For BMRB entry 19685: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 395 (S): N 115.500 115.500 114.732 0.768 RESID 395 (S): HA 4.300 4.300 4.546 -0.246 RESID 395 (S): C 173.900 173.900 173.631 0.269 RESID 395 (S): CA 57.900 57.900 57.838 0.062 RESID 395 (S): CB 63.400 63.400 64.187 -0.787 RESID 395 (S): H 8.200 8.200 8.335 -0.135 RESID 396 (H): N 123.500 123.500 119.288 4.212 RESID 396 (H): HA 4.560 4.560 4.911 -0.351 RESID 396 (H): C 174.100 174.100 173.928 0.172 RESID 396 (H): CA 53.700 53.700 55.838 -2.138 RESID 396 (H): CB 32.200 32.200 31.076 1.124 RESID 396 (H): H 8.120 8.120 8.344 -0.224 RESID 397 (M): N 121.200 121.200 119.493 1.707 RESID 397 (M): HA 4.320 4.320 4.745 -0.425 RESID 397 (M): C 175.400 175.400 174.200 1.200 RESID 397 (M): CA 55.000 55.000 54.615 0.385 RESID 397 (M): CB 32.500 32.500 34.896 -2.396 RESID 397 (M): H 8.300 8.300 7.603 0.697 RESID 398 (Q): N 122.100 122.100 121.669 0.431 RESID 398 (Q): HA 4.190 4.190 4.593 -0.403 RESID 398 (Q): C 174.800 174.800 174.815 -0.015 RESID 398 (Q): CA 55.200 55.200 55.534 -0.334 RESID 398 (Q): CB 28.900 28.900 31.833 -2.933 RESID 398 (Q): H 8.540 8.540 8.350 0.190 RESID 399 (K): N 123.000 123.000 121.443 1.557 RESID 399 (K): HA 4.220 4.220 4.205 0.015 RESID 399 (K): C 174.800 174.800 176.866 -2.066 RESID 399 (K): CA 55.600 55.600 57.821 -2.221 RESID 399 (K): CB 33.000 33.000 32.431 0.569 RESID 399 (K): H 8.180 8.180 8.823 -0.643 RESID 400 (E): N 122.000 122.000 116.333 5.667 RESID 400 (E): HA 4.430 4.430 4.528 -0.098 RESID 400 (E): C 176.400 176.400 176.755 -0.355 RESID 400 (E): CA 55.400 55.400 55.752 -0.352 RESID 400 (E): CB 31.400 31.400 29.607 1.793 RESID 400 (E): H 8.350 8.350 8.162 0.188 RESID 401 (G): N 109.500 109.500 109.589 -0.089 RESID 401 (G): C 171.500 171.500 172.325 -0.825 RESID 401 (G): CA 43.700 43.700 44.316 -0.616 RESID 401 (G): H 9.050 9.050 7.414 1.636 RESID 402 (P): HA 4.420 4.420 4.681 -0.261 RESID 402 (P): C 173.900 173.900 177.485 -3.585 RESID 402 (P): CA 61.900 61.900 62.423 -0.523 RESID 402 (P): CB 32.200 32.200 33.277 -1.077 RESID 403 (E): N 119.600 119.600 119.205 0.395 RESID 403 (E): HA 3.960 3.960 3.945 0.015 RESID 403 (E): C 177.300 177.300 176.143 1.157 RESID 403 (E): CA 58.100 58.100 57.687 0.413 RESID 403 (E): CB 29.000 29.000 29.550 -0.550 RESID 403 (E): H 8.420 8.420 9.070 -0.650 RESID 404 (G): N 112.800 112.800 104.082 8.718 RESID 404 (G): C 173.300 173.300 173.721 -0.421 RESID 404 (G): CA 44.900 44.900 44.794 0.106 RESID 404 (G): H 8.500 8.500 7.789 0.711 RESID 405 (A): N 120.000 120.000 125.333 -5.333 RESID 405 (A): HA 4.550 4.550 4.363 0.187 RESID 405 (A): C 174.100 174.100 175.425 -1.325 RESID 405 (A): CA 50.500 50.500 51.838 -1.338 RESID 405 (A): CB 20.800 20.800 17.456 3.344 RESID 405 (A): H 8.360 8.360 8.181 0.179 RESID 406 (N): N 115.500 115.500 119.048 -3.548 RESID 406 (N): HA 5.190 5.190 4.996 0.194 RESID 406 (N): C 172.900 172.900 173.668 -0.768 RESID 406 (N): CA 52.600 52.600 51.946 0.654 RESID 406 (N): CB 40.900 40.900 40.329 0.571 RESID 406 (N): H 7.690 7.690 8.185 -0.495 RESID 407 (L): N 123.400 123.400 122.661 0.739 RESID 407 (L): HA 4.960 4.960 5.331 -0.371 RESID 407 (L): C 174.900 174.900 175.696 -0.796 RESID 407 (L): CA 53.100 53.100 53.002 0.098 RESID 407 (L): CB 45.400 45.400 42.672 2.728 RESID 407 (L): H 9.290 9.290 7.957 1.333 RESID 408 (F): N 118.700 118.700 123.586 -4.886 RESID 408 (F): HA 5.300 5.300 5.028 0.272 RESID 408 (F): C 174.200 174.200 175.485 -1.285 RESID 408 (F): CA 56.300 56.300 57.918 -1.618 RESID 408 (F): CB 42.700 42.700 39.018 3.682 RESID 408 (F): H 9.150 9.150 8.274 0.876 RESID 409 (I): N 120.800 120.800 124.277 -3.477 RESID 409 (I): HA 4.970 4.970 4.543 0.427 RESID 409 (I): C 173.900 173.900 174.529 -0.629 RESID 409 (I): CA 59.000 59.000 61.110 -2.110 RESID 409 (I): CB 40.400 40.400 40.083 0.317 RESID 409 (I): H 8.380 8.380 9.065 -0.685 RESID 410 (Y): N 123.200 123.200 121.547 1.653 RESID 410 (Y): HA 4.940 4.940 4.894 0.046 RESID 410 (Y): C 174.300 174.300 174.246 0.054 RESID 410 (Y): CA 56.200 56.200 57.530 -1.330 RESID 410 (Y): CB 40.800 40.800 39.206 1.593 RESID 410 (Y): H 9.440 9.440 8.604 0.836 RESID 411 (H): N 112.100 112.100 118.750 -6.650 RESID 411 (H): HA 4.450 4.450 4.430 0.020 RESID 411 (H): C 173.300 173.300 175.800 -2.500 RESID 411 (H): CA 55.900 55.900 56.029 -0.129 RESID 411 (H): CB 26.200 26.200 29.480 -3.280 RESID 411 (H): H 8.580 8.580 8.380 0.200 RESID 412 (L): N 115.100 115.100 115.142 -0.042 RESID 412 (L): HA 3.960 3.960 4.749 -0.789 RESID 412 (L): C 175.100 175.100 175.373 -0.273 RESID 412 (L): CA 52.400 52.400 55.251 -2.851 RESID 412 (L): CB 42.000 42.000 40.554 1.446 RESID 412 (L): H 7.560 7.560 8.007 -0.447 RESID 413 (P): HA 4.270 4.270 4.348 -0.078 RESID 413 (P): C 177.600 177.600 175.280 2.320 RESID 413 (P): CA 62.300 62.300 64.100 -1.800 RESID 413 (P): CB 32.200 32.200 31.306 0.894 RESID 414 (Q): N 125.500 125.500 122.047 3.453 RESID 414 (Q): HA 4.080 4.080 4.236 -0.156 RESID 414 (Q): C 175.400 175.400 174.080 1.320 RESID 414 (Q): CA 57.000 57.000 55.885 1.115 RESID 414 (Q): CB 28.500 28.500 30.059 -1.559 RESID 414 (Q): H 9.170 9.170 7.847 1.323 RESID 415 (E): N 115.300 115.300 121.285 -5.985 RESID 415 (E): HA 4.260 4.260 4.018 0.242 RESID 415 (E): C 176.700 176.700 174.973 1.727 RESID 415 (E): CA 58.700 58.700 57.827 0.873 RESID 415 (E): CB 28.300 28.300 28.688 -0.388 RESID 415 (E): H 9.390 9.390 8.973 0.416 RESID 416 (F): N 121.700 121.700 115.635 6.065 RESID 416 (F): HA 4.610 4.610 4.962 -0.352 RESID 416 (F): C 176.400 176.400 176.395 0.005 RESID 416 (F): CA 57.400 57.400 55.367 2.034 RESID 416 (F): CB 38.700 38.700 41.094 -2.394 RESID 416 (F): H 7.610 7.610 7.597 0.013 RESID 417 (G): N 113.000 113.000 107.174 5.826 RESID 417 (G): C 174.300 174.300 172.955 1.345 RESID 417 (G): CA 42.900 42.900 46.170 -3.271 RESID 417 (G): H 9.740 9.740 9.508 0.232 RESID 418 (D): N 121.500 121.500 117.912 3.588 RESID 418 (D): HA 3.940 3.940 4.701 -0.761 RESID 418 (D): C 177.900 177.900 176.389 1.511 RESID 418 (D): CA 57.600 57.600 55.066 2.534 RESID 418 (D): CB 39.700 39.700 42.162 -2.462 RESID 418 (D): H 8.680 8.680 8.470 0.210 RESID 419 (Q): N 116.400 116.400 118.969 -2.569 RESID 419 (Q): HA 3.910 3.910 4.226 -0.316 RESID 419 (Q): C 177.600 177.600 175.382 2.218 RESID 419 (Q): CA 58.000 58.000 57.737 0.263 RESID 419 (Q): CB 27.400 27.400 28.417 -1.017 RESID 419 (Q): H 8.780 8.780 8.517 0.263 RESID 420 (D): N 117.500 117.500 116.077 1.423 RESID 420 (D): HA 4.010 4.010 4.544 -0.534 RESID 420 (D): C 178.000 178.000 177.258 0.742 RESID 420 (D): CA 56.700 56.700 53.349 3.351 RESID 420 (D): CB 39.800 39.800 40.483 -0.683 RESID 420 (D): H 7.210 7.210 8.299 -1.089 RESID 421 (I): N 117.000 117.000 121.545 -4.545 RESID 421 (I): HA 4.080 4.080 3.870 0.210 RESID 421 (I): C 176.500 176.500 175.731 0.769 RESID 421 (I): CA 64.000 64.000 63.660 0.340 RESID 421 (I): CB 37.300 37.300 38.256 -0.956 RESID 421 (I): H 7.610 7.610 7.755 -0.145 RESID 422 (L): N 123.200 123.200 119.244 3.956 RESID 422 (L): HA 3.760 3.760 4.126 -0.366 RESID 422 (L): C 177.800 177.800 176.811 0.989 RESID 422 (L): CA 58.600 58.600 56.169 2.431 RESID 422 (L): CB 41.200 41.200 41.701 -0.501 RESID 422 (L): H 7.870 7.870 7.800 0.070 RESID 423 (Q): N 115.600 115.600 117.980 -2.380 RESID 423 (Q): HA 3.880 3.880 4.293 -0.413 RESID 423 (Q): C 177.800 177.800 175.647 2.153 RESID 423 (Q): CA 58.600 58.600 55.938 2.662 RESID 423 (Q): CB 27.900 27.900 30.621 -2.721 RESID 423 (Q): H 7.860 7.860 7.946 -0.086 RESID 424 (M): N 115.500 115.500 116.773 -1.273 RESID 424 (M): HA 3.910 3.910 4.316 -0.406 RESID 424 (M): C 175.500 175.500 176.421 -0.921 RESID 424 (M): CA 57.800 57.800 55.134 2.666 RESID 424 (M): CB 34.300 34.300 34.436 -0.136 RESID 424 (M): H 7.560 7.560 7.782 -0.222 RESID 425 (F): N 112.300 112.300 116.214 -3.914 RESID 425 (F): HA 4.700 4.700 4.673 0.027 RESID 425 (F): C 177.300 177.300 176.861 0.439 RESID 425 (F): CA 59.900 59.900 58.429 1.471 RESID 425 (F): CB 38.500 38.500 40.350 -1.850 RESID 425 (F): H 7.680 7.680 7.686 -0.006 RESID 426 (M): N 127.400 127.400 119.086 8.314 RESID 426 (M): HA 4.630 4.630 4.204 0.426 RESID 426 (M): C 173.800 173.800 174.947 -1.147 RESID 426 (M): CA 59.100 59.100 59.102 -0.003 RESID 426 (M): CB 31.800 31.800 30.209 1.591 RESID 426 (M): H 8.540 8.540 8.378 0.162 RESID 427 (P): HA 4.010 4.010 4.218 -0.208 RESID 427 (P): C 176.800 176.800 176.665 0.135 RESID 427 (P): CA 65.200 65.200 63.794 1.407 RESID 427 (P): CB 30.600 30.600 31.367 -0.767 RESID 428 (F): N 110.000 110.000 118.841 -8.841 RESID 428 (F): HA 4.270 4.270 4.550 -0.280 RESID 428 (F): C 174.600 174.600 176.240 -1.640 RESID 428 (F): CA 57.700 57.700 59.440 -1.740 RESID 428 (F): CB 38.000 38.000 40.156 -2.156 RESID 428 (F): H 6.560 6.560 7.270 -0.710 RESID 429 (G): N 105.500 105.500 103.838 1.662 RESID 429 (G): C 170.100 170.100 171.373 -1.273 RESID 429 (G): CA 44.400 44.400 44.269 0.131 RESID 429 (G): H 7.650 7.650 7.394 0.256 RESID 430 (N): N 117.400 117.400 117.973 -0.573 RESID 430 (N): HA 4.630 4.630 4.547 0.083 RESID 430 (N): C 173.200 173.200 176.362 -3.162 RESID 430 (N): CA 52.600 52.600 52.512 0.088 RESID 430 (N): CB 37.200 37.200 39.368 -2.168 RESID 430 (N): H 9.020 9.020 8.240 0.780 RESID 431 (V): N 128.000 128.000 123.617 4.383 RESID 431 (V): HA 3.750 3.750 3.917 -0.167 RESID 431 (V): C 176.400 176.400 176.876 -0.476 RESID 431 (V): CA 61.800 61.800 63.123 -1.323 RESID 431 (V): CB 31.900 31.900 31.927 -0.028 RESID 431 (V): H 8.480 8.480 8.463 0.017 RESID 432 (I): N 128.000 128.000 117.641 10.359 RESID 432 (I): HA 3.920 3.920 3.555 0.365 RESID 432 (I): C 176.100 176.100 176.027 0.073 RESID 432 (I): CA 62.500 62.500 63.987 -1.487 RESID 432 (I): CB 37.400 37.400 36.755 0.645 RESID 432 (I): H 8.840 8.840 8.529 0.311 RESID 433 (S): N 113.600 113.600 115.403 -1.803 RESID 433 (S): HA 4.440 4.440 4.664 -0.224 RESID 433 (S): C 171.000 171.000 172.218 -1.218 RESID 433 (S): CA 57.300 57.300 57.712 -0.412 RESID 433 (S): CB 65.200 65.200 66.897 -1.697 RESID 433 (S): H 7.280 7.280 8.006 -0.726 RESID 434 (A): N 125.700 125.700 124.698 1.002 RESID 434 (A): HA 4.910 4.910 4.865 0.045 RESID 434 (A): C 174.600 174.600 175.868 -1.268 RESID 434 (A): CA 51.000 51.000 51.234 -0.234 RESID 434 (A): CB 21.200 21.200 21.806 -0.606 RESID 434 (A): H 8.270 8.270 8.185 0.085 RESID 435 (K): N 120.900 120.900 120.310 0.590 RESID 435 (K): HA 4.470 4.470 4.624 -0.154 RESID 435 (K): C 173.800 173.800 174.279 -0.479 RESID 435 (K): CA 53.700 53.700 54.788 -1.089 RESID 435 (K): CB 36.400 36.400 34.565 1.835 RESID 435 (K): H 8.490 8.490 7.852 0.638 RESID 436 (V): N 122.200 122.200 118.398 3.802 RESID 436 (V): HA 3.920 3.920 4.448 -0.528 RESID 436 (V): C 175.100 175.100 174.163 0.937 RESID 436 (V): CA 63.600 63.600 61.931 1.669 RESID 436 (V): CB 33.500 33.500 31.736 1.764 RESID 436 (V): H 8.390 8.390 8.374 0.016 RESID 437 (F): N 125.900 125.900 118.771 7.129 RESID 437 (F): HA 4.400 4.400 4.735 -0.335 RESID 437 (F): C 173.600 173.600 174.583 -0.983 RESID 437 (F): CA 57.700 57.700 56.514 1.185 RESID 437 (F): CB 39.000 39.000 42.855 -3.855 RESID 437 (F): H 8.250 8.250 7.818 0.432 RESID 438 (I): N 121.900 121.900 115.830 6.070 RESID 438 (I): HA 4.460 4.460 3.214 1.246 RESID 438 (I): C 175.700 175.700 174.158 1.542 RESID 438 (I): CA 58.300 58.300 62.334 -4.034 RESID 438 (I): CB 39.700 39.700 37.014 2.686 RESID 438 (I): H 8.520 8.520 7.111 1.409 RESID 439 (D): N 126.500 126.500 114.251 12.249 RESID 439 (D): HA 4.580 4.580 4.597 -0.017 RESID 439 (D): C 176.300 176.300 176.110 0.190 RESID 439 (D): CA 53.600 53.600 53.930 -0.330 RESID 439 (D): CB 42.300 42.300 41.166 1.134 RESID 439 (D): H 8.730 8.730 8.005 0.725 RESID 440 (K): N 127.300 127.300 118.957 8.343 RESID 440 (K): HA 4.070 4.070 4.401 -0.331 RESID 440 (K): C 176.900 176.900 177.387 -0.487 RESID 440 (K): CA 57.800 57.800 57.180 0.620 RESID 440 (K): CB 32.100 32.100 32.977 -0.878 RESID 440 (K): H 8.930 8.930 8.190 0.740 RESID 441 (Q): N 117.400 117.400 114.967 2.433 RESID 441 (Q): HA 4.230 4.230 4.524 -0.294 RESID 441 (Q): C 177.200 177.200 174.861 2.339 RESID 441 (Q): CA 57.600 57.600 56.159 1.441 RESID 441 (Q): CB 28.800 28.800 30.134 -1.334 RESID 441 (Q): H 8.650 8.650 7.846 0.804 RESID 442 (T): N 107.300 107.300 114.016 -6.716 RESID 442 (T): HA 4.290 4.290 4.328 -0.038 RESID 442 (T): C 175.100 175.100 173.700 1.400 RESID 442 (T): CA 61.200 61.200 62.183 -0.983 RESID 442 (T): CB 70.300 70.300 69.421 0.879 RESID 442 (T): H 7.830 7.830 7.867 -0.037 RESID 443 (N): N 117.300 117.300 119.115 -1.815 RESID 443 (N): HA 4.300 4.300 4.840 -0.540 RESID 443 (N): C 173.400 173.400 173.438 -0.038 RESID 443 (N): CA 54.300 54.300 52.568 1.732 RESID 443 (N): CB 37.600 37.600 39.094 -1.494 RESID 443 (N): H 8.470 8.470 7.660 0.810 RESID 444 (L): N 118.000 118.000 121.454 -3.454 RESID 444 (L): HA 4.560 4.560 4.215 0.345 RESID 444 (L): C 176.700 176.700 176.737 -0.037 RESID 444 (L): CA 53.300 53.300 55.803 -2.503 RESID 444 (L): CB 43.500 43.500 41.538 1.962 RESID 444 (L): H 7.660 7.660 7.981 -0.321 RESID 445 (S): N 115.500 115.500 119.714 -4.214 RESID 445 (S): HA 4.460 4.460 4.447 0.013 RESID 445 (S): C 176.500 176.500 173.241 3.259 RESID 445 (S): CA 57.900 57.900 57.255 0.645 RESID 445 (S): CB 63.500 63.500 64.634 -1.134 RESID 445 (S): H 8.840 8.840 8.233 0.607 RESID 446 (K): N 125.200 125.200 119.292 5.908 RESID 446 (K): HA 4.500 4.500 3.971 0.529 RESID 446 (K): C 176.100 176.100 176.180 -0.080 RESID 446 (K): CA 56.300 56.300 57.343 -1.043 RESID 446 (K): CB 32.200 32.200 32.181 0.019 RESID 446 (K): H 9.230 9.230 8.291 0.939 RESID 447 (C): N 113.000 113.000 116.992 -3.992 RESID 447 (C): C 172.500 172.500 173.808 -1.308 RESID 447 (C): CA 60.400 60.400 59.055 1.345 RESID 447 (C): CB 24.900 24.900 28.282 -3.382 RESID 447 (C): H 10.020 10.020 7.193 2.827 RESID 448 (F): N 115.200 115.200 117.102 -1.902 RESID 448 (F): HA 5.340 5.340 4.531 0.809 RESID 448 (F): C 172.400 172.400 176.291 -3.891 RESID 448 (F): CA 54.700 54.700 57.023 -2.323 RESID 448 (F): CB 42.000 42.000 41.548 0.452 RESID 448 (F): H 7.810 7.810 8.178 -0.368 RESID 449 (G): N 107.700 107.700 106.959 0.741 RESID 449 (G): C 170.100 170.100 172.999 -2.899 RESID 449 (G): CA 45.200 45.200 45.456 -0.256 RESID 449 (G): H 9.310 9.310 8.452 0.858 RESID 450 (F): N 119.900 119.900 116.409 3.491 RESID 450 (F): HA 5.430 5.430 5.367 0.063 RESID 450 (F): C 172.800 172.800 172.987 -0.187 RESID 450 (F): CA 55.000 55.000 56.748 -1.748 RESID 450 (F): CB 43.600 43.600 41.237 2.362 RESID 450 (F): H 8.760 8.760 8.504 0.256 RESID 451 (V): N 123.800 123.800 118.341 5.459 RESID 451 (V): HA 4.290 4.290 4.548 -0.258 RESID 451 (V): C 172.400 172.400 176.773 -4.373 RESID 451 (V): CA 59.800 59.800 61.393 -1.593 RESID 451 (V): CB 36.100 36.100 35.878 0.222 RESID 451 (V): H 7.930 7.930 8.388 -0.458 RESID 452 (S): N 119.600 119.600 122.005 -2.405 RESID 452 (S): HA 5.120 5.120 4.894 0.226 RESID 452 (S): C 173.200 173.200 174.586 -1.386 RESID 452 (S): CA 55.700 55.700 57.106 -1.406 RESID 452 (S): CB 66.100 66.100 62.667 3.433 RESID 452 (S): H 8.540 8.540 8.678 -0.138 RESID 453 (Y): N 121.400 121.400 125.773 -4.373 RESID 453 (Y): HA 5.380 5.380 4.381 0.999 RESID 453 (Y): C 173.600 173.600 176.629 -3.029 RESID 453 (Y): CA 56.500 56.500 59.306 -2.806 RESID 453 (Y): CB 42.200 42.200 39.046 3.154 RESID 453 (Y): H 8.380 8.380 7.815 0.565 RESID 454 (D): N 113.300 113.300 125.488 -12.188 RESID 454 (D): HA 4.490 4.490 4.343 0.147 RESID 454 (D): C 176.100 176.100 175.624 0.476 RESID 454 (D): CA 52.800 52.800 56.844 -4.044 RESID 454 (D): CB 40.400 40.400 41.864 -1.464 RESID 454 (D): H 7.860 7.860 8.602 -0.742 RESID 455 (N): N 113.800 113.800 111.613 2.187 RESID 455 (N): HA 5.050 5.050 5.061 -0.011 RESID 455 (N): C 173.100 173.100 173.643 -0.543 RESID 455 (N): CA 50.700 50.700 52.097 -1.397 RESID 455 (N): CB 41.100 41.100 40.050 1.050 RESID 455 (N): H 7.200 7.200 8.303 -1.103 RESID 456 (P): HA 4.170 4.170 4.277 -0.107 RESID 456 (P): C 177.300 177.300 177.611 -0.311 RESID 456 (P): CA 64.200 64.200 65.051 -0.851 RESID 456 (P): CB 32.300 32.300 32.166 0.134 RESID 457 (V): N 120.900 120.900 117.796 3.104 RESID 457 (V): HA 3.620 3.620 3.904 -0.284 RESID 457 (V): C 179.000 179.000 176.428 2.572 RESID 457 (V): CA 65.900 65.900 63.877 2.023 RESID 457 (V): CB 30.800 30.800 31.845 -1.045 RESID 457 (V): H 8.120 8.120 8.240 -0.120 RESID 458 (S): N 117.800 117.800 114.525 3.275 RESID 458 (S): HA 3.940 3.940 4.525 -0.585 RESID 458 (S): C 173.600 173.600 175.528 -1.928 RESID 458 (S): CA 61.100 61.100 59.050 2.050 RESID 458 (S): CB 62.400 62.400 64.133 -1.733 RESID 458 (S): H 7.830 7.830 7.534 0.296 RESID 459 (A): N 120.000 120.000 126.319 -6.319 RESID 459 (A): HA 3.750 3.750 3.504 0.246 RESID 459 (A): C 178.100 178.100 177.975 0.125 RESID 459 (A): CA 54.500 54.500 54.003 0.497 RESID 459 (A): CB 17.900 17.900 17.860 0.040 RESID 459 (A): H 6.370 6.370 7.334 -0.964 RESID 460 (Q): N 116.100 116.100 119.022 -2.922 RESID 460 (Q): HA 3.830 3.830 4.004 -0.174 RESID 460 (Q): C 178.000 178.000 176.784 1.216 RESID 460 (Q): CA 58.500 58.500 58.115 0.384 RESID 460 (Q): CB 27.400 27.400 28.574 -1.174 RESID 460 (Q): H 7.710 7.710 8.128 -0.418 RESID 461 (A): N 122.800 122.800 119.218 3.582 RESID 461 (A): HA 3.960 3.960 4.310 -0.350 RESID 461 (A): C 179.500 179.500 177.655 1.845 RESID 461 (A): CA 54.500 54.500 52.389 2.111 RESID 461 (A): CB 17.500 17.500 19.067 -1.567 RESID 461 (A): H 7.880 7.880 7.342 0.538 RESID 462 (A): N 121.400 121.400 120.637 0.763 RESID 462 (A): HA 2.400 2.400 3.179 -0.779 RESID 462 (A): C 179.400 179.400 178.194 1.206 RESID 462 (A): CA 54.100 54.100 53.107 0.993 RESID 462 (A): CB 18.700 18.700 19.851 -1.151 RESID 462 (A): H 7.860 7.860 7.582 0.278 RESID 463 (I): N 118.600 118.600 117.877 0.723 RESID 463 (I): HA 3.240 3.240 3.846 -0.606 RESID 463 (I): C 177.500 177.500 176.016 1.484 RESID 463 (I): CA 66.000 66.000 62.440 3.560 RESID 463 (I): CB 38.300 38.300 37.932 0.368 RESID 463 (I): H 8.090 8.090 7.908 0.182 RESID 464 (Q): N 117.000 117.000 116.371 0.629 RESID 464 (Q): HA 3.870 3.870 4.378 -0.508 RESID 464 (Q): C 177.700 177.700 175.002 2.698 RESID 464 (Q): CA 58.200 58.200 55.822 2.378 RESID 464 (Q): CB 27.900 27.900 29.664 -1.764 RESID 464 (Q): H 7.780 7.780 7.872 -0.092 RESID 465 (A): N 117.200 117.200 121.108 -3.908 RESID 465 (A): HA 4.230 4.230 4.534 -0.304 RESID 465 (A): C 179.200 179.200 176.543 2.657 RESID 465 (A): CA 53.800 53.800 52.903 0.897 RESID 465 (A): CB 21.100 21.100 20.794 0.306 RESID 465 (A): H 7.540 7.540 7.275 0.265 RESID 466 (M): N 110.800 110.800 116.582 -5.782 RESID 466 (M): HA 4.820 4.820 4.611 0.209 RESID 466 (M): C 177.600 177.600 174.741 2.859 RESID 466 (M): CA 53.300 53.300 55.269 -1.969 RESID 466 (M): CB 31.600 31.600 35.610 -4.010 RESID 466 (M): H 8.230 8.230 7.620 0.610 RESID 467 (N): N 119.100 119.100 118.861 0.239 RESID 467 (N): HA 4.490 4.490 4.588 -0.098 RESID 467 (N): C 176.300 176.300 176.454 -0.154 RESID 467 (N): CA 56.200 56.200 54.667 1.533 RESID 467 (N): CB 38.200 38.200 38.318 -0.118 RESID 467 (N): H 8.560 8.560 7.618 0.942 RESID 468 (G): N 117.900 117.900 112.949 4.951 RESID 468 (G): C 172.800 172.800 174.287 -1.487 RESID 468 (G): CA 45.300 45.300 45.671 -0.371 RESID 468 (G): H 8.930 8.930 8.561 0.369 RESID 469 (F): N 123.300 123.300 119.838 3.462 RESID 469 (F): HA 4.190 4.190 4.499 -0.309 RESID 469 (F): C 174.400 174.400 175.008 -0.608 RESID 469 (F): CA 58.700 58.700 58.170 0.530 RESID 469 (F): CB 40.600 40.600 40.239 0.360 RESID 469 (F): H 7.950 7.950 7.667 0.283 RESID 470 (Q): N 129.200 129.200 118.353 10.847 RESID 470 (Q): HA 4.590 4.590 4.187 0.403 RESID 470 (Q): C 174.100 174.100 174.058 0.042 RESID 470 (Q): CA 55.500 55.500 56.907 -1.407 RESID 470 (Q): CB 28.800 28.800 28.181 0.619 RESID 470 (Q): H 8.330 8.330 7.867 0.463 RESID 471 (I): N 126.300 126.300 119.299 7.001 RESID 471 (I): HA 4.170 4.170 4.949 -0.779 RESID 471 (I): C 175.400 175.400 175.596 -0.196 RESID 471 (I): CA 59.600 59.600 60.167 -0.567 RESID 471 (I): CB 39.100 39.100 40.655 -1.555 RESID 471 (I): H 8.440 8.440 8.641 -0.201 RESID 472 (G): N 117.500 117.500 116.926 0.574 RESID 472 (G): C 174.700 174.700 174.816 -0.116 RESID 472 (G): CA 46.500 46.500 46.688 -0.188 RESID 472 (G): H 8.980 8.980 8.646 0.334 RESID 473 (M): N 124.100 124.100 121.060 3.040 RESID 473 (M): HA 4.380 4.380 4.692 -0.312 RESID 473 (M): C 175.700 175.700 176.008 -0.308 RESID 473 (M): CA 55.000 55.000 55.481 -0.481 RESID 473 (M): CB 32.900 32.900 33.183 -0.283 RESID 473 (M): H 9.070 9.070 8.442 0.628 RESID 474 (K): N 118.700 118.700 119.329 -0.629 RESID 474 (K): HA 4.480 4.480 4.826 -0.346 RESID 474 (K): C 174.300 174.300 174.383 -0.083 RESID 474 (K): CA 54.600 54.600 54.992 -0.392 RESID 474 (K): CB 35.100 35.100 35.542 -0.442 RESID 474 (K): H 7.770 7.770 8.072 -0.302 RESID 475 (R): N 119.600 119.600 118.619 0.981 RESID 475 (R): HA 4.800 4.800 4.749 0.051 RESID 475 (R): C 175.700 175.700 174.094 1.606 RESID 475 (R): CA 54.000 54.000 54.746 -0.746 RESID 475 (R): CB 31.300 31.300 32.205 -0.905 RESID 475 (R): H 8.350 8.350 8.521 -0.171 RESID 476 (L): N 123.500 123.500 121.419 2.081 RESID 476 (L): HA 4.430 4.430 4.382 0.048 RESID 476 (L): C 177.600 177.600 177.510 0.090 RESID 476 (L): CA 55.500 55.500 55.871 -0.371 RESID 476 (L): CB 42.800 42.800 42.746 0.054 RESID 476 (L): H 9.130 9.130 8.968 0.162 RESID 477 (K): N 123.200 123.200 120.142 3.058 RESID 477 (K): HA 5.160 5.160 4.656 0.504 RESID 477 (K): C 174.100 174.100 175.384 -1.284 RESID 477 (K): CA 54.500 54.500 55.292 -0.792 RESID 477 (K): CB 34.900 34.900 32.968 1.931 RESID 477 (K): H 8.090 8.090 8.550 -0.460 RESID 478 (V): N 127.100 127.100 119.681 7.419 RESID 478 (V): HA 4.900 4.900 4.168 0.732 RESID 478 (V): C 173.700 173.700 175.296 -1.596 RESID 478 (V): CA 61.000 61.000 62.472 -1.472 RESID 478 (V): CB 33.700 33.700 32.567 1.133 RESID 478 (V): H 8.820 8.820 7.839 0.981 RESID 479 (Q): N 123.600 123.600 123.136 0.464 RESID 479 (Q): HA 4.810 4.810 4.771 0.039 RESID 479 (Q): C 173.600 173.600 173.823 -0.223 RESID 479 (Q): CA 53.200 53.200 54.084 -0.884 RESID 479 (Q): CB 33.500 33.500 32.980 0.520 RESID 479 (Q): H 9.130 9.130 8.406 0.724 RESID 480 (L): N 123.200 123.200 115.081 8.119 RESID 480 (L): HA 4.440 4.440 5.377 -0.937 RESID 480 (L): C 177.100 177.100 176.614 0.486 RESID 480 (L): CA 54.600 54.600 53.242 1.358 RESID 480 (L): CB 42.400 42.400 45.702 -3.302 RESID 480 (L): H 8.840 8.840 8.242 0.598 RESID 481 (K): N 124.500 124.500 122.062 2.438 RESID 481 (K): HA 4.310 4.310 4.130 0.180 RESID 481 (K): C 175.200 175.200 175.018 0.182 RESID 481 (K): CA 56.700 56.700 57.611 -0.911 RESID 481 (K): CB 33.100 33.100 30.674 2.426 RESID 481 (K): H 8.400 8.400 9.009 -0.609 RESID 482 (R): N 126.600 126.600 120.528 6.072 RESID 482 (R): HA 4.350 4.350 4.501 -0.151 RESID 482 (R): C 175.800 175.800 174.926 0.874 RESID 482 (R): CA 55.600 55.600 54.795 0.805 RESID 482 (R): CB 31.100 31.100 31.147 -0.047 RESID 482 (R): H 8.770 8.770 7.927 0.843 RESID 483 (S): N 118.100 118.100 116.489 1.611 RESID 483 (S): HA 4.400 4.400 4.216 0.184 RESID 483 (S): C 174.200 174.200 174.378 -0.178 RESID 483 (S): CA 58.000 58.000 58.864 -0.864 RESID 483 (S): CB 63.500 63.500 62.693 0.807 RESID 483 (S): H 8.610 8.610 8.539 0.071 RESID 484 (K): N 123.000 123.000 119.738 3.262 RESID 484 (K): HA 4.210 4.210 4.334 -0.124 RESID 484 (K): C 175.900 175.900 176.730 -0.830 RESID 484 (K): CA 56.300 56.300 56.281 0.019 RESID 484 (K): CB 32.500 32.500 32.145 0.354 RESID 484 (K): H 8.560 8.560 8.118 0.442 RESID 485 (N): N 119.600 119.600 119.896 -0.296 RESID 485 (N): HA 4.600 4.600 4.624 -0.024 RESID 485 (N): C 174.400 174.400 173.489 0.911 RESID 485 (N): CA 52.900 52.900 53.688 -0.788 RESID 485 (N): CB 38.400 38.400 39.483 -1.083 RESID 485 (N): H 8.560 8.560 7.401 1.159 RESID 486 (D): N 121.100 121.100 119.832 1.268 RESID 486 (D): HA 4.520 4.520 4.790 -0.270 RESID 486 (D): C 175.700 175.700 175.157 0.543 RESID 486 (D): CA 54.000 54.000 53.477 0.522 RESID 486 (D): CB 40.800 40.800 42.914 -2.114 RESID 486 (D): H 8.250 8.250 8.342 -0.092 RESID 487 (S): N 115.400 115.400 116.436 -1.036 RESID 487 (S): HA 4.310 4.310 3.967 0.343 RESID 487 (S): C 172.800 172.800 173.739 -0.939 RESID 487 (S): CA 57.700 57.700 59.438 -1.738 RESID 487 (S): CB 63.600 63.600 63.339 0.261 RESID 487 (S): H 8.090 8.090 8.427 -0.337 RESID 488 (K): N 122.300 122.300 119.769 2.531 RESID 488 (K): HA 4.050 4.050 3.929 0.121 RESID 488 (K): C 174.500 174.500 174.054 0.446 RESID 488 (K): CA 54.000 54.000 55.866 -1.866 RESID 488 (K): CB 32.400 32.400 31.905 0.495 RESID 488 (K): H 8.090 8.090 8.414 -0.324 RESID 489 (P): HA 4.280 4.280 4.127 0.153 RESID 489 (P): C 175.000 175.000 175.368 -0.368 RESID 489 (P): CA 63.200 63.200 62.793 0.407 RESID 489 (P): CB 31.100 31.100 32.218 -1.118 N HA C CA CB H RESID 396 (H): 4.212 -0.351 0.172 -2.138 1.124 -0.224 RESID 397 (M): 1.707 -0.425 1.200 0.385 -2.396 0.697 RESID 398 (Q): 0.431 -0.403 -0.015 -0.334 -2.933 0.190 RESID 399 (K): 1.557 0.015 -2.066 -2.221 0.569 -0.643 RESID 400 (E): 5.667 -0.098 -0.355 -0.352 1.793 0.188 RESID 401 (G): -0.089 ----- -0.825 -0.616 ----- 1.636 RESID 402 (P): ----- -0.261 -3.585 -0.523 -1.077 ----- RESID 403 (E): 0.395 0.015 1.157 0.413 -0.550 -0.650 RESID 404 (G): 8.718 ----- -0.421 0.106 ----- 0.711 RESID 405 (A): -5.333 0.187 -1.325 -1.338 3.344 0.179 RESID 406 (N): -3.548 0.194 -0.768 0.654 0.571 -0.495 RESID 407 (L): 0.739 -0.371 -0.796 0.098 2.728 1.333 RESID 408 (F): -4.886 0.272 -1.285 -1.618 3.682 0.876 RESID 409 (I): -3.477 0.427 -0.629 -2.110 0.317 -0.685 RESID 410 (Y): 1.653 0.046 0.054 -1.330 1.593 0.836 RESID 411 (H): -6.650 0.020 -2.500 -0.129 -3.280 0.200 RESID 412 (L): -0.042 -0.789 -0.273 -2.851 1.446 -0.447 RESID 413 (P): ----- -0.078 2.320 -1.800 0.894 ----- RESID 414 (Q): 3.453 -0.156 1.320 1.115 -1.559 1.323 RESID 415 (E): -5.985 0.242 1.727 0.873 -0.388 0.416 RESID 416 (F): 6.065 -0.352 0.005 2.034 -2.394 0.013 RESID 417 (G): 5.826 ----- 1.345 -3.271 ----- 0.232 RESID 418 (D): 3.588 -0.761 1.511 2.534 -2.462 0.210 RESID 419 (Q): -2.569 -0.316 2.218 0.263 -1.017 0.263 RESID 420 (D): 1.423 -0.534 0.742 3.351 -0.683 -1.089 RESID 421 (I): -4.545 0.210 0.769 0.340 -0.956 -0.145 RESID 422 (L): 3.956 -0.366 0.989 2.431 -0.501 0.070 RESID 423 (Q): -2.380 -0.413 2.153 2.662 -2.721 -0.086 RESID 424 (M): -1.273 -0.406 -0.921 2.666 -0.136 -0.222 RESID 425 (F): -3.914 0.027 0.439 1.471 -1.850 -0.006 RESID 426 (M): 8.314 0.426 -1.147 -0.003 1.591 0.162 RESID 427 (P): ----- -0.208 0.135 1.407 -0.767 ----- RESID 428 (F): -8.841 -0.280 -1.640 -1.740 -2.156 -0.710 RESID 429 (G): 1.662 ----- -1.273 0.131 ----- 0.256 RESID 430 (N): -0.573 0.083 -3.162 0.088 -2.168 0.780 RESID 431 (V): 4.383 -0.167 -0.476 -1.323 -0.028 0.017 RESID 432 (I): 10.359 0.365 0.073 -1.487 0.645 0.311 RESID 433 (S): -1.803 -0.224 -1.218 -0.412 -1.697 -0.726 RESID 434 (A): 1.002 0.045 -1.268 -0.234 -0.606 0.085 RESID 435 (K): 0.590 -0.154 -0.479 -1.089 1.835 0.638 RESID 436 (V): 3.802 -0.528 0.937 1.669 1.764 0.016 RESID 437 (F): 7.129 -0.335 -0.983 1.185 -3.855 0.432 RESID 438 (I): 6.070 1.246 1.542 -4.034 2.686 1.409 RESID 439 (D): 12.249 -0.017 0.190 -0.330 1.134 0.725 RESID 440 (K): 8.343 -0.331 -0.487 0.620 -0.878 0.740 RESID 441 (Q): 2.433 -0.294 2.339 1.441 -1.334 0.804 RESID 442 (T): -6.716 -0.038 1.400 -0.983 0.879 -0.037 RESID 443 (N): -1.815 -0.540 -0.038 1.732 -1.494 0.810 RESID 444 (L): -3.454 0.345 -0.037 -2.503 1.962 -0.321 RESID 445 (S): -4.214 0.013 3.259 0.645 -1.134 0.607 RESID 446 (K): 5.908 0.529 -0.080 -1.043 0.019 0.939 RESID 447 (C): -3.992 ----- -1.308 1.345 -3.382 2.827 RESID 448 (F): -1.902 0.809 -3.891 -2.323 0.452 -0.368 RESID 449 (G): 0.741 ----- -2.899 -0.256 ----- 0.858 RESID 450 (F): 3.491 0.063 -0.187 -1.748 2.362 0.256 RESID 451 (V): 5.459 -0.258 -4.373 -1.593 0.222 -0.458 RESID 452 (S): -2.405 0.226 -1.386 -1.406 3.433 -0.138 RESID 453 (Y): -4.373 0.999 -3.029 -2.806 3.154 0.565 RESID 454 (D): -12.188 0.147 0.476 -4.044 -1.464 -0.742 RESID 455 (N): 2.187 -0.011 -0.543 -1.397 1.050 -1.103 RESID 456 (P): ----- -0.107 -0.311 -0.851 0.134 ----- RESID 457 (V): 3.104 -0.284 2.572 2.023 -1.045 -0.120 RESID 458 (S): 3.275 -0.585 -1.928 2.050 -1.733 0.296 RESID 459 (A): -6.319 0.246 0.125 0.497 0.040 -0.964 RESID 460 (Q): -2.922 -0.174 1.216 0.384 -1.174 -0.418 RESID 461 (A): 3.582 -0.350 1.845 2.111 -1.567 0.538 RESID 462 (A): 0.763 -0.779 1.206 0.993 -1.151 0.278 RESID 463 (I): 0.723 -0.606 1.484 3.560 0.368 0.182 RESID 464 (Q): 0.629 -0.508 2.698 2.378 -1.764 -0.092 RESID 465 (A): -3.908 -0.304 2.657 0.897 0.306 0.265 RESID 466 (M): -5.782 0.209 2.859 -1.969 -4.010 0.610 RESID 467 (N): 0.239 -0.098 -0.154 1.533 -0.118 0.942 RESID 468 (G): 4.951 ----- -1.487 -0.371 ----- 0.369 RESID 469 (F): 3.462 -0.309 -0.608 0.530 0.360 0.283 RESID 470 (Q): 10.847 0.403 0.042 -1.407 0.619 0.463 RESID 471 (I): 7.001 -0.779 -0.196 -0.567 -1.555 -0.201 RESID 472 (G): 0.574 ----- -0.116 -0.188 ----- 0.334 RESID 473 (M): 3.040 -0.312 -0.308 -0.481 -0.283 0.628 RESID 474 (K): -0.629 -0.346 -0.083 -0.392 -0.442 -0.302 RESID 475 (R): 0.981 0.051 1.606 -0.746 -0.905 -0.171 RESID 476 (L): 2.081 0.048 0.090 -0.371 0.054 0.162 RESID 477 (K): 3.058 0.504 -1.284 -0.792 1.931 -0.460 RESID 478 (V): 7.419 0.732 -1.596 -1.472 1.133 0.981 RESID 479 (Q): 0.464 0.039 -0.223 -0.884 0.520 0.724 RESID 480 (L): 8.119 -0.937 0.486 1.358 -3.302 0.598 RESID 481 (K): 2.438 0.180 0.182 -0.911 2.426 -0.609 RESID 482 (R): 6.072 -0.151 0.874 0.805 -0.047 0.843 RESID 483 (S): 1.611 0.184 -0.178 -0.864 0.807 0.071 RESID 484 (K): 3.262 -0.124 -0.830 0.019 0.354 0.442 RESID 485 (N): -0.296 -0.024 0.911 -0.788 -1.083 1.159 RESID 486 (D): 1.268 -0.270 0.543 0.522 -2.114 -0.092 RESID 487 (S): -1.036 0.343 -0.939 -1.738 0.261 -0.337 RESID 488 (K): 2.531 0.121 0.446 -1.866 0.495 -0.324 RESID 489 (P): ----- 0.153 -0.368 0.407 -1.118 ----- DATA CS_STAT_INFO N RMS: 4.672 ppm Count: 90 Average Difference: -1.088 +/- 4.569 ppm DATA CS_STAT_INFO HA RMS: 0.400 ppm Count: 101 Average Difference: 0.054 +/- 0.399 ppm DATA CS_STAT_INFO C RMS: 1.495 ppm Count: 95 Average Difference: 0.060 +/- 1.501 ppm DATA CS_STAT_INFO CA RMS: 1.575 ppm Count: 95 Average Difference: 0.171 +/- 1.574 ppm DATA CS_STAT_INFO CB RMS: 1.718 ppm Count: 88 Average Difference: 0.216 +/- 1.714 ppm DATA CS_STAT_INFO HN RMS: 0.672 ppm Count: 90 Average Difference: -0.214 +/- 0.640 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 395 (S): N 115.500 115.500 116.139 -0.639 RESID 395 (S): HA 4.300 4.300 4.766 -0.466 RESID 395 (S): C 173.900 173.900 172.756 1.144 RESID 395 (S): CA 57.900 57.900 57.419 0.481 RESID 395 (S): CB 63.400 63.400 65.303 -1.903 RESID 395 (S): H 8.200 8.200 8.187 0.013 RESID 396 (H): N 123.500 123.500 119.821 3.679 RESID 396 (H): HA 4.560 4.560 4.862 -0.302 RESID 396 (H): C 174.100 174.100 174.134 -0.034 RESID 396 (H): CA 53.700 53.700 55.307 -1.607 RESID 396 (H): CB 32.200 32.200 32.458 -0.258 RESID 396 (H): H 8.120 8.120 8.542 -0.422 RESID 397 (M): N 121.200 121.200 119.866 1.334 RESID 397 (M): HA 4.320 4.320 4.593 -0.273 RESID 397 (M): C 175.400 175.400 175.356 0.044 RESID 397 (M): CA 55.000 55.000 55.559 -0.559 RESID 397 (M): CB 32.500 32.500 33.432 -0.932 RESID 397 (M): H 8.300 8.300 8.450 -0.150 RESID 398 (Q): N 122.100 122.100 117.291 4.809 RESID 398 (Q): HA 4.190 4.190 3.967 0.223 RESID 398 (Q): C 174.800 174.800 175.129 -0.329 RESID 398 (Q): CA 55.200 55.200 56.713 -1.513 RESID 398 (Q): CB 28.900 28.900 27.105 1.795 RESID 398 (Q): H 8.540 8.540 8.359 0.181 RESID 399 (K): N 123.000 123.000 118.892 4.108 RESID 399 (K): HA 4.220 4.220 4.145 0.075 RESID 399 (K): C 174.800 174.800 176.509 -1.709 RESID 399 (K): CA 55.600 55.600 57.534 -1.934 RESID 399 (K): CB 33.000 33.000 32.520 0.479 RESID 399 (K): H 8.180 8.180 8.295 -0.115 RESID 400 (E): N 122.000 122.000 117.361 4.639 RESID 400 (E): HA 4.430 4.430 4.478 -0.048 RESID 400 (E): C 176.400 176.400 176.040 0.360 RESID 400 (E): CA 55.400 55.400 55.258 0.142 RESID 400 (E): CB 31.400 31.400 29.151 2.249 RESID 400 (E): H 8.350 8.350 7.880 0.470 RESID 401 (G): N 109.500 109.500 109.619 -0.119 RESID 401 (G): C 171.500 171.500 172.662 -1.162 RESID 401 (G): CA 43.700 43.700 44.460 -0.760 RESID 401 (G): H 9.050 9.050 7.555 1.495 RESID 402 (P): HA 4.420 4.420 4.491 -0.071 RESID 402 (P): C 173.900 173.900 176.053 -2.153 RESID 402 (P): CA 61.900 61.900 64.032 -2.132 RESID 402 (P): CB 32.200 32.200 32.050 0.150 RESID 403 (E): N 119.600 119.600 118.625 0.975 RESID 403 (E): HA 3.960 3.960 4.387 -0.427 RESID 403 (E): C 177.300 177.300 175.955 1.345 RESID 403 (E): CA 58.100 58.100 56.740 1.360 RESID 403 (E): CB 29.000 29.000 31.095 -2.095 RESID 403 (E): H 8.420 8.420 7.927 0.493 RESID 404 (G): N 112.800 112.800 106.964 5.836 RESID 404 (G): C 173.300 173.300 174.284 -0.984 RESID 404 (G): CA 44.900 44.900 45.225 -0.325 RESID 404 (G): H 8.500 8.500 8.367 0.133 RESID 405 (A): N 120.000 120.000 123.507 -3.507 RESID 405 (A): HA 4.550 4.550 4.259 0.291 RESID 405 (A): C 174.100 174.100 175.985 -1.885 RESID 405 (A): CA 50.500 50.500 52.045 -1.545 RESID 405 (A): CB 20.800 20.800 16.900 3.900 RESID 405 (A): H 8.360 8.360 8.250 0.110 RESID 406 (N): N 115.500 115.500 117.236 -1.736 RESID 406 (N): HA 5.190 5.190 5.041 0.149 RESID 406 (N): C 172.900 172.900 174.381 -1.481 RESID 406 (N): CA 52.600 52.600 51.463 1.137 RESID 406 (N): CB 40.900 40.900 38.909 1.991 RESID 406 (N): H 7.690 7.690 8.210 -0.520 RESID 407 (L): N 123.400 123.400 120.562 2.838 RESID 407 (L): HA 4.960 4.960 4.096 0.864 RESID 407 (L): C 174.900 174.900 176.462 -1.562 RESID 407 (L): CA 53.100 53.100 56.473 -3.373 RESID 407 (L): CB 45.400 45.400 40.945 4.455 RESID 407 (L): H 9.290 9.290 7.930 1.360 RESID 408 (F): N 118.700 118.700 122.913 -4.213 RESID 408 (F): HA 5.300 5.300 4.871 0.429 RESID 408 (F): C 174.200 174.200 176.027 -1.827 RESID 408 (F): CA 56.300 56.300 56.917 -0.617 RESID 408 (F): CB 42.700 42.700 37.773 4.927 RESID 408 (F): H 9.150 9.150 8.094 1.056 RESID 409 (I): N 120.800 120.800 123.136 -2.336 RESID 409 (I): HA 4.970 4.970 3.962 1.008 RESID 409 (I): C 173.900 173.900 174.809 -0.909 RESID 409 (I): CA 59.000 59.000 62.667 -3.667 RESID 409 (I): CB 40.400 40.400 36.981 3.419 RESID 409 (I): H 8.380 8.380 7.534 0.846 RESID 410 (Y): N 123.200 123.200 125.235 -2.035 RESID 410 (Y): HA 4.940 4.940 4.766 0.174 RESID 410 (Y): C 174.300 174.300 174.595 -0.295 RESID 410 (Y): CA 56.200 56.200 55.986 0.214 RESID 410 (Y): CB 40.800 40.800 39.263 1.537 RESID 410 (Y): H 9.440 9.440 8.076 1.364 RESID 411 (H): N 112.100 112.100 114.937 -2.837 RESID 411 (H): HA 4.450 4.450 4.106 0.344 RESID 411 (H): C 173.300 173.300 174.124 -0.824 RESID 411 (H): CA 55.900 55.900 56.152 -0.252 RESID 411 (H): CB 26.200 26.200 28.232 -2.032 RESID 411 (H): H 8.580 8.580 8.350 0.230 RESID 412 (L): N 115.100 115.100 121.388 -6.288 RESID 412 (L): HA 3.960 3.960 4.216 -0.256 RESID 412 (L): C 175.100 175.100 174.770 0.330 RESID 412 (L): CA 52.400 52.400 54.775 -2.375 RESID 412 (L): CB 42.000 42.000 42.600 -0.600 RESID 412 (L): H 7.560 7.560 7.941 -0.381 RESID 413 (P): HA 4.270 4.270 4.327 -0.057 RESID 413 (P): C 177.600 177.600 176.768 0.832 RESID 413 (P): CA 62.300 62.300 63.447 -1.147 RESID 413 (P): CB 32.200 32.200 31.998 0.202 RESID 414 (Q): N 125.500 125.500 117.546 7.954 RESID 414 (Q): HA 4.080 4.080 4.270 -0.190 RESID 414 (Q): C 175.400 175.400 175.672 -0.272 RESID 414 (Q): CA 57.000 57.000 57.388 -0.388 RESID 414 (Q): CB 28.500 28.500 28.802 -0.302 RESID 414 (Q): H 9.170 9.170 8.479 0.691 RESID 415 (E): N 115.300 115.300 118.394 -3.094 RESID 415 (E): HA 4.260 4.260 4.555 -0.295 RESID 415 (E): C 176.700 176.700 175.489 1.211 RESID 415 (E): CA 58.700 58.700 55.925 2.775 RESID 415 (E): CB 28.300 28.300 30.482 -2.182 RESID 415 (E): H 9.390 9.390 8.371 1.019 RESID 416 (F): N 121.700 121.700 118.282 3.418 RESID 416 (F): HA 4.610 4.610 4.913 -0.303 RESID 416 (F): C 176.400 176.400 175.550 0.850 RESID 416 (F): CA 57.400 57.400 55.972 1.428 RESID 416 (F): CB 38.700 38.700 41.299 -2.599 RESID 416 (F): H 7.610 7.610 7.370 0.240 RESID 417 (G): N 113.000 113.000 107.145 5.855 RESID 417 (G): C 174.300 174.300 172.745 1.555 RESID 417 (G): CA 42.900 42.900 46.088 -3.188 RESID 417 (G): H 9.740 9.740 9.187 0.553 RESID 418 (D): N 121.500 121.500 118.375 3.125 RESID 418 (D): HA 3.940 3.940 4.677 -0.737 RESID 418 (D): C 177.900 177.900 176.490 1.410 RESID 418 (D): CA 57.600 57.600 55.192 2.408 RESID 418 (D): CB 39.700 39.700 42.676 -2.977 RESID 418 (D): H 8.680 8.680 8.525 0.155 RESID 419 (Q): N 116.400 116.400 119.353 -2.953 RESID 419 (Q): HA 3.910 3.910 4.342 -0.432 RESID 419 (Q): C 177.600 177.600 175.566 2.034 RESID 419 (Q): CA 58.000 58.000 57.681 0.319 RESID 419 (Q): CB 27.400 27.400 28.240 -0.840 RESID 419 (Q): H 8.780 8.780 8.377 0.403 RESID 420 (D): N 117.500 117.500 117.251 0.249 RESID 420 (D): HA 4.010 4.010 4.582 -0.572 RESID 420 (D): C 178.000 178.000 177.713 0.287 RESID 420 (D): CA 56.700 56.700 53.912 2.788 RESID 420 (D): CB 39.800 39.800 40.573 -0.773 RESID 420 (D): H 7.210 7.210 8.398 -1.188 RESID 421 (I): N 117.000 117.000 121.146 -4.146 RESID 421 (I): HA 4.080 4.080 3.941 0.139 RESID 421 (I): C 176.500 176.500 176.796 -0.296 RESID 421 (I): CA 64.000 64.000 64.200 -0.200 RESID 421 (I): CB 37.300 37.300 37.838 -0.538 RESID 421 (I): H 7.610 7.610 7.816 -0.206 RESID 422 (L): N 123.200 123.200 115.505 7.695 RESID 422 (L): HA 3.760 3.760 4.163 -0.403 RESID 422 (L): C 177.800 177.800 176.881 0.919 RESID 422 (L): CA 58.600 58.600 56.216 2.384 RESID 422 (L): CB 41.200 41.200 41.459 -0.259 RESID 422 (L): H 7.870 7.870 7.816 0.054 RESID 423 (Q): N 115.600 115.600 115.677 -0.077 RESID 423 (Q): HA 3.880 3.880 4.388 -0.508 RESID 423 (Q): C 177.800 177.800 175.582 2.218 RESID 423 (Q): CA 58.600 58.600 55.951 2.649 RESID 423 (Q): CB 27.900 27.900 30.019 -2.119 RESID 423 (Q): H 7.860 7.860 7.806 0.054 RESID 424 (M): N 115.500 115.500 118.679 -3.179 RESID 424 (M): HA 3.910 3.910 4.352 -0.442 RESID 424 (M): C 175.500 175.500 175.220 0.280 RESID 424 (M): CA 57.800 57.800 55.927 1.873 RESID 424 (M): CB 34.300 34.300 34.671 -0.371 RESID 424 (M): H 7.560 7.560 7.816 -0.256 RESID 425 (F): N 112.300 112.300 117.252 -4.952 RESID 425 (F): HA 4.700 4.700 4.807 -0.107 RESID 425 (F): C 177.300 177.300 177.413 -0.113 RESID 425 (F): CA 59.900 59.900 57.561 2.339 RESID 425 (F): CB 38.500 38.500 39.828 -1.328 RESID 425 (F): H 7.680 7.680 8.344 -0.664 RESID 426 (M): N 127.400 127.400 119.820 7.580 RESID 426 (M): HA 4.630 4.630 4.565 0.065 RESID 426 (M): C 173.800 173.800 175.533 -1.733 RESID 426 (M): CA 59.100 59.100 58.293 0.807 RESID 426 (M): CB 31.800 31.800 30.452 1.348 RESID 426 (M): H 8.540 8.540 8.359 0.181 RESID 427 (P): HA 4.010 4.010 4.195 -0.185 RESID 427 (P): C 176.800 176.800 176.009 0.791 RESID 427 (P): CA 65.200 65.200 63.939 1.261 RESID 427 (P): CB 30.600 30.600 31.049 -0.449 RESID 428 (F): N 110.000 110.000 119.407 -9.407 RESID 428 (F): HA 4.270 4.270 4.643 -0.373 RESID 428 (F): C 174.600 174.600 176.324 -1.724 RESID 428 (F): CA 57.700 57.700 58.178 -0.478 RESID 428 (F): CB 38.000 38.000 39.458 -1.458 RESID 428 (F): H 6.560 6.560 7.263 -0.703 RESID 429 (G): N 105.500 105.500 106.430 -0.930 RESID 429 (G): C 170.100 170.100 172.311 -2.211 RESID 429 (G): CA 44.400 44.400 42.919 1.481 RESID 429 (G): H 7.650 7.650 7.754 -0.104 RESID 430 (N): N 117.400 117.400 116.909 0.491 RESID 430 (N): HA 4.630 4.630 4.474 0.156 RESID 430 (N): C 173.200 173.200 176.871 -3.671 RESID 430 (N): CA 52.600 52.600 53.039 -0.439 RESID 430 (N): CB 37.200 37.200 39.388 -2.188 RESID 430 (N): H 9.020 9.020 8.235 0.785 RESID 431 (V): N 128.000 128.000 122.955 5.045 RESID 431 (V): HA 3.750 3.750 4.080 -0.330 RESID 431 (V): C 176.400 176.400 177.592 -1.192 RESID 431 (V): CA 61.800 61.800 64.601 -2.801 RESID 431 (V): CB 31.900 31.900 32.236 -0.336 RESID 431 (V): H 8.480 8.480 8.344 0.136 RESID 432 (I): N 128.000 128.000 116.405 11.595 RESID 432 (I): HA 3.920 3.920 3.615 0.305 RESID 432 (I): C 176.100 176.100 176.103 -0.003 RESID 432 (I): CA 62.500 62.500 63.534 -1.034 RESID 432 (I): CB 37.400 37.400 37.212 0.188 RESID 432 (I): H 8.840 8.840 8.213 0.627 RESID 433 (S): N 113.600 113.600 113.679 -0.079 RESID 433 (S): HA 4.440 4.440 4.625 -0.185 RESID 433 (S): C 171.000 171.000 172.242 -1.242 RESID 433 (S): CA 57.300 57.300 57.832 -0.532 RESID 433 (S): CB 65.200 65.200 66.245 -1.045 RESID 433 (S): H 7.280 7.280 8.059 -0.779 RESID 434 (A): N 125.700 125.700 123.937 1.763 RESID 434 (A): HA 4.910 4.910 5.001 -0.091 RESID 434 (A): C 174.600 174.600 175.682 -1.082 RESID 434 (A): CA 51.000 51.000 50.345 0.655 RESID 434 (A): CB 21.200 21.200 22.715 -1.515 RESID 434 (A): H 8.270 8.270 8.278 -0.008 RESID 435 (K): N 120.900 120.900 121.623 -0.723 RESID 435 (K): HA 4.470 4.470 4.511 -0.041 RESID 435 (K): C 173.800 173.800 174.209 -0.409 RESID 435 (K): CA 53.700 53.700 55.391 -1.691 RESID 435 (K): CB 36.400 36.400 35.292 1.108 RESID 435 (K): H 8.490 8.490 8.161 0.329 RESID 436 (V): N 122.200 122.200 123.586 -1.386 RESID 436 (V): HA 3.920 3.920 4.254 -0.334 RESID 436 (V): C 175.100 175.100 174.227 0.873 RESID 436 (V): CA 63.600 63.600 62.149 1.451 RESID 436 (V): CB 33.500 33.500 32.070 1.430 RESID 436 (V): H 8.390 8.390 8.583 -0.193 RESID 437 (F): N 125.900 125.900 121.636 4.264 RESID 437 (F): HA 4.400 4.400 4.832 -0.432 RESID 437 (F): C 173.600 173.600 174.427 -0.827 RESID 437 (F): CA 57.700 57.700 56.495 1.205 RESID 437 (F): CB 39.000 39.000 42.905 -3.905 RESID 437 (F): H 8.250 8.250 7.661 0.589 RESID 438 (I): N 121.900 121.900 117.846 4.054 RESID 438 (I): HA 4.460 4.460 3.059 1.401 RESID 438 (I): C 175.700 175.700 174.117 1.583 RESID 438 (I): CA 58.300 58.300 62.520 -4.220 RESID 438 (I): CB 39.700 39.700 37.627 2.073 RESID 438 (I): H 8.520 8.520 6.989 1.531 RESID 439 (D): N 126.500 126.500 115.153 11.347 RESID 439 (D): HA 4.580 4.580 4.723 -0.143 RESID 439 (D): C 176.300 176.300 176.703 -0.403 RESID 439 (D): CA 53.600 53.600 54.235 -0.635 RESID 439 (D): CB 42.300 42.300 40.568 1.732 RESID 439 (D): H 8.730 8.730 8.252 0.478 RESID 440 (K): N 127.300 127.300 118.291 9.009 RESID 440 (K): HA 4.070 4.070 4.279 -0.209 RESID 440 (K): C 176.900 176.900 176.945 -0.045 RESID 440 (K): CA 57.800 57.800 57.221 0.579 RESID 440 (K): CB 32.100 32.100 32.501 -0.401 RESID 440 (K): H 8.930 8.930 8.432 0.498 RESID 441 (Q): N 117.400 117.400 115.105 2.295 RESID 441 (Q): HA 4.230 4.230 4.489 -0.259 RESID 441 (Q): C 177.200 177.200 174.867 2.333 RESID 441 (Q): CA 57.600 57.600 56.139 1.462 RESID 441 (Q): CB 28.800 28.800 29.898 -1.099 RESID 441 (Q): H 8.650 8.650 7.885 0.765 RESID 442 (T): N 107.300 107.300 113.813 -6.513 RESID 442 (T): HA 4.290 4.290 4.357 -0.067 RESID 442 (T): C 175.100 175.100 174.462 0.638 RESID 442 (T): CA 61.200 61.200 62.641 -1.441 RESID 442 (T): CB 70.300 70.300 69.367 0.933 RESID 442 (T): H 7.830 7.830 7.961 -0.131 RESID 443 (N): N 117.300 117.300 117.673 -0.373 RESID 443 (N): HA 4.300 4.300 4.724 -0.424 RESID 443 (N): C 173.400 173.400 175.218 -1.818 RESID 443 (N): CA 54.300 54.300 53.143 1.157 RESID 443 (N): CB 37.600 37.600 40.653 -3.053 RESID 443 (N): H 8.470 8.470 7.575 0.895 RESID 444 (L): N 118.000 118.000 118.823 -0.823 RESID 444 (L): HA 4.560 4.560 3.951 0.609 RESID 444 (L): C 176.700 176.700 176.250 0.450 RESID 444 (L): CA 53.300 53.300 55.923 -2.623 RESID 444 (L): CB 43.500 43.500 41.304 2.196 RESID 444 (L): H 7.660 7.660 7.912 -0.252 RESID 445 (S): N 115.500 115.500 114.617 0.883 RESID 445 (S): HA 4.460 4.460 4.037 0.423 RESID 445 (S): C 176.500 176.500 175.037 1.463 RESID 445 (S): CA 57.900 57.900 58.315 -0.415 RESID 445 (S): CB 63.500 63.500 63.376 0.124 RESID 445 (S): H 8.840 8.840 8.509 0.331 RESID 446 (K): N 125.200 125.200 118.092 7.108 RESID 446 (K): HA 4.500 4.500 3.719 0.781 RESID 446 (K): C 176.100 176.100 174.131 1.969 RESID 446 (K): CA 56.300 56.300 57.498 -1.198 RESID 446 (K): CB 32.200 32.200 31.117 1.083 RESID 446 (K): H 9.230 9.230 8.684 0.546 RESID 447 (C): N 113.000 113.000 116.601 -3.601 RESID 447 (C): C 172.500 172.500 172.562 -0.062 RESID 447 (C): CA 60.400 60.400 57.597 2.803 RESID 447 (C): CB 24.900 24.900 30.883 -5.983 RESID 447 (C): H 10.020 10.020 7.159 2.861 RESID 448 (F): N 115.200 115.200 118.350 -3.150 RESID 448 (F): HA 5.340 5.340 4.641 0.699 RESID 448 (F): C 172.400 172.400 175.218 -2.818 RESID 448 (F): CA 54.700 54.700 57.008 -2.308 RESID 448 (F): CB 42.000 42.000 41.998 0.002 RESID 448 (F): H 7.810 7.810 8.011 -0.201 RESID 449 (G): N 107.700 107.700 106.772 0.928 RESID 449 (G): C 170.100 170.100 172.681 -2.581 RESID 449 (G): CA 45.200 45.200 44.700 0.500 RESID 449 (G): H 9.310 9.310 8.343 0.967 RESID 450 (F): N 119.900 119.900 114.527 5.373 RESID 450 (F): HA 5.430 5.430 5.228 0.202 RESID 450 (F): C 172.800 172.800 173.066 -0.266 RESID 450 (F): CA 55.000 55.000 56.458 -1.458 RESID 450 (F): CB 43.600 43.600 41.048 2.552 RESID 450 (F): H 8.760 8.760 8.420 0.340 RESID 451 (V): N 123.800 123.800 117.666 6.134 RESID 451 (V): HA 4.290 4.290 4.644 -0.354 RESID 451 (V): C 172.400 172.400 175.774 -3.374 RESID 451 (V): CA 59.800 59.800 60.798 -0.998 RESID 451 (V): CB 36.100 36.100 35.956 0.144 RESID 451 (V): H 7.930 7.930 8.272 -0.342 RESID 452 (S): N 119.600 119.600 120.527 -0.927 RESID 452 (S): HA 5.120 5.120 4.874 0.246 RESID 452 (S): C 173.200 173.200 174.060 -0.860 RESID 452 (S): CA 55.700 55.700 56.468 -0.768 RESID 452 (S): CB 66.100 66.100 62.092 4.008 RESID 452 (S): H 8.540 8.540 8.455 0.085 RESID 453 (Y): N 121.400 121.400 122.946 -1.546 RESID 453 (Y): HA 5.380 5.380 4.675 0.705 RESID 453 (Y): C 173.600 173.600 177.321 -3.721 RESID 453 (Y): CA 56.500 56.500 59.342 -2.842 RESID 453 (Y): CB 42.200 42.200 38.429 3.771 RESID 453 (Y): H 8.380 8.380 7.677 0.703 RESID 454 (D): N 113.300 113.300 123.277 -9.977 RESID 454 (D): HA 4.490 4.490 4.370 0.120 RESID 454 (D): C 176.100 176.100 175.248 0.852 RESID 454 (D): CA 52.800 52.800 56.018 -3.218 RESID 454 (D): CB 40.400 40.400 41.528 -1.128 RESID 454 (D): H 7.860 7.860 8.393 -0.533 RESID 455 (N): N 113.800 113.800 112.645 1.155 RESID 455 (N): HA 5.050 5.050 5.055 -0.005 RESID 455 (N): C 173.100 173.100 173.947 -0.847 RESID 455 (N): CA 50.700 50.700 51.498 -0.798 RESID 455 (N): CB 41.100 41.100 40.110 0.990 RESID 455 (N): H 7.200 7.200 7.875 -0.675 RESID 456 (P): HA 4.170 4.170 4.594 -0.424 RESID 456 (P): C 177.300 177.300 177.271 0.029 RESID 456 (P): CA 64.200 64.200 64.825 -0.625 RESID 456 (P): CB 32.300 32.300 31.952 0.348 RESID 457 (V): N 120.900 120.900 110.825 10.075 RESID 457 (V): HA 3.620 3.620 4.358 -0.738 RESID 457 (V): C 179.000 179.000 176.108 2.892 RESID 457 (V): CA 65.900 65.900 62.975 2.925 RESID 457 (V): CB 30.800 30.800 31.386 -0.586 RESID 457 (V): H 8.120 8.120 7.953 0.167 RESID 458 (S): N 117.800 117.800 117.612 0.188 RESID 458 (S): HA 3.940 3.940 4.523 -0.583 RESID 458 (S): C 173.600 173.600 175.959 -2.359 RESID 458 (S): CA 61.100 61.100 60.541 0.559 RESID 458 (S): CB 62.400 62.400 63.791 -1.391 RESID 458 (S): H 7.830 7.830 7.761 0.069 RESID 459 (A): N 120.000 120.000 124.611 -4.611 RESID 459 (A): HA 3.750 3.750 4.412 -0.662 RESID 459 (A): C 178.100 178.100 178.142 -0.042 RESID 459 (A): CA 54.500 54.500 53.869 0.631 RESID 459 (A): CB 17.900 17.900 18.529 -0.629 RESID 459 (A): H 6.370 6.370 8.151 -1.781 RESID 460 (Q): N 116.100 116.100 118.361 -2.261 RESID 460 (Q): HA 3.830 3.830 4.080 -0.250 RESID 460 (Q): C 178.000 178.000 176.367 1.633 RESID 460 (Q): CA 58.500 58.500 57.882 0.618 RESID 460 (Q): CB 27.400 27.400 28.142 -0.742 RESID 460 (Q): H 7.710 7.710 8.717 -1.007 RESID 461 (A): N 122.800 122.800 119.892 2.908 RESID 461 (A): HA 3.960 3.960 4.251 -0.291 RESID 461 (A): C 179.500 179.500 176.792 2.708 RESID 461 (A): CA 54.500 54.500 52.141 2.359 RESID 461 (A): CB 17.500 17.500 19.379 -1.879 RESID 461 (A): H 7.880 7.880 7.564 0.316 RESID 462 (A): N 121.400 121.400 119.497 1.903 RESID 462 (A): HA 2.400 2.400 3.555 -1.155 RESID 462 (A): C 179.400 179.400 177.887 1.513 RESID 462 (A): CA 54.100 54.100 52.968 1.132 RESID 462 (A): CB 18.700 18.700 20.331 -1.631 RESID 462 (A): H 7.860 7.860 7.636 0.224 RESID 463 (I): N 118.600 118.600 117.908 0.692 RESID 463 (I): HA 3.240 3.240 3.912 -0.672 RESID 463 (I): C 177.500 177.500 176.117 1.383 RESID 463 (I): CA 66.000 66.000 62.068 3.932 RESID 463 (I): CB 38.300 38.300 38.034 0.266 RESID 463 (I): H 8.090 8.090 8.133 -0.043 RESID 464 (Q): N 117.000 117.000 116.725 0.275 RESID 464 (Q): HA 3.870 3.870 4.399 -0.529 RESID 464 (Q): C 177.700 177.700 175.107 2.593 RESID 464 (Q): CA 58.200 58.200 55.977 2.223 RESID 464 (Q): CB 27.900 27.900 29.577 -1.677 RESID 464 (Q): H 7.780 7.780 8.113 -0.333 RESID 465 (A): N 117.200 117.200 120.588 -3.388 RESID 465 (A): HA 4.230 4.230 4.492 -0.262 RESID 465 (A): C 179.200 179.200 176.384 2.816 RESID 465 (A): CA 53.800 53.800 52.794 1.006 RESID 465 (A): CB 21.100 21.100 20.189 0.911 RESID 465 (A): H 7.540 7.540 7.314 0.226 RESID 466 (M): N 110.800 110.800 117.360 -6.560 RESID 466 (M): HA 4.820 4.820 4.525 0.295 RESID 466 (M): C 177.600 177.600 175.122 2.478 RESID 466 (M): CA 53.300 53.300 55.311 -2.011 RESID 466 (M): CB 31.600 31.600 35.605 -4.005 RESID 466 (M): H 8.230 8.230 7.718 0.512 RESID 467 (N): N 119.100 119.100 118.904 0.196 RESID 467 (N): HA 4.490 4.490 4.769 -0.279 RESID 467 (N): C 176.300 176.300 176.858 -0.558 RESID 467 (N): CA 56.200 56.200 54.228 1.972 RESID 467 (N): CB 38.200 38.200 38.607 -0.407 RESID 467 (N): H 8.560 8.560 7.816 0.744 RESID 468 (G): N 117.900 117.900 114.035 3.865 RESID 468 (G): C 172.800 172.800 174.278 -1.478 RESID 468 (G): CA 45.300 45.300 46.071 -0.771 RESID 468 (G): H 8.930 8.930 9.107 -0.177 RESID 469 (F): N 123.300 123.300 119.952 3.348 RESID 469 (F): HA 4.190 4.190 4.617 -0.427 RESID 469 (F): C 174.400 174.400 174.649 -0.249 RESID 469 (F): CA 58.700 58.700 57.960 0.740 RESID 469 (F): CB 40.600 40.600 40.106 0.494 RESID 469 (F): H 7.950 7.950 7.614 0.336 RESID 470 (Q): N 129.200 129.200 118.734 10.466 RESID 470 (Q): HA 4.590 4.590 3.974 0.616 RESID 470 (Q): C 174.100 174.100 174.076 0.024 RESID 470 (Q): CA 55.500 55.500 56.806 -1.306 RESID 470 (Q): CB 28.800 28.800 28.297 0.503 RESID 470 (Q): H 8.330 8.330 8.266 0.064 RESID 471 (I): N 126.300 126.300 124.068 2.232 RESID 471 (I): HA 4.170 4.170 4.256 -0.086 RESID 471 (I): C 175.400 175.400 175.029 0.371 RESID 471 (I): CA 59.600 59.600 60.404 -0.805 RESID 471 (I): CB 39.100 39.100 39.899 -0.799 RESID 471 (I): H 8.440 8.440 8.364 0.076 RESID 472 (G): N 117.500 117.500 116.210 1.290 RESID 472 (G): C 174.700 174.700 174.331 0.369 RESID 472 (G): CA 46.500 46.500 45.428 1.072 RESID 472 (G): H 8.980 8.980 8.590 0.390 RESID 473 (M): N 124.100 124.100 118.885 5.215 RESID 473 (M): HA 4.380 4.380 4.499 -0.119 RESID 473 (M): C 175.700 175.700 176.035 -0.335 RESID 473 (M): CA 55.000 55.000 56.294 -1.294 RESID 473 (M): CB 32.900 32.900 32.185 0.715 RESID 473 (M): H 9.070 9.070 8.404 0.666 RESID 474 (K): N 118.700 118.700 118.328 0.372 RESID 474 (K): HA 4.480 4.480 4.633 -0.153 RESID 474 (K): C 174.300 174.300 174.828 -0.528 RESID 474 (K): CA 54.600 54.600 54.522 0.078 RESID 474 (K): CB 35.100 35.100 34.694 0.406 RESID 474 (K): H 7.770 7.770 7.342 0.428 RESID 475 (R): N 119.600 119.600 119.423 0.177 RESID 475 (R): HA 4.800 4.800 4.241 0.559 RESID 475 (R): C 175.700 175.700 173.924 1.776 RESID 475 (R): CA 54.000 54.000 56.333 -2.333 RESID 475 (R): CB 31.300 31.300 30.474 0.826 RESID 475 (R): H 8.350 8.350 8.452 -0.102 RESID 476 (L): N 123.500 123.500 120.810 2.690 RESID 476 (L): HA 4.430 4.430 4.693 -0.263 RESID 476 (L): C 177.600 177.600 174.910 2.690 RESID 476 (L): CA 55.500 55.500 53.442 2.058 RESID 476 (L): CB 42.800 42.800 45.282 -2.482 RESID 476 (L): H 9.130 9.130 8.164 0.966 RESID 477 (K): N 123.200 123.200 125.751 -2.551 RESID 477 (K): HA 5.160 5.160 4.929 0.231 RESID 477 (K): C 174.100 174.100 173.995 0.105 RESID 477 (K): CA 54.500 54.500 55.641 -1.141 RESID 477 (K): CB 34.900 34.900 35.821 -0.921 RESID 477 (K): H 8.090 8.090 8.469 -0.379 RESID 478 (V): N 127.100 127.100 122.770 4.330 RESID 478 (V): HA 4.900 4.900 4.410 0.490 RESID 478 (V): C 173.700 173.700 173.565 0.135 RESID 478 (V): CA 61.000 61.000 61.505 -0.505 RESID 478 (V): CB 33.700 33.700 34.851 -1.151 RESID 478 (V): H 8.820 8.820 8.520 0.300 RESID 479 (Q): N 123.600 123.600 122.164 1.436 RESID 479 (Q): HA 4.810 4.810 4.621 0.189 RESID 479 (Q): C 173.600 173.600 173.356 0.244 RESID 479 (Q): CA 53.200 53.200 54.373 -1.173 RESID 479 (Q): CB 33.500 33.500 32.880 0.620 RESID 479 (Q): H 9.130 9.130 8.350 0.780 RESID 480 (L): N 123.200 123.200 120.777 2.423 RESID 480 (L): HA 4.440 4.440 4.750 -0.310 RESID 480 (L): C 177.100 177.100 177.241 -0.141 RESID 480 (L): CA 54.600 54.600 52.994 1.606 RESID 480 (L): CB 42.400 42.400 42.539 -0.139 RESID 480 (L): H 8.840 8.840 8.307 0.533 RESID 481 (K): N 124.500 124.500 117.218 7.282 RESID 481 (K): HA 4.310 4.310 3.910 0.400 RESID 481 (K): C 175.200 175.200 177.282 -2.082 RESID 481 (K): CA 56.700 56.700 57.761 -1.062 RESID 481 (K): CB 33.100 33.100 30.422 2.678 RESID 481 (K): H 8.400 8.400 8.704 -0.303 RESID 482 (R): N 126.600 126.600 117.328 9.272 RESID 482 (R): HA 4.350 4.350 4.035 0.315 RESID 482 (R): C 175.800 175.800 175.122 0.678 RESID 482 (R): CA 55.600 55.600 57.078 -1.478 RESID 482 (R): CB 31.100 31.100 29.148 1.952 RESID 482 (R): H 8.770 8.770 7.777 0.993 RESID 483 (S): N 118.100 118.100 111.720 6.380 RESID 483 (S): HA 4.400 4.400 4.441 -0.041 RESID 483 (S): C 174.200 174.200 173.940 0.260 RESID 483 (S): CA 58.000 58.000 57.442 0.558 RESID 483 (S): CB 63.500 63.500 63.475 0.025 RESID 483 (S): H 8.610 8.610 7.007 1.603 RESID 484 (K): N 123.000 123.000 120.183 2.817 RESID 484 (K): HA 4.210 4.210 4.332 -0.122 RESID 484 (K): C 175.900 175.900 176.142 -0.242 RESID 484 (K): CA 56.300 56.300 57.234 -0.934 RESID 484 (K): CB 32.500 32.500 32.431 0.070 RESID 484 (K): H 8.560 8.560 8.560 -0.000 RESID 485 (N): N 119.600 119.600 118.214 1.386 RESID 485 (N): HA 4.600 4.600 4.801 -0.201 RESID 485 (N): C 174.400 174.400 173.129 1.271 RESID 485 (N): CA 52.900 52.900 52.282 0.618 RESID 485 (N): CB 38.400 38.400 40.818 -2.418 RESID 485 (N): H 8.560 8.560 7.544 1.016 RESID 486 (D): N 121.100 121.100 120.086 1.014 RESID 486 (D): HA 4.520 4.520 4.579 -0.059 RESID 486 (D): C 175.700 175.700 176.021 -0.321 RESID 486 (D): CA 54.000 54.000 55.297 -1.297 RESID 486 (D): CB 40.800 40.800 41.428 -0.628 RESID 486 (D): H 8.250 8.250 8.593 -0.343 RESID 487 (S): N 115.400 115.400 118.665 -3.265 RESID 487 (S): HA 4.310 4.310 4.471 -0.161 RESID 487 (S): C 172.800 172.800 174.175 -1.375 RESID 487 (S): CA 57.700 57.700 57.714 -0.014 RESID 487 (S): CB 63.600 63.600 64.800 -1.200 RESID 487 (S): H 8.090 8.090 8.617 -0.527 RESID 488 (K): N 122.300 122.300 122.605 -0.305 RESID 488 (K): HA 4.050 4.050 4.088 -0.038 RESID 488 (K): C 174.500 174.500 174.580 -0.080 RESID 488 (K): CA 54.000 54.000 56.697 -2.697 RESID 488 (K): CB 32.400 32.400 31.765 0.635 RESID 488 (K): H 8.090 8.090 8.223 -0.133 RESID 489 (P): HA 4.280 4.280 4.611 -0.331 RESID 489 (P): C 175.000 175.000 175.926 -0.926 RESID 489 (P): CA 63.200 63.200 63.251 -0.051 RESID 489 (P): CB 31.100 31.100 32.430 -1.330 N HA C CA CB H RESID 396 (H): 3.679 -0.302 -0.034 -1.607 -0.258 -0.422 RESID 397 (M): 1.334 -0.273 0.044 -0.559 -0.932 -0.150 RESID 398 (Q): 4.809 0.223 -0.329 -1.513 1.795 0.181 RESID 399 (K): 4.108 0.075 -1.709 -1.934 0.479 -0.115 RESID 400 (E): 4.639 -0.048 0.360 0.142 2.249 0.470 RESID 401 (G): -0.119 ----- -1.162 -0.760 ----- 1.495 RESID 402 (P): ----- -0.071 -2.153 -2.132 0.150 ----- RESID 403 (E): 0.975 -0.427 1.345 1.360 -2.095 0.493 RESID 404 (G): 5.836 ----- -0.984 -0.325 ----- 0.133 RESID 405 (A): -3.507 0.291 -1.885 -1.545 3.900 0.110 RESID 406 (N): -1.736 0.149 -1.481 1.137 1.991 -0.520 RESID 407 (L): 2.838 0.864 -1.562 -3.373 4.455 1.360 RESID 408 (F): -4.213 0.429 -1.827 -0.617 4.927 1.056 RESID 409 (I): -2.336 1.008 -0.909 -3.667 3.419 0.846 RESID 410 (Y): -2.035 0.174 -0.295 0.214 1.537 1.364 RESID 411 (H): -2.837 0.344 -0.824 -0.252 -2.032 0.230 RESID 412 (L): -6.288 -0.256 0.330 -2.375 -0.600 -0.381 RESID 413 (P): ----- -0.057 0.832 -1.147 0.202 ----- RESID 414 (Q): 7.954 -0.190 -0.272 -0.388 -0.302 0.691 RESID 415 (E): -3.094 -0.295 1.211 2.775 -2.182 1.019 RESID 416 (F): 3.418 -0.303 0.850 1.428 -2.599 0.240 RESID 417 (G): 5.855 ----- 1.555 -3.188 ----- 0.553 RESID 418 (D): 3.125 -0.737 1.410 2.408 -2.977 0.155 RESID 419 (Q): -2.953 -0.432 2.034 0.319 -0.840 0.403 RESID 420 (D): 0.249 -0.572 0.287 2.788 -0.773 -1.188 RESID 421 (I): -4.146 0.139 -0.296 -0.200 -0.538 -0.206 RESID 422 (L): 7.695 -0.403 0.919 2.384 -0.259 0.054 RESID 423 (Q): -0.077 -0.508 2.218 2.649 -2.119 0.054 RESID 424 (M): -3.179 -0.442 0.280 1.873 -0.371 -0.256 RESID 425 (F): -4.952 -0.107 -0.113 2.339 -1.328 -0.664 RESID 426 (M): 7.580 0.065 -1.733 0.807 1.348 0.181 RESID 427 (P): ----- -0.185 0.791 1.261 -0.449 ----- RESID 428 (F): -9.407 -0.373 -1.724 -0.478 -1.458 -0.703 RESID 429 (G): -0.930 ----- -2.211 1.481 ----- -0.104 RESID 430 (N): 0.491 0.156 -3.671 -0.439 -2.188 0.785 RESID 431 (V): 5.045 -0.330 -1.192 -2.801 -0.336 0.136 RESID 432 (I): 11.595 0.305 -0.003 -1.034 0.188 0.627 RESID 433 (S): -0.079 -0.185 -1.242 -0.532 -1.045 -0.779 RESID 434 (A): 1.763 -0.091 -1.082 0.655 -1.515 -0.008 RESID 435 (K): -0.723 -0.041 -0.409 -1.691 1.108 0.329 RESID 436 (V): -1.386 -0.334 0.873 1.451 1.430 -0.193 RESID 437 (F): 4.264 -0.432 -0.827 1.205 -3.905 0.589 RESID 438 (I): 4.054 1.401 1.583 -4.220 2.073 1.531 RESID 439 (D): 11.347 -0.143 -0.403 -0.635 1.732 0.478 RESID 440 (K): 9.009 -0.209 -0.045 0.579 -0.401 0.498 RESID 441 (Q): 2.295 -0.259 2.333 1.462 -1.099 0.765 RESID 442 (T): -6.513 -0.067 0.638 -1.441 0.933 -0.131 RESID 443 (N): -0.373 -0.424 -1.818 1.157 -3.053 0.895 RESID 444 (L): -0.823 0.609 0.450 -2.623 2.196 -0.252 RESID 445 (S): 0.883 0.423 1.463 -0.415 0.124 0.331 RESID 446 (K): 7.108 0.781 1.969 -1.198 1.083 0.546 RESID 447 (C): -3.601 ----- -0.062 2.803 -5.983 2.861 RESID 448 (F): -3.150 0.699 -2.818 -2.308 0.002 -0.201 RESID 449 (G): 0.928 ----- -2.581 0.500 ----- 0.967 RESID 450 (F): 5.373 0.202 -0.266 -1.458 2.552 0.340 RESID 451 (V): 6.134 -0.354 -3.374 -0.998 0.144 -0.342 RESID 452 (S): -0.927 0.246 -0.860 -0.768 4.008 0.085 RESID 453 (Y): -1.546 0.705 -3.721 -2.842 3.771 0.703 RESID 454 (D): -9.977 0.120 0.852 -3.218 -1.128 -0.533 RESID 455 (N): 1.155 -0.005 -0.847 -0.798 0.990 -0.675 RESID 456 (P): ----- -0.424 0.029 -0.625 0.348 ----- RESID 457 (V): 10.075 -0.738 2.892 2.925 -0.586 0.167 RESID 458 (S): 0.188 -0.583 -2.359 0.559 -1.391 0.069 RESID 459 (A): -4.611 -0.662 -0.042 0.631 -0.629 -1.781 RESID 460 (Q): -2.261 -0.250 1.633 0.618 -0.742 -1.007 RESID 461 (A): 2.908 -0.291 2.708 2.359 -1.879 0.316 RESID 462 (A): 1.903 -1.155 1.513 1.132 -1.631 0.224 RESID 463 (I): 0.692 -0.672 1.383 3.932 0.266 -0.043 RESID 464 (Q): 0.275 -0.529 2.593 2.223 -1.677 -0.333 RESID 465 (A): -3.388 -0.262 2.816 1.006 0.911 0.226 RESID 466 (M): -6.560 0.295 2.478 -2.011 -4.005 0.512 RESID 467 (N): 0.196 -0.279 -0.558 1.972 -0.407 0.744 RESID 468 (G): 3.865 ----- -1.478 -0.771 ----- -0.177 RESID 469 (F): 3.348 -0.427 -0.249 0.740 0.494 0.336 RESID 470 (Q): 10.466 0.616 0.024 -1.306 0.503 0.064 RESID 471 (I): 2.232 -0.086 0.371 -0.805 -0.799 0.076 RESID 472 (G): 1.290 ----- 0.369 1.072 ----- 0.390 RESID 473 (M): 5.215 -0.119 -0.335 -1.294 0.715 0.666 RESID 474 (K): 0.372 -0.153 -0.528 0.078 0.406 0.428 RESID 475 (R): 0.177 0.559 1.776 -2.333 0.826 -0.102 RESID 476 (L): 2.690 -0.263 2.690 2.058 -2.482 0.966 RESID 477 (K): -2.551 0.231 0.105 -1.141 -0.921 -0.379 RESID 478 (V): 4.330 0.490 0.135 -0.505 -1.151 0.300 RESID 479 (Q): 1.436 0.189 0.244 -1.173 0.620 0.780 RESID 480 (L): 2.423 -0.310 -0.141 1.606 -0.139 0.533 RESID 481 (K): 7.282 0.400 -2.082 -1.062 2.678 -0.303 RESID 482 (R): 9.272 0.315 0.678 -1.478 1.952 0.993 RESID 483 (S): 6.380 -0.041 0.260 0.558 0.025 1.603 RESID 484 (K): 2.817 -0.122 -0.242 -0.934 0.070 -0.000 RESID 485 (N): 1.386 -0.201 1.271 0.618 -2.418 1.016 RESID 486 (D): 1.014 -0.059 -0.321 -1.297 -0.628 -0.343 RESID 487 (S): -3.265 -0.161 -1.375 -0.014 -1.200 -0.527 RESID 488 (K): -0.305 -0.038 -0.080 -2.697 0.635 -0.133 RESID 489 (P): ----- -0.331 -0.926 -0.051 -1.330 ----- DATA CS_STAT_INFO N RMS: 4.615 ppm Count: 90 Average Difference: -1.259 +/- 4.465 ppm DATA CS_STAT_INFO HA RMS: 0.431 ppm Count: 101 Average Difference: 0.042 +/- 0.431 ppm DATA CS_STAT_INFO C RMS: 1.476 ppm Count: 95 Average Difference: 0.060 +/- 1.482 ppm DATA CS_STAT_INFO CA RMS: 1.714 ppm Count: 95 Average Difference: 0.160 +/- 1.715 ppm DATA CS_STAT_INFO CB RMS: 1.907 ppm Count: 88 Average Difference: 0.107 +/- 1.915 ppm DATA CS_STAT_INFO HN RMS: 0.703 ppm Count: 90 Average Difference: -0.234 +/- 0.667 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 395 (S): N 115.500 115.500 115.772 -0.272 RESID 395 (S): HA 4.300 4.300 5.019 -0.719 RESID 395 (S): C 173.900 173.900 172.571 1.329 RESID 395 (S): CA 57.900 57.900 57.044 0.856 RESID 395 (S): CB 63.400 63.400 65.641 -2.241 RESID 395 (S): H 8.200 8.200 8.581 -0.381 RESID 396 (H): N 123.500 123.500 118.602 4.898 RESID 396 (H): HA 4.560 4.560 4.821 -0.261 RESID 396 (H): C 174.100 174.100 173.860 0.240 RESID 396 (H): CA 53.700 53.700 56.030 -2.330 RESID 396 (H): CB 32.200 32.200 31.489 0.711 RESID 396 (H): H 8.120 8.120 8.398 -0.278 RESID 397 (M): N 121.200 121.200 120.987 0.213 RESID 397 (M): HA 4.320 4.320 4.667 -0.347 RESID 397 (M): C 175.400 175.400 175.673 -0.273 RESID 397 (M): CA 55.000 55.000 54.900 0.100 RESID 397 (M): CB 32.500 32.500 34.233 -1.733 RESID 397 (M): H 8.300 8.300 8.182 0.118 RESID 398 (Q): N 122.100 122.100 121.226 0.874 RESID 398 (Q): HA 4.190 4.190 4.030 0.160 RESID 398 (Q): C 174.800 174.800 174.625 0.175 RESID 398 (Q): CA 55.200 55.200 57.748 -2.548 RESID 398 (Q): CB 28.900 28.900 28.638 0.262 RESID 398 (Q): H 8.540 8.540 8.740 -0.200 RESID 399 (K): N 123.000 123.000 120.959 2.041 RESID 399 (K): HA 4.220 4.220 4.439 -0.219 RESID 399 (K): C 174.800 174.800 175.389 -0.589 RESID 399 (K): CA 55.600 55.600 55.647 -0.047 RESID 399 (K): CB 33.000 33.000 34.552 -1.552 RESID 399 (K): H 8.180 8.180 8.348 -0.168 RESID 400 (E): N 122.000 122.000 117.697 4.303 RESID 400 (E): HA 4.430 4.430 4.202 0.228 RESID 400 (E): C 176.400 176.400 175.226 1.174 RESID 400 (E): CA 55.400 55.400 57.257 -1.857 RESID 400 (E): CB 31.400 31.400 28.315 3.085 RESID 400 (E): H 8.350 8.350 8.543 -0.193 RESID 401 (G): N 109.500 109.500 104.858 4.642 RESID 401 (G): C 171.500 171.500 172.601 -1.101 RESID 401 (G): CA 43.700 43.700 44.385 -0.685 RESID 401 (G): H 9.050 9.050 7.916 1.134 RESID 402 (P): HA 4.420 4.420 4.479 -0.059 RESID 402 (P): C 173.900 173.900 176.628 -2.728 RESID 402 (P): CA 61.900 61.900 64.117 -2.217 RESID 402 (P): CB 32.200 32.200 32.880 -0.680 RESID 403 (E): N 119.600 119.600 117.112 2.488 RESID 403 (E): HA 3.960 3.960 4.424 -0.464 RESID 403 (E): C 177.300 177.300 176.155 1.145 RESID 403 (E): CA 58.100 58.100 56.672 1.428 RESID 403 (E): CB 29.000 29.000 30.759 -1.759 RESID 403 (E): H 8.420 8.420 8.107 0.313 RESID 404 (G): N 112.800 112.800 106.724 6.076 RESID 404 (G): C 173.300 173.300 173.681 -0.381 RESID 404 (G): CA 44.900 44.900 45.521 -0.621 RESID 404 (G): H 8.500 8.500 8.229 0.271 RESID 405 (A): N 120.000 120.000 124.129 -4.129 RESID 405 (A): HA 4.550 4.550 4.126 0.424 RESID 405 (A): C 174.100 174.100 175.320 -1.220 RESID 405 (A): CA 50.500 50.500 51.753 -1.253 RESID 405 (A): CB 20.800 20.800 17.095 3.705 RESID 405 (A): H 8.360 8.360 8.290 0.070 RESID 406 (N): N 115.500 115.500 118.328 -2.828 RESID 406 (N): HA 5.190 5.190 5.139 0.051 RESID 406 (N): C 172.900 172.900 174.583 -1.683 RESID 406 (N): CA 52.600 52.600 51.214 1.386 RESID 406 (N): CB 40.900 40.900 39.603 1.297 RESID 406 (N): H 7.690 7.690 7.910 -0.220 RESID 407 (L): N 123.400 123.400 124.245 -0.845 RESID 407 (L): HA 4.960 4.960 4.482 0.478 RESID 407 (L): C 174.900 174.900 176.653 -1.753 RESID 407 (L): CA 53.100 53.100 53.434 -0.334 RESID 407 (L): CB 45.400 45.400 40.359 5.041 RESID 407 (L): H 9.290 9.290 7.661 1.629 RESID 408 (F): N 118.700 118.700 123.167 -4.467 RESID 408 (F): HA 5.300 5.300 4.527 0.773 RESID 408 (F): C 174.200 174.200 175.712 -1.512 RESID 408 (F): CA 56.300 56.300 59.733 -3.433 RESID 408 (F): CB 42.700 42.700 37.588 5.112 RESID 408 (F): H 9.150 9.150 7.402 1.748 RESID 409 (I): N 120.800 120.800 118.004 2.796 RESID 409 (I): HA 4.970 4.970 4.759 0.211 RESID 409 (I): C 173.900 173.900 174.587 -0.687 RESID 409 (I): CA 59.000 59.000 60.274 -1.274 RESID 409 (I): CB 40.400 40.400 40.887 -0.487 RESID 409 (I): H 8.380 8.380 8.555 -0.175 RESID 410 (Y): N 123.200 123.200 122.550 0.650 RESID 410 (Y): HA 4.940 4.940 4.891 0.049 RESID 410 (Y): C 174.300 174.300 174.256 0.044 RESID 410 (Y): CA 56.200 56.200 57.841 -1.641 RESID 410 (Y): CB 40.800 40.800 39.110 1.690 RESID 410 (Y): H 9.440 9.440 8.684 0.756 RESID 411 (H): N 112.100 112.100 119.331 -7.231 RESID 411 (H): HA 4.450 4.450 4.733 -0.283 RESID 411 (H): C 173.300 173.300 174.905 -1.605 RESID 411 (H): CA 55.900 55.900 54.322 1.577 RESID 411 (H): CB 26.200 26.200 29.510 -3.310 RESID 411 (H): H 8.580 8.580 7.904 0.676 RESID 412 (L): N 115.100 115.100 115.319 -0.219 RESID 412 (L): HA 3.960 3.960 4.740 -0.780 RESID 412 (L): C 175.100 175.100 174.994 0.106 RESID 412 (L): CA 52.400 52.400 54.775 -2.375 RESID 412 (L): CB 42.000 42.000 40.536 1.464 RESID 412 (L): H 7.560 7.560 7.876 -0.316 RESID 413 (P): HA 4.270 4.270 4.465 -0.195 RESID 413 (P): C 177.600 177.600 175.998 1.602 RESID 413 (P): CA 62.300 62.300 62.477 -0.177 RESID 413 (P): CB 32.200 32.200 32.623 -0.423 RESID 414 (Q): N 125.500 125.500 122.775 2.725 RESID 414 (Q): HA 4.080 4.080 4.347 -0.267 RESID 414 (Q): C 175.400 175.400 175.636 -0.236 RESID 414 (Q): CA 57.000 57.000 57.270 -0.270 RESID 414 (Q): CB 28.500 28.500 30.864 -2.364 RESID 414 (Q): H 9.170 9.170 8.105 1.065 RESID 415 (E): N 115.300 115.300 118.294 -2.994 RESID 415 (E): HA 4.260 4.260 4.492 -0.232 RESID 415 (E): C 176.700 176.700 175.302 1.398 RESID 415 (E): CA 58.700 58.700 56.633 2.067 RESID 415 (E): CB 28.300 28.300 31.216 -2.916 RESID 415 (E): H 9.390 9.390 8.597 0.793 RESID 416 (F): N 121.700 121.700 113.478 8.222 RESID 416 (F): HA 4.610 4.610 5.476 -0.866 RESID 416 (F): C 176.400 176.400 173.788 2.612 RESID 416 (F): CA 57.400 57.400 55.800 1.600 RESID 416 (F): CB 38.700 38.700 40.418 -1.718 RESID 416 (F): H 7.610 7.610 7.306 0.304 RESID 417 (G): N 113.000 113.000 108.091 4.909 RESID 417 (G): C 174.300 174.300 173.403 0.897 RESID 417 (G): CA 42.900 42.900 46.565 -3.665 RESID 417 (G): H 9.740 9.740 9.607 0.133 RESID 418 (D): N 121.500 121.500 115.995 5.505 RESID 418 (D): HA 3.940 3.940 4.748 -0.808 RESID 418 (D): C 177.900 177.900 176.954 0.946 RESID 418 (D): CA 57.600 57.600 54.668 2.932 RESID 418 (D): CB 39.700 39.700 41.100 -1.400 RESID 418 (D): H 8.680 8.680 7.725 0.955 RESID 419 (Q): N 116.400 116.400 119.561 -3.161 RESID 419 (Q): HA 3.910 3.910 4.208 -0.298 RESID 419 (Q): C 177.600 177.600 175.548 2.052 RESID 419 (Q): CA 58.000 58.000 58.299 -0.299 RESID 419 (Q): CB 27.400 27.400 28.900 -1.500 RESID 419 (Q): H 8.780 8.780 8.457 0.323 RESID 420 (D): N 117.500 117.500 116.394 1.106 RESID 420 (D): HA 4.010 4.010 4.666 -0.656 RESID 420 (D): C 178.000 178.000 177.430 0.570 RESID 420 (D): CA 56.700 56.700 53.517 3.183 RESID 420 (D): CB 39.800 39.800 40.411 -0.611 RESID 420 (D): H 7.210 7.210 8.429 -1.219 RESID 421 (I): N 117.000 117.000 121.234 -4.234 RESID 421 (I): HA 4.080 4.080 4.017 0.063 RESID 421 (I): C 176.500 176.500 176.170 0.330 RESID 421 (I): CA 64.000 64.000 63.585 0.415 RESID 421 (I): CB 37.300 37.300 38.196 -0.896 RESID 421 (I): H 7.610 7.610 7.910 -0.300 RESID 422 (L): N 123.200 123.200 119.823 3.377 RESID 422 (L): HA 3.760 3.760 4.129 -0.369 RESID 422 (L): C 177.800 177.800 176.784 1.016 RESID 422 (L): CA 58.600 58.600 56.304 2.296 RESID 422 (L): CB 41.200 41.200 41.562 -0.362 RESID 422 (L): H 7.870 7.870 8.150 -0.280 RESID 423 (Q): N 115.600 115.600 117.548 -1.948 RESID 423 (Q): HA 3.880 3.880 4.294 -0.414 RESID 423 (Q): C 177.800 177.800 175.632 2.168 RESID 423 (Q): CA 58.600 58.600 55.793 2.807 RESID 423 (Q): CB 27.900 27.900 30.312 -2.412 RESID 423 (Q): H 7.860 7.860 7.690 0.170 RESID 424 (M): N 115.500 115.500 118.786 -3.286 RESID 424 (M): HA 3.910 3.910 4.218 -0.308 RESID 424 (M): C 175.500 175.500 175.302 0.198 RESID 424 (M): CA 57.800 57.800 55.937 1.863 RESID 424 (M): CB 34.300 34.300 34.089 0.211 RESID 424 (M): H 7.560 7.560 7.875 -0.315 RESID 425 (F): N 112.300 112.300 115.837 -3.537 RESID 425 (F): HA 4.700 4.700 4.588 0.112 RESID 425 (F): C 177.300 177.300 176.942 0.358 RESID 425 (F): CA 59.900 59.900 58.221 1.679 RESID 425 (F): CB 38.500 38.500 40.095 -1.595 RESID 425 (F): H 7.680 7.680 7.670 0.010 RESID 426 (M): N 127.400 127.400 119.326 8.074 RESID 426 (M): HA 4.630 4.630 4.227 0.403 RESID 426 (M): C 173.800 173.800 174.982 -1.182 RESID 426 (M): CA 59.100 59.100 59.140 -0.040 RESID 426 (M): CB 31.800 31.800 30.166 1.633 RESID 426 (M): H 8.540 8.540 8.423 0.117 RESID 427 (P): HA 4.010 4.010 4.201 -0.191 RESID 427 (P): C 176.800 176.800 176.703 0.097 RESID 427 (P): CA 65.200 65.200 63.849 1.351 RESID 427 (P): CB 30.600 30.600 31.320 -0.720 RESID 428 (F): N 110.000 110.000 119.586 -9.586 RESID 428 (F): HA 4.270 4.270 4.578 -0.308 RESID 428 (F): C 174.600 174.600 176.974 -2.374 RESID 428 (F): CA 57.700 57.700 59.242 -1.542 RESID 428 (F): CB 38.000 38.000 39.880 -1.881 RESID 428 (F): H 6.560 6.560 7.482 -0.922 RESID 429 (G): N 105.500 105.500 104.578 0.922 RESID 429 (G): C 170.100 170.100 171.348 -1.248 RESID 429 (G): CA 44.400 44.400 44.541 -0.141 RESID 429 (G): H 7.650 7.650 7.582 0.068 RESID 430 (N): N 117.400 117.400 117.322 0.078 RESID 430 (N): HA 4.630 4.630 4.522 0.108 RESID 430 (N): C 173.200 173.200 176.368 -3.168 RESID 430 (N): CA 52.600 52.600 52.464 0.136 RESID 430 (N): CB 37.200 37.200 39.361 -2.160 RESID 430 (N): H 9.020 9.020 8.083 0.937 RESID 431 (V): N 128.000 128.000 124.224 3.776 RESID 431 (V): HA 3.750 3.750 3.986 -0.236 RESID 431 (V): C 176.400 176.400 177.008 -0.608 RESID 431 (V): CA 61.800 61.800 63.306 -1.506 RESID 431 (V): CB 31.900 31.900 32.071 -0.171 RESID 431 (V): H 8.480 8.480 8.276 0.204 RESID 432 (I): N 128.000 128.000 116.855 11.145 RESID 432 (I): HA 3.920 3.920 3.513 0.407 RESID 432 (I): C 176.100 176.100 176.025 0.075 RESID 432 (I): CA 62.500 62.500 63.652 -1.152 RESID 432 (I): CB 37.400 37.400 36.778 0.622 RESID 432 (I): H 8.840 8.840 8.526 0.314 RESID 433 (S): N 113.600 113.600 113.743 -0.143 RESID 433 (S): HA 4.440 4.440 4.569 -0.129 RESID 433 (S): C 171.000 171.000 171.950 -0.950 RESID 433 (S): CA 57.300 57.300 58.228 -0.928 RESID 433 (S): CB 65.200 65.200 66.100 -0.900 RESID 433 (S): H 7.280 7.280 7.929 -0.649 RESID 434 (A): N 125.700 125.700 125.680 0.020 RESID 434 (A): HA 4.910 4.910 4.534 0.377 RESID 434 (A): C 174.600 174.600 175.329 -0.729 RESID 434 (A): CA 51.000 51.000 50.876 0.124 RESID 434 (A): CB 21.200 21.200 21.977 -0.777 RESID 434 (A): H 8.270 8.270 8.387 -0.117 RESID 435 (K): N 120.900 120.900 119.664 1.236 RESID 435 (K): HA 4.470 4.470 4.666 -0.196 RESID 435 (K): C 173.800 173.800 174.314 -0.514 RESID 435 (K): CA 53.700 53.700 55.330 -1.630 RESID 435 (K): CB 36.400 36.400 35.345 1.055 RESID 435 (K): H 8.490 8.490 7.423 1.067 RESID 436 (V): N 122.200 122.200 118.832 3.368 RESID 436 (V): HA 3.920 3.920 4.372 -0.452 RESID 436 (V): C 175.100 175.100 175.531 -0.431 RESID 436 (V): CA 63.600 63.600 61.876 1.724 RESID 436 (V): CB 33.500 33.500 33.219 0.281 RESID 436 (V): H 8.390 8.390 8.645 -0.255 RESID 437 (F): N 125.900 125.900 119.644 6.256 RESID 437 (F): HA 4.400 4.400 4.213 0.187 RESID 437 (F): C 173.600 173.600 174.644 -1.044 RESID 437 (F): CA 57.700 57.700 58.911 -1.211 RESID 437 (F): CB 39.000 39.000 37.650 1.350 RESID 437 (F): H 8.250 8.250 8.351 -0.101 RESID 438 (I): N 121.900 121.900 119.761 2.139 RESID 438 (I): HA 4.460 4.460 4.170 0.290 RESID 438 (I): C 175.700 175.700 174.623 1.077 RESID 438 (I): CA 58.300 58.300 60.661 -2.361 RESID 438 (I): CB 39.700 39.700 39.233 0.467 RESID 438 (I): H 8.520 8.520 7.765 0.755 RESID 439 (D): N 126.500 126.500 120.716 5.784 RESID 439 (D): HA 4.580 4.580 4.315 0.265 RESID 439 (D): C 176.300 176.300 176.204 0.096 RESID 439 (D): CA 53.600 53.600 55.448 -1.848 RESID 439 (D): CB 42.300 42.300 39.383 2.917 RESID 439 (D): H 8.730 8.730 8.323 0.407 RESID 440 (K): N 127.300 127.300 115.948 11.352 RESID 440 (K): HA 4.070 4.070 3.790 0.280 RESID 440 (K): C 176.900 176.900 176.392 0.508 RESID 440 (K): CA 57.800 57.800 59.613 -1.813 RESID 440 (K): CB 32.100 32.100 31.148 0.952 RESID 440 (K): H 8.930 8.930 9.251 -0.321 RESID 441 (Q): N 117.400 117.400 116.368 1.032 RESID 441 (Q): HA 4.230 4.230 4.464 -0.234 RESID 441 (Q): C 177.200 177.200 176.314 0.886 RESID 441 (Q): CA 57.600 57.600 55.806 1.794 RESID 441 (Q): CB 28.800 28.800 30.844 -2.044 RESID 441 (Q): H 8.650 8.650 8.263 0.387 RESID 442 (T): N 107.300 107.300 116.766 -9.466 RESID 442 (T): HA 4.290 4.290 4.109 0.181 RESID 442 (T): C 175.100 175.100 174.745 0.355 RESID 442 (T): CA 61.200 61.200 64.433 -3.233 RESID 442 (T): CB 70.300 70.300 68.862 1.438 RESID 442 (T): H 7.830 7.830 7.683 0.147 RESID 443 (N): N 117.300 117.300 117.549 -0.249 RESID 443 (N): HA 4.300 4.300 4.408 -0.108 RESID 443 (N): C 173.400 173.400 175.404 -2.004 RESID 443 (N): CA 54.300 54.300 53.814 0.486 RESID 443 (N): CB 37.600 37.600 37.189 0.411 RESID 443 (N): H 8.470 8.470 8.002 0.469 RESID 444 (L): N 118.000 118.000 112.821 5.179 RESID 444 (L): HA 4.560 4.560 4.451 0.109 RESID 444 (L): C 176.700 176.700 176.418 0.282 RESID 444 (L): CA 53.300 53.300 56.225 -2.925 RESID 444 (L): CB 43.500 43.500 41.729 1.771 RESID 444 (L): H 7.660 7.660 7.456 0.204 RESID 445 (S): N 115.500 115.500 112.174 3.326 RESID 445 (S): HA 4.460 4.460 4.618 -0.158 RESID 445 (S): C 176.500 176.500 173.477 3.023 RESID 445 (S): CA 57.900 57.900 57.349 0.551 RESID 445 (S): CB 63.500 63.500 65.760 -2.260 RESID 445 (S): H 8.840 8.840 7.469 1.371 RESID 446 (K): N 125.200 125.200 119.254 5.946 RESID 446 (K): HA 4.500 4.500 4.615 -0.115 RESID 446 (K): C 176.100 176.100 176.047 0.053 RESID 446 (K): CA 56.300 56.300 55.967 0.333 RESID 446 (K): CB 32.200 32.200 32.790 -0.590 RESID 446 (K): H 9.230 9.230 8.481 0.749 RESID 447 (C): N 113.000 113.000 117.659 -4.659 RESID 447 (C): C 172.500 172.500 174.114 -1.614 RESID 447 (C): CA 60.400 60.400 56.251 4.149 RESID 447 (C): CB 24.900 24.900 30.279 -5.379 RESID 447 (C): H 10.020 10.020 7.581 2.439 RESID 448 (F): N 115.200 115.200 117.561 -2.361 RESID 448 (F): HA 5.340 5.340 4.860 0.480 RESID 448 (F): C 172.400 172.400 174.840 -2.440 RESID 448 (F): CA 54.700 54.700 56.130 -1.430 RESID 448 (F): CB 42.000 42.000 39.485 2.515 RESID 448 (F): H 7.810 7.810 7.460 0.350 RESID 449 (G): N 107.700 107.700 106.895 0.805 RESID 449 (G): C 170.100 170.100 172.831 -2.731 RESID 449 (G): CA 45.200 45.200 44.570 0.630 RESID 449 (G): H 9.310 9.310 8.773 0.537 RESID 450 (F): N 119.900 119.900 113.727 6.173 RESID 450 (F): HA 5.430 5.430 5.171 0.259 RESID 450 (F): C 172.800 172.800 173.005 -0.205 RESID 450 (F): CA 55.000 55.000 57.291 -2.291 RESID 450 (F): CB 43.600 43.600 40.581 3.019 RESID 450 (F): H 8.760 8.760 8.365 0.395 RESID 451 (V): N 123.800 123.800 118.444 5.356 RESID 451 (V): HA 4.290 4.290 4.265 0.025 RESID 451 (V): C 172.400 172.400 175.830 -3.430 RESID 451 (V): CA 59.800 59.800 60.976 -1.176 RESID 451 (V): CB 36.100 36.100 35.913 0.188 RESID 451 (V): H 7.930 7.930 7.968 -0.038 RESID 452 (S): N 119.600 119.600 119.726 -0.126 RESID 452 (S): HA 5.120 5.120 4.908 0.212 RESID 452 (S): C 173.200 173.200 173.903 -0.703 RESID 452 (S): CA 55.700 55.700 57.518 -1.818 RESID 452 (S): CB 66.100 66.100 62.775 3.325 RESID 452 (S): H 8.540 8.540 8.764 -0.224 RESID 453 (Y): N 121.400 121.400 124.094 -2.694 RESID 453 (Y): HA 5.380 5.380 4.498 0.882 RESID 453 (Y): C 173.600 173.600 176.752 -3.152 RESID 453 (Y): CA 56.500 56.500 59.067 -2.567 RESID 453 (Y): CB 42.200 42.200 39.463 2.737 RESID 453 (Y): H 8.380 8.380 7.342 1.038 RESID 454 (D): N 113.300 113.300 123.703 -10.403 RESID 454 (D): HA 4.490 4.490 4.234 0.256 RESID 454 (D): C 176.100 176.100 175.450 0.650 RESID 454 (D): CA 52.800 52.800 57.020 -4.220 RESID 454 (D): CB 40.400 40.400 41.953 -1.553 RESID 454 (D): H 7.860 7.860 8.168 -0.308 RESID 455 (N): N 113.800 113.800 110.838 2.962 RESID 455 (N): HA 5.050 5.050 5.067 -0.017 RESID 455 (N): C 173.100 173.100 173.618 -0.518 RESID 455 (N): CA 50.700 50.700 52.170 -1.470 RESID 455 (N): CB 41.100 41.100 40.728 0.372 RESID 455 (N): H 7.200 7.200 8.335 -1.135 RESID 456 (P): HA 4.170 4.170 4.294 -0.124 RESID 456 (P): C 177.300 177.300 177.694 -0.394 RESID 456 (P): CA 64.200 64.200 64.843 -0.643 RESID 456 (P): CB 32.300 32.300 32.046 0.254 RESID 457 (V): N 120.900 120.900 111.520 9.380 RESID 457 (V): HA 3.620 3.620 4.130 -0.510 RESID 457 (V): C 179.000 179.000 176.437 2.563 RESID 457 (V): CA 65.900 65.900 64.174 1.726 RESID 457 (V): CB 30.800 30.800 31.294 -0.494 RESID 457 (V): H 8.120 8.120 7.680 0.440 RESID 458 (S): N 117.800 117.800 115.668 2.132 RESID 458 (S): HA 3.940 3.940 4.593 -0.653 RESID 458 (S): C 173.600 173.600 175.656 -2.056 RESID 458 (S): CA 61.100 61.100 59.142 1.958 RESID 458 (S): CB 62.400 62.400 64.557 -2.157 RESID 458 (S): H 7.830 7.830 7.763 0.067 RESID 459 (A): N 120.000 120.000 125.741 -5.741 RESID 459 (A): HA 3.750 3.750 3.157 0.593 RESID 459 (A): C 178.100 178.100 178.625 -0.525 RESID 459 (A): CA 54.500 54.500 53.868 0.632 RESID 459 (A): CB 17.900 17.900 17.841 0.059 RESID 459 (A): H 6.370 6.370 7.624 -1.254 RESID 460 (Q): N 116.100 116.100 117.888 -1.788 RESID 460 (Q): HA 3.830 3.830 3.992 -0.162 RESID 460 (Q): C 178.000 178.000 177.114 0.886 RESID 460 (Q): CA 58.500 58.500 57.859 0.641 RESID 460 (Q): CB 27.400 27.400 28.019 -0.619 RESID 460 (Q): H 7.710 7.710 8.028 -0.318 RESID 461 (A): N 122.800 122.800 119.778 3.022 RESID 461 (A): HA 3.960 3.960 4.272 -0.312 RESID 461 (A): C 179.500 179.500 176.705 2.795 RESID 461 (A): CA 54.500 54.500 52.014 2.486 RESID 461 (A): CB 17.500 17.500 18.782 -1.282 RESID 461 (A): H 7.880 7.880 7.626 0.254 RESID 462 (A): N 121.400 121.400 118.241 3.159 RESID 462 (A): HA 2.400 2.400 3.423 -1.023 RESID 462 (A): C 179.400 179.400 176.908 2.492 RESID 462 (A): CA 54.100 54.100 52.104 1.996 RESID 462 (A): CB 18.700 18.700 20.065 -1.365 RESID 462 (A): H 7.860 7.860 7.615 0.245 RESID 463 (I): N 118.600 118.600 117.330 1.270 RESID 463 (I): HA 3.240 3.240 4.164 -0.924 RESID 463 (I): C 177.500 177.500 176.707 0.793 RESID 463 (I): CA 66.000 66.000 62.159 3.841 RESID 463 (I): CB 38.300 38.300 39.582 -1.282 RESID 463 (I): H 8.090 8.090 7.448 0.642 RESID 464 (Q): N 117.000 117.000 117.695 -0.695 RESID 464 (Q): HA 3.870 3.870 4.337 -0.467 RESID 464 (Q): C 177.700 177.700 175.658 2.042 RESID 464 (Q): CA 58.200 58.200 56.436 1.764 RESID 464 (Q): CB 27.900 27.900 29.690 -1.790 RESID 464 (Q): H 7.780 7.780 7.360 0.420 RESID 465 (A): N 117.200 117.200 120.752 -3.552 RESID 465 (A): HA 4.230 4.230 4.486 -0.256 RESID 465 (A): C 179.200 179.200 176.350 2.850 RESID 465 (A): CA 53.800 53.800 52.428 1.372 RESID 465 (A): CB 21.100 21.100 19.474 1.627 RESID 465 (A): H 7.540 7.540 8.033 -0.493 RESID 466 (M): N 110.800 110.800 116.216 -5.416 RESID 466 (M): HA 4.820 4.820 4.646 0.174 RESID 466 (M): C 177.600 177.600 176.099 1.501 RESID 466 (M): CA 53.300 53.300 55.797 -2.497 RESID 466 (M): CB 31.600 31.600 34.033 -2.433 RESID 466 (M): H 8.230 8.230 7.793 0.437 RESID 467 (N): N 119.100 119.100 118.029 1.071 RESID 467 (N): HA 4.490 4.490 4.636 -0.146 RESID 467 (N): C 176.300 176.300 175.652 0.648 RESID 467 (N): CA 56.200 56.200 53.829 2.371 RESID 467 (N): CB 38.200 38.200 38.033 0.167 RESID 467 (N): H 8.560 8.560 8.255 0.305 RESID 468 (G): N 117.900 117.900 104.185 13.715 RESID 468 (G): C 172.800 172.800 173.790 -0.990 RESID 468 (G): CA 45.300 45.300 44.602 0.698 RESID 468 (G): H 8.930 8.930 7.955 0.975 RESID 469 (F): N 123.300 123.300 122.567 0.733 RESID 469 (F): HA 4.190 4.190 4.468 -0.278 RESID 469 (F): C 174.400 174.400 175.616 -1.216 RESID 469 (F): CA 58.700 58.700 58.739 -0.039 RESID 469 (F): CB 40.600 40.600 40.562 0.038 RESID 469 (F): H 7.950 7.950 7.644 0.306 RESID 470 (Q): N 129.200 129.200 118.407 10.793 RESID 470 (Q): HA 4.590 4.590 4.043 0.547 RESID 470 (Q): C 174.100 174.100 173.855 0.245 RESID 470 (Q): CA 55.500 55.500 56.703 -1.203 RESID 470 (Q): CB 28.800 28.800 28.000 0.800 RESID 470 (Q): H 8.330 8.330 8.256 0.074 RESID 471 (I): N 126.300 126.300 119.376 6.924 RESID 471 (I): HA 4.170 4.170 4.497 -0.327 RESID 471 (I): C 175.400 175.400 175.229 0.171 RESID 471 (I): CA 59.600 59.600 59.907 -0.308 RESID 471 (I): CB 39.100 39.100 39.491 -0.391 RESID 471 (I): H 8.440 8.440 8.757 -0.317 RESID 472 (G): N 117.500 117.500 116.201 1.299 RESID 472 (G): C 174.700 174.700 174.179 0.521 RESID 472 (G): CA 46.500 46.500 45.781 0.719 RESID 472 (G): H 8.980 8.980 8.301 0.679 RESID 473 (M): N 124.100 124.100 120.250 3.850 RESID 473 (M): HA 4.380 4.380 4.569 -0.189 RESID 473 (M): C 175.700 175.700 175.759 -0.059 RESID 473 (M): CA 55.000 55.000 55.893 -0.893 RESID 473 (M): CB 32.900 32.900 32.413 0.486 RESID 473 (M): H 9.070 9.070 8.412 0.658 RESID 474 (K): N 118.700 118.700 118.599 0.101 RESID 474 (K): HA 4.480 4.480 4.758 -0.278 RESID 474 (K): C 174.300 174.300 174.344 -0.044 RESID 474 (K): CA 54.600 54.600 55.025 -0.425 RESID 474 (K): CB 35.100 35.100 35.179 -0.079 RESID 474 (K): H 7.770 7.770 7.665 0.105 RESID 475 (R): N 119.600 119.600 118.442 1.158 RESID 475 (R): HA 4.800 4.800 4.705 0.095 RESID 475 (R): C 175.700 175.700 174.010 1.690 RESID 475 (R): CA 54.000 54.000 54.765 -0.765 RESID 475 (R): CB 31.300 31.300 31.908 -0.608 RESID 475 (R): H 8.350 8.350 8.424 -0.074 RESID 476 (L): N 123.500 123.500 121.001 2.499 RESID 476 (L): HA 4.430 4.430 4.332 0.098 RESID 476 (L): C 177.600 177.600 176.684 0.916 RESID 476 (L): CA 55.500 55.500 55.236 0.264 RESID 476 (L): CB 42.800 42.800 42.955 -0.155 RESID 476 (L): H 9.130 9.130 8.940 0.190 RESID 477 (K): N 123.200 123.200 119.940 3.260 RESID 477 (K): HA 5.160 5.160 4.549 0.611 RESID 477 (K): C 174.100 174.100 175.825 -1.725 RESID 477 (K): CA 54.500 54.500 55.004 -0.504 RESID 477 (K): CB 34.900 34.900 32.674 2.226 RESID 477 (K): H 8.090 8.090 8.553 -0.463 RESID 478 (V): N 127.100 127.100 120.293 6.807 RESID 478 (V): HA 4.900 4.900 4.256 0.644 RESID 478 (V): C 173.700 173.700 175.054 -1.354 RESID 478 (V): CA 61.000 61.000 62.564 -1.564 RESID 478 (V): CB 33.700 33.700 32.794 0.906 RESID 478 (V): H 8.820 8.820 7.778 1.042 RESID 479 (Q): N 123.600 123.600 124.119 -0.519 RESID 479 (Q): HA 4.810 4.810 4.474 0.336 RESID 479 (Q): C 173.600 173.600 173.972 -0.372 RESID 479 (Q): CA 53.200 53.200 54.284 -1.084 RESID 479 (Q): CB 33.500 33.500 32.345 1.155 RESID 479 (Q): H 9.130 9.130 8.335 0.795 RESID 480 (L): N 123.200 123.200 123.301 -0.101 RESID 480 (L): HA 4.440 4.440 4.341 0.099 RESID 480 (L): C 177.100 177.100 176.465 0.635 RESID 480 (L): CA 54.600 54.600 54.438 0.162 RESID 480 (L): CB 42.400 42.400 42.692 -0.292 RESID 480 (L): H 8.840 8.840 8.450 0.390 RESID 481 (K): N 124.500 124.500 125.048 -0.548 RESID 481 (K): HA 4.310 4.310 4.231 0.079 RESID 481 (K): C 175.200 175.200 175.212 -0.012 RESID 481 (K): CA 56.700 56.700 57.467 -0.767 RESID 481 (K): CB 33.100 33.100 30.911 2.189 RESID 481 (K): H 8.400 8.400 8.491 -0.091 RESID 482 (R): N 126.600 126.600 123.265 3.335 RESID 482 (R): HA 4.350 4.350 4.605 -0.255 RESID 482 (R): C 175.800 175.800 175.084 0.716 RESID 482 (R): CA 55.600 55.600 54.576 1.024 RESID 482 (R): CB 31.100 31.100 31.251 -0.151 RESID 482 (R): H 8.770 8.770 8.609 0.161 RESID 483 (S): N 118.100 118.100 115.961 2.139 RESID 483 (S): HA 4.400 4.400 4.443 -0.043 RESID 483 (S): C 174.200 174.200 173.033 1.167 RESID 483 (S): CA 58.000 58.000 58.742 -0.742 RESID 483 (S): CB 63.500 63.500 63.737 -0.237 RESID 483 (S): H 8.610 8.610 8.258 0.352 RESID 484 (K): N 123.000 123.000 120.919 2.081 RESID 484 (K): HA 4.210 4.210 4.569 -0.359 RESID 484 (K): C 175.900 175.900 174.859 1.041 RESID 484 (K): CA 56.300 56.300 55.208 1.092 RESID 484 (K): CB 32.500 32.500 34.893 -2.393 RESID 484 (K): H 8.560 8.560 8.411 0.149 RESID 485 (N): N 119.600 119.600 119.278 0.322 RESID 485 (N): HA 4.600 4.600 4.876 -0.276 RESID 485 (N): C 174.400 174.400 173.899 0.501 RESID 485 (N): CA 52.900 52.900 52.093 0.807 RESID 485 (N): CB 38.400 38.400 39.070 -0.670 RESID 485 (N): H 8.560 8.560 8.520 0.040 RESID 486 (D): N 121.100 121.100 120.276 0.824 RESID 486 (D): HA 4.520 4.520 4.517 0.003 RESID 486 (D): C 175.700 175.700 175.191 0.509 RESID 486 (D): CA 54.000 54.000 54.461 -0.461 RESID 486 (D): CB 40.800 40.800 41.639 -0.839 RESID 486 (D): H 8.250 8.250 8.298 -0.048 RESID 487 (S): N 115.400 115.400 115.069 0.331 RESID 487 (S): HA 4.310 4.310 4.434 -0.124 RESID 487 (S): C 172.800 172.800 173.275 -0.475 RESID 487 (S): CA 57.700 57.700 57.169 0.531 RESID 487 (S): CB 63.600 63.600 64.178 -0.578 RESID 487 (S): H 8.090 8.090 8.011 0.079 RESID 488 (K): N 122.300 122.300 123.047 -0.747 RESID 488 (K): HA 4.050 4.050 4.391 -0.341 RESID 488 (K): C 174.500 174.500 174.894 -0.394 RESID 488 (K): CA 54.000 54.000 56.859 -2.860 RESID 488 (K): CB 32.400 32.400 32.424 -0.024 RESID 488 (K): H 8.090 8.090 8.798 -0.708 RESID 489 (P): HA 4.280 4.280 4.308 -0.028 RESID 489 (P): C 175.000 175.000 175.370 -0.370 RESID 489 (P): CA 63.200 63.200 63.299 -0.099 RESID 489 (P): CB 31.100 31.100 31.800 -0.700 N HA C CA CB H RESID 396 (H): 4.898 -0.261 0.240 -2.330 0.711 -0.278 RESID 397 (M): 0.213 -0.347 -0.273 0.100 -1.733 0.118 RESID 398 (Q): 0.874 0.160 0.175 -2.548 0.262 -0.200 RESID 399 (K): 2.041 -0.219 -0.589 -0.047 -1.552 -0.168 RESID 400 (E): 4.303 0.228 1.174 -1.857 3.085 -0.193 RESID 401 (G): 4.642 ----- -1.101 -0.685 ----- 1.134 RESID 402 (P): ----- -0.059 -2.728 -2.217 -0.680 ----- RESID 403 (E): 2.488 -0.464 1.145 1.428 -1.759 0.313 RESID 404 (G): 6.076 ----- -0.381 -0.621 ----- 0.271 RESID 405 (A): -4.129 0.424 -1.220 -1.253 3.705 0.070 RESID 406 (N): -2.828 0.051 -1.683 1.386 1.297 -0.220 RESID 407 (L): -0.845 0.478 -1.753 -0.334 5.041 1.629 RESID 408 (F): -4.467 0.773 -1.512 -3.433 5.112 1.748 RESID 409 (I): 2.796 0.211 -0.687 -1.274 -0.487 -0.175 RESID 410 (Y): 0.650 0.049 0.044 -1.641 1.690 0.756 RESID 411 (H): -7.231 -0.283 -1.605 1.577 -3.310 0.676 RESID 412 (L): -0.219 -0.780 0.106 -2.375 1.464 -0.316 RESID 413 (P): ----- -0.195 1.602 -0.177 -0.423 ----- RESID 414 (Q): 2.725 -0.267 -0.236 -0.270 -2.364 1.065 RESID 415 (E): -2.994 -0.232 1.398 2.067 -2.916 0.793 RESID 416 (F): 8.222 -0.866 2.612 1.600 -1.718 0.304 RESID 417 (G): 4.909 ----- 0.897 -3.665 ----- 0.133 RESID 418 (D): 5.505 -0.808 0.946 2.932 -1.400 0.955 RESID 419 (Q): -3.161 -0.298 2.052 -0.299 -1.500 0.323 RESID 420 (D): 1.106 -0.656 0.570 3.183 -0.611 -1.219 RESID 421 (I): -4.234 0.063 0.330 0.415 -0.896 -0.300 RESID 422 (L): 3.377 -0.369 1.016 2.296 -0.362 -0.280 RESID 423 (Q): -1.948 -0.414 2.168 2.807 -2.412 0.170 RESID 424 (M): -3.286 -0.308 0.198 1.863 0.211 -0.315 RESID 425 (F): -3.537 0.112 0.358 1.679 -1.595 0.010 RESID 426 (M): 8.074 0.403 -1.182 -0.040 1.633 0.117 RESID 427 (P): ----- -0.191 0.097 1.351 -0.720 ----- RESID 428 (F): -9.586 -0.308 -2.374 -1.542 -1.881 -0.922 RESID 429 (G): 0.922 ----- -1.248 -0.141 ----- 0.068 RESID 430 (N): 0.078 0.108 -3.168 0.136 -2.160 0.937 RESID 431 (V): 3.776 -0.236 -0.608 -1.506 -0.171 0.204 RESID 432 (I): 11.145 0.407 0.075 -1.152 0.622 0.314 RESID 433 (S): -0.143 -0.129 -0.950 -0.928 -0.900 -0.649 RESID 434 (A): 0.020 0.377 -0.729 0.124 -0.777 -0.117 RESID 435 (K): 1.236 -0.196 -0.514 -1.630 1.055 1.067 RESID 436 (V): 3.368 -0.452 -0.431 1.724 0.281 -0.255 RESID 437 (F): 6.256 0.187 -1.044 -1.211 1.350 -0.101 RESID 438 (I): 2.139 0.290 1.077 -2.361 0.467 0.755 RESID 439 (D): 5.784 0.265 0.096 -1.848 2.917 0.407 RESID 440 (K): 11.352 0.280 0.508 -1.813 0.952 -0.321 RESID 441 (Q): 1.032 -0.234 0.886 1.794 -2.044 0.387 RESID 442 (T): -9.466 0.181 0.355 -3.233 1.438 0.147 RESID 443 (N): -0.249 -0.108 -2.004 0.486 0.411 0.469 RESID 444 (L): 5.179 0.109 0.282 -2.925 1.771 0.204 RESID 445 (S): 3.326 -0.158 3.023 0.551 -2.260 1.371 RESID 446 (K): 5.946 -0.115 0.053 0.333 -0.590 0.749 RESID 447 (C): -4.659 ----- -1.614 4.149 -5.379 2.439 RESID 448 (F): -2.361 0.480 -2.440 -1.430 2.515 0.350 RESID 449 (G): 0.805 ----- -2.731 0.630 ----- 0.537 RESID 450 (F): 6.173 0.259 -0.205 -2.291 3.019 0.395 RESID 451 (V): 5.356 0.025 -3.430 -1.176 0.188 -0.038 RESID 452 (S): -0.126 0.212 -0.703 -1.818 3.325 -0.224 RESID 453 (Y): -2.694 0.882 -3.152 -2.567 2.737 1.038 RESID 454 (D): -10.403 0.256 0.650 -4.220 -1.553 -0.308 RESID 455 (N): 2.962 -0.017 -0.518 -1.470 0.372 -1.135 RESID 456 (P): ----- -0.124 -0.394 -0.643 0.254 ----- RESID 457 (V): 9.380 -0.510 2.563 1.726 -0.494 0.440 RESID 458 (S): 2.132 -0.653 -2.056 1.958 -2.157 0.067 RESID 459 (A): -5.741 0.593 -0.525 0.632 0.059 -1.254 RESID 460 (Q): -1.788 -0.162 0.886 0.641 -0.619 -0.318 RESID 461 (A): 3.022 -0.312 2.795 2.486 -1.282 0.254 RESID 462 (A): 3.159 -1.023 2.492 1.996 -1.365 0.245 RESID 463 (I): 1.270 -0.924 0.793 3.841 -1.282 0.642 RESID 464 (Q): -0.695 -0.467 2.042 1.764 -1.790 0.420 RESID 465 (A): -3.552 -0.256 2.850 1.372 1.627 -0.493 RESID 466 (M): -5.416 0.174 1.501 -2.497 -2.433 0.437 RESID 467 (N): 1.071 -0.146 0.648 2.371 0.167 0.305 RESID 468 (G): 13.715 ----- -0.990 0.698 ----- 0.975 RESID 469 (F): 0.733 -0.278 -1.216 -0.039 0.038 0.306 RESID 470 (Q): 10.793 0.547 0.245 -1.203 0.800 0.074 RESID 471 (I): 6.924 -0.327 0.171 -0.308 -0.391 -0.317 RESID 472 (G): 1.299 ----- 0.521 0.719 ----- 0.679 RESID 473 (M): 3.850 -0.189 -0.059 -0.893 0.486 0.658 RESID 474 (K): 0.101 -0.278 -0.044 -0.425 -0.079 0.105 RESID 475 (R): 1.158 0.095 1.690 -0.765 -0.608 -0.074 RESID 476 (L): 2.499 0.098 0.916 0.264 -0.155 0.190 RESID 477 (K): 3.260 0.611 -1.725 -0.504 2.226 -0.463 RESID 478 (V): 6.807 0.644 -1.354 -1.564 0.906 1.042 RESID 479 (Q): -0.519 0.336 -0.372 -1.084 1.155 0.795 RESID 480 (L): -0.101 0.099 0.635 0.162 -0.292 0.390 RESID 481 (K): -0.548 0.079 -0.012 -0.767 2.189 -0.091 RESID 482 (R): 3.335 -0.255 0.716 1.024 -0.151 0.161 RESID 483 (S): 2.139 -0.043 1.167 -0.742 -0.237 0.352 RESID 484 (K): 2.081 -0.359 1.041 1.092 -2.393 0.149 RESID 485 (N): 0.322 -0.276 0.501 0.807 -0.670 0.040 RESID 486 (D): 0.824 0.003 0.509 -0.461 -0.839 -0.048 RESID 487 (S): 0.331 -0.124 -0.475 0.531 -0.578 0.079 RESID 488 (K): -0.747 -0.341 -0.394 -2.860 -0.024 -0.708 RESID 489 (P): ----- -0.028 -0.370 -0.099 -0.700 ----- DATA CS_STAT_INFO N RMS: 4.681 ppm Count: 90 Average Difference: -1.356 +/- 4.505 ppm DATA CS_STAT_INFO HA RMS: 0.412 ppm Count: 101 Average Difference: 0.062 +/- 0.409 ppm DATA CS_STAT_INFO C RMS: 1.392 ppm Count: 95 Average Difference: 0.028 +/- 1.399 ppm DATA CS_STAT_INFO CA RMS: 1.742 ppm Count: 95 Average Difference: 0.164 +/- 1.743 ppm DATA CS_STAT_INFO CB RMS: 1.810 ppm Count: 88 Average Difference: 0.084 +/- 1.818 ppm DATA CS_STAT_INFO HN RMS: 0.647 ppm Count: 90 Average Difference: -0.215 +/- 0.613 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 395 (S): N 115.500 115.500 115.510 -0.010 RESID 395 (S): HA 4.300 4.300 4.621 -0.321 RESID 395 (S): C 173.900 173.900 173.763 0.137 RESID 395 (S): CA 57.900 57.900 57.832 0.068 RESID 395 (S): CB 63.400 63.400 64.163 -0.763 RESID 395 (S): H 8.200 8.200 8.483 -0.283 RESID 396 (H): N 123.500 123.500 117.666 5.834 RESID 396 (H): HA 4.560 4.560 4.155 0.405 RESID 396 (H): C 174.100 174.100 174.377 -0.277 RESID 396 (H): CA 53.700 53.700 57.531 -3.830 RESID 396 (H): CB 32.200 32.200 29.901 2.299 RESID 396 (H): H 8.120 8.120 8.230 -0.110 RESID 397 (M): N 121.200 121.200 119.828 1.372 RESID 397 (M): HA 4.320 4.320 4.578 -0.258 RESID 397 (M): C 175.400 175.400 177.848 -2.448 RESID 397 (M): CA 55.000 55.000 55.712 -0.712 RESID 397 (M): CB 32.500 32.500 34.119 -1.619 RESID 397 (M): H 8.300 8.300 8.985 -0.685 RESID 398 (Q): N 122.100 122.100 120.934 1.166 RESID 398 (Q): HA 4.190 4.190 4.173 0.017 RESID 398 (Q): C 174.800 174.800 176.210 -1.410 RESID 398 (Q): CA 55.200 55.200 58.065 -2.865 RESID 398 (Q): CB 28.900 28.900 28.721 0.179 RESID 398 (Q): H 8.540 8.540 8.936 -0.396 RESID 399 (K): N 123.000 123.000 117.049 5.951 RESID 399 (K): HA 4.220 4.220 4.413 -0.193 RESID 399 (K): C 174.800 174.800 176.846 -2.046 RESID 399 (K): CA 55.600 55.600 56.622 -1.022 RESID 399 (K): CB 33.000 33.000 32.407 0.593 RESID 399 (K): H 8.180 8.180 8.217 -0.037 RESID 400 (E): N 122.000 122.000 118.690 3.310 RESID 400 (E): HA 4.430 4.430 4.703 -0.273 RESID 400 (E): C 176.400 176.400 175.521 0.879 RESID 400 (E): CA 55.400 55.400 55.482 -0.082 RESID 400 (E): CB 31.400 31.400 31.325 0.075 RESID 400 (E): H 8.350 8.350 7.671 0.679 RESID 401 (G): N 109.500 109.500 108.467 1.033 RESID 401 (G): C 171.500 171.500 172.469 -0.969 RESID 401 (G): CA 43.700 43.700 44.490 -0.790 RESID 401 (G): H 9.050 9.050 7.495 1.555 RESID 402 (P): HA 4.420 4.420 4.635 -0.215 RESID 402 (P): C 173.900 173.900 176.769 -2.869 RESID 402 (P): CA 61.900 61.900 63.995 -2.095 RESID 402 (P): CB 32.200 32.200 32.947 -0.747 RESID 403 (E): N 119.600 119.600 117.704 1.896 RESID 403 (E): HA 3.960 3.960 4.439 -0.479 RESID 403 (E): C 177.300 177.300 175.437 1.863 RESID 403 (E): CA 58.100 58.100 57.423 0.677 RESID 403 (E): CB 29.000 29.000 30.338 -1.338 RESID 403 (E): H 8.420 8.420 8.593 -0.173 RESID 404 (G): N 112.800 112.800 107.312 5.488 RESID 404 (G): C 173.300 173.300 174.110 -0.810 RESID 404 (G): CA 44.900 44.900 45.420 -0.520 RESID 404 (G): H 8.500 8.500 8.497 0.003 RESID 405 (A): N 120.000 120.000 124.716 -4.716 RESID 405 (A): HA 4.550 4.550 4.361 0.189 RESID 405 (A): C 174.100 174.100 176.111 -2.011 RESID 405 (A): CA 50.500 50.500 51.629 -1.129 RESID 405 (A): CB 20.800 20.800 17.235 3.565 RESID 405 (A): H 8.360 8.360 8.194 0.166 RESID 406 (N): N 115.500 115.500 118.224 -2.724 RESID 406 (N): HA 5.190 5.190 5.039 0.151 RESID 406 (N): C 172.900 172.900 174.444 -1.544 RESID 406 (N): CA 52.600 52.600 53.230 -0.630 RESID 406 (N): CB 40.900 40.900 39.903 0.997 RESID 406 (N): H 7.690 7.690 8.127 -0.437 RESID 407 (L): N 123.400 123.400 121.510 1.890 RESID 407 (L): HA 4.960 4.960 4.232 0.728 RESID 407 (L): C 174.900 174.900 176.299 -1.399 RESID 407 (L): CA 53.100 53.100 55.727 -2.627 RESID 407 (L): CB 45.400 45.400 42.504 2.896 RESID 407 (L): H 9.290 9.290 7.650 1.640 RESID 408 (F): N 118.700 118.700 115.984 2.716 RESID 408 (F): HA 5.300 5.300 4.384 0.916 RESID 408 (F): C 174.200 174.200 173.352 0.848 RESID 408 (F): CA 56.300 56.300 58.437 -2.137 RESID 408 (F): CB 42.700 42.700 37.592 5.108 RESID 408 (F): H 9.150 9.150 8.164 0.986 RESID 409 (I): N 120.800 120.800 125.425 -4.625 RESID 409 (I): HA 4.970 4.970 4.432 0.538 RESID 409 (I): C 173.900 173.900 174.800 -0.900 RESID 409 (I): CA 59.000 59.000 60.293 -1.293 RESID 409 (I): CB 40.400 40.400 40.522 -0.122 RESID 409 (I): H 8.380 8.380 8.611 -0.231 RESID 410 (Y): N 123.200 123.200 123.622 -0.422 RESID 410 (Y): HA 4.940 4.940 4.790 0.150 RESID 410 (Y): C 174.300 174.300 174.151 0.149 RESID 410 (Y): CA 56.200 56.200 56.790 -0.590 RESID 410 (Y): CB 40.800 40.800 39.379 1.421 RESID 410 (Y): H 9.440 9.440 8.512 0.928 RESID 411 (H): N 112.100 112.100 120.247 -8.147 RESID 411 (H): HA 4.450 4.450 4.520 -0.070 RESID 411 (H): C 173.300 173.300 175.251 -1.951 RESID 411 (H): CA 55.900 55.900 55.400 0.500 RESID 411 (H): CB 26.200 26.200 28.780 -2.580 RESID 411 (H): H 8.580 8.580 8.223 0.357 RESID 412 (L): N 115.100 115.100 117.807 -2.707 RESID 412 (L): HA 3.960 3.960 4.358 -0.398 RESID 412 (L): C 175.100 175.100 175.712 -0.612 RESID 412 (L): CA 52.400 52.400 53.207 -0.807 RESID 412 (L): CB 42.000 42.000 40.248 1.752 RESID 412 (L): H 7.560 7.560 7.508 0.052 RESID 413 (P): HA 4.270 4.270 4.315 -0.045 RESID 413 (P): C 177.600 177.600 176.183 1.417 RESID 413 (P): CA 62.300 62.300 62.759 -0.459 RESID 413 (P): CB 32.200 32.200 31.915 0.286 RESID 414 (Q): N 125.500 125.500 117.315 8.185 RESID 414 (Q): HA 4.080 4.080 4.401 -0.321 RESID 414 (Q): C 175.400 175.400 175.742 -0.342 RESID 414 (Q): CA 57.000 57.000 54.958 2.042 RESID 414 (Q): CB 28.500 28.500 30.327 -1.827 RESID 414 (Q): H 9.170 9.170 8.049 1.121 RESID 415 (E): N 115.300 115.300 118.730 -3.430 RESID 415 (E): HA 4.260 4.260 4.084 0.176 RESID 415 (E): C 176.700 176.700 174.837 1.863 RESID 415 (E): CA 58.700 58.700 57.190 1.510 RESID 415 (E): CB 28.300 28.300 29.464 -1.164 RESID 415 (E): H 9.390 9.390 9.073 0.317 RESID 416 (F): N 121.700 121.700 115.348 6.352 RESID 416 (F): HA 4.610 4.610 4.944 -0.334 RESID 416 (F): C 176.400 176.400 175.559 0.841 RESID 416 (F): CA 57.400 57.400 56.631 0.769 RESID 416 (F): CB 38.700 38.700 41.961 -3.261 RESID 416 (F): H 7.610 7.610 7.752 -0.142 RESID 417 (G): N 113.000 113.000 108.185 4.815 RESID 417 (G): C 174.300 174.300 172.826 1.474 RESID 417 (G): CA 42.900 42.900 46.253 -3.353 RESID 417 (G): H 9.740 9.740 9.396 0.344 RESID 418 (D): N 121.500 121.500 118.278 3.222 RESID 418 (D): HA 3.940 3.940 4.691 -0.751 RESID 418 (D): C 177.900 177.900 176.695 1.205 RESID 418 (D): CA 57.600 57.600 54.649 2.951 RESID 418 (D): CB 39.700 39.700 41.763 -2.063 RESID 418 (D): H 8.680 8.680 8.265 0.415 RESID 419 (Q): N 116.400 116.400 121.270 -4.870 RESID 419 (Q): HA 3.910 3.910 4.175 -0.265 RESID 419 (Q): C 177.600 177.600 175.382 2.218 RESID 419 (Q): CA 58.000 58.000 58.342 -0.342 RESID 419 (Q): CB 27.400 27.400 28.678 -1.278 RESID 419 (Q): H 8.780 8.780 8.314 0.466 RESID 420 (D): N 117.500 117.500 114.892 2.608 RESID 420 (D): HA 4.010 4.010 4.558 -0.548 RESID 420 (D): C 178.000 178.000 176.808 1.192 RESID 420 (D): CA 56.700 56.700 54.113 2.587 RESID 420 (D): CB 39.800 39.800 39.715 0.084 RESID 420 (D): H 7.210 7.210 8.086 -0.876 RESID 421 (I): N 117.000 117.000 120.168 -3.168 RESID 421 (I): HA 4.080 4.080 4.160 -0.080 RESID 421 (I): C 176.500 176.500 177.099 -0.599 RESID 421 (I): CA 64.000 64.000 63.341 0.659 RESID 421 (I): CB 37.300 37.300 38.272 -0.972 RESID 421 (I): H 7.610 7.610 7.754 -0.144 RESID 422 (L): N 123.200 123.200 119.693 3.507 RESID 422 (L): HA 3.760 3.760 4.107 -0.347 RESID 422 (L): C 177.800 177.800 178.531 -0.731 RESID 422 (L): CA 58.600 58.600 57.876 0.724 RESID 422 (L): CB 41.200 41.200 41.211 -0.011 RESID 422 (L): H 7.870 7.870 7.809 0.061 RESID 423 (Q): N 115.600 115.600 117.260 -1.660 RESID 423 (Q): HA 3.880 3.880 4.193 -0.313 RESID 423 (Q): C 177.800 177.800 176.455 1.345 RESID 423 (Q): CA 58.600 58.600 58.017 0.582 RESID 423 (Q): CB 27.900 27.900 28.481 -0.581 RESID 423 (Q): H 7.860 7.860 7.552 0.308 RESID 424 (M): N 115.500 115.500 117.584 -2.084 RESID 424 (M): HA 3.910 3.910 4.688 -0.778 RESID 424 (M): C 175.500 175.500 175.113 0.387 RESID 424 (M): CA 57.800 57.800 55.584 2.216 RESID 424 (M): CB 34.300 34.300 34.571 -0.271 RESID 424 (M): H 7.560 7.560 7.881 -0.321 RESID 425 (F): N 112.300 112.300 116.045 -3.745 RESID 425 (F): HA 4.700 4.700 5.147 -0.447 RESID 425 (F): C 177.300 177.300 176.707 0.593 RESID 425 (F): CA 59.900 59.900 58.325 1.575 RESID 425 (F): CB 38.500 38.500 41.888 -3.388 RESID 425 (F): H 7.680 7.680 7.868 -0.188 RESID 426 (M): N 127.400 127.400 119.974 7.426 RESID 426 (M): HA 4.630 4.630 4.328 0.302 RESID 426 (M): C 173.800 173.800 175.225 -1.425 RESID 426 (M): CA 59.100 59.100 60.320 -1.220 RESID 426 (M): CB 31.800 31.800 30.173 1.627 RESID 426 (M): H 8.540 8.540 8.248 0.292 RESID 427 (P): HA 4.010 4.010 4.297 -0.287 RESID 427 (P): C 176.800 176.800 176.703 0.097 RESID 427 (P): CA 65.200 65.200 64.190 1.010 RESID 427 (P): CB 30.600 30.600 30.956 -0.356 RESID 428 (F): N 110.000 110.000 118.427 -8.427 RESID 428 (F): HA 4.270 4.270 4.610 -0.340 RESID 428 (F): C 174.600 174.600 176.969 -2.369 RESID 428 (F): CA 57.700 57.700 59.599 -1.899 RESID 428 (F): CB 38.000 38.000 39.504 -1.504 RESID 428 (F): H 6.560 6.560 7.420 -0.860 RESID 429 (G): N 105.500 105.500 103.294 2.206 RESID 429 (G): C 170.100 170.100 173.051 -2.951 RESID 429 (G): CA 44.400 44.400 43.550 0.850 RESID 429 (G): H 7.650 7.650 7.088 0.562 RESID 430 (N): N 117.400 117.400 116.883 0.517 RESID 430 (N): HA 4.630 4.630 4.416 0.214 RESID 430 (N): C 173.200 173.200 174.590 -1.390 RESID 430 (N): CA 52.600 52.600 52.859 -0.259 RESID 430 (N): CB 37.200 37.200 38.189 -0.989 RESID 430 (N): H 9.020 9.020 7.542 1.478 RESID 431 (V): N 128.000 128.000 119.031 8.969 RESID 431 (V): HA 3.750 3.750 4.390 -0.640 RESID 431 (V): C 176.400 176.400 176.525 -0.125 RESID 431 (V): CA 61.800 61.800 63.134 -1.334 RESID 431 (V): CB 31.900 31.900 32.717 -0.817 RESID 431 (V): H 8.480 8.480 8.078 0.402 RESID 432 (I): N 128.000 128.000 117.492 10.508 RESID 432 (I): HA 3.920 3.920 4.533 -0.613 RESID 432 (I): C 176.100 176.100 174.909 1.191 RESID 432 (I): CA 62.500 62.500 60.591 1.909 RESID 432 (I): CB 37.400 37.400 38.100 -0.700 RESID 432 (I): H 8.840 8.840 8.473 0.367 RESID 433 (S): N 113.600 113.600 115.527 -1.927 RESID 433 (S): HA 4.440 4.440 4.554 -0.114 RESID 433 (S): C 171.000 171.000 172.620 -1.620 RESID 433 (S): CA 57.300 57.300 58.134 -0.834 RESID 433 (S): CB 65.200 65.200 64.887 0.313 RESID 433 (S): H 7.280 7.280 7.505 -0.225 RESID 434 (A): N 125.700 125.700 127.696 -1.996 RESID 434 (A): HA 4.910 4.910 4.829 0.081 RESID 434 (A): C 174.600 174.600 175.798 -1.198 RESID 434 (A): CA 51.000 51.000 51.223 -0.223 RESID 434 (A): CB 21.200 21.200 19.956 1.244 RESID 434 (A): H 8.270 8.270 8.436 -0.166 RESID 435 (K): N 120.900 120.900 119.045 1.855 RESID 435 (K): HA 4.470 4.470 4.089 0.381 RESID 435 (K): C 173.800 173.800 175.556 -1.756 RESID 435 (K): CA 53.700 53.700 55.709 -2.009 RESID 435 (K): CB 36.400 36.400 32.742 3.658 RESID 435 (K): H 8.490 8.490 7.183 1.307 RESID 436 (V): N 122.200 122.200 119.039 3.161 RESID 436 (V): HA 3.920 3.920 4.275 -0.355 RESID 436 (V): C 175.100 175.100 174.557 0.543 RESID 436 (V): CA 63.600 63.600 61.802 1.798 RESID 436 (V): CB 33.500 33.500 31.936 1.564 RESID 436 (V): H 8.390 8.390 8.391 -0.001 RESID 437 (F): N 125.900 125.900 120.884 5.016 RESID 437 (F): HA 4.400 4.400 4.689 -0.289 RESID 437 (F): C 173.600 173.600 175.093 -1.493 RESID 437 (F): CA 57.700 57.700 56.223 1.477 RESID 437 (F): CB 39.000 39.000 41.836 -2.836 RESID 437 (F): H 8.250 8.250 7.442 0.808 RESID 438 (I): N 121.900 121.900 122.489 -0.589 RESID 438 (I): HA 4.460 4.460 3.642 0.818 RESID 438 (I): C 175.700 175.700 174.622 1.078 RESID 438 (I): CA 58.300 58.300 61.164 -2.864 RESID 438 (I): CB 39.700 39.700 35.751 3.949 RESID 438 (I): H 8.520 8.520 6.961 1.559 RESID 439 (D): N 126.500 126.500 121.049 5.451 RESID 439 (D): HA 4.580 4.580 4.195 0.385 RESID 439 (D): C 176.300 176.300 175.366 0.934 RESID 439 (D): CA 53.600 53.600 55.376 -1.776 RESID 439 (D): CB 42.300 42.300 39.498 2.803 RESID 439 (D): H 8.730 8.730 8.389 0.341 RESID 440 (K): N 127.300 127.300 113.138 14.162 RESID 440 (K): HA 4.070 4.070 3.981 0.089 RESID 440 (K): C 176.900 176.900 176.239 0.661 RESID 440 (K): CA 57.800 57.800 58.441 -0.641 RESID 440 (K): CB 32.100 32.100 31.287 0.813 RESID 440 (K): H 8.930 8.930 8.495 0.435 RESID 441 (Q): N 117.400 117.400 111.511 5.889 RESID 441 (Q): HA 4.230 4.230 4.416 -0.186 RESID 441 (Q): C 177.200 177.200 176.367 0.833 RESID 441 (Q): CA 57.600 57.600 55.803 1.797 RESID 441 (Q): CB 28.800 28.800 30.062 -1.262 RESID 441 (Q): H 8.650 8.650 7.564 1.086 RESID 442 (T): N 107.300 107.300 116.174 -8.874 RESID 442 (T): HA 4.290 4.290 4.222 0.068 RESID 442 (T): C 175.100 175.100 174.595 0.505 RESID 442 (T): CA 61.200 61.200 64.466 -3.266 RESID 442 (T): CB 70.300 70.300 68.752 1.548 RESID 442 (T): H 7.830 7.830 7.650 0.180 RESID 443 (N): N 117.300 117.300 116.302 0.998 RESID 443 (N): HA 4.300 4.300 4.197 0.103 RESID 443 (N): C 173.400 173.400 174.573 -1.173 RESID 443 (N): CA 54.300 54.300 54.008 0.292 RESID 443 (N): CB 37.600 37.600 36.827 0.773 RESID 443 (N): H 8.470 8.470 7.983 0.487 RESID 444 (L): N 118.000 118.000 113.902 4.098 RESID 444 (L): HA 4.560 4.560 4.398 0.162 RESID 444 (L): C 176.700 176.700 177.502 -0.802 RESID 444 (L): CA 53.300 53.300 54.954 -1.654 RESID 444 (L): CB 43.500 43.500 42.082 1.418 RESID 444 (L): H 7.660 7.660 7.116 0.544 RESID 445 (S): N 115.500 115.500 117.670 -2.170 RESID 445 (S): HA 4.460 4.460 4.441 0.019 RESID 445 (S): C 176.500 176.500 174.771 1.729 RESID 445 (S): CA 57.900 57.900 58.983 -1.083 RESID 445 (S): CB 63.500 63.500 63.560 -0.060 RESID 445 (S): H 8.840 8.840 8.468 0.372 RESID 446 (K): N 125.200 125.200 123.575 1.625 RESID 446 (K): HA 4.500 4.500 3.966 0.534 RESID 446 (K): C 176.100 176.100 174.211 1.889 RESID 446 (K): CA 56.300 56.300 57.700 -1.399 RESID 446 (K): CB 32.200 32.200 32.889 -0.689 RESID 446 (K): H 9.230 9.230 8.736 0.494 RESID 447 (C): N 113.000 113.000 116.465 -3.465 RESID 447 (C): C 172.500 172.500 173.271 -0.771 RESID 447 (C): CA 60.400 60.400 56.798 3.602 RESID 447 (C): CB 24.900 24.900 29.625 -4.724 RESID 447 (C): H 10.020 10.020 8.215 1.805 RESID 448 (F): N 115.200 115.200 120.113 -4.913 RESID 448 (F): HA 5.340 5.340 4.691 0.649 RESID 448 (F): C 172.400 172.400 172.994 -0.594 RESID 448 (F): CA 54.700 54.700 56.453 -1.753 RESID 448 (F): CB 42.000 42.000 39.906 2.094 RESID 448 (F): H 7.810 7.810 7.793 0.017 RESID 449 (G): N 107.700 107.700 105.575 2.125 RESID 449 (G): C 170.100 170.100 172.848 -2.748 RESID 449 (G): CA 45.200 45.200 43.385 1.815 RESID 449 (G): H 9.310 9.310 8.400 0.910 RESID 450 (F): N 119.900 119.900 114.868 5.032 RESID 450 (F): HA 5.430 5.430 4.902 0.528 RESID 450 (F): C 172.800 172.800 173.125 -0.325 RESID 450 (F): CA 55.000 55.000 57.163 -2.163 RESID 450 (F): CB 43.600 43.600 40.669 2.932 RESID 450 (F): H 8.760 8.760 8.039 0.721 RESID 451 (V): N 123.800 123.800 118.654 5.146 RESID 451 (V): HA 4.290 4.290 4.458 -0.168 RESID 451 (V): C 172.400 172.400 175.432 -3.032 RESID 451 (V): CA 59.800 59.800 61.467 -1.667 RESID 451 (V): CB 36.100 36.100 35.551 0.549 RESID 451 (V): H 7.930 7.930 8.379 -0.449 RESID 452 (S): N 119.600 119.600 124.294 -4.694 RESID 452 (S): HA 5.120 5.120 5.138 -0.018 RESID 452 (S): C 173.200 173.200 174.120 -0.920 RESID 452 (S): CA 55.700 55.700 57.335 -1.635 RESID 452 (S): CB 66.100 66.100 62.886 3.214 RESID 452 (S): H 8.540 8.540 8.989 -0.449 RESID 453 (Y): N 121.400 121.400 125.298 -3.898 RESID 453 (Y): HA 5.380 5.380 4.335 1.045 RESID 453 (Y): C 173.600 173.600 176.397 -2.797 RESID 453 (Y): CA 56.500 56.500 58.262 -1.762 RESID 453 (Y): CB 42.200 42.200 38.712 3.488 RESID 453 (Y): H 8.380 8.380 7.865 0.515 RESID 454 (D): N 113.300 113.300 121.325 -8.025 RESID 454 (D): HA 4.490 4.490 4.598 -0.108 RESID 454 (D): C 176.100 176.100 175.732 0.368 RESID 454 (D): CA 52.800 52.800 55.324 -2.524 RESID 454 (D): CB 40.400 40.400 41.652 -1.252 RESID 454 (D): H 7.860 7.860 8.755 -0.895 RESID 455 (N): N 113.800 113.800 114.625 -0.825 RESID 455 (N): HA 5.050 5.050 5.156 -0.106 RESID 455 (N): C 173.100 173.100 173.360 -0.260 RESID 455 (N): CA 50.700 50.700 51.463 -0.763 RESID 455 (N): CB 41.100 41.100 40.831 0.269 RESID 455 (N): H 7.200 7.200 7.589 -0.389 RESID 456 (P): HA 4.170 4.170 4.645 -0.475 RESID 456 (P): C 177.300 177.300 177.769 -0.469 RESID 456 (P): CA 64.200 64.200 64.839 -0.639 RESID 456 (P): CB 32.300 32.300 32.274 0.026 RESID 457 (V): N 120.900 120.900 117.380 3.520 RESID 457 (V): HA 3.620 3.620 4.108 -0.488 RESID 457 (V): C 179.000 179.000 177.052 1.948 RESID 457 (V): CA 65.900 65.900 63.907 1.993 RESID 457 (V): CB 30.800 30.800 31.860 -1.060 RESID 457 (V): H 8.120 8.120 7.927 0.193 RESID 458 (S): N 117.800 117.800 114.260 3.540 RESID 458 (S): HA 3.940 3.940 4.398 -0.458 RESID 458 (S): C 173.600 173.600 175.875 -2.275 RESID 458 (S): CA 61.100 61.100 60.294 0.806 RESID 458 (S): CB 62.400 62.400 63.275 -0.875 RESID 458 (S): H 7.830 7.830 7.800 0.030 RESID 459 (A): N 120.000 120.000 125.165 -5.165 RESID 459 (A): HA 3.750 3.750 4.495 -0.746 RESID 459 (A): C 178.100 178.100 178.475 -0.375 RESID 459 (A): CA 54.500 54.500 54.340 0.160 RESID 459 (A): CB 17.900 17.900 18.330 -0.430 RESID 459 (A): H 6.370 6.370 8.484 -2.114 RESID 460 (Q): N 116.100 116.100 118.999 -2.899 RESID 460 (Q): HA 3.830 3.830 4.141 -0.311 RESID 460 (Q): C 178.000 178.000 176.311 1.689 RESID 460 (Q): CA 58.500 58.500 57.822 0.678 RESID 460 (Q): CB 27.400 27.400 28.593 -1.194 RESID 460 (Q): H 7.710 7.710 8.609 -0.899 RESID 461 (A): N 122.800 122.800 119.759 3.041 RESID 461 (A): HA 3.960 3.960 4.439 -0.479 RESID 461 (A): C 179.500 179.500 176.817 2.683 RESID 461 (A): CA 54.500 54.500 52.368 2.132 RESID 461 (A): CB 17.500 17.500 19.596 -2.095 RESID 461 (A): H 7.880 7.880 7.582 0.298 RESID 462 (A): N 121.400 121.400 119.869 1.531 RESID 462 (A): HA 2.400 2.400 3.634 -1.234 RESID 462 (A): C 179.400 179.400 177.733 1.667 RESID 462 (A): CA 54.100 54.100 52.785 1.315 RESID 462 (A): CB 18.700 18.700 20.252 -1.552 RESID 462 (A): H 7.860 7.860 7.704 0.156 RESID 463 (I): N 118.600 118.600 118.433 0.167 RESID 463 (I): HA 3.240 3.240 3.854 -0.614 RESID 463 (I): C 177.500 177.500 176.415 1.085 RESID 463 (I): CA 66.000 66.000 62.253 3.747 RESID 463 (I): CB 38.300 38.300 38.006 0.294 RESID 463 (I): H 8.090 8.090 8.272 -0.182 RESID 464 (Q): N 117.000 117.000 117.122 -0.122 RESID 464 (Q): HA 3.870 3.870 4.316 -0.446 RESID 464 (Q): C 177.700 177.700 175.524 2.176 RESID 464 (Q): CA 58.200 58.200 56.015 2.185 RESID 464 (Q): CB 27.900 27.900 29.090 -1.190 RESID 464 (Q): H 7.780 7.780 8.163 -0.383 RESID 465 (A): N 117.200 117.200 120.851 -3.651 RESID 465 (A): HA 4.230 4.230 4.307 -0.077 RESID 465 (A): C 179.200 179.200 176.842 2.358 RESID 465 (A): CA 53.800 53.800 53.152 0.648 RESID 465 (A): CB 21.100 21.100 20.376 0.724 RESID 465 (A): H 7.540 7.540 7.418 0.122 RESID 466 (M): N 110.800 110.800 115.486 -4.686 RESID 466 (M): HA 4.820 4.820 4.514 0.306 RESID 466 (M): C 177.600 177.600 174.975 2.625 RESID 466 (M): CA 53.300 53.300 55.359 -2.059 RESID 466 (M): CB 31.600 31.600 35.331 -3.731 RESID 466 (M): H 8.230 8.230 7.533 0.697 RESID 467 (N): N 119.100 119.100 118.915 0.185 RESID 467 (N): HA 4.490 4.490 4.610 -0.120 RESID 467 (N): C 176.300 176.300 177.072 -0.772 RESID 467 (N): CA 56.200 56.200 54.331 1.869 RESID 467 (N): CB 38.200 38.200 38.667 -0.467 RESID 467 (N): H 8.560 8.560 7.824 0.736 RESID 468 (G): N 117.900 117.900 113.162 4.738 RESID 468 (G): C 172.800 172.800 173.460 -0.660 RESID 468 (G): CA 45.300 45.300 45.755 -0.455 RESID 468 (G): H 8.930 8.930 8.279 0.651 RESID 469 (F): N 123.300 123.300 120.103 3.197 RESID 469 (F): HA 4.190 4.190 4.700 -0.510 RESID 469 (F): C 174.400 174.400 173.690 0.710 RESID 469 (F): CA 58.700 58.700 56.466 2.234 RESID 469 (F): CB 40.600 40.600 41.230 -0.630 RESID 469 (F): H 7.950 7.950 7.645 0.305 RESID 470 (Q): N 129.200 129.200 125.592 3.608 RESID 470 (Q): HA 4.590 4.590 4.268 0.322 RESID 470 (Q): C 174.100 174.100 174.599 -0.499 RESID 470 (Q): CA 55.500 55.500 55.568 -0.068 RESID 470 (Q): CB 28.800 28.800 29.156 -0.356 RESID 470 (Q): H 8.330 8.330 8.124 0.206 RESID 471 (I): N 126.300 126.300 125.673 0.627 RESID 471 (I): HA 4.170 4.170 4.195 -0.025 RESID 471 (I): C 175.400 175.400 175.124 0.276 RESID 471 (I): CA 59.600 59.600 60.679 -1.079 RESID 471 (I): CB 39.100 39.100 40.142 -1.042 RESID 471 (I): H 8.440 8.440 8.756 -0.316 RESID 472 (G): N 117.500 117.500 116.649 0.851 RESID 472 (G): C 174.700 174.700 174.689 0.011 RESID 472 (G): CA 46.500 46.500 46.494 0.006 RESID 472 (G): H 8.980 8.980 8.521 0.459 RESID 473 (M): N 124.100 124.100 120.387 3.713 RESID 473 (M): HA 4.380 4.380 4.673 -0.293 RESID 473 (M): C 175.700 175.700 175.468 0.232 RESID 473 (M): CA 55.000 55.000 55.655 -0.655 RESID 473 (M): CB 32.900 32.900 33.209 -0.309 RESID 473 (M): H 9.070 9.070 8.422 0.648 RESID 474 (K): N 118.700 118.700 120.569 -1.869 RESID 474 (K): HA 4.480 4.480 4.646 -0.166 RESID 474 (K): C 174.300 174.300 176.361 -2.061 RESID 474 (K): CA 54.600 54.600 54.440 0.160 RESID 474 (K): CB 35.100 35.100 35.129 -0.029 RESID 474 (K): H 7.770 7.770 8.030 -0.260 RESID 475 (R): N 119.600 119.600 119.964 -0.364 RESID 475 (R): HA 4.800 4.800 4.327 0.473 RESID 475 (R): C 175.700 175.700 175.433 0.267 RESID 475 (R): CA 54.000 54.000 56.064 -2.064 RESID 475 (R): CB 31.300 31.300 30.816 0.484 RESID 475 (R): H 8.350 8.350 8.742 -0.392 RESID 476 (L): N 123.500 123.500 120.355 3.145 RESID 476 (L): HA 4.430 4.430 4.094 0.336 RESID 476 (L): C 177.600 177.600 174.690 2.910 RESID 476 (L): CA 55.500 55.500 55.871 -0.371 RESID 476 (L): CB 42.800 42.800 41.852 0.948 RESID 476 (L): H 9.130 9.130 8.005 1.125 RESID 477 (K): N 123.200 123.200 125.198 -1.998 RESID 477 (K): HA 5.160 5.160 4.642 0.518 RESID 477 (K): C 174.100 174.100 174.555 -0.455 RESID 477 (K): CA 54.500 54.500 54.914 -0.414 RESID 477 (K): CB 34.900 34.900 34.919 -0.019 RESID 477 (K): H 8.090 8.090 8.371 -0.281 RESID 478 (V): N 127.100 127.100 122.568 4.532 RESID 478 (V): HA 4.900 4.900 5.275 -0.375 RESID 478 (V): C 173.700 173.700 174.001 -0.301 RESID 478 (V): CA 61.000 61.000 59.946 1.054 RESID 478 (V): CB 33.700 33.700 35.044 -1.344 RESID 478 (V): H 8.820 8.820 8.482 0.338 RESID 479 (Q): N 123.600 123.600 127.368 -3.768 RESID 479 (Q): HA 4.810 4.810 4.561 0.249 RESID 479 (Q): C 173.600 173.600 173.655 -0.055 RESID 479 (Q): CA 53.200 53.200 54.772 -1.572 RESID 479 (Q): CB 33.500 33.500 33.298 0.202 RESID 479 (Q): H 9.130 9.130 9.082 0.048 RESID 480 (L): N 123.200 123.200 124.845 -1.645 RESID 480 (L): HA 4.440 4.440 4.351 0.089 RESID 480 (L): C 177.100 177.100 177.409 -0.309 RESID 480 (L): CA 54.600 54.600 55.655 -1.055 RESID 480 (L): CB 42.400 42.400 42.513 -0.113 RESID 480 (L): H 8.840 8.840 8.546 0.294 RESID 481 (K): N 124.500 124.500 123.532 0.968 RESID 481 (K): HA 4.310 4.310 3.809 0.501 RESID 481 (K): C 175.200 175.200 176.369 -1.169 RESID 481 (K): CA 56.700 56.700 58.359 -1.659 RESID 481 (K): CB 33.100 33.100 31.824 1.276 RESID 481 (K): H 8.400 8.400 8.356 0.044 RESID 482 (R): N 126.600 126.600 118.978 7.622 RESID 482 (R): HA 4.350 4.350 3.951 0.399 RESID 482 (R): C 175.800 175.800 175.387 0.413 RESID 482 (R): CA 55.600 55.600 57.059 -1.459 RESID 482 (R): CB 31.100 31.100 29.099 2.001 RESID 482 (R): H 8.770 8.770 8.056 0.714 RESID 483 (S): N 118.100 118.100 116.667 1.433 RESID 483 (S): HA 4.400 4.400 4.375 0.025 RESID 483 (S): C 174.200 174.200 173.282 0.918 RESID 483 (S): CA 58.000 58.000 57.902 0.098 RESID 483 (S): CB 63.500 63.500 64.919 -1.419 RESID 483 (S): H 8.610 8.610 8.366 0.244 RESID 484 (K): N 123.000 123.000 120.497 2.503 RESID 484 (K): HA 4.210 4.210 4.223 -0.013 RESID 484 (K): C 175.900 175.900 174.682 1.218 RESID 484 (K): CA 56.300 56.300 55.603 0.697 RESID 484 (K): CB 32.500 32.500 33.131 -0.631 RESID 484 (K): H 8.560 8.560 8.425 0.135 RESID 485 (N): N 119.600 119.600 117.202 2.398 RESID 485 (N): HA 4.600 4.600 4.876 -0.276 RESID 485 (N): C 174.400 174.400 172.715 1.685 RESID 485 (N): CA 52.900 52.900 52.793 0.107 RESID 485 (N): CB 38.400 38.400 39.984 -1.584 RESID 485 (N): H 8.560 8.560 7.661 0.899 RESID 486 (D): N 121.100 121.100 119.562 1.538 RESID 486 (D): HA 4.520 4.520 4.881 -0.361 RESID 486 (D): C 175.700 175.700 174.914 0.786 RESID 486 (D): CA 54.000 54.000 52.633 1.367 RESID 486 (D): CB 40.800 40.800 43.826 -3.026 RESID 486 (D): H 8.250 8.250 8.069 0.181 RESID 487 (S): N 115.400 115.400 115.104 0.296 RESID 487 (S): HA 4.310 4.310 4.377 -0.067 RESID 487 (S): C 172.800 172.800 174.273 -1.473 RESID 487 (S): CA 57.700 57.700 58.543 -0.843 RESID 487 (S): CB 63.600 63.600 64.051 -0.451 RESID 487 (S): H 8.090 8.090 8.291 -0.201 RESID 488 (K): N 122.300 122.300 120.644 1.656 RESID 488 (K): HA 4.050 4.050 4.416 -0.366 RESID 488 (K): C 174.500 174.500 176.036 -1.536 RESID 488 (K): CA 54.000 54.000 54.728 -0.728 RESID 488 (K): CB 32.400 32.400 31.702 0.698 RESID 488 (K): H 8.090 8.090 8.448 -0.358 RESID 489 (P): HA 4.280 4.280 4.306 -0.026 RESID 489 (P): C 175.000 175.000 175.402 -0.402 RESID 489 (P): CA 63.200 63.200 63.636 -0.436 RESID 489 (P): CB 31.100 31.100 31.749 -0.649 N HA C CA CB H RESID 396 (H): 5.834 0.405 -0.277 -3.830 2.299 -0.110 RESID 397 (M): 1.372 -0.258 -2.448 -0.712 -1.619 -0.685 RESID 398 (Q): 1.166 0.017 -1.410 -2.865 0.179 -0.396 RESID 399 (K): 5.951 -0.193 -2.046 -1.022 0.593 -0.037 RESID 400 (E): 3.310 -0.273 0.879 -0.082 0.075 0.679 RESID 401 (G): 1.033 ----- -0.969 -0.790 ----- 1.555 RESID 402 (P): ----- -0.215 -2.869 -2.095 -0.747 ----- RESID 403 (E): 1.896 -0.479 1.863 0.677 -1.338 -0.173 RESID 404 (G): 5.488 ----- -0.810 -0.520 ----- 0.003 RESID 405 (A): -4.716 0.189 -2.011 -1.129 3.565 0.166 RESID 406 (N): -2.724 0.151 -1.544 -0.630 0.997 -0.437 RESID 407 (L): 1.890 0.728 -1.399 -2.627 2.896 1.640 RESID 408 (F): 2.716 0.916 0.848 -2.137 5.108 0.986 RESID 409 (I): -4.625 0.538 -0.900 -1.293 -0.122 -0.231 RESID 410 (Y): -0.422 0.150 0.149 -0.590 1.421 0.928 RESID 411 (H): -8.147 -0.070 -1.951 0.500 -2.580 0.357 RESID 412 (L): -2.707 -0.398 -0.612 -0.807 1.752 0.052 RESID 413 (P): ----- -0.045 1.417 -0.459 0.286 ----- RESID 414 (Q): 8.185 -0.321 -0.342 2.042 -1.827 1.121 RESID 415 (E): -3.430 0.176 1.863 1.510 -1.164 0.317 RESID 416 (F): 6.352 -0.334 0.841 0.769 -3.261 -0.142 RESID 417 (G): 4.815 ----- 1.474 -3.353 ----- 0.344 RESID 418 (D): 3.222 -0.751 1.205 2.951 -2.063 0.415 RESID 419 (Q): -4.870 -0.265 2.218 -0.342 -1.278 0.466 RESID 420 (D): 2.608 -0.548 1.192 2.587 0.084 -0.876 RESID 421 (I): -3.168 -0.080 -0.599 0.659 -0.972 -0.144 RESID 422 (L): 3.507 -0.347 -0.731 0.724 -0.011 0.061 RESID 423 (Q): -1.660 -0.313 1.345 0.582 -0.581 0.308 RESID 424 (M): -2.084 -0.778 0.387 2.216 -0.271 -0.321 RESID 425 (F): -3.745 -0.447 0.593 1.575 -3.388 -0.188 RESID 426 (M): 7.426 0.302 -1.425 -1.220 1.627 0.292 RESID 427 (P): ----- -0.287 0.097 1.010 -0.356 ----- RESID 428 (F): -8.427 -0.340 -2.369 -1.899 -1.504 -0.860 RESID 429 (G): 2.206 ----- -2.951 0.850 ----- 0.562 RESID 430 (N): 0.517 0.214 -1.390 -0.259 -0.989 1.478 RESID 431 (V): 8.969 -0.640 -0.125 -1.334 -0.817 0.402 RESID 432 (I): 10.508 -0.613 1.191 1.909 -0.700 0.367 RESID 433 (S): -1.927 -0.114 -1.620 -0.834 0.313 -0.225 RESID 434 (A): -1.996 0.081 -1.198 -0.223 1.244 -0.166 RESID 435 (K): 1.855 0.381 -1.756 -2.009 3.658 1.307 RESID 436 (V): 3.161 -0.355 0.543 1.798 1.564 -0.001 RESID 437 (F): 5.016 -0.289 -1.493 1.477 -2.836 0.808 RESID 438 (I): -0.589 0.818 1.078 -2.864 3.949 1.559 RESID 439 (D): 5.451 0.385 0.934 -1.776 2.803 0.341 RESID 440 (K): 14.162 0.089 0.661 -0.641 0.813 0.435 RESID 441 (Q): 5.889 -0.186 0.833 1.797 -1.262 1.086 RESID 442 (T): -8.874 0.068 0.505 -3.266 1.548 0.180 RESID 443 (N): 0.998 0.103 -1.173 0.292 0.773 0.487 RESID 444 (L): 4.098 0.162 -0.802 -1.654 1.418 0.544 RESID 445 (S): -2.170 0.019 1.729 -1.083 -0.060 0.372 RESID 446 (K): 1.625 0.534 1.889 -1.399 -0.689 0.494 RESID 447 (C): -3.465 ----- -0.771 3.602 -4.724 1.805 RESID 448 (F): -4.913 0.649 -0.594 -1.753 2.094 0.017 RESID 449 (G): 2.125 ----- -2.748 1.815 ----- 0.910 RESID 450 (F): 5.032 0.528 -0.325 -2.163 2.932 0.721 RESID 451 (V): 5.146 -0.168 -3.032 -1.667 0.549 -0.449 RESID 452 (S): -4.694 -0.018 -0.920 -1.635 3.214 -0.449 RESID 453 (Y): -3.898 1.045 -2.797 -1.762 3.488 0.515 RESID 454 (D): -8.025 -0.108 0.368 -2.524 -1.252 -0.895 RESID 455 (N): -0.825 -0.106 -0.260 -0.763 0.269 -0.389 RESID 456 (P): ----- -0.475 -0.469 -0.639 0.026 ----- RESID 457 (V): 3.520 -0.488 1.948 1.993 -1.060 0.193 RESID 458 (S): 3.540 -0.458 -2.275 0.806 -0.875 0.030 RESID 459 (A): -5.165 -0.746 -0.375 0.160 -0.430 -2.114 RESID 460 (Q): -2.899 -0.311 1.689 0.678 -1.194 -0.899 RESID 461 (A): 3.041 -0.479 2.683 2.132 -2.095 0.298 RESID 462 (A): 1.531 -1.234 1.667 1.315 -1.552 0.156 RESID 463 (I): 0.167 -0.614 1.085 3.747 0.294 -0.182 RESID 464 (Q): -0.122 -0.446 2.176 2.185 -1.190 -0.383 RESID 465 (A): -3.651 -0.077 2.358 0.648 0.724 0.122 RESID 466 (M): -4.686 0.306 2.625 -2.059 -3.731 0.697 RESID 467 (N): 0.185 -0.120 -0.772 1.869 -0.467 0.736 RESID 468 (G): 4.738 ----- -0.660 -0.455 ----- 0.651 RESID 469 (F): 3.197 -0.510 0.710 2.234 -0.630 0.305 RESID 470 (Q): 3.608 0.322 -0.499 -0.068 -0.356 0.206 RESID 471 (I): 0.627 -0.025 0.276 -1.079 -1.042 -0.316 RESID 472 (G): 0.851 ----- 0.011 0.006 ----- 0.459 RESID 473 (M): 3.713 -0.293 0.232 -0.655 -0.309 0.648 RESID 474 (K): -1.869 -0.166 -2.061 0.160 -0.029 -0.260 RESID 475 (R): -0.364 0.473 0.267 -2.064 0.484 -0.392 RESID 476 (L): 3.145 0.336 2.910 -0.371 0.948 1.125 RESID 477 (K): -1.998 0.518 -0.455 -0.414 -0.019 -0.281 RESID 478 (V): 4.532 -0.375 -0.301 1.054 -1.344 0.338 RESID 479 (Q): -3.768 0.249 -0.055 -1.572 0.202 0.048 RESID 480 (L): -1.645 0.089 -0.309 -1.055 -0.113 0.294 RESID 481 (K): 0.968 0.501 -1.169 -1.659 1.276 0.044 RESID 482 (R): 7.622 0.399 0.413 -1.459 2.001 0.714 RESID 483 (S): 1.433 0.025 0.918 0.098 -1.419 0.244 RESID 484 (K): 2.503 -0.013 1.218 0.697 -0.631 0.135 RESID 485 (N): 2.398 -0.276 1.685 0.107 -1.584 0.899 RESID 486 (D): 1.538 -0.361 0.786 1.367 -3.026 0.181 RESID 487 (S): 0.296 -0.067 -1.473 -0.843 -0.451 -0.201 RESID 488 (K): 1.656 -0.366 -1.536 -0.728 0.698 -0.358 RESID 489 (P): ----- -0.026 -0.402 -0.436 -0.649 ----- DATA CS_STAT_INFO N RMS: 4.364 ppm Count: 90 Average Difference: -0.890 +/- 4.297 ppm DATA CS_STAT_INFO HA RMS: 0.432 ppm Count: 101 Average Difference: 0.057 +/- 0.430 ppm DATA CS_STAT_INFO C RMS: 1.435 ppm Count: 95 Average Difference: 0.101 +/- 1.439 ppm DATA CS_STAT_INFO CA RMS: 1.610 ppm Count: 95 Average Difference: 0.220 +/- 1.603 ppm DATA CS_STAT_INFO CB RMS: 1.787 ppm Count: 88 Average Difference: 0.036 +/- 1.796 ppm DATA CS_STAT_INFO HN RMS: 0.666 ppm Count: 90 Average Difference: -0.219 +/- 0.632 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 395 (S): N 115.500 115.500 115.444 0.056 RESID 395 (S): HA 4.300 4.300 4.636 -0.336 RESID 395 (S): C 173.900 173.900 174.935 -1.035 RESID 395 (S): CA 57.900 57.900 58.481 -0.581 RESID 395 (S): CB 63.400 63.400 63.684 -0.284 RESID 395 (S): H 8.200 8.200 8.766 -0.566 RESID 396 (H): N 123.500 123.500 119.804 3.696 RESID 396 (H): HA 4.560 4.560 4.733 -0.173 RESID 396 (H): C 174.100 174.100 173.175 0.925 RESID 396 (H): CA 53.700 53.700 55.771 -2.071 RESID 396 (H): CB 32.200 32.200 31.631 0.569 RESID 396 (H): H 8.120 8.120 7.737 0.383 RESID 397 (M): N 121.200 121.200 121.051 0.149 RESID 397 (M): HA 4.320 4.320 4.487 -0.167 RESID 397 (M): C 175.400 175.400 174.674 0.726 RESID 397 (M): CA 55.000 55.000 54.532 0.468 RESID 397 (M): CB 32.500 32.500 34.381 -1.881 RESID 397 (M): H 8.300 8.300 7.572 0.728 RESID 398 (Q): N 122.100 122.100 118.920 3.180 RESID 398 (Q): HA 4.190 4.190 4.105 0.085 RESID 398 (Q): C 174.800 174.800 175.164 -0.364 RESID 398 (Q): CA 55.200 55.200 56.201 -1.001 RESID 398 (Q): CB 28.900 28.900 28.439 0.462 RESID 398 (Q): H 8.540 8.540 8.359 0.181 RESID 399 (K): N 123.000 123.000 119.213 3.787 RESID 399 (K): HA 4.220 4.220 4.529 -0.309 RESID 399 (K): C 174.800 174.800 176.390 -1.590 RESID 399 (K): CA 55.600 55.600 56.312 -0.713 RESID 399 (K): CB 33.000 33.000 33.413 -0.413 RESID 399 (K): H 8.180 8.180 8.574 -0.394 RESID 400 (E): N 122.000 122.000 119.946 2.054 RESID 400 (E): HA 4.430 4.430 4.267 0.163 RESID 400 (E): C 176.400 176.400 177.145 -0.745 RESID 400 (E): CA 55.400 55.400 56.024 -0.624 RESID 400 (E): CB 31.400 31.400 30.489 0.911 RESID 400 (E): H 8.350 8.350 8.143 0.207 RESID 401 (G): N 109.500 109.500 107.947 1.553 RESID 401 (G): C 171.500 171.500 173.835 -2.335 RESID 401 (G): CA 43.700 43.700 44.149 -0.449 RESID 401 (G): H 9.050 9.050 8.044 1.006 RESID 402 (P): HA 4.420 4.420 4.471 -0.051 RESID 402 (P): C 173.900 173.900 176.144 -2.244 RESID 402 (P): CA 61.900 61.900 62.614 -0.714 RESID 402 (P): CB 32.200 32.200 32.110 0.090 RESID 403 (E): N 119.600 119.600 117.308 2.292 RESID 403 (E): HA 3.960 3.960 4.135 -0.175 RESID 403 (E): C 177.300 177.300 176.808 0.492 RESID 403 (E): CA 58.100 58.100 56.995 1.105 RESID 403 (E): CB 29.000 29.000 29.539 -0.539 RESID 403 (E): H 8.420 8.420 7.796 0.624 RESID 404 (G): N 112.800 112.800 109.287 3.513 RESID 404 (G): C 173.300 173.300 173.350 -0.050 RESID 404 (G): CA 44.900 44.900 45.533 -0.633 RESID 404 (G): H 8.500 8.500 8.421 0.079 RESID 405 (A): N 120.000 120.000 120.972 -0.972 RESID 405 (A): HA 4.550 4.550 4.487 0.063 RESID 405 (A): C 174.100 174.100 174.885 -0.785 RESID 405 (A): CA 50.500 50.500 51.626 -1.126 RESID 405 (A): CB 20.800 20.800 19.155 1.645 RESID 405 (A): H 8.360 8.360 7.792 0.568 RESID 406 (N): N 115.500 115.500 118.037 -2.537 RESID 406 (N): HA 5.190 5.190 4.998 0.192 RESID 406 (N): C 172.900 172.900 174.869 -1.969 RESID 406 (N): CA 52.600 52.600 51.805 0.795 RESID 406 (N): CB 40.900 40.900 39.264 1.636 RESID 406 (N): H 7.690 7.690 8.082 -0.392 RESID 407 (L): N 123.400 123.400 121.186 2.214 RESID 407 (L): HA 4.960 4.960 4.024 0.936 RESID 407 (L): C 174.900 174.900 176.030 -1.130 RESID 407 (L): CA 53.100 53.100 56.019 -2.919 RESID 407 (L): CB 45.400 45.400 42.220 3.180 RESID 407 (L): H 9.290 9.290 8.019 1.271 RESID 408 (F): N 118.700 118.700 121.619 -2.919 RESID 408 (F): HA 5.300 5.300 4.702 0.598 RESID 408 (F): C 174.200 174.200 175.304 -1.104 RESID 408 (F): CA 56.300 56.300 56.749 -0.449 RESID 408 (F): CB 42.700 42.700 38.350 4.350 RESID 408 (F): H 9.150 9.150 8.542 0.608 RESID 409 (I): N 120.800 120.800 121.633 -0.833 RESID 409 (I): HA 4.970 4.970 4.020 0.950 RESID 409 (I): C 173.900 173.900 175.120 -1.220 RESID 409 (I): CA 59.000 59.000 61.843 -2.843 RESID 409 (I): CB 40.400 40.400 37.779 2.621 RESID 409 (I): H 8.380 8.380 7.525 0.855 RESID 410 (Y): N 123.200 123.200 122.289 0.911 RESID 410 (Y): HA 4.940 4.940 4.796 0.144 RESID 410 (Y): C 174.300 174.300 175.196 -0.896 RESID 410 (Y): CA 56.200 56.200 57.653 -1.453 RESID 410 (Y): CB 40.800 40.800 38.965 1.835 RESID 410 (Y): H 9.440 9.440 8.687 0.753 RESID 411 (H): N 112.100 112.100 121.767 -9.667 RESID 411 (H): HA 4.450 4.450 4.471 -0.021 RESID 411 (H): C 173.300 173.300 174.928 -1.628 RESID 411 (H): CA 55.900 55.900 55.592 0.308 RESID 411 (H): CB 26.200 26.200 28.127 -1.927 RESID 411 (H): H 8.580 8.580 8.344 0.236 RESID 412 (L): N 115.100 115.100 124.774 -9.674 RESID 412 (L): HA 3.960 3.960 4.218 -0.258 RESID 412 (L): C 175.100 175.100 175.422 -0.322 RESID 412 (L): CA 52.400 52.400 53.850 -1.450 RESID 412 (L): CB 42.000 42.000 42.693 -0.693 RESID 412 (L): H 7.560 7.560 7.483 0.077 RESID 413 (P): HA 4.270 4.270 4.619 -0.349 RESID 413 (P): C 177.600 177.600 177.717 -0.117 RESID 413 (P): CA 62.300 62.300 62.425 -0.125 RESID 413 (P): CB 32.200 32.200 32.741 -0.541 RESID 414 (Q): N 125.500 125.500 116.492 9.008 RESID 414 (Q): HA 4.080 4.080 4.353 -0.273 RESID 414 (Q): C 175.400 175.400 176.082 -0.682 RESID 414 (Q): CA 57.000 57.000 57.380 -0.381 RESID 414 (Q): CB 28.500 28.500 28.384 0.116 RESID 414 (Q): H 9.170 9.170 8.727 0.443 RESID 415 (E): N 115.300 115.300 119.050 -3.750 RESID 415 (E): HA 4.260 4.260 4.504 -0.244 RESID 415 (E): C 176.700 176.700 174.818 1.882 RESID 415 (E): CA 58.700 58.700 55.803 2.897 RESID 415 (E): CB 28.300 28.300 30.726 -2.426 RESID 415 (E): H 9.390 9.390 8.572 0.818 RESID 416 (F): N 121.700 121.700 117.292 4.408 RESID 416 (F): HA 4.610 4.610 5.095 -0.485 RESID 416 (F): C 176.400 176.400 175.021 1.379 RESID 416 (F): CA 57.400 57.400 57.323 0.077 RESID 416 (F): CB 38.700 38.700 43.059 -4.359 RESID 416 (F): H 7.610 7.610 7.617 -0.007 RESID 417 (G): N 113.000 113.000 108.315 4.685 RESID 417 (G): C 174.300 174.300 172.824 1.476 RESID 417 (G): CA 42.900 42.900 46.157 -3.257 RESID 417 (G): H 9.740 9.740 9.631 0.109 RESID 418 (D): N 121.500 121.500 115.895 5.605 RESID 418 (D): HA 3.940 3.940 4.746 -0.806 RESID 418 (D): C 177.900 177.900 177.522 0.378 RESID 418 (D): CA 57.600 57.600 54.867 2.732 RESID 418 (D): CB 39.700 39.700 41.075 -1.375 RESID 418 (D): H 8.680 8.680 8.139 0.541 RESID 419 (Q): N 116.400 116.400 119.628 -3.228 RESID 419 (Q): HA 3.910 3.910 4.250 -0.340 RESID 419 (Q): C 177.600 177.600 175.684 1.916 RESID 419 (Q): CA 58.000 58.000 58.231 -0.231 RESID 419 (Q): CB 27.400 27.400 28.663 -1.263 RESID 419 (Q): H 8.780 8.780 8.578 0.202 RESID 420 (D): N 117.500 117.500 116.298 1.202 RESID 420 (D): HA 4.010 4.010 4.757 -0.747 RESID 420 (D): C 178.000 178.000 177.747 0.253 RESID 420 (D): CA 56.700 56.700 53.844 2.856 RESID 420 (D): CB 39.800 39.800 40.501 -0.701 RESID 420 (D): H 7.210 7.210 8.431 -1.221 RESID 421 (I): N 117.000 117.000 120.813 -3.813 RESID 421 (I): HA 4.080 4.080 4.058 0.022 RESID 421 (I): C 176.500 176.500 176.447 0.053 RESID 421 (I): CA 64.000 64.000 63.566 0.434 RESID 421 (I): CB 37.300 37.300 38.080 -0.780 RESID 421 (I): H 7.610 7.610 7.893 -0.283 RESID 422 (L): N 123.200 123.200 118.309 4.891 RESID 422 (L): HA 3.760 3.760 4.204 -0.444 RESID 422 (L): C 177.800 177.800 176.845 0.955 RESID 422 (L): CA 58.600 58.600 56.093 2.506 RESID 422 (L): CB 41.200 41.200 41.524 -0.324 RESID 422 (L): H 7.870 7.870 7.962 -0.092 RESID 423 (Q): N 115.600 115.600 116.084 -0.484 RESID 423 (Q): HA 3.880 3.880 4.498 -0.618 RESID 423 (Q): C 177.800 177.800 175.832 1.968 RESID 423 (Q): CA 58.600 58.600 56.026 2.574 RESID 423 (Q): CB 27.900 27.900 30.002 -2.102 RESID 423 (Q): H 7.860 7.860 7.822 0.038 RESID 424 (M): N 115.500 115.500 117.834 -2.334 RESID 424 (M): HA 3.910 3.910 4.494 -0.584 RESID 424 (M): C 175.500 175.500 175.069 0.431 RESID 424 (M): CA 57.800 57.800 55.902 1.898 RESID 424 (M): CB 34.300 34.300 34.725 -0.425 RESID 424 (M): H 7.560 7.560 7.917 -0.357 RESID 425 (F): N 112.300 112.300 118.072 -5.772 RESID 425 (F): HA 4.700 4.700 4.905 -0.205 RESID 425 (F): C 177.300 177.300 176.548 0.752 RESID 425 (F): CA 59.900 59.900 57.936 1.964 RESID 425 (F): CB 38.500 38.500 40.009 -1.509 RESID 425 (F): H 7.680 7.680 7.847 -0.167 RESID 426 (M): N 127.400 127.400 119.230 8.170 RESID 426 (M): HA 4.630 4.630 4.329 0.301 RESID 426 (M): C 173.800 173.800 175.789 -1.989 RESID 426 (M): CA 59.100 59.100 59.482 -0.382 RESID 426 (M): CB 31.800 31.800 30.309 1.490 RESID 426 (M): H 8.540 8.540 8.350 0.190 RESID 427 (P): HA 4.010 4.010 4.250 -0.240 RESID 427 (P): C 176.800 176.800 176.825 -0.025 RESID 427 (P): CA 65.200 65.200 64.181 1.019 RESID 427 (P): CB 30.600 30.600 30.740 -0.140 RESID 428 (F): N 110.000 110.000 117.693 -7.693 RESID 428 (F): HA 4.270 4.270 4.635 -0.365 RESID 428 (F): C 174.600 174.600 175.851 -1.251 RESID 428 (F): CA 57.700 57.700 59.123 -1.423 RESID 428 (F): CB 38.000 38.000 40.450 -2.450 RESID 428 (F): H 6.560 6.560 7.276 -0.716 RESID 429 (G): N 105.500 105.500 102.755 2.745 RESID 429 (G): C 170.100 170.100 172.489 -2.389 RESID 429 (G): CA 44.400 44.400 44.279 0.121 RESID 429 (G): H 7.650 7.650 7.410 0.240 RESID 430 (N): N 117.400 117.400 116.303 1.097 RESID 430 (N): HA 4.630 4.630 4.269 0.361 RESID 430 (N): C 173.200 173.200 174.657 -1.457 RESID 430 (N): CA 52.600 52.600 54.330 -1.730 RESID 430 (N): CB 37.200 37.200 39.163 -1.963 RESID 430 (N): H 9.020 9.020 7.556 1.464 RESID 431 (V): N 128.000 128.000 119.166 8.834 RESID 431 (V): HA 3.750 3.750 4.352 -0.602 RESID 431 (V): C 176.400 176.400 177.543 -1.143 RESID 431 (V): CA 61.800 61.800 63.463 -1.663 RESID 431 (V): CB 31.900 31.900 32.825 -0.925 RESID 431 (V): H 8.480 8.480 8.684 -0.204 RESID 432 (I): N 128.000 128.000 115.607 12.393 RESID 432 (I): HA 3.920 3.920 3.668 0.252 RESID 432 (I): C 176.100 176.100 175.653 0.447 RESID 432 (I): CA 62.500 62.500 64.022 -1.522 RESID 432 (I): CB 37.400 37.400 36.794 0.606 RESID 432 (I): H 8.840 8.840 8.166 0.674 RESID 433 (S): N 113.600 113.600 114.395 -0.795 RESID 433 (S): HA 4.440 4.440 4.719 -0.279 RESID 433 (S): C 171.000 171.000 172.102 -1.102 RESID 433 (S): CA 57.300 57.300 57.836 -0.536 RESID 433 (S): CB 65.200 65.200 66.499 -1.300 RESID 433 (S): H 7.280 7.280 8.129 -0.849 RESID 434 (A): N 125.700 125.700 124.275 1.425 RESID 434 (A): HA 4.910 4.910 5.201 -0.291 RESID 434 (A): C 174.600 174.600 176.349 -1.749 RESID 434 (A): CA 51.000 51.000 51.464 -0.464 RESID 434 (A): CB 21.200 21.200 22.013 -0.813 RESID 434 (A): H 8.270 8.270 8.269 0.001 RESID 435 (K): N 120.900 120.900 120.912 -0.012 RESID 435 (K): HA 4.470 4.470 4.691 -0.221 RESID 435 (K): C 173.800 173.800 177.304 -3.504 RESID 435 (K): CA 53.700 53.700 56.130 -2.429 RESID 435 (K): CB 36.400 36.400 35.924 0.476 RESID 435 (K): H 8.490 8.490 8.262 0.228 RESID 436 (V): N 122.200 122.200 117.159 5.041 RESID 436 (V): HA 3.920 3.920 3.366 0.554 RESID 436 (V): C 175.100 175.100 173.513 1.587 RESID 436 (V): CA 63.600 63.600 63.950 -0.350 RESID 436 (V): CB 33.500 33.500 30.370 3.130 RESID 436 (V): H 8.390 8.390 8.239 0.151 RESID 437 (F): N 125.900 125.900 114.525 11.375 RESID 437 (F): HA 4.400 4.400 4.653 -0.253 RESID 437 (F): C 173.600 173.600 176.597 -2.997 RESID 437 (F): CA 57.700 57.700 56.355 1.345 RESID 437 (F): CB 39.000 39.000 41.307 -2.307 RESID 437 (F): H 8.250 8.250 7.345 0.905 RESID 438 (I): N 121.900 121.900 123.725 -1.825 RESID 438 (I): HA 4.460 4.460 3.985 0.475 RESID 438 (I): C 175.700 175.700 176.046 -0.346 RESID 438 (I): CA 58.300 58.300 61.293 -2.993 RESID 438 (I): CB 39.700 39.700 36.674 3.026 RESID 438 (I): H 8.520 8.520 8.659 -0.139 RESID 439 (D): N 126.500 126.500 119.606 6.894 RESID 439 (D): HA 4.580 4.580 4.305 0.275 RESID 439 (D): C 176.300 176.300 176.080 0.220 RESID 439 (D): CA 53.600 53.600 55.585 -1.985 RESID 439 (D): CB 42.300 42.300 39.999 2.300 RESID 439 (D): H 8.730 8.730 8.097 0.633 RESID 440 (K): N 127.300 127.300 113.573 13.727 RESID 440 (K): HA 4.070 4.070 3.884 0.186 RESID 440 (K): C 176.900 176.900 176.061 0.839 RESID 440 (K): CA 57.800 57.800 58.701 -0.901 RESID 440 (K): CB 32.100 32.100 30.837 1.263 RESID 440 (K): H 8.930 8.930 8.777 0.153 RESID 441 (Q): N 117.400 117.400 113.565 3.835 RESID 441 (Q): HA 4.230 4.230 4.431 -0.201 RESID 441 (Q): C 177.200 177.200 176.641 0.559 RESID 441 (Q): CA 57.600 57.600 56.023 1.577 RESID 441 (Q): CB 28.800 28.800 30.046 -1.246 RESID 441 (Q): H 8.650 8.650 8.016 0.634 RESID 442 (T): N 107.300 107.300 116.918 -9.618 RESID 442 (T): HA 4.290 4.290 4.262 0.028 RESID 442 (T): C 175.100 175.100 174.390 0.710 RESID 442 (T): CA 61.200 61.200 63.811 -2.611 RESID 442 (T): CB 70.300 70.300 68.703 1.597 RESID 442 (T): H 7.830 7.830 7.701 0.129 RESID 443 (N): N 117.300 117.300 117.726 -0.426 RESID 443 (N): HA 4.300 4.300 4.388 -0.088 RESID 443 (N): C 173.400 173.400 174.280 -0.880 RESID 443 (N): CA 54.300 54.300 53.887 0.413 RESID 443 (N): CB 37.600 37.600 37.036 0.564 RESID 443 (N): H 8.470 8.470 8.135 0.335 RESID 444 (L): N 118.000 118.000 117.157 0.843 RESID 444 (L): HA 4.560 4.560 4.457 0.103 RESID 444 (L): C 176.700 176.700 176.505 0.195 RESID 444 (L): CA 53.300 53.300 53.786 -0.486 RESID 444 (L): CB 43.500 43.500 42.830 0.670 RESID 444 (L): H 7.660 7.660 7.245 0.415 RESID 445 (S): N 115.500 115.500 112.286 3.214 RESID 445 (S): HA 4.460 4.460 4.145 0.315 RESID 445 (S): C 176.500 176.500 174.762 1.738 RESID 445 (S): CA 57.900 57.900 58.659 -0.759 RESID 445 (S): CB 63.500 63.500 63.569 -0.069 RESID 445 (S): H 8.840 8.840 8.059 0.781 RESID 446 (K): N 125.200 125.200 122.877 2.323 RESID 446 (K): HA 4.500 4.500 4.044 0.456 RESID 446 (K): C 176.100 176.100 176.095 0.005 RESID 446 (K): CA 56.300 56.300 58.256 -1.956 RESID 446 (K): CB 32.200 32.200 32.894 -0.694 RESID 446 (K): H 9.230 9.230 7.904 1.326 RESID 447 (C): N 113.000 113.000 116.642 -3.642 RESID 447 (C): C 172.500 172.500 173.129 -0.629 RESID 447 (C): CA 60.400 60.400 57.923 2.477 RESID 447 (C): CB 24.900 24.900 30.534 -5.634 RESID 447 (C): H 10.020 10.020 7.403 2.617 RESID 448 (F): N 115.200 115.200 115.840 -0.640 RESID 448 (F): HA 5.340 5.340 4.027 1.313 RESID 448 (F): C 172.400 172.400 173.351 -0.951 RESID 448 (F): CA 54.700 54.700 58.601 -3.901 RESID 448 (F): CB 42.000 42.000 37.652 4.348 RESID 448 (F): H 7.810 7.810 8.514 -0.704 RESID 449 (G): N 107.700 107.700 106.321 1.379 RESID 449 (G): C 170.100 170.100 172.097 -1.997 RESID 449 (G): CA 45.200 45.200 43.920 1.280 RESID 449 (G): H 9.310 9.310 8.212 1.098 RESID 450 (F): N 119.900 119.900 113.775 6.125 RESID 450 (F): HA 5.430 5.430 5.110 0.320 RESID 450 (F): C 172.800 172.800 172.979 -0.179 RESID 450 (F): CA 55.000 55.000 54.871 0.129 RESID 450 (F): CB 43.600 43.600 40.089 3.511 RESID 450 (F): H 8.760 8.760 8.189 0.571 RESID 451 (V): N 123.800 123.800 117.883 5.917 RESID 451 (V): HA 4.290 4.290 4.613 -0.323 RESID 451 (V): C 172.400 172.400 176.145 -3.745 RESID 451 (V): CA 59.800 59.800 60.976 -1.176 RESID 451 (V): CB 36.100 36.100 36.000 0.100 RESID 451 (V): H 7.930 7.930 7.989 -0.059 RESID 452 (S): N 119.600 119.600 121.863 -2.263 RESID 452 (S): HA 5.120 5.120 4.476 0.644 RESID 452 (S): C 173.200 173.200 174.107 -0.907 RESID 452 (S): CA 55.700 55.700 57.617 -1.917 RESID 452 (S): CB 66.100 66.100 62.577 3.523 RESID 452 (S): H 8.540 8.540 8.318 0.222 RESID 453 (Y): N 121.400 121.400 123.672 -2.272 RESID 453 (Y): HA 5.380 5.380 4.511 0.869 RESID 453 (Y): C 173.600 173.600 176.754 -3.154 RESID 453 (Y): CA 56.500 56.500 59.193 -2.693 RESID 453 (Y): CB 42.200 42.200 38.449 3.751 RESID 453 (Y): H 8.380 8.380 7.853 0.527 RESID 454 (D): N 113.300 113.300 123.288 -9.988 RESID 454 (D): HA 4.490 4.490 4.434 0.056 RESID 454 (D): C 176.100 176.100 175.602 0.498 RESID 454 (D): CA 52.800 52.800 55.735 -2.935 RESID 454 (D): CB 40.400 40.400 41.682 -1.282 RESID 454 (D): H 7.860 7.860 8.462 -0.602 RESID 455 (N): N 113.800 113.800 113.578 0.222 RESID 455 (N): HA 5.050 5.050 5.111 -0.060 RESID 455 (N): C 173.100 173.100 173.314 -0.214 RESID 455 (N): CA 50.700 50.700 51.356 -0.656 RESID 455 (N): CB 41.100 41.100 40.758 0.341 RESID 455 (N): H 7.200 7.200 7.785 -0.585 RESID 456 (P): HA 4.170 4.170 4.603 -0.433 RESID 456 (P): C 177.300 177.300 177.322 -0.022 RESID 456 (P): CA 64.200 64.200 64.645 -0.445 RESID 456 (P): CB 32.300 32.300 32.330 -0.030 RESID 457 (V): N 120.900 120.900 115.833 5.067 RESID 457 (V): HA 3.620 3.620 4.261 -0.641 RESID 457 (V): C 179.000 179.000 176.246 2.754 RESID 457 (V): CA 65.900 65.900 62.286 3.614 RESID 457 (V): CB 30.800 30.800 32.595 -1.795 RESID 457 (V): H 8.120 8.120 7.904 0.216 RESID 458 (S): N 117.800 117.800 116.211 1.589 RESID 458 (S): HA 3.940 3.940 4.553 -0.613 RESID 458 (S): C 173.600 173.600 175.428 -1.828 RESID 458 (S): CA 61.100 61.100 60.365 0.735 RESID 458 (S): CB 62.400 62.400 64.194 -1.794 RESID 458 (S): H 7.830 7.830 7.610 0.220 RESID 459 (A): N 120.000 120.000 124.945 -4.945 RESID 459 (A): HA 3.750 3.750 4.006 -0.256 RESID 459 (A): C 178.100 178.100 177.736 0.364 RESID 459 (A): CA 54.500 54.500 54.175 0.326 RESID 459 (A): CB 17.900 17.900 18.568 -0.668 RESID 459 (A): H 6.370 6.370 7.754 -1.384 RESID 460 (Q): N 116.100 116.100 118.540 -2.440 RESID 460 (Q): HA 3.830 3.830 4.022 -0.192 RESID 460 (Q): C 178.000 178.000 176.305 1.695 RESID 460 (Q): CA 58.500 58.500 58.066 0.434 RESID 460 (Q): CB 27.400 27.400 28.523 -1.123 RESID 460 (Q): H 7.710 7.710 8.623 -0.913 RESID 461 (A): N 122.800 122.800 117.483 5.317 RESID 461 (A): HA 3.960 3.960 4.315 -0.355 RESID 461 (A): C 179.500 179.500 176.961 2.539 RESID 461 (A): CA 54.500 54.500 52.095 2.405 RESID 461 (A): CB 17.500 17.500 18.924 -1.423 RESID 461 (A): H 7.880 7.880 7.345 0.535 RESID 462 (A): N 121.400 121.400 119.928 1.472 RESID 462 (A): HA 2.400 2.400 3.519 -1.119 RESID 462 (A): C 179.400 179.400 178.589 0.811 RESID 462 (A): CA 54.100 54.100 52.501 1.599 RESID 462 (A): CB 18.700 18.700 20.474 -1.774 RESID 462 (A): H 7.860 7.860 7.352 0.508 RESID 463 (I): N 118.600 118.600 120.549 -1.949 RESID 463 (I): HA 3.240 3.240 3.773 -0.533 RESID 463 (I): C 177.500 177.500 176.819 0.681 RESID 463 (I): CA 66.000 66.000 63.062 2.938 RESID 463 (I): CB 38.300 38.300 38.121 0.179 RESID 463 (I): H 8.090 8.090 8.478 -0.388 RESID 464 (Q): N 117.000 117.000 117.733 -0.733 RESID 464 (Q): HA 3.870 3.870 4.170 -0.300 RESID 464 (Q): C 177.700 177.700 175.490 2.210 RESID 464 (Q): CA 58.200 58.200 56.858 1.342 RESID 464 (Q): CB 27.900 27.900 28.339 -0.439 RESID 464 (Q): H 7.780 7.780 8.141 -0.361 RESID 465 (A): N 117.200 117.200 120.248 -3.048 RESID 465 (A): HA 4.230 4.230 4.199 0.031 RESID 465 (A): C 179.200 179.200 176.657 2.543 RESID 465 (A): CA 53.800 53.800 52.906 0.894 RESID 465 (A): CB 21.100 21.100 19.920 1.180 RESID 465 (A): H 7.540 7.540 7.418 0.122 RESID 466 (M): N 110.800 110.800 116.388 -5.588 RESID 466 (M): HA 4.820 4.820 4.795 0.025 RESID 466 (M): C 177.600 177.600 175.620 1.980 RESID 466 (M): CA 53.300 53.300 55.140 -1.840 RESID 466 (M): CB 31.600 31.600 35.247 -3.647 RESID 466 (M): H 8.230 8.230 7.677 0.553 RESID 467 (N): N 119.100 119.100 118.991 0.109 RESID 467 (N): HA 4.490 4.490 4.454 0.036 RESID 467 (N): C 176.300 176.300 176.951 -0.651 RESID 467 (N): CA 56.200 56.200 54.779 1.421 RESID 467 (N): CB 38.200 38.200 38.573 -0.373 RESID 467 (N): H 8.560 8.560 7.897 0.663 RESID 468 (G): N 117.900 117.900 113.013 4.887 RESID 468 (G): C 172.800 172.800 173.756 -0.956 RESID 468 (G): CA 45.300 45.300 45.632 -0.332 RESID 468 (G): H 8.930 8.930 8.560 0.370 RESID 469 (F): N 123.300 123.300 121.975 1.325 RESID 469 (F): HA 4.190 4.190 4.732 -0.542 RESID 469 (F): C 174.400 174.400 174.209 0.191 RESID 469 (F): CA 58.700 58.700 55.108 3.592 RESID 469 (F): CB 40.600 40.600 40.300 0.300 RESID 469 (F): H 7.950 7.950 7.800 0.150 RESID 470 (Q): N 129.200 129.200 126.922 2.278 RESID 470 (Q): HA 4.590 4.590 4.227 0.363 RESID 470 (Q): C 174.100 174.100 174.790 -0.690 RESID 470 (Q): CA 55.500 55.500 56.842 -1.342 RESID 470 (Q): CB 28.800 28.800 29.065 -0.265 RESID 470 (Q): H 8.330 8.330 8.779 -0.449 RESID 471 (I): N 126.300 126.300 122.646 3.654 RESID 471 (I): HA 4.170 4.170 4.222 -0.052 RESID 471 (I): C 175.400 175.400 175.668 -0.268 RESID 471 (I): CA 59.600 59.600 61.513 -1.913 RESID 471 (I): CB 39.100 39.100 40.861 -1.760 RESID 471 (I): H 8.440 8.440 8.379 0.061 RESID 472 (G): N 117.500 117.500 107.983 9.517 RESID 472 (G): C 174.700 174.700 173.310 1.390 RESID 472 (G): CA 46.500 46.500 45.411 1.089 RESID 472 (G): H 8.980 8.980 7.722 1.258 RESID 473 (M): N 124.100 124.100 117.260 6.840 RESID 473 (M): HA 4.380 4.380 4.014 0.366 RESID 473 (M): C 175.700 175.700 174.160 1.540 RESID 473 (M): CA 55.000 55.000 57.094 -2.094 RESID 473 (M): CB 32.900 32.900 31.865 1.035 RESID 473 (M): H 9.070 9.070 8.415 0.655 RESID 474 (K): N 118.700 118.700 113.282 5.418 RESID 474 (K): HA 4.480 4.480 4.509 -0.029 RESID 474 (K): C 174.300 174.300 174.280 0.020 RESID 474 (K): CA 54.600 54.600 54.869 -0.269 RESID 474 (K): CB 35.100 35.100 34.726 0.374 RESID 474 (K): H 7.770 7.770 7.218 0.552 RESID 475 (R): N 119.600 119.600 119.307 0.293 RESID 475 (R): HA 4.800 4.800 4.865 -0.065 RESID 475 (R): C 175.700 175.700 174.250 1.450 RESID 475 (R): CA 54.000 54.000 54.108 -0.108 RESID 475 (R): CB 31.300 31.300 32.721 -1.421 RESID 475 (R): H 8.350 8.350 8.451 -0.101 RESID 476 (L): N 123.500 123.500 121.423 2.077 RESID 476 (L): HA 4.430 4.430 4.506 -0.076 RESID 476 (L): C 177.600 177.600 176.469 1.131 RESID 476 (L): CA 55.500 55.500 54.311 1.189 RESID 476 (L): CB 42.800 42.800 43.022 -0.222 RESID 476 (L): H 9.130 9.130 8.491 0.639 RESID 477 (K): N 123.200 123.200 120.700 2.500 RESID 477 (K): HA 5.160 5.160 4.474 0.686 RESID 477 (K): C 174.100 174.100 174.502 -0.402 RESID 477 (K): CA 54.500 54.500 55.386 -0.886 RESID 477 (K): CB 34.900 34.900 33.991 0.909 RESID 477 (K): H 8.090 8.090 8.107 -0.017 RESID 478 (V): N 127.100 127.100 123.264 3.836 RESID 478 (V): HA 4.900 4.900 4.127 0.773 RESID 478 (V): C 173.700 173.700 173.886 -0.186 RESID 478 (V): CA 61.000 61.000 61.854 -0.854 RESID 478 (V): CB 33.700 33.700 34.964 -1.264 RESID 478 (V): H 8.820 8.820 8.409 0.411 RESID 479 (Q): N 123.600 123.600 121.090 2.510 RESID 479 (Q): HA 4.810 4.810 4.465 0.345 RESID 479 (Q): C 173.600 173.600 174.015 -0.415 RESID 479 (Q): CA 53.200 53.200 56.257 -3.057 RESID 479 (Q): CB 33.500 33.500 30.275 3.225 RESID 479 (Q): H 9.130 9.130 8.407 0.723 RESID 480 (L): N 123.200 123.200 116.429 6.771 RESID 480 (L): HA 4.440 4.440 4.499 -0.059 RESID 480 (L): C 177.100 177.100 175.412 1.688 RESID 480 (L): CA 54.600 54.600 54.609 -0.009 RESID 480 (L): CB 42.400 42.400 44.440 -2.040 RESID 480 (L): H 8.840 8.840 7.775 1.065 RESID 481 (K): N 124.500 124.500 119.484 5.016 RESID 481 (K): HA 4.310 4.310 4.560 -0.250 RESID 481 (K): C 175.200 175.200 176.778 -1.578 RESID 481 (K): CA 56.700 56.700 57.366 -0.666 RESID 481 (K): CB 33.100 33.100 32.304 0.796 RESID 481 (K): H 8.400 8.400 8.474 -0.074 RESID 482 (R): N 126.600 126.600 117.253 9.347 RESID 482 (R): HA 4.350 4.350 3.823 0.527 RESID 482 (R): C 175.800 175.800 176.075 -0.275 RESID 482 (R): CA 55.600 55.600 57.589 -1.989 RESID 482 (R): CB 31.100 31.100 27.588 3.511 RESID 482 (R): H 8.770 8.770 7.975 0.795 RESID 483 (S): N 118.100 118.100 118.072 0.028 RESID 483 (S): HA 4.400 4.400 4.563 -0.163 RESID 483 (S): C 174.200 174.200 174.074 0.126 RESID 483 (S): CA 58.000 58.000 58.425 -0.425 RESID 483 (S): CB 63.500 63.500 63.123 0.377 RESID 483 (S): H 8.610 8.610 8.294 0.316 RESID 484 (K): N 123.000 123.000 118.756 4.244 RESID 484 (K): HA 4.210 4.210 4.148 0.062 RESID 484 (K): C 175.900 175.900 175.515 0.385 RESID 484 (K): CA 56.300 56.300 57.130 -0.831 RESID 484 (K): CB 32.500 32.500 31.005 1.495 RESID 484 (K): H 8.560 8.560 7.804 0.756 RESID 485 (N): N 119.600 119.600 117.019 2.581 RESID 485 (N): HA 4.600 4.600 4.690 -0.090 RESID 485 (N): C 174.400 174.400 175.620 -1.220 RESID 485 (N): CA 52.900 52.900 53.421 -0.521 RESID 485 (N): CB 38.400 38.400 39.785 -1.385 RESID 485 (N): H 8.560 8.560 8.426 0.134 RESID 486 (D): N 121.100 121.100 120.634 0.466 RESID 486 (D): HA 4.520 4.520 4.914 -0.394 RESID 486 (D): C 175.700 175.700 175.519 0.181 RESID 486 (D): CA 54.000 54.000 54.236 -0.236 RESID 486 (D): CB 40.800 40.800 41.762 -0.962 RESID 486 (D): H 8.250 8.250 8.682 -0.432 RESID 487 (S): N 115.400 115.400 114.097 1.303 RESID 487 (S): HA 4.310 4.310 4.039 0.271 RESID 487 (S): C 172.800 172.800 173.713 -0.913 RESID 487 (S): CA 57.700 57.700 59.469 -1.769 RESID 487 (S): CB 63.600 63.600 61.914 1.686 RESID 487 (S): H 8.090 8.090 8.413 -0.323 RESID 488 (K): N 122.300 122.300 119.915 2.385 RESID 488 (K): HA 4.050 4.050 4.229 -0.179 RESID 488 (K): C 174.500 174.500 175.336 -0.836 RESID 488 (K): CA 54.000 54.000 55.562 -1.562 RESID 488 (K): CB 32.400 32.400 32.370 0.031 RESID 488 (K): H 8.090 8.090 7.983 0.107 RESID 489 (P): HA 4.280 4.280 4.530 -0.250 RESID 489 (P): C 175.000 175.000 175.532 -0.532 RESID 489 (P): CA 63.200 63.200 63.184 0.017 RESID 489 (P): CB 31.100 31.100 32.243 -1.143 N HA C CA CB H RESID 396 (H): 3.696 -0.173 0.925 -2.071 0.569 0.383 RESID 397 (M): 0.149 -0.167 0.726 0.468 -1.881 0.728 RESID 398 (Q): 3.180 0.085 -0.364 -1.001 0.462 0.181 RESID 399 (K): 3.787 -0.309 -1.590 -0.713 -0.413 -0.394 RESID 400 (E): 2.054 0.163 -0.745 -0.624 0.911 0.207 RESID 401 (G): 1.553 ----- -2.335 -0.449 ----- 1.006 RESID 402 (P): ----- -0.051 -2.244 -0.714 0.090 ----- RESID 403 (E): 2.292 -0.175 0.492 1.105 -0.539 0.624 RESID 404 (G): 3.513 ----- -0.050 -0.633 ----- 0.079 RESID 405 (A): -0.972 0.063 -0.785 -1.126 1.645 0.568 RESID 406 (N): -2.537 0.192 -1.969 0.795 1.636 -0.392 RESID 407 (L): 2.214 0.936 -1.130 -2.919 3.180 1.271 RESID 408 (F): -2.919 0.598 -1.104 -0.449 4.350 0.608 RESID 409 (I): -0.833 0.950 -1.220 -2.843 2.621 0.855 RESID 410 (Y): 0.911 0.144 -0.896 -1.453 1.835 0.753 RESID 411 (H): -9.667 -0.021 -1.628 0.308 -1.927 0.236 RESID 412 (L): -9.674 -0.258 -0.322 -1.450 -0.693 0.077 RESID 413 (P): ----- -0.349 -0.117 -0.125 -0.541 ----- RESID 414 (Q): 9.008 -0.273 -0.682 -0.381 0.116 0.443 RESID 415 (E): -3.750 -0.244 1.882 2.897 -2.426 0.818 RESID 416 (F): 4.408 -0.485 1.379 0.077 -4.359 -0.007 RESID 417 (G): 4.685 ----- 1.476 -3.257 ----- 0.109 RESID 418 (D): 5.605 -0.806 0.378 2.732 -1.375 0.541 RESID 419 (Q): -3.228 -0.340 1.916 -0.231 -1.263 0.202 RESID 420 (D): 1.202 -0.747 0.253 2.856 -0.701 -1.221 RESID 421 (I): -3.813 0.022 0.053 0.434 -0.780 -0.283 RESID 422 (L): 4.891 -0.444 0.955 2.506 -0.324 -0.092 RESID 423 (Q): -0.484 -0.618 1.968 2.574 -2.102 0.038 RESID 424 (M): -2.334 -0.584 0.431 1.898 -0.425 -0.357 RESID 425 (F): -5.772 -0.205 0.752 1.964 -1.509 -0.167 RESID 426 (M): 8.170 0.301 -1.989 -0.382 1.490 0.190 RESID 427 (P): ----- -0.240 -0.025 1.019 -0.140 ----- RESID 428 (F): -7.693 -0.365 -1.251 -1.423 -2.450 -0.716 RESID 429 (G): 2.745 ----- -2.389 0.121 ----- 0.240 RESID 430 (N): 1.097 0.361 -1.457 -1.730 -1.963 1.464 RESID 431 (V): 8.834 -0.602 -1.143 -1.663 -0.925 -0.204 RESID 432 (I): 12.393 0.252 0.447 -1.522 0.606 0.674 RESID 433 (S): -0.795 -0.279 -1.102 -0.536 -1.300 -0.849 RESID 434 (A): 1.425 -0.291 -1.749 -0.464 -0.813 0.001 RESID 435 (K): -0.012 -0.221 -3.504 -2.429 0.476 0.228 RESID 436 (V): 5.041 0.554 1.587 -0.350 3.130 0.151 RESID 437 (F): 11.375 -0.253 -2.997 1.345 -2.307 0.905 RESID 438 (I): -1.825 0.475 -0.346 -2.993 3.026 -0.139 RESID 439 (D): 6.894 0.275 0.220 -1.985 2.300 0.633 RESID 440 (K): 13.727 0.186 0.839 -0.901 1.263 0.153 RESID 441 (Q): 3.835 -0.201 0.559 1.577 -1.246 0.634 RESID 442 (T): -9.618 0.028 0.710 -2.611 1.597 0.129 RESID 443 (N): -0.426 -0.088 -0.880 0.413 0.564 0.335 RESID 444 (L): 0.843 0.103 0.195 -0.486 0.670 0.415 RESID 445 (S): 3.214 0.315 1.738 -0.759 -0.069 0.781 RESID 446 (K): 2.323 0.456 0.005 -1.956 -0.694 1.326 RESID 447 (C): -3.642 ----- -0.629 2.477 -5.634 2.617 RESID 448 (F): -0.640 1.313 -0.951 -3.901 4.348 -0.704 RESID 449 (G): 1.379 ----- -1.997 1.280 ----- 1.098 RESID 450 (F): 6.125 0.320 -0.179 0.129 3.511 0.571 RESID 451 (V): 5.917 -0.323 -3.745 -1.176 0.100 -0.059 RESID 452 (S): -2.263 0.644 -0.907 -1.917 3.523 0.222 RESID 453 (Y): -2.272 0.869 -3.154 -2.693 3.751 0.527 RESID 454 (D): -9.988 0.056 0.498 -2.935 -1.282 -0.602 RESID 455 (N): 0.222 -0.060 -0.214 -0.656 0.341 -0.585 RESID 456 (P): ----- -0.433 -0.022 -0.445 -0.030 ----- RESID 457 (V): 5.067 -0.641 2.754 3.614 -1.795 0.216 RESID 458 (S): 1.589 -0.613 -1.828 0.735 -1.794 0.220 RESID 459 (A): -4.945 -0.256 0.364 0.326 -0.668 -1.384 RESID 460 (Q): -2.440 -0.192 1.695 0.434 -1.123 -0.913 RESID 461 (A): 5.317 -0.355 2.539 2.405 -1.423 0.535 RESID 462 (A): 1.472 -1.119 0.811 1.599 -1.774 0.508 RESID 463 (I): -1.949 -0.533 0.681 2.938 0.179 -0.388 RESID 464 (Q): -0.733 -0.300 2.210 1.342 -0.439 -0.361 RESID 465 (A): -3.048 0.031 2.543 0.894 1.180 0.122 RESID 466 (M): -5.588 0.025 1.980 -1.840 -3.647 0.553 RESID 467 (N): 0.109 0.036 -0.651 1.421 -0.373 0.663 RESID 468 (G): 4.887 ----- -0.956 -0.332 ----- 0.370 RESID 469 (F): 1.325 -0.542 0.191 3.592 0.300 0.150 RESID 470 (Q): 2.278 0.363 -0.690 -1.342 -0.265 -0.449 RESID 471 (I): 3.654 -0.052 -0.268 -1.913 -1.760 0.061 RESID 472 (G): 9.517 ----- 1.390 1.089 ----- 1.258 RESID 473 (M): 6.840 0.366 1.540 -2.094 1.035 0.655 RESID 474 (K): 5.418 -0.029 0.020 -0.269 0.374 0.552 RESID 475 (R): 0.293 -0.065 1.450 -0.108 -1.421 -0.101 RESID 476 (L): 2.077 -0.076 1.131 1.189 -0.222 0.639 RESID 477 (K): 2.500 0.686 -0.402 -0.886 0.909 -0.017 RESID 478 (V): 3.836 0.773 -0.186 -0.854 -1.264 0.411 RESID 479 (Q): 2.510 0.345 -0.415 -3.057 3.225 0.723 RESID 480 (L): 6.771 -0.059 1.688 -0.009 -2.040 1.065 RESID 481 (K): 5.016 -0.250 -1.578 -0.666 0.796 -0.074 RESID 482 (R): 9.347 0.527 -0.275 -1.989 3.511 0.795 RESID 483 (S): 0.028 -0.163 0.126 -0.425 0.377 0.316 RESID 484 (K): 4.244 0.062 0.385 -0.831 1.495 0.756 RESID 485 (N): 2.581 -0.090 -1.220 -0.521 -1.385 0.134 RESID 486 (D): 0.466 -0.394 0.181 -0.236 -0.962 -0.432 RESID 487 (S): 1.303 0.271 -0.913 -1.769 1.686 -0.323 RESID 488 (K): 2.385 -0.179 -0.836 -1.562 0.031 0.107 RESID 489 (P): ----- -0.250 -0.532 0.017 -1.143 ----- DATA CS_STAT_INFO N RMS: 4.923 ppm Count: 90 Average Difference: -1.508 +/- 4.713 ppm DATA CS_STAT_INFO HA RMS: 0.422 ppm Count: 101 Average Difference: 0.015 +/- 0.424 ppm DATA CS_STAT_INFO C RMS: 1.378 ppm Count: 95 Average Difference: 0.164 +/- 1.376 ppm DATA CS_STAT_INFO CA RMS: 1.673 ppm Count: 95 Average Difference: 0.285 +/- 1.657 ppm DATA CS_STAT_INFO CB RMS: 1.874 ppm Count: 88 Average Difference: 0.008 +/- 1.884 ppm DATA CS_STAT_INFO HN RMS: 0.655 ppm Count: 90 Average Difference: -0.245 +/- 0.611 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 395 (S): N 115.500 115.500 113.675 1.825 RESID 395 (S): HA 4.300 4.300 4.835 -0.535 RESID 395 (S): C 173.900 173.900 174.199 -0.299 RESID 395 (S): CA 57.900 57.900 57.689 0.211 RESID 395 (S): CB 63.400 63.400 64.813 -1.413 RESID 395 (S): H 8.200 8.200 8.761 -0.561 RESID 396 (H): N 123.500 123.500 122.748 0.752 RESID 396 (H): HA 4.560 4.560 4.653 -0.093 RESID 396 (H): C 174.100 174.100 173.978 0.122 RESID 396 (H): CA 53.700 53.700 56.437 -2.737 RESID 396 (H): CB 32.200 32.200 30.357 1.843 RESID 396 (H): H 8.120 8.120 8.725 -0.605 RESID 397 (M): N 121.200 121.200 114.760 6.440 RESID 397 (M): HA 4.320 4.320 4.640 -0.320 RESID 397 (M): C 175.400 175.400 173.985 1.415 RESID 397 (M): CA 55.000 55.000 54.839 0.161 RESID 397 (M): CB 32.500 32.500 35.290 -2.790 RESID 397 (M): H 8.300 8.300 7.333 0.967 RESID 398 (Q): N 122.100 122.100 119.101 2.999 RESID 398 (Q): HA 4.190 4.190 4.792 -0.602 RESID 398 (Q): C 174.800 174.800 174.344 0.456 RESID 398 (Q): CA 55.200 55.200 55.324 -0.124 RESID 398 (Q): CB 28.900 28.900 31.466 -2.566 RESID 398 (Q): H 8.540 8.540 8.359 0.181 RESID 399 (K): N 123.000 123.000 120.442 2.558 RESID 399 (K): HA 4.220 4.220 4.638 -0.418 RESID 399 (K): C 174.800 174.800 175.677 -0.877 RESID 399 (K): CA 55.600 55.600 55.265 0.335 RESID 399 (K): CB 33.000 33.000 35.058 -2.058 RESID 399 (K): H 8.180 8.180 8.402 -0.222 RESID 400 (E): N 122.000 122.000 118.223 3.777 RESID 400 (E): HA 4.430 4.430 4.053 0.377 RESID 400 (E): C 176.400 176.400 175.927 0.473 RESID 400 (E): CA 55.400 55.400 57.004 -1.604 RESID 400 (E): CB 31.400 31.400 29.462 1.938 RESID 400 (E): H 8.350 8.350 8.325 0.025 RESID 401 (G): N 109.500 109.500 108.115 1.385 RESID 401 (G): C 171.500 171.500 174.188 -2.688 RESID 401 (G): CA 43.700 43.700 42.893 0.807 RESID 401 (G): H 9.050 9.050 8.721 0.329 RESID 402 (P): HA 4.420 4.420 4.461 -0.041 RESID 402 (P): C 173.900 173.900 176.726 -2.826 RESID 402 (P): CA 61.900 61.900 64.301 -2.401 RESID 402 (P): CB 32.200 32.200 32.392 -0.192 RESID 403 (E): N 119.600 119.600 116.923 2.677 RESID 403 (E): HA 3.960 3.960 4.384 -0.424 RESID 403 (E): C 177.300 177.300 175.841 1.459 RESID 403 (E): CA 58.100 58.100 57.251 0.849 RESID 403 (E): CB 29.000 29.000 30.451 -1.451 RESID 403 (E): H 8.420 8.420 8.132 0.288 RESID 404 (G): N 112.800 112.800 107.167 5.633 RESID 404 (G): C 173.300 173.300 173.780 -0.480 RESID 404 (G): CA 44.900 44.900 46.033 -1.133 RESID 404 (G): H 8.500 8.500 8.268 0.232 RESID 405 (A): N 120.000 120.000 124.932 -4.932 RESID 405 (A): HA 4.550 4.550 4.245 0.305 RESID 405 (A): C 174.100 174.100 175.640 -1.540 RESID 405 (A): CA 50.500 50.500 52.005 -1.505 RESID 405 (A): CB 20.800 20.800 17.043 3.757 RESID 405 (A): H 8.360 8.360 8.324 0.036 RESID 406 (N): N 115.500 115.500 118.047 -2.547 RESID 406 (N): HA 5.190 5.190 5.268 -0.078 RESID 406 (N): C 172.900 172.900 174.602 -1.702 RESID 406 (N): CA 52.600 52.600 52.338 0.262 RESID 406 (N): CB 40.900 40.900 39.588 1.312 RESID 406 (N): H 7.690 7.690 8.147 -0.457 RESID 407 (L): N 123.400 123.400 122.216 1.184 RESID 407 (L): HA 4.960 4.960 4.345 0.615 RESID 407 (L): C 174.900 174.900 176.304 -1.404 RESID 407 (L): CA 53.100 53.100 55.534 -2.434 RESID 407 (L): CB 45.400 45.400 42.776 2.624 RESID 407 (L): H 9.290 9.290 7.382 1.908 RESID 408 (F): N 118.700 118.700 112.513 6.187 RESID 408 (F): HA 5.300 5.300 4.499 0.801 RESID 408 (F): C 174.200 174.200 174.617 -0.417 RESID 408 (F): CA 56.300 56.300 59.224 -2.924 RESID 408 (F): CB 42.700 42.700 36.949 5.751 RESID 408 (F): H 9.150 9.150 7.554 1.596 RESID 409 (I): N 120.800 120.800 121.755 -0.955 RESID 409 (I): HA 4.970 4.970 4.585 0.385 RESID 409 (I): C 173.900 173.900 174.562 -0.662 RESID 409 (I): CA 59.000 59.000 61.096 -2.096 RESID 409 (I): CB 40.400 40.400 41.089 -0.689 RESID 409 (I): H 8.380 8.380 8.721 -0.341 RESID 410 (Y): N 123.200 123.200 122.995 0.205 RESID 410 (Y): HA 4.940 4.940 4.759 0.181 RESID 410 (Y): C 174.300 174.300 174.232 0.068 RESID 410 (Y): CA 56.200 56.200 56.716 -0.516 RESID 410 (Y): CB 40.800 40.800 39.704 1.096 RESID 410 (Y): H 9.440 9.440 8.581 0.859 RESID 411 (H): N 112.100 112.100 119.335 -7.235 RESID 411 (H): HA 4.450 4.450 4.563 -0.113 RESID 411 (H): C 173.300 173.300 174.882 -1.582 RESID 411 (H): CA 55.900 55.900 56.373 -0.473 RESID 411 (H): CB 26.200 26.200 29.618 -3.418 RESID 411 (H): H 8.580 8.580 8.132 0.448 RESID 412 (L): N 115.100 115.100 118.214 -3.114 RESID 412 (L): HA 3.960 3.960 4.441 -0.481 RESID 412 (L): C 175.100 175.100 175.018 0.082 RESID 412 (L): CA 52.400 52.400 52.863 -0.463 RESID 412 (L): CB 42.000 42.000 41.104 0.896 RESID 412 (L): H 7.560 7.560 7.550 0.010 RESID 413 (P): HA 4.270 4.270 4.149 0.121 RESID 413 (P): C 177.600 177.600 177.401 0.199 RESID 413 (P): CA 62.300 62.300 63.150 -0.850 RESID 413 (P): CB 32.200 32.200 31.944 0.256 RESID 414 (Q): N 125.500 125.500 118.544 6.956 RESID 414 (Q): HA 4.080 4.080 4.199 -0.119 RESID 414 (Q): C 175.400 175.400 176.135 -0.735 RESID 414 (Q): CA 57.000 57.000 57.837 -0.837 RESID 414 (Q): CB 28.500 28.500 28.476 0.024 RESID 414 (Q): H 9.170 9.170 8.761 0.409 RESID 415 (E): N 115.300 115.300 117.072 -1.772 RESID 415 (E): HA 4.260 4.260 4.457 -0.197 RESID 415 (E): C 176.700 176.700 176.117 0.583 RESID 415 (E): CA 58.700 58.700 56.303 2.397 RESID 415 (E): CB 28.300 28.300 30.344 -2.044 RESID 415 (E): H 9.390 9.390 8.232 1.158 RESID 416 (F): N 121.700 121.700 119.881 1.819 RESID 416 (F): HA 4.610 4.610 4.871 -0.261 RESID 416 (F): C 176.400 176.400 176.991 -0.591 RESID 416 (F): CA 57.400 57.400 57.273 0.127 RESID 416 (F): CB 38.700 38.700 40.375 -1.675 RESID 416 (F): H 7.610 7.610 7.599 0.011 RESID 417 (G): N 113.000 113.000 107.799 5.201 RESID 417 (G): C 174.300 174.300 173.845 0.455 RESID 417 (G): CA 42.900 42.900 47.080 -4.179 RESID 417 (G): H 9.740 9.740 8.006 1.734 RESID 418 (D): N 121.500 121.500 120.267 1.233 RESID 418 (D): HA 3.940 3.940 4.663 -0.723 RESID 418 (D): C 177.900 177.900 175.752 2.148 RESID 418 (D): CA 57.600 57.600 53.848 3.752 RESID 418 (D): CB 39.700 39.700 42.256 -2.556 RESID 418 (D): H 8.680 8.680 8.690 -0.010 RESID 419 (Q): N 116.400 116.400 116.888 -0.488 RESID 419 (Q): HA 3.910 3.910 4.491 -0.581 RESID 419 (Q): C 177.600 177.600 175.583 2.017 RESID 419 (Q): CA 58.000 58.000 56.379 1.621 RESID 419 (Q): CB 27.400 27.400 29.340 -1.940 RESID 419 (Q): H 8.780 8.780 8.004 0.776 RESID 420 (D): N 117.500 117.500 119.233 -1.733 RESID 420 (D): HA 4.010 4.010 4.675 -0.665 RESID 420 (D): C 178.000 178.000 177.365 0.635 RESID 420 (D): CA 56.700 56.700 53.828 2.872 RESID 420 (D): CB 39.800 39.800 42.023 -2.224 RESID 420 (D): H 7.210 7.210 8.020 -0.810 RESID 421 (I): N 117.000 117.000 123.039 -6.039 RESID 421 (I): HA 4.080 4.080 3.934 0.146 RESID 421 (I): C 176.500 176.500 175.568 0.932 RESID 421 (I): CA 64.000 64.000 64.349 -0.349 RESID 421 (I): CB 37.300 37.300 38.111 -0.811 RESID 421 (I): H 7.610 7.610 7.673 -0.063 RESID 422 (L): N 123.200 123.200 117.822 5.378 RESID 422 (L): HA 3.760 3.760 4.201 -0.441 RESID 422 (L): C 177.800 177.800 176.639 1.161 RESID 422 (L): CA 58.600 58.600 56.062 2.538 RESID 422 (L): CB 41.200 41.200 41.704 -0.504 RESID 422 (L): H 7.870 7.870 8.223 -0.353 RESID 423 (Q): N 115.600 115.600 117.537 -1.937 RESID 423 (Q): HA 3.880 3.880 4.381 -0.501 RESID 423 (Q): C 177.800 177.800 175.592 2.208 RESID 423 (Q): CA 58.600 58.600 55.596 3.004 RESID 423 (Q): CB 27.900 27.900 30.169 -2.269 RESID 423 (Q): H 7.860 7.860 7.916 -0.056 RESID 424 (M): N 115.500 115.500 118.016 -2.516 RESID 424 (M): HA 3.910 3.910 4.558 -0.648 RESID 424 (M): C 175.500 175.500 175.244 0.256 RESID 424 (M): CA 57.800 57.800 55.983 1.817 RESID 424 (M): CB 34.300 34.300 34.309 -0.009 RESID 424 (M): H 7.560 7.560 7.948 -0.388 RESID 425 (F): N 112.300 112.300 118.744 -6.444 RESID 425 (F): HA 4.700 4.700 5.011 -0.311 RESID 425 (F): C 177.300 177.300 177.297 0.003 RESID 425 (F): CA 59.900 59.900 59.445 0.455 RESID 425 (F): CB 38.500 38.500 40.009 -1.509 RESID 425 (F): H 7.680 7.680 8.017 -0.337 RESID 426 (M): N 127.400 127.400 117.925 9.475 RESID 426 (M): HA 4.630 4.630 4.274 0.356 RESID 426 (M): C 173.800 173.800 175.505 -1.705 RESID 426 (M): CA 59.100 59.100 60.263 -1.163 RESID 426 (M): CB 31.800 31.800 30.290 1.510 RESID 426 (M): H 8.540 8.540 8.555 -0.015 RESID 427 (P): HA 4.010 4.010 4.182 -0.172 RESID 427 (P): C 176.800 176.800 176.713 0.087 RESID 427 (P): CA 65.200 65.200 64.617 0.583 RESID 427 (P): CB 30.600 30.600 30.686 -0.086 RESID 428 (F): N 110.000 110.000 116.973 -6.973 RESID 428 (F): HA 4.270 4.270 4.494 -0.224 RESID 428 (F): C 174.600 174.600 174.949 -0.349 RESID 428 (F): CA 57.700 57.700 59.048 -1.348 RESID 428 (F): CB 38.000 38.000 39.759 -1.759 RESID 428 (F): H 6.560 6.560 7.426 -0.866 RESID 429 (G): N 105.500 105.500 101.738 3.762 RESID 429 (G): C 170.100 170.100 172.772 -2.672 RESID 429 (G): CA 44.400 44.400 43.904 0.496 RESID 429 (G): H 7.650 7.650 6.963 0.687 RESID 430 (N): N 117.400 117.400 116.879 0.521 RESID 430 (N): HA 4.630 4.630 4.345 0.285 RESID 430 (N): C 173.200 173.200 172.754 0.446 RESID 430 (N): CA 52.600 52.600 55.123 -2.523 RESID 430 (N): CB 37.200 37.200 39.186 -1.986 RESID 430 (N): H 9.020 9.020 8.477 0.543 RESID 431 (V): N 128.000 128.000 115.080 12.920 RESID 431 (V): HA 3.750 3.750 4.631 -0.881 RESID 431 (V): C 176.400 176.400 174.990 1.410 RESID 431 (V): CA 61.800 61.800 61.306 0.494 RESID 431 (V): CB 31.900 31.900 34.193 -2.293 RESID 431 (V): H 8.480 8.480 8.285 0.195 RESID 432 (I): N 128.000 128.000 117.065 10.935 RESID 432 (I): HA 3.920 3.920 4.502 -0.582 RESID 432 (I): C 176.100 176.100 174.619 1.481 RESID 432 (I): CA 62.500 62.500 60.648 1.852 RESID 432 (I): CB 37.400 37.400 39.289 -1.889 RESID 432 (I): H 8.840 8.840 8.241 0.599 RESID 433 (S): N 113.600 113.600 114.986 -1.386 RESID 433 (S): HA 4.440 4.440 4.451 -0.011 RESID 433 (S): C 171.000 171.000 173.400 -2.400 RESID 433 (S): CA 57.300 57.300 58.692 -1.392 RESID 433 (S): CB 65.200 65.200 64.089 1.111 RESID 433 (S): H 7.280 7.280 7.541 -0.261 RESID 434 (A): N 125.700 125.700 123.420 2.280 RESID 434 (A): HA 4.910 4.910 3.860 1.050 RESID 434 (A): C 174.600 174.600 175.943 -1.343 RESID 434 (A): CA 51.000 51.000 52.637 -1.637 RESID 434 (A): CB 21.200 21.200 16.928 4.272 RESID 434 (A): H 8.270 8.270 8.097 0.173 RESID 435 (K): N 120.900 120.900 116.344 4.556 RESID 435 (K): HA 4.470 4.470 3.518 0.952 RESID 435 (K): C 173.800 173.800 175.202 -1.402 RESID 435 (K): CA 53.700 53.700 55.757 -2.057 RESID 435 (K): CB 36.400 36.400 32.578 3.821 RESID 435 (K): H 8.490 8.490 6.530 1.960 RESID 436 (V): N 122.200 122.200 119.192 3.008 RESID 436 (V): HA 3.920 3.920 4.223 -0.303 RESID 436 (V): C 175.100 175.100 175.561 -0.461 RESID 436 (V): CA 63.600 63.600 61.925 1.675 RESID 436 (V): CB 33.500 33.500 32.185 1.315 RESID 436 (V): H 8.390 8.390 7.807 0.583 RESID 437 (F): N 125.900 125.900 119.244 6.656 RESID 437 (F): HA 4.400 4.400 4.404 -0.004 RESID 437 (F): C 173.600 173.600 176.561 -2.961 RESID 437 (F): CA 57.700 57.700 57.822 -0.122 RESID 437 (F): CB 39.000 39.000 37.531 1.469 RESID 437 (F): H 8.250 8.250 7.781 0.469 RESID 438 (I): N 121.900 121.900 119.665 2.235 RESID 438 (I): HA 4.460 4.460 4.133 0.327 RESID 438 (I): C 175.700 175.700 176.571 -0.871 RESID 438 (I): CA 58.300 58.300 61.950 -3.650 RESID 438 (I): CB 39.700 39.700 38.136 1.565 RESID 438 (I): H 8.520 8.520 7.524 0.996 RESID 439 (D): N 126.500 126.500 119.640 6.860 RESID 439 (D): HA 4.580 4.580 4.312 0.268 RESID 439 (D): C 176.300 176.300 175.926 0.374 RESID 439 (D): CA 53.600 53.600 55.648 -2.048 RESID 439 (D): CB 42.300 42.300 39.726 2.574 RESID 439 (D): H 8.730 8.730 7.945 0.785 RESID 440 (K): N 127.300 127.300 114.684 12.616 RESID 440 (K): HA 4.070 4.070 3.926 0.144 RESID 440 (K): C 176.900 176.900 176.430 0.470 RESID 440 (K): CA 57.800 57.800 59.268 -1.468 RESID 440 (K): CB 32.100 32.100 31.208 0.892 RESID 440 (K): H 8.930 8.930 8.858 0.072 RESID 441 (Q): N 117.400 117.400 115.111 2.289 RESID 441 (Q): HA 4.230 4.230 4.517 -0.287 RESID 441 (Q): C 177.200 177.200 176.218 0.982 RESID 441 (Q): CA 57.600 57.600 55.836 1.764 RESID 441 (Q): CB 28.800 28.800 31.039 -2.239 RESID 441 (Q): H 8.650 8.650 8.240 0.410 RESID 442 (T): N 107.300 107.300 115.826 -8.526 RESID 442 (T): HA 4.290 4.290 4.246 0.044 RESID 442 (T): C 175.100 175.100 174.384 0.716 RESID 442 (T): CA 61.200 61.200 63.906 -2.706 RESID 442 (T): CB 70.300 70.300 68.817 1.483 RESID 442 (T): H 7.830 7.830 7.848 -0.018 RESID 443 (N): N 117.300 117.300 115.688 1.612 RESID 443 (N): HA 4.300 4.300 4.334 -0.034 RESID 443 (N): C 173.400 173.400 174.212 -0.812 RESID 443 (N): CA 54.300 54.300 54.143 0.157 RESID 443 (N): CB 37.600 37.600 36.482 1.118 RESID 443 (N): H 8.470 8.470 8.027 0.443 RESID 444 (L): N 118.000 118.000 119.553 -1.553 RESID 444 (L): HA 4.560 4.560 4.487 0.073 RESID 444 (L): C 176.700 176.700 177.996 -1.296 RESID 444 (L): CA 53.300 53.300 54.993 -1.693 RESID 444 (L): CB 43.500 43.500 43.102 0.398 RESID 444 (L): H 7.660 7.660 7.390 0.270 RESID 445 (S): N 115.500 115.500 113.829 1.671 RESID 445 (S): HA 4.460 4.460 4.134 0.326 RESID 445 (S): C 176.500 176.500 174.040 2.460 RESID 445 (S): CA 57.900 57.900 59.738 -1.838 RESID 445 (S): CB 63.500 63.500 63.212 0.288 RESID 445 (S): H 8.840 8.840 8.527 0.313 RESID 446 (K): N 125.200 125.200 118.664 6.536 RESID 446 (K): HA 4.500 4.500 4.236 0.264 RESID 446 (K): C 176.100 176.100 176.779 -0.679 RESID 446 (K): CA 56.300 56.300 56.523 -0.223 RESID 446 (K): CB 32.200 32.200 33.412 -1.212 RESID 446 (K): H 9.230 9.230 8.314 0.916 RESID 447 (C): N 113.000 113.000 120.299 -7.299 RESID 447 (C): C 172.500 172.500 174.423 -1.923 RESID 447 (C): CA 60.400 60.400 60.872 -0.472 RESID 447 (C): CB 24.900 24.900 26.358 -1.458 RESID 447 (C): H 10.020 10.020 7.629 2.391 RESID 448 (F): N 115.200 115.200 120.361 -5.161 RESID 448 (F): HA 5.340 5.340 4.098 1.242 RESID 448 (F): C 172.400 172.400 175.140 -2.740 RESID 448 (F): CA 54.700 54.700 58.645 -3.945 RESID 448 (F): CB 42.000 42.000 38.239 3.761 RESID 448 (F): H 7.810 7.810 7.943 -0.133 RESID 449 (G): N 107.700 107.700 106.007 1.693 RESID 449 (G): C 170.100 170.100 173.050 -2.950 RESID 449 (G): CA 45.200 45.200 44.648 0.552 RESID 449 (G): H 9.310 9.310 8.569 0.741 RESID 450 (F): N 119.900 119.900 114.912 4.988 RESID 450 (F): HA 5.430 5.430 4.743 0.687 RESID 450 (F): C 172.800 172.800 173.081 -0.281 RESID 450 (F): CA 55.000 55.000 56.948 -1.948 RESID 450 (F): CB 43.600 43.600 40.322 3.278 RESID 450 (F): H 8.760 8.760 8.482 0.278 RESID 451 (V): N 123.800 123.800 118.279 5.521 RESID 451 (V): HA 4.290 4.290 3.986 0.304 RESID 451 (V): C 172.400 172.400 174.635 -2.235 RESID 451 (V): CA 59.800 59.800 60.971 -1.171 RESID 451 (V): CB 36.100 36.100 35.815 0.285 RESID 451 (V): H 7.930 7.930 8.146 -0.216 RESID 452 (S): N 119.600 119.600 120.432 -0.832 RESID 452 (S): HA 5.120 5.120 5.080 0.040 RESID 452 (S): C 173.200 173.200 174.091 -0.891 RESID 452 (S): CA 55.700 55.700 56.792 -1.092 RESID 452 (S): CB 66.100 66.100 62.461 3.639 RESID 452 (S): H 8.540 8.540 8.480 0.060 RESID 453 (Y): N 121.400 121.400 123.823 -2.423 RESID 453 (Y): HA 5.380 5.380 4.663 0.717 RESID 453 (Y): C 173.600 173.600 177.274 -3.674 RESID 453 (Y): CA 56.500 56.500 57.491 -0.991 RESID 453 (Y): CB 42.200 42.200 38.597 3.603 RESID 453 (Y): H 8.380 8.380 7.669 0.711 RESID 454 (D): N 113.300 113.300 121.271 -7.971 RESID 454 (D): HA 4.490 4.490 4.516 -0.026 RESID 454 (D): C 176.100 176.100 175.445 0.655 RESID 454 (D): CA 52.800 52.800 55.592 -2.792 RESID 454 (D): CB 40.400 40.400 41.593 -1.193 RESID 454 (D): H 7.860 7.860 8.825 -0.965 RESID 455 (N): N 113.800 113.800 113.918 -0.118 RESID 455 (N): HA 5.050 5.050 5.134 -0.084 RESID 455 (N): C 173.100 173.100 173.442 -0.342 RESID 455 (N): CA 50.700 50.700 51.413 -0.713 RESID 455 (N): CB 41.100 41.100 40.889 0.211 RESID 455 (N): H 7.200 7.200 7.848 -0.648 RESID 456 (P): HA 4.170 4.170 4.662 -0.492 RESID 456 (P): C 177.300 177.300 177.853 -0.553 RESID 456 (P): CA 64.200 64.200 64.795 -0.595 RESID 456 (P): CB 32.300 32.300 32.269 0.031 RESID 457 (V): N 120.900 120.900 117.337 3.563 RESID 457 (V): HA 3.620 3.620 4.080 -0.460 RESID 457 (V): C 179.000 179.000 176.926 2.074 RESID 457 (V): CA 65.900 65.900 63.933 1.967 RESID 457 (V): CB 30.800 30.800 31.741 -0.941 RESID 457 (V): H 8.120 8.120 7.963 0.157 RESID 458 (S): N 117.800 117.800 114.762 3.038 RESID 458 (S): HA 3.940 3.940 4.447 -0.507 RESID 458 (S): C 173.600 173.600 174.936 -1.336 RESID 458 (S): CA 61.100 61.100 60.645 0.455 RESID 458 (S): CB 62.400 62.400 63.630 -1.230 RESID 458 (S): H 7.830 7.830 7.523 0.307 RESID 459 (A): N 120.000 120.000 124.455 -4.455 RESID 459 (A): HA 3.750 3.750 4.459 -0.709 RESID 459 (A): C 178.100 178.100 177.876 0.224 RESID 459 (A): CA 54.500 54.500 54.319 0.181 RESID 459 (A): CB 17.900 17.900 18.884 -0.984 RESID 459 (A): H 6.370 6.370 8.350 -1.980 RESID 460 (Q): N 116.100 116.100 119.658 -3.558 RESID 460 (Q): HA 3.830 3.830 4.093 -0.263 RESID 460 (Q): C 178.000 178.000 176.669 1.331 RESID 460 (Q): CA 58.500 58.500 58.417 0.083 RESID 460 (Q): CB 27.400 27.400 28.540 -1.140 RESID 460 (Q): H 7.710 7.710 8.335 -0.625 RESID 461 (A): N 122.800 122.800 118.318 4.482 RESID 461 (A): HA 3.960 3.960 4.456 -0.496 RESID 461 (A): C 179.500 179.500 177.236 2.264 RESID 461 (A): CA 54.500 54.500 52.353 2.147 RESID 461 (A): CB 17.500 17.500 18.887 -1.387 RESID 461 (A): H 7.880 7.880 7.976 -0.096 RESID 462 (A): N 121.400 121.400 120.293 1.107 RESID 462 (A): HA 2.400 2.400 4.084 -1.684 RESID 462 (A): C 179.400 179.400 178.331 1.069 RESID 462 (A): CA 54.100 54.100 52.700 1.400 RESID 462 (A): CB 18.700 18.700 20.365 -1.665 RESID 462 (A): H 7.860 7.860 7.797 0.063 RESID 463 (I): N 118.600 118.600 118.579 0.021 RESID 463 (I): HA 3.240 3.240 3.858 -0.618 RESID 463 (I): C 177.500 177.500 176.599 0.901 RESID 463 (I): CA 66.000 66.000 62.984 3.015 RESID 463 (I): CB 38.300 38.300 38.245 0.055 RESID 463 (I): H 8.090 8.090 8.316 -0.226 RESID 464 (Q): N 117.000 117.000 116.958 0.042 RESID 464 (Q): HA 3.870 3.870 4.389 -0.519 RESID 464 (Q): C 177.700 177.700 175.044 2.656 RESID 464 (Q): CA 58.200 58.200 55.874 2.326 RESID 464 (Q): CB 27.900 27.900 29.656 -1.756 RESID 464 (Q): H 7.780 7.780 8.291 -0.511 RESID 465 (A): N 117.200 117.200 121.459 -4.259 RESID 465 (A): HA 4.230 4.230 4.405 -0.175 RESID 465 (A): C 179.200 179.200 176.296 2.904 RESID 465 (A): CA 53.800 53.800 52.871 0.929 RESID 465 (A): CB 21.100 21.100 20.566 0.534 RESID 465 (A): H 7.540 7.540 7.525 0.015 RESID 466 (M): N 110.800 110.800 116.720 -5.920 RESID 466 (M): HA 4.820 4.820 4.512 0.308 RESID 466 (M): C 177.600 177.600 174.681 2.919 RESID 466 (M): CA 53.300 53.300 55.766 -2.466 RESID 466 (M): CB 31.600 31.600 35.218 -3.618 RESID 466 (M): H 8.230 8.230 7.629 0.601 RESID 467 (N): N 119.100 119.100 119.012 0.088 RESID 467 (N): HA 4.490 4.490 4.654 -0.164 RESID 467 (N): C 176.300 176.300 176.960 -0.660 RESID 467 (N): CA 56.200 56.200 54.534 1.666 RESID 467 (N): CB 38.200 38.200 38.633 -0.432 RESID 467 (N): H 8.560 8.560 7.638 0.922 RESID 468 (G): N 117.900 117.900 113.170 4.730 RESID 468 (G): C 172.800 172.800 173.499 -0.699 RESID 468 (G): CA 45.300 45.300 45.560 -0.260 RESID 468 (G): H 8.930 8.930 8.986 -0.056 RESID 469 (F): N 123.300 123.300 119.264 4.036 RESID 469 (F): HA 4.190 4.190 4.861 -0.671 RESID 469 (F): C 174.400 174.400 173.338 1.062 RESID 469 (F): CA 58.700 58.700 55.475 3.225 RESID 469 (F): CB 40.600 40.600 41.802 -1.202 RESID 469 (F): H 7.950 7.950 7.685 0.265 RESID 470 (Q): N 129.200 129.200 122.972 6.228 RESID 470 (Q): HA 4.590 4.590 4.289 0.301 RESID 470 (Q): C 174.100 174.100 174.230 -0.130 RESID 470 (Q): CA 55.500 55.500 53.936 1.564 RESID 470 (Q): CB 28.800 28.800 29.782 -0.982 RESID 470 (Q): H 8.330 8.330 7.754 0.576 RESID 471 (I): N 126.300 126.300 123.835 2.465 RESID 471 (I): HA 4.170 4.170 4.150 0.020 RESID 471 (I): C 175.400 175.400 174.404 0.996 RESID 471 (I): CA 59.600 59.600 60.284 -0.684 RESID 471 (I): CB 39.100 39.100 38.178 0.922 RESID 471 (I): H 8.440 8.440 8.312 0.128 RESID 472 (G): N 117.500 117.500 109.704 7.796 RESID 472 (G): C 174.700 174.700 174.951 -0.251 RESID 472 (G): CA 46.500 46.500 44.752 1.748 RESID 472 (G): H 8.980 8.980 8.179 0.801 RESID 473 (M): N 124.100 124.100 117.641 6.459 RESID 473 (M): HA 4.380 4.380 4.032 0.348 RESID 473 (M): C 175.700 175.700 175.038 0.662 RESID 473 (M): CA 55.000 55.000 56.352 -1.352 RESID 473 (M): CB 32.900 32.900 31.316 1.584 RESID 473 (M): H 9.070 9.070 8.368 0.702 RESID 474 (K): N 118.700 118.700 116.047 2.653 RESID 474 (K): HA 4.480 4.480 4.615 -0.135 RESID 474 (K): C 174.300 174.300 176.255 -1.955 RESID 474 (K): CA 54.600 54.600 54.653 -0.053 RESID 474 (K): CB 35.100 35.100 34.654 0.446 RESID 474 (K): H 7.770 7.770 7.606 0.164 RESID 475 (R): N 119.600 119.600 117.312 2.288 RESID 475 (R): HA 4.800 4.800 4.553 0.247 RESID 475 (R): C 175.700 175.700 174.968 0.732 RESID 475 (R): CA 54.000 54.000 55.340 -1.340 RESID 475 (R): CB 31.300 31.300 32.506 -1.206 RESID 475 (R): H 8.350 8.350 8.393 -0.043 RESID 476 (L): N 123.500 123.500 120.761 2.739 RESID 476 (L): HA 4.430 4.430 3.941 0.489 RESID 476 (L): C 177.600 177.600 176.084 1.516 RESID 476 (L): CA 55.500 55.500 55.688 -0.188 RESID 476 (L): CB 42.800 42.800 40.449 2.351 RESID 476 (L): H 9.130 9.130 7.547 1.583 RESID 477 (K): N 123.200 123.200 121.752 1.448 RESID 477 (K): HA 5.160 5.160 4.469 0.691 RESID 477 (K): C 174.100 174.100 175.799 -1.699 RESID 477 (K): CA 54.500 54.500 54.933 -0.433 RESID 477 (K): CB 34.900 34.900 32.445 2.455 RESID 477 (K): H 8.090 8.090 8.408 -0.318 RESID 478 (V): N 127.100 127.100 120.221 6.879 RESID 478 (V): HA 4.900 4.900 4.513 0.387 RESID 478 (V): C 173.700 173.700 175.960 -2.260 RESID 478 (V): CA 61.000 61.000 62.776 -1.776 RESID 478 (V): CB 33.700 33.700 32.130 1.570 RESID 478 (V): H 8.820 8.820 7.639 1.181 RESID 479 (Q): N 123.600 123.600 127.083 -3.483 RESID 479 (Q): HA 4.810 4.810 4.587 0.223 RESID 479 (Q): C 173.600 173.600 174.113 -0.513 RESID 479 (Q): CA 53.200 53.200 54.404 -1.204 RESID 479 (Q): CB 33.500 33.500 31.721 1.778 RESID 479 (Q): H 9.130 9.130 8.472 0.658 RESID 480 (L): N 123.200 123.200 122.011 1.189 RESID 480 (L): HA 4.440 4.440 5.097 -0.657 RESID 480 (L): C 177.100 177.100 177.403 -0.303 RESID 480 (L): CA 54.600 54.600 54.986 -0.386 RESID 480 (L): CB 42.400 42.400 43.016 -0.616 RESID 480 (L): H 8.840 8.840 8.407 0.433 RESID 481 (K): N 124.500 124.500 122.559 1.941 RESID 481 (K): HA 4.310 4.310 4.178 0.132 RESID 481 (K): C 175.200 175.200 178.383 -3.183 RESID 481 (K): CA 56.700 56.700 59.252 -2.552 RESID 481 (K): CB 33.100 33.100 31.479 1.621 RESID 481 (K): H 8.400 8.400 9.217 -0.817 RESID 482 (R): N 126.600 126.600 118.216 8.384 RESID 482 (R): HA 4.350 4.350 4.027 0.323 RESID 482 (R): C 175.800 175.800 176.979 -1.179 RESID 482 (R): CA 55.600 55.600 58.801 -3.201 RESID 482 (R): CB 31.100 31.100 28.529 2.571 RESID 482 (R): H 8.770 8.770 8.381 0.389 RESID 483 (S): N 118.100 118.100 114.941 3.159 RESID 483 (S): HA 4.400 4.400 4.550 -0.150 RESID 483 (S): C 174.200 174.200 173.083 1.117 RESID 483 (S): CA 58.000 58.000 58.012 -0.012 RESID 483 (S): CB 63.500 63.500 65.690 -2.190 RESID 483 (S): H 8.610 8.610 8.261 0.349 RESID 484 (K): N 123.000 123.000 120.745 2.255 RESID 484 (K): HA 4.210 4.210 3.945 0.265 RESID 484 (K): C 175.900 175.900 174.137 1.763 RESID 484 (K): CA 56.300 56.300 57.421 -1.121 RESID 484 (K): CB 32.500 32.500 32.899 -0.399 RESID 484 (K): H 8.560 8.560 8.004 0.556 RESID 485 (N): N 119.600 119.600 118.880 0.720 RESID 485 (N): HA 4.600 4.600 4.806 -0.206 RESID 485 (N): C 174.400 174.400 173.200 1.200 RESID 485 (N): CA 52.900 52.900 53.108 -0.208 RESID 485 (N): CB 38.400 38.400 40.273 -1.873 RESID 485 (N): H 8.560 8.560 8.438 0.122 RESID 486 (D): N 121.100 121.100 123.086 -1.986 RESID 486 (D): HA 4.520 4.520 4.700 -0.180 RESID 486 (D): C 175.700 175.700 175.355 0.345 RESID 486 (D): CA 54.000 54.000 53.239 0.761 RESID 486 (D): CB 40.800 40.800 42.187 -1.387 RESID 486 (D): H 8.250 8.250 8.603 -0.353 RESID 487 (S): N 115.400 115.400 115.605 -0.205 RESID 487 (S): HA 4.310 4.310 4.579 -0.269 RESID 487 (S): C 172.800 172.800 173.749 -0.949 RESID 487 (S): CA 57.700 57.700 57.810 -0.110 RESID 487 (S): CB 63.600 63.600 63.904 -0.304 RESID 487 (S): H 8.090 8.090 8.324 -0.234 RESID 488 (K): N 122.300 122.300 122.230 0.070 RESID 488 (K): HA 4.050 4.050 4.652 -0.602 RESID 488 (K): C 174.500 174.500 174.965 -0.465 RESID 488 (K): CA 54.000 54.000 53.423 0.577 RESID 488 (K): CB 32.400 32.400 32.147 0.253 RESID 488 (K): H 8.090 8.090 8.274 -0.184 RESID 489 (P): HA 4.280 4.280 4.321 -0.041 RESID 489 (P): C 175.000 175.000 175.794 -0.794 RESID 489 (P): CA 63.200 63.200 63.096 0.104 RESID 489 (P): CB 31.100 31.100 32.069 -0.969 N HA C CA CB H RESID 396 (H): 0.752 -0.093 0.122 -2.737 1.843 -0.605 RESID 397 (M): 6.440 -0.320 1.415 0.161 -2.790 0.967 RESID 398 (Q): 2.999 -0.602 0.456 -0.124 -2.566 0.181 RESID 399 (K): 2.558 -0.418 -0.877 0.335 -2.058 -0.222 RESID 400 (E): 3.777 0.377 0.473 -1.604 1.938 0.025 RESID 401 (G): 1.385 ----- -2.688 0.807 ----- 0.329 RESID 402 (P): ----- -0.041 -2.826 -2.401 -0.192 ----- RESID 403 (E): 2.677 -0.424 1.459 0.849 -1.451 0.288 RESID 404 (G): 5.633 ----- -0.480 -1.133 ----- 0.232 RESID 405 (A): -4.932 0.305 -1.540 -1.505 3.757 0.036 RESID 406 (N): -2.547 -0.078 -1.702 0.262 1.312 -0.457 RESID 407 (L): 1.184 0.615 -1.404 -2.434 2.624 1.908 RESID 408 (F): 6.187 0.801 -0.417 -2.924 5.751 1.596 RESID 409 (I): -0.955 0.385 -0.662 -2.096 -0.689 -0.341 RESID 410 (Y): 0.205 0.181 0.068 -0.516 1.096 0.859 RESID 411 (H): -7.235 -0.113 -1.582 -0.473 -3.418 0.448 RESID 412 (L): -3.114 -0.481 0.082 -0.463 0.896 0.010 RESID 413 (P): ----- 0.121 0.199 -0.850 0.256 ----- RESID 414 (Q): 6.956 -0.119 -0.735 -0.837 0.024 0.409 RESID 415 (E): -1.772 -0.197 0.583 2.397 -2.044 1.158 RESID 416 (F): 1.819 -0.261 -0.591 0.127 -1.675 0.011 RESID 417 (G): 5.201 ----- 0.455 -4.179 ----- 1.734 RESID 418 (D): 1.233 -0.723 2.148 3.752 -2.556 -0.010 RESID 419 (Q): -0.488 -0.581 2.017 1.621 -1.940 0.776 RESID 420 (D): -1.733 -0.665 0.635 2.872 -2.224 -0.810 RESID 421 (I): -6.039 0.146 0.932 -0.349 -0.811 -0.063 RESID 422 (L): 5.378 -0.441 1.161 2.538 -0.504 -0.353 RESID 423 (Q): -1.937 -0.501 2.208 3.004 -2.269 -0.056 RESID 424 (M): -2.516 -0.648 0.256 1.817 -0.009 -0.388 RESID 425 (F): -6.444 -0.311 0.003 0.455 -1.509 -0.337 RESID 426 (M): 9.475 0.356 -1.705 -1.163 1.510 -0.015 RESID 427 (P): ----- -0.172 0.087 0.583 -0.086 ----- RESID 428 (F): -6.973 -0.224 -0.349 -1.348 -1.759 -0.866 RESID 429 (G): 3.762 ----- -2.672 0.496 ----- 0.687 RESID 430 (N): 0.521 0.285 0.446 -2.523 -1.986 0.543 RESID 431 (V): 12.920 -0.881 1.410 0.494 -2.293 0.195 RESID 432 (I): 10.935 -0.582 1.481 1.852 -1.889 0.599 RESID 433 (S): -1.386 -0.011 -2.400 -1.392 1.111 -0.261 RESID 434 (A): 2.280 1.050 -1.343 -1.637 4.272 0.173 RESID 435 (K): 4.556 0.952 -1.402 -2.057 3.821 1.960 RESID 436 (V): 3.008 -0.303 -0.461 1.675 1.315 0.583 RESID 437 (F): 6.656 -0.004 -2.961 -0.122 1.469 0.469 RESID 438 (I): 2.235 0.327 -0.871 -3.650 1.565 0.996 RESID 439 (D): 6.860 0.268 0.374 -2.048 2.574 0.785 RESID 440 (K): 12.616 0.144 0.470 -1.468 0.892 0.072 RESID 441 (Q): 2.289 -0.287 0.982 1.764 -2.239 0.410 RESID 442 (T): -8.526 0.044 0.716 -2.706 1.483 -0.018 RESID 443 (N): 1.612 -0.034 -0.812 0.157 1.118 0.443 RESID 444 (L): -1.553 0.073 -1.296 -1.693 0.398 0.270 RESID 445 (S): 1.671 0.326 2.460 -1.838 0.288 0.313 RESID 446 (K): 6.536 0.264 -0.679 -0.223 -1.212 0.916 RESID 447 (C): -7.299 ----- -1.923 -0.472 -1.458 2.391 RESID 448 (F): -5.161 1.242 -2.740 -3.945 3.761 -0.133 RESID 449 (G): 1.693 ----- -2.950 0.552 ----- 0.741 RESID 450 (F): 4.988 0.687 -0.281 -1.948 3.278 0.278 RESID 451 (V): 5.521 0.304 -2.235 -1.171 0.285 -0.216 RESID 452 (S): -0.832 0.040 -0.891 -1.092 3.639 0.060 RESID 453 (Y): -2.423 0.717 -3.674 -0.991 3.603 0.711 RESID 454 (D): -7.971 -0.026 0.655 -2.792 -1.193 -0.965 RESID 455 (N): -0.118 -0.084 -0.342 -0.713 0.211 -0.648 RESID 456 (P): ----- -0.492 -0.553 -0.595 0.031 ----- RESID 457 (V): 3.563 -0.460 2.074 1.967 -0.941 0.157 RESID 458 (S): 3.038 -0.507 -1.336 0.455 -1.230 0.307 RESID 459 (A): -4.455 -0.709 0.224 0.181 -0.984 -1.980 RESID 460 (Q): -3.558 -0.263 1.331 0.083 -1.140 -0.625 RESID 461 (A): 4.482 -0.496 2.264 2.147 -1.387 -0.096 RESID 462 (A): 1.107 -1.684 1.069 1.400 -1.665 0.063 RESID 463 (I): 0.021 -0.618 0.901 3.015 0.055 -0.226 RESID 464 (Q): 0.042 -0.519 2.656 2.326 -1.756 -0.511 RESID 465 (A): -4.259 -0.175 2.904 0.929 0.534 0.015 RESID 466 (M): -5.920 0.308 2.919 -2.466 -3.618 0.601 RESID 467 (N): 0.088 -0.164 -0.660 1.666 -0.432 0.922 RESID 468 (G): 4.730 ----- -0.699 -0.260 ----- -0.056 RESID 469 (F): 4.036 -0.671 1.062 3.225 -1.202 0.265 RESID 470 (Q): 6.228 0.301 -0.130 1.564 -0.982 0.576 RESID 471 (I): 2.465 0.020 0.996 -0.684 0.922 0.128 RESID 472 (G): 7.796 ----- -0.251 1.748 ----- 0.801 RESID 473 (M): 6.459 0.348 0.662 -1.352 1.584 0.702 RESID 474 (K): 2.653 -0.135 -1.955 -0.053 0.446 0.164 RESID 475 (R): 2.288 0.247 0.732 -1.340 -1.206 -0.043 RESID 476 (L): 2.739 0.489 1.516 -0.188 2.351 1.583 RESID 477 (K): 1.448 0.691 -1.699 -0.433 2.455 -0.318 RESID 478 (V): 6.879 0.387 -2.260 -1.776 1.570 1.181 RESID 479 (Q): -3.483 0.223 -0.513 -1.204 1.778 0.658 RESID 480 (L): 1.189 -0.657 -0.303 -0.386 -0.616 0.433 RESID 481 (K): 1.941 0.132 -3.183 -2.552 1.621 -0.817 RESID 482 (R): 8.384 0.323 -1.179 -3.201 2.571 0.389 RESID 483 (S): 3.159 -0.150 1.117 -0.012 -2.190 0.349 RESID 484 (K): 2.255 0.265 1.763 -1.121 -0.399 0.556 RESID 485 (N): 0.720 -0.206 1.200 -0.208 -1.873 0.122 RESID 486 (D): -1.986 -0.180 0.345 0.761 -1.387 -0.353 RESID 487 (S): -0.205 -0.269 -0.949 -0.110 -0.304 -0.234 RESID 488 (K): 0.070 -0.602 -0.465 0.577 0.253 -0.184 RESID 489 (P): ----- -0.041 -0.794 0.104 -0.969 ----- DATA CS_STAT_INFO N RMS: 4.729 ppm Count: 90 Average Difference: -1.426 +/- 4.535 ppm DATA CS_STAT_INFO HA RMS: 0.487 ppm Count: 101 Average Difference: 0.036 +/- 0.488 ppm DATA CS_STAT_INFO C RMS: 1.488 ppm Count: 95 Average Difference: 0.160 +/- 1.487 ppm DATA CS_STAT_INFO CA RMS: 1.724 ppm Count: 95 Average Difference: 0.301 +/- 1.706 ppm DATA CS_STAT_INFO CB RMS: 1.946 ppm Count: 88 Average Difference: -0.043 +/- 1.956 ppm DATA CS_STAT_INFO HN RMS: 0.722 ppm Count: 90 Average Difference: -0.242 +/- 0.684 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 395 (S): N 115.500 115.500 116.225 -0.725 RESID 395 (S): HA 4.300 4.300 4.919 -0.619 RESID 395 (S): C 173.900 173.900 173.552 0.348 RESID 395 (S): CA 57.900 57.900 58.200 -0.300 RESID 395 (S): CB 63.400 63.400 63.938 -0.538 RESID 395 (S): H 8.200 8.200 8.802 -0.602 RESID 396 (H): N 123.500 123.500 120.467 3.033 RESID 396 (H): HA 4.560 4.560 5.003 -0.443 RESID 396 (H): C 174.100 174.100 173.269 0.831 RESID 396 (H): CA 53.700 53.700 55.266 -1.566 RESID 396 (H): CB 32.200 32.200 32.022 0.178 RESID 396 (H): H 8.120 8.120 8.757 -0.637 RESID 397 (M): N 121.200 121.200 122.340 -1.140 RESID 397 (M): HA 4.320 4.320 4.473 -0.153 RESID 397 (M): C 175.400 175.400 173.516 1.884 RESID 397 (M): CA 55.000 55.000 54.410 0.590 RESID 397 (M): CB 32.500 32.500 35.586 -3.086 RESID 397 (M): H 8.300 8.300 7.632 0.668 RESID 398 (Q): N 122.100 122.100 122.095 0.005 RESID 398 (Q): HA 4.190 4.190 4.378 -0.188 RESID 398 (Q): C 174.800 174.800 174.712 0.088 RESID 398 (Q): CA 55.200 55.200 55.832 -0.632 RESID 398 (Q): CB 28.900 28.900 29.803 -0.903 RESID 398 (Q): H 8.540 8.540 8.457 0.083 RESID 399 (K): N 123.000 123.000 122.019 0.981 RESID 399 (K): HA 4.220 4.220 4.571 -0.351 RESID 399 (K): C 174.800 174.800 175.692 -0.892 RESID 399 (K): CA 55.600 55.600 55.223 0.377 RESID 399 (K): CB 33.000 33.000 35.132 -2.132 RESID 399 (K): H 8.180 8.180 8.182 -0.002 RESID 400 (E): N 122.000 122.000 115.756 6.244 RESID 400 (E): HA 4.430 4.430 4.097 0.333 RESID 400 (E): C 176.400 176.400 176.459 -0.059 RESID 400 (E): CA 55.400 55.400 57.419 -2.019 RESID 400 (E): CB 31.400 31.400 28.902 2.498 RESID 400 (E): H 8.350 8.350 8.667 -0.317 RESID 401 (G): N 109.500 109.500 107.453 2.047 RESID 401 (G): C 171.500 171.500 172.792 -1.292 RESID 401 (G): CA 43.700 43.700 45.047 -1.347 RESID 401 (G): H 9.050 9.050 7.923 1.127 RESID 402 (P): HA 4.420 4.420 4.490 -0.070 RESID 402 (P): C 173.900 173.900 176.419 -2.519 RESID 402 (P): CA 61.900 61.900 64.158 -2.258 RESID 402 (P): CB 32.200 32.200 32.902 -0.702 RESID 403 (E): N 119.600 119.600 117.291 2.309 RESID 403 (E): HA 3.960 3.960 4.356 -0.396 RESID 403 (E): C 177.300 177.300 176.935 0.365 RESID 403 (E): CA 58.100 58.100 56.578 1.522 RESID 403 (E): CB 29.000 29.000 31.087 -2.087 RESID 403 (E): H 8.420 8.420 7.825 0.595 RESID 404 (G): N 112.800 112.800 113.883 -1.083 RESID 404 (G): C 173.300 173.300 174.857 -1.557 RESID 404 (G): CA 44.900 44.900 46.796 -1.896 RESID 404 (G): H 8.500 8.500 9.022 -0.522 RESID 405 (A): N 120.000 120.000 124.977 -4.977 RESID 405 (A): HA 4.550 4.550 4.460 0.090 RESID 405 (A): C 174.100 174.100 175.751 -1.651 RESID 405 (A): CA 50.500 50.500 51.863 -1.363 RESID 405 (A): CB 20.800 20.800 18.035 2.765 RESID 405 (A): H 8.360 8.360 7.895 0.465 RESID 406 (N): N 115.500 115.500 115.848 -0.348 RESID 406 (N): HA 5.190 5.190 5.094 0.096 RESID 406 (N): C 172.900 172.900 175.131 -2.231 RESID 406 (N): CA 52.600 52.600 51.907 0.693 RESID 406 (N): CB 40.900 40.900 38.921 1.979 RESID 406 (N): H 7.690 7.690 7.860 -0.170 RESID 407 (L): N 123.400 123.400 121.078 2.322 RESID 407 (L): HA 4.960 4.960 4.365 0.595 RESID 407 (L): C 174.900 174.900 177.085 -2.185 RESID 407 (L): CA 53.100 53.100 56.743 -3.643 RESID 407 (L): CB 45.400 45.400 41.824 3.576 RESID 407 (L): H 9.290 9.290 7.731 1.559 RESID 408 (F): N 118.700 118.700 122.272 -3.572 RESID 408 (F): HA 5.300 5.300 5.030 0.270 RESID 408 (F): C 174.200 174.200 175.979 -1.779 RESID 408 (F): CA 56.300 56.300 57.148 -0.848 RESID 408 (F): CB 42.700 42.700 37.606 5.094 RESID 408 (F): H 9.150 9.150 8.681 0.469 RESID 409 (I): N 120.800 120.800 122.469 -1.669 RESID 409 (I): HA 4.970 4.970 4.746 0.224 RESID 409 (I): C 173.900 173.900 174.920 -1.020 RESID 409 (I): CA 59.000 59.000 61.438 -2.438 RESID 409 (I): CB 40.400 40.400 38.337 2.063 RESID 409 (I): H 8.380 8.380 7.845 0.535 RESID 410 (Y): N 123.200 123.200 123.111 0.089 RESID 410 (Y): HA 4.940 4.940 5.055 -0.115 RESID 410 (Y): C 174.300 174.300 174.459 -0.159 RESID 410 (Y): CA 56.200 56.200 56.539 -0.339 RESID 410 (Y): CB 40.800 40.800 39.557 1.243 RESID 410 (Y): H 9.440 9.440 7.726 1.714 RESID 411 (H): N 112.100 112.100 115.843 -3.743 RESID 411 (H): HA 4.450 4.450 4.279 0.171 RESID 411 (H): C 173.300 173.300 174.862 -1.562 RESID 411 (H): CA 55.900 55.900 55.932 -0.032 RESID 411 (H): CB 26.200 26.200 28.916 -2.716 RESID 411 (H): H 8.580 8.580 9.006 -0.426 RESID 412 (L): N 115.100 115.100 115.835 -0.735 RESID 412 (L): HA 3.960 3.960 4.484 -0.524 RESID 412 (L): C 175.100 175.100 175.549 -0.449 RESID 412 (L): CA 52.400 52.400 53.954 -1.554 RESID 412 (L): CB 42.000 42.000 41.797 0.203 RESID 412 (L): H 7.560 7.560 7.771 -0.211 RESID 413 (P): HA 4.270 4.270 4.410 -0.140 RESID 413 (P): C 177.600 177.600 177.390 0.210 RESID 413 (P): CA 62.300 62.300 62.336 -0.036 RESID 413 (P): CB 32.200 32.200 32.479 -0.279 RESID 414 (Q): N 125.500 125.500 116.921 8.579 RESID 414 (Q): HA 4.080 4.080 4.208 -0.128 RESID 414 (Q): C 175.400 175.400 176.166 -0.766 RESID 414 (Q): CA 57.000 57.000 57.671 -0.671 RESID 414 (Q): CB 28.500 28.500 28.724 -0.225 RESID 414 (Q): H 9.170 9.170 8.543 0.627 RESID 415 (E): N 115.300 115.300 118.335 -3.035 RESID 415 (E): HA 4.260 4.260 4.485 -0.225 RESID 415 (E): C 176.700 176.700 176.214 0.486 RESID 415 (E): CA 58.700 58.700 56.190 2.510 RESID 415 (E): CB 28.300 28.300 30.109 -1.809 RESID 415 (E): H 9.390 9.390 8.308 1.082 RESID 416 (F): N 121.700 121.700 118.209 3.491 RESID 416 (F): HA 4.610 4.610 5.027 -0.417 RESID 416 (F): C 176.400 176.400 176.369 0.031 RESID 416 (F): CA 57.400 57.400 55.897 1.503 RESID 416 (F): CB 38.700 38.700 41.382 -2.682 RESID 416 (F): H 7.610 7.610 7.301 0.309 RESID 417 (G): N 113.000 113.000 105.468 7.532 RESID 417 (G): C 174.300 174.300 173.204 1.096 RESID 417 (G): CA 42.900 42.900 45.243 -2.343 RESID 417 (G): H 9.740 9.740 7.742 1.998 RESID 418 (D): N 121.500 121.500 118.156 3.344 RESID 418 (D): HA 3.940 3.940 4.427 -0.487 RESID 418 (D): C 177.900 177.900 175.619 2.281 RESID 418 (D): CA 57.600 57.600 55.205 2.395 RESID 418 (D): CB 39.700 39.700 41.240 -1.540 RESID 418 (D): H 8.680 8.680 8.432 0.248 RESID 419 (Q): N 116.400 116.400 118.552 -2.152 RESID 419 (Q): HA 3.910 3.910 4.358 -0.448 RESID 419 (Q): C 177.600 177.600 175.718 1.882 RESID 419 (Q): CA 58.000 58.000 56.472 1.528 RESID 419 (Q): CB 27.400 27.400 29.624 -2.224 RESID 419 (Q): H 8.780 8.780 7.909 0.871 RESID 420 (D): N 117.500 117.500 118.184 -0.684 RESID 420 (D): HA 4.010 4.010 4.606 -0.596 RESID 420 (D): C 178.000 178.000 177.061 0.939 RESID 420 (D): CA 56.700 56.700 54.733 1.967 RESID 420 (D): CB 39.800 39.800 41.461 -1.661 RESID 420 (D): H 7.210 7.210 8.118 -0.908 RESID 421 (I): N 117.000 117.000 121.223 -4.223 RESID 421 (I): HA 4.080 4.080 3.671 0.409 RESID 421 (I): C 176.500 176.500 177.386 -0.886 RESID 421 (I): CA 64.000 64.000 65.099 -1.099 RESID 421 (I): CB 37.300 37.300 37.884 -0.584 RESID 421 (I): H 7.610 7.610 8.237 -0.627 RESID 422 (L): N 123.200 123.200 118.184 5.016 RESID 422 (L): HA 3.760 3.760 4.025 -0.265 RESID 422 (L): C 177.800 177.800 177.508 0.292 RESID 422 (L): CA 58.600 58.600 57.189 1.411 RESID 422 (L): CB 41.200 41.200 41.645 -0.445 RESID 422 (L): H 7.870 7.870 8.147 -0.277 RESID 423 (Q): N 115.600 115.600 117.508 -1.908 RESID 423 (Q): HA 3.880 3.880 4.324 -0.444 RESID 423 (Q): C 177.800 177.800 176.099 1.701 RESID 423 (Q): CA 58.600 58.600 56.456 2.144 RESID 423 (Q): CB 27.900 27.900 30.464 -2.564 RESID 423 (Q): H 7.860 7.860 7.756 0.104 RESID 424 (M): N 115.500 115.500 116.593 -1.093 RESID 424 (M): HA 3.910 3.910 4.499 -0.589 RESID 424 (M): C 175.500 175.500 176.612 -1.112 RESID 424 (M): CA 57.800 57.800 55.384 2.416 RESID 424 (M): CB 34.300 34.300 34.963 -0.663 RESID 424 (M): H 7.560 7.560 7.698 -0.138 RESID 425 (F): N 112.300 112.300 119.464 -7.164 RESID 425 (F): HA 4.700 4.700 5.034 -0.334 RESID 425 (F): C 177.300 177.300 177.256 0.044 RESID 425 (F): CA 59.900 59.900 59.296 0.604 RESID 425 (F): CB 38.500 38.500 40.157 -1.657 RESID 425 (F): H 7.680 7.680 8.605 -0.925 RESID 426 (M): N 127.400 127.400 119.923 7.477 RESID 426 (M): HA 4.630 4.630 4.402 0.228 RESID 426 (M): C 173.800 173.800 175.424 -1.624 RESID 426 (M): CA 59.100 59.100 59.231 -0.131 RESID 426 (M): CB 31.800 31.800 30.201 1.599 RESID 426 (M): H 8.540 8.540 8.016 0.524 RESID 427 (P): HA 4.010 4.010 4.171 -0.161 RESID 427 (P): C 176.800 176.800 175.914 0.886 RESID 427 (P): CA 65.200 65.200 63.902 1.298 RESID 427 (P): CB 30.600 30.600 31.144 -0.544 RESID 428 (F): N 110.000 110.000 117.093 -7.093 RESID 428 (F): HA 4.270 4.270 4.697 -0.427 RESID 428 (F): C 174.600 174.600 175.345 -0.745 RESID 428 (F): CA 57.700 57.700 58.858 -1.159 RESID 428 (F): CB 38.000 38.000 41.591 -3.591 RESID 428 (F): H 6.560 6.560 7.730 -1.170 RESID 429 (G): N 105.500 105.500 104.320 1.180 RESID 429 (G): C 170.100 170.100 171.663 -1.563 RESID 429 (G): CA 44.400 44.400 44.538 -0.138 RESID 429 (G): H 7.650 7.650 7.623 0.027 RESID 430 (N): N 117.400 117.400 117.671 -0.271 RESID 430 (N): HA 4.630 4.630 4.558 0.072 RESID 430 (N): C 173.200 173.200 175.668 -2.468 RESID 430 (N): CA 52.600 52.600 53.021 -0.421 RESID 430 (N): CB 37.200 37.200 39.693 -2.493 RESID 430 (N): H 9.020 9.020 7.861 1.159 RESID 431 (V): N 128.000 128.000 117.577 10.423 RESID 431 (V): HA 3.750 3.750 4.409 -0.659 RESID 431 (V): C 176.400 176.400 175.507 0.893 RESID 431 (V): CA 61.800 61.800 60.756 1.044 RESID 431 (V): CB 31.900 31.900 30.826 1.074 RESID 431 (V): H 8.480 8.480 8.525 -0.045 RESID 432 (I): N 128.000 128.000 121.513 6.487 RESID 432 (I): HA 3.920 3.920 3.781 0.139 RESID 432 (I): C 176.100 176.100 175.883 0.217 RESID 432 (I): CA 62.500 62.500 63.869 -1.369 RESID 432 (I): CB 37.400 37.400 38.109 -0.709 RESID 432 (I): H 8.840 8.840 7.629 1.211 RESID 433 (S): N 113.600 113.600 111.772 1.828 RESID 433 (S): HA 4.440 4.440 4.529 -0.089 RESID 433 (S): C 171.000 171.000 172.705 -1.705 RESID 433 (S): CA 57.300 57.300 58.001 -0.701 RESID 433 (S): CB 65.200 65.200 65.996 -0.796 RESID 433 (S): H 7.280 7.280 7.456 -0.176 RESID 434 (A): N 125.700 125.700 124.703 0.997 RESID 434 (A): HA 4.910 4.910 5.036 -0.126 RESID 434 (A): C 174.600 174.600 176.304 -1.704 RESID 434 (A): CA 51.000 51.000 50.461 0.539 RESID 434 (A): CB 21.200 21.200 22.299 -1.099 RESID 434 (A): H 8.270 8.270 8.308 -0.038 RESID 435 (K): N 120.900 120.900 119.864 1.036 RESID 435 (K): HA 4.470 4.470 4.496 -0.026 RESID 435 (K): C 173.800 173.800 176.876 -3.076 RESID 435 (K): CA 53.700 53.700 55.442 -1.742 RESID 435 (K): CB 36.400 36.400 35.891 0.509 RESID 435 (K): H 8.490 8.490 7.870 0.620 RESID 436 (V): N 122.200 122.200 118.255 3.945 RESID 436 (V): HA 3.920 3.920 3.718 0.202 RESID 436 (V): C 175.100 175.100 174.934 0.166 RESID 436 (V): CA 63.600 63.600 63.377 0.223 RESID 436 (V): CB 33.500 33.500 30.837 2.663 RESID 436 (V): H 8.390 8.390 8.347 0.043 RESID 437 (F): N 125.900 125.900 110.047 15.853 RESID 437 (F): HA 4.400 4.400 4.155 0.245 RESID 437 (F): C 173.600 173.600 174.212 -0.612 RESID 437 (F): CA 57.700 57.700 58.639 -0.939 RESID 437 (F): CB 39.000 39.000 36.751 2.249 RESID 437 (F): H 8.250 8.250 7.942 0.308 RESID 438 (I): N 121.900 121.900 118.571 3.329 RESID 438 (I): HA 4.460 4.460 4.240 0.220 RESID 438 (I): C 175.700 175.700 174.834 0.866 RESID 438 (I): CA 58.300 58.300 59.257 -0.957 RESID 438 (I): CB 39.700 39.700 40.762 -1.062 RESID 438 (I): H 8.520 8.520 7.168 1.352 RESID 439 (D): N 126.500 126.500 127.223 -0.723 RESID 439 (D): HA 4.580 4.580 4.714 -0.134 RESID 439 (D): C 176.300 176.300 176.013 0.287 RESID 439 (D): CA 53.600 53.600 52.452 1.148 RESID 439 (D): CB 42.300 42.300 39.021 3.279 RESID 439 (D): H 8.730 8.730 8.787 -0.057 RESID 440 (K): N 127.300 127.300 118.347 8.953 RESID 440 (K): HA 4.070 4.070 3.847 0.223 RESID 440 (K): C 176.900 176.900 176.541 0.359 RESID 440 (K): CA 57.800 57.800 59.252 -1.452 RESID 440 (K): CB 32.100 32.100 31.006 1.094 RESID 440 (K): H 8.930 8.930 7.790 1.140 RESID 441 (Q): N 117.400 117.400 115.875 1.525 RESID 441 (Q): HA 4.230 4.230 4.505 -0.275 RESID 441 (Q): C 177.200 177.200 176.217 0.983 RESID 441 (Q): CA 57.600 57.600 55.762 1.838 RESID 441 (Q): CB 28.800 28.800 30.649 -1.849 RESID 441 (Q): H 8.650 8.650 8.199 0.451 RESID 442 (T): N 107.300 107.300 117.202 -9.902 RESID 442 (T): HA 4.290 4.290 4.284 0.006 RESID 442 (T): C 175.100 175.100 174.172 0.928 RESID 442 (T): CA 61.200 61.200 63.916 -2.716 RESID 442 (T): CB 70.300 70.300 69.014 1.286 RESID 442 (T): H 7.830 7.830 7.693 0.137 RESID 443 (N): N 117.300 117.300 116.348 0.952 RESID 443 (N): HA 4.300 4.300 4.521 -0.221 RESID 443 (N): C 173.400 173.400 174.530 -1.130 RESID 443 (N): CA 54.300 54.300 53.819 0.481 RESID 443 (N): CB 37.600 37.600 36.961 0.639 RESID 443 (N): H 8.470 8.470 8.190 0.280 RESID 444 (L): N 118.000 118.000 116.200 1.800 RESID 444 (L): HA 4.560 4.560 4.595 -0.035 RESID 444 (L): C 176.700 176.700 177.571 -0.871 RESID 444 (L): CA 53.300 53.300 54.208 -0.908 RESID 444 (L): CB 43.500 43.500 43.285 0.215 RESID 444 (L): H 7.660 7.660 7.532 0.128 RESID 445 (S): N 115.500 115.500 115.326 0.174 RESID 445 (S): HA 4.460 4.460 4.263 0.197 RESID 445 (S): C 176.500 176.500 174.365 2.135 RESID 445 (S): CA 57.900 57.900 59.135 -1.235 RESID 445 (S): CB 63.500 63.500 63.397 0.103 RESID 445 (S): H 8.840 8.840 8.584 0.256 RESID 446 (K): N 125.200 125.200 121.744 3.456 RESID 446 (K): HA 4.500 4.500 4.508 -0.008 RESID 446 (K): C 176.100 176.100 175.845 0.255 RESID 446 (K): CA 56.300 56.300 55.924 0.376 RESID 446 (K): CB 32.200 32.200 32.739 -0.539 RESID 446 (K): H 9.230 9.230 8.403 0.827 RESID 447 (C): N 113.000 113.000 119.430 -6.430 RESID 447 (C): C 172.500 172.500 173.117 -0.617 RESID 447 (C): CA 60.400 60.400 58.991 1.409 RESID 447 (C): CB 24.900 24.900 28.520 -3.620 RESID 447 (C): H 10.020 10.020 7.712 2.308 RESID 448 (F): N 115.200 115.200 116.415 -1.215 RESID 448 (F): HA 5.340 5.340 4.373 0.967 RESID 448 (F): C 172.400 172.400 174.543 -2.143 RESID 448 (F): CA 54.700 54.700 56.137 -1.437 RESID 448 (F): CB 42.000 42.000 40.157 1.843 RESID 448 (F): H 7.810 7.810 7.540 0.270 RESID 449 (G): N 107.700 107.700 107.344 0.356 RESID 449 (G): C 170.100 170.100 172.687 -2.587 RESID 449 (G): CA 45.200 45.200 44.147 1.053 RESID 449 (G): H 9.310 9.310 8.832 0.478 RESID 450 (F): N 119.900 119.900 113.537 6.363 RESID 450 (F): HA 5.430 5.430 5.198 0.232 RESID 450 (F): C 172.800 172.800 173.202 -0.402 RESID 450 (F): CA 55.000 55.000 56.748 -1.748 RESID 450 (F): CB 43.600 43.600 41.291 2.309 RESID 450 (F): H 8.760 8.760 7.876 0.884 RESID 451 (V): N 123.800 123.800 118.048 5.752 RESID 451 (V): HA 4.290 4.290 4.874 -0.584 RESID 451 (V): C 172.400 172.400 175.871 -3.471 RESID 451 (V): CA 59.800 59.800 60.765 -0.965 RESID 451 (V): CB 36.100 36.100 36.521 -0.421 RESID 451 (V): H 7.930 7.930 8.356 -0.426 RESID 452 (S): N 119.600 119.600 120.668 -1.068 RESID 452 (S): HA 5.120 5.120 5.206 -0.086 RESID 452 (S): C 173.200 173.200 175.023 -1.823 RESID 452 (S): CA 55.700 55.700 57.612 -1.912 RESID 452 (S): CB 66.100 66.100 62.852 3.248 RESID 452 (S): H 8.540 8.540 8.725 -0.185 RESID 453 (Y): N 121.400 121.400 127.741 -6.341 RESID 453 (Y): HA 5.380 5.380 4.791 0.589 RESID 453 (Y): C 173.600 173.600 176.753 -3.153 RESID 453 (Y): CA 56.500 56.500 58.024 -1.524 RESID 453 (Y): CB 42.200 42.200 37.070 5.130 RESID 453 (Y): H 8.380 8.380 8.581 -0.201 RESID 454 (D): N 113.300 113.300 119.142 -5.842 RESID 454 (D): HA 4.490 4.490 4.338 0.152 RESID 454 (D): C 176.100 176.100 174.903 1.197 RESID 454 (D): CA 52.800 52.800 56.645 -3.845 RESID 454 (D): CB 40.400 40.400 40.830 -0.430 RESID 454 (D): H 7.860 7.860 8.210 -0.350 RESID 455 (N): N 113.800 113.800 113.862 -0.062 RESID 455 (N): HA 5.050 5.050 5.109 -0.059 RESID 455 (N): C 173.100 173.100 174.039 -0.939 RESID 455 (N): CA 50.700 50.700 51.893 -1.193 RESID 455 (N): CB 41.100 41.100 39.492 1.608 RESID 455 (N): H 7.200 7.200 8.341 -1.141 RESID 456 (P): HA 4.170 4.170 4.463 -0.293 RESID 456 (P): C 177.300 177.300 177.324 -0.024 RESID 456 (P): CA 64.200 64.200 64.985 -0.785 RESID 456 (P): CB 32.300 32.300 32.141 0.159 RESID 457 (V): N 120.900 120.900 117.042 3.858 RESID 457 (V): HA 3.620 3.620 4.112 -0.492 RESID 457 (V): C 179.000 179.000 176.967 2.033 RESID 457 (V): CA 65.900 65.900 64.291 1.609 RESID 457 (V): CB 30.800 30.800 30.843 -0.043 RESID 457 (V): H 8.120 8.120 7.922 0.198 RESID 458 (S): N 117.800 117.800 115.791 2.009 RESID 458 (S): HA 3.940 3.940 4.613 -0.673 RESID 458 (S): C 173.600 173.600 175.474 -1.874 RESID 458 (S): CA 61.100 61.100 59.992 1.108 RESID 458 (S): CB 62.400 62.400 64.025 -1.625 RESID 458 (S): H 7.830 7.830 7.698 0.132 RESID 459 (A): N 120.000 120.000 125.378 -5.378 RESID 459 (A): HA 3.750 3.750 3.985 -0.235 RESID 459 (A): C 178.100 178.100 177.895 0.205 RESID 459 (A): CA 54.500 54.500 54.063 0.437 RESID 459 (A): CB 17.900 17.900 18.476 -0.576 RESID 459 (A): H 6.370 6.370 7.788 -1.418 RESID 460 (Q): N 116.100 116.100 118.165 -2.065 RESID 460 (Q): HA 3.830 3.830 4.097 -0.267 RESID 460 (Q): C 178.000 178.000 176.516 1.484 RESID 460 (Q): CA 58.500 58.500 57.852 0.648 RESID 460 (Q): CB 27.400 27.400 27.952 -0.552 RESID 460 (Q): H 7.710 7.710 8.331 -0.621 RESID 461 (A): N 122.800 122.800 120.047 2.753 RESID 461 (A): HA 3.960 3.960 4.391 -0.431 RESID 461 (A): C 179.500 179.500 177.443 2.057 RESID 461 (A): CA 54.500 54.500 52.287 2.213 RESID 461 (A): CB 17.500 17.500 19.184 -1.684 RESID 461 (A): H 7.880 7.880 7.544 0.336 RESID 462 (A): N 121.400 121.400 119.498 1.902 RESID 462 (A): HA 2.400 2.400 3.883 -1.483 RESID 462 (A): C 179.400 179.400 177.804 1.596 RESID 462 (A): CA 54.100 54.100 52.577 1.523 RESID 462 (A): CB 18.700 18.700 20.666 -1.966 RESID 462 (A): H 7.860 7.860 7.684 0.176 RESID 463 (I): N 118.600 118.600 118.819 -0.219 RESID 463 (I): HA 3.240 3.240 3.866 -0.626 RESID 463 (I): C 177.500 177.500 176.350 1.150 RESID 463 (I): CA 66.000 66.000 62.566 3.434 RESID 463 (I): CB 38.300 38.300 37.939 0.361 RESID 463 (I): H 8.090 8.090 8.039 0.051 RESID 464 (Q): N 117.000 117.000 117.014 -0.014 RESID 464 (Q): HA 3.870 3.870 4.318 -0.448 RESID 464 (Q): C 177.700 177.700 175.274 2.426 RESID 464 (Q): CA 58.200 58.200 56.023 2.177 RESID 464 (Q): CB 27.900 27.900 29.259 -1.359 RESID 464 (Q): H 7.780 7.780 8.127 -0.347 RESID 465 (A): N 117.200 117.200 120.196 -2.996 RESID 465 (A): HA 4.230 4.230 4.195 0.035 RESID 465 (A): C 179.200 179.200 176.831 2.369 RESID 465 (A): CA 53.800 53.800 53.263 0.537 RESID 465 (A): CB 21.100 21.100 19.990 1.110 RESID 465 (A): H 7.540 7.540 7.500 0.040 RESID 466 (M): N 110.800 110.800 116.674 -5.874 RESID 466 (M): HA 4.820 4.820 4.752 0.068 RESID 466 (M): C 177.600 177.600 175.653 1.947 RESID 466 (M): CA 53.300 53.300 55.098 -1.798 RESID 466 (M): CB 31.600 31.600 34.865 -3.265 RESID 466 (M): H 8.230 8.230 7.914 0.316 RESID 467 (N): N 119.100 119.100 118.064 1.036 RESID 467 (N): HA 4.490 4.490 4.540 -0.050 RESID 467 (N): C 176.300 176.300 176.307 -0.007 RESID 467 (N): CA 56.200 56.200 54.274 1.926 RESID 467 (N): CB 38.200 38.200 38.691 -0.491 RESID 467 (N): H 8.560 8.560 7.440 1.120 RESID 468 (G): N 117.900 117.900 112.689 5.211 RESID 468 (G): C 172.800 172.800 173.608 -0.808 RESID 468 (G): CA 45.300 45.300 45.737 -0.437 RESID 468 (G): H 8.930 8.930 8.251 0.679 RESID 469 (F): N 123.300 123.300 120.082 3.218 RESID 469 (F): HA 4.190 4.190 4.721 -0.531 RESID 469 (F): C 174.400 174.400 173.654 0.746 RESID 469 (F): CA 58.700 58.700 56.029 2.671 RESID 469 (F): CB 40.600 40.600 41.755 -1.155 RESID 469 (F): H 7.950 7.950 7.642 0.308 RESID 470 (Q): N 129.200 129.200 125.289 3.911 RESID 470 (Q): HA 4.590 4.590 4.357 0.233 RESID 470 (Q): C 174.100 174.100 174.425 -0.325 RESID 470 (Q): CA 55.500 55.500 55.004 0.496 RESID 470 (Q): CB 28.800 28.800 29.087 -0.287 RESID 470 (Q): H 8.330 8.330 8.054 0.276 RESID 471 (I): N 126.300 126.300 125.125 1.175 RESID 471 (I): HA 4.170 4.170 4.115 0.055 RESID 471 (I): C 175.400 175.400 175.019 0.381 RESID 471 (I): CA 59.600 59.600 60.727 -1.127 RESID 471 (I): CB 39.100 39.100 41.705 -2.605 RESID 471 (I): H 8.440 8.440 8.451 -0.011 RESID 472 (G): N 117.500 117.500 117.578 -0.078 RESID 472 (G): C 174.700 174.700 175.255 -0.555 RESID 472 (G): CA 46.500 46.500 45.747 0.753 RESID 472 (G): H 8.980 8.980 8.693 0.287 RESID 473 (M): N 124.100 124.100 113.921 10.179 RESID 473 (M): HA 4.380 4.380 4.021 0.359 RESID 473 (M): C 175.700 175.700 175.461 0.239 RESID 473 (M): CA 55.000 55.000 56.641 -1.641 RESID 473 (M): CB 32.900 32.900 30.142 2.759 RESID 473 (M): H 9.070 9.070 8.426 0.644 RESID 474 (K): N 118.700 118.700 117.929 0.771 RESID 474 (K): HA 4.480 4.480 4.667 -0.187 RESID 474 (K): C 174.300 174.300 175.875 -1.575 RESID 474 (K): CA 54.600 54.600 54.453 0.147 RESID 474 (K): CB 35.100 35.100 35.682 -0.582 RESID 474 (K): H 7.770 7.770 7.557 0.213 RESID 475 (R): N 119.600 119.600 118.292 1.308 RESID 475 (R): HA 4.800 4.800 4.502 0.298 RESID 475 (R): C 175.700 175.700 175.516 0.184 RESID 475 (R): CA 54.000 54.000 55.463 -1.463 RESID 475 (R): CB 31.300 31.300 31.535 -0.235 RESID 475 (R): H 8.350 8.350 8.683 -0.333 RESID 476 (L): N 123.500 123.500 118.705 4.795 RESID 476 (L): HA 4.430 4.430 3.920 0.510 RESID 476 (L): C 177.600 177.600 175.699 1.901 RESID 476 (L): CA 55.500 55.500 56.411 -0.911 RESID 476 (L): CB 42.800 42.800 41.453 1.347 RESID 476 (L): H 9.130 9.130 7.726 1.404 RESID 477 (K): N 123.200 123.200 120.258 2.942 RESID 477 (K): HA 5.160 5.160 4.747 0.413 RESID 477 (K): C 174.100 174.100 173.853 0.247 RESID 477 (K): CA 54.500 54.500 55.803 -1.303 RESID 477 (K): CB 34.900 34.900 35.414 -0.514 RESID 477 (K): H 8.090 8.090 8.260 -0.170 RESID 478 (V): N 127.100 127.100 124.036 3.064 RESID 478 (V): HA 4.900 4.900 4.687 0.213 RESID 478 (V): C 173.700 173.700 173.304 0.396 RESID 478 (V): CA 61.000 61.000 61.021 -0.021 RESID 478 (V): CB 33.700 33.700 34.119 -0.419 RESID 478 (V): H 8.820 8.820 8.023 0.797 RESID 479 (Q): N 123.600 123.600 123.588 0.012 RESID 479 (Q): HA 4.810 4.810 4.810 -0.000 RESID 479 (Q): C 173.600 173.600 173.335 0.265 RESID 479 (Q): CA 53.200 53.200 54.444 -1.244 RESID 479 (Q): CB 33.500 33.500 33.099 0.401 RESID 479 (Q): H 9.130 9.130 8.408 0.722 RESID 480 (L): N 123.200 123.200 113.349 9.851 RESID 480 (L): HA 4.440 4.440 4.997 -0.557 RESID 480 (L): C 177.100 177.100 175.777 1.323 RESID 480 (L): CA 54.600 54.600 54.001 0.599 RESID 480 (L): CB 42.400 42.400 45.861 -3.462 RESID 480 (L): H 8.840 8.840 7.967 0.873 RESID 481 (K): N 124.500 124.500 122.707 1.793 RESID 481 (K): HA 4.310 4.310 4.095 0.215 RESID 481 (K): C 175.200 175.200 175.126 0.074 RESID 481 (K): CA 56.700 56.700 57.722 -1.022 RESID 481 (K): CB 33.100 33.100 30.651 2.449 RESID 481 (K): H 8.400 8.400 9.174 -0.774 RESID 482 (R): N 126.600 126.600 119.502 7.098 RESID 482 (R): HA 4.350 4.350 4.446 -0.096 RESID 482 (R): C 175.800 175.800 175.194 0.606 RESID 482 (R): CA 55.600 55.600 56.216 -0.616 RESID 482 (R): CB 31.100 31.100 31.114 -0.014 RESID 482 (R): H 8.770 8.770 9.035 -0.265 RESID 483 (S): N 118.100 118.100 115.369 2.731 RESID 483 (S): HA 4.400 4.400 4.774 -0.374 RESID 483 (S): C 174.200 174.200 173.073 1.127 RESID 483 (S): CA 58.000 58.000 58.226 -0.226 RESID 483 (S): CB 63.500 63.500 64.912 -1.412 RESID 483 (S): H 8.610 8.610 8.210 0.400 RESID 484 (K): N 123.000 123.000 119.769 3.231 RESID 484 (K): HA 4.210 4.210 4.553 -0.343 RESID 484 (K): C 175.900 175.900 175.237 0.663 RESID 484 (K): CA 56.300 56.300 55.632 0.668 RESID 484 (K): CB 32.500 32.500 34.480 -1.980 RESID 484 (K): H 8.560 8.560 8.389 0.171 RESID 485 (N): N 119.600 119.600 118.151 1.449 RESID 485 (N): HA 4.600 4.600 4.906 -0.306 RESID 485 (N): C 174.400 174.400 173.558 0.842 RESID 485 (N): CA 52.900 52.900 52.179 0.721 RESID 485 (N): CB 38.400 38.400 39.730 -1.330 RESID 485 (N): H 8.560 8.560 8.318 0.242 RESID 486 (D): N 121.100 121.100 119.030 2.070 RESID 486 (D): HA 4.520 4.520 4.802 -0.282 RESID 486 (D): C 175.700 175.700 175.351 0.349 RESID 486 (D): CA 54.000 54.000 53.199 0.801 RESID 486 (D): CB 40.800 40.800 43.454 -2.654 RESID 486 (D): H 8.250 8.250 8.161 0.089 RESID 487 (S): N 115.400 115.400 115.301 0.099 RESID 487 (S): HA 4.310 4.310 4.381 -0.071 RESID 487 (S): C 172.800 172.800 174.466 -1.666 RESID 487 (S): CA 57.700 57.700 58.025 -0.325 RESID 487 (S): CB 63.600 63.600 64.195 -0.595 RESID 487 (S): H 8.090 8.090 8.172 -0.082 RESID 488 (K): N 122.300 122.300 119.357 2.943 RESID 488 (K): HA 4.050 4.050 4.235 -0.185 RESID 488 (K): C 174.500 174.500 174.699 -0.199 RESID 488 (K): CA 54.000 54.000 56.159 -2.159 RESID 488 (K): CB 32.400 32.400 31.114 1.286 RESID 488 (K): H 8.090 8.090 8.565 -0.475 RESID 489 (P): HA 4.280 4.280 4.295 -0.015 RESID 489 (P): C 175.000 175.000 176.158 -1.158 RESID 489 (P): CA 63.200 63.200 62.917 0.283 RESID 489 (P): CB 31.100 31.100 32.442 -1.342 N HA C CA CB H RESID 396 (H): 3.033 -0.443 0.831 -1.566 0.178 -0.637 RESID 397 (M): -1.140 -0.153 1.884 0.590 -3.086 0.668 RESID 398 (Q): 0.005 -0.188 0.088 -0.632 -0.903 0.083 RESID 399 (K): 0.981 -0.351 -0.892 0.377 -2.132 -0.002 RESID 400 (E): 6.244 0.333 -0.059 -2.019 2.498 -0.317 RESID 401 (G): 2.047 ----- -1.292 -1.347 ----- 1.127 RESID 402 (P): ----- -0.070 -2.519 -2.258 -0.702 ----- RESID 403 (E): 2.309 -0.396 0.365 1.522 -2.087 0.595 RESID 404 (G): -1.083 ----- -1.557 -1.896 ----- -0.522 RESID 405 (A): -4.977 0.090 -1.651 -1.363 2.765 0.465 RESID 406 (N): -0.348 0.096 -2.231 0.693 1.979 -0.170 RESID 407 (L): 2.322 0.595 -2.185 -3.643 3.576 1.559 RESID 408 (F): -3.572 0.270 -1.779 -0.848 5.094 0.469 RESID 409 (I): -1.669 0.224 -1.020 -2.438 2.063 0.535 RESID 410 (Y): 0.089 -0.115 -0.159 -0.339 1.243 1.714 RESID 411 (H): -3.743 0.171 -1.562 -0.032 -2.716 -0.426 RESID 412 (L): -0.735 -0.524 -0.449 -1.554 0.203 -0.211 RESID 413 (P): ----- -0.140 0.210 -0.036 -0.279 ----- RESID 414 (Q): 8.579 -0.128 -0.766 -0.671 -0.225 0.627 RESID 415 (E): -3.035 -0.225 0.486 2.510 -1.809 1.082 RESID 416 (F): 3.491 -0.417 0.031 1.503 -2.682 0.309 RESID 417 (G): 7.532 ----- 1.096 -2.343 ----- 1.998 RESID 418 (D): 3.344 -0.487 2.281 2.395 -1.540 0.248 RESID 419 (Q): -2.152 -0.448 1.882 1.528 -2.224 0.871 RESID 420 (D): -0.684 -0.596 0.939 1.967 -1.661 -0.908 RESID 421 (I): -4.223 0.409 -0.886 -1.099 -0.584 -0.627 RESID 422 (L): 5.016 -0.265 0.292 1.411 -0.445 -0.277 RESID 423 (Q): -1.908 -0.444 1.701 2.144 -2.564 0.104 RESID 424 (M): -1.093 -0.589 -1.112 2.416 -0.663 -0.138 RESID 425 (F): -7.164 -0.334 0.044 0.604 -1.657 -0.925 RESID 426 (M): 7.477 0.228 -1.624 -0.131 1.599 0.524 RESID 427 (P): ----- -0.161 0.886 1.298 -0.544 ----- RESID 428 (F): -7.093 -0.427 -0.745 -1.159 -3.591 -1.170 RESID 429 (G): 1.180 ----- -1.563 -0.138 ----- 0.027 RESID 430 (N): -0.271 0.072 -2.468 -0.421 -2.493 1.159 RESID 431 (V): 10.423 -0.659 0.893 1.044 1.074 -0.045 RESID 432 (I): 6.487 0.139 0.217 -1.369 -0.709 1.211 RESID 433 (S): 1.828 -0.089 -1.705 -0.701 -0.796 -0.176 RESID 434 (A): 0.997 -0.126 -1.704 0.539 -1.099 -0.038 RESID 435 (K): 1.036 -0.026 -3.076 -1.742 0.509 0.620 RESID 436 (V): 3.945 0.202 0.166 0.223 2.663 0.043 RESID 437 (F): 15.853 0.245 -0.612 -0.939 2.249 0.308 RESID 438 (I): 3.329 0.220 0.866 -0.957 -1.062 1.352 RESID 439 (D): -0.723 -0.134 0.287 1.148 3.279 -0.057 RESID 440 (K): 8.953 0.223 0.359 -1.452 1.094 1.140 RESID 441 (Q): 1.525 -0.275 0.983 1.838 -1.849 0.451 RESID 442 (T): -9.902 0.006 0.928 -2.716 1.286 0.137 RESID 443 (N): 0.952 -0.221 -1.130 0.481 0.639 0.280 RESID 444 (L): 1.800 -0.035 -0.871 -0.908 0.215 0.128 RESID 445 (S): 0.174 0.197 2.135 -1.235 0.103 0.256 RESID 446 (K): 3.456 -0.008 0.255 0.376 -0.539 0.827 RESID 447 (C): -6.430 ----- -0.617 1.409 -3.620 2.308 RESID 448 (F): -1.215 0.967 -2.143 -1.437 1.843 0.270 RESID 449 (G): 0.356 ----- -2.587 1.053 ----- 0.478 RESID 450 (F): 6.363 0.232 -0.402 -1.748 2.309 0.884 RESID 451 (V): 5.752 -0.584 -3.471 -0.965 -0.421 -0.426 RESID 452 (S): -1.068 -0.086 -1.823 -1.912 3.248 -0.185 RESID 453 (Y): -6.341 0.589 -3.153 -1.524 5.130 -0.201 RESID 454 (D): -5.842 0.152 1.197 -3.845 -0.430 -0.350 RESID 455 (N): -0.062 -0.059 -0.939 -1.193 1.608 -1.141 RESID 456 (P): ----- -0.293 -0.024 -0.785 0.159 ----- RESID 457 (V): 3.858 -0.492 2.033 1.609 -0.043 0.198 RESID 458 (S): 2.009 -0.673 -1.874 1.108 -1.625 0.132 RESID 459 (A): -5.378 -0.235 0.205 0.437 -0.576 -1.418 RESID 460 (Q): -2.065 -0.267 1.484 0.648 -0.552 -0.621 RESID 461 (A): 2.753 -0.431 2.057 2.213 -1.684 0.336 RESID 462 (A): 1.902 -1.483 1.596 1.523 -1.966 0.176 RESID 463 (I): -0.219 -0.626 1.150 3.434 0.361 0.051 RESID 464 (Q): -0.014 -0.448 2.426 2.177 -1.359 -0.347 RESID 465 (A): -2.996 0.035 2.369 0.537 1.110 0.040 RESID 466 (M): -5.874 0.068 1.947 -1.798 -3.265 0.316 RESID 467 (N): 1.036 -0.050 -0.007 1.926 -0.491 1.120 RESID 468 (G): 5.211 ----- -0.808 -0.437 ----- 0.679 RESID 469 (F): 3.218 -0.531 0.746 2.671 -1.155 0.308 RESID 470 (Q): 3.911 0.233 -0.325 0.496 -0.287 0.276 RESID 471 (I): 1.175 0.055 0.381 -1.127 -2.605 -0.011 RESID 472 (G): -0.078 ----- -0.555 0.753 ----- 0.287 RESID 473 (M): 10.179 0.359 0.239 -1.641 2.759 0.644 RESID 474 (K): 0.771 -0.187 -1.575 0.147 -0.582 0.213 RESID 475 (R): 1.308 0.298 0.184 -1.463 -0.235 -0.333 RESID 476 (L): 4.795 0.510 1.901 -0.911 1.347 1.404 RESID 477 (K): 2.942 0.413 0.247 -1.303 -0.514 -0.170 RESID 478 (V): 3.064 0.213 0.396 -0.021 -0.419 0.797 RESID 479 (Q): 0.012 -0.000 0.265 -1.244 0.401 0.722 RESID 480 (L): 9.851 -0.557 1.323 0.599 -3.462 0.873 RESID 481 (K): 1.793 0.215 0.074 -1.022 2.449 -0.774 RESID 482 (R): 7.098 -0.096 0.606 -0.616 -0.014 -0.265 RESID 483 (S): 2.731 -0.374 1.127 -0.226 -1.412 0.400 RESID 484 (K): 3.231 -0.343 0.663 0.668 -1.980 0.171 RESID 485 (N): 1.449 -0.306 0.842 0.721 -1.330 0.242 RESID 486 (D): 2.070 -0.282 0.349 0.801 -2.654 0.089 RESID 487 (S): 0.099 -0.071 -1.666 -0.325 -0.595 -0.082 RESID 488 (K): 2.943 -0.185 -0.199 -2.159 1.286 -0.475 RESID 489 (P): ----- -0.015 -1.158 0.283 -1.342 ----- DATA CS_STAT_INFO N RMS: 4.488 ppm Count: 90 Average Difference: -1.250 +/- 4.335 ppm DATA CS_STAT_INFO HA RMS: 0.384 ppm Count: 101 Average Difference: 0.069 +/- 0.380 ppm DATA CS_STAT_INFO C RMS: 1.377 ppm Count: 95 Average Difference: 0.134 +/- 1.378 ppm DATA CS_STAT_INFO CA RMS: 1.481 ppm Count: 95 Average Difference: 0.149 +/- 1.481 ppm DATA CS_STAT_INFO CB RMS: 1.902 ppm Count: 88 Average Difference: 0.199 +/- 1.903 ppm DATA CS_STAT_INFO HN RMS: 0.714 ppm Count: 90 Average Difference: -0.225 +/- 0.682 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 395 (S): N 115.500 115.500 114.621 0.879 RESID 395 (S): HA 4.300 4.300 4.809 -0.509 RESID 395 (S): C 173.900 173.900 173.042 0.858 RESID 395 (S): CA 57.900 57.900 58.057 -0.157 RESID 395 (S): CB 63.400 63.400 64.299 -0.899 RESID 395 (S): H 8.200 8.200 8.457 -0.257 RESID 396 (H): N 123.500 123.500 123.655 -0.155 RESID 396 (H): HA 4.560 4.560 4.858 -0.298 RESID 396 (H): C 174.100 174.100 174.289 -0.189 RESID 396 (H): CA 53.700 53.700 56.202 -2.502 RESID 396 (H): CB 32.200 32.200 30.587 1.613 RESID 396 (H): H 8.120 8.120 8.719 -0.599 RESID 397 (M): N 121.200 121.200 119.596 1.604 RESID 397 (M): HA 4.320 4.320 4.699 -0.379 RESID 397 (M): C 175.400 175.400 176.108 -0.708 RESID 397 (M): CA 55.000 55.000 54.904 0.096 RESID 397 (M): CB 32.500 32.500 33.742 -1.242 RESID 397 (M): H 8.300 8.300 7.827 0.473 RESID 398 (Q): N 122.100 122.100 121.049 1.051 RESID 398 (Q): HA 4.190 4.190 4.150 0.040 RESID 398 (Q): C 174.800 174.800 175.959 -1.159 RESID 398 (Q): CA 55.200 55.200 57.557 -2.357 RESID 398 (Q): CB 28.900 28.900 28.460 0.440 RESID 398 (Q): H 8.540 8.540 8.095 0.445 RESID 399 (K): N 123.000 123.000 116.685 6.315 RESID 399 (K): HA 4.220 4.220 4.407 -0.187 RESID 399 (K): C 174.800 174.800 175.658 -0.858 RESID 399 (K): CA 55.600 55.600 55.951 -0.351 RESID 399 (K): CB 33.000 33.000 32.478 0.522 RESID 399 (K): H 8.180 8.180 8.206 -0.026 RESID 400 (E): N 122.000 122.000 118.700 3.300 RESID 400 (E): HA 4.430 4.430 4.836 -0.406 RESID 400 (E): C 176.400 176.400 175.785 0.615 RESID 400 (E): CA 55.400 55.400 54.594 0.806 RESID 400 (E): CB 31.400 31.400 34.005 -2.605 RESID 400 (E): H 8.350 8.350 7.676 0.674 RESID 401 (G): N 109.500 109.500 107.929 1.571 RESID 401 (G): C 171.500 171.500 174.078 -2.578 RESID 401 (G): CA 43.700 43.700 43.419 0.281 RESID 401 (G): H 9.050 9.050 8.650 0.400 RESID 402 (P): HA 4.420 4.420 4.515 -0.095 RESID 402 (P): C 173.900 173.900 176.504 -2.604 RESID 402 (P): CA 61.900 61.900 64.180 -2.280 RESID 402 (P): CB 32.200 32.200 32.404 -0.204 RESID 403 (E): N 119.600 119.600 117.900 1.700 RESID 403 (E): HA 3.960 3.960 4.281 -0.321 RESID 403 (E): C 177.300 177.300 175.321 1.979 RESID 403 (E): CA 58.100 58.100 57.889 0.211 RESID 403 (E): CB 29.000 29.000 29.871 -0.871 RESID 403 (E): H 8.420 8.420 8.376 0.044 RESID 404 (G): N 112.800 112.800 107.368 5.432 RESID 404 (G): C 173.300 173.300 173.681 -0.381 RESID 404 (G): CA 44.900 44.900 45.679 -0.779 RESID 404 (G): H 8.500 8.500 8.516 -0.016 RESID 405 (A): N 120.000 120.000 124.458 -4.458 RESID 405 (A): HA 4.550 4.550 4.280 0.270 RESID 405 (A): C 174.100 174.100 175.760 -1.660 RESID 405 (A): CA 50.500 50.500 51.664 -1.164 RESID 405 (A): CB 20.800 20.800 17.034 3.766 RESID 405 (A): H 8.360 8.360 8.233 0.127 RESID 406 (N): N 115.500 115.500 118.112 -2.612 RESID 406 (N): HA 5.190 5.190 5.446 -0.256 RESID 406 (N): C 172.900 172.900 174.000 -1.100 RESID 406 (N): CA 52.600 52.600 52.537 0.063 RESID 406 (N): CB 40.900 40.900 40.803 0.097 RESID 406 (N): H 7.690 7.690 8.123 -0.433 RESID 407 (L): N 123.400 123.400 123.860 -0.460 RESID 407 (L): HA 4.960 4.960 5.201 -0.241 RESID 407 (L): C 174.900 174.900 176.842 -1.942 RESID 407 (L): CA 53.100 53.100 53.717 -0.617 RESID 407 (L): CB 45.400 45.400 42.099 3.301 RESID 407 (L): H 9.290 9.290 8.422 0.868 RESID 408 (F): N 118.700 118.700 121.581 -2.881 RESID 408 (F): HA 5.300 5.300 5.329 -0.029 RESID 408 (F): C 174.200 174.200 174.500 -0.300 RESID 408 (F): CA 56.300 56.300 55.499 0.801 RESID 408 (F): CB 42.700 42.700 39.617 3.083 RESID 408 (F): H 9.150 9.150 7.556 1.594 RESID 409 (I): N 120.800 120.800 120.297 0.503 RESID 409 (I): HA 4.970 4.970 4.742 0.228 RESID 409 (I): C 173.900 173.900 175.114 -1.214 RESID 409 (I): CA 59.000 59.000 60.678 -1.677 RESID 409 (I): CB 40.400 40.400 40.351 0.049 RESID 409 (I): H 8.380 8.380 8.909 -0.529 RESID 410 (Y): N 123.200 123.200 124.508 -1.308 RESID 410 (Y): HA 4.940 4.940 5.048 -0.108 RESID 410 (Y): C 174.300 174.300 177.783 -3.483 RESID 410 (Y): CA 56.200 56.200 58.630 -2.430 RESID 410 (Y): CB 40.800 40.800 40.314 0.486 RESID 410 (Y): H 9.440 9.440 9.233 0.207 RESID 411 (H): N 112.100 112.100 119.396 -7.296 RESID 411 (H): HA 4.450 4.450 4.778 -0.328 RESID 411 (H): C 173.300 173.300 174.414 -1.114 RESID 411 (H): CA 55.900 55.900 54.477 1.423 RESID 411 (H): CB 26.200 26.200 27.308 -1.109 RESID 411 (H): H 8.580 8.580 8.634 -0.054 RESID 412 (L): N 115.100 115.100 124.400 -9.300 RESID 412 (L): HA 3.960 3.960 4.385 -0.425 RESID 412 (L): C 175.100 175.100 175.607 -0.507 RESID 412 (L): CA 52.400 52.400 53.917 -1.517 RESID 412 (L): CB 42.000 42.000 42.807 -0.807 RESID 412 (L): H 7.560 7.560 7.661 -0.101 RESID 413 (P): HA 4.270 4.270 4.679 -0.409 RESID 413 (P): C 177.600 177.600 176.993 0.607 RESID 413 (P): CA 62.300 62.300 62.827 -0.527 RESID 413 (P): CB 32.200 32.200 32.796 -0.596 RESID 414 (Q): N 125.500 125.500 115.472 10.028 RESID 414 (Q): HA 4.080 4.080 4.416 -0.336 RESID 414 (Q): C 175.400 175.400 175.548 -0.148 RESID 414 (Q): CA 57.000 57.000 56.875 0.125 RESID 414 (Q): CB 28.500 28.500 28.997 -0.496 RESID 414 (Q): H 9.170 9.170 8.554 0.616 RESID 415 (E): N 115.300 115.300 117.231 -1.931 RESID 415 (E): HA 4.260 4.260 4.439 -0.179 RESID 415 (E): C 176.700 176.700 174.760 1.940 RESID 415 (E): CA 58.700 58.700 55.577 3.123 RESID 415 (E): CB 28.300 28.300 30.019 -1.719 RESID 415 (E): H 9.390 9.390 8.388 1.002 RESID 416 (F): N 121.700 121.700 117.770 3.930 RESID 416 (F): HA 4.610 4.610 5.047 -0.437 RESID 416 (F): C 176.400 176.400 174.855 1.545 RESID 416 (F): CA 57.400 57.400 57.033 0.367 RESID 416 (F): CB 38.700 38.700 43.071 -4.371 RESID 416 (F): H 7.610 7.610 7.445 0.165 RESID 417 (G): N 113.000 113.000 107.721 5.279 RESID 417 (G): C 174.300 174.300 172.900 1.400 RESID 417 (G): CA 42.900 42.900 46.147 -3.247 RESID 417 (G): H 9.740 9.740 9.748 -0.008 RESID 418 (D): N 121.500 121.500 117.333 4.167 RESID 418 (D): HA 3.940 3.940 4.675 -0.735 RESID 418 (D): C 177.900 177.900 176.360 1.540 RESID 418 (D): CA 57.600 57.600 55.268 2.332 RESID 418 (D): CB 39.700 39.700 41.980 -2.280 RESID 418 (D): H 8.680 8.680 8.368 0.312 RESID 419 (Q): N 116.400 116.400 118.475 -2.075 RESID 419 (Q): HA 3.910 3.910 4.290 -0.380 RESID 419 (Q): C 177.600 177.600 175.500 2.100 RESID 419 (Q): CA 58.000 58.000 57.667 0.333 RESID 419 (Q): CB 27.400 27.400 28.509 -1.109 RESID 419 (Q): H 8.780 8.780 8.446 0.334 RESID 420 (D): N 117.500 117.500 116.694 0.806 RESID 420 (D): HA 4.010 4.010 4.733 -0.723 RESID 420 (D): C 178.000 178.000 177.631 0.369 RESID 420 (D): CA 56.700 56.700 53.645 3.054 RESID 420 (D): CB 39.800 39.800 40.798 -0.998 RESID 420 (D): H 7.210 7.210 8.449 -1.239 RESID 421 (I): N 117.000 117.000 121.625 -4.625 RESID 421 (I): HA 4.080 4.080 3.979 0.101 RESID 421 (I): C 176.500 176.500 176.711 -0.211 RESID 421 (I): CA 64.000 64.000 64.098 -0.098 RESID 421 (I): CB 37.300 37.300 37.842 -0.542 RESID 421 (I): H 7.610 7.610 7.799 -0.189 RESID 422 (L): N 123.200 123.200 117.155 6.045 RESID 422 (L): HA 3.760 3.760 4.102 -0.342 RESID 422 (L): C 177.800 177.800 176.735 1.065 RESID 422 (L): CA 58.600 58.600 56.482 2.118 RESID 422 (L): CB 41.200 41.200 41.580 -0.380 RESID 422 (L): H 7.870 7.870 7.613 0.257 RESID 423 (Q): N 115.600 115.600 115.205 0.395 RESID 423 (Q): HA 3.880 3.880 4.460 -0.580 RESID 423 (Q): C 177.800 177.800 175.435 2.365 RESID 423 (Q): CA 58.600 58.600 55.873 2.727 RESID 423 (Q): CB 27.900 27.900 29.610 -1.710 RESID 423 (Q): H 7.860 7.860 7.649 0.211 RESID 424 (M): N 115.500 115.500 118.325 -2.825 RESID 424 (M): HA 3.910 3.910 4.445 -0.535 RESID 424 (M): C 175.500 175.500 174.742 0.758 RESID 424 (M): CA 57.800 57.800 55.826 1.974 RESID 424 (M): CB 34.300 34.300 34.435 -0.135 RESID 424 (M): H 7.560 7.560 8.059 -0.499 RESID 425 (F): N 112.300 112.300 115.589 -3.289 RESID 425 (F): HA 4.700 4.700 4.775 -0.075 RESID 425 (F): C 177.300 177.300 176.931 0.369 RESID 425 (F): CA 59.900 59.900 58.895 1.005 RESID 425 (F): CB 38.500 38.500 40.741 -2.241 RESID 425 (F): H 7.680 7.680 8.566 -0.886 RESID 426 (M): N 127.400 127.400 117.395 10.005 RESID 426 (M): HA 4.630 4.630 4.499 0.131 RESID 426 (M): C 173.800 173.800 175.237 -1.437 RESID 426 (M): CA 59.100 59.100 55.768 3.332 RESID 426 (M): CB 31.800 31.800 30.198 1.602 RESID 426 (M): H 8.540 8.540 7.979 0.561 RESID 427 (P): HA 4.010 4.010 4.388 -0.378 RESID 427 (P): C 176.800 176.800 176.301 0.499 RESID 427 (P): CA 65.200 65.200 63.852 1.348 RESID 427 (P): CB 30.600 30.600 31.126 -0.526 RESID 428 (F): N 110.000 110.000 117.756 -7.756 RESID 428 (F): HA 4.270 4.270 4.666 -0.396 RESID 428 (F): C 174.600 174.600 176.470 -1.870 RESID 428 (F): CA 57.700 57.700 58.358 -0.658 RESID 428 (F): CB 38.000 38.000 40.333 -2.333 RESID 428 (F): H 6.560 6.560 7.299 -0.739 RESID 429 (G): N 105.500 105.500 105.959 -0.459 RESID 429 (G): C 170.100 170.100 172.867 -2.767 RESID 429 (G): CA 44.400 44.400 45.093 -0.693 RESID 429 (G): H 7.650 7.650 7.698 -0.048 RESID 430 (N): N 117.400 117.400 116.287 1.113 RESID 430 (N): HA 4.630 4.630 4.272 0.358 RESID 430 (N): C 173.200 173.200 173.086 0.114 RESID 430 (N): CA 52.600 52.600 53.873 -1.273 RESID 430 (N): CB 37.200 37.200 39.108 -1.908 RESID 430 (N): H 9.020 9.020 7.454 1.566 RESID 431 (V): N 128.000 128.000 115.625 12.375 RESID 431 (V): HA 3.750 3.750 4.312 -0.562 RESID 431 (V): C 176.400 176.400 174.163 2.237 RESID 431 (V): CA 61.800 61.800 60.416 1.384 RESID 431 (V): CB 31.900 31.900 35.254 -3.354 RESID 431 (V): H 8.480 8.480 8.144 0.336 RESID 432 (I): N 128.000 128.000 117.965 10.035 RESID 432 (I): HA 3.920 3.920 4.370 -0.450 RESID 432 (I): C 176.100 176.100 176.313 -0.213 RESID 432 (I): CA 62.500 62.500 61.910 0.590 RESID 432 (I): CB 37.400 37.400 39.158 -1.758 RESID 432 (I): H 8.840 8.840 7.867 0.973 RESID 433 (S): N 113.600 113.600 114.819 -1.219 RESID 433 (S): HA 4.440 4.440 4.425 0.015 RESID 433 (S): C 171.000 171.000 173.350 -2.350 RESID 433 (S): CA 57.300 57.300 57.990 -0.690 RESID 433 (S): CB 65.200 65.200 63.976 1.224 RESID 433 (S): H 7.280 7.280 7.726 -0.446 RESID 434 (A): N 125.700 125.700 123.530 2.170 RESID 434 (A): HA 4.910 4.910 3.885 1.025 RESID 434 (A): C 174.600 174.600 175.768 -1.168 RESID 434 (A): CA 51.000 51.000 52.849 -1.849 RESID 434 (A): CB 21.200 21.200 18.693 2.507 RESID 434 (A): H 8.270 8.270 7.926 0.344 RESID 435 (K): N 120.900 120.900 122.138 -1.238 RESID 435 (K): HA 4.470 4.470 4.488 -0.018 RESID 435 (K): C 173.800 173.800 174.667 -0.867 RESID 435 (K): CA 53.700 53.700 55.401 -1.701 RESID 435 (K): CB 36.400 36.400 36.448 -0.048 RESID 435 (K): H 8.490 8.490 8.083 0.407 RESID 436 (V): N 122.200 122.200 120.618 1.582 RESID 436 (V): HA 3.920 3.920 4.258 -0.338 RESID 436 (V): C 175.100 175.100 174.906 0.194 RESID 436 (V): CA 63.600 63.600 61.123 2.477 RESID 436 (V): CB 33.500 33.500 31.922 1.578 RESID 436 (V): H 8.390 8.390 8.438 -0.048 RESID 437 (F): N 125.900 125.900 117.063 8.837 RESID 437 (F): HA 4.400 4.400 4.144 0.256 RESID 437 (F): C 173.600 173.600 175.550 -1.950 RESID 437 (F): CA 57.700 57.700 58.636 -0.937 RESID 437 (F): CB 39.000 39.000 37.869 1.131 RESID 437 (F): H 8.250 8.250 7.650 0.600 RESID 438 (I): N 121.900 121.900 117.481 4.419 RESID 438 (I): HA 4.460 4.460 3.731 0.729 RESID 438 (I): C 175.700 175.700 175.447 0.253 RESID 438 (I): CA 58.300 58.300 62.911 -4.611 RESID 438 (I): CB 39.700 39.700 37.492 2.208 RESID 438 (I): H 8.520 8.520 8.669 -0.149 RESID 439 (D): N 126.500 126.500 117.174 9.326 RESID 439 (D): HA 4.580 4.580 4.228 0.352 RESID 439 (D): C 176.300 176.300 176.294 0.006 RESID 439 (D): CA 53.600 53.600 55.531 -1.931 RESID 439 (D): CB 42.300 42.300 40.022 2.278 RESID 439 (D): H 8.730 8.730 8.553 0.177 RESID 440 (K): N 127.300 127.300 114.262 13.038 RESID 440 (K): HA 4.070 4.070 3.756 0.314 RESID 440 (K): C 176.900 176.900 176.304 0.596 RESID 440 (K): CA 57.800 57.800 58.585 -0.785 RESID 440 (K): CB 32.100 32.100 31.003 1.097 RESID 440 (K): H 8.930 8.930 7.957 0.973 RESID 441 (Q): N 117.400 117.400 115.700 1.700 RESID 441 (Q): HA 4.230 4.230 4.359 -0.129 RESID 441 (Q): C 177.200 177.200 176.316 0.884 RESID 441 (Q): CA 57.600 57.600 55.847 1.753 RESID 441 (Q): CB 28.800 28.800 30.590 -1.790 RESID 441 (Q): H 8.650 8.650 7.471 1.179 RESID 442 (T): N 107.300 107.300 112.727 -5.427 RESID 442 (T): HA 4.290 4.290 4.262 0.028 RESID 442 (T): C 175.100 175.100 175.417 -0.317 RESID 442 (T): CA 61.200 61.200 62.772 -1.571 RESID 442 (T): CB 70.300 70.300 69.139 1.161 RESID 442 (T): H 7.830 7.830 8.040 -0.210 RESID 443 (N): N 117.300 117.300 118.379 -1.079 RESID 443 (N): HA 4.300 4.300 4.428 -0.128 RESID 443 (N): C 173.400 173.400 174.403 -1.003 RESID 443 (N): CA 54.300 54.300 53.874 0.426 RESID 443 (N): CB 37.600 37.600 37.315 0.285 RESID 443 (N): H 8.470 8.470 8.006 0.464 RESID 444 (L): N 118.000 118.000 118.772 -0.772 RESID 444 (L): HA 4.560 4.560 4.322 0.238 RESID 444 (L): C 176.700 176.700 176.065 0.635 RESID 444 (L): CA 53.300 53.300 55.342 -2.042 RESID 444 (L): CB 43.500 43.500 42.997 0.503 RESID 444 (L): H 7.660 7.660 7.689 -0.029 RESID 445 (S): N 115.500 115.500 113.722 1.778 RESID 445 (S): HA 4.460 4.460 4.773 -0.313 RESID 445 (S): C 176.500 176.500 173.310 3.190 RESID 445 (S): CA 57.900 57.900 57.114 0.786 RESID 445 (S): CB 63.500 63.500 65.227 -1.727 RESID 445 (S): H 8.840 8.840 8.228 0.612 RESID 446 (K): N 125.200 125.200 122.579 2.621 RESID 446 (K): HA 4.500 4.500 4.010 0.490 RESID 446 (K): C 176.100 176.100 174.431 1.669 RESID 446 (K): CA 56.300 56.300 56.647 -0.347 RESID 446 (K): CB 32.200 32.200 33.261 -1.061 RESID 446 (K): H 9.230 9.230 7.692 1.538 RESID 447 (C): N 113.000 113.000 112.808 0.192 RESID 447 (C): C 172.500 172.500 172.868 -0.368 RESID 447 (C): CA 60.400 60.400 59.293 1.107 RESID 447 (C): CB 24.900 24.900 25.607 -0.707 RESID 447 (C): H 10.020 10.020 6.584 3.436 RESID 448 (F): N 115.200 115.200 113.520 1.680 RESID 448 (F): HA 5.340 5.340 4.816 0.524 RESID 448 (F): C 172.400 172.400 174.303 -1.903 RESID 448 (F): CA 54.700 54.700 55.791 -1.091 RESID 448 (F): CB 42.000 42.000 39.998 2.002 RESID 448 (F): H 7.810 7.810 6.660 1.150 RESID 449 (G): N 107.700 107.700 107.276 0.424 RESID 449 (G): C 170.100 170.100 172.515 -2.415 RESID 449 (G): CA 45.200 45.200 43.538 1.662 RESID 449 (G): H 9.310 9.310 8.990 0.320 RESID 450 (F): N 119.900 119.900 114.562 5.338 RESID 450 (F): HA 5.430 5.430 5.344 0.086 RESID 450 (F): C 172.800 172.800 172.909 -0.109 RESID 450 (F): CA 55.000 55.000 57.117 -2.117 RESID 450 (F): CB 43.600 43.600 40.548 3.052 RESID 450 (F): H 8.760 8.760 8.748 0.012 RESID 451 (V): N 123.800 123.800 119.333 4.467 RESID 451 (V): HA 4.290 4.290 4.112 0.178 RESID 451 (V): C 172.400 172.400 175.987 -3.587 RESID 451 (V): CA 59.800 59.800 60.906 -1.106 RESID 451 (V): CB 36.100 36.100 34.966 1.134 RESID 451 (V): H 7.930 7.930 8.705 -0.775 RESID 452 (S): N 119.600 119.600 124.447 -4.847 RESID 452 (S): HA 5.120 5.120 4.849 0.271 RESID 452 (S): C 173.200 173.200 173.994 -0.794 RESID 452 (S): CA 55.700 55.700 58.065 -2.365 RESID 452 (S): CB 66.100 66.100 61.984 4.115 RESID 452 (S): H 8.540 8.540 8.685 -0.145 RESID 453 (Y): N 121.400 121.400 124.878 -3.478 RESID 453 (Y): HA 5.380 5.380 4.364 1.016 RESID 453 (Y): C 173.600 173.600 176.783 -3.183 RESID 453 (Y): CA 56.500 56.500 60.356 -3.856 RESID 453 (Y): CB 42.200 42.200 39.783 2.417 RESID 453 (Y): H 8.380 8.380 7.996 0.384 RESID 454 (D): N 113.300 113.300 124.533 -11.233 RESID 454 (D): HA 4.490 4.490 4.317 0.173 RESID 454 (D): C 176.100 176.100 175.537 0.563 RESID 454 (D): CA 52.800 52.800 56.830 -4.030 RESID 454 (D): CB 40.400 40.400 41.645 -1.245 RESID 454 (D): H 7.860 7.860 8.158 -0.298 RESID 455 (N): N 113.800 113.800 112.412 1.388 RESID 455 (N): HA 5.050 5.050 5.014 0.036 RESID 455 (N): C 173.100 173.100 173.949 -0.849 RESID 455 (N): CA 50.700 50.700 52.301 -1.601 RESID 455 (N): CB 41.100 41.100 39.739 1.361 RESID 455 (N): H 7.200 7.200 8.400 -1.200 RESID 456 (P): HA 4.170 4.170 4.400 -0.230 RESID 456 (P): C 177.300 177.300 176.775 0.525 RESID 456 (P): CA 64.200 64.200 64.772 -0.572 RESID 456 (P): CB 32.300 32.300 31.934 0.366 RESID 457 (V): N 120.900 120.900 109.200 11.700 RESID 457 (V): HA 3.620 3.620 4.392 -0.772 RESID 457 (V): C 179.000 179.000 175.962 3.038 RESID 457 (V): CA 65.900 65.900 62.349 3.551 RESID 457 (V): CB 30.800 30.800 31.384 -0.584 RESID 457 (V): H 8.120 8.120 7.655 0.465 RESID 458 (S): N 117.800 117.800 116.239 1.561 RESID 458 (S): HA 3.940 3.940 4.646 -0.706 RESID 458 (S): C 173.600 173.600 174.927 -1.327 RESID 458 (S): CA 61.100 61.100 59.251 1.849 RESID 458 (S): CB 62.400 62.400 65.266 -2.866 RESID 458 (S): H 7.830 7.830 7.728 0.102 RESID 459 (A): N 120.000 120.000 124.328 -4.328 RESID 459 (A): HA 3.750 3.750 3.170 0.580 RESID 459 (A): C 178.100 178.100 177.974 0.126 RESID 459 (A): CA 54.500 54.500 53.670 0.830 RESID 459 (A): CB 17.900 17.900 18.053 -0.153 RESID 459 (A): H 6.370 6.370 7.482 -1.112 RESID 460 (Q): N 116.100 116.100 116.771 -0.671 RESID 460 (Q): HA 3.830 3.830 4.008 -0.178 RESID 460 (Q): C 178.000 178.000 176.630 1.370 RESID 460 (Q): CA 58.500 58.500 57.776 0.724 RESID 460 (Q): CB 27.400 27.400 27.794 -0.394 RESID 460 (Q): H 7.710 7.710 8.537 -0.827 RESID 461 (A): N 122.800 122.800 118.698 4.102 RESID 461 (A): HA 3.960 3.960 4.310 -0.350 RESID 461 (A): C 179.500 179.500 177.313 2.187 RESID 461 (A): CA 54.500 54.500 52.843 1.657 RESID 461 (A): CB 17.500 17.500 19.086 -1.586 RESID 461 (A): H 7.880 7.880 7.440 0.440 RESID 462 (A): N 121.400 121.400 119.291 2.109 RESID 462 (A): HA 2.400 2.400 3.755 -1.355 RESID 462 (A): C 179.400 179.400 177.731 1.669 RESID 462 (A): CA 54.100 54.100 52.742 1.358 RESID 462 (A): CB 18.700 18.700 20.566 -1.865 RESID 462 (A): H 7.860 7.860 7.469 0.391 RESID 463 (I): N 118.600 118.600 117.912 0.688 RESID 463 (I): HA 3.240 3.240 3.859 -0.619 RESID 463 (I): C 177.500 177.500 175.920 1.580 RESID 463 (I): CA 66.000 66.000 61.815 4.185 RESID 463 (I): CB 38.300 38.300 38.041 0.259 RESID 463 (I): H 8.090 8.090 7.791 0.299 RESID 464 (Q): N 117.000 117.000 115.862 1.138 RESID 464 (Q): HA 3.870 3.870 4.340 -0.470 RESID 464 (Q): C 177.700 177.700 175.122 2.578 RESID 464 (Q): CA 58.200 58.200 55.276 2.924 RESID 464 (Q): CB 27.900 27.900 29.131 -1.231 RESID 464 (Q): H 7.780 7.780 8.031 -0.251 RESID 465 (A): N 117.200 117.200 119.521 -2.321 RESID 465 (A): HA 4.230 4.230 4.345 -0.115 RESID 465 (A): C 179.200 179.200 176.537 2.663 RESID 465 (A): CA 53.800 53.800 52.666 1.134 RESID 465 (A): CB 21.100 21.100 19.580 1.520 RESID 465 (A): H 7.540 7.540 7.066 0.474 RESID 466 (M): N 110.800 110.800 117.524 -6.724 RESID 466 (M): HA 4.820 4.820 4.733 0.087 RESID 466 (M): C 177.600 177.600 176.749 0.851 RESID 466 (M): CA 53.300 53.300 56.489 -3.189 RESID 466 (M): CB 31.600 31.600 34.434 -2.833 RESID 466 (M): H 8.230 8.230 7.725 0.505 RESID 467 (N): N 119.100 119.100 120.313 -1.213 RESID 467 (N): HA 4.490 4.490 4.604 -0.114 RESID 467 (N): C 176.300 176.300 175.604 0.696 RESID 467 (N): CA 56.200 56.200 54.431 1.769 RESID 467 (N): CB 38.200 38.200 38.912 -0.712 RESID 467 (N): H 8.560 8.560 7.999 0.561 RESID 468 (G): N 117.900 117.900 104.639 13.261 RESID 468 (G): C 172.800 172.800 173.580 -0.780 RESID 468 (G): CA 45.300 45.300 44.476 0.824 RESID 468 (G): H 8.930 8.930 8.230 0.700 RESID 469 (F): N 123.300 123.300 120.428 2.872 RESID 469 (F): HA 4.190 4.190 4.708 -0.518 RESID 469 (F): C 174.400 174.400 173.612 0.788 RESID 469 (F): CA 58.700 58.700 57.052 1.648 RESID 469 (F): CB 40.600 40.600 41.757 -1.157 RESID 469 (F): H 7.950 7.950 7.435 0.515 RESID 470 (Q): N 129.200 129.200 125.264 3.936 RESID 470 (Q): HA 4.590 4.590 4.196 0.394 RESID 470 (Q): C 174.100 174.100 174.266 -0.166 RESID 470 (Q): CA 55.500 55.500 55.395 0.105 RESID 470 (Q): CB 28.800 28.800 29.570 -0.770 RESID 470 (Q): H 8.330 8.330 8.190 0.140 RESID 471 (I): N 126.300 126.300 124.333 1.967 RESID 471 (I): HA 4.170 4.170 4.139 0.031 RESID 471 (I): C 175.400 175.400 175.114 0.286 RESID 471 (I): CA 59.600 59.600 60.421 -0.821 RESID 471 (I): CB 39.100 39.100 40.378 -1.278 RESID 471 (I): H 8.440 8.440 8.449 -0.009 RESID 472 (G): N 117.500 117.500 116.786 0.714 RESID 472 (G): C 174.700 174.700 174.353 0.347 RESID 472 (G): CA 46.500 46.500 45.934 0.566 RESID 472 (G): H 8.980 8.980 8.616 0.364 RESID 473 (M): N 124.100 124.100 120.483 3.617 RESID 473 (M): HA 4.380 4.380 4.575 -0.195 RESID 473 (M): C 175.700 175.700 175.319 0.381 RESID 473 (M): CA 55.000 55.000 56.081 -1.081 RESID 473 (M): CB 32.900 32.900 32.474 0.426 RESID 473 (M): H 9.070 9.070 8.120 0.950 RESID 474 (K): N 118.700 118.700 118.058 0.642 RESID 474 (K): HA 4.480 4.480 4.622 -0.141 RESID 474 (K): C 174.300 174.300 176.297 -1.997 RESID 474 (K): CA 54.600 54.600 54.877 -0.278 RESID 474 (K): CB 35.100 35.100 35.513 -0.413 RESID 474 (K): H 7.770 7.770 7.388 0.382 RESID 475 (R): N 119.600 119.600 119.369 0.231 RESID 475 (R): HA 4.800 4.800 4.386 0.414 RESID 475 (R): C 175.700 175.700 175.220 0.480 RESID 475 (R): CA 54.000 54.000 55.787 -1.787 RESID 475 (R): CB 31.300 31.300 30.055 1.245 RESID 475 (R): H 8.350 8.350 8.825 -0.475 RESID 476 (L): N 123.500 123.500 119.020 4.480 RESID 476 (L): HA 4.430 4.430 4.142 0.288 RESID 476 (L): C 177.600 177.600 174.920 2.680 RESID 476 (L): CA 55.500 55.500 55.989 -0.489 RESID 476 (L): CB 42.800 42.800 42.031 0.769 RESID 476 (L): H 9.130 9.130 8.193 0.937 RESID 477 (K): N 123.200 123.200 123.919 -0.719 RESID 477 (K): HA 5.160 5.160 4.919 0.241 RESID 477 (K): C 174.100 174.100 174.741 -0.641 RESID 477 (K): CA 54.500 54.500 54.685 -0.185 RESID 477 (K): CB 34.900 34.900 34.577 0.323 RESID 477 (K): H 8.090 8.090 8.404 -0.314 RESID 478 (V): N 127.100 127.100 122.381 4.719 RESID 478 (V): HA 4.900 4.900 4.871 0.029 RESID 478 (V): C 173.700 173.700 173.796 -0.096 RESID 478 (V): CA 61.000 61.000 59.953 1.047 RESID 478 (V): CB 33.700 33.700 34.772 -1.072 RESID 478 (V): H 8.820 8.820 8.351 0.469 RESID 479 (Q): N 123.600 123.600 122.345 1.255 RESID 479 (Q): HA 4.810 4.810 4.525 0.285 RESID 479 (Q): C 173.600 173.600 172.992 0.608 RESID 479 (Q): CA 53.200 53.200 53.722 -0.522 RESID 479 (Q): CB 33.500 33.500 32.995 0.506 RESID 479 (Q): H 9.130 9.130 7.803 1.327 RESID 480 (L): N 123.200 123.200 121.385 1.815 RESID 480 (L): HA 4.440 4.440 4.806 -0.366 RESID 480 (L): C 177.100 177.100 176.125 0.975 RESID 480 (L): CA 54.600 54.600 54.036 0.563 RESID 480 (L): CB 42.400 42.400 44.526 -2.126 RESID 480 (L): H 8.840 8.840 8.185 0.655 RESID 481 (K): N 124.500 124.500 127.033 -2.533 RESID 481 (K): HA 4.310 4.310 4.193 0.117 RESID 481 (K): C 175.200 175.200 174.767 0.433 RESID 481 (K): CA 56.700 56.700 57.812 -1.112 RESID 481 (K): CB 33.100 33.100 30.895 2.205 RESID 481 (K): H 8.400 8.400 8.573 -0.173 RESID 482 (R): N 126.600 126.600 120.346 6.254 RESID 482 (R): HA 4.350 4.350 4.551 -0.201 RESID 482 (R): C 175.800 175.800 175.288 0.512 RESID 482 (R): CA 55.600 55.600 56.084 -0.484 RESID 482 (R): CB 31.100 31.100 30.187 0.913 RESID 482 (R): H 8.770 8.770 8.663 0.107 RESID 483 (S): N 118.100 118.100 114.752 3.348 RESID 483 (S): HA 4.400 4.400 4.343 0.057 RESID 483 (S): C 174.200 174.200 174.516 -0.316 RESID 483 (S): CA 58.000 58.000 57.879 0.121 RESID 483 (S): CB 63.500 63.500 63.919 -0.419 RESID 483 (S): H 8.610 8.610 7.815 0.795 RESID 484 (K): N 123.000 123.000 121.584 1.416 RESID 484 (K): HA 4.210 4.210 4.022 0.188 RESID 484 (K): C 175.900 175.900 176.312 -0.412 RESID 484 (K): CA 56.300 56.300 56.638 -0.338 RESID 484 (K): CB 32.500 32.500 30.788 1.712 RESID 484 (K): H 8.560 8.560 8.499 0.061 RESID 485 (N): N 119.600 119.600 117.778 1.822 RESID 485 (N): HA 4.600 4.600 4.462 0.138 RESID 485 (N): C 174.400 174.400 175.994 -1.594 RESID 485 (N): CA 52.900 52.900 54.933 -2.033 RESID 485 (N): CB 38.400 38.400 39.041 -0.641 RESID 485 (N): H 8.560 8.560 8.081 0.479 RESID 486 (D): N 121.100 121.100 116.612 4.488 RESID 486 (D): HA 4.520 4.520 4.546 -0.026 RESID 486 (D): C 175.700 175.700 174.398 1.302 RESID 486 (D): CA 54.000 54.000 55.366 -1.366 RESID 486 (D): CB 40.800 40.800 39.812 0.988 RESID 486 (D): H 8.250 8.250 8.875 -0.625 RESID 487 (S): N 115.400 115.400 114.311 1.089 RESID 487 (S): HA 4.310 4.310 4.624 -0.314 RESID 487 (S): C 172.800 172.800 173.672 -0.872 RESID 487 (S): CA 57.700 57.700 57.187 0.513 RESID 487 (S): CB 63.600 63.600 66.793 -3.193 RESID 487 (S): H 8.090 8.090 7.949 0.141 RESID 488 (K): N 122.300 122.300 121.529 0.771 RESID 488 (K): HA 4.050 4.050 4.239 -0.189 RESID 488 (K): C 174.500 174.500 174.681 -0.181 RESID 488 (K): CA 54.000 54.000 54.851 -0.851 RESID 488 (K): CB 32.400 32.400 31.531 0.869 RESID 488 (K): H 8.090 8.090 8.317 -0.227 RESID 489 (P): HA 4.280 4.280 4.406 -0.126 RESID 489 (P): C 175.000 175.000 174.685 0.315 RESID 489 (P): CA 63.200 63.200 62.647 0.553 RESID 489 (P): CB 31.100 31.100 32.137 -1.037 N HA C CA CB H RESID 396 (H): -0.155 -0.298 -0.189 -2.502 1.613 -0.599 RESID 397 (M): 1.604 -0.379 -0.708 0.096 -1.242 0.473 RESID 398 (Q): 1.051 0.040 -1.159 -2.357 0.440 0.445 RESID 399 (K): 6.315 -0.187 -0.858 -0.351 0.522 -0.026 RESID 400 (E): 3.300 -0.406 0.615 0.806 -2.605 0.674 RESID 401 (G): 1.571 ----- -2.578 0.281 ----- 0.400 RESID 402 (P): ----- -0.095 -2.604 -2.280 -0.204 ----- RESID 403 (E): 1.700 -0.321 1.979 0.211 -0.871 0.044 RESID 404 (G): 5.432 ----- -0.381 -0.779 ----- -0.016 RESID 405 (A): -4.458 0.270 -1.660 -1.164 3.766 0.127 RESID 406 (N): -2.612 -0.256 -1.100 0.063 0.097 -0.433 RESID 407 (L): -0.460 -0.241 -1.942 -0.617 3.301 0.868 RESID 408 (F): -2.881 -0.029 -0.300 0.801 3.083 1.594 RESID 409 (I): 0.503 0.228 -1.214 -1.677 0.049 -0.529 RESID 410 (Y): -1.308 -0.108 -3.483 -2.430 0.486 0.207 RESID 411 (H): -7.296 -0.328 -1.114 1.423 -1.109 -0.054 RESID 412 (L): -9.300 -0.425 -0.507 -1.517 -0.807 -0.101 RESID 413 (P): ----- -0.409 0.607 -0.527 -0.596 ----- RESID 414 (Q): 10.028 -0.336 -0.148 0.125 -0.496 0.616 RESID 415 (E): -1.931 -0.179 1.940 3.123 -1.719 1.002 RESID 416 (F): 3.930 -0.437 1.545 0.367 -4.371 0.165 RESID 417 (G): 5.279 ----- 1.400 -3.247 ----- -0.008 RESID 418 (D): 4.167 -0.735 1.540 2.332 -2.280 0.312 RESID 419 (Q): -2.075 -0.380 2.100 0.333 -1.109 0.334 RESID 420 (D): 0.806 -0.723 0.369 3.054 -0.998 -1.239 RESID 421 (I): -4.625 0.101 -0.211 -0.098 -0.542 -0.189 RESID 422 (L): 6.045 -0.342 1.065 2.118 -0.380 0.257 RESID 423 (Q): 0.395 -0.580 2.365 2.727 -1.710 0.211 RESID 424 (M): -2.825 -0.535 0.758 1.974 -0.135 -0.499 RESID 425 (F): -3.289 -0.075 0.369 1.005 -2.241 -0.886 RESID 426 (M): 10.005 0.131 -1.437 3.332 1.602 0.561 RESID 427 (P): ----- -0.378 0.499 1.348 -0.526 ----- RESID 428 (F): -7.756 -0.396 -1.870 -0.658 -2.333 -0.739 RESID 429 (G): -0.459 ----- -2.767 -0.693 ----- -0.048 RESID 430 (N): 1.113 0.358 0.114 -1.273 -1.908 1.566 RESID 431 (V): 12.375 -0.562 2.237 1.384 -3.354 0.336 RESID 432 (I): 10.035 -0.450 -0.213 0.590 -1.758 0.973 RESID 433 (S): -1.219 0.015 -2.350 -0.690 1.224 -0.446 RESID 434 (A): 2.170 1.025 -1.168 -1.849 2.507 0.344 RESID 435 (K): -1.238 -0.018 -0.867 -1.701 -0.048 0.407 RESID 436 (V): 1.582 -0.338 0.194 2.477 1.578 -0.048 RESID 437 (F): 8.837 0.256 -1.950 -0.937 1.131 0.600 RESID 438 (I): 4.419 0.729 0.253 -4.611 2.208 -0.149 RESID 439 (D): 9.326 0.352 0.006 -1.931 2.278 0.177 RESID 440 (K): 13.038 0.314 0.596 -0.785 1.097 0.973 RESID 441 (Q): 1.700 -0.129 0.884 1.753 -1.790 1.179 RESID 442 (T): -5.427 0.028 -0.317 -1.571 1.161 -0.210 RESID 443 (N): -1.079 -0.128 -1.003 0.426 0.285 0.464 RESID 444 (L): -0.772 0.238 0.635 -2.042 0.503 -0.029 RESID 445 (S): 1.778 -0.313 3.190 0.786 -1.727 0.612 RESID 446 (K): 2.621 0.490 1.669 -0.347 -1.061 1.538 RESID 447 (C): 0.192 ----- -0.368 1.107 -0.707 3.436 RESID 448 (F): 1.680 0.524 -1.903 -1.091 2.002 1.150 RESID 449 (G): 0.424 ----- -2.415 1.662 ----- 0.320 RESID 450 (F): 5.338 0.086 -0.109 -2.117 3.052 0.012 RESID 451 (V): 4.467 0.178 -3.587 -1.106 1.134 -0.775 RESID 452 (S): -4.847 0.271 -0.794 -2.365 4.115 -0.145 RESID 453 (Y): -3.478 1.016 -3.183 -3.856 2.417 0.384 RESID 454 (D): -11.233 0.173 0.563 -4.030 -1.245 -0.298 RESID 455 (N): 1.388 0.036 -0.849 -1.601 1.361 -1.200 RESID 456 (P): ----- -0.230 0.525 -0.572 0.366 ----- RESID 457 (V): 11.700 -0.772 3.038 3.551 -0.584 0.465 RESID 458 (S): 1.561 -0.706 -1.327 1.849 -2.866 0.102 RESID 459 (A): -4.328 0.580 0.126 0.830 -0.153 -1.112 RESID 460 (Q): -0.671 -0.178 1.370 0.724 -0.394 -0.827 RESID 461 (A): 4.102 -0.350 2.187 1.657 -1.586 0.440 RESID 462 (A): 2.109 -1.355 1.669 1.358 -1.865 0.391 RESID 463 (I): 0.688 -0.619 1.580 4.185 0.259 0.299 RESID 464 (Q): 1.138 -0.470 2.578 2.924 -1.231 -0.251 RESID 465 (A): -2.321 -0.115 2.663 1.134 1.520 0.474 RESID 466 (M): -6.724 0.087 0.851 -3.189 -2.833 0.505 RESID 467 (N): -1.213 -0.114 0.696 1.769 -0.712 0.561 RESID 468 (G): 13.261 ----- -0.780 0.824 ----- 0.700 RESID 469 (F): 2.872 -0.518 0.788 1.648 -1.157 0.515 RESID 470 (Q): 3.936 0.394 -0.166 0.105 -0.770 0.140 RESID 471 (I): 1.967 0.031 0.286 -0.821 -1.278 -0.009 RESID 472 (G): 0.714 ----- 0.347 0.566 ----- 0.364 RESID 473 (M): 3.617 -0.195 0.381 -1.081 0.426 0.950 RESID 474 (K): 0.642 -0.141 -1.997 -0.278 -0.413 0.382 RESID 475 (R): 0.231 0.414 0.480 -1.787 1.245 -0.475 RESID 476 (L): 4.480 0.288 2.680 -0.489 0.769 0.937 RESID 477 (K): -0.719 0.241 -0.641 -0.185 0.323 -0.314 RESID 478 (V): 4.719 0.029 -0.096 1.047 -1.072 0.469 RESID 479 (Q): 1.255 0.285 0.608 -0.522 0.506 1.327 RESID 480 (L): 1.815 -0.366 0.975 0.563 -2.126 0.655 RESID 481 (K): -2.533 0.117 0.433 -1.112 2.205 -0.173 RESID 482 (R): 6.254 -0.201 0.512 -0.484 0.913 0.107 RESID 483 (S): 3.348 0.057 -0.316 0.121 -0.419 0.795 RESID 484 (K): 1.416 0.188 -0.412 -0.338 1.712 0.061 RESID 485 (N): 1.822 0.138 -1.594 -2.033 -0.641 0.479 RESID 486 (D): 4.488 -0.026 1.302 -1.366 0.988 -0.625 RESID 487 (S): 1.089 -0.314 -0.872 0.513 -3.193 0.141 RESID 488 (K): 0.771 -0.189 -0.181 -0.851 0.869 -0.227 RESID 489 (P): ----- -0.126 0.315 0.553 -1.037 ----- DATA CS_STAT_INFO N RMS: 4.872 ppm Count: 90 Average Difference: -1.403 +/- 4.692 ppm DATA CS_STAT_INFO HA RMS: 0.414 ppm Count: 101 Average Difference: 0.105 +/- 0.402 ppm DATA CS_STAT_INFO C RMS: 1.472 ppm Count: 95 Average Difference: 0.010 +/- 1.479 ppm DATA CS_STAT_INFO CA RMS: 1.738 ppm Count: 95 Average Difference: 0.089 +/- 1.745 ppm DATA CS_STAT_INFO CB RMS: 1.683 ppm Count: 88 Average Difference: 0.113 +/- 1.688 ppm DATA CS_STAT_INFO HN RMS: 0.716 ppm Count: 90 Average Difference: -0.234 +/- 0.681 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 395 (S): N 115.500 115.500 114.939 0.561 RESID 395 (S): HA 4.300 4.300 4.635 -0.335 RESID 395 (S): C 173.900 173.900 173.767 0.133 RESID 395 (S): CA 57.900 57.900 57.717 0.183 RESID 395 (S): CB 63.400 63.400 64.471 -1.071 RESID 395 (S): H 8.200 8.200 8.117 0.083 RESID 396 (H): N 123.500 123.500 119.166 4.334 RESID 396 (H): HA 4.560 4.560 4.650 -0.090 RESID 396 (H): C 174.100 174.100 174.422 -0.322 RESID 396 (H): CA 53.700 53.700 55.928 -2.228 RESID 396 (H): CB 32.200 32.200 30.568 1.632 RESID 396 (H): H 8.120 8.120 8.773 -0.653 RESID 397 (M): N 121.200 121.200 118.010 3.190 RESID 397 (M): HA 4.320 4.320 4.121 0.199 RESID 397 (M): C 175.400 175.400 175.850 -0.450 RESID 397 (M): CA 55.000 55.000 56.284 -1.284 RESID 397 (M): CB 32.500 32.500 31.636 0.864 RESID 397 (M): H 8.300 8.300 8.069 0.231 RESID 398 (Q): N 122.100 122.100 117.553 4.547 RESID 398 (Q): HA 4.190 4.190 4.450 -0.260 RESID 398 (Q): C 174.800 174.800 176.793 -1.993 RESID 398 (Q): CA 55.200 55.200 56.097 -0.897 RESID 398 (Q): CB 28.900 28.900 29.848 -0.948 RESID 398 (Q): H 8.540 8.540 8.650 -0.110 RESID 399 (K): N 123.000 123.000 120.059 2.941 RESID 399 (K): HA 4.220 4.220 4.372 -0.152 RESID 399 (K): C 174.800 174.800 176.661 -1.861 RESID 399 (K): CA 55.600 55.600 56.733 -1.133 RESID 399 (K): CB 33.000 33.000 32.343 0.657 RESID 399 (K): H 8.180 8.180 8.424 -0.244 RESID 400 (E): N 122.000 122.000 116.880 5.120 RESID 400 (E): HA 4.430 4.430 4.652 -0.222 RESID 400 (E): C 176.400 176.400 175.440 0.960 RESID 400 (E): CA 55.400 55.400 55.499 -0.099 RESID 400 (E): CB 31.400 31.400 30.620 0.780 RESID 400 (E): H 8.350 8.350 8.233 0.117 RESID 401 (G): N 109.500 109.500 109.311 0.189 RESID 401 (G): C 171.500 171.500 172.364 -0.864 RESID 401 (G): CA 43.700 43.700 44.498 -0.798 RESID 401 (G): H 9.050 9.050 7.943 1.107 RESID 402 (P): HA 4.420 4.420 4.539 -0.119 RESID 402 (P): C 173.900 173.900 175.894 -1.994 RESID 402 (P): CA 61.900 61.900 63.940 -2.040 RESID 402 (P): CB 32.200 32.200 32.809 -0.609 RESID 403 (E): N 119.600 119.600 118.559 1.041 RESID 403 (E): HA 3.960 3.960 4.317 -0.357 RESID 403 (E): C 177.300 177.300 176.454 0.846 RESID 403 (E): CA 58.100 58.100 56.700 1.400 RESID 403 (E): CB 29.000 29.000 30.145 -1.145 RESID 403 (E): H 8.420 8.420 7.858 0.562 RESID 404 (G): N 112.800 112.800 107.416 5.384 RESID 404 (G): C 173.300 173.300 174.406 -1.106 RESID 404 (G): CA 44.900 44.900 45.157 -0.257 RESID 404 (G): H 8.500 8.500 8.356 0.144 RESID 405 (A): N 120.000 120.000 123.626 -3.626 RESID 405 (A): HA 4.550 4.550 4.200 0.350 RESID 405 (A): C 174.100 174.100 175.669 -1.569 RESID 405 (A): CA 50.500 50.500 51.898 -1.398 RESID 405 (A): CB 20.800 20.800 16.883 3.917 RESID 405 (A): H 8.360 8.360 8.192 0.168 RESID 406 (N): N 115.500 115.500 116.740 -1.240 RESID 406 (N): HA 5.190 5.190 5.195 -0.005 RESID 406 (N): C 172.900 172.900 174.692 -1.792 RESID 406 (N): CA 52.600 52.600 51.583 1.017 RESID 406 (N): CB 40.900 40.900 38.616 2.284 RESID 406 (N): H 7.690 7.690 8.060 -0.370 RESID 407 (L): N 123.400 123.400 120.657 2.743 RESID 407 (L): HA 4.960 4.960 4.356 0.604 RESID 407 (L): C 174.900 174.900 176.780 -1.880 RESID 407 (L): CA 53.100 53.100 56.357 -3.257 RESID 407 (L): CB 45.400 45.400 41.602 3.798 RESID 407 (L): H 9.290 9.290 7.691 1.599 RESID 408 (F): N 118.700 118.700 123.108 -4.408 RESID 408 (F): HA 5.300 5.300 4.775 0.525 RESID 408 (F): C 174.200 174.200 175.546 -1.346 RESID 408 (F): CA 56.300 56.300 57.691 -1.391 RESID 408 (F): CB 42.700 42.700 37.816 4.884 RESID 408 (F): H 9.150 9.150 8.141 1.009 RESID 409 (I): N 120.800 120.800 121.954 -1.154 RESID 409 (I): HA 4.970 4.970 4.465 0.505 RESID 409 (I): C 173.900 173.900 174.855 -0.955 RESID 409 (I): CA 59.000 59.000 60.795 -1.795 RESID 409 (I): CB 40.400 40.400 39.542 0.858 RESID 409 (I): H 8.380 8.380 8.189 0.191 RESID 410 (Y): N 123.200 123.200 122.410 0.790 RESID 410 (Y): HA 4.940 4.940 4.617 0.323 RESID 410 (Y): C 174.300 174.300 174.160 0.140 RESID 410 (Y): CA 56.200 56.200 57.469 -1.269 RESID 410 (Y): CB 40.800 40.800 38.607 2.193 RESID 410 (Y): H 9.440 9.440 8.840 0.600 RESID 411 (H): N 112.100 112.100 119.534 -7.434 RESID 411 (H): HA 4.450 4.450 4.436 0.014 RESID 411 (H): C 173.300 173.300 175.538 -2.238 RESID 411 (H): CA 55.900 55.900 56.121 -0.221 RESID 411 (H): CB 26.200 26.200 28.887 -2.687 RESID 411 (H): H 8.580 8.580 8.283 0.297 RESID 412 (L): N 115.100 115.100 117.889 -2.789 RESID 412 (L): HA 3.960 3.960 4.636 -0.676 RESID 412 (L): C 175.100 175.100 175.123 -0.023 RESID 412 (L): CA 52.400 52.400 53.590 -1.190 RESID 412 (L): CB 42.000 42.000 41.719 0.281 RESID 412 (L): H 7.560 7.560 7.450 0.110 RESID 413 (P): HA 4.270 4.270 4.350 -0.080 RESID 413 (P): C 177.600 177.600 177.964 -0.364 RESID 413 (P): CA 62.300 62.300 63.483 -1.183 RESID 413 (P): CB 32.200 32.200 32.248 -0.048 RESID 414 (Q): N 125.500 125.500 118.230 7.270 RESID 414 (Q): HA 4.080 4.080 4.118 -0.038 RESID 414 (Q): C 175.400 175.400 175.711 -0.311 RESID 414 (Q): CA 57.000 57.000 57.850 -0.850 RESID 414 (Q): CB 28.500 28.500 28.895 -0.395 RESID 414 (Q): H 9.170 9.170 8.568 0.602 RESID 415 (E): N 115.300 115.300 118.173 -2.873 RESID 415 (E): HA 4.260 4.260 4.317 -0.057 RESID 415 (E): C 176.700 176.700 175.493 1.207 RESID 415 (E): CA 58.700 58.700 55.894 2.806 RESID 415 (E): CB 28.300 28.300 29.723 -1.423 RESID 415 (E): H 9.390 9.390 8.162 1.228 RESID 416 (F): N 121.700 121.700 117.658 4.042 RESID 416 (F): HA 4.610 4.610 5.195 -0.585 RESID 416 (F): C 176.400 176.400 175.922 0.478 RESID 416 (F): CA 57.400 57.400 55.407 1.993 RESID 416 (F): CB 38.700 38.700 42.436 -3.736 RESID 416 (F): H 7.610 7.610 7.406 0.204 RESID 417 (G): N 113.000 113.000 107.156 5.844 RESID 417 (G): C 174.300 174.300 173.233 1.067 RESID 417 (G): CA 42.900 42.900 46.391 -3.491 RESID 417 (G): H 9.740 9.740 9.622 0.118 RESID 418 (D): N 121.500 121.500 117.197 4.303 RESID 418 (D): HA 3.940 3.940 4.621 -0.681 RESID 418 (D): C 177.900 177.900 177.011 0.889 RESID 418 (D): CA 57.600 57.600 54.975 2.625 RESID 418 (D): CB 39.700 39.700 41.042 -1.342 RESID 418 (D): H 8.680 8.680 7.930 0.750 RESID 419 (Q): N 116.400 116.400 120.309 -3.909 RESID 419 (Q): HA 3.910 3.910 4.205 -0.295 RESID 419 (Q): C 177.600 177.600 175.728 1.872 RESID 419 (Q): CA 58.000 58.000 58.083 -0.083 RESID 419 (Q): CB 27.400 27.400 28.528 -1.128 RESID 419 (Q): H 8.780 8.780 8.630 0.150 RESID 420 (D): N 117.500 117.500 115.752 1.748 RESID 420 (D): HA 4.010 4.010 4.560 -0.550 RESID 420 (D): C 178.000 178.000 177.199 0.801 RESID 420 (D): CA 56.700 56.700 53.613 3.087 RESID 420 (D): CB 39.800 39.800 40.501 -0.701 RESID 420 (D): H 7.210 7.210 8.260 -1.050 RESID 421 (I): N 117.000 117.000 121.234 -4.234 RESID 421 (I): HA 4.080 4.080 3.810 0.270 RESID 421 (I): C 176.500 176.500 175.919 0.581 RESID 421 (I): CA 64.000 64.000 63.544 0.457 RESID 421 (I): CB 37.300 37.300 38.120 -0.820 RESID 421 (I): H 7.610 7.610 7.861 -0.251 RESID 422 (L): N 123.200 123.200 116.258 6.942 RESID 422 (L): HA 3.760 3.760 4.125 -0.365 RESID 422 (L): C 177.800 177.800 176.805 0.995 RESID 422 (L): CA 58.600 58.600 56.135 2.465 RESID 422 (L): CB 41.200 41.200 41.533 -0.333 RESID 422 (L): H 7.870 7.870 7.849 0.021 RESID 423 (Q): N 115.600 115.600 115.670 -0.070 RESID 423 (Q): HA 3.880 3.880 4.377 -0.497 RESID 423 (Q): C 177.800 177.800 175.303 2.497 RESID 423 (Q): CA 58.600 58.600 55.508 3.092 RESID 423 (Q): CB 27.900 27.900 29.572 -1.672 RESID 423 (Q): H 7.860 7.860 7.555 0.305 RESID 424 (M): N 115.500 115.500 118.294 -2.794 RESID 424 (M): HA 3.910 3.910 4.411 -0.501 RESID 424 (M): C 175.500 175.500 174.957 0.543 RESID 424 (M): CA 57.800 57.800 56.189 1.611 RESID 424 (M): CB 34.300 34.300 34.806 -0.506 RESID 424 (M): H 7.560 7.560 8.022 -0.462 RESID 425 (F): N 112.300 112.300 118.128 -5.828 RESID 425 (F): HA 4.700 4.700 5.005 -0.305 RESID 425 (F): C 177.300 177.300 176.077 1.223 RESID 425 (F): CA 59.900 59.900 58.196 1.704 RESID 425 (F): CB 38.500 38.500 40.427 -1.927 RESID 425 (F): H 7.680 7.680 8.488 -0.808 RESID 426 (M): N 127.400 127.400 116.775 10.625 RESID 426 (M): HA 4.630 4.630 4.489 0.141 RESID 426 (M): C 173.800 173.800 175.187 -1.387 RESID 426 (M): CA 59.100 59.100 55.665 3.435 RESID 426 (M): CB 31.800 31.800 30.393 1.407 RESID 426 (M): H 8.540 8.540 8.261 0.279 RESID 427 (P): HA 4.010 4.010 4.265 -0.255 RESID 427 (P): C 176.800 176.800 176.216 0.584 RESID 427 (P): CA 65.200 65.200 64.208 0.992 RESID 427 (P): CB 30.600 30.600 30.806 -0.206 RESID 428 (F): N 110.000 110.000 117.232 -7.232 RESID 428 (F): HA 4.270 4.270 4.650 -0.380 RESID 428 (F): C 174.600 174.600 175.593 -0.993 RESID 428 (F): CA 57.700 57.700 58.678 -0.978 RESID 428 (F): CB 38.000 38.000 40.442 -2.442 RESID 428 (F): H 6.560 6.560 7.680 -1.120 RESID 429 (G): N 105.500 105.500 103.744 1.756 RESID 429 (G): C 170.100 170.100 172.618 -2.518 RESID 429 (G): CA 44.400 44.400 44.420 -0.020 RESID 429 (G): H 7.650 7.650 7.678 -0.028 RESID 430 (N): N 117.400 117.400 116.329 1.071 RESID 430 (N): HA 4.630 4.630 4.282 0.348 RESID 430 (N): C 173.200 173.200 174.895 -1.695 RESID 430 (N): CA 52.600 52.600 54.108 -1.508 RESID 430 (N): CB 37.200 37.200 38.736 -1.536 RESID 430 (N): H 9.020 9.020 7.426 1.594 RESID 431 (V): N 128.000 128.000 117.936 10.064 RESID 431 (V): HA 3.750 3.750 4.332 -0.582 RESID 431 (V): C 176.400 176.400 177.630 -1.230 RESID 431 (V): CA 61.800 61.800 63.246 -1.446 RESID 431 (V): CB 31.900 31.900 32.892 -0.993 RESID 431 (V): H 8.480 8.480 8.488 -0.008 RESID 432 (I): N 128.000 128.000 116.496 11.504 RESID 432 (I): HA 3.920 3.920 3.569 0.351 RESID 432 (I): C 176.100 176.100 176.030 0.070 RESID 432 (I): CA 62.500 62.500 64.012 -1.512 RESID 432 (I): CB 37.400 37.400 37.225 0.175 RESID 432 (I): H 8.840 8.840 7.846 0.994 RESID 433 (S): N 113.600 113.600 114.249 -0.649 RESID 433 (S): HA 4.440 4.440 4.680 -0.240 RESID 433 (S): C 171.000 171.000 172.042 -1.042 RESID 433 (S): CA 57.300 57.300 57.986 -0.686 RESID 433 (S): CB 65.200 65.200 66.206 -1.006 RESID 433 (S): H 7.280 7.280 8.125 -0.845 RESID 434 (A): N 125.700 125.700 125.026 0.674 RESID 434 (A): HA 4.910 4.910 5.176 -0.266 RESID 434 (A): C 174.600 174.600 175.931 -1.331 RESID 434 (A): CA 51.000 51.000 51.397 -0.397 RESID 434 (A): CB 21.200 21.200 22.526 -1.325 RESID 434 (A): H 8.270 8.270 8.449 -0.179 RESID 435 (K): N 120.900 120.900 122.333 -1.433 RESID 435 (K): HA 4.470 4.470 4.570 -0.100 RESID 435 (K): C 173.800 173.800 176.361 -2.561 RESID 435 (K): CA 53.700 53.700 55.618 -1.918 RESID 435 (K): CB 36.400 36.400 34.981 1.419 RESID 435 (K): H 8.490 8.490 8.144 0.346 RESID 436 (V): N 122.200 122.200 117.184 5.016 RESID 436 (V): HA 3.920 3.920 3.300 0.620 RESID 436 (V): C 175.100 175.100 173.745 1.355 RESID 436 (V): CA 63.600 63.600 63.594 0.006 RESID 436 (V): CB 33.500 33.500 29.688 3.812 RESID 436 (V): H 8.390 8.390 7.645 0.745 RESID 437 (F): N 125.900 125.900 114.219 11.681 RESID 437 (F): HA 4.400 4.400 4.461 -0.061 RESID 437 (F): C 173.600 173.600 174.026 -0.426 RESID 437 (F): CA 57.700 57.700 56.923 0.777 RESID 437 (F): CB 39.000 39.000 40.872 -1.872 RESID 437 (F): H 8.250 8.250 7.141 1.109 RESID 438 (I): N 121.900 121.900 117.050 4.850 RESID 438 (I): HA 4.460 4.460 4.249 0.211 RESID 438 (I): C 175.700 175.700 175.520 0.180 RESID 438 (I): CA 58.300 58.300 61.323 -3.023 RESID 438 (I): CB 39.700 39.700 38.419 1.281 RESID 438 (I): H 8.520 8.520 8.142 0.378 RESID 439 (D): N 126.500 126.500 122.443 4.057 RESID 439 (D): HA 4.580 4.580 4.479 0.101 RESID 439 (D): C 176.300 176.300 177.220 -0.920 RESID 439 (D): CA 53.600 53.600 54.710 -1.110 RESID 439 (D): CB 42.300 42.300 42.623 -0.323 RESID 439 (D): H 8.730 8.730 8.010 0.720 RESID 440 (K): N 127.300 127.300 123.964 3.336 RESID 440 (K): HA 4.070 4.070 4.182 -0.112 RESID 440 (K): C 176.900 176.900 177.073 -0.173 RESID 440 (K): CA 57.800 57.800 58.138 -0.338 RESID 440 (K): CB 32.100 32.100 32.547 -0.447 RESID 440 (K): H 8.930 8.930 8.648 0.282 RESID 441 (Q): N 117.400 117.400 116.208 1.192 RESID 441 (Q): HA 4.230 4.230 4.444 -0.214 RESID 441 (Q): C 177.200 177.200 176.047 1.153 RESID 441 (Q): CA 57.600 57.600 56.217 1.383 RESID 441 (Q): CB 28.800 28.800 30.678 -1.878 RESID 441 (Q): H 8.650 8.650 8.479 0.171 RESID 442 (T): N 107.300 107.300 110.643 -3.343 RESID 442 (T): HA 4.290 4.290 4.457 -0.167 RESID 442 (T): C 175.100 175.100 174.717 0.383 RESID 442 (T): CA 61.200 61.200 60.888 0.312 RESID 442 (T): CB 70.300 70.300 69.629 0.671 RESID 442 (T): H 7.830 7.830 7.864 -0.034 RESID 443 (N): N 117.300 117.300 118.831 -1.531 RESID 443 (N): HA 4.300 4.300 4.247 0.053 RESID 443 (N): C 173.400 173.400 174.531 -1.131 RESID 443 (N): CA 54.300 54.300 54.293 0.007 RESID 443 (N): CB 37.600 37.600 37.257 0.343 RESID 443 (N): H 8.470 8.470 7.938 0.532 RESID 444 (L): N 118.000 118.000 114.600 3.400 RESID 444 (L): HA 4.560 4.560 4.558 0.002 RESID 444 (L): C 176.700 176.700 177.112 -0.412 RESID 444 (L): CA 53.300 53.300 54.243 -0.943 RESID 444 (L): CB 43.500 43.500 42.961 0.539 RESID 444 (L): H 7.660 7.660 7.163 0.497 RESID 445 (S): N 115.500 115.500 114.282 1.218 RESID 445 (S): HA 4.460 4.460 3.939 0.521 RESID 445 (S): C 176.500 176.500 173.414 3.086 RESID 445 (S): CA 57.900 57.900 58.912 -1.012 RESID 445 (S): CB 63.500 63.500 63.299 0.201 RESID 445 (S): H 8.840 8.840 8.524 0.317 RESID 446 (K): N 125.200 125.200 120.246 4.954 RESID 446 (K): HA 4.500 4.500 4.393 0.107 RESID 446 (K): C 176.100 176.100 176.589 -0.489 RESID 446 (K): CA 56.300 56.300 56.045 0.255 RESID 446 (K): CB 32.200 32.200 35.188 -2.988 RESID 446 (K): H 9.230 9.230 8.186 1.044 RESID 447 (C): N 113.000 113.000 118.325 -5.325 RESID 447 (C): C 172.500 172.500 173.981 -1.481 RESID 447 (C): CA 60.400 60.400 59.789 0.611 RESID 447 (C): CB 24.900 24.900 25.920 -1.020 RESID 447 (C): H 10.020 10.020 8.862 1.158 RESID 448 (F): N 115.200 115.200 114.613 0.587 RESID 448 (F): HA 5.340 5.340 4.631 0.709 RESID 448 (F): C 172.400 172.400 173.402 -1.002 RESID 448 (F): CA 54.700 54.700 55.429 -0.730 RESID 448 (F): CB 42.000 42.000 40.302 1.698 RESID 448 (F): H 7.810 7.810 7.154 0.656 RESID 449 (G): N 107.700 107.700 105.724 1.976 RESID 449 (G): C 170.100 170.100 171.972 -1.872 RESID 449 (G): CA 45.200 45.200 43.126 2.074 RESID 449 (G): H 9.310 9.310 8.371 0.939 RESID 450 (F): N 119.900 119.900 113.014 6.886 RESID 450 (F): HA 5.430 5.430 5.292 0.138 RESID 450 (F): C 172.800 172.800 173.060 -0.260 RESID 450 (F): CA 55.000 55.000 56.352 -1.352 RESID 450 (F): CB 43.600 43.600 40.943 2.657 RESID 450 (F): H 8.760 8.760 7.700 1.060 RESID 451 (V): N 123.800 123.800 117.737 6.063 RESID 451 (V): HA 4.290 4.290 4.722 -0.432 RESID 451 (V): C 172.400 172.400 175.921 -3.521 RESID 451 (V): CA 59.800 59.800 61.096 -1.296 RESID 451 (V): CB 36.100 36.100 36.173 -0.073 RESID 451 (V): H 7.930 7.930 8.341 -0.411 RESID 452 (S): N 119.600 119.600 121.244 -1.644 RESID 452 (S): HA 5.120 5.120 4.938 0.182 RESID 452 (S): C 173.200 173.200 174.201 -1.001 RESID 452 (S): CA 55.700 55.700 56.782 -1.082 RESID 452 (S): CB 66.100 66.100 62.460 3.640 RESID 452 (S): H 8.540 8.540 8.429 0.111 RESID 453 (Y): N 121.400 121.400 123.574 -2.174 RESID 453 (Y): HA 5.380 5.380 4.611 0.769 RESID 453 (Y): C 173.600 173.600 177.129 -3.529 RESID 453 (Y): CA 56.500 56.500 59.992 -3.492 RESID 453 (Y): CB 42.200 42.200 38.535 3.665 RESID 453 (Y): H 8.380 8.380 8.003 0.377 RESID 454 (D): N 113.300 113.300 123.733 -10.433 RESID 454 (D): HA 4.490 4.490 4.399 0.091 RESID 454 (D): C 176.100 176.100 175.633 0.467 RESID 454 (D): CA 52.800 52.800 56.014 -3.214 RESID 454 (D): CB 40.400 40.400 41.557 -1.157 RESID 454 (D): H 7.860 7.860 8.613 -0.753 RESID 455 (N): N 113.800 113.800 112.829 0.971 RESID 455 (N): HA 5.050 5.050 5.109 -0.059 RESID 455 (N): C 173.100 173.100 173.195 -0.095 RESID 455 (N): CA 50.700 50.700 51.544 -0.844 RESID 455 (N): CB 41.100 41.100 40.650 0.450 RESID 455 (N): H 7.200 7.200 7.842 -0.642 RESID 456 (P): HA 4.170 4.170 4.521 -0.351 RESID 456 (P): C 177.300 177.300 177.045 0.255 RESID 456 (P): CA 64.200 64.200 64.659 -0.460 RESID 456 (P): CB 32.300 32.300 32.128 0.172 RESID 457 (V): N 120.900 120.900 117.190 3.710 RESID 457 (V): HA 3.620 3.620 4.092 -0.472 RESID 457 (V): C 179.000 179.000 176.824 2.176 RESID 457 (V): CA 65.900 65.900 64.006 1.894 RESID 457 (V): CB 30.800 30.800 31.586 -0.786 RESID 457 (V): H 8.120 8.120 8.053 0.067 RESID 458 (S): N 117.800 117.800 115.882 1.918 RESID 458 (S): HA 3.940 3.940 4.548 -0.608 RESID 458 (S): C 173.600 173.600 175.233 -1.633 RESID 458 (S): CA 61.100 61.100 60.831 0.269 RESID 458 (S): CB 62.400 62.400 63.732 -1.332 RESID 458 (S): H 7.830 7.830 7.633 0.197 RESID 459 (A): N 120.000 120.000 124.673 -4.673 RESID 459 (A): HA 3.750 3.750 4.054 -0.304 RESID 459 (A): C 178.100 178.100 178.003 0.097 RESID 459 (A): CA 54.500 54.500 53.798 0.702 RESID 459 (A): CB 17.900 17.900 18.101 -0.201 RESID 459 (A): H 6.370 6.370 7.890 -1.520 RESID 460 (Q): N 116.100 116.100 117.599 -1.499 RESID 460 (Q): HA 3.830 3.830 4.036 -0.206 RESID 460 (Q): C 178.000 178.000 176.587 1.413 RESID 460 (Q): CA 58.500 58.500 57.981 0.519 RESID 460 (Q): CB 27.400 27.400 28.300 -0.900 RESID 460 (Q): H 7.710 7.710 8.638 -0.928 RESID 461 (A): N 122.800 122.800 118.024 4.776 RESID 461 (A): HA 3.960 3.960 4.292 -0.332 RESID 461 (A): C 179.500 179.500 177.215 2.285 RESID 461 (A): CA 54.500 54.500 52.265 2.235 RESID 461 (A): CB 17.500 17.500 19.255 -1.755 RESID 461 (A): H 7.880 7.880 7.376 0.504 RESID 462 (A): N 121.400 121.400 119.911 1.489 RESID 462 (A): HA 2.400 2.400 3.717 -1.317 RESID 462 (A): C 179.400 179.400 177.962 1.438 RESID 462 (A): CA 54.100 54.100 52.317 1.783 RESID 462 (A): CB 18.700 18.700 20.324 -1.624 RESID 462 (A): H 7.860 7.860 7.481 0.379 RESID 463 (I): N 118.600 118.600 117.796 0.804 RESID 463 (I): HA 3.240 3.240 3.892 -0.652 RESID 463 (I): C 177.500 177.500 175.977 1.523 RESID 463 (I): CA 66.000 66.000 62.809 3.191 RESID 463 (I): CB 38.300 38.300 38.262 0.038 RESID 463 (I): H 8.090 8.090 7.882 0.208 RESID 464 (Q): N 117.000 117.000 116.091 0.909 RESID 464 (Q): HA 3.870 3.870 4.330 -0.460 RESID 464 (Q): C 177.700 177.700 175.381 2.319 RESID 464 (Q): CA 58.200 58.200 56.092 2.108 RESID 464 (Q): CB 27.900 27.900 29.624 -1.724 RESID 464 (Q): H 7.780 7.780 7.796 -0.016 RESID 465 (A): N 117.200 117.200 120.360 -3.160 RESID 465 (A): HA 4.230 4.230 4.351 -0.121 RESID 465 (A): C 179.200 179.200 176.328 2.872 RESID 465 (A): CA 53.800 53.800 52.719 1.081 RESID 465 (A): CB 21.100 21.100 19.515 1.585 RESID 465 (A): H 7.540 7.540 7.898 -0.358 RESID 466 (M): N 110.800 110.800 115.326 -4.526 RESID 466 (M): HA 4.820 4.820 4.413 0.407 RESID 466 (M): C 177.600 177.600 175.615 1.985 RESID 466 (M): CA 53.300 53.300 55.512 -2.212 RESID 466 (M): CB 31.600 31.600 35.388 -3.788 RESID 466 (M): H 8.230 8.230 7.528 0.702 RESID 467 (N): N 119.100 119.100 119.098 0.002 RESID 467 (N): HA 4.490 4.490 4.555 -0.065 RESID 467 (N): C 176.300 176.300 177.005 -0.705 RESID 467 (N): CA 56.200 56.200 54.693 1.507 RESID 467 (N): CB 38.200 38.200 38.402 -0.202 RESID 467 (N): H 8.560 8.560 7.835 0.725 RESID 468 (G): N 117.900 117.900 113.714 4.186 RESID 468 (G): C 172.800 172.800 174.179 -1.379 RESID 468 (G): CA 45.300 45.300 46.073 -0.773 RESID 468 (G): H 8.930 8.930 9.060 -0.130 RESID 469 (F): N 123.300 123.300 119.922 3.378 RESID 469 (F): HA 4.190 4.190 4.630 -0.440 RESID 469 (F): C 174.400 174.400 174.506 -0.106 RESID 469 (F): CA 58.700 58.700 57.966 0.734 RESID 469 (F): CB 40.600 40.600 40.215 0.385 RESID 469 (F): H 7.950 7.950 7.718 0.232 RESID 470 (Q): N 129.200 129.200 119.194 10.006 RESID 470 (Q): HA 4.590 4.590 4.097 0.493 RESID 470 (Q): C 174.100 174.100 174.069 0.031 RESID 470 (Q): CA 55.500 55.500 56.815 -1.315 RESID 470 (Q): CB 28.800 28.800 28.246 0.554 RESID 470 (Q): H 8.330 8.330 8.260 0.070 RESID 471 (I): N 126.300 126.300 124.062 2.238 RESID 471 (I): HA 4.170 4.170 4.377 -0.207 RESID 471 (I): C 175.400 175.400 175.233 0.167 RESID 471 (I): CA 59.600 59.600 60.269 -0.669 RESID 471 (I): CB 39.100 39.100 40.804 -1.704 RESID 471 (I): H 8.440 8.440 7.979 0.461 RESID 472 (G): N 117.500 117.500 114.383 3.117 RESID 472 (G): C 174.700 174.700 174.541 0.159 RESID 472 (G): CA 46.500 46.500 45.428 1.072 RESID 472 (G): H 8.980 8.980 8.501 0.479 RESID 473 (M): N 124.100 124.100 120.156 3.944 RESID 473 (M): HA 4.380 4.380 4.508 -0.128 RESID 473 (M): C 175.700 175.700 175.535 0.165 RESID 473 (M): CA 55.000 55.000 56.185 -1.185 RESID 473 (M): CB 32.900 32.900 32.210 0.690 RESID 473 (M): H 9.070 9.070 8.245 0.825 RESID 474 (K): N 118.700 118.700 118.540 0.160 RESID 474 (K): HA 4.480 4.480 4.585 -0.105 RESID 474 (K): C 174.300 174.300 174.833 -0.533 RESID 474 (K): CA 54.600 54.600 54.662 -0.062 RESID 474 (K): CB 35.100 35.100 34.804 0.295 RESID 474 (K): H 7.770 7.770 7.286 0.484 RESID 475 (R): N 119.600 119.600 119.511 0.089 RESID 475 (R): HA 4.800 4.800 4.252 0.548 RESID 475 (R): C 175.700 175.700 174.415 1.285 RESID 475 (R): CA 54.000 54.000 56.018 -2.018 RESID 475 (R): CB 31.300 31.300 30.406 0.894 RESID 475 (R): H 8.350 8.350 8.540 -0.190 RESID 476 (L): N 123.500 123.500 121.017 2.483 RESID 476 (L): HA 4.430 4.430 4.679 -0.249 RESID 476 (L): C 177.600 177.600 175.015 2.585 RESID 476 (L): CA 55.500 55.500 53.797 1.703 RESID 476 (L): CB 42.800 42.800 44.697 -1.897 RESID 476 (L): H 9.130 9.130 8.392 0.738 RESID 477 (K): N 123.200 123.200 126.168 -2.968 RESID 477 (K): HA 5.160 5.160 4.762 0.398 RESID 477 (K): C 174.100 174.100 174.099 0.001 RESID 477 (K): CA 54.500 54.500 55.555 -1.055 RESID 477 (K): CB 34.900 34.900 35.528 -0.628 RESID 477 (K): H 8.090 8.090 8.562 -0.472 RESID 478 (V): N 127.100 127.100 122.155 4.945 RESID 478 (V): HA 4.900 4.900 4.642 0.258 RESID 478 (V): C 173.700 173.700 173.500 0.200 RESID 478 (V): CA 61.000 61.000 60.214 0.786 RESID 478 (V): CB 33.700 33.700 34.126 -0.426 RESID 478 (V): H 8.820 8.820 8.554 0.266 RESID 479 (Q): N 123.600 123.600 122.375 1.225 RESID 479 (Q): HA 4.810 4.810 4.566 0.244 RESID 479 (Q): C 173.600 173.600 173.690 -0.090 RESID 479 (Q): CA 53.200 53.200 54.401 -1.201 RESID 479 (Q): CB 33.500 33.500 32.283 1.217 RESID 479 (Q): H 9.130 9.130 8.442 0.688 RESID 480 (L): N 123.200 123.200 121.233 1.967 RESID 480 (L): HA 4.440 4.440 4.638 -0.198 RESID 480 (L): C 177.100 177.100 177.226 -0.126 RESID 480 (L): CA 54.600 54.600 53.920 0.679 RESID 480 (L): CB 42.400 42.400 44.252 -1.852 RESID 480 (L): H 8.840 8.840 8.243 0.597 RESID 481 (K): N 124.500 124.500 123.771 0.729 RESID 481 (K): HA 4.310 4.310 4.057 0.253 RESID 481 (K): C 175.200 175.200 177.050 -1.850 RESID 481 (K): CA 56.700 56.700 58.809 -2.110 RESID 481 (K): CB 33.100 33.100 31.589 1.511 RESID 481 (K): H 8.400 8.400 8.611 -0.211 RESID 482 (R): N 126.600 126.600 118.073 8.527 RESID 482 (R): HA 4.350 4.350 3.945 0.405 RESID 482 (R): C 175.800 175.800 175.962 -0.162 RESID 482 (R): CA 55.600 55.600 57.479 -1.879 RESID 482 (R): CB 31.100 31.100 29.094 2.006 RESID 482 (R): H 8.770 8.770 8.074 0.696 RESID 483 (S): N 118.100 118.100 114.911 3.189 RESID 483 (S): HA 4.400 4.400 4.387 0.013 RESID 483 (S): C 174.200 174.200 174.138 0.062 RESID 483 (S): CA 58.000 58.000 58.353 -0.353 RESID 483 (S): CB 63.500 63.500 63.629 -0.129 RESID 483 (S): H 8.610 8.610 8.417 0.193 RESID 484 (K): N 123.000 123.000 119.661 3.339 RESID 484 (K): HA 4.210 4.210 4.309 -0.099 RESID 484 (K): C 175.900 175.900 175.171 0.729 RESID 484 (K): CA 56.300 56.300 57.729 -1.429 RESID 484 (K): CB 32.500 32.500 32.252 0.248 RESID 484 (K): H 8.560 8.560 8.042 0.518 RESID 485 (N): N 119.600 119.600 118.326 1.274 RESID 485 (N): HA 4.600 4.600 4.943 -0.343 RESID 485 (N): C 174.400 174.400 173.758 0.642 RESID 485 (N): CA 52.900 52.900 53.209 -0.309 RESID 485 (N): CB 38.400 38.400 40.318 -1.918 RESID 485 (N): H 8.560 8.560 8.257 0.303 RESID 486 (D): N 121.100 121.100 121.143 -0.043 RESID 486 (D): HA 4.520 4.520 4.764 -0.244 RESID 486 (D): C 175.700 175.700 175.750 -0.050 RESID 486 (D): CA 54.000 54.000 53.740 0.260 RESID 486 (D): CB 40.800 40.800 41.798 -0.998 RESID 486 (D): H 8.250 8.250 8.662 -0.412 RESID 487 (S): N 115.400 115.400 117.013 -1.613 RESID 487 (S): HA 4.310 4.310 4.484 -0.174 RESID 487 (S): C 172.800 172.800 172.981 -0.181 RESID 487 (S): CA 57.700 57.700 59.425 -1.726 RESID 487 (S): CB 63.600 63.600 64.452 -0.852 RESID 487 (S): H 8.090 8.090 8.371 -0.281 RESID 488 (K): N 122.300 122.300 120.144 2.156 RESID 488 (K): HA 4.050 4.050 5.091 -1.041 RESID 488 (K): C 174.500 174.500 174.399 0.101 RESID 488 (K): CA 54.000 54.000 52.778 1.222 RESID 488 (K): CB 32.400 32.400 33.984 -1.584 RESID 488 (K): H 8.090 8.090 8.316 -0.226 RESID 489 (P): HA 4.280 4.280 4.291 -0.011 RESID 489 (P): C 175.000 175.000 175.253 -0.253 RESID 489 (P): CA 63.200 63.200 62.456 0.744 RESID 489 (P): CB 31.100 31.100 32.178 -1.078 N HA C CA CB H RESID 396 (H): 4.334 -0.090 -0.322 -2.228 1.632 -0.653 RESID 397 (M): 3.190 0.199 -0.450 -1.284 0.864 0.231 RESID 398 (Q): 4.547 -0.260 -1.993 -0.897 -0.948 -0.110 RESID 399 (K): 2.941 -0.152 -1.861 -1.133 0.657 -0.244 RESID 400 (E): 5.120 -0.222 0.960 -0.099 0.780 0.117 RESID 401 (G): 0.189 ----- -0.864 -0.798 ----- 1.107 RESID 402 (P): ----- -0.119 -1.994 -2.040 -0.609 ----- RESID 403 (E): 1.041 -0.357 0.846 1.400 -1.145 0.562 RESID 404 (G): 5.384 ----- -1.106 -0.257 ----- 0.144 RESID 405 (A): -3.626 0.350 -1.569 -1.398 3.917 0.168 RESID 406 (N): -1.240 -0.005 -1.792 1.017 2.284 -0.370 RESID 407 (L): 2.743 0.604 -1.880 -3.257 3.798 1.599 RESID 408 (F): -4.408 0.525 -1.346 -1.391 4.884 1.009 RESID 409 (I): -1.154 0.505 -0.955 -1.795 0.858 0.191 RESID 410 (Y): 0.790 0.323 0.140 -1.269 2.193 0.600 RESID 411 (H): -7.434 0.014 -2.238 -0.221 -2.687 0.297 RESID 412 (L): -2.789 -0.676 -0.023 -1.190 0.281 0.110 RESID 413 (P): ----- -0.080 -0.364 -1.183 -0.048 ----- RESID 414 (Q): 7.270 -0.038 -0.311 -0.850 -0.395 0.602 RESID 415 (E): -2.873 -0.057 1.207 2.806 -1.423 1.228 RESID 416 (F): 4.042 -0.585 0.478 1.993 -3.736 0.204 RESID 417 (G): 5.844 ----- 1.067 -3.491 ----- 0.118 RESID 418 (D): 4.303 -0.681 0.889 2.625 -1.342 0.750 RESID 419 (Q): -3.909 -0.295 1.872 -0.083 -1.128 0.150 RESID 420 (D): 1.748 -0.550 0.801 3.087 -0.701 -1.050 RESID 421 (I): -4.234 0.270 0.581 0.457 -0.820 -0.251 RESID 422 (L): 6.942 -0.365 0.995 2.465 -0.333 0.021 RESID 423 (Q): -0.070 -0.497 2.497 3.092 -1.672 0.305 RESID 424 (M): -2.794 -0.501 0.543 1.611 -0.506 -0.462 RESID 425 (F): -5.828 -0.305 1.223 1.704 -1.927 -0.808 RESID 426 (M): 10.625 0.141 -1.387 3.435 1.407 0.279 RESID 427 (P): ----- -0.255 0.584 0.992 -0.206 ----- RESID 428 (F): -7.232 -0.380 -0.993 -0.978 -2.442 -1.120 RESID 429 (G): 1.756 ----- -2.518 -0.020 ----- -0.028 RESID 430 (N): 1.071 0.348 -1.695 -1.508 -1.536 1.594 RESID 431 (V): 10.064 -0.582 -1.230 -1.446 -0.993 -0.008 RESID 432 (I): 11.504 0.351 0.070 -1.512 0.175 0.994 RESID 433 (S): -0.649 -0.240 -1.042 -0.686 -1.006 -0.845 RESID 434 (A): 0.674 -0.266 -1.331 -0.397 -1.325 -0.179 RESID 435 (K): -1.433 -0.100 -2.561 -1.918 1.419 0.346 RESID 436 (V): 5.016 0.620 1.355 0.006 3.812 0.745 RESID 437 (F): 11.681 -0.061 -0.426 0.777 -1.872 1.109 RESID 438 (I): 4.850 0.211 0.180 -3.023 1.281 0.378 RESID 439 (D): 4.057 0.101 -0.920 -1.110 -0.323 0.720 RESID 440 (K): 3.336 -0.112 -0.173 -0.338 -0.447 0.282 RESID 441 (Q): 1.192 -0.214 1.153 1.383 -1.878 0.171 RESID 442 (T): -3.343 -0.167 0.383 0.312 0.671 -0.034 RESID 443 (N): -1.531 0.053 -1.131 0.007 0.343 0.532 RESID 444 (L): 3.400 0.002 -0.412 -0.943 0.539 0.497 RESID 445 (S): 1.218 0.521 3.086 -1.012 0.201 0.317 RESID 446 (K): 4.954 0.107 -0.489 0.255 -2.988 1.044 RESID 447 (C): -5.325 ----- -1.481 0.611 -1.020 1.158 RESID 448 (F): 0.587 0.709 -1.002 -0.730 1.698 0.656 RESID 449 (G): 1.976 ----- -1.872 2.074 ----- 0.939 RESID 450 (F): 6.886 0.138 -0.260 -1.352 2.657 1.060 RESID 451 (V): 6.063 -0.432 -3.521 -1.296 -0.073 -0.411 RESID 452 (S): -1.644 0.182 -1.001 -1.082 3.640 0.111 RESID 453 (Y): -2.174 0.769 -3.529 -3.492 3.665 0.377 RESID 454 (D): -10.433 0.091 0.467 -3.214 -1.157 -0.753 RESID 455 (N): 0.971 -0.059 -0.095 -0.844 0.450 -0.642 RESID 456 (P): ----- -0.351 0.255 -0.460 0.172 ----- RESID 457 (V): 3.710 -0.472 2.176 1.894 -0.786 0.067 RESID 458 (S): 1.918 -0.608 -1.633 0.269 -1.332 0.197 RESID 459 (A): -4.673 -0.304 0.097 0.702 -0.201 -1.520 RESID 460 (Q): -1.499 -0.206 1.413 0.519 -0.900 -0.928 RESID 461 (A): 4.776 -0.332 2.285 2.235 -1.755 0.504 RESID 462 (A): 1.489 -1.317 1.438 1.783 -1.624 0.379 RESID 463 (I): 0.804 -0.652 1.523 3.191 0.038 0.208 RESID 464 (Q): 0.909 -0.460 2.319 2.108 -1.724 -0.016 RESID 465 (A): -3.160 -0.121 2.872 1.081 1.585 -0.358 RESID 466 (M): -4.526 0.407 1.985 -2.212 -3.788 0.702 RESID 467 (N): 0.002 -0.065 -0.705 1.507 -0.202 0.725 RESID 468 (G): 4.186 ----- -1.379 -0.773 ----- -0.130 RESID 469 (F): 3.378 -0.440 -0.106 0.734 0.385 0.232 RESID 470 (Q): 10.006 0.493 0.031 -1.315 0.554 0.070 RESID 471 (I): 2.238 -0.207 0.167 -0.669 -1.704 0.461 RESID 472 (G): 3.117 ----- 0.159 1.072 ----- 0.479 RESID 473 (M): 3.944 -0.128 0.165 -1.185 0.690 0.825 RESID 474 (K): 0.160 -0.105 -0.533 -0.062 0.295 0.484 RESID 475 (R): 0.089 0.548 1.285 -2.018 0.894 -0.190 RESID 476 (L): 2.483 -0.249 2.585 1.703 -1.897 0.738 RESID 477 (K): -2.968 0.398 0.001 -1.055 -0.628 -0.472 RESID 478 (V): 4.945 0.258 0.200 0.786 -0.426 0.266 RESID 479 (Q): 1.225 0.244 -0.090 -1.201 1.217 0.688 RESID 480 (L): 1.967 -0.198 -0.126 0.679 -1.852 0.597 RESID 481 (K): 0.729 0.253 -1.850 -2.110 1.511 -0.211 RESID 482 (R): 8.527 0.405 -0.162 -1.879 2.006 0.696 RESID 483 (S): 3.189 0.013 0.062 -0.353 -0.129 0.193 RESID 484 (K): 3.339 -0.099 0.729 -1.429 0.248 0.518 RESID 485 (N): 1.274 -0.343 0.642 -0.309 -1.918 0.303 RESID 486 (D): -0.043 -0.244 -0.050 0.260 -0.998 -0.412 RESID 487 (S): -1.613 -0.174 -0.181 -1.726 -0.852 -0.281 RESID 488 (K): 2.156 -1.041 0.101 1.222 -1.584 -0.226 RESID 489 (P): ----- -0.011 -0.253 0.744 -1.078 ----- DATA CS_STAT_INFO N RMS: 4.459 ppm Count: 90 Average Difference: -1.454 +/- 4.239 ppm DATA CS_STAT_INFO HA RMS: 0.389 ppm Count: 101 Average Difference: 0.060 +/- 0.386 ppm DATA CS_STAT_INFO C RMS: 1.353 ppm Count: 95 Average Difference: 0.118 +/- 1.355 ppm DATA CS_STAT_INFO CA RMS: 1.595 ppm Count: 95 Average Difference: 0.166 +/- 1.595 ppm DATA CS_STAT_INFO CB RMS: 1.699 ppm Count: 88 Average Difference: 0.107 +/- 1.705 ppm DATA CS_STAT_INFO HN RMS: 0.626 ppm Count: 90 Average Difference: -0.217 +/- 0.590 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 395 (S): N 115.500 115.500 114.188 1.312 RESID 395 (S): HA 4.300 4.300 4.838 -0.538 RESID 395 (S): C 173.900 173.900 173.159 0.741 RESID 395 (S): CA 57.900 57.900 57.132 0.768 RESID 395 (S): CB 63.400 63.400 64.303 -0.903 RESID 395 (S): H 8.200 8.200 8.471 -0.271 RESID 396 (H): N 123.500 123.500 120.039 3.461 RESID 396 (H): HA 4.560 4.560 4.869 -0.309 RESID 396 (H): C 174.100 174.100 174.391 -0.291 RESID 396 (H): CA 53.700 53.700 56.262 -2.562 RESID 396 (H): CB 32.200 32.200 30.860 1.340 RESID 396 (H): H 8.120 8.120 8.529 -0.409 RESID 397 (M): N 121.200 121.200 117.311 3.889 RESID 397 (M): HA 4.320 4.320 5.029 -0.709 RESID 397 (M): C 175.400 175.400 174.504 0.896 RESID 397 (M): CA 55.000 55.000 55.472 -0.472 RESID 397 (M): CB 32.500 32.500 35.355 -2.856 RESID 397 (M): H 8.300 8.300 7.661 0.639 RESID 398 (Q): N 122.100 122.100 115.068 7.032 RESID 398 (Q): HA 4.190 4.190 3.957 0.233 RESID 398 (Q): C 174.800 174.800 174.897 -0.097 RESID 398 (Q): CA 55.200 55.200 57.240 -2.040 RESID 398 (Q): CB 28.900 28.900 27.951 0.949 RESID 398 (Q): H 8.540 8.540 8.658 -0.118 RESID 399 (K): N 123.000 123.000 116.987 6.013 RESID 399 (K): HA 4.220 4.220 4.345 -0.125 RESID 399 (K): C 174.800 174.800 177.018 -2.218 RESID 399 (K): CA 55.600 55.600 57.239 -1.639 RESID 399 (K): CB 33.000 33.000 32.941 0.059 RESID 399 (K): H 8.180 8.180 8.395 -0.215 RESID 400 (E): N 122.000 122.000 118.607 3.393 RESID 400 (E): HA 4.430 4.430 4.795 -0.365 RESID 400 (E): C 176.400 176.400 175.283 1.117 RESID 400 (E): CA 55.400 55.400 55.085 0.315 RESID 400 (E): CB 31.400 31.400 30.882 0.518 RESID 400 (E): H 8.350 8.350 8.396 -0.046 RESID 401 (G): N 109.500 109.500 107.655 1.845 RESID 401 (G): C 171.500 171.500 172.489 -0.989 RESID 401 (G): CA 43.700 43.700 44.336 -0.636 RESID 401 (G): H 9.050 9.050 7.978 1.072 RESID 402 (P): HA 4.420 4.420 4.409 0.011 RESID 402 (P): C 173.900 173.900 176.370 -2.470 RESID 402 (P): CA 61.900 61.900 63.868 -1.968 RESID 402 (P): CB 32.200 32.200 32.637 -0.437 RESID 403 (E): N 119.600 119.600 116.739 2.861 RESID 403 (E): HA 3.960 3.960 4.318 -0.358 RESID 403 (E): C 177.300 177.300 175.921 1.379 RESID 403 (E): CA 58.100 58.100 56.390 1.710 RESID 403 (E): CB 29.000 29.000 31.612 -2.612 RESID 403 (E): H 8.420 8.420 7.395 1.025 RESID 404 (G): N 112.800 112.800 111.965 0.835 RESID 404 (G): C 173.300 173.300 174.133 -0.833 RESID 404 (G): CA 44.900 44.900 46.722 -1.822 RESID 404 (G): H 8.500 8.500 8.506 -0.006 RESID 405 (A): N 120.000 120.000 123.205 -3.205 RESID 405 (A): HA 4.550 4.550 4.334 0.216 RESID 405 (A): C 174.100 174.100 175.959 -1.859 RESID 405 (A): CA 50.500 50.500 51.351 -0.851 RESID 405 (A): CB 20.800 20.800 17.860 2.940 RESID 405 (A): H 8.360 8.360 8.159 0.201 RESID 406 (N): N 115.500 115.500 117.153 -1.653 RESID 406 (N): HA 5.190 5.190 4.797 0.393 RESID 406 (N): C 172.900 172.900 174.801 -1.901 RESID 406 (N): CA 52.600 52.600 51.707 0.893 RESID 406 (N): CB 40.900 40.900 39.201 1.699 RESID 406 (N): H 7.690 7.690 7.687 0.003 RESID 407 (L): N 123.400 123.400 122.147 1.253 RESID 407 (L): HA 4.960 4.960 4.056 0.904 RESID 407 (L): C 174.900 174.900 176.231 -1.331 RESID 407 (L): CA 53.100 53.100 56.100 -3.000 RESID 407 (L): CB 45.400 45.400 41.757 3.643 RESID 407 (L): H 9.290 9.290 7.762 1.528 RESID 408 (F): N 118.700 118.700 125.832 -7.132 RESID 408 (F): HA 5.300 5.300 4.785 0.515 RESID 408 (F): C 174.200 174.200 175.230 -1.030 RESID 408 (F): CA 56.300 56.300 56.855 -0.555 RESID 408 (F): CB 42.700 42.700 38.341 4.359 RESID 408 (F): H 9.150 9.150 8.412 0.738 RESID 409 (I): N 120.800 120.800 121.868 -1.068 RESID 409 (I): HA 4.970 4.970 4.006 0.964 RESID 409 (I): C 173.900 173.900 174.999 -1.099 RESID 409 (I): CA 59.000 59.000 62.169 -3.169 RESID 409 (I): CB 40.400 40.400 37.434 2.966 RESID 409 (I): H 8.380 8.380 7.635 0.745 RESID 410 (Y): N 123.200 123.200 123.032 0.168 RESID 410 (Y): HA 4.940 4.940 4.826 0.114 RESID 410 (Y): C 174.300 174.300 174.224 0.076 RESID 410 (Y): CA 56.200 56.200 57.723 -1.523 RESID 410 (Y): CB 40.800 40.800 39.320 1.480 RESID 410 (Y): H 9.440 9.440 8.833 0.607 RESID 411 (H): N 112.100 112.100 120.871 -8.771 RESID 411 (H): HA 4.450 4.450 4.534 -0.084 RESID 411 (H): C 173.300 173.300 175.188 -1.888 RESID 411 (H): CA 55.900 55.900 56.147 -0.247 RESID 411 (H): CB 26.200 26.200 29.406 -3.206 RESID 411 (H): H 8.580 8.580 8.158 0.422 RESID 412 (L): N 115.100 115.100 118.007 -2.907 RESID 412 (L): HA 3.960 3.960 4.573 -0.613 RESID 412 (L): C 175.100 175.100 174.966 0.134 RESID 412 (L): CA 52.400 52.400 52.748 -0.348 RESID 412 (L): CB 42.000 42.000 40.413 1.587 RESID 412 (L): H 7.560 7.560 7.667 -0.107 RESID 413 (P): HA 4.270 4.270 4.413 -0.143 RESID 413 (P): C 177.600 177.600 176.902 0.698 RESID 413 (P): CA 62.300 62.300 63.447 -1.147 RESID 413 (P): CB 32.200 32.200 32.143 0.057 RESID 414 (Q): N 125.500 125.500 118.425 7.075 RESID 414 (Q): HA 4.080 4.080 4.324 -0.244 RESID 414 (Q): C 175.400 175.400 176.309 -0.909 RESID 414 (Q): CA 57.000 57.000 57.464 -0.464 RESID 414 (Q): CB 28.500 28.500 28.948 -0.448 RESID 414 (Q): H 9.170 9.170 8.843 0.327 RESID 415 (E): N 115.300 115.300 117.872 -2.572 RESID 415 (E): HA 4.260 4.260 4.551 -0.291 RESID 415 (E): C 176.700 176.700 175.535 1.165 RESID 415 (E): CA 58.700 58.700 56.170 2.530 RESID 415 (E): CB 28.300 28.300 30.233 -1.933 RESID 415 (E): H 9.390 9.390 8.344 1.046 RESID 416 (F): N 121.700 121.700 118.315 3.385 RESID 416 (F): HA 4.610 4.610 5.160 -0.550 RESID 416 (F): C 176.400 176.400 176.204 0.196 RESID 416 (F): CA 57.400 57.400 56.669 0.731 RESID 416 (F): CB 38.700 38.700 42.660 -3.960 RESID 416 (F): H 7.610 7.610 7.598 0.012 RESID 417 (G): N 113.000 113.000 107.290 5.710 RESID 417 (G): C 174.300 174.300 172.882 1.418 RESID 417 (G): CA 42.900 42.900 46.122 -3.222 RESID 417 (G): H 9.740 9.740 9.335 0.405 RESID 418 (D): N 121.500 121.500 116.132 5.368 RESID 418 (D): HA 3.940 3.940 4.583 -0.643 RESID 418 (D): C 177.900 177.900 176.373 1.527 RESID 418 (D): CA 57.600 57.600 54.749 2.851 RESID 418 (D): CB 39.700 39.700 40.615 -0.915 RESID 418 (D): H 8.680 8.680 7.992 0.688 RESID 419 (Q): N 116.400 116.400 120.553 -4.153 RESID 419 (Q): HA 3.910 3.910 4.260 -0.350 RESID 419 (Q): C 177.600 177.600 175.657 1.943 RESID 419 (Q): CA 58.000 58.000 57.842 0.159 RESID 419 (Q): CB 27.400 27.400 28.523 -1.123 RESID 419 (Q): H 8.780 8.780 8.523 0.257 RESID 420 (D): N 117.500 117.500 116.126 1.374 RESID 420 (D): HA 4.010 4.010 4.624 -0.614 RESID 420 (D): C 178.000 178.000 177.762 0.238 RESID 420 (D): CA 56.700 56.700 53.849 2.851 RESID 420 (D): CB 39.800 39.800 40.159 -0.359 RESID 420 (D): H 7.210 7.210 8.198 -0.988 RESID 421 (I): N 117.000 117.000 121.170 -4.170 RESID 421 (I): HA 4.080 4.080 4.233 -0.153 RESID 421 (I): C 176.500 176.500 176.522 -0.022 RESID 421 (I): CA 64.000 64.000 63.979 0.021 RESID 421 (I): CB 37.300 37.300 38.147 -0.847 RESID 421 (I): H 7.610 7.610 7.890 -0.280 RESID 422 (L): N 123.200 123.200 117.902 5.298 RESID 422 (L): HA 3.760 3.760 4.253 -0.493 RESID 422 (L): C 177.800 177.800 176.753 1.047 RESID 422 (L): CA 58.600 58.600 55.959 2.641 RESID 422 (L): CB 41.200 41.200 41.806 -0.606 RESID 422 (L): H 7.870 7.870 7.960 -0.090 RESID 423 (Q): N 115.600 115.600 116.261 -0.661 RESID 423 (Q): HA 3.880 3.880 4.493 -0.613 RESID 423 (Q): C 177.800 177.800 175.931 1.869 RESID 423 (Q): CA 58.600 58.600 56.084 2.516 RESID 423 (Q): CB 27.900 27.900 30.019 -2.119 RESID 423 (Q): H 7.860 7.860 7.873 -0.013 RESID 424 (M): N 115.500 115.500 118.661 -3.161 RESID 424 (M): HA 3.910 3.910 4.576 -0.666 RESID 424 (M): C 175.500 175.500 175.295 0.205 RESID 424 (M): CA 57.800 57.800 56.654 1.146 RESID 424 (M): CB 34.300 34.300 34.889 -0.589 RESID 424 (M): H 7.560 7.560 7.998 -0.438 RESID 425 (F): N 112.300 112.300 116.906 -4.606 RESID 425 (F): HA 4.700 4.700 5.069 -0.369 RESID 425 (F): C 177.300 177.300 177.322 -0.022 RESID 425 (F): CA 59.900 59.900 57.778 2.123 RESID 425 (F): CB 38.500 38.500 40.483 -1.982 RESID 425 (F): H 7.680 7.680 7.808 -0.128 RESID 426 (M): N 127.400 127.400 120.088 7.312 RESID 426 (M): HA 4.630 4.630 4.368 0.262 RESID 426 (M): C 173.800 173.800 175.539 -1.739 RESID 426 (M): CA 59.100 59.100 60.145 -1.045 RESID 426 (M): CB 31.800 31.800 30.182 1.618 RESID 426 (M): H 8.540 8.540 8.451 0.089 RESID 427 (P): HA 4.010 4.010 4.248 -0.238 RESID 427 (P): C 176.800 176.800 176.787 0.013 RESID 427 (P): CA 65.200 65.200 64.119 1.081 RESID 427 (P): CB 30.600 30.600 30.695 -0.095 RESID 428 (F): N 110.000 110.000 118.263 -8.263 RESID 428 (F): HA 4.270 4.270 4.599 -0.329 RESID 428 (F): C 174.600 174.600 176.154 -1.554 RESID 428 (F): CA 57.700 57.700 58.943 -1.243 RESID 428 (F): CB 38.000 38.000 39.697 -1.697 RESID 428 (F): H 6.560 6.560 7.405 -0.845 RESID 429 (G): N 105.500 105.500 102.082 3.418 RESID 429 (G): C 170.100 170.100 172.863 -2.763 RESID 429 (G): CA 44.400 44.400 44.072 0.328 RESID 429 (G): H 7.650 7.650 7.314 0.336 RESID 430 (N): N 117.400 117.400 116.574 0.826 RESID 430 (N): HA 4.630 4.630 4.372 0.258 RESID 430 (N): C 173.200 173.200 175.151 -1.951 RESID 430 (N): CA 52.600 52.600 54.467 -1.867 RESID 430 (N): CB 37.200 37.200 39.051 -1.851 RESID 430 (N): H 9.020 9.020 7.555 1.465 RESID 431 (V): N 128.000 128.000 119.181 8.819 RESID 431 (V): HA 3.750 3.750 4.347 -0.597 RESID 431 (V): C 176.400 176.400 177.992 -1.592 RESID 431 (V): CA 61.800 61.800 64.068 -2.268 RESID 431 (V): CB 31.900 31.900 32.728 -0.828 RESID 431 (V): H 8.480 8.480 8.763 -0.283 RESID 432 (I): N 128.000 128.000 115.104 12.896 RESID 432 (I): HA 3.920 3.920 3.756 0.164 RESID 432 (I): C 176.100 176.100 175.719 0.381 RESID 432 (I): CA 62.500 62.500 63.879 -1.379 RESID 432 (I): CB 37.400 37.400 36.885 0.515 RESID 432 (I): H 8.840 8.840 8.507 0.333 RESID 433 (S): N 113.600 113.600 114.077 -0.477 RESID 433 (S): HA 4.440 4.440 4.675 -0.235 RESID 433 (S): C 171.000 171.000 172.143 -1.143 RESID 433 (S): CA 57.300 57.300 58.063 -0.763 RESID 433 (S): CB 65.200 65.200 66.734 -1.534 RESID 433 (S): H 7.280 7.280 8.149 -0.869 RESID 434 (A): N 125.700 125.700 124.232 1.468 RESID 434 (A): HA 4.910 4.910 5.215 -0.305 RESID 434 (A): C 174.600 174.600 175.156 -0.556 RESID 434 (A): CA 51.000 51.000 51.043 -0.043 RESID 434 (A): CB 21.200 21.200 22.895 -1.695 RESID 434 (A): H 8.270 8.270 8.434 -0.164 RESID 435 (K): N 120.900 120.900 120.896 0.004 RESID 435 (K): HA 4.470 4.470 4.618 -0.148 RESID 435 (K): C 173.800 173.800 174.303 -0.503 RESID 435 (K): CA 53.700 53.700 55.097 -1.397 RESID 435 (K): CB 36.400 36.400 35.822 0.578 RESID 435 (K): H 8.490 8.490 8.296 0.194 RESID 436 (V): N 122.200 122.200 121.185 1.015 RESID 436 (V): HA 3.920 3.920 4.182 -0.262 RESID 436 (V): C 175.100 175.100 174.431 0.669 RESID 436 (V): CA 63.600 63.600 61.171 2.429 RESID 436 (V): CB 33.500 33.500 31.745 1.755 RESID 436 (V): H 8.390 8.390 8.261 0.129 RESID 437 (F): N 125.900 125.900 117.620 8.280 RESID 437 (F): HA 4.400 4.400 4.019 0.381 RESID 437 (F): C 173.600 173.600 175.647 -2.047 RESID 437 (F): CA 57.700 57.700 57.657 0.043 RESID 437 (F): CB 39.000 39.000 37.870 1.130 RESID 437 (F): H 8.250 8.250 7.418 0.832 RESID 438 (I): N 121.900 121.900 114.731 7.169 RESID 438 (I): HA 4.460 4.460 3.598 0.862 RESID 438 (I): C 175.700 175.700 175.565 0.135 RESID 438 (I): CA 58.300 58.300 62.608 -4.308 RESID 438 (I): CB 39.700 39.700 36.477 3.223 RESID 438 (I): H 8.520 8.520 8.887 -0.367 RESID 439 (D): N 126.500 126.500 119.808 6.692 RESID 439 (D): HA 4.580 4.580 4.075 0.505 RESID 439 (D): C 176.300 176.300 176.284 0.016 RESID 439 (D): CA 53.600 53.600 55.308 -1.708 RESID 439 (D): CB 42.300 42.300 39.633 2.667 RESID 439 (D): H 8.730 8.730 8.423 0.307 RESID 440 (K): N 127.300 127.300 117.031 10.269 RESID 440 (K): HA 4.070 4.070 3.693 0.377 RESID 440 (K): C 176.900 176.900 176.198 0.702 RESID 440 (K): CA 57.800 57.800 59.058 -1.258 RESID 440 (K): CB 32.100 32.100 30.894 1.206 RESID 440 (K): H 8.930 8.930 8.024 0.906 RESID 441 (Q): N 117.400 117.400 115.391 2.009 RESID 441 (Q): HA 4.230 4.230 4.464 -0.234 RESID 441 (Q): C 177.200 177.200 176.030 1.170 RESID 441 (Q): CA 57.600 57.600 55.835 1.765 RESID 441 (Q): CB 28.800 28.800 29.217 -0.417 RESID 441 (Q): H 8.650 8.650 8.051 0.599 RESID 442 (T): N 107.300 107.300 115.584 -8.284 RESID 442 (T): HA 4.290 4.290 4.274 0.016 RESID 442 (T): C 175.100 175.100 174.662 0.438 RESID 442 (T): CA 61.200 61.200 61.024 0.176 RESID 442 (T): CB 70.300 70.300 69.685 0.615 RESID 442 (T): H 7.830 7.830 8.166 -0.336 RESID 443 (N): N 117.300 117.300 118.303 -1.003 RESID 443 (N): HA 4.300 4.300 4.844 -0.544 RESID 443 (N): C 173.400 173.400 174.581 -1.181 RESID 443 (N): CA 54.300 54.300 52.267 2.033 RESID 443 (N): CB 37.600 37.600 37.863 -0.263 RESID 443 (N): H 8.470 8.470 8.417 0.053 RESID 444 (L): N 118.000 118.000 119.491 -1.491 RESID 444 (L): HA 4.560 4.560 4.513 0.047 RESID 444 (L): C 176.700 176.700 177.484 -0.784 RESID 444 (L): CA 53.300 53.300 53.822 -0.522 RESID 444 (L): CB 43.500 43.500 43.179 0.320 RESID 444 (L): H 7.660 7.660 7.436 0.224 RESID 445 (S): N 115.500 115.500 114.887 0.613 RESID 445 (S): HA 4.460 4.460 4.158 0.302 RESID 445 (S): C 176.500 176.500 173.412 3.088 RESID 445 (S): CA 57.900 57.900 58.675 -0.775 RESID 445 (S): CB 63.500 63.500 63.673 -0.173 RESID 445 (S): H 8.840 8.840 8.130 0.710 RESID 446 (K): N 125.200 125.200 122.483 2.717 RESID 446 (K): HA 4.500 4.500 4.345 0.155 RESID 446 (K): C 176.100 176.100 176.805 -0.705 RESID 446 (K): CA 56.300 56.300 55.133 1.167 RESID 446 (K): CB 32.200 32.200 34.685 -2.485 RESID 446 (K): H 9.230 9.230 8.398 0.832 RESID 447 (C): N 113.000 113.000 116.681 -3.681 RESID 447 (C): C 172.500 172.500 172.670 -0.170 RESID 447 (C): CA 60.400 60.400 59.797 0.603 RESID 447 (C): CB 24.900 24.900 27.095 -2.195 RESID 447 (C): H 10.020 10.020 8.126 1.894 RESID 448 (F): N 115.200 115.200 113.205 1.995 RESID 448 (F): HA 5.340 5.340 4.715 0.625 RESID 448 (F): C 172.400 172.400 173.285 -0.885 RESID 448 (F): CA 54.700 54.700 55.736 -1.036 RESID 448 (F): CB 42.000 42.000 40.144 1.856 RESID 448 (F): H 7.810 7.810 6.900 0.910 RESID 449 (G): N 107.700 107.700 107.031 0.669 RESID 449 (G): C 170.100 170.100 172.304 -2.204 RESID 449 (G): CA 45.200 45.200 43.916 1.284 RESID 449 (G): H 9.310 9.310 8.243 1.067 RESID 450 (F): N 119.900 119.900 111.751 8.149 RESID 450 (F): HA 5.430 5.430 5.065 0.365 RESID 450 (F): C 172.800 172.800 172.859 -0.059 RESID 450 (F): CA 55.000 55.000 56.909 -1.909 RESID 450 (F): CB 43.600 43.600 40.586 3.014 RESID 450 (F): H 8.760 8.760 7.933 0.827 RESID 451 (V): N 123.800 123.800 119.791 4.009 RESID 451 (V): HA 4.290 4.290 4.801 -0.511 RESID 451 (V): C 172.400 172.400 175.464 -3.064 RESID 451 (V): CA 59.800 59.800 60.456 -0.656 RESID 451 (V): CB 36.100 36.100 35.096 1.004 RESID 451 (V): H 7.930 7.930 8.430 -0.500 RESID 452 (S): N 119.600 119.600 127.077 -7.477 RESID 452 (S): HA 5.120 5.120 4.877 0.243 RESID 452 (S): C 173.200 173.200 173.924 -0.724 RESID 452 (S): CA 55.700 55.700 58.124 -2.424 RESID 452 (S): CB 66.100 66.100 62.107 3.993 RESID 452 (S): H 8.540 8.540 8.862 -0.322 RESID 453 (Y): N 121.400 121.400 122.905 -1.505 RESID 453 (Y): HA 5.380 5.380 4.623 0.757 RESID 453 (Y): C 173.600 173.600 177.318 -3.718 RESID 453 (Y): CA 56.500 56.500 58.687 -2.187 RESID 453 (Y): CB 42.200 42.200 38.549 3.651 RESID 453 (Y): H 8.380 8.380 8.035 0.345 RESID 454 (D): N 113.300 113.300 122.361 -9.061 RESID 454 (D): HA 4.490 4.490 4.396 0.094 RESID 454 (D): C 176.100 176.100 175.557 0.543 RESID 454 (D): CA 52.800 52.800 56.348 -3.548 RESID 454 (D): CB 40.400 40.400 41.613 -1.213 RESID 454 (D): H 7.860 7.860 8.743 -0.883 RESID 455 (N): N 113.800 113.800 111.658 2.142 RESID 455 (N): HA 5.050 5.050 5.009 0.041 RESID 455 (N): C 173.100 173.100 173.803 -0.703 RESID 455 (N): CA 50.700 50.700 51.839 -1.139 RESID 455 (N): CB 41.100 41.100 39.561 1.539 RESID 455 (N): H 7.200 7.200 7.798 -0.598 RESID 456 (P): HA 4.170 4.170 4.469 -0.299 RESID 456 (P): C 177.300 177.300 177.157 0.143 RESID 456 (P): CA 64.200 64.200 65.206 -1.006 RESID 456 (P): CB 32.300 32.300 32.231 0.069 RESID 457 (V): N 120.900 120.900 117.362 3.538 RESID 457 (V): HA 3.620 3.620 4.112 -0.492 RESID 457 (V): C 179.000 179.000 176.946 2.054 RESID 457 (V): CA 65.900 65.900 64.142 1.758 RESID 457 (V): CB 30.800 30.800 31.169 -0.369 RESID 457 (V): H 8.120 8.120 7.978 0.142 RESID 458 (S): N 117.800 117.800 115.208 2.592 RESID 458 (S): HA 3.940 3.940 4.648 -0.708 RESID 458 (S): C 173.600 173.600 174.666 -1.066 RESID 458 (S): CA 61.100 61.100 60.000 1.100 RESID 458 (S): CB 62.400 62.400 64.718 -2.318 RESID 458 (S): H 7.830 7.830 7.648 0.182 RESID 459 (A): N 120.000 120.000 124.062 -4.062 RESID 459 (A): HA 3.750 3.750 4.461 -0.711 RESID 459 (A): C 178.100 178.100 178.051 0.049 RESID 459 (A): CA 54.500 54.500 53.564 0.936 RESID 459 (A): CB 17.900 17.900 19.070 -1.170 RESID 459 (A): H 6.370 6.370 7.892 -1.522 RESID 460 (Q): N 116.100 116.100 118.852 -2.752 RESID 460 (Q): HA 3.830 3.830 4.010 -0.180 RESID 460 (Q): C 178.000 178.000 177.011 0.989 RESID 460 (Q): CA 58.500 58.500 58.329 0.171 RESID 460 (Q): CB 27.400 27.400 28.546 -1.145 RESID 460 (Q): H 7.710 7.710 8.400 -0.690 RESID 461 (A): N 122.800 122.800 119.741 3.059 RESID 461 (A): HA 3.960 3.960 4.252 -0.292 RESID 461 (A): C 179.500 179.500 177.388 2.112 RESID 461 (A): CA 54.500 54.500 52.907 1.593 RESID 461 (A): CB 17.500 17.500 19.151 -1.651 RESID 461 (A): H 7.880 7.880 7.707 0.173 RESID 462 (A): N 121.400 121.400 120.054 1.346 RESID 462 (A): HA 2.400 2.400 3.508 -1.108 RESID 462 (A): C 179.400 179.400 178.262 1.138 RESID 462 (A): CA 54.100 54.100 53.303 0.797 RESID 462 (A): CB 18.700 18.700 19.732 -1.032 RESID 462 (A): H 7.860 7.860 7.560 0.300 RESID 463 (I): N 118.600 118.600 117.662 0.938 RESID 463 (I): HA 3.240 3.240 3.847 -0.607 RESID 463 (I): C 177.500 177.500 176.091 1.409 RESID 463 (I): CA 66.000 66.000 62.488 3.512 RESID 463 (I): CB 38.300 38.300 37.913 0.387 RESID 463 (I): H 8.090 8.090 7.729 0.361 RESID 464 (Q): N 117.000 117.000 116.711 0.289 RESID 464 (Q): HA 3.870 3.870 4.412 -0.542 RESID 464 (Q): C 177.700 177.700 175.002 2.698 RESID 464 (Q): CA 58.200 58.200 55.952 2.248 RESID 464 (Q): CB 27.900 27.900 29.535 -1.635 RESID 464 (Q): H 7.780 7.780 7.907 -0.127 RESID 465 (A): N 117.200 117.200 121.005 -3.805 RESID 465 (A): HA 4.230 4.230 4.444 -0.214 RESID 465 (A): C 179.200 179.200 176.724 2.476 RESID 465 (A): CA 53.800 53.800 53.505 0.295 RESID 465 (A): CB 21.100 21.100 20.566 0.534 RESID 465 (A): H 7.540 7.540 7.635 -0.095 RESID 466 (M): N 110.800 110.800 116.366 -5.566 RESID 466 (M): HA 4.820 4.820 4.473 0.347 RESID 466 (M): C 177.600 177.600 175.727 1.873 RESID 466 (M): CA 53.300 53.300 54.944 -1.644 RESID 466 (M): CB 31.600 31.600 34.838 -3.238 RESID 466 (M): H 8.230 8.230 7.897 0.333 RESID 467 (N): N 119.100 119.100 118.768 0.332 RESID 467 (N): HA 4.490 4.490 4.625 -0.135 RESID 467 (N): C 176.300 176.300 177.001 -0.701 RESID 467 (N): CA 56.200 56.200 54.551 1.649 RESID 467 (N): CB 38.200 38.200 38.536 -0.336 RESID 467 (N): H 8.560 8.560 7.484 1.076 RESID 468 (G): N 117.900 117.900 113.377 4.523 RESID 468 (G): C 172.800 172.800 174.146 -1.346 RESID 468 (G): CA 45.300 45.300 46.136 -0.836 RESID 468 (G): H 8.930 8.930 9.047 -0.117 RESID 469 (F): N 123.300 123.300 119.954 3.346 RESID 469 (F): HA 4.190 4.190 4.500 -0.310 RESID 469 (F): C 174.400 174.400 175.139 -0.739 RESID 469 (F): CA 58.700 58.700 58.191 0.509 RESID 469 (F): CB 40.600 40.600 40.730 -0.130 RESID 469 (F): H 7.950 7.950 7.611 0.339 RESID 470 (Q): N 129.200 129.200 119.353 9.847 RESID 470 (Q): HA 4.590 4.590 4.142 0.448 RESID 470 (Q): C 174.100 174.100 174.125 -0.025 RESID 470 (Q): CA 55.500 55.500 56.871 -1.371 RESID 470 (Q): CB 28.800 28.800 27.892 0.907 RESID 470 (Q): H 8.330 8.330 8.206 0.124 RESID 471 (I): N 126.300 126.300 123.453 2.847 RESID 471 (I): HA 4.170 4.170 4.382 -0.212 RESID 471 (I): C 175.400 175.400 175.688 -0.288 RESID 471 (I): CA 59.600 59.600 60.389 -0.789 RESID 471 (I): CB 39.100 39.100 40.654 -1.554 RESID 471 (I): H 8.440 8.440 8.295 0.145 RESID 472 (G): N 117.500 117.500 115.159 2.341 RESID 472 (G): C 174.700 174.700 175.104 -0.404 RESID 472 (G): CA 46.500 46.500 45.298 1.202 RESID 472 (G): H 8.980 8.980 8.558 0.422 RESID 473 (M): N 124.100 124.100 112.397 11.703 RESID 473 (M): HA 4.380 4.380 4.159 0.221 RESID 473 (M): C 175.700 175.700 174.754 0.946 RESID 473 (M): CA 55.000 55.000 57.030 -2.030 RESID 473 (M): CB 32.900 32.900 30.633 2.267 RESID 473 (M): H 9.070 9.070 8.620 0.450 RESID 474 (K): N 118.700 118.700 116.311 2.389 RESID 474 (K): HA 4.480 4.480 4.718 -0.238 RESID 474 (K): C 174.300 174.300 175.160 -0.860 RESID 474 (K): CA 54.600 54.600 54.225 0.375 RESID 474 (K): CB 35.100 35.100 35.280 -0.180 RESID 474 (K): H 7.770 7.770 7.415 0.355 RESID 475 (R): N 119.600 119.600 120.330 -0.730 RESID 475 (R): HA 4.800 4.800 4.273 0.527 RESID 475 (R): C 175.700 175.700 174.835 0.865 RESID 475 (R): CA 54.000 54.000 56.581 -2.581 RESID 475 (R): CB 31.300 31.300 30.326 0.974 RESID 475 (R): H 8.350 8.350 8.723 -0.373 RESID 476 (L): N 123.500 123.500 123.440 0.060 RESID 476 (L): HA 4.430 4.430 4.593 -0.163 RESID 476 (L): C 177.600 177.600 175.169 2.431 RESID 476 (L): CA 55.500 55.500 53.491 2.009 RESID 476 (L): CB 42.800 42.800 43.735 -0.935 RESID 476 (L): H 9.130 9.130 8.433 0.697 RESID 477 (K): N 123.200 123.200 126.941 -3.741 RESID 477 (K): HA 5.160 5.160 4.643 0.517 RESID 477 (K): C 174.100 174.100 174.481 -0.381 RESID 477 (K): CA 54.500 54.500 54.683 -0.183 RESID 477 (K): CB 34.900 34.900 34.789 0.111 RESID 477 (K): H 8.090 8.090 8.551 -0.461 RESID 478 (V): N 127.100 127.100 122.166 4.934 RESID 478 (V): HA 4.900 4.900 4.462 0.438 RESID 478 (V): C 173.700 173.700 173.733 -0.033 RESID 478 (V): CA 61.000 61.000 60.450 0.550 RESID 478 (V): CB 33.700 33.700 34.348 -0.648 RESID 478 (V): H 8.820 8.820 8.482 0.338 RESID 479 (Q): N 123.600 123.600 120.400 3.200 RESID 479 (Q): HA 4.810 4.810 4.786 0.024 RESID 479 (Q): C 173.600 173.600 173.710 -0.110 RESID 479 (Q): CA 53.200 53.200 54.413 -1.214 RESID 479 (Q): CB 33.500 33.500 33.051 0.449 RESID 479 (Q): H 9.130 9.130 8.462 0.668 RESID 480 (L): N 123.200 123.200 114.933 8.267 RESID 480 (L): HA 4.440 4.440 4.913 -0.473 RESID 480 (L): C 177.100 177.100 176.680 0.420 RESID 480 (L): CA 54.600 54.600 53.549 1.051 RESID 480 (L): CB 42.400 42.400 45.573 -3.173 RESID 480 (L): H 8.840 8.840 8.182 0.658 RESID 481 (K): N 124.500 124.500 120.275 4.225 RESID 481 (K): HA 4.310 4.310 4.004 0.306 RESID 481 (K): C 175.200 175.200 177.154 -1.954 RESID 481 (K): CA 56.700 56.700 58.599 -1.899 RESID 481 (K): CB 33.100 33.100 31.390 1.710 RESID 481 (K): H 8.400 8.400 8.436 -0.036 RESID 482 (R): N 126.600 126.600 117.728 8.872 RESID 482 (R): HA 4.350 4.350 3.886 0.464 RESID 482 (R): C 175.800 175.800 174.811 0.989 RESID 482 (R): CA 55.600 55.600 57.118 -1.518 RESID 482 (R): CB 31.100 31.100 29.420 1.680 RESID 482 (R): H 8.770 8.770 8.267 0.503 RESID 483 (S): N 118.100 118.100 116.450 1.650 RESID 483 (S): HA 4.400 4.400 4.388 0.012 RESID 483 (S): C 174.200 174.200 174.391 -0.191 RESID 483 (S): CA 58.000 58.000 58.182 -0.182 RESID 483 (S): CB 63.500 63.500 63.427 0.073 RESID 483 (S): H 8.610 8.610 8.142 0.468 RESID 484 (K): N 123.000 123.000 121.224 1.776 RESID 484 (K): HA 4.210 4.210 4.455 -0.245 RESID 484 (K): C 175.900 175.900 175.753 0.147 RESID 484 (K): CA 56.300 56.300 55.567 0.733 RESID 484 (K): CB 32.500 32.500 32.730 -0.230 RESID 484 (K): H 8.560 8.560 8.555 0.005 RESID 485 (N): N 119.600 119.600 118.892 0.708 RESID 485 (N): HA 4.600 4.600 4.761 -0.161 RESID 485 (N): C 174.400 174.400 175.647 -1.247 RESID 485 (N): CA 52.900 52.900 53.091 -0.191 RESID 485 (N): CB 38.400 38.400 38.985 -0.585 RESID 485 (N): H 8.560 8.560 7.803 0.757 RESID 486 (D): N 121.100 121.100 119.815 1.285 RESID 486 (D): HA 4.520 4.520 4.681 -0.161 RESID 486 (D): C 175.700 175.700 175.900 -0.200 RESID 486 (D): CA 54.000 54.000 54.531 -0.531 RESID 486 (D): CB 40.800 40.800 41.055 -0.255 RESID 486 (D): H 8.250 8.250 8.702 -0.452 RESID 487 (S): N 115.400 115.400 114.349 1.051 RESID 487 (S): HA 4.310 4.310 4.286 0.024 RESID 487 (S): C 172.800 172.800 173.426 -0.626 RESID 487 (S): CA 57.700 57.700 59.023 -1.323 RESID 487 (S): CB 63.600 63.600 63.737 -0.137 RESID 487 (S): H 8.090 8.090 7.747 0.343 RESID 488 (K): N 122.300 122.300 121.256 1.044 RESID 488 (K): HA 4.050 4.050 4.744 -0.694 RESID 488 (K): C 174.500 174.500 173.928 0.572 RESID 488 (K): CA 54.000 54.000 54.065 -0.065 RESID 488 (K): CB 32.400 32.400 33.497 -1.097 RESID 488 (K): H 8.090 8.090 8.427 -0.337 RESID 489 (P): HA 4.280 4.280 4.527 -0.247 RESID 489 (P): C 175.000 175.000 175.564 -0.564 RESID 489 (P): CA 63.200 63.200 63.242 -0.042 RESID 489 (P): CB 31.100 31.100 31.949 -0.849 N HA C CA CB H RESID 396 (H): 3.461 -0.309 -0.291 -2.562 1.340 -0.409 RESID 397 (M): 3.889 -0.709 0.896 -0.472 -2.856 0.639 RESID 398 (Q): 7.032 0.233 -0.097 -2.040 0.949 -0.118 RESID 399 (K): 6.013 -0.125 -2.218 -1.639 0.059 -0.215 RESID 400 (E): 3.393 -0.365 1.117 0.315 0.518 -0.046 RESID 401 (G): 1.845 ----- -0.989 -0.636 ----- 1.072 RESID 402 (P): ----- 0.011 -2.470 -1.968 -0.437 ----- RESID 403 (E): 2.861 -0.358 1.379 1.710 -2.612 1.025 RESID 404 (G): 0.835 ----- -0.833 -1.822 ----- -0.006 RESID 405 (A): -3.205 0.216 -1.859 -0.851 2.940 0.201 RESID 406 (N): -1.653 0.393 -1.901 0.893 1.699 0.003 RESID 407 (L): 1.253 0.904 -1.331 -3.000 3.643 1.528 RESID 408 (F): -7.132 0.515 -1.030 -0.555 4.359 0.738 RESID 409 (I): -1.068 0.964 -1.099 -3.169 2.966 0.745 RESID 410 (Y): 0.168 0.114 0.076 -1.523 1.480 0.607 RESID 411 (H): -8.771 -0.084 -1.888 -0.247 -3.206 0.422 RESID 412 (L): -2.907 -0.613 0.134 -0.348 1.587 -0.107 RESID 413 (P): ----- -0.143 0.698 -1.147 0.057 ----- RESID 414 (Q): 7.075 -0.244 -0.909 -0.464 -0.448 0.327 RESID 415 (E): -2.572 -0.291 1.165 2.530 -1.933 1.046 RESID 416 (F): 3.385 -0.550 0.196 0.731 -3.960 0.012 RESID 417 (G): 5.710 ----- 1.418 -3.222 ----- 0.405 RESID 418 (D): 5.368 -0.643 1.527 2.851 -0.915 0.688 RESID 419 (Q): -4.153 -0.350 1.943 0.159 -1.123 0.257 RESID 420 (D): 1.374 -0.614 0.238 2.851 -0.359 -0.988 RESID 421 (I): -4.170 -0.153 -0.022 0.021 -0.847 -0.280 RESID 422 (L): 5.298 -0.493 1.047 2.641 -0.606 -0.090 RESID 423 (Q): -0.661 -0.613 1.869 2.516 -2.119 -0.013 RESID 424 (M): -3.161 -0.666 0.205 1.146 -0.589 -0.438 RESID 425 (F): -4.606 -0.369 -0.022 2.123 -1.982 -0.128 RESID 426 (M): 7.312 0.262 -1.739 -1.045 1.618 0.089 RESID 427 (P): ----- -0.238 0.013 1.081 -0.095 ----- RESID 428 (F): -8.263 -0.329 -1.554 -1.243 -1.697 -0.845 RESID 429 (G): 3.418 ----- -2.763 0.328 ----- 0.336 RESID 430 (N): 0.826 0.258 -1.951 -1.867 -1.851 1.465 RESID 431 (V): 8.819 -0.597 -1.592 -2.268 -0.828 -0.283 RESID 432 (I): 12.896 0.164 0.381 -1.379 0.515 0.333 RESID 433 (S): -0.477 -0.235 -1.143 -0.763 -1.534 -0.869 RESID 434 (A): 1.468 -0.305 -0.556 -0.043 -1.695 -0.164 RESID 435 (K): 0.004 -0.148 -0.503 -1.397 0.578 0.194 RESID 436 (V): 1.015 -0.262 0.669 2.429 1.755 0.129 RESID 437 (F): 8.280 0.381 -2.047 0.043 1.130 0.832 RESID 438 (I): 7.169 0.862 0.135 -4.308 3.223 -0.367 RESID 439 (D): 6.692 0.505 0.016 -1.708 2.667 0.307 RESID 440 (K): 10.269 0.377 0.702 -1.258 1.206 0.906 RESID 441 (Q): 2.009 -0.234 1.170 1.765 -0.417 0.599 RESID 442 (T): -8.284 0.016 0.438 0.176 0.615 -0.336 RESID 443 (N): -1.003 -0.544 -1.181 2.033 -0.263 0.053 RESID 444 (L): -1.491 0.047 -0.784 -0.522 0.320 0.224 RESID 445 (S): 0.613 0.302 3.088 -0.775 -0.173 0.710 RESID 446 (K): 2.717 0.155 -0.705 1.167 -2.485 0.832 RESID 447 (C): -3.681 ----- -0.170 0.603 -2.195 1.894 RESID 448 (F): 1.995 0.625 -0.885 -1.036 1.856 0.910 RESID 449 (G): 0.669 ----- -2.204 1.284 ----- 1.067 RESID 450 (F): 8.149 0.365 -0.059 -1.909 3.014 0.827 RESID 451 (V): 4.009 -0.511 -3.064 -0.656 1.004 -0.500 RESID 452 (S): -7.477 0.243 -0.724 -2.424 3.993 -0.322 RESID 453 (Y): -1.505 0.757 -3.718 -2.187 3.651 0.345 RESID 454 (D): -9.061 0.094 0.543 -3.548 -1.213 -0.883 RESID 455 (N): 2.142 0.041 -0.703 -1.139 1.539 -0.598 RESID 456 (P): ----- -0.299 0.143 -1.006 0.069 ----- RESID 457 (V): 3.538 -0.492 2.054 1.758 -0.369 0.142 RESID 458 (S): 2.592 -0.708 -1.066 1.100 -2.318 0.182 RESID 459 (A): -4.062 -0.711 0.049 0.936 -1.170 -1.522 RESID 460 (Q): -2.752 -0.180 0.989 0.171 -1.145 -0.690 RESID 461 (A): 3.059 -0.292 2.112 1.593 -1.651 0.173 RESID 462 (A): 1.346 -1.108 1.138 0.797 -1.032 0.300 RESID 463 (I): 0.938 -0.607 1.409 3.512 0.387 0.361 RESID 464 (Q): 0.289 -0.542 2.698 2.248 -1.635 -0.127 RESID 465 (A): -3.805 -0.214 2.476 0.295 0.534 -0.095 RESID 466 (M): -5.566 0.347 1.873 -1.644 -3.238 0.333 RESID 467 (N): 0.332 -0.135 -0.701 1.649 -0.336 1.076 RESID 468 (G): 4.523 ----- -1.346 -0.836 ----- -0.117 RESID 469 (F): 3.346 -0.310 -0.739 0.509 -0.130 0.339 RESID 470 (Q): 9.847 0.448 -0.025 -1.371 0.907 0.124 RESID 471 (I): 2.847 -0.212 -0.288 -0.789 -1.554 0.145 RESID 472 (G): 2.341 ----- -0.404 1.202 ----- 0.422 RESID 473 (M): 11.703 0.221 0.946 -2.030 2.267 0.450 RESID 474 (K): 2.389 -0.238 -0.860 0.375 -0.180 0.355 RESID 475 (R): -0.730 0.527 0.865 -2.581 0.974 -0.373 RESID 476 (L): 0.060 -0.163 2.431 2.009 -0.935 0.697 RESID 477 (K): -3.741 0.517 -0.381 -0.183 0.111 -0.461 RESID 478 (V): 4.934 0.438 -0.033 0.550 -0.648 0.338 RESID 479 (Q): 3.200 0.024 -0.110 -1.214 0.449 0.668 RESID 480 (L): 8.267 -0.473 0.420 1.051 -3.173 0.658 RESID 481 (K): 4.225 0.306 -1.954 -1.899 1.710 -0.036 RESID 482 (R): 8.872 0.464 0.989 -1.518 1.680 0.503 RESID 483 (S): 1.650 0.012 -0.191 -0.182 0.073 0.468 RESID 484 (K): 1.776 -0.245 0.147 0.733 -0.230 0.005 RESID 485 (N): 0.708 -0.161 -1.247 -0.191 -0.585 0.757 RESID 486 (D): 1.285 -0.161 -0.200 -0.531 -0.255 -0.452 RESID 487 (S): 1.051 0.024 -0.626 -1.323 -0.137 0.343 RESID 488 (K): 1.044 -0.694 0.572 -0.065 -1.097 -0.337 RESID 489 (P): ----- -0.247 -0.564 -0.042 -0.849 ----- DATA CS_STAT_INFO N RMS: 4.838 ppm Count: 90 Average Difference: -1.455 +/- 4.640 ppm DATA CS_STAT_INFO HA RMS: 0.437 ppm Count: 101 Average Difference: 0.059 +/- 0.435 ppm DATA CS_STAT_INFO C RMS: 1.330 ppm Count: 95 Average Difference: 0.133 +/- 1.331 ppm DATA CS_STAT_INFO CA RMS: 1.633 ppm Count: 95 Average Difference: 0.230 +/- 1.625 ppm DATA CS_STAT_INFO CB RMS: 1.752 ppm Count: 88 Average Difference: 0.029 +/- 1.762 ppm DATA CS_STAT_INFO HN RMS: 0.613 ppm Count: 90 Average Difference: -0.201 +/- 0.582 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 395 (S): N 115.500 115.500 117.713 -2.213 RESID 395 (S): HA 4.300 4.300 4.201 0.099 RESID 395 (S): C 173.900 173.900 173.684 0.216 RESID 395 (S): CA 57.900 57.900 57.922 -0.022 RESID 395 (S): CB 63.400 63.400 63.491 -0.091 RESID 395 (S): H 8.200 8.200 8.233 -0.033 RESID 396 (H): N 123.500 123.500 120.594 2.906 RESID 396 (H): HA 4.560 4.560 4.789 -0.229 RESID 396 (H): C 174.100 174.100 175.488 -1.388 RESID 396 (H): CA 53.700 53.700 54.830 -1.130 RESID 396 (H): CB 32.200 32.200 31.117 1.083 RESID 396 (H): H 8.120 8.120 8.334 -0.213 RESID 397 (M): N 121.200 121.200 119.825 1.375 RESID 397 (M): HA 4.320 4.320 4.356 -0.036 RESID 397 (M): C 175.400 175.400 175.813 -0.413 RESID 397 (M): CA 55.000 55.000 57.260 -2.260 RESID 397 (M): CB 32.500 32.500 32.968 -0.468 RESID 397 (M): H 8.300 8.300 8.646 -0.346 RESID 398 (Q): N 122.100 122.100 118.358 3.742 RESID 398 (Q): HA 4.190 4.190 4.413 -0.223 RESID 398 (Q): C 174.800 174.800 174.176 0.624 RESID 398 (Q): CA 55.200 55.200 55.802 -0.602 RESID 398 (Q): CB 28.900 28.900 29.690 -0.790 RESID 398 (Q): H 8.540 8.540 8.121 0.419 RESID 399 (K): N 123.000 123.000 121.750 1.250 RESID 399 (K): HA 4.220 4.220 4.589 -0.369 RESID 399 (K): C 174.800 174.800 175.660 -0.860 RESID 399 (K): CA 55.600 55.600 55.273 0.327 RESID 399 (K): CB 33.000 33.000 35.155 -2.155 RESID 399 (K): H 8.180 8.180 8.319 -0.139 RESID 400 (E): N 122.000 122.000 116.028 5.972 RESID 400 (E): HA 4.430 4.430 4.186 0.244 RESID 400 (E): C 176.400 176.400 175.972 0.428 RESID 400 (E): CA 55.400 55.400 57.539 -2.139 RESID 400 (E): CB 31.400 31.400 28.415 2.985 RESID 400 (E): H 8.350 8.350 8.897 -0.547 RESID 401 (G): N 109.500 109.500 107.210 2.290 RESID 401 (G): C 171.500 171.500 172.275 -0.775 RESID 401 (G): CA 43.700 43.700 44.484 -0.784 RESID 401 (G): H 9.050 9.050 7.960 1.090 RESID 402 (P): HA 4.420 4.420 4.490 -0.070 RESID 402 (P): C 173.900 173.900 176.404 -2.504 RESID 402 (P): CA 61.900 61.900 64.331 -2.431 RESID 402 (P): CB 32.200 32.200 32.648 -0.448 RESID 403 (E): N 119.600 119.600 117.611 1.989 RESID 403 (E): HA 3.960 3.960 4.418 -0.458 RESID 403 (E): C 177.300 177.300 175.683 1.617 RESID 403 (E): CA 58.100 58.100 56.920 1.180 RESID 403 (E): CB 29.000 29.000 30.281 -1.281 RESID 403 (E): H 8.420 8.420 8.323 0.097 RESID 404 (G): N 112.800 112.800 106.702 6.098 RESID 404 (G): C 173.300 173.300 173.591 -0.291 RESID 404 (G): CA 44.900 44.900 45.425 -0.525 RESID 404 (G): H 8.500 8.500 8.324 0.176 RESID 405 (A): N 120.000 120.000 124.570 -4.570 RESID 405 (A): HA 4.550 4.550 4.355 0.195 RESID 405 (A): C 174.100 174.100 175.795 -1.695 RESID 405 (A): CA 50.500 50.500 51.916 -1.416 RESID 405 (A): CB 20.800 20.800 17.293 3.507 RESID 405 (A): H 8.360 8.360 8.258 0.102 RESID 406 (N): N 115.500 115.500 118.657 -3.157 RESID 406 (N): HA 5.190 5.190 5.541 -0.351 RESID 406 (N): C 172.900 172.900 174.474 -1.574 RESID 406 (N): CA 52.600 52.600 52.115 0.485 RESID 406 (N): CB 40.900 40.900 38.753 2.147 RESID 406 (N): H 7.690 7.690 8.037 -0.347 RESID 407 (L): N 123.400 123.400 121.900 1.500 RESID 407 (L): HA 4.960 4.960 4.295 0.665 RESID 407 (L): C 174.900 174.900 177.183 -2.283 RESID 407 (L): CA 53.100 53.100 56.428 -3.328 RESID 407 (L): CB 45.400 45.400 42.655 2.745 RESID 407 (L): H 9.290 9.290 7.747 1.543 RESID 408 (F): N 118.700 118.700 116.617 2.083 RESID 408 (F): HA 5.300 5.300 4.965 0.335 RESID 408 (F): C 174.200 174.200 174.351 -0.151 RESID 408 (F): CA 56.300 56.300 57.093 -0.793 RESID 408 (F): CB 42.700 42.700 39.946 2.754 RESID 408 (F): H 9.150 9.150 8.246 0.904 RESID 409 (I): N 120.800 120.800 122.243 -1.443 RESID 409 (I): HA 4.970 4.970 4.135 0.835 RESID 409 (I): C 173.900 173.900 174.970 -1.070 RESID 409 (I): CA 59.000 59.000 61.972 -2.972 RESID 409 (I): CB 40.400 40.400 37.255 3.145 RESID 409 (I): H 8.380 8.380 8.015 0.365 RESID 410 (Y): N 123.200 123.200 124.256 -1.056 RESID 410 (Y): HA 4.940 4.940 4.813 0.127 RESID 410 (Y): C 174.300 174.300 175.052 -0.752 RESID 410 (Y): CA 56.200 56.200 57.189 -0.989 RESID 410 (Y): CB 40.800 40.800 38.739 2.061 RESID 410 (Y): H 9.440 9.440 8.615 0.825 RESID 411 (H): N 112.100 112.100 121.973 -9.873 RESID 411 (H): HA 4.450 4.450 4.388 0.062 RESID 411 (H): C 173.300 173.300 174.601 -1.301 RESID 411 (H): CA 55.900 55.900 55.620 0.280 RESID 411 (H): CB 26.200 26.200 27.078 -0.878 RESID 411 (H): H 8.580 8.580 8.191 0.389 RESID 412 (L): N 115.100 115.100 123.873 -8.773 RESID 412 (L): HA 3.960 3.960 4.191 -0.231 RESID 412 (L): C 175.100 175.100 175.676 -0.576 RESID 412 (L): CA 52.400 52.400 54.314 -1.914 RESID 412 (L): CB 42.000 42.000 42.511 -0.511 RESID 412 (L): H 7.560 7.560 7.593 -0.033 RESID 413 (P): HA 4.270 4.270 4.386 -0.116 RESID 413 (P): C 177.600 177.600 177.361 0.239 RESID 413 (P): CA 62.300 62.300 63.287 -0.987 RESID 413 (P): CB 32.200 32.200 32.279 -0.079 RESID 414 (Q): N 125.500 125.500 118.250 7.250 RESID 414 (Q): HA 4.080 4.080 4.298 -0.218 RESID 414 (Q): C 175.400 175.400 176.022 -0.622 RESID 414 (Q): CA 57.000 57.000 57.578 -0.578 RESID 414 (Q): CB 28.500 28.500 28.726 -0.226 RESID 414 (Q): H 9.170 9.170 8.683 0.487 RESID 415 (E): N 115.300 115.300 118.920 -3.620 RESID 415 (E): HA 4.260 4.260 4.638 -0.378 RESID 415 (E): C 176.700 176.700 174.910 1.790 RESID 415 (E): CA 58.700 58.700 55.906 2.794 RESID 415 (E): CB 28.300 28.300 30.742 -2.442 RESID 415 (E): H 9.390 9.390 8.624 0.766 RESID 416 (F): N 121.700 121.700 117.827 3.873 RESID 416 (F): HA 4.610 4.610 5.164 -0.554 RESID 416 (F): C 176.400 176.400 175.374 1.026 RESID 416 (F): CA 57.400 57.400 56.901 0.499 RESID 416 (F): CB 38.700 38.700 43.068 -4.368 RESID 416 (F): H 7.610 7.610 7.727 -0.117 RESID 417 (G): N 113.000 113.000 107.733 5.267 RESID 417 (G): C 174.300 174.300 173.392 0.908 RESID 417 (G): CA 42.900 42.900 46.346 -3.446 RESID 417 (G): H 9.740 9.740 9.409 0.331 RESID 418 (D): N 121.500 121.500 118.308 3.192 RESID 418 (D): HA 3.940 3.940 4.628 -0.688 RESID 418 (D): C 177.900 177.900 176.318 1.582 RESID 418 (D): CA 57.600 57.600 54.348 3.252 RESID 418 (D): CB 39.700 39.700 41.763 -2.063 RESID 418 (D): H 8.680 8.680 8.298 0.382 RESID 419 (Q): N 116.400 116.400 120.707 -4.307 RESID 419 (Q): HA 3.910 3.910 4.282 -0.372 RESID 419 (Q): C 177.600 177.600 175.739 1.861 RESID 419 (Q): CA 58.000 58.000 57.920 0.080 RESID 419 (Q): CB 27.400 27.400 28.868 -1.468 RESID 419 (Q): H 8.780 8.780 8.389 0.391 RESID 420 (D): N 117.500 117.500 115.323 2.177 RESID 420 (D): HA 4.010 4.010 4.641 -0.631 RESID 420 (D): C 178.000 178.000 177.501 0.499 RESID 420 (D): CA 56.700 56.700 54.612 2.088 RESID 420 (D): CB 39.800 39.800 40.234 -0.435 RESID 420 (D): H 7.210 7.210 8.252 -1.042 RESID 421 (I): N 117.000 117.000 121.115 -4.115 RESID 421 (I): HA 4.080 4.080 4.184 -0.104 RESID 421 (I): C 176.500 176.500 176.552 -0.052 RESID 421 (I): CA 64.000 64.000 63.395 0.605 RESID 421 (I): CB 37.300 37.300 38.217 -0.917 RESID 421 (I): H 7.610 7.610 7.784 -0.174 RESID 422 (L): N 123.200 123.200 119.913 3.287 RESID 422 (L): HA 3.760 3.760 4.233 -0.473 RESID 422 (L): C 177.800 177.800 177.044 0.756 RESID 422 (L): CA 58.600 58.600 56.086 2.514 RESID 422 (L): CB 41.200 41.200 41.700 -0.500 RESID 422 (L): H 7.870 7.870 8.049 -0.179 RESID 423 (Q): N 115.600 115.600 118.249 -2.649 RESID 423 (Q): HA 3.880 3.880 4.441 -0.561 RESID 423 (Q): C 177.800 177.800 175.883 1.917 RESID 423 (Q): CA 58.600 58.600 56.010 2.590 RESID 423 (Q): CB 27.900 27.900 30.278 -2.378 RESID 423 (Q): H 7.860 7.860 7.996 -0.136 RESID 424 (M): N 115.500 115.500 118.229 -2.729 RESID 424 (M): HA 3.910 3.910 4.554 -0.644 RESID 424 (M): C 175.500 175.500 175.177 0.323 RESID 424 (M): CA 57.800 57.800 55.924 1.876 RESID 424 (M): CB 34.300 34.300 34.360 -0.060 RESID 424 (M): H 7.560 7.560 8.059 -0.499 RESID 425 (F): N 112.300 112.300 117.052 -4.752 RESID 425 (F): HA 4.700 4.700 4.792 -0.092 RESID 425 (F): C 177.300 177.300 177.095 0.205 RESID 425 (F): CA 59.900 59.900 59.178 0.723 RESID 425 (F): CB 38.500 38.500 40.864 -2.364 RESID 425 (F): H 7.680 7.680 7.618 0.062 RESID 426 (M): N 127.400 127.400 117.381 10.019 RESID 426 (M): HA 4.630 4.630 4.044 0.586 RESID 426 (M): C 173.800 173.800 174.291 -0.491 RESID 426 (M): CA 59.100 59.100 59.121 -0.021 RESID 426 (M): CB 31.800 31.800 29.215 2.585 RESID 426 (M): H 8.540 8.540 8.873 -0.333 RESID 427 (P): HA 4.010 4.010 4.220 -0.210 RESID 427 (P): C 176.800 176.800 178.172 -1.372 RESID 427 (P): CA 65.200 65.200 64.689 0.511 RESID 427 (P): CB 30.600 30.600 31.250 -0.650 RESID 428 (F): N 110.000 110.000 118.583 -8.583 RESID 428 (F): HA 4.270 4.270 4.277 -0.007 RESID 428 (F): C 174.600 174.600 175.710 -1.110 RESID 428 (F): CA 57.700 57.700 60.067 -2.367 RESID 428 (F): CB 38.000 38.000 39.177 -1.177 RESID 428 (F): H 6.560 6.560 7.530 -0.970 RESID 429 (G): N 105.500 105.500 101.559 3.941 RESID 429 (G): C 170.100 170.100 172.514 -2.414 RESID 429 (G): CA 44.400 44.400 44.261 0.139 RESID 429 (G): H 7.650 7.650 6.986 0.664 RESID 430 (N): N 117.400 117.400 116.933 0.467 RESID 430 (N): HA 4.630 4.630 4.305 0.325 RESID 430 (N): C 173.200 173.200 172.747 0.453 RESID 430 (N): CA 52.600 52.600 54.805 -2.205 RESID 430 (N): CB 37.200 37.200 39.053 -1.853 RESID 430 (N): H 9.020 9.020 8.116 0.904 RESID 431 (V): N 128.000 128.000 114.562 13.438 RESID 431 (V): HA 3.750 3.750 4.525 -0.775 RESID 431 (V): C 176.400 176.400 174.531 1.869 RESID 431 (V): CA 61.800 61.800 60.422 1.378 RESID 431 (V): CB 31.900 31.900 35.119 -3.219 RESID 431 (V): H 8.480 8.480 8.283 0.197 RESID 432 (I): N 128.000 128.000 115.880 12.120 RESID 432 (I): HA 3.920 3.920 4.572 -0.652 RESID 432 (I): C 176.100 176.100 175.014 1.086 RESID 432 (I): CA 62.500 62.500 60.738 1.762 RESID 432 (I): CB 37.400 37.400 39.658 -2.259 RESID 432 (I): H 8.840 8.840 7.879 0.961 RESID 433 (S): N 113.600 113.600 114.973 -1.373 RESID 433 (S): HA 4.440 4.440 4.481 -0.041 RESID 433 (S): C 171.000 171.000 172.469 -1.469 RESID 433 (S): CA 57.300 57.300 58.019 -0.719 RESID 433 (S): CB 65.200 65.200 65.514 -0.314 RESID 433 (S): H 7.280 7.280 7.573 -0.293 RESID 434 (A): N 125.700 125.700 127.551 -1.851 RESID 434 (A): HA 4.910 4.910 4.707 0.203 RESID 434 (A): C 174.600 174.600 175.798 -1.198 RESID 434 (A): CA 51.000 51.000 51.130 -0.131 RESID 434 (A): CB 21.200 21.200 20.006 1.194 RESID 434 (A): H 8.270 8.270 8.441 -0.171 RESID 435 (K): N 120.900 120.900 119.457 1.443 RESID 435 (K): HA 4.470 4.470 3.998 0.472 RESID 435 (K): C 173.800 173.800 175.699 -1.899 RESID 435 (K): CA 53.700 53.700 56.737 -3.037 RESID 435 (K): CB 36.400 36.400 33.084 3.316 RESID 435 (K): H 8.490 8.490 6.836 1.654 RESID 436 (V): N 122.200 122.200 120.358 1.842 RESID 436 (V): HA 3.920 3.920 4.247 -0.327 RESID 436 (V): C 175.100 175.100 174.938 0.162 RESID 436 (V): CA 63.600 63.600 61.315 2.285 RESID 436 (V): CB 33.500 33.500 32.293 1.207 RESID 436 (V): H 8.390 8.390 8.459 -0.069 RESID 437 (F): N 125.900 125.900 117.258 8.642 RESID 437 (F): HA 4.400 4.400 4.072 0.328 RESID 437 (F): C 173.600 173.600 175.787 -2.187 RESID 437 (F): CA 57.700 57.700 59.043 -1.343 RESID 437 (F): CB 39.000 39.000 39.177 -0.177 RESID 437 (F): H 8.250 8.250 7.443 0.807 RESID 438 (I): N 121.900 121.900 120.324 1.576 RESID 438 (I): HA 4.460 4.460 3.977 0.483 RESID 438 (I): C 175.700 175.700 174.774 0.926 RESID 438 (I): CA 58.300 58.300 62.425 -4.125 RESID 438 (I): CB 39.700 39.700 38.551 1.149 RESID 438 (I): H 8.520 8.520 8.665 -0.145 RESID 439 (D): N 126.500 126.500 123.318 3.182 RESID 439 (D): HA 4.580 4.580 4.588 -0.008 RESID 439 (D): C 176.300 176.300 176.168 0.132 RESID 439 (D): CA 53.600 53.600 54.096 -0.496 RESID 439 (D): CB 42.300 42.300 41.039 1.261 RESID 439 (D): H 8.730 8.730 8.742 -0.012 RESID 440 (K): N 127.300 127.300 116.020 11.280 RESID 440 (K): HA 4.070 4.070 3.965 0.105 RESID 440 (K): C 176.900 176.900 175.943 0.957 RESID 440 (K): CA 57.800 57.800 58.186 -0.386 RESID 440 (K): CB 32.100 32.100 30.460 1.640 RESID 440 (K): H 8.930 8.930 8.338 0.592 RESID 441 (Q): N 117.400 117.400 115.130 2.270 RESID 441 (Q): HA 4.230 4.230 4.438 -0.208 RESID 441 (Q): C 177.200 177.200 175.988 1.212 RESID 441 (Q): CA 57.600 57.600 56.278 1.322 RESID 441 (Q): CB 28.800 28.800 31.025 -2.225 RESID 441 (Q): H 8.650 8.650 8.041 0.609 RESID 442 (T): N 107.300 107.300 113.385 -6.085 RESID 442 (T): HA 4.290 4.290 4.428 -0.138 RESID 442 (T): C 175.100 175.100 174.216 0.884 RESID 442 (T): CA 61.200 61.200 62.265 -1.065 RESID 442 (T): CB 70.300 70.300 70.152 0.148 RESID 442 (T): H 7.830 7.830 8.377 -0.547 RESID 443 (N): N 117.300 117.300 119.112 -1.812 RESID 443 (N): HA 4.300 4.300 4.362 -0.062 RESID 443 (N): C 173.400 173.400 175.091 -1.691 RESID 443 (N): CA 54.300 54.300 53.917 0.383 RESID 443 (N): CB 37.600 37.600 36.855 0.745 RESID 443 (N): H 8.470 8.470 8.132 0.338 RESID 444 (L): N 118.000 118.000 118.021 -0.021 RESID 444 (L): HA 4.560 4.560 4.042 0.518 RESID 444 (L): C 176.700 176.700 176.353 0.347 RESID 444 (L): CA 53.300 53.300 57.374 -4.074 RESID 444 (L): CB 43.500 43.500 42.500 1.000 RESID 444 (L): H 7.660 7.660 7.796 -0.136 RESID 445 (S): N 115.500 115.500 109.288 6.212 RESID 445 (S): HA 4.460 4.460 4.435 0.025 RESID 445 (S): C 176.500 176.500 172.574 3.926 RESID 445 (S): CA 57.900 57.900 57.308 0.592 RESID 445 (S): CB 63.500 63.500 64.106 -0.606 RESID 445 (S): H 8.840 8.840 7.884 0.956 RESID 446 (K): N 125.200 125.200 122.877 2.323 RESID 446 (K): HA 4.500 4.500 3.663 0.837 RESID 446 (K): C 176.100 176.100 174.324 1.776 RESID 446 (K): CA 56.300 56.300 57.483 -1.183 RESID 446 (K): CB 32.200 32.200 31.722 0.478 RESID 446 (K): H 9.230 9.230 8.505 0.725 RESID 447 (C): N 113.000 113.000 114.141 -1.141 RESID 447 (C): C 172.500 172.500 172.671 -0.171 RESID 447 (C): CA 60.400 60.400 58.042 2.358 RESID 447 (C): CB 24.900 24.900 28.315 -3.415 RESID 447 (C): H 10.020 10.020 7.897 2.123 RESID 448 (F): N 115.200 115.200 116.449 -1.249 RESID 448 (F): HA 5.340 5.340 4.652 0.688 RESID 448 (F): C 172.400 172.400 173.832 -1.432 RESID 448 (F): CA 54.700 54.700 55.760 -1.060 RESID 448 (F): CB 42.000 42.000 40.068 1.932 RESID 448 (F): H 7.810 7.810 6.879 0.931 RESID 449 (G): N 107.700 107.700 106.907 0.793 RESID 449 (G): C 170.100 170.100 172.015 -1.915 RESID 449 (G): CA 45.200 45.200 43.834 1.366 RESID 449 (G): H 9.310 9.310 8.700 0.610 RESID 450 (F): N 119.900 119.900 114.215 5.685 RESID 450 (F): HA 5.430 5.430 5.049 0.381 RESID 450 (F): C 172.800 172.800 172.941 -0.141 RESID 450 (F): CA 55.000 55.000 56.829 -1.829 RESID 450 (F): CB 43.600 43.600 41.123 2.477 RESID 450 (F): H 8.760 8.760 7.993 0.767 RESID 451 (V): N 123.800 123.800 117.471 6.329 RESID 451 (V): HA 4.290 4.290 4.435 -0.145 RESID 451 (V): C 172.400 172.400 175.203 -2.803 RESID 451 (V): CA 59.800 59.800 61.590 -1.790 RESID 451 (V): CB 36.100 36.100 35.877 0.223 RESID 451 (V): H 7.930 7.930 8.415 -0.485 RESID 452 (S): N 119.600 119.600 121.455 -1.855 RESID 452 (S): HA 5.120 5.120 5.122 -0.002 RESID 452 (S): C 173.200 173.200 174.384 -1.184 RESID 452 (S): CA 55.700 55.700 56.369 -0.669 RESID 452 (S): CB 66.100 66.100 62.229 3.871 RESID 452 (S): H 8.540 8.540 8.714 -0.174 RESID 453 (Y): N 121.400 121.400 125.418 -4.018 RESID 453 (Y): HA 5.380 5.380 4.770 0.610 RESID 453 (Y): C 173.600 173.600 177.318 -3.718 RESID 453 (Y): CA 56.500 56.500 58.467 -1.967 RESID 453 (Y): CB 42.200 42.200 38.872 3.328 RESID 453 (Y): H 8.380 8.380 7.866 0.514 RESID 454 (D): N 113.300 113.300 120.835 -7.535 RESID 454 (D): HA 4.490 4.490 4.633 -0.143 RESID 454 (D): C 176.100 176.100 175.413 0.687 RESID 454 (D): CA 52.800 52.800 55.457 -2.657 RESID 454 (D): CB 40.400 40.400 41.722 -1.323 RESID 454 (D): H 7.860 7.860 8.817 -0.957 RESID 455 (N): N 113.800 113.800 114.125 -0.325 RESID 455 (N): HA 5.050 5.050 5.133 -0.083 RESID 455 (N): C 173.100 173.100 174.073 -0.973 RESID 455 (N): CA 50.700 50.700 51.469 -0.769 RESID 455 (N): CB 41.100 41.100 40.574 0.526 RESID 455 (N): H 7.200 7.200 7.912 -0.712 RESID 456 (P): HA 4.170 4.170 4.612 -0.442 RESID 456 (P): C 177.300 177.300 177.693 -0.393 RESID 456 (P): CA 64.200 64.200 65.112 -0.912 RESID 456 (P): CB 32.300 32.300 31.944 0.356 RESID 457 (V): N 120.900 120.900 111.265 9.635 RESID 457 (V): HA 3.620 3.620 4.398 -0.778 RESID 457 (V): C 179.000 179.000 176.189 2.811 RESID 457 (V): CA 65.900 65.900 63.667 2.233 RESID 457 (V): CB 30.800 30.800 31.300 -0.500 RESID 457 (V): H 8.120 8.120 7.995 0.125 RESID 458 (S): N 117.800 117.800 117.024 0.776 RESID 458 (S): HA 3.940 3.940 4.670 -0.730 RESID 458 (S): C 173.600 173.600 175.903 -2.303 RESID 458 (S): CA 61.100 61.100 60.454 0.646 RESID 458 (S): CB 62.400 62.400 64.859 -2.458 RESID 458 (S): H 7.830 7.830 7.793 0.037 RESID 459 (A): N 120.000 120.000 125.288 -5.288 RESID 459 (A): HA 3.750 3.750 4.354 -0.604 RESID 459 (A): C 178.100 178.100 178.433 -0.333 RESID 459 (A): CA 54.500 54.500 55.068 -0.568 RESID 459 (A): CB 17.900 17.900 18.362 -0.462 RESID 459 (A): H 6.370 6.370 7.840 -1.470 RESID 460 (Q): N 116.100 116.100 117.393 -1.293 RESID 460 (Q): HA 3.830 3.830 4.182 -0.352 RESID 460 (Q): C 178.000 178.000 176.341 1.659 RESID 460 (Q): CA 58.500 58.500 57.269 1.232 RESID 460 (Q): CB 27.400 27.400 27.809 -0.409 RESID 460 (Q): H 7.710 7.710 8.624 -0.914 RESID 461 (A): N 122.800 122.800 118.987 3.813 RESID 461 (A): HA 3.960 3.960 4.473 -0.513 RESID 461 (A): C 179.500 179.500 176.972 2.528 RESID 461 (A): CA 54.500 54.500 52.114 2.386 RESID 461 (A): CB 17.500 17.500 19.326 -1.826 RESID 461 (A): H 7.880 7.880 7.646 0.234 RESID 462 (A): N 121.400 121.400 120.173 1.227 RESID 462 (A): HA 2.400 2.400 4.003 -1.603 RESID 462 (A): C 179.400 179.400 177.997 1.403 RESID 462 (A): CA 54.100 54.100 52.840 1.260 RESID 462 (A): CB 18.700 18.700 21.091 -2.391 RESID 462 (A): H 7.860 7.860 7.771 0.089 RESID 463 (I): N 118.600 118.600 118.843 -0.243 RESID 463 (I): HA 3.240 3.240 3.915 -0.675 RESID 463 (I): C 177.500 177.500 176.100 1.400 RESID 463 (I): CA 66.000 66.000 62.644 3.357 RESID 463 (I): CB 38.300 38.300 38.152 0.148 RESID 463 (I): H 8.090 8.090 8.318 -0.228 RESID 464 (Q): N 117.000 117.000 115.900 1.100 RESID 464 (Q): HA 3.870 3.870 4.402 -0.532 RESID 464 (Q): C 177.700 177.700 175.060 2.640 RESID 464 (Q): CA 58.200 58.200 55.563 2.637 RESID 464 (Q): CB 27.900 27.900 28.948 -1.048 RESID 464 (Q): H 7.780 7.780 8.246 -0.466 RESID 465 (A): N 117.200 117.200 120.534 -3.334 RESID 465 (A): HA 4.230 4.230 4.388 -0.158 RESID 465 (A): C 179.200 179.200 176.542 2.658 RESID 465 (A): CA 53.800 53.800 52.746 1.054 RESID 465 (A): CB 21.100 21.100 20.267 0.833 RESID 465 (A): H 7.540 7.540 7.420 0.120 RESID 466 (M): N 110.800 110.800 117.208 -6.408 RESID 466 (M): HA 4.820 4.820 4.483 0.337 RESID 466 (M): C 177.600 177.600 174.982 2.618 RESID 466 (M): CA 53.300 53.300 55.063 -1.763 RESID 466 (M): CB 31.600 31.600 35.523 -3.922 RESID 466 (M): H 8.230 8.230 7.718 0.512 RESID 467 (N): N 119.100 119.100 118.903 0.197 RESID 467 (N): HA 4.490 4.490 4.530 -0.040 RESID 467 (N): C 176.300 176.300 176.822 -0.522 RESID 467 (N): CA 56.200 56.200 54.594 1.606 RESID 467 (N): CB 38.200 38.200 38.502 -0.302 RESID 467 (N): H 8.560 8.560 7.734 0.826 RESID 468 (G): N 117.900 117.900 113.654 4.246 RESID 468 (G): C 172.800 172.800 174.259 -1.459 RESID 468 (G): CA 45.300 45.300 45.846 -0.546 RESID 468 (G): H 8.930 8.930 9.054 -0.124 RESID 469 (F): N 123.300 123.300 119.984 3.316 RESID 469 (F): HA 4.190 4.190 4.532 -0.342 RESID 469 (F): C 174.400 174.400 174.623 -0.223 RESID 469 (F): CA 58.700 58.700 58.330 0.370 RESID 469 (F): CB 40.600 40.600 39.931 0.669 RESID 469 (F): H 7.950 7.950 7.639 0.311 RESID 470 (Q): N 129.200 129.200 118.750 10.450 RESID 470 (Q): HA 4.590 4.590 4.087 0.503 RESID 470 (Q): C 174.100 174.100 174.130 -0.030 RESID 470 (Q): CA 55.500 55.500 56.833 -1.333 RESID 470 (Q): CB 28.800 28.800 28.288 0.512 RESID 470 (Q): H 8.330 8.330 8.241 0.089 RESID 471 (I): N 126.300 126.300 124.250 2.050 RESID 471 (I): HA 4.170 4.170 4.351 -0.181 RESID 471 (I): C 175.400 175.400 175.048 0.352 RESID 471 (I): CA 59.600 59.600 60.432 -0.832 RESID 471 (I): CB 39.100 39.100 40.150 -1.050 RESID 471 (I): H 8.440 8.440 7.995 0.445 RESID 472 (G): N 117.500 117.500 115.713 1.787 RESID 472 (G): C 174.700 174.700 174.432 0.268 RESID 472 (G): CA 46.500 46.500 45.415 1.085 RESID 472 (G): H 8.980 8.980 8.638 0.342 RESID 473 (M): N 124.100 124.100 120.150 3.950 RESID 473 (M): HA 4.380 4.380 4.492 -0.112 RESID 473 (M): C 175.700 175.700 175.581 0.119 RESID 473 (M): CA 55.000 55.000 56.170 -1.170 RESID 473 (M): CB 32.900 32.900 32.202 0.698 RESID 473 (M): H 9.070 9.070 8.308 0.762 RESID 474 (K): N 118.700 118.700 118.381 0.319 RESID 474 (K): HA 4.480 4.480 4.565 -0.085 RESID 474 (K): C 174.300 174.300 175.187 -0.887 RESID 474 (K): CA 54.600 54.600 54.617 -0.017 RESID 474 (K): CB 35.100 35.100 35.294 -0.194 RESID 474 (K): H 7.770 7.770 7.253 0.517 RESID 475 (R): N 119.600 119.600 119.387 0.213 RESID 475 (R): HA 4.800 4.800 4.229 0.571 RESID 475 (R): C 175.700 175.700 174.218 1.482 RESID 475 (R): CA 54.000 54.000 55.864 -1.864 RESID 475 (R): CB 31.300 31.300 30.392 0.908 RESID 475 (R): H 8.350 8.350 8.482 -0.132 RESID 476 (L): N 123.500 123.500 121.184 2.316 RESID 476 (L): HA 4.430 4.430 4.517 -0.087 RESID 476 (L): C 177.600 177.600 174.834 2.766 RESID 476 (L): CA 55.500 55.500 53.545 1.955 RESID 476 (L): CB 42.800 42.800 44.758 -1.958 RESID 476 (L): H 9.130 9.130 8.236 0.894 RESID 477 (K): N 123.200 123.200 126.037 -2.837 RESID 477 (K): HA 5.160 5.160 4.859 0.301 RESID 477 (K): C 174.100 174.100 173.958 0.142 RESID 477 (K): CA 54.500 54.500 55.499 -0.999 RESID 477 (K): CB 34.900 34.900 35.689 -0.789 RESID 477 (K): H 8.090 8.090 8.138 -0.048 RESID 478 (V): N 127.100 127.100 123.038 4.062 RESID 478 (V): HA 4.900 4.900 4.380 0.520 RESID 478 (V): C 173.700 173.700 173.881 -0.181 RESID 478 (V): CA 61.000 61.000 61.755 -0.755 RESID 478 (V): CB 33.700 33.700 34.222 -0.522 RESID 478 (V): H 8.820 8.820 8.572 0.248 RESID 479 (Q): N 123.600 123.600 124.395 -0.795 RESID 479 (Q): HA 4.810 4.810 4.503 0.307 RESID 479 (Q): C 173.600 173.600 174.879 -1.279 RESID 479 (Q): CA 53.200 53.200 55.514 -2.314 RESID 479 (Q): CB 33.500 33.500 29.357 4.143 RESID 479 (Q): H 9.130 9.130 8.723 0.407 RESID 480 (L): N 123.200 123.200 116.844 6.356 RESID 480 (L): HA 4.440 4.440 4.049 0.391 RESID 480 (L): C 177.100 177.100 178.193 -1.093 RESID 480 (L): CA 54.600 54.600 56.599 -1.999 RESID 480 (L): CB 42.400 42.400 41.822 0.578 RESID 480 (L): H 8.840 8.840 8.007 0.833 RESID 481 (K): N 124.500 124.500 120.271 4.229 RESID 481 (K): HA 4.310 4.310 3.439 0.871 RESID 481 (K): C 175.200 175.200 176.614 -1.414 RESID 481 (K): CA 56.700 56.700 57.083 -0.383 RESID 481 (K): CB 33.100 33.100 32.401 0.698 RESID 481 (K): H 8.400 8.400 8.541 -0.141 RESID 482 (R): N 126.600 126.600 116.188 10.412 RESID 482 (R): HA 4.350 4.350 3.899 0.451 RESID 482 (R): C 175.800 175.800 174.383 1.417 RESID 482 (R): CA 55.600 55.600 57.330 -1.730 RESID 482 (R): CB 31.100 31.100 28.033 3.067 RESID 482 (R): H 8.770 8.770 8.460 0.310 RESID 483 (S): N 118.100 118.100 111.692 6.408 RESID 483 (S): HA 4.400 4.400 4.613 -0.213 RESID 483 (S): C 174.200 174.200 173.067 1.133 RESID 483 (S): CA 58.000 58.000 57.048 0.952 RESID 483 (S): CB 63.500 63.500 65.947 -2.447 RESID 483 (S): H 8.610 8.610 7.471 1.139 RESID 484 (K): N 123.000 123.000 119.977 3.023 RESID 484 (K): HA 4.210 4.210 4.453 -0.243 RESID 484 (K): C 175.900 175.900 175.383 0.517 RESID 484 (K): CA 56.300 56.300 56.868 -0.568 RESID 484 (K): CB 32.500 32.500 32.779 -0.279 RESID 484 (K): H 8.560 8.560 8.592 -0.032 RESID 485 (N): N 119.600 119.600 118.796 0.804 RESID 485 (N): HA 4.600 4.600 4.698 -0.098 RESID 485 (N): C 174.400 174.400 174.656 -0.256 RESID 485 (N): CA 52.900 52.900 52.730 0.170 RESID 485 (N): CB 38.400 38.400 39.233 -0.833 RESID 485 (N): H 8.560 8.560 8.019 0.541 RESID 486 (D): N 121.100 121.100 119.726 1.374 RESID 486 (D): HA 4.520 4.520 4.861 -0.341 RESID 486 (D): C 175.700 175.700 174.988 0.712 RESID 486 (D): CA 54.000 54.000 53.888 0.112 RESID 486 (D): CB 40.800 40.800 42.529 -1.729 RESID 486 (D): H 8.250 8.250 8.699 -0.449 RESID 487 (S): N 115.400 115.400 116.432 -1.032 RESID 487 (S): HA 4.310 4.310 4.611 -0.301 RESID 487 (S): C 172.800 172.800 172.038 0.762 RESID 487 (S): CA 57.700 57.700 57.995 -0.295 RESID 487 (S): CB 63.600 63.600 65.471 -1.871 RESID 487 (S): H 8.090 8.090 8.380 -0.290 RESID 488 (K): N 122.300 122.300 120.428 1.872 RESID 488 (K): HA 4.050 4.050 4.688 -0.638 RESID 488 (K): C 174.500 174.500 174.214 0.286 RESID 488 (K): CA 54.000 54.000 53.726 0.274 RESID 488 (K): CB 32.400 32.400 33.852 -1.452 RESID 488 (K): H 8.090 8.090 8.412 -0.322 RESID 489 (P): HA 4.280 4.280 4.527 -0.247 RESID 489 (P): C 175.000 175.000 175.885 -0.885 RESID 489 (P): CA 63.200 63.200 63.147 0.053 RESID 489 (P): CB 31.100 31.100 32.049 -0.949 N HA C CA CB H RESID 396 (H): 2.906 -0.229 -1.388 -1.130 1.083 -0.213 RESID 397 (M): 1.375 -0.036 -0.413 -2.260 -0.468 -0.346 RESID 398 (Q): 3.742 -0.223 0.624 -0.602 -0.790 0.419 RESID 399 (K): 1.250 -0.369 -0.860 0.327 -2.155 -0.139 RESID 400 (E): 5.972 0.244 0.428 -2.139 2.985 -0.547 RESID 401 (G): 2.290 ----- -0.775 -0.784 ----- 1.090 RESID 402 (P): ----- -0.070 -2.504 -2.431 -0.448 ----- RESID 403 (E): 1.989 -0.458 1.617 1.180 -1.281 0.097 RESID 404 (G): 6.098 ----- -0.291 -0.525 ----- 0.176 RESID 405 (A): -4.570 0.195 -1.695 -1.416 3.507 0.102 RESID 406 (N): -3.157 -0.351 -1.574 0.485 2.147 -0.347 RESID 407 (L): 1.500 0.665 -2.283 -3.328 2.745 1.543 RESID 408 (F): 2.083 0.335 -0.151 -0.793 2.754 0.904 RESID 409 (I): -1.443 0.835 -1.070 -2.972 3.145 0.365 RESID 410 (Y): -1.056 0.127 -0.752 -0.989 2.061 0.825 RESID 411 (H): -9.873 0.062 -1.301 0.280 -0.878 0.389 RESID 412 (L): -8.773 -0.231 -0.576 -1.914 -0.511 -0.033 RESID 413 (P): ----- -0.116 0.239 -0.987 -0.079 ----- RESID 414 (Q): 7.250 -0.218 -0.622 -0.578 -0.226 0.487 RESID 415 (E): -3.620 -0.378 1.790 2.794 -2.442 0.766 RESID 416 (F): 3.873 -0.554 1.026 0.499 -4.368 -0.117 RESID 417 (G): 5.267 ----- 0.908 -3.446 ----- 0.331 RESID 418 (D): 3.192 -0.688 1.582 3.252 -2.063 0.382 RESID 419 (Q): -4.307 -0.372 1.861 0.080 -1.468 0.391 RESID 420 (D): 2.177 -0.631 0.499 2.088 -0.435 -1.042 RESID 421 (I): -4.115 -0.104 -0.052 0.605 -0.917 -0.174 RESID 422 (L): 3.287 -0.473 0.756 2.514 -0.500 -0.179 RESID 423 (Q): -2.649 -0.561 1.917 2.590 -2.378 -0.136 RESID 424 (M): -2.729 -0.644 0.323 1.876 -0.060 -0.499 RESID 425 (F): -4.752 -0.092 0.205 0.723 -2.364 0.062 RESID 426 (M): 10.019 0.586 -0.491 -0.021 2.585 -0.333 RESID 427 (P): ----- -0.210 -1.372 0.511 -0.650 ----- RESID 428 (F): -8.583 -0.007 -1.110 -2.367 -1.177 -0.970 RESID 429 (G): 3.941 ----- -2.414 0.139 ----- 0.664 RESID 430 (N): 0.467 0.325 0.453 -2.205 -1.853 0.904 RESID 431 (V): 13.438 -0.775 1.869 1.378 -3.219 0.197 RESID 432 (I): 12.120 -0.652 1.086 1.762 -2.259 0.961 RESID 433 (S): -1.373 -0.041 -1.469 -0.719 -0.314 -0.293 RESID 434 (A): -1.851 0.203 -1.198 -0.131 1.194 -0.171 RESID 435 (K): 1.443 0.472 -1.899 -3.037 3.316 1.654 RESID 436 (V): 1.842 -0.327 0.162 2.285 1.207 -0.069 RESID 437 (F): 8.642 0.328 -2.187 -1.343 -0.177 0.807 RESID 438 (I): 1.576 0.483 0.926 -4.125 1.149 -0.145 RESID 439 (D): 3.182 -0.008 0.132 -0.496 1.261 -0.012 RESID 440 (K): 11.280 0.105 0.957 -0.386 1.640 0.592 RESID 441 (Q): 2.270 -0.208 1.212 1.322 -2.225 0.609 RESID 442 (T): -6.085 -0.138 0.884 -1.065 0.148 -0.547 RESID 443 (N): -1.812 -0.062 -1.691 0.383 0.745 0.338 RESID 444 (L): -0.021 0.518 0.347 -4.074 1.000 -0.136 RESID 445 (S): 6.212 0.025 3.926 0.592 -0.606 0.956 RESID 446 (K): 2.323 0.837 1.776 -1.183 0.478 0.725 RESID 447 (C): -1.141 ----- -0.171 2.358 -3.415 2.123 RESID 448 (F): -1.249 0.688 -1.432 -1.060 1.932 0.931 RESID 449 (G): 0.793 ----- -1.915 1.366 ----- 0.610 RESID 450 (F): 5.685 0.381 -0.141 -1.829 2.477 0.767 RESID 451 (V): 6.329 -0.145 -2.803 -1.790 0.223 -0.485 RESID 452 (S): -1.855 -0.002 -1.184 -0.669 3.871 -0.174 RESID 453 (Y): -4.018 0.610 -3.718 -1.967 3.328 0.514 RESID 454 (D): -7.535 -0.143 0.687 -2.657 -1.323 -0.957 RESID 455 (N): -0.325 -0.083 -0.973 -0.769 0.526 -0.712 RESID 456 (P): ----- -0.442 -0.393 -0.912 0.356 ----- RESID 457 (V): 9.635 -0.778 2.811 2.233 -0.500 0.125 RESID 458 (S): 0.776 -0.730 -2.303 0.646 -2.458 0.037 RESID 459 (A): -5.288 -0.604 -0.333 -0.568 -0.462 -1.470 RESID 460 (Q): -1.293 -0.352 1.659 1.232 -0.409 -0.914 RESID 461 (A): 3.813 -0.513 2.528 2.386 -1.826 0.234 RESID 462 (A): 1.227 -1.603 1.403 1.260 -2.391 0.089 RESID 463 (I): -0.243 -0.675 1.400 3.357 0.148 -0.228 RESID 464 (Q): 1.100 -0.532 2.640 2.637 -1.048 -0.466 RESID 465 (A): -3.334 -0.158 2.658 1.054 0.833 0.120 RESID 466 (M): -6.408 0.337 2.618 -1.763 -3.922 0.512 RESID 467 (N): 0.197 -0.040 -0.522 1.606 -0.302 0.826 RESID 468 (G): 4.246 ----- -1.459 -0.546 ----- -0.124 RESID 469 (F): 3.316 -0.342 -0.223 0.370 0.669 0.311 RESID 470 (Q): 10.450 0.503 -0.030 -1.333 0.512 0.089 RESID 471 (I): 2.050 -0.181 0.352 -0.832 -1.050 0.445 RESID 472 (G): 1.787 ----- 0.268 1.085 ----- 0.342 RESID 473 (M): 3.950 -0.112 0.119 -1.170 0.698 0.762 RESID 474 (K): 0.319 -0.085 -0.887 -0.017 -0.194 0.517 RESID 475 (R): 0.213 0.571 1.482 -1.864 0.908 -0.132 RESID 476 (L): 2.316 -0.087 2.766 1.955 -1.958 0.894 RESID 477 (K): -2.837 0.301 0.142 -0.999 -0.789 -0.048 RESID 478 (V): 4.062 0.520 -0.181 -0.755 -0.522 0.248 RESID 479 (Q): -0.795 0.307 -1.279 -2.314 4.143 0.407 RESID 480 (L): 6.356 0.391 -1.093 -1.999 0.578 0.833 RESID 481 (K): 4.229 0.871 -1.414 -0.383 0.698 -0.141 RESID 482 (R): 10.412 0.451 1.417 -1.730 3.067 0.310 RESID 483 (S): 6.408 -0.213 1.133 0.952 -2.447 1.139 RESID 484 (K): 3.023 -0.243 0.517 -0.568 -0.279 -0.032 RESID 485 (N): 0.804 -0.098 -0.256 0.170 -0.833 0.541 RESID 486 (D): 1.374 -0.341 0.712 0.112 -1.729 -0.449 RESID 487 (S): -1.032 -0.301 0.762 -0.295 -1.871 -0.290 RESID 488 (K): 1.872 -0.638 0.286 0.274 -1.452 -0.322 RESID 489 (P): ----- -0.247 -0.885 0.053 -0.949 ----- DATA CS_STAT_INFO N RMS: 4.862 ppm Count: 90 Average Difference: -1.327 +/- 4.704 ppm DATA CS_STAT_INFO HA RMS: 0.456 ppm Count: 101 Average Difference: 0.066 +/- 0.453 ppm DATA CS_STAT_INFO C RMS: 1.439 ppm Count: 95 Average Difference: -0.025 +/- 1.446 ppm DATA CS_STAT_INFO CA RMS: 1.679 ppm Count: 95 Average Difference: 0.247 +/- 1.669 ppm DATA CS_STAT_INFO CB RMS: 1.838 ppm Count: 88 Average Difference: 0.096 +/- 1.846 ppm DATA CS_STAT_INFO HN RMS: 0.632 ppm Count: 90 Average Difference: -0.189 +/- 0.606 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 395 (S): N 115.500 115.500 114.937 0.563 RESID 395 (S): HA 4.300 4.300 4.798 -0.498 RESID 395 (S): C 173.900 173.900 172.838 1.062 RESID 395 (S): CA 57.900 57.900 57.335 0.565 RESID 395 (S): CB 63.400 63.400 65.187 -1.787 RESID 395 (S): H 8.200 8.200 8.149 0.051 RESID 396 (H): N 123.500 123.500 118.897 4.603 RESID 396 (H): HA 4.560 4.560 5.216 -0.656 RESID 396 (H): C 174.100 174.100 173.651 0.449 RESID 396 (H): CA 53.700 53.700 55.337 -1.637 RESID 396 (H): CB 32.200 32.200 32.028 0.172 RESID 396 (H): H 8.120 8.120 8.739 -0.619 RESID 397 (M): N 121.200 121.200 121.320 -0.120 RESID 397 (M): HA 4.320 4.320 4.809 -0.489 RESID 397 (M): C 175.400 175.400 174.181 1.219 RESID 397 (M): CA 55.000 55.000 55.090 -0.090 RESID 397 (M): CB 32.500 32.500 35.151 -2.651 RESID 397 (M): H 8.300 8.300 9.066 -0.766 RESID 398 (Q): N 122.100 122.100 122.886 -0.786 RESID 398 (Q): HA 4.190 4.190 4.690 -0.500 RESID 398 (Q): C 174.800 174.800 173.955 0.845 RESID 398 (Q): CA 55.200 55.200 54.999 0.201 RESID 398 (Q): CB 28.900 28.900 30.771 -1.871 RESID 398 (Q): H 8.540 8.540 8.279 0.261 RESID 399 (K): N 123.000 123.000 119.457 3.543 RESID 399 (K): HA 4.220 4.220 4.506 -0.286 RESID 399 (K): C 174.800 174.800 177.421 -2.621 RESID 399 (K): CA 55.600 55.600 56.413 -0.813 RESID 399 (K): CB 33.000 33.000 33.371 -0.371 RESID 399 (K): H 8.180 8.180 8.612 -0.432 RESID 400 (E): N 122.000 122.000 121.469 0.531 RESID 400 (E): HA 4.430 4.430 4.315 0.115 RESID 400 (E): C 176.400 176.400 176.040 0.360 RESID 400 (E): CA 55.400 55.400 55.690 -0.290 RESID 400 (E): CB 31.400 31.400 28.018 3.381 RESID 400 (E): H 8.350 8.350 8.374 -0.024 RESID 401 (G): N 109.500 109.500 109.323 0.177 RESID 401 (G): C 171.500 171.500 173.091 -1.591 RESID 401 (G): CA 43.700 43.700 44.694 -0.994 RESID 401 (G): H 9.050 9.050 7.850 1.200 RESID 402 (P): HA 4.420 4.420 4.514 -0.094 RESID 402 (P): C 173.900 173.900 176.689 -2.789 RESID 402 (P): CA 61.900 61.900 64.145 -2.245 RESID 402 (P): CB 32.200 32.200 32.546 -0.346 RESID 403 (E): N 119.600 119.600 117.820 1.780 RESID 403 (E): HA 3.960 3.960 4.422 -0.462 RESID 403 (E): C 177.300 177.300 175.936 1.364 RESID 403 (E): CA 58.100 58.100 57.009 1.091 RESID 403 (E): CB 29.000 29.000 30.719 -1.719 RESID 403 (E): H 8.420 8.420 8.388 0.032 RESID 404 (G): N 112.800 112.800 107.127 5.673 RESID 404 (G): C 173.300 173.300 173.486 -0.186 RESID 404 (G): CA 44.900 44.900 45.813 -0.913 RESID 404 (G): H 8.500 8.500 8.519 -0.019 RESID 405 (A): N 120.000 120.000 124.315 -4.315 RESID 405 (A): HA 4.550 4.550 4.318 0.232 RESID 405 (A): C 174.100 174.100 175.837 -1.737 RESID 405 (A): CA 50.500 50.500 52.121 -1.621 RESID 405 (A): CB 20.800 20.800 17.120 3.680 RESID 405 (A): H 8.360 8.360 8.386 -0.026 RESID 406 (N): N 115.500 115.500 117.839 -2.339 RESID 406 (N): HA 5.190 5.190 5.010 0.180 RESID 406 (N): C 172.900 172.900 174.233 -1.333 RESID 406 (N): CA 52.600 52.600 51.705 0.895 RESID 406 (N): CB 40.900 40.900 39.236 1.664 RESID 406 (N): H 7.690 7.690 8.175 -0.485 RESID 407 (L): N 123.400 123.400 120.013 3.387 RESID 407 (L): HA 4.960 4.960 3.954 1.006 RESID 407 (L): C 174.900 174.900 177.617 -2.717 RESID 407 (L): CA 53.100 53.100 56.236 -3.136 RESID 407 (L): CB 45.400 45.400 41.041 4.359 RESID 407 (L): H 9.290 9.290 7.836 1.454 RESID 408 (F): N 118.700 118.700 125.521 -6.821 RESID 408 (F): HA 5.300 5.300 4.676 0.624 RESID 408 (F): C 174.200 174.200 175.295 -1.095 RESID 408 (F): CA 56.300 56.300 55.894 0.406 RESID 408 (F): CB 42.700 42.700 36.717 5.983 RESID 408 (F): H 9.150 9.150 8.052 1.098 RESID 409 (I): N 120.800 120.800 121.161 -0.361 RESID 409 (I): HA 4.970 4.970 4.135 0.835 RESID 409 (I): C 173.900 173.900 175.088 -1.188 RESID 409 (I): CA 59.000 59.000 61.420 -2.420 RESID 409 (I): CB 40.400 40.400 37.731 2.669 RESID 409 (I): H 8.380 8.380 8.017 0.363 RESID 410 (Y): N 123.200 123.200 123.348 -0.148 RESID 410 (Y): HA 4.940 4.940 4.881 0.059 RESID 410 (Y): C 174.300 174.300 175.738 -1.438 RESID 410 (Y): CA 56.200 56.200 57.578 -1.378 RESID 410 (Y): CB 40.800 40.800 39.246 1.554 RESID 410 (Y): H 9.440 9.440 8.370 1.071 RESID 411 (H): N 112.100 112.100 121.701 -9.601 RESID 411 (H): HA 4.450 4.450 4.530 -0.080 RESID 411 (H): C 173.300 173.300 174.875 -1.575 RESID 411 (H): CA 55.900 55.900 55.212 0.688 RESID 411 (H): CB 26.200 26.200 27.382 -1.182 RESID 411 (H): H 8.580 8.580 8.337 0.243 RESID 412 (L): N 115.100 115.100 123.907 -8.807 RESID 412 (L): HA 3.960 3.960 4.279 -0.319 RESID 412 (L): C 175.100 175.100 175.579 -0.479 RESID 412 (L): CA 52.400 52.400 54.124 -1.724 RESID 412 (L): CB 42.000 42.000 42.651 -0.651 RESID 412 (L): H 7.560 7.560 7.419 0.141 RESID 413 (P): HA 4.270 4.270 4.616 -0.346 RESID 413 (P): C 177.600 177.600 176.481 1.119 RESID 413 (P): CA 62.300 62.300 62.500 -0.200 RESID 413 (P): CB 32.200 32.200 32.750 -0.550 RESID 414 (Q): N 125.500 125.500 117.815 7.685 RESID 414 (Q): HA 4.080 4.080 4.269 -0.189 RESID 414 (Q): C 175.400 175.400 176.005 -0.605 RESID 414 (Q): CA 57.000 57.000 55.521 1.479 RESID 414 (Q): CB 28.500 28.500 29.681 -1.181 RESID 414 (Q): H 9.170 9.170 8.243 0.927 RESID 415 (E): N 115.300 115.300 117.048 -1.748 RESID 415 (E): HA 4.260 4.260 3.897 0.363 RESID 415 (E): C 176.700 176.700 174.265 2.435 RESID 415 (E): CA 58.700 58.700 57.321 1.379 RESID 415 (E): CB 28.300 28.300 28.928 -0.628 RESID 415 (E): H 9.390 9.390 8.817 0.573 RESID 416 (F): N 121.700 121.700 115.751 5.949 RESID 416 (F): HA 4.610 4.610 5.045 -0.435 RESID 416 (F): C 176.400 176.400 174.685 1.715 RESID 416 (F): CA 57.400 57.400 57.152 0.248 RESID 416 (F): CB 38.700 38.700 42.243 -3.543 RESID 416 (F): H 7.610 7.610 7.521 0.089 RESID 417 (G): N 113.000 113.000 108.589 4.411 RESID 417 (G): C 174.300 174.300 173.156 1.144 RESID 417 (G): CA 42.900 42.900 46.579 -3.679 RESID 417 (G): H 9.740 9.740 9.514 0.226 RESID 418 (D): N 121.500 121.500 117.767 3.733 RESID 418 (D): HA 3.940 3.940 4.693 -0.753 RESID 418 (D): C 177.900 177.900 176.987 0.913 RESID 418 (D): CA 57.600 57.600 54.670 2.930 RESID 418 (D): CB 39.700 39.700 41.001 -1.300 RESID 418 (D): H 8.680 8.680 8.094 0.586 RESID 419 (Q): N 116.400 116.400 120.969 -4.569 RESID 419 (Q): HA 3.910 3.910 4.300 -0.390 RESID 419 (Q): C 177.600 177.600 175.748 1.852 RESID 419 (Q): CA 58.000 58.000 58.260 -0.260 RESID 419 (Q): CB 27.400 27.400 28.699 -1.299 RESID 419 (Q): H 8.780 8.780 8.510 0.270 RESID 420 (D): N 117.500 117.500 116.091 1.409 RESID 420 (D): HA 4.010 4.010 4.785 -0.775 RESID 420 (D): C 178.000 178.000 177.298 0.702 RESID 420 (D): CA 56.700 56.700 54.336 2.364 RESID 420 (D): CB 39.800 39.800 40.174 -0.374 RESID 420 (D): H 7.210 7.210 8.487 -1.277 RESID 421 (I): N 117.000 117.000 121.227 -4.227 RESID 421 (I): HA 4.080 4.080 4.006 0.074 RESID 421 (I): C 176.500 176.500 176.192 0.308 RESID 421 (I): CA 64.000 64.000 63.442 0.558 RESID 421 (I): CB 37.300 37.300 38.089 -0.789 RESID 421 (I): H 7.610 7.610 7.950 -0.340 RESID 422 (L): N 123.200 123.200 120.224 2.976 RESID 422 (L): HA 3.760 3.760 4.239 -0.479 RESID 422 (L): C 177.800 177.800 176.957 0.843 RESID 422 (L): CA 58.600 58.600 56.089 2.511 RESID 422 (L): CB 41.200 41.200 41.708 -0.507 RESID 422 (L): H 7.870 7.870 8.010 -0.140 RESID 423 (Q): N 115.600 115.600 118.306 -2.706 RESID 423 (Q): HA 3.880 3.880 4.465 -0.585 RESID 423 (Q): C 177.800 177.800 175.885 1.915 RESID 423 (Q): CA 58.600 58.600 55.954 2.646 RESID 423 (Q): CB 27.900 27.900 30.404 -2.504 RESID 423 (Q): H 7.860 7.860 7.936 -0.076 RESID 424 (M): N 115.500 115.500 118.510 -3.010 RESID 424 (M): HA 3.910 3.910 4.524 -0.614 RESID 424 (M): C 175.500 175.500 175.046 0.454 RESID 424 (M): CA 57.800 57.800 55.617 2.183 RESID 424 (M): CB 34.300 34.300 34.212 0.088 RESID 424 (M): H 7.560 7.560 7.974 -0.414 RESID 425 (F): N 112.300 112.300 115.815 -3.515 RESID 425 (F): HA 4.700 4.700 4.999 -0.299 RESID 425 (F): C 177.300 177.300 178.234 -0.934 RESID 425 (F): CA 59.900 59.900 58.286 1.614 RESID 425 (F): CB 38.500 38.500 40.830 -2.330 RESID 425 (F): H 7.680 7.680 7.647 0.033 RESID 426 (M): N 127.400 127.400 120.194 7.206 RESID 426 (M): HA 4.630 4.630 4.417 0.213 RESID 426 (M): C 173.800 173.800 175.652 -1.852 RESID 426 (M): CA 59.100 59.100 59.891 -0.791 RESID 426 (M): CB 31.800 31.800 29.999 1.801 RESID 426 (M): H 8.540 8.540 8.885 -0.345 RESID 427 (P): HA 4.010 4.010 4.261 -0.251 RESID 427 (P): C 176.800 176.800 176.623 0.177 RESID 427 (P): CA 65.200 65.200 64.252 0.948 RESID 427 (P): CB 30.600 30.600 31.293 -0.693 RESID 428 (F): N 110.000 110.000 118.282 -8.282 RESID 428 (F): HA 4.270 4.270 4.668 -0.398 RESID 428 (F): C 174.600 174.600 176.424 -1.824 RESID 428 (F): CA 57.700 57.700 59.502 -1.802 RESID 428 (F): CB 38.000 38.000 40.214 -2.214 RESID 428 (F): H 6.560 6.560 7.936 -1.376 RESID 429 (G): N 105.500 105.500 105.301 0.199 RESID 429 (G): C 170.100 170.100 172.022 -1.922 RESID 429 (G): CA 44.400 44.400 43.495 0.905 RESID 429 (G): H 7.650 7.650 7.315 0.335 RESID 430 (N): N 117.400 117.400 117.055 0.345 RESID 430 (N): HA 4.630 4.630 4.704 -0.074 RESID 430 (N): C 173.200 173.200 175.226 -2.026 RESID 430 (N): CA 52.600 52.600 53.213 -0.613 RESID 430 (N): CB 37.200 37.200 39.519 -2.319 RESID 430 (N): H 9.020 9.020 8.470 0.550 RESID 431 (V): N 128.000 128.000 119.868 8.132 RESID 431 (V): HA 3.750 3.750 4.656 -0.906 RESID 431 (V): C 176.400 176.400 174.988 1.412 RESID 431 (V): CA 61.800 61.800 60.621 1.179 RESID 431 (V): CB 31.900 31.900 33.953 -2.053 RESID 431 (V): H 8.480 8.480 8.300 0.180 RESID 432 (I): N 128.000 128.000 121.444 6.556 RESID 432 (I): HA 3.920 3.920 4.446 -0.526 RESID 432 (I): C 176.100 176.100 174.892 1.208 RESID 432 (I): CA 62.500 62.500 60.987 1.513 RESID 432 (I): CB 37.400 37.400 38.197 -0.797 RESID 432 (I): H 8.840 8.840 8.383 0.457 RESID 433 (S): N 113.600 113.600 114.655 -1.055 RESID 433 (S): HA 4.440 4.440 4.383 0.057 RESID 433 (S): C 171.000 171.000 173.427 -2.427 RESID 433 (S): CA 57.300 57.300 58.356 -1.056 RESID 433 (S): CB 65.200 65.200 64.823 0.377 RESID 433 (S): H 7.280 7.280 7.575 -0.295 RESID 434 (A): N 125.700 125.700 123.653 2.047 RESID 434 (A): HA 4.910 4.910 3.894 1.016 RESID 434 (A): C 174.600 174.600 176.385 -1.785 RESID 434 (A): CA 51.000 51.000 52.803 -1.803 RESID 434 (A): CB 21.200 21.200 17.167 4.033 RESID 434 (A): H 8.270 8.270 7.119 1.151 RESID 435 (K): N 120.900 120.900 119.130 1.770 RESID 435 (K): HA 4.470 4.470 4.152 0.318 RESID 435 (K): C 173.800 173.800 175.214 -1.414 RESID 435 (K): CA 53.700 53.700 56.090 -2.389 RESID 435 (K): CB 36.400 36.400 33.063 3.337 RESID 435 (K): H 8.490 8.490 6.766 1.724 RESID 436 (V): N 122.200 122.200 123.299 -1.099 RESID 436 (V): HA 3.920 3.920 4.376 -0.456 RESID 436 (V): C 175.100 175.100 174.435 0.665 RESID 436 (V): CA 63.600 63.600 61.721 1.879 RESID 436 (V): CB 33.500 33.500 34.044 -0.544 RESID 436 (V): H 8.390 8.390 8.418 -0.028 RESID 437 (F): N 125.900 125.900 128.152 -2.252 RESID 437 (F): HA 4.400 4.400 4.689 -0.289 RESID 437 (F): C 173.600 173.600 173.348 0.252 RESID 437 (F): CA 57.700 57.700 57.188 0.512 RESID 437 (F): CB 39.000 39.000 39.472 -0.472 RESID 437 (F): H 8.250 8.250 8.537 -0.287 RESID 438 (I): N 121.900 121.900 119.240 2.660 RESID 438 (I): HA 4.460 4.460 4.638 -0.178 RESID 438 (I): C 175.700 175.700 175.413 0.287 RESID 438 (I): CA 58.300 58.300 59.864 -1.564 RESID 438 (I): CB 39.700 39.700 41.679 -1.979 RESID 438 (I): H 8.520 8.520 7.708 0.812 RESID 439 (D): N 126.500 126.500 123.972 2.528 RESID 439 (D): HA 4.580 4.580 4.498 0.082 RESID 439 (D): C 176.300 176.300 175.726 0.574 RESID 439 (D): CA 53.600 53.600 56.110 -2.510 RESID 439 (D): CB 42.300 42.300 41.090 1.210 RESID 439 (D): H 8.730 8.730 8.546 0.184 RESID 440 (K): N 127.300 127.300 114.789 12.511 RESID 440 (K): HA 4.070 4.070 4.076 -0.006 RESID 440 (K): C 176.900 176.900 175.291 1.609 RESID 440 (K): CA 57.800 57.800 58.062 -0.263 RESID 440 (K): CB 32.100 32.100 30.946 1.154 RESID 440 (K): H 8.930 8.930 8.460 0.470 RESID 441 (Q): N 117.400 117.400 112.320 5.080 RESID 441 (Q): HA 4.230 4.230 4.532 -0.302 RESID 441 (Q): C 177.200 177.200 175.526 1.674 RESID 441 (Q): CA 57.600 57.600 56.123 1.477 RESID 441 (Q): CB 28.800 28.800 29.857 -1.057 RESID 441 (Q): H 8.650 8.650 8.094 0.556 RESID 442 (T): N 107.300 107.300 107.139 0.161 RESID 442 (T): HA 4.290 4.290 4.421 -0.131 RESID 442 (T): C 175.100 175.100 174.155 0.945 RESID 442 (T): CA 61.200 61.200 61.295 -0.095 RESID 442 (T): CB 70.300 70.300 69.384 0.916 RESID 442 (T): H 7.830 7.830 7.836 -0.006 RESID 443 (N): N 117.300 117.300 118.926 -1.626 RESID 443 (N): HA 4.300 4.300 4.707 -0.407 RESID 443 (N): C 173.400 173.400 175.806 -2.406 RESID 443 (N): CA 54.300 54.300 53.133 1.167 RESID 443 (N): CB 37.600 37.600 39.041 -1.441 RESID 443 (N): H 8.470 8.470 8.175 0.295 RESID 444 (L): N 118.000 118.000 116.028 1.972 RESID 444 (L): HA 4.560 4.560 4.723 -0.163 RESID 444 (L): C 176.700 176.700 177.258 -0.558 RESID 444 (L): CA 53.300 53.300 55.586 -2.286 RESID 444 (L): CB 43.500 43.500 40.732 2.768 RESID 444 (L): H 7.660 7.660 7.908 -0.248 RESID 445 (S): N 115.500 115.500 112.339 3.161 RESID 445 (S): HA 4.460 4.460 4.294 0.166 RESID 445 (S): C 176.500 176.500 175.002 1.498 RESID 445 (S): CA 57.900 57.900 59.195 -1.295 RESID 445 (S): CB 63.500 63.500 63.526 -0.026 RESID 445 (S): H 8.840 8.840 8.044 0.796 RESID 446 (K): N 125.200 125.200 115.793 9.407 RESID 446 (K): HA 4.500 4.500 4.420 0.080 RESID 446 (K): C 176.100 176.100 175.663 0.437 RESID 446 (K): CA 56.300 56.300 56.129 0.171 RESID 446 (K): CB 32.200 32.200 33.517 -1.317 RESID 446 (K): H 9.230 9.230 7.182 2.048 RESID 447 (C): N 113.000 113.000 116.171 -3.171 RESID 447 (C): C 172.500 172.500 171.987 0.513 RESID 447 (C): CA 60.400 60.400 58.100 2.300 RESID 447 (C): CB 24.900 24.900 29.489 -4.589 RESID 447 (C): H 10.020 10.020 7.359 2.661 RESID 448 (F): N 115.200 115.200 119.342 -4.142 RESID 448 (F): HA 5.340 5.340 5.046 0.294 RESID 448 (F): C 172.400 172.400 175.258 -2.858 RESID 448 (F): CA 54.700 54.700 56.580 -1.880 RESID 448 (F): CB 42.000 42.000 41.190 0.810 RESID 448 (F): H 7.810 7.810 8.034 -0.224 RESID 449 (G): N 107.700 107.700 107.410 0.290 RESID 449 (G): C 170.100 170.100 172.345 -2.245 RESID 449 (G): CA 45.200 45.200 45.402 -0.202 RESID 449 (G): H 9.310 9.310 8.835 0.475 RESID 450 (F): N 119.900 119.900 115.889 4.011 RESID 450 (F): HA 5.430 5.430 5.020 0.410 RESID 450 (F): C 172.800 172.800 173.108 -0.308 RESID 450 (F): CA 55.000 55.000 56.497 -1.497 RESID 450 (F): CB 43.600 43.600 40.480 3.120 RESID 450 (F): H 8.760 8.760 8.193 0.567 RESID 451 (V): N 123.800 123.800 118.990 4.810 RESID 451 (V): HA 4.290 4.290 3.953 0.337 RESID 451 (V): C 172.400 172.400 175.337 -2.937 RESID 451 (V): CA 59.800 59.800 62.061 -2.261 RESID 451 (V): CB 36.100 36.100 32.415 3.685 RESID 451 (V): H 7.930 7.930 8.206 -0.276 RESID 452 (S): N 119.600 119.600 115.772 3.828 RESID 452 (S): HA 5.120 5.120 4.352 0.768 RESID 452 (S): C 173.200 173.200 173.832 -0.632 RESID 452 (S): CA 55.700 55.700 59.361 -3.661 RESID 452 (S): CB 66.100 66.100 62.400 3.700 RESID 452 (S): H 8.540 8.540 8.349 0.191 RESID 453 (Y): N 121.400 121.400 118.794 2.606 RESID 453 (Y): HA 5.380 5.380 4.481 0.899 RESID 453 (Y): C 173.600 173.600 177.228 -3.628 RESID 453 (Y): CA 56.500 56.500 58.115 -1.615 RESID 453 (Y): CB 42.200 42.200 38.610 3.590 RESID 453 (Y): H 8.380 8.380 7.459 0.921 RESID 454 (D): N 113.300 113.300 122.583 -9.283 RESID 454 (D): HA 4.490 4.490 4.455 0.035 RESID 454 (D): C 176.100 176.100 175.378 0.722 RESID 454 (D): CA 52.800 52.800 55.946 -3.146 RESID 454 (D): CB 40.400 40.400 41.681 -1.281 RESID 454 (D): H 7.860 7.860 8.686 -0.826 RESID 455 (N): N 113.800 113.800 113.253 0.547 RESID 455 (N): HA 5.050 5.050 5.071 -0.021 RESID 455 (N): C 173.100 173.100 173.815 -0.715 RESID 455 (N): CA 50.700 50.700 51.396 -0.696 RESID 455 (N): CB 41.100 41.100 40.505 0.595 RESID 455 (N): H 7.200 7.200 7.846 -0.646 RESID 456 (P): HA 4.170 4.170 4.491 -0.321 RESID 456 (P): C 177.300 177.300 177.624 -0.324 RESID 456 (P): CA 64.200 64.200 64.972 -0.772 RESID 456 (P): CB 32.300 32.300 31.880 0.420 RESID 457 (V): N 120.900 120.900 110.043 10.857 RESID 457 (V): HA 3.620 3.620 4.429 -0.809 RESID 457 (V): C 179.000 179.000 176.208 2.792 RESID 457 (V): CA 65.900 65.900 62.797 3.103 RESID 457 (V): CB 30.800 30.800 31.433 -0.633 RESID 457 (V): H 8.120 8.120 7.938 0.182 RESID 458 (S): N 117.800 117.800 117.573 0.227 RESID 458 (S): HA 3.940 3.940 4.281 -0.341 RESID 458 (S): C 173.600 173.600 175.394 -1.794 RESID 458 (S): CA 61.100 61.100 60.323 0.777 RESID 458 (S): CB 62.400 62.400 63.405 -1.005 RESID 458 (S): H 7.830 7.830 7.702 0.128 RESID 459 (A): N 120.000 120.000 124.208 -4.208 RESID 459 (A): HA 3.750 3.750 4.652 -0.902 RESID 459 (A): C 178.100 178.100 178.151 -0.051 RESID 459 (A): CA 54.500 54.500 54.501 -0.001 RESID 459 (A): CB 17.900 17.900 18.900 -1.000 RESID 459 (A): H 6.370 6.370 7.803 -1.433 RESID 460 (Q): N 116.100 116.100 119.342 -3.242 RESID 460 (Q): HA 3.830 3.830 4.085 -0.255 RESID 460 (Q): C 178.000 178.000 176.344 1.656 RESID 460 (Q): CA 58.500 58.500 57.999 0.501 RESID 460 (Q): CB 27.400 27.400 28.558 -1.158 RESID 460 (Q): H 7.710 7.710 8.294 -0.584 RESID 461 (A): N 122.800 122.800 119.291 3.509 RESID 461 (A): HA 3.960 3.960 4.336 -0.376 RESID 461 (A): C 179.500 179.500 176.422 3.078 RESID 461 (A): CA 54.500 54.500 52.224 2.276 RESID 461 (A): CB 17.500 17.500 19.006 -1.506 RESID 461 (A): H 7.880 7.880 7.481 0.399 RESID 462 (A): N 121.400 121.400 119.469 1.931 RESID 462 (A): HA 2.400 2.400 3.986 -1.586 RESID 462 (A): C 179.400 179.400 177.740 1.660 RESID 462 (A): CA 54.100 54.100 52.841 1.259 RESID 462 (A): CB 18.700 18.700 20.672 -1.972 RESID 462 (A): H 7.860 7.860 7.764 0.096 RESID 463 (I): N 118.600 118.600 118.674 -0.074 RESID 463 (I): HA 3.240 3.240 3.919 -0.679 RESID 463 (I): C 177.500 177.500 175.939 1.561 RESID 463 (I): CA 66.000 66.000 63.377 2.623 RESID 463 (I): CB 38.300 38.300 38.309 -0.008 RESID 463 (I): H 8.090 8.090 8.224 -0.134 RESID 464 (Q): N 117.000 117.000 115.385 1.615 RESID 464 (Q): HA 3.870 3.870 4.370 -0.500 RESID 464 (Q): C 177.700 177.700 175.135 2.565 RESID 464 (Q): CA 58.200 58.200 56.012 2.188 RESID 464 (Q): CB 27.900 27.900 29.535 -1.635 RESID 464 (Q): H 7.780 7.780 8.122 -0.342 RESID 465 (A): N 117.200 117.200 120.105 -2.905 RESID 465 (A): HA 4.230 4.230 4.392 -0.162 RESID 465 (A): C 179.200 179.200 176.146 3.054 RESID 465 (A): CA 53.800 53.800 52.602 1.198 RESID 465 (A): CB 21.100 21.100 19.981 1.119 RESID 465 (A): H 7.540 7.540 7.711 -0.171 RESID 466 (M): N 110.800 110.800 117.207 -6.407 RESID 466 (M): HA 4.820 4.820 4.614 0.206 RESID 466 (M): C 177.600 177.600 175.348 2.252 RESID 466 (M): CA 53.300 53.300 55.817 -2.517 RESID 466 (M): CB 31.600 31.600 35.452 -3.852 RESID 466 (M): H 8.230 8.230 7.771 0.459 RESID 467 (N): N 119.100 119.100 119.578 -0.478 RESID 467 (N): HA 4.490 4.490 4.615 -0.125 RESID 467 (N): C 176.300 176.300 176.735 -0.435 RESID 467 (N): CA 56.200 56.200 54.610 1.590 RESID 467 (N): CB 38.200 38.200 38.266 -0.066 RESID 467 (N): H 8.560 8.560 7.652 0.908 RESID 468 (G): N 117.900 117.900 114.082 3.818 RESID 468 (G): C 172.800 172.800 174.398 -1.598 RESID 468 (G): CA 45.300 45.300 45.964 -0.664 RESID 468 (G): H 8.930 8.930 9.072 -0.142 RESID 469 (F): N 123.300 123.300 120.705 2.595 RESID 469 (F): HA 4.190 4.190 4.573 -0.383 RESID 469 (F): C 174.400 174.400 174.927 -0.527 RESID 469 (F): CA 58.700 58.700 57.891 0.809 RESID 469 (F): CB 40.600 40.600 40.068 0.532 RESID 469 (F): H 7.950 7.950 7.642 0.308 RESID 470 (Q): N 129.200 129.200 117.962 11.238 RESID 470 (Q): HA 4.590 4.590 3.968 0.622 RESID 470 (Q): C 174.100 174.100 173.776 0.324 RESID 470 (Q): CA 55.500 55.500 56.717 -1.217 RESID 470 (Q): CB 28.800 28.800 28.422 0.378 RESID 470 (Q): H 8.330 8.330 8.229 0.101 RESID 471 (I): N 126.300 126.300 124.367 1.933 RESID 471 (I): HA 4.170 4.170 4.225 -0.055 RESID 471 (I): C 175.400 175.400 175.214 0.186 RESID 471 (I): CA 59.600 59.600 60.347 -0.747 RESID 471 (I): CB 39.100 39.100 41.236 -2.136 RESID 471 (I): H 8.440 8.440 7.950 0.490 RESID 472 (G): N 117.500 117.500 115.808 1.692 RESID 472 (G): C 174.700 174.700 174.654 0.046 RESID 472 (G): CA 46.500 46.500 45.367 1.133 RESID 472 (G): H 8.980 8.980 8.430 0.550 RESID 473 (M): N 124.100 124.100 120.131 3.969 RESID 473 (M): HA 4.380 4.380 4.485 -0.105 RESID 473 (M): C 175.700 175.700 176.208 -0.508 RESID 473 (M): CA 55.000 55.000 56.407 -1.407 RESID 473 (M): CB 32.900 32.900 32.321 0.580 RESID 473 (M): H 9.070 9.070 8.596 0.474 RESID 474 (K): N 118.700 118.700 118.942 -0.242 RESID 474 (K): HA 4.480 4.480 4.522 -0.042 RESID 474 (K): C 174.300 174.300 174.306 -0.006 RESID 474 (K): CA 54.600 54.600 54.757 -0.157 RESID 474 (K): CB 35.100 35.100 35.227 -0.127 RESID 474 (K): H 7.770 7.770 7.381 0.389 RESID 475 (R): N 119.600 119.600 118.262 1.338 RESID 475 (R): HA 4.800 4.800 4.534 0.266 RESID 475 (R): C 175.700 175.700 173.955 1.745 RESID 475 (R): CA 54.000 54.000 54.869 -0.869 RESID 475 (R): CB 31.300 31.300 31.882 -0.582 RESID 475 (R): H 8.350 8.350 8.299 0.051 RESID 476 (L): N 123.500 123.500 123.458 0.042 RESID 476 (L): HA 4.430 4.430 4.541 -0.111 RESID 476 (L): C 177.600 177.600 175.491 2.109 RESID 476 (L): CA 55.500 55.500 54.151 1.349 RESID 476 (L): CB 42.800 42.800 43.507 -0.707 RESID 476 (L): H 9.130 9.130 8.580 0.550 RESID 477 (K): N 123.200 123.200 126.238 -3.038 RESID 477 (K): HA 5.160 5.160 4.784 0.376 RESID 477 (K): C 174.100 174.100 174.540 -0.440 RESID 477 (K): CA 54.500 54.500 54.342 0.158 RESID 477 (K): CB 34.900 34.900 34.883 0.017 RESID 477 (K): H 8.090 8.090 8.416 -0.326 RESID 478 (V): N 127.100 127.100 121.973 5.127 RESID 478 (V): HA 4.900 4.900 4.302 0.598 RESID 478 (V): C 173.700 173.700 174.028 -0.328 RESID 478 (V): CA 61.000 61.000 59.672 1.328 RESID 478 (V): CB 33.700 33.700 34.991 -1.291 RESID 478 (V): H 8.820 8.820 8.455 0.365 RESID 479 (Q): N 123.600 123.600 120.105 3.495 RESID 479 (Q): HA 4.810 4.810 4.540 0.270 RESID 479 (Q): C 173.600 173.600 173.633 -0.033 RESID 479 (Q): CA 53.200 53.200 54.006 -0.806 RESID 479 (Q): CB 33.500 33.500 30.410 3.091 RESID 479 (Q): H 9.130 9.130 8.163 0.967 RESID 480 (L): N 123.200 123.200 119.953 3.247 RESID 480 (L): HA 4.440 4.440 3.987 0.453 RESID 480 (L): C 177.100 177.100 177.593 -0.493 RESID 480 (L): CA 54.600 54.600 55.156 -0.556 RESID 480 (L): CB 42.400 42.400 42.486 -0.086 RESID 480 (L): H 8.840 8.840 8.369 0.471 RESID 481 (K): N 124.500 124.500 118.449 6.051 RESID 481 (K): HA 4.310 4.310 3.058 1.252 RESID 481 (K): C 175.200 175.200 176.314 -1.114 RESID 481 (K): CA 56.700 56.700 57.053 -0.353 RESID 481 (K): CB 33.100 33.100 31.658 1.442 RESID 481 (K): H 8.400 8.400 7.872 0.528 RESID 482 (R): N 126.600 126.600 118.883 7.717 RESID 482 (R): HA 4.350 4.350 4.194 0.156 RESID 482 (R): C 175.800 175.800 176.191 -0.391 RESID 482 (R): CA 55.600 55.600 56.015 -0.415 RESID 482 (R): CB 31.100 31.100 29.889 1.212 RESID 482 (R): H 8.770 8.770 7.308 1.462 RESID 483 (S): N 118.100 118.100 113.039 5.061 RESID 483 (S): HA 4.400 4.400 4.124 0.276 RESID 483 (S): C 174.200 174.200 174.088 0.112 RESID 483 (S): CA 58.000 58.000 58.984 -0.984 RESID 483 (S): CB 63.500 63.500 61.888 1.612 RESID 483 (S): H 8.610 8.610 8.757 -0.147 RESID 484 (K): N 123.000 123.000 120.618 2.382 RESID 484 (K): HA 4.210 4.210 4.372 -0.162 RESID 484 (K): C 175.900 175.900 176.561 -0.661 RESID 484 (K): CA 56.300 56.300 57.139 -0.839 RESID 484 (K): CB 32.500 32.500 33.569 -1.069 RESID 484 (K): H 8.560 8.560 7.763 0.797 RESID 485 (N): N 119.600 119.600 121.738 -2.138 RESID 485 (N): HA 4.600 4.600 4.579 0.021 RESID 485 (N): C 174.400 174.400 175.208 -0.808 RESID 485 (N): CA 52.900 52.900 54.496 -1.596 RESID 485 (N): CB 38.400 38.400 38.975 -0.575 RESID 485 (N): H 8.560 8.560 8.512 0.048 RESID 486 (D): N 121.100 121.100 118.449 2.651 RESID 486 (D): HA 4.520 4.520 4.723 -0.203 RESID 486 (D): C 175.700 175.700 175.651 0.049 RESID 486 (D): CA 54.000 54.000 53.865 0.135 RESID 486 (D): CB 40.800 40.800 41.230 -0.430 RESID 486 (D): H 8.250 8.250 8.278 -0.028 RESID 487 (S): N 115.400 115.400 115.726 -0.326 RESID 487 (S): HA 4.310 4.310 4.598 -0.288 RESID 487 (S): C 172.800 172.800 172.617 0.183 RESID 487 (S): CA 57.700 57.700 58.173 -0.473 RESID 487 (S): CB 63.600 63.600 63.956 -0.356 RESID 487 (S): H 8.090 8.090 8.071 0.019 RESID 488 (K): N 122.300 122.300 122.810 -0.510 RESID 488 (K): HA 4.050 4.050 4.822 -0.772 RESID 488 (K): C 174.500 174.500 174.054 0.446 RESID 488 (K): CA 54.000 54.000 54.133 -0.133 RESID 488 (K): CB 32.400 32.400 32.366 0.034 RESID 488 (K): H 8.090 8.090 8.066 0.024 RESID 489 (P): HA 4.280 4.280 4.602 -0.322 RESID 489 (P): C 175.000 175.000 175.824 -0.824 RESID 489 (P): CA 63.200 63.200 63.089 0.111 RESID 489 (P): CB 31.100 31.100 31.896 -0.796 N HA C CA CB H RESID 396 (H): 4.603 -0.656 0.449 -1.637 0.172 -0.619 RESID 397 (M): -0.120 -0.489 1.219 -0.090 -2.651 -0.766 RESID 398 (Q): -0.786 -0.500 0.845 0.201 -1.871 0.261 RESID 399 (K): 3.543 -0.286 -2.621 -0.813 -0.371 -0.432 RESID 400 (E): 0.531 0.115 0.360 -0.290 3.381 -0.024 RESID 401 (G): 0.177 ----- -1.591 -0.994 ----- 1.200 RESID 402 (P): ----- -0.094 -2.789 -2.245 -0.346 ----- RESID 403 (E): 1.780 -0.462 1.364 1.091 -1.719 0.032 RESID 404 (G): 5.673 ----- -0.186 -0.913 ----- -0.019 RESID 405 (A): -4.315 0.232 -1.737 -1.621 3.680 -0.026 RESID 406 (N): -2.339 0.180 -1.333 0.895 1.664 -0.485 RESID 407 (L): 3.387 1.006 -2.717 -3.136 4.359 1.454 RESID 408 (F): -6.821 0.624 -1.095 0.406 5.983 1.098 RESID 409 (I): -0.361 0.835 -1.188 -2.420 2.669 0.363 RESID 410 (Y): -0.148 0.059 -1.438 -1.378 1.554 1.071 RESID 411 (H): -9.601 -0.080 -1.575 0.688 -1.182 0.243 RESID 412 (L): -8.807 -0.319 -0.479 -1.724 -0.651 0.141 RESID 413 (P): ----- -0.346 1.119 -0.200 -0.550 ----- RESID 414 (Q): 7.685 -0.189 -0.605 1.479 -1.181 0.927 RESID 415 (E): -1.748 0.363 2.435 1.379 -0.628 0.573 RESID 416 (F): 5.949 -0.435 1.715 0.248 -3.543 0.089 RESID 417 (G): 4.411 ----- 1.144 -3.679 ----- 0.226 RESID 418 (D): 3.733 -0.753 0.913 2.930 -1.300 0.586 RESID 419 (Q): -4.569 -0.390 1.852 -0.260 -1.299 0.270 RESID 420 (D): 1.409 -0.775 0.702 2.364 -0.374 -1.277 RESID 421 (I): -4.227 0.074 0.308 0.558 -0.789 -0.340 RESID 422 (L): 2.976 -0.479 0.843 2.511 -0.507 -0.140 RESID 423 (Q): -2.706 -0.585 1.915 2.646 -2.504 -0.076 RESID 424 (M): -3.010 -0.614 0.454 2.183 0.088 -0.414 RESID 425 (F): -3.515 -0.299 -0.934 1.614 -2.330 0.033 RESID 426 (M): 7.206 0.213 -1.852 -0.791 1.801 -0.345 RESID 427 (P): ----- -0.251 0.177 0.948 -0.693 ----- RESID 428 (F): -8.282 -0.398 -1.824 -1.802 -2.214 -1.376 RESID 429 (G): 0.199 ----- -1.922 0.905 ----- 0.335 RESID 430 (N): 0.345 -0.074 -2.026 -0.613 -2.319 0.550 RESID 431 (V): 8.132 -0.906 1.412 1.179 -2.053 0.180 RESID 432 (I): 6.556 -0.526 1.208 1.513 -0.797 0.457 RESID 433 (S): -1.055 0.057 -2.427 -1.056 0.377 -0.295 RESID 434 (A): 2.047 1.016 -1.785 -1.803 4.033 1.151 RESID 435 (K): 1.770 0.318 -1.414 -2.389 3.337 1.724 RESID 436 (V): -1.099 -0.456 0.665 1.879 -0.544 -0.028 RESID 437 (F): -2.252 -0.289 0.252 0.512 -0.472 -0.287 RESID 438 (I): 2.660 -0.178 0.287 -1.564 -1.979 0.812 RESID 439 (D): 2.528 0.082 0.574 -2.510 1.210 0.184 RESID 440 (K): 12.511 -0.006 1.609 -0.263 1.154 0.470 RESID 441 (Q): 5.080 -0.302 1.674 1.477 -1.057 0.556 RESID 442 (T): 0.161 -0.131 0.945 -0.095 0.916 -0.006 RESID 443 (N): -1.626 -0.407 -2.406 1.167 -1.441 0.295 RESID 444 (L): 1.972 -0.163 -0.558 -2.286 2.768 -0.248 RESID 445 (S): 3.161 0.166 1.498 -1.295 -0.026 0.796 RESID 446 (K): 9.407 0.080 0.437 0.171 -1.317 2.048 RESID 447 (C): -3.171 ----- 0.513 2.300 -4.589 2.661 RESID 448 (F): -4.142 0.294 -2.858 -1.880 0.810 -0.224 RESID 449 (G): 0.290 ----- -2.245 -0.202 ----- 0.475 RESID 450 (F): 4.011 0.410 -0.308 -1.497 3.120 0.567 RESID 451 (V): 4.810 0.337 -2.937 -2.261 3.685 -0.276 RESID 452 (S): 3.828 0.768 -0.632 -3.661 3.700 0.191 RESID 453 (Y): 2.606 0.899 -3.628 -1.615 3.590 0.921 RESID 454 (D): -9.283 0.035 0.722 -3.146 -1.281 -0.826 RESID 455 (N): 0.547 -0.021 -0.715 -0.696 0.595 -0.646 RESID 456 (P): ----- -0.321 -0.324 -0.772 0.420 ----- RESID 457 (V): 10.857 -0.809 2.792 3.103 -0.633 0.182 RESID 458 (S): 0.227 -0.341 -1.794 0.777 -1.005 0.128 RESID 459 (A): -4.208 -0.902 -0.051 -0.001 -1.000 -1.433 RESID 460 (Q): -3.242 -0.255 1.656 0.501 -1.158 -0.584 RESID 461 (A): 3.509 -0.376 3.078 2.276 -1.506 0.399 RESID 462 (A): 1.931 -1.586 1.660 1.259 -1.972 0.096 RESID 463 (I): -0.074 -0.679 1.561 2.623 -0.008 -0.134 RESID 464 (Q): 1.615 -0.500 2.565 2.188 -1.635 -0.342 RESID 465 (A): -2.905 -0.162 3.054 1.198 1.119 -0.171 RESID 466 (M): -6.407 0.206 2.252 -2.517 -3.852 0.459 RESID 467 (N): -0.478 -0.125 -0.435 1.590 -0.066 0.908 RESID 468 (G): 3.818 ----- -1.598 -0.664 ----- -0.142 RESID 469 (F): 2.595 -0.383 -0.527 0.809 0.532 0.308 RESID 470 (Q): 11.238 0.622 0.324 -1.217 0.378 0.101 RESID 471 (I): 1.933 -0.055 0.186 -0.747 -2.136 0.490 RESID 472 (G): 1.692 ----- 0.046 1.133 ----- 0.550 RESID 473 (M): 3.969 -0.105 -0.508 -1.407 0.580 0.474 RESID 474 (K): -0.242 -0.042 -0.006 -0.157 -0.127 0.389 RESID 475 (R): 1.338 0.266 1.745 -0.869 -0.582 0.051 RESID 476 (L): 0.042 -0.111 2.109 1.349 -0.707 0.550 RESID 477 (K): -3.038 0.376 -0.440 0.158 0.017 -0.326 RESID 478 (V): 5.127 0.598 -0.328 1.328 -1.291 0.365 RESID 479 (Q): 3.495 0.270 -0.033 -0.806 3.091 0.967 RESID 480 (L): 3.247 0.453 -0.493 -0.556 -0.086 0.471 RESID 481 (K): 6.051 1.252 -1.114 -0.353 1.442 0.528 RESID 482 (R): 7.717 0.156 -0.391 -0.415 1.212 1.462 RESID 483 (S): 5.061 0.276 0.112 -0.984 1.612 -0.147 RESID 484 (K): 2.382 -0.162 -0.661 -0.839 -1.069 0.797 RESID 485 (N): -2.138 0.021 -0.808 -1.596 -0.575 0.048 RESID 486 (D): 2.651 -0.203 0.049 0.135 -0.430 -0.028 RESID 487 (S): -0.326 -0.288 0.183 -0.473 -0.356 0.019 RESID 488 (K): -0.510 -0.772 0.446 -0.133 0.034 0.024 RESID 489 (P): ----- -0.322 -0.824 0.111 -0.796 ----- DATA CS_STAT_INFO N RMS: 4.516 ppm Count: 90 Average Difference: -1.102 +/- 4.404 ppm DATA CS_STAT_INFO HA RMS: 0.486 ppm Count: 101 Average Difference: 0.077 +/- 0.482 ppm DATA CS_STAT_INFO C RMS: 1.488 ppm Count: 95 Average Difference: 0.060 +/- 1.495 ppm DATA CS_STAT_INFO CA RMS: 1.560 ppm Count: 95 Average Difference: 0.137 +/- 1.562 ppm DATA CS_STAT_INFO CB RMS: 1.957 ppm Count: 88 Average Difference: 0.026 +/- 1.968 ppm DATA CS_STAT_INFO HN RMS: 0.698 ppm Count: 90 Average Difference: -0.225 +/- 0.665 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 395 (S): N 115.500 115.500 115.373 0.127 RESID 395 (S): HA 4.300 4.300 4.215 0.085 RESID 395 (S): C 173.900 173.900 173.953 -0.053 RESID 395 (S): CA 57.900 57.900 58.728 -0.828 RESID 395 (S): CB 63.400 63.400 63.311 0.089 RESID 395 (S): H 8.200 8.200 8.373 -0.173 RESID 396 (H): N 123.500 123.500 118.186 5.314 RESID 396 (H): HA 4.560 4.560 4.696 -0.136 RESID 396 (H): C 174.100 174.100 176.088 -1.988 RESID 396 (H): CA 53.700 53.700 55.885 -2.184 RESID 396 (H): CB 32.200 32.200 30.441 1.759 RESID 396 (H): H 8.120 8.120 8.335 -0.215 RESID 397 (M): N 121.200 121.200 121.006 0.194 RESID 397 (M): HA 4.320 4.320 4.269 0.051 RESID 397 (M): C 175.400 175.400 176.360 -0.960 RESID 397 (M): CA 55.000 55.000 57.967 -2.967 RESID 397 (M): CB 32.500 32.500 32.553 -0.053 RESID 397 (M): H 8.300 8.300 8.525 -0.225 RESID 398 (Q): N 122.100 122.100 113.715 8.385 RESID 398 (Q): HA 4.190 4.190 4.231 -0.041 RESID 398 (Q): C 174.800 174.800 176.406 -1.606 RESID 398 (Q): CA 55.200 55.200 57.132 -1.932 RESID 398 (Q): CB 28.900 28.900 28.364 0.536 RESID 398 (Q): H 8.540 8.540 8.436 0.104 RESID 399 (K): N 123.000 123.000 116.970 6.030 RESID 399 (K): HA 4.220 4.220 4.312 -0.092 RESID 399 (K): C 174.800 174.800 175.898 -1.098 RESID 399 (K): CA 55.600 55.600 55.697 -0.097 RESID 399 (K): CB 33.000 33.000 32.789 0.211 RESID 399 (K): H 8.180 8.180 7.600 0.580 RESID 400 (E): N 122.000 122.000 115.899 6.101 RESID 400 (E): HA 4.430 4.430 4.645 -0.215 RESID 400 (E): C 176.400 176.400 176.216 0.184 RESID 400 (E): CA 55.400 55.400 55.726 -0.326 RESID 400 (E): CB 31.400 31.400 31.447 -0.047 RESID 400 (E): H 8.350 8.350 7.406 0.944 RESID 401 (G): N 109.500 109.500 110.410 -0.910 RESID 401 (G): C 171.500 171.500 172.988 -1.488 RESID 401 (G): CA 43.700 43.700 44.519 -0.819 RESID 401 (G): H 9.050 9.050 7.579 1.471 RESID 402 (P): HA 4.420 4.420 4.506 -0.086 RESID 402 (P): C 173.900 173.900 176.159 -2.259 RESID 402 (P): CA 61.900 61.900 64.611 -2.711 RESID 402 (P): CB 32.200 32.200 32.206 -0.006 RESID 403 (E): N 119.600 119.600 119.923 -0.323 RESID 403 (E): HA 3.960 3.960 4.439 -0.479 RESID 403 (E): C 177.300 177.300 176.340 0.960 RESID 403 (E): CA 58.100 58.100 56.849 1.251 RESID 403 (E): CB 29.000 29.000 30.037 -1.037 RESID 403 (E): H 8.420 8.420 7.802 0.618 RESID 404 (G): N 112.800 112.800 106.814 5.986 RESID 404 (G): C 173.300 173.300 174.442 -1.142 RESID 404 (G): CA 44.900 44.900 45.149 -0.249 RESID 404 (G): H 8.500 8.500 8.387 0.113 RESID 405 (A): N 120.000 120.000 123.777 -3.777 RESID 405 (A): HA 4.550 4.550 4.218 0.332 RESID 405 (A): C 174.100 174.100 175.777 -1.677 RESID 405 (A): CA 50.500 50.500 51.941 -1.441 RESID 405 (A): CB 20.800 20.800 16.922 3.878 RESID 405 (A): H 8.360 8.360 8.233 0.127 RESID 406 (N): N 115.500 115.500 117.064 -1.564 RESID 406 (N): HA 5.190 5.190 5.313 -0.123 RESID 406 (N): C 172.900 172.900 174.591 -1.691 RESID 406 (N): CA 52.600 52.600 51.691 0.909 RESID 406 (N): CB 40.900 40.900 38.792 2.108 RESID 406 (N): H 7.690 7.690 8.115 -0.425 RESID 407 (L): N 123.400 123.400 120.322 3.078 RESID 407 (L): HA 4.960 4.960 4.040 0.920 RESID 407 (L): C 174.900 174.900 176.591 -1.691 RESID 407 (L): CA 53.100 53.100 56.523 -3.422 RESID 407 (L): CB 45.400 45.400 41.745 3.655 RESID 407 (L): H 9.290 9.290 7.525 1.765 RESID 408 (F): N 118.700 118.700 121.517 -2.817 RESID 408 (F): HA 5.300 5.300 4.807 0.493 RESID 408 (F): C 174.200 174.200 175.987 -1.787 RESID 408 (F): CA 56.300 56.300 56.908 -0.608 RESID 408 (F): CB 42.700 42.700 38.139 4.561 RESID 408 (F): H 9.150 9.150 8.223 0.927 RESID 409 (I): N 120.800 120.800 123.903 -3.103 RESID 409 (I): HA 4.970 4.970 4.255 0.715 RESID 409 (I): C 173.900 173.900 175.368 -1.468 RESID 409 (I): CA 59.000 59.000 62.268 -3.268 RESID 409 (I): CB 40.400 40.400 37.389 3.011 RESID 409 (I): H 8.380 8.380 7.783 0.597 RESID 410 (Y): N 123.200 123.200 123.595 -0.395 RESID 410 (Y): HA 4.940 4.940 4.918 0.022 RESID 410 (Y): C 174.300 174.300 175.097 -0.797 RESID 410 (Y): CA 56.200 56.200 57.462 -1.262 RESID 410 (Y): CB 40.800 40.800 39.350 1.450 RESID 410 (Y): H 9.440 9.440 8.747 0.693 RESID 411 (H): N 112.100 112.100 121.945 -9.845 RESID 411 (H): HA 4.450 4.450 4.400 0.050 RESID 411 (H): C 173.300 173.300 174.921 -1.621 RESID 411 (H): CA 55.900 55.900 54.918 0.982 RESID 411 (H): CB 26.200 26.200 27.628 -1.428 RESID 411 (H): H 8.580 8.580 8.310 0.270 RESID 412 (L): N 115.100 115.100 123.740 -8.640 RESID 412 (L): HA 3.960 3.960 4.300 -0.340 RESID 412 (L): C 175.100 175.100 175.884 -0.784 RESID 412 (L): CA 52.400 52.400 54.098 -1.698 RESID 412 (L): CB 42.000 42.000 42.441 -0.441 RESID 412 (L): H 7.560 7.560 7.615 -0.055 RESID 413 (P): HA 4.270 4.270 4.348 -0.078 RESID 413 (P): C 177.600 177.600 175.845 1.755 RESID 413 (P): CA 62.300 62.300 62.751 -0.451 RESID 413 (P): CB 32.200 32.200 32.046 0.154 RESID 414 (Q): N 125.500 125.500 116.991 8.509 RESID 414 (Q): HA 4.080 4.080 4.421 -0.341 RESID 414 (Q): C 175.400 175.400 175.642 -0.242 RESID 414 (Q): CA 57.000 57.000 54.954 2.046 RESID 414 (Q): CB 28.500 28.500 30.502 -2.002 RESID 414 (Q): H 9.170 9.170 8.067 1.103 RESID 415 (E): N 115.300 115.300 118.298 -2.998 RESID 415 (E): HA 4.260 4.260 4.087 0.173 RESID 415 (E): C 176.700 176.700 174.757 1.943 RESID 415 (E): CA 58.700 58.700 57.742 0.958 RESID 415 (E): CB 28.300 28.300 29.315 -1.015 RESID 415 (E): H 9.390 9.390 8.952 0.438 RESID 416 (F): N 121.700 121.700 115.558 6.142 RESID 416 (F): HA 4.610 4.610 5.268 -0.658 RESID 416 (F): C 176.400 176.400 175.356 1.044 RESID 416 (F): CA 57.400 57.400 56.521 0.879 RESID 416 (F): CB 38.700 38.700 41.601 -2.901 RESID 416 (F): H 7.610 7.610 7.733 -0.123 RESID 417 (G): N 113.000 113.000 107.917 5.083 RESID 417 (G): C 174.300 174.300 172.921 1.379 RESID 417 (G): CA 42.900 42.900 46.306 -3.406 RESID 417 (G): H 9.740 9.740 9.125 0.615 RESID 418 (D): N 121.500 121.500 118.002 3.498 RESID 418 (D): HA 3.940 3.940 4.662 -0.722 RESID 418 (D): C 177.900 177.900 176.771 1.129 RESID 418 (D): CA 57.600 57.600 55.060 2.540 RESID 418 (D): CB 39.700 39.700 42.376 -2.676 RESID 418 (D): H 8.680 8.680 8.406 0.274 RESID 419 (Q): N 116.400 116.400 120.395 -3.995 RESID 419 (Q): HA 3.910 3.910 4.218 -0.308 RESID 419 (Q): C 177.600 177.600 175.920 1.680 RESID 419 (Q): CA 58.000 58.000 58.017 -0.017 RESID 419 (Q): CB 27.400 27.400 28.483 -1.083 RESID 419 (Q): H 8.780 8.780 8.508 0.272 RESID 420 (D): N 117.500 117.500 116.970 0.530 RESID 420 (D): HA 4.010 4.010 4.534 -0.524 RESID 420 (D): C 178.000 178.000 178.101 -0.101 RESID 420 (D): CA 56.700 56.700 54.704 1.996 RESID 420 (D): CB 39.800 39.800 40.441 -0.641 RESID 420 (D): H 7.210 7.210 8.316 -1.106 RESID 421 (I): N 117.000 117.000 120.717 -3.717 RESID 421 (I): HA 4.080 4.080 4.110 -0.030 RESID 421 (I): C 176.500 176.500 176.780 -0.280 RESID 421 (I): CA 64.000 64.000 64.159 -0.159 RESID 421 (I): CB 37.300 37.300 37.892 -0.591 RESID 421 (I): H 7.610 7.610 7.801 -0.191 RESID 422 (L): N 123.200 123.200 116.644 6.556 RESID 422 (L): HA 3.760 3.760 4.134 -0.374 RESID 422 (L): C 177.800 177.800 177.082 0.718 RESID 422 (L): CA 58.600 58.600 56.205 2.396 RESID 422 (L): CB 41.200 41.200 41.349 -0.148 RESID 422 (L): H 7.870 7.870 7.575 0.295 RESID 423 (Q): N 115.600 115.600 116.835 -1.235 RESID 423 (Q): HA 3.880 3.880 4.344 -0.464 RESID 423 (Q): C 177.800 177.800 175.930 1.870 RESID 423 (Q): CA 58.600 58.600 56.426 2.174 RESID 423 (Q): CB 27.900 27.900 30.557 -2.657 RESID 423 (Q): H 7.860 7.860 7.869 -0.009 RESID 424 (M): N 115.500 115.500 116.906 -1.406 RESID 424 (M): HA 3.910 3.910 4.555 -0.645 RESID 424 (M): C 175.500 175.500 175.822 -0.322 RESID 424 (M): CA 57.800 57.800 55.134 2.666 RESID 424 (M): CB 34.300 34.300 34.699 -0.399 RESID 424 (M): H 7.560 7.560 7.758 -0.198 RESID 425 (F): N 112.300 112.300 117.349 -5.049 RESID 425 (F): HA 4.700 4.700 5.059 -0.359 RESID 425 (F): C 177.300 177.300 176.882 0.418 RESID 425 (F): CA 59.900 59.900 58.114 1.786 RESID 425 (F): CB 38.500 38.500 40.411 -1.911 RESID 425 (F): H 7.680 7.680 7.870 -0.190 RESID 426 (M): N 127.400 127.400 120.060 7.340 RESID 426 (M): HA 4.630 4.630 4.232 0.398 RESID 426 (M): C 173.800 173.800 175.352 -1.552 RESID 426 (M): CA 59.100 59.100 60.143 -1.043 RESID 426 (M): CB 31.800 31.800 30.114 1.686 RESID 426 (M): H 8.540 8.540 8.503 0.037 RESID 427 (P): HA 4.010 4.010 4.226 -0.216 RESID 427 (P): C 176.800 176.800 176.769 0.031 RESID 427 (P): CA 65.200 65.200 64.126 1.074 RESID 427 (P): CB 30.600 30.600 30.705 -0.105 RESID 428 (F): N 110.000 110.000 117.972 -7.972 RESID 428 (F): HA 4.270 4.270 4.632 -0.362 RESID 428 (F): C 174.600 174.600 176.317 -1.717 RESID 428 (F): CA 57.700 57.700 59.420 -1.720 RESID 428 (F): CB 38.000 38.000 40.279 -2.279 RESID 428 (F): H 6.560 6.560 7.256 -0.696 RESID 429 (G): N 105.500 105.500 103.141 2.359 RESID 429 (G): C 170.100 170.100 172.596 -2.496 RESID 429 (G): CA 44.400 44.400 44.384 0.016 RESID 429 (G): H 7.650 7.650 7.424 0.226 RESID 430 (N): N 117.400 117.400 116.650 0.750 RESID 430 (N): HA 4.630 4.630 4.302 0.328 RESID 430 (N): C 173.200 173.200 175.066 -1.866 RESID 430 (N): CA 52.600 52.600 54.516 -1.916 RESID 430 (N): CB 37.200 37.200 39.100 -1.900 RESID 430 (N): H 9.020 9.020 7.675 1.345 RESID 431 (V): N 128.000 128.000 119.135 8.865 RESID 431 (V): HA 3.750 3.750 4.211 -0.461 RESID 431 (V): C 176.400 176.400 177.626 -1.226 RESID 431 (V): CA 61.800 61.800 63.649 -1.849 RESID 431 (V): CB 31.900 31.900 32.521 -0.621 RESID 431 (V): H 8.480 8.480 8.657 -0.177 RESID 432 (I): N 128.000 128.000 117.500 10.500 RESID 432 (I): HA 3.920 3.920 3.565 0.355 RESID 432 (I): C 176.100 176.100 175.872 0.228 RESID 432 (I): CA 62.500 62.500 63.877 -1.377 RESID 432 (I): CB 37.400 37.400 36.675 0.725 RESID 432 (I): H 8.840 8.840 9.025 -0.185 RESID 433 (S): N 113.600 113.600 113.887 -0.287 RESID 433 (S): HA 4.440 4.440 4.579 -0.139 RESID 433 (S): C 171.000 171.000 172.147 -1.147 RESID 433 (S): CA 57.300 57.300 57.877 -0.577 RESID 433 (S): CB 65.200 65.200 66.142 -0.942 RESID 433 (S): H 7.280 7.280 7.989 -0.709 RESID 434 (A): N 125.700 125.700 124.610 1.090 RESID 434 (A): HA 4.910 4.910 4.993 -0.083 RESID 434 (A): C 174.600 174.600 175.643 -1.043 RESID 434 (A): CA 51.000 51.000 50.749 0.251 RESID 434 (A): CB 21.200 21.200 22.493 -1.293 RESID 434 (A): H 8.270 8.270 8.278 -0.008 RESID 435 (K): N 120.900 120.900 120.807 0.093 RESID 435 (K): HA 4.470 4.470 4.601 -0.131 RESID 435 (K): C 173.800 173.800 174.163 -0.363 RESID 435 (K): CA 53.700 53.700 54.959 -1.259 RESID 435 (K): CB 36.400 36.400 35.694 0.706 RESID 435 (K): H 8.490 8.490 7.951 0.539 RESID 436 (V): N 122.200 122.200 121.316 0.884 RESID 436 (V): HA 3.920 3.920 4.524 -0.604 RESID 436 (V): C 175.100 175.100 175.203 -0.103 RESID 436 (V): CA 63.600 63.600 61.802 1.798 RESID 436 (V): CB 33.500 33.500 32.284 1.216 RESID 436 (V): H 8.390 8.390 8.653 -0.263 RESID 437 (F): N 125.900 125.900 119.315 6.585 RESID 437 (F): HA 4.400 4.400 4.601 -0.201 RESID 437 (F): C 173.600 173.600 174.596 -0.996 RESID 437 (F): CA 57.700 57.700 54.626 3.074 RESID 437 (F): CB 39.000 39.000 37.189 1.811 RESID 437 (F): H 8.250 8.250 8.653 -0.403 RESID 438 (I): N 121.900 121.900 120.432 1.468 RESID 438 (I): HA 4.460 4.460 4.324 0.136 RESID 438 (I): C 175.700 175.700 174.797 0.903 RESID 438 (I): CA 58.300 58.300 59.163 -0.864 RESID 438 (I): CB 39.700 39.700 41.884 -2.184 RESID 438 (I): H 8.520 8.520 7.255 1.265 RESID 439 (D): N 126.500 126.500 124.802 1.698 RESID 439 (D): HA 4.580 4.580 4.628 -0.048 RESID 439 (D): C 176.300 176.300 176.518 -0.218 RESID 439 (D): CA 53.600 53.600 54.215 -0.615 RESID 439 (D): CB 42.300 42.300 40.715 1.585 RESID 439 (D): H 8.730 8.730 8.741 -0.011 RESID 440 (K): N 127.300 127.300 116.315 10.985 RESID 440 (K): HA 4.070 4.070 3.938 0.132 RESID 440 (K): C 176.900 176.900 176.136 0.764 RESID 440 (K): CA 57.800 57.800 58.474 -0.674 RESID 440 (K): CB 32.100 32.100 30.496 1.604 RESID 440 (K): H 8.930 8.930 8.523 0.407 RESID 441 (Q): N 117.400 117.400 115.479 1.921 RESID 441 (Q): HA 4.230 4.230 4.458 -0.228 RESID 441 (Q): C 177.200 177.200 175.700 1.500 RESID 441 (Q): CA 57.600 57.600 56.052 1.548 RESID 441 (Q): CB 28.800 28.800 29.874 -1.074 RESID 441 (Q): H 8.650 8.650 7.530 1.120 RESID 442 (T): N 107.300 107.300 115.491 -8.191 RESID 442 (T): HA 4.290 4.290 4.292 -0.002 RESID 442 (T): C 175.100 175.100 174.214 0.886 RESID 442 (T): CA 61.200 61.200 63.634 -2.434 RESID 442 (T): CB 70.300 70.300 68.802 1.498 RESID 442 (T): H 7.830 7.830 7.829 0.001 RESID 443 (N): N 117.300 117.300 117.028 0.272 RESID 443 (N): HA 4.300 4.300 4.384 -0.084 RESID 443 (N): C 173.400 173.400 173.820 -0.420 RESID 443 (N): CA 54.300 54.300 53.666 0.634 RESID 443 (N): CB 37.600 37.600 37.911 -0.311 RESID 443 (N): H 8.470 8.470 8.244 0.226 RESID 444 (L): N 118.000 118.000 115.256 2.744 RESID 444 (L): HA 4.560 4.560 4.312 0.248 RESID 444 (L): C 176.700 176.700 176.148 0.552 RESID 444 (L): CA 53.300 53.300 55.614 -2.314 RESID 444 (L): CB 43.500 43.500 42.440 1.060 RESID 444 (L): H 7.660 7.660 7.567 0.093 RESID 445 (S): N 115.500 115.500 113.704 1.796 RESID 445 (S): HA 4.460 4.460 3.784 0.676 RESID 445 (S): C 176.500 176.500 173.680 2.820 RESID 445 (S): CA 57.900 57.900 58.908 -1.008 RESID 445 (S): CB 63.500 63.500 61.510 1.990 RESID 445 (S): H 8.840 8.840 8.102 0.738 RESID 446 (K): N 125.200 125.200 120.731 4.469 RESID 446 (K): HA 4.500 4.500 3.945 0.555 RESID 446 (K): C 176.100 176.100 176.943 -0.843 RESID 446 (K): CA 56.300 56.300 57.014 -0.714 RESID 446 (K): CB 32.200 32.200 32.632 -0.432 RESID 446 (K): H 9.230 9.230 7.896 1.334 RESID 447 (C): N 113.000 113.000 118.459 -5.459 RESID 447 (C): C 172.500 172.500 174.746 -2.246 RESID 447 (C): CA 60.400 60.400 59.742 0.658 RESID 447 (C): CB 24.900 24.900 26.953 -2.053 RESID 447 (C): H 10.020 10.020 8.578 1.442 RESID 448 (F): N 115.200 115.200 114.933 0.267 RESID 448 (F): HA 5.340 5.340 4.750 0.590 RESID 448 (F): C 172.400 172.400 174.195 -1.795 RESID 448 (F): CA 54.700 54.700 55.952 -1.252 RESID 448 (F): CB 42.000 42.000 40.940 1.060 RESID 448 (F): H 7.810 7.810 6.965 0.845 RESID 449 (G): N 107.700 107.700 106.870 0.830 RESID 449 (G): C 170.100 170.100 172.518 -2.418 RESID 449 (G): CA 45.200 45.200 44.087 1.113 RESID 449 (G): H 9.310 9.310 8.887 0.423 RESID 450 (F): N 119.900 119.900 113.903 5.997 RESID 450 (F): HA 5.430 5.430 5.252 0.178 RESID 450 (F): C 172.800 172.800 173.022 -0.222 RESID 450 (F): CA 55.000 55.000 56.434 -1.434 RESID 450 (F): CB 43.600 43.600 41.099 2.501 RESID 450 (F): H 8.760 8.760 8.241 0.519 RESID 451 (V): N 123.800 123.800 118.031 5.769 RESID 451 (V): HA 4.290 4.290 4.607 -0.317 RESID 451 (V): C 172.400 172.400 176.135 -3.735 RESID 451 (V): CA 59.800 59.800 60.944 -1.145 RESID 451 (V): CB 36.100 36.100 36.372 -0.272 RESID 451 (V): H 7.930 7.930 8.261 -0.331 RESID 452 (S): N 119.600 119.600 120.407 -0.807 RESID 452 (S): HA 5.120 5.120 5.020 0.100 RESID 452 (S): C 173.200 173.200 174.569 -1.369 RESID 452 (S): CA 55.700 55.700 56.798 -1.098 RESID 452 (S): CB 66.100 66.100 62.693 3.407 RESID 452 (S): H 8.540 8.540 8.519 0.021 RESID 453 (Y): N 121.400 121.400 123.890 -2.490 RESID 453 (Y): HA 5.380 5.380 4.503 0.877 RESID 453 (Y): C 173.600 173.600 177.091 -3.491 RESID 453 (Y): CA 56.500 56.500 59.961 -3.461 RESID 453 (Y): CB 42.200 42.200 38.733 3.467 RESID 453 (Y): H 8.380 8.380 7.772 0.608 RESID 454 (D): N 113.300 113.300 121.843 -8.543 RESID 454 (D): HA 4.490 4.490 4.384 0.106 RESID 454 (D): C 176.100 176.100 175.705 0.395 RESID 454 (D): CA 52.800 52.800 56.119 -3.319 RESID 454 (D): CB 40.400 40.400 41.635 -1.235 RESID 454 (D): H 7.860 7.860 8.665 -0.805 RESID 455 (N): N 113.800 113.800 112.280 1.520 RESID 455 (N): HA 5.050 5.050 5.086 -0.036 RESID 455 (N): C 173.100 173.100 173.678 -0.578 RESID 455 (N): CA 50.700 50.700 51.716 -1.016 RESID 455 (N): CB 41.100 41.100 40.089 1.011 RESID 455 (N): H 7.200 7.200 7.908 -0.708 RESID 456 (P): HA 4.170 4.170 4.548 -0.378 RESID 456 (P): C 177.300 177.300 177.881 -0.581 RESID 456 (P): CA 64.200 64.200 65.003 -0.803 RESID 456 (P): CB 32.300 32.300 31.983 0.317 RESID 457 (V): N 120.900 120.900 110.491 10.409 RESID 457 (V): HA 3.620 3.620 4.332 -0.712 RESID 457 (V): C 179.000 179.000 176.193 2.807 RESID 457 (V): CA 65.900 65.900 63.421 2.479 RESID 457 (V): CB 30.800 30.800 31.408 -0.608 RESID 457 (V): H 8.120 8.120 7.952 0.168 RESID 458 (S): N 117.800 117.800 116.202 1.598 RESID 458 (S): HA 3.940 3.940 4.726 -0.786 RESID 458 (S): C 173.600 173.600 175.125 -1.525 RESID 458 (S): CA 61.100 61.100 59.330 1.770 RESID 458 (S): CB 62.400 62.400 65.655 -3.255 RESID 458 (S): H 7.830 7.830 7.729 0.101 RESID 459 (A): N 120.000 120.000 125.011 -5.011 RESID 459 (A): HA 3.750 3.750 4.150 -0.400 RESID 459 (A): C 178.100 178.100 177.855 0.245 RESID 459 (A): CA 54.500 54.500 53.860 0.640 RESID 459 (A): CB 17.900 17.900 18.801 -0.901 RESID 459 (A): H 6.370 6.370 7.780 -1.410 RESID 460 (Q): N 116.100 116.100 117.582 -1.482 RESID 460 (Q): HA 3.830 3.830 4.085 -0.255 RESID 460 (Q): C 178.000 178.000 176.438 1.562 RESID 460 (Q): CA 58.500 58.500 57.947 0.553 RESID 460 (Q): CB 27.400 27.400 28.195 -0.795 RESID 460 (Q): H 7.710 7.710 8.206 -0.496 RESID 461 (A): N 122.800 122.800 118.626 4.174 RESID 461 (A): HA 3.960 3.960 4.331 -0.371 RESID 461 (A): C 179.500 179.500 177.093 2.407 RESID 461 (A): CA 54.500 54.500 52.405 2.095 RESID 461 (A): CB 17.500 17.500 18.983 -1.483 RESID 461 (A): H 7.880 7.880 7.492 0.388 RESID 462 (A): N 121.400 121.400 119.751 1.649 RESID 462 (A): HA 2.400 2.400 3.791 -1.391 RESID 462 (A): C 179.400 179.400 178.237 1.163 RESID 462 (A): CA 54.100 54.100 52.369 1.731 RESID 462 (A): CB 18.700 18.700 20.207 -1.507 RESID 462 (A): H 7.860 7.860 7.585 0.275 RESID 463 (I): N 118.600 118.600 117.991 0.609 RESID 463 (I): HA 3.240 3.240 3.829 -0.589 RESID 463 (I): C 177.500 177.500 176.023 1.477 RESID 463 (I): CA 66.000 66.000 63.314 2.686 RESID 463 (I): CB 38.300 38.300 38.249 0.051 RESID 463 (I): H 8.090 8.090 7.806 0.284 RESID 464 (Q): N 117.000 117.000 116.454 0.546 RESID 464 (Q): HA 3.870 3.870 4.361 -0.491 RESID 464 (Q): C 177.700 177.700 175.151 2.549 RESID 464 (Q): CA 58.200 58.200 55.794 2.405 RESID 464 (Q): CB 27.900 27.900 29.837 -1.937 RESID 464 (Q): H 7.780 7.780 7.717 0.063 RESID 465 (A): N 117.200 117.200 120.355 -3.155 RESID 465 (A): HA 4.230 4.230 4.523 -0.293 RESID 465 (A): C 179.200 179.200 176.765 2.435 RESID 465 (A): CA 53.800 53.800 52.773 1.027 RESID 465 (A): CB 21.100 21.100 19.797 1.304 RESID 465 (A): H 7.540 7.540 7.855 -0.315 RESID 466 (M): N 110.800 110.800 117.772 -6.972 RESID 466 (M): HA 4.820 4.820 4.657 0.163 RESID 466 (M): C 177.600 177.600 177.239 0.361 RESID 466 (M): CA 53.300 53.300 56.210 -2.910 RESID 466 (M): CB 31.600 31.600 34.542 -2.942 RESID 466 (M): H 8.230 8.230 7.821 0.409 RESID 467 (N): N 119.100 119.100 120.910 -1.810 RESID 467 (N): HA 4.490 4.490 4.576 -0.086 RESID 467 (N): C 176.300 176.300 175.974 0.326 RESID 467 (N): CA 56.200 56.200 54.853 1.347 RESID 467 (N): CB 38.200 38.200 38.767 -0.567 RESID 467 (N): H 8.560 8.560 7.784 0.776 RESID 468 (G): N 117.900 117.900 103.557 14.343 RESID 468 (G): C 172.800 172.800 173.908 -1.108 RESID 468 (G): CA 45.300 45.300 44.752 0.548 RESID 468 (G): H 8.930 8.930 8.068 0.862 RESID 469 (F): N 123.300 123.300 121.473 1.827 RESID 469 (F): HA 4.190 4.190 4.641 -0.451 RESID 469 (F): C 174.400 174.400 175.156 -0.756 RESID 469 (F): CA 58.700 58.700 57.579 1.121 RESID 469 (F): CB 40.600 40.600 40.658 -0.058 RESID 469 (F): H 7.950 7.950 7.451 0.499 RESID 470 (Q): N 129.200 129.200 118.049 11.151 RESID 470 (Q): HA 4.590 4.590 3.949 0.641 RESID 470 (Q): C 174.100 174.100 173.821 0.279 RESID 470 (Q): CA 55.500 55.500 56.732 -1.232 RESID 470 (Q): CB 28.800 28.800 28.433 0.367 RESID 470 (Q): H 8.330 8.330 8.252 0.078 RESID 471 (I): N 126.300 126.300 122.973 3.327 RESID 471 (I): HA 4.170 4.170 4.086 0.084 RESID 471 (I): C 175.400 175.400 175.139 0.261 RESID 471 (I): CA 59.600 59.600 60.233 -0.633 RESID 471 (I): CB 39.100 39.100 39.811 -0.711 RESID 471 (I): H 8.440 8.440 8.698 -0.258 RESID 472 (G): N 117.500 117.500 116.086 1.414 RESID 472 (G): C 174.700 174.700 174.673 0.027 RESID 472 (G): CA 46.500 46.500 46.471 0.029 RESID 472 (G): H 8.980 8.980 8.394 0.586 RESID 473 (M): N 124.100 124.100 120.992 3.108 RESID 473 (M): HA 4.380 4.380 4.675 -0.295 RESID 473 (M): C 175.700 175.700 175.866 -0.166 RESID 473 (M): CA 55.000 55.000 55.490 -0.490 RESID 473 (M): CB 32.900 32.900 32.980 -0.080 RESID 473 (M): H 9.070 9.070 8.484 0.586 RESID 474 (K): N 118.700 118.700 118.793 -0.093 RESID 474 (K): HA 4.480 4.480 4.683 -0.203 RESID 474 (K): C 174.300 174.300 174.164 0.136 RESID 474 (K): CA 54.600 54.600 55.096 -0.497 RESID 474 (K): CB 35.100 35.100 35.490 -0.390 RESID 474 (K): H 7.770 7.770 7.830 -0.060 RESID 475 (R): N 119.600 119.600 118.981 0.619 RESID 475 (R): HA 4.800 4.800 4.602 0.198 RESID 475 (R): C 175.700 175.700 173.876 1.824 RESID 475 (R): CA 54.000 54.000 54.666 -0.666 RESID 475 (R): CB 31.300 31.300 32.214 -0.914 RESID 475 (R): H 8.350 8.350 8.425 -0.075 RESID 476 (L): N 123.500 123.500 120.986 2.514 RESID 476 (L): HA 4.430 4.430 4.261 0.169 RESID 476 (L): C 177.600 177.600 176.591 1.009 RESID 476 (L): CA 55.500 55.500 54.890 0.610 RESID 476 (L): CB 42.800 42.800 42.683 0.117 RESID 476 (L): H 9.130 9.130 8.554 0.576 RESID 477 (K): N 123.200 123.200 119.654 3.546 RESID 477 (K): HA 5.160 5.160 4.455 0.705 RESID 477 (K): C 174.100 174.100 175.800 -1.700 RESID 477 (K): CA 54.500 54.500 54.842 -0.341 RESID 477 (K): CB 34.900 34.900 32.739 2.161 RESID 477 (K): H 8.090 8.090 8.337 -0.247 RESID 478 (V): N 127.100 127.100 119.296 7.804 RESID 478 (V): HA 4.900 4.900 4.188 0.712 RESID 478 (V): C 173.700 173.700 174.777 -1.077 RESID 478 (V): CA 61.000 61.000 62.679 -1.679 RESID 478 (V): CB 33.700 33.700 32.724 0.976 RESID 478 (V): H 8.820 8.820 7.712 1.108 RESID 479 (Q): N 123.600 123.600 125.715 -2.115 RESID 479 (Q): HA 4.810 4.810 4.499 0.311 RESID 479 (Q): C 173.600 173.600 173.749 -0.149 RESID 479 (Q): CA 53.200 53.200 54.205 -1.005 RESID 479 (Q): CB 33.500 33.500 32.502 0.998 RESID 479 (Q): H 9.130 9.130 8.355 0.775 RESID 480 (L): N 123.200 123.200 121.426 1.774 RESID 480 (L): HA 4.440 4.440 4.491 -0.051 RESID 480 (L): C 177.100 177.100 176.157 0.943 RESID 480 (L): CA 54.600 54.600 53.899 0.701 RESID 480 (L): CB 42.400 42.400 43.311 -0.911 RESID 480 (L): H 8.840 8.840 8.233 0.607 RESID 481 (K): N 124.500 124.500 124.706 -0.206 RESID 481 (K): HA 4.310 4.310 4.234 0.076 RESID 481 (K): C 175.200 175.200 175.759 -0.559 RESID 481 (K): CA 56.700 56.700 57.762 -1.062 RESID 481 (K): CB 33.100 33.100 31.352 1.748 RESID 481 (K): H 8.400 8.400 8.869 -0.469 RESID 482 (R): N 126.600 126.600 119.663 6.937 RESID 482 (R): HA 4.350 4.350 4.333 0.017 RESID 482 (R): C 175.800 175.800 174.869 0.931 RESID 482 (R): CA 55.600 55.600 55.873 -0.273 RESID 482 (R): CB 31.100 31.100 30.220 0.880 RESID 482 (R): H 8.770 8.770 8.034 0.736 RESID 483 (S): N 118.100 118.100 115.390 2.710 RESID 483 (S): HA 4.400 4.400 4.353 0.047 RESID 483 (S): C 174.200 174.200 173.568 0.632 RESID 483 (S): CA 58.000 58.000 58.330 -0.330 RESID 483 (S): CB 63.500 63.500 64.009 -0.509 RESID 483 (S): H 8.610 8.610 7.555 1.055 RESID 484 (K): N 123.000 123.000 121.118 1.882 RESID 484 (K): HA 4.210 4.210 4.254 -0.044 RESID 484 (K): C 175.900 175.900 174.968 0.932 RESID 484 (K): CA 56.300 56.300 56.936 -0.636 RESID 484 (K): CB 32.500 32.500 31.897 0.603 RESID 484 (K): H 8.560 8.560 8.686 -0.126 RESID 485 (N): N 119.600 119.600 117.736 1.864 RESID 485 (N): HA 4.600 4.600 4.616 -0.016 RESID 485 (N): C 174.400 174.400 174.833 -0.433 RESID 485 (N): CA 52.900 52.900 53.073 -0.173 RESID 485 (N): CB 38.400 38.400 39.372 -0.972 RESID 485 (N): H 8.560 8.560 8.184 0.376 RESID 486 (D): N 121.100 121.100 119.139 1.961 RESID 486 (D): HA 4.520 4.520 4.641 -0.121 RESID 486 (D): C 175.700 175.700 176.321 -0.621 RESID 486 (D): CA 54.000 54.000 53.894 0.106 RESID 486 (D): CB 40.800 40.800 42.875 -2.075 RESID 486 (D): H 8.250 8.250 8.435 -0.185 RESID 487 (S): N 115.400 115.400 114.694 0.706 RESID 487 (S): HA 4.310 4.310 4.309 0.001 RESID 487 (S): C 172.800 172.800 174.087 -1.287 RESID 487 (S): CA 57.700 57.700 59.013 -1.312 RESID 487 (S): CB 63.600 63.600 63.903 -0.303 RESID 487 (S): H 8.090 8.090 8.164 -0.074 RESID 488 (K): N 122.300 122.300 117.980 4.320 RESID 488 (K): HA 4.050 4.050 3.823 0.227 RESID 488 (K): C 174.500 174.500 174.160 0.340 RESID 488 (K): CA 54.000 54.000 56.106 -2.106 RESID 488 (K): CB 32.400 32.400 30.412 1.988 RESID 488 (K): H 8.090 8.090 7.801 0.289 RESID 489 (P): HA 4.280 4.280 4.312 -0.032 RESID 489 (P): C 175.000 175.000 175.136 -0.136 RESID 489 (P): CA 63.200 63.200 62.880 0.320 RESID 489 (P): CB 31.100 31.100 32.518 -1.418 N HA C CA CB H RESID 396 (H): 5.314 -0.136 -1.988 -2.184 1.759 -0.215 RESID 397 (M): 0.194 0.051 -0.960 -2.967 -0.053 -0.225 RESID 398 (Q): 8.385 -0.041 -1.606 -1.932 0.536 0.104 RESID 399 (K): 6.030 -0.092 -1.098 -0.097 0.211 0.580 RESID 400 (E): 6.101 -0.215 0.184 -0.326 -0.047 0.944 RESID 401 (G): -0.910 ----- -1.488 -0.819 ----- 1.471 RESID 402 (P): ----- -0.086 -2.259 -2.711 -0.006 ----- RESID 403 (E): -0.323 -0.479 0.960 1.251 -1.037 0.618 RESID 404 (G): 5.986 ----- -1.142 -0.249 ----- 0.113 RESID 405 (A): -3.777 0.332 -1.677 -1.441 3.878 0.127 RESID 406 (N): -1.564 -0.123 -1.691 0.909 2.108 -0.425 RESID 407 (L): 3.078 0.920 -1.691 -3.422 3.655 1.765 RESID 408 (F): -2.817 0.493 -1.787 -0.608 4.561 0.927 RESID 409 (I): -3.103 0.715 -1.468 -3.268 3.011 0.597 RESID 410 (Y): -0.395 0.022 -0.797 -1.262 1.450 0.693 RESID 411 (H): -9.845 0.050 -1.621 0.982 -1.428 0.270 RESID 412 (L): -8.640 -0.340 -0.784 -1.698 -0.441 -0.055 RESID 413 (P): ----- -0.078 1.755 -0.451 0.154 ----- RESID 414 (Q): 8.509 -0.341 -0.242 2.046 -2.002 1.103 RESID 415 (E): -2.998 0.173 1.943 0.958 -1.015 0.438 RESID 416 (F): 6.142 -0.658 1.044 0.879 -2.901 -0.123 RESID 417 (G): 5.083 ----- 1.379 -3.406 ----- 0.615 RESID 418 (D): 3.498 -0.722 1.129 2.540 -2.676 0.274 RESID 419 (Q): -3.995 -0.308 1.680 -0.017 -1.083 0.272 RESID 420 (D): 0.530 -0.524 -0.101 1.996 -0.641 -1.106 RESID 421 (I): -3.717 -0.030 -0.280 -0.159 -0.591 -0.191 RESID 422 (L): 6.556 -0.374 0.718 2.396 -0.148 0.295 RESID 423 (Q): -1.235 -0.464 1.870 2.174 -2.657 -0.009 RESID 424 (M): -1.406 -0.645 -0.322 2.666 -0.399 -0.198 RESID 425 (F): -5.049 -0.359 0.418 1.786 -1.911 -0.190 RESID 426 (M): 7.340 0.398 -1.552 -1.043 1.686 0.037 RESID 427 (P): ----- -0.216 0.031 1.074 -0.105 ----- RESID 428 (F): -7.972 -0.362 -1.717 -1.720 -2.279 -0.696 RESID 429 (G): 2.359 ----- -2.496 0.016 ----- 0.226 RESID 430 (N): 0.750 0.328 -1.866 -1.916 -1.900 1.345 RESID 431 (V): 8.865 -0.461 -1.226 -1.849 -0.621 -0.177 RESID 432 (I): 10.500 0.355 0.228 -1.377 0.725 -0.185 RESID 433 (S): -0.287 -0.139 -1.147 -0.577 -0.942 -0.709 RESID 434 (A): 1.090 -0.083 -1.043 0.251 -1.293 -0.008 RESID 435 (K): 0.093 -0.131 -0.363 -1.259 0.706 0.539 RESID 436 (V): 0.884 -0.604 -0.103 1.798 1.216 -0.263 RESID 437 (F): 6.585 -0.201 -0.996 3.074 1.811 -0.403 RESID 438 (I): 1.468 0.136 0.903 -0.864 -2.184 1.265 RESID 439 (D): 1.698 -0.048 -0.218 -0.615 1.585 -0.011 RESID 440 (K): 10.985 0.132 0.764 -0.674 1.604 0.407 RESID 441 (Q): 1.921 -0.228 1.500 1.548 -1.074 1.120 RESID 442 (T): -8.191 -0.002 0.886 -2.434 1.498 0.001 RESID 443 (N): 0.272 -0.084 -0.420 0.634 -0.311 0.226 RESID 444 (L): 2.744 0.248 0.552 -2.314 1.060 0.093 RESID 445 (S): 1.796 0.676 2.820 -1.008 1.990 0.738 RESID 446 (K): 4.469 0.555 -0.843 -0.714 -0.432 1.334 RESID 447 (C): -5.459 ----- -2.246 0.658 -2.053 1.442 RESID 448 (F): 0.267 0.590 -1.795 -1.252 1.060 0.845 RESID 449 (G): 0.830 ----- -2.418 1.113 ----- 0.423 RESID 450 (F): 5.997 0.178 -0.222 -1.434 2.501 0.519 RESID 451 (V): 5.769 -0.317 -3.735 -1.145 -0.272 -0.331 RESID 452 (S): -0.807 0.100 -1.369 -1.098 3.407 0.021 RESID 453 (Y): -2.490 0.877 -3.491 -3.461 3.467 0.608 RESID 454 (D): -8.543 0.106 0.395 -3.319 -1.235 -0.805 RESID 455 (N): 1.520 -0.036 -0.578 -1.016 1.011 -0.708 RESID 456 (P): ----- -0.378 -0.581 -0.803 0.317 ----- RESID 457 (V): 10.409 -0.712 2.807 2.479 -0.608 0.168 RESID 458 (S): 1.598 -0.786 -1.525 1.770 -3.255 0.101 RESID 459 (A): -5.011 -0.400 0.245 0.640 -0.901 -1.410 RESID 460 (Q): -1.482 -0.255 1.562 0.553 -0.795 -0.496 RESID 461 (A): 4.174 -0.371 2.407 2.095 -1.483 0.388 RESID 462 (A): 1.649 -1.391 1.163 1.731 -1.507 0.275 RESID 463 (I): 0.609 -0.589 1.477 2.686 0.051 0.284 RESID 464 (Q): 0.546 -0.491 2.549 2.405 -1.937 0.063 RESID 465 (A): -3.155 -0.293 2.435 1.027 1.304 -0.315 RESID 466 (M): -6.972 0.163 0.361 -2.910 -2.942 0.409 RESID 467 (N): -1.810 -0.086 0.326 1.347 -0.567 0.776 RESID 468 (G): 14.343 ----- -1.108 0.548 ----- 0.862 RESID 469 (F): 1.827 -0.451 -0.756 1.121 -0.058 0.499 RESID 470 (Q): 11.151 0.641 0.279 -1.232 0.367 0.078 RESID 471 (I): 3.327 0.084 0.261 -0.633 -0.711 -0.258 RESID 472 (G): 1.414 ----- 0.027 0.029 ----- 0.586 RESID 473 (M): 3.108 -0.295 -0.166 -0.490 -0.080 0.586 RESID 474 (K): -0.093 -0.203 0.136 -0.497 -0.390 -0.060 RESID 475 (R): 0.619 0.198 1.824 -0.666 -0.914 -0.075 RESID 476 (L): 2.514 0.169 1.009 0.610 0.117 0.576 RESID 477 (K): 3.546 0.705 -1.700 -0.341 2.161 -0.247 RESID 478 (V): 7.804 0.712 -1.077 -1.679 0.976 1.108 RESID 479 (Q): -2.115 0.311 -0.149 -1.005 0.998 0.775 RESID 480 (L): 1.774 -0.051 0.943 0.701 -0.911 0.607 RESID 481 (K): -0.206 0.076 -0.559 -1.062 1.748 -0.469 RESID 482 (R): 6.937 0.017 0.931 -0.273 0.880 0.736 RESID 483 (S): 2.710 0.047 0.632 -0.330 -0.509 1.055 RESID 484 (K): 1.882 -0.044 0.932 -0.636 0.603 -0.126 RESID 485 (N): 1.864 -0.016 -0.433 -0.173 -0.972 0.376 RESID 486 (D): 1.961 -0.121 -0.621 0.106 -2.075 -0.185 RESID 487 (S): 0.706 0.001 -1.287 -1.312 -0.303 -0.074 RESID 488 (K): 4.320 0.227 0.340 -2.106 1.988 0.289 RESID 489 (P): ----- -0.032 -0.136 0.320 -1.418 ----- DATA CS_STAT_INFO N RMS: 4.945 ppm Count: 90 Average Difference: -1.446 +/- 4.756 ppm DATA CS_STAT_INFO HA RMS: 0.416 ppm Count: 101 Average Difference: 0.063 +/- 0.414 ppm DATA CS_STAT_INFO C RMS: 1.384 ppm Count: 95 Average Difference: 0.202 +/- 1.376 ppm DATA CS_STAT_INFO CA RMS: 1.607 ppm Count: 95 Average Difference: 0.254 +/- 1.595 ppm DATA CS_STAT_INFO CB RMS: 1.645 ppm Count: 88 Average Difference: -0.025 +/- 1.654 ppm DATA CS_STAT_INFO HN RMS: 0.633 ppm Count: 90 Average Difference: -0.245 +/- 0.587 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 395 (S): N 115.500 115.500 114.886 0.614 RESID 395 (S): HA 4.300 4.300 4.073 0.227 RESID 395 (S): C 173.900 173.900 173.961 -0.061 RESID 395 (S): CA 57.900 57.900 59.504 -1.604 RESID 395 (S): CB 63.400 63.400 61.704 1.696 RESID 395 (S): H 8.200 8.200 8.429 -0.229 RESID 396 (H): N 123.500 123.500 117.085 6.415 RESID 396 (H): HA 4.560 4.560 4.605 -0.045 RESID 396 (H): C 174.100 174.100 174.880 -0.780 RESID 396 (H): CA 53.700 53.700 55.440 -1.740 RESID 396 (H): CB 32.200 32.200 30.114 2.086 RESID 396 (H): H 8.120 8.120 7.691 0.429 RESID 397 (M): N 121.200 121.200 118.397 2.803 RESID 397 (M): HA 4.320 4.320 4.117 0.203 RESID 397 (M): C 175.400 175.400 174.693 0.707 RESID 397 (M): CA 55.000 55.000 55.930 -0.930 RESID 397 (M): CB 32.500 32.500 32.194 0.306 RESID 397 (M): H 8.300 8.300 7.840 0.460 RESID 398 (Q): N 122.100 122.100 120.915 1.185 RESID 398 (Q): HA 4.190 4.190 4.424 -0.234 RESID 398 (Q): C 174.800 174.800 175.239 -0.439 RESID 398 (Q): CA 55.200 55.200 55.444 -0.244 RESID 398 (Q): CB 28.900 28.900 29.567 -0.667 RESID 398 (Q): H 8.540 8.540 8.508 0.032 RESID 399 (K): N 123.000 123.000 118.524 4.476 RESID 399 (K): HA 4.220 4.220 4.079 0.141 RESID 399 (K): C 174.800 174.800 174.631 0.169 RESID 399 (K): CA 55.600 55.600 57.637 -2.037 RESID 399 (K): CB 33.000 33.000 32.547 0.453 RESID 399 (K): H 8.180 8.180 8.407 -0.227 RESID 400 (E): N 122.000 122.000 117.185 4.815 RESID 400 (E): HA 4.430 4.430 4.731 -0.301 RESID 400 (E): C 176.400 176.400 175.580 0.820 RESID 400 (E): CA 55.400 55.400 55.220 0.180 RESID 400 (E): CB 31.400 31.400 32.074 -0.674 RESID 400 (E): H 8.350 8.350 8.292 0.058 RESID 401 (G): N 109.500 109.500 107.292 2.208 RESID 401 (G): C 171.500 171.500 174.509 -3.009 RESID 401 (G): CA 43.700 43.700 44.245 -0.545 RESID 401 (G): H 9.050 9.050 8.479 0.571 RESID 402 (P): HA 4.420 4.420 4.410 0.010 RESID 402 (P): C 173.900 173.900 176.841 -2.941 RESID 402 (P): CA 61.900 61.900 63.746 -1.846 RESID 402 (P): CB 32.200 32.200 32.899 -0.699 RESID 403 (E): N 119.600 119.600 116.266 3.334 RESID 403 (E): HA 3.960 3.960 4.409 -0.449 RESID 403 (E): C 177.300 177.300 176.241 1.059 RESID 403 (E): CA 58.100 58.100 56.430 1.670 RESID 403 (E): CB 29.000 29.000 30.856 -1.856 RESID 403 (E): H 8.420 8.420 8.132 0.288 RESID 404 (G): N 112.800 112.800 107.144 5.656 RESID 404 (G): C 173.300 173.300 173.333 -0.033 RESID 404 (G): CA 44.900 44.900 45.649 -0.749 RESID 404 (G): H 8.500 8.500 7.984 0.516 RESID 405 (A): N 120.000 120.000 123.983 -3.983 RESID 405 (A): HA 4.550 4.550 4.141 0.409 RESID 405 (A): C 174.100 174.100 175.782 -1.682 RESID 405 (A): CA 50.500 50.500 51.998 -1.498 RESID 405 (A): CB 20.800 20.800 16.992 3.808 RESID 405 (A): H 8.360 8.360 8.210 0.150 RESID 406 (N): N 115.500 115.500 117.289 -1.789 RESID 406 (N): HA 5.190 5.190 4.995 0.195 RESID 406 (N): C 172.900 172.900 174.490 -1.590 RESID 406 (N): CA 52.600 52.600 50.939 1.661 RESID 406 (N): CB 40.900 40.900 38.444 2.456 RESID 406 (N): H 7.690 7.690 7.993 -0.303 RESID 407 (L): N 123.400 123.400 121.050 2.350 RESID 407 (L): HA 4.960 4.960 4.012 0.948 RESID 407 (L): C 174.900 174.900 177.103 -2.203 RESID 407 (L): CA 53.100 53.100 55.930 -2.830 RESID 407 (L): CB 45.400 45.400 41.649 3.751 RESID 407 (L): H 9.290 9.290 7.577 1.713 RESID 408 (F): N 118.700 118.700 124.949 -6.249 RESID 408 (F): HA 5.300 5.300 4.625 0.675 RESID 408 (F): C 174.200 174.200 175.715 -1.515 RESID 408 (F): CA 56.300 56.300 57.560 -1.260 RESID 408 (F): CB 42.700 42.700 37.457 5.243 RESID 408 (F): H 9.150 9.150 8.256 0.894 RESID 409 (I): N 120.800 120.800 122.317 -1.517 RESID 409 (I): HA 4.970 4.970 4.241 0.729 RESID 409 (I): C 173.900 173.900 175.425 -1.525 RESID 409 (I): CA 59.000 59.000 61.792 -2.792 RESID 409 (I): CB 40.400 40.400 37.221 3.179 RESID 409 (I): H 8.380 8.380 7.986 0.394 RESID 410 (Y): N 123.200 123.200 123.930 -0.730 RESID 410 (Y): HA 4.940 4.940 4.926 0.014 RESID 410 (Y): C 174.300 174.300 175.592 -1.292 RESID 410 (Y): CA 56.200 56.200 57.120 -0.920 RESID 410 (Y): CB 40.800 40.800 39.272 1.528 RESID 410 (Y): H 9.440 9.440 8.246 1.194 RESID 411 (H): N 112.100 112.100 121.791 -9.691 RESID 411 (H): HA 4.450 4.450 4.515 -0.065 RESID 411 (H): C 173.300 173.300 174.784 -1.484 RESID 411 (H): CA 55.900 55.900 55.691 0.208 RESID 411 (H): CB 26.200 26.200 27.420 -1.220 RESID 411 (H): H 8.580 8.580 8.275 0.305 RESID 412 (L): N 115.100 115.100 123.932 -8.832 RESID 412 (L): HA 3.960 3.960 4.314 -0.354 RESID 412 (L): C 175.100 175.100 175.615 -0.515 RESID 412 (L): CA 52.400 52.400 53.849 -1.449 RESID 412 (L): CB 42.000 42.000 42.526 -0.526 RESID 412 (L): H 7.560 7.560 7.572 -0.012 RESID 413 (P): HA 4.270 4.270 4.319 -0.049 RESID 413 (P): C 177.600 177.600 177.107 0.493 RESID 413 (P): CA 62.300 62.300 63.233 -0.933 RESID 413 (P): CB 32.200 32.200 32.160 0.040 RESID 414 (Q): N 125.500 125.500 117.698 7.802 RESID 414 (Q): HA 4.080 4.080 4.176 -0.096 RESID 414 (Q): C 175.400 175.400 175.378 0.022 RESID 414 (Q): CA 57.000 57.000 57.698 -0.698 RESID 414 (Q): CB 28.500 28.500 28.551 -0.051 RESID 414 (Q): H 9.170 9.170 8.579 0.591 RESID 415 (E): N 115.300 115.300 117.850 -2.550 RESID 415 (E): HA 4.260 4.260 4.348 -0.088 RESID 415 (E): C 176.700 176.700 175.375 1.325 RESID 415 (E): CA 58.700 58.700 55.506 3.194 RESID 415 (E): CB 28.300 28.300 30.014 -1.714 RESID 415 (E): H 9.390 9.390 8.144 1.246 RESID 416 (F): N 121.700 121.700 117.434 4.266 RESID 416 (F): HA 4.610 4.610 5.175 -0.565 RESID 416 (F): C 176.400 176.400 175.941 0.459 RESID 416 (F): CA 57.400 57.400 55.769 1.631 RESID 416 (F): CB 38.700 38.700 42.431 -3.731 RESID 416 (F): H 7.610 7.610 7.334 0.276 RESID 417 (G): N 113.000 113.000 106.842 6.158 RESID 417 (G): C 174.300 174.300 173.107 1.193 RESID 417 (G): CA 42.900 42.900 46.309 -3.409 RESID 417 (G): H 9.740 9.740 9.558 0.182 RESID 418 (D): N 121.500 121.500 117.506 3.994 RESID 418 (D): HA 3.940 3.940 4.656 -0.716 RESID 418 (D): C 177.900 177.900 176.932 0.968 RESID 418 (D): CA 57.600 57.600 55.010 2.590 RESID 418 (D): CB 39.700 39.700 41.310 -1.610 RESID 418 (D): H 8.680 8.680 7.877 0.803 RESID 419 (Q): N 116.400 116.400 120.226 -3.826 RESID 419 (Q): HA 3.910 3.910 4.222 -0.312 RESID 419 (Q): C 177.600 177.600 175.518 2.082 RESID 419 (Q): CA 58.000 58.000 58.062 -0.062 RESID 419 (Q): CB 27.400 27.400 28.579 -1.179 RESID 419 (Q): H 8.780 8.780 8.567 0.213 RESID 420 (D): N 117.500 117.500 115.578 1.922 RESID 420 (D): HA 4.010 4.010 4.515 -0.505 RESID 420 (D): C 178.000 178.000 175.961 2.039 RESID 420 (D): CA 56.700 56.700 53.190 3.510 RESID 420 (D): CB 39.800 39.800 40.647 -0.847 RESID 420 (D): H 7.210 7.210 8.109 -0.899 RESID 421 (I): N 117.000 117.000 119.877 -2.877 RESID 421 (I): HA 4.080 4.080 3.981 0.099 RESID 421 (I): C 176.500 176.500 176.618 -0.118 RESID 421 (I): CA 64.000 64.000 62.937 1.063 RESID 421 (I): CB 37.300 37.300 38.128 -0.828 RESID 421 (I): H 7.610 7.610 7.686 -0.076 RESID 422 (L): N 123.200 123.200 121.477 1.723 RESID 422 (L): HA 3.760 3.760 4.071 -0.311 RESID 422 (L): C 177.800 177.800 177.856 -0.056 RESID 422 (L): CA 58.600 58.600 58.193 0.407 RESID 422 (L): CB 41.200 41.200 41.648 -0.448 RESID 422 (L): H 7.870 7.870 7.686 0.184 RESID 423 (Q): N 115.600 115.600 117.604 -2.004 RESID 423 (Q): HA 3.880 3.880 4.083 -0.203 RESID 423 (Q): C 177.800 177.800 176.148 1.652 RESID 423 (Q): CA 58.600 58.600 57.927 0.673 RESID 423 (Q): CB 27.900 27.900 28.175 -0.275 RESID 423 (Q): H 7.860 7.860 8.520 -0.660 RESID 424 (M): N 115.500 115.500 115.566 -0.066 RESID 424 (M): HA 3.910 3.910 4.404 -0.494 RESID 424 (M): C 175.500 175.500 175.005 0.495 RESID 424 (M): CA 57.800 57.800 54.341 3.459 RESID 424 (M): CB 34.300 34.300 32.937 1.363 RESID 424 (M): H 7.560 7.560 7.478 0.082 RESID 425 (F): N 112.300 112.300 114.799 -2.499 RESID 425 (F): HA 4.700 4.700 4.834 -0.134 RESID 425 (F): C 177.300 177.300 176.709 0.591 RESID 425 (F): CA 59.900 59.900 58.475 1.425 RESID 425 (F): CB 38.500 38.500 41.062 -2.562 RESID 425 (F): H 7.680 7.680 7.600 0.080 RESID 426 (M): N 127.400 127.400 120.913 6.487 RESID 426 (M): HA 4.630 4.630 4.273 0.357 RESID 426 (M): C 173.800 173.800 174.994 -1.194 RESID 426 (M): CA 59.100 59.100 59.550 -0.450 RESID 426 (M): CB 31.800 31.800 30.351 1.449 RESID 426 (M): H 8.540 8.540 8.198 0.342 RESID 427 (P): HA 4.010 4.010 4.265 -0.255 RESID 427 (P): C 176.800 176.800 176.483 0.317 RESID 427 (P): CA 65.200 65.200 63.838 1.362 RESID 427 (P): CB 30.600 30.600 31.461 -0.861 RESID 428 (F): N 110.000 110.000 118.192 -8.192 RESID 428 (F): HA 4.270 4.270 4.696 -0.426 RESID 428 (F): C 174.600 174.600 176.570 -1.970 RESID 428 (F): CA 57.700 57.700 59.362 -1.662 RESID 428 (F): CB 38.000 38.000 40.628 -2.628 RESID 428 (F): H 6.560 6.560 7.880 -1.320 RESID 429 (G): N 105.500 105.500 105.021 0.479 RESID 429 (G): C 170.100 170.100 171.698 -1.598 RESID 429 (G): CA 44.400 44.400 44.361 0.039 RESID 429 (G): H 7.650 7.650 7.654 -0.004 RESID 430 (N): N 117.400 117.400 117.126 0.274 RESID 430 (N): HA 4.630 4.630 4.607 0.023 RESID 430 (N): C 173.200 173.200 176.387 -3.187 RESID 430 (N): CA 52.600 52.600 53.415 -0.815 RESID 430 (N): CB 37.200 37.200 39.350 -2.150 RESID 430 (N): H 9.020 9.020 8.543 0.477 RESID 431 (V): N 128.000 128.000 122.393 5.607 RESID 431 (V): HA 3.750 3.750 4.172 -0.422 RESID 431 (V): C 176.400 176.400 176.642 -0.242 RESID 431 (V): CA 61.800 61.800 62.192 -0.392 RESID 431 (V): CB 31.900 31.900 32.084 -0.184 RESID 431 (V): H 8.480 8.480 8.459 0.021 RESID 432 (I): N 128.000 128.000 117.252 10.748 RESID 432 (I): HA 3.920 3.920 3.613 0.307 RESID 432 (I): C 176.100 176.100 175.360 0.740 RESID 432 (I): CA 62.500 62.500 64.617 -2.117 RESID 432 (I): CB 37.400 37.400 36.919 0.481 RESID 432 (I): H 8.840 8.840 8.461 0.379 RESID 433 (S): N 113.600 113.600 115.158 -1.558 RESID 433 (S): HA 4.440 4.440 4.663 -0.223 RESID 433 (S): C 171.000 171.000 172.177 -1.177 RESID 433 (S): CA 57.300 57.300 57.741 -0.441 RESID 433 (S): CB 65.200 65.200 66.523 -1.323 RESID 433 (S): H 7.280 7.280 8.297 -1.017 RESID 434 (A): N 125.700 125.700 125.968 -0.268 RESID 434 (A): HA 4.910 4.910 4.840 0.070 RESID 434 (A): C 174.600 174.600 176.240 -1.640 RESID 434 (A): CA 51.000 51.000 50.972 0.028 RESID 434 (A): CB 21.200 21.200 21.634 -0.434 RESID 434 (A): H 8.270 8.270 8.328 -0.058 RESID 435 (K): N 120.900 120.900 121.444 -0.544 RESID 435 (K): HA 4.470 4.470 4.620 -0.150 RESID 435 (K): C 173.800 173.800 173.973 -0.173 RESID 435 (K): CA 53.700 53.700 55.129 -1.429 RESID 435 (K): CB 36.400 36.400 35.761 0.639 RESID 435 (K): H 8.490 8.490 8.128 0.362 RESID 436 (V): N 122.200 122.200 118.975 3.225 RESID 436 (V): HA 3.920 3.920 4.426 -0.506 RESID 436 (V): C 175.100 175.100 174.720 0.380 RESID 436 (V): CA 63.600 63.600 61.928 1.673 RESID 436 (V): CB 33.500 33.500 34.797 -1.297 RESID 436 (V): H 8.390 8.390 8.326 0.064 RESID 437 (F): N 125.900 125.900 125.648 0.252 RESID 437 (F): HA 4.400 4.400 4.730 -0.330 RESID 437 (F): C 173.600 173.600 174.210 -0.610 RESID 437 (F): CA 57.700 57.700 57.597 0.103 RESID 437 (F): CB 39.000 39.000 39.792 -0.792 RESID 437 (F): H 8.250 8.250 8.563 -0.313 RESID 438 (I): N 121.900 121.900 113.562 8.338 RESID 438 (I): HA 4.460 4.460 4.891 -0.431 RESID 438 (I): C 175.700 175.700 173.955 1.745 RESID 438 (I): CA 58.300 58.300 58.813 -0.513 RESID 438 (I): CB 39.700 39.700 42.176 -2.476 RESID 438 (I): H 8.520 8.520 7.371 1.149 RESID 439 (D): N 126.500 126.500 119.470 7.030 RESID 439 (D): HA 4.580 4.580 4.843 -0.263 RESID 439 (D): C 176.300 176.300 175.493 0.807 RESID 439 (D): CA 53.600 53.600 52.806 0.794 RESID 439 (D): CB 42.300 42.300 42.617 -0.318 RESID 439 (D): H 8.730 8.730 8.327 0.403 RESID 440 (K): N 127.300 127.300 118.390 8.910 RESID 440 (K): HA 4.070 4.070 4.300 -0.230 RESID 440 (K): C 176.900 176.900 176.222 0.678 RESID 440 (K): CA 57.800 57.800 57.501 0.299 RESID 440 (K): CB 32.100 32.100 32.562 -0.463 RESID 440 (K): H 8.930 8.930 8.617 0.313 RESID 441 (Q): N 117.400 117.400 112.888 4.512 RESID 441 (Q): HA 4.230 4.230 4.536 -0.306 RESID 441 (Q): C 177.200 177.200 175.620 1.580 RESID 441 (Q): CA 57.600 57.600 56.461 1.139 RESID 441 (Q): CB 28.800 28.800 29.346 -0.546 RESID 441 (Q): H 8.650 8.650 8.731 -0.081 RESID 442 (T): N 107.300 107.300 114.262 -6.962 RESID 442 (T): HA 4.290 4.290 4.476 -0.186 RESID 442 (T): C 175.100 175.100 174.057 1.043 RESID 442 (T): CA 61.200 61.200 62.239 -1.039 RESID 442 (T): CB 70.300 70.300 69.380 0.920 RESID 442 (T): H 7.830 7.830 7.749 0.081 RESID 443 (N): N 117.300 117.300 118.367 -1.067 RESID 443 (N): HA 4.300 4.300 4.779 -0.479 RESID 443 (N): C 173.400 173.400 175.398 -1.998 RESID 443 (N): CA 54.300 54.300 52.986 1.314 RESID 443 (N): CB 37.600 37.600 39.176 -1.577 RESID 443 (N): H 8.470 8.470 8.274 0.196 RESID 444 (L): N 118.000 118.000 117.045 0.955 RESID 444 (L): HA 4.560 4.560 4.873 -0.313 RESID 444 (L): C 176.700 176.700 176.544 0.156 RESID 444 (L): CA 53.300 53.300 54.815 -1.515 RESID 444 (L): CB 43.500 43.500 40.983 2.517 RESID 444 (L): H 7.660 7.660 8.060 -0.400 RESID 445 (S): N 115.500 115.500 110.069 5.431 RESID 445 (S): HA 4.460 4.460 4.523 -0.063 RESID 445 (S): C 176.500 176.500 174.993 1.507 RESID 445 (S): CA 57.900 57.900 59.078 -1.179 RESID 445 (S): CB 63.500 63.500 63.465 0.035 RESID 445 (S): H 8.840 8.840 7.869 0.971 RESID 446 (K): N 125.200 125.200 119.177 6.023 RESID 446 (K): HA 4.500 4.500 4.534 -0.034 RESID 446 (K): C 176.100 176.100 175.289 0.811 RESID 446 (K): CA 56.300 56.300 56.344 -0.044 RESID 446 (K): CB 32.200 32.200 34.565 -2.365 RESID 446 (K): H 9.230 9.230 7.731 1.499 RESID 447 (C): N 113.000 113.000 117.348 -4.348 RESID 447 (C): C 172.500 172.500 172.529 -0.029 RESID 447 (C): CA 60.400 60.400 57.855 2.545 RESID 447 (C): CB 24.900 24.900 29.966 -5.066 RESID 447 (C): H 10.020 10.020 7.821 2.199 RESID 448 (F): N 115.200 115.200 118.198 -2.998 RESID 448 (F): HA 5.340 5.340 4.888 0.452 RESID 448 (F): C 172.400 172.400 174.027 -1.627 RESID 448 (F): CA 54.700 54.700 56.205 -1.504 RESID 448 (F): CB 42.000 42.000 40.860 1.140 RESID 448 (F): H 7.810 7.810 7.794 0.016 RESID 449 (G): N 107.700 107.700 107.347 0.353 RESID 449 (G): C 170.100 170.100 172.385 -2.285 RESID 449 (G): CA 45.200 45.200 44.569 0.631 RESID 449 (G): H 9.310 9.310 8.651 0.659 RESID 450 (F): N 119.900 119.900 114.226 5.674 RESID 450 (F): HA 5.430 5.430 5.418 0.012 RESID 450 (F): C 172.800 172.800 172.939 -0.139 RESID 450 (F): CA 55.000 55.000 56.865 -1.865 RESID 450 (F): CB 43.600 43.600 41.510 2.090 RESID 450 (F): H 8.760 8.760 8.328 0.432 RESID 451 (V): N 123.800 123.800 118.367 5.433 RESID 451 (V): HA 4.290 4.290 4.597 -0.307 RESID 451 (V): C 172.400 172.400 175.528 -3.128 RESID 451 (V): CA 59.800 59.800 60.686 -0.886 RESID 451 (V): CB 36.100 36.100 35.545 0.555 RESID 451 (V): H 7.930 7.930 8.340 -0.410 RESID 452 (S): N 119.600 119.600 126.225 -6.625 RESID 452 (S): HA 5.120 5.120 5.031 0.089 RESID 452 (S): C 173.200 173.200 173.625 -0.425 RESID 452 (S): CA 55.700 55.700 57.741 -2.041 RESID 452 (S): CB 66.100 66.100 61.830 4.270 RESID 452 (S): H 8.540 8.540 9.051 -0.511 RESID 453 (Y): N 121.400 121.400 125.728 -4.328 RESID 453 (Y): HA 5.380 5.380 4.560 0.820 RESID 453 (Y): C 173.600 173.600 176.425 -2.825 RESID 453 (Y): CA 56.500 56.500 57.135 -0.635 RESID 453 (Y): CB 42.200 42.200 36.717 5.483 RESID 453 (Y): H 8.380 8.380 7.719 0.661 RESID 454 (D): N 113.300 113.300 126.676 -13.376 RESID 454 (D): HA 4.490 4.490 4.240 0.250 RESID 454 (D): C 176.100 176.100 174.754 1.346 RESID 454 (D): CA 52.800 52.800 57.085 -4.285 RESID 454 (D): CB 40.400 40.400 40.749 -0.349 RESID 454 (D): H 7.860 7.860 8.555 -0.695 RESID 455 (N): N 113.800 113.800 113.921 -0.121 RESID 455 (N): HA 5.050 5.050 5.097 -0.047 RESID 455 (N): C 173.100 173.100 173.144 -0.044 RESID 455 (N): CA 50.700 50.700 52.096 -1.395 RESID 455 (N): CB 41.100 41.100 40.048 1.052 RESID 455 (N): H 7.200 7.200 8.171 -0.971 RESID 456 (P): HA 4.170 4.170 4.226 -0.056 RESID 456 (P): C 177.300 177.300 177.106 0.194 RESID 456 (P): CA 64.200 64.200 64.925 -0.725 RESID 456 (P): CB 32.300 32.300 31.861 0.439 RESID 457 (V): N 120.900 120.900 115.783 5.117 RESID 457 (V): HA 3.620 3.620 3.944 -0.324 RESID 457 (V): C 179.000 179.000 176.608 2.392 RESID 457 (V): CA 65.900 65.900 63.784 2.116 RESID 457 (V): CB 30.800 30.800 30.686 0.115 RESID 457 (V): H 8.120 8.120 7.878 0.242 RESID 458 (S): N 117.800 117.800 115.234 2.566 RESID 458 (S): HA 3.940 3.940 4.470 -0.530 RESID 458 (S): C 173.600 173.600 175.219 -1.619 RESID 458 (S): CA 61.100 61.100 59.263 1.837 RESID 458 (S): CB 62.400 62.400 64.075 -1.675 RESID 458 (S): H 7.830 7.830 8.000 -0.170 RESID 459 (A): N 120.000 120.000 124.968 -4.968 RESID 459 (A): HA 3.750 3.750 3.235 0.515 RESID 459 (A): C 178.100 178.100 178.145 -0.045 RESID 459 (A): CA 54.500 54.500 53.925 0.576 RESID 459 (A): CB 17.900 17.900 18.045 -0.145 RESID 459 (A): H 6.370 6.370 8.114 -1.744 RESID 460 (Q): N 116.100 116.100 118.941 -2.841 RESID 460 (Q): HA 3.830 3.830 4.045 -0.215 RESID 460 (Q): C 178.000 178.000 176.981 1.019 RESID 460 (Q): CA 58.500 58.500 57.729 0.771 RESID 460 (Q): CB 27.400 27.400 28.443 -1.043 RESID 460 (Q): H 7.710 7.710 7.906 -0.196 RESID 461 (A): N 122.800 122.800 120.794 2.006 RESID 461 (A): HA 3.960 3.960 4.254 -0.294 RESID 461 (A): C 179.500 179.500 178.164 1.336 RESID 461 (A): CA 54.500 54.500 53.576 0.924 RESID 461 (A): CB 17.500 17.500 19.088 -1.588 RESID 461 (A): H 7.880 7.880 7.480 0.400 RESID 462 (A): N 121.400 121.400 120.305 1.095 RESID 462 (A): HA 2.400 2.400 4.021 -1.621 RESID 462 (A): C 179.400 179.400 178.741 0.659 RESID 462 (A): CA 54.100 54.100 53.891 0.209 RESID 462 (A): CB 18.700 18.700 19.798 -1.098 RESID 462 (A): H 7.860 7.860 7.511 0.349 RESID 463 (I): N 118.600 118.600 115.559 3.041 RESID 463 (I): HA 3.240 3.240 3.910 -0.670 RESID 463 (I): C 177.500 177.500 176.058 1.442 RESID 463 (I): CA 66.000 66.000 63.048 2.952 RESID 463 (I): CB 38.300 38.300 38.028 0.272 RESID 463 (I): H 8.090 8.090 7.337 0.753 RESID 464 (Q): N 117.000 117.000 116.212 0.788 RESID 464 (Q): HA 3.870 3.870 4.432 -0.562 RESID 464 (Q): C 177.700 177.700 175.185 2.515 RESID 464 (Q): CA 58.200 58.200 55.841 2.359 RESID 464 (Q): CB 27.900 27.900 30.002 -2.102 RESID 464 (Q): H 7.780 7.780 7.492 0.288 RESID 465 (A): N 117.200 117.200 120.803 -3.603 RESID 465 (A): HA 4.230 4.230 4.459 -0.229 RESID 465 (A): C 179.200 179.200 176.427 2.773 RESID 465 (A): CA 53.800 53.800 53.049 0.751 RESID 465 (A): CB 21.100 21.100 20.706 0.394 RESID 465 (A): H 7.540 7.540 7.521 0.019 RESID 466 (M): N 110.800 110.800 117.686 -6.886 RESID 466 (M): HA 4.820 4.820 4.684 0.136 RESID 466 (M): C 177.600 177.600 175.055 2.545 RESID 466 (M): CA 53.300 53.300 55.331 -2.031 RESID 466 (M): CB 31.600 31.600 35.978 -4.378 RESID 466 (M): H 8.230 8.230 8.016 0.214 RESID 467 (N): N 119.100 119.100 118.716 0.384 RESID 467 (N): HA 4.490 4.490 4.611 -0.121 RESID 467 (N): C 176.300 176.300 176.753 -0.453 RESID 467 (N): CA 56.200 56.200 54.506 1.694 RESID 467 (N): CB 38.200 38.200 38.857 -0.657 RESID 467 (N): H 8.560 8.560 7.766 0.794 RESID 468 (G): N 117.900 117.900 112.799 5.101 RESID 468 (G): C 172.800 172.800 173.733 -0.933 RESID 468 (G): CA 45.300 45.300 45.612 -0.312 RESID 468 (G): H 8.930 8.930 8.490 0.440 RESID 469 (F): N 123.300 123.300 119.859 3.441 RESID 469 (F): HA 4.190 4.190 4.874 -0.684 RESID 469 (F): C 174.400 174.400 173.584 0.816 RESID 469 (F): CA 58.700 58.700 55.342 3.358 RESID 469 (F): CB 40.600 40.600 41.761 -1.161 RESID 469 (F): H 7.950 7.950 7.674 0.276 RESID 470 (Q): N 129.200 129.200 120.544 8.656 RESID 470 (Q): HA 4.590 4.590 4.275 0.315 RESID 470 (Q): C 174.100 174.100 173.552 0.548 RESID 470 (Q): CA 55.500 55.500 54.548 0.952 RESID 470 (Q): CB 28.800 28.800 31.570 -2.770 RESID 470 (Q): H 8.330 8.330 7.137 1.193 RESID 471 (I): N 126.300 126.300 124.423 1.877 RESID 471 (I): HA 4.170 4.170 4.176 -0.006 RESID 471 (I): C 175.400 175.400 174.884 0.516 RESID 471 (I): CA 59.600 59.600 60.447 -0.847 RESID 471 (I): CB 39.100 39.100 40.007 -0.907 RESID 471 (I): H 8.440 8.440 8.666 -0.226 RESID 472 (G): N 117.500 117.500 116.422 1.078 RESID 472 (G): C 174.700 174.700 174.287 0.413 RESID 472 (G): CA 46.500 46.500 45.548 0.952 RESID 472 (G): H 8.980 8.980 8.537 0.443 RESID 473 (M): N 124.100 124.100 119.595 4.505 RESID 473 (M): HA 4.380 4.380 4.421 -0.041 RESID 473 (M): C 175.700 175.700 176.126 -0.426 RESID 473 (M): CA 55.000 55.000 56.533 -1.533 RESID 473 (M): CB 32.900 32.900 32.340 0.561 RESID 473 (M): H 9.070 9.070 8.304 0.766 RESID 474 (K): N 118.700 118.700 118.018 0.682 RESID 474 (K): HA 4.480 4.480 4.656 -0.176 RESID 474 (K): C 174.300 174.300 174.354 -0.054 RESID 474 (K): CA 54.600 54.600 54.783 -0.183 RESID 474 (K): CB 35.100 35.100 35.440 -0.340 RESID 474 (K): H 7.770 7.770 7.334 0.436 RESID 475 (R): N 119.600 119.600 119.006 0.594 RESID 475 (R): HA 4.800 4.800 4.429 0.371 RESID 475 (R): C 175.700 175.700 175.118 0.582 RESID 475 (R): CA 54.000 54.000 55.432 -1.433 RESID 475 (R): CB 31.300 31.300 31.723 -0.423 RESID 475 (R): H 8.350 8.350 8.244 0.106 RESID 476 (L): N 123.500 123.500 121.105 2.395 RESID 476 (L): HA 4.430 4.430 4.609 -0.179 RESID 476 (L): C 177.600 177.600 174.901 2.699 RESID 476 (L): CA 55.500 55.500 53.480 2.020 RESID 476 (L): CB 42.800 42.800 44.848 -2.048 RESID 476 (L): H 9.130 9.130 8.718 0.412 RESID 477 (K): N 123.200 123.200 125.765 -2.565 RESID 477 (K): HA 5.160 5.160 4.792 0.368 RESID 477 (K): C 174.100 174.100 174.177 -0.077 RESID 477 (K): CA 54.500 54.500 55.141 -0.641 RESID 477 (K): CB 34.900 34.900 35.830 -0.929 RESID 477 (K): H 8.090 8.090 8.227 -0.137 RESID 478 (V): N 127.100 127.100 122.845 4.255 RESID 478 (V): HA 4.900 4.900 4.482 0.418 RESID 478 (V): C 173.700 173.700 173.937 -0.237 RESID 478 (V): CA 61.000 61.000 60.436 0.564 RESID 478 (V): CB 33.700 33.700 35.461 -1.761 RESID 478 (V): H 8.820 8.820 8.198 0.622 RESID 479 (Q): N 123.600 123.600 121.434 2.166 RESID 479 (Q): HA 4.810 4.810 4.746 0.064 RESID 479 (Q): C 173.600 173.600 174.161 -0.561 RESID 479 (Q): CA 53.200 53.200 54.355 -1.155 RESID 479 (Q): CB 33.500 33.500 32.454 1.046 RESID 479 (Q): H 9.130 9.130 8.431 0.699 RESID 480 (L): N 123.200 123.200 122.313 0.887 RESID 480 (L): HA 4.440 4.440 4.371 0.069 RESID 480 (L): C 177.100 177.100 176.751 0.349 RESID 480 (L): CA 54.600 54.600 54.397 0.203 RESID 480 (L): CB 42.400 42.400 42.811 -0.411 RESID 480 (L): H 8.840 8.840 8.382 0.458 RESID 481 (K): N 124.500 124.500 125.581 -1.081 RESID 481 (K): HA 4.310 4.310 4.430 -0.120 RESID 481 (K): C 175.200 175.200 175.915 -0.715 RESID 481 (K): CA 56.700 56.700 57.892 -1.192 RESID 481 (K): CB 33.100 33.100 31.341 1.758 RESID 481 (K): H 8.400 8.400 8.540 -0.140 RESID 482 (R): N 126.600 126.600 119.914 6.686 RESID 482 (R): HA 4.350 4.350 4.366 -0.016 RESID 482 (R): C 175.800 175.800 174.623 1.177 RESID 482 (R): CA 55.600 55.600 55.740 -0.140 RESID 482 (R): CB 31.100 31.100 31.468 -0.367 RESID 482 (R): H 8.770 8.770 8.799 -0.029 RESID 483 (S): N 118.100 118.100 113.496 4.604 RESID 483 (S): HA 4.400 4.400 4.680 -0.280 RESID 483 (S): C 174.200 174.200 172.548 1.652 RESID 483 (S): CA 58.000 58.000 57.408 0.592 RESID 483 (S): CB 63.500 63.500 65.981 -2.481 RESID 483 (S): H 8.610 8.610 7.215 1.395 RESID 484 (K): N 123.000 123.000 118.870 4.130 RESID 484 (K): HA 4.210 4.210 4.712 -0.502 RESID 484 (K): C 175.900 175.900 175.579 0.321 RESID 484 (K): CA 56.300 56.300 57.612 -1.312 RESID 484 (K): CB 32.500 32.500 34.937 -2.437 RESID 484 (K): H 8.560 8.560 9.018 -0.458 RESID 485 (N): N 119.600 119.600 116.777 2.823 RESID 485 (N): HA 4.600 4.600 4.865 -0.265 RESID 485 (N): C 174.400 174.400 173.629 0.771 RESID 485 (N): CA 52.900 52.900 53.068 -0.168 RESID 485 (N): CB 38.400 38.400 39.255 -0.855 RESID 485 (N): H 8.560 8.560 8.100 0.460 RESID 486 (D): N 121.100 121.100 119.954 1.146 RESID 486 (D): HA 4.520 4.520 4.728 -0.208 RESID 486 (D): C 175.700 175.700 176.024 -0.324 RESID 486 (D): CA 54.000 54.000 54.342 -0.342 RESID 486 (D): CB 40.800 40.800 41.761 -0.961 RESID 486 (D): H 8.250 8.250 8.212 0.038 RESID 487 (S): N 115.400 115.400 115.701 -0.301 RESID 487 (S): HA 4.310 4.310 4.695 -0.385 RESID 487 (S): C 172.800 172.800 174.948 -2.148 RESID 487 (S): CA 57.700 57.700 57.766 -0.066 RESID 487 (S): CB 63.600 63.600 64.857 -1.257 RESID 487 (S): H 8.090 8.090 8.448 -0.358 RESID 488 (K): N 122.300 122.300 120.487 1.813 RESID 488 (K): HA 4.050 4.050 4.737 -0.687 RESID 488 (K): C 174.500 174.500 174.797 -0.297 RESID 488 (K): CA 54.000 54.000 54.070 -0.070 RESID 488 (K): CB 32.400 32.400 31.215 1.185 RESID 488 (K): H 8.090 8.090 8.219 -0.129 RESID 489 (P): HA 4.280 4.280 4.477 -0.197 RESID 489 (P): C 175.000 175.000 175.904 -0.904 RESID 489 (P): CA 63.200 63.200 62.982 0.218 RESID 489 (P): CB 31.100 31.100 32.131 -1.031 N HA C CA CB H RESID 396 (H): 6.415 -0.045 -0.780 -1.740 2.086 0.429 RESID 397 (M): 2.803 0.203 0.707 -0.930 0.306 0.460 RESID 398 (Q): 1.185 -0.234 -0.439 -0.244 -0.667 0.032 RESID 399 (K): 4.476 0.141 0.169 -2.037 0.453 -0.227 RESID 400 (E): 4.815 -0.301 0.820 0.180 -0.674 0.058 RESID 401 (G): 2.208 ----- -3.009 -0.545 ----- 0.571 RESID 402 (P): ----- 0.010 -2.941 -1.846 -0.699 ----- RESID 403 (E): 3.334 -0.449 1.059 1.670 -1.856 0.288 RESID 404 (G): 5.656 ----- -0.033 -0.749 ----- 0.516 RESID 405 (A): -3.983 0.409 -1.682 -1.498 3.808 0.150 RESID 406 (N): -1.789 0.195 -1.590 1.661 2.456 -0.303 RESID 407 (L): 2.350 0.948 -2.203 -2.830 3.751 1.713 RESID 408 (F): -6.249 0.675 -1.515 -1.260 5.243 0.894 RESID 409 (I): -1.517 0.729 -1.525 -2.792 3.179 0.394 RESID 410 (Y): -0.730 0.014 -1.292 -0.920 1.528 1.194 RESID 411 (H): -9.691 -0.065 -1.484 0.208 -1.220 0.305 RESID 412 (L): -8.832 -0.354 -0.515 -1.449 -0.526 -0.012 RESID 413 (P): ----- -0.049 0.493 -0.933 0.040 ----- RESID 414 (Q): 7.802 -0.096 0.022 -0.698 -0.051 0.591 RESID 415 (E): -2.550 -0.088 1.325 3.194 -1.714 1.246 RESID 416 (F): 4.266 -0.565 0.459 1.631 -3.731 0.276 RESID 417 (G): 6.158 ----- 1.193 -3.409 ----- 0.182 RESID 418 (D): 3.994 -0.716 0.968 2.590 -1.610 0.803 RESID 419 (Q): -3.826 -0.312 2.082 -0.062 -1.179 0.213 RESID 420 (D): 1.922 -0.505 2.039 3.510 -0.847 -0.899 RESID 421 (I): -2.877 0.099 -0.118 1.063 -0.828 -0.076 RESID 422 (L): 1.723 -0.311 -0.056 0.407 -0.448 0.184 RESID 423 (Q): -2.004 -0.203 1.652 0.673 -0.275 -0.660 RESID 424 (M): -0.066 -0.494 0.495 3.459 1.363 0.082 RESID 425 (F): -2.499 -0.134 0.591 1.425 -2.562 0.080 RESID 426 (M): 6.487 0.357 -1.194 -0.450 1.449 0.342 RESID 427 (P): ----- -0.255 0.317 1.362 -0.861 ----- RESID 428 (F): -8.192 -0.426 -1.970 -1.662 -2.628 -1.320 RESID 429 (G): 0.479 ----- -1.598 0.039 ----- -0.004 RESID 430 (N): 0.274 0.023 -3.187 -0.815 -2.150 0.477 RESID 431 (V): 5.607 -0.422 -0.242 -0.392 -0.184 0.021 RESID 432 (I): 10.748 0.307 0.740 -2.117 0.481 0.379 RESID 433 (S): -1.558 -0.223 -1.177 -0.441 -1.323 -1.017 RESID 434 (A): -0.268 0.070 -1.640 0.028 -0.434 -0.058 RESID 435 (K): -0.544 -0.150 -0.173 -1.429 0.639 0.362 RESID 436 (V): 3.225 -0.506 0.380 1.673 -1.297 0.064 RESID 437 (F): 0.252 -0.330 -0.610 0.103 -0.792 -0.313 RESID 438 (I): 8.338 -0.431 1.745 -0.513 -2.476 1.149 RESID 439 (D): 7.030 -0.263 0.807 0.794 -0.318 0.403 RESID 440 (K): 8.910 -0.230 0.678 0.299 -0.463 0.313 RESID 441 (Q): 4.512 -0.306 1.580 1.139 -0.546 -0.081 RESID 442 (T): -6.962 -0.186 1.043 -1.039 0.920 0.081 RESID 443 (N): -1.067 -0.479 -1.998 1.314 -1.577 0.196 RESID 444 (L): 0.955 -0.313 0.156 -1.515 2.517 -0.400 RESID 445 (S): 5.431 -0.063 1.507 -1.179 0.035 0.971 RESID 446 (K): 6.023 -0.034 0.811 -0.044 -2.365 1.499 RESID 447 (C): -4.348 ----- -0.029 2.545 -5.066 2.199 RESID 448 (F): -2.998 0.452 -1.627 -1.504 1.140 0.016 RESID 449 (G): 0.353 ----- -2.285 0.631 ----- 0.659 RESID 450 (F): 5.674 0.012 -0.139 -1.865 2.090 0.432 RESID 451 (V): 5.433 -0.307 -3.128 -0.886 0.555 -0.410 RESID 452 (S): -6.625 0.089 -0.425 -2.041 4.270 -0.511 RESID 453 (Y): -4.328 0.820 -2.825 -0.635 5.483 0.661 RESID 454 (D): -13.376 0.250 1.346 -4.285 -0.349 -0.695 RESID 455 (N): -0.121 -0.047 -0.044 -1.395 1.052 -0.971 RESID 456 (P): ----- -0.056 0.194 -0.725 0.439 ----- RESID 457 (V): 5.117 -0.324 2.392 2.116 0.115 0.242 RESID 458 (S): 2.566 -0.530 -1.619 1.837 -1.675 -0.170 RESID 459 (A): -4.968 0.515 -0.045 0.576 -0.145 -1.744 RESID 460 (Q): -2.841 -0.215 1.019 0.771 -1.043 -0.196 RESID 461 (A): 2.006 -0.294 1.336 0.924 -1.588 0.400 RESID 462 (A): 1.095 -1.621 0.659 0.209 -1.098 0.349 RESID 463 (I): 3.041 -0.670 1.442 2.952 0.272 0.753 RESID 464 (Q): 0.788 -0.562 2.515 2.359 -2.102 0.288 RESID 465 (A): -3.603 -0.229 2.773 0.751 0.394 0.019 RESID 466 (M): -6.886 0.136 2.545 -2.031 -4.378 0.214 RESID 467 (N): 0.384 -0.121 -0.453 1.694 -0.657 0.794 RESID 468 (G): 5.101 ----- -0.933 -0.312 ----- 0.440 RESID 469 (F): 3.441 -0.684 0.816 3.358 -1.161 0.276 RESID 470 (Q): 8.656 0.315 0.548 0.952 -2.770 1.193 RESID 471 (I): 1.877 -0.006 0.516 -0.847 -0.907 -0.226 RESID 472 (G): 1.078 ----- 0.413 0.952 ----- 0.443 RESID 473 (M): 4.505 -0.041 -0.426 -1.533 0.561 0.766 RESID 474 (K): 0.682 -0.176 -0.054 -0.183 -0.340 0.436 RESID 475 (R): 0.594 0.371 0.582 -1.433 -0.423 0.106 RESID 476 (L): 2.395 -0.179 2.699 2.020 -2.048 0.412 RESID 477 (K): -2.565 0.368 -0.077 -0.641 -0.929 -0.137 RESID 478 (V): 4.255 0.418 -0.237 0.564 -1.761 0.622 RESID 479 (Q): 2.166 0.064 -0.561 -1.155 1.046 0.699 RESID 480 (L): 0.887 0.069 0.349 0.203 -0.411 0.458 RESID 481 (K): -1.081 -0.120 -0.715 -1.192 1.758 -0.140 RESID 482 (R): 6.686 -0.016 1.177 -0.140 -0.367 -0.029 RESID 483 (S): 4.604 -0.280 1.652 0.592 -2.481 1.395 RESID 484 (K): 4.130 -0.502 0.321 -1.312 -2.437 -0.458 RESID 485 (N): 2.823 -0.265 0.771 -0.168 -0.855 0.460 RESID 486 (D): 1.146 -0.208 -0.324 -0.342 -0.961 0.038 RESID 487 (S): -0.301 -0.385 -2.148 -0.066 -1.257 -0.358 RESID 488 (K): 1.813 -0.687 -0.297 -0.070 1.185 -0.129 RESID 489 (P): ----- -0.197 -0.904 0.218 -1.031 ----- DATA CS_STAT_INFO N RMS: 4.604 ppm Count: 90 Average Difference: -1.023 +/- 4.515 ppm DATA CS_STAT_INFO HA RMS: 0.406 ppm Count: 101 Average Difference: 0.097 +/- 0.397 ppm DATA CS_STAT_INFO C RMS: 1.368 ppm Count: 95 Average Difference: 0.026 +/- 1.375 ppm DATA CS_STAT_INFO CA RMS: 1.543 ppm Count: 95 Average Difference: 0.076 +/- 1.550 ppm DATA CS_STAT_INFO CB RMS: 1.892 ppm Count: 88 Average Difference: 0.253 +/- 1.886 ppm DATA CS_STAT_INFO HN RMS: 0.652 ppm Count: 90 Average Difference: -0.221 +/- 0.617 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 395 (S): N 115.500 115.500 115.729 -0.229 RESID 395 (S): HA 4.300 4.300 3.996 0.304 RESID 395 (S): C 173.900 173.900 173.500 0.400 RESID 395 (S): CA 57.900 57.900 58.811 -0.911 RESID 395 (S): CB 63.400 63.400 63.075 0.325 RESID 395 (S): H 8.200 8.200 8.360 -0.160 RESID 396 (H): N 123.500 123.500 116.650 6.850 RESID 396 (H): HA 4.560 4.560 4.456 0.104 RESID 396 (H): C 174.100 174.100 174.200 -0.100 RESID 396 (H): CA 53.700 53.700 57.142 -3.442 RESID 396 (H): CB 32.200 32.200 28.540 3.660 RESID 396 (H): H 8.120 8.120 7.988 0.132 RESID 397 (M): N 121.200 121.200 114.387 6.813 RESID 397 (M): HA 4.320 4.320 4.781 -0.461 RESID 397 (M): C 175.400 175.400 175.292 0.108 RESID 397 (M): CA 55.000 55.000 54.741 0.259 RESID 397 (M): CB 32.500 32.500 34.341 -1.841 RESID 397 (M): H 8.300 8.300 7.529 0.771 RESID 398 (Q): N 122.100 122.100 121.208 0.892 RESID 398 (Q): HA 4.190 4.190 4.398 -0.208 RESID 398 (Q): C 174.800 174.800 176.335 -1.535 RESID 398 (Q): CA 55.200 55.200 56.330 -1.130 RESID 398 (Q): CB 28.900 28.900 29.354 -0.454 RESID 398 (Q): H 8.540 8.540 8.400 0.140 RESID 399 (K): N 123.000 123.000 120.210 2.790 RESID 399 (K): HA 4.220 4.220 4.504 -0.284 RESID 399 (K): C 174.800 174.800 176.473 -1.673 RESID 399 (K): CA 55.600 55.600 56.623 -1.023 RESID 399 (K): CB 33.000 33.000 32.379 0.621 RESID 399 (K): H 8.180 8.180 8.662 -0.482 RESID 400 (E): N 122.000 122.000 118.864 3.136 RESID 400 (E): HA 4.430 4.430 4.830 -0.400 RESID 400 (E): C 176.400 176.400 175.227 1.173 RESID 400 (E): CA 55.400 55.400 55.465 -0.065 RESID 400 (E): CB 31.400 31.400 30.404 0.996 RESID 400 (E): H 8.350 8.350 8.207 0.143 RESID 401 (G): N 109.500 109.500 107.904 1.596 RESID 401 (G): C 171.500 171.500 173.150 -1.650 RESID 401 (G): CA 43.700 43.700 44.361 -0.661 RESID 401 (G): H 9.050 9.050 7.747 1.303 RESID 402 (P): HA 4.420 4.420 4.506 -0.086 RESID 402 (P): C 173.900 173.900 176.501 -2.601 RESID 402 (P): CA 61.900 61.900 64.213 -2.313 RESID 402 (P): CB 32.200 32.200 32.214 -0.014 RESID 403 (E): N 119.600 119.600 119.208 0.392 RESID 403 (E): HA 3.960 3.960 4.481 -0.521 RESID 403 (E): C 177.300 177.300 176.834 0.466 RESID 403 (E): CA 58.100 58.100 56.799 1.301 RESID 403 (E): CB 29.000 29.000 30.672 -1.672 RESID 403 (E): H 8.420 8.420 7.773 0.647 RESID 404 (G): N 112.800 112.800 107.512 5.288 RESID 404 (G): C 173.300 173.300 174.222 -0.922 RESID 404 (G): CA 44.900 44.900 45.493 -0.593 RESID 404 (G): H 8.500 8.500 8.498 0.002 RESID 405 (A): N 120.000 120.000 123.631 -3.631 RESID 405 (A): HA 4.550 4.550 4.235 0.315 RESID 405 (A): C 174.100 174.100 175.735 -1.635 RESID 405 (A): CA 50.500 50.500 51.860 -1.360 RESID 405 (A): CB 20.800 20.800 16.910 3.890 RESID 405 (A): H 8.360 8.360 8.206 0.154 RESID 406 (N): N 115.500 115.500 116.916 -1.416 RESID 406 (N): HA 5.190 5.190 5.441 -0.251 RESID 406 (N): C 172.900 172.900 175.125 -2.225 RESID 406 (N): CA 52.600 52.600 51.953 0.646 RESID 406 (N): CB 40.900 40.900 38.936 1.964 RESID 406 (N): H 7.690 7.690 8.089 -0.399 RESID 407 (L): N 123.400 123.400 120.535 2.865 RESID 407 (L): HA 4.960 4.960 4.361 0.599 RESID 407 (L): C 174.900 174.900 177.552 -2.652 RESID 407 (L): CA 53.100 53.100 56.448 -3.348 RESID 407 (L): CB 45.400 45.400 42.174 3.226 RESID 407 (L): H 9.290 9.290 7.574 1.716 RESID 408 (F): N 118.700 118.700 119.812 -1.112 RESID 408 (F): HA 5.300 5.300 4.832 0.468 RESID 408 (F): C 174.200 174.200 175.769 -1.569 RESID 408 (F): CA 56.300 56.300 56.745 -0.445 RESID 408 (F): CB 42.700 42.700 39.506 3.194 RESID 408 (F): H 9.150 9.150 8.321 0.829 RESID 409 (I): N 120.800 120.800 121.401 -0.601 RESID 409 (I): HA 4.970 4.970 3.932 1.038 RESID 409 (I): C 173.900 173.900 174.855 -0.955 RESID 409 (I): CA 59.000 59.000 62.289 -3.289 RESID 409 (I): CB 40.400 40.400 37.248 3.152 RESID 409 (I): H 8.380 8.380 7.617 0.763 RESID 410 (Y): N 123.200 123.200 122.625 0.575 RESID 410 (Y): HA 4.940 4.940 4.592 0.348 RESID 410 (Y): C 174.300 174.300 175.590 -1.290 RESID 410 (Y): CA 56.200 56.200 58.494 -2.294 RESID 410 (Y): CB 40.800 40.800 38.224 2.576 RESID 410 (Y): H 9.440 9.440 8.118 1.322 RESID 411 (H): N 112.100 112.100 119.534 -7.434 RESID 411 (H): HA 4.450 4.450 4.119 0.331 RESID 411 (H): C 173.300 173.300 175.153 -1.853 RESID 411 (H): CA 55.900 55.900 57.947 -2.047 RESID 411 (H): CB 26.200 26.200 29.373 -3.173 RESID 411 (H): H 8.580 8.580 7.585 0.995 RESID 412 (L): N 115.100 115.100 120.298 -5.198 RESID 412 (L): HA 3.960 3.960 4.100 -0.140 RESID 412 (L): C 175.100 175.100 175.178 -0.078 RESID 412 (L): CA 52.400 52.400 54.021 -1.621 RESID 412 (L): CB 42.000 42.000 42.156 -0.156 RESID 412 (L): H 7.560 7.560 8.048 -0.488 RESID 413 (P): HA 4.270 4.270 4.467 -0.197 RESID 413 (P): C 177.600 177.600 176.925 0.675 RESID 413 (P): CA 62.300 62.300 63.182 -0.882 RESID 413 (P): CB 32.200 32.200 32.396 -0.196 RESID 414 (Q): N 125.500 125.500 116.701 8.799 RESID 414 (Q): HA 4.080 4.080 4.247 -0.167 RESID 414 (Q): C 175.400 175.400 175.559 -0.159 RESID 414 (Q): CA 57.000 57.000 57.027 -0.027 RESID 414 (Q): CB 28.500 28.500 29.044 -0.544 RESID 414 (Q): H 9.170 9.170 8.493 0.677 RESID 415 (E): N 115.300 115.300 118.386 -3.086 RESID 415 (E): HA 4.260 4.260 4.767 -0.507 RESID 415 (E): C 176.700 176.700 175.316 1.384 RESID 415 (E): CA 58.700 58.700 55.505 3.195 RESID 415 (E): CB 28.300 28.300 31.930 -3.630 RESID 415 (E): H 9.390 9.390 7.748 1.642 RESID 416 (F): N 121.700 121.700 115.706 5.994 RESID 416 (F): HA 4.610 4.610 4.407 0.203 RESID 416 (F): C 176.400 176.400 175.582 0.818 RESID 416 (F): CA 57.400 57.400 59.030 -1.630 RESID 416 (F): CB 38.700 38.700 38.593 0.108 RESID 416 (F): H 7.610 7.610 7.875 -0.265 RESID 417 (G): N 113.000 113.000 107.226 5.774 RESID 417 (G): C 174.300 174.300 173.302 0.998 RESID 417 (G): CA 42.900 42.900 45.288 -2.388 RESID 417 (G): H 9.740 9.740 8.391 1.349 RESID 418 (D): N 121.500 121.500 118.079 3.421 RESID 418 (D): HA 3.940 3.940 4.462 -0.522 RESID 418 (D): C 177.900 177.900 175.180 2.720 RESID 418 (D): CA 57.600 57.600 54.747 2.853 RESID 418 (D): CB 39.700 39.700 40.579 -0.879 RESID 418 (D): H 8.680 8.680 8.789 -0.109 RESID 419 (Q): N 116.400 116.400 113.475 2.925 RESID 419 (Q): HA 3.910 3.910 4.524 -0.614 RESID 419 (Q): C 177.600 177.600 174.974 2.626 RESID 419 (Q): CA 58.000 58.000 55.528 2.472 RESID 419 (Q): CB 27.400 27.400 28.994 -1.594 RESID 419 (Q): H 8.780 8.780 7.928 0.852 RESID 420 (D): N 117.500 117.500 119.691 -2.191 RESID 420 (D): HA 4.010 4.010 4.764 -0.754 RESID 420 (D): C 178.000 178.000 177.488 0.512 RESID 420 (D): CA 56.700 56.700 54.414 2.286 RESID 420 (D): CB 39.800 39.800 42.850 -3.050 RESID 420 (D): H 7.210 7.210 7.821 -0.611 RESID 421 (I): N 117.000 117.000 122.294 -5.294 RESID 421 (I): HA 4.080 4.080 4.342 -0.262 RESID 421 (I): C 176.500 176.500 177.348 -0.848 RESID 421 (I): CA 64.000 64.000 65.171 -1.171 RESID 421 (I): CB 37.300 37.300 38.442 -1.142 RESID 421 (I): H 7.610 7.610 8.653 -1.043 RESID 422 (L): N 123.200 123.200 117.010 6.190 RESID 422 (L): HA 3.760 3.760 4.181 -0.421 RESID 422 (L): C 177.800 177.800 176.579 1.221 RESID 422 (L): CA 58.600 58.600 57.123 1.477 RESID 422 (L): CB 41.200 41.200 41.655 -0.455 RESID 422 (L): H 7.870 7.870 8.266 -0.396 RESID 423 (Q): N 115.600 115.600 115.397 0.203 RESID 423 (Q): HA 3.880 3.880 4.440 -0.560 RESID 423 (Q): C 177.800 177.800 175.506 2.294 RESID 423 (Q): CA 58.600 58.600 56.016 2.584 RESID 423 (Q): CB 27.900 27.900 29.531 -1.631 RESID 423 (Q): H 7.860 7.860 7.460 0.400 RESID 424 (M): N 115.500 115.500 117.552 -2.052 RESID 424 (M): HA 3.910 3.910 4.584 -0.674 RESID 424 (M): C 175.500 175.500 175.280 0.220 RESID 424 (M): CA 57.800 57.800 56.087 1.714 RESID 424 (M): CB 34.300 34.300 35.189 -0.889 RESID 424 (M): H 7.560 7.560 7.967 -0.407 RESID 425 (F): N 112.300 112.300 119.516 -7.216 RESID 425 (F): HA 4.700 4.700 5.170 -0.470 RESID 425 (F): C 177.300 177.300 176.592 0.708 RESID 425 (F): CA 59.900 59.900 58.770 1.130 RESID 425 (F): CB 38.500 38.500 39.932 -1.432 RESID 425 (F): H 7.680 7.680 8.511 -0.831 RESID 426 (M): N 127.400 127.400 119.917 7.483 RESID 426 (M): HA 4.630 4.630 4.303 0.327 RESID 426 (M): C 173.800 173.800 175.484 -1.684 RESID 426 (M): CA 59.100 59.100 60.087 -0.987 RESID 426 (M): CB 31.800 31.800 30.170 1.630 RESID 426 (M): H 8.540 8.540 8.485 0.055 RESID 427 (P): HA 4.010 4.010 4.262 -0.252 RESID 427 (P): C 176.800 176.800 176.874 -0.074 RESID 427 (P): CA 65.200 65.200 64.238 0.962 RESID 427 (P): CB 30.600 30.600 30.815 -0.215 RESID 428 (F): N 110.000 110.000 118.332 -8.332 RESID 428 (F): HA 4.270 4.270 4.574 -0.304 RESID 428 (F): C 174.600 174.600 176.381 -1.781 RESID 428 (F): CA 57.700 57.700 60.101 -2.401 RESID 428 (F): CB 38.000 38.000 40.080 -2.080 RESID 428 (F): H 6.560 6.560 7.399 -0.839 RESID 429 (G): N 105.500 105.500 102.714 2.786 RESID 429 (G): C 170.100 170.100 172.613 -2.513 RESID 429 (G): CA 44.400 44.400 43.934 0.466 RESID 429 (G): H 7.650 7.650 7.705 -0.055 RESID 430 (N): N 117.400 117.400 116.529 0.871 RESID 430 (N): HA 4.630 4.630 4.354 0.276 RESID 430 (N): C 173.200 173.200 175.186 -1.986 RESID 430 (N): CA 52.600 52.600 54.473 -1.873 RESID 430 (N): CB 37.200 37.200 39.115 -1.915 RESID 430 (N): H 9.020 9.020 7.628 1.392 RESID 431 (V): N 128.000 128.000 119.271 8.729 RESID 431 (V): HA 3.750 3.750 4.254 -0.504 RESID 431 (V): C 176.400 176.400 177.757 -1.357 RESID 431 (V): CA 61.800 61.800 63.926 -2.126 RESID 431 (V): CB 31.900 31.900 32.480 -0.580 RESID 431 (V): H 8.480 8.480 8.748 -0.268 RESID 432 (I): N 128.000 128.000 116.154 11.846 RESID 432 (I): HA 3.920 3.920 3.713 0.207 RESID 432 (I): C 176.100 176.100 175.414 0.686 RESID 432 (I): CA 62.500 62.500 64.341 -1.841 RESID 432 (I): CB 37.400 37.400 36.537 0.863 RESID 432 (I): H 8.840 8.840 8.601 0.239 RESID 433 (S): N 113.600 113.600 115.324 -1.724 RESID 433 (S): HA 4.440 4.440 4.610 -0.170 RESID 433 (S): C 171.000 171.000 171.972 -0.972 RESID 433 (S): CA 57.300 57.300 57.592 -0.292 RESID 433 (S): CB 65.200 65.200 66.219 -1.019 RESID 433 (S): H 7.280 7.280 8.164 -0.884 RESID 434 (A): N 125.700 125.700 124.971 0.729 RESID 434 (A): HA 4.910 4.910 5.044 -0.134 RESID 434 (A): C 174.600 174.600 175.585 -0.985 RESID 434 (A): CA 51.000 51.000 51.026 -0.027 RESID 434 (A): CB 21.200 21.200 22.163 -0.963 RESID 434 (A): H 8.270 8.270 8.449 -0.179 RESID 435 (K): N 120.900 120.900 121.639 -0.739 RESID 435 (K): HA 4.470 4.470 4.640 -0.170 RESID 435 (K): C 173.800 173.800 174.800 -1.000 RESID 435 (K): CA 53.700 53.700 55.401 -1.701 RESID 435 (K): CB 36.400 36.400 35.014 1.386 RESID 435 (K): H 8.490 8.490 8.068 0.422 RESID 436 (V): N 122.200 122.200 118.538 3.662 RESID 436 (V): HA 3.920 3.920 4.299 -0.379 RESID 436 (V): C 175.100 175.100 175.096 0.004 RESID 436 (V): CA 63.600 63.600 62.024 1.576 RESID 436 (V): CB 33.500 33.500 33.160 0.340 RESID 436 (V): H 8.390 8.390 8.503 -0.113 RESID 437 (F): N 125.900 125.900 118.686 7.214 RESID 437 (F): HA 4.400 4.400 4.251 0.149 RESID 437 (F): C 173.600 173.600 173.917 -0.317 RESID 437 (F): CA 57.700 57.700 59.328 -1.629 RESID 437 (F): CB 39.000 39.000 37.693 1.307 RESID 437 (F): H 8.250 8.250 8.037 0.213 RESID 438 (I): N 121.900 121.900 116.774 5.126 RESID 438 (I): HA 4.460 4.460 4.588 -0.128 RESID 438 (I): C 175.700 175.700 174.787 0.913 RESID 438 (I): CA 58.300 58.300 60.411 -2.111 RESID 438 (I): CB 39.700 39.700 38.522 1.178 RESID 438 (I): H 8.520 8.520 7.745 0.775 RESID 439 (D): N 126.500 126.500 120.316 6.184 RESID 439 (D): HA 4.580 4.580 4.301 0.279 RESID 439 (D): C 176.300 176.300 175.558 0.742 RESID 439 (D): CA 53.600 53.600 56.397 -2.797 RESID 439 (D): CB 42.300 42.300 40.712 1.588 RESID 439 (D): H 8.730 8.730 8.201 0.529 RESID 440 (K): N 127.300 127.300 119.160 8.140 RESID 440 (K): HA 4.070 4.070 4.429 -0.359 RESID 440 (K): C 176.900 176.900 176.718 0.182 RESID 440 (K): CA 57.800 57.800 57.283 0.517 RESID 440 (K): CB 32.100 32.100 33.446 -1.346 RESID 440 (K): H 8.930 8.930 8.516 0.414 RESID 441 (Q): N 117.400 117.400 115.693 1.707 RESID 441 (Q): HA 4.230 4.230 4.518 -0.288 RESID 441 (Q): C 177.200 177.200 176.679 0.521 RESID 441 (Q): CA 57.600 57.600 56.230 1.370 RESID 441 (Q): CB 28.800 28.800 29.894 -1.094 RESID 441 (Q): H 8.650 8.650 8.072 0.578 RESID 442 (T): N 107.300 107.300 113.685 -6.385 RESID 442 (T): HA 4.290 4.290 4.191 0.099 RESID 442 (T): C 175.100 175.100 175.474 -0.374 RESID 442 (T): CA 61.200 61.200 62.591 -1.391 RESID 442 (T): CB 70.300 70.300 68.966 1.334 RESID 442 (T): H 7.830 7.830 8.070 -0.240 RESID 443 (N): N 117.300 117.300 119.073 -1.773 RESID 443 (N): HA 4.300 4.300 4.351 -0.051 RESID 443 (N): C 173.400 173.400 174.563 -1.163 RESID 443 (N): CA 54.300 54.300 53.984 0.316 RESID 443 (N): CB 37.600 37.600 37.353 0.247 RESID 443 (N): H 8.470 8.470 8.094 0.376 RESID 444 (L): N 118.000 118.000 114.840 3.160 RESID 444 (L): HA 4.560 4.560 4.429 0.131 RESID 444 (L): C 176.700 176.700 177.418 -0.718 RESID 444 (L): CA 53.300 53.300 55.200 -1.900 RESID 444 (L): CB 43.500 43.500 42.362 1.138 RESID 444 (L): H 7.660 7.660 7.523 0.137 RESID 445 (S): N 115.500 115.500 115.194 0.306 RESID 445 (S): HA 4.460 4.460 3.884 0.576 RESID 445 (S): C 176.500 176.500 174.004 2.496 RESID 445 (S): CA 57.900 57.900 59.446 -1.546 RESID 445 (S): CB 63.500 63.500 62.556 0.944 RESID 445 (S): H 8.840 8.840 8.461 0.379 RESID 446 (K): N 125.200 125.200 120.923 4.277 RESID 446 (K): HA 4.500 4.500 4.275 0.225 RESID 446 (K): C 176.100 176.100 175.770 0.330 RESID 446 (K): CA 56.300 56.300 55.714 0.586 RESID 446 (K): CB 32.200 32.200 33.969 -1.769 RESID 446 (K): H 9.230 9.230 7.999 1.231 RESID 447 (C): N 113.000 113.000 118.557 -5.557 RESID 447 (C): C 172.500 172.500 173.500 -1.000 RESID 447 (C): CA 60.400 60.400 57.959 2.441 RESID 447 (C): CB 24.900 24.900 28.759 -3.859 RESID 447 (C): H 10.020 10.020 6.849 3.171 RESID 448 (F): N 115.200 115.200 121.375 -6.175 RESID 448 (F): HA 5.340 5.340 4.546 0.794 RESID 448 (F): C 172.400 172.400 176.409 -4.009 RESID 448 (F): CA 54.700 54.700 56.654 -1.954 RESID 448 (F): CB 42.000 42.000 39.354 2.646 RESID 448 (F): H 7.810 7.810 7.808 0.002 RESID 449 (G): N 107.700 107.700 106.937 0.763 RESID 449 (G): C 170.100 170.100 172.505 -2.405 RESID 449 (G): CA 45.200 45.200 45.270 -0.070 RESID 449 (G): H 9.310 9.310 8.338 0.972 RESID 450 (F): N 119.900 119.900 114.869 5.031 RESID 450 (F): HA 5.430 5.430 4.967 0.463 RESID 450 (F): C 172.800 172.800 172.876 -0.076 RESID 450 (F): CA 55.000 55.000 56.521 -1.521 RESID 450 (F): CB 43.600 43.600 40.604 2.996 RESID 450 (F): H 8.760 8.760 8.213 0.547 RESID 451 (V): N 123.800 123.800 118.277 5.523 RESID 451 (V): HA 4.290 4.290 4.553 -0.263 RESID 451 (V): C 172.400 172.400 176.310 -3.910 RESID 451 (V): CA 59.800 59.800 61.150 -1.350 RESID 451 (V): CB 36.100 36.100 35.742 0.358 RESID 451 (V): H 7.930 7.930 8.410 -0.480 RESID 452 (S): N 119.600 119.600 123.213 -3.613 RESID 452 (S): HA 5.120 5.120 4.944 0.176 RESID 452 (S): C 173.200 173.200 173.820 -0.620 RESID 452 (S): CA 55.700 55.700 57.798 -2.098 RESID 452 (S): CB 66.100 66.100 62.382 3.718 RESID 452 (S): H 8.540 8.540 8.545 -0.005 RESID 453 (Y): N 121.400 121.400 123.043 -1.643 RESID 453 (Y): HA 5.380 5.380 4.561 0.819 RESID 453 (Y): C 173.600 173.600 177.138 -3.538 RESID 453 (Y): CA 56.500 56.500 59.806 -3.305 RESID 453 (Y): CB 42.200 42.200 38.680 3.520 RESID 453 (Y): H 8.380 8.380 7.963 0.417 RESID 454 (D): N 113.300 113.300 122.725 -9.425 RESID 454 (D): HA 4.490 4.490 4.439 0.051 RESID 454 (D): C 176.100 176.100 175.514 0.586 RESID 454 (D): CA 52.800 52.800 56.003 -3.203 RESID 454 (D): CB 40.400 40.400 41.593 -1.194 RESID 454 (D): H 7.860 7.860 8.704 -0.844 RESID 455 (N): N 113.800 113.800 112.587 1.213 RESID 455 (N): HA 5.050 5.050 5.122 -0.072 RESID 455 (N): C 173.100 173.100 173.288 -0.188 RESID 455 (N): CA 50.700 50.700 51.596 -0.896 RESID 455 (N): CB 41.100 41.100 40.535 0.565 RESID 455 (N): H 7.200 7.200 7.875 -0.675 RESID 456 (P): HA 4.170 4.170 4.524 -0.354 RESID 456 (P): C 177.300 177.300 177.629 -0.329 RESID 456 (P): CA 64.200 64.200 64.975 -0.775 RESID 456 (P): CB 32.300 32.300 32.102 0.198 RESID 457 (V): N 120.900 120.900 108.966 11.934 RESID 457 (V): HA 3.620 3.620 4.457 -0.837 RESID 457 (V): C 179.000 179.000 176.304 2.696 RESID 457 (V): CA 65.900 65.900 63.020 2.880 RESID 457 (V): CB 30.800 30.800 31.938 -1.138 RESID 457 (V): H 8.120 8.120 7.933 0.187 RESID 458 (S): N 117.800 117.800 116.391 1.409 RESID 458 (S): HA 3.940 3.940 4.658 -0.718 RESID 458 (S): C 173.600 173.600 175.542 -1.942 RESID 458 (S): CA 61.100 61.100 60.084 1.016 RESID 458 (S): CB 62.400 62.400 64.944 -2.544 RESID 458 (S): H 7.830 7.830 7.676 0.154 RESID 459 (A): N 120.000 120.000 125.578 -5.578 RESID 459 (A): HA 3.750 3.750 4.034 -0.284 RESID 459 (A): C 178.100 178.100 177.735 0.365 RESID 459 (A): CA 54.500 54.500 53.824 0.676 RESID 459 (A): CB 17.900 17.900 18.191 -0.291 RESID 459 (A): H 6.370 6.370 7.838 -1.468 RESID 460 (Q): N 116.100 116.100 118.644 -2.544 RESID 460 (Q): HA 3.830 3.830 4.055 -0.225 RESID 460 (Q): C 178.000 178.000 176.857 1.143 RESID 460 (Q): CA 58.500 58.500 58.298 0.202 RESID 460 (Q): CB 27.400 27.400 28.531 -1.131 RESID 460 (Q): H 7.710 7.710 8.328 -0.618 RESID 461 (A): N 122.800 122.800 118.384 4.416 RESID 461 (A): HA 3.960 3.960 4.334 -0.374 RESID 461 (A): C 179.500 179.500 177.378 2.122 RESID 461 (A): CA 54.500 54.500 52.692 1.808 RESID 461 (A): CB 17.500 17.500 19.151 -1.651 RESID 461 (A): H 7.880 7.880 7.372 0.508 RESID 462 (A): N 121.400 121.400 119.425 1.975 RESID 462 (A): HA 2.400 2.400 3.632 -1.232 RESID 462 (A): C 179.400 179.400 177.604 1.796 RESID 462 (A): CA 54.100 54.100 51.988 2.112 RESID 462 (A): CB 18.700 18.700 20.543 -1.843 RESID 462 (A): H 7.860 7.860 7.470 0.390 RESID 463 (I): N 118.600 118.600 117.760 0.840 RESID 463 (I): HA 3.240 3.240 3.808 -0.568 RESID 463 (I): C 177.500 177.500 176.100 1.400 RESID 463 (I): CA 66.000 66.000 63.292 2.708 RESID 463 (I): CB 38.300 38.300 38.362 -0.062 RESID 463 (I): H 8.090 8.090 8.069 0.021 RESID 464 (Q): N 117.000 117.000 115.534 1.466 RESID 464 (Q): HA 3.870 3.870 4.562 -0.692 RESID 464 (Q): C 177.700 177.700 175.330 2.370 RESID 464 (Q): CA 58.200 58.200 55.382 2.818 RESID 464 (Q): CB 27.900 27.900 29.693 -1.793 RESID 464 (Q): H 7.780 7.780 7.758 0.022 RESID 465 (A): N 117.200 117.200 121.049 -3.849 RESID 465 (A): HA 4.230 4.230 4.456 -0.226 RESID 465 (A): C 179.200 179.200 176.864 2.336 RESID 465 (A): CA 53.800 53.800 52.960 0.840 RESID 465 (A): CB 21.100 21.100 20.062 1.038 RESID 465 (A): H 7.540 7.540 7.181 0.359 RESID 466 (M): N 110.800 110.800 116.260 -5.460 RESID 466 (M): HA 4.820 4.820 4.801 0.019 RESID 466 (M): C 177.600 177.600 175.923 1.677 RESID 466 (M): CA 53.300 53.300 55.179 -1.879 RESID 466 (M): CB 31.600 31.600 34.030 -2.430 RESID 466 (M): H 8.230 8.230 7.699 0.531 RESID 467 (N): N 119.100 119.100 118.304 0.796 RESID 467 (N): HA 4.490 4.490 4.614 -0.124 RESID 467 (N): C 176.300 176.300 176.118 0.182 RESID 467 (N): CA 56.200 56.200 54.144 2.056 RESID 467 (N): CB 38.200 38.200 38.020 0.180 RESID 467 (N): H 8.560 8.560 8.025 0.535 RESID 468 (G): N 117.900 117.900 105.976 11.924 RESID 468 (G): C 172.800 172.800 173.882 -1.082 RESID 468 (G): CA 45.300 45.300 45.088 0.212 RESID 468 (G): H 8.930 8.930 7.935 0.995 RESID 469 (F): N 123.300 123.300 121.817 1.483 RESID 469 (F): HA 4.190 4.190 4.647 -0.457 RESID 469 (F): C 174.400 174.400 175.239 -0.839 RESID 469 (F): CA 58.700 58.700 57.558 1.142 RESID 469 (F): CB 40.600 40.600 40.535 0.065 RESID 469 (F): H 7.950 7.950 7.478 0.472 RESID 470 (Q): N 129.200 129.200 119.112 10.088 RESID 470 (Q): HA 4.590 4.590 4.016 0.574 RESID 470 (Q): C 174.100 174.100 173.889 0.211 RESID 470 (Q): CA 55.500 55.500 56.578 -1.078 RESID 470 (Q): CB 28.800 28.800 27.995 0.805 RESID 470 (Q): H 8.330 8.330 8.333 -0.003 RESID 471 (I): N 126.300 126.300 122.329 3.971 RESID 471 (I): HA 4.170 4.170 4.202 -0.032 RESID 471 (I): C 175.400 175.400 175.745 -0.345 RESID 471 (I): CA 59.600 59.600 60.095 -0.495 RESID 471 (I): CB 39.100 39.100 40.084 -0.984 RESID 471 (I): H 8.440 8.440 8.739 -0.299 RESID 472 (G): N 117.500 117.500 116.208 1.292 RESID 472 (G): C 174.700 174.700 175.398 -0.698 RESID 472 (G): CA 46.500 46.500 45.433 1.067 RESID 472 (G): H 8.980 8.980 8.721 0.259 RESID 473 (M): N 124.100 124.100 112.450 11.650 RESID 473 (M): HA 4.380 4.380 4.000 0.380 RESID 473 (M): C 175.700 175.700 174.950 0.750 RESID 473 (M): CA 55.000 55.000 56.967 -1.967 RESID 473 (M): CB 32.900 32.900 30.234 2.666 RESID 473 (M): H 9.070 9.070 8.440 0.630 RESID 474 (K): N 118.700 118.700 116.931 1.769 RESID 474 (K): HA 4.480 4.480 4.532 -0.052 RESID 474 (K): C 174.300 174.300 174.050 0.250 RESID 474 (K): CA 54.600 54.600 55.308 -0.708 RESID 474 (K): CB 35.100 35.100 35.785 -0.685 RESID 474 (K): H 7.770 7.770 7.620 0.150 RESID 475 (R): N 119.600 119.600 119.174 0.426 RESID 475 (R): HA 4.800 4.800 4.467 0.333 RESID 475 (R): C 175.700 175.700 174.944 0.756 RESID 475 (R): CA 54.000 54.000 54.908 -0.908 RESID 475 (R): CB 31.300 31.300 31.152 0.147 RESID 475 (R): H 8.350 8.350 7.971 0.379 RESID 476 (L): N 123.500 123.500 120.096 3.404 RESID 476 (L): HA 4.430 4.430 4.218 0.212 RESID 476 (L): C 177.600 177.600 177.476 0.124 RESID 476 (L): CA 55.500 55.500 56.410 -0.910 RESID 476 (L): CB 42.800 42.800 42.200 0.600 RESID 476 (L): H 9.130 9.130 8.458 0.672 RESID 477 (K): N 123.200 123.200 114.936 8.264 RESID 477 (K): HA 5.160 5.160 3.800 1.360 RESID 477 (K): C 174.100 174.100 174.656 -0.556 RESID 477 (K): CA 54.500 54.500 56.130 -1.630 RESID 477 (K): CB 34.900 34.900 30.772 4.128 RESID 477 (K): H 8.090 8.090 8.212 -0.122 RESID 478 (V): N 127.100 127.100 117.515 9.585 RESID 478 (V): HA 4.900 4.900 4.216 0.684 RESID 478 (V): C 173.700 173.700 174.779 -1.079 RESID 478 (V): CA 61.000 61.000 62.628 -1.628 RESID 478 (V): CB 33.700 33.700 32.673 1.026 RESID 478 (V): H 8.820 8.820 7.857 0.963 RESID 479 (Q): N 123.600 123.600 122.950 0.650 RESID 479 (Q): HA 4.810 4.810 4.499 0.311 RESID 479 (Q): C 173.600 173.600 173.700 -0.100 RESID 479 (Q): CA 53.200 53.200 54.053 -0.853 RESID 479 (Q): CB 33.500 33.500 32.372 1.128 RESID 479 (Q): H 9.130 9.130 8.514 0.616 RESID 480 (L): N 123.200 123.200 121.512 1.688 RESID 480 (L): HA 4.440 4.440 4.466 -0.026 RESID 480 (L): C 177.100 177.100 177.259 -0.159 RESID 480 (L): CA 54.600 54.600 54.309 0.291 RESID 480 (L): CB 42.400 42.400 43.599 -1.198 RESID 480 (L): H 8.840 8.840 8.279 0.561 RESID 481 (K): N 124.500 124.500 125.175 -0.675 RESID 481 (K): HA 4.310 4.310 4.061 0.249 RESID 481 (K): C 175.200 175.200 178.314 -3.114 RESID 481 (K): CA 56.700 56.700 58.617 -1.917 RESID 481 (K): CB 33.100 33.100 31.404 1.696 RESID 481 (K): H 8.400 8.400 8.544 -0.144 RESID 482 (R): N 126.600 126.600 118.478 8.122 RESID 482 (R): HA 4.350 4.350 3.936 0.414 RESID 482 (R): C 175.800 175.800 176.262 -0.462 RESID 482 (R): CA 55.600 55.600 58.377 -2.777 RESID 482 (R): CB 31.100 31.100 28.590 2.510 RESID 482 (R): H 8.770 8.770 8.386 0.384 RESID 483 (S): N 118.100 118.100 114.275 3.825 RESID 483 (S): HA 4.400 4.400 4.520 -0.120 RESID 483 (S): C 174.200 174.200 174.421 -0.221 RESID 483 (S): CA 58.000 58.000 58.614 -0.614 RESID 483 (S): CB 63.500 63.500 65.832 -2.332 RESID 483 (S): H 8.610 8.610 7.950 0.660 RESID 484 (K): N 123.000 123.000 122.334 0.666 RESID 484 (K): HA 4.210 4.210 3.860 0.350 RESID 484 (K): C 175.900 175.900 174.496 1.404 RESID 484 (K): CA 56.300 56.300 57.340 -1.040 RESID 484 (K): CB 32.500 32.500 31.313 1.187 RESID 484 (K): H 8.560 8.560 8.439 0.121 RESID 485 (N): N 119.600 119.600 116.292 3.308 RESID 485 (N): HA 4.600 4.600 4.828 -0.228 RESID 485 (N): C 174.400 174.400 173.652 0.748 RESID 485 (N): CA 52.900 52.900 52.397 0.503 RESID 485 (N): CB 38.400 38.400 40.527 -2.127 RESID 485 (N): H 8.560 8.560 7.896 0.664 RESID 486 (D): N 121.100 121.100 119.566 1.534 RESID 486 (D): HA 4.520 4.520 4.740 -0.220 RESID 486 (D): C 175.700 175.700 174.655 1.045 RESID 486 (D): CA 54.000 54.000 53.333 0.667 RESID 486 (D): CB 40.800 40.800 42.642 -1.842 RESID 486 (D): H 8.250 8.250 8.316 -0.066 RESID 487 (S): N 115.400 115.400 116.090 -0.690 RESID 487 (S): HA 4.310 4.310 4.610 -0.300 RESID 487 (S): C 172.800 172.800 172.890 -0.090 RESID 487 (S): CA 57.700 57.700 57.629 0.071 RESID 487 (S): CB 63.600 63.600 66.326 -2.726 RESID 487 (S): H 8.090 8.090 8.295 -0.205 RESID 488 (K): N 122.300 122.300 121.852 0.448 RESID 488 (K): HA 4.050 4.050 4.600 -0.550 RESID 488 (K): C 174.500 174.500 174.192 0.308 RESID 488 (K): CA 54.000 54.000 52.410 1.590 RESID 488 (K): CB 32.400 32.400 32.559 -0.159 RESID 488 (K): H 8.090 8.090 8.399 -0.309 RESID 489 (P): HA 4.280 4.280 4.345 -0.065 RESID 489 (P): C 175.000 175.000 175.134 -0.134 RESID 489 (P): CA 63.200 63.200 62.433 0.767 RESID 489 (P): CB 31.100 31.100 32.247 -1.147 N HA C CA CB H RESID 396 (H): 6.850 0.104 -0.100 -3.442 3.660 0.132 RESID 397 (M): 6.813 -0.461 0.108 0.259 -1.841 0.771 RESID 398 (Q): 0.892 -0.208 -1.535 -1.130 -0.454 0.140 RESID 399 (K): 2.790 -0.284 -1.673 -1.023 0.621 -0.482 RESID 400 (E): 3.136 -0.400 1.173 -0.065 0.996 0.143 RESID 401 (G): 1.596 ----- -1.650 -0.661 ----- 1.303 RESID 402 (P): ----- -0.086 -2.601 -2.313 -0.014 ----- RESID 403 (E): 0.392 -0.521 0.466 1.301 -1.672 0.647 RESID 404 (G): 5.288 ----- -0.922 -0.593 ----- 0.002 RESID 405 (A): -3.631 0.315 -1.635 -1.360 3.890 0.154 RESID 406 (N): -1.416 -0.251 -2.225 0.646 1.964 -0.399 RESID 407 (L): 2.865 0.599 -2.652 -3.348 3.226 1.716 RESID 408 (F): -1.112 0.468 -1.569 -0.445 3.194 0.829 RESID 409 (I): -0.601 1.038 -0.955 -3.289 3.152 0.763 RESID 410 (Y): 0.575 0.348 -1.290 -2.294 2.576 1.322 RESID 411 (H): -7.434 0.331 -1.853 -2.047 -3.173 0.995 RESID 412 (L): -5.198 -0.140 -0.078 -1.621 -0.156 -0.488 RESID 413 (P): ----- -0.197 0.675 -0.882 -0.196 ----- RESID 414 (Q): 8.799 -0.167 -0.159 -0.027 -0.544 0.677 RESID 415 (E): -3.086 -0.507 1.384 3.195 -3.630 1.642 RESID 416 (F): 5.994 0.203 0.818 -1.630 0.108 -0.265 RESID 417 (G): 5.774 ----- 0.998 -2.388 ----- 1.349 RESID 418 (D): 3.421 -0.522 2.720 2.853 -0.879 -0.109 RESID 419 (Q): 2.925 -0.614 2.626 2.472 -1.594 0.852 RESID 420 (D): -2.191 -0.754 0.512 2.286 -3.050 -0.611 RESID 421 (I): -5.294 -0.262 -0.848 -1.171 -1.142 -1.043 RESID 422 (L): 6.190 -0.421 1.221 1.477 -0.455 -0.396 RESID 423 (Q): 0.203 -0.560 2.294 2.584 -1.631 0.400 RESID 424 (M): -2.052 -0.674 0.220 1.714 -0.889 -0.407 RESID 425 (F): -7.216 -0.470 0.708 1.130 -1.432 -0.831 RESID 426 (M): 7.483 0.327 -1.684 -0.987 1.630 0.055 RESID 427 (P): ----- -0.252 -0.074 0.962 -0.215 ----- RESID 428 (F): -8.332 -0.304 -1.781 -2.401 -2.080 -0.839 RESID 429 (G): 2.786 ----- -2.513 0.466 ----- -0.055 RESID 430 (N): 0.871 0.276 -1.986 -1.873 -1.915 1.392 RESID 431 (V): 8.729 -0.504 -1.357 -2.126 -0.580 -0.268 RESID 432 (I): 11.846 0.207 0.686 -1.841 0.863 0.239 RESID 433 (S): -1.724 -0.170 -0.972 -0.292 -1.019 -0.884 RESID 434 (A): 0.729 -0.134 -0.985 -0.027 -0.963 -0.179 RESID 435 (K): -0.739 -0.170 -1.000 -1.701 1.386 0.422 RESID 436 (V): 3.662 -0.379 0.004 1.576 0.340 -0.113 RESID 437 (F): 7.214 0.149 -0.317 -1.629 1.307 0.213 RESID 438 (I): 5.126 -0.128 0.913 -2.111 1.178 0.775 RESID 439 (D): 6.184 0.279 0.742 -2.797 1.588 0.529 RESID 440 (K): 8.140 -0.359 0.182 0.517 -1.346 0.414 RESID 441 (Q): 1.707 -0.288 0.521 1.370 -1.094 0.578 RESID 442 (T): -6.385 0.099 -0.374 -1.391 1.334 -0.240 RESID 443 (N): -1.773 -0.051 -1.163 0.316 0.247 0.376 RESID 444 (L): 3.160 0.131 -0.718 -1.900 1.138 0.137 RESID 445 (S): 0.306 0.576 2.496 -1.546 0.944 0.379 RESID 446 (K): 4.277 0.225 0.330 0.586 -1.769 1.231 RESID 447 (C): -5.557 ----- -1.000 2.441 -3.859 3.171 RESID 448 (F): -6.175 0.794 -4.009 -1.954 2.646 0.002 RESID 449 (G): 0.763 ----- -2.405 -0.070 ----- 0.972 RESID 450 (F): 5.031 0.463 -0.076 -1.521 2.996 0.547 RESID 451 (V): 5.523 -0.263 -3.910 -1.350 0.358 -0.480 RESID 452 (S): -3.613 0.176 -0.620 -2.098 3.718 -0.005 RESID 453 (Y): -1.643 0.819 -3.538 -3.305 3.520 0.417 RESID 454 (D): -9.425 0.051 0.586 -3.203 -1.194 -0.844 RESID 455 (N): 1.213 -0.072 -0.188 -0.896 0.565 -0.675 RESID 456 (P): ----- -0.354 -0.329 -0.775 0.198 ----- RESID 457 (V): 11.934 -0.837 2.696 2.880 -1.138 0.187 RESID 458 (S): 1.409 -0.718 -1.942 1.016 -2.544 0.154 RESID 459 (A): -5.578 -0.284 0.365 0.676 -0.291 -1.468 RESID 460 (Q): -2.544 -0.225 1.143 0.202 -1.131 -0.618 RESID 461 (A): 4.416 -0.374 2.122 1.808 -1.651 0.508 RESID 462 (A): 1.975 -1.232 1.796 2.112 -1.843 0.390 RESID 463 (I): 0.840 -0.568 1.400 2.708 -0.062 0.021 RESID 464 (Q): 1.466 -0.692 2.370 2.818 -1.793 0.022 RESID 465 (A): -3.849 -0.226 2.336 0.840 1.038 0.359 RESID 466 (M): -5.460 0.019 1.677 -1.879 -2.430 0.531 RESID 467 (N): 0.796 -0.124 0.182 2.056 0.180 0.535 RESID 468 (G): 11.924 ----- -1.082 0.212 ----- 0.995 RESID 469 (F): 1.483 -0.457 -0.839 1.142 0.065 0.472 RESID 470 (Q): 10.088 0.574 0.211 -1.078 0.805 -0.003 RESID 471 (I): 3.971 -0.032 -0.345 -0.495 -0.984 -0.299 RESID 472 (G): 1.292 ----- -0.698 1.067 ----- 0.259 RESID 473 (M): 11.650 0.380 0.750 -1.967 2.666 0.630 RESID 474 (K): 1.769 -0.052 0.250 -0.708 -0.685 0.150 RESID 475 (R): 0.426 0.333 0.756 -0.908 0.147 0.379 RESID 476 (L): 3.404 0.212 0.124 -0.910 0.600 0.672 RESID 477 (K): 8.264 1.360 -0.556 -1.630 4.128 -0.122 RESID 478 (V): 9.585 0.684 -1.079 -1.628 1.026 0.963 RESID 479 (Q): 0.650 0.311 -0.100 -0.853 1.128 0.616 RESID 480 (L): 1.688 -0.026 -0.159 0.291 -1.198 0.561 RESID 481 (K): -0.675 0.249 -3.114 -1.917 1.696 -0.144 RESID 482 (R): 8.122 0.414 -0.462 -2.777 2.510 0.384 RESID 483 (S): 3.825 -0.120 -0.221 -0.614 -2.332 0.660 RESID 484 (K): 0.666 0.350 1.404 -1.040 1.187 0.121 RESID 485 (N): 3.308 -0.228 0.748 0.503 -2.127 0.664 RESID 486 (D): 1.534 -0.220 1.045 0.667 -1.842 -0.066 RESID 487 (S): -0.690 -0.300 -0.090 0.071 -2.726 -0.205 RESID 488 (K): 0.448 -0.550 0.308 1.590 -0.159 -0.309 RESID 489 (P): ----- -0.065 -0.134 0.767 -1.147 ----- DATA CS_STAT_INFO N RMS: 5.097 ppm Count: 90 Average Difference: -1.695 +/- 4.834 ppm DATA CS_STAT_INFO HA RMS: 0.436 ppm Count: 101 Average Difference: 0.052 +/- 0.435 ppm DATA CS_STAT_INFO C RMS: 1.470 ppm Count: 95 Average Difference: 0.201 +/- 1.464 ppm DATA CS_STAT_INFO CA RMS: 1.710 ppm Count: 95 Average Difference: 0.371 +/- 1.678 ppm DATA CS_STAT_INFO CB RMS: 1.846 ppm Count: 88 Average Difference: -0.022 +/- 1.856 ppm DATA CS_STAT_INFO HN RMS: 0.728 ppm Count: 90 Average Difference: -0.255 +/- 0.686 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 395 (S): N 115.500 115.500 113.696 1.804 RESID 395 (S): HA 4.300 4.300 4.512 -0.212 RESID 395 (S): C 173.900 173.900 173.613 0.287 RESID 395 (S): CA 57.900 57.900 57.398 0.502 RESID 395 (S): CB 63.400 63.400 65.151 -1.752 RESID 395 (S): H 8.200 8.200 8.055 0.145 RESID 396 (H): N 123.500 123.500 118.343 5.157 RESID 396 (H): HA 4.560 4.560 4.823 -0.263 RESID 396 (H): C 174.100 174.100 175.575 -1.475 RESID 396 (H): CA 53.700 53.700 55.948 -2.248 RESID 396 (H): CB 32.200 32.200 30.802 1.398 RESID 396 (H): H 8.120 8.120 8.799 -0.679 RESID 397 (M): N 121.200 121.200 119.831 1.369 RESID 397 (M): HA 4.320 4.320 3.988 0.332 RESID 397 (M): C 175.400 175.400 174.876 0.524 RESID 397 (M): CA 55.000 55.000 56.528 -1.528 RESID 397 (M): CB 32.500 32.500 31.379 1.121 RESID 397 (M): H 8.300 8.300 8.342 -0.042 RESID 398 (Q): N 122.100 122.100 112.475 9.625 RESID 398 (Q): HA 4.190 4.190 4.019 0.171 RESID 398 (Q): C 174.800 174.800 175.238 -0.438 RESID 398 (Q): CA 55.200 55.200 57.520 -2.320 RESID 398 (Q): CB 28.900 28.900 27.471 1.429 RESID 398 (Q): H 8.540 8.540 8.789 -0.249 RESID 399 (K): N 123.000 123.000 117.746 5.254 RESID 399 (K): HA 4.220 4.220 4.603 -0.383 RESID 399 (K): C 174.800 174.800 175.422 -0.622 RESID 399 (K): CA 55.600 55.600 53.603 1.996 RESID 399 (K): CB 33.000 33.000 34.728 -1.728 RESID 399 (K): H 8.180 8.180 7.924 0.256 RESID 400 (E): N 122.000 122.000 115.390 6.610 RESID 400 (E): HA 4.430 4.430 3.915 0.515 RESID 400 (E): C 176.400 176.400 175.754 0.646 RESID 400 (E): CA 55.400 55.400 57.596 -2.196 RESID 400 (E): CB 31.400 31.400 29.062 2.338 RESID 400 (E): H 8.350 8.350 8.696 -0.346 RESID 401 (G): N 109.500 109.500 105.997 3.503 RESID 401 (G): C 171.500 171.500 172.242 -0.742 RESID 401 (G): CA 43.700 43.700 44.688 -0.988 RESID 401 (G): H 9.050 9.050 7.374 1.676 RESID 402 (P): HA 4.420 4.420 3.967 0.453 RESID 402 (P): C 173.900 173.900 175.311 -1.411 RESID 402 (P): CA 61.900 61.900 63.864 -1.964 RESID 402 (P): CB 32.200 32.200 32.502 -0.302 RESID 403 (E): N 119.600 119.600 116.204 3.396 RESID 403 (E): HA 3.960 3.960 4.310 -0.350 RESID 403 (E): C 177.300 177.300 175.331 1.969 RESID 403 (E): CA 58.100 58.100 57.024 1.076 RESID 403 (E): CB 29.000 29.000 30.409 -1.409 RESID 403 (E): H 8.420 8.420 8.022 0.398 RESID 404 (G): N 112.800 112.800 107.211 5.589 RESID 404 (G): C 173.300 173.300 173.635 -0.335 RESID 404 (G): CA 44.900 44.900 45.817 -0.917 RESID 404 (G): H 8.500 8.500 8.261 0.239 RESID 405 (A): N 120.000 120.000 124.514 -4.514 RESID 405 (A): HA 4.550 4.550 4.271 0.279 RESID 405 (A): C 174.100 174.100 175.715 -1.615 RESID 405 (A): CA 50.500 50.500 52.195 -1.695 RESID 405 (A): CB 20.800 20.800 17.170 3.630 RESID 405 (A): H 8.360 8.360 8.289 0.071 RESID 406 (N): N 115.500 115.500 118.150 -2.650 RESID 406 (N): HA 5.190 5.190 5.025 0.165 RESID 406 (N): C 172.900 172.900 174.876 -1.976 RESID 406 (N): CA 52.600 52.600 51.572 1.028 RESID 406 (N): CB 40.900 40.900 39.109 1.791 RESID 406 (N): H 7.690 7.690 8.074 -0.384 RESID 407 (L): N 123.400 123.400 120.770 2.630 RESID 407 (L): HA 4.960 4.960 4.286 0.674 RESID 407 (L): C 174.900 174.900 176.444 -1.544 RESID 407 (L): CA 53.100 53.100 56.359 -3.259 RESID 407 (L): CB 45.400 45.400 41.318 4.082 RESID 407 (L): H 9.290 9.290 7.455 1.835 RESID 408 (F): N 118.700 118.700 123.370 -4.670 RESID 408 (F): HA 5.300 5.300 4.701 0.599 RESID 408 (F): C 174.200 174.200 175.309 -1.109 RESID 408 (F): CA 56.300 56.300 57.522 -1.222 RESID 408 (F): CB 42.700 42.700 37.913 4.787 RESID 408 (F): H 9.150 9.150 8.306 0.844 RESID 409 (I): N 120.800 120.800 121.546 -0.746 RESID 409 (I): HA 4.970 4.970 4.452 0.518 RESID 409 (I): C 173.900 173.900 175.155 -1.255 RESID 409 (I): CA 59.000 59.000 61.019 -2.019 RESID 409 (I): CB 40.400 40.400 38.708 1.692 RESID 409 (I): H 8.380 8.380 7.712 0.668 RESID 410 (Y): N 123.200 123.200 123.828 -0.628 RESID 410 (Y): HA 4.940 4.940 4.852 0.088 RESID 410 (Y): C 174.300 174.300 174.935 -0.635 RESID 410 (Y): CA 56.200 56.200 57.343 -1.143 RESID 410 (Y): CB 40.800 40.800 38.976 1.824 RESID 410 (Y): H 9.440 9.440 8.606 0.834 RESID 411 (H): N 112.100 112.100 119.280 -7.180 RESID 411 (H): HA 4.450 4.450 4.224 0.226 RESID 411 (H): C 173.300 173.300 175.433 -2.133 RESID 411 (H): CA 55.900 55.900 58.355 -2.455 RESID 411 (H): CB 26.200 26.200 29.443 -3.243 RESID 411 (H): H 8.580 8.580 8.106 0.474 RESID 412 (L): N 115.100 115.100 118.526 -3.426 RESID 412 (L): HA 3.960 3.960 4.061 -0.101 RESID 412 (L): C 175.100 175.100 174.722 0.378 RESID 412 (L): CA 52.400 52.400 54.184 -1.784 RESID 412 (L): CB 42.000 42.000 42.558 -0.558 RESID 412 (L): H 7.560 7.560 8.041 -0.481 RESID 413 (P): HA 4.270 4.270 4.436 -0.166 RESID 413 (P): C 177.600 177.600 177.433 0.167 RESID 413 (P): CA 62.300 62.300 63.309 -1.009 RESID 413 (P): CB 32.200 32.200 32.374 -0.174 RESID 414 (Q): N 125.500 125.500 117.631 7.869 RESID 414 (Q): HA 4.080 4.080 4.239 -0.159 RESID 414 (Q): C 175.400 175.400 176.013 -0.613 RESID 414 (Q): CA 57.000 57.000 57.611 -0.611 RESID 414 (Q): CB 28.500 28.500 28.644 -0.144 RESID 414 (Q): H 9.170 9.170 8.876 0.294 RESID 415 (E): N 115.300 115.300 118.546 -3.246 RESID 415 (E): HA 4.260 4.260 4.280 -0.020 RESID 415 (E): C 176.700 176.700 174.871 1.829 RESID 415 (E): CA 58.700 58.700 55.886 2.814 RESID 415 (E): CB 28.300 28.300 29.532 -1.232 RESID 415 (E): H 9.390 9.390 8.249 1.141 RESID 416 (F): N 121.700 121.700 116.634 5.066 RESID 416 (F): HA 4.610 4.610 5.199 -0.589 RESID 416 (F): C 176.400 176.400 175.487 0.913 RESID 416 (F): CA 57.400 57.400 56.301 1.099 RESID 416 (F): CB 38.700 38.700 42.625 -3.925 RESID 416 (F): H 7.610 7.610 7.273 0.337 RESID 417 (G): N 113.000 113.000 107.536 5.464 RESID 417 (G): C 174.300 174.300 172.688 1.612 RESID 417 (G): CA 42.900 42.900 46.295 -3.395 RESID 417 (G): H 9.740 9.740 9.417 0.323 RESID 418 (D): N 121.500 121.500 116.910 4.590 RESID 418 (D): HA 3.940 3.940 4.672 -0.732 RESID 418 (D): C 177.900 177.900 176.620 1.280 RESID 418 (D): CA 57.600 57.600 54.650 2.950 RESID 418 (D): CB 39.700 39.700 41.138 -1.438 RESID 418 (D): H 8.680 8.680 8.071 0.609 RESID 419 (Q): N 116.400 116.400 120.847 -4.447 RESID 419 (Q): HA 3.910 3.910 4.279 -0.369 RESID 419 (Q): C 177.600 177.600 175.672 1.928 RESID 419 (Q): CA 58.000 58.000 58.166 -0.166 RESID 419 (Q): CB 27.400 27.400 28.587 -1.188 RESID 419 (Q): H 8.780 8.780 8.431 0.349 RESID 420 (D): N 117.500 117.500 116.704 0.796 RESID 420 (D): HA 4.010 4.010 4.712 -0.702 RESID 420 (D): C 178.000 178.000 177.572 0.428 RESID 420 (D): CA 56.700 56.700 54.473 2.227 RESID 420 (D): CB 39.800 39.800 40.180 -0.380 RESID 420 (D): H 7.210 7.210 8.443 -1.233 RESID 421 (I): N 117.000 117.000 121.412 -4.412 RESID 421 (I): HA 4.080 4.080 3.833 0.247 RESID 421 (I): C 176.500 176.500 176.007 0.493 RESID 421 (I): CA 64.000 64.000 63.197 0.803 RESID 421 (I): CB 37.300 37.300 38.061 -0.761 RESID 421 (I): H 7.610 7.610 7.638 -0.028 RESID 422 (L): N 123.200 123.200 118.918 4.282 RESID 422 (L): HA 3.760 3.760 4.159 -0.399 RESID 422 (L): C 177.800 177.800 177.007 0.793 RESID 422 (L): CA 58.600 58.600 56.361 2.239 RESID 422 (L): CB 41.200 41.200 41.856 -0.656 RESID 422 (L): H 7.870 7.870 8.050 -0.180 RESID 423 (Q): N 115.600 115.600 117.669 -2.069 RESID 423 (Q): HA 3.880 3.880 4.400 -0.520 RESID 423 (Q): C 177.800 177.800 175.795 2.005 RESID 423 (Q): CA 58.600 58.600 55.953 2.647 RESID 423 (Q): CB 27.900 27.900 30.505 -2.605 RESID 423 (Q): H 7.860 7.860 7.889 -0.029 RESID 424 (M): N 115.500 115.500 117.692 -2.192 RESID 424 (M): HA 3.910 3.910 4.529 -0.619 RESID 424 (M): C 175.500 175.500 175.383 0.117 RESID 424 (M): CA 57.800 57.800 56.200 1.600 RESID 424 (M): CB 34.300 34.300 34.611 -0.311 RESID 424 (M): H 7.560 7.560 7.875 -0.315 RESID 425 (F): N 112.300 112.300 118.663 -6.363 RESID 425 (F): HA 4.700 4.700 5.006 -0.306 RESID 425 (F): C 177.300 177.300 177.837 -0.537 RESID 425 (F): CA 59.900 59.900 58.898 1.002 RESID 425 (F): CB 38.500 38.500 39.725 -1.225 RESID 425 (F): H 7.680 7.680 8.116 -0.436 RESID 426 (M): N 127.400 127.400 120.232 7.168 RESID 426 (M): HA 4.630 4.630 4.241 0.389 RESID 426 (M): C 173.800 173.800 175.084 -1.284 RESID 426 (M): CA 59.100 59.100 60.420 -1.320 RESID 426 (M): CB 31.800 31.800 29.875 1.925 RESID 426 (M): H 8.540 8.540 8.685 -0.145 RESID 427 (P): HA 4.010 4.010 4.220 -0.210 RESID 427 (P): C 176.800 176.800 177.282 -0.482 RESID 427 (P): CA 65.200 65.200 64.145 1.054 RESID 427 (P): CB 30.600 30.600 30.995 -0.395 RESID 428 (F): N 110.000 110.000 118.335 -8.335 RESID 428 (F): HA 4.270 4.270 4.451 -0.181 RESID 428 (F): C 174.600 174.600 175.371 -0.771 RESID 428 (F): CA 57.700 57.700 59.753 -2.053 RESID 428 (F): CB 38.000 38.000 40.462 -2.462 RESID 428 (F): H 6.560 6.560 7.464 -0.904 RESID 429 (G): N 105.500 105.500 103.522 1.978 RESID 429 (G): C 170.100 170.100 172.984 -2.884 RESID 429 (G): CA 44.400 44.400 44.701 -0.301 RESID 429 (G): H 7.650 7.650 7.007 0.643 RESID 430 (N): N 117.400 117.400 120.086 -2.686 RESID 430 (N): HA 4.630 4.630 4.290 0.340 RESID 430 (N): C 173.200 173.200 173.985 -0.785 RESID 430 (N): CA 52.600 52.600 55.254 -2.654 RESID 430 (N): CB 37.200 37.200 38.327 -1.127 RESID 430 (N): H 9.020 9.020 7.837 1.183 RESID 431 (V): N 128.000 128.000 114.259 13.741 RESID 431 (V): HA 3.750 3.750 4.569 -0.819 RESID 431 (V): C 176.400 176.400 177.408 -1.008 RESID 431 (V): CA 61.800 61.800 62.740 -0.940 RESID 431 (V): CB 31.900 31.900 33.570 -1.670 RESID 431 (V): H 8.480 8.480 8.166 0.314 RESID 432 (I): N 128.000 128.000 117.821 10.179 RESID 432 (I): HA 3.920 3.920 3.647 0.273 RESID 432 (I): C 176.100 176.100 175.984 0.116 RESID 432 (I): CA 62.500 62.500 63.497 -0.997 RESID 432 (I): CB 37.400 37.400 37.250 0.150 RESID 432 (I): H 8.840 8.840 8.227 0.613 RESID 433 (S): N 113.600 113.600 112.639 0.961 RESID 433 (S): HA 4.440 4.440 4.466 -0.026 RESID 433 (S): C 171.000 171.000 174.108 -3.108 RESID 433 (S): CA 57.300 57.300 58.487 -1.187 RESID 433 (S): CB 65.200 65.200 65.195 0.005 RESID 433 (S): H 7.280 7.280 7.816 -0.536 RESID 434 (A): N 125.700 125.700 125.549 0.151 RESID 434 (A): HA 4.910 4.910 3.813 1.097 RESID 434 (A): C 174.600 174.600 176.265 -1.665 RESID 434 (A): CA 51.000 51.000 52.940 -1.940 RESID 434 (A): CB 21.200 21.200 17.656 3.544 RESID 434 (A): H 8.270 8.270 7.889 0.381 RESID 435 (K): N 120.900 120.900 114.899 6.001 RESID 435 (K): HA 4.470 4.470 4.079 0.391 RESID 435 (K): C 173.800 173.800 175.723 -1.923 RESID 435 (K): CA 53.700 53.700 56.337 -2.637 RESID 435 (K): CB 36.400 36.400 33.090 3.310 RESID 435 (K): H 8.490 8.490 7.069 1.421 RESID 436 (V): N 122.200 122.200 118.297 3.903 RESID 436 (V): HA 3.920 3.920 4.270 -0.350 RESID 436 (V): C 175.100 175.100 174.690 0.410 RESID 436 (V): CA 63.600 63.600 62.371 1.229 RESID 436 (V): CB 33.500 33.500 32.508 0.992 RESID 436 (V): H 8.390 8.390 8.710 -0.320 RESID 437 (F): N 125.900 125.900 118.778 7.122 RESID 437 (F): HA 4.400 4.400 4.418 -0.018 RESID 437 (F): C 173.600 173.600 173.440 0.160 RESID 437 (F): CA 57.700 57.700 58.337 -0.637 RESID 437 (F): CB 39.000 39.000 40.993 -1.993 RESID 437 (F): H 8.250 8.250 7.745 0.505 RESID 438 (I): N 121.900 121.900 118.847 3.053 RESID 438 (I): HA 4.460 4.460 4.299 0.161 RESID 438 (I): C 175.700 175.700 174.329 1.371 RESID 438 (I): CA 58.300 58.300 59.404 -1.104 RESID 438 (I): CB 39.700 39.700 41.671 -1.971 RESID 438 (I): H 8.520 8.520 7.590 0.930 RESID 439 (D): N 126.500 126.500 123.983 2.517 RESID 439 (D): HA 4.580 4.580 4.388 0.192 RESID 439 (D): C 176.300 176.300 177.176 -0.876 RESID 439 (D): CA 53.600 53.600 54.630 -1.030 RESID 439 (D): CB 42.300 42.300 42.670 -0.370 RESID 439 (D): H 8.730 8.730 8.440 0.290 RESID 440 (K): N 127.300 127.300 122.679 4.621 RESID 440 (K): HA 4.070 4.070 4.209 -0.139 RESID 440 (K): C 176.900 176.900 176.893 0.007 RESID 440 (K): CA 57.800 57.800 57.366 0.434 RESID 440 (K): CB 32.100 32.100 32.198 -0.098 RESID 440 (K): H 8.930 8.930 8.535 0.395 RESID 441 (Q): N 117.400 117.400 115.049 2.351 RESID 441 (Q): HA 4.230 4.230 4.589 -0.359 RESID 441 (Q): C 177.200 177.200 175.747 1.453 RESID 441 (Q): CA 57.600 57.600 56.245 1.355 RESID 441 (Q): CB 28.800 28.800 30.544 -1.744 RESID 441 (Q): H 8.650 8.650 8.638 0.012 RESID 442 (T): N 107.300 107.300 111.639 -4.339 RESID 442 (T): HA 4.290 4.290 4.507 -0.217 RESID 442 (T): C 175.100 175.100 174.726 0.374 RESID 442 (T): CA 61.200 61.200 61.612 -0.412 RESID 442 (T): CB 70.300 70.300 70.156 0.144 RESID 442 (T): H 7.830 7.830 7.929 -0.099 RESID 443 (N): N 117.300 117.300 116.537 0.763 RESID 443 (N): HA 4.300 4.300 4.167 0.133 RESID 443 (N): C 173.400 173.400 174.569 -1.169 RESID 443 (N): CA 54.300 54.300 54.328 -0.028 RESID 443 (N): CB 37.600 37.600 37.282 0.318 RESID 443 (N): H 8.470 8.470 8.051 0.419 RESID 444 (L): N 118.000 118.000 115.240 2.760 RESID 444 (L): HA 4.560 4.560 4.495 0.065 RESID 444 (L): C 176.700 176.700 176.847 -0.147 RESID 444 (L): CA 53.300 53.300 54.528 -1.228 RESID 444 (L): CB 43.500 43.500 43.215 0.285 RESID 444 (L): H 7.660 7.660 7.219 0.441 RESID 445 (S): N 115.500 115.500 113.323 2.177 RESID 445 (S): HA 4.460 4.460 3.960 0.500 RESID 445 (S): C 176.500 176.500 173.952 2.548 RESID 445 (S): CA 57.900 57.900 59.960 -2.060 RESID 445 (S): CB 63.500 63.500 62.819 0.681 RESID 445 (S): H 8.840 8.840 8.721 0.119 RESID 446 (K): N 125.200 125.200 120.644 4.556 RESID 446 (K): HA 4.500 4.500 4.110 0.390 RESID 446 (K): C 176.100 176.100 175.346 0.754 RESID 446 (K): CA 56.300 56.300 55.944 0.356 RESID 446 (K): CB 32.200 32.200 35.082 -2.882 RESID 446 (K): H 9.230 9.230 8.266 0.964 RESID 447 (C): N 113.000 113.000 117.325 -4.325 RESID 447 (C): C 172.500 172.500 173.155 -0.655 RESID 447 (C): CA 60.400 60.400 57.176 3.224 RESID 447 (C): CB 24.900 24.900 30.442 -5.542 RESID 447 (C): H 10.020 10.020 7.090 2.930 RESID 448 (F): N 115.200 115.200 116.319 -1.119 RESID 448 (F): HA 5.340 5.340 4.224 1.116 RESID 448 (F): C 172.400 172.400 173.554 -1.154 RESID 448 (F): CA 54.700 54.700 58.487 -3.787 RESID 448 (F): CB 42.000 42.000 37.534 4.466 RESID 448 (F): H 7.810 7.810 8.605 -0.795 RESID 449 (G): N 107.700 107.700 106.581 1.119 RESID 449 (G): C 170.100 170.100 172.608 -2.508 RESID 449 (G): CA 45.200 45.200 44.225 0.975 RESID 449 (G): H 9.310 9.310 8.221 1.089 RESID 450 (F): N 119.900 119.900 113.981 5.919 RESID 450 (F): HA 5.430 5.430 5.186 0.244 RESID 450 (F): C 172.800 172.800 172.916 -0.116 RESID 450 (F): CA 55.000 55.000 56.890 -1.890 RESID 450 (F): CB 43.600 43.600 41.093 2.507 RESID 450 (F): H 8.760 8.760 8.631 0.129 RESID 451 (V): N 123.800 123.800 118.249 5.551 RESID 451 (V): HA 4.290 4.290 4.249 0.041 RESID 451 (V): C 172.400 172.400 175.863 -3.463 RESID 451 (V): CA 59.800 59.800 61.289 -1.489 RESID 451 (V): CB 36.100 36.100 35.296 0.804 RESID 451 (V): H 7.930 7.930 8.133 -0.203 RESID 452 (S): N 119.600 119.600 122.935 -3.335 RESID 452 (S): HA 5.120 5.120 4.953 0.167 RESID 452 (S): C 173.200 173.200 173.789 -0.589 RESID 452 (S): CA 55.700 55.700 57.222 -1.522 RESID 452 (S): CB 66.100 66.100 62.489 3.611 RESID 452 (S): H 8.540 8.540 8.310 0.230 RESID 453 (Y): N 121.400 121.400 122.380 -0.980 RESID 453 (Y): HA 5.380 5.380 4.370 1.010 RESID 453 (Y): C 173.600 173.600 177.113 -3.513 RESID 453 (Y): CA 56.500 56.500 58.268 -1.768 RESID 453 (Y): CB 42.200 42.200 38.212 3.988 RESID 453 (Y): H 8.380 8.380 7.497 0.883 RESID 454 (D): N 113.300 113.300 122.603 -9.303 RESID 454 (D): HA 4.490 4.490 4.437 0.053 RESID 454 (D): C 176.100 176.100 175.429 0.671 RESID 454 (D): CA 52.800 52.800 55.724 -2.924 RESID 454 (D): CB 40.400 40.400 41.582 -1.182 RESID 454 (D): H 7.860 7.860 8.593 -0.733 RESID 455 (N): N 113.800 113.800 113.543 0.257 RESID 455 (N): HA 5.050 5.050 5.044 0.006 RESID 455 (N): C 173.100 173.100 173.766 -0.666 RESID 455 (N): CA 50.700 50.700 51.329 -0.629 RESID 455 (N): CB 41.100 41.100 40.482 0.618 RESID 455 (N): H 7.200 7.200 7.784 -0.584 RESID 456 (P): HA 4.170 4.170 4.540 -0.370 RESID 456 (P): C 177.300 177.300 177.047 0.253 RESID 456 (P): CA 64.200 64.200 64.976 -0.776 RESID 456 (P): CB 32.300 32.300 31.890 0.410 RESID 457 (V): N 120.900 120.900 111.582 9.318 RESID 457 (V): HA 3.620 3.620 4.332 -0.712 RESID 457 (V): C 179.000 179.000 176.370 2.630 RESID 457 (V): CA 65.900 65.900 63.889 2.011 RESID 457 (V): CB 30.800 30.800 31.225 -0.425 RESID 457 (V): H 8.120 8.120 7.974 0.146 RESID 458 (S): N 117.800 117.800 117.317 0.483 RESID 458 (S): HA 3.940 3.940 4.456 -0.516 RESID 458 (S): C 173.600 173.600 175.456 -1.856 RESID 458 (S): CA 61.100 61.100 61.125 -0.025 RESID 458 (S): CB 62.400 62.400 63.845 -1.445 RESID 458 (S): H 7.830 7.830 7.633 0.197 RESID 459 (A): N 120.000 120.000 123.971 -3.971 RESID 459 (A): HA 3.750 3.750 4.631 -0.881 RESID 459 (A): C 178.100 178.100 178.497 -0.397 RESID 459 (A): CA 54.500 54.500 54.388 0.112 RESID 459 (A): CB 17.900 17.900 18.967 -1.067 RESID 459 (A): H 6.370 6.370 8.075 -1.705 RESID 460 (Q): N 116.100 116.100 118.909 -2.809 RESID 460 (Q): HA 3.830 3.830 4.146 -0.316 RESID 460 (Q): C 178.000 178.000 176.554 1.446 RESID 460 (Q): CA 58.500 58.500 57.921 0.579 RESID 460 (Q): CB 27.400 27.400 28.484 -1.084 RESID 460 (Q): H 7.710 7.710 8.378 -0.668 RESID 461 (A): N 122.800 122.800 119.868 2.932 RESID 461 (A): HA 3.960 3.960 4.504 -0.544 RESID 461 (A): C 179.500 179.500 176.874 2.626 RESID 461 (A): CA 54.500 54.500 52.469 2.031 RESID 461 (A): CB 17.500 17.500 19.125 -1.625 RESID 461 (A): H 7.880 7.880 7.583 0.297 RESID 462 (A): N 121.400 121.400 120.165 1.235 RESID 462 (A): HA 2.400 2.400 4.104 -1.704 RESID 462 (A): C 179.400 179.400 178.011 1.389 RESID 462 (A): CA 54.100 54.100 52.798 1.302 RESID 462 (A): CB 18.700 18.700 20.379 -1.679 RESID 462 (A): H 7.860 7.860 7.693 0.167 RESID 463 (I): N 118.600 118.600 118.738 -0.138 RESID 463 (I): HA 3.240 3.240 3.953 -0.713 RESID 463 (I): C 177.500 177.500 176.157 1.343 RESID 463 (I): CA 66.000 66.000 62.601 3.399 RESID 463 (I): CB 38.300 38.300 38.087 0.213 RESID 463 (I): H 8.090 8.090 8.402 -0.312 RESID 464 (Q): N 117.000 117.000 116.187 0.813 RESID 464 (Q): HA 3.870 3.870 4.439 -0.569 RESID 464 (Q): C 177.700 177.700 174.973 2.727 RESID 464 (Q): CA 58.200 58.200 55.794 2.406 RESID 464 (Q): CB 27.900 27.900 29.173 -1.273 RESID 464 (Q): H 7.780 7.780 8.253 -0.473 RESID 465 (A): N 117.200 117.200 120.463 -3.263 RESID 465 (A): HA 4.230 4.230 4.411 -0.181 RESID 465 (A): C 179.200 179.200 176.810 2.390 RESID 465 (A): CA 53.800 53.800 53.289 0.511 RESID 465 (A): CB 21.100 21.100 20.709 0.391 RESID 465 (A): H 7.540 7.540 7.385 0.155 RESID 466 (M): N 110.800 110.800 115.110 -4.310 RESID 466 (M): HA 4.820 4.820 4.649 0.171 RESID 466 (M): C 177.600 177.600 175.462 2.138 RESID 466 (M): CA 53.300 53.300 55.115 -1.815 RESID 466 (M): CB 31.600 31.600 35.257 -3.657 RESID 466 (M): H 8.230 8.230 7.849 0.381 RESID 467 (N): N 119.100 119.100 118.738 0.362 RESID 467 (N): HA 4.490 4.490 4.639 -0.149 RESID 467 (N): C 176.300 176.300 176.784 -0.484 RESID 467 (N): CA 56.200 56.200 54.513 1.687 RESID 467 (N): CB 38.200 38.200 38.825 -0.625 RESID 467 (N): H 8.560 8.560 7.543 1.017 RESID 468 (G): N 117.900 117.900 112.330 5.570 RESID 468 (G): C 172.800 172.800 174.015 -1.215 RESID 468 (G): CA 45.300 45.300 45.804 -0.504 RESID 468 (G): H 8.930 8.930 8.279 0.651 RESID 469 (F): N 123.300 123.300 119.787 3.513 RESID 469 (F): HA 4.190 4.190 4.768 -0.578 RESID 469 (F): C 174.400 174.400 173.606 0.794 RESID 469 (F): CA 58.700 58.700 55.697 3.003 RESID 469 (F): CB 40.600 40.600 41.329 -0.729 RESID 469 (F): H 7.950 7.950 7.719 0.231 RESID 470 (Q): N 129.200 129.200 120.276 8.924 RESID 470 (Q): HA 4.590 4.590 4.287 0.303 RESID 470 (Q): C 174.100 174.100 174.140 -0.040 RESID 470 (Q): CA 55.500 55.500 54.678 0.822 RESID 470 (Q): CB 28.800 28.800 31.632 -2.832 RESID 470 (Q): H 8.330 8.330 7.471 0.859 RESID 471 (I): N 126.300 126.300 125.515 0.785 RESID 471 (I): HA 4.170 4.170 4.178 -0.008 RESID 471 (I): C 175.400 175.400 175.268 0.132 RESID 471 (I): CA 59.600 59.600 60.271 -0.671 RESID 471 (I): CB 39.100 39.100 38.468 0.631 RESID 471 (I): H 8.440 8.440 8.700 -0.260 RESID 472 (G): N 117.500 117.500 115.742 1.758 RESID 472 (G): C 174.700 174.700 174.537 0.163 RESID 472 (G): CA 46.500 46.500 45.616 0.884 RESID 472 (G): H 8.980 8.980 8.316 0.664 RESID 473 (M): N 124.100 124.100 119.765 4.335 RESID 473 (M): HA 4.380 4.380 4.440 -0.060 RESID 473 (M): C 175.700 175.700 175.250 0.450 RESID 473 (M): CA 55.000 55.000 56.073 -1.073 RESID 473 (M): CB 32.900 32.900 31.856 1.044 RESID 473 (M): H 9.070 9.070 8.084 0.986 RESID 474 (K): N 118.700 118.700 117.784 0.916 RESID 474 (K): HA 4.480 4.480 4.607 -0.127 RESID 474 (K): C 174.300 174.300 174.828 -0.528 RESID 474 (K): CA 54.600 54.600 54.932 -0.332 RESID 474 (K): CB 35.100 35.100 35.315 -0.215 RESID 474 (K): H 7.770 7.770 7.130 0.640 RESID 475 (R): N 119.600 119.600 120.748 -1.148 RESID 475 (R): HA 4.800 4.800 4.819 -0.019 RESID 475 (R): C 175.700 175.700 174.811 0.889 RESID 475 (R): CA 54.000 54.000 55.561 -1.561 RESID 475 (R): CB 31.300 31.300 31.376 -0.076 RESID 475 (R): H 8.350 8.350 8.496 -0.146 RESID 476 (L): N 123.500 123.500 120.652 2.848 RESID 476 (L): HA 4.430 4.430 4.586 -0.156 RESID 476 (L): C 177.600 177.600 174.711 2.889 RESID 476 (L): CA 55.500 55.500 53.547 1.953 RESID 476 (L): CB 42.800 42.800 45.640 -2.840 RESID 476 (L): H 9.130 9.130 8.639 0.491 RESID 477 (K): N 123.200 123.200 123.191 0.009 RESID 477 (K): HA 5.160 5.160 4.629 0.531 RESID 477 (K): C 174.100 174.100 174.489 -0.389 RESID 477 (K): CA 54.500 54.500 55.256 -0.756 RESID 477 (K): CB 34.900 34.900 36.085 -1.185 RESID 477 (K): H 8.090 8.090 8.189 -0.099 RESID 478 (V): N 127.100 127.100 120.845 6.255 RESID 478 (V): HA 4.900 4.900 4.601 0.299 RESID 478 (V): C 173.700 173.700 173.931 -0.231 RESID 478 (V): CA 61.000 61.000 60.419 0.581 RESID 478 (V): CB 33.700 33.700 35.536 -1.836 RESID 478 (V): H 8.820 8.820 8.154 0.666 RESID 479 (Q): N 123.600 123.600 122.383 1.217 RESID 479 (Q): HA 4.810 4.810 4.711 0.099 RESID 479 (Q): C 173.600 173.600 173.425 0.175 RESID 479 (Q): CA 53.200 53.200 54.602 -1.402 RESID 479 (Q): CB 33.500 33.500 32.556 0.944 RESID 479 (Q): H 9.130 9.130 8.431 0.699 RESID 480 (L): N 123.200 123.200 117.435 5.765 RESID 480 (L): HA 4.440 4.440 5.134 -0.694 RESID 480 (L): C 177.100 177.100 176.647 0.453 RESID 480 (L): CA 54.600 54.600 53.370 1.230 RESID 480 (L): CB 42.400 42.400 45.326 -2.926 RESID 480 (L): H 8.840 8.840 8.361 0.479 RESID 481 (K): N 124.500 124.500 121.242 3.258 RESID 481 (K): HA 4.310 4.310 4.026 0.284 RESID 481 (K): C 175.200 175.200 176.604 -1.404 RESID 481 (K): CA 56.700 56.700 58.689 -1.989 RESID 481 (K): CB 33.100 33.100 31.522 1.578 RESID 481 (K): H 8.400 8.400 8.901 -0.501 RESID 482 (R): N 126.600 126.600 119.591 7.009 RESID 482 (R): HA 4.350 4.350 3.923 0.427 RESID 482 (R): C 175.800 175.800 175.167 0.633 RESID 482 (R): CA 55.600 55.600 57.289 -1.689 RESID 482 (R): CB 31.100 31.100 29.012 2.088 RESID 482 (R): H 8.770 8.770 8.153 0.617 RESID 483 (S): N 118.100 118.100 118.396 -0.296 RESID 483 (S): HA 4.400 4.400 4.466 -0.066 RESID 483 (S): C 174.200 174.200 174.026 0.174 RESID 483 (S): CA 58.000 58.000 58.273 -0.273 RESID 483 (S): CB 63.500 63.500 63.621 -0.121 RESID 483 (S): H 8.610 8.610 8.297 0.313 RESID 484 (K): N 123.000 123.000 123.233 -0.233 RESID 484 (K): HA 4.210 4.210 4.638 -0.428 RESID 484 (K): C 175.900 175.900 175.598 0.302 RESID 484 (K): CA 56.300 56.300 56.026 0.274 RESID 484 (K): CB 32.500 32.500 33.875 -1.375 RESID 484 (K): H 8.560 8.560 8.337 0.223 RESID 485 (N): N 119.600 119.600 119.502 0.098 RESID 485 (N): HA 4.600 4.600 4.970 -0.370 RESID 485 (N): C 174.400 174.400 173.703 0.697 RESID 485 (N): CA 52.900 52.900 52.311 0.589 RESID 485 (N): CB 38.400 38.400 40.473 -2.073 RESID 485 (N): H 8.560 8.560 8.520 0.040 RESID 486 (D): N 121.100 121.100 120.768 0.332 RESID 486 (D): HA 4.520 4.520 5.087 -0.567 RESID 486 (D): C 175.700 175.700 174.719 0.981 RESID 486 (D): CA 54.000 54.000 53.493 0.507 RESID 486 (D): CB 40.800 40.800 43.886 -3.086 RESID 486 (D): H 8.250 8.250 8.590 -0.340 RESID 487 (S): N 115.400 115.400 114.785 0.615 RESID 487 (S): HA 4.310 4.310 4.691 -0.381 RESID 487 (S): C 172.800 172.800 173.172 -0.372 RESID 487 (S): CA 57.700 57.700 57.513 0.187 RESID 487 (S): CB 63.600 63.600 65.144 -1.544 RESID 487 (S): H 8.090 8.090 8.271 -0.181 RESID 488 (K): N 122.300 122.300 117.391 4.909 RESID 488 (K): HA 4.050 4.050 4.638 -0.588 RESID 488 (K): C 174.500 174.500 174.076 0.424 RESID 488 (K): CA 54.000 54.000 54.556 -0.556 RESID 488 (K): CB 32.400 32.400 34.373 -1.972 RESID 488 (K): H 8.090 8.090 8.177 -0.087 RESID 489 (P): HA 4.280 4.280 4.287 -0.007 RESID 489 (P): C 175.000 175.000 175.172 -0.172 RESID 489 (P): CA 63.200 63.200 63.233 -0.033 RESID 489 (P): CB 31.100 31.100 31.472 -0.372 N HA C CA CB H RESID 396 (H): 5.157 -0.263 -1.475 -2.248 1.398 -0.679 RESID 397 (M): 1.369 0.332 0.524 -1.528 1.121 -0.042 RESID 398 (Q): 9.625 0.171 -0.438 -2.320 1.429 -0.249 RESID 399 (K): 5.254 -0.383 -0.622 1.996 -1.728 0.256 RESID 400 (E): 6.610 0.515 0.646 -2.196 2.338 -0.346 RESID 401 (G): 3.503 ----- -0.742 -0.988 ----- 1.676 RESID 402 (P): ----- 0.453 -1.411 -1.964 -0.302 ----- RESID 403 (E): 3.396 -0.350 1.969 1.076 -1.409 0.398 RESID 404 (G): 5.589 ----- -0.335 -0.917 ----- 0.239 RESID 405 (A): -4.514 0.279 -1.615 -1.695 3.630 0.071 RESID 406 (N): -2.650 0.165 -1.976 1.028 1.791 -0.384 RESID 407 (L): 2.630 0.674 -1.544 -3.259 4.082 1.835 RESID 408 (F): -4.670 0.599 -1.109 -1.222 4.787 0.844 RESID 409 (I): -0.746 0.518 -1.255 -2.019 1.692 0.668 RESID 410 (Y): -0.628 0.088 -0.635 -1.143 1.824 0.834 RESID 411 (H): -7.180 0.226 -2.133 -2.455 -3.243 0.474 RESID 412 (L): -3.426 -0.101 0.378 -1.784 -0.558 -0.481 RESID 413 (P): ----- -0.166 0.167 -1.009 -0.174 ----- RESID 414 (Q): 7.869 -0.159 -0.613 -0.611 -0.144 0.294 RESID 415 (E): -3.246 -0.020 1.829 2.814 -1.232 1.141 RESID 416 (F): 5.066 -0.589 0.913 1.099 -3.925 0.337 RESID 417 (G): 5.464 ----- 1.612 -3.395 ----- 0.323 RESID 418 (D): 4.590 -0.732 1.280 2.950 -1.438 0.609 RESID 419 (Q): -4.447 -0.369 1.928 -0.166 -1.188 0.349 RESID 420 (D): 0.796 -0.702 0.428 2.227 -0.380 -1.233 RESID 421 (I): -4.412 0.247 0.493 0.803 -0.761 -0.028 RESID 422 (L): 4.282 -0.399 0.793 2.239 -0.656 -0.180 RESID 423 (Q): -2.069 -0.520 2.005 2.647 -2.605 -0.029 RESID 424 (M): -2.192 -0.619 0.117 1.600 -0.311 -0.315 RESID 425 (F): -6.363 -0.306 -0.537 1.002 -1.225 -0.436 RESID 426 (M): 7.168 0.389 -1.284 -1.320 1.925 -0.145 RESID 427 (P): ----- -0.210 -0.482 1.054 -0.395 ----- RESID 428 (F): -8.335 -0.181 -0.771 -2.053 -2.462 -0.904 RESID 429 (G): 1.978 ----- -2.884 -0.301 ----- 0.643 RESID 430 (N): -2.686 0.340 -0.785 -2.654 -1.127 1.183 RESID 431 (V): 13.741 -0.819 -1.008 -0.940 -1.670 0.314 RESID 432 (I): 10.179 0.273 0.116 -0.997 0.150 0.613 RESID 433 (S): 0.961 -0.026 -3.108 -1.187 0.005 -0.536 RESID 434 (A): 0.151 1.097 -1.665 -1.940 3.544 0.381 RESID 435 (K): 6.001 0.391 -1.923 -2.637 3.310 1.421 RESID 436 (V): 3.903 -0.350 0.410 1.229 0.992 -0.320 RESID 437 (F): 7.122 -0.018 0.160 -0.637 -1.993 0.505 RESID 438 (I): 3.053 0.161 1.371 -1.104 -1.971 0.930 RESID 439 (D): 2.517 0.192 -0.876 -1.030 -0.370 0.290 RESID 440 (K): 4.621 -0.139 0.007 0.434 -0.098 0.395 RESID 441 (Q): 2.351 -0.359 1.453 1.355 -1.744 0.012 RESID 442 (T): -4.339 -0.217 0.374 -0.412 0.144 -0.099 RESID 443 (N): 0.763 0.133 -1.169 -0.028 0.318 0.419 RESID 444 (L): 2.760 0.065 -0.147 -1.228 0.285 0.441 RESID 445 (S): 2.177 0.500 2.548 -2.060 0.681 0.119 RESID 446 (K): 4.556 0.390 0.754 0.356 -2.882 0.964 RESID 447 (C): -4.325 ----- -0.655 3.224 -5.542 2.930 RESID 448 (F): -1.119 1.116 -1.154 -3.787 4.466 -0.795 RESID 449 (G): 1.119 ----- -2.508 0.975 ----- 1.089 RESID 450 (F): 5.919 0.244 -0.116 -1.890 2.507 0.129 RESID 451 (V): 5.551 0.041 -3.463 -1.489 0.804 -0.203 RESID 452 (S): -3.335 0.167 -0.589 -1.522 3.611 0.230 RESID 453 (Y): -0.980 1.010 -3.513 -1.768 3.988 0.883 RESID 454 (D): -9.303 0.053 0.671 -2.924 -1.182 -0.733 RESID 455 (N): 0.257 0.006 -0.666 -0.629 0.618 -0.584 RESID 456 (P): ----- -0.370 0.253 -0.776 0.410 ----- RESID 457 (V): 9.318 -0.712 2.630 2.011 -0.425 0.146 RESID 458 (S): 0.483 -0.516 -1.856 -0.025 -1.445 0.197 RESID 459 (A): -3.971 -0.881 -0.397 0.112 -1.067 -1.705 RESID 460 (Q): -2.809 -0.316 1.446 0.579 -1.084 -0.668 RESID 461 (A): 2.932 -0.544 2.626 2.031 -1.625 0.297 RESID 462 (A): 1.235 -1.704 1.389 1.302 -1.679 0.167 RESID 463 (I): -0.138 -0.713 1.343 3.399 0.213 -0.312 RESID 464 (Q): 0.813 -0.569 2.727 2.406 -1.273 -0.473 RESID 465 (A): -3.263 -0.181 2.390 0.511 0.391 0.155 RESID 466 (M): -4.310 0.171 2.138 -1.815 -3.657 0.381 RESID 467 (N): 0.362 -0.149 -0.484 1.687 -0.625 1.017 RESID 468 (G): 5.570 ----- -1.215 -0.504 ----- 0.651 RESID 469 (F): 3.513 -0.578 0.794 3.003 -0.729 0.231 RESID 470 (Q): 8.924 0.303 -0.040 0.822 -2.832 0.859 RESID 471 (I): 0.785 -0.008 0.132 -0.671 0.631 -0.260 RESID 472 (G): 1.758 ----- 0.163 0.884 ----- 0.664 RESID 473 (M): 4.335 -0.060 0.450 -1.073 1.044 0.986 RESID 474 (K): 0.916 -0.127 -0.528 -0.332 -0.215 0.640 RESID 475 (R): -1.148 -0.019 0.889 -1.561 -0.076 -0.146 RESID 476 (L): 2.848 -0.156 2.889 1.953 -2.840 0.491 RESID 477 (K): 0.009 0.531 -0.389 -0.756 -1.185 -0.099 RESID 478 (V): 6.255 0.299 -0.231 0.581 -1.836 0.666 RESID 479 (Q): 1.217 0.099 0.175 -1.402 0.944 0.699 RESID 480 (L): 5.765 -0.694 0.453 1.230 -2.926 0.479 RESID 481 (K): 3.258 0.284 -1.404 -1.989 1.578 -0.501 RESID 482 (R): 7.009 0.427 0.633 -1.689 2.088 0.617 RESID 483 (S): -0.296 -0.066 0.174 -0.273 -0.121 0.313 RESID 484 (K): -0.233 -0.428 0.302 0.274 -1.375 0.223 RESID 485 (N): 0.098 -0.370 0.697 0.589 -2.073 0.040 RESID 486 (D): 0.332 -0.567 0.981 0.507 -3.086 -0.340 RESID 487 (S): 0.615 -0.381 -0.372 0.187 -1.544 -0.181 RESID 488 (K): 4.909 -0.588 0.424 -0.556 -1.972 -0.087 RESID 489 (P): ----- -0.007 -0.172 -0.033 -0.372 ----- DATA CS_STAT_INFO N RMS: 4.596 ppm Count: 90 Average Difference: -1.511 +/- 4.365 ppm DATA CS_STAT_INFO HA RMS: 0.482 ppm Count: 101 Average Difference: 0.056 +/- 0.481 ppm DATA CS_STAT_INFO C RMS: 1.370 ppm Count: 95 Average Difference: 0.031 +/- 1.377 ppm DATA CS_STAT_INFO CA RMS: 1.664 ppm Count: 95 Average Difference: 0.255 +/- 1.653 ppm DATA CS_STAT_INFO CB RMS: 2.011 ppm Count: 88 Average Difference: 0.248 +/- 2.007 ppm DATA CS_STAT_INFO HN RMS: 0.704 ppm Count: 90 Average Difference: -0.231 +/- 0.669 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 395 (S): N 115.500 115.500 114.920 0.580 RESID 395 (S): HA 4.300 4.300 4.678 -0.378 RESID 395 (S): C 173.900 173.900 173.992 -0.092 RESID 395 (S): CA 57.900 57.900 56.687 1.214 RESID 395 (S): CB 63.400 63.400 64.577 -1.177 RESID 395 (S): H 8.200 8.200 8.365 -0.165 RESID 396 (H): N 123.500 123.500 117.661 5.839 RESID 396 (H): HA 4.560 4.560 4.240 0.320 RESID 396 (H): C 174.100 174.100 174.308 -0.208 RESID 396 (H): CA 53.700 53.700 57.672 -3.973 RESID 396 (H): CB 32.200 32.200 27.914 4.286 RESID 396 (H): H 8.120 8.120 8.127 -0.007 RESID 397 (M): N 121.200 121.200 117.709 3.491 RESID 397 (M): HA 4.320 4.320 4.663 -0.343 RESID 397 (M): C 175.400 175.400 176.469 -1.069 RESID 397 (M): CA 55.000 55.000 54.827 0.173 RESID 397 (M): CB 32.500 32.500 33.518 -1.018 RESID 397 (M): H 8.300 8.300 7.578 0.722 RESID 398 (Q): N 122.100 122.100 117.832 4.268 RESID 398 (Q): HA 4.190 4.190 4.417 -0.227 RESID 398 (Q): C 174.800 174.800 175.131 -0.331 RESID 398 (Q): CA 55.200 55.200 56.075 -0.875 RESID 398 (Q): CB 28.900 28.900 28.946 -0.046 RESID 398 (Q): H 8.540 8.540 8.587 -0.047 RESID 399 (K): N 123.000 123.000 117.828 5.172 RESID 399 (K): HA 4.220 4.220 4.530 -0.310 RESID 399 (K): C 174.800 174.800 175.826 -1.026 RESID 399 (K): CA 55.600 55.600 56.544 -0.944 RESID 399 (K): CB 33.000 33.000 32.763 0.237 RESID 399 (K): H 8.180 8.180 8.222 -0.042 RESID 400 (E): N 122.000 122.000 118.501 3.499 RESID 400 (E): HA 4.430 4.430 4.549 -0.119 RESID 400 (E): C 176.400 176.400 175.573 0.827 RESID 400 (E): CA 55.400 55.400 55.675 -0.275 RESID 400 (E): CB 31.400 31.400 31.224 0.176 RESID 400 (E): H 8.350 8.350 8.072 0.278 RESID 401 (G): N 109.500 109.500 108.093 1.407 RESID 401 (G): C 171.500 171.500 173.084 -1.584 RESID 401 (G): CA 43.700 43.700 44.539 -0.839 RESID 401 (G): H 9.050 9.050 7.915 1.135 RESID 402 (P): HA 4.420 4.420 4.510 -0.090 RESID 402 (P): C 173.900 173.900 176.932 -3.032 RESID 402 (P): CA 61.900 61.900 64.648 -2.748 RESID 402 (P): CB 32.200 32.200 32.437 -0.237 RESID 403 (E): N 119.600 119.600 117.392 2.208 RESID 403 (E): HA 3.960 3.960 4.366 -0.406 RESID 403 (E): C 177.300 177.300 174.945 2.355 RESID 403 (E): CA 58.100 58.100 57.174 0.926 RESID 403 (E): CB 29.000 29.000 30.483 -1.483 RESID 403 (E): H 8.420 8.420 8.491 -0.071 RESID 404 (G): N 112.800 112.800 106.608 6.192 RESID 404 (G): C 173.300 173.300 173.986 -0.686 RESID 404 (G): CA 44.900 44.900 45.292 -0.392 RESID 404 (G): H 8.500 8.500 8.297 0.203 RESID 405 (A): N 120.000 120.000 124.191 -4.191 RESID 405 (A): HA 4.550 4.550 4.303 0.247 RESID 405 (A): C 174.100 174.100 175.757 -1.657 RESID 405 (A): CA 50.500 50.500 51.791 -1.291 RESID 405 (A): CB 20.800 20.800 17.082 3.718 RESID 405 (A): H 8.360 8.360 8.293 0.067 RESID 406 (N): N 115.500 115.500 116.955 -1.455 RESID 406 (N): HA 5.190 5.190 5.241 -0.051 RESID 406 (N): C 172.900 172.900 174.624 -1.724 RESID 406 (N): CA 52.600 52.600 51.506 1.094 RESID 406 (N): CB 40.900 40.900 38.607 2.293 RESID 406 (N): H 7.690 7.690 7.958 -0.268 RESID 407 (L): N 123.400 123.400 120.571 2.829 RESID 407 (L): HA 4.960 4.960 4.253 0.707 RESID 407 (L): C 174.900 174.900 176.639 -1.739 RESID 407 (L): CA 53.100 53.100 56.384 -3.284 RESID 407 (L): CB 45.400 45.400 41.465 3.935 RESID 407 (L): H 9.290 9.290 7.681 1.609 RESID 408 (F): N 118.700 118.700 123.119 -4.419 RESID 408 (F): HA 5.300 5.300 4.497 0.803 RESID 408 (F): C 174.200 174.200 175.664 -1.464 RESID 408 (F): CA 56.300 56.300 57.675 -1.375 RESID 408 (F): CB 42.700 42.700 37.730 4.970 RESID 408 (F): H 9.150 9.150 8.036 1.114 RESID 409 (I): N 120.800 120.800 122.351 -1.551 RESID 409 (I): HA 4.970 4.970 4.495 0.475 RESID 409 (I): C 173.900 173.900 175.239 -1.339 RESID 409 (I): CA 59.000 59.000 61.188 -2.188 RESID 409 (I): CB 40.400 40.400 38.308 2.092 RESID 409 (I): H 8.380 8.380 8.323 0.057 RESID 410 (Y): N 123.200 123.200 123.929 -0.729 RESID 410 (Y): HA 4.940 4.940 4.890 0.050 RESID 410 (Y): C 174.300 174.300 174.340 -0.040 RESID 410 (Y): CA 56.200 56.200 56.819 -0.619 RESID 410 (Y): CB 40.800 40.800 39.025 1.775 RESID 410 (Y): H 9.440 9.440 8.577 0.863 RESID 411 (H): N 112.100 112.100 119.345 -7.245 RESID 411 (H): HA 4.450 4.450 4.463 -0.013 RESID 411 (H): C 173.300 173.300 175.987 -2.687 RESID 411 (H): CA 55.900 55.900 56.421 -0.521 RESID 411 (H): CB 26.200 26.200 29.394 -3.194 RESID 411 (H): H 8.580 8.580 8.186 0.394 RESID 412 (L): N 115.100 115.100 117.754 -2.654 RESID 412 (L): HA 3.960 3.960 4.468 -0.508 RESID 412 (L): C 175.100 175.100 175.188 -0.088 RESID 412 (L): CA 52.400 52.400 53.837 -1.437 RESID 412 (L): CB 42.000 42.000 41.363 0.637 RESID 412 (L): H 7.560 7.560 7.586 -0.026 RESID 413 (P): HA 4.270 4.270 4.397 -0.127 RESID 413 (P): C 177.600 177.600 177.979 -0.379 RESID 413 (P): CA 62.300 62.300 63.159 -0.859 RESID 413 (P): CB 32.200 32.200 32.260 -0.060 RESID 414 (Q): N 125.500 125.500 118.557 6.943 RESID 414 (Q): HA 4.080 4.080 4.286 -0.206 RESID 414 (Q): C 175.400 175.400 175.849 -0.449 RESID 414 (Q): CA 57.000 57.000 57.860 -0.860 RESID 414 (Q): CB 28.500 28.500 28.780 -0.280 RESID 414 (Q): H 9.170 9.170 8.794 0.376 RESID 415 (E): N 115.300 115.300 118.526 -3.226 RESID 415 (E): HA 4.260 4.260 4.624 -0.364 RESID 415 (E): C 176.700 176.700 175.232 1.468 RESID 415 (E): CA 58.700 58.700 55.853 2.847 RESID 415 (E): CB 28.300 28.300 30.827 -2.527 RESID 415 (E): H 9.390 9.390 8.783 0.607 RESID 416 (F): N 121.700 121.700 118.460 3.240 RESID 416 (F): HA 4.610 4.610 5.085 -0.475 RESID 416 (F): C 176.400 176.400 175.691 0.709 RESID 416 (F): CA 57.400 57.400 56.753 0.647 RESID 416 (F): CB 38.700 38.700 43.084 -4.384 RESID 416 (F): H 7.610 7.610 7.623 -0.013 RESID 417 (G): N 113.000 113.000 107.821 5.179 RESID 417 (G): C 174.300 174.300 172.928 1.372 RESID 417 (G): CA 42.900 42.900 46.320 -3.420 RESID 417 (G): H 9.740 9.740 9.511 0.229 RESID 418 (D): N 121.500 121.500 117.566 3.934 RESID 418 (D): HA 3.940 3.940 4.728 -0.788 RESID 418 (D): C 177.900 177.900 177.087 0.813 RESID 418 (D): CA 57.600 57.600 54.905 2.695 RESID 418 (D): CB 39.700 39.700 40.982 -1.282 RESID 418 (D): H 8.680 8.680 8.179 0.501 RESID 419 (Q): N 116.400 116.400 120.535 -4.135 RESID 419 (Q): HA 3.910 3.910 4.183 -0.273 RESID 419 (Q): C 177.600 177.600 175.680 1.920 RESID 419 (Q): CA 58.000 58.000 58.249 -0.249 RESID 419 (Q): CB 27.400 27.400 28.563 -1.163 RESID 419 (Q): H 8.780 8.780 8.538 0.242 RESID 420 (D): N 117.500 117.500 116.069 1.431 RESID 420 (D): HA 4.010 4.010 4.650 -0.640 RESID 420 (D): C 178.000 178.000 177.652 0.348 RESID 420 (D): CA 56.700 56.700 53.658 3.042 RESID 420 (D): CB 39.800 39.800 40.232 -0.432 RESID 420 (D): H 7.210 7.210 8.287 -1.077 RESID 421 (I): N 117.000 117.000 121.227 -4.227 RESID 421 (I): HA 4.080 4.080 4.147 -0.067 RESID 421 (I): C 176.500 176.500 177.040 -0.540 RESID 421 (I): CA 64.000 64.000 63.788 0.212 RESID 421 (I): CB 37.300 37.300 38.094 -0.794 RESID 421 (I): H 7.610 7.610 7.876 -0.266 RESID 422 (L): N 123.200 123.200 119.660 3.540 RESID 422 (L): HA 3.760 3.760 4.149 -0.389 RESID 422 (L): C 177.800 177.800 178.244 -0.444 RESID 422 (L): CA 58.600 58.600 57.805 0.795 RESID 422 (L): CB 41.200 41.200 41.152 0.048 RESID 422 (L): H 7.870 7.870 8.129 -0.259 RESID 423 (Q): N 115.600 115.600 116.526 -0.926 RESID 423 (Q): HA 3.880 3.880 4.299 -0.419 RESID 423 (Q): C 177.800 177.800 176.728 1.072 RESID 423 (Q): CA 58.600 58.600 57.564 1.036 RESID 423 (Q): CB 27.900 27.900 28.834 -0.934 RESID 423 (Q): H 7.860 7.860 7.707 0.153 RESID 424 (M): N 115.500 115.500 118.355 -2.855 RESID 424 (M): HA 3.910 3.910 4.532 -0.622 RESID 424 (M): C 175.500 175.500 175.752 -0.252 RESID 424 (M): CA 57.800 57.800 55.901 1.899 RESID 424 (M): CB 34.300 34.300 34.255 0.044 RESID 424 (M): H 7.560 7.560 7.947 -0.387 RESID 425 (F): N 112.300 112.300 115.627 -3.327 RESID 425 (F): HA 4.700 4.700 4.893 -0.193 RESID 425 (F): C 177.300 177.300 177.195 0.105 RESID 425 (F): CA 59.900 59.900 58.954 0.946 RESID 425 (F): CB 38.500 38.500 40.903 -2.403 RESID 425 (F): H 7.680 7.680 7.783 -0.103 RESID 426 (M): N 127.400 127.400 120.192 7.208 RESID 426 (M): HA 4.630 4.630 4.571 0.059 RESID 426 (M): C 173.800 173.800 175.006 -1.206 RESID 426 (M): CA 59.100 59.100 58.382 0.718 RESID 426 (M): CB 31.800 31.800 30.385 1.415 RESID 426 (M): H 8.540 8.540 7.678 0.862 RESID 427 (P): HA 4.010 4.010 4.209 -0.199 RESID 427 (P): C 176.800 176.800 176.122 0.678 RESID 427 (P): CA 65.200 65.200 63.743 1.457 RESID 427 (P): CB 30.600 30.600 31.159 -0.559 RESID 428 (F): N 110.000 110.000 117.349 -7.349 RESID 428 (F): HA 4.270 4.270 4.693 -0.423 RESID 428 (F): C 174.600 174.600 175.613 -1.013 RESID 428 (F): CA 57.700 57.700 59.024 -1.324 RESID 428 (F): CB 38.000 38.000 41.811 -3.811 RESID 428 (F): H 6.560 6.560 7.868 -1.308 RESID 429 (G): N 105.500 105.500 105.722 -0.222 RESID 429 (G): C 170.100 170.100 171.943 -1.843 RESID 429 (G): CA 44.400 44.400 45.010 -0.610 RESID 429 (G): H 7.650 7.650 7.878 -0.228 RESID 430 (N): N 117.400 117.400 118.428 -1.028 RESID 430 (N): HA 4.630 4.630 4.536 0.094 RESID 430 (N): C 173.200 173.200 176.281 -3.081 RESID 430 (N): CA 52.600 52.600 52.657 -0.057 RESID 430 (N): CB 37.200 37.200 39.250 -2.050 RESID 430 (N): H 9.020 9.020 8.489 0.531 RESID 431 (V): N 128.000 128.000 123.150 4.850 RESID 431 (V): HA 3.750 3.750 3.815 -0.065 RESID 431 (V): C 176.400 176.400 176.853 -0.453 RESID 431 (V): CA 61.800 61.800 62.214 -0.414 RESID 431 (V): CB 31.900 31.900 32.224 -0.324 RESID 431 (V): H 8.480 8.480 8.462 0.018 RESID 432 (I): N 128.000 128.000 118.669 9.331 RESID 432 (I): HA 3.920 3.920 3.582 0.338 RESID 432 (I): C 176.100 176.100 176.065 0.035 RESID 432 (I): CA 62.500 62.500 64.188 -1.688 RESID 432 (I): CB 37.400 37.400 36.937 0.463 RESID 432 (I): H 8.840 8.840 8.600 0.240 RESID 433 (S): N 113.600 113.600 114.492 -0.892 RESID 433 (S): HA 4.440 4.440 4.637 -0.197 RESID 433 (S): C 171.000 171.000 172.060 -1.060 RESID 433 (S): CA 57.300 57.300 57.400 -0.100 RESID 433 (S): CB 65.200 65.200 65.254 -0.054 RESID 433 (S): H 7.280 7.280 8.005 -0.725 RESID 434 (A): N 125.700 125.700 127.479 -1.779 RESID 434 (A): HA 4.910 4.910 4.660 0.250 RESID 434 (A): C 174.600 174.600 176.153 -1.553 RESID 434 (A): CA 51.000 51.000 50.932 0.068 RESID 434 (A): CB 21.200 21.200 21.209 -0.008 RESID 434 (A): H 8.270 8.270 8.339 -0.069 RESID 435 (K): N 120.900 120.900 122.319 -1.419 RESID 435 (K): HA 4.470 4.470 4.663 -0.193 RESID 435 (K): C 173.800 173.800 173.952 -0.152 RESID 435 (K): CA 53.700 53.700 54.722 -1.022 RESID 435 (K): CB 36.400 36.400 36.002 0.399 RESID 435 (K): H 8.490 8.490 7.830 0.660 RESID 436 (V): N 122.200 122.200 119.279 2.921 RESID 436 (V): HA 3.920 3.920 4.412 -0.492 RESID 436 (V): C 175.100 175.100 174.630 0.470 RESID 436 (V): CA 63.600 63.600 62.440 1.160 RESID 436 (V): CB 33.500 33.500 34.609 -1.109 RESID 436 (V): H 8.390 8.390 8.251 0.139 RESID 437 (F): N 125.900 125.900 126.508 -0.608 RESID 437 (F): HA 4.400 4.400 4.734 -0.334 RESID 437 (F): C 173.600 173.600 174.960 -1.360 RESID 437 (F): CA 57.700 57.700 57.846 -0.146 RESID 437 (F): CB 39.000 39.000 40.757 -1.757 RESID 437 (F): H 8.250 8.250 8.850 -0.600 RESID 438 (I): N 121.900 121.900 120.065 1.835 RESID 438 (I): HA 4.460 4.460 4.487 -0.027 RESID 438 (I): C 175.700 175.700 174.943 0.757 RESID 438 (I): CA 58.300 58.300 61.041 -2.741 RESID 438 (I): CB 39.700 39.700 38.041 1.659 RESID 438 (I): H 8.520 8.520 7.833 0.687 RESID 439 (D): N 126.500 126.500 119.196 7.304 RESID 439 (D): HA 4.580 4.580 4.283 0.297 RESID 439 (D): C 176.300 176.300 176.277 0.023 RESID 439 (D): CA 53.600 53.600 55.463 -1.863 RESID 439 (D): CB 42.300 42.300 39.721 2.579 RESID 439 (D): H 8.730 8.730 8.286 0.444 RESID 440 (K): N 127.300 127.300 113.266 14.034 RESID 440 (K): HA 4.070 4.070 3.883 0.187 RESID 440 (K): C 176.900 176.900 176.144 0.756 RESID 440 (K): CA 57.800 57.800 59.225 -1.425 RESID 440 (K): CB 32.100 32.100 31.206 0.894 RESID 440 (K): H 8.930 8.930 8.387 0.543 RESID 441 (Q): N 117.400 117.400 115.113 2.287 RESID 441 (Q): HA 4.230 4.230 4.605 -0.375 RESID 441 (Q): C 177.200 177.200 176.111 1.089 RESID 441 (Q): CA 57.600 57.600 55.752 1.848 RESID 441 (Q): CB 28.800 28.800 30.691 -1.891 RESID 441 (Q): H 8.650 8.650 8.153 0.497 RESID 442 (T): N 107.300 107.300 115.879 -8.579 RESID 442 (T): HA 4.290 4.290 4.235 0.055 RESID 442 (T): C 175.100 175.100 174.517 0.583 RESID 442 (T): CA 61.200 61.200 63.800 -2.600 RESID 442 (T): CB 70.300 70.300 68.920 1.380 RESID 442 (T): H 7.830 7.830 7.642 0.188 RESID 443 (N): N 117.300 117.300 118.451 -1.151 RESID 443 (N): HA 4.300 4.300 4.262 0.038 RESID 443 (N): C 173.400 173.400 173.392 0.008 RESID 443 (N): CA 54.300 54.300 53.923 0.377 RESID 443 (N): CB 37.600 37.600 36.708 0.892 RESID 443 (N): H 8.470 8.470 7.871 0.599 RESID 444 (L): N 118.000 118.000 119.546 -1.546 RESID 444 (L): HA 4.560 4.560 4.527 0.033 RESID 444 (L): C 176.700 176.700 177.881 -1.181 RESID 444 (L): CA 53.300 53.300 54.072 -0.772 RESID 444 (L): CB 43.500 43.500 43.254 0.246 RESID 444 (L): H 7.660 7.660 7.263 0.397 RESID 445 (S): N 115.500 115.500 114.251 1.249 RESID 445 (S): HA 4.460 4.460 3.864 0.596 RESID 445 (S): C 176.500 176.500 173.599 2.901 RESID 445 (S): CA 57.900 57.900 60.349 -2.449 RESID 445 (S): CB 63.500 63.500 62.680 0.820 RESID 445 (S): H 8.840 8.840 8.894 -0.054 RESID 446 (K): N 125.200 125.200 117.883 7.317 RESID 446 (K): HA 4.500 4.500 4.295 0.205 RESID 446 (K): C 176.100 176.100 174.397 1.703 RESID 446 (K): CA 56.300 56.300 55.318 0.982 RESID 446 (K): CB 32.200 32.200 35.389 -3.189 RESID 446 (K): H 9.230 9.230 7.716 1.514 RESID 447 (C): N 113.000 113.000 116.497 -3.497 RESID 447 (C): C 172.500 172.500 173.470 -0.970 RESID 447 (C): CA 60.400 60.400 57.267 3.134 RESID 447 (C): CB 24.900 24.900 28.057 -3.157 RESID 447 (C): H 10.020 10.020 8.348 1.672 RESID 448 (F): N 115.200 115.200 115.529 -0.329 RESID 448 (F): HA 5.340 5.340 4.411 0.929 RESID 448 (F): C 172.400 172.400 173.656 -1.256 RESID 448 (F): CA 54.700 54.700 55.447 -0.747 RESID 448 (F): CB 42.000 42.000 40.278 1.722 RESID 448 (F): H 7.810 7.810 6.864 0.946 RESID 449 (G): N 107.700 107.700 106.182 1.518 RESID 449 (G): C 170.100 170.100 172.340 -2.240 RESID 449 (G): CA 45.200 45.200 43.583 1.617 RESID 449 (G): H 9.310 9.310 8.443 0.867 RESID 450 (F): N 119.900 119.900 114.285 5.615 RESID 450 (F): HA 5.430 5.430 5.345 0.085 RESID 450 (F): C 172.800 172.800 172.978 -0.178 RESID 450 (F): CA 55.000 55.000 56.605 -1.605 RESID 450 (F): CB 43.600 43.600 41.124 2.476 RESID 450 (F): H 8.760 8.760 8.065 0.695 RESID 451 (V): N 123.800 123.800 117.820 5.980 RESID 451 (V): HA 4.290 4.290 4.378 -0.088 RESID 451 (V): C 172.400 172.400 175.991 -3.591 RESID 451 (V): CA 59.800 59.800 61.054 -1.254 RESID 451 (V): CB 36.100 36.100 36.082 0.018 RESID 451 (V): H 7.930 7.930 8.312 -0.382 RESID 452 (S): N 119.600 119.600 121.337 -1.737 RESID 452 (S): HA 5.120 5.120 5.028 0.092 RESID 452 (S): C 173.200 173.200 173.670 -0.470 RESID 452 (S): CA 55.700 55.700 57.448 -1.748 RESID 452 (S): CB 66.100 66.100 62.119 3.981 RESID 452 (S): H 8.540 8.540 8.706 -0.166 RESID 453 (Y): N 121.400 121.400 122.258 -0.858 RESID 453 (Y): HA 5.380 5.380 4.386 0.994 RESID 453 (Y): C 173.600 173.600 176.954 -3.354 RESID 453 (Y): CA 56.500 56.500 60.777 -4.277 RESID 453 (Y): CB 42.200 42.200 39.066 3.134 RESID 453 (Y): H 8.380 8.380 7.585 0.795 RESID 454 (D): N 113.300 113.300 122.478 -9.178 RESID 454 (D): HA 4.490 4.490 4.447 0.043 RESID 454 (D): C 176.100 176.100 175.398 0.702 RESID 454 (D): CA 52.800 52.800 55.886 -3.086 RESID 454 (D): CB 40.400 40.400 41.621 -1.221 RESID 454 (D): H 7.860 7.860 8.382 -0.522 RESID 455 (N): N 113.800 113.800 112.715 1.085 RESID 455 (N): HA 5.050 5.050 5.113 -0.063 RESID 455 (N): C 173.100 173.100 173.428 -0.328 RESID 455 (N): CA 50.700 50.700 51.595 -0.895 RESID 455 (N): CB 41.100 41.100 40.253 0.847 RESID 455 (N): H 7.200 7.200 7.957 -0.757 RESID 456 (P): HA 4.170 4.170 4.461 -0.291 RESID 456 (P): C 177.300 177.300 178.513 -1.213 RESID 456 (P): CA 64.200 64.200 65.219 -1.019 RESID 456 (P): CB 32.300 32.300 32.289 0.011 RESID 457 (V): N 120.900 120.900 116.683 4.217 RESID 457 (V): HA 3.620 3.620 4.091 -0.471 RESID 457 (V): C 179.000 179.000 176.929 2.071 RESID 457 (V): CA 65.900 65.900 63.504 2.396 RESID 457 (V): CB 30.800 30.800 31.674 -0.874 RESID 457 (V): H 8.120 8.120 7.914 0.206 RESID 458 (S): N 117.800 117.800 114.807 2.993 RESID 458 (S): HA 3.940 3.940 4.456 -0.516 RESID 458 (S): C 173.600 173.600 175.687 -2.087 RESID 458 (S): CA 61.100 61.100 59.891 1.209 RESID 458 (S): CB 62.400 62.400 63.329 -0.929 RESID 458 (S): H 7.830 7.830 7.349 0.481 RESID 459 (A): N 120.000 120.000 123.847 -3.847 RESID 459 (A): HA 3.750 3.750 3.527 0.223 RESID 459 (A): C 178.100 178.100 178.682 -0.582 RESID 459 (A): CA 54.500 54.500 53.128 1.372 RESID 459 (A): CB 17.900 17.900 18.611 -0.712 RESID 459 (A): H 6.370 6.370 7.524 -1.154 RESID 460 (Q): N 116.100 116.100 120.143 -4.043 RESID 460 (Q): HA 3.830 3.830 3.992 -0.162 RESID 460 (Q): C 178.000 178.000 176.990 1.010 RESID 460 (Q): CA 58.500 58.500 58.693 -0.193 RESID 460 (Q): CB 27.400 27.400 28.633 -1.233 RESID 460 (Q): H 7.710 7.710 7.935 -0.225 RESID 461 (A): N 122.800 122.800 118.554 4.246 RESID 461 (A): HA 3.960 3.960 4.342 -0.382 RESID 461 (A): C 179.500 179.500 177.280 2.220 RESID 461 (A): CA 54.500 54.500 52.914 1.586 RESID 461 (A): CB 17.500 17.500 18.371 -0.871 RESID 461 (A): H 7.880 7.880 7.472 0.408 RESID 462 (A): N 121.400 121.400 118.712 2.688 RESID 462 (A): HA 2.400 2.400 3.779 -1.379 RESID 462 (A): C 179.400 179.400 176.988 2.412 RESID 462 (A): CA 54.100 54.100 52.324 1.776 RESID 462 (A): CB 18.700 18.700 19.922 -1.222 RESID 462 (A): H 7.860 7.860 7.600 0.260 RESID 463 (I): N 118.600 118.600 118.728 -0.128 RESID 463 (I): HA 3.240 3.240 4.130 -0.890 RESID 463 (I): C 177.500 177.500 177.181 0.319 RESID 463 (I): CA 66.000 66.000 62.969 3.031 RESID 463 (I): CB 38.300 38.300 39.425 -1.125 RESID 463 (I): H 8.090 8.090 7.550 0.540 RESID 464 (Q): N 117.000 117.000 118.168 -1.168 RESID 464 (Q): HA 3.870 3.870 4.180 -0.310 RESID 464 (Q): C 177.700 177.700 176.177 1.523 RESID 464 (Q): CA 58.200 58.200 56.834 1.366 RESID 464 (Q): CB 27.900 27.900 28.279 -0.379 RESID 464 (Q): H 7.780 7.780 7.812 -0.032 RESID 465 (A): N 117.200 117.200 119.090 -1.890 RESID 465 (A): HA 4.230 4.230 4.485 -0.255 RESID 465 (A): C 179.200 179.200 175.990 3.210 RESID 465 (A): CA 53.800 53.800 52.265 1.535 RESID 465 (A): CB 21.100 21.100 19.591 1.509 RESID 465 (A): H 7.540 7.540 7.847 -0.307 RESID 466 (M): N 110.800 110.800 117.649 -6.849 RESID 466 (M): HA 4.820 4.820 4.628 0.192 RESID 466 (M): C 177.600 177.600 176.176 1.424 RESID 466 (M): CA 53.300 53.300 56.002 -2.703 RESID 466 (M): CB 31.600 31.600 34.353 -2.753 RESID 466 (M): H 8.230 8.230 7.629 0.601 RESID 467 (N): N 119.100 119.100 119.818 -0.718 RESID 467 (N): HA 4.490 4.490 4.651 -0.161 RESID 467 (N): C 176.300 176.300 175.410 0.890 RESID 467 (N): CA 56.200 56.200 53.813 2.387 RESID 467 (N): CB 38.200 38.200 37.715 0.485 RESID 467 (N): H 8.560 8.560 8.065 0.495 RESID 468 (G): N 117.900 117.900 103.079 14.821 RESID 468 (G): C 172.800 172.800 173.063 -0.263 RESID 468 (G): CA 45.300 45.300 44.965 0.335 RESID 468 (G): H 8.930 8.930 7.767 1.163 RESID 469 (F): N 123.300 123.300 121.042 2.258 RESID 469 (F): HA 4.190 4.190 4.683 -0.493 RESID 469 (F): C 174.400 174.400 174.587 -0.187 RESID 469 (F): CA 58.700 58.700 57.871 0.829 RESID 469 (F): CB 40.600 40.600 40.697 -0.097 RESID 469 (F): H 7.950 7.950 7.617 0.333 RESID 470 (Q): N 129.200 129.200 119.503 9.697 RESID 470 (Q): HA 4.590 4.590 4.108 0.482 RESID 470 (Q): C 174.100 174.100 174.017 0.083 RESID 470 (Q): CA 55.500 55.500 56.746 -1.246 RESID 470 (Q): CB 28.800 28.800 28.236 0.564 RESID 470 (Q): H 8.330 8.330 8.312 0.018 RESID 471 (I): N 126.300 126.300 123.934 2.366 RESID 471 (I): HA 4.170 4.170 4.359 -0.189 RESID 471 (I): C 175.400 175.400 175.194 0.206 RESID 471 (I): CA 59.600 59.600 60.230 -0.630 RESID 471 (I): CB 39.100 39.100 40.810 -1.710 RESID 471 (I): H 8.440 8.440 7.929 0.511 RESID 472 (G): N 117.500 117.500 114.232 3.268 RESID 472 (G): C 174.700 174.700 174.615 0.085 RESID 472 (G): CA 46.500 46.500 45.461 1.039 RESID 472 (G): H 8.980 8.980 8.492 0.488 RESID 473 (M): N 124.100 124.100 118.978 5.122 RESID 473 (M): HA 4.380 4.380 4.501 -0.121 RESID 473 (M): C 175.700 175.700 176.099 -0.399 RESID 473 (M): CA 55.000 55.000 56.478 -1.478 RESID 473 (M): CB 32.900 32.900 32.102 0.798 RESID 473 (M): H 9.070 9.070 8.396 0.674 RESID 474 (K): N 118.700 118.700 118.105 0.595 RESID 474 (K): HA 4.480 4.480 4.575 -0.095 RESID 474 (K): C 174.300 174.300 174.542 -0.242 RESID 474 (K): CA 54.600 54.600 54.669 -0.069 RESID 474 (K): CB 35.100 35.100 35.360 -0.260 RESID 474 (K): H 7.770 7.770 7.260 0.510 RESID 475 (R): N 119.600 119.600 119.184 0.416 RESID 475 (R): HA 4.800 4.800 4.372 0.428 RESID 475 (R): C 175.700 175.700 174.287 1.413 RESID 475 (R): CA 54.000 54.000 55.362 -1.362 RESID 475 (R): CB 31.300 31.300 30.712 0.588 RESID 475 (R): H 8.350 8.350 8.426 -0.076 RESID 476 (L): N 123.500 123.500 122.310 1.190 RESID 476 (L): HA 4.430 4.430 4.414 0.016 RESID 476 (L): C 177.600 177.600 175.655 1.945 RESID 476 (L): CA 55.500 55.500 54.148 1.352 RESID 476 (L): CB 42.800 42.800 42.675 0.125 RESID 476 (L): H 9.130 9.130 8.455 0.675 RESID 477 (K): N 123.200 123.200 126.036 -2.836 RESID 477 (K): HA 5.160 5.160 4.577 0.583 RESID 477 (K): C 174.100 174.100 174.039 0.061 RESID 477 (K): CA 54.500 54.500 54.818 -0.318 RESID 477 (K): CB 34.900 34.900 35.472 -0.572 RESID 477 (K): H 8.090 8.090 8.422 -0.332 RESID 478 (V): N 127.100 127.100 122.936 4.164 RESID 478 (V): HA 4.900 4.900 4.710 0.190 RESID 478 (V): C 173.700 173.700 173.434 0.266 RESID 478 (V): CA 61.000 61.000 60.184 0.817 RESID 478 (V): CB 33.700 33.700 34.560 -0.860 RESID 478 (V): H 8.820 8.820 8.520 0.300 RESID 479 (Q): N 123.600 123.600 121.371 2.229 RESID 479 (Q): HA 4.810 4.810 4.676 0.134 RESID 479 (Q): C 173.600 173.600 173.884 -0.284 RESID 479 (Q): CA 53.200 53.200 53.794 -0.594 RESID 479 (Q): CB 33.500 33.500 32.631 0.869 RESID 479 (Q): H 9.130 9.130 8.553 0.577 RESID 480 (L): N 123.200 123.200 121.897 1.303 RESID 480 (L): HA 4.440 4.440 4.673 -0.233 RESID 480 (L): C 177.100 177.100 176.305 0.795 RESID 480 (L): CA 54.600 54.600 53.825 0.775 RESID 480 (L): CB 42.400 42.400 43.876 -1.476 RESID 480 (L): H 8.840 8.840 8.235 0.605 RESID 481 (K): N 124.500 124.500 119.683 4.817 RESID 481 (K): HA 4.310 4.310 3.998 0.312 RESID 481 (K): C 175.200 175.200 176.662 -1.462 RESID 481 (K): CA 56.700 56.700 57.827 -1.127 RESID 481 (K): CB 33.100 33.100 30.290 2.810 RESID 481 (K): H 8.400 8.400 8.518 -0.118 RESID 482 (R): N 126.600 126.600 117.225 9.375 RESID 482 (R): HA 4.350 4.350 4.052 0.298 RESID 482 (R): C 175.800 175.800 175.892 -0.092 RESID 482 (R): CA 55.600 55.600 57.230 -1.631 RESID 482 (R): CB 31.100 31.100 29.941 1.159 RESID 482 (R): H 8.770 8.770 8.185 0.585 RESID 483 (S): N 118.100 118.100 112.372 5.728 RESID 483 (S): HA 4.400 4.400 4.646 -0.246 RESID 483 (S): C 174.200 174.200 172.369 1.831 RESID 483 (S): CA 58.000 58.000 57.661 0.339 RESID 483 (S): CB 63.500 63.500 65.877 -2.377 RESID 483 (S): H 8.610 8.610 7.695 0.915 RESID 484 (K): N 123.000 123.000 120.036 2.964 RESID 484 (K): HA 4.210 4.210 4.443 -0.233 RESID 484 (K): C 175.900 175.900 174.948 0.952 RESID 484 (K): CA 56.300 56.300 56.276 0.024 RESID 484 (K): CB 32.500 32.500 33.528 -1.028 RESID 484 (K): H 8.560 8.560 8.526 0.034 RESID 485 (N): N 119.600 119.600 118.509 1.091 RESID 485 (N): HA 4.600 4.600 4.925 -0.325 RESID 485 (N): C 174.400 174.400 175.187 -0.787 RESID 485 (N): CA 52.900 52.900 52.599 0.301 RESID 485 (N): CB 38.400 38.400 40.281 -1.881 RESID 485 (N): H 8.560 8.560 7.890 0.670 RESID 486 (D): N 121.100 121.100 119.725 1.375 RESID 486 (D): HA 4.520 4.520 4.462 0.058 RESID 486 (D): C 175.700 175.700 176.672 -0.972 RESID 486 (D): CA 54.000 54.000 55.245 -1.245 RESID 486 (D): CB 40.800 40.800 40.886 -0.086 RESID 486 (D): H 8.250 8.250 8.701 -0.451 RESID 487 (S): N 115.400 115.400 113.170 2.230 RESID 487 (S): HA 4.310 4.310 4.044 0.266 RESID 487 (S): C 172.800 172.800 173.351 -0.551 RESID 487 (S): CA 57.700 57.700 59.843 -2.143 RESID 487 (S): CB 63.600 63.600 62.964 0.636 RESID 487 (S): H 8.090 8.090 8.347 -0.257 RESID 488 (K): N 122.300 122.300 120.308 1.992 RESID 488 (K): HA 4.050 4.050 4.589 -0.539 RESID 488 (K): C 174.500 174.500 173.257 1.243 RESID 488 (K): CA 54.000 54.000 52.422 1.578 RESID 488 (K): CB 32.400 32.400 35.272 -2.872 RESID 488 (K): H 8.090 8.090 8.189 -0.099 RESID 489 (P): HA 4.280 4.280 4.130 0.150 RESID 489 (P): C 175.000 175.000 175.251 -0.251 RESID 489 (P): CA 63.200 63.200 62.775 0.425 RESID 489 (P): CB 31.100 31.100 32.111 -1.011 N HA C CA CB H RESID 396 (H): 5.839 0.320 -0.208 -3.973 4.286 -0.007 RESID 397 (M): 3.491 -0.343 -1.069 0.173 -1.018 0.722 RESID 398 (Q): 4.268 -0.227 -0.331 -0.875 -0.046 -0.047 RESID 399 (K): 5.172 -0.310 -1.026 -0.944 0.237 -0.042 RESID 400 (E): 3.499 -0.119 0.827 -0.275 0.176 0.278 RESID 401 (G): 1.407 ----- -1.584 -0.839 ----- 1.135 RESID 402 (P): ----- -0.090 -3.032 -2.748 -0.237 ----- RESID 403 (E): 2.208 -0.406 2.355 0.926 -1.483 -0.071 RESID 404 (G): 6.192 ----- -0.686 -0.392 ----- 0.203 RESID 405 (A): -4.191 0.247 -1.657 -1.291 3.718 0.067 RESID 406 (N): -1.455 -0.051 -1.724 1.094 2.293 -0.268 RESID 407 (L): 2.829 0.707 -1.739 -3.284 3.935 1.609 RESID 408 (F): -4.419 0.803 -1.464 -1.375 4.970 1.114 RESID 409 (I): -1.551 0.475 -1.339 -2.188 2.092 0.057 RESID 410 (Y): -0.729 0.050 -0.040 -0.619 1.775 0.863 RESID 411 (H): -7.245 -0.013 -2.687 -0.521 -3.194 0.394 RESID 412 (L): -2.654 -0.508 -0.088 -1.437 0.637 -0.026 RESID 413 (P): ----- -0.127 -0.379 -0.859 -0.060 ----- RESID 414 (Q): 6.943 -0.206 -0.449 -0.860 -0.280 0.376 RESID 415 (E): -3.226 -0.364 1.468 2.847 -2.527 0.607 RESID 416 (F): 3.240 -0.475 0.709 0.647 -4.384 -0.013 RESID 417 (G): 5.179 ----- 1.372 -3.420 ----- 0.229 RESID 418 (D): 3.934 -0.788 0.813 2.695 -1.282 0.501 RESID 419 (Q): -4.135 -0.273 1.920 -0.249 -1.163 0.242 RESID 420 (D): 1.431 -0.640 0.348 3.042 -0.432 -1.077 RESID 421 (I): -4.227 -0.067 -0.540 0.212 -0.794 -0.266 RESID 422 (L): 3.540 -0.389 -0.444 0.795 0.048 -0.259 RESID 423 (Q): -0.926 -0.419 1.072 1.036 -0.934 0.153 RESID 424 (M): -2.855 -0.622 -0.252 1.899 0.044 -0.387 RESID 425 (F): -3.327 -0.193 0.105 0.946 -2.403 -0.103 RESID 426 (M): 7.208 0.059 -1.206 0.718 1.415 0.862 RESID 427 (P): ----- -0.199 0.678 1.457 -0.559 ----- RESID 428 (F): -7.349 -0.423 -1.013 -1.324 -3.811 -1.308 RESID 429 (G): -0.222 ----- -1.843 -0.610 ----- -0.228 RESID 430 (N): -1.028 0.094 -3.081 -0.057 -2.050 0.531 RESID 431 (V): 4.850 -0.065 -0.453 -0.414 -0.324 0.018 RESID 432 (I): 9.331 0.338 0.035 -1.688 0.463 0.240 RESID 433 (S): -0.892 -0.197 -1.060 -0.100 -0.054 -0.725 RESID 434 (A): -1.779 0.250 -1.553 0.068 -0.008 -0.069 RESID 435 (K): -1.419 -0.193 -0.152 -1.022 0.399 0.660 RESID 436 (V): 2.921 -0.492 0.470 1.160 -1.109 0.139 RESID 437 (F): -0.608 -0.334 -1.360 -0.146 -1.757 -0.600 RESID 438 (I): 1.835 -0.027 0.757 -2.741 1.659 0.687 RESID 439 (D): 7.304 0.297 0.023 -1.863 2.579 0.444 RESID 440 (K): 14.034 0.187 0.756 -1.425 0.894 0.543 RESID 441 (Q): 2.287 -0.375 1.089 1.848 -1.891 0.497 RESID 442 (T): -8.579 0.055 0.583 -2.600 1.380 0.188 RESID 443 (N): -1.151 0.038 0.008 0.377 0.892 0.599 RESID 444 (L): -1.546 0.033 -1.181 -0.772 0.246 0.397 RESID 445 (S): 1.249 0.596 2.901 -2.449 0.820 -0.054 RESID 446 (K): 7.317 0.205 1.703 0.982 -3.189 1.514 RESID 447 (C): -3.497 ----- -0.970 3.134 -3.157 1.672 RESID 448 (F): -0.329 0.929 -1.256 -0.747 1.722 0.946 RESID 449 (G): 1.518 ----- -2.240 1.617 ----- 0.867 RESID 450 (F): 5.615 0.085 -0.178 -1.605 2.476 0.695 RESID 451 (V): 5.980 -0.088 -3.591 -1.254 0.018 -0.382 RESID 452 (S): -1.737 0.092 -0.470 -1.748 3.981 -0.166 RESID 453 (Y): -0.858 0.994 -3.354 -4.277 3.134 0.795 RESID 454 (D): -9.178 0.043 0.702 -3.086 -1.221 -0.522 RESID 455 (N): 1.085 -0.063 -0.328 -0.895 0.847 -0.757 RESID 456 (P): ----- -0.291 -1.213 -1.019 0.011 ----- RESID 457 (V): 4.217 -0.471 2.071 2.396 -0.874 0.206 RESID 458 (S): 2.993 -0.516 -2.087 1.209 -0.929 0.481 RESID 459 (A): -3.847 0.223 -0.582 1.372 -0.712 -1.154 RESID 460 (Q): -4.043 -0.162 1.010 -0.193 -1.233 -0.225 RESID 461 (A): 4.246 -0.382 2.220 1.586 -0.871 0.408 RESID 462 (A): 2.688 -1.379 2.412 1.776 -1.222 0.260 RESID 463 (I): -0.128 -0.890 0.319 3.031 -1.125 0.540 RESID 464 (Q): -1.168 -0.310 1.523 1.366 -0.379 -0.032 RESID 465 (A): -1.890 -0.255 3.210 1.535 1.509 -0.307 RESID 466 (M): -6.849 0.192 1.424 -2.703 -2.753 0.601 RESID 467 (N): -0.718 -0.161 0.890 2.387 0.485 0.495 RESID 468 (G): 14.821 ----- -0.263 0.335 ----- 1.163 RESID 469 (F): 2.258 -0.493 -0.187 0.829 -0.097 0.333 RESID 470 (Q): 9.697 0.482 0.083 -1.246 0.564 0.018 RESID 471 (I): 2.366 -0.189 0.206 -0.630 -1.710 0.511 RESID 472 (G): 3.268 ----- 0.085 1.039 ----- 0.488 RESID 473 (M): 5.122 -0.121 -0.399 -1.478 0.798 0.674 RESID 474 (K): 0.595 -0.095 -0.242 -0.069 -0.260 0.510 RESID 475 (R): 0.416 0.428 1.413 -1.362 0.588 -0.076 RESID 476 (L): 1.190 0.016 1.945 1.352 0.125 0.675 RESID 477 (K): -2.836 0.583 0.061 -0.318 -0.572 -0.332 RESID 478 (V): 4.164 0.190 0.266 0.817 -0.860 0.300 RESID 479 (Q): 2.229 0.134 -0.284 -0.594 0.869 0.577 RESID 480 (L): 1.303 -0.233 0.795 0.775 -1.476 0.605 RESID 481 (K): 4.817 0.312 -1.462 -1.127 2.810 -0.118 RESID 482 (R): 9.375 0.298 -0.092 -1.631 1.159 0.585 RESID 483 (S): 5.728 -0.246 1.831 0.339 -2.377 0.915 RESID 484 (K): 2.964 -0.233 0.952 0.024 -1.028 0.034 RESID 485 (N): 1.091 -0.325 -0.787 0.301 -1.881 0.670 RESID 486 (D): 1.375 0.058 -0.972 -1.245 -0.086 -0.451 RESID 487 (S): 2.230 0.266 -0.551 -2.143 0.636 -0.257 RESID 488 (K): 1.992 -0.539 1.243 1.578 -2.872 -0.099 RESID 489 (P): ----- 0.150 -0.251 0.425 -1.011 ----- DATA CS_STAT_INFO N RMS: 4.631 ppm Count: 90 Average Difference: -1.343 +/- 4.457 ppm DATA CS_STAT_INFO HA RMS: 0.416 ppm Count: 101 Average Difference: 0.081 +/- 0.410 ppm DATA CS_STAT_INFO C RMS: 1.361 ppm Count: 95 Average Difference: 0.114 +/- 1.363 ppm DATA CS_STAT_INFO CA RMS: 1.630 ppm Count: 95 Average Difference: 0.204 +/- 1.626 ppm DATA CS_STAT_INFO CB RMS: 1.821 ppm Count: 88 Average Difference: 0.093 +/- 1.829 ppm DATA CS_STAT_INFO HN RMS: 0.604 ppm Count: 90 Average Difference: -0.237 +/- 0.558 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 395 (S): N 115.500 115.500 113.635 1.865 RESID 395 (S): HA 4.300 4.300 4.671 -0.371 RESID 395 (S): C 173.900 173.900 173.685 0.215 RESID 395 (S): CA 57.900 57.900 57.442 0.458 RESID 395 (S): CB 63.400 63.400 65.085 -1.685 RESID 395 (S): H 8.200 8.200 8.187 0.013 RESID 396 (H): N 123.500 123.500 117.374 6.126 RESID 396 (H): HA 4.560 4.560 4.770 -0.210 RESID 396 (H): C 174.100 174.100 174.078 0.022 RESID 396 (H): CA 53.700 53.700 56.214 -2.514 RESID 396 (H): CB 32.200 32.200 29.919 2.281 RESID 396 (H): H 8.120 8.120 8.480 -0.360 RESID 397 (M): N 121.200 121.200 118.583 2.617 RESID 397 (M): HA 4.320 4.320 4.562 -0.242 RESID 397 (M): C 175.400 175.400 175.479 -0.079 RESID 397 (M): CA 55.000 55.000 55.069 -0.069 RESID 397 (M): CB 32.500 32.500 34.818 -2.317 RESID 397 (M): H 8.300 8.300 7.437 0.863 RESID 398 (Q): N 122.100 122.100 116.773 5.327 RESID 398 (Q): HA 4.190 4.190 3.883 0.307 RESID 398 (Q): C 174.800 174.800 175.693 -0.893 RESID 398 (Q): CA 55.200 55.200 57.117 -1.917 RESID 398 (Q): CB 28.900 28.900 26.374 2.526 RESID 398 (Q): H 8.540 8.540 8.165 0.375 RESID 399 (K): N 123.000 123.000 116.851 6.149 RESID 399 (K): HA 4.220 4.220 4.543 -0.323 RESID 399 (K): C 174.800 174.800 175.061 -0.261 RESID 399 (K): CA 55.600 55.600 56.027 -0.427 RESID 399 (K): CB 33.000 33.000 34.598 -1.598 RESID 399 (K): H 8.180 8.180 8.208 -0.028 RESID 400 (E): N 122.000 122.000 118.487 3.513 RESID 400 (E): HA 4.430 4.430 5.060 -0.630 RESID 400 (E): C 176.400 176.400 176.378 0.022 RESID 400 (E): CA 55.400 55.400 54.011 1.389 RESID 400 (E): CB 31.400 31.400 32.959 -1.559 RESID 400 (E): H 8.350 8.350 7.945 0.405 RESID 401 (G): N 109.500 109.500 107.056 2.444 RESID 401 (G): C 171.500 171.500 174.426 -2.926 RESID 401 (G): CA 43.700 43.700 43.414 0.286 RESID 401 (G): H 9.050 9.050 8.669 0.381 RESID 402 (P): HA 4.420 4.420 4.467 -0.047 RESID 402 (P): C 173.900 173.900 176.208 -2.308 RESID 402 (P): CA 61.900 61.900 64.048 -2.148 RESID 402 (P): CB 32.200 32.200 32.263 -0.063 RESID 403 (E): N 119.600 119.600 117.607 1.993 RESID 403 (E): HA 3.960 3.960 4.504 -0.544 RESID 403 (E): C 177.300 177.300 175.993 1.307 RESID 403 (E): CA 58.100 58.100 56.513 1.587 RESID 403 (E): CB 29.000 29.000 30.393 -1.393 RESID 403 (E): H 8.420 8.420 8.253 0.167 RESID 404 (G): N 112.800 112.800 106.688 6.112 RESID 404 (G): C 173.300 173.300 173.938 -0.638 RESID 404 (G): CA 44.900 44.900 45.268 -0.368 RESID 404 (G): H 8.500 8.500 8.440 0.060 RESID 405 (A): N 120.000 120.000 123.948 -3.948 RESID 405 (A): HA 4.550 4.550 4.260 0.290 RESID 405 (A): C 174.100 174.100 175.818 -1.718 RESID 405 (A): CA 50.500 50.500 51.993 -1.493 RESID 405 (A): CB 20.800 20.800 17.134 3.666 RESID 405 (A): H 8.360 8.360 8.388 -0.028 RESID 406 (N): N 115.500 115.500 117.029 -1.529 RESID 406 (N): HA 5.190 5.190 5.030 0.160 RESID 406 (N): C 172.900 172.900 174.499 -1.599 RESID 406 (N): CA 52.600 52.600 51.072 1.528 RESID 406 (N): CB 40.900 40.900 38.592 2.308 RESID 406 (N): H 7.690 7.690 8.077 -0.387 RESID 407 (L): N 123.400 123.400 120.286 3.114 RESID 407 (L): HA 4.960 4.960 4.045 0.915 RESID 407 (L): C 174.900 174.900 176.269 -1.369 RESID 407 (L): CA 53.100 53.100 55.967 -2.867 RESID 407 (L): CB 45.400 45.400 41.595 3.805 RESID 407 (L): H 9.290 9.290 7.634 1.656 RESID 408 (F): N 118.700 118.700 122.633 -3.933 RESID 408 (F): HA 5.300 5.300 4.820 0.480 RESID 408 (F): C 174.200 174.200 175.537 -1.337 RESID 408 (F): CA 56.300 56.300 57.193 -0.893 RESID 408 (F): CB 42.700 42.700 37.849 4.851 RESID 408 (F): H 9.150 9.150 8.570 0.580 RESID 409 (I): N 120.800 120.800 120.121 0.679 RESID 409 (I): HA 4.970 4.970 4.046 0.924 RESID 409 (I): C 173.900 173.900 175.577 -1.677 RESID 409 (I): CA 59.000 59.000 62.075 -3.075 RESID 409 (I): CB 40.400 40.400 37.856 2.544 RESID 409 (I): H 8.380 8.380 7.463 0.917 RESID 410 (Y): N 123.200 123.200 123.342 -0.142 RESID 410 (Y): HA 4.940 4.940 4.737 0.203 RESID 410 (Y): C 174.300 174.300 175.019 -0.719 RESID 410 (Y): CA 56.200 56.200 58.174 -1.974 RESID 410 (Y): CB 40.800 40.800 39.297 1.503 RESID 410 (Y): H 9.440 9.440 8.758 0.682 RESID 411 (H): N 112.100 112.100 119.194 -7.094 RESID 411 (H): HA 4.450 4.450 4.201 0.249 RESID 411 (H): C 173.300 173.300 174.914 -1.614 RESID 411 (H): CA 55.900 55.900 58.996 -3.096 RESID 411 (H): CB 26.200 26.200 30.163 -3.963 RESID 411 (H): H 8.580 8.580 8.167 0.413 RESID 412 (L): N 115.100 115.100 115.460 -0.360 RESID 412 (L): HA 3.960 3.960 4.087 -0.127 RESID 412 (L): C 175.100 175.100 174.703 0.397 RESID 412 (L): CA 52.400 52.400 55.047 -2.647 RESID 412 (L): CB 42.000 42.000 41.941 0.059 RESID 412 (L): H 7.560 7.560 8.030 -0.470 RESID 413 (P): HA 4.270 4.270 4.465 -0.195 RESID 413 (P): C 177.600 177.600 177.358 0.242 RESID 413 (P): CA 62.300 62.300 62.628 -0.328 RESID 413 (P): CB 32.200 32.200 32.188 0.012 RESID 414 (Q): N 125.500 125.500 118.586 6.914 RESID 414 (Q): HA 4.080 4.080 4.320 -0.240 RESID 414 (Q): C 175.400 175.400 175.965 -0.565 RESID 414 (Q): CA 57.000 57.000 57.452 -0.452 RESID 414 (Q): CB 28.500 28.500 28.740 -0.240 RESID 414 (Q): H 9.170 9.170 8.694 0.476 RESID 415 (E): N 115.300 115.300 119.036 -3.736 RESID 415 (E): HA 4.260 4.260 4.664 -0.404 RESID 415 (E): C 176.700 176.700 175.042 1.658 RESID 415 (E): CA 58.700 58.700 55.942 2.758 RESID 415 (E): CB 28.300 28.300 30.830 -2.530 RESID 415 (E): H 9.390 9.390 8.652 0.738 RESID 416 (F): N 121.700 121.700 117.842 3.858 RESID 416 (F): HA 4.610 4.610 5.203 -0.593 RESID 416 (F): C 176.400 176.400 175.515 0.885 RESID 416 (F): CA 57.400 57.400 56.768 0.632 RESID 416 (F): CB 38.700 38.700 43.003 -4.303 RESID 416 (F): H 7.610 7.610 7.793 -0.183 RESID 417 (G): N 113.000 113.000 108.003 4.997 RESID 417 (G): C 174.300 174.300 172.726 1.574 RESID 417 (G): CA 42.900 42.900 46.412 -3.512 RESID 417 (G): H 9.740 9.740 9.657 0.083 RESID 418 (D): N 121.500 121.500 116.951 4.549 RESID 418 (D): HA 3.940 3.940 4.845 -0.905 RESID 418 (D): C 177.900 177.900 176.970 0.930 RESID 418 (D): CA 57.600 57.600 54.974 2.626 RESID 418 (D): CB 39.700 39.700 41.358 -1.658 RESID 418 (D): H 8.680 8.680 8.234 0.446 RESID 419 (Q): N 116.400 116.400 120.085 -3.685 RESID 419 (Q): HA 3.910 3.910 4.244 -0.334 RESID 419 (Q): C 177.600 177.600 175.690 1.910 RESID 419 (Q): CA 58.000 58.000 58.146 -0.146 RESID 419 (Q): CB 27.400 27.400 28.731 -1.331 RESID 419 (Q): H 8.780 8.780 8.513 0.267 RESID 420 (D): N 117.500 117.500 115.766 1.734 RESID 420 (D): HA 4.010 4.010 4.700 -0.690 RESID 420 (D): C 178.000 178.000 176.830 1.170 RESID 420 (D): CA 56.700 56.700 53.743 2.957 RESID 420 (D): CB 39.800 39.800 40.054 -0.255 RESID 420 (D): H 7.210 7.210 8.086 -0.876 RESID 421 (I): N 117.000 117.000 120.092 -3.092 RESID 421 (I): HA 4.080 4.080 4.148 -0.068 RESID 421 (I): C 176.500 176.500 177.485 -0.985 RESID 421 (I): CA 64.000 64.000 62.203 1.798 RESID 421 (I): CB 37.300 37.300 38.348 -1.048 RESID 421 (I): H 7.610 7.610 7.940 -0.330 RESID 422 (L): N 123.200 123.200 121.073 2.127 RESID 422 (L): HA 3.760 3.760 4.141 -0.381 RESID 422 (L): C 177.800 177.800 177.789 0.011 RESID 422 (L): CA 58.600 58.600 58.374 0.225 RESID 422 (L): CB 41.200 41.200 41.640 -0.440 RESID 422 (L): H 7.870 7.870 7.908 -0.038 RESID 423 (Q): N 115.600 115.600 117.921 -2.321 RESID 423 (Q): HA 3.880 3.880 4.233 -0.353 RESID 423 (Q): C 177.800 177.800 176.361 1.439 RESID 423 (Q): CA 58.600 58.600 58.231 0.369 RESID 423 (Q): CB 27.900 27.900 28.690 -0.790 RESID 423 (Q): H 7.860 7.860 8.812 -0.952 RESID 424 (M): N 115.500 115.500 115.936 -0.436 RESID 424 (M): HA 3.910 3.910 4.556 -0.646 RESID 424 (M): C 175.500 175.500 175.958 -0.458 RESID 424 (M): CA 57.800 57.800 55.160 2.640 RESID 424 (M): CB 34.300 34.300 34.837 -0.537 RESID 424 (M): H 7.560 7.560 7.780 -0.220 RESID 425 (F): N 112.300 112.300 116.094 -3.794 RESID 425 (F): HA 4.700 4.700 5.029 -0.329 RESID 425 (F): C 177.300 177.300 177.755 -0.455 RESID 425 (F): CA 59.900 59.900 57.634 2.266 RESID 425 (F): CB 38.500 38.500 41.715 -3.215 RESID 425 (F): H 7.680 7.680 7.857 -0.177 RESID 426 (M): N 127.400 127.400 120.823 6.577 RESID 426 (M): HA 4.630 4.630 4.422 0.208 RESID 426 (M): C 173.800 173.800 175.279 -1.479 RESID 426 (M): CA 59.100 59.100 59.247 -0.147 RESID 426 (M): CB 31.800 31.800 30.395 1.405 RESID 426 (M): H 8.540 8.540 8.189 0.351 RESID 427 (P): HA 4.010 4.010 4.177 -0.167 RESID 427 (P): C 176.800 176.800 175.909 0.891 RESID 427 (P): CA 65.200 65.200 63.901 1.299 RESID 427 (P): CB 30.600 30.600 31.054 -0.454 RESID 428 (F): N 110.000 110.000 117.728 -7.728 RESID 428 (F): HA 4.270 4.270 4.722 -0.452 RESID 428 (F): C 174.600 174.600 176.283 -1.683 RESID 428 (F): CA 57.700 57.700 58.889 -1.189 RESID 428 (F): CB 38.000 38.000 39.783 -1.783 RESID 428 (F): H 6.560 6.560 7.344 -0.784 RESID 429 (G): N 105.500 105.500 105.696 -0.196 RESID 429 (G): C 170.100 170.100 172.595 -2.495 RESID 429 (G): CA 44.400 44.400 43.561 0.839 RESID 429 (G): H 7.650 7.650 6.857 0.793 RESID 430 (N): N 117.400 117.400 118.068 -0.668 RESID 430 (N): HA 4.630 4.630 4.607 0.022 RESID 430 (N): C 173.200 173.200 176.772 -3.572 RESID 430 (N): CA 52.600 52.600 53.563 -0.963 RESID 430 (N): CB 37.200 37.200 38.899 -1.699 RESID 430 (N): H 9.020 9.020 8.466 0.554 RESID 431 (V): N 128.000 128.000 114.778 13.222 RESID 431 (V): HA 3.750 3.750 3.777 -0.027 RESID 431 (V): C 176.400 176.400 175.798 0.602 RESID 431 (V): CA 61.800 61.800 64.855 -3.055 RESID 431 (V): CB 31.900 31.900 30.865 1.035 RESID 431 (V): H 8.480 8.480 8.126 0.354 RESID 432 (I): N 128.000 128.000 117.418 10.582 RESID 432 (I): HA 3.920 3.920 3.593 0.327 RESID 432 (I): C 176.100 176.100 176.806 -0.706 RESID 432 (I): CA 62.500 62.500 63.874 -1.374 RESID 432 (I): CB 37.400 37.400 36.993 0.407 RESID 432 (I): H 8.840 8.840 8.296 0.544 RESID 433 (S): N 113.600 113.600 114.730 -1.130 RESID 433 (S): HA 4.440 4.440 4.556 -0.116 RESID 433 (S): C 171.000 171.000 173.188 -2.188 RESID 433 (S): CA 57.300 57.300 57.032 0.268 RESID 433 (S): CB 65.200 65.200 64.391 0.809 RESID 433 (S): H 7.280 7.280 8.152 -0.872 RESID 434 (A): N 125.700 125.700 124.595 1.105 RESID 434 (A): HA 4.910 4.910 4.042 0.868 RESID 434 (A): C 174.600 174.600 177.152 -2.552 RESID 434 (A): CA 51.000 51.000 52.851 -1.851 RESID 434 (A): CB 21.200 21.200 19.126 2.074 RESID 434 (A): H 8.270 8.270 7.531 0.739 RESID 435 (K): N 120.900 120.900 121.063 -0.163 RESID 435 (K): HA 4.470 4.470 4.585 -0.115 RESID 435 (K): C 173.800 173.800 174.412 -0.612 RESID 435 (K): CA 53.700 53.700 55.217 -1.517 RESID 435 (K): CB 36.400 36.400 35.171 1.229 RESID 435 (K): H 8.490 8.490 7.664 0.826 RESID 436 (V): N 122.200 122.200 117.523 4.677 RESID 436 (V): HA 3.920 3.920 4.162 -0.242 RESID 436 (V): C 175.100 175.100 173.464 1.636 RESID 436 (V): CA 63.600 63.600 61.987 1.613 RESID 436 (V): CB 33.500 33.500 31.941 1.559 RESID 436 (V): H 8.390 8.390 8.491 -0.101 RESID 437 (F): N 125.900 125.900 115.751 10.149 RESID 437 (F): HA 4.400 4.400 4.999 -0.599 RESID 437 (F): C 173.600 173.600 174.636 -1.036 RESID 437 (F): CA 57.700 57.700 57.251 0.449 RESID 437 (F): CB 39.000 39.000 41.768 -2.768 RESID 437 (F): H 8.250 8.250 7.507 0.743 RESID 438 (I): N 121.900 121.900 120.153 1.747 RESID 438 (I): HA 4.460 4.460 4.234 0.226 RESID 438 (I): C 175.700 175.700 175.109 0.591 RESID 438 (I): CA 58.300 58.300 63.293 -4.993 RESID 438 (I): CB 39.700 39.700 39.466 0.234 RESID 438 (I): H 8.520 8.520 8.587 -0.067 RESID 439 (D): N 126.500 126.500 120.978 5.522 RESID 439 (D): HA 4.580 4.580 4.708 -0.128 RESID 439 (D): C 176.300 176.300 176.470 -0.170 RESID 439 (D): CA 53.600 53.600 53.460 0.140 RESID 439 (D): CB 42.300 42.300 40.879 1.421 RESID 439 (D): H 8.730 8.730 8.667 0.063 RESID 440 (K): N 127.300 127.300 117.437 9.863 RESID 440 (K): HA 4.070 4.070 3.591 0.479 RESID 440 (K): C 176.900 176.900 175.715 1.185 RESID 440 (K): CA 57.800 57.800 58.006 -0.206 RESID 440 (K): CB 32.100 32.100 30.740 1.360 RESID 440 (K): H 8.930 8.930 8.617 0.313 RESID 441 (Q): N 117.400 117.400 115.645 1.755 RESID 441 (Q): HA 4.230 4.230 4.414 -0.184 RESID 441 (Q): C 177.200 177.200 175.067 2.133 RESID 441 (Q): CA 57.600 57.600 55.882 1.718 RESID 441 (Q): CB 28.800 28.800 30.501 -1.701 RESID 441 (Q): H 8.650 8.650 7.891 0.759 RESID 442 (T): N 107.300 107.300 113.993 -6.693 RESID 442 (T): HA 4.290 4.290 4.415 -0.125 RESID 442 (T): C 175.100 175.100 174.301 0.799 RESID 442 (T): CA 61.200 61.200 62.641 -1.441 RESID 442 (T): CB 70.300 70.300 69.533 0.767 RESID 442 (T): H 7.830 7.830 7.867 -0.037 RESID 443 (N): N 117.300 117.300 118.577 -1.277 RESID 443 (N): HA 4.300 4.300 4.488 -0.188 RESID 443 (N): C 173.400 173.400 175.099 -1.699 RESID 443 (N): CA 54.300 54.300 53.651 0.649 RESID 443 (N): CB 37.600 37.600 37.616 -0.016 RESID 443 (N): H 8.470 8.470 8.298 0.172 RESID 444 (L): N 118.000 118.000 112.131 5.869 RESID 444 (L): HA 4.560 4.560 4.348 0.212 RESID 444 (L): C 176.700 176.700 177.261 -0.561 RESID 444 (L): CA 53.300 53.300 56.353 -3.053 RESID 444 (L): CB 43.500 43.500 41.674 1.826 RESID 444 (L): H 7.660 7.660 7.994 -0.334 RESID 445 (S): N 115.500 115.500 110.115 5.385 RESID 445 (S): HA 4.460 4.460 4.472 -0.012 RESID 445 (S): C 176.500 176.500 173.488 3.012 RESID 445 (S): CA 57.900 57.900 57.953 -0.053 RESID 445 (S): CB 63.500 63.500 64.777 -1.277 RESID 445 (S): H 8.840 8.840 8.208 0.632 RESID 446 (K): N 125.200 125.200 118.753 6.447 RESID 446 (K): HA 4.500 4.500 4.504 -0.004 RESID 446 (K): C 176.100 176.100 174.324 1.776 RESID 446 (K): CA 56.300 56.300 55.817 0.483 RESID 446 (K): CB 32.200 32.200 34.470 -2.270 RESID 446 (K): H 9.230 9.230 7.537 1.693 RESID 447 (C): N 113.000 113.000 118.783 -5.783 RESID 447 (C): C 172.500 172.500 173.575 -1.075 RESID 447 (C): CA 60.400 60.400 58.037 2.363 RESID 447 (C): CB 24.900 24.900 28.407 -3.507 RESID 447 (C): H 10.020 10.020 8.883 1.137 RESID 448 (F): N 115.200 115.200 116.793 -1.593 RESID 448 (F): HA 5.340 5.340 4.676 0.664 RESID 448 (F): C 172.400 172.400 174.337 -1.937 RESID 448 (F): CA 54.700 54.700 55.714 -1.014 RESID 448 (F): CB 42.000 42.000 39.668 2.332 RESID 448 (F): H 7.810 7.810 6.922 0.888 RESID 449 (G): N 107.700 107.700 107.554 0.146 RESID 449 (G): C 170.100 170.100 172.358 -2.258 RESID 449 (G): CA 45.200 45.200 44.060 1.140 RESID 449 (G): H 9.310 9.310 8.309 1.001 RESID 450 (F): N 119.900 119.900 113.119 6.781 RESID 450 (F): HA 5.430 5.430 5.389 0.041 RESID 450 (F): C 172.800 172.800 172.597 0.203 RESID 450 (F): CA 55.000 55.000 56.757 -1.757 RESID 450 (F): CB 43.600 43.600 41.379 2.221 RESID 450 (F): H 8.760 8.760 8.527 0.233 RESID 451 (V): N 123.800 123.800 119.395 4.405 RESID 451 (V): HA 4.290 4.290 4.146 0.144 RESID 451 (V): C 172.400 172.400 174.081 -1.681 RESID 451 (V): CA 59.800 59.800 60.764 -0.965 RESID 451 (V): CB 36.100 36.100 34.662 1.438 RESID 451 (V): H 7.930 7.930 7.985 -0.055 RESID 452 (S): N 119.600 119.600 124.637 -5.037 RESID 452 (S): HA 5.120 5.120 5.121 -0.001 RESID 452 (S): C 173.200 173.200 173.890 -0.690 RESID 452 (S): CA 55.700 55.700 58.634 -2.934 RESID 452 (S): CB 66.100 66.100 64.058 2.042 RESID 452 (S): H 8.540 8.540 8.452 0.088 RESID 453 (Y): N 121.400 121.400 125.630 -4.230 RESID 453 (Y): HA 5.380 5.380 4.726 0.654 RESID 453 (Y): C 173.600 173.600 175.865 -2.265 RESID 453 (Y): CA 56.500 56.500 56.849 -0.349 RESID 453 (Y): CB 42.200 42.200 42.144 0.056 RESID 453 (Y): H 8.380 8.380 8.735 -0.355 RESID 454 (D): N 113.300 113.300 121.838 -8.538 RESID 454 (D): HA 4.490 4.490 4.399 0.091 RESID 454 (D): C 176.100 176.100 175.499 0.601 RESID 454 (D): CA 52.800 52.800 56.001 -3.201 RESID 454 (D): CB 40.400 40.400 41.343 -0.943 RESID 454 (D): H 7.860 7.860 8.673 -0.813 RESID 455 (N): N 113.800 113.800 112.696 1.104 RESID 455 (N): HA 5.050 5.050 4.951 0.099 RESID 455 (N): C 173.100 173.100 173.375 -0.275 RESID 455 (N): CA 50.700 50.700 51.777 -1.077 RESID 455 (N): CB 41.100 41.100 40.013 1.087 RESID 455 (N): H 7.200 7.200 7.738 -0.538 RESID 456 (P): HA 4.170 4.170 4.579 -0.409 RESID 456 (P): C 177.300 177.300 177.794 -0.494 RESID 456 (P): CA 64.200 64.200 64.887 -0.687 RESID 456 (P): CB 32.300 32.300 32.253 0.047 RESID 457 (V): N 120.900 120.900 117.917 2.983 RESID 457 (V): HA 3.620 3.620 4.069 -0.449 RESID 457 (V): C 179.000 179.000 176.834 2.166 RESID 457 (V): CA 65.900 65.900 64.371 1.529 RESID 457 (V): CB 30.800 30.800 31.255 -0.455 RESID 457 (V): H 8.120 8.120 8.245 -0.125 RESID 458 (S): N 117.800 117.800 116.213 1.587 RESID 458 (S): HA 3.940 3.940 4.456 -0.516 RESID 458 (S): C 173.600 173.600 175.007 -1.407 RESID 458 (S): CA 61.100 61.100 60.684 0.416 RESID 458 (S): CB 62.400 62.400 63.716 -1.316 RESID 458 (S): H 7.830 7.830 7.689 0.141 RESID 459 (A): N 120.000 120.000 123.091 -3.091 RESID 459 (A): HA 3.750 3.750 4.666 -0.916 RESID 459 (A): C 178.100 178.100 178.503 -0.403 RESID 459 (A): CA 54.500 54.500 53.873 0.626 RESID 459 (A): CB 17.900 17.900 19.095 -1.195 RESID 459 (A): H 6.370 6.370 7.626 -1.256 RESID 460 (Q): N 116.100 116.100 119.697 -3.597 RESID 460 (Q): HA 3.830 3.830 4.029 -0.199 RESID 460 (Q): C 178.000 178.000 176.457 1.543 RESID 460 (Q): CA 58.500 58.500 58.596 -0.096 RESID 460 (Q): CB 27.400 27.400 28.304 -0.904 RESID 460 (Q): H 7.710 7.710 7.905 -0.195 RESID 461 (A): N 122.800 122.800 118.719 4.081 RESID 461 (A): HA 3.960 3.960 4.006 -0.046 RESID 461 (A): C 179.500 179.500 176.679 2.821 RESID 461 (A): CA 54.500 54.500 52.584 1.915 RESID 461 (A): CB 17.500 17.500 18.531 -1.031 RESID 461 (A): H 7.880 7.880 7.849 0.031 RESID 462 (A): N 121.400 121.400 119.825 1.575 RESID 462 (A): HA 2.400 2.400 3.793 -1.393 RESID 462 (A): C 179.400 179.400 178.530 0.870 RESID 462 (A): CA 54.100 54.100 53.585 0.515 RESID 462 (A): CB 18.700 18.700 19.939 -1.239 RESID 462 (A): H 7.860 7.860 7.406 0.454 RESID 463 (I): N 118.600 118.600 117.016 1.584 RESID 463 (I): HA 3.240 3.240 3.898 -0.658 RESID 463 (I): C 177.500 177.500 176.174 1.326 RESID 463 (I): CA 66.000 66.000 63.400 2.600 RESID 463 (I): CB 38.300 38.300 38.110 0.190 RESID 463 (I): H 8.090 8.090 7.808 0.282 RESID 464 (Q): N 117.000 117.000 115.590 1.410 RESID 464 (Q): HA 3.870 3.870 4.518 -0.648 RESID 464 (Q): C 177.700 177.700 174.811 2.889 RESID 464 (Q): CA 58.200 58.200 55.809 2.391 RESID 464 (Q): CB 27.900 27.900 29.689 -1.789 RESID 464 (Q): H 7.780 7.780 7.874 -0.094 RESID 465 (A): N 117.200 117.200 121.074 -3.874 RESID 465 (A): HA 4.230 4.230 4.496 -0.266 RESID 465 (A): C 179.200 179.200 176.710 2.490 RESID 465 (A): CA 53.800 53.800 52.877 0.923 RESID 465 (A): CB 21.100 21.100 21.030 0.070 RESID 465 (A): H 7.540 7.540 7.628 -0.088 RESID 466 (M): N 110.800 110.800 117.652 -6.852 RESID 466 (M): HA 4.820 4.820 4.779 0.041 RESID 466 (M): C 177.600 177.600 175.958 1.642 RESID 466 (M): CA 53.300 53.300 55.897 -2.597 RESID 466 (M): CB 31.600 31.600 34.495 -2.895 RESID 466 (M): H 8.230 8.230 8.101 0.129 RESID 467 (N): N 119.100 119.100 119.621 -0.521 RESID 467 (N): HA 4.490 4.490 4.766 -0.276 RESID 467 (N): C 176.300 176.300 175.126 1.174 RESID 467 (N): CA 56.200 56.200 54.010 2.191 RESID 467 (N): CB 38.200 38.200 38.513 -0.313 RESID 467 (N): H 8.560 8.560 8.122 0.438 RESID 468 (G): N 117.900 117.900 108.296 9.604 RESID 468 (G): C 172.800 172.800 173.010 -0.210 RESID 468 (G): CA 45.300 45.300 44.969 0.331 RESID 468 (G): H 8.930 8.930 8.005 0.925 RESID 469 (F): N 123.300 123.300 121.433 1.867 RESID 469 (F): HA 4.190 4.190 4.769 -0.579 RESID 469 (F): C 174.400 174.400 173.603 0.797 RESID 469 (F): CA 58.700 58.700 55.618 3.082 RESID 469 (F): CB 40.600 40.600 42.163 -1.563 RESID 469 (F): H 7.950 7.950 7.447 0.503 RESID 470 (Q): N 129.200 129.200 126.108 3.092 RESID 470 (Q): HA 4.590 4.590 4.232 0.358 RESID 470 (Q): C 174.100 174.100 174.035 0.065 RESID 470 (Q): CA 55.500 55.500 54.763 0.737 RESID 470 (Q): CB 28.800 28.800 29.469 -0.669 RESID 470 (Q): H 8.330 8.330 8.143 0.187 RESID 471 (I): N 126.300 126.300 125.177 1.123 RESID 471 (I): HA 4.170 4.170 4.334 -0.164 RESID 471 (I): C 175.400 175.400 174.779 0.621 RESID 471 (I): CA 59.600 59.600 60.630 -1.030 RESID 471 (I): CB 39.100 39.100 40.688 -1.588 RESID 471 (I): H 8.440 8.440 8.269 0.171 RESID 472 (G): N 117.500 117.500 115.248 2.252 RESID 472 (G): C 174.700 174.700 174.667 0.033 RESID 472 (G): CA 46.500 46.500 45.638 0.862 RESID 472 (G): H 8.980 8.980 8.423 0.557 RESID 473 (M): N 124.100 124.100 120.233 3.867 RESID 473 (M): HA 4.380 4.380 4.608 -0.228 RESID 473 (M): C 175.700 175.700 175.372 0.328 RESID 473 (M): CA 55.000 55.000 56.070 -1.070 RESID 473 (M): CB 32.900 32.900 32.726 0.174 RESID 473 (M): H 9.070 9.070 8.541 0.529 RESID 474 (K): N 118.700 118.700 118.241 0.459 RESID 474 (K): HA 4.480 4.480 4.536 -0.056 RESID 474 (K): C 174.300 174.300 174.317 -0.017 RESID 474 (K): CA 54.600 54.600 54.928 -0.328 RESID 474 (K): CB 35.100 35.100 35.088 0.012 RESID 474 (K): H 7.770 7.770 7.360 0.410 RESID 475 (R): N 119.600 119.600 119.259 0.341 RESID 475 (R): HA 4.800 4.800 4.695 0.105 RESID 475 (R): C 175.700 175.700 174.313 1.387 RESID 475 (R): CA 54.000 54.000 54.400 -0.400 RESID 475 (R): CB 31.300 31.300 32.453 -1.153 RESID 475 (R): H 8.350 8.350 8.153 0.197 RESID 476 (L): N 123.500 123.500 121.529 1.971 RESID 476 (L): HA 4.430 4.430 4.480 -0.050 RESID 476 (L): C 177.600 177.600 175.815 1.785 RESID 476 (L): CA 55.500 55.500 53.601 1.899 RESID 476 (L): CB 42.800 42.800 43.395 -0.595 RESID 476 (L): H 9.130 9.130 8.794 0.336 RESID 477 (K): N 123.200 123.200 120.120 3.080 RESID 477 (K): HA 5.160 5.160 4.556 0.604 RESID 477 (K): C 174.100 174.100 174.241 -0.141 RESID 477 (K): CA 54.500 54.500 55.496 -0.996 RESID 477 (K): CB 34.900 34.900 35.385 -0.485 RESID 477 (K): H 8.090 8.090 8.310 -0.220 RESID 478 (V): N 127.100 127.100 121.459 5.641 RESID 478 (V): HA 4.900 4.900 4.368 0.532 RESID 478 (V): C 173.700 173.700 174.152 -0.452 RESID 478 (V): CA 61.000 61.000 60.401 0.599 RESID 478 (V): CB 33.700 33.700 35.007 -1.307 RESID 478 (V): H 8.820 8.820 8.428 0.392 RESID 479 (Q): N 123.600 123.600 121.573 2.027 RESID 479 (Q): HA 4.810 4.810 4.773 0.037 RESID 479 (Q): C 173.600 173.600 173.914 -0.314 RESID 479 (Q): CA 53.200 53.200 54.636 -1.436 RESID 479 (Q): CB 33.500 33.500 32.123 1.377 RESID 479 (Q): H 9.130 9.130 8.422 0.708 RESID 480 (L): N 123.200 123.200 122.245 0.955 RESID 480 (L): HA 4.440 4.440 4.469 -0.029 RESID 480 (L): C 177.100 177.100 177.091 0.009 RESID 480 (L): CA 54.600 54.600 54.497 0.103 RESID 480 (L): CB 42.400 42.400 42.817 -0.417 RESID 480 (L): H 8.840 8.840 8.373 0.467 RESID 481 (K): N 124.500 124.500 126.038 -1.538 RESID 481 (K): HA 4.310 4.310 4.393 -0.083 RESID 481 (K): C 175.200 175.200 175.398 -0.198 RESID 481 (K): CA 56.700 56.700 57.794 -1.094 RESID 481 (K): CB 33.100 33.100 30.936 2.164 RESID 481 (K): H 8.400 8.400 9.112 -0.712 RESID 482 (R): N 126.600 126.600 117.111 9.489 RESID 482 (R): HA 4.350 4.350 4.435 -0.085 RESID 482 (R): C 175.800 175.800 175.882 -0.082 RESID 482 (R): CA 55.600 55.600 56.047 -0.447 RESID 482 (R): CB 31.100 31.100 30.594 0.506 RESID 482 (R): H 8.770 8.770 8.107 0.663 RESID 483 (S): N 118.100 118.100 113.186 4.914 RESID 483 (S): HA 4.400 4.400 4.067 0.333 RESID 483 (S): C 174.200 174.200 173.343 0.857 RESID 483 (S): CA 58.000 58.000 57.389 0.611 RESID 483 (S): CB 63.500 63.500 62.630 0.869 RESID 483 (S): H 8.610 8.610 7.261 1.349 RESID 484 (K): N 123.000 123.000 121.972 1.028 RESID 484 (K): HA 4.210 4.210 4.330 -0.120 RESID 484 (K): C 175.900 175.900 175.906 -0.006 RESID 484 (K): CA 56.300 56.300 56.596 -0.296 RESID 484 (K): CB 32.500 32.500 32.855 -0.355 RESID 484 (K): H 8.560 8.560 7.845 0.715 RESID 485 (N): N 119.600 119.600 122.275 -2.675 RESID 485 (N): HA 4.600 4.600 4.663 -0.063 RESID 485 (N): C 174.400 174.400 174.281 0.119 RESID 485 (N): CA 52.900 52.900 52.866 0.034 RESID 485 (N): CB 38.400 38.400 39.553 -1.153 RESID 485 (N): H 8.560 8.560 8.379 0.181 RESID 486 (D): N 121.100 121.100 119.366 1.734 RESID 486 (D): HA 4.520 4.520 4.605 -0.085 RESID 486 (D): C 175.700 175.700 174.911 0.789 RESID 486 (D): CA 54.000 54.000 53.907 0.093 RESID 486 (D): CB 40.800 40.800 42.292 -1.492 RESID 486 (D): H 8.250 8.250 7.885 0.365 RESID 487 (S): N 115.400 115.400 116.549 -1.149 RESID 487 (S): HA 4.310 4.310 4.219 0.091 RESID 487 (S): C 172.800 172.800 173.344 -0.544 RESID 487 (S): CA 57.700 57.700 59.256 -1.556 RESID 487 (S): CB 63.600 63.600 62.800 0.800 RESID 487 (S): H 8.090 8.090 8.375 -0.285 RESID 488 (K): N 122.300 122.300 117.156 5.144 RESID 488 (K): HA 4.050 4.050 4.080 -0.030 RESID 488 (K): C 174.500 174.500 174.515 -0.015 RESID 488 (K): CA 54.000 54.000 56.444 -2.443 RESID 488 (K): CB 32.400 32.400 31.566 0.834 RESID 488 (K): H 8.090 8.090 7.825 0.265 RESID 489 (P): HA 4.280 4.280 4.275 0.005 RESID 489 (P): C 175.000 175.000 175.911 -0.911 RESID 489 (P): CA 63.200 63.200 62.861 0.339 RESID 489 (P): CB 31.100 31.100 32.298 -1.198 N HA C CA CB H RESID 396 (H): 6.126 -0.210 0.022 -2.514 2.281 -0.360 RESID 397 (M): 2.617 -0.242 -0.079 -0.069 -2.317 0.863 RESID 398 (Q): 5.327 0.307 -0.893 -1.917 2.526 0.375 RESID 399 (K): 6.149 -0.323 -0.261 -0.427 -1.598 -0.028 RESID 400 (E): 3.513 -0.630 0.022 1.389 -1.559 0.405 RESID 401 (G): 2.444 ----- -2.926 0.286 ----- 0.381 RESID 402 (P): ----- -0.047 -2.308 -2.148 -0.063 ----- RESID 403 (E): 1.993 -0.544 1.307 1.587 -1.393 0.167 RESID 404 (G): 6.112 ----- -0.638 -0.368 ----- 0.060 RESID 405 (A): -3.948 0.290 -1.718 -1.493 3.666 -0.028 RESID 406 (N): -1.529 0.160 -1.599 1.528 2.308 -0.387 RESID 407 (L): 3.114 0.915 -1.369 -2.867 3.805 1.656 RESID 408 (F): -3.933 0.480 -1.337 -0.893 4.851 0.580 RESID 409 (I): 0.679 0.924 -1.677 -3.075 2.544 0.917 RESID 410 (Y): -0.142 0.203 -0.719 -1.974 1.503 0.682 RESID 411 (H): -7.094 0.249 -1.614 -3.096 -3.963 0.413 RESID 412 (L): -0.360 -0.127 0.397 -2.647 0.059 -0.470 RESID 413 (P): ----- -0.195 0.242 -0.328 0.012 ----- RESID 414 (Q): 6.914 -0.240 -0.565 -0.452 -0.240 0.476 RESID 415 (E): -3.736 -0.404 1.658 2.758 -2.530 0.738 RESID 416 (F): 3.858 -0.593 0.885 0.632 -4.303 -0.183 RESID 417 (G): 4.997 ----- 1.574 -3.512 ----- 0.083 RESID 418 (D): 4.549 -0.905 0.930 2.626 -1.658 0.446 RESID 419 (Q): -3.685 -0.334 1.910 -0.146 -1.331 0.267 RESID 420 (D): 1.734 -0.690 1.170 2.957 -0.255 -0.876 RESID 421 (I): -3.092 -0.068 -0.985 1.798 -1.048 -0.330 RESID 422 (L): 2.127 -0.381 0.011 0.225 -0.440 -0.038 RESID 423 (Q): -2.321 -0.353 1.439 0.369 -0.790 -0.952 RESID 424 (M): -0.436 -0.646 -0.458 2.640 -0.537 -0.220 RESID 425 (F): -3.794 -0.329 -0.455 2.266 -3.215 -0.177 RESID 426 (M): 6.577 0.208 -1.479 -0.147 1.405 0.351 RESID 427 (P): ----- -0.167 0.891 1.299 -0.454 ----- RESID 428 (F): -7.728 -0.452 -1.683 -1.189 -1.783 -0.784 RESID 429 (G): -0.196 ----- -2.495 0.839 ----- 0.793 RESID 430 (N): -0.668 0.022 -3.572 -0.963 -1.699 0.554 RESID 431 (V): 13.222 -0.027 0.602 -3.055 1.035 0.354 RESID 432 (I): 10.582 0.327 -0.706 -1.374 0.407 0.544 RESID 433 (S): -1.130 -0.116 -2.188 0.268 0.809 -0.872 RESID 434 (A): 1.105 0.868 -2.552 -1.851 2.074 0.739 RESID 435 (K): -0.163 -0.115 -0.612 -1.517 1.229 0.826 RESID 436 (V): 4.677 -0.242 1.636 1.613 1.559 -0.101 RESID 437 (F): 10.149 -0.599 -1.036 0.449 -2.768 0.743 RESID 438 (I): 1.747 0.226 0.591 -4.993 0.234 -0.067 RESID 439 (D): 5.522 -0.128 -0.170 0.140 1.421 0.063 RESID 440 (K): 9.863 0.479 1.185 -0.206 1.360 0.313 RESID 441 (Q): 1.755 -0.184 2.133 1.718 -1.701 0.759 RESID 442 (T): -6.693 -0.125 0.799 -1.441 0.767 -0.037 RESID 443 (N): -1.277 -0.188 -1.699 0.649 -0.016 0.172 RESID 444 (L): 5.869 0.212 -0.561 -3.053 1.826 -0.334 RESID 445 (S): 5.385 -0.012 3.012 -0.053 -1.277 0.632 RESID 446 (K): 6.447 -0.004 1.776 0.483 -2.270 1.693 RESID 447 (C): -5.783 ----- -1.075 2.363 -3.507 1.137 RESID 448 (F): -1.593 0.664 -1.937 -1.014 2.332 0.888 RESID 449 (G): 0.146 ----- -2.258 1.140 ----- 1.001 RESID 450 (F): 6.781 0.041 0.203 -1.757 2.221 0.233 RESID 451 (V): 4.405 0.144 -1.681 -0.965 1.438 -0.055 RESID 452 (S): -5.037 -0.001 -0.690 -2.934 2.042 0.088 RESID 453 (Y): -4.230 0.654 -2.265 -0.349 0.056 -0.355 RESID 454 (D): -8.538 0.091 0.601 -3.201 -0.943 -0.813 RESID 455 (N): 1.104 0.099 -0.275 -1.077 1.087 -0.538 RESID 456 (P): ----- -0.409 -0.494 -0.687 0.047 ----- RESID 457 (V): 2.983 -0.449 2.166 1.529 -0.455 -0.125 RESID 458 (S): 1.587 -0.516 -1.407 0.416 -1.316 0.141 RESID 459 (A): -3.091 -0.916 -0.403 0.626 -1.195 -1.256 RESID 460 (Q): -3.597 -0.199 1.543 -0.096 -0.904 -0.195 RESID 461 (A): 4.081 -0.046 2.821 1.915 -1.031 0.031 RESID 462 (A): 1.575 -1.393 0.870 0.515 -1.239 0.454 RESID 463 (I): 1.584 -0.658 1.326 2.600 0.190 0.282 RESID 464 (Q): 1.410 -0.648 2.889 2.391 -1.789 -0.094 RESID 465 (A): -3.874 -0.266 2.490 0.923 0.070 -0.088 RESID 466 (M): -6.852 0.041 1.642 -2.597 -2.895 0.129 RESID 467 (N): -0.521 -0.276 1.174 2.191 -0.313 0.438 RESID 468 (G): 9.604 ----- -0.210 0.331 ----- 0.925 RESID 469 (F): 1.867 -0.579 0.797 3.082 -1.563 0.503 RESID 470 (Q): 3.092 0.358 0.065 0.737 -0.669 0.187 RESID 471 (I): 1.123 -0.164 0.621 -1.030 -1.588 0.171 RESID 472 (G): 2.252 ----- 0.033 0.862 ----- 0.557 RESID 473 (M): 3.867 -0.228 0.328 -1.070 0.174 0.529 RESID 474 (K): 0.459 -0.056 -0.017 -0.328 0.012 0.410 RESID 475 (R): 0.341 0.105 1.387 -0.400 -1.153 0.197 RESID 476 (L): 1.971 -0.050 1.785 1.899 -0.595 0.336 RESID 477 (K): 3.080 0.604 -0.141 -0.996 -0.485 -0.220 RESID 478 (V): 5.641 0.532 -0.452 0.599 -1.307 0.392 RESID 479 (Q): 2.027 0.037 -0.314 -1.436 1.377 0.708 RESID 480 (L): 0.955 -0.029 0.009 0.103 -0.417 0.467 RESID 481 (K): -1.538 -0.083 -0.198 -1.094 2.164 -0.712 RESID 482 (R): 9.489 -0.085 -0.082 -0.447 0.506 0.663 RESID 483 (S): 4.914 0.333 0.857 0.611 0.869 1.349 RESID 484 (K): 1.028 -0.120 -0.006 -0.296 -0.355 0.715 RESID 485 (N): -2.675 -0.063 0.119 0.034 -1.153 0.181 RESID 486 (D): 1.734 -0.085 0.789 0.093 -1.492 0.365 RESID 487 (S): -1.149 0.091 -0.544 -1.556 0.800 -0.285 RESID 488 (K): 5.144 -0.030 -0.015 -2.443 0.834 0.265 RESID 489 (P): ----- 0.005 -0.911 0.339 -1.198 ----- DATA CS_STAT_INFO N RMS: 4.613 ppm Count: 90 Average Difference: -1.454 +/- 4.402 ppm DATA CS_STAT_INFO HA RMS: 0.420 ppm Count: 101 Average Difference: 0.076 +/- 0.416 ppm DATA CS_STAT_INFO C RMS: 1.369 ppm Count: 95 Average Difference: 0.051 +/- 1.375 ppm DATA CS_STAT_INFO CA RMS: 1.700 ppm Count: 95 Average Difference: 0.203 +/- 1.697 ppm DATA CS_STAT_INFO CB RMS: 1.740 ppm Count: 88 Average Difference: 0.165 +/- 1.742 ppm DATA CS_STAT_INFO HN RMS: 0.586 ppm Count: 90 Average Difference: -0.220 +/- 0.547 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 395 (S): N 115.500 115.500 115.916 -0.416 RESID 395 (S): HA 4.300 4.300 5.251 -0.951 RESID 395 (S): C 173.900 173.900 173.349 0.551 RESID 395 (S): CA 57.900 57.900 57.452 0.448 RESID 395 (S): CB 63.400 63.400 65.021 -1.621 RESID 395 (S): H 8.200 8.200 9.192 -0.992 RESID 396 (H): N 123.500 123.500 117.993 5.507 RESID 396 (H): HA 4.560 4.560 5.008 -0.448 RESID 396 (H): C 174.100 174.100 173.353 0.747 RESID 396 (H): CA 53.700 53.700 55.964 -2.264 RESID 396 (H): CB 32.200 32.200 30.525 1.675 RESID 396 (H): H 8.120 8.120 8.262 -0.142 RESID 397 (M): N 121.200 121.200 120.040 1.160 RESID 397 (M): HA 4.320 4.320 4.645 -0.325 RESID 397 (M): C 175.400 175.400 174.266 1.134 RESID 397 (M): CA 55.000 55.000 54.959 0.041 RESID 397 (M): CB 32.500 32.500 34.693 -2.193 RESID 397 (M): H 8.300 8.300 8.424 -0.124 RESID 398 (Q): N 122.100 122.100 121.190 0.910 RESID 398 (Q): HA 4.190 4.190 4.511 -0.321 RESID 398 (Q): C 174.800 174.800 174.427 0.373 RESID 398 (Q): CA 55.200 55.200 55.730 -0.530 RESID 398 (Q): CB 28.900 28.900 31.312 -2.412 RESID 398 (Q): H 8.540 8.540 8.480 0.060 RESID 399 (K): N 123.000 123.000 121.742 1.258 RESID 399 (K): HA 4.220 4.220 4.702 -0.482 RESID 399 (K): C 174.800 174.800 176.325 -1.525 RESID 399 (K): CA 55.600 55.600 56.074 -0.474 RESID 399 (K): CB 33.000 33.000 34.586 -1.586 RESID 399 (K): H 8.180 8.180 8.764 -0.584 RESID 400 (E): N 122.000 122.000 116.997 5.003 RESID 400 (E): HA 4.430 4.430 4.252 0.178 RESID 400 (E): C 176.400 176.400 175.291 1.109 RESID 400 (E): CA 55.400 55.400 57.518 -2.118 RESID 400 (E): CB 31.400 31.400 28.771 2.629 RESID 400 (E): H 8.350 8.350 8.054 0.296 RESID 401 (G): N 109.500 109.500 105.176 4.324 RESID 401 (G): C 171.500 171.500 172.343 -0.843 RESID 401 (G): CA 43.700 43.700 44.441 -0.741 RESID 401 (G): H 9.050 9.050 7.978 1.072 RESID 402 (P): HA 4.420 4.420 4.497 -0.077 RESID 402 (P): C 173.900 173.900 175.962 -2.062 RESID 402 (P): CA 61.900 61.900 63.994 -2.094 RESID 402 (P): CB 32.200 32.200 32.783 -0.583 RESID 403 (E): N 119.600 119.600 117.307 2.293 RESID 403 (E): HA 3.960 3.960 4.406 -0.446 RESID 403 (E): C 177.300 177.300 176.908 0.392 RESID 403 (E): CA 58.100 58.100 56.508 1.592 RESID 403 (E): CB 29.000 29.000 31.696 -2.696 RESID 403 (E): H 8.420 8.420 7.849 0.571 RESID 404 (G): N 112.800 112.800 114.773 -1.973 RESID 404 (G): C 173.300 173.300 174.326 -1.026 RESID 404 (G): CA 44.900 44.900 46.436 -1.536 RESID 404 (G): H 8.500 8.500 8.731 -0.231 RESID 405 (A): N 120.000 120.000 125.202 -5.202 RESID 405 (A): HA 4.550 4.550 4.305 0.245 RESID 405 (A): C 174.100 174.100 175.313 -1.213 RESID 405 (A): CA 50.500 50.500 51.892 -1.393 RESID 405 (A): CB 20.800 20.800 17.843 2.957 RESID 405 (A): H 8.360 8.360 7.869 0.491 RESID 406 (N): N 115.500 115.500 116.533 -1.033 RESID 406 (N): HA 5.190 5.190 5.329 -0.139 RESID 406 (N): C 172.900 172.900 174.582 -1.682 RESID 406 (N): CA 52.600 52.600 51.498 1.102 RESID 406 (N): CB 40.900 40.900 38.720 2.180 RESID 406 (N): H 7.690 7.690 7.986 -0.296 RESID 407 (L): N 123.400 123.400 120.310 3.090 RESID 407 (L): HA 4.960 4.960 4.005 0.955 RESID 407 (L): C 174.900 174.900 176.695 -1.795 RESID 407 (L): CA 53.100 53.100 56.519 -3.418 RESID 407 (L): CB 45.400 45.400 41.644 3.756 RESID 407 (L): H 9.290 9.290 7.639 1.651 RESID 408 (F): N 118.700 118.700 121.511 -2.811 RESID 408 (F): HA 5.300 5.300 4.905 0.395 RESID 408 (F): C 174.200 174.200 175.958 -1.758 RESID 408 (F): CA 56.300 56.300 57.011 -0.711 RESID 408 (F): CB 42.700 42.700 38.161 4.539 RESID 408 (F): H 9.150 9.150 8.106 1.044 RESID 409 (I): N 120.800 120.800 121.885 -1.085 RESID 409 (I): HA 4.970 4.970 4.549 0.421 RESID 409 (I): C 173.900 173.900 175.659 -1.759 RESID 409 (I): CA 59.000 59.000 61.639 -2.639 RESID 409 (I): CB 40.400 40.400 38.441 1.958 RESID 409 (I): H 8.380 8.380 7.596 0.784 RESID 410 (Y): N 123.200 123.200 123.050 0.150 RESID 410 (Y): HA 4.940 4.940 4.857 0.083 RESID 410 (Y): C 174.300 174.300 174.914 -0.614 RESID 410 (Y): CA 56.200 56.200 57.563 -1.363 RESID 410 (Y): CB 40.800 40.800 39.023 1.777 RESID 410 (Y): H 9.440 9.440 8.113 1.327 RESID 411 (H): N 112.100 112.100 120.149 -8.049 RESID 411 (H): HA 4.450 4.450 4.233 0.217 RESID 411 (H): C 173.300 173.300 175.561 -2.261 RESID 411 (H): CA 55.900 55.900 55.663 0.237 RESID 411 (H): CB 26.200 26.200 28.654 -2.454 RESID 411 (H): H 8.580 8.580 7.988 0.592 RESID 412 (L): N 115.100 115.100 121.082 -5.982 RESID 412 (L): HA 3.960 3.960 4.104 -0.144 RESID 412 (L): C 175.100 175.100 174.965 0.135 RESID 412 (L): CA 52.400 52.400 54.474 -2.074 RESID 412 (L): CB 42.000 42.000 42.545 -0.545 RESID 412 (L): H 7.560 7.560 7.972 -0.412 RESID 413 (P): HA 4.270 4.270 4.250 0.020 RESID 413 (P): C 177.600 177.600 177.259 0.341 RESID 413 (P): CA 62.300 62.300 63.417 -1.117 RESID 413 (P): CB 32.200 32.200 32.060 0.140 RESID 414 (Q): N 125.500 125.500 120.023 5.477 RESID 414 (Q): HA 4.080 4.080 4.127 -0.047 RESID 414 (Q): C 175.400 175.400 175.893 -0.493 RESID 414 (Q): CA 57.000 57.000 57.553 -0.553 RESID 414 (Q): CB 28.500 28.500 28.437 0.063 RESID 414 (Q): H 9.170 9.170 8.588 0.582 RESID 415 (E): N 115.300 115.300 118.118 -2.818 RESID 415 (E): HA 4.260 4.260 4.529 -0.269 RESID 415 (E): C 176.700 176.700 175.183 1.517 RESID 415 (E): CA 58.700 58.700 55.751 2.949 RESID 415 (E): CB 28.300 28.300 30.785 -2.485 RESID 415 (E): H 9.390 9.390 8.151 1.239 RESID 416 (F): N 121.700 121.700 118.030 3.670 RESID 416 (F): HA 4.610 4.610 5.411 -0.801 RESID 416 (F): C 176.400 176.400 176.257 0.143 RESID 416 (F): CA 57.400 57.400 55.253 2.147 RESID 416 (F): CB 38.700 38.700 41.969 -3.269 RESID 416 (F): H 7.610 7.610 7.605 0.005 RESID 417 (G): N 113.000 113.000 107.328 5.672 RESID 417 (G): C 174.300 174.300 172.640 1.660 RESID 417 (G): CA 42.900 42.900 46.282 -3.382 RESID 417 (G): H 9.740 9.740 9.323 0.417 RESID 418 (D): N 121.500 121.500 117.293 4.207 RESID 418 (D): HA 3.940 3.940 4.670 -0.730 RESID 418 (D): C 177.900 177.900 176.636 1.264 RESID 418 (D): CA 57.600 57.600 54.916 2.684 RESID 418 (D): CB 39.700 39.700 41.049 -1.349 RESID 418 (D): H 8.680 8.680 8.185 0.495 RESID 419 (Q): N 116.400 116.400 120.782 -4.382 RESID 419 (Q): HA 3.910 3.910 4.197 -0.287 RESID 419 (Q): C 177.600 177.600 175.767 1.833 RESID 419 (Q): CA 58.000 58.000 58.351 -0.351 RESID 419 (Q): CB 27.400 27.400 28.550 -1.150 RESID 419 (Q): H 8.780 8.780 8.606 0.174 RESID 420 (D): N 117.500 117.500 116.237 1.263 RESID 420 (D): HA 4.010 4.010 4.568 -0.558 RESID 420 (D): C 178.000 178.000 177.600 0.400 RESID 420 (D): CA 56.700 56.700 53.752 2.948 RESID 420 (D): CB 39.800 39.800 40.274 -0.474 RESID 420 (D): H 7.210 7.210 8.337 -1.127 RESID 421 (I): N 117.000 117.000 120.903 -3.903 RESID 421 (I): HA 4.080 4.080 3.944 0.136 RESID 421 (I): C 176.500 176.500 175.865 0.635 RESID 421 (I): CA 64.000 64.000 63.538 0.462 RESID 421 (I): CB 37.300 37.300 38.024 -0.724 RESID 421 (I): H 7.610 7.610 7.745 -0.135 RESID 422 (L): N 123.200 123.200 117.108 6.092 RESID 422 (L): HA 3.760 3.760 4.150 -0.390 RESID 422 (L): C 177.800 177.800 176.703 1.097 RESID 422 (L): CA 58.600 58.600 55.720 2.880 RESID 422 (L): CB 41.200 41.200 41.664 -0.465 RESID 422 (L): H 7.870 7.870 7.677 0.193 RESID 423 (Q): N 115.600 115.600 116.326 -0.726 RESID 423 (Q): HA 3.880 3.880 4.398 -0.518 RESID 423 (Q): C 177.800 177.800 175.438 2.362 RESID 423 (Q): CA 58.600 58.600 55.932 2.668 RESID 423 (Q): CB 27.900 27.900 30.064 -2.164 RESID 423 (Q): H 7.860 7.860 7.703 0.157 RESID 424 (M): N 115.500 115.500 118.039 -2.539 RESID 424 (M): HA 3.910 3.910 4.514 -0.604 RESID 424 (M): C 175.500 175.500 175.931 -0.431 RESID 424 (M): CA 57.800 57.800 56.378 1.422 RESID 424 (M): CB 34.300 34.300 34.504 -0.204 RESID 424 (M): H 7.560 7.560 7.863 -0.303 RESID 425 (F): N 112.300 112.300 117.750 -5.450 RESID 425 (F): HA 4.700 4.700 4.945 -0.245 RESID 425 (F): C 177.300 177.300 178.194 -0.894 RESID 425 (F): CA 59.900 59.900 58.904 0.996 RESID 425 (F): CB 38.500 38.500 39.820 -1.320 RESID 425 (F): H 7.680 7.680 7.938 -0.258 RESID 426 (M): N 127.400 127.400 120.233 7.167 RESID 426 (M): HA 4.630 4.630 4.120 0.510 RESID 426 (M): C 173.800 173.800 175.218 -1.418 RESID 426 (M): CA 59.100 59.100 60.286 -1.186 RESID 426 (M): CB 31.800 31.800 29.739 2.061 RESID 426 (M): H 8.540 8.540 8.492 0.048 RESID 427 (P): HA 4.010 4.010 4.243 -0.233 RESID 427 (P): C 176.800 176.800 177.004 -0.204 RESID 427 (P): CA 65.200 65.200 64.188 1.012 RESID 427 (P): CB 30.600 30.600 30.811 -0.210 RESID 428 (F): N 110.000 110.000 118.149 -8.149 RESID 428 (F): HA 4.270 4.270 4.614 -0.344 RESID 428 (F): C 174.600 174.600 176.516 -1.916 RESID 428 (F): CA 57.700 57.700 59.750 -2.050 RESID 428 (F): CB 38.000 38.000 40.117 -2.117 RESID 428 (F): H 6.560 6.560 7.331 -0.771 RESID 429 (G): N 105.500 105.500 103.372 2.128 RESID 429 (G): C 170.100 170.100 172.679 -2.579 RESID 429 (G): CA 44.400 44.400 44.785 -0.385 RESID 429 (G): H 7.650 7.650 7.641 0.009 RESID 430 (N): N 117.400 117.400 116.814 0.586 RESID 430 (N): HA 4.630 4.630 4.327 0.303 RESID 430 (N): C 173.200 173.200 175.001 -1.801 RESID 430 (N): CA 52.600 52.600 54.381 -1.781 RESID 430 (N): CB 37.200 37.200 39.089 -1.889 RESID 430 (N): H 9.020 9.020 7.692 1.328 RESID 431 (V): N 128.000 128.000 119.574 8.426 RESID 431 (V): HA 3.750 3.750 3.980 -0.230 RESID 431 (V): C 176.400 176.400 177.459 -1.059 RESID 431 (V): CA 61.800 61.800 63.656 -1.856 RESID 431 (V): CB 31.900 31.900 32.371 -0.471 RESID 431 (V): H 8.480 8.480 8.612 -0.132 RESID 432 (I): N 128.000 128.000 117.647 10.353 RESID 432 (I): HA 3.920 3.920 3.587 0.333 RESID 432 (I): C 176.100 176.100 175.793 0.307 RESID 432 (I): CA 62.500 62.500 63.867 -1.367 RESID 432 (I): CB 37.400 37.400 36.777 0.623 RESID 432 (I): H 8.840 8.840 8.968 -0.128 RESID 433 (S): N 113.600 113.600 113.913 -0.313 RESID 433 (S): HA 4.440 4.440 4.590 -0.150 RESID 433 (S): C 171.000 171.000 171.990 -0.990 RESID 433 (S): CA 57.300 57.300 58.250 -0.950 RESID 433 (S): CB 65.200 65.200 66.017 -0.817 RESID 433 (S): H 7.280 7.280 7.946 -0.666 RESID 434 (A): N 125.700 125.700 125.284 0.416 RESID 434 (A): HA 4.910 4.910 4.383 0.527 RESID 434 (A): C 174.600 174.600 175.312 -0.712 RESID 434 (A): CA 51.000 51.000 50.875 0.125 RESID 434 (A): CB 21.200 21.200 22.246 -1.046 RESID 434 (A): H 8.270 8.270 8.363 -0.093 RESID 435 (K): N 120.900 120.900 121.757 -0.857 RESID 435 (K): HA 4.470 4.470 4.314 0.156 RESID 435 (K): C 173.800 173.800 174.409 -0.609 RESID 435 (K): CA 53.700 53.700 55.105 -1.405 RESID 435 (K): CB 36.400 36.400 34.361 2.039 RESID 435 (K): H 8.490 8.490 7.501 0.989 RESID 436 (V): N 122.200 122.200 120.416 1.784 RESID 436 (V): HA 3.920 3.920 4.290 -0.370 RESID 436 (V): C 175.100 175.100 173.866 1.234 RESID 436 (V): CA 63.600 63.600 62.001 1.599 RESID 436 (V): CB 33.500 33.500 31.878 1.622 RESID 436 (V): H 8.390 8.390 8.259 0.131 RESID 437 (F): N 125.900 125.900 115.296 10.604 RESID 437 (F): HA 4.400 4.400 5.038 -0.638 RESID 437 (F): C 173.600 173.600 173.716 -0.116 RESID 437 (F): CA 57.700 57.700 56.386 1.314 RESID 437 (F): CB 39.000 39.000 41.285 -2.285 RESID 437 (F): H 8.250 8.250 7.090 1.160 RESID 438 (I): N 121.900 121.900 117.499 4.401 RESID 438 (I): HA 4.460 4.460 3.805 0.655 RESID 438 (I): C 175.700 175.700 174.081 1.619 RESID 438 (I): CA 58.300 58.300 62.760 -4.460 RESID 438 (I): CB 39.700 39.700 35.827 3.873 RESID 438 (I): H 8.520 8.520 8.676 -0.156 RESID 439 (D): N 126.500 126.500 119.136 7.364 RESID 439 (D): HA 4.580 4.580 4.897 -0.317 RESID 439 (D): C 176.300 176.300 175.558 0.742 RESID 439 (D): CA 53.600 53.600 53.061 0.539 RESID 439 (D): CB 42.300 42.300 43.644 -1.343 RESID 439 (D): H 8.730 8.730 7.955 0.775 RESID 440 (K): N 127.300 127.300 118.645 8.655 RESID 440 (K): HA 4.070 4.070 3.965 0.105 RESID 440 (K): C 176.900 176.900 176.751 0.149 RESID 440 (K): CA 57.800 57.800 57.575 0.225 RESID 440 (K): CB 32.100 32.100 30.172 1.928 RESID 440 (K): H 8.930 8.930 8.741 0.189 RESID 441 (Q): N 117.400 117.400 113.154 4.246 RESID 441 (Q): HA 4.230 4.230 4.008 0.222 RESID 441 (Q): C 177.200 177.200 175.547 1.653 RESID 441 (Q): CA 57.600 57.600 57.557 0.043 RESID 441 (Q): CB 28.800 28.800 26.952 1.848 RESID 441 (Q): H 8.650 8.650 8.711 -0.061 RESID 442 (T): N 107.300 107.300 114.774 -7.474 RESID 442 (T): HA 4.290 4.290 4.356 -0.066 RESID 442 (T): C 175.100 175.100 175.022 0.078 RESID 442 (T): CA 61.200 61.200 64.999 -3.799 RESID 442 (T): CB 70.300 70.300 69.487 0.813 RESID 442 (T): H 7.830 7.830 8.159 -0.329 RESID 443 (N): N 117.300 117.300 117.650 -0.350 RESID 443 (N): HA 4.300 4.300 4.840 -0.540 RESID 443 (N): C 173.400 173.400 173.762 -0.362 RESID 443 (N): CA 54.300 54.300 52.406 1.894 RESID 443 (N): CB 37.600 37.600 38.707 -1.107 RESID 443 (N): H 8.470 8.470 8.148 0.322 RESID 444 (L): N 118.000 118.000 118.381 -0.381 RESID 444 (L): HA 4.560 4.560 4.811 -0.251 RESID 444 (L): C 176.700 176.700 176.784 -0.084 RESID 444 (L): CA 53.300 53.300 54.758 -1.458 RESID 444 (L): CB 43.500 43.500 41.817 1.683 RESID 444 (L): H 7.660 7.660 7.658 0.002 RESID 445 (S): N 115.500 115.500 117.258 -1.758 RESID 445 (S): HA 4.460 4.460 4.526 -0.066 RESID 445 (S): C 176.500 176.500 174.114 2.386 RESID 445 (S): CA 57.900 57.900 57.516 0.384 RESID 445 (S): CB 63.500 63.500 64.895 -1.395 RESID 445 (S): H 8.840 8.840 8.029 0.811 RESID 446 (K): N 125.200 125.200 125.279 -0.079 RESID 446 (K): HA 4.500 4.500 3.960 0.540 RESID 446 (K): C 176.100 176.100 174.472 1.628 RESID 446 (K): CA 56.300 56.300 57.544 -1.244 RESID 446 (K): CB 32.200 32.200 32.227 -0.027 RESID 446 (K): H 9.230 9.230 8.768 0.462 RESID 447 (C): N 113.000 113.000 118.549 -5.549 RESID 447 (C): C 172.500 172.500 173.221 -0.721 RESID 447 (C): CA 60.400 60.400 57.476 2.924 RESID 447 (C): CB 24.900 24.900 29.712 -4.811 RESID 447 (C): H 10.020 10.020 8.026 1.994 RESID 448 (F): N 115.200 115.200 117.924 -2.724 RESID 448 (F): HA 5.340 5.340 4.182 1.158 RESID 448 (F): C 172.400 172.400 175.249 -2.849 RESID 448 (F): CA 54.700 54.700 58.270 -3.570 RESID 448 (F): CB 42.000 42.000 38.408 3.592 RESID 448 (F): H 7.810 7.810 8.329 -0.519 RESID 449 (G): N 107.700 107.700 106.554 1.146 RESID 449 (G): C 170.100 170.100 172.662 -2.562 RESID 449 (G): CA 45.200 45.200 44.899 0.301 RESID 449 (G): H 9.310 9.310 8.639 0.671 RESID 450 (F): N 119.900 119.900 113.610 6.290 RESID 450 (F): HA 5.430 5.430 5.114 0.316 RESID 450 (F): C 172.800 172.800 172.946 -0.146 RESID 450 (F): CA 55.000 55.000 56.791 -1.791 RESID 450 (F): CB 43.600 43.600 40.684 2.916 RESID 450 (F): H 8.760 8.760 7.847 0.913 RESID 451 (V): N 123.800 123.800 116.821 6.979 RESID 451 (V): HA 4.290 4.290 4.254 0.036 RESID 451 (V): C 172.400 172.400 175.438 -3.038 RESID 451 (V): CA 59.800 59.800 61.519 -1.719 RESID 451 (V): CB 36.100 36.100 36.462 -0.362 RESID 451 (V): H 7.930 7.930 8.292 -0.362 RESID 452 (S): N 119.600 119.600 119.906 -0.306 RESID 452 (S): HA 5.120 5.120 5.146 -0.026 RESID 452 (S): C 173.200 173.200 174.231 -1.031 RESID 452 (S): CA 55.700 55.700 57.085 -1.385 RESID 452 (S): CB 66.100 66.100 62.660 3.440 RESID 452 (S): H 8.540 8.540 8.503 0.037 RESID 453 (Y): N 121.400 121.400 123.559 -2.159 RESID 453 (Y): HA 5.380 5.380 4.489 0.891 RESID 453 (Y): C 173.600 173.600 177.085 -3.485 RESID 453 (Y): CA 56.500 56.500 60.018 -3.518 RESID 453 (Y): CB 42.200 42.200 38.839 3.361 RESID 453 (Y): H 8.380 8.380 7.682 0.698 RESID 454 (D): N 113.300 113.300 121.600 -8.300 RESID 454 (D): HA 4.490 4.490 4.336 0.154 RESID 454 (D): C 176.100 176.100 175.763 0.337 RESID 454 (D): CA 52.800 52.800 56.479 -3.679 RESID 454 (D): CB 40.400 40.400 41.653 -1.253 RESID 454 (D): H 7.860 7.860 8.525 -0.665 RESID 455 (N): N 113.800 113.800 111.474 2.326 RESID 455 (N): HA 5.050 5.050 5.035 0.015 RESID 455 (N): C 173.100 173.100 173.750 -0.650 RESID 455 (N): CA 50.700 50.700 52.011 -1.311 RESID 455 (N): CB 41.100 41.100 39.839 1.262 RESID 455 (N): H 7.200 7.200 7.985 -0.785 RESID 456 (P): HA 4.170 4.170 4.507 -0.337 RESID 456 (P): C 177.300 177.300 177.006 0.294 RESID 456 (P): CA 64.200 64.200 65.115 -0.915 RESID 456 (P): CB 32.300 32.300 31.971 0.329 RESID 457 (V): N 120.900 120.900 109.763 11.137 RESID 457 (V): HA 3.620 3.620 4.371 -0.751 RESID 457 (V): C 179.000 179.000 176.220 2.780 RESID 457 (V): CA 65.900 65.900 62.864 3.036 RESID 457 (V): CB 30.800 30.800 31.825 -1.025 RESID 457 (V): H 8.120 8.120 7.843 0.277 RESID 458 (S): N 117.800 117.800 116.647 1.153 RESID 458 (S): HA 3.940 3.940 4.651 -0.711 RESID 458 (S): C 173.600 173.600 175.580 -1.980 RESID 458 (S): CA 61.100 61.100 60.067 1.033 RESID 458 (S): CB 62.400 62.400 64.585 -2.185 RESID 458 (S): H 7.830 7.830 7.951 -0.121 RESID 459 (A): N 120.000 120.000 124.670 -4.670 RESID 459 (A): HA 3.750 3.750 3.811 -0.061 RESID 459 (A): C 178.100 178.100 178.093 0.007 RESID 459 (A): CA 54.500 54.500 53.845 0.655 RESID 459 (A): CB 17.900 17.900 18.273 -0.372 RESID 459 (A): H 6.370 6.370 7.684 -1.314 RESID 460 (Q): N 116.100 116.100 117.006 -0.906 RESID 460 (Q): HA 3.830 3.830 4.066 -0.236 RESID 460 (Q): C 178.000 178.000 176.769 1.231 RESID 460 (Q): CA 58.500 58.500 58.022 0.478 RESID 460 (Q): CB 27.400 27.400 27.867 -0.467 RESID 460 (Q): H 7.710 7.710 8.650 -0.940 RESID 461 (A): N 122.800 122.800 118.335 4.465 RESID 461 (A): HA 3.960 3.960 4.299 -0.339 RESID 461 (A): C 179.500 179.500 177.225 2.275 RESID 461 (A): CA 54.500 54.500 52.607 1.893 RESID 461 (A): CB 17.500 17.500 19.130 -1.630 RESID 461 (A): H 7.880 7.880 7.409 0.471 RESID 462 (A): N 121.400 121.400 119.455 1.945 RESID 462 (A): HA 2.400 2.400 3.838 -1.438 RESID 462 (A): C 179.400 179.400 177.955 1.445 RESID 462 (A): CA 54.100 54.100 52.610 1.490 RESID 462 (A): CB 18.700 18.700 20.665 -1.965 RESID 462 (A): H 7.860 7.860 7.619 0.241 RESID 463 (I): N 118.600 118.600 118.232 0.368 RESID 463 (I): HA 3.240 3.240 3.872 -0.632 RESID 463 (I): C 177.500 177.500 176.166 1.334 RESID 463 (I): CA 66.000 66.000 62.024 3.976 RESID 463 (I): CB 38.300 38.300 38.035 0.265 RESID 463 (I): H 8.090 8.090 8.107 -0.017 RESID 464 (Q): N 117.000 117.000 116.827 0.173 RESID 464 (Q): HA 3.870 3.870 4.428 -0.558 RESID 464 (Q): C 177.700 177.700 175.221 2.479 RESID 464 (Q): CA 58.200 58.200 55.955 2.245 RESID 464 (Q): CB 27.900 27.900 29.643 -1.743 RESID 464 (Q): H 7.780 7.780 7.680 0.100 RESID 465 (A): N 117.200 117.200 119.349 -2.149 RESID 465 (A): HA 4.230 4.230 4.460 -0.230 RESID 465 (A): C 179.200 179.200 176.340 2.860 RESID 465 (A): CA 53.800 53.800 52.570 1.230 RESID 465 (A): CB 21.100 21.100 19.454 1.645 RESID 465 (A): H 7.540 7.540 7.900 -0.360 RESID 466 (M): N 110.800 110.800 117.570 -6.770 RESID 466 (M): HA 4.820 4.820 4.762 0.058 RESID 466 (M): C 177.600 177.600 177.044 0.556 RESID 466 (M): CA 53.300 53.300 56.334 -3.034 RESID 466 (M): CB 31.600 31.600 34.694 -3.094 RESID 466 (M): H 8.230 8.230 7.800 0.430 RESID 467 (N): N 119.100 119.100 120.136 -1.036 RESID 467 (N): HA 4.490 4.490 4.574 -0.084 RESID 467 (N): C 176.300 176.300 175.817 0.483 RESID 467 (N): CA 56.200 56.200 54.127 2.073 RESID 467 (N): CB 38.200 38.200 38.854 -0.654 RESID 467 (N): H 8.560 8.560 7.825 0.735 RESID 468 (G): N 117.900 117.900 106.435 11.465 RESID 468 (G): C 172.800 172.800 173.512 -0.712 RESID 468 (G): CA 45.300 45.300 44.697 0.603 RESID 468 (G): H 8.930 8.930 8.173 0.757 RESID 469 (F): N 123.300 123.300 120.769 2.531 RESID 469 (F): HA 4.190 4.190 4.747 -0.557 RESID 469 (F): C 174.400 174.400 173.693 0.707 RESID 469 (F): CA 58.700 58.700 56.998 1.702 RESID 469 (F): CB 40.600 40.600 41.939 -1.339 RESID 469 (F): H 7.950 7.950 7.499 0.451 RESID 470 (Q): N 129.200 129.200 124.778 4.422 RESID 470 (Q): HA 4.590 4.590 4.253 0.337 RESID 470 (Q): C 174.100 174.100 173.841 0.259 RESID 470 (Q): CA 55.500 55.500 55.119 0.381 RESID 470 (Q): CB 28.800 28.800 29.765 -0.965 RESID 470 (Q): H 8.330 8.330 7.985 0.345 RESID 471 (I): N 126.300 126.300 122.446 3.854 RESID 471 (I): HA 4.170 4.170 4.101 0.069 RESID 471 (I): C 175.400 175.400 175.669 -0.269 RESID 471 (I): CA 59.600 59.600 60.079 -0.479 RESID 471 (I): CB 39.100 39.100 41.212 -2.112 RESID 471 (I): H 8.440 8.440 8.133 0.307 RESID 472 (G): N 117.500 117.500 114.808 2.692 RESID 472 (G): C 174.700 174.700 174.871 -0.171 RESID 472 (G): CA 46.500 46.500 46.072 0.428 RESID 472 (G): H 8.980 8.980 8.732 0.248 RESID 473 (M): N 124.100 124.100 111.088 13.012 RESID 473 (M): HA 4.380 4.380 4.022 0.358 RESID 473 (M): C 175.700 175.700 175.377 0.323 RESID 473 (M): CA 55.000 55.000 56.870 -1.870 RESID 473 (M): CB 32.900 32.900 30.836 2.064 RESID 473 (M): H 9.070 9.070 7.978 1.092 RESID 474 (K): N 118.700 118.700 119.178 -0.478 RESID 474 (K): HA 4.480 4.480 4.283 0.197 RESID 474 (K): C 174.300 174.300 176.362 -2.062 RESID 474 (K): CA 54.600 54.600 55.450 -0.851 RESID 474 (K): CB 35.100 35.100 32.508 2.592 RESID 474 (K): H 7.770 7.770 8.229 -0.459 RESID 475 (R): N 119.600 119.600 116.071 3.529 RESID 475 (R): HA 4.800 4.800 3.834 0.966 RESID 475 (R): C 175.700 175.700 175.493 0.207 RESID 475 (R): CA 54.000 54.000 56.919 -2.919 RESID 475 (R): CB 31.300 31.300 28.146 3.154 RESID 475 (R): H 8.350 8.350 8.015 0.335 RESID 476 (L): N 123.500 123.500 118.664 4.836 RESID 476 (L): HA 4.430 4.430 4.053 0.377 RESID 476 (L): C 177.600 177.600 175.330 2.270 RESID 476 (L): CA 55.500 55.500 56.079 -0.579 RESID 476 (L): CB 42.800 42.800 41.543 1.257 RESID 476 (L): H 9.130 9.130 8.172 0.958 RESID 477 (K): N 123.200 123.200 119.114 4.086 RESID 477 (K): HA 5.160 5.160 4.324 0.836 RESID 477 (K): C 174.100 174.100 173.881 0.219 RESID 477 (K): CA 54.500 54.500 55.046 -0.546 RESID 477 (K): CB 34.900 34.900 34.217 0.683 RESID 477 (K): H 8.090 8.090 8.116 -0.026 RESID 478 (V): N 127.100 127.100 123.959 3.141 RESID 478 (V): HA 4.900 4.900 4.606 0.294 RESID 478 (V): C 173.700 173.700 173.261 0.439 RESID 478 (V): CA 61.000 61.000 61.268 -0.268 RESID 478 (V): CB 33.700 33.700 34.062 -0.362 RESID 478 (V): H 8.820 8.820 8.102 0.718 RESID 479 (Q): N 123.600 123.600 123.009 0.591 RESID 479 (Q): HA 4.810 4.810 4.637 0.173 RESID 479 (Q): C 173.600 173.600 173.628 -0.028 RESID 479 (Q): CA 53.200 53.200 54.556 -1.356 RESID 479 (Q): CB 33.500 33.500 32.759 0.741 RESID 479 (Q): H 9.130 9.130 8.489 0.641 RESID 480 (L): N 123.200 123.200 120.904 2.296 RESID 480 (L): HA 4.440 4.440 4.627 -0.187 RESID 480 (L): C 177.100 177.100 176.018 1.082 RESID 480 (L): CA 54.600 54.600 53.940 0.660 RESID 480 (L): CB 42.400 42.400 44.201 -1.801 RESID 480 (L): H 8.840 8.840 8.266 0.574 RESID 481 (K): N 124.500 124.500 123.829 0.671 RESID 481 (K): HA 4.310 4.310 4.183 0.127 RESID 481 (K): C 175.200 175.200 175.837 -0.637 RESID 481 (K): CA 56.700 56.700 57.673 -0.973 RESID 481 (K): CB 33.100 33.100 31.024 2.076 RESID 481 (K): H 8.400 8.400 8.944 -0.544 RESID 482 (R): N 126.600 126.600 118.038 8.562 RESID 482 (R): HA 4.350 4.350 4.457 -0.107 RESID 482 (R): C 175.800 175.800 174.419 1.381 RESID 482 (R): CA 55.600 55.600 55.589 0.011 RESID 482 (R): CB 31.100 31.100 30.916 0.184 RESID 482 (R): H 8.770 8.770 8.365 0.405 RESID 483 (S): N 118.100 118.100 115.623 2.477 RESID 483 (S): HA 4.400 4.400 4.615 -0.215 RESID 483 (S): C 174.200 174.200 172.322 1.878 RESID 483 (S): CA 58.000 58.000 57.776 0.224 RESID 483 (S): CB 63.500 63.500 65.532 -2.032 RESID 483 (S): H 8.610 8.610 7.723 0.887 RESID 484 (K): N 123.000 123.000 120.717 2.283 RESID 484 (K): HA 4.210 4.210 4.646 -0.436 RESID 484 (K): C 175.900 175.900 174.950 0.950 RESID 484 (K): CA 56.300 56.300 55.642 0.658 RESID 484 (K): CB 32.500 32.500 34.618 -2.118 RESID 484 (K): H 8.560 8.560 8.427 0.133 RESID 485 (N): N 119.600 119.600 121.499 -1.899 RESID 485 (N): HA 4.600 4.600 4.891 -0.291 RESID 485 (N): C 174.400 174.400 174.144 0.256 RESID 485 (N): CA 52.900 52.900 52.724 0.176 RESID 485 (N): CB 38.400 38.400 39.774 -1.374 RESID 485 (N): H 8.560 8.560 8.577 -0.017 RESID 486 (D): N 121.100 121.100 119.021 2.079 RESID 486 (D): HA 4.520 4.520 4.703 -0.183 RESID 486 (D): C 175.700 175.700 174.938 0.762 RESID 486 (D): CA 54.000 54.000 52.979 1.021 RESID 486 (D): CB 40.800 40.800 43.015 -2.215 RESID 486 (D): H 8.250 8.250 8.037 0.213 RESID 487 (S): N 115.400 115.400 117.848 -2.448 RESID 487 (S): HA 4.310 4.310 4.550 -0.240 RESID 487 (S): C 172.800 172.800 174.047 -1.247 RESID 487 (S): CA 57.700 57.700 58.405 -0.705 RESID 487 (S): CB 63.600 63.600 63.603 -0.003 RESID 487 (S): H 8.090 8.090 8.500 -0.410 RESID 488 (K): N 122.300 122.300 121.920 0.380 RESID 488 (K): HA 4.050 4.050 4.068 -0.018 RESID 488 (K): C 174.500 174.500 174.711 -0.211 RESID 488 (K): CA 54.000 54.000 56.457 -2.457 RESID 488 (K): CB 32.400 32.400 29.866 2.534 RESID 488 (K): H 8.090 8.090 8.115 -0.025 RESID 489 (P): HA 4.280 4.280 4.344 -0.064 RESID 489 (P): C 175.000 175.000 176.357 -1.357 RESID 489 (P): CA 63.200 63.200 63.215 -0.015 RESID 489 (P): CB 31.100 31.100 32.553 -1.454 N HA C CA CB H RESID 396 (H): 5.507 -0.448 0.747 -2.264 1.675 -0.142 RESID 397 (M): 1.160 -0.325 1.134 0.041 -2.193 -0.124 RESID 398 (Q): 0.910 -0.321 0.373 -0.530 -2.412 0.060 RESID 399 (K): 1.258 -0.482 -1.525 -0.474 -1.586 -0.584 RESID 400 (E): 5.003 0.178 1.109 -2.118 2.629 0.296 RESID 401 (G): 4.324 ----- -0.843 -0.741 ----- 1.072 RESID 402 (P): ----- -0.077 -2.062 -2.094 -0.583 ----- RESID 403 (E): 2.293 -0.446 0.392 1.592 -2.696 0.571 RESID 404 (G): -1.973 ----- -1.026 -1.536 ----- -0.231 RESID 405 (A): -5.202 0.245 -1.213 -1.393 2.957 0.491 RESID 406 (N): -1.033 -0.139 -1.682 1.102 2.180 -0.296 RESID 407 (L): 3.090 0.955 -1.795 -3.418 3.756 1.651 RESID 408 (F): -2.811 0.395 -1.758 -0.711 4.539 1.044 RESID 409 (I): -1.085 0.421 -1.759 -2.639 1.958 0.784 RESID 410 (Y): 0.150 0.083 -0.614 -1.363 1.777 1.327 RESID 411 (H): -8.049 0.217 -2.261 0.237 -2.454 0.592 RESID 412 (L): -5.982 -0.144 0.135 -2.074 -0.545 -0.412 RESID 413 (P): ----- 0.020 0.341 -1.117 0.140 ----- RESID 414 (Q): 5.477 -0.047 -0.493 -0.553 0.063 0.582 RESID 415 (E): -2.818 -0.269 1.517 2.949 -2.485 1.239 RESID 416 (F): 3.670 -0.801 0.143 2.147 -3.269 0.005 RESID 417 (G): 5.672 ----- 1.660 -3.382 ----- 0.417 RESID 418 (D): 4.207 -0.730 1.264 2.684 -1.349 0.495 RESID 419 (Q): -4.382 -0.287 1.833 -0.351 -1.150 0.174 RESID 420 (D): 1.263 -0.558 0.400 2.948 -0.474 -1.127 RESID 421 (I): -3.903 0.136 0.635 0.462 -0.724 -0.135 RESID 422 (L): 6.092 -0.390 1.097 2.880 -0.465 0.193 RESID 423 (Q): -0.726 -0.518 2.362 2.668 -2.164 0.157 RESID 424 (M): -2.539 -0.604 -0.431 1.422 -0.204 -0.303 RESID 425 (F): -5.450 -0.245 -0.894 0.996 -1.320 -0.258 RESID 426 (M): 7.167 0.510 -1.418 -1.186 2.061 0.048 RESID 427 (P): ----- -0.233 -0.204 1.012 -0.210 ----- RESID 428 (F): -8.149 -0.344 -1.916 -2.050 -2.117 -0.771 RESID 429 (G): 2.128 ----- -2.579 -0.385 ----- 0.009 RESID 430 (N): 0.586 0.303 -1.801 -1.781 -1.889 1.328 RESID 431 (V): 8.426 -0.230 -1.059 -1.856 -0.471 -0.132 RESID 432 (I): 10.353 0.333 0.307 -1.367 0.623 -0.128 RESID 433 (S): -0.313 -0.150 -0.990 -0.950 -0.817 -0.666 RESID 434 (A): 0.416 0.527 -0.712 0.125 -1.046 -0.093 RESID 435 (K): -0.857 0.156 -0.609 -1.405 2.039 0.989 RESID 436 (V): 1.784 -0.370 1.234 1.599 1.622 0.131 RESID 437 (F): 10.604 -0.638 -0.116 1.314 -2.285 1.160 RESID 438 (I): 4.401 0.655 1.619 -4.460 3.873 -0.156 RESID 439 (D): 7.364 -0.317 0.742 0.539 -1.343 0.775 RESID 440 (K): 8.655 0.105 0.149 0.225 1.928 0.189 RESID 441 (Q): 4.246 0.222 1.653 0.043 1.848 -0.061 RESID 442 (T): -7.474 -0.066 0.078 -3.799 0.813 -0.329 RESID 443 (N): -0.350 -0.540 -0.362 1.894 -1.107 0.322 RESID 444 (L): -0.381 -0.251 -0.084 -1.458 1.683 0.002 RESID 445 (S): -1.758 -0.066 2.386 0.384 -1.395 0.811 RESID 446 (K): -0.079 0.540 1.628 -1.244 -0.027 0.462 RESID 447 (C): -5.549 ----- -0.721 2.924 -4.811 1.994 RESID 448 (F): -2.724 1.158 -2.849 -3.570 3.592 -0.519 RESID 449 (G): 1.146 ----- -2.562 0.301 ----- 0.671 RESID 450 (F): 6.290 0.316 -0.146 -1.791 2.916 0.913 RESID 451 (V): 6.979 0.036 -3.038 -1.719 -0.362 -0.362 RESID 452 (S): -0.306 -0.026 -1.031 -1.385 3.440 0.037 RESID 453 (Y): -2.159 0.891 -3.485 -3.518 3.361 0.698 RESID 454 (D): -8.300 0.154 0.337 -3.679 -1.253 -0.665 RESID 455 (N): 2.326 0.015 -0.650 -1.311 1.262 -0.785 RESID 456 (P): ----- -0.337 0.294 -0.915 0.329 ----- RESID 457 (V): 11.137 -0.751 2.780 3.036 -1.025 0.277 RESID 458 (S): 1.153 -0.711 -1.980 1.033 -2.185 -0.121 RESID 459 (A): -4.670 -0.061 0.007 0.655 -0.372 -1.314 RESID 460 (Q): -0.906 -0.236 1.231 0.478 -0.467 -0.940 RESID 461 (A): 4.465 -0.339 2.275 1.893 -1.630 0.471 RESID 462 (A): 1.945 -1.438 1.445 1.490 -1.965 0.241 RESID 463 (I): 0.368 -0.632 1.334 3.976 0.265 -0.017 RESID 464 (Q): 0.173 -0.558 2.479 2.245 -1.743 0.100 RESID 465 (A): -2.149 -0.230 2.860 1.230 1.645 -0.360 RESID 466 (M): -6.770 0.058 0.556 -3.034 -3.094 0.430 RESID 467 (N): -1.036 -0.084 0.483 2.073 -0.654 0.735 RESID 468 (G): 11.465 ----- -0.712 0.603 ----- 0.757 RESID 469 (F): 2.531 -0.557 0.707 1.702 -1.339 0.451 RESID 470 (Q): 4.422 0.337 0.259 0.381 -0.965 0.345 RESID 471 (I): 3.854 0.069 -0.269 -0.479 -2.112 0.307 RESID 472 (G): 2.692 ----- -0.171 0.428 ----- 0.248 RESID 473 (M): 13.012 0.358 0.323 -1.870 2.064 1.092 RESID 474 (K): -0.478 0.197 -2.062 -0.851 2.592 -0.459 RESID 475 (R): 3.529 0.966 0.207 -2.919 3.154 0.335 RESID 476 (L): 4.836 0.377 2.270 -0.579 1.257 0.958 RESID 477 (K): 4.086 0.836 0.219 -0.546 0.683 -0.026 RESID 478 (V): 3.141 0.294 0.439 -0.268 -0.362 0.718 RESID 479 (Q): 0.591 0.173 -0.028 -1.356 0.741 0.641 RESID 480 (L): 2.296 -0.187 1.082 0.660 -1.801 0.574 RESID 481 (K): 0.671 0.127 -0.637 -0.973 2.076 -0.544 RESID 482 (R): 8.562 -0.107 1.381 0.011 0.184 0.405 RESID 483 (S): 2.477 -0.215 1.878 0.224 -2.032 0.887 RESID 484 (K): 2.283 -0.436 0.950 0.658 -2.118 0.133 RESID 485 (N): -1.899 -0.291 0.256 0.176 -1.374 -0.017 RESID 486 (D): 2.079 -0.183 0.762 1.021 -2.215 0.213 RESID 487 (S): -2.448 -0.240 -1.247 -0.705 -0.003 -0.410 RESID 488 (K): 0.380 -0.018 -0.211 -2.457 2.534 -0.025 RESID 489 (P): ----- -0.064 -1.357 -0.015 -1.454 ----- DATA CS_STAT_INFO N RMS: 4.755 ppm Count: 90 Average Difference: -1.333 +/- 4.590 ppm DATA CS_STAT_INFO HA RMS: 0.458 ppm Count: 101 Average Difference: 0.068 +/- 0.455 ppm DATA CS_STAT_INFO C RMS: 1.388 ppm Count: 95 Average Difference: 0.011 +/- 1.395 ppm DATA CS_STAT_INFO CA RMS: 1.816 ppm Count: 95 Average Difference: 0.271 +/- 1.805 ppm DATA CS_STAT_INFO CB RMS: 1.970 ppm Count: 88 Average Difference: 0.062 +/- 1.980 ppm DATA CS_STAT_INFO HN RMS: 0.650 ppm Count: 90 Average Difference: -0.206 +/- 0.620 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 395 (S): N 115.500 115.500 115.074 0.426 RESID 395 (S): HA 4.300 4.300 4.207 0.093 RESID 395 (S): C 173.900 173.900 173.723 0.177 RESID 395 (S): CA 57.900 57.900 59.721 -1.821 RESID 395 (S): CB 63.400 63.400 62.035 1.365 RESID 395 (S): H 8.200 8.200 8.963 -0.763 RESID 396 (H): N 123.500 123.500 115.619 7.881 RESID 396 (H): HA 4.560 4.560 4.760 -0.200 RESID 396 (H): C 174.100 174.100 173.334 0.766 RESID 396 (H): CA 53.700 53.700 55.161 -1.461 RESID 396 (H): CB 32.200 32.200 30.800 1.400 RESID 396 (H): H 8.120 8.120 7.359 0.761 RESID 397 (M): N 121.200 121.200 119.945 1.255 RESID 397 (M): HA 4.320 4.320 4.713 -0.393 RESID 397 (M): C 175.400 175.400 175.100 0.300 RESID 397 (M): CA 55.000 55.000 54.663 0.338 RESID 397 (M): CB 32.500 32.500 35.245 -2.745 RESID 397 (M): H 8.300 8.300 8.313 -0.013 RESID 398 (Q): N 122.100 122.100 117.386 4.714 RESID 398 (Q): HA 4.190 4.190 4.052 0.138 RESID 398 (Q): C 174.800 174.800 174.817 -0.017 RESID 398 (Q): CA 55.200 55.200 57.531 -2.331 RESID 398 (Q): CB 28.900 28.900 27.966 0.933 RESID 398 (Q): H 8.540 8.540 8.789 -0.249 RESID 399 (K): N 123.000 123.000 116.742 6.258 RESID 399 (K): HA 4.220 4.220 4.524 -0.304 RESID 399 (K): C 174.800 174.800 175.102 -0.302 RESID 399 (K): CA 55.600 55.600 55.129 0.471 RESID 399 (K): CB 33.000 33.000 35.574 -2.574 RESID 399 (K): H 8.180 8.180 7.515 0.665 RESID 400 (E): N 122.000 122.000 117.818 4.182 RESID 400 (E): HA 4.430 4.430 4.059 0.371 RESID 400 (E): C 176.400 176.400 175.183 1.217 RESID 400 (E): CA 55.400 55.400 57.522 -2.122 RESID 400 (E): CB 31.400 31.400 28.770 2.630 RESID 400 (E): H 8.350 8.350 8.857 -0.507 RESID 401 (G): N 109.500 109.500 105.543 3.957 RESID 401 (G): C 171.500 171.500 172.912 -1.412 RESID 401 (G): CA 43.700 43.700 44.533 -0.833 RESID 401 (G): H 9.050 9.050 8.032 1.018 RESID 402 (P): HA 4.420 4.420 4.530 -0.110 RESID 402 (P): C 173.900 173.900 176.417 -2.517 RESID 402 (P): CA 61.900 61.900 64.369 -2.469 RESID 402 (P): CB 32.200 32.200 32.616 -0.416 RESID 403 (E): N 119.600 119.600 118.091 1.509 RESID 403 (E): HA 3.960 3.960 4.468 -0.508 RESID 403 (E): C 177.300 177.300 175.882 1.418 RESID 403 (E): CA 58.100 58.100 57.018 1.082 RESID 403 (E): CB 29.000 29.000 30.458 -1.458 RESID 403 (E): H 8.420 8.420 8.342 0.078 RESID 404 (G): N 112.800 112.800 107.318 5.482 RESID 404 (G): C 173.300 173.300 174.051 -0.751 RESID 404 (G): CA 44.900 44.900 45.466 -0.566 RESID 404 (G): H 8.500 8.500 8.433 0.067 RESID 405 (A): N 120.000 120.000 124.177 -4.177 RESID 405 (A): HA 4.550 4.550 4.335 0.215 RESID 405 (A): C 174.100 174.100 175.691 -1.591 RESID 405 (A): CA 50.500 50.500 51.628 -1.128 RESID 405 (A): CB 20.800 20.800 17.049 3.751 RESID 405 (A): H 8.360 8.360 8.349 0.011 RESID 406 (N): N 115.500 115.500 117.733 -2.233 RESID 406 (N): HA 5.190 5.190 5.043 0.147 RESID 406 (N): C 172.900 172.900 174.440 -1.540 RESID 406 (N): CA 52.600 52.600 51.520 1.080 RESID 406 (N): CB 40.900 40.900 38.739 2.161 RESID 406 (N): H 7.690 7.690 7.911 -0.221 RESID 407 (L): N 123.400 123.400 120.560 2.840 RESID 407 (L): HA 4.960 4.960 4.463 0.497 RESID 407 (L): C 174.900 174.900 176.319 -1.419 RESID 407 (L): CA 53.100 53.100 54.868 -1.768 RESID 407 (L): CB 45.400 45.400 42.428 2.972 RESID 407 (L): H 9.290 9.290 7.414 1.876 RESID 408 (F): N 118.700 118.700 120.648 -1.948 RESID 408 (F): HA 5.300 5.300 4.876 0.424 RESID 408 (F): C 174.200 174.200 175.468 -1.268 RESID 408 (F): CA 56.300 56.300 57.425 -1.125 RESID 408 (F): CB 42.700 42.700 38.612 4.088 RESID 408 (F): H 9.150 9.150 8.719 0.431 RESID 409 (I): N 120.800 120.800 123.893 -3.093 RESID 409 (I): HA 4.970 4.970 4.552 0.418 RESID 409 (I): C 173.900 173.900 173.954 -0.054 RESID 409 (I): CA 59.000 59.000 61.063 -2.063 RESID 409 (I): CB 40.400 40.400 39.021 1.379 RESID 409 (I): H 8.380 8.380 8.867 -0.487 RESID 410 (Y): N 123.200 123.200 121.455 1.745 RESID 410 (Y): HA 4.940 4.940 4.608 0.332 RESID 410 (Y): C 174.300 174.300 175.676 -1.376 RESID 410 (Y): CA 56.200 56.200 57.678 -1.478 RESID 410 (Y): CB 40.800 40.800 38.974 1.827 RESID 410 (Y): H 9.440 9.440 8.501 0.939 RESID 411 (H): N 112.100 112.100 121.525 -9.425 RESID 411 (H): HA 4.450 4.450 4.261 0.189 RESID 411 (H): C 173.300 173.300 174.589 -1.289 RESID 411 (H): CA 55.900 55.900 56.171 -0.271 RESID 411 (H): CB 26.200 26.200 27.284 -1.083 RESID 411 (H): H 8.580 8.580 8.094 0.486 RESID 412 (L): N 115.100 115.100 124.111 -9.011 RESID 412 (L): HA 3.960 3.960 4.194 -0.234 RESID 412 (L): C 175.100 175.100 175.267 -0.167 RESID 412 (L): CA 52.400 52.400 54.097 -1.697 RESID 412 (L): CB 42.000 42.000 42.576 -0.576 RESID 412 (L): H 7.560 7.560 7.273 0.287 RESID 413 (P): HA 4.270 4.270 4.196 0.074 RESID 413 (P): C 177.600 177.600 176.791 0.809 RESID 413 (P): CA 62.300 62.300 63.279 -0.980 RESID 413 (P): CB 32.200 32.200 31.788 0.412 RESID 414 (Q): N 125.500 125.500 117.480 8.020 RESID 414 (Q): HA 4.080 4.080 4.382 -0.302 RESID 414 (Q): C 175.400 175.400 176.321 -0.921 RESID 414 (Q): CA 57.000 57.000 57.407 -0.407 RESID 414 (Q): CB 28.500 28.500 28.967 -0.467 RESID 414 (Q): H 9.170 9.170 8.814 0.356 RESID 415 (E): N 115.300 115.300 118.223 -2.923 RESID 415 (E): HA 4.260 4.260 4.592 -0.332 RESID 415 (E): C 176.700 176.700 175.693 1.007 RESID 415 (E): CA 58.700 58.700 56.198 2.502 RESID 415 (E): CB 28.300 28.300 30.554 -2.254 RESID 415 (E): H 9.390 9.390 8.611 0.779 RESID 416 (F): N 121.700 121.700 118.567 3.133 RESID 416 (F): HA 4.610 4.610 5.039 -0.429 RESID 416 (F): C 176.400 176.400 176.418 -0.018 RESID 416 (F): CA 57.400 57.400 56.386 1.014 RESID 416 (F): CB 38.700 38.700 42.054 -3.354 RESID 416 (F): H 7.610 7.610 7.618 -0.008 RESID 417 (G): N 113.000 113.000 106.175 6.825 RESID 417 (G): C 174.300 174.300 173.093 1.207 RESID 417 (G): CA 42.900 42.900 45.339 -2.439 RESID 417 (G): H 9.740 9.740 7.886 1.854 RESID 418 (D): N 121.500 121.500 118.352 3.148 RESID 418 (D): HA 3.940 3.940 4.484 -0.544 RESID 418 (D): C 177.900 177.900 176.584 1.316 RESID 418 (D): CA 57.600 57.600 55.428 2.172 RESID 418 (D): CB 39.700 39.700 41.044 -1.344 RESID 418 (D): H 8.680 8.680 8.468 0.212 RESID 419 (Q): N 116.400 116.400 118.702 -2.302 RESID 419 (Q): HA 3.910 3.910 4.267 -0.357 RESID 419 (Q): C 177.600 177.600 176.021 1.579 RESID 419 (Q): CA 58.000 58.000 57.467 0.533 RESID 419 (Q): CB 27.400 27.400 28.855 -1.455 RESID 419 (Q): H 8.780 8.780 8.141 0.639 RESID 420 (D): N 117.500 117.500 117.742 -0.242 RESID 420 (D): HA 4.010 4.010 4.576 -0.566 RESID 420 (D): C 178.000 178.000 176.333 1.667 RESID 420 (D): CA 56.700 56.700 53.501 3.199 RESID 420 (D): CB 39.800 39.800 41.028 -1.228 RESID 420 (D): H 7.210 7.210 7.907 -0.697 RESID 421 (I): N 117.000 117.000 120.402 -3.402 RESID 421 (I): HA 4.080 4.080 3.950 0.130 RESID 421 (I): C 176.500 176.500 176.795 -0.295 RESID 421 (I): CA 64.000 64.000 64.212 -0.212 RESID 421 (I): CB 37.300 37.300 38.224 -0.924 RESID 421 (I): H 7.610 7.610 7.861 -0.251 RESID 422 (L): N 123.200 123.200 119.443 3.757 RESID 422 (L): HA 3.760 3.760 4.034 -0.274 RESID 422 (L): C 177.800 177.800 178.140 -0.340 RESID 422 (L): CA 58.600 58.600 57.669 0.931 RESID 422 (L): CB 41.200 41.200 41.701 -0.501 RESID 422 (L): H 7.870 7.870 7.823 0.047 RESID 423 (Q): N 115.600 115.600 116.798 -1.198 RESID 423 (Q): HA 3.880 3.880 4.105 -0.225 RESID 423 (Q): C 177.800 177.800 176.235 1.565 RESID 423 (Q): CA 58.600 58.600 58.142 0.458 RESID 423 (Q): CB 27.900 27.900 28.082 -0.182 RESID 423 (Q): H 7.860 7.860 8.184 -0.324 RESID 424 (M): N 115.500 115.500 115.180 0.320 RESID 424 (M): HA 3.910 3.910 4.686 -0.776 RESID 424 (M): C 175.500 175.500 176.496 -0.996 RESID 424 (M): CA 57.800 57.800 55.146 2.654 RESID 424 (M): CB 34.300 34.300 34.496 -0.196 RESID 424 (M): H 7.560 7.560 7.574 -0.014 RESID 425 (F): N 112.300 112.300 117.020 -4.720 RESID 425 (F): HA 4.700 4.700 4.982 -0.282 RESID 425 (F): C 177.300 177.300 177.856 -0.556 RESID 425 (F): CA 59.900 59.900 58.359 1.541 RESID 425 (F): CB 38.500 38.500 40.074 -1.573 RESID 425 (F): H 7.680 7.680 7.954 -0.274 RESID 426 (M): N 127.400 127.400 120.535 6.865 RESID 426 (M): HA 4.630 4.630 4.194 0.436 RESID 426 (M): C 173.800 173.800 175.210 -1.410 RESID 426 (M): CA 59.100 59.100 60.188 -1.088 RESID 426 (M): CB 31.800 31.800 29.737 2.063 RESID 426 (M): H 8.540 8.540 7.983 0.557 RESID 427 (P): HA 4.010 4.010 4.221 -0.211 RESID 427 (P): C 176.800 176.800 176.631 0.169 RESID 427 (P): CA 65.200 65.200 64.409 0.791 RESID 427 (P): CB 30.600 30.600 30.488 0.112 RESID 428 (F): N 110.000 110.000 117.512 -7.512 RESID 428 (F): HA 4.270 4.270 4.667 -0.397 RESID 428 (F): C 174.600 174.600 176.311 -1.711 RESID 428 (F): CA 57.700 57.700 58.672 -0.972 RESID 428 (F): CB 38.000 38.000 41.045 -3.045 RESID 428 (F): H 6.560 6.560 7.583 -1.023 RESID 429 (G): N 105.500 105.500 106.590 -1.090 RESID 429 (G): C 170.100 170.100 172.797 -2.697 RESID 429 (G): CA 44.400 44.400 45.416 -1.016 RESID 429 (G): H 7.650 7.650 7.576 0.074 RESID 430 (N): N 117.400 117.400 116.929 0.471 RESID 430 (N): HA 4.630 4.630 4.221 0.409 RESID 430 (N): C 173.200 173.200 174.234 -1.034 RESID 430 (N): CA 52.600 52.600 54.467 -1.867 RESID 430 (N): CB 37.200 37.200 39.275 -2.075 RESID 430 (N): H 9.020 9.020 7.969 1.051 RESID 431 (V): N 128.000 128.000 120.027 7.973 RESID 431 (V): HA 3.750 3.750 4.300 -0.550 RESID 431 (V): C 176.400 176.400 176.834 -0.434 RESID 431 (V): CA 61.800 61.800 61.597 0.203 RESID 431 (V): CB 31.900 31.900 32.904 -1.004 RESID 431 (V): H 8.480 8.480 8.613 -0.133 RESID 432 (I): N 128.000 128.000 119.617 8.383 RESID 432 (I): HA 3.920 3.920 3.615 0.305 RESID 432 (I): C 176.100 176.100 176.182 -0.082 RESID 432 (I): CA 62.500 62.500 64.369 -1.869 RESID 432 (I): CB 37.400 37.400 36.598 0.802 RESID 432 (I): H 8.840 8.840 8.715 0.125 RESID 433 (S): N 113.600 113.600 114.619 -1.019 RESID 433 (S): HA 4.440 4.440 4.706 -0.266 RESID 433 (S): C 171.000 171.000 172.155 -1.155 RESID 433 (S): CA 57.300 57.300 57.582 -0.282 RESID 433 (S): CB 65.200 65.200 66.490 -1.290 RESID 433 (S): H 7.280 7.280 8.054 -0.774 RESID 434 (A): N 125.700 125.700 124.693 1.007 RESID 434 (A): HA 4.910 4.910 4.515 0.395 RESID 434 (A): C 174.600 174.600 176.225 -1.625 RESID 434 (A): CA 51.000 51.000 51.427 -0.427 RESID 434 (A): CB 21.200 21.200 21.272 -0.072 RESID 434 (A): H 8.270 8.270 8.374 -0.104 RESID 435 (K): N 120.900 120.900 120.601 0.299 RESID 435 (K): HA 4.470 4.470 4.661 -0.191 RESID 435 (K): C 173.800 173.800 176.855 -3.055 RESID 435 (K): CA 53.700 53.700 55.587 -1.887 RESID 435 (K): CB 36.400 36.400 34.972 1.428 RESID 435 (K): H 8.490 8.490 7.992 0.498 RESID 436 (V): N 122.200 122.200 118.025 4.175 RESID 436 (V): HA 3.920 3.920 3.660 0.260 RESID 436 (V): C 175.100 175.100 175.341 -0.241 RESID 436 (V): CA 63.600 63.600 66.127 -2.527 RESID 436 (V): CB 33.500 33.500 31.100 2.400 RESID 436 (V): H 8.390 8.390 7.649 0.741 RESID 437 (F): N 125.900 125.900 116.720 9.180 RESID 437 (F): HA 4.400 4.400 4.880 -0.480 RESID 437 (F): C 173.600 173.600 174.086 -0.486 RESID 437 (F): CA 57.700 57.700 55.952 1.748 RESID 437 (F): CB 39.000 39.000 40.085 -1.085 RESID 437 (F): H 8.250 8.250 8.256 -0.006 RESID 438 (I): N 121.900 121.900 113.111 8.789 RESID 438 (I): HA 4.460 4.460 3.572 0.888 RESID 438 (I): C 175.700 175.700 174.835 0.865 RESID 438 (I): CA 58.300 58.300 62.470 -4.170 RESID 438 (I): CB 39.700 39.700 37.266 2.434 RESID 438 (I): H 8.520 8.520 8.088 0.432 RESID 439 (D): N 126.500 126.500 122.307 4.193 RESID 439 (D): HA 4.580 4.580 4.549 0.031 RESID 439 (D): C 176.300 176.300 176.032 0.268 RESID 439 (D): CA 53.600 53.600 53.688 -0.088 RESID 439 (D): CB 42.300 42.300 40.915 1.385 RESID 439 (D): H 8.730 8.730 8.529 0.201 RESID 440 (K): N 127.300 127.300 117.312 9.988 RESID 440 (K): HA 4.070 4.070 3.938 0.132 RESID 440 (K): C 176.900 176.900 176.176 0.724 RESID 440 (K): CA 57.800 57.800 57.797 0.003 RESID 440 (K): CB 32.100 32.100 31.138 0.962 RESID 440 (K): H 8.930 8.930 8.360 0.570 RESID 441 (Q): N 117.400 117.400 115.921 1.479 RESID 441 (Q): HA 4.230 4.230 4.417 -0.187 RESID 441 (Q): C 177.200 177.200 175.357 1.843 RESID 441 (Q): CA 57.600 57.600 56.596 1.004 RESID 441 (Q): CB 28.800 28.800 29.881 -1.081 RESID 441 (Q): H 8.650 8.650 7.995 0.655 RESID 442 (T): N 107.300 107.300 110.373 -3.073 RESID 442 (T): HA 4.290 4.290 4.379 -0.089 RESID 442 (T): C 175.100 175.100 174.626 0.474 RESID 442 (T): CA 61.200 61.200 61.454 -0.254 RESID 442 (T): CB 70.300 70.300 69.147 1.153 RESID 442 (T): H 7.830 7.830 7.752 0.078 RESID 443 (N): N 117.300 117.300 119.126 -1.826 RESID 443 (N): HA 4.300 4.300 4.313 -0.013 RESID 443 (N): C 173.400 173.400 174.773 -1.373 RESID 443 (N): CA 54.300 54.300 53.440 0.860 RESID 443 (N): CB 37.600 37.600 37.204 0.396 RESID 443 (N): H 8.470 8.470 8.253 0.217 RESID 444 (L): N 118.000 118.000 115.117 2.883 RESID 444 (L): HA 4.560 4.560 4.313 0.247 RESID 444 (L): C 176.700 176.700 176.988 -0.288 RESID 444 (L): CA 53.300 53.300 55.456 -2.156 RESID 444 (L): CB 43.500 43.500 42.400 1.101 RESID 444 (L): H 7.660 7.660 7.318 0.342 RESID 445 (S): N 115.500 115.500 116.531 -1.031 RESID 445 (S): HA 4.460 4.460 4.438 0.022 RESID 445 (S): C 176.500 176.500 174.019 2.481 RESID 445 (S): CA 57.900 57.900 58.131 -0.231 RESID 445 (S): CB 63.500 63.500 63.352 0.148 RESID 445 (S): H 8.840 8.840 8.204 0.636 RESID 446 (K): N 125.200 125.200 125.401 -0.201 RESID 446 (K): HA 4.500 4.500 4.508 -0.008 RESID 446 (K): C 176.100 176.100 174.573 1.527 RESID 446 (K): CA 56.300 56.300 55.466 0.834 RESID 446 (K): CB 32.200 32.200 35.751 -3.551 RESID 446 (K): H 9.230 9.230 8.253 0.977 RESID 447 (C): N 113.000 113.000 122.913 -9.913 RESID 447 (C): C 172.500 172.500 173.987 -1.487 RESID 447 (C): CA 60.400 60.400 58.553 1.847 RESID 447 (C): CB 24.900 24.900 28.376 -3.476 RESID 447 (C): H 10.020 10.020 8.327 1.693 RESID 448 (F): N 115.200 115.200 120.601 -5.401 RESID 448 (F): HA 5.340 5.340 3.499 1.841 RESID 448 (F): C 172.400 172.400 173.753 -1.353 RESID 448 (F): CA 54.700 54.700 57.916 -3.216 RESID 448 (F): CB 42.000 42.000 37.761 4.239 RESID 448 (F): H 7.810 7.810 7.727 0.083 RESID 449 (G): N 107.700 107.700 105.880 1.820 RESID 449 (G): C 170.100 170.100 172.572 -2.472 RESID 449 (G): CA 45.200 45.200 43.595 1.605 RESID 449 (G): H 9.310 9.310 7.718 1.592 RESID 450 (F): N 119.900 119.900 115.147 4.753 RESID 450 (F): HA 5.430 5.430 5.294 0.136 RESID 450 (F): C 172.800 172.800 172.960 -0.160 RESID 450 (F): CA 55.000 55.000 56.399 -1.399 RESID 450 (F): CB 43.600 43.600 41.487 2.113 RESID 450 (F): H 8.760 8.760 8.518 0.242 RESID 451 (V): N 123.800 123.800 117.884 5.916 RESID 451 (V): HA 4.290 4.290 4.129 0.161 RESID 451 (V): C 172.400 172.400 175.240 -2.840 RESID 451 (V): CA 59.800 59.800 60.501 -0.701 RESID 451 (V): CB 36.100 36.100 35.050 1.050 RESID 451 (V): H 7.930 7.930 8.295 -0.365 RESID 452 (S): N 119.600 119.600 124.267 -4.667 RESID 452 (S): HA 5.120 5.120 4.943 0.177 RESID 452 (S): C 173.200 173.200 173.741 -0.541 RESID 452 (S): CA 55.700 55.700 57.916 -2.216 RESID 452 (S): CB 66.100 66.100 61.754 4.346 RESID 452 (S): H 8.540 8.540 8.636 -0.096 RESID 453 (Y): N 121.400 121.400 123.115 -1.715 RESID 453 (Y): HA 5.380 5.380 4.211 1.169 RESID 453 (Y): C 173.600 173.600 176.890 -3.290 RESID 453 (Y): CA 56.500 56.500 60.465 -3.965 RESID 453 (Y): CB 42.200 42.200 39.508 2.692 RESID 453 (Y): H 8.380 8.380 7.691 0.689 RESID 454 (D): N 113.300 113.300 124.729 -11.429 RESID 454 (D): HA 4.490 4.490 4.339 0.151 RESID 454 (D): C 176.100 176.100 175.591 0.509 RESID 454 (D): CA 52.800 52.800 56.866 -4.066 RESID 454 (D): CB 40.400 40.400 41.773 -1.373 RESID 454 (D): H 7.860 7.860 8.256 -0.396 RESID 455 (N): N 113.800 113.800 111.974 1.826 RESID 455 (N): HA 5.050 5.050 5.037 0.013 RESID 455 (N): C 173.100 173.100 173.477 -0.377 RESID 455 (N): CA 50.700 50.700 52.306 -1.605 RESID 455 (N): CB 41.100 41.100 39.873 1.227 RESID 455 (N): H 7.200 7.200 8.390 -1.190 RESID 456 (P): HA 4.170 4.170 4.396 -0.226 RESID 456 (P): C 177.300 177.300 176.749 0.551 RESID 456 (P): CA 64.200 64.200 65.097 -0.897 RESID 456 (P): CB 32.300 32.300 32.169 0.131 RESID 457 (V): N 120.900 120.900 115.932 4.968 RESID 457 (V): HA 3.620 3.620 4.142 -0.522 RESID 457 (V): C 179.000 179.000 175.602 3.398 RESID 457 (V): CA 65.900 65.900 62.773 3.127 RESID 457 (V): CB 30.800 30.800 31.779 -0.979 RESID 457 (V): H 8.120 8.120 8.043 0.077 RESID 458 (S): N 117.800 117.800 116.638 1.162 RESID 458 (S): HA 3.940 3.940 4.613 -0.673 RESID 458 (S): C 173.600 173.600 175.308 -1.708 RESID 458 (S): CA 61.100 61.100 60.009 1.091 RESID 458 (S): CB 62.400 62.400 65.131 -2.731 RESID 458 (S): H 7.830 7.830 7.891 -0.061 RESID 459 (A): N 120.000 120.000 124.640 -4.640 RESID 459 (A): HA 3.750 3.750 2.874 0.876 RESID 459 (A): C 178.100 178.100 177.794 0.306 RESID 459 (A): CA 54.500 54.500 53.639 0.861 RESID 459 (A): CB 17.900 17.900 18.017 -0.117 RESID 459 (A): H 6.370 6.370 8.217 -1.847 RESID 460 (Q): N 116.100 116.100 118.083 -1.983 RESID 460 (Q): HA 3.830 3.830 4.047 -0.217 RESID 460 (Q): C 178.000 178.000 176.534 1.466 RESID 460 (Q): CA 58.500 58.500 57.746 0.754 RESID 460 (Q): CB 27.400 27.400 27.774 -0.374 RESID 460 (Q): H 7.710 7.710 8.270 -0.560 RESID 461 (A): N 122.800 122.800 120.122 2.678 RESID 461 (A): HA 3.960 3.960 4.281 -0.321 RESID 461 (A): C 179.500 179.500 177.397 2.103 RESID 461 (A): CA 54.500 54.500 52.391 2.109 RESID 461 (A): CB 17.500 17.500 18.944 -1.444 RESID 461 (A): H 7.880 7.880 7.563 0.317 RESID 462 (A): N 121.400 121.400 119.570 1.830 RESID 462 (A): HA 2.400 2.400 3.704 -1.304 RESID 462 (A): C 179.400 179.400 178.028 1.372 RESID 462 (A): CA 54.100 54.100 52.613 1.487 RESID 462 (A): CB 18.700 18.700 20.208 -1.508 RESID 462 (A): H 7.860 7.860 7.378 0.482 RESID 463 (I): N 118.600 118.600 118.155 0.445 RESID 463 (I): HA 3.240 3.240 3.883 -0.643 RESID 463 (I): C 177.500 177.500 176.124 1.376 RESID 463 (I): CA 66.000 66.000 63.163 2.837 RESID 463 (I): CB 38.300 38.300 38.043 0.257 RESID 463 (I): H 8.090 8.090 7.871 0.219 RESID 464 (Q): N 117.000 117.000 115.891 1.109 RESID 464 (Q): HA 3.870 3.870 4.368 -0.498 RESID 464 (Q): C 177.700 177.700 174.899 2.801 RESID 464 (Q): CA 58.200 58.200 55.673 2.527 RESID 464 (Q): CB 27.900 27.900 28.628 -0.729 RESID 464 (Q): H 7.780 7.780 7.944 -0.164 RESID 465 (A): N 117.200 117.200 120.714 -3.514 RESID 465 (A): HA 4.230 4.230 4.205 0.025 RESID 465 (A): C 179.200 179.200 176.732 2.468 RESID 465 (A): CA 53.800 53.800 53.129 0.671 RESID 465 (A): CB 21.100 21.100 20.154 0.946 RESID 465 (A): H 7.540 7.540 7.490 0.050 RESID 466 (M): N 110.800 110.800 116.574 -5.774 RESID 466 (M): HA 4.820 4.820 4.665 0.155 RESID 466 (M): C 177.600 177.600 175.720 1.880 RESID 466 (M): CA 53.300 53.300 55.013 -1.713 RESID 466 (M): CB 31.600 31.600 34.883 -3.283 RESID 466 (M): H 8.230 8.230 7.860 0.370 RESID 467 (N): N 119.100 119.100 118.445 0.655 RESID 467 (N): HA 4.490 4.490 4.622 -0.132 RESID 467 (N): C 176.300 176.300 176.968 -0.668 RESID 467 (N): CA 56.200 56.200 54.514 1.685 RESID 467 (N): CB 38.200 38.200 38.663 -0.463 RESID 467 (N): H 8.560 8.560 7.425 1.135 RESID 468 (G): N 117.900 117.900 113.555 4.345 RESID 468 (G): C 172.800 172.800 173.460 -0.660 RESID 468 (G): CA 45.300 45.300 45.675 -0.375 RESID 468 (G): H 8.930 8.930 8.567 0.363 RESID 469 (F): N 123.300 123.300 120.902 2.398 RESID 469 (F): HA 4.190 4.190 4.746 -0.556 RESID 469 (F): C 174.400 174.400 173.550 0.850 RESID 469 (F): CA 58.700 58.700 55.952 2.748 RESID 469 (F): CB 40.600 40.600 41.732 -1.132 RESID 469 (F): H 7.950 7.950 7.586 0.364 RESID 470 (Q): N 129.200 129.200 126.486 2.714 RESID 470 (Q): HA 4.590 4.590 4.334 0.256 RESID 470 (Q): C 174.100 174.100 174.709 -0.609 RESID 470 (Q): CA 55.500 55.500 55.030 0.470 RESID 470 (Q): CB 28.800 28.800 29.508 -0.708 RESID 470 (Q): H 8.330 8.330 8.125 0.205 RESID 471 (I): N 126.300 126.300 124.916 1.384 RESID 471 (I): HA 4.170 4.170 4.177 -0.007 RESID 471 (I): C 175.400 175.400 174.019 1.381 RESID 471 (I): CA 59.600 59.600 60.307 -0.707 RESID 471 (I): CB 39.100 39.100 38.315 0.785 RESID 471 (I): H 8.440 8.440 8.688 -0.248 RESID 472 (G): N 117.500 117.500 110.450 7.050 RESID 472 (G): C 174.700 174.700 175.386 -0.686 RESID 472 (G): CA 46.500 46.500 44.550 1.950 RESID 472 (G): H 8.980 8.980 8.391 0.589 RESID 473 (M): N 124.100 124.100 115.672 8.428 RESID 473 (M): HA 4.380 4.380 4.038 0.342 RESID 473 (M): C 175.700 175.700 174.773 0.927 RESID 473 (M): CA 55.000 55.000 57.246 -2.246 RESID 473 (M): CB 32.900 32.900 31.052 1.848 RESID 473 (M): H 9.070 9.070 8.721 0.349 RESID 474 (K): N 118.700 118.700 114.823 3.877 RESID 474 (K): HA 4.480 4.480 4.548 -0.068 RESID 474 (K): C 174.300 174.300 173.931 0.369 RESID 474 (K): CA 54.600 54.600 55.059 -0.459 RESID 474 (K): CB 35.100 35.100 35.073 0.027 RESID 474 (K): H 7.770 7.770 7.555 0.215 RESID 475 (R): N 119.600 119.600 118.740 0.860 RESID 475 (R): HA 4.800 4.800 4.882 -0.082 RESID 475 (R): C 175.700 175.700 174.212 1.488 RESID 475 (R): CA 54.000 54.000 54.463 -0.463 RESID 475 (R): CB 31.300 31.300 32.647 -1.347 RESID 475 (R): H 8.350 8.350 8.123 0.227 RESID 476 (L): N 123.500 123.500 120.556 2.944 RESID 476 (L): HA 4.430 4.430 4.518 -0.088 RESID 476 (L): C 177.600 177.600 176.480 1.120 RESID 476 (L): CA 55.500 55.500 54.294 1.206 RESID 476 (L): CB 42.800 42.800 42.927 -0.127 RESID 476 (L): H 9.130 9.130 8.047 1.083 RESID 477 (K): N 123.200 123.200 119.725 3.475 RESID 477 (K): HA 5.160 5.160 4.582 0.578 RESID 477 (K): C 174.100 174.100 175.513 -1.413 RESID 477 (K): CA 54.500 54.500 54.808 -0.308 RESID 477 (K): CB 34.900 34.900 32.340 2.560 RESID 477 (K): H 8.090 8.090 8.462 -0.372 RESID 478 (V): N 127.100 127.100 120.820 6.280 RESID 478 (V): HA 4.900 4.900 4.306 0.594 RESID 478 (V): C 173.700 173.700 175.128 -1.428 RESID 478 (V): CA 61.000 61.000 63.276 -2.276 RESID 478 (V): CB 33.700 33.700 32.484 1.216 RESID 478 (V): H 8.820 8.820 7.904 0.916 RESID 479 (Q): N 123.600 123.600 125.357 -1.757 RESID 479 (Q): HA 4.810 4.810 4.457 0.353 RESID 479 (Q): C 173.600 173.600 173.857 -0.257 RESID 479 (Q): CA 53.200 53.200 54.514 -1.314 RESID 479 (Q): CB 33.500 33.500 32.693 0.807 RESID 479 (Q): H 9.130 9.130 8.352 0.778 RESID 480 (L): N 123.200 123.200 123.675 -0.475 RESID 480 (L): HA 4.440 4.440 4.373 0.067 RESID 480 (L): C 177.100 177.100 177.038 0.062 RESID 480 (L): CA 54.600 54.600 55.602 -1.002 RESID 480 (L): CB 42.400 42.400 41.883 0.518 RESID 480 (L): H 8.840 8.840 8.550 0.290 RESID 481 (K): N 124.500 124.500 124.725 -0.225 RESID 481 (K): HA 4.310 4.310 4.081 0.229 RESID 481 (K): C 175.200 175.200 177.121 -1.921 RESID 481 (K): CA 56.700 56.700 58.686 -1.986 RESID 481 (K): CB 33.100 33.100 31.565 1.535 RESID 481 (K): H 8.400 8.400 8.795 -0.395 RESID 482 (R): N 126.600 126.600 117.655 8.945 RESID 482 (R): HA 4.350 4.350 3.979 0.371 RESID 482 (R): C 175.800 175.800 175.304 0.496 RESID 482 (R): CA 55.600 55.600 57.946 -2.346 RESID 482 (R): CB 31.100 31.100 27.480 3.620 RESID 482 (R): H 8.770 8.770 8.697 0.073 RESID 483 (S): N 118.100 118.100 112.250 5.850 RESID 483 (S): HA 4.400 4.400 4.248 0.152 RESID 483 (S): C 174.200 174.200 173.885 0.315 RESID 483 (S): CA 58.000 58.000 57.444 0.556 RESID 483 (S): CB 63.500 63.500 63.771 -0.271 RESID 483 (S): H 8.610 8.610 7.236 1.374 RESID 484 (K): N 123.000 123.000 121.148 1.852 RESID 484 (K): HA 4.210 4.210 4.346 -0.136 RESID 484 (K): C 175.900 175.900 174.463 1.437 RESID 484 (K): CA 56.300 56.300 57.885 -1.585 RESID 484 (K): CB 32.500 32.500 32.126 0.374 RESID 484 (K): H 8.560 8.560 8.184 0.376 RESID 485 (N): N 119.600 119.600 117.553 2.047 RESID 485 (N): HA 4.600 4.600 4.947 -0.347 RESID 485 (N): C 174.400 174.400 173.661 0.739 RESID 485 (N): CA 52.900 52.900 53.075 -0.175 RESID 485 (N): CB 38.400 38.400 39.529 -1.129 RESID 485 (N): H 8.560 8.560 8.117 0.443 RESID 486 (D): N 121.100 121.100 123.618 -2.518 RESID 486 (D): HA 4.520 4.520 4.821 -0.301 RESID 486 (D): C 175.700 175.700 175.311 0.389 RESID 486 (D): CA 54.000 54.000 53.701 0.299 RESID 486 (D): CB 40.800 40.800 43.745 -2.945 RESID 486 (D): H 8.250 8.250 8.276 -0.026 RESID 487 (S): N 115.400 115.400 117.106 -1.706 RESID 487 (S): HA 4.310 4.310 4.608 -0.298 RESID 487 (S): C 172.800 172.800 174.108 -1.308 RESID 487 (S): CA 57.700 57.700 58.186 -0.486 RESID 487 (S): CB 63.600 63.600 63.963 -0.363 RESID 487 (S): H 8.090 8.090 8.473 -0.383 RESID 488 (K): N 122.300 122.300 121.339 0.961 RESID 488 (K): HA 4.050 4.050 4.693 -0.643 RESID 488 (K): C 174.500 174.500 174.296 0.204 RESID 488 (K): CA 54.000 54.000 54.144 -0.144 RESID 488 (K): CB 32.400 32.400 32.279 0.121 RESID 488 (K): H 8.090 8.090 8.156 -0.066 RESID 489 (P): HA 4.280 4.280 4.394 -0.114 RESID 489 (P): C 175.000 175.000 174.959 0.041 RESID 489 (P): CA 63.200 63.200 63.176 0.024 RESID 489 (P): CB 31.100 31.100 32.014 -0.914 N HA C CA CB H RESID 396 (H): 7.881 -0.200 0.766 -1.461 1.400 0.761 RESID 397 (M): 1.255 -0.393 0.300 0.338 -2.745 -0.013 RESID 398 (Q): 4.714 0.138 -0.017 -2.331 0.933 -0.249 RESID 399 (K): 6.258 -0.304 -0.302 0.471 -2.574 0.665 RESID 400 (E): 4.182 0.371 1.217 -2.122 2.630 -0.507 RESID 401 (G): 3.957 ----- -1.412 -0.833 ----- 1.018 RESID 402 (P): ----- -0.110 -2.517 -2.469 -0.416 ----- RESID 403 (E): 1.509 -0.508 1.418 1.082 -1.458 0.078 RESID 404 (G): 5.482 ----- -0.751 -0.566 ----- 0.067 RESID 405 (A): -4.177 0.215 -1.591 -1.128 3.751 0.011 RESID 406 (N): -2.233 0.147 -1.540 1.080 2.161 -0.221 RESID 407 (L): 2.840 0.497 -1.419 -1.768 2.972 1.876 RESID 408 (F): -1.948 0.424 -1.268 -1.125 4.088 0.431 RESID 409 (I): -3.093 0.418 -0.054 -2.063 1.379 -0.487 RESID 410 (Y): 1.745 0.332 -1.376 -1.478 1.827 0.939 RESID 411 (H): -9.425 0.189 -1.289 -0.271 -1.083 0.486 RESID 412 (L): -9.011 -0.234 -0.167 -1.697 -0.576 0.287 RESID 413 (P): ----- 0.074 0.809 -0.980 0.412 ----- RESID 414 (Q): 8.020 -0.302 -0.921 -0.407 -0.467 0.356 RESID 415 (E): -2.923 -0.332 1.007 2.502 -2.254 0.779 RESID 416 (F): 3.133 -0.429 -0.018 1.014 -3.354 -0.008 RESID 417 (G): 6.825 ----- 1.207 -2.439 ----- 1.854 RESID 418 (D): 3.148 -0.544 1.316 2.172 -1.344 0.212 RESID 419 (Q): -2.302 -0.357 1.579 0.533 -1.455 0.639 RESID 420 (D): -0.242 -0.566 1.667 3.199 -1.228 -0.697 RESID 421 (I): -3.402 0.130 -0.295 -0.212 -0.924 -0.251 RESID 422 (L): 3.757 -0.274 -0.340 0.931 -0.501 0.047 RESID 423 (Q): -1.198 -0.225 1.565 0.458 -0.182 -0.324 RESID 424 (M): 0.320 -0.776 -0.996 2.654 -0.196 -0.014 RESID 425 (F): -4.720 -0.282 -0.556 1.541 -1.573 -0.274 RESID 426 (M): 6.865 0.436 -1.410 -1.088 2.063 0.557 RESID 427 (P): ----- -0.211 0.169 0.791 0.112 ----- RESID 428 (F): -7.512 -0.397 -1.711 -0.972 -3.045 -1.023 RESID 429 (G): -1.090 ----- -2.697 -1.016 ----- 0.074 RESID 430 (N): 0.471 0.409 -1.034 -1.867 -2.075 1.051 RESID 431 (V): 7.973 -0.550 -0.434 0.203 -1.004 -0.133 RESID 432 (I): 8.383 0.305 -0.082 -1.869 0.802 0.125 RESID 433 (S): -1.019 -0.266 -1.155 -0.282 -1.290 -0.774 RESID 434 (A): 1.007 0.395 -1.625 -0.427 -0.072 -0.104 RESID 435 (K): 0.299 -0.191 -3.055 -1.887 1.428 0.498 RESID 436 (V): 4.175 0.260 -0.241 -2.527 2.400 0.741 RESID 437 (F): 9.180 -0.480 -0.486 1.748 -1.085 -0.006 RESID 438 (I): 8.789 0.888 0.865 -4.170 2.434 0.432 RESID 439 (D): 4.193 0.031 0.268 -0.088 1.385 0.201 RESID 440 (K): 9.988 0.132 0.724 0.003 0.962 0.570 RESID 441 (Q): 1.479 -0.187 1.843 1.004 -1.081 0.655 RESID 442 (T): -3.073 -0.089 0.474 -0.254 1.153 0.078 RESID 443 (N): -1.826 -0.013 -1.373 0.860 0.396 0.217 RESID 444 (L): 2.883 0.247 -0.288 -2.156 1.101 0.342 RESID 445 (S): -1.031 0.022 2.481 -0.231 0.148 0.636 RESID 446 (K): -0.201 -0.008 1.527 0.834 -3.551 0.977 RESID 447 (C): -9.913 ----- -1.487 1.847 -3.476 1.693 RESID 448 (F): -5.401 1.841 -1.353 -3.216 4.239 0.083 RESID 449 (G): 1.820 ----- -2.472 1.605 ----- 1.592 RESID 450 (F): 4.753 0.136 -0.160 -1.399 2.113 0.242 RESID 451 (V): 5.916 0.161 -2.840 -0.701 1.050 -0.365 RESID 452 (S): -4.667 0.177 -0.541 -2.216 4.346 -0.096 RESID 453 (Y): -1.715 1.169 -3.290 -3.965 2.692 0.689 RESID 454 (D): -11.429 0.151 0.509 -4.066 -1.373 -0.396 RESID 455 (N): 1.826 0.013 -0.377 -1.605 1.227 -1.190 RESID 456 (P): ----- -0.226 0.551 -0.897 0.131 ----- RESID 457 (V): 4.968 -0.522 3.398 3.127 -0.979 0.077 RESID 458 (S): 1.162 -0.673 -1.708 1.091 -2.731 -0.061 RESID 459 (A): -4.640 0.876 0.306 0.861 -0.117 -1.847 RESID 460 (Q): -1.983 -0.217 1.466 0.754 -0.374 -0.560 RESID 461 (A): 2.678 -0.321 2.103 2.109 -1.444 0.317 RESID 462 (A): 1.830 -1.304 1.372 1.487 -1.508 0.482 RESID 463 (I): 0.445 -0.643 1.376 2.837 0.257 0.219 RESID 464 (Q): 1.109 -0.498 2.801 2.527 -0.729 -0.164 RESID 465 (A): -3.514 0.025 2.468 0.671 0.946 0.050 RESID 466 (M): -5.774 0.155 1.880 -1.713 -3.283 0.370 RESID 467 (N): 0.655 -0.132 -0.668 1.685 -0.463 1.135 RESID 468 (G): 4.345 ----- -0.660 -0.375 ----- 0.363 RESID 469 (F): 2.398 -0.556 0.850 2.748 -1.132 0.364 RESID 470 (Q): 2.714 0.256 -0.609 0.470 -0.708 0.205 RESID 471 (I): 1.384 -0.007 1.381 -0.707 0.785 -0.248 RESID 472 (G): 7.050 ----- -0.686 1.950 ----- 0.589 RESID 473 (M): 8.428 0.342 0.927 -2.246 1.848 0.349 RESID 474 (K): 3.877 -0.068 0.369 -0.459 0.027 0.215 RESID 475 (R): 0.860 -0.082 1.488 -0.463 -1.347 0.227 RESID 476 (L): 2.944 -0.088 1.120 1.206 -0.127 1.083 RESID 477 (K): 3.475 0.578 -1.413 -0.308 2.560 -0.372 RESID 478 (V): 6.280 0.594 -1.428 -2.276 1.216 0.916 RESID 479 (Q): -1.757 0.353 -0.257 -1.314 0.807 0.778 RESID 480 (L): -0.475 0.067 0.062 -1.002 0.518 0.290 RESID 481 (K): -0.225 0.229 -1.921 -1.986 1.535 -0.395 RESID 482 (R): 8.945 0.371 0.496 -2.346 3.620 0.073 RESID 483 (S): 5.850 0.152 0.315 0.556 -0.271 1.374 RESID 484 (K): 1.852 -0.136 1.437 -1.585 0.374 0.376 RESID 485 (N): 2.047 -0.347 0.739 -0.175 -1.129 0.443 RESID 486 (D): -2.518 -0.301 0.389 0.299 -2.945 -0.026 RESID 487 (S): -1.706 -0.298 -1.308 -0.486 -0.363 -0.383 RESID 488 (K): 0.961 -0.643 0.204 -0.144 0.121 -0.066 RESID 489 (P): ----- -0.114 0.041 0.024 -0.914 ----- DATA CS_STAT_INFO N RMS: 4.697 ppm Count: 90 Average Difference: -1.173 +/- 4.574 ppm DATA CS_STAT_INFO HA RMS: 0.455 ppm Count: 101 Average Difference: 0.017 +/- 0.457 ppm DATA CS_STAT_INFO C RMS: 1.364 ppm Count: 95 Average Difference: 0.065 +/- 1.369 ppm DATA CS_STAT_INFO CA RMS: 1.679 ppm Count: 95 Average Difference: 0.299 +/- 1.661 ppm DATA CS_STAT_INFO CB RMS: 1.828 ppm Count: 88 Average Difference: -0.077 +/- 1.837 ppm DATA CS_STAT_INFO HN RMS: 0.662 ppm Count: 90 Average Difference: -0.225 +/- 0.626 ppm