For BMRB entry 25829: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 335 (L): N 120.860 120.860 122.470 -1.610 RESID 335 (L): HA 4.203 4.203 4.546 -0.343 RESID 335 (L): CA 54.890 54.890 53.968 0.923 RESID 335 (L): CB 40.860 40.860 43.958 -3.098 RESID 335 (L): H 8.289 8.289 8.404 -0.115 RESID 336 (Y): N 127.150 127.150 124.140 3.010 RESID 336 (Y): HA 4.042 4.042 4.180 -0.138 RESID 336 (Y): CA 61.360 61.360 61.215 0.145 RESID 336 (Y): CB 38.768 38.768 38.934 -0.166 RESID 336 (Y): H 9.027 9.027 8.757 0.270 RESID 337 (S): N 111.560 111.560 112.683 -1.123 RESID 337 (S): HA 3.926 3.926 4.073 -0.147 RESID 337 (S): CA 59.251 59.251 60.261 -1.010 RESID 337 (S): CB 62.235 62.235 62.686 -0.451 RESID 337 (S): H 9.318 9.318 8.608 0.710 RESID 338 (S): N 115.800 115.800 115.120 0.680 RESID 338 (S): HA 4.465 4.465 4.334 0.131 RESID 338 (S): CA 58.120 58.120 59.133 -1.013 RESID 338 (S): CB 63.663 63.663 63.541 0.121 RESID 338 (S): H 7.459 7.459 7.643 -0.184 RESID 339 (L): N 123.972 123.972 123.281 0.691 RESID 339 (L): HA 4.366 4.366 4.285 0.081 RESID 339 (L): CA 52.936 52.936 53.636 -0.700 RESID 339 (L): CB 40.889 40.889 41.293 -0.404 RESID 339 (L): H 7.520 7.520 7.215 0.305 RESID 340 (P): HA 4.723 4.723 4.666 0.057 RESID 340 (P): CA 60.800 60.800 61.323 -0.523 RESID 340 (P): CB 27.300 27.300 31.156 -3.856 RESID 341 (P): HA 3.971 3.971 4.164 -0.193 RESID 341 (P): CA 65.204 65.204 65.681 -0.477 RESID 341 (P): CB 31.100 31.100 31.484 -0.384 RESID 342 (A): N 117.460 117.460 120.237 -2.777 RESID 342 (A): HA 4.125 4.125 4.147 -0.022 RESID 342 (A): CA 54.529 54.529 54.970 -0.441 RESID 342 (A): CB 17.700 17.700 18.168 -0.467 RESID 342 (A): H 8.625 8.625 8.500 0.125 RESID 343 (K): N 117.364 117.364 119.282 -1.918 RESID 343 (K): HA 4.295 4.295 4.023 0.272 RESID 343 (K): CA 56.167 56.167 59.179 -3.012 RESID 343 (K): CB 30.889 30.889 32.135 -1.246 RESID 343 (K): H 7.254 7.254 7.647 -0.393 RESID 344 (R): N 118.680 118.680 118.056 0.624 RESID 344 (R): HA 3.850 3.850 4.202 -0.352 RESID 344 (R): CA 59.660 59.660 59.335 0.325 RESID 344 (R): CB 29.300 29.300 30.044 -0.744 RESID 344 (R): H 7.410 7.410 7.621 -0.211 RESID 345 (E): N 118.035 118.035 119.238 -1.203 RESID 345 (E): HA 3.926 3.926 4.098 -0.172 RESID 345 (E): CA 58.720 58.720 59.557 -0.837 RESID 345 (E): CB 28.600 28.600 29.495 -0.895 RESID 345 (E): H 8.267 8.267 8.065 0.202 RESID 346 (E): N 119.810 119.810 120.036 -0.226 RESID 346 (E): HA 3.950 3.950 4.108 -0.158 RESID 346 (E): CA 59.000 59.000 59.456 -0.456 RESID 346 (E): CB 29.113 29.113 29.535 -0.422 RESID 346 (E): H 7.444 7.444 8.161 -0.717 RESID 347 (V): N 119.540 119.540 118.463 1.077 RESID 347 (V): HA 3.470 3.470 3.744 -0.274 RESID 347 (V): CA 66.267 66.267 66.954 -0.687 RESID 347 (V): CB 30.800 30.800 30.960 -0.160 RESID 347 (V): H 7.938 7.938 8.644 -0.706 RESID 348 (E): N 118.250 118.250 119.865 -1.615 RESID 348 (E): HA 3.513 3.513 4.057 -0.544 RESID 348 (E): CA 59.609 59.609 59.676 -0.067 RESID 348 (E): CB 28.620 28.620 29.351 -0.731 RESID 348 (E): H 8.094 8.094 7.727 0.367 RESID 349 (K): N 118.860 118.860 119.292 -0.432 RESID 349 (K): HA 3.948 3.948 4.261 -0.313 RESID 349 (K): CA 59.000 59.000 58.864 0.136 RESID 349 (K): CB 31.809 31.809 32.369 -0.560 RESID 349 (K): H 8.319 8.319 8.070 0.249 RESID 350 (L): N 120.820 120.820 118.087 2.733 RESID 350 (L): HA 4.050 4.050 4.231 -0.181 RESID 350 (L): CA 56.954 56.954 57.775 -0.821 RESID 350 (L): CB 41.300 41.300 42.082 -0.782 RESID 350 (L): H 8.020 8.020 8.280 -0.260 RESID 351 (L): N 117.800 117.800 119.241 -1.441 RESID 351 (L): HA 4.020 4.020 3.957 0.063 RESID 351 (L): CA 56.700 56.700 57.172 -0.472 RESID 351 (L): CB 41.470 41.470 41.478 -0.008 RESID 351 (L): H 8.205 8.205 7.539 0.666 RESID 352 (N): N 118.847 118.847 115.152 3.695 RESID 352 (N): HA 4.487 4.487 4.562 -0.075 RESID 352 (N): CA 54.980 54.980 55.141 -0.161 RESID 352 (N): CB 38.660 38.660 38.570 0.090 RESID 352 (N): H 8.613 8.613 7.771 0.842 RESID 353 (G): N 104.836 104.836 106.288 -1.452 RESID 353 (G): CA 45.100 45.100 44.817 0.283 RESID 353 (G): H 7.803 7.803 7.572 0.231 RESID 354 (S): N 115.370 115.370 116.650 -1.280 RESID 354 (S): HA 4.530 4.530 4.222 0.308 RESID 354 (S): CA 58.317 58.317 58.665 -0.348 RESID 354 (S): CB 63.678 63.678 64.007 -0.329 RESID 354 (S): H 7.567 7.567 7.442 0.125 RESID 355 (A): N 124.206 124.206 124.533 -0.327 RESID 355 (A): HA 4.455 4.455 4.249 0.206 RESID 355 (A): CA 51.960 51.960 52.663 -0.704 RESID 355 (A): CB 18.545 18.545 19.474 -0.929 RESID 355 (A): H 8.334 8.334 7.870 0.464 RESID 356 (G): N 108.886 108.886 108.227 0.659 RESID 356 (G): CA 46.340 46.340 46.905 -0.565 RESID 356 (G): H 8.613 8.613 8.860 -0.247 RESID 357 (D): N 119.161 119.161 116.224 2.937 RESID 357 (D): HA 4.490 4.490 4.397 0.093 RESID 357 (D): CA 53.700 53.700 52.951 0.749 RESID 357 (D): CB 39.418 39.418 39.857 -0.439 RESID 357 (D): H 8.534 8.534 7.966 0.568 RESID 358 (T): N 116.000 116.000 117.461 -1.461 RESID 358 (T): HA 3.855 3.855 3.776 0.079 RESID 358 (T): CA 66.123 66.123 68.097 -1.974 RESID 358 (T): CB 67.860 67.860 68.861 -1.001 RESID 358 (T): H 7.864 7.864 8.286 -0.422 RESID 359 (W): N 118.670 118.670 119.841 -1.171 RESID 359 (W): HA 3.930 3.930 4.178 -0.248 RESID 359 (W): CA 59.500 59.500 59.704 -0.204 RESID 359 (W): CB 26.859 26.859 27.605 -0.746 RESID 359 (W): H 8.287 8.287 8.477 -0.190 RESID 360 (R): N 122.263 122.263 120.955 1.308 RESID 360 (R): HA 2.995 2.995 2.964 0.031 RESID 360 (R): CA 58.797 58.797 59.034 -0.237 RESID 360 (R): CB 28.650 28.650 29.196 -0.546 RESID 360 (R): H 6.341 6.341 6.387 -0.046 RESID 361 (H): N 120.604 120.604 118.312 2.292 RESID 361 (H): HA 4.379 4.379 4.194 0.185 RESID 361 (H): CA 57.124 57.124 59.139 -2.015 RESID 361 (H): CB 29.551 29.551 30.016 -0.465 RESID 361 (H): H 7.370 7.370 7.629 -0.259 RESID 362 (L): N 120.734 120.734 120.121 0.613 RESID 362 (L): HA 3.750 3.750 3.883 -0.133 RESID 362 (L): CA 57.153 57.153 57.810 -0.657 RESID 362 (L): CB 40.886 40.886 41.828 -0.942 RESID 362 (L): H 8.365 8.365 7.739 0.626 RESID 363 (A): N 118.919 118.919 120.459 -1.540 RESID 363 (A): HA 3.824 3.824 4.043 -0.219 RESID 363 (A): CA 54.910 54.910 55.442 -0.532 RESID 363 (A): CB 18.000 18.000 18.062 -0.062 RESID 363 (A): H 8.384 8.384 8.591 -0.207 RESID 364 (G): N 103.970 103.970 106.275 -2.305 RESID 364 (G): CA 46.452 46.452 47.168 -0.716 RESID 364 (G): H 7.679 7.679 7.879 -0.200 RESID 365 (E): N 122.387 122.387 120.609 1.778 RESID 365 (E): HA 4.250 4.250 4.269 -0.019 RESID 365 (E): CA 57.100 57.100 57.313 -0.213 RESID 365 (E): CB 29.043 29.043 29.327 -0.284 RESID 365 (E): H 7.724 7.724 7.695 0.029 RESID 366 (L): N 117.748 117.748 117.960 -0.212 RESID 366 (L): HA 4.329 4.329 4.268 0.061 RESID 366 (L): CA 53.898 53.898 55.154 -1.256 RESID 366 (L): CB 40.569 40.569 42.304 -1.735 RESID 366 (L): H 7.813 7.813 8.126 -0.313 RESID 367 (G): N 105.744 105.744 105.840 -0.096 RESID 367 (G): CA 44.900 44.900 45.030 -0.130 RESID 367 (G): H 7.636 7.636 7.417 0.219 RESID 368 (Y): N 119.550 119.550 120.579 -1.029 RESID 368 (Y): HA 4.450 4.450 4.338 0.112 RESID 368 (Y): CA 58.960 58.960 59.118 -0.158 RESID 368 (Y): CB 37.990 37.990 39.317 -1.327 RESID 368 (Y): H 7.958 7.958 7.976 -0.018 RESID 369 (Q): N 123.108 123.108 123.484 -0.376 RESID 369 (Q): HA 4.600 4.600 4.460 0.140 RESID 369 (Q): CA 53.400 53.400 54.529 -1.129 RESID 369 (Q): CB 27.110 27.110 28.477 -1.367 RESID 369 (Q): H 9.767 9.767 8.648 1.119 RESID 370 (P): HA 4.057 4.057 4.284 -0.227 RESID 370 (P): CA 66.262 66.262 65.386 0.876 RESID 370 (P): CB 31.384 31.384 32.051 -0.667 RESID 371 (E): N 116.204 116.204 117.179 -0.975 RESID 371 (E): HA 4.111 4.111 4.080 0.031 RESID 371 (E): CA 58.661 58.661 59.241 -0.580 RESID 371 (E): CB 27.741 27.741 28.385 -0.644 RESID 371 (E): H 9.493 9.493 9.032 0.461 RESID 372 (H): N 120.310 120.310 120.135 0.175 RESID 372 (H): HA 4.425 4.425 4.411 0.014 RESID 372 (H): CA 57.070 57.070 58.890 -1.820 RESID 372 (H): CB 31.818 31.818 30.659 1.159 RESID 372 (H): H 7.424 7.424 7.782 -0.358 RESID 373 (I): N 120.390 120.390 119.966 0.424 RESID 373 (I): HA 3.708 3.708 4.169 -0.461 RESID 373 (I): CA 65.480 65.480 63.729 1.751 RESID 373 (I): CB 37.329 37.329 36.587 0.741 RESID 373 (I): H 7.950 7.950 7.755 0.195 RESID 374 (D): N 117.990 117.990 120.719 -2.729 RESID 374 (D): HA 4.508 4.508 4.517 -0.009 RESID 374 (D): CA 56.504 56.504 57.744 -1.240 RESID 374 (D): CB 40.175 40.175 40.357 -0.182 RESID 374 (D): H 8.142 8.142 7.991 0.151 RESID 375 (S): N 115.373 115.373 115.942 -0.569 RESID 375 (S): HA 4.207 4.207 4.117 0.090 RESID 375 (S): CA 60.962 60.962 61.107 -0.145 RESID 375 (S): CB 61.999 61.999 63.171 -1.172 RESID 375 (S): H 7.485 7.485 7.714 -0.229 RESID 376 (F): N 120.335 120.335 120.240 0.095 RESID 376 (F): HA 4.503 4.503 4.184 0.319 RESID 376 (F): CA 58.170 58.170 60.044 -1.874 RESID 376 (F): CB 37.729 37.729 38.611 -0.882 RESID 376 (F): H 7.787 7.787 8.309 -0.522 RESID 377 (T): N 110.175 110.175 114.430 -4.255 RESID 377 (T): HA 3.908 3.908 4.277 -0.369 RESID 377 (T): CA 64.888 64.888 65.448 -0.561 RESID 377 (T): CB 68.990 68.990 68.963 0.027 RESID 377 (T): H 7.777 7.777 8.455 -0.678 RESID 378 (H): N 116.164 116.164 117.882 -1.718 RESID 378 (H): HA 4.630 4.630 4.594 0.036 RESID 378 (H): CA 55.189 55.189 57.479 -2.290 RESID 378 (H): CB 28.700 28.700 30.341 -1.641 RESID 378 (H): H 7.473 7.473 7.943 -0.470 RESID 379 (E): N 119.465 119.465 120.720 -1.255 RESID 379 (E): HA 4.194 4.194 4.316 -0.122 RESID 379 (E): CA 54.632 54.632 55.914 -1.282 RESID 379 (E): CB 29.247 29.247 30.840 -1.593 RESID 379 (E): H 7.229 7.229 7.708 -0.479 RESID 380 (A): N 123.121 123.121 125.504 -2.383 RESID 380 (A): HA 3.983 3.983 4.168 -0.185 RESID 380 (A): CA 54.134 54.134 53.819 0.315 RESID 380 (A): CB 17.480 17.480 18.845 -1.365 RESID 380 (A): H 8.624 8.624 8.407 0.217 RESID 381 (C): N 114.618 114.618 117.413 -2.795 RESID 381 (C): HA 4.650 4.650 4.792 -0.142 RESID 381 (C): CA 54.700 54.700 55.724 -1.024 RESID 381 (C): CB 26.580 26.580 28.334 -1.754 RESID 381 (C): H 7.962 7.962 7.878 0.084 RESID 382 (P): HA 3.530 3.530 4.240 -0.710 RESID 382 (P): CA 65.150 65.150 64.911 0.239 RESID 382 (P): CB 30.400 30.400 31.128 -0.728 RESID 383 (V): N 114.288 114.288 118.430 -4.142 RESID 383 (V): HA 3.250 3.250 3.459 -0.209 RESID 383 (V): CA 65.300 65.300 64.957 0.343 RESID 383 (V): CB 30.489 30.489 31.466 -0.977 RESID 383 (V): H 7.935 7.935 7.790 0.145 RESID 384 (R): N 120.700 120.700 118.745 1.955 RESID 384 (R): HA 3.782 3.782 3.938 -0.156 RESID 384 (R): CA 58.700 58.700 59.559 -0.859 RESID 384 (R): CB 29.545 29.545 29.774 -0.229 RESID 384 (R): H 7.253 7.253 7.703 -0.450 RESID 385 (A): N 121.849 121.849 122.721 -0.872 RESID 385 (A): HA 4.010 4.010 4.073 -0.063 RESID 385 (A): CA 54.015 54.015 54.924 -0.909 RESID 385 (A): CB 17.600 17.600 18.439 -0.839 RESID 385 (A): H 7.371 7.371 7.439 -0.068 RESID 386 (L): N 120.978 120.978 119.745 1.233 RESID 386 (L): HA 2.817 2.817 3.698 -0.881 RESID 386 (L): CA 56.800 56.800 57.833 -1.032 RESID 386 (L): CB 40.600 40.600 41.596 -0.996 RESID 386 (L): H 7.999 7.999 8.234 -0.235 RESID 387 (L): N 117.377 117.377 118.538 -1.161 RESID 387 (L): HA 4.040 4.040 3.852 0.188 RESID 387 (L): CA 57.390 57.390 58.048 -0.658 RESID 387 (L): CB 40.200 40.200 41.396 -1.196 RESID 387 (L): H 7.973 7.973 7.408 0.565 RESID 388 (A): N 120.700 120.700 121.597 -0.897 RESID 388 (A): HA 4.110 4.110 4.047 0.063 RESID 388 (A): CA 54.162 54.162 55.166 -1.004 RESID 388 (A): CB 17.437 17.437 18.214 -0.777 RESID 388 (A): H 8.086 8.086 7.702 0.384 RESID 389 (S): N 111.963 111.963 114.591 -2.628 RESID 389 (S): HA 4.386 4.386 4.356 0.030 RESID 389 (S): CA 59.878 59.878 61.054 -1.176 RESID 389 (S): CB 62.639 62.639 63.491 -0.852 RESID 389 (S): H 7.446 7.446 8.387 -0.941 RESID 390 (W): N 125.600 125.600 124.911 0.689 RESID 390 (W): HA 4.319 4.319 4.621 -0.302 RESID 390 (W): CA 60.946 60.946 60.911 0.035 RESID 390 (W): CB 27.482 27.482 29.559 -2.077 RESID 390 (W): H 9.032 9.032 8.696 0.336 RESID 391 (A): N 114.481 114.481 118.924 -4.443 RESID 391 (A): HA 3.583 3.583 4.140 -0.557 RESID 391 (A): CA 52.859 52.859 53.925 -1.067 RESID 391 (A): CB 18.590 18.590 18.166 0.424 RESID 391 (A): H 8.312 8.312 8.098 0.214 RESID 392 (T): N 106.369 106.369 112.973 -6.604 RESID 392 (T): HA 4.196 4.196 4.195 0.001 RESID 392 (T): CA 62.128 62.128 64.058 -1.930 RESID 392 (T): CB 69.100 69.100 69.157 -0.057 RESID 392 (T): H 7.238 7.238 7.644 -0.406 RESID 393 (Q): N 121.193 121.193 119.121 2.072 RESID 393 (Q): HA 4.295 4.295 4.612 -0.317 RESID 393 (Q): CA 54.971 54.971 54.396 0.575 RESID 393 (Q): CB 29.130 29.130 31.438 -2.308 RESID 393 (Q): H 7.701 7.701 7.553 0.148 RESID 394 (D): N 121.430 121.430 122.809 -1.379 RESID 394 (D): HA 4.260 4.260 4.298 -0.038 RESID 394 (D): CA 55.700 55.700 56.498 -0.798 RESID 394 (D): CB 39.700 39.700 40.425 -0.725 RESID 394 (D): H 8.623 8.623 8.776 -0.153 RESID 395 (S): N 108.500 108.500 114.794 -6.294 RESID 395 (S): HA 4.293 4.293 4.172 0.121 RESID 395 (S): CA 56.340 56.340 59.394 -3.054 RESID 395 (S): CB 62.319 62.319 63.066 -0.747 RESID 395 (S): H 7.437 7.437 8.021 -0.584 RESID 396 (A): N 127.500 127.500 124.301 3.199 RESID 396 (A): HA 3.974 3.974 2.072 1.902 RESID 396 (A): CA 51.617 51.617 50.476 1.141 RESID 396 (A): CB 15.670 15.670 17.023 -1.353 RESID 396 (A): H 7.077 7.077 7.225 -0.148 RESID 397 (T): N 115.344 115.344 112.304 3.040 RESID 397 (T): HA 4.760 4.760 4.414 0.346 RESID 397 (T): CA 58.900 58.900 61.547 -2.647 RESID 397 (T): CB 70.600 70.600 71.121 -0.521 RESID 397 (T): H 7.802 7.802 7.679 0.123 RESID 398 (L): N 122.107 122.107 124.508 -2.401 RESID 398 (L): HA 4.402 4.402 4.222 0.180 RESID 398 (L): CA 57.949 57.949 58.574 -0.625 RESID 398 (L): CB 40.435 40.435 41.294 -0.859 RESID 398 (L): H 8.686 8.686 8.750 -0.064 RESID 399 (D): N 116.774 116.774 119.166 -2.392 RESID 399 (D): HA 4.340 4.340 4.225 0.115 RESID 399 (D): CA 57.209 57.209 58.081 -0.872 RESID 399 (D): CB 39.800 39.800 40.767 -0.968 RESID 399 (D): H 8.592 8.592 8.240 0.352 RESID 400 (A): N 123.457 123.457 122.262 1.195 RESID 400 (A): HA 4.265 4.265 4.294 -0.029 RESID 400 (A): CA 54.429 54.429 55.164 -0.735 RESID 400 (A): CB 17.800 17.800 18.685 -0.885 RESID 400 (A): H 8.285 8.285 8.128 0.157 RESID 401 (L): N 121.963 121.963 120.570 1.393 RESID 401 (L): HA 3.774 3.774 3.848 -0.074 RESID 401 (L): CA 57.306 57.306 57.874 -0.568 RESID 401 (L): CB 40.560 40.560 42.181 -1.621 RESID 401 (L): H 7.952 7.952 7.989 -0.037 RESID 402 (L): N 117.440 117.440 118.822 -1.382 RESID 402 (L): HA 3.837 3.837 3.854 -0.017 RESID 402 (L): CA 57.400 57.400 58.057 -0.657 RESID 402 (L): CB 39.700 39.700 41.355 -1.655 RESID 402 (L): H 8.633 8.633 8.580 0.053 RESID 403 (A): N 119.971 119.971 121.143 -1.172 RESID 403 (A): HA 3.993 3.993 3.927 0.066 RESID 403 (A): CA 54.500 54.500 55.120 -0.620 RESID 403 (A): CB 17.200 17.200 18.021 -0.821 RESID 403 (A): H 8.132 8.132 8.000 0.132 RESID 404 (A): N 121.297 121.297 121.253 0.044 RESID 404 (A): HA 3.815 3.815 3.991 -0.176 RESID 404 (A): CA 54.800 54.800 54.713 0.087 RESID 404 (A): CB 18.100 18.100 18.555 -0.455 RESID 404 (A): H 7.610 7.610 7.817 -0.207 RESID 405 (L): N 116.480 116.480 118.565 -2.085 RESID 405 (L): HA 3.853 3.853 3.806 0.047 RESID 405 (L): CA 56.591 56.591 57.979 -1.388 RESID 405 (L): CB 41.000 41.000 41.653 -0.653 RESID 405 (L): H 8.009 8.009 8.247 -0.238 RESID 406 (R): N 118.300 118.300 118.496 -0.196 RESID 406 (R): HA 3.804 3.804 4.069 -0.265 RESID 406 (R): CA 59.650 59.650 59.460 0.190 RESID 406 (R): CB 29.300 29.300 29.757 -0.457 RESID 406 (R): H 7.983 7.983 7.887 0.096 RESID 407 (R): N 120.307 120.307 119.264 1.043 RESID 407 (R): HA 4.085 4.085 4.170 -0.085 RESID 407 (R): CA 59.552 59.552 58.111 1.440 RESID 407 (R): CB 29.700 29.700 29.316 0.384 RESID 407 (R): H 7.916 7.916 7.722 0.194 RESID 408 (I): N 110.637 110.637 112.861 -2.224 RESID 408 (I): HA 4.530 4.530 4.416 0.114 RESID 408 (I): CA 60.500 60.500 60.469 0.031 RESID 408 (I): CB 36.148 36.148 37.403 -1.254 RESID 408 (I): H 7.274 7.274 7.285 -0.011 RESID 409 (Q): N 113.647 113.647 116.387 -2.740 RESID 409 (Q): HA 3.962 3.962 3.969 -0.007 RESID 409 (Q): CA 56.289 56.289 57.304 -1.015 RESID 409 (Q): CB 24.550 24.550 26.124 -1.574 RESID 409 (Q): H 7.714 7.714 7.651 0.063 RESID 410 (R): N 117.152 117.152 116.883 0.269 RESID 410 (R): HA 5.039 5.039 4.833 0.206 RESID 410 (R): CA 50.920 50.920 54.040 -3.120 RESID 410 (R): CB 26.600 26.600 30.358 -3.757 RESID 410 (R): H 8.029 8.029 8.128 -0.099 RESID 411 (A): N 123.065 123.065 122.922 0.143 RESID 411 (A): HA 3.854 3.854 3.907 -0.053 RESID 411 (A): CA 54.287 54.287 55.434 -1.147 RESID 411 (A): CB 17.691 17.691 18.483 -0.792 RESID 411 (A): H 8.121 8.121 8.488 -0.367 RESID 412 (D): N 116.575 116.575 118.587 -2.012 RESID 412 (D): HA 4.251 4.251 4.240 0.011 RESID 412 (D): CA 55.566 55.566 56.657 -1.091 RESID 412 (D): CB 38.000 38.000 39.626 -1.626 RESID 412 (D): H 8.916 8.916 8.466 0.450 RESID 413 (L): N 120.881 120.881 120.070 0.811 RESID 413 (L): HA 4.134 4.134 4.006 0.128 RESID 413 (L): CA 56.251 56.251 57.060 -0.809 RESID 413 (L): CB 41.190 41.190 41.917 -0.727 RESID 413 (L): H 7.497 7.497 7.756 -0.259 RESID 414 (V): N 117.403 117.403 119.436 -2.033 RESID 414 (V): HA 3.475 3.475 3.530 -0.055 RESID 414 (V): CA 65.682 65.682 67.221 -1.539 RESID 414 (V): CB 31.000 31.000 31.120 -0.120 RESID 414 (V): H 7.158 7.158 8.345 -1.187 RESID 415 (E): N 118.645 118.645 119.780 -1.135 RESID 415 (E): HA 3.957 3.957 3.870 0.087 RESID 415 (E): CA 58.698 58.698 59.628 -0.930 RESID 415 (E): CB 28.535 28.535 29.550 -1.015 RESID 415 (E): H 8.023 8.023 8.055 -0.032 RESID 416 (S): N 113.570 113.570 114.650 -1.080 RESID 416 (S): HA 4.230 4.230 4.267 -0.037 RESID 416 (S): CA 60.774 60.774 60.912 -0.138 RESID 416 (S): CB 62.641 62.641 63.458 -0.817 RESID 416 (S): H 7.668 7.668 7.508 0.160 RESID 417 (L): N 120.278 120.278 123.619 -3.341 RESID 417 (L): HA 4.220 4.220 4.168 0.052 RESID 417 (L): CA 55.974 55.974 57.461 -1.487 RESID 417 (L): CB 42.477 42.477 42.040 0.437 RESID 417 (L): H 7.727 7.727 7.845 -0.118 RESID 418 (C): N 116.200 116.200 117.220 -1.020 RESID 418 (C): HA 4.490 4.490 4.028 0.462 RESID 418 (C): CA 59.010 59.010 63.195 -4.185 RESID 418 (C): CB 27.300 27.300 26.724 0.577 RESID 418 (C): H 7.855 7.855 8.842 -0.987 RESID 419 (S): N 116.680 116.680 116.501 0.179 RESID 419 (S): HA 4.402 4.402 4.097 0.305 RESID 419 (S): CA 58.284 58.284 61.780 -3.496 RESID 419 (S): CB 63.179 63.179 62.792 0.387 RESID 419 (S): H 7.813 7.813 7.679 0.134 RESID 420 (E): N 122.629 122.629 119.802 2.827 RESID 420 (E): HA 4.338 4.338 4.324 0.014 RESID 420 (E): CA 56.021 56.021 56.907 -0.886 RESID 420 (E): CB 29.569 29.569 29.725 -0.156 RESID 420 (E): H 8.456 8.456 7.634 0.822 RESID 421 (S): N 116.600 116.600 115.582 1.018 RESID 421 (S): HA 4.470 4.470 4.408 0.062 RESID 421 (S): CA 57.800 57.800 58.880 -1.079 RESID 421 (S): CB 63.180 63.180 62.872 0.308 RESID 421 (S): H 8.321 8.321 7.673 0.648 RESID 422 (T): N 115.756 115.756 116.733 -0.977 RESID 422 (T): HA 4.331 4.331 4.393 -0.062 RESID 422 (T): CA 61.100 61.100 61.815 -0.715 RESID 422 (T): CB 69.000 69.000 71.632 -2.632 RESID 422 (T): H 8.144 8.144 7.505 0.639 RESID 423 (A): N 126.280 126.280 127.741 -1.461 RESID 423 (A): HA 4.369 4.369 4.251 0.118 RESID 423 (A): CA 52.060 52.060 52.788 -0.728 RESID 423 (A): CB 18.600 18.600 17.957 0.643 RESID 423 (A): H 8.233 8.233 8.441 -0.208 RESID 424 (T): N 113.047 113.047 116.536 -3.489 RESID 424 (T): HA 4.316 4.316 4.550 -0.234 RESID 424 (T): CA 60.990 60.990 62.173 -1.183 RESID 424 (T): CB 69.200 69.200 70.327 -1.127 RESID 424 (T): H 8.061 8.061 7.718 0.343 RESID 425 (S): N 119.479 119.479 119.603 -0.124 RESID 425 (S): HA 4.755 4.755 4.832 -0.077 RESID 425 (S): CA 55.720 55.720 57.160 -1.440 RESID 425 (S): CB 62.800 62.800 63.099 -0.299 RESID 425 (S): H 8.215 8.215 8.446 -0.231 RESID 426 (P): HA 4.461 4.461 4.495 -0.034 RESID 426 (P): CA 62.851 62.851 63.560 -0.709 RESID 426 (P): CB 31.308 31.308 31.929 -0.621 N HA C CA CB H RESID 336 (Y): 3.010 -0.138 ----- 0.145 -0.166 0.270 RESID 337 (S): -1.123 -0.147 ----- -1.010 -0.451 0.710 RESID 338 (S): 0.680 0.131 ----- -1.013 0.121 -0.184 RESID 339 (L): 0.691 0.081 ----- -0.700 -0.404 0.305 RESID 340 (P): ----- 0.057 ----- -0.523 -3.856 ----- RESID 341 (P): ----- -0.193 ----- -0.477 -0.384 ----- RESID 342 (A): -2.777 -0.022 ----- -0.441 -0.467 0.125 RESID 343 (K): -1.918 0.272 ----- -3.012 -1.246 -0.393 RESID 344 (R): 0.624 -0.352 ----- 0.325 -0.744 -0.211 RESID 345 (E): -1.203 -0.172 ----- -0.837 -0.895 0.202 RESID 346 (E): -0.226 -0.158 ----- -0.456 -0.422 -0.717 RESID 347 (V): 1.077 -0.274 ----- -0.687 -0.160 -0.706 RESID 348 (E): -1.615 -0.544 ----- -0.067 -0.731 0.367 RESID 349 (K): -0.432 -0.313 ----- 0.136 -0.560 0.249 RESID 350 (L): 2.733 -0.181 ----- -0.821 -0.782 -0.260 RESID 351 (L): -1.441 0.063 ----- -0.472 -0.008 0.666 RESID 352 (N): 3.695 -0.075 ----- -0.161 0.090 0.842 RESID 353 (G): -1.452 ----- ----- 0.283 ----- 0.231 RESID 354 (S): -1.280 0.308 ----- -0.348 -0.329 0.125 RESID 355 (A): -0.327 0.206 ----- -0.704 -0.929 0.464 RESID 356 (G): 0.659 ----- ----- -0.565 ----- -0.247 RESID 357 (D): 2.937 0.093 ----- 0.749 -0.439 0.568 RESID 358 (T): -1.461 0.079 ----- -1.974 -1.001 -0.422 RESID 359 (W): -1.171 -0.248 ----- -0.204 -0.746 -0.190 RESID 360 (R): 1.308 0.031 ----- -0.237 -0.546 -0.046 RESID 361 (H): 2.292 0.185 ----- -2.015 -0.465 -0.259 RESID 362 (L): 0.613 -0.133 ----- -0.657 -0.942 0.626 RESID 363 (A): -1.540 -0.219 ----- -0.532 -0.062 -0.207 RESID 364 (G): -2.305 ----- ----- -0.716 ----- -0.200 RESID 365 (E): 1.778 -0.019 ----- -0.213 -0.284 0.029 RESID 366 (L): -0.212 0.061 ----- -1.256 -1.735 -0.313 RESID 367 (G): -0.096 ----- ----- -0.130 ----- 0.219 RESID 368 (Y): -1.029 0.112 ----- -0.158 -1.327 -0.018 RESID 369 (Q): -0.376 0.140 ----- -1.129 -1.367 1.119 RESID 370 (P): ----- -0.227 ----- 0.876 -0.667 ----- RESID 371 (E): -0.975 0.031 ----- -0.580 -0.644 0.461 RESID 372 (H): 0.175 0.014 ----- -1.820 1.159 -0.358 RESID 373 (I): 0.424 -0.461 ----- 1.751 0.741 0.195 RESID 374 (D): -2.729 -0.009 ----- -1.240 -0.182 0.151 RESID 375 (S): -0.569 0.090 ----- -0.145 -1.172 -0.229 RESID 376 (F): 0.095 0.319 ----- -1.874 -0.882 -0.522 RESID 377 (T): -4.255 -0.369 ----- -0.561 0.027 -0.678 RESID 378 (H): -1.718 0.036 ----- -2.290 -1.641 -0.470 RESID 379 (E): -1.255 -0.122 ----- -1.282 -1.593 -0.479 RESID 380 (A): -2.383 -0.185 ----- 0.315 -1.365 0.217 RESID 381 (C): -2.795 -0.142 ----- -1.024 -1.754 0.084 RESID 382 (P): ----- -0.710 ----- 0.239 -0.728 ----- RESID 383 (V): -4.142 -0.209 ----- 0.343 -0.977 0.145 RESID 384 (R): 1.955 -0.156 ----- -0.859 -0.229 -0.450 RESID 385 (A): -0.872 -0.063 ----- -0.909 -0.839 -0.068 RESID 386 (L): 1.233 -0.881 ----- -1.032 -0.996 -0.235 RESID 387 (L): -1.161 0.188 ----- -0.658 -1.196 0.565 RESID 388 (A): -0.897 0.063 ----- -1.004 -0.777 0.384 RESID 389 (S): -2.628 0.030 ----- -1.176 -0.852 -0.941 RESID 390 (W): 0.689 -0.302 ----- 0.035 -2.077 0.336 RESID 391 (A): -4.443 -0.557 ----- -1.067 0.424 0.214 RESID 392 (T): -6.604 0.001 ----- -1.930 -0.057 -0.406 RESID 393 (Q): 2.072 -0.317 ----- 0.575 -2.308 0.148 RESID 394 (D): -1.379 -0.038 ----- -0.798 -0.725 -0.153 RESID 395 (S): -6.294 0.121 ----- -3.054 -0.747 -0.584 RESID 396 (A): 3.199 1.902 ----- 1.141 -1.353 -0.148 RESID 397 (T): 3.040 0.346 ----- -2.647 -0.521 0.123 RESID 398 (L): -2.401 0.180 ----- -0.625 -0.859 -0.064 RESID 399 (D): -2.392 0.115 ----- -0.872 -0.968 0.352 RESID 400 (A): 1.195 -0.029 ----- -0.735 -0.885 0.157 RESID 401 (L): 1.393 -0.074 ----- -0.568 -1.621 -0.037 RESID 402 (L): -1.382 -0.017 ----- -0.657 -1.655 0.053 RESID 403 (A): -1.172 0.066 ----- -0.620 -0.821 0.132 RESID 404 (A): 0.044 -0.176 ----- 0.087 -0.455 -0.207 RESID 405 (L): -2.085 0.047 ----- -1.388 -0.653 -0.238 RESID 406 (R): -0.196 -0.265 ----- 0.190 -0.457 0.096 RESID 407 (R): 1.043 -0.085 ----- 1.440 0.384 0.194 RESID 408 (I): -2.224 0.114 ----- 0.031 -1.254 -0.011 RESID 409 (Q): -2.740 -0.007 ----- -1.015 -1.574 0.063 RESID 410 (R): 0.269 0.206 ----- -3.120 -3.757 -0.099 RESID 411 (A): 0.143 -0.053 ----- -1.147 -0.792 -0.367 RESID 412 (D): -2.012 0.011 ----- -1.091 -1.626 0.450 RESID 413 (L): 0.811 0.128 ----- -0.809 -0.727 -0.259 RESID 414 (V): -2.033 -0.055 ----- -1.539 -0.120 -1.187 RESID 415 (E): -1.135 0.087 ----- -0.930 -1.015 -0.032 RESID 416 (S): -1.080 -0.037 ----- -0.138 -0.817 0.160 RESID 417 (L): -3.341 0.052 ----- -1.487 0.437 -0.118 RESID 418 (C): -1.020 0.462 ----- -4.185 0.577 -0.987 RESID 419 (S): 0.179 0.305 ----- -3.496 0.387 0.134 RESID 420 (E): 2.827 0.014 ----- -0.886 -0.156 0.822 RESID 421 (S): 1.018 0.062 ----- -1.079 0.308 0.648 RESID 422 (T): -0.977 -0.062 ----- -0.715 -2.632 0.639 RESID 423 (A): -1.461 0.118 ----- -0.728 0.643 -0.208 RESID 424 (T): -3.489 -0.234 ----- -1.183 -1.127 0.343 RESID 425 (S): -0.124 -0.077 ----- -1.440 -0.299 -0.231 RESID 426 (P): ----- -0.034 ----- -0.709 -0.621 ----- DATA CS_STAT_INFO N RMS: 2.092 ppm Count: 87 Average Difference: 0.644 +/- 2.001 ppm DATA CS_STAT_INFO HA RMS: 0.310 ppm Count: 96 Average Difference: 0.003 +/- 0.312 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.244 ppm Count: 92 Average Difference: 0.750 +/- 0.998 ppm DATA CS_STAT_INFO CB RMS: 1.157 ppm Count: 88 Average Difference: 0.778 +/- 0.862 ppm DATA CS_STAT_INFO HN RMS: 0.418 ppm Count: 87 Average Difference: -0.002 +/- 0.420 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 335 (L): N 120.860 120.860 121.707 -0.847 RESID 335 (L): HA 4.203 4.203 4.315 -0.112 RESID 335 (L): CA 54.890 54.890 55.027 -0.137 RESID 335 (L): CB 40.860 40.860 42.655 -1.795 RESID 335 (L): H 8.289 8.289 7.969 0.320 RESID 336 (Y): N 127.150 127.150 122.796 4.354 RESID 336 (Y): HA 4.042 4.042 4.165 -0.123 RESID 336 (Y): CA 61.360 61.360 60.986 0.374 RESID 336 (Y): CB 38.768 38.768 38.302 0.466 RESID 336 (Y): H 9.027 9.027 8.634 0.393 RESID 337 (S): N 111.560 111.560 113.165 -1.605 RESID 337 (S): HA 3.926 3.926 4.120 -0.194 RESID 337 (S): CA 59.251 59.251 60.426 -1.175 RESID 337 (S): CB 62.235 62.235 62.737 -0.502 RESID 337 (S): H 9.318 9.318 8.477 0.841 RESID 338 (S): N 115.800 115.800 114.979 0.821 RESID 338 (S): HA 4.465 4.465 4.361 0.104 RESID 338 (S): CA 58.120 58.120 59.164 -1.044 RESID 338 (S): CB 63.663 63.663 63.578 0.085 RESID 338 (S): H 7.459 7.459 7.763 -0.304 RESID 339 (L): N 123.972 123.972 123.193 0.779 RESID 339 (L): HA 4.366 4.366 4.328 0.038 RESID 339 (L): CA 52.936 52.936 53.423 -0.487 RESID 339 (L): CB 40.889 40.889 41.302 -0.413 RESID 339 (L): H 7.520 7.520 7.211 0.309 RESID 340 (P): HA 4.723 4.723 4.696 0.027 RESID 340 (P): CA 60.800 60.800 61.279 -0.479 RESID 340 (P): CB 27.300 27.300 31.233 -3.933 RESID 341 (P): HA 3.971 3.971 4.209 -0.238 RESID 341 (P): CA 65.204 65.204 65.434 -0.230 RESID 341 (P): CB 31.100 31.100 31.538 -0.438 RESID 342 (A): N 117.460 117.460 121.867 -4.407 RESID 342 (A): HA 4.125 4.125 4.023 0.102 RESID 342 (A): CA 54.529 54.529 55.113 -0.584 RESID 342 (A): CB 17.700 17.700 18.054 -0.354 RESID 342 (A): H 8.625 8.625 8.337 0.288 RESID 343 (K): N 117.364 117.364 118.923 -1.559 RESID 343 (K): HA 4.295 4.295 3.977 0.318 RESID 343 (K): CA 56.167 56.167 59.116 -2.949 RESID 343 (K): CB 30.889 30.889 31.825 -0.936 RESID 343 (K): H 7.254 7.254 7.653 -0.399 RESID 344 (R): N 118.680 118.680 118.309 0.371 RESID 344 (R): HA 3.850 3.850 4.023 -0.173 RESID 344 (R): CA 59.660 59.660 58.608 1.052 RESID 344 (R): CB 29.300 29.300 29.457 -0.157 RESID 344 (R): H 7.410 7.410 7.585 -0.175 RESID 345 (E): N 118.035 118.035 119.147 -1.112 RESID 345 (E): HA 3.926 3.926 4.075 -0.149 RESID 345 (E): CA 58.720 58.720 59.461 -0.741 RESID 345 (E): CB 28.600 28.600 29.425 -0.825 RESID 345 (E): H 8.267 8.267 7.599 0.668 RESID 346 (E): N 119.810 119.810 120.409 -0.599 RESID 346 (E): HA 3.950 3.950 4.097 -0.147 RESID 346 (E): CA 59.000 59.000 59.260 -0.260 RESID 346 (E): CB 29.113 29.113 29.406 -0.293 RESID 346 (E): H 7.444 7.444 8.059 -0.615 RESID 347 (V): N 119.540 119.540 118.202 1.338 RESID 347 (V): HA 3.470 3.470 3.736 -0.266 RESID 347 (V): CA 66.267 66.267 67.064 -0.797 RESID 347 (V): CB 30.800 30.800 30.978 -0.178 RESID 347 (V): H 7.938 7.938 8.698 -0.760 RESID 348 (E): N 118.250 118.250 118.814 -0.564 RESID 348 (E): HA 3.513 3.513 4.114 -0.601 RESID 348 (E): CA 59.609 59.609 59.422 0.187 RESID 348 (E): CB 28.620 28.620 29.360 -0.740 RESID 348 (E): H 8.094 8.094 7.836 0.258 RESID 349 (K): N 118.860 118.860 119.205 -0.345 RESID 349 (K): HA 3.948 3.948 4.145 -0.197 RESID 349 (K): CA 59.000 59.000 58.885 0.115 RESID 349 (K): CB 31.809 31.809 32.624 -0.815 RESID 349 (K): H 8.319 8.319 8.095 0.225 RESID 350 (L): N 120.820 120.820 119.640 1.180 RESID 350 (L): HA 4.050 4.050 4.170 -0.120 RESID 350 (L): CA 56.954 56.954 58.040 -1.086 RESID 350 (L): CB 41.300 41.300 41.748 -0.448 RESID 350 (L): H 8.020 8.020 8.577 -0.557 RESID 351 (L): N 117.800 117.800 118.644 -0.844 RESID 351 (L): HA 4.020 4.020 3.987 0.033 RESID 351 (L): CA 56.700 56.700 56.726 -0.026 RESID 351 (L): CB 41.470 41.470 41.394 0.076 RESID 351 (L): H 8.205 8.205 7.673 0.532 RESID 352 (N): N 118.847 118.847 115.903 2.944 RESID 352 (N): HA 4.487 4.487 4.597 -0.110 RESID 352 (N): CA 54.980 54.980 54.822 0.158 RESID 352 (N): CB 38.660 38.660 38.625 0.035 RESID 352 (N): H 8.613 8.613 7.574 1.039 RESID 353 (G): N 104.836 104.836 106.589 -1.753 RESID 353 (G): CA 45.100 45.100 44.953 0.147 RESID 353 (G): H 7.803 7.803 7.561 0.242 RESID 354 (S): N 115.370 115.370 116.573 -1.203 RESID 354 (S): HA 4.530 4.530 4.216 0.314 RESID 354 (S): CA 58.317 58.317 58.696 -0.379 RESID 354 (S): CB 63.678 63.678 64.017 -0.340 RESID 354 (S): H 7.567 7.567 7.375 0.192 RESID 355 (A): N 124.206 124.206 125.071 -0.865 RESID 355 (A): HA 4.455 4.455 4.259 0.196 RESID 355 (A): CA 51.960 51.960 52.716 -0.756 RESID 355 (A): CB 18.545 18.545 19.519 -0.974 RESID 355 (A): H 8.334 8.334 7.764 0.570 RESID 356 (G): N 108.886 108.886 107.848 1.038 RESID 356 (G): CA 46.340 46.340 46.895 -0.555 RESID 356 (G): H 8.613 8.613 8.889 -0.276 RESID 357 (D): N 119.161 119.161 116.374 2.787 RESID 357 (D): HA 4.490 4.490 4.335 0.155 RESID 357 (D): CA 53.700 53.700 52.882 0.818 RESID 357 (D): CB 39.418 39.418 39.797 -0.379 RESID 357 (D): H 8.534 8.534 7.996 0.538 RESID 358 (T): N 116.000 116.000 117.429 -1.429 RESID 358 (T): HA 3.855 3.855 3.835 0.020 RESID 358 (T): CA 66.123 66.123 67.983 -1.860 RESID 358 (T): CB 67.860 67.860 68.892 -1.032 RESID 358 (T): H 7.864 7.864 8.274 -0.410 RESID 359 (W): N 118.670 118.670 119.655 -0.985 RESID 359 (W): HA 3.930 3.930 4.213 -0.283 RESID 359 (W): CA 59.500 59.500 59.411 0.089 RESID 359 (W): CB 26.859 26.859 27.453 -0.594 RESID 359 (W): H 8.287 8.287 8.426 -0.139 RESID 360 (R): N 122.263 122.263 121.211 1.052 RESID 360 (R): HA 2.995 2.995 3.224 -0.229 RESID 360 (R): CA 58.797 58.797 58.982 -0.185 RESID 360 (R): CB 28.650 28.650 29.247 -0.597 RESID 360 (R): H 6.341 6.341 6.412 -0.071 RESID 361 (H): N 120.604 120.604 118.509 2.095 RESID 361 (H): HA 4.379 4.379 4.201 0.178 RESID 361 (H): CA 57.124 57.124 59.073 -1.949 RESID 361 (H): CB 29.551 29.551 29.896 -0.345 RESID 361 (H): H 7.370 7.370 7.617 -0.247 RESID 362 (L): N 120.734 120.734 120.122 0.612 RESID 362 (L): HA 3.750 3.750 3.880 -0.130 RESID 362 (L): CA 57.153 57.153 57.671 -0.518 RESID 362 (L): CB 40.886 40.886 41.753 -0.867 RESID 362 (L): H 8.365 8.365 7.660 0.705 RESID 363 (A): N 118.919 118.919 120.449 -1.530 RESID 363 (A): HA 3.824 3.824 3.904 -0.080 RESID 363 (A): CA 54.910 54.910 55.422 -0.512 RESID 363 (A): CB 18.000 18.000 17.982 0.018 RESID 363 (A): H 8.384 8.384 8.450 -0.066 RESID 364 (G): N 103.970 103.970 106.012 -2.042 RESID 364 (G): CA 46.452 46.452 47.147 -0.695 RESID 364 (G): H 7.679 7.679 7.783 -0.104 RESID 365 (E): N 122.387 122.387 120.195 2.192 RESID 365 (E): HA 4.250 4.250 4.337 -0.087 RESID 365 (E): CA 57.100 57.100 56.861 0.239 RESID 365 (E): CB 29.043 29.043 29.415 -0.372 RESID 365 (E): H 7.724 7.724 7.691 0.033 RESID 366 (L): N 117.748 117.748 118.764 -1.016 RESID 366 (L): HA 4.329 4.329 4.251 0.078 RESID 366 (L): CA 53.898 53.898 54.951 -1.053 RESID 366 (L): CB 40.569 40.569 42.132 -1.563 RESID 366 (L): H 7.813 7.813 8.001 -0.188 RESID 367 (G): N 105.744 105.744 105.298 0.446 RESID 367 (G): CA 44.900 44.900 45.151 -0.251 RESID 367 (G): H 7.636 7.636 7.309 0.327 RESID 368 (Y): N 119.550 119.550 120.186 -0.636 RESID 368 (Y): HA 4.450 4.450 4.250 0.201 RESID 368 (Y): CA 58.960 58.960 59.231 -0.272 RESID 368 (Y): CB 37.990 37.990 39.080 -1.090 RESID 368 (Y): H 7.958 7.958 7.885 0.073 RESID 369 (Q): N 123.108 123.108 123.825 -0.717 RESID 369 (Q): HA 4.600 4.600 4.413 0.187 RESID 369 (Q): CA 53.400 53.400 55.430 -2.030 RESID 369 (Q): CB 27.110 27.110 28.787 -1.677 RESID 369 (Q): H 9.767 9.767 8.560 1.207 RESID 370 (P): HA 4.057 4.057 4.298 -0.241 RESID 370 (P): CA 66.262 66.262 65.496 0.766 RESID 370 (P): CB 31.384 31.384 31.884 -0.499 RESID 371 (E): N 116.204 116.204 117.679 -1.475 RESID 371 (E): HA 4.111 4.111 4.088 0.023 RESID 371 (E): CA 58.661 58.661 59.228 -0.567 RESID 371 (E): CB 27.741 27.741 28.646 -0.905 RESID 371 (E): H 9.493 9.493 9.162 0.331 RESID 372 (H): N 120.310 120.310 119.236 1.074 RESID 372 (H): HA 4.425 4.425 4.203 0.222 RESID 372 (H): CA 57.070 57.070 59.211 -2.141 RESID 372 (H): CB 31.818 31.818 30.271 1.547 RESID 372 (H): H 7.424 7.424 7.755 -0.331 RESID 373 (I): N 120.390 120.390 120.755 -0.365 RESID 373 (I): HA 3.708 3.708 4.096 -0.388 RESID 373 (I): CA 65.480 65.480 65.903 -0.423 RESID 373 (I): CB 37.329 37.329 37.845 -0.516 RESID 373 (I): H 7.950 7.950 7.776 0.174 RESID 374 (D): N 117.990 117.990 120.225 -2.235 RESID 374 (D): HA 4.508 4.508 4.519 -0.011 RESID 374 (D): CA 56.504 56.504 57.157 -0.653 RESID 374 (D): CB 40.175 40.175 40.473 -0.298 RESID 374 (D): H 8.142 8.142 8.121 0.021 RESID 375 (S): N 115.373 115.373 115.273 0.100 RESID 375 (S): HA 4.207 4.207 4.236 -0.029 RESID 375 (S): CA 60.962 60.962 60.945 0.017 RESID 375 (S): CB 61.999 61.999 63.129 -1.130 RESID 375 (S): H 7.485 7.485 7.675 -0.190 RESID 376 (F): N 120.335 120.335 119.732 0.603 RESID 376 (F): HA 4.503 4.503 4.423 0.080 RESID 376 (F): CA 58.170 58.170 59.178 -1.008 RESID 376 (F): CB 37.729 37.729 38.863 -1.134 RESID 376 (F): H 7.787 7.787 8.179 -0.392 RESID 377 (T): N 110.175 110.175 112.810 -2.635 RESID 377 (T): HA 3.908 3.908 4.406 -0.498 RESID 377 (T): CA 64.888 64.888 65.426 -0.538 RESID 377 (T): CB 68.990 68.990 68.816 0.174 RESID 377 (T): H 7.777 7.777 8.653 -0.876 RESID 378 (H): N 116.164 116.164 118.667 -2.503 RESID 378 (H): HA 4.630 4.630 4.766 -0.136 RESID 378 (H): CA 55.189 55.189 55.495 -0.306 RESID 378 (H): CB 28.700 28.700 30.488 -1.788 RESID 378 (H): H 7.473 7.473 8.005 -0.532 RESID 379 (E): N 119.465 119.465 120.019 -0.554 RESID 379 (E): HA 4.194 4.194 4.421 -0.227 RESID 379 (E): CA 54.632 54.632 54.968 -0.336 RESID 379 (E): CB 29.247 29.247 31.099 -1.852 RESID 379 (E): H 7.229 7.229 7.645 -0.416 RESID 380 (A): N 123.121 123.121 127.268 -4.147 RESID 380 (A): HA 3.983 3.983 4.298 -0.315 RESID 380 (A): CA 54.134 54.134 53.278 0.856 RESID 380 (A): CB 17.480 17.480 19.402 -1.923 RESID 380 (A): H 8.624 8.624 8.473 0.151 RESID 381 (C): N 114.618 114.618 117.603 -2.985 RESID 381 (C): HA 4.650 4.650 4.875 -0.225 RESID 381 (C): CA 54.700 54.700 56.055 -1.355 RESID 381 (C): CB 26.580 26.580 28.333 -1.753 RESID 381 (C): H 7.962 7.962 8.013 -0.051 RESID 382 (P): HA 3.530 3.530 3.972 -0.442 RESID 382 (P): CA 65.150 65.150 65.119 0.031 RESID 382 (P): CB 30.400 30.400 31.001 -0.601 RESID 383 (V): N 114.288 114.288 118.826 -4.538 RESID 383 (V): HA 3.250 3.250 3.500 -0.250 RESID 383 (V): CA 65.300 65.300 65.179 0.121 RESID 383 (V): CB 30.489 30.489 31.468 -0.979 RESID 383 (V): H 7.935 7.935 7.644 0.291 RESID 384 (R): N 120.700 120.700 120.072 0.628 RESID 384 (R): HA 3.782 3.782 3.913 -0.131 RESID 384 (R): CA 58.700 58.700 59.415 -0.715 RESID 384 (R): CB 29.545 29.545 29.600 -0.055 RESID 384 (R): H 7.253 7.253 7.438 -0.185 RESID 385 (A): N 121.849 121.849 122.698 -0.849 RESID 385 (A): HA 4.010 4.010 4.063 -0.053 RESID 385 (A): CA 54.015 54.015 54.861 -0.846 RESID 385 (A): CB 17.600 17.600 18.259 -0.659 RESID 385 (A): H 7.371 7.371 7.295 0.076 RESID 386 (L): N 120.978 120.978 120.017 0.961 RESID 386 (L): HA 2.817 2.817 3.578 -0.761 RESID 386 (L): CA 56.800 56.800 57.722 -0.922 RESID 386 (L): CB 40.600 40.600 41.743 -1.143 RESID 386 (L): H 7.999 7.999 8.066 -0.067 RESID 387 (L): N 117.377 117.377 118.334 -0.957 RESID 387 (L): HA 4.040 4.040 3.974 0.066 RESID 387 (L): CA 57.390 57.390 57.797 -0.407 RESID 387 (L): CB 40.200 40.200 41.550 -1.350 RESID 387 (L): H 7.973 7.973 7.735 0.238 RESID 388 (A): N 120.700 120.700 122.799 -2.099 RESID 388 (A): HA 4.110 4.110 3.979 0.131 RESID 388 (A): CA 54.162 54.162 55.310 -1.148 RESID 388 (A): CB 17.437 17.437 18.253 -0.816 RESID 388 (A): H 8.086 8.086 8.313 -0.227 RESID 389 (S): N 111.963 111.963 113.874 -1.911 RESID 389 (S): HA 4.386 4.386 4.425 -0.039 RESID 389 (S): CA 59.878 59.878 60.719 -0.841 RESID 389 (S): CB 62.639 62.639 63.625 -0.986 RESID 389 (S): H 7.446 7.446 8.248 -0.802 RESID 390 (W): N 125.600 125.600 123.569 2.031 RESID 390 (W): HA 4.319 4.319 4.630 -0.311 RESID 390 (W): CA 60.946 60.946 60.823 0.123 RESID 390 (W): CB 27.482 27.482 29.817 -2.335 RESID 390 (W): H 9.032 9.032 8.399 0.633 RESID 391 (A): N 114.481 114.481 119.855 -5.374 RESID 391 (A): HA 3.583 3.583 4.141 -0.558 RESID 391 (A): CA 52.859 52.859 54.196 -1.337 RESID 391 (A): CB 18.590 18.590 18.622 -0.032 RESID 391 (A): H 8.312 8.312 8.055 0.257 RESID 392 (T): N 106.369 106.369 110.823 -4.454 RESID 392 (T): HA 4.196 4.196 4.170 0.026 RESID 392 (T): CA 62.128 62.128 63.438 -1.310 RESID 392 (T): CB 69.100 69.100 68.296 0.804 RESID 392 (T): H 7.238 7.238 7.710 -0.472 RESID 393 (Q): N 121.193 121.193 120.334 0.859 RESID 393 (Q): HA 4.295 4.295 4.622 -0.327 RESID 393 (Q): CA 54.971 54.971 54.487 0.484 RESID 393 (Q): CB 29.130 29.130 31.631 -2.501 RESID 393 (Q): H 7.701 7.701 7.368 0.333 RESID 394 (D): N 121.430 121.430 122.236 -0.806 RESID 394 (D): HA 4.260 4.260 4.319 -0.059 RESID 394 (D): CA 55.700 55.700 56.413 -0.713 RESID 394 (D): CB 39.700 39.700 40.468 -0.768 RESID 394 (D): H 8.623 8.623 8.730 -0.107 RESID 395 (S): N 108.500 108.500 113.987 -5.487 RESID 395 (S): HA 4.293 4.293 4.215 0.078 RESID 395 (S): CA 56.340 56.340 58.847 -2.507 RESID 395 (S): CB 62.319 62.319 63.109 -0.790 RESID 395 (S): H 7.437 7.437 7.859 -0.422 RESID 396 (A): N 127.500 127.500 124.649 2.851 RESID 396 (A): HA 3.974 3.974 2.046 1.929 RESID 396 (A): CA 51.617 51.617 50.556 1.061 RESID 396 (A): CB 15.670 15.670 16.954 -1.284 RESID 396 (A): H 7.077 7.077 7.221 -0.144 RESID 397 (T): N 115.344 115.344 111.780 3.564 RESID 397 (T): HA 4.760 4.760 4.519 0.241 RESID 397 (T): CA 58.900 58.900 61.550 -2.651 RESID 397 (T): CB 70.600 70.600 70.989 -0.389 RESID 397 (T): H 7.802 7.802 7.536 0.266 RESID 398 (L): N 122.107 122.107 124.852 -2.745 RESID 398 (L): HA 4.402 4.402 4.072 0.330 RESID 398 (L): CA 57.949 57.949 58.942 -0.993 RESID 398 (L): CB 40.435 40.435 41.769 -1.333 RESID 398 (L): H 8.686 8.686 9.172 -0.486 RESID 399 (D): N 116.774 116.774 118.541 -1.767 RESID 399 (D): HA 4.340 4.340 4.256 0.084 RESID 399 (D): CA 57.209 57.209 57.838 -0.629 RESID 399 (D): CB 39.800 39.800 40.226 -0.426 RESID 399 (D): H 8.592 8.592 8.570 0.022 RESID 400 (A): N 123.457 123.457 122.709 0.748 RESID 400 (A): HA 4.265 4.265 4.258 0.007 RESID 400 (A): CA 54.429 54.429 55.033 -0.604 RESID 400 (A): CB 17.800 17.800 18.679 -0.879 RESID 400 (A): H 8.285 8.285 8.208 0.077 RESID 401 (L): N 121.963 121.963 120.681 1.282 RESID 401 (L): HA 3.774 3.774 3.876 -0.102 RESID 401 (L): CA 57.306 57.306 58.055 -0.749 RESID 401 (L): CB 40.560 40.560 42.222 -1.662 RESID 401 (L): H 7.952 7.952 8.244 -0.292 RESID 402 (L): N 117.440 117.440 118.115 -0.675 RESID 402 (L): HA 3.837 3.837 3.892 -0.055 RESID 402 (L): CA 57.400 57.400 57.908 -0.508 RESID 402 (L): CB 39.700 39.700 41.484 -1.784 RESID 402 (L): H 8.633 8.633 8.655 -0.022 RESID 403 (A): N 119.971 119.971 120.993 -1.022 RESID 403 (A): HA 3.993 3.993 4.021 -0.028 RESID 403 (A): CA 54.500 54.500 54.891 -0.391 RESID 403 (A): CB 17.200 17.200 18.136 -0.936 RESID 403 (A): H 8.132 8.132 7.801 0.331 RESID 404 (A): N 121.297 121.297 121.707 -0.410 RESID 404 (A): HA 3.815 3.815 3.982 -0.167 RESID 404 (A): CA 54.800 54.800 54.855 -0.055 RESID 404 (A): CB 18.100 18.100 18.382 -0.282 RESID 404 (A): H 7.610 7.610 8.078 -0.468 RESID 405 (L): N 116.480 116.480 116.651 -0.171 RESID 405 (L): HA 3.853 3.853 3.942 -0.089 RESID 405 (L): CA 56.591 56.591 57.870 -1.279 RESID 405 (L): CB 41.000 41.000 41.162 -0.162 RESID 405 (L): H 8.009 8.009 8.307 -0.298 RESID 406 (R): N 118.300 118.300 117.828 0.472 RESID 406 (R): HA 3.804 3.804 4.063 -0.259 RESID 406 (R): CA 59.650 59.650 59.633 0.017 RESID 406 (R): CB 29.300 29.300 29.872 -0.572 RESID 406 (R): H 7.983 7.983 7.591 0.392 RESID 407 (R): N 120.307 120.307 119.901 0.406 RESID 407 (R): HA 4.085 4.085 4.152 -0.067 RESID 407 (R): CA 59.552 59.552 58.151 1.401 RESID 407 (R): CB 29.700 29.700 29.176 0.524 RESID 407 (R): H 7.916 7.916 7.545 0.371 RESID 408 (I): N 110.637 110.637 112.816 -2.179 RESID 408 (I): HA 4.530 4.530 4.258 0.272 RESID 408 (I): CA 60.500 60.500 61.226 -0.726 RESID 408 (I): CB 36.148 36.148 37.296 -1.148 RESID 408 (I): H 7.274 7.274 7.392 -0.118 RESID 409 (Q): N 113.647 113.647 116.683 -3.036 RESID 409 (Q): HA 3.962 3.962 4.046 -0.084 RESID 409 (Q): CA 56.289 56.289 57.382 -1.093 RESID 409 (Q): CB 24.550 24.550 26.135 -1.585 RESID 409 (Q): H 7.714 7.714 7.854 -0.140 RESID 410 (R): N 117.152 117.152 114.639 2.513 RESID 410 (R): HA 5.039 5.039 4.886 0.153 RESID 410 (R): CA 50.920 50.920 55.013 -4.093 RESID 410 (R): CB 26.600 26.600 30.412 -3.812 RESID 410 (R): H 8.029 8.029 7.981 0.048 RESID 411 (A): N 123.065 123.065 123.843 -0.778 RESID 411 (A): HA 3.854 3.854 3.970 -0.116 RESID 411 (A): CA 54.287 54.287 53.919 0.367 RESID 411 (A): CB 17.691 17.691 18.400 -0.709 RESID 411 (A): H 8.121 8.121 8.185 -0.064 RESID 412 (D): N 116.575 116.575 119.518 -2.943 RESID 412 (D): HA 4.251 4.251 4.219 0.032 RESID 412 (D): CA 55.566 55.566 56.642 -1.076 RESID 412 (D): CB 38.000 38.000 39.688 -1.688 RESID 412 (D): H 8.916 8.916 8.203 0.713 RESID 413 (L): N 120.881 120.881 120.489 0.392 RESID 413 (L): HA 4.134 4.134 4.093 0.041 RESID 413 (L): CA 56.251 56.251 56.940 -0.689 RESID 413 (L): CB 41.190 41.190 42.041 -0.851 RESID 413 (L): H 7.497 7.497 7.428 0.069 RESID 414 (V): N 117.403 117.403 119.203 -1.800 RESID 414 (V): HA 3.475 3.475 3.571 -0.096 RESID 414 (V): CA 65.682 65.682 66.602 -0.920 RESID 414 (V): CB 31.000 31.000 31.291 -0.291 RESID 414 (V): H 7.158 7.158 7.838 -0.680 RESID 415 (E): N 118.645 118.645 120.280 -1.635 RESID 415 (E): HA 3.957 3.957 3.941 0.016 RESID 415 (E): CA 58.698 58.698 59.930 -1.232 RESID 415 (E): CB 28.535 28.535 29.378 -0.843 RESID 415 (E): H 8.023 8.023 7.789 0.234 RESID 416 (S): N 113.570 113.570 114.638 -1.068 RESID 416 (S): HA 4.230 4.230 4.218 0.012 RESID 416 (S): CA 60.774 60.774 61.591 -0.817 RESID 416 (S): CB 62.641 62.641 63.375 -0.734 RESID 416 (S): H 7.668 7.668 7.523 0.145 RESID 417 (L): N 120.278 120.278 120.970 -0.692 RESID 417 (L): HA 4.220 4.220 4.215 0.005 RESID 417 (L): CA 55.974 55.974 56.791 -0.817 RESID 417 (L): CB 42.477 42.477 42.147 0.330 RESID 417 (L): H 7.727 7.727 7.489 0.238 RESID 418 (C): N 116.200 116.200 119.950 -3.750 RESID 418 (C): HA 4.490 4.490 3.935 0.555 RESID 418 (C): CA 59.010 59.010 63.579 -4.569 RESID 418 (C): CB 27.300 27.300 26.929 0.371 RESID 418 (C): H 7.855 7.855 8.843 -0.988 RESID 419 (S): N 116.680 116.680 115.612 1.068 RESID 419 (S): HA 4.402 4.402 4.137 0.265 RESID 419 (S): CA 58.284 58.284 61.423 -3.139 RESID 419 (S): CB 63.179 63.179 62.842 0.337 RESID 419 (S): H 7.813 7.813 8.001 -0.188 RESID 420 (E): N 122.629 122.629 119.666 2.963 RESID 420 (E): HA 4.338 4.338 4.328 0.010 RESID 420 (E): CA 56.021 56.021 56.839 -0.818 RESID 420 (E): CB 29.569 29.569 29.884 -0.315 RESID 420 (E): H 8.456 8.456 7.723 0.733 RESID 421 (S): N 116.600 116.600 112.800 3.800 RESID 421 (S): HA 4.470 4.470 4.277 0.193 RESID 421 (S): CA 57.800 57.800 60.253 -2.453 RESID 421 (S): CB 63.180 63.180 63.810 -0.630 RESID 421 (S): H 8.321 8.321 7.774 0.547 RESID 422 (T): N 115.756 115.756 113.734 2.022 RESID 422 (T): HA 4.331 4.331 3.980 0.351 RESID 422 (T): CA 61.100 61.100 63.813 -2.713 RESID 422 (T): CB 69.000 69.000 66.572 2.428 RESID 422 (T): H 8.144 8.144 8.233 -0.089 RESID 423 (A): N 126.280 126.280 123.331 2.949 RESID 423 (A): HA 4.369 4.369 4.153 0.216 RESID 423 (A): CA 52.060 52.060 53.621 -1.561 RESID 423 (A): CB 18.600 18.600 19.765 -1.165 RESID 423 (A): H 8.233 8.233 8.317 -0.084 RESID 424 (T): N 113.047 113.047 113.344 -0.297 RESID 424 (T): HA 4.316 4.316 4.539 -0.223 RESID 424 (T): CA 60.990 60.990 61.492 -0.502 RESID 424 (T): CB 69.200 69.200 71.629 -2.429 RESID 424 (T): H 8.061 8.061 7.705 0.356 RESID 425 (S): N 119.479 119.479 117.960 1.519 RESID 425 (S): HA 4.755 4.755 4.907 -0.152 RESID 425 (S): CA 55.720 55.720 56.113 -0.393 RESID 425 (S): CB 62.800 62.800 63.409 -0.609 RESID 425 (S): H 8.215 8.215 8.516 -0.301 RESID 426 (P): HA 4.461 4.461 4.439 0.022 RESID 426 (P): CA 62.851 62.851 64.092 -1.241 RESID 426 (P): CB 31.308 31.308 32.162 -0.854 N HA C CA CB H RESID 336 (Y): 4.354 -0.123 ----- 0.374 0.466 0.393 RESID 337 (S): -1.605 -0.194 ----- -1.175 -0.502 0.841 RESID 338 (S): 0.821 0.104 ----- -1.044 0.085 -0.304 RESID 339 (L): 0.779 0.038 ----- -0.487 -0.413 0.309 RESID 340 (P): ----- 0.027 ----- -0.479 -3.933 ----- RESID 341 (P): ----- -0.238 ----- -0.230 -0.438 ----- RESID 342 (A): -4.407 0.102 ----- -0.584 -0.354 0.288 RESID 343 (K): -1.559 0.318 ----- -2.949 -0.936 -0.399 RESID 344 (R): 0.371 -0.173 ----- 1.052 -0.157 -0.175 RESID 345 (E): -1.112 -0.149 ----- -0.741 -0.825 0.668 RESID 346 (E): -0.599 -0.147 ----- -0.260 -0.293 -0.615 RESID 347 (V): 1.338 -0.266 ----- -0.797 -0.178 -0.760 RESID 348 (E): -0.564 -0.601 ----- 0.187 -0.740 0.258 RESID 349 (K): -0.345 -0.197 ----- 0.115 -0.815 0.225 RESID 350 (L): 1.180 -0.120 ----- -1.086 -0.448 -0.557 RESID 351 (L): -0.844 0.033 ----- -0.026 0.076 0.532 RESID 352 (N): 2.944 -0.110 ----- 0.158 0.035 1.039 RESID 353 (G): -1.753 ----- ----- 0.147 ----- 0.242 RESID 354 (S): -1.203 0.314 ----- -0.379 -0.340 0.192 RESID 355 (A): -0.865 0.196 ----- -0.756 -0.974 0.570 RESID 356 (G): 1.038 ----- ----- -0.555 ----- -0.276 RESID 357 (D): 2.787 0.155 ----- 0.818 -0.379 0.538 RESID 358 (T): -1.429 0.020 ----- -1.860 -1.032 -0.410 RESID 359 (W): -0.985 -0.283 ----- 0.089 -0.594 -0.139 RESID 360 (R): 1.052 -0.229 ----- -0.185 -0.597 -0.071 RESID 361 (H): 2.095 0.178 ----- -1.949 -0.345 -0.247 RESID 362 (L): 0.612 -0.130 ----- -0.518 -0.867 0.705 RESID 363 (A): -1.530 -0.080 ----- -0.512 0.018 -0.066 RESID 364 (G): -2.042 ----- ----- -0.695 ----- -0.104 RESID 365 (E): 2.192 -0.087 ----- 0.239 -0.372 0.033 RESID 366 (L): -1.016 0.078 ----- -1.053 -1.563 -0.188 RESID 367 (G): 0.446 ----- ----- -0.251 ----- 0.327 RESID 368 (Y): -0.636 0.201 ----- -0.272 -1.090 0.073 RESID 369 (Q): -0.717 0.187 ----- -2.030 -1.677 1.207 RESID 370 (P): ----- -0.241 ----- 0.766 -0.499 ----- RESID 371 (E): -1.475 0.023 ----- -0.567 -0.905 0.331 RESID 372 (H): 1.074 0.222 ----- -2.141 1.547 -0.331 RESID 373 (I): -0.365 -0.388 ----- -0.423 -0.516 0.174 RESID 374 (D): -2.235 -0.011 ----- -0.653 -0.298 0.021 RESID 375 (S): 0.100 -0.029 ----- 0.017 -1.130 -0.190 RESID 376 (F): 0.603 0.080 ----- -1.008 -1.134 -0.392 RESID 377 (T): -2.635 -0.498 ----- -0.538 0.174 -0.876 RESID 378 (H): -2.503 -0.136 ----- -0.306 -1.788 -0.532 RESID 379 (E): -0.554 -0.227 ----- -0.336 -1.852 -0.416 RESID 380 (A): -4.147 -0.315 ----- 0.856 -1.923 0.151 RESID 381 (C): -2.985 -0.225 ----- -1.355 -1.753 -0.051 RESID 382 (P): ----- -0.442 ----- 0.031 -0.601 ----- RESID 383 (V): -4.538 -0.250 ----- 0.121 -0.979 0.291 RESID 384 (R): 0.628 -0.131 ----- -0.715 -0.055 -0.185 RESID 385 (A): -0.849 -0.053 ----- -0.846 -0.659 0.076 RESID 386 (L): 0.961 -0.761 ----- -0.922 -1.143 -0.067 RESID 387 (L): -0.957 0.066 ----- -0.407 -1.350 0.238 RESID 388 (A): -2.099 0.131 ----- -1.148 -0.816 -0.227 RESID 389 (S): -1.911 -0.039 ----- -0.841 -0.986 -0.802 RESID 390 (W): 2.031 -0.311 ----- 0.123 -2.335 0.633 RESID 391 (A): -5.374 -0.558 ----- -1.337 -0.032 0.257 RESID 392 (T): -4.454 0.026 ----- -1.310 0.804 -0.472 RESID 393 (Q): 0.859 -0.327 ----- 0.484 -2.501 0.333 RESID 394 (D): -0.806 -0.059 ----- -0.713 -0.768 -0.107 RESID 395 (S): -5.487 0.078 ----- -2.507 -0.790 -0.422 RESID 396 (A): 2.851 1.929 ----- 1.061 -1.284 -0.144 RESID 397 (T): 3.564 0.241 ----- -2.651 -0.389 0.266 RESID 398 (L): -2.745 0.330 ----- -0.993 -1.333 -0.486 RESID 399 (D): -1.767 0.084 ----- -0.629 -0.426 0.022 RESID 400 (A): 0.748 0.007 ----- -0.604 -0.879 0.077 RESID 401 (L): 1.282 -0.102 ----- -0.749 -1.662 -0.292 RESID 402 (L): -0.675 -0.055 ----- -0.508 -1.784 -0.022 RESID 403 (A): -1.022 -0.028 ----- -0.391 -0.936 0.331 RESID 404 (A): -0.410 -0.167 ----- -0.055 -0.282 -0.468 RESID 405 (L): -0.171 -0.089 ----- -1.279 -0.162 -0.298 RESID 406 (R): 0.472 -0.259 ----- 0.017 -0.572 0.392 RESID 407 (R): 0.406 -0.067 ----- 1.401 0.524 0.371 RESID 408 (I): -2.179 0.272 ----- -0.726 -1.148 -0.118 RESID 409 (Q): -3.036 -0.084 ----- -1.093 -1.585 -0.140 RESID 410 (R): 2.513 0.153 ----- -4.093 -3.812 0.048 RESID 411 (A): -0.778 -0.116 ----- 0.367 -0.709 -0.064 RESID 412 (D): -2.943 0.032 ----- -1.076 -1.688 0.713 RESID 413 (L): 0.392 0.041 ----- -0.689 -0.851 0.069 RESID 414 (V): -1.800 -0.096 ----- -0.920 -0.291 -0.680 RESID 415 (E): -1.635 0.016 ----- -1.232 -0.843 0.234 RESID 416 (S): -1.068 0.012 ----- -0.817 -0.734 0.145 RESID 417 (L): -0.692 0.005 ----- -0.817 0.330 0.238 RESID 418 (C): -3.750 0.555 ----- -4.569 0.371 -0.988 RESID 419 (S): 1.068 0.265 ----- -3.139 0.337 -0.188 RESID 420 (E): 2.963 0.010 ----- -0.818 -0.315 0.733 RESID 421 (S): 3.800 0.193 ----- -2.453 -0.630 0.547 RESID 422 (T): 2.022 0.351 ----- -2.713 2.428 -0.089 RESID 423 (A): 2.949 0.216 ----- -1.561 -1.165 -0.084 RESID 424 (T): -0.297 -0.223 ----- -0.502 -2.429 0.356 RESID 425 (S): 1.519 -0.152 ----- -0.393 -0.609 -0.301 RESID 426 (P): ----- 0.022 ----- -1.241 -0.854 ----- DATA CS_STAT_INFO N RMS: 2.111 ppm Count: 87 Average Difference: 0.432 +/- 2.078 ppm DATA CS_STAT_INFO HA RMS: 0.310 ppm Count: 96 Average Difference: 0.002 +/- 0.312 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.250 ppm Count: 92 Average Difference: 0.732 +/- 1.019 ppm DATA CS_STAT_INFO CB RMS: 1.187 ppm Count: 88 Average Difference: 0.757 +/- 0.920 ppm DATA CS_STAT_INFO HN RMS: 0.425 ppm Count: 87 Average Difference: -0.024 +/- 0.426 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 335 (L): N 120.860 120.860 123.998 -3.138 RESID 335 (L): HA 4.203 4.203 4.549 -0.346 RESID 335 (L): CA 54.890 54.890 54.184 0.706 RESID 335 (L): CB 40.860 40.860 43.789 -2.929 RESID 335 (L): H 8.289 8.289 8.460 -0.171 RESID 336 (Y): N 127.150 127.150 124.200 2.950 RESID 336 (Y): HA 4.042 4.042 4.228 -0.186 RESID 336 (Y): CA 61.360 61.360 61.289 0.071 RESID 336 (Y): CB 38.768 38.768 39.126 -0.358 RESID 336 (Y): H 9.027 9.027 9.168 -0.141 RESID 337 (S): N 111.560 111.560 112.543 -0.983 RESID 337 (S): HA 3.926 3.926 4.118 -0.192 RESID 337 (S): CA 59.251 59.251 60.227 -0.976 RESID 337 (S): CB 62.235 62.235 62.611 -0.376 RESID 337 (S): H 9.318 9.318 8.553 0.765 RESID 338 (S): N 115.800 115.800 116.140 -0.340 RESID 338 (S): HA 4.465 4.465 4.341 0.124 RESID 338 (S): CA 58.120 58.120 59.014 -0.894 RESID 338 (S): CB 63.663 63.663 63.610 0.053 RESID 338 (S): H 7.459 7.459 7.658 -0.199 RESID 339 (L): N 123.972 123.972 123.258 0.714 RESID 339 (L): HA 4.366 4.366 4.297 0.069 RESID 339 (L): CA 52.936 52.936 53.697 -0.760 RESID 339 (L): CB 40.889 40.889 41.123 -0.234 RESID 339 (L): H 7.520 7.520 7.209 0.311 RESID 340 (P): HA 4.723 4.723 4.657 0.066 RESID 340 (P): CA 60.800 60.800 61.509 -0.709 RESID 340 (P): CB 27.300 27.300 30.972 -3.672 RESID 341 (P): HA 3.971 3.971 4.190 -0.219 RESID 341 (P): CA 65.204 65.204 65.550 -0.346 RESID 341 (P): CB 31.100 31.100 31.510 -0.410 RESID 342 (A): N 117.460 117.460 121.870 -4.410 RESID 342 (A): HA 4.125 4.125 4.073 0.052 RESID 342 (A): CA 54.529 54.529 55.191 -0.663 RESID 342 (A): CB 17.700 17.700 18.209 -0.509 RESID 342 (A): H 8.625 8.625 8.386 0.239 RESID 343 (K): N 117.364 117.364 118.712 -1.348 RESID 343 (K): HA 4.295 4.295 4.006 0.289 RESID 343 (K): CA 56.167 56.167 59.114 -2.947 RESID 343 (K): CB 30.889 30.889 31.928 -1.039 RESID 343 (K): H 7.254 7.254 7.769 -0.515 RESID 344 (R): N 118.680 118.680 118.348 0.332 RESID 344 (R): HA 3.850 3.850 4.233 -0.383 RESID 344 (R): CA 59.660 59.660 59.327 0.333 RESID 344 (R): CB 29.300 29.300 30.154 -0.854 RESID 344 (R): H 7.410 7.410 7.604 -0.194 RESID 345 (E): N 118.035 118.035 119.161 -1.126 RESID 345 (E): HA 3.926 3.926 4.233 -0.307 RESID 345 (E): CA 58.720 58.720 59.356 -0.636 RESID 345 (E): CB 28.600 28.600 29.212 -0.612 RESID 345 (E): H 8.267 8.267 7.764 0.503 RESID 346 (E): N 119.810 119.810 119.935 -0.125 RESID 346 (E): HA 3.950 3.950 4.105 -0.155 RESID 346 (E): CA 59.000 59.000 59.337 -0.337 RESID 346 (E): CB 29.113 29.113 29.455 -0.342 RESID 346 (E): H 7.444 7.444 7.998 -0.554 RESID 347 (V): N 119.540 119.540 117.875 1.665 RESID 347 (V): HA 3.470 3.470 3.750 -0.280 RESID 347 (V): CA 66.267 66.267 66.935 -0.668 RESID 347 (V): CB 30.800 30.800 31.102 -0.302 RESID 347 (V): H 7.938 7.938 8.528 -0.590 RESID 348 (E): N 118.250 118.250 118.906 -0.656 RESID 348 (E): HA 3.513 3.513 4.175 -0.662 RESID 348 (E): CA 59.609 59.609 59.361 0.248 RESID 348 (E): CB 28.620 28.620 29.423 -0.803 RESID 348 (E): H 8.094 8.094 7.523 0.571 RESID 349 (K): N 118.860 118.860 120.089 -1.229 RESID 349 (K): HA 3.948 3.948 4.151 -0.203 RESID 349 (K): CA 59.000 59.000 58.618 0.382 RESID 349 (K): CB 31.809 31.809 32.375 -0.566 RESID 349 (K): H 8.319 8.319 8.282 0.037 RESID 350 (L): N 120.820 120.820 118.639 2.181 RESID 350 (L): HA 4.050 4.050 4.210 -0.160 RESID 350 (L): CA 56.954 56.954 57.840 -0.887 RESID 350 (L): CB 41.300 41.300 41.746 -0.446 RESID 350 (L): H 8.020 8.020 8.297 -0.277 RESID 351 (L): N 117.800 117.800 120.888 -3.088 RESID 351 (L): HA 4.020 4.020 3.888 0.132 RESID 351 (L): CA 56.700 56.700 57.990 -1.290 RESID 351 (L): CB 41.470 41.470 41.508 -0.038 RESID 351 (L): H 8.205 8.205 7.576 0.629 RESID 352 (N): N 118.847 118.847 116.944 1.903 RESID 352 (N): HA 4.487 4.487 4.621 -0.134 RESID 352 (N): CA 54.980 54.980 56.105 -1.125 RESID 352 (N): CB 38.660 38.660 38.547 0.113 RESID 352 (N): H 8.613 8.613 8.106 0.507 RESID 353 (G): N 104.836 104.836 106.397 -1.561 RESID 353 (G): CA 45.100 45.100 45.962 -0.862 RESID 353 (G): H 7.803 7.803 7.663 0.140 RESID 354 (S): N 115.370 115.370 116.863 -1.493 RESID 354 (S): HA 4.530 4.530 4.368 0.162 RESID 354 (S): CA 58.317 58.317 59.451 -1.134 RESID 354 (S): CB 63.678 63.678 64.436 -0.757 RESID 354 (S): H 7.567 7.567 7.704 -0.137 RESID 355 (A): N 124.206 124.206 120.223 3.983 RESID 355 (A): HA 4.455 4.455 4.369 0.086 RESID 355 (A): CA 51.960 51.960 52.038 -0.078 RESID 355 (A): CB 18.545 18.545 19.300 -0.755 RESID 355 (A): H 8.334 8.334 7.882 0.452 RESID 356 (G): N 108.886 108.886 105.315 3.571 RESID 356 (G): CA 46.340 46.340 46.209 0.131 RESID 356 (G): H 8.613 8.613 8.745 -0.132 RESID 357 (D): N 119.161 119.161 116.449 2.712 RESID 357 (D): HA 4.490 4.490 4.391 0.099 RESID 357 (D): CA 53.700 53.700 53.112 0.588 RESID 357 (D): CB 39.418 39.418 40.240 -0.822 RESID 357 (D): H 8.534 8.534 7.895 0.639 RESID 358 (T): N 116.000 116.000 116.417 -0.417 RESID 358 (T): HA 3.855 3.855 3.800 0.055 RESID 358 (T): CA 66.123 66.123 66.847 -0.723 RESID 358 (T): CB 67.860 67.860 68.647 -0.787 RESID 358 (T): H 7.864 7.864 8.138 -0.274 RESID 359 (W): N 118.670 118.670 119.751 -1.081 RESID 359 (W): HA 3.930 3.930 4.201 -0.271 RESID 359 (W): CA 59.500 59.500 58.744 0.756 RESID 359 (W): CB 26.859 26.859 27.593 -0.735 RESID 359 (W): H 8.287 8.287 8.258 0.029 RESID 360 (R): N 122.263 122.263 120.196 2.067 RESID 360 (R): HA 2.995 2.995 3.203 -0.208 RESID 360 (R): CA 58.797 58.797 59.139 -0.342 RESID 360 (R): CB 28.650 28.650 29.218 -0.568 RESID 360 (R): H 6.341 6.341 6.738 -0.397 RESID 361 (H): N 120.604 120.604 118.465 2.139 RESID 361 (H): HA 4.379 4.379 4.222 0.157 RESID 361 (H): CA 57.124 57.124 58.673 -1.549 RESID 361 (H): CB 29.551 29.551 29.770 -0.219 RESID 361 (H): H 7.370 7.370 7.521 -0.151 RESID 362 (L): N 120.734 120.734 120.295 0.439 RESID 362 (L): HA 3.750 3.750 3.904 -0.154 RESID 362 (L): CA 57.153 57.153 57.593 -0.440 RESID 362 (L): CB 40.886 40.886 41.810 -0.924 RESID 362 (L): H 8.365 8.365 7.770 0.595 RESID 363 (A): N 118.919 118.919 120.607 -1.688 RESID 363 (A): HA 3.824 3.824 3.938 -0.114 RESID 363 (A): CA 54.910 54.910 55.431 -0.521 RESID 363 (A): CB 18.000 18.000 17.995 0.005 RESID 363 (A): H 8.384 8.384 8.580 -0.196 RESID 364 (G): N 103.970 103.970 106.070 -2.100 RESID 364 (G): CA 46.452 46.452 47.126 -0.673 RESID 364 (G): H 7.679 7.679 7.817 -0.138 RESID 365 (E): N 122.387 122.387 120.576 1.811 RESID 365 (E): HA 4.250 4.250 4.275 -0.025 RESID 365 (E): CA 57.100 57.100 57.365 -0.265 RESID 365 (E): CB 29.043 29.043 29.396 -0.353 RESID 365 (E): H 7.724 7.724 7.689 0.035 RESID 366 (L): N 117.748 117.748 118.510 -0.762 RESID 366 (L): HA 4.329 4.329 4.232 0.097 RESID 366 (L): CA 53.898 53.898 54.871 -0.973 RESID 366 (L): CB 40.569 40.569 42.217 -1.648 RESID 366 (L): H 7.813 7.813 7.982 -0.169 RESID 367 (G): N 105.744 105.744 106.059 -0.315 RESID 367 (G): CA 44.900 44.900 45.207 -0.307 RESID 367 (G): H 7.636 7.636 7.335 0.301 RESID 368 (Y): N 119.550 119.550 120.664 -1.114 RESID 368 (Y): HA 4.450 4.450 4.362 0.088 RESID 368 (Y): CA 58.960 58.960 59.571 -0.611 RESID 368 (Y): CB 37.990 37.990 39.072 -1.082 RESID 368 (Y): H 7.958 7.958 7.862 0.096 RESID 369 (Q): N 123.108 123.108 124.748 -1.640 RESID 369 (Q): HA 4.600 4.600 4.447 0.153 RESID 369 (Q): CA 53.400 53.400 55.644 -2.244 RESID 369 (Q): CB 27.110 27.110 28.739 -1.629 RESID 369 (Q): H 9.767 9.767 8.927 0.840 RESID 370 (P): HA 4.057 4.057 4.342 -0.285 RESID 370 (P): CA 66.262 66.262 65.345 0.917 RESID 370 (P): CB 31.384 31.384 31.888 -0.504 RESID 371 (E): N 116.204 116.204 118.821 -2.617 RESID 371 (E): HA 4.111 4.111 3.994 0.117 RESID 371 (E): CA 58.661 58.661 59.303 -0.643 RESID 371 (E): CB 27.741 27.741 28.287 -0.546 RESID 371 (E): H 9.493 9.493 8.947 0.545 RESID 372 (H): N 120.310 120.310 119.730 0.580 RESID 372 (H): HA 4.425 4.425 4.204 0.221 RESID 372 (H): CA 57.070 57.070 58.981 -1.911 RESID 372 (H): CB 31.818 31.818 30.034 1.784 RESID 372 (H): H 7.424 7.424 7.626 -0.202 RESID 373 (I): N 120.390 120.390 120.822 -0.432 RESID 373 (I): HA 3.708 3.708 4.054 -0.346 RESID 373 (I): CA 65.480 65.480 65.962 -0.482 RESID 373 (I): CB 37.329 37.329 37.788 -0.459 RESID 373 (I): H 7.950 7.950 7.750 0.200 RESID 374 (D): N 117.990 117.990 120.170 -2.180 RESID 374 (D): HA 4.508 4.508 4.550 -0.042 RESID 374 (D): CA 56.504 56.504 57.228 -0.724 RESID 374 (D): CB 40.175 40.175 40.591 -0.416 RESID 374 (D): H 8.142 8.142 8.204 -0.062 RESID 375 (S): N 115.373 115.373 115.777 -0.404 RESID 375 (S): HA 4.207 4.207 4.225 -0.018 RESID 375 (S): CA 60.962 60.962 61.338 -0.376 RESID 375 (S): CB 61.999 61.999 63.299 -1.300 RESID 375 (S): H 7.485 7.485 7.921 -0.436 RESID 376 (F): N 120.335 120.335 120.295 0.040 RESID 376 (F): HA 4.503 4.503 4.278 0.225 RESID 376 (F): CA 58.170 58.170 59.474 -1.304 RESID 376 (F): CB 37.729 37.729 38.205 -0.475 RESID 376 (F): H 7.787 7.787 8.596 -0.809 RESID 377 (T): N 110.175 110.175 111.747 -1.572 RESID 377 (T): HA 3.908 3.908 4.348 -0.440 RESID 377 (T): CA 64.888 64.888 65.299 -0.411 RESID 377 (T): CB 68.990 68.990 68.718 0.272 RESID 377 (T): H 7.777 7.777 8.747 -0.970 RESID 378 (H): N 116.164 116.164 120.056 -3.892 RESID 378 (H): HA 4.630 4.630 4.793 -0.163 RESID 378 (H): CA 55.189 55.189 56.019 -0.830 RESID 378 (H): CB 28.700 28.700 30.459 -1.759 RESID 378 (H): H 7.473 7.473 7.753 -0.280 RESID 379 (E): N 119.465 119.465 120.571 -1.106 RESID 379 (E): HA 4.194 4.194 4.546 -0.352 RESID 379 (E): CA 54.632 54.632 55.321 -0.689 RESID 379 (E): CB 29.247 29.247 31.506 -2.259 RESID 379 (E): H 7.229 7.229 7.640 -0.411 RESID 380 (A): N 123.121 123.121 125.523 -2.402 RESID 380 (A): HA 3.983 3.983 4.237 -0.254 RESID 380 (A): CA 54.134 54.134 53.719 0.415 RESID 380 (A): CB 17.480 17.480 18.914 -1.434 RESID 380 (A): H 8.624 8.624 8.471 0.153 RESID 381 (C): N 114.618 114.618 116.272 -1.654 RESID 381 (C): HA 4.650 4.650 4.884 -0.234 RESID 381 (C): CA 54.700 54.700 55.691 -0.991 RESID 381 (C): CB 26.580 26.580 28.350 -1.770 RESID 381 (C): H 7.962 7.962 8.021 -0.059 RESID 382 (P): HA 3.530 3.530 4.281 -0.751 RESID 382 (P): CA 65.150 65.150 64.737 0.413 RESID 382 (P): CB 30.400 30.400 31.230 -0.830 RESID 383 (V): N 114.288 114.288 118.441 -4.153 RESID 383 (V): HA 3.250 3.250 3.422 -0.172 RESID 383 (V): CA 65.300 65.300 65.143 0.157 RESID 383 (V): CB 30.489 30.489 31.517 -1.028 RESID 383 (V): H 7.935 7.935 7.840 0.095 RESID 384 (R): N 120.700 120.700 118.530 2.170 RESID 384 (R): HA 3.782 3.782 4.138 -0.356 RESID 384 (R): CA 58.700 58.700 59.507 -0.806 RESID 384 (R): CB 29.545 29.545 29.768 -0.223 RESID 384 (R): H 7.253 7.253 7.679 -0.426 RESID 385 (A): N 121.849 121.849 122.681 -0.832 RESID 385 (A): HA 4.010 4.010 4.054 -0.044 RESID 385 (A): CA 54.015 54.015 54.890 -0.875 RESID 385 (A): CB 17.600 17.600 18.291 -0.691 RESID 385 (A): H 7.371 7.371 7.376 -0.005 RESID 386 (L): N 120.978 120.978 119.948 1.030 RESID 386 (L): HA 2.817 2.817 3.451 -0.634 RESID 386 (L): CA 56.800 56.800 57.664 -0.864 RESID 386 (L): CB 40.600 40.600 41.654 -1.054 RESID 386 (L): H 7.999 7.999 7.915 0.084 RESID 387 (L): N 117.377 117.377 118.042 -0.665 RESID 387 (L): HA 4.040 4.040 3.883 0.157 RESID 387 (L): CA 57.390 57.390 57.784 -0.394 RESID 387 (L): CB 40.200 40.200 41.294 -1.094 RESID 387 (L): H 7.973 7.973 7.584 0.389 RESID 388 (A): N 120.700 120.700 122.284 -1.584 RESID 388 (A): HA 4.110 4.110 4.011 0.099 RESID 388 (A): CA 54.162 54.162 55.236 -1.074 RESID 388 (A): CB 17.437 17.437 18.210 -0.773 RESID 388 (A): H 8.086 8.086 8.183 -0.097 RESID 389 (S): N 111.963 111.963 114.122 -2.159 RESID 389 (S): HA 4.386 4.386 4.339 0.047 RESID 389 (S): CA 59.878 59.878 60.749 -0.871 RESID 389 (S): CB 62.639 62.639 63.398 -0.759 RESID 389 (S): H 7.446 7.446 8.174 -0.728 RESID 390 (W): N 125.600 125.600 124.225 1.375 RESID 390 (W): HA 4.319 4.319 4.629 -0.310 RESID 390 (W): CA 60.946 60.946 60.512 0.434 RESID 390 (W): CB 27.482 27.482 29.685 -2.203 RESID 390 (W): H 9.032 9.032 8.527 0.505 RESID 391 (A): N 114.481 114.481 119.323 -4.842 RESID 391 (A): HA 3.583 3.583 4.144 -0.561 RESID 391 (A): CA 52.859 52.859 54.082 -1.223 RESID 391 (A): CB 18.590 18.590 18.454 0.136 RESID 391 (A): H 8.312 8.312 7.914 0.398 RESID 392 (T): N 106.369 106.369 108.715 -2.346 RESID 392 (T): HA 4.196 4.196 4.148 0.048 RESID 392 (T): CA 62.128 62.128 63.515 -1.387 RESID 392 (T): CB 69.100 69.100 68.819 0.281 RESID 392 (T): H 7.238 7.238 7.762 -0.524 RESID 393 (Q): N 121.193 121.193 120.378 0.815 RESID 393 (Q): HA 4.295 4.295 4.591 -0.296 RESID 393 (Q): CA 54.971 54.971 54.372 0.599 RESID 393 (Q): CB 29.130 29.130 31.723 -2.593 RESID 393 (Q): H 7.701 7.701 7.482 0.219 RESID 394 (D): N 121.430 121.430 123.263 -1.833 RESID 394 (D): HA 4.260 4.260 4.332 -0.072 RESID 394 (D): CA 55.700 55.700 56.178 -0.478 RESID 394 (D): CB 39.700 39.700 40.469 -0.769 RESID 394 (D): H 8.623 8.623 8.747 -0.124 RESID 395 (S): N 108.500 108.500 114.401 -5.901 RESID 395 (S): HA 4.293 4.293 4.253 0.040 RESID 395 (S): CA 56.340 56.340 58.969 -2.629 RESID 395 (S): CB 62.319 62.319 63.263 -0.944 RESID 395 (S): H 7.437 7.437 7.915 -0.478 RESID 396 (A): N 127.500 127.500 124.878 2.622 RESID 396 (A): HA 3.974 3.974 2.228 1.746 RESID 396 (A): CA 51.617 51.617 50.528 1.089 RESID 396 (A): CB 15.670 15.670 16.814 -1.144 RESID 396 (A): H 7.077 7.077 7.237 -0.160 RESID 397 (T): N 115.344 115.344 112.676 2.668 RESID 397 (T): HA 4.760 4.760 4.651 0.109 RESID 397 (T): CA 58.900 58.900 60.732 -1.832 RESID 397 (T): CB 70.600 70.600 71.594 -0.994 RESID 397 (T): H 7.802 7.802 7.903 -0.101 RESID 398 (L): N 122.107 122.107 124.693 -2.586 RESID 398 (L): HA 4.402 4.402 4.202 0.200 RESID 398 (L): CA 57.949 57.949 58.692 -0.743 RESID 398 (L): CB 40.435 40.435 41.203 -0.768 RESID 398 (L): H 8.686 8.686 8.873 -0.187 RESID 399 (D): N 116.774 116.774 119.514 -2.740 RESID 399 (D): HA 4.340 4.340 4.352 -0.012 RESID 399 (D): CA 57.209 57.209 57.736 -0.527 RESID 399 (D): CB 39.800 39.800 40.755 -0.955 RESID 399 (D): H 8.592 8.592 8.207 0.385 RESID 400 (A): N 123.457 123.457 122.290 1.167 RESID 400 (A): HA 4.265 4.265 4.319 -0.054 RESID 400 (A): CA 54.429 54.429 55.082 -0.653 RESID 400 (A): CB 17.800 17.800 18.709 -0.909 RESID 400 (A): H 8.285 8.285 8.187 0.098 RESID 401 (L): N 121.963 121.963 120.787 1.176 RESID 401 (L): HA 3.774 3.774 3.975 -0.201 RESID 401 (L): CA 57.306 57.306 58.227 -0.921 RESID 401 (L): CB 40.560 40.560 41.735 -1.175 RESID 401 (L): H 7.952 7.952 8.214 -0.262 RESID 402 (L): N 117.440 117.440 118.294 -0.854 RESID 402 (L): HA 3.837 3.837 3.904 -0.067 RESID 402 (L): CA 57.400 57.400 57.958 -0.558 RESID 402 (L): CB 39.700 39.700 41.273 -1.573 RESID 402 (L): H 8.633 8.633 8.665 -0.032 RESID 403 (A): N 119.971 119.971 121.443 -1.472 RESID 403 (A): HA 3.993 3.993 3.958 0.035 RESID 403 (A): CA 54.500 54.500 55.068 -0.568 RESID 403 (A): CB 17.200 17.200 18.003 -0.803 RESID 403 (A): H 8.132 8.132 7.727 0.405 RESID 404 (A): N 121.297 121.297 121.410 -0.113 RESID 404 (A): HA 3.815 3.815 3.987 -0.172 RESID 404 (A): CA 54.800 54.800 54.698 0.102 RESID 404 (A): CB 18.100 18.100 18.555 -0.455 RESID 404 (A): H 7.610 7.610 7.915 -0.305 RESID 405 (L): N 116.480 116.480 118.940 -2.460 RESID 405 (L): HA 3.853 3.853 3.821 0.032 RESID 405 (L): CA 56.591 56.591 58.059 -1.468 RESID 405 (L): CB 41.000 41.000 41.656 -0.656 RESID 405 (L): H 8.009 8.009 8.335 -0.326 RESID 406 (R): N 118.300 118.300 119.050 -0.750 RESID 406 (R): HA 3.804 3.804 4.038 -0.234 RESID 406 (R): CA 59.650 59.650 59.182 0.468 RESID 406 (R): CB 29.300 29.300 29.483 -0.183 RESID 406 (R): H 7.983 7.983 7.880 0.103 RESID 407 (R): N 120.307 120.307 118.742 1.565 RESID 407 (R): HA 4.085 4.085 4.153 -0.068 RESID 407 (R): CA 59.552 59.552 58.073 1.479 RESID 407 (R): CB 29.700 29.700 29.362 0.338 RESID 407 (R): H 7.916 7.916 7.551 0.365 RESID 408 (I): N 110.637 110.637 112.603 -1.966 RESID 408 (I): HA 4.530 4.530 4.397 0.133 RESID 408 (I): CA 60.500 60.500 60.462 0.038 RESID 408 (I): CB 36.148 36.148 37.105 -0.957 RESID 408 (I): H 7.274 7.274 7.310 -0.036 RESID 409 (Q): N 113.647 113.647 116.470 -2.823 RESID 409 (Q): HA 3.962 3.962 3.977 -0.015 RESID 409 (Q): CA 56.289 56.289 57.233 -0.944 RESID 409 (Q): CB 24.550 24.550 26.021 -1.471 RESID 409 (Q): H 7.714 7.714 7.666 0.048 RESID 410 (R): N 117.152 117.152 117.237 -0.085 RESID 410 (R): HA 5.039 5.039 4.678 0.361 RESID 410 (R): CA 50.920 50.920 54.129 -3.209 RESID 410 (R): CB 26.600 26.600 30.582 -3.982 RESID 410 (R): H 8.029 8.029 7.943 0.086 RESID 411 (A): N 123.065 123.065 123.051 0.014 RESID 411 (A): HA 3.854 3.854 3.888 -0.034 RESID 411 (A): CA 54.287 54.287 55.657 -1.370 RESID 411 (A): CB 17.691 17.691 18.537 -0.846 RESID 411 (A): H 8.121 8.121 8.551 -0.430 RESID 412 (D): N 116.575 116.575 117.521 -0.946 RESID 412 (D): HA 4.251 4.251 4.306 -0.055 RESID 412 (D): CA 55.566 55.566 56.504 -0.938 RESID 412 (D): CB 38.000 38.000 39.641 -1.641 RESID 412 (D): H 8.916 8.916 8.501 0.415 RESID 413 (L): N 120.881 120.881 121.349 -0.468 RESID 413 (L): HA 4.134 4.134 4.107 0.027 RESID 413 (L): CA 56.251 56.251 56.798 -0.547 RESID 413 (L): CB 41.190 41.190 42.115 -0.925 RESID 413 (L): H 7.497 7.497 7.407 0.090 RESID 414 (V): N 117.403 117.403 119.307 -1.904 RESID 414 (V): HA 3.475 3.475 3.512 -0.037 RESID 414 (V): CA 65.682 65.682 67.302 -1.620 RESID 414 (V): CB 31.000 31.000 31.257 -0.257 RESID 414 (V): H 7.158 7.158 8.410 -1.252 RESID 415 (E): N 118.645 118.645 119.819 -1.174 RESID 415 (E): HA 3.957 3.957 4.025 -0.068 RESID 415 (E): CA 58.698 58.698 59.510 -0.812 RESID 415 (E): CB 28.535 28.535 29.439 -0.904 RESID 415 (E): H 8.023 8.023 7.973 0.050 RESID 416 (S): N 113.570 113.570 114.651 -1.081 RESID 416 (S): HA 4.230 4.230 4.248 -0.018 RESID 416 (S): CA 60.774 60.774 61.517 -0.743 RESID 416 (S): CB 62.641 62.641 63.322 -0.681 RESID 416 (S): H 7.668 7.668 7.564 0.104 RESID 417 (L): N 120.278 120.278 120.919 -0.641 RESID 417 (L): HA 4.220 4.220 4.263 -0.043 RESID 417 (L): CA 55.974 55.974 56.890 -0.916 RESID 417 (L): CB 42.477 42.477 42.227 0.251 RESID 417 (L): H 7.727 7.727 7.564 0.163 RESID 418 (C): N 116.200 116.200 117.483 -1.283 RESID 418 (C): HA 4.490 4.490 4.140 0.350 RESID 418 (C): CA 59.010 59.010 61.312 -2.302 RESID 418 (C): CB 27.300 27.300 27.546 -0.246 RESID 418 (C): H 7.855 7.855 8.768 -0.913 RESID 419 (S): N 116.680 116.680 117.643 -0.963 RESID 419 (S): HA 4.402 4.402 4.079 0.323 RESID 419 (S): CA 58.284 58.284 61.577 -3.293 RESID 419 (S): CB 63.179 63.179 62.978 0.201 RESID 419 (S): H 7.813 7.813 7.941 -0.128 RESID 420 (E): N 122.629 122.629 119.301 3.328 RESID 420 (E): HA 4.338 4.338 4.405 -0.067 RESID 420 (E): CA 56.021 56.021 56.359 -0.338 RESID 420 (E): CB 29.569 29.569 30.249 -0.680 RESID 420 (E): H 8.456 8.456 7.600 0.856 RESID 421 (S): N 116.600 116.600 115.550 1.050 RESID 421 (S): HA 4.470 4.470 4.416 0.054 RESID 421 (S): CA 57.800 57.800 58.844 -1.044 RESID 421 (S): CB 63.180 63.180 62.484 0.696 RESID 421 (S): H 8.321 8.321 7.762 0.559 RESID 422 (T): N 115.756 115.756 115.614 0.142 RESID 422 (T): HA 4.331 4.331 4.458 -0.127 RESID 422 (T): CA 61.100 61.100 61.188 -0.088 RESID 422 (T): CB 69.000 69.000 70.984 -1.984 RESID 422 (T): H 8.144 8.144 7.702 0.442 RESID 423 (A): N 126.280 126.280 126.437 -0.157 RESID 423 (A): HA 4.369 4.369 4.452 -0.083 RESID 423 (A): CA 52.060 52.060 52.698 -0.638 RESID 423 (A): CB 18.600 18.600 17.872 0.728 RESID 423 (A): H 8.233 8.233 8.431 -0.198 RESID 424 (T): N 113.047 113.047 115.649 -2.602 RESID 424 (T): HA 4.316 4.316 4.627 -0.311 RESID 424 (T): CA 60.990 60.990 61.419 -0.429 RESID 424 (T): CB 69.200 69.200 70.484 -1.284 RESID 424 (T): H 8.061 8.061 8.317 -0.256 RESID 425 (S): N 119.479 119.479 116.268 3.211 RESID 425 (S): HA 4.755 4.755 4.887 -0.132 RESID 425 (S): CA 55.720 55.720 56.349 -0.629 RESID 425 (S): CB 62.800 62.800 64.351 -1.551 RESID 425 (S): H 8.215 8.215 8.181 0.034 RESID 426 (P): HA 4.461 4.461 4.595 -0.134 RESID 426 (P): CA 62.851 62.851 63.148 -0.297 RESID 426 (P): CB 31.308 31.308 32.052 -0.744 N HA C CA CB H RESID 336 (Y): 2.950 -0.186 ----- 0.071 -0.358 -0.141 RESID 337 (S): -0.983 -0.192 ----- -0.976 -0.376 0.765 RESID 338 (S): -0.340 0.124 ----- -0.894 0.053 -0.199 RESID 339 (L): 0.714 0.069 ----- -0.760 -0.234 0.311 RESID 340 (P): ----- 0.066 ----- -0.709 -3.672 ----- RESID 341 (P): ----- -0.219 ----- -0.346 -0.410 ----- RESID 342 (A): -4.410 0.052 ----- -0.663 -0.509 0.239 RESID 343 (K): -1.348 0.289 ----- -2.947 -1.039 -0.515 RESID 344 (R): 0.332 -0.383 ----- 0.333 -0.854 -0.194 RESID 345 (E): -1.126 -0.307 ----- -0.636 -0.612 0.503 RESID 346 (E): -0.125 -0.155 ----- -0.337 -0.342 -0.554 RESID 347 (V): 1.665 -0.280 ----- -0.668 -0.302 -0.590 RESID 348 (E): -0.656 -0.662 ----- 0.248 -0.803 0.571 RESID 349 (K): -1.229 -0.203 ----- 0.382 -0.566 0.037 RESID 350 (L): 2.181 -0.160 ----- -0.887 -0.446 -0.277 RESID 351 (L): -3.088 0.132 ----- -1.290 -0.038 0.629 RESID 352 (N): 1.903 -0.134 ----- -1.125 0.113 0.507 RESID 353 (G): -1.561 ----- ----- -0.862 ----- 0.140 RESID 354 (S): -1.493 0.162 ----- -1.134 -0.757 -0.137 RESID 355 (A): 3.983 0.086 ----- -0.078 -0.755 0.452 RESID 356 (G): 3.571 ----- ----- 0.131 ----- -0.132 RESID 357 (D): 2.712 0.099 ----- 0.588 -0.822 0.639 RESID 358 (T): -0.417 0.055 ----- -0.723 -0.787 -0.274 RESID 359 (W): -1.081 -0.271 ----- 0.756 -0.735 0.029 RESID 360 (R): 2.067 -0.208 ----- -0.342 -0.568 -0.397 RESID 361 (H): 2.139 0.157 ----- -1.549 -0.219 -0.151 RESID 362 (L): 0.439 -0.154 ----- -0.440 -0.924 0.595 RESID 363 (A): -1.688 -0.114 ----- -0.521 0.005 -0.196 RESID 364 (G): -2.100 ----- ----- -0.673 ----- -0.138 RESID 365 (E): 1.811 -0.025 ----- -0.265 -0.353 0.035 RESID 366 (L): -0.762 0.097 ----- -0.973 -1.648 -0.169 RESID 367 (G): -0.315 ----- ----- -0.307 ----- 0.301 RESID 368 (Y): -1.114 0.088 ----- -0.611 -1.082 0.096 RESID 369 (Q): -1.640 0.153 ----- -2.244 -1.629 0.840 RESID 370 (P): ----- -0.285 ----- 0.917 -0.504 ----- RESID 371 (E): -2.617 0.117 ----- -0.643 -0.546 0.545 RESID 372 (H): 0.580 0.221 ----- -1.911 1.784 -0.202 RESID 373 (I): -0.432 -0.346 ----- -0.482 -0.459 0.200 RESID 374 (D): -2.180 -0.042 ----- -0.724 -0.416 -0.062 RESID 375 (S): -0.404 -0.018 ----- -0.376 -1.300 -0.436 RESID 376 (F): 0.040 0.225 ----- -1.304 -0.475 -0.809 RESID 377 (T): -1.572 -0.440 ----- -0.411 0.272 -0.970 RESID 378 (H): -3.892 -0.163 ----- -0.830 -1.759 -0.280 RESID 379 (E): -1.106 -0.352 ----- -0.689 -2.259 -0.411 RESID 380 (A): -2.402 -0.254 ----- 0.415 -1.434 0.153 RESID 381 (C): -1.654 -0.234 ----- -0.991 -1.770 -0.059 RESID 382 (P): ----- -0.751 ----- 0.413 -0.830 ----- RESID 383 (V): -4.153 -0.172 ----- 0.157 -1.028 0.095 RESID 384 (R): 2.170 -0.356 ----- -0.806 -0.223 -0.426 RESID 385 (A): -0.832 -0.044 ----- -0.875 -0.691 -0.005 RESID 386 (L): 1.030 -0.634 ----- -0.864 -1.054 0.084 RESID 387 (L): -0.665 0.157 ----- -0.394 -1.094 0.389 RESID 388 (A): -1.584 0.099 ----- -1.074 -0.773 -0.097 RESID 389 (S): -2.159 0.047 ----- -0.871 -0.759 -0.728 RESID 390 (W): 1.375 -0.310 ----- 0.434 -2.203 0.505 RESID 391 (A): -4.842 -0.561 ----- -1.223 0.136 0.398 RESID 392 (T): -2.346 0.048 ----- -1.387 0.281 -0.524 RESID 393 (Q): 0.815 -0.296 ----- 0.599 -2.593 0.219 RESID 394 (D): -1.833 -0.072 ----- -0.478 -0.769 -0.124 RESID 395 (S): -5.901 0.040 ----- -2.629 -0.944 -0.478 RESID 396 (A): 2.622 1.746 ----- 1.089 -1.144 -0.160 RESID 397 (T): 2.668 0.109 ----- -1.832 -0.994 -0.101 RESID 398 (L): -2.586 0.200 ----- -0.743 -0.768 -0.187 RESID 399 (D): -2.740 -0.012 ----- -0.527 -0.955 0.385 RESID 400 (A): 1.167 -0.054 ----- -0.653 -0.909 0.098 RESID 401 (L): 1.176 -0.201 ----- -0.921 -1.175 -0.262 RESID 402 (L): -0.854 -0.067 ----- -0.558 -1.573 -0.032 RESID 403 (A): -1.472 0.035 ----- -0.568 -0.803 0.405 RESID 404 (A): -0.113 -0.172 ----- 0.102 -0.455 -0.305 RESID 405 (L): -2.460 0.032 ----- -1.468 -0.656 -0.326 RESID 406 (R): -0.750 -0.234 ----- 0.468 -0.183 0.103 RESID 407 (R): 1.565 -0.068 ----- 1.479 0.338 0.365 RESID 408 (I): -1.966 0.133 ----- 0.038 -0.957 -0.036 RESID 409 (Q): -2.823 -0.015 ----- -0.944 -1.471 0.048 RESID 410 (R): -0.085 0.361 ----- -3.209 -3.982 0.086 RESID 411 (A): 0.014 -0.034 ----- -1.370 -0.846 -0.430 RESID 412 (D): -0.946 -0.055 ----- -0.938 -1.641 0.415 RESID 413 (L): -0.468 0.027 ----- -0.547 -0.925 0.090 RESID 414 (V): -1.904 -0.037 ----- -1.620 -0.257 -1.252 RESID 415 (E): -1.174 -0.068 ----- -0.812 -0.904 0.050 RESID 416 (S): -1.081 -0.018 ----- -0.743 -0.681 0.104 RESID 417 (L): -0.641 -0.043 ----- -0.916 0.251 0.163 RESID 418 (C): -1.283 0.350 ----- -2.302 -0.246 -0.913 RESID 419 (S): -0.963 0.323 ----- -3.293 0.201 -0.128 RESID 420 (E): 3.328 -0.067 ----- -0.338 -0.680 0.856 RESID 421 (S): 1.050 0.054 ----- -1.044 0.696 0.559 RESID 422 (T): 0.142 -0.127 ----- -0.088 -1.984 0.442 RESID 423 (A): -0.157 -0.083 ----- -0.638 0.728 -0.198 RESID 424 (T): -2.602 -0.311 ----- -0.429 -1.284 -0.256 RESID 425 (S): 3.211 -0.132 ----- -0.629 -1.551 0.034 RESID 426 (P): ----- -0.134 ----- -0.297 -0.744 ----- DATA CS_STAT_INFO N RMS: 2.053 ppm Count: 87 Average Difference: 0.538 +/- 1.992 ppm DATA CS_STAT_INFO HA RMS: 0.301 ppm Count: 96 Average Difference: 0.034 +/- 0.301 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.072 ppm Count: 92 Average Difference: 0.652 +/- 0.855 ppm DATA CS_STAT_INFO CB RMS: 1.169 ppm Count: 88 Average Difference: 0.802 +/- 0.856 ppm DATA CS_STAT_INFO HN RMS: 0.409 ppm Count: 87 Average Difference: 0.011 +/- 0.411 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 335 (L): N 120.860 120.860 121.010 -0.150 RESID 335 (L): HA 4.203 4.203 4.881 -0.678 RESID 335 (L): CA 54.890 54.890 53.603 1.287 RESID 335 (L): CB 40.860 40.860 45.105 -4.245 RESID 335 (L): H 8.289 8.289 7.667 0.622 RESID 336 (Y): N 127.150 127.150 125.282 1.868 RESID 336 (Y): HA 4.042 4.042 4.245 -0.203 RESID 336 (Y): CA 61.360 61.360 61.007 0.353 RESID 336 (Y): CB 38.768 38.768 39.198 -0.430 RESID 336 (Y): H 9.027 9.027 9.234 -0.207 RESID 337 (S): N 111.560 111.560 113.079 -1.519 RESID 337 (S): HA 3.926 3.926 4.126 -0.200 RESID 337 (S): CA 59.251 59.251 60.348 -1.097 RESID 337 (S): CB 62.235 62.235 62.601 -0.366 RESID 337 (S): H 9.318 9.318 8.625 0.693 RESID 338 (S): N 115.800 115.800 115.207 0.593 RESID 338 (S): HA 4.465 4.465 4.362 0.103 RESID 338 (S): CA 58.120 58.120 58.934 -0.814 RESID 338 (S): CB 63.663 63.663 63.540 0.123 RESID 338 (S): H 7.459 7.459 7.549 -0.090 RESID 339 (L): N 123.972 123.972 123.221 0.751 RESID 339 (L): HA 4.366 4.366 4.277 0.089 RESID 339 (L): CA 52.936 52.936 53.820 -0.884 RESID 339 (L): CB 40.889 40.889 41.134 -0.245 RESID 339 (L): H 7.520 7.520 7.090 0.430 RESID 340 (P): HA 4.723 4.723 4.653 0.070 RESID 340 (P): CA 60.800 60.800 61.417 -0.617 RESID 340 (P): CB 27.300 27.300 31.037 -3.737 RESID 341 (P): HA 3.971 3.971 4.198 -0.227 RESID 341 (P): CA 65.204 65.204 65.551 -0.347 RESID 341 (P): CB 31.100 31.100 31.520 -0.420 RESID 342 (A): N 117.460 117.460 120.974 -3.514 RESID 342 (A): HA 4.125 4.125 4.128 -0.003 RESID 342 (A): CA 54.529 54.529 55.026 -0.497 RESID 342 (A): CB 17.700 17.700 18.154 -0.454 RESID 342 (A): H 8.625 8.625 8.477 0.148 RESID 343 (K): N 117.364 117.364 118.868 -1.504 RESID 343 (K): HA 4.295 4.295 4.058 0.237 RESID 343 (K): CA 56.167 56.167 58.975 -2.808 RESID 343 (K): CB 30.889 30.889 32.119 -1.230 RESID 343 (K): H 7.254 7.254 7.525 -0.271 RESID 344 (R): N 118.680 118.680 118.645 0.035 RESID 344 (R): HA 3.850 3.850 4.243 -0.393 RESID 344 (R): CA 59.660 59.660 59.403 0.257 RESID 344 (R): CB 29.300 29.300 30.106 -0.806 RESID 344 (R): H 7.410 7.410 7.601 -0.191 RESID 345 (E): N 118.035 118.035 119.046 -1.011 RESID 345 (E): HA 3.926 3.926 4.091 -0.165 RESID 345 (E): CA 58.720 58.720 59.588 -0.868 RESID 345 (E): CB 28.600 28.600 29.439 -0.839 RESID 345 (E): H 8.267 8.267 7.751 0.516 RESID 346 (E): N 119.810 119.810 120.045 -0.235 RESID 346 (E): HA 3.950 3.950 4.105 -0.155 RESID 346 (E): CA 59.000 59.000 59.473 -0.473 RESID 346 (E): CB 29.113 29.113 29.497 -0.384 RESID 346 (E): H 7.444 7.444 8.068 -0.624 RESID 347 (V): N 119.540 119.540 118.100 1.440 RESID 347 (V): HA 3.470 3.470 3.749 -0.279 RESID 347 (V): CA 66.267 66.267 66.885 -0.618 RESID 347 (V): CB 30.800 30.800 30.983 -0.183 RESID 347 (V): H 7.938 7.938 8.434 -0.496 RESID 348 (E): N 118.250 118.250 119.580 -1.330 RESID 348 (E): HA 3.513 3.513 4.019 -0.506 RESID 348 (E): CA 59.609 59.609 59.867 -0.258 RESID 348 (E): CB 28.620 28.620 29.345 -0.725 RESID 348 (E): H 8.094 8.094 7.611 0.483 RESID 349 (K): N 118.860 118.860 119.347 -0.487 RESID 349 (K): HA 3.948 3.948 4.065 -0.117 RESID 349 (K): CA 59.000 59.000 59.708 -0.708 RESID 349 (K): CB 31.809 31.809 32.529 -0.720 RESID 349 (K): H 8.319 8.319 8.151 0.168 RESID 350 (L): N 120.820 120.820 117.413 3.407 RESID 350 (L): HA 4.050 4.050 4.246 -0.196 RESID 350 (L): CA 56.954 56.954 57.527 -0.573 RESID 350 (L): CB 41.300 41.300 42.185 -0.885 RESID 350 (L): H 8.020 8.020 8.146 -0.126 RESID 351 (L): N 117.800 117.800 120.460 -2.660 RESID 351 (L): HA 4.020 4.020 4.007 0.013 RESID 351 (L): CA 56.700 56.700 57.147 -0.447 RESID 351 (L): CB 41.470 41.470 41.499 -0.029 RESID 351 (L): H 8.205 8.205 7.496 0.709 RESID 352 (N): N 118.847 118.847 116.254 2.593 RESID 352 (N): HA 4.487 4.487 4.554 -0.067 RESID 352 (N): CA 54.980 54.980 55.187 -0.207 RESID 352 (N): CB 38.660 38.660 38.183 0.477 RESID 352 (N): H 8.613 8.613 7.945 0.668 RESID 353 (G): N 104.836 104.836 106.033 -1.197 RESID 353 (G): CA 45.100 45.100 44.545 0.555 RESID 353 (G): H 7.803 7.803 7.530 0.273 RESID 354 (S): N 115.370 115.370 116.226 -0.856 RESID 354 (S): HA 4.530 4.530 4.277 0.253 RESID 354 (S): CA 58.317 58.317 58.047 0.270 RESID 354 (S): CB 63.678 63.678 64.055 -0.377 RESID 354 (S): H 7.567 7.567 7.405 0.162 RESID 355 (A): N 124.206 124.206 122.246 1.960 RESID 355 (A): HA 4.455 4.455 4.060 0.395 RESID 355 (A): CA 51.960 51.960 53.800 -1.840 RESID 355 (A): CB 18.545 18.545 18.824 -0.279 RESID 355 (A): H 8.334 8.334 8.666 -0.332 RESID 356 (G): N 108.886 108.886 105.352 3.534 RESID 356 (G): CA 46.340 46.340 45.850 0.490 RESID 356 (G): H 8.613 8.613 8.678 -0.065 RESID 357 (D): N 119.161 119.161 118.759 0.402 RESID 357 (D): HA 4.490 4.490 4.227 0.263 RESID 357 (D): CA 53.700 53.700 53.862 -0.162 RESID 357 (D): CB 39.418 39.418 40.106 -0.688 RESID 357 (D): H 8.534 8.534 7.387 1.147 RESID 358 (T): N 116.000 116.000 115.814 0.186 RESID 358 (T): HA 3.855 3.855 3.671 0.184 RESID 358 (T): CA 66.123 66.123 67.304 -1.181 RESID 358 (T): CB 67.860 67.860 68.677 -0.817 RESID 358 (T): H 7.864 7.864 8.495 -0.631 RESID 359 (W): N 118.670 118.670 119.212 -0.542 RESID 359 (W): HA 3.930 3.930 4.201 -0.271 RESID 359 (W): CA 59.500 59.500 58.673 0.827 RESID 359 (W): CB 26.859 26.859 27.769 -0.910 RESID 359 (W): H 8.287 8.287 8.063 0.224 RESID 360 (R): N 122.263 122.263 121.137 1.126 RESID 360 (R): HA 2.995 2.995 3.532 -0.537 RESID 360 (R): CA 58.797 58.797 58.934 -0.137 RESID 360 (R): CB 28.650 28.650 29.423 -0.773 RESID 360 (R): H 6.341 6.341 6.801 -0.460 RESID 361 (H): N 120.604 120.604 118.160 2.444 RESID 361 (H): HA 4.379 4.379 4.267 0.112 RESID 361 (H): CA 57.124 57.124 58.937 -1.813 RESID 361 (H): CB 29.551 29.551 30.144 -0.593 RESID 361 (H): H 7.370 7.370 7.612 -0.242 RESID 362 (L): N 120.734 120.734 120.316 0.418 RESID 362 (L): HA 3.750 3.750 3.892 -0.142 RESID 362 (L): CA 57.153 57.153 57.860 -0.707 RESID 362 (L): CB 40.886 40.886 41.600 -0.714 RESID 362 (L): H 8.365 8.365 7.864 0.501 RESID 363 (A): N 118.919 118.919 120.884 -1.965 RESID 363 (A): HA 3.824 3.824 3.921 -0.097 RESID 363 (A): CA 54.910 54.910 55.473 -0.563 RESID 363 (A): CB 18.000 18.000 17.933 0.066 RESID 363 (A): H 8.384 8.384 8.308 0.076 RESID 364 (G): N 103.970 103.970 106.088 -2.118 RESID 364 (G): CA 46.452 46.452 47.093 -0.641 RESID 364 (G): H 7.679 7.679 7.734 -0.055 RESID 365 (E): N 122.387 122.387 119.943 2.444 RESID 365 (E): HA 4.250 4.250 4.268 -0.018 RESID 365 (E): CA 57.100 57.100 57.544 -0.444 RESID 365 (E): CB 29.043 29.043 29.414 -0.371 RESID 365 (E): H 7.724 7.724 7.667 0.057 RESID 366 (L): N 117.748 117.748 117.717 0.031 RESID 366 (L): HA 4.329 4.329 4.321 0.008 RESID 366 (L): CA 53.898 53.898 55.035 -1.137 RESID 366 (L): CB 40.569 40.569 42.048 -1.479 RESID 366 (L): H 7.813 7.813 8.317 -0.504 RESID 367 (G): N 105.744 105.744 105.578 0.166 RESID 367 (G): CA 44.900 44.900 45.153 -0.253 RESID 367 (G): H 7.636 7.636 7.387 0.249 RESID 368 (Y): N 119.550 119.550 120.069 -0.519 RESID 368 (Y): HA 4.450 4.450 4.320 0.130 RESID 368 (Y): CA 58.960 58.960 59.158 -0.198 RESID 368 (Y): CB 37.990 37.990 39.093 -1.103 RESID 368 (Y): H 7.958 7.958 7.921 0.037 RESID 369 (Q): N 123.108 123.108 122.605 0.503 RESID 369 (Q): HA 4.600 4.600 4.457 0.143 RESID 369 (Q): CA 53.400 53.400 55.644 -2.244 RESID 369 (Q): CB 27.110 27.110 28.747 -1.637 RESID 369 (Q): H 9.767 9.767 8.704 1.063 RESID 370 (P): HA 4.057 4.057 4.307 -0.250 RESID 370 (P): CA 66.262 66.262 65.552 0.710 RESID 370 (P): CB 31.384 31.384 31.907 -0.523 RESID 371 (E): N 116.204 116.204 117.838 -1.634 RESID 371 (E): HA 4.111 4.111 4.068 0.043 RESID 371 (E): CA 58.661 58.661 59.551 -0.890 RESID 371 (E): CB 27.741 27.741 28.286 -0.545 RESID 371 (E): H 9.493 9.493 9.133 0.360 RESID 372 (H): N 120.310 120.310 119.141 1.169 RESID 372 (H): HA 4.425 4.425 4.213 0.212 RESID 372 (H): CA 57.070 57.070 59.644 -2.574 RESID 372 (H): CB 31.818 31.818 30.268 1.550 RESID 372 (H): H 7.424 7.424 7.679 -0.255 RESID 373 (I): N 120.390 120.390 120.536 -0.146 RESID 373 (I): HA 3.708 3.708 4.003 -0.295 RESID 373 (I): CA 65.480 65.480 65.827 -0.347 RESID 373 (I): CB 37.329 37.329 37.834 -0.505 RESID 373 (I): H 7.950 7.950 7.697 0.253 RESID 374 (D): N 117.990 117.990 120.642 -2.652 RESID 374 (D): HA 4.508 4.508 4.517 -0.009 RESID 374 (D): CA 56.504 56.504 57.805 -1.301 RESID 374 (D): CB 40.175 40.175 40.560 -0.386 RESID 374 (D): H 8.142 8.142 8.115 0.027 RESID 375 (S): N 115.373 115.373 115.204 0.169 RESID 375 (S): HA 4.207 4.207 4.105 0.102 RESID 375 (S): CA 60.962 60.962 60.802 0.160 RESID 375 (S): CB 61.999 61.999 63.137 -1.138 RESID 375 (S): H 7.485 7.485 8.030 -0.545 RESID 376 (F): N 120.335 120.335 117.048 3.287 RESID 376 (F): HA 4.503 4.503 4.451 0.052 RESID 376 (F): CA 58.170 58.170 59.189 -1.019 RESID 376 (F): CB 37.729 37.729 39.288 -1.559 RESID 376 (F): H 7.787 7.787 7.909 -0.122 RESID 377 (T): N 110.175 110.175 113.139 -2.964 RESID 377 (T): HA 3.908 3.908 4.283 -0.375 RESID 377 (T): CA 64.888 64.888 65.735 -0.847 RESID 377 (T): CB 68.990 68.990 68.592 0.398 RESID 377 (T): H 7.777 7.777 8.604 -0.827 RESID 378 (H): N 116.164 116.164 119.684 -3.520 RESID 378 (H): HA 4.630 4.630 4.722 -0.092 RESID 378 (H): CA 55.189 55.189 57.000 -1.811 RESID 378 (H): CB 28.700 28.700 30.360 -1.660 RESID 378 (H): H 7.473 7.473 8.025 -0.552 RESID 379 (E): N 119.465 119.465 120.886 -1.421 RESID 379 (E): HA 4.194 4.194 4.518 -0.324 RESID 379 (E): CA 54.632 54.632 55.250 -0.618 RESID 379 (E): CB 29.247 29.247 31.434 -2.187 RESID 379 (E): H 7.229 7.229 7.590 -0.361 RESID 380 (A): N 123.121 123.121 126.549 -3.428 RESID 380 (A): HA 3.983 3.983 4.230 -0.247 RESID 380 (A): CA 54.134 54.134 53.328 0.806 RESID 380 (A): CB 17.480 17.480 19.043 -1.562 RESID 380 (A): H 8.624 8.624 8.436 0.188 RESID 381 (C): N 114.618 114.618 117.101 -2.483 RESID 381 (C): HA 4.650 4.650 4.880 -0.230 RESID 381 (C): CA 54.700 54.700 56.088 -1.388 RESID 381 (C): CB 26.580 26.580 28.378 -1.798 RESID 381 (C): H 7.962 7.962 7.968 -0.006 RESID 382 (P): HA 3.530 3.530 3.978 -0.448 RESID 382 (P): CA 65.150 65.150 65.031 0.119 RESID 382 (P): CB 30.400 30.400 30.986 -0.586 RESID 383 (V): N 114.288 114.288 118.928 -4.640 RESID 383 (V): HA 3.250 3.250 3.185 0.065 RESID 383 (V): CA 65.300 65.300 65.133 0.167 RESID 383 (V): CB 30.489 30.489 31.323 -0.834 RESID 383 (V): H 7.935 7.935 7.823 0.112 RESID 384 (R): N 120.700 120.700 118.364 2.336 RESID 384 (R): HA 3.782 3.782 4.109 -0.327 RESID 384 (R): CA 58.700 58.700 59.322 -0.622 RESID 384 (R): CB 29.545 29.545 29.705 -0.160 RESID 384 (R): H 7.253 7.253 7.429 -0.176 RESID 385 (A): N 121.849 121.849 122.631 -0.782 RESID 385 (A): HA 4.010 4.010 4.070 -0.060 RESID 385 (A): CA 54.015 54.015 54.872 -0.857 RESID 385 (A): CB 17.600 17.600 18.382 -0.782 RESID 385 (A): H 7.371 7.371 7.360 0.011 RESID 386 (L): N 120.978 120.978 119.931 1.047 RESID 386 (L): HA 2.817 2.817 3.647 -0.830 RESID 386 (L): CA 56.800 56.800 57.733 -0.934 RESID 386 (L): CB 40.600 40.600 41.611 -1.011 RESID 386 (L): H 7.999 7.999 7.941 0.058 RESID 387 (L): N 117.377 117.377 118.026 -0.649 RESID 387 (L): HA 4.040 4.040 3.862 0.178 RESID 387 (L): CA 57.390 57.390 57.809 -0.419 RESID 387 (L): CB 40.200 40.200 41.262 -1.062 RESID 387 (L): H 7.973 7.973 7.661 0.312 RESID 388 (A): N 120.700 120.700 122.392 -1.692 RESID 388 (A): HA 4.110 4.110 4.011 0.099 RESID 388 (A): CA 54.162 54.162 55.323 -1.161 RESID 388 (A): CB 17.437 17.437 18.130 -0.693 RESID 388 (A): H 8.086 8.086 7.973 0.113 RESID 389 (S): N 111.963 111.963 113.763 -1.800 RESID 389 (S): HA 4.386 4.386 4.397 -0.011 RESID 389 (S): CA 59.878 59.878 60.765 -0.887 RESID 389 (S): CB 62.639 62.639 63.620 -0.981 RESID 389 (S): H 7.446 7.446 8.283 -0.837 RESID 390 (W): N 125.600 125.600 122.912 2.688 RESID 390 (W): HA 4.319 4.319 4.673 -0.354 RESID 390 (W): CA 60.946 60.946 60.500 0.446 RESID 390 (W): CB 27.482 27.482 29.942 -2.460 RESID 390 (W): H 9.032 9.032 8.374 0.658 RESID 391 (A): N 114.481 114.481 120.161 -5.680 RESID 391 (A): HA 3.583 3.583 4.217 -0.634 RESID 391 (A): CA 52.859 52.859 54.354 -1.495 RESID 391 (A): CB 18.590 18.590 18.630 -0.040 RESID 391 (A): H 8.312 8.312 8.103 0.209 RESID 392 (T): N 106.369 106.369 110.726 -4.357 RESID 392 (T): HA 4.196 4.196 4.184 0.012 RESID 392 (T): CA 62.128 62.128 63.466 -1.338 RESID 392 (T): CB 69.100 69.100 68.330 0.770 RESID 392 (T): H 7.238 7.238 7.733 -0.495 RESID 393 (Q): N 121.193 121.193 120.162 1.031 RESID 393 (Q): HA 4.295 4.295 4.590 -0.295 RESID 393 (Q): CA 54.971 54.971 54.399 0.572 RESID 393 (Q): CB 29.130 29.130 31.755 -2.625 RESID 393 (Q): H 7.701 7.701 7.457 0.244 RESID 394 (D): N 121.430 121.430 123.077 -1.647 RESID 394 (D): HA 4.260 4.260 4.349 -0.089 RESID 394 (D): CA 55.700 55.700 55.970 -0.270 RESID 394 (D): CB 39.700 39.700 40.301 -0.601 RESID 394 (D): H 8.623 8.623 8.707 -0.084 RESID 395 (S): N 108.500 108.500 114.158 -5.658 RESID 395 (S): HA 4.293 4.293 4.187 0.106 RESID 395 (S): CA 56.340 56.340 59.523 -3.183 RESID 395 (S): CB 62.319 62.319 62.875 -0.556 RESID 395 (S): H 7.437 7.437 8.128 -0.691 RESID 396 (A): N 127.500 127.500 124.777 2.723 RESID 396 (A): HA 3.974 3.974 1.919 2.055 RESID 396 (A): CA 51.617 51.617 50.509 1.108 RESID 396 (A): CB 15.670 15.670 17.110 -1.440 RESID 396 (A): H 7.077 7.077 7.200 -0.123 RESID 397 (T): N 115.344 115.344 111.672 3.672 RESID 397 (T): HA 4.760 4.760 4.608 0.152 RESID 397 (T): CA 58.900 58.900 61.607 -2.707 RESID 397 (T): CB 70.600 70.600 70.448 0.152 RESID 397 (T): H 7.802 7.802 7.572 0.230 RESID 398 (L): N 122.107 122.107 125.124 -3.017 RESID 398 (L): HA 4.402 4.402 4.080 0.322 RESID 398 (L): CA 57.949 57.949 58.450 -0.501 RESID 398 (L): CB 40.435 40.435 41.609 -1.174 RESID 398 (L): H 8.686 8.686 8.725 -0.039 RESID 399 (D): N 116.774 116.774 119.063 -2.289 RESID 399 (D): HA 4.340 4.340 4.320 0.020 RESID 399 (D): CA 57.209 57.209 57.740 -0.531 RESID 399 (D): CB 39.800 39.800 40.514 -0.714 RESID 399 (D): H 8.592 8.592 8.327 0.265 RESID 400 (A): N 123.457 123.457 122.960 0.497 RESID 400 (A): HA 4.265 4.265 4.264 0.001 RESID 400 (A): CA 54.429 54.429 55.068 -0.639 RESID 400 (A): CB 17.800 17.800 18.683 -0.883 RESID 400 (A): H 8.285 8.285 7.891 0.394 RESID 401 (L): N 121.963 121.963 120.433 1.530 RESID 401 (L): HA 3.774 3.774 3.873 -0.099 RESID 401 (L): CA 57.306 57.306 57.988 -0.682 RESID 401 (L): CB 40.560 40.560 42.189 -1.629 RESID 401 (L): H 7.952 7.952 8.326 -0.374 RESID 402 (L): N 117.440 117.440 118.504 -1.064 RESID 402 (L): HA 3.837 3.837 3.878 -0.041 RESID 402 (L): CA 57.400 57.400 58.000 -0.600 RESID 402 (L): CB 39.700 39.700 41.394 -1.694 RESID 402 (L): H 8.633 8.633 8.691 -0.058 RESID 403 (A): N 119.971 119.971 121.383 -1.412 RESID 403 (A): HA 3.993 3.993 3.953 0.040 RESID 403 (A): CA 54.500 54.500 55.103 -0.603 RESID 403 (A): CB 17.200 17.200 18.041 -0.841 RESID 403 (A): H 8.132 8.132 8.027 0.105 RESID 404 (A): N 121.297 121.297 121.325 -0.028 RESID 404 (A): HA 3.815 3.815 4.010 -0.195 RESID 404 (A): CA 54.800 54.800 54.645 0.155 RESID 404 (A): CB 18.100 18.100 18.583 -0.483 RESID 404 (A): H 7.610 7.610 7.882 -0.272 RESID 405 (L): N 116.480 116.480 118.683 -2.203 RESID 405 (L): HA 3.853 3.853 3.795 0.058 RESID 405 (L): CA 56.591 56.591 57.915 -1.324 RESID 405 (L): CB 41.000 41.000 41.680 -0.680 RESID 405 (L): H 8.009 8.009 8.386 -0.377 RESID 406 (R): N 118.300 118.300 117.521 0.779 RESID 406 (R): HA 3.804 3.804 3.984 -0.180 RESID 406 (R): CA 59.650 59.650 59.375 0.275 RESID 406 (R): CB 29.300 29.300 29.789 -0.489 RESID 406 (R): H 7.983 7.983 7.875 0.108 RESID 407 (R): N 120.307 120.307 119.151 1.156 RESID 407 (R): HA 4.085 4.085 4.163 -0.078 RESID 407 (R): CA 59.552 59.552 58.111 1.441 RESID 407 (R): CB 29.700 29.700 29.243 0.457 RESID 407 (R): H 7.916 7.916 7.711 0.205 RESID 408 (I): N 110.637 110.637 111.843 -1.206 RESID 408 (I): HA 4.530 4.530 4.428 0.102 RESID 408 (I): CA 60.500 60.500 60.244 0.256 RESID 408 (I): CB 36.148 36.148 37.196 -1.048 RESID 408 (I): H 7.274 7.274 7.199 0.075 RESID 409 (Q): N 113.647 113.647 117.653 -4.006 RESID 409 (Q): HA 3.962 3.962 3.955 0.007 RESID 409 (Q): CA 56.289 56.289 57.331 -1.042 RESID 409 (Q): CB 24.550 24.550 26.240 -1.690 RESID 409 (Q): H 7.714 7.714 7.641 0.073 RESID 410 (R): N 117.152 117.152 116.743 0.409 RESID 410 (R): HA 5.039 5.039 4.628 0.411 RESID 410 (R): CA 50.920 50.920 54.317 -3.397 RESID 410 (R): CB 26.600 26.600 30.615 -4.015 RESID 410 (R): H 8.029 8.029 8.121 -0.092 RESID 411 (A): N 123.065 123.065 123.256 -0.191 RESID 411 (A): HA 3.854 3.854 3.851 0.003 RESID 411 (A): CA 54.287 54.287 55.450 -1.163 RESID 411 (A): CB 17.691 17.691 18.382 -0.691 RESID 411 (A): H 8.121 8.121 8.500 -0.379 RESID 412 (D): N 116.575 116.575 118.013 -1.438 RESID 412 (D): HA 4.251 4.251 4.313 -0.062 RESID 412 (D): CA 55.566 55.566 56.204 -0.638 RESID 412 (D): CB 38.000 38.000 39.473 -1.473 RESID 412 (D): H 8.916 8.916 8.340 0.576 RESID 413 (L): N 120.881 120.881 121.479 -0.598 RESID 413 (L): HA 4.134 4.134 4.080 0.054 RESID 413 (L): CA 56.251 56.251 56.794 -0.543 RESID 413 (L): CB 41.190 41.190 42.087 -0.897 RESID 413 (L): H 7.497 7.497 7.456 0.041 RESID 414 (V): N 117.403 117.403 119.483 -2.080 RESID 414 (V): HA 3.475 3.475 3.501 -0.026 RESID 414 (V): CA 65.682 65.682 67.351 -1.669 RESID 414 (V): CB 31.000 31.000 31.263 -0.263 RESID 414 (V): H 7.158 7.158 8.418 -1.260 RESID 415 (E): N 118.645 118.645 119.697 -1.052 RESID 415 (E): HA 3.957 3.957 3.937 0.020 RESID 415 (E): CA 58.698 58.698 59.880 -1.182 RESID 415 (E): CB 28.535 28.535 29.416 -0.881 RESID 415 (E): H 8.023 8.023 7.920 0.103 RESID 416 (S): N 113.570 113.570 114.843 -1.273 RESID 416 (S): HA 4.230 4.230 4.231 -0.001 RESID 416 (S): CA 60.774 60.774 61.937 -1.163 RESID 416 (S): CB 62.641 62.641 63.325 -0.684 RESID 416 (S): H 7.668 7.668 7.536 0.132 RESID 417 (L): N 120.278 120.278 120.617 -0.339 RESID 417 (L): HA 4.220 4.220 4.260 -0.040 RESID 417 (L): CA 55.974 55.974 57.000 -1.026 RESID 417 (L): CB 42.477 42.477 42.257 0.220 RESID 417 (L): H 7.727 7.727 7.631 0.096 RESID 418 (C): N 116.200 116.200 118.367 -2.167 RESID 418 (C): HA 4.490 4.490 4.041 0.449 RESID 418 (C): CA 59.010 59.010 62.146 -3.136 RESID 418 (C): CB 27.300 27.300 27.301 -0.001 RESID 418 (C): H 7.855 7.855 8.574 -0.719 RESID 419 (S): N 116.680 116.680 114.865 1.815 RESID 419 (S): HA 4.402 4.402 4.218 0.184 RESID 419 (S): CA 58.284 58.284 60.888 -2.604 RESID 419 (S): CB 63.179 63.179 63.279 -0.099 RESID 419 (S): H 7.813 7.813 7.649 0.164 RESID 420 (E): N 122.629 122.629 119.245 3.384 RESID 420 (E): HA 4.338 4.338 4.343 -0.005 RESID 420 (E): CA 56.021 56.021 56.672 -0.651 RESID 420 (E): CB 29.569 29.569 30.126 -0.557 RESID 420 (E): H 8.456 8.456 7.583 0.873 RESID 421 (S): N 116.600 116.600 116.153 0.447 RESID 421 (S): HA 4.470 4.470 4.421 0.049 RESID 421 (S): CA 57.800 57.800 57.555 0.245 RESID 421 (S): CB 63.180 63.180 62.452 0.728 RESID 421 (S): H 8.321 8.321 7.815 0.506 RESID 422 (T): N 115.756 115.756 115.410 0.346 RESID 422 (T): HA 4.331 4.331 4.253 0.078 RESID 422 (T): CA 61.100 61.100 62.146 -1.046 RESID 422 (T): CB 69.000 69.000 67.045 1.955 RESID 422 (T): H 8.144 8.144 7.727 0.417 RESID 423 (A): N 126.280 126.280 124.952 1.328 RESID 423 (A): HA 4.369 4.369 4.357 0.012 RESID 423 (A): CA 52.060 52.060 53.585 -1.525 RESID 423 (A): CB 18.600 18.600 19.266 -0.666 RESID 423 (A): H 8.233 8.233 8.053 0.180 RESID 424 (T): N 113.047 113.047 112.994 0.053 RESID 424 (T): HA 4.316 4.316 4.478 -0.162 RESID 424 (T): CA 60.990 60.990 61.858 -0.868 RESID 424 (T): CB 69.200 69.200 67.490 1.710 RESID 424 (T): H 8.061 8.061 8.217 -0.156 RESID 425 (S): N 119.479 119.479 122.000 -2.521 RESID 425 (S): HA 4.755 4.755 4.817 -0.062 RESID 425 (S): CA 55.720 55.720 56.609 -0.889 RESID 425 (S): CB 62.800 62.800 64.114 -1.314 RESID 425 (S): H 8.215 8.215 8.007 0.208 RESID 426 (P): HA 4.461 4.461 4.644 -0.183 RESID 426 (P): CA 62.851 62.851 62.834 0.017 RESID 426 (P): CB 31.308 31.308 32.009 -0.701 N HA C CA CB H RESID 336 (Y): 1.868 -0.203 ----- 0.353 -0.430 -0.207 RESID 337 (S): -1.519 -0.200 ----- -1.097 -0.366 0.693 RESID 338 (S): 0.593 0.103 ----- -0.814 0.123 -0.090 RESID 339 (L): 0.751 0.089 ----- -0.884 -0.245 0.430 RESID 340 (P): ----- 0.070 ----- -0.617 -3.737 ----- RESID 341 (P): ----- -0.227 ----- -0.347 -0.420 ----- RESID 342 (A): -3.514 -0.003 ----- -0.497 -0.454 0.148 RESID 343 (K): -1.504 0.237 ----- -2.808 -1.230 -0.271 RESID 344 (R): 0.035 -0.393 ----- 0.257 -0.806 -0.191 RESID 345 (E): -1.011 -0.165 ----- -0.868 -0.839 0.516 RESID 346 (E): -0.235 -0.155 ----- -0.473 -0.384 -0.624 RESID 347 (V): 1.440 -0.279 ----- -0.618 -0.183 -0.496 RESID 348 (E): -1.330 -0.506 ----- -0.258 -0.725 0.483 RESID 349 (K): -0.487 -0.117 ----- -0.708 -0.720 0.168 RESID 350 (L): 3.407 -0.196 ----- -0.573 -0.885 -0.126 RESID 351 (L): -2.660 0.013 ----- -0.447 -0.029 0.709 RESID 352 (N): 2.593 -0.067 ----- -0.207 0.477 0.668 RESID 353 (G): -1.197 ----- ----- 0.555 ----- 0.273 RESID 354 (S): -0.856 0.253 ----- 0.270 -0.377 0.162 RESID 355 (A): 1.960 0.395 ----- -1.840 -0.279 -0.332 RESID 356 (G): 3.534 ----- ----- 0.490 ----- -0.065 RESID 357 (D): 0.402 0.263 ----- -0.162 -0.688 1.147 RESID 358 (T): 0.186 0.184 ----- -1.181 -0.817 -0.631 RESID 359 (W): -0.542 -0.271 ----- 0.827 -0.910 0.224 RESID 360 (R): 1.126 -0.537 ----- -0.137 -0.773 -0.460 RESID 361 (H): 2.444 0.112 ----- -1.813 -0.593 -0.242 RESID 362 (L): 0.418 -0.142 ----- -0.707 -0.714 0.501 RESID 363 (A): -1.965 -0.097 ----- -0.563 0.066 0.076 RESID 364 (G): -2.118 ----- ----- -0.641 ----- -0.055 RESID 365 (E): 2.444 -0.018 ----- -0.444 -0.371 0.057 RESID 366 (L): 0.031 0.008 ----- -1.137 -1.479 -0.504 RESID 367 (G): 0.166 ----- ----- -0.253 ----- 0.249 RESID 368 (Y): -0.519 0.130 ----- -0.198 -1.103 0.037 RESID 369 (Q): 0.503 0.143 ----- -2.244 -1.637 1.063 RESID 370 (P): ----- -0.250 ----- 0.710 -0.523 ----- RESID 371 (E): -1.634 0.043 ----- -0.890 -0.545 0.360 RESID 372 (H): 1.169 0.212 ----- -2.574 1.550 -0.255 RESID 373 (I): -0.146 -0.295 ----- -0.347 -0.505 0.253 RESID 374 (D): -2.652 -0.009 ----- -1.301 -0.386 0.027 RESID 375 (S): 0.169 0.102 ----- 0.160 -1.138 -0.545 RESID 376 (F): 3.287 0.052 ----- -1.019 -1.559 -0.122 RESID 377 (T): -2.964 -0.375 ----- -0.847 0.398 -0.827 RESID 378 (H): -3.520 -0.092 ----- -1.811 -1.660 -0.552 RESID 379 (E): -1.421 -0.324 ----- -0.618 -2.187 -0.361 RESID 380 (A): -3.428 -0.247 ----- 0.806 -1.562 0.188 RESID 381 (C): -2.483 -0.230 ----- -1.388 -1.798 -0.006 RESID 382 (P): ----- -0.448 ----- 0.119 -0.586 ----- RESID 383 (V): -4.640 0.065 ----- 0.167 -0.834 0.112 RESID 384 (R): 2.336 -0.327 ----- -0.622 -0.160 -0.176 RESID 385 (A): -0.782 -0.060 ----- -0.857 -0.782 0.011 RESID 386 (L): 1.047 -0.830 ----- -0.934 -1.011 0.058 RESID 387 (L): -0.649 0.178 ----- -0.419 -1.062 0.312 RESID 388 (A): -1.692 0.099 ----- -1.161 -0.693 0.113 RESID 389 (S): -1.800 -0.011 ----- -0.887 -0.981 -0.837 RESID 390 (W): 2.688 -0.354 ----- 0.446 -2.460 0.658 RESID 391 (A): -5.680 -0.634 ----- -1.495 -0.040 0.209 RESID 392 (T): -4.357 0.012 ----- -1.338 0.770 -0.495 RESID 393 (Q): 1.031 -0.295 ----- 0.572 -2.625 0.244 RESID 394 (D): -1.647 -0.089 ----- -0.270 -0.601 -0.084 RESID 395 (S): -5.658 0.106 ----- -3.183 -0.556 -0.691 RESID 396 (A): 2.723 2.055 ----- 1.108 -1.440 -0.123 RESID 397 (T): 3.672 0.152 ----- -2.707 0.152 0.230 RESID 398 (L): -3.017 0.322 ----- -0.501 -1.174 -0.039 RESID 399 (D): -2.289 0.020 ----- -0.531 -0.714 0.265 RESID 400 (A): 0.497 0.001 ----- -0.639 -0.883 0.394 RESID 401 (L): 1.530 -0.099 ----- -0.682 -1.629 -0.374 RESID 402 (L): -1.064 -0.041 ----- -0.600 -1.694 -0.058 RESID 403 (A): -1.412 0.040 ----- -0.603 -0.841 0.105 RESID 404 (A): -0.028 -0.195 ----- 0.155 -0.483 -0.272 RESID 405 (L): -2.203 0.058 ----- -1.324 -0.680 -0.377 RESID 406 (R): 0.779 -0.180 ----- 0.275 -0.489 0.108 RESID 407 (R): 1.156 -0.078 ----- 1.441 0.457 0.205 RESID 408 (I): -1.206 0.102 ----- 0.256 -1.048 0.075 RESID 409 (Q): -4.006 0.007 ----- -1.042 -1.690 0.073 RESID 410 (R): 0.409 0.411 ----- -3.397 -4.015 -0.092 RESID 411 (A): -0.191 0.003 ----- -1.163 -0.691 -0.379 RESID 412 (D): -1.438 -0.062 ----- -0.638 -1.473 0.576 RESID 413 (L): -0.598 0.054 ----- -0.543 -0.897 0.041 RESID 414 (V): -2.080 -0.026 ----- -1.669 -0.263 -1.260 RESID 415 (E): -1.052 0.020 ----- -1.182 -0.881 0.103 RESID 416 (S): -1.273 -0.001 ----- -1.163 -0.684 0.132 RESID 417 (L): -0.339 -0.040 ----- -1.026 0.220 0.096 RESID 418 (C): -2.167 0.449 ----- -3.136 -0.001 -0.719 RESID 419 (S): 1.815 0.184 ----- -2.604 -0.099 0.164 RESID 420 (E): 3.384 -0.005 ----- -0.651 -0.557 0.873 RESID 421 (S): 0.447 0.049 ----- 0.245 0.728 0.506 RESID 422 (T): 0.346 0.078 ----- -1.046 1.955 0.417 RESID 423 (A): 1.328 0.012 ----- -1.525 -0.666 0.180 RESID 424 (T): 0.053 -0.162 ----- -0.868 1.710 -0.156 RESID 425 (S): -2.521 -0.062 ----- -0.889 -1.314 0.208 RESID 426 (P): ----- -0.183 ----- 0.017 -0.701 ----- DATA CS_STAT_INFO N RMS: 2.114 ppm Count: 87 Average Difference: 0.435 +/- 2.080 ppm DATA CS_STAT_INFO HA RMS: 0.328 ppm Count: 96 Average Difference: 0.012 +/- 0.330 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.178 ppm Count: 92 Average Difference: 0.697 +/- 0.956 ppm DATA CS_STAT_INFO CB RMS: 1.238 ppm Count: 88 Average Difference: 0.751 +/- 0.990 ppm DATA CS_STAT_INFO HN RMS: 0.427 ppm Count: 87 Average Difference: -0.028 +/- 0.428 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 335 (L): N 120.860 120.860 123.321 -2.461 RESID 335 (L): HA 4.203 4.203 4.488 -0.285 RESID 335 (L): CA 54.890 54.890 54.253 0.637 RESID 335 (L): CB 40.860 40.860 44.017 -3.157 RESID 335 (L): H 8.289 8.289 8.429 -0.140 RESID 336 (Y): N 127.150 127.150 124.252 2.898 RESID 336 (Y): HA 4.042 4.042 4.198 -0.156 RESID 336 (Y): CA 61.360 61.360 61.128 0.232 RESID 336 (Y): CB 38.768 38.768 38.934 -0.166 RESID 336 (Y): H 9.027 9.027 8.966 0.061 RESID 337 (S): N 111.560 111.560 113.022 -1.462 RESID 337 (S): HA 3.926 3.926 4.113 -0.187 RESID 337 (S): CA 59.251 59.251 60.309 -1.058 RESID 337 (S): CB 62.235 62.235 62.602 -0.367 RESID 337 (S): H 9.318 9.318 8.614 0.704 RESID 338 (S): N 115.800 115.800 115.455 0.345 RESID 338 (S): HA 4.465 4.465 4.339 0.126 RESID 338 (S): CA 58.120 58.120 59.087 -0.967 RESID 338 (S): CB 63.663 63.663 63.508 0.155 RESID 338 (S): H 7.459 7.459 7.645 -0.186 RESID 339 (L): N 123.972 123.972 122.894 1.078 RESID 339 (L): HA 4.366 4.366 4.326 0.040 RESID 339 (L): CA 52.936 52.936 53.615 -0.679 RESID 339 (L): CB 40.889 40.889 41.240 -0.351 RESID 339 (L): H 7.520 7.520 7.224 0.296 RESID 340 (P): HA 4.723 4.723 4.645 0.078 RESID 340 (P): CA 60.800 60.800 61.461 -0.661 RESID 340 (P): CB 27.300 27.300 31.012 -3.712 RESID 341 (P): HA 3.971 3.971 4.187 -0.216 RESID 341 (P): CA 65.204 65.204 65.562 -0.358 RESID 341 (P): CB 31.100 31.100 31.521 -0.421 RESID 342 (A): N 117.460 117.460 121.724 -4.264 RESID 342 (A): HA 4.125 4.125 4.028 0.097 RESID 342 (A): CA 54.529 54.529 55.214 -0.685 RESID 342 (A): CB 17.700 17.700 18.076 -0.376 RESID 342 (A): H 8.625 8.625 8.271 0.354 RESID 343 (K): N 117.364 117.364 118.723 -1.359 RESID 343 (K): HA 4.295 4.295 3.998 0.297 RESID 343 (K): CA 56.167 56.167 59.218 -3.051 RESID 343 (K): CB 30.889 30.889 31.897 -1.008 RESID 343 (K): H 7.254 7.254 7.743 -0.489 RESID 344 (R): N 118.680 118.680 118.109 0.571 RESID 344 (R): HA 3.850 3.850 4.223 -0.373 RESID 344 (R): CA 59.660 59.660 59.296 0.364 RESID 344 (R): CB 29.300 29.300 30.066 -0.766 RESID 344 (R): H 7.410 7.410 7.584 -0.174 RESID 345 (E): N 118.035 118.035 119.530 -1.495 RESID 345 (E): HA 3.926 3.926 4.137 -0.211 RESID 345 (E): CA 58.720 58.720 59.347 -0.627 RESID 345 (E): CB 28.600 28.600 29.393 -0.793 RESID 345 (E): H 8.267 8.267 7.813 0.454 RESID 346 (E): N 119.810 119.810 120.074 -0.264 RESID 346 (E): HA 3.950 3.950 4.142 -0.192 RESID 346 (E): CA 59.000 59.000 59.330 -0.330 RESID 346 (E): CB 29.113 29.113 29.314 -0.201 RESID 346 (E): H 7.444 7.444 8.447 -1.003 RESID 347 (V): N 119.540 119.540 119.052 0.488 RESID 347 (V): HA 3.470 3.470 3.715 -0.245 RESID 347 (V): CA 66.267 66.267 66.681 -0.414 RESID 347 (V): CB 30.800 30.800 31.263 -0.463 RESID 347 (V): H 7.938 7.938 8.652 -0.714 RESID 348 (E): N 118.250 118.250 119.586 -1.336 RESID 348 (E): HA 3.513 3.513 4.140 -0.627 RESID 348 (E): CA 59.609 59.609 59.418 0.191 RESID 348 (E): CB 28.620 28.620 29.574 -0.954 RESID 348 (E): H 8.094 8.094 7.592 0.502 RESID 349 (K): N 118.860 118.860 119.613 -0.753 RESID 349 (K): HA 3.948 3.948 4.062 -0.114 RESID 349 (K): CA 59.000 59.000 59.585 -0.585 RESID 349 (K): CB 31.809 31.809 32.617 -0.808 RESID 349 (K): H 8.319 8.319 8.278 0.041 RESID 350 (L): N 120.820 120.820 117.642 3.178 RESID 350 (L): HA 4.050 4.050 4.234 -0.184 RESID 350 (L): CA 56.954 56.954 57.583 -0.629 RESID 350 (L): CB 41.300 41.300 42.203 -0.902 RESID 350 (L): H 8.020 8.020 8.137 -0.117 RESID 351 (L): N 117.800 117.800 119.889 -2.089 RESID 351 (L): HA 4.020 4.020 3.998 0.022 RESID 351 (L): CA 56.700 56.700 57.046 -0.346 RESID 351 (L): CB 41.470 41.470 41.460 0.010 RESID 351 (L): H 8.205 8.205 7.452 0.753 RESID 352 (N): N 118.847 118.847 115.389 3.458 RESID 352 (N): HA 4.487 4.487 4.603 -0.116 RESID 352 (N): CA 54.980 54.980 55.074 -0.094 RESID 352 (N): CB 38.660 38.660 38.501 0.160 RESID 352 (N): H 8.613 8.613 7.933 0.680 RESID 353 (G): N 104.836 104.836 106.511 -1.675 RESID 353 (G): CA 45.100 45.100 44.690 0.410 RESID 353 (G): H 7.803 7.803 7.505 0.298 RESID 354 (S): N 115.370 115.370 116.909 -1.539 RESID 354 (S): HA 4.530 4.530 4.252 0.278 RESID 354 (S): CA 58.317 58.317 58.387 -0.070 RESID 354 (S): CB 63.678 63.678 64.119 -0.441 RESID 354 (S): H 7.567 7.567 7.408 0.159 RESID 355 (A): N 124.206 124.206 124.085 0.121 RESID 355 (A): HA 4.455 4.455 4.199 0.256 RESID 355 (A): CA 51.960 51.960 52.816 -0.855 RESID 355 (A): CB 18.545 18.545 19.373 -0.829 RESID 355 (A): H 8.334 8.334 8.251 0.083 RESID 356 (G): N 108.886 108.886 108.838 0.048 RESID 356 (G): CA 46.340 46.340 46.782 -0.442 RESID 356 (G): H 8.613 8.613 8.900 -0.287 RESID 357 (D): N 119.161 119.161 116.868 2.293 RESID 357 (D): HA 4.490 4.490 4.367 0.123 RESID 357 (D): CA 53.700 53.700 52.895 0.805 RESID 357 (D): CB 39.418 39.418 39.719 -0.301 RESID 357 (D): H 8.534 8.534 7.950 0.584 RESID 358 (T): N 116.000 116.000 117.008 -1.008 RESID 358 (T): HA 3.855 3.855 3.781 0.074 RESID 358 (T): CA 66.123 66.123 67.601 -1.478 RESID 358 (T): CB 67.860 67.860 68.778 -0.918 RESID 358 (T): H 7.864 7.864 8.418 -0.554 RESID 359 (W): N 118.670 118.670 119.274 -0.604 RESID 359 (W): HA 3.930 3.930 4.183 -0.253 RESID 359 (W): CA 59.500 59.500 59.145 0.354 RESID 359 (W): CB 26.859 26.859 27.392 -0.534 RESID 359 (W): H 8.287 8.287 8.465 -0.178 RESID 360 (R): N 122.263 122.263 121.212 1.051 RESID 360 (R): HA 2.995 2.995 3.235 -0.240 RESID 360 (R): CA 58.797 58.797 58.996 -0.199 RESID 360 (R): CB 28.650 28.650 29.359 -0.709 RESID 360 (R): H 6.341 6.341 6.696 -0.355 RESID 361 (H): N 120.604 120.604 118.382 2.222 RESID 361 (H): HA 4.379 4.379 4.228 0.151 RESID 361 (H): CA 57.124 57.124 59.205 -2.081 RESID 361 (H): CB 29.551 29.551 29.983 -0.432 RESID 361 (H): H 7.370 7.370 7.639 -0.269 RESID 362 (L): N 120.734 120.734 120.249 0.485 RESID 362 (L): HA 3.750 3.750 3.900 -0.150 RESID 362 (L): CA 57.153 57.153 57.695 -0.542 RESID 362 (L): CB 40.886 40.886 41.794 -0.907 RESID 362 (L): H 8.365 8.365 7.847 0.518 RESID 363 (A): N 118.919 118.919 120.595 -1.676 RESID 363 (A): HA 3.824 3.824 3.966 -0.142 RESID 363 (A): CA 54.910 54.910 55.440 -0.530 RESID 363 (A): CB 18.000 18.000 18.020 -0.020 RESID 363 (A): H 8.384 8.384 8.516 -0.132 RESID 364 (G): N 103.970 103.970 106.243 -2.273 RESID 364 (G): CA 46.452 46.452 47.161 -0.709 RESID 364 (G): H 7.679 7.679 7.862 -0.183 RESID 365 (E): N 122.387 122.387 120.463 1.924 RESID 365 (E): HA 4.250 4.250 4.268 -0.018 RESID 365 (E): CA 57.100 57.100 57.175 -0.075 RESID 365 (E): CB 29.043 29.043 29.271 -0.228 RESID 365 (E): H 7.724 7.724 7.839 -0.115 RESID 366 (L): N 117.748 117.748 118.343 -0.595 RESID 366 (L): HA 4.329 4.329 4.249 0.080 RESID 366 (L): CA 53.898 53.898 54.724 -0.826 RESID 366 (L): CB 40.569 40.569 42.200 -1.631 RESID 366 (L): H 7.813 7.813 7.887 -0.074 RESID 367 (G): N 105.744 105.744 105.678 0.066 RESID 367 (G): CA 44.900 44.900 45.136 -0.236 RESID 367 (G): H 7.636 7.636 7.394 0.242 RESID 368 (Y): N 119.550 119.550 120.880 -1.330 RESID 368 (Y): HA 4.450 4.450 4.202 0.248 RESID 368 (Y): CA 58.960 58.960 59.206 -0.246 RESID 368 (Y): CB 37.990 37.990 39.110 -1.120 RESID 368 (Y): H 7.958 7.958 7.888 0.070 RESID 369 (Q): N 123.108 123.108 123.142 -0.034 RESID 369 (Q): HA 4.600 4.600 4.398 0.202 RESID 369 (Q): CA 53.400 53.400 55.013 -1.613 RESID 369 (Q): CB 27.110 27.110 28.654 -1.544 RESID 369 (Q): H 9.767 9.767 8.386 1.381 RESID 370 (P): HA 4.057 4.057 4.356 -0.299 RESID 370 (P): CA 66.262 66.262 65.448 0.814 RESID 370 (P): CB 31.384 31.384 31.931 -0.547 RESID 371 (E): N 116.204 116.204 117.091 -0.887 RESID 371 (E): HA 4.111 4.111 4.117 -0.006 RESID 371 (E): CA 58.661 58.661 59.572 -0.911 RESID 371 (E): CB 27.741 27.741 28.777 -1.036 RESID 371 (E): H 9.493 9.493 8.944 0.549 RESID 372 (H): N 120.310 120.310 118.916 1.394 RESID 372 (H): HA 4.425 4.425 4.263 0.162 RESID 372 (H): CA 57.070 57.070 58.934 -1.864 RESID 372 (H): CB 31.818 31.818 30.172 1.646 RESID 372 (H): H 7.424 7.424 7.811 -0.387 RESID 373 (I): N 120.390 120.390 120.807 -0.417 RESID 373 (I): HA 3.708 3.708 4.078 -0.370 RESID 373 (I): CA 65.480 65.480 65.839 -0.359 RESID 373 (I): CB 37.329 37.329 37.840 -0.511 RESID 373 (I): H 7.950 7.950 7.744 0.206 RESID 374 (D): N 117.990 117.990 120.517 -2.527 RESID 374 (D): HA 4.508 4.508 4.545 -0.037 RESID 374 (D): CA 56.504 56.504 57.497 -0.993 RESID 374 (D): CB 40.175 40.175 40.218 -0.043 RESID 374 (D): H 8.142 8.142 8.154 -0.012 RESID 375 (S): N 115.373 115.373 115.015 0.358 RESID 375 (S): HA 4.207 4.207 4.196 0.011 RESID 375 (S): CA 60.962 60.962 60.902 0.060 RESID 375 (S): CB 61.999 61.999 63.079 -1.080 RESID 375 (S): H 7.485 7.485 7.597 -0.112 RESID 376 (F): N 120.335 120.335 119.063 1.272 RESID 376 (F): HA 4.503 4.503 4.493 0.010 RESID 376 (F): CA 58.170 58.170 58.862 -0.692 RESID 376 (F): CB 37.729 37.729 38.923 -1.194 RESID 376 (F): H 7.787 7.787 7.777 0.010 RESID 377 (T): N 110.175 110.175 113.447 -3.272 RESID 377 (T): HA 3.908 3.908 4.367 -0.459 RESID 377 (T): CA 64.888 64.888 65.708 -0.820 RESID 377 (T): CB 68.990 68.990 68.746 0.244 RESID 377 (T): H 7.777 7.777 8.768 -0.991 RESID 378 (H): N 116.164 116.164 119.808 -3.644 RESID 378 (H): HA 4.630 4.630 4.766 -0.136 RESID 378 (H): CA 55.189 55.189 56.084 -0.895 RESID 378 (H): CB 28.700 28.700 30.341 -1.641 RESID 378 (H): H 7.473 7.473 8.041 -0.568 RESID 379 (E): N 119.465 119.465 120.568 -1.103 RESID 379 (E): HA 4.194 4.194 4.524 -0.330 RESID 379 (E): CA 54.632 54.632 55.389 -0.757 RESID 379 (E): CB 29.247 29.247 31.440 -2.193 RESID 379 (E): H 7.229 7.229 7.675 -0.446 RESID 380 (A): N 123.121 123.121 125.886 -2.765 RESID 380 (A): HA 3.983 3.983 4.254 -0.271 RESID 380 (A): CA 54.134 54.134 53.614 0.520 RESID 380 (A): CB 17.480 17.480 18.841 -1.361 RESID 380 (A): H 8.624 8.624 8.447 0.177 RESID 381 (C): N 114.618 114.618 117.062 -2.444 RESID 381 (C): HA 4.650 4.650 4.828 -0.178 RESID 381 (C): CA 54.700 54.700 55.939 -1.239 RESID 381 (C): CB 26.580 26.580 28.043 -1.463 RESID 381 (C): H 7.962 7.962 8.037 -0.075 RESID 382 (P): HA 3.530 3.530 4.188 -0.658 RESID 382 (P): CA 65.150 65.150 64.691 0.459 RESID 382 (P): CB 30.400 30.400 31.129 -0.729 RESID 383 (V): N 114.288 114.288 118.715 -4.427 RESID 383 (V): HA 3.250 3.250 3.448 -0.198 RESID 383 (V): CA 65.300 65.300 65.181 0.118 RESID 383 (V): CB 30.489 30.489 31.458 -0.969 RESID 383 (V): H 7.935 7.935 7.600 0.335 RESID 384 (R): N 120.700 120.700 119.837 0.863 RESID 384 (R): HA 3.782 3.782 4.106 -0.324 RESID 384 (R): CA 58.700 58.700 59.328 -0.628 RESID 384 (R): CB 29.545 29.545 29.925 -0.380 RESID 384 (R): H 7.253 7.253 7.538 -0.285 RESID 385 (A): N 121.849 121.849 122.474 -0.625 RESID 385 (A): HA 4.010 4.010 4.028 -0.018 RESID 385 (A): CA 54.015 54.015 54.901 -0.886 RESID 385 (A): CB 17.600 17.600 18.327 -0.727 RESID 385 (A): H 7.371 7.371 7.368 0.003 RESID 386 (L): N 120.978 120.978 119.718 1.260 RESID 386 (L): HA 2.817 2.817 3.554 -0.737 RESID 386 (L): CA 56.800 56.800 57.739 -0.939 RESID 386 (L): CB 40.600 40.600 41.612 -1.012 RESID 386 (L): H 7.999 7.999 8.025 -0.026 RESID 387 (L): N 117.377 117.377 118.382 -1.005 RESID 387 (L): HA 4.040 4.040 3.864 0.176 RESID 387 (L): CA 57.390 57.390 57.896 -0.506 RESID 387 (L): CB 40.200 40.200 41.363 -1.163 RESID 387 (L): H 7.973 7.973 7.536 0.437 RESID 388 (A): N 120.700 120.700 122.080 -1.380 RESID 388 (A): HA 4.110 4.110 4.029 0.081 RESID 388 (A): CA 54.162 54.162 55.236 -1.074 RESID 388 (A): CB 17.437 17.437 18.212 -0.775 RESID 388 (A): H 8.086 8.086 8.022 0.064 RESID 389 (S): N 111.963 111.963 114.580 -2.617 RESID 389 (S): HA 4.386 4.386 4.341 0.045 RESID 389 (S): CA 59.878 59.878 61.005 -1.127 RESID 389 (S): CB 62.639 62.639 63.467 -0.827 RESID 389 (S): H 7.446 7.446 8.307 -0.861 RESID 390 (W): N 125.600 125.600 125.179 0.421 RESID 390 (W): HA 4.319 4.319 4.572 -0.253 RESID 390 (W): CA 60.946 60.946 61.018 -0.072 RESID 390 (W): CB 27.482 27.482 29.439 -1.957 RESID 390 (W): H 9.032 9.032 8.697 0.335 RESID 391 (A): N 114.481 114.481 118.787 -4.306 RESID 391 (A): HA 3.583 3.583 4.144 -0.561 RESID 391 (A): CA 52.859 52.859 53.922 -1.063 RESID 391 (A): CB 18.590 18.590 18.161 0.429 RESID 391 (A): H 8.312 8.312 8.049 0.263 RESID 392 (T): N 106.369 106.369 113.104 -6.735 RESID 392 (T): HA 4.196 4.196 4.198 -0.002 RESID 392 (T): CA 62.128 62.128 63.992 -1.864 RESID 392 (T): CB 69.100 69.100 69.193 -0.093 RESID 392 (T): H 7.238 7.238 7.637 -0.399 RESID 393 (Q): N 121.193 121.193 119.156 2.037 RESID 393 (Q): HA 4.295 4.295 4.603 -0.308 RESID 393 (Q): CA 54.971 54.971 54.418 0.553 RESID 393 (Q): CB 29.130 29.130 31.421 -2.291 RESID 393 (Q): H 7.701 7.701 7.520 0.181 RESID 394 (D): N 121.430 121.430 121.735 -0.305 RESID 394 (D): HA 4.260 4.260 4.403 -0.143 RESID 394 (D): CA 55.700 55.700 56.002 -0.302 RESID 394 (D): CB 39.700 39.700 40.380 -0.680 RESID 394 (D): H 8.623 8.623 8.654 -0.031 RESID 395 (S): N 108.500 108.500 113.861 -5.361 RESID 395 (S): HA 4.293 4.293 4.217 0.076 RESID 395 (S): CA 56.340 56.340 58.932 -2.592 RESID 395 (S): CB 62.319 62.319 63.065 -0.746 RESID 395 (S): H 7.437 7.437 7.869 -0.432 RESID 396 (A): N 127.500 127.500 124.863 2.637 RESID 396 (A): HA 3.974 3.974 2.030 1.944 RESID 396 (A): CA 51.617 51.617 50.699 0.918 RESID 396 (A): CB 15.670 15.670 17.153 -1.483 RESID 396 (A): H 7.077 7.077 7.251 -0.174 RESID 397 (T): N 115.344 115.344 112.325 3.019 RESID 397 (T): HA 4.760 4.760 4.349 0.411 RESID 397 (T): CA 58.900 58.900 61.908 -3.008 RESID 397 (T): CB 70.600 70.600 70.779 -0.179 RESID 397 (T): H 7.802 7.802 7.596 0.206 RESID 398 (L): N 122.107 122.107 126.129 -4.022 RESID 398 (L): HA 4.402 4.402 4.207 0.195 RESID 398 (L): CA 57.949 57.949 58.379 -0.430 RESID 398 (L): CB 40.435 40.435 41.320 -0.885 RESID 398 (L): H 8.686 8.686 8.926 -0.240 RESID 399 (D): N 116.774 116.774 119.289 -2.515 RESID 399 (D): HA 4.340 4.340 4.342 -0.002 RESID 399 (D): CA 57.209 57.209 57.914 -0.705 RESID 399 (D): CB 39.800 39.800 40.707 -0.907 RESID 399 (D): H 8.592 8.592 8.114 0.478 RESID 400 (A): N 123.457 123.457 122.141 1.316 RESID 400 (A): HA 4.265 4.265 4.324 -0.059 RESID 400 (A): CA 54.429 54.429 54.948 -0.519 RESID 400 (A): CB 17.800 17.800 18.743 -0.943 RESID 400 (A): H 8.285 8.285 7.811 0.474 RESID 401 (L): N 121.963 121.963 120.712 1.251 RESID 401 (L): HA 3.774 3.774 3.848 -0.074 RESID 401 (L): CA 57.306 57.306 57.930 -0.624 RESID 401 (L): CB 40.560 40.560 42.178 -1.618 RESID 401 (L): H 7.952 7.952 8.165 -0.213 RESID 402 (L): N 117.440 117.440 118.501 -1.061 RESID 402 (L): HA 3.837 3.837 3.853 -0.016 RESID 402 (L): CA 57.400 57.400 58.060 -0.660 RESID 402 (L): CB 39.700 39.700 41.334 -1.634 RESID 402 (L): H 8.633 8.633 8.577 0.056 RESID 403 (A): N 119.971 119.971 121.005 -1.034 RESID 403 (A): HA 3.993 3.993 3.939 0.054 RESID 403 (A): CA 54.500 54.500 55.039 -0.539 RESID 403 (A): CB 17.200 17.200 18.015 -0.815 RESID 403 (A): H 8.132 8.132 7.628 0.504 RESID 404 (A): N 121.297 121.297 121.150 0.147 RESID 404 (A): HA 3.815 3.815 4.022 -0.207 RESID 404 (A): CA 54.800 54.800 54.599 0.201 RESID 404 (A): CB 18.100 18.100 18.596 -0.496 RESID 404 (A): H 7.610 7.610 7.669 -0.059 RESID 405 (L): N 116.480 116.480 118.934 -2.454 RESID 405 (L): HA 3.853 3.853 3.797 0.056 RESID 405 (L): CA 56.591 56.591 58.051 -1.460 RESID 405 (L): CB 41.000 41.000 41.638 -0.638 RESID 405 (L): H 8.009 8.009 8.239 -0.230 RESID 406 (R): N 118.300 118.300 117.871 0.429 RESID 406 (R): HA 3.804 3.804 4.021 -0.217 RESID 406 (R): CA 59.650 59.650 59.359 0.291 RESID 406 (R): CB 29.300 29.300 29.697 -0.397 RESID 406 (R): H 7.983 7.983 8.128 -0.145 RESID 407 (R): N 120.307 120.307 119.359 0.948 RESID 407 (R): HA 4.085 4.085 4.176 -0.091 RESID 407 (R): CA 59.552 59.552 58.078 1.474 RESID 407 (R): CB 29.700 29.700 29.350 0.350 RESID 407 (R): H 7.916 7.916 7.562 0.354 RESID 408 (I): N 110.637 110.637 113.013 -2.376 RESID 408 (I): HA 4.530 4.530 4.417 0.113 RESID 408 (I): CA 60.500 60.500 60.542 -0.042 RESID 408 (I): CB 36.148 36.148 37.298 -1.150 RESID 408 (I): H 7.274 7.274 7.339 -0.065 RESID 409 (Q): N 113.647 113.647 116.398 -2.751 RESID 409 (Q): HA 3.962 3.962 3.952 0.010 RESID 409 (Q): CA 56.289 56.289 57.329 -1.040 RESID 409 (Q): CB 24.550 24.550 26.026 -1.476 RESID 409 (Q): H 7.714 7.714 7.627 0.087 RESID 410 (R): N 117.152 117.152 117.293 -0.141 RESID 410 (R): HA 5.039 5.039 4.759 0.280 RESID 410 (R): CA 50.920 50.920 53.907 -2.987 RESID 410 (R): CB 26.600 26.600 30.141 -3.541 RESID 410 (R): H 8.029 8.029 8.046 -0.017 RESID 411 (A): N 123.065 123.065 122.958 0.107 RESID 411 (A): HA 3.854 3.854 3.911 -0.057 RESID 411 (A): CA 54.287 54.287 55.380 -1.093 RESID 411 (A): CB 17.691 17.691 18.617 -0.926 RESID 411 (A): H 8.121 8.121 8.492 -0.371 RESID 412 (D): N 116.575 116.575 117.911 -1.336 RESID 412 (D): HA 4.251 4.251 4.286 -0.035 RESID 412 (D): CA 55.566 55.566 56.731 -1.165 RESID 412 (D): CB 38.000 38.000 39.602 -1.602 RESID 412 (D): H 8.916 8.916 8.663 0.253 RESID 413 (L): N 120.881 120.881 121.814 -0.933 RESID 413 (L): HA 4.134 4.134 4.221 -0.087 RESID 413 (L): CA 56.251 56.251 56.750 -0.499 RESID 413 (L): CB 41.190 41.190 42.147 -0.957 RESID 413 (L): H 7.497 7.497 7.680 -0.183 RESID 414 (V): N 117.403 117.403 119.523 -2.120 RESID 414 (V): HA 3.475 3.475 3.495 -0.020 RESID 414 (V): CA 65.682 65.682 67.364 -1.682 RESID 414 (V): CB 31.000 31.000 31.212 -0.212 RESID 414 (V): H 7.158 7.158 8.281 -1.123 RESID 415 (E): N 118.645 118.645 119.635 -0.990 RESID 415 (E): HA 3.957 3.957 3.946 0.011 RESID 415 (E): CA 58.698 58.698 59.813 -1.115 RESID 415 (E): CB 28.535 28.535 29.435 -0.900 RESID 415 (E): H 8.023 8.023 7.929 0.094 RESID 416 (S): N 113.570 113.570 115.669 -2.099 RESID 416 (S): HA 4.230 4.230 4.214 0.016 RESID 416 (S): CA 60.774 60.774 61.213 -0.439 RESID 416 (S): CB 62.641 62.641 63.174 -0.533 RESID 416 (S): H 7.668 7.668 7.590 0.078 RESID 417 (L): N 120.278 120.278 121.413 -1.135 RESID 417 (L): HA 4.220 4.220 4.245 -0.025 RESID 417 (L): CA 55.974 55.974 57.176 -1.202 RESID 417 (L): CB 42.477 42.477 42.160 0.317 RESID 417 (L): H 7.727 7.727 7.711 0.016 RESID 418 (C): N 116.200 116.200 119.075 -2.875 RESID 418 (C): HA 4.490 4.490 4.003 0.487 RESID 418 (C): CA 59.010 59.010 62.747 -3.737 RESID 418 (C): CB 27.300 27.300 26.779 0.521 RESID 418 (C): H 7.855 7.855 8.978 -1.123 RESID 419 (S): N 116.680 116.680 115.354 1.326 RESID 419 (S): HA 4.402 4.402 4.101 0.301 RESID 419 (S): CA 58.284 58.284 61.588 -3.304 RESID 419 (S): CB 63.179 63.179 63.096 0.083 RESID 419 (S): H 7.813 7.813 7.835 -0.022 RESID 420 (E): N 122.629 122.629 118.555 4.074 RESID 420 (E): HA 4.338 4.338 4.307 0.031 RESID 420 (E): CA 56.021 56.021 57.726 -1.705 RESID 420 (E): CB 29.569 29.569 30.021 -0.452 RESID 420 (E): H 8.456 8.456 7.558 0.898 RESID 421 (S): N 116.600 116.600 113.913 2.687 RESID 421 (S): HA 4.470 4.470 4.316 0.154 RESID 421 (S): CA 57.800 57.800 60.398 -2.599 RESID 421 (S): CB 63.180 63.180 63.463 -0.283 RESID 421 (S): H 8.321 8.321 7.810 0.511 RESID 422 (T): N 115.756 115.756 118.031 -2.275 RESID 422 (T): HA 4.331 4.331 4.482 -0.151 RESID 422 (T): CA 61.100 61.100 61.960 -0.860 RESID 422 (T): CB 69.000 69.000 69.253 -0.253 RESID 422 (T): H 8.144 8.144 7.902 0.242 RESID 423 (A): N 126.280 126.280 127.012 -0.732 RESID 423 (A): HA 4.369 4.369 4.666 -0.297 RESID 423 (A): CA 52.060 52.060 51.521 0.539 RESID 423 (A): CB 18.600 18.600 20.535 -1.935 RESID 423 (A): H 8.233 8.233 8.006 0.227 RESID 424 (T): N 113.047 113.047 111.603 1.444 RESID 424 (T): HA 4.316 4.316 4.484 -0.168 RESID 424 (T): CA 60.990 60.990 62.234 -1.244 RESID 424 (T): CB 69.200 69.200 68.075 1.125 RESID 424 (T): H 8.061 8.061 8.272 -0.211 RESID 425 (S): N 119.479 119.479 120.647 -1.168 RESID 425 (S): HA 4.755 4.755 4.752 0.003 RESID 425 (S): CA 55.720 55.720 56.852 -1.132 RESID 425 (S): CB 62.800 62.800 63.472 -0.672 RESID 425 (S): H 8.215 8.215 8.370 -0.155 RESID 426 (P): HA 4.461 4.461 4.515 -0.054 RESID 426 (P): CA 62.851 62.851 63.072 -0.221 RESID 426 (P): CB 31.308 31.308 32.325 -1.017 N HA C CA CB H RESID 336 (Y): 2.898 -0.156 ----- 0.232 -0.166 0.061 RESID 337 (S): -1.462 -0.187 ----- -1.058 -0.367 0.704 RESID 338 (S): 0.345 0.126 ----- -0.967 0.155 -0.186 RESID 339 (L): 1.078 0.040 ----- -0.679 -0.351 0.296 RESID 340 (P): ----- 0.078 ----- -0.661 -3.712 ----- RESID 341 (P): ----- -0.216 ----- -0.358 -0.421 ----- RESID 342 (A): -4.264 0.097 ----- -0.685 -0.376 0.354 RESID 343 (K): -1.359 0.297 ----- -3.051 -1.008 -0.489 RESID 344 (R): 0.571 -0.373 ----- 0.364 -0.766 -0.174 RESID 345 (E): -1.495 -0.211 ----- -0.627 -0.793 0.454 RESID 346 (E): -0.264 -0.192 ----- -0.330 -0.201 -1.003 RESID 347 (V): 0.488 -0.245 ----- -0.414 -0.463 -0.714 RESID 348 (E): -1.336 -0.627 ----- 0.191 -0.954 0.502 RESID 349 (K): -0.753 -0.114 ----- -0.585 -0.808 0.041 RESID 350 (L): 3.178 -0.184 ----- -0.629 -0.902 -0.117 RESID 351 (L): -2.089 0.022 ----- -0.346 0.010 0.753 RESID 352 (N): 3.458 -0.116 ----- -0.094 0.160 0.680 RESID 353 (G): -1.675 ----- ----- 0.410 ----- 0.298 RESID 354 (S): -1.539 0.278 ----- -0.070 -0.441 0.159 RESID 355 (A): 0.121 0.256 ----- -0.855 -0.829 0.083 RESID 356 (G): 0.048 ----- ----- -0.442 ----- -0.287 RESID 357 (D): 2.293 0.123 ----- 0.805 -0.301 0.584 RESID 358 (T): -1.008 0.074 ----- -1.478 -0.918 -0.554 RESID 359 (W): -0.604 -0.253 ----- 0.354 -0.534 -0.178 RESID 360 (R): 1.051 -0.240 ----- -0.199 -0.709 -0.355 RESID 361 (H): 2.222 0.151 ----- -2.081 -0.432 -0.269 RESID 362 (L): 0.485 -0.150 ----- -0.542 -0.907 0.518 RESID 363 (A): -1.676 -0.142 ----- -0.530 -0.020 -0.132 RESID 364 (G): -2.273 ----- ----- -0.709 ----- -0.183 RESID 365 (E): 1.924 -0.018 ----- -0.075 -0.228 -0.115 RESID 366 (L): -0.595 0.080 ----- -0.826 -1.631 -0.074 RESID 367 (G): 0.066 ----- ----- -0.236 ----- 0.242 RESID 368 (Y): -1.330 0.248 ----- -0.246 -1.120 0.070 RESID 369 (Q): -0.034 0.202 ----- -1.613 -1.544 1.381 RESID 370 (P): ----- -0.299 ----- 0.814 -0.547 ----- RESID 371 (E): -0.887 -0.006 ----- -0.911 -1.036 0.549 RESID 372 (H): 1.394 0.162 ----- -1.864 1.646 -0.387 RESID 373 (I): -0.417 -0.370 ----- -0.359 -0.511 0.206 RESID 374 (D): -2.527 -0.037 ----- -0.993 -0.043 -0.012 RESID 375 (S): 0.358 0.011 ----- 0.060 -1.080 -0.112 RESID 376 (F): 1.272 0.010 ----- -0.692 -1.194 0.010 RESID 377 (T): -3.272 -0.459 ----- -0.820 0.244 -0.991 RESID 378 (H): -3.644 -0.136 ----- -0.895 -1.641 -0.568 RESID 379 (E): -1.103 -0.330 ----- -0.757 -2.193 -0.446 RESID 380 (A): -2.765 -0.271 ----- 0.520 -1.361 0.177 RESID 381 (C): -2.444 -0.178 ----- -1.239 -1.463 -0.075 RESID 382 (P): ----- -0.658 ----- 0.459 -0.729 ----- RESID 383 (V): -4.427 -0.198 ----- 0.118 -0.969 0.335 RESID 384 (R): 0.863 -0.324 ----- -0.628 -0.380 -0.285 RESID 385 (A): -0.625 -0.018 ----- -0.886 -0.727 0.003 RESID 386 (L): 1.260 -0.737 ----- -0.939 -1.012 -0.026 RESID 387 (L): -1.005 0.176 ----- -0.506 -1.163 0.437 RESID 388 (A): -1.380 0.081 ----- -1.074 -0.775 0.064 RESID 389 (S): -2.617 0.045 ----- -1.127 -0.827 -0.861 RESID 390 (W): 0.421 -0.253 ----- -0.072 -1.957 0.335 RESID 391 (A): -4.306 -0.561 ----- -1.063 0.429 0.263 RESID 392 (T): -6.735 -0.002 ----- -1.864 -0.093 -0.399 RESID 393 (Q): 2.037 -0.308 ----- 0.553 -2.291 0.181 RESID 394 (D): -0.305 -0.143 ----- -0.302 -0.680 -0.031 RESID 395 (S): -5.361 0.076 ----- -2.592 -0.746 -0.432 RESID 396 (A): 2.637 1.944 ----- 0.918 -1.483 -0.174 RESID 397 (T): 3.019 0.411 ----- -3.008 -0.179 0.206 RESID 398 (L): -4.022 0.195 ----- -0.430 -0.885 -0.240 RESID 399 (D): -2.515 -0.002 ----- -0.705 -0.907 0.478 RESID 400 (A): 1.316 -0.059 ----- -0.519 -0.943 0.474 RESID 401 (L): 1.251 -0.074 ----- -0.624 -1.618 -0.213 RESID 402 (L): -1.061 -0.016 ----- -0.660 -1.634 0.056 RESID 403 (A): -1.034 0.054 ----- -0.539 -0.815 0.504 RESID 404 (A): 0.147 -0.207 ----- 0.201 -0.496 -0.059 RESID 405 (L): -2.454 0.056 ----- -1.460 -0.638 -0.230 RESID 406 (R): 0.429 -0.217 ----- 0.291 -0.397 -0.145 RESID 407 (R): 0.948 -0.091 ----- 1.474 0.350 0.354 RESID 408 (I): -2.376 0.113 ----- -0.042 -1.150 -0.065 RESID 409 (Q): -2.751 0.010 ----- -1.040 -1.476 0.087 RESID 410 (R): -0.141 0.280 ----- -2.987 -3.541 -0.017 RESID 411 (A): 0.107 -0.057 ----- -1.093 -0.926 -0.371 RESID 412 (D): -1.336 -0.035 ----- -1.165 -1.602 0.253 RESID 413 (L): -0.933 -0.087 ----- -0.499 -0.957 -0.183 RESID 414 (V): -2.120 -0.020 ----- -1.682 -0.212 -1.123 RESID 415 (E): -0.990 0.011 ----- -1.115 -0.900 0.094 RESID 416 (S): -2.099 0.016 ----- -0.439 -0.533 0.078 RESID 417 (L): -1.135 -0.025 ----- -1.202 0.317 0.016 RESID 418 (C): -2.875 0.487 ----- -3.737 0.521 -1.123 RESID 419 (S): 1.326 0.301 ----- -3.304 0.083 -0.022 RESID 420 (E): 4.074 0.031 ----- -1.705 -0.452 0.898 RESID 421 (S): 2.687 0.154 ----- -2.599 -0.283 0.511 RESID 422 (T): -2.275 -0.151 ----- -0.860 -0.253 0.242 RESID 423 (A): -0.732 -0.297 ----- 0.539 -1.935 0.227 RESID 424 (T): 1.444 -0.168 ----- -1.244 1.125 -0.211 RESID 425 (S): -1.168 0.003 ----- -1.132 -0.672 -0.155 RESID 426 (P): ----- -0.054 ----- -0.221 -1.017 ----- DATA CS_STAT_INFO N RMS: 2.149 ppm Count: 87 Average Difference: 0.630 +/- 2.066 ppm DATA CS_STAT_INFO HA RMS: 0.317 ppm Count: 96 Average Difference: 0.018 +/- 0.318 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.181 ppm Count: 92 Average Difference: 0.707 +/- 0.952 ppm DATA CS_STAT_INFO CB RMS: 1.139 ppm Count: 88 Average Difference: 0.777 +/- 0.838 ppm DATA CS_STAT_INFO HN RMS: 0.433 ppm Count: 87 Average Difference: -0.003 +/- 0.435 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 335 (L): N 120.860 120.860 121.535 -0.675 RESID 335 (L): HA 4.203 4.203 4.440 -0.237 RESID 335 (L): CA 54.890 54.890 55.068 -0.178 RESID 335 (L): CB 40.860 40.860 42.654 -1.794 RESID 335 (L): H 8.289 8.289 7.925 0.364 RESID 336 (Y): N 127.150 127.150 124.253 2.897 RESID 336 (Y): HA 4.042 4.042 4.192 -0.150 RESID 336 (Y): CA 61.360 61.360 60.630 0.730 RESID 336 (Y): CB 38.768 38.768 38.692 0.076 RESID 336 (Y): H 9.027 9.027 9.095 -0.068 RESID 337 (S): N 111.560 111.560 113.118 -1.558 RESID 337 (S): HA 3.926 3.926 4.064 -0.138 RESID 337 (S): CA 59.251 59.251 60.195 -0.944 RESID 337 (S): CB 62.235 62.235 62.671 -0.436 RESID 337 (S): H 9.318 9.318 8.533 0.785 RESID 338 (S): N 115.800 115.800 115.226 0.574 RESID 338 (S): HA 4.465 4.465 4.321 0.144 RESID 338 (S): CA 58.120 58.120 59.211 -1.091 RESID 338 (S): CB 63.663 63.663 63.509 0.154 RESID 338 (S): H 7.459 7.459 7.686 -0.227 RESID 339 (L): N 123.972 123.972 123.070 0.902 RESID 339 (L): HA 4.366 4.366 4.315 0.051 RESID 339 (L): CA 52.936 52.936 53.545 -0.609 RESID 339 (L): CB 40.889 40.889 41.376 -0.487 RESID 339 (L): H 7.520 7.520 7.193 0.327 RESID 340 (P): HA 4.723 4.723 4.671 0.052 RESID 340 (P): CA 60.800 60.800 61.317 -0.517 RESID 340 (P): CB 27.300 27.300 31.166 -3.866 RESID 341 (P): HA 3.971 3.971 4.174 -0.203 RESID 341 (P): CA 65.204 65.204 65.591 -0.387 RESID 341 (P): CB 31.100 31.100 31.501 -0.401 RESID 342 (A): N 117.460 117.460 122.090 -4.630 RESID 342 (A): HA 4.125 4.125 3.997 0.128 RESID 342 (A): CA 54.529 54.529 55.173 -0.644 RESID 342 (A): CB 17.700 17.700 18.417 -0.717 RESID 342 (A): H 8.625 8.625 8.181 0.444 RESID 343 (K): N 117.364 117.364 118.927 -1.563 RESID 343 (K): HA 4.295 4.295 3.988 0.307 RESID 343 (K): CA 56.167 56.167 59.186 -3.019 RESID 343 (K): CB 30.889 30.889 31.781 -0.892 RESID 343 (K): H 7.254 7.254 8.129 -0.875 RESID 344 (R): N 118.680 118.680 118.171 0.509 RESID 344 (R): HA 3.850 3.850 4.146 -0.296 RESID 344 (R): CA 59.660 59.660 59.343 0.317 RESID 344 (R): CB 29.300 29.300 29.983 -0.683 RESID 344 (R): H 7.410 7.410 7.673 -0.263 RESID 345 (E): N 118.035 118.035 119.741 -1.706 RESID 345 (E): HA 3.926 3.926 4.059 -0.133 RESID 345 (E): CA 58.720 58.720 59.600 -0.880 RESID 345 (E): CB 28.600 28.600 29.436 -0.835 RESID 345 (E): H 8.267 8.267 7.867 0.400 RESID 346 (E): N 119.810 119.810 120.177 -0.367 RESID 346 (E): HA 3.950 3.950 4.136 -0.186 RESID 346 (E): CA 59.000 59.000 59.395 -0.395 RESID 346 (E): CB 29.113 29.113 29.287 -0.174 RESID 346 (E): H 7.444 7.444 8.550 -1.106 RESID 347 (V): N 119.540 119.540 119.497 0.043 RESID 347 (V): HA 3.470 3.470 3.717 -0.247 RESID 347 (V): CA 66.267 66.267 66.811 -0.544 RESID 347 (V): CB 30.800 30.800 31.181 -0.381 RESID 347 (V): H 7.938 7.938 8.698 -0.760 RESID 348 (E): N 118.250 118.250 119.612 -1.362 RESID 348 (E): HA 3.513 3.513 4.136 -0.623 RESID 348 (E): CA 59.609 59.609 59.776 -0.167 RESID 348 (E): CB 28.620 28.620 29.612 -0.992 RESID 348 (E): H 8.094 8.094 7.642 0.452 RESID 349 (K): N 118.860 118.860 119.685 -0.825 RESID 349 (K): HA 3.948 3.948 4.092 -0.144 RESID 349 (K): CA 59.000 59.000 59.334 -0.334 RESID 349 (K): CB 31.809 31.809 32.688 -0.879 RESID 349 (K): H 8.319 8.319 8.271 0.048 RESID 350 (L): N 120.820 120.820 119.237 1.583 RESID 350 (L): HA 4.050 4.050 4.117 -0.067 RESID 350 (L): CA 56.954 56.954 57.998 -1.044 RESID 350 (L): CB 41.300 41.300 41.898 -0.598 RESID 350 (L): H 8.020 8.020 8.314 -0.294 RESID 351 (L): N 117.800 117.800 119.060 -1.260 RESID 351 (L): HA 4.020 4.020 3.949 0.071 RESID 351 (L): CA 56.700 56.700 57.270 -0.570 RESID 351 (L): CB 41.470 41.470 41.583 -0.112 RESID 351 (L): H 8.205 8.205 7.614 0.591 RESID 352 (N): N 118.847 118.847 115.429 3.418 RESID 352 (N): HA 4.487 4.487 4.536 -0.049 RESID 352 (N): CA 54.980 54.980 55.187 -0.207 RESID 352 (N): CB 38.660 38.660 38.712 -0.052 RESID 352 (N): H 8.613 8.613 7.876 0.737 RESID 353 (G): N 104.836 104.836 106.157 -1.321 RESID 353 (G): CA 45.100 45.100 45.523 -0.423 RESID 353 (G): H 7.803 7.803 7.833 -0.030 RESID 354 (S): N 115.370 115.370 119.165 -3.795 RESID 354 (S): HA 4.530 4.530 4.241 0.289 RESID 354 (S): CA 58.317 58.317 58.532 -0.215 RESID 354 (S): CB 63.678 63.678 62.474 1.204 RESID 354 (S): H 7.567 7.567 7.820 -0.253 RESID 355 (A): N 124.206 124.206 121.518 2.688 RESID 355 (A): HA 4.455 4.455 4.153 0.302 RESID 355 (A): CA 51.960 51.960 51.977 -0.017 RESID 355 (A): CB 18.545 18.545 18.499 0.046 RESID 355 (A): H 8.334 8.334 7.626 0.708 RESID 356 (G): N 108.886 108.886 107.659 1.227 RESID 356 (G): CA 46.340 46.340 46.151 0.189 RESID 356 (G): H 8.613 8.613 8.931 -0.318 RESID 357 (D): N 119.161 119.161 116.685 2.476 RESID 357 (D): HA 4.490 4.490 4.274 0.216 RESID 357 (D): CA 53.700 53.700 53.676 0.024 RESID 357 (D): CB 39.418 39.418 40.787 -1.369 RESID 357 (D): H 8.534 8.534 8.025 0.509 RESID 358 (T): N 116.000 116.000 117.236 -1.236 RESID 358 (T): HA 3.855 3.855 3.856 -0.001 RESID 358 (T): CA 66.123 66.123 67.709 -1.586 RESID 358 (T): CB 67.860 67.860 68.892 -1.032 RESID 358 (T): H 7.864 7.864 7.647 0.217 RESID 359 (W): N 118.670 118.670 119.643 -0.973 RESID 359 (W): HA 3.930 3.930 4.237 -0.307 RESID 359 (W): CA 59.500 59.500 59.244 0.256 RESID 359 (W): CB 26.859 26.859 27.608 -0.749 RESID 359 (W): H 8.287 8.287 8.274 0.013 RESID 360 (R): N 122.263 122.263 119.719 2.544 RESID 360 (R): HA 2.995 2.995 3.386 -0.391 RESID 360 (R): CA 58.797 58.797 59.331 -0.534 RESID 360 (R): CB 28.650 28.650 29.367 -0.717 RESID 360 (R): H 6.341 6.341 6.746 -0.405 RESID 361 (H): N 120.604 120.604 118.254 2.350 RESID 361 (H): HA 4.379 4.379 4.281 0.098 RESID 361 (H): CA 57.124 57.124 58.911 -1.787 RESID 361 (H): CB 29.551 29.551 30.078 -0.527 RESID 361 (H): H 7.370 7.370 7.587 -0.217 RESID 362 (L): N 120.734 120.734 120.375 0.359 RESID 362 (L): HA 3.750 3.750 3.845 -0.095 RESID 362 (L): CA 57.153 57.153 57.881 -0.728 RESID 362 (L): CB 40.886 40.886 41.655 -0.769 RESID 362 (L): H 8.365 8.365 7.969 0.396 RESID 363 (A): N 118.919 118.919 120.783 -1.864 RESID 363 (A): HA 3.824 3.824 3.869 -0.045 RESID 363 (A): CA 54.910 54.910 55.477 -0.567 RESID 363 (A): CB 18.000 18.000 17.952 0.048 RESID 363 (A): H 8.384 8.384 8.490 -0.106 RESID 364 (G): N 103.970 103.970 106.110 -2.140 RESID 364 (G): CA 46.452 46.452 47.095 -0.643 RESID 364 (G): H 7.679 7.679 7.746 -0.067 RESID 365 (E): N 122.387 122.387 119.923 2.464 RESID 365 (E): HA 4.250 4.250 4.267 -0.017 RESID 365 (E): CA 57.100 57.100 57.486 -0.386 RESID 365 (E): CB 29.043 29.043 29.334 -0.291 RESID 365 (E): H 7.724 7.724 7.697 0.027 RESID 366 (L): N 117.748 117.748 117.544 0.204 RESID 366 (L): HA 4.329 4.329 4.332 -0.003 RESID 366 (L): CA 53.898 53.898 54.880 -0.982 RESID 366 (L): CB 40.569 40.569 41.997 -1.428 RESID 366 (L): H 7.813 7.813 8.159 -0.346 RESID 367 (G): N 105.744 105.744 105.592 0.152 RESID 367 (G): CA 44.900 44.900 45.239 -0.339 RESID 367 (G): H 7.636 7.636 7.369 0.267 RESID 368 (Y): N 119.550 119.550 120.777 -1.227 RESID 368 (Y): HA 4.450 4.450 4.357 0.093 RESID 368 (Y): CA 58.960 58.960 59.653 -0.693 RESID 368 (Y): CB 37.990 37.990 39.090 -1.100 RESID 368 (Y): H 7.958 7.958 8.160 -0.202 RESID 369 (Q): N 123.108 123.108 124.249 -1.141 RESID 369 (Q): HA 4.600 4.600 4.390 0.210 RESID 369 (Q): CA 53.400 53.400 54.544 -1.144 RESID 369 (Q): CB 27.110 27.110 28.041 -0.931 RESID 369 (Q): H 9.767 9.767 8.908 0.859 RESID 370 (P): HA 4.057 4.057 4.282 -0.225 RESID 370 (P): CA 66.262 66.262 65.572 0.690 RESID 370 (P): CB 31.384 31.384 31.996 -0.612 RESID 371 (E): N 116.204 116.204 117.726 -1.522 RESID 371 (E): HA 4.111 4.111 4.041 0.070 RESID 371 (E): CA 58.661 58.661 59.159 -0.498 RESID 371 (E): CB 27.741 27.741 28.213 -0.472 RESID 371 (E): H 9.493 9.493 9.039 0.454 RESID 372 (H): N 120.310 120.310 119.595 0.715 RESID 372 (H): HA 4.425 4.425 4.144 0.281 RESID 372 (H): CA 57.070 57.070 58.263 -1.193 RESID 372 (H): CB 31.818 31.818 30.040 1.778 RESID 372 (H): H 7.424 7.424 7.555 -0.131 RESID 373 (I): N 120.390 120.390 120.620 -0.230 RESID 373 (I): HA 3.708 3.708 4.035 -0.327 RESID 373 (I): CA 65.480 65.480 65.889 -0.409 RESID 373 (I): CB 37.329 37.329 37.772 -0.443 RESID 373 (I): H 7.950 7.950 7.725 0.225 RESID 374 (D): N 117.990 117.990 120.036 -2.046 RESID 374 (D): HA 4.508 4.508 4.357 0.151 RESID 374 (D): CA 56.504 56.504 57.450 -0.946 RESID 374 (D): CB 40.175 40.175 40.571 -0.396 RESID 374 (D): H 8.142 8.142 8.001 0.141 RESID 375 (S): N 115.373 115.373 115.337 0.036 RESID 375 (S): HA 4.207 4.207 4.163 0.044 RESID 375 (S): CA 60.962 60.962 61.189 -0.227 RESID 375 (S): CB 61.999 61.999 63.254 -1.255 RESID 375 (S): H 7.485 7.485 7.649 -0.164 RESID 376 (F): N 120.335 120.335 120.721 -0.386 RESID 376 (F): HA 4.503 4.503 4.340 0.163 RESID 376 (F): CA 58.170 58.170 59.161 -0.991 RESID 376 (F): CB 37.729 37.729 38.522 -0.793 RESID 376 (F): H 7.787 7.787 8.293 -0.506 RESID 377 (T): N 110.175 110.175 111.949 -1.774 RESID 377 (T): HA 3.908 3.908 4.423 -0.515 RESID 377 (T): CA 64.888 64.888 65.389 -0.501 RESID 377 (T): CB 68.990 68.990 68.549 0.441 RESID 377 (T): H 7.777 7.777 8.854 -1.077 RESID 378 (H): N 116.164 116.164 117.337 -1.173 RESID 378 (H): HA 4.630 4.630 5.021 -0.391 RESID 378 (H): CA 55.189 55.189 54.375 0.814 RESID 378 (H): CB 28.700 28.700 30.419 -1.719 RESID 378 (H): H 7.473 7.473 7.640 -0.167 RESID 379 (E): N 119.465 119.465 122.427 -2.962 RESID 379 (E): HA 4.194 4.194 4.487 -0.293 RESID 379 (E): CA 54.632 54.632 55.515 -0.883 RESID 379 (E): CB 29.247 29.247 30.919 -1.671 RESID 379 (E): H 7.229 7.229 7.563 -0.334 RESID 380 (A): N 123.121 123.121 126.616 -3.495 RESID 380 (A): HA 3.983 3.983 4.361 -0.378 RESID 380 (A): CA 54.134 54.134 53.161 0.973 RESID 380 (A): CB 17.480 17.480 19.128 -1.648 RESID 380 (A): H 8.624 8.624 8.352 0.272 RESID 381 (C): N 114.618 114.618 117.843 -3.225 RESID 381 (C): HA 4.650 4.650 4.834 -0.184 RESID 381 (C): CA 54.700 54.700 56.115 -1.415 RESID 381 (C): CB 26.580 26.580 28.665 -2.085 RESID 381 (C): H 7.962 7.962 7.879 0.083 RESID 382 (P): HA 3.530 3.530 3.981 -0.451 RESID 382 (P): CA 65.150 65.150 65.350 -0.200 RESID 382 (P): CB 30.400 30.400 31.151 -0.751 RESID 383 (V): N 114.288 114.288 119.275 -4.987 RESID 383 (V): HA 3.250 3.250 3.337 -0.087 RESID 383 (V): CA 65.300 65.300 66.362 -1.062 RESID 383 (V): CB 30.489 30.489 31.129 -0.640 RESID 383 (V): H 7.935 7.935 7.713 0.222 RESID 384 (R): N 120.700 120.700 120.177 0.523 RESID 384 (R): HA 3.782 3.782 4.338 -0.556 RESID 384 (R): CA 58.700 58.700 59.438 -0.738 RESID 384 (R): CB 29.545 29.545 30.005 -0.460 RESID 384 (R): H 7.253 7.253 8.273 -1.020 RESID 385 (A): N 121.849 121.849 122.557 -0.708 RESID 385 (A): HA 4.010 4.010 4.044 -0.034 RESID 385 (A): CA 54.015 54.015 55.102 -1.087 RESID 385 (A): CB 17.600 17.600 18.424 -0.824 RESID 385 (A): H 7.371 7.371 7.674 -0.303 RESID 386 (L): N 120.978 120.978 120.212 0.766 RESID 386 (L): HA 2.817 2.817 3.681 -0.864 RESID 386 (L): CA 56.800 56.800 57.689 -0.889 RESID 386 (L): CB 40.600 40.600 41.632 -1.032 RESID 386 (L): H 7.999 7.999 7.986 0.013 RESID 387 (L): N 117.377 117.377 118.844 -1.467 RESID 387 (L): HA 4.040 4.040 3.919 0.121 RESID 387 (L): CA 57.390 57.390 58.364 -0.974 RESID 387 (L): CB 40.200 40.200 41.670 -1.470 RESID 387 (L): H 7.973 7.973 7.963 0.010 RESID 388 (A): N 120.700 120.700 121.774 -1.074 RESID 388 (A): HA 4.110 4.110 4.028 0.082 RESID 388 (A): CA 54.162 54.162 55.342 -1.180 RESID 388 (A): CB 17.437 17.437 18.150 -0.713 RESID 388 (A): H 8.086 8.086 8.217 -0.131 RESID 389 (S): N 111.963 111.963 114.758 -2.795 RESID 389 (S): HA 4.386 4.386 4.292 0.094 RESID 389 (S): CA 59.878 59.878 61.036 -1.158 RESID 389 (S): CB 62.639 62.639 63.343 -0.704 RESID 389 (S): H 7.446 7.446 8.212 -0.766 RESID 390 (W): N 125.600 125.600 124.368 1.232 RESID 390 (W): HA 4.319 4.319 4.516 -0.197 RESID 390 (W): CA 60.946 60.946 61.300 -0.353 RESID 390 (W): CB 27.482 27.482 29.522 -2.040 RESID 390 (W): H 9.032 9.032 8.547 0.485 RESID 391 (A): N 114.481 114.481 119.233 -4.752 RESID 391 (A): HA 3.583 3.583 4.112 -0.529 RESID 391 (A): CA 52.859 52.859 54.084 -1.226 RESID 391 (A): CB 18.590 18.590 18.193 0.397 RESID 391 (A): H 8.312 8.312 8.025 0.287 RESID 392 (T): N 106.369 106.369 112.303 -5.934 RESID 392 (T): HA 4.196 4.196 4.202 -0.006 RESID 392 (T): CA 62.128 62.128 63.892 -1.764 RESID 392 (T): CB 69.100 69.100 69.062 0.037 RESID 392 (T): H 7.238 7.238 7.647 -0.409 RESID 393 (Q): N 121.193 121.193 119.395 1.798 RESID 393 (Q): HA 4.295 4.295 4.603 -0.308 RESID 393 (Q): CA 54.971 54.971 54.394 0.577 RESID 393 (Q): CB 29.130 29.130 31.170 -2.040 RESID 393 (Q): H 7.701 7.701 7.434 0.267 RESID 394 (D): N 121.430 121.430 122.529 -1.099 RESID 394 (D): HA 4.260 4.260 4.377 -0.117 RESID 394 (D): CA 55.700 55.700 56.050 -0.350 RESID 394 (D): CB 39.700 39.700 40.317 -0.617 RESID 394 (D): H 8.623 8.623 8.727 -0.104 RESID 395 (S): N 108.500 108.500 113.975 -5.475 RESID 395 (S): HA 4.293 4.293 4.243 0.050 RESID 395 (S): CA 56.340 56.340 58.899 -2.559 RESID 395 (S): CB 62.319 62.319 63.135 -0.816 RESID 395 (S): H 7.437 7.437 7.880 -0.443 RESID 396 (A): N 127.500 127.500 124.877 2.623 RESID 396 (A): HA 3.974 3.974 2.434 1.540 RESID 396 (A): CA 51.617 51.617 50.717 0.900 RESID 396 (A): CB 15.670 15.670 16.875 -1.205 RESID 396 (A): H 7.077 7.077 7.261 -0.184 RESID 397 (T): N 115.344 115.344 112.961 2.383 RESID 397 (T): HA 4.760 4.760 4.774 -0.014 RESID 397 (T): CA 58.900 58.900 60.453 -1.552 RESID 397 (T): CB 70.600 70.600 71.804 -1.204 RESID 397 (T): H 7.802 7.802 7.907 -0.105 RESID 398 (L): N 122.107 122.107 126.269 -4.162 RESID 398 (L): HA 4.402 4.402 4.141 0.261 RESID 398 (L): CA 57.949 57.949 58.801 -0.852 RESID 398 (L): CB 40.435 40.435 41.237 -0.802 RESID 398 (L): H 8.686 8.686 9.205 -0.519 RESID 399 (D): N 116.774 116.774 119.383 -2.609 RESID 399 (D): HA 4.340 4.340 4.331 0.009 RESID 399 (D): CA 57.209 57.209 57.868 -0.659 RESID 399 (D): CB 39.800 39.800 40.453 -0.653 RESID 399 (D): H 8.592 8.592 8.513 0.079 RESID 400 (A): N 123.457 123.457 122.003 1.454 RESID 400 (A): HA 4.265 4.265 4.349 -0.084 RESID 400 (A): CA 54.429 54.429 54.844 -0.415 RESID 400 (A): CB 17.800 17.800 18.821 -1.021 RESID 400 (A): H 8.285 8.285 8.065 0.220 RESID 401 (L): N 121.963 121.963 120.899 1.064 RESID 401 (L): HA 3.774 3.774 3.879 -0.105 RESID 401 (L): CA 57.306 57.306 58.059 -0.753 RESID 401 (L): CB 40.560 40.560 42.221 -1.661 RESID 401 (L): H 7.952 7.952 8.366 -0.414 RESID 402 (L): N 117.440 117.440 117.908 -0.468 RESID 402 (L): HA 3.837 3.837 3.870 -0.033 RESID 402 (L): CA 57.400 57.400 57.926 -0.526 RESID 402 (L): CB 39.700 39.700 41.324 -1.624 RESID 402 (L): H 8.633 8.633 8.747 -0.114 RESID 403 (A): N 119.971 119.971 121.503 -1.532 RESID 403 (A): HA 3.993 3.993 3.937 0.056 RESID 403 (A): CA 54.500 54.500 55.083 -0.583 RESID 403 (A): CB 17.200 17.200 17.926 -0.726 RESID 403 (A): H 8.132 8.132 7.582 0.550 RESID 404 (A): N 121.297 121.297 121.630 -0.333 RESID 404 (A): HA 3.815 3.815 3.960 -0.145 RESID 404 (A): CA 54.800 54.800 54.776 0.024 RESID 404 (A): CB 18.100 18.100 18.465 -0.364 RESID 404 (A): H 7.610 7.610 7.832 -0.222 RESID 405 (L): N 116.480 116.480 118.798 -2.318 RESID 405 (L): HA 3.853 3.853 3.818 0.035 RESID 405 (L): CA 56.591 56.591 58.010 -1.419 RESID 405 (L): CB 41.000 41.000 41.679 -0.679 RESID 405 (L): H 8.009 8.009 8.434 -0.425 RESID 406 (R): N 118.300 118.300 119.162 -0.862 RESID 406 (R): HA 3.804 3.804 4.051 -0.247 RESID 406 (R): CA 59.650 59.650 58.740 0.910 RESID 406 (R): CB 29.300 29.300 29.697 -0.397 RESID 406 (R): H 7.983 7.983 8.164 -0.181 RESID 407 (R): N 120.307 120.307 119.340 0.967 RESID 407 (R): HA 4.085 4.085 4.136 -0.051 RESID 407 (R): CA 59.552 59.552 58.255 1.297 RESID 407 (R): CB 29.700 29.700 29.766 -0.066 RESID 407 (R): H 7.916 7.916 7.808 0.108 RESID 408 (I): N 110.637 110.637 112.694 -2.057 RESID 408 (I): HA 4.530 4.530 4.454 0.076 RESID 408 (I): CA 60.500 60.500 60.331 0.169 RESID 408 (I): CB 36.148 36.148 37.333 -1.185 RESID 408 (I): H 7.274 7.274 7.246 0.028 RESID 409 (Q): N 113.647 113.647 116.758 -3.111 RESID 409 (Q): HA 3.962 3.962 3.962 0.000 RESID 409 (Q): CA 56.289 56.289 57.275 -0.986 RESID 409 (Q): CB 24.550 24.550 25.996 -1.446 RESID 409 (Q): H 7.714 7.714 7.681 0.033 RESID 410 (R): N 117.152 117.152 117.532 -0.380 RESID 410 (R): HA 5.039 5.039 4.619 0.420 RESID 410 (R): CA 50.920 50.920 53.972 -3.052 RESID 410 (R): CB 26.600 26.600 30.273 -3.673 RESID 410 (R): H 8.029 8.029 7.998 0.031 RESID 411 (A): N 123.065 123.065 122.661 0.404 RESID 411 (A): HA 3.854 3.854 3.893 -0.039 RESID 411 (A): CA 54.287 54.287 55.294 -1.007 RESID 411 (A): CB 17.691 17.691 18.704 -1.013 RESID 411 (A): H 8.121 8.121 8.404 -0.283 RESID 412 (D): N 116.575 116.575 117.130 -0.555 RESID 412 (D): HA 4.251 4.251 4.257 -0.006 RESID 412 (D): CA 55.566 55.566 56.781 -1.215 RESID 412 (D): CB 38.000 38.000 39.596 -1.596 RESID 412 (D): H 8.916 8.916 8.561 0.355 RESID 413 (L): N 120.881 120.881 121.084 -0.203 RESID 413 (L): HA 4.134 4.134 3.996 0.138 RESID 413 (L): CA 56.251 56.251 57.103 -0.852 RESID 413 (L): CB 41.190 41.190 42.157 -0.967 RESID 413 (L): H 7.497 7.497 7.705 -0.208 RESID 414 (V): N 117.403 117.403 118.913 -1.510 RESID 414 (V): HA 3.475 3.475 3.483 -0.008 RESID 414 (V): CA 65.682 65.682 67.260 -1.578 RESID 414 (V): CB 31.000 31.000 31.234 -0.234 RESID 414 (V): H 7.158 7.158 8.305 -1.147 RESID 415 (E): N 118.645 118.645 119.708 -1.063 RESID 415 (E): HA 3.957 3.957 3.942 0.015 RESID 415 (E): CA 58.698 58.698 59.780 -1.082 RESID 415 (E): CB 28.535 28.535 29.410 -0.875 RESID 415 (E): H 8.023 8.023 7.882 0.141 RESID 416 (S): N 113.570 113.570 115.170 -1.600 RESID 416 (S): HA 4.230 4.230 4.183 0.047 RESID 416 (S): CA 60.774 60.774 61.472 -0.698 RESID 416 (S): CB 62.641 62.641 63.361 -0.720 RESID 416 (S): H 7.668 7.668 7.708 -0.040 RESID 417 (L): N 120.278 120.278 120.225 0.053 RESID 417 (L): HA 4.220 4.220 4.318 -0.098 RESID 417 (L): CA 55.974 55.974 56.874 -0.900 RESID 417 (L): CB 42.477 42.477 42.378 0.099 RESID 417 (L): H 7.727 7.727 7.755 -0.028 RESID 418 (C): N 116.200 116.200 119.892 -3.692 RESID 418 (C): HA 4.490 4.490 4.006 0.484 RESID 418 (C): CA 59.010 59.010 62.776 -3.766 RESID 418 (C): CB 27.300 27.300 26.860 0.440 RESID 418 (C): H 7.855 7.855 8.850 -0.995 RESID 419 (S): N 116.680 116.680 115.918 0.762 RESID 419 (S): HA 4.402 4.402 4.056 0.346 RESID 419 (S): CA 58.284 58.284 61.942 -3.658 RESID 419 (S): CB 63.179 63.179 62.940 0.239 RESID 419 (S): H 7.813 7.813 7.990 -0.177 RESID 420 (E): N 122.629 122.629 119.256 3.373 RESID 420 (E): HA 4.338 4.338 4.326 0.012 RESID 420 (E): CA 56.021 56.021 57.386 -1.365 RESID 420 (E): CB 29.569 29.569 29.888 -0.319 RESID 420 (E): H 8.456 8.456 7.603 0.853 RESID 421 (S): N 116.600 116.600 113.601 2.999 RESID 421 (S): HA 4.470 4.470 4.346 0.124 RESID 421 (S): CA 57.800 57.800 60.378 -2.578 RESID 421 (S): CB 63.180 63.180 63.734 -0.554 RESID 421 (S): H 8.321 8.321 7.743 0.578 RESID 422 (T): N 115.756 115.756 118.075 -2.319 RESID 422 (T): HA 4.331 4.331 4.471 -0.140 RESID 422 (T): CA 61.100 61.100 61.831 -0.732 RESID 422 (T): CB 69.000 69.000 69.402 -0.402 RESID 422 (T): H 8.144 8.144 7.857 0.287 RESID 423 (A): N 126.280 126.280 128.000 -1.720 RESID 423 (A): HA 4.369 4.369 4.404 -0.035 RESID 423 (A): CA 52.060 52.060 52.368 -0.308 RESID 423 (A): CB 18.600 18.600 19.799 -1.199 RESID 423 (A): H 8.233 8.233 8.242 -0.009 RESID 424 (T): N 113.047 113.047 111.697 1.350 RESID 424 (T): HA 4.316 4.316 4.299 0.017 RESID 424 (T): CA 60.990 60.990 62.268 -1.278 RESID 424 (T): CB 69.200 69.200 69.472 -0.272 RESID 424 (T): H 8.061 8.061 8.185 -0.124 RESID 425 (S): N 119.479 119.479 119.112 0.367 RESID 425 (S): HA 4.755 4.755 4.609 0.146 RESID 425 (S): CA 55.720 55.720 57.207 -1.487 RESID 425 (S): CB 62.800 62.800 64.012 -1.212 RESID 425 (S): H 8.215 8.215 8.010 0.205 RESID 426 (P): HA 4.461 4.461 4.480 -0.019 RESID 426 (P): CA 62.851 62.851 64.024 -1.173 RESID 426 (P): CB 31.308 31.308 32.144 -0.836 N HA C CA CB H RESID 336 (Y): 2.897 -0.150 ----- 0.730 0.076 -0.068 RESID 337 (S): -1.558 -0.138 ----- -0.944 -0.436 0.785 RESID 338 (S): 0.574 0.144 ----- -1.091 0.154 -0.227 RESID 339 (L): 0.902 0.051 ----- -0.609 -0.487 0.327 RESID 340 (P): ----- 0.052 ----- -0.517 -3.866 ----- RESID 341 (P): ----- -0.203 ----- -0.387 -0.401 ----- RESID 342 (A): -4.630 0.128 ----- -0.644 -0.717 0.444 RESID 343 (K): -1.563 0.307 ----- -3.019 -0.892 -0.875 RESID 344 (R): 0.509 -0.296 ----- 0.317 -0.683 -0.263 RESID 345 (E): -1.706 -0.133 ----- -0.880 -0.835 0.400 RESID 346 (E): -0.367 -0.186 ----- -0.395 -0.174 -1.106 RESID 347 (V): 0.043 -0.247 ----- -0.544 -0.381 -0.760 RESID 348 (E): -1.362 -0.623 ----- -0.167 -0.992 0.452 RESID 349 (K): -0.825 -0.144 ----- -0.334 -0.879 0.048 RESID 350 (L): 1.583 -0.067 ----- -1.044 -0.598 -0.294 RESID 351 (L): -1.260 0.071 ----- -0.570 -0.112 0.591 RESID 352 (N): 3.418 -0.049 ----- -0.207 -0.052 0.737 RESID 353 (G): -1.321 ----- ----- -0.423 ----- -0.030 RESID 354 (S): -3.795 0.289 ----- -0.215 1.204 -0.253 RESID 355 (A): 2.688 0.302 ----- -0.017 0.046 0.708 RESID 356 (G): 1.227 ----- ----- 0.189 ----- -0.318 RESID 357 (D): 2.476 0.216 ----- 0.024 -1.369 0.509 RESID 358 (T): -1.236 -0.001 ----- -1.586 -1.032 0.217 RESID 359 (W): -0.973 -0.307 ----- 0.256 -0.749 0.013 RESID 360 (R): 2.544 -0.391 ----- -0.534 -0.717 -0.405 RESID 361 (H): 2.350 0.098 ----- -1.787 -0.527 -0.217 RESID 362 (L): 0.359 -0.095 ----- -0.728 -0.769 0.396 RESID 363 (A): -1.864 -0.045 ----- -0.567 0.048 -0.106 RESID 364 (G): -2.140 ----- ----- -0.643 ----- -0.067 RESID 365 (E): 2.464 -0.017 ----- -0.386 -0.291 0.027 RESID 366 (L): 0.204 -0.003 ----- -0.982 -1.428 -0.346 RESID 367 (G): 0.152 ----- ----- -0.339 ----- 0.267 RESID 368 (Y): -1.227 0.093 ----- -0.693 -1.100 -0.202 RESID 369 (Q): -1.141 0.210 ----- -1.144 -0.931 0.859 RESID 370 (P): ----- -0.225 ----- 0.690 -0.612 ----- RESID 371 (E): -1.522 0.070 ----- -0.498 -0.472 0.454 RESID 372 (H): 0.715 0.281 ----- -1.193 1.778 -0.131 RESID 373 (I): -0.230 -0.327 ----- -0.409 -0.443 0.225 RESID 374 (D): -2.046 0.151 ----- -0.946 -0.396 0.141 RESID 375 (S): 0.036 0.044 ----- -0.227 -1.255 -0.164 RESID 376 (F): -0.386 0.163 ----- -0.991 -0.793 -0.506 RESID 377 (T): -1.774 -0.515 ----- -0.501 0.441 -1.077 RESID 378 (H): -1.173 -0.391 ----- 0.814 -1.719 -0.167 RESID 379 (E): -2.962 -0.293 ----- -0.883 -1.671 -0.334 RESID 380 (A): -3.495 -0.378 ----- 0.973 -1.648 0.272 RESID 381 (C): -3.225 -0.184 ----- -1.415 -2.085 0.083 RESID 382 (P): ----- -0.451 ----- -0.200 -0.751 ----- RESID 383 (V): -4.987 -0.087 ----- -1.062 -0.640 0.222 RESID 384 (R): 0.523 -0.556 ----- -0.738 -0.460 -1.020 RESID 385 (A): -0.708 -0.034 ----- -1.087 -0.824 -0.303 RESID 386 (L): 0.766 -0.864 ----- -0.889 -1.032 0.013 RESID 387 (L): -1.467 0.121 ----- -0.974 -1.470 0.010 RESID 388 (A): -1.074 0.082 ----- -1.180 -0.713 -0.131 RESID 389 (S): -2.795 0.094 ----- -1.158 -0.704 -0.766 RESID 390 (W): 1.232 -0.197 ----- -0.353 -2.040 0.485 RESID 391 (A): -4.752 -0.529 ----- -1.226 0.397 0.287 RESID 392 (T): -5.934 -0.006 ----- -1.764 0.037 -0.409 RESID 393 (Q): 1.798 -0.308 ----- 0.577 -2.040 0.267 RESID 394 (D): -1.099 -0.117 ----- -0.350 -0.617 -0.104 RESID 395 (S): -5.475 0.050 ----- -2.559 -0.816 -0.443 RESID 396 (A): 2.623 1.540 ----- 0.900 -1.205 -0.184 RESID 397 (T): 2.383 -0.014 ----- -1.552 -1.204 -0.105 RESID 398 (L): -4.162 0.261 ----- -0.852 -0.802 -0.519 RESID 399 (D): -2.609 0.009 ----- -0.659 -0.653 0.079 RESID 400 (A): 1.454 -0.084 ----- -0.415 -1.021 0.220 RESID 401 (L): 1.064 -0.105 ----- -0.753 -1.661 -0.414 RESID 402 (L): -0.468 -0.033 ----- -0.526 -1.624 -0.114 RESID 403 (A): -1.532 0.056 ----- -0.583 -0.726 0.550 RESID 404 (A): -0.333 -0.145 ----- 0.024 -0.364 -0.222 RESID 405 (L): -2.318 0.035 ----- -1.419 -0.679 -0.425 RESID 406 (R): -0.862 -0.247 ----- 0.910 -0.397 -0.181 RESID 407 (R): 0.967 -0.051 ----- 1.297 -0.066 0.108 RESID 408 (I): -2.057 0.076 ----- 0.169 -1.185 0.028 RESID 409 (Q): -3.111 0.000 ----- -0.986 -1.446 0.033 RESID 410 (R): -0.380 0.420 ----- -3.052 -3.673 0.031 RESID 411 (A): 0.404 -0.039 ----- -1.007 -1.013 -0.283 RESID 412 (D): -0.555 -0.006 ----- -1.215 -1.596 0.355 RESID 413 (L): -0.203 0.138 ----- -0.852 -0.967 -0.208 RESID 414 (V): -1.510 -0.008 ----- -1.578 -0.234 -1.147 RESID 415 (E): -1.063 0.015 ----- -1.082 -0.875 0.141 RESID 416 (S): -1.600 0.047 ----- -0.698 -0.720 -0.040 RESID 417 (L): 0.053 -0.098 ----- -0.900 0.099 -0.028 RESID 418 (C): -3.692 0.484 ----- -3.766 0.440 -0.995 RESID 419 (S): 0.762 0.346 ----- -3.658 0.239 -0.177 RESID 420 (E): 3.373 0.012 ----- -1.365 -0.319 0.853 RESID 421 (S): 2.999 0.124 ----- -2.578 -0.554 0.578 RESID 422 (T): -2.319 -0.140 ----- -0.732 -0.402 0.287 RESID 423 (A): -1.720 -0.035 ----- -0.308 -1.199 -0.009 RESID 424 (T): 1.350 0.017 ----- -1.278 -0.272 -0.124 RESID 425 (S): 0.367 0.146 ----- -1.487 -1.212 0.205 RESID 426 (P): ----- -0.019 ----- -1.173 -0.836 ----- DATA CS_STAT_INFO N RMS: 2.170 ppm Count: 87 Average Difference: 0.643 +/- 2.085 ppm DATA CS_STAT_INFO HA RMS: 0.293 ppm Count: 96 Average Difference: 0.014 +/- 0.294 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.166 ppm Count: 92 Average Difference: 0.748 +/- 0.900 ppm DATA CS_STAT_INFO CB RMS: 1.108 ppm Count: 88 Average Difference: 0.765 +/- 0.806 ppm DATA CS_STAT_INFO HN RMS: 0.440 ppm Count: 87 Average Difference: 0.037 +/- 0.441 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 335 (L): N 120.860 120.860 121.233 -0.373 RESID 335 (L): HA 4.203 4.203 4.450 -0.247 RESID 335 (L): CA 54.890 54.890 54.158 0.732 RESID 335 (L): CB 40.860 40.860 43.549 -2.689 RESID 335 (L): H 8.289 8.289 7.790 0.499 RESID 336 (Y): N 127.150 127.150 125.068 2.082 RESID 336 (Y): HA 4.042 4.042 4.200 -0.158 RESID 336 (Y): CA 61.360 61.360 61.174 0.186 RESID 336 (Y): CB 38.768 38.768 38.920 -0.152 RESID 336 (Y): H 9.027 9.027 9.109 -0.082 RESID 337 (S): N 111.560 111.560 111.985 -0.425 RESID 337 (S): HA 3.926 3.926 4.156 -0.230 RESID 337 (S): CA 59.251 59.251 59.844 -0.593 RESID 337 (S): CB 62.235 62.235 62.682 -0.447 RESID 337 (S): H 9.318 9.318 8.534 0.784 RESID 338 (S): N 115.800 115.800 115.228 0.572 RESID 338 (S): HA 4.465 4.465 4.317 0.148 RESID 338 (S): CA 58.120 58.120 59.125 -1.005 RESID 338 (S): CB 63.663 63.663 63.505 0.158 RESID 338 (S): H 7.459 7.459 7.635 -0.176 RESID 339 (L): N 123.972 123.972 123.068 0.904 RESID 339 (L): HA 4.366 4.366 4.286 0.080 RESID 339 (L): CA 52.936 52.936 53.508 -0.572 RESID 339 (L): CB 40.889 40.889 41.224 -0.335 RESID 339 (L): H 7.520 7.520 7.164 0.356 RESID 340 (P): HA 4.723 4.723 4.647 0.076 RESID 340 (P): CA 60.800 60.800 61.395 -0.595 RESID 340 (P): CB 27.300 27.300 31.090 -3.790 RESID 341 (P): HA 3.971 3.971 4.196 -0.225 RESID 341 (P): CA 65.204 65.204 65.567 -0.363 RESID 341 (P): CB 31.100 31.100 31.512 -0.411 RESID 342 (A): N 117.460 117.460 121.488 -4.028 RESID 342 (A): HA 4.125 4.125 4.056 0.069 RESID 342 (A): CA 54.529 54.529 55.082 -0.553 RESID 342 (A): CB 17.700 17.700 17.792 -0.092 RESID 342 (A): H 8.625 8.625 8.289 0.336 RESID 343 (K): N 117.364 117.364 118.785 -1.421 RESID 343 (K): HA 4.295 4.295 4.010 0.285 RESID 343 (K): CA 56.167 56.167 59.283 -3.116 RESID 343 (K): CB 30.889 30.889 31.829 -0.940 RESID 343 (K): H 7.254 7.254 8.217 -0.963 RESID 344 (R): N 118.680 118.680 117.915 0.765 RESID 344 (R): HA 3.850 3.850 4.215 -0.365 RESID 344 (R): CA 59.660 59.660 59.299 0.361 RESID 344 (R): CB 29.300 29.300 30.065 -0.765 RESID 344 (R): H 7.410 7.410 7.522 -0.112 RESID 345 (E): N 118.035 118.035 119.409 -1.374 RESID 345 (E): HA 3.926 3.926 4.096 -0.170 RESID 345 (E): CA 58.720 58.720 59.590 -0.870 RESID 345 (E): CB 28.600 28.600 29.355 -0.755 RESID 345 (E): H 8.267 8.267 7.858 0.409 RESID 346 (E): N 119.810 119.810 119.879 -0.069 RESID 346 (E): HA 3.950 3.950 4.131 -0.181 RESID 346 (E): CA 59.000 59.000 59.212 -0.211 RESID 346 (E): CB 29.113 29.113 29.195 -0.082 RESID 346 (E): H 7.444 7.444 8.487 -1.043 RESID 347 (V): N 119.540 119.540 119.378 0.162 RESID 347 (V): HA 3.470 3.470 3.684 -0.214 RESID 347 (V): CA 66.267 66.267 66.731 -0.464 RESID 347 (V): CB 30.800 30.800 31.239 -0.439 RESID 347 (V): H 7.938 7.938 8.521 -0.583 RESID 348 (E): N 118.250 118.250 119.777 -1.527 RESID 348 (E): HA 3.513 3.513 4.062 -0.549 RESID 348 (E): CA 59.609 59.609 59.602 0.007 RESID 348 (E): CB 28.620 28.620 29.436 -0.817 RESID 348 (E): H 8.094 8.094 7.715 0.379 RESID 349 (K): N 118.860 118.860 119.954 -1.094 RESID 349 (K): HA 3.948 3.948 4.067 -0.119 RESID 349 (K): CA 59.000 59.000 59.621 -0.621 RESID 349 (K): CB 31.809 31.809 32.585 -0.776 RESID 349 (K): H 8.319 8.319 8.288 0.031 RESID 350 (L): N 120.820 120.820 118.891 1.929 RESID 350 (L): HA 4.050 4.050 4.187 -0.137 RESID 350 (L): CA 56.954 56.954 57.537 -0.583 RESID 350 (L): CB 41.300 41.300 41.947 -0.647 RESID 350 (L): H 8.020 8.020 8.142 -0.122 RESID 351 (L): N 117.800 117.800 120.471 -2.671 RESID 351 (L): HA 4.020 4.020 4.057 -0.037 RESID 351 (L): CA 56.700 56.700 57.465 -0.765 RESID 351 (L): CB 41.470 41.470 41.648 -0.178 RESID 351 (L): H 8.205 8.205 7.669 0.536 RESID 352 (N): N 118.847 118.847 117.491 1.356 RESID 352 (N): HA 4.487 4.487 4.564 -0.077 RESID 352 (N): CA 54.980 54.980 55.775 -0.795 RESID 352 (N): CB 38.660 38.660 38.447 0.213 RESID 352 (N): H 8.613 8.613 7.880 0.733 RESID 353 (G): N 104.836 104.836 104.733 0.103 RESID 353 (G): CA 45.100 45.100 45.067 0.033 RESID 353 (G): H 7.803 7.803 7.498 0.305 RESID 354 (S): N 115.370 115.370 115.977 -0.607 RESID 354 (S): HA 4.530 4.530 4.458 0.072 RESID 354 (S): CA 58.317 58.317 59.465 -1.148 RESID 354 (S): CB 63.678 63.678 64.439 -0.761 RESID 354 (S): H 7.567 7.567 7.867 -0.300 RESID 355 (A): N 124.206 124.206 120.015 4.191 RESID 355 (A): HA 4.455 4.455 4.365 0.090 RESID 355 (A): CA 51.960 51.960 52.614 -0.654 RESID 355 (A): CB 18.545 18.545 19.106 -0.561 RESID 355 (A): H 8.334 8.334 7.612 0.722 RESID 356 (G): N 108.886 108.886 108.116 0.770 RESID 356 (G): CA 46.340 46.340 46.313 0.027 RESID 356 (G): H 8.613 8.613 8.264 0.349 RESID 357 (D): N 119.161 119.161 118.422 0.739 RESID 357 (D): HA 4.490 4.490 4.411 0.079 RESID 357 (D): CA 53.700 53.700 53.189 0.511 RESID 357 (D): CB 39.418 39.418 40.452 -1.034 RESID 357 (D): H 8.534 8.534 8.024 0.510 RESID 358 (T): N 116.000 116.000 117.598 -1.598 RESID 358 (T): HA 3.855 3.855 3.778 0.077 RESID 358 (T): CA 66.123 66.123 67.372 -1.249 RESID 358 (T): CB 67.860 67.860 68.408 -0.548 RESID 358 (T): H 7.864 7.864 8.542 -0.678 RESID 359 (W): N 118.670 118.670 120.003 -1.333 RESID 359 (W): HA 3.930 3.930 4.183 -0.253 RESID 359 (W): CA 59.500 59.500 58.865 0.635 RESID 359 (W): CB 26.859 26.859 27.638 -0.779 RESID 359 (W): H 8.287 8.287 8.145 0.142 RESID 360 (R): N 122.263 122.263 120.276 1.987 RESID 360 (R): HA 2.995 2.995 3.276 -0.281 RESID 360 (R): CA 58.797 58.797 59.087 -0.290 RESID 360 (R): CB 28.650 28.650 29.337 -0.687 RESID 360 (R): H 6.341 6.341 6.987 -0.646 RESID 361 (H): N 120.604 120.604 118.467 2.137 RESID 361 (H): HA 4.379 4.379 4.264 0.115 RESID 361 (H): CA 57.124 57.124 58.753 -1.629 RESID 361 (H): CB 29.551 29.551 29.927 -0.376 RESID 361 (H): H 7.370 7.370 7.620 -0.250 RESID 362 (L): N 120.734 120.734 120.317 0.417 RESID 362 (L): HA 3.750 3.750 3.873 -0.123 RESID 362 (L): CA 57.153 57.153 57.805 -0.652 RESID 362 (L): CB 40.886 40.886 41.669 -0.783 RESID 362 (L): H 8.365 8.365 7.822 0.543 RESID 363 (A): N 118.919 118.919 120.820 -1.901 RESID 363 (A): HA 3.824 3.824 3.909 -0.085 RESID 363 (A): CA 54.910 54.910 55.489 -0.579 RESID 363 (A): CB 18.000 18.000 17.976 0.024 RESID 363 (A): H 8.384 8.384 8.542 -0.158 RESID 364 (G): N 103.970 103.970 105.945 -1.975 RESID 364 (G): CA 46.452 46.452 47.104 -0.652 RESID 364 (G): H 7.679 7.679 7.769 -0.090 RESID 365 (E): N 122.387 122.387 120.734 1.653 RESID 365 (E): HA 4.250 4.250 4.290 -0.040 RESID 365 (E): CA 57.100 57.100 57.439 -0.339 RESID 365 (E): CB 29.043 29.043 29.434 -0.391 RESID 365 (E): H 7.724 7.724 7.687 0.037 RESID 366 (L): N 117.748 117.748 118.492 -0.744 RESID 366 (L): HA 4.329 4.329 4.369 -0.040 RESID 366 (L): CA 53.898 53.898 55.011 -1.113 RESID 366 (L): CB 40.569 40.569 42.170 -1.601 RESID 366 (L): H 7.813 7.813 8.135 -0.322 RESID 367 (G): N 105.744 105.744 106.229 -0.485 RESID 367 (G): CA 44.900 44.900 45.241 -0.341 RESID 367 (G): H 7.636 7.636 7.368 0.268 RESID 368 (Y): N 119.550 119.550 120.742 -1.192 RESID 368 (Y): HA 4.450 4.450 4.412 0.038 RESID 368 (Y): CA 58.960 58.960 59.683 -0.723 RESID 368 (Y): CB 37.990 37.990 39.053 -1.063 RESID 368 (Y): H 7.958 7.958 8.041 -0.083 RESID 369 (Q): N 123.108 123.108 124.286 -1.178 RESID 369 (Q): HA 4.600 4.600 4.396 0.204 RESID 369 (Q): CA 53.400 53.400 55.408 -2.008 RESID 369 (Q): CB 27.110 27.110 28.455 -1.345 RESID 369 (Q): H 9.767 9.767 8.854 0.913 RESID 370 (P): HA 4.057 4.057 4.301 -0.244 RESID 370 (P): CA 66.262 66.262 65.585 0.677 RESID 370 (P): CB 31.384 31.384 31.918 -0.533 RESID 371 (E): N 116.204 116.204 118.389 -2.185 RESID 371 (E): HA 4.111 4.111 4.067 0.044 RESID 371 (E): CA 58.661 58.661 59.195 -0.534 RESID 371 (E): CB 27.741 27.741 27.987 -0.246 RESID 371 (E): H 9.493 9.493 9.047 0.446 RESID 372 (H): N 120.310 120.310 119.563 0.747 RESID 372 (H): HA 4.425 4.425 4.189 0.236 RESID 372 (H): CA 57.070 57.070 58.340 -1.270 RESID 372 (H): CB 31.818 31.818 30.002 1.816 RESID 372 (H): H 7.424 7.424 7.553 -0.129 RESID 373 (I): N 120.390 120.390 120.526 -0.136 RESID 373 (I): HA 3.708 3.708 4.092 -0.384 RESID 373 (I): CA 65.480 65.480 65.912 -0.432 RESID 373 (I): CB 37.329 37.329 37.822 -0.493 RESID 373 (I): H 7.950 7.950 7.743 0.207 RESID 374 (D): N 117.990 117.990 120.708 -2.718 RESID 374 (D): HA 4.508 4.508 4.552 -0.044 RESID 374 (D): CA 56.504 56.504 57.442 -0.938 RESID 374 (D): CB 40.175 40.175 40.416 -0.241 RESID 374 (D): H 8.142 8.142 8.096 0.046 RESID 375 (S): N 115.373 115.373 115.644 -0.271 RESID 375 (S): HA 4.207 4.207 4.272 -0.065 RESID 375 (S): CA 60.962 60.962 61.055 -0.093 RESID 375 (S): CB 61.999 61.999 63.210 -1.211 RESID 375 (S): H 7.485 7.485 7.979 -0.494 RESID 376 (F): N 120.335 120.335 119.000 1.335 RESID 376 (F): HA 4.503 4.503 4.521 -0.018 RESID 376 (F): CA 58.170 58.170 59.131 -0.961 RESID 376 (F): CB 37.729 37.729 39.038 -1.309 RESID 376 (F): H 7.787 7.787 8.047 -0.260 RESID 377 (T): N 110.175 110.175 112.798 -2.623 RESID 377 (T): HA 3.908 3.908 4.341 -0.433 RESID 377 (T): CA 64.888 64.888 65.370 -0.482 RESID 377 (T): CB 68.990 68.990 68.915 0.075 RESID 377 (T): H 7.777 7.777 8.594 -0.817 RESID 378 (H): N 116.164 116.164 119.464 -3.300 RESID 378 (H): HA 4.630 4.630 4.795 -0.165 RESID 378 (H): CA 55.189 55.189 56.133 -0.944 RESID 378 (H): CB 28.700 28.700 30.055 -1.355 RESID 378 (H): H 7.473 7.473 8.113 -0.640 RESID 379 (E): N 119.465 119.465 120.469 -1.004 RESID 379 (E): HA 4.194 4.194 4.555 -0.361 RESID 379 (E): CA 54.632 54.632 55.345 -0.713 RESID 379 (E): CB 29.247 29.247 31.593 -2.346 RESID 379 (E): H 7.229 7.229 7.697 -0.468 RESID 380 (A): N 123.121 123.121 125.557 -2.436 RESID 380 (A): HA 3.983 3.983 4.251 -0.268 RESID 380 (A): CA 54.134 54.134 53.721 0.413 RESID 380 (A): CB 17.480 17.480 18.887 -1.407 RESID 380 (A): H 8.624 8.624 8.467 0.157 RESID 381 (C): N 114.618 114.618 116.996 -2.378 RESID 381 (C): HA 4.650 4.650 4.782 -0.132 RESID 381 (C): CA 54.700 54.700 55.974 -1.274 RESID 381 (C): CB 26.580 26.580 28.084 -1.504 RESID 381 (C): H 7.962 7.962 8.002 -0.040 RESID 382 (P): HA 3.530 3.530 4.194 -0.664 RESID 382 (P): CA 65.150 65.150 64.685 0.465 RESID 382 (P): CB 30.400 30.400 31.228 -0.828 RESID 383 (V): N 114.288 114.288 118.661 -4.373 RESID 383 (V): HA 3.250 3.250 3.303 -0.053 RESID 383 (V): CA 65.300 65.300 65.109 0.191 RESID 383 (V): CB 30.489 30.489 31.399 -0.910 RESID 383 (V): H 7.935 7.935 7.897 0.038 RESID 384 (R): N 120.700 120.700 118.339 2.361 RESID 384 (R): HA 3.782 3.782 4.127 -0.345 RESID 384 (R): CA 58.700 58.700 59.317 -0.617 RESID 384 (R): CB 29.545 29.545 29.795 -0.250 RESID 384 (R): H 7.253 7.253 7.597 -0.344 RESID 385 (A): N 121.849 121.849 122.978 -1.129 RESID 385 (A): HA 4.010 4.010 4.028 -0.018 RESID 385 (A): CA 54.015 54.015 54.914 -0.899 RESID 385 (A): CB 17.600 17.600 18.268 -0.668 RESID 385 (A): H 7.371 7.371 7.313 0.058 RESID 386 (L): N 120.978 120.978 119.778 1.200 RESID 386 (L): HA 2.817 2.817 3.541 -0.724 RESID 386 (L): CA 56.800 56.800 57.646 -0.846 RESID 386 (L): CB 40.600 40.600 41.636 -1.036 RESID 386 (L): H 7.999 7.999 7.804 0.195 RESID 387 (L): N 117.377 117.377 118.254 -0.877 RESID 387 (L): HA 4.040 4.040 3.831 0.209 RESID 387 (L): CA 57.390 57.390 57.907 -0.517 RESID 387 (L): CB 40.200 40.200 41.403 -1.203 RESID 387 (L): H 7.973 7.973 7.435 0.538 RESID 388 (A): N 120.700 120.700 121.966 -1.266 RESID 388 (A): HA 4.110 4.110 4.033 0.077 RESID 388 (A): CA 54.162 54.162 55.132 -0.970 RESID 388 (A): CB 17.437 17.437 18.268 -0.831 RESID 388 (A): H 8.086 8.086 7.830 0.256 RESID 389 (S): N 111.963 111.963 113.921 -1.958 RESID 389 (S): HA 4.386 4.386 4.344 0.042 RESID 389 (S): CA 59.878 59.878 60.707 -0.829 RESID 389 (S): CB 62.639 62.639 63.430 -0.791 RESID 389 (S): H 7.446 7.446 8.240 -0.794 RESID 390 (W): N 125.600 125.600 124.182 1.418 RESID 390 (W): HA 4.319 4.319 4.667 -0.348 RESID 390 (W): CA 60.946 60.946 60.608 0.338 RESID 390 (W): CB 27.482 27.482 29.730 -2.248 RESID 390 (W): H 9.032 9.032 8.536 0.496 RESID 391 (A): N 114.481 114.481 119.306 -4.825 RESID 391 (A): HA 3.583 3.583 4.168 -0.585 RESID 391 (A): CA 52.859 52.859 54.031 -1.172 RESID 391 (A): CB 18.590 18.590 18.407 0.183 RESID 391 (A): H 8.312 8.312 7.814 0.498 RESID 392 (T): N 106.369 106.369 108.357 -1.988 RESID 392 (T): HA 4.196 4.196 4.146 0.050 RESID 392 (T): CA 62.128 62.128 63.501 -1.373 RESID 392 (T): CB 69.100 69.100 68.784 0.316 RESID 392 (T): H 7.238 7.238 7.769 -0.531 RESID 393 (Q): N 121.193 121.193 120.594 0.599 RESID 393 (Q): HA 4.295 4.295 4.620 -0.325 RESID 393 (Q): CA 54.971 54.971 54.521 0.450 RESID 393 (Q): CB 29.130 29.130 31.648 -2.518 RESID 393 (Q): H 7.701 7.701 7.495 0.206 RESID 394 (D): N 121.430 121.430 122.659 -1.229 RESID 394 (D): HA 4.260 4.260 4.328 -0.068 RESID 394 (D): CA 55.700 55.700 56.365 -0.665 RESID 394 (D): CB 39.700 39.700 40.507 -0.807 RESID 394 (D): H 8.623 8.623 8.768 -0.145 RESID 395 (S): N 108.500 108.500 114.439 -5.939 RESID 395 (S): HA 4.293 4.293 4.161 0.132 RESID 395 (S): CA 56.340 56.340 59.422 -3.082 RESID 395 (S): CB 62.319 62.319 62.961 -0.642 RESID 395 (S): H 7.437 7.437 8.072 -0.635 RESID 396 (A): N 127.500 127.500 124.452 3.048 RESID 396 (A): HA 3.974 3.974 2.011 1.963 RESID 396 (A): CA 51.617 51.617 50.522 1.095 RESID 396 (A): CB 15.670 15.670 17.152 -1.482 RESID 396 (A): H 7.077 7.077 7.290 -0.213 RESID 397 (T): N 115.344 115.344 111.925 3.419 RESID 397 (T): HA 4.760 4.760 4.473 0.287 RESID 397 (T): CA 58.900 58.900 61.714 -2.814 RESID 397 (T): CB 70.600 70.600 70.628 -0.028 RESID 397 (T): H 7.802 7.802 7.502 0.300 RESID 398 (L): N 122.107 122.107 125.427 -3.320 RESID 398 (L): HA 4.402 4.402 4.062 0.340 RESID 398 (L): CA 57.949 57.949 59.014 -1.065 RESID 398 (L): CB 40.435 40.435 41.901 -1.466 RESID 398 (L): H 8.686 8.686 9.165 -0.479 RESID 399 (D): N 116.774 116.774 118.934 -2.160 RESID 399 (D): HA 4.340 4.340 4.292 0.048 RESID 399 (D): CA 57.209 57.209 57.800 -0.591 RESID 399 (D): CB 39.800 39.800 40.598 -0.798 RESID 399 (D): H 8.592 8.592 8.086 0.506 RESID 400 (A): N 123.457 123.457 122.475 0.982 RESID 400 (A): HA 4.265 4.265 4.341 -0.076 RESID 400 (A): CA 54.429 54.429 54.800 -0.371 RESID 400 (A): CB 17.800 17.800 18.801 -1.001 RESID 400 (A): H 8.285 8.285 7.868 0.417 RESID 401 (L): N 121.963 121.963 120.871 1.092 RESID 401 (L): HA 3.774 3.774 3.878 -0.104 RESID 401 (L): CA 57.306 57.306 58.002 -0.696 RESID 401 (L): CB 40.560 40.560 42.224 -1.664 RESID 401 (L): H 7.952 7.952 8.352 -0.400 RESID 402 (L): N 117.440 117.440 118.035 -0.595 RESID 402 (L): HA 3.837 3.837 3.899 -0.062 RESID 402 (L): CA 57.400 57.400 57.925 -0.525 RESID 402 (L): CB 39.700 39.700 41.375 -1.675 RESID 402 (L): H 8.633 8.633 8.706 -0.073 RESID 403 (A): N 119.971 119.971 121.361 -1.390 RESID 403 (A): HA 3.993 3.993 3.981 0.012 RESID 403 (A): CA 54.500 54.500 54.994 -0.494 RESID 403 (A): CB 17.200 17.200 18.004 -0.804 RESID 403 (A): H 8.132 8.132 7.587 0.545 RESID 404 (A): N 121.297 121.297 121.445 -0.148 RESID 404 (A): HA 3.815 3.815 3.999 -0.184 RESID 404 (A): CA 54.800 54.800 54.649 0.151 RESID 404 (A): CB 18.100 18.100 18.547 -0.447 RESID 404 (A): H 7.610 7.610 7.656 -0.046 RESID 405 (L): N 116.480 116.480 118.852 -2.372 RESID 405 (L): HA 3.853 3.853 3.828 0.025 RESID 405 (L): CA 56.591 56.591 58.087 -1.496 RESID 405 (L): CB 41.000 41.000 41.645 -0.645 RESID 405 (L): H 8.009 8.009 8.348 -0.339 RESID 406 (R): N 118.300 118.300 118.796 -0.496 RESID 406 (R): HA 3.804 3.804 4.062 -0.258 RESID 406 (R): CA 59.650 59.650 58.943 0.707 RESID 406 (R): CB 29.300 29.300 29.429 -0.129 RESID 406 (R): H 7.983 7.983 7.827 0.156 RESID 407 (R): N 120.307 120.307 118.945 1.362 RESID 407 (R): HA 4.085 4.085 4.182 -0.097 RESID 407 (R): CA 59.552 59.552 57.841 1.711 RESID 407 (R): CB 29.700 29.700 29.603 0.097 RESID 407 (R): H 7.916 7.916 7.512 0.404 RESID 408 (I): N 110.637 110.637 112.604 -1.967 RESID 408 (I): HA 4.530 4.530 4.391 0.139 RESID 408 (I): CA 60.500 60.500 60.487 0.013 RESID 408 (I): CB 36.148 36.148 37.219 -1.071 RESID 408 (I): H 7.274 7.274 7.308 -0.034 RESID 409 (Q): N 113.647 113.647 116.071 -2.424 RESID 409 (Q): HA 3.962 3.962 3.964 -0.002 RESID 409 (Q): CA 56.289 56.289 57.242 -0.953 RESID 409 (Q): CB 24.550 24.550 26.048 -1.498 RESID 409 (Q): H 7.714 7.714 7.646 0.068 RESID 410 (R): N 117.152 117.152 117.085 0.067 RESID 410 (R): HA 5.039 5.039 4.786 0.253 RESID 410 (R): CA 50.920 50.920 53.927 -3.007 RESID 410 (R): CB 26.600 26.600 30.257 -3.657 RESID 410 (R): H 8.029 8.029 8.212 -0.183 RESID 411 (A): N 123.065 123.065 122.914 0.151 RESID 411 (A): HA 3.854 3.854 3.896 -0.042 RESID 411 (A): CA 54.287 54.287 55.567 -1.280 RESID 411 (A): CB 17.691 17.691 18.502 -0.811 RESID 411 (A): H 8.121 8.121 8.468 -0.347 RESID 412 (D): N 116.575 116.575 117.659 -1.084 RESID 412 (D): HA 4.251 4.251 4.305 -0.054 RESID 412 (D): CA 55.566 55.566 56.747 -1.181 RESID 412 (D): CB 38.000 38.000 39.528 -1.528 RESID 412 (D): H 8.916 8.916 8.563 0.353 RESID 413 (L): N 120.881 120.881 120.819 0.062 RESID 413 (L): HA 4.134 4.134 4.044 0.090 RESID 413 (L): CA 56.251 56.251 56.850 -0.599 RESID 413 (L): CB 41.190 41.190 42.186 -0.996 RESID 413 (L): H 7.497 7.497 7.692 -0.195 RESID 414 (V): N 117.403 117.403 119.425 -2.022 RESID 414 (V): HA 3.475 3.475 3.512 -0.037 RESID 414 (V): CA 65.682 65.682 67.113 -1.431 RESID 414 (V): CB 31.000 31.000 31.163 -0.163 RESID 414 (V): H 7.158 7.158 8.494 -1.336 RESID 415 (E): N 118.645 118.645 119.882 -1.237 RESID 415 (E): HA 3.957 3.957 3.971 -0.014 RESID 415 (E): CA 58.698 58.698 59.420 -0.723 RESID 415 (E): CB 28.535 28.535 29.033 -0.498 RESID 415 (E): H 8.023 8.023 7.944 0.079 RESID 416 (S): N 113.570 113.570 115.245 -1.675 RESID 416 (S): HA 4.230 4.230 4.209 0.021 RESID 416 (S): CA 60.774 60.774 61.603 -0.830 RESID 416 (S): CB 62.641 62.641 63.281 -0.640 RESID 416 (S): H 7.668 7.668 7.546 0.122 RESID 417 (L): N 120.278 120.278 120.418 -0.140 RESID 417 (L): HA 4.220 4.220 4.261 -0.041 RESID 417 (L): CA 55.974 55.974 57.105 -1.131 RESID 417 (L): CB 42.477 42.477 42.307 0.170 RESID 417 (L): H 7.727 7.727 7.747 -0.020 RESID 418 (C): N 116.200 116.200 120.113 -3.913 RESID 418 (C): HA 4.490 4.490 4.029 0.461 RESID 418 (C): CA 59.010 59.010 62.718 -3.708 RESID 418 (C): CB 27.300 27.300 26.746 0.554 RESID 418 (C): H 7.855 7.855 9.025 -1.170 RESID 419 (S): N 116.680 116.680 116.029 0.651 RESID 419 (S): HA 4.402 4.402 4.063 0.339 RESID 419 (S): CA 58.284 58.284 61.931 -3.647 RESID 419 (S): CB 63.179 63.179 62.913 0.266 RESID 419 (S): H 7.813 7.813 8.170 -0.357 RESID 420 (E): N 122.629 122.629 119.193 3.436 RESID 420 (E): HA 4.338 4.338 4.368 -0.030 RESID 420 (E): CA 56.021 56.021 57.131 -1.110 RESID 420 (E): CB 29.569 29.569 29.867 -0.298 RESID 420 (E): H 8.456 8.456 7.580 0.876 RESID 421 (S): N 116.600 116.600 114.115 2.485 RESID 421 (S): HA 4.470 4.470 4.259 0.211 RESID 421 (S): CA 57.800 57.800 60.572 -2.772 RESID 421 (S): CB 63.180 63.180 63.496 -0.316 RESID 421 (S): H 8.321 8.321 7.722 0.599 RESID 422 (T): N 115.756 115.756 117.781 -2.025 RESID 422 (T): HA 4.331 4.331 4.457 -0.126 RESID 422 (T): CA 61.100 61.100 61.809 -0.709 RESID 422 (T): CB 69.000 69.000 69.542 -0.542 RESID 422 (T): H 8.144 8.144 7.911 0.233 RESID 423 (A): N 126.280 126.280 128.261 -1.981 RESID 423 (A): HA 4.369 4.369 4.321 0.048 RESID 423 (A): CA 52.060 52.060 52.509 -0.449 RESID 423 (A): CB 18.600 18.600 19.724 -1.124 RESID 423 (A): H 8.233 8.233 8.395 -0.162 RESID 424 (T): N 113.047 113.047 111.700 1.347 RESID 424 (T): HA 4.316 4.316 4.284 0.032 RESID 424 (T): CA 60.990 60.990 61.926 -0.936 RESID 424 (T): CB 69.200 69.200 69.885 -0.685 RESID 424 (T): H 8.061 8.061 8.309 -0.248 RESID 425 (S): N 119.479 119.479 118.230 1.249 RESID 425 (S): HA 4.755 4.755 4.311 0.444 RESID 425 (S): CA 55.720 55.720 58.093 -2.373 RESID 425 (S): CB 62.800 62.800 62.986 -0.186 RESID 425 (S): H 8.215 8.215 8.356 -0.141 RESID 426 (P): HA 4.461 4.461 4.442 0.019 RESID 426 (P): CA 62.851 62.851 62.956 -0.105 RESID 426 (P): CB 31.308 31.308 30.683 0.625 N HA C CA CB H RESID 336 (Y): 2.082 -0.158 ----- 0.186 -0.152 -0.082 RESID 337 (S): -0.425 -0.230 ----- -0.593 -0.447 0.784 RESID 338 (S): 0.572 0.148 ----- -1.005 0.158 -0.176 RESID 339 (L): 0.904 0.080 ----- -0.572 -0.335 0.356 RESID 340 (P): ----- 0.076 ----- -0.595 -3.790 ----- RESID 341 (P): ----- -0.225 ----- -0.363 -0.411 ----- RESID 342 (A): -4.028 0.069 ----- -0.553 -0.092 0.336 RESID 343 (K): -1.421 0.285 ----- -3.116 -0.940 -0.963 RESID 344 (R): 0.765 -0.365 ----- 0.361 -0.765 -0.112 RESID 345 (E): -1.374 -0.170 ----- -0.870 -0.755 0.409 RESID 346 (E): -0.069 -0.181 ----- -0.211 -0.082 -1.043 RESID 347 (V): 0.162 -0.214 ----- -0.464 -0.439 -0.583 RESID 348 (E): -1.527 -0.549 ----- 0.007 -0.817 0.379 RESID 349 (K): -1.094 -0.119 ----- -0.621 -0.776 0.031 RESID 350 (L): 1.929 -0.137 ----- -0.583 -0.647 -0.122 RESID 351 (L): -2.671 -0.037 ----- -0.765 -0.178 0.536 RESID 352 (N): 1.356 -0.077 ----- -0.795 0.213 0.733 RESID 353 (G): 0.103 ----- ----- 0.033 ----- 0.305 RESID 354 (S): -0.607 0.072 ----- -1.148 -0.761 -0.300 RESID 355 (A): 4.191 0.090 ----- -0.654 -0.561 0.722 RESID 356 (G): 0.770 ----- ----- 0.027 ----- 0.349 RESID 357 (D): 0.739 0.079 ----- 0.511 -1.034 0.510 RESID 358 (T): -1.598 0.077 ----- -1.249 -0.548 -0.678 RESID 359 (W): -1.333 -0.253 ----- 0.635 -0.779 0.142 RESID 360 (R): 1.987 -0.281 ----- -0.290 -0.687 -0.646 RESID 361 (H): 2.137 0.115 ----- -1.629 -0.376 -0.250 RESID 362 (L): 0.417 -0.123 ----- -0.652 -0.783 0.543 RESID 363 (A): -1.901 -0.085 ----- -0.579 0.024 -0.158 RESID 364 (G): -1.975 ----- ----- -0.652 ----- -0.090 RESID 365 (E): 1.653 -0.040 ----- -0.339 -0.391 0.037 RESID 366 (L): -0.744 -0.040 ----- -1.113 -1.601 -0.322 RESID 367 (G): -0.485 ----- ----- -0.341 ----- 0.268 RESID 368 (Y): -1.192 0.038 ----- -0.723 -1.063 -0.083 RESID 369 (Q): -1.178 0.204 ----- -2.008 -1.345 0.913 RESID 370 (P): ----- -0.244 ----- 0.677 -0.533 ----- RESID 371 (E): -2.185 0.044 ----- -0.534 -0.246 0.446 RESID 372 (H): 0.747 0.236 ----- -1.270 1.816 -0.129 RESID 373 (I): -0.136 -0.384 ----- -0.432 -0.493 0.207 RESID 374 (D): -2.718 -0.044 ----- -0.938 -0.241 0.046 RESID 375 (S): -0.271 -0.065 ----- -0.093 -1.211 -0.494 RESID 376 (F): 1.335 -0.018 ----- -0.961 -1.309 -0.260 RESID 377 (T): -2.623 -0.433 ----- -0.482 0.075 -0.817 RESID 378 (H): -3.300 -0.165 ----- -0.944 -1.355 -0.640 RESID 379 (E): -1.004 -0.361 ----- -0.713 -2.346 -0.468 RESID 380 (A): -2.436 -0.268 ----- 0.413 -1.407 0.157 RESID 381 (C): -2.378 -0.132 ----- -1.274 -1.504 -0.040 RESID 382 (P): ----- -0.664 ----- 0.465 -0.828 ----- RESID 383 (V): -4.373 -0.053 ----- 0.191 -0.910 0.038 RESID 384 (R): 2.361 -0.345 ----- -0.617 -0.250 -0.344 RESID 385 (A): -1.129 -0.018 ----- -0.899 -0.668 0.058 RESID 386 (L): 1.200 -0.724 ----- -0.846 -1.036 0.195 RESID 387 (L): -0.877 0.209 ----- -0.517 -1.203 0.538 RESID 388 (A): -1.266 0.077 ----- -0.970 -0.831 0.256 RESID 389 (S): -1.958 0.042 ----- -0.829 -0.791 -0.794 RESID 390 (W): 1.418 -0.348 ----- 0.338 -2.248 0.496 RESID 391 (A): -4.825 -0.585 ----- -1.172 0.183 0.498 RESID 392 (T): -1.988 0.050 ----- -1.373 0.316 -0.531 RESID 393 (Q): 0.599 -0.325 ----- 0.450 -2.518 0.206 RESID 394 (D): -1.229 -0.068 ----- -0.665 -0.807 -0.145 RESID 395 (S): -5.939 0.132 ----- -3.082 -0.642 -0.635 RESID 396 (A): 3.048 1.963 ----- 1.095 -1.482 -0.213 RESID 397 (T): 3.419 0.287 ----- -2.814 -0.028 0.300 RESID 398 (L): -3.320 0.340 ----- -1.065 -1.466 -0.479 RESID 399 (D): -2.160 0.048 ----- -0.591 -0.798 0.506 RESID 400 (A): 0.982 -0.076 ----- -0.371 -1.001 0.417 RESID 401 (L): 1.092 -0.104 ----- -0.696 -1.664 -0.400 RESID 402 (L): -0.595 -0.062 ----- -0.525 -1.675 -0.073 RESID 403 (A): -1.390 0.012 ----- -0.494 -0.804 0.545 RESID 404 (A): -0.148 -0.184 ----- 0.151 -0.447 -0.046 RESID 405 (L): -2.372 0.025 ----- -1.496 -0.645 -0.339 RESID 406 (R): -0.496 -0.258 ----- 0.707 -0.129 0.156 RESID 407 (R): 1.362 -0.097 ----- 1.711 0.097 0.404 RESID 408 (I): -1.967 0.139 ----- 0.013 -1.071 -0.034 RESID 409 (Q): -2.424 -0.002 ----- -0.953 -1.498 0.068 RESID 410 (R): 0.067 0.253 ----- -3.007 -3.657 -0.183 RESID 411 (A): 0.151 -0.042 ----- -1.280 -0.811 -0.347 RESID 412 (D): -1.084 -0.054 ----- -1.181 -1.528 0.353 RESID 413 (L): 0.062 0.090 ----- -0.599 -0.996 -0.195 RESID 414 (V): -2.022 -0.037 ----- -1.431 -0.163 -1.336 RESID 415 (E): -1.237 -0.014 ----- -0.723 -0.498 0.079 RESID 416 (S): -1.675 0.021 ----- -0.830 -0.640 0.122 RESID 417 (L): -0.140 -0.041 ----- -1.131 0.170 -0.020 RESID 418 (C): -3.913 0.461 ----- -3.708 0.554 -1.170 RESID 419 (S): 0.651 0.339 ----- -3.647 0.266 -0.357 RESID 420 (E): 3.436 -0.030 ----- -1.110 -0.298 0.876 RESID 421 (S): 2.485 0.211 ----- -2.772 -0.316 0.599 RESID 422 (T): -2.025 -0.126 ----- -0.709 -0.542 0.233 RESID 423 (A): -1.981 0.048 ----- -0.449 -1.124 -0.162 RESID 424 (T): 1.347 0.032 ----- -0.936 -0.685 -0.248 RESID 425 (S): 1.249 0.444 ----- -2.373 -0.186 -0.141 RESID 426 (P): ----- 0.019 ----- -0.105 0.625 ----- DATA CS_STAT_INFO N RMS: 1.997 ppm Count: 87 Average Difference: 0.538 +/- 1.935 ppm DATA CS_STAT_INFO HA RMS: 0.317 ppm Count: 96 Average Difference: 0.007 +/- 0.319 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.205 ppm Count: 92 Average Difference: 0.732 +/- 0.962 ppm DATA CS_STAT_INFO CB RMS: 1.120 ppm Count: 88 Average Difference: 0.753 +/- 0.834 ppm DATA CS_STAT_INFO HN RMS: 0.465 ppm Count: 87 Average Difference: 0.011 +/- 0.468 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 335 (L): N 120.860 120.860 120.923 -0.063 RESID 335 (L): HA 4.203 4.203 4.384 -0.181 RESID 335 (L): CA 54.890 54.890 55.022 -0.132 RESID 335 (L): CB 40.860 40.860 43.079 -2.219 RESID 335 (L): H 8.289 8.289 8.338 -0.049 RESID 336 (Y): N 127.150 127.150 125.418 1.732 RESID 336 (Y): HA 4.042 4.042 4.173 -0.131 RESID 336 (Y): CA 61.360 61.360 61.527 -0.167 RESID 336 (Y): CB 38.768 38.768 38.947 -0.179 RESID 336 (Y): H 9.027 9.027 9.187 -0.160 RESID 337 (S): N 111.560 111.560 112.134 -0.574 RESID 337 (S): HA 3.926 3.926 4.175 -0.249 RESID 337 (S): CA 59.251 59.251 60.474 -1.223 RESID 337 (S): CB 62.235 62.235 62.888 -0.653 RESID 337 (S): H 9.318 9.318 8.547 0.771 RESID 338 (S): N 115.800 115.800 115.491 0.309 RESID 338 (S): HA 4.465 4.465 4.318 0.147 RESID 338 (S): CA 58.120 58.120 58.969 -0.849 RESID 338 (S): CB 63.663 63.663 63.626 0.037 RESID 338 (S): H 7.459 7.459 7.583 -0.124 RESID 339 (L): N 123.972 123.972 123.052 0.920 RESID 339 (L): HA 4.366 4.366 4.351 0.015 RESID 339 (L): CA 52.936 52.936 53.449 -0.513 RESID 339 (L): CB 40.889 40.889 41.178 -0.289 RESID 339 (L): H 7.520 7.520 7.196 0.324 RESID 340 (P): HA 4.723 4.723 4.660 0.063 RESID 340 (P): CA 60.800 60.800 61.484 -0.684 RESID 340 (P): CB 27.300 27.300 30.968 -3.668 RESID 341 (P): HA 3.971 3.971 4.198 -0.227 RESID 341 (P): CA 65.204 65.204 65.589 -0.385 RESID 341 (P): CB 31.100 31.100 31.510 -0.410 RESID 342 (A): N 117.460 117.460 120.806 -3.346 RESID 342 (A): HA 4.125 4.125 4.126 -0.001 RESID 342 (A): CA 54.529 54.529 55.054 -0.525 RESID 342 (A): CB 17.700 17.700 18.158 -0.458 RESID 342 (A): H 8.625 8.625 8.485 0.140 RESID 343 (K): N 117.364 117.364 118.439 -1.075 RESID 343 (K): HA 4.295 4.295 4.030 0.265 RESID 343 (K): CA 56.167 56.167 58.984 -2.817 RESID 343 (K): CB 30.889 30.889 32.030 -1.141 RESID 343 (K): H 7.254 7.254 7.637 -0.383 RESID 344 (R): N 118.680 118.680 118.718 -0.038 RESID 344 (R): HA 3.850 3.850 4.233 -0.383 RESID 344 (R): CA 59.660 59.660 59.325 0.335 RESID 344 (R): CB 29.300 29.300 30.133 -0.833 RESID 344 (R): H 7.410 7.410 7.611 -0.201 RESID 345 (E): N 118.035 118.035 119.039 -1.004 RESID 345 (E): HA 3.926 3.926 4.288 -0.362 RESID 345 (E): CA 58.720 58.720 59.514 -0.794 RESID 345 (E): CB 28.600 28.600 29.320 -0.720 RESID 345 (E): H 8.267 8.267 7.890 0.377 RESID 346 (E): N 119.810 119.810 120.085 -0.275 RESID 346 (E): HA 3.950 3.950 4.080 -0.130 RESID 346 (E): CA 59.000 59.000 59.221 -0.221 RESID 346 (E): CB 29.113 29.113 29.161 -0.048 RESID 346 (E): H 7.444 7.444 7.935 -0.491 RESID 347 (V): N 119.540 119.540 117.567 1.973 RESID 347 (V): HA 3.470 3.470 3.756 -0.286 RESID 347 (V): CA 66.267 66.267 66.895 -0.628 RESID 347 (V): CB 30.800 30.800 31.112 -0.312 RESID 347 (V): H 7.938 7.938 8.142 -0.204 RESID 348 (E): N 118.250 118.250 119.207 -0.957 RESID 348 (E): HA 3.513 3.513 4.145 -0.632 RESID 348 (E): CA 59.609 59.609 59.436 0.173 RESID 348 (E): CB 28.620 28.620 29.444 -0.824 RESID 348 (E): H 8.094 8.094 7.602 0.492 RESID 349 (K): N 118.860 118.860 119.940 -1.080 RESID 349 (K): HA 3.948 3.948 4.052 -0.104 RESID 349 (K): CA 59.000 59.000 59.735 -0.735 RESID 349 (K): CB 31.809 31.809 32.635 -0.825 RESID 349 (K): H 8.319 8.319 8.166 0.153 RESID 350 (L): N 120.820 120.820 118.830 1.990 RESID 350 (L): HA 4.050 4.050 4.157 -0.107 RESID 350 (L): CA 56.954 56.954 57.674 -0.720 RESID 350 (L): CB 41.300 41.300 42.002 -0.702 RESID 350 (L): H 8.020 8.020 8.267 -0.247 RESID 351 (L): N 117.800 117.800 119.260 -1.460 RESID 351 (L): HA 4.020 4.020 4.002 0.018 RESID 351 (L): CA 56.700 56.700 57.124 -0.424 RESID 351 (L): CB 41.470 41.470 41.360 0.110 RESID 351 (L): H 8.205 8.205 7.578 0.627 RESID 352 (N): N 118.847 118.847 118.456 0.391 RESID 352 (N): HA 4.487 4.487 4.471 0.016 RESID 352 (N): CA 54.980 54.980 55.951 -0.971 RESID 352 (N): CB 38.660 38.660 38.399 0.261 RESID 352 (N): H 8.613 8.613 7.955 0.658 RESID 353 (G): N 104.836 104.836 105.258 -0.422 RESID 353 (G): CA 45.100 45.100 45.231 -0.131 RESID 353 (G): H 7.803 7.803 7.879 -0.076 RESID 354 (S): N 115.370 115.370 115.219 0.151 RESID 354 (S): HA 4.530 4.530 4.436 0.094 RESID 354 (S): CA 58.317 58.317 59.014 -0.697 RESID 354 (S): CB 63.678 63.678 63.977 -0.299 RESID 354 (S): H 7.567 7.567 7.810 -0.243 RESID 355 (A): N 124.206 124.206 118.499 5.707 RESID 355 (A): HA 4.455 4.455 4.360 0.095 RESID 355 (A): CA 51.960 51.960 52.690 -0.730 RESID 355 (A): CB 18.545 18.545 19.089 -0.544 RESID 355 (A): H 8.334 8.334 7.457 0.877 RESID 356 (G): N 108.886 108.886 107.545 1.341 RESID 356 (G): CA 46.340 46.340 45.189 1.151 RESID 356 (G): H 8.613 8.613 8.731 -0.118 RESID 357 (D): N 119.161 119.161 117.478 1.683 RESID 357 (D): HA 4.490 4.490 4.537 -0.047 RESID 357 (D): CA 53.700 53.700 53.776 -0.076 RESID 357 (D): CB 39.418 39.418 40.570 -1.152 RESID 357 (D): H 8.534 8.534 8.001 0.533 RESID 358 (T): N 116.000 116.000 117.039 -1.039 RESID 358 (T): HA 3.855 3.855 3.689 0.166 RESID 358 (T): CA 66.123 66.123 67.721 -1.598 RESID 358 (T): CB 67.860 67.860 68.438 -0.578 RESID 358 (T): H 7.864 7.864 8.365 -0.501 RESID 359 (W): N 118.670 118.670 120.018 -1.348 RESID 359 (W): HA 3.930 3.930 4.190 -0.260 RESID 359 (W): CA 59.500 59.500 58.855 0.645 RESID 359 (W): CB 26.859 26.859 27.720 -0.861 RESID 359 (W): H 8.287 8.287 8.129 0.158 RESID 360 (R): N 122.263 122.263 120.251 2.012 RESID 360 (R): HA 2.995 2.995 3.060 -0.065 RESID 360 (R): CA 58.797 58.797 58.944 -0.147 RESID 360 (R): CB 28.650 28.650 29.292 -0.642 RESID 360 (R): H 6.341 6.341 6.723 -0.382 RESID 361 (H): N 120.604 120.604 118.326 2.278 RESID 361 (H): HA 4.379 4.379 4.260 0.119 RESID 361 (H): CA 57.124 57.124 58.587 -1.463 RESID 361 (H): CB 29.551 29.551 29.999 -0.448 RESID 361 (H): H 7.370 7.370 7.500 -0.130 RESID 362 (L): N 120.734 120.734 120.359 0.375 RESID 362 (L): HA 3.750 3.750 3.858 -0.108 RESID 362 (L): CA 57.153 57.153 57.779 -0.626 RESID 362 (L): CB 40.886 40.886 41.658 -0.772 RESID 362 (L): H 8.365 8.365 7.940 0.425 RESID 363 (A): N 118.919 118.919 120.824 -1.905 RESID 363 (A): HA 3.824 3.824 3.888 -0.064 RESID 363 (A): CA 54.910 54.910 55.471 -0.561 RESID 363 (A): CB 18.000 18.000 17.883 0.117 RESID 363 (A): H 8.384 8.384 8.519 -0.135 RESID 364 (G): N 103.970 103.970 106.085 -2.115 RESID 364 (G): CA 46.452 46.452 47.072 -0.620 RESID 364 (G): H 7.679 7.679 7.701 -0.022 RESID 365 (E): N 122.387 122.387 120.033 2.354 RESID 365 (E): HA 4.250 4.250 4.233 0.017 RESID 365 (E): CA 57.100 57.100 57.747 -0.647 RESID 365 (E): CB 29.043 29.043 29.376 -0.333 RESID 365 (E): H 7.724 7.724 7.602 0.122 RESID 366 (L): N 117.748 117.748 117.468 0.280 RESID 366 (L): HA 4.329 4.329 4.307 0.022 RESID 366 (L): CA 53.898 53.898 55.132 -1.234 RESID 366 (L): CB 40.569 40.569 42.090 -1.521 RESID 366 (L): H 7.813 7.813 8.205 -0.392 RESID 367 (G): N 105.744 105.744 106.052 -0.308 RESID 367 (G): CA 44.900 44.900 45.157 -0.257 RESID 367 (G): H 7.636 7.636 7.386 0.250 RESID 368 (Y): N 119.550 119.550 120.649 -1.099 RESID 368 (Y): HA 4.450 4.450 4.385 0.065 RESID 368 (Y): CA 58.960 58.960 59.701 -0.741 RESID 368 (Y): CB 37.990 37.990 39.067 -1.077 RESID 368 (Y): H 7.958 7.958 7.999 -0.041 RESID 369 (Q): N 123.108 123.108 123.525 -0.417 RESID 369 (Q): HA 4.600 4.600 4.389 0.211 RESID 369 (Q): CA 53.400 53.400 55.252 -1.852 RESID 369 (Q): CB 27.110 27.110 28.404 -1.294 RESID 369 (Q): H 9.767 9.767 8.776 0.991 RESID 370 (P): HA 4.057 4.057 4.267 -0.210 RESID 370 (P): CA 66.262 66.262 65.602 0.660 RESID 370 (P): CB 31.384 31.384 31.816 -0.432 RESID 371 (E): N 116.204 116.204 117.333 -1.129 RESID 371 (E): HA 4.111 4.111 4.075 0.036 RESID 371 (E): CA 58.661 58.661 59.155 -0.494 RESID 371 (E): CB 27.741 27.741 28.455 -0.714 RESID 371 (E): H 9.493 9.493 9.063 0.430 RESID 372 (H): N 120.310 120.310 119.499 0.811 RESID 372 (H): HA 4.425 4.425 4.366 0.059 RESID 372 (H): CA 57.070 57.070 57.969 -0.899 RESID 372 (H): CB 31.818 31.818 30.182 1.636 RESID 372 (H): H 7.424 7.424 7.552 -0.128 RESID 373 (I): N 120.390 120.390 121.008 -0.618 RESID 373 (I): HA 3.708 3.708 4.070 -0.362 RESID 373 (I): CA 65.480 65.480 66.002 -0.522 RESID 373 (I): CB 37.329 37.329 37.800 -0.471 RESID 373 (I): H 7.950 7.950 7.773 0.177 RESID 374 (D): N 117.990 117.990 120.201 -2.211 RESID 374 (D): HA 4.508 4.508 4.481 0.027 RESID 374 (D): CA 56.504 56.504 57.925 -1.421 RESID 374 (D): CB 40.175 40.175 40.578 -0.403 RESID 374 (D): H 8.142 8.142 8.069 0.073 RESID 375 (S): N 115.373 115.373 115.507 -0.134 RESID 375 (S): HA 4.207 4.207 4.216 -0.009 RESID 375 (S): CA 60.962 60.962 60.783 0.179 RESID 375 (S): CB 61.999 61.999 63.424 -1.425 RESID 375 (S): H 7.485 7.485 7.753 -0.268 RESID 376 (F): N 120.335 120.335 120.001 0.334 RESID 376 (F): HA 4.503 4.503 4.275 0.228 RESID 376 (F): CA 58.170 58.170 60.664 -2.494 RESID 376 (F): CB 37.729 37.729 38.998 -1.269 RESID 376 (F): H 7.787 7.787 8.522 -0.735 RESID 377 (T): N 110.175 110.175 114.631 -4.456 RESID 377 (T): HA 3.908 3.908 4.324 -0.416 RESID 377 (T): CA 64.888 64.888 65.410 -0.522 RESID 377 (T): CB 68.990 68.990 68.984 0.006 RESID 377 (T): H 7.777 7.777 8.577 -0.800 RESID 378 (H): N 116.164 116.164 118.162 -1.998 RESID 378 (H): HA 4.630 4.630 4.559 0.071 RESID 378 (H): CA 55.189 55.189 57.453 -2.264 RESID 378 (H): CB 28.700 28.700 30.212 -1.512 RESID 378 (H): H 7.473 7.473 8.081 -0.608 RESID 379 (E): N 119.465 119.465 119.402 0.063 RESID 379 (E): HA 4.194 4.194 4.398 -0.204 RESID 379 (E): CA 54.632 54.632 55.205 -0.573 RESID 379 (E): CB 29.247 29.247 30.876 -1.629 RESID 379 (E): H 7.229 7.229 7.775 -0.546 RESID 380 (A): N 123.121 123.121 126.895 -3.774 RESID 380 (A): HA 3.983 3.983 4.275 -0.292 RESID 380 (A): CA 54.134 54.134 53.400 0.734 RESID 380 (A): CB 17.480 17.480 19.374 -1.894 RESID 380 (A): H 8.624 8.624 8.461 0.163 RESID 381 (C): N 114.618 114.618 117.372 -2.754 RESID 381 (C): HA 4.650 4.650 4.794 -0.144 RESID 381 (C): CA 54.700 54.700 56.180 -1.480 RESID 381 (C): CB 26.580 26.580 28.811 -2.231 RESID 381 (C): H 7.962 7.962 7.742 0.220 RESID 382 (P): HA 3.530 3.530 4.115 -0.585 RESID 382 (P): CA 65.150 65.150 65.200 -0.050 RESID 382 (P): CB 30.400 30.400 31.121 -0.721 RESID 383 (V): N 114.288 114.288 119.516 -5.228 RESID 383 (V): HA 3.250 3.250 3.516 -0.266 RESID 383 (V): CA 65.300 65.300 65.516 -0.216 RESID 383 (V): CB 30.489 30.489 31.496 -1.007 RESID 383 (V): H 7.935 7.935 7.674 0.261 RESID 384 (R): N 120.700 120.700 119.524 1.176 RESID 384 (R): HA 3.782 3.782 4.104 -0.322 RESID 384 (R): CA 58.700 58.700 59.398 -0.698 RESID 384 (R): CB 29.545 29.545 29.752 -0.207 RESID 384 (R): H 7.253 7.253 7.517 -0.264 RESID 385 (A): N 121.849 121.849 122.548 -0.699 RESID 385 (A): HA 4.010 4.010 4.156 -0.146 RESID 385 (A): CA 54.015 54.015 54.818 -0.803 RESID 385 (A): CB 17.600 17.600 18.171 -0.571 RESID 385 (A): H 7.371 7.371 7.458 -0.087 RESID 386 (L): N 120.978 120.978 120.332 0.646 RESID 386 (L): HA 2.817 2.817 3.617 -0.800 RESID 386 (L): CA 56.800 56.800 57.729 -0.929 RESID 386 (L): CB 40.600 40.600 41.760 -1.160 RESID 386 (L): H 7.999 7.999 8.257 -0.258 RESID 387 (L): N 117.377 117.377 118.168 -0.791 RESID 387 (L): HA 4.040 4.040 3.926 0.114 RESID 387 (L): CA 57.390 57.390 57.876 -0.486 RESID 387 (L): CB 40.200 40.200 41.294 -1.094 RESID 387 (L): H 7.973 7.973 7.722 0.251 RESID 388 (A): N 120.700 120.700 122.205 -1.505 RESID 388 (A): HA 4.110 4.110 4.034 0.076 RESID 388 (A): CA 54.162 54.162 55.193 -1.031 RESID 388 (A): CB 17.437 17.437 18.164 -0.727 RESID 388 (A): H 8.086 8.086 7.982 0.104 RESID 389 (S): N 111.963 111.963 113.708 -1.745 RESID 389 (S): HA 4.386 4.386 4.386 0.000 RESID 389 (S): CA 59.878 59.878 60.746 -0.868 RESID 389 (S): CB 62.639 62.639 63.520 -0.881 RESID 389 (S): H 7.446 7.446 8.220 -0.774 RESID 390 (W): N 125.600 125.600 123.923 1.677 RESID 390 (W): HA 4.319 4.319 4.630 -0.311 RESID 390 (W): CA 60.946 60.946 60.643 0.303 RESID 390 (W): CB 27.482 27.482 29.767 -2.285 RESID 390 (W): H 9.032 9.032 8.597 0.435 RESID 391 (A): N 114.481 114.481 120.726 -6.245 RESID 391 (A): HA 3.583 3.583 4.047 -0.464 RESID 391 (A): CA 52.859 52.859 54.431 -1.572 RESID 391 (A): CB 18.590 18.590 18.423 0.167 RESID 391 (A): H 8.312 8.312 8.128 0.184 RESID 392 (T): N 106.369 106.369 108.047 -1.678 RESID 392 (T): HA 4.196 4.196 4.114 0.082 RESID 392 (T): CA 62.128 62.128 63.538 -1.411 RESID 392 (T): CB 69.100 69.100 68.627 0.473 RESID 392 (T): H 7.238 7.238 7.775 -0.537 RESID 393 (Q): N 121.193 121.193 120.638 0.555 RESID 393 (Q): HA 4.295 4.295 4.609 -0.314 RESID 393 (Q): CA 54.971 54.971 54.569 0.402 RESID 393 (Q): CB 29.130 29.130 31.801 -2.671 RESID 393 (Q): H 7.701 7.701 7.502 0.199 RESID 394 (D): N 121.430 121.430 122.940 -1.510 RESID 394 (D): HA 4.260 4.260 4.369 -0.109 RESID 394 (D): CA 55.700 55.700 56.080 -0.380 RESID 394 (D): CB 39.700 39.700 40.369 -0.669 RESID 394 (D): H 8.623 8.623 8.741 -0.118 RESID 395 (S): N 108.500 108.500 114.608 -6.108 RESID 395 (S): HA 4.293 4.293 4.223 0.070 RESID 395 (S): CA 56.340 56.340 59.359 -3.019 RESID 395 (S): CB 62.319 62.319 63.236 -0.917 RESID 395 (S): H 7.437 7.437 8.005 -0.568 RESID 396 (A): N 127.500 127.500 124.577 2.923 RESID 396 (A): HA 3.974 3.974 2.251 1.723 RESID 396 (A): CA 51.617 51.617 50.540 1.077 RESID 396 (A): CB 15.670 15.670 16.929 -1.259 RESID 396 (A): H 7.077 7.077 7.220 -0.143 RESID 397 (T): N 115.344 115.344 112.804 2.540 RESID 397 (T): HA 4.760 4.760 4.622 0.138 RESID 397 (T): CA 58.900 58.900 60.742 -1.842 RESID 397 (T): CB 70.600 70.600 71.603 -1.002 RESID 397 (T): H 7.802 7.802 7.883 -0.081 RESID 398 (L): N 122.107 122.107 124.648 -2.541 RESID 398 (L): HA 4.402 4.402 4.175 0.227 RESID 398 (L): CA 57.949 57.949 58.882 -0.933 RESID 398 (L): CB 40.435 40.435 41.182 -0.747 RESID 398 (L): H 8.686 8.686 9.045 -0.359 RESID 399 (D): N 116.774 116.774 119.415 -2.641 RESID 399 (D): HA 4.340 4.340 4.342 -0.002 RESID 399 (D): CA 57.209 57.209 57.929 -0.720 RESID 399 (D): CB 39.800 39.800 40.676 -0.876 RESID 399 (D): H 8.592 8.592 8.271 0.321 RESID 400 (A): N 123.457 123.457 122.327 1.130 RESID 400 (A): HA 4.265 4.265 4.315 -0.050 RESID 400 (A): CA 54.429 54.429 55.107 -0.678 RESID 400 (A): CB 17.800 17.800 18.723 -0.923 RESID 400 (A): H 8.285 8.285 8.190 0.095 RESID 401 (L): N 121.963 121.963 120.800 1.163 RESID 401 (L): HA 3.774 3.774 3.999 -0.225 RESID 401 (L): CA 57.306 57.306 58.211 -0.905 RESID 401 (L): CB 40.560 40.560 41.699 -1.139 RESID 401 (L): H 7.952 7.952 8.288 -0.336 RESID 402 (L): N 117.440 117.440 117.864 -0.424 RESID 402 (L): HA 3.837 3.837 3.920 -0.083 RESID 402 (L): CA 57.400 57.400 57.827 -0.427 RESID 402 (L): CB 39.700 39.700 41.208 -1.508 RESID 402 (L): H 8.633 8.633 8.733 -0.100 RESID 403 (A): N 119.971 119.971 121.651 -1.680 RESID 403 (A): HA 3.993 3.993 3.974 0.019 RESID 403 (A): CA 54.500 54.500 55.074 -0.574 RESID 403 (A): CB 17.200 17.200 17.988 -0.788 RESID 403 (A): H 8.132 8.132 7.762 0.370 RESID 404 (A): N 121.297 121.297 121.595 -0.298 RESID 404 (A): HA 3.815 3.815 3.976 -0.161 RESID 404 (A): CA 54.800 54.800 54.734 0.066 RESID 404 (A): CB 18.100 18.100 18.462 -0.362 RESID 404 (A): H 7.610 7.610 7.996 -0.386 RESID 405 (L): N 116.480 116.480 118.986 -2.506 RESID 405 (L): HA 3.853 3.853 3.860 -0.007 RESID 405 (L): CA 56.591 56.591 57.685 -1.094 RESID 405 (L): CB 41.000 41.000 41.554 -0.554 RESID 405 (L): H 8.009 8.009 8.241 -0.232 RESID 406 (R): N 118.300 118.300 118.894 -0.594 RESID 406 (R): HA 3.804 3.804 3.952 -0.148 RESID 406 (R): CA 59.650 59.650 59.076 0.574 RESID 406 (R): CB 29.300 29.300 29.703 -0.403 RESID 406 (R): H 7.983 7.983 7.757 0.226 RESID 407 (R): N 120.307 120.307 118.509 1.798 RESID 407 (R): HA 4.085 4.085 4.154 -0.069 RESID 407 (R): CA 59.552 59.552 58.041 1.511 RESID 407 (R): CB 29.700 29.700 29.728 -0.028 RESID 407 (R): H 7.916 7.916 7.833 0.083 RESID 408 (I): N 110.637 110.637 112.658 -2.021 RESID 408 (I): HA 4.530 4.530 4.383 0.147 RESID 408 (I): CA 60.500 60.500 60.493 0.007 RESID 408 (I): CB 36.148 36.148 37.278 -1.130 RESID 408 (I): H 7.274 7.274 7.172 0.102 RESID 409 (Q): N 113.647 113.647 116.294 -2.647 RESID 409 (Q): HA 3.962 3.962 4.003 -0.041 RESID 409 (Q): CA 56.289 56.289 57.406 -1.117 RESID 409 (Q): CB 24.550 24.550 26.402 -1.852 RESID 409 (Q): H 7.714 7.714 7.633 0.081 RESID 410 (R): N 117.152 117.152 117.291 -0.139 RESID 410 (R): HA 5.039 5.039 4.869 0.170 RESID 410 (R): CA 50.920 50.920 53.771 -2.851 RESID 410 (R): CB 26.600 26.600 30.317 -3.717 RESID 410 (R): H 8.029 8.029 7.957 0.072 RESID 411 (A): N 123.065 123.065 122.618 0.447 RESID 411 (A): HA 3.854 3.854 3.946 -0.092 RESID 411 (A): CA 54.287 54.287 55.059 -0.772 RESID 411 (A): CB 17.691 17.691 18.689 -0.998 RESID 411 (A): H 8.121 8.121 8.412 -0.291 RESID 412 (D): N 116.575 116.575 117.763 -1.188 RESID 412 (D): HA 4.251 4.251 4.342 -0.091 RESID 412 (D): CA 55.566 55.566 56.320 -0.754 RESID 412 (D): CB 38.000 38.000 39.556 -1.556 RESID 412 (D): H 8.916 8.916 8.348 0.568 RESID 413 (L): N 120.881 120.881 121.278 -0.397 RESID 413 (L): HA 4.134 4.134 4.175 -0.041 RESID 413 (L): CA 56.251 56.251 56.668 -0.417 RESID 413 (L): CB 41.190 41.190 42.059 -0.869 RESID 413 (L): H 7.497 7.497 7.400 0.097 RESID 414 (V): N 117.403 117.403 119.416 -2.013 RESID 414 (V): HA 3.475 3.475 3.550 -0.075 RESID 414 (V): CA 65.682 65.682 66.869 -1.187 RESID 414 (V): CB 31.000 31.000 30.829 0.171 RESID 414 (V): H 7.158 7.158 8.096 -0.938 RESID 415 (E): N 118.645 118.645 119.916 -1.271 RESID 415 (E): HA 3.957 3.957 3.927 0.030 RESID 415 (E): CA 58.698 58.698 59.940 -1.242 RESID 415 (E): CB 28.535 28.535 29.357 -0.822 RESID 415 (E): H 8.023 8.023 7.682 0.341 RESID 416 (S): N 113.570 113.570 116.053 -2.483 RESID 416 (S): HA 4.230 4.230 4.111 0.119 RESID 416 (S): CA 60.774 60.774 61.559 -0.785 RESID 416 (S): CB 62.641 62.641 63.093 -0.452 RESID 416 (S): H 7.668 7.668 7.683 -0.015 RESID 417 (L): N 120.278 120.278 120.912 -0.634 RESID 417 (L): HA 4.220 4.220 4.389 -0.169 RESID 417 (L): CA 55.974 55.974 56.841 -0.867 RESID 417 (L): CB 42.477 42.477 42.073 0.404 RESID 417 (L): H 7.727 7.727 7.641 0.086 RESID 418 (C): N 116.200 116.200 119.382 -3.182 RESID 418 (C): HA 4.490 4.490 4.019 0.471 RESID 418 (C): CA 59.010 59.010 63.551 -4.541 RESID 418 (C): CB 27.300 27.300 27.451 -0.151 RESID 418 (C): H 7.855 7.855 8.600 -0.745 RESID 419 (S): N 116.680 116.680 115.353 1.327 RESID 419 (S): HA 4.402 4.402 4.192 0.210 RESID 419 (S): CA 58.284 58.284 61.144 -2.860 RESID 419 (S): CB 63.179 63.179 62.979 0.200 RESID 419 (S): H 7.813 7.813 8.360 -0.547 RESID 420 (E): N 122.629 122.629 118.786 3.843 RESID 420 (E): HA 4.338 4.338 4.370 -0.032 RESID 420 (E): CA 56.021 56.021 57.326 -1.305 RESID 420 (E): CB 29.569 29.569 30.148 -0.579 RESID 420 (E): H 8.456 8.456 7.459 0.997 RESID 421 (S): N 116.600 116.600 114.862 1.738 RESID 421 (S): HA 4.470 4.470 4.558 -0.088 RESID 421 (S): CA 57.800 57.800 58.217 -0.416 RESID 421 (S): CB 63.180 63.180 63.048 0.132 RESID 421 (S): H 8.321 8.321 7.672 0.649 RESID 422 (T): N 115.756 115.756 115.249 0.507 RESID 422 (T): HA 4.331 4.331 4.368 -0.037 RESID 422 (T): CA 61.100 61.100 61.974 -0.875 RESID 422 (T): CB 69.000 69.000 70.373 -1.373 RESID 422 (T): H 8.144 8.144 7.234 0.910 RESID 423 (A): N 126.280 126.280 128.710 -2.430 RESID 423 (A): HA 4.369 4.369 4.433 -0.064 RESID 423 (A): CA 52.060 52.060 52.389 -0.329 RESID 423 (A): CB 18.600 18.600 17.973 0.627 RESID 423 (A): H 8.233 8.233 8.517 -0.284 RESID 424 (T): N 113.047 113.047 116.688 -3.641 RESID 424 (T): HA 4.316 4.316 4.717 -0.401 RESID 424 (T): CA 60.990 60.990 61.220 -0.230 RESID 424 (T): CB 69.200 69.200 70.267 -1.067 RESID 424 (T): H 8.061 8.061 8.198 -0.137 RESID 425 (S): N 119.479 119.479 116.518 2.961 RESID 425 (S): HA 4.755 4.755 4.799 -0.044 RESID 425 (S): CA 55.720 55.720 56.448 -0.728 RESID 425 (S): CB 62.800 62.800 64.229 -1.429 RESID 425 (S): H 8.215 8.215 8.307 -0.092 RESID 426 (P): HA 4.461 4.461 4.548 -0.087 RESID 426 (P): CA 62.851 62.851 63.057 -0.206 RESID 426 (P): CB 31.308 31.308 30.802 0.506 N HA C CA CB H RESID 336 (Y): 1.732 -0.131 ----- -0.167 -0.179 -0.160 RESID 337 (S): -0.574 -0.249 ----- -1.223 -0.653 0.771 RESID 338 (S): 0.309 0.147 ----- -0.849 0.037 -0.124 RESID 339 (L): 0.920 0.015 ----- -0.513 -0.289 0.324 RESID 340 (P): ----- 0.063 ----- -0.684 -3.668 ----- RESID 341 (P): ----- -0.227 ----- -0.385 -0.410 ----- RESID 342 (A): -3.346 -0.001 ----- -0.525 -0.458 0.140 RESID 343 (K): -1.075 0.265 ----- -2.817 -1.141 -0.383 RESID 344 (R): -0.038 -0.383 ----- 0.335 -0.833 -0.201 RESID 345 (E): -1.004 -0.362 ----- -0.794 -0.720 0.377 RESID 346 (E): -0.275 -0.130 ----- -0.221 -0.048 -0.491 RESID 347 (V): 1.973 -0.286 ----- -0.628 -0.312 -0.204 RESID 348 (E): -0.957 -0.632 ----- 0.173 -0.824 0.492 RESID 349 (K): -1.080 -0.104 ----- -0.735 -0.825 0.153 RESID 350 (L): 1.990 -0.107 ----- -0.720 -0.702 -0.247 RESID 351 (L): -1.460 0.018 ----- -0.424 0.110 0.627 RESID 352 (N): 0.391 0.016 ----- -0.971 0.261 0.658 RESID 353 (G): -0.422 ----- ----- -0.131 ----- -0.076 RESID 354 (S): 0.151 0.094 ----- -0.697 -0.299 -0.243 RESID 355 (A): 5.707 0.095 ----- -0.730 -0.544 0.877 RESID 356 (G): 1.341 ----- ----- 1.151 ----- -0.118 RESID 357 (D): 1.683 -0.047 ----- -0.076 -1.152 0.533 RESID 358 (T): -1.039 0.166 ----- -1.598 -0.578 -0.501 RESID 359 (W): -1.348 -0.260 ----- 0.645 -0.861 0.158 RESID 360 (R): 2.012 -0.065 ----- -0.147 -0.642 -0.382 RESID 361 (H): 2.278 0.119 ----- -1.463 -0.448 -0.130 RESID 362 (L): 0.375 -0.108 ----- -0.626 -0.772 0.425 RESID 363 (A): -1.905 -0.064 ----- -0.561 0.117 -0.135 RESID 364 (G): -2.115 ----- ----- -0.620 ----- -0.022 RESID 365 (E): 2.354 0.017 ----- -0.647 -0.333 0.122 RESID 366 (L): 0.280 0.022 ----- -1.234 -1.521 -0.392 RESID 367 (G): -0.308 ----- ----- -0.257 ----- 0.250 RESID 368 (Y): -1.099 0.065 ----- -0.741 -1.077 -0.041 RESID 369 (Q): -0.417 0.211 ----- -1.852 -1.294 0.991 RESID 370 (P): ----- -0.210 ----- 0.660 -0.432 ----- RESID 371 (E): -1.129 0.036 ----- -0.494 -0.714 0.430 RESID 372 (H): 0.811 0.059 ----- -0.899 1.636 -0.128 RESID 373 (I): -0.618 -0.362 ----- -0.522 -0.471 0.177 RESID 374 (D): -2.211 0.027 ----- -1.421 -0.403 0.073 RESID 375 (S): -0.134 -0.009 ----- 0.179 -1.425 -0.268 RESID 376 (F): 0.334 0.228 ----- -2.494 -1.269 -0.735 RESID 377 (T): -4.456 -0.416 ----- -0.522 0.006 -0.800 RESID 378 (H): -1.998 0.071 ----- -2.264 -1.512 -0.608 RESID 379 (E): 0.063 -0.204 ----- -0.573 -1.629 -0.546 RESID 380 (A): -3.774 -0.292 ----- 0.734 -1.894 0.163 RESID 381 (C): -2.754 -0.144 ----- -1.480 -2.231 0.220 RESID 382 (P): ----- -0.585 ----- -0.050 -0.721 ----- RESID 383 (V): -5.228 -0.266 ----- -0.216 -1.007 0.261 RESID 384 (R): 1.176 -0.322 ----- -0.698 -0.207 -0.264 RESID 385 (A): -0.699 -0.146 ----- -0.803 -0.571 -0.087 RESID 386 (L): 0.646 -0.800 ----- -0.929 -1.160 -0.258 RESID 387 (L): -0.791 0.114 ----- -0.486 -1.094 0.251 RESID 388 (A): -1.505 0.076 ----- -1.031 -0.727 0.104 RESID 389 (S): -1.745 0.000 ----- -0.868 -0.881 -0.774 RESID 390 (W): 1.677 -0.311 ----- 0.303 -2.285 0.435 RESID 391 (A): -6.245 -0.464 ----- -1.572 0.167 0.184 RESID 392 (T): -1.678 0.082 ----- -1.411 0.473 -0.537 RESID 393 (Q): 0.555 -0.314 ----- 0.402 -2.671 0.199 RESID 394 (D): -1.510 -0.109 ----- -0.380 -0.669 -0.118 RESID 395 (S): -6.108 0.070 ----- -3.019 -0.917 -0.568 RESID 396 (A): 2.923 1.723 ----- 1.077 -1.259 -0.143 RESID 397 (T): 2.540 0.138 ----- -1.842 -1.002 -0.081 RESID 398 (L): -2.541 0.227 ----- -0.933 -0.747 -0.359 RESID 399 (D): -2.641 -0.002 ----- -0.720 -0.876 0.321 RESID 400 (A): 1.130 -0.050 ----- -0.678 -0.923 0.095 RESID 401 (L): 1.163 -0.225 ----- -0.905 -1.139 -0.336 RESID 402 (L): -0.424 -0.083 ----- -0.427 -1.508 -0.100 RESID 403 (A): -1.680 0.019 ----- -0.574 -0.788 0.370 RESID 404 (A): -0.298 -0.161 ----- 0.066 -0.362 -0.386 RESID 405 (L): -2.506 -0.007 ----- -1.094 -0.554 -0.232 RESID 406 (R): -0.594 -0.148 ----- 0.574 -0.403 0.226 RESID 407 (R): 1.798 -0.069 ----- 1.511 -0.028 0.083 RESID 408 (I): -2.021 0.147 ----- 0.007 -1.130 0.102 RESID 409 (Q): -2.647 -0.041 ----- -1.117 -1.852 0.081 RESID 410 (R): -0.139 0.170 ----- -2.851 -3.717 0.072 RESID 411 (A): 0.447 -0.092 ----- -0.772 -0.998 -0.291 RESID 412 (D): -1.188 -0.091 ----- -0.754 -1.556 0.568 RESID 413 (L): -0.397 -0.041 ----- -0.417 -0.869 0.097 RESID 414 (V): -2.013 -0.075 ----- -1.187 0.171 -0.938 RESID 415 (E): -1.271 0.030 ----- -1.242 -0.822 0.341 RESID 416 (S): -2.483 0.119 ----- -0.785 -0.452 -0.015 RESID 417 (L): -0.634 -0.169 ----- -0.867 0.404 0.086 RESID 418 (C): -3.182 0.471 ----- -4.541 -0.151 -0.745 RESID 419 (S): 1.327 0.210 ----- -2.860 0.200 -0.547 RESID 420 (E): 3.843 -0.032 ----- -1.305 -0.579 0.997 RESID 421 (S): 1.738 -0.088 ----- -0.416 0.132 0.649 RESID 422 (T): 0.507 -0.037 ----- -0.875 -1.373 0.910 RESID 423 (A): -2.430 -0.064 ----- -0.329 0.627 -0.284 RESID 424 (T): -3.641 -0.401 ----- -0.230 -1.067 -0.137 RESID 425 (S): 2.961 -0.044 ----- -0.728 -1.429 -0.092 RESID 426 (P): ----- -0.087 ----- -0.206 0.506 ----- DATA CS_STAT_INFO N RMS: 2.130 ppm Count: 87 Average Difference: 0.514 +/- 2.080 ppm DATA CS_STAT_INFO HA RMS: 0.292 ppm Count: 96 Average Difference: 0.031 +/- 0.292 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.164 ppm Count: 92 Average Difference: 0.719 +/- 0.920 ppm DATA CS_STAT_INFO CB RMS: 1.134 ppm Count: 88 Average Difference: 0.778 +/- 0.830 ppm DATA CS_STAT_INFO HN RMS: 0.415 ppm Count: 87 Average Difference: -0.001 +/- 0.417 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 335 (L): N 120.860 120.860 122.921 -2.061 RESID 335 (L): HA 4.203 4.203 4.464 -0.261 RESID 335 (L): CA 54.890 54.890 54.388 0.502 RESID 335 (L): CB 40.860 40.860 43.778 -2.917 RESID 335 (L): H 8.289 8.289 8.435 -0.146 RESID 336 (Y): N 127.150 127.150 124.589 2.561 RESID 336 (Y): HA 4.042 4.042 4.172 -0.130 RESID 336 (Y): CA 61.360 61.360 61.094 0.266 RESID 336 (Y): CB 38.768 38.768 38.892 -0.123 RESID 336 (Y): H 9.027 9.027 9.083 -0.056 RESID 337 (S): N 111.560 111.560 112.737 -1.177 RESID 337 (S): HA 3.926 3.926 4.077 -0.151 RESID 337 (S): CA 59.251 59.251 60.238 -0.987 RESID 337 (S): CB 62.235 62.235 62.587 -0.352 RESID 337 (S): H 9.318 9.318 8.635 0.683 RESID 338 (S): N 115.800 115.800 115.551 0.249 RESID 338 (S): HA 4.465 4.465 4.335 0.130 RESID 338 (S): CA 58.120 58.120 59.193 -1.073 RESID 338 (S): CB 63.663 63.663 63.526 0.137 RESID 338 (S): H 7.459 7.459 7.624 -0.165 RESID 339 (L): N 123.972 123.972 122.840 1.132 RESID 339 (L): HA 4.366 4.366 4.372 -0.006 RESID 339 (L): CA 52.936 52.936 53.479 -0.543 RESID 339 (L): CB 40.889 40.889 41.241 -0.352 RESID 339 (L): H 7.520 7.520 7.286 0.234 RESID 340 (P): HA 4.723 4.723 4.636 0.087 RESID 340 (P): CA 60.800 60.800 61.531 -0.731 RESID 340 (P): CB 27.300 27.300 30.986 -3.686 RESID 341 (P): HA 3.971 3.971 4.182 -0.211 RESID 341 (P): CA 65.204 65.204 65.609 -0.405 RESID 341 (P): CB 31.100 31.100 31.504 -0.404 RESID 342 (A): N 117.460 117.460 121.395 -3.935 RESID 342 (A): HA 4.125 4.125 4.042 0.083 RESID 342 (A): CA 54.529 54.529 55.347 -0.818 RESID 342 (A): CB 17.700 17.700 18.133 -0.433 RESID 342 (A): H 8.625 8.625 8.440 0.185 RESID 343 (K): N 117.364 117.364 118.273 -0.909 RESID 343 (K): HA 4.295 4.295 3.983 0.312 RESID 343 (K): CA 56.167 56.167 59.265 -3.098 RESID 343 (K): CB 30.889 30.889 31.923 -1.034 RESID 343 (K): H 7.254 7.254 7.623 -0.369 RESID 344 (R): N 118.680 118.680 118.322 0.358 RESID 344 (R): HA 3.850 3.850 4.211 -0.361 RESID 344 (R): CA 59.660 59.660 59.435 0.225 RESID 344 (R): CB 29.300 29.300 30.061 -0.761 RESID 344 (R): H 7.410 7.410 7.612 -0.202 RESID 345 (E): N 118.035 118.035 119.538 -1.503 RESID 345 (E): HA 3.926 3.926 4.123 -0.197 RESID 345 (E): CA 58.720 58.720 59.495 -0.775 RESID 345 (E): CB 28.600 28.600 29.541 -0.942 RESID 345 (E): H 8.267 8.267 7.950 0.317 RESID 346 (E): N 119.810 119.810 119.925 -0.115 RESID 346 (E): HA 3.950 3.950 4.184 -0.234 RESID 346 (E): CA 59.000 59.000 59.131 -0.131 RESID 346 (E): CB 29.113 29.113 29.278 -0.165 RESID 346 (E): H 7.444 7.444 8.456 -1.012 RESID 347 (V): N 119.540 119.540 119.610 -0.070 RESID 347 (V): HA 3.470 3.470 3.693 -0.223 RESID 347 (V): CA 66.267 66.267 66.773 -0.506 RESID 347 (V): CB 30.800 30.800 31.291 -0.491 RESID 347 (V): H 7.938 7.938 8.609 -0.671 RESID 348 (E): N 118.250 118.250 119.770 -1.520 RESID 348 (E): HA 3.513 3.513 4.065 -0.552 RESID 348 (E): CA 59.609 59.609 59.678 -0.069 RESID 348 (E): CB 28.620 28.620 29.386 -0.766 RESID 348 (E): H 8.094 8.094 7.768 0.326 RESID 349 (K): N 118.860 118.860 119.714 -0.854 RESID 349 (K): HA 3.948 3.948 4.059 -0.111 RESID 349 (K): CA 59.000 59.000 59.603 -0.603 RESID 349 (K): CB 31.809 31.809 32.618 -0.809 RESID 349 (K): H 8.319 8.319 8.042 0.277 RESID 350 (L): N 120.820 120.820 117.883 2.937 RESID 350 (L): HA 4.050 4.050 4.230 -0.180 RESID 350 (L): CA 56.954 56.954 57.575 -0.622 RESID 350 (L): CB 41.300 41.300 42.090 -0.790 RESID 350 (L): H 8.020 8.020 8.137 -0.117 RESID 351 (L): N 117.800 117.800 120.893 -3.093 RESID 351 (L): HA 4.020 4.020 3.904 0.116 RESID 351 (L): CA 56.700 56.700 57.366 -0.666 RESID 351 (L): CB 41.470 41.470 41.608 -0.138 RESID 351 (L): H 8.205 8.205 7.543 0.662 RESID 352 (N): N 118.847 118.847 114.840 4.007 RESID 352 (N): HA 4.487 4.487 4.533 -0.046 RESID 352 (N): CA 54.980 54.980 55.380 -0.400 RESID 352 (N): CB 38.660 38.660 38.449 0.211 RESID 352 (N): H 8.613 8.613 7.953 0.660 RESID 353 (G): N 104.836 104.836 106.232 -1.396 RESID 353 (G): CA 45.100 45.100 45.138 -0.038 RESID 353 (G): H 7.803 7.803 7.525 0.278 RESID 354 (S): N 115.370 115.370 118.883 -3.513 RESID 354 (S): HA 4.530 4.530 4.382 0.148 RESID 354 (S): CA 58.317 58.317 57.455 0.862 RESID 354 (S): CB 63.678 63.678 62.037 1.641 RESID 354 (S): H 7.567 7.567 7.629 -0.062 RESID 355 (A): N 124.206 124.206 126.944 -2.738 RESID 355 (A): HA 4.455 4.455 4.053 0.402 RESID 355 (A): CA 51.960 51.960 52.761 -0.801 RESID 355 (A): CB 18.545 18.545 18.759 -0.213 RESID 355 (A): H 8.334 8.334 7.824 0.510 RESID 356 (G): N 108.886 108.886 105.802 3.084 RESID 356 (G): CA 46.340 46.340 45.733 0.607 RESID 356 (G): H 8.613 8.613 8.690 -0.077 RESID 357 (D): N 119.161 119.161 116.921 2.240 RESID 357 (D): HA 4.490 4.490 4.312 0.178 RESID 357 (D): CA 53.700 53.700 53.160 0.541 RESID 357 (D): CB 39.418 39.418 39.913 -0.495 RESID 357 (D): H 8.534 8.534 8.089 0.445 RESID 358 (T): N 116.000 116.000 113.866 2.134 RESID 358 (T): HA 3.855 3.855 3.815 0.040 RESID 358 (T): CA 66.123 66.123 66.151 -0.028 RESID 358 (T): CB 67.860 67.860 68.437 -0.577 RESID 358 (T): H 7.864 7.864 7.726 0.138 RESID 359 (W): N 118.670 118.670 120.258 -1.588 RESID 359 (W): HA 3.930 3.930 4.215 -0.285 RESID 359 (W): CA 59.500 59.500 58.610 0.890 RESID 359 (W): CB 26.859 26.859 27.599 -0.740 RESID 359 (W): H 8.287 8.287 8.188 0.099 RESID 360 (R): N 122.263 122.263 120.987 1.276 RESID 360 (R): HA 2.995 2.995 3.377 -0.382 RESID 360 (R): CA 58.797 58.797 58.995 -0.198 RESID 360 (R): CB 28.650 28.650 29.381 -0.732 RESID 360 (R): H 6.341 6.341 6.567 -0.226 RESID 361 (H): N 120.604 120.604 118.248 2.356 RESID 361 (H): HA 4.379 4.379 4.234 0.145 RESID 361 (H): CA 57.124 57.124 59.047 -1.923 RESID 361 (H): CB 29.551 29.551 30.099 -0.548 RESID 361 (H): H 7.370 7.370 7.567 -0.197 RESID 362 (L): N 120.734 120.734 120.199 0.535 RESID 362 (L): HA 3.750 3.750 3.855 -0.105 RESID 362 (L): CA 57.153 57.153 57.925 -0.771 RESID 362 (L): CB 40.886 40.886 41.733 -0.846 RESID 362 (L): H 8.365 8.365 8.148 0.217 RESID 363 (A): N 118.919 118.919 120.602 -1.683 RESID 363 (A): HA 3.824 3.824 3.943 -0.119 RESID 363 (A): CA 54.910 54.910 55.422 -0.512 RESID 363 (A): CB 18.000 18.000 17.998 0.002 RESID 363 (A): H 8.384 8.384 8.368 0.016 RESID 364 (G): N 103.970 103.970 105.968 -1.998 RESID 364 (G): CA 46.452 46.452 47.137 -0.685 RESID 364 (G): H 7.679 7.679 7.807 -0.128 RESID 365 (E): N 122.387 122.387 120.665 1.722 RESID 365 (E): HA 4.250 4.250 4.303 -0.053 RESID 365 (E): CA 57.100 57.100 57.259 -0.159 RESID 365 (E): CB 29.043 29.043 29.404 -0.361 RESID 365 (E): H 7.724 7.724 7.592 0.132 RESID 366 (L): N 117.748 117.748 118.794 -1.046 RESID 366 (L): HA 4.329 4.329 4.314 0.015 RESID 366 (L): CA 53.898 53.898 55.135 -1.237 RESID 366 (L): CB 40.569 40.569 42.394 -1.825 RESID 366 (L): H 7.813 7.813 8.298 -0.485 RESID 367 (G): N 105.744 105.744 105.802 -0.058 RESID 367 (G): CA 44.900 44.900 45.057 -0.157 RESID 367 (G): H 7.636 7.636 7.508 0.128 RESID 368 (Y): N 119.550 119.550 121.069 -1.519 RESID 368 (Y): HA 4.450 4.450 4.330 0.120 RESID 368 (Y): CA 58.960 58.960 59.261 -0.301 RESID 368 (Y): CB 37.990 37.990 39.110 -1.120 RESID 368 (Y): H 7.958 7.958 8.070 -0.112 RESID 369 (Q): N 123.108 123.108 123.837 -0.729 RESID 369 (Q): HA 4.600 4.600 4.432 0.168 RESID 369 (Q): CA 53.400 53.400 54.830 -1.430 RESID 369 (Q): CB 27.110 27.110 28.643 -1.533 RESID 369 (Q): H 9.767 9.767 8.569 1.198 RESID 370 (P): HA 4.057 4.057 4.272 -0.215 RESID 370 (P): CA 66.262 66.262 65.403 0.859 RESID 370 (P): CB 31.384 31.384 31.901 -0.517 RESID 371 (E): N 116.204 116.204 116.911 -0.707 RESID 371 (E): HA 4.111 4.111 4.078 0.033 RESID 371 (E): CA 58.661 58.661 59.093 -0.432 RESID 371 (E): CB 27.741 27.741 28.407 -0.666 RESID 371 (E): H 9.493 9.493 8.985 0.508 RESID 372 (H): N 120.310 120.310 119.875 0.435 RESID 372 (H): HA 4.425 4.425 4.331 0.094 RESID 372 (H): CA 57.070 57.070 58.674 -1.604 RESID 372 (H): CB 31.818 31.818 30.620 1.198 RESID 372 (H): H 7.424 7.424 7.652 -0.228 RESID 373 (I): N 120.390 120.390 119.509 0.881 RESID 373 (I): HA 3.708 3.708 4.155 -0.447 RESID 373 (I): CA 65.480 65.480 63.521 1.959 RESID 373 (I): CB 37.329 37.329 36.672 0.656 RESID 373 (I): H 7.950 7.950 7.732 0.218 RESID 374 (D): N 117.990 117.990 119.909 -1.919 RESID 374 (D): HA 4.508 4.508 4.550 -0.042 RESID 374 (D): CA 56.504 56.504 57.578 -1.074 RESID 374 (D): CB 40.175 40.175 40.384 -0.209 RESID 374 (D): H 8.142 8.142 7.833 0.309 RESID 375 (S): N 115.373 115.373 113.464 1.909 RESID 375 (S): HA 4.207 4.207 4.219 -0.012 RESID 375 (S): CA 60.962 60.962 60.715 0.247 RESID 375 (S): CB 61.999 61.999 62.882 -0.883 RESID 375 (S): H 7.485 7.485 7.564 -0.079 RESID 376 (F): N 120.335 120.335 120.141 0.194 RESID 376 (F): HA 4.503 4.503 4.407 0.096 RESID 376 (F): CA 58.170 58.170 58.886 -0.716 RESID 376 (F): CB 37.729 37.729 38.747 -1.018 RESID 376 (F): H 7.787 7.787 7.303 0.484 RESID 377 (T): N 110.175 110.175 113.816 -3.641 RESID 377 (T): HA 3.908 3.908 4.368 -0.460 RESID 377 (T): CA 64.888 64.888 65.740 -0.852 RESID 377 (T): CB 68.990 68.990 68.575 0.415 RESID 377 (T): H 7.777 7.777 8.674 -0.897 RESID 378 (H): N 116.164 116.164 119.024 -2.860 RESID 378 (H): HA 4.630 4.630 4.654 -0.024 RESID 378 (H): CA 55.189 55.189 55.879 -0.690 RESID 378 (H): CB 28.700 28.700 30.379 -1.679 RESID 378 (H): H 7.473 7.473 7.948 -0.475 RESID 379 (E): N 119.465 119.465 120.579 -1.114 RESID 379 (E): HA 4.194 4.194 4.493 -0.299 RESID 379 (E): CA 54.632 54.632 54.994 -0.362 RESID 379 (E): CB 29.247 29.247 31.523 -2.276 RESID 379 (E): H 7.229 7.229 7.542 -0.313 RESID 380 (A): N 123.121 123.121 126.444 -3.323 RESID 380 (A): HA 3.983 3.983 4.225 -0.242 RESID 380 (A): CA 54.134 54.134 53.299 0.835 RESID 380 (A): CB 17.480 17.480 19.027 -1.547 RESID 380 (A): H 8.624 8.624 8.426 0.198 RESID 381 (C): N 114.618 114.618 117.192 -2.574 RESID 381 (C): HA 4.650 4.650 4.909 -0.259 RESID 381 (C): CA 54.700 54.700 56.053 -1.353 RESID 381 (C): CB 26.580 26.580 28.252 -1.672 RESID 381 (C): H 7.962 7.962 8.314 -0.352 RESID 382 (P): HA 3.530 3.530 3.939 -0.409 RESID 382 (P): CA 65.150 65.150 65.144 0.006 RESID 382 (P): CB 30.400 30.400 30.870 -0.470 RESID 383 (V): N 114.288 114.288 118.698 -4.410 RESID 383 (V): HA 3.250 3.250 3.506 -0.256 RESID 383 (V): CA 65.300 65.300 65.204 0.096 RESID 383 (V): CB 30.489 30.489 31.454 -0.965 RESID 383 (V): H 7.935 7.935 7.595 0.340 RESID 384 (R): N 120.700 120.700 119.918 0.782 RESID 384 (R): HA 3.782 3.782 4.133 -0.351 RESID 384 (R): CA 58.700 58.700 59.291 -0.591 RESID 384 (R): CB 29.545 29.545 29.914 -0.369 RESID 384 (R): H 7.253 7.253 7.446 -0.193 RESID 385 (A): N 121.849 121.849 122.571 -0.722 RESID 385 (A): HA 4.010 4.010 4.037 -0.027 RESID 385 (A): CA 54.015 54.015 54.947 -0.932 RESID 385 (A): CB 17.600 17.600 18.325 -0.725 RESID 385 (A): H 7.371 7.371 7.364 0.007 RESID 386 (L): N 120.978 120.978 119.638 1.340 RESID 386 (L): HA 2.817 2.817 3.690 -0.873 RESID 386 (L): CA 56.800 56.800 57.753 -0.953 RESID 386 (L): CB 40.600 40.600 41.702 -1.101 RESID 386 (L): H 7.999 7.999 8.021 -0.022 RESID 387 (L): N 117.377 117.377 118.563 -1.186 RESID 387 (L): HA 4.040 4.040 3.877 0.163 RESID 387 (L): CA 57.390 57.390 57.986 -0.596 RESID 387 (L): CB 40.200 40.200 41.451 -1.251 RESID 387 (L): H 7.973 7.973 7.696 0.277 RESID 388 (A): N 120.700 120.700 122.068 -1.368 RESID 388 (A): HA 4.110 4.110 4.049 0.061 RESID 388 (A): CA 54.162 54.162 55.245 -1.083 RESID 388 (A): CB 17.437 17.437 18.255 -0.818 RESID 388 (A): H 8.086 8.086 8.054 0.032 RESID 389 (S): N 111.963 111.963 114.070 -2.107 RESID 389 (S): HA 4.386 4.386 4.403 -0.017 RESID 389 (S): CA 59.878 59.878 60.816 -0.938 RESID 389 (S): CB 62.639 62.639 63.513 -0.874 RESID 389 (S): H 7.446 7.446 8.333 -0.887 RESID 390 (W): N 125.600 125.600 124.436 1.164 RESID 390 (W): HA 4.319 4.319 4.711 -0.392 RESID 390 (W): CA 60.946 60.946 60.610 0.336 RESID 390 (W): CB 27.482 27.482 29.727 -2.245 RESID 390 (W): H 9.032 9.032 8.438 0.594 RESID 391 (A): N 114.481 114.481 119.113 -4.632 RESID 391 (A): HA 3.583 3.583 4.218 -0.635 RESID 391 (A): CA 52.859 52.859 54.096 -1.237 RESID 391 (A): CB 18.590 18.590 18.502 0.088 RESID 391 (A): H 8.312 8.312 7.958 0.354 RESID 392 (T): N 106.369 106.369 109.008 -2.639 RESID 392 (T): HA 4.196 4.196 4.160 0.036 RESID 392 (T): CA 62.128 62.128 63.591 -1.463 RESID 392 (T): CB 69.100 69.100 68.870 0.230 RESID 392 (T): H 7.238 7.238 7.800 -0.562 RESID 393 (Q): N 121.193 121.193 120.378 0.815 RESID 393 (Q): HA 4.295 4.295 4.580 -0.285 RESID 393 (Q): CA 54.971 54.971 54.528 0.443 RESID 393 (Q): CB 29.130 29.130 31.860 -2.730 RESID 393 (Q): H 7.701 7.701 7.493 0.208 RESID 394 (D): N 121.430 121.430 122.689 -1.259 RESID 394 (D): HA 4.260 4.260 4.379 -0.119 RESID 394 (D): CA 55.700 55.700 55.825 -0.125 RESID 394 (D): CB 39.700 39.700 40.374 -0.674 RESID 394 (D): H 8.623 8.623 8.720 -0.097 RESID 395 (S): N 108.500 108.500 114.239 -5.739 RESID 395 (S): HA 4.293 4.293 4.236 0.057 RESID 395 (S): CA 56.340 56.340 58.993 -2.653 RESID 395 (S): CB 62.319 62.319 63.121 -0.802 RESID 395 (S): H 7.437 7.437 7.945 -0.508 RESID 396 (A): N 127.500 127.500 124.679 2.821 RESID 396 (A): HA 3.974 3.974 2.053 1.921 RESID 396 (A): CA 51.617 51.617 50.571 1.046 RESID 396 (A): CB 15.670 15.670 17.110 -1.440 RESID 396 (A): H 7.077 7.077 7.217 -0.140 RESID 397 (T): N 115.344 115.344 112.349 2.995 RESID 397 (T): HA 4.760 4.760 4.371 0.389 RESID 397 (T): CA 58.900 58.900 61.844 -2.945 RESID 397 (T): CB 70.600 70.600 70.893 -0.293 RESID 397 (T): H 7.802 7.802 7.583 0.219 RESID 398 (L): N 122.107 122.107 125.710 -3.603 RESID 398 (L): HA 4.402 4.402 4.226 0.176 RESID 398 (L): CA 57.949 57.949 58.489 -0.540 RESID 398 (L): CB 40.435 40.435 41.396 -0.961 RESID 398 (L): H 8.686 8.686 8.877 -0.191 RESID 399 (D): N 116.774 116.774 119.426 -2.652 RESID 399 (D): HA 4.340 4.340 4.332 0.008 RESID 399 (D): CA 57.209 57.209 57.916 -0.707 RESID 399 (D): CB 39.800 39.800 40.673 -0.873 RESID 399 (D): H 8.592 8.592 8.254 0.338 RESID 400 (A): N 123.457 123.457 122.126 1.331 RESID 400 (A): HA 4.265 4.265 4.287 -0.022 RESID 400 (A): CA 54.429 54.429 55.059 -0.630 RESID 400 (A): CB 17.800 17.800 18.658 -0.858 RESID 400 (A): H 8.285 8.285 7.985 0.300 RESID 401 (L): N 121.963 121.963 120.577 1.386 RESID 401 (L): HA 3.774 3.774 3.872 -0.098 RESID 401 (L): CA 57.306 57.306 57.851 -0.545 RESID 401 (L): CB 40.560 40.560 42.159 -1.599 RESID 401 (L): H 7.952 7.952 7.996 -0.044 RESID 402 (L): N 117.440 117.440 118.952 -1.512 RESID 402 (L): HA 3.837 3.837 3.838 -0.001 RESID 402 (L): CA 57.400 57.400 58.089 -0.688 RESID 402 (L): CB 39.700 39.700 41.318 -1.618 RESID 402 (L): H 8.633 8.633 8.521 0.112 RESID 403 (A): N 119.971 119.971 121.131 -1.160 RESID 403 (A): HA 3.993 3.993 3.934 0.059 RESID 403 (A): CA 54.500 54.500 55.119 -0.619 RESID 403 (A): CB 17.200 17.200 18.018 -0.818 RESID 403 (A): H 8.132 8.132 8.037 0.095 RESID 404 (A): N 121.297 121.297 121.246 0.051 RESID 404 (A): HA 3.815 3.815 3.991 -0.176 RESID 404 (A): CA 54.800 54.800 54.660 0.140 RESID 404 (A): CB 18.100 18.100 18.541 -0.441 RESID 404 (A): H 7.610 7.610 7.655 -0.045 RESID 405 (L): N 116.480 116.480 118.719 -2.239 RESID 405 (L): HA 3.853 3.853 3.780 0.073 RESID 405 (L): CA 56.591 56.591 57.998 -1.407 RESID 405 (L): CB 41.000 41.000 41.640 -0.640 RESID 405 (L): H 8.009 8.009 8.260 -0.251 RESID 406 (R): N 118.300 118.300 118.273 0.027 RESID 406 (R): HA 3.804 3.804 4.043 -0.239 RESID 406 (R): CA 59.650 59.650 59.385 0.265 RESID 406 (R): CB 29.300 29.300 29.711 -0.411 RESID 406 (R): H 7.983 7.983 8.056 -0.073 RESID 407 (R): N 120.307 120.307 118.633 1.674 RESID 407 (R): HA 4.085 4.085 4.204 -0.119 RESID 407 (R): CA 59.552 59.552 57.770 1.782 RESID 407 (R): CB 29.700 29.700 29.524 0.176 RESID 407 (R): H 7.916 7.916 7.530 0.386 RESID 408 (I): N 110.637 110.637 112.759 -2.122 RESID 408 (I): HA 4.530 4.530 4.377 0.153 RESID 408 (I): CA 60.500 60.500 60.526 -0.026 RESID 408 (I): CB 36.148 36.148 37.482 -1.334 RESID 408 (I): H 7.274 7.274 7.210 0.064 RESID 409 (Q): N 113.647 113.647 117.006 -3.359 RESID 409 (Q): HA 3.962 3.962 4.022 -0.060 RESID 409 (Q): CA 56.289 56.289 57.356 -1.067 RESID 409 (Q): CB 24.550 24.550 26.023 -1.472 RESID 409 (Q): H 7.714 7.714 7.679 0.035 RESID 410 (R): N 117.152 117.152 116.791 0.361 RESID 410 (R): HA 5.039 5.039 4.777 0.262 RESID 410 (R): CA 50.920 50.920 54.631 -3.711 RESID 410 (R): CB 26.600 26.600 30.550 -3.950 RESID 410 (R): H 8.029 8.029 8.118 -0.089 RESID 411 (A): N 123.065 123.065 122.694 0.371 RESID 411 (A): HA 3.854 3.854 3.924 -0.070 RESID 411 (A): CA 54.287 54.287 55.361 -1.074 RESID 411 (A): CB 17.691 17.691 18.445 -0.753 RESID 411 (A): H 8.121 8.121 8.515 -0.394 RESID 412 (D): N 116.575 116.575 117.704 -1.129 RESID 412 (D): HA 4.251 4.251 4.266 -0.015 RESID 412 (D): CA 55.566 55.566 56.792 -1.226 RESID 412 (D): CB 38.000 38.000 39.541 -1.541 RESID 412 (D): H 8.916 8.916 8.530 0.386 RESID 413 (L): N 120.881 120.881 120.674 0.207 RESID 413 (L): HA 4.134 4.134 4.191 -0.057 RESID 413 (L): CA 56.251 56.251 56.545 -0.294 RESID 413 (L): CB 41.190 41.190 42.173 -0.983 RESID 413 (L): H 7.497 7.497 7.759 -0.262 RESID 414 (V): N 117.403 117.403 119.620 -2.217 RESID 414 (V): HA 3.475 3.475 3.508 -0.033 RESID 414 (V): CA 65.682 65.682 67.271 -1.589 RESID 414 (V): CB 31.000 31.000 31.334 -0.334 RESID 414 (V): H 7.158 7.158 8.441 -1.283 RESID 415 (E): N 118.645 118.645 119.541 -0.896 RESID 415 (E): HA 3.957 3.957 3.969 -0.012 RESID 415 (E): CA 58.698 58.698 59.769 -1.071 RESID 415 (E): CB 28.535 28.535 29.505 -0.970 RESID 415 (E): H 8.023 8.023 7.843 0.180 RESID 416 (S): N 113.570 113.570 113.337 0.233 RESID 416 (S): HA 4.230 4.230 4.324 -0.094 RESID 416 (S): CA 60.774 60.774 60.693 0.081 RESID 416 (S): CB 62.641 62.641 63.467 -0.826 RESID 416 (S): H 7.668 7.668 7.617 0.051 RESID 417 (L): N 120.278 120.278 119.624 0.654 RESID 417 (L): HA 4.220 4.220 4.746 -0.526 RESID 417 (L): CA 55.974 55.974 55.542 0.432 RESID 417 (L): CB 42.477 42.477 42.618 -0.141 RESID 417 (L): H 7.727 7.727 7.531 0.196 RESID 418 (C): N 116.200 116.200 119.535 -3.335 RESID 418 (C): HA 4.490 4.490 4.202 0.288 RESID 418 (C): CA 59.010 59.010 60.716 -1.706 RESID 418 (C): CB 27.300 27.300 27.213 0.087 RESID 418 (C): H 7.855 7.855 8.416 -0.561 RESID 419 (S): N 116.680 116.680 116.147 0.533 RESID 419 (S): HA 4.402 4.402 4.124 0.278 RESID 419 (S): CA 58.284 58.284 61.926 -3.642 RESID 419 (S): CB 63.179 63.179 63.319 -0.140 RESID 419 (S): H 7.813 7.813 7.820 -0.007 RESID 420 (E): N 122.629 122.629 118.119 4.510 RESID 420 (E): HA 4.338 4.338 4.349 -0.011 RESID 420 (E): CA 56.021 56.021 57.648 -1.627 RESID 420 (E): CB 29.569 29.569 29.420 0.149 RESID 420 (E): H 8.456 8.456 8.419 0.037 RESID 421 (S): N 116.600 116.600 114.990 1.610 RESID 421 (S): HA 4.470 4.470 4.327 0.143 RESID 421 (S): CA 57.800 57.800 60.265 -2.465 RESID 421 (S): CB 63.180 63.180 63.522 -0.342 RESID 421 (S): H 8.321 8.321 7.832 0.489 RESID 422 (T): N 115.756 115.756 118.654 -2.898 RESID 422 (T): HA 4.331 4.331 4.490 -0.159 RESID 422 (T): CA 61.100 61.100 61.547 -0.447 RESID 422 (T): CB 69.000 69.000 69.058 -0.058 RESID 422 (T): H 8.144 8.144 7.862 0.282 RESID 423 (A): N 126.280 126.280 127.547 -1.267 RESID 423 (A): HA 4.369 4.369 4.175 0.194 RESID 423 (A): CA 52.060 52.060 52.363 -0.303 RESID 423 (A): CB 18.600 18.600 19.202 -0.602 RESID 423 (A): H 8.233 8.233 8.135 0.098 RESID 424 (T): N 113.047 113.047 113.359 -0.312 RESID 424 (T): HA 4.316 4.316 4.110 0.206 RESID 424 (T): CA 60.990 60.990 62.597 -1.607 RESID 424 (T): CB 69.200 69.200 68.502 0.698 RESID 424 (T): H 8.061 8.061 8.100 -0.039 RESID 425 (S): N 119.479 119.479 119.556 -0.077 RESID 425 (S): HA 4.755 4.755 4.470 0.285 RESID 425 (S): CA 55.720 55.720 57.111 -1.391 RESID 425 (S): CB 62.800 62.800 63.262 -0.462 RESID 425 (S): H 8.215 8.215 8.192 0.023 RESID 426 (P): HA 4.461 4.461 4.475 -0.014 RESID 426 (P): CA 62.851 62.851 63.171 -0.320 RESID 426 (P): CB 31.308 31.308 30.634 0.674 N HA C CA CB H RESID 336 (Y): 2.561 -0.130 ----- 0.266 -0.123 -0.056 RESID 337 (S): -1.177 -0.151 ----- -0.987 -0.352 0.683 RESID 338 (S): 0.249 0.130 ----- -1.073 0.137 -0.165 RESID 339 (L): 1.132 -0.006 ----- -0.543 -0.352 0.234 RESID 340 (P): ----- 0.087 ----- -0.731 -3.686 ----- RESID 341 (P): ----- -0.211 ----- -0.405 -0.404 ----- RESID 342 (A): -3.935 0.083 ----- -0.818 -0.433 0.185 RESID 343 (K): -0.909 0.312 ----- -3.098 -1.034 -0.369 RESID 344 (R): 0.358 -0.361 ----- 0.225 -0.761 -0.202 RESID 345 (E): -1.503 -0.197 ----- -0.775 -0.942 0.317 RESID 346 (E): -0.115 -0.234 ----- -0.131 -0.165 -1.012 RESID 347 (V): -0.070 -0.223 ----- -0.506 -0.491 -0.671 RESID 348 (E): -1.520 -0.552 ----- -0.069 -0.766 0.326 RESID 349 (K): -0.854 -0.111 ----- -0.603 -0.809 0.277 RESID 350 (L): 2.937 -0.180 ----- -0.622 -0.790 -0.117 RESID 351 (L): -3.093 0.116 ----- -0.666 -0.138 0.662 RESID 352 (N): 4.007 -0.046 ----- -0.400 0.211 0.660 RESID 353 (G): -1.396 ----- ----- -0.038 ----- 0.278 RESID 354 (S): -3.513 0.148 ----- 0.862 1.641 -0.062 RESID 355 (A): -2.738 0.402 ----- -0.801 -0.213 0.510 RESID 356 (G): 3.084 ----- ----- 0.607 ----- -0.077 RESID 357 (D): 2.240 0.178 ----- 0.541 -0.495 0.445 RESID 358 (T): 2.134 0.040 ----- -0.028 -0.577 0.138 RESID 359 (W): -1.588 -0.285 ----- 0.890 -0.740 0.099 RESID 360 (R): 1.276 -0.382 ----- -0.198 -0.732 -0.226 RESID 361 (H): 2.356 0.145 ----- -1.923 -0.548 -0.197 RESID 362 (L): 0.535 -0.105 ----- -0.771 -0.846 0.217 RESID 363 (A): -1.683 -0.119 ----- -0.512 0.002 0.016 RESID 364 (G): -1.998 ----- ----- -0.685 ----- -0.128 RESID 365 (E): 1.722 -0.053 ----- -0.159 -0.361 0.132 RESID 366 (L): -1.046 0.015 ----- -1.237 -1.825 -0.485 RESID 367 (G): -0.058 ----- ----- -0.157 ----- 0.128 RESID 368 (Y): -1.519 0.120 ----- -0.301 -1.120 -0.112 RESID 369 (Q): -0.729 0.168 ----- -1.430 -1.533 1.198 RESID 370 (P): ----- -0.215 ----- 0.859 -0.517 ----- RESID 371 (E): -0.707 0.033 ----- -0.432 -0.666 0.508 RESID 372 (H): 0.435 0.094 ----- -1.604 1.198 -0.228 RESID 373 (I): 0.881 -0.447 ----- 1.959 0.656 0.218 RESID 374 (D): -1.919 -0.042 ----- -1.074 -0.209 0.309 RESID 375 (S): 1.909 -0.012 ----- 0.247 -0.883 -0.079 RESID 376 (F): 0.194 0.096 ----- -0.716 -1.018 0.484 RESID 377 (T): -3.641 -0.460 ----- -0.852 0.415 -0.897 RESID 378 (H): -2.860 -0.024 ----- -0.690 -1.679 -0.475 RESID 379 (E): -1.114 -0.299 ----- -0.362 -2.276 -0.313 RESID 380 (A): -3.323 -0.242 ----- 0.835 -1.547 0.198 RESID 381 (C): -2.574 -0.259 ----- -1.353 -1.672 -0.352 RESID 382 (P): ----- -0.409 ----- 0.006 -0.470 ----- RESID 383 (V): -4.410 -0.256 ----- 0.096 -0.965 0.340 RESID 384 (R): 0.782 -0.351 ----- -0.591 -0.369 -0.193 RESID 385 (A): -0.722 -0.027 ----- -0.932 -0.725 0.007 RESID 386 (L): 1.340 -0.873 ----- -0.953 -1.101 -0.022 RESID 387 (L): -1.186 0.163 ----- -0.596 -1.251 0.277 RESID 388 (A): -1.368 0.061 ----- -1.083 -0.818 0.032 RESID 389 (S): -2.107 -0.017 ----- -0.938 -0.874 -0.887 RESID 390 (W): 1.164 -0.392 ----- 0.336 -2.245 0.594 RESID 391 (A): -4.632 -0.635 ----- -1.237 0.088 0.354 RESID 392 (T): -2.639 0.036 ----- -1.463 0.230 -0.562 RESID 393 (Q): 0.815 -0.285 ----- 0.443 -2.730 0.208 RESID 394 (D): -1.259 -0.119 ----- -0.125 -0.674 -0.097 RESID 395 (S): -5.739 0.057 ----- -2.653 -0.802 -0.508 RESID 396 (A): 2.821 1.921 ----- 1.046 -1.440 -0.140 RESID 397 (T): 2.995 0.389 ----- -2.945 -0.293 0.219 RESID 398 (L): -3.603 0.176 ----- -0.540 -0.961 -0.191 RESID 399 (D): -2.652 0.008 ----- -0.707 -0.873 0.338 RESID 400 (A): 1.331 -0.022 ----- -0.630 -0.858 0.300 RESID 401 (L): 1.386 -0.098 ----- -0.545 -1.599 -0.044 RESID 402 (L): -1.512 -0.001 ----- -0.688 -1.618 0.112 RESID 403 (A): -1.160 0.059 ----- -0.619 -0.818 0.095 RESID 404 (A): 0.051 -0.176 ----- 0.140 -0.441 -0.045 RESID 405 (L): -2.239 0.073 ----- -1.407 -0.640 -0.251 RESID 406 (R): 0.027 -0.239 ----- 0.265 -0.411 -0.073 RESID 407 (R): 1.674 -0.119 ----- 1.782 0.176 0.386 RESID 408 (I): -2.122 0.153 ----- -0.026 -1.334 0.064 RESID 409 (Q): -3.359 -0.060 ----- -1.067 -1.472 0.035 RESID 410 (R): 0.361 0.262 ----- -3.711 -3.950 -0.089 RESID 411 (A): 0.371 -0.070 ----- -1.074 -0.753 -0.394 RESID 412 (D): -1.129 -0.015 ----- -1.226 -1.541 0.386 RESID 413 (L): 0.207 -0.057 ----- -0.294 -0.983 -0.262 RESID 414 (V): -2.217 -0.033 ----- -1.589 -0.334 -1.283 RESID 415 (E): -0.896 -0.012 ----- -1.071 -0.970 0.180 RESID 416 (S): 0.233 -0.094 ----- 0.081 -0.826 0.051 RESID 417 (L): 0.654 -0.526 ----- 0.432 -0.141 0.196 RESID 418 (C): -3.335 0.288 ----- -1.706 0.087 -0.561 RESID 419 (S): 0.533 0.278 ----- -3.642 -0.140 -0.007 RESID 420 (E): 4.510 -0.011 ----- -1.627 0.149 0.037 RESID 421 (S): 1.610 0.143 ----- -2.465 -0.342 0.489 RESID 422 (T): -2.898 -0.159 ----- -0.447 -0.058 0.282 RESID 423 (A): -1.267 0.194 ----- -0.303 -0.602 0.098 RESID 424 (T): -0.312 0.206 ----- -1.607 0.698 -0.039 RESID 425 (S): -0.077 0.285 ----- -1.391 -0.462 0.023 RESID 426 (P): ----- -0.014 ----- -0.320 0.674 ----- DATA CS_STAT_INFO N RMS: 2.140 ppm Count: 87 Average Difference: 0.570 +/- 2.075 ppm DATA CS_STAT_INFO HA RMS: 0.316 ppm Count: 96 Average Difference: 0.020 +/- 0.317 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.165 ppm Count: 92 Average Difference: 0.615 +/- 0.995 ppm DATA CS_STAT_INFO CB RMS: 1.146 ppm Count: 88 Average Difference: 0.729 +/- 0.889 ppm DATA CS_STAT_INFO HN RMS: 0.391 ppm Count: 87 Average Difference: -0.015 +/- 0.393 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 335 (L): N 120.860 120.860 125.639 -4.779 RESID 335 (L): HA 4.203 4.203 4.298 -0.095 RESID 335 (L): CA 54.890 54.890 54.948 -0.058 RESID 335 (L): CB 40.860 40.860 43.197 -2.337 RESID 335 (L): H 8.289 8.289 8.439 -0.150 RESID 336 (Y): N 127.150 127.150 124.334 2.816 RESID 336 (Y): HA 4.042 4.042 4.206 -0.164 RESID 336 (Y): CA 61.360 61.360 61.266 0.094 RESID 336 (Y): CB 38.768 38.768 38.915 -0.147 RESID 336 (Y): H 9.027 9.027 8.963 0.064 RESID 337 (S): N 111.560 111.560 112.141 -0.581 RESID 337 (S): HA 3.926 3.926 4.141 -0.215 RESID 337 (S): CA 59.251 59.251 60.154 -0.903 RESID 337 (S): CB 62.235 62.235 62.605 -0.370 RESID 337 (S): H 9.318 9.318 8.516 0.802 RESID 338 (S): N 115.800 115.800 116.058 -0.258 RESID 338 (S): HA 4.465 4.465 4.364 0.101 RESID 338 (S): CA 58.120 58.120 58.878 -0.758 RESID 338 (S): CB 63.663 63.663 63.641 0.022 RESID 338 (S): H 7.459 7.459 7.706 -0.247 RESID 339 (L): N 123.972 123.972 123.221 0.751 RESID 339 (L): HA 4.366 4.366 4.283 0.083 RESID 339 (L): CA 52.936 52.936 53.555 -0.619 RESID 339 (L): CB 40.889 40.889 41.386 -0.497 RESID 339 (L): H 7.520 7.520 7.188 0.332 RESID 340 (P): HA 4.723 4.723 4.673 0.050 RESID 340 (P): CA 60.800 60.800 61.310 -0.510 RESID 340 (P): CB 27.300 27.300 31.159 -3.859 RESID 341 (P): HA 3.971 3.971 4.195 -0.224 RESID 341 (P): CA 65.204 65.204 65.545 -0.341 RESID 341 (P): CB 31.100 31.100 31.523 -0.423 RESID 342 (A): N 117.460 117.460 121.489 -4.029 RESID 342 (A): HA 4.125 4.125 4.094 0.031 RESID 342 (A): CA 54.529 54.529 55.125 -0.596 RESID 342 (A): CB 17.700 17.700 18.180 -0.480 RESID 342 (A): H 8.625 8.625 8.410 0.215 RESID 343 (K): N 117.364 117.364 118.765 -1.401 RESID 343 (K): HA 4.295 4.295 4.023 0.272 RESID 343 (K): CA 56.167 56.167 59.119 -2.952 RESID 343 (K): CB 30.889 30.889 31.961 -1.072 RESID 343 (K): H 7.254 7.254 7.653 -0.399 RESID 344 (R): N 118.680 118.680 118.339 0.341 RESID 344 (R): HA 3.850 3.850 4.239 -0.389 RESID 344 (R): CA 59.660 59.660 59.303 0.357 RESID 344 (R): CB 29.300 29.300 30.052 -0.752 RESID 344 (R): H 7.410 7.410 7.588 -0.178 RESID 345 (E): N 118.035 118.035 119.277 -1.242 RESID 345 (E): HA 3.926 3.926 4.058 -0.132 RESID 345 (E): CA 58.720 58.720 59.728 -1.008 RESID 345 (E): CB 28.600 28.600 29.413 -0.813 RESID 345 (E): H 8.267 8.267 7.725 0.542 RESID 346 (E): N 119.810 119.810 120.044 -0.234 RESID 346 (E): HA 3.950 3.950 4.079 -0.129 RESID 346 (E): CA 59.000 59.000 59.482 -0.482 RESID 346 (E): CB 29.113 29.113 29.496 -0.383 RESID 346 (E): H 7.444 7.444 8.033 -0.589 RESID 347 (V): N 119.540 119.540 117.527 2.013 RESID 347 (V): HA 3.470 3.470 3.750 -0.280 RESID 347 (V): CA 66.267 66.267 66.726 -0.459 RESID 347 (V): CB 30.800 30.800 31.100 -0.300 RESID 347 (V): H 7.938 7.938 8.609 -0.671 RESID 348 (E): N 118.250 118.250 119.260 -1.010 RESID 348 (E): HA 3.513 3.513 4.161 -0.648 RESID 348 (E): CA 59.609 59.609 59.152 0.457 RESID 348 (E): CB 28.620 28.620 29.526 -0.906 RESID 348 (E): H 8.094 8.094 7.609 0.485 RESID 349 (K): N 118.860 118.860 119.975 -1.115 RESID 349 (K): HA 3.948 3.948 4.041 -0.093 RESID 349 (K): CA 59.000 59.000 59.778 -0.778 RESID 349 (K): CB 31.809 31.809 32.649 -0.840 RESID 349 (K): H 8.319 8.319 8.284 0.035 RESID 350 (L): N 120.820 120.820 118.164 2.656 RESID 350 (L): HA 4.050 4.050 4.164 -0.114 RESID 350 (L): CA 56.954 56.954 57.620 -0.666 RESID 350 (L): CB 41.300 41.300 41.987 -0.687 RESID 350 (L): H 8.020 8.020 8.342 -0.322 RESID 351 (L): N 117.800 117.800 119.355 -1.555 RESID 351 (L): HA 4.020 4.020 3.987 0.033 RESID 351 (L): CA 56.700 56.700 57.384 -0.684 RESID 351 (L): CB 41.470 41.470 41.492 -0.022 RESID 351 (L): H 8.205 8.205 7.493 0.712 RESID 352 (N): N 118.847 118.847 116.407 2.440 RESID 352 (N): HA 4.487 4.487 4.559 -0.072 RESID 352 (N): CA 54.980 54.980 55.401 -0.421 RESID 352 (N): CB 38.660 38.660 38.642 0.018 RESID 352 (N): H 8.613 8.613 7.966 0.647 RESID 353 (G): N 104.836 104.836 104.828 0.008 RESID 353 (G): CA 45.100 45.100 44.884 0.216 RESID 353 (G): H 7.803 7.803 7.469 0.334 RESID 354 (S): N 115.370 115.370 116.749 -1.379 RESID 354 (S): HA 4.530 4.530 4.629 -0.099 RESID 354 (S): CA 58.317 58.317 56.068 2.249 RESID 354 (S): CB 63.678 63.678 62.510 1.168 RESID 354 (S): H 7.567 7.567 7.523 0.044 RESID 355 (A): N 124.206 124.206 131.581 -7.375 RESID 355 (A): HA 4.455 4.455 3.950 0.505 RESID 355 (A): CA 51.960 51.960 53.910 -1.950 RESID 355 (A): CB 18.545 18.545 17.819 0.726 RESID 355 (A): H 8.334 8.334 8.873 -0.539 RESID 356 (G): N 108.886 108.886 105.734 3.152 RESID 356 (G): CA 46.340 46.340 45.201 1.139 RESID 356 (G): H 8.613 8.613 8.439 0.174 RESID 357 (D): N 119.161 119.161 119.851 -0.690 RESID 357 (D): HA 4.490 4.490 4.360 0.130 RESID 357 (D): CA 53.700 53.700 53.859 -0.159 RESID 357 (D): CB 39.418 39.418 40.116 -0.698 RESID 357 (D): H 8.534 8.534 8.110 0.424 RESID 358 (T): N 116.000 116.000 116.219 -0.219 RESID 358 (T): HA 3.855 3.855 3.719 0.136 RESID 358 (T): CA 66.123 66.123 67.269 -1.146 RESID 358 (T): CB 67.860 67.860 68.722 -0.862 RESID 358 (T): H 7.864 7.864 8.015 -0.151 RESID 359 (W): N 118.670 118.670 119.459 -0.789 RESID 359 (W): HA 3.930 3.930 4.186 -0.256 RESID 359 (W): CA 59.500 59.500 58.951 0.549 RESID 359 (W): CB 26.859 26.859 27.651 -0.792 RESID 359 (W): H 8.287 8.287 8.154 0.133 RESID 360 (R): N 122.263 122.263 120.119 2.144 RESID 360 (R): HA 2.995 2.995 3.390 -0.395 RESID 360 (R): CA 58.797 58.797 59.127 -0.330 RESID 360 (R): CB 28.650 28.650 29.312 -0.662 RESID 360 (R): H 6.341 6.341 6.876 -0.535 RESID 361 (H): N 120.604 120.604 118.121 2.483 RESID 361 (H): HA 4.379 4.379 4.280 0.099 RESID 361 (H): CA 57.124 57.124 58.876 -1.752 RESID 361 (H): CB 29.551 29.551 30.020 -0.469 RESID 361 (H): H 7.370 7.370 7.578 -0.208 RESID 362 (L): N 120.734 120.734 120.407 0.327 RESID 362 (L): HA 3.750 3.750 3.864 -0.114 RESID 362 (L): CA 57.153 57.153 57.935 -0.782 RESID 362 (L): CB 40.886 40.886 41.613 -0.727 RESID 362 (L): H 8.365 8.365 7.845 0.520 RESID 363 (A): N 118.919 118.919 120.725 -1.806 RESID 363 (A): HA 3.824 3.824 3.893 -0.069 RESID 363 (A): CA 54.910 54.910 55.464 -0.554 RESID 363 (A): CB 18.000 18.000 17.954 0.046 RESID 363 (A): H 8.384 8.384 8.396 -0.012 RESID 364 (G): N 103.970 103.970 106.009 -2.039 RESID 364 (G): CA 46.452 46.452 47.092 -0.640 RESID 364 (G): H 7.679 7.679 7.728 -0.049 RESID 365 (E): N 122.387 122.387 119.951 2.436 RESID 365 (E): HA 4.250 4.250 4.269 -0.019 RESID 365 (E): CA 57.100 57.100 57.486 -0.386 RESID 365 (E): CB 29.043 29.043 29.352 -0.309 RESID 365 (E): H 7.724 7.724 7.710 0.014 RESID 366 (L): N 117.748 117.748 117.528 0.220 RESID 366 (L): HA 4.329 4.329 4.322 0.007 RESID 366 (L): CA 53.898 53.898 55.092 -1.194 RESID 366 (L): CB 40.569 40.569 42.038 -1.468 RESID 366 (L): H 7.813 7.813 8.249 -0.436 RESID 367 (G): N 105.744 105.744 105.547 0.197 RESID 367 (G): CA 44.900 44.900 45.134 -0.234 RESID 367 (G): H 7.636 7.636 7.380 0.256 RESID 368 (Y): N 119.550 119.550 120.135 -0.585 RESID 368 (Y): HA 4.450 4.450 4.309 0.141 RESID 368 (Y): CA 58.960 58.960 59.045 -0.085 RESID 368 (Y): CB 37.990 37.990 39.075 -1.085 RESID 368 (Y): H 7.958 7.958 7.866 0.092 RESID 369 (Q): N 123.108 123.108 123.254 -0.146 RESID 369 (Q): HA 4.600 4.600 4.417 0.183 RESID 369 (Q): CA 53.400 53.400 55.760 -2.360 RESID 369 (Q): CB 27.110 27.110 28.782 -1.672 RESID 369 (Q): H 9.767 9.767 8.655 1.112 RESID 370 (P): HA 4.057 4.057 4.350 -0.293 RESID 370 (P): CA 66.262 66.262 65.374 0.888 RESID 370 (P): CB 31.384 31.384 31.991 -0.607 RESID 371 (E): N 116.204 116.204 117.579 -1.375 RESID 371 (E): HA 4.111 4.111 4.005 0.106 RESID 371 (E): CA 58.661 58.661 59.578 -0.917 RESID 371 (E): CB 27.741 27.741 28.030 -0.289 RESID 371 (E): H 9.493 9.493 8.968 0.525 RESID 372 (H): N 120.310 120.310 119.146 1.164 RESID 372 (H): HA 4.425 4.425 4.259 0.166 RESID 372 (H): CA 57.070 57.070 59.629 -2.559 RESID 372 (H): CB 31.818 31.818 30.302 1.516 RESID 372 (H): H 7.424 7.424 7.648 -0.224 RESID 373 (I): N 120.390 120.390 120.478 -0.088 RESID 373 (I): HA 3.708 3.708 4.059 -0.351 RESID 373 (I): CA 65.480 65.480 65.835 -0.355 RESID 373 (I): CB 37.329 37.329 37.850 -0.521 RESID 373 (I): H 7.950 7.950 7.729 0.221 RESID 374 (D): N 117.990 117.990 120.730 -2.740 RESID 374 (D): HA 4.508 4.508 4.546 -0.038 RESID 374 (D): CA 56.504 56.504 57.416 -0.912 RESID 374 (D): CB 40.175 40.175 40.395 -0.220 RESID 374 (D): H 8.142 8.142 8.040 0.102 RESID 375 (S): N 115.373 115.373 115.188 0.185 RESID 375 (S): HA 4.207 4.207 4.119 0.088 RESID 375 (S): CA 60.962 60.962 60.865 0.097 RESID 375 (S): CB 61.999 61.999 63.126 -1.127 RESID 375 (S): H 7.485 7.485 8.093 -0.608 RESID 376 (F): N 120.335 120.335 117.072 3.263 RESID 376 (F): HA 4.503 4.503 4.473 0.030 RESID 376 (F): CA 58.170 58.170 58.779 -0.609 RESID 376 (F): CB 37.729 37.729 39.290 -1.561 RESID 376 (F): H 7.787 7.787 7.844 -0.057 RESID 377 (T): N 110.175 110.175 113.556 -3.381 RESID 377 (T): HA 3.908 3.908 4.324 -0.416 RESID 377 (T): CA 64.888 64.888 65.770 -0.882 RESID 377 (T): CB 68.990 68.990 68.537 0.452 RESID 377 (T): H 7.777 7.777 8.707 -0.930 RESID 378 (H): N 116.164 116.164 119.903 -3.739 RESID 378 (H): HA 4.630 4.630 4.697 -0.067 RESID 378 (H): CA 55.189 55.189 56.841 -1.652 RESID 378 (H): CB 28.700 28.700 30.492 -1.792 RESID 378 (H): H 7.473 7.473 7.968 -0.495 RESID 379 (E): N 119.465 119.465 120.578 -1.113 RESID 379 (E): HA 4.194 4.194 4.442 -0.248 RESID 379 (E): CA 54.632 54.632 55.301 -0.669 RESID 379 (E): CB 29.247 29.247 31.552 -2.305 RESID 379 (E): H 7.229 7.229 7.630 -0.401 RESID 380 (A): N 123.121 123.121 125.918 -2.797 RESID 380 (A): HA 3.983 3.983 4.211 -0.228 RESID 380 (A): CA 54.134 54.134 53.606 0.528 RESID 380 (A): CB 17.480 17.480 18.829 -1.349 RESID 380 (A): H 8.624 8.624 8.412 0.212 RESID 381 (C): N 114.618 114.618 117.419 -2.801 RESID 381 (C): HA 4.650 4.650 4.721 -0.070 RESID 381 (C): CA 54.700 54.700 55.956 -1.256 RESID 381 (C): CB 26.580 26.580 28.006 -1.426 RESID 381 (C): H 7.962 7.962 7.997 -0.035 RESID 382 (P): HA 3.530 3.530 4.182 -0.652 RESID 382 (P): CA 65.150 65.150 64.675 0.475 RESID 382 (P): CB 30.400 30.400 31.121 -0.721 RESID 383 (V): N 114.288 114.288 119.172 -4.884 RESID 383 (V): HA 3.250 3.250 3.312 -0.062 RESID 383 (V): CA 65.300 65.300 65.346 -0.046 RESID 383 (V): CB 30.489 30.489 31.410 -0.921 RESID 383 (V): H 7.935 7.935 7.470 0.465 RESID 384 (R): N 120.700 120.700 119.510 1.190 RESID 384 (R): HA 3.782 3.782 4.147 -0.365 RESID 384 (R): CA 58.700 58.700 59.073 -0.373 RESID 384 (R): CB 29.545 29.545 29.660 -0.115 RESID 384 (R): H 7.253 7.253 7.464 -0.211 RESID 385 (A): N 121.849 121.849 122.498 -0.649 RESID 385 (A): HA 4.010 4.010 4.112 -0.102 RESID 385 (A): CA 54.015 54.015 54.736 -0.722 RESID 385 (A): CB 17.600 17.600 18.065 -0.465 RESID 385 (A): H 7.371 7.371 7.375 -0.004 RESID 386 (L): N 120.978 120.978 119.923 1.055 RESID 386 (L): HA 2.817 2.817 3.608 -0.791 RESID 386 (L): CA 56.800 56.800 57.746 -0.946 RESID 386 (L): CB 40.600 40.600 41.589 -0.989 RESID 386 (L): H 7.999 7.999 8.008 -0.009 RESID 387 (L): N 117.377 117.377 118.264 -0.887 RESID 387 (L): HA 4.040 4.040 3.881 0.159 RESID 387 (L): CA 57.390 57.390 57.878 -0.488 RESID 387 (L): CB 40.200 40.200 41.295 -1.095 RESID 387 (L): H 7.973 7.973 7.725 0.248 RESID 388 (A): N 120.700 120.700 122.148 -1.448 RESID 388 (A): HA 4.110 4.110 4.043 0.067 RESID 388 (A): CA 54.162 54.162 55.181 -1.019 RESID 388 (A): CB 17.437 17.437 18.190 -0.753 RESID 388 (A): H 8.086 8.086 8.021 0.065 RESID 389 (S): N 111.963 111.963 114.335 -2.372 RESID 389 (S): HA 4.386 4.386 4.356 0.030 RESID 389 (S): CA 59.878 59.878 61.088 -1.210 RESID 389 (S): CB 62.639 62.639 63.534 -0.895 RESID 389 (S): H 7.446 7.446 8.212 -0.766 RESID 390 (W): N 125.600 125.600 125.068 0.532 RESID 390 (W): HA 4.319 4.319 4.562 -0.243 RESID 390 (W): CA 60.946 60.946 61.049 -0.103 RESID 390 (W): CB 27.482 27.482 29.376 -1.894 RESID 390 (W): H 9.032 9.032 8.752 0.280 RESID 391 (A): N 114.481 114.481 118.748 -4.267 RESID 391 (A): HA 3.583 3.583 4.146 -0.563 RESID 391 (A): CA 52.859 52.859 53.892 -1.034 RESID 391 (A): CB 18.590 18.590 18.162 0.428 RESID 391 (A): H 8.312 8.312 8.038 0.274 RESID 392 (T): N 106.369 106.369 113.152 -6.783 RESID 392 (T): HA 4.196 4.196 4.200 -0.004 RESID 392 (T): CA 62.128 62.128 63.980 -1.852 RESID 392 (T): CB 69.100 69.100 69.199 -0.099 RESID 392 (T): H 7.238 7.238 7.623 -0.385 RESID 393 (Q): N 121.193 121.193 119.089 2.104 RESID 393 (Q): HA 4.295 4.295 4.596 -0.301 RESID 393 (Q): CA 54.971 54.971 54.245 0.726 RESID 393 (Q): CB 29.130 29.130 31.445 -2.315 RESID 393 (Q): H 7.701 7.701 7.512 0.189 RESID 394 (D): N 121.430 121.430 121.878 -0.448 RESID 394 (D): HA 4.260 4.260 4.343 -0.083 RESID 394 (D): CA 55.700 55.700 56.315 -0.615 RESID 394 (D): CB 39.700 39.700 40.579 -0.879 RESID 394 (D): H 8.623 8.623 8.690 -0.067 RESID 395 (S): N 108.500 108.500 114.227 -5.727 RESID 395 (S): HA 4.293 4.293 4.180 0.113 RESID 395 (S): CA 56.340 56.340 59.413 -3.073 RESID 395 (S): CB 62.319 62.319 62.925 -0.606 RESID 395 (S): H 7.437 7.437 7.991 -0.554 RESID 396 (A): N 127.500 127.500 124.737 2.763 RESID 396 (A): HA 3.974 3.974 2.029 1.945 RESID 396 (A): CA 51.617 51.617 50.543 1.074 RESID 396 (A): CB 15.670 15.670 17.131 -1.461 RESID 396 (A): H 7.077 7.077 7.214 -0.137 RESID 397 (T): N 115.344 115.344 112.283 3.061 RESID 397 (T): HA 4.760 4.760 4.386 0.374 RESID 397 (T): CA 58.900 58.900 61.778 -2.877 RESID 397 (T): CB 70.600 70.600 70.768 -0.168 RESID 397 (T): H 7.802 7.802 7.532 0.270 RESID 398 (L): N 122.107 122.107 125.660 -3.553 RESID 398 (L): HA 4.402 4.402 4.179 0.223 RESID 398 (L): CA 57.949 57.949 58.698 -0.749 RESID 398 (L): CB 40.435 40.435 41.169 -0.734 RESID 398 (L): H 8.686 8.686 9.170 -0.484 RESID 399 (D): N 116.774 116.774 119.162 -2.388 RESID 399 (D): HA 4.340 4.340 4.350 -0.010 RESID 399 (D): CA 57.209 57.209 57.734 -0.525 RESID 399 (D): CB 39.800 39.800 40.683 -0.883 RESID 399 (D): H 8.592 8.592 8.478 0.114 RESID 400 (A): N 123.457 123.457 122.026 1.431 RESID 400 (A): HA 4.265 4.265 4.330 -0.065 RESID 400 (A): CA 54.429 54.429 54.920 -0.491 RESID 400 (A): CB 17.800 17.800 18.762 -0.962 RESID 400 (A): H 8.285 8.285 7.752 0.533 RESID 401 (L): N 121.963 121.963 120.758 1.205 RESID 401 (L): HA 3.774 3.774 3.885 -0.111 RESID 401 (L): CA 57.306 57.306 57.936 -0.630 RESID 401 (L): CB 40.560 40.560 42.224 -1.664 RESID 401 (L): H 7.952 7.952 8.123 -0.172 RESID 402 (L): N 117.440 117.440 118.043 -0.603 RESID 402 (L): HA 3.837 3.837 3.883 -0.046 RESID 402 (L): CA 57.400 57.400 57.930 -0.530 RESID 402 (L): CB 39.700 39.700 41.294 -1.594 RESID 402 (L): H 8.633 8.633 8.701 -0.068 RESID 403 (A): N 119.971 119.971 121.522 -1.551 RESID 403 (A): HA 3.993 3.993 3.942 0.051 RESID 403 (A): CA 54.500 54.500 55.104 -0.604 RESID 403 (A): CB 17.200 17.200 17.941 -0.741 RESID 403 (A): H 8.132 8.132 7.628 0.504 RESID 404 (A): N 121.297 121.297 121.360 -0.063 RESID 404 (A): HA 3.815 3.815 3.979 -0.164 RESID 404 (A): CA 54.800 54.800 54.712 0.089 RESID 404 (A): CB 18.100 18.100 18.505 -0.405 RESID 404 (A): H 7.610 7.610 7.651 -0.041 RESID 405 (L): N 116.480 116.480 118.987 -2.507 RESID 405 (L): HA 3.853 3.853 3.820 0.033 RESID 405 (L): CA 56.591 56.591 57.994 -1.403 RESID 405 (L): CB 41.000 41.000 41.648 -0.648 RESID 405 (L): H 8.009 8.009 8.391 -0.382 RESID 406 (R): N 118.300 118.300 118.746 -0.446 RESID 406 (R): HA 3.804 3.804 4.022 -0.218 RESID 406 (R): CA 59.650 59.650 58.916 0.734 RESID 406 (R): CB 29.300 29.300 29.673 -0.373 RESID 406 (R): H 7.983 7.983 8.068 -0.085 RESID 407 (R): N 120.307 120.307 119.211 1.096 RESID 407 (R): HA 4.085 4.085 4.139 -0.054 RESID 407 (R): CA 59.552 59.552 58.248 1.304 RESID 407 (R): CB 29.700 29.700 29.745 -0.045 RESID 407 (R): H 7.916 7.916 7.744 0.172 RESID 408 (I): N 110.637 110.637 112.653 -2.016 RESID 408 (I): HA 4.530 4.530 4.435 0.095 RESID 408 (I): CA 60.500 60.500 60.321 0.179 RESID 408 (I): CB 36.148 36.148 37.364 -1.216 RESID 408 (I): H 7.274 7.274 7.272 0.002 RESID 409 (Q): N 113.647 113.647 116.207 -2.560 RESID 409 (Q): HA 3.962 3.962 3.968 -0.006 RESID 409 (Q): CA 56.289 56.289 57.259 -0.970 RESID 409 (Q): CB 24.550 24.550 26.027 -1.477 RESID 409 (Q): H 7.714 7.714 7.636 0.078 RESID 410 (R): N 117.152 117.152 117.413 -0.261 RESID 410 (R): HA 5.039 5.039 4.801 0.238 RESID 410 (R): CA 50.920 50.920 53.922 -3.002 RESID 410 (R): CB 26.600 26.600 30.284 -3.684 RESID 410 (R): H 8.029 8.029 8.133 -0.104 RESID 411 (A): N 123.065 123.065 122.874 0.191 RESID 411 (A): HA 3.854 3.854 3.897 -0.043 RESID 411 (A): CA 54.287 54.287 55.525 -1.238 RESID 411 (A): CB 17.691 17.691 18.538 -0.848 RESID 411 (A): H 8.121 8.121 8.439 -0.318 RESID 412 (D): N 116.575 116.575 117.933 -1.358 RESID 412 (D): HA 4.251 4.251 4.301 -0.050 RESID 412 (D): CA 55.566 55.566 56.540 -0.974 RESID 412 (D): CB 38.000 38.000 39.628 -1.628 RESID 412 (D): H 8.916 8.916 8.417 0.499 RESID 413 (L): N 120.881 120.881 120.956 -0.075 RESID 413 (L): HA 4.134 4.134 4.036 0.098 RESID 413 (L): CA 56.251 56.251 57.019 -0.768 RESID 413 (L): CB 41.190 41.190 42.058 -0.868 RESID 413 (L): H 7.497 7.497 7.367 0.130 RESID 414 (V): N 117.403 117.403 119.173 -1.770 RESID 414 (V): HA 3.475 3.475 3.492 -0.017 RESID 414 (V): CA 65.682 65.682 67.351 -1.669 RESID 414 (V): CB 31.000 31.000 31.238 -0.238 RESID 414 (V): H 7.158 7.158 8.385 -1.227 RESID 415 (E): N 118.645 118.645 119.769 -1.124 RESID 415 (E): HA 3.957 3.957 3.932 0.025 RESID 415 (E): CA 58.698 58.698 59.836 -1.138 RESID 415 (E): CB 28.535 28.535 29.392 -0.857 RESID 415 (E): H 8.023 8.023 7.841 0.182 RESID 416 (S): N 113.570 113.570 114.914 -1.344 RESID 416 (S): HA 4.230 4.230 4.192 0.038 RESID 416 (S): CA 60.774 60.774 61.506 -0.732 RESID 416 (S): CB 62.641 62.641 63.361 -0.720 RESID 416 (S): H 7.668 7.668 7.583 0.085 RESID 417 (L): N 120.278 120.278 120.729 -0.451 RESID 417 (L): HA 4.220 4.220 4.238 -0.018 RESID 417 (L): CA 55.974 55.974 56.952 -0.978 RESID 417 (L): CB 42.477 42.477 42.259 0.218 RESID 417 (L): H 7.727 7.727 7.644 0.083 RESID 418 (C): N 116.200 116.200 119.344 -3.144 RESID 418 (C): HA 4.490 4.490 3.944 0.546 RESID 418 (C): CA 59.010 59.010 63.044 -4.034 RESID 418 (C): CB 27.300 27.300 27.261 0.039 RESID 418 (C): H 7.855 7.855 8.729 -0.874 RESID 419 (S): N 116.680 116.680 114.591 2.089 RESID 419 (S): HA 4.402 4.402 4.181 0.221 RESID 419 (S): CA 58.284 58.284 61.275 -2.990 RESID 419 (S): CB 63.179 63.179 63.082 0.097 RESID 419 (S): H 7.813 7.813 7.819 -0.006 RESID 420 (E): N 122.629 122.629 120.087 2.542 RESID 420 (E): HA 4.338 4.338 4.378 -0.040 RESID 420 (E): CA 56.021 56.021 56.956 -0.935 RESID 420 (E): CB 29.569 29.569 30.198 -0.629 RESID 420 (E): H 8.456 8.456 7.693 0.763 RESID 421 (S): N 116.600 116.600 115.732 0.868 RESID 421 (S): HA 4.470 4.470 4.417 0.053 RESID 421 (S): CA 57.800 57.800 58.397 -0.597 RESID 421 (S): CB 63.180 63.180 62.770 0.410 RESID 421 (S): H 8.321 8.321 7.752 0.569 RESID 422 (T): N 115.756 115.756 115.875 -0.119 RESID 422 (T): HA 4.331 4.331 4.524 -0.193 RESID 422 (T): CA 61.100 61.100 59.795 1.304 RESID 422 (T): CB 69.000 69.000 69.325 -0.325 RESID 422 (T): H 8.144 8.144 7.576 0.568 RESID 423 (A): N 126.280 126.280 128.398 -2.118 RESID 423 (A): HA 4.369 4.369 4.283 0.086 RESID 423 (A): CA 52.060 52.060 52.927 -0.867 RESID 423 (A): CB 18.600 18.600 19.058 -0.458 RESID 423 (A): H 8.233 8.233 8.313 -0.080 RESID 424 (T): N 113.047 113.047 112.650 0.397 RESID 424 (T): HA 4.316 4.316 4.401 -0.085 RESID 424 (T): CA 60.990 60.990 62.161 -1.171 RESID 424 (T): CB 69.200 69.200 69.558 -0.358 RESID 424 (T): H 8.061 8.061 8.628 -0.567 RESID 425 (S): N 119.479 119.479 117.019 2.460 RESID 425 (S): HA 4.755 4.755 4.760 -0.005 RESID 425 (S): CA 55.720 55.720 57.130 -1.411 RESID 425 (S): CB 62.800 62.800 64.101 -1.301 RESID 425 (S): H 8.215 8.215 7.916 0.299 RESID 426 (P): HA 4.461 4.461 4.656 -0.195 RESID 426 (P): CA 62.851 62.851 63.178 -0.327 RESID 426 (P): CB 31.308 31.308 31.954 -0.646 N HA C CA CB H RESID 336 (Y): 2.816 -0.164 ----- 0.094 -0.147 0.064 RESID 337 (S): -0.581 -0.215 ----- -0.903 -0.370 0.802 RESID 338 (S): -0.258 0.101 ----- -0.758 0.022 -0.247 RESID 339 (L): 0.751 0.083 ----- -0.619 -0.497 0.332 RESID 340 (P): ----- 0.050 ----- -0.510 -3.859 ----- RESID 341 (P): ----- -0.224 ----- -0.341 -0.423 ----- RESID 342 (A): -4.029 0.031 ----- -0.596 -0.480 0.215 RESID 343 (K): -1.401 0.272 ----- -2.952 -1.072 -0.399 RESID 344 (R): 0.341 -0.389 ----- 0.357 -0.752 -0.178 RESID 345 (E): -1.242 -0.132 ----- -1.008 -0.813 0.542 RESID 346 (E): -0.234 -0.129 ----- -0.482 -0.383 -0.589 RESID 347 (V): 2.013 -0.280 ----- -0.459 -0.300 -0.671 RESID 348 (E): -1.010 -0.648 ----- 0.457 -0.906 0.485 RESID 349 (K): -1.115 -0.093 ----- -0.778 -0.840 0.035 RESID 350 (L): 2.656 -0.114 ----- -0.666 -0.687 -0.322 RESID 351 (L): -1.555 0.033 ----- -0.684 -0.022 0.712 RESID 352 (N): 2.440 -0.072 ----- -0.421 0.018 0.647 RESID 353 (G): 0.008 ----- ----- 0.216 ----- 0.334 RESID 354 (S): -1.379 -0.099 ----- 2.249 1.168 0.044 RESID 355 (A): -7.375 0.505 ----- -1.950 0.726 -0.539 RESID 356 (G): 3.152 ----- ----- 1.139 ----- 0.174 RESID 357 (D): -0.690 0.130 ----- -0.159 -0.698 0.424 RESID 358 (T): -0.219 0.136 ----- -1.146 -0.862 -0.151 RESID 359 (W): -0.789 -0.256 ----- 0.549 -0.792 0.133 RESID 360 (R): 2.144 -0.395 ----- -0.330 -0.662 -0.535 RESID 361 (H): 2.483 0.099 ----- -1.752 -0.469 -0.208 RESID 362 (L): 0.327 -0.114 ----- -0.782 -0.727 0.520 RESID 363 (A): -1.806 -0.069 ----- -0.554 0.046 -0.012 RESID 364 (G): -2.039 ----- ----- -0.640 ----- -0.049 RESID 365 (E): 2.436 -0.019 ----- -0.386 -0.309 0.014 RESID 366 (L): 0.220 0.007 ----- -1.194 -1.468 -0.436 RESID 367 (G): 0.197 ----- ----- -0.234 ----- 0.256 RESID 368 (Y): -0.585 0.141 ----- -0.085 -1.085 0.092 RESID 369 (Q): -0.146 0.183 ----- -2.360 -1.672 1.112 RESID 370 (P): ----- -0.293 ----- 0.888 -0.607 ----- RESID 371 (E): -1.375 0.106 ----- -0.917 -0.289 0.525 RESID 372 (H): 1.164 0.166 ----- -2.559 1.516 -0.224 RESID 373 (I): -0.088 -0.351 ----- -0.355 -0.521 0.221 RESID 374 (D): -2.740 -0.038 ----- -0.912 -0.220 0.102 RESID 375 (S): 0.185 0.088 ----- 0.097 -1.127 -0.608 RESID 376 (F): 3.263 0.030 ----- -0.609 -1.561 -0.057 RESID 377 (T): -3.381 -0.416 ----- -0.882 0.452 -0.930 RESID 378 (H): -3.739 -0.067 ----- -1.652 -1.792 -0.495 RESID 379 (E): -1.113 -0.248 ----- -0.669 -2.305 -0.401 RESID 380 (A): -2.797 -0.228 ----- 0.528 -1.349 0.212 RESID 381 (C): -2.801 -0.070 ----- -1.256 -1.426 -0.035 RESID 382 (P): ----- -0.652 ----- 0.475 -0.721 ----- RESID 383 (V): -4.884 -0.062 ----- -0.046 -0.921 0.465 RESID 384 (R): 1.190 -0.365 ----- -0.373 -0.115 -0.211 RESID 385 (A): -0.649 -0.102 ----- -0.722 -0.465 -0.004 RESID 386 (L): 1.055 -0.791 ----- -0.946 -0.989 -0.009 RESID 387 (L): -0.887 0.159 ----- -0.488 -1.095 0.248 RESID 388 (A): -1.448 0.067 ----- -1.019 -0.753 0.065 RESID 389 (S): -2.372 0.030 ----- -1.210 -0.895 -0.766 RESID 390 (W): 0.532 -0.243 ----- -0.103 -1.894 0.280 RESID 391 (A): -4.267 -0.563 ----- -1.034 0.428 0.274 RESID 392 (T): -6.783 -0.004 ----- -1.852 -0.099 -0.385 RESID 393 (Q): 2.104 -0.301 ----- 0.726 -2.315 0.189 RESID 394 (D): -0.448 -0.083 ----- -0.615 -0.879 -0.067 RESID 395 (S): -5.727 0.113 ----- -3.073 -0.606 -0.554 RESID 396 (A): 2.763 1.945 ----- 1.074 -1.461 -0.137 RESID 397 (T): 3.061 0.374 ----- -2.877 -0.168 0.270 RESID 398 (L): -3.553 0.223 ----- -0.749 -0.734 -0.484 RESID 399 (D): -2.388 -0.010 ----- -0.525 -0.883 0.114 RESID 400 (A): 1.431 -0.065 ----- -0.491 -0.962 0.533 RESID 401 (L): 1.205 -0.111 ----- -0.630 -1.664 -0.172 RESID 402 (L): -0.603 -0.046 ----- -0.530 -1.594 -0.068 RESID 403 (A): -1.551 0.051 ----- -0.604 -0.741 0.504 RESID 404 (A): -0.063 -0.164 ----- 0.089 -0.405 -0.041 RESID 405 (L): -2.507 0.033 ----- -1.403 -0.648 -0.382 RESID 406 (R): -0.446 -0.218 ----- 0.734 -0.373 -0.085 RESID 407 (R): 1.096 -0.054 ----- 1.304 -0.045 0.172 RESID 408 (I): -2.016 0.095 ----- 0.179 -1.216 0.002 RESID 409 (Q): -2.560 -0.006 ----- -0.970 -1.477 0.078 RESID 410 (R): -0.261 0.238 ----- -3.002 -3.684 -0.104 RESID 411 (A): 0.191 -0.043 ----- -1.238 -0.848 -0.318 RESID 412 (D): -1.358 -0.050 ----- -0.974 -1.628 0.499 RESID 413 (L): -0.075 0.098 ----- -0.768 -0.868 0.130 RESID 414 (V): -1.770 -0.017 ----- -1.669 -0.238 -1.227 RESID 415 (E): -1.124 0.025 ----- -1.138 -0.857 0.182 RESID 416 (S): -1.344 0.038 ----- -0.732 -0.720 0.085 RESID 417 (L): -0.451 -0.018 ----- -0.978 0.218 0.083 RESID 418 (C): -3.144 0.546 ----- -4.034 0.039 -0.874 RESID 419 (S): 2.089 0.221 ----- -2.990 0.097 -0.006 RESID 420 (E): 2.542 -0.040 ----- -0.935 -0.629 0.763 RESID 421 (S): 0.868 0.053 ----- -0.597 0.410 0.569 RESID 422 (T): -0.119 -0.193 ----- 1.304 -0.325 0.568 RESID 423 (A): -2.118 0.086 ----- -0.867 -0.458 -0.080 RESID 424 (T): 0.397 -0.085 ----- -1.171 -0.358 -0.567 RESID 425 (S): 2.460 -0.005 ----- -1.411 -1.301 0.299 RESID 426 (P): ----- -0.195 ----- -0.327 -0.646 ----- DATA CS_STAT_INFO N RMS: 2.317 ppm Count: 87 Average Difference: 0.628 +/- 2.243 ppm DATA CS_STAT_INFO HA RMS: 0.315 ppm Count: 96 Average Difference: 0.007 +/- 0.317 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.232 ppm Count: 92 Average Difference: 0.687 +/- 1.029 ppm DATA CS_STAT_INFO CB RMS: 1.111 ppm Count: 88 Average Difference: 0.743 +/- 0.830 ppm DATA CS_STAT_INFO HN RMS: 0.419 ppm Count: 87 Average Difference: -0.007 +/- 0.421 ppm