For BMRB entry 25232: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 213 (I): N 123.936 123.936 121.358 2.578 RESID 213 (I): HA 4.174 4.174 4.338 -0.164 RESID 213 (I): C 175.933 175.933 175.730 0.203 RESID 213 (I): CA 60.955 60.955 60.731 0.224 RESID 213 (I): CB 38.605 38.605 38.823 -0.218 RESID 213 (I): H 8.501 8.501 7.905 0.596 RESID 214 (R): N 126.456 126.456 127.829 -1.373 RESID 214 (R): HA 4.421 4.421 4.421 0.000 RESID 214 (R): C 175.884 175.884 175.305 0.579 RESID 214 (R): CA 55.888 55.888 55.590 0.298 RESID 214 (R): CB 30.889 30.889 28.534 2.355 RESID 214 (R): H 8.578 8.578 8.730 -0.152 RESID 215 (R): N 123.448 123.448 121.380 2.068 RESID 215 (R): HA 4.314 4.314 4.413 -0.099 RESID 215 (R): C 175.825 175.825 174.414 1.411 RESID 215 (R): CA 55.983 55.983 55.374 0.609 RESID 215 (R): CB 30.933 30.933 32.371 -1.438 RESID 215 (R): H 8.566 8.566 7.897 0.669 RESID 216 (R): N 122.366 122.366 119.848 2.518 RESID 216 (R): HA 4.373 4.373 4.154 0.219 RESID 216 (R): C 175.759 175.759 175.342 0.417 RESID 216 (R): CA 55.992 55.992 57.630 -1.638 RESID 216 (R): CB 30.981 30.981 27.862 3.119 RESID 216 (R): H 8.487 8.487 8.899 -0.412 RESID 217 (Y): N 121.206 121.206 119.205 2.001 RESID 217 (Y): HA 4.625 4.625 4.605 0.020 RESID 217 (Y): C 175.276 175.276 175.232 0.044 RESID 217 (Y): CA 57.594 57.594 58.742 -1.148 RESID 217 (Y): CB 39.016 39.016 40.778 -1.762 RESID 217 (Y): H 8.400 8.400 8.684 -0.284 RESID 218 (N): N 120.537 120.537 118.998 1.539 RESID 218 (N): HA 4.754 4.754 5.021 -0.267 RESID 218 (N): C 175.283 175.283 175.538 -0.255 RESID 218 (N): CA 52.790 52.790 52.011 0.779 RESID 218 (N): CB 38.963 38.963 40.324 -1.361 RESID 218 (N): H 8.596 8.596 8.876 -0.280 RESID 219 (M): N 121.169 121.169 119.590 1.579 RESID 219 (M): HA 4.340 4.340 4.369 -0.029 RESID 219 (M): C 176.606 176.606 177.040 -0.434 RESID 219 (M): CA 56.627 56.627 58.015 -1.388 RESID 219 (M): CB 32.148 32.148 31.339 0.809 RESID 219 (M): H 8.497 8.497 8.660 -0.163 RESID 220 (A): N 122.833 122.833 123.076 -0.243 RESID 220 (A): HA 4.238 4.238 4.020 0.218 RESID 220 (A): C 178.397 178.397 179.507 -1.110 RESID 220 (A): CA 53.666 53.666 55.342 -1.676 RESID 220 (A): CB 18.820 18.820 17.829 0.991 RESID 220 (A): H 8.360 8.360 8.548 -0.188 RESID 221 (D): N 118.716 118.716 119.624 -0.908 RESID 221 (D): HA 4.539 4.539 4.406 0.133 RESID 221 (D): C 177.103 177.103 178.365 -1.262 RESID 221 (D): CA 55.298 55.298 57.684 -2.386 RESID 221 (D): CB 40.841 40.841 40.631 0.210 RESID 221 (D): H 8.148 8.148 7.639 0.509 RESID 222 (L): N 121.512 121.512 120.614 0.898 RESID 222 (L): HA 4.274 4.274 4.074 0.200 RESID 222 (L): C 178.323 178.323 179.028 -0.705 RESID 222 (L): CA 56.407 56.407 57.964 -1.557 RESID 222 (L): CB 41.914 41.914 41.759 0.155 RESID 222 (L): H 8.061 8.061 7.370 0.691 RESID 223 (L): N 120.847 120.847 119.188 1.659 RESID 223 (L): HA 4.289 4.289 3.813 0.476 RESID 223 (L): C 178.216 178.216 179.169 -0.953 RESID 223 (L): CA 56.268 56.268 58.054 -1.786 RESID 223 (L): CB 41.785 41.785 41.446 0.339 RESID 223 (L): H 8.125 8.125 8.190 -0.065 RESID 224 (M): N 119.639 119.639 118.977 0.662 RESID 224 (M): C 177.185 177.185 177.903 -0.718 RESID 224 (M): CA 56.521 56.521 59.307 -2.786 RESID 224 (M): CB 33.235 33.235 32.410 0.826 RESID 224 (M): H 8.120 8.120 8.563 -0.443 RESID 225 (E): N 121.352 121.352 119.367 1.985 RESID 225 (E): HA 4.258 4.258 4.077 0.181 RESID 225 (E): CA 57.389 57.389 59.674 -2.285 RESID 225 (E): CB 29.980 29.980 29.681 0.299 RESID 225 (E): H 8.439 8.439 8.463 -0.024 RESID 226 (K): N 121.603 121.603 118.735 2.868 RESID 226 (K): HA 4.339 4.339 4.109 0.230 RESID 226 (K): C 176.938 176.938 179.237 -2.299 RESID 226 (K): CA 57.020 57.020 58.589 -1.569 RESID 226 (K): CB 32.695 32.695 32.108 0.588 RESID 226 (K): H 8.296 8.296 8.007 0.289 RESID 227 (L): N 122.519 122.519 121.678 0.841 RESID 227 (L): HA 4.341 4.341 4.000 0.341 RESID 227 (L): C 178.318 178.318 177.978 0.340 RESID 227 (L): CA 56.151 56.151 58.064 -1.913 RESID 227 (L): CB 42.171 42.171 41.815 0.356 RESID 227 (L): H 8.272 8.272 8.165 0.107 RESID 228 (E): N 120.802 120.802 118.627 2.175 RESID 228 (E): HA 4.078 4.078 3.836 0.242 RESID 228 (E): C 178.315 178.315 178.760 -0.445 RESID 228 (E): CA 57.718 57.718 59.499 -1.781 RESID 228 (E): CB 30.110 30.110 28.798 1.312 RESID 228 (E): H 8.341 8.341 8.676 -0.335 RESID 229 (Q): N 120.935 120.935 120.228 0.707 RESID 229 (Q): HA 4.265 4.265 4.026 0.239 RESID 229 (Q): CA 57.280 57.280 58.745 -1.465 RESID 229 (Q): CB 29.470 29.470 28.411 1.059 RESID 229 (Q): H 8.516 8.516 7.955 0.561 RESID 230 (D): N 118.703 118.703 120.745 -2.042 RESID 230 (D): HA 4.606 4.606 4.428 0.178 RESID 230 (D): CA 55.923 55.923 57.338 -1.415 RESID 230 (D): H 8.194 8.194 8.051 0.143 RESID 231 (L): HA 4.318 4.318 3.934 0.384 RESID 231 (L): CA 58.827 58.827 57.999 0.828 RESID 231 (L): CB 42.389 42.389 41.984 0.405 RESID 231 (L): H 8.306 8.306 8.402 -0.096 RESID 232 (V): N 117.552 117.552 118.343 -0.791 RESID 232 (V): HA 3.288 3.288 3.628 -0.340 RESID 232 (V): C 179.588 179.588 177.412 2.176 RESID 232 (V): CA 66.798 66.798 66.027 0.771 RESID 232 (V): CB 31.123 31.123 31.669 -0.546 RESID 232 (V): H 8.179 8.179 8.462 -0.283 RESID 233 (S): N 118.690 118.690 116.028 2.662 RESID 233 (S): HA 4.062 4.062 4.094 -0.032 RESID 233 (S): CA 57.294 57.294 61.944 -4.650 RESID 233 (S): CB 62.341 62.341 62.725 -0.384 RESID 233 (S): H 8.404 8.404 8.076 0.328 RESID 234 (R): N 121.871 121.871 120.997 0.874 RESID 234 (R): HA 4.305 4.305 4.075 0.230 RESID 234 (R): C 179.906 179.906 178.900 1.006 RESID 234 (R): CA 58.256 58.256 58.475 -0.219 RESID 234 (R): CB 29.983 29.983 29.654 0.329 RESID 234 (R): H 8.311 8.311 8.456 -0.145 RESID 235 (V): N 122.011 122.011 119.896 2.115 RESID 235 (V): HA 3.836 3.836 3.833 0.003 RESID 235 (V): C 178.328 178.328 179.050 -0.722 RESID 235 (V): CA 67.740 67.740 66.078 1.662 RESID 235 (V): CB 31.402 31.402 31.498 -0.096 RESID 235 (V): H 9.125 9.125 8.524 0.601 RESID 236 (T): N 117.768 117.768 117.460 0.308 RESID 236 (T): HA 3.885 3.885 3.971 -0.086 RESID 236 (T): C 175.954 175.954 176.380 -0.426 RESID 236 (T): CA 67.753 67.753 67.526 0.227 RESID 236 (T): CB 68.266 68.266 68.329 -0.063 RESID 236 (T): H 8.283 8.283 8.563 -0.280 RESID 237 (E): N 121.497 121.497 121.226 0.271 RESID 237 (E): HA 3.926 3.926 4.008 -0.082 RESID 237 (E): C 178.530 178.530 178.893 -0.363 RESID 237 (E): CA 59.641 59.641 59.567 0.074 RESID 237 (E): CB 29.328 29.328 29.330 -0.002 RESID 237 (E): H 8.063 8.063 8.571 -0.508 RESID 238 (C): N 115.392 115.392 117.124 -1.732 RESID 238 (C): HA 3.668 3.668 4.189 -0.521 RESID 238 (C): C 176.940 176.940 176.967 -0.027 RESID 238 (C): CA 63.692 63.692 62.123 1.569 RESID 238 (C): CB 25.734 25.734 26.600 -0.866 RESID 238 (C): H 7.445 7.445 8.486 -1.041 RESID 239 (L): N 120.825 120.825 120.768 0.057 RESID 239 (L): HA 4.031 4.031 4.304 -0.273 RESID 239 (L): C 177.743 177.743 179.614 -1.871 RESID 239 (L): CA 58.748 58.748 57.200 1.548 RESID 239 (L): CB 41.639 41.639 40.986 0.653 RESID 239 (L): H 8.436 8.436 7.728 0.708 RESID 240 (T): N 103.045 103.045 113.648 -10.603 RESID 240 (T): HA 4.392 4.392 4.234 0.158 RESID 240 (T): C 176.271 176.271 175.514 0.757 RESID 240 (T): CA 63.086 63.086 65.586 -2.500 RESID 240 (T): CB 68.947 68.947 68.715 0.232 RESID 240 (T): H 8.104 8.104 7.840 0.264 RESID 241 (T): N 112.096 112.096 112.618 -0.522 RESID 241 (T): HA 4.280 4.280 4.158 0.122 RESID 241 (T): C 175.165 175.165 175.232 -0.067 RESID 241 (T): CA 64.388 64.388 63.739 0.649 RESID 241 (T): CB 70.189 70.189 68.839 1.350 RESID 241 (T): H 7.548 7.548 7.339 0.209 RESID 242 (V): N 124.601 124.601 123.824 0.777 RESID 242 (V): HA 3.975 3.975 4.102 -0.127 RESID 242 (V): C 175.733 175.733 177.247 -1.514 RESID 242 (V): CA 62.642 62.642 61.860 0.782 RESID 242 (V): CB 30.538 30.538 31.596 -1.058 RESID 242 (V): H 7.697 7.697 7.387 0.310 RESID 243 (K): N 128.545 128.545 128.444 0.101 RESID 243 (K): HA 4.035 4.035 4.053 -0.018 RESID 243 (K): C 177.865 177.865 176.380 1.485 RESID 243 (K): CA 58.658 58.658 58.851 -0.193 RESID 243 (K): CB 32.251 32.251 31.848 0.403 RESID 243 (K): H 8.505 8.505 8.793 -0.288 RESID 244 (S): N 119.187 119.187 113.799 5.388 RESID 244 (S): HA 4.128 4.128 4.457 -0.329 RESID 244 (S): CA 61.614 61.614 58.937 2.677 RESID 244 (S): CB 63.744 63.744 63.456 0.288 RESID 244 (S): H 8.803 8.803 7.989 0.814 RESID 245 (V): N 126.055 126.055 123.026 3.029 RESID 245 (V): HA 4.293 4.293 3.975 0.318 RESID 245 (V): C 175.540 175.540 174.465 1.075 RESID 245 (V): CA 63.466 63.466 62.243 1.223 RESID 245 (V): CB 30.417 30.417 32.686 -2.269 RESID 245 (V): H 8.309 8.309 7.556 0.753 RESID 246 (N): N 126.742 126.742 124.303 2.439 RESID 246 (N): HA 5.160 5.160 4.822 0.338 RESID 246 (N): C 177.384 177.384 176.072 1.312 RESID 246 (N): CA 51.109 51.109 52.160 -1.051 RESID 246 (N): CB 40.766 40.766 41.081 -0.315 RESID 246 (N): H 9.199 9.199 8.736 0.463 RESID 247 (K): N 118.492 118.492 120.729 -2.237 RESID 247 (K): HA 3.895 3.895 4.212 -0.317 RESID 247 (K): C 178.943 178.943 178.517 0.426 RESID 247 (K): CA 60.542 60.542 58.993 1.549 RESID 247 (K): CB 32.102 32.102 31.951 0.151 RESID 247 (K): H 8.651 8.651 8.708 -0.057 RESID 248 (T): N 119.277 119.277 113.128 6.149 RESID 248 (T): HA 4.039 4.039 4.436 -0.397 RESID 248 (T): CA 66.538 66.538 64.555 1.983 RESID 248 (T): CB 68.148 68.148 67.817 0.331 RESID 248 (T): H 8.176 8.176 8.176 -0.000 RESID 249 (D): N 124.062 124.062 122.177 1.885 RESID 249 (D): HA 4.353 4.353 4.429 -0.076 RESID 249 (D): C 178.531 178.531 178.600 -0.069 RESID 249 (D): CA 57.049 57.049 58.045 -0.996 RESID 249 (D): CB 41.278 41.278 40.636 0.642 RESID 249 (D): H 8.638 8.638 8.315 0.323 RESID 250 (S): N 113.611 113.611 115.103 -1.492 RESID 250 (S): HA 3.980 3.980 4.139 -0.159 RESID 250 (S): CA 62.812 62.812 61.824 0.988 RESID 250 (S): CB 69.373 69.373 62.773 6.600 RESID 250 (S): H 8.257 8.257 7.914 0.343 RESID 251 (Q): N 120.288 120.288 120.711 -0.423 RESID 251 (Q): HA 3.950 3.950 4.026 -0.076 RESID 251 (Q): C 178.815 178.815 177.600 1.215 RESID 251 (Q): CA 59.334 59.334 59.244 0.090 RESID 251 (Q): CB 27.866 27.866 28.363 -0.497 RESID 251 (Q): H 7.813 7.813 7.767 0.046 RESID 252 (T): N 117.484 117.484 116.911 0.573 RESID 252 (T): HA 4.030 4.030 4.062 -0.032 RESID 252 (T): CA 66.031 66.031 66.562 -0.531 RESID 252 (T): CB 68.304 68.304 68.367 -0.063 RESID 252 (T): H 8.338 8.338 7.478 0.860 RESID 253 (L): N 125.619 125.619 121.623 3.996 RESID 253 (L): HA 4.115 4.115 4.118 -0.003 RESID 253 (L): C 178.697 178.697 178.529 0.168 RESID 253 (L): CA 58.994 58.994 56.986 2.009 RESID 253 (L): CB 42.185 42.185 40.590 1.595 RESID 253 (L): H 8.713 8.713 7.735 0.978 RESID 254 (L): N 118.472 118.472 119.976 -1.504 RESID 254 (L): HA 4.304 4.304 3.990 0.314 RESID 254 (L): CA 57.430 57.430 58.222 -0.792 RESID 254 (L): CB 41.043 41.043 41.955 -0.912 RESID 254 (L): H 8.357 8.357 7.981 0.376 RESID 255 (T): N 111.266 111.266 110.604 0.662 RESID 255 (T): HA 4.181 4.181 4.062 0.119 RESID 255 (T): C 175.525 175.525 176.225 -0.700 RESID 255 (T): CA 64.715 64.715 65.156 -0.441 RESID 255 (T): CB 68.863 68.863 68.882 -0.019 RESID 255 (T): H 7.962 7.962 7.952 0.010 RESID 256 (T): N 117.728 117.728 115.534 2.194 RESID 256 (T): HA 3.929 3.929 4.025 -0.096 RESID 256 (T): C 174.296 174.296 174.879 -0.583 RESID 256 (T): CA 66.052 66.052 64.592 1.460 RESID 256 (T): CB 69.328 69.328 69.242 0.086 RESID 256 (T): H 7.800 7.800 7.650 0.150 RESID 257 (F): N 118.198 118.198 116.242 1.956 RESID 257 (F): HA 4.626 4.626 4.795 -0.169 RESID 257 (F): CA 59.201 59.201 57.286 1.915 RESID 257 (F): CB 40.514 40.514 40.254 0.260 RESID 257 (F): H 8.217 8.217 7.678 0.539 RESID 258 (G): N 107.174 107.174 108.838 -1.664 RESID 258 (G): C 172.689 172.689 174.012 -1.323 RESID 258 (G): CA 47.182 47.182 46.177 1.005 RESID 258 (G): H 8.279 8.279 7.913 0.366 RESID 259 (S): N 110.957 110.957 112.630 -1.673 RESID 259 (S): HA 4.604 4.604 4.709 -0.105 RESID 259 (S): C 174.484 174.484 174.178 0.306 RESID 259 (S): CA 55.946 55.946 56.353 -0.407 RESID 259 (S): CB 66.156 66.156 65.368 0.788 RESID 259 (S): H 7.560 7.560 7.621 -0.061 RESID 260 (L): N 124.466 124.466 126.252 -1.786 RESID 260 (L): HA 4.164 4.164 4.285 -0.121 RESID 260 (L): CA 57.763 57.763 57.293 0.470 RESID 260 (L): CB 40.402 40.402 42.495 -2.093 RESID 260 (L): H 10.469 10.469 8.728 1.741 RESID 261 (E): N 118.605 118.605 118.309 0.296 RESID 261 (E): HA 3.449 3.449 3.891 -0.442 RESID 261 (E): C 177.548 177.548 178.659 -1.111 RESID 261 (E): CA 60.038 60.038 59.345 0.693 RESID 261 (E): CB 29.792 29.792 28.463 1.329 RESID 261 (E): H 8.022 8.022 8.488 -0.466 RESID 262 (Q): N 117.616 117.616 117.653 -0.037 RESID 262 (Q): HA 4.102 4.102 4.015 0.087 RESID 262 (Q): C 178.041 178.041 177.402 0.639 RESID 262 (Q): CA 58.323 58.323 57.739 0.584 RESID 262 (Q): CB 29.370 29.370 28.096 1.274 RESID 262 (Q): H 7.821 7.821 8.254 -0.433 RESID 263 (L): N 122.354 122.354 121.204 1.150 RESID 263 (L): HA 3.234 3.234 3.984 -0.750 RESID 263 (L): C 177.994 177.994 178.851 -0.857 RESID 263 (L): CA 58.293 58.293 57.884 0.409 RESID 263 (L): CB 42.457 42.457 42.495 -0.038 RESID 263 (L): H 7.695 7.695 7.560 0.135 RESID 264 (I): N 117.795 117.795 119.696 -1.901 RESID 264 (I): HA 3.325 3.325 3.811 -0.486 RESID 264 (I): CA 64.763 64.763 62.857 1.906 RESID 264 (I): CB 38.056 38.056 37.438 0.619 RESID 264 (I): H 8.336 8.336 8.130 0.206 RESID 265 (A): N 117.638 117.638 120.451 -2.813 RESID 265 (A): HA 4.237 4.237 4.279 -0.042 RESID 265 (A): C 177.359 177.359 176.874 0.485 RESID 265 (A): CA 52.409 52.409 52.322 0.087 RESID 265 (A): CB 19.047 19.047 19.130 -0.083 RESID 265 (A): H 7.208 7.208 7.751 -0.543 RESID 266 (A): N 122.167 122.167 121.035 1.132 RESID 266 (A): HA 4.370 4.370 4.393 -0.023 RESID 266 (A): C 177.988 177.988 176.077 1.911 RESID 266 (A): CA 52.459 52.459 51.027 1.432 RESID 266 (A): CB 19.779 19.779 19.618 0.161 RESID 266 (A): H 7.123 7.123 7.199 -0.076 RESID 267 (S): N 118.003 118.003 117.333 0.670 RESID 267 (S): HA 4.584 4.584 4.785 -0.201 RESID 267 (S): CA 56.929 56.929 56.086 0.843 RESID 267 (S): CB 65.366 65.366 64.699 0.667 RESID 267 (S): H 9.146 9.146 8.477 0.669 RESID 268 (R): N 121.004 121.004 120.290 0.714 RESID 268 (R): HA 3.498 3.498 4.022 -0.524 RESID 268 (R): C 178.710 178.710 178.156 0.554 RESID 268 (R): CA 60.221 60.221 59.907 0.314 RESID 268 (R): CB 29.435 29.435 30.045 -0.610 RESID 268 (R): H 8.466 8.466 8.579 -0.113 RESID 269 (E): N 117.760 117.760 117.721 0.039 RESID 269 (E): HA 3.887 3.887 4.162 -0.275 RESID 269 (E): C 178.429 178.429 178.675 -0.246 RESID 269 (E): CA 59.913 59.913 58.430 1.483 RESID 269 (E): CB 28.920 28.920 28.854 0.066 RESID 269 (E): H 8.391 8.391 8.100 0.291 RESID 270 (D): N 119.993 119.993 121.445 -1.452 RESID 270 (D): HA 4.435 4.435 4.613 -0.178 RESID 270 (D): C 180.203 180.203 178.791 1.412 RESID 270 (D): CA 56.936 56.936 57.492 -0.555 RESID 270 (D): CB 40.768 40.768 40.809 -0.042 RESID 270 (D): H 8.030 8.030 7.624 0.406 RESID 271 (L): N 119.376 119.376 119.748 -0.372 RESID 271 (L): HA 4.188 4.188 4.555 -0.367 RESID 271 (L): C 178.277 178.277 178.355 -0.078 RESID 271 (L): CA 58.252 58.252 57.303 0.949 RESID 271 (L): CB 42.541 42.541 42.182 0.359 RESID 271 (L): H 8.100 8.100 8.419 -0.319 RESID 272 (A): N 117.966 117.966 119.480 -1.514 RESID 272 (A): HA 3.861 3.861 4.302 -0.441 RESID 272 (A): C 178.564 178.564 178.837 -0.273 RESID 272 (A): CA 53.953 53.953 53.698 0.255 RESID 272 (A): CB 17.955 17.955 19.156 -1.201 RESID 272 (A): H 7.845 7.845 7.756 0.089 RESID 273 (L): N 117.170 117.170 118.892 -1.722 RESID 273 (L): HA 4.276 4.276 4.264 0.012 RESID 273 (L): C 177.959 177.959 176.518 1.441 RESID 273 (L): CA 54.983 54.983 56.047 -1.065 RESID 273 (L): CB 42.333 42.333 42.440 -0.106 RESID 273 (L): H 7.423 7.423 7.437 -0.014 RESID 274 (C): N 122.698 122.698 118.988 3.710 RESID 274 (C): HA 4.543 4.543 4.212 0.331 RESID 274 (C): C 173.427 173.427 173.293 0.134 RESID 274 (C): CA 58.375 58.375 58.712 -0.337 RESID 274 (C): CB 26.976 26.976 26.529 0.447 RESID 274 (C): H 7.713 7.713 7.651 0.062 RESID 275 (P): HA 4.273 4.273 4.295 -0.022 RESID 275 (P): C 177.271 177.271 177.381 -0.110 RESID 275 (P): CA 64.514 64.514 63.775 0.739 RESID 275 (P): CB 31.767 31.767 31.297 0.470 RESID 276 (G): N 111.211 111.211 113.633 -2.422 RESID 276 (G): C 174.184 174.184 174.706 -0.522 RESID 276 (G): CA 45.670 45.670 46.068 -0.398 RESID 276 (G): H 8.757 8.757 8.618 0.139 RESID 277 (L): N 123.822 123.822 120.843 2.979 RESID 277 (L): HA 4.392 4.392 4.579 -0.187 RESID 277 (L): C 177.650 177.650 175.292 2.358 RESID 277 (L): CA 56.240 56.240 55.872 0.368 RESID 277 (L): CB 42.026 42.026 43.794 -1.768 RESID 277 (L): H 7.757 7.757 7.386 0.371 RESID 278 (G): N 107.079 107.079 103.811 3.268 RESID 278 (G): C 172.133 172.133 172.187 -0.054 RESID 278 (G): CA 44.655 44.655 45.139 -0.484 RESID 278 (G): H 8.349 8.349 7.903 0.446 RESID 279 (P): HA 4.234 4.234 4.433 -0.199 RESID 279 (P): CA 65.293 65.293 64.204 1.089 RESID 279 (P): CB 31.886 31.886 32.669 -0.783 RESID 280 (Q): HA 4.248 4.248 4.176 0.072 RESID 280 (Q): CA 59.258 59.258 58.970 0.288 RESID 280 (Q): CB 28.178 28.178 27.893 0.285 RESID 281 (K): N 120.656 120.656 119.344 1.312 RESID 281 (K): HA 3.844 3.844 4.047 -0.203 RESID 281 (K): C 178.247 178.247 178.634 -0.387 RESID 281 (K): CA 60.208 60.208 59.146 1.062 RESID 281 (K): CB 33.451 33.451 31.518 1.933 RESID 281 (K): H 8.643 8.643 8.302 0.341 RESID 282 (A): N 117.707 117.707 122.190 -4.483 RESID 282 (A): HA 3.869 3.869 4.009 -0.140 RESID 282 (A): C 178.746 178.746 179.472 -0.726 RESID 282 (A): CA 55.582 55.582 55.455 0.127 RESID 282 (A): CB 18.835 18.835 18.323 0.511 RESID 282 (A): H 7.757 7.757 7.929 -0.172 RESID 283 (R): N 116.840 116.840 116.864 -0.024 RESID 283 (R): HA 3.882 3.882 4.071 -0.189 RESID 283 (R): C 177.481 177.481 179.211 -1.730 RESID 283 (R): CA 59.800 59.800 58.498 1.302 RESID 283 (R): CB 29.546 29.546 29.378 0.168 RESID 283 (R): H 7.676 7.676 7.655 0.021 RESID 284 (R): N 117.269 117.269 119.411 -2.142 RESID 284 (R): HA 4.189 4.189 4.228 -0.039 RESID 284 (R): C 179.412 179.412 178.674 0.738 RESID 284 (R): CA 59.349 59.349 57.603 1.746 RESID 284 (R): CB 30.477 30.477 29.459 1.018 RESID 284 (R): H 7.763 7.763 7.912 -0.149 RESID 285 (L): N 119.222 119.222 121.284 -2.062 RESID 285 (L): HA 4.169 4.169 3.959 0.210 RESID 285 (L): C 176.666 176.666 179.057 -2.391 RESID 285 (L): CA 57.716 57.716 58.383 -0.667 RESID 285 (L): CB 42.185 42.185 41.859 0.326 RESID 285 (L): H 8.380 8.380 8.583 -0.203 RESID 286 (F): N 118.854 118.854 119.459 -0.605 RESID 286 (F): HA 3.850 3.850 4.195 -0.345 RESID 286 (F): C 179.210 179.210 177.481 1.729 RESID 286 (F): CA 63.079 63.079 61.573 1.506 RESID 286 (F): CB 39.430 39.430 39.255 0.175 RESID 286 (F): H 8.647 8.647 8.774 -0.127 RESID 287 (D): N 119.341 119.341 119.182 0.159 RESID 287 (D): HA 4.611 4.611 4.342 0.269 RESID 287 (D): C 178.829 178.829 178.181 0.648 RESID 287 (D): CA 57.648 57.648 58.035 -0.387 RESID 287 (D): CB 39.437 39.437 41.023 -1.586 RESID 287 (D): H 8.803 8.803 7.798 1.005 RESID 288 (V): N 121.334 121.334 114.822 6.512 RESID 288 (V): HA 3.596 3.596 3.788 -0.192 RESID 288 (V): C 175.922 175.922 177.657 -1.735 RESID 288 (V): CA 67.133 67.133 65.781 1.352 RESID 288 (V): CB 30.952 30.952 31.849 -0.897 RESID 288 (V): H 7.898 7.898 7.787 0.111 RESID 289 (L): N 113.845 113.845 116.868 -3.023 RESID 289 (L): HA 3.580 3.580 4.003 -0.423 RESID 289 (L): C 175.067 175.067 177.384 -2.317 RESID 289 (L): CA 55.429 55.429 56.283 -0.854 RESID 289 (L): CB 41.670 41.670 42.161 -0.491 RESID 289 (L): H 7.133 7.133 7.669 -0.536 RESID 290 (H): N 110.324 110.324 113.412 -3.088 RESID 290 (H): HA 4.445 4.445 4.544 -0.099 RESID 290 (H): C 175.218 175.218 174.932 0.286 RESID 290 (H): CA 56.054 56.054 55.340 0.715 RESID 290 (H): CB 30.283 30.283 30.815 -0.532 RESID 290 (H): H 7.344 7.344 7.406 -0.062 RESID 291 (E): N 126.466 126.466 121.198 5.268 RESID 291 (E): HA 4.442 4.442 4.675 -0.233 RESID 291 (E): C 172.740 172.740 174.921 -2.181 RESID 291 (E): CA 55.506 55.506 53.043 2.463 RESID 291 (E): CB 29.627 29.627 30.398 -0.771 RESID 291 (E): H 8.896 8.896 7.666 1.230 RESID 292 (P): HA 4.709 4.709 4.206 0.503 RESID 292 (P): CA 61.807 61.807 62.125 -0.318 RESID 292 (P): CB 31.722 31.722 32.429 -0.708 RESID 293 (F): N 117.379 117.379 118.970 -1.591 RESID 293 (F): HA 4.544 4.544 4.351 0.193 RESID 293 (F): C 177.464 177.464 176.885 0.579 RESID 293 (F): CA 61.451 61.451 59.684 1.768 RESID 293 (F): CB 40.333 40.333 38.588 1.745 RESID 293 (F): H 7.937 7.937 8.009 -0.072 RESID 294 (L): N 116.675 116.675 117.351 -0.676 RESID 294 (L): HA 4.732 4.732 4.400 0.332 RESID 294 (L): C 176.724 176.724 177.993 -1.269 RESID 294 (L): CA 54.095 54.095 54.794 -0.699 RESID 294 (L): CB 42.219 42.219 41.369 0.850 RESID 294 (L): H 8.218 8.218 7.912 0.306 RESID 295 (K): N 121.803 121.803 115.774 6.029 RESID 295 (K): HA 4.162 4.162 3.984 0.178 RESID 295 (K): C 176.701 176.701 175.337 1.364 RESID 295 (K): CA 57.369 57.369 58.506 -1.137 RESID 295 (K): CB 33.199 33.199 31.666 1.533 RESID 295 (K): H 8.133 8.133 7.851 0.282 RESID 296 (V): N 122.162 122.162 122.376 -0.214 RESID 296 (V): HA 4.446 4.446 4.402 0.044 RESID 296 (V): C 174.315 174.315 173.882 0.433 RESID 296 (V): CA 59.430 59.430 58.955 0.475 RESID 296 (V): CB 32.830 32.830 32.557 0.273 RESID 296 (V): H 8.307 8.307 8.014 0.293 RESID 297 (P): HA 4.433 4.433 4.758 -0.325 RESID 297 (P): C 177.516 177.516 177.595 -0.079 RESID 297 (P): CA 63.390 63.390 62.170 1.220 RESID 297 (P): CB 32.062 32.062 33.764 -1.702 RESID 298 (G): N 109.482 109.482 106.231 3.251 RESID 298 (G): C 174.776 174.776 173.868 0.908 RESID 298 (G): CA 45.311 45.311 45.742 -0.431 RESID 298 (G): H 8.595 8.595 8.804 -0.209 RESID 299 (G): N 108.802 108.802 105.667 3.135 RESID 299 (G): C 174.255 174.255 173.089 1.166 RESID 299 (G): CA 45.324 45.324 44.505 0.819 RESID 299 (G): H 8.432 8.432 7.612 0.820 RESID 300 (L): N 121.362 121.362 124.496 -3.134 RESID 300 (L): HA 4.330 4.330 4.207 0.123 RESID 300 (L): C 177.493 177.493 177.882 -0.389 RESID 300 (L): CA 55.291 55.291 56.197 -0.905 RESID 300 (L): CB 42.214 42.214 42.250 -0.036 RESID 300 (L): H 8.271 8.271 8.171 0.100 RESID 301 (E): N 121.269 121.269 116.584 4.685 RESID 301 (E): HA 4.210 4.210 4.119 0.091 RESID 301 (E): C 176.203 176.203 176.123 0.080 RESID 301 (E): CA 56.688 56.688 56.441 0.247 RESID 301 (E): CB 30.066 30.066 30.101 -0.035 RESID 301 (E): H 8.573 8.573 8.301 0.272 RESID 302 (H): N 119.889 119.889 119.513 0.376 RESID 302 (H): HA 4.430 4.430 4.761 -0.331 RESID 302 (H): C 174.887 174.887 173.464 1.423 RESID 302 (H): CA 56.443 56.443 54.718 1.725 RESID 302 (H): CB 30.291 30.291 31.446 -1.155 RESID 302 (H): H 8.358 8.358 7.708 0.650 N HA C CA CB H RESID 214 (R): -1.373 0.000 0.579 0.298 2.355 -0.152 RESID 215 (R): 2.068 -0.099 1.411 0.609 -1.438 0.669 RESID 216 (R): 2.518 0.219 0.417 -1.638 3.119 -0.412 RESID 217 (Y): 2.001 0.020 0.044 -1.148 -1.762 -0.284 RESID 218 (N): 1.539 -0.267 -0.255 0.779 -1.361 -0.280 RESID 219 (M): 1.579 -0.029 -0.434 -1.388 0.809 -0.163 RESID 220 (A): -0.243 0.218 -1.110 -1.676 0.991 -0.188 RESID 221 (D): -0.908 0.133 -1.262 -2.386 0.210 0.509 RESID 222 (L): 0.898 0.200 -0.705 -1.557 0.155 0.691 RESID 223 (L): 1.659 0.476 -0.953 -1.786 0.339 -0.065 RESID 224 (M): 0.662 ----- -0.718 -2.786 0.826 -0.443 RESID 225 (E): 1.985 0.181 ----- -2.285 0.299 -0.024 RESID 226 (K): 2.868 0.230 -2.299 -1.569 0.588 0.289 RESID 227 (L): 0.841 0.341 0.340 -1.913 0.356 0.107 RESID 228 (E): 2.175 0.242 -0.445 -1.781 1.312 -0.335 RESID 229 (Q): 0.707 0.239 ----- -1.465 1.059 0.561 RESID 230 (D): -2.042 0.178 ----- -1.415 ----- 0.143 RESID 231 (L): ----- 0.384 ----- 0.828 0.405 -0.096 RESID 232 (V): -0.791 -0.340 2.176 0.771 -0.546 -0.283 RESID 233 (S): 2.662 -0.032 ----- -4.650 -0.384 0.328 RESID 234 (R): 0.874 0.230 1.006 -0.219 0.329 -0.145 RESID 235 (V): 2.115 0.003 -0.722 1.662 -0.096 0.601 RESID 236 (T): 0.308 -0.086 -0.426 0.227 -0.063 -0.280 RESID 237 (E): 0.271 -0.082 -0.363 0.074 -0.002 -0.508 RESID 238 (C): -1.732 -0.521 -0.027 1.569 -0.866 -1.041 RESID 239 (L): 0.057 -0.273 -1.871 1.548 0.653 0.708 RESID 240 (T): -10.603 0.158 0.757 -2.500 0.232 0.264 RESID 241 (T): -0.522 0.122 -0.067 0.649 1.350 0.209 RESID 242 (V): 0.777 -0.127 -1.514 0.782 -1.058 0.310 RESID 243 (K): 0.101 -0.018 1.485 -0.193 0.403 -0.288 RESID 244 (S): 5.388 -0.329 ----- 2.677 0.288 0.814 RESID 245 (V): 3.029 0.318 1.075 1.223 -2.269 0.753 RESID 246 (N): 2.439 0.338 1.312 -1.051 -0.315 0.463 RESID 247 (K): -2.237 -0.317 0.426 1.549 0.151 -0.057 RESID 248 (T): 6.149 -0.397 ----- 1.983 0.331 -0.000 RESID 249 (D): 1.885 -0.076 -0.069 -0.996 0.642 0.323 RESID 250 (S): -1.492 -0.159 ----- 0.988 6.600 0.343 RESID 251 (Q): -0.423 -0.076 1.215 0.090 -0.497 0.046 RESID 252 (T): 0.573 -0.032 ----- -0.531 -0.063 0.860 RESID 253 (L): 3.996 -0.003 0.168 2.009 1.595 0.978 RESID 254 (L): -1.504 0.314 ----- -0.792 -0.912 0.376 RESID 255 (T): 0.662 0.119 -0.700 -0.441 -0.019 0.010 RESID 256 (T): 2.194 -0.096 -0.583 1.460 0.086 0.150 RESID 257 (F): 1.956 -0.169 ----- 1.915 0.260 0.539 RESID 258 (G): -1.664 ----- -1.323 1.005 ----- 0.366 RESID 259 (S): -1.673 -0.105 0.306 -0.407 0.788 -0.061 RESID 260 (L): -1.786 -0.121 ----- 0.470 -2.093 1.741 RESID 261 (E): 0.296 -0.442 -1.111 0.693 1.329 -0.466 RESID 262 (Q): -0.037 0.087 0.639 0.584 1.274 -0.433 RESID 263 (L): 1.150 -0.750 -0.857 0.409 -0.038 0.135 RESID 264 (I): -1.901 -0.486 ----- 1.906 0.619 0.206 RESID 265 (A): -2.813 -0.042 0.485 0.087 -0.083 -0.543 RESID 266 (A): 1.132 -0.023 1.911 1.432 0.161 -0.076 RESID 267 (S): 0.670 -0.201 ----- 0.843 0.667 0.669 RESID 268 (R): 0.714 -0.524 0.554 0.314 -0.610 -0.113 RESID 269 (E): 0.039 -0.275 -0.246 1.483 0.066 0.291 RESID 270 (D): -1.452 -0.178 1.412 -0.555 -0.042 0.406 RESID 271 (L): -0.372 -0.367 -0.078 0.949 0.359 -0.319 RESID 272 (A): -1.514 -0.441 -0.273 0.255 -1.201 0.089 RESID 273 (L): -1.722 0.012 1.441 -1.065 -0.106 -0.014 RESID 274 (C): 3.710 0.331 0.134 -0.337 0.447 0.062 RESID 275 (P): ----- -0.022 -0.110 0.739 0.470 ----- RESID 276 (G): -2.422 ----- -0.522 -0.398 ----- 0.139 RESID 277 (L): 2.979 -0.187 2.358 0.368 -1.768 0.371 RESID 278 (G): 3.268 ----- -0.054 -0.484 ----- 0.446 RESID 279 (P): ----- -0.199 ----- 1.089 -0.783 ----- RESID 280 (Q): ----- 0.072 ----- 0.288 0.285 ----- RESID 281 (K): 1.312 -0.203 -0.387 1.062 1.933 0.341 RESID 282 (A): -4.483 -0.140 -0.726 0.127 0.511 -0.172 RESID 283 (R): -0.024 -0.189 -1.730 1.302 0.168 0.021 RESID 284 (R): -2.142 -0.039 0.738 1.746 1.018 -0.149 RESID 285 (L): -2.062 0.210 -2.391 -0.667 0.326 -0.203 RESID 286 (F): -0.605 -0.345 1.729 1.506 0.175 -0.127 RESID 287 (D): 0.159 0.269 0.648 -0.387 -1.586 1.005 RESID 288 (V): 6.512 -0.192 -1.735 1.352 -0.897 0.111 RESID 289 (L): -3.023 -0.423 -2.317 -0.854 -0.491 -0.536 RESID 290 (H): -3.088 -0.099 0.286 0.715 -0.532 -0.062 RESID 291 (E): 5.268 -0.233 -2.181 2.463 -0.771 1.230 RESID 292 (P): ----- 0.503 ----- -0.318 -0.708 ----- RESID 293 (F): -1.591 0.193 0.579 1.768 1.745 -0.072 RESID 294 (L): -0.676 0.332 -1.269 -0.699 0.850 0.306 RESID 295 (K): 6.029 0.178 1.364 -1.137 1.533 0.282 RESID 296 (V): -0.214 0.044 0.433 0.475 0.273 0.293 RESID 297 (P): ----- -0.325 -0.079 1.220 -1.702 ----- RESID 298 (G): 3.251 ----- 0.908 -0.431 ----- -0.209 RESID 299 (G): 3.135 ----- 1.166 0.819 ----- 0.820 RESID 300 (L): -3.134 0.123 -0.389 -0.905 -0.036 0.100 RESID 301 (E): 4.685 0.091 0.080 0.247 -0.035 0.272 RESID 302 (H): 0.376 -0.331 1.423 1.725 -1.155 0.650 DATA CS_STAT_INFO N RMS: 2.644 ppm Count: 84 Average Difference: -0.499 +/- 2.612 ppm DATA CS_STAT_INFO HA RMS: 0.269 ppm Count: 94 Average Difference: 0.004 +/- 0.271 ppm DATA CS_STAT_INFO C RMS: 1.092 ppm Count: 73 Average Difference: 0.015 +/- 1.100 ppm DATA CS_STAT_INFO CA RMS: 1.333 ppm Count: 90 Average Difference: -0.095 +/- 1.337 ppm DATA CS_STAT_INFO CB RMS: 1.207 ppm Count: 84 Average Difference: -0.169 +/- 1.203 ppm DATA CS_STAT_INFO HN RMS: 0.472 ppm Count: 85 Average Difference: -0.158 +/- 0.448 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 213 (I): N 123.936 123.936 122.699 1.237 RESID 213 (I): HA 4.174 4.174 4.396 -0.222 RESID 213 (I): C 175.933 175.933 175.586 0.347 RESID 213 (I): CA 60.955 60.955 60.995 -0.039 RESID 213 (I): CB 38.605 38.605 38.468 0.137 RESID 213 (I): H 8.501 8.501 8.276 0.225 RESID 214 (R): N 126.456 126.456 123.437 3.019 RESID 214 (R): HA 4.421 4.421 4.470 -0.049 RESID 214 (R): C 175.884 175.884 176.041 -0.157 RESID 214 (R): CA 55.888 55.888 55.535 0.353 RESID 214 (R): CB 30.889 30.889 30.626 0.263 RESID 214 (R): H 8.578 8.578 8.246 0.332 RESID 215 (R): N 123.448 123.448 127.896 -4.448 RESID 215 (R): HA 4.314 4.314 4.444 -0.130 RESID 215 (R): C 175.825 175.825 175.806 0.019 RESID 215 (R): CA 55.983 55.983 54.654 1.329 RESID 215 (R): CB 30.933 30.933 28.779 2.154 RESID 215 (R): H 8.566 8.566 8.932 -0.366 RESID 216 (R): N 122.366 122.366 125.471 -3.105 RESID 216 (R): HA 4.373 4.373 4.355 0.018 RESID 216 (R): C 175.759 175.759 174.716 1.043 RESID 216 (R): CA 55.992 55.992 56.411 -0.419 RESID 216 (R): CB 30.981 30.981 29.596 1.385 RESID 216 (R): H 8.487 8.487 8.269 0.218 RESID 217 (Y): N 121.206 121.206 126.565 -5.359 RESID 217 (Y): HA 4.625 4.625 4.700 -0.075 RESID 217 (Y): C 175.276 175.276 173.562 1.714 RESID 217 (Y): CA 57.594 57.594 58.255 -0.661 RESID 217 (Y): CB 39.016 39.016 39.209 -0.193 RESID 217 (Y): H 8.400 8.400 8.295 0.105 RESID 218 (N): N 120.537 120.537 123.097 -2.560 RESID 218 (N): HA 4.754 4.754 4.646 0.108 RESID 218 (N): C 175.283 175.283 174.508 0.775 RESID 218 (N): CA 52.790 52.790 52.980 -0.190 RESID 218 (N): CB 38.963 38.963 38.465 0.498 RESID 218 (N): H 8.596 8.596 8.079 0.517 RESID 219 (M): N 121.169 121.169 115.632 5.537 RESID 219 (M): HA 4.340 4.340 4.646 -0.306 RESID 219 (M): C 176.606 176.606 176.933 -0.327 RESID 219 (M): CA 56.627 56.627 56.339 0.288 RESID 219 (M): CB 32.148 32.148 32.232 -0.084 RESID 219 (M): H 8.497 8.497 8.444 0.053 RESID 220 (A): N 122.833 122.833 124.406 -1.573 RESID 220 (A): HA 4.238 4.238 3.840 0.398 RESID 220 (A): C 178.397 178.397 178.793 -0.396 RESID 220 (A): CA 53.666 53.666 55.717 -2.051 RESID 220 (A): CB 18.820 18.820 18.103 0.717 RESID 220 (A): H 8.360 8.360 8.617 -0.257 RESID 221 (D): N 118.716 118.716 117.036 1.680 RESID 221 (D): HA 4.539 4.539 4.416 0.123 RESID 221 (D): C 177.103 177.103 178.112 -1.009 RESID 221 (D): CA 55.298 55.298 56.226 -0.928 RESID 221 (D): CB 40.841 40.841 40.235 0.606 RESID 221 (D): H 8.148 8.148 8.579 -0.431 RESID 222 (L): N 121.512 121.512 122.016 -0.504 RESID 222 (L): HA 4.274 4.274 4.193 0.081 RESID 222 (L): C 178.323 178.323 178.119 0.204 RESID 222 (L): CA 56.407 56.407 57.477 -1.070 RESID 222 (L): CB 41.914 41.914 41.944 -0.030 RESID 222 (L): H 8.061 8.061 7.609 0.452 RESID 223 (L): N 120.847 120.847 120.490 0.357 RESID 223 (L): HA 4.289 4.289 4.071 0.218 RESID 223 (L): C 178.216 178.216 178.726 -0.510 RESID 223 (L): CA 56.268 56.268 57.850 -1.582 RESID 223 (L): CB 41.785 41.785 41.704 0.081 RESID 223 (L): H 8.125 8.125 8.552 -0.427 RESID 224 (M): N 119.639 119.639 118.963 0.676 RESID 224 (M): C 177.185 177.185 177.954 -0.769 RESID 224 (M): CA 56.521 56.521 58.549 -2.028 RESID 224 (M): CB 33.235 33.235 31.407 1.829 RESID 224 (M): H 8.120 8.120 8.552 -0.432 RESID 225 (E): N 121.352 121.352 119.453 1.899 RESID 225 (E): HA 4.258 4.258 3.960 0.298 RESID 225 (E): CA 57.389 57.389 59.706 -2.317 RESID 225 (E): CB 29.980 29.980 29.536 0.444 RESID 225 (E): H 8.439 8.439 8.127 0.312 RESID 226 (K): N 121.603 121.603 118.257 3.346 RESID 226 (K): HA 4.339 4.339 4.142 0.197 RESID 226 (K): C 176.938 176.938 179.204 -2.266 RESID 226 (K): CA 57.020 57.020 57.634 -0.614 RESID 226 (K): CB 32.695 32.695 31.983 0.712 RESID 226 (K): H 8.296 8.296 7.721 0.575 RESID 227 (L): N 122.519 122.519 121.910 0.609 RESID 227 (L): HA 4.341 4.341 3.974 0.367 RESID 227 (L): C 178.318 178.318 178.074 0.244 RESID 227 (L): CA 56.151 56.151 58.147 -1.996 RESID 227 (L): CB 42.171 42.171 41.767 0.405 RESID 227 (L): H 8.272 8.272 8.261 0.011 RESID 228 (E): N 120.802 120.802 118.186 2.616 RESID 228 (E): HA 4.078 4.078 3.851 0.227 RESID 228 (E): C 178.315 178.315 179.083 -0.768 RESID 228 (E): CA 57.718 57.718 59.529 -1.811 RESID 228 (E): CB 30.110 30.110 28.810 1.300 RESID 228 (E): H 8.341 8.341 8.599 -0.258 RESID 229 (Q): N 120.935 120.935 119.008 1.927 RESID 229 (Q): HA 4.265 4.265 4.037 0.228 RESID 229 (Q): CA 57.280 57.280 58.621 -1.341 RESID 229 (Q): CB 29.470 29.470 28.668 0.802 RESID 229 (Q): H 8.516 8.516 7.670 0.846 RESID 230 (D): N 118.703 118.703 121.295 -2.592 RESID 230 (D): HA 4.606 4.606 4.422 0.184 RESID 230 (D): CA 55.923 55.923 57.279 -1.357 RESID 230 (D): H 8.194 8.194 8.019 0.175 RESID 231 (L): HA 4.318 4.318 3.932 0.386 RESID 231 (L): CA 58.827 58.827 58.097 0.730 RESID 231 (L): CB 42.389 42.389 41.976 0.413 RESID 231 (L): H 8.306 8.306 8.415 -0.109 RESID 232 (V): N 117.552 117.552 118.342 -0.790 RESID 232 (V): HA 3.288 3.288 3.541 -0.253 RESID 232 (V): C 179.588 179.588 177.565 2.023 RESID 232 (V): CA 66.798 66.798 66.546 0.251 RESID 232 (V): CB 31.123 31.123 31.613 -0.490 RESID 232 (V): H 8.179 8.179 8.271 -0.092 RESID 233 (S): N 118.690 118.690 115.914 2.776 RESID 233 (S): HA 4.062 4.062 4.132 -0.070 RESID 233 (S): CA 57.294 57.294 61.368 -4.074 RESID 233 (S): CB 62.341 62.341 62.819 -0.478 RESID 233 (S): H 8.404 8.404 7.819 0.585 RESID 234 (R): N 121.871 121.871 121.317 0.554 RESID 234 (R): HA 4.305 4.305 4.058 0.247 RESID 234 (R): C 179.906 179.906 178.841 1.065 RESID 234 (R): CA 58.256 58.256 58.431 -0.175 RESID 234 (R): CB 29.983 29.983 29.517 0.466 RESID 234 (R): H 8.311 8.311 8.387 -0.076 RESID 235 (V): N 122.011 122.011 119.320 2.691 RESID 235 (V): HA 3.836 3.836 3.651 0.185 RESID 235 (V): C 178.328 178.328 177.971 0.357 RESID 235 (V): CA 67.740 67.740 66.553 1.187 RESID 235 (V): CB 31.402 31.402 31.304 0.098 RESID 235 (V): H 9.125 9.125 8.579 0.546 RESID 236 (T): N 117.768 117.768 116.792 0.976 RESID 236 (T): HA 3.885 3.885 3.939 -0.054 RESID 236 (T): C 175.954 175.954 176.593 -0.639 RESID 236 (T): CA 67.753 67.753 67.610 0.143 RESID 236 (T): CB 68.266 68.266 68.277 -0.011 RESID 236 (T): H 8.283 8.283 8.426 -0.143 RESID 237 (E): N 121.497 121.497 121.251 0.246 RESID 237 (E): HA 3.926 3.926 3.968 -0.042 RESID 237 (E): C 178.530 178.530 178.871 -0.341 RESID 237 (E): CA 59.641 59.641 59.529 0.112 RESID 237 (E): CB 29.328 29.328 29.004 0.324 RESID 237 (E): H 8.063 8.063 8.187 -0.124 RESID 238 (C): N 115.392 115.392 118.149 -2.757 RESID 238 (C): HA 3.668 3.668 4.120 -0.453 RESID 238 (C): C 176.940 176.940 177.342 -0.402 RESID 238 (C): CA 63.692 63.692 64.610 -0.918 RESID 238 (C): CB 25.734 25.734 27.274 -1.540 RESID 238 (C): H 7.445 7.445 8.552 -1.107 RESID 239 (L): N 120.825 120.825 119.634 1.191 RESID 239 (L): HA 4.031 4.031 4.139 -0.108 RESID 239 (L): C 177.743 177.743 179.456 -1.713 RESID 239 (L): CA 58.748 58.748 57.846 0.902 RESID 239 (L): CB 41.639 41.639 41.103 0.536 RESID 239 (L): H 8.436 8.436 8.395 0.041 RESID 240 (T): N 103.045 103.045 113.557 -10.512 RESID 240 (T): HA 4.392 4.392 4.171 0.221 RESID 240 (T): C 176.271 176.271 175.912 0.359 RESID 240 (T): CA 63.086 63.086 65.806 -2.720 RESID 240 (T): CB 68.947 68.947 68.686 0.261 RESID 240 (T): H 8.104 8.104 8.218 -0.114 RESID 241 (T): N 112.096 112.096 112.538 -0.442 RESID 241 (T): HA 4.280 4.280 4.166 0.114 RESID 241 (T): C 175.165 175.165 175.214 -0.049 RESID 241 (T): CA 64.388 64.388 63.360 1.028 RESID 241 (T): CB 70.189 70.189 68.844 1.345 RESID 241 (T): H 7.548 7.548 7.497 0.051 RESID 242 (V): N 124.601 124.601 123.862 0.739 RESID 242 (V): HA 3.975 3.975 4.047 -0.072 RESID 242 (V): C 175.733 175.733 177.947 -2.214 RESID 242 (V): CA 62.642 62.642 62.280 0.362 RESID 242 (V): CB 30.538 30.538 32.118 -1.580 RESID 242 (V): H 7.697 7.697 7.491 0.206 RESID 243 (K): N 128.545 128.545 128.348 0.197 RESID 243 (K): HA 4.035 4.035 3.988 0.047 RESID 243 (K): C 177.865 177.865 176.374 1.491 RESID 243 (K): CA 58.658 58.658 59.111 -0.452 RESID 243 (K): CB 32.251 32.251 31.872 0.379 RESID 243 (K): H 8.505 8.505 8.889 -0.384 RESID 244 (S): N 119.187 119.187 113.373 5.814 RESID 244 (S): HA 4.128 4.128 4.648 -0.520 RESID 244 (S): CA 61.614 61.614 58.342 3.272 RESID 244 (S): CB 63.744 63.744 64.678 -0.934 RESID 244 (S): H 8.803 8.803 8.001 0.802 RESID 245 (V): N 126.055 126.055 123.192 2.863 RESID 245 (V): HA 4.293 4.293 3.984 0.309 RESID 245 (V): C 175.540 175.540 174.541 0.999 RESID 245 (V): CA 63.466 63.466 63.234 0.232 RESID 245 (V): CB 30.417 30.417 32.294 -1.877 RESID 245 (V): H 8.309 8.309 7.458 0.851 RESID 246 (N): N 126.742 126.742 124.229 2.513 RESID 246 (N): HA 5.160 5.160 4.816 0.344 RESID 246 (N): C 177.384 177.384 175.944 1.440 RESID 246 (N): CA 51.109 51.109 52.132 -1.023 RESID 246 (N): CB 40.766 40.766 41.160 -0.394 RESID 246 (N): H 9.199 9.199 8.319 0.880 RESID 247 (K): N 118.492 118.492 121.163 -2.671 RESID 247 (K): HA 3.895 3.895 4.325 -0.430 RESID 247 (K): C 178.943 178.943 178.819 0.124 RESID 247 (K): CA 60.542 60.542 59.210 1.332 RESID 247 (K): CB 32.102 32.102 32.124 -0.022 RESID 247 (K): H 8.651 8.651 8.676 -0.025 RESID 248 (T): N 119.277 119.277 113.001 6.276 RESID 248 (T): HA 4.039 4.039 4.318 -0.279 RESID 248 (T): CA 66.538 66.538 65.289 1.249 RESID 248 (T): CB 68.148 68.148 68.304 -0.156 RESID 248 (T): H 8.176 8.176 8.038 0.138 RESID 249 (D): N 124.062 124.062 120.490 3.572 RESID 249 (D): HA 4.353 4.353 4.410 -0.057 RESID 249 (D): C 178.531 178.531 178.312 0.219 RESID 249 (D): CA 57.049 57.049 57.712 -0.664 RESID 249 (D): CB 41.278 41.278 40.732 0.546 RESID 249 (D): H 8.638 8.638 8.367 0.271 RESID 250 (S): N 113.611 113.611 115.639 -2.028 RESID 250 (S): HA 3.980 3.980 4.179 -0.199 RESID 250 (S): CA 62.812 62.812 61.563 1.249 RESID 250 (S): CB 69.373 69.373 62.854 6.519 RESID 250 (S): H 8.257 8.257 8.020 0.237 RESID 251 (Q): N 120.288 120.288 119.514 0.774 RESID 251 (Q): HA 3.950 3.950 4.061 -0.111 RESID 251 (Q): C 178.815 178.815 177.889 0.926 RESID 251 (Q): CA 59.334 59.334 58.630 0.704 RESID 251 (Q): CB 27.866 27.866 27.962 -0.096 RESID 251 (Q): H 7.813 7.813 7.690 0.123 RESID 252 (T): N 117.484 117.484 117.757 -0.273 RESID 252 (T): HA 4.030 4.030 4.003 0.027 RESID 252 (T): CA 66.031 66.031 66.321 -0.290 RESID 252 (T): CB 68.304 68.304 68.525 -0.221 RESID 252 (T): H 8.338 8.338 7.627 0.711 RESID 253 (L): N 125.619 125.619 121.772 3.847 RESID 253 (L): HA 4.115 4.115 3.999 0.116 RESID 253 (L): C 178.697 178.697 178.977 -0.280 RESID 253 (L): CA 58.994 58.994 57.675 1.319 RESID 253 (L): CB 42.185 42.185 41.397 0.788 RESID 253 (L): H 8.713 8.713 7.594 1.119 RESID 254 (L): N 118.472 118.472 119.066 -0.594 RESID 254 (L): HA 4.304 4.304 4.089 0.215 RESID 254 (L): CA 57.430 57.430 57.579 -0.149 RESID 254 (L): CB 41.043 41.043 41.818 -0.775 RESID 254 (L): H 8.357 8.357 7.881 0.476 RESID 255 (T): N 111.266 111.266 111.425 -0.159 RESID 255 (T): HA 4.181 4.181 4.125 0.056 RESID 255 (T): C 175.525 175.525 175.870 -0.345 RESID 255 (T): CA 64.715 64.715 65.256 -0.541 RESID 255 (T): CB 68.863 68.863 68.928 -0.065 RESID 255 (T): H 7.962 7.962 7.761 0.201 RESID 256 (T): N 117.728 117.728 114.156 3.572 RESID 256 (T): HA 3.929 3.929 4.132 -0.203 RESID 256 (T): C 174.296 174.296 175.325 -1.029 RESID 256 (T): CA 66.052 66.052 64.502 1.550 RESID 256 (T): CB 69.328 69.328 69.040 0.288 RESID 256 (T): H 7.800 7.800 7.371 0.429 RESID 257 (F): N 118.198 118.198 116.522 1.676 RESID 257 (F): HA 4.626 4.626 4.819 -0.193 RESID 257 (F): CA 59.201 59.201 56.594 2.607 RESID 257 (F): CB 40.514 40.514 40.339 0.175 RESID 257 (F): H 8.217 8.217 7.681 0.536 RESID 258 (G): N 107.174 107.174 108.952 -1.778 RESID 258 (G): C 172.689 172.689 173.885 -1.196 RESID 258 (G): CA 47.182 47.182 46.205 0.977 RESID 258 (G): H 8.279 8.279 7.943 0.336 RESID 259 (S): N 110.957 110.957 112.631 -1.674 RESID 259 (S): HA 4.604 4.604 4.753 -0.149 RESID 259 (S): C 174.484 174.484 174.078 0.406 RESID 259 (S): CA 55.946 55.946 56.453 -0.507 RESID 259 (S): CB 66.156 66.156 65.318 0.838 RESID 259 (S): H 7.560 7.560 7.618 -0.058 RESID 260 (L): N 124.466 124.466 123.505 0.961 RESID 260 (L): HA 4.164 4.164 4.450 -0.286 RESID 260 (L): CA 57.763 57.763 57.421 0.342 RESID 260 (L): CB 40.402 40.402 42.627 -2.225 RESID 260 (L): H 10.469 10.469 8.583 1.886 RESID 261 (E): N 118.605 118.605 118.979 -0.374 RESID 261 (E): HA 3.449 3.449 3.907 -0.458 RESID 261 (E): C 177.548 177.548 178.645 -1.097 RESID 261 (E): CA 60.038 60.038 59.767 0.271 RESID 261 (E): CB 29.792 29.792 28.946 0.846 RESID 261 (E): H 8.022 8.022 8.379 -0.357 RESID 262 (Q): N 117.616 117.616 117.568 0.048 RESID 262 (Q): HA 4.102 4.102 4.002 0.100 RESID 262 (Q): C 178.041 178.041 177.936 0.105 RESID 262 (Q): CA 58.323 58.323 58.126 0.197 RESID 262 (Q): CB 29.370 29.370 28.400 0.970 RESID 262 (Q): H 7.821 7.821 7.795 0.026 RESID 263 (L): N 122.354 122.354 120.285 2.069 RESID 263 (L): HA 3.234 3.234 4.089 -0.855 RESID 263 (L): C 177.994 177.994 179.058 -1.064 RESID 263 (L): CA 58.293 58.293 57.943 0.350 RESID 263 (L): CB 42.457 42.457 42.598 -0.141 RESID 263 (L): H 7.695 7.695 7.523 0.172 RESID 264 (I): N 117.795 117.795 120.087 -2.292 RESID 264 (I): HA 3.325 3.325 3.860 -0.535 RESID 264 (I): CA 64.763 64.763 62.596 2.167 RESID 264 (I): CB 38.056 38.056 37.506 0.550 RESID 264 (I): H 8.336 8.336 8.452 -0.116 RESID 265 (A): N 117.638 117.638 119.951 -2.313 RESID 265 (A): HA 4.237 4.237 4.251 -0.014 RESID 265 (A): C 177.359 177.359 176.931 0.428 RESID 265 (A): CA 52.409 52.409 52.874 -0.465 RESID 265 (A): CB 19.047 19.047 19.184 -0.137 RESID 265 (A): H 7.208 7.208 8.002 -0.794 RESID 266 (A): N 122.167 122.167 120.243 1.924 RESID 266 (A): HA 4.370 4.370 4.228 0.142 RESID 266 (A): C 177.988 177.988 176.466 1.522 RESID 266 (A): CA 52.459 52.459 51.171 1.288 RESID 266 (A): CB 19.779 19.779 19.503 0.276 RESID 266 (A): H 7.123 7.123 7.220 -0.097 RESID 267 (S): N 118.003 118.003 118.167 -0.164 RESID 267 (S): HA 4.584 4.584 4.885 -0.301 RESID 267 (S): CA 56.929 56.929 56.924 0.005 RESID 267 (S): CB 65.366 65.366 64.559 0.807 RESID 267 (S): H 9.146 9.146 9.064 0.082 RESID 268 (R): N 121.004 121.004 121.635 -0.631 RESID 268 (R): HA 3.498 3.498 3.935 -0.437 RESID 268 (R): C 178.710 178.710 178.248 0.462 RESID 268 (R): CA 60.221 60.221 60.197 0.024 RESID 268 (R): CB 29.435 29.435 29.586 -0.151 RESID 268 (R): H 8.466 8.466 8.573 -0.107 RESID 269 (E): N 117.760 117.760 117.966 -0.206 RESID 269 (E): HA 3.887 3.887 4.107 -0.220 RESID 269 (E): C 178.429 178.429 178.359 0.070 RESID 269 (E): CA 59.913 59.913 59.207 0.706 RESID 269 (E): CB 28.920 28.920 28.366 0.554 RESID 269 (E): H 8.391 8.391 8.812 -0.420 RESID 270 (D): N 119.993 119.993 121.096 -1.103 RESID 270 (D): HA 4.435 4.435 4.534 -0.099 RESID 270 (D): C 180.203 180.203 178.816 1.387 RESID 270 (D): CA 56.936 56.936 57.024 -0.088 RESID 270 (D): CB 40.768 40.768 40.699 0.069 RESID 270 (D): H 8.030 8.030 7.404 0.626 RESID 271 (L): N 119.376 119.376 119.552 -0.176 RESID 271 (L): HA 4.188 4.188 4.408 -0.220 RESID 271 (L): C 178.277 178.277 177.918 0.359 RESID 271 (L): CA 58.252 58.252 57.436 0.816 RESID 271 (L): CB 42.541 42.541 41.998 0.542 RESID 271 (L): H 8.100 8.100 8.455 -0.355 RESID 272 (A): N 117.966 117.966 119.218 -1.252 RESID 272 (A): HA 3.861 3.861 4.323 -0.462 RESID 272 (A): C 178.564 178.564 178.606 -0.042 RESID 272 (A): CA 53.953 53.953 53.321 0.632 RESID 272 (A): CB 17.955 17.955 19.365 -1.410 RESID 272 (A): H 7.845 7.845 7.667 0.178 RESID 273 (L): N 117.170 117.170 118.774 -1.604 RESID 273 (L): HA 4.276 4.276 4.296 -0.020 RESID 273 (L): C 177.959 177.959 176.744 1.215 RESID 273 (L): CA 54.983 54.983 55.603 -0.620 RESID 273 (L): CB 42.333 42.333 42.456 -0.123 RESID 273 (L): H 7.423 7.423 7.443 -0.020 RESID 274 (C): N 122.698 122.698 120.631 2.067 RESID 274 (C): HA 4.543 4.543 4.107 0.436 RESID 274 (C): C 173.427 173.427 173.365 0.062 RESID 274 (C): CA 58.375 58.375 58.310 0.065 RESID 274 (C): CB 26.976 26.976 28.046 -1.070 RESID 274 (C): H 7.713 7.713 7.617 0.096 RESID 275 (P): HA 4.273 4.273 4.321 -0.048 RESID 275 (P): C 177.271 177.271 177.109 0.162 RESID 275 (P): CA 64.514 64.514 63.834 0.680 RESID 275 (P): CB 31.767 31.767 31.305 0.462 RESID 276 (G): N 111.211 111.211 112.934 -1.723 RESID 276 (G): C 174.184 174.184 174.223 -0.039 RESID 276 (G): CA 45.670 45.670 46.229 -0.559 RESID 276 (G): H 8.757 8.757 8.761 -0.004 RESID 277 (L): N 123.822 123.822 120.674 3.148 RESID 277 (L): HA 4.392 4.392 4.651 -0.259 RESID 277 (L): C 177.650 177.650 175.760 1.890 RESID 277 (L): CA 56.240 56.240 54.964 1.276 RESID 277 (L): CB 42.026 42.026 43.751 -1.725 RESID 277 (L): H 7.757 7.757 7.608 0.149 RESID 278 (G): N 107.079 107.079 105.737 1.342 RESID 278 (G): C 172.133 172.133 172.154 -0.021 RESID 278 (G): CA 44.655 44.655 45.118 -0.463 RESID 278 (G): H 8.349 8.349 7.923 0.426 RESID 279 (P): HA 4.234 4.234 4.477 -0.243 RESID 279 (P): CA 65.293 65.293 64.157 1.136 RESID 279 (P): CB 31.886 31.886 32.676 -0.790 RESID 280 (Q): HA 4.248 4.248 4.114 0.134 RESID 280 (Q): CA 59.258 59.258 58.593 0.665 RESID 280 (Q): CB 28.178 28.178 27.918 0.260 RESID 281 (K): N 120.656 120.656 119.452 1.204 RESID 281 (K): HA 3.844 3.844 4.048 -0.204 RESID 281 (K): C 178.247 178.247 178.563 -0.316 RESID 281 (K): CA 60.208 60.208 58.892 1.316 RESID 281 (K): CB 33.451 33.451 31.044 2.407 RESID 281 (K): H 8.643 8.643 8.009 0.634 RESID 282 (A): N 117.707 117.707 122.112 -4.405 RESID 282 (A): HA 3.869 3.869 4.018 -0.149 RESID 282 (A): C 178.746 178.746 179.607 -0.861 RESID 282 (A): CA 55.582 55.582 55.334 0.248 RESID 282 (A): CB 18.835 18.835 18.312 0.523 RESID 282 (A): H 7.757 7.757 7.669 0.088 RESID 283 (R): N 116.840 116.840 117.909 -1.069 RESID 283 (R): HA 3.882 3.882 4.074 -0.192 RESID 283 (R): C 177.481 177.481 179.280 -1.799 RESID 283 (R): CA 59.800 59.800 58.608 1.192 RESID 283 (R): CB 29.546 29.546 29.608 -0.062 RESID 283 (R): H 7.676 7.676 7.622 0.054 RESID 284 (R): N 117.269 117.269 119.018 -1.749 RESID 284 (R): HA 4.189 4.189 4.317 -0.128 RESID 284 (R): C 179.412 179.412 178.833 0.579 RESID 284 (R): CA 59.349 59.349 57.365 1.984 RESID 284 (R): CB 30.477 30.477 29.714 0.763 RESID 284 (R): H 7.763 7.763 7.855 -0.092 RESID 285 (L): N 119.222 119.222 122.049 -2.827 RESID 285 (L): HA 4.169 4.169 3.999 0.170 RESID 285 (L): C 176.666 176.666 178.832 -2.166 RESID 285 (L): CA 57.716 57.716 58.595 -0.879 RESID 285 (L): CB 42.185 42.185 41.947 0.238 RESID 285 (L): H 8.380 8.380 8.614 -0.234 RESID 286 (F): N 118.854 118.854 119.183 -0.329 RESID 286 (F): HA 3.850 3.850 4.111 -0.261 RESID 286 (F): C 179.210 179.210 177.383 1.827 RESID 286 (F): CA 63.079 63.079 61.414 1.665 RESID 286 (F): CB 39.430 39.430 39.158 0.272 RESID 286 (F): H 8.647 8.647 8.450 0.197 RESID 287 (D): N 119.341 119.341 119.771 -0.430 RESID 287 (D): HA 4.611 4.611 4.356 0.255 RESID 287 (D): C 178.829 178.829 178.482 0.347 RESID 287 (D): CA 57.648 57.648 57.792 -0.144 RESID 287 (D): CB 39.437 39.437 40.796 -1.359 RESID 287 (D): H 8.803 8.803 7.901 0.902 RESID 288 (V): N 121.334 121.334 115.070 6.264 RESID 288 (V): HA 3.596 3.596 4.108 -0.512 RESID 288 (V): C 175.922 175.922 177.752 -1.830 RESID 288 (V): CA 67.133 67.133 65.306 1.827 RESID 288 (V): CB 30.952 30.952 31.904 -0.952 RESID 288 (V): H 7.898 7.898 7.723 0.175 RESID 289 (L): N 113.845 113.845 116.853 -3.008 RESID 289 (L): HA 3.580 3.580 4.060 -0.480 RESID 289 (L): C 175.067 175.067 177.674 -2.607 RESID 289 (L): CA 55.429 55.429 56.573 -1.144 RESID 289 (L): CB 41.670 41.670 42.098 -0.428 RESID 289 (L): H 7.133 7.133 7.950 -0.817 RESID 290 (H): N 110.324 110.324 113.826 -3.502 RESID 290 (H): HA 4.445 4.445 4.600 -0.155 RESID 290 (H): C 175.218 175.218 175.268 -0.050 RESID 290 (H): CA 56.054 56.054 55.793 0.261 RESID 290 (H): CB 30.283 30.283 31.498 -1.215 RESID 290 (H): H 7.344 7.344 7.416 -0.072 RESID 291 (E): N 126.466 126.466 121.563 4.903 RESID 291 (E): HA 4.442 4.442 4.387 0.055 RESID 291 (E): C 172.740 172.740 174.700 -1.960 RESID 291 (E): CA 55.506 55.506 54.310 1.196 RESID 291 (E): CB 29.627 29.627 30.356 -0.729 RESID 291 (E): H 8.896 8.896 7.533 1.363 RESID 292 (P): HA 4.709 4.709 4.118 0.591 RESID 292 (P): CA 61.807 61.807 62.330 -0.523 RESID 292 (P): CB 31.722 31.722 32.127 -0.405 RESID 293 (F): N 117.379 117.379 121.090 -3.711 RESID 293 (F): HA 4.544 4.544 4.319 0.225 RESID 293 (F): C 177.464 177.464 176.696 0.768 RESID 293 (F): CA 61.451 61.451 60.162 1.289 RESID 293 (F): CB 40.333 40.333 38.358 1.975 RESID 293 (F): H 7.937 7.937 7.979 -0.042 RESID 294 (L): N 116.675 116.675 116.893 -0.218 RESID 294 (L): HA 4.732 4.732 4.460 0.272 RESID 294 (L): C 176.724 176.724 177.864 -1.140 RESID 294 (L): CA 54.095 54.095 54.480 -0.385 RESID 294 (L): CB 42.219 42.219 41.405 0.814 RESID 294 (L): H 8.218 8.218 7.782 0.436 RESID 295 (K): N 121.803 121.803 116.912 4.891 RESID 295 (K): HA 4.162 4.162 3.916 0.246 RESID 295 (K): C 176.701 176.701 175.664 1.037 RESID 295 (K): CA 57.369 57.369 58.686 -1.317 RESID 295 (K): CB 33.199 33.199 31.262 1.937 RESID 295 (K): H 8.133 8.133 7.788 0.345 RESID 296 (V): N 122.162 122.162 121.896 0.266 RESID 296 (V): HA 4.446 4.446 4.191 0.255 RESID 296 (V): C 174.315 174.315 175.248 -0.933 RESID 296 (V): CA 59.430 59.430 60.296 -0.866 RESID 296 (V): CB 32.830 32.830 32.974 -0.144 RESID 296 (V): H 8.307 8.307 7.868 0.439 RESID 297 (P): HA 4.433 4.433 4.287 0.146 RESID 297 (P): C 177.516 177.516 177.779 -0.263 RESID 297 (P): CA 63.390 63.390 63.887 -0.497 RESID 297 (P): CB 32.062 32.062 31.949 0.113 RESID 298 (G): N 109.482 109.482 108.062 1.420 RESID 298 (G): C 174.776 174.776 173.830 0.946 RESID 298 (G): CA 45.311 45.311 45.226 0.085 RESID 298 (G): H 8.595 8.595 8.149 0.446 RESID 299 (G): N 108.802 108.802 107.395 1.407 RESID 299 (G): C 174.255 174.255 173.746 0.509 RESID 299 (G): CA 45.324 45.324 44.481 0.843 RESID 299 (G): H 8.432 8.432 7.402 1.030 RESID 300 (L): N 121.362 121.362 123.708 -2.346 RESID 300 (L): HA 4.330 4.330 4.175 0.155 RESID 300 (L): C 177.493 177.493 177.648 -0.155 RESID 300 (L): CA 55.291 55.291 56.685 -1.394 RESID 300 (L): CB 42.214 42.214 42.185 0.029 RESID 300 (L): H 8.271 8.271 8.131 0.140 RESID 301 (E): N 121.269 121.269 117.248 4.021 RESID 301 (E): HA 4.210 4.210 4.375 -0.165 RESID 301 (E): C 176.203 176.203 176.135 0.068 RESID 301 (E): CA 56.688 56.688 56.614 0.074 RESID 301 (E): CB 30.066 30.066 29.751 0.315 RESID 301 (E): H 8.573 8.573 8.599 -0.026 RESID 302 (H): N 119.889 119.889 114.018 5.871 RESID 302 (H): HA 4.430 4.430 4.295 0.135 RESID 302 (H): C 174.887 174.887 174.335 0.552 RESID 302 (H): CA 56.443 56.443 57.864 -1.421 RESID 302 (H): CB 30.291 30.291 27.539 2.752 RESID 302 (H): H 8.358 8.358 8.379 -0.021 N HA C CA CB H RESID 214 (R): 3.019 -0.049 -0.157 0.353 0.263 0.332 RESID 215 (R): -4.448 -0.130 0.019 1.329 2.154 -0.366 RESID 216 (R): -3.105 0.018 1.043 -0.419 1.385 0.218 RESID 217 (Y): -5.359 -0.075 1.714 -0.661 -0.193 0.105 RESID 218 (N): -2.560 0.108 0.775 -0.190 0.498 0.517 RESID 219 (M): 5.537 -0.306 -0.327 0.288 -0.084 0.053 RESID 220 (A): -1.573 0.398 -0.396 -2.051 0.717 -0.257 RESID 221 (D): 1.680 0.123 -1.009 -0.928 0.606 -0.431 RESID 222 (L): -0.504 0.081 0.204 -1.070 -0.030 0.452 RESID 223 (L): 0.357 0.218 -0.510 -1.582 0.081 -0.427 RESID 224 (M): 0.676 ----- -0.769 -2.028 1.829 -0.432 RESID 225 (E): 1.899 0.298 ----- -2.317 0.444 0.312 RESID 226 (K): 3.346 0.197 -2.266 -0.614 0.712 0.575 RESID 227 (L): 0.609 0.367 0.244 -1.996 0.405 0.011 RESID 228 (E): 2.616 0.227 -0.768 -1.811 1.300 -0.258 RESID 229 (Q): 1.927 0.228 ----- -1.341 0.802 0.846 RESID 230 (D): -2.592 0.184 ----- -1.357 ----- 0.175 RESID 231 (L): ----- 0.386 ----- 0.730 0.413 -0.109 RESID 232 (V): -0.790 -0.253 2.023 0.251 -0.490 -0.092 RESID 233 (S): 2.776 -0.070 ----- -4.074 -0.478 0.585 RESID 234 (R): 0.554 0.247 1.065 -0.175 0.466 -0.076 RESID 235 (V): 2.691 0.185 0.357 1.187 0.098 0.546 RESID 236 (T): 0.976 -0.054 -0.639 0.143 -0.011 -0.143 RESID 237 (E): 0.246 -0.042 -0.341 0.112 0.324 -0.124 RESID 238 (C): -2.757 -0.453 -0.402 -0.918 -1.540 -1.107 RESID 239 (L): 1.191 -0.108 -1.713 0.902 0.536 0.041 RESID 240 (T): -10.512 0.221 0.359 -2.720 0.261 -0.114 RESID 241 (T): -0.442 0.114 -0.049 1.028 1.345 0.051 RESID 242 (V): 0.739 -0.072 -2.214 0.362 -1.580 0.206 RESID 243 (K): 0.197 0.047 1.491 -0.452 0.379 -0.384 RESID 244 (S): 5.814 -0.520 ----- 3.272 -0.934 0.802 RESID 245 (V): 2.863 0.309 0.999 0.232 -1.877 0.851 RESID 246 (N): 2.513 0.344 1.440 -1.023 -0.394 0.880 RESID 247 (K): -2.671 -0.430 0.124 1.332 -0.022 -0.025 RESID 248 (T): 6.276 -0.279 ----- 1.249 -0.156 0.138 RESID 249 (D): 3.572 -0.057 0.219 -0.664 0.546 0.271 RESID 250 (S): -2.028 -0.199 ----- 1.249 6.519 0.237 RESID 251 (Q): 0.774 -0.111 0.926 0.704 -0.096 0.123 RESID 252 (T): -0.273 0.027 ----- -0.290 -0.221 0.711 RESID 253 (L): 3.847 0.116 -0.280 1.319 0.788 1.119 RESID 254 (L): -0.594 0.215 ----- -0.149 -0.775 0.476 RESID 255 (T): -0.159 0.056 -0.345 -0.541 -0.065 0.201 RESID 256 (T): 3.572 -0.203 -1.029 1.550 0.288 0.429 RESID 257 (F): 1.676 -0.193 ----- 2.607 0.175 0.536 RESID 258 (G): -1.778 ----- -1.196 0.977 ----- 0.336 RESID 259 (S): -1.674 -0.149 0.406 -0.507 0.838 -0.058 RESID 260 (L): 0.961 -0.286 ----- 0.342 -2.225 1.886 RESID 261 (E): -0.374 -0.458 -1.097 0.271 0.846 -0.357 RESID 262 (Q): 0.048 0.100 0.105 0.197 0.970 0.026 RESID 263 (L): 2.069 -0.855 -1.064 0.350 -0.141 0.172 RESID 264 (I): -2.292 -0.535 ----- 2.167 0.550 -0.116 RESID 265 (A): -2.313 -0.014 0.428 -0.465 -0.137 -0.794 RESID 266 (A): 1.924 0.142 1.522 1.288 0.276 -0.097 RESID 267 (S): -0.164 -0.301 ----- 0.005 0.807 0.082 RESID 268 (R): -0.631 -0.437 0.462 0.024 -0.151 -0.107 RESID 269 (E): -0.206 -0.220 0.070 0.706 0.554 -0.420 RESID 270 (D): -1.103 -0.099 1.387 -0.088 0.069 0.626 RESID 271 (L): -0.176 -0.220 0.359 0.816 0.542 -0.355 RESID 272 (A): -1.252 -0.462 -0.042 0.632 -1.410 0.178 RESID 273 (L): -1.604 -0.020 1.215 -0.620 -0.123 -0.020 RESID 274 (C): 2.067 0.436 0.062 0.065 -1.070 0.096 RESID 275 (P): ----- -0.048 0.162 0.680 0.462 ----- RESID 276 (G): -1.723 ----- -0.039 -0.559 ----- -0.004 RESID 277 (L): 3.148 -0.259 1.890 1.276 -1.725 0.149 RESID 278 (G): 1.342 ----- -0.021 -0.463 ----- 0.426 RESID 279 (P): ----- -0.243 ----- 1.136 -0.790 ----- RESID 280 (Q): ----- 0.134 ----- 0.665 0.260 ----- RESID 281 (K): 1.204 -0.204 -0.316 1.316 2.407 0.634 RESID 282 (A): -4.405 -0.149 -0.861 0.248 0.523 0.088 RESID 283 (R): -1.069 -0.192 -1.799 1.192 -0.062 0.054 RESID 284 (R): -1.749 -0.128 0.579 1.984 0.763 -0.092 RESID 285 (L): -2.827 0.170 -2.166 -0.879 0.238 -0.234 RESID 286 (F): -0.329 -0.261 1.827 1.665 0.272 0.197 RESID 287 (D): -0.430 0.255 0.347 -0.144 -1.359 0.902 RESID 288 (V): 6.264 -0.512 -1.830 1.827 -0.952 0.175 RESID 289 (L): -3.008 -0.480 -2.607 -1.144 -0.428 -0.817 RESID 290 (H): -3.502 -0.155 -0.050 0.261 -1.215 -0.072 RESID 291 (E): 4.903 0.055 -1.960 1.196 -0.729 1.363 RESID 292 (P): ----- 0.591 ----- -0.523 -0.405 ----- RESID 293 (F): -3.711 0.225 0.768 1.289 1.975 -0.042 RESID 294 (L): -0.218 0.272 -1.140 -0.385 0.814 0.436 RESID 295 (K): 4.891 0.246 1.037 -1.317 1.937 0.345 RESID 296 (V): 0.266 0.255 -0.933 -0.866 -0.144 0.439 RESID 297 (P): ----- 0.146 -0.263 -0.497 0.113 ----- RESID 298 (G): 1.420 ----- 0.946 0.085 ----- 0.446 RESID 299 (G): 1.407 ----- 0.509 0.843 ----- 1.030 RESID 300 (L): -2.346 0.155 -0.155 -1.394 0.029 0.140 RESID 301 (E): 4.021 -0.165 0.068 0.074 0.315 -0.026 RESID 302 (H): 5.871 0.135 0.552 -1.421 2.752 -0.021 DATA CS_STAT_INFO N RMS: 2.869 ppm Count: 84 Average Difference: -0.306 +/- 2.869 ppm DATA CS_STAT_INFO HA RMS: 0.280 ppm Count: 94 Average Difference: -0.002 +/- 0.282 ppm DATA CS_STAT_INFO C RMS: 1.047 ppm Count: 73 Average Difference: 0.037 +/- 1.053 ppm DATA CS_STAT_INFO CA RMS: 1.206 ppm Count: 90 Average Difference: -0.034 +/- 1.213 ppm DATA CS_STAT_INFO CB RMS: 1.171 ppm Count: 84 Average Difference: -0.235 +/- 1.154 ppm DATA CS_STAT_INFO HN RMS: 0.494 ppm Count: 85 Average Difference: -0.168 +/- 0.467 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 213 (I): N 123.936 123.936 119.582 4.354 RESID 213 (I): HA 4.174 4.174 4.481 -0.307 RESID 213 (I): C 175.933 175.933 175.620 0.313 RESID 213 (I): CA 60.955 60.955 60.536 0.419 RESID 213 (I): CB 38.605 38.605 38.873 -0.268 RESID 213 (I): H 8.501 8.501 7.878 0.623 RESID 214 (R): N 126.456 126.456 121.945 4.511 RESID 214 (R): HA 4.421 4.421 3.882 0.539 RESID 214 (R): C 175.884 175.884 176.933 -1.049 RESID 214 (R): CA 55.888 55.888 56.751 -0.863 RESID 214 (R): CB 30.889 30.889 29.465 1.424 RESID 214 (R): H 8.578 8.578 8.808 -0.230 RESID 215 (R): N 123.448 123.448 117.214 6.234 RESID 215 (R): HA 4.314 4.314 3.700 0.614 RESID 215 (R): C 175.825 175.825 174.829 0.996 RESID 215 (R): CA 55.983 55.983 57.844 -1.861 RESID 215 (R): CB 30.933 30.933 29.451 1.482 RESID 215 (R): H 8.566 8.566 8.598 -0.032 RESID 216 (R): N 122.366 122.366 121.407 0.959 RESID 216 (R): HA 4.373 4.373 4.062 0.311 RESID 216 (R): C 175.759 175.759 175.773 -0.014 RESID 216 (R): CA 55.992 55.992 55.569 0.423 RESID 216 (R): CB 30.981 30.981 30.229 0.752 RESID 216 (R): H 8.487 8.487 7.920 0.567 RESID 217 (Y): N 121.206 121.206 124.736 -3.530 RESID 217 (Y): HA 4.625 4.625 4.451 0.174 RESID 217 (Y): C 175.276 175.276 175.578 -0.302 RESID 217 (Y): CA 57.594 57.594 57.783 -0.189 RESID 217 (Y): CB 39.016 39.016 38.193 0.823 RESID 217 (Y): H 8.400 8.400 8.358 0.042 RESID 218 (N): N 120.537 120.537 120.806 -0.269 RESID 218 (N): HA 4.754 4.754 4.536 0.218 RESID 218 (N): C 175.283 175.283 175.532 -0.249 RESID 218 (N): CA 52.790 52.790 53.681 -0.891 RESID 218 (N): CB 38.963 38.963 37.778 1.185 RESID 218 (N): H 8.596 8.596 9.030 -0.434 RESID 219 (M): N 121.169 121.169 117.452 3.717 RESID 219 (M): HA 4.340 4.340 4.345 -0.005 RESID 219 (M): C 176.606 176.606 176.825 -0.219 RESID 219 (M): CA 56.627 56.627 58.157 -1.530 RESID 219 (M): CB 32.148 32.148 32.524 -0.376 RESID 219 (M): H 8.497 8.497 8.599 -0.102 RESID 220 (A): N 122.833 122.833 122.696 0.137 RESID 220 (A): HA 4.238 4.238 3.991 0.247 RESID 220 (A): C 178.397 178.397 179.147 -0.750 RESID 220 (A): CA 53.666 53.666 54.883 -1.217 RESID 220 (A): CB 18.820 18.820 18.168 0.652 RESID 220 (A): H 8.360 8.360 8.358 0.002 RESID 221 (D): N 118.716 118.716 118.365 0.351 RESID 221 (D): HA 4.539 4.539 4.482 0.057 RESID 221 (D): C 177.103 177.103 178.155 -1.052 RESID 221 (D): CA 55.298 55.298 57.775 -2.477 RESID 221 (D): CB 40.841 40.841 40.706 0.135 RESID 221 (D): H 8.148 8.148 7.775 0.373 RESID 222 (L): N 121.512 121.512 120.720 0.792 RESID 222 (L): HA 4.274 4.274 4.144 0.130 RESID 222 (L): C 178.323 178.323 178.814 -0.491 RESID 222 (L): CA 56.407 56.407 57.783 -1.376 RESID 222 (L): CB 41.914 41.914 41.325 0.589 RESID 222 (L): H 8.061 8.061 7.628 0.433 RESID 223 (L): N 120.847 120.847 119.616 1.231 RESID 223 (L): HA 4.289 4.289 3.930 0.359 RESID 223 (L): C 178.216 178.216 179.396 -1.180 RESID 223 (L): CA 56.268 56.268 58.468 -2.200 RESID 223 (L): CB 41.785 41.785 41.342 0.443 RESID 223 (L): H 8.125 8.125 7.794 0.331 RESID 224 (M): N 119.639 119.639 118.764 0.875 RESID 224 (M): C 177.185 177.185 177.884 -0.699 RESID 224 (M): CA 56.521 56.521 59.430 -2.909 RESID 224 (M): CB 33.235 33.235 32.297 0.938 RESID 224 (M): H 8.120 8.120 8.019 0.101 RESID 225 (E): N 121.352 121.352 119.878 1.474 RESID 225 (E): HA 4.258 4.258 3.884 0.374 RESID 225 (E): CA 57.389 57.389 59.994 -2.605 RESID 225 (E): CB 29.980 29.980 29.617 0.363 RESID 225 (E): H 8.439 8.439 8.269 0.170 RESID 226 (K): N 121.603 121.603 118.232 3.371 RESID 226 (K): HA 4.339 4.339 4.101 0.238 RESID 226 (K): C 176.938 176.938 179.456 -2.518 RESID 226 (K): CA 57.020 57.020 58.533 -1.514 RESID 226 (K): CB 32.695 32.695 32.034 0.661 RESID 226 (K): H 8.296 8.296 8.232 0.064 RESID 227 (L): N 122.519 122.519 121.541 0.978 RESID 227 (L): HA 4.341 4.341 4.045 0.296 RESID 227 (L): C 178.318 178.318 177.824 0.494 RESID 227 (L): CA 56.151 56.151 57.960 -1.809 RESID 227 (L): CB 42.171 42.171 41.913 0.258 RESID 227 (L): H 8.272 8.272 7.797 0.475 RESID 228 (E): N 120.802 120.802 118.434 2.368 RESID 228 (E): HA 4.078 4.078 3.877 0.201 RESID 228 (E): C 178.315 178.315 179.080 -0.765 RESID 228 (E): CA 57.718 57.718 59.601 -1.883 RESID 228 (E): CB 30.110 30.110 28.979 1.131 RESID 228 (E): H 8.341 8.341 8.701 -0.360 RESID 229 (Q): N 120.935 120.935 118.394 2.541 RESID 229 (Q): HA 4.265 4.265 4.035 0.230 RESID 229 (Q): CA 57.280 57.280 58.980 -1.700 RESID 229 (Q): CB 29.470 29.470 28.812 0.658 RESID 229 (Q): H 8.516 8.516 8.396 0.120 RESID 230 (D): N 118.703 118.703 121.175 -2.472 RESID 230 (D): HA 4.606 4.606 4.393 0.213 RESID 230 (D): CA 55.923 55.923 57.398 -1.476 RESID 230 (D): H 8.194 8.194 7.714 0.480 RESID 231 (L): HA 4.318 4.318 4.002 0.316 RESID 231 (L): CA 58.827 58.827 58.167 0.660 RESID 231 (L): CB 42.389 42.389 41.709 0.680 RESID 231 (L): H 8.306 8.306 8.362 -0.056 RESID 232 (V): N 117.552 117.552 117.882 -0.330 RESID 232 (V): HA 3.288 3.288 3.464 -0.176 RESID 232 (V): C 179.588 179.588 177.439 2.149 RESID 232 (V): CA 66.798 66.798 66.914 -0.116 RESID 232 (V): CB 31.123 31.123 31.512 -0.389 RESID 232 (V): H 8.179 8.179 8.573 -0.394 RESID 233 (S): N 118.690 118.690 116.306 2.384 RESID 233 (S): HA 4.062 4.062 4.164 -0.102 RESID 233 (S): CA 57.294 57.294 62.596 -5.302 RESID 233 (S): CB 62.341 62.341 62.897 -0.556 RESID 233 (S): H 8.404 8.404 7.773 0.631 RESID 234 (R): N 121.871 121.871 121.581 0.290 RESID 234 (R): HA 4.305 4.305 4.138 0.167 RESID 234 (R): C 179.906 179.906 178.659 1.247 RESID 234 (R): CA 58.256 58.256 57.813 0.443 RESID 234 (R): CB 29.983 29.983 29.345 0.638 RESID 234 (R): H 8.311 8.311 8.323 -0.012 RESID 235 (V): N 122.011 122.011 120.278 1.733 RESID 235 (V): HA 3.836 3.836 3.682 0.154 RESID 235 (V): C 178.328 178.328 178.238 0.090 RESID 235 (V): CA 67.740 67.740 66.974 0.766 RESID 235 (V): CB 31.402 31.402 31.114 0.287 RESID 235 (V): H 9.125 9.125 8.681 0.444 RESID 236 (T): N 117.768 117.768 116.321 1.447 RESID 236 (T): HA 3.885 3.885 3.969 -0.084 RESID 236 (T): C 175.954 175.954 176.832 -0.878 RESID 236 (T): CA 67.753 67.753 67.219 0.534 RESID 236 (T): CB 68.266 68.266 68.340 -0.074 RESID 236 (T): H 8.283 8.283 8.074 0.209 RESID 237 (E): N 121.497 121.497 121.636 -0.139 RESID 237 (E): HA 3.926 3.926 3.955 -0.029 RESID 237 (E): C 178.530 178.530 179.058 -0.528 RESID 237 (E): CA 59.641 59.641 59.538 0.103 RESID 237 (E): CB 29.328 29.328 29.368 -0.040 RESID 237 (E): H 8.063 8.063 8.092 -0.029 RESID 238 (C): N 115.392 115.392 117.898 -2.506 RESID 238 (C): HA 3.668 3.668 4.109 -0.441 RESID 238 (C): C 176.940 176.940 177.340 -0.400 RESID 238 (C): CA 63.692 63.692 64.879 -1.187 RESID 238 (C): CB 25.734 25.734 27.334 -1.600 RESID 238 (C): H 7.445 7.445 8.655 -1.210 RESID 239 (L): N 120.825 120.825 118.638 2.187 RESID 239 (L): HA 4.031 4.031 4.236 -0.205 RESID 239 (L): C 177.743 177.743 179.421 -1.678 RESID 239 (L): CA 58.748 58.748 57.477 1.271 RESID 239 (L): CB 41.639 41.639 41.180 0.459 RESID 239 (L): H 8.436 8.436 7.833 0.603 RESID 240 (T): N 103.045 103.045 114.362 -11.317 RESID 240 (T): HA 4.392 4.392 4.405 -0.013 RESID 240 (T): C 176.271 176.271 175.670 0.601 RESID 240 (T): CA 63.086 63.086 65.855 -2.768 RESID 240 (T): CB 68.947 68.947 68.620 0.327 RESID 240 (T): H 8.104 8.104 7.906 0.198 RESID 241 (T): N 112.096 112.096 114.028 -1.932 RESID 241 (T): HA 4.280 4.280 4.118 0.162 RESID 241 (T): C 175.165 175.165 175.032 0.133 RESID 241 (T): CA 64.388 64.388 63.965 0.423 RESID 241 (T): CB 70.189 70.189 68.733 1.456 RESID 241 (T): H 7.548 7.548 7.536 0.012 RESID 242 (V): N 124.601 124.601 124.190 0.411 RESID 242 (V): HA 3.975 3.975 4.085 -0.110 RESID 242 (V): C 175.733 175.733 176.918 -1.185 RESID 242 (V): CA 62.642 62.642 62.147 0.495 RESID 242 (V): CB 30.538 30.538 31.900 -1.362 RESID 242 (V): H 7.697 7.697 7.417 0.280 RESID 243 (K): N 128.545 128.545 129.072 -0.527 RESID 243 (K): HA 4.035 4.035 4.081 -0.046 RESID 243 (K): C 177.865 177.865 176.514 1.351 RESID 243 (K): CA 58.658 58.658 58.870 -0.212 RESID 243 (K): CB 32.251 32.251 31.864 0.387 RESID 243 (K): H 8.505 8.505 8.852 -0.347 RESID 244 (S): N 119.187 119.187 113.378 5.809 RESID 244 (S): HA 4.128 4.128 4.525 -0.397 RESID 244 (S): CA 61.614 61.614 59.306 2.308 RESID 244 (S): CB 63.744 63.744 63.788 -0.044 RESID 244 (S): H 8.803 8.803 8.017 0.786 RESID 245 (V): N 126.055 126.055 122.591 3.464 RESID 245 (V): HA 4.293 4.293 4.440 -0.147 RESID 245 (V): C 175.540 175.540 174.711 0.829 RESID 245 (V): CA 63.466 63.466 61.615 1.851 RESID 245 (V): CB 30.417 30.417 32.060 -1.643 RESID 245 (V): H 8.309 8.309 7.774 0.535 RESID 246 (N): N 126.742 126.742 127.122 -0.380 RESID 246 (N): HA 5.160 5.160 4.841 0.319 RESID 246 (N): C 177.384 177.384 175.848 1.536 RESID 246 (N): CA 51.109 51.109 52.305 -1.196 RESID 246 (N): CB 40.766 40.766 40.977 -0.211 RESID 246 (N): H 9.199 9.199 9.468 -0.269 RESID 247 (K): N 118.492 118.492 120.669 -2.177 RESID 247 (K): HA 3.895 3.895 4.112 -0.217 RESID 247 (K): C 178.943 178.943 178.775 0.168 RESID 247 (K): CA 60.542 60.542 59.759 0.783 RESID 247 (K): CB 32.102 32.102 32.409 -0.307 RESID 247 (K): H 8.651 8.651 8.665 -0.014 RESID 248 (T): N 119.277 119.277 112.086 7.191 RESID 248 (T): HA 4.039 4.039 4.214 -0.175 RESID 248 (T): CA 66.538 66.538 65.186 1.353 RESID 248 (T): CB 68.148 68.148 68.197 -0.049 RESID 248 (T): H 8.176 8.176 8.180 -0.004 RESID 249 (D): N 124.062 124.062 121.644 2.418 RESID 249 (D): HA 4.353 4.353 4.452 -0.099 RESID 249 (D): C 178.531 178.531 178.502 0.029 RESID 249 (D): CA 57.049 57.049 57.639 -0.590 RESID 249 (D): CB 41.278 41.278 40.661 0.617 RESID 249 (D): H 8.638 8.638 7.461 1.177 RESID 250 (S): N 113.611 113.611 115.902 -2.291 RESID 250 (S): HA 3.980 3.980 4.054 -0.074 RESID 250 (S): CA 62.812 62.812 61.413 1.399 RESID 250 (S): CB 69.373 69.373 63.303 6.070 RESID 250 (S): H 8.257 8.257 8.430 -0.173 RESID 251 (Q): N 120.288 120.288 119.841 0.447 RESID 251 (Q): HA 3.950 3.950 4.113 -0.163 RESID 251 (Q): C 178.815 178.815 178.122 0.693 RESID 251 (Q): CA 59.334 59.334 58.419 0.915 RESID 251 (Q): CB 27.866 27.866 28.086 -0.220 RESID 251 (Q): H 7.813 7.813 7.978 -0.165 RESID 252 (T): N 117.484 117.484 117.415 0.069 RESID 252 (T): HA 4.030 4.030 4.042 -0.012 RESID 252 (T): CA 66.031 66.031 66.682 -0.651 RESID 252 (T): CB 68.304 68.304 68.326 -0.022 RESID 252 (T): H 8.338 8.338 7.659 0.679 RESID 253 (L): N 125.619 125.619 121.140 4.479 RESID 253 (L): HA 4.115 4.115 4.009 0.106 RESID 253 (L): C 178.697 178.697 178.276 0.421 RESID 253 (L): CA 58.994 58.994 57.031 1.963 RESID 253 (L): CB 42.185 42.185 40.706 1.479 RESID 253 (L): H 8.713 8.713 7.519 1.194 RESID 254 (L): N 118.472 118.472 120.257 -1.785 RESID 254 (L): HA 4.304 4.304 4.052 0.252 RESID 254 (L): CA 57.430 57.430 58.474 -1.044 RESID 254 (L): CB 41.043 41.043 41.649 -0.606 RESID 254 (L): H 8.357 8.357 8.058 0.299 RESID 255 (T): N 111.266 111.266 111.149 0.117 RESID 255 (T): HA 4.181 4.181 4.106 0.075 RESID 255 (T): C 175.525 175.525 175.963 -0.438 RESID 255 (T): CA 64.715 64.715 65.362 -0.647 RESID 255 (T): CB 68.863 68.863 68.877 -0.014 RESID 255 (T): H 7.962 7.962 7.841 0.121 RESID 256 (T): N 117.728 117.728 115.064 2.664 RESID 256 (T): HA 3.929 3.929 4.093 -0.164 RESID 256 (T): C 174.296 174.296 175.135 -0.839 RESID 256 (T): CA 66.052 66.052 64.298 1.754 RESID 256 (T): CB 69.328 69.328 69.100 0.228 RESID 256 (T): H 7.800 7.800 7.476 0.324 RESID 257 (F): N 118.198 118.198 116.297 1.901 RESID 257 (F): HA 4.626 4.626 4.819 -0.193 RESID 257 (F): CA 59.201 59.201 57.211 1.990 RESID 257 (F): CB 40.514 40.514 40.363 0.151 RESID 257 (F): H 8.217 8.217 7.721 0.496 RESID 258 (G): N 107.174 107.174 108.217 -1.043 RESID 258 (G): C 172.689 172.689 174.184 -1.495 RESID 258 (G): CA 47.182 47.182 46.315 0.867 RESID 258 (G): H 8.279 8.279 7.815 0.464 RESID 259 (S): N 110.957 110.957 112.795 -1.838 RESID 259 (S): HA 4.604 4.604 4.708 -0.104 RESID 259 (S): C 174.484 174.484 174.511 -0.027 RESID 259 (S): CA 55.946 55.946 55.918 0.028 RESID 259 (S): CB 66.156 66.156 64.518 1.638 RESID 259 (S): H 7.560 7.560 7.680 -0.120 RESID 260 (L): N 124.466 124.466 125.356 -0.890 RESID 260 (L): HA 4.164 4.164 4.361 -0.197 RESID 260 (L): CA 57.763 57.763 57.488 0.275 RESID 260 (L): CB 40.402 40.402 41.937 -1.535 RESID 260 (L): H 10.469 10.469 8.839 1.630 RESID 261 (E): N 118.605 118.605 118.073 0.532 RESID 261 (E): HA 3.449 3.449 3.913 -0.464 RESID 261 (E): C 177.548 177.548 178.742 -1.194 RESID 261 (E): CA 60.038 60.038 59.207 0.831 RESID 261 (E): CB 29.792 29.792 28.584 1.208 RESID 261 (E): H 8.022 8.022 8.427 -0.405 RESID 262 (Q): N 117.616 117.616 118.231 -0.615 RESID 262 (Q): HA 4.102 4.102 4.045 0.057 RESID 262 (Q): C 178.041 178.041 177.717 0.324 RESID 262 (Q): CA 58.323 58.323 57.827 0.496 RESID 262 (Q): CB 29.370 29.370 28.325 1.045 RESID 262 (Q): H 7.821 7.821 7.751 0.070 RESID 263 (L): N 122.354 122.354 120.963 1.391 RESID 263 (L): HA 3.234 3.234 4.088 -0.854 RESID 263 (L): C 177.994 177.994 178.820 -0.826 RESID 263 (L): CA 58.293 58.293 57.760 0.533 RESID 263 (L): CB 42.457 42.457 42.516 -0.059 RESID 263 (L): H 7.695 7.695 7.489 0.205 RESID 264 (I): N 117.795 117.795 119.748 -1.953 RESID 264 (I): HA 3.325 3.325 3.842 -0.517 RESID 264 (I): CA 64.763 64.763 62.970 1.793 RESID 264 (I): CB 38.056 38.056 37.543 0.513 RESID 264 (I): H 8.336 8.336 8.197 0.139 RESID 265 (A): N 117.638 117.638 120.391 -2.753 RESID 265 (A): HA 4.237 4.237 4.329 -0.092 RESID 265 (A): C 177.359 177.359 176.889 0.470 RESID 265 (A): CA 52.409 52.409 52.196 0.213 RESID 265 (A): CB 19.047 19.047 19.193 -0.146 RESID 265 (A): H 7.208 7.208 7.804 -0.596 RESID 266 (A): N 122.167 122.167 121.386 0.781 RESID 266 (A): HA 4.370 4.370 4.320 0.050 RESID 266 (A): C 177.988 177.988 176.936 1.052 RESID 266 (A): CA 52.459 52.459 50.944 1.515 RESID 266 (A): CB 19.779 19.779 20.140 -0.361 RESID 266 (A): H 7.123 7.123 7.295 -0.172 RESID 267 (S): N 118.003 118.003 118.888 -0.885 RESID 267 (S): HA 4.584 4.584 4.414 0.170 RESID 267 (S): CA 56.929 56.929 57.623 -0.694 RESID 267 (S): CB 65.366 65.366 64.849 0.517 RESID 267 (S): H 9.146 9.146 8.864 0.282 RESID 268 (R): N 121.004 121.004 120.250 0.754 RESID 268 (R): HA 3.498 3.498 3.975 -0.477 RESID 268 (R): C 178.710 178.710 178.360 0.350 RESID 268 (R): CA 60.221 60.221 59.335 0.886 RESID 268 (R): CB 29.435 29.435 29.646 -0.211 RESID 268 (R): H 8.466 8.466 8.137 0.329 RESID 269 (E): N 117.760 117.760 118.479 -0.719 RESID 269 (E): HA 3.887 3.887 4.139 -0.252 RESID 269 (E): C 178.429 178.429 178.645 -0.216 RESID 269 (E): CA 59.913 59.913 58.792 1.121 RESID 269 (E): CB 28.920 28.920 28.847 0.073 RESID 269 (E): H 8.391 8.391 7.574 0.817 RESID 270 (D): N 119.993 119.993 120.435 -0.442 RESID 270 (D): HA 4.435 4.435 4.444 -0.010 RESID 270 (D): C 180.203 180.203 178.609 1.594 RESID 270 (D): CA 56.936 56.936 57.129 -0.193 RESID 270 (D): CB 40.768 40.768 40.727 0.041 RESID 270 (D): H 8.030 8.030 8.112 -0.082 RESID 271 (L): N 119.376 119.376 118.665 0.711 RESID 271 (L): HA 4.188 4.188 4.501 -0.313 RESID 271 (L): C 178.277 178.277 178.614 -0.337 RESID 271 (L): CA 58.252 58.252 57.326 0.926 RESID 271 (L): CB 42.541 42.541 42.025 0.516 RESID 271 (L): H 8.100 8.100 8.491 -0.391 RESID 272 (A): N 117.966 117.966 121.207 -3.241 RESID 272 (A): HA 3.861 3.861 4.347 -0.486 RESID 272 (A): C 178.564 178.564 178.528 0.036 RESID 272 (A): CA 53.953 53.953 53.472 0.481 RESID 272 (A): CB 17.955 17.955 18.727 -0.772 RESID 272 (A): H 7.845 7.845 7.561 0.284 RESID 273 (L): N 117.170 117.170 117.800 -0.630 RESID 273 (L): HA 4.276 4.276 4.363 -0.087 RESID 273 (L): C 177.959 177.959 176.502 1.457 RESID 273 (L): CA 54.983 54.983 55.106 -0.123 RESID 273 (L): CB 42.333 42.333 42.311 0.022 RESID 273 (L): H 7.423 7.423 7.492 -0.069 RESID 274 (C): N 122.698 122.698 117.489 5.209 RESID 274 (C): HA 4.543 4.543 4.267 0.276 RESID 274 (C): C 173.427 173.427 173.908 -0.481 RESID 274 (C): CA 58.375 58.375 56.195 2.180 RESID 274 (C): CB 26.976 26.976 26.551 0.425 RESID 274 (C): H 7.713 7.713 7.473 0.240 RESID 275 (P): HA 4.273 4.273 4.285 -0.012 RESID 275 (P): C 177.271 177.271 177.563 -0.292 RESID 275 (P): CA 64.514 64.514 64.023 0.491 RESID 275 (P): CB 31.767 31.767 30.885 0.882 RESID 276 (G): N 111.211 111.211 113.753 -2.542 RESID 276 (G): C 174.184 174.184 174.348 -0.164 RESID 276 (G): CA 45.670 45.670 46.055 -0.385 RESID 276 (G): H 8.757 8.757 8.644 0.113 RESID 277 (L): N 123.822 123.822 120.551 3.271 RESID 277 (L): HA 4.392 4.392 4.558 -0.166 RESID 277 (L): C 177.650 177.650 176.678 0.972 RESID 277 (L): CA 56.240 56.240 55.251 0.989 RESID 277 (L): CB 42.026 42.026 43.861 -1.835 RESID 277 (L): H 7.757 7.757 7.565 0.192 RESID 278 (G): N 107.079 107.079 106.905 0.174 RESID 278 (G): C 172.133 172.133 172.218 -0.085 RESID 278 (G): CA 44.655 44.655 45.178 -0.524 RESID 278 (G): H 8.349 8.349 7.607 0.742 RESID 279 (P): HA 4.234 4.234 4.413 -0.179 RESID 279 (P): CA 65.293 65.293 64.298 0.995 RESID 279 (P): CB 31.886 31.886 32.648 -0.761 RESID 280 (Q): HA 4.248 4.248 4.132 0.116 RESID 280 (Q): CA 59.258 59.258 59.002 0.257 RESID 280 (Q): CB 28.178 28.178 27.726 0.452 RESID 281 (K): N 120.656 120.656 119.132 1.524 RESID 281 (K): HA 3.844 3.844 3.990 -0.146 RESID 281 (K): C 178.247 178.247 178.431 -0.184 RESID 281 (K): CA 60.208 60.208 59.633 0.576 RESID 281 (K): CB 33.451 33.451 31.403 2.048 RESID 281 (K): H 8.643 8.643 7.804 0.839 RESID 282 (A): N 117.707 117.707 122.073 -4.366 RESID 282 (A): HA 3.869 3.869 4.082 -0.213 RESID 282 (A): C 178.746 178.746 179.626 -0.880 RESID 282 (A): CA 55.582 55.582 55.213 0.369 RESID 282 (A): CB 18.835 18.835 18.247 0.588 RESID 282 (A): H 7.757 7.757 7.679 0.078 RESID 283 (R): N 116.840 116.840 117.731 -0.891 RESID 283 (R): HA 3.882 3.882 4.078 -0.196 RESID 283 (R): C 177.481 177.481 179.103 -1.622 RESID 283 (R): CA 59.800 59.800 58.395 1.405 RESID 283 (R): CB 29.546 29.546 29.167 0.379 RESID 283 (R): H 7.676 7.676 7.603 0.073 RESID 284 (R): N 117.269 117.269 119.375 -2.106 RESID 284 (R): HA 4.189 4.189 4.200 -0.011 RESID 284 (R): C 179.412 179.412 178.923 0.489 RESID 284 (R): CA 59.349 59.349 58.056 1.292 RESID 284 (R): CB 30.477 30.477 29.550 0.927 RESID 284 (R): H 7.763 7.763 8.329 -0.566 RESID 285 (L): N 119.222 119.222 120.985 -1.763 RESID 285 (L): HA 4.169 4.169 4.006 0.163 RESID 285 (L): C 176.666 176.666 179.093 -2.427 RESID 285 (L): CA 57.716 57.716 58.256 -0.540 RESID 285 (L): CB 42.185 42.185 41.895 0.290 RESID 285 (L): H 8.380 8.380 8.534 -0.154 RESID 286 (F): N 118.854 118.854 119.464 -0.610 RESID 286 (F): HA 3.850 3.850 4.169 -0.319 RESID 286 (F): C 179.210 179.210 177.547 1.663 RESID 286 (F): CA 63.079 63.079 61.555 1.524 RESID 286 (F): CB 39.430 39.430 39.199 0.231 RESID 286 (F): H 8.647 8.647 8.528 0.119 RESID 287 (D): N 119.341 119.341 119.440 -0.099 RESID 287 (D): HA 4.611 4.611 4.369 0.242 RESID 287 (D): C 178.829 178.829 178.931 -0.102 RESID 287 (D): CA 57.648 57.648 58.051 -0.403 RESID 287 (D): CB 39.437 39.437 41.067 -1.630 RESID 287 (D): H 8.803 8.803 7.948 0.855 RESID 288 (V): N 121.334 121.334 117.979 3.355 RESID 288 (V): HA 3.596 3.596 3.881 -0.285 RESID 288 (V): C 175.922 175.922 177.864 -1.942 RESID 288 (V): CA 67.133 67.133 65.321 1.812 RESID 288 (V): CB 30.952 30.952 31.636 -0.684 RESID 288 (V): H 7.898 7.898 7.816 0.082 RESID 289 (L): N 113.845 113.845 117.575 -3.730 RESID 289 (L): HA 3.580 3.580 4.031 -0.451 RESID 289 (L): C 175.067 175.067 177.258 -2.191 RESID 289 (L): CA 55.429 55.429 56.524 -1.095 RESID 289 (L): CB 41.670 41.670 41.766 -0.096 RESID 289 (L): H 7.133 7.133 7.722 -0.589 RESID 290 (H): N 110.324 110.324 114.649 -4.325 RESID 290 (H): HA 4.445 4.445 4.647 -0.202 RESID 290 (H): C 175.218 175.218 174.667 0.551 RESID 290 (H): CA 56.054 56.054 55.159 0.895 RESID 290 (H): CB 30.283 30.283 30.528 -0.245 RESID 290 (H): H 7.344 7.344 7.429 -0.085 RESID 291 (E): N 126.466 126.466 121.325 5.141 RESID 291 (E): HA 4.442 4.442 4.609 -0.167 RESID 291 (E): C 172.740 172.740 174.563 -1.823 RESID 291 (E): CA 55.506 55.506 53.071 2.435 RESID 291 (E): CB 29.627 29.627 31.398 -1.771 RESID 291 (E): H 8.896 8.896 7.318 1.578 RESID 292 (P): HA 4.709 4.709 4.164 0.545 RESID 292 (P): CA 61.807 61.807 62.259 -0.452 RESID 292 (P): CB 31.722 31.722 32.375 -0.653 RESID 293 (F): N 117.379 117.379 119.042 -1.663 RESID 293 (F): HA 4.544 4.544 4.346 0.198 RESID 293 (F): C 177.464 177.464 176.802 0.662 RESID 293 (F): CA 61.451 61.451 59.620 1.831 RESID 293 (F): CB 40.333 40.333 38.516 1.817 RESID 293 (F): H 7.937 7.937 7.911 0.026 RESID 294 (L): N 116.675 116.675 117.602 -0.927 RESID 294 (L): HA 4.732 4.732 4.448 0.284 RESID 294 (L): C 176.724 176.724 177.796 -1.072 RESID 294 (L): CA 54.095 54.095 54.493 -0.398 RESID 294 (L): CB 42.219 42.219 41.405 0.814 RESID 294 (L): H 8.218 8.218 7.820 0.398 RESID 295 (K): N 121.803 121.803 116.155 5.648 RESID 295 (K): HA 4.162 4.162 3.968 0.194 RESID 295 (K): C 176.701 176.701 175.761 0.940 RESID 295 (K): CA 57.369 57.369 58.397 -1.028 RESID 295 (K): CB 33.199 33.199 31.456 1.743 RESID 295 (K): H 8.133 8.133 7.649 0.484 RESID 296 (V): N 122.162 122.162 122.800 -0.638 RESID 296 (V): HA 4.446 4.446 4.085 0.361 RESID 296 (V): C 174.315 174.315 174.753 -0.438 RESID 296 (V): CA 59.430 59.430 61.274 -1.844 RESID 296 (V): CB 32.830 32.830 30.946 1.884 RESID 296 (V): H 8.307 8.307 7.646 0.661 RESID 297 (P): HA 4.433 4.433 4.620 -0.187 RESID 297 (P): C 177.516 177.516 177.056 0.460 RESID 297 (P): CA 63.390 63.390 62.244 1.146 RESID 297 (P): CB 32.062 32.062 32.821 -0.759 RESID 298 (G): N 109.482 109.482 107.484 1.998 RESID 298 (G): C 174.776 174.776 175.029 -0.253 RESID 298 (G): CA 45.311 45.311 45.534 -0.223 RESID 298 (G): H 8.595 8.595 8.462 0.133 RESID 299 (G): N 108.802 108.802 107.856 0.946 RESID 299 (G): C 174.255 174.255 174.855 -0.600 RESID 299 (G): CA 45.324 45.324 44.832 0.492 RESID 299 (G): H 8.432 8.432 8.344 0.088 RESID 300 (L): N 121.362 121.362 120.183 1.179 RESID 300 (L): HA 4.330 4.330 4.234 0.096 RESID 300 (L): C 177.493 177.493 177.610 -0.117 RESID 300 (L): CA 55.291 55.291 56.226 -0.935 RESID 300 (L): CB 42.214 42.214 42.418 -0.204 RESID 300 (L): H 8.271 8.271 7.598 0.673 RESID 301 (E): N 121.269 121.269 116.961 4.308 RESID 301 (E): HA 4.210 4.210 4.647 -0.437 RESID 301 (E): C 176.203 176.203 175.448 0.755 RESID 301 (E): CA 56.688 56.688 55.761 0.927 RESID 301 (E): CB 30.066 30.066 32.045 -1.979 RESID 301 (E): H 8.573 8.573 8.286 0.287 RESID 302 (H): N 119.889 119.889 119.006 0.883 RESID 302 (H): HA 4.430 4.430 4.668 -0.238 RESID 302 (H): C 174.887 174.887 175.328 -0.441 RESID 302 (H): CA 56.443 56.443 56.223 0.220 RESID 302 (H): CB 30.291 30.291 30.075 0.216 RESID 302 (H): H 8.358 8.358 8.579 -0.221 N HA C CA CB H RESID 214 (R): 4.511 0.539 -1.049 -0.863 1.424 -0.230 RESID 215 (R): 6.234 0.614 0.996 -1.861 1.482 -0.032 RESID 216 (R): 0.959 0.311 -0.014 0.423 0.752 0.567 RESID 217 (Y): -3.530 0.174 -0.302 -0.189 0.823 0.042 RESID 218 (N): -0.269 0.218 -0.249 -0.891 1.185 -0.434 RESID 219 (M): 3.717 -0.005 -0.219 -1.530 -0.376 -0.102 RESID 220 (A): 0.137 0.247 -0.750 -1.217 0.652 0.002 RESID 221 (D): 0.351 0.057 -1.052 -2.477 0.135 0.373 RESID 222 (L): 0.792 0.130 -0.491 -1.376 0.589 0.433 RESID 223 (L): 1.231 0.359 -1.180 -2.200 0.443 0.331 RESID 224 (M): 0.875 ----- -0.699 -2.909 0.938 0.101 RESID 225 (E): 1.474 0.374 ----- -2.605 0.363 0.170 RESID 226 (K): 3.371 0.238 -2.518 -1.514 0.661 0.064 RESID 227 (L): 0.978 0.296 0.494 -1.809 0.258 0.475 RESID 228 (E): 2.368 0.201 -0.765 -1.883 1.131 -0.360 RESID 229 (Q): 2.541 0.230 ----- -1.700 0.658 0.120 RESID 230 (D): -2.472 0.213 ----- -1.476 ----- 0.480 RESID 231 (L): ----- 0.316 ----- 0.660 0.680 -0.056 RESID 232 (V): -0.330 -0.176 2.149 -0.116 -0.389 -0.394 RESID 233 (S): 2.384 -0.102 ----- -5.302 -0.556 0.631 RESID 234 (R): 0.290 0.167 1.247 0.443 0.638 -0.012 RESID 235 (V): 1.733 0.154 0.090 0.766 0.287 0.444 RESID 236 (T): 1.447 -0.084 -0.878 0.534 -0.074 0.209 RESID 237 (E): -0.139 -0.029 -0.528 0.103 -0.040 -0.029 RESID 238 (C): -2.506 -0.441 -0.400 -1.187 -1.600 -1.210 RESID 239 (L): 2.187 -0.205 -1.678 1.271 0.459 0.603 RESID 240 (T): -11.317 -0.013 0.601 -2.768 0.327 0.198 RESID 241 (T): -1.932 0.162 0.133 0.423 1.456 0.012 RESID 242 (V): 0.411 -0.110 -1.185 0.495 -1.362 0.280 RESID 243 (K): -0.527 -0.046 1.351 -0.212 0.387 -0.347 RESID 244 (S): 5.809 -0.397 ----- 2.308 -0.044 0.786 RESID 245 (V): 3.464 -0.147 0.829 1.851 -1.643 0.535 RESID 246 (N): -0.380 0.319 1.536 -1.196 -0.211 -0.269 RESID 247 (K): -2.177 -0.217 0.168 0.783 -0.307 -0.014 RESID 248 (T): 7.191 -0.175 ----- 1.353 -0.049 -0.004 RESID 249 (D): 2.418 -0.099 0.029 -0.590 0.617 1.177 RESID 250 (S): -2.291 -0.074 ----- 1.399 6.070 -0.173 RESID 251 (Q): 0.447 -0.163 0.693 0.915 -0.220 -0.165 RESID 252 (T): 0.069 -0.012 ----- -0.651 -0.022 0.679 RESID 253 (L): 4.479 0.106 0.421 1.963 1.479 1.194 RESID 254 (L): -1.785 0.252 ----- -1.044 -0.606 0.299 RESID 255 (T): 0.117 0.075 -0.438 -0.647 -0.014 0.121 RESID 256 (T): 2.664 -0.164 -0.839 1.754 0.228 0.324 RESID 257 (F): 1.901 -0.193 ----- 1.990 0.151 0.496 RESID 258 (G): -1.043 ----- -1.495 0.867 ----- 0.464 RESID 259 (S): -1.838 -0.104 -0.027 0.028 1.638 -0.120 RESID 260 (L): -0.890 -0.197 ----- 0.275 -1.535 1.630 RESID 261 (E): 0.532 -0.464 -1.194 0.831 1.208 -0.405 RESID 262 (Q): -0.615 0.057 0.324 0.496 1.045 0.070 RESID 263 (L): 1.391 -0.854 -0.826 0.533 -0.059 0.205 RESID 264 (I): -1.953 -0.517 ----- 1.793 0.513 0.139 RESID 265 (A): -2.753 -0.092 0.470 0.213 -0.146 -0.596 RESID 266 (A): 0.781 0.050 1.052 1.515 -0.361 -0.172 RESID 267 (S): -0.885 0.170 ----- -0.694 0.517 0.282 RESID 268 (R): 0.754 -0.477 0.350 0.886 -0.211 0.329 RESID 269 (E): -0.719 -0.252 -0.216 1.121 0.073 0.817 RESID 270 (D): -0.442 -0.010 1.594 -0.193 0.041 -0.082 RESID 271 (L): 0.711 -0.313 -0.337 0.926 0.516 -0.391 RESID 272 (A): -3.241 -0.486 0.036 0.481 -0.772 0.284 RESID 273 (L): -0.630 -0.087 1.457 -0.123 0.022 -0.069 RESID 274 (C): 5.209 0.276 -0.481 2.180 0.425 0.240 RESID 275 (P): ----- -0.012 -0.292 0.491 0.882 ----- RESID 276 (G): -2.542 ----- -0.164 -0.385 ----- 0.113 RESID 277 (L): 3.271 -0.166 0.972 0.989 -1.835 0.192 RESID 278 (G): 0.174 ----- -0.085 -0.524 ----- 0.742 RESID 279 (P): ----- -0.179 ----- 0.995 -0.761 ----- RESID 280 (Q): ----- 0.116 ----- 0.257 0.452 ----- RESID 281 (K): 1.524 -0.146 -0.184 0.576 2.048 0.839 RESID 282 (A): -4.366 -0.213 -0.880 0.369 0.588 0.078 RESID 283 (R): -0.891 -0.196 -1.622 1.405 0.379 0.073 RESID 284 (R): -2.106 -0.011 0.489 1.292 0.927 -0.566 RESID 285 (L): -1.763 0.163 -2.427 -0.540 0.290 -0.154 RESID 286 (F): -0.610 -0.319 1.663 1.524 0.231 0.119 RESID 287 (D): -0.099 0.242 -0.102 -0.403 -1.630 0.855 RESID 288 (V): 3.355 -0.285 -1.942 1.812 -0.684 0.082 RESID 289 (L): -3.730 -0.451 -2.191 -1.095 -0.096 -0.589 RESID 290 (H): -4.325 -0.202 0.551 0.895 -0.245 -0.085 RESID 291 (E): 5.141 -0.167 -1.823 2.435 -1.771 1.578 RESID 292 (P): ----- 0.545 ----- -0.452 -0.653 ----- RESID 293 (F): -1.663 0.198 0.662 1.831 1.817 0.026 RESID 294 (L): -0.927 0.284 -1.072 -0.398 0.814 0.398 RESID 295 (K): 5.648 0.194 0.940 -1.028 1.743 0.484 RESID 296 (V): -0.638 0.361 -0.438 -1.844 1.884 0.661 RESID 297 (P): ----- -0.187 0.460 1.146 -0.759 ----- RESID 298 (G): 1.998 ----- -0.253 -0.223 ----- 0.133 RESID 299 (G): 0.946 ----- -0.600 0.492 ----- 0.088 RESID 300 (L): 1.179 0.096 -0.117 -0.935 -0.204 0.673 RESID 301 (E): 4.308 -0.437 0.755 0.927 -1.979 0.287 RESID 302 (H): 0.883 -0.238 -0.441 0.220 0.216 -0.221 DATA CS_STAT_INFO N RMS: 2.851 ppm Count: 84 Average Difference: -0.481 +/- 2.827 ppm DATA CS_STAT_INFO HA RMS: 0.275 ppm Count: 94 Average Difference: -0.001 +/- 0.276 ppm DATA CS_STAT_INFO C RMS: 0.996 ppm Count: 73 Average Difference: 0.159 +/- 0.990 ppm DATA CS_STAT_INFO CA RMS: 1.371 ppm Count: 90 Average Difference: -0.007 +/- 1.379 ppm DATA CS_STAT_INFO CB RMS: 1.115 ppm Count: 84 Average Difference: -0.251 +/- 1.093 ppm DATA CS_STAT_INFO HN RMS: 0.497 ppm Count: 85 Average Difference: -0.193 +/- 0.461 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 213 (I): N 123.936 123.936 121.065 2.871 RESID 213 (I): HA 4.174 4.174 4.027 0.147 RESID 213 (I): C 175.933 175.933 177.232 -1.299 RESID 213 (I): CA 60.955 60.955 62.410 -1.455 RESID 213 (I): CB 38.605 38.605 38.060 0.545 RESID 213 (I): H 8.501 8.501 8.056 0.445 RESID 214 (R): N 126.456 126.456 119.663 6.793 RESID 214 (R): HA 4.421 4.421 4.760 -0.339 RESID 214 (R): C 175.884 175.884 175.307 0.577 RESID 214 (R): CA 55.888 55.888 55.054 0.834 RESID 214 (R): CB 30.889 30.889 31.946 -1.057 RESID 214 (R): H 8.578 8.578 7.807 0.771 RESID 215 (R): N 123.448 123.448 120.707 2.741 RESID 215 (R): HA 4.314 4.314 4.350 -0.036 RESID 215 (R): C 175.825 175.825 174.830 0.995 RESID 215 (R): CA 55.983 55.983 55.832 0.151 RESID 215 (R): CB 30.933 30.933 31.935 -1.002 RESID 215 (R): H 8.566 8.566 8.452 0.114 RESID 216 (R): N 122.366 122.366 125.326 -2.960 RESID 216 (R): HA 4.373 4.373 4.482 -0.109 RESID 216 (R): C 175.759 175.759 176.349 -0.590 RESID 216 (R): CA 55.992 55.992 55.160 0.832 RESID 216 (R): CB 30.981 30.981 31.322 -0.341 RESID 216 (R): H 8.487 8.487 8.567 -0.080 RESID 217 (Y): N 121.206 121.206 124.368 -3.162 RESID 217 (Y): HA 4.625 4.625 4.466 0.159 RESID 217 (Y): C 175.276 175.276 175.054 0.222 RESID 217 (Y): CA 57.594 57.594 57.871 -0.277 RESID 217 (Y): CB 39.016 39.016 36.769 2.247 RESID 217 (Y): H 8.400 8.400 8.709 -0.309 RESID 218 (N): N 120.537 120.537 119.863 0.674 RESID 218 (N): HA 4.754 4.754 4.910 -0.156 RESID 218 (N): C 175.283 175.283 176.876 -1.593 RESID 218 (N): CA 52.790 52.790 51.959 0.831 RESID 218 (N): CB 38.963 38.963 40.285 -1.322 RESID 218 (N): H 8.596 8.596 7.852 0.744 RESID 219 (M): N 121.169 121.169 122.659 -1.490 RESID 219 (M): HA 4.340 4.340 4.190 0.150 RESID 219 (M): C 176.606 176.606 176.923 -0.317 RESID 219 (M): CA 56.627 56.627 58.793 -2.166 RESID 219 (M): CB 32.148 32.148 32.419 -0.271 RESID 219 (M): H 8.497 8.497 8.654 -0.157 RESID 220 (A): N 122.833 122.833 122.674 0.159 RESID 220 (A): HA 4.238 4.238 4.072 0.166 RESID 220 (A): C 178.397 178.397 179.453 -1.056 RESID 220 (A): CA 53.666 53.666 55.207 -1.541 RESID 220 (A): CB 18.820 18.820 17.400 1.420 RESID 220 (A): H 8.360 8.360 8.397 -0.037 RESID 221 (D): N 118.716 118.716 119.881 -1.165 RESID 221 (D): HA 4.539 4.539 4.455 0.084 RESID 221 (D): C 177.103 177.103 178.459 -1.356 RESID 221 (D): CA 55.298 55.298 56.987 -1.689 RESID 221 (D): CB 40.841 40.841 40.864 -0.023 RESID 221 (D): H 8.148 8.148 7.669 0.479 RESID 222 (L): N 121.512 121.512 121.445 0.067 RESID 222 (L): HA 4.274 4.274 4.167 0.107 RESID 222 (L): C 178.323 178.323 178.732 -0.409 RESID 222 (L): CA 56.407 56.407 57.829 -1.422 RESID 222 (L): CB 41.914 41.914 42.014 -0.100 RESID 222 (L): H 8.061 8.061 8.421 -0.360 RESID 223 (L): N 120.847 120.847 120.249 0.598 RESID 223 (L): HA 4.289 4.289 4.006 0.283 RESID 223 (L): C 178.216 178.216 178.270 -0.054 RESID 223 (L): CA 56.268 56.268 57.914 -1.646 RESID 223 (L): CB 41.785 41.785 41.727 0.058 RESID 223 (L): H 8.125 8.125 8.061 0.064 RESID 224 (M): N 119.639 119.639 118.736 0.903 RESID 224 (M): C 177.185 177.185 177.824 -0.639 RESID 224 (M): CA 56.521 56.521 57.744 -1.223 RESID 224 (M): CB 33.235 33.235 31.919 1.316 RESID 224 (M): H 8.120 8.120 8.198 -0.078 RESID 225 (E): N 121.352 121.352 119.688 1.664 RESID 225 (E): HA 4.258 4.258 3.908 0.350 RESID 225 (E): CA 57.389 57.389 60.434 -3.045 RESID 225 (E): CB 29.980 29.980 29.464 0.516 RESID 225 (E): H 8.439 8.439 8.168 0.271 RESID 226 (K): N 121.603 121.603 119.125 2.478 RESID 226 (K): HA 4.339 4.339 4.102 0.237 RESID 226 (K): C 176.938 176.938 179.099 -2.161 RESID 226 (K): CA 57.020 57.020 58.852 -1.832 RESID 226 (K): CB 32.695 32.695 31.735 0.960 RESID 226 (K): H 8.296 8.296 7.395 0.901 RESID 227 (L): N 122.519 122.519 120.708 1.811 RESID 227 (L): HA 4.341 4.341 3.958 0.383 RESID 227 (L): C 178.318 178.318 178.778 -0.460 RESID 227 (L): CA 56.151 56.151 58.330 -2.179 RESID 227 (L): CB 42.171 42.171 41.083 1.088 RESID 227 (L): H 8.272 8.272 8.130 0.142 RESID 228 (E): N 120.802 120.802 117.607 3.195 RESID 228 (E): HA 4.078 4.078 3.871 0.207 RESID 228 (E): C 178.315 178.315 179.050 -0.735 RESID 228 (E): CA 57.718 57.718 59.325 -1.607 RESID 228 (E): CB 30.110 30.110 28.822 1.288 RESID 228 (E): H 8.341 8.341 8.409 -0.068 RESID 229 (Q): N 120.935 120.935 120.361 0.574 RESID 229 (Q): HA 4.265 4.265 4.023 0.242 RESID 229 (Q): CA 57.280 57.280 58.907 -1.627 RESID 229 (Q): CB 29.470 29.470 28.778 0.692 RESID 229 (Q): H 8.516 8.516 8.042 0.474 RESID 230 (D): N 118.703 118.703 121.055 -2.352 RESID 230 (D): HA 4.606 4.606 4.560 0.046 RESID 230 (D): CA 55.923 55.923 57.028 -1.105 RESID 230 (D): H 8.194 8.194 8.218 -0.024 RESID 231 (L): HA 4.318 4.318 3.967 0.351 RESID 231 (L): CA 58.827 58.827 58.252 0.575 RESID 231 (L): CB 42.389 42.389 41.827 0.562 RESID 231 (L): H 8.306 8.306 8.585 -0.279 RESID 232 (V): N 117.552 117.552 118.819 -1.267 RESID 232 (V): HA 3.288 3.288 3.670 -0.382 RESID 232 (V): C 179.588 179.588 178.105 1.483 RESID 232 (V): CA 66.798 66.798 66.152 0.646 RESID 232 (V): CB 31.123 31.123 31.277 -0.155 RESID 232 (V): H 8.179 8.179 8.227 -0.048 RESID 233 (S): N 118.690 118.690 116.744 1.946 RESID 233 (S): HA 4.062 4.062 4.182 -0.120 RESID 233 (S): CA 57.294 57.294 61.946 -4.652 RESID 233 (S): CB 62.341 62.341 62.672 -0.331 RESID 233 (S): H 8.404 8.404 8.202 0.202 RESID 234 (R): N 121.871 121.871 122.482 -0.611 RESID 234 (R): HA 4.305 4.305 4.236 0.069 RESID 234 (R): C 179.906 179.906 178.809 1.097 RESID 234 (R): CA 58.256 58.256 58.026 0.230 RESID 234 (R): CB 29.983 29.983 29.513 0.470 RESID 234 (R): H 8.311 8.311 8.461 -0.150 RESID 235 (V): N 122.011 122.011 119.970 2.041 RESID 235 (V): HA 3.836 3.836 3.760 0.076 RESID 235 (V): C 178.328 178.328 178.162 0.166 RESID 235 (V): CA 67.740 67.740 66.328 1.412 RESID 235 (V): CB 31.402 31.402 30.649 0.753 RESID 235 (V): H 9.125 9.125 8.524 0.601 RESID 236 (T): N 117.768 117.768 117.907 -0.139 RESID 236 (T): HA 3.885 3.885 4.048 -0.163 RESID 236 (T): C 175.954 175.954 177.769 -1.815 RESID 236 (T): CA 67.753 67.753 66.990 0.763 RESID 236 (T): CB 68.266 68.266 68.693 -0.427 RESID 236 (T): H 8.283 8.283 8.420 -0.137 RESID 237 (E): N 121.497 121.497 122.312 -0.815 RESID 237 (E): HA 3.926 3.926 3.955 -0.029 RESID 237 (E): C 178.530 178.530 178.877 -0.347 RESID 237 (E): CA 59.641 59.641 59.436 0.205 RESID 237 (E): CB 29.328 29.328 29.544 -0.216 RESID 237 (E): H 8.063 8.063 8.321 -0.258 RESID 238 (C): N 115.392 115.392 117.639 -2.247 RESID 238 (C): HA 3.668 3.668 4.111 -0.443 RESID 238 (C): C 176.940 176.940 177.446 -0.506 RESID 238 (C): CA 63.692 63.692 64.660 -0.968 RESID 238 (C): CB 25.734 25.734 27.380 -1.646 RESID 238 (C): H 7.445 7.445 8.454 -1.009 RESID 239 (L): N 120.825 120.825 118.086 2.739 RESID 239 (L): HA 4.031 4.031 4.246 -0.215 RESID 239 (L): C 177.743 177.743 179.204 -1.461 RESID 239 (L): CA 58.748 58.748 57.261 1.487 RESID 239 (L): CB 41.639 41.639 41.412 0.227 RESID 239 (L): H 8.436 8.436 8.284 0.152 RESID 240 (T): N 103.045 103.045 112.766 -9.721 RESID 240 (T): HA 4.392 4.392 4.459 -0.067 RESID 240 (T): C 176.271 176.271 175.788 0.483 RESID 240 (T): CA 63.086 63.086 62.917 0.169 RESID 240 (T): CB 68.947 68.947 68.532 0.415 RESID 240 (T): H 8.104 8.104 7.915 0.189 RESID 241 (T): N 112.096 112.096 112.688 -0.592 RESID 241 (T): HA 4.280 4.280 4.153 0.127 RESID 241 (T): C 175.165 175.165 175.393 -0.228 RESID 241 (T): CA 64.388 64.388 63.546 0.842 RESID 241 (T): CB 70.189 70.189 69.067 1.122 RESID 241 (T): H 7.548 7.548 7.445 0.103 RESID 242 (V): N 124.601 124.601 123.756 0.845 RESID 242 (V): HA 3.975 3.975 4.104 -0.129 RESID 242 (V): C 175.733 175.733 177.084 -1.351 RESID 242 (V): CA 62.642 62.642 62.357 0.285 RESID 242 (V): CB 30.538 30.538 32.316 -1.778 RESID 242 (V): H 7.697 7.697 7.321 0.376 RESID 243 (K): N 128.545 128.545 126.552 1.993 RESID 243 (K): HA 4.035 4.035 4.101 -0.066 RESID 243 (K): C 177.865 177.865 176.721 1.144 RESID 243 (K): CA 58.658 58.658 58.983 -0.325 RESID 243 (K): CB 32.251 32.251 32.071 0.180 RESID 243 (K): H 8.505 8.505 8.881 -0.376 RESID 244 (S): N 119.187 119.187 114.289 4.898 RESID 244 (S): HA 4.128 4.128 4.536 -0.408 RESID 244 (S): CA 61.614 61.614 58.449 3.165 RESID 244 (S): CB 63.744 63.744 64.021 -0.277 RESID 244 (S): H 8.803 8.803 7.800 1.003 RESID 245 (V): N 126.055 126.055 122.684 3.371 RESID 245 (V): HA 4.293 4.293 4.677 -0.384 RESID 245 (V): C 175.540 175.540 174.715 0.825 RESID 245 (V): CA 63.466 63.466 61.348 2.118 RESID 245 (V): CB 30.417 30.417 33.385 -2.967 RESID 245 (V): H 8.309 8.309 8.035 0.274 RESID 246 (N): N 126.742 126.742 127.332 -0.590 RESID 246 (N): HA 5.160 5.160 4.884 0.276 RESID 246 (N): C 177.384 177.384 175.748 1.636 RESID 246 (N): CA 51.109 51.109 52.331 -1.222 RESID 246 (N): CB 40.766 40.766 40.450 0.315 RESID 246 (N): H 9.199 9.199 9.002 0.197 RESID 247 (K): N 118.492 118.492 120.377 -1.885 RESID 247 (K): HA 3.895 3.895 4.037 -0.142 RESID 247 (K): C 178.943 178.943 178.335 0.608 RESID 247 (K): CA 60.542 60.542 60.255 0.287 RESID 247 (K): CB 32.102 32.102 32.374 -0.272 RESID 247 (K): H 8.651 8.651 8.631 0.020 RESID 248 (T): N 119.277 119.277 112.310 6.967 RESID 248 (T): HA 4.039 4.039 4.306 -0.267 RESID 248 (T): CA 66.538 66.538 65.836 0.702 RESID 248 (T): CB 68.148 68.148 68.145 0.003 RESID 248 (T): H 8.176 8.176 8.387 -0.211 RESID 249 (D): N 124.062 124.062 121.244 2.818 RESID 249 (D): HA 4.353 4.353 4.390 -0.037 RESID 249 (D): C 178.531 178.531 177.945 0.586 RESID 249 (D): CA 57.049 57.049 57.655 -0.606 RESID 249 (D): CB 41.278 41.278 40.733 0.545 RESID 249 (D): H 8.638 8.638 8.095 0.543 RESID 250 (S): N 113.611 113.611 115.305 -1.694 RESID 250 (S): HA 3.980 3.980 4.095 -0.115 RESID 250 (S): CA 62.812 62.812 61.360 1.452 RESID 250 (S): CB 69.373 69.373 63.212 6.161 RESID 250 (S): H 8.257 8.257 8.272 -0.015 RESID 251 (Q): N 120.288 120.288 119.300 0.988 RESID 251 (Q): HA 3.950 3.950 4.102 -0.152 RESID 251 (Q): C 178.815 178.815 178.084 0.731 RESID 251 (Q): CA 59.334 59.334 58.571 0.763 RESID 251 (Q): CB 27.866 27.866 28.330 -0.464 RESID 251 (Q): H 7.813 7.813 8.412 -0.599 RESID 252 (T): N 117.484 117.484 117.852 -0.368 RESID 252 (T): HA 4.030 4.030 4.016 0.014 RESID 252 (T): CA 66.031 66.031 66.156 -0.125 RESID 252 (T): CB 68.304 68.304 68.623 -0.319 RESID 252 (T): H 8.338 8.338 7.498 0.840 RESID 253 (L): N 125.619 125.619 121.494 4.125 RESID 253 (L): HA 4.115 4.115 4.121 -0.006 RESID 253 (L): C 178.697 178.697 178.847 -0.150 RESID 253 (L): CA 58.994 58.994 56.976 2.018 RESID 253 (L): CB 42.185 42.185 40.711 1.474 RESID 253 (L): H 8.713 8.713 7.633 1.080 RESID 254 (L): N 118.472 118.472 118.619 -0.147 RESID 254 (L): HA 4.304 4.304 4.081 0.223 RESID 254 (L): CA 57.430 57.430 57.394 0.036 RESID 254 (L): CB 41.043 41.043 41.650 -0.607 RESID 254 (L): H 8.357 8.357 7.845 0.512 RESID 255 (T): N 111.266 111.266 111.498 -0.232 RESID 255 (T): HA 4.181 4.181 4.113 0.068 RESID 255 (T): C 175.525 175.525 176.231 -0.706 RESID 255 (T): CA 64.715 64.715 65.156 -0.441 RESID 255 (T): CB 68.863 68.863 68.794 0.069 RESID 255 (T): H 7.962 7.962 7.660 0.302 RESID 256 (T): N 117.728 117.728 115.576 2.152 RESID 256 (T): HA 3.929 3.929 4.018 -0.089 RESID 256 (T): C 174.296 174.296 175.003 -0.707 RESID 256 (T): CA 66.052 66.052 64.558 1.494 RESID 256 (T): CB 69.328 69.328 69.113 0.215 RESID 256 (T): H 7.800 7.800 7.606 0.194 RESID 257 (F): N 118.198 118.198 116.496 1.702 RESID 257 (F): HA 4.626 4.626 4.796 -0.170 RESID 257 (F): CA 59.201 59.201 57.309 1.892 RESID 257 (F): CB 40.514 40.514 40.233 0.281 RESID 257 (F): H 8.217 8.217 7.736 0.481 RESID 258 (G): N 107.174 107.174 108.275 -1.101 RESID 258 (G): C 172.689 172.689 174.184 -1.495 RESID 258 (G): CA 47.182 47.182 46.301 0.881 RESID 258 (G): H 8.279 8.279 7.825 0.454 RESID 259 (S): N 110.957 110.957 112.898 -1.941 RESID 259 (S): HA 4.604 4.604 4.726 -0.122 RESID 259 (S): C 174.484 174.484 174.347 0.137 RESID 259 (S): CA 55.946 55.946 56.098 -0.152 RESID 259 (S): CB 66.156 66.156 64.276 1.880 RESID 259 (S): H 7.560 7.560 7.746 -0.186 RESID 260 (L): N 124.466 124.466 123.424 1.042 RESID 260 (L): HA 4.164 4.164 4.546 -0.382 RESID 260 (L): CA 57.763 57.763 57.376 0.387 RESID 260 (L): CB 40.402 40.402 42.081 -1.679 RESID 260 (L): H 10.469 10.469 8.774 1.695 RESID 261 (E): N 118.605 118.605 118.714 -0.109 RESID 261 (E): HA 3.449 3.449 3.923 -0.474 RESID 261 (E): C 177.548 177.548 178.811 -1.263 RESID 261 (E): CA 60.038 60.038 59.197 0.841 RESID 261 (E): CB 29.792 29.792 28.212 1.579 RESID 261 (E): H 8.022 8.022 8.590 -0.568 RESID 262 (Q): N 117.616 117.616 118.232 -0.616 RESID 262 (Q): HA 4.102 4.102 4.021 0.081 RESID 262 (Q): C 178.041 178.041 177.854 0.187 RESID 262 (Q): CA 58.323 58.323 57.928 0.395 RESID 262 (Q): CB 29.370 29.370 28.315 1.055 RESID 262 (Q): H 7.821 7.821 7.788 0.033 RESID 263 (L): N 122.354 122.354 120.756 1.598 RESID 263 (L): HA 3.234 3.234 3.953 -0.719 RESID 263 (L): C 177.994 177.994 178.808 -0.814 RESID 263 (L): CA 58.293 58.293 57.715 0.578 RESID 263 (L): CB 42.457 42.457 42.451 0.006 RESID 263 (L): H 7.695 7.695 7.486 0.209 RESID 264 (I): N 117.795 117.795 119.701 -1.906 RESID 264 (I): HA 3.325 3.325 3.783 -0.458 RESID 264 (I): CA 64.763 64.763 62.938 1.825 RESID 264 (I): CB 38.056 38.056 37.539 0.517 RESID 264 (I): H 8.336 8.336 8.033 0.303 RESID 265 (A): N 117.638 117.638 119.919 -2.281 RESID 265 (A): HA 4.237 4.237 4.299 -0.062 RESID 265 (A): C 177.359 177.359 176.672 0.687 RESID 265 (A): CA 52.409 52.409 52.063 0.346 RESID 265 (A): CB 19.047 19.047 19.012 0.035 RESID 265 (A): H 7.208 7.208 7.666 -0.458 RESID 266 (A): N 122.167 122.167 121.123 1.044 RESID 266 (A): HA 4.370 4.370 4.580 -0.210 RESID 266 (A): C 177.988 177.988 176.317 1.671 RESID 266 (A): CA 52.459 52.459 50.802 1.657 RESID 266 (A): CB 19.779 19.779 19.771 0.008 RESID 266 (A): H 7.123 7.123 7.267 -0.144 RESID 267 (S): N 118.003 118.003 117.889 0.114 RESID 267 (S): HA 4.584 4.584 4.980 -0.396 RESID 267 (S): CA 56.929 56.929 57.249 -0.320 RESID 267 (S): CB 65.366 65.366 64.644 0.722 RESID 267 (S): H 9.146 9.146 8.863 0.283 RESID 268 (R): N 121.004 121.004 121.938 -0.934 RESID 268 (R): HA 3.498 3.498 3.920 -0.422 RESID 268 (R): C 178.710 178.710 178.173 0.537 RESID 268 (R): CA 60.221 60.221 60.287 -0.066 RESID 268 (R): CB 29.435 29.435 29.313 0.122 RESID 268 (R): H 8.466 8.466 8.545 -0.079 RESID 269 (E): N 117.760 117.760 117.061 0.699 RESID 269 (E): HA 3.887 3.887 4.052 -0.165 RESID 269 (E): C 178.429 178.429 178.671 -0.242 RESID 269 (E): CA 59.913 59.913 59.363 0.550 RESID 269 (E): CB 28.920 28.920 28.474 0.446 RESID 269 (E): H 8.391 8.391 8.946 -0.555 RESID 270 (D): N 119.993 119.993 121.165 -1.172 RESID 270 (D): HA 4.435 4.435 4.590 -0.155 RESID 270 (D): C 180.203 180.203 178.852 1.351 RESID 270 (D): CA 56.936 56.936 57.010 -0.073 RESID 270 (D): CB 40.768 40.768 40.915 -0.147 RESID 270 (D): H 8.030 8.030 7.523 0.507 RESID 271 (L): N 119.376 119.376 119.855 -0.479 RESID 271 (L): HA 4.188 4.188 4.450 -0.262 RESID 271 (L): C 178.277 178.277 178.478 -0.201 RESID 271 (L): CA 58.252 58.252 57.463 0.789 RESID 271 (L): CB 42.541 42.541 42.135 0.406 RESID 271 (L): H 8.100 8.100 8.371 -0.271 RESID 272 (A): N 117.966 117.966 119.511 -1.545 RESID 272 (A): HA 3.861 3.861 4.339 -0.478 RESID 272 (A): C 178.564 178.564 178.553 0.011 RESID 272 (A): CA 53.953 53.953 53.369 0.584 RESID 272 (A): CB 17.955 17.955 19.564 -1.609 RESID 272 (A): H 7.845 7.845 8.141 -0.296 RESID 273 (L): N 117.170 117.170 119.018 -1.848 RESID 273 (L): HA 4.276 4.276 4.259 0.017 RESID 273 (L): C 177.959 177.959 176.696 1.263 RESID 273 (L): CA 54.983 54.983 55.604 -0.621 RESID 273 (L): CB 42.333 42.333 42.337 -0.004 RESID 273 (L): H 7.423 7.423 7.434 -0.011 RESID 274 (C): N 122.698 122.698 120.435 2.263 RESID 274 (C): HA 4.543 4.543 4.108 0.435 RESID 274 (C): C 173.427 173.427 173.501 -0.074 RESID 274 (C): CA 58.375 58.375 58.358 0.017 RESID 274 (C): CB 26.976 26.976 28.124 -1.148 RESID 274 (C): H 7.713 7.713 7.582 0.131 RESID 275 (P): HA 4.273 4.273 4.313 -0.040 RESID 275 (P): C 177.271 177.271 177.158 0.113 RESID 275 (P): CA 64.514 64.514 63.976 0.538 RESID 275 (P): CB 31.767 31.767 31.247 0.520 RESID 276 (G): N 111.211 111.211 112.406 -1.195 RESID 276 (G): C 174.184 174.184 174.406 -0.222 RESID 276 (G): CA 45.670 45.670 46.300 -0.630 RESID 276 (G): H 8.757 8.757 8.766 -0.009 RESID 277 (L): N 123.822 123.822 120.490 3.332 RESID 277 (L): HA 4.392 4.392 4.524 -0.132 RESID 277 (L): C 177.650 177.650 176.927 0.723 RESID 277 (L): CA 56.240 56.240 55.353 0.887 RESID 277 (L): CB 42.026 42.026 43.751 -1.725 RESID 277 (L): H 7.757 7.757 7.547 0.210 RESID 278 (G): N 107.079 107.079 106.090 0.989 RESID 278 (G): C 172.133 172.133 172.334 -0.201 RESID 278 (G): CA 44.655 44.655 45.155 -0.500 RESID 278 (G): H 8.349 8.349 7.891 0.458 RESID 279 (P): HA 4.234 4.234 4.429 -0.195 RESID 279 (P): CA 65.293 65.293 64.202 1.091 RESID 279 (P): CB 31.886 31.886 32.544 -0.657 RESID 280 (Q): HA 4.248 4.248 4.144 0.104 RESID 280 (Q): CA 59.258 59.258 59.084 0.174 RESID 280 (Q): CB 28.178 28.178 27.839 0.339 RESID 281 (K): N 120.656 120.656 119.826 0.830 RESID 281 (K): HA 3.844 3.844 4.054 -0.210 RESID 281 (K): C 178.247 178.247 178.486 -0.239 RESID 281 (K): CA 60.208 60.208 59.459 0.749 RESID 281 (K): CB 33.451 33.451 31.170 2.281 RESID 281 (K): H 8.643 8.643 8.005 0.638 RESID 282 (A): N 117.707 117.707 122.085 -4.378 RESID 282 (A): HA 3.869 3.869 4.009 -0.140 RESID 282 (A): C 178.746 178.746 179.642 -0.896 RESID 282 (A): CA 55.582 55.582 55.382 0.200 RESID 282 (A): CB 18.835 18.835 18.308 0.527 RESID 282 (A): H 7.757 7.757 7.624 0.133 RESID 283 (R): N 116.840 116.840 118.416 -1.576 RESID 283 (R): HA 3.882 3.882 4.063 -0.181 RESID 283 (R): C 177.481 177.481 179.198 -1.717 RESID 283 (R): CA 59.800 59.800 58.593 1.207 RESID 283 (R): CB 29.546 29.546 29.503 0.043 RESID 283 (R): H 7.676 7.676 7.628 0.048 RESID 284 (R): N 117.269 117.269 119.460 -2.191 RESID 284 (R): HA 4.189 4.189 4.165 0.024 RESID 284 (R): C 179.412 179.412 178.935 0.477 RESID 284 (R): CA 59.349 59.349 58.346 1.003 RESID 284 (R): CB 30.477 30.477 29.572 0.905 RESID 284 (R): H 7.763 7.763 8.259 -0.496 RESID 285 (L): N 119.222 119.222 120.562 -1.340 RESID 285 (L): HA 4.169 4.169 3.961 0.208 RESID 285 (L): C 176.666 176.666 179.081 -2.415 RESID 285 (L): CA 57.716 57.716 58.203 -0.487 RESID 285 (L): CB 42.185 42.185 41.815 0.370 RESID 285 (L): H 8.380 8.380 8.592 -0.212 RESID 286 (F): N 118.854 118.854 119.752 -0.898 RESID 286 (F): HA 3.850 3.850 4.121 -0.271 RESID 286 (F): C 179.210 179.210 177.464 1.746 RESID 286 (F): CA 63.079 63.079 61.549 1.530 RESID 286 (F): CB 39.430 39.430 39.233 0.197 RESID 286 (F): H 8.647 8.647 8.500 0.147 RESID 287 (D): N 119.341 119.341 119.647 -0.306 RESID 287 (D): HA 4.611 4.611 4.340 0.271 RESID 287 (D): C 178.829 178.829 178.345 0.484 RESID 287 (D): CA 57.648 57.648 57.945 -0.297 RESID 287 (D): CB 39.437 39.437 41.029 -1.592 RESID 287 (D): H 8.803 8.803 8.224 0.579 RESID 288 (V): N 121.334 121.334 114.887 6.447 RESID 288 (V): HA 3.596 3.596 3.792 -0.196 RESID 288 (V): C 175.922 175.922 177.689 -1.767 RESID 288 (V): CA 67.133 67.133 65.784 1.349 RESID 288 (V): CB 30.952 30.952 31.805 -0.853 RESID 288 (V): H 7.898 7.898 8.075 -0.177 RESID 289 (L): N 113.845 113.845 117.057 -3.212 RESID 289 (L): HA 3.580 3.580 4.026 -0.446 RESID 289 (L): C 175.067 175.067 177.689 -2.622 RESID 289 (L): CA 55.429 55.429 56.632 -1.203 RESID 289 (L): CB 41.670 41.670 42.103 -0.433 RESID 289 (L): H 7.133 7.133 7.678 -0.545 RESID 290 (H): N 110.324 110.324 113.887 -3.563 RESID 290 (H): HA 4.445 4.445 4.493 -0.048 RESID 290 (H): C 175.218 175.218 175.299 -0.081 RESID 290 (H): CA 56.054 56.054 55.626 0.428 RESID 290 (H): CB 30.283 30.283 30.980 -0.696 RESID 290 (H): H 7.344 7.344 7.429 -0.085 RESID 291 (E): N 126.466 126.466 121.109 5.357 RESID 291 (E): HA 4.442 4.442 4.547 -0.105 RESID 291 (E): C 172.740 172.740 174.990 -2.250 RESID 291 (E): CA 55.506 55.506 53.403 2.103 RESID 291 (E): CB 29.627 29.627 29.665 -0.038 RESID 291 (E): H 8.896 8.896 7.730 1.166 RESID 292 (P): HA 4.709 4.709 4.161 0.548 RESID 292 (P): CA 61.807 61.807 62.200 -0.393 RESID 292 (P): CB 31.722 31.722 32.292 -0.570 RESID 293 (F): N 117.379 117.379 120.931 -3.552 RESID 293 (F): HA 4.544 4.544 4.357 0.187 RESID 293 (F): C 177.464 177.464 176.512 0.952 RESID 293 (F): CA 61.451 61.451 60.417 1.034 RESID 293 (F): CB 40.333 40.333 38.494 1.839 RESID 293 (F): H 7.937 7.937 8.305 -0.368 RESID 294 (L): N 116.675 116.675 117.737 -1.062 RESID 294 (L): HA 4.732 4.732 4.478 0.254 RESID 294 (L): C 176.724 176.724 177.492 -0.768 RESID 294 (L): CA 54.095 54.095 54.558 -0.463 RESID 294 (L): CB 42.219 42.219 41.176 1.043 RESID 294 (L): H 8.218 8.218 7.770 0.448 RESID 295 (K): N 121.803 121.803 116.525 5.278 RESID 295 (K): HA 4.162 4.162 3.983 0.179 RESID 295 (K): C 176.701 176.701 175.280 1.421 RESID 295 (K): CA 57.369 57.369 58.467 -1.098 RESID 295 (K): CB 33.199 33.199 31.593 1.606 RESID 295 (K): H 8.133 8.133 7.765 0.368 RESID 296 (V): N 122.162 122.162 122.616 -0.454 RESID 296 (V): HA 4.446 4.446 4.404 0.042 RESID 296 (V): C 174.315 174.315 174.217 0.098 RESID 296 (V): CA 59.430 59.430 59.623 -0.193 RESID 296 (V): CB 32.830 32.830 31.929 0.901 RESID 296 (V): H 8.307 8.307 7.860 0.447 RESID 297 (P): HA 4.433 4.433 4.659 -0.226 RESID 297 (P): C 177.516 177.516 176.736 0.780 RESID 297 (P): CA 63.390 63.390 62.028 1.362 RESID 297 (P): CB 32.062 32.062 33.105 -1.043 RESID 298 (G): N 109.482 109.482 103.493 5.989 RESID 298 (G): C 174.776 174.776 173.465 1.311 RESID 298 (G): CA 45.311 45.311 44.936 0.375 RESID 298 (G): H 8.595 8.595 8.410 0.185 RESID 299 (G): N 108.802 108.802 106.503 2.299 RESID 299 (G): C 174.255 174.255 172.770 1.485 RESID 299 (G): CA 45.324 45.324 44.901 0.423 RESID 299 (G): H 8.432 8.432 7.343 1.089 RESID 300 (L): N 121.362 121.362 123.359 -1.997 RESID 300 (L): HA 4.330 4.330 4.610 -0.280 RESID 300 (L): C 177.493 177.493 176.570 0.923 RESID 300 (L): CA 55.291 55.291 54.643 0.648 RESID 300 (L): CB 42.214 42.214 43.455 -1.241 RESID 300 (L): H 8.271 8.271 8.593 -0.322 RESID 301 (E): N 121.269 121.269 118.749 2.520 RESID 301 (E): HA 4.210 4.210 4.307 -0.097 RESID 301 (E): C 176.203 176.203 175.436 0.767 RESID 301 (E): CA 56.688 56.688 56.970 -0.282 RESID 301 (E): CB 30.066 30.066 30.102 -0.036 RESID 301 (E): H 8.573 8.573 8.550 0.023 RESID 302 (H): N 119.889 119.889 115.447 4.442 RESID 302 (H): HA 4.430 4.430 4.862 -0.432 RESID 302 (H): C 174.887 174.887 173.758 1.129 RESID 302 (H): CA 56.443 56.443 54.130 2.313 RESID 302 (H): CB 30.291 30.291 30.961 -0.670 RESID 302 (H): H 8.358 8.358 7.265 1.093 N HA C CA CB H RESID 214 (R): 6.793 -0.339 0.577 0.834 -1.057 0.771 RESID 215 (R): 2.741 -0.036 0.995 0.151 -1.002 0.114 RESID 216 (R): -2.960 -0.109 -0.590 0.832 -0.341 -0.080 RESID 217 (Y): -3.162 0.159 0.222 -0.277 2.247 -0.309 RESID 218 (N): 0.674 -0.156 -1.593 0.831 -1.322 0.744 RESID 219 (M): -1.490 0.150 -0.317 -2.166 -0.271 -0.157 RESID 220 (A): 0.159 0.166 -1.056 -1.541 1.420 -0.037 RESID 221 (D): -1.165 0.084 -1.356 -1.689 -0.023 0.479 RESID 222 (L): 0.067 0.107 -0.409 -1.422 -0.100 -0.360 RESID 223 (L): 0.598 0.283 -0.054 -1.646 0.058 0.064 RESID 224 (M): 0.903 ----- -0.639 -1.223 1.316 -0.078 RESID 225 (E): 1.664 0.350 ----- -3.045 0.516 0.271 RESID 226 (K): 2.478 0.237 -2.161 -1.832 0.960 0.901 RESID 227 (L): 1.811 0.383 -0.460 -2.179 1.088 0.142 RESID 228 (E): 3.195 0.207 -0.735 -1.607 1.288 -0.068 RESID 229 (Q): 0.574 0.242 ----- -1.627 0.692 0.474 RESID 230 (D): -2.352 0.046 ----- -1.105 ----- -0.024 RESID 231 (L): ----- 0.351 ----- 0.575 0.562 -0.279 RESID 232 (V): -1.267 -0.382 1.483 0.646 -0.155 -0.048 RESID 233 (S): 1.946 -0.120 ----- -4.652 -0.331 0.202 RESID 234 (R): -0.611 0.069 1.097 0.230 0.470 -0.150 RESID 235 (V): 2.041 0.076 0.166 1.412 0.753 0.601 RESID 236 (T): -0.139 -0.163 -1.815 0.763 -0.427 -0.137 RESID 237 (E): -0.815 -0.029 -0.347 0.205 -0.216 -0.258 RESID 238 (C): -2.247 -0.443 -0.506 -0.968 -1.646 -1.009 RESID 239 (L): 2.739 -0.215 -1.461 1.487 0.227 0.152 RESID 240 (T): -9.721 -0.067 0.483 0.169 0.415 0.189 RESID 241 (T): -0.592 0.127 -0.228 0.842 1.122 0.103 RESID 242 (V): 0.845 -0.129 -1.351 0.285 -1.778 0.376 RESID 243 (K): 1.993 -0.066 1.144 -0.325 0.180 -0.376 RESID 244 (S): 4.898 -0.408 ----- 3.165 -0.277 1.003 RESID 245 (V): 3.371 -0.384 0.825 2.118 -2.967 0.274 RESID 246 (N): -0.590 0.276 1.636 -1.222 0.315 0.197 RESID 247 (K): -1.885 -0.142 0.608 0.287 -0.272 0.020 RESID 248 (T): 6.967 -0.267 ----- 0.702 0.003 -0.211 RESID 249 (D): 2.818 -0.037 0.586 -0.606 0.545 0.543 RESID 250 (S): -1.694 -0.115 ----- 1.452 6.161 -0.015 RESID 251 (Q): 0.988 -0.152 0.731 0.763 -0.464 -0.599 RESID 252 (T): -0.368 0.014 ----- -0.125 -0.319 0.840 RESID 253 (L): 4.125 -0.006 -0.150 2.018 1.474 1.080 RESID 254 (L): -0.147 0.223 ----- 0.036 -0.607 0.512 RESID 255 (T): -0.232 0.068 -0.706 -0.441 0.069 0.302 RESID 256 (T): 2.152 -0.089 -0.707 1.494 0.215 0.194 RESID 257 (F): 1.702 -0.170 ----- 1.892 0.281 0.481 RESID 258 (G): -1.101 ----- -1.495 0.881 ----- 0.454 RESID 259 (S): -1.941 -0.122 0.137 -0.152 1.880 -0.186 RESID 260 (L): 1.042 -0.382 ----- 0.387 -1.679 1.695 RESID 261 (E): -0.109 -0.474 -1.263 0.841 1.579 -0.568 RESID 262 (Q): -0.616 0.081 0.187 0.395 1.055 0.033 RESID 263 (L): 1.598 -0.719 -0.814 0.578 0.006 0.209 RESID 264 (I): -1.906 -0.458 ----- 1.825 0.517 0.303 RESID 265 (A): -2.281 -0.062 0.687 0.346 0.035 -0.458 RESID 266 (A): 1.044 -0.210 1.671 1.657 0.008 -0.144 RESID 267 (S): 0.114 -0.396 ----- -0.320 0.722 0.283 RESID 268 (R): -0.934 -0.422 0.537 -0.066 0.122 -0.079 RESID 269 (E): 0.699 -0.165 -0.242 0.550 0.446 -0.555 RESID 270 (D): -1.172 -0.155 1.351 -0.073 -0.147 0.507 RESID 271 (L): -0.479 -0.262 -0.201 0.789 0.406 -0.271 RESID 272 (A): -1.545 -0.478 0.011 0.584 -1.609 -0.296 RESID 273 (L): -1.848 0.017 1.263 -0.621 -0.004 -0.011 RESID 274 (C): 2.263 0.435 -0.074 0.017 -1.148 0.131 RESID 275 (P): ----- -0.040 0.113 0.538 0.520 ----- RESID 276 (G): -1.195 ----- -0.222 -0.630 ----- -0.009 RESID 277 (L): 3.332 -0.132 0.723 0.887 -1.725 0.210 RESID 278 (G): 0.989 ----- -0.201 -0.500 ----- 0.458 RESID 279 (P): ----- -0.195 ----- 1.091 -0.657 ----- RESID 280 (Q): ----- 0.104 ----- 0.174 0.339 ----- RESID 281 (K): 0.830 -0.210 -0.239 0.749 2.281 0.638 RESID 282 (A): -4.378 -0.140 -0.896 0.200 0.527 0.133 RESID 283 (R): -1.576 -0.181 -1.717 1.207 0.043 0.048 RESID 284 (R): -2.191 0.024 0.477 1.003 0.905 -0.496 RESID 285 (L): -1.340 0.208 -2.415 -0.487 0.370 -0.212 RESID 286 (F): -0.898 -0.271 1.746 1.530 0.197 0.147 RESID 287 (D): -0.306 0.271 0.484 -0.297 -1.592 0.579 RESID 288 (V): 6.447 -0.196 -1.767 1.349 -0.853 -0.177 RESID 289 (L): -3.212 -0.446 -2.622 -1.203 -0.433 -0.545 RESID 290 (H): -3.563 -0.048 -0.081 0.428 -0.696 -0.085 RESID 291 (E): 5.357 -0.105 -2.250 2.103 -0.038 1.166 RESID 292 (P): ----- 0.548 ----- -0.393 -0.570 ----- RESID 293 (F): -3.552 0.187 0.952 1.034 1.839 -0.368 RESID 294 (L): -1.062 0.254 -0.768 -0.463 1.043 0.448 RESID 295 (K): 5.278 0.179 1.421 -1.098 1.606 0.368 RESID 296 (V): -0.454 0.042 0.098 -0.193 0.901 0.447 RESID 297 (P): ----- -0.226 0.780 1.362 -1.043 ----- RESID 298 (G): 5.989 ----- 1.311 0.375 ----- 0.185 RESID 299 (G): 2.299 ----- 1.485 0.423 ----- 1.089 RESID 300 (L): -1.997 -0.280 0.923 0.648 -1.241 -0.322 RESID 301 (E): 2.520 -0.097 0.767 -0.282 -0.036 0.023 RESID 302 (H): 4.442 -0.432 1.129 2.313 -0.670 1.093 DATA CS_STAT_INFO N RMS: 2.768 ppm Count: 84 Average Difference: -0.408 +/- 2.754 ppm DATA CS_STAT_INFO HA RMS: 0.258 ppm Count: 94 Average Difference: 0.032 +/- 0.258 ppm DATA CS_STAT_INFO C RMS: 1.076 ppm Count: 73 Average Difference: 0.088 +/- 1.080 ppm DATA CS_STAT_INFO CA RMS: 1.249 ppm Count: 90 Average Difference: -0.128 +/- 1.250 ppm DATA CS_STAT_INFO CB RMS: 1.182 ppm Count: 84 Average Difference: -0.149 +/- 1.179 ppm DATA CS_STAT_INFO HN RMS: 0.486 ppm Count: 85 Average Difference: -0.155 +/- 0.464 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 213 (I): N 123.936 123.936 124.306 -0.370 RESID 213 (I): HA 4.174 4.174 4.384 -0.210 RESID 213 (I): C 175.933 175.933 176.388 -0.455 RESID 213 (I): CA 60.955 60.955 60.842 0.113 RESID 213 (I): CB 38.605 38.605 38.932 -0.327 RESID 213 (I): H 8.501 8.501 8.288 0.213 RESID 214 (R): N 126.456 126.456 125.544 0.912 RESID 214 (R): HA 4.421 4.421 4.324 0.097 RESID 214 (R): C 175.884 175.884 176.130 -0.246 RESID 214 (R): CA 55.888 55.888 56.401 -0.513 RESID 214 (R): CB 30.889 30.889 30.905 -0.016 RESID 214 (R): H 8.578 8.578 8.521 0.057 RESID 215 (R): N 123.448 123.448 121.399 2.049 RESID 215 (R): HA 4.314 4.314 4.300 0.014 RESID 215 (R): C 175.825 175.825 176.176 -0.351 RESID 215 (R): CA 55.983 55.983 55.949 0.034 RESID 215 (R): CB 30.933 30.933 29.418 1.515 RESID 215 (R): H 8.566 8.566 7.938 0.628 RESID 216 (R): N 122.366 122.366 124.728 -2.362 RESID 216 (R): HA 4.373 4.373 4.581 -0.208 RESID 216 (R): C 175.759 175.759 175.194 0.565 RESID 216 (R): CA 55.992 55.992 55.712 0.280 RESID 216 (R): CB 30.981 30.981 31.363 -0.382 RESID 216 (R): H 8.487 8.487 8.443 0.044 RESID 217 (Y): N 121.206 121.206 126.848 -5.642 RESID 217 (Y): HA 4.625 4.625 4.522 0.103 RESID 217 (Y): C 175.276 175.276 175.865 -0.589 RESID 217 (Y): CA 57.594 57.594 59.497 -1.903 RESID 217 (Y): CB 39.016 39.016 38.838 0.178 RESID 217 (Y): H 8.400 8.400 8.857 -0.457 RESID 218 (N): N 120.537 120.537 119.917 0.620 RESID 218 (N): HA 4.754 4.754 4.738 0.016 RESID 218 (N): C 175.283 175.283 175.594 -0.311 RESID 218 (N): CA 52.790 52.790 53.262 -0.472 RESID 218 (N): CB 38.963 38.963 36.769 2.194 RESID 218 (N): H 8.596 8.596 8.666 -0.070 RESID 219 (M): N 121.169 121.169 119.859 1.310 RESID 219 (M): HA 4.340 4.340 4.469 -0.129 RESID 219 (M): C 176.606 176.606 176.845 -0.239 RESID 219 (M): CA 56.627 56.627 58.002 -1.375 RESID 219 (M): CB 32.148 32.148 32.225 -0.077 RESID 219 (M): H 8.497 8.497 7.929 0.568 RESID 220 (A): N 122.833 122.833 123.641 -0.808 RESID 220 (A): HA 4.238 4.238 4.030 0.208 RESID 220 (A): C 178.397 178.397 178.975 -0.578 RESID 220 (A): CA 53.666 53.666 54.875 -1.209 RESID 220 (A): CB 18.820 18.820 17.876 0.944 RESID 220 (A): H 8.360 8.360 8.289 0.071 RESID 221 (D): N 118.716 118.716 119.069 -0.353 RESID 221 (D): HA 4.539 4.539 4.408 0.131 RESID 221 (D): C 177.103 177.103 178.289 -1.186 RESID 221 (D): CA 55.298 55.298 57.083 -1.785 RESID 221 (D): CB 40.841 40.841 40.576 0.265 RESID 221 (D): H 8.148 8.148 8.373 -0.225 RESID 222 (L): N 121.512 121.512 120.103 1.409 RESID 222 (L): HA 4.274 4.274 4.036 0.238 RESID 222 (L): C 178.323 178.323 178.907 -0.584 RESID 222 (L): CA 56.407 56.407 57.532 -1.125 RESID 222 (L): CB 41.914 41.914 41.947 -0.032 RESID 222 (L): H 8.061 8.061 7.197 0.864 RESID 223 (L): N 120.847 120.847 120.365 0.482 RESID 223 (L): HA 4.289 4.289 3.896 0.393 RESID 223 (L): C 178.216 178.216 178.687 -0.471 RESID 223 (L): CA 56.268 56.268 58.183 -1.915 RESID 223 (L): CB 41.785 41.785 41.735 0.050 RESID 223 (L): H 8.125 8.125 8.350 -0.225 RESID 224 (M): N 119.639 119.639 116.949 2.690 RESID 224 (M): C 177.185 177.185 178.758 -1.573 RESID 224 (M): CA 56.521 56.521 58.618 -2.097 RESID 224 (M): CB 33.235 33.235 31.634 1.601 RESID 224 (M): H 8.120 8.120 8.524 -0.404 RESID 225 (E): N 121.352 121.352 120.003 1.349 RESID 225 (E): HA 4.258 4.258 3.944 0.314 RESID 225 (E): CA 57.389 57.389 59.449 -2.060 RESID 225 (E): CB 29.980 29.980 29.669 0.310 RESID 225 (E): H 8.439 8.439 7.751 0.688 RESID 226 (K): N 121.603 121.603 118.724 2.879 RESID 226 (K): HA 4.339 4.339 4.139 0.200 RESID 226 (K): C 176.938 176.938 179.314 -2.376 RESID 226 (K): CA 57.020 57.020 57.853 -0.833 RESID 226 (K): CB 32.695 32.695 32.161 0.534 RESID 226 (K): H 8.296 8.296 7.977 0.319 RESID 227 (L): N 122.519 122.519 121.507 1.012 RESID 227 (L): HA 4.341 4.341 4.030 0.311 RESID 227 (L): C 178.318 178.318 178.067 0.251 RESID 227 (L): CA 56.151 56.151 57.920 -1.769 RESID 227 (L): CB 42.171 42.171 41.769 0.402 RESID 227 (L): H 8.272 8.272 8.590 -0.318 RESID 228 (E): N 120.802 120.802 119.266 1.536 RESID 228 (E): HA 4.078 4.078 3.823 0.255 RESID 228 (E): C 178.315 178.315 178.601 -0.286 RESID 228 (E): CA 57.718 57.718 60.058 -2.340 RESID 228 (E): CB 30.110 30.110 29.345 0.765 RESID 228 (E): H 8.341 8.341 7.845 0.496 RESID 229 (Q): N 120.935 120.935 117.466 3.469 RESID 229 (Q): HA 4.265 4.265 3.991 0.274 RESID 229 (Q): CA 57.280 57.280 58.611 -1.331 RESID 229 (Q): CB 29.470 29.470 28.056 1.414 RESID 229 (Q): H 8.516 8.516 7.671 0.845 RESID 230 (D): N 118.703 118.703 120.892 -2.189 RESID 230 (D): HA 4.606 4.606 4.654 -0.048 RESID 230 (D): CA 55.923 55.923 56.261 -0.338 RESID 230 (D): H 8.194 8.194 7.680 0.514 RESID 231 (L): HA 4.318 4.318 3.936 0.382 RESID 231 (L): CA 58.827 58.827 58.160 0.667 RESID 231 (L): CB 42.389 42.389 41.941 0.448 RESID 231 (L): H 8.306 8.306 8.412 -0.106 RESID 232 (V): N 117.552 117.552 117.977 -0.425 RESID 232 (V): HA 3.288 3.288 3.685 -0.397 RESID 232 (V): C 179.588 179.588 177.473 2.115 RESID 232 (V): CA 66.798 66.798 66.022 0.776 RESID 232 (V): CB 31.123 31.123 31.934 -0.812 RESID 232 (V): H 8.179 8.179 8.579 -0.400 RESID 233 (S): N 118.690 118.690 117.201 1.489 RESID 233 (S): HA 4.062 4.062 4.140 -0.078 RESID 233 (S): CA 57.294 57.294 62.297 -5.003 RESID 233 (S): CB 62.341 62.341 62.720 -0.379 RESID 233 (S): H 8.404 8.404 7.881 0.523 RESID 234 (R): N 121.871 121.871 121.776 0.095 RESID 234 (R): HA 4.305 4.305 4.147 0.158 RESID 234 (R): C 179.906 179.906 178.537 1.369 RESID 234 (R): CA 58.256 58.256 58.064 0.192 RESID 234 (R): CB 29.983 29.983 29.186 0.797 RESID 234 (R): H 8.311 8.311 8.263 0.048 RESID 235 (V): N 122.011 122.011 119.917 2.094 RESID 235 (V): HA 3.836 3.836 3.803 0.033 RESID 235 (V): C 178.328 178.328 177.747 0.581 RESID 235 (V): CA 67.740 67.740 66.351 1.389 RESID 235 (V): CB 31.402 31.402 31.311 0.091 RESID 235 (V): H 9.125 9.125 7.918 1.207 RESID 236 (T): N 117.768 117.768 116.851 0.917 RESID 236 (T): HA 3.885 3.885 3.984 -0.099 RESID 236 (T): C 175.954 175.954 176.998 -1.044 RESID 236 (T): CA 67.753 67.753 67.694 0.059 RESID 236 (T): CB 68.266 68.266 68.418 -0.152 RESID 236 (T): H 8.283 8.283 8.207 0.075 RESID 237 (E): N 121.497 121.497 121.714 -0.217 RESID 237 (E): HA 3.926 3.926 3.997 -0.071 RESID 237 (E): C 178.530 178.530 178.632 -0.102 RESID 237 (E): CA 59.641 59.641 59.500 0.141 RESID 237 (E): CB 29.328 29.328 29.045 0.283 RESID 237 (E): H 8.063 8.063 8.021 0.042 RESID 238 (C): N 115.392 115.392 118.087 -2.695 RESID 238 (C): HA 3.668 3.668 4.144 -0.476 RESID 238 (C): C 176.940 176.940 177.403 -0.463 RESID 238 (C): CA 63.692 63.692 64.354 -0.662 RESID 238 (C): CB 25.734 25.734 27.021 -1.288 RESID 238 (C): H 7.445 7.445 8.572 -1.127 RESID 239 (L): N 120.825 120.825 118.991 1.834 RESID 239 (L): HA 4.031 4.031 4.169 -0.138 RESID 239 (L): C 177.743 177.743 179.465 -1.722 RESID 239 (L): CA 58.748 58.748 57.850 0.898 RESID 239 (L): CB 41.639 41.639 40.970 0.669 RESID 239 (L): H 8.436 8.436 8.110 0.326 RESID 240 (T): N 103.045 103.045 113.839 -10.794 RESID 240 (T): HA 4.392 4.392 4.358 0.034 RESID 240 (T): C 176.271 176.271 176.054 0.217 RESID 240 (T): CA 63.086 63.086 65.689 -2.603 RESID 240 (T): CB 68.947 68.947 68.570 0.377 RESID 240 (T): H 8.104 8.104 7.728 0.376 RESID 241 (T): N 112.096 112.096 113.741 -1.645 RESID 241 (T): HA 4.280 4.280 4.102 0.178 RESID 241 (T): C 175.165 175.165 174.825 0.340 RESID 241 (T): CA 64.388 64.388 63.835 0.553 RESID 241 (T): CB 70.189 70.189 68.796 1.393 RESID 241 (T): H 7.548 7.548 7.607 -0.059 RESID 242 (V): N 124.601 124.601 124.498 0.103 RESID 242 (V): HA 3.975 3.975 4.072 -0.097 RESID 242 (V): C 175.733 175.733 176.720 -0.987 RESID 242 (V): CA 62.642 62.642 62.521 0.121 RESID 242 (V): CB 30.538 30.538 32.018 -1.480 RESID 242 (V): H 7.697 7.697 7.352 0.345 RESID 243 (K): N 128.545 128.545 129.167 -0.622 RESID 243 (K): HA 4.035 4.035 3.944 0.091 RESID 243 (K): C 177.865 177.865 177.212 0.653 RESID 243 (K): CA 58.658 58.658 59.380 -0.722 RESID 243 (K): CB 32.251 32.251 32.388 -0.137 RESID 243 (K): H 8.505 8.505 8.872 -0.367 RESID 244 (S): N 119.187 119.187 111.879 7.308 RESID 244 (S): HA 4.128 4.128 4.434 -0.306 RESID 244 (S): CA 61.614 61.614 58.532 3.082 RESID 244 (S): CB 63.744 63.744 63.430 0.314 RESID 244 (S): H 8.803 8.803 8.044 0.759 RESID 245 (V): N 126.055 126.055 122.127 3.928 RESID 245 (V): HA 4.293 4.293 4.060 0.233 RESID 245 (V): C 175.540 175.540 174.558 0.982 RESID 245 (V): CA 63.466 63.466 61.900 1.566 RESID 245 (V): CB 30.417 30.417 32.725 -2.308 RESID 245 (V): H 8.309 8.309 7.712 0.597 RESID 246 (N): N 126.742 126.742 125.854 0.888 RESID 246 (N): HA 5.160 5.160 4.960 0.200 RESID 246 (N): C 177.384 177.384 176.030 1.354 RESID 246 (N): CA 51.109 51.109 51.020 0.089 RESID 246 (N): CB 40.766 40.766 41.628 -0.862 RESID 246 (N): H 9.199 9.199 8.971 0.228 RESID 247 (K): N 118.492 118.492 120.733 -2.241 RESID 247 (K): HA 3.895 3.895 4.072 -0.177 RESID 247 (K): C 178.943 178.943 178.167 0.776 RESID 247 (K): CA 60.542 60.542 60.018 0.524 RESID 247 (K): CB 32.102 32.102 32.358 -0.256 RESID 247 (K): H 8.651 8.651 8.606 0.045 RESID 248 (T): N 119.277 119.277 112.496 6.781 RESID 248 (T): HA 4.039 4.039 4.375 -0.336 RESID 248 (T): CA 66.538 66.538 64.740 1.798 RESID 248 (T): CB 68.148 68.148 68.359 -0.211 RESID 248 (T): H 8.176 8.176 8.143 0.033 RESID 249 (D): N 124.062 124.062 122.316 1.746 RESID 249 (D): HA 4.353 4.353 4.437 -0.084 RESID 249 (D): C 178.531 178.531 178.420 0.111 RESID 249 (D): CA 57.049 57.049 58.178 -1.129 RESID 249 (D): CB 41.278 41.278 40.730 0.548 RESID 249 (D): H 8.638 8.638 7.612 1.026 RESID 250 (S): N 113.611 113.611 116.177 -2.566 RESID 250 (S): HA 3.980 3.980 4.063 -0.083 RESID 250 (S): CA 62.812 62.812 62.215 0.597 RESID 250 (S): CB 69.373 69.373 63.225 6.148 RESID 250 (S): H 8.257 8.257 8.423 -0.166 RESID 251 (Q): N 120.288 120.288 119.501 0.787 RESID 251 (Q): HA 3.950 3.950 4.052 -0.102 RESID 251 (Q): C 178.815 178.815 177.909 0.906 RESID 251 (Q): CA 59.334 59.334 58.898 0.436 RESID 251 (Q): CB 27.866 27.866 28.160 -0.294 RESID 251 (Q): H 7.813 7.813 8.249 -0.436 RESID 252 (T): N 117.484 117.484 117.491 -0.007 RESID 252 (T): HA 4.030 4.030 4.008 0.022 RESID 252 (T): CA 66.031 66.031 66.022 0.009 RESID 252 (T): CB 68.304 68.304 68.515 -0.211 RESID 252 (T): H 8.338 8.338 7.253 1.085 RESID 253 (L): N 125.619 125.619 121.984 3.635 RESID 253 (L): HA 4.115 4.115 4.009 0.106 RESID 253 (L): C 178.697 178.697 178.560 0.137 RESID 253 (L): CA 58.994 58.994 57.870 1.124 RESID 253 (L): CB 42.185 42.185 41.441 0.744 RESID 253 (L): H 8.713 8.713 7.858 0.855 RESID 254 (L): N 118.472 118.472 119.246 -0.774 RESID 254 (L): HA 4.304 4.304 4.016 0.288 RESID 254 (L): CA 57.430 57.430 58.101 -0.671 RESID 254 (L): CB 41.043 41.043 41.797 -0.754 RESID 254 (L): H 8.357 8.357 8.280 0.077 RESID 255 (T): N 111.266 111.266 111.813 -0.547 RESID 255 (T): HA 4.181 4.181 4.095 0.086 RESID 255 (T): C 175.525 175.525 175.820 -0.295 RESID 255 (T): CA 64.715 64.715 65.336 -0.621 RESID 255 (T): CB 68.863 68.863 68.778 0.085 RESID 255 (T): H 7.962 7.962 7.847 0.115 RESID 256 (T): N 117.728 117.728 115.027 2.701 RESID 256 (T): HA 3.929 3.929 4.080 -0.151 RESID 256 (T): C 174.296 174.296 175.360 -1.064 RESID 256 (T): CA 66.052 66.052 64.407 1.645 RESID 256 (T): CB 69.328 69.328 69.092 0.236 RESID 256 (T): H 7.800 7.800 7.456 0.344 RESID 257 (F): N 118.198 118.198 116.548 1.650 RESID 257 (F): HA 4.626 4.626 4.797 -0.171 RESID 257 (F): CA 59.201 59.201 57.059 2.142 RESID 257 (F): CB 40.514 40.514 40.144 0.370 RESID 257 (F): H 8.217 8.217 7.805 0.412 RESID 258 (G): N 107.174 107.174 108.328 -1.154 RESID 258 (G): C 172.689 172.689 173.915 -1.226 RESID 258 (G): CA 47.182 47.182 46.059 1.123 RESID 258 (G): H 8.279 8.279 7.849 0.430 RESID 259 (S): N 110.957 110.957 113.341 -2.384 RESID 259 (S): HA 4.604 4.604 4.653 -0.049 RESID 259 (S): C 174.484 174.484 174.266 0.218 RESID 259 (S): CA 55.946 55.946 56.521 -0.575 RESID 259 (S): CB 66.156 66.156 65.404 0.752 RESID 259 (S): H 7.560 7.560 7.542 0.018 RESID 260 (L): N 124.466 124.466 126.664 -2.198 RESID 260 (L): HA 4.164 4.164 4.285 -0.121 RESID 260 (L): CA 57.763 57.763 57.524 0.239 RESID 260 (L): CB 40.402 40.402 42.357 -1.955 RESID 260 (L): H 10.469 10.469 8.803 1.666 RESID 261 (E): N 118.605 118.605 118.702 -0.097 RESID 261 (E): HA 3.449 3.449 3.842 -0.393 RESID 261 (E): C 177.548 177.548 178.492 -0.944 RESID 261 (E): CA 60.038 60.038 59.870 0.168 RESID 261 (E): CB 29.792 29.792 29.159 0.633 RESID 261 (E): H 8.022 8.022 8.450 -0.428 RESID 262 (Q): N 117.616 117.616 117.282 0.334 RESID 262 (Q): HA 4.102 4.102 4.013 0.089 RESID 262 (Q): C 178.041 178.041 177.736 0.305 RESID 262 (Q): CA 58.323 58.323 57.858 0.465 RESID 262 (Q): CB 29.370 29.370 28.313 1.057 RESID 262 (Q): H 7.821 7.821 8.094 -0.273 RESID 263 (L): N 122.354 122.354 120.689 1.665 RESID 263 (L): HA 3.234 3.234 4.079 -0.845 RESID 263 (L): C 177.994 177.994 179.011 -1.017 RESID 263 (L): CA 58.293 58.293 58.165 0.128 RESID 263 (L): CB 42.457 42.457 42.594 -0.137 RESID 263 (L): H 7.695 7.695 7.567 0.128 RESID 264 (I): N 117.795 117.795 119.998 -2.203 RESID 264 (I): HA 3.325 3.325 3.852 -0.527 RESID 264 (I): CA 64.763 64.763 62.844 1.919 RESID 264 (I): CB 38.056 38.056 37.639 0.417 RESID 264 (I): H 8.336 8.336 8.348 -0.012 RESID 265 (A): N 117.638 117.638 120.186 -2.548 RESID 265 (A): HA 4.237 4.237 4.311 -0.074 RESID 265 (A): C 177.359 177.359 176.801 0.558 RESID 265 (A): CA 52.409 52.409 52.281 0.128 RESID 265 (A): CB 19.047 19.047 19.067 -0.020 RESID 265 (A): H 7.208 7.208 7.819 -0.611 RESID 266 (A): N 122.167 122.167 120.939 1.228 RESID 266 (A): HA 4.370 4.370 4.352 0.018 RESID 266 (A): C 177.988 177.988 176.454 1.534 RESID 266 (A): CA 52.459 52.459 51.059 1.401 RESID 266 (A): CB 19.779 19.779 20.035 -0.256 RESID 266 (A): H 7.123 7.123 7.247 -0.124 RESID 267 (S): N 118.003 118.003 117.234 0.769 RESID 267 (S): HA 4.584 4.584 4.819 -0.235 RESID 267 (S): CA 56.929 56.929 56.969 -0.040 RESID 267 (S): CB 65.366 65.366 64.559 0.807 RESID 267 (S): H 9.146 9.146 9.006 0.140 RESID 268 (R): N 121.004 121.004 122.101 -1.097 RESID 268 (R): HA 3.498 3.498 3.973 -0.475 RESID 268 (R): C 178.710 178.710 178.646 0.064 RESID 268 (R): CA 60.221 60.221 60.016 0.205 RESID 268 (R): CB 29.435 29.435 29.890 -0.456 RESID 268 (R): H 8.466 8.466 8.541 -0.075 RESID 269 (E): N 117.760 117.760 119.615 -1.855 RESID 269 (E): HA 3.887 3.887 4.087 -0.200 RESID 269 (E): C 178.429 178.429 178.357 0.072 RESID 269 (E): CA 59.913 59.913 59.391 0.522 RESID 269 (E): CB 28.920 28.920 29.150 -0.230 RESID 269 (E): H 8.391 8.391 8.655 -0.264 RESID 270 (D): N 119.993 119.993 119.776 0.217 RESID 270 (D): HA 4.435 4.435 4.514 -0.079 RESID 270 (D): C 180.203 180.203 178.867 1.336 RESID 270 (D): CA 56.936 56.936 57.211 -0.275 RESID 270 (D): CB 40.768 40.768 40.422 0.346 RESID 270 (D): H 8.030 8.030 8.153 -0.123 RESID 271 (L): N 119.376 119.376 119.401 -0.025 RESID 271 (L): HA 4.188 4.188 4.465 -0.277 RESID 271 (L): C 178.277 178.277 179.518 -1.241 RESID 271 (L): CA 58.252 58.252 57.472 0.780 RESID 271 (L): CB 42.541 42.541 41.938 0.603 RESID 271 (L): H 8.100 8.100 8.683 -0.583 RESID 272 (A): N 117.966 117.966 121.126 -3.160 RESID 272 (A): HA 3.861 3.861 4.517 -0.656 RESID 272 (A): C 178.564 178.564 178.710 -0.146 RESID 272 (A): CA 53.953 53.953 53.433 0.520 RESID 272 (A): CB 17.955 17.955 18.748 -0.793 RESID 272 (A): H 7.845 7.845 7.602 0.243 RESID 273 (L): N 117.170 117.170 119.357 -2.187 RESID 273 (L): HA 4.276 4.276 4.276 -0.000 RESID 273 (L): C 177.959 177.959 176.491 1.468 RESID 273 (L): CA 54.983 54.983 55.991 -1.008 RESID 273 (L): CB 42.333 42.333 42.513 -0.180 RESID 273 (L): H 7.423 7.423 7.460 -0.037 RESID 274 (C): N 122.698 122.698 119.625 3.073 RESID 274 (C): HA 4.543 4.543 4.136 0.407 RESID 274 (C): C 173.427 173.427 173.187 0.240 RESID 274 (C): CA 58.375 58.375 59.447 -1.072 RESID 274 (C): CB 26.976 26.976 27.017 -0.041 RESID 274 (C): H 7.713 7.713 7.613 0.100 RESID 275 (P): HA 4.273 4.273 4.273 -0.000 RESID 275 (P): C 177.271 177.271 177.469 -0.198 RESID 275 (P): CA 64.514 64.514 63.841 0.673 RESID 275 (P): CB 31.767 31.767 31.210 0.557 RESID 276 (G): N 111.211 111.211 112.315 -1.104 RESID 276 (G): C 174.184 174.184 174.318 -0.134 RESID 276 (G): CA 45.670 45.670 46.151 -0.482 RESID 276 (G): H 8.757 8.757 8.714 0.043 RESID 277 (L): N 123.822 123.822 120.383 3.439 RESID 277 (L): HA 4.392 4.392 4.533 -0.141 RESID 277 (L): C 177.650 177.650 175.635 2.015 RESID 277 (L): CA 56.240 56.240 55.422 0.818 RESID 277 (L): CB 42.026 42.026 43.759 -1.733 RESID 277 (L): H 7.757 7.757 7.629 0.128 RESID 278 (G): N 107.079 107.079 103.721 3.358 RESID 278 (G): C 172.133 172.133 172.239 -0.106 RESID 278 (G): CA 44.655 44.655 45.148 -0.493 RESID 278 (G): H 8.349 8.349 7.943 0.406 RESID 279 (P): HA 4.234 4.234 4.402 -0.168 RESID 279 (P): CA 65.293 65.293 64.343 0.950 RESID 279 (P): CB 31.886 31.886 32.548 -0.662 RESID 280 (Q): HA 4.248 4.248 4.136 0.112 RESID 280 (Q): CA 59.258 59.258 58.971 0.287 RESID 280 (Q): CB 28.178 28.178 27.693 0.485 RESID 281 (K): N 120.656 120.656 119.591 1.065 RESID 281 (K): HA 3.844 3.844 4.097 -0.253 RESID 281 (K): C 178.247 178.247 178.671 -0.424 RESID 281 (K): CA 60.208 60.208 59.468 0.740 RESID 281 (K): CB 33.451 33.451 31.210 2.241 RESID 281 (K): H 8.643 8.643 8.079 0.564 RESID 282 (A): N 117.707 117.707 121.998 -4.291 RESID 282 (A): HA 3.869 3.869 4.000 -0.131 RESID 282 (A): C 178.746 178.746 179.405 -0.659 RESID 282 (A): CA 55.582 55.582 55.299 0.283 RESID 282 (A): CB 18.835 18.835 18.318 0.517 RESID 282 (A): H 7.757 7.757 7.692 0.065 RESID 283 (R): N 116.840 116.840 118.409 -1.569 RESID 283 (R): HA 3.882 3.882 4.083 -0.201 RESID 283 (R): C 177.481 177.481 179.219 -1.738 RESID 283 (R): CA 59.800 59.800 58.374 1.426 RESID 283 (R): CB 29.546 29.546 29.404 0.142 RESID 283 (R): H 7.676 7.676 7.626 0.050 RESID 284 (R): N 117.269 117.269 119.517 -2.248 RESID 284 (R): HA 4.189 4.189 4.176 0.013 RESID 284 (R): C 179.412 179.412 178.869 0.543 RESID 284 (R): CA 59.349 59.349 58.145 1.204 RESID 284 (R): CB 30.477 30.477 29.547 0.930 RESID 284 (R): H 7.763 7.763 8.058 -0.295 RESID 285 (L): N 119.222 119.222 120.783 -1.561 RESID 285 (L): HA 4.169 4.169 3.979 0.190 RESID 285 (L): C 176.666 176.666 179.079 -2.413 RESID 285 (L): CA 57.716 57.716 58.368 -0.652 RESID 285 (L): CB 42.185 42.185 41.861 0.324 RESID 285 (L): H 8.380 8.380 8.562 -0.182 RESID 286 (F): N 118.854 118.854 119.220 -0.366 RESID 286 (F): HA 3.850 3.850 4.120 -0.270 RESID 286 (F): C 179.210 179.210 177.400 1.810 RESID 286 (F): CA 63.079 63.079 61.361 1.718 RESID 286 (F): CB 39.430 39.430 39.228 0.202 RESID 286 (F): H 8.647 8.647 8.262 0.385 RESID 287 (D): N 119.341 119.341 119.685 -0.344 RESID 287 (D): HA 4.611 4.611 4.324 0.287 RESID 287 (D): C 178.829 178.829 178.119 0.710 RESID 287 (D): CA 57.648 57.648 57.990 -0.342 RESID 287 (D): CB 39.437 39.437 41.065 -1.628 RESID 287 (D): H 8.803 8.803 7.928 0.875 RESID 288 (V): N 121.334 121.334 116.378 4.956 RESID 288 (V): HA 3.596 3.596 3.883 -0.287 RESID 288 (V): C 175.922 175.922 177.506 -1.584 RESID 288 (V): CA 67.133 67.133 65.626 1.507 RESID 288 (V): CB 30.952 30.952 31.774 -0.822 RESID 288 (V): H 7.898 7.898 7.979 -0.081 RESID 289 (L): N 113.845 113.845 116.926 -3.081 RESID 289 (L): HA 3.580 3.580 4.033 -0.453 RESID 289 (L): C 175.067 175.067 177.898 -2.831 RESID 289 (L): CA 55.429 55.429 56.761 -1.332 RESID 289 (L): CB 41.670 41.670 41.821 -0.151 RESID 289 (L): H 7.133 7.133 7.693 -0.560 RESID 290 (H): N 110.324 110.324 113.954 -3.630 RESID 290 (H): HA 4.445 4.445 4.480 -0.035 RESID 290 (H): C 175.218 175.218 175.402 -0.184 RESID 290 (H): CA 56.054 56.054 55.594 0.459 RESID 290 (H): CB 30.283 30.283 31.026 -0.742 RESID 290 (H): H 7.344 7.344 7.413 -0.069 RESID 291 (E): N 126.466 126.466 121.061 5.405 RESID 291 (E): HA 4.442 4.442 4.565 -0.123 RESID 291 (E): C 172.740 172.740 174.960 -2.220 RESID 291 (E): CA 55.506 55.506 53.659 1.847 RESID 291 (E): CB 29.627 29.627 29.824 -0.197 RESID 291 (E): H 8.896 8.896 7.781 1.115 RESID 292 (P): HA 4.709 4.709 4.160 0.549 RESID 292 (P): CA 61.807 61.807 62.215 -0.408 RESID 292 (P): CB 31.722 31.722 32.284 -0.562 RESID 293 (F): N 117.379 117.379 120.649 -3.270 RESID 293 (F): HA 4.544 4.544 4.333 0.211 RESID 293 (F): C 177.464 177.464 176.562 0.902 RESID 293 (F): CA 61.451 61.451 60.455 0.996 RESID 293 (F): CB 40.333 40.333 38.501 1.832 RESID 293 (F): H 7.937 7.937 8.213 -0.276 RESID 294 (L): N 116.675 116.675 117.228 -0.553 RESID 294 (L): HA 4.732 4.732 4.505 0.227 RESID 294 (L): C 176.724 176.724 177.573 -0.849 RESID 294 (L): CA 54.095 54.095 54.620 -0.525 RESID 294 (L): CB 42.219 42.219 41.205 1.014 RESID 294 (L): H 8.218 8.218 7.755 0.463 RESID 295 (K): N 121.803 121.803 117.011 4.792 RESID 295 (K): HA 4.162 4.162 3.946 0.216 RESID 295 (K): C 176.701 176.701 175.322 1.379 RESID 295 (K): CA 57.369 57.369 58.730 -1.361 RESID 295 (K): CB 33.199 33.199 31.522 1.677 RESID 295 (K): H 8.133 8.133 8.006 0.127 RESID 296 (V): N 122.162 122.162 122.969 -0.807 RESID 296 (V): HA 4.446 4.446 4.299 0.147 RESID 296 (V): C 174.315 174.315 174.308 0.007 RESID 296 (V): CA 59.430 59.430 59.977 -0.547 RESID 296 (V): CB 32.830 32.830 32.085 0.745 RESID 296 (V): H 8.307 8.307 8.000 0.307 RESID 297 (P): HA 4.433 4.433 4.647 -0.214 RESID 297 (P): C 177.516 177.516 176.038 1.478 RESID 297 (P): CA 63.390 63.390 62.325 1.065 RESID 297 (P): CB 32.062 32.062 33.170 -1.108 RESID 298 (G): N 109.482 109.482 104.511 4.971 RESID 298 (G): C 174.776 174.776 172.957 1.819 RESID 298 (G): CA 45.311 45.311 44.515 0.796 RESID 298 (G): H 8.595 8.595 8.428 0.167 RESID 299 (G): N 108.802 108.802 106.069 2.733 RESID 299 (G): C 174.255 174.255 172.797 1.458 RESID 299 (G): CA 45.324 45.324 44.950 0.374 RESID 299 (G): H 8.432 8.432 7.416 1.016 RESID 300 (L): N 121.362 121.362 123.597 -2.235 RESID 300 (L): HA 4.330 4.330 4.417 -0.087 RESID 300 (L): C 177.493 177.493 177.944 -0.451 RESID 300 (L): CA 55.291 55.291 55.974 -0.683 RESID 300 (L): CB 42.214 42.214 43.372 -1.158 RESID 300 (L): H 8.271 8.271 8.410 -0.139 RESID 301 (E): N 121.269 121.269 119.423 1.846 RESID 301 (E): HA 4.210 4.210 4.225 -0.015 RESID 301 (E): C 176.203 176.203 176.533 -0.330 RESID 301 (E): CA 56.688 56.688 57.931 -1.243 RESID 301 (E): CB 30.066 30.066 30.334 -0.268 RESID 301 (E): H 8.573 8.573 8.639 -0.066 RESID 302 (H): N 119.889 119.889 114.256 5.633 RESID 302 (H): HA 4.430 4.430 4.878 -0.448 RESID 302 (H): C 174.887 174.887 172.943 1.944 RESID 302 (H): CA 56.443 56.443 53.848 2.595 RESID 302 (H): CB 30.291 30.291 31.529 -1.238 RESID 302 (H): H 8.358 8.358 7.769 0.589 N HA C CA CB H RESID 214 (R): 0.912 0.097 -0.246 -0.513 -0.016 0.057 RESID 215 (R): 2.049 0.014 -0.351 0.034 1.515 0.628 RESID 216 (R): -2.362 -0.208 0.565 0.280 -0.382 0.044 RESID 217 (Y): -5.642 0.103 -0.589 -1.903 0.178 -0.457 RESID 218 (N): 0.620 0.016 -0.311 -0.472 2.194 -0.070 RESID 219 (M): 1.310 -0.129 -0.239 -1.375 -0.077 0.568 RESID 220 (A): -0.808 0.208 -0.578 -1.209 0.944 0.071 RESID 221 (D): -0.353 0.131 -1.186 -1.785 0.265 -0.225 RESID 222 (L): 1.409 0.238 -0.584 -1.125 -0.032 0.864 RESID 223 (L): 0.482 0.393 -0.471 -1.915 0.050 -0.225 RESID 224 (M): 2.690 ----- -1.573 -2.097 1.601 -0.404 RESID 225 (E): 1.349 0.314 ----- -2.060 0.310 0.688 RESID 226 (K): 2.879 0.200 -2.376 -0.833 0.534 0.319 RESID 227 (L): 1.012 0.311 0.251 -1.769 0.402 -0.318 RESID 228 (E): 1.536 0.255 -0.286 -2.340 0.765 0.496 RESID 229 (Q): 3.469 0.274 ----- -1.331 1.414 0.845 RESID 230 (D): -2.189 -0.048 ----- -0.338 ----- 0.514 RESID 231 (L): ----- 0.382 ----- 0.667 0.448 -0.106 RESID 232 (V): -0.425 -0.397 2.115 0.776 -0.812 -0.400 RESID 233 (S): 1.489 -0.078 ----- -5.003 -0.379 0.523 RESID 234 (R): 0.095 0.158 1.369 0.192 0.797 0.048 RESID 235 (V): 2.094 0.033 0.581 1.389 0.091 1.207 RESID 236 (T): 0.917 -0.099 -1.044 0.059 -0.152 0.075 RESID 237 (E): -0.217 -0.071 -0.102 0.141 0.283 0.042 RESID 238 (C): -2.695 -0.476 -0.463 -0.662 -1.288 -1.127 RESID 239 (L): 1.834 -0.138 -1.722 0.898 0.669 0.326 RESID 240 (T): -10.794 0.034 0.217 -2.603 0.377 0.376 RESID 241 (T): -1.645 0.178 0.340 0.553 1.393 -0.059 RESID 242 (V): 0.103 -0.097 -0.987 0.121 -1.480 0.345 RESID 243 (K): -0.622 0.091 0.653 -0.722 -0.137 -0.367 RESID 244 (S): 7.308 -0.306 ----- 3.082 0.314 0.759 RESID 245 (V): 3.928 0.233 0.982 1.566 -2.308 0.597 RESID 246 (N): 0.888 0.200 1.354 0.089 -0.862 0.228 RESID 247 (K): -2.241 -0.177 0.776 0.524 -0.256 0.045 RESID 248 (T): 6.781 -0.336 ----- 1.798 -0.211 0.033 RESID 249 (D): 1.746 -0.084 0.111 -1.129 0.548 1.026 RESID 250 (S): -2.566 -0.083 ----- 0.597 6.148 -0.166 RESID 251 (Q): 0.787 -0.102 0.906 0.436 -0.294 -0.436 RESID 252 (T): -0.007 0.022 ----- 0.009 -0.211 1.085 RESID 253 (L): 3.635 0.106 0.137 1.124 0.744 0.855 RESID 254 (L): -0.774 0.288 ----- -0.671 -0.754 0.077 RESID 255 (T): -0.547 0.086 -0.295 -0.621 0.085 0.115 RESID 256 (T): 2.701 -0.151 -1.064 1.645 0.236 0.344 RESID 257 (F): 1.650 -0.171 ----- 2.142 0.370 0.412 RESID 258 (G): -1.154 ----- -1.226 1.123 ----- 0.430 RESID 259 (S): -2.384 -0.049 0.218 -0.575 0.752 0.018 RESID 260 (L): -2.198 -0.121 ----- 0.239 -1.955 1.666 RESID 261 (E): -0.097 -0.393 -0.944 0.168 0.633 -0.428 RESID 262 (Q): 0.334 0.089 0.305 0.465 1.057 -0.273 RESID 263 (L): 1.665 -0.845 -1.017 0.128 -0.137 0.128 RESID 264 (I): -2.203 -0.527 ----- 1.919 0.417 -0.012 RESID 265 (A): -2.548 -0.074 0.558 0.128 -0.020 -0.611 RESID 266 (A): 1.228 0.018 1.534 1.401 -0.256 -0.124 RESID 267 (S): 0.769 -0.235 ----- -0.040 0.807 0.140 RESID 268 (R): -1.097 -0.475 0.064 0.205 -0.456 -0.075 RESID 269 (E): -1.855 -0.200 0.072 0.522 -0.230 -0.264 RESID 270 (D): 0.217 -0.079 1.336 -0.275 0.346 -0.123 RESID 271 (L): -0.025 -0.277 -1.241 0.780 0.603 -0.583 RESID 272 (A): -3.160 -0.656 -0.146 0.520 -0.793 0.243 RESID 273 (L): -2.187 -0.000 1.468 -1.008 -0.180 -0.037 RESID 274 (C): 3.073 0.407 0.240 -1.072 -0.041 0.100 RESID 275 (P): ----- -0.000 -0.198 0.673 0.557 ----- RESID 276 (G): -1.104 ----- -0.134 -0.482 ----- 0.043 RESID 277 (L): 3.439 -0.141 2.015 0.818 -1.733 0.128 RESID 278 (G): 3.358 ----- -0.106 -0.493 ----- 0.406 RESID 279 (P): ----- -0.168 ----- 0.950 -0.662 ----- RESID 280 (Q): ----- 0.112 ----- 0.287 0.485 ----- RESID 281 (K): 1.065 -0.253 -0.424 0.740 2.241 0.564 RESID 282 (A): -4.291 -0.131 -0.659 0.283 0.517 0.065 RESID 283 (R): -1.569 -0.201 -1.738 1.426 0.142 0.050 RESID 284 (R): -2.248 0.013 0.543 1.204 0.930 -0.295 RESID 285 (L): -1.561 0.190 -2.413 -0.652 0.324 -0.182 RESID 286 (F): -0.366 -0.270 1.810 1.718 0.202 0.385 RESID 287 (D): -0.344 0.287 0.710 -0.342 -1.628 0.875 RESID 288 (V): 4.956 -0.287 -1.584 1.507 -0.822 -0.081 RESID 289 (L): -3.081 -0.453 -2.831 -1.332 -0.151 -0.560 RESID 290 (H): -3.630 -0.035 -0.184 0.459 -0.742 -0.069 RESID 291 (E): 5.405 -0.123 -2.220 1.847 -0.197 1.115 RESID 292 (P): ----- 0.549 ----- -0.408 -0.562 ----- RESID 293 (F): -3.270 0.211 0.902 0.996 1.832 -0.276 RESID 294 (L): -0.553 0.227 -0.849 -0.525 1.014 0.463 RESID 295 (K): 4.792 0.216 1.379 -1.361 1.677 0.127 RESID 296 (V): -0.807 0.147 0.007 -0.547 0.745 0.307 RESID 297 (P): ----- -0.214 1.478 1.065 -1.108 ----- RESID 298 (G): 4.971 ----- 1.819 0.796 ----- 0.167 RESID 299 (G): 2.733 ----- 1.458 0.374 ----- 1.016 RESID 300 (L): -2.235 -0.087 -0.451 -0.683 -1.158 -0.139 RESID 301 (E): 1.846 -0.015 -0.330 -1.243 -0.268 -0.066 RESID 302 (H): 5.633 -0.448 1.944 2.595 -1.238 0.589 DATA CS_STAT_INFO N RMS: 2.830 ppm Count: 84 Average Difference: -0.273 +/- 2.834 ppm DATA CS_STAT_INFO HA RMS: 0.265 ppm Count: 94 Average Difference: 0.006 +/- 0.266 ppm DATA CS_STAT_INFO C RMS: 1.110 ppm Count: 73 Average Difference: 0.047 +/- 1.116 ppm DATA CS_STAT_INFO CA RMS: 1.257 ppm Count: 90 Average Difference: -0.001 +/- 1.264 ppm DATA CS_STAT_INFO CB RMS: 1.106 ppm Count: 84 Average Difference: -0.162 +/- 1.100 ppm DATA CS_STAT_INFO HN RMS: 0.499 ppm Count: 85 Average Difference: -0.168 +/- 0.472 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 213 (I): N 123.936 123.936 123.763 0.173 RESID 213 (I): HA 4.174 4.174 4.245 -0.071 RESID 213 (I): C 175.933 175.933 176.372 -0.439 RESID 213 (I): CA 60.955 60.955 60.802 0.153 RESID 213 (I): CB 38.605 38.605 38.682 -0.077 RESID 213 (I): H 8.501 8.501 8.381 0.120 RESID 214 (R): N 126.456 126.456 126.410 0.046 RESID 214 (R): HA 4.421 4.421 4.404 0.017 RESID 214 (R): C 175.884 175.884 175.328 0.556 RESID 214 (R): CA 55.888 55.888 55.621 0.267 RESID 214 (R): CB 30.889 30.889 28.812 2.077 RESID 214 (R): H 8.578 8.578 8.530 0.048 RESID 215 (R): N 123.448 123.448 124.000 -0.552 RESID 215 (R): HA 4.314 4.314 4.578 -0.264 RESID 215 (R): C 175.825 175.825 176.369 -0.544 RESID 215 (R): CA 55.983 55.983 54.365 1.617 RESID 215 (R): CB 30.933 30.933 31.237 -0.304 RESID 215 (R): H 8.566 8.566 8.114 0.452 RESID 216 (R): N 122.366 122.366 121.841 0.525 RESID 216 (R): HA 4.373 4.373 4.359 0.014 RESID 216 (R): C 175.759 175.759 175.727 0.032 RESID 216 (R): CA 55.992 55.992 56.184 -0.192 RESID 216 (R): CB 30.981 30.981 29.218 1.763 RESID 216 (R): H 8.487 8.487 8.687 -0.200 RESID 217 (Y): N 121.206 121.206 125.572 -4.366 RESID 217 (Y): HA 4.625 4.625 4.539 0.086 RESID 217 (Y): C 175.276 175.276 175.355 -0.079 RESID 217 (Y): CA 57.594 57.594 58.452 -0.858 RESID 217 (Y): CB 39.016 39.016 39.591 -0.575 RESID 217 (Y): H 8.400 8.400 8.299 0.101 RESID 218 (N): N 120.537 120.537 119.792 0.745 RESID 218 (N): HA 4.754 4.754 4.658 0.096 RESID 218 (N): C 175.283 175.283 177.033 -1.750 RESID 218 (N): CA 52.790 52.790 52.956 -0.166 RESID 218 (N): CB 38.963 38.963 39.854 -0.891 RESID 218 (N): H 8.596 8.596 8.251 0.345 RESID 219 (M): N 121.169 121.169 121.924 -0.755 RESID 219 (M): HA 4.340 4.340 4.242 0.098 RESID 219 (M): C 176.606 176.606 176.694 -0.088 RESID 219 (M): CA 56.627 56.627 57.939 -1.312 RESID 219 (M): CB 32.148 32.148 32.135 0.014 RESID 219 (M): H 8.497 8.497 8.547 -0.050 RESID 220 (A): N 122.833 122.833 122.767 0.066 RESID 220 (A): HA 4.238 4.238 3.988 0.250 RESID 220 (A): C 178.397 178.397 178.949 -0.552 RESID 220 (A): CA 53.666 53.666 55.137 -1.471 RESID 220 (A): CB 18.820 18.820 18.018 0.801 RESID 220 (A): H 8.360 8.360 8.603 -0.243 RESID 221 (D): N 118.716 118.716 119.747 -1.031 RESID 221 (D): HA 4.539 4.539 4.381 0.158 RESID 221 (D): C 177.103 177.103 178.380 -1.277 RESID 221 (D): CA 55.298 55.298 58.453 -3.155 RESID 221 (D): CB 40.841 40.841 40.630 0.211 RESID 221 (D): H 8.148 8.148 7.726 0.422 RESID 222 (L): N 121.512 121.512 121.133 0.379 RESID 222 (L): HA 4.274 4.274 4.080 0.194 RESID 222 (L): C 178.323 178.323 177.948 0.375 RESID 222 (L): CA 56.407 56.407 57.925 -1.518 RESID 222 (L): CB 41.914 41.914 42.059 -0.145 RESID 222 (L): H 8.061 8.061 7.229 0.832 RESID 223 (L): N 120.847 120.847 119.840 1.007 RESID 223 (L): HA 4.289 4.289 3.797 0.492 RESID 223 (L): C 178.216 178.216 179.074 -0.858 RESID 223 (L): CA 56.268 56.268 58.220 -1.952 RESID 223 (L): CB 41.785 41.785 41.693 0.092 RESID 223 (L): H 8.125 8.125 8.334 -0.209 RESID 224 (M): N 119.639 119.639 116.861 2.778 RESID 224 (M): C 177.185 177.185 178.385 -1.200 RESID 224 (M): CA 56.521 56.521 59.602 -3.081 RESID 224 (M): CB 33.235 33.235 32.153 1.082 RESID 224 (M): H 8.120 8.120 8.623 -0.503 RESID 225 (E): N 121.352 121.352 120.459 0.893 RESID 225 (E): HA 4.258 4.258 4.110 0.148 RESID 225 (E): CA 57.389 57.389 59.680 -2.291 RESID 225 (E): CB 29.980 29.980 29.489 0.491 RESID 225 (E): H 8.439 8.439 7.851 0.588 RESID 226 (K): N 121.603 121.603 119.739 1.864 RESID 226 (K): HA 4.339 4.339 4.116 0.223 RESID 226 (K): C 176.938 176.938 179.445 -2.507 RESID 226 (K): CA 57.020 57.020 58.839 -1.819 RESID 226 (K): CB 32.695 32.695 32.058 0.637 RESID 226 (K): H 8.296 8.296 7.871 0.425 RESID 227 (L): N 122.519 122.519 120.262 2.257 RESID 227 (L): HA 4.341 4.341 4.030 0.311 RESID 227 (L): C 178.318 178.318 178.860 -0.542 RESID 227 (L): CA 56.151 56.151 58.015 -1.864 RESID 227 (L): CB 42.171 42.171 41.081 1.090 RESID 227 (L): H 8.272 8.272 8.529 -0.257 RESID 228 (E): N 120.802 120.802 118.748 2.054 RESID 228 (E): HA 4.078 4.078 3.886 0.192 RESID 228 (E): C 178.315 178.315 178.955 -0.640 RESID 228 (E): CA 57.718 57.718 59.493 -1.776 RESID 228 (E): CB 30.110 30.110 28.864 1.246 RESID 228 (E): H 8.341 8.341 8.714 -0.373 RESID 229 (Q): N 120.935 120.935 119.211 1.724 RESID 229 (Q): HA 4.265 4.265 3.984 0.281 RESID 229 (Q): CA 57.280 57.280 59.009 -1.729 RESID 229 (Q): CB 29.470 29.470 28.752 0.718 RESID 229 (Q): H 8.516 8.516 8.043 0.473 RESID 230 (D): N 118.703 118.703 120.898 -2.195 RESID 230 (D): HA 4.606 4.606 4.436 0.170 RESID 230 (D): CA 55.923 55.923 57.091 -1.168 RESID 230 (D): H 8.194 8.194 7.732 0.462 RESID 231 (L): HA 4.318 4.318 3.956 0.362 RESID 231 (L): CA 58.827 58.827 58.128 0.699 RESID 231 (L): CB 42.389 42.389 41.836 0.553 RESID 231 (L): H 8.306 8.306 8.345 -0.039 RESID 232 (V): N 117.552 117.552 118.889 -1.337 RESID 232 (V): HA 3.288 3.288 3.692 -0.404 RESID 232 (V): C 179.588 179.588 177.997 1.591 RESID 232 (V): CA 66.798 66.798 66.162 0.635 RESID 232 (V): CB 31.123 31.123 31.281 -0.158 RESID 232 (V): H 8.179 8.179 8.549 -0.370 RESID 233 (S): N 118.690 118.690 117.067 1.623 RESID 233 (S): HA 4.062 4.062 4.186 -0.124 RESID 233 (S): CA 57.294 57.294 62.221 -4.926 RESID 233 (S): CB 62.341 62.341 62.943 -0.602 RESID 233 (S): H 8.404 8.404 8.134 0.270 RESID 234 (R): N 121.871 121.871 121.463 0.408 RESID 234 (R): HA 4.305 4.305 4.054 0.251 RESID 234 (R): C 179.906 179.906 178.468 1.438 RESID 234 (R): CA 58.256 58.256 58.255 0.001 RESID 234 (R): CB 29.983 29.983 29.353 0.630 RESID 234 (R): H 8.311 8.311 8.442 -0.131 RESID 235 (V): N 122.011 122.011 119.761 2.250 RESID 235 (V): HA 3.836 3.836 3.688 0.148 RESID 235 (V): C 178.328 178.328 177.982 0.346 RESID 235 (V): CA 67.740 67.740 66.744 0.996 RESID 235 (V): CB 31.402 31.402 31.262 0.140 RESID 235 (V): H 9.125 9.125 8.129 0.996 RESID 236 (T): N 117.768 117.768 117.583 0.185 RESID 236 (T): HA 3.885 3.885 4.019 -0.134 RESID 236 (T): C 175.954 175.954 177.634 -1.680 RESID 236 (T): CA 67.753 67.753 66.557 1.196 RESID 236 (T): CB 68.266 68.266 68.674 -0.408 RESID 236 (T): H 8.283 8.283 8.366 -0.083 RESID 237 (E): N 121.497 121.497 122.173 -0.676 RESID 237 (E): HA 3.926 3.926 4.009 -0.083 RESID 237 (E): C 178.530 178.530 178.798 -0.268 RESID 237 (E): CA 59.641 59.641 59.509 0.132 RESID 237 (E): CB 29.328 29.328 29.214 0.114 RESID 237 (E): H 8.063 8.063 8.348 -0.286 RESID 238 (C): N 115.392 115.392 117.674 -2.282 RESID 238 (C): HA 3.668 3.668 4.101 -0.433 RESID 238 (C): C 176.940 176.940 177.441 -0.501 RESID 238 (C): CA 63.692 63.692 64.385 -0.693 RESID 238 (C): CB 25.734 25.734 27.447 -1.712 RESID 238 (C): H 7.445 7.445 8.377 -0.932 RESID 239 (L): N 120.825 120.825 118.271 2.554 RESID 239 (L): HA 4.031 4.031 4.216 -0.185 RESID 239 (L): C 177.743 177.743 179.189 -1.446 RESID 239 (L): CA 58.748 58.748 57.330 1.418 RESID 239 (L): CB 41.639 41.639 41.408 0.231 RESID 239 (L): H 8.436 8.436 8.317 0.119 RESID 240 (T): N 103.045 103.045 112.862 -9.817 RESID 240 (T): HA 4.392 4.392 4.414 -0.022 RESID 240 (T): C 176.271 176.271 175.454 0.817 RESID 240 (T): CA 63.086 63.086 63.083 0.003 RESID 240 (T): CB 68.947 68.947 68.664 0.283 RESID 240 (T): H 8.104 8.104 7.894 0.210 RESID 241 (T): N 112.096 112.096 114.328 -2.232 RESID 241 (T): HA 4.280 4.280 4.171 0.109 RESID 241 (T): C 175.165 175.165 175.293 -0.128 RESID 241 (T): CA 64.388 64.388 63.875 0.513 RESID 241 (T): CB 70.189 70.189 68.889 1.300 RESID 241 (T): H 7.548 7.548 7.569 -0.021 RESID 242 (V): N 124.601 124.601 122.874 1.727 RESID 242 (V): HA 3.975 3.975 4.047 -0.072 RESID 242 (V): C 175.733 175.733 177.617 -1.884 RESID 242 (V): CA 62.642 62.642 62.455 0.187 RESID 242 (V): CB 30.538 30.538 32.212 -1.674 RESID 242 (V): H 7.697 7.697 7.333 0.364 RESID 243 (K): N 128.545 128.545 128.654 -0.109 RESID 243 (K): HA 4.035 4.035 4.045 -0.010 RESID 243 (K): C 177.865 177.865 176.470 1.395 RESID 243 (K): CA 58.658 58.658 58.898 -0.240 RESID 243 (K): CB 32.251 32.251 31.837 0.414 RESID 243 (K): H 8.505 8.505 8.757 -0.252 RESID 244 (S): N 119.187 119.187 113.696 5.491 RESID 244 (S): HA 4.128 4.128 4.473 -0.345 RESID 244 (S): CA 61.614 61.614 59.597 2.017 RESID 244 (S): CB 63.744 63.744 63.776 -0.032 RESID 244 (S): H 8.803 8.803 8.019 0.784 RESID 245 (V): N 126.055 126.055 122.498 3.557 RESID 245 (V): HA 4.293 4.293 4.403 -0.110 RESID 245 (V): C 175.540 175.540 175.159 0.381 RESID 245 (V): CA 63.466 63.466 62.184 1.282 RESID 245 (V): CB 30.417 30.417 32.209 -1.792 RESID 245 (V): H 8.309 8.309 7.746 0.563 RESID 246 (N): N 126.742 126.742 126.833 -0.091 RESID 246 (N): HA 5.160 5.160 4.992 0.168 RESID 246 (N): C 177.384 177.384 176.020 1.364 RESID 246 (N): CA 51.109 51.109 52.165 -1.056 RESID 246 (N): CB 40.766 40.766 40.904 -0.138 RESID 246 (N): H 9.199 9.199 8.620 0.579 RESID 247 (K): N 118.492 118.492 120.476 -1.984 RESID 247 (K): HA 3.895 3.895 4.010 -0.115 RESID 247 (K): C 178.943 178.943 178.194 0.749 RESID 247 (K): CA 60.542 60.542 60.392 0.149 RESID 247 (K): CB 32.102 32.102 32.057 0.045 RESID 247 (K): H 8.651 8.651 8.657 -0.006 RESID 248 (T): N 119.277 119.277 113.081 6.196 RESID 248 (T): HA 4.039 4.039 4.291 -0.252 RESID 248 (T): CA 66.538 66.538 65.445 1.093 RESID 248 (T): CB 68.148 68.148 67.995 0.153 RESID 248 (T): H 8.176 8.176 8.131 0.045 RESID 249 (D): N 124.062 124.062 121.692 2.370 RESID 249 (D): HA 4.353 4.353 4.440 -0.087 RESID 249 (D): C 178.531 178.531 178.251 0.280 RESID 249 (D): CA 57.049 57.049 57.982 -0.933 RESID 249 (D): CB 41.278 41.278 41.020 0.258 RESID 249 (D): H 8.638 8.638 7.446 1.192 RESID 250 (S): N 113.611 113.611 115.374 -1.763 RESID 250 (S): HA 3.980 3.980 4.095 -0.115 RESID 250 (S): CA 62.812 62.812 61.414 1.398 RESID 250 (S): CB 69.373 69.373 63.192 6.181 RESID 250 (S): H 8.257 8.257 8.245 0.012 RESID 251 (Q): N 120.288 120.288 118.813 1.475 RESID 251 (Q): HA 3.950 3.950 4.094 -0.144 RESID 251 (Q): C 178.815 178.815 178.003 0.812 RESID 251 (Q): CA 59.334 59.334 58.618 0.716 RESID 251 (Q): CB 27.866 27.866 28.259 -0.394 RESID 251 (Q): H 7.813 7.813 8.481 -0.668 RESID 252 (T): N 117.484 117.484 118.144 -0.660 RESID 252 (T): HA 4.030 4.030 4.010 0.020 RESID 252 (T): CA 66.031 66.031 66.784 -0.753 RESID 252 (T): CB 68.304 68.304 68.430 -0.125 RESID 252 (T): H 8.338 8.338 7.566 0.773 RESID 253 (L): N 125.619 125.619 122.043 3.576 RESID 253 (L): HA 4.115 4.115 4.017 0.098 RESID 253 (L): C 178.697 178.697 178.543 0.154 RESID 253 (L): CA 58.994 58.994 57.972 1.022 RESID 253 (L): CB 42.185 42.185 41.405 0.780 RESID 253 (L): H 8.713 8.713 7.537 1.176 RESID 254 (L): N 118.472 118.472 119.012 -0.540 RESID 254 (L): HA 4.304 4.304 3.962 0.342 RESID 254 (L): CA 57.430 57.430 57.849 -0.419 RESID 254 (L): CB 41.043 41.043 41.835 -0.792 RESID 254 (L): H 8.357 8.357 8.005 0.352 RESID 255 (T): N 111.266 111.266 110.886 0.380 RESID 255 (T): HA 4.181 4.181 4.095 0.086 RESID 255 (T): C 175.525 175.525 175.988 -0.463 RESID 255 (T): CA 64.715 64.715 65.400 -0.685 RESID 255 (T): CB 68.863 68.863 68.882 -0.020 RESID 255 (T): H 7.962 7.962 7.699 0.263 RESID 256 (T): N 117.728 117.728 115.154 2.574 RESID 256 (T): HA 3.929 3.929 4.066 -0.137 RESID 256 (T): C 174.296 174.296 175.342 -1.046 RESID 256 (T): CA 66.052 66.052 64.245 1.807 RESID 256 (T): CB 69.328 69.328 69.168 0.161 RESID 256 (T): H 7.800 7.800 7.470 0.330 RESID 257 (F): N 118.198 118.198 117.433 0.765 RESID 257 (F): HA 4.626 4.626 4.868 -0.242 RESID 257 (F): CA 59.201 59.201 57.082 2.119 RESID 257 (F): CB 40.514 40.514 40.173 0.341 RESID 257 (F): H 8.217 8.217 7.980 0.237 RESID 258 (G): N 107.174 107.174 108.950 -1.776 RESID 258 (G): C 172.689 172.689 174.115 -1.426 RESID 258 (G): CA 47.182 47.182 46.259 0.923 RESID 258 (G): H 8.279 8.279 7.993 0.286 RESID 259 (S): N 110.957 110.957 113.226 -2.269 RESID 259 (S): HA 4.604 4.604 4.748 -0.144 RESID 259 (S): C 174.484 174.484 173.541 0.943 RESID 259 (S): CA 55.946 55.946 57.330 -1.384 RESID 259 (S): CB 66.156 66.156 66.635 -0.478 RESID 259 (S): H 7.560 7.560 7.768 -0.208 RESID 260 (L): N 124.466 124.466 124.095 0.371 RESID 260 (L): HA 4.164 4.164 4.575 -0.411 RESID 260 (L): CA 57.763 57.763 57.293 0.470 RESID 260 (L): CB 40.402 40.402 41.832 -1.430 RESID 260 (L): H 10.469 10.469 8.457 2.012 RESID 261 (E): N 118.605 118.605 118.770 -0.165 RESID 261 (E): HA 3.449 3.449 3.976 -0.527 RESID 261 (E): C 177.548 177.548 178.856 -1.308 RESID 261 (E): CA 60.038 60.038 59.483 0.555 RESID 261 (E): CB 29.792 29.792 28.118 1.674 RESID 261 (E): H 8.022 8.022 8.859 -0.837 RESID 262 (Q): N 117.616 117.616 119.092 -1.476 RESID 262 (Q): HA 4.102 4.102 4.032 0.070 RESID 262 (Q): C 178.041 178.041 178.318 -0.277 RESID 262 (Q): CA 58.323 58.323 57.995 0.328 RESID 262 (Q): CB 29.370 29.370 27.772 1.598 RESID 262 (Q): H 7.821 7.821 8.398 -0.577 RESID 263 (L): N 122.354 122.354 120.133 2.221 RESID 263 (L): HA 3.234 3.234 4.010 -0.776 RESID 263 (L): C 177.994 177.994 178.063 -0.069 RESID 263 (L): CA 58.293 58.293 57.599 0.694 RESID 263 (L): CB 42.457 42.457 42.346 0.111 RESID 263 (L): H 7.695 7.695 7.694 0.001 RESID 264 (I): N 117.795 117.795 117.916 -0.121 RESID 264 (I): HA 3.325 3.325 3.887 -0.562 RESID 264 (I): CA 64.763 64.763 62.357 2.406 RESID 264 (I): CB 38.056 38.056 38.224 -0.168 RESID 264 (I): H 8.336 8.336 7.846 0.490 RESID 265 (A): N 117.638 117.638 121.214 -3.576 RESID 265 (A): HA 4.237 4.237 4.286 -0.049 RESID 265 (A): C 177.359 177.359 177.275 0.084 RESID 265 (A): CA 52.409 52.409 52.610 -0.201 RESID 265 (A): CB 19.047 19.047 19.259 -0.212 RESID 265 (A): H 7.208 7.208 7.606 -0.398 RESID 266 (A): N 122.167 122.167 120.925 1.242 RESID 266 (A): HA 4.370 4.370 4.161 0.209 RESID 266 (A): C 177.988 177.988 176.595 1.393 RESID 266 (A): CA 52.459 52.459 51.842 0.617 RESID 266 (A): CB 19.779 19.779 19.417 0.362 RESID 266 (A): H 7.123 7.123 7.278 -0.155 RESID 267 (S): N 118.003 118.003 118.087 -0.084 RESID 267 (S): HA 4.584 4.584 4.925 -0.341 RESID 267 (S): CA 56.929 56.929 56.702 0.227 RESID 267 (S): CB 65.366 65.366 65.061 0.305 RESID 267 (S): H 9.146 9.146 9.083 0.063 RESID 268 (R): N 121.004 121.004 120.084 0.920 RESID 268 (R): HA 3.498 3.498 4.061 -0.563 RESID 268 (R): C 178.710 178.710 178.174 0.536 RESID 268 (R): CA 60.221 60.221 60.219 0.002 RESID 268 (R): CB 29.435 29.435 30.052 -0.617 RESID 268 (R): H 8.466 8.466 8.649 -0.183 RESID 269 (E): N 117.760 117.760 118.119 -0.359 RESID 269 (E): HA 3.887 3.887 4.091 -0.204 RESID 269 (E): C 178.429 178.429 178.009 0.420 RESID 269 (E): CA 59.913 59.913 59.104 0.809 RESID 269 (E): CB 28.920 28.920 28.489 0.431 RESID 269 (E): H 8.391 8.391 8.430 -0.039 RESID 270 (D): N 119.993 119.993 121.103 -1.110 RESID 270 (D): HA 4.435 4.435 4.547 -0.112 RESID 270 (D): C 180.203 180.203 178.887 1.316 RESID 270 (D): CA 56.936 56.936 57.090 -0.154 RESID 270 (D): CB 40.768 40.768 40.609 0.159 RESID 270 (D): H 8.030 8.030 7.428 0.602 RESID 271 (L): N 119.376 119.376 119.576 -0.200 RESID 271 (L): HA 4.188 4.188 4.507 -0.319 RESID 271 (L): C 178.277 178.277 179.344 -1.067 RESID 271 (L): CA 58.252 58.252 57.327 0.925 RESID 271 (L): CB 42.541 42.541 41.952 0.589 RESID 271 (L): H 8.100 8.100 8.670 -0.570 RESID 272 (A): N 117.966 117.966 121.275 -3.309 RESID 272 (A): HA 3.861 3.861 4.388 -0.527 RESID 272 (A): C 178.564 178.564 178.596 -0.032 RESID 272 (A): CA 53.953 53.953 53.498 0.455 RESID 272 (A): CB 17.955 17.955 18.738 -0.784 RESID 272 (A): H 7.845 7.845 7.691 0.154 RESID 273 (L): N 117.170 117.170 119.263 -2.093 RESID 273 (L): HA 4.276 4.276 4.257 0.019 RESID 273 (L): C 177.959 177.959 176.484 1.475 RESID 273 (L): CA 54.983 54.983 56.058 -1.075 RESID 273 (L): CB 42.333 42.333 42.437 -0.104 RESID 273 (L): H 7.423 7.423 7.424 -0.001 RESID 274 (C): N 122.698 122.698 119.246 3.452 RESID 274 (C): HA 4.543 4.543 4.124 0.419 RESID 274 (C): C 173.427 173.427 173.270 0.157 RESID 274 (C): CA 58.375 58.375 59.714 -1.339 RESID 274 (C): CB 26.976 26.976 27.052 -0.076 RESID 274 (C): H 7.713 7.713 7.697 0.016 RESID 275 (P): HA 4.273 4.273 4.262 0.011 RESID 275 (P): C 177.271 177.271 177.434 -0.163 RESID 275 (P): CA 64.514 64.514 63.950 0.564 RESID 275 (P): CB 31.767 31.767 31.425 0.342 RESID 276 (G): N 111.211 111.211 113.124 -1.913 RESID 276 (G): C 174.184 174.184 174.117 0.067 RESID 276 (G): CA 45.670 45.670 46.096 -0.426 RESID 276 (G): H 8.757 8.757 8.578 0.179 RESID 277 (L): N 123.822 123.822 120.439 3.383 RESID 277 (L): HA 4.392 4.392 4.617 -0.225 RESID 277 (L): C 177.650 177.650 175.972 1.678 RESID 277 (L): CA 56.240 56.240 55.149 1.091 RESID 277 (L): CB 42.026 42.026 43.703 -1.677 RESID 277 (L): H 7.757 7.757 7.503 0.254 RESID 278 (G): N 107.079 107.079 105.438 1.641 RESID 278 (G): C 172.133 172.133 172.139 -0.006 RESID 278 (G): CA 44.655 44.655 45.072 -0.417 RESID 278 (G): H 8.349 8.349 7.945 0.404 RESID 279 (P): HA 4.234 4.234 4.438 -0.204 RESID 279 (P): CA 65.293 65.293 64.197 1.096 RESID 279 (P): CB 31.886 31.886 32.625 -0.739 RESID 280 (Q): HA 4.248 4.248 4.150 0.098 RESID 280 (Q): CA 59.258 59.258 58.849 0.409 RESID 280 (Q): CB 28.178 28.178 27.642 0.536 RESID 281 (K): N 120.656 120.656 119.086 1.570 RESID 281 (K): HA 3.844 3.844 4.073 -0.229 RESID 281 (K): C 178.247 178.247 178.598 -0.351 RESID 281 (K): CA 60.208 60.208 58.772 1.436 RESID 281 (K): CB 33.451 33.451 31.492 1.959 RESID 281 (K): H 8.643 8.643 7.435 1.208 RESID 282 (A): N 117.707 117.707 122.356 -4.649 RESID 282 (A): HA 3.869 3.869 4.003 -0.134 RESID 282 (A): C 178.746 178.746 179.469 -0.723 RESID 282 (A): CA 55.582 55.582 55.362 0.220 RESID 282 (A): CB 18.835 18.835 18.346 0.489 RESID 282 (A): H 7.757 7.757 7.687 0.070 RESID 283 (R): N 116.840 116.840 118.386 -1.546 RESID 283 (R): HA 3.882 3.882 4.050 -0.168 RESID 283 (R): C 177.481 177.481 179.187 -1.706 RESID 283 (R): CA 59.800 59.800 58.604 1.196 RESID 283 (R): CB 29.546 29.546 29.434 0.112 RESID 283 (R): H 7.676 7.676 7.623 0.053 RESID 284 (R): N 117.269 117.269 118.935 -1.666 RESID 284 (R): HA 4.189 4.189 4.144 0.045 RESID 284 (R): C 179.412 179.412 178.844 0.568 RESID 284 (R): CA 59.349 59.349 58.106 1.243 RESID 284 (R): CB 30.477 30.477 29.623 0.854 RESID 284 (R): H 7.763 7.763 8.132 -0.369 RESID 285 (L): N 119.222 119.222 120.571 -1.349 RESID 285 (L): HA 4.169 4.169 3.958 0.211 RESID 285 (L): C 176.666 176.666 179.165 -2.499 RESID 285 (L): CA 57.716 57.716 58.246 -0.530 RESID 285 (L): CB 42.185 42.185 41.839 0.346 RESID 285 (L): H 8.380 8.380 8.536 -0.156 RESID 286 (F): N 118.854 118.854 119.234 -0.380 RESID 286 (F): HA 3.850 3.850 4.089 -0.239 RESID 286 (F): C 179.210 179.210 177.569 1.641 RESID 286 (F): CA 63.079 63.079 61.744 1.335 RESID 286 (F): CB 39.430 39.430 39.119 0.311 RESID 286 (F): H 8.647 8.647 8.366 0.281 RESID 287 (D): N 119.341 119.341 119.153 0.188 RESID 287 (D): HA 4.611 4.611 4.423 0.188 RESID 287 (D): C 178.829 178.829 178.963 -0.134 RESID 287 (D): CA 57.648 57.648 58.288 -0.640 RESID 287 (D): CB 39.437 39.437 41.186 -1.749 RESID 287 (D): H 8.803 8.803 7.899 0.904 RESID 288 (V): N 121.334 121.334 117.715 3.619 RESID 288 (V): HA 3.596 3.596 3.833 -0.237 RESID 288 (V): C 175.922 175.922 177.959 -2.037 RESID 288 (V): CA 67.133 67.133 65.572 1.561 RESID 288 (V): CB 30.952 30.952 31.311 -0.359 RESID 288 (V): H 7.898 7.898 8.006 -0.108 RESID 289 (L): N 113.845 113.845 117.847 -4.002 RESID 289 (L): HA 3.580 3.580 4.044 -0.464 RESID 289 (L): C 175.067 175.067 177.237 -2.170 RESID 289 (L): CA 55.429 55.429 56.319 -0.890 RESID 289 (L): CB 41.670 41.670 41.867 -0.197 RESID 289 (L): H 7.133 7.133 7.579 -0.446 RESID 290 (H): N 110.324 110.324 115.003 -4.679 RESID 290 (H): HA 4.445 4.445 4.609 -0.164 RESID 290 (H): C 175.218 175.218 174.399 0.819 RESID 290 (H): CA 56.054 56.054 55.212 0.842 RESID 290 (H): CB 30.283 30.283 30.576 -0.293 RESID 290 (H): H 7.344 7.344 7.625 -0.281 RESID 291 (E): N 126.466 126.466 121.394 5.072 RESID 291 (E): HA 4.442 4.442 4.639 -0.197 RESID 291 (E): C 172.740 172.740 174.577 -1.837 RESID 291 (E): CA 55.506 55.506 53.147 2.359 RESID 291 (E): CB 29.627 29.627 30.738 -1.111 RESID 291 (E): H 8.896 8.896 7.292 1.604 RESID 292 (P): HA 4.709 4.709 4.140 0.569 RESID 292 (P): CA 61.807 61.807 62.184 -0.377 RESID 292 (P): CB 31.722 31.722 32.326 -0.604 RESID 293 (F): N 117.379 117.379 119.400 -2.021 RESID 293 (F): HA 4.544 4.544 4.321 0.223 RESID 293 (F): C 177.464 177.464 176.789 0.675 RESID 293 (F): CA 61.451 61.451 59.893 1.558 RESID 293 (F): CB 40.333 40.333 38.544 1.789 RESID 293 (F): H 7.937 7.937 7.935 0.002 RESID 294 (L): N 116.675 116.675 117.346 -0.671 RESID 294 (L): HA 4.732 4.732 4.450 0.282 RESID 294 (L): C 176.724 176.724 177.777 -1.053 RESID 294 (L): CA 54.095 54.095 54.446 -0.351 RESID 294 (L): CB 42.219 42.219 41.334 0.885 RESID 294 (L): H 8.218 8.218 7.852 0.366 RESID 295 (K): N 121.803 121.803 116.521 5.282 RESID 295 (K): HA 4.162 4.162 3.952 0.210 RESID 295 (K): C 176.701 176.701 175.538 1.163 RESID 295 (K): CA 57.369 57.369 58.394 -1.025 RESID 295 (K): CB 33.199 33.199 31.309 1.890 RESID 295 (K): H 8.133 8.133 7.729 0.404 RESID 296 (V): N 122.162 122.162 122.685 -0.523 RESID 296 (V): HA 4.446 4.446 4.171 0.275 RESID 296 (V): C 174.315 174.315 174.202 0.113 RESID 296 (V): CA 59.430 59.430 60.334 -0.904 RESID 296 (V): CB 32.830 32.830 31.693 1.137 RESID 296 (V): H 8.307 8.307 7.556 0.751 RESID 297 (P): HA 4.433 4.433 4.582 -0.149 RESID 297 (P): C 177.516 177.516 177.251 0.265 RESID 297 (P): CA 63.390 63.390 62.172 1.218 RESID 297 (P): CB 32.062 32.062 32.651 -0.589 RESID 298 (G): N 109.482 109.482 110.215 -0.733 RESID 298 (G): C 174.776 174.776 176.091 -1.315 RESID 298 (G): CA 45.311 45.311 46.124 -0.813 RESID 298 (G): H 8.595 8.595 8.734 -0.139 RESID 299 (G): N 108.802 108.802 109.128 -0.326 RESID 299 (G): C 174.255 174.255 174.087 0.168 RESID 299 (G): CA 45.324 45.324 44.672 0.652 RESID 299 (G): H 8.432 8.432 8.701 -0.269 RESID 300 (L): N 121.362 121.362 120.352 1.010 RESID 300 (L): HA 4.330 4.330 4.405 -0.075 RESID 300 (L): C 177.493 177.493 177.648 -0.155 RESID 300 (L): CA 55.291 55.291 56.124 -0.833 RESID 300 (L): CB 42.214 42.214 42.797 -0.583 RESID 300 (L): H 8.271 8.271 7.847 0.424 RESID 301 (E): N 121.269 121.269 114.780 6.489 RESID 301 (E): HA 4.210 4.210 4.471 -0.261 RESID 301 (E): C 176.203 176.203 175.191 1.012 RESID 301 (E): CA 56.688 56.688 55.769 0.919 RESID 301 (E): CB 30.066 30.066 32.017 -1.950 RESID 301 (E): H 8.573 8.573 8.389 0.184 RESID 302 (H): N 119.889 119.889 116.876 3.013 RESID 302 (H): HA 4.430 4.430 4.695 -0.265 RESID 302 (H): C 174.887 174.887 174.285 0.602 RESID 302 (H): CA 56.443 56.443 56.038 0.405 RESID 302 (H): CB 30.291 30.291 30.273 0.018 RESID 302 (H): H 8.358 8.358 8.165 0.193 N HA C CA CB H RESID 214 (R): 0.046 0.017 0.556 0.267 2.077 0.048 RESID 215 (R): -0.552 -0.264 -0.544 1.617 -0.304 0.452 RESID 216 (R): 0.525 0.014 0.032 -0.192 1.763 -0.200 RESID 217 (Y): -4.366 0.086 -0.079 -0.858 -0.575 0.101 RESID 218 (N): 0.745 0.096 -1.750 -0.166 -0.891 0.345 RESID 219 (M): -0.755 0.098 -0.088 -1.312 0.014 -0.050 RESID 220 (A): 0.066 0.250 -0.552 -1.471 0.801 -0.243 RESID 221 (D): -1.031 0.158 -1.277 -3.155 0.211 0.422 RESID 222 (L): 0.379 0.194 0.375 -1.518 -0.145 0.832 RESID 223 (L): 1.007 0.492 -0.858 -1.952 0.092 -0.209 RESID 224 (M): 2.778 ----- -1.200 -3.081 1.082 -0.503 RESID 225 (E): 0.893 0.148 ----- -2.291 0.491 0.588 RESID 226 (K): 1.864 0.223 -2.507 -1.819 0.637 0.425 RESID 227 (L): 2.257 0.311 -0.542 -1.864 1.090 -0.257 RESID 228 (E): 2.054 0.192 -0.640 -1.776 1.246 -0.373 RESID 229 (Q): 1.724 0.281 ----- -1.729 0.718 0.473 RESID 230 (D): -2.195 0.170 ----- -1.168 ----- 0.462 RESID 231 (L): ----- 0.362 ----- 0.699 0.553 -0.039 RESID 232 (V): -1.337 -0.404 1.591 0.635 -0.158 -0.370 RESID 233 (S): 1.623 -0.124 ----- -4.926 -0.602 0.270 RESID 234 (R): 0.408 0.251 1.438 0.001 0.630 -0.131 RESID 235 (V): 2.250 0.148 0.346 0.996 0.140 0.996 RESID 236 (T): 0.185 -0.134 -1.680 1.196 -0.408 -0.083 RESID 237 (E): -0.676 -0.083 -0.268 0.132 0.114 -0.286 RESID 238 (C): -2.282 -0.433 -0.501 -0.693 -1.712 -0.932 RESID 239 (L): 2.554 -0.185 -1.446 1.418 0.231 0.119 RESID 240 (T): -9.817 -0.022 0.817 0.003 0.283 0.210 RESID 241 (T): -2.232 0.109 -0.128 0.513 1.300 -0.021 RESID 242 (V): 1.727 -0.072 -1.884 0.187 -1.674 0.364 RESID 243 (K): -0.109 -0.010 1.395 -0.240 0.414 -0.252 RESID 244 (S): 5.491 -0.345 ----- 2.017 -0.032 0.784 RESID 245 (V): 3.557 -0.110 0.381 1.282 -1.792 0.563 RESID 246 (N): -0.091 0.168 1.364 -1.056 -0.138 0.579 RESID 247 (K): -1.984 -0.115 0.749 0.149 0.045 -0.006 RESID 248 (T): 6.196 -0.252 ----- 1.093 0.153 0.045 RESID 249 (D): 2.370 -0.087 0.280 -0.933 0.258 1.192 RESID 250 (S): -1.763 -0.115 ----- 1.398 6.181 0.012 RESID 251 (Q): 1.475 -0.144 0.812 0.716 -0.394 -0.668 RESID 252 (T): -0.660 0.020 ----- -0.753 -0.125 0.773 RESID 253 (L): 3.576 0.098 0.154 1.022 0.780 1.176 RESID 254 (L): -0.540 0.342 ----- -0.419 -0.792 0.352 RESID 255 (T): 0.380 0.086 -0.463 -0.685 -0.020 0.263 RESID 256 (T): 2.574 -0.137 -1.046 1.807 0.161 0.330 RESID 257 (F): 0.765 -0.242 ----- 2.119 0.341 0.237 RESID 258 (G): -1.776 ----- -1.426 0.923 ----- 0.286 RESID 259 (S): -2.269 -0.144 0.943 -1.384 -0.478 -0.208 RESID 260 (L): 0.371 -0.411 ----- 0.470 -1.430 2.012 RESID 261 (E): -0.165 -0.527 -1.308 0.555 1.674 -0.837 RESID 262 (Q): -1.476 0.070 -0.277 0.328 1.598 -0.577 RESID 263 (L): 2.221 -0.776 -0.069 0.694 0.111 0.001 RESID 264 (I): -0.121 -0.562 ----- 2.406 -0.168 0.490 RESID 265 (A): -3.576 -0.049 0.084 -0.201 -0.212 -0.398 RESID 266 (A): 1.242 0.209 1.393 0.617 0.362 -0.155 RESID 267 (S): -0.084 -0.341 ----- 0.227 0.305 0.063 RESID 268 (R): 0.920 -0.563 0.536 0.002 -0.617 -0.183 RESID 269 (E): -0.359 -0.204 0.420 0.809 0.431 -0.039 RESID 270 (D): -1.110 -0.112 1.316 -0.154 0.159 0.602 RESID 271 (L): -0.200 -0.319 -1.067 0.925 0.589 -0.570 RESID 272 (A): -3.309 -0.527 -0.032 0.455 -0.784 0.154 RESID 273 (L): -2.093 0.019 1.475 -1.075 -0.104 -0.001 RESID 274 (C): 3.452 0.419 0.157 -1.339 -0.076 0.016 RESID 275 (P): ----- 0.011 -0.163 0.564 0.342 ----- RESID 276 (G): -1.913 ----- 0.067 -0.426 ----- 0.179 RESID 277 (L): 3.383 -0.225 1.678 1.091 -1.677 0.254 RESID 278 (G): 1.641 ----- -0.006 -0.417 ----- 0.404 RESID 279 (P): ----- -0.204 ----- 1.096 -0.739 ----- RESID 280 (Q): ----- 0.098 ----- 0.409 0.536 ----- RESID 281 (K): 1.570 -0.229 -0.351 1.436 1.959 1.208 RESID 282 (A): -4.649 -0.134 -0.723 0.220 0.489 0.070 RESID 283 (R): -1.546 -0.168 -1.706 1.196 0.112 0.053 RESID 284 (R): -1.666 0.045 0.568 1.243 0.854 -0.369 RESID 285 (L): -1.349 0.211 -2.499 -0.530 0.346 -0.156 RESID 286 (F): -0.380 -0.239 1.641 1.335 0.311 0.281 RESID 287 (D): 0.188 0.188 -0.134 -0.640 -1.749 0.904 RESID 288 (V): 3.619 -0.237 -2.037 1.561 -0.359 -0.108 RESID 289 (L): -4.002 -0.464 -2.170 -0.890 -0.197 -0.446 RESID 290 (H): -4.679 -0.164 0.819 0.842 -0.293 -0.281 RESID 291 (E): 5.072 -0.197 -1.837 2.359 -1.111 1.604 RESID 292 (P): ----- 0.569 ----- -0.377 -0.604 ----- RESID 293 (F): -2.021 0.223 0.675 1.558 1.789 0.002 RESID 294 (L): -0.671 0.282 -1.053 -0.351 0.885 0.366 RESID 295 (K): 5.282 0.210 1.163 -1.025 1.890 0.404 RESID 296 (V): -0.523 0.275 0.113 -0.904 1.137 0.751 RESID 297 (P): ----- -0.149 0.265 1.218 -0.589 ----- RESID 298 (G): -0.733 ----- -1.315 -0.813 ----- -0.139 RESID 299 (G): -0.326 ----- 0.168 0.652 ----- -0.269 RESID 300 (L): 1.010 -0.075 -0.155 -0.833 -0.583 0.424 RESID 301 (E): 6.489 -0.261 1.012 0.919 -1.950 0.184 RESID 302 (H): 3.013 -0.265 0.602 0.405 0.018 0.193 DATA CS_STAT_INFO N RMS: 2.596 ppm Count: 84 Average Difference: -0.211 +/- 2.603 ppm DATA CS_STAT_INFO HA RMS: 0.269 ppm Count: 94 Average Difference: 0.016 +/- 0.270 ppm DATA CS_STAT_INFO C RMS: 1.065 ppm Count: 73 Average Difference: 0.148 +/- 1.062 ppm DATA CS_STAT_INFO CA RMS: 1.284 ppm Count: 90 Average Difference: -0.006 +/- 1.291 ppm DATA CS_STAT_INFO CB RMS: 1.108 ppm Count: 84 Average Difference: -0.168 +/- 1.102 ppm DATA CS_STAT_INFO HN RMS: 0.531 ppm Count: 85 Average Difference: -0.166 +/- 0.507 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 213 (I): N 123.936 123.936 124.357 -0.421 RESID 213 (I): HA 4.174 4.174 4.412 -0.238 RESID 213 (I): C 175.933 175.933 175.280 0.653 RESID 213 (I): CA 60.955 60.955 60.700 0.255 RESID 213 (I): CB 38.605 38.605 39.291 -0.686 RESID 213 (I): H 8.501 8.501 8.058 0.443 RESID 214 (R): N 126.456 126.456 126.484 -0.028 RESID 214 (R): HA 4.421 4.421 4.801 -0.380 RESID 214 (R): C 175.884 175.884 175.446 0.438 RESID 214 (R): CA 55.888 55.888 55.420 0.468 RESID 214 (R): CB 30.889 30.889 32.084 -1.195 RESID 214 (R): H 8.578 8.578 8.675 -0.097 RESID 215 (R): N 123.448 123.448 119.944 3.504 RESID 215 (R): HA 4.314 4.314 4.045 0.269 RESID 215 (R): C 175.825 175.825 175.519 0.306 RESID 215 (R): CA 55.983 55.983 57.365 -1.383 RESID 215 (R): CB 30.933 30.933 29.478 1.455 RESID 215 (R): H 8.566 8.566 8.887 -0.321 RESID 216 (R): N 122.366 122.366 120.129 2.237 RESID 216 (R): HA 4.373 4.373 4.358 0.015 RESID 216 (R): C 175.759 175.759 175.784 -0.025 RESID 216 (R): CA 55.992 55.992 57.697 -1.705 RESID 216 (R): CB 30.981 30.981 30.638 0.343 RESID 216 (R): H 8.487 8.487 8.612 -0.125 RESID 217 (Y): N 121.206 121.206 118.828 2.378 RESID 217 (Y): HA 4.625 4.625 4.107 0.518 RESID 217 (Y): C 175.276 175.276 173.673 1.603 RESID 217 (Y): CA 57.594 57.594 59.294 -1.700 RESID 217 (Y): CB 39.016 39.016 38.344 0.672 RESID 217 (Y): H 8.400 8.400 8.063 0.337 RESID 218 (N): N 120.537 120.537 117.243 3.294 RESID 218 (N): HA 4.754 4.754 4.204 0.550 RESID 218 (N): C 175.283 175.283 174.917 0.366 RESID 218 (N): CA 52.790 52.790 53.174 -0.384 RESID 218 (N): CB 38.963 38.963 38.282 0.681 RESID 218 (N): H 8.596 8.596 7.638 0.958 RESID 219 (M): N 121.169 121.169 121.918 -0.749 RESID 219 (M): HA 4.340 4.340 4.378 -0.038 RESID 219 (M): C 176.606 176.606 176.371 0.235 RESID 219 (M): CA 56.627 56.627 57.798 -1.171 RESID 219 (M): CB 32.148 32.148 32.559 -0.411 RESID 219 (M): H 8.497 8.497 8.314 0.183 RESID 220 (A): N 122.833 122.833 122.477 0.356 RESID 220 (A): HA 4.238 4.238 4.073 0.165 RESID 220 (A): C 178.397 178.397 178.679 -0.282 RESID 220 (A): CA 53.666 53.666 54.944 -1.278 RESID 220 (A): CB 18.820 18.820 17.147 1.673 RESID 220 (A): H 8.360 8.360 8.361 -0.001 RESID 221 (D): N 118.716 118.716 118.278 0.438 RESID 221 (D): HA 4.539 4.539 4.380 0.159 RESID 221 (D): C 177.103 177.103 178.385 -1.282 RESID 221 (D): CA 55.298 55.298 57.286 -1.988 RESID 221 (D): CB 40.841 40.841 40.649 0.192 RESID 221 (D): H 8.148 8.148 8.502 -0.354 RESID 222 (L): N 121.512 121.512 120.295 1.217 RESID 222 (L): HA 4.274 4.274 3.995 0.279 RESID 222 (L): C 178.323 178.323 179.162 -0.839 RESID 222 (L): CA 56.407 56.407 57.568 -1.161 RESID 222 (L): CB 41.914 41.914 42.004 -0.090 RESID 222 (L): H 8.061 8.061 7.300 0.761 RESID 223 (L): N 120.847 120.847 118.863 1.984 RESID 223 (L): HA 4.289 4.289 3.842 0.447 RESID 223 (L): C 178.216 178.216 179.240 -1.024 RESID 223 (L): CA 56.268 56.268 57.873 -1.605 RESID 223 (L): CB 41.785 41.785 41.617 0.168 RESID 223 (L): H 8.125 8.125 8.125 0.000 RESID 224 (M): N 119.639 119.639 118.979 0.660 RESID 224 (M): C 177.185 177.185 178.015 -0.830 RESID 224 (M): CA 56.521 56.521 59.201 -2.680 RESID 224 (M): CB 33.235 33.235 32.486 0.749 RESID 224 (M): H 8.120 8.120 8.412 -0.292 RESID 225 (E): N 121.352 121.352 119.949 1.403 RESID 225 (E): HA 4.258 4.258 3.969 0.289 RESID 225 (E): CA 57.389 57.389 59.610 -2.221 RESID 225 (E): CB 29.980 29.980 29.166 0.814 RESID 225 (E): H 8.439 8.439 8.321 0.118 RESID 226 (K): N 121.603 121.603 119.097 2.506 RESID 226 (K): HA 4.339 4.339 4.117 0.222 RESID 226 (K): C 176.938 176.938 179.594 -2.656 RESID 226 (K): CA 57.020 57.020 58.582 -1.562 RESID 226 (K): CB 32.695 32.695 31.891 0.804 RESID 226 (K): H 8.296 8.296 8.056 0.240 RESID 227 (L): N 122.519 122.519 120.516 2.003 RESID 227 (L): HA 4.341 4.341 3.922 0.419 RESID 227 (L): C 178.318 178.318 178.457 -0.139 RESID 227 (L): CA 56.151 56.151 58.237 -2.086 RESID 227 (L): CB 42.171 42.171 41.590 0.581 RESID 227 (L): H 8.272 8.272 7.989 0.283 RESID 228 (E): N 120.802 120.802 118.037 2.765 RESID 228 (E): HA 4.078 4.078 3.853 0.225 RESID 228 (E): C 178.315 178.315 179.039 -0.724 RESID 228 (E): CA 57.718 57.718 59.304 -1.586 RESID 228 (E): CB 30.110 30.110 28.902 1.208 RESID 228 (E): H 8.341 8.341 8.219 0.122 RESID 229 (Q): N 120.935 120.935 119.852 1.083 RESID 229 (Q): HA 4.265 4.265 4.030 0.235 RESID 229 (Q): CA 57.280 57.280 58.900 -1.620 RESID 229 (Q): CB 29.470 29.470 28.769 0.701 RESID 229 (Q): H 8.516 8.516 8.608 -0.092 RESID 230 (D): N 118.703 118.703 120.976 -2.273 RESID 230 (D): HA 4.606 4.606 4.499 0.107 RESID 230 (D): CA 55.923 55.923 57.176 -1.253 RESID 230 (D): H 8.194 8.194 7.751 0.443 RESID 231 (L): HA 4.318 4.318 4.014 0.304 RESID 231 (L): CA 58.827 58.827 58.561 0.266 RESID 231 (L): CB 42.389 42.389 41.792 0.597 RESID 231 (L): H 8.306 8.306 8.227 0.079 RESID 232 (V): N 117.552 117.552 118.277 -0.725 RESID 232 (V): HA 3.288 3.288 3.541 -0.253 RESID 232 (V): C 179.588 179.588 177.357 2.231 RESID 232 (V): CA 66.798 66.798 66.526 0.272 RESID 232 (V): CB 31.123 31.123 31.557 -0.434 RESID 232 (V): H 8.179 8.179 8.468 -0.289 RESID 233 (S): N 118.690 118.690 116.265 2.425 RESID 233 (S): HA 4.062 4.062 4.195 -0.133 RESID 233 (S): CA 57.294 57.294 62.059 -4.765 RESID 233 (S): CB 62.341 62.341 62.821 -0.480 RESID 233 (S): H 8.404 8.404 8.086 0.318 RESID 234 (R): N 121.871 121.871 122.646 -0.775 RESID 234 (R): HA 4.305 4.305 4.203 0.102 RESID 234 (R): C 179.906 179.906 178.629 1.277 RESID 234 (R): CA 58.256 58.256 57.987 0.269 RESID 234 (R): CB 29.983 29.983 29.199 0.784 RESID 234 (R): H 8.311 8.311 8.221 0.090 RESID 235 (V): N 122.011 122.011 119.704 2.307 RESID 235 (V): HA 3.836 3.836 3.816 0.020 RESID 235 (V): C 178.328 178.328 177.759 0.569 RESID 235 (V): CA 67.740 67.740 66.325 1.415 RESID 235 (V): CB 31.402 31.402 31.369 0.033 RESID 235 (V): H 9.125 9.125 8.155 0.970 RESID 236 (T): N 117.768 117.768 116.787 0.981 RESID 236 (T): HA 3.885 3.885 3.976 -0.091 RESID 236 (T): C 175.954 175.954 176.641 -0.687 RESID 236 (T): CA 67.753 67.753 67.790 -0.037 RESID 236 (T): CB 68.266 68.266 68.536 -0.270 RESID 236 (T): H 8.283 8.283 7.823 0.460 RESID 237 (E): N 121.497 121.497 121.743 -0.246 RESID 237 (E): HA 3.926 3.926 3.886 0.040 RESID 237 (E): C 178.530 178.530 178.783 -0.253 RESID 237 (E): CA 59.641 59.641 59.653 -0.012 RESID 237 (E): CB 29.328 29.328 29.413 -0.085 RESID 237 (E): H 8.063 8.063 7.794 0.269 RESID 238 (C): N 115.392 115.392 117.641 -2.249 RESID 238 (C): HA 3.668 3.668 4.128 -0.460 RESID 238 (C): C 176.940 176.940 177.389 -0.449 RESID 238 (C): CA 63.692 63.692 64.588 -0.896 RESID 238 (C): CB 25.734 25.734 27.017 -1.283 RESID 238 (C): H 7.445 7.445 8.499 -1.054 RESID 239 (L): N 120.825 120.825 118.060 2.765 RESID 239 (L): HA 4.031 4.031 4.256 -0.225 RESID 239 (L): C 177.743 177.743 179.383 -1.640 RESID 239 (L): CA 58.748 58.748 57.453 1.295 RESID 239 (L): CB 41.639 41.639 41.268 0.371 RESID 239 (L): H 8.436 8.436 7.896 0.540 RESID 240 (T): N 103.045 103.045 113.626 -10.581 RESID 240 (T): HA 4.392 4.392 4.434 -0.042 RESID 240 (T): C 176.271 176.271 175.612 0.659 RESID 240 (T): CA 63.086 63.086 63.925 -0.839 RESID 240 (T): CB 68.947 68.947 68.418 0.529 RESID 240 (T): H 8.104 8.104 7.770 0.334 RESID 241 (T): N 112.096 112.096 112.610 -0.514 RESID 241 (T): HA 4.280 4.280 4.179 0.101 RESID 241 (T): C 175.165 175.165 175.524 -0.359 RESID 241 (T): CA 64.388 64.388 63.601 0.787 RESID 241 (T): CB 70.189 70.189 68.978 1.211 RESID 241 (T): H 7.548 7.548 7.535 0.013 RESID 242 (V): N 124.601 124.601 123.483 1.118 RESID 242 (V): HA 3.975 3.975 4.102 -0.127 RESID 242 (V): C 175.733 175.733 177.712 -1.979 RESID 242 (V): CA 62.642 62.642 62.441 0.201 RESID 242 (V): CB 30.538 30.538 32.562 -2.024 RESID 242 (V): H 7.697 7.697 7.320 0.377 RESID 243 (K): N 128.545 128.545 127.452 1.093 RESID 243 (K): HA 4.035 4.035 4.016 0.019 RESID 243 (K): C 177.865 177.865 176.802 1.063 RESID 243 (K): CA 58.658 58.658 59.107 -0.449 RESID 243 (K): CB 32.251 32.251 32.034 0.217 RESID 243 (K): H 8.505 8.505 8.861 -0.356 RESID 244 (S): N 119.187 119.187 112.761 6.426 RESID 244 (S): HA 4.128 4.128 4.626 -0.498 RESID 244 (S): CA 61.614 61.614 58.493 3.121 RESID 244 (S): CB 63.744 63.744 64.166 -0.422 RESID 244 (S): H 8.803 8.803 7.920 0.883 RESID 245 (V): N 126.055 126.055 122.664 3.391 RESID 245 (V): HA 4.293 4.293 4.261 0.032 RESID 245 (V): C 175.540 175.540 174.663 0.877 RESID 245 (V): CA 63.466 63.466 60.249 3.217 RESID 245 (V): CB 30.417 30.417 32.717 -2.300 RESID 245 (V): H 8.309 8.309 7.907 0.402 RESID 246 (N): N 126.742 126.742 127.530 -0.788 RESID 246 (N): HA 5.160 5.160 4.799 0.361 RESID 246 (N): C 177.384 177.384 175.819 1.565 RESID 246 (N): CA 51.109 51.109 52.676 -1.567 RESID 246 (N): CB 40.766 40.766 40.481 0.285 RESID 246 (N): H 9.199 9.199 8.882 0.317 RESID 247 (K): N 118.492 118.492 120.847 -2.355 RESID 247 (K): HA 3.895 3.895 4.112 -0.217 RESID 247 (K): C 178.943 178.943 177.968 0.975 RESID 247 (K): CA 60.542 60.542 59.362 1.180 RESID 247 (K): CB 32.102 32.102 32.427 -0.325 RESID 247 (K): H 8.651 8.651 8.590 0.061 RESID 248 (T): N 119.277 119.277 112.495 6.782 RESID 248 (T): HA 4.039 4.039 4.336 -0.297 RESID 248 (T): CA 66.538 66.538 64.723 1.815 RESID 248 (T): CB 68.148 68.148 67.710 0.438 RESID 248 (T): H 8.176 8.176 8.242 -0.066 RESID 249 (D): N 124.062 124.062 121.944 2.118 RESID 249 (D): HA 4.353 4.353 4.426 -0.073 RESID 249 (D): C 178.531 178.531 178.062 0.469 RESID 249 (D): CA 57.049 57.049 57.820 -0.771 RESID 249 (D): CB 41.278 41.278 40.612 0.666 RESID 249 (D): H 8.638 8.638 8.405 0.233 RESID 250 (S): N 113.611 113.611 116.079 -2.468 RESID 250 (S): HA 3.980 3.980 4.169 -0.189 RESID 250 (S): CA 62.812 62.812 61.567 1.245 RESID 250 (S): CB 69.373 69.373 62.829 6.544 RESID 250 (S): H 8.257 8.257 8.171 0.086 RESID 251 (Q): N 120.288 120.288 119.792 0.496 RESID 251 (Q): HA 3.950 3.950 4.082 -0.132 RESID 251 (Q): C 178.815 178.815 178.037 0.778 RESID 251 (Q): CA 59.334 59.334 58.750 0.584 RESID 251 (Q): CB 27.866 27.866 27.909 -0.043 RESID 251 (Q): H 7.813 7.813 8.240 -0.427 RESID 252 (T): N 117.484 117.484 118.082 -0.598 RESID 252 (T): HA 4.030 4.030 3.998 0.032 RESID 252 (T): CA 66.031 66.031 66.182 -0.151 RESID 252 (T): CB 68.304 68.304 68.633 -0.329 RESID 252 (T): H 8.338 8.338 7.514 0.824 RESID 253 (L): N 125.619 125.619 121.357 4.262 RESID 253 (L): HA 4.115 4.115 4.093 0.022 RESID 253 (L): C 178.697 178.697 178.778 -0.081 RESID 253 (L): CA 58.994 58.994 57.025 1.969 RESID 253 (L): CB 42.185 42.185 40.499 1.686 RESID 253 (L): H 8.713 8.713 7.668 1.045 RESID 254 (L): N 118.472 118.472 120.364 -1.892 RESID 254 (L): HA 4.304 4.304 4.000 0.304 RESID 254 (L): CA 57.430 57.430 58.565 -1.135 RESID 254 (L): CB 41.043 41.043 41.789 -0.746 RESID 254 (L): H 8.357 8.357 8.246 0.111 RESID 255 (T): N 111.266 111.266 110.581 0.685 RESID 255 (T): HA 4.181 4.181 4.047 0.134 RESID 255 (T): C 175.525 175.525 176.017 -0.492 RESID 255 (T): CA 64.715 64.715 65.175 -0.460 RESID 255 (T): CB 68.863 68.863 68.822 0.041 RESID 255 (T): H 7.962 7.962 7.961 0.001 RESID 256 (T): N 117.728 117.728 114.328 3.400 RESID 256 (T): HA 3.929 3.929 4.034 -0.105 RESID 256 (T): C 174.296 174.296 175.246 -0.950 RESID 256 (T): CA 66.052 66.052 64.723 1.329 RESID 256 (T): CB 69.328 69.328 68.984 0.344 RESID 256 (T): H 7.800 7.800 7.416 0.384 RESID 257 (F): N 118.198 118.198 117.330 0.868 RESID 257 (F): HA 4.626 4.626 4.815 -0.189 RESID 257 (F): CA 59.201 59.201 56.872 2.329 RESID 257 (F): CB 40.514 40.514 40.079 0.435 RESID 257 (F): H 8.217 8.217 7.770 0.447 RESID 258 (G): N 107.174 107.174 107.840 -0.666 RESID 258 (G): C 172.689 172.689 174.340 -1.651 RESID 258 (G): CA 47.182 47.182 46.186 0.996 RESID 258 (G): H 8.279 8.279 7.940 0.339 RESID 259 (S): N 110.957 110.957 113.180 -2.223 RESID 259 (S): HA 4.604 4.604 4.704 -0.100 RESID 259 (S): C 174.484 174.484 174.151 0.333 RESID 259 (S): CA 55.946 55.946 57.376 -1.429 RESID 259 (S): CB 66.156 66.156 65.980 0.176 RESID 259 (S): H 7.560 7.560 7.619 -0.059 RESID 260 (L): N 124.466 124.466 125.799 -1.333 RESID 260 (L): HA 4.164 4.164 4.217 -0.053 RESID 260 (L): CA 57.763 57.763 58.013 -0.250 RESID 260 (L): CB 40.402 40.402 41.553 -1.151 RESID 260 (L): H 10.469 10.469 8.758 1.711 RESID 261 (E): N 118.605 118.605 118.351 0.254 RESID 261 (E): HA 3.449 3.449 3.923 -0.474 RESID 261 (E): C 177.548 177.548 178.682 -1.134 RESID 261 (E): CA 60.038 60.038 59.393 0.645 RESID 261 (E): CB 29.792 29.792 28.589 1.203 RESID 261 (E): H 8.022 8.022 8.827 -0.805 RESID 262 (Q): N 117.616 117.616 117.600 0.016 RESID 262 (Q): HA 4.102 4.102 4.074 0.028 RESID 262 (Q): C 178.041 178.041 177.233 0.808 RESID 262 (Q): CA 58.323 58.323 57.723 0.600 RESID 262 (Q): CB 29.370 29.370 27.931 1.439 RESID 262 (Q): H 7.821 7.821 8.376 -0.555 RESID 263 (L): N 122.354 122.354 121.367 0.987 RESID 263 (L): HA 3.234 3.234 3.960 -0.726 RESID 263 (L): C 177.994 177.994 178.787 -0.793 RESID 263 (L): CA 58.293 58.293 57.756 0.537 RESID 263 (L): CB 42.457 42.457 42.446 0.011 RESID 263 (L): H 7.695 7.695 7.513 0.182 RESID 264 (I): N 117.795 117.795 119.675 -1.880 RESID 264 (I): HA 3.325 3.325 3.809 -0.484 RESID 264 (I): CA 64.763 64.763 62.879 1.884 RESID 264 (I): CB 38.056 38.056 37.510 0.546 RESID 264 (I): H 8.336 8.336 8.217 0.119 RESID 265 (A): N 117.638 117.638 120.306 -2.668 RESID 265 (A): HA 4.237 4.237 4.228 0.009 RESID 265 (A): C 177.359 177.359 176.944 0.415 RESID 265 (A): CA 52.409 52.409 52.674 -0.265 RESID 265 (A): CB 19.047 19.047 19.062 -0.015 RESID 265 (A): H 7.208 7.208 7.745 -0.537 RESID 266 (A): N 122.167 122.167 121.201 0.966 RESID 266 (A): HA 4.370 4.370 4.250 0.120 RESID 266 (A): C 177.988 177.988 176.496 1.492 RESID 266 (A): CA 52.459 52.459 51.012 1.447 RESID 266 (A): CB 19.779 19.779 19.386 0.393 RESID 266 (A): H 7.123 7.123 7.161 -0.038 RESID 267 (S): N 118.003 118.003 118.856 -0.853 RESID 267 (S): HA 4.584 4.584 4.577 0.007 RESID 267 (S): CA 56.929 56.929 57.396 -0.467 RESID 267 (S): CB 65.366 65.366 64.225 1.141 RESID 267 (S): H 9.146 9.146 8.336 0.810 RESID 268 (R): N 121.004 121.004 122.504 -1.500 RESID 268 (R): HA 3.498 3.498 3.944 -0.446 RESID 268 (R): C 178.710 178.710 178.501 0.209 RESID 268 (R): CA 60.221 60.221 59.943 0.278 RESID 268 (R): CB 29.435 29.435 29.788 -0.353 RESID 268 (R): H 8.466 8.466 8.635 -0.169 RESID 269 (E): N 117.760 117.760 120.328 -2.568 RESID 269 (E): HA 3.887 3.887 4.093 -0.206 RESID 269 (E): C 178.429 178.429 178.655 -0.226 RESID 269 (E): CA 59.913 59.913 59.427 0.486 RESID 269 (E): CB 28.920 28.920 28.592 0.328 RESID 269 (E): H 8.391 8.391 8.543 -0.152 RESID 270 (D): N 119.993 119.993 119.718 0.275 RESID 270 (D): HA 4.435 4.435 4.512 -0.077 RESID 270 (D): C 180.203 180.203 178.904 1.299 RESID 270 (D): CA 56.936 56.936 57.451 -0.515 RESID 270 (D): CB 40.768 40.768 40.425 0.343 RESID 270 (D): H 8.030 8.030 8.210 -0.180 RESID 271 (L): N 119.376 119.376 118.438 0.938 RESID 271 (L): HA 4.188 4.188 4.533 -0.345 RESID 271 (L): C 178.277 178.277 178.183 0.094 RESID 271 (L): CA 58.252 58.252 57.376 0.876 RESID 271 (L): CB 42.541 42.541 42.148 0.393 RESID 271 (L): H 8.100 8.100 8.449 -0.349 RESID 272 (A): N 117.966 117.966 119.240 -1.274 RESID 272 (A): HA 3.861 3.861 4.357 -0.496 RESID 272 (A): C 178.564 178.564 178.843 -0.279 RESID 272 (A): CA 53.953 53.953 53.229 0.724 RESID 272 (A): CB 17.955 17.955 19.389 -1.434 RESID 272 (A): H 7.845 7.845 7.591 0.254 RESID 273 (L): N 117.170 117.170 119.289 -2.119 RESID 273 (L): HA 4.276 4.276 4.269 0.007 RESID 273 (L): C 177.959 177.959 176.600 1.359 RESID 273 (L): CA 54.983 54.983 56.194 -1.211 RESID 273 (L): CB 42.333 42.333 42.502 -0.169 RESID 273 (L): H 7.423 7.423 7.639 -0.216 RESID 274 (C): N 122.698 122.698 118.751 3.947 RESID 274 (C): HA 4.543 4.543 4.201 0.342 RESID 274 (C): C 173.427 173.427 173.317 0.110 RESID 274 (C): CA 58.375 58.375 58.625 -0.250 RESID 274 (C): CB 26.976 26.976 26.392 0.584 RESID 274 (C): H 7.713 7.713 7.700 0.013 RESID 275 (P): HA 4.273 4.273 4.279 -0.006 RESID 275 (P): C 177.271 177.271 177.316 -0.045 RESID 275 (P): CA 64.514 64.514 63.667 0.847 RESID 275 (P): CB 31.767 31.767 31.410 0.357 RESID 276 (G): N 111.211 111.211 113.898 -2.687 RESID 276 (G): C 174.184 174.184 174.201 -0.017 RESID 276 (G): CA 45.670 45.670 45.995 -0.325 RESID 276 (G): H 8.757 8.757 8.468 0.289 RESID 277 (L): N 123.822 123.822 120.561 3.261 RESID 277 (L): HA 4.392 4.392 4.633 -0.241 RESID 277 (L): C 177.650 177.650 175.239 2.411 RESID 277 (L): CA 56.240 56.240 55.632 0.608 RESID 277 (L): CB 42.026 42.026 43.910 -1.884 RESID 277 (L): H 7.757 7.757 7.578 0.179 RESID 278 (G): N 107.079 107.079 104.447 2.632 RESID 278 (G): C 172.133 172.133 172.261 -0.128 RESID 278 (G): CA 44.655 44.655 45.249 -0.594 RESID 278 (G): H 8.349 8.349 8.012 0.337 RESID 279 (P): HA 4.234 4.234 4.430 -0.196 RESID 279 (P): CA 65.293 65.293 64.273 1.020 RESID 279 (P): CB 31.886 31.886 32.572 -0.686 RESID 280 (Q): HA 4.248 4.248 4.138 0.110 RESID 280 (Q): CA 59.258 59.258 59.152 0.106 RESID 280 (Q): CB 28.178 28.178 27.800 0.378 RESID 281 (K): N 120.656 120.656 120.201 0.455 RESID 281 (K): HA 3.844 3.844 4.065 -0.221 RESID 281 (K): C 178.247 178.247 178.602 -0.355 RESID 281 (K): CA 60.208 60.208 59.296 0.912 RESID 281 (K): CB 33.451 33.451 31.189 2.262 RESID 281 (K): H 8.643 8.643 7.993 0.650 RESID 282 (A): N 117.707 117.707 122.150 -4.443 RESID 282 (A): HA 3.869 3.869 3.976 -0.107 RESID 282 (A): C 178.746 178.746 179.417 -0.671 RESID 282 (A): CA 55.582 55.582 55.435 0.147 RESID 282 (A): CB 18.835 18.835 18.309 0.526 RESID 282 (A): H 7.757 7.757 8.057 -0.300 RESID 283 (R): N 116.840 116.840 118.161 -1.321 RESID 283 (R): HA 3.882 3.882 4.111 -0.229 RESID 283 (R): C 177.481 177.481 179.232 -1.751 RESID 283 (R): CA 59.800 59.800 58.314 1.486 RESID 283 (R): CB 29.546 29.546 29.402 0.144 RESID 283 (R): H 7.676 7.676 7.599 0.077 RESID 284 (R): N 117.269 117.269 119.681 -2.412 RESID 284 (R): HA 4.189 4.189 4.182 0.007 RESID 284 (R): C 179.412 179.412 178.916 0.496 RESID 284 (R): CA 59.349 59.349 58.200 1.149 RESID 284 (R): CB 30.477 30.477 29.512 0.965 RESID 284 (R): H 7.763 7.763 8.013 -0.250 RESID 285 (L): N 119.222 119.222 120.818 -1.596 RESID 285 (L): HA 4.169 4.169 3.969 0.200 RESID 285 (L): C 176.666 176.666 179.082 -2.416 RESID 285 (L): CA 57.716 57.716 58.317 -0.601 RESID 285 (L): CB 42.185 42.185 41.797 0.388 RESID 285 (L): H 8.380 8.380 8.658 -0.278 RESID 286 (F): N 118.854 118.854 119.404 -0.550 RESID 286 (F): HA 3.850 3.850 4.168 -0.318 RESID 286 (F): C 179.210 179.210 177.633 1.577 RESID 286 (F): CA 63.079 63.079 61.489 1.590 RESID 286 (F): CB 39.430 39.430 39.212 0.218 RESID 286 (F): H 8.647 8.647 8.298 0.349 RESID 287 (D): N 119.341 119.341 119.480 -0.139 RESID 287 (D): HA 4.611 4.611 4.412 0.199 RESID 287 (D): C 178.829 178.829 178.849 -0.020 RESID 287 (D): CA 57.648 57.648 57.604 0.044 RESID 287 (D): CB 39.437 39.437 41.066 -1.629 RESID 287 (D): H 8.803 8.803 8.180 0.623 RESID 288 (V): N 121.334 121.334 117.381 3.953 RESID 288 (V): HA 3.596 3.596 3.814 -0.218 RESID 288 (V): C 175.922 175.922 177.952 -2.030 RESID 288 (V): CA 67.133 67.133 65.716 1.417 RESID 288 (V): CB 30.952 30.952 31.139 -0.187 RESID 288 (V): H 7.898 7.898 8.277 -0.379 RESID 289 (L): N 113.845 113.845 118.447 -4.602 RESID 289 (L): HA 3.580 3.580 4.020 -0.440 RESID 289 (L): C 175.067 175.067 177.279 -2.212 RESID 289 (L): CA 55.429 55.429 56.599 -1.170 RESID 289 (L): CB 41.670 41.670 41.810 -0.140 RESID 289 (L): H 7.133 7.133 8.013 -0.880 RESID 290 (H): N 110.324 110.324 114.166 -3.842 RESID 290 (H): HA 4.445 4.445 4.571 -0.126 RESID 290 (H): C 175.218 175.218 174.344 0.874 RESID 290 (H): CA 56.054 56.054 55.065 0.989 RESID 290 (H): CB 30.283 30.283 30.396 -0.113 RESID 290 (H): H 7.344 7.344 7.493 -0.149 RESID 291 (E): N 126.466 126.466 120.870 5.596 RESID 291 (E): HA 4.442 4.442 4.709 -0.267 RESID 291 (E): C 172.740 172.740 174.639 -1.899 RESID 291 (E): CA 55.506 55.506 52.508 2.998 RESID 291 (E): CB 29.627 29.627 30.921 -1.294 RESID 291 (E): H 8.896 8.896 7.246 1.650 RESID 292 (P): HA 4.709 4.709 4.201 0.508 RESID 292 (P): CA 61.807 61.807 62.234 -0.427 RESID 292 (P): CB 31.722 31.722 32.346 -0.624 RESID 293 (F): N 117.379 117.379 120.716 -3.337 RESID 293 (F): HA 4.544 4.544 4.332 0.212 RESID 293 (F): C 177.464 177.464 176.573 0.891 RESID 293 (F): CA 61.451 61.451 60.033 1.418 RESID 293 (F): CB 40.333 40.333 38.532 1.801 RESID 293 (F): H 7.937 7.937 8.234 -0.297 RESID 294 (L): N 116.675 116.675 117.611 -0.936 RESID 294 (L): HA 4.732 4.732 4.401 0.331 RESID 294 (L): C 176.724 176.724 177.946 -1.222 RESID 294 (L): CA 54.095 54.095 54.707 -0.612 RESID 294 (L): CB 42.219 42.219 41.503 0.716 RESID 294 (L): H 8.218 8.218 7.769 0.449 RESID 295 (K): N 121.803 121.803 115.971 5.832 RESID 295 (K): HA 4.162 4.162 3.949 0.213 RESID 295 (K): C 176.701 176.701 175.533 1.168 RESID 295 (K): CA 57.369 57.369 58.448 -1.079 RESID 295 (K): CB 33.199 33.199 31.504 1.695 RESID 295 (K): H 8.133 8.133 7.899 0.234 RESID 296 (V): N 122.162 122.162 122.464 -0.302 RESID 296 (V): HA 4.446 4.446 4.356 0.090 RESID 296 (V): C 174.315 174.315 173.730 0.585 RESID 296 (V): CA 59.430 59.430 59.094 0.336 RESID 296 (V): CB 32.830 32.830 32.807 0.023 RESID 296 (V): H 8.307 8.307 7.659 0.648 RESID 297 (P): HA 4.433 4.433 4.534 -0.101 RESID 297 (P): C 177.516 177.516 176.341 1.175 RESID 297 (P): CA 63.390 63.390 62.681 0.709 RESID 297 (P): CB 32.062 32.062 32.463 -0.401 RESID 298 (G): N 109.482 109.482 106.789 2.693 RESID 298 (G): C 174.776 174.776 175.249 -0.473 RESID 298 (G): CA 45.311 45.311 45.095 0.216 RESID 298 (G): H 8.595 8.595 8.611 -0.016 RESID 299 (G): N 108.802 108.802 108.257 0.545 RESID 299 (G): C 174.255 174.255 174.563 -0.308 RESID 299 (G): CA 45.324 45.324 45.169 0.155 RESID 299 (G): H 8.432 8.432 7.971 0.461 RESID 300 (L): N 121.362 121.362 118.615 2.747 RESID 300 (L): HA 4.330 4.330 3.737 0.593 RESID 300 (L): C 177.493 177.493 175.820 1.673 RESID 300 (L): CA 55.291 55.291 56.906 -1.615 RESID 300 (L): CB 42.214 42.214 41.639 0.575 RESID 300 (L): H 8.271 8.271 7.812 0.459 RESID 301 (E): N 121.269 121.269 118.857 2.412 RESID 301 (E): HA 4.210 4.210 4.364 -0.154 RESID 301 (E): C 176.203 176.203 174.578 1.625 RESID 301 (E): CA 56.688 56.688 54.972 1.716 RESID 301 (E): CB 30.066 30.066 31.475 -1.409 RESID 301 (E): H 8.573 8.573 7.635 0.938 RESID 302 (H): N 119.889 119.889 124.424 -4.535 RESID 302 (H): HA 4.430 4.430 5.024 -0.594 RESID 302 (H): C 174.887 174.887 175.739 -0.852 RESID 302 (H): CA 56.443 56.443 55.464 0.979 RESID 302 (H): CB 30.291 30.291 29.273 1.018 RESID 302 (H): H 8.358 8.358 8.743 -0.385 N HA C CA CB H RESID 214 (R): -0.028 -0.380 0.438 0.468 -1.195 -0.097 RESID 215 (R): 3.504 0.269 0.306 -1.383 1.455 -0.321 RESID 216 (R): 2.237 0.015 -0.025 -1.705 0.343 -0.125 RESID 217 (Y): 2.378 0.518 1.603 -1.700 0.672 0.337 RESID 218 (N): 3.294 0.550 0.366 -0.384 0.681 0.958 RESID 219 (M): -0.749 -0.038 0.235 -1.171 -0.411 0.183 RESID 220 (A): 0.356 0.165 -0.282 -1.278 1.673 -0.001 RESID 221 (D): 0.438 0.159 -1.282 -1.988 0.192 -0.354 RESID 222 (L): 1.217 0.279 -0.839 -1.161 -0.090 0.761 RESID 223 (L): 1.984 0.447 -1.024 -1.605 0.168 0.000 RESID 224 (M): 0.660 ----- -0.830 -2.680 0.749 -0.292 RESID 225 (E): 1.403 0.289 ----- -2.221 0.814 0.118 RESID 226 (K): 2.506 0.222 -2.656 -1.562 0.804 0.240 RESID 227 (L): 2.003 0.419 -0.139 -2.086 0.581 0.283 RESID 228 (E): 2.765 0.225 -0.724 -1.586 1.208 0.122 RESID 229 (Q): 1.083 0.235 ----- -1.620 0.701 -0.092 RESID 230 (D): -2.273 0.107 ----- -1.253 ----- 0.443 RESID 231 (L): ----- 0.304 ----- 0.266 0.597 0.079 RESID 232 (V): -0.725 -0.253 2.231 0.272 -0.434 -0.289 RESID 233 (S): 2.425 -0.133 ----- -4.765 -0.480 0.318 RESID 234 (R): -0.775 0.102 1.277 0.269 0.784 0.090 RESID 235 (V): 2.307 0.020 0.569 1.415 0.033 0.970 RESID 236 (T): 0.981 -0.091 -0.687 -0.037 -0.270 0.460 RESID 237 (E): -0.246 0.040 -0.253 -0.012 -0.085 0.269 RESID 238 (C): -2.249 -0.460 -0.449 -0.896 -1.283 -1.054 RESID 239 (L): 2.765 -0.225 -1.640 1.295 0.371 0.540 RESID 240 (T): -10.581 -0.042 0.659 -0.839 0.529 0.334 RESID 241 (T): -0.514 0.101 -0.359 0.787 1.211 0.013 RESID 242 (V): 1.118 -0.127 -1.979 0.201 -2.024 0.377 RESID 243 (K): 1.093 0.019 1.063 -0.449 0.217 -0.356 RESID 244 (S): 6.426 -0.498 ----- 3.121 -0.422 0.883 RESID 245 (V): 3.391 0.032 0.877 3.217 -2.300 0.402 RESID 246 (N): -0.788 0.361 1.565 -1.567 0.285 0.317 RESID 247 (K): -2.355 -0.217 0.975 1.180 -0.325 0.061 RESID 248 (T): 6.782 -0.297 ----- 1.815 0.438 -0.066 RESID 249 (D): 2.118 -0.073 0.469 -0.771 0.666 0.233 RESID 250 (S): -2.468 -0.189 ----- 1.245 6.544 0.086 RESID 251 (Q): 0.496 -0.132 0.778 0.584 -0.043 -0.427 RESID 252 (T): -0.598 0.032 ----- -0.151 -0.329 0.824 RESID 253 (L): 4.262 0.022 -0.081 1.969 1.686 1.045 RESID 254 (L): -1.892 0.304 ----- -1.135 -0.746 0.111 RESID 255 (T): 0.685 0.134 -0.492 -0.460 0.041 0.001 RESID 256 (T): 3.400 -0.105 -0.950 1.329 0.344 0.384 RESID 257 (F): 0.868 -0.189 ----- 2.329 0.435 0.447 RESID 258 (G): -0.666 ----- -1.651 0.996 ----- 0.339 RESID 259 (S): -2.223 -0.100 0.333 -1.429 0.176 -0.059 RESID 260 (L): -1.333 -0.053 ----- -0.250 -1.151 1.711 RESID 261 (E): 0.254 -0.474 -1.134 0.645 1.203 -0.805 RESID 262 (Q): 0.016 0.028 0.808 0.600 1.439 -0.555 RESID 263 (L): 0.987 -0.726 -0.793 0.537 0.011 0.182 RESID 264 (I): -1.880 -0.484 ----- 1.884 0.546 0.119 RESID 265 (A): -2.668 0.009 0.415 -0.265 -0.015 -0.537 RESID 266 (A): 0.966 0.120 1.492 1.447 0.393 -0.038 RESID 267 (S): -0.853 0.007 ----- -0.467 1.141 0.810 RESID 268 (R): -1.500 -0.446 0.209 0.278 -0.353 -0.169 RESID 269 (E): -2.568 -0.206 -0.226 0.486 0.328 -0.152 RESID 270 (D): 0.275 -0.077 1.299 -0.515 0.343 -0.180 RESID 271 (L): 0.938 -0.345 0.094 0.876 0.393 -0.349 RESID 272 (A): -1.274 -0.496 -0.279 0.724 -1.434 0.254 RESID 273 (L): -2.119 0.007 1.359 -1.211 -0.169 -0.216 RESID 274 (C): 3.947 0.342 0.110 -0.250 0.584 0.013 RESID 275 (P): ----- -0.006 -0.045 0.847 0.357 ----- RESID 276 (G): -2.687 ----- -0.017 -0.325 ----- 0.289 RESID 277 (L): 3.261 -0.241 2.411 0.608 -1.884 0.179 RESID 278 (G): 2.632 ----- -0.128 -0.594 ----- 0.337 RESID 279 (P): ----- -0.196 ----- 1.020 -0.686 ----- RESID 280 (Q): ----- 0.110 ----- 0.106 0.378 ----- RESID 281 (K): 0.455 -0.221 -0.355 0.912 2.262 0.650 RESID 282 (A): -4.443 -0.107 -0.671 0.147 0.526 -0.300 RESID 283 (R): -1.321 -0.229 -1.751 1.486 0.144 0.077 RESID 284 (R): -2.412 0.007 0.496 1.149 0.965 -0.250 RESID 285 (L): -1.596 0.200 -2.416 -0.601 0.388 -0.278 RESID 286 (F): -0.550 -0.318 1.577 1.590 0.218 0.349 RESID 287 (D): -0.139 0.199 -0.020 0.044 -1.629 0.623 RESID 288 (V): 3.953 -0.218 -2.030 1.417 -0.187 -0.379 RESID 289 (L): -4.602 -0.440 -2.212 -1.170 -0.140 -0.880 RESID 290 (H): -3.842 -0.126 0.874 0.989 -0.113 -0.149 RESID 291 (E): 5.596 -0.267 -1.899 2.998 -1.294 1.650 RESID 292 (P): ----- 0.508 ----- -0.427 -0.624 ----- RESID 293 (F): -3.337 0.212 0.891 1.418 1.801 -0.297 RESID 294 (L): -0.936 0.331 -1.222 -0.612 0.716 0.449 RESID 295 (K): 5.832 0.213 1.168 -1.079 1.695 0.234 RESID 296 (V): -0.302 0.090 0.585 0.336 0.023 0.648 RESID 297 (P): ----- -0.101 1.175 0.709 -0.401 ----- RESID 298 (G): 2.693 ----- -0.473 0.216 ----- -0.016 RESID 299 (G): 0.545 ----- -0.308 0.155 ----- 0.461 RESID 300 (L): 2.747 0.593 1.673 -1.615 0.575 0.459 RESID 301 (E): 2.412 -0.154 1.625 1.716 -1.409 0.938 RESID 302 (H): -4.535 -0.594 -0.852 0.979 1.018 -0.385 DATA CS_STAT_INFO N RMS: 2.752 ppm Count: 84 Average Difference: -0.333 +/- 2.748 ppm DATA CS_STAT_INFO HA RMS: 0.278 ppm Count: 94 Average Difference: -0.001 +/- 0.279 ppm DATA CS_STAT_INFO C RMS: 1.124 ppm Count: 73 Average Difference: 0.007 +/- 1.131 ppm DATA CS_STAT_INFO CA RMS: 1.348 ppm Count: 90 Average Difference: -0.023 +/- 1.355 ppm DATA CS_STAT_INFO CB RMS: 1.143 ppm Count: 84 Average Difference: -0.229 +/- 1.126 ppm DATA CS_STAT_INFO HN RMS: 0.506 ppm Count: 85 Average Difference: -0.158 +/- 0.484 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 213 (I): N 123.936 123.936 119.042 4.894 RESID 213 (I): HA 4.174 4.174 4.559 -0.385 RESID 213 (I): C 175.933 175.933 174.958 0.975 RESID 213 (I): CA 60.955 60.955 59.646 1.309 RESID 213 (I): CB 38.605 38.605 40.834 -2.229 RESID 213 (I): H 8.501 8.501 8.352 0.149 RESID 214 (R): N 126.456 126.456 122.015 4.441 RESID 214 (R): HA 4.421 4.421 4.511 -0.090 RESID 214 (R): C 175.884 175.884 175.333 0.551 RESID 214 (R): CA 55.888 55.888 55.921 -0.033 RESID 214 (R): CB 30.889 30.889 29.909 0.980 RESID 214 (R): H 8.578 8.578 8.472 0.106 RESID 215 (R): N 123.448 123.448 124.839 -1.391 RESID 215 (R): HA 4.314 4.314 4.478 -0.164 RESID 215 (R): C 175.825 175.825 175.703 0.122 RESID 215 (R): CA 55.983 55.983 55.924 0.059 RESID 215 (R): CB 30.933 30.933 31.491 -0.558 RESID 215 (R): H 8.566 8.566 8.281 0.285 RESID 216 (R): N 122.366 122.366 127.655 -5.289 RESID 216 (R): HA 4.373 4.373 4.472 -0.099 RESID 216 (R): C 175.759 175.759 175.260 0.499 RESID 216 (R): CA 55.992 55.992 55.989 0.004 RESID 216 (R): CB 30.981 30.981 28.504 2.477 RESID 216 (R): H 8.487 8.487 8.990 -0.503 RESID 217 (Y): N 121.206 121.206 124.073 -2.867 RESID 217 (Y): HA 4.625 4.625 4.524 0.101 RESID 217 (Y): C 175.276 175.276 174.892 0.384 RESID 217 (Y): CA 57.594 57.594 58.667 -1.073 RESID 217 (Y): CB 39.016 39.016 40.727 -1.711 RESID 217 (Y): H 8.400 8.400 8.172 0.228 RESID 218 (N): N 120.537 120.537 118.129 2.408 RESID 218 (N): HA 4.754 4.754 4.601 0.153 RESID 218 (N): C 175.283 175.283 176.051 -0.768 RESID 218 (N): CA 52.790 52.790 53.639 -0.848 RESID 218 (N): CB 38.963 38.963 38.936 0.027 RESID 218 (N): H 8.596 8.596 8.589 0.007 RESID 219 (M): N 121.169 121.169 117.575 3.594 RESID 219 (M): HA 4.340 4.340 4.424 -0.084 RESID 219 (M): C 176.606 176.606 176.705 -0.099 RESID 219 (M): CA 56.627 56.627 57.505 -0.878 RESID 219 (M): CB 32.148 32.148 32.204 -0.056 RESID 219 (M): H 8.497 8.497 8.641 -0.144 RESID 220 (A): N 122.833 122.833 123.510 -0.677 RESID 220 (A): HA 4.238 4.238 3.922 0.316 RESID 220 (A): C 178.397 178.397 178.992 -0.595 RESID 220 (A): CA 53.666 53.666 55.060 -1.394 RESID 220 (A): CB 18.820 18.820 17.843 0.977 RESID 220 (A): H 8.360 8.360 8.752 -0.392 RESID 221 (D): N 118.716 118.716 119.275 -0.559 RESID 221 (D): HA 4.539 4.539 4.216 0.323 RESID 221 (D): C 177.103 177.103 178.212 -1.109 RESID 221 (D): CA 55.298 55.298 57.574 -2.276 RESID 221 (D): CB 40.841 40.841 40.559 0.282 RESID 221 (D): H 8.148 8.148 7.842 0.306 RESID 222 (L): N 121.512 121.512 118.934 2.578 RESID 222 (L): HA 4.274 4.274 4.146 0.128 RESID 222 (L): C 178.323 178.323 178.825 -0.502 RESID 222 (L): CA 56.407 56.407 57.749 -1.342 RESID 222 (L): CB 41.914 41.914 41.814 0.100 RESID 222 (L): H 8.061 8.061 7.342 0.719 RESID 223 (L): N 120.847 120.847 120.779 0.068 RESID 223 (L): HA 4.289 4.289 3.949 0.340 RESID 223 (L): C 178.216 178.216 178.548 -0.332 RESID 223 (L): CA 56.268 56.268 58.114 -1.846 RESID 223 (L): CB 41.785 41.785 41.737 0.048 RESID 223 (L): H 8.125 8.125 8.493 -0.368 RESID 224 (M): N 119.639 119.639 118.243 1.396 RESID 224 (M): C 177.185 177.185 177.914 -0.729 RESID 224 (M): CA 56.521 56.521 59.564 -3.043 RESID 224 (M): CB 33.235 33.235 32.226 1.009 RESID 224 (M): H 8.120 8.120 8.470 -0.350 RESID 225 (E): N 121.352 121.352 119.612 1.740 RESID 225 (E): HA 4.258 4.258 4.072 0.186 RESID 225 (E): CA 57.389 57.389 59.643 -2.254 RESID 225 (E): CB 29.980 29.980 29.567 0.412 RESID 225 (E): H 8.439 8.439 7.852 0.587 RESID 226 (K): N 121.603 121.603 118.873 2.730 RESID 226 (K): HA 4.339 4.339 4.119 0.220 RESID 226 (K): C 176.938 176.938 179.467 -2.529 RESID 226 (K): CA 57.020 57.020 58.768 -1.748 RESID 226 (K): CB 32.695 32.695 32.103 0.591 RESID 226 (K): H 8.296 8.296 7.617 0.679 RESID 227 (L): N 122.519 122.519 120.283 2.236 RESID 227 (L): HA 4.341 4.341 3.916 0.425 RESID 227 (L): C 178.318 178.318 178.806 -0.488 RESID 227 (L): CA 56.151 56.151 58.129 -1.978 RESID 227 (L): CB 42.171 42.171 41.724 0.448 RESID 227 (L): H 8.272 8.272 8.319 -0.047 RESID 228 (E): N 120.802 120.802 118.384 2.418 RESID 228 (E): HA 4.078 4.078 3.979 0.099 RESID 228 (E): C 178.315 178.315 179.031 -0.716 RESID 228 (E): CA 57.718 57.718 58.959 -1.241 RESID 228 (E): CB 30.110 30.110 28.508 1.602 RESID 228 (E): H 8.341 8.341 8.615 -0.274 RESID 229 (Q): N 120.935 120.935 119.997 0.938 RESID 229 (Q): HA 4.265 4.265 3.979 0.286 RESID 229 (Q): CA 57.280 57.280 59.003 -1.723 RESID 229 (Q): CB 29.470 29.470 28.814 0.656 RESID 229 (Q): H 8.516 8.516 8.300 0.216 RESID 230 (D): N 118.703 118.703 120.500 -1.797 RESID 230 (D): HA 4.606 4.606 4.430 0.176 RESID 230 (D): CA 55.923 55.923 57.112 -1.189 RESID 230 (D): H 8.194 8.194 7.677 0.517 RESID 231 (L): HA 4.318 4.318 4.024 0.294 RESID 231 (L): CA 58.827 58.827 58.394 0.433 RESID 231 (L): CB 42.389 42.389 41.456 0.933 RESID 231 (L): H 8.306 8.306 8.323 -0.017 RESID 232 (V): N 117.552 117.552 118.172 -0.620 RESID 232 (V): HA 3.288 3.288 3.571 -0.283 RESID 232 (V): C 179.588 179.588 177.866 1.722 RESID 232 (V): CA 66.798 66.798 66.374 0.424 RESID 232 (V): CB 31.123 31.123 31.632 -0.509 RESID 232 (V): H 8.179 8.179 7.904 0.275 RESID 233 (S): N 118.690 118.690 116.143 2.547 RESID 233 (S): HA 4.062 4.062 4.161 -0.099 RESID 233 (S): CA 57.294 57.294 61.853 -4.559 RESID 233 (S): CB 62.341 62.341 62.819 -0.478 RESID 233 (S): H 8.404 8.404 7.835 0.569 RESID 234 (R): N 121.871 121.871 120.908 0.963 RESID 234 (R): HA 4.305 4.305 4.121 0.184 RESID 234 (R): C 179.906 179.906 178.730 1.176 RESID 234 (R): CA 58.256 58.256 58.420 -0.164 RESID 234 (R): CB 29.983 29.983 29.781 0.202 RESID 234 (R): H 8.311 8.311 8.473 -0.162 RESID 235 (V): N 122.011 122.011 119.930 2.081 RESID 235 (V): HA 3.836 3.836 3.755 0.081 RESID 235 (V): C 178.328 178.328 178.389 -0.061 RESID 235 (V): CA 67.740 67.740 66.312 1.428 RESID 235 (V): CB 31.402 31.402 30.660 0.742 RESID 235 (V): H 9.125 9.125 7.946 1.179 RESID 236 (T): N 117.768 117.768 116.472 1.296 RESID 236 (T): HA 3.885 3.885 3.964 -0.079 RESID 236 (T): C 175.954 175.954 176.955 -1.001 RESID 236 (T): CA 67.753 67.753 67.409 0.344 RESID 236 (T): CB 68.266 68.266 68.256 0.010 RESID 236 (T): H 8.283 8.283 8.578 -0.295 RESID 237 (E): N 121.497 121.497 121.288 0.209 RESID 237 (E): HA 3.926 3.926 3.985 -0.059 RESID 237 (E): C 178.530 178.530 178.981 -0.451 RESID 237 (E): CA 59.641 59.641 59.437 0.204 RESID 237 (E): CB 29.328 29.328 29.386 -0.058 RESID 237 (E): H 8.063 8.063 7.920 0.143 RESID 238 (C): N 115.392 115.392 118.149 -2.757 RESID 238 (C): HA 3.668 3.668 4.098 -0.430 RESID 238 (C): C 176.940 176.940 177.385 -0.445 RESID 238 (C): CA 63.692 63.692 64.808 -1.116 RESID 238 (C): CB 25.734 25.734 27.319 -1.585 RESID 238 (C): H 7.445 7.445 8.412 -0.967 RESID 239 (L): N 120.825 120.825 118.868 1.957 RESID 239 (L): HA 4.031 4.031 4.172 -0.141 RESID 239 (L): C 177.743 177.743 179.492 -1.749 RESID 239 (L): CA 58.748 58.748 57.758 0.990 RESID 239 (L): CB 41.639 41.639 41.071 0.568 RESID 239 (L): H 8.436 8.436 8.101 0.335 RESID 240 (T): N 103.045 103.045 113.867 -10.822 RESID 240 (T): HA 4.392 4.392 4.500 -0.108 RESID 240 (T): C 176.271 176.271 176.055 0.216 RESID 240 (T): CA 63.086 63.086 65.153 -2.067 RESID 240 (T): CB 68.947 68.947 68.626 0.321 RESID 240 (T): H 8.104 8.104 7.807 0.297 RESID 241 (T): N 112.096 112.096 112.682 -0.586 RESID 241 (T): HA 4.280 4.280 4.086 0.194 RESID 241 (T): C 175.165 175.165 175.210 -0.045 RESID 241 (T): CA 64.388 64.388 63.712 0.675 RESID 241 (T): CB 70.189 70.189 68.981 1.208 RESID 241 (T): H 7.548 7.548 7.500 0.048 RESID 242 (V): N 124.601 124.601 123.490 1.111 RESID 242 (V): HA 3.975 3.975 4.134 -0.159 RESID 242 (V): C 175.733 175.733 177.343 -1.610 RESID 242 (V): CA 62.642 62.642 62.234 0.408 RESID 242 (V): CB 30.538 30.538 32.562 -2.024 RESID 242 (V): H 7.697 7.697 7.316 0.381 RESID 243 (K): N 128.545 128.545 127.245 1.300 RESID 243 (K): HA 4.035 4.035 4.062 -0.027 RESID 243 (K): C 177.865 177.865 176.829 1.036 RESID 243 (K): CA 58.658 58.658 59.061 -0.403 RESID 243 (K): CB 32.251 32.251 32.166 0.085 RESID 243 (K): H 8.505 8.505 8.841 -0.336 RESID 244 (S): N 119.187 119.187 113.259 5.928 RESID 244 (S): HA 4.128 4.128 4.551 -0.423 RESID 244 (S): CA 61.614 61.614 58.772 2.842 RESID 244 (S): CB 63.744 63.744 63.764 -0.020 RESID 244 (S): H 8.803 8.803 7.991 0.812 RESID 245 (V): N 126.055 126.055 123.471 2.584 RESID 245 (V): HA 4.293 4.293 4.176 0.117 RESID 245 (V): C 175.540 175.540 174.539 1.001 RESID 245 (V): CA 63.466 63.466 60.742 2.724 RESID 245 (V): CB 30.417 30.417 30.786 -0.369 RESID 245 (V): H 8.309 8.309 7.570 0.739 RESID 246 (N): N 126.742 126.742 126.739 0.003 RESID 246 (N): HA 5.160 5.160 4.645 0.515 RESID 246 (N): C 177.384 177.384 176.190 1.194 RESID 246 (N): CA 51.109 51.109 52.480 -1.371 RESID 246 (N): CB 40.766 40.766 41.083 -0.317 RESID 246 (N): H 9.199 9.199 8.880 0.319 RESID 247 (K): N 118.492 118.492 121.770 -3.278 RESID 247 (K): HA 3.895 3.895 4.117 -0.222 RESID 247 (K): C 178.943 178.943 178.515 0.428 RESID 247 (K): CA 60.542 60.542 59.577 0.965 RESID 247 (K): CB 32.102 32.102 32.252 -0.150 RESID 247 (K): H 8.651 8.651 8.609 0.042 RESID 248 (T): N 119.277 119.277 114.211 5.066 RESID 248 (T): HA 4.039 4.039 4.173 -0.134 RESID 248 (T): CA 66.538 66.538 65.724 0.814 RESID 248 (T): CB 68.148 68.148 68.505 -0.357 RESID 248 (T): H 8.176 8.176 8.556 -0.380 RESID 249 (D): N 124.062 124.062 121.492 2.570 RESID 249 (D): HA 4.353 4.353 4.400 -0.047 RESID 249 (D): C 178.531 178.531 178.444 0.087 RESID 249 (D): CA 57.049 57.049 58.193 -1.144 RESID 249 (D): CB 41.278 41.278 40.734 0.544 RESID 249 (D): H 8.638 8.638 7.539 1.099 RESID 250 (S): N 113.611 113.611 115.269 -1.658 RESID 250 (S): HA 3.980 3.980 4.083 -0.103 RESID 250 (S): CA 62.812 62.812 61.410 1.401 RESID 250 (S): CB 69.373 69.373 63.305 6.068 RESID 250 (S): H 8.257 8.257 8.454 -0.197 RESID 251 (Q): N 120.288 120.288 119.431 0.857 RESID 251 (Q): HA 3.950 3.950 4.132 -0.182 RESID 251 (Q): C 178.815 178.815 177.844 0.971 RESID 251 (Q): CA 59.334 59.334 58.587 0.747 RESID 251 (Q): CB 27.866 27.866 27.995 -0.129 RESID 251 (Q): H 7.813 7.813 7.899 -0.086 RESID 252 (T): N 117.484 117.484 118.355 -0.871 RESID 252 (T): HA 4.030 4.030 4.029 0.001 RESID 252 (T): CA 66.031 66.031 66.836 -0.805 RESID 252 (T): CB 68.304 68.304 68.261 0.043 RESID 252 (T): H 8.338 8.338 7.294 1.044 RESID 253 (L): N 125.619 125.619 121.659 3.960 RESID 253 (L): HA 4.115 4.115 4.057 0.058 RESID 253 (L): C 178.697 178.697 178.775 -0.078 RESID 253 (L): CA 58.994 58.994 56.954 2.040 RESID 253 (L): CB 42.185 42.185 40.474 1.711 RESID 253 (L): H 8.713 8.713 7.880 0.833 RESID 254 (L): N 118.472 118.472 119.839 -1.367 RESID 254 (L): HA 4.304 4.304 4.051 0.253 RESID 254 (L): CA 57.430 57.430 57.959 -0.529 RESID 254 (L): CB 41.043 41.043 41.728 -0.685 RESID 254 (L): H 8.357 8.357 8.009 0.348 RESID 255 (T): N 111.266 111.266 110.899 0.367 RESID 255 (T): HA 4.181 4.181 4.101 0.080 RESID 255 (T): C 175.525 175.525 176.175 -0.650 RESID 255 (T): CA 64.715 64.715 65.067 -0.352 RESID 255 (T): CB 68.863 68.863 68.908 -0.045 RESID 255 (T): H 7.962 7.962 7.875 0.087 RESID 256 (T): N 117.728 117.728 115.123 2.605 RESID 256 (T): HA 3.929 3.929 4.071 -0.142 RESID 256 (T): C 174.296 174.296 175.167 -0.871 RESID 256 (T): CA 66.052 66.052 64.352 1.700 RESID 256 (T): CB 69.328 69.328 68.933 0.395 RESID 256 (T): H 7.800 7.800 7.458 0.342 RESID 257 (F): N 118.198 118.198 116.360 1.838 RESID 257 (F): HA 4.626 4.626 4.809 -0.183 RESID 257 (F): CA 59.201 59.201 56.623 2.578 RESID 257 (F): CB 40.514 40.514 40.338 0.176 RESID 257 (F): H 8.217 8.217 7.642 0.575 RESID 258 (G): N 107.174 107.174 109.049 -1.875 RESID 258 (G): C 172.689 172.689 174.000 -1.311 RESID 258 (G): CA 47.182 47.182 46.185 0.997 RESID 258 (G): H 8.279 8.279 8.015 0.264 RESID 259 (S): N 110.957 110.957 112.971 -2.014 RESID 259 (S): HA 4.604 4.604 4.779 -0.175 RESID 259 (S): C 174.484 174.484 174.173 0.311 RESID 259 (S): CA 55.946 55.946 56.388 -0.442 RESID 259 (S): CB 66.156 66.156 65.212 0.944 RESID 259 (S): H 7.560 7.560 7.699 -0.139 RESID 260 (L): N 124.466 124.466 124.170 0.296 RESID 260 (L): HA 4.164 4.164 4.487 -0.323 RESID 260 (L): CA 57.763 57.763 57.151 0.612 RESID 260 (L): CB 40.402 40.402 42.157 -1.755 RESID 260 (L): H 10.469 10.469 8.709 1.760 RESID 261 (E): N 118.605 118.605 118.213 0.392 RESID 261 (E): HA 3.449 3.449 3.895 -0.446 RESID 261 (E): C 177.548 177.548 178.706 -1.158 RESID 261 (E): CA 60.038 60.038 59.300 0.737 RESID 261 (E): CB 29.792 29.792 28.519 1.273 RESID 261 (E): H 8.022 8.022 8.627 -0.605 RESID 262 (Q): N 117.616 117.616 118.134 -0.518 RESID 262 (Q): HA 4.102 4.102 4.031 0.071 RESID 262 (Q): C 178.041 178.041 177.734 0.307 RESID 262 (Q): CA 58.323 58.323 57.800 0.523 RESID 262 (Q): CB 29.370 29.370 28.258 1.112 RESID 262 (Q): H 7.821 7.821 7.982 -0.161 RESID 263 (L): N 122.354 122.354 120.994 1.360 RESID 263 (L): HA 3.234 3.234 4.089 -0.855 RESID 263 (L): C 177.994 177.994 178.822 -0.828 RESID 263 (L): CA 58.293 58.293 57.773 0.520 RESID 263 (L): CB 42.457 42.457 42.502 -0.045 RESID 263 (L): H 7.695 7.695 7.539 0.156 RESID 264 (I): N 117.795 117.795 119.961 -2.166 RESID 264 (I): HA 3.325 3.325 3.783 -0.458 RESID 264 (I): CA 64.763 64.763 63.078 1.685 RESID 264 (I): CB 38.056 38.056 37.571 0.485 RESID 264 (I): H 8.336 8.336 8.204 0.132 RESID 265 (A): N 117.638 117.638 120.344 -2.706 RESID 265 (A): HA 4.237 4.237 4.297 -0.060 RESID 265 (A): C 177.359 177.359 176.783 0.576 RESID 265 (A): CA 52.409 52.409 52.007 0.402 RESID 265 (A): CB 19.047 19.047 19.063 -0.016 RESID 265 (A): H 7.208 7.208 7.814 -0.606 RESID 266 (A): N 122.167 122.167 121.194 0.973 RESID 266 (A): HA 4.370 4.370 4.298 0.072 RESID 266 (A): C 177.988 177.988 176.403 1.585 RESID 266 (A): CA 52.459 52.459 51.173 1.286 RESID 266 (A): CB 19.779 19.779 20.369 -0.590 RESID 266 (A): H 7.123 7.123 7.308 -0.185 RESID 267 (S): N 118.003 118.003 117.044 0.959 RESID 267 (S): HA 4.584 4.584 4.937 -0.353 RESID 267 (S): CA 56.929 56.929 57.274 -0.345 RESID 267 (S): CB 65.366 65.366 64.507 0.859 RESID 267 (S): H 9.146 9.146 9.198 -0.052 RESID 268 (R): N 121.004 121.004 122.277 -1.273 RESID 268 (R): HA 3.498 3.498 3.996 -0.498 RESID 268 (R): C 178.710 178.710 178.600 0.110 RESID 268 (R): CA 60.221 60.221 59.775 0.446 RESID 268 (R): CB 29.435 29.435 29.310 0.125 RESID 268 (R): H 8.466 8.466 8.444 0.022 RESID 269 (E): N 117.760 117.760 118.386 -0.626 RESID 269 (E): HA 3.887 3.887 4.117 -0.230 RESID 269 (E): C 178.429 178.429 178.379 0.050 RESID 269 (E): CA 59.913 59.913 59.179 0.734 RESID 269 (E): CB 28.920 28.920 28.868 0.052 RESID 269 (E): H 8.391 8.391 8.726 -0.335 RESID 270 (D): N 119.993 119.993 119.481 0.512 RESID 270 (D): HA 4.435 4.435 4.548 -0.113 RESID 270 (D): C 180.203 180.203 178.573 1.630 RESID 270 (D): CA 56.936 56.936 56.732 0.204 RESID 270 (D): CB 40.768 40.768 40.447 0.322 RESID 270 (D): H 8.030 8.030 8.101 -0.071 RESID 271 (L): N 119.376 119.376 119.636 -0.260 RESID 271 (L): HA 4.188 4.188 4.435 -0.247 RESID 271 (L): C 178.277 178.277 177.850 0.427 RESID 271 (L): CA 58.252 58.252 57.295 0.957 RESID 271 (L): CB 42.541 42.541 42.014 0.527 RESID 271 (L): H 8.100 8.100 8.334 -0.234 RESID 272 (A): N 117.966 117.966 119.377 -1.411 RESID 272 (A): HA 3.861 3.861 4.344 -0.483 RESID 272 (A): C 178.564 178.564 178.628 -0.064 RESID 272 (A): CA 53.953 53.953 53.263 0.690 RESID 272 (A): CB 17.955 17.955 19.421 -1.466 RESID 272 (A): H 7.845 7.845 7.650 0.195 RESID 273 (L): N 117.170 117.170 118.917 -1.747 RESID 273 (L): HA 4.276 4.276 4.291 -0.015 RESID 273 (L): C 177.959 177.959 176.714 1.245 RESID 273 (L): CA 54.983 54.983 55.859 -0.876 RESID 273 (L): CB 42.333 42.333 42.500 -0.167 RESID 273 (L): H 7.423 7.423 7.481 -0.058 RESID 274 (C): N 122.698 122.698 121.027 1.671 RESID 274 (C): HA 4.543 4.543 4.134 0.409 RESID 274 (C): C 173.427 173.427 173.213 0.214 RESID 274 (C): CA 58.375 58.375 57.550 0.825 RESID 274 (C): CB 26.976 26.976 27.431 -0.455 RESID 274 (C): H 7.713 7.713 7.654 0.059 RESID 275 (P): HA 4.273 4.273 4.311 -0.038 RESID 275 (P): C 177.271 177.271 176.963 0.308 RESID 275 (P): CA 64.514 64.514 63.871 0.643 RESID 275 (P): CB 31.767 31.767 31.471 0.295 RESID 276 (G): N 111.211 111.211 114.544 -3.333 RESID 276 (G): C 174.184 174.184 174.410 -0.226 RESID 276 (G): CA 45.670 45.670 45.916 -0.246 RESID 276 (G): H 8.757 8.757 8.405 0.351 RESID 277 (L): N 123.822 123.822 121.707 2.115 RESID 277 (L): HA 4.392 4.392 4.668 -0.276 RESID 277 (L): C 177.650 177.650 174.946 2.704 RESID 277 (L): CA 56.240 56.240 55.543 0.697 RESID 277 (L): CB 42.026 42.026 44.208 -2.182 RESID 277 (L): H 7.757 7.757 7.544 0.213 RESID 278 (G): N 107.079 107.079 104.505 2.574 RESID 278 (G): C 172.133 172.133 172.134 -0.001 RESID 278 (G): CA 44.655 44.655 45.192 -0.537 RESID 278 (G): H 8.349 8.349 7.905 0.444 RESID 279 (P): HA 4.234 4.234 4.348 -0.114 RESID 279 (P): CA 65.293 65.293 64.390 0.903 RESID 279 (P): CB 31.886 31.886 32.430 -0.544 RESID 280 (Q): HA 4.248 4.248 4.153 0.095 RESID 280 (Q): CA 59.258 59.258 58.957 0.301 RESID 280 (Q): CB 28.178 28.178 27.702 0.476 RESID 281 (K): N 120.656 120.656 119.947 0.709 RESID 281 (K): HA 3.844 3.844 4.140 -0.296 RESID 281 (K): C 178.247 178.247 178.562 -0.315 RESID 281 (K): CA 60.208 60.208 59.106 1.102 RESID 281 (K): CB 33.451 33.451 31.288 2.163 RESID 281 (K): H 8.643 8.643 8.023 0.620 RESID 282 (A): N 117.707 117.707 122.334 -4.627 RESID 282 (A): HA 3.869 3.869 4.057 -0.188 RESID 282 (A): C 178.746 178.746 179.513 -0.767 RESID 282 (A): CA 55.582 55.582 55.304 0.278 RESID 282 (A): CB 18.835 18.835 18.335 0.500 RESID 282 (A): H 7.757 7.757 7.767 -0.010 RESID 283 (R): N 116.840 116.840 118.646 -1.806 RESID 283 (R): HA 3.882 3.882 4.057 -0.175 RESID 283 (R): C 177.481 177.481 179.212 -1.731 RESID 283 (R): CA 59.800 59.800 58.676 1.124 RESID 283 (R): CB 29.546 29.546 29.576 -0.030 RESID 283 (R): H 7.676 7.676 7.665 0.011 RESID 284 (R): N 117.269 117.269 119.043 -1.774 RESID 284 (R): HA 4.189 4.189 4.251 -0.062 RESID 284 (R): C 179.412 179.412 178.901 0.511 RESID 284 (R): CA 59.349 59.349 57.585 1.764 RESID 284 (R): CB 30.477 30.477 29.529 0.948 RESID 284 (R): H 7.763 7.763 8.053 -0.290 RESID 285 (L): N 119.222 119.222 121.346 -2.124 RESID 285 (L): HA 4.169 4.169 3.980 0.189 RESID 285 (L): C 176.666 176.666 179.018 -2.352 RESID 285 (L): CA 57.716 57.716 58.331 -0.615 RESID 285 (L): CB 42.185 42.185 41.845 0.340 RESID 285 (L): H 8.380 8.380 8.560 -0.180 RESID 286 (F): N 118.854 118.854 119.329 -0.475 RESID 286 (F): HA 3.850 3.850 4.083 -0.233 RESID 286 (F): C 179.210 179.210 177.351 1.859 RESID 286 (F): CA 63.079 63.079 61.357 1.722 RESID 286 (F): CB 39.430 39.430 39.164 0.266 RESID 286 (F): H 8.647 8.647 8.391 0.256 RESID 287 (D): N 119.341 119.341 119.928 -0.587 RESID 287 (D): HA 4.611 4.611 4.316 0.295 RESID 287 (D): C 178.829 178.829 178.336 0.493 RESID 287 (D): CA 57.648 57.648 57.983 -0.335 RESID 287 (D): CB 39.437 39.437 40.963 -1.526 RESID 287 (D): H 8.803 8.803 8.007 0.796 RESID 288 (V): N 121.334 121.334 114.770 6.564 RESID 288 (V): HA 3.596 3.596 3.809 -0.213 RESID 288 (V): C 175.922 175.922 177.713 -1.791 RESID 288 (V): CA 67.133 67.133 65.734 1.399 RESID 288 (V): CB 30.952 30.952 31.806 -0.854 RESID 288 (V): H 7.898 7.898 7.982 -0.084 RESID 289 (L): N 113.845 113.845 117.014 -3.169 RESID 289 (L): HA 3.580 3.580 4.051 -0.471 RESID 289 (L): C 175.067 175.067 177.780 -2.713 RESID 289 (L): CA 55.429 55.429 56.711 -1.282 RESID 289 (L): CB 41.670 41.670 42.075 -0.405 RESID 289 (L): H 7.133 7.133 7.624 -0.491 RESID 290 (H): N 110.324 110.324 113.921 -3.597 RESID 290 (H): HA 4.445 4.445 4.575 -0.130 RESID 290 (H): C 175.218 175.218 175.349 -0.131 RESID 290 (H): CA 56.054 56.054 55.673 0.381 RESID 290 (H): CB 30.283 30.283 31.103 -0.820 RESID 290 (H): H 7.344 7.344 7.516 -0.172 RESID 291 (E): N 126.466 126.466 121.176 5.290 RESID 291 (E): HA 4.442 4.442 4.546 -0.104 RESID 291 (E): C 172.740 172.740 174.846 -2.106 RESID 291 (E): CA 55.506 55.506 53.507 1.999 RESID 291 (E): CB 29.627 29.627 30.316 -0.689 RESID 291 (E): H 8.896 8.896 7.629 1.267 RESID 292 (P): HA 4.709 4.709 4.158 0.551 RESID 292 (P): CA 61.807 61.807 62.248 -0.441 RESID 292 (P): CB 31.722 31.722 32.292 -0.570 RESID 293 (F): N 117.379 117.379 120.364 -2.985 RESID 293 (F): HA 4.544 4.544 4.342 0.202 RESID 293 (F): C 177.464 177.464 176.317 1.147 RESID 293 (F): CA 61.451 61.451 60.275 1.177 RESID 293 (F): CB 40.333 40.333 38.553 1.780 RESID 293 (F): H 7.937 7.937 8.276 -0.339 RESID 294 (L): N 116.675 116.675 117.442 -0.767 RESID 294 (L): HA 4.732 4.732 4.481 0.251 RESID 294 (L): C 176.724 176.724 177.043 -0.319 RESID 294 (L): CA 54.095 54.095 54.586 -0.491 RESID 294 (L): CB 42.219 42.219 41.189 1.030 RESID 294 (L): H 8.218 8.218 7.750 0.468 RESID 295 (K): N 121.803 121.803 114.535 7.268 RESID 295 (K): HA 4.162 4.162 3.872 0.290 RESID 295 (K): C 176.701 176.701 175.927 0.774 RESID 295 (K): CA 57.369 57.369 59.043 -1.674 RESID 295 (K): CB 33.199 33.199 30.516 2.683 RESID 295 (K): H 8.133 8.133 7.957 0.176 RESID 296 (V): N 122.162 122.162 122.363 -0.201 RESID 296 (V): HA 4.446 4.446 4.091 0.355 RESID 296 (V): C 174.315 174.315 174.572 -0.257 RESID 296 (V): CA 59.430 59.430 60.112 -0.682 RESID 296 (V): CB 32.830 32.830 32.806 0.024 RESID 296 (V): H 8.307 8.307 7.751 0.556 RESID 297 (P): HA 4.433 4.433 4.499 -0.066 RESID 297 (P): C 177.516 177.516 177.014 0.502 RESID 297 (P): CA 63.390 63.390 63.289 0.101 RESID 297 (P): CB 32.062 32.062 32.243 -0.181 RESID 298 (G): N 109.482 109.482 106.384 3.098 RESID 298 (G): C 174.776 174.776 173.552 1.224 RESID 298 (G): CA 45.311 45.311 44.549 0.762 RESID 298 (G): H 8.595 8.595 7.888 0.707 RESID 299 (G): N 108.802 108.802 106.639 2.163 RESID 299 (G): C 174.255 174.255 172.980 1.275 RESID 299 (G): CA 45.324 45.324 45.438 -0.114 RESID 299 (G): H 8.432 8.432 7.776 0.656 RESID 300 (L): N 121.362 121.362 121.535 -0.173 RESID 300 (L): HA 4.330 4.330 4.431 -0.101 RESID 300 (L): C 177.493 177.493 176.426 1.067 RESID 300 (L): CA 55.291 55.291 54.652 0.639 RESID 300 (L): CB 42.214 42.214 42.063 0.151 RESID 300 (L): H 8.271 8.271 8.301 -0.030 RESID 301 (E): N 121.269 121.269 118.688 2.581 RESID 301 (E): HA 4.210 4.210 4.438 -0.228 RESID 301 (E): C 176.203 176.203 175.172 1.031 RESID 301 (E): CA 56.688 56.688 55.234 1.454 RESID 301 (E): CB 30.066 30.066 31.410 -1.343 RESID 301 (E): H 8.573 8.573 7.816 0.757 RESID 302 (H): N 119.889 119.889 117.243 2.646 RESID 302 (H): HA 4.430 4.430 4.713 -0.283 RESID 302 (H): C 174.887 174.887 174.315 0.572 RESID 302 (H): CA 56.443 56.443 55.570 0.873 RESID 302 (H): CB 30.291 30.291 31.211 -0.920 RESID 302 (H): H 8.358 8.358 8.497 -0.139 N HA C CA CB H RESID 214 (R): 4.441 -0.090 0.551 -0.033 0.980 0.106 RESID 215 (R): -1.391 -0.164 0.122 0.059 -0.558 0.285 RESID 216 (R): -5.289 -0.099 0.499 0.004 2.477 -0.503 RESID 217 (Y): -2.867 0.101 0.384 -1.073 -1.711 0.228 RESID 218 (N): 2.408 0.153 -0.768 -0.848 0.027 0.007 RESID 219 (M): 3.594 -0.084 -0.099 -0.878 -0.056 -0.144 RESID 220 (A): -0.677 0.316 -0.595 -1.394 0.977 -0.392 RESID 221 (D): -0.559 0.323 -1.109 -2.276 0.282 0.306 RESID 222 (L): 2.578 0.128 -0.502 -1.342 0.100 0.719 RESID 223 (L): 0.068 0.340 -0.332 -1.846 0.048 -0.368 RESID 224 (M): 1.396 ----- -0.729 -3.043 1.009 -0.350 RESID 225 (E): 1.740 0.186 ----- -2.254 0.412 0.587 RESID 226 (K): 2.730 0.220 -2.529 -1.748 0.591 0.679 RESID 227 (L): 2.236 0.425 -0.488 -1.978 0.448 -0.047 RESID 228 (E): 2.418 0.099 -0.716 -1.241 1.602 -0.274 RESID 229 (Q): 0.938 0.286 ----- -1.723 0.656 0.216 RESID 230 (D): -1.797 0.176 ----- -1.189 ----- 0.517 RESID 231 (L): ----- 0.294 ----- 0.433 0.933 -0.017 RESID 232 (V): -0.620 -0.283 1.722 0.424 -0.509 0.275 RESID 233 (S): 2.547 -0.099 ----- -4.559 -0.478 0.569 RESID 234 (R): 0.963 0.184 1.176 -0.164 0.202 -0.162 RESID 235 (V): 2.081 0.081 -0.061 1.428 0.742 1.179 RESID 236 (T): 1.296 -0.079 -1.001 0.344 0.010 -0.295 RESID 237 (E): 0.209 -0.059 -0.451 0.204 -0.058 0.143 RESID 238 (C): -2.757 -0.430 -0.445 -1.116 -1.585 -0.967 RESID 239 (L): 1.957 -0.141 -1.749 0.990 0.568 0.335 RESID 240 (T): -10.822 -0.108 0.216 -2.067 0.321 0.297 RESID 241 (T): -0.586 0.194 -0.045 0.675 1.208 0.048 RESID 242 (V): 1.111 -0.159 -1.610 0.408 -2.024 0.381 RESID 243 (K): 1.300 -0.027 1.036 -0.403 0.085 -0.336 RESID 244 (S): 5.928 -0.423 ----- 2.842 -0.020 0.812 RESID 245 (V): 2.584 0.117 1.001 2.724 -0.369 0.739 RESID 246 (N): 0.003 0.515 1.194 -1.371 -0.317 0.319 RESID 247 (K): -3.278 -0.222 0.428 0.965 -0.150 0.042 RESID 248 (T): 5.066 -0.134 ----- 0.814 -0.357 -0.380 RESID 249 (D): 2.570 -0.047 0.087 -1.144 0.544 1.099 RESID 250 (S): -1.658 -0.103 ----- 1.401 6.068 -0.197 RESID 251 (Q): 0.857 -0.182 0.971 0.747 -0.129 -0.086 RESID 252 (T): -0.871 0.001 ----- -0.805 0.043 1.044 RESID 253 (L): 3.960 0.058 -0.078 2.040 1.711 0.833 RESID 254 (L): -1.367 0.253 ----- -0.529 -0.685 0.348 RESID 255 (T): 0.367 0.080 -0.650 -0.352 -0.045 0.087 RESID 256 (T): 2.605 -0.142 -0.871 1.700 0.395 0.342 RESID 257 (F): 1.838 -0.183 ----- 2.578 0.176 0.575 RESID 258 (G): -1.875 ----- -1.311 0.997 ----- 0.264 RESID 259 (S): -2.014 -0.175 0.311 -0.442 0.944 -0.139 RESID 260 (L): 0.296 -0.323 ----- 0.612 -1.755 1.760 RESID 261 (E): 0.392 -0.446 -1.158 0.737 1.273 -0.605 RESID 262 (Q): -0.518 0.071 0.307 0.523 1.112 -0.161 RESID 263 (L): 1.360 -0.855 -0.828 0.520 -0.045 0.156 RESID 264 (I): -2.166 -0.458 ----- 1.685 0.485 0.132 RESID 265 (A): -2.706 -0.060 0.576 0.402 -0.016 -0.606 RESID 266 (A): 0.973 0.072 1.585 1.286 -0.590 -0.185 RESID 267 (S): 0.959 -0.353 ----- -0.345 0.859 -0.052 RESID 268 (R): -1.273 -0.498 0.110 0.446 0.125 0.022 RESID 269 (E): -0.626 -0.230 0.050 0.734 0.052 -0.335 RESID 270 (D): 0.512 -0.113 1.630 0.204 0.322 -0.071 RESID 271 (L): -0.260 -0.247 0.427 0.957 0.527 -0.234 RESID 272 (A): -1.411 -0.483 -0.064 0.690 -1.466 0.195 RESID 273 (L): -1.747 -0.015 1.245 -0.876 -0.167 -0.058 RESID 274 (C): 1.671 0.409 0.214 0.825 -0.455 0.059 RESID 275 (P): ----- -0.038 0.308 0.643 0.295 ----- RESID 276 (G): -3.333 ----- -0.226 -0.246 ----- 0.351 RESID 277 (L): 2.115 -0.276 2.704 0.697 -2.182 0.213 RESID 278 (G): 2.574 ----- -0.001 -0.537 ----- 0.444 RESID 279 (P): ----- -0.114 ----- 0.903 -0.544 ----- RESID 280 (Q): ----- 0.095 ----- 0.301 0.476 ----- RESID 281 (K): 0.709 -0.296 -0.315 1.102 2.163 0.620 RESID 282 (A): -4.627 -0.188 -0.767 0.278 0.500 -0.010 RESID 283 (R): -1.806 -0.175 -1.731 1.124 -0.030 0.011 RESID 284 (R): -1.774 -0.062 0.511 1.764 0.948 -0.290 RESID 285 (L): -2.124 0.189 -2.352 -0.615 0.340 -0.180 RESID 286 (F): -0.475 -0.233 1.859 1.722 0.266 0.256 RESID 287 (D): -0.587 0.295 0.493 -0.335 -1.526 0.796 RESID 288 (V): 6.564 -0.213 -1.791 1.399 -0.854 -0.084 RESID 289 (L): -3.169 -0.471 -2.713 -1.282 -0.405 -0.491 RESID 290 (H): -3.597 -0.130 -0.131 0.381 -0.820 -0.172 RESID 291 (E): 5.290 -0.104 -2.106 1.999 -0.689 1.267 RESID 292 (P): ----- 0.551 ----- -0.441 -0.570 ----- RESID 293 (F): -2.985 0.202 1.147 1.177 1.780 -0.339 RESID 294 (L): -0.767 0.251 -0.319 -0.491 1.030 0.468 RESID 295 (K): 7.268 0.290 0.774 -1.674 2.683 0.176 RESID 296 (V): -0.201 0.355 -0.257 -0.682 0.024 0.556 RESID 297 (P): ----- -0.066 0.502 0.101 -0.181 ----- RESID 298 (G): 3.098 ----- 1.224 0.762 ----- 0.707 RESID 299 (G): 2.163 ----- 1.275 -0.114 ----- 0.656 RESID 300 (L): -0.173 -0.101 1.067 0.639 0.151 -0.030 RESID 301 (E): 2.581 -0.228 1.031 1.454 -1.343 0.757 RESID 302 (H): 2.646 -0.283 0.572 0.873 -0.920 -0.139 DATA CS_STAT_INFO N RMS: 2.828 ppm Count: 84 Average Difference: -0.394 +/- 2.817 ppm DATA CS_STAT_INFO HA RMS: 0.268 ppm Count: 94 Average Difference: 0.013 +/- 0.269 ppm DATA CS_STAT_INFO C RMS: 1.073 ppm Count: 73 Average Difference: 0.008 +/- 1.080 ppm DATA CS_STAT_INFO CA RMS: 1.296 ppm Count: 90 Average Difference: -0.073 +/- 1.301 ppm DATA CS_STAT_INFO CB RMS: 1.164 ppm Count: 84 Average Difference: -0.156 +/- 1.160 ppm DATA CS_STAT_INFO HN RMS: 0.496 ppm Count: 85 Average Difference: -0.170 +/- 0.469 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 213 (I): N 123.936 123.936 122.623 1.313 RESID 213 (I): HA 4.174 4.174 4.635 -0.461 RESID 213 (I): C 175.933 175.933 175.147 0.786 RESID 213 (I): CA 60.955 60.955 59.802 1.153 RESID 213 (I): CB 38.605 38.605 40.234 -1.629 RESID 213 (I): H 8.501 8.501 8.234 0.267 RESID 214 (R): N 126.456 126.456 122.866 3.590 RESID 214 (R): HA 4.421 4.421 4.801 -0.380 RESID 214 (R): C 175.884 175.884 175.426 0.458 RESID 214 (R): CA 55.888 55.888 55.487 0.401 RESID 214 (R): CB 30.889 30.889 30.849 0.040 RESID 214 (R): H 8.578 8.578 8.441 0.137 RESID 215 (R): N 123.448 123.448 121.406 2.042 RESID 215 (R): HA 4.314 4.314 4.453 -0.139 RESID 215 (R): C 175.825 175.825 176.173 -0.348 RESID 215 (R): CA 55.983 55.983 56.879 -0.896 RESID 215 (R): CB 30.933 30.933 31.064 -0.130 RESID 215 (R): H 8.566 8.566 8.609 -0.043 RESID 216 (R): N 122.366 122.366 118.020 4.346 RESID 216 (R): HA 4.373 4.373 4.511 -0.138 RESID 216 (R): C 175.759 175.759 175.006 0.753 RESID 216 (R): CA 55.992 55.992 55.315 0.677 RESID 216 (R): CB 30.981 30.981 31.014 -0.033 RESID 216 (R): H 8.487 8.487 7.596 0.891 RESID 217 (Y): N 121.206 121.206 117.100 4.106 RESID 217 (Y): HA 4.625 4.625 4.762 -0.137 RESID 217 (Y): C 175.276 175.276 175.394 -0.118 RESID 217 (Y): CA 57.594 57.594 56.715 0.879 RESID 217 (Y): CB 39.016 39.016 38.596 0.419 RESID 217 (Y): H 8.400 8.400 8.302 0.098 RESID 218 (N): N 120.537 120.537 121.620 -1.083 RESID 218 (N): HA 4.754 4.754 4.593 0.161 RESID 218 (N): C 175.283 175.283 174.797 0.486 RESID 218 (N): CA 52.790 52.790 53.439 -0.649 RESID 218 (N): CB 38.963 38.963 36.824 2.139 RESID 218 (N): H 8.596 8.596 8.055 0.541 RESID 219 (M): N 121.169 121.169 123.895 -2.726 RESID 219 (M): HA 4.340 4.340 4.442 -0.102 RESID 219 (M): C 176.606 176.606 176.695 -0.089 RESID 219 (M): CA 56.627 56.627 57.606 -0.979 RESID 219 (M): CB 32.148 32.148 32.879 -0.731 RESID 219 (M): H 8.497 8.497 7.940 0.557 RESID 220 (A): N 122.833 122.833 123.216 -0.383 RESID 220 (A): HA 4.238 4.238 3.985 0.253 RESID 220 (A): C 178.397 178.397 178.312 0.085 RESID 220 (A): CA 53.666 53.666 55.753 -2.087 RESID 220 (A): CB 18.820 18.820 17.533 1.287 RESID 220 (A): H 8.360 8.360 8.589 -0.229 RESID 221 (D): N 118.716 118.716 116.773 1.943 RESID 221 (D): HA 4.539 4.539 4.465 0.074 RESID 221 (D): C 177.103 177.103 178.158 -1.055 RESID 221 (D): CA 55.298 55.298 56.639 -1.341 RESID 221 (D): CB 40.841 40.841 39.984 0.857 RESID 221 (D): H 8.148 8.148 8.708 -0.560 RESID 222 (L): N 121.512 121.512 121.408 0.104 RESID 222 (L): HA 4.274 4.274 4.196 0.078 RESID 222 (L): C 178.323 178.323 178.425 -0.102 RESID 222 (L): CA 56.407 56.407 57.203 -0.796 RESID 222 (L): CB 41.914 41.914 41.950 -0.036 RESID 222 (L): H 8.061 8.061 7.373 0.688 RESID 223 (L): N 120.847 120.847 121.087 -0.240 RESID 223 (L): HA 4.289 4.289 3.985 0.304 RESID 223 (L): C 178.216 178.216 178.564 -0.348 RESID 223 (L): CA 56.268 56.268 58.009 -1.741 RESID 223 (L): CB 41.785 41.785 41.867 -0.082 RESID 223 (L): H 8.125 8.125 8.396 -0.271 RESID 224 (M): N 119.639 119.639 117.200 2.439 RESID 224 (M): C 177.185 177.185 178.221 -1.036 RESID 224 (M): CA 56.521 56.521 59.442 -2.921 RESID 224 (M): CB 33.235 33.235 32.071 1.165 RESID 224 (M): H 8.120 8.120 8.353 -0.233 RESID 225 (E): N 121.352 121.352 120.642 0.710 RESID 225 (E): HA 4.258 4.258 4.008 0.250 RESID 225 (E): CA 57.389 57.389 59.776 -2.387 RESID 225 (E): CB 29.980 29.980 29.082 0.897 RESID 225 (E): H 8.439 8.439 8.072 0.367 RESID 226 (K): N 121.603 121.603 119.029 2.574 RESID 226 (K): HA 4.339 4.339 4.139 0.200 RESID 226 (K): C 176.938 176.938 179.235 -2.297 RESID 226 (K): CA 57.020 57.020 58.039 -1.019 RESID 226 (K): CB 32.695 32.695 31.905 0.790 RESID 226 (K): H 8.296 8.296 7.526 0.770 RESID 227 (L): N 122.519 122.519 121.008 1.511 RESID 227 (L): HA 4.341 4.341 3.962 0.379 RESID 227 (L): C 178.318 178.318 178.843 -0.525 RESID 227 (L): CA 56.151 56.151 58.342 -2.191 RESID 227 (L): CB 42.171 42.171 40.971 1.200 RESID 227 (L): H 8.272 8.272 8.368 -0.096 RESID 228 (E): N 120.802 120.802 117.581 3.221 RESID 228 (E): HA 4.078 4.078 3.829 0.249 RESID 228 (E): C 178.315 178.315 178.877 -0.562 RESID 228 (E): CA 57.718 57.718 59.382 -1.664 RESID 228 (E): CB 30.110 30.110 28.837 1.273 RESID 228 (E): H 8.341 8.341 8.624 -0.283 RESID 229 (Q): N 120.935 120.935 120.186 0.749 RESID 229 (Q): HA 4.265 4.265 3.943 0.322 RESID 229 (Q): CA 57.280 57.280 59.217 -1.937 RESID 229 (Q): CB 29.470 29.470 28.762 0.708 RESID 229 (Q): H 8.516 8.516 7.846 0.670 RESID 230 (D): N 118.703 118.703 120.479 -1.776 RESID 230 (D): HA 4.606 4.606 4.450 0.156 RESID 230 (D): CA 55.923 55.923 57.151 -1.228 RESID 230 (D): H 8.194 8.194 7.969 0.225 RESID 231 (L): HA 4.318 4.318 3.917 0.401 RESID 231 (L): CA 58.827 58.827 58.458 0.369 RESID 231 (L): CB 42.389 42.389 41.860 0.529 RESID 231 (L): H 8.306 8.306 8.561 -0.255 RESID 232 (V): N 117.552 117.552 118.374 -0.822 RESID 232 (V): HA 3.288 3.288 3.577 -0.289 RESID 232 (V): C 179.588 179.588 177.568 2.020 RESID 232 (V): CA 66.798 66.798 66.581 0.217 RESID 232 (V): CB 31.123 31.123 31.747 -0.624 RESID 232 (V): H 8.179 8.179 8.132 0.047 RESID 233 (S): N 118.690 118.690 117.173 1.517 RESID 233 (S): HA 4.062 4.062 4.118 -0.056 RESID 233 (S): CA 57.294 57.294 62.450 -5.156 RESID 233 (S): CB 62.341 62.341 62.751 -0.410 RESID 233 (S): H 8.404 8.404 7.815 0.589 RESID 234 (R): N 121.871 121.871 121.063 0.808 RESID 234 (R): HA 4.305 4.305 4.061 0.244 RESID 234 (R): C 179.906 179.906 178.578 1.328 RESID 234 (R): CA 58.256 58.256 58.182 0.074 RESID 234 (R): CB 29.983 29.983 29.399 0.584 RESID 234 (R): H 8.311 8.311 8.309 0.002 RESID 235 (V): N 122.011 122.011 119.520 2.491 RESID 235 (V): HA 3.836 3.836 3.698 0.138 RESID 235 (V): C 178.328 178.328 178.092 0.236 RESID 235 (V): CA 67.740 67.740 66.759 0.981 RESID 235 (V): CB 31.402 31.402 31.188 0.214 RESID 235 (V): H 9.125 9.125 8.455 0.670 RESID 236 (T): N 117.768 117.768 116.585 1.183 RESID 236 (T): HA 3.885 3.885 3.929 -0.044 RESID 236 (T): C 175.954 175.954 176.653 -0.699 RESID 236 (T): CA 67.753 67.753 67.589 0.164 RESID 236 (T): CB 68.266 68.266 68.364 -0.098 RESID 236 (T): H 8.283 8.283 8.255 0.028 RESID 237 (E): N 121.497 121.497 121.186 0.311 RESID 237 (E): HA 3.926 3.926 3.946 -0.020 RESID 237 (E): C 178.530 178.530 178.789 -0.259 RESID 237 (E): CA 59.641 59.641 59.565 0.076 RESID 237 (E): CB 29.328 29.328 29.054 0.274 RESID 237 (E): H 8.063 8.063 7.972 0.091 RESID 238 (C): N 115.392 115.392 117.886 -2.494 RESID 238 (C): HA 3.668 3.668 4.129 -0.461 RESID 238 (C): C 176.940 176.940 177.378 -0.438 RESID 238 (C): CA 63.692 63.692 64.523 -0.831 RESID 238 (C): CB 25.734 25.734 27.238 -1.504 RESID 238 (C): H 7.445 7.445 8.548 -1.103 RESID 239 (L): N 120.825 120.825 119.100 1.725 RESID 239 (L): HA 4.031 4.031 4.145 -0.114 RESID 239 (L): C 177.743 177.743 179.479 -1.736 RESID 239 (L): CA 58.748 58.748 57.732 1.016 RESID 239 (L): CB 41.639 41.639 41.098 0.541 RESID 239 (L): H 8.436 8.436 8.176 0.260 RESID 240 (T): N 103.045 103.045 112.259 -9.214 RESID 240 (T): HA 4.392 4.392 4.202 0.190 RESID 240 (T): C 176.271 176.271 175.658 0.613 RESID 240 (T): CA 63.086 63.086 65.063 -1.977 RESID 240 (T): CB 68.947 68.947 69.057 -0.110 RESID 240 (T): H 8.104 8.104 7.831 0.273 RESID 241 (T): N 112.096 112.096 113.196 -1.100 RESID 241 (T): HA 4.280 4.280 4.143 0.137 RESID 241 (T): C 175.165 175.165 174.933 0.232 RESID 241 (T): CA 64.388 64.388 63.988 0.400 RESID 241 (T): CB 70.189 70.189 68.971 1.218 RESID 241 (T): H 7.548 7.548 7.440 0.108 RESID 242 (V): N 124.601 124.601 124.571 0.030 RESID 242 (V): HA 3.975 3.975 4.133 -0.158 RESID 242 (V): C 175.733 175.733 177.067 -1.334 RESID 242 (V): CA 62.642 62.642 62.350 0.292 RESID 242 (V): CB 30.538 30.538 32.440 -1.902 RESID 242 (V): H 7.697 7.697 7.261 0.436 RESID 243 (K): N 128.545 128.545 129.171 -0.626 RESID 243 (K): HA 4.035 4.035 4.030 0.005 RESID 243 (K): C 177.865 177.865 176.675 1.190 RESID 243 (K): CA 58.658 58.658 58.906 -0.248 RESID 243 (K): CB 32.251 32.251 31.547 0.704 RESID 243 (K): H 8.505 8.505 8.916 -0.411 RESID 244 (S): N 119.187 119.187 112.852 6.335 RESID 244 (S): HA 4.128 4.128 4.425 -0.297 RESID 244 (S): CA 61.614 61.614 59.860 1.754 RESID 244 (S): CB 63.744 63.744 63.905 -0.161 RESID 244 (S): H 8.803 8.803 8.058 0.745 RESID 245 (V): N 126.055 126.055 122.307 3.748 RESID 245 (V): HA 4.293 4.293 4.084 0.209 RESID 245 (V): C 175.540 175.540 174.930 0.610 RESID 245 (V): CA 63.466 63.466 61.844 1.622 RESID 245 (V): CB 30.417 30.417 31.456 -1.039 RESID 245 (V): H 8.309 8.309 7.650 0.659 RESID 246 (N): N 126.742 126.742 125.222 1.520 RESID 246 (N): HA 5.160 5.160 4.951 0.209 RESID 246 (N): C 177.384 177.384 176.046 1.338 RESID 246 (N): CA 51.109 51.109 52.532 -1.423 RESID 246 (N): CB 40.766 40.766 40.424 0.342 RESID 246 (N): H 9.199 9.199 9.242 -0.043 RESID 247 (K): N 118.492 118.492 120.981 -2.489 RESID 247 (K): HA 3.895 3.895 4.089 -0.194 RESID 247 (K): C 178.943 178.943 178.532 0.411 RESID 247 (K): CA 60.542 60.542 59.506 1.036 RESID 247 (K): CB 32.102 32.102 32.533 -0.431 RESID 247 (K): H 8.651 8.651 8.707 -0.056 RESID 248 (T): N 119.277 119.277 113.382 5.895 RESID 248 (T): HA 4.039 4.039 4.376 -0.337 RESID 248 (T): CA 66.538 66.538 65.084 1.454 RESID 248 (T): CB 68.148 68.148 68.417 -0.269 RESID 248 (T): H 8.176 8.176 8.251 -0.075 RESID 249 (D): N 124.062 124.062 120.912 3.150 RESID 249 (D): HA 4.353 4.353 4.427 -0.074 RESID 249 (D): C 178.531 178.531 178.554 -0.023 RESID 249 (D): CA 57.049 57.049 58.187 -1.138 RESID 249 (D): CB 41.278 41.278 40.651 0.627 RESID 249 (D): H 8.638 8.638 8.366 0.272 RESID 250 (S): N 113.611 113.611 115.801 -2.190 RESID 250 (S): HA 3.980 3.980 4.119 -0.139 RESID 250 (S): CA 62.812 62.812 62.306 0.506 RESID 250 (S): CB 69.373 69.373 63.044 6.329 RESID 250 (S): H 8.257 8.257 8.353 -0.096 RESID 251 (Q): N 120.288 120.288 119.282 1.006 RESID 251 (Q): HA 3.950 3.950 4.058 -0.108 RESID 251 (Q): C 178.815 178.815 177.924 0.891 RESID 251 (Q): CA 59.334 59.334 58.669 0.665 RESID 251 (Q): CB 27.866 27.866 28.058 -0.193 RESID 251 (Q): H 7.813 7.813 8.366 -0.553 RESID 252 (T): N 117.484 117.484 117.817 -0.333 RESID 252 (T): HA 4.030 4.030 4.020 0.010 RESID 252 (T): CA 66.031 66.031 66.324 -0.293 RESID 252 (T): CB 68.304 68.304 68.540 -0.236 RESID 252 (T): H 8.338 8.338 7.598 0.740 RESID 253 (L): N 125.619 125.619 121.788 3.831 RESID 253 (L): HA 4.115 4.115 4.023 0.092 RESID 253 (L): C 178.697 178.697 178.759 -0.062 RESID 253 (L): CA 58.994 58.994 57.483 1.511 RESID 253 (L): CB 42.185 42.185 41.355 0.830 RESID 253 (L): H 8.713 8.713 7.705 1.008 RESID 254 (L): N 118.472 118.472 119.882 -1.410 RESID 254 (L): HA 4.304 4.304 4.027 0.277 RESID 254 (L): CA 57.430 57.430 57.785 -0.355 RESID 254 (L): CB 41.043 41.043 41.824 -0.781 RESID 254 (L): H 8.357 8.357 8.044 0.313 RESID 255 (T): N 111.266 111.266 111.378 -0.112 RESID 255 (T): HA 4.181 4.181 4.047 0.134 RESID 255 (T): C 175.525 175.525 175.878 -0.353 RESID 255 (T): CA 64.715 64.715 65.418 -0.703 RESID 255 (T): CB 68.863 68.863 68.881 -0.018 RESID 255 (T): H 7.962 7.962 8.169 -0.207 RESID 256 (T): N 117.728 117.728 114.812 2.916 RESID 256 (T): HA 3.929 3.929 4.119 -0.190 RESID 256 (T): C 174.296 174.296 175.336 -1.040 RESID 256 (T): CA 66.052 66.052 64.311 1.741 RESID 256 (T): CB 69.328 69.328 69.194 0.134 RESID 256 (T): H 7.800 7.800 7.447 0.353 RESID 257 (F): N 118.198 118.198 116.678 1.520 RESID 257 (F): HA 4.626 4.626 4.793 -0.167 RESID 257 (F): CA 59.201 59.201 56.970 2.231 RESID 257 (F): CB 40.514 40.514 40.173 0.341 RESID 257 (F): H 8.217 8.217 7.689 0.528 RESID 258 (G): N 107.174 107.174 109.634 -2.460 RESID 258 (G): C 172.689 172.689 174.108 -1.419 RESID 258 (G): CA 47.182 47.182 46.162 1.020 RESID 258 (G): H 8.279 8.279 7.963 0.316 RESID 259 (S): N 110.957 110.957 113.200 -2.243 RESID 259 (S): HA 4.604 4.604 4.752 -0.148 RESID 259 (S): C 174.484 174.484 173.853 0.631 RESID 259 (S): CA 55.946 55.946 57.004 -1.058 RESID 259 (S): CB 66.156 66.156 65.069 1.087 RESID 259 (S): H 7.560 7.560 7.789 -0.229 RESID 260 (L): N 124.466 124.466 123.488 0.978 RESID 260 (L): HA 4.164 4.164 4.526 -0.362 RESID 260 (L): CA 57.763 57.763 57.176 0.587 RESID 260 (L): CB 40.402 40.402 42.538 -2.136 RESID 260 (L): H 10.469 10.469 8.736 1.733 RESID 261 (E): N 118.605 118.605 119.431 -0.826 RESID 261 (E): HA 3.449 3.449 3.916 -0.467 RESID 261 (E): C 177.548 177.548 178.544 -0.996 RESID 261 (E): CA 60.038 60.038 59.339 0.699 RESID 261 (E): CB 29.792 29.792 28.018 1.774 RESID 261 (E): H 8.022 8.022 8.764 -0.742 RESID 262 (Q): N 117.616 117.616 118.568 -0.952 RESID 262 (Q): HA 4.102 4.102 3.985 0.117 RESID 262 (Q): C 178.041 178.041 177.512 0.529 RESID 262 (Q): CA 58.323 58.323 57.968 0.356 RESID 262 (Q): CB 29.370 29.370 27.627 1.743 RESID 262 (Q): H 7.821 7.821 8.232 -0.411 RESID 263 (L): N 122.354 122.354 120.284 2.070 RESID 263 (L): HA 3.234 3.234 4.122 -0.888 RESID 263 (L): C 177.994 177.994 179.098 -1.104 RESID 263 (L): CA 58.293 58.293 58.172 0.121 RESID 263 (L): CB 42.457 42.457 42.566 -0.109 RESID 263 (L): H 7.695 7.695 7.678 0.017 RESID 264 (I): N 117.795 117.795 120.076 -2.281 RESID 264 (I): HA 3.325 3.325 3.843 -0.518 RESID 264 (I): CA 64.763 64.763 62.955 1.808 RESID 264 (I): CB 38.056 38.056 37.593 0.463 RESID 264 (I): H 8.336 8.336 7.910 0.426 RESID 265 (A): N 117.638 117.638 120.738 -3.100 RESID 265 (A): HA 4.237 4.237 4.348 -0.111 RESID 265 (A): C 177.359 177.359 176.784 0.575 RESID 265 (A): CA 52.409 52.409 51.890 0.519 RESID 265 (A): CB 19.047 19.047 19.139 -0.092 RESID 265 (A): H 7.208 7.208 7.824 -0.616 RESID 266 (A): N 122.167 122.167 121.842 0.325 RESID 266 (A): HA 4.370 4.370 4.517 -0.147 RESID 266 (A): C 177.988 177.988 176.526 1.462 RESID 266 (A): CA 52.459 52.459 51.320 1.139 RESID 266 (A): CB 19.779 19.779 20.183 -0.404 RESID 266 (A): H 7.123 7.123 7.327 -0.204 RESID 267 (S): N 118.003 118.003 115.525 2.478 RESID 267 (S): HA 4.584 4.584 4.714 -0.130 RESID 267 (S): CA 56.929 56.929 56.765 0.164 RESID 267 (S): CB 65.366 65.366 64.965 0.401 RESID 267 (S): H 9.146 9.146 8.479 0.667 RESID 268 (R): N 121.004 121.004 120.626 0.378 RESID 268 (R): HA 3.498 3.498 3.991 -0.493 RESID 268 (R): C 178.710 178.710 178.039 0.671 RESID 268 (R): CA 60.221 60.221 60.285 -0.064 RESID 268 (R): CB 29.435 29.435 30.006 -0.572 RESID 268 (R): H 8.466 8.466 8.533 -0.067 RESID 269 (E): N 117.760 117.760 116.999 0.761 RESID 269 (E): HA 3.887 3.887 4.119 -0.232 RESID 269 (E): C 178.429 178.429 178.016 0.413 RESID 269 (E): CA 59.913 59.913 58.347 1.566 RESID 269 (E): CB 28.920 28.920 28.661 0.259 RESID 269 (E): H 8.391 8.391 8.409 -0.018 RESID 270 (D): N 119.993 119.993 120.637 -0.644 RESID 270 (D): HA 4.435 4.435 4.600 -0.165 RESID 270 (D): C 180.203 180.203 178.446 1.757 RESID 270 (D): CA 56.936 56.936 56.397 0.539 RESID 270 (D): CB 40.768 40.768 41.169 -0.401 RESID 270 (D): H 8.030 8.030 7.683 0.347 RESID 271 (L): N 119.376 119.376 119.978 -0.602 RESID 271 (L): HA 4.188 4.188 4.456 -0.268 RESID 271 (L): C 178.277 178.277 179.005 -0.728 RESID 271 (L): CA 58.252 58.252 57.293 0.959 RESID 271 (L): CB 42.541 42.541 42.253 0.288 RESID 271 (L): H 8.100 8.100 8.600 -0.500 RESID 272 (A): N 117.966 117.966 121.302 -3.336 RESID 272 (A): HA 3.861 3.861 4.535 -0.674 RESID 272 (A): C 178.564 178.564 178.755 -0.191 RESID 272 (A): CA 53.953 53.953 53.581 0.372 RESID 272 (A): CB 17.955 17.955 18.700 -0.745 RESID 272 (A): H 7.845 7.845 8.053 -0.208 RESID 273 (L): N 117.170 117.170 118.781 -1.611 RESID 273 (L): HA 4.276 4.276 4.252 0.024 RESID 273 (L): C 177.959 177.959 176.152 1.807 RESID 273 (L): CA 54.983 54.983 55.870 -0.887 RESID 273 (L): CB 42.333 42.333 42.315 0.018 RESID 273 (L): H 7.423 7.423 7.450 -0.027 RESID 274 (C): N 122.698 122.698 119.032 3.666 RESID 274 (C): HA 4.543 4.543 4.134 0.409 RESID 274 (C): C 173.427 173.427 173.298 0.129 RESID 274 (C): CA 58.375 58.375 59.411 -1.036 RESID 274 (C): CB 26.976 26.976 27.142 -0.166 RESID 274 (C): H 7.713 7.713 7.575 0.138 RESID 275 (P): HA 4.273 4.273 4.261 0.012 RESID 275 (P): C 177.271 177.271 177.409 -0.138 RESID 275 (P): CA 64.514 64.514 63.925 0.589 RESID 275 (P): CB 31.767 31.767 31.438 0.329 RESID 276 (G): N 111.211 111.211 113.362 -2.151 RESID 276 (G): C 174.184 174.184 173.980 0.204 RESID 276 (G): CA 45.670 45.670 45.935 -0.265 RESID 276 (G): H 8.757 8.757 8.550 0.207 RESID 277 (L): N 123.822 123.822 120.670 3.152 RESID 277 (L): HA 4.392 4.392 4.628 -0.236 RESID 277 (L): C 177.650 177.650 175.748 1.902 RESID 277 (L): CA 56.240 56.240 55.140 1.100 RESID 277 (L): CB 42.026 42.026 43.660 -1.634 RESID 277 (L): H 7.757 7.757 7.596 0.161 RESID 278 (G): N 107.079 107.079 105.007 2.072 RESID 278 (G): C 172.133 172.133 171.863 0.270 RESID 278 (G): CA 44.655 44.655 45.062 -0.407 RESID 278 (G): H 8.349 8.349 7.891 0.458 RESID 279 (P): HA 4.234 4.234 4.541 -0.307 RESID 279 (P): CA 65.293 65.293 64.084 1.209 RESID 279 (P): CB 31.886 31.886 32.810 -0.924 RESID 280 (Q): HA 4.248 4.248 4.101 0.147 RESID 280 (Q): CA 59.258 59.258 58.858 0.400 RESID 280 (Q): CB 28.178 28.178 28.064 0.115 RESID 281 (K): N 120.656 120.656 118.952 1.704 RESID 281 (K): HA 3.844 3.844 4.060 -0.216 RESID 281 (K): C 178.247 178.247 178.534 -0.287 RESID 281 (K): CA 60.208 60.208 58.991 1.217 RESID 281 (K): CB 33.451 33.451 31.068 2.383 RESID 281 (K): H 8.643 8.643 8.257 0.386 RESID 282 (A): N 117.707 117.707 121.979 -4.272 RESID 282 (A): HA 3.869 3.869 4.014 -0.145 RESID 282 (A): C 178.746 178.746 179.459 -0.713 RESID 282 (A): CA 55.582 55.582 55.183 0.399 RESID 282 (A): CB 18.835 18.835 18.353 0.482 RESID 282 (A): H 7.757 7.757 7.786 -0.029 RESID 283 (R): N 116.840 116.840 118.458 -1.618 RESID 283 (R): HA 3.882 3.882 4.070 -0.188 RESID 283 (R): C 177.481 177.481 179.213 -1.732 RESID 283 (R): CA 59.800 59.800 58.648 1.152 RESID 283 (R): CB 29.546 29.546 29.544 0.002 RESID 283 (R): H 7.676 7.676 7.613 0.063 RESID 284 (R): N 117.269 117.269 119.046 -1.777 RESID 284 (R): HA 4.189 4.189 4.234 -0.044 RESID 284 (R): C 179.412 179.412 178.953 0.459 RESID 284 (R): CA 59.349 59.349 57.849 1.500 RESID 284 (R): CB 30.477 30.477 29.552 0.925 RESID 284 (R): H 7.763 7.763 8.206 -0.443 RESID 285 (L): N 119.222 119.222 121.243 -2.021 RESID 285 (L): HA 4.169 4.169 4.019 0.150 RESID 285 (L): C 176.666 176.666 178.994 -2.328 RESID 285 (L): CA 57.716 57.716 58.281 -0.565 RESID 285 (L): CB 42.185 42.185 41.917 0.268 RESID 285 (L): H 8.380 8.380 8.512 -0.132 RESID 286 (F): N 118.854 118.854 119.620 -0.766 RESID 286 (F): HA 3.850 3.850 4.178 -0.328 RESID 286 (F): C 179.210 179.210 177.504 1.706 RESID 286 (F): CA 63.079 63.079 61.485 1.594 RESID 286 (F): CB 39.430 39.430 39.208 0.222 RESID 286 (F): H 8.647 8.647 8.538 0.109 RESID 287 (D): N 119.341 119.341 119.411 -0.070 RESID 287 (D): HA 4.611 4.611 4.394 0.217 RESID 287 (D): C 178.829 178.829 178.730 0.099 RESID 287 (D): CA 57.648 57.648 57.843 -0.195 RESID 287 (D): CB 39.437 39.437 41.042 -1.605 RESID 287 (D): H 8.803 8.803 7.975 0.828 RESID 288 (V): N 121.334 121.334 117.804 3.530 RESID 288 (V): HA 3.596 3.596 3.827 -0.231 RESID 288 (V): C 175.922 175.922 177.762 -1.840 RESID 288 (V): CA 67.133 67.133 65.621 1.512 RESID 288 (V): CB 30.952 30.952 31.596 -0.644 RESID 288 (V): H 7.898 7.898 7.717 0.181 RESID 289 (L): N 113.845 113.845 117.833 -3.988 RESID 289 (L): HA 3.580 3.580 4.032 -0.452 RESID 289 (L): C 175.067 175.067 177.328 -2.261 RESID 289 (L): CA 55.429 55.429 56.566 -1.137 RESID 289 (L): CB 41.670 41.670 41.819 -0.149 RESID 289 (L): H 7.133 7.133 7.777 -0.644 RESID 290 (H): N 110.324 110.324 114.274 -3.950 RESID 290 (H): HA 4.445 4.445 4.564 -0.119 RESID 290 (H): C 175.218 175.218 174.420 0.798 RESID 290 (H): CA 56.054 56.054 55.070 0.984 RESID 290 (H): CB 30.283 30.283 30.312 -0.029 RESID 290 (H): H 7.344 7.344 7.434 -0.090 RESID 291 (E): N 126.466 126.466 121.004 5.462 RESID 291 (E): HA 4.442 4.442 4.738 -0.296 RESID 291 (E): C 172.740 172.740 174.597 -1.857 RESID 291 (E): CA 55.506 55.506 52.526 2.980 RESID 291 (E): CB 29.627 29.627 31.266 -1.639 RESID 291 (E): H 8.896 8.896 7.284 1.612 RESID 292 (P): HA 4.709 4.709 4.228 0.481 RESID 292 (P): CA 61.807 61.807 62.224 -0.417 RESID 292 (P): CB 31.722 31.722 32.316 -0.594 RESID 293 (F): N 117.379 117.379 121.197 -3.818 RESID 293 (F): HA 4.544 4.544 4.303 0.241 RESID 293 (F): C 177.464 177.464 176.624 0.840 RESID 293 (F): CA 61.451 61.451 60.401 1.050 RESID 293 (F): CB 40.333 40.333 38.451 1.882 RESID 293 (F): H 7.937 7.937 8.177 -0.240 RESID 294 (L): N 116.675 116.675 117.220 -0.545 RESID 294 (L): HA 4.732 4.732 4.469 0.263 RESID 294 (L): C 176.724 176.724 177.584 -0.860 RESID 294 (L): CA 54.095 54.095 54.630 -0.535 RESID 294 (L): CB 42.219 42.219 41.125 1.094 RESID 294 (L): H 8.218 8.218 7.828 0.390 RESID 295 (K): N 121.803 121.803 116.728 5.075 RESID 295 (K): HA 4.162 4.162 3.929 0.233 RESID 295 (K): C 176.701 176.701 175.484 1.217 RESID 295 (K): CA 57.369 57.369 58.669 -1.300 RESID 295 (K): CB 33.199 33.199 31.450 1.749 RESID 295 (K): H 8.133 8.133 7.902 0.231 RESID 296 (V): N 122.162 122.162 122.894 -0.732 RESID 296 (V): HA 4.446 4.446 4.343 0.103 RESID 296 (V): C 174.315 174.315 173.781 0.534 RESID 296 (V): CA 59.430 59.430 59.293 0.137 RESID 296 (V): CB 32.830 32.830 32.793 0.037 RESID 296 (V): H 8.307 8.307 7.716 0.591 RESID 297 (P): HA 4.433 4.433 4.543 -0.110 RESID 297 (P): C 177.516 177.516 176.851 0.665 RESID 297 (P): CA 63.390 63.390 62.427 0.963 RESID 297 (P): CB 32.062 32.062 32.316 -0.254 RESID 298 (G): N 109.482 109.482 111.656 -2.174 RESID 298 (G): C 174.776 174.776 174.433 0.343 RESID 298 (G): CA 45.311 45.311 44.511 0.800 RESID 298 (G): H 8.595 8.595 8.682 -0.087 RESID 299 (G): N 108.802 108.802 107.738 1.064 RESID 299 (G): C 174.255 174.255 174.498 -0.243 RESID 299 (G): CA 45.324 45.324 45.647 -0.323 RESID 299 (G): H 8.432 8.432 8.129 0.303 RESID 300 (L): N 121.362 121.362 120.722 0.640 RESID 300 (L): HA 4.330 4.330 4.279 0.051 RESID 300 (L): C 177.493 177.493 177.369 0.124 RESID 300 (L): CA 55.291 55.291 57.105 -1.814 RESID 300 (L): CB 42.214 42.214 42.698 -0.484 RESID 300 (L): H 8.271 8.271 8.323 -0.052 RESID 301 (E): N 121.269 121.269 115.466 5.803 RESID 301 (E): HA 4.210 4.210 4.510 -0.300 RESID 301 (E): C 176.203 176.203 175.682 0.521 RESID 301 (E): CA 56.688 56.688 55.374 1.314 RESID 301 (E): CB 30.066 30.066 31.555 -1.489 RESID 301 (E): H 8.573 8.573 7.398 1.175 RESID 302 (H): N 119.889 119.889 115.929 3.960 RESID 302 (H): HA 4.430 4.430 4.436 -0.006 RESID 302 (H): C 174.887 174.887 175.349 -0.462 RESID 302 (H): CA 56.443 56.443 57.316 -0.873 RESID 302 (H): CB 30.291 30.291 30.137 0.154 RESID 302 (H): H 8.358 8.358 8.827 -0.469 N HA C CA CB H RESID 214 (R): 3.590 -0.380 0.458 0.401 0.040 0.137 RESID 215 (R): 2.042 -0.139 -0.348 -0.896 -0.130 -0.043 RESID 216 (R): 4.346 -0.138 0.753 0.677 -0.033 0.891 RESID 217 (Y): 4.106 -0.137 -0.118 0.879 0.419 0.098 RESID 218 (N): -1.083 0.161 0.486 -0.649 2.139 0.541 RESID 219 (M): -2.726 -0.102 -0.089 -0.979 -0.731 0.557 RESID 220 (A): -0.383 0.253 0.085 -2.087 1.287 -0.229 RESID 221 (D): 1.943 0.074 -1.055 -1.341 0.857 -0.560 RESID 222 (L): 0.104 0.078 -0.102 -0.796 -0.036 0.688 RESID 223 (L): -0.240 0.304 -0.348 -1.741 -0.082 -0.271 RESID 224 (M): 2.439 ----- -1.036 -2.921 1.165 -0.233 RESID 225 (E): 0.710 0.250 ----- -2.387 0.897 0.367 RESID 226 (K): 2.574 0.200 -2.297 -1.019 0.790 0.770 RESID 227 (L): 1.511 0.379 -0.525 -2.191 1.200 -0.096 RESID 228 (E): 3.221 0.249 -0.562 -1.664 1.273 -0.283 RESID 229 (Q): 0.749 0.322 ----- -1.937 0.708 0.670 RESID 230 (D): -1.776 0.156 ----- -1.228 ----- 0.225 RESID 231 (L): ----- 0.401 ----- 0.369 0.529 -0.255 RESID 232 (V): -0.822 -0.289 2.020 0.217 -0.624 0.047 RESID 233 (S): 1.517 -0.056 ----- -5.156 -0.410 0.589 RESID 234 (R): 0.808 0.244 1.328 0.074 0.584 0.002 RESID 235 (V): 2.491 0.138 0.236 0.981 0.214 0.670 RESID 236 (T): 1.183 -0.044 -0.699 0.164 -0.098 0.028 RESID 237 (E): 0.311 -0.020 -0.259 0.076 0.274 0.091 RESID 238 (C): -2.494 -0.461 -0.438 -0.831 -1.504 -1.103 RESID 239 (L): 1.725 -0.114 -1.736 1.016 0.541 0.260 RESID 240 (T): -9.214 0.190 0.613 -1.977 -0.110 0.273 RESID 241 (T): -1.100 0.137 0.232 0.400 1.218 0.108 RESID 242 (V): 0.030 -0.158 -1.334 0.292 -1.902 0.436 RESID 243 (K): -0.626 0.005 1.190 -0.248 0.704 -0.411 RESID 244 (S): 6.335 -0.297 ----- 1.754 -0.161 0.745 RESID 245 (V): 3.748 0.209 0.610 1.622 -1.039 0.659 RESID 246 (N): 1.520 0.209 1.338 -1.423 0.342 -0.043 RESID 247 (K): -2.489 -0.194 0.411 1.036 -0.431 -0.056 RESID 248 (T): 5.895 -0.337 ----- 1.454 -0.269 -0.075 RESID 249 (D): 3.150 -0.074 -0.023 -1.138 0.627 0.272 RESID 250 (S): -2.190 -0.139 ----- 0.506 6.329 -0.096 RESID 251 (Q): 1.006 -0.108 0.891 0.665 -0.193 -0.553 RESID 252 (T): -0.333 0.010 ----- -0.293 -0.236 0.740 RESID 253 (L): 3.831 0.092 -0.062 1.511 0.830 1.008 RESID 254 (L): -1.410 0.277 ----- -0.355 -0.781 0.313 RESID 255 (T): -0.112 0.134 -0.353 -0.703 -0.018 -0.207 RESID 256 (T): 2.916 -0.190 -1.040 1.741 0.134 0.353 RESID 257 (F): 1.520 -0.167 ----- 2.231 0.341 0.528 RESID 258 (G): -2.460 ----- -1.419 1.020 ----- 0.316 RESID 259 (S): -2.243 -0.148 0.631 -1.058 1.087 -0.229 RESID 260 (L): 0.978 -0.362 ----- 0.587 -2.136 1.733 RESID 261 (E): -0.826 -0.467 -0.996 0.699 1.774 -0.742 RESID 262 (Q): -0.952 0.117 0.529 0.356 1.743 -0.411 RESID 263 (L): 2.070 -0.888 -1.104 0.121 -0.109 0.017 RESID 264 (I): -2.281 -0.518 ----- 1.808 0.463 0.426 RESID 265 (A): -3.100 -0.111 0.575 0.519 -0.092 -0.616 RESID 266 (A): 0.325 -0.147 1.462 1.139 -0.404 -0.204 RESID 267 (S): 2.478 -0.130 ----- 0.164 0.401 0.667 RESID 268 (R): 0.378 -0.493 0.671 -0.064 -0.572 -0.067 RESID 269 (E): 0.761 -0.232 0.413 1.566 0.259 -0.018 RESID 270 (D): -0.644 -0.165 1.757 0.539 -0.401 0.347 RESID 271 (L): -0.602 -0.268 -0.728 0.959 0.288 -0.500 RESID 272 (A): -3.336 -0.674 -0.191 0.372 -0.745 -0.208 RESID 273 (L): -1.611 0.024 1.807 -0.887 0.018 -0.027 RESID 274 (C): 3.666 0.409 0.129 -1.036 -0.166 0.138 RESID 275 (P): ----- 0.012 -0.138 0.589 0.329 ----- RESID 276 (G): -2.151 ----- 0.204 -0.265 ----- 0.207 RESID 277 (L): 3.152 -0.236 1.902 1.100 -1.634 0.161 RESID 278 (G): 2.072 ----- 0.270 -0.407 ----- 0.458 RESID 279 (P): ----- -0.307 ----- 1.209 -0.924 ----- RESID 280 (Q): ----- 0.147 ----- 0.400 0.115 ----- RESID 281 (K): 1.704 -0.216 -0.287 1.217 2.383 0.386 RESID 282 (A): -4.272 -0.145 -0.713 0.399 0.482 -0.029 RESID 283 (R): -1.618 -0.188 -1.732 1.152 0.002 0.063 RESID 284 (R): -1.777 -0.044 0.459 1.500 0.925 -0.443 RESID 285 (L): -2.021 0.150 -2.328 -0.565 0.268 -0.132 RESID 286 (F): -0.766 -0.328 1.706 1.594 0.222 0.109 RESID 287 (D): -0.070 0.217 0.099 -0.195 -1.605 0.828 RESID 288 (V): 3.530 -0.231 -1.840 1.512 -0.644 0.181 RESID 289 (L): -3.988 -0.452 -2.261 -1.137 -0.149 -0.644 RESID 290 (H): -3.950 -0.119 0.798 0.984 -0.029 -0.090 RESID 291 (E): 5.462 -0.296 -1.857 2.980 -1.639 1.612 RESID 292 (P): ----- 0.481 ----- -0.417 -0.594 ----- RESID 293 (F): -3.818 0.241 0.840 1.050 1.882 -0.240 RESID 294 (L): -0.545 0.263 -0.860 -0.535 1.094 0.390 RESID 295 (K): 5.075 0.233 1.217 -1.300 1.749 0.231 RESID 296 (V): -0.732 0.103 0.534 0.137 0.037 0.591 RESID 297 (P): ----- -0.110 0.665 0.963 -0.254 ----- RESID 298 (G): -2.174 ----- 0.343 0.800 ----- -0.087 RESID 299 (G): 1.064 ----- -0.243 -0.323 ----- 0.303 RESID 300 (L): 0.640 0.051 0.124 -1.814 -0.484 -0.052 RESID 301 (E): 5.803 -0.300 0.521 1.314 -1.489 1.175 RESID 302 (H): 3.960 -0.006 -0.462 -0.873 0.154 -0.469 DATA CS_STAT_INFO N RMS: 2.745 ppm Count: 84 Average Difference: -0.438 +/- 2.726 ppm DATA CS_STAT_INFO HA RMS: 0.279 ppm Count: 94 Average Difference: 0.034 +/- 0.278 ppm DATA CS_STAT_INFO C RMS: 1.016 ppm Count: 73 Average Difference: 0.007 +/- 1.023 ppm DATA CS_STAT_INFO CA RMS: 1.290 ppm Count: 90 Average Difference: -0.035 +/- 1.297 ppm DATA CS_STAT_INFO CB RMS: 1.146 ppm Count: 84 Average Difference: -0.174 +/- 1.139 ppm DATA CS_STAT_INFO HN RMS: 0.508 ppm Count: 85 Average Difference: -0.152 +/- 0.488 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 213 (I): N 123.936 123.936 122.225 1.711 RESID 213 (I): HA 4.174 4.174 4.155 0.019 RESID 213 (I): C 175.933 175.933 176.643 -0.710 RESID 213 (I): CA 60.955 60.955 61.459 -0.504 RESID 213 (I): CB 38.605 38.605 38.618 -0.013 RESID 213 (I): H 8.501 8.501 8.433 0.068 RESID 214 (R): N 126.456 126.456 122.041 4.415 RESID 214 (R): HA 4.421 4.421 4.571 -0.150 RESID 214 (R): C 175.884 175.884 174.718 1.166 RESID 214 (R): CA 55.888 55.888 55.681 0.207 RESID 214 (R): CB 30.889 30.889 30.776 0.113 RESID 214 (R): H 8.578 8.578 8.071 0.507 RESID 215 (R): N 123.448 123.448 124.114 -0.666 RESID 215 (R): HA 4.314 4.314 4.483 -0.169 RESID 215 (R): C 175.825 175.825 174.856 0.969 RESID 215 (R): CA 55.983 55.983 54.956 1.027 RESID 215 (R): CB 30.933 30.933 31.864 -0.931 RESID 215 (R): H 8.566 8.566 8.558 0.008 RESID 216 (R): N 122.366 122.366 121.083 1.283 RESID 216 (R): HA 4.373 4.373 4.440 -0.067 RESID 216 (R): C 175.759 175.759 175.649 0.110 RESID 216 (R): CA 55.992 55.992 55.867 0.125 RESID 216 (R): CB 30.981 30.981 30.444 0.537 RESID 216 (R): H 8.487 8.487 8.529 -0.042 RESID 217 (Y): N 121.206 121.206 117.789 3.417 RESID 217 (Y): HA 4.625 4.625 4.192 0.433 RESID 217 (Y): C 175.276 175.276 174.696 0.580 RESID 217 (Y): CA 57.594 57.594 58.031 -0.437 RESID 217 (Y): CB 39.016 39.016 37.541 1.475 RESID 217 (Y): H 8.400 8.400 8.485 -0.085 RESID 218 (N): N 120.537 120.537 120.218 0.319 RESID 218 (N): HA 4.754 4.754 4.905 -0.151 RESID 218 (N): C 175.283 175.283 176.168 -0.885 RESID 218 (N): CA 52.790 52.790 51.201 1.589 RESID 218 (N): CB 38.963 38.963 40.606 -1.643 RESID 218 (N): H 8.596 8.596 8.157 0.439 RESID 219 (M): N 121.169 121.169 120.817 0.352 RESID 219 (M): HA 4.340 4.340 4.306 0.034 RESID 219 (M): C 176.606 176.606 177.192 -0.586 RESID 219 (M): CA 56.627 56.627 59.015 -2.388 RESID 219 (M): CB 32.148 32.148 32.884 -0.736 RESID 219 (M): H 8.497 8.497 8.713 -0.216 RESID 220 (A): N 122.833 122.833 120.963 1.870 RESID 220 (A): HA 4.238 4.238 3.957 0.281 RESID 220 (A): C 178.397 178.397 179.237 -0.840 RESID 220 (A): CA 53.666 53.666 55.313 -1.647 RESID 220 (A): CB 18.820 18.820 17.851 0.969 RESID 220 (A): H 8.360 8.360 8.364 -0.003 RESID 221 (D): N 118.716 118.716 119.193 -0.477 RESID 221 (D): HA 4.539 4.539 4.538 0.001 RESID 221 (D): C 177.103 177.103 178.410 -1.307 RESID 221 (D): CA 55.298 55.298 56.730 -1.432 RESID 221 (D): CB 40.841 40.841 41.090 -0.249 RESID 221 (D): H 8.148 8.148 7.737 0.411 RESID 222 (L): N 121.512 121.512 120.399 1.113 RESID 222 (L): HA 4.274 4.274 3.901 0.373 RESID 222 (L): C 178.323 178.323 179.059 -0.736 RESID 222 (L): CA 56.407 56.407 58.091 -1.684 RESID 222 (L): CB 41.914 41.914 41.871 0.043 RESID 222 (L): H 8.061 8.061 7.605 0.456 RESID 223 (L): N 120.847 120.847 119.046 1.801 RESID 223 (L): HA 4.289 4.289 3.906 0.383 RESID 223 (L): C 178.216 178.216 179.324 -1.108 RESID 223 (L): CA 56.268 56.268 57.881 -1.613 RESID 223 (L): CB 41.785 41.785 41.589 0.196 RESID 223 (L): H 8.125 8.125 8.522 -0.397 RESID 224 (M): N 119.639 119.639 116.830 2.809 RESID 224 (M): C 177.185 177.185 178.906 -1.721 RESID 224 (M): CA 56.521 56.521 57.021 -0.500 RESID 224 (M): CB 33.235 33.235 30.914 2.321 RESID 224 (M): H 8.120 8.120 8.048 0.072 RESID 225 (E): N 121.352 121.352 121.019 0.333 RESID 225 (E): HA 4.258 4.258 4.012 0.246 RESID 225 (E): CA 57.389 57.389 59.863 -2.474 RESID 225 (E): CB 29.980 29.980 29.614 0.366 RESID 225 (E): H 8.439 8.439 8.092 0.347 RESID 226 (K): N 121.603 121.603 119.681 1.922 RESID 226 (K): HA 4.339 4.339 4.091 0.248 RESID 226 (K): C 176.938 176.938 179.294 -2.356 RESID 226 (K): CA 57.020 57.020 58.079 -1.059 RESID 226 (K): CB 32.695 32.695 31.859 0.836 RESID 226 (K): H 8.296 8.296 7.893 0.403 RESID 227 (L): N 122.519 122.519 120.109 2.410 RESID 227 (L): HA 4.341 4.341 3.925 0.416 RESID 227 (L): C 178.318 178.318 178.683 -0.365 RESID 227 (L): CA 56.151 56.151 58.672 -2.521 RESID 227 (L): CB 42.171 42.171 41.609 0.562 RESID 227 (L): H 8.272 8.272 8.634 -0.362 RESID 228 (E): N 120.802 120.802 117.732 3.070 RESID 228 (E): HA 4.078 4.078 3.861 0.217 RESID 228 (E): C 178.315 178.315 178.852 -0.537 RESID 228 (E): CA 57.718 57.718 59.250 -1.532 RESID 228 (E): CB 30.110 30.110 28.956 1.153 RESID 228 (E): H 8.341 8.341 7.824 0.517 RESID 229 (Q): N 120.935 120.935 120.875 0.060 RESID 229 (Q): HA 4.265 4.265 3.992 0.273 RESID 229 (Q): CA 57.280 57.280 59.133 -1.853 RESID 229 (Q): CB 29.470 29.470 28.751 0.719 RESID 229 (Q): H 8.516 8.516 8.299 0.217 RESID 230 (D): N 118.703 118.703 120.779 -2.076 RESID 230 (D): HA 4.606 4.606 4.560 0.046 RESID 230 (D): CA 55.923 55.923 57.650 -1.727 RESID 230 (D): H 8.194 8.194 7.965 0.229 RESID 231 (L): HA 4.318 4.318 4.120 0.198 RESID 231 (L): CA 58.827 58.827 58.243 0.584 RESID 231 (L): CB 42.389 42.389 41.710 0.679 RESID 231 (L): H 8.306 8.306 8.303 0.003 RESID 232 (V): N 117.552 117.552 119.598 -2.046 RESID 232 (V): HA 3.288 3.288 3.614 -0.326 RESID 232 (V): C 179.588 179.588 177.779 1.809 RESID 232 (V): CA 66.798 66.798 66.315 0.483 RESID 232 (V): CB 31.123 31.123 31.211 -0.088 RESID 232 (V): H 8.179 8.179 8.510 -0.331 RESID 233 (S): N 118.690 118.690 116.273 2.417 RESID 233 (S): HA 4.062 4.062 4.136 -0.074 RESID 233 (S): CA 57.294 57.294 62.216 -4.922 RESID 233 (S): CB 62.341 62.341 62.598 -0.257 RESID 233 (S): H 8.404 8.404 8.399 0.005 RESID 234 (R): N 121.871 121.871 122.225 -0.354 RESID 234 (R): HA 4.305 4.305 4.169 0.136 RESID 234 (R): C 179.906 179.906 178.798 1.108 RESID 234 (R): CA 58.256 58.256 58.410 -0.154 RESID 234 (R): CB 29.983 29.983 29.820 0.163 RESID 234 (R): H 8.311 8.311 7.576 0.735 RESID 235 (V): N 122.011 122.011 119.853 2.158 RESID 235 (V): HA 3.836 3.836 3.623 0.213 RESID 235 (V): C 178.328 178.328 177.876 0.452 RESID 235 (V): CA 67.740 67.740 66.594 1.146 RESID 235 (V): CB 31.402 31.402 31.347 0.055 RESID 235 (V): H 9.125 9.125 8.261 0.864 RESID 236 (T): N 117.768 117.768 116.885 0.883 RESID 236 (T): HA 3.885 3.885 3.899 -0.014 RESID 236 (T): C 175.954 175.954 176.692 -0.738 RESID 236 (T): CA 67.753 67.753 67.457 0.296 RESID 236 (T): CB 68.266 68.266 68.618 -0.352 RESID 236 (T): H 8.283 8.283 8.531 -0.248 RESID 237 (E): N 121.497 121.497 120.722 0.775 RESID 237 (E): HA 3.926 3.926 4.082 -0.156 RESID 237 (E): C 178.530 178.530 178.898 -0.368 RESID 237 (E): CA 59.641 59.641 58.770 0.871 RESID 237 (E): CB 29.328 29.328 28.799 0.529 RESID 237 (E): H 8.063 8.063 7.867 0.196 RESID 238 (C): N 115.392 115.392 118.171 -2.779 RESID 238 (C): HA 3.668 3.668 4.122 -0.454 RESID 238 (C): C 176.940 176.940 177.275 -0.335 RESID 238 (C): CA 63.692 63.692 64.589 -0.897 RESID 238 (C): CB 25.734 25.734 27.392 -1.658 RESID 238 (C): H 7.445 7.445 8.381 -0.936 RESID 239 (L): N 120.825 120.825 119.106 1.719 RESID 239 (L): HA 4.031 4.031 4.206 -0.175 RESID 239 (L): C 177.743 177.743 179.413 -1.670 RESID 239 (L): CA 58.748 58.748 57.471 1.277 RESID 239 (L): CB 41.639 41.639 41.239 0.400 RESID 239 (L): H 8.436 8.436 8.146 0.290 RESID 240 (T): N 103.045 103.045 114.410 -11.365 RESID 240 (T): HA 4.392 4.392 4.148 0.244 RESID 240 (T): C 176.271 176.271 175.460 0.811 RESID 240 (T): CA 63.086 63.086 65.817 -2.731 RESID 240 (T): CB 68.947 68.947 68.861 0.086 RESID 240 (T): H 8.104 8.104 7.916 0.188 RESID 241 (T): N 112.096 112.096 112.748 -0.652 RESID 241 (T): HA 4.280 4.280 4.088 0.192 RESID 241 (T): C 175.165 175.165 174.976 0.189 RESID 241 (T): CA 64.388 64.388 63.764 0.624 RESID 241 (T): CB 70.189 70.189 68.789 1.400 RESID 241 (T): H 7.548 7.548 7.429 0.119 RESID 242 (V): N 124.601 124.601 124.149 0.452 RESID 242 (V): HA 3.975 3.975 4.092 -0.117 RESID 242 (V): C 175.733 175.733 177.141 -1.408 RESID 242 (V): CA 62.642 62.642 61.784 0.858 RESID 242 (V): CB 30.538 30.538 31.380 -0.842 RESID 242 (V): H 7.697 7.697 7.409 0.288 RESID 243 (K): N 128.545 128.545 128.081 0.464 RESID 243 (K): HA 4.035 4.035 4.043 -0.008 RESID 243 (K): C 177.865 177.865 176.440 1.425 RESID 243 (K): CA 58.658 58.658 58.853 -0.195 RESID 243 (K): CB 32.251 32.251 31.822 0.429 RESID 243 (K): H 8.505 8.505 8.803 -0.298 RESID 244 (S): N 119.187 119.187 114.525 4.662 RESID 244 (S): HA 4.128 4.128 4.444 -0.316 RESID 244 (S): CA 61.614 61.614 59.690 1.924 RESID 244 (S): CB 63.744 63.744 63.595 0.149 RESID 244 (S): H 8.803 8.803 7.977 0.826 RESID 245 (V): N 126.055 126.055 121.754 4.301 RESID 245 (V): HA 4.293 4.293 4.219 0.074 RESID 245 (V): C 175.540 175.540 174.806 0.734 RESID 245 (V): CA 63.466 63.466 62.393 1.073 RESID 245 (V): CB 30.417 30.417 32.647 -2.230 RESID 245 (V): H 8.309 8.309 7.821 0.488 RESID 246 (N): N 126.742 126.742 124.190 2.552 RESID 246 (N): HA 5.160 5.160 4.832 0.328 RESID 246 (N): C 177.384 177.384 176.024 1.360 RESID 246 (N): CA 51.109 51.109 51.962 -0.853 RESID 246 (N): CB 40.766 40.766 41.005 -0.239 RESID 246 (N): H 9.199 9.199 8.447 0.752 RESID 247 (K): N 118.492 118.492 120.987 -2.495 RESID 247 (K): HA 3.895 3.895 4.147 -0.252 RESID 247 (K): C 178.943 178.943 178.629 0.314 RESID 247 (K): CA 60.542 60.542 59.899 0.643 RESID 247 (K): CB 32.102 32.102 32.039 0.063 RESID 247 (K): H 8.651 8.651 8.742 -0.091 RESID 248 (T): N 119.277 119.277 113.517 5.760 RESID 248 (T): HA 4.039 4.039 4.097 -0.058 RESID 248 (T): CA 66.538 66.538 67.031 -0.493 RESID 248 (T): CB 68.148 68.148 68.129 0.019 RESID 248 (T): H 8.176 8.176 8.099 0.077 RESID 249 (D): N 124.062 124.062 120.747 3.315 RESID 249 (D): HA 4.353 4.353 4.449 -0.096 RESID 249 (D): C 178.531 178.531 178.250 0.281 RESID 249 (D): CA 57.049 57.049 57.731 -0.682 RESID 249 (D): CB 41.278 41.278 40.879 0.399 RESID 249 (D): H 8.638 8.638 8.282 0.356 RESID 250 (S): N 113.611 113.611 115.241 -1.630 RESID 250 (S): HA 3.980 3.980 4.086 -0.106 RESID 250 (S): CA 62.812 62.812 61.202 1.610 RESID 250 (S): CB 69.373 69.373 63.221 6.152 RESID 250 (S): H 8.257 8.257 8.327 -0.070 RESID 251 (Q): N 120.288 120.288 121.888 -1.600 RESID 251 (Q): HA 3.950 3.950 4.049 -0.099 RESID 251 (Q): C 178.815 178.815 177.763 1.052 RESID 251 (Q): CA 59.334 59.334 59.103 0.231 RESID 251 (Q): CB 27.866 27.866 28.468 -0.602 RESID 251 (Q): H 7.813 7.813 8.475 -0.662 RESID 252 (T): N 117.484 117.484 116.615 0.869 RESID 252 (T): HA 4.030 4.030 4.057 -0.027 RESID 252 (T): CA 66.031 66.031 65.839 0.192 RESID 252 (T): CB 68.304 68.304 68.618 -0.313 RESID 252 (T): H 8.338 8.338 7.524 0.814 RESID 253 (L): N 125.619 125.619 121.501 4.118 RESID 253 (L): HA 4.115 4.115 4.080 0.035 RESID 253 (L): C 178.697 178.697 178.379 0.318 RESID 253 (L): CA 58.994 58.994 56.901 2.092 RESID 253 (L): CB 42.185 42.185 40.523 1.662 RESID 253 (L): H 8.713 8.713 7.647 1.066 RESID 254 (L): N 118.472 118.472 119.269 -0.797 RESID 254 (L): HA 4.304 4.304 4.139 0.165 RESID 254 (L): CA 57.430 57.430 57.988 -0.558 RESID 254 (L): CB 41.043 41.043 41.663 -0.620 RESID 254 (L): H 8.357 8.357 8.252 0.105 RESID 255 (T): N 111.266 111.266 112.013 -0.747 RESID 255 (T): HA 4.181 4.181 4.127 0.054 RESID 255 (T): C 175.525 175.525 175.824 -0.299 RESID 255 (T): CA 64.715 64.715 65.461 -0.746 RESID 255 (T): CB 68.863 68.863 68.814 0.049 RESID 255 (T): H 7.962 7.962 7.648 0.314 RESID 256 (T): N 117.728 117.728 115.032 2.696 RESID 256 (T): HA 3.929 3.929 4.042 -0.113 RESID 256 (T): C 174.296 174.296 175.247 -0.951 RESID 256 (T): CA 66.052 66.052 64.140 1.912 RESID 256 (T): CB 69.328 69.328 69.150 0.178 RESID 256 (T): H 7.800 7.800 7.436 0.364 RESID 257 (F): N 118.198 118.198 116.534 1.664 RESID 257 (F): HA 4.626 4.626 4.809 -0.183 RESID 257 (F): CA 59.201 59.201 57.281 1.920 RESID 257 (F): CB 40.514 40.514 40.239 0.275 RESID 257 (F): H 8.217 8.217 7.725 0.492 RESID 258 (G): N 107.174 107.174 108.434 -1.260 RESID 258 (G): C 172.689 172.689 173.965 -1.276 RESID 258 (G): CA 47.182 47.182 46.160 1.022 RESID 258 (G): H 8.279 8.279 7.837 0.442 RESID 259 (S): N 110.957 110.957 112.793 -1.836 RESID 259 (S): HA 4.604 4.604 4.753 -0.149 RESID 259 (S): C 174.484 174.484 173.960 0.524 RESID 259 (S): CA 55.946 55.946 56.532 -0.586 RESID 259 (S): CB 66.156 66.156 65.322 0.834 RESID 259 (S): H 7.560 7.560 7.621 -0.061 RESID 260 (L): N 124.466 124.466 124.092 0.374 RESID 260 (L): HA 4.164 4.164 4.439 -0.275 RESID 260 (L): CA 57.763 57.763 57.082 0.681 RESID 260 (L): CB 40.402 40.402 42.732 -2.330 RESID 260 (L): H 10.469 10.469 8.617 1.852 RESID 261 (E): N 118.605 118.605 118.290 0.315 RESID 261 (E): HA 3.449 3.449 3.902 -0.453 RESID 261 (E): C 177.548 177.548 178.655 -1.107 RESID 261 (E): CA 60.038 60.038 59.350 0.688 RESID 261 (E): CB 29.792 29.792 28.626 1.166 RESID 261 (E): H 8.022 8.022 8.171 -0.149 RESID 262 (Q): N 117.616 117.616 117.963 -0.347 RESID 262 (Q): HA 4.102 4.102 4.068 0.034 RESID 262 (Q): C 178.041 178.041 177.568 0.473 RESID 262 (Q): CA 58.323 58.323 57.726 0.597 RESID 262 (Q): CB 29.370 29.370 28.263 1.107 RESID 262 (Q): H 7.821 7.821 8.016 -0.195 RESID 263 (L): N 122.354 122.354 121.193 1.161 RESID 263 (L): HA 3.234 3.234 3.910 -0.676 RESID 263 (L): C 177.994 177.994 178.752 -0.758 RESID 263 (L): CA 58.293 58.293 57.720 0.573 RESID 263 (L): CB 42.457 42.457 42.462 -0.005 RESID 263 (L): H 7.695 7.695 7.554 0.141 RESID 264 (I): N 117.795 117.795 119.561 -1.766 RESID 264 (I): HA 3.325 3.325 3.808 -0.483 RESID 264 (I): CA 64.763 64.763 62.949 1.814 RESID 264 (I): CB 38.056 38.056 37.520 0.536 RESID 264 (I): H 8.336 8.336 8.226 0.110 RESID 265 (A): N 117.638 117.638 120.102 -2.464 RESID 265 (A): HA 4.237 4.237 4.316 -0.079 RESID 265 (A): C 177.359 177.359 176.847 0.512 RESID 265 (A): CA 52.409 52.409 52.260 0.150 RESID 265 (A): CB 19.047 19.047 19.160 -0.113 RESID 265 (A): H 7.208 7.208 7.776 -0.568 RESID 266 (A): N 122.167 122.167 120.730 1.437 RESID 266 (A): HA 4.370 4.370 4.332 0.038 RESID 266 (A): C 177.988 177.988 176.468 1.520 RESID 266 (A): CA 52.459 52.459 51.010 1.449 RESID 266 (A): CB 19.779 19.779 19.970 -0.191 RESID 266 (A): H 7.123 7.123 7.255 -0.132 RESID 267 (S): N 118.003 118.003 116.801 1.202 RESID 267 (S): HA 4.584 4.584 4.826 -0.242 RESID 267 (S): CA 56.929 56.929 56.901 0.028 RESID 267 (S): CB 65.366 65.366 64.606 0.760 RESID 267 (S): H 9.146 9.146 9.232 -0.086 RESID 268 (R): N 121.004 121.004 122.413 -1.409 RESID 268 (R): HA 3.498 3.498 3.920 -0.422 RESID 268 (R): C 178.710 178.710 178.517 0.193 RESID 268 (R): CA 60.221 60.221 60.309 -0.088 RESID 268 (R): CB 29.435 29.435 29.713 -0.278 RESID 268 (R): H 8.466 8.466 8.549 -0.083 RESID 269 (E): N 117.760 117.760 119.313 -1.553 RESID 269 (E): HA 3.887 3.887 4.055 -0.168 RESID 269 (E): C 178.429 178.429 178.465 -0.036 RESID 269 (E): CA 59.913 59.913 59.391 0.522 RESID 269 (E): CB 28.920 28.920 29.075 -0.154 RESID 269 (E): H 8.391 8.391 8.717 -0.326 RESID 270 (D): N 119.993 119.993 119.580 0.413 RESID 270 (D): HA 4.435 4.435 4.550 -0.115 RESID 270 (D): C 180.203 180.203 179.250 0.953 RESID 270 (D): CA 56.936 56.936 57.073 -0.137 RESID 270 (D): CB 40.768 40.768 40.364 0.404 RESID 270 (D): H 8.030 8.030 8.166 -0.136 RESID 271 (L): N 119.376 119.376 120.667 -1.291 RESID 271 (L): HA 4.188 4.188 4.436 -0.248 RESID 271 (L): C 178.277 178.277 178.437 -0.160 RESID 271 (L): CA 58.252 58.252 57.733 0.519 RESID 271 (L): CB 42.541 42.541 41.699 0.842 RESID 271 (L): H 8.100 8.100 8.646 -0.546 RESID 272 (A): N 117.966 117.966 119.348 -1.382 RESID 272 (A): HA 3.861 3.861 4.433 -0.572 RESID 272 (A): C 178.564 178.564 178.288 0.276 RESID 272 (A): CA 53.953 53.953 53.055 0.898 RESID 272 (A): CB 17.955 17.955 19.124 -1.169 RESID 272 (A): H 7.845 7.845 7.928 -0.083 RESID 273 (L): N 117.170 117.170 114.908 2.262 RESID 273 (L): HA 4.276 4.276 4.473 -0.197 RESID 273 (L): C 177.959 177.959 176.615 1.344 RESID 273 (L): CA 54.983 54.983 54.768 0.215 RESID 273 (L): CB 42.333 42.333 41.009 1.324 RESID 273 (L): H 7.423 7.423 7.448 -0.025 RESID 274 (C): N 122.698 122.698 116.987 5.711 RESID 274 (C): HA 4.543 4.543 4.306 0.237 RESID 274 (C): C 173.427 173.427 174.183 -0.756 RESID 274 (C): CA 58.375 58.375 56.762 1.613 RESID 274 (C): CB 26.976 26.976 27.354 -0.378 RESID 274 (C): H 7.713 7.713 7.429 0.284 RESID 275 (P): HA 4.273 4.273 4.269 0.004 RESID 275 (P): C 177.271 177.271 177.459 -0.188 RESID 275 (P): CA 64.514 64.514 63.839 0.675 RESID 275 (P): CB 31.767 31.767 30.727 1.040 RESID 276 (G): N 111.211 111.211 113.934 -2.723 RESID 276 (G): C 174.184 174.184 174.178 0.006 RESID 276 (G): CA 45.670 45.670 46.047 -0.377 RESID 276 (G): H 8.757 8.757 8.650 0.107 RESID 277 (L): N 123.822 123.822 120.932 2.890 RESID 277 (L): HA 4.392 4.392 4.603 -0.211 RESID 277 (L): C 177.650 177.650 175.418 2.232 RESID 277 (L): CA 56.240 56.240 55.349 0.891 RESID 277 (L): CB 42.026 42.026 43.948 -1.922 RESID 277 (L): H 7.757 7.757 7.641 0.116 RESID 278 (G): N 107.079 107.079 105.877 1.202 RESID 278 (G): C 172.133 172.133 172.052 0.081 RESID 278 (G): CA 44.655 44.655 45.341 -0.686 RESID 278 (G): H 8.349 8.349 7.378 0.971 RESID 279 (P): HA 4.234 4.234 4.437 -0.203 RESID 279 (P): CA 65.293 65.293 64.024 1.269 RESID 279 (P): CB 31.886 31.886 32.573 -0.687 RESID 280 (Q): HA 4.248 4.248 4.127 0.121 RESID 280 (Q): CA 59.258 59.258 59.156 0.102 RESID 280 (Q): CB 28.178 28.178 27.811 0.367 RESID 281 (K): N 120.656 120.656 119.091 1.565 RESID 281 (K): HA 3.844 3.844 4.088 -0.244 RESID 281 (K): C 178.247 178.247 178.481 -0.234 RESID 281 (K): CA 60.208 60.208 58.852 1.356 RESID 281 (K): CB 33.451 33.451 31.604 1.847 RESID 281 (K): H 8.643 8.643 7.396 1.247 RESID 282 (A): N 117.707 117.707 122.430 -4.723 RESID 282 (A): HA 3.869 3.869 3.998 -0.129 RESID 282 (A): C 178.746 178.746 179.575 -0.829 RESID 282 (A): CA 55.582 55.582 55.443 0.139 RESID 282 (A): CB 18.835 18.835 18.285 0.550 RESID 282 (A): H 7.757 7.757 7.607 0.150 RESID 283 (R): N 116.840 116.840 117.799 -0.959 RESID 283 (R): HA 3.882 3.882 4.110 -0.228 RESID 283 (R): C 177.481 177.481 179.246 -1.765 RESID 283 (R): CA 59.800 59.800 58.452 1.348 RESID 283 (R): CB 29.546 29.546 29.429 0.117 RESID 283 (R): H 7.676 7.676 7.636 0.040 RESID 284 (R): N 117.269 117.269 119.458 -2.189 RESID 284 (R): HA 4.189 4.189 4.198 -0.009 RESID 284 (R): C 179.412 179.412 178.730 0.682 RESID 284 (R): CA 59.349 59.349 57.751 1.598 RESID 284 (R): CB 30.477 30.477 29.342 1.135 RESID 284 (R): H 7.763 7.763 7.744 0.019 RESID 285 (L): N 119.222 119.222 120.821 -1.599 RESID 285 (L): HA 4.169 4.169 3.982 0.187 RESID 285 (L): C 176.666 176.666 179.154 -2.488 RESID 285 (L): CA 57.716 57.716 58.276 -0.560 RESID 285 (L): CB 42.185 42.185 41.835 0.350 RESID 285 (L): H 8.380 8.380 8.620 -0.240 RESID 286 (F): N 118.854 118.854 119.314 -0.460 RESID 286 (F): HA 3.850 3.850 4.152 -0.302 RESID 286 (F): C 179.210 179.210 177.517 1.693 RESID 286 (F): CA 63.079 63.079 61.579 1.500 RESID 286 (F): CB 39.430 39.430 39.201 0.229 RESID 286 (F): H 8.647 8.647 8.493 0.154 RESID 287 (D): N 119.341 119.341 119.281 0.060 RESID 287 (D): HA 4.611 4.611 4.356 0.256 RESID 287 (D): C 178.829 178.829 178.231 0.598 RESID 287 (D): CA 57.648 57.648 57.722 -0.074 RESID 287 (D): CB 39.437 39.437 41.033 -1.597 RESID 287 (D): H 8.803 8.803 7.888 0.915 RESID 288 (V): N 121.334 121.334 116.432 4.902 RESID 288 (V): HA 3.596 3.596 3.861 -0.265 RESID 288 (V): C 175.922 175.922 177.544 -1.622 RESID 288 (V): CA 67.133 67.133 65.591 1.542 RESID 288 (V): CB 30.952 30.952 31.727 -0.775 RESID 288 (V): H 7.898 7.898 8.007 -0.109 RESID 289 (L): N 113.845 113.845 116.767 -2.922 RESID 289 (L): HA 3.580 3.580 4.002 -0.422 RESID 289 (L): C 175.067 175.067 177.720 -2.653 RESID 289 (L): CA 55.429 55.429 56.596 -1.167 RESID 289 (L): CB 41.670 41.670 41.813 -0.143 RESID 289 (L): H 7.133 7.133 7.737 -0.604 RESID 290 (H): N 110.324 110.324 113.796 -3.472 RESID 290 (H): HA 4.445 4.445 4.499 -0.054 RESID 290 (H): C 175.218 175.218 175.287 -0.069 RESID 290 (H): CA 56.054 56.054 55.631 0.423 RESID 290 (H): CB 30.283 30.283 30.932 -0.649 RESID 290 (H): H 7.344 7.344 7.498 -0.154 RESID 291 (E): N 126.466 126.466 121.217 5.249 RESID 291 (E): HA 4.442 4.442 4.569 -0.127 RESID 291 (E): C 172.740 172.740 174.949 -2.209 RESID 291 (E): CA 55.506 55.506 53.533 1.972 RESID 291 (E): CB 29.627 29.627 29.813 -0.186 RESID 291 (E): H 8.896 8.896 7.716 1.180 RESID 292 (P): HA 4.709 4.709 4.191 0.518 RESID 292 (P): CA 61.807 61.807 62.139 -0.332 RESID 292 (P): CB 31.722 31.722 32.283 -0.561 RESID 293 (F): N 117.379 117.379 120.908 -3.529 RESID 293 (F): HA 4.544 4.544 4.344 0.200 RESID 293 (F): C 177.464 177.464 176.248 1.216 RESID 293 (F): CA 61.451 61.451 60.427 1.024 RESID 293 (F): CB 40.333 40.333 38.525 1.808 RESID 293 (F): H 7.937 7.937 8.311 -0.374 RESID 294 (L): N 116.675 116.675 117.616 -0.941 RESID 294 (L): HA 4.732 4.732 4.474 0.258 RESID 294 (L): C 176.724 176.724 177.038 -0.314 RESID 294 (L): CA 54.095 54.095 54.592 -0.497 RESID 294 (L): CB 42.219 42.219 41.367 0.852 RESID 294 (L): H 8.218 8.218 7.702 0.516 RESID 295 (K): N 121.803 121.803 114.500 7.303 RESID 295 (K): HA 4.162 4.162 3.952 0.210 RESID 295 (K): C 176.701 176.701 175.692 1.009 RESID 295 (K): CA 57.369 57.369 58.761 -1.392 RESID 295 (K): CB 33.199 33.199 31.220 1.979 RESID 295 (K): H 8.133 8.133 8.110 0.023 RESID 296 (V): N 122.162 122.162 125.108 -2.946 RESID 296 (V): HA 4.446 4.446 3.574 0.872 RESID 296 (V): C 174.315 174.315 174.011 0.304 RESID 296 (V): CA 59.430 59.430 59.748 -0.318 RESID 296 (V): CB 32.830 32.830 31.203 1.627 RESID 296 (V): H 8.307 8.307 7.709 0.598 RESID 297 (P): HA 4.433 4.433 4.629 -0.196 RESID 297 (P): C 177.516 177.516 176.581 0.935 RESID 297 (P): CA 63.390 63.390 62.152 1.238 RESID 297 (P): CB 32.062 32.062 32.910 -0.848 RESID 298 (G): N 109.482 109.482 107.784 1.698 RESID 298 (G): C 174.776 174.776 174.835 -0.059 RESID 298 (G): CA 45.311 45.311 45.478 -0.167 RESID 298 (G): H 8.595 8.595 8.448 0.147 RESID 299 (G): N 108.802 108.802 107.639 1.163 RESID 299 (G): C 174.255 174.255 173.886 0.369 RESID 299 (G): CA 45.324 45.324 45.043 0.281 RESID 299 (G): H 8.432 8.432 7.670 0.762 RESID 300 (L): N 121.362 121.362 122.915 -1.553 RESID 300 (L): HA 4.330 4.330 4.352 -0.022 RESID 300 (L): C 177.493 177.493 177.310 0.183 RESID 300 (L): CA 55.291 55.291 56.422 -1.131 RESID 300 (L): CB 42.214 42.214 42.654 -0.440 RESID 300 (L): H 8.271 8.271 8.145 0.126 RESID 301 (E): N 121.269 121.269 115.196 6.073 RESID 301 (E): HA 4.210 4.210 4.218 -0.008 RESID 301 (E): C 176.203 176.203 175.439 0.764 RESID 301 (E): CA 56.688 56.688 56.308 0.380 RESID 301 (E): CB 30.066 30.066 30.897 -0.831 RESID 301 (E): H 8.573 8.573 8.399 0.174 RESID 302 (H): N 119.889 119.889 117.584 2.305 RESID 302 (H): HA 4.430 4.430 4.896 -0.466 RESID 302 (H): C 174.887 174.887 174.003 0.884 RESID 302 (H): CA 56.443 56.443 55.846 0.597 RESID 302 (H): CB 30.291 30.291 32.545 -2.254 RESID 302 (H): H 8.358 8.358 7.789 0.569 N HA C CA CB H RESID 214 (R): 4.415 -0.150 1.166 0.207 0.113 0.507 RESID 215 (R): -0.666 -0.169 0.969 1.027 -0.931 0.008 RESID 216 (R): 1.283 -0.067 0.110 0.125 0.537 -0.042 RESID 217 (Y): 3.417 0.433 0.580 -0.437 1.475 -0.085 RESID 218 (N): 0.319 -0.151 -0.885 1.589 -1.643 0.439 RESID 219 (M): 0.352 0.034 -0.586 -2.388 -0.736 -0.216 RESID 220 (A): 1.870 0.281 -0.840 -1.647 0.969 -0.003 RESID 221 (D): -0.477 0.001 -1.307 -1.432 -0.249 0.411 RESID 222 (L): 1.113 0.373 -0.736 -1.684 0.043 0.456 RESID 223 (L): 1.801 0.383 -1.108 -1.613 0.196 -0.397 RESID 224 (M): 2.809 ----- -1.721 -0.500 2.321 0.072 RESID 225 (E): 0.333 0.246 ----- -2.474 0.366 0.347 RESID 226 (K): 1.922 0.248 -2.356 -1.059 0.836 0.403 RESID 227 (L): 2.410 0.416 -0.365 -2.521 0.562 -0.362 RESID 228 (E): 3.070 0.217 -0.537 -1.532 1.153 0.517 RESID 229 (Q): 0.060 0.273 ----- -1.853 0.719 0.217 RESID 230 (D): -2.076 0.046 ----- -1.727 ----- 0.229 RESID 231 (L): ----- 0.198 ----- 0.584 0.679 0.003 RESID 232 (V): -2.046 -0.326 1.809 0.483 -0.088 -0.331 RESID 233 (S): 2.417 -0.074 ----- -4.922 -0.257 0.005 RESID 234 (R): -0.354 0.136 1.108 -0.154 0.163 0.735 RESID 235 (V): 2.158 0.213 0.452 1.146 0.055 0.864 RESID 236 (T): 0.883 -0.014 -0.738 0.296 -0.352 -0.248 RESID 237 (E): 0.775 -0.156 -0.368 0.871 0.529 0.196 RESID 238 (C): -2.779 -0.454 -0.335 -0.897 -1.658 -0.936 RESID 239 (L): 1.719 -0.175 -1.670 1.277 0.400 0.290 RESID 240 (T): -11.365 0.244 0.811 -2.731 0.086 0.188 RESID 241 (T): -0.652 0.192 0.189 0.624 1.400 0.119 RESID 242 (V): 0.452 -0.117 -1.408 0.858 -0.842 0.288 RESID 243 (K): 0.464 -0.008 1.425 -0.195 0.429 -0.298 RESID 244 (S): 4.662 -0.316 ----- 1.924 0.149 0.826 RESID 245 (V): 4.301 0.074 0.734 1.073 -2.230 0.488 RESID 246 (N): 2.552 0.328 1.360 -0.853 -0.239 0.752 RESID 247 (K): -2.495 -0.252 0.314 0.643 0.063 -0.091 RESID 248 (T): 5.760 -0.058 ----- -0.493 0.019 0.077 RESID 249 (D): 3.315 -0.096 0.281 -0.682 0.399 0.356 RESID 250 (S): -1.630 -0.106 ----- 1.610 6.152 -0.070 RESID 251 (Q): -1.600 -0.099 1.052 0.231 -0.602 -0.662 RESID 252 (T): 0.869 -0.027 ----- 0.192 -0.313 0.814 RESID 253 (L): 4.118 0.035 0.318 2.092 1.662 1.066 RESID 254 (L): -0.797 0.165 ----- -0.558 -0.620 0.105 RESID 255 (T): -0.747 0.054 -0.299 -0.746 0.049 0.314 RESID 256 (T): 2.696 -0.113 -0.951 1.912 0.178 0.364 RESID 257 (F): 1.664 -0.183 ----- 1.920 0.275 0.492 RESID 258 (G): -1.260 ----- -1.276 1.022 ----- 0.442 RESID 259 (S): -1.836 -0.149 0.524 -0.586 0.834 -0.061 RESID 260 (L): 0.374 -0.275 ----- 0.681 -2.330 1.852 RESID 261 (E): 0.315 -0.453 -1.107 0.688 1.166 -0.149 RESID 262 (Q): -0.347 0.034 0.473 0.597 1.107 -0.195 RESID 263 (L): 1.161 -0.676 -0.758 0.573 -0.005 0.141 RESID 264 (I): -1.766 -0.483 ----- 1.814 0.536 0.110 RESID 265 (A): -2.464 -0.079 0.512 0.150 -0.113 -0.568 RESID 266 (A): 1.437 0.038 1.520 1.449 -0.191 -0.132 RESID 267 (S): 1.202 -0.242 ----- 0.028 0.760 -0.086 RESID 268 (R): -1.409 -0.422 0.193 -0.088 -0.278 -0.083 RESID 269 (E): -1.553 -0.168 -0.036 0.522 -0.154 -0.326 RESID 270 (D): 0.413 -0.115 0.953 -0.137 0.404 -0.136 RESID 271 (L): -1.291 -0.248 -0.160 0.519 0.842 -0.546 RESID 272 (A): -1.382 -0.572 0.276 0.898 -1.169 -0.083 RESID 273 (L): 2.262 -0.197 1.344 0.215 1.324 -0.025 RESID 274 (C): 5.711 0.237 -0.756 1.613 -0.378 0.284 RESID 275 (P): ----- 0.004 -0.188 0.675 1.040 ----- RESID 276 (G): -2.723 ----- 0.006 -0.377 ----- 0.107 RESID 277 (L): 2.890 -0.211 2.232 0.891 -1.922 0.116 RESID 278 (G): 1.202 ----- 0.081 -0.686 ----- 0.971 RESID 279 (P): ----- -0.203 ----- 1.269 -0.687 ----- RESID 280 (Q): ----- 0.121 ----- 0.102 0.367 ----- RESID 281 (K): 1.565 -0.244 -0.234 1.356 1.847 1.247 RESID 282 (A): -4.723 -0.129 -0.829 0.139 0.550 0.150 RESID 283 (R): -0.959 -0.228 -1.765 1.348 0.117 0.040 RESID 284 (R): -2.189 -0.009 0.682 1.598 1.135 0.019 RESID 285 (L): -1.599 0.187 -2.488 -0.560 0.350 -0.240 RESID 286 (F): -0.460 -0.302 1.693 1.500 0.229 0.154 RESID 287 (D): 0.060 0.256 0.598 -0.074 -1.597 0.915 RESID 288 (V): 4.902 -0.265 -1.622 1.542 -0.775 -0.109 RESID 289 (L): -2.922 -0.422 -2.653 -1.167 -0.143 -0.604 RESID 290 (H): -3.472 -0.054 -0.069 0.423 -0.649 -0.154 RESID 291 (E): 5.249 -0.127 -2.209 1.972 -0.186 1.180 RESID 292 (P): ----- 0.518 ----- -0.332 -0.561 ----- RESID 293 (F): -3.529 0.200 1.216 1.024 1.808 -0.374 RESID 294 (L): -0.941 0.258 -0.314 -0.497 0.852 0.516 RESID 295 (K): 7.303 0.210 1.009 -1.392 1.979 0.023 RESID 296 (V): -2.946 0.872 0.304 -0.318 1.627 0.598 RESID 297 (P): ----- -0.196 0.935 1.238 -0.848 ----- RESID 298 (G): 1.698 ----- -0.059 -0.167 ----- 0.147 RESID 299 (G): 1.163 ----- 0.369 0.281 ----- 0.762 RESID 300 (L): -1.553 -0.022 0.183 -1.131 -0.440 0.126 RESID 301 (E): 6.073 -0.008 0.764 0.380 -0.831 0.174 RESID 302 (H): 2.305 -0.466 0.884 0.597 -2.254 0.569 DATA CS_STAT_INFO N RMS: 2.837 ppm Count: 84 Average Difference: -0.523 +/- 2.805 ppm DATA CS_STAT_INFO HA RMS: 0.267 ppm Count: 94 Average Difference: 0.006 +/- 0.269 ppm DATA CS_STAT_INFO C RMS: 1.069 ppm Count: 73 Average Difference: 0.055 +/- 1.075 ppm DATA CS_STAT_INFO CA RMS: 1.256 ppm Count: 90 Average Difference: -0.074 +/- 1.261 ppm DATA CS_STAT_INFO CB RMS: 1.171 ppm Count: 84 Average Difference: -0.173 +/- 1.165 ppm DATA CS_STAT_INFO HN RMS: 0.490 ppm Count: 85 Average Difference: -0.177 +/- 0.460 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 213 (I): N 123.936 123.936 123.988 -0.052 RESID 213 (I): HA 4.174 4.174 3.951 0.223 RESID 213 (I): C 175.933 175.933 176.327 -0.394 RESID 213 (I): CA 60.955 60.955 62.221 -1.266 RESID 213 (I): CB 38.605 38.605 38.152 0.453 RESID 213 (I): H 8.501 8.501 8.194 0.307 RESID 214 (R): N 126.456 126.456 121.319 5.137 RESID 214 (R): HA 4.421 4.421 4.426 -0.005 RESID 214 (R): C 175.884 175.884 175.033 0.851 RESID 214 (R): CA 55.888 55.888 55.464 0.424 RESID 214 (R): CB 30.889 30.889 29.956 0.933 RESID 214 (R): H 8.578 8.578 8.231 0.347 RESID 215 (R): N 123.448 123.448 120.520 2.928 RESID 215 (R): HA 4.314 4.314 3.825 0.489 RESID 215 (R): C 175.825 175.825 174.431 1.394 RESID 215 (R): CA 55.983 55.983 56.144 -0.161 RESID 215 (R): CB 30.933 30.933 30.252 0.681 RESID 215 (R): H 8.566 8.566 8.412 0.154 RESID 216 (R): N 122.366 122.366 118.494 3.872 RESID 216 (R): HA 4.373 4.373 4.016 0.357 RESID 216 (R): C 175.759 175.759 175.066 0.693 RESID 216 (R): CA 55.992 55.992 56.465 -0.473 RESID 216 (R): CB 30.981 30.981 28.748 2.233 RESID 216 (R): H 8.487 8.487 8.427 0.060 RESID 217 (Y): N 121.206 121.206 121.796 -0.590 RESID 217 (Y): HA 4.625 4.625 4.282 0.343 RESID 217 (Y): C 175.276 175.276 176.452 -1.176 RESID 217 (Y): CA 57.594 57.594 59.802 -2.208 RESID 217 (Y): CB 39.016 39.016 38.648 0.368 RESID 217 (Y): H 8.400 8.400 8.436 -0.036 RESID 218 (N): N 120.537 120.537 117.650 2.887 RESID 218 (N): HA 4.754 4.754 5.135 -0.381 RESID 218 (N): C 175.283 175.283 176.378 -1.095 RESID 218 (N): CA 52.790 52.790 52.462 0.328 RESID 218 (N): CB 38.963 38.963 39.774 -0.811 RESID 218 (N): H 8.596 8.596 8.126 0.470 RESID 219 (M): N 121.169 121.169 121.534 -0.365 RESID 219 (M): HA 4.340 4.340 4.249 0.091 RESID 219 (M): C 176.606 176.606 177.083 -0.477 RESID 219 (M): CA 56.627 56.627 58.311 -1.684 RESID 219 (M): CB 32.148 32.148 31.961 0.187 RESID 219 (M): H 8.497 8.497 8.979 -0.482 RESID 220 (A): N 122.833 122.833 122.633 0.200 RESID 220 (A): HA 4.238 4.238 3.986 0.252 RESID 220 (A): C 178.397 178.397 179.191 -0.794 RESID 220 (A): CA 53.666 53.666 54.999 -1.333 RESID 220 (A): CB 18.820 18.820 17.604 1.216 RESID 220 (A): H 8.360 8.360 8.306 0.054 RESID 221 (D): N 118.716 118.716 118.859 -0.143 RESID 221 (D): HA 4.539 4.539 4.373 0.166 RESID 221 (D): C 177.103 177.103 178.243 -1.140 RESID 221 (D): CA 55.298 55.298 57.369 -2.071 RESID 221 (D): CB 40.841 40.841 40.862 -0.021 RESID 221 (D): H 8.148 8.148 7.813 0.335 RESID 222 (L): N 121.512 121.512 119.432 2.080 RESID 222 (L): HA 4.274 4.274 4.089 0.185 RESID 222 (L): C 178.323 178.323 179.190 -0.867 RESID 222 (L): CA 56.407 56.407 58.128 -1.721 RESID 222 (L): CB 41.914 41.914 41.517 0.397 RESID 222 (L): H 8.061 8.061 7.835 0.226 RESID 223 (L): N 120.847 120.847 121.151 -0.304 RESID 223 (L): HA 4.289 4.289 3.992 0.297 RESID 223 (L): C 178.216 178.216 178.495 -0.279 RESID 223 (L): CA 56.268 56.268 58.087 -1.819 RESID 223 (L): CB 41.785 41.785 41.819 -0.034 RESID 223 (L): H 8.125 8.125 7.974 0.151 RESID 224 (M): N 119.639 119.639 116.471 3.168 RESID 224 (M): C 177.185 177.185 178.363 -1.178 RESID 224 (M): CA 56.521 56.521 59.319 -2.798 RESID 224 (M): CB 33.235 33.235 31.931 1.304 RESID 224 (M): H 8.120 8.120 8.588 -0.468 RESID 225 (E): N 121.352 121.352 121.419 -0.067 RESID 225 (E): HA 4.258 4.258 3.990 0.268 RESID 225 (E): CA 57.389 57.389 59.565 -2.176 RESID 225 (E): CB 29.980 29.980 29.823 0.157 RESID 225 (E): H 8.439 8.439 8.678 -0.239 RESID 226 (K): N 121.603 121.603 118.329 3.274 RESID 226 (K): HA 4.339 4.339 4.157 0.182 RESID 226 (K): C 176.938 176.938 179.338 -2.400 RESID 226 (K): CA 57.020 57.020 57.479 -0.459 RESID 226 (K): CB 32.695 32.695 31.929 0.766 RESID 226 (K): H 8.296 8.296 7.666 0.630 RESID 227 (L): N 122.519 122.519 122.759 -0.240 RESID 227 (L): HA 4.341 4.341 4.033 0.308 RESID 227 (L): C 178.318 178.318 178.227 0.091 RESID 227 (L): CA 56.151 56.151 58.183 -2.032 RESID 227 (L): CB 42.171 42.171 41.704 0.467 RESID 227 (L): H 8.272 8.272 8.155 0.117 RESID 228 (E): N 120.802 120.802 118.678 2.124 RESID 228 (E): HA 4.078 4.078 3.834 0.244 RESID 228 (E): C 178.315 178.315 178.675 -0.360 RESID 228 (E): CA 57.718 57.718 60.036 -2.318 RESID 228 (E): CB 30.110 30.110 29.352 0.758 RESID 228 (E): H 8.341 8.341 8.233 0.108 RESID 229 (Q): N 120.935 120.935 119.311 1.624 RESID 229 (Q): HA 4.265 4.265 3.964 0.301 RESID 229 (Q): CA 57.280 57.280 59.478 -2.198 RESID 229 (Q): CB 29.470 29.470 28.594 0.876 RESID 229 (Q): H 8.516 8.516 8.364 0.152 RESID 230 (D): N 118.703 118.703 120.136 -1.433 RESID 230 (D): HA 4.606 4.606 4.457 0.149 RESID 230 (D): CA 55.923 55.923 57.059 -1.136 RESID 230 (D): H 8.194 8.194 7.733 0.461 RESID 231 (L): HA 4.318 4.318 3.908 0.410 RESID 231 (L): CA 58.827 58.827 58.161 0.666 RESID 231 (L): CB 42.389 42.389 41.836 0.553 RESID 231 (L): H 8.306 8.306 8.353 -0.047 RESID 232 (V): N 117.552 117.552 118.618 -1.066 RESID 232 (V): HA 3.288 3.288 3.637 -0.349 RESID 232 (V): C 179.588 179.588 177.645 1.943 RESID 232 (V): CA 66.798 66.798 66.486 0.312 RESID 232 (V): CB 31.123 31.123 31.795 -0.672 RESID 232 (V): H 8.179 8.179 8.631 -0.452 RESID 233 (S): N 118.690 118.690 116.508 2.182 RESID 233 (S): HA 4.062 4.062 4.180 -0.118 RESID 233 (S): CA 57.294 57.294 62.216 -4.922 RESID 233 (S): CB 62.341 62.341 62.900 -0.559 RESID 233 (S): H 8.404 8.404 7.797 0.607 RESID 234 (R): N 121.871 121.871 121.553 0.318 RESID 234 (R): HA 4.305 4.305 4.239 0.066 RESID 234 (R): C 179.906 179.906 178.577 1.329 RESID 234 (R): CA 58.256 58.256 57.447 0.809 RESID 234 (R): CB 29.983 29.983 29.582 0.401 RESID 234 (R): H 8.311 8.311 8.314 -0.003 RESID 235 (V): N 122.011 122.011 120.524 1.487 RESID 235 (V): HA 3.836 3.836 3.750 0.086 RESID 235 (V): C 178.328 178.328 178.087 0.241 RESID 235 (V): CA 67.740 67.740 66.377 1.363 RESID 235 (V): CB 31.402 31.402 30.673 0.729 RESID 235 (V): H 9.125 9.125 8.458 0.667 RESID 236 (T): N 117.768 117.768 117.269 0.499 RESID 236 (T): HA 3.885 3.885 3.873 0.012 RESID 236 (T): C 175.954 175.954 176.539 -0.585 RESID 236 (T): CA 67.753 67.753 67.643 0.110 RESID 236 (T): CB 68.266 68.266 68.546 -0.280 RESID 236 (T): H 8.283 8.283 8.609 -0.326 RESID 237 (E): N 121.497 121.497 121.639 -0.142 RESID 237 (E): HA 3.926 3.926 3.905 0.021 RESID 237 (E): C 178.530 178.530 178.888 -0.358 RESID 237 (E): CA 59.641 59.641 59.622 0.019 RESID 237 (E): CB 29.328 29.328 29.411 -0.083 RESID 237 (E): H 8.063 8.063 7.872 0.191 RESID 238 (C): N 115.392 115.392 117.629 -2.237 RESID 238 (C): HA 3.668 3.668 4.136 -0.468 RESID 238 (C): C 176.940 176.940 177.369 -0.429 RESID 238 (C): CA 63.692 63.692 64.365 -0.673 RESID 238 (C): CB 25.734 25.734 26.960 -1.226 RESID 238 (C): H 7.445 7.445 8.250 -0.805 RESID 239 (L): N 120.825 120.825 119.037 1.788 RESID 239 (L): HA 4.031 4.031 4.165 -0.134 RESID 239 (L): C 177.743 177.743 179.362 -1.619 RESID 239 (L): CA 58.748 58.748 57.714 1.034 RESID 239 (L): CB 41.639 41.639 41.498 0.141 RESID 239 (L): H 8.436 8.436 8.267 0.169 RESID 240 (T): N 103.045 103.045 111.749 -8.704 RESID 240 (T): HA 4.392 4.392 4.527 -0.135 RESID 240 (T): C 176.271 176.271 175.739 0.532 RESID 240 (T): CA 63.086 63.086 62.103 0.983 RESID 240 (T): CB 68.947 68.947 68.453 0.494 RESID 240 (T): H 8.104 8.104 7.913 0.191 RESID 241 (T): N 112.096 112.096 113.219 -1.123 RESID 241 (T): HA 4.280 4.280 4.138 0.142 RESID 241 (T): C 175.165 175.165 175.342 -0.177 RESID 241 (T): CA 64.388 64.388 63.774 0.614 RESID 241 (T): CB 70.189 70.189 69.103 1.086 RESID 241 (T): H 7.548 7.548 7.346 0.202 RESID 242 (V): N 124.601 124.601 123.801 0.800 RESID 242 (V): HA 3.975 3.975 4.139 -0.164 RESID 242 (V): C 175.733 175.733 177.177 -1.444 RESID 242 (V): CA 62.642 62.642 62.368 0.274 RESID 242 (V): CB 30.538 30.538 32.331 -1.793 RESID 242 (V): H 7.697 7.697 7.285 0.412 RESID 243 (K): N 128.545 128.545 128.971 -0.426 RESID 243 (K): HA 4.035 4.035 4.026 0.009 RESID 243 (K): C 177.865 177.865 176.720 1.145 RESID 243 (K): CA 58.658 58.658 58.880 -0.223 RESID 243 (K): CB 32.251 32.251 31.701 0.550 RESID 243 (K): H 8.505 8.505 8.898 -0.393 RESID 244 (S): N 119.187 119.187 113.284 5.903 RESID 244 (S): HA 4.128 4.128 4.418 -0.290 RESID 244 (S): CA 61.614 61.614 59.329 2.285 RESID 244 (S): CB 63.744 63.744 63.750 -0.006 RESID 244 (S): H 8.803 8.803 8.141 0.662 RESID 245 (V): N 126.055 126.055 123.869 2.186 RESID 245 (V): HA 4.293 4.293 4.334 -0.041 RESID 245 (V): C 175.540 175.540 174.809 0.731 RESID 245 (V): CA 63.466 63.466 61.471 1.995 RESID 245 (V): CB 30.417 30.417 32.318 -1.901 RESID 245 (V): H 8.309 8.309 7.702 0.607 RESID 246 (N): N 126.742 126.742 127.008 -0.266 RESID 246 (N): HA 5.160 5.160 4.998 0.162 RESID 246 (N): C 177.384 177.384 176.136 1.248 RESID 246 (N): CA 51.109 51.109 51.440 -0.331 RESID 246 (N): CB 40.766 40.766 39.818 0.948 RESID 246 (N): H 9.199 9.199 9.182 0.017 RESID 247 (K): N 118.492 118.492 120.630 -2.138 RESID 247 (K): HA 3.895 3.895 4.264 -0.369 RESID 247 (K): C 178.943 178.943 178.366 0.577 RESID 247 (K): CA 60.542 60.542 59.625 0.917 RESID 247 (K): CB 32.102 32.102 32.491 -0.389 RESID 247 (K): H 8.651 8.651 8.515 0.136 RESID 248 (T): N 119.277 119.277 115.778 3.499 RESID 248 (T): HA 4.039 4.039 4.100 -0.061 RESID 248 (T): CA 66.538 66.538 66.049 0.489 RESID 248 (T): CB 68.148 68.148 68.459 -0.311 RESID 248 (T): H 8.176 8.176 8.147 0.029 RESID 249 (D): N 124.062 124.062 122.135 1.927 RESID 249 (D): HA 4.353 4.353 4.403 -0.050 RESID 249 (D): C 178.531 178.531 178.630 -0.099 RESID 249 (D): CA 57.049 57.049 58.046 -0.997 RESID 249 (D): CB 41.278 41.278 40.830 0.448 RESID 249 (D): H 8.638 8.638 9.112 -0.474 RESID 250 (S): N 113.611 113.611 115.544 -1.933 RESID 250 (S): HA 3.980 3.980 4.124 -0.144 RESID 250 (S): CA 62.812 62.812 61.965 0.847 RESID 250 (S): CB 69.373 69.373 63.072 6.301 RESID 250 (S): H 8.257 8.257 8.378 -0.121 RESID 251 (Q): N 120.288 120.288 119.701 0.587 RESID 251 (Q): HA 3.950 3.950 4.166 -0.216 RESID 251 (Q): C 178.815 178.815 178.046 0.769 RESID 251 (Q): CA 59.334 59.334 58.481 0.853 RESID 251 (Q): CB 27.866 27.866 28.041 -0.175 RESID 251 (Q): H 7.813 7.813 8.261 -0.448 RESID 252 (T): N 117.484 117.484 118.101 -0.617 RESID 252 (T): HA 4.030 4.030 4.011 0.019 RESID 252 (T): CA 66.031 66.031 66.548 -0.517 RESID 252 (T): CB 68.304 68.304 68.455 -0.151 RESID 252 (T): H 8.338 8.338 7.605 0.733 RESID 253 (L): N 125.619 125.619 121.314 4.305 RESID 253 (L): HA 4.115 4.115 4.063 0.052 RESID 253 (L): C 178.697 178.697 178.980 -0.283 RESID 253 (L): CA 58.994 58.994 57.715 1.279 RESID 253 (L): CB 42.185 42.185 41.492 0.693 RESID 253 (L): H 8.713 8.713 7.659 1.054 RESID 254 (L): N 118.472 118.472 119.462 -0.990 RESID 254 (L): HA 4.304 4.304 4.022 0.282 RESID 254 (L): CA 57.430 57.430 57.731 -0.301 RESID 254 (L): CB 41.043 41.043 41.964 -0.921 RESID 254 (L): H 8.357 8.357 7.832 0.525 RESID 255 (T): N 111.266 111.266 111.133 0.133 RESID 255 (T): HA 4.181 4.181 4.079 0.102 RESID 255 (T): C 175.525 175.525 176.063 -0.538 RESID 255 (T): CA 64.715 64.715 65.292 -0.577 RESID 255 (T): CB 68.863 68.863 68.966 -0.103 RESID 255 (T): H 7.962 7.962 7.800 0.162 RESID 256 (T): N 117.728 117.728 115.099 2.629 RESID 256 (T): HA 3.929 3.929 4.008 -0.079 RESID 256 (T): C 174.296 174.296 175.235 -0.939 RESID 256 (T): CA 66.052 66.052 64.542 1.510 RESID 256 (T): CB 69.328 69.328 69.058 0.270 RESID 256 (T): H 7.800 7.800 7.800 0.000 RESID 257 (F): N 118.198 118.198 117.019 1.179 RESID 257 (F): HA 4.626 4.626 4.819 -0.193 RESID 257 (F): CA 59.201 59.201 57.427 1.774 RESID 257 (F): CB 40.514 40.514 40.245 0.269 RESID 257 (F): H 8.217 8.217 7.772 0.445 RESID 258 (G): N 107.174 107.174 108.813 -1.639 RESID 258 (G): C 172.689 172.689 174.042 -1.353 RESID 258 (G): CA 47.182 47.182 46.131 1.051 RESID 258 (G): H 8.279 8.279 7.987 0.292 RESID 259 (S): N 110.957 110.957 112.879 -1.922 RESID 259 (S): HA 4.604 4.604 4.725 -0.121 RESID 259 (S): C 174.484 174.484 174.225 0.259 RESID 259 (S): CA 55.946 55.946 56.313 -0.367 RESID 259 (S): CB 66.156 66.156 65.084 1.072 RESID 259 (S): H 7.560 7.560 7.629 -0.069 RESID 260 (L): N 124.466 124.466 125.770 -1.304 RESID 260 (L): HA 4.164 4.164 4.317 -0.153 RESID 260 (L): CA 57.763 57.763 57.167 0.596 RESID 260 (L): CB 40.402 40.402 42.325 -1.923 RESID 260 (L): H 10.469 10.469 8.699 1.770 RESID 261 (E): N 118.605 118.605 119.268 -0.663 RESID 261 (E): HA 3.449 3.449 3.846 -0.397 RESID 261 (E): C 177.548 177.548 178.513 -0.965 RESID 261 (E): CA 60.038 60.038 59.955 0.083 RESID 261 (E): CB 29.792 29.792 29.282 0.510 RESID 261 (E): H 8.022 8.022 8.100 -0.078 RESID 262 (Q): N 117.616 117.616 117.775 -0.159 RESID 262 (Q): HA 4.102 4.102 4.013 0.089 RESID 262 (Q): C 178.041 178.041 177.802 0.239 RESID 262 (Q): CA 58.323 58.323 57.796 0.527 RESID 262 (Q): CB 29.370 29.370 28.244 1.127 RESID 262 (Q): H 7.821 7.821 7.739 0.082 RESID 263 (L): N 122.354 122.354 119.941 2.413 RESID 263 (L): HA 3.234 3.234 3.970 -0.736 RESID 263 (L): C 177.994 177.994 179.032 -1.038 RESID 263 (L): CA 58.293 58.293 57.035 1.258 RESID 263 (L): CB 42.457 42.457 41.898 0.559 RESID 263 (L): H 7.695 7.695 7.544 0.151 RESID 264 (I): N 117.795 117.795 120.255 -2.460 RESID 264 (I): HA 3.325 3.325 3.808 -0.483 RESID 264 (I): CA 64.763 64.763 62.599 2.164 RESID 264 (I): CB 38.056 38.056 37.167 0.889 RESID 264 (I): H 8.336 8.336 8.346 -0.010 RESID 265 (A): N 117.638 117.638 120.883 -3.245 RESID 265 (A): HA 4.237 4.237 4.229 0.008 RESID 265 (A): C 177.359 177.359 176.660 0.699 RESID 265 (A): CA 52.409 52.409 51.908 0.501 RESID 265 (A): CB 19.047 19.047 19.183 -0.136 RESID 265 (A): H 7.208 7.208 7.769 -0.561 RESID 266 (A): N 122.167 122.167 121.724 0.443 RESID 266 (A): HA 4.370 4.370 4.536 -0.166 RESID 266 (A): C 177.988 177.988 176.564 1.424 RESID 266 (A): CA 52.459 52.459 50.996 1.463 RESID 266 (A): CB 19.779 19.779 19.269 0.510 RESID 266 (A): H 7.123 7.123 7.134 -0.011 RESID 267 (S): N 118.003 118.003 119.735 -1.732 RESID 267 (S): HA 4.584 4.584 5.076 -0.492 RESID 267 (S): CA 56.929 56.929 56.884 0.045 RESID 267 (S): CB 65.366 65.366 64.525 0.841 RESID 267 (S): H 9.146 9.146 9.136 0.010 RESID 268 (R): N 121.004 121.004 121.777 -0.773 RESID 268 (R): HA 3.498 3.498 3.977 -0.479 RESID 268 (R): C 178.710 178.710 178.327 0.383 RESID 268 (R): CA 60.221 60.221 60.069 0.152 RESID 268 (R): CB 29.435 29.435 29.124 0.311 RESID 268 (R): H 8.466 8.466 8.673 -0.207 RESID 269 (E): N 117.760 117.760 117.344 0.416 RESID 269 (E): HA 3.887 3.887 4.059 -0.172 RESID 269 (E): C 178.429 178.429 178.904 -0.475 RESID 269 (E): CA 59.913 59.913 59.501 0.412 RESID 269 (E): CB 28.920 28.920 28.411 0.509 RESID 269 (E): H 8.391 8.391 8.949 -0.558 RESID 270 (D): N 119.993 119.993 121.683 -1.690 RESID 270 (D): HA 4.435 4.435 4.569 -0.134 RESID 270 (D): C 180.203 180.203 179.006 1.197 RESID 270 (D): CA 56.936 56.936 57.526 -0.590 RESID 270 (D): CB 40.768 40.768 40.637 0.131 RESID 270 (D): H 8.030 8.030 7.505 0.525 RESID 271 (L): N 119.376 119.376 119.851 -0.475 RESID 271 (L): HA 4.188 4.188 4.482 -0.294 RESID 271 (L): C 178.277 178.277 178.709 -0.432 RESID 271 (L): CA 58.252 58.252 57.599 0.653 RESID 271 (L): CB 42.541 42.541 42.202 0.340 RESID 271 (L): H 8.100 8.100 8.233 -0.133 RESID 272 (A): N 117.966 117.966 119.548 -1.582 RESID 272 (A): HA 3.861 3.861 4.280 -0.419 RESID 272 (A): C 178.564 178.564 178.859 -0.295 RESID 272 (A): CA 53.953 53.953 53.763 0.190 RESID 272 (A): CB 17.955 17.955 19.174 -1.219 RESID 272 (A): H 7.845 7.845 8.042 -0.197 RESID 273 (L): N 117.170 117.170 117.680 -0.510 RESID 273 (L): HA 4.276 4.276 4.286 -0.010 RESID 273 (L): C 177.959 177.959 176.173 1.786 RESID 273 (L): CA 54.983 54.983 55.717 -0.734 RESID 273 (L): CB 42.333 42.333 42.394 -0.061 RESID 273 (L): H 7.423 7.423 7.459 -0.036 RESID 274 (C): N 122.698 122.698 117.680 5.018 RESID 274 (C): HA 4.543 4.543 4.312 0.231 RESID 274 (C): C 173.427 173.427 173.474 -0.047 RESID 274 (C): CA 58.375 58.375 57.349 1.026 RESID 274 (C): CB 26.976 26.976 26.547 0.429 RESID 274 (C): H 7.713 7.713 7.341 0.372 RESID 275 (P): HA 4.273 4.273 4.281 -0.008 RESID 275 (P): C 177.271 177.271 177.127 0.144 RESID 275 (P): CA 64.514 64.514 63.520 0.994 RESID 275 (P): CB 31.767 31.767 31.134 0.633 RESID 276 (G): N 111.211 111.211 114.993 -3.782 RESID 276 (G): C 174.184 174.184 174.475 -0.291 RESID 276 (G): CA 45.670 45.670 46.054 -0.384 RESID 276 (G): H 8.757 8.757 8.501 0.256 RESID 277 (L): N 123.822 123.822 121.202 2.620 RESID 277 (L): HA 4.392 4.392 4.676 -0.284 RESID 277 (L): C 177.650 177.650 175.243 2.407 RESID 277 (L): CA 56.240 56.240 55.744 0.496 RESID 277 (L): CB 42.026 42.026 43.967 -1.941 RESID 277 (L): H 7.757 7.757 7.624 0.133 RESID 278 (G): N 107.079 107.079 103.656 3.423 RESID 278 (G): C 172.133 172.133 172.308 -0.175 RESID 278 (G): CA 44.655 44.655 45.156 -0.501 RESID 278 (G): H 8.349 8.349 7.904 0.445 RESID 279 (P): HA 4.234 4.234 4.414 -0.180 RESID 279 (P): CA 65.293 65.293 64.383 0.910 RESID 279 (P): CB 31.886 31.886 32.609 -0.723 RESID 280 (Q): HA 4.248 4.248 4.207 0.041 RESID 280 (Q): CA 59.258 59.258 58.774 0.484 RESID 280 (Q): CB 28.178 28.178 27.816 0.362 RESID 281 (K): N 120.656 120.656 119.389 1.267 RESID 281 (K): HA 3.844 3.844 4.023 -0.179 RESID 281 (K): C 178.247 178.247 178.474 -0.227 RESID 281 (K): CA 60.208 60.208 59.277 0.931 RESID 281 (K): CB 33.451 33.451 31.563 1.888 RESID 281 (K): H 8.643 8.643 8.362 0.281 RESID 282 (A): N 117.707 117.707 122.017 -4.310 RESID 282 (A): HA 3.869 3.869 3.997 -0.128 RESID 282 (A): C 178.746 178.746 179.576 -0.830 RESID 282 (A): CA 55.582 55.582 55.430 0.152 RESID 282 (A): CB 18.835 18.835 18.322 0.513 RESID 282 (A): H 7.757 7.757 8.045 -0.288 RESID 283 (R): N 116.840 116.840 117.718 -0.878 RESID 283 (R): HA 3.882 3.882 3.969 -0.087 RESID 283 (R): C 177.481 177.481 179.101 -1.620 RESID 283 (R): CA 59.800 59.800 58.741 1.059 RESID 283 (R): CB 29.546 29.546 29.446 0.100 RESID 283 (R): H 7.676 7.676 7.619 0.057 RESID 284 (R): N 117.269 117.269 119.168 -1.899 RESID 284 (R): HA 4.189 4.189 4.158 0.031 RESID 284 (R): C 179.412 179.412 179.003 0.409 RESID 284 (R): CA 59.349 59.349 58.485 0.864 RESID 284 (R): CB 30.477 30.477 29.580 0.897 RESID 284 (R): H 7.763 7.763 8.334 -0.571 RESID 285 (L): N 119.222 119.222 120.361 -1.139 RESID 285 (L): HA 4.169 4.169 3.956 0.213 RESID 285 (L): C 176.666 176.666 179.170 -2.504 RESID 285 (L): CA 57.716 57.716 58.166 -0.450 RESID 285 (L): CB 42.185 42.185 41.805 0.380 RESID 285 (L): H 8.380 8.380 8.571 -0.191 RESID 286 (F): N 118.854 118.854 119.692 -0.838 RESID 286 (F): HA 3.850 3.850 4.145 -0.295 RESID 286 (F): C 179.210 179.210 177.636 1.574 RESID 286 (F): CA 63.079 63.079 61.647 1.432 RESID 286 (F): CB 39.430 39.430 39.172 0.258 RESID 286 (F): H 8.647 8.647 8.481 0.166 RESID 287 (D): N 119.341 119.341 119.950 -0.609 RESID 287 (D): HA 4.611 4.611 4.400 0.211 RESID 287 (D): C 178.829 178.829 178.735 0.094 RESID 287 (D): CA 57.648 57.648 58.406 -0.758 RESID 287 (D): CB 39.437 39.437 40.928 -1.491 RESID 287 (D): H 8.803 8.803 8.348 0.455 RESID 288 (V): N 121.334 121.334 118.900 2.434 RESID 288 (V): HA 3.596 3.596 3.837 -0.241 RESID 288 (V): C 175.922 175.922 177.851 -1.929 RESID 288 (V): CA 67.133 67.133 65.578 1.555 RESID 288 (V): CB 30.952 30.952 31.491 -0.539 RESID 288 (V): H 7.898 7.898 8.203 -0.305 RESID 289 (L): N 113.845 113.845 115.915 -2.070 RESID 289 (L): HA 3.580 3.580 4.169 -0.589 RESID 289 (L): C 175.067 175.067 177.388 -2.321 RESID 289 (L): CA 55.429 55.429 55.774 -0.345 RESID 289 (L): CB 41.670 41.670 42.219 -0.549 RESID 289 (L): H 7.133 7.133 7.587 -0.454 RESID 290 (H): N 110.324 110.324 114.241 -3.917 RESID 290 (H): HA 4.445 4.445 4.525 -0.080 RESID 290 (H): C 175.218 175.218 175.131 0.087 RESID 290 (H): CA 56.054 56.054 55.643 0.411 RESID 290 (H): CB 30.283 30.283 31.055 -0.772 RESID 290 (H): H 7.344 7.344 7.552 -0.208 RESID 291 (E): N 126.466 126.466 121.336 5.130 RESID 291 (E): HA 4.442 4.442 4.641 -0.199 RESID 291 (E): C 172.740 172.740 174.916 -2.176 RESID 291 (E): CA 55.506 55.506 53.142 2.364 RESID 291 (E): CB 29.627 29.627 30.148 -0.521 RESID 291 (E): H 8.896 8.896 7.726 1.170 RESID 292 (P): HA 4.709 4.709 4.181 0.528 RESID 292 (P): CA 61.807 61.807 62.134 -0.327 RESID 292 (P): CB 31.722 31.722 32.259 -0.537 RESID 293 (F): N 117.379 117.379 121.086 -3.707 RESID 293 (F): HA 4.544 4.544 4.331 0.213 RESID 293 (F): C 177.464 177.464 176.343 1.121 RESID 293 (F): CA 61.451 61.451 60.355 1.096 RESID 293 (F): CB 40.333 40.333 38.505 1.827 RESID 293 (F): H 7.937 7.937 8.291 -0.354 RESID 294 (L): N 116.675 116.675 117.918 -1.243 RESID 294 (L): HA 4.732 4.732 4.439 0.293 RESID 294 (L): C 176.724 176.724 177.055 -0.331 RESID 294 (L): CA 54.095 54.095 54.648 -0.553 RESID 294 (L): CB 42.219 42.219 41.203 1.016 RESID 294 (L): H 8.218 8.218 7.771 0.447 RESID 295 (K): N 121.803 121.803 113.720 8.083 RESID 295 (K): HA 4.162 4.162 3.908 0.254 RESID 295 (K): C 176.701 176.701 175.780 0.921 RESID 295 (K): CA 57.369 57.369 58.550 -1.181 RESID 295 (K): CB 33.199 33.199 30.748 2.451 RESID 295 (K): H 8.133 8.133 7.867 0.266 RESID 296 (V): N 122.162 122.162 122.944 -0.782 RESID 296 (V): HA 4.446 4.446 4.129 0.317 RESID 296 (V): C 174.315 174.315 174.970 -0.655 RESID 296 (V): CA 59.430 59.430 60.640 -1.210 RESID 296 (V): CB 32.830 32.830 32.436 0.394 RESID 296 (V): H 8.307 8.307 7.695 0.612 RESID 297 (P): HA 4.433 4.433 4.567 -0.134 RESID 297 (P): C 177.516 177.516 177.427 0.089 RESID 297 (P): CA 63.390 63.390 63.089 0.301 RESID 297 (P): CB 32.062 32.062 32.230 -0.168 RESID 298 (G): N 109.482 109.482 108.013 1.469 RESID 298 (G): C 174.776 174.776 174.021 0.755 RESID 298 (G): CA 45.311 45.311 44.711 0.600 RESID 298 (G): H 8.595 8.595 8.375 0.220 RESID 299 (G): N 108.802 108.802 107.343 1.459 RESID 299 (G): C 174.255 174.255 173.327 0.928 RESID 299 (G): CA 45.324 45.324 45.394 -0.070 RESID 299 (G): H 8.432 8.432 7.585 0.847 RESID 300 (L): N 121.362 121.362 121.718 -0.356 RESID 300 (L): HA 4.330 4.330 4.654 -0.324 RESID 300 (L): C 177.493 177.493 177.211 0.282 RESID 300 (L): CA 55.291 55.291 55.304 -0.013 RESID 300 (L): CB 42.214 42.214 42.710 -0.496 RESID 300 (L): H 8.271 8.271 8.673 -0.402 RESID 301 (E): N 121.269 121.269 118.376 2.893 RESID 301 (E): HA 4.210 4.210 4.234 -0.024 RESID 301 (E): C 176.203 176.203 175.596 0.607 RESID 301 (E): CA 56.688 56.688 55.886 0.802 RESID 301 (E): CB 30.066 30.066 30.470 -0.404 RESID 301 (E): H 8.573 8.573 8.211 0.361 RESID 302 (H): N 119.889 119.889 115.530 4.359 RESID 302 (H): HA 4.430 4.430 4.707 -0.277 RESID 302 (H): C 174.887 174.887 174.467 0.420 RESID 302 (H): CA 56.443 56.443 55.850 0.593 RESID 302 (H): CB 30.291 30.291 30.622 -0.331 RESID 302 (H): H 8.358 8.358 8.021 0.337 N HA C CA CB H RESID 214 (R): 5.137 -0.005 0.851 0.424 0.933 0.347 RESID 215 (R): 2.928 0.489 1.394 -0.161 0.681 0.154 RESID 216 (R): 3.872 0.357 0.693 -0.473 2.233 0.060 RESID 217 (Y): -0.590 0.343 -1.176 -2.208 0.368 -0.036 RESID 218 (N): 2.887 -0.381 -1.095 0.328 -0.811 0.470 RESID 219 (M): -0.365 0.091 -0.477 -1.684 0.187 -0.482 RESID 220 (A): 0.200 0.252 -0.794 -1.333 1.216 0.054 RESID 221 (D): -0.143 0.166 -1.140 -2.071 -0.021 0.335 RESID 222 (L): 2.080 0.185 -0.867 -1.721 0.397 0.226 RESID 223 (L): -0.304 0.297 -0.279 -1.819 -0.034 0.151 RESID 224 (M): 3.168 ----- -1.178 -2.798 1.304 -0.468 RESID 225 (E): -0.067 0.268 ----- -2.176 0.157 -0.239 RESID 226 (K): 3.274 0.182 -2.400 -0.459 0.766 0.630 RESID 227 (L): -0.240 0.308 0.091 -2.032 0.467 0.117 RESID 228 (E): 2.124 0.244 -0.360 -2.318 0.758 0.108 RESID 229 (Q): 1.624 0.301 ----- -2.198 0.876 0.152 RESID 230 (D): -1.433 0.149 ----- -1.136 ----- 0.461 RESID 231 (L): ----- 0.410 ----- 0.666 0.553 -0.047 RESID 232 (V): -1.066 -0.349 1.943 0.312 -0.672 -0.452 RESID 233 (S): 2.182 -0.118 ----- -4.922 -0.559 0.607 RESID 234 (R): 0.318 0.066 1.329 0.809 0.401 -0.003 RESID 235 (V): 1.487 0.086 0.241 1.363 0.729 0.667 RESID 236 (T): 0.499 0.012 -0.585 0.110 -0.280 -0.326 RESID 237 (E): -0.142 0.021 -0.358 0.019 -0.083 0.191 RESID 238 (C): -2.237 -0.468 -0.429 -0.673 -1.226 -0.805 RESID 239 (L): 1.788 -0.134 -1.619 1.034 0.141 0.169 RESID 240 (T): -8.704 -0.135 0.532 0.983 0.494 0.191 RESID 241 (T): -1.123 0.142 -0.177 0.614 1.086 0.202 RESID 242 (V): 0.800 -0.164 -1.444 0.274 -1.793 0.412 RESID 243 (K): -0.426 0.009 1.145 -0.223 0.550 -0.393 RESID 244 (S): 5.903 -0.290 ----- 2.285 -0.006 0.662 RESID 245 (V): 2.186 -0.041 0.731 1.995 -1.901 0.607 RESID 246 (N): -0.266 0.162 1.248 -0.331 0.948 0.017 RESID 247 (K): -2.138 -0.369 0.577 0.917 -0.389 0.136 RESID 248 (T): 3.499 -0.061 ----- 0.489 -0.311 0.029 RESID 249 (D): 1.927 -0.050 -0.099 -0.997 0.448 -0.474 RESID 250 (S): -1.933 -0.144 ----- 0.847 6.301 -0.121 RESID 251 (Q): 0.587 -0.216 0.769 0.853 -0.175 -0.448 RESID 252 (T): -0.617 0.019 ----- -0.517 -0.151 0.733 RESID 253 (L): 4.305 0.052 -0.283 1.279 0.693 1.054 RESID 254 (L): -0.990 0.282 ----- -0.301 -0.921 0.525 RESID 255 (T): 0.133 0.102 -0.538 -0.577 -0.103 0.162 RESID 256 (T): 2.629 -0.079 -0.939 1.510 0.270 0.000 RESID 257 (F): 1.179 -0.193 ----- 1.774 0.269 0.445 RESID 258 (G): -1.639 ----- -1.353 1.051 ----- 0.292 RESID 259 (S): -1.922 -0.121 0.259 -0.367 1.072 -0.069 RESID 260 (L): -1.304 -0.153 ----- 0.596 -1.923 1.770 RESID 261 (E): -0.663 -0.397 -0.965 0.083 0.510 -0.078 RESID 262 (Q): -0.159 0.089 0.239 0.527 1.127 0.082 RESID 263 (L): 2.413 -0.736 -1.038 1.258 0.559 0.151 RESID 264 (I): -2.460 -0.483 ----- 2.164 0.889 -0.010 RESID 265 (A): -3.245 0.008 0.699 0.501 -0.136 -0.561 RESID 266 (A): 0.443 -0.166 1.424 1.463 0.510 -0.011 RESID 267 (S): -1.732 -0.492 ----- 0.045 0.841 0.010 RESID 268 (R): -0.773 -0.479 0.383 0.152 0.311 -0.207 RESID 269 (E): 0.416 -0.172 -0.475 0.412 0.509 -0.558 RESID 270 (D): -1.690 -0.134 1.197 -0.590 0.131 0.525 RESID 271 (L): -0.475 -0.294 -0.432 0.653 0.340 -0.133 RESID 272 (A): -1.582 -0.419 -0.295 0.190 -1.219 -0.197 RESID 273 (L): -0.510 -0.010 1.786 -0.734 -0.061 -0.036 RESID 274 (C): 5.018 0.231 -0.047 1.026 0.429 0.372 RESID 275 (P): ----- -0.008 0.144 0.994 0.633 ----- RESID 276 (G): -3.782 ----- -0.291 -0.384 ----- 0.256 RESID 277 (L): 2.620 -0.284 2.407 0.496 -1.941 0.133 RESID 278 (G): 3.423 ----- -0.175 -0.501 ----- 0.445 RESID 279 (P): ----- -0.180 ----- 0.910 -0.723 ----- RESID 280 (Q): ----- 0.041 ----- 0.484 0.362 ----- RESID 281 (K): 1.267 -0.179 -0.227 0.931 1.888 0.281 RESID 282 (A): -4.310 -0.128 -0.830 0.152 0.513 -0.288 RESID 283 (R): -0.878 -0.087 -1.620 1.059 0.100 0.057 RESID 284 (R): -1.899 0.031 0.409 0.864 0.897 -0.571 RESID 285 (L): -1.139 0.213 -2.504 -0.450 0.380 -0.191 RESID 286 (F): -0.838 -0.295 1.574 1.432 0.258 0.166 RESID 287 (D): -0.609 0.211 0.094 -0.758 -1.491 0.455 RESID 288 (V): 2.434 -0.241 -1.929 1.555 -0.539 -0.305 RESID 289 (L): -2.070 -0.589 -2.321 -0.345 -0.549 -0.454 RESID 290 (H): -3.917 -0.080 0.087 0.411 -0.772 -0.208 RESID 291 (E): 5.130 -0.199 -2.176 2.364 -0.521 1.170 RESID 292 (P): ----- 0.528 ----- -0.327 -0.537 ----- RESID 293 (F): -3.707 0.213 1.121 1.096 1.827 -0.354 RESID 294 (L): -1.243 0.293 -0.331 -0.553 1.016 0.447 RESID 295 (K): 8.083 0.254 0.921 -1.181 2.451 0.266 RESID 296 (V): -0.782 0.317 -0.655 -1.210 0.394 0.612 RESID 297 (P): ----- -0.134 0.089 0.301 -0.168 ----- RESID 298 (G): 1.469 ----- 0.755 0.600 ----- 0.220 RESID 299 (G): 1.459 ----- 0.928 -0.070 ----- 0.847 RESID 300 (L): -0.356 -0.324 0.282 -0.013 -0.496 -0.402 RESID 301 (E): 2.893 -0.024 0.607 0.802 -0.404 0.361 RESID 302 (H): 4.359 -0.277 0.420 0.593 -0.331 0.337 DATA CS_STAT_INFO N RMS: 2.607 ppm Count: 84 Average Difference: -0.376 +/- 2.595 ppm DATA CS_STAT_INFO HA RMS: 0.266 ppm Count: 94 Average Difference: 0.002 +/- 0.267 ppm DATA CS_STAT_INFO C RMS: 1.057 ppm Count: 73 Average Difference: 0.095 +/- 1.060 ppm DATA CS_STAT_INFO CA RMS: 1.234 ppm Count: 90 Average Difference: -0.024 +/- 1.241 ppm DATA CS_STAT_INFO CB RMS: 1.106 ppm Count: 84 Average Difference: -0.243 +/- 1.085 ppm DATA CS_STAT_INFO HN RMS: 0.442 ppm Count: 85 Average Difference: -0.126 +/- 0.426 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 213 (I): N 123.936 123.936 124.304 -0.368 RESID 213 (I): HA 4.174 4.174 4.216 -0.042 RESID 213 (I): C 175.933 175.933 176.400 -0.467 RESID 213 (I): CA 60.955 60.955 61.847 -0.892 RESID 213 (I): CB 38.605 38.605 37.818 0.787 RESID 213 (I): H 8.501 8.501 8.424 0.077 RESID 214 (R): N 126.456 126.456 122.632 3.824 RESID 214 (R): HA 4.421 4.421 3.892 0.529 RESID 214 (R): C 175.884 175.884 174.767 1.117 RESID 214 (R): CA 55.888 55.888 56.287 -0.399 RESID 214 (R): CB 30.889 30.889 28.181 2.708 RESID 214 (R): H 8.578 8.578 8.627 -0.049 RESID 215 (R): N 123.448 123.448 120.548 2.900 RESID 215 (R): HA 4.314 4.314 4.408 -0.094 RESID 215 (R): C 175.825 175.825 175.958 -0.133 RESID 215 (R): CA 55.983 55.983 56.079 -0.096 RESID 215 (R): CB 30.933 30.933 31.046 -0.113 RESID 215 (R): H 8.566 8.566 8.324 0.242 RESID 216 (R): N 122.366 122.366 121.887 0.479 RESID 216 (R): HA 4.373 4.373 4.025 0.348 RESID 216 (R): C 175.759 175.759 174.166 1.593 RESID 216 (R): CA 55.992 55.992 56.865 -0.873 RESID 216 (R): CB 30.981 30.981 27.733 3.248 RESID 216 (R): H 8.487 8.487 8.900 -0.413 RESID 217 (Y): N 121.206 121.206 115.957 5.249 RESID 217 (Y): HA 4.625 4.625 4.695 -0.070 RESID 217 (Y): C 175.276 175.276 174.313 0.963 RESID 217 (Y): CA 57.594 57.594 55.393 2.201 RESID 217 (Y): CB 39.016 39.016 40.739 -1.722 RESID 217 (Y): H 8.400 8.400 7.711 0.689 RESID 218 (N): N 120.537 120.537 118.947 1.590 RESID 218 (N): HA 4.754 4.754 4.292 0.462 RESID 218 (N): C 175.283 175.283 176.715 -1.432 RESID 218 (N): CA 52.790 52.790 55.856 -3.066 RESID 218 (N): CB 38.963 38.963 37.319 1.643 RESID 218 (N): H 8.596 8.596 9.887 -1.291 RESID 219 (M): N 121.169 121.169 120.126 1.043 RESID 219 (M): HA 4.340 4.340 4.511 -0.171 RESID 219 (M): C 176.606 176.606 177.107 -0.501 RESID 219 (M): CA 56.627 56.627 58.143 -1.516 RESID 219 (M): CB 32.148 32.148 31.740 0.408 RESID 219 (M): H 8.497 8.497 7.964 0.533 RESID 220 (A): N 122.833 122.833 122.958 -0.125 RESID 220 (A): HA 4.238 4.238 4.040 0.198 RESID 220 (A): C 178.397 178.397 178.967 -0.570 RESID 220 (A): CA 53.666 53.666 55.606 -1.940 RESID 220 (A): CB 18.820 18.820 18.318 0.502 RESID 220 (A): H 8.360 8.360 7.484 0.876 RESID 221 (D): N 118.716 118.716 119.493 -0.777 RESID 221 (D): HA 4.539 4.539 4.385 0.154 RESID 221 (D): C 177.103 177.103 178.244 -1.141 RESID 221 (D): CA 55.298 55.298 57.692 -2.394 RESID 221 (D): CB 40.841 40.841 40.505 0.336 RESID 221 (D): H 8.148 8.148 8.264 -0.116 RESID 222 (L): N 121.512 121.512 121.492 0.020 RESID 222 (L): HA 4.274 4.274 3.996 0.278 RESID 222 (L): C 178.323 178.323 178.536 -0.213 RESID 222 (L): CA 56.407 56.407 58.064 -1.657 RESID 222 (L): CB 41.914 41.914 42.111 -0.196 RESID 222 (L): H 8.061 8.061 7.976 0.085 RESID 223 (L): N 120.847 120.847 118.490 2.357 RESID 223 (L): HA 4.289 4.289 3.827 0.462 RESID 223 (L): C 178.216 178.216 179.077 -0.861 RESID 223 (L): CA 56.268 56.268 58.008 -1.740 RESID 223 (L): CB 41.785 41.785 41.700 0.085 RESID 223 (L): H 8.125 8.125 8.111 0.014 RESID 224 (M): N 119.639 119.639 118.888 0.751 RESID 224 (M): C 177.185 177.185 177.922 -0.737 RESID 224 (M): CA 56.521 56.521 59.294 -2.773 RESID 224 (M): CB 33.235 33.235 32.373 0.862 RESID 224 (M): H 8.120 8.120 8.245 -0.125 RESID 225 (E): N 121.352 121.352 119.702 1.650 RESID 225 (E): HA 4.258 4.258 4.126 0.132 RESID 225 (E): CA 57.389 57.389 59.549 -2.160 RESID 225 (E): CB 29.980 29.980 29.624 0.356 RESID 225 (E): H 8.439 8.439 8.472 -0.033 RESID 226 (K): N 121.603 121.603 118.684 2.919 RESID 226 (K): HA 4.339 4.339 4.144 0.195 RESID 226 (K): C 176.938 176.938 179.387 -2.449 RESID 226 (K): CA 57.020 57.020 58.081 -1.061 RESID 226 (K): CB 32.695 32.695 31.984 0.711 RESID 226 (K): H 8.296 8.296 7.806 0.490 RESID 227 (L): N 122.519 122.519 120.136 2.383 RESID 227 (L): HA 4.341 4.341 3.920 0.421 RESID 227 (L): C 178.318 178.318 178.961 -0.643 RESID 227 (L): CA 56.151 56.151 58.296 -2.145 RESID 227 (L): CB 42.171 42.171 41.610 0.561 RESID 227 (L): H 8.272 8.272 8.331 -0.059 RESID 228 (E): N 120.802 120.802 118.012 2.790 RESID 228 (E): HA 4.078 4.078 3.900 0.178 RESID 228 (E): C 178.315 178.315 178.715 -0.400 RESID 228 (E): CA 57.718 57.718 59.235 -1.517 RESID 228 (E): CB 30.110 30.110 28.933 1.177 RESID 228 (E): H 8.341 8.341 8.657 -0.316 RESID 229 (Q): N 120.935 120.935 120.531 0.404 RESID 229 (Q): HA 4.265 4.265 3.933 0.332 RESID 229 (Q): CA 57.280 57.280 59.224 -1.944 RESID 229 (Q): CB 29.470 29.470 28.694 0.776 RESID 229 (Q): H 8.516 8.516 8.159 0.357 RESID 230 (D): N 118.703 118.703 120.526 -1.823 RESID 230 (D): HA 4.606 4.606 4.411 0.195 RESID 230 (D): CA 55.923 55.923 57.183 -1.260 RESID 230 (D): H 8.194 8.194 7.777 0.417 RESID 231 (L): HA 4.318 4.318 3.936 0.382 RESID 231 (L): CA 58.827 58.827 58.214 0.613 RESID 231 (L): CB 42.389 42.389 41.929 0.460 RESID 231 (L): H 8.306 8.306 7.702 0.604 RESID 232 (V): N 117.552 117.552 118.350 -0.798 RESID 232 (V): HA 3.288 3.288 3.581 -0.293 RESID 232 (V): C 179.588 179.588 177.552 2.036 RESID 232 (V): CA 66.798 66.798 66.594 0.204 RESID 232 (V): CB 31.123 31.123 31.807 -0.684 RESID 232 (V): H 8.179 8.179 8.776 -0.597 RESID 233 (S): N 118.690 118.690 116.705 1.985 RESID 233 (S): HA 4.062 4.062 4.165 -0.103 RESID 233 (S): CA 57.294 57.294 62.657 -5.363 RESID 233 (S): CB 62.341 62.341 62.938 -0.597 RESID 233 (S): H 8.404 8.404 8.019 0.385 RESID 234 (R): N 121.871 121.871 121.501 0.370 RESID 234 (R): HA 4.305 4.305 4.053 0.252 RESID 234 (R): C 179.906 179.906 178.788 1.118 RESID 234 (R): CA 58.256 58.256 58.248 0.008 RESID 234 (R): CB 29.983 29.983 29.292 0.691 RESID 234 (R): H 8.311 8.311 8.493 -0.182 RESID 235 (V): N 122.011 122.011 120.182 1.829 RESID 235 (V): HA 3.836 3.836 3.777 0.059 RESID 235 (V): C 178.328 178.328 177.177 1.151 RESID 235 (V): CA 67.740 67.740 65.986 1.754 RESID 235 (V): CB 31.402 31.402 31.769 -0.367 RESID 235 (V): H 9.125 9.125 8.078 1.047 RESID 236 (T): N 117.768 117.768 117.093 0.675 RESID 236 (T): HA 3.885 3.885 3.903 -0.018 RESID 236 (T): C 175.954 175.954 176.591 -0.637 RESID 236 (T): CA 67.753 67.753 67.579 0.174 RESID 236 (T): CB 68.266 68.266 68.545 -0.279 RESID 236 (T): H 8.283 8.283 7.823 0.460 RESID 237 (E): N 121.497 121.497 121.576 -0.079 RESID 237 (E): HA 3.926 3.926 4.005 -0.079 RESID 237 (E): C 178.530 178.530 178.933 -0.403 RESID 237 (E): CA 59.641 59.641 59.620 0.021 RESID 237 (E): CB 29.328 29.328 29.175 0.153 RESID 237 (E): H 8.063 8.063 8.245 -0.182 RESID 238 (C): N 115.392 115.392 117.996 -2.604 RESID 238 (C): HA 3.668 3.668 4.118 -0.450 RESID 238 (C): C 176.940 176.940 177.196 -0.256 RESID 238 (C): CA 63.692 63.692 64.247 -0.555 RESID 238 (C): CB 25.734 25.734 27.084 -1.351 RESID 238 (C): H 7.445 7.445 8.297 -0.852 RESID 239 (L): N 120.825 120.825 119.342 1.483 RESID 239 (L): HA 4.031 4.031 4.170 -0.139 RESID 239 (L): C 177.743 177.743 179.555 -1.812 RESID 239 (L): CA 58.748 58.748 57.667 1.081 RESID 239 (L): CB 41.639 41.639 40.803 0.836 RESID 239 (L): H 8.436 8.436 8.022 0.414 RESID 240 (T): N 103.045 103.045 114.245 -11.200 RESID 240 (T): HA 4.392 4.392 4.418 -0.026 RESID 240 (T): C 176.271 176.271 176.114 0.157 RESID 240 (T): CA 63.086 63.086 65.528 -2.442 RESID 240 (T): CB 68.947 68.947 68.628 0.319 RESID 240 (T): H 8.104 8.104 8.010 0.094 RESID 241 (T): N 112.096 112.096 111.749 0.347 RESID 241 (T): HA 4.280 4.280 4.159 0.121 RESID 241 (T): C 175.165 175.165 175.482 -0.317 RESID 241 (T): CA 64.388 64.388 63.378 1.010 RESID 241 (T): CB 70.189 70.189 69.092 1.097 RESID 241 (T): H 7.548 7.548 7.430 0.118 RESID 242 (V): N 124.601 124.601 123.388 1.213 RESID 242 (V): HA 3.975 3.975 4.065 -0.090 RESID 242 (V): C 175.733 175.733 177.312 -1.579 RESID 242 (V): CA 62.642 62.642 61.551 1.091 RESID 242 (V): CB 30.538 30.538 31.835 -1.297 RESID 242 (V): H 7.697 7.697 7.526 0.171 RESID 243 (K): N 128.545 128.545 130.147 -1.602 RESID 243 (K): HA 4.035 4.035 3.959 0.076 RESID 243 (K): C 177.865 177.865 176.651 1.214 RESID 243 (K): CA 58.658 58.658 59.154 -0.495 RESID 243 (K): CB 32.251 32.251 32.317 -0.066 RESID 243 (K): H 8.505 8.505 8.861 -0.356 RESID 244 (S): N 119.187 119.187 111.324 7.863 RESID 244 (S): HA 4.128 4.128 4.405 -0.277 RESID 244 (S): CA 61.614 61.614 59.327 2.287 RESID 244 (S): CB 63.744 63.744 63.487 0.257 RESID 244 (S): H 8.803 8.803 8.059 0.744 RESID 245 (V): N 126.055 126.055 123.219 2.836 RESID 245 (V): HA 4.293 4.293 4.098 0.195 RESID 245 (V): C 175.540 175.540 174.627 0.913 RESID 245 (V): CA 63.466 63.466 61.709 1.757 RESID 245 (V): CB 30.417 30.417 31.519 -1.102 RESID 245 (V): H 8.309 8.309 7.670 0.639 RESID 246 (N): N 126.742 126.742 126.710 0.032 RESID 246 (N): HA 5.160 5.160 4.709 0.451 RESID 246 (N): C 177.384 177.384 176.280 1.104 RESID 246 (N): CA 51.109 51.109 53.535 -2.426 RESID 246 (N): CB 40.766 40.766 40.194 0.572 RESID 246 (N): H 9.199 9.199 8.891 0.308 RESID 247 (K): N 118.492 118.492 120.189 -1.697 RESID 247 (K): HA 3.895 3.895 4.181 -0.286 RESID 247 (K): C 178.943 178.943 178.677 0.266 RESID 247 (K): CA 60.542 60.542 59.438 1.104 RESID 247 (K): CB 32.102 32.102 32.612 -0.510 RESID 247 (K): H 8.651 8.651 8.703 -0.052 RESID 248 (T): N 119.277 119.277 113.678 5.599 RESID 248 (T): HA 4.039 4.039 4.466 -0.427 RESID 248 (T): CA 66.538 66.538 64.743 1.795 RESID 248 (T): CB 68.148 68.148 68.399 -0.251 RESID 248 (T): H 8.176 8.176 7.936 0.240 RESID 249 (D): N 124.062 124.062 121.990 2.072 RESID 249 (D): HA 4.353 4.353 4.423 -0.070 RESID 249 (D): C 178.531 178.531 178.441 0.090 RESID 249 (D): CA 57.049 57.049 58.066 -1.017 RESID 249 (D): CB 41.278 41.278 40.732 0.546 RESID 249 (D): H 8.638 8.638 8.286 0.352 RESID 250 (S): N 113.611 113.611 115.534 -1.923 RESID 250 (S): HA 3.980 3.980 4.079 -0.099 RESID 250 (S): CA 62.812 62.812 61.454 1.358 RESID 250 (S): CB 69.373 69.373 63.308 6.065 RESID 250 (S): H 8.257 8.257 8.452 -0.195 RESID 251 (Q): N 120.288 120.288 120.398 -0.110 RESID 251 (Q): HA 3.950 3.950 4.131 -0.181 RESID 251 (Q): C 178.815 178.815 178.060 0.755 RESID 251 (Q): CA 59.334 59.334 58.477 0.857 RESID 251 (Q): CB 27.866 27.866 28.013 -0.147 RESID 251 (Q): H 7.813 7.813 7.873 -0.060 RESID 252 (T): N 117.484 117.484 118.080 -0.596 RESID 252 (T): HA 4.030 4.030 4.006 0.024 RESID 252 (T): CA 66.031 66.031 66.154 -0.123 RESID 252 (T): CB 68.304 68.304 68.602 -0.298 RESID 252 (T): H 8.338 8.338 7.525 0.813 RESID 253 (L): N 125.619 125.619 121.361 4.258 RESID 253 (L): HA 4.115 4.115 4.083 0.032 RESID 253 (L): C 178.697 178.697 178.717 -0.020 RESID 253 (L): CA 58.994 58.994 57.001 1.993 RESID 253 (L): CB 42.185 42.185 40.523 1.663 RESID 253 (L): H 8.713 8.713 7.845 0.868 RESID 254 (L): N 118.472 118.472 120.376 -1.904 RESID 254 (L): HA 4.304 4.304 4.048 0.256 RESID 254 (L): CA 57.430 57.430 58.403 -0.973 RESID 254 (L): CB 41.043 41.043 41.621 -0.578 RESID 254 (L): H 8.357 8.357 7.949 0.408 RESID 255 (T): N 111.266 111.266 110.465 0.801 RESID 255 (T): HA 4.181 4.181 4.065 0.116 RESID 255 (T): C 175.525 175.525 176.017 -0.492 RESID 255 (T): CA 64.715 64.715 65.486 -0.771 RESID 255 (T): CB 68.863 68.863 68.999 -0.136 RESID 255 (T): H 7.962 7.962 8.026 -0.064 RESID 256 (T): N 117.728 117.728 114.767 2.961 RESID 256 (T): HA 3.929 3.929 4.071 -0.142 RESID 256 (T): C 174.296 174.296 175.266 -0.970 RESID 256 (T): CA 66.052 66.052 64.090 1.962 RESID 256 (T): CB 69.328 69.328 69.190 0.138 RESID 256 (T): H 7.800 7.800 7.459 0.341 RESID 257 (F): N 118.198 118.198 116.628 1.570 RESID 257 (F): HA 4.626 4.626 4.807 -0.181 RESID 257 (F): CA 59.201 59.201 57.080 2.121 RESID 257 (F): CB 40.514 40.514 40.223 0.291 RESID 257 (F): H 8.217 8.217 7.774 0.443 RESID 258 (G): N 107.174 107.174 108.012 -0.838 RESID 258 (G): C 172.689 172.689 174.428 -1.739 RESID 258 (G): CA 47.182 47.182 46.371 0.811 RESID 258 (G): H 8.279 8.279 7.851 0.428 RESID 259 (S): N 110.957 110.957 113.238 -2.281 RESID 259 (S): HA 4.604 4.604 4.668 -0.064 RESID 259 (S): C 174.484 174.484 173.853 0.631 RESID 259 (S): CA 55.946 55.946 57.258 -1.312 RESID 259 (S): CB 66.156 66.156 65.705 0.451 RESID 259 (S): H 7.560 7.560 7.684 -0.123 RESID 260 (L): N 124.466 124.466 126.352 -1.886 RESID 260 (L): HA 4.164 4.164 4.228 -0.064 RESID 260 (L): CA 57.763 57.763 57.651 0.112 RESID 260 (L): CB 40.402 40.402 41.907 -1.505 RESID 260 (L): H 10.469 10.469 8.550 1.919 RESID 261 (E): N 118.605 118.605 118.448 0.157 RESID 261 (E): HA 3.449 3.449 3.953 -0.504 RESID 261 (E): C 177.548 177.548 178.658 -1.110 RESID 261 (E): CA 60.038 60.038 59.145 0.893 RESID 261 (E): CB 29.792 29.792 28.797 0.995 RESID 261 (E): H 8.022 8.022 8.756 -0.734 RESID 262 (Q): N 117.616 117.616 118.300 -0.684 RESID 262 (Q): HA 4.102 4.102 4.071 0.031 RESID 262 (Q): C 178.041 178.041 178.236 -0.195 RESID 262 (Q): CA 58.323 58.323 58.082 0.241 RESID 262 (Q): CB 29.370 29.370 27.766 1.604 RESID 262 (Q): H 7.821 7.821 8.468 -0.647 RESID 263 (L): N 122.354 122.354 120.678 1.676 RESID 263 (L): HA 3.234 3.234 4.004 -0.770 RESID 263 (L): C 177.994 177.994 178.584 -0.590 RESID 263 (L): CA 58.293 58.293 58.003 0.290 RESID 263 (L): CB 42.457 42.457 41.913 0.544 RESID 263 (L): H 7.695 7.695 7.226 0.469 RESID 264 (I): N 117.795 117.795 117.908 -0.113 RESID 264 (I): HA 3.325 3.325 3.909 -0.584 RESID 264 (I): CA 64.763 64.763 62.353 2.410 RESID 264 (I): CB 38.056 38.056 37.914 0.142 RESID 264 (I): H 8.336 8.336 8.035 0.301 RESID 265 (A): N 117.638 117.638 120.796 -3.158 RESID 265 (A): HA 4.237 4.237 4.200 0.037 RESID 265 (A): C 177.359 177.359 177.354 0.005 RESID 265 (A): CA 52.409 52.409 53.352 -0.944 RESID 265 (A): CB 19.047 19.047 19.089 -0.042 RESID 265 (A): H 7.208 7.208 7.565 -0.357 RESID 266 (A): N 122.167 122.167 120.297 1.870 RESID 266 (A): HA 4.370 4.370 4.191 0.179 RESID 266 (A): C 177.988 177.988 176.590 1.398 RESID 266 (A): CA 52.459 52.459 51.808 0.651 RESID 266 (A): CB 19.779 19.779 19.360 0.419 RESID 266 (A): H 7.123 7.123 7.242 -0.119 RESID 267 (S): N 118.003 118.003 116.822 1.181 RESID 267 (S): HA 4.584 4.584 4.957 -0.373 RESID 267 (S): CA 56.929 56.929 56.638 0.291 RESID 267 (S): CB 65.366 65.366 65.115 0.251 RESID 267 (S): H 9.146 9.146 8.096 1.050 RESID 268 (R): N 121.004 121.004 121.860 -0.856 RESID 268 (R): HA 3.498 3.498 3.960 -0.462 RESID 268 (R): C 178.710 178.710 178.293 0.417 RESID 268 (R): CA 60.221 60.221 59.949 0.272 RESID 268 (R): CB 29.435 29.435 29.751 -0.316 RESID 268 (R): H 8.466 8.466 8.616 -0.150 RESID 269 (E): N 117.760 117.760 118.133 -0.373 RESID 269 (E): HA 3.887 3.887 4.123 -0.236 RESID 269 (E): C 178.429 178.429 178.487 -0.058 RESID 269 (E): CA 59.913 59.913 59.093 0.820 RESID 269 (E): CB 28.920 28.920 28.328 0.592 RESID 269 (E): H 8.391 8.391 8.560 -0.169 RESID 270 (D): N 119.993 119.993 119.865 0.128 RESID 270 (D): HA 4.435 4.435 4.595 -0.160 RESID 270 (D): C 180.203 180.203 178.497 1.706 RESID 270 (D): CA 56.936 56.936 56.460 0.476 RESID 270 (D): CB 40.768 40.768 40.860 -0.092 RESID 270 (D): H 8.030 8.030 7.613 0.417 RESID 271 (L): N 119.376 119.376 119.694 -0.318 RESID 271 (L): HA 4.188 4.188 4.477 -0.289 RESID 271 (L): C 178.277 178.277 179.283 -1.006 RESID 271 (L): CA 58.252 58.252 57.562 0.690 RESID 271 (L): CB 42.541 42.541 42.083 0.458 RESID 271 (L): H 8.100 8.100 8.597 -0.497 RESID 272 (A): N 117.966 117.966 121.067 -3.101 RESID 272 (A): HA 3.861 3.861 4.378 -0.517 RESID 272 (A): C 178.564 178.564 178.567 -0.003 RESID 272 (A): CA 53.953 53.953 53.484 0.469 RESID 272 (A): CB 17.955 17.955 18.730 -0.775 RESID 272 (A): H 7.845 7.845 7.778 0.067 RESID 273 (L): N 117.170 117.170 118.077 -0.907 RESID 273 (L): HA 4.276 4.276 4.268 0.008 RESID 273 (L): C 177.959 177.959 176.170 1.789 RESID 273 (L): CA 54.983 54.983 55.987 -1.004 RESID 273 (L): CB 42.333 42.333 42.373 -0.040 RESID 273 (L): H 7.423 7.423 7.421 0.002 RESID 274 (C): N 122.698 122.698 117.671 5.027 RESID 274 (C): HA 4.543 4.543 4.186 0.357 RESID 274 (C): C 173.427 173.427 173.603 -0.176 RESID 274 (C): CA 58.375 58.375 59.144 -0.769 RESID 274 (C): CB 26.976 26.976 27.043 -0.067 RESID 274 (C): H 7.713 7.713 7.575 0.138 RESID 275 (P): HA 4.273 4.273 4.286 -0.013 RESID 275 (P): C 177.271 177.271 177.438 -0.167 RESID 275 (P): CA 64.514 64.514 63.917 0.597 RESID 275 (P): CB 31.767 31.767 31.305 0.462 RESID 276 (G): N 111.211 111.211 114.617 -3.406 RESID 276 (G): C 174.184 174.184 174.740 -0.556 RESID 276 (G): CA 45.670 45.670 46.006 -0.336 RESID 276 (G): H 8.757 8.757 8.498 0.259 RESID 277 (L): N 123.822 123.822 120.607 3.215 RESID 277 (L): HA 4.392 4.392 4.618 -0.226 RESID 277 (L): C 177.650 177.650 175.448 2.202 RESID 277 (L): CA 56.240 56.240 55.837 0.403 RESID 277 (L): CB 42.026 42.026 43.787 -1.761 RESID 277 (L): H 7.757 7.757 7.369 0.388 RESID 278 (G): N 107.079 107.079 103.567 3.512 RESID 278 (G): C 172.133 172.133 172.229 -0.096 RESID 278 (G): CA 44.655 44.655 45.088 -0.433 RESID 278 (G): H 8.349 8.349 7.921 0.428 RESID 279 (P): HA 4.234 4.234 4.405 -0.171 RESID 279 (P): CA 65.293 65.293 64.339 0.954 RESID 279 (P): CB 31.886 31.886 32.622 -0.736 RESID 280 (Q): HA 4.248 4.248 4.094 0.154 RESID 280 (Q): CA 59.258 59.258 59.090 0.168 RESID 280 (Q): CB 28.178 28.178 27.965 0.213 RESID 281 (K): N 120.656 120.656 120.028 0.628 RESID 281 (K): HA 3.844 3.844 4.056 -0.212 RESID 281 (K): C 178.247 178.247 178.528 -0.281 RESID 281 (K): CA 60.208 60.208 59.532 0.676 RESID 281 (K): CB 33.451 33.451 31.267 2.184 RESID 281 (K): H 8.643 8.643 8.067 0.576 RESID 282 (A): N 117.707 117.707 122.044 -4.337 RESID 282 (A): HA 3.869 3.869 4.013 -0.144 RESID 282 (A): C 178.746 178.746 179.524 -0.778 RESID 282 (A): CA 55.582 55.582 55.318 0.264 RESID 282 (A): CB 18.835 18.835 18.340 0.495 RESID 282 (A): H 7.757 7.757 7.668 0.089 RESID 283 (R): N 116.840 116.840 118.324 -1.484 RESID 283 (R): HA 3.882 3.882 4.119 -0.237 RESID 283 (R): C 177.481 177.481 179.119 -1.638 RESID 283 (R): CA 59.800 59.800 58.400 1.400 RESID 283 (R): CB 29.546 29.546 29.440 0.106 RESID 283 (R): H 7.676 7.676 7.583 0.093 RESID 284 (R): N 117.269 117.269 119.419 -2.150 RESID 284 (R): HA 4.189 4.189 4.166 0.023 RESID 284 (R): C 179.412 179.412 178.876 0.536 RESID 284 (R): CA 59.349 59.349 57.957 1.392 RESID 284 (R): CB 30.477 30.477 29.323 1.154 RESID 284 (R): H 7.763 7.763 8.435 -0.672 RESID 285 (L): N 119.222 119.222 120.363 -1.141 RESID 285 (L): HA 4.169 4.169 3.977 0.192 RESID 285 (L): C 176.666 176.666 179.016 -2.350 RESID 285 (L): CA 57.716 57.716 58.212 -0.496 RESID 285 (L): CB 42.185 42.185 41.772 0.413 RESID 285 (L): H 8.380 8.380 8.669 -0.289 RESID 286 (F): N 118.854 118.854 119.685 -0.831 RESID 286 (F): HA 3.850 3.850 4.164 -0.314 RESID 286 (F): C 179.210 179.210 177.506 1.704 RESID 286 (F): CA 63.079 63.079 61.487 1.592 RESID 286 (F): CB 39.430 39.430 39.263 0.167 RESID 286 (F): H 8.647 8.647 8.095 0.552 RESID 287 (D): N 119.341 119.341 119.771 -0.430 RESID 287 (D): HA 4.611 4.611 4.328 0.283 RESID 287 (D): C 178.829 178.829 178.342 0.487 RESID 287 (D): CA 57.648 57.648 58.161 -0.513 RESID 287 (D): CB 39.437 39.437 41.092 -1.655 RESID 287 (D): H 8.803 8.803 8.292 0.511 RESID 288 (V): N 121.334 121.334 115.118 6.216 RESID 288 (V): HA 3.596 3.596 3.796 -0.200 RESID 288 (V): C 175.922 175.922 177.731 -1.809 RESID 288 (V): CA 67.133 67.133 65.899 1.234 RESID 288 (V): CB 30.952 30.952 31.868 -0.916 RESID 288 (V): H 7.898 7.898 8.059 -0.161 RESID 289 (L): N 113.845 113.845 116.817 -2.972 RESID 289 (L): HA 3.580 3.580 4.009 -0.429 RESID 289 (L): C 175.067 175.067 177.636 -2.569 RESID 289 (L): CA 55.429 55.429 56.637 -1.208 RESID 289 (L): CB 41.670 41.670 42.109 -0.439 RESID 289 (L): H 7.133 7.133 7.811 -0.678 RESID 290 (H): N 110.324 110.324 113.997 -3.673 RESID 290 (H): HA 4.445 4.445 4.563 -0.118 RESID 290 (H): C 175.218 175.218 175.516 -0.298 RESID 290 (H): CA 56.054 56.054 56.065 -0.011 RESID 290 (H): CB 30.283 30.283 31.035 -0.752 RESID 290 (H): H 7.344 7.344 7.436 -0.092 RESID 291 (E): N 126.466 126.466 121.646 4.820 RESID 291 (E): HA 4.442 4.442 4.472 -0.030 RESID 291 (E): C 172.740 172.740 174.797 -2.057 RESID 291 (E): CA 55.506 55.506 53.594 1.912 RESID 291 (E): CB 29.627 29.627 29.852 -0.225 RESID 291 (E): H 8.896 8.896 7.724 1.172 RESID 292 (P): HA 4.709 4.709 4.176 0.533 RESID 292 (P): CA 61.807 61.807 62.208 -0.401 RESID 292 (P): CB 31.722 31.722 32.218 -0.496 RESID 293 (F): N 117.379 117.379 121.543 -4.164 RESID 293 (F): HA 4.544 4.544 4.308 0.236 RESID 293 (F): C 177.464 177.464 176.614 0.850 RESID 293 (F): CA 61.451 61.451 60.482 0.969 RESID 293 (F): CB 40.333 40.333 38.523 1.810 RESID 293 (F): H 7.937 7.937 8.197 -0.260 RESID 294 (L): N 116.675 116.675 116.779 -0.104 RESID 294 (L): HA 4.732 4.732 4.448 0.284 RESID 294 (L): C 176.724 176.724 177.649 -0.925 RESID 294 (L): CA 54.095 54.095 54.835 -0.740 RESID 294 (L): CB 42.219 42.219 41.220 0.999 RESID 294 (L): H 8.218 8.218 7.952 0.266 RESID 295 (K): N 121.803 121.803 116.328 5.475 RESID 295 (K): HA 4.162 4.162 3.916 0.246 RESID 295 (K): C 176.701 176.701 175.826 0.875 RESID 295 (K): CA 57.369 57.369 58.642 -1.273 RESID 295 (K): CB 33.199 33.199 31.427 1.772 RESID 295 (K): H 8.133 8.133 7.910 0.223 RESID 296 (V): N 122.162 122.162 116.491 5.671 RESID 296 (V): HA 4.446 4.446 4.403 0.043 RESID 296 (V): C 174.315 174.315 173.734 0.581 RESID 296 (V): CA 59.430 59.430 59.215 0.215 RESID 296 (V): CB 32.830 32.830 31.491 1.339 RESID 296 (V): H 8.307 8.307 7.800 0.507 RESID 297 (P): HA 4.433 4.433 4.418 0.015 RESID 297 (P): C 177.516 177.516 177.529 -0.013 RESID 297 (P): CA 63.390 63.390 62.599 0.791 RESID 297 (P): CB 32.062 32.062 32.544 -0.482 RESID 298 (G): N 109.482 109.482 108.039 1.443 RESID 298 (G): C 174.776 174.776 176.114 -1.338 RESID 298 (G): CA 45.311 45.311 45.500 -0.189 RESID 298 (G): H 8.595 8.595 8.457 0.138 RESID 299 (G): N 108.802 108.802 108.808 -0.006 RESID 299 (G): C 174.255 174.255 174.448 -0.193 RESID 299 (G): CA 45.324 45.324 44.466 0.858 RESID 299 (G): H 8.432 8.432 8.363 0.069 RESID 300 (L): N 121.362 121.362 119.431 1.931 RESID 300 (L): HA 4.330 4.330 4.372 -0.042 RESID 300 (L): C 177.493 177.493 176.668 0.825 RESID 300 (L): CA 55.291 55.291 55.341 -0.050 RESID 300 (L): CB 42.214 42.214 42.381 -0.167 RESID 300 (L): H 8.271 8.271 7.594 0.677 RESID 301 (E): N 121.269 121.269 115.186 6.083 RESID 301 (E): HA 4.210 4.210 3.869 0.341 RESID 301 (E): C 176.203 176.203 176.692 -0.489 RESID 301 (E): CA 56.688 56.688 55.325 1.363 RESID 301 (E): CB 30.066 30.066 30.828 -0.761 RESID 301 (E): H 8.573 8.573 7.433 1.140 RESID 302 (H): N 119.889 119.889 113.939 5.950 RESID 302 (H): HA 4.430 4.430 4.214 0.216 RESID 302 (H): C 174.887 174.887 174.965 -0.078 RESID 302 (H): CA 56.443 56.443 58.762 -2.319 RESID 302 (H): CB 30.291 30.291 28.863 1.429 RESID 302 (H): H 8.358 8.358 7.998 0.360 N HA C CA CB H RESID 214 (R): 3.824 0.529 1.117 -0.399 2.708 -0.049 RESID 215 (R): 2.900 -0.094 -0.133 -0.096 -0.113 0.242 RESID 216 (R): 0.479 0.348 1.593 -0.873 3.248 -0.413 RESID 217 (Y): 5.249 -0.070 0.963 2.201 -1.722 0.689 RESID 218 (N): 1.590 0.462 -1.432 -3.066 1.643 -1.291 RESID 219 (M): 1.043 -0.171 -0.501 -1.516 0.408 0.533 RESID 220 (A): -0.125 0.198 -0.570 -1.940 0.502 0.876 RESID 221 (D): -0.777 0.154 -1.141 -2.394 0.336 -0.116 RESID 222 (L): 0.020 0.278 -0.213 -1.657 -0.196 0.085 RESID 223 (L): 2.357 0.462 -0.861 -1.740 0.085 0.014 RESID 224 (M): 0.751 ----- -0.737 -2.773 0.862 -0.125 RESID 225 (E): 1.650 0.132 ----- -2.160 0.356 -0.033 RESID 226 (K): 2.919 0.195 -2.449 -1.061 0.711 0.490 RESID 227 (L): 2.383 0.421 -0.643 -2.145 0.561 -0.059 RESID 228 (E): 2.790 0.178 -0.400 -1.517 1.177 -0.316 RESID 229 (Q): 0.404 0.332 ----- -1.944 0.776 0.357 RESID 230 (D): -1.823 0.195 ----- -1.260 ----- 0.417 RESID 231 (L): ----- 0.382 ----- 0.613 0.460 0.604 RESID 232 (V): -0.798 -0.293 2.036 0.204 -0.684 -0.597 RESID 233 (S): 1.985 -0.103 ----- -5.363 -0.597 0.385 RESID 234 (R): 0.370 0.252 1.118 0.008 0.691 -0.182 RESID 235 (V): 1.829 0.059 1.151 1.754 -0.367 1.047 RESID 236 (T): 0.675 -0.018 -0.637 0.174 -0.279 0.460 RESID 237 (E): -0.079 -0.079 -0.403 0.021 0.153 -0.182 RESID 238 (C): -2.604 -0.450 -0.256 -0.555 -1.351 -0.852 RESID 239 (L): 1.483 -0.139 -1.812 1.081 0.836 0.414 RESID 240 (T): -11.200 -0.026 0.157 -2.442 0.319 0.094 RESID 241 (T): 0.347 0.121 -0.317 1.010 1.097 0.118 RESID 242 (V): 1.213 -0.090 -1.579 1.091 -1.297 0.171 RESID 243 (K): -1.602 0.076 1.214 -0.495 -0.066 -0.356 RESID 244 (S): 7.863 -0.277 ----- 2.287 0.257 0.744 RESID 245 (V): 2.836 0.195 0.913 1.757 -1.102 0.639 RESID 246 (N): 0.032 0.451 1.104 -2.426 0.572 0.308 RESID 247 (K): -1.697 -0.286 0.266 1.104 -0.510 -0.052 RESID 248 (T): 5.599 -0.427 ----- 1.795 -0.251 0.240 RESID 249 (D): 2.072 -0.070 0.090 -1.017 0.546 0.352 RESID 250 (S): -1.923 -0.099 ----- 1.358 6.065 -0.195 RESID 251 (Q): -0.110 -0.181 0.755 0.857 -0.147 -0.060 RESID 252 (T): -0.596 0.024 ----- -0.123 -0.298 0.813 RESID 253 (L): 4.258 0.032 -0.020 1.993 1.663 0.868 RESID 254 (L): -1.904 0.256 ----- -0.973 -0.578 0.408 RESID 255 (T): 0.801 0.116 -0.492 -0.771 -0.136 -0.064 RESID 256 (T): 2.961 -0.142 -0.970 1.962 0.138 0.341 RESID 257 (F): 1.570 -0.181 ----- 2.121 0.291 0.443 RESID 258 (G): -0.838 ----- -1.739 0.811 ----- 0.428 RESID 259 (S): -2.281 -0.064 0.631 -1.312 0.451 -0.123 RESID 260 (L): -1.886 -0.064 ----- 0.112 -1.505 1.919 RESID 261 (E): 0.157 -0.504 -1.110 0.893 0.995 -0.734 RESID 262 (Q): -0.684 0.031 -0.195 0.241 1.604 -0.647 RESID 263 (L): 1.676 -0.770 -0.590 0.290 0.544 0.469 RESID 264 (I): -0.113 -0.584 ----- 2.410 0.142 0.301 RESID 265 (A): -3.158 0.037 0.005 -0.944 -0.042 -0.357 RESID 266 (A): 1.870 0.179 1.398 0.651 0.419 -0.119 RESID 267 (S): 1.181 -0.373 ----- 0.291 0.251 1.050 RESID 268 (R): -0.856 -0.462 0.417 0.272 -0.316 -0.150 RESID 269 (E): -0.373 -0.236 -0.058 0.820 0.592 -0.169 RESID 270 (D): 0.128 -0.160 1.706 0.476 -0.092 0.417 RESID 271 (L): -0.318 -0.289 -1.006 0.690 0.458 -0.497 RESID 272 (A): -3.101 -0.517 -0.003 0.469 -0.775 0.067 RESID 273 (L): -0.907 0.008 1.789 -1.004 -0.040 0.002 RESID 274 (C): 5.027 0.357 -0.176 -0.769 -0.067 0.138 RESID 275 (P): ----- -0.013 -0.167 0.597 0.462 ----- RESID 276 (G): -3.406 ----- -0.556 -0.336 ----- 0.259 RESID 277 (L): 3.215 -0.226 2.202 0.403 -1.761 0.388 RESID 278 (G): 3.512 ----- -0.096 -0.433 ----- 0.428 RESID 279 (P): ----- -0.171 ----- 0.954 -0.736 ----- RESID 280 (Q): ----- 0.154 ----- 0.168 0.213 ----- RESID 281 (K): 0.628 -0.212 -0.281 0.676 2.184 0.576 RESID 282 (A): -4.337 -0.144 -0.778 0.264 0.495 0.089 RESID 283 (R): -1.484 -0.237 -1.638 1.400 0.106 0.093 RESID 284 (R): -2.150 0.023 0.536 1.392 1.154 -0.672 RESID 285 (L): -1.141 0.192 -2.350 -0.496 0.413 -0.289 RESID 286 (F): -0.831 -0.314 1.704 1.592 0.167 0.552 RESID 287 (D): -0.430 0.283 0.487 -0.513 -1.655 0.511 RESID 288 (V): 6.216 -0.200 -1.809 1.234 -0.916 -0.161 RESID 289 (L): -2.972 -0.429 -2.569 -1.208 -0.439 -0.678 RESID 290 (H): -3.673 -0.118 -0.298 -0.011 -0.752 -0.092 RESID 291 (E): 4.820 -0.030 -2.057 1.912 -0.225 1.172 RESID 292 (P): ----- 0.533 ----- -0.401 -0.496 ----- RESID 293 (F): -4.164 0.236 0.850 0.969 1.810 -0.260 RESID 294 (L): -0.104 0.284 -0.925 -0.740 0.999 0.266 RESID 295 (K): 5.475 0.246 0.875 -1.273 1.772 0.223 RESID 296 (V): 5.671 0.043 0.581 0.215 1.339 0.507 RESID 297 (P): ----- 0.015 -0.013 0.791 -0.482 ----- RESID 298 (G): 1.443 ----- -1.338 -0.189 ----- 0.138 RESID 299 (G): -0.006 ----- -0.193 0.858 ----- 0.069 RESID 300 (L): 1.931 -0.042 0.825 -0.050 -0.167 0.677 RESID 301 (E): 6.083 0.341 -0.489 1.363 -0.761 1.140 RESID 302 (H): 5.950 0.216 -0.078 -2.319 1.429 0.360 DATA CS_STAT_INFO N RMS: 2.991 ppm Count: 84 Average Difference: -0.648 +/- 2.937 ppm DATA CS_STAT_INFO HA RMS: 0.274 ppm Count: 94 Average Difference: -0.017 +/- 0.275 ppm DATA CS_STAT_INFO C RMS: 1.091 ppm Count: 73 Average Difference: 0.138 +/- 1.090 ppm DATA CS_STAT_INFO CA RMS: 1.411 ppm Count: 90 Average Difference: 0.078 +/- 1.417 ppm DATA CS_STAT_INFO CB RMS: 1.160 ppm Count: 84 Average Difference: -0.290 +/- 1.130 ppm DATA CS_STAT_INFO HN RMS: 0.527 ppm Count: 85 Average Difference: -0.171 +/- 0.501 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 213 (I): N 123.936 123.936 119.250 4.686 RESID 213 (I): HA 4.174 4.174 4.413 -0.239 RESID 213 (I): C 175.933 175.933 175.967 -0.034 RESID 213 (I): CA 60.955 60.955 60.862 0.093 RESID 213 (I): CB 38.605 38.605 38.733 -0.128 RESID 213 (I): H 8.501 8.501 8.114 0.387 RESID 214 (R): N 126.456 126.456 120.244 6.212 RESID 214 (R): HA 4.421 4.421 4.153 0.268 RESID 214 (R): C 175.884 175.884 175.105 0.779 RESID 214 (R): CA 55.888 55.888 56.800 -0.912 RESID 214 (R): CB 30.889 30.889 28.868 2.021 RESID 214 (R): H 8.578 8.578 8.535 0.043 RESID 215 (R): N 123.448 123.448 120.339 3.109 RESID 215 (R): HA 4.314 4.314 4.390 -0.076 RESID 215 (R): C 175.825 175.825 176.627 -0.802 RESID 215 (R): CA 55.983 55.983 56.052 -0.069 RESID 215 (R): CB 30.933 30.933 30.923 0.010 RESID 215 (R): H 8.566 8.566 8.340 0.226 RESID 216 (R): N 122.366 122.366 116.932 5.434 RESID 216 (R): HA 4.373 4.373 4.093 0.280 RESID 216 (R): C 175.759 175.759 175.225 0.534 RESID 216 (R): CA 55.992 55.992 58.052 -2.060 RESID 216 (R): CB 30.981 30.981 27.815 3.166 RESID 216 (R): H 8.487 8.487 8.748 -0.261 RESID 217 (Y): N 121.206 121.206 117.854 3.352 RESID 217 (Y): HA 4.625 4.625 4.481 0.144 RESID 217 (Y): C 175.276 175.276 173.711 1.565 RESID 217 (Y): CA 57.594 57.594 58.468 -0.874 RESID 217 (Y): CB 39.016 39.016 39.914 -0.898 RESID 217 (Y): H 8.400 8.400 7.895 0.505 RESID 218 (N): N 120.537 120.537 118.949 1.588 RESID 218 (N): HA 4.754 4.754 4.543 0.211 RESID 218 (N): C 175.283 175.283 174.620 0.663 RESID 218 (N): CA 52.790 52.790 53.333 -0.543 RESID 218 (N): CB 38.963 38.963 38.406 0.557 RESID 218 (N): H 8.596 8.596 8.362 0.234 RESID 219 (M): N 121.169 121.169 117.186 3.983 RESID 219 (M): HA 4.340 4.340 4.658 -0.318 RESID 219 (M): C 176.606 176.606 176.739 -0.133 RESID 219 (M): CA 56.627 56.627 56.420 0.207 RESID 219 (M): CB 32.148 32.148 31.781 0.367 RESID 219 (M): H 8.497 8.497 8.448 0.049 RESID 220 (A): N 122.833 122.833 124.975 -2.142 RESID 220 (A): HA 4.238 4.238 3.961 0.277 RESID 220 (A): C 178.397 178.397 179.161 -0.764 RESID 220 (A): CA 53.666 53.666 55.779 -2.113 RESID 220 (A): CB 18.820 18.820 17.747 1.073 RESID 220 (A): H 8.360 8.360 8.325 0.035 RESID 221 (D): N 118.716 118.716 116.585 2.131 RESID 221 (D): HA 4.539 4.539 4.429 0.110 RESID 221 (D): C 177.103 177.103 178.018 -0.915 RESID 221 (D): CA 55.298 55.298 56.222 -0.924 RESID 221 (D): CB 40.841 40.841 40.160 0.681 RESID 221 (D): H 8.148 8.148 8.589 -0.441 RESID 222 (L): N 121.512 121.512 122.059 -0.547 RESID 222 (L): HA 4.274 4.274 4.203 0.071 RESID 222 (L): C 178.323 178.323 178.261 0.062 RESID 222 (L): CA 56.407 56.407 57.501 -1.094 RESID 222 (L): CB 41.914 41.914 42.097 -0.183 RESID 222 (L): H 8.061 8.061 7.486 0.575 RESID 223 (L): N 120.847 120.847 120.210 0.637 RESID 223 (L): HA 4.289 4.289 4.036 0.253 RESID 223 (L): C 178.216 178.216 178.518 -0.302 RESID 223 (L): CA 56.268 56.268 57.693 -1.425 RESID 223 (L): CB 41.785 41.785 41.709 0.076 RESID 223 (L): H 8.125 8.125 8.413 -0.288 RESID 224 (M): N 119.639 119.639 118.937 0.702 RESID 224 (M): C 177.185 177.185 177.655 -0.470 RESID 224 (M): CA 56.521 56.521 59.707 -3.186 RESID 224 (M): CB 33.235 33.235 32.150 1.085 RESID 224 (M): H 8.120 8.120 8.544 -0.424 RESID 225 (E): N 121.352 121.352 119.275 2.077 RESID 225 (E): HA 4.258 4.258 3.887 0.371 RESID 225 (E): CA 57.389 57.389 59.891 -2.502 RESID 225 (E): CB 29.980 29.980 29.538 0.442 RESID 225 (E): H 8.439 8.439 7.985 0.454 RESID 226 (K): N 121.603 121.603 118.972 2.631 RESID 226 (K): HA 4.339 4.339 4.131 0.208 RESID 226 (K): C 176.938 176.938 179.409 -2.471 RESID 226 (K): CA 57.020 57.020 58.587 -1.567 RESID 226 (K): CB 32.695 32.695 32.115 0.580 RESID 226 (K): H 8.296 8.296 7.584 0.712 RESID 227 (L): N 122.519 122.519 120.737 1.782 RESID 227 (L): HA 4.341 4.341 3.850 0.491 RESID 227 (L): C 178.318 178.318 178.643 -0.325 RESID 227 (L): CA 56.151 56.151 58.406 -2.255 RESID 227 (L): CB 42.171 42.171 41.587 0.584 RESID 227 (L): H 8.272 8.272 8.443 -0.171 RESID 228 (E): N 120.802 120.802 117.554 3.248 RESID 228 (E): HA 4.078 4.078 3.858 0.220 RESID 228 (E): C 178.315 178.315 178.909 -0.594 RESID 228 (E): CA 57.718 57.718 59.296 -1.578 RESID 228 (E): CB 30.110 30.110 28.868 1.242 RESID 228 (E): H 8.341 8.341 8.397 -0.056 RESID 229 (Q): N 120.935 120.935 120.298 0.637 RESID 229 (Q): HA 4.265 4.265 3.990 0.275 RESID 229 (Q): CA 57.280 57.280 58.901 -1.621 RESID 229 (Q): CB 29.470 29.470 28.754 0.716 RESID 229 (Q): H 8.516 8.516 7.935 0.581 RESID 230 (D): N 118.703 118.703 120.334 -1.631 RESID 230 (D): HA 4.606 4.606 4.389 0.217 RESID 230 (D): CA 55.923 55.923 57.383 -1.460 RESID 230 (D): H 8.194 8.194 7.863 0.331 RESID 231 (L): HA 4.318 4.318 3.943 0.375 RESID 231 (L): CA 58.827 58.827 58.363 0.464 RESID 231 (L): CB 42.389 42.389 41.946 0.443 RESID 231 (L): H 8.306 8.306 8.178 0.128 RESID 232 (V): N 117.552 117.552 118.032 -0.480 RESID 232 (V): HA 3.288 3.288 3.558 -0.270 RESID 232 (V): C 179.588 179.588 177.501 2.087 RESID 232 (V): CA 66.798 66.798 66.474 0.324 RESID 232 (V): CB 31.123 31.123 31.694 -0.571 RESID 232 (V): H 8.179 8.179 8.562 -0.383 RESID 233 (S): N 118.690 118.690 116.177 2.513 RESID 233 (S): HA 4.062 4.062 4.207 -0.145 RESID 233 (S): CA 57.294 57.294 62.059 -4.764 RESID 233 (S): CB 62.341 62.341 62.839 -0.498 RESID 233 (S): H 8.404 8.404 7.721 0.683 RESID 234 (R): N 121.871 121.871 121.123 0.748 RESID 234 (R): HA 4.305 4.305 4.059 0.246 RESID 234 (R): C 179.906 179.906 178.640 1.266 RESID 234 (R): CA 58.256 58.256 58.438 -0.182 RESID 234 (R): CB 29.983 29.983 29.271 0.712 RESID 234 (R): H 8.311 8.311 8.465 -0.154 RESID 235 (V): N 122.011 122.011 119.707 2.304 RESID 235 (V): HA 3.836 3.836 3.812 0.024 RESID 235 (V): C 178.328 178.328 177.600 0.728 RESID 235 (V): CA 67.740 67.740 66.331 1.409 RESID 235 (V): CB 31.402 31.402 31.422 -0.020 RESID 235 (V): H 9.125 9.125 8.307 0.818 RESID 236 (T): N 117.768 117.768 117.289 0.479 RESID 236 (T): HA 3.885 3.885 3.969 -0.083 RESID 236 (T): C 175.954 175.954 176.953 -0.999 RESID 236 (T): CA 67.753 67.753 67.657 0.096 RESID 236 (T): CB 68.266 68.266 68.694 -0.428 RESID 236 (T): H 8.283 8.283 7.800 0.483 RESID 237 (E): N 121.497 121.497 122.076 -0.579 RESID 237 (E): HA 3.926 3.926 3.943 -0.017 RESID 237 (E): C 178.530 178.530 178.835 -0.305 RESID 237 (E): CA 59.641 59.641 59.657 -0.017 RESID 237 (E): CB 29.328 29.328 29.445 -0.117 RESID 237 (E): H 8.063 8.063 8.259 -0.196 RESID 238 (C): N 115.392 115.392 117.871 -2.479 RESID 238 (C): HA 3.668 3.668 4.118 -0.450 RESID 238 (C): C 176.940 176.940 177.353 -0.413 RESID 238 (C): CA 63.692 63.692 64.825 -1.133 RESID 238 (C): CB 25.734 25.734 27.264 -1.530 RESID 238 (C): H 7.445 7.445 8.665 -1.220 RESID 239 (L): N 120.825 120.825 118.756 2.069 RESID 239 (L): HA 4.031 4.031 4.219 -0.188 RESID 239 (L): C 177.743 177.743 179.374 -1.631 RESID 239 (L): CA 58.748 58.748 57.603 1.145 RESID 239 (L): CB 41.639 41.639 41.176 0.463 RESID 239 (L): H 8.436 8.436 7.836 0.600 RESID 240 (T): N 103.045 103.045 114.018 -10.973 RESID 240 (T): HA 4.392 4.392 4.180 0.212 RESID 240 (T): C 176.271 176.271 175.896 0.375 RESID 240 (T): CA 63.086 63.086 65.595 -2.509 RESID 240 (T): CB 68.947 68.947 68.570 0.377 RESID 240 (T): H 8.104 8.104 7.857 0.247 RESID 241 (T): N 112.096 112.096 112.314 -0.218 RESID 241 (T): HA 4.280 4.280 4.125 0.155 RESID 241 (T): C 175.165 175.165 175.142 0.023 RESID 241 (T): CA 64.388 64.388 63.419 0.969 RESID 241 (T): CB 70.189 70.189 68.955 1.234 RESID 241 (T): H 7.548 7.548 7.434 0.114 RESID 242 (V): N 124.601 124.601 123.869 0.732 RESID 242 (V): HA 3.975 3.975 4.056 -0.081 RESID 242 (V): C 175.733 175.733 177.007 -1.274 RESID 242 (V): CA 62.642 62.642 62.529 0.112 RESID 242 (V): CB 30.538 30.538 32.068 -1.530 RESID 242 (V): H 7.697 7.697 7.396 0.301 RESID 243 (K): N 128.545 128.545 129.001 -0.456 RESID 243 (K): HA 4.035 4.035 4.040 -0.005 RESID 243 (K): C 177.865 177.865 176.617 1.248 RESID 243 (K): CA 58.658 58.658 58.918 -0.260 RESID 243 (K): CB 32.251 32.251 31.784 0.467 RESID 243 (K): H 8.505 8.505 8.862 -0.357 RESID 244 (S): N 119.187 119.187 113.107 6.080 RESID 244 (S): HA 4.128 4.128 4.512 -0.384 RESID 244 (S): CA 61.614 61.614 59.126 2.488 RESID 244 (S): CB 63.744 63.744 63.602 0.142 RESID 244 (S): H 8.803 8.803 8.055 0.748 RESID 245 (V): N 126.055 126.055 122.274 3.781 RESID 245 (V): HA 4.293 4.293 4.208 0.085 RESID 245 (V): C 175.540 175.540 174.975 0.565 RESID 245 (V): CA 63.466 63.466 62.183 1.283 RESID 245 (V): CB 30.417 30.417 32.452 -2.034 RESID 245 (V): H 8.309 8.309 7.767 0.542 RESID 246 (N): N 126.742 126.742 123.242 3.500 RESID 246 (N): HA 5.160 5.160 4.903 0.257 RESID 246 (N): C 177.384 177.384 175.775 1.609 RESID 246 (N): CA 51.109 51.109 51.645 -0.536 RESID 246 (N): CB 40.766 40.766 41.514 -0.748 RESID 246 (N): H 9.199 9.199 8.305 0.894 RESID 247 (K): N 118.492 118.492 121.193 -2.701 RESID 247 (K): HA 3.895 3.895 4.189 -0.294 RESID 247 (K): C 178.943 178.943 178.480 0.463 RESID 247 (K): CA 60.542 60.542 59.794 0.748 RESID 247 (K): CB 32.102 32.102 32.378 -0.276 RESID 247 (K): H 8.651 8.651 8.644 0.007 RESID 248 (T): N 119.277 119.277 114.226 5.051 RESID 248 (T): HA 4.039 4.039 4.152 -0.113 RESID 248 (T): CA 66.538 66.538 65.057 1.481 RESID 248 (T): CB 68.148 68.148 68.139 0.008 RESID 248 (T): H 8.176 8.176 8.182 -0.006 RESID 249 (D): N 124.062 124.062 120.970 3.092 RESID 249 (D): HA 4.353 4.353 4.443 -0.090 RESID 249 (D): C 178.531 178.531 178.508 0.023 RESID 249 (D): CA 57.049 57.049 57.929 -0.880 RESID 249 (D): CB 41.278 41.278 40.995 0.283 RESID 249 (D): H 8.638 8.638 8.267 0.371 RESID 250 (S): N 113.611 113.611 115.672 -2.061 RESID 250 (S): HA 3.980 3.980 4.130 -0.150 RESID 250 (S): CA 62.812 62.812 61.358 1.454 RESID 250 (S): CB 69.373 69.373 63.450 5.923 RESID 250 (S): H 8.257 8.257 8.380 -0.123 RESID 251 (Q): N 120.288 120.288 119.288 1.000 RESID 251 (Q): HA 3.950 3.950 4.131 -0.181 RESID 251 (Q): C 178.815 178.815 177.891 0.924 RESID 251 (Q): CA 59.334 59.334 58.539 0.795 RESID 251 (Q): CB 27.866 27.866 28.055 -0.189 RESID 251 (Q): H 7.813 7.813 8.390 -0.577 RESID 252 (T): N 117.484 117.484 117.183 0.301 RESID 252 (T): HA 4.030 4.030 4.057 -0.027 RESID 252 (T): CA 66.031 66.031 66.068 -0.037 RESID 252 (T): CB 68.304 68.304 68.399 -0.095 RESID 252 (T): H 8.338 8.338 7.359 0.979 RESID 253 (L): N 125.619 125.619 121.614 4.005 RESID 253 (L): HA 4.115 4.115 4.003 0.112 RESID 253 (L): C 178.697 178.697 178.432 0.265 RESID 253 (L): CA 58.994 58.994 57.622 1.372 RESID 253 (L): CB 42.185 42.185 41.114 1.071 RESID 253 (L): H 8.713 8.713 7.655 1.058 RESID 254 (L): N 118.472 118.472 119.758 -1.286 RESID 254 (L): HA 4.304 4.304 4.054 0.250 RESID 254 (L): CA 57.430 57.430 58.272 -0.842 RESID 254 (L): CB 41.043 41.043 41.457 -0.414 RESID 254 (L): H 8.357 8.357 7.825 0.532 RESID 255 (T): N 111.266 111.266 111.069 0.197 RESID 255 (T): HA 4.181 4.181 4.123 0.058 RESID 255 (T): C 175.525 175.525 176.224 -0.699 RESID 255 (T): CA 64.715 64.715 65.285 -0.570 RESID 255 (T): CB 68.863 68.863 68.812 0.051 RESID 255 (T): H 7.962 7.962 7.712 0.250 RESID 256 (T): N 117.728 117.728 115.765 1.963 RESID 256 (T): HA 3.929 3.929 4.070 -0.141 RESID 256 (T): C 174.296 174.296 175.109 -0.813 RESID 256 (T): CA 66.052 66.052 64.345 1.707 RESID 256 (T): CB 69.328 69.328 69.251 0.077 RESID 256 (T): H 7.800 7.800 7.463 0.337 RESID 257 (F): N 118.198 118.198 116.383 1.815 RESID 257 (F): HA 4.626 4.626 4.818 -0.192 RESID 257 (F): CA 59.201 59.201 57.103 2.098 RESID 257 (F): CB 40.514 40.514 40.143 0.371 RESID 257 (F): H 8.217 8.217 7.698 0.519 RESID 258 (G): N 107.174 107.174 108.025 -0.851 RESID 258 (G): C 172.689 172.689 174.259 -1.570 RESID 258 (G): CA 47.182 47.182 46.390 0.792 RESID 258 (G): H 8.279 8.279 7.842 0.437 RESID 259 (S): N 110.957 110.957 112.418 -1.461 RESID 259 (S): HA 4.604 4.604 4.671 -0.067 RESID 259 (S): C 174.484 174.484 174.364 0.120 RESID 259 (S): CA 55.946 55.946 56.335 -0.389 RESID 259 (S): CB 66.156 66.156 64.770 1.386 RESID 259 (S): H 7.560 7.560 7.557 0.003 RESID 260 (L): N 124.466 124.466 124.801 -0.335 RESID 260 (L): HA 4.164 4.164 4.363 -0.199 RESID 260 (L): CA 57.763 57.763 57.179 0.584 RESID 260 (L): CB 40.402 40.402 42.558 -2.156 RESID 260 (L): H 10.469 10.469 8.646 1.823 RESID 261 (E): N 118.605 118.605 118.980 -0.375 RESID 261 (E): HA 3.449 3.449 3.822 -0.373 RESID 261 (E): C 177.548 177.548 178.443 -0.895 RESID 261 (E): CA 60.038 60.038 60.119 -0.081 RESID 261 (E): CB 29.792 29.792 29.197 0.595 RESID 261 (E): H 8.022 8.022 8.135 -0.113 RESID 262 (Q): N 117.616 117.616 115.968 1.648 RESID 262 (Q): HA 4.102 4.102 3.999 0.103 RESID 262 (Q): C 178.041 178.041 177.589 0.452 RESID 262 (Q): CA 58.323 58.323 57.710 0.613 RESID 262 (Q): CB 29.370 29.370 28.444 0.926 RESID 262 (Q): H 7.821 7.821 8.425 -0.604 RESID 263 (L): N 122.354 122.354 119.148 3.206 RESID 263 (L): HA 3.234 3.234 3.839 -0.605 RESID 263 (L): C 177.994 177.994 178.854 -0.860 RESID 263 (L): CA 58.293 58.293 57.231 1.062 RESID 263 (L): CB 42.457 42.457 42.730 -0.273 RESID 263 (L): H 7.695 7.695 7.542 0.153 RESID 264 (I): N 117.795 117.795 120.209 -2.414 RESID 264 (I): HA 3.325 3.325 3.832 -0.507 RESID 264 (I): CA 64.763 64.763 62.904 1.859 RESID 264 (I): CB 38.056 38.056 37.570 0.486 RESID 264 (I): H 8.336 8.336 8.231 0.105 RESID 265 (A): N 117.638 117.638 120.721 -3.083 RESID 265 (A): HA 4.237 4.237 4.241 -0.004 RESID 265 (A): C 177.359 177.359 176.889 0.470 RESID 265 (A): CA 52.409 52.409 52.582 -0.173 RESID 265 (A): CB 19.047 19.047 19.249 -0.202 RESID 265 (A): H 7.208 7.208 8.000 -0.792 RESID 266 (A): N 122.167 122.167 121.277 0.890 RESID 266 (A): HA 4.370 4.370 4.621 -0.251 RESID 266 (A): C 177.988 177.988 175.866 2.122 RESID 266 (A): CA 52.459 52.459 50.927 1.532 RESID 266 (A): CB 19.779 19.779 20.215 -0.436 RESID 266 (A): H 7.123 7.123 7.233 -0.110 RESID 267 (S): N 118.003 118.003 115.529 2.474 RESID 267 (S): HA 4.584 4.584 4.952 -0.368 RESID 267 (S): CA 56.929 56.929 56.375 0.554 RESID 267 (S): CB 65.366 65.366 65.019 0.346 RESID 267 (S): H 9.146 9.146 9.147 -0.001 RESID 268 (R): N 121.004 121.004 120.067 0.937 RESID 268 (R): HA 3.498 3.498 3.999 -0.501 RESID 268 (R): C 178.710 178.710 178.135 0.575 RESID 268 (R): CA 60.221 60.221 60.549 -0.328 RESID 268 (R): CB 29.435 29.435 29.948 -0.513 RESID 268 (R): H 8.466 8.466 8.622 -0.156 RESID 269 (E): N 117.760 117.760 117.486 0.274 RESID 269 (E): HA 3.887 3.887 4.064 -0.177 RESID 269 (E): C 178.429 178.429 178.312 0.117 RESID 269 (E): CA 59.913 59.913 58.962 0.951 RESID 269 (E): CB 28.920 28.920 28.418 0.502 RESID 269 (E): H 8.391 8.391 8.513 -0.122 RESID 270 (D): N 119.993 119.993 120.827 -0.834 RESID 270 (D): HA 4.435 4.435 4.554 -0.119 RESID 270 (D): C 180.203 180.203 178.674 1.529 RESID 270 (D): CA 56.936 56.936 56.942 -0.006 RESID 270 (D): CB 40.768 40.768 40.693 0.075 RESID 270 (D): H 8.030 8.030 7.369 0.661 RESID 271 (L): N 119.376 119.376 120.310 -0.934 RESID 271 (L): HA 4.188 4.188 4.563 -0.375 RESID 271 (L): C 178.277 178.277 178.693 -0.416 RESID 271 (L): CA 58.252 58.252 57.477 0.775 RESID 271 (L): CB 42.541 42.541 41.496 1.045 RESID 271 (L): H 8.100 8.100 8.546 -0.446 RESID 272 (A): N 117.966 117.966 121.114 -3.148 RESID 272 (A): HA 3.861 3.861 4.682 -0.821 RESID 272 (A): C 178.564 178.564 178.703 -0.139 RESID 272 (A): CA 53.953 53.953 53.446 0.507 RESID 272 (A): CB 17.955 17.955 18.854 -0.898 RESID 272 (A): H 7.845 7.845 8.042 -0.197 RESID 273 (L): N 117.170 117.170 119.057 -1.887 RESID 273 (L): HA 4.276 4.276 4.297 -0.021 RESID 273 (L): C 177.959 177.959 176.812 1.147 RESID 273 (L): CA 54.983 54.983 55.547 -0.563 RESID 273 (L): CB 42.333 42.333 42.285 0.048 RESID 273 (L): H 7.423 7.423 7.484 -0.061 RESID 274 (C): N 122.698 122.698 117.049 5.649 RESID 274 (C): HA 4.543 4.543 4.171 0.372 RESID 274 (C): C 173.427 173.427 173.870 -0.443 RESID 274 (C): CA 58.375 58.375 57.013 1.362 RESID 274 (C): CB 26.976 26.976 26.623 0.353 RESID 274 (C): H 7.713 7.713 7.557 0.156 RESID 275 (P): HA 4.273 4.273 4.269 0.004 RESID 275 (P): C 177.271 177.271 177.396 -0.125 RESID 275 (P): CA 64.514 64.514 63.717 0.797 RESID 275 (P): CB 31.767 31.767 30.773 0.994 RESID 276 (G): N 111.211 111.211 114.187 -2.976 RESID 276 (G): C 174.184 174.184 174.177 0.007 RESID 276 (G): CA 45.670 45.670 46.064 -0.394 RESID 276 (G): H 8.757 8.757 8.661 0.096 RESID 277 (L): N 123.822 123.822 121.007 2.815 RESID 277 (L): HA 4.392 4.392 4.630 -0.238 RESID 277 (L): C 177.650 177.650 175.972 1.678 RESID 277 (L): CA 56.240 56.240 54.990 1.250 RESID 277 (L): CB 42.026 42.026 43.925 -1.899 RESID 277 (L): H 7.757 7.757 7.955 -0.198 RESID 278 (G): N 107.079 107.079 106.222 0.857 RESID 278 (G): C 172.133 172.133 171.959 0.174 RESID 278 (G): CA 44.655 44.655 45.284 -0.629 RESID 278 (G): H 8.349 8.349 7.428 0.921 RESID 279 (P): HA 4.234 4.234 4.580 -0.346 RESID 279 (P): CA 65.293 65.293 63.944 1.349 RESID 279 (P): CB 31.886 31.886 32.754 -0.868 RESID 280 (Q): HA 4.248 4.248 4.172 0.076 RESID 280 (Q): CA 59.258 59.258 59.000 0.258 RESID 280 (Q): CB 28.178 28.178 27.959 0.219 RESID 281 (K): N 120.656 120.656 119.358 1.298 RESID 281 (K): HA 3.844 3.844 4.126 -0.282 RESID 281 (K): C 178.247 178.247 178.381 -0.134 RESID 281 (K): CA 60.208 60.208 58.777 1.431 RESID 281 (K): CB 33.451 33.451 31.105 2.346 RESID 281 (K): H 8.643 8.643 8.128 0.515 RESID 282 (A): N 117.707 117.707 122.215 -4.508 RESID 282 (A): HA 3.869 3.869 4.093 -0.224 RESID 282 (A): C 178.746 178.746 180.014 -1.268 RESID 282 (A): CA 55.582 55.582 55.255 0.327 RESID 282 (A): CB 18.835 18.835 18.174 0.661 RESID 282 (A): H 7.757 7.757 7.853 -0.096 RESID 283 (R): N 116.840 116.840 117.428 -0.588 RESID 283 (R): HA 3.882 3.882 4.009 -0.127 RESID 283 (R): C 177.481 177.481 179.097 -1.616 RESID 283 (R): CA 59.800 59.800 58.784 1.016 RESID 283 (R): CB 29.546 29.546 29.524 0.022 RESID 283 (R): H 7.676 7.676 7.643 0.033 RESID 284 (R): N 117.269 117.269 119.044 -1.775 RESID 284 (R): HA 4.189 4.189 4.185 0.004 RESID 284 (R): C 179.412 179.412 178.860 0.552 RESID 284 (R): CA 59.349 59.349 57.612 1.736 RESID 284 (R): CB 30.477 30.477 29.320 1.157 RESID 284 (R): H 7.763 7.763 7.979 -0.216 RESID 285 (L): N 119.222 119.222 121.062 -1.840 RESID 285 (L): HA 4.169 4.169 3.990 0.179 RESID 285 (L): C 176.666 176.666 179.104 -2.438 RESID 285 (L): CA 57.716 57.716 58.319 -0.604 RESID 285 (L): CB 42.185 42.185 41.841 0.344 RESID 285 (L): H 8.380 8.380 8.519 -0.139 RESID 286 (F): N 118.854 118.854 119.842 -0.988 RESID 286 (F): HA 3.850 3.850 4.070 -0.220 RESID 286 (F): C 179.210 179.210 177.398 1.812 RESID 286 (F): CA 63.079 63.079 61.641 1.438 RESID 286 (F): CB 39.430 39.430 39.112 0.318 RESID 286 (F): H 8.647 8.647 8.717 -0.070 RESID 287 (D): N 119.341 119.341 119.370 -0.029 RESID 287 (D): HA 4.611 4.611 4.348 0.263 RESID 287 (D): C 178.829 178.829 178.767 0.062 RESID 287 (D): CA 57.648 57.648 57.805 -0.157 RESID 287 (D): CB 39.437 39.437 41.028 -1.591 RESID 287 (D): H 8.803 8.803 7.905 0.898 RESID 288 (V): N 121.334 121.334 117.429 3.905 RESID 288 (V): HA 3.596 3.596 3.884 -0.288 RESID 288 (V): C 175.922 175.922 177.489 -1.567 RESID 288 (V): CA 67.133 67.133 65.527 1.606 RESID 288 (V): CB 30.952 30.952 31.717 -0.765 RESID 288 (V): H 7.898 7.898 7.730 0.168 RESID 289 (L): N 113.845 113.845 117.553 -3.708 RESID 289 (L): HA 3.580 3.580 4.083 -0.503 RESID 289 (L): C 175.067 175.067 177.544 -2.477 RESID 289 (L): CA 55.429 55.429 56.493 -1.064 RESID 289 (L): CB 41.670 41.670 42.004 -0.334 RESID 289 (L): H 7.133 7.133 7.715 -0.582 RESID 290 (H): N 110.324 110.324 113.860 -3.536 RESID 290 (H): HA 4.445 4.445 4.501 -0.056 RESID 290 (H): C 175.218 175.218 174.893 0.325 RESID 290 (H): CA 56.054 56.054 55.198 0.856 RESID 290 (H): CB 30.283 30.283 30.627 -0.344 RESID 290 (H): H 7.344 7.344 7.415 -0.071 RESID 291 (E): N 126.466 126.466 120.733 5.733 RESID 291 (E): HA 4.442 4.442 4.648 -0.206 RESID 291 (E): C 172.740 172.740 174.698 -1.958 RESID 291 (E): CA 55.506 55.506 52.735 2.771 RESID 291 (E): CB 29.627 29.627 30.333 -0.706 RESID 291 (E): H 8.896 8.896 7.503 1.393 RESID 292 (P): HA 4.709 4.709 4.173 0.536 RESID 292 (P): CA 61.807 61.807 62.336 -0.528 RESID 292 (P): CB 31.722 31.722 32.318 -0.596 RESID 293 (F): N 117.379 117.379 121.513 -4.134 RESID 293 (F): HA 4.544 4.544 4.329 0.215 RESID 293 (F): C 177.464 177.464 176.781 0.683 RESID 293 (F): CA 61.451 61.451 60.231 1.220 RESID 293 (F): CB 40.333 40.333 38.435 1.898 RESID 293 (F): H 7.937 7.937 7.968 -0.031 RESID 294 (L): N 116.675 116.675 116.849 -0.174 RESID 294 (L): HA 4.732 4.732 4.491 0.241 RESID 294 (L): C 176.724 176.724 177.775 -1.051 RESID 294 (L): CA 54.095 54.095 54.451 -0.356 RESID 294 (L): CB 42.219 42.219 41.337 0.882 RESID 294 (L): H 8.218 8.218 7.899 0.319 RESID 295 (K): N 121.803 121.803 116.870 4.933 RESID 295 (K): HA 4.162 4.162 3.899 0.263 RESID 295 (K): C 176.701 176.701 175.143 1.558 RESID 295 (K): CA 57.369 57.369 58.683 -1.314 RESID 295 (K): CB 33.199 33.199 31.475 1.724 RESID 295 (K): H 8.133 8.133 7.898 0.235 RESID 296 (V): N 122.162 122.162 121.761 0.401 RESID 296 (V): HA 4.446 4.446 4.468 -0.022 RESID 296 (V): C 174.315 174.315 173.309 1.006 RESID 296 (V): CA 59.430 59.430 58.905 0.525 RESID 296 (V): CB 32.830 32.830 33.293 -0.463 RESID 296 (V): H 8.307 8.307 7.809 0.498 RESID 297 (P): HA 4.433 4.433 4.425 0.008 RESID 297 (P): C 177.516 177.516 177.146 0.370 RESID 297 (P): CA 63.390 63.390 62.880 0.510 RESID 297 (P): CB 32.062 32.062 32.353 -0.291 RESID 298 (G): N 109.482 109.482 109.036 0.446 RESID 298 (G): C 174.776 174.776 173.889 0.887 RESID 298 (G): CA 45.311 45.311 44.764 0.547 RESID 298 (G): H 8.595 8.595 8.659 -0.064 RESID 299 (G): N 108.802 108.802 109.330 -0.528 RESID 299 (G): C 174.255 174.255 174.067 0.188 RESID 299 (G): CA 45.324 45.324 44.773 0.551 RESID 299 (G): H 8.432 8.432 7.596 0.836 RESID 300 (L): N 121.362 121.362 122.971 -1.609 RESID 300 (L): HA 4.330 4.330 4.259 0.071 RESID 300 (L): C 177.493 177.493 177.566 -0.073 RESID 300 (L): CA 55.291 55.291 56.800 -1.509 RESID 300 (L): CB 42.214 42.214 42.159 0.055 RESID 300 (L): H 8.271 8.271 8.504 -0.233 RESID 301 (E): N 121.269 121.269 116.760 4.509 RESID 301 (E): HA 4.210 4.210 4.597 -0.387 RESID 301 (E): C 176.203 176.203 175.884 0.319 RESID 301 (E): CA 56.688 56.688 55.807 0.881 RESID 301 (E): CB 30.066 30.066 30.636 -0.570 RESID 301 (E): H 8.573 8.573 8.030 0.543 RESID 302 (H): N 119.889 119.889 120.352 -0.463 RESID 302 (H): HA 4.430 4.430 4.411 0.019 RESID 302 (H): C 174.887 174.887 175.674 -0.787 RESID 302 (H): CA 56.443 56.443 57.979 -1.536 RESID 302 (H): CB 30.291 30.291 30.340 -0.049 RESID 302 (H): H 8.358 8.358 8.729 -0.371 N HA C CA CB H RESID 214 (R): 6.212 0.268 0.779 -0.912 2.021 0.043 RESID 215 (R): 3.109 -0.076 -0.802 -0.069 0.010 0.226 RESID 216 (R): 5.434 0.280 0.534 -2.060 3.166 -0.261 RESID 217 (Y): 3.352 0.144 1.565 -0.874 -0.898 0.505 RESID 218 (N): 1.588 0.211 0.663 -0.543 0.557 0.234 RESID 219 (M): 3.983 -0.318 -0.133 0.207 0.367 0.049 RESID 220 (A): -2.142 0.277 -0.764 -2.113 1.073 0.035 RESID 221 (D): 2.131 0.110 -0.915 -0.924 0.681 -0.441 RESID 222 (L): -0.547 0.071 0.062 -1.094 -0.183 0.575 RESID 223 (L): 0.637 0.253 -0.302 -1.425 0.076 -0.288 RESID 224 (M): 0.702 ----- -0.470 -3.186 1.085 -0.424 RESID 225 (E): 2.077 0.371 ----- -2.502 0.442 0.454 RESID 226 (K): 2.631 0.208 -2.471 -1.567 0.580 0.712 RESID 227 (L): 1.782 0.491 -0.325 -2.255 0.584 -0.171 RESID 228 (E): 3.248 0.220 -0.594 -1.578 1.242 -0.056 RESID 229 (Q): 0.637 0.275 ----- -1.621 0.716 0.581 RESID 230 (D): -1.631 0.217 ----- -1.460 ----- 0.331 RESID 231 (L): ----- 0.375 ----- 0.464 0.443 0.128 RESID 232 (V): -0.480 -0.270 2.087 0.324 -0.571 -0.383 RESID 233 (S): 2.513 -0.145 ----- -4.764 -0.498 0.683 RESID 234 (R): 0.748 0.246 1.266 -0.182 0.712 -0.154 RESID 235 (V): 2.304 0.024 0.728 1.409 -0.020 0.818 RESID 236 (T): 0.479 -0.083 -0.999 0.096 -0.428 0.483 RESID 237 (E): -0.579 -0.017 -0.305 -0.017 -0.117 -0.196 RESID 238 (C): -2.479 -0.450 -0.413 -1.133 -1.530 -1.220 RESID 239 (L): 2.069 -0.188 -1.631 1.145 0.463 0.600 RESID 240 (T): -10.973 0.212 0.375 -2.509 0.377 0.247 RESID 241 (T): -0.218 0.155 0.023 0.969 1.234 0.114 RESID 242 (V): 0.732 -0.081 -1.274 0.112 -1.530 0.301 RESID 243 (K): -0.456 -0.005 1.248 -0.260 0.467 -0.357 RESID 244 (S): 6.080 -0.384 ----- 2.488 0.142 0.748 RESID 245 (V): 3.781 0.085 0.565 1.283 -2.034 0.542 RESID 246 (N): 3.500 0.257 1.609 -0.536 -0.748 0.894 RESID 247 (K): -2.701 -0.294 0.463 0.748 -0.276 0.007 RESID 248 (T): 5.051 -0.113 ----- 1.481 0.008 -0.006 RESID 249 (D): 3.092 -0.090 0.023 -0.880 0.283 0.371 RESID 250 (S): -2.061 -0.150 ----- 1.454 5.923 -0.123 RESID 251 (Q): 1.000 -0.181 0.924 0.795 -0.189 -0.577 RESID 252 (T): 0.301 -0.027 ----- -0.037 -0.095 0.979 RESID 253 (L): 4.005 0.112 0.265 1.372 1.071 1.058 RESID 254 (L): -1.286 0.250 ----- -0.842 -0.414 0.532 RESID 255 (T): 0.197 0.058 -0.699 -0.570 0.051 0.250 RESID 256 (T): 1.963 -0.141 -0.813 1.707 0.077 0.337 RESID 257 (F): 1.815 -0.192 ----- 2.098 0.371 0.519 RESID 258 (G): -0.851 ----- -1.570 0.792 ----- 0.437 RESID 259 (S): -1.461 -0.067 0.120 -0.389 1.386 0.003 RESID 260 (L): -0.335 -0.199 ----- 0.584 -2.156 1.823 RESID 261 (E): -0.375 -0.373 -0.895 -0.081 0.595 -0.113 RESID 262 (Q): 1.648 0.103 0.452 0.613 0.926 -0.604 RESID 263 (L): 3.206 -0.605 -0.860 1.062 -0.273 0.153 RESID 264 (I): -2.414 -0.507 ----- 1.859 0.486 0.105 RESID 265 (A): -3.083 -0.004 0.470 -0.173 -0.202 -0.792 RESID 266 (A): 0.890 -0.251 2.122 1.532 -0.436 -0.110 RESID 267 (S): 2.474 -0.368 ----- 0.554 0.346 -0.001 RESID 268 (R): 0.937 -0.501 0.575 -0.328 -0.513 -0.156 RESID 269 (E): 0.274 -0.177 0.117 0.951 0.502 -0.122 RESID 270 (D): -0.834 -0.119 1.529 -0.006 0.075 0.661 RESID 271 (L): -0.934 -0.375 -0.416 0.775 1.045 -0.446 RESID 272 (A): -3.148 -0.821 -0.139 0.507 -0.898 -0.197 RESID 273 (L): -1.887 -0.021 1.147 -0.563 0.048 -0.061 RESID 274 (C): 5.649 0.372 -0.443 1.362 0.353 0.156 RESID 275 (P): ----- 0.004 -0.125 0.797 0.994 ----- RESID 276 (G): -2.976 ----- 0.007 -0.394 ----- 0.096 RESID 277 (L): 2.815 -0.238 1.678 1.250 -1.899 -0.198 RESID 278 (G): 0.857 ----- 0.174 -0.629 ----- 0.921 RESID 279 (P): ----- -0.346 ----- 1.349 -0.868 ----- RESID 280 (Q): ----- 0.076 ----- 0.258 0.219 ----- RESID 281 (K): 1.298 -0.282 -0.134 1.431 2.346 0.515 RESID 282 (A): -4.508 -0.224 -1.268 0.327 0.661 -0.096 RESID 283 (R): -0.588 -0.127 -1.616 1.016 0.022 0.033 RESID 284 (R): -1.775 0.004 0.552 1.736 1.157 -0.216 RESID 285 (L): -1.840 0.179 -2.438 -0.604 0.344 -0.139 RESID 286 (F): -0.988 -0.220 1.812 1.438 0.318 -0.070 RESID 287 (D): -0.029 0.263 0.062 -0.157 -1.591 0.898 RESID 288 (V): 3.905 -0.288 -1.567 1.606 -0.765 0.168 RESID 289 (L): -3.708 -0.503 -2.477 -1.064 -0.334 -0.582 RESID 290 (H): -3.536 -0.056 0.325 0.856 -0.344 -0.071 RESID 291 (E): 5.733 -0.206 -1.958 2.771 -0.706 1.393 RESID 292 (P): ----- 0.536 ----- -0.528 -0.596 ----- RESID 293 (F): -4.134 0.215 0.683 1.220 1.898 -0.031 RESID 294 (L): -0.174 0.241 -1.051 -0.356 0.882 0.319 RESID 295 (K): 4.933 0.263 1.558 -1.314 1.724 0.235 RESID 296 (V): 0.401 -0.022 1.006 0.525 -0.463 0.498 RESID 297 (P): ----- 0.008 0.370 0.510 -0.291 ----- RESID 298 (G): 0.446 ----- 0.887 0.547 ----- -0.064 RESID 299 (G): -0.528 ----- 0.188 0.551 ----- 0.836 RESID 300 (L): -1.609 0.071 -0.073 -1.509 0.055 -0.233 RESID 301 (E): 4.509 -0.387 0.319 0.881 -0.570 0.543 RESID 302 (H): -0.463 0.019 -0.787 -1.536 -0.049 -0.371 DATA CS_STAT_INFO N RMS: 2.931 ppm Count: 84 Average Difference: -0.644 +/- 2.877 ppm DATA CS_STAT_INFO HA RMS: 0.270 ppm Count: 94 Average Difference: 0.012 +/- 0.271 ppm DATA CS_STAT_INFO C RMS: 1.053 ppm Count: 73 Average Difference: 0.020 +/- 1.060 ppm DATA CS_STAT_INFO CA RMS: 1.308 ppm Count: 90 Average Difference: -0.026 +/- 1.315 ppm DATA CS_STAT_INFO CB RMS: 1.128 ppm Count: 84 Average Difference: -0.214 +/- 1.114 ppm DATA CS_STAT_INFO HN RMS: 0.515 ppm Count: 85 Average Difference: -0.167 +/- 0.490 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 213 (I): N 123.936 123.936 122.769 1.167 RESID 213 (I): HA 4.174 4.174 3.765 0.409 RESID 213 (I): C 175.933 175.933 176.518 -0.585 RESID 213 (I): CA 60.955 60.955 63.030 -2.075 RESID 213 (I): CB 38.605 38.605 38.108 0.497 RESID 213 (I): H 8.501 8.501 8.404 0.097 RESID 214 (R): N 126.456 126.456 120.725 5.731 RESID 214 (R): HA 4.421 4.421 4.456 -0.035 RESID 214 (R): C 175.884 175.884 175.312 0.572 RESID 214 (R): CA 55.888 55.888 55.171 0.717 RESID 214 (R): CB 30.889 30.889 31.467 -0.578 RESID 214 (R): H 8.578 8.578 7.736 0.842 RESID 215 (R): N 123.448 123.448 121.311 2.137 RESID 215 (R): HA 4.314 4.314 4.537 -0.224 RESID 215 (R): C 175.825 175.825 175.880 -0.055 RESID 215 (R): CA 55.983 55.983 54.754 1.229 RESID 215 (R): CB 30.933 30.933 31.871 -0.938 RESID 215 (R): H 8.566 8.566 8.376 0.190 RESID 216 (R): N 122.366 122.366 120.802 1.564 RESID 216 (R): HA 4.373 4.373 4.373 -0.000 RESID 216 (R): C 175.759 175.759 174.923 0.836 RESID 216 (R): CA 55.992 55.992 55.011 0.981 RESID 216 (R): CB 30.981 30.981 31.614 -0.633 RESID 216 (R): H 8.487 8.487 8.261 0.226 RESID 217 (Y): N 121.206 121.206 120.401 0.805 RESID 217 (Y): HA 4.625 4.625 4.694 -0.069 RESID 217 (Y): C 175.276 175.276 174.896 0.380 RESID 217 (Y): CA 57.594 57.594 57.474 0.120 RESID 217 (Y): CB 39.016 39.016 37.642 1.374 RESID 217 (Y): H 8.400 8.400 8.307 0.093 RESID 218 (N): N 120.537 120.537 122.453 -1.916 RESID 218 (N): HA 4.754 4.754 5.082 -0.328 RESID 218 (N): C 175.283 175.283 175.253 0.030 RESID 218 (N): CA 52.790 52.790 52.267 0.524 RESID 218 (N): CB 38.963 38.963 41.102 -2.139 RESID 218 (N): H 8.596 8.596 8.283 0.313 RESID 219 (M): N 121.169 121.169 120.235 0.934 RESID 219 (M): HA 4.340 4.340 4.520 -0.180 RESID 219 (M): C 176.606 176.606 176.860 -0.254 RESID 219 (M): CA 56.627 56.627 57.790 -1.163 RESID 219 (M): CB 32.148 32.148 32.672 -0.524 RESID 219 (M): H 8.497 8.497 8.756 -0.259 RESID 220 (A): N 122.833 122.833 123.120 -0.287 RESID 220 (A): HA 4.238 4.238 3.986 0.252 RESID 220 (A): C 178.397 178.397 179.107 -0.710 RESID 220 (A): CA 53.666 53.666 55.239 -1.573 RESID 220 (A): CB 18.820 18.820 18.037 0.783 RESID 220 (A): H 8.360 8.360 8.821 -0.461 RESID 221 (D): N 118.716 118.716 119.597 -0.881 RESID 221 (D): HA 4.539 4.539 4.380 0.159 RESID 221 (D): C 177.103 177.103 178.365 -1.262 RESID 221 (D): CA 55.298 55.298 58.241 -2.943 RESID 221 (D): CB 40.841 40.841 40.718 0.123 RESID 221 (D): H 8.148 8.148 7.879 0.269 RESID 222 (L): N 121.512 121.512 121.680 -0.168 RESID 222 (L): HA 4.274 4.274 4.066 0.208 RESID 222 (L): C 178.323 178.323 178.095 0.228 RESID 222 (L): CA 56.407 56.407 57.832 -1.425 RESID 222 (L): CB 41.914 41.914 42.250 -0.336 RESID 222 (L): H 8.061 8.061 7.236 0.825 RESID 223 (L): N 120.847 120.847 119.298 1.549 RESID 223 (L): HA 4.289 4.289 4.017 0.272 RESID 223 (L): C 178.216 178.216 179.334 -1.118 RESID 223 (L): CA 56.268 56.268 57.581 -1.313 RESID 223 (L): CB 41.785 41.785 40.656 1.129 RESID 223 (L): H 8.125 8.125 8.583 -0.458 RESID 224 (M): N 119.639 119.639 119.563 0.076 RESID 224 (M): C 177.185 177.185 177.836 -0.651 RESID 224 (M): CA 56.521 56.521 58.663 -2.143 RESID 224 (M): CB 33.235 33.235 32.002 1.233 RESID 224 (M): H 8.120 8.120 8.521 -0.401 RESID 225 (E): N 121.352 121.352 118.948 2.404 RESID 225 (E): HA 4.258 4.258 3.898 0.360 RESID 225 (E): CA 57.389 57.389 59.746 -2.357 RESID 225 (E): CB 29.980 29.980 29.516 0.464 RESID 225 (E): H 8.439 8.439 7.944 0.495 RESID 226 (K): N 121.603 121.603 119.641 1.962 RESID 226 (K): HA 4.339 4.339 4.142 0.197 RESID 226 (K): C 176.938 176.938 179.197 -2.259 RESID 226 (K): CA 57.020 57.020 58.522 -1.502 RESID 226 (K): CB 32.695 32.695 32.069 0.626 RESID 226 (K): H 8.296 8.296 7.535 0.761 RESID 227 (L): N 122.519 122.519 120.457 2.062 RESID 227 (L): HA 4.341 4.341 3.850 0.491 RESID 227 (L): C 178.318 178.318 178.764 -0.446 RESID 227 (L): CA 56.151 56.151 58.421 -2.270 RESID 227 (L): CB 42.171 42.171 41.590 0.582 RESID 227 (L): H 8.272 8.272 8.453 -0.181 RESID 228 (E): N 120.802 120.802 117.602 3.200 RESID 228 (E): HA 4.078 4.078 3.864 0.214 RESID 228 (E): C 178.315 178.315 178.795 -0.480 RESID 228 (E): CA 57.718 57.718 59.293 -1.575 RESID 228 (E): CB 30.110 30.110 28.812 1.298 RESID 228 (E): H 8.341 8.341 8.525 -0.184 RESID 229 (Q): N 120.935 120.935 120.485 0.450 RESID 229 (Q): HA 4.265 4.265 3.967 0.298 RESID 229 (Q): CA 57.280 57.280 58.869 -1.589 RESID 229 (Q): CB 29.470 29.470 28.706 0.764 RESID 229 (Q): H 8.516 8.516 7.887 0.629 RESID 230 (D): N 118.703 118.703 120.652 -1.949 RESID 230 (D): HA 4.606 4.606 4.338 0.268 RESID 230 (D): CA 55.923 55.923 57.496 -1.573 RESID 230 (D): H 8.194 8.194 8.128 0.066 RESID 231 (L): HA 4.318 4.318 3.920 0.398 RESID 231 (L): CA 58.827 58.827 58.073 0.754 RESID 231 (L): CB 42.389 42.389 41.857 0.532 RESID 231 (L): H 8.306 8.306 8.145 0.161 RESID 232 (V): N 117.552 117.552 118.354 -0.802 RESID 232 (V): HA 3.288 3.288 3.616 -0.328 RESID 232 (V): C 179.588 179.588 177.684 1.904 RESID 232 (V): CA 66.798 66.798 66.377 0.420 RESID 232 (V): CB 31.123 31.123 31.691 -0.568 RESID 232 (V): H 8.179 8.179 8.537 -0.358 RESID 233 (S): N 118.690 118.690 115.743 2.947 RESID 233 (S): HA 4.062 4.062 4.229 -0.167 RESID 233 (S): CA 57.294 57.294 61.792 -4.498 RESID 233 (S): CB 62.341 62.341 62.752 -0.411 RESID 233 (S): H 8.404 8.404 7.966 0.438 RESID 234 (R): N 121.871 121.871 121.309 0.562 RESID 234 (R): HA 4.305 4.305 4.102 0.203 RESID 234 (R): C 179.906 179.906 179.393 0.513 RESID 234 (R): CA 58.256 58.256 58.492 -0.235 RESID 234 (R): CB 29.983 29.983 29.749 0.234 RESID 234 (R): H 8.311 8.311 8.387 -0.076 RESID 235 (V): N 122.011 122.011 120.295 1.716 RESID 235 (V): HA 3.836 3.836 3.632 0.204 RESID 235 (V): C 178.328 178.328 177.677 0.651 RESID 235 (V): CA 67.740 67.740 66.677 1.063 RESID 235 (V): CB 31.402 31.402 31.352 0.049 RESID 235 (V): H 9.125 9.125 8.720 0.405 RESID 236 (T): N 117.768 117.768 116.588 1.180 RESID 236 (T): HA 3.885 3.885 3.897 -0.012 RESID 236 (T): C 175.954 175.954 176.679 -0.725 RESID 236 (T): CA 67.753 67.753 67.450 0.303 RESID 236 (T): CB 68.266 68.266 68.564 -0.298 RESID 236 (T): H 8.283 8.283 7.999 0.284 RESID 237 (E): N 121.497 121.497 121.872 -0.375 RESID 237 (E): HA 3.926 3.926 3.952 -0.026 RESID 237 (E): C 178.530 178.530 178.958 -0.428 RESID 237 (E): CA 59.641 59.641 59.650 -0.009 RESID 237 (E): CB 29.328 29.328 29.549 -0.221 RESID 237 (E): H 8.063 8.063 8.203 -0.140 RESID 238 (C): N 115.392 115.392 117.940 -2.548 RESID 238 (C): HA 3.668 3.668 4.119 -0.451 RESID 238 (C): C 176.940 176.940 177.083 -0.143 RESID 238 (C): CA 63.692 63.692 64.661 -0.969 RESID 238 (C): CB 25.734 25.734 27.179 -1.445 RESID 238 (C): H 7.445 7.445 8.479 -1.034 RESID 239 (L): N 120.825 120.825 118.555 2.270 RESID 239 (L): HA 4.031 4.031 4.267 -0.236 RESID 239 (L): C 177.743 177.743 179.280 -1.537 RESID 239 (L): CA 58.748 58.748 57.117 1.631 RESID 239 (L): CB 41.639 41.639 41.276 0.363 RESID 239 (L): H 8.436 8.436 8.065 0.371 RESID 240 (T): N 103.045 103.045 112.904 -9.859 RESID 240 (T): HA 4.392 4.392 4.349 0.043 RESID 240 (T): C 176.271 176.271 175.744 0.527 RESID 240 (T): CA 63.086 63.086 63.148 -0.062 RESID 240 (T): CB 68.947 68.947 68.573 0.374 RESID 240 (T): H 8.104 8.104 7.733 0.371 RESID 241 (T): N 112.096 112.096 113.705 -1.609 RESID 241 (T): HA 4.280 4.280 4.153 0.127 RESID 241 (T): C 175.165 175.165 175.296 -0.131 RESID 241 (T): CA 64.388 64.388 64.129 0.259 RESID 241 (T): CB 70.189 70.189 68.734 1.455 RESID 241 (T): H 7.548 7.548 7.515 0.033 RESID 242 (V): N 124.601 124.601 124.135 0.466 RESID 242 (V): HA 3.975 3.975 4.101 -0.126 RESID 242 (V): C 175.733 175.733 177.436 -1.703 RESID 242 (V): CA 62.642 62.642 62.469 0.173 RESID 242 (V): CB 30.538 30.538 32.223 -1.685 RESID 242 (V): H 7.697 7.697 7.258 0.439 RESID 243 (K): N 128.545 128.545 128.467 0.078 RESID 243 (K): HA 4.035 4.035 4.082 -0.047 RESID 243 (K): C 177.865 177.865 176.531 1.334 RESID 243 (K): CA 58.658 58.658 58.760 -0.102 RESID 243 (K): CB 32.251 32.251 31.906 0.345 RESID 243 (K): H 8.505 8.505 8.854 -0.349 RESID 244 (S): N 119.187 119.187 112.612 6.575 RESID 244 (S): HA 4.128 4.128 4.455 -0.327 RESID 244 (S): CA 61.614 61.614 58.998 2.616 RESID 244 (S): CB 63.744 63.744 64.052 -0.308 RESID 244 (S): H 8.803 8.803 8.003 0.800 RESID 245 (V): N 126.055 126.055 122.060 3.995 RESID 245 (V): HA 4.293 4.293 4.386 -0.093 RESID 245 (V): C 175.540 175.540 175.232 0.308 RESID 245 (V): CA 63.466 63.466 61.223 2.243 RESID 245 (V): CB 30.417 30.417 32.724 -2.307 RESID 245 (V): H 8.309 8.309 7.621 0.688 RESID 246 (N): N 126.742 126.742 124.489 2.253 RESID 246 (N): HA 5.160 5.160 4.923 0.237 RESID 246 (N): C 177.384 177.384 175.958 1.426 RESID 246 (N): CA 51.109 51.109 51.632 -0.522 RESID 246 (N): CB 40.766 40.766 40.940 -0.174 RESID 246 (N): H 9.199 9.199 8.662 0.537 RESID 247 (K): N 118.492 118.492 120.750 -2.258 RESID 247 (K): HA 3.895 3.895 4.026 -0.131 RESID 247 (K): C 178.943 178.943 178.094 0.849 RESID 247 (K): CA 60.542 60.542 60.372 0.170 RESID 247 (K): CB 32.102 32.102 32.301 -0.199 RESID 247 (K): H 8.651 8.651 8.628 0.023 RESID 248 (T): N 119.277 119.277 112.476 6.801 RESID 248 (T): HA 4.039 4.039 4.054 -0.015 RESID 248 (T): CA 66.538 66.538 65.715 0.823 RESID 248 (T): CB 68.148 68.148 68.111 0.037 RESID 248 (T): H 8.176 8.176 8.355 -0.179 RESID 249 (D): N 124.062 124.062 120.514 3.548 RESID 249 (D): HA 4.353 4.353 4.422 -0.069 RESID 249 (D): C 178.531 178.531 178.140 0.391 RESID 249 (D): CA 57.049 57.049 57.666 -0.617 RESID 249 (D): CB 41.278 41.278 40.597 0.681 RESID 249 (D): H 8.638 8.638 8.307 0.331 RESID 250 (S): N 113.611 113.611 115.784 -2.173 RESID 250 (S): HA 3.980 3.980 4.136 -0.156 RESID 250 (S): CA 62.812 62.812 62.038 0.774 RESID 250 (S): CB 69.373 69.373 63.163 6.210 RESID 250 (S): H 8.257 8.257 8.326 -0.069 RESID 251 (Q): N 120.288 120.288 119.951 0.337 RESID 251 (Q): HA 3.950 3.950 4.051 -0.101 RESID 251 (Q): C 178.815 178.815 177.996 0.819 RESID 251 (Q): CA 59.334 59.334 58.645 0.689 RESID 251 (Q): CB 27.866 27.866 28.053 -0.187 RESID 251 (Q): H 7.813 7.813 8.427 -0.614 RESID 252 (T): N 117.484 117.484 117.192 0.292 RESID 252 (T): HA 4.030 4.030 3.985 0.045 RESID 252 (T): CA 66.031 66.031 66.075 -0.044 RESID 252 (T): CB 68.304 68.304 68.578 -0.273 RESID 252 (T): H 8.338 8.338 7.663 0.675 RESID 253 (L): N 125.619 125.619 121.334 4.285 RESID 253 (L): HA 4.115 4.115 4.071 0.044 RESID 253 (L): C 178.697 178.697 178.924 -0.227 RESID 253 (L): CA 58.994 58.994 56.801 2.193 RESID 253 (L): CB 42.185 42.185 40.735 1.450 RESID 253 (L): H 8.713 8.713 7.795 0.918 RESID 254 (L): N 118.472 118.472 119.584 -1.112 RESID 254 (L): HA 4.304 4.304 4.077 0.227 RESID 254 (L): CA 57.430 57.430 58.165 -0.735 RESID 254 (L): CB 41.043 41.043 41.642 -0.599 RESID 254 (L): H 8.357 8.357 7.950 0.407 RESID 255 (T): N 111.266 111.266 110.637 0.629 RESID 255 (T): HA 4.181 4.181 4.135 0.046 RESID 255 (T): C 175.525 175.525 175.818 -0.293 RESID 255 (T): CA 64.715 64.715 65.032 -0.317 RESID 255 (T): CB 68.863 68.863 68.914 -0.051 RESID 255 (T): H 7.962 7.962 7.788 0.174 RESID 256 (T): N 117.728 117.728 114.200 3.528 RESID 256 (T): HA 3.929 3.929 4.101 -0.172 RESID 256 (T): C 174.296 174.296 175.208 -0.912 RESID 256 (T): CA 66.052 66.052 64.343 1.709 RESID 256 (T): CB 69.328 69.328 68.992 0.336 RESID 256 (T): H 7.800 7.800 7.379 0.421 RESID 257 (F): N 118.198 118.198 117.597 0.601 RESID 257 (F): HA 4.626 4.626 4.852 -0.226 RESID 257 (F): CA 59.201 59.201 57.311 1.890 RESID 257 (F): CB 40.514 40.514 40.173 0.341 RESID 257 (F): H 8.217 8.217 7.839 0.378 RESID 258 (G): N 107.174 107.174 108.881 -1.707 RESID 258 (G): C 172.689 172.689 174.147 -1.458 RESID 258 (G): CA 47.182 47.182 46.249 0.932 RESID 258 (G): H 8.279 8.279 7.987 0.292 RESID 259 (S): N 110.957 110.957 113.519 -2.562 RESID 259 (S): HA 4.604 4.604 4.790 -0.186 RESID 259 (S): C 174.484 174.484 173.436 1.048 RESID 259 (S): CA 55.946 55.946 57.198 -1.252 RESID 259 (S): CB 66.156 66.156 66.310 -0.154 RESID 259 (S): H 7.560 7.560 7.769 -0.209 RESID 260 (L): N 124.466 124.466 123.543 0.923 RESID 260 (L): HA 4.164 4.164 4.493 -0.329 RESID 260 (L): CA 57.763 57.763 57.462 0.301 RESID 260 (L): CB 40.402 40.402 42.226 -1.824 RESID 260 (L): H 10.469 10.469 8.487 1.982 RESID 261 (E): N 118.605 118.605 118.972 -0.367 RESID 261 (E): HA 3.449 3.449 3.991 -0.542 RESID 261 (E): C 177.548 177.548 178.651 -1.103 RESID 261 (E): CA 60.038 60.038 59.300 0.738 RESID 261 (E): CB 29.792 29.792 28.191 1.601 RESID 261 (E): H 8.022 8.022 8.863 -0.841 RESID 262 (Q): N 117.616 117.616 118.018 -0.402 RESID 262 (Q): HA 4.102 4.102 4.019 0.083 RESID 262 (Q): C 178.041 178.041 177.192 0.849 RESID 262 (Q): CA 58.323 58.323 57.822 0.501 RESID 262 (Q): CB 29.370 29.370 27.619 1.751 RESID 262 (Q): H 7.821 7.821 8.364 -0.543 RESID 263 (L): N 122.354 122.354 120.862 1.492 RESID 263 (L): HA 3.234 3.234 4.008 -0.774 RESID 263 (L): C 177.994 177.994 178.851 -0.857 RESID 263 (L): CA 58.293 58.293 57.648 0.645 RESID 263 (L): CB 42.457 42.457 42.452 0.005 RESID 263 (L): H 7.695 7.695 7.453 0.242 RESID 264 (I): N 117.795 117.795 119.800 -2.005 RESID 264 (I): HA 3.325 3.325 3.808 -0.483 RESID 264 (I): CA 64.763 64.763 62.832 1.931 RESID 264 (I): CB 38.056 38.056 37.578 0.478 RESID 264 (I): H 8.336 8.336 8.237 0.099 RESID 265 (A): N 117.638 117.638 120.411 -2.773 RESID 265 (A): HA 4.237 4.237 4.293 -0.056 RESID 265 (A): C 177.359 177.359 177.051 0.308 RESID 265 (A): CA 52.409 52.409 52.212 0.197 RESID 265 (A): CB 19.047 19.047 19.079 -0.032 RESID 265 (A): H 7.208 7.208 7.803 -0.595 RESID 266 (A): N 122.167 122.167 120.822 1.345 RESID 266 (A): HA 4.370 4.370 4.269 0.101 RESID 266 (A): C 177.988 177.988 176.652 1.336 RESID 266 (A): CA 52.459 52.459 51.587 0.872 RESID 266 (A): CB 19.779 19.779 19.875 -0.096 RESID 266 (A): H 7.123 7.123 7.161 -0.038 RESID 267 (S): N 118.003 118.003 115.478 2.525 RESID 267 (S): HA 4.584 4.584 4.612 -0.028 RESID 267 (S): CA 56.929 56.929 56.406 0.523 RESID 267 (S): CB 65.366 65.366 64.960 0.406 RESID 267 (S): H 9.146 9.146 9.106 0.040 RESID 268 (R): N 121.004 121.004 121.773 -0.769 RESID 268 (R): HA 3.498 3.498 3.973 -0.475 RESID 268 (R): C 178.710 178.710 178.193 0.517 RESID 268 (R): CA 60.221 60.221 59.782 0.439 RESID 268 (R): CB 29.435 29.435 29.978 -0.543 RESID 268 (R): H 8.466 8.466 8.504 -0.038 RESID 269 (E): N 117.760 117.760 119.446 -1.686 RESID 269 (E): HA 3.887 3.887 4.099 -0.212 RESID 269 (E): C 178.429 178.429 178.490 -0.061 RESID 269 (E): CA 59.913 59.913 59.275 0.638 RESID 269 (E): CB 28.920 28.920 28.786 0.134 RESID 269 (E): H 8.391 8.391 7.631 0.760 RESID 270 (D): N 119.993 119.993 120.049 -0.056 RESID 270 (D): HA 4.435 4.435 4.546 -0.111 RESID 270 (D): C 180.203 180.203 178.942 1.261 RESID 270 (D): CA 56.936 56.936 57.165 -0.229 RESID 270 (D): CB 40.768 40.768 40.406 0.362 RESID 270 (D): H 8.030 8.030 8.183 -0.153 RESID 271 (L): N 119.376 119.376 119.036 0.340 RESID 271 (L): HA 4.188 4.188 4.359 -0.171 RESID 271 (L): C 178.277 178.277 177.938 0.339 RESID 271 (L): CA 58.252 58.252 57.586 0.666 RESID 271 (L): CB 42.541 42.541 41.844 0.697 RESID 271 (L): H 8.100 8.100 8.407 -0.307 RESID 272 (A): N 117.966 117.966 119.319 -1.353 RESID 272 (A): HA 3.861 3.861 4.506 -0.645 RESID 272 (A): C 178.564 178.564 178.916 -0.352 RESID 272 (A): CA 53.953 53.953 53.351 0.602 RESID 272 (A): CB 17.955 17.955 19.466 -1.511 RESID 272 (A): H 7.845 7.845 7.590 0.255 RESID 273 (L): N 117.170 117.170 119.184 -2.014 RESID 273 (L): HA 4.276 4.276 4.259 0.017 RESID 273 (L): C 177.959 177.959 176.663 1.296 RESID 273 (L): CA 54.983 54.983 55.721 -0.738 RESID 273 (L): CB 42.333 42.333 42.376 -0.042 RESID 273 (L): H 7.423 7.423 7.555 -0.132 RESID 274 (C): N 122.698 122.698 120.533 2.165 RESID 274 (C): HA 4.543 4.543 4.154 0.389 RESID 274 (C): C 173.427 173.427 173.511 -0.084 RESID 274 (C): CA 58.375 58.375 58.277 0.098 RESID 274 (C): CB 26.976 26.976 28.123 -1.147 RESID 274 (C): H 7.713 7.713 7.750 -0.037 RESID 275 (P): HA 4.273 4.273 4.327 -0.054 RESID 275 (P): C 177.271 177.271 177.192 0.079 RESID 275 (P): CA 64.514 64.514 64.030 0.484 RESID 275 (P): CB 31.767 31.767 31.233 0.534 RESID 276 (G): N 111.211 111.211 112.427 -1.216 RESID 276 (G): C 174.184 174.184 174.470 -0.286 RESID 276 (G): CA 45.670 45.670 46.249 -0.580 RESID 276 (G): H 8.757 8.757 8.734 0.023 RESID 277 (L): N 123.822 123.822 120.518 3.304 RESID 277 (L): HA 4.392 4.392 4.490 -0.098 RESID 277 (L): C 177.650 177.650 175.741 1.909 RESID 277 (L): CA 56.240 56.240 55.733 0.507 RESID 277 (L): CB 42.026 42.026 43.669 -1.643 RESID 277 (L): H 7.757 7.757 7.544 0.213 RESID 278 (G): N 107.079 107.079 103.736 3.343 RESID 278 (G): C 172.133 172.133 172.155 -0.022 RESID 278 (G): CA 44.655 44.655 45.127 -0.472 RESID 278 (G): H 8.349 8.349 7.804 0.545 RESID 279 (P): HA 4.234 4.234 4.427 -0.193 RESID 279 (P): CA 65.293 65.293 64.335 0.958 RESID 279 (P): CB 31.886 31.886 32.604 -0.718 RESID 280 (Q): HA 4.248 4.248 4.231 0.017 RESID 280 (Q): CA 59.258 59.258 59.028 0.230 RESID 280 (Q): CB 28.178 28.178 27.633 0.545 RESID 281 (K): N 120.656 120.656 119.388 1.268 RESID 281 (K): HA 3.844 3.844 4.094 -0.250 RESID 281 (K): C 178.247 178.247 178.479 -0.232 RESID 281 (K): CA 60.208 60.208 58.849 1.359 RESID 281 (K): CB 33.451 33.451 31.613 1.838 RESID 281 (K): H 8.643 8.643 8.310 0.333 RESID 282 (A): N 117.707 117.707 122.328 -4.621 RESID 282 (A): HA 3.869 3.869 4.018 -0.149 RESID 282 (A): C 178.746 178.746 179.651 -0.905 RESID 282 (A): CA 55.582 55.582 55.424 0.158 RESID 282 (A): CB 18.835 18.835 18.338 0.497 RESID 282 (A): H 7.757 7.757 7.757 -0.000 RESID 283 (R): N 116.840 116.840 118.151 -1.311 RESID 283 (R): HA 3.882 3.882 4.096 -0.214 RESID 283 (R): C 177.481 177.481 179.281 -1.800 RESID 283 (R): CA 59.800 59.800 58.493 1.307 RESID 283 (R): CB 29.546 29.546 29.509 0.036 RESID 283 (R): H 7.676 7.676 7.602 0.074 RESID 284 (R): N 117.269 117.269 119.640 -2.371 RESID 284 (R): HA 4.189 4.189 4.177 0.012 RESID 284 (R): C 179.412 179.412 178.841 0.571 RESID 284 (R): CA 59.349 59.349 58.196 1.153 RESID 284 (R): CB 30.477 30.477 29.570 0.907 RESID 284 (R): H 7.763 7.763 8.176 -0.413 RESID 285 (L): N 119.222 119.222 120.727 -1.505 RESID 285 (L): HA 4.169 4.169 3.970 0.199 RESID 285 (L): C 176.666 176.666 179.200 -2.534 RESID 285 (L): CA 57.716 57.716 58.299 -0.583 RESID 285 (L): CB 42.185 42.185 41.851 0.334 RESID 285 (L): H 8.380 8.380 8.598 -0.218 RESID 286 (F): N 118.854 118.854 119.094 -0.240 RESID 286 (F): HA 3.850 3.850 4.157 -0.307 RESID 286 (F): C 179.210 179.210 177.471 1.739 RESID 286 (F): CA 63.079 63.079 61.518 1.561 RESID 286 (F): CB 39.430 39.430 39.259 0.171 RESID 286 (F): H 8.647 8.647 8.493 0.154 RESID 287 (D): N 119.341 119.341 119.567 -0.226 RESID 287 (D): HA 4.611 4.611 4.362 0.249 RESID 287 (D): C 178.829 178.829 178.258 0.571 RESID 287 (D): CA 57.648 57.648 57.666 -0.018 RESID 287 (D): CB 39.437 39.437 41.142 -1.706 RESID 287 (D): H 8.803 8.803 7.887 0.916 RESID 288 (V): N 121.334 121.334 115.773 5.561 RESID 288 (V): HA 3.596 3.596 3.834 -0.238 RESID 288 (V): C 175.922 175.922 177.551 -1.629 RESID 288 (V): CA 67.133 67.133 65.518 1.615 RESID 288 (V): CB 30.952 30.952 31.387 -0.435 RESID 288 (V): H 7.898 7.898 8.023 -0.125 RESID 289 (L): N 113.845 113.845 117.143 -3.298 RESID 289 (L): HA 3.580 3.580 3.997 -0.417 RESID 289 (L): C 175.067 175.067 177.710 -2.643 RESID 289 (L): CA 55.429 55.429 56.762 -1.333 RESID 289 (L): CB 41.670 41.670 41.775 -0.105 RESID 289 (L): H 7.133 7.133 7.690 -0.557 RESID 290 (H): N 110.324 110.324 113.660 -3.336 RESID 290 (H): HA 4.445 4.445 4.584 -0.139 RESID 290 (H): C 175.218 175.218 175.186 0.032 RESID 290 (H): CA 56.054 56.054 55.643 0.411 RESID 290 (H): CB 30.283 30.283 30.689 -0.406 RESID 290 (H): H 7.344 7.344 7.545 -0.201 RESID 291 (E): N 126.466 126.466 121.172 5.294 RESID 291 (E): HA 4.442 4.442 4.570 -0.128 RESID 291 (E): C 172.740 172.740 174.749 -2.009 RESID 291 (E): CA 55.506 55.506 53.059 2.447 RESID 291 (E): CB 29.627 29.627 30.463 -0.836 RESID 291 (E): H 8.896 8.896 7.450 1.446 RESID 292 (P): HA 4.709 4.709 4.185 0.524 RESID 292 (P): CA 61.807 61.807 62.266 -0.459 RESID 292 (P): CB 31.722 31.722 32.323 -0.601 RESID 293 (F): N 117.379 117.379 121.374 -3.995 RESID 293 (F): HA 4.544 4.544 4.305 0.239 RESID 293 (F): C 177.464 177.464 176.502 0.962 RESID 293 (F): CA 61.451 61.451 60.388 1.063 RESID 293 (F): CB 40.333 40.333 38.446 1.887 RESID 293 (F): H 7.937 7.937 8.238 -0.301 RESID 294 (L): N 116.675 116.675 117.713 -1.038 RESID 294 (L): HA 4.732 4.732 4.450 0.282 RESID 294 (L): C 176.724 176.724 177.468 -0.744 RESID 294 (L): CA 54.095 54.095 54.609 -0.514 RESID 294 (L): CB 42.219 42.219 41.168 1.051 RESID 294 (L): H 8.218 8.218 7.640 0.578 RESID 295 (K): N 121.803 121.803 116.633 5.170 RESID 295 (K): HA 4.162 4.162 3.905 0.257 RESID 295 (K): C 176.701 176.701 175.340 1.361 RESID 295 (K): CA 57.369 57.369 58.421 -1.052 RESID 295 (K): CB 33.199 33.199 31.558 1.641 RESID 295 (K): H 8.133 8.133 7.927 0.206 RESID 296 (V): N 122.162 122.162 122.975 -0.813 RESID 296 (V): HA 4.446 4.446 4.258 0.188 RESID 296 (V): C 174.315 174.315 173.984 0.331 RESID 296 (V): CA 59.430 59.430 59.426 0.004 RESID 296 (V): CB 32.830 32.830 32.175 0.655 RESID 296 (V): H 8.307 8.307 7.684 0.623 RESID 297 (P): HA 4.433 4.433 4.496 -0.063 RESID 297 (P): C 177.516 177.516 176.971 0.545 RESID 297 (P): CA 63.390 63.390 62.394 0.996 RESID 297 (P): CB 32.062 32.062 32.727 -0.665 RESID 298 (G): N 109.482 109.482 107.893 1.589 RESID 298 (G): C 174.776 174.776 174.680 0.096 RESID 298 (G): CA 45.311 45.311 44.765 0.546 RESID 298 (G): H 8.595 8.595 8.492 0.103 RESID 299 (G): N 108.802 108.802 108.318 0.484 RESID 299 (G): C 174.255 174.255 174.029 0.226 RESID 299 (G): CA 45.324 45.324 45.119 0.205 RESID 299 (G): H 8.432 8.432 8.121 0.311 RESID 300 (L): N 121.362 121.362 120.053 1.309 RESID 300 (L): HA 4.330 4.330 4.224 0.106 RESID 300 (L): C 177.493 177.493 177.962 -0.469 RESID 300 (L): CA 55.291 55.291 55.503 -0.212 RESID 300 (L): CB 42.214 42.214 42.121 0.093 RESID 300 (L): H 8.271 8.271 7.861 0.410 RESID 301 (E): N 121.269 121.269 118.623 2.646 RESID 301 (E): HA 4.210 4.210 4.103 0.107 RESID 301 (E): C 176.203 176.203 177.825 -1.622 RESID 301 (E): CA 56.688 56.688 58.618 -1.930 RESID 301 (E): CB 30.066 30.066 29.865 0.201 RESID 301 (E): H 8.573 8.573 8.330 0.243 RESID 302 (H): N 119.889 119.889 114.068 5.821 RESID 302 (H): HA 4.430 4.430 4.136 0.294 RESID 302 (H): C 174.887 174.887 175.528 -0.641 RESID 302 (H): CA 56.443 56.443 57.939 -1.496 RESID 302 (H): CB 30.291 30.291 28.477 1.814 RESID 302 (H): H 8.358 8.358 8.745 -0.387 N HA C CA CB H RESID 214 (R): 5.731 -0.035 0.572 0.717 -0.578 0.842 RESID 215 (R): 2.137 -0.224 -0.055 1.229 -0.938 0.190 RESID 216 (R): 1.564 -0.000 0.836 0.981 -0.633 0.226 RESID 217 (Y): 0.805 -0.069 0.380 0.120 1.374 0.093 RESID 218 (N): -1.916 -0.328 0.030 0.524 -2.139 0.313 RESID 219 (M): 0.934 -0.180 -0.254 -1.163 -0.524 -0.259 RESID 220 (A): -0.287 0.252 -0.710 -1.573 0.783 -0.461 RESID 221 (D): -0.881 0.159 -1.262 -2.943 0.123 0.269 RESID 222 (L): -0.168 0.208 0.228 -1.425 -0.336 0.825 RESID 223 (L): 1.549 0.272 -1.118 -1.313 1.129 -0.458 RESID 224 (M): 0.076 ----- -0.651 -2.143 1.233 -0.401 RESID 225 (E): 2.404 0.360 ----- -2.357 0.464 0.495 RESID 226 (K): 1.962 0.197 -2.259 -1.502 0.626 0.761 RESID 227 (L): 2.062 0.491 -0.446 -2.270 0.582 -0.181 RESID 228 (E): 3.200 0.214 -0.480 -1.575 1.298 -0.184 RESID 229 (Q): 0.450 0.298 ----- -1.589 0.764 0.629 RESID 230 (D): -1.949 0.268 ----- -1.573 ----- 0.066 RESID 231 (L): ----- 0.398 ----- 0.754 0.532 0.161 RESID 232 (V): -0.802 -0.328 1.904 0.420 -0.568 -0.358 RESID 233 (S): 2.947 -0.167 ----- -4.498 -0.411 0.438 RESID 234 (R): 0.562 0.203 0.513 -0.235 0.234 -0.076 RESID 235 (V): 1.716 0.204 0.651 1.063 0.049 0.405 RESID 236 (T): 1.180 -0.012 -0.725 0.303 -0.298 0.284 RESID 237 (E): -0.375 -0.026 -0.428 -0.009 -0.221 -0.140 RESID 238 (C): -2.548 -0.451 -0.143 -0.969 -1.445 -1.034 RESID 239 (L): 2.270 -0.236 -1.537 1.631 0.363 0.371 RESID 240 (T): -9.859 0.043 0.527 -0.062 0.374 0.371 RESID 241 (T): -1.609 0.127 -0.131 0.259 1.455 0.033 RESID 242 (V): 0.466 -0.126 -1.703 0.173 -1.685 0.439 RESID 243 (K): 0.078 -0.047 1.334 -0.102 0.345 -0.349 RESID 244 (S): 6.575 -0.327 ----- 2.616 -0.308 0.800 RESID 245 (V): 3.995 -0.093 0.308 2.243 -2.307 0.688 RESID 246 (N): 2.253 0.237 1.426 -0.522 -0.174 0.537 RESID 247 (K): -2.258 -0.131 0.849 0.170 -0.199 0.023 RESID 248 (T): 6.801 -0.015 ----- 0.823 0.037 -0.179 RESID 249 (D): 3.548 -0.069 0.391 -0.617 0.681 0.331 RESID 250 (S): -2.173 -0.156 ----- 0.774 6.210 -0.069 RESID 251 (Q): 0.337 -0.101 0.819 0.689 -0.187 -0.614 RESID 252 (T): 0.292 0.045 ----- -0.044 -0.273 0.675 RESID 253 (L): 4.285 0.044 -0.227 2.193 1.450 0.918 RESID 254 (L): -1.112 0.227 ----- -0.735 -0.599 0.407 RESID 255 (T): 0.629 0.046 -0.293 -0.317 -0.051 0.174 RESID 256 (T): 3.528 -0.172 -0.912 1.709 0.336 0.421 RESID 257 (F): 0.601 -0.226 ----- 1.890 0.341 0.378 RESID 258 (G): -1.707 ----- -1.458 0.932 ----- 0.292 RESID 259 (S): -2.562 -0.186 1.048 -1.252 -0.154 -0.209 RESID 260 (L): 0.923 -0.329 ----- 0.301 -1.824 1.982 RESID 261 (E): -0.367 -0.542 -1.103 0.738 1.601 -0.841 RESID 262 (Q): -0.402 0.083 0.849 0.501 1.751 -0.543 RESID 263 (L): 1.492 -0.774 -0.857 0.645 0.005 0.242 RESID 264 (I): -2.005 -0.483 ----- 1.931 0.478 0.099 RESID 265 (A): -2.773 -0.056 0.308 0.197 -0.032 -0.595 RESID 266 (A): 1.345 0.101 1.336 0.872 -0.096 -0.038 RESID 267 (S): 2.525 -0.028 ----- 0.523 0.406 0.040 RESID 268 (R): -0.769 -0.475 0.517 0.439 -0.543 -0.038 RESID 269 (E): -1.686 -0.212 -0.061 0.638 0.134 0.760 RESID 270 (D): -0.056 -0.111 1.261 -0.229 0.362 -0.153 RESID 271 (L): 0.340 -0.171 0.339 0.666 0.697 -0.307 RESID 272 (A): -1.353 -0.645 -0.352 0.602 -1.511 0.255 RESID 273 (L): -2.014 0.017 1.296 -0.738 -0.042 -0.132 RESID 274 (C): 2.165 0.389 -0.084 0.098 -1.147 -0.037 RESID 275 (P): ----- -0.054 0.079 0.484 0.534 ----- RESID 276 (G): -1.216 ----- -0.286 -0.580 ----- 0.023 RESID 277 (L): 3.304 -0.098 1.909 0.507 -1.643 0.213 RESID 278 (G): 3.343 ----- -0.022 -0.472 ----- 0.545 RESID 279 (P): ----- -0.193 ----- 0.958 -0.718 ----- RESID 280 (Q): ----- 0.017 ----- 0.230 0.545 ----- RESID 281 (K): 1.268 -0.250 -0.232 1.359 1.838 0.333 RESID 282 (A): -4.621 -0.149 -0.905 0.158 0.497 -0.000 RESID 283 (R): -1.311 -0.214 -1.800 1.307 0.036 0.074 RESID 284 (R): -2.371 0.012 0.571 1.153 0.907 -0.413 RESID 285 (L): -1.505 0.199 -2.534 -0.583 0.334 -0.218 RESID 286 (F): -0.240 -0.307 1.739 1.561 0.171 0.154 RESID 287 (D): -0.226 0.249 0.571 -0.018 -1.706 0.916 RESID 288 (V): 5.561 -0.238 -1.629 1.615 -0.435 -0.125 RESID 289 (L): -3.298 -0.417 -2.643 -1.333 -0.105 -0.557 RESID 290 (H): -3.336 -0.139 0.032 0.411 -0.406 -0.201 RESID 291 (E): 5.294 -0.128 -2.009 2.447 -0.836 1.446 RESID 292 (P): ----- 0.524 ----- -0.459 -0.601 ----- RESID 293 (F): -3.995 0.239 0.962 1.063 1.887 -0.301 RESID 294 (L): -1.038 0.282 -0.744 -0.514 1.051 0.578 RESID 295 (K): 5.170 0.257 1.361 -1.052 1.641 0.206 RESID 296 (V): -0.813 0.188 0.331 0.004 0.655 0.623 RESID 297 (P): ----- -0.063 0.545 0.996 -0.665 ----- RESID 298 (G): 1.589 ----- 0.096 0.546 ----- 0.103 RESID 299 (G): 0.484 ----- 0.226 0.205 ----- 0.311 RESID 300 (L): 1.309 0.106 -0.469 -0.212 0.093 0.410 RESID 301 (E): 2.646 0.107 -1.622 -1.930 0.201 0.243 RESID 302 (H): 5.821 0.294 -0.641 -1.496 1.814 -0.387 DATA CS_STAT_INFO N RMS: 2.768 ppm Count: 84 Average Difference: -0.537 +/- 2.731 ppm DATA CS_STAT_INFO HA RMS: 0.266 ppm Count: 94 Average Difference: -0.000 +/- 0.268 ppm DATA CS_STAT_INFO C RMS: 1.035 ppm Count: 73 Average Difference: 0.099 +/- 1.037 ppm DATA CS_STAT_INFO CA RMS: 1.256 ppm Count: 90 Average Difference: -0.032 +/- 1.262 ppm DATA CS_STAT_INFO CB RMS: 1.141 ppm Count: 84 Average Difference: -0.150 +/- 1.138 ppm DATA CS_STAT_INFO HN RMS: 0.500 ppm Count: 85 Average Difference: -0.149 +/- 0.480 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 213 (I): N 123.936 123.936 124.524 -0.588 RESID 213 (I): HA 4.174 4.174 4.490 -0.316 RESID 213 (I): C 175.933 175.933 176.970 -1.037 RESID 213 (I): CA 60.955 60.955 61.569 -0.614 RESID 213 (I): CB 38.605 38.605 38.719 -0.114 RESID 213 (I): H 8.501 8.501 8.463 0.038 RESID 214 (R): N 126.456 126.456 119.754 6.702 RESID 214 (R): HA 4.421 4.421 3.982 0.439 RESID 214 (R): C 175.884 175.884 177.473 -1.589 RESID 214 (R): CA 55.888 55.888 58.514 -2.626 RESID 214 (R): CB 30.889 30.889 28.620 2.269 RESID 214 (R): H 8.578 8.578 8.632 -0.054 RESID 215 (R): N 123.448 123.448 120.711 2.737 RESID 215 (R): HA 4.314 4.314 4.678 -0.364 RESID 215 (R): C 175.825 175.825 176.316 -0.491 RESID 215 (R): CA 55.983 55.983 54.649 1.334 RESID 215 (R): CB 30.933 30.933 31.941 -1.008 RESID 215 (R): H 8.566 8.566 8.424 0.142 RESID 216 (R): N 122.366 122.366 120.465 1.901 RESID 216 (R): HA 4.373 4.373 3.900 0.473 RESID 216 (R): C 175.759 175.759 174.866 0.893 RESID 216 (R): CA 55.992 55.992 58.676 -2.684 RESID 216 (R): CB 30.981 30.981 29.138 1.843 RESID 216 (R): H 8.487 8.487 8.488 -0.001 RESID 217 (Y): N 121.206 121.206 119.751 1.455 RESID 217 (Y): HA 4.625 4.625 4.338 0.287 RESID 217 (Y): C 175.276 175.276 174.692 0.584 RESID 217 (Y): CA 57.594 57.594 57.844 -0.251 RESID 217 (Y): CB 39.016 39.016 38.648 0.368 RESID 217 (Y): H 8.400 8.400 8.089 0.311 RESID 218 (N): N 120.537 120.537 125.817 -5.280 RESID 218 (N): HA 4.754 4.754 4.653 0.101 RESID 218 (N): C 175.283 175.283 175.648 -0.365 RESID 218 (N): CA 52.790 52.790 51.604 1.186 RESID 218 (N): CB 38.963 38.963 39.224 -0.261 RESID 218 (N): H 8.596 8.596 7.862 0.734 RESID 219 (M): N 121.169 121.169 116.086 5.083 RESID 219 (M): HA 4.340 4.340 4.332 0.008 RESID 219 (M): C 176.606 176.606 177.012 -0.406 RESID 219 (M): CA 56.627 56.627 56.789 -0.162 RESID 219 (M): CB 32.148 32.148 31.356 0.792 RESID 219 (M): H 8.497 8.497 8.450 0.047 RESID 220 (A): N 122.833 122.833 124.016 -1.183 RESID 220 (A): HA 4.238 4.238 3.958 0.280 RESID 220 (A): C 178.397 178.397 179.547 -1.150 RESID 220 (A): CA 53.666 53.666 55.357 -1.691 RESID 220 (A): CB 18.820 18.820 17.815 1.005 RESID 220 (A): H 8.360 8.360 8.101 0.259 RESID 221 (D): N 118.716 118.716 118.900 -0.184 RESID 221 (D): HA 4.539 4.539 4.393 0.146 RESID 221 (D): C 177.103 177.103 177.962 -0.859 RESID 221 (D): CA 55.298 55.298 57.620 -2.322 RESID 221 (D): CB 40.841 40.841 41.005 -0.164 RESID 221 (D): H 8.148 8.148 8.492 -0.344 RESID 222 (L): N 121.512 121.512 121.497 0.015 RESID 222 (L): HA 4.274 4.274 4.142 0.132 RESID 222 (L): C 178.323 178.323 178.682 -0.359 RESID 222 (L): CA 56.407 56.407 57.652 -1.245 RESID 222 (L): CB 41.914 41.914 42.004 -0.090 RESID 222 (L): H 8.061 8.061 7.414 0.647 RESID 223 (L): N 120.847 120.847 119.547 1.300 RESID 223 (L): HA 4.289 4.289 3.783 0.506 RESID 223 (L): C 178.216 178.216 179.043 -0.827 RESID 223 (L): CA 56.268 56.268 58.186 -1.918 RESID 223 (L): CB 41.785 41.785 41.629 0.156 RESID 223 (L): H 8.125 8.125 8.358 -0.233 RESID 224 (M): N 119.639 119.639 117.372 2.267 RESID 224 (M): C 177.185 177.185 178.678 -1.493 RESID 224 (M): CA 56.521 56.521 59.328 -2.807 RESID 224 (M): CB 33.235 33.235 32.260 0.975 RESID 224 (M): H 8.120 8.120 7.850 0.270 RESID 225 (E): N 121.352 121.352 120.481 0.871 RESID 225 (E): HA 4.258 4.258 4.024 0.234 RESID 225 (E): CA 57.389 57.389 59.767 -2.378 RESID 225 (E): CB 29.980 29.980 29.461 0.519 RESID 225 (E): H 8.439 8.439 8.528 -0.089 RESID 226 (K): N 121.603 121.603 119.089 2.514 RESID 226 (K): HA 4.339 4.339 4.216 0.123 RESID 226 (K): C 176.938 176.938 179.186 -2.248 RESID 226 (K): CA 57.020 57.020 58.185 -1.165 RESID 226 (K): CB 32.695 32.695 32.184 0.511 RESID 226 (K): H 8.296 8.296 8.166 0.130 RESID 227 (L): N 122.519 122.519 120.651 1.868 RESID 227 (L): HA 4.341 4.341 3.925 0.416 RESID 227 (L): C 178.318 178.318 178.600 -0.282 RESID 227 (L): CA 56.151 56.151 58.336 -2.185 RESID 227 (L): CB 42.171 42.171 41.775 0.396 RESID 227 (L): H 8.272 8.272 8.469 -0.197 RESID 228 (E): N 120.802 120.802 118.469 2.333 RESID 228 (E): HA 4.078 4.078 3.933 0.145 RESID 228 (E): C 178.315 178.315 178.645 -0.330 RESID 228 (E): CA 57.718 57.718 59.223 -1.505 RESID 228 (E): CB 30.110 30.110 28.710 1.400 RESID 228 (E): H 8.341 8.341 8.317 0.024 RESID 229 (Q): N 120.935 120.935 120.713 0.222 RESID 229 (Q): HA 4.265 4.265 3.923 0.342 RESID 229 (Q): CA 57.280 57.280 59.156 -1.876 RESID 229 (Q): CB 29.470 29.470 28.695 0.774 RESID 229 (Q): H 8.516 8.516 8.067 0.449 RESID 230 (D): N 118.703 118.703 120.489 -1.786 RESID 230 (D): HA 4.606 4.606 4.418 0.188 RESID 230 (D): CA 55.923 55.923 57.931 -2.008 RESID 230 (D): H 8.194 8.194 7.872 0.322 RESID 231 (L): HA 4.318 4.318 4.056 0.262 RESID 231 (L): CA 58.827 58.827 58.370 0.457 RESID 231 (L): CB 42.389 42.389 41.667 0.722 RESID 231 (L): H 8.306 8.306 8.205 0.101 RESID 232 (V): N 117.552 117.552 118.957 -1.405 RESID 232 (V): HA 3.288 3.288 3.572 -0.284 RESID 232 (V): C 179.588 179.588 177.495 2.093 RESID 232 (V): CA 66.798 66.798 66.687 0.111 RESID 232 (V): CB 31.123 31.123 31.626 -0.503 RESID 232 (V): H 8.179 8.179 8.547 -0.368 RESID 233 (S): N 118.690 118.690 115.810 2.880 RESID 233 (S): HA 4.062 4.062 4.113 -0.051 RESID 233 (S): CA 57.294 57.294 62.280 -4.986 RESID 233 (S): CB 62.341 62.341 62.836 -0.495 RESID 233 (S): H 8.404 8.404 7.923 0.481 RESID 234 (R): N 121.871 121.871 120.933 0.938 RESID 234 (R): HA 4.305 4.305 4.099 0.206 RESID 234 (R): C 179.906 179.906 179.257 0.649 RESID 234 (R): CA 58.256 58.256 58.578 -0.321 RESID 234 (R): CB 29.983 29.983 29.875 0.108 RESID 234 (R): H 8.311 8.311 8.252 0.059 RESID 235 (V): N 122.011 122.011 120.570 1.441 RESID 235 (V): HA 3.836 3.836 3.700 0.136 RESID 235 (V): C 178.328 178.328 177.780 0.548 RESID 235 (V): CA 67.740 67.740 66.834 0.906 RESID 235 (V): CB 31.402 31.402 31.309 0.093 RESID 235 (V): H 9.125 9.125 8.502 0.623 RESID 236 (T): N 117.768 117.768 117.108 0.660 RESID 236 (T): HA 3.885 3.885 3.876 0.009 RESID 236 (T): C 175.954 175.954 176.630 -0.676 RESID 236 (T): CA 67.753 67.753 67.508 0.245 RESID 236 (T): CB 68.266 68.266 68.496 -0.230 RESID 236 (T): H 8.283 8.283 8.424 -0.141 RESID 237 (E): N 121.497 121.497 121.486 0.011 RESID 237 (E): HA 3.926 3.926 3.991 -0.065 RESID 237 (E): C 178.530 178.530 178.943 -0.413 RESID 237 (E): CA 59.641 59.641 59.758 -0.117 RESID 237 (E): CB 29.328 29.328 29.229 0.099 RESID 237 (E): H 8.063 8.063 7.993 0.070 RESID 238 (C): N 115.392 115.392 117.921 -2.529 RESID 238 (C): HA 3.668 3.668 4.116 -0.448 RESID 238 (C): C 176.940 176.940 177.181 -0.241 RESID 238 (C): CA 63.692 63.692 64.311 -0.619 RESID 238 (C): CB 25.734 25.734 27.171 -1.437 RESID 238 (C): H 7.445 7.445 8.005 -0.560 RESID 239 (L): N 120.825 120.825 119.467 1.358 RESID 239 (L): HA 4.031 4.031 4.174 -0.143 RESID 239 (L): C 177.743 177.743 179.466 -1.723 RESID 239 (L): CA 58.748 58.748 57.588 1.160 RESID 239 (L): CB 41.639 41.639 40.840 0.799 RESID 239 (L): H 8.436 8.436 8.100 0.336 RESID 240 (T): N 103.045 103.045 114.735 -11.690 RESID 240 (T): HA 4.392 4.392 4.220 0.172 RESID 240 (T): C 176.271 176.271 175.736 0.535 RESID 240 (T): CA 63.086 63.086 65.870 -2.784 RESID 240 (T): CB 68.947 68.947 68.638 0.309 RESID 240 (T): H 8.104 8.104 8.214 -0.110 RESID 241 (T): N 112.096 112.096 113.220 -1.124 RESID 241 (T): HA 4.280 4.280 4.127 0.153 RESID 241 (T): C 175.165 175.165 175.192 -0.027 RESID 241 (T): CA 64.388 64.388 63.927 0.461 RESID 241 (T): CB 70.189 70.189 68.713 1.476 RESID 241 (T): H 7.548 7.548 7.457 0.091 RESID 242 (V): N 124.601 124.601 124.095 0.506 RESID 242 (V): HA 3.975 3.975 3.996 -0.021 RESID 242 (V): C 175.733 175.733 176.862 -1.129 RESID 242 (V): CA 62.642 62.642 62.960 -0.318 RESID 242 (V): CB 30.538 30.538 31.968 -1.430 RESID 242 (V): H 7.697 7.697 7.352 0.345 RESID 243 (K): N 128.545 128.545 129.344 -0.799 RESID 243 (K): HA 4.035 4.035 3.928 0.107 RESID 243 (K): C 177.865 177.865 177.267 0.598 RESID 243 (K): CA 58.658 58.658 59.228 -0.570 RESID 243 (K): CB 32.251 32.251 32.416 -0.165 RESID 243 (K): H 8.505 8.505 8.826 -0.321 RESID 244 (S): N 119.187 119.187 111.142 8.045 RESID 244 (S): HA 4.128 4.128 4.405 -0.277 RESID 244 (S): CA 61.614 61.614 59.189 2.425 RESID 244 (S): CB 63.744 63.744 63.189 0.555 RESID 244 (S): H 8.803 8.803 7.990 0.813 RESID 245 (V): N 126.055 126.055 122.460 3.595 RESID 245 (V): HA 4.293 4.293 4.052 0.241 RESID 245 (V): C 175.540 175.540 175.214 0.326 RESID 245 (V): CA 63.466 63.466 61.722 1.744 RESID 245 (V): CB 30.417 30.417 31.043 -0.626 RESID 245 (V): H 8.309 8.309 7.640 0.669 RESID 246 (N): N 126.742 126.742 127.178 -0.436 RESID 246 (N): HA 5.160 5.160 4.742 0.418 RESID 246 (N): C 177.384 177.384 175.644 1.740 RESID 246 (N): CA 51.109 51.109 52.753 -1.644 RESID 246 (N): CB 40.766 40.766 41.364 -0.598 RESID 246 (N): H 9.199 9.199 9.405 -0.206 RESID 247 (K): N 118.492 118.492 121.006 -2.514 RESID 247 (K): HA 3.895 3.895 4.137 -0.242 RESID 247 (K): C 178.943 178.943 178.655 0.288 RESID 247 (K): CA 60.542 60.542 58.795 1.747 RESID 247 (K): CB 32.102 32.102 32.143 -0.041 RESID 247 (K): H 8.651 8.651 8.777 -0.126 RESID 248 (T): N 119.277 119.277 113.358 5.919 RESID 248 (T): HA 4.039 4.039 4.255 -0.216 RESID 248 (T): CA 66.538 66.538 65.101 1.437 RESID 248 (T): CB 68.148 68.148 68.578 -0.430 RESID 248 (T): H 8.176 8.176 8.588 -0.412 RESID 249 (D): N 124.062 124.062 122.047 2.015 RESID 249 (D): HA 4.353 4.353 4.430 -0.077 RESID 249 (D): C 178.531 178.531 178.444 0.087 RESID 249 (D): CA 57.049 57.049 58.329 -1.280 RESID 249 (D): CB 41.278 41.278 40.696 0.582 RESID 249 (D): H 8.638 8.638 7.468 1.170 RESID 250 (S): N 113.611 113.611 116.267 -2.656 RESID 250 (S): HA 3.980 3.980 4.027 -0.047 RESID 250 (S): CA 62.812 62.812 61.854 0.958 RESID 250 (S): CB 69.373 69.373 63.093 6.280 RESID 250 (S): H 8.257 8.257 8.128 0.129 RESID 251 (Q): N 120.288 120.288 120.370 -0.082 RESID 251 (Q): HA 3.950 3.950 4.000 -0.050 RESID 251 (Q): C 178.815 178.815 177.820 0.995 RESID 251 (Q): CA 59.334 59.334 59.107 0.227 RESID 251 (Q): CB 27.866 27.866 28.450 -0.584 RESID 251 (Q): H 7.813 7.813 7.869 -0.056 RESID 252 (T): N 117.484 117.484 116.613 0.871 RESID 252 (T): HA 4.030 4.030 4.046 -0.016 RESID 252 (T): CA 66.031 66.031 66.032 -0.001 RESID 252 (T): CB 68.304 68.304 68.419 -0.116 RESID 252 (T): H 8.338 8.338 7.521 0.817 RESID 253 (L): N 125.619 125.619 121.924 3.695 RESID 253 (L): HA 4.115 4.115 4.035 0.080 RESID 253 (L): C 178.697 178.697 179.201 -0.504 RESID 253 (L): CA 58.994 58.994 56.983 2.011 RESID 253 (L): CB 42.185 42.185 40.395 1.790 RESID 253 (L): H 8.713 8.713 7.852 0.861 RESID 254 (L): N 118.472 118.472 119.630 -1.158 RESID 254 (L): HA 4.304 4.304 4.038 0.266 RESID 254 (L): CA 57.430 57.430 58.301 -0.871 RESID 254 (L): CB 41.043 41.043 41.803 -0.760 RESID 254 (L): H 8.357 8.357 8.063 0.294 RESID 255 (T): N 111.266 111.266 111.673 -0.407 RESID 255 (T): HA 4.181 4.181 4.172 0.009 RESID 255 (T): C 175.525 175.525 175.828 -0.303 RESID 255 (T): CA 64.715 64.715 65.193 -0.478 RESID 255 (T): CB 68.863 68.863 68.880 -0.017 RESID 255 (T): H 7.962 7.962 7.696 0.266 RESID 256 (T): N 117.728 117.728 114.632 3.096 RESID 256 (T): HA 3.929 3.929 4.138 -0.209 RESID 256 (T): C 174.296 174.296 175.121 -0.825 RESID 256 (T): CA 66.052 66.052 64.270 1.782 RESID 256 (T): CB 69.328 69.328 68.986 0.342 RESID 256 (T): H 7.800 7.800 7.470 0.330 RESID 257 (F): N 118.198 118.198 116.395 1.803 RESID 257 (F): HA 4.626 4.626 4.814 -0.188 RESID 257 (F): CA 59.201 59.201 57.136 2.065 RESID 257 (F): CB 40.514 40.514 40.400 0.114 RESID 257 (F): H 8.217 8.217 7.708 0.509 RESID 258 (G): N 107.174 107.174 108.696 -1.522 RESID 258 (G): C 172.689 172.689 174.061 -1.372 RESID 258 (G): CA 47.182 47.182 46.105 1.077 RESID 258 (G): H 8.279 8.279 7.870 0.409 RESID 259 (S): N 110.957 110.957 113.028 -2.071 RESID 259 (S): HA 4.604 4.604 4.756 -0.152 RESID 259 (S): C 174.484 174.484 174.065 0.419 RESID 259 (S): CA 55.946 55.946 56.525 -0.579 RESID 259 (S): CB 66.156 66.156 64.994 1.162 RESID 259 (S): H 7.560 7.560 7.675 -0.115 RESID 260 (L): N 124.466 124.466 124.977 -0.511 RESID 260 (L): HA 4.164 4.164 4.407 -0.243 RESID 260 (L): CA 57.763 57.763 56.999 0.764 RESID 260 (L): CB 40.402 40.402 42.414 -2.012 RESID 260 (L): H 10.469 10.469 8.651 1.818 RESID 261 (E): N 118.605 118.605 119.124 -0.519 RESID 261 (E): HA 3.449 3.449 3.935 -0.486 RESID 261 (E): C 177.548 177.548 178.669 -1.121 RESID 261 (E): CA 60.038 60.038 59.349 0.689 RESID 261 (E): CB 29.792 29.792 28.735 1.057 RESID 261 (E): H 8.022 8.022 8.083 -0.061 RESID 262 (Q): N 117.616 117.616 116.986 0.630 RESID 262 (Q): HA 4.102 4.102 4.019 0.083 RESID 262 (Q): C 178.041 178.041 177.314 0.727 RESID 262 (Q): CA 58.323 58.323 57.558 0.765 RESID 262 (Q): CB 29.370 29.370 28.060 1.310 RESID 262 (Q): H 7.821 7.821 8.289 -0.468 RESID 263 (L): N 122.354 122.354 119.974 2.380 RESID 263 (L): HA 3.234 3.234 4.019 -0.785 RESID 263 (L): C 177.994 177.994 178.990 -0.996 RESID 263 (L): CA 58.293 58.293 57.527 0.766 RESID 263 (L): CB 42.457 42.457 42.387 0.070 RESID 263 (L): H 7.695 7.695 7.389 0.306 RESID 264 (I): N 117.795 117.795 119.190 -1.395 RESID 264 (I): HA 3.325 3.325 3.835 -0.510 RESID 264 (I): CA 64.763 64.763 62.700 2.063 RESID 264 (I): CB 38.056 38.056 37.420 0.636 RESID 264 (I): H 8.336 8.336 8.098 0.238 RESID 265 (A): N 117.638 117.638 120.176 -2.538 RESID 265 (A): HA 4.237 4.237 4.256 -0.019 RESID 265 (A): C 177.359 177.359 176.927 0.432 RESID 265 (A): CA 52.409 52.409 52.668 -0.259 RESID 265 (A): CB 19.047 19.047 19.118 -0.071 RESID 265 (A): H 7.208 7.208 7.660 -0.452 RESID 266 (A): N 122.167 122.167 120.247 1.920 RESID 266 (A): HA 4.370 4.370 4.559 -0.189 RESID 266 (A): C 177.988 177.988 176.347 1.641 RESID 266 (A): CA 52.459 52.459 50.851 1.608 RESID 266 (A): CB 19.779 19.779 19.887 -0.108 RESID 266 (A): H 7.123 7.123 7.204 -0.081 RESID 267 (S): N 118.003 118.003 115.474 2.529 RESID 267 (S): HA 4.584 4.584 4.950 -0.366 RESID 267 (S): CA 56.929 56.929 57.060 -0.131 RESID 267 (S): CB 65.366 65.366 65.067 0.299 RESID 267 (S): H 9.146 9.146 8.991 0.155 RESID 268 (R): N 121.004 121.004 122.297 -1.293 RESID 268 (R): HA 3.498 3.498 3.961 -0.463 RESID 268 (R): C 178.710 178.710 178.084 0.626 RESID 268 (R): CA 60.221 60.221 60.328 -0.107 RESID 268 (R): CB 29.435 29.435 29.593 -0.158 RESID 268 (R): H 8.466 8.466 8.648 -0.182 RESID 269 (E): N 117.760 117.760 116.835 0.925 RESID 269 (E): HA 3.887 3.887 4.098 -0.211 RESID 269 (E): C 178.429 178.429 178.612 -0.183 RESID 269 (E): CA 59.913 59.913 59.225 0.688 RESID 269 (E): CB 28.920 28.920 28.366 0.554 RESID 269 (E): H 8.391 8.391 8.913 -0.522 RESID 270 (D): N 119.993 119.993 121.443 -1.450 RESID 270 (D): HA 4.435 4.435 4.602 -0.167 RESID 270 (D): C 180.203 180.203 178.630 1.573 RESID 270 (D): CA 56.936 56.936 57.254 -0.318 RESID 270 (D): CB 40.768 40.768 40.760 0.009 RESID 270 (D): H 8.030 8.030 7.758 0.272 RESID 271 (L): N 119.376 119.376 119.563 -0.187 RESID 271 (L): HA 4.188 4.188 4.372 -0.184 RESID 271 (L): C 178.277 178.277 178.068 0.209 RESID 271 (L): CA 58.252 58.252 57.515 0.737 RESID 271 (L): CB 42.541 42.541 41.570 0.971 RESID 271 (L): H 8.100 8.100 8.317 -0.217 RESID 272 (A): N 117.966 117.966 118.978 -1.012 RESID 272 (A): HA 3.861 3.861 4.381 -0.520 RESID 272 (A): C 178.564 178.564 178.615 -0.051 RESID 272 (A): CA 53.953 53.953 53.264 0.689 RESID 272 (A): CB 17.955 17.955 19.244 -1.289 RESID 272 (A): H 7.845 7.845 7.844 0.001 RESID 273 (L): N 117.170 117.170 119.237 -2.067 RESID 273 (L): HA 4.276 4.276 4.282 -0.006 RESID 273 (L): C 177.959 177.959 176.853 1.106 RESID 273 (L): CA 54.983 54.983 55.702 -0.719 RESID 273 (L): CB 42.333 42.333 42.392 -0.059 RESID 273 (L): H 7.423 7.423 7.479 -0.056 RESID 274 (C): N 122.698 122.698 120.539 2.159 RESID 274 (C): HA 4.543 4.543 4.162 0.381 RESID 274 (C): C 173.427 173.427 173.476 -0.049 RESID 274 (C): CA 58.375 58.375 58.200 0.175 RESID 274 (C): CB 26.976 26.976 28.076 -1.100 RESID 274 (C): H 7.713 7.713 7.801 -0.088 RESID 275 (P): HA 4.273 4.273 4.333 -0.060 RESID 275 (P): C 177.271 177.271 177.051 0.220 RESID 275 (P): CA 64.514 64.514 64.049 0.465 RESID 275 (P): CB 31.767 31.767 31.366 0.401 RESID 276 (G): N 111.211 111.211 113.084 -1.873 RESID 276 (G): C 174.184 174.184 174.240 -0.056 RESID 276 (G): CA 45.670 45.670 46.072 -0.402 RESID 276 (G): H 8.757 8.757 8.544 0.213 RESID 277 (L): N 123.822 123.822 120.396 3.426 RESID 277 (L): HA 4.392 4.392 4.525 -0.133 RESID 277 (L): C 177.650 177.650 175.711 1.939 RESID 277 (L): CA 56.240 56.240 55.593 0.648 RESID 277 (L): CB 42.026 42.026 43.581 -1.555 RESID 277 (L): H 7.757 7.757 7.429 0.328 RESID 278 (G): N 107.079 107.079 103.495 3.584 RESID 278 (G): C 172.133 172.133 172.193 -0.060 RESID 278 (G): CA 44.655 44.655 45.064 -0.409 RESID 278 (G): H 8.349 8.349 7.892 0.457 RESID 279 (P): HA 4.234 4.234 4.390 -0.156 RESID 279 (P): CA 65.293 65.293 64.374 0.919 RESID 279 (P): CB 31.886 31.886 32.522 -0.636 RESID 280 (Q): HA 4.248 4.248 4.245 0.003 RESID 280 (Q): CA 59.258 59.258 59.138 0.120 RESID 280 (Q): CB 28.178 28.178 27.655 0.523 RESID 281 (K): N 120.656 120.656 119.272 1.384 RESID 281 (K): HA 3.844 3.844 4.101 -0.257 RESID 281 (K): C 178.247 178.247 178.655 -0.408 RESID 281 (K): CA 60.208 60.208 59.152 1.056 RESID 281 (K): CB 33.451 33.451 31.661 1.790 RESID 281 (K): H 8.643 8.643 8.353 0.290 RESID 282 (A): N 117.707 117.707 122.199 -4.492 RESID 282 (A): HA 3.869 3.869 4.042 -0.173 RESID 282 (A): C 178.746 178.746 179.622 -0.876 RESID 282 (A): CA 55.582 55.582 55.346 0.236 RESID 282 (A): CB 18.835 18.835 18.353 0.482 RESID 282 (A): H 7.757 7.757 7.875 -0.118 RESID 283 (R): N 116.840 116.840 118.672 -1.832 RESID 283 (R): HA 3.882 3.882 4.089 -0.207 RESID 283 (R): C 177.481 177.481 179.131 -1.650 RESID 283 (R): CA 59.800 59.800 58.525 1.275 RESID 283 (R): CB 29.546 29.546 29.426 0.120 RESID 283 (R): H 7.676 7.676 7.598 0.078 RESID 284 (R): N 117.269 117.269 119.516 -2.247 RESID 284 (R): HA 4.189 4.189 4.124 0.065 RESID 284 (R): C 179.412 179.412 178.973 0.439 RESID 284 (R): CA 59.349 59.349 58.559 0.790 RESID 284 (R): CB 30.477 30.477 29.527 0.949 RESID 284 (R): H 7.763 7.763 8.164 -0.401 RESID 285 (L): N 119.222 119.222 120.258 -1.036 RESID 285 (L): HA 4.169 4.169 3.995 0.174 RESID 285 (L): C 176.666 176.666 179.182 -2.516 RESID 285 (L): CA 57.716 57.716 58.107 -0.391 RESID 285 (L): CB 42.185 42.185 41.871 0.314 RESID 285 (L): H 8.380 8.380 8.570 -0.190 RESID 286 (F): N 118.854 118.854 119.925 -1.071 RESID 286 (F): HA 3.850 3.850 4.115 -0.265 RESID 286 (F): C 179.210 179.210 177.419 1.791 RESID 286 (F): CA 63.079 63.079 61.645 1.434 RESID 286 (F): CB 39.430 39.430 39.227 0.203 RESID 286 (F): H 8.647 8.647 8.594 0.053 RESID 287 (D): N 119.341 119.341 119.469 -0.128 RESID 287 (D): HA 4.611 4.611 4.316 0.295 RESID 287 (D): C 178.829 178.829 178.281 0.548 RESID 287 (D): CA 57.648 57.648 58.112 -0.464 RESID 287 (D): CB 39.437 39.437 41.007 -1.570 RESID 287 (D): H 8.803 8.803 8.341 0.462 RESID 288 (V): N 121.334 121.334 114.863 6.471 RESID 288 (V): HA 3.596 3.596 3.806 -0.210 RESID 288 (V): C 175.922 175.922 177.679 -1.757 RESID 288 (V): CA 67.133 67.133 65.823 1.310 RESID 288 (V): CB 30.952 30.952 31.833 -0.881 RESID 288 (V): H 7.898 7.898 7.818 0.080 RESID 289 (L): N 113.845 113.845 116.776 -2.931 RESID 289 (L): HA 3.580 3.580 4.044 -0.464 RESID 289 (L): C 175.067 175.067 177.653 -2.586 RESID 289 (L): CA 55.429 55.429 56.513 -1.083 RESID 289 (L): CB 41.670 41.670 42.105 -0.436 RESID 289 (L): H 7.133 7.133 7.610 -0.477 RESID 290 (H): N 110.324 110.324 113.779 -3.455 RESID 290 (H): HA 4.445 4.445 4.594 -0.149 RESID 290 (H): C 175.218 175.218 175.483 -0.265 RESID 290 (H): CA 56.054 56.054 55.995 0.059 RESID 290 (H): CB 30.283 30.283 31.122 -0.839 RESID 290 (H): H 7.344 7.344 7.515 -0.171 RESID 291 (E): N 126.466 126.466 121.303 5.163 RESID 291 (E): HA 4.442 4.442 4.552 -0.110 RESID 291 (E): C 172.740 172.740 174.959 -2.219 RESID 291 (E): CA 55.506 55.506 53.406 2.100 RESID 291 (E): CB 29.627 29.627 30.482 -0.855 RESID 291 (E): H 8.896 8.896 7.790 1.106 RESID 292 (P): HA 4.709 4.709 4.236 0.473 RESID 292 (P): CA 61.807 61.807 62.118 -0.311 RESID 292 (P): CB 31.722 31.722 32.323 -0.601 RESID 293 (F): N 117.379 117.379 120.996 -3.617 RESID 293 (F): HA 4.544 4.544 4.333 0.211 RESID 293 (F): C 177.464 177.464 176.597 0.867 RESID 293 (F): CA 61.451 61.451 59.769 1.683 RESID 293 (F): CB 40.333 40.333 38.503 1.830 RESID 293 (F): H 7.937 7.937 8.073 -0.136 RESID 294 (L): N 116.675 116.675 117.201 -0.526 RESID 294 (L): HA 4.732 4.732 4.449 0.282 RESID 294 (L): C 176.724 176.724 177.879 -1.155 RESID 294 (L): CA 54.095 54.095 54.693 -0.598 RESID 294 (L): CB 42.219 42.219 41.352 0.867 RESID 294 (L): H 8.218 8.218 7.860 0.358 RESID 295 (K): N 121.803 121.803 116.617 5.186 RESID 295 (K): HA 4.162 4.162 3.934 0.228 RESID 295 (K): C 176.701 176.701 175.582 1.119 RESID 295 (K): CA 57.369 57.369 58.131 -0.762 RESID 295 (K): CB 33.199 33.199 31.047 2.152 RESID 295 (K): H 8.133 8.133 7.709 0.424 RESID 296 (V): N 122.162 122.162 122.573 -0.411 RESID 296 (V): HA 4.446 4.446 4.425 0.021 RESID 296 (V): C 174.315 174.315 174.061 0.254 RESID 296 (V): CA 59.430 59.430 58.944 0.486 RESID 296 (V): CB 32.830 32.830 33.215 -0.385 RESID 296 (V): H 8.307 8.307 7.759 0.548 RESID 297 (P): HA 4.433 4.433 4.468 -0.035 RESID 297 (P): C 177.516 177.516 177.042 0.474 RESID 297 (P): CA 63.390 63.390 62.739 0.651 RESID 297 (P): CB 32.062 32.062 31.049 1.013 RESID 298 (G): N 109.482 109.482 112.947 -3.465 RESID 298 (G): C 174.776 174.776 174.230 0.546 RESID 298 (G): CA 45.311 45.311 45.027 0.284 RESID 298 (G): H 8.595 8.595 8.277 0.318 RESID 299 (G): N 108.802 108.802 110.823 -2.021 RESID 299 (G): C 174.255 174.255 174.113 0.142 RESID 299 (G): CA 45.324 45.324 45.381 -0.057 RESID 299 (G): H 8.432 8.432 8.022 0.410 RESID 300 (L): N 121.362 121.362 121.031 0.331 RESID 300 (L): HA 4.330 4.330 4.203 0.127 RESID 300 (L): C 177.493 177.493 177.392 0.101 RESID 300 (L): CA 55.291 55.291 57.106 -1.815 RESID 300 (L): CB 42.214 42.214 42.651 -0.437 RESID 300 (L): H 8.271 8.271 7.992 0.279 RESID 301 (E): N 121.269 121.269 114.118 7.151 RESID 301 (E): HA 4.210 4.210 4.595 -0.385 RESID 301 (E): C 176.203 176.203 175.679 0.524 RESID 301 (E): CA 56.688 56.688 54.749 1.939 RESID 301 (E): CB 30.066 30.066 32.925 -2.859 RESID 301 (E): H 8.573 8.573 8.104 0.469 RESID 302 (H): N 119.889 119.889 117.572 2.317 RESID 302 (H): HA 4.430 4.430 4.449 -0.019 RESID 302 (H): C 174.887 174.887 175.502 -0.615 RESID 302 (H): CA 56.443 56.443 59.140 -2.697 RESID 302 (H): CB 30.291 30.291 30.668 -0.376 RESID 302 (H): H 8.358 8.358 8.664 -0.306 N HA C CA CB H RESID 214 (R): 6.702 0.439 -1.589 -2.626 2.269 -0.054 RESID 215 (R): 2.737 -0.364 -0.491 1.334 -1.008 0.142 RESID 216 (R): 1.901 0.473 0.893 -2.684 1.843 -0.001 RESID 217 (Y): 1.455 0.287 0.584 -0.251 0.368 0.311 RESID 218 (N): -5.280 0.101 -0.365 1.186 -0.261 0.734 RESID 219 (M): 5.083 0.008 -0.406 -0.162 0.792 0.047 RESID 220 (A): -1.183 0.280 -1.150 -1.691 1.005 0.259 RESID 221 (D): -0.184 0.146 -0.859 -2.322 -0.164 -0.344 RESID 222 (L): 0.015 0.132 -0.359 -1.245 -0.090 0.647 RESID 223 (L): 1.300 0.506 -0.827 -1.918 0.156 -0.233 RESID 224 (M): 2.267 ----- -1.493 -2.807 0.975 0.270 RESID 225 (E): 0.871 0.234 ----- -2.378 0.519 -0.089 RESID 226 (K): 2.514 0.123 -2.248 -1.165 0.511 0.130 RESID 227 (L): 1.868 0.416 -0.282 -2.185 0.396 -0.197 RESID 228 (E): 2.333 0.145 -0.330 -1.505 1.400 0.024 RESID 229 (Q): 0.222 0.342 ----- -1.876 0.774 0.449 RESID 230 (D): -1.786 0.188 ----- -2.008 ----- 0.322 RESID 231 (L): ----- 0.262 ----- 0.457 0.722 0.101 RESID 232 (V): -1.405 -0.284 2.093 0.111 -0.503 -0.368 RESID 233 (S): 2.880 -0.051 ----- -4.986 -0.495 0.481 RESID 234 (R): 0.938 0.206 0.649 -0.321 0.108 0.059 RESID 235 (V): 1.441 0.136 0.548 0.906 0.093 0.623 RESID 236 (T): 0.660 0.009 -0.676 0.245 -0.230 -0.141 RESID 237 (E): 0.011 -0.065 -0.413 -0.117 0.099 0.070 RESID 238 (C): -2.529 -0.448 -0.241 -0.619 -1.437 -0.560 RESID 239 (L): 1.358 -0.143 -1.723 1.160 0.799 0.336 RESID 240 (T): -11.690 0.172 0.535 -2.784 0.309 -0.110 RESID 241 (T): -1.124 0.153 -0.027 0.461 1.476 0.091 RESID 242 (V): 0.506 -0.021 -1.129 -0.318 -1.430 0.345 RESID 243 (K): -0.799 0.107 0.598 -0.570 -0.165 -0.321 RESID 244 (S): 8.045 -0.277 ----- 2.425 0.555 0.813 RESID 245 (V): 3.595 0.241 0.326 1.744 -0.626 0.669 RESID 246 (N): -0.436 0.418 1.740 -1.644 -0.598 -0.206 RESID 247 (K): -2.514 -0.242 0.288 1.747 -0.041 -0.126 RESID 248 (T): 5.919 -0.216 ----- 1.437 -0.430 -0.412 RESID 249 (D): 2.015 -0.077 0.087 -1.280 0.582 1.170 RESID 250 (S): -2.656 -0.047 ----- 0.958 6.280 0.129 RESID 251 (Q): -0.082 -0.050 0.995 0.227 -0.584 -0.056 RESID 252 (T): 0.871 -0.016 ----- -0.001 -0.116 0.817 RESID 253 (L): 3.695 0.080 -0.504 2.011 1.790 0.861 RESID 254 (L): -1.158 0.266 ----- -0.871 -0.760 0.294 RESID 255 (T): -0.407 0.009 -0.303 -0.478 -0.017 0.266 RESID 256 (T): 3.096 -0.209 -0.825 1.782 0.342 0.330 RESID 257 (F): 1.803 -0.188 ----- 2.065 0.114 0.509 RESID 258 (G): -1.522 ----- -1.372 1.077 ----- 0.409 RESID 259 (S): -2.071 -0.152 0.419 -0.579 1.162 -0.115 RESID 260 (L): -0.511 -0.243 ----- 0.764 -2.012 1.818 RESID 261 (E): -0.519 -0.486 -1.121 0.689 1.057 -0.061 RESID 262 (Q): 0.630 0.083 0.727 0.765 1.310 -0.468 RESID 263 (L): 2.380 -0.785 -0.996 0.766 0.070 0.306 RESID 264 (I): -1.395 -0.510 ----- 2.063 0.636 0.238 RESID 265 (A): -2.538 -0.019 0.432 -0.259 -0.071 -0.452 RESID 266 (A): 1.920 -0.189 1.641 1.608 -0.108 -0.081 RESID 267 (S): 2.529 -0.366 ----- -0.131 0.299 0.155 RESID 268 (R): -1.293 -0.463 0.626 -0.107 -0.158 -0.182 RESID 269 (E): 0.925 -0.211 -0.183 0.688 0.554 -0.522 RESID 270 (D): -1.450 -0.167 1.573 -0.318 0.009 0.272 RESID 271 (L): -0.187 -0.184 0.209 0.737 0.971 -0.217 RESID 272 (A): -1.012 -0.520 -0.051 0.689 -1.289 0.001 RESID 273 (L): -2.067 -0.006 1.106 -0.719 -0.059 -0.056 RESID 274 (C): 2.159 0.381 -0.049 0.175 -1.100 -0.088 RESID 275 (P): ----- -0.060 0.220 0.465 0.401 ----- RESID 276 (G): -1.873 ----- -0.056 -0.402 ----- 0.213 RESID 277 (L): 3.426 -0.133 1.939 0.648 -1.555 0.328 RESID 278 (G): 3.584 ----- -0.060 -0.409 ----- 0.457 RESID 279 (P): ----- -0.156 ----- 0.919 -0.636 ----- RESID 280 (Q): ----- 0.003 ----- 0.120 0.523 ----- RESID 281 (K): 1.384 -0.257 -0.408 1.056 1.790 0.290 RESID 282 (A): -4.492 -0.173 -0.876 0.236 0.482 -0.118 RESID 283 (R): -1.832 -0.207 -1.650 1.275 0.120 0.078 RESID 284 (R): -2.247 0.065 0.439 0.790 0.949 -0.401 RESID 285 (L): -1.036 0.174 -2.516 -0.391 0.314 -0.190 RESID 286 (F): -1.071 -0.265 1.791 1.434 0.203 0.053 RESID 287 (D): -0.128 0.295 0.548 -0.464 -1.570 0.462 RESID 288 (V): 6.471 -0.210 -1.757 1.310 -0.881 0.080 RESID 289 (L): -2.931 -0.464 -2.586 -1.083 -0.436 -0.477 RESID 290 (H): -3.455 -0.149 -0.265 0.059 -0.839 -0.171 RESID 291 (E): 5.163 -0.110 -2.219 2.100 -0.855 1.106 RESID 292 (P): ----- 0.473 ----- -0.311 -0.601 ----- RESID 293 (F): -3.617 0.211 0.867 1.683 1.830 -0.136 RESID 294 (L): -0.526 0.282 -1.155 -0.598 0.867 0.358 RESID 295 (K): 5.186 0.228 1.119 -0.762 2.152 0.424 RESID 296 (V): -0.411 0.021 0.254 0.486 -0.385 0.548 RESID 297 (P): ----- -0.035 0.474 0.651 1.013 ----- RESID 298 (G): -3.465 ----- 0.546 0.284 ----- 0.318 RESID 299 (G): -2.021 ----- 0.142 -0.057 ----- 0.410 RESID 300 (L): 0.331 0.127 0.101 -1.815 -0.437 0.279 RESID 301 (E): 7.151 -0.385 0.524 1.939 -2.859 0.469 RESID 302 (H): 2.317 -0.019 -0.615 -2.697 -0.376 -0.306 DATA CS_STAT_INFO N RMS: 3.025 ppm Count: 84 Average Difference: -0.407 +/- 3.016 ppm DATA CS_STAT_INFO HA RMS: 0.267 ppm Count: 94 Average Difference: -0.003 +/- 0.269 ppm DATA CS_STAT_INFO C RMS: 1.049 ppm Count: 73 Average Difference: 0.139 +/- 1.047 ppm DATA CS_STAT_INFO CA RMS: 1.396 ppm Count: 90 Average Difference: 0.076 +/- 1.402 ppm DATA CS_STAT_INFO CB RMS: 1.162 ppm Count: 84 Average Difference: -0.187 +/- 1.154 ppm DATA CS_STAT_INFO HN RMS: 0.435 ppm Count: 85 Average Difference: -0.155 +/- 0.409 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 213 (I): N 123.936 123.936 121.741 2.195 RESID 213 (I): HA 4.174 4.174 4.141 0.033 RESID 213 (I): C 175.933 175.933 176.370 -0.437 RESID 213 (I): CA 60.955 60.955 61.607 -0.652 RESID 213 (I): CB 38.605 38.605 38.190 0.415 RESID 213 (I): H 8.501 8.501 8.638 -0.137 RESID 214 (R): N 126.456 126.456 121.203 5.253 RESID 214 (R): HA 4.421 4.421 3.948 0.473 RESID 214 (R): C 175.884 175.884 175.150 0.734 RESID 214 (R): CA 55.888 55.888 56.329 -0.441 RESID 214 (R): CB 30.889 30.889 29.364 1.525 RESID 214 (R): H 8.578 8.578 8.106 0.472 RESID 215 (R): N 123.448 123.448 123.406 0.042 RESID 215 (R): HA 4.314 4.314 4.203 0.111 RESID 215 (R): C 175.825 175.825 174.559 1.266 RESID 215 (R): CA 55.983 55.983 56.033 -0.050 RESID 215 (R): CB 30.933 30.933 31.273 -0.339 RESID 215 (R): H 8.566 8.566 8.468 0.098 RESID 216 (R): N 122.366 122.366 119.543 2.823 RESID 216 (R): HA 4.373 4.373 4.064 0.309 RESID 216 (R): C 175.759 175.759 175.202 0.557 RESID 216 (R): CA 55.992 55.992 55.739 0.253 RESID 216 (R): CB 30.981 30.981 30.709 0.272 RESID 216 (R): H 8.487 8.487 7.877 0.610 RESID 217 (Y): N 121.206 121.206 120.412 0.794 RESID 217 (Y): HA 4.625 4.625 4.589 0.036 RESID 217 (Y): C 175.276 175.276 174.902 0.374 RESID 217 (Y): CA 57.594 57.594 56.803 0.791 RESID 217 (Y): CB 39.016 39.016 38.009 1.007 RESID 217 (Y): H 8.400 8.400 8.482 -0.082 RESID 218 (N): N 120.537 120.537 125.821 -5.284 RESID 218 (N): HA 4.754 4.754 5.000 -0.246 RESID 218 (N): C 175.283 175.283 176.188 -0.905 RESID 218 (N): CA 52.790 52.790 52.824 -0.034 RESID 218 (N): CB 38.963 38.963 38.796 0.167 RESID 218 (N): H 8.596 8.596 8.741 -0.145 RESID 219 (M): N 121.169 121.169 122.439 -1.270 RESID 219 (M): HA 4.340 4.340 4.274 0.066 RESID 219 (M): C 176.606 176.606 177.102 -0.496 RESID 219 (M): CA 56.627 56.627 58.489 -1.862 RESID 219 (M): CB 32.148 32.148 31.592 0.556 RESID 219 (M): H 8.497 8.497 8.236 0.261 RESID 220 (A): N 122.833 122.833 123.084 -0.251 RESID 220 (A): HA 4.238 4.238 4.023 0.215 RESID 220 (A): C 178.397 178.397 179.243 -0.846 RESID 220 (A): CA 53.666 53.666 54.951 -1.285 RESID 220 (A): CB 18.820 18.820 18.058 0.762 RESID 220 (A): H 8.360 8.360 8.196 0.164 RESID 221 (D): N 118.716 118.716 119.579 -0.863 RESID 221 (D): HA 4.539 4.539 4.491 0.048 RESID 221 (D): C 177.103 177.103 178.179 -1.076 RESID 221 (D): CA 55.298 55.298 56.923 -1.625 RESID 221 (D): CB 40.841 40.841 40.938 -0.097 RESID 221 (D): H 8.148 8.148 7.719 0.429 RESID 222 (L): N 121.512 121.512 120.597 0.915 RESID 222 (L): HA 4.274 4.274 4.126 0.148 RESID 222 (L): C 178.323 178.323 179.229 -0.906 RESID 222 (L): CA 56.407 56.407 57.769 -1.362 RESID 222 (L): CB 41.914 41.914 41.158 0.756 RESID 222 (L): H 8.061 8.061 7.752 0.309 RESID 223 (L): N 120.847 120.847 119.959 0.888 RESID 223 (L): HA 4.289 4.289 3.873 0.416 RESID 223 (L): C 178.216 178.216 178.983 -0.767 RESID 223 (L): CA 56.268 56.268 58.205 -1.937 RESID 223 (L): CB 41.785 41.785 41.554 0.231 RESID 223 (L): H 8.125 8.125 8.464 -0.339 RESID 224 (M): N 119.639 119.639 119.247 0.392 RESID 224 (M): C 177.185 177.185 178.039 -0.854 RESID 224 (M): CA 56.521 56.521 59.332 -2.811 RESID 224 (M): CB 33.235 33.235 32.419 0.816 RESID 224 (M): H 8.120 8.120 8.190 -0.070 RESID 225 (E): N 121.352 121.352 119.899 1.453 RESID 225 (E): HA 4.258 4.258 3.990 0.268 RESID 225 (E): CA 57.389 57.389 59.709 -2.320 RESID 225 (E): CB 29.980 29.980 29.321 0.659 RESID 225 (E): H 8.439 8.439 8.481 -0.042 RESID 226 (K): N 121.603 121.603 119.514 2.089 RESID 226 (K): HA 4.339 4.339 4.170 0.169 RESID 226 (K): C 176.938 176.938 179.362 -2.424 RESID 226 (K): CA 57.020 57.020 58.620 -1.600 RESID 226 (K): CB 32.695 32.695 32.116 0.579 RESID 226 (K): H 8.296 8.296 7.998 0.298 RESID 227 (L): N 122.519 122.519 120.661 1.858 RESID 227 (L): HA 4.341 4.341 4.010 0.331 RESID 227 (L): C 178.318 178.318 178.778 -0.460 RESID 227 (L): CA 56.151 56.151 58.286 -2.135 RESID 227 (L): CB 42.171 42.171 41.257 0.914 RESID 227 (L): H 8.272 8.272 8.535 -0.263 RESID 228 (E): N 120.802 120.802 118.118 2.684 RESID 228 (E): HA 4.078 4.078 3.862 0.216 RESID 228 (E): C 178.315 178.315 178.685 -0.370 RESID 228 (E): CA 57.718 57.718 59.387 -1.669 RESID 228 (E): CB 30.110 30.110 28.862 1.248 RESID 228 (E): H 8.341 8.341 8.606 -0.265 RESID 229 (Q): N 120.935 120.935 120.444 0.491 RESID 229 (Q): HA 4.265 4.265 3.891 0.374 RESID 229 (Q): CA 57.280 57.280 59.410 -2.130 RESID 229 (Q): CB 29.470 29.470 28.630 0.840 RESID 229 (Q): H 8.516 8.516 8.019 0.497 RESID 230 (D): N 118.703 118.703 120.297 -1.594 RESID 230 (D): HA 4.606 4.606 4.427 0.179 RESID 230 (D): CA 55.923 55.923 57.377 -1.454 RESID 230 (D): H 8.194 8.194 7.806 0.388 RESID 231 (L): HA 4.318 4.318 3.924 0.394 RESID 231 (L): CA 58.827 58.827 57.983 0.844 RESID 231 (L): CB 42.389 42.389 41.959 0.430 RESID 231 (L): H 8.306 8.306 8.180 0.126 RESID 232 (V): N 117.552 117.552 118.609 -1.057 RESID 232 (V): HA 3.288 3.288 3.668 -0.380 RESID 232 (V): C 179.588 179.588 177.659 1.929 RESID 232 (V): CA 66.798 66.798 66.129 0.668 RESID 232 (V): CB 31.123 31.123 31.800 -0.678 RESID 232 (V): H 8.179 8.179 8.573 -0.394 RESID 233 (S): N 118.690 118.690 117.134 1.556 RESID 233 (S): HA 4.062 4.062 4.128 -0.066 RESID 233 (S): CA 57.294 57.294 62.506 -5.212 RESID 233 (S): CB 62.341 62.341 62.813 -0.472 RESID 233 (S): H 8.404 8.404 7.967 0.437 RESID 234 (R): N 121.871 121.871 121.302 0.569 RESID 234 (R): HA 4.305 4.305 4.139 0.166 RESID 234 (R): C 179.906 179.906 178.666 1.240 RESID 234 (R): CA 58.256 58.256 58.002 0.254 RESID 234 (R): CB 29.983 29.983 29.447 0.536 RESID 234 (R): H 8.311 8.311 8.085 0.226 RESID 235 (V): N 122.011 122.011 120.183 1.828 RESID 235 (V): HA 3.836 3.836 3.614 0.222 RESID 235 (V): C 178.328 178.328 177.926 0.402 RESID 235 (V): CA 67.740 67.740 66.753 0.987 RESID 235 (V): CB 31.402 31.402 31.337 0.065 RESID 235 (V): H 9.125 9.125 8.173 0.952 RESID 236 (T): N 117.768 117.768 116.844 0.924 RESID 236 (T): HA 3.885 3.885 3.884 0.001 RESID 236 (T): C 175.954 175.954 176.623 -0.669 RESID 236 (T): CA 67.753 67.753 67.526 0.227 RESID 236 (T): CB 68.266 68.266 68.543 -0.277 RESID 236 (T): H 8.283 8.283 8.385 -0.102 RESID 237 (E): N 121.497 121.497 121.626 -0.129 RESID 237 (E): HA 3.926 3.926 3.914 0.012 RESID 237 (E): C 178.530 178.530 178.937 -0.407 RESID 237 (E): CA 59.641 59.641 59.626 0.015 RESID 237 (E): CB 29.328 29.328 29.474 -0.147 RESID 237 (E): H 8.063 8.063 8.266 -0.203 RESID 238 (C): N 115.392 115.392 117.807 -2.415 RESID 238 (C): HA 3.668 3.668 4.120 -0.452 RESID 238 (C): C 176.940 176.940 177.378 -0.438 RESID 238 (C): CA 63.692 63.692 64.684 -0.992 RESID 238 (C): CB 25.734 25.734 27.203 -1.469 RESID 238 (C): H 7.445 7.445 8.565 -1.120 RESID 239 (L): N 120.825 120.825 118.269 2.556 RESID 239 (L): HA 4.031 4.031 4.211 -0.180 RESID 239 (L): C 177.743 177.743 179.356 -1.613 RESID 239 (L): CA 58.748 58.748 57.561 1.187 RESID 239 (L): CB 41.639 41.639 41.322 0.317 RESID 239 (L): H 8.436 8.436 8.167 0.269 RESID 240 (T): N 103.045 103.045 112.012 -8.967 RESID 240 (T): HA 4.392 4.392 4.540 -0.148 RESID 240 (T): C 176.271 176.271 175.097 1.174 RESID 240 (T): CA 63.086 63.086 62.321 0.765 RESID 240 (T): CB 68.947 68.947 68.596 0.351 RESID 240 (T): H 8.104 8.104 7.895 0.209 RESID 241 (T): N 112.096 112.096 115.089 -2.993 RESID 241 (T): HA 4.280 4.280 4.155 0.125 RESID 241 (T): C 175.165 175.165 175.160 0.005 RESID 241 (T): CA 64.388 64.388 64.156 0.232 RESID 241 (T): CB 70.189 70.189 68.797 1.392 RESID 241 (T): H 7.548 7.548 7.373 0.175 RESID 242 (V): N 124.601 124.601 123.439 1.162 RESID 242 (V): HA 3.975 3.975 4.052 -0.077 RESID 242 (V): C 175.733 175.733 177.021 -1.288 RESID 242 (V): CA 62.642 62.642 62.664 -0.022 RESID 242 (V): CB 30.538 30.538 32.142 -1.604 RESID 242 (V): H 7.697 7.697 7.365 0.332 RESID 243 (K): N 128.545 128.545 125.331 3.214 RESID 243 (K): HA 4.035 4.035 4.147 -0.112 RESID 243 (K): C 177.865 177.865 176.389 1.476 RESID 243 (K): CA 58.658 58.658 58.529 0.129 RESID 243 (K): CB 32.251 32.251 31.997 0.254 RESID 243 (K): H 8.505 8.505 8.690 -0.185 RESID 244 (S): N 119.187 119.187 114.055 5.132 RESID 244 (S): HA 4.128 4.128 4.514 -0.386 RESID 244 (S): CA 61.614 61.614 59.148 2.466 RESID 244 (S): CB 63.744 63.744 64.010 -0.265 RESID 244 (S): H 8.803 8.803 7.793 1.010 RESID 245 (V): N 126.055 126.055 122.306 3.749 RESID 245 (V): HA 4.293 4.293 4.613 -0.320 RESID 245 (V): C 175.540 175.540 175.306 0.234 RESID 245 (V): CA 63.466 63.466 61.354 2.112 RESID 245 (V): CB 30.417 30.417 31.854 -1.437 RESID 245 (V): H 8.309 8.309 7.721 0.588 RESID 246 (N): N 126.742 126.742 127.292 -0.550 RESID 246 (N): HA 5.160 5.160 5.020 0.140 RESID 246 (N): C 177.384 177.384 176.179 1.205 RESID 246 (N): CA 51.109 51.109 51.506 -0.397 RESID 246 (N): CB 40.766 40.766 40.936 -0.170 RESID 246 (N): H 9.199 9.199 8.745 0.454 RESID 247 (K): N 118.492 118.492 121.124 -2.632 RESID 247 (K): HA 3.895 3.895 4.056 -0.161 RESID 247 (K): C 178.943 178.943 178.552 0.391 RESID 247 (K): CA 60.542 60.542 60.332 0.210 RESID 247 (K): CB 32.102 32.102 32.292 -0.190 RESID 247 (K): H 8.651 8.651 8.631 0.020 RESID 248 (T): N 119.277 119.277 112.068 7.209 RESID 248 (T): HA 4.039 4.039 4.291 -0.252 RESID 248 (T): CA 66.538 66.538 65.307 1.231 RESID 248 (T): CB 68.148 68.148 68.313 -0.165 RESID 248 (T): H 8.176 8.176 8.018 0.158 RESID 249 (D): N 124.062 124.062 121.141 2.921 RESID 249 (D): HA 4.353 4.353 4.380 -0.027 RESID 249 (D): C 178.531 178.531 178.221 0.310 RESID 249 (D): CA 57.049 57.049 57.749 -0.701 RESID 249 (D): CB 41.278 41.278 40.953 0.325 RESID 249 (D): H 8.638 8.638 8.119 0.519 RESID 250 (S): N 113.611 113.611 115.371 -1.760 RESID 250 (S): HA 3.980 3.980 4.071 -0.091 RESID 250 (S): CA 62.812 62.812 61.854 0.958 RESID 250 (S): CB 69.373 69.373 63.027 6.346 RESID 250 (S): H 8.257 8.257 8.406 -0.149 RESID 251 (Q): N 120.288 120.288 121.910 -1.622 RESID 251 (Q): HA 3.950 3.950 4.043 -0.093 RESID 251 (Q): C 178.815 178.815 177.825 0.990 RESID 251 (Q): CA 59.334 59.334 59.142 0.192 RESID 251 (Q): CB 27.866 27.866 28.352 -0.486 RESID 251 (Q): H 7.813 7.813 8.450 -0.637 RESID 252 (T): N 117.484 117.484 116.805 0.679 RESID 252 (T): HA 4.030 4.030 3.991 0.039 RESID 252 (T): CA 66.031 66.031 65.929 0.102 RESID 252 (T): CB 68.304 68.304 68.594 -0.290 RESID 252 (T): H 8.338 8.338 7.536 0.802 RESID 253 (L): N 125.619 125.619 121.728 3.891 RESID 253 (L): HA 4.115 4.115 4.038 0.077 RESID 253 (L): C 178.697 178.697 178.443 0.254 RESID 253 (L): CA 58.994 58.994 57.910 1.083 RESID 253 (L): CB 42.185 42.185 41.394 0.791 RESID 253 (L): H 8.713 8.713 7.596 1.117 RESID 254 (L): N 118.472 118.472 119.051 -0.579 RESID 254 (L): HA 4.304 4.304 4.011 0.293 RESID 254 (L): CA 57.430 57.430 57.908 -0.478 RESID 254 (L): CB 41.043 41.043 41.846 -0.803 RESID 254 (L): H 8.357 8.357 7.733 0.624 RESID 255 (T): N 111.266 111.266 111.366 -0.100 RESID 255 (T): HA 4.181 4.181 4.090 0.091 RESID 255 (T): C 175.525 175.525 175.854 -0.329 RESID 255 (T): CA 64.715 64.715 65.156 -0.441 RESID 255 (T): CB 68.863 68.863 68.761 0.102 RESID 255 (T): H 7.962 7.962 7.602 0.360 RESID 256 (T): N 117.728 117.728 114.447 3.281 RESID 256 (T): HA 3.929 3.929 4.064 -0.135 RESID 256 (T): C 174.296 174.296 175.244 -0.948 RESID 256 (T): CA 66.052 66.052 64.704 1.348 RESID 256 (T): CB 69.328 69.328 68.986 0.342 RESID 256 (T): H 7.800 7.800 7.442 0.358 RESID 257 (F): N 118.198 118.198 116.909 1.289 RESID 257 (F): HA 4.626 4.626 4.819 -0.193 RESID 257 (F): CA 59.201 59.201 56.757 2.444 RESID 257 (F): CB 40.514 40.514 40.260 0.254 RESID 257 (F): H 8.217 8.217 7.816 0.401 RESID 258 (G): N 107.174 107.174 108.763 -1.589 RESID 258 (G): C 172.689 172.689 173.941 -1.252 RESID 258 (G): CA 47.182 47.182 46.220 0.962 RESID 258 (G): H 8.279 8.279 7.908 0.371 RESID 259 (S): N 110.957 110.957 112.457 -1.500 RESID 259 (S): HA 4.604 4.604 4.717 -0.113 RESID 259 (S): C 174.484 174.484 174.043 0.441 RESID 259 (S): CA 55.946 55.946 56.397 -0.451 RESID 259 (S): CB 66.156 66.156 65.400 0.756 RESID 259 (S): H 7.560 7.560 7.601 -0.041 RESID 260 (L): N 124.466 124.466 125.104 -0.638 RESID 260 (L): HA 4.164 4.164 4.411 -0.247 RESID 260 (L): CA 57.763 57.763 57.118 0.645 RESID 260 (L): CB 40.402 40.402 42.491 -2.089 RESID 260 (L): H 10.469 10.469 8.676 1.793 RESID 261 (E): N 118.605 118.605 118.445 0.160 RESID 261 (E): HA 3.449 3.449 3.881 -0.432 RESID 261 (E): C 177.548 177.548 178.598 -1.050 RESID 261 (E): CA 60.038 60.038 59.378 0.660 RESID 261 (E): CB 29.792 29.792 28.520 1.272 RESID 261 (E): H 8.022 8.022 8.567 -0.545 RESID 262 (Q): N 117.616 117.616 117.425 0.191 RESID 262 (Q): HA 4.102 4.102 4.029 0.073 RESID 262 (Q): C 178.041 178.041 178.000 0.041 RESID 262 (Q): CA 58.323 58.323 57.761 0.562 RESID 262 (Q): CB 29.370 29.370 28.157 1.213 RESID 262 (Q): H 7.821 7.821 8.409 -0.588 RESID 263 (L): N 122.354 122.354 119.641 2.713 RESID 263 (L): HA 3.234 3.234 3.992 -0.758 RESID 263 (L): C 177.994 177.994 178.034 -0.040 RESID 263 (L): CA 58.293 58.293 57.422 0.871 RESID 263 (L): CB 42.457 42.457 42.526 -0.069 RESID 263 (L): H 7.695 7.695 7.651 0.044 RESID 264 (I): N 117.795 117.795 118.125 -0.330 RESID 264 (I): HA 3.325 3.325 3.919 -0.594 RESID 264 (I): CA 64.763 64.763 62.398 2.365 RESID 264 (I): CB 38.056 38.056 38.371 -0.315 RESID 264 (I): H 8.336 8.336 7.991 0.345 RESID 265 (A): N 117.638 117.638 121.028 -3.390 RESID 265 (A): HA 4.237 4.237 4.229 0.008 RESID 265 (A): C 177.359 177.359 177.088 0.271 RESID 265 (A): CA 52.409 52.409 53.164 -0.755 RESID 265 (A): CB 19.047 19.047 19.059 -0.012 RESID 265 (A): H 7.208 7.208 7.758 -0.550 RESID 266 (A): N 122.167 122.167 119.730 2.437 RESID 266 (A): HA 4.370 4.370 4.208 0.162 RESID 266 (A): C 177.988 177.988 176.690 1.298 RESID 266 (A): CA 52.459 52.459 51.642 0.817 RESID 266 (A): CB 19.779 19.779 19.297 0.482 RESID 266 (A): H 7.123 7.123 7.180 -0.057 RESID 267 (S): N 118.003 118.003 117.695 0.308 RESID 267 (S): HA 4.584 4.584 4.951 -0.367 RESID 267 (S): CA 56.929 56.929 56.693 0.236 RESID 267 (S): CB 65.366 65.366 65.191 0.175 RESID 267 (S): H 9.146 9.146 8.969 0.177 RESID 268 (R): N 121.004 121.004 121.784 -0.780 RESID 268 (R): HA 3.498 3.498 3.946 -0.448 RESID 268 (R): C 178.710 178.710 178.241 0.469 RESID 268 (R): CA 60.221 60.221 60.211 0.010 RESID 268 (R): CB 29.435 29.435 29.652 -0.217 RESID 268 (R): H 8.466 8.466 8.586 -0.120 RESID 269 (E): N 117.760 117.760 117.567 0.193 RESID 269 (E): HA 3.887 3.887 4.088 -0.201 RESID 269 (E): C 178.429 178.429 178.503 -0.074 RESID 269 (E): CA 59.913 59.913 59.205 0.708 RESID 269 (E): CB 28.920 28.920 28.449 0.471 RESID 269 (E): H 8.391 8.391 8.855 -0.464 RESID 270 (D): N 119.993 119.993 121.268 -1.275 RESID 270 (D): HA 4.435 4.435 4.624 -0.189 RESID 270 (D): C 180.203 180.203 179.049 1.154 RESID 270 (D): CA 56.936 56.936 57.048 -0.112 RESID 270 (D): CB 40.768 40.768 41.002 -0.234 RESID 270 (D): H 8.030 8.030 7.774 0.256 RESID 271 (L): N 119.376 119.376 119.860 -0.484 RESID 271 (L): HA 4.188 4.188 4.493 -0.305 RESID 271 (L): C 178.277 178.277 178.281 -0.004 RESID 271 (L): CA 58.252 58.252 57.365 0.887 RESID 271 (L): CB 42.541 42.541 42.143 0.398 RESID 271 (L): H 8.100 8.100 8.412 -0.312 RESID 272 (A): N 117.966 117.966 119.269 -1.303 RESID 272 (A): HA 3.861 3.861 4.331 -0.470 RESID 272 (A): C 178.564 178.564 178.794 -0.230 RESID 272 (A): CA 53.953 53.953 53.443 0.510 RESID 272 (A): CB 17.955 17.955 19.392 -1.437 RESID 272 (A): H 7.845 7.845 7.786 0.059 RESID 273 (L): N 117.170 117.170 119.069 -1.899 RESID 273 (L): HA 4.276 4.276 4.271 0.005 RESID 273 (L): C 177.959 177.959 176.487 1.472 RESID 273 (L): CA 54.983 54.983 56.028 -1.044 RESID 273 (L): CB 42.333 42.333 42.493 -0.160 RESID 273 (L): H 7.423 7.423 7.482 -0.059 RESID 274 (C): N 122.698 122.698 119.328 3.370 RESID 274 (C): HA 4.543 4.543 4.162 0.381 RESID 274 (C): C 173.427 173.427 173.287 0.140 RESID 274 (C): CA 58.375 58.375 58.976 -0.601 RESID 274 (C): CB 26.976 26.976 26.506 0.470 RESID 274 (C): H 7.713 7.713 7.713 -0.000 RESID 275 (P): HA 4.273 4.273 4.260 0.013 RESID 275 (P): C 177.271 177.271 177.355 -0.084 RESID 275 (P): CA 64.514 64.514 63.821 0.693 RESID 275 (P): CB 31.767 31.767 31.282 0.485 RESID 276 (G): N 111.211 111.211 112.211 -1.000 RESID 276 (G): C 174.184 174.184 174.447 -0.263 RESID 276 (G): CA 45.670 45.670 46.361 -0.691 RESID 276 (G): H 8.757 8.757 8.770 -0.013 RESID 277 (L): N 123.822 123.822 120.296 3.526 RESID 277 (L): HA 4.392 4.392 4.556 -0.164 RESID 277 (L): C 177.650 177.650 175.913 1.737 RESID 277 (L): CA 56.240 56.240 55.403 0.837 RESID 277 (L): CB 42.026 42.026 43.627 -1.601 RESID 277 (L): H 7.757 7.757 7.417 0.340 RESID 278 (G): N 107.079 107.079 104.325 2.754 RESID 278 (G): C 172.133 172.133 172.218 -0.085 RESID 278 (G): CA 44.655 44.655 45.097 -0.442 RESID 278 (G): H 8.349 8.349 7.896 0.453 RESID 279 (P): HA 4.234 4.234 4.437 -0.203 RESID 279 (P): CA 65.293 65.293 64.151 1.142 RESID 279 (P): CB 31.886 31.886 32.594 -0.708 RESID 280 (Q): HA 4.248 4.248 4.127 0.121 RESID 280 (Q): CA 59.258 59.258 59.017 0.241 RESID 280 (Q): CB 28.178 28.178 27.828 0.350 RESID 281 (K): N 120.656 120.656 119.901 0.755 RESID 281 (K): HA 3.844 3.844 4.072 -0.228 RESID 281 (K): C 178.247 178.247 178.622 -0.375 RESID 281 (K): CA 60.208 60.208 59.528 0.680 RESID 281 (K): CB 33.451 33.451 31.274 2.177 RESID 281 (K): H 8.643 8.643 8.031 0.612 RESID 282 (A): N 117.707 117.707 122.201 -4.494 RESID 282 (A): HA 3.869 3.869 3.977 -0.108 RESID 282 (A): C 178.746 178.746 179.443 -0.697 RESID 282 (A): CA 55.582 55.582 55.421 0.161 RESID 282 (A): CB 18.835 18.835 18.310 0.525 RESID 282 (A): H 7.757 7.757 7.779 -0.022 RESID 283 (R): N 116.840 116.840 118.022 -1.182 RESID 283 (R): HA 3.882 3.882 4.115 -0.233 RESID 283 (R): C 177.481 177.481 179.276 -1.795 RESID 283 (R): CA 59.800 59.800 58.430 1.370 RESID 283 (R): CB 29.546 29.546 29.525 0.021 RESID 283 (R): H 7.676 7.676 7.605 0.071 RESID 284 (R): N 117.269 117.269 119.668 -2.399 RESID 284 (R): HA 4.189 4.189 4.201 -0.012 RESID 284 (R): C 179.412 179.412 178.883 0.529 RESID 284 (R): CA 59.349 59.349 58.106 1.243 RESID 284 (R): CB 30.477 30.477 29.586 0.891 RESID 284 (R): H 7.763 7.763 8.076 -0.313 RESID 285 (L): N 119.222 119.222 120.793 -1.571 RESID 285 (L): HA 4.169 4.169 3.987 0.182 RESID 285 (L): C 176.666 176.666 179.021 -2.355 RESID 285 (L): CA 57.716 57.716 58.361 -0.645 RESID 285 (L): CB 42.185 42.185 41.871 0.314 RESID 285 (L): H 8.380 8.380 8.685 -0.305 RESID 286 (F): N 118.854 118.854 119.340 -0.486 RESID 286 (F): HA 3.850 3.850 4.198 -0.348 RESID 286 (F): C 179.210 179.210 177.422 1.788 RESID 286 (F): CA 63.079 63.079 61.381 1.698 RESID 286 (F): CB 39.430 39.430 39.304 0.126 RESID 286 (F): H 8.647 8.647 8.248 0.399 RESID 287 (D): N 119.341 119.341 119.481 -0.140 RESID 287 (D): HA 4.611 4.611 4.369 0.242 RESID 287 (D): C 178.829 178.829 178.149 0.680 RESID 287 (D): CA 57.648 57.648 57.861 -0.214 RESID 287 (D): CB 39.437 39.437 41.103 -1.666 RESID 287 (D): H 8.803 8.803 7.852 0.951 RESID 288 (V): N 121.334 121.334 116.189 5.145 RESID 288 (V): HA 3.596 3.596 3.847 -0.251 RESID 288 (V): C 175.922 175.922 177.520 -1.598 RESID 288 (V): CA 67.133 67.133 65.516 1.617 RESID 288 (V): CB 30.952 30.952 31.731 -0.779 RESID 288 (V): H 7.898 7.898 7.939 -0.041 RESID 289 (L): N 113.845 113.845 116.621 -2.776 RESID 289 (L): HA 3.580 3.580 3.985 -0.405 RESID 289 (L): C 175.067 175.067 177.423 -2.356 RESID 289 (L): CA 55.429 55.429 56.300 -0.871 RESID 289 (L): CB 41.670 41.670 41.891 -0.221 RESID 289 (L): H 7.133 7.133 7.668 -0.535 RESID 290 (H): N 110.324 110.324 113.454 -3.130 RESID 290 (H): HA 4.445 4.445 4.545 -0.100 RESID 290 (H): C 175.218 175.218 174.831 0.387 RESID 290 (H): CA 56.054 56.054 55.246 0.808 RESID 290 (H): CB 30.283 30.283 30.858 -0.575 RESID 290 (H): H 7.344 7.344 7.465 -0.121 RESID 291 (E): N 126.466 126.466 121.231 5.235 RESID 291 (E): HA 4.442 4.442 4.677 -0.235 RESID 291 (E): C 172.740 172.740 174.835 -2.095 RESID 291 (E): CA 55.506 55.506 52.936 2.570 RESID 291 (E): CB 29.627 29.627 30.393 -0.766 RESID 291 (E): H 8.896 8.896 7.727 1.169 RESID 292 (P): HA 4.709 4.709 4.188 0.521 RESID 292 (P): CA 61.807 61.807 62.264 -0.457 RESID 292 (P): CB 31.722 31.722 32.311 -0.589 RESID 293 (F): N 117.379 117.379 120.490 -3.111 RESID 293 (F): HA 4.544 4.544 4.367 0.177 RESID 293 (F): C 177.464 177.464 176.450 1.014 RESID 293 (F): CA 61.451 61.451 59.924 1.527 RESID 293 (F): CB 40.333 40.333 38.569 1.764 RESID 293 (F): H 7.937 7.937 8.246 -0.309 RESID 294 (L): N 116.675 116.675 117.636 -0.961 RESID 294 (L): HA 4.732 4.732 4.433 0.299 RESID 294 (L): C 176.724 176.724 177.939 -1.215 RESID 294 (L): CA 54.095 54.095 54.542 -0.447 RESID 294 (L): CB 42.219 42.219 41.343 0.876 RESID 294 (L): H 8.218 8.218 7.755 0.463 RESID 295 (K): N 121.803 121.803 116.515 5.288 RESID 295 (K): HA 4.162 4.162 3.956 0.206 RESID 295 (K): C 176.701 176.701 175.319 1.382 RESID 295 (K): CA 57.369 57.369 58.608 -1.240 RESID 295 (K): CB 33.199 33.199 31.313 1.886 RESID 295 (K): H 8.133 8.133 7.921 0.212 RESID 296 (V): N 122.162 122.162 122.363 -0.201 RESID 296 (V): HA 4.446 4.446 4.381 0.065 RESID 296 (V): C 174.315 174.315 173.904 0.411 RESID 296 (V): CA 59.430 59.430 59.184 0.247 RESID 296 (V): CB 32.830 32.830 32.919 -0.089 RESID 296 (V): H 8.307 8.307 7.701 0.606 RESID 297 (P): HA 4.433 4.433 4.549 -0.116 RESID 297 (P): C 177.516 177.516 177.219 0.297 RESID 297 (P): CA 63.390 63.390 62.644 0.746 RESID 297 (P): CB 32.062 32.062 32.256 -0.194 RESID 298 (G): N 109.482 109.482 111.441 -1.959 RESID 298 (G): C 174.776 174.776 174.221 0.555 RESID 298 (G): CA 45.311 45.311 44.970 0.341 RESID 298 (G): H 8.595 8.595 8.762 -0.167 RESID 299 (G): N 108.802 108.802 108.942 -0.140 RESID 299 (G): C 174.255 174.255 173.573 0.682 RESID 299 (G): CA 45.324 45.324 45.438 -0.114 RESID 299 (G): H 8.432 8.432 8.210 0.222 RESID 300 (L): N 121.362 121.362 120.434 0.928 RESID 300 (L): HA 4.330 4.330 4.468 -0.138 RESID 300 (L): C 177.493 177.493 176.715 0.778 RESID 300 (L): CA 55.291 55.291 55.206 0.085 RESID 300 (L): CB 42.214 42.214 42.985 -0.771 RESID 300 (L): H 8.271 8.271 8.118 0.153 RESID 301 (E): N 121.269 121.269 117.641 3.628 RESID 301 (E): HA 4.210 4.210 4.409 -0.199 RESID 301 (E): C 176.203 176.203 177.071 -0.868 RESID 301 (E): CA 56.688 56.688 56.017 0.671 RESID 301 (E): CB 30.066 30.066 30.671 -0.605 RESID 301 (E): H 8.573 8.573 8.169 0.404 RESID 302 (H): N 119.889 119.889 120.527 -0.638 RESID 302 (H): HA 4.430 4.430 4.110 0.320 RESID 302 (H): C 174.887 174.887 175.758 -0.871 RESID 302 (H): CA 56.443 56.443 58.167 -1.724 RESID 302 (H): CB 30.291 30.291 28.800 1.490 RESID 302 (H): H 8.358 8.358 8.901 -0.543 N HA C CA CB H RESID 214 (R): 5.253 0.473 0.734 -0.441 1.525 0.472 RESID 215 (R): 0.042 0.111 1.266 -0.050 -0.339 0.098 RESID 216 (R): 2.823 0.309 0.557 0.253 0.272 0.610 RESID 217 (Y): 0.794 0.036 0.374 0.791 1.007 -0.082 RESID 218 (N): -5.284 -0.246 -0.905 -0.034 0.167 -0.145 RESID 219 (M): -1.270 0.066 -0.496 -1.862 0.556 0.261 RESID 220 (A): -0.251 0.215 -0.846 -1.285 0.762 0.164 RESID 221 (D): -0.863 0.048 -1.076 -1.625 -0.097 0.429 RESID 222 (L): 0.915 0.148 -0.906 -1.362 0.756 0.309 RESID 223 (L): 0.888 0.416 -0.767 -1.937 0.231 -0.339 RESID 224 (M): 0.392 ----- -0.854 -2.811 0.816 -0.070 RESID 225 (E): 1.453 0.268 ----- -2.320 0.659 -0.042 RESID 226 (K): 2.089 0.169 -2.424 -1.600 0.579 0.298 RESID 227 (L): 1.858 0.331 -0.460 -2.135 0.914 -0.263 RESID 228 (E): 2.684 0.216 -0.370 -1.669 1.248 -0.265 RESID 229 (Q): 0.491 0.374 ----- -2.130 0.840 0.497 RESID 230 (D): -1.594 0.179 ----- -1.454 ----- 0.388 RESID 231 (L): ----- 0.394 ----- 0.844 0.430 0.126 RESID 232 (V): -1.057 -0.380 1.929 0.668 -0.678 -0.394 RESID 233 (S): 1.556 -0.066 ----- -5.212 -0.472 0.437 RESID 234 (R): 0.569 0.166 1.240 0.254 0.536 0.226 RESID 235 (V): 1.828 0.222 0.402 0.987 0.065 0.952 RESID 236 (T): 0.924 0.001 -0.669 0.227 -0.277 -0.102 RESID 237 (E): -0.129 0.012 -0.407 0.015 -0.147 -0.203 RESID 238 (C): -2.415 -0.452 -0.438 -0.992 -1.469 -1.120 RESID 239 (L): 2.556 -0.180 -1.613 1.187 0.317 0.269 RESID 240 (T): -8.967 -0.148 1.174 0.765 0.351 0.209 RESID 241 (T): -2.993 0.125 0.005 0.232 1.392 0.175 RESID 242 (V): 1.162 -0.077 -1.288 -0.022 -1.604 0.332 RESID 243 (K): 3.214 -0.112 1.476 0.129 0.254 -0.185 RESID 244 (S): 5.132 -0.386 ----- 2.466 -0.265 1.010 RESID 245 (V): 3.749 -0.320 0.234 2.112 -1.437 0.588 RESID 246 (N): -0.550 0.140 1.205 -0.397 -0.170 0.454 RESID 247 (K): -2.632 -0.161 0.391 0.210 -0.190 0.020 RESID 248 (T): 7.209 -0.252 ----- 1.231 -0.165 0.158 RESID 249 (D): 2.921 -0.027 0.310 -0.701 0.325 0.519 RESID 250 (S): -1.760 -0.091 ----- 0.958 6.346 -0.149 RESID 251 (Q): -1.622 -0.093 0.990 0.192 -0.486 -0.637 RESID 252 (T): 0.679 0.039 ----- 0.102 -0.290 0.802 RESID 253 (L): 3.891 0.077 0.254 1.083 0.791 1.117 RESID 254 (L): -0.579 0.293 ----- -0.478 -0.803 0.624 RESID 255 (T): -0.100 0.091 -0.329 -0.441 0.102 0.360 RESID 256 (T): 3.281 -0.135 -0.948 1.348 0.342 0.358 RESID 257 (F): 1.289 -0.193 ----- 2.444 0.254 0.401 RESID 258 (G): -1.589 ----- -1.252 0.962 ----- 0.371 RESID 259 (S): -1.500 -0.113 0.441 -0.451 0.756 -0.041 RESID 260 (L): -0.638 -0.247 ----- 0.645 -2.089 1.793 RESID 261 (E): 0.160 -0.432 -1.050 0.660 1.272 -0.545 RESID 262 (Q): 0.191 0.073 0.041 0.562 1.213 -0.588 RESID 263 (L): 2.713 -0.758 -0.040 0.871 -0.069 0.044 RESID 264 (I): -0.330 -0.594 ----- 2.365 -0.315 0.345 RESID 265 (A): -3.390 0.008 0.271 -0.755 -0.012 -0.550 RESID 266 (A): 2.437 0.162 1.298 0.817 0.482 -0.057 RESID 267 (S): 0.308 -0.367 ----- 0.236 0.175 0.177 RESID 268 (R): -0.780 -0.448 0.469 0.010 -0.217 -0.120 RESID 269 (E): 0.193 -0.201 -0.074 0.708 0.471 -0.464 RESID 270 (D): -1.275 -0.189 1.154 -0.112 -0.234 0.256 RESID 271 (L): -0.484 -0.305 -0.004 0.887 0.398 -0.312 RESID 272 (A): -1.303 -0.470 -0.230 0.510 -1.437 0.059 RESID 273 (L): -1.899 0.005 1.472 -1.044 -0.160 -0.059 RESID 274 (C): 3.370 0.381 0.140 -0.601 0.470 -0.000 RESID 275 (P): ----- 0.013 -0.084 0.693 0.485 ----- RESID 276 (G): -1.000 ----- -0.263 -0.691 ----- -0.013 RESID 277 (L): 3.526 -0.164 1.737 0.837 -1.601 0.340 RESID 278 (G): 2.754 ----- -0.085 -0.442 ----- 0.453 RESID 279 (P): ----- -0.203 ----- 1.142 -0.708 ----- RESID 280 (Q): ----- 0.121 ----- 0.241 0.350 ----- RESID 281 (K): 0.755 -0.228 -0.375 0.680 2.177 0.612 RESID 282 (A): -4.494 -0.108 -0.697 0.161 0.525 -0.022 RESID 283 (R): -1.182 -0.233 -1.795 1.370 0.021 0.071 RESID 284 (R): -2.399 -0.012 0.529 1.243 0.891 -0.313 RESID 285 (L): -1.571 0.182 -2.355 -0.645 0.314 -0.305 RESID 286 (F): -0.486 -0.348 1.788 1.698 0.126 0.399 RESID 287 (D): -0.140 0.242 0.680 -0.214 -1.666 0.951 RESID 288 (V): 5.145 -0.251 -1.598 1.617 -0.779 -0.041 RESID 289 (L): -2.776 -0.405 -2.356 -0.871 -0.221 -0.535 RESID 290 (H): -3.130 -0.100 0.387 0.808 -0.575 -0.121 RESID 291 (E): 5.235 -0.235 -2.095 2.570 -0.766 1.169 RESID 292 (P): ----- 0.521 ----- -0.457 -0.589 ----- RESID 293 (F): -3.111 0.177 1.014 1.527 1.764 -0.309 RESID 294 (L): -0.961 0.299 -1.215 -0.447 0.876 0.463 RESID 295 (K): 5.288 0.206 1.382 -1.240 1.886 0.212 RESID 296 (V): -0.201 0.065 0.411 0.247 -0.089 0.606 RESID 297 (P): ----- -0.116 0.297 0.746 -0.194 ----- RESID 298 (G): -1.959 ----- 0.555 0.341 ----- -0.167 RESID 299 (G): -0.140 ----- 0.682 -0.114 ----- 0.222 RESID 300 (L): 0.928 -0.138 0.778 0.085 -0.771 0.153 RESID 301 (E): 3.628 -0.199 -0.868 0.671 -0.605 0.404 RESID 302 (H): -0.638 0.320 -0.871 -1.724 1.490 -0.543 DATA CS_STAT_INFO N RMS: 2.641 ppm Count: 84 Average Difference: -0.346 +/- 2.634 ppm DATA CS_STAT_INFO HA RMS: 0.266 ppm Count: 94 Average Difference: -0.001 +/- 0.267 ppm DATA CS_STAT_INFO C RMS: 1.027 ppm Count: 73 Average Difference: 0.061 +/- 1.032 ppm DATA CS_STAT_INFO CA RMS: 1.259 ppm Count: 90 Average Difference: -0.033 +/- 1.265 ppm DATA CS_STAT_INFO CB RMS: 1.082 ppm Count: 84 Average Difference: -0.195 +/- 1.070 ppm DATA CS_STAT_INFO HN RMS: 0.478 ppm Count: 85 Average Difference: -0.147 +/- 0.458 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 213 (I): N 123.936 123.936 119.638 4.298 RESID 213 (I): HA 4.174 4.174 4.277 -0.103 RESID 213 (I): C 175.933 175.933 176.065 -0.132 RESID 213 (I): CA 60.955 60.955 61.656 -0.701 RESID 213 (I): CB 38.605 38.605 37.744 0.861 RESID 213 (I): H 8.501 8.501 8.076 0.425 RESID 214 (R): N 126.456 126.456 121.300 5.156 RESID 214 (R): HA 4.421 4.421 4.107 0.314 RESID 214 (R): C 175.884 175.884 176.273 -0.389 RESID 214 (R): CA 55.888 55.888 56.961 -1.073 RESID 214 (R): CB 30.889 30.889 30.181 0.708 RESID 214 (R): H 8.578 8.578 7.924 0.654 RESID 215 (R): N 123.448 123.448 117.963 5.485 RESID 215 (R): HA 4.314 4.314 4.049 0.265 RESID 215 (R): C 175.825 175.825 175.107 0.718 RESID 215 (R): CA 55.983 55.983 56.810 -0.827 RESID 215 (R): CB 30.933 30.933 29.267 1.666 RESID 215 (R): H 8.566 8.566 7.535 1.031 RESID 216 (R): N 122.366 122.366 124.925 -2.559 RESID 216 (R): HA 4.373 4.373 4.568 -0.195 RESID 216 (R): C 175.759 175.759 174.893 0.866 RESID 216 (R): CA 55.992 55.992 55.008 0.985 RESID 216 (R): CB 30.981 30.981 30.494 0.487 RESID 216 (R): H 8.487 8.487 8.372 0.115 RESID 217 (Y): N 121.206 121.206 122.784 -1.578 RESID 217 (Y): HA 4.625 4.625 4.550 0.075 RESID 217 (Y): C 175.276 175.276 175.133 0.143 RESID 217 (Y): CA 57.594 57.594 59.071 -1.477 RESID 217 (Y): CB 39.016 39.016 37.118 1.898 RESID 217 (Y): H 8.400 8.400 8.543 -0.143 RESID 218 (N): N 120.537 120.537 124.506 -3.969 RESID 218 (N): HA 4.754 4.754 4.742 0.012 RESID 218 (N): C 175.283 175.283 176.158 -0.875 RESID 218 (N): CA 52.790 52.790 53.558 -0.768 RESID 218 (N): CB 38.963 38.963 39.216 -0.253 RESID 218 (N): H 8.596 8.596 7.987 0.609 RESID 219 (M): N 121.169 121.169 120.215 0.954 RESID 219 (M): HA 4.340 4.340 4.749 -0.409 RESID 219 (M): C 176.606 176.606 177.238 -0.632 RESID 219 (M): CA 56.627 56.627 56.734 -0.107 RESID 219 (M): CB 32.148 32.148 31.325 0.823 RESID 219 (M): H 8.497 8.497 8.245 0.252 RESID 220 (A): N 122.833 122.833 124.565 -1.732 RESID 220 (A): HA 4.238 4.238 3.880 0.358 RESID 220 (A): C 178.397 178.397 179.062 -0.665 RESID 220 (A): CA 53.666 53.666 55.661 -1.995 RESID 220 (A): CB 18.820 18.820 17.820 1.000 RESID 220 (A): H 8.360 8.360 8.297 0.063 RESID 221 (D): N 118.716 118.716 119.304 -0.588 RESID 221 (D): HA 4.539 4.539 4.430 0.109 RESID 221 (D): C 177.103 177.103 178.516 -1.413 RESID 221 (D): CA 55.298 55.298 57.909 -2.611 RESID 221 (D): CB 40.841 40.841 40.506 0.335 RESID 221 (D): H 8.148 8.148 7.906 0.242 RESID 222 (L): N 121.512 121.512 120.010 1.502 RESID 222 (L): HA 4.274 4.274 4.110 0.164 RESID 222 (L): C 178.323 178.323 179.010 -0.687 RESID 222 (L): CA 56.407 56.407 57.634 -1.227 RESID 222 (L): CB 41.914 41.914 41.190 0.724 RESID 222 (L): H 8.061 8.061 7.528 0.533 RESID 223 (L): N 120.847 120.847 119.638 1.209 RESID 223 (L): HA 4.289 4.289 3.868 0.421 RESID 223 (L): C 178.216 178.216 179.519 -1.303 RESID 223 (L): CA 56.268 56.268 58.068 -1.800 RESID 223 (L): CB 41.785 41.785 41.481 0.304 RESID 223 (L): H 8.125 8.125 8.592 -0.467 RESID 224 (M): N 119.639 119.639 117.338 2.301 RESID 224 (M): C 177.185 177.185 178.634 -1.449 RESID 224 (M): CA 56.521 56.521 57.343 -0.822 RESID 224 (M): CB 33.235 33.235 31.113 2.122 RESID 224 (M): H 8.120 8.120 8.208 -0.088 RESID 225 (E): N 121.352 121.352 120.562 0.790 RESID 225 (E): HA 4.258 4.258 3.961 0.297 RESID 225 (E): CA 57.389 57.389 59.897 -2.508 RESID 225 (E): CB 29.980 29.980 29.623 0.357 RESID 225 (E): H 8.439 8.439 8.569 -0.130 RESID 226 (K): N 121.603 121.603 118.212 3.391 RESID 226 (K): HA 4.339 4.339 4.201 0.138 RESID 226 (K): C 176.938 176.938 179.123 -2.185 RESID 226 (K): CA 57.020 57.020 57.386 -0.366 RESID 226 (K): CB 32.695 32.695 32.049 0.646 RESID 226 (K): H 8.296 8.296 8.093 0.203 RESID 227 (L): N 122.519 122.519 121.964 0.555 RESID 227 (L): HA 4.341 4.341 3.990 0.351 RESID 227 (L): C 178.318 178.318 178.077 0.241 RESID 227 (L): CA 56.151 56.151 58.093 -1.942 RESID 227 (L): CB 42.171 42.171 41.837 0.335 RESID 227 (L): H 8.272 8.272 8.178 0.094 RESID 228 (E): N 120.802 120.802 117.935 2.867 RESID 228 (E): HA 4.078 4.078 3.856 0.222 RESID 228 (E): C 178.315 178.315 178.648 -0.333 RESID 228 (E): CA 57.718 57.718 59.313 -1.595 RESID 228 (E): CB 30.110 30.110 28.800 1.310 RESID 228 (E): H 8.341 8.341 8.728 -0.387 RESID 229 (Q): N 120.935 120.935 120.802 0.133 RESID 229 (Q): HA 4.265 4.265 3.920 0.345 RESID 229 (Q): CA 57.280 57.280 59.237 -1.957 RESID 229 (Q): CB 29.470 29.470 28.696 0.774 RESID 229 (Q): H 8.516 8.516 7.749 0.767 RESID 230 (D): N 118.703 118.703 120.215 -1.512 RESID 230 (D): HA 4.606 4.606 4.407 0.199 RESID 230 (D): CA 55.923 55.923 57.303 -1.380 RESID 230 (D): H 8.194 8.194 7.794 0.400 RESID 231 (L): HA 4.318 4.318 3.954 0.364 RESID 231 (L): CA 58.827 58.827 58.088 0.739 RESID 231 (L): CB 42.389 42.389 41.847 0.542 RESID 231 (L): H 8.306 8.306 8.039 0.267 RESID 232 (V): N 117.552 117.552 118.887 -1.335 RESID 232 (V): HA 3.288 3.288 3.667 -0.379 RESID 232 (V): C 179.588 179.588 177.933 1.655 RESID 232 (V): CA 66.798 66.798 66.237 0.560 RESID 232 (V): CB 31.123 31.123 31.282 -0.159 RESID 232 (V): H 8.179 8.179 8.435 -0.256 RESID 233 (S): N 118.690 118.690 117.012 1.678 RESID 233 (S): HA 4.062 4.062 4.162 -0.100 RESID 233 (S): CA 57.294 57.294 62.321 -5.027 RESID 233 (S): CB 62.341 62.341 62.914 -0.574 RESID 233 (S): H 8.404 8.404 7.967 0.437 RESID 234 (R): N 121.871 121.871 121.183 0.688 RESID 234 (R): HA 4.305 4.305 4.066 0.239 RESID 234 (R): C 179.906 179.906 178.734 1.172 RESID 234 (R): CA 58.256 58.256 58.240 0.016 RESID 234 (R): CB 29.983 29.983 29.363 0.620 RESID 234 (R): H 8.311 8.311 8.403 -0.092 RESID 235 (V): N 122.011 122.011 120.041 1.970 RESID 235 (V): HA 3.836 3.836 3.756 0.080 RESID 235 (V): C 178.328 178.328 177.764 0.564 RESID 235 (V): CA 67.740 67.740 66.593 1.147 RESID 235 (V): CB 31.402 31.402 31.177 0.225 RESID 235 (V): H 9.125 9.125 8.156 0.969 RESID 236 (T): N 117.768 117.768 117.785 -0.017 RESID 236 (T): HA 3.885 3.885 4.019 -0.134 RESID 236 (T): C 175.954 175.954 177.614 -1.660 RESID 236 (T): CA 67.753 67.753 66.615 1.138 RESID 236 (T): CB 68.266 68.266 68.669 -0.403 RESID 236 (T): H 8.283 8.283 8.358 -0.075 RESID 237 (E): N 121.497 121.497 122.528 -1.031 RESID 237 (E): HA 3.926 3.926 4.016 -0.090 RESID 237 (E): C 178.530 178.530 178.758 -0.228 RESID 237 (E): CA 59.641 59.641 59.689 -0.048 RESID 237 (E): CB 29.328 29.328 29.247 0.081 RESID 237 (E): H 8.063 8.063 8.433 -0.370 RESID 238 (C): N 115.392 115.392 117.795 -2.403 RESID 238 (C): HA 3.668 3.668 4.125 -0.457 RESID 238 (C): C 176.940 176.940 177.240 -0.300 RESID 238 (C): CA 63.692 63.692 64.189 -0.497 RESID 238 (C): CB 25.734 25.734 27.153 -1.419 RESID 238 (C): H 7.445 7.445 8.056 -0.611 RESID 239 (L): N 120.825 120.825 118.055 2.770 RESID 239 (L): HA 4.031 4.031 4.215 -0.184 RESID 239 (L): C 177.743 177.743 179.275 -1.532 RESID 239 (L): CA 58.748 58.748 57.174 1.574 RESID 239 (L): CB 41.639 41.639 41.134 0.505 RESID 239 (L): H 8.436 8.436 8.059 0.377 RESID 240 (T): N 103.045 103.045 113.154 -10.109 RESID 240 (T): HA 4.392 4.392 4.504 -0.112 RESID 240 (T): C 176.271 176.271 175.454 0.817 RESID 240 (T): CA 63.086 63.086 62.724 0.362 RESID 240 (T): CB 68.947 68.947 68.655 0.292 RESID 240 (T): H 8.104 8.104 7.735 0.369 RESID 241 (T): N 112.096 112.096 113.864 -1.768 RESID 241 (T): HA 4.280 4.280 4.174 0.106 RESID 241 (T): C 175.165 175.165 175.267 -0.102 RESID 241 (T): CA 64.388 64.388 63.636 0.752 RESID 241 (T): CB 70.189 70.189 68.826 1.363 RESID 241 (T): H 7.548 7.548 7.462 0.086 RESID 242 (V): N 124.601 124.601 123.595 1.006 RESID 242 (V): HA 3.975 3.975 4.056 -0.081 RESID 242 (V): C 175.733 175.733 177.413 -1.680 RESID 242 (V): CA 62.642 62.642 62.077 0.565 RESID 242 (V): CB 30.538 30.538 31.661 -1.123 RESID 242 (V): H 7.697 7.697 7.358 0.339 RESID 243 (K): N 128.545 128.545 128.304 0.241 RESID 243 (K): HA 4.035 4.035 4.001 0.034 RESID 243 (K): C 177.865 177.865 176.398 1.467 RESID 243 (K): CA 58.658 58.658 58.923 -0.265 RESID 243 (K): CB 32.251 32.251 31.773 0.478 RESID 243 (K): H 8.505 8.505 8.799 -0.294 RESID 244 (S): N 119.187 119.187 113.624 5.563 RESID 244 (S): HA 4.128 4.128 4.451 -0.323 RESID 244 (S): CA 61.614 61.614 59.327 2.287 RESID 244 (S): CB 63.744 63.744 63.614 0.130 RESID 244 (S): H 8.803 8.803 7.884 0.919 RESID 245 (V): N 126.055 126.055 122.476 3.579 RESID 245 (V): HA 4.293 4.293 4.538 -0.245 RESID 245 (V): C 175.540 175.540 175.395 0.145 RESID 245 (V): CA 63.466 63.466 62.112 1.354 RESID 245 (V): CB 30.417 30.417 32.173 -1.756 RESID 245 (V): H 8.309 8.309 7.473 0.836 RESID 246 (N): N 126.742 126.742 127.506 -0.764 RESID 246 (N): HA 5.160 5.160 4.851 0.309 RESID 246 (N): C 177.384 177.384 176.201 1.183 RESID 246 (N): CA 51.109 51.109 52.541 -1.433 RESID 246 (N): CB 40.766 40.766 40.547 0.219 RESID 246 (N): H 9.199 9.199 8.047 1.152 RESID 247 (K): N 118.492 118.492 120.855 -2.363 RESID 247 (K): HA 3.895 3.895 4.031 -0.136 RESID 247 (K): C 178.943 178.943 178.166 0.777 RESID 247 (K): CA 60.542 60.542 59.988 0.554 RESID 247 (K): CB 32.102 32.102 32.332 -0.230 RESID 247 (K): H 8.651 8.651 8.638 0.013 RESID 248 (T): N 119.277 119.277 112.541 6.736 RESID 248 (T): HA 4.039 4.039 4.137 -0.098 RESID 248 (T): CA 66.538 66.538 65.061 1.477 RESID 248 (T): CB 68.148 68.148 67.930 0.218 RESID 248 (T): H 8.176 8.176 8.289 -0.113 RESID 249 (D): N 124.062 124.062 122.597 1.465 RESID 249 (D): HA 4.353 4.353 4.414 -0.061 RESID 249 (D): C 178.531 178.531 178.085 0.446 RESID 249 (D): CA 57.049 57.049 57.419 -0.370 RESID 249 (D): CB 41.278 41.278 40.691 0.587 RESID 249 (D): H 8.638 8.638 8.127 0.511 RESID 250 (S): N 113.611 113.611 115.276 -1.665 RESID 250 (S): HA 3.980 3.980 4.064 -0.084 RESID 250 (S): CA 62.812 62.812 61.221 1.591 RESID 250 (S): CB 69.373 69.373 63.214 6.159 RESID 250 (S): H 8.257 8.257 8.290 -0.033 RESID 251 (Q): N 120.288 120.288 119.834 0.454 RESID 251 (Q): HA 3.950 3.950 4.115 -0.165 RESID 251 (Q): C 178.815 178.815 177.801 1.014 RESID 251 (Q): CA 59.334 59.334 58.560 0.774 RESID 251 (Q): CB 27.866 27.866 28.136 -0.270 RESID 251 (Q): H 7.813 7.813 8.192 -0.379 RESID 252 (T): N 117.484 117.484 116.971 0.513 RESID 252 (T): HA 4.030 4.030 4.034 -0.004 RESID 252 (T): CA 66.031 66.031 66.556 -0.525 RESID 252 (T): CB 68.304 68.304 68.400 -0.096 RESID 252 (T): H 8.338 8.338 7.563 0.775 RESID 253 (L): N 125.619 125.619 121.410 4.209 RESID 253 (L): HA 4.115 4.115 4.059 0.056 RESID 253 (L): C 178.697 178.697 178.411 0.286 RESID 253 (L): CA 58.994 58.994 57.037 1.957 RESID 253 (L): CB 42.185 42.185 40.587 1.598 RESID 253 (L): H 8.713 8.713 7.586 1.127 RESID 254 (L): N 118.472 118.472 118.844 -0.372 RESID 254 (L): HA 4.304 4.304 4.072 0.232 RESID 254 (L): CA 57.430 57.430 57.812 -0.382 RESID 254 (L): CB 41.043 41.043 41.864 -0.821 RESID 254 (L): H 8.357 8.357 7.967 0.390 RESID 255 (T): N 111.266 111.266 110.106 1.160 RESID 255 (T): HA 4.181 4.181 4.140 0.041 RESID 255 (T): C 175.525 175.525 175.925 -0.400 RESID 255 (T): CA 64.715 64.715 65.010 -0.295 RESID 255 (T): CB 68.863 68.863 69.041 -0.178 RESID 255 (T): H 7.962 7.962 7.623 0.339 RESID 256 (T): N 117.728 117.728 114.367 3.361 RESID 256 (T): HA 3.929 3.929 4.109 -0.180 RESID 256 (T): C 174.296 174.296 175.136 -0.840 RESID 256 (T): CA 66.052 66.052 63.993 2.059 RESID 256 (T): CB 69.328 69.328 69.104 0.224 RESID 256 (T): H 7.800 7.800 7.414 0.386 RESID 257 (F): N 118.198 118.198 116.722 1.476 RESID 257 (F): HA 4.626 4.626 4.812 -0.186 RESID 257 (F): CA 59.201 59.201 57.107 2.094 RESID 257 (F): CB 40.514 40.514 40.202 0.312 RESID 257 (F): H 8.217 8.217 7.762 0.455 RESID 258 (G): N 107.174 107.174 108.728 -1.554 RESID 258 (G): C 172.689 172.689 174.052 -1.363 RESID 258 (G): CA 47.182 47.182 46.161 1.021 RESID 258 (G): H 8.279 8.279 7.830 0.449 RESID 259 (S): N 110.957 110.957 112.872 -1.915 RESID 259 (S): HA 4.604 4.604 4.744 -0.140 RESID 259 (S): C 174.484 174.484 173.984 0.500 RESID 259 (S): CA 55.946 55.946 56.555 -0.609 RESID 259 (S): CB 66.156 66.156 65.386 0.770 RESID 259 (S): H 7.560 7.560 7.659 -0.099 RESID 260 (L): N 124.466 124.466 124.857 -0.391 RESID 260 (L): HA 4.164 4.164 4.510 -0.346 RESID 260 (L): CA 57.763 57.763 56.910 0.853 RESID 260 (L): CB 40.402 40.402 42.677 -2.275 RESID 260 (L): H 10.469 10.469 8.651 1.818 RESID 261 (E): N 118.605 118.605 118.312 0.293 RESID 261 (E): HA 3.449 3.449 3.877 -0.428 RESID 261 (E): C 177.548 177.548 178.677 -1.129 RESID 261 (E): CA 60.038 60.038 59.286 0.752 RESID 261 (E): CB 29.792 29.792 28.559 1.232 RESID 261 (E): H 8.022 8.022 8.353 -0.331 RESID 262 (Q): N 117.616 117.616 117.623 -0.007 RESID 262 (Q): HA 4.102 4.102 3.994 0.108 RESID 262 (Q): C 178.041 178.041 177.488 0.553 RESID 262 (Q): CA 58.323 58.323 57.749 0.574 RESID 262 (Q): CB 29.370 29.370 28.504 0.866 RESID 262 (Q): H 7.821 7.821 7.761 0.060 RESID 263 (L): N 122.354 122.354 119.591 2.763 RESID 263 (L): HA 3.234 3.234 3.920 -0.686 RESID 263 (L): C 177.994 177.994 178.864 -0.870 RESID 263 (L): CA 58.293 58.293 57.307 0.986 RESID 263 (L): CB 42.457 42.457 42.531 -0.074 RESID 263 (L): H 7.695 7.695 7.469 0.226 RESID 264 (I): N 117.795 117.795 119.955 -2.160 RESID 264 (I): HA 3.325 3.325 3.793 -0.468 RESID 264 (I): CA 64.763 64.763 63.097 1.666 RESID 264 (I): CB 38.056 38.056 37.500 0.556 RESID 264 (I): H 8.336 8.336 8.071 0.265 RESID 265 (A): N 117.638 117.638 120.342 -2.704 RESID 265 (A): HA 4.237 4.237 4.258 -0.021 RESID 265 (A): C 177.359 177.359 176.999 0.360 RESID 265 (A): CA 52.409 52.409 52.407 0.002 RESID 265 (A): CB 19.047 19.047 19.122 -0.075 RESID 265 (A): H 7.208 7.208 7.888 -0.680 RESID 266 (A): N 122.167 122.167 121.070 1.097 RESID 266 (A): HA 4.370 4.370 4.350 0.020 RESID 266 (A): C 177.988 177.988 176.172 1.816 RESID 266 (A): CA 52.459 52.459 51.154 1.305 RESID 266 (A): CB 19.779 19.779 19.704 0.075 RESID 266 (A): H 7.123 7.123 7.170 -0.047 RESID 267 (S): N 118.003 118.003 116.895 1.108 RESID 267 (S): HA 4.584 4.584 4.704 -0.120 RESID 267 (S): CA 56.929 56.929 56.088 0.841 RESID 267 (S): CB 65.366 65.366 64.659 0.707 RESID 267 (S): H 9.146 9.146 8.652 0.494 RESID 268 (R): N 121.004 121.004 121.525 -0.521 RESID 268 (R): HA 3.498 3.498 3.997 -0.499 RESID 268 (R): C 178.710 178.710 178.252 0.458 RESID 268 (R): CA 60.221 60.221 59.968 0.253 RESID 268 (R): CB 29.435 29.435 30.055 -0.620 RESID 268 (R): H 8.466 8.466 8.701 -0.235 RESID 269 (E): N 117.760 117.760 118.270 -0.510 RESID 269 (E): HA 3.887 3.887 4.107 -0.220 RESID 269 (E): C 178.429 178.429 178.710 -0.281 RESID 269 (E): CA 59.913 59.913 58.819 1.094 RESID 269 (E): CB 28.920 28.920 28.829 0.091 RESID 269 (E): H 8.391 8.391 7.924 0.467 RESID 270 (D): N 119.993 119.993 120.948 -0.955 RESID 270 (D): HA 4.435 4.435 4.525 -0.090 RESID 270 (D): C 180.203 180.203 178.789 1.414 RESID 270 (D): CA 56.936 56.936 57.592 -0.656 RESID 270 (D): CB 40.768 40.768 40.507 0.261 RESID 270 (D): H 8.030 8.030 7.500 0.530 RESID 271 (L): N 119.376 119.376 118.653 0.723 RESID 271 (L): HA 4.188 4.188 4.572 -0.384 RESID 271 (L): C 178.277 178.277 178.510 -0.233 RESID 271 (L): CA 58.252 58.252 57.003 1.249 RESID 271 (L): CB 42.541 42.541 42.292 0.249 RESID 271 (L): H 8.100 8.100 8.261 -0.161 RESID 272 (A): N 117.966 117.966 119.577 -1.611 RESID 272 (A): HA 3.861 3.861 4.360 -0.499 RESID 272 (A): C 178.564 178.564 178.474 0.090 RESID 272 (A): CA 53.953 53.953 53.134 0.819 RESID 272 (A): CB 17.955 17.955 19.564 -1.609 RESID 272 (A): H 7.845 7.845 7.738 0.107 RESID 273 (L): N 117.170 117.170 119.035 -1.865 RESID 273 (L): HA 4.276 4.276 4.316 -0.040 RESID 273 (L): C 177.959 177.959 176.484 1.475 RESID 273 (L): CA 54.983 54.983 56.080 -1.097 RESID 273 (L): CB 42.333 42.333 42.573 -0.240 RESID 273 (L): H 7.423 7.423 7.441 -0.018 RESID 274 (C): N 122.698 122.698 119.278 3.420 RESID 274 (C): HA 4.543 4.543 4.203 0.340 RESID 274 (C): C 173.427 173.427 173.286 0.141 RESID 274 (C): CA 58.375 58.375 58.161 0.214 RESID 274 (C): CB 26.976 26.976 26.188 0.788 RESID 274 (C): H 7.713 7.713 7.661 0.052 RESID 275 (P): HA 4.273 4.273 4.268 0.005 RESID 275 (P): C 177.271 177.271 177.294 -0.023 RESID 275 (P): CA 64.514 64.514 63.840 0.674 RESID 275 (P): CB 31.767 31.767 31.542 0.225 RESID 276 (G): N 111.211 111.211 113.254 -2.043 RESID 276 (G): C 174.184 174.184 174.020 0.164 RESID 276 (G): CA 45.670 45.670 46.096 -0.426 RESID 276 (G): H 8.757 8.757 8.572 0.185 RESID 277 (L): N 123.822 123.822 120.731 3.091 RESID 277 (L): HA 4.392 4.392 4.611 -0.219 RESID 277 (L): C 177.650 177.650 175.653 1.997 RESID 277 (L): CA 56.240 56.240 55.307 0.933 RESID 277 (L): CB 42.026 42.026 43.766 -1.740 RESID 277 (L): H 7.757 7.757 7.512 0.245 RESID 278 (G): N 107.079 107.079 104.843 2.236 RESID 278 (G): C 172.133 172.133 172.108 0.025 RESID 278 (G): CA 44.655 44.655 45.233 -0.578 RESID 278 (G): H 8.349 8.349 7.952 0.397 RESID 279 (P): HA 4.234 4.234 4.480 -0.246 RESID 279 (P): CA 65.293 65.293 64.154 1.139 RESID 279 (P): CB 31.886 31.886 32.674 -0.788 RESID 280 (Q): HA 4.248 4.248 4.224 0.024 RESID 280 (Q): CA 59.258 59.258 58.776 0.482 RESID 280 (Q): CB 28.178 28.178 27.692 0.486 RESID 281 (K): N 120.656 120.656 119.229 1.427 RESID 281 (K): HA 3.844 3.844 4.038 -0.194 RESID 281 (K): C 178.247 178.247 178.654 -0.407 RESID 281 (K): CA 60.208 60.208 59.075 1.133 RESID 281 (K): CB 33.451 33.451 31.551 1.900 RESID 281 (K): H 8.643 8.643 8.370 0.273 RESID 282 (A): N 117.707 117.707 122.270 -4.563 RESID 282 (A): HA 3.869 3.869 3.993 -0.124 RESID 282 (A): C 178.746 178.746 179.482 -0.736 RESID 282 (A): CA 55.582 55.582 55.414 0.168 RESID 282 (A): CB 18.835 18.835 18.350 0.485 RESID 282 (A): H 7.757 7.757 7.764 -0.007 RESID 283 (R): N 116.840 116.840 117.475 -0.635 RESID 283 (R): HA 3.882 3.882 4.023 -0.141 RESID 283 (R): C 177.481 177.481 179.136 -1.655 RESID 283 (R): CA 59.800 59.800 58.498 1.302 RESID 283 (R): CB 29.546 29.546 29.317 0.229 RESID 283 (R): H 7.676 7.676 7.592 0.084 RESID 284 (R): N 117.269 117.269 119.209 -1.940 RESID 284 (R): HA 4.189 4.189 4.163 0.026 RESID 284 (R): C 179.412 179.412 178.877 0.535 RESID 284 (R): CA 59.349 59.349 57.876 1.473 RESID 284 (R): CB 30.477 30.477 29.337 1.141 RESID 284 (R): H 7.763 7.763 8.378 -0.615 RESID 285 (L): N 119.222 119.222 120.602 -1.380 RESID 285 (L): HA 4.169 4.169 3.989 0.180 RESID 285 (L): C 176.666 176.666 179.113 -2.447 RESID 285 (L): CA 57.716 57.716 58.185 -0.469 RESID 285 (L): CB 42.185 42.185 41.837 0.348 RESID 285 (L): H 8.380 8.380 8.595 -0.215 RESID 286 (F): N 118.854 118.854 119.340 -0.486 RESID 286 (F): HA 3.850 3.850 4.116 -0.266 RESID 286 (F): C 179.210 179.210 177.293 1.917 RESID 286 (F): CA 63.079 63.079 61.568 1.511 RESID 286 (F): CB 39.430 39.430 39.254 0.176 RESID 286 (F): H 8.647 8.647 8.360 0.287 RESID 287 (D): N 119.341 119.341 119.520 -0.179 RESID 287 (D): HA 4.611 4.611 4.370 0.241 RESID 287 (D): C 178.829 178.829 178.244 0.585 RESID 287 (D): CA 57.648 57.648 57.955 -0.307 RESID 287 (D): CB 39.437 39.437 41.472 -2.035 RESID 287 (D): H 8.803 8.803 8.128 0.675 RESID 288 (V): N 121.334 121.334 115.637 5.697 RESID 288 (V): HA 3.596 3.596 3.893 -0.297 RESID 288 (V): C 175.922 175.922 177.702 -1.780 RESID 288 (V): CA 67.133 67.133 65.487 1.646 RESID 288 (V): CB 30.952 30.952 31.299 -0.347 RESID 288 (V): H 7.898 7.898 7.884 0.014 RESID 289 (L): N 113.845 113.845 117.308 -3.463 RESID 289 (L): HA 3.580 3.580 4.004 -0.424 RESID 289 (L): C 175.067 175.067 177.727 -2.660 RESID 289 (L): CA 55.429 55.429 56.723 -1.294 RESID 289 (L): CB 41.670 41.670 41.780 -0.110 RESID 289 (L): H 7.133 7.133 7.698 -0.565 RESID 290 (H): N 110.324 110.324 113.574 -3.250 RESID 290 (H): HA 4.445 4.445 4.539 -0.094 RESID 290 (H): C 175.218 175.218 175.429 -0.211 RESID 290 (H): CA 56.054 56.054 56.207 -0.153 RESID 290 (H): CB 30.283 30.283 31.212 -0.929 RESID 290 (H): H 7.344 7.344 7.398 -0.054 RESID 291 (E): N 126.466 126.466 121.115 5.351 RESID 291 (E): HA 4.442 4.442 4.499 -0.057 RESID 291 (E): C 172.740 172.740 175.158 -2.418 RESID 291 (E): CA 55.506 55.506 53.566 1.940 RESID 291 (E): CB 29.627 29.627 30.030 -0.403 RESID 291 (E): H 8.896 8.896 7.787 1.109 RESID 292 (P): HA 4.709 4.709 4.096 0.613 RESID 292 (P): CA 61.807 61.807 62.048 -0.242 RESID 292 (P): CB 31.722 31.722 32.637 -0.915 RESID 293 (F): N 117.379 117.379 118.453 -1.074 RESID 293 (F): HA 4.544 4.544 4.405 0.139 RESID 293 (F): C 177.464 177.464 177.130 0.334 RESID 293 (F): CA 61.451 61.451 59.723 1.728 RESID 293 (F): CB 40.333 40.333 38.585 1.748 RESID 293 (F): H 7.937 7.937 7.972 -0.035 RESID 294 (L): N 116.675 116.675 117.487 -0.812 RESID 294 (L): HA 4.732 4.732 4.492 0.240 RESID 294 (L): C 176.724 176.724 177.707 -0.983 RESID 294 (L): CA 54.095 54.095 54.300 -0.205 RESID 294 (L): CB 42.219 42.219 41.160 1.059 RESID 294 (L): H 8.218 8.218 7.930 0.288 RESID 295 (K): N 121.803 121.803 116.326 5.477 RESID 295 (K): HA 4.162 4.162 3.846 0.316 RESID 295 (K): C 176.701 176.701 175.619 1.082 RESID 295 (K): CA 57.369 57.369 58.480 -1.111 RESID 295 (K): CB 33.199 33.199 31.440 1.759 RESID 295 (K): H 8.133 8.133 7.551 0.582 RESID 296 (V): N 122.162 122.162 122.261 -0.099 RESID 296 (V): HA 4.446 4.446 4.234 0.212 RESID 296 (V): C 174.315 174.315 174.433 -0.118 RESID 296 (V): CA 59.430 59.430 60.041 -0.611 RESID 296 (V): CB 32.830 32.830 32.805 0.025 RESID 296 (V): H 8.307 8.307 7.752 0.555 RESID 297 (P): HA 4.433 4.433 4.455 -0.022 RESID 297 (P): C 177.516 177.516 177.973 -0.457 RESID 297 (P): CA 63.390 63.390 63.150 0.240 RESID 297 (P): CB 32.062 32.062 32.170 -0.108 RESID 298 (G): N 109.482 109.482 110.055 -0.573 RESID 298 (G): C 174.776 174.776 174.122 0.654 RESID 298 (G): CA 45.311 45.311 45.729 -0.418 RESID 298 (G): H 8.595 8.595 8.484 0.111 RESID 299 (G): N 108.802 108.802 107.529 1.273 RESID 299 (G): C 174.255 174.255 174.175 0.080 RESID 299 (G): CA 45.324 45.324 45.321 0.004 RESID 299 (G): H 8.432 8.432 7.871 0.561 RESID 300 (L): N 121.362 121.362 121.722 -0.360 RESID 300 (L): HA 4.330 4.330 4.446 -0.116 RESID 300 (L): C 177.493 177.493 177.242 0.251 RESID 300 (L): CA 55.291 55.291 55.870 -0.579 RESID 300 (L): CB 42.214 42.214 42.192 0.022 RESID 300 (L): H 8.271 8.271 8.117 0.154 RESID 301 (E): N 121.269 121.269 117.900 3.369 RESID 301 (E): HA 4.210 4.210 4.569 -0.359 RESID 301 (E): C 176.203 176.203 175.884 0.319 RESID 301 (E): CA 56.688 56.688 55.341 1.347 RESID 301 (E): CB 30.066 30.066 30.386 -0.320 RESID 301 (E): H 8.573 8.573 8.005 0.568 RESID 302 (H): N 119.889 119.889 115.199 4.690 RESID 302 (H): HA 4.430 4.430 4.112 0.318 RESID 302 (H): C 174.887 174.887 174.814 0.073 RESID 302 (H): CA 56.443 56.443 57.268 -0.825 RESID 302 (H): CB 30.291 30.291 29.523 0.768 RESID 302 (H): H 8.358 8.358 8.284 0.074 N HA C CA CB H RESID 214 (R): 5.156 0.314 -0.389 -1.073 0.708 0.654 RESID 215 (R): 5.485 0.265 0.718 -0.827 1.666 1.031 RESID 216 (R): -2.559 -0.195 0.866 0.985 0.487 0.115 RESID 217 (Y): -1.578 0.075 0.143 -1.477 1.898 -0.143 RESID 218 (N): -3.969 0.012 -0.875 -0.768 -0.253 0.609 RESID 219 (M): 0.954 -0.409 -0.632 -0.107 0.823 0.252 RESID 220 (A): -1.732 0.358 -0.665 -1.995 1.000 0.063 RESID 221 (D): -0.588 0.109 -1.413 -2.611 0.335 0.242 RESID 222 (L): 1.502 0.164 -0.687 -1.227 0.724 0.533 RESID 223 (L): 1.209 0.421 -1.303 -1.800 0.304 -0.467 RESID 224 (M): 2.301 ----- -1.449 -0.822 2.122 -0.088 RESID 225 (E): 0.790 0.297 ----- -2.508 0.357 -0.130 RESID 226 (K): 3.391 0.138 -2.185 -0.366 0.646 0.203 RESID 227 (L): 0.555 0.351 0.241 -1.942 0.335 0.094 RESID 228 (E): 2.867 0.222 -0.333 -1.595 1.310 -0.387 RESID 229 (Q): 0.133 0.345 ----- -1.957 0.774 0.767 RESID 230 (D): -1.512 0.199 ----- -1.380 ----- 0.400 RESID 231 (L): ----- 0.364 ----- 0.739 0.542 0.267 RESID 232 (V): -1.335 -0.379 1.655 0.560 -0.159 -0.256 RESID 233 (S): 1.678 -0.100 ----- -5.027 -0.574 0.437 RESID 234 (R): 0.688 0.239 1.172 0.016 0.620 -0.092 RESID 235 (V): 1.970 0.080 0.564 1.147 0.225 0.969 RESID 236 (T): -0.017 -0.134 -1.660 1.138 -0.403 -0.075 RESID 237 (E): -1.031 -0.090 -0.228 -0.048 0.081 -0.370 RESID 238 (C): -2.403 -0.457 -0.300 -0.497 -1.419 -0.611 RESID 239 (L): 2.770 -0.184 -1.532 1.574 0.505 0.377 RESID 240 (T): -10.109 -0.112 0.817 0.362 0.292 0.369 RESID 241 (T): -1.768 0.106 -0.102 0.752 1.363 0.086 RESID 242 (V): 1.006 -0.081 -1.680 0.565 -1.123 0.339 RESID 243 (K): 0.241 0.034 1.467 -0.265 0.478 -0.294 RESID 244 (S): 5.563 -0.323 ----- 2.287 0.130 0.919 RESID 245 (V): 3.579 -0.245 0.145 1.354 -1.756 0.836 RESID 246 (N): -0.764 0.309 1.183 -1.433 0.219 1.152 RESID 247 (K): -2.363 -0.136 0.777 0.554 -0.230 0.013 RESID 248 (T): 6.736 -0.098 ----- 1.477 0.218 -0.113 RESID 249 (D): 1.465 -0.061 0.446 -0.370 0.587 0.511 RESID 250 (S): -1.665 -0.084 ----- 1.591 6.159 -0.033 RESID 251 (Q): 0.454 -0.165 1.014 0.774 -0.270 -0.379 RESID 252 (T): 0.513 -0.004 ----- -0.525 -0.096 0.775 RESID 253 (L): 4.209 0.056 0.286 1.957 1.598 1.127 RESID 254 (L): -0.372 0.232 ----- -0.382 -0.821 0.390 RESID 255 (T): 1.160 0.041 -0.400 -0.295 -0.178 0.339 RESID 256 (T): 3.361 -0.180 -0.840 2.059 0.224 0.386 RESID 257 (F): 1.476 -0.186 ----- 2.094 0.312 0.455 RESID 258 (G): -1.554 ----- -1.363 1.021 ----- 0.449 RESID 259 (S): -1.915 -0.140 0.500 -0.609 0.770 -0.099 RESID 260 (L): -0.391 -0.346 ----- 0.853 -2.275 1.818 RESID 261 (E): 0.293 -0.428 -1.129 0.752 1.232 -0.331 RESID 262 (Q): -0.007 0.108 0.553 0.574 0.866 0.060 RESID 263 (L): 2.763 -0.686 -0.870 0.986 -0.074 0.226 RESID 264 (I): -2.160 -0.468 ----- 1.666 0.556 0.265 RESID 265 (A): -2.704 -0.021 0.360 0.002 -0.075 -0.680 RESID 266 (A): 1.097 0.020 1.816 1.305 0.075 -0.047 RESID 267 (S): 1.108 -0.120 ----- 0.841 0.707 0.494 RESID 268 (R): -0.521 -0.499 0.458 0.253 -0.620 -0.235 RESID 269 (E): -0.510 -0.220 -0.281 1.094 0.091 0.467 RESID 270 (D): -0.955 -0.090 1.414 -0.656 0.261 0.530 RESID 271 (L): 0.723 -0.384 -0.233 1.249 0.249 -0.161 RESID 272 (A): -1.611 -0.499 0.090 0.819 -1.609 0.107 RESID 273 (L): -1.865 -0.040 1.475 -1.097 -0.240 -0.018 RESID 274 (C): 3.420 0.340 0.141 0.214 0.788 0.052 RESID 275 (P): ----- 0.005 -0.023 0.674 0.225 ----- RESID 276 (G): -2.043 ----- 0.164 -0.426 ----- 0.185 RESID 277 (L): 3.091 -0.219 1.997 0.933 -1.740 0.245 RESID 278 (G): 2.236 ----- 0.025 -0.578 ----- 0.397 RESID 279 (P): ----- -0.246 ----- 1.139 -0.788 ----- RESID 280 (Q): ----- 0.024 ----- 0.482 0.486 ----- RESID 281 (K): 1.427 -0.194 -0.407 1.133 1.900 0.273 RESID 282 (A): -4.563 -0.124 -0.736 0.168 0.485 -0.007 RESID 283 (R): -0.635 -0.141 -1.655 1.302 0.229 0.084 RESID 284 (R): -1.940 0.026 0.535 1.473 1.141 -0.615 RESID 285 (L): -1.380 0.180 -2.447 -0.469 0.348 -0.215 RESID 286 (F): -0.486 -0.266 1.917 1.511 0.176 0.287 RESID 287 (D): -0.179 0.241 0.585 -0.307 -2.035 0.675 RESID 288 (V): 5.697 -0.297 -1.780 1.646 -0.347 0.014 RESID 289 (L): -3.463 -0.424 -2.660 -1.294 -0.110 -0.565 RESID 290 (H): -3.250 -0.094 -0.211 -0.153 -0.929 -0.054 RESID 291 (E): 5.351 -0.057 -2.418 1.940 -0.403 1.109 RESID 292 (P): ----- 0.613 ----- -0.242 -0.915 ----- RESID 293 (F): -1.074 0.139 0.334 1.728 1.748 -0.035 RESID 294 (L): -0.812 0.240 -0.983 -0.205 1.059 0.288 RESID 295 (K): 5.477 0.316 1.082 -1.111 1.759 0.582 RESID 296 (V): -0.099 0.212 -0.118 -0.611 0.025 0.555 RESID 297 (P): ----- -0.022 -0.457 0.240 -0.108 ----- RESID 298 (G): -0.573 ----- 0.654 -0.418 ----- 0.111 RESID 299 (G): 1.273 ----- 0.080 0.004 ----- 0.561 RESID 300 (L): -0.360 -0.116 0.251 -0.579 0.022 0.154 RESID 301 (E): 3.369 -0.359 0.319 1.347 -0.320 0.568 RESID 302 (H): 4.690 0.318 0.073 -0.825 0.768 0.074 DATA CS_STAT_INFO N RMS: 2.774 ppm Count: 84 Average Difference: -0.461 +/- 2.752 ppm DATA CS_STAT_INFO HA RMS: 0.268 ppm Count: 94 Average Difference: 0.008 +/- 0.269 ppm DATA CS_STAT_INFO C RMS: 1.067 ppm Count: 73 Average Difference: 0.113 +/- 1.069 ppm DATA CS_STAT_INFO CA RMS: 1.259 ppm Count: 90 Average Difference: -0.086 +/- 1.263 ppm DATA CS_STAT_INFO CB RMS: 1.122 ppm Count: 84 Average Difference: -0.286 +/- 1.092 ppm DATA CS_STAT_INFO HN RMS: 0.498 ppm Count: 85 Average Difference: -0.227 +/- 0.446 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 213 (I): N 123.936 123.936 120.053 3.883 RESID 213 (I): HA 4.174 4.174 4.094 0.080 RESID 213 (I): C 175.933 175.933 176.162 -0.229 RESID 213 (I): CA 60.955 60.955 62.746 -1.792 RESID 213 (I): CB 38.605 38.605 38.138 0.467 RESID 213 (I): H 8.501 8.501 8.402 0.099 RESID 214 (R): N 126.456 126.456 120.831 5.625 RESID 214 (R): HA 4.421 4.421 4.537 -0.116 RESID 214 (R): C 175.884 175.884 175.855 0.029 RESID 214 (R): CA 55.888 55.888 55.626 0.262 RESID 214 (R): CB 30.889 30.889 30.811 0.078 RESID 214 (R): H 8.578 8.578 8.053 0.525 RESID 215 (R): N 123.448 123.448 125.072 -1.624 RESID 215 (R): HA 4.314 4.314 4.373 -0.059 RESID 215 (R): C 175.825 175.825 175.856 -0.031 RESID 215 (R): CA 55.983 55.983 56.085 -0.102 RESID 215 (R): CB 30.933 30.933 30.519 0.414 RESID 215 (R): H 8.566 8.566 8.886 -0.320 RESID 216 (R): N 122.366 122.366 117.914 4.452 RESID 216 (R): HA 4.373 4.373 4.052 0.321 RESID 216 (R): C 175.759 175.759 174.639 1.120 RESID 216 (R): CA 55.992 55.992 56.742 -0.750 RESID 216 (R): CB 30.981 30.981 27.952 3.029 RESID 216 (R): H 8.487 8.487 8.104 0.383 RESID 217 (Y): N 121.206 121.206 117.684 3.522 RESID 217 (Y): HA 4.625 4.625 4.680 -0.055 RESID 217 (Y): C 175.276 175.276 174.454 0.822 RESID 217 (Y): CA 57.594 57.594 55.670 1.923 RESID 217 (Y): CB 39.016 39.016 40.627 -1.611 RESID 217 (Y): H 8.400 8.400 7.809 0.591 RESID 218 (N): N 120.537 120.537 122.688 -2.151 RESID 218 (N): HA 4.754 4.754 4.558 0.196 RESID 218 (N): C 175.283 175.283 175.940 -0.657 RESID 218 (N): CA 52.790 52.790 53.605 -0.815 RESID 218 (N): CB 38.963 38.963 38.650 0.313 RESID 218 (N): H 8.596 8.596 7.690 0.906 RESID 219 (M): N 121.169 121.169 119.235 1.934 RESID 219 (M): HA 4.340 4.340 4.404 -0.064 RESID 219 (M): C 176.606 176.606 177.072 -0.466 RESID 219 (M): CA 56.627 56.627 57.763 -1.136 RESID 219 (M): CB 32.148 32.148 32.566 -0.418 RESID 219 (M): H 8.497 8.497 8.432 0.065 RESID 220 (A): N 122.833 122.833 123.801 -0.968 RESID 220 (A): HA 4.238 4.238 3.908 0.330 RESID 220 (A): C 178.397 178.397 179.358 -0.961 RESID 220 (A): CA 53.666 53.666 55.406 -1.740 RESID 220 (A): CB 18.820 18.820 17.566 1.254 RESID 220 (A): H 8.360 8.360 8.349 0.011 RESID 221 (D): N 118.716 118.716 117.367 1.349 RESID 221 (D): HA 4.539 4.539 4.437 0.102 RESID 221 (D): C 177.103 177.103 178.315 -1.212 RESID 221 (D): CA 55.298 55.298 56.748 -1.450 RESID 221 (D): CB 40.841 40.841 40.034 0.807 RESID 221 (D): H 8.148 8.148 8.108 0.040 RESID 222 (L): N 121.512 121.512 121.237 0.275 RESID 222 (L): HA 4.274 4.274 4.265 0.009 RESID 222 (L): C 178.323 178.323 178.393 -0.070 RESID 222 (L): CA 56.407 56.407 57.281 -0.874 RESID 222 (L): CB 41.914 41.914 42.020 -0.105 RESID 222 (L): H 8.061 8.061 7.366 0.695 RESID 223 (L): N 120.847 120.847 121.206 -0.359 RESID 223 (L): HA 4.289 4.289 3.964 0.325 RESID 223 (L): C 178.216 178.216 178.487 -0.271 RESID 223 (L): CA 56.268 56.268 58.314 -2.046 RESID 223 (L): CB 41.785 41.785 41.710 0.075 RESID 223 (L): H 8.125 8.125 8.643 -0.518 RESID 224 (M): N 119.639 119.639 118.162 1.477 RESID 224 (M): C 177.185 177.185 178.008 -0.823 RESID 224 (M): CA 56.521 56.521 59.521 -3.000 RESID 224 (M): CB 33.235 33.235 32.311 0.924 RESID 224 (M): H 8.120 8.120 8.377 -0.257 RESID 225 (E): N 121.352 121.352 119.774 1.578 RESID 225 (E): HA 4.258 4.258 3.931 0.327 RESID 225 (E): CA 57.389 57.389 59.946 -2.557 RESID 225 (E): CB 29.980 29.980 29.614 0.366 RESID 225 (E): H 8.439 8.439 8.197 0.242 RESID 226 (K): N 121.603 121.603 118.977 2.626 RESID 226 (K): HA 4.339 4.339 4.108 0.231 RESID 226 (K): C 176.938 176.938 179.363 -2.425 RESID 226 (K): CA 57.020 57.020 58.758 -1.738 RESID 226 (K): CB 32.695 32.695 31.939 0.756 RESID 226 (K): H 8.296 8.296 8.036 0.260 RESID 227 (L): N 122.519 122.519 120.513 2.006 RESID 227 (L): HA 4.341 4.341 4.077 0.264 RESID 227 (L): C 178.318 178.318 178.737 -0.419 RESID 227 (L): CA 56.151 56.151 58.190 -2.039 RESID 227 (L): CB 42.171 42.171 41.322 0.849 RESID 227 (L): H 8.272 8.272 8.363 -0.091 RESID 228 (E): N 120.802 120.802 118.630 2.172 RESID 228 (E): HA 4.078 4.078 3.980 0.098 RESID 228 (E): C 178.315 178.315 179.198 -0.883 RESID 228 (E): CA 57.718 57.718 59.093 -1.375 RESID 228 (E): CB 30.110 30.110 28.745 1.365 RESID 228 (E): H 8.341 8.341 8.577 -0.236 RESID 229 (Q): N 120.935 120.935 119.521 1.414 RESID 229 (Q): HA 4.265 4.265 4.075 0.190 RESID 229 (Q): CA 57.280 57.280 58.759 -1.479 RESID 229 (Q): CB 29.470 29.470 28.927 0.543 RESID 229 (Q): H 8.516 8.516 8.227 0.289 RESID 230 (D): N 118.703 118.703 121.109 -2.406 RESID 230 (D): HA 4.606 4.606 4.405 0.201 RESID 230 (D): CA 55.923 55.923 57.502 -1.579 RESID 230 (D): H 8.194 8.194 7.678 0.516 RESID 231 (L): HA 4.318 4.318 4.016 0.302 RESID 231 (L): CA 58.827 58.827 58.481 0.346 RESID 231 (L): CB 42.389 42.389 41.540 0.849 RESID 231 (L): H 8.306 8.306 8.562 -0.256 RESID 232 (V): N 117.552 117.552 117.998 -0.446 RESID 232 (V): HA 3.288 3.288 3.648 -0.360 RESID 232 (V): C 179.588 179.588 177.809 1.779 RESID 232 (V): CA 66.798 66.798 66.280 0.518 RESID 232 (V): CB 31.123 31.123 31.544 -0.421 RESID 232 (V): H 8.179 8.179 7.687 0.492 RESID 233 (S): N 118.690 118.690 116.188 2.502 RESID 233 (S): HA 4.062 4.062 4.140 -0.078 RESID 233 (S): CA 57.294 57.294 62.260 -4.966 RESID 233 (S): CB 62.341 62.341 62.879 -0.538 RESID 233 (S): H 8.404 8.404 7.862 0.542 RESID 234 (R): N 121.871 121.871 120.487 1.384 RESID 234 (R): HA 4.305 4.305 4.304 0.001 RESID 234 (R): C 179.906 179.906 179.382 0.524 RESID 234 (R): CA 58.256 58.256 57.783 0.473 RESID 234 (R): CB 29.983 29.983 29.534 0.449 RESID 234 (R): H 8.311 8.311 8.617 -0.306 RESID 235 (V): N 122.011 122.011 120.627 1.384 RESID 235 (V): HA 3.836 3.836 3.780 0.056 RESID 235 (V): C 178.328 178.328 178.111 0.217 RESID 235 (V): CA 67.740 67.740 66.345 1.395 RESID 235 (V): CB 31.402 31.402 30.684 0.718 RESID 235 (V): H 9.125 9.125 8.361 0.764 RESID 236 (T): N 117.768 117.768 117.526 0.242 RESID 236 (T): HA 3.885 3.885 4.105 -0.220 RESID 236 (T): C 175.954 175.954 177.851 -1.897 RESID 236 (T): CA 67.753 67.753 66.963 0.789 RESID 236 (T): CB 68.266 68.266 68.683 -0.417 RESID 236 (T): H 8.283 8.283 8.354 -0.071 RESID 237 (E): N 121.497 121.497 122.582 -1.085 RESID 237 (E): HA 3.926 3.926 3.961 -0.035 RESID 237 (E): C 178.530 178.530 178.735 -0.205 RESID 237 (E): CA 59.641 59.641 59.568 0.073 RESID 237 (E): CB 29.328 29.328 29.618 -0.290 RESID 237 (E): H 8.063 8.063 8.447 -0.384 RESID 238 (C): N 115.392 115.392 117.833 -2.441 RESID 238 (C): HA 3.668 3.668 4.139 -0.471 RESID 238 (C): C 176.940 176.940 177.089 -0.149 RESID 238 (C): CA 63.692 63.692 64.624 -0.932 RESID 238 (C): CB 25.734 25.734 27.229 -1.495 RESID 238 (C): H 7.445 7.445 8.404 -0.959 RESID 239 (L): N 120.825 120.825 119.325 1.500 RESID 239 (L): HA 4.031 4.031 4.156 -0.125 RESID 239 (L): C 177.743 177.743 179.319 -1.576 RESID 239 (L): CA 58.748 58.748 57.545 1.203 RESID 239 (L): CB 41.639 41.639 41.278 0.361 RESID 239 (L): H 8.436 8.436 8.095 0.341 RESID 240 (T): N 103.045 103.045 112.028 -8.983 RESID 240 (T): HA 4.392 4.392 4.361 0.031 RESID 240 (T): C 176.271 176.271 175.786 0.485 RESID 240 (T): CA 63.086 63.086 63.217 -0.131 RESID 240 (T): CB 68.947 68.947 68.702 0.245 RESID 240 (T): H 8.104 8.104 7.878 0.226 RESID 241 (T): N 112.096 112.096 113.969 -1.873 RESID 241 (T): HA 4.280 4.280 4.189 0.091 RESID 241 (T): C 175.165 175.165 175.256 -0.091 RESID 241 (T): CA 64.388 64.388 63.794 0.594 RESID 241 (T): CB 70.189 70.189 68.928 1.261 RESID 241 (T): H 7.548 7.548 7.495 0.053 RESID 242 (V): N 124.601 124.601 123.174 1.427 RESID 242 (V): HA 3.975 3.975 4.101 -0.126 RESID 242 (V): C 175.733 175.733 177.482 -1.749 RESID 242 (V): CA 62.642 62.642 62.362 0.279 RESID 242 (V): CB 30.538 30.538 32.391 -1.853 RESID 242 (V): H 7.697 7.697 7.296 0.401 RESID 243 (K): N 128.545 128.545 126.603 1.942 RESID 243 (K): HA 4.035 4.035 4.103 -0.068 RESID 243 (K): C 177.865 177.865 176.593 1.272 RESID 243 (K): CA 58.658 58.658 58.910 -0.252 RESID 243 (K): CB 32.251 32.251 32.056 0.195 RESID 243 (K): H 8.505 8.505 8.865 -0.360 RESID 244 (S): N 119.187 119.187 112.954 6.233 RESID 244 (S): HA 4.128 4.128 4.635 -0.507 RESID 244 (S): CA 61.614 61.614 57.844 3.769 RESID 244 (S): CB 63.744 63.744 64.211 -0.467 RESID 244 (S): H 8.803 8.803 7.800 1.003 RESID 245 (V): N 126.055 126.055 123.088 2.967 RESID 245 (V): HA 4.293 4.293 5.101 -0.808 RESID 245 (V): C 175.540 175.540 175.200 0.340 RESID 245 (V): CA 63.466 63.466 60.413 3.053 RESID 245 (V): CB 30.417 30.417 33.265 -2.848 RESID 245 (V): H 8.309 8.309 7.928 0.381 RESID 246 (N): N 126.742 126.742 125.803 0.939 RESID 246 (N): HA 5.160 5.160 5.033 0.127 RESID 246 (N): C 177.384 177.384 175.622 1.762 RESID 246 (N): CA 51.109 51.109 51.686 -0.577 RESID 246 (N): CB 40.766 40.766 41.347 -0.581 RESID 246 (N): H 9.199 9.199 8.781 0.418 RESID 247 (K): N 118.492 118.492 120.838 -2.346 RESID 247 (K): HA 3.895 3.895 4.068 -0.173 RESID 247 (K): C 178.943 178.943 178.035 0.908 RESID 247 (K): CA 60.542 60.542 59.634 0.908 RESID 247 (K): CB 32.102 32.102 32.099 0.003 RESID 247 (K): H 8.651 8.651 8.645 0.006 RESID 248 (T): N 119.277 119.277 112.383 6.894 RESID 248 (T): HA 4.039 4.039 4.142 -0.103 RESID 248 (T): CA 66.538 66.538 64.843 1.695 RESID 248 (T): CB 68.148 68.148 67.869 0.279 RESID 248 (T): H 8.176 8.176 8.334 -0.158 RESID 249 (D): N 124.062 124.062 122.522 1.540 RESID 249 (D): HA 4.353 4.353 4.398 -0.045 RESID 249 (D): C 178.531 178.531 177.992 0.539 RESID 249 (D): CA 57.049 57.049 57.545 -0.496 RESID 249 (D): CB 41.278 41.278 40.679 0.599 RESID 249 (D): H 8.638 8.638 8.104 0.534 RESID 250 (S): N 113.611 113.611 115.495 -1.884 RESID 250 (S): HA 3.980 3.980 4.081 -0.101 RESID 250 (S): CA 62.812 62.812 61.401 1.411 RESID 250 (S): CB 69.373 69.373 63.090 6.283 RESID 250 (S): H 8.257 8.257 8.220 0.037 RESID 251 (Q): N 120.288 120.288 120.699 -0.411 RESID 251 (Q): HA 3.950 3.950 4.080 -0.130 RESID 251 (Q): C 178.815 178.815 177.925 0.890 RESID 251 (Q): CA 59.334 59.334 58.640 0.694 RESID 251 (Q): CB 27.866 27.866 28.100 -0.234 RESID 251 (Q): H 7.813 7.813 8.021 -0.208 RESID 252 (T): N 117.484 117.484 117.370 0.114 RESID 252 (T): HA 4.030 4.030 4.023 0.007 RESID 252 (T): CA 66.031 66.031 66.917 -0.886 RESID 252 (T): CB 68.304 68.304 68.316 -0.012 RESID 252 (T): H 8.338 8.338 7.641 0.697 RESID 253 (L): N 125.619 125.619 122.056 3.563 RESID 253 (L): HA 4.115 4.115 4.048 0.067 RESID 253 (L): C 178.697 178.697 178.826 -0.129 RESID 253 (L): CA 58.994 58.994 57.054 1.940 RESID 253 (L): CB 42.185 42.185 40.583 1.602 RESID 253 (L): H 8.713 8.713 7.562 1.151 RESID 254 (L): N 118.472 118.472 119.792 -1.320 RESID 254 (L): HA 4.304 4.304 4.005 0.299 RESID 254 (L): CA 57.430 57.430 58.276 -0.846 RESID 254 (L): CB 41.043 41.043 41.775 -0.732 RESID 254 (L): H 8.357 8.357 8.222 0.135 RESID 255 (T): N 111.266 111.266 111.953 -0.687 RESID 255 (T): HA 4.181 4.181 4.102 0.079 RESID 255 (T): C 175.525 175.525 176.423 -0.898 RESID 255 (T): CA 64.715 64.715 65.694 -0.979 RESID 255 (T): CB 68.863 68.863 68.837 0.026 RESID 255 (T): H 7.962 7.962 8.258 -0.296 RESID 256 (T): N 117.728 117.728 115.773 1.955 RESID 256 (T): HA 3.929 3.929 4.060 -0.131 RESID 256 (T): C 174.296 174.296 175.345 -1.049 RESID 256 (T): CA 66.052 66.052 64.598 1.454 RESID 256 (T): CB 69.328 69.328 69.073 0.256 RESID 256 (T): H 7.800 7.800 7.568 0.232 RESID 257 (F): N 118.198 118.198 116.972 1.226 RESID 257 (F): HA 4.626 4.626 4.830 -0.204 RESID 257 (F): CA 59.201 59.201 57.280 1.921 RESID 257 (F): CB 40.514 40.514 40.053 0.461 RESID 257 (F): H 8.217 8.217 7.979 0.238 RESID 258 (G): N 107.174 107.174 108.384 -1.210 RESID 258 (G): C 172.689 172.689 173.926 -1.237 RESID 258 (G): CA 47.182 47.182 46.486 0.696 RESID 258 (G): H 8.279 8.279 7.815 0.464 RESID 259 (S): N 110.957 110.957 112.888 -1.931 RESID 259 (S): HA 4.604 4.604 4.658 -0.054 RESID 259 (S): C 174.484 174.484 173.973 0.511 RESID 259 (S): CA 55.946 55.946 57.168 -1.222 RESID 259 (S): CB 66.156 66.156 66.108 0.048 RESID 259 (S): H 7.560 7.560 7.647 -0.087 RESID 260 (L): N 124.466 124.466 125.695 -1.229 RESID 260 (L): HA 4.164 4.164 4.294 -0.130 RESID 260 (L): CA 57.763 57.763 57.506 0.257 RESID 260 (L): CB 40.402 40.402 41.715 -1.313 RESID 260 (L): H 10.469 10.469 8.508 1.961 RESID 261 (E): N 118.605 118.605 118.224 0.381 RESID 261 (E): HA 3.449 3.449 3.914 -0.465 RESID 261 (E): C 177.548 177.548 178.668 -1.120 RESID 261 (E): CA 60.038 60.038 59.370 0.668 RESID 261 (E): CB 29.792 29.792 28.591 1.201 RESID 261 (E): H 8.022 8.022 8.819 -0.797 RESID 262 (Q): N 117.616 117.616 117.549 0.067 RESID 262 (Q): HA 4.102 4.102 4.039 0.063 RESID 262 (Q): C 178.041 178.041 177.085 0.956 RESID 262 (Q): CA 58.323 58.323 57.795 0.528 RESID 262 (Q): CB 29.370 29.370 27.820 1.550 RESID 262 (Q): H 7.821 7.821 8.259 -0.438 RESID 263 (L): N 122.354 122.354 120.274 2.080 RESID 263 (L): HA 3.234 3.234 4.111 -0.877 RESID 263 (L): C 177.994 177.994 179.055 -1.061 RESID 263 (L): CA 58.293 58.293 57.048 1.245 RESID 263 (L): CB 42.457 42.457 41.998 0.459 RESID 263 (L): H 7.695 7.695 7.752 -0.057 RESID 264 (I): N 117.795 117.795 120.008 -2.213 RESID 264 (I): HA 3.325 3.325 3.811 -0.486 RESID 264 (I): CA 64.763 64.763 62.857 1.906 RESID 264 (I): CB 38.056 38.056 37.368 0.688 RESID 264 (I): H 8.336 8.336 8.198 0.138 RESID 265 (A): N 117.638 117.638 120.669 -3.031 RESID 265 (A): HA 4.237 4.237 4.315 -0.078 RESID 265 (A): C 177.359 177.359 176.725 0.634 RESID 265 (A): CA 52.409 52.409 51.946 0.463 RESID 265 (A): CB 19.047 19.047 19.160 -0.113 RESID 265 (A): H 7.208 7.208 7.735 -0.527 RESID 266 (A): N 122.167 122.167 121.288 0.879 RESID 266 (A): HA 4.370 4.370 4.322 0.048 RESID 266 (A): C 177.988 177.988 176.137 1.851 RESID 266 (A): CA 52.459 52.459 51.176 1.283 RESID 266 (A): CB 19.779 19.779 20.068 -0.289 RESID 266 (A): H 7.123 7.123 7.207 -0.084 RESID 267 (S): N 118.003 118.003 116.846 1.157 RESID 267 (S): HA 4.584 4.584 4.981 -0.397 RESID 267 (S): CA 56.929 56.929 56.702 0.227 RESID 267 (S): CB 65.366 65.366 64.972 0.394 RESID 267 (S): H 9.146 9.146 8.630 0.516 RESID 268 (R): N 121.004 121.004 120.385 0.619 RESID 268 (R): HA 3.498 3.498 4.083 -0.585 RESID 268 (R): C 178.710 178.710 178.324 0.386 RESID 268 (R): CA 60.221 60.221 59.888 0.333 RESID 268 (R): CB 29.435 29.435 29.843 -0.408 RESID 268 (R): H 8.466 8.466 8.616 -0.150 RESID 269 (E): N 117.760 117.760 118.296 -0.536 RESID 269 (E): HA 3.887 3.887 4.139 -0.252 RESID 269 (E): C 178.429 178.429 178.350 0.079 RESID 269 (E): CA 59.913 59.913 58.845 1.068 RESID 269 (E): CB 28.920 28.920 28.404 0.516 RESID 269 (E): H 8.391 8.391 8.595 -0.204 RESID 270 (D): N 119.993 119.993 120.643 -0.650 RESID 270 (D): HA 4.435 4.435 4.550 -0.115 RESID 270 (D): C 180.203 180.203 178.510 1.693 RESID 270 (D): CA 56.936 56.936 57.233 -0.297 RESID 270 (D): CB 40.768 40.768 40.364 0.404 RESID 270 (D): H 8.030 8.030 8.127 -0.097 RESID 271 (L): N 119.376 119.376 119.102 0.274 RESID 271 (L): HA 4.188 4.188 4.435 -0.247 RESID 271 (L): C 178.277 178.277 178.215 0.062 RESID 271 (L): CA 58.252 58.252 57.288 0.963 RESID 271 (L): CB 42.541 42.541 42.093 0.448 RESID 271 (L): H 8.100 8.100 8.376 -0.276 RESID 272 (A): N 117.966 117.966 119.809 -1.843 RESID 272 (A): HA 3.861 3.861 4.346 -0.485 RESID 272 (A): C 178.564 178.564 178.528 0.036 RESID 272 (A): CA 53.953 53.953 53.318 0.635 RESID 272 (A): CB 17.955 17.955 19.502 -1.547 RESID 272 (A): H 7.845 7.845 7.770 0.075 RESID 273 (L): N 117.170 117.170 118.958 -1.788 RESID 273 (L): HA 4.276 4.276 4.269 0.007 RESID 273 (L): C 177.959 177.959 176.663 1.296 RESID 273 (L): CA 54.983 54.983 55.727 -0.744 RESID 273 (L): CB 42.333 42.333 42.463 -0.130 RESID 273 (L): H 7.423 7.423 7.443 -0.020 RESID 274 (C): N 122.698 122.698 120.338 2.360 RESID 274 (C): HA 4.543 4.543 4.114 0.429 RESID 274 (C): C 173.427 173.427 173.449 -0.022 RESID 274 (C): CA 58.375 58.375 58.237 0.138 RESID 274 (C): CB 26.976 26.976 28.016 -1.040 RESID 274 (C): H 7.713 7.713 7.634 0.079 RESID 275 (P): HA 4.273 4.273 4.317 -0.044 RESID 275 (P): C 177.271 177.271 177.237 0.034 RESID 275 (P): CA 64.514 64.514 64.011 0.503 RESID 275 (P): CB 31.767 31.767 31.214 0.553 RESID 276 (G): N 111.211 111.211 112.571 -1.360 RESID 276 (G): C 174.184 174.184 174.433 -0.249 RESID 276 (G): CA 45.670 45.670 46.277 -0.607 RESID 276 (G): H 8.757 8.757 8.774 -0.017 RESID 277 (L): N 123.822 123.822 120.508 3.314 RESID 277 (L): HA 4.392 4.392 4.491 -0.099 RESID 277 (L): C 177.650 177.650 176.935 0.715 RESID 277 (L): CA 56.240 56.240 55.449 0.791 RESID 277 (L): CB 42.026 42.026 43.726 -1.700 RESID 277 (L): H 7.757 7.757 7.610 0.147 RESID 278 (G): N 107.079 107.079 105.953 1.126 RESID 278 (G): C 172.133 172.133 172.308 -0.175 RESID 278 (G): CA 44.655 44.655 45.155 -0.500 RESID 278 (G): H 8.349 8.349 7.880 0.469 RESID 279 (P): HA 4.234 4.234 4.426 -0.192 RESID 279 (P): CA 65.293 65.293 64.302 0.991 RESID 279 (P): CB 31.886 31.886 32.559 -0.673 RESID 280 (Q): HA 4.248 4.248 4.112 0.136 RESID 280 (Q): CA 59.258 59.258 59.242 0.016 RESID 280 (Q): CB 28.178 28.178 27.784 0.394 RESID 281 (K): N 120.656 120.656 119.956 0.700 RESID 281 (K): HA 3.844 3.844 4.042 -0.198 RESID 281 (K): C 178.247 178.247 178.516 -0.269 RESID 281 (K): CA 60.208 60.208 59.540 0.668 RESID 281 (K): CB 33.451 33.451 31.168 2.283 RESID 281 (K): H 8.643 8.643 8.132 0.511 RESID 282 (A): N 117.707 117.707 122.123 -4.416 RESID 282 (A): HA 3.869 3.869 4.024 -0.155 RESID 282 (A): C 178.746 178.746 179.678 -0.932 RESID 282 (A): CA 55.582 55.582 55.339 0.243 RESID 282 (A): CB 18.835 18.835 18.333 0.502 RESID 282 (A): H 7.757 7.757 7.611 0.146 RESID 283 (R): N 116.840 116.840 118.452 -1.612 RESID 283 (R): HA 3.882 3.882 4.058 -0.176 RESID 283 (R): C 177.481 177.481 179.278 -1.797 RESID 283 (R): CA 59.800 59.800 58.639 1.161 RESID 283 (R): CB 29.546 29.546 29.589 -0.043 RESID 283 (R): H 7.676 7.676 7.825 -0.149 RESID 284 (R): N 117.269 117.269 119.130 -1.861 RESID 284 (R): HA 4.189 4.189 4.262 -0.073 RESID 284 (R): C 179.412 179.412 178.913 0.499 RESID 284 (R): CA 59.349 59.349 57.569 1.780 RESID 284 (R): CB 30.477 30.477 29.559 0.917 RESID 284 (R): H 7.763 7.763 8.176 -0.413 RESID 285 (L): N 119.222 119.222 121.447 -2.225 RESID 285 (L): HA 4.169 4.169 3.957 0.212 RESID 285 (L): C 176.666 176.666 178.913 -2.247 RESID 285 (L): CA 57.716 57.716 58.430 -0.714 RESID 285 (L): CB 42.185 42.185 41.777 0.408 RESID 285 (L): H 8.380 8.380 8.651 -0.271 RESID 286 (F): N 118.854 118.854 119.459 -0.605 RESID 286 (F): HA 3.850 3.850 4.149 -0.299 RESID 286 (F): C 179.210 179.210 177.448 1.762 RESID 286 (F): CA 63.079 63.079 61.517 1.562 RESID 286 (F): CB 39.430 39.430 39.205 0.225 RESID 286 (F): H 8.647 8.647 8.390 0.257 RESID 287 (D): N 119.341 119.341 119.626 -0.285 RESID 287 (D): HA 4.611 4.611 4.372 0.239 RESID 287 (D): C 178.829 178.829 178.284 0.545 RESID 287 (D): CA 57.648 57.648 57.967 -0.319 RESID 287 (D): CB 39.437 39.437 40.972 -1.536 RESID 287 (D): H 8.803 8.803 7.885 0.918 RESID 288 (V): N 121.334 121.334 114.959 6.375 RESID 288 (V): HA 3.596 3.596 3.837 -0.241 RESID 288 (V): C 175.922 175.922 177.685 -1.763 RESID 288 (V): CA 67.133 67.133 65.833 1.300 RESID 288 (V): CB 30.952 30.952 31.826 -0.874 RESID 288 (V): H 7.898 7.898 8.064 -0.166 RESID 289 (L): N 113.845 113.845 116.940 -3.095 RESID 289 (L): HA 3.580 3.580 4.068 -0.488 RESID 289 (L): C 175.067 175.067 177.630 -2.563 RESID 289 (L): CA 55.429 55.429 56.496 -1.067 RESID 289 (L): CB 41.670 41.670 42.154 -0.484 RESID 289 (L): H 7.133 7.133 7.747 -0.614 RESID 290 (H): N 110.324 110.324 113.948 -3.624 RESID 290 (H): HA 4.445 4.445 4.531 -0.086 RESID 290 (H): C 175.218 175.218 175.424 -0.206 RESID 290 (H): CA 56.054 56.054 55.811 0.243 RESID 290 (H): CB 30.283 30.283 31.374 -1.091 RESID 290 (H): H 7.344 7.344 7.432 -0.088 RESID 291 (E): N 126.466 126.466 121.424 5.042 RESID 291 (E): HA 4.442 4.442 4.558 -0.116 RESID 291 (E): C 172.740 172.740 175.008 -2.268 RESID 291 (E): CA 55.506 55.506 53.645 1.861 RESID 291 (E): CB 29.627 29.627 29.611 0.016 RESID 291 (E): H 8.896 8.896 8.116 0.780 RESID 292 (P): HA 4.709 4.709 4.148 0.561 RESID 292 (P): CA 61.807 61.807 62.042 -0.235 RESID 292 (P): CB 31.722 31.722 32.267 -0.544 RESID 293 (F): N 117.379 117.379 120.862 -3.483 RESID 293 (F): HA 4.544 4.544 4.316 0.228 RESID 293 (F): C 177.464 177.464 176.507 0.957 RESID 293 (F): CA 61.451 61.451 60.272 1.179 RESID 293 (F): CB 40.333 40.333 38.543 1.790 RESID 293 (F): H 7.937 7.937 8.070 -0.133 RESID 294 (L): N 116.675 116.675 116.855 -0.180 RESID 294 (L): HA 4.732 4.732 4.477 0.255 RESID 294 (L): C 176.724 176.724 177.367 -0.643 RESID 294 (L): CA 54.095 54.095 54.586 -0.491 RESID 294 (L): CB 42.219 42.219 41.213 1.006 RESID 294 (L): H 8.218 8.218 7.929 0.289 RESID 295 (K): N 121.803 121.803 113.293 8.510 RESID 295 (K): HA 4.162 4.162 3.903 0.259 RESID 295 (K): C 176.701 176.701 176.034 0.667 RESID 295 (K): CA 57.369 57.369 58.902 -1.533 RESID 295 (K): CB 33.199 33.199 30.876 2.323 RESID 295 (K): H 8.133 8.133 7.922 0.211 RESID 296 (V): N 122.162 122.162 123.746 -1.584 RESID 296 (V): HA 4.446 4.446 4.231 0.215 RESID 296 (V): C 174.315 174.315 173.936 0.379 RESID 296 (V): CA 59.430 59.430 59.475 -0.045 RESID 296 (V): CB 32.830 32.830 32.761 0.069 RESID 296 (V): H 8.307 8.307 7.632 0.675 RESID 297 (P): HA 4.433 4.433 4.603 -0.170 RESID 297 (P): C 177.516 177.516 176.679 0.837 RESID 297 (P): CA 63.390 63.390 62.424 0.966 RESID 297 (P): CB 32.062 32.062 32.978 -0.916 RESID 298 (G): N 109.482 109.482 108.714 0.768 RESID 298 (G): C 174.776 174.776 174.598 0.178 RESID 298 (G): CA 45.311 45.311 46.238 -0.927 RESID 298 (G): H 8.595 8.595 8.678 -0.083 RESID 299 (G): N 108.802 108.802 107.241 1.561 RESID 299 (G): C 174.255 174.255 173.486 0.769 RESID 299 (G): CA 45.324 45.324 44.549 0.775 RESID 299 (G): H 8.432 8.432 8.099 0.333 RESID 300 (L): N 121.362 121.362 125.201 -3.839 RESID 300 (L): HA 4.330 4.330 4.233 0.097 RESID 300 (L): C 177.493 177.493 178.351 -0.858 RESID 300 (L): CA 55.291 55.291 57.182 -1.891 RESID 300 (L): CB 42.214 42.214 42.300 -0.086 RESID 300 (L): H 8.271 8.271 8.087 0.184 RESID 301 (E): N 121.269 121.269 117.842 3.427 RESID 301 (E): HA 4.210 4.210 4.119 0.091 RESID 301 (E): C 176.203 176.203 176.182 0.021 RESID 301 (E): CA 56.688 56.688 57.458 -0.770 RESID 301 (E): CB 30.066 30.066 29.918 0.148 RESID 301 (E): H 8.573 8.573 8.456 0.117 RESID 302 (H): N 119.889 119.889 117.733 2.156 RESID 302 (H): HA 4.430 4.430 4.710 -0.280 RESID 302 (H): C 174.887 174.887 174.682 0.205 RESID 302 (H): CA 56.443 56.443 55.016 1.427 RESID 302 (H): CB 30.291 30.291 30.906 -0.615 RESID 302 (H): H 8.358 8.358 8.071 0.287 N HA C CA CB H RESID 214 (R): 5.625 -0.116 0.029 0.262 0.078 0.525 RESID 215 (R): -1.624 -0.059 -0.031 -0.102 0.414 -0.320 RESID 216 (R): 4.452 0.321 1.120 -0.750 3.029 0.383 RESID 217 (Y): 3.522 -0.055 0.822 1.923 -1.611 0.591 RESID 218 (N): -2.151 0.196 -0.657 -0.815 0.313 0.906 RESID 219 (M): 1.934 -0.064 -0.466 -1.136 -0.418 0.065 RESID 220 (A): -0.968 0.330 -0.961 -1.740 1.254 0.011 RESID 221 (D): 1.349 0.102 -1.212 -1.450 0.807 0.040 RESID 222 (L): 0.275 0.009 -0.070 -0.874 -0.105 0.695 RESID 223 (L): -0.359 0.325 -0.271 -2.046 0.075 -0.518 RESID 224 (M): 1.477 ----- -0.823 -3.000 0.924 -0.257 RESID 225 (E): 1.578 0.327 ----- -2.557 0.366 0.242 RESID 226 (K): 2.626 0.231 -2.425 -1.738 0.756 0.260 RESID 227 (L): 2.006 0.264 -0.419 -2.039 0.849 -0.091 RESID 228 (E): 2.172 0.098 -0.883 -1.375 1.365 -0.236 RESID 229 (Q): 1.414 0.190 ----- -1.479 0.543 0.289 RESID 230 (D): -2.406 0.201 ----- -1.579 ----- 0.516 RESID 231 (L): ----- 0.302 ----- 0.346 0.849 -0.256 RESID 232 (V): -0.446 -0.360 1.779 0.518 -0.421 0.492 RESID 233 (S): 2.502 -0.078 ----- -4.966 -0.538 0.542 RESID 234 (R): 1.384 0.001 0.524 0.473 0.449 -0.306 RESID 235 (V): 1.384 0.056 0.217 1.395 0.718 0.764 RESID 236 (T): 0.242 -0.220 -1.897 0.789 -0.417 -0.071 RESID 237 (E): -1.085 -0.035 -0.205 0.073 -0.290 -0.384 RESID 238 (C): -2.441 -0.471 -0.149 -0.932 -1.495 -0.959 RESID 239 (L): 1.500 -0.125 -1.576 1.203 0.361 0.341 RESID 240 (T): -8.983 0.031 0.485 -0.131 0.245 0.226 RESID 241 (T): -1.873 0.091 -0.091 0.594 1.261 0.053 RESID 242 (V): 1.427 -0.126 -1.749 0.279 -1.853 0.401 RESID 243 (K): 1.942 -0.068 1.272 -0.252 0.195 -0.360 RESID 244 (S): 6.233 -0.507 ----- 3.769 -0.467 1.003 RESID 245 (V): 2.967 -0.808 0.340 3.053 -2.848 0.381 RESID 246 (N): 0.939 0.127 1.762 -0.577 -0.581 0.418 RESID 247 (K): -2.346 -0.173 0.908 0.908 0.003 0.006 RESID 248 (T): 6.894 -0.103 ----- 1.695 0.279 -0.158 RESID 249 (D): 1.540 -0.045 0.539 -0.496 0.599 0.534 RESID 250 (S): -1.884 -0.101 ----- 1.411 6.283 0.037 RESID 251 (Q): -0.411 -0.130 0.890 0.694 -0.234 -0.208 RESID 252 (T): 0.114 0.007 ----- -0.886 -0.012 0.697 RESID 253 (L): 3.563 0.067 -0.129 1.940 1.602 1.151 RESID 254 (L): -1.320 0.299 ----- -0.846 -0.732 0.135 RESID 255 (T): -0.687 0.079 -0.898 -0.979 0.026 -0.296 RESID 256 (T): 1.955 -0.131 -1.049 1.454 0.256 0.232 RESID 257 (F): 1.226 -0.204 ----- 1.921 0.461 0.238 RESID 258 (G): -1.210 ----- -1.237 0.696 ----- 0.464 RESID 259 (S): -1.931 -0.054 0.511 -1.222 0.048 -0.087 RESID 260 (L): -1.229 -0.130 ----- 0.257 -1.313 1.961 RESID 261 (E): 0.381 -0.465 -1.120 0.668 1.201 -0.797 RESID 262 (Q): 0.067 0.063 0.956 0.528 1.550 -0.438 RESID 263 (L): 2.080 -0.877 -1.061 1.245 0.459 -0.057 RESID 264 (I): -2.213 -0.486 ----- 1.906 0.688 0.138 RESID 265 (A): -3.031 -0.078 0.634 0.463 -0.113 -0.527 RESID 266 (A): 0.879 0.048 1.851 1.283 -0.289 -0.084 RESID 267 (S): 1.157 -0.397 ----- 0.227 0.394 0.516 RESID 268 (R): 0.619 -0.585 0.386 0.333 -0.408 -0.150 RESID 269 (E): -0.536 -0.252 0.079 1.068 0.516 -0.204 RESID 270 (D): -0.650 -0.115 1.693 -0.297 0.404 -0.097 RESID 271 (L): 0.274 -0.247 0.062 0.963 0.448 -0.276 RESID 272 (A): -1.843 -0.485 0.036 0.635 -1.547 0.075 RESID 273 (L): -1.788 0.007 1.296 -0.744 -0.130 -0.020 RESID 274 (C): 2.360 0.429 -0.022 0.138 -1.040 0.079 RESID 275 (P): ----- -0.044 0.034 0.503 0.553 ----- RESID 276 (G): -1.360 ----- -0.249 -0.607 ----- -0.017 RESID 277 (L): 3.314 -0.099 0.715 0.791 -1.700 0.147 RESID 278 (G): 1.126 ----- -0.175 -0.500 ----- 0.469 RESID 279 (P): ----- -0.192 ----- 0.991 -0.673 ----- RESID 280 (Q): ----- 0.136 ----- 0.016 0.394 ----- RESID 281 (K): 0.700 -0.198 -0.269 0.668 2.283 0.511 RESID 282 (A): -4.416 -0.155 -0.932 0.243 0.502 0.146 RESID 283 (R): -1.612 -0.176 -1.797 1.161 -0.043 -0.149 RESID 284 (R): -1.861 -0.073 0.499 1.780 0.917 -0.413 RESID 285 (L): -2.225 0.212 -2.247 -0.714 0.408 -0.271 RESID 286 (F): -0.605 -0.299 1.762 1.562 0.225 0.257 RESID 287 (D): -0.285 0.239 0.545 -0.319 -1.536 0.918 RESID 288 (V): 6.375 -0.241 -1.763 1.300 -0.874 -0.166 RESID 289 (L): -3.095 -0.488 -2.563 -1.067 -0.484 -0.614 RESID 290 (H): -3.624 -0.086 -0.206 0.243 -1.091 -0.088 RESID 291 (E): 5.042 -0.116 -2.268 1.861 0.016 0.780 RESID 292 (P): ----- 0.561 ----- -0.235 -0.544 ----- RESID 293 (F): -3.483 0.228 0.957 1.179 1.790 -0.133 RESID 294 (L): -0.180 0.255 -0.643 -0.491 1.006 0.289 RESID 295 (K): 8.510 0.259 0.667 -1.533 2.323 0.211 RESID 296 (V): -1.584 0.215 0.379 -0.045 0.069 0.675 RESID 297 (P): ----- -0.170 0.837 0.966 -0.916 ----- RESID 298 (G): 0.768 ----- 0.178 -0.927 ----- -0.083 RESID 299 (G): 1.561 ----- 0.769 0.775 ----- 0.333 RESID 300 (L): -3.839 0.097 -0.858 -1.891 -0.086 0.184 RESID 301 (E): 3.427 0.091 0.021 -0.770 0.148 0.117 RESID 302 (H): 2.156 -0.280 0.205 1.427 -0.615 0.287 DATA CS_STAT_INFO N RMS: 2.792 ppm Count: 84 Average Difference: -0.444 +/- 2.773 ppm DATA CS_STAT_INFO HA RMS: 0.288 ppm Count: 94 Average Difference: 0.031 +/- 0.288 ppm DATA CS_STAT_INFO C RMS: 1.048 ppm Count: 73 Average Difference: 0.107 +/- 1.050 ppm DATA CS_STAT_INFO CA RMS: 1.352 ppm Count: 90 Average Difference: -0.052 +/- 1.359 ppm DATA CS_STAT_INFO CB RMS: 1.183 ppm Count: 84 Average Difference: -0.187 +/- 1.175 ppm DATA CS_STAT_INFO HN RMS: 0.470 ppm Count: 85 Average Difference: -0.138 +/- 0.452 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 213 (I): N 123.936 123.936 124.334 -0.398 RESID 213 (I): HA 4.174 4.174 4.369 -0.195 RESID 213 (I): C 175.933 175.933 175.397 0.536 RESID 213 (I): CA 60.955 60.955 60.818 0.137 RESID 213 (I): CB 38.605 38.605 38.975 -0.370 RESID 213 (I): H 8.501 8.501 8.172 0.329 RESID 214 (R): N 126.456 126.456 125.582 0.874 RESID 214 (R): HA 4.421 4.421 4.642 -0.221 RESID 214 (R): C 175.884 175.884 175.771 0.113 RESID 214 (R): CA 55.888 55.888 55.682 0.206 RESID 214 (R): CB 30.889 30.889 31.307 -0.418 RESID 214 (R): H 8.578 8.578 8.542 0.036 RESID 215 (R): N 123.448 123.448 121.064 2.384 RESID 215 (R): HA 4.314 4.314 4.442 -0.128 RESID 215 (R): C 175.825 175.825 176.339 -0.514 RESID 215 (R): CA 55.983 55.983 56.221 -0.238 RESID 215 (R): CB 30.933 30.933 31.318 -0.385 RESID 215 (R): H 8.566 8.566 8.710 -0.144 RESID 216 (R): N 122.366 122.366 121.817 0.549 RESID 216 (R): HA 4.373 4.373 4.342 0.031 RESID 216 (R): C 175.759 175.759 175.427 0.332 RESID 216 (R): CA 55.992 55.992 57.220 -1.228 RESID 216 (R): CB 30.981 30.981 29.243 1.738 RESID 216 (R): H 8.487 8.487 8.364 0.123 RESID 217 (Y): N 121.206 121.206 121.745 -0.539 RESID 217 (Y): HA 4.625 4.625 4.597 0.028 RESID 217 (Y): C 175.276 175.276 173.975 1.301 RESID 217 (Y): CA 57.594 57.594 57.952 -0.357 RESID 217 (Y): CB 39.016 39.016 39.613 -0.597 RESID 217 (Y): H 8.400 8.400 8.378 0.022 RESID 218 (N): N 120.537 120.537 120.132 0.405 RESID 218 (N): HA 4.754 4.754 4.890 -0.136 RESID 218 (N): C 175.283 175.283 176.939 -1.656 RESID 218 (N): CA 52.790 52.790 52.702 0.088 RESID 218 (N): CB 38.963 38.963 39.163 -0.200 RESID 218 (N): H 8.596 8.596 7.951 0.645 RESID 219 (M): N 121.169 121.169 120.593 0.576 RESID 219 (M): HA 4.340 4.340 4.162 0.178 RESID 219 (M): C 176.606 176.606 176.817 -0.211 RESID 219 (M): CA 56.627 56.627 58.212 -1.585 RESID 219 (M): CB 32.148 32.148 32.300 -0.152 RESID 219 (M): H 8.497 8.497 8.527 -0.030 RESID 220 (A): N 122.833 122.833 122.049 0.784 RESID 220 (A): HA 4.238 4.238 4.054 0.184 RESID 220 (A): C 178.397 178.397 179.248 -0.851 RESID 220 (A): CA 53.666 53.666 54.824 -1.158 RESID 220 (A): CB 18.820 18.820 17.565 1.255 RESID 220 (A): H 8.360 8.360 8.306 0.054 RESID 221 (D): N 118.716 118.716 119.438 -0.722 RESID 221 (D): HA 4.539 4.539 4.437 0.102 RESID 221 (D): C 177.103 177.103 178.126 -1.023 RESID 221 (D): CA 55.298 55.298 57.198 -1.900 RESID 221 (D): CB 40.841 40.841 41.097 -0.256 RESID 221 (D): H 8.148 8.148 7.733 0.415 RESID 222 (L): N 121.512 121.512 120.232 1.280 RESID 222 (L): HA 4.274 4.274 4.132 0.142 RESID 222 (L): C 178.323 178.323 179.242 -0.919 RESID 222 (L): CA 56.407 56.407 57.387 -0.980 RESID 222 (L): CB 41.914 41.914 41.058 0.856 RESID 222 (L): H 8.061 8.061 7.367 0.694 RESID 223 (L): N 120.847 120.847 121.113 -0.266 RESID 223 (L): HA 4.289 4.289 3.950 0.339 RESID 223 (L): C 178.216 178.216 178.673 -0.457 RESID 223 (L): CA 56.268 56.268 58.009 -1.741 RESID 223 (L): CB 41.785 41.785 41.669 0.116 RESID 223 (L): H 8.125 8.125 8.384 -0.259 RESID 224 (M): N 119.639 119.639 118.535 1.104 RESID 224 (M): C 177.185 177.185 177.913 -0.728 RESID 224 (M): CA 56.521 56.521 59.488 -2.967 RESID 224 (M): CB 33.235 33.235 32.176 1.059 RESID 224 (M): H 8.120 8.120 8.226 -0.106 RESID 225 (E): N 121.352 121.352 119.316 2.036 RESID 225 (E): HA 4.258 4.258 3.963 0.294 RESID 225 (E): CA 57.389 57.389 59.736 -2.347 RESID 225 (E): CB 29.980 29.980 29.494 0.486 RESID 225 (E): H 8.439 8.439 7.888 0.551 RESID 226 (K): N 121.603 121.603 119.256 2.347 RESID 226 (K): HA 4.339 4.339 4.162 0.177 RESID 226 (K): C 176.938 176.938 179.336 -2.398 RESID 226 (K): CA 57.020 57.020 57.768 -0.748 RESID 226 (K): CB 32.695 32.695 31.879 0.816 RESID 226 (K): H 8.296 8.296 7.546 0.750 RESID 227 (L): N 122.519 122.519 121.041 1.478 RESID 227 (L): HA 4.341 4.341 3.998 0.343 RESID 227 (L): C 178.318 178.318 178.844 -0.526 RESID 227 (L): CA 56.151 56.151 58.397 -2.246 RESID 227 (L): CB 42.171 42.171 41.042 1.129 RESID 227 (L): H 8.272 8.272 8.666 -0.394 RESID 228 (E): N 120.802 120.802 117.952 2.850 RESID 228 (E): HA 4.078 4.078 3.853 0.225 RESID 228 (E): C 178.315 178.315 178.792 -0.477 RESID 228 (E): CA 57.718 57.718 59.343 -1.625 RESID 228 (E): CB 30.110 30.110 28.743 1.367 RESID 228 (E): H 8.341 8.341 8.354 -0.013 RESID 229 (Q): N 120.935 120.935 120.364 0.571 RESID 229 (Q): HA 4.265 4.265 3.973 0.292 RESID 229 (Q): CA 57.280 57.280 59.002 -1.722 RESID 229 (Q): CB 29.470 29.470 28.645 0.825 RESID 229 (Q): H 8.516 8.516 8.033 0.483 RESID 230 (D): N 118.703 118.703 120.434 -1.731 RESID 230 (D): HA 4.606 4.606 4.511 0.095 RESID 230 (D): CA 55.923 55.923 56.843 -0.920 RESID 230 (D): H 8.194 8.194 7.944 0.251 RESID 231 (L): HA 4.318 4.318 4.021 0.297 RESID 231 (L): CA 58.827 58.827 58.162 0.665 RESID 231 (L): CB 42.389 42.389 41.889 0.500 RESID 231 (L): H 8.306 8.306 8.447 -0.141 RESID 232 (V): N 117.552 117.552 118.155 -0.603 RESID 232 (V): HA 3.288 3.288 3.550 -0.262 RESID 232 (V): C 179.588 179.588 177.617 1.971 RESID 232 (V): CA 66.798 66.798 66.888 -0.090 RESID 232 (V): CB 31.123 31.123 31.571 -0.448 RESID 232 (V): H 8.179 8.179 8.598 -0.419 RESID 233 (S): N 118.690 118.690 116.877 1.813 RESID 233 (S): HA 4.062 4.062 4.206 -0.144 RESID 233 (S): CA 57.294 57.294 61.660 -4.366 RESID 233 (S): CB 62.341 62.341 62.295 0.046 RESID 233 (S): H 8.404 8.404 7.914 0.490 RESID 234 (R): N 121.871 121.871 122.042 -0.171 RESID 234 (R): HA 4.305 4.305 4.187 0.118 RESID 234 (R): C 179.906 179.906 178.776 1.130 RESID 234 (R): CA 58.256 58.256 58.173 0.083 RESID 234 (R): CB 29.983 29.983 29.552 0.431 RESID 234 (R): H 8.311 8.311 8.236 0.075 RESID 235 (V): N 122.011 122.011 120.127 1.884 RESID 235 (V): HA 3.836 3.836 3.647 0.189 RESID 235 (V): C 178.328 178.328 177.878 0.450 RESID 235 (V): CA 67.740 67.740 66.650 1.090 RESID 235 (V): CB 31.402 31.402 31.264 0.138 RESID 235 (V): H 9.125 9.125 8.326 0.799 RESID 236 (T): N 117.768 117.768 117.674 0.094 RESID 236 (T): HA 3.885 3.885 3.886 -0.001 RESID 236 (T): C 175.954 175.954 176.652 -0.698 RESID 236 (T): CA 67.753 67.753 67.723 0.030 RESID 236 (T): CB 68.266 68.266 68.546 -0.280 RESID 236 (T): H 8.283 8.283 8.469 -0.186 RESID 237 (E): N 121.497 121.497 121.501 -0.004 RESID 237 (E): HA 3.926 3.926 3.939 -0.013 RESID 237 (E): C 178.530 178.530 179.026 -0.496 RESID 237 (E): CA 59.641 59.641 59.543 0.098 RESID 237 (E): CB 29.328 29.328 29.409 -0.081 RESID 237 (E): H 8.063 8.063 8.149 -0.086 RESID 238 (C): N 115.392 115.392 118.147 -2.755 RESID 238 (C): HA 3.668 3.668 4.137 -0.469 RESID 238 (C): C 176.940 176.940 177.298 -0.358 RESID 238 (C): CA 63.692 63.692 64.672 -0.980 RESID 238 (C): CB 25.734 25.734 27.165 -1.431 RESID 238 (C): H 7.445 7.445 8.366 -0.921 RESID 239 (L): N 120.825 120.825 120.132 0.693 RESID 239 (L): HA 4.031 4.031 4.109 -0.078 RESID 239 (L): C 177.743 177.743 179.551 -1.808 RESID 239 (L): CA 58.748 58.748 58.073 0.675 RESID 239 (L): CB 41.639 41.639 41.104 0.535 RESID 239 (L): H 8.436 8.436 8.488 -0.052 RESID 240 (T): N 103.045 103.045 112.208 -9.163 RESID 240 (T): HA 4.392 4.392 4.419 -0.027 RESID 240 (T): C 176.271 176.271 176.015 0.256 RESID 240 (T): CA 63.086 63.086 65.097 -2.011 RESID 240 (T): CB 68.947 68.947 68.718 0.229 RESID 240 (T): H 8.104 8.104 8.122 -0.018 RESID 241 (T): N 112.096 112.096 113.101 -1.005 RESID 241 (T): HA 4.280 4.280 4.175 0.105 RESID 241 (T): C 175.165 175.165 175.224 -0.059 RESID 241 (T): CA 64.388 64.388 63.880 0.508 RESID 241 (T): CB 70.189 70.189 69.045 1.144 RESID 241 (T): H 7.548 7.548 7.404 0.144 RESID 242 (V): N 124.601 124.601 124.086 0.515 RESID 242 (V): HA 3.975 3.975 4.069 -0.094 RESID 242 (V): C 175.733 175.733 177.393 -1.660 RESID 242 (V): CA 62.642 62.642 62.835 -0.193 RESID 242 (V): CB 30.538 30.538 32.376 -1.838 RESID 242 (V): H 7.697 7.697 7.480 0.217 RESID 243 (K): N 128.545 128.545 129.183 -0.638 RESID 243 (K): HA 4.035 4.035 4.013 0.022 RESID 243 (K): C 177.865 177.865 176.592 1.273 RESID 243 (K): CA 58.658 58.658 59.195 -0.537 RESID 243 (K): CB 32.251 32.251 31.850 0.401 RESID 243 (K): H 8.505 8.505 8.856 -0.351 RESID 244 (S): N 119.187 119.187 114.399 4.788 RESID 244 (S): HA 4.128 4.128 4.575 -0.447 RESID 244 (S): CA 61.614 61.614 58.608 3.006 RESID 244 (S): CB 63.744 63.744 63.585 0.159 RESID 244 (S): H 8.803 8.803 7.974 0.829 RESID 245 (V): N 126.055 126.055 123.262 2.793 RESID 245 (V): HA 4.293 4.293 4.440 -0.147 RESID 245 (V): C 175.540 175.540 175.210 0.330 RESID 245 (V): CA 63.466 63.466 62.107 1.359 RESID 245 (V): CB 30.417 30.417 32.124 -1.707 RESID 245 (V): H 8.309 8.309 7.758 0.551 RESID 246 (N): N 126.742 126.742 127.160 -0.418 RESID 246 (N): HA 5.160 5.160 4.853 0.307 RESID 246 (N): C 177.384 177.384 175.995 1.389 RESID 246 (N): CA 51.109 51.109 51.823 -0.714 RESID 246 (N): CB 40.766 40.766 41.003 -0.237 RESID 246 (N): H 9.199 9.199 8.649 0.550 RESID 247 (K): N 118.492 118.492 120.708 -2.216 RESID 247 (K): HA 3.895 3.895 4.118 -0.223 RESID 247 (K): C 178.943 178.943 178.716 0.227 RESID 247 (K): CA 60.542 60.542 60.209 0.333 RESID 247 (K): CB 32.102 32.102 32.308 -0.206 RESID 247 (K): H 8.651 8.651 8.613 0.038 RESID 248 (T): N 119.277 119.277 113.183 6.094 RESID 248 (T): HA 4.039 4.039 4.300 -0.261 RESID 248 (T): CA 66.538 66.538 65.020 1.518 RESID 248 (T): CB 68.148 68.148 68.211 -0.063 RESID 248 (T): H 8.176 8.176 7.896 0.280 RESID 249 (D): N 124.062 124.062 121.364 2.698 RESID 249 (D): HA 4.353 4.353 4.425 -0.072 RESID 249 (D): C 178.531 178.531 178.193 0.338 RESID 249 (D): CA 57.049 57.049 57.973 -0.924 RESID 249 (D): CB 41.278 41.278 40.775 0.503 RESID 249 (D): H 8.638 8.638 8.240 0.398 RESID 250 (S): N 113.611 113.611 116.051 -2.440 RESID 250 (S): HA 3.980 3.980 4.049 -0.069 RESID 250 (S): CA 62.812 62.812 61.912 0.900 RESID 250 (S): CB 69.373 69.373 63.367 6.006 RESID 250 (S): H 8.257 8.257 8.190 0.067 RESID 251 (Q): N 120.288 120.288 119.128 1.160 RESID 251 (Q): HA 3.950 3.950 4.058 -0.108 RESID 251 (Q): C 178.815 178.815 177.999 0.816 RESID 251 (Q): CA 59.334 59.334 58.642 0.692 RESID 251 (Q): CB 27.866 27.866 28.145 -0.279 RESID 251 (Q): H 7.813 7.813 8.404 -0.591 RESID 252 (T): N 117.484 117.484 117.678 -0.194 RESID 252 (T): HA 4.030 4.030 4.025 0.005 RESID 252 (T): CA 66.031 66.031 66.335 -0.304 RESID 252 (T): CB 68.304 68.304 68.538 -0.234 RESID 252 (T): H 8.338 8.338 7.570 0.768 RESID 253 (L): N 125.619 125.619 121.705 3.914 RESID 253 (L): HA 4.115 4.115 4.026 0.089 RESID 253 (L): C 178.697 178.697 178.621 0.076 RESID 253 (L): CA 58.994 58.994 57.706 1.288 RESID 253 (L): CB 42.185 42.185 41.353 0.832 RESID 253 (L): H 8.713 8.713 7.588 1.125 RESID 254 (L): N 118.472 118.472 119.239 -0.767 RESID 254 (L): HA 4.304 4.304 4.002 0.302 RESID 254 (L): CA 57.430 57.430 57.593 -0.163 RESID 254 (L): CB 41.043 41.043 41.855 -0.812 RESID 254 (L): H 8.357 8.357 8.008 0.349 RESID 255 (T): N 111.266 111.266 110.959 0.307 RESID 255 (T): HA 4.181 4.181 4.098 0.083 RESID 255 (T): C 175.525 175.525 176.215 -0.690 RESID 255 (T): CA 64.715 64.715 65.118 -0.403 RESID 255 (T): CB 68.863 68.863 68.938 -0.075 RESID 255 (T): H 7.962 7.962 8.016 -0.054 RESID 256 (T): N 117.728 117.728 115.177 2.551 RESID 256 (T): HA 3.929 3.929 4.038 -0.109 RESID 256 (T): C 174.296 174.296 175.281 -0.985 RESID 256 (T): CA 66.052 66.052 64.445 1.607 RESID 256 (T): CB 69.328 69.328 68.842 0.486 RESID 256 (T): H 7.800 7.800 7.456 0.344 RESID 257 (F): N 118.198 118.198 116.675 1.523 RESID 257 (F): HA 4.626 4.626 4.802 -0.176 RESID 257 (F): CA 59.201 59.201 56.626 2.575 RESID 257 (F): CB 40.514 40.514 40.247 0.267 RESID 257 (F): H 8.217 8.217 7.778 0.439 RESID 258 (G): N 107.174 107.174 108.776 -1.602 RESID 258 (G): C 172.689 172.689 173.844 -1.155 RESID 258 (G): CA 47.182 47.182 46.120 1.062 RESID 258 (G): H 8.279 8.279 7.836 0.443 RESID 259 (S): N 110.957 110.957 113.287 -2.330 RESID 259 (S): HA 4.604 4.604 4.761 -0.157 RESID 259 (S): C 174.484 174.484 173.776 0.708 RESID 259 (S): CA 55.946 55.946 56.182 -0.236 RESID 259 (S): CB 66.156 66.156 65.082 1.073 RESID 259 (S): H 7.560 7.560 7.692 -0.132 RESID 260 (L): N 124.466 124.466 124.968 -0.502 RESID 260 (L): HA 4.164 4.164 4.531 -0.367 RESID 260 (L): CA 57.763 57.763 56.881 0.882 RESID 260 (L): CB 40.402 40.402 42.708 -2.306 RESID 260 (L): H 10.469 10.469 8.665 1.804 RESID 261 (E): N 118.605 118.605 119.631 -1.026 RESID 261 (E): HA 3.449 3.449 3.858 -0.409 RESID 261 (E): C 177.548 177.548 178.548 -1.000 RESID 261 (E): CA 60.038 60.038 59.989 0.049 RESID 261 (E): CB 29.792 29.792 29.283 0.509 RESID 261 (E): H 8.022 8.022 8.211 -0.189 RESID 262 (Q): N 117.616 117.616 118.283 -0.667 RESID 262 (Q): HA 4.102 4.102 3.991 0.111 RESID 262 (Q): C 178.041 178.041 177.793 0.248 RESID 262 (Q): CA 58.323 58.323 57.940 0.383 RESID 262 (Q): CB 29.370 29.370 28.023 1.347 RESID 262 (Q): H 7.821 7.821 7.702 0.119 RESID 263 (L): N 122.354 122.354 120.352 2.002 RESID 263 (L): HA 3.234 3.234 4.193 -0.959 RESID 263 (L): C 177.994 177.994 178.957 -0.963 RESID 263 (L): CA 58.293 58.293 57.039 1.254 RESID 263 (L): CB 42.457 42.457 41.860 0.597 RESID 263 (L): H 7.695 7.695 7.427 0.268 RESID 264 (I): N 117.795 117.795 120.415 -2.620 RESID 264 (I): HA 3.325 3.325 3.833 -0.508 RESID 264 (I): CA 64.763 64.763 62.927 1.836 RESID 264 (I): CB 38.056 38.056 37.430 0.626 RESID 264 (I): H 8.336 8.336 8.524 -0.188 RESID 265 (A): N 117.638 117.638 120.519 -2.881 RESID 265 (A): HA 4.237 4.237 4.154 0.083 RESID 265 (A): C 177.359 177.359 176.803 0.556 RESID 265 (A): CA 52.409 52.409 52.262 0.147 RESID 265 (A): CB 19.047 19.047 19.004 0.043 RESID 265 (A): H 7.208 7.208 7.952 -0.744 RESID 266 (A): N 122.167 122.167 120.509 1.658 RESID 266 (A): HA 4.370 4.370 4.387 -0.017 RESID 266 (A): C 177.988 177.988 176.317 1.671 RESID 266 (A): CA 52.459 52.459 51.037 1.422 RESID 266 (A): CB 19.779 19.779 19.598 0.181 RESID 266 (A): H 7.123 7.123 7.176 -0.053 RESID 267 (S): N 118.003 118.003 118.696 -0.693 RESID 267 (S): HA 4.584 4.584 4.945 -0.361 RESID 267 (S): CA 56.929 56.929 57.118 -0.189 RESID 267 (S): CB 65.366 65.366 64.772 0.594 RESID 267 (S): H 9.146 9.146 9.188 -0.042 RESID 268 (R): N 121.004 121.004 121.696 -0.692 RESID 268 (R): HA 3.498 3.498 3.923 -0.425 RESID 268 (R): C 178.710 178.710 178.484 0.226 RESID 268 (R): CA 60.221 60.221 60.245 -0.024 RESID 268 (R): CB 29.435 29.435 29.717 -0.282 RESID 268 (R): H 8.466 8.466 8.520 -0.054 RESID 269 (E): N 117.760 117.760 117.038 0.722 RESID 269 (E): HA 3.887 3.887 4.098 -0.211 RESID 269 (E): C 178.429 178.429 178.262 0.167 RESID 269 (E): CA 59.913 59.913 58.884 1.029 RESID 269 (E): CB 28.920 28.920 28.858 0.062 RESID 269 (E): H 8.391 8.391 8.800 -0.409 RESID 270 (D): N 119.993 119.993 121.105 -1.112 RESID 270 (D): HA 4.435 4.435 4.573 -0.138 RESID 270 (D): C 180.203 180.203 178.803 1.400 RESID 270 (D): CA 56.936 56.936 57.080 -0.144 RESID 270 (D): CB 40.768 40.768 41.055 -0.287 RESID 270 (D): H 8.030 8.030 7.739 0.291 RESID 271 (L): N 119.376 119.376 119.148 0.228 RESID 271 (L): HA 4.188 4.188 4.539 -0.351 RESID 271 (L): C 178.277 178.277 178.070 0.207 RESID 271 (L): CA 58.252 58.252 56.944 1.308 RESID 271 (L): CB 42.541 42.541 42.222 0.319 RESID 271 (L): H 8.100 8.100 8.372 -0.272 RESID 272 (A): N 117.966 117.966 119.434 -1.468 RESID 272 (A): HA 3.861 3.861 4.594 -0.733 RESID 272 (A): C 178.564 178.564 178.643 -0.079 RESID 272 (A): CA 53.953 53.953 53.106 0.847 RESID 272 (A): CB 17.955 17.955 19.412 -1.457 RESID 272 (A): H 7.845 7.845 7.434 0.411 RESID 273 (L): N 117.170 117.170 119.019 -1.849 RESID 273 (L): HA 4.276 4.276 4.315 -0.039 RESID 273 (L): C 177.959 177.959 176.433 1.526 RESID 273 (L): CA 54.983 54.983 56.058 -1.075 RESID 273 (L): CB 42.333 42.333 42.667 -0.334 RESID 273 (L): H 7.423 7.423 7.439 -0.016 RESID 274 (C): N 122.698 122.698 119.650 3.048 RESID 274 (C): HA 4.543 4.543 4.173 0.370 RESID 274 (C): C 173.427 173.427 173.210 0.217 RESID 274 (C): CA 58.375 58.375 58.190 0.185 RESID 274 (C): CB 26.976 26.976 26.250 0.726 RESID 274 (C): H 7.713 7.713 7.680 0.033 RESID 275 (P): HA 4.273 4.273 4.264 0.009 RESID 275 (P): C 177.271 177.271 177.353 -0.082 RESID 275 (P): CA 64.514 64.514 63.779 0.736 RESID 275 (P): CB 31.767 31.767 31.391 0.376 RESID 276 (G): N 111.211 111.211 112.938 -1.727 RESID 276 (G): C 174.184 174.184 174.090 0.094 RESID 276 (G): CA 45.670 45.670 46.126 -0.456 RESID 276 (G): H 8.757 8.757 8.724 0.033 RESID 277 (L): N 123.822 123.822 120.667 3.155 RESID 277 (L): HA 4.392 4.392 4.661 -0.269 RESID 277 (L): C 177.650 177.650 175.796 1.854 RESID 277 (L): CA 56.240 56.240 55.023 1.217 RESID 277 (L): CB 42.026 42.026 43.850 -1.824 RESID 277 (L): H 7.757 7.757 7.591 0.166 RESID 278 (G): N 107.079 107.079 105.536 1.543 RESID 278 (G): C 172.133 172.133 172.073 0.060 RESID 278 (G): CA 44.655 44.655 45.150 -0.495 RESID 278 (G): H 8.349 8.349 7.868 0.481 RESID 279 (P): HA 4.234 4.234 4.533 -0.299 RESID 279 (P): CA 65.293 65.293 64.019 1.274 RESID 279 (P): CB 31.886 31.886 32.730 -0.844 RESID 280 (Q): HA 4.248 4.248 4.202 0.046 RESID 280 (Q): CA 59.258 59.258 58.831 0.427 RESID 280 (Q): CB 28.178 28.178 27.638 0.540 RESID 281 (K): N 120.656 120.656 119.073 1.583 RESID 281 (K): HA 3.844 3.844 4.120 -0.276 RESID 281 (K): C 178.247 178.247 178.457 -0.210 RESID 281 (K): CA 60.208 60.208 58.479 1.729 RESID 281 (K): CB 33.451 33.451 31.487 1.964 RESID 281 (K): H 8.643 8.643 8.422 0.221 RESID 282 (A): N 117.707 117.707 122.271 -4.564 RESID 282 (A): HA 3.869 3.869 3.994 -0.125 RESID 282 (A): C 178.746 178.746 179.488 -0.742 RESID 282 (A): CA 55.582 55.582 55.314 0.268 RESID 282 (A): CB 18.835 18.835 18.314 0.521 RESID 282 (A): H 7.757 7.757 7.760 -0.003 RESID 283 (R): N 116.840 116.840 118.208 -1.368 RESID 283 (R): HA 3.882 3.882 4.074 -0.192 RESID 283 (R): C 177.481 177.481 179.231 -1.750 RESID 283 (R): CA 59.800 59.800 58.454 1.346 RESID 283 (R): CB 29.546 29.546 29.392 0.154 RESID 283 (R): H 7.676 7.676 7.606 0.070 RESID 284 (R): N 117.269 117.269 119.328 -2.059 RESID 284 (R): HA 4.189 4.189 4.180 0.009 RESID 284 (R): C 179.412 179.412 178.925 0.487 RESID 284 (R): CA 59.349 59.349 58.102 1.247 RESID 284 (R): CB 30.477 30.477 29.549 0.928 RESID 284 (R): H 7.763 7.763 7.987 -0.225 RESID 285 (L): N 119.222 119.222 120.705 -1.483 RESID 285 (L): HA 4.169 4.169 3.990 0.179 RESID 285 (L): C 176.666 176.666 179.092 -2.426 RESID 285 (L): CA 57.716 57.716 58.227 -0.512 RESID 285 (L): CB 42.185 42.185 41.876 0.309 RESID 285 (L): H 8.380 8.380 8.617 -0.237 RESID 286 (F): N 118.854 118.854 119.516 -0.662 RESID 286 (F): HA 3.850 3.850 4.118 -0.268 RESID 286 (F): C 179.210 179.210 177.349 1.861 RESID 286 (F): CA 63.079 63.079 61.456 1.623 RESID 286 (F): CB 39.430 39.430 39.178 0.252 RESID 286 (F): H 8.647 8.647 8.490 0.157 RESID 287 (D): N 119.341 119.341 119.523 -0.182 RESID 287 (D): HA 4.611 4.611 4.314 0.297 RESID 287 (D): C 178.829 178.829 178.172 0.657 RESID 287 (D): CA 57.648 57.648 57.886 -0.238 RESID 287 (D): CB 39.437 39.437 40.905 -1.468 RESID 287 (D): H 8.803 8.803 7.822 0.981 RESID 288 (V): N 121.334 121.334 115.117 6.217 RESID 288 (V): HA 3.596 3.596 3.787 -0.191 RESID 288 (V): C 175.922 175.922 177.605 -1.683 RESID 288 (V): CA 67.133 67.133 65.832 1.301 RESID 288 (V): CB 30.952 30.952 31.779 -0.827 RESID 288 (V): H 7.898 7.898 7.628 0.270 RESID 289 (L): N 113.845 113.845 116.745 -2.900 RESID 289 (L): HA 3.580 3.580 4.058 -0.478 RESID 289 (L): C 175.067 175.067 177.637 -2.570 RESID 289 (L): CA 55.429 55.429 56.415 -0.986 RESID 289 (L): CB 41.670 41.670 42.130 -0.460 RESID 289 (L): H 7.133 7.133 7.620 -0.487 RESID 290 (H): N 110.324 110.324 114.081 -3.757 RESID 290 (H): HA 4.445 4.445 4.475 -0.030 RESID 290 (H): C 175.218 175.218 175.410 -0.192 RESID 290 (H): CA 56.054 56.054 55.854 0.200 RESID 290 (H): CB 30.283 30.283 31.188 -0.905 RESID 290 (H): H 7.344 7.344 7.404 -0.060 RESID 291 (E): N 126.466 126.466 121.014 5.452 RESID 291 (E): HA 4.442 4.442 4.520 -0.078 RESID 291 (E): C 172.740 172.740 175.008 -2.268 RESID 291 (E): CA 55.506 55.506 53.819 1.687 RESID 291 (E): CB 29.627 29.627 29.698 -0.071 RESID 291 (E): H 8.896 8.896 7.936 0.960 RESID 292 (P): HA 4.709 4.709 4.185 0.524 RESID 292 (P): CA 61.807 61.807 62.025 -0.218 RESID 292 (P): CB 31.722 31.722 32.365 -0.643 RESID 293 (F): N 117.379 117.379 118.890 -1.511 RESID 293 (F): HA 4.544 4.544 4.362 0.182 RESID 293 (F): C 177.464 177.464 176.773 0.691 RESID 293 (F): CA 61.451 61.451 59.890 1.561 RESID 293 (F): CB 40.333 40.333 38.640 1.693 RESID 293 (F): H 7.937 7.937 8.072 -0.135 RESID 294 (L): N 116.675 116.675 117.281 -0.606 RESID 294 (L): HA 4.732 4.732 4.445 0.287 RESID 294 (L): C 176.724 176.724 177.776 -1.052 RESID 294 (L): CA 54.095 54.095 54.533 -0.438 RESID 294 (L): CB 42.219 42.219 41.388 0.831 RESID 294 (L): H 8.218 8.218 7.927 0.291 RESID 295 (K): N 121.803 121.803 115.934 5.869 RESID 295 (K): HA 4.162 4.162 3.887 0.275 RESID 295 (K): C 176.701 176.701 175.374 1.327 RESID 295 (K): CA 57.369 57.369 58.372 -1.003 RESID 295 (K): CB 33.199 33.199 31.469 1.730 RESID 295 (K): H 8.133 8.133 7.642 0.491 RESID 296 (V): N 122.162 122.162 122.266 -0.104 RESID 296 (V): HA 4.446 4.446 4.368 0.078 RESID 296 (V): C 174.315 174.315 173.821 0.494 RESID 296 (V): CA 59.430 59.430 59.610 -0.180 RESID 296 (V): CB 32.830 32.830 32.638 0.192 RESID 296 (V): H 8.307 8.307 7.796 0.511 RESID 297 (P): HA 4.433 4.433 4.603 -0.170 RESID 297 (P): C 177.516 177.516 176.965 0.551 RESID 297 (P): CA 63.390 63.390 62.254 1.136 RESID 297 (P): CB 32.062 32.062 32.775 -0.713 RESID 298 (G): N 109.482 109.482 106.957 2.525 RESID 298 (G): C 174.776 174.776 173.459 1.317 RESID 298 (G): CA 45.311 45.311 44.672 0.639 RESID 298 (G): H 8.595 8.595 8.686 -0.091 RESID 299 (G): N 108.802 108.802 107.582 1.220 RESID 299 (G): C 174.255 174.255 173.455 0.800 RESID 299 (G): CA 45.324 45.324 44.773 0.551 RESID 299 (G): H 8.432 8.432 7.548 0.884 RESID 300 (L): N 121.362 121.362 119.005 2.357 RESID 300 (L): HA 4.330 4.330 3.834 0.496 RESID 300 (L): C 177.493 177.493 178.003 -0.510 RESID 300 (L): CA 55.291 55.291 57.602 -2.311 RESID 300 (L): CB 42.214 42.214 41.097 1.117 RESID 300 (L): H 8.271 8.271 8.436 -0.165 RESID 301 (E): N 121.269 121.269 118.052 3.217 RESID 301 (E): HA 4.210 4.210 4.176 0.034 RESID 301 (E): C 176.203 176.203 177.421 -1.218 RESID 301 (E): CA 56.688 56.688 58.688 -2.000 RESID 301 (E): CB 30.066 30.066 30.021 0.045 RESID 301 (E): H 8.573 8.573 8.452 0.121 RESID 302 (H): N 119.889 119.889 110.399 9.490 RESID 302 (H): HA 4.430 4.430 4.386 0.044 RESID 302 (H): C 174.887 174.887 175.637 -0.750 RESID 302 (H): CA 56.443 56.443 56.168 0.275 RESID 302 (H): CB 30.291 30.291 29.734 0.557 RESID 302 (H): H 8.358 8.358 7.682 0.676 N HA C CA CB H RESID 214 (R): 0.874 -0.221 0.113 0.206 -0.418 0.036 RESID 215 (R): 2.384 -0.128 -0.514 -0.238 -0.385 -0.144 RESID 216 (R): 0.549 0.031 0.332 -1.228 1.738 0.123 RESID 217 (Y): -0.539 0.028 1.301 -0.357 -0.597 0.022 RESID 218 (N): 0.405 -0.136 -1.656 0.088 -0.200 0.645 RESID 219 (M): 0.576 0.178 -0.211 -1.585 -0.152 -0.030 RESID 220 (A): 0.784 0.184 -0.851 -1.158 1.255 0.054 RESID 221 (D): -0.722 0.102 -1.023 -1.900 -0.256 0.415 RESID 222 (L): 1.280 0.142 -0.919 -0.980 0.856 0.694 RESID 223 (L): -0.266 0.339 -0.457 -1.741 0.116 -0.259 RESID 224 (M): 1.104 ----- -0.728 -2.967 1.059 -0.106 RESID 225 (E): 2.036 0.294 ----- -2.347 0.486 0.551 RESID 226 (K): 2.347 0.177 -2.398 -0.748 0.816 0.750 RESID 227 (L): 1.478 0.343 -0.526 -2.246 1.129 -0.394 RESID 228 (E): 2.850 0.225 -0.477 -1.625 1.367 -0.013 RESID 229 (Q): 0.571 0.292 ----- -1.722 0.825 0.483 RESID 230 (D): -1.731 0.095 ----- -0.920 ----- 0.251 RESID 231 (L): ----- 0.297 ----- 0.665 0.500 -0.141 RESID 232 (V): -0.603 -0.262 1.971 -0.090 -0.448 -0.419 RESID 233 (S): 1.813 -0.144 ----- -4.366 0.046 0.490 RESID 234 (R): -0.171 0.118 1.130 0.083 0.431 0.075 RESID 235 (V): 1.884 0.189 0.450 1.090 0.138 0.799 RESID 236 (T): 0.094 -0.001 -0.698 0.030 -0.280 -0.186 RESID 237 (E): -0.004 -0.013 -0.496 0.098 -0.081 -0.086 RESID 238 (C): -2.755 -0.469 -0.358 -0.980 -1.431 -0.921 RESID 239 (L): 0.693 -0.078 -1.808 0.675 0.535 -0.052 RESID 240 (T): -9.163 -0.027 0.256 -2.011 0.229 -0.018 RESID 241 (T): -1.005 0.105 -0.059 0.508 1.144 0.144 RESID 242 (V): 0.515 -0.094 -1.660 -0.193 -1.838 0.217 RESID 243 (K): -0.638 0.022 1.273 -0.537 0.401 -0.351 RESID 244 (S): 4.788 -0.447 ----- 3.006 0.159 0.829 RESID 245 (V): 2.793 -0.147 0.330 1.359 -1.707 0.551 RESID 246 (N): -0.418 0.307 1.389 -0.714 -0.237 0.550 RESID 247 (K): -2.216 -0.223 0.227 0.333 -0.206 0.038 RESID 248 (T): 6.094 -0.261 ----- 1.518 -0.063 0.280 RESID 249 (D): 2.698 -0.072 0.338 -0.924 0.503 0.398 RESID 250 (S): -2.440 -0.069 ----- 0.900 6.006 0.067 RESID 251 (Q): 1.160 -0.108 0.816 0.692 -0.279 -0.591 RESID 252 (T): -0.194 0.005 ----- -0.304 -0.234 0.768 RESID 253 (L): 3.914 0.089 0.076 1.288 0.832 1.125 RESID 254 (L): -0.767 0.302 ----- -0.163 -0.812 0.349 RESID 255 (T): 0.307 0.083 -0.690 -0.403 -0.075 -0.054 RESID 256 (T): 2.551 -0.109 -0.985 1.607 0.486 0.344 RESID 257 (F): 1.523 -0.176 ----- 2.575 0.267 0.439 RESID 258 (G): -1.602 ----- -1.155 1.062 ----- 0.443 RESID 259 (S): -2.330 -0.157 0.708 -0.236 1.073 -0.132 RESID 260 (L): -0.502 -0.367 ----- 0.882 -2.306 1.804 RESID 261 (E): -1.026 -0.409 -1.000 0.049 0.509 -0.189 RESID 262 (Q): -0.667 0.111 0.248 0.383 1.347 0.119 RESID 263 (L): 2.002 -0.959 -0.963 1.254 0.597 0.268 RESID 264 (I): -2.620 -0.508 ----- 1.836 0.626 -0.188 RESID 265 (A): -2.881 0.083 0.556 0.147 0.043 -0.744 RESID 266 (A): 1.658 -0.017 1.671 1.422 0.181 -0.053 RESID 267 (S): -0.693 -0.361 ----- -0.189 0.594 -0.042 RESID 268 (R): -0.692 -0.425 0.226 -0.024 -0.282 -0.054 RESID 269 (E): 0.722 -0.211 0.167 1.029 0.062 -0.409 RESID 270 (D): -1.112 -0.138 1.400 -0.144 -0.287 0.291 RESID 271 (L): 0.228 -0.351 0.207 1.308 0.319 -0.272 RESID 272 (A): -1.468 -0.733 -0.079 0.847 -1.457 0.411 RESID 273 (L): -1.849 -0.039 1.526 -1.075 -0.334 -0.016 RESID 274 (C): 3.048 0.370 0.217 0.185 0.726 0.033 RESID 275 (P): ----- 0.009 -0.082 0.736 0.376 ----- RESID 276 (G): -1.727 ----- 0.094 -0.456 ----- 0.033 RESID 277 (L): 3.155 -0.269 1.854 1.217 -1.824 0.166 RESID 278 (G): 1.543 ----- 0.060 -0.495 ----- 0.481 RESID 279 (P): ----- -0.299 ----- 1.274 -0.844 ----- RESID 280 (Q): ----- 0.046 ----- 0.427 0.540 ----- RESID 281 (K): 1.583 -0.276 -0.210 1.729 1.964 0.221 RESID 282 (A): -4.564 -0.125 -0.742 0.268 0.521 -0.003 RESID 283 (R): -1.368 -0.192 -1.750 1.346 0.154 0.070 RESID 284 (R): -2.059 0.009 0.487 1.247 0.928 -0.225 RESID 285 (L): -1.483 0.179 -2.426 -0.512 0.309 -0.237 RESID 286 (F): -0.662 -0.268 1.861 1.623 0.252 0.157 RESID 287 (D): -0.182 0.297 0.657 -0.238 -1.468 0.981 RESID 288 (V): 6.217 -0.191 -1.683 1.301 -0.827 0.270 RESID 289 (L): -2.900 -0.478 -2.570 -0.986 -0.460 -0.487 RESID 290 (H): -3.757 -0.030 -0.192 0.200 -0.905 -0.060 RESID 291 (E): 5.452 -0.078 -2.268 1.687 -0.071 0.960 RESID 292 (P): ----- 0.524 ----- -0.218 -0.643 ----- RESID 293 (F): -1.511 0.182 0.691 1.561 1.693 -0.135 RESID 294 (L): -0.606 0.287 -1.052 -0.438 0.831 0.291 RESID 295 (K): 5.869 0.275 1.327 -1.003 1.730 0.491 RESID 296 (V): -0.104 0.078 0.494 -0.180 0.192 0.511 RESID 297 (P): ----- -0.170 0.551 1.136 -0.713 ----- RESID 298 (G): 2.525 ----- 1.317 0.639 ----- -0.091 RESID 299 (G): 1.220 ----- 0.800 0.551 ----- 0.884 RESID 300 (L): 2.357 0.496 -0.510 -2.311 1.117 -0.165 RESID 301 (E): 3.217 0.034 -1.218 -2.000 0.045 0.121 RESID 302 (H): 9.490 0.044 -0.750 0.275 0.557 0.676 DATA CS_STAT_INFO N RMS: 2.643 ppm Count: 84 Average Difference: -0.428 +/- 2.624 ppm DATA CS_STAT_INFO HA RMS: 0.273 ppm Count: 94 Average Difference: 0.008 +/- 0.274 ppm DATA CS_STAT_INFO C RMS: 1.077 ppm Count: 73 Average Difference: 0.103 +/- 1.080 ppm DATA CS_STAT_INFO CA RMS: 1.254 ppm Count: 90 Average Difference: -0.017 +/- 1.261 ppm DATA CS_STAT_INFO CB RMS: 1.072 ppm Count: 84 Average Difference: -0.192 +/- 1.061 ppm DATA CS_STAT_INFO HN RMS: 0.462 ppm Count: 85 Average Difference: -0.167 +/- 0.434 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 213 (I): N 123.936 123.936 125.287 -1.351 RESID 213 (I): HA 4.174 4.174 4.104 0.070 RESID 213 (I): C 175.933 175.933 176.084 -0.151 RESID 213 (I): CA 60.955 60.955 61.385 -0.430 RESID 213 (I): CB 38.605 38.605 38.575 0.030 RESID 213 (I): H 8.501 8.501 8.454 0.047 RESID 214 (R): N 126.456 126.456 125.309 1.147 RESID 214 (R): HA 4.421 4.421 4.343 0.078 RESID 214 (R): C 175.884 175.884 175.579 0.305 RESID 214 (R): CA 55.888 55.888 55.648 0.240 RESID 214 (R): CB 30.889 30.889 30.913 -0.024 RESID 214 (R): H 8.578 8.578 8.436 0.142 RESID 215 (R): N 123.448 123.448 124.158 -0.710 RESID 215 (R): HA 4.314 4.314 4.196 0.118 RESID 215 (R): C 175.825 175.825 176.046 -0.221 RESID 215 (R): CA 55.983 55.983 56.150 -0.167 RESID 215 (R): CB 30.933 30.933 30.276 0.657 RESID 215 (R): H 8.566 8.566 8.571 -0.005 RESID 216 (R): N 122.366 122.366 125.409 -3.043 RESID 216 (R): HA 4.373 4.373 4.046 0.327 RESID 216 (R): C 175.759 175.759 175.304 0.455 RESID 216 (R): CA 55.992 55.992 56.031 -0.039 RESID 216 (R): CB 30.981 30.981 30.087 0.894 RESID 216 (R): H 8.487 8.487 8.535 -0.048 RESID 217 (Y): N 121.206 121.206 120.456 0.750 RESID 217 (Y): HA 4.625 4.625 4.362 0.263 RESID 217 (Y): C 175.276 175.276 174.854 0.422 RESID 217 (Y): CA 57.594 57.594 58.773 -1.179 RESID 217 (Y): CB 39.016 39.016 35.986 3.030 RESID 217 (Y): H 8.400 8.400 8.216 0.184 RESID 218 (N): N 120.537 120.537 120.996 -0.459 RESID 218 (N): HA 4.754 4.754 5.183 -0.429 RESID 218 (N): C 175.283 175.283 175.996 -0.713 RESID 218 (N): CA 52.790 52.790 51.433 1.357 RESID 218 (N): CB 38.963 38.963 40.952 -1.989 RESID 218 (N): H 8.596 8.596 9.322 -0.726 RESID 219 (M): N 121.169 121.169 117.439 3.730 RESID 219 (M): HA 4.340 4.340 4.467 -0.127 RESID 219 (M): C 176.606 176.606 177.083 -0.477 RESID 219 (M): CA 56.627 56.627 58.201 -1.574 RESID 219 (M): CB 32.148 32.148 32.378 -0.230 RESID 219 (M): H 8.497 8.497 8.668 -0.171 RESID 220 (A): N 122.833 122.833 122.893 -0.060 RESID 220 (A): HA 4.238 4.238 4.061 0.177 RESID 220 (A): C 178.397 178.397 179.096 -0.699 RESID 220 (A): CA 53.666 53.666 55.225 -1.559 RESID 220 (A): CB 18.820 18.820 17.687 1.133 RESID 220 (A): H 8.360 8.360 8.504 -0.144 RESID 221 (D): N 118.716 118.716 120.049 -1.333 RESID 221 (D): HA 4.539 4.539 4.364 0.175 RESID 221 (D): C 177.103 177.103 178.278 -1.175 RESID 221 (D): CA 55.298 55.298 58.315 -3.017 RESID 221 (D): CB 40.841 40.841 40.520 0.321 RESID 221 (D): H 8.148 8.148 7.723 0.425 RESID 222 (L): N 121.512 121.512 120.833 0.679 RESID 222 (L): HA 4.274 4.274 4.111 0.163 RESID 222 (L): C 178.323 178.323 178.335 -0.012 RESID 222 (L): CA 56.407 56.407 58.020 -1.613 RESID 222 (L): CB 41.914 41.914 42.010 -0.096 RESID 222 (L): H 8.061 8.061 7.373 0.688 RESID 223 (L): N 120.847 120.847 119.898 0.949 RESID 223 (L): HA 4.289 4.289 3.934 0.355 RESID 223 (L): C 178.216 178.216 178.697 -0.481 RESID 223 (L): CA 56.268 56.268 58.100 -1.832 RESID 223 (L): CB 41.785 41.785 41.673 0.112 RESID 223 (L): H 8.125 8.125 8.285 -0.160 RESID 224 (M): N 119.639 119.639 118.482 1.157 RESID 224 (M): C 177.185 177.185 178.077 -0.892 RESID 224 (M): CA 56.521 56.521 59.572 -3.051 RESID 224 (M): CB 33.235 33.235 32.293 0.942 RESID 224 (M): H 8.120 8.120 8.484 -0.364 RESID 225 (E): N 121.352 121.352 119.119 2.233 RESID 225 (E): HA 4.258 4.258 4.142 0.116 RESID 225 (E): CA 57.389 57.389 59.465 -2.076 RESID 225 (E): CB 29.980 29.980 29.717 0.263 RESID 225 (E): H 8.439 8.439 8.355 0.084 RESID 226 (K): N 121.603 121.603 118.352 3.251 RESID 226 (K): HA 4.339 4.339 4.234 0.105 RESID 226 (K): C 176.938 176.938 179.086 -2.148 RESID 226 (K): CA 57.020 57.020 57.650 -0.630 RESID 226 (K): CB 32.695 32.695 32.186 0.509 RESID 226 (K): H 8.296 8.296 8.118 0.178 RESID 227 (L): N 122.519 122.519 122.255 0.264 RESID 227 (L): HA 4.341 4.341 4.057 0.284 RESID 227 (L): C 178.318 178.318 177.654 0.664 RESID 227 (L): CA 56.151 56.151 57.979 -1.828 RESID 227 (L): CB 42.171 42.171 41.933 0.238 RESID 227 (L): H 8.272 8.272 8.127 0.145 RESID 228 (E): N 120.802 120.802 118.320 2.482 RESID 228 (E): HA 4.078 4.078 3.845 0.233 RESID 228 (E): C 178.315 178.315 178.596 -0.281 RESID 228 (E): CA 57.718 57.718 59.405 -1.687 RESID 228 (E): CB 30.110 30.110 28.773 1.337 RESID 228 (E): H 8.341 8.341 8.370 -0.029 RESID 229 (Q): N 120.935 120.935 120.327 0.608 RESID 229 (Q): HA 4.265 4.265 3.941 0.324 RESID 229 (Q): CA 57.280 57.280 58.986 -1.706 RESID 229 (Q): CB 29.470 29.470 28.668 0.802 RESID 229 (Q): H 8.516 8.516 7.837 0.679 RESID 230 (D): N 118.703 118.703 120.111 -1.408 RESID 230 (D): HA 4.606 4.606 4.415 0.191 RESID 230 (D): CA 55.923 55.923 57.318 -1.395 RESID 230 (D): H 8.194 8.194 7.695 0.499 RESID 231 (L): HA 4.318 4.318 3.927 0.391 RESID 231 (L): CA 58.827 58.827 58.262 0.565 RESID 231 (L): CB 42.389 42.389 41.914 0.475 RESID 231 (L): H 8.306 8.306 7.938 0.368 RESID 232 (V): N 117.552 117.552 118.353 -0.801 RESID 232 (V): HA 3.288 3.288 3.531 -0.243 RESID 232 (V): C 179.588 179.588 177.322 2.266 RESID 232 (V): CA 66.798 66.798 66.659 0.139 RESID 232 (V): CB 31.123 31.123 31.679 -0.556 RESID 232 (V): H 8.179 8.179 8.630 -0.451 RESID 233 (S): N 118.690 118.690 115.724 2.966 RESID 233 (S): HA 4.062 4.062 4.122 -0.060 RESID 233 (S): CA 57.294 57.294 61.745 -4.451 RESID 233 (S): CB 62.341 62.341 62.894 -0.553 RESID 233 (S): H 8.404 8.404 7.794 0.610 RESID 234 (R): N 121.871 121.871 121.451 0.420 RESID 234 (R): HA 4.305 4.305 4.069 0.236 RESID 234 (R): C 179.906 179.906 178.803 1.103 RESID 234 (R): CA 58.256 58.256 58.489 -0.233 RESID 234 (R): CB 29.983 29.983 29.474 0.509 RESID 234 (R): H 8.311 8.311 8.511 -0.200 RESID 235 (V): N 122.011 122.011 119.308 2.703 RESID 235 (V): HA 3.836 3.836 3.749 0.087 RESID 235 (V): C 178.328 178.328 178.243 0.085 RESID 235 (V): CA 67.740 67.740 66.365 1.375 RESID 235 (V): CB 31.402 31.402 30.736 0.666 RESID 235 (V): H 9.125 9.125 8.368 0.757 RESID 236 (T): N 117.768 117.768 116.992 0.776 RESID 236 (T): HA 3.885 3.885 3.898 -0.013 RESID 236 (T): C 175.954 175.954 176.649 -0.695 RESID 236 (T): CA 67.753 67.753 67.391 0.362 RESID 236 (T): CB 68.266 68.266 68.688 -0.422 RESID 236 (T): H 8.283 8.283 8.047 0.236 RESID 237 (E): N 121.497 121.497 121.226 0.271 RESID 237 (E): HA 3.926 3.926 4.010 -0.084 RESID 237 (E): C 178.530 178.530 178.958 -0.428 RESID 237 (E): CA 59.641 59.641 59.246 0.395 RESID 237 (E): CB 29.328 29.328 28.920 0.408 RESID 237 (E): H 8.063 8.063 8.432 -0.369 RESID 238 (C): N 115.392 115.392 117.588 -2.196 RESID 238 (C): HA 3.668 3.668 4.165 -0.497 RESID 238 (C): C 176.940 176.940 177.312 -0.372 RESID 238 (C): CA 63.692 63.692 64.376 -0.684 RESID 238 (C): CB 25.734 25.734 27.199 -1.465 RESID 238 (C): H 7.445 7.445 8.329 -0.884 RESID 239 (L): N 120.825 120.825 119.154 1.671 RESID 239 (L): HA 4.031 4.031 4.230 -0.199 RESID 239 (L): C 177.743 177.743 179.230 -1.487 RESID 239 (L): CA 58.748 58.748 57.409 1.339 RESID 239 (L): CB 41.639 41.639 41.575 0.064 RESID 239 (L): H 8.436 8.436 7.801 0.635 RESID 240 (T): N 103.045 103.045 112.691 -9.646 RESID 240 (T): HA 4.392 4.392 4.450 -0.058 RESID 240 (T): C 176.271 176.271 175.598 0.673 RESID 240 (T): CA 63.086 63.086 62.856 0.230 RESID 240 (T): CB 68.947 68.947 68.506 0.441 RESID 240 (T): H 8.104 8.104 7.903 0.201 RESID 241 (T): N 112.096 112.096 115.135 -3.039 RESID 241 (T): HA 4.280 4.280 4.164 0.116 RESID 241 (T): C 175.165 175.165 174.854 0.311 RESID 241 (T): CA 64.388 64.388 63.973 0.415 RESID 241 (T): CB 70.189 70.189 68.867 1.322 RESID 241 (T): H 7.548 7.548 7.569 -0.021 RESID 242 (V): N 124.601 124.601 124.141 0.460 RESID 242 (V): HA 3.975 3.975 4.026 -0.051 RESID 242 (V): C 175.733 175.733 176.803 -1.070 RESID 242 (V): CA 62.642 62.642 62.592 0.050 RESID 242 (V): CB 30.538 30.538 31.820 -1.282 RESID 242 (V): H 7.697 7.697 7.379 0.318 RESID 243 (K): N 128.545 128.545 127.931 0.614 RESID 243 (K): HA 4.035 4.035 4.107 -0.072 RESID 243 (K): C 177.865 177.865 176.435 1.430 RESID 243 (K): CA 58.658 58.658 58.949 -0.291 RESID 243 (K): CB 32.251 32.251 31.948 0.303 RESID 243 (K): H 8.505 8.505 8.864 -0.359 RESID 244 (S): N 119.187 119.187 113.903 5.284 RESID 244 (S): HA 4.128 4.128 4.522 -0.394 RESID 244 (S): CA 61.614 61.614 59.350 2.264 RESID 244 (S): CB 63.744 63.744 64.021 -0.277 RESID 244 (S): H 8.803 8.803 7.864 0.939 RESID 245 (V): N 126.055 126.055 123.418 2.637 RESID 245 (V): HA 4.293 4.293 4.215 0.078 RESID 245 (V): C 175.540 175.540 174.648 0.892 RESID 245 (V): CA 63.466 63.466 61.554 1.912 RESID 245 (V): CB 30.417 30.417 32.721 -2.304 RESID 245 (V): H 8.309 8.309 7.885 0.424 RESID 246 (N): N 126.742 126.742 127.236 -0.494 RESID 246 (N): HA 5.160 5.160 4.851 0.309 RESID 246 (N): C 177.384 177.384 175.973 1.411 RESID 246 (N): CA 51.109 51.109 52.813 -1.704 RESID 246 (N): CB 40.766 40.766 41.451 -0.685 RESID 246 (N): H 9.199 9.199 9.465 -0.266 RESID 247 (K): N 118.492 118.492 122.229 -3.737 RESID 247 (K): HA 3.895 3.895 4.016 -0.121 RESID 247 (K): C 178.943 178.943 178.346 0.597 RESID 247 (K): CA 60.542 60.542 59.747 0.795 RESID 247 (K): CB 32.102 32.102 32.227 -0.125 RESID 247 (K): H 8.651 8.651 8.798 -0.147 RESID 248 (T): N 119.277 119.277 114.090 5.187 RESID 248 (T): HA 4.039 4.039 4.153 -0.114 RESID 248 (T): CA 66.538 66.538 66.165 0.373 RESID 248 (T): CB 68.148 68.148 68.356 -0.208 RESID 248 (T): H 8.176 8.176 8.793 -0.617 RESID 249 (D): N 124.062 124.062 121.866 2.196 RESID 249 (D): HA 4.353 4.353 4.432 -0.079 RESID 249 (D): C 178.531 178.531 178.555 -0.024 RESID 249 (D): CA 57.049 57.049 58.024 -0.975 RESID 249 (D): CB 41.278 41.278 40.376 0.902 RESID 249 (D): H 8.638 8.638 7.528 1.110 RESID 250 (S): N 113.611 113.611 115.991 -2.380 RESID 250 (S): HA 3.980 3.980 4.137 -0.157 RESID 250 (S): CA 62.812 62.812 61.737 1.075 RESID 250 (S): CB 69.373 69.373 62.787 6.586 RESID 250 (S): H 8.257 8.257 8.471 -0.214 RESID 251 (Q): N 120.288 120.288 119.156 1.132 RESID 251 (Q): HA 3.950 3.950 4.087 -0.137 RESID 251 (Q): C 178.815 178.815 178.083 0.732 RESID 251 (Q): CA 59.334 59.334 58.592 0.742 RESID 251 (Q): CB 27.866 27.866 28.010 -0.144 RESID 251 (Q): H 7.813 7.813 8.308 -0.495 RESID 252 (T): N 117.484 117.484 117.369 0.115 RESID 252 (T): HA 4.030 4.030 4.012 0.018 RESID 252 (T): CA 66.031 66.031 66.876 -0.845 RESID 252 (T): CB 68.304 68.304 68.358 -0.054 RESID 252 (T): H 8.338 8.338 7.710 0.628 RESID 253 (L): N 125.619 125.619 121.594 4.025 RESID 253 (L): HA 4.115 4.115 4.056 0.059 RESID 253 (L): C 178.697 178.697 178.689 0.008 RESID 253 (L): CA 58.994 58.994 56.645 2.349 RESID 253 (L): CB 42.185 42.185 40.743 1.442 RESID 253 (L): H 8.713 8.713 7.757 0.956 RESID 254 (L): N 118.472 118.472 119.784 -1.312 RESID 254 (L): HA 4.304 4.304 4.076 0.228 RESID 254 (L): CA 57.430 57.430 58.438 -1.008 RESID 254 (L): CB 41.043 41.043 41.545 -0.502 RESID 254 (L): H 8.357 8.357 8.082 0.275 RESID 255 (T): N 111.266 111.266 111.607 -0.341 RESID 255 (T): HA 4.181 4.181 4.131 0.050 RESID 255 (T): C 175.525 175.525 175.800 -0.275 RESID 255 (T): CA 64.715 64.715 65.452 -0.737 RESID 255 (T): CB 68.863 68.863 68.835 0.028 RESID 255 (T): H 7.962 7.962 7.857 0.105 RESID 256 (T): N 117.728 117.728 115.250 2.478 RESID 256 (T): HA 3.929 3.929 4.070 -0.141 RESID 256 (T): C 174.296 174.296 175.379 -1.083 RESID 256 (T): CA 66.052 66.052 64.321 1.731 RESID 256 (T): CB 69.328 69.328 69.122 0.206 RESID 256 (T): H 7.800 7.800 7.469 0.331 RESID 257 (F): N 118.198 118.198 117.067 1.131 RESID 257 (F): HA 4.626 4.626 4.842 -0.216 RESID 257 (F): CA 59.201 59.201 57.000 2.201 RESID 257 (F): CB 40.514 40.514 40.078 0.436 RESID 257 (F): H 8.217 8.217 7.806 0.411 RESID 258 (G): N 107.174 107.174 108.716 -1.542 RESID 258 (G): C 172.689 172.689 173.990 -1.301 RESID 258 (G): CA 47.182 47.182 46.134 1.048 RESID 258 (G): H 8.279 8.279 7.827 0.452 RESID 259 (S): N 110.957 110.957 112.896 -1.939 RESID 259 (S): HA 4.604 4.604 4.739 -0.135 RESID 259 (S): C 174.484 174.484 174.125 0.359 RESID 259 (S): CA 55.946 55.946 56.325 -0.379 RESID 259 (S): CB 66.156 66.156 65.071 1.085 RESID 259 (S): H 7.560 7.560 7.638 -0.078 RESID 260 (L): N 124.466 124.466 125.294 -0.828 RESID 260 (L): HA 4.164 4.164 4.397 -0.233 RESID 260 (L): CA 57.763 57.763 57.070 0.693 RESID 260 (L): CB 40.402 40.402 42.384 -1.982 RESID 260 (L): H 10.469 10.469 8.741 1.728 RESID 261 (E): N 118.605 118.605 119.686 -1.081 RESID 261 (E): HA 3.449 3.449 3.900 -0.451 RESID 261 (E): C 177.548 177.548 178.649 -1.101 RESID 261 (E): CA 60.038 60.038 59.331 0.707 RESID 261 (E): CB 29.792 29.792 28.570 1.222 RESID 261 (E): H 8.022 8.022 7.997 0.025 RESID 262 (Q): N 117.616 117.616 117.462 0.154 RESID 262 (Q): HA 4.102 4.102 4.033 0.069 RESID 262 (Q): C 178.041 178.041 176.908 1.133 RESID 262 (Q): CA 58.323 58.323 57.753 0.570 RESID 262 (Q): CB 29.370 29.370 27.787 1.583 RESID 262 (Q): H 7.821 7.821 8.159 -0.338 RESID 263 (L): N 122.354 122.354 121.105 1.249 RESID 263 (L): HA 3.234 3.234 4.111 -0.877 RESID 263 (L): C 177.994 177.994 178.705 -0.711 RESID 263 (L): CA 58.293 58.293 56.892 1.401 RESID 263 (L): CB 42.457 42.457 42.080 0.377 RESID 263 (L): H 7.695 7.695 7.401 0.294 RESID 264 (I): N 117.795 117.795 119.851 -2.056 RESID 264 (I): HA 3.325 3.325 3.771 -0.446 RESID 264 (I): CA 64.763 64.763 63.106 1.657 RESID 264 (I): CB 38.056 38.056 37.430 0.626 RESID 264 (I): H 8.336 8.336 8.525 -0.189 RESID 265 (A): N 117.638 117.638 120.404 -2.766 RESID 265 (A): HA 4.237 4.237 4.266 -0.029 RESID 265 (A): C 177.359 177.359 176.797 0.562 RESID 265 (A): CA 52.409 52.409 52.045 0.364 RESID 265 (A): CB 19.047 19.047 18.992 0.055 RESID 265 (A): H 7.208 7.208 7.610 -0.402 RESID 266 (A): N 122.167 122.167 120.763 1.404 RESID 266 (A): HA 4.370 4.370 4.404 -0.034 RESID 266 (A): C 177.988 177.988 176.280 1.708 RESID 266 (A): CA 52.459 52.459 51.315 1.144 RESID 266 (A): CB 19.779 19.779 20.195 -0.416 RESID 266 (A): H 7.123 7.123 7.197 -0.074 RESID 267 (S): N 118.003 118.003 116.498 1.505 RESID 267 (S): HA 4.584 4.584 5.096 -0.511 RESID 267 (S): CA 56.929 56.929 56.341 0.588 RESID 267 (S): CB 65.366 65.366 65.337 0.029 RESID 267 (S): H 9.146 9.146 9.298 -0.152 RESID 268 (R): N 121.004 121.004 120.954 0.050 RESID 268 (R): HA 3.498 3.498 4.052 -0.554 RESID 268 (R): C 178.710 178.710 178.063 0.647 RESID 268 (R): CA 60.221 60.221 59.996 0.225 RESID 268 (R): CB 29.435 29.435 29.950 -0.515 RESID 268 (R): H 8.466 8.466 8.723 -0.257 RESID 269 (E): N 117.760 117.760 118.315 -0.555 RESID 269 (E): HA 3.887 3.887 4.021 -0.134 RESID 269 (E): C 178.429 178.429 178.462 -0.033 RESID 269 (E): CA 59.913 59.913 59.127 0.786 RESID 269 (E): CB 28.920 28.920 28.931 -0.011 RESID 269 (E): H 8.391 8.391 8.304 0.087 RESID 270 (D): N 119.993 119.993 120.451 -0.458 RESID 270 (D): HA 4.435 4.435 4.600 -0.165 RESID 270 (D): C 180.203 180.203 178.840 1.363 RESID 270 (D): CA 56.936 56.936 56.719 0.217 RESID 270 (D): CB 40.768 40.768 40.994 -0.226 RESID 270 (D): H 8.030 8.030 7.686 0.344 RESID 271 (L): N 119.376 119.376 120.104 -0.728 RESID 271 (L): HA 4.188 4.188 4.388 -0.200 RESID 271 (L): C 178.277 178.277 178.112 0.165 RESID 271 (L): CA 58.252 58.252 57.638 0.614 RESID 271 (L): CB 42.541 42.541 42.082 0.459 RESID 271 (L): H 8.100 8.100 8.346 -0.246 RESID 272 (A): N 117.966 117.966 118.312 -0.346 RESID 272 (A): HA 3.861 3.861 4.365 -0.504 RESID 272 (A): C 178.564 178.564 178.612 -0.048 RESID 272 (A): CA 53.953 53.953 53.094 0.859 RESID 272 (A): CB 17.955 17.955 19.410 -1.455 RESID 272 (A): H 7.845 7.845 8.005 -0.160 RESID 273 (L): N 117.170 117.170 119.335 -2.165 RESID 273 (L): HA 4.276 4.276 4.292 -0.016 RESID 273 (L): C 177.959 177.959 176.939 1.020 RESID 273 (L): CA 54.983 54.983 55.891 -0.908 RESID 273 (L): CB 42.333 42.333 41.681 0.652 RESID 273 (L): H 7.423 7.423 7.543 -0.120 RESID 274 (C): N 122.698 122.698 120.755 1.943 RESID 274 (C): HA 4.543 4.543 4.186 0.357 RESID 274 (C): C 173.427 173.427 173.540 -0.113 RESID 274 (C): CA 58.375 58.375 58.261 0.114 RESID 274 (C): CB 26.976 26.976 27.965 -0.989 RESID 274 (C): H 7.713 7.713 7.578 0.135 RESID 275 (P): HA 4.273 4.273 4.334 -0.061 RESID 275 (P): C 177.271 177.271 177.090 0.181 RESID 275 (P): CA 64.514 64.514 64.043 0.471 RESID 275 (P): CB 31.767 31.767 31.331 0.436 RESID 276 (G): N 111.211 111.211 113.332 -2.121 RESID 276 (G): C 174.184 174.184 174.261 -0.077 RESID 276 (G): CA 45.670 45.670 46.063 -0.394 RESID 276 (G): H 8.757 8.757 8.584 0.173 RESID 277 (L): N 123.822 123.822 120.315 3.507 RESID 277 (L): HA 4.392 4.392 4.553 -0.161 RESID 277 (L): C 177.650 177.650 175.574 2.076 RESID 277 (L): CA 56.240 56.240 55.445 0.795 RESID 277 (L): CB 42.026 42.026 43.716 -1.690 RESID 277 (L): H 7.757 7.757 7.482 0.275 RESID 278 (G): N 107.079 107.079 103.675 3.404 RESID 278 (G): C 172.133 172.133 172.220 -0.087 RESID 278 (G): CA 44.655 44.655 45.150 -0.495 RESID 278 (G): H 8.349 8.349 7.921 0.428 RESID 279 (P): HA 4.234 4.234 4.449 -0.215 RESID 279 (P): CA 65.293 65.293 64.312 0.981 RESID 279 (P): CB 31.886 31.886 32.649 -0.763 RESID 280 (Q): HA 4.248 4.248 4.186 0.062 RESID 280 (Q): CA 59.258 59.258 59.059 0.199 RESID 280 (Q): CB 28.178 28.178 27.703 0.475 RESID 281 (K): N 120.656 120.656 118.670 1.986 RESID 281 (K): HA 3.844 3.844 4.044 -0.200 RESID 281 (K): C 178.247 178.247 178.597 -0.350 RESID 281 (K): CA 60.208 60.208 59.146 1.062 RESID 281 (K): CB 33.451 33.451 31.620 1.831 RESID 281 (K): H 8.643 8.643 8.455 0.188 RESID 282 (A): N 117.707 117.707 121.883 -4.176 RESID 282 (A): HA 3.869 3.869 4.041 -0.172 RESID 282 (A): C 178.746 178.746 179.730 -0.984 RESID 282 (A): CA 55.582 55.582 55.285 0.297 RESID 282 (A): CB 18.835 18.835 18.360 0.475 RESID 282 (A): H 7.757 7.757 7.700 0.057 RESID 283 (R): N 116.840 116.840 118.391 -1.551 RESID 283 (R): HA 3.882 3.882 4.075 -0.193 RESID 283 (R): C 177.481 177.481 179.132 -1.651 RESID 283 (R): CA 59.800 59.800 58.383 1.417 RESID 283 (R): CB 29.546 29.546 29.292 0.254 RESID 283 (R): H 7.676 7.676 7.594 0.082 RESID 284 (R): N 117.269 117.269 119.116 -1.847 RESID 284 (R): HA 4.189 4.189 4.127 0.062 RESID 284 (R): C 179.412 179.412 178.958 0.454 RESID 284 (R): CA 59.349 59.349 58.352 0.996 RESID 284 (R): CB 30.477 30.477 29.424 1.054 RESID 284 (R): H 7.763 7.763 8.175 -0.411 RESID 285 (L): N 119.222 119.222 120.392 -1.170 RESID 285 (L): HA 4.169 4.169 3.993 0.176 RESID 285 (L): C 176.666 176.666 179.080 -2.414 RESID 285 (L): CA 57.716 57.716 58.147 -0.431 RESID 285 (L): CB 42.185 42.185 41.864 0.321 RESID 285 (L): H 8.380 8.380 8.577 -0.197 RESID 286 (F): N 118.854 118.854 119.407 -0.553 RESID 286 (F): HA 3.850 3.850 4.132 -0.282 RESID 286 (F): C 179.210 179.210 177.454 1.756 RESID 286 (F): CA 63.079 63.079 61.593 1.486 RESID 286 (F): CB 39.430 39.430 39.208 0.222 RESID 286 (F): H 8.647 8.647 8.227 0.420 RESID 287 (D): N 119.341 119.341 119.775 -0.434 RESID 287 (D): HA 4.611 4.611 4.381 0.230 RESID 287 (D): C 178.829 178.829 178.500 0.329 RESID 287 (D): CA 57.648 57.648 57.991 -0.343 RESID 287 (D): CB 39.437 39.437 41.432 -1.995 RESID 287 (D): H 8.803 8.803 8.429 0.374 RESID 288 (V): N 121.334 121.334 114.954 6.380 RESID 288 (V): HA 3.596 3.596 3.830 -0.234 RESID 288 (V): C 175.922 175.922 178.006 -2.084 RESID 288 (V): CA 67.133 67.133 65.690 1.443 RESID 288 (V): CB 30.952 30.952 31.827 -0.875 RESID 288 (V): H 7.898 7.898 7.923 -0.025 RESID 289 (L): N 113.845 113.845 117.091 -3.246 RESID 289 (L): HA 3.580 3.580 3.971 -0.391 RESID 289 (L): C 175.067 175.067 177.606 -2.539 RESID 289 (L): CA 55.429 55.429 56.768 -1.339 RESID 289 (L): CB 41.670 41.670 41.998 -0.328 RESID 289 (L): H 7.133 7.133 7.759 -0.626 RESID 290 (H): N 110.324 110.324 113.730 -3.406 RESID 290 (H): HA 4.445 4.445 4.599 -0.154 RESID 290 (H): C 175.218 175.218 175.375 -0.157 RESID 290 (H): CA 56.054 56.054 55.980 0.074 RESID 290 (H): CB 30.283 30.283 31.015 -0.732 RESID 290 (H): H 7.344 7.344 7.461 -0.117 RESID 291 (E): N 126.466 126.466 121.407 5.059 RESID 291 (E): HA 4.442 4.442 4.505 -0.063 RESID 291 (E): C 172.740 172.740 174.908 -2.168 RESID 291 (E): CA 55.506 55.506 53.400 2.106 RESID 291 (E): CB 29.627 29.627 30.140 -0.513 RESID 291 (E): H 8.896 8.896 7.564 1.332 RESID 292 (P): HA 4.709 4.709 4.171 0.538 RESID 292 (P): CA 61.807 61.807 62.209 -0.402 RESID 292 (P): CB 31.722 31.722 32.254 -0.532 RESID 293 (F): N 117.379 117.379 121.816 -4.437 RESID 293 (F): HA 4.544 4.544 4.293 0.251 RESID 293 (F): C 177.464 177.464 176.517 0.947 RESID 293 (F): CA 61.451 61.451 60.510 0.941 RESID 293 (F): CB 40.333 40.333 38.410 1.923 RESID 293 (F): H 7.937 7.937 8.156 -0.219 RESID 294 (L): N 116.675 116.675 117.297 -0.622 RESID 294 (L): HA 4.732 4.732 4.481 0.251 RESID 294 (L): C 176.724 176.724 177.423 -0.699 RESID 294 (L): CA 54.095 54.095 54.571 -0.476 RESID 294 (L): CB 42.219 42.219 41.019 1.200 RESID 294 (L): H 8.218 8.218 7.722 0.496 RESID 295 (K): N 121.803 121.803 116.634 5.169 RESID 295 (K): HA 4.162 4.162 3.878 0.284 RESID 295 (K): C 176.701 176.701 175.278 1.423 RESID 295 (K): CA 57.369 57.369 58.495 -1.126 RESID 295 (K): CB 33.199 33.199 31.518 1.681 RESID 295 (K): H 8.133 8.133 7.922 0.211 RESID 296 (V): N 122.162 122.162 122.823 -0.661 RESID 296 (V): HA 4.446 4.446 4.280 0.166 RESID 296 (V): C 174.315 174.315 174.225 0.090 RESID 296 (V): CA 59.430 59.430 59.466 -0.036 RESID 296 (V): CB 32.830 32.830 32.087 0.743 RESID 296 (V): H 8.307 8.307 7.749 0.558 RESID 297 (P): HA 4.433 4.433 4.559 -0.126 RESID 297 (P): C 177.516 177.516 177.638 -0.122 RESID 297 (P): CA 63.390 63.390 62.195 1.195 RESID 297 (P): CB 32.062 32.062 32.956 -0.894 RESID 298 (G): N 109.482 109.482 107.728 1.754 RESID 298 (G): C 174.776 174.776 173.919 0.857 RESID 298 (G): CA 45.311 45.311 46.030 -0.719 RESID 298 (G): H 8.595 8.595 8.608 -0.013 RESID 299 (G): N 108.802 108.802 106.099 2.703 RESID 299 (G): C 174.255 174.255 174.023 0.232 RESID 299 (G): CA 45.324 45.324 45.081 0.243 RESID 299 (G): H 8.432 8.432 7.784 0.648 RESID 300 (L): N 121.362 121.362 121.659 -0.297 RESID 300 (L): HA 4.330 4.330 4.434 -0.104 RESID 300 (L): C 177.493 177.493 177.274 0.219 RESID 300 (L): CA 55.291 55.291 56.824 -1.533 RESID 300 (L): CB 42.214 42.214 42.531 -0.317 RESID 300 (L): H 8.271 8.271 8.723 -0.452 RESID 301 (E): N 121.269 121.269 117.672 3.597 RESID 301 (E): HA 4.210 4.210 4.325 -0.115 RESID 301 (E): C 176.203 176.203 177.595 -1.392 RESID 301 (E): CA 56.688 56.688 57.025 -0.337 RESID 301 (E): CB 30.066 30.066 28.846 1.220 RESID 301 (E): H 8.573 8.573 8.102 0.471 RESID 302 (H): N 119.889 119.889 119.695 0.194 RESID 302 (H): HA 4.430 4.430 4.694 -0.264 RESID 302 (H): C 174.887 174.887 174.880 0.007 RESID 302 (H): CA 56.443 56.443 56.288 0.155 RESID 302 (H): CB 30.291 30.291 31.436 -1.145 RESID 302 (H): H 8.358 8.358 8.311 0.047 N HA C CA CB H RESID 214 (R): 1.147 0.078 0.305 0.240 -0.024 0.142 RESID 215 (R): -0.710 0.118 -0.221 -0.167 0.657 -0.005 RESID 216 (R): -3.043 0.327 0.455 -0.039 0.894 -0.048 RESID 217 (Y): 0.750 0.263 0.422 -1.179 3.030 0.184 RESID 218 (N): -0.459 -0.429 -0.713 1.357 -1.989 -0.726 RESID 219 (M): 3.730 -0.127 -0.477 -1.574 -0.230 -0.171 RESID 220 (A): -0.060 0.177 -0.699 -1.559 1.133 -0.144 RESID 221 (D): -1.333 0.175 -1.175 -3.017 0.321 0.425 RESID 222 (L): 0.679 0.163 -0.012 -1.613 -0.096 0.688 RESID 223 (L): 0.949 0.355 -0.481 -1.832 0.112 -0.160 RESID 224 (M): 1.157 ----- -0.892 -3.051 0.942 -0.364 RESID 225 (E): 2.233 0.116 ----- -2.076 0.263 0.084 RESID 226 (K): 3.251 0.105 -2.148 -0.630 0.509 0.178 RESID 227 (L): 0.264 0.284 0.664 -1.828 0.238 0.145 RESID 228 (E): 2.482 0.233 -0.281 -1.687 1.337 -0.029 RESID 229 (Q): 0.608 0.324 ----- -1.706 0.802 0.679 RESID 230 (D): -1.408 0.191 ----- -1.395 ----- 0.499 RESID 231 (L): ----- 0.391 ----- 0.565 0.475 0.368 RESID 232 (V): -0.801 -0.243 2.266 0.139 -0.556 -0.451 RESID 233 (S): 2.966 -0.060 ----- -4.451 -0.553 0.610 RESID 234 (R): 0.420 0.236 1.103 -0.233 0.509 -0.200 RESID 235 (V): 2.703 0.087 0.085 1.375 0.666 0.757 RESID 236 (T): 0.776 -0.013 -0.695 0.362 -0.422 0.236 RESID 237 (E): 0.271 -0.084 -0.428 0.395 0.408 -0.369 RESID 238 (C): -2.196 -0.497 -0.372 -0.684 -1.465 -0.884 RESID 239 (L): 1.671 -0.199 -1.487 1.339 0.064 0.635 RESID 240 (T): -9.646 -0.058 0.673 0.230 0.441 0.201 RESID 241 (T): -3.039 0.116 0.311 0.415 1.322 -0.021 RESID 242 (V): 0.460 -0.051 -1.070 0.050 -1.282 0.318 RESID 243 (K): 0.614 -0.072 1.430 -0.291 0.303 -0.359 RESID 244 (S): 5.284 -0.394 ----- 2.264 -0.277 0.939 RESID 245 (V): 2.637 0.078 0.892 1.912 -2.304 0.424 RESID 246 (N): -0.494 0.309 1.411 -1.704 -0.685 -0.266 RESID 247 (K): -3.737 -0.121 0.597 0.795 -0.125 -0.147 RESID 248 (T): 5.187 -0.114 ----- 0.373 -0.208 -0.617 RESID 249 (D): 2.196 -0.079 -0.024 -0.975 0.902 1.110 RESID 250 (S): -2.380 -0.157 ----- 1.075 6.586 -0.214 RESID 251 (Q): 1.132 -0.137 0.732 0.742 -0.144 -0.495 RESID 252 (T): 0.115 0.018 ----- -0.845 -0.054 0.628 RESID 253 (L): 4.025 0.059 0.008 2.349 1.442 0.956 RESID 254 (L): -1.312 0.228 ----- -1.008 -0.502 0.275 RESID 255 (T): -0.341 0.050 -0.275 -0.737 0.028 0.105 RESID 256 (T): 2.478 -0.141 -1.083 1.731 0.206 0.331 RESID 257 (F): 1.131 -0.216 ----- 2.201 0.436 0.411 RESID 258 (G): -1.542 ----- -1.301 1.048 ----- 0.452 RESID 259 (S): -1.939 -0.135 0.359 -0.379 1.085 -0.078 RESID 260 (L): -0.828 -0.233 ----- 0.693 -1.982 1.728 RESID 261 (E): -1.081 -0.451 -1.101 0.707 1.222 0.025 RESID 262 (Q): 0.154 0.069 1.133 0.570 1.583 -0.338 RESID 263 (L): 1.249 -0.877 -0.711 1.401 0.377 0.294 RESID 264 (I): -2.056 -0.446 ----- 1.657 0.626 -0.189 RESID 265 (A): -2.766 -0.029 0.562 0.364 0.055 -0.402 RESID 266 (A): 1.404 -0.034 1.708 1.144 -0.416 -0.074 RESID 267 (S): 1.505 -0.511 ----- 0.588 0.029 -0.152 RESID 268 (R): 0.050 -0.554 0.647 0.225 -0.515 -0.257 RESID 269 (E): -0.555 -0.134 -0.033 0.786 -0.011 0.087 RESID 270 (D): -0.458 -0.165 1.363 0.217 -0.226 0.344 RESID 271 (L): -0.728 -0.200 0.165 0.614 0.459 -0.246 RESID 272 (A): -0.346 -0.504 -0.048 0.859 -1.455 -0.160 RESID 273 (L): -2.165 -0.016 1.020 -0.908 0.652 -0.120 RESID 274 (C): 1.943 0.357 -0.113 0.114 -0.989 0.135 RESID 275 (P): ----- -0.061 0.181 0.471 0.436 ----- RESID 276 (G): -2.121 ----- -0.077 -0.394 ----- 0.173 RESID 277 (L): 3.507 -0.161 2.076 0.795 -1.690 0.275 RESID 278 (G): 3.404 ----- -0.087 -0.495 ----- 0.428 RESID 279 (P): ----- -0.215 ----- 0.981 -0.763 ----- RESID 280 (Q): ----- 0.062 ----- 0.199 0.475 ----- RESID 281 (K): 1.986 -0.200 -0.350 1.062 1.831 0.188 RESID 282 (A): -4.176 -0.172 -0.984 0.297 0.475 0.057 RESID 283 (R): -1.551 -0.193 -1.651 1.417 0.254 0.082 RESID 284 (R): -1.847 0.062 0.454 0.996 1.054 -0.411 RESID 285 (L): -1.170 0.176 -2.414 -0.431 0.321 -0.197 RESID 286 (F): -0.553 -0.282 1.756 1.486 0.222 0.420 RESID 287 (D): -0.434 0.230 0.329 -0.343 -1.995 0.374 RESID 288 (V): 6.380 -0.234 -2.084 1.443 -0.875 -0.025 RESID 289 (L): -3.246 -0.391 -2.539 -1.339 -0.328 -0.626 RESID 290 (H): -3.406 -0.154 -0.157 0.074 -0.732 -0.117 RESID 291 (E): 5.059 -0.063 -2.168 2.106 -0.513 1.332 RESID 292 (P): ----- 0.538 ----- -0.402 -0.532 ----- RESID 293 (F): -4.437 0.251 0.947 0.941 1.923 -0.219 RESID 294 (L): -0.622 0.251 -0.699 -0.476 1.200 0.496 RESID 295 (K): 5.169 0.284 1.423 -1.126 1.681 0.211 RESID 296 (V): -0.661 0.166 0.090 -0.036 0.743 0.558 RESID 297 (P): ----- -0.126 -0.122 1.195 -0.894 ----- RESID 298 (G): 1.754 ----- 0.857 -0.719 ----- -0.013 RESID 299 (G): 2.703 ----- 0.232 0.243 ----- 0.648 RESID 300 (L): -0.297 -0.104 0.219 -1.533 -0.317 -0.452 RESID 301 (E): 3.597 -0.115 -1.392 -0.337 1.220 0.471 RESID 302 (H): 0.194 -0.264 0.007 0.155 -1.145 0.047 DATA CS_STAT_INFO N RMS: 2.557 ppm Count: 84 Average Difference: -0.239 +/- 2.562 ppm DATA CS_STAT_INFO HA RMS: 0.262 ppm Count: 94 Average Difference: 0.014 +/- 0.263 ppm DATA CS_STAT_INFO C RMS: 1.033 ppm Count: 73 Average Difference: 0.053 +/- 1.039 ppm DATA CS_STAT_INFO CA RMS: 1.248 ppm Count: 90 Average Difference: -0.013 +/- 1.255 ppm DATA CS_STAT_INFO CB RMS: 1.199 ppm Count: 84 Average Difference: -0.187 +/- 1.191 ppm DATA CS_STAT_INFO HN RMS: 0.465 ppm Count: 85 Average Difference: -0.123 +/- 0.451 ppm