For BMRB entry 18535: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 365 (S): C 174.340 174.340 173.612 0.728 RESID 365 (S): CA 58.460 58.460 57.684 0.776 RESID 365 (S): CB 63.780 63.780 63.027 0.753 RESID 366 (L): N 124.110 124.110 126.507 -2.397 RESID 366 (L): HA 4.430 4.430 4.706 -0.276 RESID 366 (L): C 176.490 176.490 176.406 0.084 RESID 366 (L): CA 55.810 55.810 54.488 1.322 RESID 366 (L): CB 43.060 43.060 44.218 -1.158 RESID 366 (L): H 8.320 8.320 7.881 0.439 RESID 367 (D): N 122.580 122.580 121.850 0.730 RESID 367 (D): HA 4.710 4.710 4.841 -0.131 RESID 367 (D): C 176.160 176.160 175.727 0.433 RESID 367 (D): CA 53.960 53.960 53.532 0.427 RESID 367 (D): CB 40.420 40.420 42.079 -1.659 RESID 367 (D): H 8.440 8.440 8.415 0.025 RESID 368 (M): N 121.430 121.430 119.512 1.918 RESID 368 (M): HA 4.420 4.420 4.516 -0.096 RESID 368 (M): C 176.420 176.420 175.862 0.558 RESID 368 (M): CA 55.440 55.440 57.158 -1.718 RESID 368 (M): CB 31.950 31.950 33.951 -2.001 RESID 368 (M): H 8.260 8.260 8.311 -0.051 RESID 369 (N): N 118.940 118.940 116.065 2.875 RESID 369 (N): HA 4.710 4.710 4.962 -0.252 RESID 369 (N): C 176.220 176.220 174.485 1.735 RESID 369 (N): CA 52.850 52.850 52.340 0.510 RESID 369 (N): CB 39.300 39.300 39.130 0.170 RESID 369 (N): H 8.250 8.250 8.078 0.172 RESID 370 (A): N 122.770 122.770 125.472 -2.702 RESID 370 (A): HA 3.970 3.970 4.238 -0.268 RESID 370 (A): C 179.140 179.140 178.317 0.823 RESID 370 (A): CA 56.390 56.390 54.778 1.612 RESID 370 (A): CB 20.180 20.180 19.196 0.984 RESID 370 (A): H 8.310 8.310 8.457 -0.147 RESID 371 (K): N 114.270 114.270 120.072 -5.802 RESID 371 (K): HA 3.870 3.870 4.267 -0.397 RESID 371 (K): C 180.460 180.460 178.678 1.782 RESID 371 (K): CA 60.260 60.260 58.757 1.503 RESID 371 (K): CB 32.080 32.080 31.618 0.462 RESID 371 (K): H 7.920 7.920 8.447 -0.527 RESID 372 (R): N 121.090 121.090 120.234 0.856 RESID 372 (R): HA 4.090 4.090 4.264 -0.174 RESID 372 (R): C 179.210 179.210 178.334 0.876 RESID 372 (R): CA 59.110 59.110 58.802 0.308 RESID 372 (R): CB 29.810 29.810 29.681 0.129 RESID 372 (R): H 7.630 7.630 8.180 -0.549 RESID 373 (Q): N 121.420 121.420 120.046 1.374 RESID 373 (Q): HA 4.070 4.070 4.066 0.004 RESID 373 (Q): C 178.770 178.770 178.425 0.345 RESID 373 (Q): CA 58.850 58.850 59.186 -0.336 RESID 373 (Q): CB 28.470 28.470 28.379 0.091 RESID 373 (Q): H 8.500 8.500 7.728 0.772 RESID 374 (L): N 119.830 119.830 120.647 -0.817 RESID 374 (L): HA 4.030 4.030 4.016 0.014 RESID 374 (L): C 178.010 178.010 178.646 -0.636 RESID 374 (L): CA 58.720 58.720 58.661 0.059 RESID 374 (L): CB 42.000 42.000 41.297 0.703 RESID 374 (L): H 8.380 8.380 8.882 -0.502 RESID 375 (Y): N 118.100 118.100 118.894 -0.794 RESID 375 (Y): HA 3.550 3.550 4.101 -0.551 RESID 375 (Y): C 178.640 178.640 178.825 -0.185 RESID 375 (Y): CA 62.430 62.430 60.454 1.976 RESID 375 (Y): CB 38.090 38.090 37.760 0.330 RESID 375 (Y): H 7.860 7.860 7.998 -0.138 RESID 376 (S): N 114.880 114.880 114.969 -0.089 RESID 376 (S): HA 4.240 4.240 4.032 0.208 RESID 376 (S): C 175.730 175.730 176.147 -0.417 RESID 376 (S): CA 61.560 61.560 61.570 -0.010 RESID 376 (S): CB 62.850 62.850 63.275 -0.425 RESID 376 (S): H 8.450 8.450 7.804 0.646 RESID 377 (L): N 120.780 120.780 121.839 -1.059 RESID 377 (L): HA 4.310 4.310 4.096 0.214 RESID 377 (L): C 178.480 178.480 178.401 0.079 RESID 377 (L): CA 57.290 57.290 57.942 -0.652 RESID 377 (L): CB 41.650 41.650 42.375 -0.725 RESID 377 (L): H 7.540 7.540 8.088 -0.548 RESID 378 (I): N 106.340 106.340 112.600 -6.260 RESID 378 (I): HA 4.550 4.550 4.256 0.294 RESID 378 (I): C 174.800 174.800 176.634 -1.834 RESID 378 (I): CA 60.650 60.650 61.975 -1.325 RESID 378 (I): CB 41.060 41.060 39.509 1.551 RESID 378 (I): H 7.430 7.430 7.856 -0.426 RESID 379 (G): N 108.400 108.400 109.262 -0.862 RESID 379 (G): C 173.710 173.710 172.792 0.918 RESID 379 (G): CA 45.810 45.810 46.117 -0.307 RESID 379 (G): H 8.210 8.210 7.654 0.556 RESID 380 (Y): N 115.480 115.480 122.055 -6.575 RESID 380 (Y): HA 4.650 4.650 4.441 0.209 RESID 380 (Y): CA 56.490 56.490 56.926 -0.436 RESID 380 (Y): CB 38.090 38.090 41.447 -3.357 RESID 380 (Y): H 6.680 6.680 7.757 -1.077 RESID 381 (A): C 180.600 180.600 177.679 2.921 RESID 381 (A): CA 57.100 57.100 54.565 2.535 RESID 381 (A): CB 18.230 18.230 19.011 -0.781 RESID 382 (S): N 110.810 110.810 112.201 -1.391 RESID 382 (S): C 174.270 174.270 175.378 -1.108 RESID 382 (S): CA 60.100 60.100 60.515 -0.415 RESID 382 (S): CB 62.480 62.480 63.351 -0.871 RESID 382 (S): H 8.660 8.660 8.025 0.635 RESID 383 (L): N 124.270 124.270 121.800 2.470 RESID 383 (L): HA 3.780 3.780 4.299 -0.519 RESID 383 (L): C 176.420 176.420 176.831 -0.411 RESID 383 (L): CA 55.810 55.810 54.763 1.047 RESID 383 (L): CB 41.350 41.350 42.021 -0.671 RESID 383 (L): H 6.850 6.850 7.375 -0.525 RESID 384 (R): N 113.910 113.910 118.143 -4.233 RESID 384 (R): HA 3.800 3.800 4.063 -0.263 RESID 384 (R): C 174.870 174.870 175.353 -0.483 RESID 384 (R): CA 56.520 56.520 56.776 -0.256 RESID 384 (R): CB 27.490 27.490 27.894 -0.404 RESID 384 (R): H 7.520 7.520 7.778 -0.258 RESID 385 (L): N 124.270 124.270 115.707 8.563 RESID 385 (L): HA 4.730 4.730 4.508 0.222 RESID 385 (L): C 177.320 177.320 176.107 1.213 RESID 385 (L): CA 55.810 55.810 54.608 1.202 RESID 385 (L): CB 42.830 42.830 41.446 1.384 RESID 385 (L): H 8.450 8.450 7.919 0.531 RESID 386 (H): N 125.850 125.850 116.854 8.996 RESID 386 (H): HA 4.860 4.860 4.469 0.391 RESID 386 (H): C 170.390 170.390 172.748 -2.358 RESID 386 (H): CA 55.440 55.440 53.964 1.476 RESID 386 (H): CB 30.370 30.370 31.927 -1.557 RESID 386 (H): H 9.500 9.500 8.133 1.367 RESID 387 (Y): N 118.860 118.860 118.719 0.141 RESID 387 (Y): HA 5.080 5.080 4.832 0.248 RESID 387 (Y): C 176.120 176.120 175.170 0.950 RESID 387 (Y): CA 57.240 57.240 57.156 0.084 RESID 387 (Y): CB 39.280 39.280 39.973 -0.693 RESID 387 (Y): H 8.590 8.590 8.446 0.144 RESID 388 (V): N 124.730 124.730 123.873 0.857 RESID 388 (V): HA 4.320 4.320 4.605 -0.285 RESID 388 (V): C 175.100 175.100 174.636 0.464 RESID 388 (V): CA 61.030 61.030 59.776 1.254 RESID 388 (V): CB 35.730 35.730 35.395 0.335 RESID 388 (V): H 9.240 9.240 8.572 0.668 RESID 389 (T): N 126.440 126.440 124.960 1.480 RESID 389 (T): HA 4.320 4.320 4.914 -0.594 RESID 389 (T): C 174.200 174.200 174.621 -0.421 RESID 389 (T): CA 62.910 62.910 61.702 1.208 RESID 389 (T): CB 67.860 67.860 69.042 -1.182 RESID 389 (T): H 9.170 9.170 8.541 0.629 RESID 390 (V): N 127.280 127.280 124.985 2.295 RESID 390 (V): HA 4.150 4.150 4.139 0.011 RESID 390 (V): C 175.790 175.790 175.662 0.128 RESID 390 (V): CA 62.600 62.600 63.468 -0.868 RESID 390 (V): CB 32.330 32.330 32.545 -0.215 RESID 390 (V): H 8.640 8.640 8.620 0.020 RESID 391 (K): N 121.760 121.760 119.398 2.362 RESID 391 (K): HA 4.540 4.540 4.658 -0.118 RESID 391 (K): C 174.530 174.530 174.386 0.144 RESID 391 (K): CA 56.500 56.500 55.517 0.983 RESID 391 (K): CB 35.730 35.730 36.133 -0.403 RESID 391 (K): H 7.790 7.790 7.501 0.289 RESID 392 (K): N 127.760 127.760 119.396 8.364 RESID 392 (K): HA 4.540 4.540 4.731 -0.191 RESID 392 (K): CA 54.330 54.330 53.120 1.210 RESID 392 (K): CB 32.270 32.270 32.594 -0.324 RESID 392 (K): H 8.670 8.670 8.306 0.364 RESID 393 (P): C 176.520 176.520 176.058 0.462 RESID 393 (P): CA 63.300 63.300 63.227 0.073 RESID 393 (P): CB 32.440 32.440 31.649 0.791 RESID 394 (T): N 113.260 113.260 115.779 -2.519 RESID 394 (T): HA 4.660 4.660 4.403 0.257 RESID 394 (T): C 175.030 175.030 174.203 0.827 RESID 394 (T): CA 59.520 59.520 60.088 -0.568 RESID 394 (T): CB 72.590 72.590 71.217 1.373 RESID 394 (T): H 8.280 8.280 8.191 0.089 RESID 395 (A): N 121.360 121.360 124.593 -3.233 RESID 395 (A): HA 4.700 4.700 4.182 0.518 RESID 395 (A): C 179.470 179.470 178.487 0.983 RESID 395 (A): CA 54.780 54.780 54.499 0.281 RESID 395 (A): CB 18.550 18.550 18.533 0.017 RESID 395 (A): H 8.580 8.580 8.702 -0.122 RESID 396 (V): N 109.710 109.710 113.648 -3.938 RESID 396 (V): HA 4.080 4.080 3.942 0.138 RESID 396 (V): C 177.520 177.520 176.102 1.418 RESID 396 (V): CA 62.400 62.400 63.943 -1.543 RESID 396 (V): CB 32.450 32.450 32.184 0.266 RESID 396 (V): H 7.310 7.310 7.567 -0.257 RESID 397 (D): N 119.200 119.200 119.293 -0.093 RESID 397 (D): HA 5.000 5.000 5.099 -0.099 RESID 397 (D): CA 52.100 52.100 52.164 -0.064 RESID 397 (D): CB 41.540 41.540 43.671 -2.131 RESID 397 (D): H 7.260 7.260 7.845 -0.585 RESID 398 (P): C 175.030 175.030 175.288 -0.258 RESID 398 (P): CA 63.300 63.300 62.682 0.618 RESID 398 (P): CB 31.360 31.360 30.277 1.083 RESID 399 (N): N 118.240 118.240 116.477 1.763 RESID 399 (N): HA 4.650 4.650 4.859 -0.209 RESID 399 (N): C 174.140 174.140 174.013 0.127 RESID 399 (N): CA 54.110 54.110 52.091 2.019 RESID 399 (N): CB 40.760 40.760 42.103 -1.343 RESID 399 (N): H 7.990 7.990 7.973 0.017 RESID 400 (S): N 115.380 115.380 115.226 0.154 RESID 400 (S): HA 4.700 4.700 4.874 -0.174 RESID 400 (S): C 172.780 172.780 172.323 0.457 RESID 400 (S): CA 56.480 56.480 56.541 -0.061 RESID 400 (S): CB 65.720 65.720 65.174 0.546 RESID 400 (S): H 8.710 8.710 8.734 -0.024 RESID 401 (I): N 120.820 120.820 123.814 -2.994 RESID 401 (I): HA 5.110 5.110 4.459 0.651 RESID 401 (I): C 175.590 175.590 174.590 1.000 RESID 401 (I): CA 60.770 60.770 60.122 0.648 RESID 401 (I): CB 40.680 40.680 41.237 -0.557 RESID 401 (I): H 8.220 8.220 8.848 -0.628 RESID 402 (V): N 128.350 128.350 123.305 5.045 RESID 402 (V): HA 4.980 4.980 5.321 -0.341 RESID 402 (V): C 174.340 174.340 174.605 -0.265 RESID 402 (V): CA 59.960 59.960 60.215 -0.255 RESID 402 (V): CB 36.210 36.210 36.534 -0.324 RESID 402 (V): H 9.060 9.060 8.701 0.359 RESID 403 (E): N 123.280 123.280 123.039 0.241 RESID 403 (E): HA 4.980 4.980 5.020 -0.040 RESID 403 (E): C 174.830 174.830 175.599 -0.769 RESID 403 (E): CA 53.820 53.820 54.569 -0.749 RESID 403 (E): CB 33.200 33.200 32.090 1.110 RESID 403 (E): H 9.110 9.110 8.655 0.455 RESID 404 (C): N 123.780 123.780 126.559 -2.779 RESID 404 (C): HA 4.080 4.080 4.747 -0.667 RESID 404 (C): C 173.370 173.370 174.503 -1.133 RESID 404 (C): CA 57.970 57.970 59.473 -1.503 RESID 404 (C): CB 26.890 26.890 27.272 -0.382 RESID 404 (C): H 8.900 8.900 8.782 0.118 RESID 405 (R): N 128.100 128.100 124.274 3.826 RESID 405 (R): HA 5.400 5.400 5.039 0.361 RESID 405 (R): C 174.830 174.830 175.353 -0.523 RESID 405 (R): CA 54.360 54.360 54.402 -0.042 RESID 405 (R): CB 35.440 35.440 31.506 3.934 RESID 405 (R): H 8.840 8.840 7.773 1.067 RESID 406 (V): N 109.230 109.230 113.275 -4.045 RESID 406 (V): HA 4.770 4.770 4.679 0.091 RESID 406 (V): C 179.040 179.040 176.846 2.194 RESID 406 (V): CA 59.890 59.890 59.778 0.112 RESID 406 (V): CB 33.380 33.380 34.676 -1.296 RESID 406 (V): H 7.680 7.680 8.149 -0.469 RESID 407 (G): N 108.330 108.330 110.854 -2.524 RESID 407 (G): C 174.570 174.570 175.037 -0.467 RESID 407 (G): CA 48.020 48.020 47.720 0.300 RESID 407 (G): H 8.440 8.440 9.014 -0.574 RESID 408 (D): N 118.580 118.580 121.688 -3.108 RESID 408 (D): HA 4.570 4.570 4.640 -0.070 RESID 408 (D): C 176.990 176.990 177.558 -0.568 RESID 408 (D): CA 54.140 54.140 53.914 0.225 RESID 408 (D): CB 39.680 39.680 40.922 -1.242 RESID 408 (D): H 7.920 7.920 8.061 -0.141 RESID 409 (G): N 108.240 108.240 109.633 -1.393 RESID 409 (G): C 174.070 174.070 174.190 -0.120 RESID 409 (G): CA 44.930 44.930 46.068 -1.138 RESID 409 (G): H 8.370 8.370 8.712 -0.342 RESID 410 (T): N 119.570 119.570 114.873 4.697 RESID 410 (T): HA 3.990 3.990 4.540 -0.550 RESID 410 (T): C 173.110 173.110 173.455 -0.345 RESID 410 (T): CA 65.630 65.630 60.383 5.247 RESID 410 (T): CB 68.420 68.420 70.752 -2.332 RESID 410 (T): H 8.090 8.090 7.388 0.702 RESID 411 (V): N 127.040 127.040 123.547 3.493 RESID 411 (V): HA 4.020 4.020 4.123 -0.103 RESID 411 (V): C 176.390 176.390 176.401 -0.011 RESID 411 (V): CA 62.690 62.690 62.362 0.328 RESID 411 (V): CB 32.230 32.230 31.798 0.432 RESID 411 (V): H 8.460 8.460 8.493 -0.033 RESID 412 (L): N 128.380 128.380 125.952 2.428 RESID 412 (L): HA 4.350 4.350 4.718 -0.368 RESID 412 (L): C 177.350 177.350 176.769 0.581 RESID 412 (L): CA 55.620 55.620 55.811 -0.191 RESID 412 (L): CB 43.140 43.140 42.069 1.071 RESID 412 (L): H 9.260 9.260 8.659 0.601 RESID 413 (G): N 102.380 102.380 104.575 -2.195 RESID 413 (G): C 170.790 170.790 173.006 -2.216 RESID 413 (G): CA 45.240 45.240 44.294 0.946 RESID 413 (G): H 7.250 7.250 7.754 -0.504 RESID 414 (T): N 118.690 118.690 115.782 2.908 RESID 414 (T): HA 5.080 5.080 4.756 0.324 RESID 414 (T): C 173.080 173.080 173.802 -0.722 RESID 414 (T): CA 62.770 62.770 62.047 0.723 RESID 414 (T): CB 70.650 70.650 71.667 -1.017 RESID 414 (T): H 8.610 8.610 8.349 0.261 RESID 415 (G): N 115.550 115.550 113.889 1.661 RESID 415 (G): C 170.690 170.690 171.523 -0.833 RESID 415 (G): CA 44.020 44.020 43.989 0.032 RESID 415 (G): H 9.510 9.510 8.629 0.881 RESID 416 (V): N 119.950 119.950 120.950 -1.000 RESID 416 (V): HA 5.310 5.310 4.701 0.609 RESID 416 (V): C 176.260 176.260 175.298 0.962 RESID 416 (V): CA 59.760 59.760 60.526 -0.766 RESID 416 (V): CB 34.900 34.900 35.826 -0.926 RESID 416 (V): H 8.000 8.000 8.430 -0.430 RESID 417 (G): N 109.190 109.190 111.264 -2.074 RESID 417 (G): C 172.910 172.910 173.157 -0.247 RESID 417 (G): CA 45.540 45.540 44.752 0.788 RESID 417 (G): H 8.340 8.340 8.357 -0.017 RESID 418 (R): N 118.580 118.580 119.208 -0.628 RESID 418 (R): HA 4.370 4.370 3.949 0.421 RESID 418 (R): C 175.000 175.000 175.454 -0.454 RESID 418 (R): CA 57.990 57.990 58.486 -0.496 RESID 418 (R): CB 30.010 30.010 30.510 -0.500 RESID 418 (R): H 8.800 8.800 8.622 0.178 RESID 419 (N): N 110.790 110.790 114.389 -3.599 RESID 419 (N): HA 4.660 4.660 4.840 -0.180 RESID 419 (N): C 174.770 174.770 175.350 -0.580 RESID 419 (N): CA 51.780 51.780 51.443 0.337 RESID 419 (N): CB 40.890 40.890 40.568 0.322 RESID 419 (N): H 7.320 7.320 7.661 -0.341 RESID 420 (I): N 118.080 118.080 120.193 -2.113 RESID 420 (I): HA 3.680 3.680 3.961 -0.281 RESID 420 (I): C 178.110 178.110 177.492 0.618 RESID 420 (I): CA 64.520 64.520 63.697 0.823 RESID 420 (I): CB 38.370 38.370 38.073 0.297 RESID 420 (I): H 8.400 8.400 8.486 -0.086 RESID 421 (K): N 124.600 124.600 122.228 2.372 RESID 421 (K): HA 3.960 3.960 4.241 -0.281 RESID 421 (K): C 179.240 179.240 178.099 1.141 RESID 421 (K): CA 59.780 59.780 59.247 0.533 RESID 421 (K): CB 31.530 31.530 31.543 -0.013 RESID 421 (K): H 8.090 8.090 8.076 0.014 RESID 422 (I): N 119.330 119.330 119.038 0.292 RESID 422 (I): HA 3.730 3.730 3.734 -0.004 RESID 422 (I): C 175.560 175.560 177.989 -2.429 RESID 422 (I): CA 63.350 63.350 63.040 0.310 RESID 422 (I): CB 38.010 38.010 36.411 1.599 RESID 422 (I): H 8.470 8.470 8.111 0.359 RESID 423 (A): N 121.950 121.950 122.503 -0.553 RESID 423 (A): HA 3.600 3.600 4.142 -0.542 RESID 423 (A): C 179.340 179.340 179.535 -0.195 RESID 423 (A): CA 55.940 55.940 55.505 0.435 RESID 423 (A): CB 18.210 18.210 18.260 -0.050 RESID 423 (A): H 8.030 8.030 7.855 0.175 RESID 424 (G): N 104.130 104.130 107.872 -3.742 RESID 424 (G): C 175.060 175.060 176.072 -1.012 RESID 424 (G): CA 47.320 47.320 46.902 0.418 RESID 424 (G): H 8.000 8.000 7.693 0.307 RESID 425 (I): N 122.450 122.450 123.287 -0.837 RESID 425 (I): HA 3.520 3.520 3.458 0.062 RESID 425 (I): C 178.340 178.340 177.555 0.785 RESID 425 (I): CA 65.450 65.450 66.099 -0.649 RESID 425 (I): CB 37.460 37.460 37.705 -0.245 RESID 425 (I): H 7.600 7.600 8.782 -1.182 RESID 426 (R): N 118.170 118.170 119.922 -1.752 RESID 426 (R): HA 4.100 4.100 3.913 0.187 RESID 426 (R): C 178.540 178.540 178.921 -0.381 RESID 426 (R): CA 59.480 59.480 59.280 0.200 RESID 426 (R): CB 29.490 29.490 29.902 -0.412 RESID 426 (R): H 8.300 8.300 8.138 0.162 RESID 427 (A): N 124.330 124.330 121.332 2.998 RESID 427 (A): HA 3.720 3.720 4.075 -0.355 RESID 427 (A): C 179.140 179.140 179.111 0.029 RESID 427 (A): CA 55.920 55.920 54.914 1.006 RESID 427 (A): CB 18.220 18.220 18.456 -0.236 RESID 427 (A): H 8.240 8.240 8.408 -0.168 RESID 428 (A): N 120.240 120.240 122.151 -1.911 RESID 428 (A): HA 4.130 4.130 4.075 0.055 RESID 428 (A): C 179.370 179.370 180.039 -0.669 RESID 428 (A): CA 55.020 55.020 55.248 -0.228 RESID 428 (A): CB 17.630 17.630 18.113 -0.483 RESID 428 (A): H 7.720 7.720 8.605 -0.885 RESID 429 (E): N 117.580 117.580 117.919 -0.339 RESID 429 (E): HA 3.800 3.800 3.968 -0.168 RESID 429 (E): C 179.570 179.570 178.576 0.994 RESID 429 (E): CA 59.790 59.790 59.841 -0.051 RESID 429 (E): CB 29.950 29.950 29.644 0.306 RESID 429 (E): H 8.730 8.730 8.315 0.415 RESID 430 (N): N 117.240 117.240 119.193 -1.953 RESID 430 (N): HA 4.530 4.530 4.347 0.183 RESID 430 (N): C 178.710 178.710 177.610 1.100 RESID 430 (N): CA 56.220 56.220 56.469 -0.249 RESID 430 (N): CB 38.690 38.690 38.091 0.599 RESID 430 (N): H 8.260 8.260 8.341 -0.081 RESID 431 (A): N 126.170 126.170 121.592 4.578 RESID 431 (A): HA 4.200 4.200 4.146 0.054 RESID 431 (A): C 178.970 178.970 180.434 -1.464 RESID 431 (A): CA 55.360 55.360 54.573 0.787 RESID 431 (A): CB 19.410 19.410 18.571 0.839 RESID 431 (A): H 8.160 8.160 8.475 -0.315 RESID 432 (L): N 114.310 114.310 119.160 -4.850 RESID 432 (L): HA 3.960 3.960 4.105 -0.145 RESID 432 (L): C 177.480 177.480 177.914 -0.434 RESID 432 (L): CA 56.770 56.770 57.221 -0.451 RESID 432 (L): CB 42.260 42.260 42.082 0.178 RESID 432 (L): H 7.980 7.980 7.990 -0.010 RESID 433 (R): N 115.000 115.000 115.857 -0.857 RESID 433 (R): HA 4.190 4.190 4.104 0.086 RESID 433 (R): C 176.650 176.650 176.578 0.072 RESID 433 (R): CA 56.970 56.970 56.177 0.793 RESID 433 (R): CB 30.880 30.880 29.454 1.426 RESID 433 (R): H 7.250 7.250 8.339 -1.089 RESID 434 (D): N 120.660 120.660 121.771 -1.111 RESID 434 (D): HA 4.790 4.790 4.713 0.077 RESID 434 (D): C 175.060 175.060 176.080 -1.020 RESID 434 (D): CA 52.350 52.350 54.184 -1.834 RESID 434 (D): CB 39.590 39.590 40.234 -0.644 RESID 434 (D): H 7.700 7.700 7.625 0.075 RESID 435 (K): N 122.980 122.980 127.558 -4.578 RESID 435 (K): HA 3.890 3.890 3.944 -0.054 RESID 435 (K): C 178.510 178.510 178.052 0.458 RESID 435 (K): CA 59.480 59.480 60.114 -0.634 RESID 435 (K): CB 32.430 32.430 32.772 -0.342 RESID 435 (K): H 7.840 7.840 8.282 -0.442 RESID 436 (K): N 118.400 118.400 119.496 -1.096 RESID 436 (K): HA 4.140 4.140 3.943 0.197 RESID 436 (K): C 179.540 179.540 179.076 0.464 RESID 436 (K): CA 59.230 59.230 59.726 -0.496 RESID 436 (K): CB 32.180 32.180 31.612 0.568 RESID 436 (K): H 8.180 8.180 8.535 -0.355 RESID 437 (M): N 121.870 121.870 115.581 6.289 RESID 437 (M): HA 4.280 4.280 4.104 0.176 RESID 437 (M): C 178.410 178.410 178.443 -0.033 RESID 437 (M): CA 58.080 58.080 57.613 0.467 RESID 437 (M): CB 31.590 31.590 30.845 0.745 RESID 437 (M): H 7.560 7.560 7.625 -0.065 RESID 438 (L): N 119.120 119.120 122.669 -3.549 RESID 438 (L): HA 4.060 4.060 3.999 0.061 RESID 438 (L): C 179.670 179.670 178.989 0.681 RESID 438 (L): CA 58.220 58.220 59.500 -1.280 RESID 438 (L): CB 41.910 41.910 41.088 0.822 RESID 438 (L): H 8.230 8.230 7.918 0.312 RESID 439 (D): N 118.070 118.070 117.652 0.418 RESID 439 (D): HA 4.360 4.360 4.405 -0.045 RESID 439 (D): C 178.110 178.110 178.706 -0.596 RESID 439 (D): CA 57.430 57.430 57.187 0.243 RESID 439 (D): CB 41.390 41.390 40.742 0.648 RESID 439 (D): H 8.170 8.170 8.559 -0.389 RESID 440 (F): N 119.700 119.700 121.213 -1.513 RESID 440 (F): HA 4.060 4.060 4.217 -0.157 RESID 440 (F): C 178.610 178.610 177.123 1.487 RESID 440 (F): CA 61.840 61.840 61.069 0.771 RESID 440 (F): CB 38.680 38.680 39.130 -0.451 RESID 440 (F): H 7.710 7.710 7.267 0.443 RESID 441 (Y): N 117.670 117.670 119.011 -1.341 RESID 441 (Y): HA 4.080 4.080 4.251 -0.171 RESID 441 (Y): C 178.510 178.510 178.149 0.361 RESID 441 (Y): CA 63.310 63.310 60.813 2.497 RESID 441 (Y): CB 38.200 38.200 37.376 0.824 RESID 441 (Y): H 8.290 8.290 8.859 -0.569 RESID 442 (A): N 124.830 124.830 121.442 3.388 RESID 442 (A): HA 4.180 4.180 4.038 0.142 RESID 442 (A): C 181.130 181.130 179.336 1.794 RESID 442 (A): CA 55.930 55.930 55.599 0.331 RESID 442 (A): CB 18.220 18.220 18.179 0.041 RESID 442 (A): H 9.030 9.030 9.037 -0.007 RESID 443 (K): N 119.030 119.030 117.888 1.142 RESID 443 (K): HA 3.960 3.960 3.847 0.113 RESID 443 (K): C 179.040 179.040 179.193 -0.153 RESID 443 (K): CA 59.040 59.040 59.100 -0.060 RESID 443 (K): CB 32.370 32.370 31.558 0.812 RESID 443 (K): H 7.830 7.830 7.730 0.100 RESID 444 (Q): N 119.520 119.520 118.884 0.636 RESID 444 (Q): HA 3.970 3.970 4.007 -0.037 RESID 444 (Q): C 178.210 178.210 177.939 0.271 RESID 444 (Q): CA 58.470 58.470 58.485 -0.015 RESID 444 (Q): CB 28.910 28.910 28.677 0.233 RESID 444 (Q): H 7.520 7.520 7.835 -0.315 RESID 445 (R): N 119.400 119.400 119.162 0.238 RESID 445 (R): HA 3.990 3.990 3.863 0.127 RESID 445 (R): C 177.580 177.580 178.495 -0.915 RESID 445 (R): CA 59.490 59.490 58.117 1.373 RESID 445 (R): CB 29.770 29.770 29.238 0.532 RESID 445 (R): H 8.090 8.090 8.156 -0.066 RESID 446 (A): N 119.780 119.780 120.314 -0.534 RESID 446 (A): HA 4.100 4.100 4.129 -0.029 RESID 446 (A): C 175.460 175.460 178.082 -2.622 RESID 446 (A): CA 53.520 53.520 53.964 -0.444 RESID 446 (A): CB 18.500 18.500 18.889 -0.389 RESID 446 (A): H 7.510 7.510 7.693 -0.183 RESID 447 (A): N 119.620 119.620 120.261 -0.641 RESID 447 (A): HA 4.230 4.230 4.390 -0.160 RESID 447 (A): C 177.420 177.420 177.069 0.351 RESID 447 (A): CA 52.270 52.270 51.362 0.908 RESID 447 (A): CB 19.090 19.090 18.655 0.435 RESID 447 (A): H 7.310 7.310 7.517 -0.207 RESID 448 (I): N 121.060 121.060 121.403 -0.343 RESID 448 (I): HA 4.240 4.240 4.227 0.013 RESID 448 (I): CA 58.960 58.960 59.097 -0.137 RESID 448 (I): CB 38.010 38.010 38.863 -0.853 RESID 448 (I): H 7.300 7.300 7.271 0.029 RESID 449 (P): C 176.990 176.990 176.685 0.305 RESID 449 (P): CA 63.100 63.100 64.032 -0.932 RESID 449 (P): CB 31.940 31.940 32.054 -0.114 RESID 450 (R): N 121.790 121.790 119.047 2.743 RESID 450 (R): HA 4.360 4.360 4.604 -0.244 RESID 450 (R): C 176.560 176.560 174.930 1.630 RESID 450 (R): CA 56.220 56.220 55.822 0.398 RESID 450 (R): CB 30.860 30.860 31.315 -0.455 RESID 450 (R): H 8.400 8.400 7.997 0.403 RESID 451 (S): N 116.620 116.620 118.013 -1.393 RESID 451 (S): HA 4.570 4.570 4.654 -0.084 RESID 451 (S): C 174.470 174.470 174.347 0.123 RESID 451 (S): CA 58.490 58.490 57.901 0.589 RESID 451 (S): CB 63.810 63.810 64.120 -0.310 RESID 451 (S): H 8.330 8.330 8.550 -0.220 RESID 452 (E): N 123.060 123.060 125.869 -2.809 RESID 452 (E): HA 4.400 4.400 4.463 -0.063 RESID 452 (E): C 175.560 175.560 176.284 -0.724 RESID 452 (E): CA 56.590 56.590 56.757 -0.167 RESID 452 (E): CB 30.340 30.340 30.237 0.103 RESID 452 (E): H 8.390 8.390 8.953 -0.563 N HA C CA CB H RESID 366 (L): -2.397 -0.276 0.084 1.322 -1.158 0.439 RESID 367 (D): 0.730 -0.131 0.433 0.427 -1.659 0.025 RESID 368 (M): 1.918 -0.096 0.558 -1.718 -2.001 -0.051 RESID 369 (N): 2.875 -0.252 1.735 0.510 0.170 0.172 RESID 370 (A): -2.702 -0.268 0.823 1.612 0.984 -0.147 RESID 371 (K): -5.802 -0.397 1.782 1.503 0.462 -0.527 RESID 372 (R): 0.856 -0.174 0.876 0.308 0.129 -0.549 RESID 373 (Q): 1.374 0.004 0.345 -0.336 0.091 0.772 RESID 374 (L): -0.817 0.014 -0.636 0.059 0.703 -0.502 RESID 375 (Y): -0.794 -0.551 -0.185 1.976 0.330 -0.138 RESID 376 (S): -0.089 0.208 -0.417 -0.010 -0.425 0.646 RESID 377 (L): -1.059 0.214 0.079 -0.652 -0.725 -0.548 RESID 378 (I): -6.260 0.294 -1.834 -1.325 1.551 -0.426 RESID 379 (G): -0.862 ----- 0.918 -0.307 ----- 0.556 RESID 380 (Y): -6.575 0.209 ----- -0.436 -3.357 -1.077 RESID 381 (A): ----- ----- 2.921 2.535 -0.781 ----- RESID 382 (S): -1.391 ----- -1.108 -0.415 -0.871 0.635 RESID 383 (L): 2.470 -0.519 -0.411 1.047 -0.671 -0.525 RESID 384 (R): -4.233 -0.263 -0.483 -0.256 -0.404 -0.258 RESID 385 (L): 8.563 0.222 1.213 1.202 1.384 0.531 RESID 386 (H): 8.996 0.391 -2.358 1.476 -1.557 1.367 RESID 387 (Y): 0.141 0.248 0.950 0.084 -0.693 0.144 RESID 388 (V): 0.857 -0.285 0.464 1.254 0.335 0.668 RESID 389 (T): 1.480 -0.594 -0.421 1.208 -1.182 0.629 RESID 390 (V): 2.295 0.011 0.128 -0.868 -0.215 0.020 RESID 391 (K): 2.362 -0.118 0.144 0.983 -0.403 0.289 RESID 392 (K): 8.364 -0.191 ----- 1.210 -0.324 0.364 RESID 393 (P): ----- ----- 0.462 0.073 0.791 ----- RESID 394 (T): -2.519 0.257 0.827 -0.568 1.373 0.089 RESID 395 (A): -3.233 0.518 0.983 0.281 0.017 -0.122 RESID 396 (V): -3.938 0.138 1.418 -1.543 0.266 -0.257 RESID 397 (D): -0.093 -0.099 ----- -0.064 -2.131 -0.585 RESID 398 (P): ----- ----- -0.258 0.618 1.083 ----- RESID 399 (N): 1.763 -0.209 0.127 2.019 -1.343 0.017 RESID 400 (S): 0.154 -0.174 0.457 -0.061 0.546 -0.024 RESID 401 (I): -2.994 0.651 1.000 0.648 -0.557 -0.628 RESID 402 (V): 5.045 -0.341 -0.265 -0.255 -0.324 0.359 RESID 403 (E): 0.241 -0.040 -0.769 -0.749 1.110 0.455 RESID 404 (C): -2.779 -0.667 -1.133 -1.503 -0.382 0.118 RESID 405 (R): 3.826 0.361 -0.523 -0.042 3.934 1.067 RESID 406 (V): -4.045 0.091 2.194 0.112 -1.296 -0.469 RESID 407 (G): -2.524 ----- -0.467 0.300 ----- -0.574 RESID 408 (D): -3.108 -0.070 -0.568 0.225 -1.242 -0.141 RESID 409 (G): -1.393 ----- -0.120 -1.138 ----- -0.342 RESID 410 (T): 4.697 -0.550 -0.345 5.247 -2.332 0.702 RESID 411 (V): 3.493 -0.103 -0.011 0.328 0.432 -0.033 RESID 412 (L): 2.428 -0.368 0.581 -0.191 1.071 0.601 RESID 413 (G): -2.195 ----- -2.216 0.946 ----- -0.504 RESID 414 (T): 2.908 0.324 -0.722 0.723 -1.017 0.261 RESID 415 (G): 1.661 ----- -0.833 0.032 ----- 0.881 RESID 416 (V): -1.000 0.609 0.962 -0.766 -0.926 -0.430 RESID 417 (G): -2.074 ----- -0.247 0.788 ----- -0.017 RESID 418 (R): -0.628 0.421 -0.454 -0.496 -0.500 0.178 RESID 419 (N): -3.599 -0.180 -0.580 0.337 0.322 -0.341 RESID 420 (I): -2.113 -0.281 0.618 0.823 0.297 -0.086 RESID 421 (K): 2.372 -0.281 1.141 0.533 -0.013 0.014 RESID 422 (I): 0.292 -0.004 -2.429 0.310 1.599 0.359 RESID 423 (A): -0.553 -0.542 -0.195 0.435 -0.050 0.175 RESID 424 (G): -3.742 ----- -1.012 0.418 ----- 0.307 RESID 425 (I): -0.837 0.062 0.785 -0.649 -0.245 -1.182 RESID 426 (R): -1.752 0.187 -0.381 0.200 -0.412 0.162 RESID 427 (A): 2.998 -0.355 0.029 1.006 -0.236 -0.168 RESID 428 (A): -1.911 0.055 -0.669 -0.228 -0.483 -0.885 RESID 429 (E): -0.339 -0.168 0.994 -0.051 0.306 0.415 RESID 430 (N): -1.953 0.183 1.100 -0.249 0.599 -0.081 RESID 431 (A): 4.578 0.054 -1.464 0.787 0.839 -0.315 RESID 432 (L): -4.850 -0.145 -0.434 -0.451 0.178 -0.010 RESID 433 (R): -0.857 0.086 0.072 0.793 1.426 -1.089 RESID 434 (D): -1.111 0.077 -1.020 -1.834 -0.644 0.075 RESID 435 (K): -4.578 -0.054 0.458 -0.634 -0.342 -0.442 RESID 436 (K): -1.096 0.197 0.464 -0.496 0.568 -0.355 RESID 437 (M): 6.289 0.176 -0.033 0.467 0.745 -0.065 RESID 438 (L): -3.549 0.061 0.681 -1.280 0.822 0.312 RESID 439 (D): 0.418 -0.045 -0.596 0.243 0.648 -0.389 RESID 440 (F): -1.513 -0.157 1.487 0.771 -0.451 0.443 RESID 441 (Y): -1.341 -0.171 0.361 2.497 0.824 -0.569 RESID 442 (A): 3.388 0.142 1.794 0.331 0.041 -0.007 RESID 443 (K): 1.142 0.113 -0.153 -0.060 0.812 0.100 RESID 444 (Q): 0.636 -0.037 0.271 -0.015 0.233 -0.315 RESID 445 (R): 0.238 0.127 -0.915 1.373 0.532 -0.066 RESID 446 (A): -0.534 -0.029 -2.622 -0.444 -0.389 -0.183 RESID 447 (A): -0.641 -0.160 0.351 0.908 0.435 -0.207 RESID 448 (I): -0.343 0.013 ----- -0.137 -0.853 0.029 RESID 449 (P): ----- ----- 0.305 -0.932 -0.114 ----- RESID 450 (R): 2.743 -0.244 1.630 0.398 -0.455 0.403 RESID 451 (S): -1.393 -0.084 0.123 0.589 -0.310 -0.220 RESID 452 (E): -2.809 -0.063 -0.724 -0.167 0.103 -0.563 DATA CS_STAT_INFO N RMS: 3.132 ppm Count: 83 Average Difference: 0.149 +/- 3.147 ppm DATA CS_STAT_INFO HA RMS: 0.322 ppm Count: 89 Average Difference: 0.047 +/- 0.321 ppm DATA CS_STAT_INFO C RMS: 1.015 ppm Count: 84 Average Difference: -0.070 +/- 1.018 ppm DATA CS_STAT_INFO CA RMS: 1.061 ppm Count: 88 Average Difference: -0.270 +/- 1.032 ppm DATA CS_STAT_INFO CB RMS: 1.028 ppm Count: 81 Average Difference: 0.057 +/- 1.033 ppm DATA CS_STAT_INFO HN RMS: 0.480 ppm Count: 83 Average Difference: 0.020 +/- 0.482 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 365 (S): C 174.340 174.340 173.463 0.877 RESID 365 (S): CA 58.460 58.460 58.017 0.443 RESID 365 (S): CB 63.780 63.780 63.912 -0.132 RESID 366 (L): N 124.110 124.110 122.988 1.122 RESID 366 (L): HA 4.430 4.430 4.238 0.192 RESID 366 (L): C 176.490 176.490 176.750 -0.260 RESID 366 (L): CA 55.810 55.810 55.902 -0.092 RESID 366 (L): CB 43.060 43.060 41.943 1.117 RESID 366 (L): H 8.320 8.320 8.376 -0.056 RESID 367 (D): N 122.580 122.580 121.937 0.643 RESID 367 (D): HA 4.710 4.710 4.798 -0.088 RESID 367 (D): C 176.160 176.160 176.216 -0.056 RESID 367 (D): CA 53.960 53.960 53.047 0.913 RESID 367 (D): CB 40.420 40.420 43.211 -2.791 RESID 367 (D): H 8.440 8.440 8.382 0.058 RESID 368 (M): N 121.430 121.430 118.753 2.677 RESID 368 (M): HA 4.420 4.420 4.547 -0.127 RESID 368 (M): C 176.420 176.420 176.130 0.290 RESID 368 (M): CA 55.440 55.440 56.512 -1.072 RESID 368 (M): CB 31.950 31.950 33.530 -1.580 RESID 368 (M): H 8.260 8.260 8.335 -0.075 RESID 369 (N): N 118.940 118.940 117.116 1.824 RESID 369 (N): HA 4.710 4.710 4.955 -0.245 RESID 369 (N): C 176.220 176.220 174.655 1.565 RESID 369 (N): CA 52.850 52.850 52.480 0.370 RESID 369 (N): CB 39.300 39.300 38.710 0.590 RESID 369 (N): H 8.250 8.250 8.297 -0.047 RESID 370 (A): N 122.770 122.770 126.825 -4.055 RESID 370 (A): HA 3.970 3.970 4.148 -0.178 RESID 370 (A): C 179.140 179.140 178.224 0.916 RESID 370 (A): CA 56.390 56.390 54.866 1.524 RESID 370 (A): CB 20.180 20.180 19.212 0.969 RESID 370 (A): H 8.310 8.310 8.502 -0.192 RESID 371 (K): N 114.270 114.270 119.672 -5.402 RESID 371 (K): HA 3.870 3.870 4.161 -0.291 RESID 371 (K): C 180.460 180.460 178.858 1.602 RESID 371 (K): CA 60.260 60.260 58.883 1.377 RESID 371 (K): CB 32.080 32.080 31.372 0.708 RESID 371 (K): H 7.920 7.920 8.506 -0.586 RESID 372 (R): N 121.090 121.090 120.530 0.560 RESID 372 (R): HA 4.090 4.090 4.222 -0.132 RESID 372 (R): C 179.210 179.210 178.370 0.840 RESID 372 (R): CA 59.110 59.110 58.695 0.415 RESID 372 (R): CB 29.810 29.810 29.657 0.153 RESID 372 (R): H 7.630 7.630 8.035 -0.405 RESID 373 (Q): N 121.420 121.420 120.028 1.392 RESID 373 (Q): HA 4.070 4.070 4.053 0.017 RESID 373 (Q): C 178.770 178.770 178.457 0.313 RESID 373 (Q): CA 58.850 58.850 59.283 -0.433 RESID 373 (Q): CB 28.470 28.470 28.434 0.035 RESID 373 (Q): H 8.500 8.500 7.962 0.538 RESID 374 (L): N 119.830 119.830 120.609 -0.779 RESID 374 (L): HA 4.030 4.030 4.012 0.018 RESID 374 (L): C 178.010 178.010 178.698 -0.688 RESID 374 (L): CA 58.720 58.720 58.703 0.017 RESID 374 (L): CB 42.000 42.000 41.415 0.585 RESID 374 (L): H 8.380 8.380 8.903 -0.523 RESID 375 (Y): N 118.100 118.100 118.927 -0.827 RESID 375 (Y): HA 3.550 3.550 4.058 -0.508 RESID 375 (Y): C 178.640 178.640 178.728 -0.088 RESID 375 (Y): CA 62.430 62.430 60.581 1.849 RESID 375 (Y): CB 38.090 38.090 37.777 0.313 RESID 375 (Y): H 7.860 7.860 7.948 -0.088 RESID 376 (S): N 114.880 114.880 114.261 0.619 RESID 376 (S): HA 4.240 4.240 4.039 0.201 RESID 376 (S): C 175.730 175.730 176.038 -0.308 RESID 376 (S): CA 61.560 61.560 60.978 0.582 RESID 376 (S): CB 62.850 62.850 63.185 -0.335 RESID 376 (S): H 8.450 8.450 7.965 0.485 RESID 377 (L): N 120.780 120.780 121.235 -0.455 RESID 377 (L): HA 4.310 4.310 4.069 0.241 RESID 377 (L): C 178.480 178.480 177.907 0.573 RESID 377 (L): CA 57.290 57.290 58.138 -0.848 RESID 377 (L): CB 41.650 41.650 42.456 -0.806 RESID 377 (L): H 7.540 7.540 8.148 -0.608 RESID 378 (I): N 106.340 106.340 112.440 -6.100 RESID 378 (I): HA 4.550 4.550 4.197 0.353 RESID 378 (I): C 174.800 174.800 176.613 -1.813 RESID 378 (I): CA 60.650 60.650 61.902 -1.252 RESID 378 (I): CB 41.060 41.060 39.827 1.233 RESID 378 (I): H 7.430 7.430 7.920 -0.490 RESID 379 (G): N 108.400 108.400 108.980 -0.580 RESID 379 (G): C 173.710 173.710 172.755 0.955 RESID 379 (G): CA 45.810 45.810 45.877 -0.067 RESID 379 (G): H 8.210 8.210 7.534 0.676 RESID 380 (Y): N 115.480 115.480 120.085 -4.605 RESID 380 (Y): HA 4.650 4.650 4.319 0.331 RESID 380 (Y): CA 56.490 56.490 57.217 -0.727 RESID 380 (Y): CB 38.090 38.090 40.554 -2.464 RESID 380 (Y): H 6.680 6.680 7.774 -1.094 RESID 381 (A): C 180.600 180.600 177.991 2.609 RESID 381 (A): CA 57.100 57.100 54.867 2.233 RESID 381 (A): CB 18.230 18.230 18.906 -0.676 RESID 382 (S): N 110.810 110.810 112.107 -1.297 RESID 382 (S): C 174.270 174.270 176.149 -1.879 RESID 382 (S): CA 60.100 60.100 59.435 0.665 RESID 382 (S): CB 62.480 62.480 63.281 -0.801 RESID 382 (S): H 8.660 8.660 7.852 0.808 RESID 383 (L): N 124.270 124.270 121.867 2.403 RESID 383 (L): HA 3.780 3.780 4.146 -0.366 RESID 383 (L): C 176.420 176.420 177.261 -0.841 RESID 383 (L): CA 55.810 55.810 55.308 0.502 RESID 383 (L): CB 41.350 41.350 41.834 -0.484 RESID 383 (L): H 6.850 6.850 8.054 -1.204 RESID 384 (R): N 113.910 113.910 117.377 -3.467 RESID 384 (R): HA 3.800 3.800 4.007 -0.207 RESID 384 (R): C 174.870 174.870 175.236 -0.366 RESID 384 (R): CA 56.520 56.520 56.656 -0.136 RESID 384 (R): CB 27.490 27.490 28.267 -0.777 RESID 384 (R): H 7.520 7.520 7.827 -0.307 RESID 385 (L): N 124.270 124.270 115.734 8.536 RESID 385 (L): HA 4.730 4.730 4.687 0.043 RESID 385 (L): C 177.320 177.320 176.924 0.396 RESID 385 (L): CA 55.810 55.810 54.510 1.300 RESID 385 (L): CB 42.830 42.830 41.724 1.106 RESID 385 (L): H 8.450 8.450 8.019 0.431 RESID 386 (H): N 125.850 125.850 118.061 7.789 RESID 386 (H): HA 4.860 4.860 4.374 0.486 RESID 386 (H): C 170.390 170.390 172.650 -2.260 RESID 386 (H): CA 55.440 55.440 54.209 1.231 RESID 386 (H): CB 30.370 30.370 32.164 -1.794 RESID 386 (H): H 9.500 9.500 8.043 1.457 RESID 387 (Y): N 118.860 118.860 118.619 0.241 RESID 387 (Y): HA 5.080 5.080 4.716 0.364 RESID 387 (Y): C 176.120 176.120 175.116 1.004 RESID 387 (Y): CA 57.240 57.240 56.868 0.372 RESID 387 (Y): CB 39.280 39.280 39.916 -0.637 RESID 387 (Y): H 8.590 8.590 8.413 0.177 RESID 388 (V): N 124.730 124.730 124.657 0.073 RESID 388 (V): HA 4.320 4.320 4.582 -0.262 RESID 388 (V): C 175.100 175.100 174.708 0.392 RESID 388 (V): CA 61.030 61.030 60.053 0.976 RESID 388 (V): CB 35.730 35.730 34.928 0.802 RESID 388 (V): H 9.240 9.240 8.512 0.728 RESID 389 (T): N 126.440 126.440 125.001 1.439 RESID 389 (T): HA 4.320 4.320 4.882 -0.562 RESID 389 (T): C 174.200 174.200 174.848 -0.648 RESID 389 (T): CA 62.910 62.910 61.760 1.150 RESID 389 (T): CB 67.860 67.860 68.737 -0.877 RESID 389 (T): H 9.170 9.170 8.588 0.582 RESID 390 (V): N 127.280 127.280 125.260 2.020 RESID 390 (V): HA 4.150 4.150 4.165 -0.015 RESID 390 (V): C 175.790 175.790 176.031 -0.241 RESID 390 (V): CA 62.600 62.600 63.434 -0.834 RESID 390 (V): CB 32.330 32.330 32.321 0.009 RESID 390 (V): H 8.640 8.640 8.470 0.170 RESID 391 (K): N 121.760 121.760 119.149 2.611 RESID 391 (K): HA 4.540 4.540 4.661 -0.121 RESID 391 (K): C 174.530 174.530 174.352 0.178 RESID 391 (K): CA 56.500 56.500 55.542 0.958 RESID 391 (K): CB 35.730 35.730 36.122 -0.392 RESID 391 (K): H 7.790 7.790 7.494 0.296 RESID 392 (K): N 127.760 127.760 119.375 8.385 RESID 392 (K): HA 4.540 4.540 4.730 -0.190 RESID 392 (K): CA 54.330 54.330 53.102 1.228 RESID 392 (K): CB 32.270 32.270 32.507 -0.237 RESID 392 (K): H 8.670 8.670 8.299 0.371 RESID 393 (P): C 176.520 176.520 176.130 0.390 RESID 393 (P): CA 63.300 63.300 63.342 -0.042 RESID 393 (P): CB 32.440 32.440 31.524 0.916 RESID 394 (T): N 113.260 113.260 114.788 -1.528 RESID 394 (T): HA 4.660 4.660 4.447 0.213 RESID 394 (T): C 175.030 175.030 174.269 0.761 RESID 394 (T): CA 59.520 59.520 59.759 -0.239 RESID 394 (T): CB 72.590 72.590 71.464 1.126 RESID 394 (T): H 8.280 8.280 8.175 0.105 RESID 395 (A): N 121.360 121.360 124.707 -3.347 RESID 395 (A): HA 4.700 4.700 4.137 0.563 RESID 395 (A): C 179.470 179.470 178.918 0.552 RESID 395 (A): CA 54.780 54.780 54.351 0.429 RESID 395 (A): CB 18.550 18.550 18.052 0.498 RESID 395 (A): H 8.580 8.580 8.580 0.000 RESID 396 (V): N 109.710 109.710 111.840 -2.130 RESID 396 (V): HA 4.080 4.080 4.006 0.074 RESID 396 (V): C 177.520 177.520 175.710 1.810 RESID 396 (V): CA 62.400 62.400 64.129 -1.730 RESID 396 (V): CB 32.450 32.450 31.953 0.497 RESID 396 (V): H 7.310 7.310 7.672 -0.362 RESID 397 (D): N 119.200 119.200 119.859 -0.659 RESID 397 (D): HA 5.000 5.000 5.125 -0.125 RESID 397 (D): CA 52.100 52.100 51.676 0.424 RESID 397 (D): CB 41.540 41.540 43.910 -2.370 RESID 397 (D): H 7.260 7.260 7.928 -0.668 RESID 398 (P): C 175.030 175.030 175.292 -0.262 RESID 398 (P): CA 63.300 63.300 62.824 0.476 RESID 398 (P): CB 31.360 31.360 30.179 1.181 RESID 399 (N): N 118.240 118.240 117.558 0.682 RESID 399 (N): HA 4.650 4.650 4.896 -0.246 RESID 399 (N): C 174.140 174.140 173.883 0.257 RESID 399 (N): CA 54.110 54.110 52.441 1.669 RESID 399 (N): CB 40.760 40.760 42.108 -1.348 RESID 399 (N): H 7.990 7.990 7.986 0.004 RESID 400 (S): N 115.380 115.380 114.986 0.394 RESID 400 (S): HA 4.700 4.700 4.885 -0.184 RESID 400 (S): C 172.780 172.780 172.514 0.266 RESID 400 (S): CA 56.480 56.480 56.775 -0.295 RESID 400 (S): CB 65.720 65.720 64.873 0.847 RESID 400 (S): H 8.710 8.710 8.527 0.183 RESID 401 (I): N 120.820 120.820 124.214 -3.394 RESID 401 (I): HA 5.110 5.110 4.708 0.402 RESID 401 (I): C 175.590 175.590 174.753 0.837 RESID 401 (I): CA 60.770 60.770 60.209 0.561 RESID 401 (I): CB 40.680 40.680 41.877 -1.197 RESID 401 (I): H 8.220 8.220 8.825 -0.605 RESID 402 (V): N 128.350 128.350 124.187 4.163 RESID 402 (V): HA 4.980 4.980 5.277 -0.297 RESID 402 (V): C 174.340 174.340 174.318 0.022 RESID 402 (V): CA 59.960 59.960 60.407 -0.448 RESID 402 (V): CB 36.210 36.210 36.963 -0.753 RESID 402 (V): H 9.060 9.060 8.945 0.115 RESID 403 (E): N 123.280 123.280 124.319 -1.039 RESID 403 (E): HA 4.980 4.980 5.088 -0.108 RESID 403 (E): C 174.830 174.830 175.674 -0.844 RESID 403 (E): CA 53.820 53.820 54.476 -0.656 RESID 403 (E): CB 33.200 33.200 31.753 1.447 RESID 403 (E): H 9.110 9.110 8.817 0.293 RESID 404 (C): N 123.780 123.780 126.239 -2.459 RESID 404 (C): HA 4.080 4.080 4.850 -0.770 RESID 404 (C): C 173.370 173.370 174.825 -1.455 RESID 404 (C): CA 57.970 57.970 58.915 -0.945 RESID 404 (C): CB 26.890 26.890 26.144 0.746 RESID 404 (C): H 8.900 8.900 8.659 0.241 RESID 405 (R): N 128.100 128.100 125.187 2.913 RESID 405 (R): HA 5.400 5.400 4.433 0.967 RESID 405 (R): C 174.830 174.830 175.293 -0.463 RESID 405 (R): CA 54.360 54.360 53.461 0.899 RESID 405 (R): CB 35.440 35.440 30.915 4.525 RESID 405 (R): H 8.840 8.840 7.687 1.153 RESID 406 (V): N 109.230 109.230 110.972 -1.742 RESID 406 (V): HA 4.770 4.770 4.523 0.247 RESID 406 (V): C 179.040 179.040 176.827 2.213 RESID 406 (V): CA 59.890 59.890 60.190 -0.300 RESID 406 (V): CB 33.380 33.380 35.431 -2.051 RESID 406 (V): H 7.680 7.680 7.843 -0.163 RESID 407 (G): N 108.330 108.330 109.948 -1.618 RESID 407 (G): C 174.570 174.570 175.188 -0.618 RESID 407 (G): CA 48.020 48.020 47.647 0.373 RESID 407 (G): H 8.440 8.440 9.119 -0.679 RESID 408 (D): N 118.580 118.580 119.560 -0.980 RESID 408 (D): HA 4.570 4.570 4.570 -0.000 RESID 408 (D): C 176.990 176.990 177.337 -0.347 RESID 408 (D): CA 54.140 54.140 54.526 -0.386 RESID 408 (D): CB 39.680 39.680 40.429 -0.749 RESID 408 (D): H 7.920 7.920 8.136 -0.216 RESID 409 (G): N 108.240 108.240 108.890 -0.650 RESID 409 (G): C 174.070 174.070 174.316 -0.246 RESID 409 (G): CA 44.930 44.930 45.819 -0.889 RESID 409 (G): H 8.370 8.370 8.297 0.073 RESID 410 (T): N 119.570 119.570 116.059 3.511 RESID 410 (T): HA 3.990 3.990 4.474 -0.484 RESID 410 (T): C 173.110 173.110 174.017 -0.907 RESID 410 (T): CA 65.630 65.630 61.710 3.920 RESID 410 (T): CB 68.420 68.420 70.084 -1.664 RESID 410 (T): H 8.090 8.090 7.648 0.442 RESID 411 (V): N 127.040 127.040 127.298 -0.258 RESID 411 (V): HA 4.020 4.020 3.816 0.204 RESID 411 (V): C 176.390 176.390 175.913 0.477 RESID 411 (V): CA 62.690 62.690 63.328 -0.638 RESID 411 (V): CB 32.230 32.230 30.930 1.300 RESID 411 (V): H 8.460 8.460 8.656 -0.196 RESID 412 (L): N 128.380 128.380 128.362 0.018 RESID 412 (L): HA 4.350 4.350 4.526 -0.176 RESID 412 (L): C 177.350 177.350 176.110 1.240 RESID 412 (L): CA 55.620 55.620 56.452 -0.832 RESID 412 (L): CB 43.140 43.140 43.681 -0.541 RESID 412 (L): H 9.260 9.260 8.224 1.036 RESID 413 (G): N 102.380 102.380 102.717 -0.337 RESID 413 (G): C 170.790 170.790 172.905 -2.115 RESID 413 (G): CA 45.240 45.240 44.288 0.952 RESID 413 (G): H 7.250 7.250 7.836 -0.586 RESID 414 (T): N 118.690 118.690 114.747 3.943 RESID 414 (T): HA 5.080 5.080 5.087 -0.007 RESID 414 (T): C 173.080 173.080 173.900 -0.820 RESID 414 (T): CA 62.770 62.770 61.908 0.862 RESID 414 (T): CB 70.650 70.650 72.722 -2.072 RESID 414 (T): H 8.610 8.610 7.926 0.684 RESID 415 (G): N 115.550 115.550 111.858 3.692 RESID 415 (G): C 170.690 170.690 171.389 -0.699 RESID 415 (G): CA 44.020 44.020 45.328 -1.308 RESID 415 (G): H 9.510 9.510 9.068 0.442 RESID 416 (V): N 119.950 119.950 121.218 -1.268 RESID 416 (V): HA 5.310 5.310 5.003 0.307 RESID 416 (V): C 176.260 176.260 175.829 0.431 RESID 416 (V): CA 59.760 59.760 60.772 -1.012 RESID 416 (V): CB 34.900 34.900 35.459 -0.559 RESID 416 (V): H 8.000 8.000 8.290 -0.290 RESID 417 (G): N 109.190 109.190 111.920 -2.730 RESID 417 (G): C 172.910 172.910 173.425 -0.515 RESID 417 (G): CA 45.540 45.540 44.866 0.674 RESID 417 (G): H 8.340 8.340 8.382 -0.042 RESID 418 (R): N 118.580 118.580 119.366 -0.786 RESID 418 (R): HA 4.370 4.370 3.909 0.461 RESID 418 (R): C 175.000 175.000 175.014 -0.014 RESID 418 (R): CA 57.990 57.990 58.341 -0.351 RESID 418 (R): CB 30.010 30.010 30.421 -0.411 RESID 418 (R): H 8.800 8.800 8.634 0.166 RESID 419 (N): N 110.790 110.790 114.595 -3.805 RESID 419 (N): HA 4.660 4.660 4.811 -0.151 RESID 419 (N): C 174.770 174.770 175.532 -0.762 RESID 419 (N): CA 51.780 51.780 51.830 -0.049 RESID 419 (N): CB 40.890 40.890 41.440 -0.550 RESID 419 (N): H 7.320 7.320 7.623 -0.303 RESID 420 (I): N 118.080 118.080 120.777 -2.697 RESID 420 (I): HA 3.680 3.680 3.839 -0.159 RESID 420 (I): C 178.110 178.110 177.526 0.584 RESID 420 (I): CA 64.520 64.520 64.347 0.173 RESID 420 (I): CB 38.370 38.370 37.863 0.507 RESID 420 (I): H 8.400 8.400 8.635 -0.235 RESID 421 (K): N 124.600 124.600 122.044 2.556 RESID 421 (K): HA 3.960 3.960 4.237 -0.277 RESID 421 (K): C 179.240 179.240 178.081 1.159 RESID 421 (K): CA 59.780 59.780 59.222 0.558 RESID 421 (K): CB 31.530 31.530 31.577 -0.047 RESID 421 (K): H 8.090 8.090 8.050 0.040 RESID 422 (I): N 119.330 119.330 119.362 -0.032 RESID 422 (I): HA 3.730 3.730 3.749 -0.019 RESID 422 (I): C 175.560 175.560 178.103 -2.543 RESID 422 (I): CA 63.350 63.350 63.039 0.311 RESID 422 (I): CB 38.010 38.010 36.462 1.548 RESID 422 (I): H 8.470 8.470 8.071 0.399 RESID 423 (A): N 121.950 121.950 122.379 -0.429 RESID 423 (A): HA 3.600 3.600 4.133 -0.533 RESID 423 (A): C 179.340 179.340 179.542 -0.202 RESID 423 (A): CA 55.940 55.940 55.513 0.427 RESID 423 (A): CB 18.210 18.210 18.303 -0.093 RESID 423 (A): H 8.030 8.030 8.154 -0.124 RESID 424 (G): N 104.130 104.130 107.968 -3.838 RESID 424 (G): C 175.060 175.060 176.110 -1.050 RESID 424 (G): CA 47.320 47.320 46.936 0.384 RESID 424 (G): H 8.000 8.000 7.618 0.382 RESID 425 (I): N 122.450 122.450 123.118 -0.668 RESID 425 (I): HA 3.520 3.520 3.512 0.008 RESID 425 (I): C 178.340 178.340 177.782 0.558 RESID 425 (I): CA 65.450 65.450 65.715 -0.265 RESID 425 (I): CB 37.460 37.460 37.629 -0.169 RESID 425 (I): H 7.600 7.600 8.751 -1.151 RESID 426 (R): N 118.170 118.170 119.991 -1.821 RESID 426 (R): HA 4.100 4.100 3.937 0.163 RESID 426 (R): C 178.540 178.540 178.878 -0.338 RESID 426 (R): CA 59.480 59.480 59.081 0.399 RESID 426 (R): CB 29.490 29.490 29.773 -0.283 RESID 426 (R): H 8.300 8.300 8.056 0.244 RESID 427 (A): N 124.330 124.330 121.751 2.579 RESID 427 (A): HA 3.720 3.720 4.406 -0.686 RESID 427 (A): C 179.140 179.140 179.375 -0.235 RESID 427 (A): CA 55.920 55.920 54.822 1.098 RESID 427 (A): CB 18.220 18.220 18.428 -0.208 RESID 427 (A): H 8.240 8.240 8.443 -0.203 RESID 428 (A): N 120.240 120.240 121.907 -1.667 RESID 428 (A): HA 4.130 4.130 4.027 0.103 RESID 428 (A): C 179.370 179.370 180.000 -0.630 RESID 428 (A): CA 55.020 55.020 55.301 -0.281 RESID 428 (A): CB 17.630 17.630 18.059 -0.429 RESID 428 (A): H 7.720 7.720 8.530 -0.810 RESID 429 (E): N 117.580 117.580 118.025 -0.445 RESID 429 (E): HA 3.800 3.800 3.950 -0.150 RESID 429 (E): C 179.570 179.570 178.477 1.093 RESID 429 (E): CA 59.790 59.790 59.875 -0.085 RESID 429 (E): CB 29.950 29.950 29.722 0.228 RESID 429 (E): H 8.730 8.730 8.254 0.476 RESID 430 (N): N 117.240 117.240 118.754 -1.514 RESID 430 (N): HA 4.530 4.530 4.394 0.136 RESID 430 (N): C 178.710 178.710 177.725 0.985 RESID 430 (N): CA 56.220 56.220 56.436 -0.216 RESID 430 (N): CB 38.690 38.690 38.363 0.327 RESID 430 (N): H 8.260 8.260 8.315 -0.055 RESID 431 (A): N 126.170 126.170 121.687 4.483 RESID 431 (A): HA 4.200 4.200 4.155 0.045 RESID 431 (A): C 178.970 178.970 178.696 0.274 RESID 431 (A): CA 55.360 55.360 54.381 0.979 RESID 431 (A): CB 19.410 19.410 18.590 0.820 RESID 431 (A): H 8.160 8.160 8.300 -0.140 RESID 432 (L): N 114.310 114.310 118.486 -4.176 RESID 432 (L): HA 3.960 3.960 4.138 -0.178 RESID 432 (L): C 177.480 177.480 178.370 -0.890 RESID 432 (L): CA 56.770 56.770 57.118 -0.348 RESID 432 (L): CB 42.260 42.260 42.270 -0.010 RESID 432 (L): H 7.980 7.980 7.786 0.194 RESID 433 (R): N 115.000 115.000 117.023 -2.023 RESID 433 (R): HA 4.190 4.190 4.071 0.119 RESID 433 (R): C 176.650 176.650 177.259 -0.609 RESID 433 (R): CA 56.970 56.970 56.619 0.351 RESID 433 (R): CB 30.880 30.880 29.543 1.337 RESID 433 (R): H 7.250 7.250 8.325 -1.075 RESID 434 (D): N 120.660 120.660 121.644 -0.984 RESID 434 (D): HA 4.790 4.790 4.637 0.153 RESID 434 (D): C 175.060 175.060 176.360 -1.300 RESID 434 (D): CA 52.350 52.350 55.152 -2.802 RESID 434 (D): CB 39.590 39.590 40.994 -1.404 RESID 434 (D): H 7.700 7.700 7.622 0.078 RESID 435 (K): N 122.980 122.980 127.716 -4.736 RESID 435 (K): HA 3.890 3.890 3.956 -0.066 RESID 435 (K): C 178.510 178.510 178.184 0.326 RESID 435 (K): CA 59.480 59.480 60.117 -0.637 RESID 435 (K): CB 32.430 32.430 32.716 -0.286 RESID 435 (K): H 7.840 7.840 8.370 -0.530 RESID 436 (K): N 118.400 118.400 119.210 -0.810 RESID 436 (K): HA 4.140 4.140 3.893 0.247 RESID 436 (K): C 179.540 179.540 179.180 0.360 RESID 436 (K): CA 59.230 59.230 59.708 -0.478 RESID 436 (K): CB 32.180 32.180 31.601 0.579 RESID 436 (K): H 8.180 8.180 8.509 -0.329 RESID 437 (M): N 121.870 121.870 116.165 5.705 RESID 437 (M): HA 4.280 4.280 4.144 0.136 RESID 437 (M): C 178.410 178.410 178.365 0.045 RESID 437 (M): CA 58.080 58.080 58.584 -0.503 RESID 437 (M): CB 31.590 31.590 31.836 -0.246 RESID 437 (M): H 7.560 7.560 7.602 -0.042 RESID 438 (L): N 119.120 119.120 121.986 -2.866 RESID 438 (L): HA 4.060 4.060 3.947 0.113 RESID 438 (L): C 179.670 179.670 178.776 0.894 RESID 438 (L): CA 58.220 58.220 59.700 -1.480 RESID 438 (L): CB 41.910 41.910 41.264 0.646 RESID 438 (L): H 8.230 8.230 7.787 0.443 RESID 439 (D): N 118.070 118.070 117.866 0.204 RESID 439 (D): HA 4.360 4.360 4.395 -0.035 RESID 439 (D): C 178.110 178.110 178.900 -0.790 RESID 439 (D): CA 57.430 57.430 57.370 0.060 RESID 439 (D): CB 41.390 41.390 40.958 0.432 RESID 439 (D): H 8.170 8.170 8.547 -0.377 RESID 440 (F): N 119.700 119.700 122.187 -2.487 RESID 440 (F): HA 4.060 4.060 4.211 -0.151 RESID 440 (F): C 178.610 178.610 177.181 1.429 RESID 440 (F): CA 61.840 61.840 60.941 0.900 RESID 440 (F): CB 38.680 38.680 38.871 -0.191 RESID 440 (F): H 7.710 7.710 7.849 -0.139 RESID 441 (Y): N 117.670 117.670 119.502 -1.832 RESID 441 (Y): HA 4.080 4.080 3.663 0.417 RESID 441 (Y): C 178.510 178.510 178.273 0.237 RESID 441 (Y): CA 63.310 63.310 60.534 2.776 RESID 441 (Y): CB 38.200 38.200 37.125 1.075 RESID 441 (Y): H 8.290 8.290 8.752 -0.462 RESID 442 (A): N 124.830 124.830 121.211 3.619 RESID 442 (A): HA 4.180 4.180 3.952 0.228 RESID 442 (A): C 181.130 181.130 179.330 1.800 RESID 442 (A): CA 55.930 55.930 55.567 0.363 RESID 442 (A): CB 18.220 18.220 18.088 0.132 RESID 442 (A): H 9.030 9.030 8.935 0.095 RESID 443 (K): N 119.030 119.030 118.439 0.591 RESID 443 (K): HA 3.960 3.960 3.900 0.060 RESID 443 (K): C 179.040 179.040 179.266 -0.226 RESID 443 (K): CA 59.040 59.040 59.230 -0.190 RESID 443 (K): CB 32.370 32.370 31.916 0.454 RESID 443 (K): H 7.830 7.830 7.707 0.123 RESID 444 (Q): N 119.520 119.520 118.750 0.770 RESID 444 (Q): HA 3.970 3.970 3.922 0.048 RESID 444 (Q): C 178.210 178.210 177.443 0.767 RESID 444 (Q): CA 58.470 58.470 58.522 -0.052 RESID 444 (Q): CB 28.910 28.910 28.514 0.396 RESID 444 (Q): H 7.520 7.520 7.906 -0.386 RESID 445 (R): N 119.400 119.400 118.034 1.366 RESID 445 (R): HA 3.990 3.990 3.821 0.169 RESID 445 (R): C 177.580 177.580 178.773 -1.193 RESID 445 (R): CA 59.490 59.490 58.146 1.344 RESID 445 (R): CB 29.770 29.770 29.433 0.337 RESID 445 (R): H 8.090 8.090 8.080 0.010 RESID 446 (A): N 119.780 119.780 119.514 0.266 RESID 446 (A): HA 4.100 4.100 4.170 -0.070 RESID 446 (A): C 175.460 175.460 177.799 -2.339 RESID 446 (A): CA 53.520 53.520 53.696 -0.176 RESID 446 (A): CB 18.500 18.500 18.641 -0.141 RESID 446 (A): H 7.510 7.510 7.680 -0.170 RESID 447 (A): N 119.620 119.620 120.762 -1.142 RESID 447 (A): HA 4.230 4.230 4.468 -0.238 RESID 447 (A): C 177.420 177.420 176.996 0.424 RESID 447 (A): CA 52.270 52.270 50.677 1.593 RESID 447 (A): CB 19.090 19.090 18.311 0.778 RESID 447 (A): H 7.310 7.310 7.454 -0.144 RESID 448 (I): N 121.060 121.060 121.337 -0.277 RESID 448 (I): HA 4.240 4.240 3.778 0.462 RESID 448 (I): CA 58.960 58.960 61.130 -2.170 RESID 448 (I): CB 38.010 38.010 37.777 0.233 RESID 448 (I): H 7.300 7.300 7.159 0.141 RESID 449 (P): C 176.990 176.990 176.854 0.136 RESID 449 (P): CA 63.100 63.100 64.210 -1.110 RESID 449 (P): CB 31.940 31.940 32.066 -0.126 RESID 450 (R): N 121.790 121.790 118.766 3.024 RESID 450 (R): HA 4.360 4.360 4.415 -0.055 RESID 450 (R): C 176.560 176.560 175.238 1.322 RESID 450 (R): CA 56.220 56.220 55.559 0.661 RESID 450 (R): CB 30.860 30.860 31.409 -0.549 RESID 450 (R): H 8.400 8.400 7.924 0.476 RESID 451 (S): N 116.620 116.620 115.343 1.277 RESID 451 (S): HA 4.570 4.570 4.303 0.267 RESID 451 (S): C 174.470 174.470 174.672 -0.202 RESID 451 (S): CA 58.490 58.490 58.355 0.135 RESID 451 (S): CB 63.810 63.810 63.292 0.518 RESID 451 (S): H 8.330 8.330 8.367 -0.037 RESID 452 (E): N 123.060 123.060 123.309 -0.249 RESID 452 (E): HA 4.400 4.400 4.168 0.232 RESID 452 (E): C 175.560 175.560 175.786 -0.226 RESID 452 (E): CA 56.590 56.590 57.971 -1.381 RESID 452 (E): CB 30.340 30.340 30.029 0.311 RESID 452 (E): H 8.390 8.390 8.755 -0.365 N HA C CA CB H RESID 366 (L): 1.122 0.192 -0.260 -0.092 1.117 -0.056 RESID 367 (D): 0.643 -0.088 -0.056 0.913 -2.791 0.058 RESID 368 (M): 2.677 -0.127 0.290 -1.072 -1.580 -0.075 RESID 369 (N): 1.824 -0.245 1.565 0.370 0.590 -0.047 RESID 370 (A): -4.055 -0.178 0.916 1.524 0.969 -0.192 RESID 371 (K): -5.402 -0.291 1.602 1.377 0.708 -0.586 RESID 372 (R): 0.560 -0.132 0.840 0.415 0.153 -0.405 RESID 373 (Q): 1.392 0.017 0.313 -0.433 0.035 0.538 RESID 374 (L): -0.779 0.018 -0.688 0.017 0.585 -0.523 RESID 375 (Y): -0.827 -0.508 -0.088 1.849 0.313 -0.088 RESID 376 (S): 0.619 0.201 -0.308 0.582 -0.335 0.485 RESID 377 (L): -0.455 0.241 0.573 -0.848 -0.806 -0.608 RESID 378 (I): -6.100 0.353 -1.813 -1.252 1.233 -0.490 RESID 379 (G): -0.580 ----- 0.955 -0.067 ----- 0.676 RESID 380 (Y): -4.605 0.331 ----- -0.727 -2.464 -1.094 RESID 381 (A): ----- ----- 2.609 2.233 -0.676 ----- RESID 382 (S): -1.297 ----- -1.879 0.665 -0.801 0.808 RESID 383 (L): 2.403 -0.366 -0.841 0.502 -0.484 -1.204 RESID 384 (R): -3.467 -0.207 -0.366 -0.136 -0.777 -0.307 RESID 385 (L): 8.536 0.043 0.396 1.300 1.106 0.431 RESID 386 (H): 7.789 0.486 -2.260 1.231 -1.794 1.457 RESID 387 (Y): 0.241 0.364 1.004 0.372 -0.637 0.177 RESID 388 (V): 0.073 -0.262 0.392 0.976 0.802 0.728 RESID 389 (T): 1.439 -0.562 -0.648 1.150 -0.877 0.582 RESID 390 (V): 2.020 -0.015 -0.241 -0.834 0.009 0.170 RESID 391 (K): 2.611 -0.121 0.178 0.958 -0.392 0.296 RESID 392 (K): 8.385 -0.190 ----- 1.228 -0.237 0.371 RESID 393 (P): ----- ----- 0.390 -0.042 0.916 ----- RESID 394 (T): -1.528 0.213 0.761 -0.239 1.126 0.105 RESID 395 (A): -3.347 0.563 0.552 0.429 0.498 0.000 RESID 396 (V): -2.130 0.074 1.810 -1.730 0.497 -0.362 RESID 397 (D): -0.659 -0.125 ----- 0.424 -2.370 -0.668 RESID 398 (P): ----- ----- -0.262 0.476 1.181 ----- RESID 399 (N): 0.682 -0.246 0.257 1.669 -1.348 0.004 RESID 400 (S): 0.394 -0.184 0.266 -0.295 0.847 0.183 RESID 401 (I): -3.394 0.402 0.837 0.561 -1.197 -0.605 RESID 402 (V): 4.163 -0.297 0.022 -0.448 -0.753 0.115 RESID 403 (E): -1.039 -0.108 -0.844 -0.656 1.447 0.293 RESID 404 (C): -2.459 -0.770 -1.455 -0.945 0.746 0.241 RESID 405 (R): 2.913 0.967 -0.463 0.899 4.525 1.153 RESID 406 (V): -1.742 0.247 2.213 -0.300 -2.051 -0.163 RESID 407 (G): -1.618 ----- -0.618 0.373 ----- -0.679 RESID 408 (D): -0.980 -0.000 -0.347 -0.386 -0.749 -0.216 RESID 409 (G): -0.650 ----- -0.246 -0.889 ----- 0.073 RESID 410 (T): 3.511 -0.484 -0.907 3.920 -1.664 0.442 RESID 411 (V): -0.258 0.204 0.477 -0.638 1.300 -0.196 RESID 412 (L): 0.018 -0.176 1.240 -0.832 -0.541 1.036 RESID 413 (G): -0.337 ----- -2.115 0.952 ----- -0.586 RESID 414 (T): 3.943 -0.007 -0.820 0.862 -2.072 0.684 RESID 415 (G): 3.692 ----- -0.699 -1.308 ----- 0.442 RESID 416 (V): -1.268 0.307 0.431 -1.012 -0.559 -0.290 RESID 417 (G): -2.730 ----- -0.515 0.674 ----- -0.042 RESID 418 (R): -0.786 0.461 -0.014 -0.351 -0.411 0.166 RESID 419 (N): -3.805 -0.151 -0.762 -0.049 -0.550 -0.303 RESID 420 (I): -2.697 -0.159 0.584 0.173 0.507 -0.235 RESID 421 (K): 2.556 -0.277 1.159 0.558 -0.047 0.040 RESID 422 (I): -0.032 -0.019 -2.543 0.311 1.548 0.399 RESID 423 (A): -0.429 -0.533 -0.202 0.427 -0.093 -0.124 RESID 424 (G): -3.838 ----- -1.050 0.384 ----- 0.382 RESID 425 (I): -0.668 0.008 0.558 -0.265 -0.169 -1.151 RESID 426 (R): -1.821 0.163 -0.338 0.399 -0.283 0.244 RESID 427 (A): 2.579 -0.686 -0.235 1.098 -0.208 -0.203 RESID 428 (A): -1.667 0.103 -0.630 -0.281 -0.429 -0.810 RESID 429 (E): -0.445 -0.150 1.093 -0.085 0.228 0.476 RESID 430 (N): -1.514 0.136 0.985 -0.216 0.327 -0.055 RESID 431 (A): 4.483 0.045 0.274 0.979 0.820 -0.140 RESID 432 (L): -4.176 -0.178 -0.890 -0.348 -0.010 0.194 RESID 433 (R): -2.023 0.119 -0.609 0.351 1.337 -1.075 RESID 434 (D): -0.984 0.153 -1.300 -2.802 -1.404 0.078 RESID 435 (K): -4.736 -0.066 0.326 -0.637 -0.286 -0.530 RESID 436 (K): -0.810 0.247 0.360 -0.478 0.579 -0.329 RESID 437 (M): 5.705 0.136 0.045 -0.503 -0.246 -0.042 RESID 438 (L): -2.866 0.113 0.894 -1.480 0.646 0.443 RESID 439 (D): 0.204 -0.035 -0.790 0.060 0.432 -0.377 RESID 440 (F): -2.487 -0.151 1.429 0.900 -0.191 -0.139 RESID 441 (Y): -1.832 0.417 0.237 2.776 1.075 -0.462 RESID 442 (A): 3.619 0.228 1.800 0.363 0.132 0.095 RESID 443 (K): 0.591 0.060 -0.226 -0.190 0.454 0.123 RESID 444 (Q): 0.770 0.048 0.767 -0.052 0.396 -0.386 RESID 445 (R): 1.366 0.169 -1.193 1.344 0.337 0.010 RESID 446 (A): 0.266 -0.070 -2.339 -0.176 -0.141 -0.170 RESID 447 (A): -1.142 -0.238 0.424 1.593 0.778 -0.144 RESID 448 (I): -0.277 0.462 ----- -2.170 0.233 0.141 RESID 449 (P): ----- ----- 0.136 -1.110 -0.126 ----- RESID 450 (R): 3.024 -0.055 1.322 0.661 -0.549 0.476 RESID 451 (S): 1.277 0.267 -0.202 0.135 0.518 -0.037 RESID 452 (E): -0.249 0.232 -0.226 -1.381 0.311 -0.365 DATA CS_STAT_INFO N RMS: 2.867 ppm Count: 83 Average Difference: 0.035 +/- 2.884 ppm DATA CS_STAT_INFO HA RMS: 0.323 ppm Count: 89 Average Difference: 0.007 +/- 0.325 ppm DATA CS_STAT_INFO C RMS: 1.010 ppm Count: 84 Average Difference: -0.022 +/- 1.015 ppm DATA CS_STAT_INFO CA RMS: 1.042 ppm Count: 88 Average Difference: -0.160 +/- 1.035 ppm DATA CS_STAT_INFO CB RMS: 1.078 ppm Count: 81 Average Difference: 0.023 +/- 1.085 ppm DATA CS_STAT_INFO HN RMS: 0.494 ppm Count: 83 Average Difference: 0.021 +/- 0.497 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 365 (S): C 174.340 174.340 173.899 0.441 RESID 365 (S): CA 58.460 58.460 57.584 0.875 RESID 365 (S): CB 63.780 63.780 64.165 -0.385 RESID 366 (L): N 124.110 124.110 125.423 -1.313 RESID 366 (L): HA 4.430 4.430 4.543 -0.113 RESID 366 (L): C 176.490 176.490 176.278 0.212 RESID 366 (L): CA 55.810 55.810 54.568 1.242 RESID 366 (L): CB 43.060 43.060 43.738 -0.678 RESID 366 (L): H 8.320 8.320 8.455 -0.135 RESID 367 (D): N 122.580 122.580 122.536 0.044 RESID 367 (D): HA 4.710 4.710 4.854 -0.144 RESID 367 (D): C 176.160 176.160 176.363 -0.203 RESID 367 (D): CA 53.960 53.960 53.373 0.587 RESID 367 (D): CB 40.420 40.420 42.498 -2.078 RESID 367 (D): H 8.440 8.440 8.391 0.049 RESID 368 (M): N 121.430 121.430 116.821 4.609 RESID 368 (M): HA 4.420 4.420 4.586 -0.166 RESID 368 (M): C 176.420 176.420 176.290 0.130 RESID 368 (M): CA 55.440 55.440 56.221 -0.781 RESID 368 (M): CB 31.950 31.950 33.472 -1.522 RESID 368 (M): H 8.260 8.260 8.182 0.078 RESID 369 (N): N 118.940 118.940 119.075 -0.135 RESID 369 (N): HA 4.710 4.710 4.960 -0.250 RESID 369 (N): C 176.220 176.220 174.495 1.725 RESID 369 (N): CA 52.850 52.850 52.817 0.033 RESID 369 (N): CB 39.300 39.300 39.613 -0.313 RESID 369 (N): H 8.250 8.250 8.029 0.221 RESID 370 (A): N 122.770 122.770 126.551 -3.781 RESID 370 (A): HA 3.970 3.970 4.169 -0.199 RESID 370 (A): C 179.140 179.140 178.156 0.984 RESID 370 (A): CA 56.390 56.390 54.756 1.634 RESID 370 (A): CB 20.180 20.180 19.279 0.901 RESID 370 (A): H 8.310 8.310 8.507 -0.197 RESID 371 (K): N 114.270 114.270 119.310 -5.040 RESID 371 (K): HA 3.870 3.870 4.199 -0.329 RESID 371 (K): C 180.460 180.460 179.000 1.460 RESID 371 (K): CA 60.260 60.260 58.676 1.583 RESID 371 (K): CB 32.080 32.080 31.329 0.751 RESID 371 (K): H 7.920 7.920 8.478 -0.558 RESID 372 (R): N 121.090 121.090 120.737 0.353 RESID 372 (R): HA 4.090 4.090 4.244 -0.154 RESID 372 (R): C 179.210 179.210 178.263 0.947 RESID 372 (R): CA 59.110 59.110 58.690 0.420 RESID 372 (R): CB 29.810 29.810 29.637 0.173 RESID 372 (R): H 7.630 7.630 7.919 -0.289 RESID 373 (Q): N 121.420 121.420 120.108 1.312 RESID 373 (Q): HA 4.070 4.070 4.063 0.007 RESID 373 (Q): C 178.770 178.770 178.388 0.382 RESID 373 (Q): CA 58.850 58.850 59.167 -0.317 RESID 373 (Q): CB 28.470 28.470 28.364 0.106 RESID 373 (Q): H 8.500 8.500 7.818 0.682 RESID 374 (L): N 119.830 119.830 120.694 -0.864 RESID 374 (L): HA 4.030 4.030 3.999 0.031 RESID 374 (L): C 178.010 178.010 178.652 -0.642 RESID 374 (L): CA 58.720 58.720 58.649 0.071 RESID 374 (L): CB 42.000 42.000 41.208 0.792 RESID 374 (L): H 8.380 8.380 8.894 -0.514 RESID 375 (Y): N 118.100 118.100 118.901 -0.801 RESID 375 (Y): HA 3.550 3.550 4.087 -0.537 RESID 375 (Y): C 178.640 178.640 178.718 -0.078 RESID 375 (Y): CA 62.430 62.430 60.404 2.026 RESID 375 (Y): CB 38.090 38.090 37.781 0.309 RESID 375 (Y): H 7.860 7.860 7.917 -0.057 RESID 376 (S): N 114.880 114.880 114.370 0.510 RESID 376 (S): HA 4.240 4.240 4.029 0.211 RESID 376 (S): C 175.730 175.730 175.943 -0.213 RESID 376 (S): CA 61.560 61.560 60.940 0.620 RESID 376 (S): CB 62.850 62.850 63.236 -0.386 RESID 376 (S): H 8.450 8.450 7.893 0.557 RESID 377 (L): N 120.780 120.780 121.373 -0.593 RESID 377 (L): HA 4.310 4.310 4.076 0.234 RESID 377 (L): C 178.480 178.480 177.930 0.550 RESID 377 (L): CA 57.290 57.290 58.007 -0.717 RESID 377 (L): CB 41.650 41.650 42.406 -0.756 RESID 377 (L): H 7.540 7.540 8.262 -0.722 RESID 378 (I): N 106.340 106.340 112.770 -6.430 RESID 378 (I): HA 4.550 4.550 4.173 0.377 RESID 378 (I): C 174.800 174.800 176.545 -1.745 RESID 378 (I): CA 60.650 60.650 61.935 -1.285 RESID 378 (I): CB 41.060 41.060 39.684 1.376 RESID 378 (I): H 7.430 7.430 7.870 -0.440 RESID 379 (G): N 108.400 108.400 108.816 -0.416 RESID 379 (G): C 173.710 173.710 173.026 0.684 RESID 379 (G): CA 45.810 45.810 45.922 -0.112 RESID 379 (G): H 8.210 8.210 7.613 0.597 RESID 380 (Y): N 115.480 115.480 121.187 -5.707 RESID 380 (Y): HA 4.650 4.650 4.533 0.117 RESID 380 (Y): CA 56.490 56.490 57.145 -0.655 RESID 380 (Y): CB 38.090 38.090 41.026 -2.937 RESID 380 (Y): H 6.680 6.680 8.010 -1.330 RESID 381 (A): C 180.600 180.600 177.942 2.658 RESID 381 (A): CA 57.100 57.100 54.922 2.178 RESID 381 (A): CB 18.230 18.230 18.817 -0.588 RESID 382 (S): N 110.810 110.810 111.747 -0.937 RESID 382 (S): C 174.270 174.270 176.089 -1.819 RESID 382 (S): CA 60.100 60.100 59.185 0.915 RESID 382 (S): CB 62.480 62.480 63.534 -1.054 RESID 382 (S): H 8.660 8.660 7.862 0.797 RESID 383 (L): N 124.270 124.270 122.083 2.187 RESID 383 (L): HA 3.780 3.780 4.372 -0.592 RESID 383 (L): C 176.420 176.420 176.843 -0.423 RESID 383 (L): CA 55.810 55.810 54.771 1.039 RESID 383 (L): CB 41.350 41.350 42.384 -1.034 RESID 383 (L): H 6.850 6.850 8.288 -1.438 RESID 384 (R): N 113.910 113.910 117.594 -3.684 RESID 384 (R): HA 3.800 3.800 4.024 -0.224 RESID 384 (R): C 174.870 174.870 175.143 -0.273 RESID 384 (R): CA 56.520 56.520 56.846 -0.326 RESID 384 (R): CB 27.490 27.490 28.422 -0.932 RESID 384 (R): H 7.520 7.520 8.015 -0.495 RESID 385 (L): N 124.270 124.270 115.777 8.493 RESID 385 (L): HA 4.730 4.730 4.627 0.103 RESID 385 (L): C 177.320 177.320 177.036 0.284 RESID 385 (L): CA 55.810 55.810 54.252 1.558 RESID 385 (L): CB 42.830 42.830 41.787 1.043 RESID 385 (L): H 8.450 8.450 7.987 0.463 RESID 386 (H): N 125.850 125.850 117.400 8.450 RESID 386 (H): HA 4.860 4.860 4.597 0.263 RESID 386 (H): C 170.390 170.390 172.686 -2.296 RESID 386 (H): CA 55.440 55.440 54.320 1.120 RESID 386 (H): CB 30.370 30.370 32.262 -1.892 RESID 386 (H): H 9.500 9.500 8.185 1.315 RESID 387 (Y): N 118.860 118.860 118.663 0.197 RESID 387 (Y): HA 5.080 5.080 4.855 0.225 RESID 387 (Y): C 176.120 176.120 175.102 1.018 RESID 387 (Y): CA 57.240 57.240 57.081 0.159 RESID 387 (Y): CB 39.280 39.280 40.484 -1.204 RESID 387 (Y): H 8.590 8.590 8.583 0.007 RESID 388 (V): N 124.730 124.730 124.013 0.717 RESID 388 (V): HA 4.320 4.320 4.610 -0.290 RESID 388 (V): C 175.100 175.100 174.694 0.406 RESID 388 (V): CA 61.030 61.030 59.864 1.166 RESID 388 (V): CB 35.730 35.730 35.363 0.367 RESID 388 (V): H 9.240 9.240 8.588 0.652 RESID 389 (T): N 126.440 126.440 124.951 1.489 RESID 389 (T): HA 4.320 4.320 4.939 -0.619 RESID 389 (T): C 174.200 174.200 174.790 -0.590 RESID 389 (T): CA 62.910 62.910 61.712 1.198 RESID 389 (T): CB 67.860 67.860 68.958 -1.098 RESID 389 (T): H 9.170 9.170 8.592 0.578 RESID 390 (V): N 127.280 127.280 125.497 1.783 RESID 390 (V): HA 4.150 4.150 4.139 0.011 RESID 390 (V): C 175.790 175.790 175.639 0.151 RESID 390 (V): CA 62.600 62.600 63.612 -1.012 RESID 390 (V): CB 32.330 32.330 32.466 -0.136 RESID 390 (V): H 8.640 8.640 8.672 -0.032 RESID 391 (K): N 121.760 121.760 118.731 3.029 RESID 391 (K): HA 4.540 4.540 4.648 -0.108 RESID 391 (K): C 174.530 174.530 174.294 0.236 RESID 391 (K): CA 56.500 56.500 55.532 0.968 RESID 391 (K): CB 35.730 35.730 36.069 -0.339 RESID 391 (K): H 7.790 7.790 7.497 0.293 RESID 392 (K): N 127.760 127.760 119.108 8.652 RESID 392 (K): HA 4.540 4.540 4.649 -0.109 RESID 392 (K): CA 54.330 54.330 53.075 1.255 RESID 392 (K): CB 32.270 32.270 32.334 -0.064 RESID 392 (K): H 8.670 8.670 8.291 0.379 RESID 393 (P): C 176.520 176.520 176.131 0.389 RESID 393 (P): CA 63.300 63.300 63.316 -0.016 RESID 393 (P): CB 32.440 32.440 31.553 0.887 RESID 394 (T): N 113.260 113.260 115.559 -2.299 RESID 394 (T): HA 4.660 4.660 4.422 0.238 RESID 394 (T): C 175.030 175.030 174.160 0.870 RESID 394 (T): CA 59.520 59.520 59.530 -0.010 RESID 394 (T): CB 72.590 72.590 71.237 1.353 RESID 394 (T): H 8.280 8.280 8.159 0.121 RESID 395 (A): N 121.360 121.360 124.678 -3.318 RESID 395 (A): HA 4.700 4.700 4.181 0.519 RESID 395 (A): C 179.470 179.470 179.138 0.332 RESID 395 (A): CA 54.780 54.780 54.556 0.224 RESID 395 (A): CB 18.550 18.550 18.588 -0.038 RESID 395 (A): H 8.580 8.580 8.532 0.048 RESID 396 (V): N 109.710 109.710 113.889 -4.179 RESID 396 (V): HA 4.080 4.080 3.914 0.166 RESID 396 (V): C 177.520 177.520 176.048 1.472 RESID 396 (V): CA 62.400 62.400 64.245 -1.845 RESID 396 (V): CB 32.450 32.450 32.055 0.395 RESID 396 (V): H 7.310 7.310 7.610 -0.300 RESID 397 (D): N 119.200 119.200 118.720 0.480 RESID 397 (D): HA 5.000 5.000 5.044 -0.044 RESID 397 (D): CA 52.100 52.100 51.969 0.131 RESID 397 (D): CB 41.540 41.540 43.638 -2.098 RESID 397 (D): H 7.260 7.260 7.779 -0.519 RESID 398 (P): C 175.030 175.030 175.311 -0.281 RESID 398 (P): CA 63.300 63.300 62.587 0.713 RESID 398 (P): CB 31.360 31.360 30.467 0.893 RESID 399 (N): N 118.240 118.240 117.863 0.377 RESID 399 (N): HA 4.650 4.650 4.916 -0.266 RESID 399 (N): C 174.140 174.140 173.850 0.290 RESID 399 (N): CA 54.110 54.110 52.137 1.973 RESID 399 (N): CB 40.760 40.760 41.459 -0.699 RESID 399 (N): H 7.990 7.990 7.955 0.035 RESID 400 (S): N 115.380 115.380 115.207 0.173 RESID 400 (S): HA 4.700 4.700 4.864 -0.164 RESID 400 (S): C 172.780 172.780 172.421 0.359 RESID 400 (S): CA 56.480 56.480 57.090 -0.610 RESID 400 (S): CB 65.720 65.720 64.628 1.092 RESID 400 (S): H 8.710 8.710 8.599 0.111 RESID 401 (I): N 120.820 120.820 124.273 -3.453 RESID 401 (I): HA 5.110 5.110 4.420 0.690 RESID 401 (I): C 175.590 175.590 174.698 0.892 RESID 401 (I): CA 60.770 60.770 60.431 0.339 RESID 401 (I): CB 40.680 40.680 41.917 -1.237 RESID 401 (I): H 8.220 8.220 8.922 -0.702 RESID 402 (V): N 128.350 128.350 124.530 3.820 RESID 402 (V): HA 4.980 4.980 5.229 -0.249 RESID 402 (V): C 174.340 174.340 174.221 0.119 RESID 402 (V): CA 59.960 59.960 61.024 -1.064 RESID 402 (V): CB 36.210 36.210 36.822 -0.612 RESID 402 (V): H 9.060 9.060 8.567 0.493 RESID 403 (E): N 123.280 123.280 124.394 -1.114 RESID 403 (E): HA 4.980 4.980 5.080 -0.100 RESID 403 (E): C 174.830 174.830 175.795 -0.965 RESID 403 (E): CA 53.820 53.820 54.329 -0.509 RESID 403 (E): CB 33.200 33.200 31.822 1.378 RESID 403 (E): H 9.110 9.110 8.973 0.137 RESID 404 (C): N 123.780 123.780 126.422 -2.642 RESID 404 (C): HA 4.080 4.080 4.553 -0.473 RESID 404 (C): C 173.370 173.370 174.674 -1.304 RESID 404 (C): CA 57.970 57.970 59.268 -1.298 RESID 404 (C): CB 26.890 26.890 27.072 -0.182 RESID 404 (C): H 8.900 8.900 8.746 0.154 RESID 405 (R): N 128.100 128.100 124.672 3.428 RESID 405 (R): HA 5.400 5.400 5.001 0.399 RESID 405 (R): C 174.830 174.830 175.091 -0.261 RESID 405 (R): CA 54.360 54.360 54.395 -0.035 RESID 405 (R): CB 35.440 35.440 31.720 3.720 RESID 405 (R): H 8.840 8.840 7.678 1.162 RESID 406 (V): N 109.230 109.230 112.574 -3.344 RESID 406 (V): HA 4.770 4.770 4.501 0.269 RESID 406 (V): C 179.040 179.040 177.102 1.938 RESID 406 (V): CA 59.890 59.890 59.375 0.515 RESID 406 (V): CB 33.380 33.380 34.027 -0.647 RESID 406 (V): H 7.680 7.680 7.815 -0.135 RESID 407 (G): N 108.330 108.330 110.909 -2.579 RESID 407 (G): C 174.570 174.570 175.072 -0.502 RESID 407 (G): CA 48.020 48.020 47.622 0.398 RESID 407 (G): H 8.440 8.440 8.766 -0.326 RESID 408 (D): N 118.580 118.580 121.430 -2.850 RESID 408 (D): HA 4.570 4.570 4.594 -0.024 RESID 408 (D): C 176.990 176.990 177.554 -0.564 RESID 408 (D): CA 54.140 54.140 54.116 0.024 RESID 408 (D): CB 39.680 39.680 40.786 -1.107 RESID 408 (D): H 7.920 7.920 7.947 -0.027 RESID 409 (G): N 108.240 108.240 108.954 -0.714 RESID 409 (G): C 174.070 174.070 174.578 -0.508 RESID 409 (G): CA 44.930 44.930 45.888 -0.958 RESID 409 (G): H 8.370 8.370 8.714 -0.344 RESID 410 (T): N 119.570 119.570 116.159 3.411 RESID 410 (T): HA 3.990 3.990 4.555 -0.565 RESID 410 (T): C 173.110 173.110 173.494 -0.384 RESID 410 (T): CA 65.630 65.630 60.952 4.678 RESID 410 (T): CB 68.420 68.420 70.814 -2.394 RESID 410 (T): H 8.090 8.090 7.448 0.642 RESID 411 (V): N 127.040 127.040 123.310 3.730 RESID 411 (V): HA 4.020 4.020 4.086 -0.066 RESID 411 (V): C 176.390 176.390 176.356 0.034 RESID 411 (V): CA 62.690 62.690 62.467 0.223 RESID 411 (V): CB 32.230 32.230 31.358 0.872 RESID 411 (V): H 8.460 8.460 8.335 0.125 RESID 412 (L): N 128.380 128.380 125.580 2.800 RESID 412 (L): HA 4.350 4.350 4.696 -0.346 RESID 412 (L): C 177.350 177.350 176.857 0.493 RESID 412 (L): CA 55.620 55.620 55.654 -0.034 RESID 412 (L): CB 43.140 43.140 42.464 0.676 RESID 412 (L): H 9.260 9.260 8.421 0.839 RESID 413 (G): N 102.380 102.380 104.067 -1.687 RESID 413 (G): C 170.790 170.790 172.944 -2.154 RESID 413 (G): CA 45.240 45.240 44.529 0.712 RESID 413 (G): H 7.250 7.250 7.897 -0.647 RESID 414 (T): N 118.690 118.690 115.198 3.492 RESID 414 (T): HA 5.080 5.080 4.968 0.112 RESID 414 (T): C 173.080 173.080 173.790 -0.710 RESID 414 (T): CA 62.770 62.770 61.864 0.906 RESID 414 (T): CB 70.650 70.650 72.467 -1.817 RESID 414 (T): H 8.610 8.610 9.121 -0.511 RESID 415 (G): N 115.550 115.550 110.650 4.900 RESID 415 (G): C 170.690 170.690 171.673 -0.983 RESID 415 (G): CA 44.020 44.020 45.583 -1.563 RESID 415 (G): H 9.510 9.510 9.097 0.413 RESID 416 (V): N 119.950 119.950 121.472 -1.522 RESID 416 (V): HA 5.310 5.310 4.771 0.539 RESID 416 (V): C 176.260 176.260 175.168 1.092 RESID 416 (V): CA 59.760 59.760 60.653 -0.893 RESID 416 (V): CB 34.900 34.900 34.681 0.219 RESID 416 (V): H 8.000 8.000 8.421 -0.421 RESID 417 (G): N 109.190 109.190 110.608 -1.418 RESID 417 (G): C 172.910 172.910 173.416 -0.506 RESID 417 (G): CA 45.540 45.540 45.016 0.524 RESID 417 (G): H 8.340 8.340 8.508 -0.168 RESID 418 (R): N 118.580 118.580 119.530 -0.950 RESID 418 (R): HA 4.370 4.370 3.964 0.406 RESID 418 (R): C 175.000 175.000 175.186 -0.186 RESID 418 (R): CA 57.990 57.990 58.355 -0.365 RESID 418 (R): CB 30.010 30.010 30.491 -0.481 RESID 418 (R): H 8.800 8.800 8.636 0.164 RESID 419 (N): N 110.790 110.790 114.716 -3.926 RESID 419 (N): HA 4.660 4.660 4.825 -0.165 RESID 419 (N): C 174.770 174.770 175.213 -0.443 RESID 419 (N): CA 51.780 51.780 51.476 0.304 RESID 419 (N): CB 40.890 40.890 40.575 0.314 RESID 419 (N): H 7.320 7.320 7.608 -0.288 RESID 420 (I): N 118.080 118.080 121.046 -2.966 RESID 420 (I): HA 3.680 3.680 3.872 -0.192 RESID 420 (I): C 178.110 178.110 177.608 0.502 RESID 420 (I): CA 64.520 64.520 64.331 0.189 RESID 420 (I): CB 38.370 38.370 38.040 0.330 RESID 420 (I): H 8.400 8.400 8.544 -0.144 RESID 421 (K): N 124.600 124.600 122.028 2.572 RESID 421 (K): HA 3.960 3.960 4.248 -0.288 RESID 421 (K): C 179.240 179.240 178.115 1.125 RESID 421 (K): CA 59.780 59.780 59.244 0.536 RESID 421 (K): CB 31.530 31.530 31.521 0.009 RESID 421 (K): H 8.090 8.090 8.080 0.010 RESID 422 (I): N 119.330 119.330 119.428 -0.098 RESID 422 (I): HA 3.730 3.730 3.739 -0.009 RESID 422 (I): C 175.560 175.560 178.066 -2.506 RESID 422 (I): CA 63.350 63.350 63.101 0.249 RESID 422 (I): CB 38.010 38.010 36.470 1.540 RESID 422 (I): H 8.470 8.470 8.064 0.406 RESID 423 (A): N 121.950 121.950 122.515 -0.565 RESID 423 (A): HA 3.600 3.600 4.082 -0.482 RESID 423 (A): C 179.340 179.340 179.575 -0.235 RESID 423 (A): CA 55.940 55.940 55.627 0.313 RESID 423 (A): CB 18.210 18.210 18.272 -0.062 RESID 423 (A): H 8.030 8.030 8.364 -0.334 RESID 424 (G): N 104.130 104.130 107.909 -3.779 RESID 424 (G): C 175.060 175.060 176.204 -1.144 RESID 424 (G): CA 47.320 47.320 47.052 0.268 RESID 424 (G): H 8.000 8.000 7.820 0.180 RESID 425 (I): N 122.450 122.450 123.229 -0.779 RESID 425 (I): HA 3.520 3.520 3.543 -0.023 RESID 425 (I): C 178.340 178.340 177.807 0.533 RESID 425 (I): CA 65.450 65.450 65.781 -0.331 RESID 425 (I): CB 37.460 37.460 37.657 -0.198 RESID 425 (I): H 7.600 7.600 8.789 -1.189 RESID 426 (R): N 118.170 118.170 119.783 -1.613 RESID 426 (R): HA 4.100 4.100 3.884 0.216 RESID 426 (R): C 178.540 178.540 179.060 -0.520 RESID 426 (R): CA 59.480 59.480 59.314 0.166 RESID 426 (R): CB 29.490 29.490 29.992 -0.502 RESID 426 (R): H 8.300 8.300 8.221 0.079 RESID 427 (A): N 124.330 124.330 121.199 3.131 RESID 427 (A): HA 3.720 3.720 4.393 -0.673 RESID 427 (A): C 179.140 179.140 179.359 -0.219 RESID 427 (A): CA 55.920 55.920 54.778 1.142 RESID 427 (A): CB 18.220 18.220 18.510 -0.290 RESID 427 (A): H 8.240 8.240 8.415 -0.175 RESID 428 (A): N 120.240 120.240 121.943 -1.703 RESID 428 (A): HA 4.130 4.130 4.048 0.082 RESID 428 (A): C 179.370 179.370 179.994 -0.624 RESID 428 (A): CA 55.020 55.020 55.347 -0.327 RESID 428 (A): CB 17.630 17.630 18.136 -0.506 RESID 428 (A): H 7.720 7.720 8.575 -0.855 RESID 429 (E): N 117.580 117.580 117.802 -0.222 RESID 429 (E): HA 3.800 3.800 4.029 -0.229 RESID 429 (E): C 179.570 179.570 178.532 1.038 RESID 429 (E): CA 59.790 59.790 59.640 0.150 RESID 429 (E): CB 29.950 29.950 29.506 0.444 RESID 429 (E): H 8.730 8.730 8.481 0.249 RESID 430 (N): N 117.240 117.240 118.937 -1.697 RESID 430 (N): HA 4.530 4.530 4.455 0.075 RESID 430 (N): C 178.710 178.710 177.573 1.137 RESID 430 (N): CA 56.220 56.220 56.333 -0.113 RESID 430 (N): CB 38.690 38.690 38.488 0.202 RESID 430 (N): H 8.260 8.260 8.051 0.209 RESID 431 (A): N 126.170 126.170 122.986 3.184 RESID 431 (A): HA 4.200 4.200 4.131 0.069 RESID 431 (A): C 178.970 178.970 180.578 -1.608 RESID 431 (A): CA 55.360 55.360 54.640 0.720 RESID 431 (A): CB 19.410 19.410 18.494 0.916 RESID 431 (A): H 8.160 8.160 8.367 -0.207 RESID 432 (L): N 114.310 114.310 120.587 -6.277 RESID 432 (L): HA 3.960 3.960 3.933 0.027 RESID 432 (L): C 177.480 177.480 178.554 -1.074 RESID 432 (L): CA 56.770 56.770 58.080 -1.310 RESID 432 (L): CB 42.260 42.260 42.078 0.182 RESID 432 (L): H 7.980 7.980 8.132 -0.152 RESID 433 (R): N 115.000 115.000 115.386 -0.386 RESID 433 (R): HA 4.190 4.190 4.077 0.113 RESID 433 (R): C 176.650 176.650 176.461 0.189 RESID 433 (R): CA 56.970 56.970 58.068 -1.098 RESID 433 (R): CB 30.880 30.880 30.166 0.714 RESID 433 (R): H 7.250 7.250 8.327 -1.077 RESID 434 (D): N 120.660 120.660 120.440 0.220 RESID 434 (D): HA 4.790 4.790 4.828 -0.038 RESID 434 (D): C 175.060 175.060 175.501 -0.441 RESID 434 (D): CA 52.350 52.350 53.820 -1.470 RESID 434 (D): CB 39.590 39.590 41.868 -2.278 RESID 434 (D): H 7.700 7.700 7.766 -0.066 RESID 435 (K): N 122.980 122.980 127.122 -4.142 RESID 435 (K): HA 3.890 3.890 3.980 -0.090 RESID 435 (K): C 178.510 178.510 178.014 0.496 RESID 435 (K): CA 59.480 59.480 59.804 -0.324 RESID 435 (K): CB 32.430 32.430 32.726 -0.296 RESID 435 (K): H 7.840 7.840 8.506 -0.666 RESID 436 (K): N 118.400 118.400 119.118 -0.718 RESID 436 (K): HA 4.140 4.140 3.964 0.176 RESID 436 (K): C 179.540 179.540 179.091 0.449 RESID 436 (K): CA 59.230 59.230 59.391 -0.161 RESID 436 (K): CB 32.180 32.180 31.386 0.794 RESID 436 (K): H 8.180 8.180 8.563 -0.383 RESID 437 (M): N 121.870 121.870 115.713 6.157 RESID 437 (M): HA 4.280 4.280 4.009 0.271 RESID 437 (M): C 178.410 178.410 178.216 0.194 RESID 437 (M): CA 58.080 58.080 58.369 -0.289 RESID 437 (M): CB 31.590 31.590 31.665 -0.074 RESID 437 (M): H 7.560 7.560 7.596 -0.036 RESID 438 (L): N 119.120 119.120 122.078 -2.958 RESID 438 (L): HA 4.060 4.060 3.950 0.110 RESID 438 (L): C 179.670 179.670 178.897 0.773 RESID 438 (L): CA 58.220 58.220 59.535 -1.315 RESID 438 (L): CB 41.910 41.910 41.178 0.732 RESID 438 (L): H 8.230 8.230 7.598 0.632 RESID 439 (D): N 118.070 118.070 117.741 0.329 RESID 439 (D): HA 4.360 4.360 4.411 -0.051 RESID 439 (D): C 178.110 178.110 178.939 -0.829 RESID 439 (D): CA 57.430 57.430 57.119 0.311 RESID 439 (D): CB 41.390 41.390 40.706 0.684 RESID 439 (D): H 8.170 8.170 8.475 -0.305 RESID 440 (F): N 119.700 119.700 121.918 -2.218 RESID 440 (F): HA 4.060 4.060 4.163 -0.103 RESID 440 (F): C 178.610 178.610 177.285 1.325 RESID 440 (F): CA 61.840 61.840 61.537 0.303 RESID 440 (F): CB 38.680 38.680 39.088 -0.408 RESID 440 (F): H 7.710 7.710 7.778 -0.068 RESID 441 (Y): N 117.670 117.670 119.206 -1.536 RESID 441 (Y): HA 4.080 4.080 4.223 -0.143 RESID 441 (Y): C 178.510 178.510 178.440 0.070 RESID 441 (Y): CA 63.310 63.310 60.701 2.609 RESID 441 (Y): CB 38.200 38.200 37.178 1.022 RESID 441 (Y): H 8.290 8.290 8.854 -0.564 RESID 442 (A): N 124.830 124.830 121.452 3.378 RESID 442 (A): HA 4.180 4.180 4.013 0.167 RESID 442 (A): C 181.130 181.130 179.348 1.782 RESID 442 (A): CA 55.930 55.930 55.661 0.269 RESID 442 (A): CB 18.220 18.220 18.120 0.100 RESID 442 (A): H 9.030 9.030 8.990 0.040 RESID 443 (K): N 119.030 119.030 118.382 0.648 RESID 443 (K): HA 3.960 3.960 3.870 0.090 RESID 443 (K): C 179.040 179.040 179.301 -0.261 RESID 443 (K): CA 59.040 59.040 59.099 -0.059 RESID 443 (K): CB 32.370 32.370 31.937 0.433 RESID 443 (K): H 7.830 7.830 7.737 0.093 RESID 444 (Q): N 119.520 119.520 118.622 0.898 RESID 444 (Q): HA 3.970 3.970 3.975 -0.005 RESID 444 (Q): C 178.210 178.210 177.843 0.367 RESID 444 (Q): CA 58.470 58.470 58.049 0.421 RESID 444 (Q): CB 28.910 28.910 28.603 0.307 RESID 444 (Q): H 7.520 7.520 8.051 -0.531 RESID 445 (R): N 119.400 119.400 118.673 0.727 RESID 445 (R): HA 3.990 3.990 3.901 0.089 RESID 445 (R): C 177.580 177.580 178.219 -0.639 RESID 445 (R): CA 59.490 59.490 58.147 1.343 RESID 445 (R): CB 29.770 29.770 29.695 0.075 RESID 445 (R): H 8.090 8.090 8.264 -0.174 RESID 446 (A): N 119.780 119.780 118.766 1.014 RESID 446 (A): HA 4.100 4.100 4.100 -0.000 RESID 446 (A): C 175.460 175.460 177.704 -2.244 RESID 446 (A): CA 53.520 53.520 53.522 -0.002 RESID 446 (A): CB 18.500 18.500 18.934 -0.434 RESID 446 (A): H 7.510 7.510 7.675 -0.165 RESID 447 (A): N 119.620 119.620 120.566 -0.946 RESID 447 (A): HA 4.230 4.230 4.395 -0.165 RESID 447 (A): C 177.420 177.420 177.402 0.018 RESID 447 (A): CA 52.270 52.270 51.379 0.891 RESID 447 (A): CB 19.090 19.090 18.536 0.554 RESID 447 (A): H 7.310 7.310 7.390 -0.080 RESID 448 (I): N 121.060 121.060 121.257 -0.197 RESID 448 (I): HA 4.240 4.240 4.222 0.018 RESID 448 (I): CA 58.960 58.960 59.165 -0.205 RESID 448 (I): CB 38.010 38.010 38.435 -0.425 RESID 448 (I): H 7.300 7.300 7.298 0.002 RESID 449 (P): C 176.990 176.990 177.030 -0.040 RESID 449 (P): CA 63.100 63.100 63.831 -0.731 RESID 449 (P): CB 31.940 31.940 32.305 -0.365 RESID 450 (R): N 121.790 121.790 120.177 1.613 RESID 450 (R): HA 4.360 4.360 4.412 -0.052 RESID 450 (R): C 176.560 176.560 174.907 1.653 RESID 450 (R): CA 56.220 56.220 56.344 -0.124 RESID 450 (R): CB 30.860 30.860 30.712 0.148 RESID 450 (R): H 8.400 8.400 8.211 0.189 RESID 451 (S): N 116.620 116.620 119.740 -3.120 RESID 451 (S): HA 4.570 4.570 4.540 0.030 RESID 451 (S): C 174.470 174.470 174.091 0.379 RESID 451 (S): CA 58.490 58.490 58.515 -0.025 RESID 451 (S): CB 63.810 63.810 63.206 0.604 RESID 451 (S): H 8.330 8.330 8.577 -0.247 RESID 452 (E): N 123.060 123.060 120.470 2.590 RESID 452 (E): HA 4.400 4.400 4.052 0.348 RESID 452 (E): C 175.560 175.560 176.404 -0.844 RESID 452 (E): CA 56.590 56.590 58.050 -1.460 RESID 452 (E): CB 30.340 30.340 28.890 1.450 RESID 452 (E): H 8.390 8.390 8.737 -0.347 N HA C CA CB H RESID 366 (L): -1.313 -0.113 0.212 1.242 -0.678 -0.135 RESID 367 (D): 0.044 -0.144 -0.203 0.587 -2.078 0.049 RESID 368 (M): 4.609 -0.166 0.130 -0.781 -1.522 0.078 RESID 369 (N): -0.135 -0.250 1.725 0.033 -0.313 0.221 RESID 370 (A): -3.781 -0.199 0.984 1.634 0.901 -0.197 RESID 371 (K): -5.040 -0.329 1.460 1.583 0.751 -0.558 RESID 372 (R): 0.353 -0.154 0.947 0.420 0.173 -0.289 RESID 373 (Q): 1.312 0.007 0.382 -0.317 0.106 0.682 RESID 374 (L): -0.864 0.031 -0.642 0.071 0.792 -0.514 RESID 375 (Y): -0.801 -0.537 -0.078 2.026 0.309 -0.057 RESID 376 (S): 0.510 0.211 -0.213 0.620 -0.386 0.557 RESID 377 (L): -0.593 0.234 0.550 -0.717 -0.756 -0.722 RESID 378 (I): -6.430 0.377 -1.745 -1.285 1.376 -0.440 RESID 379 (G): -0.416 ----- 0.684 -0.112 ----- 0.597 RESID 380 (Y): -5.707 0.117 ----- -0.655 -2.937 -1.330 RESID 381 (A): ----- ----- 2.658 2.178 -0.588 ----- RESID 382 (S): -0.937 ----- -1.819 0.915 -1.054 0.797 RESID 383 (L): 2.187 -0.592 -0.423 1.039 -1.034 -1.438 RESID 384 (R): -3.684 -0.224 -0.273 -0.326 -0.932 -0.495 RESID 385 (L): 8.493 0.103 0.284 1.558 1.043 0.463 RESID 386 (H): 8.450 0.263 -2.296 1.120 -1.892 1.315 RESID 387 (Y): 0.197 0.225 1.018 0.159 -1.204 0.007 RESID 388 (V): 0.717 -0.290 0.406 1.166 0.367 0.652 RESID 389 (T): 1.489 -0.619 -0.590 1.198 -1.098 0.578 RESID 390 (V): 1.783 0.011 0.151 -1.012 -0.136 -0.032 RESID 391 (K): 3.029 -0.108 0.236 0.968 -0.339 0.293 RESID 392 (K): 8.652 -0.109 ----- 1.255 -0.064 0.379 RESID 393 (P): ----- ----- 0.389 -0.016 0.887 ----- RESID 394 (T): -2.299 0.238 0.870 -0.010 1.353 0.121 RESID 395 (A): -3.318 0.519 0.332 0.224 -0.038 0.048 RESID 396 (V): -4.179 0.166 1.472 -1.845 0.395 -0.300 RESID 397 (D): 0.480 -0.044 ----- 0.131 -2.098 -0.519 RESID 398 (P): ----- ----- -0.281 0.713 0.893 ----- RESID 399 (N): 0.377 -0.266 0.290 1.973 -0.699 0.035 RESID 400 (S): 0.173 -0.164 0.359 -0.610 1.092 0.111 RESID 401 (I): -3.453 0.690 0.892 0.339 -1.237 -0.702 RESID 402 (V): 3.820 -0.249 0.119 -1.064 -0.612 0.493 RESID 403 (E): -1.114 -0.100 -0.965 -0.509 1.378 0.137 RESID 404 (C): -2.642 -0.473 -1.304 -1.298 -0.182 0.154 RESID 405 (R): 3.428 0.399 -0.261 -0.035 3.720 1.162 RESID 406 (V): -3.344 0.269 1.938 0.515 -0.647 -0.135 RESID 407 (G): -2.579 ----- -0.502 0.398 ----- -0.326 RESID 408 (D): -2.850 -0.024 -0.564 0.024 -1.107 -0.027 RESID 409 (G): -0.714 ----- -0.508 -0.958 ----- -0.344 RESID 410 (T): 3.411 -0.565 -0.384 4.678 -2.394 0.642 RESID 411 (V): 3.730 -0.066 0.034 0.223 0.872 0.125 RESID 412 (L): 2.800 -0.346 0.493 -0.034 0.676 0.839 RESID 413 (G): -1.687 ----- -2.154 0.712 ----- -0.647 RESID 414 (T): 3.492 0.112 -0.710 0.906 -1.817 -0.511 RESID 415 (G): 4.900 ----- -0.983 -1.563 ----- 0.413 RESID 416 (V): -1.522 0.539 1.092 -0.893 0.219 -0.421 RESID 417 (G): -1.418 ----- -0.506 0.524 ----- -0.168 RESID 418 (R): -0.950 0.406 -0.186 -0.365 -0.481 0.164 RESID 419 (N): -3.926 -0.165 -0.443 0.304 0.314 -0.288 RESID 420 (I): -2.966 -0.192 0.502 0.189 0.330 -0.144 RESID 421 (K): 2.572 -0.288 1.125 0.536 0.009 0.010 RESID 422 (I): -0.098 -0.009 -2.506 0.249 1.540 0.406 RESID 423 (A): -0.565 -0.482 -0.235 0.313 -0.062 -0.334 RESID 424 (G): -3.779 ----- -1.144 0.268 ----- 0.180 RESID 425 (I): -0.779 -0.023 0.533 -0.331 -0.198 -1.189 RESID 426 (R): -1.613 0.216 -0.520 0.166 -0.502 0.079 RESID 427 (A): 3.131 -0.673 -0.219 1.142 -0.290 -0.175 RESID 428 (A): -1.703 0.082 -0.624 -0.327 -0.506 -0.855 RESID 429 (E): -0.222 -0.229 1.038 0.150 0.444 0.249 RESID 430 (N): -1.697 0.075 1.137 -0.113 0.202 0.209 RESID 431 (A): 3.184 0.069 -1.608 0.720 0.916 -0.207 RESID 432 (L): -6.277 0.027 -1.074 -1.310 0.182 -0.152 RESID 433 (R): -0.386 0.113 0.189 -1.098 0.714 -1.077 RESID 434 (D): 0.220 -0.038 -0.441 -1.470 -2.278 -0.066 RESID 435 (K): -4.142 -0.090 0.496 -0.324 -0.296 -0.666 RESID 436 (K): -0.718 0.176 0.449 -0.161 0.794 -0.383 RESID 437 (M): 6.157 0.271 0.194 -0.289 -0.074 -0.036 RESID 438 (L): -2.958 0.110 0.773 -1.315 0.732 0.632 RESID 439 (D): 0.329 -0.051 -0.829 0.311 0.684 -0.305 RESID 440 (F): -2.218 -0.103 1.325 0.303 -0.408 -0.068 RESID 441 (Y): -1.536 -0.143 0.070 2.609 1.022 -0.564 RESID 442 (A): 3.378 0.167 1.782 0.269 0.100 0.040 RESID 443 (K): 0.648 0.090 -0.261 -0.059 0.433 0.093 RESID 444 (Q): 0.898 -0.005 0.367 0.421 0.307 -0.531 RESID 445 (R): 0.727 0.089 -0.639 1.343 0.075 -0.174 RESID 446 (A): 1.014 -0.000 -2.244 -0.002 -0.434 -0.165 RESID 447 (A): -0.946 -0.165 0.018 0.891 0.554 -0.080 RESID 448 (I): -0.197 0.018 ----- -0.205 -0.425 0.002 RESID 449 (P): ----- ----- -0.040 -0.731 -0.365 ----- RESID 450 (R): 1.613 -0.052 1.653 -0.124 0.148 0.189 RESID 451 (S): -3.120 0.030 0.379 -0.025 0.604 -0.247 RESID 452 (E): 2.590 0.348 -0.844 -1.460 1.450 -0.347 DATA CS_STAT_INFO N RMS: 3.101 ppm Count: 83 Average Difference: 0.081 +/- 3.119 ppm DATA CS_STAT_INFO HA RMS: 0.320 ppm Count: 89 Average Difference: 0.036 +/- 0.320 ppm DATA CS_STAT_INFO C RMS: 0.985 ppm Count: 84 Average Difference: -0.016 +/- 0.991 ppm DATA CS_STAT_INFO CA RMS: 1.037 ppm Count: 88 Average Difference: -0.210 +/- 1.022 ppm DATA CS_STAT_INFO CB RMS: 1.041 ppm Count: 81 Average Difference: 0.070 +/- 1.045 ppm DATA CS_STAT_INFO HN RMS: 0.505 ppm Count: 83 Average Difference: 0.062 +/- 0.504 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 365 (S): C 174.340 174.340 173.945 0.395 RESID 365 (S): CA 58.460 58.460 57.977 0.483 RESID 365 (S): CB 63.780 63.780 63.403 0.377 RESID 366 (L): N 124.110 124.110 126.083 -1.973 RESID 366 (L): HA 4.430 4.430 4.339 0.091 RESID 366 (L): C 176.490 176.490 176.719 -0.229 RESID 366 (L): CA 55.810 55.810 55.165 0.645 RESID 366 (L): CB 43.060 43.060 42.222 0.838 RESID 366 (L): H 8.320 8.320 8.129 0.191 RESID 367 (D): N 122.580 122.580 121.275 1.305 RESID 367 (D): HA 4.710 4.710 4.860 -0.150 RESID 367 (D): C 176.160 176.160 176.232 -0.072 RESID 367 (D): CA 53.960 53.960 54.258 -0.298 RESID 367 (D): CB 40.420 40.420 42.239 -1.819 RESID 367 (D): H 8.440 8.440 8.513 -0.073 RESID 368 (M): N 121.430 121.430 118.238 3.192 RESID 368 (M): HA 4.420 4.420 4.686 -0.266 RESID 368 (M): C 176.420 176.420 176.153 0.267 RESID 368 (M): CA 55.440 55.440 56.577 -1.137 RESID 368 (M): CB 31.950 31.950 33.972 -2.022 RESID 368 (M): H 8.260 8.260 8.421 -0.161 RESID 369 (N): N 118.940 118.940 118.735 0.205 RESID 369 (N): HA 4.710 4.710 4.925 -0.215 RESID 369 (N): C 176.220 176.220 174.613 1.607 RESID 369 (N): CA 52.850 52.850 52.983 -0.133 RESID 369 (N): CB 39.300 39.300 39.777 -0.477 RESID 369 (N): H 8.250 8.250 8.148 0.102 RESID 370 (A): N 122.770 122.770 126.646 -3.876 RESID 370 (A): HA 3.970 3.970 4.173 -0.203 RESID 370 (A): C 179.140 179.140 178.280 0.860 RESID 370 (A): CA 56.390 56.390 54.911 1.479 RESID 370 (A): CB 20.180 20.180 19.235 0.945 RESID 370 (A): H 8.310 8.310 8.490 -0.180 RESID 371 (K): N 114.270 114.270 119.740 -5.470 RESID 371 (K): HA 3.870 3.870 4.220 -0.350 RESID 371 (K): C 180.460 180.460 178.656 1.804 RESID 371 (K): CA 60.260 60.260 58.773 1.486 RESID 371 (K): CB 32.080 32.080 31.575 0.505 RESID 371 (K): H 7.920 7.920 8.402 -0.482 RESID 372 (R): N 121.090 121.090 120.776 0.314 RESID 372 (R): HA 4.090 4.090 4.208 -0.118 RESID 372 (R): C 179.210 179.210 178.377 0.833 RESID 372 (R): CA 59.110 59.110 59.111 -0.001 RESID 372 (R): CB 29.810 29.810 29.557 0.253 RESID 372 (R): H 7.630 7.630 8.310 -0.680 RESID 373 (Q): N 121.420 121.420 119.784 1.636 RESID 373 (Q): HA 4.070 4.070 4.067 0.003 RESID 373 (Q): C 178.770 178.770 178.574 0.196 RESID 373 (Q): CA 58.850 58.850 59.086 -0.236 RESID 373 (Q): CB 28.470 28.470 28.515 -0.045 RESID 373 (Q): H 8.500 8.500 7.819 0.681 RESID 374 (L): N 119.830 119.830 121.201 -1.371 RESID 374 (L): HA 4.030 4.030 4.083 -0.053 RESID 374 (L): C 178.010 178.010 178.618 -0.608 RESID 374 (L): CA 58.720 58.720 58.149 0.571 RESID 374 (L): CB 42.000 42.000 41.382 0.618 RESID 374 (L): H 8.380 8.380 8.872 -0.492 RESID 375 (Y): N 118.100 118.100 119.774 -1.674 RESID 375 (Y): HA 3.550 3.550 4.052 -0.502 RESID 375 (Y): C 178.640 178.640 178.570 0.070 RESID 375 (Y): CA 62.430 62.430 60.479 1.951 RESID 375 (Y): CB 38.090 38.090 37.762 0.328 RESID 375 (Y): H 7.860 7.860 8.589 -0.729 RESID 376 (S): N 114.880 114.880 114.112 0.768 RESID 376 (S): HA 4.240 4.240 4.073 0.167 RESID 376 (S): C 175.730 175.730 175.927 -0.197 RESID 376 (S): CA 61.560 61.560 61.079 0.481 RESID 376 (S): CB 62.850 62.850 63.241 -0.391 RESID 376 (S): H 8.450 8.450 7.868 0.582 RESID 377 (L): N 120.780 120.780 121.434 -0.654 RESID 377 (L): HA 4.310 4.310 4.017 0.293 RESID 377 (L): C 178.480 178.480 177.797 0.683 RESID 377 (L): CA 57.290 57.290 58.728 -1.438 RESID 377 (L): CB 41.650 41.650 42.520 -0.870 RESID 377 (L): H 7.540 7.540 7.952 -0.412 RESID 378 (I): N 106.340 106.340 112.443 -6.103 RESID 378 (I): HA 4.550 4.550 4.239 0.311 RESID 378 (I): C 174.800 174.800 176.736 -1.936 RESID 378 (I): CA 60.650 60.650 61.861 -1.212 RESID 378 (I): CB 41.060 41.060 39.659 1.401 RESID 378 (I): H 7.430 7.430 7.782 -0.352 RESID 379 (G): N 108.400 108.400 108.407 -0.007 RESID 379 (G): C 173.710 173.710 172.870 0.840 RESID 379 (G): CA 45.810 45.810 46.071 -0.261 RESID 379 (G): H 8.210 8.210 7.542 0.668 RESID 380 (Y): N 115.480 115.480 120.042 -4.562 RESID 380 (Y): HA 4.650 4.650 4.363 0.287 RESID 380 (Y): CA 56.490 56.490 57.510 -1.020 RESID 380 (Y): CB 38.090 38.090 40.397 -2.307 RESID 380 (Y): H 6.680 6.680 7.886 -1.206 RESID 381 (A): C 180.600 180.600 179.033 1.567 RESID 381 (A): CA 57.100 57.100 54.250 2.850 RESID 381 (A): CB 18.230 18.230 19.214 -0.984 RESID 382 (S): N 110.810 110.810 114.530 -3.720 RESID 382 (S): C 174.270 174.270 175.598 -1.328 RESID 382 (S): CA 60.100 60.100 59.051 1.049 RESID 382 (S): CB 62.480 62.480 63.056 -0.576 RESID 382 (S): H 8.660 8.660 8.079 0.581 RESID 383 (L): N 124.270 124.270 121.531 2.739 RESID 383 (L): HA 3.780 3.780 4.391 -0.611 RESID 383 (L): C 176.420 176.420 176.512 -0.092 RESID 383 (L): CA 55.810 55.810 55.258 0.552 RESID 383 (L): CB 41.350 41.350 42.176 -0.826 RESID 383 (L): H 6.850 6.850 8.078 -1.228 RESID 384 (R): N 113.910 113.910 119.131 -5.221 RESID 384 (R): HA 3.800 3.800 4.062 -0.262 RESID 384 (R): C 174.870 174.870 175.134 -0.264 RESID 384 (R): CA 56.520 56.520 56.843 -0.323 RESID 384 (R): CB 27.490 27.490 27.850 -0.360 RESID 384 (R): H 7.520 7.520 7.897 -0.377 RESID 385 (L): N 124.270 124.270 116.989 7.281 RESID 385 (L): HA 4.730 4.730 4.930 -0.200 RESID 385 (L): C 177.320 177.320 176.589 0.731 RESID 385 (L): CA 55.810 55.810 54.112 1.698 RESID 385 (L): CB 42.830 42.830 42.361 0.470 RESID 385 (L): H 8.450 8.450 8.108 0.342 RESID 386 (H): N 125.850 125.850 120.276 5.574 RESID 386 (H): HA 4.860 4.860 4.526 0.334 RESID 386 (H): C 170.390 170.390 172.580 -2.190 RESID 386 (H): CA 55.440 55.440 54.724 0.716 RESID 386 (H): CB 30.370 30.370 33.884 -3.514 RESID 386 (H): H 9.500 9.500 8.483 1.017 RESID 387 (Y): N 118.860 118.860 118.693 0.167 RESID 387 (Y): HA 5.080 5.080 4.656 0.424 RESID 387 (Y): C 176.120 176.120 174.436 1.684 RESID 387 (Y): CA 57.240 57.240 56.297 0.943 RESID 387 (Y): CB 39.280 39.280 39.787 -0.507 RESID 387 (Y): H 8.590 8.590 7.359 1.231 RESID 388 (V): N 124.730 124.730 125.647 -0.917 RESID 388 (V): HA 4.320 4.320 4.581 -0.261 RESID 388 (V): C 175.100 175.100 174.695 0.405 RESID 388 (V): CA 61.030 61.030 59.370 1.660 RESID 388 (V): CB 35.730 35.730 34.392 1.338 RESID 388 (V): H 9.240 9.240 8.782 0.458 RESID 389 (T): N 126.440 126.440 125.553 0.887 RESID 389 (T): HA 4.320 4.320 4.741 -0.421 RESID 389 (T): C 174.200 174.200 174.765 -0.565 RESID 389 (T): CA 62.910 62.910 61.990 0.920 RESID 389 (T): CB 67.860 67.860 68.839 -0.979 RESID 389 (T): H 9.170 9.170 8.693 0.477 RESID 390 (V): N 127.280 127.280 125.593 1.687 RESID 390 (V): HA 4.150 4.150 4.177 -0.027 RESID 390 (V): C 175.790 175.790 175.664 0.126 RESID 390 (V): CA 62.600 62.600 63.661 -1.061 RESID 390 (V): CB 32.330 32.330 32.605 -0.275 RESID 390 (V): H 8.640 8.640 9.103 -0.463 RESID 391 (K): N 121.760 121.760 119.226 2.534 RESID 391 (K): HA 4.540 4.540 4.694 -0.154 RESID 391 (K): C 174.530 174.530 174.338 0.192 RESID 391 (K): CA 56.500 56.500 55.447 1.052 RESID 391 (K): CB 35.730 35.730 36.088 -0.358 RESID 391 (K): H 7.790 7.790 7.591 0.199 RESID 392 (K): N 127.760 127.760 119.133 8.627 RESID 392 (K): HA 4.540 4.540 4.763 -0.223 RESID 392 (K): CA 54.330 54.330 53.014 1.316 RESID 392 (K): CB 32.270 32.270 32.435 -0.166 RESID 392 (K): H 8.670 8.670 8.315 0.355 RESID 393 (P): C 176.520 176.520 176.036 0.484 RESID 393 (P): CA 63.300 63.300 63.143 0.157 RESID 393 (P): CB 32.440 32.440 31.665 0.775 RESID 394 (T): N 113.260 113.260 116.085 -2.825 RESID 394 (T): HA 4.660 4.660 4.417 0.243 RESID 394 (T): C 175.030 175.030 174.329 0.701 RESID 394 (T): CA 59.520 59.520 59.567 -0.047 RESID 394 (T): CB 72.590 72.590 71.291 1.298 RESID 394 (T): H 8.280 8.280 8.250 0.030 RESID 395 (A): N 121.360 121.360 125.559 -4.199 RESID 395 (A): HA 4.700 4.700 4.175 0.525 RESID 395 (A): C 179.470 179.470 178.797 0.673 RESID 395 (A): CA 54.780 54.780 54.410 0.370 RESID 395 (A): CB 18.550 18.550 18.501 0.049 RESID 395 (A): H 8.580 8.580 8.615 -0.035 RESID 396 (V): N 109.710 109.710 112.820 -3.110 RESID 396 (V): HA 4.080 4.080 3.983 0.097 RESID 396 (V): C 177.520 177.520 175.886 1.634 RESID 396 (V): CA 62.400 62.400 63.897 -1.497 RESID 396 (V): CB 32.450 32.450 32.250 0.200 RESID 396 (V): H 7.310 7.310 7.593 -0.283 RESID 397 (D): N 119.200 119.200 119.207 -0.007 RESID 397 (D): HA 5.000 5.000 5.053 -0.053 RESID 397 (D): CA 52.100 52.100 52.268 -0.168 RESID 397 (D): CB 41.540 41.540 43.956 -2.416 RESID 397 (D): H 7.260 7.260 8.067 -0.807 RESID 398 (P): C 175.030 175.030 175.115 -0.085 RESID 398 (P): CA 63.300 63.300 62.783 0.517 RESID 398 (P): CB 31.360 31.360 30.069 1.291 RESID 399 (N): N 118.240 118.240 117.477 0.763 RESID 399 (N): HA 4.650 4.650 4.865 -0.215 RESID 399 (N): C 174.140 174.140 173.825 0.315 RESID 399 (N): CA 54.110 54.110 52.285 1.825 RESID 399 (N): CB 40.760 40.760 41.384 -0.624 RESID 399 (N): H 7.990 7.990 7.966 0.024 RESID 400 (S): N 115.380 115.380 115.787 -0.407 RESID 400 (S): HA 4.700 4.700 4.862 -0.162 RESID 400 (S): C 172.780 172.780 172.481 0.299 RESID 400 (S): CA 56.480 56.480 57.144 -0.664 RESID 400 (S): CB 65.720 65.720 64.780 0.940 RESID 400 (S): H 8.710 8.710 8.594 0.116 RESID 401 (I): N 120.820 120.820 122.924 -2.104 RESID 401 (I): HA 5.110 5.110 4.644 0.466 RESID 401 (I): C 175.590 175.590 174.364 1.226 RESID 401 (I): CA 60.770 60.770 60.937 -0.167 RESID 401 (I): CB 40.680 40.680 42.343 -1.663 RESID 401 (I): H 8.220 8.220 8.974 -0.754 RESID 402 (V): N 128.350 128.350 124.382 3.968 RESID 402 (V): HA 4.980 4.980 5.135 -0.155 RESID 402 (V): C 174.340 174.340 174.196 0.144 RESID 402 (V): CA 59.960 59.960 60.464 -0.504 RESID 402 (V): CB 36.210 36.210 36.789 -0.579 RESID 402 (V): H 9.060 9.060 8.947 0.113 RESID 403 (E): N 123.280 123.280 123.227 0.053 RESID 403 (E): HA 4.980 4.980 5.074 -0.094 RESID 403 (E): C 174.830 174.830 175.666 -0.836 RESID 403 (E): CA 53.820 53.820 54.418 -0.598 RESID 403 (E): CB 33.200 33.200 32.006 1.194 RESID 403 (E): H 9.110 9.110 9.224 -0.114 RESID 404 (C): N 123.780 123.780 126.142 -2.362 RESID 404 (C): HA 4.080 4.080 4.808 -0.728 RESID 404 (C): C 173.370 173.370 174.750 -1.380 RESID 404 (C): CA 57.970 57.970 59.734 -1.764 RESID 404 (C): CB 26.890 26.890 27.080 -0.190 RESID 404 (C): H 8.900 8.900 8.890 0.010 RESID 405 (R): N 128.100 128.100 125.251 2.849 RESID 405 (R): HA 5.400 5.400 5.087 0.313 RESID 405 (R): C 174.830 174.830 175.493 -0.663 RESID 405 (R): CA 54.360 54.360 54.199 0.161 RESID 405 (R): CB 35.440 35.440 31.837 3.603 RESID 405 (R): H 8.840 8.840 8.626 0.214 RESID 406 (V): N 109.230 109.230 111.622 -2.392 RESID 406 (V): HA 4.770 4.770 4.665 0.105 RESID 406 (V): C 179.040 179.040 176.824 2.216 RESID 406 (V): CA 59.890 59.890 59.978 -0.088 RESID 406 (V): CB 33.380 33.380 35.121 -1.741 RESID 406 (V): H 7.680 7.680 7.795 -0.115 RESID 407 (G): N 108.330 108.330 110.625 -2.295 RESID 407 (G): C 174.570 174.570 174.883 -0.313 RESID 407 (G): CA 48.020 48.020 47.557 0.463 RESID 407 (G): H 8.440 8.440 8.814 -0.374 RESID 408 (D): N 118.580 118.580 120.555 -1.975 RESID 408 (D): HA 4.570 4.570 4.611 -0.041 RESID 408 (D): C 176.990 176.990 177.603 -0.613 RESID 408 (D): CA 54.140 54.140 54.781 -0.641 RESID 408 (D): CB 39.680 39.680 41.129 -1.449 RESID 408 (D): H 7.920 7.920 8.057 -0.137 RESID 409 (G): N 108.240 108.240 107.345 0.895 RESID 409 (G): C 174.070 174.070 174.645 -0.575 RESID 409 (G): CA 44.930 44.930 45.897 -0.967 RESID 409 (G): H 8.370 8.370 8.594 -0.224 RESID 410 (T): N 119.570 119.570 114.452 5.118 RESID 410 (T): HA 3.990 3.990 4.503 -0.513 RESID 410 (T): C 173.110 173.110 173.877 -0.767 RESID 410 (T): CA 65.630 65.630 59.828 5.802 RESID 410 (T): CB 68.420 68.420 70.777 -2.357 RESID 410 (T): H 8.090 8.090 7.494 0.596 RESID 411 (V): N 127.040 127.040 125.512 1.528 RESID 411 (V): HA 4.020 4.020 4.156 -0.136 RESID 411 (V): C 176.390 176.390 176.457 -0.067 RESID 411 (V): CA 62.690 62.690 61.118 1.572 RESID 411 (V): CB 32.230 32.230 31.339 0.891 RESID 411 (V): H 8.460 8.460 8.385 0.075 RESID 412 (L): N 128.380 128.380 124.300 4.080 RESID 412 (L): HA 4.350 4.350 4.609 -0.259 RESID 412 (L): C 177.350 177.350 176.546 0.804 RESID 412 (L): CA 55.620 55.620 55.696 -0.076 RESID 412 (L): CB 43.140 43.140 42.335 0.805 RESID 412 (L): H 9.260 9.260 8.506 0.754 RESID 413 (G): N 102.380 102.380 103.868 -1.488 RESID 413 (G): C 170.790 170.790 172.799 -2.009 RESID 413 (G): CA 45.240 45.240 44.637 0.603 RESID 413 (G): H 7.250 7.250 7.942 -0.692 RESID 414 (T): N 118.690 118.690 115.671 3.019 RESID 414 (T): HA 5.080 5.080 5.004 0.076 RESID 414 (T): C 173.080 173.080 173.836 -0.756 RESID 414 (T): CA 62.770 62.770 62.010 0.760 RESID 414 (T): CB 70.650 70.650 72.386 -1.736 RESID 414 (T): H 8.610 8.610 8.364 0.246 RESID 415 (G): N 115.550 115.550 112.715 2.835 RESID 415 (G): C 170.690 170.690 171.408 -0.718 RESID 415 (G): CA 44.020 44.020 45.014 -0.994 RESID 415 (G): H 9.510 9.510 9.103 0.407 RESID 416 (V): N 119.950 119.950 121.936 -1.986 RESID 416 (V): HA 5.310 5.310 4.730 0.580 RESID 416 (V): C 176.260 176.260 174.732 1.528 RESID 416 (V): CA 59.760 59.760 61.069 -1.309 RESID 416 (V): CB 34.900 34.900 34.586 0.314 RESID 416 (V): H 8.000 8.000 8.496 -0.496 RESID 417 (G): N 109.190 109.190 110.605 -1.415 RESID 417 (G): C 172.910 172.910 173.735 -0.825 RESID 417 (G): CA 45.540 45.540 44.398 1.141 RESID 417 (G): H 8.340 8.340 7.744 0.596 RESID 418 (R): N 118.580 118.580 119.137 -0.557 RESID 418 (R): HA 4.370 4.370 3.923 0.447 RESID 418 (R): C 175.000 175.000 174.997 0.003 RESID 418 (R): CA 57.990 57.990 58.336 -0.346 RESID 418 (R): CB 30.010 30.010 30.471 -0.461 RESID 418 (R): H 8.800 8.800 8.627 0.173 RESID 419 (N): N 110.790 110.790 114.399 -3.609 RESID 419 (N): HA 4.660 4.660 4.844 -0.184 RESID 419 (N): C 174.770 174.770 175.621 -0.851 RESID 419 (N): CA 51.780 51.780 51.663 0.117 RESID 419 (N): CB 40.890 40.890 41.247 -0.357 RESID 419 (N): H 7.320 7.320 7.646 -0.326 RESID 420 (I): N 118.080 118.080 121.194 -3.114 RESID 420 (I): HA 3.680 3.680 3.818 -0.138 RESID 420 (I): C 178.110 178.110 177.711 0.399 RESID 420 (I): CA 64.520 64.520 64.566 -0.046 RESID 420 (I): CB 38.370 38.370 38.097 0.273 RESID 420 (I): H 8.400 8.400 8.566 -0.166 RESID 421 (K): N 124.600 124.600 122.035 2.565 RESID 421 (K): HA 3.960 3.960 4.228 -0.268 RESID 421 (K): C 179.240 179.240 177.923 1.317 RESID 421 (K): CA 59.780 59.780 59.156 0.624 RESID 421 (K): CB 31.530 31.530 31.507 0.023 RESID 421 (K): H 8.090 8.090 8.044 0.046 RESID 422 (I): N 119.330 119.330 119.411 -0.081 RESID 422 (I): HA 3.730 3.730 3.750 -0.020 RESID 422 (I): C 175.560 175.560 178.080 -2.520 RESID 422 (I): CA 63.350 63.350 62.974 0.376 RESID 422 (I): CB 38.010 38.010 36.426 1.584 RESID 422 (I): H 8.470 8.470 8.080 0.390 RESID 423 (A): N 121.950 121.950 122.496 -0.546 RESID 423 (A): HA 3.600 3.600 4.040 -0.440 RESID 423 (A): C 179.340 179.340 179.470 -0.130 RESID 423 (A): CA 55.940 55.940 55.468 0.472 RESID 423 (A): CB 18.210 18.210 18.280 -0.070 RESID 423 (A): H 8.030 8.030 8.233 -0.203 RESID 424 (G): N 104.130 104.130 107.943 -3.813 RESID 424 (G): C 175.060 175.060 176.166 -1.106 RESID 424 (G): CA 47.320 47.320 47.010 0.310 RESID 424 (G): H 8.000 8.000 7.628 0.372 RESID 425 (I): N 122.450 122.450 122.938 -0.488 RESID 425 (I): HA 3.520 3.520 3.537 -0.017 RESID 425 (I): C 178.340 178.340 177.740 0.600 RESID 425 (I): CA 65.450 65.450 65.762 -0.312 RESID 425 (I): CB 37.460 37.460 37.701 -0.241 RESID 425 (I): H 7.600 7.600 8.780 -1.180 RESID 426 (R): N 118.170 118.170 119.527 -1.357 RESID 426 (R): HA 4.100 4.100 3.852 0.248 RESID 426 (R): C 178.540 178.540 178.910 -0.370 RESID 426 (R): CA 59.480 59.480 59.703 -0.223 RESID 426 (R): CB 29.490 29.490 30.157 -0.667 RESID 426 (R): H 8.300 8.300 8.070 0.230 RESID 427 (A): N 124.330 124.330 121.492 2.838 RESID 427 (A): HA 3.720 3.720 4.328 -0.608 RESID 427 (A): C 179.140 179.140 179.063 0.077 RESID 427 (A): CA 55.920 55.920 54.778 1.142 RESID 427 (A): CB 18.220 18.220 18.510 -0.290 RESID 427 (A): H 8.240 8.240 8.314 -0.074 RESID 428 (A): N 120.240 120.240 121.965 -1.725 RESID 428 (A): HA 4.130 4.130 3.970 0.160 RESID 428 (A): C 179.370 179.370 179.957 -0.587 RESID 428 (A): CA 55.020 55.020 55.418 -0.398 RESID 428 (A): CB 17.630 17.630 18.041 -0.411 RESID 428 (A): H 7.720 7.720 8.569 -0.849 RESID 429 (E): N 117.580 117.580 117.860 -0.280 RESID 429 (E): HA 3.800 3.800 3.969 -0.169 RESID 429 (E): C 179.570 179.570 178.434 1.136 RESID 429 (E): CA 59.790 59.790 59.982 -0.192 RESID 429 (E): CB 29.950 29.950 29.615 0.335 RESID 429 (E): H 8.730 8.730 8.416 0.314 RESID 430 (N): N 117.240 117.240 119.331 -2.091 RESID 430 (N): HA 4.530 4.530 4.379 0.151 RESID 430 (N): C 178.710 178.710 177.470 1.240 RESID 430 (N): CA 56.220 56.220 56.407 -0.187 RESID 430 (N): CB 38.690 38.690 38.099 0.591 RESID 430 (N): H 8.260 8.260 8.269 -0.009 RESID 431 (A): N 126.170 126.170 122.362 3.808 RESID 431 (A): HA 4.200 4.200 4.226 -0.026 RESID 431 (A): C 178.970 178.970 180.756 -1.786 RESID 431 (A): CA 55.360 55.360 54.593 0.767 RESID 431 (A): CB 19.410 19.410 18.577 0.833 RESID 431 (A): H 8.160 8.160 8.372 -0.212 RESID 432 (L): N 114.310 114.310 120.216 -5.906 RESID 432 (L): HA 3.960 3.960 3.976 -0.016 RESID 432 (L): C 177.480 177.480 178.441 -0.961 RESID 432 (L): CA 56.770 56.770 57.892 -1.122 RESID 432 (L): CB 42.260 42.260 42.124 0.136 RESID 432 (L): H 7.980 7.980 8.087 -0.107 RESID 433 (R): N 115.000 115.000 115.140 -0.140 RESID 433 (R): HA 4.190 4.190 4.117 0.073 RESID 433 (R): C 176.650 176.650 176.470 0.180 RESID 433 (R): CA 56.970 56.970 57.827 -0.857 RESID 433 (R): CB 30.880 30.880 30.122 0.758 RESID 433 (R): H 7.250 7.250 8.392 -1.142 RESID 434 (D): N 120.660 120.660 120.479 0.181 RESID 434 (D): HA 4.790 4.790 4.854 -0.064 RESID 434 (D): C 175.060 175.060 175.574 -0.514 RESID 434 (D): CA 52.350 52.350 53.518 -1.168 RESID 434 (D): CB 39.590 39.590 41.407 -1.817 RESID 434 (D): H 7.700 7.700 7.736 -0.036 RESID 435 (K): N 122.980 122.980 127.733 -4.753 RESID 435 (K): HA 3.890 3.890 3.954 -0.064 RESID 435 (K): C 178.510 178.510 178.095 0.415 RESID 435 (K): CA 59.480 59.480 60.419 -0.939 RESID 435 (K): CB 32.430 32.430 32.744 -0.314 RESID 435 (K): H 7.840 7.840 8.430 -0.590 RESID 436 (K): N 118.400 118.400 119.225 -0.825 RESID 436 (K): HA 4.140 4.140 3.946 0.194 RESID 436 (K): C 179.540 179.540 179.271 0.269 RESID 436 (K): CA 59.230 59.230 59.797 -0.567 RESID 436 (K): CB 32.180 32.180 31.552 0.628 RESID 436 (K): H 8.180 8.180 8.538 -0.358 RESID 437 (M): N 121.870 121.870 116.206 5.664 RESID 437 (M): HA 4.280 4.280 4.048 0.232 RESID 437 (M): C 178.410 178.410 178.255 0.155 RESID 437 (M): CA 58.080 58.080 58.566 -0.486 RESID 437 (M): CB 31.590 31.590 31.878 -0.288 RESID 437 (M): H 7.560 7.560 7.651 -0.091 RESID 438 (L): N 119.120 119.120 122.223 -3.103 RESID 438 (L): HA 4.060 4.060 4.011 0.049 RESID 438 (L): C 179.670 179.670 179.103 0.567 RESID 438 (L): CA 58.220 58.220 59.284 -1.064 RESID 438 (L): CB 41.910 41.910 41.040 0.870 RESID 438 (L): H 8.230 8.230 7.776 0.454 RESID 439 (D): N 118.070 118.070 117.656 0.414 RESID 439 (D): HA 4.360 4.360 4.441 -0.081 RESID 439 (D): C 178.110 178.110 178.905 -0.795 RESID 439 (D): CA 57.430 57.430 56.984 0.446 RESID 439 (D): CB 41.390 41.390 40.773 0.617 RESID 439 (D): H 8.170 8.170 8.564 -0.394 RESID 440 (F): N 119.700 119.700 122.229 -2.529 RESID 440 (F): HA 4.060 4.060 4.130 -0.070 RESID 440 (F): C 178.610 178.610 177.176 1.434 RESID 440 (F): CA 61.840 61.840 61.417 0.423 RESID 440 (F): CB 38.680 38.680 38.889 -0.209 RESID 440 (F): H 7.710 7.710 7.878 -0.168 RESID 441 (Y): N 117.670 117.670 118.926 -1.256 RESID 441 (Y): HA 4.080 4.080 4.472 -0.392 RESID 441 (Y): C 178.510 178.510 178.581 -0.071 RESID 441 (Y): CA 63.310 63.310 60.898 2.412 RESID 441 (Y): CB 38.200 38.200 37.422 0.777 RESID 441 (Y): H 8.290 8.290 8.804 -0.514 RESID 442 (A): N 124.830 124.830 121.707 3.123 RESID 442 (A): HA 4.180 4.180 4.100 0.080 RESID 442 (A): C 181.130 181.130 179.379 1.751 RESID 442 (A): CA 55.930 55.930 55.476 0.454 RESID 442 (A): CB 18.220 18.220 18.191 0.029 RESID 442 (A): H 9.030 9.030 8.695 0.335 RESID 443 (K): N 119.030 119.030 118.038 0.992 RESID 443 (K): HA 3.960 3.960 3.841 0.119 RESID 443 (K): C 179.040 179.040 179.167 -0.127 RESID 443 (K): CA 59.040 59.040 59.103 -0.063 RESID 443 (K): CB 32.370 32.370 31.685 0.685 RESID 443 (K): H 7.830 7.830 7.900 -0.070 RESID 444 (Q): N 119.520 119.520 118.635 0.885 RESID 444 (Q): HA 3.970 3.970 3.899 0.071 RESID 444 (Q): C 178.210 178.210 177.372 0.838 RESID 444 (Q): CA 58.470 58.470 58.525 -0.055 RESID 444 (Q): CB 28.910 28.910 28.739 0.171 RESID 444 (Q): H 7.520 7.520 7.900 -0.380 RESID 445 (R): N 119.400 119.400 117.912 1.488 RESID 445 (R): HA 3.990 3.990 3.883 0.107 RESID 445 (R): C 177.580 177.580 178.670 -1.090 RESID 445 (R): CA 59.490 59.490 58.198 1.292 RESID 445 (R): CB 29.770 29.770 29.367 0.403 RESID 445 (R): H 8.090 8.090 8.082 0.008 RESID 446 (A): N 119.780 119.780 120.143 -0.363 RESID 446 (A): HA 4.100 4.100 4.240 -0.140 RESID 446 (A): C 175.460 175.460 178.260 -2.800 RESID 446 (A): CA 53.520 53.520 53.786 -0.266 RESID 446 (A): CB 18.500 18.500 18.788 -0.288 RESID 446 (A): H 7.510 7.510 7.639 -0.129 RESID 447 (A): N 119.620 119.620 120.051 -0.431 RESID 447 (A): HA 4.230 4.230 4.373 -0.143 RESID 447 (A): C 177.420 177.420 177.396 0.024 RESID 447 (A): CA 52.270 52.270 50.659 1.611 RESID 447 (A): CB 19.090 19.090 18.689 0.401 RESID 447 (A): H 7.310 7.310 7.381 -0.071 RESID 448 (I): N 121.060 121.060 122.238 -1.178 RESID 448 (I): HA 4.240 4.240 3.903 0.337 RESID 448 (I): CA 58.960 58.960 60.637 -1.677 RESID 448 (I): CB 38.010 38.010 37.932 0.078 RESID 448 (I): H 7.300 7.300 7.330 -0.030 RESID 449 (P): C 176.990 176.990 177.378 -0.388 RESID 449 (P): CA 63.100 63.100 64.136 -1.036 RESID 449 (P): CB 31.940 31.940 31.698 0.242 RESID 450 (R): N 121.790 121.790 117.749 4.041 RESID 450 (R): HA 4.360 4.360 4.275 0.085 RESID 450 (R): C 176.560 176.560 176.467 0.093 RESID 450 (R): CA 56.220 56.220 57.566 -1.346 RESID 450 (R): CB 30.860 30.860 30.172 0.688 RESID 450 (R): H 8.400 8.400 8.180 0.220 RESID 451 (S): N 116.620 116.620 113.287 3.333 RESID 451 (S): HA 4.570 4.570 4.592 -0.022 RESID 451 (S): C 174.470 174.470 173.951 0.519 RESID 451 (S): CA 58.490 58.490 57.663 0.827 RESID 451 (S): CB 63.810 63.810 62.895 0.915 RESID 451 (S): H 8.330 8.330 7.630 0.700 RESID 452 (E): N 123.060 123.060 124.564 -1.504 RESID 452 (E): HA 4.400 4.400 4.341 0.059 RESID 452 (E): C 175.560 175.560 177.264 -1.704 RESID 452 (E): CA 56.590 56.590 56.501 0.089 RESID 452 (E): CB 30.340 30.340 30.427 -0.087 RESID 452 (E): H 8.390 8.390 8.708 -0.318 N HA C CA CB H RESID 366 (L): -1.973 0.091 -0.229 0.645 0.838 0.191 RESID 367 (D): 1.305 -0.150 -0.072 -0.298 -1.819 -0.073 RESID 368 (M): 3.192 -0.266 0.267 -1.137 -2.022 -0.161 RESID 369 (N): 0.205 -0.215 1.607 -0.133 -0.477 0.102 RESID 370 (A): -3.876 -0.203 0.860 1.479 0.945 -0.180 RESID 371 (K): -5.470 -0.350 1.804 1.486 0.505 -0.482 RESID 372 (R): 0.314 -0.118 0.833 -0.001 0.253 -0.680 RESID 373 (Q): 1.636 0.003 0.196 -0.236 -0.045 0.681 RESID 374 (L): -1.371 -0.053 -0.608 0.571 0.618 -0.492 RESID 375 (Y): -1.674 -0.502 0.070 1.951 0.328 -0.729 RESID 376 (S): 0.768 0.167 -0.197 0.481 -0.391 0.582 RESID 377 (L): -0.654 0.293 0.683 -1.438 -0.870 -0.412 RESID 378 (I): -6.103 0.311 -1.936 -1.212 1.401 -0.352 RESID 379 (G): -0.007 ----- 0.840 -0.261 ----- 0.668 RESID 380 (Y): -4.562 0.287 ----- -1.020 -2.307 -1.206 RESID 381 (A): ----- ----- 1.567 2.850 -0.984 ----- RESID 382 (S): -3.720 ----- -1.328 1.049 -0.576 0.581 RESID 383 (L): 2.739 -0.611 -0.092 0.552 -0.826 -1.228 RESID 384 (R): -5.221 -0.262 -0.264 -0.323 -0.360 -0.377 RESID 385 (L): 7.281 -0.200 0.731 1.698 0.470 0.342 RESID 386 (H): 5.574 0.334 -2.190 0.716 -3.514 1.017 RESID 387 (Y): 0.167 0.424 1.684 0.943 -0.507 1.231 RESID 388 (V): -0.917 -0.261 0.405 1.660 1.338 0.458 RESID 389 (T): 0.887 -0.421 -0.565 0.920 -0.979 0.477 RESID 390 (V): 1.687 -0.027 0.126 -1.061 -0.275 -0.463 RESID 391 (K): 2.534 -0.154 0.192 1.052 -0.358 0.199 RESID 392 (K): 8.627 -0.223 ----- 1.316 -0.166 0.355 RESID 393 (P): ----- ----- 0.484 0.157 0.775 ----- RESID 394 (T): -2.825 0.243 0.701 -0.047 1.298 0.030 RESID 395 (A): -4.199 0.525 0.673 0.370 0.049 -0.035 RESID 396 (V): -3.110 0.097 1.634 -1.497 0.200 -0.283 RESID 397 (D): -0.007 -0.053 ----- -0.168 -2.416 -0.807 RESID 398 (P): ----- ----- -0.085 0.517 1.291 ----- RESID 399 (N): 0.763 -0.215 0.315 1.825 -0.624 0.024 RESID 400 (S): -0.407 -0.162 0.299 -0.664 0.940 0.116 RESID 401 (I): -2.104 0.466 1.226 -0.167 -1.663 -0.754 RESID 402 (V): 3.968 -0.155 0.144 -0.504 -0.579 0.113 RESID 403 (E): 0.053 -0.094 -0.836 -0.598 1.194 -0.114 RESID 404 (C): -2.362 -0.728 -1.380 -1.764 -0.190 0.010 RESID 405 (R): 2.849 0.313 -0.663 0.161 3.603 0.214 RESID 406 (V): -2.392 0.105 2.216 -0.088 -1.741 -0.115 RESID 407 (G): -2.295 ----- -0.313 0.463 ----- -0.374 RESID 408 (D): -1.975 -0.041 -0.613 -0.641 -1.449 -0.137 RESID 409 (G): 0.895 ----- -0.575 -0.967 ----- -0.224 RESID 410 (T): 5.118 -0.513 -0.767 5.802 -2.357 0.596 RESID 411 (V): 1.528 -0.136 -0.067 1.572 0.891 0.075 RESID 412 (L): 4.080 -0.259 0.804 -0.076 0.805 0.754 RESID 413 (G): -1.488 ----- -2.009 0.603 ----- -0.692 RESID 414 (T): 3.019 0.076 -0.756 0.760 -1.736 0.246 RESID 415 (G): 2.835 ----- -0.718 -0.994 ----- 0.407 RESID 416 (V): -1.986 0.580 1.528 -1.309 0.314 -0.496 RESID 417 (G): -1.415 ----- -0.825 1.141 ----- 0.596 RESID 418 (R): -0.557 0.447 0.003 -0.346 -0.461 0.173 RESID 419 (N): -3.609 -0.184 -0.851 0.117 -0.357 -0.326 RESID 420 (I): -3.114 -0.138 0.399 -0.046 0.273 -0.166 RESID 421 (K): 2.565 -0.268 1.317 0.624 0.023 0.046 RESID 422 (I): -0.081 -0.020 -2.520 0.376 1.584 0.390 RESID 423 (A): -0.546 -0.440 -0.130 0.472 -0.070 -0.203 RESID 424 (G): -3.813 ----- -1.106 0.310 ----- 0.372 RESID 425 (I): -0.488 -0.017 0.600 -0.312 -0.241 -1.180 RESID 426 (R): -1.357 0.248 -0.370 -0.223 -0.667 0.230 RESID 427 (A): 2.838 -0.608 0.077 1.142 -0.290 -0.074 RESID 428 (A): -1.725 0.160 -0.587 -0.398 -0.411 -0.849 RESID 429 (E): -0.280 -0.169 1.136 -0.192 0.335 0.314 RESID 430 (N): -2.091 0.151 1.240 -0.187 0.591 -0.009 RESID 431 (A): 3.808 -0.026 -1.786 0.767 0.833 -0.212 RESID 432 (L): -5.906 -0.016 -0.961 -1.122 0.136 -0.107 RESID 433 (R): -0.140 0.073 0.180 -0.857 0.758 -1.142 RESID 434 (D): 0.181 -0.064 -0.514 -1.168 -1.817 -0.036 RESID 435 (K): -4.753 -0.064 0.415 -0.939 -0.314 -0.590 RESID 436 (K): -0.825 0.194 0.269 -0.567 0.628 -0.358 RESID 437 (M): 5.664 0.232 0.155 -0.486 -0.288 -0.091 RESID 438 (L): -3.103 0.049 0.567 -1.064 0.870 0.454 RESID 439 (D): 0.414 -0.081 -0.795 0.446 0.617 -0.394 RESID 440 (F): -2.529 -0.070 1.434 0.423 -0.209 -0.168 RESID 441 (Y): -1.256 -0.392 -0.071 2.412 0.777 -0.514 RESID 442 (A): 3.123 0.080 1.751 0.454 0.029 0.335 RESID 443 (K): 0.992 0.119 -0.127 -0.063 0.685 -0.070 RESID 444 (Q): 0.885 0.071 0.838 -0.055 0.171 -0.380 RESID 445 (R): 1.488 0.107 -1.090 1.292 0.403 0.008 RESID 446 (A): -0.363 -0.140 -2.800 -0.266 -0.288 -0.129 RESID 447 (A): -0.431 -0.143 0.024 1.611 0.401 -0.071 RESID 448 (I): -1.178 0.337 ----- -1.677 0.078 -0.030 RESID 449 (P): ----- ----- -0.388 -1.036 0.242 ----- RESID 450 (R): 4.041 0.085 0.093 -1.346 0.688 0.220 RESID 451 (S): 3.333 -0.022 0.519 0.827 0.915 0.700 RESID 452 (E): -1.504 0.059 -1.704 0.089 -0.087 -0.318 DATA CS_STAT_INFO N RMS: 2.968 ppm Count: 83 Average Difference: 0.125 +/- 2.983 ppm DATA CS_STAT_INFO HA RMS: 0.331 ppm Count: 89 Average Difference: 0.049 +/- 0.330 ppm DATA CS_STAT_INFO C RMS: 1.020 ppm Count: 84 Average Difference: -0.005 +/- 1.026 ppm DATA CS_STAT_INFO CA RMS: 1.149 ppm Count: 88 Average Difference: -0.178 +/- 1.142 ppm DATA CS_STAT_INFO CB RMS: 1.075 ppm Count: 81 Average Difference: 0.065 +/- 1.079 ppm DATA CS_STAT_INFO HN RMS: 0.492 ppm Count: 83 Average Difference: 0.060 +/- 0.491 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 365 (S): C 174.340 174.340 173.809 0.531 RESID 365 (S): CA 58.460 58.460 58.132 0.328 RESID 365 (S): CB 63.780 63.780 63.422 0.358 RESID 366 (L): N 124.110 124.110 118.524 5.586 RESID 366 (L): HA 4.430 4.430 4.575 -0.145 RESID 366 (L): C 176.490 176.490 176.092 0.398 RESID 366 (L): CA 55.810 55.810 53.254 2.556 RESID 366 (L): CB 43.060 43.060 42.561 0.499 RESID 366 (L): H 8.320 8.320 7.287 1.033 RESID 367 (D): N 122.580 122.580 120.187 2.393 RESID 367 (D): HA 4.710 4.710 4.566 0.144 RESID 367 (D): C 176.160 176.160 176.547 -0.387 RESID 367 (D): CA 53.960 53.960 54.957 -0.997 RESID 367 (D): CB 40.420 40.420 41.360 -0.940 RESID 367 (D): H 8.440 8.440 8.385 0.055 RESID 368 (M): N 121.430 121.430 114.759 6.671 RESID 368 (M): HA 4.420 4.420 4.467 -0.047 RESID 368 (M): C 176.420 176.420 176.435 -0.015 RESID 368 (M): CA 55.440 55.440 56.706 -1.266 RESID 368 (M): CB 31.950 31.950 32.918 -0.968 RESID 368 (M): H 8.260 8.260 8.090 0.170 RESID 369 (N): N 118.940 118.940 119.896 -0.956 RESID 369 (N): HA 4.710 4.710 4.987 -0.278 RESID 369 (N): C 176.220 176.220 174.488 1.732 RESID 369 (N): CA 52.850 52.850 52.554 0.296 RESID 369 (N): CB 39.300 39.300 38.518 0.782 RESID 369 (N): H 8.250 8.250 8.339 -0.089 RESID 370 (A): N 122.770 122.770 125.756 -2.986 RESID 370 (A): HA 3.970 3.970 4.152 -0.182 RESID 370 (A): C 179.140 179.140 178.276 0.864 RESID 370 (A): CA 56.390 56.390 54.735 1.655 RESID 370 (A): CB 20.180 20.180 19.131 1.049 RESID 370 (A): H 8.310 8.310 8.326 -0.016 RESID 371 (K): N 114.270 114.270 119.777 -5.507 RESID 371 (K): HA 3.870 3.870 4.139 -0.269 RESID 371 (K): C 180.460 180.460 179.120 1.340 RESID 371 (K): CA 60.260 60.260 59.771 0.489 RESID 371 (K): CB 32.080 32.080 31.665 0.415 RESID 371 (K): H 7.920 7.920 8.402 -0.482 RESID 372 (R): N 121.090 121.090 119.183 1.907 RESID 372 (R): HA 4.090 4.090 4.111 -0.021 RESID 372 (R): C 179.210 179.210 178.460 0.750 RESID 372 (R): CA 59.110 59.110 59.274 -0.164 RESID 372 (R): CB 29.810 29.810 29.685 0.125 RESID 372 (R): H 7.630 7.630 8.202 -0.572 RESID 373 (Q): N 121.420 121.420 119.327 2.093 RESID 373 (Q): HA 4.070 4.070 4.065 0.005 RESID 373 (Q): C 178.770 178.770 178.426 0.344 RESID 373 (Q): CA 58.850 58.850 58.999 -0.149 RESID 373 (Q): CB 28.470 28.470 28.283 0.187 RESID 373 (Q): H 8.500 8.500 7.689 0.811 RESID 374 (L): N 119.830 119.830 121.289 -1.459 RESID 374 (L): HA 4.030 4.030 3.951 0.079 RESID 374 (L): C 178.010 178.010 178.770 -0.760 RESID 374 (L): CA 58.720 58.720 58.690 0.030 RESID 374 (L): CB 42.000 42.000 41.240 0.760 RESID 374 (L): H 8.380 8.380 8.809 -0.429 RESID 375 (Y): N 118.100 118.100 118.641 -0.541 RESID 375 (Y): HA 3.550 3.550 4.068 -0.518 RESID 375 (Y): C 178.640 178.640 178.514 0.126 RESID 375 (Y): CA 62.430 62.430 60.648 1.782 RESID 375 (Y): CB 38.090 38.090 37.656 0.434 RESID 375 (Y): H 7.860 7.860 8.678 -0.818 RESID 376 (S): N 114.880 114.880 114.016 0.864 RESID 376 (S): HA 4.240 4.240 4.043 0.197 RESID 376 (S): C 175.730 175.730 175.828 -0.098 RESID 376 (S): CA 61.560 61.560 60.795 0.764 RESID 376 (S): CB 62.850 62.850 63.139 -0.289 RESID 376 (S): H 8.450 8.450 7.628 0.822 RESID 377 (L): N 120.780 120.780 121.556 -0.776 RESID 377 (L): HA 4.310 4.310 4.016 0.294 RESID 377 (L): C 178.480 178.480 177.939 0.541 RESID 377 (L): CA 57.290 57.290 58.596 -1.306 RESID 377 (L): CB 41.650 41.650 42.233 -0.583 RESID 377 (L): H 7.540 7.540 8.198 -0.658 RESID 378 (I): N 106.340 106.340 112.740 -6.400 RESID 378 (I): HA 4.550 4.550 4.096 0.454 RESID 378 (I): C 174.800 174.800 176.548 -1.748 RESID 378 (I): CA 60.650 60.650 61.844 -1.194 RESID 378 (I): CB 41.060 41.060 39.203 1.857 RESID 378 (I): H 7.430 7.430 7.826 -0.396 RESID 379 (G): N 108.400 108.400 108.629 -0.229 RESID 379 (G): C 173.710 173.710 172.692 1.018 RESID 379 (G): CA 45.810 45.810 45.983 -0.173 RESID 379 (G): H 8.210 8.210 7.579 0.631 RESID 380 (Y): N 115.480 115.480 120.947 -5.467 RESID 380 (Y): HA 4.650 4.650 4.430 0.220 RESID 380 (Y): CA 56.490 56.490 57.056 -0.566 RESID 380 (Y): CB 38.090 38.090 41.082 -2.992 RESID 380 (Y): H 6.680 6.680 7.793 -1.113 RESID 381 (A): C 180.600 180.600 178.070 2.530 RESID 381 (A): CA 57.100 57.100 54.751 2.349 RESID 381 (A): CB 18.230 18.230 19.087 -0.857 RESID 382 (S): N 110.810 110.810 113.274 -2.464 RESID 382 (S): C 174.270 174.270 175.872 -1.602 RESID 382 (S): CA 60.100 60.100 59.783 0.317 RESID 382 (S): CB 62.480 62.480 63.028 -0.548 RESID 382 (S): H 8.660 8.660 7.871 0.789 RESID 383 (L): N 124.270 124.270 123.011 1.259 RESID 383 (L): HA 3.780 3.780 4.363 -0.583 RESID 383 (L): C 176.420 176.420 177.096 -0.676 RESID 383 (L): CA 55.810 55.810 55.427 0.383 RESID 383 (L): CB 41.350 41.350 42.061 -0.711 RESID 383 (L): H 6.850 6.850 7.865 -1.015 RESID 384 (R): N 113.910 113.910 119.240 -5.330 RESID 384 (R): HA 3.800 3.800 4.025 -0.225 RESID 384 (R): C 174.870 174.870 174.860 0.010 RESID 384 (R): CA 56.520 56.520 56.777 -0.257 RESID 384 (R): CB 27.490 27.490 27.931 -0.442 RESID 384 (R): H 7.520 7.520 7.697 -0.177 RESID 385 (L): N 124.270 124.270 116.992 7.278 RESID 385 (L): HA 4.730 4.730 4.904 -0.174 RESID 385 (L): C 177.320 177.320 176.538 0.782 RESID 385 (L): CA 55.810 55.810 53.977 1.833 RESID 385 (L): CB 42.830 42.830 42.392 0.438 RESID 385 (L): H 8.450 8.450 8.119 0.331 RESID 386 (H): N 125.850 125.850 120.585 5.265 RESID 386 (H): HA 4.860 4.860 4.346 0.514 RESID 386 (H): C 170.390 170.390 172.568 -2.178 RESID 386 (H): CA 55.440 55.440 54.517 0.923 RESID 386 (H): CB 30.370 30.370 33.836 -3.466 RESID 386 (H): H 9.500 9.500 8.578 0.922 RESID 387 (Y): N 118.860 118.860 119.210 -0.350 RESID 387 (Y): HA 5.080 5.080 4.776 0.304 RESID 387 (Y): C 176.120 176.120 174.691 1.429 RESID 387 (Y): CA 57.240 57.240 56.236 1.004 RESID 387 (Y): CB 39.280 39.280 39.287 -0.007 RESID 387 (Y): H 8.590 8.590 7.385 1.205 RESID 388 (V): N 124.730 124.730 125.387 -0.657 RESID 388 (V): HA 4.320 4.320 4.569 -0.249 RESID 388 (V): C 175.100 175.100 174.530 0.570 RESID 388 (V): CA 61.030 61.030 59.736 1.294 RESID 388 (V): CB 35.730 35.730 34.630 1.100 RESID 388 (V): H 9.240 9.240 9.064 0.176 RESID 389 (T): N 126.440 126.440 125.492 0.948 RESID 389 (T): HA 4.320 4.320 4.860 -0.540 RESID 389 (T): C 174.200 174.200 174.696 -0.496 RESID 389 (T): CA 62.910 62.910 61.946 0.965 RESID 389 (T): CB 67.860 67.860 69.019 -1.159 RESID 389 (T): H 9.170 9.170 8.634 0.536 RESID 390 (V): N 127.280 127.280 124.675 2.605 RESID 390 (V): HA 4.150 4.150 4.161 -0.011 RESID 390 (V): C 175.790 175.790 175.510 0.280 RESID 390 (V): CA 62.600 62.600 63.465 -0.865 RESID 390 (V): CB 32.330 32.330 32.309 0.021 RESID 390 (V): H 8.640 8.640 8.429 0.211 RESID 391 (K): N 121.760 121.760 118.921 2.839 RESID 391 (K): HA 4.540 4.540 4.573 -0.033 RESID 391 (K): C 174.530 174.530 174.250 0.280 RESID 391 (K): CA 56.500 56.500 55.313 1.187 RESID 391 (K): CB 35.730 35.730 36.001 -0.271 RESID 391 (K): H 7.790 7.790 7.530 0.260 RESID 392 (K): N 127.760 127.760 119.679 8.081 RESID 392 (K): HA 4.540 4.540 4.738 -0.198 RESID 392 (K): CA 54.330 54.330 53.181 1.149 RESID 392 (K): CB 32.270 32.270 32.313 -0.043 RESID 392 (K): H 8.670 8.670 8.251 0.419 RESID 393 (P): C 176.520 176.520 176.108 0.412 RESID 393 (P): CA 63.300 63.300 63.483 -0.183 RESID 393 (P): CB 32.440 32.440 31.699 0.741 RESID 394 (T): N 113.260 113.260 115.254 -1.994 RESID 394 (T): HA 4.660 4.660 4.465 0.195 RESID 394 (T): C 175.030 175.030 174.253 0.777 RESID 394 (T): CA 59.520 59.520 59.614 -0.094 RESID 394 (T): CB 72.590 72.590 71.433 1.157 RESID 394 (T): H 8.280 8.280 8.033 0.247 RESID 395 (A): N 121.360 121.360 124.434 -3.074 RESID 395 (A): HA 4.700 4.700 4.101 0.599 RESID 395 (A): C 179.470 179.470 178.961 0.509 RESID 395 (A): CA 54.780 54.780 54.526 0.254 RESID 395 (A): CB 18.550 18.550 17.910 0.640 RESID 395 (A): H 8.580 8.580 8.603 -0.023 RESID 396 (V): N 109.710 109.710 113.166 -3.456 RESID 396 (V): HA 4.080 4.080 3.992 0.088 RESID 396 (V): C 177.520 177.520 175.660 1.860 RESID 396 (V): CA 62.400 62.400 64.148 -1.748 RESID 396 (V): CB 32.450 32.450 31.542 0.908 RESID 396 (V): H 7.310 7.310 7.731 -0.421 RESID 397 (D): N 119.200 119.200 118.679 0.521 RESID 397 (D): HA 5.000 5.000 5.033 -0.033 RESID 397 (D): CA 52.100 52.100 52.155 -0.055 RESID 397 (D): CB 41.540 41.540 43.404 -1.864 RESID 397 (D): H 7.260 7.260 7.849 -0.589 RESID 398 (P): C 175.030 175.030 175.477 -0.447 RESID 398 (P): CA 63.300 63.300 62.751 0.549 RESID 398 (P): CB 31.360 31.360 29.880 1.480 RESID 399 (N): N 118.240 118.240 117.633 0.607 RESID 399 (N): HA 4.650 4.650 4.881 -0.231 RESID 399 (N): C 174.140 174.140 173.996 0.144 RESID 399 (N): CA 54.110 54.110 52.451 1.659 RESID 399 (N): CB 40.760 40.760 42.128 -1.368 RESID 399 (N): H 7.990 7.990 8.147 -0.157 RESID 400 (S): N 115.380 115.380 114.905 0.475 RESID 400 (S): HA 4.700 4.700 4.899 -0.200 RESID 400 (S): C 172.780 172.780 172.298 0.482 RESID 400 (S): CA 56.480 56.480 56.842 -0.362 RESID 400 (S): CB 65.720 65.720 65.621 0.099 RESID 400 (S): H 8.710 8.710 8.466 0.244 RESID 401 (I): N 120.820 120.820 124.504 -3.684 RESID 401 (I): HA 5.110 5.110 4.394 0.716 RESID 401 (I): C 175.590 175.590 174.695 0.895 RESID 401 (I): CA 60.770 60.770 60.418 0.352 RESID 401 (I): CB 40.680 40.680 41.435 -0.756 RESID 401 (I): H 8.220 8.220 8.829 -0.609 RESID 402 (V): N 128.350 128.350 123.638 4.712 RESID 402 (V): HA 4.980 4.980 5.213 -0.233 RESID 402 (V): C 174.340 174.340 174.309 0.031 RESID 402 (V): CA 59.960 59.960 60.496 -0.536 RESID 402 (V): CB 36.210 36.210 36.643 -0.433 RESID 402 (V): H 9.060 9.060 8.526 0.534 RESID 403 (E): N 123.280 123.280 122.544 0.736 RESID 403 (E): HA 4.980 4.980 5.098 -0.118 RESID 403 (E): C 174.830 174.830 175.177 -0.347 RESID 403 (E): CA 53.820 53.820 54.336 -0.516 RESID 403 (E): CB 33.200 33.200 33.456 -0.256 RESID 403 (E): H 9.110 9.110 9.103 0.007 RESID 404 (C): N 123.780 123.780 123.903 -0.123 RESID 404 (C): HA 4.080 4.080 5.286 -1.206 RESID 404 (C): C 173.370 173.370 174.549 -1.179 RESID 404 (C): CA 57.970 57.970 58.287 -0.317 RESID 404 (C): CB 26.890 26.890 27.111 -0.221 RESID 404 (C): H 8.900 8.900 9.112 -0.212 RESID 405 (R): N 128.100 128.100 124.564 3.536 RESID 405 (R): HA 5.400 5.400 4.859 0.541 RESID 405 (R): C 174.830 174.830 175.703 -0.873 RESID 405 (R): CA 54.360 54.360 54.688 -0.328 RESID 405 (R): CB 35.440 35.440 31.212 4.228 RESID 405 (R): H 8.840 8.840 8.450 0.390 RESID 406 (V): N 109.230 109.230 111.440 -2.210 RESID 406 (V): HA 4.770 4.770 4.629 0.141 RESID 406 (V): C 179.040 179.040 176.942 2.098 RESID 406 (V): CA 59.890 59.890 60.109 -0.220 RESID 406 (V): CB 33.380 33.380 35.469 -2.090 RESID 406 (V): H 7.680 7.680 7.961 -0.281 RESID 407 (G): N 108.330 108.330 109.847 -1.517 RESID 407 (G): C 174.570 174.570 175.140 -0.570 RESID 407 (G): CA 48.020 48.020 47.738 0.282 RESID 407 (G): H 8.440 8.440 8.920 -0.480 RESID 408 (D): N 118.580 118.580 120.447 -1.867 RESID 408 (D): HA 4.570 4.570 4.568 0.002 RESID 408 (D): C 176.990 176.990 177.521 -0.531 RESID 408 (D): CA 54.140 54.140 53.961 0.180 RESID 408 (D): CB 39.680 39.680 40.793 -1.113 RESID 408 (D): H 7.920 7.920 8.061 -0.141 RESID 409 (G): N 108.240 108.240 107.306 0.934 RESID 409 (G): C 174.070 174.070 173.854 0.216 RESID 409 (G): CA 44.930 44.930 45.747 -0.817 RESID 409 (G): H 8.370 8.370 8.291 0.079 RESID 410 (T): N 119.570 119.570 115.224 4.346 RESID 410 (T): HA 3.990 3.990 4.520 -0.530 RESID 410 (T): C 173.110 173.110 174.001 -0.891 RESID 410 (T): CA 65.630 65.630 60.965 4.665 RESID 410 (T): CB 68.420 68.420 70.100 -1.680 RESID 410 (T): H 8.090 8.090 7.723 0.367 RESID 411 (V): N 127.040 127.040 126.005 1.035 RESID 411 (V): HA 4.020 4.020 4.025 -0.005 RESID 411 (V): C 176.390 176.390 176.303 0.087 RESID 411 (V): CA 62.690 62.690 62.184 0.506 RESID 411 (V): CB 32.230 32.230 30.157 2.073 RESID 411 (V): H 8.460 8.460 8.655 -0.195 RESID 412 (L): N 128.380 128.380 128.013 0.367 RESID 412 (L): HA 4.350 4.350 4.613 -0.263 RESID 412 (L): C 177.350 177.350 175.920 1.430 RESID 412 (L): CA 55.620 55.620 56.095 -0.475 RESID 412 (L): CB 43.140 43.140 43.396 -0.256 RESID 412 (L): H 9.260 9.260 8.798 0.462 RESID 413 (G): N 102.380 102.380 102.772 -0.392 RESID 413 (G): C 170.790 170.790 172.904 -2.114 RESID 413 (G): CA 45.240 45.240 44.793 0.447 RESID 413 (G): H 7.250 7.250 7.650 -0.400 RESID 414 (T): N 118.690 118.690 115.761 2.929 RESID 414 (T): HA 5.080 5.080 4.994 0.086 RESID 414 (T): C 173.080 173.080 173.663 -0.583 RESID 414 (T): CA 62.770 62.770 62.266 0.504 RESID 414 (T): CB 70.650 70.650 72.366 -1.716 RESID 414 (T): H 8.610 8.610 8.278 0.332 RESID 415 (G): N 115.550 115.550 111.794 3.756 RESID 415 (G): C 170.690 170.690 171.634 -0.944 RESID 415 (G): CA 44.020 44.020 45.583 -1.562 RESID 415 (G): H 9.510 9.510 9.058 0.452 RESID 416 (V): N 119.950 119.950 121.638 -1.688 RESID 416 (V): HA 5.310 5.310 4.895 0.415 RESID 416 (V): C 176.260 176.260 175.178 1.082 RESID 416 (V): CA 59.760 59.760 60.396 -0.636 RESID 416 (V): CB 34.900 34.900 35.255 -0.355 RESID 416 (V): H 8.000 8.000 8.396 -0.396 RESID 417 (G): N 109.190 109.190 110.303 -1.113 RESID 417 (G): C 172.910 172.910 173.440 -0.530 RESID 417 (G): CA 45.540 45.540 44.886 0.654 RESID 417 (G): H 8.340 8.340 8.258 0.082 RESID 418 (R): N 118.580 118.580 119.101 -0.521 RESID 418 (R): HA 4.370 4.370 3.902 0.468 RESID 418 (R): C 175.000 175.000 175.364 -0.364 RESID 418 (R): CA 57.990 57.990 58.312 -0.322 RESID 418 (R): CB 30.010 30.010 30.487 -0.477 RESID 418 (R): H 8.800 8.800 8.583 0.217 RESID 419 (N): N 110.790 110.790 115.263 -4.473 RESID 419 (N): HA 4.660 4.660 4.843 -0.183 RESID 419 (N): C 174.770 174.770 175.827 -1.057 RESID 419 (N): CA 51.780 51.780 51.589 0.191 RESID 419 (N): CB 40.890 40.890 41.377 -0.487 RESID 419 (N): H 7.320 7.320 7.786 -0.466 RESID 420 (I): N 118.080 118.080 121.373 -3.293 RESID 420 (I): HA 3.680 3.680 3.761 -0.081 RESID 420 (I): C 178.110 178.110 177.544 0.566 RESID 420 (I): CA 64.520 64.520 64.714 -0.194 RESID 420 (I): CB 38.370 38.370 38.016 0.354 RESID 420 (I): H 8.400 8.400 8.584 -0.184 RESID 421 (K): N 124.600 124.600 121.949 2.651 RESID 421 (K): HA 3.960 3.960 4.207 -0.247 RESID 421 (K): C 179.240 179.240 178.119 1.121 RESID 421 (K): CA 59.780 59.780 59.215 0.564 RESID 421 (K): CB 31.530 31.530 31.498 0.032 RESID 421 (K): H 8.090 8.090 8.072 0.018 RESID 422 (I): N 119.330 119.330 119.171 0.159 RESID 422 (I): HA 3.730 3.730 3.726 0.004 RESID 422 (I): C 175.560 175.560 178.065 -2.505 RESID 422 (I): CA 63.350 63.350 63.026 0.324 RESID 422 (I): CB 38.010 38.010 36.419 1.591 RESID 422 (I): H 8.470 8.470 8.047 0.423 RESID 423 (A): N 121.950 121.950 122.557 -0.607 RESID 423 (A): HA 3.600 3.600 3.943 -0.343 RESID 423 (A): C 179.340 179.340 179.551 -0.211 RESID 423 (A): CA 55.940 55.940 55.494 0.446 RESID 423 (A): CB 18.210 18.210 18.314 -0.104 RESID 423 (A): H 8.030 8.030 8.482 -0.452 RESID 424 (G): N 104.130 104.130 107.950 -3.820 RESID 424 (G): C 175.060 175.060 176.034 -0.974 RESID 424 (G): CA 47.320 47.320 46.898 0.422 RESID 424 (G): H 8.000 8.000 7.863 0.137 RESID 425 (I): N 122.450 122.450 123.137 -0.687 RESID 425 (I): HA 3.520 3.520 3.462 0.058 RESID 425 (I): C 178.340 178.340 177.709 0.631 RESID 425 (I): CA 65.450 65.450 65.801 -0.351 RESID 425 (I): CB 37.460 37.460 37.638 -0.178 RESID 425 (I): H 7.600 7.600 8.763 -1.163 RESID 426 (R): N 118.170 118.170 119.583 -1.413 RESID 426 (R): HA 4.100 4.100 3.866 0.234 RESID 426 (R): C 178.540 178.540 178.873 -0.333 RESID 426 (R): CA 59.480 59.480 59.415 0.065 RESID 426 (R): CB 29.490 29.490 29.958 -0.468 RESID 426 (R): H 8.300 8.300 7.969 0.331 RESID 427 (A): N 124.330 124.330 121.657 2.673 RESID 427 (A): HA 3.720 3.720 4.328 -0.608 RESID 427 (A): C 179.140 179.140 179.290 -0.150 RESID 427 (A): CA 55.920 55.920 54.799 1.121 RESID 427 (A): CB 18.220 18.220 18.430 -0.210 RESID 427 (A): H 8.240 8.240 8.384 -0.144 RESID 428 (A): N 120.240 120.240 122.090 -1.850 RESID 428 (A): HA 4.130 4.130 4.073 0.057 RESID 428 (A): C 179.370 179.370 180.006 -0.636 RESID 428 (A): CA 55.020 55.020 55.185 -0.165 RESID 428 (A): CB 17.630 17.630 18.022 -0.392 RESID 428 (A): H 7.720 7.720 8.526 -0.806 RESID 429 (E): N 117.580 117.580 118.266 -0.686 RESID 429 (E): HA 3.800 3.800 3.941 -0.141 RESID 429 (E): C 179.570 179.570 178.581 0.989 RESID 429 (E): CA 59.790 59.790 59.877 -0.087 RESID 429 (E): CB 29.950 29.950 29.615 0.335 RESID 429 (E): H 8.730 8.730 8.313 0.417 RESID 430 (N): N 117.240 117.240 118.378 -1.138 RESID 430 (N): HA 4.530 4.530 4.364 0.166 RESID 430 (N): C 178.710 178.710 177.684 1.026 RESID 430 (N): CA 56.220 56.220 56.257 -0.036 RESID 430 (N): CB 38.690 38.690 38.571 0.119 RESID 430 (N): H 8.260 8.260 8.338 -0.078 RESID 431 (A): N 126.170 126.170 121.429 4.741 RESID 431 (A): HA 4.200 4.200 4.154 0.046 RESID 431 (A): C 178.970 178.970 178.508 0.462 RESID 431 (A): CA 55.360 55.360 54.390 0.970 RESID 431 (A): CB 19.410 19.410 18.666 0.744 RESID 431 (A): H 8.160 8.160 8.337 -0.177 RESID 432 (L): N 114.310 114.310 118.124 -3.814 RESID 432 (L): HA 3.960 3.960 4.188 -0.228 RESID 432 (L): C 177.480 177.480 178.292 -0.812 RESID 432 (L): CA 56.770 56.770 57.049 -0.279 RESID 432 (L): CB 42.260 42.260 42.305 -0.045 RESID 432 (L): H 7.980 7.980 7.762 0.218 RESID 433 (R): N 115.000 115.000 117.093 -2.093 RESID 433 (R): HA 4.190 4.190 4.090 0.100 RESID 433 (R): C 176.650 176.650 177.184 -0.534 RESID 433 (R): CA 56.970 56.970 56.601 0.369 RESID 433 (R): CB 30.880 30.880 29.560 1.320 RESID 433 (R): H 7.250 7.250 8.299 -1.049 RESID 434 (D): N 120.660 120.660 121.578 -0.918 RESID 434 (D): HA 4.790 4.790 4.666 0.124 RESID 434 (D): C 175.060 175.060 176.378 -1.318 RESID 434 (D): CA 52.350 52.350 54.852 -2.502 RESID 434 (D): CB 39.590 39.590 40.617 -1.027 RESID 434 (D): H 7.700 7.700 7.648 0.052 RESID 435 (K): N 122.980 122.980 127.818 -4.838 RESID 435 (K): HA 3.890 3.890 3.963 -0.073 RESID 435 (K): C 178.510 178.510 177.989 0.521 RESID 435 (K): CA 59.480 59.480 60.088 -0.608 RESID 435 (K): CB 32.430 32.430 32.699 -0.269 RESID 435 (K): H 7.840 7.840 8.320 -0.480 RESID 436 (K): N 118.400 118.400 119.452 -1.052 RESID 436 (K): HA 4.140 4.140 3.981 0.159 RESID 436 (K): C 179.540 179.540 179.128 0.412 RESID 436 (K): CA 59.230 59.230 59.304 -0.074 RESID 436 (K): CB 32.180 32.180 31.115 1.065 RESID 436 (K): H 8.180 8.180 8.584 -0.404 RESID 437 (M): N 121.870 121.870 116.533 5.337 RESID 437 (M): HA 4.280 4.280 4.157 0.123 RESID 437 (M): C 178.410 178.410 178.581 -0.171 RESID 437 (M): CA 58.080 58.080 58.622 -0.542 RESID 437 (M): CB 31.590 31.590 31.963 -0.373 RESID 437 (M): H 7.560 7.560 7.610 -0.050 RESID 438 (L): N 119.120 119.120 122.099 -2.979 RESID 438 (L): HA 4.060 4.060 4.018 0.042 RESID 438 (L): C 179.670 179.670 178.897 0.773 RESID 438 (L): CA 58.220 58.220 59.752 -1.532 RESID 438 (L): CB 41.910 41.910 41.351 0.559 RESID 438 (L): H 8.230 8.230 7.874 0.356 RESID 439 (D): N 118.070 118.070 117.764 0.306 RESID 439 (D): HA 4.360 4.360 4.398 -0.038 RESID 439 (D): C 178.110 178.110 178.748 -0.638 RESID 439 (D): CA 57.430 57.430 57.344 0.086 RESID 439 (D): CB 41.390 41.390 40.868 0.522 RESID 439 (D): H 8.170 8.170 8.598 -0.428 RESID 440 (F): N 119.700 119.700 121.318 -1.618 RESID 440 (F): HA 4.060 4.060 4.179 -0.119 RESID 440 (F): C 178.610 178.610 177.067 1.543 RESID 440 (F): CA 61.840 61.840 61.352 0.488 RESID 440 (F): CB 38.680 38.680 39.173 -0.493 RESID 440 (F): H 7.710 7.710 7.233 0.477 RESID 441 (Y): N 117.670 117.670 118.775 -1.105 RESID 441 (Y): HA 4.080 4.080 4.061 0.019 RESID 441 (Y): C 178.510 178.510 178.043 0.467 RESID 441 (Y): CA 63.310 63.310 62.064 1.246 RESID 441 (Y): CB 38.200 38.200 37.469 0.731 RESID 441 (Y): H 8.290 8.290 8.835 -0.545 RESID 442 (A): N 124.830 124.830 121.395 3.435 RESID 442 (A): HA 4.180 4.180 4.092 0.088 RESID 442 (A): C 181.130 181.130 179.344 1.786 RESID 442 (A): CA 55.930 55.930 55.635 0.295 RESID 442 (A): CB 18.220 18.220 18.142 0.077 RESID 442 (A): H 9.030 9.030 8.923 0.107 RESID 443 (K): N 119.030 119.030 117.874 1.156 RESID 443 (K): HA 3.960 3.960 3.842 0.118 RESID 443 (K): C 179.040 179.040 179.232 -0.192 RESID 443 (K): CA 59.040 59.040 59.079 -0.039 RESID 443 (K): CB 32.370 32.370 31.787 0.583 RESID 443 (K): H 7.830 7.830 7.800 0.030 RESID 444 (Q): N 119.520 119.520 118.519 1.001 RESID 444 (Q): HA 3.970 3.970 3.840 0.130 RESID 444 (Q): C 178.210 178.210 177.271 0.939 RESID 444 (Q): CA 58.470 58.470 58.451 0.019 RESID 444 (Q): CB 28.910 28.910 28.547 0.363 RESID 444 (Q): H 7.520 7.520 8.064 -0.544 RESID 445 (R): N 119.400 119.400 118.306 1.094 RESID 445 (R): HA 3.990 3.990 3.854 0.136 RESID 445 (R): C 177.580 177.580 178.427 -0.847 RESID 445 (R): CA 59.490 59.490 58.077 1.413 RESID 445 (R): CB 29.770 29.770 29.651 0.119 RESID 445 (R): H 8.090 8.090 8.140 -0.050 RESID 446 (A): N 119.780 119.780 118.833 0.947 RESID 446 (A): HA 4.100 4.100 4.153 -0.053 RESID 446 (A): C 175.460 175.460 177.397 -1.937 RESID 446 (A): CA 53.520 53.520 54.050 -0.529 RESID 446 (A): CB 18.500 18.500 19.025 -0.525 RESID 446 (A): H 7.510 7.510 7.667 -0.157 RESID 447 (A): N 119.620 119.620 119.375 0.245 RESID 447 (A): HA 4.230 4.230 4.410 -0.180 RESID 447 (A): C 177.420 177.420 176.430 0.990 RESID 447 (A): CA 52.270 52.270 50.314 1.956 RESID 447 (A): CB 19.090 19.090 18.287 0.803 RESID 447 (A): H 7.310 7.310 7.344 -0.034 RESID 448 (I): N 121.060 121.060 121.052 0.008 RESID 448 (I): HA 4.240 4.240 3.765 0.475 RESID 448 (I): CA 58.960 58.960 61.457 -2.497 RESID 448 (I): CB 38.010 38.010 38.059 -0.049 RESID 448 (I): H 7.300 7.300 7.182 0.118 RESID 449 (P): C 176.990 176.990 176.700 0.290 RESID 449 (P): CA 63.100 63.100 64.770 -1.670 RESID 449 (P): CB 31.940 31.940 31.995 -0.055 RESID 450 (R): N 121.790 121.790 117.317 4.473 RESID 450 (R): HA 4.360 4.360 4.434 -0.074 RESID 450 (R): C 176.560 176.560 174.913 1.647 RESID 450 (R): CA 56.220 56.220 56.342 -0.121 RESID 450 (R): CB 30.860 30.860 31.384 -0.524 RESID 450 (R): H 8.400 8.400 7.931 0.469 RESID 451 (S): N 116.620 116.620 119.121 -2.501 RESID 451 (S): HA 4.570 4.570 4.374 0.196 RESID 451 (S): C 174.470 174.470 174.687 -0.217 RESID 451 (S): CA 58.490 58.490 58.959 -0.469 RESID 451 (S): CB 63.810 63.810 63.466 0.344 RESID 451 (S): H 8.330 8.330 8.949 -0.619 RESID 452 (E): N 123.060 123.060 120.834 2.226 RESID 452 (E): HA 4.400 4.400 3.898 0.502 RESID 452 (E): C 175.560 175.560 174.809 0.751 RESID 452 (E): CA 56.590 56.590 58.429 -1.839 RESID 452 (E): CB 30.340 30.340 28.638 1.702 RESID 452 (E): H 8.390 8.390 8.916 -0.526 N HA C CA CB H RESID 366 (L): 5.586 -0.145 0.398 2.556 0.499 1.033 RESID 367 (D): 2.393 0.144 -0.387 -0.997 -0.940 0.055 RESID 368 (M): 6.671 -0.047 -0.015 -1.266 -0.968 0.170 RESID 369 (N): -0.956 -0.278 1.732 0.296 0.782 -0.089 RESID 370 (A): -2.986 -0.182 0.864 1.655 1.049 -0.016 RESID 371 (K): -5.507 -0.269 1.340 0.489 0.415 -0.482 RESID 372 (R): 1.907 -0.021 0.750 -0.164 0.125 -0.572 RESID 373 (Q): 2.093 0.005 0.344 -0.149 0.187 0.811 RESID 374 (L): -1.459 0.079 -0.760 0.030 0.760 -0.429 RESID 375 (Y): -0.541 -0.518 0.126 1.782 0.434 -0.818 RESID 376 (S): 0.864 0.197 -0.098 0.764 -0.289 0.822 RESID 377 (L): -0.776 0.294 0.541 -1.306 -0.583 -0.658 RESID 378 (I): -6.400 0.454 -1.748 -1.194 1.857 -0.396 RESID 379 (G): -0.229 ----- 1.018 -0.173 ----- 0.631 RESID 380 (Y): -5.467 0.220 ----- -0.566 -2.992 -1.113 RESID 381 (A): ----- ----- 2.530 2.349 -0.857 ----- RESID 382 (S): -2.464 ----- -1.602 0.317 -0.548 0.789 RESID 383 (L): 1.259 -0.583 -0.676 0.383 -0.711 -1.015 RESID 384 (R): -5.330 -0.225 0.010 -0.257 -0.442 -0.177 RESID 385 (L): 7.278 -0.174 0.782 1.833 0.438 0.331 RESID 386 (H): 5.265 0.514 -2.178 0.923 -3.466 0.922 RESID 387 (Y): -0.350 0.304 1.429 1.004 -0.007 1.205 RESID 388 (V): -0.657 -0.249 0.570 1.294 1.100 0.176 RESID 389 (T): 0.948 -0.540 -0.496 0.965 -1.159 0.536 RESID 390 (V): 2.605 -0.011 0.280 -0.865 0.021 0.211 RESID 391 (K): 2.839 -0.033 0.280 1.187 -0.271 0.260 RESID 392 (K): 8.081 -0.198 ----- 1.149 -0.043 0.419 RESID 393 (P): ----- ----- 0.412 -0.183 0.741 ----- RESID 394 (T): -1.994 0.195 0.777 -0.094 1.157 0.247 RESID 395 (A): -3.074 0.599 0.509 0.254 0.640 -0.023 RESID 396 (V): -3.456 0.088 1.860 -1.748 0.908 -0.421 RESID 397 (D): 0.521 -0.033 ----- -0.055 -1.864 -0.589 RESID 398 (P): ----- ----- -0.447 0.549 1.480 ----- RESID 399 (N): 0.607 -0.231 0.144 1.659 -1.368 -0.157 RESID 400 (S): 0.475 -0.200 0.482 -0.362 0.099 0.244 RESID 401 (I): -3.684 0.716 0.895 0.352 -0.756 -0.609 RESID 402 (V): 4.712 -0.233 0.031 -0.536 -0.433 0.534 RESID 403 (E): 0.736 -0.118 -0.347 -0.516 -0.256 0.007 RESID 404 (C): -0.123 -1.206 -1.179 -0.317 -0.221 -0.212 RESID 405 (R): 3.536 0.541 -0.873 -0.328 4.228 0.390 RESID 406 (V): -2.210 0.141 2.098 -0.220 -2.090 -0.281 RESID 407 (G): -1.517 ----- -0.570 0.282 ----- -0.480 RESID 408 (D): -1.867 0.002 -0.531 0.180 -1.113 -0.141 RESID 409 (G): 0.934 ----- 0.216 -0.817 ----- 0.079 RESID 410 (T): 4.346 -0.530 -0.891 4.665 -1.680 0.367 RESID 411 (V): 1.035 -0.005 0.087 0.506 2.073 -0.195 RESID 412 (L): 0.367 -0.263 1.430 -0.475 -0.256 0.462 RESID 413 (G): -0.392 ----- -2.114 0.447 ----- -0.400 RESID 414 (T): 2.929 0.086 -0.583 0.504 -1.716 0.332 RESID 415 (G): 3.756 ----- -0.944 -1.562 ----- 0.452 RESID 416 (V): -1.688 0.415 1.082 -0.636 -0.355 -0.396 RESID 417 (G): -1.113 ----- -0.530 0.654 ----- 0.082 RESID 418 (R): -0.521 0.468 -0.364 -0.322 -0.477 0.217 RESID 419 (N): -4.473 -0.183 -1.057 0.191 -0.487 -0.466 RESID 420 (I): -3.293 -0.081 0.566 -0.194 0.354 -0.184 RESID 421 (K): 2.651 -0.247 1.121 0.564 0.032 0.018 RESID 422 (I): 0.159 0.004 -2.505 0.324 1.591 0.423 RESID 423 (A): -0.607 -0.343 -0.211 0.446 -0.104 -0.452 RESID 424 (G): -3.820 ----- -0.974 0.422 ----- 0.137 RESID 425 (I): -0.687 0.058 0.631 -0.351 -0.178 -1.163 RESID 426 (R): -1.413 0.234 -0.333 0.065 -0.468 0.331 RESID 427 (A): 2.673 -0.608 -0.150 1.121 -0.210 -0.144 RESID 428 (A): -1.850 0.057 -0.636 -0.165 -0.392 -0.806 RESID 429 (E): -0.686 -0.141 0.989 -0.087 0.335 0.417 RESID 430 (N): -1.138 0.166 1.026 -0.036 0.119 -0.078 RESID 431 (A): 4.741 0.046 0.462 0.970 0.744 -0.177 RESID 432 (L): -3.814 -0.228 -0.812 -0.279 -0.045 0.218 RESID 433 (R): -2.093 0.100 -0.534 0.369 1.320 -1.049 RESID 434 (D): -0.918 0.124 -1.318 -2.502 -1.027 0.052 RESID 435 (K): -4.838 -0.073 0.521 -0.608 -0.269 -0.480 RESID 436 (K): -1.052 0.159 0.412 -0.074 1.065 -0.404 RESID 437 (M): 5.337 0.123 -0.171 -0.542 -0.373 -0.050 RESID 438 (L): -2.979 0.042 0.773 -1.532 0.559 0.356 RESID 439 (D): 0.306 -0.038 -0.638 0.086 0.522 -0.428 RESID 440 (F): -1.618 -0.119 1.543 0.488 -0.493 0.477 RESID 441 (Y): -1.105 0.019 0.467 1.246 0.731 -0.545 RESID 442 (A): 3.435 0.088 1.786 0.295 0.077 0.107 RESID 443 (K): 1.156 0.118 -0.192 -0.039 0.583 0.030 RESID 444 (Q): 1.001 0.130 0.939 0.019 0.363 -0.544 RESID 445 (R): 1.094 0.136 -0.847 1.413 0.119 -0.050 RESID 446 (A): 0.947 -0.053 -1.937 -0.529 -0.525 -0.157 RESID 447 (A): 0.245 -0.180 0.990 1.956 0.803 -0.034 RESID 448 (I): 0.008 0.475 ----- -2.497 -0.049 0.118 RESID 449 (P): ----- ----- 0.290 -1.670 -0.055 ----- RESID 450 (R): 4.473 -0.074 1.647 -0.121 -0.524 0.469 RESID 451 (S): -2.501 0.196 -0.217 -0.469 0.344 -0.619 RESID 452 (E): 2.226 0.502 0.751 -1.839 1.702 -0.526 DATA CS_STAT_INFO N RMS: 3.026 ppm Count: 83 Average Difference: -0.103 +/- 3.042 ppm DATA CS_STAT_INFO HA RMS: 0.348 ppm Count: 89 Average Difference: 0.013 +/- 0.350 ppm DATA CS_STAT_INFO C RMS: 1.008 ppm Count: 84 Average Difference: -0.102 +/- 1.009 ppm DATA CS_STAT_INFO CA RMS: 1.088 ppm Count: 88 Average Difference: -0.121 +/- 1.088 ppm DATA CS_STAT_INFO CB RMS: 1.077 ppm Count: 81 Average Difference: 0.004 +/- 1.084 ppm DATA CS_STAT_INFO HN RMS: 0.495 ppm Count: 83 Average Difference: 0.037 +/- 0.496 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 365 (S): C 174.340 174.340 173.102 1.238 RESID 365 (S): CA 58.460 58.460 57.854 0.606 RESID 365 (S): CB 63.780 63.780 63.861 -0.081 RESID 366 (L): N 124.110 124.110 121.343 2.767 RESID 366 (L): HA 4.430 4.430 4.579 -0.149 RESID 366 (L): C 176.490 176.490 175.742 0.748 RESID 366 (L): CA 55.810 55.810 54.235 1.575 RESID 366 (L): CB 43.060 43.060 44.811 -1.751 RESID 366 (L): H 8.320 8.320 7.507 0.813 RESID 367 (D): N 122.580 122.580 124.171 -1.591 RESID 367 (D): HA 4.710 4.710 4.940 -0.230 RESID 367 (D): C 176.160 176.160 176.176 -0.016 RESID 367 (D): CA 53.960 53.960 53.503 0.457 RESID 367 (D): CB 40.420 40.420 42.278 -1.858 RESID 367 (D): H 8.440 8.440 8.383 0.057 RESID 368 (M): N 121.430 121.430 117.749 3.681 RESID 368 (M): HA 4.420 4.420 4.567 -0.147 RESID 368 (M): C 176.420 176.420 176.599 -0.179 RESID 368 (M): CA 55.440 55.440 56.417 -0.977 RESID 368 (M): CB 31.950 31.950 33.752 -1.802 RESID 368 (M): H 8.260 8.260 8.259 0.001 RESID 369 (N): N 118.940 118.940 118.071 0.869 RESID 369 (N): HA 4.710 4.710 4.927 -0.217 RESID 369 (N): C 176.220 176.220 174.481 1.739 RESID 369 (N): CA 52.850 52.850 52.138 0.712 RESID 369 (N): CB 39.300 39.300 39.583 -0.283 RESID 369 (N): H 8.250 8.250 8.099 0.151 RESID 370 (A): N 122.770 122.770 125.563 -2.793 RESID 370 (A): HA 3.970 3.970 4.209 -0.239 RESID 370 (A): C 179.140 179.140 178.586 0.554 RESID 370 (A): CA 56.390 56.390 54.990 1.400 RESID 370 (A): CB 20.180 20.180 19.171 1.009 RESID 370 (A): H 8.310 8.310 8.426 -0.116 RESID 371 (K): N 114.270 114.270 119.239 -4.969 RESID 371 (K): HA 3.870 3.870 4.202 -0.332 RESID 371 (K): C 180.460 180.460 178.899 1.561 RESID 371 (K): CA 60.260 60.260 59.503 0.757 RESID 371 (K): CB 32.080 32.080 32.113 -0.033 RESID 371 (K): H 7.920 7.920 8.384 -0.464 RESID 372 (R): N 121.090 121.090 119.562 1.528 RESID 372 (R): HA 4.090 4.090 4.273 -0.183 RESID 372 (R): C 179.210 179.210 178.205 1.005 RESID 372 (R): CA 59.110 59.110 59.087 0.024 RESID 372 (R): CB 29.810 29.810 29.659 0.151 RESID 372 (R): H 7.630 7.630 8.178 -0.548 RESID 373 (Q): N 121.420 121.420 120.102 1.318 RESID 373 (Q): HA 4.070 4.070 4.058 0.012 RESID 373 (Q): C 178.770 178.770 178.483 0.287 RESID 373 (Q): CA 58.850 58.850 59.252 -0.402 RESID 373 (Q): CB 28.470 28.470 28.409 0.061 RESID 373 (Q): H 8.500 8.500 7.935 0.565 RESID 374 (L): N 119.830 119.830 120.535 -0.705 RESID 374 (L): HA 4.030 4.030 4.021 0.009 RESID 374 (L): C 178.010 178.010 178.801 -0.791 RESID 374 (L): CA 58.720 58.720 58.694 0.026 RESID 374 (L): CB 42.000 42.000 41.541 0.459 RESID 374 (L): H 8.380 8.380 8.893 -0.513 RESID 375 (Y): N 118.100 118.100 119.101 -1.001 RESID 375 (Y): HA 3.550 3.550 4.067 -0.517 RESID 375 (Y): C 178.640 178.640 178.361 0.279 RESID 375 (Y): CA 62.430 62.430 60.456 1.974 RESID 375 (Y): CB 38.090 38.090 37.807 0.283 RESID 375 (Y): H 7.860 7.860 7.959 -0.099 RESID 376 (S): N 114.880 114.880 114.121 0.759 RESID 376 (S): HA 4.240 4.240 4.030 0.210 RESID 376 (S): C 175.730 175.730 175.899 -0.169 RESID 376 (S): CA 61.560 61.560 61.022 0.538 RESID 376 (S): CB 62.850 62.850 63.205 -0.355 RESID 376 (S): H 8.450 8.450 8.004 0.446 RESID 377 (L): N 120.780 120.780 121.849 -1.069 RESID 377 (L): HA 4.310 4.310 4.152 0.158 RESID 377 (L): C 178.480 178.480 177.571 0.909 RESID 377 (L): CA 57.290 57.290 58.681 -1.391 RESID 377 (L): CB 41.650 41.650 42.667 -1.017 RESID 377 (L): H 7.540 7.540 8.222 -0.682 RESID 378 (I): N 106.340 106.340 114.137 -7.797 RESID 378 (I): HA 4.550 4.550 4.528 0.022 RESID 378 (I): C 174.800 174.800 174.956 -0.156 RESID 378 (I): CA 60.650 60.650 60.653 -0.003 RESID 378 (I): CB 41.060 41.060 37.501 3.559 RESID 378 (I): H 7.430 7.430 8.132 -0.702 RESID 379 (G): N 108.400 108.400 108.089 0.311 RESID 379 (G): C 173.710 173.710 172.303 1.407 RESID 379 (G): CA 45.810 45.810 44.169 1.641 RESID 379 (G): H 8.210 8.210 7.084 1.126 RESID 380 (Y): N 115.480 115.480 122.924 -7.444 RESID 380 (Y): HA 4.650 4.650 4.506 0.143 RESID 380 (Y): CA 56.490 56.490 56.981 -0.491 RESID 380 (Y): CB 38.090 38.090 40.461 -2.371 RESID 380 (Y): H 6.680 6.680 7.455 -0.775 RESID 381 (A): C 180.600 180.600 179.736 0.864 RESID 381 (A): CA 57.100 57.100 54.441 2.659 RESID 381 (A): CB 18.230 18.230 19.020 -0.790 RESID 382 (S): N 110.810 110.810 113.148 -2.338 RESID 382 (S): C 174.270 174.270 175.021 -0.751 RESID 382 (S): CA 60.100 60.100 59.682 0.418 RESID 382 (S): CB 62.480 62.480 62.912 -0.432 RESID 382 (S): H 8.660 8.660 8.277 0.383 RESID 383 (L): N 124.270 124.270 122.734 1.536 RESID 383 (L): HA 3.780 3.780 4.394 -0.614 RESID 383 (L): C 176.420 176.420 175.962 0.458 RESID 383 (L): CA 55.810 55.810 53.681 2.130 RESID 383 (L): CB 41.350 41.350 41.076 0.274 RESID 383 (L): H 6.850 6.850 7.899 -1.049 RESID 384 (R): N 113.910 113.910 122.418 -8.508 RESID 384 (R): HA 3.800 3.800 4.169 -0.369 RESID 384 (R): C 174.870 174.870 175.931 -1.061 RESID 384 (R): CA 56.520 56.520 55.861 0.659 RESID 384 (R): CB 27.490 27.490 27.986 -0.496 RESID 384 (R): H 7.520 7.520 8.001 -0.481 RESID 385 (L): N 124.270 124.270 121.577 2.693 RESID 385 (L): HA 4.730 4.730 4.478 0.252 RESID 385 (L): C 177.320 177.320 176.119 1.201 RESID 385 (L): CA 55.810 55.810 54.477 1.333 RESID 385 (L): CB 42.830 42.830 41.737 1.093 RESID 385 (L): H 8.450 8.450 8.156 0.294 RESID 386 (H): N 125.850 125.850 116.932 8.918 RESID 386 (H): HA 4.860 4.860 4.391 0.469 RESID 386 (H): C 170.390 170.390 172.509 -2.119 RESID 386 (H): CA 55.440 55.440 53.697 1.744 RESID 386 (H): CB 30.370 30.370 32.563 -2.193 RESID 386 (H): H 9.500 9.500 8.246 1.254 RESID 387 (Y): N 118.860 118.860 120.689 -1.829 RESID 387 (Y): HA 5.080 5.080 4.821 0.259 RESID 387 (Y): C 176.120 176.120 175.340 0.780 RESID 387 (Y): CA 57.240 57.240 56.834 0.406 RESID 387 (Y): CB 39.280 39.280 39.317 -0.037 RESID 387 (Y): H 8.590 8.590 8.343 0.247 RESID 388 (V): N 124.730 124.730 124.523 0.207 RESID 388 (V): HA 4.320 4.320 4.540 -0.220 RESID 388 (V): C 175.100 175.100 174.837 0.263 RESID 388 (V): CA 61.030 61.030 59.985 1.045 RESID 388 (V): CB 35.730 35.730 35.129 0.601 RESID 388 (V): H 9.240 9.240 8.457 0.783 RESID 389 (T): N 126.440 126.440 125.130 1.310 RESID 389 (T): HA 4.320 4.320 4.823 -0.503 RESID 389 (T): C 174.200 174.200 174.708 -0.508 RESID 389 (T): CA 62.910 62.910 61.990 0.920 RESID 389 (T): CB 67.860 67.860 68.510 -0.649 RESID 389 (T): H 9.170 9.170 8.587 0.583 RESID 390 (V): N 127.280 127.280 124.711 2.569 RESID 390 (V): HA 4.150 4.150 4.199 -0.049 RESID 390 (V): C 175.790 175.790 175.956 -0.166 RESID 390 (V): CA 62.600 62.600 63.125 -0.525 RESID 390 (V): CB 32.330 32.330 32.282 0.048 RESID 390 (V): H 8.640 8.640 8.590 0.050 RESID 391 (K): N 121.760 121.760 119.385 2.375 RESID 391 (K): HA 4.540 4.540 4.663 -0.123 RESID 391 (K): C 174.530 174.530 174.386 0.144 RESID 391 (K): CA 56.500 56.500 55.509 0.991 RESID 391 (K): CB 35.730 35.730 36.117 -0.387 RESID 391 (K): H 7.790 7.790 7.514 0.276 RESID 392 (K): N 127.760 127.760 119.575 8.185 RESID 392 (K): HA 4.540 4.540 4.753 -0.213 RESID 392 (K): CA 54.330 54.330 53.201 1.129 RESID 392 (K): CB 32.270 32.270 32.272 -0.001 RESID 392 (K): H 8.670 8.670 8.254 0.416 RESID 393 (P): C 176.520 176.520 175.796 0.724 RESID 393 (P): CA 63.300 63.300 63.769 -0.469 RESID 393 (P): CB 32.440 32.440 31.593 0.847 RESID 394 (T): N 113.260 113.260 115.558 -2.298 RESID 394 (T): HA 4.660 4.660 4.462 0.198 RESID 394 (T): C 175.030 175.030 174.454 0.576 RESID 394 (T): CA 59.520 59.520 59.773 -0.253 RESID 394 (T): CB 72.590 72.590 71.317 1.273 RESID 394 (T): H 8.280 8.280 7.852 0.428 RESID 395 (A): N 121.360 121.360 124.837 -3.477 RESID 395 (A): HA 4.700 4.700 4.095 0.605 RESID 395 (A): C 179.470 179.470 178.931 0.539 RESID 395 (A): CA 54.780 54.780 54.542 0.238 RESID 395 (A): CB 18.550 18.550 17.749 0.801 RESID 395 (A): H 8.580 8.580 8.643 -0.063 RESID 396 (V): N 109.710 109.710 113.796 -4.086 RESID 396 (V): HA 4.080 4.080 3.973 0.107 RESID 396 (V): C 177.520 177.520 175.654 1.866 RESID 396 (V): CA 62.400 62.400 64.155 -1.755 RESID 396 (V): CB 32.450 32.450 31.541 0.909 RESID 396 (V): H 7.310 7.310 7.733 -0.423 RESID 397 (D): N 119.200 119.200 119.636 -0.436 RESID 397 (D): HA 5.000 5.000 5.060 -0.060 RESID 397 (D): CA 52.100 52.100 52.318 -0.218 RESID 397 (D): CB 41.540 41.540 43.025 -1.485 RESID 397 (D): H 7.260 7.260 7.806 -0.546 RESID 398 (P): C 175.030 175.030 175.519 -0.489 RESID 398 (P): CA 63.300 63.300 62.757 0.543 RESID 398 (P): CB 31.360 31.360 30.337 1.023 RESID 399 (N): N 118.240 118.240 117.432 0.808 RESID 399 (N): HA 4.650 4.650 4.910 -0.260 RESID 399 (N): C 174.140 174.140 174.136 0.004 RESID 399 (N): CA 54.110 54.110 52.292 1.818 RESID 399 (N): CB 40.760 40.760 42.311 -1.551 RESID 399 (N): H 7.990 7.990 8.231 -0.241 RESID 400 (S): N 115.380 115.380 114.640 0.740 RESID 400 (S): HA 4.700 4.700 4.863 -0.163 RESID 400 (S): C 172.780 172.780 172.686 0.094 RESID 400 (S): CA 56.480 56.480 56.806 -0.326 RESID 400 (S): CB 65.720 65.720 65.385 0.335 RESID 400 (S): H 8.710 8.710 8.636 0.074 RESID 401 (I): N 120.820 120.820 123.381 -2.561 RESID 401 (I): HA 5.110 5.110 4.486 0.624 RESID 401 (I): C 175.590 175.590 174.723 0.867 RESID 401 (I): CA 60.770 60.770 60.242 0.528 RESID 401 (I): CB 40.680 40.680 41.538 -0.859 RESID 401 (I): H 8.220 8.220 8.759 -0.539 RESID 402 (V): N 128.350 128.350 123.793 4.557 RESID 402 (V): HA 4.980 4.980 5.271 -0.291 RESID 402 (V): C 174.340 174.340 174.398 -0.058 RESID 402 (V): CA 59.960 59.960 60.387 -0.427 RESID 402 (V): CB 36.210 36.210 36.855 -0.645 RESID 402 (V): H 9.060 9.060 8.580 0.480 RESID 403 (E): N 123.280 123.280 123.179 0.101 RESID 403 (E): HA 4.980 4.980 5.051 -0.071 RESID 403 (E): C 174.830 174.830 175.716 -0.886 RESID 403 (E): CA 53.820 53.820 54.677 -0.857 RESID 403 (E): CB 33.200 33.200 31.922 1.278 RESID 403 (E): H 9.110 9.110 8.632 0.478 RESID 404 (C): N 123.780 123.780 126.222 -2.442 RESID 404 (C): HA 4.080 4.080 4.720 -0.640 RESID 404 (C): C 173.370 173.370 174.870 -1.500 RESID 404 (C): CA 57.970 57.970 59.450 -1.480 RESID 404 (C): CB 26.890 26.890 27.041 -0.151 RESID 404 (C): H 8.900 8.900 8.875 0.025 RESID 405 (R): N 128.100 128.100 124.891 3.209 RESID 405 (R): HA 5.400 5.400 4.970 0.430 RESID 405 (R): C 174.830 174.830 175.463 -0.633 RESID 405 (R): CA 54.360 54.360 54.184 0.175 RESID 405 (R): CB 35.440 35.440 31.723 3.717 RESID 405 (R): H 8.840 8.840 8.591 0.249 RESID 406 (V): N 109.230 109.230 112.730 -3.500 RESID 406 (V): HA 4.770 4.770 4.605 0.165 RESID 406 (V): C 179.040 179.040 176.883 2.157 RESID 406 (V): CA 59.890 59.890 60.134 -0.244 RESID 406 (V): CB 33.380 33.380 34.956 -1.575 RESID 406 (V): H 7.680 7.680 7.748 -0.068 RESID 407 (G): N 108.330 108.330 110.128 -1.798 RESID 407 (G): C 174.570 174.570 174.804 -0.234 RESID 407 (G): CA 48.020 48.020 47.829 0.191 RESID 407 (G): H 8.440 8.440 8.792 -0.352 RESID 408 (D): N 118.580 118.580 121.307 -2.727 RESID 408 (D): HA 4.570 4.570 4.558 0.012 RESID 408 (D): C 176.990 176.990 177.322 -0.332 RESID 408 (D): CA 54.140 54.140 53.824 0.316 RESID 408 (D): CB 39.680 39.680 40.391 -0.710 RESID 408 (D): H 7.920 7.920 7.957 -0.037 RESID 409 (G): N 108.240 108.240 108.824 -0.584 RESID 409 (G): C 174.070 174.070 174.077 -0.007 RESID 409 (G): CA 44.930 44.930 46.169 -1.239 RESID 409 (G): H 8.370 8.370 8.833 -0.463 RESID 410 (T): N 119.570 119.570 116.029 3.541 RESID 410 (T): HA 3.990 3.990 4.516 -0.526 RESID 410 (T): C 173.110 173.110 173.698 -0.588 RESID 410 (T): CA 65.630 65.630 60.733 4.897 RESID 410 (T): CB 68.420 68.420 70.706 -2.286 RESID 410 (T): H 8.090 8.090 7.387 0.703 RESID 411 (V): N 127.040 127.040 125.043 1.997 RESID 411 (V): HA 4.020 4.020 4.043 -0.023 RESID 411 (V): C 176.390 176.390 176.164 0.226 RESID 411 (V): CA 62.690 62.690 62.869 -0.179 RESID 411 (V): CB 32.230 32.230 31.460 0.770 RESID 411 (V): H 8.460 8.460 8.594 -0.134 RESID 412 (L): N 128.380 128.380 125.875 2.505 RESID 412 (L): HA 4.350 4.350 4.790 -0.440 RESID 412 (L): C 177.350 177.350 176.716 0.634 RESID 412 (L): CA 55.620 55.620 55.649 -0.029 RESID 412 (L): CB 43.140 43.140 42.145 0.995 RESID 412 (L): H 9.260 9.260 8.478 0.782 RESID 413 (G): N 102.380 102.380 103.999 -1.619 RESID 413 (G): C 170.790 170.790 172.951 -2.161 RESID 413 (G): CA 45.240 45.240 44.251 0.989 RESID 413 (G): H 7.250 7.250 7.893 -0.643 RESID 414 (T): N 118.690 118.690 114.929 3.761 RESID 414 (T): HA 5.080 5.080 4.799 0.281 RESID 414 (T): C 173.080 173.080 173.516 -0.436 RESID 414 (T): CA 62.770 62.770 62.171 0.599 RESID 414 (T): CB 70.650 70.650 72.466 -1.816 RESID 414 (T): H 8.610 8.610 8.022 0.588 RESID 415 (G): N 115.550 115.550 111.531 4.019 RESID 415 (G): C 170.690 170.690 171.443 -0.753 RESID 415 (G): CA 44.020 44.020 45.312 -1.292 RESID 415 (G): H 9.510 9.510 8.834 0.676 RESID 416 (V): N 119.950 119.950 121.000 -1.050 RESID 416 (V): HA 5.310 5.310 4.833 0.477 RESID 416 (V): C 176.260 176.260 175.652 0.608 RESID 416 (V): CA 59.760 59.760 60.732 -0.972 RESID 416 (V): CB 34.900 34.900 35.496 -0.596 RESID 416 (V): H 8.000 8.000 8.270 -0.270 RESID 417 (G): N 109.190 109.190 111.284 -2.094 RESID 417 (G): C 172.910 172.910 173.405 -0.495 RESID 417 (G): CA 45.540 45.540 44.901 0.639 RESID 417 (G): H 8.340 8.340 8.144 0.196 RESID 418 (R): N 118.580 118.580 119.218 -0.638 RESID 418 (R): HA 4.370 4.370 3.908 0.462 RESID 418 (R): C 175.000 175.000 175.501 -0.501 RESID 418 (R): CA 57.990 57.990 58.371 -0.381 RESID 418 (R): CB 30.010 30.010 30.474 -0.464 RESID 418 (R): H 8.800 8.800 8.619 0.181 RESID 419 (N): N 110.790 110.790 114.857 -4.067 RESID 419 (N): HA 4.660 4.660 4.856 -0.196 RESID 419 (N): C 174.770 174.770 175.354 -0.584 RESID 419 (N): CA 51.780 51.780 51.753 0.027 RESID 419 (N): CB 40.890 40.890 41.554 -0.664 RESID 419 (N): H 7.320 7.320 7.680 -0.360 RESID 420 (I): N 118.080 118.080 120.446 -2.366 RESID 420 (I): HA 3.680 3.680 3.841 -0.161 RESID 420 (I): C 178.110 178.110 177.453 0.657 RESID 420 (I): CA 64.520 64.520 64.423 0.097 RESID 420 (I): CB 38.370 38.370 37.919 0.451 RESID 420 (I): H 8.400 8.400 8.647 -0.247 RESID 421 (K): N 124.600 124.600 122.073 2.527 RESID 421 (K): HA 3.960 3.960 4.242 -0.282 RESID 421 (K): C 179.240 179.240 178.049 1.191 RESID 421 (K): CA 59.780 59.780 59.227 0.553 RESID 421 (K): CB 31.530 31.530 31.567 -0.037 RESID 421 (K): H 8.090 8.090 8.053 0.037 RESID 422 (I): N 119.330 119.330 119.194 0.136 RESID 422 (I): HA 3.730 3.730 3.754 -0.024 RESID 422 (I): C 175.560 175.560 178.064 -2.504 RESID 422 (I): CA 63.350 63.350 63.000 0.350 RESID 422 (I): CB 38.010 38.010 36.444 1.566 RESID 422 (I): H 8.470 8.470 8.076 0.394 RESID 423 (A): N 121.950 121.950 122.336 -0.386 RESID 423 (A): HA 3.600 3.600 4.177 -0.577 RESID 423 (A): C 179.340 179.340 179.535 -0.195 RESID 423 (A): CA 55.940 55.940 55.473 0.467 RESID 423 (A): CB 18.210 18.210 18.304 -0.094 RESID 423 (A): H 8.030 8.030 8.042 -0.012 RESID 424 (G): N 104.130 104.130 107.927 -3.797 RESID 424 (G): C 175.060 175.060 176.105 -1.045 RESID 424 (G): CA 47.320 47.320 46.910 0.410 RESID 424 (G): H 8.000 8.000 7.585 0.415 RESID 425 (I): N 122.450 122.450 122.930 -0.480 RESID 425 (I): HA 3.520 3.520 3.494 0.026 RESID 425 (I): C 178.340 178.340 177.757 0.583 RESID 425 (I): CA 65.450 65.450 65.769 -0.320 RESID 425 (I): CB 37.460 37.460 37.669 -0.209 RESID 425 (I): H 7.600 7.600 8.757 -1.157 RESID 426 (R): N 118.170 118.170 119.338 -1.168 RESID 426 (R): HA 4.100 4.100 3.850 0.250 RESID 426 (R): C 178.540 178.540 178.892 -0.352 RESID 426 (R): CA 59.480 59.480 59.688 -0.208 RESID 426 (R): CB 29.490 29.490 30.155 -0.665 RESID 426 (R): H 8.300 8.300 7.995 0.305 RESID 427 (A): N 124.330 124.330 121.877 2.453 RESID 427 (A): HA 3.720 3.720 4.397 -0.677 RESID 427 (A): C 179.140 179.140 179.208 -0.068 RESID 427 (A): CA 55.920 55.920 54.790 1.130 RESID 427 (A): CB 18.220 18.220 18.407 -0.187 RESID 427 (A): H 8.240 8.240 8.280 -0.040 RESID 428 (A): N 120.240 120.240 121.792 -1.552 RESID 428 (A): HA 4.130 4.130 3.973 0.157 RESID 428 (A): C 179.370 179.370 179.981 -0.611 RESID 428 (A): CA 55.020 55.020 55.426 -0.406 RESID 428 (A): CB 17.630 17.630 17.986 -0.357 RESID 428 (A): H 7.720 7.720 8.486 -0.766 RESID 429 (E): N 117.580 117.580 118.038 -0.458 RESID 429 (E): HA 3.800 3.800 3.964 -0.164 RESID 429 (E): C 179.570 179.570 178.516 1.054 RESID 429 (E): CA 59.790 59.790 59.881 -0.091 RESID 429 (E): CB 29.950 29.950 29.624 0.326 RESID 429 (E): H 8.730 8.730 8.229 0.501 RESID 430 (N): N 117.240 117.240 118.715 -1.475 RESID 430 (N): HA 4.530 4.530 4.390 0.140 RESID 430 (N): C 178.710 178.710 177.793 0.917 RESID 430 (N): CA 56.220 56.220 56.373 -0.153 RESID 430 (N): CB 38.690 38.690 38.472 0.217 RESID 430 (N): H 8.260 8.260 8.258 0.002 RESID 431 (A): N 126.170 126.170 122.214 3.956 RESID 431 (A): HA 4.200 4.200 4.489 -0.289 RESID 431 (A): C 178.970 178.970 180.663 -1.693 RESID 431 (A): CA 55.360 55.360 54.466 0.894 RESID 431 (A): CB 19.410 19.410 18.628 0.782 RESID 431 (A): H 8.160 8.160 8.496 -0.336 RESID 432 (L): N 114.310 114.310 119.668 -5.358 RESID 432 (L): HA 3.960 3.960 4.091 -0.131 RESID 432 (L): C 177.480 177.480 177.906 -0.426 RESID 432 (L): CA 56.770 56.770 57.254 -0.484 RESID 432 (L): CB 42.260 42.260 42.137 0.123 RESID 432 (L): H 7.980 7.980 8.022 -0.042 RESID 433 (R): N 115.000 115.000 115.177 -0.177 RESID 433 (R): HA 4.190 4.190 4.103 0.087 RESID 433 (R): C 176.650 176.650 176.565 0.085 RESID 433 (R): CA 56.970 56.970 55.899 1.071 RESID 433 (R): CB 30.880 30.880 29.307 1.573 RESID 433 (R): H 7.250 7.250 8.366 -1.116 RESID 434 (D): N 120.660 120.660 122.154 -1.494 RESID 434 (D): HA 4.790 4.790 4.721 0.069 RESID 434 (D): C 175.060 175.060 176.040 -0.980 RESID 434 (D): CA 52.350 52.350 54.418 -2.068 RESID 434 (D): CB 39.590 39.590 40.618 -1.028 RESID 434 (D): H 7.700 7.700 7.650 0.050 RESID 435 (K): N 122.980 122.980 127.389 -4.409 RESID 435 (K): HA 3.890 3.890 3.968 -0.078 RESID 435 (K): C 178.510 178.510 178.005 0.505 RESID 435 (K): CA 59.480 59.480 59.988 -0.508 RESID 435 (K): CB 32.430 32.430 32.702 -0.272 RESID 435 (K): H 7.840 7.840 8.274 -0.434 RESID 436 (K): N 118.400 118.400 119.637 -1.237 RESID 436 (K): HA 4.140 4.140 3.962 0.178 RESID 436 (K): C 179.540 179.540 179.053 0.487 RESID 436 (K): CA 59.230 59.230 59.417 -0.187 RESID 436 (K): CB 32.180 32.180 31.194 0.986 RESID 436 (K): H 8.180 8.180 8.572 -0.392 RESID 437 (M): N 121.870 121.870 115.647 6.223 RESID 437 (M): HA 4.280 4.280 4.030 0.250 RESID 437 (M): C 178.410 178.410 178.234 0.176 RESID 437 (M): CA 58.080 58.080 57.685 0.395 RESID 437 (M): CB 31.590 31.590 30.914 0.676 RESID 437 (M): H 7.560 7.560 7.792 -0.232 RESID 438 (L): N 119.120 119.120 122.697 -3.577 RESID 438 (L): HA 4.060 4.060 4.009 0.051 RESID 438 (L): C 179.670 179.670 178.907 0.763 RESID 438 (L): CA 58.220 58.220 59.837 -1.617 RESID 438 (L): CB 41.910 41.910 41.330 0.580 RESID 438 (L): H 8.230 8.230 8.098 0.132 RESID 439 (D): N 118.070 118.070 117.212 0.858 RESID 439 (D): HA 4.360 4.360 4.427 -0.067 RESID 439 (D): C 178.110 178.110 178.819 -0.709 RESID 439 (D): CA 57.430 57.430 57.115 0.315 RESID 439 (D): CB 41.390 41.390 40.785 0.605 RESID 439 (D): H 8.170 8.170 8.678 -0.508 RESID 440 (F): N 119.700 119.700 121.766 -2.066 RESID 440 (F): HA 4.060 4.060 4.155 -0.095 RESID 440 (F): C 178.610 178.610 177.173 1.437 RESID 440 (F): CA 61.840 61.840 61.481 0.359 RESID 440 (F): CB 38.680 38.680 39.306 -0.626 RESID 440 (F): H 7.710 7.710 7.807 -0.097 RESID 441 (Y): N 117.670 117.670 118.892 -1.222 RESID 441 (Y): HA 4.080 4.080 4.082 -0.002 RESID 441 (Y): C 178.510 178.510 178.208 0.302 RESID 441 (Y): CA 63.310 63.310 60.367 2.943 RESID 441 (Y): CB 38.200 38.200 37.362 0.838 RESID 441 (Y): H 8.290 8.290 8.825 -0.535 RESID 442 (A): N 124.830 124.830 121.395 3.435 RESID 442 (A): HA 4.180 4.180 3.205 0.975 RESID 442 (A): C 181.130 181.130 179.136 1.994 RESID 442 (A): CA 55.930 55.930 55.341 0.589 RESID 442 (A): CB 18.220 18.220 18.152 0.068 RESID 442 (A): H 9.030 9.030 9.051 -0.021 RESID 443 (K): N 119.030 119.030 117.656 1.374 RESID 443 (K): HA 3.960 3.960 3.806 0.154 RESID 443 (K): C 179.040 179.040 179.221 -0.181 RESID 443 (K): CA 59.040 59.040 58.957 0.083 RESID 443 (K): CB 32.370 32.370 31.746 0.624 RESID 443 (K): H 7.830 7.830 7.649 0.181 RESID 444 (Q): N 119.520 119.520 118.012 1.508 RESID 444 (Q): HA 3.970 3.970 3.837 0.133 RESID 444 (Q): C 178.210 178.210 177.127 1.083 RESID 444 (Q): CA 58.470 58.470 58.403 0.068 RESID 444 (Q): CB 28.910 28.910 28.437 0.473 RESID 444 (Q): H 7.520 7.520 7.908 -0.388 RESID 445 (R): N 119.400 119.400 118.231 1.169 RESID 445 (R): HA 3.990 3.990 3.880 0.110 RESID 445 (R): C 177.580 177.580 178.309 -0.729 RESID 445 (R): CA 59.490 59.490 58.035 1.455 RESID 445 (R): CB 29.770 29.770 29.241 0.529 RESID 445 (R): H 8.090 8.090 7.681 0.409 RESID 446 (A): N 119.780 119.780 119.737 0.043 RESID 446 (A): HA 4.100 4.100 4.224 -0.124 RESID 446 (A): C 175.460 175.460 177.957 -2.497 RESID 446 (A): CA 53.520 53.520 53.560 -0.040 RESID 446 (A): CB 18.500 18.500 18.568 -0.068 RESID 446 (A): H 7.510 7.510 7.521 -0.011 RESID 447 (A): N 119.620 119.620 120.696 -1.076 RESID 447 (A): HA 4.230 4.230 4.412 -0.182 RESID 447 (A): C 177.420 177.420 177.510 -0.090 RESID 447 (A): CA 52.270 52.270 51.192 1.078 RESID 447 (A): CB 19.090 19.090 18.212 0.878 RESID 447 (A): H 7.310 7.310 7.354 -0.044 RESID 448 (I): N 121.060 121.060 121.332 -0.272 RESID 448 (I): HA 4.240 4.240 4.174 0.066 RESID 448 (I): CA 58.960 58.960 59.113 -0.153 RESID 448 (I): CB 38.010 38.010 39.003 -0.993 RESID 448 (I): H 7.300 7.300 7.379 -0.079 RESID 449 (P): C 176.990 176.990 175.987 1.003 RESID 449 (P): CA 63.100 63.100 62.229 0.871 RESID 449 (P): CB 31.940 31.940 30.288 1.652 RESID 450 (R): N 121.790 121.790 118.558 3.232 RESID 450 (R): HA 4.360 4.360 4.025 0.335 RESID 450 (R): C 176.560 176.560 174.959 1.601 RESID 450 (R): CA 56.220 56.220 56.976 -0.756 RESID 450 (R): CB 30.860 30.860 29.475 1.385 RESID 450 (R): H 8.400 8.400 8.241 0.159 RESID 451 (S): N 116.620 116.620 117.749 -1.129 RESID 451 (S): HA 4.570 4.570 4.556 0.014 RESID 451 (S): C 174.470 174.470 174.506 -0.036 RESID 451 (S): CA 58.490 58.490 57.804 0.686 RESID 451 (S): CB 63.810 63.810 64.433 -0.623 RESID 451 (S): H 8.330 8.330 8.099 0.231 RESID 452 (E): N 123.060 123.060 124.316 -1.256 RESID 452 (E): HA 4.400 4.400 4.371 0.029 RESID 452 (E): C 175.560 175.560 176.841 -1.281 RESID 452 (E): CA 56.590 56.590 56.904 -0.314 RESID 452 (E): CB 30.340 30.340 29.681 0.659 RESID 452 (E): H 8.390 8.390 8.697 -0.307 N HA C CA CB H RESID 366 (L): 2.767 -0.149 0.748 1.575 -1.751 0.813 RESID 367 (D): -1.591 -0.230 -0.016 0.457 -1.858 0.057 RESID 368 (M): 3.681 -0.147 -0.179 -0.977 -1.802 0.001 RESID 369 (N): 0.869 -0.217 1.739 0.712 -0.283 0.151 RESID 370 (A): -2.793 -0.239 0.554 1.400 1.009 -0.116 RESID 371 (K): -4.969 -0.332 1.561 0.757 -0.033 -0.464 RESID 372 (R): 1.528 -0.183 1.005 0.024 0.151 -0.548 RESID 373 (Q): 1.318 0.012 0.287 -0.402 0.061 0.565 RESID 374 (L): -0.705 0.009 -0.791 0.026 0.459 -0.513 RESID 375 (Y): -1.001 -0.517 0.279 1.974 0.283 -0.099 RESID 376 (S): 0.759 0.210 -0.169 0.538 -0.355 0.446 RESID 377 (L): -1.069 0.158 0.909 -1.391 -1.017 -0.682 RESID 378 (I): -7.797 0.022 -0.156 -0.003 3.559 -0.702 RESID 379 (G): 0.311 ----- 1.407 1.641 ----- 1.126 RESID 380 (Y): -7.444 0.143 ----- -0.491 -2.371 -0.775 RESID 381 (A): ----- ----- 0.864 2.659 -0.790 ----- RESID 382 (S): -2.338 ----- -0.751 0.418 -0.432 0.383 RESID 383 (L): 1.536 -0.614 0.458 2.130 0.274 -1.049 RESID 384 (R): -8.508 -0.369 -1.061 0.659 -0.496 -0.481 RESID 385 (L): 2.693 0.252 1.201 1.333 1.093 0.294 RESID 386 (H): 8.918 0.469 -2.119 1.744 -2.193 1.254 RESID 387 (Y): -1.829 0.259 0.780 0.406 -0.037 0.247 RESID 388 (V): 0.207 -0.220 0.263 1.045 0.601 0.783 RESID 389 (T): 1.310 -0.503 -0.508 0.920 -0.649 0.583 RESID 390 (V): 2.569 -0.049 -0.166 -0.525 0.048 0.050 RESID 391 (K): 2.375 -0.123 0.144 0.991 -0.387 0.276 RESID 392 (K): 8.185 -0.213 ----- 1.129 -0.001 0.416 RESID 393 (P): ----- ----- 0.724 -0.469 0.847 ----- RESID 394 (T): -2.298 0.198 0.576 -0.253 1.273 0.428 RESID 395 (A): -3.477 0.605 0.539 0.238 0.801 -0.063 RESID 396 (V): -4.086 0.107 1.866 -1.755 0.909 -0.423 RESID 397 (D): -0.436 -0.060 ----- -0.218 -1.485 -0.546 RESID 398 (P): ----- ----- -0.489 0.543 1.023 ----- RESID 399 (N): 0.808 -0.260 0.004 1.818 -1.551 -0.241 RESID 400 (S): 0.740 -0.163 0.094 -0.326 0.335 0.074 RESID 401 (I): -2.561 0.624 0.867 0.528 -0.859 -0.539 RESID 402 (V): 4.557 -0.291 -0.058 -0.427 -0.645 0.480 RESID 403 (E): 0.101 -0.071 -0.886 -0.857 1.278 0.478 RESID 404 (C): -2.442 -0.640 -1.500 -1.480 -0.151 0.025 RESID 405 (R): 3.209 0.430 -0.633 0.175 3.717 0.249 RESID 406 (V): -3.500 0.165 2.157 -0.244 -1.575 -0.068 RESID 407 (G): -1.798 ----- -0.234 0.191 ----- -0.352 RESID 408 (D): -2.727 0.012 -0.332 0.316 -0.710 -0.037 RESID 409 (G): -0.584 ----- -0.007 -1.239 ----- -0.463 RESID 410 (T): 3.541 -0.526 -0.588 4.897 -2.286 0.703 RESID 411 (V): 1.997 -0.023 0.226 -0.179 0.770 -0.134 RESID 412 (L): 2.505 -0.440 0.634 -0.029 0.995 0.782 RESID 413 (G): -1.619 ----- -2.161 0.989 ----- -0.643 RESID 414 (T): 3.761 0.281 -0.436 0.599 -1.816 0.588 RESID 415 (G): 4.019 ----- -0.753 -1.292 ----- 0.676 RESID 416 (V): -1.050 0.477 0.608 -0.972 -0.596 -0.270 RESID 417 (G): -2.094 ----- -0.495 0.639 ----- 0.196 RESID 418 (R): -0.638 0.462 -0.501 -0.381 -0.464 0.181 RESID 419 (N): -4.067 -0.196 -0.584 0.027 -0.664 -0.360 RESID 420 (I): -2.366 -0.161 0.657 0.097 0.451 -0.247 RESID 421 (K): 2.527 -0.282 1.191 0.553 -0.037 0.037 RESID 422 (I): 0.136 -0.024 -2.504 0.350 1.566 0.394 RESID 423 (A): -0.386 -0.577 -0.195 0.467 -0.094 -0.012 RESID 424 (G): -3.797 ----- -1.045 0.410 ----- 0.415 RESID 425 (I): -0.480 0.026 0.583 -0.320 -0.209 -1.157 RESID 426 (R): -1.168 0.250 -0.352 -0.208 -0.665 0.305 RESID 427 (A): 2.453 -0.677 -0.068 1.130 -0.187 -0.040 RESID 428 (A): -1.552 0.157 -0.611 -0.406 -0.357 -0.766 RESID 429 (E): -0.458 -0.164 1.054 -0.091 0.326 0.501 RESID 430 (N): -1.475 0.140 0.917 -0.153 0.217 0.002 RESID 431 (A): 3.956 -0.289 -1.693 0.894 0.782 -0.336 RESID 432 (L): -5.358 -0.131 -0.426 -0.484 0.123 -0.042 RESID 433 (R): -0.177 0.087 0.085 1.071 1.573 -1.116 RESID 434 (D): -1.494 0.069 -0.980 -2.068 -1.028 0.050 RESID 435 (K): -4.409 -0.078 0.505 -0.508 -0.272 -0.434 RESID 436 (K): -1.237 0.178 0.487 -0.187 0.986 -0.392 RESID 437 (M): 6.223 0.250 0.176 0.395 0.676 -0.232 RESID 438 (L): -3.577 0.051 0.763 -1.617 0.580 0.132 RESID 439 (D): 0.858 -0.067 -0.709 0.315 0.605 -0.508 RESID 440 (F): -2.066 -0.095 1.437 0.359 -0.626 -0.097 RESID 441 (Y): -1.222 -0.002 0.302 2.943 0.838 -0.535 RESID 442 (A): 3.435 0.975 1.994 0.589 0.068 -0.021 RESID 443 (K): 1.374 0.154 -0.181 0.083 0.624 0.181 RESID 444 (Q): 1.508 0.133 1.083 0.068 0.473 -0.388 RESID 445 (R): 1.169 0.110 -0.729 1.455 0.529 0.409 RESID 446 (A): 0.043 -0.124 -2.497 -0.040 -0.068 -0.011 RESID 447 (A): -1.076 -0.182 -0.090 1.078 0.878 -0.044 RESID 448 (I): -0.272 0.066 ----- -0.153 -0.993 -0.079 RESID 449 (P): ----- ----- 1.003 0.871 1.652 ----- RESID 450 (R): 3.232 0.335 1.601 -0.756 1.385 0.159 RESID 451 (S): -1.129 0.014 -0.036 0.686 -0.623 0.231 RESID 452 (E): -1.256 0.029 -1.281 -0.314 0.659 -0.307 DATA CS_STAT_INFO N RMS: 3.122 ppm Count: 83 Average Difference: 0.207 +/- 3.134 ppm DATA CS_STAT_INFO HA RMS: 0.361 ppm Count: 89 Average Difference: 0.036 +/- 0.361 ppm DATA CS_STAT_INFO C RMS: 0.978 ppm Count: 84 Average Difference: -0.079 +/- 0.981 ppm DATA CS_STAT_INFO CA RMS: 1.093 ppm Count: 88 Average Difference: -0.303 +/- 1.056 ppm DATA CS_STAT_INFO CB RMS: 1.100 ppm Count: 81 Average Difference: -0.024 +/- 1.107 ppm DATA CS_STAT_INFO HN RMS: 0.482 ppm Count: 83 Average Difference: 0.015 +/- 0.484 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 365 (S): C 174.340 174.340 173.517 0.823 RESID 365 (S): CA 58.460 58.460 58.885 -0.425 RESID 365 (S): CB 63.780 63.780 63.914 -0.134 RESID 366 (L): N 124.110 124.110 120.651 3.459 RESID 366 (L): HA 4.430 4.430 4.592 -0.162 RESID 366 (L): C 176.490 176.490 176.621 -0.131 RESID 366 (L): CA 55.810 55.810 54.449 1.361 RESID 366 (L): CB 43.060 43.060 44.294 -1.234 RESID 366 (L): H 8.320 8.320 7.431 0.889 RESID 367 (D): N 122.580 122.580 122.109 0.471 RESID 367 (D): HA 4.710 4.710 4.946 -0.236 RESID 367 (D): C 176.160 176.160 176.245 -0.085 RESID 367 (D): CA 53.960 53.960 53.151 0.809 RESID 367 (D): CB 40.420 40.420 42.739 -2.319 RESID 367 (D): H 8.440 8.440 8.191 0.249 RESID 368 (M): N 121.430 121.430 117.087 4.343 RESID 368 (M): HA 4.420 4.420 4.484 -0.064 RESID 368 (M): C 176.420 176.420 176.509 -0.089 RESID 368 (M): CA 55.440 55.440 56.358 -0.918 RESID 368 (M): CB 31.950 31.950 33.263 -1.313 RESID 368 (M): H 8.260 8.260 8.194 0.066 RESID 369 (N): N 118.940 118.940 119.575 -0.635 RESID 369 (N): HA 4.710 4.710 4.998 -0.288 RESID 369 (N): C 176.220 176.220 174.327 1.893 RESID 369 (N): CA 52.850 52.850 52.576 0.274 RESID 369 (N): CB 39.300 39.300 38.583 0.717 RESID 369 (N): H 8.250 8.250 8.303 -0.053 RESID 370 (A): N 122.770 122.770 126.543 -3.773 RESID 370 (A): HA 3.970 3.970 4.142 -0.172 RESID 370 (A): C 179.140 179.140 178.154 0.986 RESID 370 (A): CA 56.390 56.390 54.649 1.741 RESID 370 (A): CB 20.180 20.180 19.220 0.960 RESID 370 (A): H 8.310 8.310 8.465 -0.155 RESID 371 (K): N 114.270 114.270 119.644 -5.374 RESID 371 (K): HA 3.870 3.870 4.158 -0.288 RESID 371 (K): C 180.460 180.460 178.741 1.719 RESID 371 (K): CA 60.260 60.260 58.795 1.465 RESID 371 (K): CB 32.080 32.080 31.273 0.808 RESID 371 (K): H 7.920 7.920 8.541 -0.621 RESID 372 (R): N 121.090 121.090 120.518 0.572 RESID 372 (R): HA 4.090 4.090 4.269 -0.179 RESID 372 (R): C 179.210 179.210 178.156 1.054 RESID 372 (R): CA 59.110 59.110 58.552 0.558 RESID 372 (R): CB 29.810 29.810 29.658 0.152 RESID 372 (R): H 7.630 7.630 7.974 -0.344 RESID 373 (Q): N 121.420 121.420 120.235 1.185 RESID 373 (Q): HA 4.070 4.070 4.069 0.001 RESID 373 (Q): C 178.770 178.770 178.565 0.205 RESID 373 (Q): CA 58.850 58.850 59.097 -0.247 RESID 373 (Q): CB 28.470 28.470 28.528 -0.058 RESID 373 (Q): H 8.500 8.500 8.032 0.468 RESID 374 (L): N 119.830 119.830 120.777 -0.947 RESID 374 (L): HA 4.030 4.030 4.095 -0.065 RESID 374 (L): C 178.010 178.010 178.425 -0.415 RESID 374 (L): CA 58.720 58.720 58.030 0.690 RESID 374 (L): CB 42.000 42.000 41.401 0.599 RESID 374 (L): H 8.380 8.380 8.875 -0.495 RESID 375 (Y): N 118.100 118.100 119.877 -1.777 RESID 375 (Y): HA 3.550 3.550 4.073 -0.523 RESID 375 (Y): C 178.640 178.640 178.144 0.496 RESID 375 (Y): CA 62.430 62.430 60.437 1.993 RESID 375 (Y): CB 38.090 38.090 37.959 0.131 RESID 375 (Y): H 7.860 7.860 8.155 -0.295 RESID 376 (S): N 114.880 114.880 114.459 0.421 RESID 376 (S): HA 4.240 4.240 4.095 0.145 RESID 376 (S): C 175.730 175.730 175.889 -0.159 RESID 376 (S): CA 61.560 61.560 60.787 0.773 RESID 376 (S): CB 62.850 62.850 63.199 -0.349 RESID 376 (S): H 8.450 8.450 7.962 0.488 RESID 377 (L): N 120.780 120.780 120.559 0.221 RESID 377 (L): HA 4.310 4.310 3.964 0.346 RESID 377 (L): C 178.480 178.480 178.643 -0.163 RESID 377 (L): CA 57.290 57.290 58.176 -0.886 RESID 377 (L): CB 41.650 41.650 42.291 -0.641 RESID 377 (L): H 7.540 7.540 7.816 -0.276 RESID 378 (I): N 106.340 106.340 113.407 -7.067 RESID 378 (I): HA 4.550 4.550 4.048 0.502 RESID 378 (I): C 174.800 174.800 176.383 -1.583 RESID 378 (I): CA 60.650 60.650 61.656 -1.006 RESID 378 (I): CB 41.060 41.060 39.234 1.826 RESID 378 (I): H 7.430 7.430 8.034 -0.604 RESID 379 (G): N 108.400 108.400 108.238 0.162 RESID 379 (G): C 173.710 173.710 172.955 0.755 RESID 379 (G): CA 45.810 45.810 45.824 -0.014 RESID 379 (G): H 8.210 8.210 7.544 0.666 RESID 380 (Y): N 115.480 115.480 123.404 -7.924 RESID 380 (Y): HA 4.650 4.650 4.410 0.240 RESID 380 (Y): CA 56.490 56.490 56.916 -0.426 RESID 380 (Y): CB 38.090 38.090 41.035 -2.945 RESID 380 (Y): H 6.680 6.680 7.689 -1.009 RESID 381 (A): C 180.600 180.600 179.093 1.507 RESID 381 (A): CA 57.100 57.100 54.327 2.773 RESID 381 (A): CB 18.230 18.230 19.081 -0.851 RESID 382 (S): N 110.810 110.810 114.431 -3.621 RESID 382 (S): C 174.270 174.270 175.281 -1.011 RESID 382 (S): CA 60.100 60.100 60.123 -0.023 RESID 382 (S): CB 62.480 62.480 62.606 -0.126 RESID 382 (S): H 8.660 8.660 8.165 0.495 RESID 383 (L): N 124.270 124.270 122.293 1.977 RESID 383 (L): HA 3.780 3.780 4.511 -0.731 RESID 383 (L): C 176.420 176.420 175.844 0.576 RESID 383 (L): CA 55.810 55.810 53.394 2.416 RESID 383 (L): CB 41.350 41.350 41.605 -0.255 RESID 383 (L): H 6.850 6.850 7.876 -1.026 RESID 384 (R): N 113.910 113.910 121.885 -7.975 RESID 384 (R): HA 3.800 3.800 4.057 -0.257 RESID 384 (R): C 174.870 174.870 175.642 -0.772 RESID 384 (R): CA 56.520 56.520 56.529 -0.009 RESID 384 (R): CB 27.490 27.490 27.974 -0.484 RESID 384 (R): H 7.520 7.520 7.414 0.106 RESID 385 (L): N 124.270 124.270 121.177 3.093 RESID 385 (L): HA 4.730 4.730 4.930 -0.200 RESID 385 (L): C 177.320 177.320 176.605 0.715 RESID 385 (L): CA 55.810 55.810 53.570 2.240 RESID 385 (L): CB 42.830 42.830 42.791 0.039 RESID 385 (L): H 8.450 8.450 8.065 0.385 RESID 386 (H): N 125.850 125.850 119.155 6.695 RESID 386 (H): HA 4.860 4.860 4.375 0.485 RESID 386 (H): C 170.390 170.390 172.440 -2.050 RESID 386 (H): CA 55.440 55.440 54.688 0.752 RESID 386 (H): CB 30.370 30.370 33.728 -3.358 RESID 386 (H): H 9.500 9.500 8.631 0.869 RESID 387 (Y): N 118.860 118.860 118.835 0.025 RESID 387 (Y): HA 5.080 5.080 4.981 0.099 RESID 387 (Y): C 176.120 176.120 174.563 1.557 RESID 387 (Y): CA 57.240 57.240 56.106 1.134 RESID 387 (Y): CB 39.280 39.280 39.572 -0.292 RESID 387 (Y): H 8.590 8.590 7.343 1.247 RESID 388 (V): N 124.730 124.730 125.192 -0.462 RESID 388 (V): HA 4.320 4.320 4.562 -0.242 RESID 388 (V): C 175.100 175.100 174.531 0.569 RESID 388 (V): CA 61.030 61.030 59.437 1.593 RESID 388 (V): CB 35.730 35.730 34.884 0.846 RESID 388 (V): H 9.240 9.240 9.130 0.110 RESID 389 (T): N 126.440 126.440 125.408 1.032 RESID 389 (T): HA 4.320 4.320 4.742 -0.422 RESID 389 (T): C 174.200 174.200 174.614 -0.414 RESID 389 (T): CA 62.910 62.910 61.913 0.997 RESID 389 (T): CB 67.860 67.860 68.874 -1.014 RESID 389 (T): H 9.170 9.170 8.654 0.516 RESID 390 (V): N 127.280 127.280 125.467 1.813 RESID 390 (V): HA 4.150 4.150 4.230 -0.080 RESID 390 (V): C 175.790 175.790 175.593 0.197 RESID 390 (V): CA 62.600 62.600 63.348 -0.748 RESID 390 (V): CB 32.330 32.330 32.697 -0.367 RESID 390 (V): H 8.640 8.640 9.119 -0.479 RESID 391 (K): N 121.760 121.760 119.218 2.542 RESID 391 (K): HA 4.540 4.540 4.676 -0.136 RESID 391 (K): C 174.530 174.530 174.263 0.267 RESID 391 (K): CA 56.500 56.500 55.571 0.929 RESID 391 (K): CB 35.730 35.730 36.072 -0.342 RESID 391 (K): H 7.790 7.790 7.678 0.112 RESID 392 (K): N 127.760 127.760 119.290 8.470 RESID 392 (K): HA 4.540 4.540 4.639 -0.099 RESID 392 (K): CA 54.330 54.330 52.955 1.375 RESID 392 (K): CB 32.270 32.270 32.715 -0.445 RESID 392 (K): H 8.670 8.670 8.265 0.405 RESID 393 (P): C 176.520 176.520 176.078 0.442 RESID 393 (P): CA 63.300 63.300 63.250 0.050 RESID 393 (P): CB 32.440 32.440 31.607 0.833 RESID 394 (T): N 113.260 113.260 114.962 -1.702 RESID 394 (T): HA 4.660 4.660 4.416 0.244 RESID 394 (T): C 175.030 175.030 174.247 0.783 RESID 394 (T): CA 59.520 59.520 60.293 -0.773 RESID 394 (T): CB 72.590 72.590 71.417 1.173 RESID 394 (T): H 8.280 8.280 8.166 0.114 RESID 395 (A): N 121.360 121.360 127.462 -6.102 RESID 395 (A): HA 4.700 4.700 4.117 0.583 RESID 395 (A): C 179.470 179.470 178.005 1.465 RESID 395 (A): CA 54.780 54.780 54.710 0.070 RESID 395 (A): CB 18.550 18.550 18.286 0.264 RESID 395 (A): H 8.580 8.580 8.846 -0.266 RESID 396 (V): N 109.710 109.710 114.080 -4.370 RESID 396 (V): HA 4.080 4.080 4.112 -0.032 RESID 396 (V): C 177.520 177.520 176.021 1.499 RESID 396 (V): CA 62.400 62.400 64.036 -1.636 RESID 396 (V): CB 32.450 32.450 32.585 -0.135 RESID 396 (V): H 7.310 7.310 7.696 -0.386 RESID 397 (D): N 119.200 119.200 119.604 -0.404 RESID 397 (D): HA 5.000 5.000 5.022 -0.022 RESID 397 (D): CA 52.100 52.100 52.068 0.032 RESID 397 (D): CB 41.540 41.540 42.689 -1.149 RESID 397 (D): H 7.260 7.260 8.138 -0.878 RESID 398 (P): C 175.030 175.030 175.260 -0.230 RESID 398 (P): CA 63.300 63.300 62.633 0.667 RESID 398 (P): CB 31.360 31.360 30.357 1.003 RESID 399 (N): N 118.240 118.240 117.928 0.312 RESID 399 (N): HA 4.650 4.650 5.104 -0.454 RESID 399 (N): C 174.140 174.140 174.429 -0.289 RESID 399 (N): CA 54.110 54.110 51.640 2.470 RESID 399 (N): CB 40.760 40.760 42.374 -1.614 RESID 399 (N): H 7.990 7.990 7.829 0.161 RESID 400 (S): N 115.380 115.380 116.523 -1.143 RESID 400 (S): HA 4.700 4.700 4.921 -0.221 RESID 400 (S): C 172.780 172.780 172.750 0.030 RESID 400 (S): CA 56.480 56.480 56.915 -0.435 RESID 400 (S): CB 65.720 65.720 65.796 -0.076 RESID 400 (S): H 8.710 8.710 8.956 -0.246 RESID 401 (I): N 120.820 120.820 121.758 -0.938 RESID 401 (I): HA 5.110 5.110 4.494 0.616 RESID 401 (I): C 175.590 175.590 174.233 1.357 RESID 401 (I): CA 60.770 60.770 61.035 -0.265 RESID 401 (I): CB 40.680 40.680 41.895 -1.214 RESID 401 (I): H 8.220 8.220 9.099 -0.879 RESID 402 (V): N 128.350 128.350 125.994 2.356 RESID 402 (V): HA 4.980 4.980 5.184 -0.204 RESID 402 (V): C 174.340 174.340 174.216 0.124 RESID 402 (V): CA 59.960 59.960 60.330 -0.370 RESID 402 (V): CB 36.210 36.210 36.788 -0.578 RESID 402 (V): H 9.060 9.060 9.078 -0.018 RESID 403 (E): N 123.280 123.280 122.567 0.713 RESID 403 (E): HA 4.980 4.980 5.041 -0.061 RESID 403 (E): C 174.830 174.830 175.551 -0.721 RESID 403 (E): CA 53.820 53.820 54.261 -0.442 RESID 403 (E): CB 33.200 33.200 33.019 0.181 RESID 403 (E): H 9.110 9.110 9.322 -0.212 RESID 404 (C): N 123.780 123.780 124.516 -0.736 RESID 404 (C): HA 4.080 4.080 5.268 -1.188 RESID 404 (C): C 173.370 173.370 174.722 -1.352 RESID 404 (C): CA 57.970 57.970 58.772 -0.801 RESID 404 (C): CB 26.890 26.890 27.514 -0.624 RESID 404 (C): H 8.900 8.900 9.045 -0.145 RESID 405 (R): N 128.100 128.100 124.814 3.286 RESID 405 (R): HA 5.400 5.400 4.913 0.487 RESID 405 (R): C 174.830 174.830 175.304 -0.474 RESID 405 (R): CA 54.360 54.360 54.865 -0.505 RESID 405 (R): CB 35.440 35.440 31.854 3.586 RESID 405 (R): H 8.840 8.840 8.554 0.286 RESID 406 (V): N 109.230 109.230 112.481 -3.251 RESID 406 (V): HA 4.770 4.770 4.651 0.119 RESID 406 (V): C 179.040 179.040 177.241 1.799 RESID 406 (V): CA 59.890 59.890 60.070 -0.180 RESID 406 (V): CB 33.380 33.380 34.899 -1.519 RESID 406 (V): H 7.680 7.680 7.622 0.058 RESID 407 (G): N 108.330 108.330 110.437 -2.107 RESID 407 (G): C 174.570 174.570 174.914 -0.344 RESID 407 (G): CA 48.020 48.020 47.934 0.086 RESID 407 (G): H 8.440 8.440 8.237 0.203 RESID 408 (D): N 118.580 118.580 121.379 -2.799 RESID 408 (D): HA 4.570 4.570 4.662 -0.092 RESID 408 (D): C 176.990 176.990 177.575 -0.585 RESID 408 (D): CA 54.140 54.140 53.248 0.892 RESID 408 (D): CB 39.680 39.680 40.595 -0.915 RESID 408 (D): H 7.920 7.920 7.769 0.151 RESID 409 (G): N 108.240 108.240 107.424 0.816 RESID 409 (G): C 174.070 174.070 174.283 -0.213 RESID 409 (G): CA 44.930 44.930 45.938 -1.008 RESID 409 (G): H 8.370 8.370 8.556 -0.186 RESID 410 (T): N 119.570 119.570 115.637 3.933 RESID 410 (T): HA 3.990 3.990 4.433 -0.443 RESID 410 (T): C 173.110 173.110 173.813 -0.703 RESID 410 (T): CA 65.630 65.630 60.755 4.875 RESID 410 (T): CB 68.420 68.420 70.578 -2.158 RESID 410 (T): H 8.090 8.090 7.439 0.651 RESID 411 (V): N 127.040 127.040 125.590 1.450 RESID 411 (V): HA 4.020 4.020 4.133 -0.113 RESID 411 (V): C 176.390 176.390 176.511 -0.121 RESID 411 (V): CA 62.690 62.690 62.263 0.427 RESID 411 (V): CB 32.230 32.230 30.777 1.453 RESID 411 (V): H 8.460 8.460 8.591 -0.131 RESID 412 (L): N 128.380 128.380 124.869 3.511 RESID 412 (L): HA 4.350 4.350 4.656 -0.306 RESID 412 (L): C 177.350 177.350 176.363 0.987 RESID 412 (L): CA 55.620 55.620 55.861 -0.241 RESID 412 (L): CB 43.140 43.140 42.124 1.016 RESID 412 (L): H 9.260 9.260 8.695 0.565 RESID 413 (G): N 102.380 102.380 103.930 -1.550 RESID 413 (G): C 170.790 170.790 172.887 -2.097 RESID 413 (G): CA 45.240 45.240 44.514 0.726 RESID 413 (G): H 7.250 7.250 7.872 -0.622 RESID 414 (T): N 118.690 118.690 115.952 2.738 RESID 414 (T): HA 5.080 5.080 4.934 0.146 RESID 414 (T): C 173.080 173.080 172.814 0.266 RESID 414 (T): CA 62.770 62.770 62.211 0.559 RESID 414 (T): CB 70.650 70.650 72.049 -1.399 RESID 414 (T): H 8.610 8.610 8.268 0.342 RESID 415 (G): N 115.550 115.550 112.041 3.509 RESID 415 (G): C 170.690 170.690 171.466 -0.776 RESID 415 (G): CA 44.020 44.020 44.765 -0.745 RESID 415 (G): H 9.510 9.510 9.226 0.284 RESID 416 (V): N 119.950 119.950 122.042 -2.092 RESID 416 (V): HA 5.310 5.310 4.720 0.590 RESID 416 (V): C 176.260 176.260 175.815 0.445 RESID 416 (V): CA 59.760 59.760 60.997 -1.237 RESID 416 (V): CB 34.900 34.900 34.054 0.846 RESID 416 (V): H 8.000 8.000 8.382 -0.382 RESID 417 (G): N 109.190 109.190 114.371 -5.181 RESID 417 (G): C 172.910 172.910 173.319 -0.409 RESID 417 (G): CA 45.540 45.540 44.726 0.814 RESID 417 (G): H 8.340 8.340 7.873 0.467 RESID 418 (R): N 118.580 118.580 118.933 -0.353 RESID 418 (R): HA 4.370 4.370 4.129 0.241 RESID 418 (R): C 175.000 175.000 175.728 -0.728 RESID 418 (R): CA 57.990 57.990 57.793 0.197 RESID 418 (R): CB 30.010 30.010 31.141 -1.131 RESID 418 (R): H 8.800 8.800 8.513 0.287 RESID 419 (N): N 110.790 110.790 115.919 -5.129 RESID 419 (N): HA 4.660 4.660 4.879 -0.219 RESID 419 (N): C 174.770 174.770 175.375 -0.605 RESID 419 (N): CA 51.780 51.780 51.345 0.435 RESID 419 (N): CB 40.890 40.890 41.442 -0.552 RESID 419 (N): H 7.320 7.320 7.772 -0.452 RESID 420 (I): N 118.080 118.080 120.207 -2.127 RESID 420 (I): HA 3.680 3.680 3.726 -0.046 RESID 420 (I): C 178.110 178.110 177.331 0.779 RESID 420 (I): CA 64.520 64.520 65.209 -0.689 RESID 420 (I): CB 38.370 38.370 38.060 0.310 RESID 420 (I): H 8.400 8.400 8.594 -0.194 RESID 421 (K): N 124.600 124.600 119.650 4.950 RESID 421 (K): HA 3.960 3.960 4.007 -0.047 RESID 421 (K): C 179.240 179.240 177.985 1.255 RESID 421 (K): CA 59.780 59.780 58.871 0.909 RESID 421 (K): CB 31.530 31.530 31.443 0.087 RESID 421 (K): H 8.090 8.090 8.155 -0.065 RESID 422 (I): N 119.330 119.330 119.913 -0.583 RESID 422 (I): HA 3.730 3.730 3.761 -0.031 RESID 422 (I): C 175.560 175.560 178.134 -2.574 RESID 422 (I): CA 63.350 63.350 62.743 0.606 RESID 422 (I): CB 38.010 38.010 36.193 1.817 RESID 422 (I): H 8.470 8.470 8.084 0.386 RESID 423 (A): N 121.950 121.950 122.771 -0.821 RESID 423 (A): HA 3.600 3.600 4.056 -0.456 RESID 423 (A): C 179.340 179.340 179.439 -0.099 RESID 423 (A): CA 55.940 55.940 55.422 0.518 RESID 423 (A): CB 18.210 18.210 18.327 -0.117 RESID 423 (A): H 8.030 8.030 8.693 -0.663 RESID 424 (G): N 104.130 104.130 108.032 -3.902 RESID 424 (G): C 175.060 175.060 176.066 -1.006 RESID 424 (G): CA 47.320 47.320 46.978 0.342 RESID 424 (G): H 8.000 8.000 7.986 0.014 RESID 425 (I): N 122.450 122.450 123.139 -0.689 RESID 425 (I): HA 3.520 3.520 3.495 0.025 RESID 425 (I): C 178.340 178.340 177.654 0.686 RESID 425 (I): CA 65.450 65.450 65.779 -0.329 RESID 425 (I): CB 37.460 37.460 37.608 -0.148 RESID 425 (I): H 7.600 7.600 8.771 -1.171 RESID 426 (R): N 118.170 118.170 120.242 -2.072 RESID 426 (R): HA 4.100 4.100 3.891 0.209 RESID 426 (R): C 178.540 178.540 178.959 -0.419 RESID 426 (R): CA 59.480 59.480 59.280 0.200 RESID 426 (R): CB 29.490 29.490 29.912 -0.422 RESID 426 (R): H 8.300 8.300 8.145 0.155 RESID 427 (A): N 124.330 124.330 121.051 3.279 RESID 427 (A): HA 3.720 3.720 4.247 -0.527 RESID 427 (A): C 179.140 179.140 179.192 -0.052 RESID 427 (A): CA 55.920 55.920 54.830 1.091 RESID 427 (A): CB 18.220 18.220 18.503 -0.283 RESID 427 (A): H 8.240 8.240 8.351 -0.111 RESID 428 (A): N 120.240 120.240 122.227 -1.987 RESID 428 (A): HA 4.130 4.130 4.068 0.062 RESID 428 (A): C 179.370 179.370 179.916 -0.546 RESID 428 (A): CA 55.020 55.020 55.250 -0.230 RESID 428 (A): CB 17.630 17.630 18.120 -0.490 RESID 428 (A): H 7.720 7.720 8.633 -0.913 RESID 429 (E): N 117.580 117.580 117.475 0.105 RESID 429 (E): HA 3.800 3.800 4.004 -0.204 RESID 429 (E): C 179.570 179.570 178.609 0.961 RESID 429 (E): CA 59.790 59.790 59.711 0.079 RESID 429 (E): CB 29.950 29.950 29.603 0.347 RESID 429 (E): H 8.730 8.730 8.706 0.024 RESID 430 (N): N 117.240 117.240 119.063 -1.823 RESID 430 (N): HA 4.530 4.530 4.439 0.091 RESID 430 (N): C 178.710 178.710 177.611 1.099 RESID 430 (N): CA 56.220 56.220 56.423 -0.203 RESID 430 (N): CB 38.690 38.690 38.371 0.319 RESID 430 (N): H 8.260 8.260 8.032 0.228 RESID 431 (A): N 126.170 126.170 122.205 3.965 RESID 431 (A): HA 4.200 4.200 4.208 -0.008 RESID 431 (A): C 178.970 178.970 180.375 -1.405 RESID 431 (A): CA 55.360 55.360 54.649 0.711 RESID 431 (A): CB 19.410 19.410 18.615 0.795 RESID 431 (A): H 8.160 8.160 8.425 -0.265 RESID 432 (L): N 114.310 114.310 120.502 -6.192 RESID 432 (L): HA 3.960 3.960 3.927 0.033 RESID 432 (L): C 177.480 177.480 178.596 -1.116 RESID 432 (L): CA 56.770 56.770 58.128 -1.358 RESID 432 (L): CB 42.260 42.260 42.087 0.173 RESID 432 (L): H 7.980 7.980 8.237 -0.257 RESID 433 (R): N 115.000 115.000 115.390 -0.390 RESID 433 (R): HA 4.190 4.190 4.071 0.119 RESID 433 (R): C 176.650 176.650 176.564 0.086 RESID 433 (R): CA 56.970 56.970 58.099 -1.129 RESID 433 (R): CB 30.880 30.880 30.204 0.675 RESID 433 (R): H 7.250 7.250 8.360 -1.110 RESID 434 (D): N 120.660 120.660 120.514 0.146 RESID 434 (D): HA 4.790 4.790 4.842 -0.052 RESID 434 (D): C 175.060 175.060 175.554 -0.494 RESID 434 (D): CA 52.350 52.350 53.901 -1.551 RESID 434 (D): CB 39.590 39.590 41.853 -2.263 RESID 434 (D): H 7.700 7.700 7.812 -0.112 RESID 435 (K): N 122.980 122.980 127.067 -4.087 RESID 435 (K): HA 3.890 3.890 4.015 -0.125 RESID 435 (K): C 178.510 178.510 178.140 0.370 RESID 435 (K): CA 59.480 59.480 59.812 -0.332 RESID 435 (K): CB 32.430 32.430 32.785 -0.355 RESID 435 (K): H 7.840 7.840 8.536 -0.696 RESID 436 (K): N 118.400 118.400 119.250 -0.850 RESID 436 (K): HA 4.140 4.140 3.960 0.180 RESID 436 (K): C 179.540 179.540 179.144 0.396 RESID 436 (K): CA 59.230 59.230 59.650 -0.420 RESID 436 (K): CB 32.180 32.180 31.729 0.452 RESID 436 (K): H 8.180 8.180 8.526 -0.346 RESID 437 (M): N 121.870 121.870 115.511 6.359 RESID 437 (M): HA 4.280 4.280 4.131 0.149 RESID 437 (M): C 178.410 178.410 178.339 0.071 RESID 437 (M): CA 58.080 58.080 58.433 -0.353 RESID 437 (M): CB 31.590 31.590 31.855 -0.265 RESID 437 (M): H 7.560 7.560 7.622 -0.062 RESID 438 (L): N 119.120 119.120 122.172 -3.052 RESID 438 (L): HA 4.060 4.060 4.017 0.043 RESID 438 (L): C 179.670 179.670 178.765 0.905 RESID 438 (L): CA 58.220 58.220 59.477 -1.257 RESID 438 (L): CB 41.910 41.910 41.572 0.338 RESID 438 (L): H 8.230 8.230 7.728 0.502 RESID 439 (D): N 118.070 118.070 117.827 0.243 RESID 439 (D): HA 4.360 4.360 4.398 -0.038 RESID 439 (D): C 178.110 178.110 178.813 -0.703 RESID 439 (D): CA 57.430 57.430 57.584 -0.154 RESID 439 (D): CB 41.390 41.390 40.977 0.413 RESID 439 (D): H 8.170 8.170 8.514 -0.344 RESID 440 (F): N 119.700 119.700 121.764 -2.064 RESID 440 (F): HA 4.060 4.060 4.165 -0.105 RESID 440 (F): C 178.610 178.610 177.275 1.335 RESID 440 (F): CA 61.840 61.840 61.576 0.264 RESID 440 (F): CB 38.680 38.680 39.139 -0.459 RESID 440 (F): H 7.710 7.710 7.779 -0.069 RESID 441 (Y): N 117.670 117.670 119.544 -1.874 RESID 441 (Y): HA 4.080 4.080 4.349 -0.269 RESID 441 (Y): C 178.510 178.510 178.529 -0.019 RESID 441 (Y): CA 63.310 63.310 60.903 2.407 RESID 441 (Y): CB 38.200 38.200 37.608 0.592 RESID 441 (Y): H 8.290 8.290 8.945 -0.655 RESID 442 (A): N 124.830 124.830 121.192 3.638 RESID 442 (A): HA 4.180 4.180 4.111 0.069 RESID 442 (A): C 181.130 181.130 179.383 1.747 RESID 442 (A): CA 55.930 55.930 55.757 0.173 RESID 442 (A): CB 18.220 18.220 18.115 0.105 RESID 442 (A): H 9.030 9.030 9.002 0.028 RESID 443 (K): N 119.030 119.030 118.376 0.654 RESID 443 (K): HA 3.960 3.960 3.872 0.088 RESID 443 (K): C 179.040 179.040 179.229 -0.189 RESID 443 (K): CA 59.040 59.040 59.191 -0.151 RESID 443 (K): CB 32.370 32.370 31.937 0.433 RESID 443 (K): H 7.830 7.830 7.728 0.102 RESID 444 (Q): N 119.520 119.520 118.609 0.911 RESID 444 (Q): HA 3.970 3.970 3.889 0.081 RESID 444 (Q): C 178.210 178.210 177.388 0.822 RESID 444 (Q): CA 58.470 58.470 58.806 -0.336 RESID 444 (Q): CB 28.910 28.910 28.631 0.279 RESID 444 (Q): H 7.520 7.520 7.891 -0.371 RESID 445 (R): N 119.400 119.400 118.819 0.581 RESID 445 (R): HA 3.990 3.990 3.824 0.166 RESID 445 (R): C 177.580 177.580 178.500 -0.920 RESID 445 (R): CA 59.490 59.490 58.252 1.238 RESID 445 (R): CB 29.770 29.770 29.226 0.544 RESID 445 (R): H 8.090 8.090 8.130 -0.040 RESID 446 (A): N 119.780 119.780 120.854 -1.074 RESID 446 (A): HA 4.100 4.100 4.204 -0.104 RESID 446 (A): C 175.460 175.460 178.480 -3.020 RESID 446 (A): CA 53.520 53.520 53.922 -0.402 RESID 446 (A): CB 18.500 18.500 18.624 -0.124 RESID 446 (A): H 7.510 7.510 7.728 -0.218 RESID 447 (A): N 119.620 119.620 120.074 -0.454 RESID 447 (A): HA 4.230 4.230 4.389 -0.159 RESID 447 (A): C 177.420 177.420 176.646 0.774 RESID 447 (A): CA 52.270 52.270 50.997 1.273 RESID 447 (A): CB 19.090 19.090 18.441 0.649 RESID 447 (A): H 7.310 7.310 7.509 -0.199 RESID 448 (I): N 121.060 121.060 120.625 0.435 RESID 448 (I): HA 4.240 4.240 3.836 0.404 RESID 448 (I): CA 58.960 58.960 59.827 -0.867 RESID 448 (I): CB 38.010 38.010 36.754 1.256 RESID 448 (I): H 7.300 7.300 7.231 0.069 RESID 449 (P): C 176.990 176.990 176.788 0.202 RESID 449 (P): CA 63.100 63.100 64.803 -1.703 RESID 449 (P): CB 31.940 31.940 32.070 -0.130 RESID 450 (R): N 121.790 121.790 114.511 7.279 RESID 450 (R): HA 4.360 4.360 4.259 0.101 RESID 450 (R): C 176.560 176.560 175.085 1.475 RESID 450 (R): CA 56.220 56.220 55.953 0.267 RESID 450 (R): CB 30.860 30.860 29.888 0.972 RESID 450 (R): H 8.400 8.400 7.569 0.831 RESID 451 (S): N 116.620 116.620 115.368 1.252 RESID 451 (S): HA 4.570 4.570 4.288 0.282 RESID 451 (S): C 174.470 174.470 173.212 1.258 RESID 451 (S): CA 58.490 58.490 59.758 -1.268 RESID 451 (S): CB 63.810 63.810 62.939 0.871 RESID 451 (S): H 8.330 8.330 8.434 -0.104 RESID 452 (E): N 123.060 123.060 122.130 0.930 RESID 452 (E): HA 4.400 4.400 4.404 -0.004 RESID 452 (E): C 175.560 175.560 175.546 0.014 RESID 452 (E): CA 56.590 56.590 56.804 -0.214 RESID 452 (E): CB 30.340 30.340 30.317 0.023 RESID 452 (E): H 8.390 8.390 8.541 -0.151 N HA C CA CB H RESID 366 (L): 3.459 -0.162 -0.131 1.361 -1.234 0.889 RESID 367 (D): 0.471 -0.236 -0.085 0.809 -2.319 0.249 RESID 368 (M): 4.343 -0.064 -0.089 -0.918 -1.313 0.066 RESID 369 (N): -0.635 -0.288 1.893 0.274 0.717 -0.053 RESID 370 (A): -3.773 -0.172 0.986 1.741 0.960 -0.155 RESID 371 (K): -5.374 -0.288 1.719 1.465 0.808 -0.621 RESID 372 (R): 0.572 -0.179 1.054 0.558 0.152 -0.344 RESID 373 (Q): 1.185 0.001 0.205 -0.247 -0.058 0.468 RESID 374 (L): -0.947 -0.065 -0.415 0.690 0.599 -0.495 RESID 375 (Y): -1.777 -0.523 0.496 1.993 0.131 -0.295 RESID 376 (S): 0.421 0.145 -0.159 0.773 -0.349 0.488 RESID 377 (L): 0.221 0.346 -0.163 -0.886 -0.641 -0.276 RESID 378 (I): -7.067 0.502 -1.583 -1.006 1.826 -0.604 RESID 379 (G): 0.162 ----- 0.755 -0.014 ----- 0.666 RESID 380 (Y): -7.924 0.240 ----- -0.426 -2.945 -1.009 RESID 381 (A): ----- ----- 1.507 2.773 -0.851 ----- RESID 382 (S): -3.621 ----- -1.011 -0.023 -0.126 0.495 RESID 383 (L): 1.977 -0.731 0.576 2.416 -0.255 -1.026 RESID 384 (R): -7.975 -0.257 -0.772 -0.009 -0.484 0.106 RESID 385 (L): 3.093 -0.200 0.715 2.240 0.039 0.385 RESID 386 (H): 6.695 0.485 -2.050 0.752 -3.358 0.869 RESID 387 (Y): 0.025 0.099 1.557 1.134 -0.292 1.247 RESID 388 (V): -0.462 -0.242 0.569 1.593 0.846 0.110 RESID 389 (T): 1.032 -0.422 -0.414 0.997 -1.014 0.516 RESID 390 (V): 1.813 -0.080 0.197 -0.748 -0.367 -0.479 RESID 391 (K): 2.542 -0.136 0.267 0.929 -0.342 0.112 RESID 392 (K): 8.470 -0.099 ----- 1.375 -0.445 0.405 RESID 393 (P): ----- ----- 0.442 0.050 0.833 ----- RESID 394 (T): -1.702 0.244 0.783 -0.773 1.173 0.114 RESID 395 (A): -6.102 0.583 1.465 0.070 0.264 -0.266 RESID 396 (V): -4.370 -0.032 1.499 -1.636 -0.135 -0.386 RESID 397 (D): -0.404 -0.022 ----- 0.032 -1.149 -0.878 RESID 398 (P): ----- ----- -0.230 0.667 1.003 ----- RESID 399 (N): 0.312 -0.454 -0.289 2.470 -1.614 0.161 RESID 400 (S): -1.143 -0.221 0.030 -0.435 -0.076 -0.246 RESID 401 (I): -0.938 0.616 1.357 -0.265 -1.214 -0.879 RESID 402 (V): 2.356 -0.204 0.124 -0.370 -0.578 -0.018 RESID 403 (E): 0.713 -0.061 -0.721 -0.442 0.181 -0.212 RESID 404 (C): -0.736 -1.188 -1.352 -0.801 -0.624 -0.145 RESID 405 (R): 3.286 0.487 -0.474 -0.505 3.586 0.286 RESID 406 (V): -3.251 0.119 1.799 -0.180 -1.519 0.058 RESID 407 (G): -2.107 ----- -0.344 0.086 ----- 0.203 RESID 408 (D): -2.799 -0.092 -0.585 0.892 -0.915 0.151 RESID 409 (G): 0.816 ----- -0.213 -1.008 ----- -0.186 RESID 410 (T): 3.933 -0.443 -0.703 4.875 -2.158 0.651 RESID 411 (V): 1.450 -0.113 -0.121 0.427 1.453 -0.131 RESID 412 (L): 3.511 -0.306 0.987 -0.241 1.016 0.565 RESID 413 (G): -1.550 ----- -2.097 0.726 ----- -0.622 RESID 414 (T): 2.738 0.146 0.266 0.559 -1.399 0.342 RESID 415 (G): 3.509 ----- -0.776 -0.745 ----- 0.284 RESID 416 (V): -2.092 0.590 0.445 -1.237 0.846 -0.382 RESID 417 (G): -5.181 ----- -0.409 0.814 ----- 0.467 RESID 418 (R): -0.353 0.241 -0.728 0.197 -1.131 0.287 RESID 419 (N): -5.129 -0.219 -0.605 0.435 -0.552 -0.452 RESID 420 (I): -2.127 -0.046 0.779 -0.689 0.310 -0.194 RESID 421 (K): 4.950 -0.047 1.255 0.909 0.087 -0.065 RESID 422 (I): -0.583 -0.031 -2.574 0.606 1.817 0.386 RESID 423 (A): -0.821 -0.456 -0.099 0.518 -0.117 -0.663 RESID 424 (G): -3.902 ----- -1.006 0.342 ----- 0.014 RESID 425 (I): -0.689 0.025 0.686 -0.329 -0.148 -1.171 RESID 426 (R): -2.072 0.209 -0.419 0.200 -0.422 0.155 RESID 427 (A): 3.279 -0.527 -0.052 1.091 -0.283 -0.111 RESID 428 (A): -1.987 0.062 -0.546 -0.230 -0.490 -0.913 RESID 429 (E): 0.105 -0.204 0.961 0.079 0.347 0.024 RESID 430 (N): -1.823 0.091 1.099 -0.203 0.319 0.228 RESID 431 (A): 3.965 -0.008 -1.405 0.711 0.795 -0.265 RESID 432 (L): -6.192 0.033 -1.116 -1.358 0.173 -0.257 RESID 433 (R): -0.390 0.119 0.086 -1.129 0.675 -1.110 RESID 434 (D): 0.146 -0.052 -0.494 -1.551 -2.263 -0.112 RESID 435 (K): -4.087 -0.125 0.370 -0.332 -0.355 -0.696 RESID 436 (K): -0.850 0.180 0.396 -0.420 0.452 -0.346 RESID 437 (M): 6.359 0.149 0.071 -0.353 -0.265 -0.062 RESID 438 (L): -3.052 0.043 0.905 -1.257 0.338 0.502 RESID 439 (D): 0.243 -0.038 -0.703 -0.154 0.413 -0.344 RESID 440 (F): -2.064 -0.105 1.335 0.264 -0.459 -0.069 RESID 441 (Y): -1.874 -0.269 -0.019 2.407 0.592 -0.655 RESID 442 (A): 3.638 0.069 1.747 0.173 0.105 0.028 RESID 443 (K): 0.654 0.088 -0.189 -0.151 0.433 0.102 RESID 444 (Q): 0.911 0.081 0.822 -0.336 0.279 -0.371 RESID 445 (R): 0.581 0.166 -0.920 1.238 0.544 -0.040 RESID 446 (A): -1.074 -0.104 -3.020 -0.402 -0.124 -0.218 RESID 447 (A): -0.454 -0.159 0.774 1.273 0.649 -0.199 RESID 448 (I): 0.435 0.404 ----- -0.867 1.256 0.069 RESID 449 (P): ----- ----- 0.202 -1.703 -0.130 ----- RESID 450 (R): 7.279 0.101 1.475 0.267 0.972 0.831 RESID 451 (S): 1.252 0.282 1.258 -1.268 0.871 -0.104 RESID 452 (E): 0.930 -0.004 0.014 -0.214 0.023 -0.151 DATA CS_STAT_INFO N RMS: 3.279 ppm Count: 83 Average Difference: 0.212 +/- 3.292 ppm DATA CS_STAT_INFO HA RMS: 0.345 ppm Count: 89 Average Difference: 0.042 +/- 0.344 ppm DATA CS_STAT_INFO C RMS: 1.001 ppm Count: 84 Average Difference: -0.091 +/- 1.002 ppm DATA CS_STAT_INFO CA RMS: 1.121 ppm Count: 88 Average Difference: -0.227 +/- 1.105 ppm DATA CS_STAT_INFO CB RMS: 1.063 ppm Count: 81 Average Difference: 0.083 +/- 1.067 ppm DATA CS_STAT_INFO HN RMS: 0.483 ppm Count: 83 Average Difference: 0.064 +/- 0.481 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 365 (S): C 174.340 174.340 173.009 1.331 RESID 365 (S): CA 58.460 58.460 58.579 -0.119 RESID 365 (S): CB 63.780 63.780 63.468 0.312 RESID 366 (L): N 124.110 124.110 119.614 4.496 RESID 366 (L): HA 4.430 4.430 4.682 -0.252 RESID 366 (L): C 176.490 176.490 176.417 0.073 RESID 366 (L): CA 55.810 55.810 53.195 2.615 RESID 366 (L): CB 43.060 43.060 42.939 0.121 RESID 366 (L): H 8.320 8.320 7.786 0.534 RESID 367 (D): N 122.580 122.580 119.672 2.908 RESID 367 (D): HA 4.710 4.710 4.568 0.142 RESID 367 (D): C 176.160 176.160 176.341 -0.181 RESID 367 (D): CA 53.960 53.960 55.076 -1.116 RESID 367 (D): CB 40.420 40.420 41.373 -0.953 RESID 367 (D): H 8.440 8.440 8.398 0.042 RESID 368 (M): N 121.430 121.430 117.114 4.316 RESID 368 (M): HA 4.420 4.420 4.430 -0.010 RESID 368 (M): C 176.420 176.420 176.189 0.231 RESID 368 (M): CA 55.440 55.440 56.535 -1.095 RESID 368 (M): CB 31.950 31.950 33.843 -1.893 RESID 368 (M): H 8.260 8.260 8.078 0.182 RESID 369 (N): N 118.940 118.940 118.341 0.599 RESID 369 (N): HA 4.710 4.710 4.957 -0.247 RESID 369 (N): C 176.220 176.220 174.404 1.816 RESID 369 (N): CA 52.850 52.850 52.718 0.132 RESID 369 (N): CB 39.300 39.300 38.686 0.614 RESID 369 (N): H 8.250 8.250 8.287 -0.037 RESID 370 (A): N 122.770 122.770 126.425 -3.655 RESID 370 (A): HA 3.970 3.970 4.169 -0.199 RESID 370 (A): C 179.140 179.140 178.212 0.928 RESID 370 (A): CA 56.390 56.390 54.870 1.520 RESID 370 (A): CB 20.180 20.180 19.342 0.838 RESID 370 (A): H 8.310 8.310 8.485 -0.175 RESID 371 (K): N 114.270 114.270 119.233 -4.963 RESID 371 (K): HA 3.870 3.870 4.164 -0.294 RESID 371 (K): C 180.460 180.460 178.601 1.859 RESID 371 (K): CA 60.260 60.260 58.557 1.703 RESID 371 (K): CB 32.080 32.080 31.678 0.402 RESID 371 (K): H 7.920 7.920 8.438 -0.518 RESID 372 (R): N 121.090 121.090 120.904 0.186 RESID 372 (R): HA 4.090 4.090 4.279 -0.189 RESID 372 (R): C 179.210 179.210 178.188 1.022 RESID 372 (R): CA 59.110 59.110 58.740 0.370 RESID 372 (R): CB 29.810 29.810 29.684 0.126 RESID 372 (R): H 7.630 7.630 8.232 -0.602 RESID 373 (Q): N 121.420 121.420 120.257 1.163 RESID 373 (Q): HA 4.070 4.070 4.065 0.005 RESID 373 (Q): C 178.770 178.770 178.553 0.217 RESID 373 (Q): CA 58.850 58.850 59.192 -0.342 RESID 373 (Q): CB 28.470 28.470 28.466 0.004 RESID 373 (Q): H 8.500 8.500 8.001 0.499 RESID 374 (L): N 119.830 119.830 120.609 -0.779 RESID 374 (L): HA 4.030 4.030 4.061 -0.031 RESID 374 (L): C 178.010 178.010 178.703 -0.693 RESID 374 (L): CA 58.720 58.720 58.312 0.408 RESID 374 (L): CB 42.000 42.000 41.484 0.516 RESID 374 (L): H 8.380 8.380 8.881 -0.501 RESID 375 (Y): N 118.100 118.100 119.614 -1.514 RESID 375 (Y): HA 3.550 3.550 4.024 -0.474 RESID 375 (Y): C 178.640 178.640 178.606 0.034 RESID 375 (Y): CA 62.430 62.430 60.542 1.888 RESID 375 (Y): CB 38.090 38.090 37.775 0.315 RESID 375 (Y): H 7.860 7.860 7.948 -0.088 RESID 376 (S): N 114.880 114.880 114.808 0.072 RESID 376 (S): HA 4.240 4.240 4.106 0.134 RESID 376 (S): C 175.730 175.730 176.413 -0.683 RESID 376 (S): CA 61.560 61.560 61.077 0.483 RESID 376 (S): CB 62.850 62.850 63.133 -0.283 RESID 376 (S): H 8.450 8.450 8.026 0.424 RESID 377 (L): N 120.780 120.780 121.743 -0.963 RESID 377 (L): HA 4.310 4.310 4.094 0.216 RESID 377 (L): C 178.480 178.480 178.244 0.236 RESID 377 (L): CA 57.290 57.290 58.248 -0.958 RESID 377 (L): CB 41.650 41.650 42.837 -1.187 RESID 377 (L): H 7.540 7.540 8.075 -0.535 RESID 378 (I): N 106.340 106.340 113.937 -7.597 RESID 378 (I): HA 4.550 4.550 4.154 0.396 RESID 378 (I): C 174.800 174.800 174.726 0.074 RESID 378 (I): CA 60.650 60.650 60.362 0.288 RESID 378 (I): CB 41.060 41.060 37.504 3.556 RESID 378 (I): H 7.430 7.430 8.074 -0.644 RESID 379 (G): N 108.400 108.400 108.935 -0.535 RESID 379 (G): C 173.710 173.710 172.703 1.007 RESID 379 (G): CA 45.810 45.810 44.208 1.602 RESID 379 (G): H 8.210 8.210 7.051 1.159 RESID 380 (Y): N 115.480 115.480 122.162 -6.682 RESID 380 (Y): HA 4.650 4.650 4.628 0.022 RESID 380 (Y): CA 56.490 56.490 56.180 0.310 RESID 380 (Y): CB 38.090 38.090 41.004 -2.914 RESID 380 (Y): H 6.680 6.680 7.349 -0.669 RESID 381 (A): C 180.600 180.600 177.904 2.696 RESID 381 (A): CA 57.100 57.100 54.407 2.693 RESID 381 (A): CB 18.230 18.230 18.236 -0.006 RESID 382 (S): N 110.810 110.810 111.156 -0.346 RESID 382 (S): C 174.270 174.270 175.145 -0.875 RESID 382 (S): CA 60.100 60.100 59.235 0.865 RESID 382 (S): CB 62.480 62.480 63.443 -0.963 RESID 382 (S): H 8.660 8.660 8.337 0.323 RESID 383 (L): N 124.270 124.270 118.403 5.867 RESID 383 (L): HA 3.780 3.780 4.755 -0.975 RESID 383 (L): C 176.420 176.420 176.115 0.305 RESID 383 (L): CA 55.810 55.810 54.251 1.559 RESID 383 (L): CB 41.350 41.350 43.928 -2.578 RESID 383 (L): H 6.850 6.850 7.748 -0.898 RESID 384 (R): N 113.910 113.910 120.742 -6.832 RESID 384 (R): HA 3.800 3.800 4.045 -0.245 RESID 384 (R): C 174.870 174.870 174.407 0.463 RESID 384 (R): CA 56.520 56.520 57.257 -0.737 RESID 384 (R): CB 27.490 27.490 28.615 -1.125 RESID 384 (R): H 7.520 7.520 7.841 -0.321 RESID 385 (L): N 124.270 124.270 119.624 4.646 RESID 385 (L): HA 4.730 4.730 5.188 -0.458 RESID 385 (L): C 177.320 177.320 176.699 0.621 RESID 385 (L): CA 55.810 55.810 52.557 3.252 RESID 385 (L): CB 42.830 42.830 43.094 -0.264 RESID 385 (L): H 8.450 8.450 8.174 0.276 RESID 386 (H): N 125.850 125.850 116.339 9.511 RESID 386 (H): HA 4.860 4.860 4.284 0.576 RESID 386 (H): C 170.390 170.390 172.615 -2.225 RESID 386 (H): CA 55.440 55.440 54.296 1.144 RESID 386 (H): CB 30.370 30.370 31.853 -1.483 RESID 386 (H): H 9.500 9.500 7.982 1.518 RESID 387 (Y): N 118.860 118.860 118.329 0.531 RESID 387 (Y): HA 5.080 5.080 4.901 0.179 RESID 387 (Y): C 176.120 176.120 174.993 1.127 RESID 387 (Y): CA 57.240 57.240 56.773 0.467 RESID 387 (Y): CB 39.280 39.280 39.801 -0.521 RESID 387 (Y): H 8.590 8.590 8.386 0.204 RESID 388 (V): N 124.730 124.730 125.918 -1.188 RESID 388 (V): HA 4.320 4.320 4.489 -0.169 RESID 388 (V): C 175.100 175.100 174.785 0.315 RESID 388 (V): CA 61.030 61.030 59.485 1.545 RESID 388 (V): CB 35.730 35.730 34.186 1.544 RESID 388 (V): H 9.240 9.240 8.668 0.572 RESID 389 (T): N 126.440 126.440 125.560 0.880 RESID 389 (T): HA 4.320 4.320 4.712 -0.392 RESID 389 (T): C 174.200 174.200 174.693 -0.493 RESID 389 (T): CA 62.910 62.910 62.185 0.725 RESID 389 (T): CB 67.860 67.860 68.817 -0.957 RESID 389 (T): H 9.170 9.170 8.673 0.497 RESID 390 (V): N 127.280 127.280 124.182 3.098 RESID 390 (V): HA 4.150 4.150 4.197 -0.047 RESID 390 (V): C 175.790 175.790 175.709 0.081 RESID 390 (V): CA 62.600 62.600 63.239 -0.639 RESID 390 (V): CB 32.330 32.330 32.340 -0.010 RESID 390 (V): H 8.640 8.640 8.972 -0.332 RESID 391 (K): N 121.760 121.760 120.972 0.788 RESID 391 (K): HA 4.540 4.540 4.631 -0.091 RESID 391 (K): C 174.530 174.530 174.410 0.120 RESID 391 (K): CA 56.500 56.500 55.516 0.984 RESID 391 (K): CB 35.730 35.730 35.705 0.025 RESID 391 (K): H 7.790 7.790 7.670 0.120 RESID 392 (K): N 127.760 127.760 120.429 7.331 RESID 392 (K): HA 4.540 4.540 4.675 -0.135 RESID 392 (K): CA 54.330 54.330 52.915 1.415 RESID 392 (K): CB 32.270 32.270 32.662 -0.392 RESID 392 (K): H 8.670 8.670 8.345 0.325 RESID 393 (P): C 176.520 176.520 176.061 0.459 RESID 393 (P): CA 63.300 63.300 63.377 -0.076 RESID 393 (P): CB 32.440 32.440 31.708 0.732 RESID 394 (T): N 113.260 113.260 116.145 -2.885 RESID 394 (T): HA 4.660 4.660 4.478 0.182 RESID 394 (T): C 175.030 175.030 174.202 0.828 RESID 394 (T): CA 59.520 59.520 59.702 -0.182 RESID 394 (T): CB 72.590 72.590 70.886 1.704 RESID 394 (T): H 8.280 8.280 7.853 0.427 RESID 395 (A): N 121.360 121.360 122.360 -1.000 RESID 395 (A): HA 4.700 4.700 4.307 0.393 RESID 395 (A): C 179.470 179.470 179.002 0.468 RESID 395 (A): CA 54.780 54.780 54.255 0.525 RESID 395 (A): CB 18.550 18.550 18.419 0.131 RESID 395 (A): H 8.580 8.580 8.601 -0.021 RESID 396 (V): N 109.710 109.710 115.361 -5.651 RESID 396 (V): HA 4.080 4.080 4.005 0.075 RESID 396 (V): C 177.520 177.520 175.823 1.697 RESID 396 (V): CA 62.400 62.400 63.885 -1.485 RESID 396 (V): CB 32.450 32.450 32.079 0.371 RESID 396 (V): H 7.310 7.310 7.546 -0.236 RESID 397 (D): N 119.200 119.200 120.152 -0.952 RESID 397 (D): HA 5.000 5.000 5.045 -0.045 RESID 397 (D): CA 52.100 52.100 52.300 -0.200 RESID 397 (D): CB 41.540 41.540 43.986 -2.446 RESID 397 (D): H 7.260 7.260 7.985 -0.725 RESID 398 (P): C 175.030 175.030 175.225 -0.195 RESID 398 (P): CA 63.300 63.300 62.709 0.591 RESID 398 (P): CB 31.360 31.360 30.081 1.279 RESID 399 (N): N 118.240 118.240 117.557 0.683 RESID 399 (N): HA 4.650 4.650 4.839 -0.189 RESID 399 (N): C 174.140 174.140 173.848 0.292 RESID 399 (N): CA 54.110 54.110 52.380 1.730 RESID 399 (N): CB 40.760 40.760 41.307 -0.548 RESID 399 (N): H 7.990 7.990 7.987 0.003 RESID 400 (S): N 115.380 115.380 115.198 0.182 RESID 400 (S): HA 4.700 4.700 4.914 -0.214 RESID 400 (S): C 172.780 172.780 172.677 0.103 RESID 400 (S): CA 56.480 56.480 56.872 -0.392 RESID 400 (S): CB 65.720 65.720 65.246 0.474 RESID 400 (S): H 8.710 8.710 8.509 0.201 RESID 401 (I): N 120.820 120.820 123.563 -2.743 RESID 401 (I): HA 5.110 5.110 4.614 0.496 RESID 401 (I): C 175.590 175.590 174.221 1.369 RESID 401 (I): CA 60.770 60.770 60.883 -0.113 RESID 401 (I): CB 40.680 40.680 42.536 -1.856 RESID 401 (I): H 8.220 8.220 9.063 -0.843 RESID 402 (V): N 128.350 128.350 124.238 4.112 RESID 402 (V): HA 4.980 4.980 5.173 -0.193 RESID 402 (V): C 174.340 174.340 174.319 0.021 RESID 402 (V): CA 59.960 59.960 60.153 -0.193 RESID 402 (V): CB 36.210 36.210 36.825 -0.615 RESID 402 (V): H 9.060 9.060 8.722 0.338 RESID 403 (E): N 123.280 123.280 122.646 0.634 RESID 403 (E): HA 4.980 4.980 5.021 -0.041 RESID 403 (E): C 174.830 174.830 175.635 -0.805 RESID 403 (E): CA 53.820 53.820 54.586 -0.766 RESID 403 (E): CB 33.200 33.200 31.683 1.517 RESID 403 (E): H 9.110 9.110 9.229 -0.119 RESID 404 (C): N 123.780 123.780 126.473 -2.693 RESID 404 (C): HA 4.080 4.080 4.859 -0.779 RESID 404 (C): C 173.370 173.370 174.662 -1.292 RESID 404 (C): CA 57.970 57.970 59.667 -1.697 RESID 404 (C): CB 26.890 26.890 27.184 -0.294 RESID 404 (C): H 8.900 8.900 8.799 0.101 RESID 405 (R): N 128.100 128.100 124.178 3.922 RESID 405 (R): HA 5.400 5.400 4.994 0.406 RESID 405 (R): C 174.830 174.830 175.178 -0.348 RESID 405 (R): CA 54.360 54.360 54.355 0.005 RESID 405 (R): CB 35.440 35.440 31.537 3.903 RESID 405 (R): H 8.840 8.840 7.679 1.161 RESID 406 (V): N 109.230 109.230 111.669 -2.439 RESID 406 (V): HA 4.770 4.770 4.684 0.086 RESID 406 (V): C 179.040 179.040 177.098 1.942 RESID 406 (V): CA 59.890 59.890 60.223 -0.333 RESID 406 (V): CB 33.380 33.380 34.266 -0.886 RESID 406 (V): H 7.680 7.680 7.777 -0.097 RESID 407 (G): N 108.330 108.330 110.323 -1.993 RESID 407 (G): C 174.570 174.570 175.026 -0.456 RESID 407 (G): CA 48.020 48.020 47.474 0.546 RESID 407 (G): H 8.440 8.440 9.002 -0.562 RESID 408 (D): N 118.580 118.580 120.387 -1.807 RESID 408 (D): HA 4.570 4.570 4.631 -0.061 RESID 408 (D): C 176.990 176.990 177.535 -0.545 RESID 408 (D): CA 54.140 54.140 54.438 -0.298 RESID 408 (D): CB 39.680 39.680 41.269 -1.589 RESID 408 (D): H 7.920 7.920 8.068 -0.148 RESID 409 (G): N 108.240 108.240 108.515 -0.275 RESID 409 (G): C 174.070 174.070 174.290 -0.220 RESID 409 (G): CA 44.930 44.930 45.811 -0.881 RESID 409 (G): H 8.370 8.370 8.620 -0.250 RESID 410 (T): N 119.570 119.570 115.758 3.812 RESID 410 (T): HA 3.990 3.990 4.462 -0.472 RESID 410 (T): C 173.110 173.110 173.308 -0.198 RESID 410 (T): CA 65.630 65.630 60.984 4.646 RESID 410 (T): CB 68.420 68.420 70.925 -2.505 RESID 410 (T): H 8.090 8.090 7.453 0.637 RESID 411 (V): N 127.040 127.040 123.635 3.405 RESID 411 (V): HA 4.020 4.020 4.117 -0.097 RESID 411 (V): C 176.390 176.390 176.505 -0.115 RESID 411 (V): CA 62.690 62.690 61.161 1.529 RESID 411 (V): CB 32.230 32.230 31.000 1.230 RESID 411 (V): H 8.460 8.460 8.475 -0.015 RESID 412 (L): N 128.380 128.380 124.495 3.885 RESID 412 (L): HA 4.350 4.350 4.655 -0.305 RESID 412 (L): C 177.350 177.350 176.780 0.570 RESID 412 (L): CA 55.620 55.620 55.659 -0.039 RESID 412 (L): CB 43.140 43.140 42.266 0.874 RESID 412 (L): H 9.260 9.260 8.440 0.820 RESID 413 (G): N 102.380 102.380 103.585 -1.205 RESID 413 (G): C 170.790 170.790 172.789 -1.999 RESID 413 (G): CA 45.240 45.240 44.794 0.446 RESID 413 (G): H 7.250 7.250 7.928 -0.678 RESID 414 (T): N 118.690 118.690 116.040 2.650 RESID 414 (T): HA 5.080 5.080 4.871 0.209 RESID 414 (T): C 173.080 173.080 173.658 -0.578 RESID 414 (T): CA 62.770 62.770 62.245 0.525 RESID 414 (T): CB 70.650 70.650 72.103 -1.454 RESID 414 (T): H 8.610 8.610 8.378 0.232 RESID 415 (G): N 115.550 115.550 112.977 2.573 RESID 415 (G): C 170.690 170.690 171.440 -0.750 RESID 415 (G): CA 44.020 44.020 44.956 -0.936 RESID 415 (G): H 9.510 9.510 8.898 0.612 RESID 416 (V): N 119.950 119.950 122.263 -2.313 RESID 416 (V): HA 5.310 5.310 4.642 0.668 RESID 416 (V): C 176.260 176.260 175.116 1.144 RESID 416 (V): CA 59.760 59.760 60.647 -0.887 RESID 416 (V): CB 34.900 34.900 34.562 0.338 RESID 416 (V): H 8.000 8.000 8.490 -0.490 RESID 417 (G): N 109.190 109.190 112.372 -3.182 RESID 417 (G): C 172.910 172.910 173.878 -0.968 RESID 417 (G): CA 45.540 45.540 44.306 1.234 RESID 417 (G): H 8.340 8.340 8.046 0.294 RESID 418 (R): N 118.580 118.580 119.187 -0.607 RESID 418 (R): HA 4.370 4.370 3.909 0.461 RESID 418 (R): C 175.000 175.000 175.306 -0.306 RESID 418 (R): CA 57.990 57.990 58.423 -0.433 RESID 418 (R): CB 30.010 30.010 30.519 -0.509 RESID 418 (R): H 8.800 8.800 8.585 0.215 RESID 419 (N): N 110.790 110.790 114.852 -4.062 RESID 419 (N): HA 4.660 4.660 4.811 -0.151 RESID 419 (N): C 174.770 174.770 175.269 -0.499 RESID 419 (N): CA 51.780 51.780 51.388 0.392 RESID 419 (N): CB 40.890 40.890 41.040 -0.150 RESID 419 (N): H 7.320 7.320 7.696 -0.376 RESID 420 (I): N 118.080 118.080 120.542 -2.462 RESID 420 (I): HA 3.680 3.680 3.896 -0.216 RESID 420 (I): C 178.110 178.110 177.654 0.456 RESID 420 (I): CA 64.520 64.520 64.245 0.275 RESID 420 (I): CB 38.370 38.370 37.966 0.404 RESID 420 (I): H 8.400 8.400 8.553 -0.153 RESID 421 (K): N 124.600 124.600 122.132 2.468 RESID 421 (K): HA 3.960 3.960 4.253 -0.293 RESID 421 (K): C 179.240 179.240 178.061 1.179 RESID 421 (K): CA 59.780 59.780 59.214 0.566 RESID 421 (K): CB 31.530 31.530 31.512 0.018 RESID 421 (K): H 8.090 8.090 8.080 0.010 RESID 422 (I): N 119.330 119.330 119.075 0.255 RESID 422 (I): HA 3.730 3.730 3.749 -0.019 RESID 422 (I): C 175.560 175.560 178.035 -2.475 RESID 422 (I): CA 63.350 63.350 62.975 0.375 RESID 422 (I): CB 38.010 38.010 36.392 1.618 RESID 422 (I): H 8.470 8.470 8.109 0.361 RESID 423 (A): N 121.950 121.950 122.529 -0.579 RESID 423 (A): HA 3.600 3.600 4.052 -0.452 RESID 423 (A): C 179.340 179.340 179.460 -0.120 RESID 423 (A): CA 55.940 55.940 55.413 0.527 RESID 423 (A): CB 18.210 18.210 18.284 -0.074 RESID 423 (A): H 8.030 8.030 8.078 -0.048 RESID 424 (G): N 104.130 104.130 107.954 -3.824 RESID 424 (G): C 175.060 175.060 176.094 -1.034 RESID 424 (G): CA 47.320 47.320 46.940 0.380 RESID 424 (G): H 8.000 8.000 7.638 0.362 RESID 425 (I): N 122.450 122.450 123.298 -0.848 RESID 425 (I): HA 3.520 3.520 3.501 0.019 RESID 425 (I): C 178.340 178.340 177.758 0.582 RESID 425 (I): CA 65.450 65.450 65.814 -0.364 RESID 425 (I): CB 37.460 37.460 37.626 -0.166 RESID 425 (I): H 7.600 7.600 8.816 -1.216 RESID 426 (R): N 118.170 118.170 119.550 -1.380 RESID 426 (R): HA 4.100 4.100 3.891 0.209 RESID 426 (R): C 178.540 178.540 178.918 -0.378 RESID 426 (R): CA 59.480 59.480 59.059 0.421 RESID 426 (R): CB 29.490 29.490 29.667 -0.177 RESID 426 (R): H 8.300 8.300 7.917 0.383 RESID 427 (A): N 124.330 124.330 121.451 2.879 RESID 427 (A): HA 3.720 3.720 4.259 -0.539 RESID 427 (A): C 179.140 179.140 179.185 -0.045 RESID 427 (A): CA 55.920 55.920 54.830 1.090 RESID 427 (A): CB 18.220 18.220 18.494 -0.274 RESID 427 (A): H 8.240 8.240 8.336 -0.096 RESID 428 (A): N 120.240 120.240 122.019 -1.779 RESID 428 (A): HA 4.130 4.130 3.978 0.152 RESID 428 (A): C 179.370 179.370 179.946 -0.576 RESID 428 (A): CA 55.020 55.020 55.400 -0.380 RESID 428 (A): CB 17.630 17.630 17.968 -0.338 RESID 428 (A): H 7.720 7.720 8.637 -0.917 RESID 429 (E): N 117.580 117.580 118.071 -0.491 RESID 429 (E): HA 3.800 3.800 3.972 -0.172 RESID 429 (E): C 179.570 179.570 178.474 1.096 RESID 429 (E): CA 59.790 59.790 59.813 -0.023 RESID 429 (E): CB 29.950 29.950 29.542 0.408 RESID 429 (E): H 8.730 8.730 8.416 0.314 RESID 430 (N): N 117.240 117.240 118.903 -1.663 RESID 430 (N): HA 4.530 4.530 4.386 0.144 RESID 430 (N): C 178.710 178.710 177.565 1.145 RESID 430 (N): CA 56.220 56.220 56.359 -0.139 RESID 430 (N): CB 38.690 38.690 38.482 0.208 RESID 430 (N): H 8.260 8.260 8.285 -0.025 RESID 431 (A): N 126.170 126.170 122.208 3.962 RESID 431 (A): HA 4.200 4.200 4.414 -0.214 RESID 431 (A): C 178.970 178.970 180.650 -1.680 RESID 431 (A): CA 55.360 55.360 54.613 0.747 RESID 431 (A): CB 19.410 19.410 18.630 0.780 RESID 431 (A): H 8.160 8.160 8.419 -0.259 RESID 432 (L): N 114.310 114.310 120.309 -5.999 RESID 432 (L): HA 3.960 3.960 3.985 -0.025 RESID 432 (L): C 177.480 177.480 178.377 -0.897 RESID 432 (L): CA 56.770 56.770 57.902 -1.132 RESID 432 (L): CB 42.260 42.260 42.118 0.142 RESID 432 (L): H 7.980 7.980 8.102 -0.122 RESID 433 (R): N 115.000 115.000 114.957 0.043 RESID 433 (R): HA 4.190 4.190 4.059 0.131 RESID 433 (R): C 176.650 176.650 175.855 0.795 RESID 433 (R): CA 56.970 56.970 58.026 -1.056 RESID 433 (R): CB 30.880 30.880 29.950 0.930 RESID 433 (R): H 7.250 7.250 8.460 -1.210 RESID 434 (D): N 120.660 120.660 120.632 0.028 RESID 434 (D): HA 4.790 4.790 4.867 -0.077 RESID 434 (D): C 175.060 175.060 176.529 -1.469 RESID 434 (D): CA 52.350 52.350 53.405 -1.055 RESID 434 (D): CB 39.590 39.590 41.567 -1.977 RESID 434 (D): H 7.700 7.700 7.768 -0.068 RESID 435 (K): N 122.980 122.980 124.995 -2.015 RESID 435 (K): HA 3.890 3.890 3.984 -0.094 RESID 435 (K): C 178.510 178.510 178.216 0.294 RESID 435 (K): CA 59.480 59.480 60.019 -0.539 RESID 435 (K): CB 32.430 32.430 32.292 0.138 RESID 435 (K): H 7.840 7.840 8.285 -0.445 RESID 436 (K): N 118.400 118.400 120.799 -2.399 RESID 436 (K): HA 4.140 4.140 3.957 0.183 RESID 436 (K): C 179.540 179.540 179.222 0.318 RESID 436 (K): CA 59.230 59.230 59.492 -0.262 RESID 436 (K): CB 32.180 32.180 31.493 0.687 RESID 436 (K): H 8.180 8.180 8.322 -0.142 RESID 437 (M): N 121.870 121.870 116.110 5.760 RESID 437 (M): HA 4.280 4.280 4.150 0.130 RESID 437 (M): C 178.410 178.410 178.577 -0.167 RESID 437 (M): CA 58.080 58.080 57.888 0.192 RESID 437 (M): CB 31.590 31.590 31.116 0.474 RESID 437 (M): H 7.560 7.560 7.620 -0.060 RESID 438 (L): N 119.120 119.120 122.105 -2.985 RESID 438 (L): HA 4.060 4.060 4.053 0.007 RESID 438 (L): C 179.670 179.670 179.309 0.361 RESID 438 (L): CA 58.220 58.220 58.835 -0.615 RESID 438 (L): CB 41.910 41.910 40.607 1.303 RESID 438 (L): H 8.230 8.230 8.222 0.008 RESID 439 (D): N 118.070 118.070 117.242 0.828 RESID 439 (D): HA 4.360 4.360 4.446 -0.086 RESID 439 (D): C 178.110 178.110 178.893 -0.783 RESID 439 (D): CA 57.430 57.430 57.127 0.303 RESID 439 (D): CB 41.390 41.390 40.974 0.416 RESID 439 (D): H 8.170 8.170 8.549 -0.379 RESID 440 (F): N 119.700 119.700 122.104 -2.404 RESID 440 (F): HA 4.060 4.060 4.156 -0.096 RESID 440 (F): C 178.610 178.610 177.107 1.503 RESID 440 (F): CA 61.840 61.840 61.313 0.527 RESID 440 (F): CB 38.680 38.680 39.002 -0.322 RESID 440 (F): H 7.710 7.710 7.475 0.235 RESID 441 (Y): N 117.670 117.670 118.317 -0.647 RESID 441 (Y): HA 4.080 4.080 3.941 0.139 RESID 441 (Y): C 178.510 178.510 178.031 0.479 RESID 441 (Y): CA 63.310 63.310 61.255 2.055 RESID 441 (Y): CB 38.200 38.200 37.476 0.724 RESID 441 (Y): H 8.290 8.290 8.622 -0.332 RESID 442 (A): N 124.830 124.830 121.539 3.291 RESID 442 (A): HA 4.180 4.180 3.233 0.947 RESID 442 (A): C 181.130 181.130 179.140 1.990 RESID 442 (A): CA 55.930 55.930 55.382 0.548 RESID 442 (A): CB 18.220 18.220 18.150 0.070 RESID 442 (A): H 9.030 9.030 8.648 0.382 RESID 443 (K): N 119.030 119.030 117.964 1.066 RESID 443 (K): HA 3.960 3.960 3.801 0.159 RESID 443 (K): C 179.040 179.040 179.144 -0.104 RESID 443 (K): CA 59.040 59.040 59.112 -0.072 RESID 443 (K): CB 32.370 32.370 31.697 0.673 RESID 443 (K): H 7.830 7.830 7.713 0.117 RESID 444 (Q): N 119.520 119.520 118.626 0.894 RESID 444 (Q): HA 3.970 3.970 3.845 0.125 RESID 444 (Q): C 178.210 178.210 177.355 0.855 RESID 444 (Q): CA 58.470 58.470 58.386 0.084 RESID 444 (Q): CB 28.910 28.910 28.548 0.362 RESID 444 (Q): H 7.520 7.520 7.796 -0.276 RESID 445 (R): N 119.400 119.400 118.038 1.362 RESID 445 (R): HA 3.990 3.990 3.876 0.114 RESID 445 (R): C 177.580 177.580 178.665 -1.085 RESID 445 (R): CA 59.490 59.490 58.178 1.312 RESID 445 (R): CB 29.770 29.770 29.254 0.516 RESID 445 (R): H 8.090 8.090 7.910 0.180 RESID 446 (A): N 119.780 119.780 120.531 -0.751 RESID 446 (A): HA 4.100 4.100 4.205 -0.105 RESID 446 (A): C 175.460 175.460 178.353 -2.893 RESID 446 (A): CA 53.520 53.520 53.848 -0.328 RESID 446 (A): CB 18.500 18.500 18.775 -0.275 RESID 446 (A): H 7.510 7.510 7.601 -0.091 RESID 447 (A): N 119.620 119.620 120.432 -0.812 RESID 447 (A): HA 4.230 4.230 4.388 -0.158 RESID 447 (A): C 177.420 177.420 177.554 -0.134 RESID 447 (A): CA 52.270 52.270 50.805 1.465 RESID 447 (A): CB 19.090 19.090 18.409 0.681 RESID 447 (A): H 7.310 7.310 7.422 -0.112 RESID 448 (I): N 121.060 121.060 121.394 -0.334 RESID 448 (I): HA 4.240 4.240 3.864 0.376 RESID 448 (I): CA 58.960 58.960 61.041 -2.082 RESID 448 (I): CB 38.010 38.010 37.390 0.620 RESID 448 (I): H 7.300 7.300 7.464 -0.164 RESID 449 (P): C 176.990 176.990 176.494 0.496 RESID 449 (P): CA 63.100 63.100 63.229 -0.129 RESID 449 (P): CB 31.940 31.940 32.343 -0.402 RESID 450 (R): N 121.790 121.790 117.908 3.882 RESID 450 (R): HA 4.360 4.360 4.386 -0.026 RESID 450 (R): C 176.560 176.560 174.297 2.263 RESID 450 (R): CA 56.220 56.220 55.523 0.697 RESID 450 (R): CB 30.860 30.860 31.862 -1.002 RESID 450 (R): H 8.400 8.400 7.466 0.934 RESID 451 (S): N 116.620 116.620 115.171 1.449 RESID 451 (S): HA 4.570 4.570 4.315 0.255 RESID 451 (S): C 174.470 174.470 173.563 0.907 RESID 451 (S): CA 58.490 58.490 58.850 -0.360 RESID 451 (S): CB 63.810 63.810 63.440 0.370 RESID 451 (S): H 8.330 8.330 8.556 -0.226 RESID 452 (E): N 123.060 123.060 124.112 -1.052 RESID 452 (E): HA 4.400 4.400 4.523 -0.123 RESID 452 (E): C 175.560 175.560 175.796 -0.236 RESID 452 (E): CA 56.590 56.590 56.766 -0.176 RESID 452 (E): CB 30.340 30.340 30.535 -0.195 RESID 452 (E): H 8.390 8.390 8.545 -0.155 N HA C CA CB H RESID 366 (L): 4.496 -0.252 0.073 2.615 0.121 0.534 RESID 367 (D): 2.908 0.142 -0.181 -1.116 -0.953 0.042 RESID 368 (M): 4.316 -0.010 0.231 -1.095 -1.893 0.182 RESID 369 (N): 0.599 -0.247 1.816 0.132 0.614 -0.037 RESID 370 (A): -3.655 -0.199 0.928 1.520 0.838 -0.175 RESID 371 (K): -4.963 -0.294 1.859 1.703 0.402 -0.518 RESID 372 (R): 0.186 -0.189 1.022 0.370 0.126 -0.602 RESID 373 (Q): 1.163 0.005 0.217 -0.342 0.004 0.499 RESID 374 (L): -0.779 -0.031 -0.693 0.408 0.516 -0.501 RESID 375 (Y): -1.514 -0.474 0.034 1.888 0.315 -0.088 RESID 376 (S): 0.072 0.134 -0.683 0.483 -0.283 0.424 RESID 377 (L): -0.963 0.216 0.236 -0.958 -1.187 -0.535 RESID 378 (I): -7.597 0.396 0.074 0.288 3.556 -0.644 RESID 379 (G): -0.535 ----- 1.007 1.602 ----- 1.159 RESID 380 (Y): -6.682 0.022 ----- 0.310 -2.914 -0.669 RESID 381 (A): ----- ----- 2.696 2.693 -0.006 ----- RESID 382 (S): -0.346 ----- -0.875 0.865 -0.963 0.323 RESID 383 (L): 5.867 -0.975 0.305 1.559 -2.578 -0.898 RESID 384 (R): -6.832 -0.245 0.463 -0.737 -1.125 -0.321 RESID 385 (L): 4.646 -0.458 0.621 3.252 -0.264 0.276 RESID 386 (H): 9.511 0.576 -2.225 1.144 -1.483 1.518 RESID 387 (Y): 0.531 0.179 1.127 0.467 -0.521 0.204 RESID 388 (V): -1.188 -0.169 0.315 1.545 1.544 0.572 RESID 389 (T): 0.880 -0.392 -0.493 0.725 -0.957 0.497 RESID 390 (V): 3.098 -0.047 0.081 -0.639 -0.010 -0.332 RESID 391 (K): 0.788 -0.091 0.120 0.984 0.025 0.120 RESID 392 (K): 7.331 -0.135 ----- 1.415 -0.392 0.325 RESID 393 (P): ----- ----- 0.459 -0.076 0.732 ----- RESID 394 (T): -2.885 0.182 0.828 -0.182 1.704 0.427 RESID 395 (A): -1.000 0.393 0.468 0.525 0.131 -0.021 RESID 396 (V): -5.651 0.075 1.697 -1.485 0.371 -0.236 RESID 397 (D): -0.952 -0.045 ----- -0.200 -2.446 -0.725 RESID 398 (P): ----- ----- -0.195 0.591 1.279 ----- RESID 399 (N): 0.683 -0.189 0.292 1.730 -0.548 0.003 RESID 400 (S): 0.182 -0.214 0.103 -0.392 0.474 0.201 RESID 401 (I): -2.743 0.496 1.369 -0.113 -1.856 -0.843 RESID 402 (V): 4.112 -0.193 0.021 -0.193 -0.615 0.338 RESID 403 (E): 0.634 -0.041 -0.805 -0.766 1.517 -0.119 RESID 404 (C): -2.693 -0.779 -1.292 -1.697 -0.294 0.101 RESID 405 (R): 3.922 0.406 -0.348 0.005 3.903 1.161 RESID 406 (V): -2.439 0.086 1.942 -0.333 -0.886 -0.097 RESID 407 (G): -1.993 ----- -0.456 0.546 ----- -0.562 RESID 408 (D): -1.807 -0.061 -0.545 -0.298 -1.589 -0.148 RESID 409 (G): -0.275 ----- -0.220 -0.881 ----- -0.250 RESID 410 (T): 3.812 -0.472 -0.198 4.646 -2.505 0.637 RESID 411 (V): 3.405 -0.097 -0.115 1.529 1.230 -0.015 RESID 412 (L): 3.885 -0.305 0.570 -0.039 0.874 0.820 RESID 413 (G): -1.205 ----- -1.999 0.446 ----- -0.678 RESID 414 (T): 2.650 0.209 -0.578 0.525 -1.454 0.232 RESID 415 (G): 2.573 ----- -0.750 -0.936 ----- 0.612 RESID 416 (V): -2.313 0.668 1.144 -0.887 0.338 -0.490 RESID 417 (G): -3.182 ----- -0.968 1.234 ----- 0.294 RESID 418 (R): -0.607 0.461 -0.306 -0.433 -0.509 0.215 RESID 419 (N): -4.062 -0.151 -0.499 0.392 -0.150 -0.376 RESID 420 (I): -2.462 -0.216 0.456 0.275 0.404 -0.153 RESID 421 (K): 2.468 -0.293 1.179 0.566 0.018 0.010 RESID 422 (I): 0.255 -0.019 -2.475 0.375 1.618 0.361 RESID 423 (A): -0.579 -0.452 -0.120 0.527 -0.074 -0.048 RESID 424 (G): -3.824 ----- -1.034 0.380 ----- 0.362 RESID 425 (I): -0.848 0.019 0.582 -0.364 -0.166 -1.216 RESID 426 (R): -1.380 0.209 -0.378 0.421 -0.177 0.383 RESID 427 (A): 2.879 -0.539 -0.045 1.090 -0.274 -0.096 RESID 428 (A): -1.779 0.152 -0.576 -0.380 -0.338 -0.917 RESID 429 (E): -0.491 -0.172 1.096 -0.023 0.408 0.314 RESID 430 (N): -1.663 0.144 1.145 -0.139 0.208 -0.025 RESID 431 (A): 3.962 -0.214 -1.680 0.747 0.780 -0.259 RESID 432 (L): -5.999 -0.025 -0.897 -1.132 0.142 -0.122 RESID 433 (R): 0.043 0.131 0.795 -1.056 0.930 -1.210 RESID 434 (D): 0.028 -0.077 -1.469 -1.055 -1.977 -0.068 RESID 435 (K): -2.015 -0.094 0.294 -0.539 0.138 -0.445 RESID 436 (K): -2.399 0.183 0.318 -0.262 0.687 -0.142 RESID 437 (M): 5.760 0.130 -0.167 0.192 0.474 -0.060 RESID 438 (L): -2.985 0.007 0.361 -0.615 1.303 0.008 RESID 439 (D): 0.828 -0.086 -0.783 0.303 0.416 -0.379 RESID 440 (F): -2.404 -0.096 1.503 0.527 -0.322 0.235 RESID 441 (Y): -0.647 0.139 0.479 2.055 0.724 -0.332 RESID 442 (A): 3.291 0.947 1.990 0.548 0.070 0.382 RESID 443 (K): 1.066 0.159 -0.104 -0.072 0.673 0.117 RESID 444 (Q): 0.894 0.125 0.855 0.084 0.362 -0.276 RESID 445 (R): 1.362 0.114 -1.085 1.312 0.516 0.180 RESID 446 (A): -0.751 -0.105 -2.893 -0.328 -0.275 -0.091 RESID 447 (A): -0.812 -0.158 -0.134 1.465 0.681 -0.112 RESID 448 (I): -0.334 0.376 ----- -2.082 0.620 -0.164 RESID 449 (P): ----- ----- 0.496 -0.129 -0.402 ----- RESID 450 (R): 3.882 -0.026 2.263 0.697 -1.002 0.934 RESID 451 (S): 1.449 0.255 0.907 -0.360 0.370 -0.226 RESID 452 (E): -1.052 -0.123 -0.236 -0.176 -0.195 -0.155 DATA CS_STAT_INFO N RMS: 3.170 ppm Count: 83 Average Difference: 0.010 +/- 3.190 ppm DATA CS_STAT_INFO HA RMS: 0.358 ppm Count: 89 Average Difference: 0.042 +/- 0.358 ppm DATA CS_STAT_INFO C RMS: 1.041 ppm Count: 84 Average Difference: -0.115 +/- 1.041 ppm DATA CS_STAT_INFO CA RMS: 1.128 ppm Count: 88 Average Difference: -0.308 +/- 1.091 ppm DATA CS_STAT_INFO CB RMS: 1.145 ppm Count: 81 Average Difference: 0.014 +/- 1.152 ppm DATA CS_STAT_INFO HN RMS: 0.497 ppm Count: 83 Average Difference: 0.017 +/- 0.500 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 365 (S): C 174.340 174.340 173.546 0.794 RESID 365 (S): CA 58.460 58.460 58.444 0.016 RESID 365 (S): CB 63.780 63.780 63.503 0.277 RESID 366 (L): N 124.110 124.110 122.863 1.247 RESID 366 (L): HA 4.430 4.430 4.706 -0.276 RESID 366 (L): C 176.490 176.490 176.277 0.213 RESID 366 (L): CA 55.810 55.810 52.910 2.900 RESID 366 (L): CB 43.060 43.060 43.386 -0.326 RESID 366 (L): H 8.320 8.320 7.899 0.421 RESID 367 (D): N 122.580 122.580 119.731 2.849 RESID 367 (D): HA 4.710 4.710 4.508 0.202 RESID 367 (D): C 176.160 176.160 176.340 -0.180 RESID 367 (D): CA 53.960 53.960 55.289 -1.329 RESID 367 (D): CB 40.420 40.420 41.228 -0.808 RESID 367 (D): H 8.440 8.440 8.386 0.054 RESID 368 (M): N 121.430 121.430 117.678 3.752 RESID 368 (M): HA 4.420 4.420 4.397 0.023 RESID 368 (M): C 176.420 176.420 176.317 0.103 RESID 368 (M): CA 55.440 55.440 56.849 -1.409 RESID 368 (M): CB 31.950 31.950 33.904 -1.954 RESID 368 (M): H 8.260 8.260 8.204 0.056 RESID 369 (N): N 118.940 118.940 117.642 1.298 RESID 369 (N): HA 4.710 4.710 4.958 -0.248 RESID 369 (N): C 176.220 176.220 174.480 1.740 RESID 369 (N): CA 52.850 52.850 52.526 0.324 RESID 369 (N): CB 39.300 39.300 38.251 1.049 RESID 369 (N): H 8.250 8.250 8.365 -0.115 RESID 370 (A): N 122.770 122.770 126.540 -3.770 RESID 370 (A): HA 3.970 3.970 4.158 -0.188 RESID 370 (A): C 179.140 179.140 178.124 1.016 RESID 370 (A): CA 56.390 56.390 54.828 1.562 RESID 370 (A): CB 20.180 20.180 19.300 0.880 RESID 370 (A): H 8.310 8.310 8.488 -0.178 RESID 371 (K): N 114.270 114.270 119.231 -4.961 RESID 371 (K): HA 3.870 3.870 4.049 -0.179 RESID 371 (K): C 180.460 180.460 178.900 1.560 RESID 371 (K): CA 60.260 60.260 59.115 1.145 RESID 371 (K): CB 32.080 32.080 31.261 0.819 RESID 371 (K): H 7.920 7.920 8.434 -0.514 RESID 372 (R): N 121.090 121.090 120.753 0.337 RESID 372 (R): HA 4.090 4.090 4.086 0.004 RESID 372 (R): C 179.210 179.210 178.537 0.673 RESID 372 (R): CA 59.110 59.110 59.309 -0.199 RESID 372 (R): CB 29.810 29.810 29.475 0.335 RESID 372 (R): H 7.630 7.630 8.286 -0.656 RESID 373 (Q): N 121.420 121.420 119.187 2.233 RESID 373 (Q): HA 4.070 4.070 4.085 -0.015 RESID 373 (Q): C 178.770 178.770 178.365 0.405 RESID 373 (Q): CA 58.850 58.850 58.635 0.215 RESID 373 (Q): CB 28.470 28.470 28.047 0.423 RESID 373 (Q): H 8.500 8.500 7.704 0.796 RESID 374 (L): N 119.830 119.830 121.493 -1.663 RESID 374 (L): HA 4.030 4.030 3.935 0.095 RESID 374 (L): C 178.010 178.010 178.916 -0.906 RESID 374 (L): CA 58.720 58.720 58.715 0.005 RESID 374 (L): CB 42.000 42.000 41.175 0.825 RESID 374 (L): H 8.380 8.380 8.695 -0.315 RESID 375 (Y): N 118.100 118.100 118.687 -0.587 RESID 375 (Y): HA 3.550 3.550 4.076 -0.526 RESID 375 (Y): C 178.640 178.640 178.536 0.104 RESID 375 (Y): CA 62.430 62.430 60.526 1.904 RESID 375 (Y): CB 38.090 38.090 37.614 0.476 RESID 375 (Y): H 7.860 7.860 8.862 -1.002 RESID 376 (S): N 114.880 114.880 114.539 0.341 RESID 376 (S): HA 4.240 4.240 4.055 0.185 RESID 376 (S): C 175.730 175.730 175.798 -0.068 RESID 376 (S): CA 61.560 61.560 61.072 0.488 RESID 376 (S): CB 62.850 62.850 63.161 -0.311 RESID 376 (S): H 8.450 8.450 8.120 0.330 RESID 377 (L): N 120.780 120.780 121.291 -0.511 RESID 377 (L): HA 4.310 4.310 4.156 0.154 RESID 377 (L): C 178.480 178.480 177.640 0.840 RESID 377 (L): CA 57.290 57.290 58.140 -0.850 RESID 377 (L): CB 41.650 41.650 42.637 -0.987 RESID 377 (L): H 7.540 7.540 8.189 -0.649 RESID 378 (I): N 106.340 106.340 114.300 -7.960 RESID 378 (I): HA 4.550 4.550 4.340 0.210 RESID 378 (I): C 174.800 174.800 175.185 -0.385 RESID 378 (I): CA 60.650 60.650 60.687 -0.037 RESID 378 (I): CB 41.060 41.060 38.013 3.047 RESID 378 (I): H 7.430 7.430 8.010 -0.580 RESID 379 (G): N 108.400 108.400 108.684 -0.284 RESID 379 (G): C 173.710 173.710 172.649 1.061 RESID 379 (G): CA 45.810 45.810 44.358 1.452 RESID 379 (G): H 8.210 8.210 7.029 1.181 RESID 380 (Y): N 115.480 115.480 122.572 -7.092 RESID 380 (Y): HA 4.650 4.650 4.608 0.042 RESID 380 (Y): CA 56.490 56.490 56.703 -0.213 RESID 380 (Y): CB 38.090 38.090 41.278 -3.188 RESID 380 (Y): H 6.680 6.680 7.529 -0.849 RESID 381 (A): C 180.600 180.600 178.282 2.318 RESID 381 (A): CA 57.100 57.100 54.735 2.365 RESID 381 (A): CB 18.230 18.230 18.464 -0.234 RESID 382 (S): N 110.810 110.810 113.309 -2.499 RESID 382 (S): C 174.270 174.270 176.491 -2.221 RESID 382 (S): CA 60.100 60.100 60.647 -0.547 RESID 382 (S): CB 62.480 62.480 63.335 -0.855 RESID 382 (S): H 8.660 8.660 7.957 0.703 RESID 383 (L): N 124.270 124.270 122.447 1.823 RESID 383 (L): HA 3.780 3.780 4.191 -0.411 RESID 383 (L): C 176.420 176.420 177.193 -0.773 RESID 383 (L): CA 55.810 55.810 55.849 -0.039 RESID 383 (L): CB 41.350 41.350 41.759 -0.409 RESID 383 (L): H 6.850 6.850 7.599 -0.749 RESID 384 (R): N 113.910 113.910 116.908 -2.998 RESID 384 (R): HA 3.800 3.800 4.002 -0.202 RESID 384 (R): C 174.870 174.870 175.245 -0.375 RESID 384 (R): CA 56.520 56.520 56.646 -0.126 RESID 384 (R): CB 27.490 27.490 28.324 -0.834 RESID 384 (R): H 7.520 7.520 7.726 -0.206 RESID 385 (L): N 124.270 124.270 115.973 8.297 RESID 385 (L): HA 4.730 4.730 4.568 0.162 RESID 385 (L): C 177.320 177.320 176.370 0.950 RESID 385 (L): CA 55.810 55.810 54.683 1.127 RESID 385 (L): CB 42.830 42.830 41.636 1.194 RESID 385 (L): H 8.450 8.450 8.042 0.408 RESID 386 (H): N 125.850 125.850 116.658 9.192 RESID 386 (H): HA 4.860 4.860 4.311 0.549 RESID 386 (H): C 170.390 170.390 172.559 -2.169 RESID 386 (H): CA 55.440 55.440 54.132 1.308 RESID 386 (H): CB 30.370 30.370 31.751 -1.381 RESID 386 (H): H 9.500 9.500 8.229 1.271 RESID 387 (Y): N 118.860 118.860 118.330 0.530 RESID 387 (Y): HA 5.080 5.080 5.028 0.052 RESID 387 (Y): C 176.120 176.120 175.114 1.006 RESID 387 (Y): CA 57.240 57.240 56.634 0.606 RESID 387 (Y): CB 39.280 39.280 39.726 -0.446 RESID 387 (Y): H 8.590 8.590 8.397 0.193 RESID 388 (V): N 124.730 124.730 124.884 -0.154 RESID 388 (V): HA 4.320 4.320 4.550 -0.230 RESID 388 (V): C 175.100 175.100 174.919 0.181 RESID 388 (V): CA 61.030 61.030 60.174 0.856 RESID 388 (V): CB 35.730 35.730 34.186 1.544 RESID 388 (V): H 9.240 9.240 9.058 0.182 RESID 389 (T): N 126.440 126.440 125.991 0.449 RESID 389 (T): HA 4.320 4.320 4.768 -0.448 RESID 389 (T): C 174.200 174.200 174.680 -0.480 RESID 389 (T): CA 62.910 62.910 62.951 -0.041 RESID 389 (T): CB 67.860 67.860 69.013 -1.153 RESID 389 (T): H 9.170 9.170 8.624 0.546 RESID 390 (V): N 127.280 127.280 123.229 4.051 RESID 390 (V): HA 4.150 4.150 4.226 -0.076 RESID 390 (V): C 175.790 175.790 175.846 -0.056 RESID 390 (V): CA 62.600 62.600 63.285 -0.685 RESID 390 (V): CB 32.330 32.330 32.245 0.085 RESID 390 (V): H 8.640 8.640 8.909 -0.269 RESID 391 (K): N 121.760 121.760 119.568 2.192 RESID 391 (K): HA 4.540 4.540 4.650 -0.110 RESID 391 (K): C 174.530 174.530 174.222 0.308 RESID 391 (K): CA 56.500 56.500 55.614 0.886 RESID 391 (K): CB 35.730 35.730 36.120 -0.390 RESID 391 (K): H 7.790 7.790 7.614 0.176 RESID 392 (K): N 127.760 127.760 120.156 7.604 RESID 392 (K): HA 4.540 4.540 4.658 -0.118 RESID 392 (K): CA 54.330 54.330 53.194 1.136 RESID 392 (K): CB 32.270 32.270 32.358 -0.088 RESID 392 (K): H 8.670 8.670 8.240 0.430 RESID 393 (P): C 176.520 176.520 175.962 0.558 RESID 393 (P): CA 63.300 63.300 63.618 -0.318 RESID 393 (P): CB 32.440 32.440 31.648 0.792 RESID 394 (T): N 113.260 113.260 116.064 -2.804 RESID 394 (T): HA 4.660 4.660 4.436 0.224 RESID 394 (T): C 175.030 175.030 174.374 0.656 RESID 394 (T): CA 59.520 59.520 59.336 0.184 RESID 394 (T): CB 72.590 72.590 71.328 1.262 RESID 394 (T): H 8.280 8.280 8.014 0.266 RESID 395 (A): N 121.360 121.360 124.564 -3.204 RESID 395 (A): HA 4.700 4.700 4.069 0.631 RESID 395 (A): C 179.470 179.470 179.062 0.408 RESID 395 (A): CA 54.780 54.780 54.563 0.217 RESID 395 (A): CB 18.550 18.550 18.142 0.408 RESID 395 (A): H 8.580 8.580 8.541 0.039 RESID 396 (V): N 109.710 109.710 113.093 -3.383 RESID 396 (V): HA 4.080 4.080 3.937 0.143 RESID 396 (V): C 177.520 177.520 175.854 1.666 RESID 396 (V): CA 62.400 62.400 64.465 -2.065 RESID 396 (V): CB 32.450 32.450 31.976 0.474 RESID 396 (V): H 7.310 7.310 7.719 -0.409 RESID 397 (D): N 119.200 119.200 117.873 1.327 RESID 397 (D): HA 5.000 5.000 5.027 -0.027 RESID 397 (D): CA 52.100 52.100 51.931 0.169 RESID 397 (D): CB 41.540 41.540 43.447 -1.907 RESID 397 (D): H 7.260 7.260 7.701 -0.441 RESID 398 (P): C 175.030 175.030 175.528 -0.498 RESID 398 (P): CA 63.300 63.300 62.629 0.671 RESID 398 (P): CB 31.360 31.360 30.123 1.237 RESID 399 (N): N 118.240 118.240 118.185 0.055 RESID 399 (N): HA 4.650 4.650 4.916 -0.266 RESID 399 (N): C 174.140 174.140 173.920 0.220 RESID 399 (N): CA 54.110 54.110 52.530 1.580 RESID 399 (N): CB 40.760 40.760 42.094 -1.334 RESID 399 (N): H 7.990 7.990 8.155 -0.165 RESID 400 (S): N 115.380 115.380 115.026 0.354 RESID 400 (S): HA 4.700 4.700 4.865 -0.165 RESID 400 (S): C 172.780 172.780 172.745 0.035 RESID 400 (S): CA 56.480 56.480 57.009 -0.529 RESID 400 (S): CB 65.720 65.720 65.263 0.457 RESID 400 (S): H 8.710 8.710 8.361 0.349 RESID 401 (I): N 120.820 120.820 123.036 -2.216 RESID 401 (I): HA 5.110 5.110 4.594 0.516 RESID 401 (I): C 175.590 175.590 174.217 1.373 RESID 401 (I): CA 60.770 60.770 60.835 -0.065 RESID 401 (I): CB 40.680 40.680 42.612 -1.932 RESID 401 (I): H 8.220 8.220 9.009 -0.789 RESID 402 (V): N 128.350 128.350 124.256 4.094 RESID 402 (V): HA 4.980 4.980 5.165 -0.185 RESID 402 (V): C 174.340 174.340 174.369 -0.029 RESID 402 (V): CA 59.960 59.960 60.143 -0.183 RESID 402 (V): CB 36.210 36.210 36.849 -0.638 RESID 402 (V): H 9.060 9.060 8.738 0.322 RESID 403 (E): N 123.280 123.280 122.714 0.566 RESID 403 (E): HA 4.980 4.980 4.973 0.007 RESID 403 (E): C 174.830 174.830 175.520 -0.690 RESID 403 (E): CA 53.820 53.820 54.600 -0.780 RESID 403 (E): CB 33.200 33.200 32.357 0.843 RESID 403 (E): H 9.110 9.110 9.218 -0.108 RESID 404 (C): N 123.780 123.780 125.974 -2.194 RESID 404 (C): HA 4.080 4.080 5.079 -0.999 RESID 404 (C): C 173.370 173.370 174.530 -1.160 RESID 404 (C): CA 57.970 57.970 58.046 -0.076 RESID 404 (C): CB 26.890 26.890 25.884 1.006 RESID 404 (C): H 8.900 8.900 8.852 0.048 RESID 405 (R): N 128.100 128.100 123.733 4.367 RESID 405 (R): HA 5.400 5.400 5.068 0.332 RESID 405 (R): C 174.830 174.830 175.157 -0.327 RESID 405 (R): CA 54.360 54.360 53.860 0.500 RESID 405 (R): CB 35.440 35.440 31.799 3.641 RESID 405 (R): H 8.840 8.840 7.595 1.245 RESID 406 (V): N 109.230 109.230 112.001 -2.771 RESID 406 (V): HA 4.770 4.770 4.630 0.140 RESID 406 (V): C 179.040 179.040 176.857 2.183 RESID 406 (V): CA 59.890 59.890 59.643 0.247 RESID 406 (V): CB 33.380 33.380 34.955 -1.575 RESID 406 (V): H 7.680 7.680 7.842 -0.162 RESID 407 (G): N 108.330 108.330 111.011 -2.681 RESID 407 (G): C 174.570 174.570 174.832 -0.262 RESID 407 (G): CA 48.020 48.020 47.861 0.159 RESID 407 (G): H 8.440 8.440 9.119 -0.679 RESID 408 (D): N 118.580 118.580 121.984 -3.404 RESID 408 (D): HA 4.570 4.570 4.632 -0.062 RESID 408 (D): C 176.990 176.990 177.508 -0.518 RESID 408 (D): CA 54.140 54.140 53.215 0.925 RESID 408 (D): CB 39.680 39.680 40.844 -1.164 RESID 408 (D): H 7.920 7.920 8.026 -0.106 RESID 409 (G): N 108.240 108.240 108.468 -0.228 RESID 409 (G): C 174.070 174.070 174.224 -0.154 RESID 409 (G): CA 44.930 44.930 45.974 -1.044 RESID 409 (G): H 8.370 8.370 8.721 -0.351 RESID 410 (T): N 119.570 119.570 115.804 3.766 RESID 410 (T): HA 3.990 3.990 4.517 -0.527 RESID 410 (T): C 173.110 173.110 173.469 -0.359 RESID 410 (T): CA 65.630 65.630 62.057 3.573 RESID 410 (T): CB 68.420 68.420 70.941 -2.521 RESID 410 (T): H 8.090 8.090 7.385 0.705 RESID 411 (V): N 127.040 127.040 124.759 2.281 RESID 411 (V): HA 4.020 4.020 4.107 -0.087 RESID 411 (V): C 176.390 176.390 176.401 -0.011 RESID 411 (V): CA 62.690 62.690 62.382 0.308 RESID 411 (V): CB 32.230 32.230 30.975 1.255 RESID 411 (V): H 8.460 8.460 8.515 -0.055 RESID 412 (L): N 128.380 128.380 124.415 3.965 RESID 412 (L): HA 4.350 4.350 4.660 -0.310 RESID 412 (L): C 177.350 177.350 176.581 0.769 RESID 412 (L): CA 55.620 55.620 55.535 0.085 RESID 412 (L): CB 43.140 43.140 42.128 1.012 RESID 412 (L): H 9.260 9.260 8.719 0.541 RESID 413 (G): N 102.380 102.380 104.419 -2.039 RESID 413 (G): C 170.790 170.790 172.849 -2.059 RESID 413 (G): CA 45.240 45.240 44.843 0.397 RESID 413 (G): H 7.250 7.250 7.949 -0.699 RESID 414 (T): N 118.690 118.690 115.894 2.796 RESID 414 (T): HA 5.080 5.080 4.871 0.209 RESID 414 (T): C 173.080 173.080 173.804 -0.724 RESID 414 (T): CA 62.770 62.770 62.012 0.758 RESID 414 (T): CB 70.650 70.650 72.263 -1.613 RESID 414 (T): H 8.610 8.610 8.635 -0.025 RESID 415 (G): N 115.550 115.550 113.058 2.492 RESID 415 (G): C 170.690 170.690 171.514 -0.824 RESID 415 (G): CA 44.020 44.020 45.062 -1.042 RESID 415 (G): H 9.510 9.510 8.995 0.515 RESID 416 (V): N 119.950 119.950 122.381 -2.431 RESID 416 (V): HA 5.310 5.310 4.544 0.766 RESID 416 (V): C 176.260 176.260 175.490 0.770 RESID 416 (V): CA 59.760 59.760 61.163 -1.403 RESID 416 (V): CB 34.900 34.900 34.778 0.122 RESID 416 (V): H 8.000 8.000 8.480 -0.480 RESID 417 (G): N 109.190 109.190 112.683 -3.493 RESID 417 (G): C 172.910 172.910 173.544 -0.634 RESID 417 (G): CA 45.540 45.540 44.288 1.252 RESID 417 (G): H 8.340 8.340 7.918 0.422 RESID 418 (R): N 118.580 118.580 118.993 -0.413 RESID 418 (R): HA 4.370 4.370 3.931 0.439 RESID 418 (R): C 175.000 175.000 175.306 -0.306 RESID 418 (R): CA 57.990 57.990 58.358 -0.368 RESID 418 (R): CB 30.010 30.010 30.507 -0.497 RESID 418 (R): H 8.800 8.800 8.591 0.209 RESID 419 (N): N 110.790 110.790 114.634 -3.844 RESID 419 (N): HA 4.660 4.660 4.848 -0.188 RESID 419 (N): C 174.770 174.770 175.203 -0.433 RESID 419 (N): CA 51.780 51.780 51.400 0.380 RESID 419 (N): CB 40.890 40.890 40.831 0.059 RESID 419 (N): H 7.320 7.320 7.656 -0.336 RESID 420 (I): N 118.080 118.080 120.745 -2.665 RESID 420 (I): HA 3.680 3.680 3.900 -0.220 RESID 420 (I): C 178.110 178.110 177.688 0.422 RESID 420 (I): CA 64.520 64.520 64.270 0.250 RESID 420 (I): CB 38.370 38.370 38.093 0.277 RESID 420 (I): H 8.400 8.400 8.505 -0.105 RESID 421 (K): N 124.600 124.600 122.177 2.423 RESID 421 (K): HA 3.960 3.960 4.259 -0.299 RESID 421 (K): C 179.240 179.240 177.999 1.241 RESID 421 (K): CA 59.780 59.780 59.220 0.560 RESID 421 (K): CB 31.530 31.530 31.536 -0.006 RESID 421 (K): H 8.090 8.090 8.076 0.014 RESID 422 (I): N 119.330 119.330 118.950 0.380 RESID 422 (I): HA 3.730 3.730 3.756 -0.026 RESID 422 (I): C 175.560 175.560 178.018 -2.458 RESID 422 (I): CA 63.350 63.350 62.929 0.421 RESID 422 (I): CB 38.010 38.010 36.287 1.723 RESID 422 (I): H 8.470 8.470 8.116 0.354 RESID 423 (A): N 121.950 121.950 122.653 -0.703 RESID 423 (A): HA 3.600 3.600 4.067 -0.467 RESID 423 (A): C 179.340 179.340 179.413 -0.073 RESID 423 (A): CA 55.940 55.940 55.326 0.614 RESID 423 (A): CB 18.210 18.210 18.305 -0.095 RESID 423 (A): H 8.030 8.030 8.041 -0.011 RESID 424 (G): N 104.130 104.130 108.023 -3.893 RESID 424 (G): C 175.060 175.060 176.034 -0.974 RESID 424 (G): CA 47.320 47.320 46.911 0.409 RESID 424 (G): H 8.000 8.000 7.619 0.382 RESID 425 (I): N 122.450 122.450 123.104 -0.654 RESID 425 (I): HA 3.520 3.520 3.482 0.038 RESID 425 (I): C 178.340 178.340 177.753 0.587 RESID 425 (I): CA 65.450 65.450 65.842 -0.392 RESID 425 (I): CB 37.460 37.460 37.641 -0.180 RESID 425 (I): H 7.600 7.600 8.781 -1.181 RESID 426 (R): N 118.170 118.170 119.476 -1.306 RESID 426 (R): HA 4.100 4.100 3.879 0.221 RESID 426 (R): C 178.540 178.540 178.900 -0.360 RESID 426 (R): CA 59.480 59.480 59.378 0.102 RESID 426 (R): CB 29.490 29.490 29.913 -0.423 RESID 426 (R): H 8.300 8.300 7.916 0.384 RESID 427 (A): N 124.330 124.330 121.603 2.727 RESID 427 (A): HA 3.720 3.720 4.259 -0.539 RESID 427 (A): C 179.140 179.140 179.180 -0.040 RESID 427 (A): CA 55.920 55.920 54.821 1.099 RESID 427 (A): CB 18.220 18.220 18.418 -0.198 RESID 427 (A): H 8.240 8.240 8.313 -0.073 RESID 428 (A): N 120.240 120.240 122.137 -1.897 RESID 428 (A): HA 4.130 4.130 4.035 0.095 RESID 428 (A): C 179.370 179.370 179.931 -0.561 RESID 428 (A): CA 55.020 55.020 55.204 -0.184 RESID 428 (A): CB 17.630 17.630 17.948 -0.318 RESID 428 (A): H 7.720 7.720 8.586 -0.866 RESID 429 (E): N 117.580 117.580 118.244 -0.664 RESID 429 (E): HA 3.800 3.800 3.935 -0.135 RESID 429 (E): C 179.570 179.570 178.599 0.971 RESID 429 (E): CA 59.790 59.790 59.940 -0.150 RESID 429 (E): CB 29.950 29.950 29.561 0.389 RESID 429 (E): H 8.730 8.730 8.323 0.407 RESID 430 (N): N 117.240 117.240 118.540 -1.300 RESID 430 (N): HA 4.530 4.530 4.323 0.207 RESID 430 (N): C 178.710 178.710 177.611 1.099 RESID 430 (N): CA 56.220 56.220 56.374 -0.154 RESID 430 (N): CB 38.690 38.690 38.525 0.165 RESID 430 (N): H 8.260 8.260 8.295 -0.035 RESID 431 (A): N 126.170 126.170 121.912 4.258 RESID 431 (A): HA 4.200 4.200 4.335 -0.135 RESID 431 (A): C 178.970 178.970 180.576 -1.606 RESID 431 (A): CA 55.360 55.360 54.654 0.706 RESID 431 (A): CB 19.410 19.410 18.588 0.822 RESID 431 (A): H 8.160 8.160 8.534 -0.374 RESID 432 (L): N 114.310 114.310 119.191 -4.881 RESID 432 (L): HA 3.960 3.960 4.123 -0.163 RESID 432 (L): C 177.480 177.480 177.829 -0.349 RESID 432 (L): CA 56.770 56.770 57.238 -0.468 RESID 432 (L): CB 42.260 42.260 42.135 0.125 RESID 432 (L): H 7.980 7.980 8.093 -0.113 RESID 433 (R): N 115.000 115.000 114.887 0.113 RESID 433 (R): HA 4.190 4.190 4.141 0.049 RESID 433 (R): C 176.650 176.650 176.682 -0.032 RESID 433 (R): CA 56.970 56.970 55.822 1.148 RESID 433 (R): CB 30.880 30.880 29.305 1.575 RESID 433 (R): H 7.250 7.250 8.286 -1.036 RESID 434 (D): N 120.660 120.660 121.712 -1.052 RESID 434 (D): HA 4.790 4.790 4.810 -0.020 RESID 434 (D): C 175.060 175.060 175.850 -0.790 RESID 434 (D): CA 52.350 52.350 53.789 -1.439 RESID 434 (D): CB 39.590 39.590 41.052 -1.462 RESID 434 (D): H 7.700 7.700 7.545 0.155 RESID 435 (K): N 122.980 122.980 127.924 -4.944 RESID 435 (K): HA 3.890 3.890 4.001 -0.111 RESID 435 (K): C 178.510 178.510 178.005 0.505 RESID 435 (K): CA 59.480 59.480 59.964 -0.484 RESID 435 (K): CB 32.430 32.430 32.788 -0.358 RESID 435 (K): H 7.840 7.840 8.381 -0.541 RESID 436 (K): N 118.400 118.400 119.382 -0.982 RESID 436 (K): HA 4.140 4.140 3.969 0.171 RESID 436 (K): C 179.540 179.540 178.887 0.653 RESID 436 (K): CA 59.230 59.230 59.602 -0.373 RESID 436 (K): CB 32.180 32.180 31.542 0.638 RESID 436 (K): H 8.180 8.180 8.463 -0.283 RESID 437 (M): N 121.870 121.870 116.205 5.665 RESID 437 (M): HA 4.280 4.280 4.120 0.160 RESID 437 (M): C 178.410 178.410 178.157 0.253 RESID 437 (M): CA 58.080 58.080 58.442 -0.362 RESID 437 (M): CB 31.590 31.590 31.832 -0.242 RESID 437 (M): H 7.560 7.560 7.540 0.020 RESID 438 (L): N 119.120 119.120 122.521 -3.401 RESID 438 (L): HA 4.060 4.060 3.972 0.088 RESID 438 (L): C 179.670 179.670 178.737 0.933 RESID 438 (L): CA 58.220 58.220 59.915 -1.695 RESID 438 (L): CB 41.910 41.910 41.684 0.226 RESID 438 (L): H 8.230 8.230 7.868 0.362 RESID 439 (D): N 118.070 118.070 117.339 0.731 RESID 439 (D): HA 4.360 4.360 4.413 -0.053 RESID 439 (D): C 178.110 178.110 178.670 -0.560 RESID 439 (D): CA 57.430 57.430 57.163 0.267 RESID 439 (D): CB 41.390 41.390 40.765 0.625 RESID 439 (D): H 8.170 8.170 8.713 -0.543 RESID 440 (F): N 119.700 119.700 121.689 -1.989 RESID 440 (F): HA 4.060 4.060 4.165 -0.105 RESID 440 (F): C 178.610 178.610 177.206 1.404 RESID 440 (F): CA 61.840 61.840 61.173 0.667 RESID 440 (F): CB 38.680 38.680 38.985 -0.305 RESID 440 (F): H 7.710 7.710 7.333 0.377 RESID 441 (Y): N 117.670 117.670 118.789 -1.119 RESID 441 (Y): HA 4.080 4.080 4.236 -0.156 RESID 441 (Y): C 178.510 178.510 178.059 0.451 RESID 441 (Y): CA 63.310 63.310 61.226 2.084 RESID 441 (Y): CB 38.200 38.200 37.365 0.835 RESID 441 (Y): H 8.290 8.290 8.789 -0.499 RESID 442 (A): N 124.830 124.830 121.589 3.241 RESID 442 (A): HA 4.180 4.180 3.736 0.444 RESID 442 (A): C 181.130 181.130 179.392 1.738 RESID 442 (A): CA 55.930 55.930 55.576 0.354 RESID 442 (A): CB 18.220 18.220 18.174 0.046 RESID 442 (A): H 9.030 9.030 9.005 0.025 RESID 443 (K): N 119.030 119.030 117.807 1.223 RESID 443 (K): HA 3.960 3.960 3.828 0.132 RESID 443 (K): C 179.040 179.040 179.188 -0.148 RESID 443 (K): CA 59.040 59.040 59.090 -0.050 RESID 443 (K): CB 32.370 32.370 31.599 0.771 RESID 443 (K): H 7.830 7.830 7.730 0.100 RESID 444 (Q): N 119.520 119.520 118.988 0.532 RESID 444 (Q): HA 3.970 3.970 4.015 -0.045 RESID 444 (Q): C 178.210 178.210 177.954 0.256 RESID 444 (Q): CA 58.470 58.470 58.520 -0.050 RESID 444 (Q): CB 28.910 28.910 28.745 0.165 RESID 444 (Q): H 7.520 7.520 7.813 -0.293 RESID 445 (R): N 119.400 119.400 119.097 0.303 RESID 445 (R): HA 3.990 3.990 3.876 0.114 RESID 445 (R): C 177.580 177.580 178.489 -0.909 RESID 445 (R): CA 59.490 59.490 58.197 1.293 RESID 445 (R): CB 29.770 29.770 29.302 0.468 RESID 445 (R): H 8.090 8.090 8.183 -0.093 RESID 446 (A): N 119.780 119.780 119.579 0.201 RESID 446 (A): HA 4.100 4.100 4.274 -0.174 RESID 446 (A): C 175.460 175.460 178.608 -3.148 RESID 446 (A): CA 53.520 53.520 53.705 -0.185 RESID 446 (A): CB 18.500 18.500 18.677 -0.177 RESID 446 (A): H 7.510 7.510 7.586 -0.076 RESID 447 (A): N 119.620 119.620 121.702 -2.082 RESID 447 (A): HA 4.230 4.230 4.415 -0.185 RESID 447 (A): C 177.420 177.420 177.403 0.017 RESID 447 (A): CA 52.270 52.270 51.487 0.783 RESID 447 (A): CB 19.090 19.090 18.220 0.870 RESID 447 (A): H 7.310 7.310 7.505 -0.195 RESID 448 (I): N 121.060 121.060 121.416 -0.356 RESID 448 (I): HA 4.240 4.240 4.002 0.238 RESID 448 (I): CA 58.960 58.960 59.795 -0.835 RESID 448 (I): CB 38.010 38.010 38.339 -0.329 RESID 448 (I): H 7.300 7.300 7.146 0.154 RESID 449 (P): C 176.990 176.990 176.857 0.133 RESID 449 (P): CA 63.100 63.100 64.435 -1.335 RESID 449 (P): CB 31.940 31.940 32.245 -0.305 RESID 450 (R): N 121.790 121.790 118.564 3.226 RESID 450 (R): HA 4.360 4.360 4.488 -0.128 RESID 450 (R): C 176.560 176.560 174.789 1.771 RESID 450 (R): CA 56.220 56.220 56.464 -0.244 RESID 450 (R): CB 30.860 30.860 31.750 -0.890 RESID 450 (R): H 8.400 8.400 7.858 0.542 RESID 451 (S): N 116.620 116.620 120.514 -3.894 RESID 451 (S): HA 4.570 4.570 4.585 -0.014 RESID 451 (S): C 174.470 174.470 174.274 0.196 RESID 451 (S): CA 58.490 58.490 57.415 1.075 RESID 451 (S): CB 63.810 63.810 63.044 0.766 RESID 451 (S): H 8.330 8.330 8.466 -0.136 RESID 452 (E): N 123.060 123.060 119.786 3.274 RESID 452 (E): HA 4.400 4.400 3.977 0.423 RESID 452 (E): C 175.560 175.560 176.365 -0.805 RESID 452 (E): CA 56.590 56.590 58.360 -1.770 RESID 452 (E): CB 30.340 30.340 28.757 1.583 RESID 452 (E): H 8.390 8.390 8.633 -0.243 N HA C CA CB H RESID 366 (L): 1.247 -0.276 0.213 2.900 -0.326 0.421 RESID 367 (D): 2.849 0.202 -0.180 -1.329 -0.808 0.054 RESID 368 (M): 3.752 0.023 0.103 -1.409 -1.954 0.056 RESID 369 (N): 1.298 -0.248 1.740 0.324 1.049 -0.115 RESID 370 (A): -3.770 -0.188 1.016 1.562 0.880 -0.178 RESID 371 (K): -4.961 -0.179 1.560 1.145 0.819 -0.514 RESID 372 (R): 0.337 0.004 0.673 -0.199 0.335 -0.656 RESID 373 (Q): 2.233 -0.015 0.405 0.215 0.423 0.796 RESID 374 (L): -1.663 0.095 -0.906 0.005 0.825 -0.315 RESID 375 (Y): -0.587 -0.526 0.104 1.904 0.476 -1.002 RESID 376 (S): 0.341 0.185 -0.068 0.488 -0.311 0.330 RESID 377 (L): -0.511 0.154 0.840 -0.850 -0.987 -0.649 RESID 378 (I): -7.960 0.210 -0.385 -0.037 3.047 -0.580 RESID 379 (G): -0.284 ----- 1.061 1.452 ----- 1.181 RESID 380 (Y): -7.092 0.042 ----- -0.213 -3.188 -0.849 RESID 381 (A): ----- ----- 2.318 2.365 -0.234 ----- RESID 382 (S): -2.499 ----- -2.221 -0.547 -0.855 0.703 RESID 383 (L): 1.823 -0.411 -0.773 -0.039 -0.409 -0.749 RESID 384 (R): -2.998 -0.202 -0.375 -0.126 -0.834 -0.206 RESID 385 (L): 8.297 0.162 0.950 1.127 1.194 0.408 RESID 386 (H): 9.192 0.549 -2.169 1.308 -1.381 1.271 RESID 387 (Y): 0.530 0.052 1.006 0.606 -0.446 0.193 RESID 388 (V): -0.154 -0.230 0.181 0.856 1.544 0.182 RESID 389 (T): 0.449 -0.448 -0.480 -0.041 -1.153 0.546 RESID 390 (V): 4.051 -0.076 -0.056 -0.685 0.085 -0.269 RESID 391 (K): 2.192 -0.110 0.308 0.886 -0.390 0.176 RESID 392 (K): 7.604 -0.118 ----- 1.136 -0.088 0.430 RESID 393 (P): ----- ----- 0.558 -0.318 0.792 ----- RESID 394 (T): -2.804 0.224 0.656 0.184 1.262 0.266 RESID 395 (A): -3.204 0.631 0.408 0.217 0.408 0.039 RESID 396 (V): -3.383 0.143 1.666 -2.065 0.474 -0.409 RESID 397 (D): 1.327 -0.027 ----- 0.169 -1.907 -0.441 RESID 398 (P): ----- ----- -0.498 0.671 1.237 ----- RESID 399 (N): 0.055 -0.266 0.220 1.580 -1.334 -0.165 RESID 400 (S): 0.354 -0.165 0.035 -0.529 0.457 0.349 RESID 401 (I): -2.216 0.516 1.373 -0.065 -1.932 -0.789 RESID 402 (V): 4.094 -0.185 -0.029 -0.183 -0.638 0.322 RESID 403 (E): 0.566 0.007 -0.690 -0.780 0.843 -0.108 RESID 404 (C): -2.194 -0.999 -1.160 -0.076 1.006 0.048 RESID 405 (R): 4.367 0.332 -0.327 0.500 3.641 1.245 RESID 406 (V): -2.771 0.140 2.183 0.247 -1.575 -0.162 RESID 407 (G): -2.681 ----- -0.262 0.159 ----- -0.679 RESID 408 (D): -3.404 -0.062 -0.518 0.925 -1.164 -0.106 RESID 409 (G): -0.228 ----- -0.154 -1.044 ----- -0.351 RESID 410 (T): 3.766 -0.527 -0.359 3.573 -2.521 0.705 RESID 411 (V): 2.281 -0.087 -0.011 0.308 1.255 -0.055 RESID 412 (L): 3.965 -0.310 0.769 0.085 1.012 0.541 RESID 413 (G): -2.039 ----- -2.059 0.397 ----- -0.699 RESID 414 (T): 2.796 0.209 -0.724 0.758 -1.613 -0.025 RESID 415 (G): 2.492 ----- -0.824 -1.042 ----- 0.515 RESID 416 (V): -2.431 0.766 0.770 -1.403 0.122 -0.480 RESID 417 (G): -3.493 ----- -0.634 1.252 ----- 0.422 RESID 418 (R): -0.413 0.439 -0.306 -0.368 -0.497 0.209 RESID 419 (N): -3.844 -0.188 -0.433 0.380 0.059 -0.336 RESID 420 (I): -2.665 -0.220 0.422 0.250 0.277 -0.105 RESID 421 (K): 2.423 -0.299 1.241 0.560 -0.006 0.014 RESID 422 (I): 0.380 -0.026 -2.458 0.421 1.723 0.354 RESID 423 (A): -0.703 -0.467 -0.073 0.614 -0.095 -0.011 RESID 424 (G): -3.893 ----- -0.974 0.409 ----- 0.382 RESID 425 (I): -0.654 0.038 0.587 -0.392 -0.180 -1.181 RESID 426 (R): -1.306 0.221 -0.360 0.102 -0.423 0.384 RESID 427 (A): 2.727 -0.539 -0.040 1.099 -0.198 -0.073 RESID 428 (A): -1.897 0.095 -0.561 -0.184 -0.318 -0.866 RESID 429 (E): -0.664 -0.135 0.971 -0.150 0.389 0.407 RESID 430 (N): -1.300 0.207 1.099 -0.154 0.165 -0.035 RESID 431 (A): 4.258 -0.135 -1.606 0.706 0.822 -0.374 RESID 432 (L): -4.881 -0.163 -0.349 -0.468 0.125 -0.113 RESID 433 (R): 0.113 0.049 -0.032 1.148 1.575 -1.036 RESID 434 (D): -1.052 -0.020 -0.790 -1.439 -1.462 0.155 RESID 435 (K): -4.944 -0.111 0.505 -0.484 -0.358 -0.541 RESID 436 (K): -0.982 0.171 0.653 -0.373 0.638 -0.283 RESID 437 (M): 5.665 0.160 0.253 -0.362 -0.242 0.020 RESID 438 (L): -3.401 0.088 0.933 -1.695 0.226 0.362 RESID 439 (D): 0.731 -0.053 -0.560 0.267 0.625 -0.543 RESID 440 (F): -1.989 -0.105 1.404 0.667 -0.305 0.377 RESID 441 (Y): -1.119 -0.156 0.451 2.084 0.835 -0.499 RESID 442 (A): 3.241 0.444 1.738 0.354 0.046 0.025 RESID 443 (K): 1.223 0.132 -0.148 -0.050 0.771 0.100 RESID 444 (Q): 0.532 -0.045 0.256 -0.050 0.165 -0.293 RESID 445 (R): 0.303 0.114 -0.909 1.293 0.468 -0.093 RESID 446 (A): 0.201 -0.174 -3.148 -0.185 -0.177 -0.076 RESID 447 (A): -2.082 -0.185 0.017 0.783 0.870 -0.195 RESID 448 (I): -0.356 0.238 ----- -0.835 -0.329 0.154 RESID 449 (P): ----- ----- 0.133 -1.335 -0.305 ----- RESID 450 (R): 3.226 -0.128 1.771 -0.244 -0.890 0.542 RESID 451 (S): -3.894 -0.014 0.196 1.075 0.766 -0.136 RESID 452 (E): 3.274 0.423 -0.805 -1.770 1.583 -0.243 DATA CS_STAT_INFO N RMS: 3.188 ppm Count: 83 Average Difference: 0.058 +/- 3.206 ppm DATA CS_STAT_INFO HA RMS: 0.359 ppm Count: 89 Average Difference: 0.035 +/- 0.360 ppm DATA CS_STAT_INFO C RMS: 1.011 ppm Count: 84 Average Difference: -0.061 +/- 1.015 ppm DATA CS_STAT_INFO CA RMS: 1.004 ppm Count: 88 Average Difference: -0.205 +/- 0.988 ppm DATA CS_STAT_INFO CB RMS: 1.105 ppm Count: 81 Average Difference: -0.046 +/- 1.111 ppm DATA CS_STAT_INFO HN RMS: 0.497 ppm Count: 83 Average Difference: 0.035 +/- 0.499 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 365 (S): C 174.340 174.340 173.713 0.627 RESID 365 (S): CA 58.460 58.460 57.377 1.083 RESID 365 (S): CB 63.780 63.780 64.837 -1.057 RESID 366 (L): N 124.110 124.110 123.724 0.386 RESID 366 (L): HA 4.430 4.430 4.625 -0.195 RESID 366 (L): C 176.490 176.490 176.416 0.074 RESID 366 (L): CA 55.810 55.810 54.950 0.860 RESID 366 (L): CB 43.060 43.060 43.407 -0.347 RESID 366 (L): H 8.320 8.320 8.566 -0.246 RESID 367 (D): N 122.580 122.580 121.519 1.061 RESID 367 (D): HA 4.710 4.710 4.821 -0.111 RESID 367 (D): C 176.160 176.160 176.114 0.046 RESID 367 (D): CA 53.960 53.960 53.431 0.529 RESID 367 (D): CB 40.420 40.420 42.288 -1.868 RESID 367 (D): H 8.440 8.440 8.496 -0.056 RESID 368 (M): N 121.430 121.430 118.883 2.547 RESID 368 (M): HA 4.420 4.420 4.640 -0.220 RESID 368 (M): C 176.420 176.420 176.477 -0.057 RESID 368 (M): CA 55.440 55.440 56.513 -1.073 RESID 368 (M): CB 31.950 31.950 33.518 -1.568 RESID 368 (M): H 8.260 8.260 8.280 -0.020 RESID 369 (N): N 118.940 118.940 118.398 0.542 RESID 369 (N): HA 4.710 4.710 4.952 -0.242 RESID 369 (N): C 176.220 176.220 174.468 1.752 RESID 369 (N): CA 52.850 52.850 53.001 -0.151 RESID 369 (N): CB 39.300 39.300 39.764 -0.464 RESID 369 (N): H 8.250 8.250 8.130 0.120 RESID 370 (A): N 122.770 122.770 126.310 -3.540 RESID 370 (A): HA 3.970 3.970 4.161 -0.191 RESID 370 (A): C 179.140 179.140 178.169 0.971 RESID 370 (A): CA 56.390 56.390 54.707 1.683 RESID 370 (A): CB 20.180 20.180 19.279 0.902 RESID 370 (A): H 8.310 8.310 8.479 -0.169 RESID 371 (K): N 114.270 114.270 119.287 -5.017 RESID 371 (K): HA 3.870 3.870 4.140 -0.270 RESID 371 (K): C 180.460 180.460 178.666 1.794 RESID 371 (K): CA 60.260 60.260 58.547 1.713 RESID 371 (K): CB 32.080 32.080 31.661 0.419 RESID 371 (K): H 7.920 7.920 8.441 -0.521 RESID 372 (R): N 121.090 121.090 120.636 0.454 RESID 372 (R): HA 4.090 4.090 4.286 -0.196 RESID 372 (R): C 179.210 179.210 178.284 0.926 RESID 372 (R): CA 59.110 59.110 58.697 0.413 RESID 372 (R): CB 29.810 29.810 29.716 0.094 RESID 372 (R): H 7.630 7.630 8.152 -0.522 RESID 373 (Q): N 121.420 121.420 120.159 1.261 RESID 373 (Q): HA 4.070 4.070 4.071 -0.001 RESID 373 (Q): C 178.770 178.770 178.464 0.306 RESID 373 (Q): CA 58.850 58.850 59.199 -0.349 RESID 373 (Q): CB 28.470 28.470 28.452 0.018 RESID 373 (Q): H 8.500 8.500 7.802 0.698 RESID 374 (L): N 119.830 119.830 120.705 -0.875 RESID 374 (L): HA 4.030 4.030 4.050 -0.020 RESID 374 (L): C 178.010 178.010 178.589 -0.579 RESID 374 (L): CA 58.720 58.720 58.559 0.161 RESID 374 (L): CB 42.000 42.000 41.287 0.713 RESID 374 (L): H 8.380 8.380 8.914 -0.534 RESID 375 (Y): N 118.100 118.100 119.090 -0.990 RESID 375 (Y): HA 3.550 3.550 4.088 -0.538 RESID 375 (Y): C 178.640 178.640 178.680 -0.040 RESID 375 (Y): CA 62.430 62.430 60.493 1.937 RESID 375 (Y): CB 38.090 38.090 37.764 0.326 RESID 375 (Y): H 7.860 7.860 7.879 -0.019 RESID 376 (S): N 114.880 114.880 114.165 0.715 RESID 376 (S): HA 4.240 4.240 4.065 0.175 RESID 376 (S): C 175.730 175.730 175.942 -0.212 RESID 376 (S): CA 61.560 61.560 60.946 0.614 RESID 376 (S): CB 62.850 62.850 63.200 -0.350 RESID 376 (S): H 8.450 8.450 7.838 0.612 RESID 377 (L): N 120.780 120.780 121.428 -0.648 RESID 377 (L): HA 4.310 4.310 4.084 0.226 RESID 377 (L): C 178.480 178.480 177.924 0.556 RESID 377 (L): CA 57.290 57.290 58.119 -0.829 RESID 377 (L): CB 41.650 41.650 42.459 -0.809 RESID 377 (L): H 7.540 7.540 8.078 -0.538 RESID 378 (I): N 106.340 106.340 112.756 -6.416 RESID 378 (I): HA 4.550 4.550 4.231 0.319 RESID 378 (I): C 174.800 174.800 176.627 -1.827 RESID 378 (I): CA 60.650 60.650 61.942 -1.292 RESID 378 (I): CB 41.060 41.060 39.713 1.347 RESID 378 (I): H 7.430 7.430 7.832 -0.402 RESID 379 (G): N 108.400 108.400 109.016 -0.616 RESID 379 (G): C 173.710 173.710 172.766 0.944 RESID 379 (G): CA 45.810 45.810 46.010 -0.200 RESID 379 (G): H 8.210 8.210 7.645 0.565 RESID 380 (Y): N 115.480 115.480 121.705 -6.225 RESID 380 (Y): HA 4.650 4.650 4.426 0.224 RESID 380 (Y): CA 56.490 56.490 57.075 -0.585 RESID 380 (Y): CB 38.090 38.090 41.081 -2.991 RESID 380 (Y): H 6.680 6.680 7.795 -1.115 RESID 381 (A): C 180.600 180.600 177.515 3.085 RESID 381 (A): CA 57.100 57.100 54.598 2.502 RESID 381 (A): CB 18.230 18.230 19.034 -0.804 RESID 382 (S): N 110.810 110.810 111.922 -1.112 RESID 382 (S): C 174.270 174.270 175.188 -0.918 RESID 382 (S): CA 60.100 60.100 60.369 -0.269 RESID 382 (S): CB 62.480 62.480 63.522 -1.042 RESID 382 (S): H 8.660 8.660 8.103 0.557 RESID 383 (L): N 124.270 124.270 123.086 1.184 RESID 383 (L): HA 3.780 3.780 4.262 -0.482 RESID 383 (L): C 176.420 176.420 176.522 -0.102 RESID 383 (L): CA 55.810 55.810 55.500 0.310 RESID 383 (L): CB 41.350 41.350 42.056 -0.706 RESID 383 (L): H 6.850 6.850 8.514 -1.664 RESID 384 (R): N 113.910 113.910 117.288 -3.378 RESID 384 (R): HA 3.800 3.800 4.018 -0.218 RESID 384 (R): C 174.870 174.870 175.205 -0.335 RESID 384 (R): CA 56.520 56.520 56.828 -0.308 RESID 384 (R): CB 27.490 27.490 28.342 -0.852 RESID 384 (R): H 7.520 7.520 7.904 -0.384 RESID 385 (L): N 124.270 124.270 115.650 8.620 RESID 385 (L): HA 4.730 4.730 4.647 0.083 RESID 385 (L): C 177.320 177.320 176.897 0.423 RESID 385 (L): CA 55.810 55.810 54.410 1.400 RESID 385 (L): CB 42.830 42.830 41.841 0.989 RESID 385 (L): H 8.450 8.450 7.988 0.462 RESID 386 (H): N 125.850 125.850 117.340 8.510 RESID 386 (H): HA 4.860 4.860 4.310 0.550 RESID 386 (H): C 170.390 170.390 172.756 -2.366 RESID 386 (H): CA 55.440 55.440 54.231 1.209 RESID 386 (H): CB 30.370 30.370 32.006 -1.636 RESID 386 (H): H 9.500 9.500 8.012 1.488 RESID 387 (Y): N 118.860 118.860 118.815 0.045 RESID 387 (Y): HA 5.080 5.080 4.904 0.176 RESID 387 (Y): C 176.120 176.120 175.197 0.923 RESID 387 (Y): CA 57.240 57.240 56.847 0.393 RESID 387 (Y): CB 39.280 39.280 39.956 -0.676 RESID 387 (Y): H 8.590 8.590 8.311 0.279 RESID 388 (V): N 124.730 124.730 123.498 1.232 RESID 388 (V): HA 4.320 4.320 4.614 -0.294 RESID 388 (V): C 175.100 175.100 174.581 0.519 RESID 388 (V): CA 61.030 61.030 59.873 1.157 RESID 388 (V): CB 35.730 35.730 35.614 0.116 RESID 388 (V): H 9.240 9.240 8.584 0.656 RESID 389 (T): N 126.440 126.440 125.097 1.343 RESID 389 (T): HA 4.320 4.320 4.945 -0.625 RESID 389 (T): C 174.200 174.200 174.529 -0.329 RESID 389 (T): CA 62.910 62.910 61.707 1.203 RESID 389 (T): CB 67.860 67.860 69.177 -1.317 RESID 389 (T): H 9.170 9.170 8.546 0.624 RESID 390 (V): N 127.280 127.280 125.410 1.870 RESID 390 (V): HA 4.150 4.150 4.162 -0.012 RESID 390 (V): C 175.790 175.790 175.988 -0.198 RESID 390 (V): CA 62.600 62.600 63.613 -1.013 RESID 390 (V): CB 32.330 32.330 32.249 0.081 RESID 390 (V): H 8.640 8.640 8.530 0.110 RESID 391 (K): N 121.760 121.760 119.148 2.612 RESID 391 (K): HA 4.540 4.540 4.680 -0.140 RESID 391 (K): C 174.530 174.530 174.305 0.225 RESID 391 (K): CA 56.500 56.500 55.497 1.003 RESID 391 (K): CB 35.730 35.730 36.023 -0.292 RESID 391 (K): H 7.790 7.790 7.546 0.244 RESID 392 (K): N 127.760 127.760 119.260 8.500 RESID 392 (K): HA 4.540 4.540 4.631 -0.091 RESID 392 (K): CA 54.330 54.330 53.067 1.263 RESID 392 (K): CB 32.270 32.270 32.543 -0.273 RESID 392 (K): H 8.670 8.670 8.284 0.386 RESID 393 (P): C 176.520 176.520 176.095 0.425 RESID 393 (P): CA 63.300 63.300 63.191 0.109 RESID 393 (P): CB 32.440 32.440 31.587 0.853 RESID 394 (T): N 113.260 113.260 115.693 -2.433 RESID 394 (T): HA 4.660 4.660 4.419 0.241 RESID 394 (T): C 175.030 175.030 174.273 0.757 RESID 394 (T): CA 59.520 59.520 59.442 0.078 RESID 394 (T): CB 72.590 72.590 71.339 1.251 RESID 394 (T): H 8.280 8.280 8.169 0.111 RESID 395 (A): N 121.360 121.360 125.432 -4.072 RESID 395 (A): HA 4.700 4.700 4.188 0.512 RESID 395 (A): C 179.470 179.470 179.088 0.382 RESID 395 (A): CA 54.780 54.780 54.416 0.364 RESID 395 (A): CB 18.550 18.550 18.487 0.063 RESID 395 (A): H 8.580 8.580 8.542 0.038 RESID 396 (V): N 109.710 109.710 112.359 -2.649 RESID 396 (V): HA 4.080 4.080 3.959 0.121 RESID 396 (V): C 177.520 177.520 175.835 1.685 RESID 396 (V): CA 62.400 62.400 64.043 -1.643 RESID 396 (V): CB 32.450 32.450 32.067 0.383 RESID 396 (V): H 7.310 7.310 7.659 -0.349 RESID 397 (D): N 119.200 119.200 118.840 0.360 RESID 397 (D): HA 5.000 5.000 5.077 -0.077 RESID 397 (D): CA 52.100 52.100 52.072 0.028 RESID 397 (D): CB 41.540 41.540 43.715 -2.175 RESID 397 (D): H 7.260 7.260 7.864 -0.604 RESID 398 (P): C 175.030 175.030 175.375 -0.345 RESID 398 (P): CA 63.300 63.300 62.562 0.738 RESID 398 (P): CB 31.360 31.360 29.890 1.470 RESID 399 (N): N 118.240 118.240 117.856 0.384 RESID 399 (N): HA 4.650 4.650 4.882 -0.232 RESID 399 (N): C 174.140 174.140 173.913 0.227 RESID 399 (N): CA 54.110 54.110 52.158 1.952 RESID 399 (N): CB 40.760 40.760 41.751 -0.991 RESID 399 (N): H 7.990 7.990 7.985 0.005 RESID 400 (S): N 115.380 115.380 115.212 0.168 RESID 400 (S): HA 4.700 4.700 4.902 -0.202 RESID 400 (S): C 172.780 172.780 172.611 0.169 RESID 400 (S): CA 56.480 56.480 56.764 -0.284 RESID 400 (S): CB 65.720 65.720 65.636 0.084 RESID 400 (S): H 8.710 8.710 8.768 -0.058 RESID 401 (I): N 120.820 120.820 124.533 -3.713 RESID 401 (I): HA 5.110 5.110 4.407 0.703 RESID 401 (I): C 175.590 175.590 174.769 0.821 RESID 401 (I): CA 60.770 60.770 60.600 0.170 RESID 401 (I): CB 40.680 40.680 41.812 -1.132 RESID 401 (I): H 8.220 8.220 8.810 -0.590 RESID 402 (V): N 128.350 128.350 124.084 4.266 RESID 402 (V): HA 4.980 4.980 5.269 -0.289 RESID 402 (V): C 174.340 174.340 174.294 0.046 RESID 402 (V): CA 59.960 59.960 60.709 -0.749 RESID 402 (V): CB 36.210 36.210 36.787 -0.577 RESID 402 (V): H 9.060 9.060 8.511 0.549 RESID 403 (E): N 123.280 123.280 124.054 -0.774 RESID 403 (E): HA 4.980 4.980 5.113 -0.133 RESID 403 (E): C 174.830 174.830 175.748 -0.918 RESID 403 (E): CA 53.820 53.820 54.429 -0.609 RESID 403 (E): CB 33.200 33.200 32.117 1.083 RESID 403 (E): H 9.110 9.110 8.837 0.273 RESID 404 (C): N 123.780 123.780 126.699 -2.919 RESID 404 (C): HA 4.080 4.080 4.832 -0.752 RESID 404 (C): C 173.370 173.370 174.680 -1.310 RESID 404 (C): CA 57.970 57.970 59.458 -1.488 RESID 404 (C): CB 26.890 26.890 27.302 -0.412 RESID 404 (C): H 8.900 8.900 8.781 0.119 RESID 405 (R): N 128.100 128.100 124.267 3.833 RESID 405 (R): HA 5.400 5.400 5.067 0.333 RESID 405 (R): C 174.830 174.830 175.532 -0.702 RESID 405 (R): CA 54.360 54.360 54.652 -0.292 RESID 405 (R): CB 35.440 35.440 31.838 3.602 RESID 405 (R): H 8.840 8.840 7.751 1.089 RESID 406 (V): N 109.230 109.230 111.717 -2.487 RESID 406 (V): HA 4.770 4.770 4.519 0.251 RESID 406 (V): C 179.040 179.040 176.693 2.347 RESID 406 (V): CA 59.890 59.890 60.027 -0.137 RESID 406 (V): CB 33.380 33.380 34.907 -1.527 RESID 406 (V): H 7.680 7.680 7.865 -0.185 RESID 407 (G): N 108.330 108.330 111.163 -2.833 RESID 407 (G): C 174.570 174.570 174.887 -0.317 RESID 407 (G): CA 48.020 48.020 47.733 0.287 RESID 407 (G): H 8.440 8.440 8.975 -0.535 RESID 408 (D): N 118.580 118.580 120.519 -1.939 RESID 408 (D): HA 4.570 4.570 4.553 0.017 RESID 408 (D): C 176.990 176.990 177.227 -0.237 RESID 408 (D): CA 54.140 54.140 53.858 0.282 RESID 408 (D): CB 39.680 39.680 40.992 -1.312 RESID 408 (D): H 7.920 7.920 7.992 -0.072 RESID 409 (G): N 108.240 108.240 108.002 0.238 RESID 409 (G): C 174.070 174.070 174.614 -0.544 RESID 409 (G): CA 44.930 44.930 46.057 -1.127 RESID 409 (G): H 8.370 8.370 8.563 -0.193 RESID 410 (T): N 119.570 119.570 116.076 3.494 RESID 410 (T): HA 3.990 3.990 4.560 -0.570 RESID 410 (T): C 173.110 173.110 173.698 -0.588 RESID 410 (T): CA 65.630 65.630 61.167 4.463 RESID 410 (T): CB 68.420 68.420 70.784 -2.365 RESID 410 (T): H 8.090 8.090 7.424 0.666 RESID 411 (V): N 127.040 127.040 124.236 2.804 RESID 411 (V): HA 4.020 4.020 4.128 -0.108 RESID 411 (V): C 176.390 176.390 176.077 0.313 RESID 411 (V): CA 62.690 62.690 62.581 0.109 RESID 411 (V): CB 32.230 32.230 31.228 1.002 RESID 411 (V): H 8.460 8.460 8.544 -0.084 RESID 412 (L): N 128.380 128.380 125.666 2.714 RESID 412 (L): HA 4.350 4.350 4.771 -0.421 RESID 412 (L): C 177.350 177.350 176.852 0.498 RESID 412 (L): CA 55.620 55.620 55.861 -0.241 RESID 412 (L): CB 43.140 43.140 42.169 0.971 RESID 412 (L): H 9.260 9.260 8.840 0.420 RESID 413 (G): N 102.380 102.380 104.259 -1.879 RESID 413 (G): C 170.790 170.790 173.039 -2.249 RESID 413 (G): CA 45.240 45.240 44.423 0.817 RESID 413 (G): H 7.250 7.250 7.867 -0.617 RESID 414 (T): N 118.690 118.690 115.244 3.446 RESID 414 (T): HA 5.080 5.080 4.940 0.140 RESID 414 (T): C 173.080 173.080 173.593 -0.513 RESID 414 (T): CA 62.770 62.770 62.145 0.625 RESID 414 (T): CB 70.650 70.650 72.482 -1.832 RESID 414 (T): H 8.610 8.610 8.086 0.524 RESID 415 (G): N 115.550 115.550 111.551 3.999 RESID 415 (G): C 170.690 170.690 171.651 -0.961 RESID 415 (G): CA 44.020 44.020 45.313 -1.293 RESID 415 (G): H 9.510 9.510 9.094 0.416 RESID 416 (V): N 119.950 119.950 121.858 -1.908 RESID 416 (V): HA 5.310 5.310 4.801 0.509 RESID 416 (V): C 176.260 176.260 175.959 0.301 RESID 416 (V): CA 59.760 59.760 60.760 -1.000 RESID 416 (V): CB 34.900 34.900 34.369 0.531 RESID 416 (V): H 8.000 8.000 8.155 -0.155 RESID 417 (G): N 109.190 109.190 113.472 -4.282 RESID 417 (G): C 172.910 172.910 173.660 -0.750 RESID 417 (G): CA 45.540 45.540 44.857 0.683 RESID 417 (G): H 8.340 8.340 8.420 -0.080 RESID 418 (R): N 118.580 118.580 119.031 -0.451 RESID 418 (R): HA 4.370 4.370 3.953 0.417 RESID 418 (R): C 175.000 175.000 175.486 -0.486 RESID 418 (R): CA 57.990 57.990 58.343 -0.353 RESID 418 (R): CB 30.010 30.010 30.453 -0.443 RESID 418 (R): H 8.800 8.800 8.655 0.145 RESID 419 (N): N 110.790 110.790 114.258 -3.468 RESID 419 (N): HA 4.660 4.660 4.863 -0.203 RESID 419 (N): C 174.770 174.770 175.450 -0.680 RESID 419 (N): CA 51.780 51.780 52.035 -0.256 RESID 419 (N): CB 40.890 40.890 41.066 -0.176 RESID 419 (N): H 7.320 7.320 7.591 -0.271 RESID 420 (I): N 118.080 118.080 119.930 -1.850 RESID 420 (I): HA 3.680 3.680 3.943 -0.263 RESID 420 (I): C 178.110 178.110 177.492 0.618 RESID 420 (I): CA 64.520 64.520 63.862 0.658 RESID 420 (I): CB 38.370 38.370 38.200 0.170 RESID 420 (I): H 8.400 8.400 8.537 -0.137 RESID 421 (K): N 124.600 124.600 122.232 2.368 RESID 421 (K): HA 3.960 3.960 4.253 -0.293 RESID 421 (K): C 179.240 179.240 178.131 1.109 RESID 421 (K): CA 59.780 59.780 59.276 0.504 RESID 421 (K): CB 31.530 31.530 31.532 -0.002 RESID 421 (K): H 8.090 8.090 8.094 -0.004 RESID 422 (I): N 119.330 119.330 118.877 0.453 RESID 422 (I): HA 3.730 3.730 3.743 -0.013 RESID 422 (I): C 175.560 175.560 178.034 -2.474 RESID 422 (I): CA 63.350 63.350 63.114 0.236 RESID 422 (I): CB 38.010 38.010 36.412 1.598 RESID 422 (I): H 8.470 8.470 8.115 0.355 RESID 423 (A): N 121.950 121.950 122.383 -0.433 RESID 423 (A): HA 3.600 3.600 4.073 -0.473 RESID 423 (A): C 179.340 179.340 179.560 -0.220 RESID 423 (A): CA 55.940 55.940 55.423 0.517 RESID 423 (A): CB 18.210 18.210 18.300 -0.090 RESID 423 (A): H 8.030 8.030 7.786 0.244 RESID 424 (G): N 104.130 104.130 107.944 -3.814 RESID 424 (G): C 175.060 175.060 176.053 -0.993 RESID 424 (G): CA 47.320 47.320 46.921 0.399 RESID 424 (G): H 8.000 8.000 7.686 0.314 RESID 425 (I): N 122.450 122.450 123.165 -0.715 RESID 425 (I): HA 3.520 3.520 3.477 0.043 RESID 425 (I): C 178.340 178.340 177.747 0.593 RESID 425 (I): CA 65.450 65.450 65.805 -0.355 RESID 425 (I): CB 37.460 37.460 37.614 -0.154 RESID 425 (I): H 7.600 7.600 8.757 -1.157 RESID 426 (R): N 118.170 118.170 119.658 -1.488 RESID 426 (R): HA 4.100 4.100 3.887 0.213 RESID 426 (R): C 178.540 178.540 178.869 -0.329 RESID 426 (R): CA 59.480 59.480 59.339 0.141 RESID 426 (R): CB 29.490 29.490 29.908 -0.418 RESID 426 (R): H 8.300 8.300 8.027 0.273 RESID 427 (A): N 124.330 124.330 121.647 2.683 RESID 427 (A): HA 3.720 3.720 4.360 -0.640 RESID 427 (A): C 179.140 179.140 179.335 -0.195 RESID 427 (A): CA 55.920 55.920 54.791 1.129 RESID 427 (A): CB 18.220 18.220 18.413 -0.193 RESID 427 (A): H 8.240 8.240 8.334 -0.094 RESID 428 (A): N 120.240 120.240 122.073 -1.833 RESID 428 (A): HA 4.130 4.130 4.077 0.053 RESID 428 (A): C 179.370 179.370 180.009 -0.639 RESID 428 (A): CA 55.020 55.020 55.175 -0.155 RESID 428 (A): CB 17.630 17.630 17.969 -0.339 RESID 428 (A): H 7.720 7.720 8.454 -0.734 RESID 429 (E): N 117.580 117.580 118.216 -0.636 RESID 429 (E): HA 3.800 3.800 3.933 -0.133 RESID 429 (E): C 179.570 179.570 178.608 0.962 RESID 429 (E): CA 59.790 59.790 60.059 -0.270 RESID 429 (E): CB 29.950 29.950 29.621 0.329 RESID 429 (E): H 8.730 8.730 8.236 0.494 RESID 430 (N): N 117.240 117.240 118.911 -1.671 RESID 430 (N): HA 4.530 4.530 4.369 0.161 RESID 430 (N): C 178.710 178.710 177.504 1.206 RESID 430 (N): CA 56.220 56.220 56.574 -0.354 RESID 430 (N): CB 38.690 38.690 38.469 0.221 RESID 430 (N): H 8.260 8.260 8.382 -0.122 RESID 431 (A): N 126.170 126.170 121.511 4.659 RESID 431 (A): HA 4.200 4.200 4.432 -0.232 RESID 431 (A): C 178.970 178.970 178.501 0.469 RESID 431 (A): CA 55.360 55.360 54.407 0.953 RESID 431 (A): CB 19.410 19.410 18.626 0.784 RESID 431 (A): H 8.160 8.160 8.372 -0.212 RESID 432 (L): N 114.310 114.310 118.667 -4.357 RESID 432 (L): HA 3.960 3.960 4.179 -0.219 RESID 432 (L): C 177.480 177.480 178.434 -0.954 RESID 432 (L): CA 56.770 56.770 57.278 -0.507 RESID 432 (L): CB 42.260 42.260 42.351 -0.091 RESID 432 (L): H 7.980 7.980 7.745 0.235 RESID 433 (R): N 115.000 115.000 116.497 -1.497 RESID 433 (R): HA 4.190 4.190 4.061 0.129 RESID 433 (R): C 176.650 176.650 177.298 -0.648 RESID 433 (R): CA 56.970 56.970 57.389 -0.419 RESID 433 (R): CB 30.880 30.880 29.648 1.232 RESID 433 (R): H 7.250 7.250 8.496 -1.246 RESID 434 (D): N 120.660 120.660 122.953 -2.293 RESID 434 (D): HA 4.790 4.790 4.622 0.168 RESID 434 (D): C 175.060 175.060 176.180 -1.120 RESID 434 (D): CA 52.350 52.350 54.662 -2.312 RESID 434 (D): CB 39.590 39.590 39.752 -0.162 RESID 434 (D): H 7.700 7.700 7.793 -0.093 RESID 435 (K): N 122.980 122.980 127.688 -4.708 RESID 435 (K): HA 3.890 3.890 3.872 0.018 RESID 435 (K): C 178.510 178.510 178.076 0.434 RESID 435 (K): CA 59.480 59.480 60.367 -0.887 RESID 435 (K): CB 32.430 32.430 32.680 -0.250 RESID 435 (K): H 7.840 7.840 7.883 -0.043 RESID 436 (K): N 118.400 118.400 119.515 -1.115 RESID 436 (K): HA 4.140 4.140 3.981 0.159 RESID 436 (K): C 179.540 179.540 179.030 0.510 RESID 436 (K): CA 59.230 59.230 60.189 -0.959 RESID 436 (K): CB 32.180 32.180 31.371 0.809 RESID 436 (K): H 8.180 8.180 8.575 -0.395 RESID 437 (M): N 121.870 121.870 115.543 6.327 RESID 437 (M): HA 4.280 4.280 4.032 0.248 RESID 437 (M): C 178.410 178.410 178.179 0.231 RESID 437 (M): CA 58.080 58.080 57.976 0.104 RESID 437 (M): CB 31.590 31.590 31.220 0.370 RESID 437 (M): H 7.560 7.560 7.827 -0.267 RESID 438 (L): N 119.120 119.120 122.496 -3.376 RESID 438 (L): HA 4.060 4.060 3.997 0.063 RESID 438 (L): C 179.670 179.670 178.440 1.230 RESID 438 (L): CA 58.220 58.220 58.908 -0.688 RESID 438 (L): CB 41.910 41.910 41.827 0.083 RESID 438 (L): H 8.230 8.230 8.172 0.058 RESID 439 (D): N 118.070 118.070 117.870 0.200 RESID 439 (D): HA 4.360 4.360 4.401 -0.041 RESID 439 (D): C 178.110 178.110 178.697 -0.587 RESID 439 (D): CA 57.430 57.430 57.355 0.075 RESID 439 (D): CB 41.390 41.390 40.599 0.791 RESID 439 (D): H 8.170 8.170 8.575 -0.405 RESID 440 (F): N 119.700 119.700 121.588 -1.888 RESID 440 (F): HA 4.060 4.060 4.186 -0.126 RESID 440 (F): C 178.610 178.610 177.128 1.482 RESID 440 (F): CA 61.840 61.840 61.498 0.341 RESID 440 (F): CB 38.680 38.680 39.204 -0.524 RESID 440 (F): H 7.710 7.710 7.781 -0.071 RESID 441 (Y): N 117.670 117.670 118.860 -1.190 RESID 441 (Y): HA 4.080 4.080 3.977 0.103 RESID 441 (Y): C 178.510 178.510 178.011 0.499 RESID 441 (Y): CA 63.310 63.310 60.659 2.651 RESID 441 (Y): CB 38.200 38.200 37.293 0.907 RESID 441 (Y): H 8.290 8.290 8.690 -0.400 RESID 442 (A): N 124.830 124.830 121.353 3.477 RESID 442 (A): HA 4.180 4.180 4.005 0.175 RESID 442 (A): C 181.130 181.130 179.328 1.802 RESID 442 (A): CA 55.930 55.930 55.564 0.366 RESID 442 (A): CB 18.220 18.220 18.139 0.081 RESID 442 (A): H 9.030 9.030 8.943 0.087 RESID 443 (K): N 119.030 119.030 118.393 0.637 RESID 443 (K): HA 3.960 3.960 3.862 0.098 RESID 443 (K): C 179.040 179.040 179.150 -0.110 RESID 443 (K): CA 59.040 59.040 59.184 -0.144 RESID 443 (K): CB 32.370 32.370 31.959 0.411 RESID 443 (K): H 7.830 7.830 7.729 0.101 RESID 444 (Q): N 119.520 119.520 118.767 0.753 RESID 444 (Q): HA 3.970 3.970 3.888 0.082 RESID 444 (Q): C 178.210 178.210 177.882 0.328 RESID 444 (Q): CA 58.470 58.470 58.571 -0.101 RESID 444 (Q): CB 28.910 28.910 28.479 0.431 RESID 444 (Q): H 7.520 7.520 7.765 -0.245 RESID 445 (R): N 119.400 119.400 119.826 -0.426 RESID 445 (R): HA 3.990 3.990 3.748 0.242 RESID 445 (R): C 177.580 177.580 178.357 -0.777 RESID 445 (R): CA 59.490 59.490 58.492 0.998 RESID 445 (R): CB 29.770 29.770 29.115 0.655 RESID 445 (R): H 8.090 8.090 8.086 0.004 RESID 446 (A): N 119.780 119.780 119.147 0.633 RESID 446 (A): HA 4.100 4.100 4.125 -0.025 RESID 446 (A): C 175.460 175.460 177.852 -2.392 RESID 446 (A): CA 53.520 53.520 53.556 -0.036 RESID 446 (A): CB 18.500 18.500 18.846 -0.346 RESID 446 (A): H 7.510 7.510 7.554 -0.044 RESID 447 (A): N 119.620 119.620 120.199 -0.579 RESID 447 (A): HA 4.230 4.230 4.392 -0.162 RESID 447 (A): C 177.420 177.420 176.554 0.866 RESID 447 (A): CA 52.270 52.270 51.746 0.524 RESID 447 (A): CB 19.090 19.090 18.748 0.342 RESID 447 (A): H 7.310 7.310 7.474 -0.164 RESID 448 (I): N 121.060 121.060 113.714 7.346 RESID 448 (I): HA 4.240 4.240 4.428 -0.188 RESID 448 (I): CA 58.960 58.960 58.971 -0.011 RESID 448 (I): CB 38.010 38.010 38.796 -0.786 RESID 448 (I): H 7.300 7.300 7.139 0.161 RESID 449 (P): C 176.990 176.990 177.020 -0.030 RESID 449 (P): CA 63.100 63.100 64.618 -1.518 RESID 449 (P): CB 31.940 31.940 32.435 -0.495 RESID 450 (R): N 121.790 121.790 115.946 5.844 RESID 450 (R): HA 4.360 4.360 4.359 0.001 RESID 450 (R): C 176.560 176.560 174.387 2.173 RESID 450 (R): CA 56.220 56.220 55.933 0.287 RESID 450 (R): CB 30.860 30.860 31.884 -1.024 RESID 450 (R): H 8.400 8.400 7.596 0.804 RESID 451 (S): N 116.620 116.620 115.407 1.213 RESID 451 (S): HA 4.570 4.570 4.400 0.170 RESID 451 (S): C 174.470 174.470 174.078 0.392 RESID 451 (S): CA 58.490 58.490 58.505 -0.015 RESID 451 (S): CB 63.810 63.810 63.169 0.641 RESID 451 (S): H 8.330 8.330 7.962 0.368 RESID 452 (E): N 123.060 123.060 125.132 -2.072 RESID 452 (E): HA 4.400 4.400 4.137 0.263 RESID 452 (E): C 175.560 175.560 176.589 -1.029 RESID 452 (E): CA 56.590 56.590 57.693 -1.103 RESID 452 (E): CB 30.340 30.340 29.710 0.630 RESID 452 (E): H 8.390 8.390 8.850 -0.460 N HA C CA CB H RESID 366 (L): 0.386 -0.195 0.074 0.860 -0.347 -0.246 RESID 367 (D): 1.061 -0.111 0.046 0.529 -1.868 -0.056 RESID 368 (M): 2.547 -0.220 -0.057 -1.073 -1.568 -0.020 RESID 369 (N): 0.542 -0.242 1.752 -0.151 -0.464 0.120 RESID 370 (A): -3.540 -0.191 0.971 1.683 0.902 -0.169 RESID 371 (K): -5.017 -0.270 1.794 1.713 0.419 -0.521 RESID 372 (R): 0.454 -0.196 0.926 0.413 0.094 -0.522 RESID 373 (Q): 1.261 -0.001 0.306 -0.349 0.018 0.698 RESID 374 (L): -0.875 -0.020 -0.579 0.161 0.713 -0.534 RESID 375 (Y): -0.990 -0.538 -0.040 1.937 0.326 -0.019 RESID 376 (S): 0.715 0.175 -0.212 0.614 -0.350 0.612 RESID 377 (L): -0.648 0.226 0.556 -0.829 -0.809 -0.538 RESID 378 (I): -6.416 0.319 -1.827 -1.292 1.347 -0.402 RESID 379 (G): -0.616 ----- 0.944 -0.200 ----- 0.565 RESID 380 (Y): -6.225 0.224 ----- -0.585 -2.991 -1.115 RESID 381 (A): ----- ----- 3.085 2.502 -0.804 ----- RESID 382 (S): -1.112 ----- -0.918 -0.269 -1.042 0.557 RESID 383 (L): 1.184 -0.482 -0.102 0.310 -0.706 -1.664 RESID 384 (R): -3.378 -0.218 -0.335 -0.308 -0.852 -0.384 RESID 385 (L): 8.620 0.083 0.423 1.400 0.989 0.462 RESID 386 (H): 8.510 0.550 -2.366 1.209 -1.636 1.488 RESID 387 (Y): 0.045 0.176 0.923 0.393 -0.676 0.279 RESID 388 (V): 1.232 -0.294 0.519 1.157 0.116 0.656 RESID 389 (T): 1.343 -0.625 -0.329 1.203 -1.317 0.624 RESID 390 (V): 1.870 -0.012 -0.198 -1.013 0.081 0.110 RESID 391 (K): 2.612 -0.140 0.225 1.003 -0.292 0.244 RESID 392 (K): 8.500 -0.091 ----- 1.263 -0.273 0.386 RESID 393 (P): ----- ----- 0.425 0.109 0.853 ----- RESID 394 (T): -2.433 0.241 0.757 0.078 1.251 0.111 RESID 395 (A): -4.072 0.512 0.382 0.364 0.063 0.038 RESID 396 (V): -2.649 0.121 1.685 -1.643 0.383 -0.349 RESID 397 (D): 0.360 -0.077 ----- 0.028 -2.175 -0.604 RESID 398 (P): ----- ----- -0.345 0.738 1.470 ----- RESID 399 (N): 0.384 -0.232 0.227 1.952 -0.991 0.005 RESID 400 (S): 0.168 -0.202 0.169 -0.284 0.084 -0.058 RESID 401 (I): -3.713 0.703 0.821 0.170 -1.132 -0.590 RESID 402 (V): 4.266 -0.289 0.046 -0.749 -0.577 0.549 RESID 403 (E): -0.774 -0.133 -0.918 -0.609 1.083 0.273 RESID 404 (C): -2.919 -0.752 -1.310 -1.488 -0.412 0.119 RESID 405 (R): 3.833 0.333 -0.702 -0.292 3.602 1.089 RESID 406 (V): -2.487 0.251 2.347 -0.137 -1.527 -0.185 RESID 407 (G): -2.833 ----- -0.317 0.287 ----- -0.535 RESID 408 (D): -1.939 0.017 -0.237 0.282 -1.312 -0.072 RESID 409 (G): 0.238 ----- -0.544 -1.127 ----- -0.193 RESID 410 (T): 3.494 -0.570 -0.588 4.463 -2.365 0.666 RESID 411 (V): 2.804 -0.108 0.313 0.109 1.002 -0.084 RESID 412 (L): 2.714 -0.421 0.498 -0.241 0.971 0.420 RESID 413 (G): -1.879 ----- -2.249 0.817 ----- -0.617 RESID 414 (T): 3.446 0.140 -0.513 0.625 -1.832 0.524 RESID 415 (G): 3.999 ----- -0.961 -1.293 ----- 0.416 RESID 416 (V): -1.908 0.509 0.301 -1.000 0.531 -0.155 RESID 417 (G): -4.282 ----- -0.750 0.683 ----- -0.080 RESID 418 (R): -0.451 0.417 -0.486 -0.353 -0.443 0.145 RESID 419 (N): -3.468 -0.203 -0.680 -0.256 -0.176 -0.271 RESID 420 (I): -1.850 -0.263 0.618 0.658 0.170 -0.137 RESID 421 (K): 2.368 -0.293 1.109 0.504 -0.002 -0.004 RESID 422 (I): 0.453 -0.013 -2.474 0.236 1.598 0.355 RESID 423 (A): -0.433 -0.473 -0.220 0.517 -0.090 0.244 RESID 424 (G): -3.814 ----- -0.993 0.399 ----- 0.314 RESID 425 (I): -0.715 0.043 0.593 -0.355 -0.154 -1.157 RESID 426 (R): -1.488 0.213 -0.329 0.141 -0.418 0.273 RESID 427 (A): 2.683 -0.640 -0.195 1.129 -0.193 -0.094 RESID 428 (A): -1.833 0.053 -0.639 -0.155 -0.339 -0.734 RESID 429 (E): -0.636 -0.133 0.962 -0.270 0.329 0.494 RESID 430 (N): -1.671 0.161 1.206 -0.354 0.221 -0.122 RESID 431 (A): 4.659 -0.232 0.469 0.953 0.784 -0.212 RESID 432 (L): -4.357 -0.219 -0.954 -0.507 -0.091 0.235 RESID 433 (R): -1.497 0.129 -0.648 -0.419 1.232 -1.246 RESID 434 (D): -2.293 0.168 -1.120 -2.312 -0.162 -0.093 RESID 435 (K): -4.708 0.018 0.434 -0.887 -0.250 -0.043 RESID 436 (K): -1.115 0.159 0.510 -0.959 0.809 -0.395 RESID 437 (M): 6.327 0.248 0.231 0.104 0.370 -0.267 RESID 438 (L): -3.376 0.063 1.230 -0.688 0.083 0.058 RESID 439 (D): 0.200 -0.041 -0.587 0.075 0.791 -0.405 RESID 440 (F): -1.888 -0.126 1.482 0.341 -0.524 -0.071 RESID 441 (Y): -1.190 0.103 0.499 2.651 0.907 -0.400 RESID 442 (A): 3.477 0.175 1.802 0.366 0.081 0.087 RESID 443 (K): 0.637 0.098 -0.110 -0.144 0.411 0.101 RESID 444 (Q): 0.753 0.082 0.328 -0.101 0.431 -0.245 RESID 445 (R): -0.426 0.242 -0.777 0.998 0.655 0.004 RESID 446 (A): 0.633 -0.025 -2.392 -0.036 -0.346 -0.044 RESID 447 (A): -0.579 -0.162 0.866 0.524 0.342 -0.164 RESID 448 (I): 7.346 -0.188 ----- -0.011 -0.786 0.161 RESID 449 (P): ----- ----- -0.030 -1.518 -0.495 ----- RESID 450 (R): 5.844 0.001 2.173 0.287 -1.024 0.804 RESID 451 (S): 1.213 0.170 0.392 -0.015 0.641 0.368 RESID 452 (E): -2.072 0.263 -1.029 -1.103 0.630 -0.460 DATA CS_STAT_INFO N RMS: 3.201 ppm Count: 83 Average Difference: -0.032 +/- 3.220 ppm DATA CS_STAT_INFO HA RMS: 0.324 ppm Count: 89 Average Difference: 0.037 +/- 0.324 ppm DATA CS_STAT_INFO C RMS: 1.030 ppm Count: 84 Average Difference: -0.071 +/- 1.033 ppm DATA CS_STAT_INFO CA RMS: 1.028 ppm Count: 88 Average Difference: -0.166 +/- 1.021 ppm DATA CS_STAT_INFO CB RMS: 1.011 ppm Count: 81 Average Difference: 0.100 +/- 1.013 ppm DATA CS_STAT_INFO HN RMS: 0.501 ppm Count: 83 Average Difference: 0.020 +/- 0.504 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 365 (S): C 174.340 174.340 173.285 1.055 RESID 365 (S): CA 58.460 58.460 58.354 0.106 RESID 365 (S): CB 63.780 63.780 64.111 -0.331 RESID 366 (L): N 124.110 124.110 126.051 -1.941 RESID 366 (L): HA 4.430 4.430 4.683 -0.253 RESID 366 (L): C 176.490 176.490 176.453 0.037 RESID 366 (L): CA 55.810 55.810 54.714 1.096 RESID 366 (L): CB 43.060 43.060 43.642 -0.582 RESID 366 (L): H 8.320 8.320 8.310 0.010 RESID 367 (D): N 122.580 122.580 121.635 0.945 RESID 367 (D): HA 4.710 4.710 4.906 -0.196 RESID 367 (D): C 176.160 176.160 176.145 0.015 RESID 367 (D): CA 53.960 53.960 53.644 0.316 RESID 367 (D): CB 40.420 40.420 42.038 -1.618 RESID 367 (D): H 8.440 8.440 8.353 0.087 RESID 368 (M): N 121.430 121.430 117.303 4.127 RESID 368 (M): HA 4.420 4.420 4.468 -0.048 RESID 368 (M): C 176.420 176.420 176.420 0.000 RESID 368 (M): CA 55.440 55.440 56.020 -0.580 RESID 368 (M): CB 31.950 31.950 33.728 -1.778 RESID 368 (M): H 8.260 8.260 8.150 0.110 RESID 369 (N): N 118.940 118.940 118.805 0.135 RESID 369 (N): HA 4.710 4.710 4.965 -0.255 RESID 369 (N): C 176.220 176.220 174.344 1.876 RESID 369 (N): CA 52.850 52.850 52.617 0.233 RESID 369 (N): CB 39.300 39.300 38.424 0.876 RESID 369 (N): H 8.250 8.250 8.285 -0.035 RESID 370 (A): N 122.770 122.770 126.937 -4.167 RESID 370 (A): HA 3.970 3.970 4.147 -0.177 RESID 370 (A): C 179.140 179.140 178.102 1.038 RESID 370 (A): CA 56.390 56.390 54.782 1.608 RESID 370 (A): CB 20.180 20.180 19.118 1.062 RESID 370 (A): H 8.310 8.310 8.483 -0.173 RESID 371 (K): N 114.270 114.270 119.797 -5.527 RESID 371 (K): HA 3.870 3.870 4.187 -0.317 RESID 371 (K): C 180.460 180.460 178.781 1.679 RESID 371 (K): CA 60.260 60.260 58.764 1.496 RESID 371 (K): CB 32.080 32.080 31.284 0.796 RESID 371 (K): H 7.920 7.920 8.493 -0.573 RESID 372 (R): N 121.090 121.090 120.513 0.577 RESID 372 (R): HA 4.090 4.090 4.276 -0.186 RESID 372 (R): C 179.210 179.210 178.258 0.952 RESID 372 (R): CA 59.110 59.110 58.626 0.484 RESID 372 (R): CB 29.810 29.810 29.662 0.148 RESID 372 (R): H 7.630 7.630 7.916 -0.286 RESID 373 (Q): N 121.420 121.420 120.198 1.222 RESID 373 (Q): HA 4.070 4.070 4.072 -0.002 RESID 373 (Q): C 178.770 178.770 178.576 0.194 RESID 373 (Q): CA 58.850 58.850 59.185 -0.335 RESID 373 (Q): CB 28.470 28.470 28.511 -0.041 RESID 373 (Q): H 8.500 8.500 8.005 0.495 RESID 374 (L): N 119.830 119.830 120.622 -0.792 RESID 374 (L): HA 4.030 4.030 4.119 -0.089 RESID 374 (L): C 178.010 178.010 178.440 -0.430 RESID 374 (L): CA 58.720 58.720 58.243 0.477 RESID 374 (L): CB 42.000 42.000 41.460 0.540 RESID 374 (L): H 8.380 8.380 8.948 -0.568 RESID 375 (Y): N 118.100 118.100 119.866 -1.766 RESID 375 (Y): HA 3.550 3.550 4.096 -0.546 RESID 375 (Y): C 178.640 178.640 178.597 0.043 RESID 375 (Y): CA 62.430 62.430 60.559 1.871 RESID 375 (Y): CB 38.090 38.090 37.750 0.340 RESID 375 (Y): H 7.860 7.860 8.004 -0.144 RESID 376 (S): N 114.880 114.880 114.376 0.504 RESID 376 (S): HA 4.240 4.240 4.112 0.128 RESID 376 (S): C 175.730 175.730 175.872 -0.142 RESID 376 (S): CA 61.560 61.560 61.050 0.510 RESID 376 (S): CB 62.850 62.850 63.243 -0.393 RESID 376 (S): H 8.450 8.450 7.982 0.468 RESID 377 (L): N 120.780 120.780 121.242 -0.462 RESID 377 (L): HA 4.310 4.310 3.999 0.311 RESID 377 (L): C 178.480 178.480 177.923 0.557 RESID 377 (L): CA 57.290 57.290 58.688 -1.398 RESID 377 (L): CB 41.650 41.650 42.516 -0.866 RESID 377 (L): H 7.540 7.540 7.838 -0.298 RESID 378 (I): N 106.340 106.340 112.350 -6.010 RESID 378 (I): HA 4.550 4.550 4.274 0.276 RESID 378 (I): C 174.800 174.800 176.639 -1.839 RESID 378 (I): CA 60.650 60.650 61.750 -1.100 RESID 378 (I): CB 41.060 41.060 39.844 1.216 RESID 378 (I): H 7.430 7.430 7.927 -0.497 RESID 379 (G): N 108.400 108.400 109.286 -0.886 RESID 379 (G): C 173.710 173.710 172.846 0.864 RESID 379 (G): CA 45.810 45.810 46.226 -0.416 RESID 379 (G): H 8.210 8.210 7.608 0.602 RESID 380 (Y): N 115.480 115.480 122.091 -6.611 RESID 380 (Y): HA 4.650 4.650 4.471 0.179 RESID 380 (Y): CA 56.490 56.490 56.984 -0.494 RESID 380 (Y): CB 38.090 38.090 41.438 -3.348 RESID 380 (Y): H 6.680 6.680 7.797 -1.117 RESID 381 (A): C 180.600 180.600 178.035 2.565 RESID 381 (A): CA 57.100 57.100 54.704 2.396 RESID 381 (A): CB 18.230 18.230 18.853 -0.623 RESID 382 (S): N 110.810 110.810 113.786 -2.976 RESID 382 (S): C 174.270 174.270 175.767 -1.497 RESID 382 (S): CA 60.100 60.100 60.335 -0.235 RESID 382 (S): CB 62.480 62.480 63.045 -0.565 RESID 382 (S): H 8.660 8.660 7.972 0.688 RESID 383 (L): N 124.270 124.270 121.405 2.865 RESID 383 (L): HA 3.780 3.780 4.250 -0.470 RESID 383 (L): C 176.420 176.420 176.889 -0.469 RESID 383 (L): CA 55.810 55.810 55.237 0.573 RESID 383 (L): CB 41.350 41.350 41.920 -0.570 RESID 383 (L): H 6.850 6.850 8.078 -1.228 RESID 384 (R): N 113.910 113.910 119.063 -5.153 RESID 384 (R): HA 3.800 3.800 4.039 -0.239 RESID 384 (R): C 174.870 174.870 175.234 -0.364 RESID 384 (R): CA 56.520 56.520 56.799 -0.279 RESID 384 (R): CB 27.490 27.490 27.860 -0.370 RESID 384 (R): H 7.520 7.520 7.738 -0.218 RESID 385 (L): N 124.270 124.270 116.260 8.010 RESID 385 (L): HA 4.730 4.730 4.822 -0.092 RESID 385 (L): C 177.320 177.320 176.293 1.027 RESID 385 (L): CA 55.810 55.810 55.149 0.661 RESID 385 (L): CB 42.830 42.830 41.701 1.129 RESID 385 (L): H 8.450 8.450 7.925 0.525 RESID 386 (H): N 125.850 125.850 122.720 3.130 RESID 386 (H): HA 4.860 4.860 4.417 0.443 RESID 386 (H): C 170.390 170.390 172.595 -2.205 RESID 386 (H): CA 55.440 55.440 54.770 0.670 RESID 386 (H): CB 30.370 30.370 33.811 -3.441 RESID 386 (H): H 9.500 9.500 8.508 0.992 RESID 387 (Y): N 118.860 118.860 118.788 0.072 RESID 387 (Y): HA 5.080 5.080 4.546 0.534 RESID 387 (Y): C 176.120 176.120 174.533 1.587 RESID 387 (Y): CA 57.240 57.240 56.392 0.848 RESID 387 (Y): CB 39.280 39.280 39.257 0.023 RESID 387 (Y): H 8.590 8.590 7.396 1.194 RESID 388 (V): N 124.730 124.730 125.279 -0.549 RESID 388 (V): HA 4.320 4.320 4.535 -0.215 RESID 388 (V): C 175.100 175.100 174.600 0.500 RESID 388 (V): CA 61.030 61.030 59.578 1.452 RESID 388 (V): CB 35.730 35.730 34.625 1.105 RESID 388 (V): H 9.240 9.240 8.442 0.798 RESID 389 (T): N 126.440 126.440 125.260 1.180 RESID 389 (T): HA 4.320 4.320 4.887 -0.567 RESID 389 (T): C 174.200 174.200 174.793 -0.593 RESID 389 (T): CA 62.910 62.910 61.929 0.980 RESID 389 (T): CB 67.860 67.860 68.792 -0.932 RESID 389 (T): H 9.170 9.170 8.587 0.583 RESID 390 (V): N 127.280 127.280 125.501 1.779 RESID 390 (V): HA 4.150 4.150 4.182 -0.032 RESID 390 (V): C 175.790 175.790 175.648 0.142 RESID 390 (V): CA 62.600 62.600 63.632 -1.032 RESID 390 (V): CB 32.330 32.330 32.551 -0.221 RESID 390 (V): H 8.640 8.640 8.507 0.133 RESID 391 (K): N 121.760 121.760 119.322 2.438 RESID 391 (K): HA 4.540 4.540 4.682 -0.142 RESID 391 (K): C 174.530 174.530 174.343 0.187 RESID 391 (K): CA 56.500 56.500 55.471 1.029 RESID 391 (K): CB 35.730 35.730 35.881 -0.151 RESID 391 (K): H 7.790 7.790 7.536 0.254 RESID 392 (K): N 127.760 127.760 119.366 8.394 RESID 392 (K): HA 4.540 4.540 4.623 -0.083 RESID 392 (K): CA 54.330 54.330 53.096 1.234 RESID 392 (K): CB 32.270 32.270 32.620 -0.350 RESID 392 (K): H 8.670 8.670 8.263 0.407 RESID 393 (P): C 176.520 176.520 176.070 0.450 RESID 393 (P): CA 63.300 63.300 62.921 0.379 RESID 393 (P): CB 32.440 32.440 31.838 0.602 RESID 394 (T): N 113.260 113.260 115.419 -2.159 RESID 394 (T): HA 4.660 4.660 4.493 0.167 RESID 394 (T): C 175.030 175.030 174.477 0.553 RESID 394 (T): CA 59.520 59.520 59.221 0.299 RESID 394 (T): CB 72.590 72.590 71.893 0.697 RESID 394 (T): H 8.280 8.280 8.452 -0.172 RESID 395 (A): N 121.360 121.360 127.581 -6.221 RESID 395 (A): HA 4.700 4.700 4.130 0.570 RESID 395 (A): C 179.470 179.470 178.765 0.705 RESID 395 (A): CA 54.780 54.780 54.517 0.264 RESID 395 (A): CB 18.550 18.550 18.398 0.152 RESID 395 (A): H 8.580 8.580 8.525 0.055 RESID 396 (V): N 109.710 109.710 112.121 -2.411 RESID 396 (V): HA 4.080 4.080 4.143 -0.063 RESID 396 (V): C 177.520 177.520 175.311 2.209 RESID 396 (V): CA 62.400 62.400 64.238 -1.838 RESID 396 (V): CB 32.450 32.450 32.366 0.084 RESID 396 (V): H 7.310 7.310 7.972 -0.662 RESID 397 (D): N 119.200 119.200 119.842 -0.642 RESID 397 (D): HA 5.000 5.000 5.096 -0.096 RESID 397 (D): CA 52.100 52.100 52.135 -0.035 RESID 397 (D): CB 41.540 41.540 43.741 -2.201 RESID 397 (D): H 7.260 7.260 8.344 -1.084 RESID 398 (P): C 175.030 175.030 175.493 -0.463 RESID 398 (P): CA 63.300 63.300 62.610 0.690 RESID 398 (P): CB 31.360 31.360 30.319 1.041 RESID 399 (N): N 118.240 118.240 117.726 0.514 RESID 399 (N): HA 4.650 4.650 4.894 -0.243 RESID 399 (N): C 174.140 174.140 174.028 0.112 RESID 399 (N): CA 54.110 54.110 51.901 2.208 RESID 399 (N): CB 40.760 40.760 41.379 -0.619 RESID 399 (N): H 7.990 7.990 7.998 -0.008 RESID 400 (S): N 115.380 115.380 115.491 -0.111 RESID 400 (S): HA 4.700 4.700 4.914 -0.214 RESID 400 (S): C 172.780 172.780 172.401 0.379 RESID 400 (S): CA 56.480 56.480 56.579 -0.099 RESID 400 (S): CB 65.720 65.720 65.184 0.536 RESID 400 (S): H 8.710 8.710 8.869 -0.159 RESID 401 (I): N 120.820 120.820 124.000 -3.180 RESID 401 (I): HA 5.110 5.110 4.367 0.743 RESID 401 (I): C 175.590 175.590 174.512 1.078 RESID 401 (I): CA 60.770 60.770 60.331 0.439 RESID 401 (I): CB 40.680 40.680 41.521 -0.841 RESID 401 (I): H 8.220 8.220 8.742 -0.522 RESID 402 (V): N 128.350 128.350 124.465 3.885 RESID 402 (V): HA 4.980 4.980 5.236 -0.256 RESID 402 (V): C 174.340 174.340 174.287 0.053 RESID 402 (V): CA 59.960 59.960 60.323 -0.363 RESID 402 (V): CB 36.210 36.210 36.756 -0.546 RESID 402 (V): H 9.060 9.060 8.540 0.520 RESID 403 (E): N 123.280 123.280 124.344 -1.064 RESID 403 (E): HA 4.980 4.980 5.083 -0.103 RESID 403 (E): C 174.830 174.830 175.633 -0.803 RESID 403 (E): CA 53.820 53.820 54.444 -0.624 RESID 403 (E): CB 33.200 33.200 32.066 1.134 RESID 403 (E): H 9.110 9.110 8.811 0.299 RESID 404 (C): N 123.780 123.780 126.129 -2.349 RESID 404 (C): HA 4.080 4.080 4.930 -0.850 RESID 404 (C): C 173.370 173.370 174.626 -1.256 RESID 404 (C): CA 57.970 57.970 59.548 -1.578 RESID 404 (C): CB 26.890 26.890 26.552 0.338 RESID 404 (C): H 8.900 8.900 8.861 0.039 RESID 405 (R): N 128.100 128.100 124.440 3.660 RESID 405 (R): HA 5.400 5.400 5.229 0.171 RESID 405 (R): C 174.830 174.830 175.763 -0.933 RESID 405 (R): CA 54.360 54.360 54.254 0.106 RESID 405 (R): CB 35.440 35.440 31.733 3.707 RESID 405 (R): H 8.840 8.840 8.520 0.320 RESID 406 (V): N 109.230 109.230 111.799 -2.569 RESID 406 (V): HA 4.770 4.770 4.658 0.112 RESID 406 (V): C 179.040 179.040 176.779 2.261 RESID 406 (V): CA 59.890 59.890 60.011 -0.121 RESID 406 (V): CB 33.380 33.380 35.031 -1.651 RESID 406 (V): H 7.680 7.680 7.890 -0.210 RESID 407 (G): N 108.330 108.330 111.035 -2.705 RESID 407 (G): C 174.570 174.570 174.807 -0.237 RESID 407 (G): CA 48.020 48.020 47.390 0.630 RESID 407 (G): H 8.440 8.440 9.043 -0.603 RESID 408 (D): N 118.580 118.580 120.738 -2.158 RESID 408 (D): HA 4.570 4.570 4.520 0.050 RESID 408 (D): C 176.990 176.990 177.345 -0.355 RESID 408 (D): CA 54.140 54.140 53.721 0.418 RESID 408 (D): CB 39.680 39.680 40.936 -1.256 RESID 408 (D): H 7.920 7.920 7.922 -0.002 RESID 409 (G): N 108.240 108.240 108.120 0.120 RESID 409 (G): C 174.070 174.070 174.473 -0.403 RESID 409 (G): CA 44.930 44.930 46.092 -1.162 RESID 409 (G): H 8.370 8.370 8.519 -0.149 RESID 410 (T): N 119.570 119.570 115.123 4.447 RESID 410 (T): HA 3.990 3.990 4.449 -0.459 RESID 410 (T): C 173.110 173.110 173.402 -0.292 RESID 410 (T): CA 65.630 65.630 60.705 4.925 RESID 410 (T): CB 68.420 68.420 70.985 -2.565 RESID 410 (T): H 8.090 8.090 7.353 0.737 RESID 411 (V): N 127.040 127.040 123.111 3.929 RESID 411 (V): HA 4.020 4.020 4.147 -0.127 RESID 411 (V): C 176.390 176.390 176.197 0.193 RESID 411 (V): CA 62.690 62.690 62.556 0.134 RESID 411 (V): CB 32.230 32.230 31.908 0.322 RESID 411 (V): H 8.460 8.460 8.394 0.066 RESID 412 (L): N 128.380 128.380 125.122 3.258 RESID 412 (L): HA 4.350 4.350 4.781 -0.431 RESID 412 (L): C 177.350 177.350 176.881 0.469 RESID 412 (L): CA 55.620 55.620 55.644 -0.024 RESID 412 (L): CB 43.140 43.140 42.548 0.592 RESID 412 (L): H 9.260 9.260 8.548 0.712 RESID 413 (G): N 102.380 102.380 104.493 -2.113 RESID 413 (G): C 170.790 170.790 172.995 -2.205 RESID 413 (G): CA 45.240 45.240 44.330 0.910 RESID 413 (G): H 7.250 7.250 7.893 -0.643 RESID 414 (T): N 118.690 118.690 115.078 3.612 RESID 414 (T): HA 5.080 5.080 4.944 0.136 RESID 414 (T): C 173.080 173.080 173.694 -0.614 RESID 414 (T): CA 62.770 62.770 62.019 0.751 RESID 414 (T): CB 70.650 70.650 72.517 -1.867 RESID 414 (T): H 8.610 8.610 8.239 0.371 RESID 415 (G): N 115.550 115.550 110.832 4.718 RESID 415 (G): C 170.690 170.690 171.694 -1.004 RESID 415 (G): CA 44.020 44.020 45.564 -1.544 RESID 415 (G): H 9.510 9.510 9.021 0.489 RESID 416 (V): N 119.950 119.950 121.434 -1.484 RESID 416 (V): HA 5.310 5.310 4.720 0.590 RESID 416 (V): C 176.260 176.260 174.973 1.287 RESID 416 (V): CA 59.760 59.760 60.714 -0.954 RESID 416 (V): CB 34.900 34.900 34.766 0.134 RESID 416 (V): H 8.000 8.000 8.383 -0.383 RESID 417 (G): N 109.190 109.190 110.022 -0.832 RESID 417 (G): C 172.910 172.910 173.364 -0.454 RESID 417 (G): CA 45.540 45.540 44.830 0.710 RESID 417 (G): H 8.340 8.340 8.465 -0.125 RESID 418 (R): N 118.580 118.580 119.191 -0.611 RESID 418 (R): HA 4.370 4.370 3.959 0.411 RESID 418 (R): C 175.000 175.000 175.435 -0.435 RESID 418 (R): CA 57.990 57.990 58.450 -0.460 RESID 418 (R): CB 30.010 30.010 30.513 -0.503 RESID 418 (R): H 8.800 8.800 8.627 0.173 RESID 419 (N): N 110.790 110.790 114.180 -3.390 RESID 419 (N): HA 4.660 4.660 4.869 -0.209 RESID 419 (N): C 174.770 174.770 175.161 -0.391 RESID 419 (N): CA 51.780 51.780 51.457 0.323 RESID 419 (N): CB 40.890 40.890 40.814 0.076 RESID 419 (N): H 7.320 7.320 7.617 -0.297 RESID 420 (I): N 118.080 118.080 120.976 -2.896 RESID 420 (I): HA 3.680 3.680 3.838 -0.158 RESID 420 (I): C 178.110 178.110 177.594 0.516 RESID 420 (I): CA 64.520 64.520 64.298 0.222 RESID 420 (I): CB 38.370 38.370 37.974 0.396 RESID 420 (I): H 8.400 8.400 8.552 -0.152 RESID 421 (K): N 124.600 124.600 122.014 2.586 RESID 421 (K): HA 3.960 3.960 4.200 -0.240 RESID 421 (K): C 179.240 179.240 178.146 1.094 RESID 421 (K): CA 59.780 59.780 59.220 0.560 RESID 421 (K): CB 31.530 31.530 31.505 0.025 RESID 421 (K): H 8.090 8.090 8.073 0.017 RESID 422 (I): N 119.330 119.330 119.182 0.148 RESID 422 (I): HA 3.730 3.730 3.732 -0.002 RESID 422 (I): C 175.560 175.560 178.018 -2.458 RESID 422 (I): CA 63.350 63.350 62.903 0.447 RESID 422 (I): CB 38.010 38.010 36.419 1.591 RESID 422 (I): H 8.470 8.470 8.053 0.417 RESID 423 (A): N 121.950 121.950 122.738 -0.788 RESID 423 (A): HA 3.600 3.600 4.138 -0.538 RESID 423 (A): C 179.340 179.340 179.581 -0.241 RESID 423 (A): CA 55.940 55.940 55.559 0.381 RESID 423 (A): CB 18.210 18.210 18.279 -0.069 RESID 423 (A): H 8.030 8.030 8.424 -0.394 RESID 424 (G): N 104.130 104.130 107.815 -3.685 RESID 424 (G): C 175.060 175.060 176.125 -1.065 RESID 424 (G): CA 47.320 47.320 46.941 0.379 RESID 424 (G): H 8.000 8.000 7.900 0.100 RESID 425 (I): N 122.450 122.450 123.090 -0.640 RESID 425 (I): HA 3.520 3.520 3.505 0.015 RESID 425 (I): C 178.340 178.340 177.766 0.574 RESID 425 (I): CA 65.450 65.450 65.816 -0.366 RESID 425 (I): CB 37.460 37.460 37.620 -0.160 RESID 425 (I): H 7.600 7.600 8.755 -1.155 RESID 426 (R): N 118.170 118.170 119.536 -1.366 RESID 426 (R): HA 4.100 4.100 3.865 0.235 RESID 426 (R): C 178.540 178.540 178.940 -0.400 RESID 426 (R): CA 59.480 59.480 59.609 -0.129 RESID 426 (R): CB 29.490 29.490 30.129 -0.639 RESID 426 (R): H 8.300 8.300 8.070 0.230 RESID 427 (A): N 124.330 124.330 121.611 2.719 RESID 427 (A): HA 3.720 3.720 4.404 -0.684 RESID 427 (A): C 179.140 179.140 179.271 -0.131 RESID 427 (A): CA 55.920 55.920 54.765 1.155 RESID 427 (A): CB 18.220 18.220 18.488 -0.268 RESID 427 (A): H 8.240 8.240 8.355 -0.115 RESID 428 (A): N 120.240 120.240 122.210 -1.970 RESID 428 (A): HA 4.130 4.130 4.080 0.050 RESID 428 (A): C 179.370 179.370 179.979 -0.609 RESID 428 (A): CA 55.020 55.020 55.262 -0.242 RESID 428 (A): CB 17.630 17.630 18.063 -0.433 RESID 428 (A): H 7.720 7.720 8.669 -0.949 RESID 429 (E): N 117.580 117.580 117.862 -0.282 RESID 429 (E): HA 3.800 3.800 3.995 -0.195 RESID 429 (E): C 179.570 179.570 178.620 0.950 RESID 429 (E): CA 59.790 59.790 59.913 -0.123 RESID 429 (E): CB 29.950 29.950 29.648 0.303 RESID 429 (E): H 8.730 8.730 8.433 0.297 RESID 430 (N): N 117.240 117.240 118.850 -1.610 RESID 430 (N): HA 4.530 4.530 4.386 0.144 RESID 430 (N): C 178.710 178.710 177.302 1.408 RESID 430 (N): CA 56.220 56.220 56.235 -0.015 RESID 430 (N): CB 38.690 38.690 38.456 0.234 RESID 430 (N): H 8.260 8.260 8.230 0.030 RESID 431 (A): N 126.170 126.170 120.979 5.191 RESID 431 (A): HA 4.200 4.200 4.154 0.046 RESID 431 (A): C 178.970 178.970 180.081 -1.111 RESID 431 (A): CA 55.360 55.360 54.510 0.851 RESID 431 (A): CB 19.410 19.410 18.911 0.499 RESID 431 (A): H 8.160 8.160 8.293 -0.133 RESID 432 (L): N 114.310 114.310 120.261 -5.951 RESID 432 (L): HA 3.960 3.960 3.992 -0.032 RESID 432 (L): C 177.480 177.480 178.329 -0.849 RESID 432 (L): CA 56.770 56.770 57.614 -0.844 RESID 432 (L): CB 42.260 42.260 42.053 0.207 RESID 432 (L): H 7.980 7.980 8.309 -0.329 RESID 433 (R): N 115.000 115.000 115.256 -0.256 RESID 433 (R): HA 4.190 4.190 4.047 0.143 RESID 433 (R): C 176.650 176.650 175.972 0.678 RESID 433 (R): CA 56.970 56.970 58.133 -1.163 RESID 433 (R): CB 30.880 30.880 29.994 0.886 RESID 433 (R): H 7.250 7.250 8.424 -1.174 RESID 434 (D): N 120.660 120.660 120.520 0.140 RESID 434 (D): HA 4.790 4.790 4.852 -0.062 RESID 434 (D): C 175.060 175.060 176.291 -1.231 RESID 434 (D): CA 52.350 52.350 53.147 -0.797 RESID 434 (D): CB 39.590 39.590 41.457 -1.867 RESID 434 (D): H 7.700 7.700 7.878 -0.178 RESID 435 (K): N 122.980 122.980 125.502 -2.522 RESID 435 (K): HA 3.890 3.890 3.936 -0.046 RESID 435 (K): C 178.510 178.510 178.226 0.284 RESID 435 (K): CA 59.480 59.480 60.114 -0.634 RESID 435 (K): CB 32.430 32.430 32.226 0.204 RESID 435 (K): H 7.840 7.840 8.160 -0.320 RESID 436 (K): N 118.400 118.400 120.321 -1.921 RESID 436 (K): HA 4.140 4.140 3.949 0.191 RESID 436 (K): C 179.540 179.540 178.999 0.541 RESID 436 (K): CA 59.230 59.230 58.967 0.263 RESID 436 (K): CB 32.180 32.180 31.008 1.172 RESID 436 (K): H 8.180 8.180 8.296 -0.116 RESID 437 (M): N 121.870 121.870 117.523 4.347 RESID 437 (M): HA 4.280 4.280 3.999 0.281 RESID 437 (M): C 178.410 178.410 178.034 0.376 RESID 437 (M): CA 58.080 58.080 58.694 -0.614 RESID 437 (M): CB 31.590 31.590 32.000 -0.410 RESID 437 (M): H 7.560 7.560 7.589 -0.029 RESID 438 (L): N 119.120 119.120 121.737 -2.617 RESID 438 (L): HA 4.060 4.060 3.947 0.113 RESID 438 (L): C 179.670 179.670 179.465 0.205 RESID 438 (L): CA 58.220 58.220 58.543 -0.323 RESID 438 (L): CB 41.910 41.910 40.492 1.418 RESID 438 (L): H 8.230 8.230 8.001 0.229 RESID 439 (D): N 118.070 118.070 117.945 0.125 RESID 439 (D): HA 4.360 4.360 4.428 -0.068 RESID 439 (D): C 178.110 178.110 178.886 -0.776 RESID 439 (D): CA 57.430 57.430 57.144 0.286 RESID 439 (D): CB 41.390 41.390 40.779 0.611 RESID 439 (D): H 8.170 8.170 8.434 -0.264 RESID 440 (F): N 119.700 119.700 122.310 -2.610 RESID 440 (F): HA 4.060 4.060 4.119 -0.059 RESID 440 (F): C 178.610 178.610 177.288 1.322 RESID 440 (F): CA 61.840 61.840 61.739 0.101 RESID 440 (F): CB 38.680 38.680 38.950 -0.270 RESID 440 (F): H 7.710 7.710 7.992 -0.282 RESID 441 (Y): N 117.670 117.670 118.145 -0.475 RESID 441 (Y): HA 4.080 4.080 3.886 0.194 RESID 441 (Y): C 178.510 178.510 178.082 0.428 RESID 441 (Y): CA 63.310 63.310 60.109 3.201 RESID 441 (Y): CB 38.200 38.200 36.949 1.251 RESID 441 (Y): H 8.290 8.290 8.721 -0.431 RESID 442 (A): N 124.830 124.830 122.262 2.568 RESID 442 (A): HA 4.180 4.180 4.030 0.150 RESID 442 (A): C 181.130 181.130 179.317 1.813 RESID 442 (A): CA 55.930 55.930 55.451 0.479 RESID 442 (A): CB 18.220 18.220 18.193 0.027 RESID 442 (A): H 9.030 9.030 8.607 0.423 RESID 443 (K): N 119.030 119.030 118.548 0.482 RESID 443 (K): HA 3.960 3.960 3.886 0.074 RESID 443 (K): C 179.040 179.040 179.203 -0.163 RESID 443 (K): CA 59.040 59.040 59.267 -0.227 RESID 443 (K): CB 32.370 32.370 31.905 0.465 RESID 443 (K): H 7.830 7.830 8.137 -0.307 RESID 444 (Q): N 119.520 119.520 119.109 0.411 RESID 444 (Q): HA 3.970 3.970 3.877 0.093 RESID 444 (Q): C 178.210 178.210 177.984 0.226 RESID 444 (Q): CA 58.470 58.470 58.942 -0.472 RESID 444 (Q): CB 28.910 28.910 28.417 0.493 RESID 444 (Q): H 7.520 7.520 8.064 -0.544 RESID 445 (R): N 119.400 119.400 119.661 -0.261 RESID 445 (R): HA 3.990 3.990 3.852 0.138 RESID 445 (R): C 177.580 177.580 178.184 -0.604 RESID 445 (R): CA 59.490 59.490 58.421 1.069 RESID 445 (R): CB 29.770 29.770 29.238 0.532 RESID 445 (R): H 8.090 8.090 8.359 -0.269 RESID 446 (A): N 119.780 119.780 119.062 0.718 RESID 446 (A): HA 4.100 4.100 4.123 -0.023 RESID 446 (A): C 175.460 175.460 178.295 -2.835 RESID 446 (A): CA 53.520 53.520 53.430 0.090 RESID 446 (A): CB 18.500 18.500 18.294 0.206 RESID 446 (A): H 7.510 7.510 7.850 -0.340 RESID 447 (A): N 119.620 119.620 121.043 -1.423 RESID 447 (A): HA 4.230 4.230 4.063 0.167 RESID 447 (A): C 177.420 177.420 178.353 -0.933 RESID 447 (A): CA 52.270 52.270 53.707 -1.437 RESID 447 (A): CB 19.090 19.090 19.185 -0.095 RESID 447 (A): H 7.310 7.310 7.611 -0.301 RESID 448 (I): N 121.060 121.060 115.805 5.255 RESID 448 (I): HA 4.240 4.240 3.725 0.515 RESID 448 (I): CA 58.960 58.960 61.146 -2.186 RESID 448 (I): CB 38.010 38.010 35.983 2.027 RESID 448 (I): H 7.300 7.300 7.867 -0.567 RESID 449 (P): C 176.990 176.990 176.659 0.331 RESID 449 (P): CA 63.100 63.100 64.074 -0.974 RESID 449 (P): CB 31.940 31.940 31.675 0.265 RESID 450 (R): N 121.790 121.790 117.022 4.768 RESID 450 (R): HA 4.360 4.360 4.430 -0.070 RESID 450 (R): C 176.560 176.560 176.115 0.445 RESID 450 (R): CA 56.220 56.220 55.865 0.354 RESID 450 (R): CB 30.860 30.860 29.690 1.170 RESID 450 (R): H 8.400 8.400 8.175 0.225 RESID 451 (S): N 116.620 116.620 116.063 0.557 RESID 451 (S): HA 4.570 4.570 4.564 0.006 RESID 451 (S): C 174.470 174.470 174.337 0.133 RESID 451 (S): CA 58.490 58.490 57.843 0.647 RESID 451 (S): CB 63.810 63.810 62.343 1.467 RESID 451 (S): H 8.330 8.330 7.926 0.404 RESID 452 (E): N 123.060 123.060 121.958 1.102 RESID 452 (E): HA 4.400 4.400 3.918 0.482 RESID 452 (E): C 175.560 175.560 175.875 -0.315 RESID 452 (E): CA 56.590 56.590 58.898 -2.308 RESID 452 (E): CB 30.340 30.340 28.383 1.957 RESID 452 (E): H 8.390 8.390 8.279 0.111 N HA C CA CB H RESID 366 (L): -1.941 -0.253 0.037 1.096 -0.582 0.010 RESID 367 (D): 0.945 -0.196 0.015 0.316 -1.618 0.087 RESID 368 (M): 4.127 -0.048 0.000 -0.580 -1.778 0.110 RESID 369 (N): 0.135 -0.255 1.876 0.233 0.876 -0.035 RESID 370 (A): -4.167 -0.177 1.038 1.608 1.062 -0.173 RESID 371 (K): -5.527 -0.317 1.679 1.496 0.796 -0.573 RESID 372 (R): 0.577 -0.186 0.952 0.484 0.148 -0.286 RESID 373 (Q): 1.222 -0.002 0.194 -0.335 -0.041 0.495 RESID 374 (L): -0.792 -0.089 -0.430 0.477 0.540 -0.568 RESID 375 (Y): -1.766 -0.546 0.043 1.871 0.340 -0.144 RESID 376 (S): 0.504 0.128 -0.142 0.510 -0.393 0.468 RESID 377 (L): -0.462 0.311 0.557 -1.398 -0.866 -0.298 RESID 378 (I): -6.010 0.276 -1.839 -1.100 1.216 -0.497 RESID 379 (G): -0.886 ----- 0.864 -0.416 ----- 0.602 RESID 380 (Y): -6.611 0.179 ----- -0.494 -3.348 -1.117 RESID 381 (A): ----- ----- 2.565 2.396 -0.623 ----- RESID 382 (S): -2.976 ----- -1.497 -0.235 -0.565 0.688 RESID 383 (L): 2.865 -0.470 -0.469 0.573 -0.570 -1.228 RESID 384 (R): -5.153 -0.239 -0.364 -0.279 -0.370 -0.218 RESID 385 (L): 8.010 -0.092 1.027 0.661 1.129 0.525 RESID 386 (H): 3.130 0.443 -2.205 0.670 -3.441 0.992 RESID 387 (Y): 0.072 0.534 1.587 0.848 0.023 1.194 RESID 388 (V): -0.549 -0.215 0.500 1.452 1.105 0.798 RESID 389 (T): 1.180 -0.567 -0.593 0.980 -0.932 0.583 RESID 390 (V): 1.779 -0.032 0.142 -1.032 -0.221 0.133 RESID 391 (K): 2.438 -0.142 0.187 1.029 -0.151 0.254 RESID 392 (K): 8.394 -0.083 ----- 1.234 -0.350 0.407 RESID 393 (P): ----- ----- 0.450 0.379 0.602 ----- RESID 394 (T): -2.159 0.167 0.553 0.299 0.697 -0.172 RESID 395 (A): -6.221 0.570 0.705 0.264 0.152 0.055 RESID 396 (V): -2.411 -0.063 2.209 -1.838 0.084 -0.662 RESID 397 (D): -0.642 -0.096 ----- -0.035 -2.201 -1.084 RESID 398 (P): ----- ----- -0.463 0.690 1.041 ----- RESID 399 (N): 0.514 -0.243 0.112 2.208 -0.619 -0.008 RESID 400 (S): -0.111 -0.214 0.379 -0.099 0.536 -0.159 RESID 401 (I): -3.180 0.743 1.078 0.439 -0.841 -0.522 RESID 402 (V): 3.885 -0.256 0.053 -0.363 -0.546 0.520 RESID 403 (E): -1.064 -0.103 -0.803 -0.624 1.134 0.299 RESID 404 (C): -2.349 -0.850 -1.256 -1.578 0.338 0.039 RESID 405 (R): 3.660 0.171 -0.933 0.106 3.707 0.320 RESID 406 (V): -2.569 0.112 2.261 -0.121 -1.651 -0.210 RESID 407 (G): -2.705 ----- -0.237 0.630 ----- -0.603 RESID 408 (D): -2.158 0.050 -0.355 0.418 -1.256 -0.002 RESID 409 (G): 0.120 ----- -0.403 -1.162 ----- -0.149 RESID 410 (T): 4.447 -0.459 -0.292 4.925 -2.565 0.737 RESID 411 (V): 3.929 -0.127 0.193 0.134 0.322 0.066 RESID 412 (L): 3.258 -0.431 0.469 -0.024 0.592 0.712 RESID 413 (G): -2.113 ----- -2.205 0.910 ----- -0.643 RESID 414 (T): 3.612 0.136 -0.614 0.751 -1.867 0.371 RESID 415 (G): 4.718 ----- -1.004 -1.544 ----- 0.489 RESID 416 (V): -1.484 0.590 1.287 -0.954 0.134 -0.383 RESID 417 (G): -0.832 ----- -0.454 0.710 ----- -0.125 RESID 418 (R): -0.611 0.411 -0.435 -0.460 -0.503 0.173 RESID 419 (N): -3.390 -0.209 -0.391 0.323 0.076 -0.297 RESID 420 (I): -2.896 -0.158 0.516 0.222 0.396 -0.152 RESID 421 (K): 2.586 -0.240 1.094 0.560 0.025 0.017 RESID 422 (I): 0.148 -0.002 -2.458 0.447 1.591 0.417 RESID 423 (A): -0.788 -0.538 -0.241 0.381 -0.069 -0.394 RESID 424 (G): -3.685 ----- -1.065 0.379 ----- 0.100 RESID 425 (I): -0.640 0.015 0.574 -0.366 -0.160 -1.155 RESID 426 (R): -1.366 0.235 -0.400 -0.129 -0.639 0.230 RESID 427 (A): 2.719 -0.684 -0.131 1.155 -0.268 -0.115 RESID 428 (A): -1.970 0.050 -0.609 -0.242 -0.433 -0.949 RESID 429 (E): -0.282 -0.195 0.950 -0.123 0.303 0.297 RESID 430 (N): -1.610 0.144 1.408 -0.015 0.234 0.030 RESID 431 (A): 5.191 0.046 -1.111 0.851 0.499 -0.133 RESID 432 (L): -5.951 -0.032 -0.849 -0.844 0.207 -0.329 RESID 433 (R): -0.256 0.143 0.678 -1.163 0.886 -1.174 RESID 434 (D): 0.140 -0.062 -1.231 -0.797 -1.867 -0.178 RESID 435 (K): -2.522 -0.046 0.284 -0.634 0.204 -0.320 RESID 436 (K): -1.921 0.191 0.541 0.263 1.172 -0.116 RESID 437 (M): 4.347 0.281 0.376 -0.614 -0.410 -0.029 RESID 438 (L): -2.617 0.113 0.205 -0.323 1.418 0.229 RESID 439 (D): 0.125 -0.068 -0.776 0.286 0.611 -0.264 RESID 440 (F): -2.610 -0.059 1.322 0.101 -0.270 -0.282 RESID 441 (Y): -0.475 0.194 0.428 3.201 1.251 -0.431 RESID 442 (A): 2.568 0.150 1.813 0.479 0.027 0.423 RESID 443 (K): 0.482 0.074 -0.163 -0.227 0.465 -0.307 RESID 444 (Q): 0.411 0.093 0.226 -0.472 0.493 -0.544 RESID 445 (R): -0.261 0.138 -0.604 1.069 0.532 -0.269 RESID 446 (A): 0.718 -0.023 -2.835 0.090 0.206 -0.340 RESID 447 (A): -1.423 0.167 -0.933 -1.437 -0.095 -0.301 RESID 448 (I): 5.255 0.515 ----- -2.186 2.027 -0.567 RESID 449 (P): ----- ----- 0.331 -0.974 0.265 ----- RESID 450 (R): 4.768 -0.070 0.445 0.354 1.170 0.225 RESID 451 (S): 0.557 0.006 0.133 0.647 1.467 0.404 RESID 452 (E): 1.102 0.482 -0.315 -2.308 1.957 0.111 DATA CS_STAT_INFO N RMS: 3.068 ppm Count: 83 Average Difference: 0.090 +/- 3.086 ppm DATA CS_STAT_INFO HA RMS: 0.346 ppm Count: 89 Average Difference: 0.022 +/- 0.347 ppm DATA CS_STAT_INFO C RMS: 1.033 ppm Count: 84 Average Difference: -0.051 +/- 1.038 ppm DATA CS_STAT_INFO CA RMS: 1.094 ppm Count: 88 Average Difference: -0.161 +/- 1.089 ppm DATA CS_STAT_INFO CB RMS: 1.134 ppm Count: 81 Average Difference: -0.020 +/- 1.141 ppm DATA CS_STAT_INFO HN RMS: 0.495 ppm Count: 83 Average Difference: 0.059 +/- 0.494 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 365 (S): C 174.340 174.340 174.560 -0.220 RESID 365 (S): CA 58.460 58.460 58.397 0.063 RESID 365 (S): CB 63.780 63.780 64.242 -0.462 RESID 366 (L): N 124.110 124.110 122.266 1.844 RESID 366 (L): HA 4.430 4.430 4.082 0.348 RESID 366 (L): C 176.490 176.490 175.487 1.003 RESID 366 (L): CA 55.810 55.810 55.556 0.254 RESID 366 (L): CB 43.060 43.060 42.277 0.783 RESID 366 (L): H 8.320 8.320 7.831 0.489 RESID 367 (D): N 122.580 122.580 120.767 1.813 RESID 367 (D): HA 4.710 4.710 4.832 -0.122 RESID 367 (D): C 176.160 176.160 176.189 -0.029 RESID 367 (D): CA 53.960 53.960 53.276 0.684 RESID 367 (D): CB 40.420 40.420 42.039 -1.619 RESID 367 (D): H 8.440 8.440 8.441 -0.001 RESID 368 (M): N 121.430 121.430 117.808 3.622 RESID 368 (M): HA 4.420 4.420 4.570 -0.150 RESID 368 (M): C 176.420 176.420 175.787 0.633 RESID 368 (M): CA 55.440 55.440 56.542 -1.102 RESID 368 (M): CB 31.950 31.950 33.933 -1.983 RESID 368 (M): H 8.260 8.260 8.246 0.014 RESID 369 (N): N 118.940 118.940 116.385 2.555 RESID 369 (N): HA 4.710 4.710 4.931 -0.221 RESID 369 (N): C 176.220 176.220 174.580 1.640 RESID 369 (N): CA 52.850 52.850 52.054 0.795 RESID 369 (N): CB 39.300 39.300 39.743 -0.443 RESID 369 (N): H 8.250 8.250 7.974 0.276 RESID 370 (A): N 122.770 122.770 127.064 -4.294 RESID 370 (A): HA 3.970 3.970 4.155 -0.185 RESID 370 (A): C 179.140 179.140 178.300 0.840 RESID 370 (A): CA 56.390 56.390 54.727 1.663 RESID 370 (A): CB 20.180 20.180 19.241 0.940 RESID 370 (A): H 8.310 8.310 8.552 -0.242 RESID 371 (K): N 114.270 114.270 119.917 -5.647 RESID 371 (K): HA 3.870 3.870 4.270 -0.400 RESID 371 (K): C 180.460 180.460 178.633 1.827 RESID 371 (K): CA 60.260 60.260 58.703 1.557 RESID 371 (K): CB 32.080 32.080 31.602 0.478 RESID 371 (K): H 7.920 7.920 8.463 -0.543 RESID 372 (R): N 121.090 121.090 120.505 0.585 RESID 372 (R): HA 4.090 4.090 4.327 -0.237 RESID 372 (R): C 179.210 179.210 178.245 0.965 RESID 372 (R): CA 59.110 59.110 58.720 0.390 RESID 372 (R): CB 29.810 29.810 29.741 0.069 RESID 372 (R): H 7.630 7.630 8.147 -0.517 RESID 373 (Q): N 121.420 121.420 120.300 1.120 RESID 373 (Q): HA 4.070 4.070 4.099 -0.029 RESID 373 (Q): C 178.770 178.770 178.598 0.172 RESID 373 (Q): CA 58.850 58.850 59.154 -0.304 RESID 373 (Q): CB 28.470 28.470 28.544 -0.074 RESID 373 (Q): H 8.500 8.500 8.000 0.500 RESID 374 (L): N 119.830 119.830 120.741 -0.911 RESID 374 (L): HA 4.030 4.030 4.123 -0.093 RESID 374 (L): C 178.010 178.010 178.398 -0.388 RESID 374 (L): CA 58.720 58.720 58.068 0.652 RESID 374 (L): CB 42.000 42.000 41.414 0.586 RESID 374 (L): H 8.380 8.380 8.960 -0.580 RESID 375 (Y): N 118.100 118.100 119.504 -1.404 RESID 375 (Y): HA 3.550 3.550 4.061 -0.511 RESID 375 (Y): C 178.640 178.640 177.032 1.608 RESID 375 (Y): CA 62.430 62.430 60.419 2.011 RESID 375 (Y): CB 38.090 38.090 37.993 0.097 RESID 375 (Y): H 7.860 7.860 7.861 -0.001 RESID 376 (S): N 114.880 114.880 112.563 2.317 RESID 376 (S): HA 4.240 4.240 4.192 0.048 RESID 376 (S): C 175.730 175.730 176.156 -0.426 RESID 376 (S): CA 61.560 61.560 60.167 1.393 RESID 376 (S): CB 62.850 62.850 63.586 -0.736 RESID 376 (S): H 8.450 8.450 7.866 0.584 RESID 377 (L): N 120.780 120.780 121.630 -0.850 RESID 377 (L): HA 4.310 4.310 4.087 0.223 RESID 377 (L): C 178.480 178.480 178.118 0.362 RESID 377 (L): CA 57.290 57.290 58.082 -0.792 RESID 377 (L): CB 41.650 41.650 42.678 -1.028 RESID 377 (L): H 7.540 7.540 8.124 -0.584 RESID 378 (I): N 106.340 106.340 112.777 -6.437 RESID 378 (I): HA 4.550 4.550 4.292 0.258 RESID 378 (I): C 174.800 174.800 176.715 -1.915 RESID 378 (I): CA 60.650 60.650 61.909 -1.259 RESID 378 (I): CB 41.060 41.060 40.074 0.986 RESID 378 (I): H 7.430 7.430 8.036 -0.606 RESID 379 (G): N 108.400 108.400 108.642 -0.242 RESID 379 (G): C 173.710 173.710 172.838 0.872 RESID 379 (G): CA 45.810 45.810 46.229 -0.419 RESID 379 (G): H 8.210 8.210 7.656 0.554 RESID 380 (Y): N 115.480 115.480 120.385 -4.905 RESID 380 (Y): HA 4.650 4.650 4.600 0.050 RESID 380 (Y): CA 56.490 56.490 56.433 0.057 RESID 380 (Y): CB 38.090 38.090 39.145 -1.055 RESID 380 (Y): H 6.680 6.680 7.330 -0.650 RESID 381 (A): C 180.600 180.600 179.074 1.526 RESID 381 (A): CA 57.100 57.100 54.918 2.182 RESID 381 (A): CB 18.230 18.230 18.683 -0.453 RESID 382 (S): N 110.810 110.810 112.560 -1.750 RESID 382 (S): C 174.270 174.270 174.962 -0.692 RESID 382 (S): CA 60.100 60.100 58.427 1.673 RESID 382 (S): CB 62.480 62.480 62.947 -0.467 RESID 382 (S): H 8.660 8.660 8.583 0.077 RESID 383 (L): N 124.270 124.270 119.753 4.517 RESID 383 (L): HA 3.780 3.780 4.171 -0.391 RESID 383 (L): C 176.420 176.420 176.422 -0.002 RESID 383 (L): CA 55.810 55.810 53.710 2.100 RESID 383 (L): CB 41.350 41.350 41.860 -0.510 RESID 383 (L): H 6.850 6.850 7.077 -0.227 RESID 384 (R): N 113.910 113.910 120.121 -6.211 RESID 384 (R): HA 3.800 3.800 3.964 -0.164 RESID 384 (R): C 174.870 174.870 174.992 -0.122 RESID 384 (R): CA 56.520 56.520 56.789 -0.269 RESID 384 (R): CB 27.490 27.490 28.424 -0.934 RESID 384 (R): H 7.520 7.520 7.489 0.031 RESID 385 (L): N 124.270 124.270 115.589 8.681 RESID 385 (L): HA 4.730 4.730 4.730 0.000 RESID 385 (L): C 177.320 177.320 176.681 0.639 RESID 385 (L): CA 55.810 55.810 54.028 1.782 RESID 385 (L): CB 42.830 42.830 41.837 0.993 RESID 385 (L): H 8.450 8.450 7.843 0.607 RESID 386 (H): N 125.850 125.850 117.670 8.180 RESID 386 (H): HA 4.860 4.860 4.408 0.452 RESID 386 (H): C 170.390 170.390 172.613 -2.223 RESID 386 (H): CA 55.440 55.440 54.245 1.196 RESID 386 (H): CB 30.370 30.370 32.176 -1.806 RESID 386 (H): H 9.500 9.500 7.912 1.588 RESID 387 (Y): N 118.860 118.860 118.833 0.027 RESID 387 (Y): HA 5.080 5.080 4.573 0.507 RESID 387 (Y): C 176.120 176.120 175.393 0.727 RESID 387 (Y): CA 57.240 57.240 56.664 0.576 RESID 387 (Y): CB 39.280 39.280 39.364 -0.084 RESID 387 (Y): H 8.590 8.590 8.451 0.139 RESID 388 (V): N 124.730 124.730 124.520 0.210 RESID 388 (V): HA 4.320 4.320 4.585 -0.265 RESID 388 (V): C 175.100 175.100 174.786 0.314 RESID 388 (V): CA 61.030 61.030 60.347 0.683 RESID 388 (V): CB 35.730 35.730 34.966 0.764 RESID 388 (V): H 9.240 9.240 8.294 0.946 RESID 389 (T): N 126.440 126.440 125.322 1.118 RESID 389 (T): HA 4.320 4.320 4.892 -0.572 RESID 389 (T): C 174.200 174.200 174.613 -0.413 RESID 389 (T): CA 62.910 62.910 61.766 1.144 RESID 389 (T): CB 67.860 67.860 69.023 -1.163 RESID 389 (T): H 9.170 9.170 8.547 0.623 RESID 390 (V): N 127.280 127.280 125.097 2.183 RESID 390 (V): HA 4.150 4.150 4.134 0.016 RESID 390 (V): C 175.790 175.790 175.625 0.165 RESID 390 (V): CA 62.600 62.600 63.456 -0.856 RESID 390 (V): CB 32.330 32.330 32.550 -0.220 RESID 390 (V): H 8.640 8.640 8.535 0.105 RESID 391 (K): N 121.760 121.760 119.295 2.465 RESID 391 (K): HA 4.540 4.540 4.658 -0.118 RESID 391 (K): C 174.530 174.530 174.353 0.177 RESID 391 (K): CA 56.500 56.500 55.560 0.940 RESID 391 (K): CB 35.730 35.730 36.095 -0.365 RESID 391 (K): H 7.790 7.790 7.541 0.249 RESID 392 (K): N 127.760 127.760 120.152 7.608 RESID 392 (K): HA 4.540 4.540 4.747 -0.207 RESID 392 (K): CA 54.330 54.330 53.204 1.126 RESID 392 (K): CB 32.270 32.270 32.362 -0.092 RESID 392 (K): H 8.670 8.670 8.253 0.417 RESID 393 (P): C 176.520 176.520 175.850 0.670 RESID 393 (P): CA 63.300 63.300 63.702 -0.402 RESID 393 (P): CB 32.440 32.440 31.610 0.830 RESID 394 (T): N 113.260 113.260 115.619 -2.359 RESID 394 (T): HA 4.660 4.660 4.501 0.159 RESID 394 (T): C 175.030 175.030 174.269 0.761 RESID 394 (T): CA 59.520 59.520 59.718 -0.198 RESID 394 (T): CB 72.590 72.590 71.122 1.468 RESID 394 (T): H 8.280 8.280 8.153 0.127 RESID 395 (A): N 121.360 121.360 124.119 -2.759 RESID 395 (A): HA 4.700 4.700 4.230 0.470 RESID 395 (A): C 179.470 179.470 178.479 0.991 RESID 395 (A): CA 54.780 54.780 54.393 0.387 RESID 395 (A): CB 18.550 18.550 18.308 0.242 RESID 395 (A): H 8.580 8.580 8.778 -0.198 RESID 396 (V): N 109.710 109.710 114.773 -5.063 RESID 396 (V): HA 4.080 4.080 4.101 -0.021 RESID 396 (V): C 177.520 177.520 176.606 0.914 RESID 396 (V): CA 62.400 62.400 63.601 -1.201 RESID 396 (V): CB 32.450 32.450 32.498 -0.048 RESID 396 (V): H 7.310 7.310 7.669 -0.359 RESID 397 (D): N 119.200 119.200 120.812 -1.612 RESID 397 (D): HA 5.000 5.000 4.986 0.014 RESID 397 (D): CA 52.100 52.100 52.228 -0.128 RESID 397 (D): CB 41.540 41.540 43.229 -1.689 RESID 397 (D): H 7.260 7.260 8.185 -0.925 RESID 398 (P): C 175.030 175.030 175.277 -0.247 RESID 398 (P): CA 63.300 63.300 62.643 0.657 RESID 398 (P): CB 31.360 31.360 30.223 1.137 RESID 399 (N): N 118.240 118.240 116.967 1.273 RESID 399 (N): HA 4.650 4.650 4.869 -0.219 RESID 399 (N): C 174.140 174.140 173.927 0.213 RESID 399 (N): CA 54.110 54.110 52.392 1.718 RESID 399 (N): CB 40.760 40.760 41.723 -0.963 RESID 399 (N): H 7.990 7.990 7.834 0.156 RESID 400 (S): N 115.380 115.380 114.500 0.880 RESID 400 (S): HA 4.700 4.700 4.919 -0.219 RESID 400 (S): C 172.780 172.780 172.361 0.419 RESID 400 (S): CA 56.480 56.480 56.725 -0.245 RESID 400 (S): CB 65.720 65.720 65.112 0.608 RESID 400 (S): H 8.710 8.710 8.454 0.256 RESID 401 (I): N 120.820 120.820 123.854 -3.034 RESID 401 (I): HA 5.110 5.110 4.460 0.650 RESID 401 (I): C 175.590 175.590 174.784 0.806 RESID 401 (I): CA 60.770 60.770 60.016 0.754 RESID 401 (I): CB 40.680 40.680 41.161 -0.481 RESID 401 (I): H 8.220 8.220 8.966 -0.746 RESID 402 (V): N 128.350 128.350 123.794 4.556 RESID 402 (V): HA 4.980 4.980 5.197 -0.217 RESID 402 (V): C 174.340 174.340 174.300 0.040 RESID 402 (V): CA 59.960 59.960 60.657 -0.697 RESID 402 (V): CB 36.210 36.210 36.884 -0.674 RESID 402 (V): H 9.060 9.060 8.561 0.499 RESID 403 (E): N 123.280 123.280 124.895 -1.615 RESID 403 (E): HA 4.980 4.980 4.943 0.037 RESID 403 (E): C 174.830 174.830 175.348 -0.518 RESID 403 (E): CA 53.820 53.820 54.372 -0.552 RESID 403 (E): CB 33.200 33.200 32.262 0.938 RESID 403 (E): H 9.110 9.110 8.694 0.416 RESID 404 (C): N 123.780 123.780 125.336 -1.556 RESID 404 (C): HA 4.080 4.080 4.792 -0.712 RESID 404 (C): C 173.370 173.370 175.203 -1.833 RESID 404 (C): CA 57.970 57.970 58.432 -0.462 RESID 404 (C): CB 26.890 26.890 25.488 1.402 RESID 404 (C): H 8.900 8.900 8.136 0.764 RESID 405 (R): N 128.100 128.100 125.617 2.483 RESID 405 (R): HA 5.400 5.400 4.590 0.810 RESID 405 (R): C 174.830 174.830 174.875 -0.045 RESID 405 (R): CA 54.360 54.360 54.140 0.220 RESID 405 (R): CB 35.440 35.440 31.410 4.030 RESID 405 (R): H 8.840 8.840 8.192 0.648 RESID 406 (V): N 109.230 109.230 111.366 -2.136 RESID 406 (V): HA 4.770 4.770 4.591 0.179 RESID 406 (V): C 179.040 179.040 176.822 2.218 RESID 406 (V): CA 59.890 59.890 59.893 -0.003 RESID 406 (V): CB 33.380 33.380 35.715 -2.335 RESID 406 (V): H 7.680 7.680 7.643 0.037 RESID 407 (G): N 108.330 108.330 111.456 -3.126 RESID 407 (G): C 174.570 174.570 174.813 -0.243 RESID 407 (G): CA 48.020 48.020 47.942 0.078 RESID 407 (G): H 8.440 8.440 8.556 -0.116 RESID 408 (D): N 118.580 118.580 122.257 -3.677 RESID 408 (D): HA 4.570 4.570 4.646 -0.076 RESID 408 (D): C 176.990 176.990 177.957 -0.967 RESID 408 (D): CA 54.140 54.140 53.761 0.379 RESID 408 (D): CB 39.680 39.680 40.942 -1.262 RESID 408 (D): H 7.920 7.920 8.034 -0.114 RESID 409 (G): N 108.240 108.240 108.263 -0.023 RESID 409 (G): C 174.070 174.070 174.230 -0.160 RESID 409 (G): CA 44.930 44.930 46.097 -1.167 RESID 409 (G): H 8.370 8.370 8.650 -0.280 RESID 410 (T): N 119.570 119.570 116.274 3.296 RESID 410 (T): HA 3.990 3.990 4.442 -0.452 RESID 410 (T): C 173.110 173.110 174.163 -1.053 RESID 410 (T): CA 65.630 65.630 61.395 4.235 RESID 410 (T): CB 68.420 68.420 70.403 -1.983 RESID 410 (T): H 8.090 8.090 7.484 0.606 RESID 411 (V): N 127.040 127.040 126.445 0.595 RESID 411 (V): HA 4.020 4.020 3.768 0.252 RESID 411 (V): C 176.390 176.390 175.480 0.910 RESID 411 (V): CA 62.690 62.690 63.398 -0.708 RESID 411 (V): CB 32.230 32.230 30.600 1.630 RESID 411 (V): H 8.460 8.460 8.574 -0.114 RESID 412 (L): N 128.380 128.380 129.319 -0.939 RESID 412 (L): HA 4.350 4.350 4.513 -0.163 RESID 412 (L): C 177.350 177.350 175.757 1.593 RESID 412 (L): CA 55.620 55.620 55.874 -0.254 RESID 412 (L): CB 43.140 43.140 43.235 -0.095 RESID 412 (L): H 9.260 9.260 8.432 0.828 RESID 413 (G): N 102.380 102.380 102.007 0.373 RESID 413 (G): C 170.790 170.790 172.601 -1.811 RESID 413 (G): CA 45.240 45.240 45.108 0.132 RESID 413 (G): H 7.250 7.250 7.876 -0.626 RESID 414 (T): N 118.690 118.690 114.222 4.468 RESID 414 (T): HA 5.080 5.080 4.939 0.141 RESID 414 (T): C 173.080 173.080 173.883 -0.803 RESID 414 (T): CA 62.770 62.770 61.969 0.801 RESID 414 (T): CB 70.650 70.650 72.514 -1.864 RESID 414 (T): H 8.610 8.610 7.712 0.898 RESID 415 (G): N 115.550 115.550 112.089 3.461 RESID 415 (G): C 170.690 170.690 171.518 -0.828 RESID 415 (G): CA 44.020 44.020 45.331 -1.311 RESID 415 (G): H 9.510 9.510 9.104 0.406 RESID 416 (V): N 119.950 119.950 121.411 -1.461 RESID 416 (V): HA 5.310 5.310 4.832 0.478 RESID 416 (V): C 176.260 176.260 175.978 0.282 RESID 416 (V): CA 59.760 59.760 60.348 -0.588 RESID 416 (V): CB 34.900 34.900 34.478 0.422 RESID 416 (V): H 8.000 8.000 8.155 -0.155 RESID 417 (G): N 109.190 109.190 113.325 -4.135 RESID 417 (G): C 172.910 172.910 173.643 -0.733 RESID 417 (G): CA 45.540 45.540 44.924 0.616 RESID 417 (G): H 8.340 8.340 8.405 -0.065 RESID 418 (R): N 118.580 118.580 119.319 -0.739 RESID 418 (R): HA 4.370 4.370 3.924 0.446 RESID 418 (R): C 175.000 175.000 175.323 -0.323 RESID 418 (R): CA 57.990 57.990 58.415 -0.425 RESID 418 (R): CB 30.010 30.010 30.487 -0.477 RESID 418 (R): H 8.800 8.800 8.595 0.205 RESID 419 (N): N 110.790 110.790 115.595 -4.805 RESID 419 (N): HA 4.660 4.660 4.838 -0.178 RESID 419 (N): C 174.770 174.770 175.910 -1.140 RESID 419 (N): CA 51.780 51.780 51.214 0.566 RESID 419 (N): CB 40.890 40.890 40.697 0.193 RESID 419 (N): H 7.320 7.320 7.865 -0.545 RESID 420 (I): N 118.080 118.080 121.568 -3.488 RESID 420 (I): HA 3.680 3.680 3.776 -0.096 RESID 420 (I): C 178.110 178.110 177.400 0.710 RESID 420 (I): CA 64.520 64.520 64.552 -0.032 RESID 420 (I): CB 38.370 38.370 38.224 0.146 RESID 420 (I): H 8.400 8.400 8.531 -0.131 RESID 421 (K): N 124.600 124.600 121.980 2.620 RESID 421 (K): HA 3.960 3.960 4.203 -0.243 RESID 421 (K): C 179.240 179.240 178.045 1.195 RESID 421 (K): CA 59.780 59.780 59.189 0.591 RESID 421 (K): CB 31.530 31.530 31.485 0.045 RESID 421 (K): H 8.090 8.090 8.065 0.025 RESID 422 (I): N 119.330 119.330 119.181 0.149 RESID 422 (I): HA 3.730 3.730 3.735 -0.005 RESID 422 (I): C 175.560 175.560 178.048 -2.488 RESID 422 (I): CA 63.350 63.350 63.000 0.350 RESID 422 (I): CB 38.010 38.010 36.442 1.568 RESID 422 (I): H 8.470 8.470 8.060 0.410 RESID 423 (A): N 121.950 121.950 122.492 -0.542 RESID 423 (A): HA 3.600 3.600 4.159 -0.559 RESID 423 (A): C 179.340 179.340 179.557 -0.217 RESID 423 (A): CA 55.940 55.940 55.478 0.462 RESID 423 (A): CB 18.210 18.210 18.335 -0.125 RESID 423 (A): H 8.030 8.030 8.362 -0.332 RESID 424 (G): N 104.130 104.130 108.035 -3.905 RESID 424 (G): C 175.060 175.060 176.055 -0.995 RESID 424 (G): CA 47.320 47.320 46.950 0.370 RESID 424 (G): H 8.000 8.000 7.789 0.211 RESID 425 (I): N 122.450 122.450 122.998 -0.548 RESID 425 (I): HA 3.520 3.520 3.485 0.035 RESID 425 (I): C 178.340 178.340 177.684 0.656 RESID 425 (I): CA 65.450 65.450 65.788 -0.338 RESID 425 (I): CB 37.460 37.460 37.683 -0.223 RESID 425 (I): H 7.600 7.600 8.779 -1.179 RESID 426 (R): N 118.170 118.170 119.424 -1.254 RESID 426 (R): HA 4.100 4.100 3.828 0.272 RESID 426 (R): C 178.540 178.540 178.794 -0.254 RESID 426 (R): CA 59.480 59.480 59.694 -0.214 RESID 426 (R): CB 29.490 29.490 30.147 -0.657 RESID 426 (R): H 8.300 8.300 8.047 0.253 RESID 427 (A): N 124.330 124.330 121.705 2.625 RESID 427 (A): HA 3.720 3.720 4.376 -0.656 RESID 427 (A): C 179.140 179.140 179.208 -0.068 RESID 427 (A): CA 55.920 55.920 54.774 1.146 RESID 427 (A): CB 18.220 18.220 18.455 -0.235 RESID 427 (A): H 8.240 8.240 8.331 -0.091 RESID 428 (A): N 120.240 120.240 122.003 -1.763 RESID 428 (A): HA 4.130 4.130 4.027 0.103 RESID 428 (A): C 179.370 179.370 179.985 -0.615 RESID 428 (A): CA 55.020 55.020 55.316 -0.296 RESID 428 (A): CB 17.630 17.630 18.065 -0.435 RESID 428 (A): H 7.720 7.720 8.656 -0.936 RESID 429 (E): N 117.580 117.580 118.029 -0.449 RESID 429 (E): HA 3.800 3.800 3.980 -0.180 RESID 429 (E): C 179.570 179.570 178.471 1.099 RESID 429 (E): CA 59.790 59.790 59.699 0.091 RESID 429 (E): CB 29.950 29.950 29.538 0.412 RESID 429 (E): H 8.730 8.730 8.301 0.429 RESID 430 (N): N 117.240 117.240 119.484 -2.244 RESID 430 (N): HA 4.530 4.530 4.335 0.195 RESID 430 (N): C 178.710 178.710 177.283 1.427 RESID 430 (N): CA 56.220 56.220 56.586 -0.366 RESID 430 (N): CB 38.690 38.690 38.258 0.432 RESID 430 (N): H 8.260 8.260 8.362 -0.102 RESID 431 (A): N 126.170 126.170 121.971 4.199 RESID 431 (A): HA 4.200 4.200 4.234 -0.034 RESID 431 (A): C 178.970 178.970 180.658 -1.688 RESID 431 (A): CA 55.360 55.360 54.546 0.814 RESID 431 (A): CB 19.410 19.410 18.611 0.799 RESID 431 (A): H 8.160 8.160 8.332 -0.172 RESID 432 (L): N 114.310 114.310 119.984 -5.674 RESID 432 (L): HA 3.960 3.960 4.019 -0.059 RESID 432 (L): C 177.480 177.480 178.265 -0.785 RESID 432 (L): CA 56.770 56.770 57.452 -0.682 RESID 432 (L): CB 42.260 42.260 42.111 0.149 RESID 432 (L): H 7.980 7.980 8.040 -0.060 RESID 433 (R): N 115.000 115.000 115.325 -0.325 RESID 433 (R): HA 4.190 4.190 4.107 0.083 RESID 433 (R): C 176.650 176.650 176.183 0.467 RESID 433 (R): CA 56.970 56.970 57.889 -0.919 RESID 433 (R): CB 30.880 30.880 30.042 0.838 RESID 433 (R): H 7.250 7.250 8.276 -1.026 RESID 434 (D): N 120.660 120.660 120.544 0.116 RESID 434 (D): HA 4.790 4.790 4.862 -0.072 RESID 434 (D): C 175.060 175.060 175.603 -0.543 RESID 434 (D): CA 52.350 52.350 53.876 -1.526 RESID 434 (D): CB 39.590 39.590 41.322 -1.732 RESID 434 (D): H 7.700 7.700 7.529 0.171 RESID 435 (K): N 122.980 122.980 127.373 -4.393 RESID 435 (K): HA 3.890 3.890 3.947 -0.057 RESID 435 (K): C 178.510 178.510 177.859 0.651 RESID 435 (K): CA 59.480 59.480 60.154 -0.674 RESID 435 (K): CB 32.430 32.430 32.689 -0.259 RESID 435 (K): H 7.840 7.840 8.505 -0.665 RESID 436 (K): N 118.400 118.400 119.230 -0.830 RESID 436 (K): HA 4.140 4.140 3.989 0.151 RESID 436 (K): C 179.540 179.540 179.216 0.324 RESID 436 (K): CA 59.230 59.230 59.358 -0.128 RESID 436 (K): CB 32.180 32.180 31.170 1.010 RESID 436 (K): H 8.180 8.180 8.593 -0.413 RESID 437 (M): N 121.870 121.870 116.258 5.612 RESID 437 (M): HA 4.280 4.280 4.193 0.087 RESID 437 (M): C 178.410 178.410 178.522 -0.112 RESID 437 (M): CA 58.080 58.080 58.501 -0.421 RESID 437 (M): CB 31.590 31.590 31.988 -0.398 RESID 437 (M): H 7.560 7.560 7.572 -0.012 RESID 438 (L): N 119.120 119.120 122.383 -3.263 RESID 438 (L): HA 4.060 4.060 4.065 -0.005 RESID 438 (L): C 179.670 179.670 178.857 0.813 RESID 438 (L): CA 58.220 58.220 59.707 -1.487 RESID 438 (L): CB 41.910 41.910 41.384 0.526 RESID 438 (L): H 8.230 8.230 7.927 0.303 RESID 439 (D): N 118.070 118.070 117.606 0.464 RESID 439 (D): HA 4.360 4.360 4.414 -0.054 RESID 439 (D): C 178.110 178.110 178.855 -0.745 RESID 439 (D): CA 57.430 57.430 57.051 0.379 RESID 439 (D): CB 41.390 41.390 40.681 0.709 RESID 439 (D): H 8.170 8.170 8.443 -0.273 RESID 440 (F): N 119.700 119.700 121.692 -1.992 RESID 440 (F): HA 4.060 4.060 4.136 -0.076 RESID 440 (F): C 178.610 178.610 177.119 1.491 RESID 440 (F): CA 61.840 61.840 61.700 0.140 RESID 440 (F): CB 38.680 38.680 39.156 -0.476 RESID 440 (F): H 7.710 7.710 7.731 -0.021 RESID 441 (Y): N 117.670 117.670 118.961 -1.291 RESID 441 (Y): HA 4.080 4.080 4.385 -0.304 RESID 441 (Y): C 178.510 178.510 178.535 -0.025 RESID 441 (Y): CA 63.310 63.310 61.537 1.773 RESID 441 (Y): CB 38.200 38.200 37.579 0.621 RESID 441 (Y): H 8.290 8.290 8.836 -0.546 RESID 442 (A): N 124.830 124.830 121.150 3.680 RESID 442 (A): HA 4.180 4.180 3.862 0.318 RESID 442 (A): C 181.130 181.130 179.353 1.777 RESID 442 (A): CA 55.930 55.930 55.554 0.376 RESID 442 (A): CB 18.220 18.220 18.019 0.201 RESID 442 (A): H 9.030 9.030 8.728 0.302 RESID 443 (K): N 119.030 119.030 117.804 1.226 RESID 443 (K): HA 3.960 3.960 3.818 0.141 RESID 443 (K): C 179.040 179.040 179.159 -0.119 RESID 443 (K): CA 59.040 59.040 59.074 -0.034 RESID 443 (K): CB 32.370 32.370 31.670 0.700 RESID 443 (K): H 7.830 7.830 7.710 0.120 RESID 444 (Q): N 119.520 119.520 118.790 0.730 RESID 444 (Q): HA 3.970 3.970 3.894 0.076 RESID 444 (Q): C 178.210 178.210 177.913 0.297 RESID 444 (Q): CA 58.470 58.470 58.420 0.050 RESID 444 (Q): CB 28.910 28.910 28.639 0.272 RESID 444 (Q): H 7.520 7.520 7.792 -0.272 RESID 445 (R): N 119.400 119.400 119.223 0.177 RESID 445 (R): HA 3.990 3.990 3.583 0.407 RESID 445 (R): C 177.580 177.580 178.494 -0.914 RESID 445 (R): CA 59.490 59.490 58.263 1.227 RESID 445 (R): CB 29.770 29.770 29.195 0.575 RESID 445 (R): H 8.090 8.090 8.141 -0.051 RESID 446 (A): N 119.780 119.780 120.382 -0.602 RESID 446 (A): HA 4.100 4.100 4.125 -0.025 RESID 446 (A): C 175.460 175.460 178.068 -2.608 RESID 446 (A): CA 53.520 53.520 54.023 -0.503 RESID 446 (A): CB 18.500 18.500 18.849 -0.349 RESID 446 (A): H 7.510 7.510 7.665 -0.155 RESID 447 (A): N 119.620 119.620 120.175 -0.555 RESID 447 (A): HA 4.230 4.230 4.412 -0.182 RESID 447 (A): C 177.420 177.420 176.522 0.898 RESID 447 (A): CA 52.270 52.270 51.590 0.680 RESID 447 (A): CB 19.090 19.090 19.046 0.044 RESID 447 (A): H 7.310 7.310 7.572 -0.262 RESID 448 (I): N 121.060 121.060 114.198 6.862 RESID 448 (I): HA 4.240 4.240 4.401 -0.161 RESID 448 (I): CA 58.960 58.960 59.162 -0.202 RESID 448 (I): CB 38.010 38.010 39.639 -1.629 RESID 448 (I): H 7.300 7.300 7.244 0.056 RESID 449 (P): C 176.990 176.990 176.751 0.239 RESID 449 (P): CA 63.100 63.100 62.528 0.572 RESID 449 (P): CB 31.940 31.940 30.277 1.663 RESID 450 (R): N 121.790 121.790 117.928 3.862 RESID 450 (R): HA 4.360 4.360 4.007 0.353 RESID 450 (R): C 176.560 176.560 174.452 2.108 RESID 450 (R): CA 56.220 56.220 56.568 -0.348 RESID 450 (R): CB 30.860 30.860 28.539 2.321 RESID 450 (R): H 8.400 8.400 8.137 0.263 RESID 451 (S): N 116.620 116.620 114.498 2.122 RESID 451 (S): HA 4.570 4.570 4.581 -0.011 RESID 451 (S): C 174.470 174.470 175.597 -1.127 RESID 451 (S): CA 58.490 58.490 57.900 0.590 RESID 451 (S): CB 63.810 63.810 64.509 -0.699 RESID 451 (S): H 8.330 8.330 8.153 0.177 RESID 452 (E): N 123.060 123.060 120.571 2.489 RESID 452 (E): HA 4.400 4.400 4.050 0.350 RESID 452 (E): C 175.560 175.560 175.443 0.117 RESID 452 (E): CA 56.590 56.590 57.891 -1.301 RESID 452 (E): CB 30.340 30.340 29.205 1.135 RESID 452 (E): H 8.390 8.390 8.966 -0.576 N HA C CA CB H RESID 366 (L): 1.844 0.348 1.003 0.254 0.783 0.489 RESID 367 (D): 1.813 -0.122 -0.029 0.684 -1.619 -0.001 RESID 368 (M): 3.622 -0.150 0.633 -1.102 -1.983 0.014 RESID 369 (N): 2.555 -0.221 1.640 0.795 -0.443 0.276 RESID 370 (A): -4.294 -0.185 0.840 1.663 0.940 -0.242 RESID 371 (K): -5.647 -0.400 1.827 1.557 0.478 -0.543 RESID 372 (R): 0.585 -0.237 0.965 0.390 0.069 -0.517 RESID 373 (Q): 1.120 -0.029 0.172 -0.304 -0.074 0.500 RESID 374 (L): -0.911 -0.093 -0.388 0.652 0.586 -0.580 RESID 375 (Y): -1.404 -0.511 1.608 2.011 0.097 -0.001 RESID 376 (S): 2.317 0.048 -0.426 1.393 -0.736 0.584 RESID 377 (L): -0.850 0.223 0.362 -0.792 -1.028 -0.584 RESID 378 (I): -6.437 0.258 -1.915 -1.259 0.986 -0.606 RESID 379 (G): -0.242 ----- 0.872 -0.419 ----- 0.554 RESID 380 (Y): -4.905 0.050 ----- 0.057 -1.055 -0.650 RESID 381 (A): ----- ----- 1.526 2.182 -0.453 ----- RESID 382 (S): -1.750 ----- -0.692 1.673 -0.467 0.077 RESID 383 (L): 4.517 -0.391 -0.002 2.100 -0.510 -0.227 RESID 384 (R): -6.211 -0.164 -0.122 -0.269 -0.934 0.031 RESID 385 (L): 8.681 0.000 0.639 1.782 0.993 0.607 RESID 386 (H): 8.180 0.452 -2.223 1.196 -1.806 1.588 RESID 387 (Y): 0.027 0.507 0.727 0.576 -0.084 0.139 RESID 388 (V): 0.210 -0.265 0.314 0.683 0.764 0.946 RESID 389 (T): 1.118 -0.572 -0.413 1.144 -1.163 0.623 RESID 390 (V): 2.183 0.016 0.165 -0.856 -0.220 0.105 RESID 391 (K): 2.465 -0.118 0.177 0.940 -0.365 0.249 RESID 392 (K): 7.608 -0.207 ----- 1.126 -0.092 0.417 RESID 393 (P): ----- ----- 0.670 -0.402 0.830 ----- RESID 394 (T): -2.359 0.159 0.761 -0.198 1.468 0.127 RESID 395 (A): -2.759 0.470 0.991 0.387 0.242 -0.198 RESID 396 (V): -5.063 -0.021 0.914 -1.201 -0.048 -0.359 RESID 397 (D): -1.612 0.014 ----- -0.128 -1.689 -0.925 RESID 398 (P): ----- ----- -0.247 0.657 1.137 ----- RESID 399 (N): 1.273 -0.219 0.213 1.718 -0.963 0.156 RESID 400 (S): 0.880 -0.219 0.419 -0.245 0.608 0.256 RESID 401 (I): -3.034 0.650 0.806 0.754 -0.481 -0.746 RESID 402 (V): 4.556 -0.217 0.040 -0.697 -0.674 0.499 RESID 403 (E): -1.615 0.037 -0.518 -0.552 0.938 0.416 RESID 404 (C): -1.556 -0.712 -1.833 -0.462 1.402 0.764 RESID 405 (R): 2.483 0.810 -0.045 0.220 4.030 0.648 RESID 406 (V): -2.136 0.179 2.218 -0.003 -2.335 0.037 RESID 407 (G): -3.126 ----- -0.243 0.078 ----- -0.116 RESID 408 (D): -3.677 -0.076 -0.967 0.379 -1.262 -0.114 RESID 409 (G): -0.023 ----- -0.160 -1.167 ----- -0.280 RESID 410 (T): 3.296 -0.452 -1.053 4.235 -1.983 0.606 RESID 411 (V): 0.595 0.252 0.910 -0.708 1.630 -0.114 RESID 412 (L): -0.939 -0.163 1.593 -0.254 -0.095 0.828 RESID 413 (G): 0.373 ----- -1.811 0.132 ----- -0.626 RESID 414 (T): 4.468 0.141 -0.803 0.801 -1.864 0.898 RESID 415 (G): 3.461 ----- -0.828 -1.311 ----- 0.406 RESID 416 (V): -1.461 0.478 0.282 -0.588 0.422 -0.155 RESID 417 (G): -4.135 ----- -0.733 0.616 ----- -0.065 RESID 418 (R): -0.739 0.446 -0.323 -0.425 -0.477 0.205 RESID 419 (N): -4.805 -0.178 -1.140 0.566 0.193 -0.545 RESID 420 (I): -3.488 -0.096 0.710 -0.032 0.146 -0.131 RESID 421 (K): 2.620 -0.243 1.195 0.591 0.045 0.025 RESID 422 (I): 0.149 -0.005 -2.488 0.350 1.568 0.410 RESID 423 (A): -0.542 -0.559 -0.217 0.462 -0.125 -0.332 RESID 424 (G): -3.905 ----- -0.995 0.370 ----- 0.211 RESID 425 (I): -0.548 0.035 0.656 -0.338 -0.223 -1.179 RESID 426 (R): -1.254 0.272 -0.254 -0.214 -0.657 0.253 RESID 427 (A): 2.625 -0.656 -0.068 1.146 -0.235 -0.091 RESID 428 (A): -1.763 0.103 -0.615 -0.296 -0.435 -0.936 RESID 429 (E): -0.449 -0.180 1.099 0.091 0.412 0.429 RESID 430 (N): -2.244 0.195 1.427 -0.366 0.432 -0.102 RESID 431 (A): 4.199 -0.034 -1.688 0.814 0.799 -0.172 RESID 432 (L): -5.674 -0.059 -0.785 -0.682 0.149 -0.060 RESID 433 (R): -0.325 0.083 0.467 -0.919 0.838 -1.026 RESID 434 (D): 0.116 -0.072 -0.543 -1.526 -1.732 0.171 RESID 435 (K): -4.393 -0.057 0.651 -0.674 -0.259 -0.665 RESID 436 (K): -0.830 0.151 0.324 -0.128 1.010 -0.413 RESID 437 (M): 5.612 0.087 -0.112 -0.421 -0.398 -0.012 RESID 438 (L): -3.263 -0.005 0.813 -1.487 0.526 0.303 RESID 439 (D): 0.464 -0.054 -0.745 0.379 0.709 -0.273 RESID 440 (F): -1.992 -0.076 1.491 0.140 -0.476 -0.021 RESID 441 (Y): -1.291 -0.304 -0.025 1.773 0.621 -0.546 RESID 442 (A): 3.680 0.318 1.777 0.376 0.201 0.302 RESID 443 (K): 1.226 0.141 -0.119 -0.034 0.700 0.120 RESID 444 (Q): 0.730 0.076 0.297 0.050 0.272 -0.272 RESID 445 (R): 0.177 0.407 -0.914 1.227 0.575 -0.051 RESID 446 (A): -0.602 -0.025 -2.608 -0.503 -0.349 -0.155 RESID 447 (A): -0.555 -0.182 0.898 0.680 0.044 -0.262 RESID 448 (I): 6.862 -0.161 ----- -0.202 -1.629 0.056 RESID 449 (P): ----- ----- 0.239 0.572 1.663 ----- RESID 450 (R): 3.862 0.353 2.108 -0.348 2.321 0.263 RESID 451 (S): 2.122 -0.011 -1.127 0.590 -0.699 0.177 RESID 452 (E): 2.489 0.350 0.117 -1.301 1.135 -0.576 DATA CS_STAT_INFO N RMS: 3.266 ppm Count: 83 Average Difference: -0.028 +/- 3.286 ppm DATA CS_STAT_INFO HA RMS: 0.344 ppm Count: 89 Average Difference: 0.013 +/- 0.346 ppm DATA CS_STAT_INFO C RMS: 1.028 ppm Count: 84 Average Difference: -0.085 +/- 1.031 ppm DATA CS_STAT_INFO CA RMS: 0.992 ppm Count: 88 Average Difference: -0.230 +/- 0.971 ppm DATA CS_STAT_INFO CB RMS: 1.057 ppm Count: 81 Average Difference: -0.002 +/- 1.064 ppm DATA CS_STAT_INFO HN RMS: 0.486 ppm Count: 83 Average Difference: -0.004 +/- 0.489 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 365 (S): C 174.340 174.340 174.435 -0.095 RESID 365 (S): CA 58.460 58.460 58.482 -0.022 RESID 365 (S): CB 63.780 63.780 63.818 -0.038 RESID 366 (L): N 124.110 124.110 120.110 4.000 RESID 366 (L): HA 4.430 4.430 4.662 -0.232 RESID 366 (L): C 176.490 176.490 176.376 0.114 RESID 366 (L): CA 55.810 55.810 53.234 2.576 RESID 366 (L): CB 43.060 43.060 43.203 -0.143 RESID 366 (L): H 8.320 8.320 8.006 0.314 RESID 367 (D): N 122.580 122.580 119.840 2.740 RESID 367 (D): HA 4.710 4.710 4.621 0.089 RESID 367 (D): C 176.160 176.160 176.422 -0.262 RESID 367 (D): CA 53.960 53.960 55.031 -1.071 RESID 367 (D): CB 40.420 40.420 41.537 -1.117 RESID 367 (D): H 8.440 8.440 8.410 0.030 RESID 368 (M): N 121.430 121.430 114.948 6.482 RESID 368 (M): HA 4.420 4.420 4.546 -0.126 RESID 368 (M): C 176.420 176.420 175.581 0.839 RESID 368 (M): CA 55.440 55.440 56.888 -1.448 RESID 368 (M): CB 31.950 31.950 33.501 -1.551 RESID 368 (M): H 8.260 8.260 7.995 0.265 RESID 369 (N): N 118.940 118.940 117.955 0.985 RESID 369 (N): HA 4.710 4.710 4.912 -0.202 RESID 369 (N): C 176.220 176.220 174.693 1.527 RESID 369 (N): CA 52.850 52.850 52.409 0.441 RESID 369 (N): CB 39.300 39.300 40.124 -0.824 RESID 369 (N): H 8.250 8.250 7.909 0.341 RESID 370 (A): N 122.770 122.770 126.499 -3.729 RESID 370 (A): HA 3.970 3.970 4.107 -0.137 RESID 370 (A): C 179.140 179.140 178.296 0.844 RESID 370 (A): CA 56.390 56.390 54.846 1.544 RESID 370 (A): CB 20.180 20.180 19.215 0.965 RESID 370 (A): H 8.310 8.310 8.461 -0.151 RESID 371 (K): N 114.270 114.270 119.848 -5.578 RESID 371 (K): HA 3.870 3.870 3.976 -0.106 RESID 371 (K): C 180.460 180.460 178.329 2.131 RESID 371 (K): CA 60.260 60.260 58.498 1.762 RESID 371 (K): CB 32.080 32.080 31.332 0.748 RESID 371 (K): H 7.920 7.920 8.313 -0.393 RESID 372 (R): N 121.090 121.090 120.286 0.804 RESID 372 (R): HA 4.090 4.090 4.152 -0.062 RESID 372 (R): C 179.210 179.210 178.253 0.957 RESID 372 (R): CA 59.110 59.110 58.829 0.281 RESID 372 (R): CB 29.810 29.810 29.579 0.231 RESID 372 (R): H 7.630 7.630 8.056 -0.426 RESID 373 (Q): N 121.420 121.420 119.964 1.456 RESID 373 (Q): HA 4.070 4.070 4.038 0.032 RESID 373 (Q): C 178.770 178.770 178.478 0.292 RESID 373 (Q): CA 58.850 58.850 59.239 -0.389 RESID 373 (Q): CB 28.470 28.470 28.344 0.126 RESID 373 (Q): H 8.500 8.500 7.796 0.704 RESID 374 (L): N 119.830 119.830 120.608 -0.778 RESID 374 (L): HA 4.030 4.030 4.022 0.008 RESID 374 (L): C 178.010 178.010 178.882 -0.872 RESID 374 (L): CA 58.720 58.720 58.616 0.104 RESID 374 (L): CB 42.000 42.000 41.431 0.569 RESID 374 (L): H 8.380 8.380 8.859 -0.479 RESID 375 (Y): N 118.100 118.100 118.112 -0.012 RESID 375 (Y): HA 3.550 3.550 4.090 -0.540 RESID 375 (Y): C 178.640 178.640 179.026 -0.386 RESID 375 (Y): CA 62.430 62.430 60.007 2.423 RESID 375 (Y): CB 38.090 38.090 37.241 0.849 RESID 375 (Y): H 7.860 7.860 8.150 -0.290 RESID 376 (S): N 114.880 114.880 114.012 0.868 RESID 376 (S): HA 4.240 4.240 4.208 0.032 RESID 376 (S): C 175.730 175.730 176.020 -0.290 RESID 376 (S): CA 61.560 61.560 61.082 0.478 RESID 376 (S): CB 62.850 62.850 63.305 -0.455 RESID 376 (S): H 8.450 8.450 8.164 0.286 RESID 377 (L): N 120.780 120.780 121.205 -0.425 RESID 377 (L): HA 4.310 4.310 4.094 0.216 RESID 377 (L): C 178.480 178.480 178.009 0.471 RESID 377 (L): CA 57.290 57.290 58.220 -0.930 RESID 377 (L): CB 41.650 41.650 42.432 -0.782 RESID 377 (L): H 7.540 7.540 8.091 -0.551 RESID 378 (I): N 106.340 106.340 112.736 -6.396 RESID 378 (I): HA 4.550 4.550 4.163 0.387 RESID 378 (I): C 174.800 174.800 176.501 -1.701 RESID 378 (I): CA 60.650 60.650 61.908 -1.258 RESID 378 (I): CB 41.060 41.060 39.700 1.359 RESID 378 (I): H 7.430 7.430 7.906 -0.476 RESID 379 (G): N 108.400 108.400 108.867 -0.467 RESID 379 (G): C 173.710 173.710 172.791 0.919 RESID 379 (G): CA 45.810 45.810 45.918 -0.108 RESID 379 (G): H 8.210 8.210 7.555 0.655 RESID 380 (Y): N 115.480 115.480 120.641 -5.161 RESID 380 (Y): HA 4.650 4.650 4.450 0.200 RESID 380 (Y): CA 56.490 56.490 56.949 -0.459 RESID 380 (Y): CB 38.090 38.090 40.605 -2.514 RESID 380 (Y): H 6.680 6.680 7.635 -0.955 RESID 381 (A): C 180.600 180.600 178.124 2.476 RESID 381 (A): CA 57.100 57.100 54.618 2.482 RESID 381 (A): CB 18.230 18.230 18.469 -0.239 RESID 382 (S): N 110.810 110.810 112.380 -1.570 RESID 382 (S): C 174.270 174.270 175.610 -1.340 RESID 382 (S): CA 60.100 60.100 60.342 -0.242 RESID 382 (S): CB 62.480 62.480 63.337 -0.857 RESID 382 (S): H 8.660 8.660 7.914 0.746 RESID 383 (L): N 124.270 124.270 122.628 1.642 RESID 383 (L): HA 3.780 3.780 4.280 -0.500 RESID 383 (L): C 176.420 176.420 176.745 -0.325 RESID 383 (L): CA 55.810 55.810 54.973 0.837 RESID 383 (L): CB 41.350 41.350 42.093 -0.743 RESID 383 (L): H 6.850 6.850 7.916 -1.066 RESID 384 (R): N 113.910 113.910 118.674 -4.764 RESID 384 (R): HA 3.800 3.800 3.940 -0.140 RESID 384 (R): C 174.870 174.870 175.419 -0.549 RESID 384 (R): CA 56.520 56.520 56.707 -0.187 RESID 384 (R): CB 27.490 27.490 27.890 -0.400 RESID 384 (R): H 7.520 7.520 7.729 -0.209 RESID 385 (L): N 124.270 124.270 115.509 8.761 RESID 385 (L): HA 4.730 4.730 4.562 0.168 RESID 385 (L): C 177.320 177.320 176.497 0.823 RESID 385 (L): CA 55.810 55.810 54.454 1.356 RESID 385 (L): CB 42.830 42.830 41.378 1.452 RESID 385 (L): H 8.450 8.450 7.878 0.572 RESID 386 (H): N 125.850 125.850 116.494 9.356 RESID 386 (H): HA 4.860 4.860 4.820 0.040 RESID 386 (H): C 170.390 170.390 173.022 -2.632 RESID 386 (H): CA 55.440 55.440 54.169 1.272 RESID 386 (H): CB 30.370 30.370 32.482 -2.112 RESID 386 (H): H 9.500 9.500 8.322 1.178 RESID 387 (Y): N 118.860 118.860 119.157 -0.297 RESID 387 (Y): HA 5.080 5.080 4.932 0.148 RESID 387 (Y): C 176.120 176.120 175.210 0.910 RESID 387 (Y): CA 57.240 57.240 57.210 0.030 RESID 387 (Y): CB 39.280 39.280 39.840 -0.560 RESID 387 (Y): H 8.590 8.590 8.650 -0.060 RESID 388 (V): N 124.730 124.730 123.666 1.064 RESID 388 (V): HA 4.320 4.320 4.631 -0.311 RESID 388 (V): C 175.100 175.100 174.614 0.486 RESID 388 (V): CA 61.030 61.030 59.856 1.174 RESID 388 (V): CB 35.730 35.730 35.384 0.346 RESID 388 (V): H 9.240 9.240 8.605 0.635 RESID 389 (T): N 126.440 126.440 124.980 1.460 RESID 389 (T): HA 4.320 4.320 4.849 -0.529 RESID 389 (T): C 174.200 174.200 174.566 -0.366 RESID 389 (T): CA 62.910 62.910 61.937 0.973 RESID 389 (T): CB 67.860 67.860 68.995 -1.135 RESID 389 (T): H 9.170 9.170 8.568 0.602 RESID 390 (V): N 127.280 127.280 125.313 1.967 RESID 390 (V): HA 4.150 4.150 4.221 -0.071 RESID 390 (V): C 175.790 175.790 175.876 -0.086 RESID 390 (V): CA 62.600 62.600 63.060 -0.461 RESID 390 (V): CB 32.330 32.330 32.244 0.086 RESID 390 (V): H 8.640 8.640 8.675 -0.035 RESID 391 (K): N 121.760 121.760 120.128 1.632 RESID 391 (K): HA 4.540 4.540 4.555 -0.015 RESID 391 (K): C 174.530 174.530 174.239 0.291 RESID 391 (K): CA 56.500 56.500 56.044 0.456 RESID 391 (K): CB 35.730 35.730 35.913 -0.183 RESID 391 (K): H 7.790 7.790 7.500 0.290 RESID 392 (K): N 127.760 127.760 119.346 8.414 RESID 392 (K): HA 4.540 4.540 4.697 -0.157 RESID 392 (K): CA 54.330 54.330 52.719 1.611 RESID 392 (K): CB 32.270 32.270 33.961 -1.691 RESID 392 (K): H 8.670 8.670 8.404 0.266 RESID 393 (P): C 176.520 176.520 176.130 0.390 RESID 393 (P): CA 63.300 63.300 63.257 0.043 RESID 393 (P): CB 32.440 32.440 31.619 0.821 RESID 394 (T): N 113.260 113.260 115.636 -2.376 RESID 394 (T): HA 4.660 4.660 4.473 0.187 RESID 394 (T): C 175.030 175.030 174.334 0.696 RESID 394 (T): CA 59.520 59.520 60.124 -0.604 RESID 394 (T): CB 72.590 72.590 70.915 1.675 RESID 394 (T): H 8.280 8.280 7.837 0.443 RESID 395 (A): N 121.360 121.360 122.382 -1.022 RESID 395 (A): HA 4.700 4.700 4.245 0.455 RESID 395 (A): C 179.470 179.470 179.198 0.272 RESID 395 (A): CA 54.780 54.780 54.495 0.285 RESID 395 (A): CB 18.550 18.550 18.353 0.197 RESID 395 (A): H 8.580 8.580 8.586 -0.006 RESID 396 (V): N 109.710 109.710 115.041 -5.331 RESID 396 (V): HA 4.080 4.080 3.892 0.188 RESID 396 (V): C 177.520 177.520 176.023 1.497 RESID 396 (V): CA 62.400 62.400 64.251 -1.851 RESID 396 (V): CB 32.450 32.450 32.176 0.274 RESID 396 (V): H 7.310 7.310 7.732 -0.422 RESID 397 (D): N 119.200 119.200 118.051 1.149 RESID 397 (D): HA 5.000 5.000 4.981 0.019 RESID 397 (D): CA 52.100 52.100 52.688 -0.588 RESID 397 (D): CB 41.540 41.540 43.794 -2.254 RESID 397 (D): H 7.260 7.260 7.816 -0.556 RESID 398 (P): C 175.030 175.030 175.434 -0.404 RESID 398 (P): CA 63.300 63.300 62.543 0.757 RESID 398 (P): CB 31.360 31.360 30.406 0.954 RESID 399 (N): N 118.240 118.240 118.301 -0.061 RESID 399 (N): HA 4.650 4.650 5.358 -0.708 RESID 399 (N): C 174.140 174.140 174.559 -0.419 RESID 399 (N): CA 54.110 54.110 51.346 2.764 RESID 399 (N): CB 40.760 40.760 42.585 -1.825 RESID 399 (N): H 7.990 7.990 7.972 0.018 RESID 400 (S): N 115.380 115.380 115.441 -0.061 RESID 400 (S): HA 4.700 4.700 4.896 -0.196 RESID 400 (S): C 172.780 172.780 172.989 -0.209 RESID 400 (S): CA 56.480 56.480 57.387 -0.907 RESID 400 (S): CB 65.720 65.720 66.204 -0.483 RESID 400 (S): H 8.710 8.710 9.030 -0.320 RESID 401 (I): N 120.820 120.820 122.168 -1.348 RESID 401 (I): HA 5.110 5.110 4.559 0.551 RESID 401 (I): C 175.590 175.590 174.706 0.884 RESID 401 (I): CA 60.770 60.770 60.467 0.303 RESID 401 (I): CB 40.680 40.680 42.153 -1.473 RESID 401 (I): H 8.220 8.220 8.920 -0.700 RESID 402 (V): N 128.350 128.350 123.999 4.351 RESID 402 (V): HA 4.980 4.980 5.327 -0.347 RESID 402 (V): C 174.340 174.340 174.328 0.012 RESID 402 (V): CA 59.960 59.960 60.489 -0.529 RESID 402 (V): CB 36.210 36.210 36.752 -0.542 RESID 402 (V): H 9.060 9.060 9.170 -0.110 RESID 403 (E): N 123.280 123.280 124.100 -0.820 RESID 403 (E): HA 4.980 4.980 5.006 -0.026 RESID 403 (E): C 174.830 174.830 175.456 -0.626 RESID 403 (E): CA 53.820 53.820 54.473 -0.653 RESID 403 (E): CB 33.200 33.200 32.124 1.076 RESID 403 (E): H 9.110 9.110 8.634 0.476 RESID 404 (C): N 123.780 123.780 126.230 -2.450 RESID 404 (C): HA 4.080 4.080 4.793 -0.713 RESID 404 (C): C 173.370 173.370 174.635 -1.265 RESID 404 (C): CA 57.970 57.970 59.115 -1.145 RESID 404 (C): CB 26.890 26.890 26.289 0.601 RESID 404 (C): H 8.900 8.900 8.664 0.236 RESID 405 (R): N 128.100 128.100 124.158 3.942 RESID 405 (R): HA 5.400 5.400 4.645 0.755 RESID 405 (R): C 174.830 174.830 174.764 0.066 RESID 405 (R): CA 54.360 54.360 54.894 -0.534 RESID 405 (R): CB 35.440 35.440 31.356 4.084 RESID 405 (R): H 8.840 8.840 7.482 1.358 RESID 406 (V): N 109.230 109.230 112.879 -3.649 RESID 406 (V): HA 4.770 4.770 4.481 0.289 RESID 406 (V): C 179.040 179.040 177.433 1.607 RESID 406 (V): CA 59.890 59.890 59.476 0.414 RESID 406 (V): CB 33.380 33.380 34.459 -1.079 RESID 406 (V): H 7.680 7.680 7.929 -0.249 RESID 407 (G): N 108.330 108.330 111.722 -3.392 RESID 407 (G): C 174.570 174.570 174.936 -0.366 RESID 407 (G): CA 48.020 48.020 47.944 0.076 RESID 407 (G): H 8.440 8.440 8.877 -0.437 RESID 408 (D): N 118.580 118.580 120.742 -2.162 RESID 408 (D): HA 4.570 4.570 4.527 0.043 RESID 408 (D): C 176.990 176.990 177.922 -0.932 RESID 408 (D): CA 54.140 54.140 53.643 0.497 RESID 408 (D): CB 39.680 39.680 40.342 -0.662 RESID 408 (D): H 7.920 7.920 8.056 -0.136 RESID 409 (G): N 108.240 108.240 108.677 -0.437 RESID 409 (G): C 174.070 174.070 174.426 -0.356 RESID 409 (G): CA 44.930 44.930 45.593 -0.663 RESID 409 (G): H 8.370 8.370 8.765 -0.395 RESID 410 (T): N 119.570 119.570 117.366 2.204 RESID 410 (T): HA 3.990 3.990 4.567 -0.577 RESID 410 (T): C 173.110 173.110 173.915 -0.805 RESID 410 (T): CA 65.630 65.630 62.073 3.557 RESID 410 (T): CB 68.420 68.420 70.451 -2.031 RESID 410 (T): H 8.090 8.090 8.249 -0.159 RESID 411 (V): N 127.040 127.040 126.488 0.552 RESID 411 (V): HA 4.020 4.020 3.935 0.085 RESID 411 (V): C 176.390 176.390 176.310 0.080 RESID 411 (V): CA 62.690 62.690 63.346 -0.656 RESID 411 (V): CB 32.230 32.230 30.786 1.444 RESID 411 (V): H 8.460 8.460 8.658 -0.198 RESID 412 (L): N 128.380 128.380 128.194 0.186 RESID 412 (L): HA 4.350 4.350 4.583 -0.233 RESID 412 (L): C 177.350 177.350 175.684 1.666 RESID 412 (L): CA 55.620 55.620 56.149 -0.529 RESID 412 (L): CB 43.140 43.140 43.444 -0.304 RESID 412 (L): H 9.260 9.260 8.611 0.649 RESID 413 (G): N 102.380 102.380 103.368 -0.988 RESID 413 (G): C 170.790 170.790 172.905 -2.115 RESID 413 (G): CA 45.240 45.240 44.725 0.515 RESID 413 (G): H 7.250 7.250 7.725 -0.475 RESID 414 (T): N 118.690 118.690 115.511 3.179 RESID 414 (T): HA 5.080 5.080 4.942 0.138 RESID 414 (T): C 173.080 173.080 173.768 -0.688 RESID 414 (T): CA 62.770 62.770 62.050 0.720 RESID 414 (T): CB 70.650 70.650 72.513 -1.863 RESID 414 (T): H 8.610 8.610 8.075 0.535 RESID 415 (G): N 115.550 115.550 111.904 3.646 RESID 415 (G): C 170.690 170.690 171.174 -0.484 RESID 415 (G): CA 44.020 44.020 45.175 -1.155 RESID 415 (G): H 9.510 9.510 9.196 0.314 RESID 416 (V): N 119.950 119.950 120.776 -0.826 RESID 416 (V): HA 5.310 5.310 4.771 0.539 RESID 416 (V): C 176.260 176.260 174.505 1.755 RESID 416 (V): CA 59.760 59.760 60.411 -0.651 RESID 416 (V): CB 34.900 34.900 35.865 -0.966 RESID 416 (V): H 8.000 8.000 8.313 -0.313 RESID 417 (G): N 109.190 109.190 109.551 -0.361 RESID 417 (G): C 172.910 172.910 173.022 -0.112 RESID 417 (G): CA 45.540 45.540 45.655 -0.115 RESID 417 (G): H 8.340 8.340 8.087 0.253 RESID 418 (R): N 118.580 118.580 118.687 -0.107 RESID 418 (R): HA 4.370 4.370 4.280 0.090 RESID 418 (R): C 175.000 175.000 175.109 -0.109 RESID 418 (R): CA 57.990 57.990 57.739 0.251 RESID 418 (R): CB 30.010 30.010 31.153 -1.143 RESID 418 (R): H 8.800 8.800 8.558 0.242 RESID 419 (N): N 110.790 110.790 114.245 -3.455 RESID 419 (N): HA 4.660 4.660 4.915 -0.255 RESID 419 (N): C 174.770 174.770 175.559 -0.789 RESID 419 (N): CA 51.780 51.780 51.346 0.434 RESID 419 (N): CB 40.890 40.890 41.021 -0.131 RESID 419 (N): H 7.320 7.320 7.610 -0.290 RESID 420 (I): N 118.080 118.080 121.581 -3.501 RESID 420 (I): HA 3.680 3.680 3.711 -0.031 RESID 420 (I): C 178.110 178.110 177.188 0.922 RESID 420 (I): CA 64.520 64.520 65.190 -0.670 RESID 420 (I): CB 38.370 38.370 37.949 0.421 RESID 420 (I): H 8.400 8.400 8.659 -0.259 RESID 421 (K): N 124.600 124.600 121.562 3.038 RESID 421 (K): HA 3.960 3.960 4.095 -0.135 RESID 421 (K): C 179.240 179.240 178.234 1.006 RESID 421 (K): CA 59.780 59.780 59.238 0.542 RESID 421 (K): CB 31.530 31.530 31.470 0.060 RESID 421 (K): H 8.090 8.090 8.111 -0.021 RESID 422 (I): N 119.330 119.330 119.494 -0.164 RESID 422 (I): HA 3.730 3.730 3.727 0.003 RESID 422 (I): C 175.560 175.560 178.264 -2.704 RESID 422 (I): CA 63.350 63.350 63.026 0.324 RESID 422 (I): CB 38.010 38.010 36.234 1.776 RESID 422 (I): H 8.470 8.470 7.528 0.942 RESID 423 (A): N 121.950 121.950 122.572 -0.622 RESID 423 (A): HA 3.600 3.600 4.010 -0.410 RESID 423 (A): C 179.340 179.340 179.595 -0.255 RESID 423 (A): CA 55.940 55.940 55.535 0.405 RESID 423 (A): CB 18.210 18.210 18.301 -0.091 RESID 423 (A): H 8.030 8.030 8.535 -0.505 RESID 424 (G): N 104.130 104.130 107.847 -3.717 RESID 424 (G): C 175.060 175.060 176.071 -1.011 RESID 424 (G): CA 47.320 47.320 46.914 0.406 RESID 424 (G): H 8.000 8.000 8.011 -0.011 RESID 425 (I): N 122.450 122.450 123.026 -0.576 RESID 425 (I): HA 3.520 3.520 3.447 0.073 RESID 425 (I): C 178.340 178.340 177.722 0.618 RESID 425 (I): CA 65.450 65.450 65.764 -0.314 RESID 425 (I): CB 37.460 37.460 37.662 -0.202 RESID 425 (I): H 7.600 7.600 8.750 -1.150 RESID 426 (R): N 118.170 118.170 119.629 -1.459 RESID 426 (R): HA 4.100 4.100 3.868 0.232 RESID 426 (R): C 178.540 178.540 178.927 -0.387 RESID 426 (R): CA 59.480 59.480 59.627 -0.147 RESID 426 (R): CB 29.490 29.490 30.214 -0.724 RESID 426 (R): H 8.300 8.300 8.206 0.094 RESID 427 (A): N 124.330 124.330 121.878 2.452 RESID 427 (A): HA 3.720 3.720 4.399 -0.679 RESID 427 (A): C 179.140 179.140 179.277 -0.137 RESID 427 (A): CA 55.920 55.920 54.822 1.098 RESID 427 (A): CB 18.220 18.220 18.407 -0.187 RESID 427 (A): H 8.240 8.240 8.372 -0.132 RESID 428 (A): N 120.240 120.240 122.019 -1.779 RESID 428 (A): HA 4.130 4.130 4.059 0.071 RESID 428 (A): C 179.370 179.370 180.003 -0.633 RESID 428 (A): CA 55.020 55.020 55.252 -0.232 RESID 428 (A): CB 17.630 17.630 18.057 -0.427 RESID 428 (A): H 7.720 7.720 8.570 -0.850 RESID 429 (E): N 117.580 117.580 118.090 -0.510 RESID 429 (E): HA 3.800 3.800 3.925 -0.125 RESID 429 (E): C 179.570 179.570 178.517 1.053 RESID 429 (E): CA 59.790 59.790 59.895 -0.105 RESID 429 (E): CB 29.950 29.950 29.679 0.271 RESID 429 (E): H 8.730 8.730 8.335 0.395 RESID 430 (N): N 117.240 117.240 118.655 -1.415 RESID 430 (N): HA 4.530 4.530 4.379 0.151 RESID 430 (N): C 178.710 178.710 177.681 1.029 RESID 430 (N): CA 56.220 56.220 56.446 -0.226 RESID 430 (N): CB 38.690 38.690 38.456 0.234 RESID 430 (N): H 8.260 8.260 8.366 -0.106 RESID 431 (A): N 126.170 126.170 121.674 4.496 RESID 431 (A): HA 4.200 4.200 4.201 -0.001 RESID 431 (A): C 178.970 178.970 178.605 0.365 RESID 431 (A): CA 55.360 55.360 54.371 0.989 RESID 431 (A): CB 19.410 19.410 18.547 0.863 RESID 431 (A): H 8.160 8.160 8.316 -0.156 RESID 432 (L): N 114.310 114.310 118.319 -4.009 RESID 432 (L): HA 3.960 3.960 4.150 -0.190 RESID 432 (L): C 177.480 177.480 178.329 -0.849 RESID 432 (L): CA 56.770 56.770 57.050 -0.280 RESID 432 (L): CB 42.260 42.260 42.278 -0.018 RESID 432 (L): H 7.980 7.980 7.779 0.201 RESID 433 (R): N 115.000 115.000 117.086 -2.086 RESID 433 (R): HA 4.190 4.190 4.071 0.119 RESID 433 (R): C 176.650 176.650 177.257 -0.607 RESID 433 (R): CA 56.970 56.970 56.614 0.357 RESID 433 (R): CB 30.880 30.880 29.553 1.327 RESID 433 (R): H 7.250 7.250 8.311 -1.061 RESID 434 (D): N 120.660 120.660 121.593 -0.933 RESID 434 (D): HA 4.790 4.790 4.647 0.143 RESID 434 (D): C 175.060 175.060 176.316 -1.256 RESID 434 (D): CA 52.350 52.350 54.907 -2.557 RESID 434 (D): CB 39.590 39.590 40.627 -1.038 RESID 434 (D): H 7.700 7.700 7.631 0.069 RESID 435 (K): N 122.980 122.980 127.667 -4.687 RESID 435 (K): HA 3.890 3.890 3.957 -0.067 RESID 435 (K): C 178.510 178.510 178.100 0.410 RESID 435 (K): CA 59.480 59.480 60.237 -0.757 RESID 435 (K): CB 32.430 32.430 32.753 -0.323 RESID 435 (K): H 7.840 7.840 8.239 -0.399 RESID 436 (K): N 118.400 118.400 119.790 -1.390 RESID 436 (K): HA 4.140 4.140 3.957 0.183 RESID 436 (K): C 179.540 179.540 178.964 0.576 RESID 436 (K): CA 59.230 59.230 60.359 -1.129 RESID 436 (K): CB 32.180 32.180 31.666 0.514 RESID 436 (K): H 8.180 8.180 8.575 -0.395 RESID 437 (M): N 121.870 121.870 115.639 6.231 RESID 437 (M): HA 4.280 4.280 3.962 0.318 RESID 437 (M): C 178.410 178.410 178.023 0.387 RESID 437 (M): CA 58.080 58.080 58.306 -0.226 RESID 437 (M): CB 31.590 31.590 31.777 -0.187 RESID 437 (M): H 7.560 7.560 7.812 -0.252 RESID 438 (L): N 119.120 119.120 122.081 -2.961 RESID 438 (L): HA 4.060 4.060 3.949 0.111 RESID 438 (L): C 179.670 179.670 178.714 0.956 RESID 438 (L): CA 58.220 58.220 59.829 -1.609 RESID 438 (L): CB 41.910 41.910 41.432 0.478 RESID 438 (L): H 8.230 8.230 7.802 0.428 RESID 439 (D): N 118.070 118.070 117.331 0.739 RESID 439 (D): HA 4.360 4.360 4.411 -0.051 RESID 439 (D): C 178.110 178.110 178.771 -0.661 RESID 439 (D): CA 57.430 57.430 57.282 0.148 RESID 439 (D): CB 41.390 41.390 40.861 0.529 RESID 439 (D): H 8.170 8.170 8.603 -0.433 RESID 440 (F): N 119.700 119.700 121.594 -1.894 RESID 440 (F): HA 4.060 4.060 4.204 -0.144 RESID 440 (F): C 178.610 178.610 177.234 1.376 RESID 440 (F): CA 61.840 61.840 61.420 0.420 RESID 440 (F): CB 38.680 38.680 39.283 -0.603 RESID 440 (F): H 7.710 7.710 7.398 0.312 RESID 441 (Y): N 117.670 117.670 119.437 -1.767 RESID 441 (Y): HA 4.080 4.080 4.142 -0.062 RESID 441 (Y): C 178.510 178.510 178.376 0.134 RESID 441 (Y): CA 63.310 63.310 60.818 2.492 RESID 441 (Y): CB 38.200 38.200 37.286 0.914 RESID 441 (Y): H 8.290 8.290 8.932 -0.642 RESID 442 (A): N 124.830 124.830 121.279 3.551 RESID 442 (A): HA 4.180 4.180 4.074 0.106 RESID 442 (A): C 181.130 181.130 179.378 1.752 RESID 442 (A): CA 55.930 55.930 55.687 0.243 RESID 442 (A): CB 18.220 18.220 18.139 0.081 RESID 442 (A): H 9.030 9.030 9.065 -0.035 RESID 443 (K): N 119.030 119.030 118.442 0.588 RESID 443 (K): HA 3.960 3.960 3.877 0.083 RESID 443 (K): C 179.040 179.040 179.216 -0.176 RESID 443 (K): CA 59.040 59.040 59.170 -0.130 RESID 443 (K): CB 32.370 32.370 31.884 0.486 RESID 443 (K): H 7.830 7.830 7.720 0.110 RESID 444 (Q): N 119.520 119.520 118.776 0.744 RESID 444 (Q): HA 3.970 3.970 3.932 0.038 RESID 444 (Q): C 178.210 178.210 177.908 0.302 RESID 444 (Q): CA 58.470 58.470 58.408 0.062 RESID 444 (Q): CB 28.910 28.910 28.687 0.223 RESID 444 (Q): H 7.520 7.520 7.874 -0.354 RESID 445 (R): N 119.400 119.400 119.798 -0.398 RESID 445 (R): HA 3.990 3.990 3.883 0.107 RESID 445 (R): C 177.580 177.580 178.568 -0.988 RESID 445 (R): CA 59.490 59.490 58.421 1.069 RESID 445 (R): CB 29.770 29.770 29.232 0.538 RESID 445 (R): H 8.090 8.090 8.296 -0.206 RESID 446 (A): N 119.780 119.780 119.485 0.295 RESID 446 (A): HA 4.100 4.100 4.092 0.008 RESID 446 (A): C 175.460 175.460 177.812 -2.352 RESID 446 (A): CA 53.520 53.520 53.453 0.067 RESID 446 (A): CB 18.500 18.500 18.888 -0.388 RESID 446 (A): H 7.510 7.510 7.755 -0.245 RESID 447 (A): N 119.620 119.620 120.739 -1.119 RESID 447 (A): HA 4.230 4.230 4.408 -0.178 RESID 447 (A): C 177.420 177.420 177.536 -0.116 RESID 447 (A): CA 52.270 52.270 51.134 1.136 RESID 447 (A): CB 19.090 19.090 18.648 0.442 RESID 447 (A): H 7.310 7.310 7.352 -0.042 RESID 448 (I): N 121.060 121.060 122.414 -1.354 RESID 448 (I): HA 4.240 4.240 4.171 0.069 RESID 448 (I): CA 58.960 58.960 59.024 -0.064 RESID 448 (I): CB 38.010 38.010 38.227 -0.218 RESID 448 (I): H 7.300 7.300 7.248 0.052 RESID 449 (P): C 176.990 176.990 177.690 -0.700 RESID 449 (P): CA 63.100 63.100 64.622 -1.522 RESID 449 (P): CB 31.940 31.940 31.884 0.056 RESID 450 (R): N 121.790 121.790 116.531 5.259 RESID 450 (R): HA 4.360 4.360 4.070 0.290 RESID 450 (R): C 176.560 176.560 177.516 -0.956 RESID 450 (R): CA 56.220 56.220 56.854 -0.634 RESID 450 (R): CB 30.860 30.860 29.369 1.491 RESID 450 (R): H 8.400 8.400 8.415 -0.015 RESID 451 (S): N 116.620 116.620 114.822 1.798 RESID 451 (S): HA 4.570 4.570 4.325 0.245 RESID 451 (S): C 174.470 174.470 175.076 -0.606 RESID 451 (S): CA 58.490 58.490 58.574 -0.084 RESID 451 (S): CB 63.810 63.810 63.117 0.693 RESID 451 (S): H 8.330 8.330 7.913 0.417 RESID 452 (E): N 123.060 123.060 126.346 -3.286 RESID 452 (E): HA 4.400 4.400 4.270 0.130 RESID 452 (E): C 175.560 175.560 176.634 -1.074 RESID 452 (E): CA 56.590 56.590 56.739 -0.149 RESID 452 (E): CB 30.340 30.340 30.120 0.220 RESID 452 (E): H 8.390 8.390 8.490 -0.100 N HA C CA CB H RESID 366 (L): 4.000 -0.232 0.114 2.576 -0.143 0.314 RESID 367 (D): 2.740 0.089 -0.262 -1.071 -1.117 0.030 RESID 368 (M): 6.482 -0.126 0.839 -1.448 -1.551 0.265 RESID 369 (N): 0.985 -0.202 1.527 0.441 -0.824 0.341 RESID 370 (A): -3.729 -0.137 0.844 1.544 0.965 -0.151 RESID 371 (K): -5.578 -0.106 2.131 1.762 0.748 -0.393 RESID 372 (R): 0.804 -0.062 0.957 0.281 0.231 -0.426 RESID 373 (Q): 1.456 0.032 0.292 -0.389 0.126 0.704 RESID 374 (L): -0.778 0.008 -0.872 0.104 0.569 -0.479 RESID 375 (Y): -0.012 -0.540 -0.386 2.423 0.849 -0.290 RESID 376 (S): 0.868 0.032 -0.290 0.478 -0.455 0.286 RESID 377 (L): -0.425 0.216 0.471 -0.930 -0.782 -0.551 RESID 378 (I): -6.396 0.387 -1.701 -1.258 1.359 -0.476 RESID 379 (G): -0.467 ----- 0.919 -0.108 ----- 0.655 RESID 380 (Y): -5.161 0.200 ----- -0.459 -2.514 -0.955 RESID 381 (A): ----- ----- 2.476 2.482 -0.239 ----- RESID 382 (S): -1.570 ----- -1.340 -0.242 -0.857 0.746 RESID 383 (L): 1.642 -0.500 -0.325 0.837 -0.743 -1.066 RESID 384 (R): -4.764 -0.140 -0.549 -0.187 -0.400 -0.209 RESID 385 (L): 8.761 0.168 0.823 1.356 1.452 0.572 RESID 386 (H): 9.356 0.040 -2.632 1.272 -2.112 1.178 RESID 387 (Y): -0.297 0.148 0.910 0.030 -0.560 -0.060 RESID 388 (V): 1.064 -0.311 0.486 1.174 0.346 0.635 RESID 389 (T): 1.460 -0.529 -0.366 0.973 -1.135 0.602 RESID 390 (V): 1.967 -0.071 -0.086 -0.461 0.086 -0.035 RESID 391 (K): 1.632 -0.015 0.291 0.456 -0.183 0.290 RESID 392 (K): 8.414 -0.157 ----- 1.611 -1.691 0.266 RESID 393 (P): ----- ----- 0.390 0.043 0.821 ----- RESID 394 (T): -2.376 0.187 0.696 -0.604 1.675 0.443 RESID 395 (A): -1.022 0.455 0.272 0.285 0.197 -0.006 RESID 396 (V): -5.331 0.188 1.497 -1.851 0.274 -0.422 RESID 397 (D): 1.149 0.019 ----- -0.588 -2.254 -0.556 RESID 398 (P): ----- ----- -0.404 0.757 0.954 ----- RESID 399 (N): -0.061 -0.708 -0.419 2.764 -1.825 0.018 RESID 400 (S): -0.061 -0.196 -0.209 -0.907 -0.483 -0.320 RESID 401 (I): -1.348 0.551 0.884 0.303 -1.473 -0.700 RESID 402 (V): 4.351 -0.347 0.012 -0.529 -0.542 -0.110 RESID 403 (E): -0.820 -0.026 -0.626 -0.653 1.076 0.476 RESID 404 (C): -2.450 -0.713 -1.265 -1.145 0.601 0.236 RESID 405 (R): 3.942 0.755 0.066 -0.534 4.084 1.358 RESID 406 (V): -3.649 0.289 1.607 0.414 -1.079 -0.249 RESID 407 (G): -3.392 ----- -0.366 0.076 ----- -0.437 RESID 408 (D): -2.162 0.043 -0.932 0.497 -0.662 -0.136 RESID 409 (G): -0.437 ----- -0.356 -0.663 ----- -0.395 RESID 410 (T): 2.204 -0.577 -0.805 3.557 -2.031 -0.159 RESID 411 (V): 0.552 0.085 0.080 -0.656 1.444 -0.198 RESID 412 (L): 0.186 -0.233 1.666 -0.529 -0.304 0.649 RESID 413 (G): -0.988 ----- -2.115 0.515 ----- -0.475 RESID 414 (T): 3.179 0.138 -0.688 0.720 -1.863 0.535 RESID 415 (G): 3.646 ----- -0.484 -1.155 ----- 0.314 RESID 416 (V): -0.826 0.539 1.755 -0.651 -0.966 -0.313 RESID 417 (G): -0.361 ----- -0.112 -0.115 ----- 0.253 RESID 418 (R): -0.107 0.090 -0.109 0.251 -1.143 0.242 RESID 419 (N): -3.455 -0.255 -0.789 0.434 -0.131 -0.290 RESID 420 (I): -3.501 -0.031 0.922 -0.670 0.421 -0.259 RESID 421 (K): 3.038 -0.135 1.006 0.542 0.060 -0.021 RESID 422 (I): -0.164 0.003 -2.704 0.324 1.776 0.942 RESID 423 (A): -0.622 -0.410 -0.255 0.405 -0.091 -0.505 RESID 424 (G): -3.717 ----- -1.011 0.406 ----- -0.011 RESID 425 (I): -0.576 0.073 0.618 -0.314 -0.202 -1.150 RESID 426 (R): -1.459 0.232 -0.387 -0.147 -0.724 0.094 RESID 427 (A): 2.452 -0.679 -0.137 1.098 -0.187 -0.132 RESID 428 (A): -1.779 0.071 -0.633 -0.232 -0.427 -0.850 RESID 429 (E): -0.510 -0.125 1.053 -0.105 0.271 0.395 RESID 430 (N): -1.415 0.151 1.029 -0.226 0.234 -0.106 RESID 431 (A): 4.496 -0.001 0.365 0.989 0.863 -0.156 RESID 432 (L): -4.009 -0.190 -0.849 -0.280 -0.018 0.201 RESID 433 (R): -2.086 0.119 -0.607 0.357 1.327 -1.061 RESID 434 (D): -0.933 0.143 -1.256 -2.557 -1.038 0.069 RESID 435 (K): -4.687 -0.067 0.410 -0.757 -0.323 -0.399 RESID 436 (K): -1.390 0.183 0.576 -1.129 0.514 -0.395 RESID 437 (M): 6.231 0.318 0.387 -0.226 -0.187 -0.252 RESID 438 (L): -2.961 0.111 0.956 -1.609 0.478 0.428 RESID 439 (D): 0.739 -0.051 -0.661 0.148 0.529 -0.433 RESID 440 (F): -1.894 -0.144 1.376 0.420 -0.603 0.312 RESID 441 (Y): -1.767 -0.062 0.134 2.492 0.914 -0.642 RESID 442 (A): 3.551 0.106 1.752 0.243 0.081 -0.035 RESID 443 (K): 0.588 0.083 -0.176 -0.130 0.486 0.110 RESID 444 (Q): 0.744 0.038 0.302 0.062 0.223 -0.354 RESID 445 (R): -0.398 0.107 -0.988 1.069 0.538 -0.206 RESID 446 (A): 0.295 0.008 -2.352 0.067 -0.388 -0.245 RESID 447 (A): -1.119 -0.178 -0.116 1.136 0.442 -0.042 RESID 448 (I): -1.354 0.069 ----- -0.064 -0.218 0.052 RESID 449 (P): ----- ----- -0.700 -1.522 0.056 ----- RESID 450 (R): 5.259 0.290 -0.956 -0.634 1.491 -0.015 RESID 451 (S): 1.798 0.245 -0.606 -0.084 0.693 0.417 RESID 452 (E): -3.286 0.130 -1.074 -0.149 0.220 -0.100 DATA CS_STAT_INFO N RMS: 3.174 ppm Count: 83 Average Difference: -0.029 +/- 3.193 ppm DATA CS_STAT_INFO HA RMS: 0.322 ppm Count: 89 Average Difference: 0.027 +/- 0.323 ppm DATA CS_STAT_INFO C RMS: 1.015 ppm Count: 84 Average Difference: 0.014 +/- 1.020 ppm DATA CS_STAT_INFO CA RMS: 1.063 ppm Count: 88 Average Difference: -0.138 +/- 1.060 ppm DATA CS_STAT_INFO CB RMS: 1.053 ppm Count: 81 Average Difference: 0.062 +/- 1.057 ppm DATA CS_STAT_INFO HN RMS: 0.483 ppm Count: 83 Average Difference: 0.034 +/- 0.485 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 365 (S): C 174.340 174.340 174.468 -0.128 RESID 365 (S): CA 58.460 58.460 59.476 -1.016 RESID 365 (S): CB 63.780 63.780 63.507 0.273 RESID 366 (L): N 124.110 124.110 120.806 3.304 RESID 366 (L): HA 4.430 4.430 4.102 0.328 RESID 366 (L): C 176.490 176.490 175.194 1.296 RESID 366 (L): CA 55.810 55.810 55.844 -0.034 RESID 366 (L): CB 43.060 43.060 42.171 0.889 RESID 366 (L): H 8.320 8.320 8.074 0.246 RESID 367 (D): N 122.580 122.580 121.997 0.583 RESID 367 (D): HA 4.710 4.710 4.829 -0.119 RESID 367 (D): C 176.160 176.160 176.240 -0.080 RESID 367 (D): CA 53.960 53.960 53.305 0.655 RESID 367 (D): CB 40.420 40.420 41.898 -1.478 RESID 367 (D): H 8.440 8.440 8.416 0.024 RESID 368 (M): N 121.430 121.430 117.091 4.339 RESID 368 (M): HA 4.420 4.420 4.482 -0.062 RESID 368 (M): C 176.420 176.420 176.378 0.042 RESID 368 (M): CA 55.440 55.440 56.111 -0.671 RESID 368 (M): CB 31.950 31.950 33.871 -1.921 RESID 368 (M): H 8.260 8.260 8.147 0.113 RESID 369 (N): N 118.940 118.940 118.738 0.202 RESID 369 (N): HA 4.710 4.710 4.956 -0.246 RESID 369 (N): C 176.220 176.220 174.382 1.838 RESID 369 (N): CA 52.850 52.850 52.756 0.094 RESID 369 (N): CB 39.300 39.300 38.641 0.659 RESID 369 (N): H 8.250 8.250 8.280 -0.030 RESID 370 (A): N 122.770 122.770 126.779 -4.009 RESID 370 (A): HA 3.970 3.970 4.155 -0.185 RESID 370 (A): C 179.140 179.140 178.193 0.947 RESID 370 (A): CA 56.390 56.390 54.780 1.610 RESID 370 (A): CB 20.180 20.180 19.200 0.980 RESID 370 (A): H 8.310 8.310 8.488 -0.177 RESID 371 (K): N 114.270 114.270 119.706 -5.436 RESID 371 (K): HA 3.870 3.870 4.175 -0.305 RESID 371 (K): C 180.460 180.460 178.830 1.630 RESID 371 (K): CA 60.260 60.260 58.845 1.415 RESID 371 (K): CB 32.080 32.080 31.333 0.747 RESID 371 (K): H 7.920 7.920 8.474 -0.554 RESID 372 (R): N 121.090 121.090 120.543 0.547 RESID 372 (R): HA 4.090 4.090 4.240 -0.150 RESID 372 (R): C 179.210 179.210 178.195 1.015 RESID 372 (R): CA 59.110 59.110 58.615 0.495 RESID 372 (R): CB 29.810 29.810 29.599 0.210 RESID 372 (R): H 7.630 7.630 7.889 -0.259 RESID 373 (Q): N 121.420 121.420 120.180 1.240 RESID 373 (Q): HA 4.070 4.070 4.062 0.008 RESID 373 (Q): C 178.770 178.770 178.557 0.213 RESID 373 (Q): CA 58.850 58.850 59.176 -0.326 RESID 373 (Q): CB 28.470 28.470 28.494 -0.024 RESID 373 (Q): H 8.500 8.500 7.995 0.505 RESID 374 (L): N 119.830 119.830 120.589 -0.759 RESID 374 (L): HA 4.030 4.030 4.075 -0.045 RESID 374 (L): C 178.010 178.010 178.733 -0.723 RESID 374 (L): CA 58.720 58.720 58.415 0.305 RESID 374 (L): CB 42.000 42.000 41.630 0.370 RESID 374 (L): H 8.380 8.380 8.871 -0.491 RESID 375 (Y): N 118.100 118.100 119.394 -1.294 RESID 375 (Y): HA 3.550 3.550 4.077 -0.527 RESID 375 (Y): C 178.640 178.640 178.265 0.375 RESID 375 (Y): CA 62.430 62.430 60.628 1.802 RESID 375 (Y): CB 38.090 38.090 37.904 0.186 RESID 375 (Y): H 7.860 7.860 8.058 -0.198 RESID 376 (S): N 114.880 114.880 114.894 -0.014 RESID 376 (S): HA 4.240 4.240 4.015 0.225 RESID 376 (S): C 175.730 175.730 176.280 -0.550 RESID 376 (S): CA 61.560 61.560 61.314 0.246 RESID 376 (S): CB 62.850 62.850 63.192 -0.342 RESID 376 (S): H 8.450 8.450 8.026 0.424 RESID 377 (L): N 120.780 120.780 121.465 -0.685 RESID 377 (L): HA 4.310 4.310 4.132 0.178 RESID 377 (L): C 178.480 178.480 178.078 0.402 RESID 377 (L): CA 57.290 57.290 58.256 -0.966 RESID 377 (L): CB 41.650 41.650 42.930 -1.280 RESID 377 (L): H 7.540 7.540 7.935 -0.395 RESID 378 (I): N 106.340 106.340 114.045 -7.705 RESID 378 (I): HA 4.550 4.550 4.492 0.058 RESID 378 (I): C 174.800 174.800 174.915 -0.115 RESID 378 (I): CA 60.650 60.650 60.584 0.066 RESID 378 (I): CB 41.060 41.060 37.439 3.621 RESID 378 (I): H 7.430 7.430 8.151 -0.721 RESID 379 (G): N 108.400 108.400 108.863 -0.463 RESID 379 (G): C 173.710 173.710 172.473 1.237 RESID 379 (G): CA 45.810 45.810 44.269 1.541 RESID 379 (G): H 8.210 8.210 7.153 1.057 RESID 380 (Y): N 115.480 115.480 122.644 -7.164 RESID 380 (Y): HA 4.650 4.650 4.504 0.146 RESID 380 (Y): CA 56.490 56.490 56.589 -0.099 RESID 380 (Y): CB 38.090 38.090 41.454 -3.364 RESID 380 (Y): H 6.680 6.680 7.458 -0.778 RESID 381 (A): C 180.600 180.600 179.094 1.506 RESID 381 (A): CA 57.100 57.100 54.470 2.630 RESID 381 (A): CB 18.230 18.230 18.806 -0.576 RESID 382 (S): N 110.810 110.810 112.791 -1.981 RESID 382 (S): C 174.270 174.270 174.479 -0.209 RESID 382 (S): CA 60.100 60.100 59.472 0.628 RESID 382 (S): CB 62.480 62.480 63.605 -1.125 RESID 382 (S): H 8.660 8.660 8.208 0.452 RESID 383 (L): N 124.270 124.270 122.496 1.774 RESID 383 (L): HA 3.780 3.780 4.414 -0.634 RESID 383 (L): C 176.420 176.420 175.381 1.039 RESID 383 (L): CA 55.810 55.810 53.256 2.554 RESID 383 (L): CB 41.350 41.350 41.586 -0.236 RESID 383 (L): H 6.850 6.850 7.779 -0.929 RESID 384 (R): N 113.910 113.910 122.117 -8.207 RESID 384 (R): HA 3.800 3.800 4.108 -0.308 RESID 384 (R): C 174.870 174.870 175.636 -0.766 RESID 384 (R): CA 56.520 56.520 56.561 -0.041 RESID 384 (R): CB 27.490 27.490 27.853 -0.363 RESID 384 (R): H 7.520 7.520 8.200 -0.680 RESID 385 (L): N 124.270 124.270 120.430 3.840 RESID 385 (L): HA 4.730 4.730 4.857 -0.128 RESID 385 (L): C 177.320 177.320 176.439 0.881 RESID 385 (L): CA 55.810 55.810 54.343 1.467 RESID 385 (L): CB 42.830 42.830 42.479 0.351 RESID 385 (L): H 8.450 8.450 8.190 0.260 RESID 386 (H): N 125.850 125.850 120.759 5.091 RESID 386 (H): HA 4.860 4.860 4.406 0.454 RESID 386 (H): C 170.390 170.390 172.424 -2.034 RESID 386 (H): CA 55.440 55.440 54.606 0.834 RESID 386 (H): CB 30.370 30.370 33.866 -3.496 RESID 386 (H): H 9.500 9.500 8.630 0.870 RESID 387 (Y): N 118.860 118.860 118.732 0.128 RESID 387 (Y): HA 5.080 5.080 4.651 0.429 RESID 387 (Y): C 176.120 176.120 174.299 1.821 RESID 387 (Y): CA 57.240 57.240 56.075 1.165 RESID 387 (Y): CB 39.280 39.280 39.608 -0.328 RESID 387 (Y): H 8.590 8.590 7.452 1.138 RESID 388 (V): N 124.730 124.730 125.172 -0.442 RESID 388 (V): HA 4.320 4.320 4.570 -0.250 RESID 388 (V): C 175.100 175.100 174.585 0.515 RESID 388 (V): CA 61.030 61.030 59.260 1.770 RESID 388 (V): CB 35.730 35.730 34.983 0.747 RESID 388 (V): H 9.240 9.240 8.526 0.714 RESID 389 (T): N 126.440 126.440 125.938 0.502 RESID 389 (T): HA 4.320 4.320 4.771 -0.451 RESID 389 (T): C 174.200 174.200 175.034 -0.834 RESID 389 (T): CA 62.910 62.910 63.055 -0.145 RESID 389 (T): CB 67.860 67.860 69.006 -1.146 RESID 389 (T): H 9.170 9.170 8.701 0.469 RESID 390 (V): N 127.280 127.280 124.082 3.198 RESID 390 (V): HA 4.150 4.150 4.132 0.018 RESID 390 (V): C 175.790 175.790 175.491 0.299 RESID 390 (V): CA 62.600 62.600 63.330 -0.730 RESID 390 (V): CB 32.330 32.330 32.361 -0.031 RESID 390 (V): H 8.640 8.640 8.874 -0.234 RESID 391 (K): N 121.760 121.760 120.453 1.307 RESID 391 (K): HA 4.540 4.540 4.571 -0.031 RESID 391 (K): C 174.530 174.530 174.284 0.246 RESID 391 (K): CA 56.500 56.500 55.246 1.254 RESID 391 (K): CB 35.730 35.730 35.685 0.045 RESID 391 (K): H 7.790 7.790 7.589 0.201 RESID 392 (K): N 127.760 127.760 119.751 8.009 RESID 392 (K): HA 4.540 4.540 4.853 -0.313 RESID 392 (K): CA 54.330 54.330 52.200 2.130 RESID 392 (K): CB 32.270 32.270 33.708 -1.438 RESID 392 (K): H 8.670 8.670 8.365 0.305 RESID 393 (P): C 176.520 176.520 176.001 0.519 RESID 393 (P): CA 63.300 63.300 63.210 0.090 RESID 393 (P): CB 32.440 32.440 31.688 0.752 RESID 394 (T): N 113.260 113.260 117.099 -3.839 RESID 394 (T): HA 4.660 4.660 4.440 0.220 RESID 394 (T): C 175.030 175.030 174.347 0.683 RESID 394 (T): CA 59.520 59.520 59.574 -0.054 RESID 394 (T): CB 72.590 72.590 70.987 1.603 RESID 394 (T): H 8.280 8.280 8.350 -0.070 RESID 395 (A): N 121.360 121.360 123.453 -2.093 RESID 395 (A): HA 4.700 4.700 4.231 0.469 RESID 395 (A): C 179.470 179.470 178.685 0.785 RESID 395 (A): CA 54.780 54.780 54.451 0.329 RESID 395 (A): CB 18.550 18.550 18.612 -0.062 RESID 395 (A): H 8.580 8.580 8.663 -0.083 RESID 396 (V): N 109.710 109.710 116.071 -6.361 RESID 396 (V): HA 4.080 4.080 4.086 -0.006 RESID 396 (V): C 177.520 177.520 175.916 1.604 RESID 396 (V): CA 62.400 62.400 63.875 -1.475 RESID 396 (V): CB 32.450 32.450 32.538 -0.088 RESID 396 (V): H 7.310 7.310 7.699 -0.389 RESID 397 (D): N 119.200 119.200 120.126 -0.926 RESID 397 (D): HA 5.000 5.000 5.042 -0.042 RESID 397 (D): CA 52.100 52.100 52.325 -0.225 RESID 397 (D): CB 41.540 41.540 43.513 -1.973 RESID 397 (D): H 7.260 7.260 7.961 -0.701 RESID 398 (P): C 175.030 175.030 175.226 -0.196 RESID 398 (P): CA 63.300 63.300 62.654 0.646 RESID 398 (P): CB 31.360 31.360 30.142 1.218 RESID 399 (N): N 118.240 118.240 117.190 1.050 RESID 399 (N): HA 4.650 4.650 4.867 -0.217 RESID 399 (N): C 174.140 174.140 173.996 0.144 RESID 399 (N): CA 54.110 54.110 52.413 1.698 RESID 399 (N): CB 40.760 40.760 41.508 -0.748 RESID 399 (N): H 7.990 7.990 7.886 0.104 RESID 400 (S): N 115.380 115.380 115.041 0.339 RESID 400 (S): HA 4.700 4.700 4.879 -0.179 RESID 400 (S): C 172.780 172.780 172.483 0.297 RESID 400 (S): CA 56.480 56.480 56.922 -0.442 RESID 400 (S): CB 65.720 65.720 65.107 0.613 RESID 400 (S): H 8.710 8.710 8.454 0.256 RESID 401 (I): N 120.820 120.820 122.734 -1.914 RESID 401 (I): HA 5.110 5.110 4.582 0.528 RESID 401 (I): C 175.590 175.590 174.278 1.312 RESID 401 (I): CA 60.770 60.770 60.773 -0.003 RESID 401 (I): CB 40.680 40.680 42.313 -1.633 RESID 401 (I): H 8.220 8.220 8.871 -0.651 RESID 402 (V): N 128.350 128.350 123.939 4.411 RESID 402 (V): HA 4.980 4.980 5.151 -0.171 RESID 402 (V): C 174.340 174.340 174.323 0.017 RESID 402 (V): CA 59.960 59.960 60.349 -0.389 RESID 402 (V): CB 36.210 36.210 36.766 -0.556 RESID 402 (V): H 9.060 9.060 8.732 0.328 RESID 403 (E): N 123.280 123.280 123.073 0.207 RESID 403 (E): HA 4.980 4.980 5.000 -0.020 RESID 403 (E): C 174.830 174.830 175.565 -0.735 RESID 403 (E): CA 53.820 53.820 54.759 -0.939 RESID 403 (E): CB 33.200 33.200 31.467 1.733 RESID 403 (E): H 9.110 9.110 9.169 -0.059 RESID 404 (C): N 123.780 123.780 126.520 -2.740 RESID 404 (C): HA 4.080 4.080 4.933 -0.853 RESID 404 (C): C 173.370 173.370 174.803 -1.433 RESID 404 (C): CA 57.970 57.970 59.593 -1.623 RESID 404 (C): CB 26.890 26.890 27.274 -0.384 RESID 404 (C): H 8.900 8.900 8.821 0.079 RESID 405 (R): N 128.100 128.100 125.161 2.939 RESID 405 (R): HA 5.400 5.400 5.161 0.239 RESID 405 (R): C 174.830 174.830 175.441 -0.611 RESID 405 (R): CA 54.360 54.360 54.539 -0.179 RESID 405 (R): CB 35.440 35.440 31.882 3.558 RESID 405 (R): H 8.840 8.840 8.637 0.203 RESID 406 (V): N 109.230 109.230 112.522 -3.292 RESID 406 (V): HA 4.770 4.770 4.631 0.139 RESID 406 (V): C 179.040 179.040 177.248 1.792 RESID 406 (V): CA 59.890 59.890 59.836 0.054 RESID 406 (V): CB 33.380 33.380 34.299 -0.919 RESID 406 (V): H 7.680 7.680 7.820 -0.140 RESID 407 (G): N 108.330 108.330 110.413 -2.083 RESID 407 (G): C 174.570 174.570 175.011 -0.441 RESID 407 (G): CA 48.020 48.020 47.831 0.189 RESID 407 (G): H 8.440 8.440 8.078 0.362 RESID 408 (D): N 118.580 118.580 120.943 -2.363 RESID 408 (D): HA 4.570 4.570 4.576 -0.006 RESID 408 (D): C 176.990 176.990 177.374 -0.384 RESID 408 (D): CA 54.140 54.140 53.413 0.727 RESID 408 (D): CB 39.680 39.680 40.571 -0.891 RESID 408 (D): H 7.920 7.920 7.773 0.147 RESID 409 (G): N 108.240 108.240 107.793 0.447 RESID 409 (G): C 174.070 174.070 174.524 -0.454 RESID 409 (G): CA 44.930 44.930 45.698 -0.768 RESID 409 (G): H 8.370 8.370 8.398 -0.028 RESID 410 (T): N 119.570 119.570 115.994 3.576 RESID 410 (T): HA 3.990 3.990 4.453 -0.463 RESID 410 (T): C 173.110 173.110 173.766 -0.656 RESID 410 (T): CA 65.630 65.630 61.569 4.061 RESID 410 (T): CB 68.420 68.420 71.007 -2.587 RESID 410 (T): H 8.090 8.090 7.545 0.545 RESID 411 (V): N 127.040 127.040 124.151 2.889 RESID 411 (V): HA 4.020 4.020 4.137 -0.117 RESID 411 (V): C 176.390 176.390 176.273 0.117 RESID 411 (V): CA 62.690 62.690 62.636 0.054 RESID 411 (V): CB 32.230 32.230 31.761 0.469 RESID 411 (V): H 8.460 8.460 8.429 0.031 RESID 412 (L): N 128.380 128.380 125.036 3.344 RESID 412 (L): HA 4.350 4.350 4.584 -0.234 RESID 412 (L): C 177.350 177.350 176.931 0.419 RESID 412 (L): CA 55.620 55.620 55.652 -0.032 RESID 412 (L): CB 43.140 43.140 42.249 0.891 RESID 412 (L): H 9.260 9.260 8.403 0.857 RESID 413 (G): N 102.380 102.380 104.137 -1.757 RESID 413 (G): C 170.790 170.790 172.943 -2.153 RESID 413 (G): CA 45.240 45.240 44.597 0.643 RESID 413 (G): H 7.250 7.250 7.782 -0.532 RESID 414 (T): N 118.690 118.690 115.422 3.268 RESID 414 (T): HA 5.080 5.080 4.927 0.153 RESID 414 (T): C 173.080 173.080 173.768 -0.688 RESID 414 (T): CA 62.770 62.770 62.092 0.679 RESID 414 (T): CB 70.650 70.650 72.357 -1.707 RESID 414 (T): H 8.610 8.610 8.798 -0.188 RESID 415 (G): N 115.550 115.550 111.925 3.625 RESID 415 (G): C 170.690 170.690 171.515 -0.825 RESID 415 (G): CA 44.020 44.020 45.101 -1.081 RESID 415 (G): H 9.510 9.510 8.931 0.579 RESID 416 (V): N 119.950 119.950 122.650 -2.700 RESID 416 (V): HA 5.310 5.310 4.521 0.789 RESID 416 (V): C 176.260 176.260 174.995 1.265 RESID 416 (V): CA 59.760 59.760 61.241 -1.481 RESID 416 (V): CB 34.900 34.900 34.331 0.569 RESID 416 (V): H 8.000 8.000 8.513 -0.513 RESID 417 (G): N 109.190 109.190 112.323 -3.133 RESID 417 (G): C 172.910 172.910 173.503 -0.593 RESID 417 (G): CA 45.540 45.540 44.035 1.505 RESID 417 (G): H 8.340 8.340 8.069 0.271 RESID 418 (R): N 118.580 118.580 118.883 -0.303 RESID 418 (R): HA 4.370 4.370 3.945 0.425 RESID 418 (R): C 175.000 175.000 175.451 -0.451 RESID 418 (R): CA 57.990 57.990 58.323 -0.333 RESID 418 (R): CB 30.010 30.010 30.497 -0.487 RESID 418 (R): H 8.800 8.800 8.646 0.154 RESID 419 (N): N 110.790 110.790 113.963 -3.173 RESID 419 (N): HA 4.660 4.660 4.859 -0.199 RESID 419 (N): C 174.770 174.770 175.299 -0.529 RESID 419 (N): CA 51.780 51.780 51.882 -0.102 RESID 419 (N): CB 40.890 40.890 41.078 -0.188 RESID 419 (N): H 7.320 7.320 7.578 -0.258 RESID 420 (I): N 118.080 118.080 119.875 -1.795 RESID 420 (I): HA 3.680 3.680 3.905 -0.225 RESID 420 (I): C 178.110 178.110 177.425 0.685 RESID 420 (I): CA 64.520 64.520 64.037 0.483 RESID 420 (I): CB 38.370 38.370 38.214 0.156 RESID 420 (I): H 8.400 8.400 8.529 -0.129 RESID 421 (K): N 124.600 124.600 122.133 2.467 RESID 421 (K): HA 3.960 3.960 4.255 -0.295 RESID 421 (K): C 179.240 179.240 177.960 1.280 RESID 421 (K): CA 59.780 59.780 59.179 0.601 RESID 421 (K): CB 31.530 31.530 31.580 -0.050 RESID 421 (K): H 8.090 8.090 8.033 0.057 RESID 422 (I): N 119.330 119.330 119.103 0.227 RESID 422 (I): HA 3.730 3.730 3.770 -0.040 RESID 422 (I): C 175.560 175.560 178.005 -2.445 RESID 422 (I): CA 63.350 63.350 62.789 0.561 RESID 422 (I): CB 38.010 38.010 36.370 1.640 RESID 422 (I): H 8.470 8.470 8.128 0.342 RESID 423 (A): N 121.950 121.950 122.399 -0.449 RESID 423 (A): HA 3.600 3.600 4.006 -0.406 RESID 423 (A): C 179.340 179.340 179.436 -0.096 RESID 423 (A): CA 55.940 55.940 55.288 0.652 RESID 423 (A): CB 18.210 18.210 18.306 -0.096 RESID 423 (A): H 8.030 8.030 7.858 0.172 RESID 424 (G): N 104.130 104.130 107.997 -3.867 RESID 424 (G): C 175.060 175.060 176.094 -1.034 RESID 424 (G): CA 47.320 47.320 46.939 0.381 RESID 424 (G): H 8.000 8.000 7.468 0.532 RESID 425 (I): N 122.450 122.450 123.076 -0.626 RESID 425 (I): HA 3.520 3.520 3.519 0.001 RESID 425 (I): C 178.340 178.340 177.764 0.576 RESID 425 (I): CA 65.450 65.450 65.811 -0.361 RESID 425 (I): CB 37.460 37.460 37.616 -0.156 RESID 425 (I): H 7.600 7.600 8.757 -1.157 RESID 426 (R): N 118.170 118.170 119.630 -1.460 RESID 426 (R): HA 4.100 4.100 3.907 0.193 RESID 426 (R): C 178.540 178.540 178.950 -0.410 RESID 426 (R): CA 59.480 59.480 59.239 0.241 RESID 426 (R): CB 29.490 29.490 29.812 -0.322 RESID 426 (R): H 8.300 8.300 7.893 0.407 RESID 427 (A): N 124.330 124.330 121.675 2.655 RESID 427 (A): HA 3.720 3.720 4.338 -0.618 RESID 427 (A): C 179.140 179.140 179.197 -0.057 RESID 427 (A): CA 55.920 55.920 54.793 1.127 RESID 427 (A): CB 18.220 18.220 18.487 -0.267 RESID 427 (A): H 8.240 8.240 8.284 -0.044 RESID 428 (A): N 120.240 120.240 121.945 -1.705 RESID 428 (A): HA 4.130 4.130 3.968 0.162 RESID 428 (A): C 179.370 179.370 179.943 -0.573 RESID 428 (A): CA 55.020 55.020 55.520 -0.500 RESID 428 (A): CB 17.630 17.630 18.015 -0.385 RESID 428 (A): H 7.720 7.720 8.630 -0.910 RESID 429 (E): N 117.580 117.580 118.131 -0.551 RESID 429 (E): HA 3.800 3.800 3.969 -0.169 RESID 429 (E): C 179.570 179.570 178.418 1.152 RESID 429 (E): CA 59.790 59.790 60.011 -0.221 RESID 429 (E): CB 29.950 29.950 29.645 0.305 RESID 429 (E): H 8.730 8.730 8.296 0.434 RESID 430 (N): N 117.240 117.240 118.750 -1.510 RESID 430 (N): HA 4.530 4.530 4.383 0.147 RESID 430 (N): C 178.710 178.710 177.300 1.410 RESID 430 (N): CA 56.220 56.220 56.122 0.098 RESID 430 (N): CB 38.690 38.690 38.583 0.107 RESID 430 (N): H 8.260 8.260 8.275 -0.015 RESID 431 (A): N 126.170 126.170 121.759 4.411 RESID 431 (A): HA 4.200 4.200 4.158 0.042 RESID 431 (A): C 178.970 178.970 180.277 -1.307 RESID 431 (A): CA 55.360 55.360 54.578 0.782 RESID 431 (A): CB 19.410 19.410 18.837 0.573 RESID 431 (A): H 8.160 8.160 8.367 -0.207 RESID 432 (L): N 114.310 114.310 120.458 -6.148 RESID 432 (L): HA 3.960 3.960 3.997 -0.037 RESID 432 (L): C 177.480 177.480 178.317 -0.837 RESID 432 (L): CA 56.770 56.770 57.810 -1.040 RESID 432 (L): CB 42.260 42.260 42.108 0.152 RESID 432 (L): H 7.980 7.980 8.158 -0.178 RESID 433 (R): N 115.000 115.000 115.233 -0.233 RESID 433 (R): HA 4.190 4.190 4.059 0.131 RESID 433 (R): C 176.650 176.650 175.883 0.767 RESID 433 (R): CA 56.970 56.970 58.109 -1.139 RESID 433 (R): CB 30.880 30.880 30.017 0.863 RESID 433 (R): H 7.250 7.250 8.480 -1.230 RESID 434 (D): N 120.660 120.660 120.655 0.005 RESID 434 (D): HA 4.790 4.790 4.818 -0.028 RESID 434 (D): C 175.060 175.060 176.253 -1.193 RESID 434 (D): CA 52.350 52.350 53.919 -1.569 RESID 434 (D): CB 39.590 39.590 41.024 -1.434 RESID 434 (D): H 7.700 7.700 7.893 -0.193 RESID 435 (K): N 122.980 122.980 125.716 -2.736 RESID 435 (K): HA 3.890 3.890 3.944 -0.054 RESID 435 (K): C 178.510 178.510 178.099 0.411 RESID 435 (K): CA 59.480 59.480 60.103 -0.623 RESID 435 (K): CB 32.430 32.430 32.369 0.061 RESID 435 (K): H 7.840 7.840 8.186 -0.346 RESID 436 (K): N 118.400 118.400 120.736 -2.336 RESID 436 (K): HA 4.140 4.140 3.971 0.169 RESID 436 (K): C 179.540 179.540 179.351 0.189 RESID 436 (K): CA 59.230 59.230 59.553 -0.323 RESID 436 (K): CB 32.180 32.180 31.305 0.875 RESID 436 (K): H 8.180 8.180 8.379 -0.199 RESID 437 (M): N 121.870 121.870 116.528 5.342 RESID 437 (M): HA 4.280 4.280 4.077 0.203 RESID 437 (M): C 178.410 178.410 178.438 -0.028 RESID 437 (M): CA 58.080 58.080 57.858 0.222 RESID 437 (M): CB 31.590 31.590 31.060 0.530 RESID 437 (M): H 7.560 7.560 7.626 -0.066 RESID 438 (L): N 119.120 119.120 122.327 -3.207 RESID 438 (L): HA 4.060 4.060 4.046 0.014 RESID 438 (L): C 179.670 179.670 179.346 0.324 RESID 438 (L): CA 58.220 58.220 58.763 -0.543 RESID 438 (L): CB 41.910 41.910 40.619 1.291 RESID 438 (L): H 8.230 8.230 8.221 0.009 RESID 439 (D): N 118.070 118.070 117.845 0.225 RESID 439 (D): HA 4.360 4.360 4.432 -0.072 RESID 439 (D): C 178.110 178.110 178.835 -0.725 RESID 439 (D): CA 57.430 57.430 57.462 -0.032 RESID 439 (D): CB 41.390 41.390 40.806 0.584 RESID 439 (D): H 8.170 8.170 8.599 -0.429 RESID 440 (F): N 119.700 119.700 121.870 -2.170 RESID 440 (F): HA 4.060 4.060 4.124 -0.064 RESID 440 (F): C 178.610 178.610 177.197 1.413 RESID 440 (F): CA 61.840 61.840 61.426 0.414 RESID 440 (F): CB 38.680 38.680 38.980 -0.300 RESID 440 (F): H 7.710 7.710 7.900 -0.190 RESID 441 (Y): N 117.670 117.670 118.900 -1.230 RESID 441 (Y): HA 4.080 4.080 4.180 -0.100 RESID 441 (Y): C 178.510 178.510 178.145 0.365 RESID 441 (Y): CA 63.310 63.310 60.948 2.362 RESID 441 (Y): CB 38.200 38.200 37.332 0.868 RESID 441 (Y): H 8.290 8.290 8.921 -0.631 RESID 442 (A): N 124.830 124.830 121.712 3.118 RESID 442 (A): HA 4.180 4.180 3.547 0.633 RESID 442 (A): C 181.130 181.130 179.313 1.817 RESID 442 (A): CA 55.930 55.930 55.460 0.470 RESID 442 (A): CB 18.220 18.220 18.219 0.001 RESID 442 (A): H 9.030 9.030 8.959 0.071 RESID 443 (K): N 119.030 119.030 118.431 0.599 RESID 443 (K): HA 3.960 3.960 3.836 0.124 RESID 443 (K): C 179.040 179.040 179.082 -0.042 RESID 443 (K): CA 59.040 59.040 59.204 -0.164 RESID 443 (K): CB 32.370 32.370 31.881 0.489 RESID 443 (K): H 7.830 7.830 7.900 -0.070 RESID 444 (Q): N 119.520 119.520 118.196 1.324 RESID 444 (Q): HA 3.970 3.970 3.899 0.071 RESID 444 (Q): C 178.210 178.210 177.260 0.950 RESID 444 (Q): CA 58.470 58.470 58.525 -0.055 RESID 444 (Q): CB 28.910 28.910 28.696 0.214 RESID 444 (Q): H 7.520 7.520 8.049 -0.529 RESID 445 (R): N 119.400 119.400 118.640 0.760 RESID 445 (R): HA 3.990 3.990 3.828 0.162 RESID 445 (R): C 177.580 177.580 178.380 -0.800 RESID 445 (R): CA 59.490 59.490 57.973 1.517 RESID 445 (R): CB 29.770 29.770 29.278 0.492 RESID 445 (R): H 8.090 8.090 7.801 0.289 RESID 446 (A): N 119.780 119.780 119.322 0.458 RESID 446 (A): HA 4.100 4.100 4.147 -0.047 RESID 446 (A): C 175.460 175.460 177.735 -2.275 RESID 446 (A): CA 53.520 53.520 53.570 -0.050 RESID 446 (A): CB 18.500 18.500 19.014 -0.514 RESID 446 (A): H 7.510 7.510 7.576 -0.066 RESID 447 (A): N 119.620 119.620 120.007 -0.387 RESID 447 (A): HA 4.230 4.230 4.388 -0.158 RESID 447 (A): C 177.420 177.420 176.956 0.464 RESID 447 (A): CA 52.270 52.270 51.793 0.477 RESID 447 (A): CB 19.090 19.090 18.640 0.450 RESID 447 (A): H 7.310 7.310 7.497 -0.187 RESID 448 (I): N 121.060 121.060 114.716 6.344 RESID 448 (I): HA 4.240 4.240 4.629 -0.389 RESID 448 (I): CA 58.960 58.960 58.405 0.555 RESID 448 (I): CB 38.010 38.010 38.952 -0.942 RESID 448 (I): H 7.300 7.300 7.165 0.135 RESID 449 (P): C 176.990 176.990 176.503 0.487 RESID 449 (P): CA 63.100 63.100 63.547 -0.447 RESID 449 (P): CB 31.940 31.940 32.136 -0.196 RESID 450 (R): N 121.790 121.790 117.595 4.195 RESID 450 (R): HA 4.360 4.360 4.393 -0.033 RESID 450 (R): C 176.560 176.560 174.572 1.988 RESID 450 (R): CA 56.220 56.220 56.399 -0.179 RESID 450 (R): CB 30.860 30.860 29.955 0.905 RESID 450 (R): H 8.400 8.400 7.781 0.619 RESID 451 (S): N 116.620 116.620 119.261 -2.641 RESID 451 (S): HA 4.570 4.570 4.742 -0.172 RESID 451 (S): C 174.470 174.470 173.286 1.184 RESID 451 (S): CA 58.490 58.490 58.186 0.304 RESID 451 (S): CB 63.810 63.810 63.261 0.549 RESID 451 (S): H 8.330 8.330 8.730 -0.400 RESID 452 (E): N 123.060 123.060 119.713 3.347 RESID 452 (E): HA 4.400 4.400 4.340 0.060 RESID 452 (E): C 175.560 175.560 174.754 0.806 RESID 452 (E): CA 56.590 56.590 57.220 -0.630 RESID 452 (E): CB 30.340 30.340 29.768 0.572 RESID 452 (E): H 8.390 8.390 8.503 -0.113 N HA C CA CB H RESID 366 (L): 3.304 0.328 1.296 -0.034 0.889 0.246 RESID 367 (D): 0.583 -0.119 -0.080 0.655 -1.478 0.024 RESID 368 (M): 4.339 -0.062 0.042 -0.671 -1.921 0.113 RESID 369 (N): 0.202 -0.246 1.838 0.094 0.659 -0.030 RESID 370 (A): -4.009 -0.185 0.947 1.610 0.980 -0.177 RESID 371 (K): -5.436 -0.305 1.630 1.415 0.747 -0.554 RESID 372 (R): 0.547 -0.150 1.015 0.495 0.210 -0.259 RESID 373 (Q): 1.240 0.008 0.213 -0.326 -0.024 0.505 RESID 374 (L): -0.759 -0.045 -0.723 0.305 0.370 -0.491 RESID 375 (Y): -1.294 -0.527 0.375 1.802 0.186 -0.198 RESID 376 (S): -0.014 0.225 -0.550 0.246 -0.342 0.424 RESID 377 (L): -0.685 0.178 0.402 -0.966 -1.280 -0.395 RESID 378 (I): -7.705 0.058 -0.115 0.066 3.621 -0.721 RESID 379 (G): -0.463 ----- 1.237 1.541 ----- 1.057 RESID 380 (Y): -7.164 0.146 ----- -0.099 -3.364 -0.778 RESID 381 (A): ----- ----- 1.506 2.630 -0.576 ----- RESID 382 (S): -1.981 ----- -0.209 0.628 -1.125 0.452 RESID 383 (L): 1.774 -0.634 1.039 2.554 -0.236 -0.929 RESID 384 (R): -8.207 -0.308 -0.766 -0.041 -0.363 -0.680 RESID 385 (L): 3.840 -0.128 0.881 1.467 0.351 0.260 RESID 386 (H): 5.091 0.454 -2.034 0.834 -3.496 0.870 RESID 387 (Y): 0.128 0.429 1.821 1.165 -0.328 1.138 RESID 388 (V): -0.442 -0.250 0.515 1.770 0.747 0.714 RESID 389 (T): 0.502 -0.451 -0.834 -0.145 -1.146 0.469 RESID 390 (V): 3.198 0.018 0.299 -0.730 -0.031 -0.234 RESID 391 (K): 1.307 -0.031 0.246 1.254 0.045 0.201 RESID 392 (K): 8.009 -0.313 ----- 2.130 -1.438 0.305 RESID 393 (P): ----- ----- 0.519 0.090 0.752 ----- RESID 394 (T): -3.839 0.220 0.683 -0.054 1.603 -0.070 RESID 395 (A): -2.093 0.469 0.785 0.329 -0.062 -0.083 RESID 396 (V): -6.361 -0.006 1.604 -1.475 -0.088 -0.389 RESID 397 (D): -0.926 -0.042 ----- -0.225 -1.973 -0.701 RESID 398 (P): ----- ----- -0.196 0.646 1.218 ----- RESID 399 (N): 1.050 -0.217 0.144 1.698 -0.748 0.104 RESID 400 (S): 0.339 -0.179 0.297 -0.442 0.613 0.256 RESID 401 (I): -1.914 0.528 1.312 -0.003 -1.633 -0.651 RESID 402 (V): 4.411 -0.171 0.017 -0.389 -0.556 0.328 RESID 403 (E): 0.207 -0.020 -0.735 -0.939 1.733 -0.059 RESID 404 (C): -2.740 -0.853 -1.433 -1.623 -0.384 0.079 RESID 405 (R): 2.939 0.239 -0.611 -0.179 3.558 0.203 RESID 406 (V): -3.292 0.139 1.792 0.054 -0.919 -0.140 RESID 407 (G): -2.083 ----- -0.441 0.189 ----- 0.362 RESID 408 (D): -2.363 -0.006 -0.384 0.727 -0.891 0.147 RESID 409 (G): 0.447 ----- -0.454 -0.768 ----- -0.028 RESID 410 (T): 3.576 -0.463 -0.656 4.061 -2.587 0.545 RESID 411 (V): 2.889 -0.117 0.117 0.054 0.469 0.031 RESID 412 (L): 3.344 -0.234 0.419 -0.032 0.891 0.857 RESID 413 (G): -1.757 ----- -2.153 0.643 ----- -0.532 RESID 414 (T): 3.268 0.153 -0.688 0.679 -1.707 -0.188 RESID 415 (G): 3.625 ----- -0.825 -1.081 ----- 0.579 RESID 416 (V): -2.700 0.789 1.265 -1.481 0.569 -0.513 RESID 417 (G): -3.133 ----- -0.593 1.505 ----- 0.271 RESID 418 (R): -0.303 0.425 -0.451 -0.333 -0.487 0.154 RESID 419 (N): -3.173 -0.199 -0.529 -0.102 -0.188 -0.258 RESID 420 (I): -1.795 -0.225 0.685 0.483 0.156 -0.129 RESID 421 (K): 2.467 -0.295 1.280 0.601 -0.050 0.057 RESID 422 (I): 0.227 -0.040 -2.445 0.561 1.640 0.342 RESID 423 (A): -0.449 -0.406 -0.096 0.652 -0.096 0.172 RESID 424 (G): -3.867 ----- -1.034 0.381 ----- 0.532 RESID 425 (I): -0.626 0.001 0.576 -0.361 -0.156 -1.157 RESID 426 (R): -1.460 0.193 -0.410 0.241 -0.322 0.407 RESID 427 (A): 2.655 -0.618 -0.057 1.127 -0.267 -0.044 RESID 428 (A): -1.705 0.162 -0.573 -0.500 -0.385 -0.910 RESID 429 (E): -0.551 -0.169 1.152 -0.221 0.305 0.434 RESID 430 (N): -1.510 0.147 1.410 0.098 0.107 -0.015 RESID 431 (A): 4.411 0.042 -1.307 0.782 0.573 -0.207 RESID 432 (L): -6.148 -0.037 -0.837 -1.040 0.152 -0.178 RESID 433 (R): -0.233 0.131 0.767 -1.139 0.863 -1.230 RESID 434 (D): 0.005 -0.028 -1.193 -1.569 -1.434 -0.193 RESID 435 (K): -2.736 -0.054 0.411 -0.623 0.061 -0.346 RESID 436 (K): -2.336 0.169 0.189 -0.323 0.875 -0.199 RESID 437 (M): 5.342 0.203 -0.028 0.222 0.530 -0.066 RESID 438 (L): -3.207 0.014 0.324 -0.543 1.291 0.009 RESID 439 (D): 0.225 -0.072 -0.725 -0.032 0.584 -0.429 RESID 440 (F): -2.170 -0.064 1.413 0.414 -0.300 -0.190 RESID 441 (Y): -1.230 -0.100 0.365 2.362 0.868 -0.631 RESID 442 (A): 3.118 0.633 1.817 0.470 0.001 0.071 RESID 443 (K): 0.599 0.124 -0.042 -0.164 0.489 -0.070 RESID 444 (Q): 1.324 0.071 0.950 -0.055 0.214 -0.529 RESID 445 (R): 0.760 0.162 -0.800 1.517 0.492 0.289 RESID 446 (A): 0.458 -0.047 -2.275 -0.050 -0.514 -0.066 RESID 447 (A): -0.387 -0.158 0.464 0.477 0.450 -0.187 RESID 448 (I): 6.344 -0.389 ----- 0.555 -0.942 0.135 RESID 449 (P): ----- ----- 0.487 -0.447 -0.196 ----- RESID 450 (R): 4.195 -0.033 1.988 -0.179 0.905 0.619 RESID 451 (S): -2.641 -0.172 1.184 0.304 0.549 -0.400 RESID 452 (E): 3.347 0.060 0.806 -0.630 0.572 -0.113 DATA CS_STAT_INFO N RMS: 3.172 ppm Count: 83 Average Difference: 0.148 +/- 3.188 ppm DATA CS_STAT_INFO HA RMS: 0.340 ppm Count: 89 Average Difference: 0.048 +/- 0.339 ppm DATA CS_STAT_INFO C RMS: 1.001 ppm Count: 84 Average Difference: -0.156 +/- 0.995 ppm DATA CS_STAT_INFO CA RMS: 1.035 ppm Count: 88 Average Difference: -0.268 +/- 1.006 ppm DATA CS_STAT_INFO CB RMS: 1.155 ppm Count: 81 Average Difference: 0.023 +/- 1.161 ppm DATA CS_STAT_INFO HN RMS: 0.467 ppm Count: 83 Average Difference: 0.031 +/- 0.469 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 365 (S): C 174.340 174.340 173.707 0.633 RESID 365 (S): CA 58.460 58.460 58.304 0.156 RESID 365 (S): CB 63.780 63.780 64.566 -0.786 RESID 366 (L): N 124.110 124.110 122.514 1.596 RESID 366 (L): HA 4.430 4.430 4.620 -0.190 RESID 366 (L): C 176.490 176.490 176.233 0.257 RESID 366 (L): CA 55.810 55.810 54.508 1.302 RESID 366 (L): CB 43.060 43.060 44.106 -1.046 RESID 366 (L): H 8.320 8.320 7.558 0.762 RESID 367 (D): N 122.580 122.580 121.059 1.521 RESID 367 (D): HA 4.710 4.710 4.769 -0.059 RESID 367 (D): C 176.160 176.160 175.665 0.495 RESID 367 (D): CA 53.960 53.960 54.251 -0.291 RESID 367 (D): CB 40.420 40.420 41.510 -1.090 RESID 367 (D): H 8.440 8.440 8.482 -0.042 RESID 368 (M): N 121.430 121.430 118.559 2.871 RESID 368 (M): HA 4.420 4.420 4.655 -0.235 RESID 368 (M): C 176.420 176.420 176.023 0.397 RESID 368 (M): CA 55.440 55.440 56.487 -1.048 RESID 368 (M): CB 31.950 31.950 34.224 -2.274 RESID 368 (M): H 8.260 8.260 8.475 -0.215 RESID 369 (N): N 118.940 118.940 117.769 1.171 RESID 369 (N): HA 4.710 4.710 4.915 -0.205 RESID 369 (N): C 176.220 176.220 174.467 1.753 RESID 369 (N): CA 52.850 52.850 52.252 0.598 RESID 369 (N): CB 39.300 39.300 39.444 -0.144 RESID 369 (N): H 8.250 8.250 8.144 0.106 RESID 370 (A): N 122.770 122.770 125.978 -3.208 RESID 370 (A): HA 3.970 3.970 4.191 -0.221 RESID 370 (A): C 179.140 179.140 178.436 0.704 RESID 370 (A): CA 56.390 56.390 54.762 1.628 RESID 370 (A): CB 20.180 20.180 19.245 0.935 RESID 370 (A): H 8.310 8.310 8.580 -0.270 RESID 371 (K): N 114.270 114.270 119.481 -5.211 RESID 371 (K): HA 3.870 3.870 4.189 -0.319 RESID 371 (K): C 180.460 180.460 178.740 1.720 RESID 371 (K): CA 60.260 60.260 58.668 1.592 RESID 371 (K): CB 32.080 32.080 31.649 0.431 RESID 371 (K): H 7.920 7.920 8.418 -0.498 RESID 372 (R): N 121.090 121.090 120.991 0.099 RESID 372 (R): HA 4.090 4.090 4.200 -0.110 RESID 372 (R): C 179.210 179.210 178.365 0.845 RESID 372 (R): CA 59.110 59.110 59.140 -0.030 RESID 372 (R): CB 29.810 29.810 29.543 0.267 RESID 372 (R): H 7.630 7.630 8.315 -0.685 RESID 373 (Q): N 121.420 121.420 119.722 1.698 RESID 373 (Q): HA 4.070 4.070 4.082 -0.012 RESID 373 (Q): C 178.770 178.770 178.626 0.144 RESID 373 (Q): CA 58.850 58.850 59.056 -0.206 RESID 373 (Q): CB 28.470 28.470 28.443 0.027 RESID 373 (Q): H 8.500 8.500 7.835 0.665 RESID 374 (L): N 119.830 119.830 121.372 -1.542 RESID 374 (L): HA 4.030 4.030 4.109 -0.079 RESID 374 (L): C 178.010 178.010 178.542 -0.532 RESID 374 (L): CA 58.720 58.720 58.126 0.594 RESID 374 (L): CB 42.000 42.000 41.391 0.609 RESID 374 (L): H 8.380 8.380 8.863 -0.483 RESID 375 (Y): N 118.100 118.100 119.943 -1.843 RESID 375 (Y): HA 3.550 3.550 4.115 -0.565 RESID 375 (Y): C 178.640 178.640 178.203 0.437 RESID 375 (Y): CA 62.430 62.430 60.446 1.984 RESID 375 (Y): CB 38.090 38.090 37.954 0.136 RESID 375 (Y): H 7.860 7.860 8.937 -1.077 RESID 376 (S): N 114.880 114.880 114.288 0.592 RESID 376 (S): HA 4.240 4.240 4.021 0.219 RESID 376 (S): C 175.730 175.730 175.833 -0.103 RESID 376 (S): CA 61.560 61.560 61.282 0.278 RESID 376 (S): CB 62.850 62.850 63.412 -0.562 RESID 376 (S): H 8.450 8.450 7.977 0.473 RESID 377 (L): N 120.780 120.780 120.375 0.405 RESID 377 (L): HA 4.310 4.310 3.992 0.318 RESID 377 (L): C 178.480 178.480 178.554 -0.074 RESID 377 (L): CA 57.290 57.290 58.072 -0.782 RESID 377 (L): CB 41.650 41.650 42.452 -0.802 RESID 377 (L): H 7.540 7.540 7.765 -0.225 RESID 378 (I): N 106.340 106.340 113.326 -6.986 RESID 378 (I): HA 4.550 4.550 4.283 0.267 RESID 378 (I): C 174.800 174.800 176.695 -1.895 RESID 378 (I): CA 60.650 60.650 61.890 -1.240 RESID 378 (I): CB 41.060 41.060 39.474 1.586 RESID 378 (I): H 7.430 7.430 8.093 -0.663 RESID 379 (G): N 108.400 108.400 108.187 0.213 RESID 379 (G): C 173.710 173.710 172.986 0.724 RESID 379 (G): CA 45.810 45.810 45.986 -0.175 RESID 379 (G): H 8.210 8.210 7.639 0.571 RESID 380 (Y): N 115.480 115.480 122.868 -7.388 RESID 380 (Y): HA 4.650 4.650 4.397 0.253 RESID 380 (Y): CA 56.490 56.490 57.152 -0.662 RESID 380 (Y): CB 38.090 38.090 41.944 -3.854 RESID 380 (Y): H 6.680 6.680 7.723 -1.043 RESID 381 (A): C 180.600 180.600 178.963 1.637 RESID 381 (A): CA 57.100 57.100 54.898 2.203 RESID 381 (A): CB 18.230 18.230 18.908 -0.678 RESID 382 (S): N 110.810 110.810 114.256 -3.446 RESID 382 (S): C 174.270 174.270 175.211 -0.941 RESID 382 (S): CA 60.100 60.100 60.154 -0.054 RESID 382 (S): CB 62.480 62.480 62.486 -0.006 RESID 382 (S): H 8.660 8.660 8.056 0.604 RESID 383 (L): N 124.270 124.270 121.858 2.412 RESID 383 (L): HA 3.780 3.780 4.499 -0.719 RESID 383 (L): C 176.420 176.420 175.752 0.668 RESID 383 (L): CA 55.810 55.810 53.292 2.518 RESID 383 (L): CB 41.350 41.350 41.546 -0.196 RESID 383 (L): H 6.850 6.850 7.958 -1.108 RESID 384 (R): N 113.910 113.910 122.060 -8.150 RESID 384 (R): HA 3.800 3.800 4.044 -0.244 RESID 384 (R): C 174.870 174.870 175.720 -0.850 RESID 384 (R): CA 56.520 56.520 56.652 -0.132 RESID 384 (R): CB 27.490 27.490 28.099 -0.609 RESID 384 (R): H 7.520 7.520 7.418 0.102 RESID 385 (L): N 124.270 124.270 121.267 3.003 RESID 385 (L): HA 4.730 4.730 4.774 -0.044 RESID 385 (L): C 177.320 177.320 176.055 1.265 RESID 385 (L): CA 55.810 55.810 53.892 1.918 RESID 385 (L): CB 42.830 42.830 42.659 0.171 RESID 385 (L): H 8.450 8.450 8.042 0.408 RESID 386 (H): N 125.850 125.850 120.661 5.189 RESID 386 (H): HA 4.860 4.860 4.505 0.355 RESID 386 (H): C 170.390 170.390 172.436 -2.046 RESID 386 (H): CA 55.440 55.440 54.814 0.626 RESID 386 (H): CB 30.370 30.370 34.153 -3.783 RESID 386 (H): H 9.500 9.500 8.652 0.848 RESID 387 (Y): N 118.860 118.860 119.407 -0.547 RESID 387 (Y): HA 5.080 5.080 4.982 0.098 RESID 387 (Y): C 176.120 176.120 174.717 1.403 RESID 387 (Y): CA 57.240 57.240 56.304 0.936 RESID 387 (Y): CB 39.280 39.280 39.661 -0.381 RESID 387 (Y): H 8.590 8.590 7.381 1.209 RESID 388 (V): N 124.730 124.730 125.367 -0.637 RESID 388 (V): HA 4.320 4.320 4.575 -0.255 RESID 388 (V): C 175.100 175.100 174.586 0.514 RESID 388 (V): CA 61.030 61.030 59.303 1.727 RESID 388 (V): CB 35.730 35.730 35.013 0.717 RESID 388 (V): H 9.240 9.240 9.146 0.094 RESID 389 (T): N 126.440 126.440 125.286 1.154 RESID 389 (T): HA 4.320 4.320 4.695 -0.375 RESID 389 (T): C 174.200 174.200 174.613 -0.413 RESID 389 (T): CA 62.910 62.910 61.969 0.941 RESID 389 (T): CB 67.860 67.860 68.574 -0.714 RESID 389 (T): H 9.170 9.170 8.655 0.515 RESID 390 (V): N 127.280 127.280 125.244 2.036 RESID 390 (V): HA 4.150 4.150 4.214 -0.064 RESID 390 (V): C 175.790 175.790 176.084 -0.294 RESID 390 (V): CA 62.600 62.600 63.330 -0.730 RESID 390 (V): CB 32.330 32.330 32.398 -0.067 RESID 390 (V): H 8.640 8.640 9.108 -0.468 RESID 391 (K): N 121.760 121.760 119.689 2.071 RESID 391 (K): HA 4.540 4.540 4.703 -0.163 RESID 391 (K): C 174.530 174.530 174.440 0.090 RESID 391 (K): CA 56.500 56.500 55.390 1.110 RESID 391 (K): CB 35.730 35.730 36.044 -0.314 RESID 391 (K): H 7.790 7.790 7.636 0.154 RESID 392 (K): N 127.760 127.760 119.593 8.167 RESID 392 (K): HA 4.540 4.540 4.597 -0.057 RESID 392 (K): CA 54.330 54.330 53.058 1.272 RESID 392 (K): CB 32.270 32.270 32.464 -0.194 RESID 392 (K): H 8.670 8.670 8.274 0.396 RESID 393 (P): C 176.520 176.520 176.092 0.428 RESID 393 (P): CA 63.300 63.300 63.231 0.069 RESID 393 (P): CB 32.440 32.440 31.617 0.823 RESID 394 (T): N 113.260 113.260 115.862 -2.602 RESID 394 (T): HA 4.660 4.660 4.429 0.231 RESID 394 (T): C 175.030 175.030 174.204 0.826 RESID 394 (T): CA 59.520 59.520 60.335 -0.815 RESID 394 (T): CB 72.590 72.590 71.115 1.475 RESID 394 (T): H 8.280 8.280 8.125 0.155 RESID 395 (A): N 121.360 121.360 123.038 -1.678 RESID 395 (A): HA 4.700 4.700 4.197 0.503 RESID 395 (A): C 179.470 179.470 178.768 0.702 RESID 395 (A): CA 54.780 54.780 54.490 0.290 RESID 395 (A): CB 18.550 18.550 18.487 0.063 RESID 395 (A): H 8.580 8.580 8.631 -0.051 RESID 396 (V): N 109.710 109.710 114.746 -5.036 RESID 396 (V): HA 4.080 4.080 3.899 0.181 RESID 396 (V): C 177.520 177.520 176.108 1.412 RESID 396 (V): CA 62.400 62.400 64.322 -1.922 RESID 396 (V): CB 32.450 32.450 32.316 0.134 RESID 396 (V): H 7.310 7.310 7.675 -0.365 RESID 397 (D): N 119.200 119.200 118.271 0.929 RESID 397 (D): HA 5.000 5.000 4.972 0.028 RESID 397 (D): CA 52.100 52.100 52.475 -0.375 RESID 397 (D): CB 41.540 41.540 43.942 -2.402 RESID 397 (D): H 7.260 7.260 7.876 -0.616 RESID 398 (P): C 175.030 175.030 175.381 -0.351 RESID 398 (P): CA 63.300 63.300 62.772 0.528 RESID 398 (P): CB 31.360 31.360 29.890 1.470 RESID 399 (N): N 118.240 118.240 117.362 0.878 RESID 399 (N): HA 4.650 4.650 4.867 -0.217 RESID 399 (N): C 174.140 174.140 174.022 0.118 RESID 399 (N): CA 54.110 54.110 52.332 1.778 RESID 399 (N): CB 40.760 40.760 41.566 -0.806 RESID 399 (N): H 7.990 7.990 8.125 -0.135 RESID 400 (S): N 115.380 115.380 115.259 0.121 RESID 400 (S): HA 4.700 4.700 4.866 -0.166 RESID 400 (S): C 172.780 172.780 172.530 0.250 RESID 400 (S): CA 56.480 56.480 56.776 -0.296 RESID 400 (S): CB 65.720 65.720 65.171 0.549 RESID 400 (S): H 8.710 8.710 8.481 0.229 RESID 401 (I): N 120.820 120.820 122.521 -1.701 RESID 401 (I): HA 5.110 5.110 4.602 0.508 RESID 401 (I): C 175.590 175.590 174.081 1.509 RESID 401 (I): CA 60.770 60.770 60.555 0.215 RESID 401 (I): CB 40.680 40.680 41.857 -1.177 RESID 401 (I): H 8.220 8.220 8.933 -0.713 RESID 402 (V): N 128.350 128.350 124.396 3.954 RESID 402 (V): HA 4.980 4.980 5.161 -0.181 RESID 402 (V): C 174.340 174.340 174.277 0.063 RESID 402 (V): CA 59.960 59.960 60.378 -0.418 RESID 402 (V): CB 36.210 36.210 36.661 -0.451 RESID 402 (V): H 9.060 9.060 9.114 -0.054 RESID 403 (E): N 123.280 123.280 122.739 0.541 RESID 403 (E): HA 4.980 4.980 5.004 -0.024 RESID 403 (E): C 174.830 174.830 175.343 -0.513 RESID 403 (E): CA 53.820 53.820 54.564 -0.744 RESID 403 (E): CB 33.200 33.200 32.460 0.740 RESID 403 (E): H 9.110 9.110 9.285 -0.175 RESID 404 (C): N 123.780 123.780 124.955 -1.175 RESID 404 (C): HA 4.080 4.080 5.188 -1.108 RESID 404 (C): C 173.370 173.370 174.443 -1.073 RESID 404 (C): CA 57.970 57.970 58.902 -0.932 RESID 404 (C): CB 26.890 26.890 27.753 -0.864 RESID 404 (C): H 8.900 8.900 9.091 -0.191 RESID 405 (R): N 128.100 128.100 124.562 3.538 RESID 405 (R): HA 5.400 5.400 5.017 0.383 RESID 405 (R): C 174.830 174.830 175.749 -0.919 RESID 405 (R): CA 54.360 54.360 54.452 -0.092 RESID 405 (R): CB 35.440 35.440 31.715 3.725 RESID 405 (R): H 8.840 8.840 8.662 0.178 RESID 406 (V): N 109.230 109.230 111.876 -2.646 RESID 406 (V): HA 4.770 4.770 4.708 0.062 RESID 406 (V): C 179.040 179.040 176.867 2.173 RESID 406 (V): CA 59.890 59.890 60.031 -0.140 RESID 406 (V): CB 33.380 33.380 35.243 -1.863 RESID 406 (V): H 7.680 7.680 7.836 -0.156 RESID 407 (G): N 108.330 108.330 111.714 -3.384 RESID 407 (G): C 174.570 174.570 174.830 -0.260 RESID 407 (G): CA 48.020 48.020 47.968 0.053 RESID 407 (G): H 8.440 8.440 8.368 0.072 RESID 408 (D): N 118.580 118.580 121.047 -2.467 RESID 408 (D): HA 4.570 4.570 4.588 -0.018 RESID 408 (D): C 176.990 176.990 177.206 -0.216 RESID 408 (D): CA 54.140 54.140 53.435 0.705 RESID 408 (D): CB 39.680 39.680 40.693 -1.013 RESID 408 (D): H 7.920 7.920 7.798 0.122 RESID 409 (G): N 108.240 108.240 107.909 0.331 RESID 409 (G): C 174.070 174.070 174.396 -0.326 RESID 409 (G): CA 44.930 44.930 46.067 -1.137 RESID 409 (G): H 8.370 8.370 8.651 -0.281 RESID 410 (T): N 119.570 119.570 115.762 3.808 RESID 410 (T): HA 3.990 3.990 4.493 -0.503 RESID 410 (T): C 173.110 173.110 173.500 -0.390 RESID 410 (T): CA 65.630 65.630 60.664 4.966 RESID 410 (T): CB 68.420 68.420 70.713 -2.293 RESID 410 (T): H 8.090 8.090 7.320 0.770 RESID 411 (V): N 127.040 127.040 123.664 3.376 RESID 411 (V): HA 4.020 4.020 4.175 -0.155 RESID 411 (V): C 176.390 176.390 176.461 -0.071 RESID 411 (V): CA 62.690 62.690 61.810 0.880 RESID 411 (V): CB 32.230 32.230 31.273 0.957 RESID 411 (V): H 8.460 8.460 8.534 -0.074 RESID 412 (L): N 128.380 128.380 126.307 2.073 RESID 412 (L): HA 4.350 4.350 4.691 -0.341 RESID 412 (L): C 177.350 177.350 176.683 0.667 RESID 412 (L): CA 55.620 55.620 56.047 -0.428 RESID 412 (L): CB 43.140 43.140 42.008 1.133 RESID 412 (L): H 9.260 9.260 8.516 0.744 RESID 413 (G): N 102.380 102.380 104.250 -1.870 RESID 413 (G): C 170.790 170.790 172.934 -2.144 RESID 413 (G): CA 45.240 45.240 44.578 0.662 RESID 413 (G): H 7.250 7.250 7.758 -0.508 RESID 414 (T): N 118.690 118.690 117.022 1.668 RESID 414 (T): HA 5.080 5.080 4.944 0.136 RESID 414 (T): C 173.080 173.080 173.285 -0.205 RESID 414 (T): CA 62.770 62.770 62.272 0.498 RESID 414 (T): CB 70.650 70.650 71.443 -0.793 RESID 414 (T): H 8.610 8.610 8.147 0.463 RESID 415 (G): N 115.550 115.550 113.308 2.242 RESID 415 (G): C 170.690 170.690 171.574 -0.884 RESID 415 (G): CA 44.020 44.020 43.905 0.115 RESID 415 (G): H 9.510 9.510 8.887 0.623 RESID 416 (V): N 119.950 119.950 121.725 -1.775 RESID 416 (V): HA 5.310 5.310 4.615 0.695 RESID 416 (V): C 176.260 176.260 175.211 1.049 RESID 416 (V): CA 59.760 59.760 61.227 -1.467 RESID 416 (V): CB 34.900 34.900 35.443 -0.543 RESID 416 (V): H 8.000 8.000 8.462 -0.462 RESID 417 (G): N 109.190 109.190 111.207 -2.017 RESID 417 (G): C 172.910 172.910 173.515 -0.605 RESID 417 (G): CA 45.540 45.540 44.622 0.918 RESID 417 (G): H 8.340 8.340 7.758 0.582 RESID 418 (R): N 118.580 118.580 119.008 -0.428 RESID 418 (R): HA 4.370 4.370 3.928 0.442 RESID 418 (R): C 175.000 175.000 175.308 -0.308 RESID 418 (R): CA 57.990 57.990 58.312 -0.322 RESID 418 (R): CB 30.010 30.010 30.490 -0.480 RESID 418 (R): H 8.800 8.800 8.590 0.210 RESID 419 (N): N 110.790 110.790 114.905 -4.115 RESID 419 (N): HA 4.660 4.660 4.862 -0.202 RESID 419 (N): C 174.770 174.770 175.225 -0.455 RESID 419 (N): CA 51.780 51.780 51.398 0.382 RESID 419 (N): CB 40.890 40.890 40.909 -0.019 RESID 419 (N): H 7.320 7.320 7.679 -0.359 RESID 420 (I): N 118.080 118.080 121.075 -2.995 RESID 420 (I): HA 3.680 3.680 3.824 -0.144 RESID 420 (I): C 178.110 178.110 177.663 0.447 RESID 420 (I): CA 64.520 64.520 64.465 0.055 RESID 420 (I): CB 38.370 38.370 37.970 0.400 RESID 420 (I): H 8.400 8.400 8.547 -0.147 RESID 421 (K): N 124.600 124.600 121.925 2.675 RESID 421 (K): HA 3.960 3.960 4.237 -0.277 RESID 421 (K): C 179.240 179.240 178.023 1.217 RESID 421 (K): CA 59.780 59.780 59.163 0.617 RESID 421 (K): CB 31.530 31.530 31.546 -0.016 RESID 421 (K): H 8.090 8.090 8.033 0.057 RESID 422 (I): N 119.330 119.330 119.356 -0.026 RESID 422 (I): HA 3.730 3.730 3.726 0.004 RESID 422 (I): C 175.560 175.560 177.971 -2.411 RESID 422 (I): CA 63.350 63.350 62.897 0.453 RESID 422 (I): CB 38.010 38.010 36.398 1.612 RESID 422 (I): H 8.470 8.470 8.058 0.412 RESID 423 (A): N 121.950 121.950 122.430 -0.480 RESID 423 (A): HA 3.600 3.600 4.006 -0.406 RESID 423 (A): C 179.340 179.340 179.469 -0.129 RESID 423 (A): CA 55.940 55.940 55.468 0.472 RESID 423 (A): CB 18.210 18.210 18.271 -0.061 RESID 423 (A): H 8.030 8.030 8.311 -0.281 RESID 424 (G): N 104.130 104.130 107.878 -3.748 RESID 424 (G): C 175.060 175.060 176.132 -1.072 RESID 424 (G): CA 47.320 47.320 46.961 0.359 RESID 424 (G): H 8.000 8.000 7.554 0.446 RESID 425 (I): N 122.450 122.450 123.090 -0.640 RESID 425 (I): HA 3.520 3.520 3.520 0.000 RESID 425 (I): C 178.340 178.340 177.797 0.543 RESID 425 (I): CA 65.450 65.450 65.814 -0.364 RESID 425 (I): CB 37.460 37.460 37.600 -0.140 RESID 425 (I): H 7.600 7.600 8.732 -1.132 RESID 426 (R): N 118.170 118.170 119.607 -1.437 RESID 426 (R): HA 4.100 4.100 3.876 0.224 RESID 426 (R): C 178.540 178.540 178.938 -0.398 RESID 426 (R): CA 59.480 59.480 59.514 -0.035 RESID 426 (R): CB 29.490 29.490 29.997 -0.507 RESID 426 (R): H 8.300 8.300 8.033 0.267 RESID 427 (A): N 124.330 124.330 122.016 2.314 RESID 427 (A): HA 3.720 3.720 3.999 -0.279 RESID 427 (A): C 179.140 179.140 179.046 0.094 RESID 427 (A): CA 55.920 55.920 55.246 0.674 RESID 427 (A): CB 18.220 18.220 18.437 -0.217 RESID 427 (A): H 8.240 8.240 8.388 -0.148 RESID 428 (A): N 120.240 120.240 121.937 -1.697 RESID 428 (A): HA 4.130 4.130 3.988 0.142 RESID 428 (A): C 179.370 179.370 179.953 -0.583 RESID 428 (A): CA 55.020 55.020 55.392 -0.372 RESID 428 (A): CB 17.630 17.630 18.056 -0.426 RESID 428 (A): H 7.720 7.720 8.576 -0.856 RESID 429 (E): N 117.580 117.580 118.347 -0.767 RESID 429 (E): HA 3.800 3.800 3.952 -0.152 RESID 429 (E): C 179.570 179.570 178.606 0.964 RESID 429 (E): CA 59.790 59.790 59.923 -0.133 RESID 429 (E): CB 29.950 29.950 29.615 0.335 RESID 429 (E): H 8.730 8.730 8.447 0.283 RESID 430 (N): N 117.240 117.240 118.995 -1.755 RESID 430 (N): HA 4.530 4.530 4.314 0.216 RESID 430 (N): C 178.710 178.710 177.555 1.155 RESID 430 (N): CA 56.220 56.220 56.512 -0.292 RESID 430 (N): CB 38.690 38.690 38.455 0.235 RESID 430 (N): H 8.260 8.260 8.372 -0.112 RESID 431 (A): N 126.170 126.170 121.898 4.272 RESID 431 (A): HA 4.200 4.200 4.159 0.041 RESID 431 (A): C 178.970 178.970 180.404 -1.434 RESID 431 (A): CA 55.360 55.360 54.606 0.754 RESID 431 (A): CB 19.410 19.410 18.672 0.738 RESID 431 (A): H 8.160 8.160 8.477 -0.317 RESID 432 (L): N 114.310 114.310 119.579 -5.269 RESID 432 (L): HA 3.960 3.960 4.104 -0.144 RESID 432 (L): C 177.480 177.480 177.809 -0.329 RESID 432 (L): CA 56.770 56.770 57.157 -0.387 RESID 432 (L): CB 42.260 42.260 42.125 0.135 RESID 432 (L): H 7.980 7.980 8.154 -0.174 RESID 433 (R): N 115.000 115.000 114.934 0.066 RESID 433 (R): HA 4.190 4.190 4.133 0.057 RESID 433 (R): C 176.650 176.650 176.518 0.132 RESID 433 (R): CA 56.970 56.970 55.596 1.373 RESID 433 (R): CB 30.880 30.880 29.248 1.632 RESID 433 (R): H 7.250 7.250 8.279 -1.029 RESID 434 (D): N 120.660 120.660 121.785 -1.125 RESID 434 (D): HA 4.790 4.790 4.784 0.006 RESID 434 (D): C 175.060 175.060 175.813 -0.753 RESID 434 (D): CA 52.350 52.350 54.220 -1.870 RESID 434 (D): CB 39.590 39.590 40.634 -1.044 RESID 434 (D): H 7.700 7.700 7.672 0.028 RESID 435 (K): N 122.980 122.980 127.505 -4.525 RESID 435 (K): HA 3.890 3.890 3.974 -0.084 RESID 435 (K): C 178.510 178.510 177.937 0.573 RESID 435 (K): CA 59.480 59.480 60.042 -0.562 RESID 435 (K): CB 32.430 32.430 32.755 -0.325 RESID 435 (K): H 7.840 7.840 8.348 -0.508 RESID 436 (K): N 118.400 118.400 119.266 -0.866 RESID 436 (K): HA 4.140 4.140 3.979 0.161 RESID 436 (K): C 179.540 179.540 179.148 0.392 RESID 436 (K): CA 59.230 59.230 59.613 -0.383 RESID 436 (K): CB 32.180 32.180 31.456 0.724 RESID 436 (K): H 8.180 8.180 8.562 -0.382 RESID 437 (M): N 121.870 121.870 115.909 5.961 RESID 437 (M): HA 4.280 4.280 4.157 0.123 RESID 437 (M): C 178.410 178.410 178.423 -0.013 RESID 437 (M): CA 58.080 58.080 58.456 -0.376 RESID 437 (M): CB 31.590 31.590 31.790 -0.200 RESID 437 (M): H 7.560 7.560 7.566 -0.006 RESID 438 (L): N 119.120 119.120 122.227 -3.107 RESID 438 (L): HA 4.060 4.060 4.018 0.042 RESID 438 (L): C 179.670 179.670 179.094 0.576 RESID 438 (L): CA 58.220 58.220 59.215 -0.995 RESID 438 (L): CB 41.910 41.910 41.191 0.719 RESID 438 (L): H 8.230 8.230 7.823 0.407 RESID 439 (D): N 118.070 118.070 117.459 0.611 RESID 439 (D): HA 4.360 4.360 4.417 -0.057 RESID 439 (D): C 178.110 178.110 178.557 -0.447 RESID 439 (D): CA 57.430 57.430 57.771 -0.341 RESID 439 (D): CB 41.390 41.390 40.955 0.435 RESID 439 (D): H 8.170 8.170 8.587 -0.417 RESID 440 (F): N 119.700 119.700 121.029 -1.329 RESID 440 (F): HA 4.060 4.060 4.191 -0.131 RESID 440 (F): C 178.610 178.610 176.967 1.643 RESID 440 (F): CA 61.840 61.840 61.352 0.488 RESID 440 (F): CB 38.680 38.680 39.219 -0.539 RESID 440 (F): H 7.710 7.710 7.336 0.374 RESID 441 (Y): N 117.670 117.670 118.814 -1.144 RESID 441 (Y): HA 4.080 4.080 4.160 -0.080 RESID 441 (Y): C 178.510 178.510 178.064 0.446 RESID 441 (Y): CA 63.310 63.310 61.339 1.971 RESID 441 (Y): CB 38.200 38.200 37.402 0.798 RESID 441 (Y): H 8.290 8.290 8.936 -0.646 RESID 442 (A): N 124.830 124.830 121.461 3.369 RESID 442 (A): HA 4.180 4.180 3.983 0.197 RESID 442 (A): C 181.130 181.130 179.294 1.836 RESID 442 (A): CA 55.930 55.930 55.596 0.334 RESID 442 (A): CB 18.220 18.220 18.203 0.017 RESID 442 (A): H 9.030 9.030 8.735 0.295 RESID 443 (K): N 119.030 119.030 118.551 0.479 RESID 443 (K): HA 3.960 3.960 3.868 0.092 RESID 443 (K): C 179.040 179.040 179.171 -0.131 RESID 443 (K): CA 59.040 59.040 59.247 -0.207 RESID 443 (K): CB 32.370 32.370 31.838 0.532 RESID 443 (K): H 7.830 7.830 7.727 0.103 RESID 444 (Q): N 119.520 119.520 119.119 0.401 RESID 444 (Q): HA 3.970 3.970 3.881 0.089 RESID 444 (Q): C 178.210 178.210 178.012 0.198 RESID 444 (Q): CA 58.470 58.470 58.993 -0.523 RESID 444 (Q): CB 28.910 28.910 28.582 0.328 RESID 444 (Q): H 7.520 7.520 8.025 -0.505 RESID 445 (R): N 119.400 119.400 120.241 -0.841 RESID 445 (R): HA 3.990 3.990 3.831 0.159 RESID 445 (R): C 177.580 177.580 177.731 -0.151 RESID 445 (R): CA 59.490 59.490 58.323 1.167 RESID 445 (R): CB 29.770 29.770 28.998 0.772 RESID 445 (R): H 8.090 8.090 8.472 -0.382 RESID 446 (A): N 119.780 119.780 118.461 1.319 RESID 446 (A): HA 4.100 4.100 4.060 0.040 RESID 446 (A): C 175.460 175.460 178.849 -3.389 RESID 446 (A): CA 53.520 53.520 53.708 -0.188 RESID 446 (A): CB 18.500 18.500 18.699 -0.199 RESID 446 (A): H 7.510 7.510 7.668 -0.158 RESID 447 (A): N 119.620 119.620 121.749 -2.129 RESID 447 (A): HA 4.230 4.230 4.023 0.207 RESID 447 (A): C 177.420 177.420 178.417 -0.997 RESID 447 (A): CA 52.270 52.270 53.706 -1.436 RESID 447 (A): CB 19.090 19.090 18.918 0.172 RESID 447 (A): H 7.310 7.310 7.595 -0.285 RESID 448 (I): N 121.060 121.060 118.722 2.338 RESID 448 (I): HA 4.240 4.240 3.852 0.388 RESID 448 (I): CA 58.960 58.960 61.359 -2.399 RESID 448 (I): CB 38.010 38.010 37.422 0.587 RESID 448 (I): H 7.300 7.300 7.733 -0.433 RESID 449 (P): C 176.990 176.990 176.479 0.511 RESID 449 (P): CA 63.100 63.100 64.434 -1.334 RESID 449 (P): CB 31.940 31.940 32.175 -0.235 RESID 450 (R): N 121.790 121.790 120.069 1.721 RESID 450 (R): HA 4.360 4.360 4.546 -0.186 RESID 450 (R): C 176.560 176.560 174.895 1.665 RESID 450 (R): CA 56.220 56.220 55.972 0.248 RESID 450 (R): CB 30.860 30.860 32.238 -1.378 RESID 450 (R): H 8.400 8.400 7.690 0.710 RESID 451 (S): N 116.620 116.620 117.576 -0.956 RESID 451 (S): HA 4.570 4.570 4.459 0.111 RESID 451 (S): C 174.470 174.470 173.843 0.627 RESID 451 (S): CA 58.490 58.490 58.327 0.163 RESID 451 (S): CB 63.810 63.810 64.350 -0.541 RESID 451 (S): H 8.330 8.330 8.504 -0.174 RESID 452 (E): N 123.060 123.060 119.969 3.091 RESID 452 (E): HA 4.400 4.400 4.094 0.306 RESID 452 (E): C 175.560 175.560 175.748 -0.188 RESID 452 (E): CA 56.590 56.590 56.934 -0.344 RESID 452 (E): CB 30.340 30.340 29.344 0.996 RESID 452 (E): H 8.390 8.390 8.347 0.043 N HA C CA CB H RESID 366 (L): 1.596 -0.190 0.257 1.302 -1.046 0.762 RESID 367 (D): 1.521 -0.059 0.495 -0.291 -1.090 -0.042 RESID 368 (M): 2.871 -0.235 0.397 -1.048 -2.274 -0.215 RESID 369 (N): 1.171 -0.205 1.753 0.598 -0.144 0.106 RESID 370 (A): -3.208 -0.221 0.704 1.628 0.935 -0.270 RESID 371 (K): -5.211 -0.319 1.720 1.592 0.431 -0.498 RESID 372 (R): 0.099 -0.110 0.845 -0.030 0.267 -0.685 RESID 373 (Q): 1.698 -0.012 0.144 -0.206 0.027 0.665 RESID 374 (L): -1.542 -0.079 -0.532 0.594 0.609 -0.483 RESID 375 (Y): -1.843 -0.565 0.437 1.984 0.136 -1.077 RESID 376 (S): 0.592 0.219 -0.103 0.278 -0.562 0.473 RESID 377 (L): 0.405 0.318 -0.074 -0.782 -0.802 -0.225 RESID 378 (I): -6.986 0.267 -1.895 -1.240 1.586 -0.663 RESID 379 (G): 0.213 ----- 0.724 -0.175 ----- 0.571 RESID 380 (Y): -7.388 0.253 ----- -0.662 -3.854 -1.043 RESID 381 (A): ----- ----- 1.637 2.203 -0.678 ----- RESID 382 (S): -3.446 ----- -0.941 -0.054 -0.006 0.604 RESID 383 (L): 2.412 -0.719 0.668 2.518 -0.196 -1.108 RESID 384 (R): -8.150 -0.244 -0.850 -0.132 -0.609 0.102 RESID 385 (L): 3.003 -0.044 1.265 1.918 0.171 0.408 RESID 386 (H): 5.189 0.355 -2.046 0.626 -3.783 0.848 RESID 387 (Y): -0.547 0.098 1.403 0.936 -0.381 1.209 RESID 388 (V): -0.637 -0.255 0.514 1.727 0.717 0.094 RESID 389 (T): 1.154 -0.375 -0.413 0.941 -0.714 0.515 RESID 390 (V): 2.036 -0.064 -0.294 -0.730 -0.067 -0.468 RESID 391 (K): 2.071 -0.163 0.090 1.110 -0.314 0.154 RESID 392 (K): 8.167 -0.057 ----- 1.272 -0.194 0.396 RESID 393 (P): ----- ----- 0.428 0.069 0.823 ----- RESID 394 (T): -2.602 0.231 0.826 -0.815 1.475 0.155 RESID 395 (A): -1.678 0.503 0.702 0.290 0.063 -0.051 RESID 396 (V): -5.036 0.181 1.412 -1.922 0.134 -0.365 RESID 397 (D): 0.929 0.028 ----- -0.375 -2.402 -0.616 RESID 398 (P): ----- ----- -0.351 0.528 1.470 ----- RESID 399 (N): 0.878 -0.217 0.118 1.778 -0.806 -0.135 RESID 400 (S): 0.121 -0.166 0.250 -0.296 0.549 0.229 RESID 401 (I): -1.701 0.508 1.509 0.215 -1.177 -0.713 RESID 402 (V): 3.954 -0.181 0.063 -0.418 -0.451 -0.054 RESID 403 (E): 0.541 -0.024 -0.513 -0.744 0.740 -0.175 RESID 404 (C): -1.175 -1.108 -1.073 -0.932 -0.864 -0.191 RESID 405 (R): 3.538 0.383 -0.919 -0.092 3.725 0.178 RESID 406 (V): -2.646 0.062 2.173 -0.140 -1.863 -0.156 RESID 407 (G): -3.384 ----- -0.260 0.053 ----- 0.072 RESID 408 (D): -2.467 -0.018 -0.216 0.705 -1.013 0.122 RESID 409 (G): 0.331 ----- -0.326 -1.137 ----- -0.281 RESID 410 (T): 3.808 -0.503 -0.390 4.966 -2.293 0.770 RESID 411 (V): 3.376 -0.155 -0.071 0.880 0.957 -0.074 RESID 412 (L): 2.073 -0.341 0.667 -0.428 1.133 0.744 RESID 413 (G): -1.870 ----- -2.144 0.662 ----- -0.508 RESID 414 (T): 1.668 0.136 -0.205 0.498 -0.793 0.463 RESID 415 (G): 2.242 ----- -0.884 0.115 ----- 0.623 RESID 416 (V): -1.775 0.695 1.049 -1.467 -0.543 -0.462 RESID 417 (G): -2.017 ----- -0.605 0.918 ----- 0.582 RESID 418 (R): -0.428 0.442 -0.308 -0.322 -0.480 0.210 RESID 419 (N): -4.115 -0.202 -0.455 0.382 -0.019 -0.359 RESID 420 (I): -2.995 -0.144 0.447 0.055 0.400 -0.147 RESID 421 (K): 2.675 -0.277 1.217 0.617 -0.016 0.057 RESID 422 (I): -0.026 0.004 -2.411 0.453 1.612 0.412 RESID 423 (A): -0.480 -0.406 -0.129 0.472 -0.061 -0.281 RESID 424 (G): -3.748 ----- -1.072 0.359 ----- 0.446 RESID 425 (I): -0.640 0.000 0.543 -0.364 -0.140 -1.132 RESID 426 (R): -1.437 0.224 -0.398 -0.035 -0.507 0.267 RESID 427 (A): 2.314 -0.279 0.094 0.674 -0.217 -0.148 RESID 428 (A): -1.697 0.142 -0.583 -0.372 -0.426 -0.856 RESID 429 (E): -0.767 -0.152 0.964 -0.133 0.335 0.283 RESID 430 (N): -1.755 0.216 1.155 -0.292 0.235 -0.112 RESID 431 (A): 4.272 0.041 -1.434 0.754 0.738 -0.317 RESID 432 (L): -5.269 -0.144 -0.329 -0.387 0.135 -0.174 RESID 433 (R): 0.066 0.057 0.132 1.373 1.632 -1.029 RESID 434 (D): -1.125 0.006 -0.753 -1.870 -1.044 0.028 RESID 435 (K): -4.525 -0.084 0.573 -0.562 -0.325 -0.508 RESID 436 (K): -0.866 0.161 0.392 -0.383 0.724 -0.382 RESID 437 (M): 5.961 0.123 -0.013 -0.376 -0.200 -0.006 RESID 438 (L): -3.107 0.042 0.576 -0.995 0.719 0.407 RESID 439 (D): 0.611 -0.057 -0.447 -0.341 0.435 -0.417 RESID 440 (F): -1.329 -0.131 1.643 0.488 -0.539 0.374 RESID 441 (Y): -1.144 -0.080 0.446 1.971 0.798 -0.646 RESID 442 (A): 3.369 0.197 1.836 0.334 0.017 0.295 RESID 443 (K): 0.479 0.092 -0.131 -0.207 0.532 0.103 RESID 444 (Q): 0.401 0.089 0.198 -0.523 0.328 -0.505 RESID 445 (R): -0.841 0.159 -0.151 1.167 0.772 -0.382 RESID 446 (A): 1.319 0.040 -3.389 -0.188 -0.199 -0.158 RESID 447 (A): -2.129 0.207 -0.997 -1.436 0.172 -0.285 RESID 448 (I): 2.338 0.388 ----- -2.399 0.587 -0.433 RESID 449 (P): ----- ----- 0.511 -1.334 -0.235 ----- RESID 450 (R): 1.721 -0.186 1.665 0.248 -1.378 0.710 RESID 451 (S): -0.956 0.111 0.627 0.163 -0.541 -0.174 RESID 452 (E): 3.091 0.306 -0.188 -0.344 0.996 0.043 DATA CS_STAT_INFO N RMS: 2.948 ppm Count: 83 Average Difference: 0.222 +/- 2.957 ppm DATA CS_STAT_INFO HA RMS: 0.336 ppm Count: 89 Average Difference: 0.027 +/- 0.337 ppm DATA CS_STAT_INFO C RMS: 1.002 ppm Count: 84 Average Difference: -0.091 +/- 1.004 ppm DATA CS_STAT_INFO CA RMS: 1.094 ppm Count: 88 Average Difference: -0.177 +/- 1.086 ppm DATA CS_STAT_INFO CB RMS: 1.115 ppm Count: 81 Average Difference: 0.110 +/- 1.117 ppm DATA CS_STAT_INFO HN RMS: 0.498 ppm Count: 83 Average Difference: 0.055 +/- 0.498 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 365 (S): C 174.340 174.340 173.900 0.440 RESID 365 (S): CA 58.460 58.460 58.407 0.053 RESID 365 (S): CB 63.780 63.780 63.975 -0.195 RESID 366 (L): N 124.110 124.110 122.842 1.268 RESID 366 (L): HA 4.430 4.430 4.398 0.032 RESID 366 (L): C 176.490 176.490 176.753 -0.263 RESID 366 (L): CA 55.810 55.810 55.314 0.496 RESID 366 (L): CB 43.060 43.060 42.481 0.579 RESID 366 (L): H 8.320 8.320 8.225 0.095 RESID 367 (D): N 122.580 122.580 123.538 -0.958 RESID 367 (D): HA 4.710 4.710 4.701 0.009 RESID 367 (D): C 176.160 176.160 176.410 -0.250 RESID 367 (D): CA 53.960 53.960 54.209 -0.249 RESID 367 (D): CB 40.420 40.420 42.068 -1.648 RESID 367 (D): H 8.440 8.440 8.442 -0.002 RESID 368 (M): N 121.430 121.430 117.994 3.436 RESID 368 (M): HA 4.420 4.420 4.557 -0.137 RESID 368 (M): C 176.420 176.420 176.602 -0.182 RESID 368 (M): CA 55.440 55.440 56.513 -1.073 RESID 368 (M): CB 31.950 31.950 33.849 -1.899 RESID 368 (M): H 8.260 8.260 8.356 -0.096 RESID 369 (N): N 118.940 118.940 117.804 1.136 RESID 369 (N): HA 4.710 4.710 4.917 -0.207 RESID 369 (N): C 176.220 176.220 174.636 1.584 RESID 369 (N): CA 52.850 52.850 52.246 0.604 RESID 369 (N): CB 39.300 39.300 39.627 -0.327 RESID 369 (N): H 8.250 8.250 8.136 0.114 RESID 370 (A): N 122.770 122.770 127.110 -4.340 RESID 370 (A): HA 3.970 3.970 4.129 -0.159 RESID 370 (A): C 179.140 179.140 178.229 0.911 RESID 370 (A): CA 56.390 56.390 54.592 1.798 RESID 370 (A): CB 20.180 20.180 19.136 1.044 RESID 370 (A): H 8.310 8.310 8.544 -0.234 RESID 371 (K): N 114.270 114.270 119.903 -5.633 RESID 371 (K): HA 3.870 3.870 4.234 -0.364 RESID 371 (K): C 180.460 180.460 178.586 1.874 RESID 371 (K): CA 60.260 60.260 58.736 1.524 RESID 371 (K): CB 32.080 32.080 31.492 0.588 RESID 371 (K): H 7.920 7.920 8.425 -0.505 RESID 372 (R): N 121.090 121.090 120.507 0.583 RESID 372 (R): HA 4.090 4.090 4.297 -0.207 RESID 372 (R): C 179.210 179.210 178.211 0.999 RESID 372 (R): CA 59.110 59.110 58.780 0.330 RESID 372 (R): CB 29.810 29.810 29.693 0.117 RESID 372 (R): H 7.630 7.630 8.145 -0.515 RESID 373 (Q): N 121.420 121.420 120.310 1.110 RESID 373 (Q): HA 4.070 4.070 4.074 -0.004 RESID 373 (Q): C 178.770 178.770 178.522 0.248 RESID 373 (Q): CA 58.850 58.850 59.117 -0.267 RESID 373 (Q): CB 28.470 28.470 28.525 -0.055 RESID 373 (Q): H 8.500 8.500 7.998 0.502 RESID 374 (L): N 119.830 119.830 120.805 -0.975 RESID 374 (L): HA 4.030 4.030 4.110 -0.080 RESID 374 (L): C 178.010 178.010 178.370 -0.360 RESID 374 (L): CA 58.720 58.720 58.285 0.435 RESID 374 (L): CB 42.000 42.000 41.463 0.537 RESID 374 (L): H 8.380 8.380 8.916 -0.536 RESID 375 (Y): N 118.100 118.100 120.095 -1.995 RESID 375 (Y): HA 3.550 3.550 4.063 -0.513 RESID 375 (Y): C 178.640 178.640 178.571 0.069 RESID 375 (Y): CA 62.430 62.430 60.535 1.895 RESID 375 (Y): CB 38.090 38.090 37.742 0.348 RESID 375 (Y): H 7.860 7.860 7.997 -0.137 RESID 376 (S): N 114.880 114.880 114.467 0.413 RESID 376 (S): HA 4.240 4.240 4.094 0.146 RESID 376 (S): C 175.730 175.730 175.994 -0.264 RESID 376 (S): CA 61.560 61.560 61.059 0.501 RESID 376 (S): CB 62.850 62.850 63.170 -0.320 RESID 376 (S): H 8.450 8.450 8.058 0.392 RESID 377 (L): N 120.780 120.780 120.904 -0.124 RESID 377 (L): HA 4.310 4.310 4.028 0.282 RESID 377 (L): C 178.480 178.480 177.984 0.496 RESID 377 (L): CA 57.290 57.290 58.389 -1.099 RESID 377 (L): CB 41.650 41.650 42.498 -0.848 RESID 377 (L): H 7.540 7.540 7.908 -0.368 RESID 378 (I): N 106.340 106.340 112.307 -5.967 RESID 378 (I): HA 4.550 4.550 4.261 0.289 RESID 378 (I): C 174.800 174.800 176.670 -1.870 RESID 378 (I): CA 60.650 60.650 61.769 -1.119 RESID 378 (I): CB 41.060 41.060 40.046 1.014 RESID 378 (I): H 7.430 7.430 7.958 -0.528 RESID 379 (G): N 108.400 108.400 109.231 -0.831 RESID 379 (G): C 173.710 173.710 172.801 0.909 RESID 379 (G): CA 45.810 45.810 46.062 -0.252 RESID 379 (G): H 8.210 8.210 7.585 0.625 RESID 380 (Y): N 115.480 115.480 121.266 -5.786 RESID 380 (Y): HA 4.650 4.650 4.458 0.192 RESID 380 (Y): CA 56.490 56.490 57.104 -0.614 RESID 380 (Y): CB 38.090 38.090 40.839 -2.749 RESID 380 (Y): H 6.680 6.680 7.891 -1.211 RESID 381 (A): C 180.600 180.600 177.893 2.707 RESID 381 (A): CA 57.100 57.100 54.730 2.370 RESID 381 (A): CB 18.230 18.230 18.951 -0.721 RESID 382 (S): N 110.810 110.810 112.901 -2.091 RESID 382 (S): C 174.270 174.270 176.058 -1.788 RESID 382 (S): CA 60.100 60.100 60.770 -0.670 RESID 382 (S): CB 62.480 62.480 63.250 -0.770 RESID 382 (S): H 8.660 8.660 8.035 0.625 RESID 383 (L): N 124.270 124.270 121.562 2.708 RESID 383 (L): HA 3.780 3.780 4.144 -0.364 RESID 383 (L): C 176.420 176.420 176.906 -0.486 RESID 383 (L): CA 55.810 55.810 55.907 -0.097 RESID 383 (L): CB 41.350 41.350 41.846 -0.496 RESID 383 (L): H 6.850 6.850 7.989 -1.139 RESID 384 (R): N 113.910 113.910 117.265 -3.355 RESID 384 (R): HA 3.800 3.800 4.018 -0.218 RESID 384 (R): C 174.870 174.870 175.194 -0.324 RESID 384 (R): CA 56.520 56.520 56.847 -0.327 RESID 384 (R): CB 27.490 27.490 28.485 -0.995 RESID 384 (R): H 7.520 7.520 7.866 -0.346 RESID 385 (L): N 124.270 124.270 116.852 7.418 RESID 385 (L): HA 4.730 4.730 4.617 0.113 RESID 385 (L): C 177.320 177.320 175.650 1.670 RESID 385 (L): CA 55.810 55.810 54.999 0.811 RESID 385 (L): CB 42.830 42.830 40.926 1.904 RESID 385 (L): H 8.450 8.450 8.003 0.447 RESID 386 (H): N 125.850 125.850 123.027 2.823 RESID 386 (H): HA 4.860 4.860 4.449 0.411 RESID 386 (H): C 170.390 170.390 172.423 -2.033 RESID 386 (H): CA 55.440 55.440 54.376 1.064 RESID 386 (H): CB 30.370 30.370 34.040 -3.670 RESID 386 (H): H 9.500 9.500 8.452 1.048 RESID 387 (Y): N 118.860 118.860 118.902 -0.042 RESID 387 (Y): HA 5.080 5.080 4.520 0.560 RESID 387 (Y): C 176.120 176.120 174.460 1.660 RESID 387 (Y): CA 57.240 57.240 56.362 0.878 RESID 387 (Y): CB 39.280 39.280 39.206 0.073 RESID 387 (Y): H 8.590 8.590 7.506 1.084 RESID 388 (V): N 124.730 124.730 125.222 -0.492 RESID 388 (V): HA 4.320 4.320 4.536 -0.216 RESID 388 (V): C 175.100 175.100 174.589 0.511 RESID 388 (V): CA 61.030 61.030 59.443 1.587 RESID 388 (V): CB 35.730 35.730 34.734 0.996 RESID 388 (V): H 9.240 9.240 8.375 0.865 RESID 389 (T): N 126.440 126.440 125.220 1.220 RESID 389 (T): HA 4.320 4.320 4.906 -0.586 RESID 389 (T): C 174.200 174.200 174.831 -0.631 RESID 389 (T): CA 62.910 62.910 61.777 1.133 RESID 389 (T): CB 67.860 67.860 68.812 -0.952 RESID 389 (T): H 9.170 9.170 8.597 0.573 RESID 390 (V): N 127.280 127.280 125.463 1.817 RESID 390 (V): HA 4.150 4.150 4.143 0.007 RESID 390 (V): C 175.790 175.790 175.614 0.176 RESID 390 (V): CA 62.600 62.600 63.559 -0.959 RESID 390 (V): CB 32.330 32.330 32.490 -0.160 RESID 390 (V): H 8.640 8.640 8.493 0.147 RESID 391 (K): N 121.760 121.760 118.970 2.790 RESID 391 (K): HA 4.540 4.540 4.663 -0.123 RESID 391 (K): C 174.530 174.530 174.368 0.162 RESID 391 (K): CA 56.500 56.500 55.451 1.049 RESID 391 (K): CB 35.730 35.730 36.091 -0.361 RESID 391 (K): H 7.790 7.790 7.529 0.261 RESID 392 (K): N 127.760 127.760 119.190 8.570 RESID 392 (K): HA 4.540 4.540 4.701 -0.161 RESID 392 (K): CA 54.330 54.330 53.072 1.258 RESID 392 (K): CB 32.270 32.270 32.463 -0.193 RESID 392 (K): H 8.670 8.670 8.296 0.374 RESID 393 (P): C 176.520 176.520 175.876 0.644 RESID 393 (P): CA 63.300 63.300 63.411 -0.111 RESID 393 (P): CB 32.440 32.440 31.459 0.981 RESID 394 (T): N 113.260 113.260 115.419 -2.159 RESID 394 (T): HA 4.660 4.660 4.430 0.230 RESID 394 (T): C 175.030 175.030 174.299 0.731 RESID 394 (T): CA 59.520 59.520 59.693 -0.173 RESID 394 (T): CB 72.590 72.590 71.387 1.203 RESID 394 (T): H 8.280 8.280 8.175 0.105 RESID 395 (A): N 121.360 121.360 124.163 -2.803 RESID 395 (A): HA 4.700 4.700 4.088 0.612 RESID 395 (A): C 179.470 179.470 178.962 0.508 RESID 395 (A): CA 54.780 54.780 54.583 0.197 RESID 395 (A): CB 18.550 18.550 18.093 0.456 RESID 395 (A): H 8.580 8.580 8.551 0.029 RESID 396 (V): N 109.710 109.710 113.171 -3.461 RESID 396 (V): HA 4.080 4.080 3.961 0.119 RESID 396 (V): C 177.520 177.520 175.830 1.690 RESID 396 (V): CA 62.400 62.400 64.369 -1.969 RESID 396 (V): CB 32.450 32.450 31.984 0.466 RESID 396 (V): H 7.310 7.310 7.687 -0.377 RESID 397 (D): N 119.200 119.200 118.229 0.971 RESID 397 (D): HA 5.000 5.000 5.052 -0.052 RESID 397 (D): CA 52.100 52.100 51.921 0.179 RESID 397 (D): CB 41.540 41.540 43.389 -1.849 RESID 397 (D): H 7.260 7.260 7.828 -0.568 RESID 398 (P): C 175.030 175.030 175.577 -0.547 RESID 398 (P): CA 63.300 63.300 62.511 0.789 RESID 398 (P): CB 31.360 31.360 30.380 0.980 RESID 399 (N): N 118.240 118.240 117.843 0.397 RESID 399 (N): HA 4.650 4.650 4.885 -0.235 RESID 399 (N): C 174.140 174.140 174.113 0.027 RESID 399 (N): CA 54.110 54.110 51.904 2.206 RESID 399 (N): CB 40.760 40.760 41.349 -0.589 RESID 399 (N): H 7.990 7.990 8.027 -0.037 RESID 400 (S): N 115.380 115.380 115.308 0.072 RESID 400 (S): HA 4.700 4.700 4.886 -0.186 RESID 400 (S): C 172.780 172.780 172.335 0.445 RESID 400 (S): CA 56.480 56.480 56.446 0.034 RESID 400 (S): CB 65.720 65.720 65.209 0.511 RESID 400 (S): H 8.710 8.710 8.752 -0.042 RESID 401 (I): N 120.820 120.820 124.533 -3.713 RESID 401 (I): HA 5.110 5.110 4.345 0.765 RESID 401 (I): C 175.590 175.590 174.743 0.847 RESID 401 (I): CA 60.770 60.770 60.493 0.277 RESID 401 (I): CB 40.680 40.680 41.453 -0.773 RESID 401 (I): H 8.220 8.220 8.818 -0.598 RESID 402 (V): N 128.350 128.350 124.557 3.793 RESID 402 (V): HA 4.980 4.980 5.227 -0.247 RESID 402 (V): C 174.340 174.340 174.333 0.007 RESID 402 (V): CA 59.960 59.960 60.610 -0.650 RESID 402 (V): CB 36.210 36.210 36.594 -0.384 RESID 402 (V): H 9.060 9.060 8.546 0.514 RESID 403 (E): N 123.280 123.280 123.702 -0.422 RESID 403 (E): HA 4.980 4.980 5.104 -0.124 RESID 403 (E): C 174.830 174.830 175.778 -0.948 RESID 403 (E): CA 53.820 53.820 54.409 -0.589 RESID 403 (E): CB 33.200 33.200 32.385 0.815 RESID 403 (E): H 9.110 9.110 8.929 0.181 RESID 404 (C): N 123.780 123.780 126.119 -2.339 RESID 404 (C): HA 4.080 4.080 4.851 -0.771 RESID 404 (C): C 173.370 173.370 175.136 -1.766 RESID 404 (C): CA 57.970 57.970 59.411 -1.441 RESID 404 (C): CB 26.890 26.890 26.922 -0.032 RESID 404 (C): H 8.900 8.900 8.854 0.046 RESID 405 (R): N 128.100 128.100 125.329 2.771 RESID 405 (R): HA 5.400 5.400 5.129 0.271 RESID 405 (R): C 174.830 174.830 175.505 -0.675 RESID 405 (R): CA 54.360 54.360 54.368 -0.008 RESID 405 (R): CB 35.440 35.440 32.142 3.298 RESID 405 (R): H 8.840 8.840 8.441 0.399 RESID 406 (V): N 109.230 109.230 111.815 -2.585 RESID 406 (V): HA 4.770 4.770 4.639 0.131 RESID 406 (V): C 179.040 179.040 176.750 2.290 RESID 406 (V): CA 59.890 59.890 60.053 -0.163 RESID 406 (V): CB 33.380 33.380 35.025 -1.645 RESID 406 (V): H 7.680 7.680 7.796 -0.116 RESID 407 (G): N 108.330 108.330 110.288 -1.958 RESID 407 (G): C 174.570 174.570 175.063 -0.493 RESID 407 (G): CA 48.020 48.020 47.563 0.457 RESID 407 (G): H 8.440 8.440 9.132 -0.692 RESID 408 (D): N 118.580 118.580 120.243 -1.663 RESID 408 (D): HA 4.570 4.570 4.578 -0.008 RESID 408 (D): C 176.990 176.990 177.511 -0.521 RESID 408 (D): CA 54.140 54.140 54.541 -0.401 RESID 408 (D): CB 39.680 39.680 41.008 -1.328 RESID 408 (D): H 7.920 7.920 7.932 -0.012 RESID 409 (G): N 108.240 108.240 107.023 1.217 RESID 409 (G): C 174.070 174.070 174.516 -0.446 RESID 409 (G): CA 44.930 44.930 46.035 -1.105 RESID 409 (G): H 8.370 8.370 8.549 -0.179 RESID 410 (T): N 119.570 119.570 115.043 4.527 RESID 410 (T): HA 3.990 3.990 4.485 -0.495 RESID 410 (T): C 173.110 173.110 173.562 -0.452 RESID 410 (T): CA 65.630 65.630 60.533 5.097 RESID 410 (T): CB 68.420 68.420 70.463 -2.042 RESID 410 (T): H 8.090 8.090 7.415 0.675 RESID 411 (V): N 127.040 127.040 122.705 4.335 RESID 411 (V): HA 4.020 4.020 4.113 -0.093 RESID 411 (V): C 176.390 176.390 176.539 -0.149 RESID 411 (V): CA 62.690 62.690 61.523 1.167 RESID 411 (V): CB 32.230 32.230 31.195 1.035 RESID 411 (V): H 8.460 8.460 8.350 0.111 RESID 412 (L): N 128.380 128.380 125.688 2.692 RESID 412 (L): HA 4.350 4.350 4.682 -0.332 RESID 412 (L): C 177.350 177.350 176.776 0.574 RESID 412 (L): CA 55.620 55.620 55.815 -0.195 RESID 412 (L): CB 43.140 43.140 42.397 0.743 RESID 412 (L): H 9.260 9.260 8.414 0.846 RESID 413 (G): N 102.380 102.380 104.550 -2.170 RESID 413 (G): C 170.790 170.790 172.860 -2.070 RESID 413 (G): CA 45.240 45.240 44.541 0.699 RESID 413 (G): H 7.250 7.250 7.796 -0.546 RESID 414 (T): N 118.690 118.690 115.830 2.860 RESID 414 (T): HA 5.080 5.080 5.080 -0.000 RESID 414 (T): C 173.080 173.080 173.886 -0.806 RESID 414 (T): CA 62.770 62.770 61.970 0.800 RESID 414 (T): CB 70.650 70.650 72.619 -1.969 RESID 414 (T): H 8.610 8.610 8.894 -0.284 RESID 415 (G): N 115.550 115.550 111.165 4.385 RESID 415 (G): C 170.690 170.690 171.726 -1.036 RESID 415 (G): CA 44.020 44.020 45.460 -1.440 RESID 415 (G): H 9.510 9.510 9.077 0.433 RESID 416 (V): N 119.950 119.950 121.452 -1.502 RESID 416 (V): HA 5.310 5.310 4.852 0.458 RESID 416 (V): C 176.260 176.260 175.746 0.514 RESID 416 (V): CA 59.760 59.760 60.789 -1.029 RESID 416 (V): CB 34.900 34.900 34.357 0.543 RESID 416 (V): H 8.000 8.000 8.387 -0.387 RESID 417 (G): N 109.190 109.190 111.492 -2.302 RESID 417 (G): C 172.910 172.910 173.672 -0.762 RESID 417 (G): CA 45.540 45.540 44.934 0.606 RESID 417 (G): H 8.340 8.340 8.643 -0.303 RESID 418 (R): N 118.580 118.580 119.387 -0.807 RESID 418 (R): HA 4.370 4.370 3.939 0.431 RESID 418 (R): C 175.000 175.000 175.369 -0.369 RESID 418 (R): CA 57.990 57.990 58.408 -0.418 RESID 418 (R): CB 30.010 30.010 30.478 -0.468 RESID 418 (R): H 8.800 8.800 8.617 0.183 RESID 419 (N): N 110.790 110.790 114.674 -3.884 RESID 419 (N): HA 4.660 4.660 4.850 -0.190 RESID 419 (N): C 174.770 174.770 175.249 -0.479 RESID 419 (N): CA 51.780 51.780 51.374 0.406 RESID 419 (N): CB 40.890 40.890 40.681 0.208 RESID 419 (N): H 7.320 7.320 7.659 -0.339 RESID 420 (I): N 118.080 118.080 120.598 -2.518 RESID 420 (I): HA 3.680 3.680 3.913 -0.233 RESID 420 (I): C 178.110 178.110 177.589 0.521 RESID 420 (I): CA 64.520 64.520 64.014 0.506 RESID 420 (I): CB 38.370 38.370 38.034 0.336 RESID 420 (I): H 8.400 8.400 8.490 -0.090 RESID 421 (K): N 124.600 124.600 122.146 2.454 RESID 421 (K): HA 3.960 3.960 4.236 -0.276 RESID 421 (K): C 179.240 179.240 178.086 1.154 RESID 421 (K): CA 59.780 59.780 59.235 0.545 RESID 421 (K): CB 31.530 31.530 31.534 -0.004 RESID 421 (K): H 8.090 8.090 8.073 0.017 RESID 422 (I): N 119.330 119.330 119.093 0.237 RESID 422 (I): HA 3.730 3.730 3.740 -0.010 RESID 422 (I): C 175.560 175.560 177.978 -2.418 RESID 422 (I): CA 63.350 63.350 62.937 0.413 RESID 422 (I): CB 38.010 38.010 36.421 1.589 RESID 422 (I): H 8.470 8.470 8.092 0.378 RESID 423 (A): N 121.950 121.950 122.502 -0.552 RESID 423 (A): HA 3.600 3.600 4.097 -0.497 RESID 423 (A): C 179.340 179.340 179.572 -0.232 RESID 423 (A): CA 55.940 55.940 55.499 0.441 RESID 423 (A): CB 18.210 18.210 18.285 -0.076 RESID 423 (A): H 8.030 8.030 7.946 0.084 RESID 424 (G): N 104.130 104.130 107.921 -3.791 RESID 424 (G): C 175.060 175.060 176.136 -1.076 RESID 424 (G): CA 47.320 47.320 47.000 0.320 RESID 424 (G): H 8.000 8.000 7.648 0.352 RESID 425 (I): N 122.450 122.450 122.990 -0.540 RESID 425 (I): HA 3.520 3.520 3.508 0.012 RESID 425 (I): C 178.340 178.340 177.749 0.591 RESID 425 (I): CA 65.450 65.450 65.803 -0.353 RESID 425 (I): CB 37.460 37.460 37.632 -0.172 RESID 425 (I): H 7.600 7.600 8.751 -1.151 RESID 426 (R): N 118.170 118.170 119.537 -1.367 RESID 426 (R): HA 4.100 4.100 3.837 0.263 RESID 426 (R): C 178.540 178.540 178.975 -0.435 RESID 426 (R): CA 59.480 59.480 59.572 -0.092 RESID 426 (R): CB 29.490 29.490 30.204 -0.714 RESID 426 (R): H 8.300 8.300 7.998 0.302 RESID 427 (A): N 124.330 124.330 121.256 3.074 RESID 427 (A): HA 3.720 3.720 4.419 -0.699 RESID 427 (A): C 179.140 179.140 179.268 -0.128 RESID 427 (A): CA 55.920 55.920 54.761 1.159 RESID 427 (A): CB 18.220 18.220 18.505 -0.285 RESID 427 (A): H 8.240 8.240 8.282 -0.042 RESID 428 (A): N 120.240 120.240 122.129 -1.889 RESID 428 (A): HA 4.130 4.130 4.065 0.065 RESID 428 (A): C 179.370 179.370 179.967 -0.597 RESID 428 (A): CA 55.020 55.020 55.222 -0.202 RESID 428 (A): CB 17.630 17.630 18.119 -0.489 RESID 428 (A): H 7.720 7.720 8.654 -0.934 RESID 429 (E): N 117.580 117.580 117.809 -0.229 RESID 429 (E): HA 3.800 3.800 4.031 -0.231 RESID 429 (E): C 179.570 179.570 178.605 0.965 RESID 429 (E): CA 59.790 59.790 59.528 0.262 RESID 429 (E): CB 29.950 29.950 29.456 0.494 RESID 429 (E): H 8.730 8.730 8.486 0.244 RESID 430 (N): N 117.240 117.240 118.864 -1.624 RESID 430 (N): HA 4.530 4.530 4.455 0.075 RESID 430 (N): C 178.710 178.710 177.451 1.259 RESID 430 (N): CA 56.220 56.220 56.160 0.061 RESID 430 (N): CB 38.690 38.690 38.526 0.164 RESID 430 (N): H 8.260 8.260 8.004 0.256 RESID 431 (A): N 126.170 126.170 122.858 3.312 RESID 431 (A): HA 4.200 4.200 4.203 -0.003 RESID 431 (A): C 178.970 178.970 180.428 -1.458 RESID 431 (A): CA 55.360 55.360 54.676 0.684 RESID 431 (A): CB 19.410 19.410 18.582 0.828 RESID 431 (A): H 8.160 8.160 8.373 -0.213 RESID 432 (L): N 114.310 114.310 120.122 -5.812 RESID 432 (L): HA 3.960 3.960 3.961 -0.001 RESID 432 (L): C 177.480 177.480 178.383 -0.903 RESID 432 (L): CA 56.770 56.770 58.007 -1.237 RESID 432 (L): CB 42.260 42.260 42.089 0.171 RESID 432 (L): H 7.980 7.980 8.213 -0.233 RESID 433 (R): N 115.000 115.000 115.018 -0.018 RESID 433 (R): HA 4.190 4.190 4.057 0.133 RESID 433 (R): C 176.650 176.650 176.006 0.644 RESID 433 (R): CA 56.970 56.970 58.061 -1.091 RESID 433 (R): CB 30.880 30.880 30.169 0.711 RESID 433 (R): H 7.250 7.250 8.283 -1.033 RESID 434 (D): N 120.660 120.660 120.063 0.597 RESID 434 (D): HA 4.790 4.790 4.867 -0.077 RESID 434 (D): C 175.060 175.060 176.223 -1.163 RESID 434 (D): CA 52.350 52.350 52.885 -0.535 RESID 434 (D): CB 39.590 39.590 41.498 -1.908 RESID 434 (D): H 7.700 7.700 8.014 -0.314 RESID 435 (K): N 122.980 122.980 125.203 -2.223 RESID 435 (K): HA 3.890 3.890 4.012 -0.122 RESID 435 (K): C 178.510 178.510 178.161 0.349 RESID 435 (K): CA 59.480 59.480 60.026 -0.546 RESID 435 (K): CB 32.430 32.430 32.389 0.041 RESID 435 (K): H 7.840 7.840 8.321 -0.481 RESID 436 (K): N 118.400 118.400 120.181 -1.781 RESID 436 (K): HA 4.140 4.140 3.954 0.186 RESID 436 (K): C 179.540 179.540 179.223 0.317 RESID 436 (K): CA 59.230 59.230 59.560 -0.330 RESID 436 (K): CB 32.180 32.180 31.411 0.769 RESID 436 (K): H 8.180 8.180 8.333 -0.153 RESID 437 (M): N 121.870 121.870 116.609 5.261 RESID 437 (M): HA 4.280 4.280 4.026 0.254 RESID 437 (M): C 178.410 178.410 178.061 0.349 RESID 437 (M): CA 58.080 58.080 58.610 -0.530 RESID 437 (M): CB 31.590 31.590 31.837 -0.247 RESID 437 (M): H 7.560 7.560 7.635 -0.075 RESID 438 (L): N 119.120 119.120 121.686 -2.566 RESID 438 (L): HA 4.060 4.060 3.971 0.089 RESID 438 (L): C 179.670 179.670 179.206 0.464 RESID 438 (L): CA 58.220 58.220 58.642 -0.422 RESID 438 (L): CB 41.910 41.910 40.538 1.372 RESID 438 (L): H 8.230 8.230 7.708 0.522 RESID 439 (D): N 118.070 118.070 117.735 0.335 RESID 439 (D): HA 4.360 4.360 4.361 -0.001 RESID 439 (D): C 178.110 178.110 178.759 -0.649 RESID 439 (D): CA 57.430 57.430 57.654 -0.224 RESID 439 (D): CB 41.390 41.390 41.106 0.284 RESID 439 (D): H 8.170 8.170 8.486 -0.316 RESID 440 (F): N 119.700 119.700 121.646 -1.946 RESID 440 (F): HA 4.060 4.060 4.173 -0.113 RESID 440 (F): C 178.610 178.610 177.268 1.342 RESID 440 (F): CA 61.840 61.840 61.311 0.529 RESID 440 (F): CB 38.680 38.680 38.969 -0.289 RESID 440 (F): H 7.710 7.710 7.294 0.416 RESID 441 (Y): N 117.670 117.670 118.811 -1.141 RESID 441 (Y): HA 4.080 4.080 4.231 -0.151 RESID 441 (Y): C 178.510 178.510 178.150 0.360 RESID 441 (Y): CA 63.310 63.310 60.922 2.388 RESID 441 (Y): CB 38.200 38.200 37.319 0.881 RESID 441 (Y): H 8.290 8.290 8.731 -0.441 RESID 442 (A): N 124.830 124.830 121.358 3.472 RESID 442 (A): HA 4.180 4.180 4.019 0.161 RESID 442 (A): C 181.130 181.130 179.554 1.576 RESID 442 (A): CA 55.930 55.930 55.613 0.317 RESID 442 (A): CB 18.220 18.220 18.103 0.117 RESID 442 (A): H 9.030 9.030 8.974 0.056 RESID 443 (K): N 119.030 119.030 117.973 1.057 RESID 443 (K): HA 3.960 3.960 3.898 0.062 RESID 443 (K): C 179.040 179.040 178.306 0.734 RESID 443 (K): CA 59.040 59.040 59.022 0.018 RESID 443 (K): CB 32.370 32.370 31.737 0.633 RESID 443 (K): H 7.830 7.830 7.871 -0.041 RESID 444 (Q): N 119.520 119.520 117.324 2.196 RESID 444 (Q): HA 3.970 3.970 4.006 -0.036 RESID 444 (Q): C 178.210 178.210 178.525 -0.315 RESID 444 (Q): CA 58.470 58.470 58.425 0.045 RESID 444 (Q): CB 28.910 28.910 29.076 -0.166 RESID 444 (Q): H 7.520 7.520 7.772 -0.252 RESID 445 (R): N 119.400 119.400 121.119 -1.719 RESID 445 (R): HA 3.990 3.990 3.882 0.108 RESID 445 (R): C 177.580 177.580 178.473 -0.893 RESID 445 (R): CA 59.490 59.490 58.304 1.186 RESID 445 (R): CB 29.770 29.770 29.239 0.531 RESID 445 (R): H 8.090 8.090 8.291 -0.201 RESID 446 (A): N 119.780 119.780 118.498 1.282 RESID 446 (A): HA 4.100 4.100 4.186 -0.086 RESID 446 (A): C 175.460 175.460 177.630 -2.170 RESID 446 (A): CA 53.520 53.520 52.825 0.695 RESID 446 (A): CB 18.500 18.500 18.361 0.139 RESID 446 (A): H 7.510 7.510 8.003 -0.493 RESID 447 (A): N 119.620 119.620 121.445 -1.825 RESID 447 (A): HA 4.230 4.230 4.277 -0.047 RESID 447 (A): C 177.420 177.420 178.287 -0.867 RESID 447 (A): CA 52.270 52.270 52.457 -0.187 RESID 447 (A): CB 19.090 19.090 19.706 -0.616 RESID 447 (A): H 7.310 7.310 7.812 -0.502 RESID 448 (I): N 121.060 121.060 121.246 -0.186 RESID 448 (I): HA 4.240 4.240 3.852 0.388 RESID 448 (I): CA 58.960 58.960 61.179 -2.220 RESID 448 (I): CB 38.010 38.010 37.830 0.180 RESID 448 (I): H 7.300 7.300 7.547 -0.247 RESID 449 (P): C 176.990 176.990 178.259 -1.269 RESID 449 (P): CA 63.100 63.100 64.481 -1.381 RESID 449 (P): CB 31.940 31.940 32.290 -0.350 RESID 450 (R): N 121.790 121.790 119.348 2.442 RESID 450 (R): HA 4.360 4.360 4.132 0.228 RESID 450 (R): C 176.560 176.560 177.277 -0.717 RESID 450 (R): CA 56.220 56.220 58.348 -2.128 RESID 450 (R): CB 30.860 30.860 29.792 1.068 RESID 450 (R): H 8.400 8.400 8.334 0.066 RESID 451 (S): N 116.620 116.620 113.110 3.510 RESID 451 (S): HA 4.570 4.570 4.411 0.159 RESID 451 (S): C 174.470 174.470 174.700 -0.230 RESID 451 (S): CA 58.490 58.490 59.704 -1.214 RESID 451 (S): CB 63.810 63.810 63.714 0.096 RESID 451 (S): H 8.330 8.330 7.867 0.463 RESID 452 (E): N 123.060 123.060 118.470 4.590 RESID 452 (E): HA 4.400 4.400 4.012 0.388 RESID 452 (E): C 175.560 175.560 175.939 -0.379 RESID 452 (E): CA 56.590 56.590 58.804 -2.214 RESID 452 (E): CB 30.340 30.340 29.250 1.090 RESID 452 (E): H 8.390 8.390 8.811 -0.421 N HA C CA CB H RESID 366 (L): 1.268 0.032 -0.263 0.496 0.579 0.095 RESID 367 (D): -0.958 0.009 -0.250 -0.249 -1.648 -0.002 RESID 368 (M): 3.436 -0.137 -0.182 -1.073 -1.899 -0.096 RESID 369 (N): 1.136 -0.207 1.584 0.604 -0.327 0.114 RESID 370 (A): -4.340 -0.159 0.911 1.798 1.044 -0.234 RESID 371 (K): -5.633 -0.364 1.874 1.524 0.588 -0.505 RESID 372 (R): 0.583 -0.207 0.999 0.330 0.117 -0.515 RESID 373 (Q): 1.110 -0.004 0.248 -0.267 -0.055 0.502 RESID 374 (L): -0.975 -0.080 -0.360 0.435 0.537 -0.536 RESID 375 (Y): -1.995 -0.513 0.069 1.895 0.348 -0.137 RESID 376 (S): 0.413 0.146 -0.264 0.501 -0.320 0.392 RESID 377 (L): -0.124 0.282 0.496 -1.099 -0.848 -0.368 RESID 378 (I): -5.967 0.289 -1.870 -1.119 1.014 -0.528 RESID 379 (G): -0.831 ----- 0.909 -0.252 ----- 0.625 RESID 380 (Y): -5.786 0.192 ----- -0.614 -2.749 -1.211 RESID 381 (A): ----- ----- 2.707 2.370 -0.721 ----- RESID 382 (S): -2.091 ----- -1.788 -0.670 -0.770 0.625 RESID 383 (L): 2.708 -0.364 -0.486 -0.097 -0.496 -1.139 RESID 384 (R): -3.355 -0.218 -0.324 -0.327 -0.995 -0.346 RESID 385 (L): 7.418 0.113 1.670 0.811 1.904 0.447 RESID 386 (H): 2.823 0.411 -2.033 1.064 -3.670 1.048 RESID 387 (Y): -0.042 0.560 1.660 0.878 0.073 1.084 RESID 388 (V): -0.492 -0.216 0.511 1.587 0.996 0.865 RESID 389 (T): 1.220 -0.586 -0.631 1.133 -0.952 0.573 RESID 390 (V): 1.817 0.007 0.176 -0.959 -0.160 0.147 RESID 391 (K): 2.790 -0.123 0.162 1.049 -0.361 0.261 RESID 392 (K): 8.570 -0.161 ----- 1.258 -0.193 0.374 RESID 393 (P): ----- ----- 0.644 -0.111 0.981 ----- RESID 394 (T): -2.159 0.230 0.731 -0.173 1.203 0.105 RESID 395 (A): -2.803 0.612 0.508 0.197 0.456 0.029 RESID 396 (V): -3.461 0.119 1.690 -1.969 0.466 -0.377 RESID 397 (D): 0.971 -0.052 ----- 0.179 -1.849 -0.568 RESID 398 (P): ----- ----- -0.547 0.789 0.980 ----- RESID 399 (N): 0.397 -0.235 0.027 2.206 -0.589 -0.037 RESID 400 (S): 0.072 -0.186 0.445 0.034 0.511 -0.042 RESID 401 (I): -3.713 0.765 0.847 0.277 -0.773 -0.598 RESID 402 (V): 3.793 -0.247 0.007 -0.650 -0.384 0.514 RESID 403 (E): -0.422 -0.124 -0.948 -0.589 0.815 0.181 RESID 404 (C): -2.339 -0.771 -1.766 -1.441 -0.032 0.046 RESID 405 (R): 2.771 0.271 -0.675 -0.008 3.298 0.399 RESID 406 (V): -2.585 0.131 2.290 -0.163 -1.645 -0.116 RESID 407 (G): -1.958 ----- -0.493 0.457 ----- -0.692 RESID 408 (D): -1.663 -0.008 -0.521 -0.401 -1.328 -0.012 RESID 409 (G): 1.217 ----- -0.446 -1.105 ----- -0.179 RESID 410 (T): 4.527 -0.495 -0.452 5.097 -2.042 0.675 RESID 411 (V): 4.335 -0.093 -0.149 1.167 1.035 0.111 RESID 412 (L): 2.692 -0.332 0.574 -0.195 0.743 0.846 RESID 413 (G): -2.170 ----- -2.070 0.699 ----- -0.546 RESID 414 (T): 2.860 -0.000 -0.806 0.800 -1.969 -0.284 RESID 415 (G): 4.385 ----- -1.036 -1.440 ----- 0.433 RESID 416 (V): -1.502 0.458 0.514 -1.029 0.543 -0.387 RESID 417 (G): -2.302 ----- -0.762 0.606 ----- -0.303 RESID 418 (R): -0.807 0.431 -0.369 -0.418 -0.468 0.183 RESID 419 (N): -3.884 -0.190 -0.479 0.406 0.208 -0.339 RESID 420 (I): -2.518 -0.233 0.521 0.506 0.336 -0.090 RESID 421 (K): 2.454 -0.276 1.154 0.545 -0.004 0.017 RESID 422 (I): 0.237 -0.010 -2.418 0.413 1.589 0.378 RESID 423 (A): -0.552 -0.497 -0.232 0.441 -0.076 0.084 RESID 424 (G): -3.791 ----- -1.076 0.320 ----- 0.352 RESID 425 (I): -0.540 0.012 0.591 -0.353 -0.172 -1.151 RESID 426 (R): -1.367 0.263 -0.435 -0.092 -0.714 0.302 RESID 427 (A): 3.074 -0.699 -0.128 1.159 -0.285 -0.042 RESID 428 (A): -1.889 0.065 -0.597 -0.202 -0.489 -0.934 RESID 429 (E): -0.229 -0.231 0.965 0.262 0.494 0.244 RESID 430 (N): -1.624 0.075 1.259 0.061 0.164 0.256 RESID 431 (A): 3.312 -0.003 -1.458 0.684 0.828 -0.213 RESID 432 (L): -5.812 -0.001 -0.903 -1.237 0.171 -0.233 RESID 433 (R): -0.018 0.133 0.644 -1.091 0.711 -1.033 RESID 434 (D): 0.597 -0.077 -1.163 -0.535 -1.908 -0.314 RESID 435 (K): -2.223 -0.122 0.349 -0.546 0.041 -0.481 RESID 436 (K): -1.781 0.186 0.317 -0.330 0.769 -0.153 RESID 437 (M): 5.261 0.254 0.349 -0.530 -0.247 -0.075 RESID 438 (L): -2.566 0.089 0.464 -0.422 1.372 0.522 RESID 439 (D): 0.335 -0.001 -0.649 -0.224 0.284 -0.316 RESID 440 (F): -1.946 -0.113 1.342 0.529 -0.289 0.416 RESID 441 (Y): -1.141 -0.151 0.360 2.388 0.881 -0.441 RESID 442 (A): 3.472 0.161 1.576 0.317 0.117 0.056 RESID 443 (K): 1.057 0.062 0.734 0.018 0.633 -0.041 RESID 444 (Q): 2.196 -0.036 -0.315 0.045 -0.166 -0.252 RESID 445 (R): -1.719 0.108 -0.893 1.186 0.531 -0.201 RESID 446 (A): 1.282 -0.086 -2.170 0.695 0.139 -0.493 RESID 447 (A): -1.825 -0.047 -0.867 -0.187 -0.616 -0.502 RESID 448 (I): -0.186 0.388 ----- -2.220 0.180 -0.247 RESID 449 (P): ----- ----- -1.269 -1.381 -0.350 ----- RESID 450 (R): 2.442 0.228 -0.717 -2.128 1.068 0.066 RESID 451 (S): 3.510 0.159 -0.230 -1.214 0.096 0.463 RESID 452 (E): 4.590 0.388 -0.379 -2.214 1.090 -0.421 DATA CS_STAT_INFO N RMS: 2.907 ppm Count: 83 Average Difference: -0.013 +/- 2.925 ppm DATA CS_STAT_INFO HA RMS: 0.341 ppm Count: 89 Average Difference: 0.021 +/- 0.342 ppm DATA CS_STAT_INFO C RMS: 1.030 ppm Count: 84 Average Difference: 0.030 +/- 1.036 ppm DATA CS_STAT_INFO CA RMS: 1.117 ppm Count: 88 Average Difference: -0.102 +/- 1.119 ppm DATA CS_STAT_INFO CB RMS: 1.055 ppm Count: 81 Average Difference: 0.035 +/- 1.061 ppm DATA CS_STAT_INFO HN RMS: 0.480 ppm Count: 83 Average Difference: 0.047 +/- 0.481 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 365 (S): C 174.340 174.340 173.133 1.207 RESID 365 (S): CA 58.460 58.460 58.313 0.147 RESID 365 (S): CB 63.780 63.780 63.604 0.176 RESID 366 (L): N 124.110 124.110 123.290 0.820 RESID 366 (L): HA 4.430 4.430 4.578 -0.148 RESID 366 (L): C 176.490 176.490 176.707 -0.217 RESID 366 (L): CA 55.810 55.810 54.553 1.257 RESID 366 (L): CB 43.060 43.060 43.658 -0.598 RESID 366 (L): H 8.320 8.320 8.251 0.069 RESID 367 (D): N 122.580 122.580 120.179 2.401 RESID 367 (D): HA 4.710 4.710 4.820 -0.110 RESID 367 (D): C 176.160 176.160 176.155 0.005 RESID 367 (D): CA 53.960 53.960 53.596 0.364 RESID 367 (D): CB 40.420 40.420 42.046 -1.626 RESID 367 (D): H 8.440 8.440 8.457 -0.017 RESID 368 (M): N 121.430 121.430 118.598 2.832 RESID 368 (M): HA 4.420 4.420 4.692 -0.272 RESID 368 (M): C 176.420 176.420 176.293 0.127 RESID 368 (M): CA 55.440 55.440 56.424 -0.984 RESID 368 (M): CB 31.950 31.950 33.634 -1.684 RESID 368 (M): H 8.260 8.260 8.446 -0.186 RESID 369 (N): N 118.940 118.940 118.669 0.271 RESID 369 (N): HA 4.710 4.710 4.938 -0.228 RESID 369 (N): C 176.220 176.220 174.577 1.643 RESID 369 (N): CA 52.850 52.850 52.743 0.106 RESID 369 (N): CB 39.300 39.300 39.469 -0.169 RESID 369 (N): H 8.250 8.250 8.063 0.187 RESID 370 (A): N 122.770 122.770 125.797 -3.027 RESID 370 (A): HA 3.970 3.970 4.206 -0.236 RESID 370 (A): C 179.140 179.140 178.189 0.951 RESID 370 (A): CA 56.390 56.390 54.920 1.470 RESID 370 (A): CB 20.180 20.180 19.129 1.051 RESID 370 (A): H 8.310 8.310 8.360 -0.050 RESID 371 (K): N 114.270 114.270 119.189 -4.919 RESID 371 (K): HA 3.870 3.870 4.088 -0.218 RESID 371 (K): C 180.460 180.460 178.990 1.470 RESID 371 (K): CA 60.260 60.260 59.457 0.803 RESID 371 (K): CB 32.080 32.080 31.569 0.511 RESID 371 (K): H 7.920 7.920 8.472 -0.552 RESID 372 (R): N 121.090 121.090 119.374 1.716 RESID 372 (R): HA 4.090 4.090 4.274 -0.184 RESID 372 (R): C 179.210 179.210 178.101 1.109 RESID 372 (R): CA 59.110 59.110 58.705 0.405 RESID 372 (R): CB 29.810 29.810 29.705 0.105 RESID 372 (R): H 7.630 7.630 7.927 -0.297 RESID 373 (Q): N 121.420 121.420 120.297 1.123 RESID 373 (Q): HA 4.070 4.070 4.059 0.011 RESID 373 (Q): C 178.770 178.770 178.517 0.253 RESID 373 (Q): CA 58.850 58.850 59.137 -0.287 RESID 373 (Q): CB 28.470 28.470 28.554 -0.084 RESID 373 (Q): H 8.500 8.500 7.998 0.502 RESID 374 (L): N 119.830 119.830 120.756 -0.926 RESID 374 (L): HA 4.030 4.030 4.062 -0.032 RESID 374 (L): C 178.010 178.010 178.496 -0.486 RESID 374 (L): CA 58.720 58.720 58.273 0.448 RESID 374 (L): CB 42.000 42.000 41.384 0.616 RESID 374 (L): H 8.380 8.380 8.914 -0.534 RESID 375 (Y): N 118.100 118.100 119.461 -1.361 RESID 375 (Y): HA 3.550 3.550 4.058 -0.508 RESID 375 (Y): C 178.640 178.640 178.251 0.389 RESID 375 (Y): CA 62.430 62.430 60.296 2.134 RESID 375 (Y): CB 38.090 38.090 37.805 0.285 RESID 375 (Y): H 7.860 7.860 7.988 -0.128 RESID 376 (S): N 114.880 114.880 114.502 0.378 RESID 376 (S): HA 4.240 4.240 4.077 0.163 RESID 376 (S): C 175.730 175.730 176.120 -0.390 RESID 376 (S): CA 61.560 61.560 61.247 0.313 RESID 376 (S): CB 62.850 62.850 63.310 -0.460 RESID 376 (S): H 8.450 8.450 7.900 0.550 RESID 377 (L): N 120.780 120.780 121.627 -0.847 RESID 377 (L): HA 4.310 4.310 4.020 0.290 RESID 377 (L): C 178.480 178.480 177.909 0.571 RESID 377 (L): CA 57.290 57.290 57.833 -0.543 RESID 377 (L): CB 41.650 41.650 42.546 -0.896 RESID 377 (L): H 7.540 7.540 7.922 -0.382 RESID 378 (I): N 106.340 106.340 112.189 -5.849 RESID 378 (I): HA 4.550 4.550 3.959 0.591 RESID 378 (I): C 174.800 174.800 176.305 -1.505 RESID 378 (I): CA 60.650 60.650 61.546 -0.896 RESID 378 (I): CB 41.060 41.060 39.569 1.492 RESID 378 (I): H 7.430 7.430 7.806 -0.376 RESID 379 (G): N 108.400 108.400 108.736 -0.336 RESID 379 (G): C 173.710 173.710 173.142 0.568 RESID 379 (G): CA 45.810 45.810 45.794 0.016 RESID 379 (G): H 8.210 8.210 7.564 0.646 RESID 380 (Y): N 115.480 115.480 124.623 -9.143 RESID 380 (Y): HA 4.650 4.650 4.455 0.195 RESID 380 (Y): CA 56.490 56.490 56.605 -0.115 RESID 380 (Y): CB 38.090 38.090 40.925 -2.835 RESID 380 (Y): H 6.680 6.680 7.578 -0.898 RESID 381 (A): C 180.600 180.600 179.322 1.278 RESID 381 (A): CA 57.100 57.100 54.337 2.763 RESID 381 (A): CB 18.230 18.230 18.844 -0.614 RESID 382 (S): N 110.810 110.810 114.210 -3.400 RESID 382 (S): C 174.270 174.270 174.994 -0.724 RESID 382 (S): CA 60.100 60.100 59.190 0.910 RESID 382 (S): CB 62.480 62.480 63.113 -0.633 RESID 382 (S): H 8.660 8.660 8.011 0.649 RESID 383 (L): N 124.270 124.270 121.659 2.611 RESID 383 (L): HA 3.780 3.780 4.463 -0.683 RESID 383 (L): C 176.420 176.420 175.745 0.675 RESID 383 (L): CA 55.810 55.810 53.786 2.024 RESID 383 (L): CB 41.350 41.350 41.227 0.123 RESID 383 (L): H 6.850 6.850 8.209 -1.359 RESID 384 (R): N 113.910 113.910 121.672 -7.762 RESID 384 (R): HA 3.800 3.800 4.045 -0.245 RESID 384 (R): C 174.870 174.870 175.534 -0.664 RESID 384 (R): CA 56.520 56.520 56.684 -0.164 RESID 384 (R): CB 27.490 27.490 28.276 -0.786 RESID 384 (R): H 7.520 7.520 7.546 -0.026 RESID 385 (L): N 124.270 124.270 121.279 2.991 RESID 385 (L): HA 4.730 4.730 4.682 0.048 RESID 385 (L): C 177.320 177.320 176.268 1.052 RESID 385 (L): CA 55.810 55.810 53.185 2.625 RESID 385 (L): CB 42.830 42.830 42.968 -0.138 RESID 385 (L): H 8.450 8.450 7.885 0.565 RESID 386 (H): N 125.850 125.850 116.627 9.223 RESID 386 (H): HA 4.860 4.860 4.372 0.488 RESID 386 (H): C 170.390 170.390 172.686 -2.296 RESID 386 (H): CA 55.440 55.440 54.084 1.355 RESID 386 (H): CB 30.370 30.370 31.899 -1.529 RESID 386 (H): H 9.500 9.500 8.279 1.221 RESID 387 (Y): N 118.860 118.860 119.985 -1.125 RESID 387 (Y): HA 5.080 5.080 5.122 -0.042 RESID 387 (Y): C 176.120 176.120 175.627 0.493 RESID 387 (Y): CA 57.240 57.240 56.801 0.439 RESID 387 (Y): CB 39.280 39.280 39.156 0.124 RESID 387 (Y): H 8.590 8.590 8.325 0.265 RESID 388 (V): N 124.730 124.730 124.615 0.115 RESID 388 (V): HA 4.320 4.320 4.609 -0.289 RESID 388 (V): C 175.100 175.100 174.604 0.496 RESID 388 (V): CA 61.030 61.030 60.150 0.880 RESID 388 (V): CB 35.730 35.730 34.914 0.816 RESID 388 (V): H 9.240 9.240 9.249 -0.009 RESID 389 (T): N 126.440 126.440 125.577 0.863 RESID 389 (T): HA 4.320 4.320 4.951 -0.631 RESID 389 (T): C 174.200 174.200 174.520 -0.320 RESID 389 (T): CA 62.910 62.910 61.775 1.135 RESID 389 (T): CB 67.860 67.860 69.273 -1.413 RESID 389 (T): H 9.170 9.170 8.593 0.577 RESID 390 (V): N 127.280 127.280 125.632 1.648 RESID 390 (V): HA 4.150 4.150 4.109 0.041 RESID 390 (V): C 175.790 175.790 175.932 -0.142 RESID 390 (V): CA 62.600 62.600 63.565 -0.965 RESID 390 (V): CB 32.330 32.330 32.213 0.117 RESID 390 (V): H 8.640 8.640 8.625 0.015 RESID 391 (K): N 121.760 121.760 118.422 3.338 RESID 391 (K): HA 4.540 4.540 4.668 -0.128 RESID 391 (K): C 174.530 174.530 174.335 0.195 RESID 391 (K): CA 56.500 56.500 55.399 1.101 RESID 391 (K): CB 35.730 35.730 36.055 -0.325 RESID 391 (K): H 7.790 7.790 7.543 0.247 RESID 392 (K): N 127.760 127.760 119.530 8.230 RESID 392 (K): HA 4.540 4.540 4.833 -0.293 RESID 392 (K): CA 54.330 54.330 53.105 1.225 RESID 392 (K): CB 32.270 32.270 32.333 -0.063 RESID 392 (K): H 8.670 8.670 8.259 0.411 RESID 393 (P): C 176.520 176.520 175.885 0.635 RESID 393 (P): CA 63.300 63.300 63.809 -0.509 RESID 393 (P): CB 32.440 32.440 31.589 0.851 RESID 394 (T): N 113.260 113.260 115.411 -2.151 RESID 394 (T): HA 4.660 4.660 4.481 0.179 RESID 394 (T): C 175.030 175.030 174.229 0.801 RESID 394 (T): CA 59.520 59.520 59.595 -0.075 RESID 394 (T): CB 72.590 72.590 71.265 1.325 RESID 394 (T): H 8.280 8.280 8.215 0.065 RESID 395 (A): N 121.360 121.360 124.489 -3.129 RESID 395 (A): HA 4.700 4.700 4.207 0.493 RESID 395 (A): C 179.470 179.470 178.985 0.485 RESID 395 (A): CA 54.780 54.780 54.425 0.355 RESID 395 (A): CB 18.550 18.550 18.383 0.167 RESID 395 (A): H 8.580 8.580 8.592 -0.012 RESID 396 (V): N 109.710 109.710 112.723 -3.013 RESID 396 (V): HA 4.080 4.080 4.014 0.066 RESID 396 (V): C 177.520 177.520 175.699 1.821 RESID 396 (V): CA 62.400 62.400 63.887 -1.487 RESID 396 (V): CB 32.450 32.450 31.847 0.603 RESID 396 (V): H 7.310 7.310 7.622 -0.312 RESID 397 (D): N 119.200 119.200 119.434 -0.234 RESID 397 (D): HA 5.000 5.000 5.067 -0.067 RESID 397 (D): CA 52.100 52.100 52.456 -0.356 RESID 397 (D): CB 41.540 41.540 43.825 -2.285 RESID 397 (D): H 7.260 7.260 7.738 -0.478 RESID 398 (P): C 175.030 175.030 175.627 -0.597 RESID 398 (P): CA 63.300 63.300 62.398 0.902 RESID 398 (P): CB 31.360 31.360 30.452 0.908 RESID 399 (N): N 118.240 118.240 117.737 0.503 RESID 399 (N): HA 4.650 4.650 4.910 -0.260 RESID 399 (N): C 174.140 174.140 174.092 0.048 RESID 399 (N): CA 54.110 54.110 51.879 2.231 RESID 399 (N): CB 40.760 40.760 41.411 -0.651 RESID 399 (N): H 7.990 7.990 8.080 -0.090 RESID 400 (S): N 115.380 115.380 115.157 0.223 RESID 400 (S): HA 4.700 4.700 4.878 -0.178 RESID 400 (S): C 172.780 172.780 172.259 0.521 RESID 400 (S): CA 56.480 56.480 56.805 -0.325 RESID 400 (S): CB 65.720 65.720 65.119 0.601 RESID 400 (S): H 8.710 8.710 8.406 0.304 RESID 401 (I): N 120.820 120.820 124.217 -3.397 RESID 401 (I): HA 5.110 5.110 4.318 0.792 RESID 401 (I): C 175.590 175.590 174.565 1.025 RESID 401 (I): CA 60.770 60.770 60.481 0.289 RESID 401 (I): CB 40.680 40.680 41.510 -0.830 RESID 401 (I): H 8.220 8.220 8.974 -0.754 RESID 402 (V): N 128.350 128.350 124.546 3.804 RESID 402 (V): HA 4.980 4.980 5.229 -0.249 RESID 402 (V): C 174.340 174.340 174.274 0.066 RESID 402 (V): CA 59.960 59.960 60.643 -0.683 RESID 402 (V): CB 36.210 36.210 36.717 -0.507 RESID 402 (V): H 9.060 9.060 8.706 0.354 RESID 403 (E): N 123.280 123.280 122.855 0.425 RESID 403 (E): HA 4.980 4.980 5.022 -0.042 RESID 403 (E): C 174.830 174.830 175.210 -0.380 RESID 403 (E): CA 53.820 53.820 54.277 -0.457 RESID 403 (E): CB 33.200 33.200 33.422 -0.222 RESID 403 (E): H 9.110 9.110 9.268 -0.158 RESID 404 (C): N 123.780 123.780 123.517 0.263 RESID 404 (C): HA 4.080 4.080 5.202 -1.122 RESID 404 (C): C 173.370 173.370 174.194 -0.824 RESID 404 (C): CA 57.970 57.970 58.533 -0.563 RESID 404 (C): CB 26.890 26.890 28.299 -1.409 RESID 404 (C): H 8.900 8.900 9.081 -0.181 RESID 405 (R): N 128.100 128.100 123.965 4.135 RESID 405 (R): HA 5.400 5.400 5.304 0.096 RESID 405 (R): C 174.830 174.830 175.376 -0.546 RESID 405 (R): CA 54.360 54.360 53.766 0.594 RESID 405 (R): CB 35.440 35.440 31.803 3.637 RESID 405 (R): H 8.840 8.840 8.356 0.484 RESID 406 (V): N 109.230 109.230 112.358 -3.128 RESID 406 (V): HA 4.770 4.770 4.702 0.068 RESID 406 (V): C 179.040 179.040 177.242 1.798 RESID 406 (V): CA 59.890 59.890 59.844 0.046 RESID 406 (V): CB 33.380 33.380 34.455 -1.075 RESID 406 (V): H 7.680 7.680 7.762 -0.082 RESID 407 (G): N 108.330 108.330 110.209 -1.879 RESID 407 (G): C 174.570 174.570 174.886 -0.316 RESID 407 (G): CA 48.020 48.020 47.952 0.068 RESID 407 (G): H 8.440 8.440 8.540 -0.100 RESID 408 (D): N 118.580 118.580 120.652 -2.072 RESID 408 (D): HA 4.570 4.570 4.665 -0.095 RESID 408 (D): C 176.990 176.990 176.989 0.001 RESID 408 (D): CA 54.140 54.140 53.367 0.773 RESID 408 (D): CB 39.680 39.680 40.818 -1.138 RESID 408 (D): H 7.920 7.920 7.761 0.159 RESID 409 (G): N 108.240 108.240 108.467 -0.227 RESID 409 (G): C 174.070 174.070 174.434 -0.364 RESID 409 (G): CA 44.930 44.930 46.011 -1.081 RESID 409 (G): H 8.370 8.370 8.648 -0.278 RESID 410 (T): N 119.570 119.570 115.660 3.910 RESID 410 (T): HA 3.990 3.990 4.527 -0.537 RESID 410 (T): C 173.110 173.110 173.899 -0.789 RESID 410 (T): CA 65.630 65.630 61.309 4.321 RESID 410 (T): CB 68.420 68.420 70.669 -2.249 RESID 410 (T): H 8.090 8.090 7.451 0.639 RESID 411 (V): N 127.040 127.040 124.405 2.635 RESID 411 (V): HA 4.020 4.020 4.170 -0.150 RESID 411 (V): C 176.390 176.390 176.132 0.258 RESID 411 (V): CA 62.690 62.690 62.294 0.396 RESID 411 (V): CB 32.230 32.230 31.269 0.961 RESID 411 (V): H 8.460 8.460 8.383 0.077 RESID 412 (L): N 128.380 128.380 123.786 4.594 RESID 412 (L): HA 4.350 4.350 4.641 -0.291 RESID 412 (L): C 177.350 177.350 176.127 1.223 RESID 412 (L): CA 55.620 55.620 55.377 0.243 RESID 412 (L): CB 43.140 43.140 42.036 1.104 RESID 412 (L): H 9.260 9.260 8.982 0.278 RESID 413 (G): N 102.380 102.380 103.776 -1.396 RESID 413 (G): C 170.790 170.790 172.850 -2.060 RESID 413 (G): CA 45.240 45.240 44.720 0.520 RESID 413 (G): H 7.250 7.250 7.759 -0.509 RESID 414 (T): N 118.690 118.690 115.831 2.859 RESID 414 (T): HA 5.080 5.080 4.857 0.223 RESID 414 (T): C 173.080 173.080 173.661 -0.581 RESID 414 (T): CA 62.770 62.770 62.299 0.471 RESID 414 (T): CB 70.650 70.650 72.312 -1.662 RESID 414 (T): H 8.610 8.610 8.391 0.219 RESID 415 (G): N 115.550 115.550 112.014 3.536 RESID 415 (G): C 170.690 170.690 171.573 -0.883 RESID 415 (G): CA 44.020 44.020 45.462 -1.442 RESID 415 (G): H 9.510 9.510 9.174 0.336 RESID 416 (V): N 119.950 119.950 121.294 -1.344 RESID 416 (V): HA 5.310 5.310 4.738 0.572 RESID 416 (V): C 176.260 176.260 175.454 0.806 RESID 416 (V): CA 59.760 59.760 60.434 -0.674 RESID 416 (V): CB 34.900 34.900 35.109 -0.209 RESID 416 (V): H 8.000 8.000 8.388 -0.388 RESID 417 (G): N 109.190 109.190 112.805 -3.615 RESID 417 (G): C 172.910 172.910 173.558 -0.648 RESID 417 (G): CA 45.540 45.540 44.969 0.571 RESID 417 (G): H 8.340 8.340 8.296 0.044 RESID 418 (R): N 118.580 118.580 119.351 -0.771 RESID 418 (R): HA 4.370 4.370 3.897 0.473 RESID 418 (R): C 175.000 175.000 175.426 -0.426 RESID 418 (R): CA 57.990 57.990 58.401 -0.411 RESID 418 (R): CB 30.010 30.010 30.440 -0.430 RESID 418 (R): H 8.800 8.800 8.575 0.225 RESID 419 (N): N 110.790 110.790 115.642 -4.852 RESID 419 (N): HA 4.660 4.660 4.803 -0.143 RESID 419 (N): C 174.770 174.770 176.151 -1.381 RESID 419 (N): CA 51.780 51.780 51.343 0.438 RESID 419 (N): CB 40.890 40.890 41.176 -0.286 RESID 419 (N): H 7.320 7.320 7.833 -0.513 RESID 420 (I): N 118.080 118.080 120.830 -2.750 RESID 420 (I): HA 3.680 3.680 3.820 -0.140 RESID 420 (I): C 178.110 178.110 177.365 0.745 RESID 420 (I): CA 64.520 64.520 64.463 0.057 RESID 420 (I): CB 38.370 38.370 38.051 0.319 RESID 420 (I): H 8.400 8.400 8.582 -0.182 RESID 421 (K): N 124.600 124.600 122.039 2.561 RESID 421 (K): HA 3.960 3.960 4.241 -0.281 RESID 421 (K): C 179.240 179.240 178.087 1.153 RESID 421 (K): CA 59.780 59.780 59.210 0.570 RESID 421 (K): CB 31.530 31.530 31.556 -0.026 RESID 421 (K): H 8.090 8.090 8.048 0.042 RESID 422 (I): N 119.330 119.330 119.403 -0.073 RESID 422 (I): HA 3.730 3.730 3.717 0.013 RESID 422 (I): C 175.560 175.560 177.975 -2.415 RESID 422 (I): CA 63.350 63.350 62.914 0.436 RESID 422 (I): CB 38.010 38.010 36.493 1.517 RESID 422 (I): H 8.470 8.470 8.063 0.407 RESID 423 (A): N 121.950 121.950 122.439 -0.489 RESID 423 (A): HA 3.600 3.600 4.090 -0.490 RESID 423 (A): C 179.340 179.340 179.495 -0.155 RESID 423 (A): CA 55.940 55.940 55.608 0.332 RESID 423 (A): CB 18.210 18.210 18.230 -0.020 RESID 423 (A): H 8.030 8.030 8.181 -0.151 RESID 424 (G): N 104.130 104.130 107.882 -3.752 RESID 424 (G): C 175.060 175.060 176.077 -1.017 RESID 424 (G): CA 47.320 47.320 46.920 0.400 RESID 424 (G): H 8.000 8.000 7.643 0.357 RESID 425 (I): N 122.450 122.450 123.100 -0.650 RESID 425 (I): HA 3.520 3.520 3.472 0.048 RESID 425 (I): C 178.340 178.340 177.738 0.602 RESID 425 (I): CA 65.450 65.450 65.657 -0.207 RESID 425 (I): CB 37.460 37.460 37.610 -0.150 RESID 425 (I): H 7.600 7.600 8.742 -1.142 RESID 426 (R): N 118.170 118.170 119.881 -1.711 RESID 426 (R): HA 4.100 4.100 3.874 0.226 RESID 426 (R): C 178.540 178.540 178.847 -0.307 RESID 426 (R): CA 59.480 59.480 59.182 0.298 RESID 426 (R): CB 29.490 29.490 29.867 -0.377 RESID 426 (R): H 8.300 8.300 8.194 0.106 RESID 427 (A): N 124.330 124.330 121.412 2.918 RESID 427 (A): HA 3.720 3.720 4.336 -0.616 RESID 427 (A): C 179.140 179.140 179.258 -0.118 RESID 427 (A): CA 55.920 55.920 54.758 1.163 RESID 427 (A): CB 18.220 18.220 18.413 -0.193 RESID 427 (A): H 8.240 8.240 8.455 -0.215 RESID 428 (A): N 120.240 120.240 121.867 -1.627 RESID 428 (A): HA 4.130 4.130 4.064 0.066 RESID 428 (A): C 179.370 179.370 180.026 -0.656 RESID 428 (A): CA 55.020 55.020 55.151 -0.131 RESID 428 (A): CB 17.630 17.630 17.961 -0.331 RESID 428 (A): H 7.720 7.720 8.413 -0.693 RESID 429 (E): N 117.580 117.580 117.802 -0.222 RESID 429 (E): HA 3.800 3.800 3.969 -0.169 RESID 429 (E): C 179.570 179.570 178.433 1.137 RESID 429 (E): CA 59.790 59.790 59.719 0.071 RESID 429 (E): CB 29.950 29.950 29.593 0.357 RESID 429 (E): H 8.730 8.730 8.272 0.458 RESID 430 (N): N 117.240 117.240 119.396 -2.156 RESID 430 (N): HA 4.530 4.530 4.287 0.243 RESID 430 (N): C 178.710 178.710 177.521 1.189 RESID 430 (N): CA 56.220 56.220 56.624 -0.404 RESID 430 (N): CB 38.690 38.690 38.111 0.579 RESID 430 (N): H 8.260 8.260 8.341 -0.081 RESID 431 (A): N 126.170 126.170 122.361 3.809 RESID 431 (A): HA 4.200 4.200 4.211 -0.011 RESID 431 (A): C 178.970 178.970 180.536 -1.566 RESID 431 (A): CA 55.360 55.360 54.668 0.692 RESID 431 (A): CB 19.410 19.410 18.479 0.931 RESID 431 (A): H 8.160 8.160 8.241 -0.081 RESID 432 (L): N 114.310 114.310 119.732 -5.422 RESID 432 (L): HA 3.960 3.960 4.023 -0.063 RESID 432 (L): C 177.480 177.480 177.961 -0.481 RESID 432 (L): CA 56.770 56.770 57.384 -0.614 RESID 432 (L): CB 42.260 42.260 42.091 0.169 RESID 432 (L): H 7.980 7.980 7.845 0.135 RESID 433 (R): N 115.000 115.000 113.973 1.027 RESID 433 (R): HA 4.190 4.190 4.134 0.056 RESID 433 (R): C 176.650 176.650 176.738 -0.088 RESID 433 (R): CA 56.970 56.970 55.849 1.121 RESID 433 (R): CB 30.880 30.880 29.327 1.553 RESID 433 (R): H 7.250 7.250 8.293 -1.043 RESID 434 (D): N 120.660 120.660 121.344 -0.684 RESID 434 (D): HA 4.790 4.790 4.882 -0.092 RESID 434 (D): C 175.060 175.060 175.557 -0.497 RESID 434 (D): CA 52.350 52.350 53.339 -0.989 RESID 434 (D): CB 39.590 39.590 41.849 -2.259 RESID 434 (D): H 7.700 7.700 7.912 -0.212 RESID 435 (K): N 122.980 122.980 127.357 -4.377 RESID 435 (K): HA 3.890 3.890 4.010 -0.120 RESID 435 (K): C 178.510 178.510 178.042 0.468 RESID 435 (K): CA 59.480 59.480 59.888 -0.408 RESID 435 (K): CB 32.430 32.430 32.787 -0.357 RESID 435 (K): H 7.840 7.840 8.598 -0.758 RESID 436 (K): N 118.400 118.400 119.286 -0.886 RESID 436 (K): HA 4.140 4.140 3.983 0.157 RESID 436 (K): C 179.540 179.540 178.971 0.569 RESID 436 (K): CA 59.230 59.230 59.543 -0.313 RESID 436 (K): CB 32.180 32.180 31.551 0.629 RESID 436 (K): H 8.180 8.180 8.509 -0.329 RESID 437 (M): N 121.870 121.870 115.942 5.928 RESID 437 (M): HA 4.280 4.280 4.149 0.131 RESID 437 (M): C 178.410 178.410 178.292 0.118 RESID 437 (M): CA 58.080 58.080 58.581 -0.501 RESID 437 (M): CB 31.590 31.590 31.854 -0.264 RESID 437 (M): H 7.560 7.560 7.667 -0.107 RESID 438 (L): N 119.120 119.120 122.458 -3.338 RESID 438 (L): HA 4.060 4.060 4.045 0.015 RESID 438 (L): C 179.670 179.670 179.104 0.566 RESID 438 (L): CA 58.220 58.220 59.363 -1.143 RESID 438 (L): CB 41.910 41.910 41.139 0.770 RESID 438 (L): H 8.230 8.230 7.670 0.560 RESID 439 (D): N 118.070 118.070 117.808 0.262 RESID 439 (D): HA 4.360 4.360 4.445 -0.085 RESID 439 (D): C 178.110 178.110 178.899 -0.789 RESID 439 (D): CA 57.430 57.430 57.385 0.045 RESID 439 (D): CB 41.390 41.390 40.722 0.667 RESID 439 (D): H 8.170 8.170 8.592 -0.422 RESID 440 (F): N 119.700 119.700 121.469 -1.769 RESID 440 (F): HA 4.060 4.060 4.223 -0.163 RESID 440 (F): C 178.610 178.610 177.154 1.456 RESID 440 (F): CA 61.840 61.840 61.294 0.546 RESID 440 (F): CB 38.680 38.680 39.254 -0.574 RESID 440 (F): H 7.710 7.710 7.808 -0.098 RESID 441 (Y): N 117.670 117.670 119.637 -1.967 RESID 441 (Y): HA 4.080 4.080 4.448 -0.368 RESID 441 (Y): C 178.510 178.510 178.589 -0.079 RESID 441 (Y): CA 63.310 63.310 60.967 2.343 RESID 441 (Y): CB 38.200 38.200 37.709 0.491 RESID 441 (Y): H 8.290 8.290 9.009 -0.719 RESID 442 (A): N 124.830 124.830 121.336 3.494 RESID 442 (A): HA 4.180 4.180 4.006 0.174 RESID 442 (A): C 181.130 181.130 179.311 1.819 RESID 442 (A): CA 55.930 55.930 55.669 0.262 RESID 442 (A): CB 18.220 18.220 18.193 0.027 RESID 442 (A): H 9.030 9.030 9.196 -0.166 RESID 443 (K): N 119.030 119.030 118.505 0.525 RESID 443 (K): HA 3.960 3.960 3.867 0.093 RESID 443 (K): C 179.040 179.040 179.155 -0.115 RESID 443 (K): CA 59.040 59.040 59.183 -0.143 RESID 443 (K): CB 32.370 32.370 31.882 0.488 RESID 443 (K): H 7.830 7.830 7.756 0.074 RESID 444 (Q): N 119.520 119.520 118.891 0.629 RESID 444 (Q): HA 3.970 3.970 3.979 -0.009 RESID 444 (Q): C 178.210 178.210 177.879 0.331 RESID 444 (Q): CA 58.470 58.470 58.517 -0.047 RESID 444 (Q): CB 28.910 28.910 28.736 0.174 RESID 444 (Q): H 7.520 7.520 7.908 -0.388 RESID 445 (R): N 119.400 119.400 119.764 -0.364 RESID 445 (R): HA 3.990 3.990 3.851 0.139 RESID 445 (R): C 177.580 177.580 178.555 -0.975 RESID 445 (R): CA 59.490 59.490 58.365 1.125 RESID 445 (R): CB 29.770 29.770 29.048 0.722 RESID 445 (R): H 8.090 8.090 8.124 -0.034 RESID 446 (A): N 119.780 119.780 120.578 -0.798 RESID 446 (A): HA 4.100 4.100 4.130 -0.030 RESID 446 (A): C 175.460 175.460 178.157 -2.697 RESID 446 (A): CA 53.520 53.520 53.989 -0.469 RESID 446 (A): CB 18.500 18.500 18.832 -0.332 RESID 446 (A): H 7.510 7.510 7.741 -0.231 RESID 447 (A): N 119.620 119.620 120.105 -0.485 RESID 447 (A): HA 4.230 4.230 4.418 -0.188 RESID 447 (A): C 177.420 177.420 177.054 0.366 RESID 447 (A): CA 52.270 52.270 51.298 0.972 RESID 447 (A): CB 19.090 19.090 18.733 0.357 RESID 447 (A): H 7.310 7.310 7.540 -0.230 RESID 448 (I): N 121.060 121.060 121.718 -0.658 RESID 448 (I): HA 4.240 4.240 4.235 0.005 RESID 448 (I): CA 58.960 58.960 58.934 0.026 RESID 448 (I): CB 38.010 38.010 38.668 -0.658 RESID 448 (I): H 7.300 7.300 7.243 0.057 RESID 449 (P): C 176.990 176.990 177.052 -0.062 RESID 449 (P): CA 63.100 63.100 64.747 -1.647 RESID 449 (P): CB 31.940 31.940 32.369 -0.429 RESID 450 (R): N 121.790 121.790 114.509 7.281 RESID 450 (R): HA 4.360 4.360 4.272 0.088 RESID 450 (R): C 176.560 176.560 174.655 1.905 RESID 450 (R): CA 56.220 56.220 56.001 0.219 RESID 450 (R): CB 30.860 30.860 30.351 0.509 RESID 450 (R): H 8.400 8.400 7.710 0.690 RESID 451 (S): N 116.620 116.620 116.293 0.327 RESID 451 (S): HA 4.570 4.570 4.399 0.171 RESID 451 (S): C 174.470 174.470 174.665 -0.195 RESID 451 (S): CA 58.490 58.490 58.758 -0.267 RESID 451 (S): CB 63.810 63.810 63.282 0.528 RESID 451 (S): H 8.330 8.330 7.934 0.396 RESID 452 (E): N 123.060 123.060 125.183 -2.123 RESID 452 (E): HA 4.400 4.400 4.106 0.294 RESID 452 (E): C 175.560 175.560 177.113 -1.553 RESID 452 (E): CA 56.590 56.590 57.940 -1.350 RESID 452 (E): CB 30.340 30.340 29.868 0.472 RESID 452 (E): H 8.390 8.390 8.791 -0.401 N HA C CA CB H RESID 366 (L): 0.820 -0.148 -0.217 1.257 -0.598 0.069 RESID 367 (D): 2.401 -0.110 0.005 0.364 -1.626 -0.017 RESID 368 (M): 2.832 -0.272 0.127 -0.984 -1.684 -0.186 RESID 369 (N): 0.271 -0.228 1.643 0.106 -0.169 0.187 RESID 370 (A): -3.027 -0.236 0.951 1.470 1.051 -0.050 RESID 371 (K): -4.919 -0.218 1.470 0.803 0.511 -0.552 RESID 372 (R): 1.716 -0.184 1.109 0.405 0.105 -0.297 RESID 373 (Q): 1.123 0.011 0.253 -0.287 -0.084 0.502 RESID 374 (L): -0.926 -0.032 -0.486 0.448 0.616 -0.534 RESID 375 (Y): -1.361 -0.508 0.389 2.134 0.285 -0.128 RESID 376 (S): 0.378 0.163 -0.390 0.313 -0.460 0.550 RESID 377 (L): -0.847 0.290 0.571 -0.543 -0.896 -0.382 RESID 378 (I): -5.849 0.591 -1.505 -0.896 1.492 -0.376 RESID 379 (G): -0.336 ----- 0.568 0.016 ----- 0.646 RESID 380 (Y): -9.143 0.195 ----- -0.115 -2.835 -0.898 RESID 381 (A): ----- ----- 1.278 2.763 -0.614 ----- RESID 382 (S): -3.400 ----- -0.724 0.910 -0.633 0.649 RESID 383 (L): 2.611 -0.683 0.675 2.024 0.123 -1.359 RESID 384 (R): -7.762 -0.245 -0.664 -0.164 -0.786 -0.026 RESID 385 (L): 2.991 0.048 1.052 2.625 -0.138 0.565 RESID 386 (H): 9.223 0.488 -2.296 1.355 -1.529 1.221 RESID 387 (Y): -1.125 -0.042 0.493 0.439 0.124 0.265 RESID 388 (V): 0.115 -0.289 0.496 0.880 0.816 -0.009 RESID 389 (T): 0.863 -0.631 -0.320 1.135 -1.413 0.577 RESID 390 (V): 1.648 0.041 -0.142 -0.965 0.117 0.015 RESID 391 (K): 3.338 -0.128 0.195 1.101 -0.325 0.247 RESID 392 (K): 8.230 -0.293 ----- 1.225 -0.063 0.411 RESID 393 (P): ----- ----- 0.635 -0.509 0.851 ----- RESID 394 (T): -2.151 0.179 0.801 -0.075 1.325 0.065 RESID 395 (A): -3.129 0.493 0.485 0.355 0.167 -0.012 RESID 396 (V): -3.013 0.066 1.821 -1.487 0.603 -0.312 RESID 397 (D): -0.234 -0.067 ----- -0.356 -2.285 -0.478 RESID 398 (P): ----- ----- -0.597 0.902 0.908 ----- RESID 399 (N): 0.503 -0.260 0.048 2.231 -0.651 -0.090 RESID 400 (S): 0.223 -0.178 0.521 -0.325 0.601 0.304 RESID 401 (I): -3.397 0.792 1.025 0.289 -0.830 -0.754 RESID 402 (V): 3.804 -0.249 0.066 -0.683 -0.507 0.354 RESID 403 (E): 0.425 -0.042 -0.380 -0.457 -0.222 -0.158 RESID 404 (C): 0.263 -1.122 -0.824 -0.563 -1.409 -0.181 RESID 405 (R): 4.135 0.096 -0.546 0.594 3.637 0.484 RESID 406 (V): -3.128 0.068 1.798 0.046 -1.075 -0.082 RESID 407 (G): -1.879 ----- -0.316 0.068 ----- -0.100 RESID 408 (D): -2.072 -0.095 0.001 0.773 -1.138 0.159 RESID 409 (G): -0.227 ----- -0.364 -1.081 ----- -0.278 RESID 410 (T): 3.910 -0.537 -0.789 4.321 -2.249 0.639 RESID 411 (V): 2.635 -0.150 0.258 0.396 0.961 0.077 RESID 412 (L): 4.594 -0.291 1.223 0.243 1.104 0.278 RESID 413 (G): -1.396 ----- -2.060 0.520 ----- -0.509 RESID 414 (T): 2.859 0.223 -0.581 0.471 -1.662 0.219 RESID 415 (G): 3.536 ----- -0.883 -1.442 ----- 0.336 RESID 416 (V): -1.344 0.572 0.806 -0.674 -0.209 -0.388 RESID 417 (G): -3.615 ----- -0.648 0.571 ----- 0.044 RESID 418 (R): -0.771 0.473 -0.426 -0.411 -0.430 0.225 RESID 419 (N): -4.852 -0.143 -1.381 0.438 -0.286 -0.513 RESID 420 (I): -2.750 -0.140 0.745 0.057 0.319 -0.182 RESID 421 (K): 2.561 -0.281 1.153 0.570 -0.026 0.042 RESID 422 (I): -0.073 0.013 -2.415 0.436 1.517 0.407 RESID 423 (A): -0.489 -0.490 -0.155 0.332 -0.020 -0.151 RESID 424 (G): -3.752 ----- -1.017 0.400 ----- 0.357 RESID 425 (I): -0.650 0.048 0.602 -0.207 -0.150 -1.142 RESID 426 (R): -1.711 0.226 -0.307 0.298 -0.377 0.106 RESID 427 (A): 2.918 -0.616 -0.118 1.163 -0.193 -0.215 RESID 428 (A): -1.627 0.066 -0.656 -0.131 -0.331 -0.693 RESID 429 (E): -0.222 -0.169 1.137 0.071 0.357 0.458 RESID 430 (N): -2.156 0.243 1.189 -0.404 0.579 -0.081 RESID 431 (A): 3.809 -0.011 -1.566 0.692 0.931 -0.081 RESID 432 (L): -5.422 -0.063 -0.481 -0.614 0.169 0.135 RESID 433 (R): 1.027 0.056 -0.088 1.121 1.553 -1.043 RESID 434 (D): -0.684 -0.092 -0.497 -0.989 -2.259 -0.212 RESID 435 (K): -4.377 -0.120 0.468 -0.408 -0.357 -0.758 RESID 436 (K): -0.886 0.157 0.569 -0.313 0.629 -0.329 RESID 437 (M): 5.928 0.131 0.118 -0.501 -0.264 -0.107 RESID 438 (L): -3.338 0.015 0.566 -1.143 0.770 0.560 RESID 439 (D): 0.262 -0.085 -0.789 0.045 0.667 -0.422 RESID 440 (F): -1.769 -0.163 1.456 0.546 -0.574 -0.098 RESID 441 (Y): -1.967 -0.368 -0.079 2.343 0.491 -0.719 RESID 442 (A): 3.494 0.174 1.819 0.262 0.027 -0.166 RESID 443 (K): 0.525 0.093 -0.115 -0.143 0.488 0.074 RESID 444 (Q): 0.629 -0.009 0.331 -0.047 0.174 -0.388 RESID 445 (R): -0.364 0.139 -0.975 1.125 0.722 -0.034 RESID 446 (A): -0.798 -0.030 -2.697 -0.469 -0.332 -0.231 RESID 447 (A): -0.485 -0.188 0.366 0.972 0.357 -0.230 RESID 448 (I): -0.658 0.005 ----- 0.026 -0.658 0.057 RESID 449 (P): ----- ----- -0.062 -1.647 -0.429 ----- RESID 450 (R): 7.281 0.088 1.905 0.219 0.509 0.690 RESID 451 (S): 0.327 0.171 -0.195 -0.267 0.528 0.396 RESID 452 (E): -2.123 0.294 -1.553 -1.350 0.472 -0.401 DATA CS_STAT_INFO N RMS: 3.215 ppm Count: 83 Average Difference: 0.145 +/- 3.231 ppm DATA CS_STAT_INFO HA RMS: 0.345 ppm Count: 89 Average Difference: 0.042 +/- 0.344 ppm DATA CS_STAT_INFO C RMS: 0.979 ppm Count: 84 Average Difference: -0.049 +/- 0.984 ppm DATA CS_STAT_INFO CA RMS: 1.032 ppm Count: 88 Average Difference: -0.275 +/- 1.000 ppm DATA CS_STAT_INFO CB RMS: 0.996 ppm Count: 81 Average Difference: 0.073 +/- 1.000 ppm DATA CS_STAT_INFO HN RMS: 0.450 ppm Count: 83 Average Difference: 0.048 +/- 0.451 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 365 (S): C 174.340 174.340 174.473 -0.133 RESID 365 (S): CA 58.460 58.460 60.236 -1.776 RESID 365 (S): CB 63.780 63.780 63.459 0.321 RESID 366 (L): N 124.110 124.110 123.438 0.672 RESID 366 (L): HA 4.430 4.430 4.352 0.078 RESID 366 (L): C 176.490 176.490 176.477 0.013 RESID 366 (L): CA 55.810 55.810 55.329 0.481 RESID 366 (L): CB 43.060 43.060 42.388 0.672 RESID 366 (L): H 8.320 8.320 7.592 0.728 RESID 367 (D): N 122.580 122.580 121.471 1.109 RESID 367 (D): HA 4.710 4.710 4.835 -0.125 RESID 367 (D): C 176.160 176.160 176.683 -0.523 RESID 367 (D): CA 53.960 53.960 53.161 0.799 RESID 367 (D): CB 40.420 40.420 42.922 -2.502 RESID 367 (D): H 8.440 8.440 8.295 0.145 RESID 368 (M): N 121.430 121.430 117.803 3.627 RESID 368 (M): HA 4.420 4.420 4.490 -0.070 RESID 368 (M): C 176.420 176.420 176.442 -0.022 RESID 368 (M): CA 55.440 55.440 56.737 -1.297 RESID 368 (M): CB 31.950 31.950 33.420 -1.470 RESID 368 (M): H 8.260 8.260 8.162 0.098 RESID 369 (N): N 118.940 118.940 117.728 1.212 RESID 369 (N): HA 4.710 4.710 4.932 -0.222 RESID 369 (N): C 176.220 176.220 174.373 1.847 RESID 369 (N): CA 52.850 52.850 52.006 0.844 RESID 369 (N): CB 39.300 39.300 39.260 0.040 RESID 369 (N): H 8.250 8.250 8.352 -0.102 RESID 370 (A): N 122.770 122.770 127.031 -4.261 RESID 370 (A): HA 3.970 3.970 4.151 -0.181 RESID 370 (A): C 179.140 179.140 178.334 0.806 RESID 370 (A): CA 56.390 56.390 54.783 1.607 RESID 370 (A): CB 20.180 20.180 19.276 0.904 RESID 370 (A): H 8.310 8.310 8.534 -0.224 RESID 371 (K): N 114.270 114.270 119.818 -5.548 RESID 371 (K): HA 3.870 3.870 4.241 -0.371 RESID 371 (K): C 180.460 180.460 178.593 1.867 RESID 371 (K): CA 60.260 60.260 58.709 1.551 RESID 371 (K): CB 32.080 32.080 31.575 0.505 RESID 371 (K): H 7.920 7.920 8.429 -0.509 RESID 372 (R): N 121.090 121.090 120.515 0.575 RESID 372 (R): HA 4.090 4.090 4.305 -0.215 RESID 372 (R): C 179.210 179.210 178.217 0.993 RESID 372 (R): CA 59.110 59.110 58.707 0.403 RESID 372 (R): CB 29.810 29.810 29.703 0.107 RESID 372 (R): H 7.630 7.630 8.209 -0.579 RESID 373 (Q): N 121.420 121.420 120.263 1.157 RESID 373 (Q): HA 4.070 4.070 4.070 -0.000 RESID 373 (Q): C 178.770 178.770 178.563 0.207 RESID 373 (Q): CA 58.850 58.850 59.122 -0.272 RESID 373 (Q): CB 28.470 28.470 28.541 -0.071 RESID 373 (Q): H 8.500 8.500 7.945 0.555 RESID 374 (L): N 119.830 119.830 120.698 -0.868 RESID 374 (L): HA 4.030 4.030 4.101 -0.071 RESID 374 (L): C 178.010 178.010 178.451 -0.441 RESID 374 (L): CA 58.720 58.720 58.101 0.619 RESID 374 (L): CB 42.000 42.000 41.437 0.563 RESID 374 (L): H 8.380 8.380 8.914 -0.534 RESID 375 (Y): N 118.100 118.100 119.672 -1.572 RESID 375 (Y): HA 3.550 3.550 4.046 -0.496 RESID 375 (Y): C 178.640 178.640 178.574 0.066 RESID 375 (Y): CA 62.430 62.430 60.389 2.041 RESID 375 (Y): CB 38.090 38.090 37.783 0.307 RESID 375 (Y): H 7.860 7.860 7.907 -0.047 RESID 376 (S): N 114.880 114.880 114.452 0.428 RESID 376 (S): HA 4.240 4.240 3.973 0.267 RESID 376 (S): C 175.730 175.730 176.158 -0.428 RESID 376 (S): CA 61.560 61.560 61.093 0.467 RESID 376 (S): CB 62.850 62.850 63.241 -0.391 RESID 376 (S): H 8.450 8.450 7.924 0.526 RESID 377 (L): N 120.780 120.780 120.957 -0.177 RESID 377 (L): HA 4.310 4.310 3.999 0.311 RESID 377 (L): C 178.480 178.480 178.533 -0.053 RESID 377 (L): CA 57.290 57.290 57.951 -0.661 RESID 377 (L): CB 41.650 41.650 42.439 -0.789 RESID 377 (L): H 7.540 7.540 7.805 -0.265 RESID 378 (I): N 106.340 106.340 113.240 -6.900 RESID 378 (I): HA 4.550 4.550 4.188 0.362 RESID 378 (I): C 174.800 174.800 176.704 -1.904 RESID 378 (I): CA 60.650 60.650 61.850 -1.200 RESID 378 (I): CB 41.060 41.060 39.346 1.714 RESID 378 (I): H 7.430 7.430 7.957 -0.527 RESID 379 (G): N 108.400 108.400 108.322 0.078 RESID 379 (G): C 173.710 173.710 172.801 0.909 RESID 379 (G): CA 45.810 45.810 46.050 -0.240 RESID 379 (G): H 8.210 8.210 7.510 0.700 RESID 380 (Y): N 115.480 115.480 120.675 -5.195 RESID 380 (Y): HA 4.650 4.650 4.373 0.277 RESID 380 (Y): CA 56.490 56.490 57.428 -0.938 RESID 380 (Y): CB 38.090 38.090 40.474 -2.384 RESID 380 (Y): H 6.680 6.680 7.863 -1.183 RESID 381 (A): C 180.600 180.600 178.083 2.517 RESID 381 (A): CA 57.100 57.100 54.065 3.035 RESID 381 (A): CB 18.230 18.230 19.296 -1.066 RESID 382 (S): N 110.810 110.810 113.639 -2.829 RESID 382 (S): C 174.270 174.270 175.974 -1.704 RESID 382 (S): CA 60.100 60.100 59.488 0.612 RESID 382 (S): CB 62.480 62.480 63.214 -0.734 RESID 382 (S): H 8.660 8.660 7.846 0.814 RESID 383 (L): N 124.270 124.270 122.905 1.365 RESID 383 (L): HA 3.780 3.780 4.309 -0.529 RESID 383 (L): C 176.420 176.420 176.974 -0.554 RESID 383 (L): CA 55.810 55.810 55.778 0.032 RESID 383 (L): CB 41.350 41.350 42.093 -0.743 RESID 383 (L): H 6.850 6.850 8.097 -1.247 RESID 384 (R): N 113.910 113.910 117.620 -3.710 RESID 384 (R): HA 3.800 3.800 4.053 -0.253 RESID 384 (R): C 174.870 174.870 174.692 0.178 RESID 384 (R): CA 56.520 56.520 56.819 -0.299 RESID 384 (R): CB 27.490 27.490 27.953 -0.463 RESID 384 (R): H 7.520 7.520 8.231 -0.711 RESID 385 (L): N 124.270 124.270 115.470 8.800 RESID 385 (L): HA 4.730 4.730 4.729 0.001 RESID 385 (L): C 177.320 177.320 176.671 0.649 RESID 385 (L): CA 55.810 55.810 53.879 1.931 RESID 385 (L): CB 42.830 42.830 42.423 0.407 RESID 385 (L): H 8.450 8.450 7.822 0.628 RESID 386 (H): N 125.850 125.850 120.387 5.463 RESID 386 (H): HA 4.860 4.860 4.421 0.439 RESID 386 (H): C 170.390 170.390 172.536 -2.146 RESID 386 (H): CA 55.440 55.440 54.669 0.771 RESID 386 (H): CB 30.370 30.370 33.810 -3.441 RESID 386 (H): H 9.500 9.500 8.435 1.065 RESID 387 (Y): N 118.860 118.860 119.296 -0.436 RESID 387 (Y): HA 5.080 5.080 4.350 0.730 RESID 387 (Y): C 176.120 176.120 174.370 1.750 RESID 387 (Y): CA 57.240 57.240 56.274 0.966 RESID 387 (Y): CB 39.280 39.280 39.433 -0.153 RESID 387 (Y): H 8.590 8.590 7.563 1.027 RESID 388 (V): N 124.730 124.730 124.281 0.449 RESID 388 (V): HA 4.320 4.320 4.587 -0.267 RESID 388 (V): C 175.100 175.100 174.569 0.531 RESID 388 (V): CA 61.030 61.030 59.227 1.803 RESID 388 (V): CB 35.730 35.730 34.797 0.933 RESID 388 (V): H 9.240 9.240 8.282 0.958 RESID 389 (T): N 126.440 126.440 125.286 1.154 RESID 389 (T): HA 4.320 4.320 4.919 -0.599 RESID 389 (T): C 174.200 174.200 174.581 -0.381 RESID 389 (T): CA 62.910 62.910 61.669 1.241 RESID 389 (T): CB 67.860 67.860 69.117 -1.257 RESID 389 (T): H 9.170 9.170 8.567 0.603 RESID 390 (V): N 127.280 127.280 125.428 1.852 RESID 390 (V): HA 4.150 4.150 4.117 0.033 RESID 390 (V): C 175.790 175.790 175.647 0.143 RESID 390 (V): CA 62.600 62.600 63.684 -1.085 RESID 390 (V): CB 32.330 32.330 32.533 -0.203 RESID 390 (V): H 8.640 8.640 8.562 0.078 RESID 391 (K): N 121.760 121.760 119.193 2.567 RESID 391 (K): HA 4.540 4.540 4.674 -0.134 RESID 391 (K): C 174.530 174.530 174.384 0.146 RESID 391 (K): CA 56.500 56.500 55.481 1.019 RESID 391 (K): CB 35.730 35.730 36.075 -0.345 RESID 391 (K): H 7.790 7.790 7.483 0.307 RESID 392 (K): N 127.760 127.760 119.259 8.501 RESID 392 (K): HA 4.540 4.540 4.690 -0.150 RESID 392 (K): CA 54.330 54.330 53.096 1.234 RESID 392 (K): CB 32.270 32.270 32.503 -0.233 RESID 392 (K): H 8.670 8.670 8.282 0.388 RESID 393 (P): C 176.520 176.520 175.984 0.536 RESID 393 (P): CA 63.300 63.300 63.326 -0.026 RESID 393 (P): CB 32.440 32.440 31.625 0.815 RESID 394 (T): N 113.260 113.260 116.179 -2.919 RESID 394 (T): HA 4.660 4.660 4.369 0.291 RESID 394 (T): C 175.030 175.030 174.249 0.781 RESID 394 (T): CA 59.520 59.520 60.047 -0.527 RESID 394 (T): CB 72.590 72.590 71.697 0.893 RESID 394 (T): H 8.280 8.280 8.252 0.028 RESID 395 (A): N 121.360 121.360 124.637 -3.277 RESID 395 (A): HA 4.700 4.700 4.164 0.536 RESID 395 (A): C 179.470 179.470 178.875 0.595 RESID 395 (A): CA 54.780 54.780 54.486 0.294 RESID 395 (A): CB 18.550 18.550 18.507 0.043 RESID 395 (A): H 8.580 8.580 8.660 -0.080 RESID 396 (V): N 109.710 109.710 113.400 -3.690 RESID 396 (V): HA 4.080 4.080 3.908 0.172 RESID 396 (V): C 177.520 177.520 175.999 1.521 RESID 396 (V): CA 62.400 62.400 64.138 -1.738 RESID 396 (V): CB 32.450 32.450 32.116 0.334 RESID 396 (V): H 7.310 7.310 7.571 -0.261 RESID 397 (D): N 119.200 119.200 118.736 0.464 RESID 397 (D): HA 5.000 5.000 5.051 -0.051 RESID 397 (D): CA 52.100 52.100 52.318 -0.218 RESID 397 (D): CB 41.540 41.540 44.261 -2.721 RESID 397 (D): H 7.260 7.260 7.698 -0.438 RESID 398 (P): C 175.030 175.030 175.424 -0.394 RESID 398 (P): CA 63.300 63.300 62.593 0.707 RESID 398 (P): CB 31.360 31.360 30.381 0.979 RESID 399 (N): N 118.240 118.240 117.897 0.343 RESID 399 (N): HA 4.650 4.650 4.854 -0.204 RESID 399 (N): C 174.140 174.140 174.168 -0.028 RESID 399 (N): CA 54.110 54.110 52.198 1.912 RESID 399 (N): CB 40.760 40.760 40.884 -0.124 RESID 399 (N): H 7.990 7.990 7.860 0.130 RESID 400 (S): N 115.380 115.380 114.933 0.447 RESID 400 (S): HA 4.700 4.700 4.877 -0.177 RESID 400 (S): C 172.780 172.780 172.316 0.464 RESID 400 (S): CA 56.480 56.480 56.802 -0.322 RESID 400 (S): CB 65.720 65.720 65.067 0.653 RESID 400 (S): H 8.710 8.710 8.619 0.091 RESID 401 (I): N 120.820 120.820 124.118 -3.298 RESID 401 (I): HA 5.110 5.110 4.521 0.589 RESID 401 (I): C 175.590 175.590 174.661 0.929 RESID 401 (I): CA 60.770 60.770 60.343 0.427 RESID 401 (I): CB 40.680 40.680 41.768 -1.088 RESID 401 (I): H 8.220 8.220 8.871 -0.651 RESID 402 (V): N 128.350 128.350 123.758 4.592 RESID 402 (V): HA 4.980 4.980 5.244 -0.264 RESID 402 (V): C 174.340 174.340 174.254 0.086 RESID 402 (V): CA 59.960 59.960 60.631 -0.671 RESID 402 (V): CB 36.210 36.210 36.517 -0.307 RESID 402 (V): H 9.060 9.060 8.937 0.123 RESID 403 (E): N 123.280 123.280 124.726 -1.446 RESID 403 (E): HA 4.980 4.980 5.035 -0.055 RESID 403 (E): C 174.830 174.830 175.638 -0.808 RESID 403 (E): CA 53.820 53.820 54.358 -0.538 RESID 403 (E): CB 33.200 33.200 31.634 1.566 RESID 403 (E): H 9.110 9.110 8.798 0.312 RESID 404 (C): N 123.780 123.780 125.920 -2.140 RESID 404 (C): HA 4.080 4.080 4.789 -0.709 RESID 404 (C): C 173.370 173.370 174.996 -1.626 RESID 404 (C): CA 57.970 57.970 59.059 -1.089 RESID 404 (C): CB 26.890 26.890 25.966 0.924 RESID 404 (C): H 8.900 8.900 8.776 0.124 RESID 405 (R): N 128.100 128.100 125.176 2.924 RESID 405 (R): HA 5.400 5.400 5.079 0.321 RESID 405 (R): C 174.830 174.830 175.459 -0.629 RESID 405 (R): CA 54.360 54.360 54.312 0.048 RESID 405 (R): CB 35.440 35.440 31.762 3.678 RESID 405 (R): H 8.840 8.840 8.742 0.098 RESID 406 (V): N 109.230 109.230 111.780 -2.550 RESID 406 (V): HA 4.770 4.770 4.735 0.035 RESID 406 (V): C 179.040 179.040 176.851 2.189 RESID 406 (V): CA 59.890 59.890 59.968 -0.078 RESID 406 (V): CB 33.380 33.380 35.162 -1.782 RESID 406 (V): H 7.680 7.680 7.847 -0.167 RESID 407 (G): N 108.330 108.330 110.545 -2.215 RESID 407 (G): C 174.570 174.570 174.966 -0.396 RESID 407 (G): CA 48.020 48.020 47.403 0.617 RESID 407 (G): H 8.440 8.440 8.752 -0.312 RESID 408 (D): N 118.580 118.580 120.389 -1.809 RESID 408 (D): HA 4.570 4.570 4.597 -0.027 RESID 408 (D): C 176.990 176.990 177.601 -0.611 RESID 408 (D): CA 54.140 54.140 54.623 -0.483 RESID 408 (D): CB 39.680 39.680 41.103 -1.423 RESID 408 (D): H 7.920 7.920 8.103 -0.183 RESID 409 (G): N 108.240 108.240 108.461 -0.221 RESID 409 (G): C 174.070 174.070 174.303 -0.233 RESID 409 (G): CA 44.930 44.930 45.780 -0.850 RESID 409 (G): H 8.370 8.370 8.628 -0.258 RESID 410 (T): N 119.570 119.570 115.509 4.061 RESID 410 (T): HA 3.990 3.990 4.438 -0.448 RESID 410 (T): C 173.110 173.110 173.494 -0.384 RESID 410 (T): CA 65.630 65.630 60.864 4.766 RESID 410 (T): CB 68.420 68.420 70.995 -2.575 RESID 410 (T): H 8.090 8.090 7.447 0.643 RESID 411 (V): N 127.040 127.040 123.727 3.313 RESID 411 (V): HA 4.020 4.020 4.069 -0.049 RESID 411 (V): C 176.390 176.390 176.284 0.106 RESID 411 (V): CA 62.690 62.690 62.853 -0.163 RESID 411 (V): CB 32.230 32.230 31.889 0.341 RESID 411 (V): H 8.460 8.460 8.396 0.064 RESID 412 (L): N 128.380 128.380 125.547 2.833 RESID 412 (L): HA 4.350 4.350 4.657 -0.307 RESID 412 (L): C 177.350 177.350 176.812 0.538 RESID 412 (L): CA 55.620 55.620 55.900 -0.280 RESID 412 (L): CB 43.140 43.140 42.305 0.835 RESID 412 (L): H 9.260 9.260 8.477 0.783 RESID 413 (G): N 102.380 102.380 103.133 -0.753 RESID 413 (G): C 170.790 170.790 172.769 -1.979 RESID 413 (G): CA 45.240 45.240 44.276 0.964 RESID 413 (G): H 7.250 7.250 7.879 -0.629 RESID 414 (T): N 118.690 118.690 114.647 4.043 RESID 414 (T): HA 5.080 5.080 4.987 0.093 RESID 414 (T): C 173.080 173.080 173.838 -0.758 RESID 414 (T): CA 62.770 62.770 62.155 0.615 RESID 414 (T): CB 70.650 70.650 72.393 -1.743 RESID 414 (T): H 8.610 8.610 7.745 0.865 RESID 415 (G): N 115.550 115.550 111.919 3.631 RESID 415 (G): C 170.690 170.690 171.345 -0.655 RESID 415 (G): CA 44.020 44.020 45.232 -1.212 RESID 415 (G): H 9.510 9.510 9.118 0.392 RESID 416 (V): N 119.950 119.950 120.759 -0.809 RESID 416 (V): HA 5.310 5.310 4.888 0.422 RESID 416 (V): C 176.260 176.260 175.646 0.614 RESID 416 (V): CA 59.760 59.760 60.606 -0.846 RESID 416 (V): CB 34.900 34.900 35.205 -0.305 RESID 416 (V): H 8.000 8.000 8.274 -0.274 RESID 417 (G): N 109.190 109.190 112.713 -3.523 RESID 417 (G): C 172.910 172.910 173.411 -0.501 RESID 417 (G): CA 45.540 45.540 44.925 0.615 RESID 417 (G): H 8.340 8.340 8.433 -0.093 RESID 418 (R): N 118.580 118.580 119.432 -0.852 RESID 418 (R): HA 4.370 4.370 3.907 0.463 RESID 418 (R): C 175.000 175.000 175.350 -0.350 RESID 418 (R): CA 57.990 57.990 58.303 -0.313 RESID 418 (R): CB 30.010 30.010 30.526 -0.516 RESID 418 (R): H 8.800 8.800 8.586 0.214 RESID 419 (N): N 110.790 110.790 114.977 -4.187 RESID 419 (N): HA 4.660 4.660 4.819 -0.159 RESID 419 (N): C 174.770 174.770 175.129 -0.359 RESID 419 (N): CA 51.780 51.780 51.467 0.313 RESID 419 (N): CB 40.890 40.890 41.187 -0.297 RESID 419 (N): H 7.320 7.320 7.686 -0.366 RESID 420 (I): N 118.080 118.080 121.104 -3.024 RESID 420 (I): HA 3.680 3.680 3.816 -0.136 RESID 420 (I): C 178.110 178.110 177.558 0.552 RESID 420 (I): CA 64.520 64.520 64.393 0.127 RESID 420 (I): CB 38.370 38.370 37.824 0.546 RESID 420 (I): H 8.400 8.400 8.607 -0.207 RESID 421 (K): N 124.600 124.600 122.003 2.597 RESID 421 (K): HA 3.960 3.960 4.221 -0.261 RESID 421 (K): C 179.240 179.240 178.069 1.171 RESID 421 (K): CA 59.780 59.780 59.220 0.560 RESID 421 (K): CB 31.530 31.530 31.533 -0.003 RESID 421 (K): H 8.090 8.090 8.046 0.044 RESID 422 (I): N 119.330 119.330 119.491 -0.161 RESID 422 (I): HA 3.730 3.730 3.728 0.002 RESID 422 (I): C 175.560 175.560 178.085 -2.525 RESID 422 (I): CA 63.350 63.350 63.094 0.256 RESID 422 (I): CB 38.010 38.010 36.442 1.568 RESID 422 (I): H 8.470 8.470 8.055 0.415 RESID 423 (A): N 121.950 121.950 122.460 -0.510 RESID 423 (A): HA 3.600 3.600 4.103 -0.503 RESID 423 (A): C 179.340 179.340 179.529 -0.189 RESID 423 (A): CA 55.940 55.940 55.583 0.357 RESID 423 (A): CB 18.210 18.210 18.259 -0.049 RESID 423 (A): H 8.030 8.030 8.320 -0.290 RESID 424 (G): N 104.130 104.130 107.909 -3.779 RESID 424 (G): C 175.060 175.060 176.162 -1.102 RESID 424 (G): CA 47.320 47.320 46.988 0.332 RESID 424 (G): H 8.000 8.000 7.700 0.300 RESID 425 (I): N 122.450 122.450 123.100 -0.650 RESID 425 (I): HA 3.520 3.520 3.523 -0.003 RESID 425 (I): C 178.340 178.340 177.772 0.568 RESID 425 (I): CA 65.450 65.450 65.750 -0.300 RESID 425 (I): CB 37.460 37.460 37.625 -0.165 RESID 425 (I): H 7.600 7.600 8.753 -1.153 RESID 426 (R): N 118.170 118.170 120.145 -1.975 RESID 426 (R): HA 4.100 4.100 3.910 0.190 RESID 426 (R): C 178.540 178.540 178.935 -0.395 RESID 426 (R): CA 59.480 59.480 59.371 0.109 RESID 426 (R): CB 29.490 29.490 30.077 -0.587 RESID 426 (R): H 8.300 8.300 8.223 0.077 RESID 427 (A): N 124.330 124.330 121.406 2.924 RESID 427 (A): HA 3.720 3.720 4.377 -0.657 RESID 427 (A): C 179.140 179.140 179.311 -0.171 RESID 427 (A): CA 55.920 55.920 54.798 1.122 RESID 427 (A): CB 18.220 18.220 18.438 -0.218 RESID 427 (A): H 8.240 8.240 8.457 -0.217 RESID 428 (A): N 120.240 120.240 121.854 -1.614 RESID 428 (A): HA 4.130 4.130 4.001 0.129 RESID 428 (A): C 179.370 179.370 179.942 -0.572 RESID 428 (A): CA 55.020 55.020 55.317 -0.297 RESID 428 (A): CB 17.630 17.630 18.034 -0.404 RESID 428 (A): H 7.720 7.720 8.498 -0.778 RESID 429 (E): N 117.580 117.580 117.937 -0.357 RESID 429 (E): HA 3.800 3.800 3.949 -0.149 RESID 429 (E): C 179.570 179.570 178.389 1.181 RESID 429 (E): CA 59.790 59.790 59.905 -0.115 RESID 429 (E): CB 29.950 29.950 29.647 0.303 RESID 429 (E): H 8.730 8.730 8.346 0.384 RESID 430 (N): N 117.240 117.240 119.395 -2.155 RESID 430 (N): HA 4.530 4.530 4.354 0.176 RESID 430 (N): C 178.710 178.710 177.267 1.443 RESID 430 (N): CA 56.220 56.220 56.601 -0.381 RESID 430 (N): CB 38.690 38.690 38.257 0.433 RESID 430 (N): H 8.260 8.260 8.273 -0.013 RESID 431 (A): N 126.170 126.170 122.412 3.758 RESID 431 (A): HA 4.200 4.200 4.222 -0.022 RESID 431 (A): C 178.970 178.970 180.626 -1.656 RESID 431 (A): CA 55.360 55.360 54.596 0.764 RESID 431 (A): CB 19.410 19.410 18.660 0.750 RESID 431 (A): H 8.160 8.160 8.256 -0.096 RESID 432 (L): N 114.310 114.310 120.141 -5.831 RESID 432 (L): HA 3.960 3.960 3.963 -0.003 RESID 432 (L): C 177.480 177.480 178.449 -0.969 RESID 432 (L): CA 56.770 56.770 57.883 -1.113 RESID 432 (L): CB 42.260 42.260 42.082 0.178 RESID 432 (L): H 7.980 7.980 8.127 -0.147 RESID 433 (R): N 115.000 115.000 115.169 -0.169 RESID 433 (R): HA 4.190 4.190 4.107 0.083 RESID 433 (R): C 176.650 176.650 176.454 0.196 RESID 433 (R): CA 56.970 56.970 57.889 -0.919 RESID 433 (R): CB 30.880 30.880 30.234 0.646 RESID 433 (R): H 7.250 7.250 8.321 -1.071 RESID 434 (D): N 120.660 120.660 120.389 0.271 RESID 434 (D): HA 4.790 4.790 4.859 -0.069 RESID 434 (D): C 175.060 175.060 175.464 -0.404 RESID 434 (D): CA 52.350 52.350 54.058 -1.708 RESID 434 (D): CB 39.590 39.590 41.844 -2.254 RESID 434 (D): H 7.700 7.700 8.007 -0.307 RESID 435 (K): N 122.980 122.980 127.733 -4.753 RESID 435 (K): HA 3.890 3.890 3.960 -0.070 RESID 435 (K): C 178.510 178.510 178.013 0.497 RESID 435 (K): CA 59.480 59.480 60.324 -0.844 RESID 435 (K): CB 32.430 32.430 32.702 -0.272 RESID 435 (K): H 7.840 7.840 8.559 -0.719 RESID 436 (K): N 118.400 118.400 119.169 -0.769 RESID 436 (K): HA 4.140 4.140 3.949 0.191 RESID 436 (K): C 179.540 179.540 179.251 0.289 RESID 436 (K): CA 59.230 59.230 59.646 -0.416 RESID 436 (K): CB 32.180 32.180 31.442 0.738 RESID 436 (K): H 8.180 8.180 8.538 -0.358 RESID 437 (M): N 121.870 121.870 116.197 5.673 RESID 437 (M): HA 4.280 4.280 4.090 0.190 RESID 437 (M): C 178.410 178.410 178.302 0.108 RESID 437 (M): CA 58.080 58.080 58.585 -0.505 RESID 437 (M): CB 31.590 31.590 31.964 -0.374 RESID 437 (M): H 7.560 7.560 7.638 -0.079 RESID 438 (L): N 119.120 119.120 122.210 -3.090 RESID 438 (L): HA 4.060 4.060 4.002 0.058 RESID 438 (L): C 179.670 179.670 178.715 0.955 RESID 438 (L): CA 58.220 58.220 59.965 -1.745 RESID 438 (L): CB 41.910 41.910 41.428 0.482 RESID 438 (L): H 8.230 8.230 7.787 0.443 RESID 439 (D): N 118.070 118.070 117.841 0.229 RESID 439 (D): HA 4.360 4.360 4.398 -0.038 RESID 439 (D): C 178.110 178.110 178.831 -0.721 RESID 439 (D): CA 57.430 57.430 57.546 -0.116 RESID 439 (D): CB 41.390 41.390 41.007 0.383 RESID 439 (D): H 8.170 8.170 8.524 -0.354 RESID 440 (F): N 119.700 119.700 121.819 -2.119 RESID 440 (F): HA 4.060 4.060 4.117 -0.057 RESID 440 (F): C 178.610 178.610 177.280 1.330 RESID 440 (F): CA 61.840 61.840 61.671 0.169 RESID 440 (F): CB 38.680 38.680 39.080 -0.400 RESID 440 (F): H 7.710 7.710 7.824 -0.114 RESID 441 (Y): N 117.670 117.670 118.836 -1.166 RESID 441 (Y): HA 4.080 4.080 4.192 -0.112 RESID 441 (Y): C 178.510 178.510 178.340 0.170 RESID 441 (Y): CA 63.310 63.310 61.489 1.821 RESID 441 (Y): CB 38.200 38.200 37.505 0.695 RESID 441 (Y): H 8.290 8.290 8.800 -0.510 RESID 442 (A): N 124.830 124.830 121.363 3.467 RESID 442 (A): HA 4.180 4.180 4.063 0.117 RESID 442 (A): C 181.130 181.130 179.506 1.624 RESID 442 (A): CA 55.930 55.930 55.623 0.307 RESID 442 (A): CB 18.220 18.220 18.141 0.079 RESID 442 (A): H 9.030 9.030 8.983 0.047 RESID 443 (K): N 119.030 119.030 117.875 1.155 RESID 443 (K): HA 3.960 3.960 3.876 0.084 RESID 443 (K): C 179.040 179.040 178.349 0.691 RESID 443 (K): CA 59.040 59.040 58.960 0.080 RESID 443 (K): CB 32.370 32.370 31.696 0.674 RESID 443 (K): H 7.830 7.830 7.745 0.085 RESID 444 (Q): N 119.520 119.520 117.291 2.229 RESID 444 (Q): HA 3.970 3.970 3.930 0.040 RESID 444 (Q): C 178.210 178.210 178.474 -0.264 RESID 444 (Q): CA 58.470 58.470 58.286 0.184 RESID 444 (Q): CB 28.910 28.910 28.961 -0.051 RESID 444 (Q): H 7.520 7.520 7.679 -0.159 RESID 445 (R): N 119.400 119.400 121.864 -2.464 RESID 445 (R): HA 3.990 3.990 3.794 0.196 RESID 445 (R): C 177.580 177.580 178.114 -0.534 RESID 445 (R): CA 59.490 59.490 58.261 1.229 RESID 445 (R): CB 29.770 29.770 28.981 0.789 RESID 445 (R): H 8.090 8.090 8.315 -0.225 RESID 446 (A): N 119.780 119.780 118.427 1.353 RESID 446 (A): HA 4.100 4.100 4.096 0.004 RESID 446 (A): C 175.460 175.460 177.587 -2.127 RESID 446 (A): CA 53.520 53.520 52.967 0.554 RESID 446 (A): CB 18.500 18.500 18.583 -0.083 RESID 446 (A): H 7.510 7.510 7.884 -0.374 RESID 447 (A): N 119.620 119.620 121.313 -1.693 RESID 447 (A): HA 4.230 4.230 4.332 -0.102 RESID 447 (A): C 177.420 177.420 177.963 -0.543 RESID 447 (A): CA 52.270 52.270 52.344 -0.074 RESID 447 (A): CB 19.090 19.090 19.844 -0.754 RESID 447 (A): H 7.310 7.310 7.666 -0.356 RESID 448 (I): N 121.060 121.060 120.712 0.348 RESID 448 (I): HA 4.240 4.240 3.875 0.365 RESID 448 (I): CA 58.960 58.960 61.556 -2.596 RESID 448 (I): CB 38.010 38.010 37.816 0.194 RESID 448 (I): H 7.300 7.300 7.496 -0.196 RESID 449 (P): C 176.990 176.990 177.600 -0.610 RESID 449 (P): CA 63.100 63.100 64.293 -1.193 RESID 449 (P): CB 31.940 31.940 32.136 -0.196 RESID 450 (R): N 121.790 121.790 118.783 3.007 RESID 450 (R): HA 4.360 4.360 4.479 -0.119 RESID 450 (R): C 176.560 176.560 176.984 -0.424 RESID 450 (R): CA 56.220 56.220 55.083 1.137 RESID 450 (R): CB 30.860 30.860 29.106 1.754 RESID 450 (R): H 8.400 8.400 8.117 0.283 RESID 451 (S): N 116.620 116.620 115.145 1.475 RESID 451 (S): HA 4.570 4.570 4.157 0.413 RESID 451 (S): C 174.470 174.470 175.333 -0.863 RESID 451 (S): CA 58.490 58.490 59.973 -1.483 RESID 451 (S): CB 63.810 63.810 63.569 0.241 RESID 451 (S): H 8.330 8.330 8.023 0.307 RESID 452 (E): N 123.060 123.060 119.938 3.122 RESID 452 (E): HA 4.400 4.400 3.917 0.483 RESID 452 (E): C 175.560 175.560 176.819 -1.259 RESID 452 (E): CA 56.590 56.590 58.348 -1.758 RESID 452 (E): CB 30.340 30.340 28.415 1.925 RESID 452 (E): H 8.390 8.390 8.591 -0.201 N HA C CA CB H RESID 366 (L): 0.672 0.078 0.013 0.481 0.672 0.728 RESID 367 (D): 1.109 -0.125 -0.523 0.799 -2.502 0.145 RESID 368 (M): 3.627 -0.070 -0.022 -1.297 -1.470 0.098 RESID 369 (N): 1.212 -0.222 1.847 0.844 0.040 -0.102 RESID 370 (A): -4.261 -0.181 0.806 1.607 0.904 -0.224 RESID 371 (K): -5.548 -0.371 1.867 1.551 0.505 -0.509 RESID 372 (R): 0.575 -0.215 0.993 0.403 0.107 -0.579 RESID 373 (Q): 1.157 -0.000 0.207 -0.272 -0.071 0.555 RESID 374 (L): -0.868 -0.071 -0.441 0.619 0.563 -0.534 RESID 375 (Y): -1.572 -0.496 0.066 2.041 0.307 -0.047 RESID 376 (S): 0.428 0.267 -0.428 0.467 -0.391 0.526 RESID 377 (L): -0.177 0.311 -0.053 -0.661 -0.789 -0.265 RESID 378 (I): -6.900 0.362 -1.904 -1.200 1.714 -0.527 RESID 379 (G): 0.078 ----- 0.909 -0.240 ----- 0.700 RESID 380 (Y): -5.195 0.277 ----- -0.938 -2.384 -1.183 RESID 381 (A): ----- ----- 2.517 3.035 -1.066 ----- RESID 382 (S): -2.829 ----- -1.704 0.612 -0.734 0.814 RESID 383 (L): 1.365 -0.529 -0.554 0.032 -0.743 -1.247 RESID 384 (R): -3.710 -0.253 0.178 -0.299 -0.463 -0.711 RESID 385 (L): 8.800 0.001 0.649 1.931 0.407 0.628 RESID 386 (H): 5.463 0.439 -2.146 0.771 -3.441 1.065 RESID 387 (Y): -0.436 0.730 1.750 0.966 -0.153 1.027 RESID 388 (V): 0.449 -0.267 0.531 1.803 0.933 0.958 RESID 389 (T): 1.154 -0.599 -0.381 1.241 -1.257 0.603 RESID 390 (V): 1.852 0.033 0.143 -1.085 -0.203 0.078 RESID 391 (K): 2.567 -0.134 0.146 1.019 -0.345 0.307 RESID 392 (K): 8.501 -0.150 ----- 1.234 -0.233 0.388 RESID 393 (P): ----- ----- 0.536 -0.026 0.815 ----- RESID 394 (T): -2.919 0.291 0.781 -0.527 0.893 0.028 RESID 395 (A): -3.277 0.536 0.595 0.294 0.043 -0.080 RESID 396 (V): -3.690 0.172 1.521 -1.738 0.334 -0.261 RESID 397 (D): 0.464 -0.051 ----- -0.218 -2.721 -0.438 RESID 398 (P): ----- ----- -0.394 0.707 0.979 ----- RESID 399 (N): 0.343 -0.204 -0.028 1.912 -0.124 0.130 RESID 400 (S): 0.447 -0.177 0.464 -0.322 0.653 0.091 RESID 401 (I): -3.298 0.589 0.929 0.427 -1.088 -0.651 RESID 402 (V): 4.592 -0.264 0.086 -0.671 -0.307 0.123 RESID 403 (E): -1.446 -0.055 -0.808 -0.538 1.566 0.312 RESID 404 (C): -2.140 -0.709 -1.626 -1.089 0.924 0.124 RESID 405 (R): 2.924 0.321 -0.629 0.048 3.678 0.098 RESID 406 (V): -2.550 0.035 2.189 -0.078 -1.782 -0.167 RESID 407 (G): -2.215 ----- -0.396 0.617 ----- -0.312 RESID 408 (D): -1.809 -0.027 -0.611 -0.483 -1.423 -0.183 RESID 409 (G): -0.221 ----- -0.233 -0.850 ----- -0.258 RESID 410 (T): 4.061 -0.448 -0.384 4.766 -2.575 0.643 RESID 411 (V): 3.313 -0.049 0.106 -0.163 0.341 0.064 RESID 412 (L): 2.833 -0.307 0.538 -0.280 0.835 0.783 RESID 413 (G): -0.753 ----- -1.979 0.964 ----- -0.629 RESID 414 (T): 4.043 0.093 -0.758 0.615 -1.743 0.865 RESID 415 (G): 3.631 ----- -0.655 -1.212 ----- 0.392 RESID 416 (V): -0.809 0.422 0.614 -0.846 -0.305 -0.274 RESID 417 (G): -3.523 ----- -0.501 0.615 ----- -0.093 RESID 418 (R): -0.852 0.463 -0.350 -0.313 -0.516 0.214 RESID 419 (N): -4.187 -0.159 -0.359 0.313 -0.297 -0.366 RESID 420 (I): -3.024 -0.136 0.552 0.127 0.546 -0.207 RESID 421 (K): 2.597 -0.261 1.171 0.560 -0.003 0.044 RESID 422 (I): -0.161 0.002 -2.525 0.256 1.568 0.415 RESID 423 (A): -0.510 -0.503 -0.189 0.357 -0.049 -0.290 RESID 424 (G): -3.779 ----- -1.102 0.332 ----- 0.300 RESID 425 (I): -0.650 -0.003 0.568 -0.300 -0.165 -1.153 RESID 426 (R): -1.975 0.190 -0.395 0.109 -0.587 0.077 RESID 427 (A): 2.924 -0.657 -0.171 1.122 -0.218 -0.217 RESID 428 (A): -1.614 0.129 -0.572 -0.297 -0.404 -0.778 RESID 429 (E): -0.357 -0.149 1.181 -0.115 0.303 0.384 RESID 430 (N): -2.155 0.176 1.443 -0.381 0.433 -0.013 RESID 431 (A): 3.758 -0.022 -1.656 0.764 0.750 -0.096 RESID 432 (L): -5.831 -0.003 -0.969 -1.113 0.178 -0.147 RESID 433 (R): -0.169 0.083 0.196 -0.919 0.646 -1.071 RESID 434 (D): 0.271 -0.069 -0.404 -1.708 -2.254 -0.307 RESID 435 (K): -4.753 -0.070 0.497 -0.844 -0.272 -0.719 RESID 436 (K): -0.769 0.191 0.289 -0.416 0.738 -0.358 RESID 437 (M): 5.673 0.190 0.108 -0.505 -0.374 -0.079 RESID 438 (L): -3.090 0.058 0.955 -1.745 0.482 0.443 RESID 439 (D): 0.229 -0.038 -0.721 -0.116 0.383 -0.354 RESID 440 (F): -2.119 -0.057 1.330 0.169 -0.400 -0.114 RESID 441 (Y): -1.166 -0.112 0.170 1.821 0.695 -0.510 RESID 442 (A): 3.467 0.117 1.624 0.307 0.079 0.047 RESID 443 (K): 1.155 0.084 0.691 0.080 0.674 0.085 RESID 444 (Q): 2.229 0.040 -0.264 0.184 -0.051 -0.159 RESID 445 (R): -2.464 0.196 -0.534 1.229 0.789 -0.225 RESID 446 (A): 1.353 0.004 -2.127 0.554 -0.083 -0.374 RESID 447 (A): -1.693 -0.102 -0.543 -0.074 -0.754 -0.356 RESID 448 (I): 0.348 0.365 ----- -2.596 0.194 -0.196 RESID 449 (P): ----- ----- -0.610 -1.193 -0.196 ----- RESID 450 (R): 3.007 -0.119 -0.424 1.137 1.754 0.283 RESID 451 (S): 1.475 0.413 -0.863 -1.483 0.241 0.307 RESID 452 (E): 3.122 0.483 -1.259 -1.758 1.925 -0.201 DATA CS_STAT_INFO N RMS: 3.050 ppm Count: 83 Average Difference: 0.051 +/- 3.068 ppm DATA CS_STAT_INFO HA RMS: 0.340 ppm Count: 89 Average Difference: 0.019 +/- 0.342 ppm DATA CS_STAT_INFO C RMS: 1.001 ppm Count: 84 Average Difference: 0.019 +/- 1.007 ppm DATA CS_STAT_INFO CA RMS: 1.132 ppm Count: 88 Average Difference: -0.104 +/- 1.134 ppm DATA CS_STAT_INFO CB RMS: 1.121 ppm Count: 81 Average Difference: 0.062 +/- 1.126 ppm DATA CS_STAT_INFO HN RMS: 0.497 ppm Count: 83 Average Difference: 0.032 +/- 0.499 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 365 (S): C 174.340 174.340 174.152 0.188 RESID 365 (S): CA 58.460 58.460 57.542 0.918 RESID 365 (S): CB 63.780 63.780 62.728 1.052 RESID 366 (L): N 124.110 124.110 124.122 -0.012 RESID 366 (L): HA 4.430 4.430 4.327 0.103 RESID 366 (L): C 176.490 176.490 176.865 -0.375 RESID 366 (L): CA 55.810 55.810 55.767 0.043 RESID 366 (L): CB 43.060 43.060 42.745 0.315 RESID 366 (L): H 8.320 8.320 7.558 0.762 RESID 367 (D): N 122.580 122.580 120.709 1.871 RESID 367 (D): HA 4.710 4.710 4.724 -0.014 RESID 367 (D): C 176.160 176.160 176.082 0.078 RESID 367 (D): CA 53.960 53.960 54.569 -0.609 RESID 367 (D): CB 40.420 40.420 41.762 -1.342 RESID 367 (D): H 8.440 8.440 8.418 0.022 RESID 368 (M): N 121.430 121.430 119.147 2.283 RESID 368 (M): HA 4.420 4.420 4.573 -0.153 RESID 368 (M): C 176.420 176.420 176.046 0.374 RESID 368 (M): CA 55.440 55.440 57.192 -1.752 RESID 368 (M): CB 31.950 31.950 34.115 -2.165 RESID 368 (M): H 8.260 8.260 8.438 -0.178 RESID 369 (N): N 118.940 118.940 116.625 2.315 RESID 369 (N): HA 4.710 4.710 4.950 -0.240 RESID 369 (N): C 176.220 176.220 174.535 1.685 RESID 369 (N): CA 52.850 52.850 52.272 0.578 RESID 369 (N): CB 39.300 39.300 39.023 0.277 RESID 369 (N): H 8.250 8.250 8.085 0.165 RESID 370 (A): N 122.770 122.770 125.403 -2.633 RESID 370 (A): HA 3.970 3.970 4.221 -0.251 RESID 370 (A): C 179.140 179.140 178.322 0.818 RESID 370 (A): CA 56.390 56.390 54.793 1.597 RESID 370 (A): CB 20.180 20.180 19.227 0.953 RESID 370 (A): H 8.310 8.310 8.497 -0.187 RESID 371 (K): N 114.270 114.270 119.478 -5.208 RESID 371 (K): HA 3.870 3.870 4.201 -0.331 RESID 371 (K): C 180.460 180.460 178.742 1.718 RESID 371 (K): CA 60.260 60.260 58.814 1.446 RESID 371 (K): CB 32.080 32.080 31.330 0.750 RESID 371 (K): H 7.920 7.920 8.594 -0.674 RESID 372 (R): N 121.090 121.090 120.432 0.658 RESID 372 (R): HA 4.090 4.090 4.300 -0.210 RESID 372 (R): C 179.210 179.210 178.191 1.019 RESID 372 (R): CA 59.110 59.110 58.528 0.582 RESID 372 (R): CB 29.810 29.810 29.699 0.111 RESID 372 (R): H 7.630 7.630 7.876 -0.246 RESID 373 (Q): N 121.420 121.420 120.290 1.130 RESID 373 (Q): HA 4.070 4.070 4.076 -0.006 RESID 373 (Q): C 178.770 178.770 178.568 0.202 RESID 373 (Q): CA 58.850 58.850 59.184 -0.334 RESID 373 (Q): CB 28.470 28.470 28.499 -0.029 RESID 373 (Q): H 8.500 8.500 7.936 0.564 RESID 374 (L): N 119.830 119.830 120.721 -0.891 RESID 374 (L): HA 4.030 4.030 4.105 -0.075 RESID 374 (L): C 178.010 178.010 178.430 -0.420 RESID 374 (L): CA 58.720 58.720 58.245 0.475 RESID 374 (L): CB 42.000 42.000 41.387 0.613 RESID 374 (L): H 8.380 8.380 8.945 -0.566 RESID 375 (Y): N 118.100 118.100 119.804 -1.704 RESID 375 (Y): HA 3.550 3.550 4.060 -0.510 RESID 375 (Y): C 178.640 178.640 178.651 -0.011 RESID 375 (Y): CA 62.430 62.430 60.556 1.875 RESID 375 (Y): CB 38.090 38.090 37.778 0.312 RESID 375 (Y): H 7.860 7.860 7.932 -0.072 RESID 376 (S): N 114.880 114.880 114.124 0.756 RESID 376 (S): HA 4.240 4.240 4.054 0.186 RESID 376 (S): C 175.730 175.730 175.898 -0.168 RESID 376 (S): CA 61.560 61.560 61.105 0.455 RESID 376 (S): CB 62.850 62.850 63.258 -0.409 RESID 376 (S): H 8.450 8.450 8.159 0.291 RESID 377 (L): N 120.780 120.780 120.779 0.001 RESID 377 (L): HA 4.310 4.310 4.019 0.291 RESID 377 (L): C 178.480 178.480 177.984 0.496 RESID 377 (L): CA 57.290 57.290 58.144 -0.854 RESID 377 (L): CB 41.650 41.650 42.444 -0.794 RESID 377 (L): H 7.540 7.540 7.877 -0.337 RESID 378 (I): N 106.340 106.340 112.492 -6.152 RESID 378 (I): HA 4.550 4.550 4.258 0.292 RESID 378 (I): C 174.800 174.800 176.722 -1.922 RESID 378 (I): CA 60.650 60.650 61.816 -1.165 RESID 378 (I): CB 41.060 41.060 40.021 1.039 RESID 378 (I): H 7.430 7.430 7.990 -0.560 RESID 379 (G): N 108.400 108.400 109.132 -0.732 RESID 379 (G): C 173.710 173.710 172.770 0.940 RESID 379 (G): CA 45.810 45.810 46.156 -0.346 RESID 379 (G): H 8.210 8.210 7.591 0.619 RESID 380 (Y): N 115.480 115.480 121.615 -6.135 RESID 380 (Y): HA 4.650 4.650 4.428 0.222 RESID 380 (Y): CA 56.490 56.490 57.172 -0.682 RESID 380 (Y): CB 38.090 38.090 41.369 -3.279 RESID 380 (Y): H 6.680 6.680 7.805 -1.125 RESID 381 (A): C 180.600 180.600 177.702 2.898 RESID 381 (A): CA 57.100 57.100 54.190 2.910 RESID 381 (A): CB 18.230 18.230 19.285 -1.055 RESID 382 (S): N 110.810 110.810 112.390 -1.580 RESID 382 (S): C 174.270 174.270 175.962 -1.692 RESID 382 (S): CA 60.100 60.100 59.120 0.980 RESID 382 (S): CB 62.480 62.480 63.354 -0.874 RESID 382 (S): H 8.660 8.660 8.004 0.656 RESID 383 (L): N 124.270 124.270 122.232 2.038 RESID 383 (L): HA 3.780 3.780 4.355 -0.575 RESID 383 (L): C 176.420 176.420 176.976 -0.556 RESID 383 (L): CA 55.810 55.810 54.960 0.850 RESID 383 (L): CB 41.350 41.350 41.882 -0.532 RESID 383 (L): H 6.850 6.850 7.917 -1.067 RESID 384 (R): N 113.910 113.910 117.847 -3.937 RESID 384 (R): HA 3.800 3.800 4.052 -0.252 RESID 384 (R): C 174.870 174.870 175.243 -0.373 RESID 384 (R): CA 56.520 56.520 56.734 -0.214 RESID 384 (R): CB 27.490 27.490 27.833 -0.343 RESID 384 (R): H 7.520 7.520 7.791 -0.271 RESID 385 (L): N 124.270 124.270 116.719 7.551 RESID 385 (L): HA 4.730 4.730 4.470 0.260 RESID 385 (L): C 177.320 177.320 175.959 1.361 RESID 385 (L): CA 55.810 55.810 54.814 0.996 RESID 385 (L): CB 42.830 42.830 40.929 1.901 RESID 385 (L): H 8.450 8.450 8.046 0.404 RESID 386 (H): N 125.850 125.850 117.746 8.104 RESID 386 (H): HA 4.860 4.860 4.452 0.408 RESID 386 (H): C 170.390 170.390 172.612 -2.222 RESID 386 (H): CA 55.440 55.440 53.954 1.486 RESID 386 (H): CB 30.370 30.370 31.627 -1.257 RESID 386 (H): H 9.500 9.500 7.975 1.525 RESID 387 (Y): N 118.860 118.860 118.301 0.559 RESID 387 (Y): HA 5.080 5.080 4.664 0.416 RESID 387 (Y): C 176.120 176.120 175.137 0.983 RESID 387 (Y): CA 57.240 57.240 57.065 0.175 RESID 387 (Y): CB 39.280 39.280 39.827 -0.547 RESID 387 (Y): H 8.590 8.590 8.361 0.229 RESID 388 (V): N 124.730 124.730 124.188 0.542 RESID 388 (V): HA 4.320 4.320 4.531 -0.211 RESID 388 (V): C 175.100 175.100 174.782 0.318 RESID 388 (V): CA 61.030 61.030 59.788 1.242 RESID 388 (V): CB 35.730 35.730 35.330 0.401 RESID 388 (V): H 9.240 9.240 8.484 0.756 RESID 389 (T): N 126.440 126.440 124.996 1.444 RESID 389 (T): HA 4.320 4.320 4.873 -0.553 RESID 389 (T): C 174.200 174.200 174.672 -0.472 RESID 389 (T): CA 62.910 62.910 61.804 1.106 RESID 389 (T): CB 67.860 67.860 68.685 -0.825 RESID 389 (T): H 9.170 9.170 8.530 0.640 RESID 390 (V): N 127.280 127.280 125.544 1.736 RESID 390 (V): HA 4.150 4.150 4.092 0.058 RESID 390 (V): C 175.790 175.790 175.599 0.191 RESID 390 (V): CA 62.600 62.600 63.779 -1.179 RESID 390 (V): CB 32.330 32.330 32.489 -0.159 RESID 390 (V): H 8.640 8.640 8.570 0.070 RESID 391 (K): N 121.760 121.760 118.786 2.974 RESID 391 (K): HA 4.540 4.540 4.666 -0.126 RESID 391 (K): C 174.530 174.530 174.441 0.089 RESID 391 (K): CA 56.500 56.500 55.386 1.114 RESID 391 (K): CB 35.730 35.730 36.071 -0.341 RESID 391 (K): H 7.790 7.790 7.552 0.238 RESID 392 (K): N 127.760 127.760 119.138 8.622 RESID 392 (K): HA 4.540 4.540 4.699 -0.159 RESID 392 (K): CA 54.330 54.330 53.023 1.307 RESID 392 (K): CB 32.270 32.270 32.292 -0.022 RESID 392 (K): H 8.670 8.670 8.314 0.356 RESID 393 (P): C 176.520 176.520 176.117 0.403 RESID 393 (P): CA 63.300 63.300 63.340 -0.041 RESID 393 (P): CB 32.440 32.440 31.507 0.933 RESID 394 (T): N 113.260 113.260 114.809 -1.549 RESID 394 (T): HA 4.660 4.660 4.436 0.224 RESID 394 (T): C 175.030 175.030 174.282 0.748 RESID 394 (T): CA 59.520 59.520 60.312 -0.792 RESID 394 (T): CB 72.590 72.590 71.594 0.996 RESID 394 (T): H 8.280 8.280 8.106 0.174 RESID 395 (A): N 121.360 121.360 125.050 -3.690 RESID 395 (A): HA 4.700 4.700 4.135 0.565 RESID 395 (A): C 179.470 179.470 178.918 0.552 RESID 395 (A): CA 54.780 54.780 54.339 0.441 RESID 395 (A): CB 18.550 18.550 17.976 0.574 RESID 395 (A): H 8.580 8.580 8.683 -0.103 RESID 396 (V): N 109.710 109.710 113.054 -3.344 RESID 396 (V): HA 4.080 4.080 4.051 0.029 RESID 396 (V): C 177.520 177.520 175.583 1.937 RESID 396 (V): CA 62.400 62.400 64.063 -1.663 RESID 396 (V): CB 32.450 32.450 31.643 0.807 RESID 396 (V): H 7.310 7.310 7.700 -0.390 RESID 397 (D): N 119.200 119.200 119.035 0.165 RESID 397 (D): HA 5.000 5.000 5.045 -0.045 RESID 397 (D): CA 52.100 52.100 52.249 -0.149 RESID 397 (D): CB 41.540 41.540 43.551 -2.011 RESID 397 (D): H 7.260 7.260 7.863 -0.603 RESID 398 (P): C 175.030 175.030 175.631 -0.601 RESID 398 (P): CA 63.300 63.300 62.590 0.710 RESID 398 (P): CB 31.360 31.360 30.258 1.102 RESID 399 (N): N 118.240 118.240 117.199 1.041 RESID 399 (N): HA 4.650 4.650 4.920 -0.270 RESID 399 (N): C 174.140 174.140 174.209 -0.069 RESID 399 (N): CA 54.110 54.110 51.937 2.173 RESID 399 (N): CB 40.760 40.760 42.235 -1.475 RESID 399 (N): H 7.990 7.990 8.071 -0.081 RESID 400 (S): N 115.380 115.380 115.476 -0.096 RESID 400 (S): HA 4.700 4.700 4.841 -0.141 RESID 400 (S): C 172.780 172.780 172.447 0.333 RESID 400 (S): CA 56.480 56.480 56.255 0.225 RESID 400 (S): CB 65.720 65.720 65.379 0.341 RESID 400 (S): H 8.710 8.710 8.908 -0.198 RESID 401 (I): N 120.820 120.820 124.005 -3.185 RESID 401 (I): HA 5.110 5.110 4.343 0.767 RESID 401 (I): C 175.590 175.590 174.610 0.980 RESID 401 (I): CA 60.770 60.770 60.144 0.626 RESID 401 (I): CB 40.680 40.680 40.929 -0.249 RESID 401 (I): H 8.220 8.220 8.812 -0.592 RESID 402 (V): N 128.350 128.350 124.271 4.079 RESID 402 (V): HA 4.980 4.980 5.237 -0.257 RESID 402 (V): C 174.340 174.340 174.486 -0.146 RESID 402 (V): CA 59.960 59.960 60.220 -0.260 RESID 402 (V): CB 36.210 36.210 36.783 -0.573 RESID 402 (V): H 9.060 9.060 8.803 0.257 RESID 403 (E): N 123.280 123.280 124.099 -0.819 RESID 403 (E): HA 4.980 4.980 5.003 -0.023 RESID 403 (E): C 174.830 174.830 175.577 -0.747 RESID 403 (E): CA 53.820 53.820 54.465 -0.645 RESID 403 (E): CB 33.200 33.200 32.303 0.897 RESID 403 (E): H 9.110 9.110 8.827 0.283 RESID 404 (C): N 123.780 123.780 125.879 -2.099 RESID 404 (C): HA 4.080 4.080 4.803 -0.723 RESID 404 (C): C 173.370 173.370 175.073 -1.703 RESID 404 (C): CA 57.970 57.970 58.366 -0.396 RESID 404 (C): CB 26.890 26.890 25.739 1.151 RESID 404 (C): H 8.900 8.900 8.661 0.239 RESID 405 (R): N 128.100 128.100 124.933 3.167 RESID 405 (R): HA 5.400 5.400 4.934 0.466 RESID 405 (R): C 174.830 174.830 174.985 -0.155 RESID 405 (R): CA 54.360 54.360 54.339 0.021 RESID 405 (R): CB 35.440 35.440 31.486 3.954 RESID 405 (R): H 8.840 8.840 7.842 0.998 RESID 406 (V): N 109.230 109.230 111.801 -2.571 RESID 406 (V): HA 4.770 4.770 4.457 0.313 RESID 406 (V): C 179.040 179.040 176.865 2.175 RESID 406 (V): CA 59.890 59.890 60.209 -0.319 RESID 406 (V): CB 33.380 33.380 34.600 -1.220 RESID 406 (V): H 7.680 7.680 7.753 -0.073 RESID 407 (G): N 108.330 108.330 110.971 -2.641 RESID 407 (G): C 174.570 174.570 175.010 -0.440 RESID 407 (G): CA 48.020 48.020 47.579 0.441 RESID 407 (G): H 8.440 8.440 9.091 -0.651 RESID 408 (D): N 118.580 118.580 121.133 -2.553 RESID 408 (D): HA 4.570 4.570 4.587 -0.017 RESID 408 (D): C 176.990 176.990 177.117 -0.127 RESID 408 (D): CA 54.140 54.140 54.340 -0.200 RESID 408 (D): CB 39.680 39.680 41.245 -1.565 RESID 408 (D): H 7.920 7.920 8.013 -0.093 RESID 409 (G): N 108.240 108.240 108.520 -0.280 RESID 409 (G): C 174.070 174.070 173.721 0.349 RESID 409 (G): CA 44.930 44.930 46.114 -1.184 RESID 409 (G): H 8.370 8.370 8.613 -0.243 RESID 410 (T): N 119.570 119.570 113.876 5.694 RESID 410 (T): HA 3.990 3.990 4.471 -0.481 RESID 410 (T): C 173.110 173.110 173.253 -0.143 RESID 410 (T): CA 65.630 65.630 60.494 5.136 RESID 410 (T): CB 68.420 68.420 70.959 -2.539 RESID 410 (T): H 8.090 8.090 7.315 0.775 RESID 411 (V): N 127.040 127.040 123.867 3.173 RESID 411 (V): HA 4.020 4.020 4.139 -0.119 RESID 411 (V): C 176.390 176.390 175.976 0.414 RESID 411 (V): CA 62.690 62.690 61.617 1.073 RESID 411 (V): CB 32.230 32.230 32.325 -0.095 RESID 411 (V): H 8.460 8.460 8.388 0.072 RESID 412 (L): N 128.380 128.380 126.736 1.644 RESID 412 (L): HA 4.350 4.350 4.798 -0.448 RESID 412 (L): C 177.350 177.350 176.444 0.906 RESID 412 (L): CA 55.620 55.620 55.423 0.197 RESID 412 (L): CB 43.140 43.140 42.243 0.897 RESID 412 (L): H 9.260 9.260 8.437 0.823 RESID 413 (G): N 102.380 102.380 104.732 -2.352 RESID 413 (G): C 170.790 170.790 173.045 -2.255 RESID 413 (G): CA 45.240 45.240 44.310 0.930 RESID 413 (G): H 7.250 7.250 7.813 -0.563 RESID 414 (T): N 118.690 118.690 115.911 2.779 RESID 414 (T): HA 5.080 5.080 4.753 0.327 RESID 414 (T): C 173.080 173.080 173.167 -0.087 RESID 414 (T): CA 62.770 62.770 62.175 0.596 RESID 414 (T): CB 70.650 70.650 71.562 -0.912 RESID 414 (T): H 8.610 8.610 8.360 0.250 RESID 415 (G): N 115.550 115.550 113.431 2.119 RESID 415 (G): C 170.690 170.690 171.607 -0.917 RESID 415 (G): CA 44.020 44.020 44.053 -0.033 RESID 415 (G): H 9.510 9.510 8.821 0.689 RESID 416 (V): N 119.950 119.950 121.461 -1.511 RESID 416 (V): HA 5.310 5.310 4.759 0.551 RESID 416 (V): C 176.260 176.260 175.133 1.127 RESID 416 (V): CA 59.760 59.760 60.895 -1.135 RESID 416 (V): CB 34.900 34.900 35.680 -0.780 RESID 416 (V): H 8.000 8.000 8.378 -0.378 RESID 417 (G): N 109.190 109.190 110.287 -1.097 RESID 417 (G): C 172.910 172.910 173.309 -0.399 RESID 417 (G): CA 45.540 45.540 44.932 0.608 RESID 417 (G): H 8.340 8.340 8.462 -0.122 RESID 418 (R): N 118.580 118.580 118.875 -0.295 RESID 418 (R): HA 4.370 4.370 3.968 0.402 RESID 418 (R): C 175.000 175.000 175.787 -0.787 RESID 418 (R): CA 57.990 57.990 58.518 -0.528 RESID 418 (R): CB 30.010 30.010 30.519 -0.509 RESID 418 (R): H 8.800 8.800 8.667 0.133 RESID 419 (N): N 110.790 110.790 114.311 -3.521 RESID 419 (N): HA 4.660 4.660 4.851 -0.191 RESID 419 (N): C 174.770 174.770 175.563 -0.793 RESID 419 (N): CA 51.780 51.780 52.170 -0.390 RESID 419 (N): CB 40.890 40.890 41.247 -0.357 RESID 419 (N): H 7.320 7.320 7.638 -0.318 RESID 420 (I): N 118.080 118.080 119.750 -1.670 RESID 420 (I): HA 3.680 3.680 3.947 -0.267 RESID 420 (I): C 178.110 178.110 177.363 0.747 RESID 420 (I): CA 64.520 64.520 63.744 0.776 RESID 420 (I): CB 38.370 38.370 38.185 0.185 RESID 420 (I): H 8.400 8.400 8.542 -0.142 RESID 421 (K): N 124.600 124.600 122.191 2.409 RESID 421 (K): HA 3.960 3.960 4.262 -0.302 RESID 421 (K): C 179.240 179.240 178.056 1.184 RESID 421 (K): CA 59.780 59.780 59.233 0.547 RESID 421 (K): CB 31.530 31.530 31.562 -0.032 RESID 421 (K): H 8.090 8.090 8.066 0.024 RESID 422 (I): N 119.330 119.330 119.175 0.155 RESID 422 (I): HA 3.730 3.730 3.721 0.009 RESID 422 (I): C 175.560 175.560 177.930 -2.370 RESID 422 (I): CA 63.350 63.350 62.991 0.359 RESID 422 (I): CB 38.010 38.010 36.368 1.642 RESID 422 (I): H 8.470 8.470 8.107 0.363 RESID 423 (A): N 121.950 121.950 122.539 -0.589 RESID 423 (A): HA 3.600 3.600 4.168 -0.568 RESID 423 (A): C 179.340 179.340 179.545 -0.205 RESID 423 (A): CA 55.940 55.940 55.540 0.400 RESID 423 (A): CB 18.210 18.210 18.237 -0.027 RESID 423 (A): H 8.030 8.030 7.903 0.127 RESID 424 (G): N 104.130 104.130 107.798 -3.668 RESID 424 (G): C 175.060 175.060 176.065 -1.005 RESID 424 (G): CA 47.320 47.320 46.903 0.417 RESID 424 (G): H 8.000 8.000 7.541 0.459 RESID 425 (I): N 122.450 122.450 123.031 -0.581 RESID 425 (I): HA 3.520 3.520 3.470 0.050 RESID 425 (I): C 178.340 178.340 177.655 0.685 RESID 425 (I): CA 65.450 65.450 65.757 -0.307 RESID 425 (I): CB 37.460 37.460 37.679 -0.219 RESID 425 (I): H 7.600 7.600 8.718 -1.118 RESID 426 (R): N 118.170 118.170 119.611 -1.441 RESID 426 (R): HA 4.100 4.100 3.824 0.276 RESID 426 (R): C 178.540 178.540 178.835 -0.295 RESID 426 (R): CA 59.480 59.480 59.758 -0.278 RESID 426 (R): CB 29.490 29.490 30.178 -0.688 RESID 426 (R): H 8.300 8.300 8.181 0.119 RESID 427 (A): N 124.330 124.330 121.928 2.402 RESID 427 (A): HA 3.720 3.720 3.984 -0.264 RESID 427 (A): C 179.140 179.140 178.976 0.164 RESID 427 (A): CA 55.920 55.920 55.286 0.634 RESID 427 (A): CB 18.220 18.220 18.328 -0.109 RESID 427 (A): H 8.240 8.240 8.356 -0.116 RESID 428 (A): N 120.240 120.240 121.944 -1.704 RESID 428 (A): HA 4.130 4.130 4.059 0.071 RESID 428 (A): C 179.370 179.370 180.045 -0.675 RESID 428 (A): CA 55.020 55.020 55.234 -0.214 RESID 428 (A): CB 17.630 17.630 18.062 -0.432 RESID 428 (A): H 7.720 7.720 8.608 -0.888 RESID 429 (E): N 117.580 117.580 118.019 -0.439 RESID 429 (E): HA 3.800 3.800 3.990 -0.190 RESID 429 (E): C 179.570 179.570 178.702 0.868 RESID 429 (E): CA 59.790 59.790 59.666 0.124 RESID 429 (E): CB 29.950 29.950 29.675 0.275 RESID 429 (E): H 8.730 8.730 8.388 0.342 RESID 430 (N): N 117.240 117.240 118.532 -1.292 RESID 430 (N): HA 4.530 4.530 4.363 0.167 RESID 430 (N): C 178.710 178.710 177.824 0.886 RESID 430 (N): CA 56.220 56.220 56.405 -0.185 RESID 430 (N): CB 38.690 38.690 38.414 0.276 RESID 430 (N): H 8.260 8.260 8.395 -0.135 RESID 431 (A): N 126.170 126.170 120.958 5.212 RESID 431 (A): HA 4.200 4.200 4.241 -0.041 RESID 431 (A): C 178.970 178.970 180.166 -1.196 RESID 431 (A): CA 55.360 55.360 54.559 0.801 RESID 431 (A): CB 19.410 19.410 18.707 0.703 RESID 431 (A): H 8.160 8.160 8.445 -0.285 RESID 432 (L): N 114.310 114.310 118.934 -4.624 RESID 432 (L): HA 3.960 3.960 4.138 -0.178 RESID 432 (L): C 177.480 177.480 177.850 -0.370 RESID 432 (L): CA 56.770 56.770 57.124 -0.354 RESID 432 (L): CB 42.260 42.260 42.056 0.204 RESID 432 (L): H 7.980 7.980 8.000 -0.020 RESID 433 (R): N 115.000 115.000 115.934 -0.934 RESID 433 (R): HA 4.190 4.190 4.118 0.072 RESID 433 (R): C 176.650 176.650 176.480 0.170 RESID 433 (R): CA 56.970 56.970 56.100 0.870 RESID 433 (R): CB 30.880 30.880 29.449 1.431 RESID 433 (R): H 7.250 7.250 8.303 -1.053 RESID 434 (D): N 120.660 120.660 121.580 -0.920 RESID 434 (D): HA 4.790 4.790 4.707 0.083 RESID 434 (D): C 175.060 175.060 175.944 -0.884 RESID 434 (D): CA 52.350 52.350 54.524 -2.174 RESID 434 (D): CB 39.590 39.590 40.276 -0.686 RESID 434 (D): H 7.700 7.700 7.623 0.077 RESID 435 (K): N 122.980 122.980 127.524 -4.544 RESID 435 (K): HA 3.890 3.890 3.949 -0.059 RESID 435 (K): C 178.510 178.510 178.048 0.462 RESID 435 (K): CA 59.480 59.480 60.199 -0.719 RESID 435 (K): CB 32.430 32.430 32.766 -0.336 RESID 435 (K): H 7.840 7.840 8.286 -0.446 RESID 436 (K): N 118.400 118.400 119.390 -0.990 RESID 436 (K): HA 4.140 4.140 3.925 0.215 RESID 436 (K): C 179.540 179.540 179.164 0.376 RESID 436 (K): CA 59.230 59.230 59.820 -0.590 RESID 436 (K): CB 32.180 32.180 31.600 0.580 RESID 436 (K): H 8.180 8.180 8.568 -0.388 RESID 437 (M): N 121.870 121.870 115.612 6.258 RESID 437 (M): HA 4.280 4.280 4.128 0.152 RESID 437 (M): C 178.410 178.410 178.261 0.149 RESID 437 (M): CA 58.080 58.080 57.537 0.543 RESID 437 (M): CB 31.590 31.590 30.881 0.709 RESID 437 (M): H 7.560 7.560 7.550 0.010 RESID 438 (L): N 119.120 119.120 122.897 -3.777 RESID 438 (L): HA 4.060 4.060 3.985 0.075 RESID 438 (L): C 179.670 179.670 178.938 0.732 RESID 438 (L): CA 58.220 58.220 59.593 -1.373 RESID 438 (L): CB 41.910 41.910 41.084 0.826 RESID 438 (L): H 8.230 8.230 7.852 0.378 RESID 439 (D): N 118.070 118.070 117.656 0.414 RESID 439 (D): HA 4.360 4.360 4.438 -0.078 RESID 439 (D): C 178.110 178.110 178.926 -0.816 RESID 439 (D): CA 57.430 57.430 56.979 0.451 RESID 439 (D): CB 41.390 41.390 40.718 0.672 RESID 439 (D): H 8.170 8.170 8.506 -0.336 RESID 440 (F): N 119.700 119.700 122.042 -2.342 RESID 440 (F): HA 4.060 4.060 4.131 -0.071 RESID 440 (F): C 178.610 178.610 177.309 1.301 RESID 440 (F): CA 61.840 61.840 61.726 0.114 RESID 440 (F): CB 38.680 38.680 39.120 -0.439 RESID 440 (F): H 7.710 7.710 7.701 0.009 RESID 441 (Y): N 117.670 117.670 119.030 -1.360 RESID 441 (Y): HA 4.080 4.080 4.312 -0.232 RESID 441 (Y): C 178.510 178.510 178.463 0.047 RESID 441 (Y): CA 63.310 63.310 59.769 3.541 RESID 441 (Y): CB 38.200 38.200 37.298 0.902 RESID 441 (Y): H 8.290 8.290 8.899 -0.609 RESID 442 (A): N 124.830 124.830 121.470 3.360 RESID 442 (A): HA 4.180 4.180 4.041 0.139 RESID 442 (A): C 181.130 181.130 179.395 1.735 RESID 442 (A): CA 55.930 55.930 55.657 0.273 RESID 442 (A): CB 18.220 18.220 18.119 0.102 RESID 442 (A): H 9.030 9.030 8.933 0.097 RESID 443 (K): N 119.030 119.030 117.837 1.193 RESID 443 (K): HA 3.960 3.960 3.848 0.112 RESID 443 (K): C 179.040 179.040 179.190 -0.150 RESID 443 (K): CA 59.040 59.040 59.072 -0.032 RESID 443 (K): CB 32.370 32.370 31.727 0.643 RESID 443 (K): H 7.830 7.830 7.859 -0.029 RESID 444 (Q): N 119.520 119.520 118.260 1.260 RESID 444 (Q): HA 3.970 3.970 3.875 0.095 RESID 444 (Q): C 178.210 178.210 177.359 0.851 RESID 444 (Q): CA 58.470 58.470 58.429 0.041 RESID 444 (Q): CB 28.910 28.910 28.675 0.235 RESID 444 (Q): H 7.520 7.520 7.935 -0.415 RESID 445 (R): N 119.400 119.400 118.554 0.846 RESID 445 (R): HA 3.990 3.990 3.841 0.149 RESID 445 (R): C 177.580 177.580 178.436 -0.856 RESID 445 (R): CA 59.490 59.490 58.092 1.398 RESID 445 (R): CB 29.770 29.770 29.355 0.415 RESID 445 (R): H 8.090 8.090 8.019 0.071 RESID 446 (A): N 119.780 119.780 119.831 -0.051 RESID 446 (A): HA 4.100 4.100 4.187 -0.087 RESID 446 (A): C 175.460 175.460 177.688 -2.228 RESID 446 (A): CA 53.520 53.520 53.757 -0.237 RESID 446 (A): CB 18.500 18.500 18.642 -0.141 RESID 446 (A): H 7.510 7.510 7.649 -0.139 RESID 447 (A): N 119.620 119.620 119.885 -0.265 RESID 447 (A): HA 4.230 4.230 4.519 -0.289 RESID 447 (A): C 177.420 177.420 176.635 0.785 RESID 447 (A): CA 52.270 52.270 50.380 1.890 RESID 447 (A): CB 19.090 19.090 18.428 0.662 RESID 447 (A): H 7.310 7.310 7.487 -0.177 RESID 448 (I): N 121.060 121.060 118.935 2.125 RESID 448 (I): HA 4.240 4.240 3.821 0.419 RESID 448 (I): CA 58.960 58.960 59.746 -0.786 RESID 448 (I): CB 38.010 38.010 36.904 1.106 RESID 448 (I): H 7.300 7.300 7.208 0.092 RESID 449 (P): C 176.990 176.990 176.470 0.520 RESID 449 (P): CA 63.100 63.100 63.285 -0.185 RESID 449 (P): CB 31.940 31.940 30.430 1.510 RESID 450 (R): N 121.790 121.790 121.704 0.086 RESID 450 (R): HA 4.360 4.360 3.951 0.409 RESID 450 (R): C 176.560 176.560 174.899 1.661 RESID 450 (R): CA 56.220 56.220 57.299 -1.079 RESID 450 (R): CB 30.860 30.860 29.316 1.544 RESID 450 (R): H 8.400 8.400 8.836 -0.436 RESID 451 (S): N 116.620 116.620 118.591 -1.971 RESID 451 (S): HA 4.570 4.570 4.388 0.182 RESID 451 (S): C 174.470 174.470 173.825 0.645 RESID 451 (S): CA 58.490 58.490 58.234 0.256 RESID 451 (S): CB 63.810 63.810 63.599 0.211 RESID 451 (S): H 8.330 8.330 8.490 -0.160 RESID 452 (E): N 123.060 123.060 120.240 2.820 RESID 452 (E): HA 4.400 4.400 4.053 0.347 RESID 452 (E): C 175.560 175.560 176.151 -0.591 RESID 452 (E): CA 56.590 56.590 58.533 -1.943 RESID 452 (E): CB 30.340 30.340 29.418 0.922 RESID 452 (E): H 8.390 8.390 8.549 -0.159 N HA C CA CB H RESID 366 (L): -0.012 0.103 -0.375 0.043 0.315 0.762 RESID 367 (D): 1.871 -0.014 0.078 -0.609 -1.342 0.022 RESID 368 (M): 2.283 -0.153 0.374 -1.752 -2.165 -0.178 RESID 369 (N): 2.315 -0.240 1.685 0.578 0.277 0.165 RESID 370 (A): -2.633 -0.251 0.818 1.597 0.953 -0.187 RESID 371 (K): -5.208 -0.331 1.718 1.446 0.750 -0.674 RESID 372 (R): 0.658 -0.210 1.019 0.582 0.111 -0.246 RESID 373 (Q): 1.130 -0.006 0.202 -0.334 -0.029 0.564 RESID 374 (L): -0.891 -0.075 -0.420 0.475 0.613 -0.566 RESID 375 (Y): -1.704 -0.510 -0.011 1.875 0.312 -0.072 RESID 376 (S): 0.756 0.186 -0.168 0.455 -0.409 0.291 RESID 377 (L): 0.001 0.291 0.496 -0.854 -0.794 -0.337 RESID 378 (I): -6.152 0.292 -1.922 -1.165 1.039 -0.560 RESID 379 (G): -0.732 ----- 0.940 -0.346 ----- 0.619 RESID 380 (Y): -6.135 0.222 ----- -0.682 -3.279 -1.125 RESID 381 (A): ----- ----- 2.898 2.910 -1.055 ----- RESID 382 (S): -1.580 ----- -1.692 0.980 -0.874 0.656 RESID 383 (L): 2.038 -0.575 -0.556 0.850 -0.532 -1.067 RESID 384 (R): -3.937 -0.252 -0.373 -0.214 -0.343 -0.271 RESID 385 (L): 7.551 0.260 1.361 0.996 1.901 0.404 RESID 386 (H): 8.104 0.408 -2.222 1.486 -1.257 1.525 RESID 387 (Y): 0.559 0.416 0.983 0.175 -0.547 0.229 RESID 388 (V): 0.542 -0.211 0.318 1.242 0.401 0.756 RESID 389 (T): 1.444 -0.553 -0.472 1.106 -0.825 0.640 RESID 390 (V): 1.736 0.058 0.191 -1.179 -0.159 0.070 RESID 391 (K): 2.974 -0.126 0.089 1.114 -0.341 0.238 RESID 392 (K): 8.622 -0.159 ----- 1.307 -0.022 0.356 RESID 393 (P): ----- ----- 0.403 -0.041 0.933 ----- RESID 394 (T): -1.549 0.224 0.748 -0.792 0.996 0.174 RESID 395 (A): -3.690 0.565 0.552 0.441 0.574 -0.103 RESID 396 (V): -3.344 0.029 1.937 -1.663 0.807 -0.390 RESID 397 (D): 0.165 -0.045 ----- -0.149 -2.011 -0.603 RESID 398 (P): ----- ----- -0.601 0.710 1.102 ----- RESID 399 (N): 1.041 -0.270 -0.069 2.173 -1.475 -0.081 RESID 400 (S): -0.096 -0.141 0.333 0.225 0.341 -0.198 RESID 401 (I): -3.185 0.767 0.980 0.626 -0.249 -0.592 RESID 402 (V): 4.079 -0.257 -0.146 -0.260 -0.573 0.257 RESID 403 (E): -0.819 -0.023 -0.747 -0.645 0.897 0.283 RESID 404 (C): -2.099 -0.723 -1.703 -0.396 1.151 0.239 RESID 405 (R): 3.167 0.466 -0.155 0.021 3.954 0.998 RESID 406 (V): -2.571 0.313 2.175 -0.319 -1.220 -0.073 RESID 407 (G): -2.641 ----- -0.440 0.441 ----- -0.651 RESID 408 (D): -2.553 -0.017 -0.127 -0.200 -1.565 -0.093 RESID 409 (G): -0.280 ----- 0.349 -1.184 ----- -0.243 RESID 410 (T): 5.694 -0.481 -0.143 5.136 -2.539 0.775 RESID 411 (V): 3.173 -0.119 0.414 1.073 -0.095 0.072 RESID 412 (L): 1.644 -0.448 0.906 0.197 0.897 0.823 RESID 413 (G): -2.352 ----- -2.255 0.930 ----- -0.563 RESID 414 (T): 2.779 0.327 -0.087 0.596 -0.912 0.250 RESID 415 (G): 2.119 ----- -0.917 -0.033 ----- 0.689 RESID 416 (V): -1.511 0.551 1.127 -1.135 -0.780 -0.378 RESID 417 (G): -1.097 ----- -0.399 0.608 ----- -0.122 RESID 418 (R): -0.295 0.402 -0.787 -0.528 -0.509 0.133 RESID 419 (N): -3.521 -0.191 -0.793 -0.390 -0.357 -0.318 RESID 420 (I): -1.670 -0.267 0.747 0.776 0.185 -0.142 RESID 421 (K): 2.409 -0.302 1.184 0.547 -0.032 0.024 RESID 422 (I): 0.155 0.009 -2.370 0.359 1.642 0.363 RESID 423 (A): -0.589 -0.568 -0.205 0.400 -0.027 0.127 RESID 424 (G): -3.668 ----- -1.005 0.417 ----- 0.459 RESID 425 (I): -0.581 0.050 0.685 -0.307 -0.219 -1.118 RESID 426 (R): -1.441 0.276 -0.295 -0.278 -0.688 0.119 RESID 427 (A): 2.402 -0.264 0.164 0.634 -0.109 -0.116 RESID 428 (A): -1.704 0.071 -0.675 -0.214 -0.432 -0.888 RESID 429 (E): -0.439 -0.190 0.868 0.124 0.275 0.342 RESID 430 (N): -1.292 0.167 0.886 -0.185 0.276 -0.135 RESID 431 (A): 5.212 -0.041 -1.196 0.801 0.703 -0.285 RESID 432 (L): -4.624 -0.178 -0.370 -0.354 0.204 -0.020 RESID 433 (R): -0.934 0.072 0.170 0.870 1.431 -1.053 RESID 434 (D): -0.920 0.083 -0.884 -2.174 -0.686 0.077 RESID 435 (K): -4.544 -0.059 0.462 -0.719 -0.336 -0.446 RESID 436 (K): -0.990 0.215 0.376 -0.590 0.580 -0.388 RESID 437 (M): 6.258 0.152 0.149 0.543 0.709 0.010 RESID 438 (L): -3.777 0.075 0.732 -1.373 0.826 0.378 RESID 439 (D): 0.414 -0.078 -0.816 0.451 0.672 -0.336 RESID 440 (F): -2.342 -0.071 1.301 0.114 -0.439 0.009 RESID 441 (Y): -1.360 -0.232 0.047 3.541 0.902 -0.609 RESID 442 (A): 3.360 0.139 1.735 0.273 0.102 0.097 RESID 443 (K): 1.193 0.112 -0.150 -0.032 0.643 -0.029 RESID 444 (Q): 1.260 0.095 0.851 0.041 0.235 -0.415 RESID 445 (R): 0.846 0.149 -0.856 1.398 0.415 0.071 RESID 446 (A): -0.051 -0.087 -2.228 -0.237 -0.141 -0.139 RESID 447 (A): -0.265 -0.289 0.785 1.890 0.662 -0.177 RESID 448 (I): 2.125 0.419 ----- -0.786 1.106 0.092 RESID 449 (P): ----- ----- 0.520 -0.185 1.510 ----- RESID 450 (R): 0.086 0.409 1.661 -1.079 1.544 -0.436 RESID 451 (S): -1.971 0.182 0.645 0.256 0.211 -0.160 RESID 452 (E): 2.820 0.347 -0.591 -1.943 0.922 -0.159 DATA CS_STAT_INFO N RMS: 2.971 ppm Count: 83 Average Difference: -0.015 +/- 2.989 ppm DATA CS_STAT_INFO HA RMS: 0.344 ppm Count: 89 Average Difference: 0.012 +/- 0.345 ppm DATA CS_STAT_INFO C RMS: 1.023 ppm Count: 84 Average Difference: -0.096 +/- 1.024 ppm DATA CS_STAT_INFO CA RMS: 1.142 ppm Count: 88 Average Difference: -0.243 +/- 1.122 ppm DATA CS_STAT_INFO CB RMS: 1.056 ppm Count: 81 Average Difference: -0.071 +/- 1.060 ppm DATA CS_STAT_INFO HN RMS: 0.487 ppm Count: 83 Average Difference: 0.031 +/- 0.489 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 365 (S): C 174.340 174.340 174.536 -0.196 RESID 365 (S): CA 58.460 58.460 58.971 -0.511 RESID 365 (S): CB 63.780 63.780 63.873 -0.093 RESID 366 (L): N 124.110 124.110 120.259 3.851 RESID 366 (L): HA 4.430 4.430 4.670 -0.240 RESID 366 (L): C 176.490 176.490 176.581 -0.091 RESID 366 (L): CA 55.810 55.810 53.604 2.206 RESID 366 (L): CB 43.060 43.060 43.368 -0.308 RESID 366 (L): H 8.320 8.320 7.409 0.911 RESID 367 (D): N 122.580 122.580 119.038 3.542 RESID 367 (D): HA 4.710 4.710 4.719 -0.009 RESID 367 (D): C 176.160 176.160 176.415 -0.255 RESID 367 (D): CA 53.960 53.960 54.470 -0.510 RESID 367 (D): CB 40.420 40.420 41.322 -0.902 RESID 367 (D): H 8.440 8.440 8.984 -0.544 RESID 368 (M): N 121.430 121.430 117.282 4.148 RESID 368 (M): HA 4.420 4.420 4.635 -0.215 RESID 368 (M): C 176.420 176.420 176.289 0.131 RESID 368 (M): CA 55.440 55.440 57.055 -1.615 RESID 368 (M): CB 31.950 31.950 33.814 -1.864 RESID 368 (M): H 8.260 8.260 8.456 -0.196 RESID 369 (N): N 118.940 118.940 117.623 1.317 RESID 369 (N): HA 4.710 4.710 5.006 -0.296 RESID 369 (N): C 176.220 176.220 174.506 1.714 RESID 369 (N): CA 52.850 52.850 52.887 -0.037 RESID 369 (N): CB 39.300 39.300 39.882 -0.582 RESID 369 (N): H 8.250 8.250 8.134 0.116 RESID 370 (A): N 122.770 122.770 126.361 -3.591 RESID 370 (A): HA 3.970 3.970 4.114 -0.144 RESID 370 (A): C 179.140 179.140 178.099 1.041 RESID 370 (A): CA 56.390 56.390 54.931 1.459 RESID 370 (A): CB 20.180 20.180 19.189 0.991 RESID 370 (A): H 8.310 8.310 8.346 -0.036 RESID 371 (K): N 114.270 114.270 119.684 -5.414 RESID 371 (K): HA 3.870 3.870 4.255 -0.385 RESID 371 (K): C 180.460 180.460 178.614 1.846 RESID 371 (K): CA 60.260 60.260 58.618 1.642 RESID 371 (K): CB 32.080 32.080 31.448 0.632 RESID 371 (K): H 7.920 7.920 8.427 -0.507 RESID 372 (R): N 121.090 121.090 120.241 0.849 RESID 372 (R): HA 4.090 4.090 4.323 -0.233 RESID 372 (R): C 179.210 179.210 178.208 1.002 RESID 372 (R): CA 59.110 59.110 58.670 0.440 RESID 372 (R): CB 29.810 29.810 29.712 0.098 RESID 372 (R): H 7.630 7.630 8.240 -0.610 RESID 373 (Q): N 121.420 121.420 120.300 1.120 RESID 373 (Q): HA 4.070 4.070 4.092 -0.022 RESID 373 (Q): C 178.770 178.770 178.607 0.163 RESID 373 (Q): CA 58.850 58.850 59.043 -0.193 RESID 373 (Q): CB 28.470 28.470 28.565 -0.095 RESID 373 (Q): H 8.500 8.500 8.111 0.389 RESID 374 (L): N 119.830 119.830 120.670 -0.840 RESID 374 (L): HA 4.030 4.030 4.116 -0.086 RESID 374 (L): C 178.010 178.010 178.263 -0.253 RESID 374 (L): CA 58.720 58.720 58.134 0.586 RESID 374 (L): CB 42.000 42.000 41.656 0.344 RESID 374 (L): H 8.380 8.380 9.016 -0.636 RESID 375 (Y): N 118.100 118.100 119.768 -1.668 RESID 375 (Y): HA 3.550 3.550 4.074 -0.524 RESID 375 (Y): C 178.640 178.640 178.337 0.303 RESID 375 (Y): CA 62.430 62.430 60.210 2.220 RESID 375 (Y): CB 38.090 38.090 37.735 0.355 RESID 375 (Y): H 7.860 7.860 7.949 -0.089 RESID 376 (S): N 114.880 114.880 114.500 0.380 RESID 376 (S): HA 4.240 4.240 4.120 0.120 RESID 376 (S): C 175.730 175.730 176.239 -0.509 RESID 376 (S): CA 61.560 61.560 60.962 0.598 RESID 376 (S): CB 62.850 62.850 63.219 -0.369 RESID 376 (S): H 8.450 8.450 8.091 0.359 RESID 377 (L): N 120.780 120.780 121.549 -0.769 RESID 377 (L): HA 4.310 4.310 4.004 0.306 RESID 377 (L): C 178.480 178.480 178.729 -0.249 RESID 377 (L): CA 57.290 57.290 58.247 -0.957 RESID 377 (L): CB 41.650 41.650 42.459 -0.809 RESID 377 (L): H 7.540 7.540 7.957 -0.417 RESID 378 (I): N 106.340 106.340 113.293 -6.953 RESID 378 (I): HA 4.550 4.550 3.937 0.613 RESID 378 (I): C 174.800 174.800 175.822 -1.022 RESID 378 (I): CA 60.650 60.650 61.345 -0.695 RESID 378 (I): CB 41.060 41.060 39.489 1.571 RESID 378 (I): H 7.430 7.430 8.143 -0.713 RESID 379 (G): N 108.400 108.400 108.666 -0.266 RESID 379 (G): C 173.710 173.710 173.217 0.493 RESID 379 (G): CA 45.810 45.810 45.920 -0.110 RESID 379 (G): H 8.210 8.210 7.626 0.584 RESID 380 (Y): N 115.480 115.480 123.687 -8.207 RESID 380 (Y): HA 4.650 4.650 4.652 -0.002 RESID 380 (Y): CA 56.490 56.490 56.560 -0.070 RESID 380 (Y): CB 38.090 38.090 40.236 -2.146 RESID 380 (Y): H 6.680 6.680 7.422 -0.742 RESID 381 (A): C 180.600 180.600 178.813 1.787 RESID 381 (A): CA 57.100 57.100 54.099 3.001 RESID 381 (A): CB 18.230 18.230 18.998 -0.768 RESID 382 (S): N 110.810 110.810 113.817 -3.007 RESID 382 (S): C 174.270 174.270 175.246 -0.976 RESID 382 (S): CA 60.100 60.100 58.584 1.516 RESID 382 (S): CB 62.480 62.480 63.124 -0.644 RESID 382 (S): H 8.660 8.660 8.398 0.262 RESID 383 (L): N 124.270 124.270 122.213 2.057 RESID 383 (L): HA 3.780 3.780 4.386 -0.606 RESID 383 (L): C 176.420 176.420 176.082 0.338 RESID 383 (L): CA 55.810 55.810 53.608 2.202 RESID 383 (L): CB 41.350 41.350 40.531 0.819 RESID 383 (L): H 6.850 6.850 8.017 -1.167 RESID 384 (R): N 113.910 113.910 122.429 -8.519 RESID 384 (R): HA 3.800 3.800 4.102 -0.302 RESID 384 (R): C 174.870 174.870 175.588 -0.718 RESID 384 (R): CA 56.520 56.520 56.322 0.198 RESID 384 (R): CB 27.490 27.490 28.492 -1.002 RESID 384 (R): H 7.520 7.520 7.401 0.119 RESID 385 (L): N 124.270 124.270 121.908 2.362 RESID 385 (L): HA 4.730 4.730 4.828 -0.098 RESID 385 (L): C 177.320 177.320 176.705 0.615 RESID 385 (L): CA 55.810 55.810 54.245 1.565 RESID 385 (L): CB 42.830 42.830 42.388 0.442 RESID 385 (L): H 8.450 8.450 8.202 0.248 RESID 386 (H): N 125.850 125.850 119.807 6.043 RESID 386 (H): HA 4.860 4.860 4.473 0.387 RESID 386 (H): C 170.390 170.390 172.536 -2.146 RESID 386 (H): CA 55.440 55.440 54.642 0.798 RESID 386 (H): CB 30.370 30.370 33.859 -3.489 RESID 386 (H): H 9.500 9.500 8.645 0.855 RESID 387 (Y): N 118.860 118.860 119.538 -0.678 RESID 387 (Y): HA 5.080 5.080 4.887 0.193 RESID 387 (Y): C 176.120 176.120 174.658 1.462 RESID 387 (Y): CA 57.240 57.240 56.299 0.941 RESID 387 (Y): CB 39.280 39.280 39.761 -0.481 RESID 387 (Y): H 8.590 8.590 7.475 1.115 RESID 388 (V): N 124.730 124.730 125.713 -0.983 RESID 388 (V): HA 4.320 4.320 4.568 -0.248 RESID 388 (V): C 175.100 175.100 174.502 0.598 RESID 388 (V): CA 61.030 61.030 59.481 1.549 RESID 388 (V): CB 35.730 35.730 34.693 1.037 RESID 388 (V): H 9.240 9.240 9.125 0.115 RESID 389 (T): N 126.440 126.440 125.645 0.795 RESID 389 (T): HA 4.320 4.320 4.831 -0.511 RESID 389 (T): C 174.200 174.200 174.865 -0.665 RESID 389 (T): CA 62.910 62.910 62.416 0.494 RESID 389 (T): CB 67.860 67.860 68.675 -0.815 RESID 389 (T): H 9.170 9.170 8.627 0.543 RESID 390 (V): N 127.280 127.280 123.272 4.008 RESID 390 (V): HA 4.150 4.150 4.166 -0.016 RESID 390 (V): C 175.790 175.790 175.411 0.379 RESID 390 (V): CA 62.600 62.600 63.594 -0.994 RESID 390 (V): CB 32.330 32.330 32.416 -0.086 RESID 390 (V): H 8.640 8.640 8.875 -0.235 RESID 391 (K): N 121.760 121.760 119.115 2.645 RESID 391 (K): HA 4.540 4.540 4.599 -0.059 RESID 391 (K): C 174.530 174.530 174.350 0.180 RESID 391 (K): CA 56.500 56.500 55.215 1.285 RESID 391 (K): CB 35.730 35.730 35.860 -0.130 RESID 391 (K): H 7.790 7.790 7.586 0.204 RESID 392 (K): N 127.760 127.760 119.431 8.329 RESID 392 (K): HA 4.540 4.540 4.722 -0.182 RESID 392 (K): CA 54.330 54.330 53.088 1.242 RESID 392 (K): CB 32.270 32.270 32.100 0.170 RESID 392 (K): H 8.670 8.670 8.244 0.426 RESID 393 (P): C 176.520 176.520 176.056 0.464 RESID 393 (P): CA 63.300 63.300 63.345 -0.045 RESID 393 (P): CB 32.440 32.440 31.699 0.741 RESID 394 (T): N 113.260 113.260 115.536 -2.276 RESID 394 (T): HA 4.660 4.660 4.456 0.204 RESID 394 (T): C 175.030 175.030 174.224 0.806 RESID 394 (T): CA 59.520 59.520 59.543 -0.023 RESID 394 (T): CB 72.590 72.590 71.376 1.214 RESID 394 (T): H 8.280 8.280 8.157 0.123 RESID 395 (A): N 121.360 121.360 125.992 -4.632 RESID 395 (A): HA 4.700 4.700 4.141 0.559 RESID 395 (A): C 179.470 179.470 179.013 0.457 RESID 395 (A): CA 54.780 54.780 54.533 0.246 RESID 395 (A): CB 18.550 18.550 18.442 0.108 RESID 395 (A): H 8.580 8.580 8.602 -0.022 RESID 396 (V): N 109.710 109.710 113.527 -3.817 RESID 396 (V): HA 4.080 4.080 3.999 0.081 RESID 396 (V): C 177.520 177.520 176.333 1.187 RESID 396 (V): CA 62.400 62.400 63.697 -1.297 RESID 396 (V): CB 32.450 32.450 32.099 0.351 RESID 396 (V): H 7.310 7.310 7.532 -0.222 RESID 397 (D): N 119.200 119.200 120.534 -1.334 RESID 397 (D): HA 5.000 5.000 5.032 -0.032 RESID 397 (D): CA 52.100 52.100 52.211 -0.111 RESID 397 (D): CB 41.540 41.540 42.991 -1.451 RESID 397 (D): H 7.260 7.260 7.957 -0.697 RESID 398 (P): C 175.030 175.030 175.383 -0.353 RESID 398 (P): CA 63.300 63.300 62.440 0.860 RESID 398 (P): CB 31.360 31.360 30.340 1.020 RESID 399 (N): N 118.240 118.240 116.482 1.758 RESID 399 (N): HA 4.650 4.650 4.856 -0.206 RESID 399 (N): C 174.140 174.140 174.071 0.069 RESID 399 (N): CA 54.110 54.110 52.006 2.104 RESID 399 (N): CB 40.760 40.760 41.889 -1.129 RESID 399 (N): H 7.990 7.990 8.031 -0.041 RESID 400 (S): N 115.380 115.380 115.280 0.100 RESID 400 (S): HA 4.700 4.700 4.864 -0.164 RESID 400 (S): C 172.780 172.780 172.424 0.356 RESID 400 (S): CA 56.480 56.480 56.487 -0.007 RESID 400 (S): CB 65.720 65.720 65.348 0.372 RESID 400 (S): H 8.710 8.710 8.395 0.315 RESID 401 (I): N 120.820 120.820 123.668 -2.848 RESID 401 (I): HA 5.110 5.110 4.305 0.805 RESID 401 (I): C 175.590 175.590 174.219 1.371 RESID 401 (I): CA 60.770 60.770 60.826 -0.056 RESID 401 (I): CB 40.680 40.680 41.737 -1.057 RESID 401 (I): H 8.220 8.220 8.921 -0.701 RESID 402 (V): N 128.350 128.350 125.889 2.461 RESID 402 (V): HA 4.980 4.980 5.179 -0.199 RESID 402 (V): C 174.340 174.340 174.221 0.119 RESID 402 (V): CA 59.960 59.960 60.475 -0.515 RESID 402 (V): CB 36.210 36.210 36.698 -0.488 RESID 402 (V): H 9.060 9.060 9.011 0.049 RESID 403 (E): N 123.280 123.280 123.338 -0.058 RESID 403 (E): HA 4.980 4.980 5.012 -0.032 RESID 403 (E): C 174.830 174.830 175.444 -0.614 RESID 403 (E): CA 53.820 53.820 54.267 -0.447 RESID 403 (E): CB 33.200 33.200 32.704 0.496 RESID 403 (E): H 9.110 9.110 9.233 -0.123 RESID 404 (C): N 123.780 123.780 124.641 -0.861 RESID 404 (C): HA 4.080 4.080 5.029 -0.949 RESID 404 (C): C 173.370 173.370 174.896 -1.526 RESID 404 (C): CA 57.970 57.970 58.341 -0.371 RESID 404 (C): CB 26.890 26.890 27.627 -0.737 RESID 404 (C): H 8.900 8.900 8.820 0.080 RESID 405 (R): N 128.100 128.100 124.913 3.187 RESID 405 (R): HA 5.400 5.400 4.511 0.889 RESID 405 (R): C 174.830 174.830 175.285 -0.455 RESID 405 (R): CA 54.360 54.360 55.312 -0.952 RESID 405 (R): CB 35.440 35.440 31.311 4.128 RESID 405 (R): H 8.840 8.840 8.183 0.657 RESID 406 (V): N 109.230 109.230 113.112 -3.882 RESID 406 (V): HA 4.770 4.770 4.587 0.183 RESID 406 (V): C 179.040 179.040 176.969 2.071 RESID 406 (V): CA 59.890 59.890 60.519 -0.629 RESID 406 (V): CB 33.380 33.380 35.491 -2.111 RESID 406 (V): H 7.680 7.680 8.110 -0.430 RESID 407 (G): N 108.330 108.330 108.933 -0.603 RESID 407 (G): C 174.570 174.570 175.035 -0.465 RESID 407 (G): CA 48.020 48.020 47.569 0.451 RESID 407 (G): H 8.440 8.440 8.664 -0.224 RESID 408 (D): N 118.580 118.580 120.247 -1.667 RESID 408 (D): HA 4.570 4.570 4.571 -0.001 RESID 408 (D): C 176.990 176.990 177.614 -0.624 RESID 408 (D): CA 54.140 54.140 54.258 -0.118 RESID 408 (D): CB 39.680 39.680 40.137 -0.457 RESID 408 (D): H 7.920 7.920 7.689 0.231 RESID 409 (G): N 108.240 108.240 108.424 -0.184 RESID 409 (G): C 174.070 174.070 174.097 -0.027 RESID 409 (G): CA 44.930 44.930 45.899 -0.969 RESID 409 (G): H 8.370 8.370 8.531 -0.161 RESID 410 (T): N 119.570 119.570 115.642 3.928 RESID 410 (T): HA 3.990 3.990 4.396 -0.406 RESID 410 (T): C 173.110 173.110 174.186 -1.076 RESID 410 (T): CA 65.630 65.630 61.248 4.381 RESID 410 (T): CB 68.420 68.420 70.286 -1.866 RESID 410 (T): H 8.090 8.090 7.514 0.576 RESID 411 (V): N 127.040 127.040 127.025 0.015 RESID 411 (V): HA 4.020 4.020 3.773 0.247 RESID 411 (V): C 176.390 176.390 175.655 0.735 RESID 411 (V): CA 62.690 62.690 63.691 -1.001 RESID 411 (V): CB 32.230 32.230 31.303 0.927 RESID 411 (V): H 8.460 8.460 8.654 -0.194 RESID 412 (L): N 128.380 128.380 129.025 -0.645 RESID 412 (L): HA 4.350 4.350 4.303 0.047 RESID 412 (L): C 177.350 177.350 176.070 1.280 RESID 412 (L): CA 55.620 55.620 56.287 -0.667 RESID 412 (L): CB 43.140 43.140 42.828 0.312 RESID 412 (L): H 9.260 9.260 8.045 1.215 RESID 413 (G): N 102.380 102.380 101.484 0.896 RESID 413 (G): C 170.790 170.790 172.802 -2.012 RESID 413 (G): CA 45.240 45.240 44.829 0.411 RESID 413 (G): H 7.250 7.250 7.901 -0.651 RESID 414 (T): N 118.690 118.690 115.740 2.950 RESID 414 (T): HA 5.080 5.080 4.851 0.229 RESID 414 (T): C 173.080 173.080 173.885 -0.805 RESID 414 (T): CA 62.770 62.770 62.020 0.750 RESID 414 (T): CB 70.650 70.650 72.279 -1.629 RESID 414 (T): H 8.610 8.610 8.239 0.371 RESID 415 (G): N 115.550 115.550 112.494 3.056 RESID 415 (G): C 170.690 170.690 171.513 -0.823 RESID 415 (G): CA 44.020 44.020 45.519 -1.499 RESID 415 (G): H 9.510 9.510 9.251 0.259 RESID 416 (V): N 119.950 119.950 120.986 -1.036 RESID 416 (V): HA 5.310 5.310 4.639 0.671 RESID 416 (V): C 176.260 176.260 176.000 0.260 RESID 416 (V): CA 59.760 59.760 60.493 -0.733 RESID 416 (V): CB 34.900 34.900 34.453 0.447 RESID 416 (V): H 8.000 8.000 8.452 -0.452 RESID 417 (G): N 109.190 109.190 112.609 -3.419 RESID 417 (G): C 172.910 172.910 174.167 -1.257 RESID 417 (G): CA 45.540 45.540 43.975 1.565 RESID 417 (G): H 8.340 8.340 8.264 0.076 RESID 418 (R): N 118.580 118.580 119.563 -0.983 RESID 418 (R): HA 4.370 4.370 3.934 0.436 RESID 418 (R): C 175.000 175.000 175.427 -0.427 RESID 418 (R): CA 57.990 57.990 58.073 -0.083 RESID 418 (R): CB 30.010 30.010 30.302 -0.292 RESID 418 (R): H 8.800 8.800 8.646 0.154 RESID 419 (N): N 110.790 110.790 114.498 -3.708 RESID 419 (N): HA 4.660 4.660 4.921 -0.261 RESID 419 (N): C 174.770 174.770 175.471 -0.701 RESID 419 (N): CA 51.780 51.780 51.851 -0.071 RESID 419 (N): CB 40.890 40.890 41.214 -0.324 RESID 419 (N): H 7.320 7.320 7.600 -0.280 RESID 420 (I): N 118.080 118.080 122.951 -4.871 RESID 420 (I): HA 3.680 3.680 3.667 0.013 RESID 420 (I): C 178.110 178.110 177.798 0.312 RESID 420 (I): CA 64.520 64.520 65.874 -1.353 RESID 420 (I): CB 38.370 38.370 37.878 0.492 RESID 420 (I): H 8.400 8.400 8.595 -0.195 RESID 421 (K): N 124.600 124.600 121.041 3.559 RESID 421 (K): HA 3.960 3.960 3.968 -0.008 RESID 421 (K): C 179.240 179.240 178.297 0.943 RESID 421 (K): CA 59.780 59.780 59.286 0.494 RESID 421 (K): CB 31.530 31.530 31.230 0.300 RESID 421 (K): H 8.090 8.090 8.203 -0.113 RESID 422 (I): N 119.330 119.330 118.508 0.822 RESID 422 (I): HA 3.730 3.730 3.670 0.060 RESID 422 (I): C 175.560 175.560 177.983 -2.423 RESID 422 (I): CA 63.350 63.350 63.141 0.209 RESID 422 (I): CB 38.010 38.010 36.388 1.622 RESID 422 (I): H 8.470 8.470 7.980 0.490 RESID 423 (A): N 121.950 121.950 123.397 -1.447 RESID 423 (A): HA 3.600 3.600 3.951 -0.351 RESID 423 (A): C 179.340 179.340 179.590 -0.250 RESID 423 (A): CA 55.940 55.940 55.524 0.416 RESID 423 (A): CB 18.210 18.210 18.278 -0.068 RESID 423 (A): H 8.030 8.030 8.617 -0.587 RESID 424 (G): N 104.130 104.130 107.532 -3.402 RESID 424 (G): C 175.060 175.060 176.094 -1.034 RESID 424 (G): CA 47.320 47.320 47.104 0.216 RESID 424 (G): H 8.000 8.000 8.715 -0.715 RESID 425 (I): N 122.450 122.450 123.292 -0.842 RESID 425 (I): HA 3.520 3.520 3.437 0.083 RESID 425 (I): C 178.340 178.340 177.803 0.537 RESID 425 (I): CA 65.450 65.450 66.131 -0.681 RESID 425 (I): CB 37.460 37.460 37.608 -0.148 RESID 425 (I): H 7.600 7.600 8.731 -1.131 RESID 426 (R): N 118.170 118.170 119.799 -1.629 RESID 426 (R): HA 4.100 4.100 3.858 0.242 RESID 426 (R): C 178.540 178.540 178.762 -0.222 RESID 426 (R): CA 59.480 59.480 59.639 -0.159 RESID 426 (R): CB 29.490 29.490 30.073 -0.583 RESID 426 (R): H 8.300 8.300 8.311 -0.011 RESID 427 (A): N 124.330 124.330 121.143 3.187 RESID 427 (A): HA 3.720 3.720 4.146 -0.426 RESID 427 (A): C 179.140 179.140 179.427 -0.287 RESID 427 (A): CA 55.920 55.920 55.081 0.839 RESID 427 (A): CB 18.220 18.220 18.211 0.009 RESID 427 (A): H 8.240 8.240 8.556 -0.316 RESID 428 (A): N 120.240 120.240 120.849 -0.609 RESID 428 (A): HA 4.130 4.130 3.872 0.258 RESID 428 (A): C 179.370 179.370 179.696 -0.326 RESID 428 (A): CA 55.020 55.020 55.253 -0.233 RESID 428 (A): CB 17.630 17.630 18.137 -0.507 RESID 428 (A): H 7.720 7.720 8.569 -0.849 RESID 429 (E): N 117.580 117.580 118.637 -1.057 RESID 429 (E): HA 3.800 3.800 3.872 -0.072 RESID 429 (E): C 179.570 179.570 178.595 0.975 RESID 429 (E): CA 59.790 59.790 59.709 0.081 RESID 429 (E): CB 29.950 29.950 29.704 0.246 RESID 429 (E): H 8.730 8.730 8.428 0.302 RESID 430 (N): N 117.240 117.240 118.737 -1.497 RESID 430 (N): HA 4.530 4.530 4.314 0.216 RESID 430 (N): C 178.710 178.710 177.496 1.214 RESID 430 (N): CA 56.220 56.220 56.700 -0.480 RESID 430 (N): CB 38.690 38.690 38.407 0.283 RESID 430 (N): H 8.260 8.260 8.568 -0.308 RESID 431 (A): N 126.170 126.170 120.669 5.501 RESID 431 (A): HA 4.200 4.200 4.207 -0.007 RESID 431 (A): C 178.970 178.970 178.281 0.689 RESID 431 (A): CA 55.360 55.360 54.248 1.112 RESID 431 (A): CB 19.410 19.410 18.542 0.868 RESID 431 (A): H 8.160 8.160 8.082 0.078 RESID 432 (L): N 114.310 114.310 116.712 -2.402 RESID 432 (L): HA 3.960 3.960 4.253 -0.293 RESID 432 (L): C 177.480 177.480 178.217 -0.737 RESID 432 (L): CA 56.770 56.770 56.660 0.110 RESID 432 (L): CB 42.260 42.260 42.232 0.028 RESID 432 (L): H 7.980 7.980 7.201 0.779 RESID 433 (R): N 115.000 115.000 118.182 -3.182 RESID 433 (R): HA 4.190 4.190 4.098 0.092 RESID 433 (R): C 176.650 176.650 177.087 -0.437 RESID 433 (R): CA 56.970 56.970 56.739 0.232 RESID 433 (R): CB 30.880 30.880 29.849 1.030 RESID 433 (R): H 7.250 7.250 8.289 -1.039 RESID 434 (D): N 120.660 120.660 121.126 -0.466 RESID 434 (D): HA 4.790 4.790 4.679 0.111 RESID 434 (D): C 175.060 175.060 176.818 -1.758 RESID 434 (D): CA 52.350 52.350 54.804 -2.454 RESID 434 (D): CB 39.590 39.590 40.491 -0.901 RESID 434 (D): H 7.700 7.700 7.642 0.058 RESID 435 (K): N 122.980 122.980 125.274 -2.294 RESID 435 (K): HA 3.890 3.890 3.921 -0.031 RESID 435 (K): C 178.510 178.510 177.973 0.537 RESID 435 (K): CA 59.480 59.480 59.720 -0.240 RESID 435 (K): CB 32.430 32.430 32.230 0.200 RESID 435 (K): H 7.840 7.840 8.174 -0.334 RESID 436 (K): N 118.400 118.400 120.007 -1.607 RESID 436 (K): HA 4.140 4.140 4.035 0.105 RESID 436 (K): C 179.540 179.540 179.166 0.374 RESID 436 (K): CA 59.230 59.230 59.412 -0.182 RESID 436 (K): CB 32.180 32.180 31.820 0.360 RESID 436 (K): H 8.180 8.180 8.284 -0.104 RESID 437 (M): N 121.870 121.870 116.770 5.100 RESID 437 (M): HA 4.280 4.280 4.004 0.276 RESID 437 (M): C 178.410 178.410 178.285 0.125 RESID 437 (M): CA 58.080 58.080 58.335 -0.255 RESID 437 (M): CB 31.590 31.590 32.230 -0.640 RESID 437 (M): H 7.560 7.560 7.510 0.050 RESID 438 (L): N 119.120 119.120 121.626 -2.506 RESID 438 (L): HA 4.060 4.060 4.059 0.001 RESID 438 (L): C 179.670 179.670 179.115 0.555 RESID 438 (L): CA 58.220 58.220 58.145 0.075 RESID 438 (L): CB 41.910 41.910 40.457 1.453 RESID 438 (L): H 8.230 8.230 7.625 0.605 RESID 439 (D): N 118.070 118.070 118.276 -0.206 RESID 439 (D): HA 4.360 4.360 4.388 -0.028 RESID 439 (D): C 178.110 178.110 178.927 -0.817 RESID 439 (D): CA 57.430 57.430 57.492 -0.062 RESID 439 (D): CB 41.390 41.390 40.881 0.509 RESID 439 (D): H 8.170 8.170 8.669 -0.499 RESID 440 (F): N 119.700 119.700 121.855 -2.155 RESID 440 (F): HA 4.060 4.060 4.141 -0.081 RESID 440 (F): C 178.610 178.610 177.232 1.378 RESID 440 (F): CA 61.840 61.840 61.904 -0.064 RESID 440 (F): CB 38.680 38.680 39.031 -0.350 RESID 440 (F): H 7.710 7.710 7.666 0.044 RESID 441 (Y): N 117.670 117.670 119.211 -1.541 RESID 441 (Y): HA 4.080 4.080 4.124 -0.044 RESID 441 (Y): C 178.510 178.510 178.422 0.088 RESID 441 (Y): CA 63.310 63.310 61.490 1.820 RESID 441 (Y): CB 38.200 38.200 37.304 0.896 RESID 441 (Y): H 8.290 8.290 8.523 -0.233 RESID 442 (A): N 124.830 124.830 121.169 3.661 RESID 442 (A): HA 4.180 4.180 4.079 0.101 RESID 442 (A): C 181.130 181.130 179.408 1.722 RESID 442 (A): CA 55.930 55.930 55.640 0.290 RESID 442 (A): CB 18.220 18.220 18.153 0.067 RESID 442 (A): H 9.030 9.030 9.090 -0.060 RESID 443 (K): N 119.030 119.030 118.593 0.437 RESID 443 (K): HA 3.960 3.960 3.858 0.102 RESID 443 (K): C 179.040 179.040 179.098 -0.058 RESID 443 (K): CA 59.040 59.040 59.268 -0.228 RESID 443 (K): CB 32.370 32.370 31.971 0.399 RESID 443 (K): H 7.830 7.830 7.823 0.007 RESID 444 (Q): N 119.520 119.520 118.298 1.222 RESID 444 (Q): HA 3.970 3.970 3.877 0.093 RESID 444 (Q): C 178.210 178.210 178.594 -0.384 RESID 444 (Q): CA 58.470 58.470 58.921 -0.451 RESID 444 (Q): CB 28.910 28.910 28.642 0.268 RESID 444 (Q): H 7.520 7.520 8.327 -0.807 RESID 445 (R): N 119.400 119.400 120.556 -1.156 RESID 445 (R): HA 3.990 3.990 3.858 0.132 RESID 445 (R): C 177.580 177.580 178.433 -0.853 RESID 445 (R): CA 59.490 59.490 58.566 0.924 RESID 445 (R): CB 29.770 29.770 29.222 0.548 RESID 445 (R): H 8.090 8.090 8.372 -0.282 RESID 446 (A): N 119.780 119.780 118.693 1.087 RESID 446 (A): HA 4.100 4.100 4.138 -0.038 RESID 446 (A): C 175.460 175.460 177.516 -2.056 RESID 446 (A): CA 53.520 53.520 53.355 0.165 RESID 446 (A): CB 18.500 18.500 18.863 -0.363 RESID 446 (A): H 7.510 7.510 7.679 -0.169 RESID 447 (A): N 119.620 119.620 120.369 -0.749 RESID 447 (A): HA 4.230 4.230 4.402 -0.172 RESID 447 (A): C 177.420 177.420 177.184 0.236 RESID 447 (A): CA 52.270 52.270 51.575 0.695 RESID 447 (A): CB 19.090 19.090 18.389 0.701 RESID 447 (A): H 7.310 7.310 7.388 -0.078 RESID 448 (I): N 121.060 121.060 116.476 4.584 RESID 448 (I): HA 4.240 4.240 4.656 -0.416 RESID 448 (I): CA 58.960 58.960 58.150 0.810 RESID 448 (I): CB 38.010 38.010 39.081 -1.071 RESID 448 (I): H 7.300 7.300 7.212 0.088 RESID 449 (P): C 176.990 176.990 177.188 -0.198 RESID 449 (P): CA 63.100 63.100 64.452 -1.352 RESID 449 (P): CB 31.940 31.940 32.071 -0.131 RESID 450 (R): N 121.790 121.790 116.545 5.245 RESID 450 (R): HA 4.360 4.360 4.510 -0.150 RESID 450 (R): C 176.560 176.560 174.612 1.948 RESID 450 (R): CA 56.220 56.220 56.090 0.130 RESID 450 (R): CB 30.860 30.860 31.036 -0.176 RESID 450 (R): H 8.400 8.400 7.994 0.406 RESID 451 (S): N 116.620 116.620 118.456 -1.836 RESID 451 (S): HA 4.570 4.570 4.639 -0.069 RESID 451 (S): C 174.470 174.470 173.940 0.530 RESID 451 (S): CA 58.490 58.490 58.053 0.437 RESID 451 (S): CB 63.810 63.810 62.978 0.832 RESID 451 (S): H 8.330 8.330 8.716 -0.386 RESID 452 (E): N 123.060 123.060 123.015 0.045 RESID 452 (E): HA 4.400 4.400 4.355 0.045 RESID 452 (E): C 175.560 175.560 175.166 0.394 RESID 452 (E): CA 56.590 56.590 56.982 -0.392 RESID 452 (E): CB 30.340 30.340 30.910 -0.570 RESID 452 (E): H 8.390 8.390 8.630 -0.240 N HA C CA CB H RESID 366 (L): 3.851 -0.240 -0.091 2.206 -0.308 0.911 RESID 367 (D): 3.542 -0.009 -0.255 -0.510 -0.902 -0.544 RESID 368 (M): 4.148 -0.215 0.131 -1.615 -1.864 -0.196 RESID 369 (N): 1.317 -0.296 1.714 -0.037 -0.582 0.116 RESID 370 (A): -3.591 -0.144 1.041 1.459 0.991 -0.036 RESID 371 (K): -5.414 -0.385 1.846 1.642 0.632 -0.507 RESID 372 (R): 0.849 -0.233 1.002 0.440 0.098 -0.610 RESID 373 (Q): 1.120 -0.022 0.163 -0.193 -0.095 0.389 RESID 374 (L): -0.840 -0.086 -0.253 0.586 0.344 -0.636 RESID 375 (Y): -1.668 -0.524 0.303 2.220 0.355 -0.089 RESID 376 (S): 0.380 0.120 -0.509 0.598 -0.369 0.359 RESID 377 (L): -0.769 0.306 -0.249 -0.957 -0.809 -0.417 RESID 378 (I): -6.953 0.613 -1.022 -0.695 1.571 -0.713 RESID 379 (G): -0.266 ----- 0.493 -0.110 ----- 0.584 RESID 380 (Y): -8.207 -0.002 ----- -0.070 -2.146 -0.742 RESID 381 (A): ----- ----- 1.787 3.001 -0.768 ----- RESID 382 (S): -3.007 ----- -0.976 1.516 -0.644 0.262 RESID 383 (L): 2.057 -0.606 0.338 2.202 0.819 -1.167 RESID 384 (R): -8.519 -0.302 -0.718 0.198 -1.002 0.119 RESID 385 (L): 2.362 -0.098 0.615 1.565 0.442 0.248 RESID 386 (H): 6.043 0.387 -2.146 0.798 -3.489 0.855 RESID 387 (Y): -0.678 0.193 1.462 0.941 -0.481 1.115 RESID 388 (V): -0.983 -0.248 0.598 1.549 1.037 0.115 RESID 389 (T): 0.795 -0.511 -0.665 0.494 -0.815 0.543 RESID 390 (V): 4.008 -0.016 0.379 -0.994 -0.086 -0.235 RESID 391 (K): 2.645 -0.059 0.180 1.285 -0.130 0.204 RESID 392 (K): 8.329 -0.182 ----- 1.242 0.170 0.426 RESID 393 (P): ----- ----- 0.464 -0.045 0.741 ----- RESID 394 (T): -2.276 0.204 0.806 -0.023 1.214 0.123 RESID 395 (A): -4.632 0.559 0.457 0.246 0.108 -0.022 RESID 396 (V): -3.817 0.081 1.187 -1.297 0.351 -0.222 RESID 397 (D): -1.334 -0.032 ----- -0.111 -1.451 -0.697 RESID 398 (P): ----- ----- -0.353 0.860 1.020 ----- RESID 399 (N): 1.758 -0.206 0.069 2.104 -1.129 -0.041 RESID 400 (S): 0.100 -0.164 0.356 -0.007 0.372 0.315 RESID 401 (I): -2.848 0.805 1.371 -0.056 -1.057 -0.701 RESID 402 (V): 2.461 -0.199 0.119 -0.515 -0.488 0.049 RESID 403 (E): -0.058 -0.032 -0.614 -0.447 0.496 -0.123 RESID 404 (C): -0.861 -0.949 -1.526 -0.371 -0.737 0.080 RESID 405 (R): 3.187 0.889 -0.455 -0.952 4.128 0.657 RESID 406 (V): -3.882 0.183 2.071 -0.629 -2.111 -0.430 RESID 407 (G): -0.603 ----- -0.465 0.451 ----- -0.224 RESID 408 (D): -1.667 -0.001 -0.624 -0.118 -0.457 0.231 RESID 409 (G): -0.184 ----- -0.027 -0.969 ----- -0.161 RESID 410 (T): 3.928 -0.406 -1.076 4.381 -1.866 0.576 RESID 411 (V): 0.015 0.247 0.735 -1.001 0.927 -0.194 RESID 412 (L): -0.645 0.047 1.280 -0.667 0.312 1.215 RESID 413 (G): 0.896 ----- -2.012 0.411 ----- -0.651 RESID 414 (T): 2.950 0.229 -0.805 0.750 -1.629 0.371 RESID 415 (G): 3.056 ----- -0.823 -1.499 ----- 0.259 RESID 416 (V): -1.036 0.671 0.260 -0.733 0.447 -0.452 RESID 417 (G): -3.419 ----- -1.257 1.565 ----- 0.076 RESID 418 (R): -0.983 0.436 -0.427 -0.083 -0.292 0.154 RESID 419 (N): -3.708 -0.261 -0.701 -0.071 -0.324 -0.280 RESID 420 (I): -4.871 0.013 0.312 -1.353 0.492 -0.195 RESID 421 (K): 3.559 -0.008 0.943 0.494 0.300 -0.113 RESID 422 (I): 0.822 0.060 -2.423 0.209 1.622 0.490 RESID 423 (A): -1.447 -0.351 -0.250 0.416 -0.068 -0.587 RESID 424 (G): -3.402 ----- -1.034 0.216 ----- -0.715 RESID 425 (I): -0.842 0.083 0.537 -0.681 -0.148 -1.131 RESID 426 (R): -1.629 0.242 -0.222 -0.159 -0.583 -0.011 RESID 427 (A): 3.187 -0.426 -0.287 0.839 0.009 -0.316 RESID 428 (A): -0.609 0.258 -0.326 -0.233 -0.507 -0.849 RESID 429 (E): -1.057 -0.072 0.975 0.081 0.246 0.302 RESID 430 (N): -1.497 0.216 1.214 -0.480 0.283 -0.308 RESID 431 (A): 5.501 -0.007 0.689 1.112 0.868 0.078 RESID 432 (L): -2.402 -0.293 -0.737 0.110 0.028 0.779 RESID 433 (R): -3.182 0.092 -0.437 0.232 1.030 -1.039 RESID 434 (D): -0.466 0.111 -1.758 -2.454 -0.901 0.058 RESID 435 (K): -2.294 -0.031 0.537 -0.240 0.200 -0.334 RESID 436 (K): -1.607 0.105 0.374 -0.182 0.360 -0.104 RESID 437 (M): 5.100 0.276 0.125 -0.255 -0.640 0.050 RESID 438 (L): -2.506 0.001 0.555 0.075 1.453 0.605 RESID 439 (D): -0.206 -0.028 -0.817 -0.062 0.509 -0.499 RESID 440 (F): -2.155 -0.081 1.378 -0.064 -0.350 0.044 RESID 441 (Y): -1.541 -0.044 0.088 1.820 0.896 -0.233 RESID 442 (A): 3.661 0.101 1.722 0.290 0.067 -0.060 RESID 443 (K): 0.437 0.102 -0.058 -0.228 0.399 0.007 RESID 444 (Q): 1.222 0.093 -0.384 -0.451 0.268 -0.807 RESID 445 (R): -1.156 0.132 -0.853 0.924 0.548 -0.282 RESID 446 (A): 1.087 -0.038 -2.056 0.165 -0.363 -0.169 RESID 447 (A): -0.749 -0.172 0.236 0.695 0.701 -0.078 RESID 448 (I): 4.584 -0.416 ----- 0.810 -1.071 0.088 RESID 449 (P): ----- ----- -0.198 -1.352 -0.131 ----- RESID 450 (R): 5.245 -0.150 1.948 0.130 -0.176 0.406 RESID 451 (S): -1.836 -0.069 0.530 0.437 0.832 -0.386 RESID 452 (E): 0.045 0.045 0.394 -0.392 -0.570 -0.240 DATA CS_STAT_INFO N RMS: 3.136 ppm Count: 83 Average Difference: 0.169 +/- 3.150 ppm DATA CS_STAT_INFO HA RMS: 0.352 ppm Count: 89 Average Difference: 0.021 +/- 0.353 ppm DATA CS_STAT_INFO C RMS: 0.962 ppm Count: 84 Average Difference: -0.044 +/- 0.966 ppm DATA CS_STAT_INFO CA RMS: 1.081 ppm Count: 88 Average Difference: -0.226 +/- 1.063 ppm DATA CS_STAT_INFO CB RMS: 1.012 ppm Count: 81 Average Difference: 0.049 +/- 1.017 ppm DATA CS_STAT_INFO HN RMS: 0.490 ppm Count: 83 Average Difference: 0.064 +/- 0.489 ppm