For BMRB entry 17732: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 408 (L): N 122.600 122.600 118.002 4.598 RESID 408 (L): HA 4.260 4.260 4.038 0.222 RESID 408 (L): CA 55.000 55.000 55.484 -0.484 RESID 408 (L): H 8.090 8.090 7.869 0.221 RESID 409 (D): N 122.500 122.500 121.683 0.817 RESID 409 (D): HA 4.640 4.640 4.914 -0.274 RESID 409 (D): CA 55.100 55.100 54.164 0.936 RESID 409 (D): H 8.140 8.140 8.379 -0.239 RESID 410 (D): HA 4.500 4.500 4.671 -0.171 RESID 410 (D): CA 53.200 53.200 53.981 -0.781 RESID 410 (D): H 8.570 8.570 8.912 -0.342 RESID 411 (G): N 108.400 108.400 107.290 1.110 RESID 411 (G): CA 45.300 45.300 45.034 0.266 RESID 411 (G): H 8.520 8.520 8.271 0.249 RESID 412 (Y): N 118.600 118.600 118.040 0.560 RESID 412 (Y): HA 4.350 4.350 4.732 -0.382 RESID 412 (Y): CA 58.000 58.000 55.712 2.288 RESID 412 (Y): H 8.160 8.160 7.539 0.621 RESID 413 (R): N 121.100 121.100 120.426 0.674 RESID 413 (R): HA 4.780 4.780 4.769 0.011 RESID 413 (R): CA 55.100 55.100 55.127 -0.027 RESID 413 (R): H 8.750 8.750 8.446 0.304 RESID 414 (W): N 120.600 120.600 124.468 -3.868 RESID 414 (W): HA 5.580 5.580 5.223 0.357 RESID 414 (W): CA 56.100 56.100 56.292 -0.192 RESID 414 (W): H 8.250 8.250 8.710 -0.460 RESID 415 (R): N 122.900 122.900 123.607 -0.707 RESID 415 (R): HA 5.280 5.280 4.821 0.459 RESID 415 (R): CA 54.600 54.600 54.958 -0.358 RESID 415 (R): H 9.450 9.450 8.405 1.045 RESID 416 (K): N 134.700 134.700 129.062 5.638 RESID 416 (K): HA 4.360 4.360 3.885 0.475 RESID 416 (K): CA 57.000 57.000 56.064 0.936 RESID 416 (K): H 11.120 11.120 8.988 2.132 RESID 417 (Y): N 118.600 118.600 122.438 -3.838 RESID 417 (Y): HA 5.260 5.260 4.677 0.583 RESID 417 (Y): CA 56.000 56.000 56.706 -0.706 RESID 417 (Y): H 8.900 8.900 7.945 0.955 RESID 418 (G): N 105.300 105.300 111.288 -5.988 RESID 418 (G): CA 45.900 45.900 45.085 0.815 RESID 418 (G): H 6.990 6.990 8.636 -1.646 RESID 419 (Q): N 122.600 122.600 120.949 1.651 RESID 419 (Q): HA 5.480 5.480 4.535 0.945 RESID 419 (Q): CA 56.600 56.600 56.155 0.445 RESID 419 (Q): H 9.000 9.000 8.034 0.966 RESID 420 (K): N 123.000 123.000 125.959 -2.959 RESID 420 (K): HA 4.900 4.900 4.657 0.243 RESID 420 (K): CA 52.800 52.800 55.288 -2.488 RESID 420 (K): H 9.140 9.140 8.463 0.677 RESID 421 (V): N 122.800 122.800 121.322 1.478 RESID 421 (V): HA 4.280 4.280 4.451 -0.171 RESID 421 (V): CA 63.100 63.100 59.965 3.135 RESID 421 (V): H 8.550 8.550 8.331 0.219 RESID 422 (V): N 128.600 128.600 123.599 5.001 RESID 422 (V): HA 4.570 4.570 4.647 -0.077 RESID 422 (V): CA 60.200 60.200 59.323 0.877 RESID 422 (V): H 9.500 9.500 8.441 1.059 RESID 423 (K): N 123.800 123.800 125.190 -1.390 RESID 423 (K): HA 3.940 3.940 4.213 -0.273 RESID 423 (K): CA 58.300 58.300 57.092 1.208 RESID 423 (K): H 8.880 8.880 8.598 0.282 RESID 424 (G): N 110.800 110.800 107.774 3.026 RESID 424 (G): CA 45.300 45.300 46.244 -0.944 RESID 424 (G): H 8.600 8.600 8.739 -0.139 RESID 425 (N): N 119.800 119.800 117.646 2.154 RESID 425 (N): HA 5.140 5.140 5.121 0.019 RESID 425 (N): CA 50.100 50.100 51.272 -1.172 RESID 425 (N): H 7.600 7.600 7.611 -0.011 RESID 426 (P): HA 4.300 4.300 4.145 0.155 RESID 426 (P): CA 63.400 63.400 64.494 -1.094 RESID 427 (Y): N 121.100 121.100 117.755 3.345 RESID 427 (Y): HA 4.890 4.890 4.668 0.222 RESID 427 (Y): CA 55.100 55.100 55.077 0.023 RESID 427 (Y): H 8.120 8.120 8.148 -0.028 RESID 428 (P): HA 4.420 4.420 5.121 -0.701 RESID 428 (P): CA 63.300 63.300 62.331 0.969 RESID 429 (R): N 124.900 124.900 122.582 2.318 RESID 429 (R): HA 4.680 4.680 4.975 -0.295 RESID 429 (R): CA 55.000 55.000 54.788 0.212 RESID 429 (R): H 9.280 9.280 8.859 0.421 RESID 430 (S): N 122.200 122.200 114.526 7.674 RESID 430 (S): HA 4.960 4.960 4.777 0.183 RESID 430 (S): CA 59.300 59.300 57.532 1.768 RESID 430 (S): H 9.100 9.100 8.486 0.614 RESID 431 (Y): N 122.100 122.100 122.856 -0.756 RESID 431 (Y): HA 4.660 4.660 4.953 -0.293 RESID 431 (Y): CA 57.400 57.400 56.324 1.076 RESID 431 (Y): H 7.590 7.590 8.241 -0.651 RESID 432 (Y): N 120.300 120.300 124.964 -4.664 RESID 432 (Y): HA 5.720 5.720 5.094 0.626 RESID 432 (Y): CA 57.100 57.100 57.787 -0.687 RESID 432 (Y): H 9.370 9.370 8.490 0.880 RESID 433 (K): N 121.500 121.500 124.582 -3.082 RESID 433 (K): HA 5.830 5.830 5.320 0.510 RESID 433 (K): CA 54.200 54.200 54.494 -0.294 RESID 433 (K): H 9.960 9.960 8.554 1.406 RESID 434 (C): N 128.700 128.700 126.540 2.160 RESID 434 (C): HA 4.200 4.200 5.064 -0.864 RESID 434 (C): CA 60.300 60.300 57.656 2.644 RESID 434 (C): H 8.440 8.440 9.109 -0.669 RESID 435 (T): N 118.000 118.000 121.447 -3.447 RESID 435 (T): HA 4.270 4.270 4.958 -0.688 RESID 435 (T): CA 62.800 62.800 60.933 1.867 RESID 435 (T): H 8.200 8.200 8.017 0.183 RESID 436 (T): N 127.500 127.500 112.772 14.728 RESID 436 (T): HA 4.230 4.230 4.482 -0.252 RESID 436 (T): CA 63.300 63.300 60.712 2.587 RESID 436 (T): H 8.880 8.880 7.850 1.030 RESID 437 (P): HA 4.270 4.270 4.130 0.140 RESID 438 (G): N 112.800 112.800 110.361 2.439 RESID 438 (G): CA 45.400 45.400 44.523 0.877 RESID 438 (G): H 8.870 8.870 8.496 0.373 RESID 439 (C): N 123.900 123.900 119.998 3.902 RESID 439 (C): HA 4.600 4.600 4.830 -0.230 RESID 439 (C): CA 60.700 60.700 58.355 2.345 RESID 439 (C): H 7.870 7.870 8.343 -0.473 RESID 440 (G): N 113.300 113.300 113.362 -0.062 RESID 440 (G): CA 45.400 45.400 45.238 0.162 RESID 440 (G): H 9.070 9.070 8.256 0.814 RESID 441 (V): N 123.400 123.400 124.073 -0.673 RESID 441 (V): HA 4.110 4.110 4.419 -0.309 RESID 441 (V): CA 65.500 65.500 60.662 4.838 RESID 441 (V): H 8.230 8.230 8.398 -0.168 RESID 442 (R): N 126.100 126.100 122.864 3.236 RESID 442 (R): HA 5.650 5.650 5.111 0.539 RESID 442 (R): CA 54.300 54.300 54.771 -0.471 RESID 442 (R): H 8.340 8.340 8.368 -0.028 RESID 443 (K): N 120.700 120.700 121.769 -1.069 RESID 443 (K): HA 5.110 5.110 4.978 0.132 RESID 443 (K): CA 54.000 54.000 55.075 -1.075 RESID 443 (K): H 9.340 9.340 8.903 0.437 RESID 444 (H): N 122.000 122.000 123.569 -1.569 RESID 444 (H): HA 5.700 5.700 5.093 0.607 RESID 444 (H): CA 51.000 51.000 54.369 -3.369 RESID 444 (H): H 8.860 8.860 8.374 0.486 RESID 445 (V): N 121.200 121.200 123.559 -2.359 RESID 445 (V): HA 4.810 4.810 5.098 -0.288 RESID 445 (V): CA 61.600 61.600 60.495 1.105 RESID 445 (V): H 8.560 8.560 8.696 -0.136 RESID 446 (E): N 125.100 125.100 126.332 -1.232 RESID 446 (E): HA 4.910 4.910 4.773 0.137 RESID 446 (E): CA 54.400 54.400 53.764 0.636 RESID 446 (E): H 8.680 8.680 8.549 0.131 RESID 447 (R): N 122.400 122.400 123.649 -1.249 RESID 447 (R): HA 4.690 4.690 4.338 0.352 RESID 447 (R): CA 55.400 55.400 55.302 0.098 RESID 447 (R): H 8.660 8.660 8.707 -0.047 RESID 448 (A): N 125.000 125.000 126.700 -1.700 RESID 448 (A): HA 4.220 4.220 4.012 0.208 RESID 448 (A): CA 52.300 52.300 52.817 -0.517 RESID 448 (A): H 8.100 8.100 8.410 -0.310 RESID 449 (A): N 123.700 123.700 124.848 -1.148 RESID 449 (A): HA 4.220 4.220 4.160 0.060 RESID 449 (A): CA 55.200 55.200 54.134 1.066 RESID 449 (A): H 8.550 8.550 8.821 -0.271 RESID 450 (T): N 102.500 102.500 104.670 -2.170 RESID 450 (T): HA 4.340 4.340 4.484 -0.144 RESID 450 (T): CA 61.300 61.300 61.408 -0.108 RESID 450 (T): H 7.600 7.600 7.533 0.067 RESID 451 (D): N 118.200 118.200 121.727 -3.527 RESID 451 (D): HA 4.910 4.910 4.920 -0.010 RESID 451 (D): CA 52.000 52.000 53.616 -1.616 RESID 451 (D): H 7.060 7.060 7.793 -0.733 RESID 452 (P): HA 4.300 4.300 4.105 0.195 RESID 452 (P): CA 64.000 64.000 64.137 -0.137 RESID 453 (K): N 117.000 117.000 117.053 -0.053 RESID 453 (K): HA 4.160 4.160 4.203 -0.043 RESID 453 (K): CA 56.700 56.700 57.323 -0.623 RESID 453 (K): H 7.880 7.880 8.203 -0.323 RESID 454 (A): N 124.700 124.700 121.967 2.733 RESID 454 (A): HA 4.570 4.570 4.218 0.352 RESID 454 (A): CA 51.200 51.200 52.994 -1.794 RESID 454 (A): H 8.060 8.060 7.263 0.797 RESID 455 (V): N 119.700 119.700 114.984 4.716 RESID 455 (V): HA 4.370 4.370 3.900 0.470 RESID 455 (V): CA 61.400 61.400 62.603 -1.203 RESID 455 (V): H 8.190 8.190 7.810 0.380 RESID 456 (V): N 129.400 129.400 122.450 6.950 RESID 456 (V): HA 4.310 4.310 4.605 -0.295 RESID 456 (V): CA 61.900 61.900 60.320 1.580 RESID 456 (V): H 9.220 9.220 9.028 0.192 RESID 457 (T): N 125.000 125.000 121.452 3.548 RESID 457 (T): HA 5.160 5.160 5.201 -0.041 RESID 457 (T): CA 61.100 61.100 60.888 0.212 RESID 457 (T): H 8.560 8.560 8.385 0.175 RESID 458 (T): N 120.600 120.600 122.972 -2.372 RESID 458 (T): HA 4.550 4.550 4.670 -0.120 RESID 458 (T): CA 60.600 60.600 61.414 -0.814 RESID 458 (T): H 8.560 8.560 8.539 0.021 RESID 459 (Y): N 122.500 122.500 126.152 -3.652 RESID 459 (Y): HA 4.940 4.940 4.778 0.162 RESID 459 (Y): CA 57.800 57.800 57.757 0.043 RESID 459 (Y): H 8.870 8.870 8.962 -0.092 RESID 460 (E): N 123.200 123.200 126.280 -3.080 RESID 460 (E): HA 4.630 4.630 4.668 -0.038 RESID 460 (E): CA 55.600 55.600 55.380 0.220 RESID 460 (E): H 9.150 9.150 8.610 0.540 RESID 461 (G): N 112.700 112.700 113.755 -1.055 RESID 461 (G): CA 43.900 43.900 44.927 -1.027 RESID 461 (G): H 8.330 8.330 8.243 0.087 RESID 462 (K): N 118.300 118.300 120.109 -1.809 RESID 462 (K): HA 4.490 4.490 4.379 0.111 RESID 462 (K): CA 54.000 54.000 55.261 -1.261 RESID 462 (K): H 8.050 8.050 8.152 -0.102 RESID 463 (H): N 123.900 123.900 119.177 4.723 RESID 463 (H): HA 4.600 4.600 4.373 0.227 RESID 463 (H): CA 57.200 57.200 56.027 1.173 RESID 463 (H): H 8.470 8.470 8.097 0.373 RESID 464 (N): N 124.400 124.400 119.439 4.961 RESID 464 (N): HA 4.950 4.950 4.769 0.181 RESID 464 (N): CA 51.500 51.500 52.874 -1.374 RESID 464 (N): H 8.360 8.360 8.287 0.073 RESID 465 (H): N 112.100 112.100 115.962 -3.862 RESID 465 (H): HA 4.870 4.870 4.871 -0.001 RESID 465 (H): CA 52.900 52.900 54.940 -2.040 RESID 465 (H): H 6.830 6.830 6.991 -0.161 RESID 466 (D): N 120.300 120.300 121.268 -0.968 RESID 466 (D): HA 4.620 4.620 4.536 0.084 RESID 466 (D): CA 54.000 54.000 56.135 -2.135 RESID 466 (D): H 8.780 8.780 8.562 0.218 RESID 467 (L): N 124.200 124.200 118.932 5.268 RESID 467 (L): HA 4.040 4.040 4.761 -0.721 RESID 467 (L): CA 54.100 54.100 54.171 -0.071 RESID 467 (L): H 8.530 8.530 7.800 0.730 RESID 468 (P): HA 4.350 4.350 4.610 -0.260 RESID 468 (P): CA 63.300 63.300 62.679 0.621 N HA C CA CB H RESID 409 (D): 0.817 -0.274 ----- 0.936 ----- -0.239 RESID 410 (D): ----- -0.171 ----- -0.781 ----- -0.342 RESID 411 (G): 1.110 ----- ----- 0.266 ----- 0.249 RESID 412 (Y): 0.560 -0.382 ----- 2.288 ----- 0.621 RESID 413 (R): 0.674 0.011 ----- -0.027 ----- 0.304 RESID 414 (W): -3.868 0.357 ----- -0.192 ----- -0.460 RESID 415 (R): -0.707 0.459 ----- -0.358 ----- 1.045 RESID 416 (K): 5.638 0.475 ----- 0.936 ----- 2.132 RESID 417 (Y): -3.838 0.583 ----- -0.706 ----- 0.955 RESID 418 (G): -5.988 ----- ----- 0.815 ----- -1.646 RESID 419 (Q): 1.651 0.945 ----- 0.445 ----- 0.966 RESID 420 (K): -2.959 0.243 ----- -2.488 ----- 0.677 RESID 421 (V): 1.478 -0.171 ----- 3.135 ----- 0.219 RESID 422 (V): 5.001 -0.077 ----- 0.877 ----- 1.059 RESID 423 (K): -1.390 -0.273 ----- 1.208 ----- 0.282 RESID 424 (G): 3.026 ----- ----- -0.944 ----- -0.139 RESID 425 (N): 2.154 0.019 ----- -1.172 ----- -0.011 RESID 426 (P): ----- 0.155 ----- -1.094 ----- ----- RESID 427 (Y): 3.345 0.222 ----- 0.023 ----- -0.028 RESID 428 (P): ----- -0.701 ----- 0.969 ----- ----- RESID 429 (R): 2.318 -0.295 ----- 0.212 ----- 0.421 RESID 430 (S): 7.674 0.183 ----- 1.768 ----- 0.614 RESID 431 (Y): -0.756 -0.293 ----- 1.076 ----- -0.651 RESID 432 (Y): -4.664 0.626 ----- -0.687 ----- 0.880 RESID 433 (K): -3.082 0.510 ----- -0.294 ----- 1.406 RESID 434 (C): 2.160 -0.864 ----- 2.644 ----- -0.669 RESID 435 (T): -3.447 -0.688 ----- 1.867 ----- 0.183 RESID 436 (T): 14.728 -0.252 ----- 2.587 ----- 1.030 RESID 437 (P): ----- 0.140 ----- ----- ----- ----- RESID 438 (G): 2.439 ----- ----- 0.877 ----- 0.373 RESID 439 (C): 3.902 -0.230 ----- 2.345 ----- -0.473 RESID 440 (G): -0.062 ----- ----- 0.162 ----- 0.814 RESID 441 (V): -0.673 -0.309 ----- 4.838 ----- -0.168 RESID 442 (R): 3.236 0.539 ----- -0.471 ----- -0.028 RESID 443 (K): -1.069 0.132 ----- -1.075 ----- 0.437 RESID 444 (H): -1.569 0.607 ----- -3.369 ----- 0.486 RESID 445 (V): -2.359 -0.288 ----- 1.105 ----- -0.136 RESID 446 (E): -1.232 0.137 ----- 0.636 ----- 0.131 RESID 447 (R): -1.249 0.352 ----- 0.098 ----- -0.047 RESID 448 (A): -1.700 0.208 ----- -0.517 ----- -0.310 RESID 449 (A): -1.148 0.060 ----- 1.066 ----- -0.271 RESID 450 (T): -2.170 -0.144 ----- -0.108 ----- 0.067 RESID 451 (D): -3.527 -0.010 ----- -1.616 ----- -0.733 RESID 452 (P): ----- 0.195 ----- -0.137 ----- ----- RESID 453 (K): -0.053 -0.043 ----- -0.623 ----- -0.323 RESID 454 (A): 2.733 0.352 ----- -1.794 ----- 0.797 RESID 455 (V): 4.716 0.470 ----- -1.203 ----- 0.380 RESID 456 (V): 6.950 -0.295 ----- 1.580 ----- 0.192 RESID 457 (T): 3.548 -0.041 ----- 0.212 ----- 0.175 RESID 458 (T): -2.372 -0.120 ----- -0.814 ----- 0.021 RESID 459 (Y): -3.652 0.162 ----- 0.043 ----- -0.092 RESID 460 (E): -3.080 -0.038 ----- 0.220 ----- 0.540 RESID 461 (G): -1.055 ----- ----- -1.027 ----- 0.087 RESID 462 (K): -1.809 0.111 ----- -1.261 ----- -0.102 RESID 463 (H): 4.723 0.227 ----- 1.173 ----- 0.373 RESID 464 (N): 4.961 0.181 ----- -1.374 ----- 0.073 RESID 465 (H): -3.862 -0.001 ----- -2.040 ----- -0.161 RESID 466 (D): -0.968 0.084 ----- -2.135 ----- 0.218 RESID 467 (L): 5.268 -0.721 ----- -0.071 ----- 0.730 RESID 468 (P): ----- -0.260 ----- 0.621 ----- ----- DATA CS_STAT_INFO N RMS: 3.805 ppm Count: 55 Average Difference: -0.638 +/- 3.786 ppm DATA CS_STAT_INFO HA RMS: 0.363 ppm Count: 65 Average Difference: -0.058 +/- 0.362 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.447 ppm Count: 60 Average Difference: -0.136 +/- 1.452 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.633 ppm Count: 56 Average Difference: -0.217 +/- 0.600 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 408 (L): N 122.600 122.600 122.159 0.441 RESID 408 (L): HA 4.260 4.260 4.544 -0.284 RESID 408 (L): CA 55.000 55.000 54.427 0.573 RESID 408 (L): H 8.090 8.090 7.898 0.192 RESID 409 (D): N 122.500 122.500 119.371 3.129 RESID 409 (D): HA 4.640 4.640 4.537 0.103 RESID 409 (D): CA 55.100 55.100 53.678 1.421 RESID 409 (D): H 8.140 8.140 7.636 0.504 RESID 410 (D): HA 4.500 4.500 4.452 0.048 RESID 410 (D): CA 53.200 53.200 55.982 -2.782 RESID 410 (D): H 8.570 8.570 8.782 -0.212 RESID 411 (G): N 108.400 108.400 105.179 3.221 RESID 411 (G): CA 45.300 45.300 44.773 0.527 RESID 411 (G): H 8.520 8.520 8.425 0.095 RESID 412 (Y): N 118.600 118.600 119.221 -0.621 RESID 412 (Y): HA 4.350 4.350 4.623 -0.273 RESID 412 (Y): CA 58.000 58.000 56.799 1.201 RESID 412 (Y): H 8.160 8.160 7.716 0.444 RESID 413 (R): N 121.100 121.100 120.990 0.110 RESID 413 (R): HA 4.780 4.780 4.504 0.276 RESID 413 (R): CA 55.100 55.100 56.194 -1.094 RESID 413 (R): H 8.750 8.750 8.509 0.241 RESID 414 (W): N 120.600 120.600 123.370 -2.770 RESID 414 (W): HA 5.580 5.580 5.212 0.368 RESID 414 (W): CA 56.100 56.100 56.246 -0.146 RESID 414 (W): H 8.250 8.250 8.735 -0.485 RESID 415 (R): N 122.900 122.900 123.683 -0.783 RESID 415 (R): HA 5.280 5.280 4.908 0.372 RESID 415 (R): CA 54.600 54.600 54.610 -0.010 RESID 415 (R): H 9.450 9.450 9.235 0.215 RESID 416 (K): N 134.700 134.700 128.949 5.751 RESID 416 (K): HA 4.360 4.360 3.678 0.682 RESID 416 (K): CA 57.000 57.000 57.135 -0.135 RESID 416 (K): H 11.120 11.120 8.849 2.271 RESID 417 (Y): N 118.600 118.600 120.610 -2.010 RESID 417 (Y): HA 5.260 5.260 4.544 0.716 RESID 417 (Y): CA 56.000 56.000 58.150 -2.150 RESID 417 (Y): H 8.900 8.900 7.645 1.255 RESID 418 (G): N 105.300 105.300 110.630 -5.330 RESID 418 (G): CA 45.900 45.900 44.947 0.953 RESID 418 (G): H 6.990 6.990 8.698 -1.708 RESID 419 (Q): N 122.600 122.600 122.089 0.511 RESID 419 (Q): HA 5.480 5.480 4.197 1.283 RESID 419 (Q): CA 56.600 56.600 55.681 0.919 RESID 419 (Q): H 9.000 9.000 8.453 0.547 RESID 420 (K): N 123.000 123.000 125.038 -2.038 RESID 420 (K): HA 4.900 4.900 4.508 0.392 RESID 420 (K): CA 52.800 52.800 55.133 -2.333 RESID 420 (K): H 9.140 9.140 8.447 0.693 RESID 421 (V): N 122.800 122.800 120.451 2.349 RESID 421 (V): HA 4.280 4.280 4.522 -0.242 RESID 421 (V): CA 63.100 63.100 59.390 3.710 RESID 421 (V): H 8.550 8.550 8.322 0.228 RESID 422 (V): N 128.600 128.600 121.090 7.510 RESID 422 (V): HA 4.570 4.570 4.637 -0.067 RESID 422 (V): CA 60.200 60.200 59.670 0.530 RESID 422 (V): H 9.500 9.500 8.383 1.117 RESID 423 (K): N 123.800 123.800 126.480 -2.680 RESID 423 (K): HA 3.940 3.940 4.246 -0.306 RESID 423 (K): CA 58.300 58.300 56.504 1.796 RESID 423 (K): H 8.880 8.880 8.681 0.199 RESID 424 (G): N 110.800 110.800 106.351 4.449 RESID 424 (G): CA 45.300 45.300 46.096 -0.796 RESID 424 (G): H 8.600 8.600 8.645 -0.045 RESID 425 (N): N 119.800 119.800 116.719 3.081 RESID 425 (N): HA 5.140 5.140 5.080 0.060 RESID 425 (N): CA 50.100 50.100 51.800 -1.700 RESID 425 (N): H 7.600 7.600 7.867 -0.267 RESID 426 (P): HA 4.300 4.300 4.166 0.134 RESID 426 (P): CA 63.400 63.400 64.352 -0.952 RESID 427 (Y): N 121.100 121.100 119.818 1.282 RESID 427 (Y): HA 4.890 4.890 4.625 0.265 RESID 427 (Y): CA 55.100 55.100 55.482 -0.382 RESID 427 (Y): H 8.120 8.120 7.828 0.292 RESID 428 (P): HA 4.420 4.420 4.827 -0.407 RESID 428 (P): CA 63.300 63.300 62.257 1.043 RESID 429 (R): N 124.900 124.900 124.263 0.637 RESID 429 (R): HA 4.680 4.680 4.489 0.191 RESID 429 (R): CA 55.000 55.000 56.169 -1.169 RESID 429 (R): H 9.280 9.280 8.839 0.441 RESID 430 (S): N 122.200 122.200 119.315 2.885 RESID 430 (S): HA 4.960 4.960 4.643 0.317 RESID 430 (S): CA 59.300 59.300 57.484 1.816 RESID 430 (S): H 9.100 9.100 8.269 0.831 RESID 431 (Y): N 122.100 122.100 125.519 -3.419 RESID 431 (Y): HA 4.660 4.660 4.862 -0.202 RESID 431 (Y): CA 57.400 57.400 57.528 -0.128 RESID 431 (Y): H 7.590 7.590 7.845 -0.255 RESID 432 (Y): N 120.300 120.300 124.975 -4.675 RESID 432 (Y): HA 5.720 5.720 4.984 0.736 RESID 432 (Y): CA 57.100 57.100 58.099 -0.999 RESID 432 (Y): H 9.370 9.370 8.556 0.814 RESID 433 (K): N 121.500 121.500 123.979 -2.479 RESID 433 (K): HA 5.830 5.830 5.580 0.250 RESID 433 (K): CA 54.200 54.200 54.332 -0.132 RESID 433 (K): H 9.960 9.960 9.358 0.602 RESID 434 (C): N 128.700 128.700 126.673 2.027 RESID 434 (C): HA 4.200 4.200 5.203 -1.003 RESID 434 (C): CA 60.300 60.300 57.499 2.801 RESID 434 (C): H 8.440 8.440 9.213 -0.773 RESID 435 (T): N 118.000 118.000 121.326 -3.326 RESID 435 (T): HA 4.270 4.270 5.116 -0.846 RESID 435 (T): CA 62.800 62.800 60.576 2.224 RESID 435 (T): H 8.200 8.200 8.099 0.101 RESID 436 (T): N 127.500 127.500 112.904 14.596 RESID 436 (T): HA 4.230 4.230 4.459 -0.229 RESID 436 (T): CA 63.300 63.300 60.706 2.594 RESID 436 (T): H 8.880 8.880 7.693 1.187 RESID 437 (P): HA 4.270 4.270 4.206 0.064 RESID 438 (G): N 112.800 112.800 105.491 7.309 RESID 438 (G): CA 45.400 45.400 44.298 1.102 RESID 438 (G): H 8.870 8.870 8.357 0.513 RESID 439 (C): N 123.900 123.900 119.934 3.966 RESID 439 (C): HA 4.600 4.600 4.801 -0.201 RESID 439 (C): CA 60.700 60.700 58.707 1.993 RESID 439 (C): H 7.870 7.870 7.529 0.341 RESID 440 (G): N 113.300 113.300 112.666 0.634 RESID 440 (G): CA 45.400 45.400 45.192 0.208 RESID 440 (G): H 9.070 9.070 8.261 0.809 RESID 441 (V): N 123.400 123.400 124.394 -0.994 RESID 441 (V): HA 4.110 4.110 4.394 -0.284 RESID 441 (V): CA 65.500 65.500 60.726 4.774 RESID 441 (V): H 8.230 8.230 8.532 -0.302 RESID 442 (R): N 126.100 126.100 123.305 2.795 RESID 442 (R): HA 5.650 5.650 5.477 0.173 RESID 442 (R): CA 54.300 54.300 54.653 -0.353 RESID 442 (R): H 8.340 8.340 8.396 -0.056 RESID 443 (K): N 120.700 120.700 120.923 -0.223 RESID 443 (K): HA 5.110 5.110 4.961 0.149 RESID 443 (K): CA 54.000 54.000 54.742 -0.742 RESID 443 (K): H 9.340 9.340 9.161 0.179 RESID 444 (H): N 122.000 122.000 121.981 0.019 RESID 444 (H): HA 5.700 5.700 4.708 0.992 RESID 444 (H): CA 51.000 51.000 54.374 -3.374 RESID 444 (H): H 8.860 8.860 8.485 0.375 RESID 445 (V): N 121.200 121.200 122.271 -1.071 RESID 445 (V): HA 4.810 4.810 5.123 -0.313 RESID 445 (V): CA 61.600 61.600 60.730 0.870 RESID 445 (V): H 8.560 8.560 8.013 0.547 RESID 446 (E): N 125.100 125.100 126.432 -1.332 RESID 446 (E): HA 4.910 4.910 4.750 0.160 RESID 446 (E): CA 54.400 54.400 54.304 0.096 RESID 446 (E): H 8.680 8.680 8.378 0.302 RESID 447 (R): N 122.400 122.400 122.799 -0.399 RESID 447 (R): HA 4.690 4.690 4.720 -0.030 RESID 447 (R): CA 55.400 55.400 54.689 0.711 RESID 447 (R): H 8.660 8.660 8.597 0.063 RESID 448 (A): N 125.000 125.000 127.357 -2.357 RESID 448 (A): HA 4.220 4.220 4.035 0.185 RESID 448 (A): CA 52.300 52.300 52.437 -0.137 RESID 448 (A): H 8.100 8.100 8.177 -0.077 RESID 449 (A): N 123.700 123.700 124.745 -1.045 RESID 449 (A): HA 4.220 4.220 3.965 0.255 RESID 449 (A): CA 55.200 55.200 53.944 1.256 RESID 449 (A): H 8.550 8.550 8.447 0.103 RESID 450 (T): N 102.500 102.500 105.546 -3.046 RESID 450 (T): HA 4.340 4.340 4.465 -0.125 RESID 450 (T): CA 61.300 61.300 60.963 0.337 RESID 450 (T): H 7.600 7.600 7.467 0.133 RESID 451 (D): N 118.200 118.200 121.544 -3.344 RESID 451 (D): HA 4.910 4.910 4.742 0.168 RESID 451 (D): CA 52.000 52.000 53.535 -1.535 RESID 451 (D): H 7.060 7.060 7.778 -0.718 RESID 452 (P): HA 4.300 4.300 4.353 -0.053 RESID 452 (P): CA 64.000 64.000 64.462 -0.462 RESID 453 (K): N 117.000 117.000 117.831 -0.831 RESID 453 (K): HA 4.160 4.160 4.220 -0.060 RESID 453 (K): CA 56.700 56.700 56.017 0.684 RESID 453 (K): H 7.880 7.880 8.344 -0.464 RESID 454 (A): N 124.700 124.700 123.236 1.464 RESID 454 (A): HA 4.570 4.570 4.601 -0.031 RESID 454 (A): CA 51.200 51.200 51.057 0.143 RESID 454 (A): H 8.060 8.060 7.553 0.507 RESID 455 (V): N 119.700 119.700 123.608 -3.908 RESID 455 (V): HA 4.370 4.370 5.123 -0.753 RESID 455 (V): CA 61.400 61.400 60.072 1.328 RESID 455 (V): H 8.190 8.190 8.421 -0.231 RESID 456 (V): N 129.400 129.400 122.741 6.659 RESID 456 (V): HA 4.310 4.310 4.549 -0.239 RESID 456 (V): CA 61.900 61.900 60.279 1.621 RESID 456 (V): H 9.220 9.220 9.009 0.211 RESID 457 (T): N 125.000 125.000 121.838 3.162 RESID 457 (T): HA 5.160 5.160 5.294 -0.134 RESID 457 (T): CA 61.100 61.100 60.975 0.124 RESID 457 (T): H 8.560 8.560 8.271 0.289 RESID 458 (T): N 120.600 120.600 122.316 -1.716 RESID 458 (T): HA 4.550 4.550 4.571 -0.021 RESID 458 (T): CA 60.600 60.600 61.454 -0.854 RESID 458 (T): H 8.560 8.560 8.294 0.266 RESID 459 (Y): N 122.500 122.500 125.426 -2.926 RESID 459 (Y): HA 4.940 4.940 4.676 0.264 RESID 459 (Y): CA 57.800 57.800 57.670 0.130 RESID 459 (Y): H 8.870 8.870 8.787 0.083 RESID 460 (E): N 123.200 123.200 125.890 -2.690 RESID 460 (E): HA 4.630 4.630 4.695 -0.065 RESID 460 (E): CA 55.600 55.600 55.470 0.130 RESID 460 (E): H 9.150 9.150 8.362 0.788 RESID 461 (G): N 112.700 112.700 112.670 0.030 RESID 461 (G): CA 43.900 43.900 44.857 -0.957 RESID 461 (G): H 8.330 8.330 8.443 -0.113 RESID 462 (K): N 118.300 118.300 120.422 -2.122 RESID 462 (K): HA 4.490 4.490 4.277 0.213 RESID 462 (K): CA 54.000 54.000 55.056 -1.056 RESID 462 (K): H 8.050 8.050 8.214 -0.164 RESID 463 (H): N 123.900 123.900 121.646 2.254 RESID 463 (H): HA 4.600 4.600 4.589 0.011 RESID 463 (H): CA 57.200 57.200 56.014 1.185 RESID 463 (H): H 8.470 8.470 8.318 0.152 RESID 464 (N): N 124.400 124.400 122.795 1.605 RESID 464 (N): HA 4.950 4.950 4.743 0.207 RESID 464 (N): CA 51.500 51.500 53.195 -1.695 RESID 464 (N): H 8.360 8.360 8.496 -0.136 RESID 465 (H): N 112.100 112.100 114.668 -2.568 RESID 465 (H): HA 4.870 4.870 4.817 0.053 RESID 465 (H): CA 52.900 52.900 54.193 -1.293 RESID 465 (H): H 6.830 6.830 7.321 -0.491 RESID 466 (D): N 120.300 120.300 120.893 -0.593 RESID 466 (D): HA 4.620 4.620 4.533 0.087 RESID 466 (D): CA 54.000 54.000 54.043 -0.043 RESID 466 (D): H 8.780 8.780 8.432 0.348 RESID 467 (L): N 124.200 124.200 122.515 1.685 RESID 467 (L): HA 4.040 4.040 4.106 -0.066 RESID 467 (L): CA 54.100 54.100 53.152 0.948 RESID 467 (L): H 8.530 8.530 8.340 0.190 RESID 468 (P): HA 4.350 4.350 4.347 0.003 RESID 468 (P): CA 63.300 63.300 62.568 0.732 N HA C CA CB H RESID 409 (D): 3.129 0.103 ----- 1.421 ----- 0.504 RESID 410 (D): ----- 0.048 ----- -2.782 ----- -0.212 RESID 411 (G): 3.221 ----- ----- 0.527 ----- 0.095 RESID 412 (Y): -0.621 -0.273 ----- 1.201 ----- 0.444 RESID 413 (R): 0.110 0.276 ----- -1.094 ----- 0.241 RESID 414 (W): -2.770 0.368 ----- -0.146 ----- -0.485 RESID 415 (R): -0.783 0.372 ----- -0.010 ----- 0.215 RESID 416 (K): 5.751 0.682 ----- -0.135 ----- 2.271 RESID 417 (Y): -2.010 0.716 ----- -2.150 ----- 1.255 RESID 418 (G): -5.330 ----- ----- 0.953 ----- -1.708 RESID 419 (Q): 0.511 1.283 ----- 0.919 ----- 0.547 RESID 420 (K): -2.038 0.392 ----- -2.333 ----- 0.693 RESID 421 (V): 2.349 -0.242 ----- 3.710 ----- 0.228 RESID 422 (V): 7.510 -0.067 ----- 0.530 ----- 1.117 RESID 423 (K): -2.680 -0.306 ----- 1.796 ----- 0.199 RESID 424 (G): 4.449 ----- ----- -0.796 ----- -0.045 RESID 425 (N): 3.081 0.060 ----- -1.700 ----- -0.267 RESID 426 (P): ----- 0.134 ----- -0.952 ----- ----- RESID 427 (Y): 1.282 0.265 ----- -0.382 ----- 0.292 RESID 428 (P): ----- -0.407 ----- 1.043 ----- ----- RESID 429 (R): 0.637 0.191 ----- -1.169 ----- 0.441 RESID 430 (S): 2.885 0.317 ----- 1.816 ----- 0.831 RESID 431 (Y): -3.419 -0.202 ----- -0.128 ----- -0.255 RESID 432 (Y): -4.675 0.736 ----- -0.999 ----- 0.814 RESID 433 (K): -2.479 0.250 ----- -0.132 ----- 0.602 RESID 434 (C): 2.027 -1.003 ----- 2.801 ----- -0.773 RESID 435 (T): -3.326 -0.846 ----- 2.224 ----- 0.101 RESID 436 (T): 14.596 -0.229 ----- 2.594 ----- 1.187 RESID 437 (P): ----- 0.064 ----- ----- ----- ----- RESID 438 (G): 7.309 ----- ----- 1.102 ----- 0.513 RESID 439 (C): 3.966 -0.201 ----- 1.993 ----- 0.341 RESID 440 (G): 0.634 ----- ----- 0.208 ----- 0.809 RESID 441 (V): -0.994 -0.284 ----- 4.774 ----- -0.302 RESID 442 (R): 2.795 0.173 ----- -0.353 ----- -0.056 RESID 443 (K): -0.223 0.149 ----- -0.742 ----- 0.179 RESID 444 (H): 0.019 0.992 ----- -3.374 ----- 0.375 RESID 445 (V): -1.071 -0.313 ----- 0.870 ----- 0.547 RESID 446 (E): -1.332 0.160 ----- 0.096 ----- 0.302 RESID 447 (R): -0.399 -0.030 ----- 0.711 ----- 0.063 RESID 448 (A): -2.357 0.185 ----- -0.137 ----- -0.077 RESID 449 (A): -1.045 0.255 ----- 1.256 ----- 0.103 RESID 450 (T): -3.046 -0.125 ----- 0.337 ----- 0.133 RESID 451 (D): -3.344 0.168 ----- -1.535 ----- -0.718 RESID 452 (P): ----- -0.053 ----- -0.462 ----- ----- RESID 453 (K): -0.831 -0.060 ----- 0.684 ----- -0.464 RESID 454 (A): 1.464 -0.031 ----- 0.143 ----- 0.507 RESID 455 (V): -3.908 -0.753 ----- 1.328 ----- -0.231 RESID 456 (V): 6.659 -0.239 ----- 1.621 ----- 0.211 RESID 457 (T): 3.162 -0.134 ----- 0.124 ----- 0.289 RESID 458 (T): -1.716 -0.021 ----- -0.854 ----- 0.266 RESID 459 (Y): -2.926 0.264 ----- 0.130 ----- 0.083 RESID 460 (E): -2.690 -0.065 ----- 0.130 ----- 0.788 RESID 461 (G): 0.030 ----- ----- -0.957 ----- -0.113 RESID 462 (K): -2.122 0.213 ----- -1.056 ----- -0.164 RESID 463 (H): 2.254 0.011 ----- 1.185 ----- 0.152 RESID 464 (N): 1.605 0.207 ----- -1.695 ----- -0.136 RESID 465 (H): -2.568 0.053 ----- -1.293 ----- -0.491 RESID 466 (D): -0.593 0.087 ----- -0.043 ----- 0.348 RESID 467 (L): 1.685 -0.066 ----- 0.948 ----- 0.190 RESID 468 (P): ----- 0.003 ----- 0.732 ----- ----- DATA CS_STAT_INFO N RMS: 3.561 ppm Count: 55 Average Difference: -0.405 +/- 3.570 ppm DATA CS_STAT_INFO HA RMS: 0.388 ppm Count: 65 Average Difference: -0.042 +/- 0.389 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.493 ppm Count: 60 Average Difference: -0.218 +/- 1.489 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.611 ppm Count: 56 Average Difference: -0.214 +/- 0.577 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 408 (L): N 122.600 122.600 120.831 1.769 RESID 408 (L): HA 4.260 4.260 4.023 0.237 RESID 408 (L): CA 55.000 55.000 55.622 -0.622 RESID 408 (L): H 8.090 8.090 8.282 -0.192 RESID 409 (D): N 122.500 122.500 117.069 5.431 RESID 409 (D): HA 4.640 4.640 4.415 0.225 RESID 409 (D): CA 55.100 55.100 55.323 -0.223 RESID 409 (D): H 8.140 8.140 8.391 -0.251 RESID 410 (D): HA 4.500 4.500 4.556 -0.056 RESID 410 (D): CA 53.200 53.200 55.001 -1.801 RESID 410 (D): H 8.570 8.570 8.732 -0.162 RESID 411 (G): N 108.400 108.400 106.917 1.483 RESID 411 (G): CA 45.300 45.300 44.952 0.348 RESID 411 (G): H 8.520 8.520 7.912 0.608 RESID 412 (Y): N 118.600 118.600 116.197 2.403 RESID 412 (Y): HA 4.350 4.350 4.465 -0.115 RESID 412 (Y): CA 58.000 58.000 57.159 0.841 RESID 412 (Y): H 8.160 8.160 7.879 0.281 RESID 413 (R): N 121.100 121.100 121.811 -0.711 RESID 413 (R): HA 4.780 4.780 4.797 -0.017 RESID 413 (R): CA 55.100 55.100 55.443 -0.343 RESID 413 (R): H 8.750 8.750 8.723 0.027 RESID 414 (W): N 120.600 120.600 123.731 -3.131 RESID 414 (W): HA 5.580 5.580 5.045 0.535 RESID 414 (W): CA 56.100 56.100 56.507 -0.407 RESID 414 (W): H 8.250 8.250 8.832 -0.582 RESID 415 (R): N 122.900 122.900 124.316 -1.416 RESID 415 (R): HA 5.280 5.280 4.898 0.382 RESID 415 (R): CA 54.600 54.600 55.011 -0.412 RESID 415 (R): H 9.450 9.450 8.583 0.867 RESID 416 (K): N 134.700 134.700 127.041 7.659 RESID 416 (K): HA 4.360 4.360 3.841 0.519 RESID 416 (K): CA 57.000 57.000 57.166 -0.166 RESID 416 (K): H 11.120 11.120 8.796 2.324 RESID 417 (Y): N 118.600 118.600 115.339 3.261 RESID 417 (Y): HA 5.260 5.260 4.414 0.846 RESID 417 (Y): CA 56.000 56.000 57.418 -1.418 RESID 417 (Y): H 8.900 8.900 7.684 1.216 RESID 418 (G): N 105.300 105.300 109.792 -4.492 RESID 418 (G): CA 45.900 45.900 44.720 1.180 RESID 418 (G): H 6.990 6.990 8.462 -1.472 RESID 419 (Q): N 122.600 122.600 120.129 2.471 RESID 419 (Q): HA 5.480 5.480 4.230 1.250 RESID 419 (Q): CA 56.600 56.600 56.204 0.396 RESID 419 (Q): H 9.000 9.000 8.073 0.927 RESID 420 (K): N 123.000 123.000 128.072 -5.072 RESID 420 (K): HA 4.900 4.900 4.642 0.258 RESID 420 (K): CA 52.800 52.800 55.621 -2.821 RESID 420 (K): H 9.140 9.140 8.277 0.863 RESID 421 (V): N 122.800 122.800 122.879 -0.079 RESID 421 (V): HA 4.280 4.280 4.580 -0.300 RESID 421 (V): CA 63.100 63.100 59.923 3.177 RESID 421 (V): H 8.550 8.550 8.306 0.244 RESID 422 (V): N 128.600 128.600 123.581 5.019 RESID 422 (V): HA 4.570 4.570 4.609 -0.039 RESID 422 (V): CA 60.200 60.200 59.946 0.254 RESID 422 (V): H 9.500 9.500 8.465 1.035 RESID 423 (K): N 123.800 123.800 126.592 -2.792 RESID 423 (K): HA 3.940 3.940 4.260 -0.320 RESID 423 (K): CA 58.300 58.300 56.640 1.660 RESID 423 (K): H 8.880 8.880 8.521 0.359 RESID 424 (G): N 110.800 110.800 106.750 4.050 RESID 424 (G): CA 45.300 45.300 46.081 -0.781 RESID 424 (G): H 8.600 8.600 8.730 -0.130 RESID 425 (N): N 119.800 119.800 116.709 3.091 RESID 425 (N): HA 5.140 5.140 4.986 0.154 RESID 425 (N): CA 50.100 50.100 50.950 -0.850 RESID 425 (N): H 7.600 7.600 7.821 -0.221 RESID 426 (P): HA 4.300 4.300 4.335 -0.035 RESID 426 (P): CA 63.400 63.400 64.347 -0.947 RESID 427 (Y): N 121.100 121.100 119.484 1.616 RESID 427 (Y): HA 4.890 4.890 4.664 0.226 RESID 427 (Y): CA 55.100 55.100 55.114 -0.014 RESID 427 (Y): H 8.120 8.120 8.017 0.103 RESID 428 (P): HA 4.420 4.420 5.062 -0.642 RESID 428 (P): CA 63.300 63.300 62.125 1.175 RESID 429 (R): N 124.900 124.900 123.425 1.475 RESID 429 (R): HA 4.680 4.680 4.635 0.045 RESID 429 (R): CA 55.000 55.000 56.363 -1.363 RESID 429 (R): H 9.280 9.280 8.895 0.385 RESID 430 (S): N 122.200 122.200 116.596 5.604 RESID 430 (S): HA 4.960 4.960 4.803 0.157 RESID 430 (S): CA 59.300 59.300 57.650 1.650 RESID 430 (S): H 9.100 9.100 8.226 0.874 RESID 431 (Y): N 122.100 122.100 123.840 -1.740 RESID 431 (Y): HA 4.660 4.660 5.250 -0.590 RESID 431 (Y): CA 57.400 57.400 56.121 1.279 RESID 431 (Y): H 7.590 7.590 8.170 -0.580 RESID 432 (Y): N 120.300 120.300 124.657 -4.357 RESID 432 (Y): HA 5.720 5.720 4.799 0.921 RESID 432 (Y): CA 57.100 57.100 57.905 -0.805 RESID 432 (Y): H 9.370 9.370 9.091 0.279 RESID 433 (K): N 121.500 121.500 124.604 -3.104 RESID 433 (K): HA 5.830 5.830 5.339 0.491 RESID 433 (K): CA 54.200 54.200 54.550 -0.350 RESID 433 (K): H 9.960 9.960 8.471 1.489 RESID 434 (C): N 128.700 128.700 126.758 1.942 RESID 434 (C): HA 4.200 4.200 5.032 -0.832 RESID 434 (C): CA 60.300 60.300 57.786 2.514 RESID 434 (C): H 8.440 8.440 9.082 -0.642 RESID 435 (T): N 118.000 118.000 121.463 -3.463 RESID 435 (T): HA 4.270 4.270 4.944 -0.674 RESID 435 (T): CA 62.800 62.800 60.964 1.836 RESID 435 (T): H 8.200 8.200 7.982 0.218 RESID 436 (T): N 127.500 127.500 113.841 13.659 RESID 436 (T): HA 4.230 4.230 4.578 -0.348 RESID 436 (T): CA 63.300 63.300 60.190 3.110 RESID 436 (T): H 8.880 8.880 7.753 1.127 RESID 437 (P): HA 4.270 4.270 4.207 0.063 RESID 438 (G): N 112.800 112.800 105.808 6.992 RESID 438 (G): CA 45.400 45.400 44.226 1.174 RESID 438 (G): H 8.870 8.870 8.357 0.513 RESID 439 (C): N 123.900 123.900 119.347 4.553 RESID 439 (C): HA 4.600 4.600 4.786 -0.186 RESID 439 (C): CA 60.700 60.700 58.802 1.898 RESID 439 (C): H 7.870 7.870 7.486 0.384 RESID 440 (G): N 113.300 113.300 113.982 -0.682 RESID 440 (G): CA 45.400 45.400 45.449 -0.049 RESID 440 (G): H 9.070 9.070 8.324 0.746 RESID 441 (V): N 123.400 123.400 124.221 -0.821 RESID 441 (V): HA 4.110 4.110 4.250 -0.140 RESID 441 (V): CA 65.500 65.500 60.612 4.888 RESID 441 (V): H 8.230 8.230 8.563 -0.333 RESID 442 (R): N 126.100 126.100 123.202 2.898 RESID 442 (R): HA 5.650 5.650 5.147 0.503 RESID 442 (R): CA 54.300 54.300 54.632 -0.332 RESID 442 (R): H 8.340 8.340 8.605 -0.265 RESID 443 (K): N 120.700 120.700 122.303 -1.603 RESID 443 (K): HA 5.110 5.110 5.091 0.019 RESID 443 (K): CA 54.000 54.000 55.162 -1.162 RESID 443 (K): H 9.340 9.340 9.020 0.320 RESID 444 (H): N 122.000 122.000 124.392 -2.392 RESID 444 (H): HA 5.700 5.700 5.036 0.664 RESID 444 (H): CA 51.000 51.000 54.262 -3.262 RESID 444 (H): H 8.860 8.860 8.813 0.047 RESID 445 (V): N 121.200 121.200 124.704 -3.504 RESID 445 (V): HA 4.810 4.810 5.175 -0.365 RESID 445 (V): CA 61.600 61.600 60.160 1.440 RESID 445 (V): H 8.560 8.560 8.718 -0.158 RESID 446 (E): N 125.100 125.100 125.572 -0.472 RESID 446 (E): HA 4.910 4.910 4.782 0.128 RESID 446 (E): CA 54.400 54.400 54.372 0.028 RESID 446 (E): H 8.680 8.680 8.355 0.325 RESID 447 (R): N 122.400 122.400 120.288 2.112 RESID 447 (R): HA 4.690 4.690 4.503 0.187 RESID 447 (R): CA 55.400 55.400 54.989 0.411 RESID 447 (R): H 8.660 8.660 8.641 0.019 RESID 448 (A): N 125.000 125.000 125.113 -0.113 RESID 448 (A): HA 4.220 4.220 4.388 -0.168 RESID 448 (A): CA 52.300 52.300 51.160 1.140 RESID 448 (A): H 8.100 8.100 7.996 0.104 RESID 449 (A): N 123.700 123.700 127.001 -3.301 RESID 449 (A): HA 4.220 4.220 3.956 0.264 RESID 449 (A): CA 55.200 55.200 54.768 0.432 RESID 449 (A): H 8.550 8.550 8.697 -0.147 RESID 450 (T): N 102.500 102.500 108.287 -5.787 RESID 450 (T): HA 4.340 4.340 4.221 0.119 RESID 450 (T): CA 61.300 61.300 62.739 -1.439 RESID 450 (T): H 7.600 7.600 7.942 -0.342 RESID 451 (D): N 118.200 118.200 121.766 -3.566 RESID 451 (D): HA 4.910 4.910 4.961 -0.051 RESID 451 (D): CA 52.000 52.000 51.120 0.880 RESID 451 (D): H 7.060 7.060 7.946 -0.886 RESID 452 (P): HA 4.300 4.300 4.107 0.193 RESID 452 (P): CA 64.000 64.000 64.467 -0.467 RESID 453 (K): N 117.000 117.000 117.223 -0.223 RESID 453 (K): HA 4.160 4.160 4.378 -0.218 RESID 453 (K): CA 56.700 56.700 55.962 0.738 RESID 453 (K): H 7.880 7.880 7.916 -0.036 RESID 454 (A): N 124.700 124.700 123.095 1.605 RESID 454 (A): HA 4.570 4.570 4.160 0.410 RESID 454 (A): CA 51.200 51.200 53.305 -2.105 RESID 454 (A): H 8.060 8.060 7.311 0.749 RESID 455 (V): N 119.700 119.700 116.969 2.731 RESID 455 (V): HA 4.370 4.370 3.934 0.436 RESID 455 (V): CA 61.400 61.400 62.298 -0.898 RESID 455 (V): H 8.190 8.190 7.887 0.303 RESID 456 (V): N 129.400 129.400 122.019 7.381 RESID 456 (V): HA 4.310 4.310 4.541 -0.231 RESID 456 (V): CA 61.900 61.900 60.488 1.412 RESID 456 (V): H 9.220 9.220 8.911 0.309 RESID 457 (T): N 125.000 125.000 121.323 3.677 RESID 457 (T): HA 5.160 5.160 5.117 0.043 RESID 457 (T): CA 61.100 61.100 60.683 0.417 RESID 457 (T): H 8.560 8.560 8.382 0.178 RESID 458 (T): N 120.600 120.600 123.084 -2.484 RESID 458 (T): HA 4.550 4.550 4.627 -0.077 RESID 458 (T): CA 60.600 60.600 61.250 -0.650 RESID 458 (T): H 8.560 8.560 8.517 0.043 RESID 459 (Y): N 122.500 122.500 125.960 -3.460 RESID 459 (Y): HA 4.940 4.940 4.841 0.099 RESID 459 (Y): CA 57.800 57.800 57.598 0.202 RESID 459 (Y): H 8.870 8.870 8.907 -0.037 RESID 460 (E): N 123.200 123.200 125.984 -2.784 RESID 460 (E): HA 4.630 4.630 4.533 0.097 RESID 460 (E): CA 55.600 55.600 55.080 0.520 RESID 460 (E): H 9.150 9.150 9.087 0.063 RESID 461 (G): N 112.700 112.700 112.832 -0.132 RESID 461 (G): CA 43.900 43.900 44.366 -0.466 RESID 461 (G): H 8.330 8.330 7.856 0.474 RESID 462 (K): N 118.300 118.300 121.934 -3.634 RESID 462 (K): HA 4.490 4.490 4.362 0.128 RESID 462 (K): CA 54.000 54.000 55.400 -1.400 RESID 462 (K): H 8.050 8.050 8.194 -0.144 RESID 463 (H): N 123.900 123.900 117.699 6.201 RESID 463 (H): HA 4.600 4.600 4.530 0.070 RESID 463 (H): CA 57.200 57.200 56.350 0.850 RESID 463 (H): H 8.470 8.470 8.354 0.116 RESID 464 (N): N 124.400 124.400 119.648 4.752 RESID 464 (N): HA 4.950 4.950 4.840 0.110 RESID 464 (N): CA 51.500 51.500 53.416 -1.916 RESID 464 (N): H 8.360 8.360 8.734 -0.374 RESID 465 (H): N 112.100 112.100 115.904 -3.804 RESID 465 (H): HA 4.870 4.870 4.829 0.041 RESID 465 (H): CA 52.900 52.900 54.254 -1.354 RESID 465 (H): H 6.830 6.830 7.464 -0.634 RESID 466 (D): N 120.300 120.300 121.132 -0.832 RESID 466 (D): HA 4.620 4.620 4.528 0.092 RESID 466 (D): CA 54.000 54.000 54.461 -0.461 RESID 466 (D): H 8.780 8.780 8.639 0.141 RESID 467 (L): N 124.200 124.200 121.301 2.899 RESID 467 (L): HA 4.040 4.040 4.289 -0.249 RESID 467 (L): CA 54.100 54.100 52.459 1.641 RESID 467 (L): H 8.530 8.530 8.386 0.144 RESID 468 (P): HA 4.350 4.350 4.397 -0.047 RESID 468 (P): CA 63.300 63.300 63.125 0.175 N HA C CA CB H RESID 409 (D): 5.431 0.225 ----- -0.223 ----- -0.251 RESID 410 (D): ----- -0.056 ----- -1.801 ----- -0.162 RESID 411 (G): 1.483 ----- ----- 0.348 ----- 0.608 RESID 412 (Y): 2.403 -0.115 ----- 0.841 ----- 0.281 RESID 413 (R): -0.711 -0.017 ----- -0.343 ----- 0.027 RESID 414 (W): -3.131 0.535 ----- -0.407 ----- -0.582 RESID 415 (R): -1.416 0.382 ----- -0.412 ----- 0.867 RESID 416 (K): 7.659 0.519 ----- -0.166 ----- 2.324 RESID 417 (Y): 3.261 0.846 ----- -1.418 ----- 1.216 RESID 418 (G): -4.492 ----- ----- 1.180 ----- -1.472 RESID 419 (Q): 2.471 1.250 ----- 0.396 ----- 0.927 RESID 420 (K): -5.072 0.258 ----- -2.821 ----- 0.863 RESID 421 (V): -0.079 -0.300 ----- 3.177 ----- 0.244 RESID 422 (V): 5.019 -0.039 ----- 0.254 ----- 1.035 RESID 423 (K): -2.792 -0.320 ----- 1.660 ----- 0.359 RESID 424 (G): 4.050 ----- ----- -0.781 ----- -0.130 RESID 425 (N): 3.091 0.154 ----- -0.850 ----- -0.221 RESID 426 (P): ----- -0.035 ----- -0.947 ----- ----- RESID 427 (Y): 1.616 0.226 ----- -0.014 ----- 0.103 RESID 428 (P): ----- -0.642 ----- 1.175 ----- ----- RESID 429 (R): 1.475 0.045 ----- -1.363 ----- 0.385 RESID 430 (S): 5.604 0.157 ----- 1.650 ----- 0.874 RESID 431 (Y): -1.740 -0.590 ----- 1.279 ----- -0.580 RESID 432 (Y): -4.357 0.921 ----- -0.805 ----- 0.279 RESID 433 (K): -3.104 0.491 ----- -0.350 ----- 1.489 RESID 434 (C): 1.942 -0.832 ----- 2.514 ----- -0.642 RESID 435 (T): -3.463 -0.674 ----- 1.836 ----- 0.218 RESID 436 (T): 13.659 -0.348 ----- 3.110 ----- 1.127 RESID 437 (P): ----- 0.063 ----- ----- ----- ----- RESID 438 (G): 6.992 ----- ----- 1.174 ----- 0.513 RESID 439 (C): 4.553 -0.186 ----- 1.898 ----- 0.384 RESID 440 (G): -0.682 ----- ----- -0.049 ----- 0.746 RESID 441 (V): -0.821 -0.140 ----- 4.888 ----- -0.333 RESID 442 (R): 2.898 0.503 ----- -0.332 ----- -0.265 RESID 443 (K): -1.603 0.019 ----- -1.162 ----- 0.320 RESID 444 (H): -2.392 0.664 ----- -3.262 ----- 0.047 RESID 445 (V): -3.504 -0.365 ----- 1.440 ----- -0.158 RESID 446 (E): -0.472 0.128 ----- 0.028 ----- 0.325 RESID 447 (R): 2.112 0.187 ----- 0.411 ----- 0.019 RESID 448 (A): -0.113 -0.168 ----- 1.140 ----- 0.104 RESID 449 (A): -3.301 0.264 ----- 0.432 ----- -0.147 RESID 450 (T): -5.787 0.119 ----- -1.439 ----- -0.342 RESID 451 (D): -3.566 -0.051 ----- 0.880 ----- -0.886 RESID 452 (P): ----- 0.193 ----- -0.467 ----- ----- RESID 453 (K): -0.223 -0.218 ----- 0.738 ----- -0.036 RESID 454 (A): 1.605 0.410 ----- -2.105 ----- 0.749 RESID 455 (V): 2.731 0.436 ----- -0.898 ----- 0.303 RESID 456 (V): 7.381 -0.231 ----- 1.412 ----- 0.309 RESID 457 (T): 3.677 0.043 ----- 0.417 ----- 0.178 RESID 458 (T): -2.484 -0.077 ----- -0.650 ----- 0.043 RESID 459 (Y): -3.460 0.099 ----- 0.202 ----- -0.037 RESID 460 (E): -2.784 0.097 ----- 0.520 ----- 0.063 RESID 461 (G): -0.132 ----- ----- -0.466 ----- 0.474 RESID 462 (K): -3.634 0.128 ----- -1.400 ----- -0.144 RESID 463 (H): 6.201 0.070 ----- 0.850 ----- 0.116 RESID 464 (N): 4.752 0.110 ----- -1.916 ----- -0.374 RESID 465 (H): -3.804 0.041 ----- -1.354 ----- -0.634 RESID 466 (D): -0.832 0.092 ----- -0.461 ----- 0.141 RESID 467 (L): 2.899 -0.249 ----- 1.641 ----- 0.144 RESID 468 (P): ----- -0.047 ----- 0.175 ----- ----- DATA CS_STAT_INFO N RMS: 3.970 ppm Count: 55 Average Difference: -0.669 +/- 3.949 ppm DATA CS_STAT_INFO HA RMS: 0.384 ppm Count: 65 Average Difference: -0.078 +/- 0.379 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.456 ppm Count: 60 Average Difference: -0.140 +/- 1.461 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.639 ppm Count: 56 Average Difference: -0.190 +/- 0.616 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 408 (L): N 122.600 122.600 122.477 0.123 RESID 408 (L): HA 4.260 4.260 4.584 -0.324 RESID 408 (L): CA 55.000 55.000 54.513 0.487 RESID 408 (L): H 8.090 8.090 8.288 -0.198 RESID 409 (D): N 122.500 122.500 123.206 -0.706 RESID 409 (D): HA 4.640 4.640 4.557 0.083 RESID 409 (D): CA 55.100 55.100 55.491 -0.391 RESID 409 (D): H 8.140 8.140 8.529 -0.389 RESID 410 (D): HA 4.500 4.500 4.797 -0.297 RESID 410 (D): CA 53.200 53.200 53.707 -0.507 RESID 410 (D): H 8.570 8.570 8.753 -0.183 RESID 411 (G): N 108.400 108.400 107.282 1.118 RESID 411 (G): CA 45.300 45.300 44.886 0.414 RESID 411 (G): H 8.520 8.520 7.899 0.621 RESID 412 (Y): N 118.600 118.600 116.474 2.126 RESID 412 (Y): HA 4.350 4.350 4.381 -0.031 RESID 412 (Y): CA 58.000 58.000 57.203 0.797 RESID 412 (Y): H 8.160 8.160 7.927 0.233 RESID 413 (R): N 121.100 121.100 123.972 -2.872 RESID 413 (R): HA 4.780 4.780 4.502 0.278 RESID 413 (R): CA 55.100 55.100 56.263 -1.163 RESID 413 (R): H 8.750 8.750 8.572 0.178 RESID 414 (W): N 120.600 120.600 124.939 -4.339 RESID 414 (W): HA 5.580 5.580 5.196 0.384 RESID 414 (W): CA 56.100 56.100 56.259 -0.159 RESID 414 (W): H 8.250 8.250 8.694 -0.444 RESID 415 (R): N 122.900 122.900 124.464 -1.564 RESID 415 (R): HA 5.280 5.280 4.750 0.530 RESID 415 (R): CA 54.600 54.600 54.740 -0.141 RESID 415 (R): H 9.450 9.450 8.678 0.772 RESID 416 (K): N 134.700 134.700 128.866 5.834 RESID 416 (K): HA 4.360 4.360 3.706 0.654 RESID 416 (K): CA 57.000 57.000 56.839 0.161 RESID 416 (K): H 11.120 11.120 8.726 2.394 RESID 417 (Y): N 118.600 118.600 120.998 -2.398 RESID 417 (Y): HA 5.260 5.260 4.489 0.771 RESID 417 (Y): CA 56.000 56.000 58.144 -2.144 RESID 417 (Y): H 8.900 8.900 7.635 1.265 RESID 418 (G): N 105.300 105.300 112.862 -7.562 RESID 418 (G): CA 45.900 45.900 44.998 0.902 RESID 418 (G): H 6.990 6.990 8.590 -1.600 RESID 419 (Q): N 122.600 122.600 121.311 1.289 RESID 419 (Q): HA 5.480 5.480 4.033 1.447 RESID 419 (Q): CA 56.600 56.600 56.657 -0.057 RESID 419 (Q): H 9.000 9.000 8.429 0.571 RESID 420 (K): N 123.000 123.000 124.024 -1.024 RESID 420 (K): HA 4.900 4.900 4.656 0.244 RESID 420 (K): CA 52.800 52.800 54.874 -2.074 RESID 420 (K): H 9.140 9.140 8.207 0.933 RESID 421 (V): N 122.800 122.800 122.319 0.481 RESID 421 (V): HA 4.280 4.280 5.106 -0.826 RESID 421 (V): CA 63.100 63.100 59.432 3.668 RESID 421 (V): H 8.550 8.550 8.367 0.183 RESID 422 (V): N 128.600 128.600 121.278 7.322 RESID 422 (V): HA 4.570 4.570 4.574 -0.004 RESID 422 (V): CA 60.200 60.200 59.757 0.443 RESID 422 (V): H 9.500 9.500 8.439 1.061 RESID 423 (K): N 123.800 123.800 124.666 -0.866 RESID 423 (K): HA 3.940 3.940 4.165 -0.225 RESID 423 (K): CA 58.300 58.300 57.240 1.060 RESID 423 (K): H 8.880 8.880 8.516 0.364 RESID 424 (G): N 110.800 110.800 107.225 3.575 RESID 424 (G): CA 45.300 45.300 46.173 -0.873 RESID 424 (G): H 8.600 8.600 8.699 -0.099 RESID 425 (N): N 119.800 119.800 116.965 2.835 RESID 425 (N): HA 5.140 5.140 4.664 0.476 RESID 425 (N): CA 50.100 50.100 51.117 -1.017 RESID 425 (N): H 7.600 7.600 7.607 -0.007 RESID 426 (P): HA 4.300 4.300 4.490 -0.190 RESID 426 (P): CA 63.400 63.400 64.002 -0.602 RESID 427 (Y): N 121.100 121.100 119.963 1.137 RESID 427 (Y): HA 4.890 4.890 4.828 0.062 RESID 427 (Y): CA 55.100 55.100 53.548 1.552 RESID 427 (Y): H 8.120 8.120 8.761 -0.641 RESID 428 (P): HA 4.420 4.420 5.126 -0.706 RESID 428 (P): CA 63.300 63.300 61.981 1.319 RESID 429 (R): N 124.900 124.900 123.416 1.484 RESID 429 (R): HA 4.680 4.680 4.572 0.108 RESID 429 (R): CA 55.000 55.000 55.436 -0.436 RESID 429 (R): H 9.280 9.280 9.089 0.191 RESID 430 (S): N 122.200 122.200 115.469 6.731 RESID 430 (S): HA 4.960 4.960 4.708 0.252 RESID 430 (S): CA 59.300 59.300 57.392 1.908 RESID 430 (S): H 9.100 9.100 8.024 1.076 RESID 431 (Y): N 122.100 122.100 123.774 -1.674 RESID 431 (Y): HA 4.660 4.660 4.744 -0.084 RESID 431 (Y): CA 57.400 57.400 56.190 1.210 RESID 431 (Y): H 7.590 7.590 8.098 -0.508 RESID 432 (Y): N 120.300 120.300 124.769 -4.469 RESID 432 (Y): HA 5.720 5.720 4.867 0.853 RESID 432 (Y): CA 57.100 57.100 57.886 -0.787 RESID 432 (Y): H 9.370 9.370 8.765 0.605 RESID 433 (K): N 121.500 121.500 124.337 -2.837 RESID 433 (K): HA 5.830 5.830 5.326 0.504 RESID 433 (K): CA 54.200 54.200 54.442 -0.242 RESID 433 (K): H 9.960 9.960 8.559 1.401 RESID 434 (C): N 128.700 128.700 127.156 1.544 RESID 434 (C): HA 4.200 4.200 5.042 -0.842 RESID 434 (C): CA 60.300 60.300 58.023 2.277 RESID 434 (C): H 8.440 8.440 9.281 -0.841 RESID 435 (T): N 118.000 118.000 123.472 -5.472 RESID 435 (T): HA 4.270 4.270 5.040 -0.770 RESID 435 (T): CA 62.800 62.800 61.475 1.325 RESID 435 (T): H 8.200 8.200 8.125 0.075 RESID 436 (T): N 127.500 127.500 113.591 13.909 RESID 436 (T): HA 4.230 4.230 4.555 -0.325 RESID 436 (T): CA 63.300 63.300 60.414 2.886 RESID 436 (T): H 8.880 8.880 7.807 1.073 RESID 437 (P): HA 4.270 4.270 4.224 0.045 RESID 438 (G): N 112.800 112.800 110.157 2.643 RESID 438 (G): CA 45.400 45.400 44.560 0.840 RESID 438 (G): H 8.870 8.870 8.623 0.247 RESID 439 (C): N 123.900 123.900 120.092 3.808 RESID 439 (C): HA 4.600 4.600 5.498 -0.898 RESID 439 (C): CA 60.700 60.700 57.572 3.128 RESID 439 (C): H 7.870 7.870 8.129 -0.259 RESID 440 (G): N 113.300 113.300 115.292 -1.992 RESID 440 (G): CA 45.400 45.400 45.699 -0.299 RESID 440 (G): H 9.070 9.070 8.517 0.553 RESID 441 (V): N 123.400 123.400 124.489 -1.089 RESID 441 (V): HA 4.110 4.110 4.319 -0.209 RESID 441 (V): CA 65.500 65.500 60.515 4.985 RESID 441 (V): H 8.230 8.230 8.834 -0.604 RESID 442 (R): N 126.100 126.100 123.578 2.522 RESID 442 (R): HA 5.650 5.650 4.961 0.689 RESID 442 (R): CA 54.300 54.300 54.800 -0.500 RESID 442 (R): H 8.340 8.340 8.728 -0.388 RESID 443 (K): N 120.700 120.700 121.979 -1.279 RESID 443 (K): HA 5.110 5.110 5.253 -0.143 RESID 443 (K): CA 54.000 54.000 54.782 -0.782 RESID 443 (K): H 9.340 9.340 8.897 0.443 RESID 444 (H): N 122.000 122.000 122.813 -0.813 RESID 444 (H): HA 5.700 5.700 4.884 0.816 RESID 444 (H): CA 51.000 51.000 54.869 -3.869 RESID 444 (H): H 8.860 8.860 8.640 0.220 RESID 445 (V): N 121.200 121.200 122.022 -0.822 RESID 445 (V): HA 4.810 4.810 5.126 -0.316 RESID 445 (V): CA 61.600 61.600 60.359 1.241 RESID 445 (V): H 8.560 8.560 8.148 0.412 RESID 446 (E): N 125.100 125.100 126.034 -0.934 RESID 446 (E): HA 4.910 4.910 4.808 0.102 RESID 446 (E): CA 54.400 54.400 53.974 0.426 RESID 446 (E): H 8.680 8.680 8.264 0.416 RESID 447 (R): N 122.400 122.400 123.060 -0.660 RESID 447 (R): HA 4.690 4.690 4.927 -0.237 RESID 447 (R): CA 55.400 55.400 54.810 0.590 RESID 447 (R): H 8.660 8.660 8.731 -0.071 RESID 448 (A): N 125.000 125.000 128.475 -3.475 RESID 448 (A): HA 4.220 4.220 4.266 -0.046 RESID 448 (A): CA 52.300 52.300 52.718 -0.418 RESID 448 (A): H 8.100 8.100 8.411 -0.311 RESID 449 (A): N 123.700 123.700 127.637 -3.937 RESID 449 (A): HA 4.220 4.220 3.788 0.432 RESID 449 (A): CA 55.200 55.200 54.444 0.756 RESID 449 (A): H 8.550 8.550 8.642 -0.092 RESID 450 (T): N 102.500 102.500 106.462 -3.962 RESID 450 (T): HA 4.340 4.340 4.371 -0.031 RESID 450 (T): CA 61.300 61.300 61.740 -0.440 RESID 450 (T): H 7.600 7.600 7.773 -0.173 RESID 451 (D): N 118.200 118.200 121.980 -3.780 RESID 451 (D): HA 4.910 4.910 4.931 -0.021 RESID 451 (D): CA 52.000 52.000 53.424 -1.424 RESID 451 (D): H 7.060 7.060 8.402 -1.342 RESID 452 (P): HA 4.300 4.300 4.313 -0.013 RESID 452 (P): CA 64.000 64.000 64.790 -0.790 RESID 453 (K): N 117.000 117.000 115.289 1.711 RESID 453 (K): HA 4.160 4.160 4.329 -0.169 RESID 453 (K): CA 56.700 56.700 56.004 0.696 RESID 453 (K): H 7.880 7.880 8.400 -0.520 RESID 454 (A): N 124.700 124.700 123.541 1.159 RESID 454 (A): HA 4.570 4.570 4.617 -0.047 RESID 454 (A): CA 51.200 51.200 51.246 -0.046 RESID 454 (A): H 8.060 8.060 7.771 0.289 RESID 455 (V): N 119.700 119.700 122.777 -3.077 RESID 455 (V): HA 4.370 4.370 5.085 -0.715 RESID 455 (V): CA 61.400 61.400 60.608 0.792 RESID 455 (V): H 8.190 8.190 8.363 -0.173 RESID 456 (V): N 129.400 129.400 122.195 7.205 RESID 456 (V): HA 4.310 4.310 4.605 -0.295 RESID 456 (V): CA 61.900 61.900 60.056 1.844 RESID 456 (V): H 9.220 9.220 9.161 0.059 RESID 457 (T): N 125.000 125.000 121.026 3.974 RESID 457 (T): HA 5.160 5.160 5.193 -0.033 RESID 457 (T): CA 61.100 61.100 61.106 -0.006 RESID 457 (T): H 8.560 8.560 8.264 0.296 RESID 458 (T): N 120.600 120.600 122.883 -2.283 RESID 458 (T): HA 4.550 4.550 4.648 -0.098 RESID 458 (T): CA 60.600 60.600 61.472 -0.872 RESID 458 (T): H 8.560 8.560 8.622 -0.062 RESID 459 (Y): N 122.500 122.500 126.147 -3.647 RESID 459 (Y): HA 4.940 4.940 4.875 0.065 RESID 459 (Y): CA 57.800 57.800 57.555 0.245 RESID 459 (Y): H 8.870 8.870 8.956 -0.086 RESID 460 (E): N 123.200 123.200 125.443 -2.243 RESID 460 (E): HA 4.630 4.630 4.730 -0.100 RESID 460 (E): CA 55.600 55.600 55.471 0.129 RESID 460 (E): H 9.150 9.150 9.068 0.082 RESID 461 (G): N 112.700 112.700 112.602 0.098 RESID 461 (G): CA 43.900 43.900 44.342 -0.442 RESID 461 (G): H 8.330 8.330 8.266 0.064 RESID 462 (K): N 118.300 118.300 121.298 -2.998 RESID 462 (K): HA 4.490 4.490 4.394 0.096 RESID 462 (K): CA 54.000 54.000 55.322 -1.322 RESID 462 (K): H 8.050 8.050 8.305 -0.255 RESID 463 (H): N 123.900 123.900 119.011 4.889 RESID 463 (H): HA 4.600 4.600 4.628 -0.028 RESID 463 (H): CA 57.200 57.200 56.214 0.986 RESID 463 (H): H 8.470 8.470 8.497 -0.027 RESID 464 (N): N 124.400 124.400 120.718 3.682 RESID 464 (N): HA 4.950 4.950 4.663 0.287 RESID 464 (N): CA 51.500 51.500 54.074 -2.574 RESID 464 (N): H 8.360 8.360 8.878 -0.518 RESID 465 (H): N 112.100 112.100 113.849 -1.749 RESID 465 (H): HA 4.870 4.870 4.814 0.056 RESID 465 (H): CA 52.900 52.900 54.283 -1.383 RESID 465 (H): H 6.830 6.830 7.463 -0.633 RESID 466 (D): N 120.300 120.300 122.261 -1.961 RESID 466 (D): HA 4.620 4.620 4.283 0.337 RESID 466 (D): CA 54.000 54.000 55.955 -1.955 RESID 466 (D): H 8.780 8.780 8.678 0.102 RESID 467 (L): N 124.200 124.200 117.563 6.637 RESID 467 (L): HA 4.040 4.040 4.370 -0.330 RESID 467 (L): CA 54.100 54.100 52.629 1.471 RESID 467 (L): H 8.530 8.530 7.879 0.651 RESID 468 (P): HA 4.350 4.350 4.332 0.018 RESID 468 (P): CA 63.300 63.300 62.774 0.526 N HA C CA CB H RESID 409 (D): -0.706 0.083 ----- -0.391 ----- -0.389 RESID 410 (D): ----- -0.297 ----- -0.507 ----- -0.183 RESID 411 (G): 1.118 ----- ----- 0.414 ----- 0.621 RESID 412 (Y): 2.126 -0.031 ----- 0.797 ----- 0.233 RESID 413 (R): -2.872 0.278 ----- -1.163 ----- 0.178 RESID 414 (W): -4.339 0.384 ----- -0.159 ----- -0.444 RESID 415 (R): -1.564 0.530 ----- -0.141 ----- 0.772 RESID 416 (K): 5.834 0.654 ----- 0.161 ----- 2.394 RESID 417 (Y): -2.398 0.771 ----- -2.144 ----- 1.265 RESID 418 (G): -7.562 ----- ----- 0.902 ----- -1.600 RESID 419 (Q): 1.289 1.447 ----- -0.057 ----- 0.571 RESID 420 (K): -1.024 0.244 ----- -2.074 ----- 0.933 RESID 421 (V): 0.481 -0.826 ----- 3.668 ----- 0.183 RESID 422 (V): 7.322 -0.004 ----- 0.443 ----- 1.061 RESID 423 (K): -0.866 -0.225 ----- 1.060 ----- 0.364 RESID 424 (G): 3.575 ----- ----- -0.873 ----- -0.099 RESID 425 (N): 2.835 0.476 ----- -1.017 ----- -0.007 RESID 426 (P): ----- -0.190 ----- -0.602 ----- ----- RESID 427 (Y): 1.137 0.062 ----- 1.552 ----- -0.641 RESID 428 (P): ----- -0.706 ----- 1.319 ----- ----- RESID 429 (R): 1.484 0.108 ----- -0.436 ----- 0.191 RESID 430 (S): 6.731 0.252 ----- 1.908 ----- 1.076 RESID 431 (Y): -1.674 -0.084 ----- 1.210 ----- -0.508 RESID 432 (Y): -4.469 0.853 ----- -0.787 ----- 0.605 RESID 433 (K): -2.837 0.504 ----- -0.242 ----- 1.401 RESID 434 (C): 1.544 -0.842 ----- 2.277 ----- -0.841 RESID 435 (T): -5.472 -0.770 ----- 1.325 ----- 0.075 RESID 436 (T): 13.909 -0.325 ----- 2.886 ----- 1.073 RESID 437 (P): ----- 0.045 ----- ----- ----- ----- RESID 438 (G): 2.643 ----- ----- 0.840 ----- 0.247 RESID 439 (C): 3.808 -0.898 ----- 3.128 ----- -0.259 RESID 440 (G): -1.992 ----- ----- -0.299 ----- 0.553 RESID 441 (V): -1.089 -0.209 ----- 4.985 ----- -0.604 RESID 442 (R): 2.522 0.689 ----- -0.500 ----- -0.388 RESID 443 (K): -1.279 -0.143 ----- -0.782 ----- 0.443 RESID 444 (H): -0.813 0.816 ----- -3.869 ----- 0.220 RESID 445 (V): -0.822 -0.316 ----- 1.241 ----- 0.412 RESID 446 (E): -0.934 0.102 ----- 0.426 ----- 0.416 RESID 447 (R): -0.660 -0.237 ----- 0.590 ----- -0.071 RESID 448 (A): -3.475 -0.046 ----- -0.418 ----- -0.311 RESID 449 (A): -3.937 0.432 ----- 0.756 ----- -0.092 RESID 450 (T): -3.962 -0.031 ----- -0.440 ----- -0.173 RESID 451 (D): -3.780 -0.021 ----- -1.424 ----- -1.342 RESID 452 (P): ----- -0.013 ----- -0.790 ----- ----- RESID 453 (K): 1.711 -0.169 ----- 0.696 ----- -0.520 RESID 454 (A): 1.159 -0.047 ----- -0.046 ----- 0.289 RESID 455 (V): -3.077 -0.715 ----- 0.792 ----- -0.173 RESID 456 (V): 7.205 -0.295 ----- 1.844 ----- 0.059 RESID 457 (T): 3.974 -0.033 ----- -0.006 ----- 0.296 RESID 458 (T): -2.283 -0.098 ----- -0.872 ----- -0.062 RESID 459 (Y): -3.647 0.065 ----- 0.245 ----- -0.086 RESID 460 (E): -2.243 -0.100 ----- 0.129 ----- 0.082 RESID 461 (G): 0.098 ----- ----- -0.442 ----- 0.064 RESID 462 (K): -2.998 0.096 ----- -1.322 ----- -0.255 RESID 463 (H): 4.889 -0.028 ----- 0.986 ----- -0.027 RESID 464 (N): 3.682 0.287 ----- -2.574 ----- -0.518 RESID 465 (H): -1.749 0.056 ----- -1.383 ----- -0.633 RESID 466 (D): -1.961 0.337 ----- -1.955 ----- 0.102 RESID 467 (L): 6.637 -0.330 ----- 1.471 ----- 0.651 RESID 468 (P): ----- 0.018 ----- 0.526 ----- ----- DATA CS_STAT_INFO N RMS: 3.846 ppm Count: 55 Average Difference: -0.206 +/- 3.876 ppm DATA CS_STAT_INFO HA RMS: 0.442 ppm Count: 65 Average Difference: -0.044 +/- 0.443 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.499 ppm Count: 60 Average Difference: -0.189 +/- 1.500 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.669 ppm Count: 56 Average Difference: -0.114 +/- 0.665 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 408 (L): N 122.600 122.600 124.642 -2.042 RESID 408 (L): HA 4.260 4.260 4.489 -0.229 RESID 408 (L): CA 55.000 55.000 54.729 0.271 RESID 408 (L): H 8.090 8.090 8.503 -0.413 RESID 409 (D): N 122.500 122.500 120.008 2.492 RESID 409 (D): HA 4.640 4.640 4.871 -0.231 RESID 409 (D): CA 55.100 55.100 54.857 0.243 RESID 409 (D): H 8.140 8.140 8.535 -0.395 RESID 410 (D): HA 4.500 4.500 4.733 -0.233 RESID 410 (D): CA 53.200 53.200 54.449 -1.249 RESID 410 (D): H 8.570 8.570 8.318 0.252 RESID 411 (G): N 108.400 108.400 109.265 -0.865 RESID 411 (G): CA 45.300 45.300 46.250 -0.950 RESID 411 (G): H 8.520 8.520 8.240 0.280 RESID 412 (Y): N 118.600 118.600 117.836 0.764 RESID 412 (Y): HA 4.350 4.350 4.660 -0.310 RESID 412 (Y): CA 58.000 58.000 56.689 1.311 RESID 412 (Y): H 8.160 8.160 8.125 0.035 RESID 413 (R): N 121.100 121.100 121.290 -0.190 RESID 413 (R): HA 4.780 4.780 4.726 0.054 RESID 413 (R): CA 55.100 55.100 55.147 -0.047 RESID 413 (R): H 8.750 8.750 8.700 0.050 RESID 414 (W): N 120.600 120.600 124.151 -3.551 RESID 414 (W): HA 5.580 5.580 5.444 0.136 RESID 414 (W): CA 56.100 56.100 56.060 0.040 RESID 414 (W): H 8.250 8.250 8.600 -0.350 RESID 415 (R): N 122.900 122.900 124.287 -1.387 RESID 415 (R): HA 5.280 5.280 4.879 0.401 RESID 415 (R): CA 54.600 54.600 54.254 0.346 RESID 415 (R): H 9.450 9.450 9.095 0.355 RESID 416 (K): N 134.700 134.700 128.449 6.251 RESID 416 (K): HA 4.360 4.360 3.769 0.591 RESID 416 (K): CA 57.000 57.000 56.931 0.069 RESID 416 (K): H 11.120 11.120 8.882 2.238 RESID 417 (Y): N 118.600 118.600 119.620 -1.020 RESID 417 (Y): HA 5.260 5.260 4.465 0.795 RESID 417 (Y): CA 56.000 56.000 58.112 -2.112 RESID 417 (Y): H 8.900 8.900 7.648 1.252 RESID 418 (G): N 105.300 105.300 111.885 -6.585 RESID 418 (G): CA 45.900 45.900 44.989 0.911 RESID 418 (G): H 6.990 6.990 8.650 -1.660 RESID 419 (Q): N 122.600 122.600 121.138 1.462 RESID 419 (Q): HA 5.480 5.480 3.998 1.482 RESID 419 (Q): CA 56.600 56.600 56.394 0.206 RESID 419 (Q): H 9.000 9.000 8.260 0.740 RESID 420 (K): N 123.000 123.000 125.241 -2.241 RESID 420 (K): HA 4.900 4.900 4.633 0.267 RESID 420 (K): CA 52.800 52.800 54.776 -1.976 RESID 420 (K): H 9.140 9.140 8.247 0.893 RESID 421 (V): N 122.800 122.800 122.444 0.356 RESID 421 (V): HA 4.280 4.280 4.349 -0.069 RESID 421 (V): CA 63.100 63.100 59.904 3.196 RESID 421 (V): H 8.550 8.550 8.266 0.284 RESID 422 (V): N 128.600 128.600 121.711 6.889 RESID 422 (V): HA 4.570 4.570 4.618 -0.048 RESID 422 (V): CA 60.200 60.200 60.074 0.126 RESID 422 (V): H 9.500 9.500 8.088 1.412 RESID 423 (K): N 123.800 123.800 126.311 -2.511 RESID 423 (K): HA 3.940 3.940 4.262 -0.322 RESID 423 (K): CA 58.300 58.300 56.695 1.605 RESID 423 (K): H 8.880 8.880 8.603 0.277 RESID 424 (G): N 110.800 110.800 106.874 3.926 RESID 424 (G): CA 45.300 45.300 46.066 -0.766 RESID 424 (G): H 8.600 8.600 8.630 -0.030 RESID 425 (N): N 119.800 119.800 116.933 2.867 RESID 425 (N): HA 5.140 5.140 5.093 0.047 RESID 425 (N): CA 50.100 50.100 51.800 -1.700 RESID 425 (N): H 7.600 7.600 7.855 -0.255 RESID 426 (P): HA 4.300 4.300 4.243 0.057 RESID 426 (P): CA 63.400 63.400 64.177 -0.777 RESID 427 (Y): N 121.100 121.100 119.699 1.401 RESID 427 (Y): HA 4.890 4.890 4.613 0.277 RESID 427 (Y): CA 55.100 55.100 55.541 -0.442 RESID 427 (Y): H 8.120 8.120 7.981 0.139 RESID 428 (P): HA 4.420 4.420 5.109 -0.689 RESID 428 (P): CA 63.300 63.300 62.375 0.925 RESID 429 (R): N 124.900 124.900 121.715 3.185 RESID 429 (R): HA 4.680 4.680 4.686 -0.006 RESID 429 (R): CA 55.000 55.000 54.463 0.537 RESID 429 (R): H 9.280 9.280 8.871 0.409 RESID 430 (S): N 122.200 122.200 114.277 7.923 RESID 430 (S): HA 4.960 4.960 4.700 0.260 RESID 430 (S): CA 59.300 59.300 57.828 1.472 RESID 430 (S): H 9.100 9.100 8.487 0.613 RESID 431 (Y): N 122.100 122.100 122.315 -0.215 RESID 431 (Y): HA 4.660 4.660 4.997 -0.337 RESID 431 (Y): CA 57.400 57.400 56.611 0.789 RESID 431 (Y): H 7.590 7.590 8.071 -0.481 RESID 432 (Y): N 120.300 120.300 125.018 -4.718 RESID 432 (Y): HA 5.720 5.720 4.962 0.758 RESID 432 (Y): CA 57.100 57.100 57.973 -0.873 RESID 432 (Y): H 9.370 9.370 8.392 0.978 RESID 433 (K): N 121.500 121.500 124.053 -2.553 RESID 433 (K): HA 5.830 5.830 5.441 0.389 RESID 433 (K): CA 54.200 54.200 54.528 -0.328 RESID 433 (K): H 9.960 9.960 8.611 1.349 RESID 434 (C): N 128.700 128.700 126.322 2.378 RESID 434 (C): HA 4.200 4.200 5.308 -1.108 RESID 434 (C): CA 60.300 60.300 56.878 3.422 RESID 434 (C): H 8.440 8.440 9.240 -0.800 RESID 435 (T): N 118.000 118.000 122.239 -4.239 RESID 435 (T): HA 4.270 4.270 5.122 -0.852 RESID 435 (T): CA 62.800 62.800 60.458 2.342 RESID 435 (T): H 8.200 8.200 8.703 -0.503 RESID 436 (T): N 127.500 127.500 114.638 12.862 RESID 436 (T): HA 4.230 4.230 4.353 -0.123 RESID 436 (T): CA 63.300 63.300 60.937 2.363 RESID 436 (T): H 8.880 8.880 7.766 1.114 RESID 437 (P): HA 4.270 4.270 4.094 0.176 RESID 438 (G): N 112.800 112.800 110.481 2.319 RESID 438 (G): CA 45.400 45.400 44.567 0.833 RESID 438 (G): H 8.870 8.870 8.422 0.448 RESID 439 (C): N 123.900 123.900 119.821 4.079 RESID 439 (C): HA 4.600 4.600 4.771 -0.171 RESID 439 (C): CA 60.700 60.700 58.056 2.644 RESID 439 (C): H 7.870 7.870 8.366 -0.496 RESID 440 (G): N 113.300 113.300 113.359 -0.059 RESID 440 (G): CA 45.400 45.400 45.395 0.005 RESID 440 (G): H 9.070 9.070 8.575 0.495 RESID 441 (V): N 123.400 123.400 123.604 -0.204 RESID 441 (V): HA 4.110 4.110 4.453 -0.343 RESID 441 (V): CA 65.500 65.500 60.251 5.250 RESID 441 (V): H 8.230 8.230 8.744 -0.514 RESID 442 (R): N 126.100 126.100 122.297 3.803 RESID 442 (R): HA 5.650 5.650 5.484 0.166 RESID 442 (R): CA 54.300 54.300 54.558 -0.258 RESID 442 (R): H 8.340 8.340 9.403 -1.063 RESID 443 (K): N 120.700 120.700 121.005 -0.305 RESID 443 (K): HA 5.110 5.110 5.382 -0.272 RESID 443 (K): CA 54.000 54.000 55.044 -1.044 RESID 443 (K): H 9.340 9.340 9.062 0.278 RESID 444 (H): N 122.000 122.000 121.054 0.946 RESID 444 (H): HA 5.700 5.700 4.849 0.851 RESID 444 (H): CA 51.000 51.000 54.676 -3.676 RESID 444 (H): H 8.860 8.860 8.225 0.635 RESID 445 (V): N 121.200 121.200 124.728 -3.528 RESID 445 (V): HA 4.810 4.810 5.008 -0.198 RESID 445 (V): CA 61.600 61.600 61.270 0.330 RESID 445 (V): H 8.560 8.560 7.697 0.863 RESID 446 (E): N 125.100 125.100 123.895 1.205 RESID 446 (E): HA 4.910 4.910 4.722 0.188 RESID 446 (E): CA 54.400 54.400 54.887 -0.487 RESID 446 (E): H 8.680 8.680 7.999 0.681 RESID 447 (R): N 122.400 122.400 123.378 -0.978 RESID 447 (R): HA 4.690 4.690 4.034 0.656 RESID 447 (R): CA 55.400 55.400 56.606 -1.206 RESID 447 (R): H 8.660 8.660 8.835 -0.175 RESID 448 (A): N 125.000 125.000 122.541 2.459 RESID 448 (A): HA 4.220 4.220 4.459 -0.239 RESID 448 (A): CA 52.300 52.300 50.242 2.058 RESID 448 (A): H 8.100 8.100 8.069 0.031 RESID 449 (A): N 123.700 123.700 127.781 -4.081 RESID 449 (A): HA 4.220 4.220 3.814 0.406 RESID 449 (A): CA 55.200 55.200 54.814 0.386 RESID 449 (A): H 8.550 8.550 8.926 -0.376 RESID 450 (T): N 102.500 102.500 107.230 -4.730 RESID 450 (T): HA 4.340 4.340 4.329 0.011 RESID 450 (T): CA 61.300 61.300 61.868 -0.568 RESID 450 (T): H 7.600 7.600 7.734 -0.134 RESID 451 (D): N 118.200 118.200 120.724 -2.524 RESID 451 (D): HA 4.910 4.910 4.870 0.040 RESID 451 (D): CA 52.000 52.000 53.559 -1.559 RESID 451 (D): H 7.060 7.060 7.937 -0.877 RESID 452 (P): HA 4.300 4.300 4.005 0.295 RESID 452 (P): CA 64.000 64.000 64.210 -0.210 RESID 453 (K): N 117.000 117.000 115.038 1.962 RESID 453 (K): HA 4.160 4.160 4.343 -0.183 RESID 453 (K): CA 56.700 56.700 56.139 0.562 RESID 453 (K): H 7.880 7.880 7.942 -0.062 RESID 454 (A): N 124.700 124.700 123.171 1.529 RESID 454 (A): HA 4.570 4.570 4.185 0.385 RESID 454 (A): CA 51.200 51.200 53.275 -2.075 RESID 454 (A): H 8.060 8.060 7.726 0.334 RESID 455 (V): N 119.700 119.700 116.287 3.413 RESID 455 (V): HA 4.370 4.370 3.824 0.546 RESID 455 (V): CA 61.400 61.400 62.847 -1.447 RESID 455 (V): H 8.190 8.190 7.835 0.355 RESID 456 (V): N 129.400 129.400 121.254 8.146 RESID 456 (V): HA 4.310 4.310 4.525 -0.215 RESID 456 (V): CA 61.900 61.900 60.866 1.034 RESID 456 (V): H 9.220 9.220 8.126 1.094 RESID 457 (T): N 125.000 125.000 121.177 3.823 RESID 457 (T): HA 5.160 5.160 5.441 -0.281 RESID 457 (T): CA 61.100 61.100 60.615 0.485 RESID 457 (T): H 8.560 8.560 8.280 0.280 RESID 458 (T): N 120.600 120.600 122.233 -1.633 RESID 458 (T): HA 4.550 4.550 4.578 -0.028 RESID 458 (T): CA 60.600 60.600 61.339 -0.739 RESID 458 (T): H 8.560 8.560 8.398 0.162 RESID 459 (Y): N 122.500 122.500 125.467 -2.967 RESID 459 (Y): HA 4.940 4.940 4.812 0.128 RESID 459 (Y): CA 57.800 57.800 57.887 -0.087 RESID 459 (Y): H 8.870 8.870 8.826 0.044 RESID 460 (E): N 123.200 123.200 125.696 -2.496 RESID 460 (E): HA 4.630 4.630 4.744 -0.114 RESID 460 (E): CA 55.600 55.600 55.595 0.005 RESID 460 (E): H 9.150 9.150 9.243 -0.093 RESID 461 (G): N 112.700 112.700 112.540 0.160 RESID 461 (G): CA 43.900 43.900 44.619 -0.719 RESID 461 (G): H 8.330 8.330 8.414 -0.084 RESID 462 (K): N 118.300 118.300 121.756 -3.456 RESID 462 (K): HA 4.490 4.490 4.320 0.170 RESID 462 (K): CA 54.000 54.000 54.968 -0.968 RESID 462 (K): H 8.050 8.050 8.211 -0.161 RESID 463 (H): N 123.900 123.900 121.536 2.364 RESID 463 (H): HA 4.600 4.600 4.510 0.090 RESID 463 (H): CA 57.200 57.200 55.983 1.217 RESID 463 (H): H 8.470 8.470 8.331 0.139 RESID 464 (N): N 124.400 124.400 121.686 2.714 RESID 464 (N): HA 4.950 4.950 4.741 0.209 RESID 464 (N): CA 51.500 51.500 52.516 -1.016 RESID 464 (N): H 8.360 8.360 8.691 -0.331 RESID 465 (H): N 112.100 112.100 113.094 -0.994 RESID 465 (H): HA 4.870 4.870 4.719 0.151 RESID 465 (H): CA 52.900 52.900 54.435 -1.535 RESID 465 (H): H 6.830 6.830 7.523 -0.693 RESID 466 (D): N 120.300 120.300 120.445 -0.145 RESID 466 (D): HA 4.620 4.620 4.221 0.399 RESID 466 (D): CA 54.000 54.000 56.332 -2.332 RESID 466 (D): H 8.780 8.780 8.373 0.407 RESID 467 (L): N 124.200 124.200 119.205 4.995 RESID 467 (L): HA 4.040 4.040 4.648 -0.608 RESID 467 (L): CA 54.100 54.100 53.518 0.582 RESID 467 (L): H 8.530 8.530 7.902 0.628 RESID 468 (P): HA 4.350 4.350 4.523 -0.173 RESID 468 (P): CA 63.300 63.300 63.368 -0.069 N HA C CA CB H RESID 409 (D): 2.492 -0.231 ----- 0.243 ----- -0.395 RESID 410 (D): ----- -0.233 ----- -1.249 ----- 0.252 RESID 411 (G): -0.865 ----- ----- -0.950 ----- 0.280 RESID 412 (Y): 0.764 -0.310 ----- 1.311 ----- 0.035 RESID 413 (R): -0.190 0.054 ----- -0.047 ----- 0.050 RESID 414 (W): -3.551 0.136 ----- 0.040 ----- -0.350 RESID 415 (R): -1.387 0.401 ----- 0.346 ----- 0.355 RESID 416 (K): 6.251 0.591 ----- 0.069 ----- 2.238 RESID 417 (Y): -1.020 0.795 ----- -2.112 ----- 1.252 RESID 418 (G): -6.585 ----- ----- 0.911 ----- -1.660 RESID 419 (Q): 1.462 1.482 ----- 0.206 ----- 0.740 RESID 420 (K): -2.241 0.267 ----- -1.976 ----- 0.893 RESID 421 (V): 0.356 -0.069 ----- 3.196 ----- 0.284 RESID 422 (V): 6.889 -0.048 ----- 0.126 ----- 1.412 RESID 423 (K): -2.511 -0.322 ----- 1.605 ----- 0.277 RESID 424 (G): 3.926 ----- ----- -0.766 ----- -0.030 RESID 425 (N): 2.867 0.047 ----- -1.700 ----- -0.255 RESID 426 (P): ----- 0.057 ----- -0.777 ----- ----- RESID 427 (Y): 1.401 0.277 ----- -0.442 ----- 0.139 RESID 428 (P): ----- -0.689 ----- 0.925 ----- ----- RESID 429 (R): 3.185 -0.006 ----- 0.537 ----- 0.409 RESID 430 (S): 7.923 0.260 ----- 1.472 ----- 0.613 RESID 431 (Y): -0.215 -0.337 ----- 0.789 ----- -0.481 RESID 432 (Y): -4.718 0.758 ----- -0.873 ----- 0.978 RESID 433 (K): -2.553 0.389 ----- -0.328 ----- 1.349 RESID 434 (C): 2.378 -1.108 ----- 3.422 ----- -0.800 RESID 435 (T): -4.239 -0.852 ----- 2.342 ----- -0.503 RESID 436 (T): 12.862 -0.123 ----- 2.363 ----- 1.114 RESID 437 (P): ----- 0.176 ----- ----- ----- ----- RESID 438 (G): 2.319 ----- ----- 0.833 ----- 0.448 RESID 439 (C): 4.079 -0.171 ----- 2.644 ----- -0.496 RESID 440 (G): -0.059 ----- ----- 0.005 ----- 0.495 RESID 441 (V): -0.204 -0.343 ----- 5.250 ----- -0.514 RESID 442 (R): 3.803 0.166 ----- -0.258 ----- -1.063 RESID 443 (K): -0.305 -0.272 ----- -1.044 ----- 0.278 RESID 444 (H): 0.946 0.851 ----- -3.676 ----- 0.635 RESID 445 (V): -3.528 -0.198 ----- 0.330 ----- 0.863 RESID 446 (E): 1.205 0.188 ----- -0.487 ----- 0.681 RESID 447 (R): -0.978 0.656 ----- -1.206 ----- -0.175 RESID 448 (A): 2.459 -0.239 ----- 2.058 ----- 0.031 RESID 449 (A): -4.081 0.406 ----- 0.386 ----- -0.376 RESID 450 (T): -4.730 0.011 ----- -0.568 ----- -0.134 RESID 451 (D): -2.524 0.040 ----- -1.559 ----- -0.877 RESID 452 (P): ----- 0.295 ----- -0.210 ----- ----- RESID 453 (K): 1.962 -0.183 ----- 0.562 ----- -0.062 RESID 454 (A): 1.529 0.385 ----- -2.075 ----- 0.334 RESID 455 (V): 3.413 0.546 ----- -1.447 ----- 0.355 RESID 456 (V): 8.146 -0.215 ----- 1.034 ----- 1.094 RESID 457 (T): 3.823 -0.281 ----- 0.485 ----- 0.280 RESID 458 (T): -1.633 -0.028 ----- -0.739 ----- 0.162 RESID 459 (Y): -2.967 0.128 ----- -0.087 ----- 0.044 RESID 460 (E): -2.496 -0.114 ----- 0.005 ----- -0.093 RESID 461 (G): 0.160 ----- ----- -0.719 ----- -0.084 RESID 462 (K): -3.456 0.170 ----- -0.968 ----- -0.161 RESID 463 (H): 2.364 0.090 ----- 1.217 ----- 0.139 RESID 464 (N): 2.714 0.209 ----- -1.016 ----- -0.331 RESID 465 (H): -0.994 0.151 ----- -1.535 ----- -0.693 RESID 466 (D): -0.145 0.399 ----- -2.332 ----- 0.407 RESID 467 (L): 4.995 -0.608 ----- 0.582 ----- 0.628 RESID 468 (P): ----- -0.173 ----- -0.069 ----- ----- DATA CS_STAT_INFO N RMS: 3.713 ppm Count: 55 Average Difference: -0.663 +/- 3.687 ppm DATA CS_STAT_INFO HA RMS: 0.429 ppm Count: 65 Average Difference: -0.072 +/- 0.426 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.516 ppm Count: 60 Average Difference: -0.072 +/- 1.527 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.692 ppm Count: 56 Average Difference: -0.171 +/- 0.676 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 408 (L): N 122.600 122.600 119.688 2.912 RESID 408 (L): HA 4.260 4.260 4.649 -0.389 RESID 408 (L): CA 55.000 55.000 56.573 -1.573 RESID 408 (L): H 8.090 8.090 8.921 -0.831 RESID 409 (D): N 122.500 122.500 118.444 4.056 RESID 409 (D): HA 4.640 4.640 4.913 -0.273 RESID 409 (D): CA 55.100 55.100 54.737 0.363 RESID 409 (D): H 8.140 8.140 8.166 -0.026 RESID 410 (D): HA 4.500 4.500 4.585 -0.085 RESID 410 (D): CA 53.200 53.200 54.892 -1.692 RESID 410 (D): H 8.570 8.570 8.707 -0.137 RESID 411 (G): N 108.400 108.400 106.451 1.949 RESID 411 (G): CA 45.300 45.300 44.989 0.311 RESID 411 (G): H 8.520 8.520 7.912 0.608 RESID 412 (Y): N 118.600 118.600 116.291 2.309 RESID 412 (Y): HA 4.350 4.350 4.444 -0.094 RESID 412 (Y): CA 58.000 58.000 57.093 0.907 RESID 412 (Y): H 8.160 8.160 7.819 0.341 RESID 413 (R): N 121.100 121.100 120.984 0.116 RESID 413 (R): HA 4.780 4.780 4.752 0.028 RESID 413 (R): CA 55.100 55.100 55.144 -0.044 RESID 413 (R): H 8.750 8.750 8.700 0.050 RESID 414 (W): N 120.600 120.600 124.101 -3.501 RESID 414 (W): HA 5.580 5.580 5.149 0.431 RESID 414 (W): CA 56.100 56.100 56.310 -0.210 RESID 414 (W): H 8.250 8.250 8.761 -0.511 RESID 415 (R): N 122.900 122.900 124.451 -1.551 RESID 415 (R): HA 5.280 5.280 4.843 0.437 RESID 415 (R): CA 54.600 54.600 54.723 -0.123 RESID 415 (R): H 9.450 9.450 8.479 0.971 RESID 416 (K): N 134.700 134.700 128.586 6.114 RESID 416 (K): HA 4.360 4.360 3.487 0.873 RESID 416 (K): CA 57.000 57.000 56.749 0.251 RESID 416 (K): H 11.120 11.120 8.619 2.501 RESID 417 (Y): N 118.600 118.600 121.780 -3.180 RESID 417 (Y): HA 5.260 5.260 4.499 0.761 RESID 417 (Y): CA 56.000 56.000 57.564 -1.564 RESID 417 (Y): H 8.900 8.900 7.652 1.248 RESID 418 (G): N 105.300 105.300 111.566 -6.266 RESID 418 (G): CA 45.900 45.900 45.070 0.830 RESID 418 (G): H 6.990 6.990 8.648 -1.658 RESID 419 (Q): N 122.600 122.600 121.203 1.397 RESID 419 (Q): HA 5.480 5.480 3.964 1.516 RESID 419 (Q): CA 56.600 56.600 56.749 -0.149 RESID 419 (Q): H 9.000 9.000 8.133 0.867 RESID 420 (K): N 123.000 123.000 125.005 -2.005 RESID 420 (K): HA 4.900 4.900 4.618 0.282 RESID 420 (K): CA 52.800 52.800 55.087 -2.287 RESID 420 (K): H 9.140 9.140 8.385 0.755 RESID 421 (V): N 122.800 122.800 122.492 0.308 RESID 421 (V): HA 4.280 4.280 4.394 -0.114 RESID 421 (V): CA 63.100 63.100 59.966 3.134 RESID 421 (V): H 8.550 8.550 8.320 0.230 RESID 422 (V): N 128.600 128.600 123.217 5.383 RESID 422 (V): HA 4.570 4.570 4.619 -0.049 RESID 422 (V): CA 60.200 60.200 59.403 0.797 RESID 422 (V): H 9.500 9.500 8.156 1.344 RESID 423 (K): N 123.800 123.800 126.464 -2.664 RESID 423 (K): HA 3.940 3.940 4.238 -0.298 RESID 423 (K): CA 58.300 58.300 56.710 1.590 RESID 423 (K): H 8.880 8.880 8.515 0.365 RESID 424 (G): N 110.800 110.800 106.418 4.382 RESID 424 (G): CA 45.300 45.300 46.056 -0.756 RESID 424 (G): H 8.600 8.600 8.639 -0.039 RESID 425 (N): N 119.800 119.800 116.652 3.148 RESID 425 (N): HA 5.140 5.140 5.064 0.076 RESID 425 (N): CA 50.100 50.100 51.784 -1.684 RESID 425 (N): H 7.600 7.600 7.823 -0.223 RESID 426 (P): HA 4.300 4.300 4.288 0.012 RESID 426 (P): CA 63.400 63.400 64.214 -0.814 RESID 427 (Y): N 121.100 121.100 120.350 0.750 RESID 427 (Y): HA 4.890 4.890 4.651 0.239 RESID 427 (Y): CA 55.100 55.100 55.523 -0.423 RESID 427 (Y): H 8.120 8.120 8.029 0.091 RESID 428 (P): HA 4.420 4.420 4.762 -0.342 RESID 428 (P): CA 63.300 63.300 62.491 0.809 RESID 429 (R): N 124.900 124.900 125.065 -0.165 RESID 429 (R): HA 4.680 4.680 4.618 0.062 RESID 429 (R): CA 55.000 55.000 55.379 -0.379 RESID 429 (R): H 9.280 9.280 9.068 0.212 RESID 430 (S): N 122.200 122.200 117.755 4.445 RESID 430 (S): HA 4.960 4.960 4.720 0.240 RESID 430 (S): CA 59.300 59.300 57.675 1.625 RESID 430 (S): H 9.100 9.100 8.717 0.383 RESID 431 (Y): N 122.100 122.100 123.858 -1.758 RESID 431 (Y): HA 4.660 4.660 4.869 -0.209 RESID 431 (Y): CA 57.400 57.400 56.995 0.406 RESID 431 (Y): H 7.590 7.590 8.107 -0.517 RESID 432 (Y): N 120.300 120.300 125.147 -4.847 RESID 432 (Y): HA 5.720 5.720 4.964 0.756 RESID 432 (Y): CA 57.100 57.100 57.824 -0.724 RESID 432 (Y): H 9.370 9.370 8.827 0.543 RESID 433 (K): N 121.500 121.500 124.527 -3.027 RESID 433 (K): HA 5.830 5.830 5.353 0.477 RESID 433 (K): CA 54.200 54.200 54.587 -0.387 RESID 433 (K): H 9.960 9.960 8.647 1.313 RESID 434 (C): N 128.700 128.700 126.751 1.949 RESID 434 (C): HA 4.200 4.200 5.048 -0.848 RESID 434 (C): CA 60.300 60.300 57.768 2.532 RESID 434 (C): H 8.440 8.440 9.169 -0.729 RESID 435 (T): N 118.000 118.000 121.641 -3.641 RESID 435 (T): HA 4.270 4.270 5.078 -0.808 RESID 435 (T): CA 62.800 62.800 60.937 1.863 RESID 435 (T): H 8.200 8.200 8.017 0.183 RESID 436 (T): N 127.500 127.500 112.276 15.224 RESID 436 (T): HA 4.230 4.230 4.441 -0.211 RESID 436 (T): CA 63.300 63.300 60.257 3.043 RESID 436 (T): H 8.880 8.880 7.807 1.073 RESID 437 (P): HA 4.270 4.270 4.154 0.116 RESID 438 (G): N 112.800 112.800 110.070 2.730 RESID 438 (G): CA 45.400 45.400 44.544 0.856 RESID 438 (G): H 8.870 8.870 8.586 0.284 RESID 439 (C): N 123.900 123.900 119.967 3.933 RESID 439 (C): HA 4.600 4.600 4.783 -0.183 RESID 439 (C): CA 60.700 60.700 58.039 2.661 RESID 439 (C): H 7.870 7.870 8.250 -0.380 RESID 440 (G): N 113.300 113.300 113.078 0.222 RESID 440 (G): CA 45.400 45.400 45.429 -0.029 RESID 440 (G): H 9.070 9.070 8.571 0.499 RESID 441 (V): N 123.400 123.400 123.440 -0.040 RESID 441 (V): HA 4.110 4.110 4.296 -0.186 RESID 441 (V): CA 65.500 65.500 60.382 5.118 RESID 441 (V): H 8.230 8.230 8.623 -0.393 RESID 442 (R): N 126.100 126.100 122.739 3.361 RESID 442 (R): HA 5.650 5.650 4.922 0.728 RESID 442 (R): CA 54.300 54.300 55.045 -0.746 RESID 442 (R): H 8.340 8.340 8.576 -0.236 RESID 443 (K): N 120.700 120.700 122.073 -1.373 RESID 443 (K): HA 5.110 5.110 5.180 -0.070 RESID 443 (K): CA 54.000 54.000 54.741 -0.741 RESID 443 (K): H 9.340 9.340 8.961 0.379 RESID 444 (H): N 122.000 122.000 122.802 -0.802 RESID 444 (H): HA 5.700 5.700 4.971 0.729 RESID 444 (H): CA 51.000 51.000 54.920 -3.920 RESID 444 (H): H 8.860 8.860 8.440 0.420 RESID 445 (V): N 121.200 121.200 121.798 -0.598 RESID 445 (V): HA 4.810 4.810 5.153 -0.343 RESID 445 (V): CA 61.600 61.600 60.095 1.505 RESID 445 (V): H 8.560 8.560 8.542 0.018 RESID 446 (E): N 125.100 125.100 126.185 -1.085 RESID 446 (E): HA 4.910 4.910 4.800 0.110 RESID 446 (E): CA 54.400 54.400 54.111 0.290 RESID 446 (E): H 8.680 8.680 8.107 0.573 RESID 447 (R): N 122.400 122.400 123.074 -0.674 RESID 447 (R): HA 4.690 4.690 4.884 -0.194 RESID 447 (R): CA 55.400 55.400 54.744 0.656 RESID 447 (R): H 8.660 8.660 8.643 0.017 RESID 448 (A): N 125.000 125.000 128.199 -3.199 RESID 448 (A): HA 4.220 4.220 4.029 0.191 RESID 448 (A): CA 52.300 52.300 52.645 -0.345 RESID 448 (A): H 8.100 8.100 8.095 0.005 RESID 449 (A): N 123.700 123.700 125.253 -1.553 RESID 449 (A): HA 4.220 4.220 3.405 0.815 RESID 449 (A): CA 55.200 55.200 54.844 0.356 RESID 449 (A): H 8.550 8.550 8.365 0.185 RESID 450 (T): N 102.500 102.500 108.638 -6.138 RESID 450 (T): HA 4.340 4.340 4.221 0.119 RESID 450 (T): CA 61.300 61.300 62.221 -0.921 RESID 450 (T): H 7.600 7.600 7.748 -0.148 RESID 451 (D): N 118.200 118.200 121.151 -2.951 RESID 451 (D): HA 4.910 4.910 4.975 -0.065 RESID 451 (D): CA 52.000 52.000 51.252 0.749 RESID 451 (D): H 7.060 7.060 7.164 -0.104 RESID 452 (P): HA 4.300 4.300 4.497 -0.197 RESID 452 (P): CA 64.000 64.000 64.357 -0.357 RESID 453 (K): N 117.000 117.000 115.937 1.063 RESID 453 (K): HA 4.160 4.160 4.367 -0.207 RESID 453 (K): CA 56.700 56.700 55.351 1.349 RESID 453 (K): H 7.880 7.880 8.206 -0.326 RESID 454 (A): N 124.700 124.700 123.784 0.916 RESID 454 (A): HA 4.570 4.570 4.489 0.081 RESID 454 (A): CA 51.200 51.200 51.423 -0.223 RESID 454 (A): H 8.060 8.060 7.336 0.724 RESID 455 (V): N 119.700 119.700 122.495 -2.795 RESID 455 (V): HA 4.370 4.370 5.183 -0.813 RESID 455 (V): CA 61.400 61.400 60.404 0.996 RESID 455 (V): H 8.190 8.190 8.255 -0.066 RESID 456 (V): N 129.400 129.400 122.063 7.337 RESID 456 (V): HA 4.310 4.310 4.564 -0.254 RESID 456 (V): CA 61.900 61.900 60.165 1.735 RESID 456 (V): H 9.220 9.220 9.014 0.206 RESID 457 (T): N 125.000 125.000 121.071 3.929 RESID 457 (T): HA 5.160 5.160 5.306 -0.146 RESID 457 (T): CA 61.100 61.100 60.371 0.729 RESID 457 (T): H 8.560 8.560 8.210 0.350 RESID 458 (T): N 120.600 120.600 122.285 -1.685 RESID 458 (T): HA 4.550 4.550 4.607 -0.057 RESID 458 (T): CA 60.600 60.600 61.315 -0.715 RESID 458 (T): H 8.560 8.560 8.265 0.295 RESID 459 (Y): N 122.500 122.500 125.639 -3.139 RESID 459 (Y): HA 4.940 4.940 4.816 0.124 RESID 459 (Y): CA 57.800 57.800 57.698 0.102 RESID 459 (Y): H 8.870 8.870 8.858 0.012 RESID 460 (E): N 123.200 123.200 125.811 -2.611 RESID 460 (E): HA 4.630 4.630 4.769 -0.139 RESID 460 (E): CA 55.600 55.600 55.544 0.056 RESID 460 (E): H 9.150 9.150 8.742 0.408 RESID 461 (G): N 112.700 112.700 111.828 0.872 RESID 461 (G): CA 43.900 43.900 44.737 -0.837 RESID 461 (G): H 8.330 8.330 8.522 -0.192 RESID 462 (K): N 118.300 118.300 121.403 -3.103 RESID 462 (K): HA 4.490 4.490 4.543 -0.053 RESID 462 (K): CA 54.000 54.000 55.433 -1.433 RESID 462 (K): H 8.050 8.050 8.383 -0.333 RESID 463 (H): N 123.900 123.900 121.688 2.212 RESID 463 (H): HA 4.600 4.600 4.611 -0.011 RESID 463 (H): CA 57.200 57.200 56.453 0.747 RESID 463 (H): H 8.470 8.470 8.435 0.035 RESID 464 (N): N 124.400 124.400 117.339 7.061 RESID 464 (N): HA 4.950 4.950 4.943 0.007 RESID 464 (N): CA 51.500 51.500 53.277 -1.777 RESID 464 (N): H 8.360 8.360 8.891 -0.531 RESID 465 (H): N 112.100 112.100 116.714 -4.614 RESID 465 (H): HA 4.870 4.870 4.898 -0.028 RESID 465 (H): CA 52.900 52.900 54.835 -1.935 RESID 465 (H): H 6.830 6.830 7.622 -0.792 RESID 466 (D): N 120.300 120.300 121.673 -1.373 RESID 466 (D): HA 4.620 4.620 4.383 0.237 RESID 466 (D): CA 54.000 54.000 56.628 -2.628 RESID 466 (D): H 8.780 8.780 8.656 0.124 RESID 467 (L): N 124.200 124.200 116.729 7.471 RESID 467 (L): HA 4.040 4.040 4.349 -0.309 RESID 467 (L): CA 54.100 54.100 53.418 0.682 RESID 467 (L): H 8.530 8.530 7.816 0.714 RESID 468 (P): HA 4.350 4.350 4.570 -0.220 RESID 468 (P): CA 63.300 63.300 62.898 0.402 N HA C CA CB H RESID 409 (D): 4.056 -0.273 ----- 0.363 ----- -0.026 RESID 410 (D): ----- -0.085 ----- -1.692 ----- -0.137 RESID 411 (G): 1.949 ----- ----- 0.311 ----- 0.608 RESID 412 (Y): 2.309 -0.094 ----- 0.907 ----- 0.341 RESID 413 (R): 0.116 0.028 ----- -0.044 ----- 0.050 RESID 414 (W): -3.501 0.431 ----- -0.210 ----- -0.511 RESID 415 (R): -1.551 0.437 ----- -0.123 ----- 0.971 RESID 416 (K): 6.114 0.873 ----- 0.251 ----- 2.501 RESID 417 (Y): -3.180 0.761 ----- -1.564 ----- 1.248 RESID 418 (G): -6.266 ----- ----- 0.830 ----- -1.658 RESID 419 (Q): 1.397 1.516 ----- -0.149 ----- 0.867 RESID 420 (K): -2.005 0.282 ----- -2.287 ----- 0.755 RESID 421 (V): 0.308 -0.114 ----- 3.134 ----- 0.230 RESID 422 (V): 5.383 -0.049 ----- 0.797 ----- 1.344 RESID 423 (K): -2.664 -0.298 ----- 1.590 ----- 0.365 RESID 424 (G): 4.382 ----- ----- -0.756 ----- -0.039 RESID 425 (N): 3.148 0.076 ----- -1.684 ----- -0.223 RESID 426 (P): ----- 0.012 ----- -0.814 ----- ----- RESID 427 (Y): 0.750 0.239 ----- -0.423 ----- 0.091 RESID 428 (P): ----- -0.342 ----- 0.809 ----- ----- RESID 429 (R): -0.165 0.062 ----- -0.379 ----- 0.212 RESID 430 (S): 4.445 0.240 ----- 1.625 ----- 0.383 RESID 431 (Y): -1.758 -0.209 ----- 0.406 ----- -0.517 RESID 432 (Y): -4.847 0.756 ----- -0.724 ----- 0.543 RESID 433 (K): -3.027 0.477 ----- -0.387 ----- 1.313 RESID 434 (C): 1.949 -0.848 ----- 2.532 ----- -0.729 RESID 435 (T): -3.641 -0.808 ----- 1.863 ----- 0.183 RESID 436 (T): 15.224 -0.211 ----- 3.043 ----- 1.073 RESID 437 (P): ----- 0.116 ----- ----- ----- ----- RESID 438 (G): 2.730 ----- ----- 0.856 ----- 0.284 RESID 439 (C): 3.933 -0.183 ----- 2.661 ----- -0.380 RESID 440 (G): 0.222 ----- ----- -0.029 ----- 0.499 RESID 441 (V): -0.040 -0.186 ----- 5.118 ----- -0.393 RESID 442 (R): 3.361 0.728 ----- -0.746 ----- -0.236 RESID 443 (K): -1.373 -0.070 ----- -0.741 ----- 0.379 RESID 444 (H): -0.802 0.729 ----- -3.920 ----- 0.420 RESID 445 (V): -0.598 -0.343 ----- 1.505 ----- 0.018 RESID 446 (E): -1.085 0.110 ----- 0.290 ----- 0.573 RESID 447 (R): -0.674 -0.194 ----- 0.656 ----- 0.017 RESID 448 (A): -3.199 0.191 ----- -0.345 ----- 0.005 RESID 449 (A): -1.553 0.815 ----- 0.356 ----- 0.185 RESID 450 (T): -6.138 0.119 ----- -0.921 ----- -0.148 RESID 451 (D): -2.951 -0.065 ----- 0.749 ----- -0.104 RESID 452 (P): ----- -0.197 ----- -0.357 ----- ----- RESID 453 (K): 1.063 -0.207 ----- 1.349 ----- -0.326 RESID 454 (A): 0.916 0.081 ----- -0.223 ----- 0.724 RESID 455 (V): -2.795 -0.813 ----- 0.996 ----- -0.066 RESID 456 (V): 7.337 -0.254 ----- 1.735 ----- 0.206 RESID 457 (T): 3.929 -0.146 ----- 0.729 ----- 0.350 RESID 458 (T): -1.685 -0.057 ----- -0.715 ----- 0.295 RESID 459 (Y): -3.139 0.124 ----- 0.102 ----- 0.012 RESID 460 (E): -2.611 -0.139 ----- 0.056 ----- 0.408 RESID 461 (G): 0.872 ----- ----- -0.837 ----- -0.192 RESID 462 (K): -3.103 -0.053 ----- -1.433 ----- -0.333 RESID 463 (H): 2.212 -0.011 ----- 0.747 ----- 0.035 RESID 464 (N): 7.061 0.007 ----- -1.777 ----- -0.531 RESID 465 (H): -4.614 -0.028 ----- -1.935 ----- -0.792 RESID 466 (D): -1.373 0.237 ----- -2.628 ----- 0.124 RESID 467 (L): 7.471 -0.309 ----- 0.682 ----- 0.714 RESID 468 (P): ----- -0.220 ----- 0.402 ----- ----- DATA CS_STAT_INFO N RMS: 3.936 ppm Count: 55 Average Difference: -0.458 +/- 3.945 ppm DATA CS_STAT_INFO HA RMS: 0.418 ppm Count: 65 Average Difference: -0.051 +/- 0.418 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.501 ppm Count: 60 Average Difference: -0.134 +/- 1.508 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.662 ppm Count: 56 Average Difference: -0.181 +/- 0.643 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 408 (L): N 122.600 122.600 120.140 2.460 RESID 408 (L): HA 4.260 4.260 4.334 -0.074 RESID 408 (L): CA 55.000 55.000 54.724 0.276 RESID 408 (L): H 8.090 8.090 7.992 0.098 RESID 409 (D): N 122.500 122.500 120.052 2.448 RESID 409 (D): HA 4.640 4.640 4.562 0.078 RESID 409 (D): CA 55.100 55.100 55.663 -0.562 RESID 409 (D): H 8.140 8.140 8.508 -0.368 RESID 410 (D): HA 4.500 4.500 4.764 -0.264 RESID 410 (D): CA 53.200 53.200 53.739 -0.539 RESID 410 (D): H 8.570 8.570 8.577 -0.007 RESID 411 (G): N 108.400 108.400 107.151 1.249 RESID 411 (G): CA 45.300 45.300 44.731 0.569 RESID 411 (G): H 8.520 8.520 7.922 0.598 RESID 412 (Y): N 118.600 118.600 117.450 1.150 RESID 412 (Y): HA 4.350 4.350 4.444 -0.094 RESID 412 (Y): CA 58.000 58.000 57.869 0.131 RESID 412 (Y): H 8.160 8.160 7.898 0.262 RESID 413 (R): N 121.100 121.100 116.497 4.603 RESID 413 (R): HA 4.780 4.780 4.314 0.466 RESID 413 (R): CA 55.100 55.100 56.572 -1.472 RESID 413 (R): H 8.750 8.750 8.397 0.353 RESID 414 (W): N 120.600 120.600 123.633 -3.033 RESID 414 (W): HA 5.580 5.580 5.541 0.039 RESID 414 (W): CA 56.100 56.100 55.791 0.309 RESID 414 (W): H 8.250 8.250 8.890 -0.640 RESID 415 (R): N 122.900 122.900 123.511 -0.611 RESID 415 (R): HA 5.280 5.280 4.885 0.395 RESID 415 (R): CA 54.600 54.600 54.471 0.129 RESID 415 (R): H 9.450 9.450 9.242 0.208 RESID 416 (K): N 134.700 134.700 129.715 4.985 RESID 416 (K): HA 4.360 4.360 3.541 0.819 RESID 416 (K): CA 57.000 57.000 57.150 -0.150 RESID 416 (K): H 11.120 11.120 9.089 2.031 RESID 417 (Y): N 118.600 118.600 124.244 -5.644 RESID 417 (Y): HA 5.260 5.260 4.670 0.590 RESID 417 (Y): CA 56.000 56.000 56.487 -0.487 RESID 417 (Y): H 8.900 8.900 8.658 0.242 RESID 418 (G): N 105.300 105.300 111.939 -6.639 RESID 418 (G): CA 45.900 45.900 44.761 1.139 RESID 418 (G): H 6.990 6.990 8.415 -1.425 RESID 419 (Q): N 122.600 122.600 120.227 2.373 RESID 419 (Q): HA 5.480 5.480 4.749 0.731 RESID 419 (Q): CA 56.600 56.600 55.887 0.713 RESID 419 (Q): H 9.000 9.000 8.377 0.623 RESID 420 (K): N 123.000 123.000 126.433 -3.433 RESID 420 (K): HA 4.900 4.900 4.766 0.134 RESID 420 (K): CA 52.800 52.800 54.758 -1.958 RESID 420 (K): H 9.140 9.140 8.135 1.005 RESID 421 (V): N 122.800 122.800 121.021 1.779 RESID 421 (V): HA 4.280 4.280 4.326 -0.046 RESID 421 (V): CA 63.100 63.100 59.824 3.276 RESID 421 (V): H 8.550 8.550 8.436 0.114 RESID 422 (V): N 128.600 128.600 122.827 5.773 RESID 422 (V): HA 4.570 4.570 4.574 -0.004 RESID 422 (V): CA 60.200 60.200 59.680 0.520 RESID 422 (V): H 9.500 9.500 8.075 1.425 RESID 423 (K): N 123.800 123.800 125.527 -1.727 RESID 423 (K): HA 3.940 3.940 4.206 -0.266 RESID 423 (K): CA 58.300 58.300 56.915 1.385 RESID 423 (K): H 8.880 8.880 8.707 0.173 RESID 424 (G): N 110.800 110.800 106.597 4.203 RESID 424 (G): CA 45.300 45.300 46.291 -0.992 RESID 424 (G): H 8.600 8.600 8.706 -0.106 RESID 425 (N): N 119.800 119.800 116.314 3.486 RESID 425 (N): HA 5.140 5.140 5.058 0.082 RESID 425 (N): CA 50.100 50.100 51.518 -1.418 RESID 425 (N): H 7.600 7.600 7.718 -0.118 RESID 426 (P): HA 4.300 4.300 4.268 0.032 RESID 426 (P): CA 63.400 63.400 64.528 -1.128 RESID 427 (Y): N 121.100 121.100 118.992 2.108 RESID 427 (Y): HA 4.890 4.890 4.642 0.248 RESID 427 (Y): CA 55.100 55.100 55.047 0.053 RESID 427 (Y): H 8.120 8.120 7.944 0.176 RESID 428 (P): HA 4.420 4.420 4.977 -0.557 RESID 428 (P): CA 63.300 63.300 62.411 0.889 RESID 429 (R): N 124.900 124.900 123.943 0.957 RESID 429 (R): HA 4.680 4.680 4.343 0.337 RESID 429 (R): CA 55.000 55.000 56.080 -1.079 RESID 429 (R): H 9.280 9.280 9.063 0.217 RESID 430 (S): N 122.200 122.200 114.740 7.460 RESID 430 (S): HA 4.960 4.960 4.635 0.325 RESID 430 (S): CA 59.300 59.300 57.430 1.870 RESID 430 (S): H 9.100 9.100 8.466 0.634 RESID 431 (Y): N 122.100 122.100 122.442 -0.342 RESID 431 (Y): HA 4.660 4.660 5.002 -0.342 RESID 431 (Y): CA 57.400 57.400 55.952 1.448 RESID 431 (Y): H 7.590 7.590 8.166 -0.576 RESID 432 (Y): N 120.300 120.300 125.063 -4.763 RESID 432 (Y): HA 5.720 5.720 5.013 0.707 RESID 432 (Y): CA 57.100 57.100 58.035 -0.935 RESID 432 (Y): H 9.370 9.370 8.373 0.997 RESID 433 (K): N 121.500 121.500 123.880 -2.380 RESID 433 (K): HA 5.830 5.830 5.448 0.382 RESID 433 (K): CA 54.200 54.200 54.632 -0.432 RESID 433 (K): H 9.960 9.960 8.558 1.402 RESID 434 (C): N 128.700 128.700 125.657 3.043 RESID 434 (C): HA 4.200 4.200 5.366 -1.166 RESID 434 (C): CA 60.300 60.300 56.589 3.711 RESID 434 (C): H 8.440 8.440 9.197 -0.757 RESID 435 (T): N 118.000 118.000 119.957 -1.957 RESID 435 (T): HA 4.270 4.270 5.112 -0.842 RESID 435 (T): CA 62.800 62.800 61.073 1.727 RESID 435 (T): H 8.200 8.200 8.217 -0.017 RESID 436 (T): N 127.500 127.500 115.143 12.357 RESID 436 (T): HA 4.230 4.230 4.423 -0.193 RESID 436 (T): CA 63.300 63.300 61.413 1.887 RESID 436 (T): H 8.880 8.880 7.933 0.947 RESID 437 (P): HA 4.270 4.270 4.208 0.062 RESID 438 (G): N 112.800 112.800 102.902 9.898 RESID 438 (G): CA 45.400 45.400 44.198 1.202 RESID 438 (G): H 8.870 8.870 8.218 0.652 RESID 439 (C): N 123.900 123.900 119.555 4.345 RESID 439 (C): HA 4.600 4.600 4.787 -0.188 RESID 439 (C): CA 60.700 60.700 58.588 2.112 RESID 439 (C): H 7.870 7.870 8.271 -0.401 RESID 440 (G): N 113.300 113.300 112.018 1.282 RESID 440 (G): CA 45.400 45.400 45.216 0.184 RESID 440 (G): H 9.070 9.070 8.207 0.863 RESID 441 (V): N 123.400 123.400 124.011 -0.611 RESID 441 (V): HA 4.110 4.110 4.454 -0.344 RESID 441 (V): CA 65.500 65.500 60.541 4.959 RESID 441 (V): H 8.230 8.230 8.889 -0.659 RESID 442 (R): N 126.100 126.100 122.319 3.781 RESID 442 (R): HA 5.650 5.650 5.485 0.165 RESID 442 (R): CA 54.300 54.300 54.594 -0.294 RESID 442 (R): H 8.340 8.340 8.396 -0.056 RESID 443 (K): N 120.700 120.700 117.887 2.813 RESID 443 (K): HA 5.110 5.110 5.113 -0.003 RESID 443 (K): CA 54.000 54.000 54.967 -0.967 RESID 443 (K): H 9.340 9.340 8.728 0.612 RESID 444 (H): N 122.000 122.000 117.487 4.513 RESID 444 (H): HA 5.700 5.700 5.001 0.699 RESID 444 (H): CA 51.000 51.000 54.158 -3.158 RESID 444 (H): H 8.860 8.860 8.251 0.609 RESID 445 (V): N 121.200 121.200 121.950 -0.750 RESID 445 (V): HA 4.810 4.810 5.263 -0.453 RESID 445 (V): CA 61.600 61.600 60.269 1.331 RESID 445 (V): H 8.560 8.560 8.816 -0.256 RESID 446 (E): N 125.100 125.100 125.108 -0.008 RESID 446 (E): HA 4.910 4.910 4.757 0.153 RESID 446 (E): CA 54.400 54.400 54.586 -0.186 RESID 446 (E): H 8.680 8.680 8.061 0.619 RESID 447 (R): N 122.400 122.400 123.624 -1.224 RESID 447 (R): HA 4.690 4.690 4.112 0.578 RESID 447 (R): CA 55.400 55.400 56.889 -1.490 RESID 447 (R): H 8.660 8.660 8.826 -0.166 RESID 448 (A): N 125.000 125.000 123.468 1.532 RESID 448 (A): HA 4.220 4.220 4.231 -0.011 RESID 448 (A): CA 52.300 52.300 51.095 1.205 RESID 448 (A): H 8.100 8.100 7.660 0.440 RESID 449 (A): N 123.700 123.700 125.456 -1.756 RESID 449 (A): HA 4.220 4.220 3.847 0.373 RESID 449 (A): CA 55.200 55.200 54.593 0.607 RESID 449 (A): H 8.550 8.550 8.602 -0.052 RESID 450 (T): N 102.500 102.500 106.351 -3.851 RESID 450 (T): HA 4.340 4.340 4.305 0.035 RESID 450 (T): CA 61.300 61.300 63.293 -1.993 RESID 450 (T): H 7.600 7.600 7.786 -0.186 RESID 451 (D): N 118.200 118.200 121.677 -3.477 RESID 451 (D): HA 4.910 4.910 4.976 -0.066 RESID 451 (D): CA 52.000 52.000 51.821 0.179 RESID 451 (D): H 7.060 7.060 7.982 -0.922 RESID 452 (P): HA 4.300 4.300 4.169 0.131 RESID 452 (P): CA 64.000 64.000 64.324 -0.324 RESID 453 (K): N 117.000 117.000 116.912 0.088 RESID 453 (K): HA 4.160 4.160 4.220 -0.060 RESID 453 (K): CA 56.700 56.700 57.151 -0.451 RESID 453 (K): H 7.880 7.880 8.364 -0.484 RESID 454 (A): N 124.700 124.700 121.967 2.733 RESID 454 (A): HA 4.570 4.570 4.517 0.053 RESID 454 (A): CA 51.200 51.200 51.301 -0.101 RESID 454 (A): H 8.060 8.060 7.407 0.653 RESID 455 (V): N 119.700 119.700 121.287 -1.587 RESID 455 (V): HA 4.370 4.370 4.261 0.109 RESID 455 (V): CA 61.400 61.400 60.803 0.597 RESID 455 (V): H 8.190 8.190 8.297 -0.107 RESID 456 (V): N 129.400 129.400 122.642 6.758 RESID 456 (V): HA 4.310 4.310 4.603 -0.293 RESID 456 (V): CA 61.900 61.900 60.335 1.565 RESID 456 (V): H 9.220 9.220 8.117 1.103 RESID 457 (T): N 125.000 125.000 122.102 2.898 RESID 457 (T): HA 5.160 5.160 5.454 -0.294 RESID 457 (T): CA 61.100 61.100 60.706 0.394 RESID 457 (T): H 8.560 8.560 8.321 0.239 RESID 458 (T): N 120.600 120.600 122.773 -2.173 RESID 458 (T): HA 4.550 4.550 4.521 0.029 RESID 458 (T): CA 60.600 60.600 61.252 -0.652 RESID 458 (T): H 8.560 8.560 8.521 0.039 RESID 459 (Y): N 122.500 122.500 125.856 -3.356 RESID 459 (Y): HA 4.940 4.940 4.684 0.256 RESID 459 (Y): CA 57.800 57.800 57.854 -0.054 RESID 459 (Y): H 8.870 8.870 8.871 -0.001 RESID 460 (E): N 123.200 123.200 125.423 -2.223 RESID 460 (E): HA 4.630 4.630 4.653 -0.023 RESID 460 (E): CA 55.600 55.600 55.494 0.106 RESID 460 (E): H 9.150 9.150 8.825 0.325 RESID 461 (G): N 112.700 112.700 111.879 0.821 RESID 461 (G): CA 43.900 43.900 44.305 -0.405 RESID 461 (G): H 8.330 8.330 8.203 0.127 RESID 462 (K): N 118.300 118.300 122.060 -3.760 RESID 462 (K): HA 4.490 4.490 4.298 0.192 RESID 462 (K): CA 54.000 54.000 55.376 -1.376 RESID 462 (K): H 8.050 8.050 8.242 -0.192 RESID 463 (H): N 123.900 123.900 118.210 5.690 RESID 463 (H): HA 4.600 4.600 4.468 0.132 RESID 463 (H): CA 57.200 57.200 56.001 1.199 RESID 463 (H): H 8.470 8.470 8.359 0.111 RESID 464 (N): N 124.400 124.400 121.172 3.228 RESID 464 (N): HA 4.950 4.950 4.639 0.311 RESID 464 (N): CA 51.500 51.500 53.896 -2.396 RESID 464 (N): H 8.360 8.360 8.629 -0.269 RESID 465 (H): N 112.100 112.100 114.994 -2.894 RESID 465 (H): HA 4.870 4.870 4.834 0.036 RESID 465 (H): CA 52.900 52.900 54.600 -1.700 RESID 465 (H): H 6.830 6.830 7.272 -0.442 RESID 466 (D): N 120.300 120.300 120.933 -0.633 RESID 466 (D): HA 4.620 4.620 4.474 0.146 RESID 466 (D): CA 54.000 54.000 56.647 -2.647 RESID 466 (D): H 8.780 8.780 8.753 0.027 RESID 467 (L): N 124.200 124.200 119.879 4.321 RESID 467 (L): HA 4.040 4.040 4.710 -0.670 RESID 467 (L): CA 54.100 54.100 54.412 -0.312 RESID 467 (L): H 8.530 8.530 7.926 0.604 RESID 468 (P): HA 4.350 4.350 4.668 -0.318 RESID 468 (P): CA 63.300 63.300 62.423 0.877 N HA C CA CB H RESID 409 (D): 2.448 0.078 ----- -0.562 ----- -0.368 RESID 410 (D): ----- -0.264 ----- -0.539 ----- -0.007 RESID 411 (G): 1.249 ----- ----- 0.569 ----- 0.598 RESID 412 (Y): 1.150 -0.094 ----- 0.131 ----- 0.262 RESID 413 (R): 4.603 0.466 ----- -1.472 ----- 0.353 RESID 414 (W): -3.033 0.039 ----- 0.309 ----- -0.640 RESID 415 (R): -0.611 0.395 ----- 0.129 ----- 0.208 RESID 416 (K): 4.985 0.819 ----- -0.150 ----- 2.031 RESID 417 (Y): -5.644 0.590 ----- -0.487 ----- 0.242 RESID 418 (G): -6.639 ----- ----- 1.139 ----- -1.425 RESID 419 (Q): 2.373 0.731 ----- 0.713 ----- 0.623 RESID 420 (K): -3.433 0.134 ----- -1.958 ----- 1.005 RESID 421 (V): 1.779 -0.046 ----- 3.276 ----- 0.114 RESID 422 (V): 5.773 -0.004 ----- 0.520 ----- 1.425 RESID 423 (K): -1.727 -0.266 ----- 1.385 ----- 0.173 RESID 424 (G): 4.203 ----- ----- -0.992 ----- -0.106 RESID 425 (N): 3.486 0.082 ----- -1.418 ----- -0.118 RESID 426 (P): ----- 0.032 ----- -1.128 ----- ----- RESID 427 (Y): 2.108 0.248 ----- 0.053 ----- 0.176 RESID 428 (P): ----- -0.557 ----- 0.889 ----- ----- RESID 429 (R): 0.957 0.337 ----- -1.079 ----- 0.217 RESID 430 (S): 7.460 0.325 ----- 1.870 ----- 0.634 RESID 431 (Y): -0.342 -0.342 ----- 1.448 ----- -0.576 RESID 432 (Y): -4.763 0.707 ----- -0.935 ----- 0.997 RESID 433 (K): -2.380 0.382 ----- -0.432 ----- 1.402 RESID 434 (C): 3.043 -1.166 ----- 3.711 ----- -0.757 RESID 435 (T): -1.957 -0.842 ----- 1.727 ----- -0.017 RESID 436 (T): 12.357 -0.193 ----- 1.887 ----- 0.947 RESID 437 (P): ----- 0.062 ----- ----- ----- ----- RESID 438 (G): 9.898 ----- ----- 1.202 ----- 0.652 RESID 439 (C): 4.345 -0.188 ----- 2.112 ----- -0.401 RESID 440 (G): 1.282 ----- ----- 0.184 ----- 0.863 RESID 441 (V): -0.611 -0.344 ----- 4.959 ----- -0.659 RESID 442 (R): 3.781 0.165 ----- -0.294 ----- -0.056 RESID 443 (K): 2.813 -0.003 ----- -0.967 ----- 0.612 RESID 444 (H): 4.513 0.699 ----- -3.158 ----- 0.609 RESID 445 (V): -0.750 -0.453 ----- 1.331 ----- -0.256 RESID 446 (E): -0.008 0.153 ----- -0.186 ----- 0.619 RESID 447 (R): -1.224 0.578 ----- -1.490 ----- -0.166 RESID 448 (A): 1.532 -0.011 ----- 1.205 ----- 0.440 RESID 449 (A): -1.756 0.373 ----- 0.607 ----- -0.052 RESID 450 (T): -3.851 0.035 ----- -1.993 ----- -0.186 RESID 451 (D): -3.477 -0.066 ----- 0.179 ----- -0.922 RESID 452 (P): ----- 0.131 ----- -0.324 ----- ----- RESID 453 (K): 0.088 -0.060 ----- -0.451 ----- -0.484 RESID 454 (A): 2.733 0.053 ----- -0.101 ----- 0.653 RESID 455 (V): -1.587 0.109 ----- 0.597 ----- -0.107 RESID 456 (V): 6.758 -0.293 ----- 1.565 ----- 1.103 RESID 457 (T): 2.898 -0.294 ----- 0.394 ----- 0.239 RESID 458 (T): -2.173 0.029 ----- -0.652 ----- 0.039 RESID 459 (Y): -3.356 0.256 ----- -0.054 ----- -0.001 RESID 460 (E): -2.223 -0.023 ----- 0.106 ----- 0.325 RESID 461 (G): 0.821 ----- ----- -0.405 ----- 0.127 RESID 462 (K): -3.760 0.192 ----- -1.376 ----- -0.192 RESID 463 (H): 5.690 0.132 ----- 1.199 ----- 0.111 RESID 464 (N): 3.228 0.311 ----- -2.396 ----- -0.269 RESID 465 (H): -2.894 0.036 ----- -1.700 ----- -0.442 RESID 466 (D): -0.633 0.146 ----- -2.647 ----- 0.027 RESID 467 (L): 4.321 -0.670 ----- -0.312 ----- 0.604 RESID 468 (P): ----- -0.318 ----- 0.877 ----- ----- DATA CS_STAT_INFO N RMS: 3.941 ppm Count: 55 Average Difference: -1.024 +/- 3.841 ppm DATA CS_STAT_INFO HA RMS: 0.378 ppm Count: 65 Average Difference: -0.051 +/- 0.378 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.474 ppm Count: 60 Average Difference: -0.115 +/- 1.482 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.640 ppm Count: 56 Average Difference: -0.184 +/- 0.618 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 408 (L): N 122.600 122.600 121.203 1.397 RESID 408 (L): HA 4.260 4.260 4.050 0.210 RESID 408 (L): CA 55.000 55.000 55.621 -0.621 RESID 408 (L): H 8.090 8.090 8.379 -0.289 RESID 409 (D): N 122.500 122.500 119.052 3.448 RESID 409 (D): HA 4.640 4.640 4.948 -0.308 RESID 409 (D): CA 55.100 55.100 53.847 1.253 RESID 409 (D): H 8.140 8.140 8.344 -0.204 RESID 410 (D): HA 4.500 4.500 4.463 0.037 RESID 410 (D): CA 53.200 53.200 54.305 -1.105 RESID 410 (D): H 8.570 8.570 8.454 0.116 RESID 411 (G): N 108.400 108.400 104.267 4.133 RESID 411 (G): CA 45.300 45.300 44.563 0.737 RESID 411 (G): H 8.520 8.520 8.057 0.463 RESID 412 (Y): N 118.600 118.600 119.463 -0.863 RESID 412 (Y): HA 4.350 4.350 4.640 -0.290 RESID 412 (Y): CA 58.000 58.000 56.252 1.748 RESID 412 (Y): H 8.160 8.160 8.319 -0.159 RESID 413 (R): N 121.100 121.100 120.375 0.725 RESID 413 (R): HA 4.780 4.780 4.663 0.117 RESID 413 (R): CA 55.100 55.100 55.297 -0.197 RESID 413 (R): H 8.750 8.750 8.530 0.221 RESID 414 (W): N 120.600 120.600 124.714 -4.114 RESID 414 (W): HA 5.580 5.580 5.211 0.369 RESID 414 (W): CA 56.100 56.100 56.337 -0.237 RESID 414 (W): H 8.250 8.250 8.781 -0.531 RESID 415 (R): N 122.900 122.900 124.030 -1.130 RESID 415 (R): HA 5.280 5.280 4.837 0.443 RESID 415 (R): CA 54.600 54.600 54.645 -0.045 RESID 415 (R): H 9.450 9.450 8.481 0.969 RESID 416 (K): N 134.700 134.700 127.626 7.074 RESID 416 (K): HA 4.360 4.360 3.730 0.630 RESID 416 (K): CA 57.000 57.000 57.328 -0.328 RESID 416 (K): H 11.120 11.120 8.696 2.424 RESID 417 (Y): N 118.600 118.600 119.429 -0.829 RESID 417 (Y): HA 5.260 5.260 4.375 0.885 RESID 417 (Y): CA 56.000 56.000 57.826 -1.826 RESID 417 (Y): H 8.900 8.900 7.921 0.979 RESID 418 (G): N 105.300 105.300 110.043 -4.743 RESID 418 (G): CA 45.900 45.900 44.819 1.081 RESID 418 (G): H 6.990 6.990 8.507 -1.517 RESID 419 (Q): N 122.600 122.600 120.546 2.054 RESID 419 (Q): HA 5.480 5.480 4.518 0.962 RESID 419 (Q): CA 56.600 56.600 55.299 1.301 RESID 419 (Q): H 9.000 9.000 8.305 0.695 RESID 420 (K): N 123.000 123.000 127.536 -4.536 RESID 420 (K): HA 4.900 4.900 4.596 0.304 RESID 420 (K): CA 52.800 52.800 54.983 -2.183 RESID 420 (K): H 9.140 9.140 8.232 0.908 RESID 421 (V): N 122.800 122.800 122.880 -0.080 RESID 421 (V): HA 4.280 4.280 4.483 -0.203 RESID 421 (V): CA 63.100 63.100 60.198 2.902 RESID 421 (V): H 8.550 8.550 8.268 0.282 RESID 422 (V): N 128.600 128.600 123.924 4.676 RESID 422 (V): HA 4.570 4.570 4.610 -0.040 RESID 422 (V): CA 60.200 60.200 59.855 0.345 RESID 422 (V): H 9.500 9.500 8.534 0.966 RESID 423 (K): N 123.800 123.800 125.753 -1.953 RESID 423 (K): HA 3.940 3.940 4.254 -0.314 RESID 423 (K): CA 58.300 58.300 56.959 1.341 RESID 423 (K): H 8.880 8.880 8.586 0.294 RESID 424 (G): N 110.800 110.800 106.176 4.624 RESID 424 (G): CA 45.300 45.300 45.963 -0.663 RESID 424 (G): H 8.600 8.600 8.607 -0.007 RESID 425 (N): N 119.800 119.800 116.902 2.898 RESID 425 (N): HA 5.140 5.140 5.106 0.034 RESID 425 (N): CA 50.100 50.100 51.793 -1.693 RESID 425 (N): H 7.600 7.600 7.863 -0.263 RESID 426 (P): HA 4.300 4.300 4.174 0.126 RESID 426 (P): CA 63.400 63.400 64.340 -0.940 RESID 427 (Y): N 121.100 121.100 119.500 1.600 RESID 427 (Y): HA 4.890 4.890 4.635 0.255 RESID 427 (Y): CA 55.100 55.100 55.465 -0.365 RESID 427 (Y): H 8.120 8.120 8.028 0.092 RESID 428 (P): HA 4.420 4.420 4.979 -0.559 RESID 428 (P): CA 63.300 63.300 62.308 0.992 RESID 429 (R): N 124.900 124.900 124.024 0.876 RESID 429 (R): HA 4.680 4.680 4.252 0.428 RESID 429 (R): CA 55.000 55.000 56.627 -1.627 RESID 429 (R): H 9.280 9.280 8.899 0.381 RESID 430 (S): N 122.200 122.200 119.111 3.089 RESID 430 (S): HA 4.960 4.960 4.778 0.182 RESID 430 (S): CA 59.300 59.300 57.501 1.799 RESID 430 (S): H 9.100 9.100 8.397 0.703 RESID 431 (Y): N 122.100 122.100 124.179 -2.079 RESID 431 (Y): HA 4.660 4.660 4.793 -0.133 RESID 431 (Y): CA 57.400 57.400 58.225 -0.825 RESID 431 (Y): H 7.590 7.590 7.966 -0.376 RESID 432 (Y): N 120.300 120.300 115.321 4.979 RESID 432 (Y): HA 5.720 5.720 5.206 0.514 RESID 432 (Y): CA 57.100 57.100 58.050 -0.950 RESID 432 (Y): H 9.370 9.370 8.590 0.780 RESID 433 (K): N 121.500 121.500 123.686 -2.186 RESID 433 (K): HA 5.830 5.830 5.483 0.347 RESID 433 (K): CA 54.200 54.200 54.741 -0.541 RESID 433 (K): H 9.960 9.960 8.599 1.361 RESID 434 (C): N 128.700 128.700 126.228 2.472 RESID 434 (C): HA 4.200 4.200 5.275 -1.075 RESID 434 (C): CA 60.300 60.300 56.911 3.389 RESID 434 (C): H 8.440 8.440 9.273 -0.833 RESID 435 (T): N 118.000 118.000 121.217 -3.217 RESID 435 (T): HA 4.270 4.270 4.781 -0.511 RESID 435 (T): CA 62.800 62.800 61.133 1.667 RESID 435 (T): H 8.200 8.200 7.987 0.213 RESID 436 (T): N 127.500 127.500 112.442 15.058 RESID 436 (T): HA 4.230 4.230 4.380 -0.150 RESID 436 (T): CA 63.300 63.300 60.424 2.876 RESID 436 (T): H 8.880 8.880 7.788 1.092 RESID 437 (P): HA 4.270 4.270 4.144 0.126 RESID 438 (G): N 112.800 112.800 109.026 3.774 RESID 438 (G): CA 45.400 45.400 44.622 0.778 RESID 438 (G): H 8.870 8.870 8.305 0.565 RESID 439 (C): N 123.900 123.900 119.374 4.526 RESID 439 (C): HA 4.600 4.600 4.865 -0.265 RESID 439 (C): CA 60.700 60.700 58.218 2.482 RESID 439 (C): H 7.870 7.870 8.409 -0.539 RESID 440 (G): N 113.300 113.300 113.990 -0.690 RESID 440 (G): CA 45.400 45.400 45.460 -0.060 RESID 440 (G): H 9.070 9.070 8.346 0.724 RESID 441 (V): N 123.400 123.400 123.925 -0.525 RESID 441 (V): HA 4.110 4.110 4.420 -0.310 RESID 441 (V): CA 65.500 65.500 60.593 4.907 RESID 441 (V): H 8.230 8.230 8.152 0.078 RESID 442 (R): N 126.100 126.100 122.278 3.822 RESID 442 (R): HA 5.650 5.650 5.642 0.008 RESID 442 (R): CA 54.300 54.300 54.017 0.282 RESID 442 (R): H 8.340 8.340 8.389 -0.049 RESID 443 (K): N 120.700 120.700 121.844 -1.144 RESID 443 (K): HA 5.110 5.110 5.038 0.072 RESID 443 (K): CA 54.000 54.000 54.385 -0.385 RESID 443 (K): H 9.340 9.340 9.246 0.094 RESID 444 (H): N 122.000 122.000 121.184 0.816 RESID 444 (H): HA 5.700 5.700 4.699 1.001 RESID 444 (H): CA 51.000 51.000 54.843 -3.843 RESID 444 (H): H 8.860 8.860 8.685 0.175 RESID 445 (V): N 121.200 121.200 123.665 -2.465 RESID 445 (V): HA 4.810 4.810 5.215 -0.405 RESID 445 (V): CA 61.600 61.600 60.156 1.444 RESID 445 (V): H 8.560 8.560 8.164 0.396 RESID 446 (E): N 125.100 125.100 126.336 -1.236 RESID 446 (E): HA 4.910 4.910 4.725 0.185 RESID 446 (E): CA 54.400 54.400 54.229 0.171 RESID 446 (E): H 8.680 8.680 8.244 0.436 RESID 447 (R): N 122.400 122.400 121.890 0.510 RESID 447 (R): HA 4.690 4.690 5.151 -0.461 RESID 447 (R): CA 55.400 55.400 55.280 0.120 RESID 447 (R): H 8.660 8.660 8.509 0.151 RESID 448 (A): N 125.000 125.000 122.356 2.644 RESID 448 (A): HA 4.220 4.220 4.394 -0.174 RESID 448 (A): CA 52.300 52.300 50.407 1.893 RESID 448 (A): H 8.100 8.100 8.413 -0.313 RESID 449 (A): N 123.700 123.700 125.956 -2.256 RESID 449 (A): HA 4.220 4.220 3.997 0.223 RESID 449 (A): CA 55.200 55.200 54.213 0.987 RESID 449 (A): H 8.550 8.550 8.705 -0.155 RESID 450 (T): N 102.500 102.500 106.400 -3.900 RESID 450 (T): HA 4.340 4.340 4.412 -0.072 RESID 450 (T): CA 61.300 61.300 61.197 0.103 RESID 450 (T): H 7.600 7.600 7.503 0.097 RESID 451 (D): N 118.200 118.200 120.991 -2.791 RESID 451 (D): HA 4.910 4.910 4.864 0.046 RESID 451 (D): CA 52.000 52.000 53.690 -1.690 RESID 451 (D): H 7.060 7.060 7.763 -0.703 RESID 452 (P): HA 4.300 4.300 4.342 -0.042 RESID 452 (P): CA 64.000 64.000 64.289 -0.289 RESID 453 (K): N 117.000 117.000 114.276 2.724 RESID 453 (K): HA 4.160 4.160 4.538 -0.378 RESID 453 (K): CA 56.700 56.700 54.861 1.839 RESID 453 (K): H 7.880 7.880 7.991 -0.111 RESID 454 (A): N 124.700 124.700 124.967 -0.267 RESID 454 (A): HA 4.570 4.570 4.610 -0.040 RESID 454 (A): CA 51.200 51.200 51.346 -0.146 RESID 454 (A): H 8.060 8.060 7.838 0.222 RESID 455 (V): N 119.700 119.700 124.446 -4.746 RESID 455 (V): HA 4.370 4.370 5.039 -0.669 RESID 455 (V): CA 61.400 61.400 60.798 0.602 RESID 455 (V): H 8.190 8.190 8.264 -0.074 RESID 456 (V): N 129.400 129.400 122.355 7.045 RESID 456 (V): HA 4.310 4.310 4.590 -0.280 RESID 456 (V): CA 61.900 61.900 60.252 1.648 RESID 456 (V): H 9.220 9.220 9.098 0.122 RESID 457 (T): N 125.000 125.000 120.444 4.556 RESID 457 (T): HA 5.160 5.160 5.460 -0.300 RESID 457 (T): CA 61.100 61.100 60.777 0.323 RESID 457 (T): H 8.560 8.560 8.271 0.289 RESID 458 (T): N 120.600 120.600 121.721 -1.121 RESID 458 (T): HA 4.550 4.550 4.604 -0.054 RESID 458 (T): CA 60.600 60.600 61.655 -1.055 RESID 458 (T): H 8.560 8.560 8.724 -0.164 RESID 459 (Y): N 122.500 122.500 124.401 -1.901 RESID 459 (Y): HA 4.940 4.940 4.856 0.084 RESID 459 (Y): CA 57.800 57.800 57.464 0.336 RESID 459 (Y): H 8.870 8.870 8.738 0.132 RESID 460 (E): N 123.200 123.200 124.770 -1.570 RESID 460 (E): HA 4.630 4.630 4.725 -0.095 RESID 460 (E): CA 55.600 55.600 55.577 0.023 RESID 460 (E): H 9.150 9.150 8.566 0.584 RESID 461 (G): N 112.700 112.700 111.509 1.191 RESID 461 (G): CA 43.900 43.900 44.519 -0.619 RESID 461 (G): H 8.330 8.330 8.233 0.097 RESID 462 (K): N 118.300 118.300 119.730 -1.430 RESID 462 (K): HA 4.490 4.490 4.407 0.083 RESID 462 (K): CA 54.000 54.000 55.193 -1.193 RESID 462 (K): H 8.050 8.050 8.191 -0.141 RESID 463 (H): N 123.900 123.900 118.557 5.343 RESID 463 (H): HA 4.600 4.600 4.565 0.035 RESID 463 (H): CA 57.200 57.200 56.020 1.179 RESID 463 (H): H 8.470 8.470 8.338 0.132 RESID 464 (N): N 124.400 124.400 124.203 0.197 RESID 464 (N): HA 4.950 4.950 4.795 0.155 RESID 464 (N): CA 51.500 51.500 52.359 -0.859 RESID 464 (N): H 8.360 8.360 8.879 -0.519 RESID 465 (H): N 112.100 112.100 116.870 -4.770 RESID 465 (H): HA 4.870 4.870 4.695 0.175 RESID 465 (H): CA 52.900 52.900 55.503 -2.603 RESID 465 (H): H 6.830 6.830 7.238 -0.408 RESID 466 (D): N 120.300 120.300 120.556 -0.256 RESID 466 (D): HA 4.620 4.620 4.561 0.059 RESID 466 (D): CA 54.000 54.000 55.851 -1.851 RESID 466 (D): H 8.780 8.780 8.432 0.348 RESID 467 (L): N 124.200 124.200 119.379 4.821 RESID 467 (L): HA 4.040 4.040 4.832 -0.792 RESID 467 (L): CA 54.100 54.100 54.269 -0.169 RESID 467 (L): H 8.530 8.530 7.963 0.567 RESID 468 (P): HA 4.350 4.350 4.611 -0.261 RESID 468 (P): CA 63.300 63.300 63.004 0.296 N HA C CA CB H RESID 409 (D): 3.448 -0.308 ----- 1.253 ----- -0.204 RESID 410 (D): ----- 0.037 ----- -1.105 ----- 0.116 RESID 411 (G): 4.133 ----- ----- 0.737 ----- 0.463 RESID 412 (Y): -0.863 -0.290 ----- 1.748 ----- -0.159 RESID 413 (R): 0.725 0.117 ----- -0.197 ----- 0.221 RESID 414 (W): -4.114 0.369 ----- -0.237 ----- -0.531 RESID 415 (R): -1.130 0.443 ----- -0.045 ----- 0.969 RESID 416 (K): 7.074 0.630 ----- -0.328 ----- 2.424 RESID 417 (Y): -0.829 0.885 ----- -1.826 ----- 0.979 RESID 418 (G): -4.743 ----- ----- 1.081 ----- -1.517 RESID 419 (Q): 2.054 0.962 ----- 1.301 ----- 0.695 RESID 420 (K): -4.536 0.304 ----- -2.183 ----- 0.908 RESID 421 (V): -0.080 -0.203 ----- 2.902 ----- 0.282 RESID 422 (V): 4.676 -0.040 ----- 0.345 ----- 0.966 RESID 423 (K): -1.953 -0.314 ----- 1.341 ----- 0.294 RESID 424 (G): 4.624 ----- ----- -0.663 ----- -0.007 RESID 425 (N): 2.898 0.034 ----- -1.693 ----- -0.263 RESID 426 (P): ----- 0.126 ----- -0.940 ----- ----- RESID 427 (Y): 1.600 0.255 ----- -0.365 ----- 0.092 RESID 428 (P): ----- -0.559 ----- 0.992 ----- ----- RESID 429 (R): 0.876 0.428 ----- -1.627 ----- 0.381 RESID 430 (S): 3.089 0.182 ----- 1.799 ----- 0.703 RESID 431 (Y): -2.079 -0.133 ----- -0.825 ----- -0.376 RESID 432 (Y): 4.979 0.514 ----- -0.950 ----- 0.780 RESID 433 (K): -2.186 0.347 ----- -0.541 ----- 1.361 RESID 434 (C): 2.472 -1.075 ----- 3.389 ----- -0.833 RESID 435 (T): -3.217 -0.511 ----- 1.667 ----- 0.213 RESID 436 (T): 15.058 -0.150 ----- 2.876 ----- 1.092 RESID 437 (P): ----- 0.126 ----- ----- ----- ----- RESID 438 (G): 3.774 ----- ----- 0.778 ----- 0.565 RESID 439 (C): 4.526 -0.265 ----- 2.482 ----- -0.539 RESID 440 (G): -0.690 ----- ----- -0.060 ----- 0.724 RESID 441 (V): -0.525 -0.310 ----- 4.907 ----- 0.078 RESID 442 (R): 3.822 0.008 ----- 0.282 ----- -0.049 RESID 443 (K): -1.144 0.072 ----- -0.385 ----- 0.094 RESID 444 (H): 0.816 1.001 ----- -3.843 ----- 0.175 RESID 445 (V): -2.465 -0.405 ----- 1.444 ----- 0.396 RESID 446 (E): -1.236 0.185 ----- 0.171 ----- 0.436 RESID 447 (R): 0.510 -0.461 ----- 0.120 ----- 0.151 RESID 448 (A): 2.644 -0.174 ----- 1.893 ----- -0.313 RESID 449 (A): -2.256 0.223 ----- 0.987 ----- -0.155 RESID 450 (T): -3.900 -0.072 ----- 0.103 ----- 0.097 RESID 451 (D): -2.791 0.046 ----- -1.690 ----- -0.703 RESID 452 (P): ----- -0.042 ----- -0.289 ----- ----- RESID 453 (K): 2.724 -0.378 ----- 1.839 ----- -0.111 RESID 454 (A): -0.267 -0.040 ----- -0.146 ----- 0.222 RESID 455 (V): -4.746 -0.669 ----- 0.602 ----- -0.074 RESID 456 (V): 7.045 -0.280 ----- 1.648 ----- 0.122 RESID 457 (T): 4.556 -0.300 ----- 0.323 ----- 0.289 RESID 458 (T): -1.121 -0.054 ----- -1.055 ----- -0.164 RESID 459 (Y): -1.901 0.084 ----- 0.336 ----- 0.132 RESID 460 (E): -1.570 -0.095 ----- 0.023 ----- 0.584 RESID 461 (G): 1.191 ----- ----- -0.619 ----- 0.097 RESID 462 (K): -1.430 0.083 ----- -1.193 ----- -0.141 RESID 463 (H): 5.343 0.035 ----- 1.179 ----- 0.132 RESID 464 (N): 0.197 0.155 ----- -0.859 ----- -0.519 RESID 465 (H): -4.770 0.175 ----- -2.603 ----- -0.408 RESID 466 (D): -0.256 0.059 ----- -1.851 ----- 0.348 RESID 467 (L): 4.821 -0.792 ----- -0.169 ----- 0.567 RESID 468 (P): ----- -0.261 ----- 0.296 ----- ----- DATA CS_STAT_INFO N RMS: 3.753 ppm Count: 55 Average Difference: -0.805 +/- 3.699 ppm DATA CS_STAT_INFO HA RMS: 0.394 ppm Count: 65 Average Difference: -0.027 +/- 0.396 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.535 ppm Count: 60 Average Difference: -0.199 +/- 1.535 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.628 ppm Count: 56 Average Difference: -0.193 +/- 0.603 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 408 (L): N 122.600 122.600 117.922 4.678 RESID 408 (L): HA 4.260 4.260 4.744 -0.484 RESID 408 (L): CA 55.000 55.000 55.153 -0.153 RESID 408 (L): H 8.090 8.090 8.407 -0.317 RESID 409 (D): N 122.500 122.500 117.054 5.446 RESID 409 (D): HA 4.640 4.640 4.792 -0.152 RESID 409 (D): CA 55.100 55.100 53.994 1.106 RESID 409 (D): H 8.140 8.140 7.908 0.232 RESID 410 (D): HA 4.500 4.500 4.566 -0.066 RESID 410 (D): CA 53.200 53.200 55.032 -1.832 RESID 410 (D): H 8.570 8.570 8.876 -0.306 RESID 411 (G): N 108.400 108.400 106.887 1.513 RESID 411 (G): CA 45.300 45.300 45.030 0.270 RESID 411 (G): H 8.520 8.520 7.929 0.591 RESID 412 (Y): N 118.600 118.600 116.580 2.020 RESID 412 (Y): HA 4.350 4.350 4.479 -0.129 RESID 412 (Y): CA 58.000 58.000 56.980 1.020 RESID 412 (Y): H 8.160 8.160 7.944 0.216 RESID 413 (R): N 121.100 121.100 121.737 -0.637 RESID 413 (R): HA 4.780 4.780 4.654 0.126 RESID 413 (R): CA 55.100 55.100 55.391 -0.291 RESID 413 (R): H 8.750 8.750 8.524 0.226 RESID 414 (W): N 120.600 120.600 125.581 -4.981 RESID 414 (W): HA 5.580 5.580 5.170 0.410 RESID 414 (W): CA 56.100 56.100 56.384 -0.284 RESID 414 (W): H 8.250 8.250 8.821 -0.571 RESID 415 (R): N 122.900 122.900 124.574 -1.674 RESID 415 (R): HA 5.280 5.280 4.852 0.428 RESID 415 (R): CA 54.600 54.600 54.693 -0.093 RESID 415 (R): H 9.450 9.450 8.847 0.603 RESID 416 (K): N 134.700 134.700 128.207 6.493 RESID 416 (K): HA 4.360 4.360 3.616 0.744 RESID 416 (K): CA 57.000 57.000 57.227 -0.227 RESID 416 (K): H 11.120 11.120 8.835 2.285 RESID 417 (Y): N 118.600 118.600 123.322 -4.722 RESID 417 (Y): HA 5.260 5.260 4.436 0.824 RESID 417 (Y): CA 56.000 56.000 57.858 -1.858 RESID 417 (Y): H 8.900 8.900 7.861 1.039 RESID 418 (G): N 105.300 105.300 110.363 -5.063 RESID 418 (G): CA 45.900 45.900 44.758 1.142 RESID 418 (G): H 6.990 6.990 8.549 -1.559 RESID 419 (Q): N 122.600 122.600 120.558 2.042 RESID 419 (Q): HA 5.480 5.480 4.428 1.052 RESID 419 (Q): CA 56.600 56.600 55.732 0.868 RESID 419 (Q): H 9.000 9.000 8.361 0.639 RESID 420 (K): N 123.000 123.000 125.935 -2.935 RESID 420 (K): HA 4.900 4.900 4.603 0.297 RESID 420 (K): CA 52.800 52.800 55.195 -2.395 RESID 420 (K): H 9.140 9.140 8.273 0.867 RESID 421 (V): N 122.800 122.800 121.014 1.786 RESID 421 (V): HA 4.280 4.280 4.295 -0.015 RESID 421 (V): CA 63.100 63.100 60.013 3.087 RESID 421 (V): H 8.550 8.550 8.257 0.293 RESID 422 (V): N 128.600 128.600 124.211 4.389 RESID 422 (V): HA 4.570 4.570 4.608 -0.038 RESID 422 (V): CA 60.200 60.200 59.918 0.282 RESID 422 (V): H 9.500 9.500 8.396 1.104 RESID 423 (K): N 123.800 123.800 126.253 -2.453 RESID 423 (K): HA 3.940 3.940 4.285 -0.345 RESID 423 (K): CA 58.300 58.300 56.472 1.828 RESID 423 (K): H 8.880 8.880 8.536 0.344 RESID 424 (G): N 110.800 110.800 106.560 4.240 RESID 424 (G): CA 45.300 45.300 46.135 -0.834 RESID 424 (G): H 8.600 8.600 8.666 -0.066 RESID 425 (N): N 119.800 119.800 116.697 3.103 RESID 425 (N): HA 5.140 5.140 5.099 0.041 RESID 425 (N): CA 50.100 50.100 51.930 -1.830 RESID 425 (N): H 7.600 7.600 7.807 -0.207 RESID 426 (P): HA 4.300 4.300 4.121 0.179 RESID 426 (P): CA 63.400 63.400 64.618 -1.218 RESID 427 (Y): N 121.100 121.100 117.489 3.611 RESID 427 (Y): HA 4.890 4.890 4.649 0.241 RESID 427 (Y): CA 55.100 55.100 55.056 0.044 RESID 427 (Y): H 8.120 8.120 7.927 0.193 RESID 428 (P): HA 4.420 4.420 4.687 -0.267 RESID 428 (P): CA 63.300 63.300 62.464 0.836 RESID 429 (R): N 124.900 124.900 124.605 0.295 RESID 429 (R): HA 4.680 4.680 4.324 0.356 RESID 429 (R): CA 55.000 55.000 55.972 -0.972 RESID 429 (R): H 9.280 9.280 8.756 0.524 RESID 430 (S): N 122.200 122.200 117.890 4.310 RESID 430 (S): HA 4.960 4.960 4.764 0.196 RESID 430 (S): CA 59.300 59.300 57.033 2.267 RESID 430 (S): H 9.100 9.100 8.101 0.999 RESID 431 (Y): N 122.100 122.100 123.941 -1.841 RESID 431 (Y): HA 4.660 4.660 4.726 -0.066 RESID 431 (Y): CA 57.400 57.400 57.297 0.103 RESID 431 (Y): H 7.590 7.590 8.097 -0.507 RESID 432 (Y): N 120.300 120.300 125.353 -5.053 RESID 432 (Y): HA 5.720 5.720 4.993 0.727 RESID 432 (Y): CA 57.100 57.100 57.907 -0.808 RESID 432 (Y): H 9.370 9.370 8.295 1.075 RESID 433 (K): N 121.500 121.500 123.963 -2.463 RESID 433 (K): HA 5.830 5.830 5.371 0.459 RESID 433 (K): CA 54.200 54.200 54.657 -0.458 RESID 433 (K): H 9.960 9.960 8.627 1.333 RESID 434 (C): N 128.700 128.700 126.251 2.449 RESID 434 (C): HA 4.200 4.200 5.143 -0.943 RESID 434 (C): CA 60.300 60.300 58.184 2.116 RESID 434 (C): H 8.440 8.440 9.160 -0.720 RESID 435 (T): N 118.000 118.000 123.278 -5.278 RESID 435 (T): HA 4.270 4.270 5.005 -0.735 RESID 435 (T): CA 62.800 62.800 60.448 2.352 RESID 435 (T): H 8.200 8.200 8.074 0.126 RESID 436 (T): N 127.500 127.500 118.752 8.748 RESID 436 (T): HA 4.230 4.230 4.306 -0.076 RESID 436 (T): CA 63.300 63.300 61.180 2.120 RESID 436 (T): H 8.880 8.880 7.894 0.986 RESID 437 (P): HA 4.270 4.270 4.200 0.070 RESID 438 (G): N 112.800 112.800 111.106 1.694 RESID 438 (G): CA 45.400 45.400 44.586 0.814 RESID 438 (G): H 8.870 8.870 8.483 0.387 RESID 439 (C): N 123.900 123.900 119.966 3.934 RESID 439 (C): HA 4.600 4.600 4.738 -0.138 RESID 439 (C): CA 60.700 60.700 57.779 2.921 RESID 439 (C): H 7.870 7.870 8.317 -0.447 RESID 440 (G): N 113.300 113.300 113.965 -0.665 RESID 440 (G): CA 45.400 45.400 45.421 -0.021 RESID 440 (G): H 9.070 9.070 8.482 0.588 RESID 441 (V): N 123.400 123.400 122.897 0.503 RESID 441 (V): HA 4.110 4.110 4.328 -0.218 RESID 441 (V): CA 65.500 65.500 60.075 5.425 RESID 441 (V): H 8.230 8.230 8.493 -0.263 RESID 442 (R): N 126.100 126.100 121.754 4.346 RESID 442 (R): HA 5.650 5.650 5.230 0.420 RESID 442 (R): CA 54.300 54.300 55.134 -0.834 RESID 442 (R): H 8.340 8.340 8.848 -0.508 RESID 443 (K): N 120.700 120.700 119.167 1.533 RESID 443 (K): HA 5.110 5.110 5.146 -0.036 RESID 443 (K): CA 54.000 54.000 54.879 -0.879 RESID 443 (K): H 9.340 9.340 8.860 0.480 RESID 444 (H): N 122.000 122.000 116.616 5.384 RESID 444 (H): HA 5.700 5.700 5.082 0.618 RESID 444 (H): CA 51.000 51.000 54.001 -3.001 RESID 444 (H): H 8.860 8.860 7.582 1.278 RESID 445 (V): N 121.200 121.200 123.602 -2.402 RESID 445 (V): HA 4.810 4.810 5.074 -0.264 RESID 445 (V): CA 61.600 61.600 60.898 0.702 RESID 445 (V): H 8.560 8.560 8.269 0.291 RESID 446 (E): N 125.100 125.100 126.039 -0.939 RESID 446 (E): HA 4.910 4.910 4.751 0.159 RESID 446 (E): CA 54.400 54.400 54.055 0.345 RESID 446 (E): H 8.680 8.680 8.803 -0.123 RESID 447 (R): N 122.400 122.400 121.248 1.152 RESID 447 (R): HA 4.690 4.690 4.966 -0.276 RESID 447 (R): CA 55.400 55.400 54.678 0.722 RESID 447 (R): H 8.660 8.660 8.623 0.037 RESID 448 (A): N 125.000 125.000 126.171 -1.171 RESID 448 (A): HA 4.220 4.220 4.306 -0.086 RESID 448 (A): CA 52.300 52.300 51.637 0.663 RESID 448 (A): H 8.100 8.100 8.538 -0.438 RESID 449 (A): N 123.700 123.700 125.447 -1.747 RESID 449 (A): HA 4.220 4.220 4.214 0.006 RESID 449 (A): CA 55.200 55.200 54.536 0.664 RESID 449 (A): H 8.550 8.550 8.771 -0.221 RESID 450 (T): N 102.500 102.500 105.299 -2.799 RESID 450 (T): HA 4.340 4.340 4.547 -0.207 RESID 450 (T): CA 61.300 61.300 61.398 -0.098 RESID 450 (T): H 7.600 7.600 7.746 -0.146 RESID 451 (D): N 118.200 118.200 121.625 -3.425 RESID 451 (D): HA 4.910 4.910 4.786 0.124 RESID 451 (D): CA 52.000 52.000 53.641 -1.641 RESID 451 (D): H 7.060 7.060 7.874 -0.814 RESID 452 (P): HA 4.300 4.300 3.899 0.401 RESID 452 (P): CA 64.000 64.000 64.652 -0.652 RESID 453 (K): N 117.000 117.000 115.355 1.645 RESID 453 (K): HA 4.160 4.160 4.274 -0.114 RESID 453 (K): CA 56.700 56.700 55.468 1.232 RESID 453 (K): H 7.880 7.880 8.182 -0.302 RESID 454 (A): N 124.700 124.700 124.241 0.459 RESID 454 (A): HA 4.570 4.570 4.453 0.117 RESID 454 (A): CA 51.200 51.200 51.531 -0.331 RESID 454 (A): H 8.060 8.060 7.987 0.073 RESID 455 (V): N 119.700 119.700 124.949 -5.249 RESID 455 (V): HA 4.370 4.370 5.131 -0.761 RESID 455 (V): CA 61.400 61.400 60.824 0.576 RESID 455 (V): H 8.190 8.190 8.359 -0.169 RESID 456 (V): N 129.400 129.400 123.819 5.581 RESID 456 (V): HA 4.310 4.310 4.521 -0.211 RESID 456 (V): CA 61.900 61.900 60.720 1.180 RESID 456 (V): H 9.220 9.220 9.131 0.089 RESID 457 (T): N 125.000 125.000 121.707 3.293 RESID 457 (T): HA 5.160 5.160 5.084 0.076 RESID 457 (T): CA 61.100 61.100 60.941 0.158 RESID 457 (T): H 8.560 8.560 8.270 0.290 RESID 458 (T): N 120.600 120.600 122.540 -1.940 RESID 458 (T): HA 4.550 4.550 4.447 0.103 RESID 458 (T): CA 60.600 60.600 61.261 -0.661 RESID 458 (T): H 8.560 8.560 8.029 0.531 RESID 459 (Y): N 122.500 122.500 126.042 -3.542 RESID 459 (Y): HA 4.940 4.940 4.731 0.209 RESID 459 (Y): CA 57.800 57.800 57.768 0.032 RESID 459 (Y): H 8.870 8.870 8.733 0.137 RESID 460 (E): N 123.200 123.200 125.282 -2.082 RESID 460 (E): HA 4.630 4.630 4.780 -0.150 RESID 460 (E): CA 55.600 55.600 55.962 -0.363 RESID 460 (E): H 9.150 9.150 8.796 0.354 RESID 461 (G): N 112.700 112.700 111.051 1.649 RESID 461 (G): CA 43.900 43.900 44.728 -0.828 RESID 461 (G): H 8.330 8.330 8.330 -0.000 RESID 462 (K): N 118.300 118.300 121.765 -3.465 RESID 462 (K): HA 4.490 4.490 4.551 -0.061 RESID 462 (K): CA 54.000 54.000 54.305 -0.305 RESID 462 (K): H 8.050 8.050 8.292 -0.242 RESID 463 (H): N 123.900 123.900 121.766 2.134 RESID 463 (H): HA 4.600 4.600 4.612 -0.012 RESID 463 (H): CA 57.200 57.200 56.438 0.762 RESID 463 (H): H 8.470 8.470 8.507 -0.037 RESID 464 (N): N 124.400 124.400 116.366 8.034 RESID 464 (N): HA 4.950 4.950 4.917 0.033 RESID 464 (N): CA 51.500 51.500 53.023 -1.523 RESID 464 (N): H 8.360 8.360 8.842 -0.482 RESID 465 (H): N 112.100 112.100 116.378 -4.278 RESID 465 (H): HA 4.870 4.870 4.706 0.164 RESID 465 (H): CA 52.900 52.900 56.060 -3.160 RESID 465 (H): H 6.830 6.830 7.722 -0.892 RESID 466 (D): N 120.300 120.300 118.257 2.043 RESID 466 (D): HA 4.620 4.620 4.535 0.085 RESID 466 (D): CA 54.000 54.000 54.304 -0.304 RESID 466 (D): H 8.780 8.780 8.129 0.651 RESID 467 (L): N 124.200 124.200 121.911 2.289 RESID 467 (L): HA 4.040 4.040 5.108 -1.068 RESID 467 (L): CA 54.100 54.100 54.034 0.066 RESID 467 (L): H 8.530 8.530 8.100 0.430 RESID 468 (P): HA 4.350 4.350 4.747 -0.397 RESID 468 (P): CA 63.300 63.300 62.337 0.964 N HA C CA CB H RESID 409 (D): 5.446 -0.152 ----- 1.106 ----- 0.232 RESID 410 (D): ----- -0.066 ----- -1.832 ----- -0.306 RESID 411 (G): 1.513 ----- ----- 0.270 ----- 0.591 RESID 412 (Y): 2.020 -0.129 ----- 1.020 ----- 0.216 RESID 413 (R): -0.637 0.126 ----- -0.291 ----- 0.226 RESID 414 (W): -4.981 0.410 ----- -0.284 ----- -0.571 RESID 415 (R): -1.674 0.428 ----- -0.093 ----- 0.603 RESID 416 (K): 6.493 0.744 ----- -0.227 ----- 2.285 RESID 417 (Y): -4.722 0.824 ----- -1.858 ----- 1.039 RESID 418 (G): -5.063 ----- ----- 1.142 ----- -1.559 RESID 419 (Q): 2.042 1.052 ----- 0.868 ----- 0.639 RESID 420 (K): -2.935 0.297 ----- -2.395 ----- 0.867 RESID 421 (V): 1.786 -0.015 ----- 3.087 ----- 0.293 RESID 422 (V): 4.389 -0.038 ----- 0.282 ----- 1.104 RESID 423 (K): -2.453 -0.345 ----- 1.828 ----- 0.344 RESID 424 (G): 4.240 ----- ----- -0.834 ----- -0.066 RESID 425 (N): 3.103 0.041 ----- -1.830 ----- -0.207 RESID 426 (P): ----- 0.179 ----- -1.218 ----- ----- RESID 427 (Y): 3.611 0.241 ----- 0.044 ----- 0.193 RESID 428 (P): ----- -0.267 ----- 0.836 ----- ----- RESID 429 (R): 0.295 0.356 ----- -0.972 ----- 0.524 RESID 430 (S): 4.310 0.196 ----- 2.267 ----- 0.999 RESID 431 (Y): -1.841 -0.066 ----- 0.103 ----- -0.507 RESID 432 (Y): -5.053 0.727 ----- -0.808 ----- 1.075 RESID 433 (K): -2.463 0.459 ----- -0.458 ----- 1.333 RESID 434 (C): 2.449 -0.943 ----- 2.116 ----- -0.720 RESID 435 (T): -5.278 -0.735 ----- 2.352 ----- 0.126 RESID 436 (T): 8.748 -0.076 ----- 2.120 ----- 0.986 RESID 437 (P): ----- 0.070 ----- ----- ----- ----- RESID 438 (G): 1.694 ----- ----- 0.814 ----- 0.387 RESID 439 (C): 3.934 -0.138 ----- 2.921 ----- -0.447 RESID 440 (G): -0.665 ----- ----- -0.021 ----- 0.588 RESID 441 (V): 0.503 -0.218 ----- 5.425 ----- -0.263 RESID 442 (R): 4.346 0.420 ----- -0.834 ----- -0.508 RESID 443 (K): 1.533 -0.036 ----- -0.879 ----- 0.480 RESID 444 (H): 5.384 0.618 ----- -3.001 ----- 1.278 RESID 445 (V): -2.402 -0.264 ----- 0.702 ----- 0.291 RESID 446 (E): -0.939 0.159 ----- 0.345 ----- -0.123 RESID 447 (R): 1.152 -0.276 ----- 0.722 ----- 0.037 RESID 448 (A): -1.171 -0.086 ----- 0.663 ----- -0.438 RESID 449 (A): -1.747 0.006 ----- 0.664 ----- -0.221 RESID 450 (T): -2.799 -0.207 ----- -0.098 ----- -0.146 RESID 451 (D): -3.425 0.124 ----- -1.641 ----- -0.814 RESID 452 (P): ----- 0.401 ----- -0.652 ----- ----- RESID 453 (K): 1.645 -0.114 ----- 1.232 ----- -0.302 RESID 454 (A): 0.459 0.117 ----- -0.331 ----- 0.073 RESID 455 (V): -5.249 -0.761 ----- 0.576 ----- -0.169 RESID 456 (V): 5.581 -0.211 ----- 1.180 ----- 0.089 RESID 457 (T): 3.293 0.076 ----- 0.158 ----- 0.290 RESID 458 (T): -1.940 0.103 ----- -0.661 ----- 0.531 RESID 459 (Y): -3.542 0.209 ----- 0.032 ----- 0.137 RESID 460 (E): -2.082 -0.150 ----- -0.363 ----- 0.354 RESID 461 (G): 1.649 ----- ----- -0.828 ----- -0.000 RESID 462 (K): -3.465 -0.061 ----- -0.305 ----- -0.242 RESID 463 (H): 2.134 -0.012 ----- 0.762 ----- -0.037 RESID 464 (N): 8.034 0.033 ----- -1.523 ----- -0.482 RESID 465 (H): -4.278 0.164 ----- -3.160 ----- -0.892 RESID 466 (D): 2.043 0.085 ----- -0.304 ----- 0.651 RESID 467 (L): 2.289 -1.068 ----- 0.066 ----- 0.430 RESID 468 (P): ----- -0.397 ----- 0.964 ----- ----- DATA CS_STAT_INFO N RMS: 3.638 ppm Count: 55 Average Difference: -0.545 +/- 3.630 ppm DATA CS_STAT_INFO HA RMS: 0.395 ppm Count: 65 Average Difference: -0.041 +/- 0.396 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.476 ppm Count: 60 Average Difference: -0.147 +/- 1.481 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.668 ppm Count: 56 Average Difference: -0.178 +/- 0.650 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 408 (L): N 122.600 122.600 126.127 -3.527 RESID 408 (L): HA 4.260 4.260 4.621 -0.361 RESID 408 (L): CA 55.000 55.000 54.838 0.162 RESID 408 (L): H 8.090 8.090 8.341 -0.251 RESID 409 (D): N 122.500 122.500 122.564 -0.064 RESID 409 (D): HA 4.640 4.640 4.460 0.180 RESID 409 (D): CA 55.100 55.100 55.638 -0.538 RESID 409 (D): H 8.140 8.140 8.549 -0.409 RESID 410 (D): HA 4.500 4.500 4.632 -0.132 RESID 410 (D): CA 53.200 53.200 53.994 -0.794 RESID 410 (D): H 8.570 8.570 8.441 0.129 RESID 411 (G): N 108.400 108.400 107.135 1.265 RESID 411 (G): CA 45.300 45.300 44.666 0.634 RESID 411 (G): H 8.520 8.520 8.012 0.508 RESID 412 (Y): N 118.600 118.600 116.939 1.661 RESID 412 (Y): HA 4.350 4.350 4.416 -0.066 RESID 412 (Y): CA 58.000 58.000 57.889 0.111 RESID 412 (Y): H 8.160 8.160 7.992 0.168 RESID 413 (R): N 121.100 121.100 121.985 -0.885 RESID 413 (R): HA 4.780 4.780 4.668 0.112 RESID 413 (R): CA 55.100 55.100 55.488 -0.388 RESID 413 (R): H 8.750 8.750 8.601 0.149 RESID 414 (W): N 120.600 120.600 125.286 -4.686 RESID 414 (W): HA 5.580 5.580 5.072 0.508 RESID 414 (W): CA 56.100 56.100 56.288 -0.188 RESID 414 (W): H 8.250 8.250 8.703 -0.453 RESID 415 (R): N 122.900 122.900 124.041 -1.141 RESID 415 (R): HA 5.280 5.280 4.868 0.412 RESID 415 (R): CA 54.600 54.600 54.673 -0.073 RESID 415 (R): H 9.450 9.450 8.469 0.981 RESID 416 (K): N 134.700 134.700 127.627 7.073 RESID 416 (K): HA 4.360 4.360 3.559 0.801 RESID 416 (K): CA 57.000 57.000 57.469 -0.469 RESID 416 (K): H 11.120 11.120 8.930 2.190 RESID 417 (Y): N 118.600 118.600 119.629 -1.029 RESID 417 (Y): HA 5.260 5.260 4.420 0.840 RESID 417 (Y): CA 56.000 56.000 57.405 -1.405 RESID 417 (Y): H 8.900 8.900 7.684 1.216 RESID 418 (G): N 105.300 105.300 111.380 -6.080 RESID 418 (G): CA 45.900 45.900 44.667 1.233 RESID 418 (G): H 6.990 6.990 8.578 -1.588 RESID 419 (Q): N 122.600 122.600 120.731 1.869 RESID 419 (Q): HA 5.480 5.480 4.186 1.294 RESID 419 (Q): CA 56.600 56.600 55.803 0.797 RESID 419 (Q): H 9.000 9.000 8.360 0.640 RESID 420 (K): N 123.000 123.000 126.271 -3.271 RESID 420 (K): HA 4.900 4.900 4.519 0.381 RESID 420 (K): CA 52.800 52.800 54.911 -2.111 RESID 420 (K): H 9.140 9.140 8.116 1.024 RESID 421 (V): N 122.800 122.800 121.937 0.863 RESID 421 (V): HA 4.280 4.280 4.666 -0.386 RESID 421 (V): CA 63.100 63.100 59.580 3.520 RESID 421 (V): H 8.550 8.550 8.338 0.213 RESID 422 (V): N 128.600 128.600 121.600 7.000 RESID 422 (V): HA 4.570 4.570 4.633 -0.063 RESID 422 (V): CA 60.200 60.200 60.109 0.091 RESID 422 (V): H 9.500 9.500 8.643 0.857 RESID 423 (K): N 123.800 123.800 125.378 -1.578 RESID 423 (K): HA 3.940 3.940 4.329 -0.389 RESID 423 (K): CA 58.300 58.300 56.078 2.222 RESID 423 (K): H 8.880 8.880 8.487 0.393 RESID 424 (G): N 110.800 110.800 108.014 2.786 RESID 424 (G): CA 45.300 45.300 45.903 -0.603 RESID 424 (G): H 8.600 8.600 8.630 -0.030 RESID 425 (N): N 119.800 119.800 117.267 2.533 RESID 425 (N): HA 5.140 5.140 5.095 0.045 RESID 425 (N): CA 50.100 50.100 52.027 -1.927 RESID 425 (N): H 7.600 7.600 7.829 -0.229 RESID 426 (P): HA 4.300 4.300 4.266 0.034 RESID 426 (P): CA 63.400 63.400 64.526 -1.127 RESID 427 (Y): N 121.100 121.100 118.546 2.554 RESID 427 (Y): HA 4.890 4.890 4.671 0.219 RESID 427 (Y): CA 55.100 55.100 55.128 -0.028 RESID 427 (Y): H 8.120 8.120 7.927 0.193 RESID 428 (P): HA 4.420 4.420 4.985 -0.565 RESID 428 (P): CA 63.300 63.300 62.371 0.929 RESID 429 (R): N 124.900 124.900 125.146 -0.246 RESID 429 (R): HA 4.680 4.680 4.385 0.295 RESID 429 (R): CA 55.000 55.000 56.130 -1.130 RESID 429 (R): H 9.280 9.280 8.963 0.317 RESID 430 (S): N 122.200 122.200 117.694 4.506 RESID 430 (S): HA 4.960 4.960 4.739 0.221 RESID 430 (S): CA 59.300 59.300 57.691 1.609 RESID 430 (S): H 9.100 9.100 8.068 1.032 RESID 431 (Y): N 122.100 122.100 124.862 -2.762 RESID 431 (Y): HA 4.660 4.660 4.953 -0.293 RESID 431 (Y): CA 57.400 57.400 56.503 0.897 RESID 431 (Y): H 7.590 7.590 8.154 -0.564 RESID 432 (Y): N 120.300 120.300 124.200 -3.900 RESID 432 (Y): HA 5.720 5.720 4.976 0.744 RESID 432 (Y): CA 57.100 57.100 57.989 -0.889 RESID 432 (Y): H 9.370 9.370 9.312 0.058 RESID 433 (K): N 121.500 121.500 125.914 -4.414 RESID 433 (K): HA 5.830 5.830 5.375 0.455 RESID 433 (K): CA 54.200 54.200 54.995 -0.795 RESID 433 (K): H 9.960 9.960 8.594 1.366 RESID 434 (C): N 128.700 128.700 128.424 0.276 RESID 434 (C): HA 4.200 4.200 5.049 -0.849 RESID 434 (C): CA 60.300 60.300 57.635 2.665 RESID 434 (C): H 8.440 8.440 9.346 -0.906 RESID 435 (T): N 118.000 118.000 122.266 -4.266 RESID 435 (T): HA 4.270 4.270 4.930 -0.660 RESID 435 (T): CA 62.800 62.800 60.618 2.182 RESID 435 (T): H 8.200 8.200 8.137 0.063 RESID 436 (T): N 127.500 127.500 114.061 13.439 RESID 436 (T): HA 4.230 4.230 4.404 -0.174 RESID 436 (T): CA 63.300 63.300 60.757 2.543 RESID 436 (T): H 8.880 8.880 7.898 0.982 RESID 437 (P): HA 4.270 4.270 4.197 0.073 RESID 438 (G): N 112.800 112.800 108.765 4.035 RESID 438 (G): CA 45.400 45.400 44.623 0.777 RESID 438 (G): H 8.870 8.870 8.343 0.527 RESID 439 (C): N 123.900 123.900 119.300 4.600 RESID 439 (C): HA 4.600 4.600 4.833 -0.233 RESID 439 (C): CA 60.700 60.700 58.221 2.479 RESID 439 (C): H 7.870 7.870 8.417 -0.547 RESID 440 (G): N 113.300 113.300 112.418 0.882 RESID 440 (G): CA 45.400 45.400 45.476 -0.076 RESID 440 (G): H 9.070 9.070 8.510 0.560 RESID 441 (V): N 123.400 123.400 124.064 -0.664 RESID 441 (V): HA 4.110 4.110 4.338 -0.228 RESID 441 (V): CA 65.500 65.500 60.696 4.804 RESID 441 (V): H 8.230 8.230 8.526 -0.296 RESID 442 (R): N 126.100 126.100 123.257 2.843 RESID 442 (R): HA 5.650 5.650 5.329 0.321 RESID 442 (R): CA 54.300 54.300 54.419 -0.119 RESID 442 (R): H 8.340 8.340 8.832 -0.492 RESID 443 (K): N 120.700 120.700 123.712 -3.012 RESID 443 (K): HA 5.110 5.110 4.749 0.361 RESID 443 (K): CA 54.000 54.000 54.836 -0.836 RESID 443 (K): H 9.340 9.340 9.230 0.110 RESID 444 (H): N 122.000 122.000 123.751 -1.751 RESID 444 (H): HA 5.700 5.700 5.313 0.387 RESID 444 (H): CA 51.000 51.000 54.130 -3.130 RESID 444 (H): H 8.860 8.860 8.812 0.048 RESID 445 (V): N 121.200 121.200 122.287 -1.087 RESID 445 (V): HA 4.810 4.810 5.009 -0.199 RESID 445 (V): CA 61.600 61.600 61.521 0.079 RESID 445 (V): H 8.560 8.560 8.138 0.422 RESID 446 (E): N 125.100 125.100 125.583 -0.483 RESID 446 (E): HA 4.910 4.910 4.819 0.091 RESID 446 (E): CA 54.400 54.400 54.423 -0.023 RESID 446 (E): H 8.680 8.680 8.579 0.101 RESID 447 (R): N 122.400 122.400 120.520 1.880 RESID 447 (R): HA 4.690 4.690 4.346 0.344 RESID 447 (R): CA 55.400 55.400 55.113 0.287 RESID 447 (R): H 8.660 8.660 8.538 0.122 RESID 448 (A): N 125.000 125.000 122.096 2.904 RESID 448 (A): HA 4.220 4.220 4.424 -0.204 RESID 448 (A): CA 52.300 52.300 50.743 1.557 RESID 448 (A): H 8.100 8.100 7.859 0.241 RESID 449 (A): N 123.700 123.700 126.521 -2.821 RESID 449 (A): HA 4.220 4.220 4.055 0.165 RESID 449 (A): CA 55.200 55.200 54.886 0.314 RESID 449 (A): H 8.550 8.550 8.591 -0.041 RESID 450 (T): N 102.500 102.500 108.811 -6.311 RESID 450 (T): HA 4.340 4.340 4.253 0.087 RESID 450 (T): CA 61.300 61.300 62.941 -1.641 RESID 450 (T): H 7.600 7.600 8.171 -0.571 RESID 451 (D): N 118.200 118.200 122.945 -4.745 RESID 451 (D): HA 4.910 4.910 4.899 0.011 RESID 451 (D): CA 52.000 52.000 51.409 0.591 RESID 451 (D): H 7.060 7.060 8.044 -0.984 RESID 452 (P): HA 4.300 4.300 4.142 0.158 RESID 452 (P): CA 64.000 64.000 64.067 -0.067 RESID 453 (K): N 117.000 117.000 116.140 0.860 RESID 453 (K): HA 4.160 4.160 4.353 -0.193 RESID 453 (K): CA 56.700 56.700 56.136 0.563 RESID 453 (K): H 7.880 7.880 8.290 -0.410 RESID 454 (A): N 124.700 124.700 123.424 1.276 RESID 454 (A): HA 4.570 4.570 4.213 0.357 RESID 454 (A): CA 51.200 51.200 52.946 -1.746 RESID 454 (A): H 8.060 8.060 7.323 0.737 RESID 455 (V): N 119.700 119.700 116.911 2.789 RESID 455 (V): HA 4.370 4.370 4.407 -0.037 RESID 455 (V): CA 61.400 61.400 61.801 -0.401 RESID 455 (V): H 8.190 8.190 7.805 0.385 RESID 456 (V): N 129.400 129.400 124.520 4.880 RESID 456 (V): HA 4.310 4.310 4.675 -0.365 RESID 456 (V): CA 61.900 61.900 60.515 1.385 RESID 456 (V): H 9.220 9.220 9.083 0.137 RESID 457 (T): N 125.000 125.000 121.615 3.385 RESID 457 (T): HA 5.160 5.160 5.180 -0.020 RESID 457 (T): CA 61.100 61.100 61.074 0.026 RESID 457 (T): H 8.560 8.560 8.318 0.242 RESID 458 (T): N 120.600 120.600 122.342 -1.742 RESID 458 (T): HA 4.550 4.550 4.639 -0.089 RESID 458 (T): CA 60.600 60.600 61.605 -1.004 RESID 458 (T): H 8.560 8.560 8.453 0.107 RESID 459 (Y): N 122.500 122.500 125.431 -2.931 RESID 459 (Y): HA 4.940 4.940 4.708 0.232 RESID 459 (Y): CA 57.800 57.800 57.690 0.110 RESID 459 (Y): H 8.870 8.870 8.858 0.012 RESID 460 (E): N 123.200 123.200 125.465 -2.265 RESID 460 (E): HA 4.630 4.630 4.698 -0.068 RESID 460 (E): CA 55.600 55.600 55.417 0.183 RESID 460 (E): H 9.150 9.150 8.836 0.314 RESID 461 (G): N 112.700 112.700 111.807 0.893 RESID 461 (G): CA 43.900 43.900 44.676 -0.776 RESID 461 (G): H 8.330 8.330 8.471 -0.141 RESID 462 (K): N 118.300 118.300 122.794 -4.494 RESID 462 (K): HA 4.490 4.490 4.333 0.157 RESID 462 (K): CA 54.000 54.000 55.339 -1.339 RESID 462 (K): H 8.050 8.050 8.156 -0.106 RESID 463 (H): N 123.900 123.900 119.150 4.750 RESID 463 (H): HA 4.600 4.600 4.740 -0.140 RESID 463 (H): CA 57.200 57.200 55.834 1.366 RESID 463 (H): H 8.470 8.470 8.289 0.181 RESID 464 (N): N 124.400 124.400 120.026 4.374 RESID 464 (N): HA 4.950 4.950 4.764 0.185 RESID 464 (N): CA 51.500 51.500 53.695 -2.195 RESID 464 (N): H 8.360 8.360 9.135 -0.775 RESID 465 (H): N 112.100 112.100 118.149 -6.049 RESID 465 (H): HA 4.870 4.870 4.605 0.265 RESID 465 (H): CA 52.900 52.900 55.910 -3.010 RESID 465 (H): H 6.830 6.830 7.914 -1.084 RESID 466 (D): N 120.300 120.300 116.878 3.422 RESID 466 (D): HA 4.620 4.620 4.451 0.169 RESID 466 (D): CA 54.000 54.000 53.583 0.417 RESID 466 (D): H 8.780 8.780 7.419 1.361 RESID 467 (L): N 124.200 124.200 122.547 1.653 RESID 467 (L): HA 4.040 4.040 3.841 0.200 RESID 467 (L): CA 54.100 54.100 54.066 0.034 RESID 467 (L): H 8.530 8.530 8.242 0.288 RESID 468 (P): HA 4.350 4.350 4.473 -0.123 RESID 468 (P): CA 63.300 63.300 62.800 0.500 N HA C CA CB H RESID 409 (D): -0.064 0.180 ----- -0.538 ----- -0.409 RESID 410 (D): ----- -0.132 ----- -0.794 ----- 0.129 RESID 411 (G): 1.265 ----- ----- 0.634 ----- 0.508 RESID 412 (Y): 1.661 -0.066 ----- 0.111 ----- 0.168 RESID 413 (R): -0.885 0.112 ----- -0.388 ----- 0.149 RESID 414 (W): -4.686 0.508 ----- -0.188 ----- -0.453 RESID 415 (R): -1.141 0.412 ----- -0.073 ----- 0.981 RESID 416 (K): 7.073 0.801 ----- -0.469 ----- 2.190 RESID 417 (Y): -1.029 0.840 ----- -1.405 ----- 1.216 RESID 418 (G): -6.080 ----- ----- 1.233 ----- -1.588 RESID 419 (Q): 1.869 1.294 ----- 0.797 ----- 0.640 RESID 420 (K): -3.271 0.381 ----- -2.111 ----- 1.024 RESID 421 (V): 0.863 -0.386 ----- 3.520 ----- 0.213 RESID 422 (V): 7.000 -0.063 ----- 0.091 ----- 0.857 RESID 423 (K): -1.578 -0.389 ----- 2.222 ----- 0.393 RESID 424 (G): 2.786 ----- ----- -0.603 ----- -0.030 RESID 425 (N): 2.533 0.045 ----- -1.927 ----- -0.229 RESID 426 (P): ----- 0.034 ----- -1.127 ----- ----- RESID 427 (Y): 2.554 0.219 ----- -0.028 ----- 0.193 RESID 428 (P): ----- -0.565 ----- 0.929 ----- ----- RESID 429 (R): -0.246 0.295 ----- -1.130 ----- 0.317 RESID 430 (S): 4.506 0.221 ----- 1.609 ----- 1.032 RESID 431 (Y): -2.762 -0.293 ----- 0.897 ----- -0.564 RESID 432 (Y): -3.900 0.744 ----- -0.889 ----- 0.058 RESID 433 (K): -4.414 0.455 ----- -0.795 ----- 1.366 RESID 434 (C): 0.276 -0.849 ----- 2.665 ----- -0.906 RESID 435 (T): -4.266 -0.660 ----- 2.182 ----- 0.063 RESID 436 (T): 13.439 -0.174 ----- 2.543 ----- 0.982 RESID 437 (P): ----- 0.073 ----- ----- ----- ----- RESID 438 (G): 4.035 ----- ----- 0.777 ----- 0.527 RESID 439 (C): 4.600 -0.233 ----- 2.479 ----- -0.547 RESID 440 (G): 0.882 ----- ----- -0.076 ----- 0.560 RESID 441 (V): -0.664 -0.228 ----- 4.804 ----- -0.296 RESID 442 (R): 2.843 0.321 ----- -0.119 ----- -0.492 RESID 443 (K): -3.012 0.361 ----- -0.836 ----- 0.110 RESID 444 (H): -1.751 0.387 ----- -3.130 ----- 0.048 RESID 445 (V): -1.087 -0.199 ----- 0.079 ----- 0.422 RESID 446 (E): -0.483 0.091 ----- -0.023 ----- 0.101 RESID 447 (R): 1.880 0.344 ----- 0.287 ----- 0.122 RESID 448 (A): 2.904 -0.204 ----- 1.557 ----- 0.241 RESID 449 (A): -2.821 0.165 ----- 0.314 ----- -0.041 RESID 450 (T): -6.311 0.087 ----- -1.641 ----- -0.571 RESID 451 (D): -4.745 0.011 ----- 0.591 ----- -0.984 RESID 452 (P): ----- 0.158 ----- -0.067 ----- ----- RESID 453 (K): 0.860 -0.193 ----- 0.563 ----- -0.410 RESID 454 (A): 1.276 0.357 ----- -1.746 ----- 0.737 RESID 455 (V): 2.789 -0.037 ----- -0.401 ----- 0.385 RESID 456 (V): 4.880 -0.365 ----- 1.385 ----- 0.137 RESID 457 (T): 3.385 -0.020 ----- 0.026 ----- 0.242 RESID 458 (T): -1.742 -0.089 ----- -1.004 ----- 0.107 RESID 459 (Y): -2.931 0.232 ----- 0.110 ----- 0.012 RESID 460 (E): -2.265 -0.068 ----- 0.183 ----- 0.314 RESID 461 (G): 0.893 ----- ----- -0.776 ----- -0.141 RESID 462 (K): -4.494 0.157 ----- -1.339 ----- -0.106 RESID 463 (H): 4.750 -0.140 ----- 1.366 ----- 0.181 RESID 464 (N): 4.374 0.185 ----- -2.195 ----- -0.775 RESID 465 (H): -6.049 0.265 ----- -3.010 ----- -1.084 RESID 466 (D): 3.422 0.169 ----- 0.417 ----- 1.361 RESID 467 (L): 1.653 0.200 ----- 0.034 ----- 0.288 RESID 468 (P): ----- -0.123 ----- 0.500 ----- ----- DATA CS_STAT_INFO N RMS: 3.804 ppm Count: 55 Average Difference: -0.274 +/- 3.830 ppm DATA CS_STAT_INFO HA RMS: 0.383 ppm Count: 65 Average Difference: -0.089 +/- 0.375 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.469 ppm Count: 60 Average Difference: -0.104 +/- 1.477 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.678 ppm Count: 56 Average Difference: -0.152 +/- 0.667 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 408 (L): N 122.600 122.600 121.732 0.868 RESID 408 (L): HA 4.260 4.260 4.744 -0.484 RESID 408 (L): CA 55.000 55.000 54.130 0.870 RESID 408 (L): H 8.090 8.090 8.679 -0.589 RESID 409 (D): N 122.500 122.500 121.329 1.171 RESID 409 (D): HA 4.640 4.640 4.565 0.075 RESID 409 (D): CA 55.100 55.100 54.966 0.134 RESID 409 (D): H 8.140 8.140 8.471 -0.331 RESID 410 (D): HA 4.500 4.500 4.653 -0.153 RESID 410 (D): CA 53.200 53.200 54.590 -1.389 RESID 410 (D): H 8.570 8.570 8.674 -0.104 RESID 411 (G): N 108.400 108.400 106.598 1.802 RESID 411 (G): CA 45.300 45.300 44.922 0.377 RESID 411 (G): H 8.520 8.520 8.258 0.262 RESID 412 (Y): N 118.600 118.600 120.844 -2.244 RESID 412 (Y): HA 4.350 4.350 4.616 -0.266 RESID 412 (Y): CA 58.000 58.000 56.214 1.786 RESID 412 (Y): H 8.160 8.160 7.975 0.185 RESID 413 (R): N 121.100 121.100 121.167 -0.067 RESID 413 (R): HA 4.780 4.780 4.489 0.291 RESID 413 (R): CA 55.100 55.100 56.235 -1.135 RESID 413 (R): H 8.750 8.750 8.540 0.210 RESID 414 (W): N 120.600 120.600 123.284 -2.684 RESID 414 (W): HA 5.580 5.580 5.430 0.150 RESID 414 (W): CA 56.100 56.100 56.203 -0.103 RESID 414 (W): H 8.250 8.250 8.650 -0.400 RESID 415 (R): N 122.900 122.900 123.456 -0.556 RESID 415 (R): HA 5.280 5.280 4.828 0.452 RESID 415 (R): CA 54.600 54.600 54.504 0.096 RESID 415 (R): H 9.450 9.450 9.124 0.326 RESID 416 (K): N 134.700 134.700 128.277 6.423 RESID 416 (K): HA 4.360 4.360 3.599 0.761 RESID 416 (K): CA 57.000 57.000 57.112 -0.112 RESID 416 (K): H 11.120 11.120 8.737 2.383 RESID 417 (Y): N 118.600 118.600 118.300 0.300 RESID 417 (Y): HA 5.260 5.260 4.414 0.846 RESID 417 (Y): CA 56.000 56.000 57.401 -1.401 RESID 417 (Y): H 8.900 8.900 7.589 1.311 RESID 418 (G): N 105.300 105.300 110.820 -5.520 RESID 418 (G): CA 45.900 45.900 45.129 0.771 RESID 418 (G): H 6.990 6.990 8.624 -1.634 RESID 419 (Q): N 122.600 122.600 122.203 0.397 RESID 419 (Q): HA 5.480 5.480 4.437 1.043 RESID 419 (Q): CA 56.600 56.600 55.519 1.081 RESID 419 (Q): H 9.000 9.000 8.318 0.682 RESID 420 (K): N 123.000 123.000 127.055 -4.055 RESID 420 (K): HA 4.900 4.900 4.518 0.382 RESID 420 (K): CA 52.800 52.800 55.044 -2.244 RESID 420 (K): H 9.140 9.140 8.132 1.008 RESID 421 (V): N 122.800 122.800 122.485 0.315 RESID 421 (V): HA 4.280 4.280 4.452 -0.172 RESID 421 (V): CA 63.100 63.100 60.006 3.094 RESID 421 (V): H 8.550 8.550 8.339 0.211 RESID 422 (V): N 128.600 128.600 122.826 5.774 RESID 422 (V): HA 4.570 4.570 4.630 -0.060 RESID 422 (V): CA 60.200 60.200 60.004 0.196 RESID 422 (V): H 9.500 9.500 8.297 1.203 RESID 423 (K): N 123.800 123.800 126.627 -2.827 RESID 423 (K): HA 3.940 3.940 4.264 -0.324 RESID 423 (K): CA 58.300 58.300 56.231 2.068 RESID 423 (K): H 8.880 8.880 8.579 0.301 RESID 424 (G): N 110.800 110.800 107.297 3.503 RESID 424 (G): CA 45.300 45.300 45.928 -0.628 RESID 424 (G): H 8.600 8.600 8.692 -0.092 RESID 425 (N): N 119.800 119.800 116.748 3.052 RESID 425 (N): HA 5.140 5.140 5.087 0.053 RESID 425 (N): CA 50.100 50.100 51.853 -1.753 RESID 425 (N): H 7.600 7.600 7.870 -0.270 RESID 426 (P): HA 4.300 4.300 4.186 0.114 RESID 426 (P): CA 63.400 63.400 64.265 -0.865 RESID 427 (Y): N 121.100 121.100 119.914 1.186 RESID 427 (Y): HA 4.890 4.890 4.627 0.263 RESID 427 (Y): CA 55.100 55.100 55.474 -0.374 RESID 427 (Y): H 8.120 8.120 7.931 0.189 RESID 428 (P): HA 4.420 4.420 5.167 -0.747 RESID 428 (P): CA 63.300 63.300 62.276 1.024 RESID 429 (R): N 124.900 124.900 123.427 1.473 RESID 429 (R): HA 4.680 4.680 4.387 0.293 RESID 429 (R): CA 55.000 55.000 56.114 -1.114 RESID 429 (R): H 9.280 9.280 9.019 0.261 RESID 430 (S): N 122.200 122.200 115.922 6.278 RESID 430 (S): HA 4.960 4.960 4.654 0.306 RESID 430 (S): CA 59.300 59.300 57.817 1.483 RESID 430 (S): H 9.100 9.100 8.238 0.862 RESID 431 (Y): N 122.100 122.100 126.136 -4.036 RESID 431 (Y): HA 4.660 4.660 4.762 -0.102 RESID 431 (Y): CA 57.400 57.400 58.152 -0.752 RESID 431 (Y): H 7.590 7.590 7.719 -0.129 RESID 432 (Y): N 120.300 120.300 124.672 -4.372 RESID 432 (Y): HA 5.720 5.720 5.021 0.699 RESID 432 (Y): CA 57.100 57.100 57.894 -0.794 RESID 432 (Y): H 9.370 9.370 8.698 0.672 RESID 433 (K): N 121.500 121.500 123.656 -2.156 RESID 433 (K): HA 5.830 5.830 5.374 0.456 RESID 433 (K): CA 54.200 54.200 55.022 -0.822 RESID 433 (K): H 9.960 9.960 9.090 0.870 RESID 434 (C): N 128.700 128.700 126.360 2.340 RESID 434 (C): HA 4.200 4.200 5.418 -1.218 RESID 434 (C): CA 60.300 60.300 56.318 3.982 RESID 434 (C): H 8.440 8.440 9.480 -1.040 RESID 435 (T): N 118.000 118.000 120.360 -2.360 RESID 435 (T): HA 4.270 4.270 5.040 -0.770 RESID 435 (T): CA 62.800 62.800 61.056 1.744 RESID 435 (T): H 8.200 8.200 8.119 0.081 RESID 436 (T): N 127.500 127.500 113.104 14.396 RESID 436 (T): HA 4.230 4.230 4.424 -0.194 RESID 436 (T): CA 63.300 63.300 60.822 2.478 RESID 436 (T): H 8.880 8.880 7.996 0.884 RESID 437 (P): HA 4.270 4.270 4.186 0.084 RESID 438 (G): N 112.800 112.800 110.175 2.625 RESID 438 (G): CA 45.400 45.400 44.549 0.851 RESID 438 (G): H 8.870 8.870 8.593 0.277 RESID 439 (C): N 123.900 123.900 119.356 4.544 RESID 439 (C): HA 4.600 4.600 4.885 -0.285 RESID 439 (C): CA 60.700 60.700 58.412 2.288 RESID 439 (C): H 7.870 7.870 8.342 -0.472 RESID 440 (G): N 113.300 113.300 114.140 -0.840 RESID 440 (G): CA 45.400 45.400 45.482 -0.082 RESID 440 (G): H 9.070 9.070 8.391 0.679 RESID 441 (V): N 123.400 123.400 123.722 -0.322 RESID 441 (V): HA 4.110 4.110 4.459 -0.349 RESID 441 (V): CA 65.500 65.500 60.913 4.587 RESID 441 (V): H 8.230 8.230 7.721 0.509 RESID 442 (R): N 126.100 126.100 122.741 3.359 RESID 442 (R): HA 5.650 5.650 5.744 -0.094 RESID 442 (R): CA 54.300 54.300 54.577 -0.277 RESID 442 (R): H 8.340 8.340 8.439 -0.099 RESID 443 (K): N 120.700 120.700 121.116 -0.416 RESID 443 (K): HA 5.110 5.110 4.984 0.126 RESID 443 (K): CA 54.000 54.000 54.616 -0.616 RESID 443 (K): H 9.340 9.340 9.104 0.236 RESID 444 (H): N 122.000 122.000 120.332 1.668 RESID 444 (H): HA 5.700 5.700 4.893 0.807 RESID 444 (H): CA 51.000 51.000 54.295 -3.295 RESID 444 (H): H 8.860 8.860 8.445 0.415 RESID 445 (V): N 121.200 121.200 122.746 -1.546 RESID 445 (V): HA 4.810 4.810 5.121 -0.311 RESID 445 (V): CA 61.600 61.600 61.274 0.326 RESID 445 (V): H 8.560 8.560 7.955 0.605 RESID 446 (E): N 125.100 125.100 124.865 0.235 RESID 446 (E): HA 4.910 4.910 4.781 0.129 RESID 446 (E): CA 54.400 54.400 54.057 0.343 RESID 446 (E): H 8.680 8.680 8.001 0.679 RESID 447 (R): N 122.400 122.400 120.040 2.360 RESID 447 (R): HA 4.690 4.690 5.059 -0.369 RESID 447 (R): CA 55.400 55.400 54.816 0.584 RESID 447 (R): H 8.660 8.660 8.505 0.155 RESID 448 (A): N 125.000 125.000 124.069 0.931 RESID 448 (A): HA 4.220 4.220 4.377 -0.157 RESID 448 (A): CA 52.300 52.300 50.974 1.326 RESID 448 (A): H 8.100 8.100 8.223 -0.123 RESID 449 (A): N 123.700 123.700 125.955 -2.255 RESID 449 (A): HA 4.220 4.220 4.042 0.178 RESID 449 (A): CA 55.200 55.200 54.081 1.119 RESID 449 (A): H 8.550 8.550 8.646 -0.096 RESID 450 (T): N 102.500 102.500 105.415 -2.915 RESID 450 (T): HA 4.340 4.340 4.488 -0.148 RESID 450 (T): CA 61.300 61.300 61.084 0.216 RESID 450 (T): H 7.600 7.600 7.527 0.073 RESID 451 (D): N 118.200 118.200 122.075 -3.875 RESID 451 (D): HA 4.910 4.910 4.826 0.084 RESID 451 (D): CA 52.000 52.000 53.573 -1.573 RESID 451 (D): H 7.060 7.060 7.904 -0.844 RESID 452 (P): HA 4.300 4.300 4.325 -0.025 RESID 452 (P): CA 64.000 64.000 64.400 -0.399 RESID 453 (K): N 117.000 117.000 114.949 2.051 RESID 453 (K): HA 4.160 4.160 4.370 -0.210 RESID 453 (K): CA 56.700 56.700 55.522 1.178 RESID 453 (K): H 7.880 7.880 8.290 -0.410 RESID 454 (A): N 124.700 124.700 124.007 0.693 RESID 454 (A): HA 4.570 4.570 4.498 0.072 RESID 454 (A): CA 51.200 51.200 51.446 -0.246 RESID 454 (A): H 8.060 8.060 7.741 0.319 RESID 455 (V): N 119.700 119.700 123.720 -4.020 RESID 455 (V): HA 4.370 4.370 5.172 -0.802 RESID 455 (V): CA 61.400 61.400 60.658 0.742 RESID 455 (V): H 8.190 8.190 8.270 -0.080 RESID 456 (V): N 129.400 129.400 122.283 7.117 RESID 456 (V): HA 4.310 4.310 4.641 -0.331 RESID 456 (V): CA 61.900 61.900 60.368 1.532 RESID 456 (V): H 9.220 9.220 8.790 0.430 RESID 457 (T): N 125.000 125.000 121.434 3.566 RESID 457 (T): HA 5.160 5.160 5.417 -0.257 RESID 457 (T): CA 61.100 61.100 60.938 0.162 RESID 457 (T): H 8.560 8.560 8.228 0.332 RESID 458 (T): N 120.600 120.600 122.700 -2.100 RESID 458 (T): HA 4.550 4.550 4.715 -0.165 RESID 458 (T): CA 60.600 60.600 61.437 -0.837 RESID 458 (T): H 8.560 8.560 8.296 0.264 RESID 459 (Y): N 122.500 122.500 125.568 -3.068 RESID 459 (Y): HA 4.940 4.940 4.654 0.286 RESID 459 (Y): CA 57.800 57.800 57.717 0.083 RESID 459 (Y): H 8.870 8.870 8.904 -0.034 RESID 460 (E): N 123.200 123.200 125.322 -2.122 RESID 460 (E): HA 4.630 4.630 4.664 -0.034 RESID 460 (E): CA 55.600 55.600 55.313 0.287 RESID 460 (E): H 9.150 9.150 8.652 0.498 RESID 461 (G): N 112.700 112.700 112.368 0.332 RESID 461 (G): CA 43.900 43.900 44.435 -0.535 RESID 461 (G): H 8.330 8.330 8.202 0.128 RESID 462 (K): N 118.300 118.300 122.110 -3.810 RESID 462 (K): HA 4.490 4.490 4.268 0.222 RESID 462 (K): CA 54.000 54.000 55.123 -1.123 RESID 462 (K): H 8.050 8.050 8.306 -0.256 RESID 463 (H): N 123.900 123.900 117.864 6.036 RESID 463 (H): HA 4.600 4.600 4.481 0.119 RESID 463 (H): CA 57.200 57.200 55.865 1.335 RESID 463 (H): H 8.470 8.470 8.249 0.221 RESID 464 (N): N 124.400 124.400 121.758 2.642 RESID 464 (N): HA 4.950 4.950 4.658 0.292 RESID 464 (N): CA 51.500 51.500 54.337 -2.837 RESID 464 (N): H 8.360 8.360 8.808 -0.448 RESID 465 (H): N 112.100 112.100 115.422 -3.322 RESID 465 (H): HA 4.870 4.870 4.605 0.265 RESID 465 (H): CA 52.900 52.900 56.247 -3.347 RESID 465 (H): H 6.830 6.830 7.331 -0.501 RESID 466 (D): N 120.300 120.300 118.431 1.869 RESID 466 (D): HA 4.620 4.620 4.595 0.025 RESID 466 (D): CA 54.000 54.000 54.647 -0.646 RESID 466 (D): H 8.780 8.780 8.430 0.350 RESID 467 (L): N 124.200 124.200 121.051 3.149 RESID 467 (L): HA 4.040 4.040 5.037 -0.997 RESID 467 (L): CA 54.100 54.100 54.134 -0.034 RESID 467 (L): H 8.530 8.530 8.321 0.209 RESID 468 (P): HA 4.350 4.350 4.581 -0.231 RESID 468 (P): CA 63.300 63.300 62.644 0.656 N HA C CA CB H RESID 409 (D): 1.171 0.075 ----- 0.134 ----- -0.331 RESID 410 (D): ----- -0.153 ----- -1.389 ----- -0.104 RESID 411 (G): 1.802 ----- ----- 0.377 ----- 0.262 RESID 412 (Y): -2.244 -0.266 ----- 1.786 ----- 0.185 RESID 413 (R): -0.067 0.291 ----- -1.135 ----- 0.210 RESID 414 (W): -2.684 0.150 ----- -0.103 ----- -0.400 RESID 415 (R): -0.556 0.452 ----- 0.096 ----- 0.326 RESID 416 (K): 6.423 0.761 ----- -0.112 ----- 2.383 RESID 417 (Y): 0.300 0.846 ----- -1.401 ----- 1.311 RESID 418 (G): -5.520 ----- ----- 0.771 ----- -1.634 RESID 419 (Q): 0.397 1.043 ----- 1.081 ----- 0.682 RESID 420 (K): -4.055 0.382 ----- -2.244 ----- 1.008 RESID 421 (V): 0.315 -0.172 ----- 3.094 ----- 0.211 RESID 422 (V): 5.774 -0.060 ----- 0.196 ----- 1.203 RESID 423 (K): -2.827 -0.324 ----- 2.068 ----- 0.301 RESID 424 (G): 3.503 ----- ----- -0.628 ----- -0.092 RESID 425 (N): 3.052 0.053 ----- -1.753 ----- -0.270 RESID 426 (P): ----- 0.114 ----- -0.865 ----- ----- RESID 427 (Y): 1.186 0.263 ----- -0.374 ----- 0.189 RESID 428 (P): ----- -0.747 ----- 1.024 ----- ----- RESID 429 (R): 1.473 0.293 ----- -1.114 ----- 0.261 RESID 430 (S): 6.278 0.306 ----- 1.483 ----- 0.862 RESID 431 (Y): -4.036 -0.102 ----- -0.752 ----- -0.129 RESID 432 (Y): -4.372 0.699 ----- -0.794 ----- 0.672 RESID 433 (K): -2.156 0.456 ----- -0.822 ----- 0.870 RESID 434 (C): 2.340 -1.218 ----- 3.982 ----- -1.040 RESID 435 (T): -2.360 -0.770 ----- 1.744 ----- 0.081 RESID 436 (T): 14.396 -0.194 ----- 2.478 ----- 0.884 RESID 437 (P): ----- 0.084 ----- ----- ----- ----- RESID 438 (G): 2.625 ----- ----- 0.851 ----- 0.277 RESID 439 (C): 4.544 -0.285 ----- 2.288 ----- -0.472 RESID 440 (G): -0.840 ----- ----- -0.082 ----- 0.679 RESID 441 (V): -0.322 -0.349 ----- 4.587 ----- 0.509 RESID 442 (R): 3.359 -0.094 ----- -0.277 ----- -0.099 RESID 443 (K): -0.416 0.126 ----- -0.616 ----- 0.236 RESID 444 (H): 1.668 0.807 ----- -3.295 ----- 0.415 RESID 445 (V): -1.546 -0.311 ----- 0.326 ----- 0.605 RESID 446 (E): 0.235 0.129 ----- 0.343 ----- 0.679 RESID 447 (R): 2.360 -0.369 ----- 0.584 ----- 0.155 RESID 448 (A): 0.931 -0.157 ----- 1.326 ----- -0.123 RESID 449 (A): -2.255 0.178 ----- 1.119 ----- -0.096 RESID 450 (T): -2.915 -0.148 ----- 0.216 ----- 0.073 RESID 451 (D): -3.875 0.084 ----- -1.573 ----- -0.844 RESID 452 (P): ----- -0.025 ----- -0.399 ----- ----- RESID 453 (K): 2.051 -0.210 ----- 1.178 ----- -0.410 RESID 454 (A): 0.693 0.072 ----- -0.246 ----- 0.319 RESID 455 (V): -4.020 -0.802 ----- 0.742 ----- -0.080 RESID 456 (V): 7.117 -0.331 ----- 1.532 ----- 0.430 RESID 457 (T): 3.566 -0.257 ----- 0.162 ----- 0.332 RESID 458 (T): -2.100 -0.165 ----- -0.837 ----- 0.264 RESID 459 (Y): -3.068 0.286 ----- 0.083 ----- -0.034 RESID 460 (E): -2.122 -0.034 ----- 0.287 ----- 0.498 RESID 461 (G): 0.332 ----- ----- -0.535 ----- 0.128 RESID 462 (K): -3.810 0.222 ----- -1.123 ----- -0.256 RESID 463 (H): 6.036 0.119 ----- 1.335 ----- 0.221 RESID 464 (N): 2.642 0.292 ----- -2.837 ----- -0.448 RESID 465 (H): -3.322 0.265 ----- -3.347 ----- -0.501 RESID 466 (D): 1.869 0.025 ----- -0.646 ----- 0.350 RESID 467 (L): 3.149 -0.997 ----- -0.034 ----- 0.209 RESID 468 (P): ----- -0.231 ----- 0.656 ----- ----- DATA CS_STAT_INFO N RMS: 3.658 ppm Count: 55 Average Difference: -0.563 +/- 3.647 ppm DATA CS_STAT_INFO HA RMS: 0.428 ppm Count: 65 Average Difference: -0.025 +/- 0.431 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.522 ppm Count: 60 Average Difference: -0.158 +/- 1.526 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.634 ppm Count: 56 Average Difference: -0.184 +/- 0.612 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 408 (L): N 122.600 122.600 121.347 1.253 RESID 408 (L): HA 4.260 4.260 4.589 -0.329 RESID 408 (L): CA 55.000 55.000 55.664 -0.664 RESID 408 (L): H 8.090 8.090 7.647 0.443 RESID 409 (D): N 122.500 122.500 120.096 2.404 RESID 409 (D): HA 4.640 4.640 4.906 -0.266 RESID 409 (D): CA 55.100 55.100 54.714 0.386 RESID 409 (D): H 8.140 8.140 8.515 -0.375 RESID 410 (D): HA 4.500 4.500 4.785 -0.285 RESID 410 (D): CA 53.200 53.200 54.344 -1.144 RESID 410 (D): H 8.570 8.570 8.434 0.136 RESID 411 (G): N 108.400 108.400 106.626 1.774 RESID 411 (G): CA 45.300 45.300 45.790 -0.490 RESID 411 (G): H 8.520 8.520 7.959 0.561 RESID 412 (Y): N 118.600 118.600 118.685 -0.085 RESID 412 (Y): HA 4.350 4.350 4.723 -0.373 RESID 412 (Y): CA 58.000 58.000 56.186 1.814 RESID 412 (Y): H 8.160 8.160 7.900 0.260 RESID 413 (R): N 121.100 121.100 119.542 1.558 RESID 413 (R): HA 4.780 4.780 4.655 0.125 RESID 413 (R): CA 55.100 55.100 55.393 -0.293 RESID 413 (R): H 8.750 8.750 8.422 0.328 RESID 414 (W): N 120.600 120.600 123.271 -2.671 RESID 414 (W): HA 5.580 5.580 5.093 0.487 RESID 414 (W): CA 56.100 56.100 56.317 -0.217 RESID 414 (W): H 8.250 8.250 8.689 -0.439 RESID 415 (R): N 122.900 122.900 123.830 -0.930 RESID 415 (R): HA 5.280 5.280 4.878 0.402 RESID 415 (R): CA 54.600 54.600 54.326 0.274 RESID 415 (R): H 9.450 9.450 8.591 0.859 RESID 416 (K): N 134.700 134.700 128.078 6.622 RESID 416 (K): HA 4.360 4.360 3.639 0.721 RESID 416 (K): CA 57.000 57.000 57.663 -0.663 RESID 416 (K): H 11.120 11.120 9.026 2.094 RESID 417 (Y): N 118.600 118.600 121.598 -2.998 RESID 417 (Y): HA 5.260 5.260 4.448 0.812 RESID 417 (Y): CA 56.000 56.000 57.552 -1.552 RESID 417 (Y): H 8.900 8.900 7.787 1.113 RESID 418 (G): N 105.300 105.300 111.764 -6.464 RESID 418 (G): CA 45.900 45.900 44.802 1.098 RESID 418 (G): H 6.990 6.990 8.627 -1.637 RESID 419 (Q): N 122.600 122.600 120.786 1.814 RESID 419 (Q): HA 5.480 5.480 4.249 1.231 RESID 419 (Q): CA 56.600 56.600 56.110 0.490 RESID 419 (Q): H 9.000 9.000 8.302 0.698 RESID 420 (K): N 123.000 123.000 126.622 -3.622 RESID 420 (K): HA 4.900 4.900 4.747 0.153 RESID 420 (K): CA 52.800 52.800 54.627 -1.827 RESID 420 (K): H 9.140 9.140 8.336 0.804 RESID 421 (V): N 122.800 122.800 120.541 2.259 RESID 421 (V): HA 4.280 4.280 4.522 -0.242 RESID 421 (V): CA 63.100 63.100 59.851 3.249 RESID 421 (V): H 8.550 8.550 8.323 0.227 RESID 422 (V): N 128.600 128.600 121.535 7.065 RESID 422 (V): HA 4.570 4.570 4.613 -0.043 RESID 422 (V): CA 60.200 60.200 59.847 0.353 RESID 422 (V): H 9.500 9.500 8.388 1.112 RESID 423 (K): N 123.800 123.800 126.328 -2.528 RESID 423 (K): HA 3.940 3.940 4.236 -0.296 RESID 423 (K): CA 58.300 58.300 56.370 1.930 RESID 423 (K): H 8.880 8.880 8.720 0.160 RESID 424 (G): N 110.800 110.800 107.070 3.730 RESID 424 (G): CA 45.300 45.300 46.229 -0.929 RESID 424 (G): H 8.600 8.600 8.669 -0.069 RESID 425 (N): N 119.800 119.800 116.997 2.803 RESID 425 (N): HA 5.140 5.140 5.063 0.077 RESID 425 (N): CA 50.100 50.100 51.713 -1.613 RESID 425 (N): H 7.600 7.600 7.857 -0.257 RESID 426 (P): HA 4.300 4.300 4.202 0.098 RESID 426 (P): CA 63.400 63.400 64.214 -0.814 RESID 427 (Y): N 121.100 121.100 120.426 0.674 RESID 427 (Y): HA 4.890 4.890 4.625 0.265 RESID 427 (Y): CA 55.100 55.100 55.431 -0.331 RESID 427 (Y): H 8.120 8.120 7.893 0.227 RESID 428 (P): HA 4.420 4.420 4.827 -0.407 RESID 428 (P): CA 63.300 63.300 62.511 0.789 RESID 429 (R): N 124.900 124.900 124.491 0.409 RESID 429 (R): HA 4.680 4.680 4.329 0.351 RESID 429 (R): CA 55.000 55.000 56.024 -1.024 RESID 429 (R): H 9.280 9.280 8.866 0.414 RESID 430 (S): N 122.200 122.200 117.821 4.379 RESID 430 (S): HA 4.960 4.960 4.812 0.148 RESID 430 (S): CA 59.300 59.300 57.397 1.903 RESID 430 (S): H 9.100 9.100 7.991 1.109 RESID 431 (Y): N 122.100 122.100 122.630 -0.530 RESID 431 (Y): HA 4.660 4.660 4.797 -0.137 RESID 431 (Y): CA 57.400 57.400 56.705 0.696 RESID 431 (Y): H 7.590 7.590 8.044 -0.454 RESID 432 (Y): N 120.300 120.300 124.248 -3.948 RESID 432 (Y): HA 5.720 5.720 4.905 0.815 RESID 432 (Y): CA 57.100 57.100 58.165 -1.065 RESID 432 (Y): H 9.370 9.370 8.772 0.598 RESID 433 (K): N 121.500 121.500 125.674 -4.174 RESID 433 (K): HA 5.830 5.830 5.236 0.594 RESID 433 (K): CA 54.200 54.200 55.198 -0.998 RESID 433 (K): H 9.960 9.960 8.650 1.310 RESID 434 (C): N 128.700 128.700 127.470 1.230 RESID 434 (C): HA 4.200 4.200 5.157 -0.957 RESID 434 (C): CA 60.300 60.300 58.024 2.276 RESID 434 (C): H 8.440 8.440 9.393 -0.953 RESID 435 (T): N 118.000 118.000 122.852 -4.852 RESID 435 (T): HA 4.270 4.270 4.918 -0.647 RESID 435 (T): CA 62.800 62.800 60.895 1.905 RESID 435 (T): H 8.200 8.200 8.027 0.173 RESID 436 (T): N 127.500 127.500 118.716 8.784 RESID 436 (T): HA 4.230 4.230 4.518 -0.288 RESID 436 (T): CA 63.300 63.300 61.089 2.211 RESID 436 (T): H 8.880 8.880 8.021 0.859 RESID 437 (P): HA 4.270 4.270 4.195 0.075 RESID 438 (G): N 112.800 112.800 109.235 3.565 RESID 438 (G): CA 45.400 45.400 44.703 0.697 RESID 438 (G): H 8.870 8.870 8.241 0.629 RESID 439 (C): N 123.900 123.900 119.668 4.232 RESID 439 (C): HA 4.600 4.600 4.882 -0.282 RESID 439 (C): CA 60.700 60.700 58.242 2.458 RESID 439 (C): H 7.870 7.870 8.377 -0.507 RESID 440 (G): N 113.300 113.300 113.281 0.019 RESID 440 (G): CA 45.400 45.400 45.265 0.135 RESID 440 (G): H 9.070 9.070 8.363 0.707 RESID 441 (V): N 123.400 123.400 123.367 0.033 RESID 441 (V): HA 4.110 4.110 4.380 -0.270 RESID 441 (V): CA 65.500 65.500 60.960 4.540 RESID 441 (V): H 8.230 8.230 7.674 0.556 RESID 442 (R): N 126.100 126.100 122.787 3.313 RESID 442 (R): HA 5.650 5.650 5.413 0.237 RESID 442 (R): CA 54.300 54.300 54.862 -0.562 RESID 442 (R): H 8.340 8.340 8.374 -0.034 RESID 443 (K): N 120.700 120.700 121.784 -1.084 RESID 443 (K): HA 5.110 5.110 5.046 0.064 RESID 443 (K): CA 54.000 54.000 54.957 -0.957 RESID 443 (K): H 9.340 9.340 9.109 0.231 RESID 444 (H): N 122.000 122.000 122.665 -0.665 RESID 444 (H): HA 5.700 5.700 4.890 0.810 RESID 444 (H): CA 51.000 51.000 54.165 -3.165 RESID 444 (H): H 8.860 8.860 8.527 0.333 RESID 445 (V): N 121.200 121.200 122.650 -1.450 RESID 445 (V): HA 4.810 4.810 4.902 -0.092 RESID 445 (V): CA 61.600 61.600 60.642 0.958 RESID 445 (V): H 8.560 8.560 7.879 0.681 RESID 446 (E): N 125.100 125.100 125.493 -0.393 RESID 446 (E): HA 4.910 4.910 4.632 0.278 RESID 446 (E): CA 54.400 54.400 53.804 0.596 RESID 446 (E): H 8.680 8.680 8.760 -0.080 RESID 447 (R): N 122.400 122.400 121.114 1.286 RESID 447 (R): HA 4.690 4.690 4.418 0.272 RESID 447 (R): CA 55.400 55.400 55.031 0.369 RESID 447 (R): H 8.660 8.660 8.489 0.171 RESID 448 (A): N 125.000 125.000 124.318 0.682 RESID 448 (A): HA 4.220 4.220 4.407 -0.187 RESID 448 (A): CA 52.300 52.300 50.433 1.867 RESID 448 (A): H 8.100 8.100 7.744 0.356 RESID 449 (A): N 123.700 123.700 127.394 -3.694 RESID 449 (A): HA 4.220 4.220 3.913 0.307 RESID 449 (A): CA 55.200 55.200 55.162 0.038 RESID 449 (A): H 8.550 8.550 8.721 -0.171 RESID 450 (T): N 102.500 102.500 107.308 -4.808 RESID 450 (T): HA 4.340 4.340 4.226 0.114 RESID 450 (T): CA 61.300 61.300 63.490 -2.190 RESID 450 (T): H 7.600 7.600 7.829 -0.229 RESID 451 (D): N 118.200 118.200 121.919 -3.719 RESID 451 (D): HA 4.910 4.910 5.015 -0.105 RESID 451 (D): CA 52.000 52.000 51.293 0.707 RESID 451 (D): H 7.060 7.060 7.966 -0.906 RESID 452 (P): HA 4.300 4.300 4.508 -0.208 RESID 452 (P): CA 64.000 64.000 64.276 -0.276 RESID 453 (K): N 117.000 117.000 117.610 -0.610 RESID 453 (K): HA 4.160 4.160 4.300 -0.140 RESID 453 (K): CA 56.700 56.700 56.582 0.118 RESID 453 (K): H 7.880 7.880 8.396 -0.516 RESID 454 (A): N 124.700 124.700 122.125 2.575 RESID 454 (A): HA 4.570 4.570 4.159 0.411 RESID 454 (A): CA 51.200 51.200 52.692 -1.492 RESID 454 (A): H 8.060 8.060 7.938 0.122 RESID 455 (V): N 119.700 119.700 115.667 4.033 RESID 455 (V): HA 4.370 4.370 3.903 0.467 RESID 455 (V): CA 61.400 61.400 62.987 -1.587 RESID 455 (V): H 8.190 8.190 7.741 0.449 RESID 456 (V): N 129.400 129.400 121.214 8.186 RESID 456 (V): HA 4.310 4.310 4.543 -0.233 RESID 456 (V): CA 61.900 61.900 60.677 1.223 RESID 456 (V): H 9.220 9.220 8.873 0.347 RESID 457 (T): N 125.000 125.000 122.069 2.931 RESID 457 (T): HA 5.160 5.160 5.359 -0.199 RESID 457 (T): CA 61.100 61.100 60.911 0.189 RESID 457 (T): H 8.560 8.560 8.434 0.126 RESID 458 (T): N 120.600 120.600 123.110 -2.510 RESID 458 (T): HA 4.550 4.550 4.752 -0.202 RESID 458 (T): CA 60.600 60.600 61.683 -1.083 RESID 458 (T): H 8.560 8.560 8.367 0.193 RESID 459 (Y): N 122.500 122.500 126.572 -4.072 RESID 459 (Y): HA 4.940 4.940 4.852 0.088 RESID 459 (Y): CA 57.800 57.800 57.851 -0.051 RESID 459 (Y): H 8.870 8.870 9.010 -0.140 RESID 460 (E): N 123.200 123.200 125.503 -2.303 RESID 460 (E): HA 4.630 4.630 4.714 -0.084 RESID 460 (E): CA 55.600 55.600 55.936 -0.336 RESID 460 (E): H 9.150 9.150 8.529 0.621 RESID 461 (G): N 112.700 112.700 112.260 0.440 RESID 461 (G): CA 43.900 43.900 44.513 -0.613 RESID 461 (G): H 8.330 8.330 8.393 -0.063 RESID 462 (K): N 118.300 118.300 122.689 -4.389 RESID 462 (K): HA 4.490 4.490 4.241 0.249 RESID 462 (K): CA 54.000 54.000 55.642 -1.642 RESID 462 (K): H 8.050 8.050 8.254 -0.204 RESID 463 (H): N 123.900 123.900 117.009 6.891 RESID 463 (H): HA 4.600 4.600 4.566 0.034 RESID 463 (H): CA 57.200 57.200 55.400 1.800 RESID 463 (H): H 8.470 8.470 8.223 0.247 RESID 464 (N): N 124.400 124.400 120.058 4.342 RESID 464 (N): HA 4.950 4.950 4.822 0.128 RESID 464 (N): CA 51.500 51.500 52.702 -1.202 RESID 464 (N): H 8.360 8.360 8.234 0.126 RESID 465 (H): N 112.100 112.100 115.287 -3.187 RESID 465 (H): HA 4.870 4.870 4.826 0.044 RESID 465 (H): CA 52.900 52.900 53.995 -1.095 RESID 465 (H): H 6.830 6.830 7.750 -0.920 RESID 466 (D): N 120.300 120.300 119.629 0.671 RESID 466 (D): HA 4.620 4.620 4.366 0.254 RESID 466 (D): CA 54.000 54.000 55.767 -1.767 RESID 466 (D): H 8.780 8.780 8.173 0.607 RESID 467 (L): N 124.200 124.200 122.161 2.039 RESID 467 (L): HA 4.040 4.040 4.609 -0.569 RESID 467 (L): CA 54.100 54.100 52.670 1.430 RESID 467 (L): H 8.530 8.530 8.272 0.258 RESID 468 (P): HA 4.350 4.350 4.363 -0.013 RESID 468 (P): CA 63.300 63.300 63.965 -0.665 N HA C CA CB H RESID 409 (D): 2.404 -0.266 ----- 0.386 ----- -0.375 RESID 410 (D): ----- -0.285 ----- -1.144 ----- 0.136 RESID 411 (G): 1.774 ----- ----- -0.490 ----- 0.561 RESID 412 (Y): -0.085 -0.373 ----- 1.814 ----- 0.260 RESID 413 (R): 1.558 0.125 ----- -0.293 ----- 0.328 RESID 414 (W): -2.671 0.487 ----- -0.217 ----- -0.439 RESID 415 (R): -0.930 0.402 ----- 0.274 ----- 0.859 RESID 416 (K): 6.622 0.721 ----- -0.663 ----- 2.094 RESID 417 (Y): -2.998 0.812 ----- -1.552 ----- 1.113 RESID 418 (G): -6.464 ----- ----- 1.098 ----- -1.637 RESID 419 (Q): 1.814 1.231 ----- 0.490 ----- 0.698 RESID 420 (K): -3.622 0.153 ----- -1.827 ----- 0.804 RESID 421 (V): 2.259 -0.242 ----- 3.249 ----- 0.227 RESID 422 (V): 7.065 -0.043 ----- 0.353 ----- 1.112 RESID 423 (K): -2.528 -0.296 ----- 1.930 ----- 0.160 RESID 424 (G): 3.730 ----- ----- -0.929 ----- -0.069 RESID 425 (N): 2.803 0.077 ----- -1.613 ----- -0.257 RESID 426 (P): ----- 0.098 ----- -0.814 ----- ----- RESID 427 (Y): 0.674 0.265 ----- -0.331 ----- 0.227 RESID 428 (P): ----- -0.407 ----- 0.789 ----- ----- RESID 429 (R): 0.409 0.351 ----- -1.024 ----- 0.414 RESID 430 (S): 4.379 0.148 ----- 1.903 ----- 1.109 RESID 431 (Y): -0.530 -0.137 ----- 0.696 ----- -0.454 RESID 432 (Y): -3.948 0.815 ----- -1.065 ----- 0.598 RESID 433 (K): -4.174 0.594 ----- -0.998 ----- 1.310 RESID 434 (C): 1.230 -0.957 ----- 2.276 ----- -0.953 RESID 435 (T): -4.852 -0.647 ----- 1.905 ----- 0.173 RESID 436 (T): 8.784 -0.288 ----- 2.211 ----- 0.859 RESID 437 (P): ----- 0.075 ----- ----- ----- ----- RESID 438 (G): 3.565 ----- ----- 0.697 ----- 0.629 RESID 439 (C): 4.232 -0.282 ----- 2.458 ----- -0.507 RESID 440 (G): 0.019 ----- ----- 0.135 ----- 0.707 RESID 441 (V): 0.033 -0.270 ----- 4.540 ----- 0.556 RESID 442 (R): 3.313 0.237 ----- -0.562 ----- -0.034 RESID 443 (K): -1.084 0.064 ----- -0.957 ----- 0.231 RESID 444 (H): -0.665 0.810 ----- -3.165 ----- 0.333 RESID 445 (V): -1.450 -0.092 ----- 0.958 ----- 0.681 RESID 446 (E): -0.393 0.278 ----- 0.596 ----- -0.080 RESID 447 (R): 1.286 0.272 ----- 0.369 ----- 0.171 RESID 448 (A): 0.682 -0.187 ----- 1.867 ----- 0.356 RESID 449 (A): -3.694 0.307 ----- 0.038 ----- -0.171 RESID 450 (T): -4.808 0.114 ----- -2.190 ----- -0.229 RESID 451 (D): -3.719 -0.105 ----- 0.707 ----- -0.906 RESID 452 (P): ----- -0.208 ----- -0.276 ----- ----- RESID 453 (K): -0.610 -0.140 ----- 0.118 ----- -0.516 RESID 454 (A): 2.575 0.411 ----- -1.492 ----- 0.122 RESID 455 (V): 4.033 0.467 ----- -1.587 ----- 0.449 RESID 456 (V): 8.186 -0.233 ----- 1.223 ----- 0.347 RESID 457 (T): 2.931 -0.199 ----- 0.189 ----- 0.126 RESID 458 (T): -2.510 -0.202 ----- -1.083 ----- 0.193 RESID 459 (Y): -4.072 0.088 ----- -0.051 ----- -0.140 RESID 460 (E): -2.303 -0.084 ----- -0.336 ----- 0.621 RESID 461 (G): 0.440 ----- ----- -0.613 ----- -0.063 RESID 462 (K): -4.389 0.249 ----- -1.642 ----- -0.204 RESID 463 (H): 6.891 0.034 ----- 1.800 ----- 0.247 RESID 464 (N): 4.342 0.128 ----- -1.202 ----- 0.126 RESID 465 (H): -3.187 0.044 ----- -1.095 ----- -0.920 RESID 466 (D): 0.671 0.254 ----- -1.767 ----- 0.607 RESID 467 (L): 2.039 -0.569 ----- 1.430 ----- 0.258 RESID 468 (P): ----- -0.013 ----- -0.665 ----- ----- DATA CS_STAT_INFO N RMS: 3.558 ppm Count: 55 Average Difference: -0.478 +/- 3.558 ppm DATA CS_STAT_INFO HA RMS: 0.394 ppm Count: 65 Average Difference: -0.075 +/- 0.390 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.440 ppm Count: 60 Average Difference: -0.070 +/- 1.450 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.650 ppm Count: 56 Average Difference: -0.220 +/- 0.617 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 408 (L): N 122.600 122.600 126.346 -3.746 RESID 408 (L): HA 4.260 4.260 4.523 -0.263 RESID 408 (L): CA 55.000 55.000 54.270 0.730 RESID 408 (L): H 8.090 8.090 8.787 -0.697 RESID 409 (D): N 122.500 122.500 120.477 2.023 RESID 409 (D): HA 4.640 4.640 4.350 0.290 RESID 409 (D): CA 55.100 55.100 55.791 -0.691 RESID 409 (D): H 8.140 8.140 8.163 -0.023 RESID 410 (D): HA 4.500 4.500 4.664 -0.164 RESID 410 (D): CA 53.200 53.200 53.673 -0.473 RESID 410 (D): H 8.570 8.570 8.234 0.336 RESID 411 (G): N 108.400 108.400 108.477 -0.077 RESID 411 (G): CA 45.300 45.300 45.161 0.139 RESID 411 (G): H 8.520 8.520 7.959 0.561 RESID 412 (Y): N 118.600 118.600 118.217 0.383 RESID 412 (Y): HA 4.350 4.350 4.765 -0.415 RESID 412 (Y): CA 58.000 58.000 56.276 1.724 RESID 412 (Y): H 8.160 8.160 7.925 0.235 RESID 413 (R): N 121.100 121.100 121.867 -0.767 RESID 413 (R): HA 4.780 4.780 4.474 0.306 RESID 413 (R): CA 55.100 55.100 56.361 -1.261 RESID 413 (R): H 8.750 8.750 8.550 0.200 RESID 414 (W): N 120.600 120.600 124.597 -3.997 RESID 414 (W): HA 5.580 5.580 5.565 0.015 RESID 414 (W): CA 56.100 56.100 56.164 -0.064 RESID 414 (W): H 8.250 8.250 8.588 -0.338 RESID 415 (R): N 122.900 122.900 125.004 -2.104 RESID 415 (R): HA 5.280 5.280 4.843 0.437 RESID 415 (R): CA 54.600 54.600 54.268 0.332 RESID 415 (R): H 9.450 9.450 9.498 -0.048 RESID 416 (K): N 134.700 134.700 129.265 5.435 RESID 416 (K): HA 4.360 4.360 3.665 0.695 RESID 416 (K): CA 57.000 57.000 57.294 -0.294 RESID 416 (K): H 11.120 11.120 8.943 2.177 RESID 417 (Y): N 118.600 118.600 121.384 -2.784 RESID 417 (Y): HA 5.260 5.260 4.461 0.799 RESID 417 (Y): CA 56.000 56.000 57.279 -1.280 RESID 417 (Y): H 8.900 8.900 7.580 1.320 RESID 418 (G): N 105.300 105.300 110.778 -5.478 RESID 418 (G): CA 45.900 45.900 44.995 0.905 RESID 418 (G): H 6.990 6.990 8.579 -1.589 RESID 419 (Q): N 122.600 122.600 121.749 0.851 RESID 419 (Q): HA 5.480 5.480 4.216 1.264 RESID 419 (Q): CA 56.600 56.600 55.940 0.660 RESID 419 (Q): H 9.000 9.000 8.222 0.778 RESID 420 (K): N 123.000 123.000 126.982 -3.982 RESID 420 (K): HA 4.900 4.900 4.686 0.214 RESID 420 (K): CA 52.800 52.800 54.771 -1.971 RESID 420 (K): H 9.140 9.140 8.315 0.825 RESID 421 (V): N 122.800 122.800 120.460 2.340 RESID 421 (V): HA 4.280 4.280 4.380 -0.100 RESID 421 (V): CA 63.100 63.100 60.172 2.928 RESID 421 (V): H 8.550 8.550 8.293 0.257 RESID 422 (V): N 128.600 128.600 123.757 4.843 RESID 422 (V): HA 4.570 4.570 4.623 -0.053 RESID 422 (V): CA 60.200 60.200 60.313 -0.113 RESID 422 (V): H 9.500 9.500 8.822 0.678 RESID 423 (K): N 123.800 123.800 126.726 -2.926 RESID 423 (K): HA 3.940 3.940 4.304 -0.364 RESID 423 (K): CA 58.300 58.300 56.340 1.960 RESID 423 (K): H 8.880 8.880 8.567 0.313 RESID 424 (G): N 110.800 110.800 106.251 4.549 RESID 424 (G): CA 45.300 45.300 46.126 -0.826 RESID 424 (G): H 8.600 8.600 8.659 -0.059 RESID 425 (N): N 119.800 119.800 116.990 2.810 RESID 425 (N): HA 5.140 5.140 5.111 0.029 RESID 425 (N): CA 50.100 50.100 51.291 -1.191 RESID 425 (N): H 7.600 7.600 7.796 -0.196 RESID 426 (P): HA 4.300 4.300 4.166 0.134 RESID 426 (P): CA 63.400 63.400 64.600 -1.200 RESID 427 (Y): N 121.100 121.100 117.994 3.106 RESID 427 (Y): HA 4.890 4.890 4.689 0.201 RESID 427 (Y): CA 55.100 55.100 55.215 -0.115 RESID 427 (Y): H 8.120 8.120 8.105 0.015 RESID 428 (P): HA 4.420 4.420 4.936 -0.516 RESID 428 (P): CA 63.300 63.300 62.442 0.858 RESID 429 (R): N 124.900 124.900 125.312 -0.412 RESID 429 (R): HA 4.680 4.680 4.415 0.265 RESID 429 (R): CA 55.000 55.000 56.142 -1.142 RESID 429 (R): H 9.280 9.280 8.924 0.356 RESID 430 (S): N 122.200 122.200 119.228 2.972 RESID 430 (S): HA 4.960 4.960 4.701 0.259 RESID 430 (S): CA 59.300 59.300 57.890 1.410 RESID 430 (S): H 9.100 9.100 8.262 0.838 RESID 431 (Y): N 122.100 122.100 125.322 -3.222 RESID 431 (Y): HA 4.660 4.660 4.745 -0.085 RESID 431 (Y): CA 57.400 57.400 57.065 0.335 RESID 431 (Y): H 7.590 7.590 8.025 -0.435 RESID 432 (Y): N 120.300 120.300 124.250 -3.950 RESID 432 (Y): HA 5.720 5.720 4.728 0.992 RESID 432 (Y): CA 57.100 57.100 58.484 -1.384 RESID 432 (Y): H 9.370 9.370 8.179 1.191 RESID 433 (K): N 121.500 121.500 124.354 -2.854 RESID 433 (K): HA 5.830 5.830 5.325 0.505 RESID 433 (K): CA 54.200 54.200 55.251 -1.051 RESID 433 (K): H 9.960 9.960 8.510 1.450 RESID 434 (C): N 128.700 128.700 124.660 4.040 RESID 434 (C): HA 4.200 4.200 5.430 -1.230 RESID 434 (C): CA 60.300 60.300 56.210 4.090 RESID 434 (C): H 8.440 8.440 9.333 -0.893 RESID 435 (T): N 118.000 118.000 122.917 -4.917 RESID 435 (T): HA 4.270 4.270 5.018 -0.748 RESID 435 (T): CA 62.800 62.800 60.909 1.891 RESID 435 (T): H 8.200 8.200 8.110 0.090 RESID 436 (T): N 127.500 127.500 116.968 10.532 RESID 436 (T): HA 4.230 4.230 4.478 -0.248 RESID 436 (T): CA 63.300 63.300 60.455 2.845 RESID 436 (T): H 8.880 8.880 7.773 1.107 RESID 437 (P): HA 4.270 4.270 4.220 0.050 RESID 438 (G): N 112.800 112.800 104.190 8.610 RESID 438 (G): CA 45.400 45.400 44.148 1.252 RESID 438 (G): H 8.870 8.870 8.191 0.679 RESID 439 (C): N 123.900 123.900 119.408 4.492 RESID 439 (C): HA 4.600 4.600 4.797 -0.197 RESID 439 (C): CA 60.700 60.700 58.745 1.955 RESID 439 (C): H 7.870 7.870 7.829 0.041 RESID 440 (G): N 113.300 113.300 112.990 0.310 RESID 440 (G): CA 45.400 45.400 45.366 0.034 RESID 440 (G): H 9.070 9.070 8.380 0.690 RESID 441 (V): N 123.400 123.400 123.052 0.348 RESID 441 (V): HA 4.110 4.110 4.491 -0.381 RESID 441 (V): CA 65.500 65.500 60.817 4.683 RESID 441 (V): H 8.230 8.230 8.052 0.178 RESID 442 (R): N 126.100 126.100 121.582 4.518 RESID 442 (R): HA 5.650 5.650 5.581 0.069 RESID 442 (R): CA 54.300 54.300 54.337 -0.037 RESID 442 (R): H 8.340 8.340 8.393 -0.053 RESID 443 (K): N 120.700 120.700 119.386 1.314 RESID 443 (K): HA 5.110 5.110 4.857 0.253 RESID 443 (K): CA 54.000 54.000 54.860 -0.860 RESID 443 (K): H 9.340 9.340 8.664 0.676 RESID 444 (H): N 122.000 122.000 119.025 2.975 RESID 444 (H): HA 5.700 5.700 4.996 0.704 RESID 444 (H): CA 51.000 51.000 54.294 -3.294 RESID 444 (H): H 8.860 8.860 8.184 0.676 RESID 445 (V): N 121.200 121.200 124.311 -3.111 RESID 445 (V): HA 4.810 4.810 5.049 -0.239 RESID 445 (V): CA 61.600 61.600 60.527 1.073 RESID 445 (V): H 8.560 8.560 8.120 0.440 RESID 446 (E): N 125.100 125.100 125.493 -0.393 RESID 446 (E): HA 4.910 4.910 4.797 0.113 RESID 446 (E): CA 54.400 54.400 54.293 0.107 RESID 446 (E): H 8.680 8.680 8.857 -0.177 RESID 447 (R): N 122.400 122.400 121.914 0.486 RESID 447 (R): HA 4.690 4.690 4.286 0.404 RESID 447 (R): CA 55.400 55.400 54.981 0.419 RESID 447 (R): H 8.660 8.660 8.732 -0.072 RESID 448 (A): N 125.000 125.000 127.463 -2.463 RESID 448 (A): HA 4.220 4.220 4.069 0.151 RESID 448 (A): CA 52.300 52.300 52.651 -0.351 RESID 448 (A): H 8.100 8.100 8.567 -0.467 RESID 449 (A): N 123.700 123.700 124.960 -1.260 RESID 449 (A): HA 4.220 4.220 4.183 0.037 RESID 449 (A): CA 55.200 55.200 53.925 1.275 RESID 449 (A): H 8.550 8.550 8.635 -0.085 RESID 450 (T): N 102.500 102.500 106.641 -4.141 RESID 450 (T): HA 4.340 4.340 4.562 -0.222 RESID 450 (T): CA 61.300 61.300 61.289 0.011 RESID 450 (T): H 7.600 7.600 7.771 -0.171 RESID 451 (D): N 118.200 118.200 121.215 -3.015 RESID 451 (D): HA 4.910 4.910 4.827 0.083 RESID 451 (D): CA 52.000 52.000 53.895 -1.895 RESID 451 (D): H 7.060 7.060 7.659 -0.599 RESID 452 (P): HA 4.300 4.300 4.108 0.192 RESID 452 (P): CA 64.000 64.000 63.967 0.033 RESID 453 (K): N 117.000 117.000 116.278 0.722 RESID 453 (K): HA 4.160 4.160 4.296 -0.136 RESID 453 (K): CA 56.700 56.700 56.407 0.293 RESID 453 (K): H 7.880 7.880 8.050 -0.170 RESID 454 (A): N 124.700 124.700 122.608 2.092 RESID 454 (A): HA 4.570 4.570 4.196 0.374 RESID 454 (A): CA 51.200 51.200 53.086 -1.886 RESID 454 (A): H 8.060 8.060 7.399 0.661 RESID 455 (V): N 119.700 119.700 115.911 3.789 RESID 455 (V): HA 4.370 4.370 3.913 0.457 RESID 455 (V): CA 61.400 61.400 62.393 -0.993 RESID 455 (V): H 8.190 8.190 7.782 0.408 RESID 456 (V): N 129.400 129.400 124.059 5.341 RESID 456 (V): HA 4.310 4.310 4.536 -0.226 RESID 456 (V): CA 61.900 61.900 59.867 2.033 RESID 456 (V): H 9.220 9.220 8.843 0.377 RESID 457 (T): N 125.000 125.000 123.112 1.888 RESID 457 (T): HA 5.160 5.160 5.308 -0.148 RESID 457 (T): CA 61.100 61.100 60.803 0.297 RESID 457 (T): H 8.560 8.560 8.268 0.292 RESID 458 (T): N 120.600 120.600 123.000 -2.400 RESID 458 (T): HA 4.550 4.550 4.624 -0.074 RESID 458 (T): CA 60.600 60.600 62.038 -1.438 RESID 458 (T): H 8.560 8.560 8.719 -0.159 RESID 459 (Y): N 122.500 122.500 126.565 -4.065 RESID 459 (Y): HA 4.940 4.940 4.701 0.239 RESID 459 (Y): CA 57.800 57.800 58.096 -0.296 RESID 459 (Y): H 8.870 8.870 8.953 -0.083 RESID 460 (E): N 123.200 123.200 125.953 -2.753 RESID 460 (E): HA 4.630 4.630 4.670 -0.040 RESID 460 (E): CA 55.600 55.600 55.201 0.399 RESID 460 (E): H 9.150 9.150 8.589 0.561 RESID 461 (G): N 112.700 112.700 111.627 1.073 RESID 461 (G): CA 43.900 43.900 44.312 -0.412 RESID 461 (G): H 8.330 8.330 8.016 0.314 RESID 462 (K): N 118.300 118.300 121.702 -3.402 RESID 462 (K): HA 4.490 4.490 4.273 0.217 RESID 462 (K): CA 54.000 54.000 55.382 -1.382 RESID 462 (K): H 8.050 8.050 8.290 -0.240 RESID 463 (H): N 123.900 123.900 117.856 6.044 RESID 463 (H): HA 4.600 4.600 4.723 -0.123 RESID 463 (H): CA 57.200 57.200 55.344 1.855 RESID 463 (H): H 8.470 8.470 8.262 0.208 RESID 464 (N): N 124.400 124.400 118.552 5.848 RESID 464 (N): HA 4.950 4.950 4.879 0.071 RESID 464 (N): CA 51.500 51.500 53.030 -1.530 RESID 464 (N): H 8.360 8.360 8.987 -0.627 RESID 465 (H): N 112.100 112.100 116.470 -4.370 RESID 465 (H): HA 4.870 4.870 4.700 0.170 RESID 465 (H): CA 52.900 52.900 55.782 -2.882 RESID 465 (H): H 6.830 6.830 7.587 -0.757 RESID 466 (D): N 120.300 120.300 117.607 2.693 RESID 466 (D): HA 4.620 4.620 4.531 0.089 RESID 466 (D): CA 54.000 54.000 53.417 0.583 RESID 466 (D): H 8.780 8.780 7.899 0.881 RESID 467 (L): N 124.200 124.200 122.530 1.670 RESID 467 (L): HA 4.040 4.040 4.896 -0.857 RESID 467 (L): CA 54.100 54.100 53.187 0.913 RESID 467 (L): H 8.530 8.530 8.261 0.269 RESID 468 (P): HA 4.350 4.350 5.142 -0.792 RESID 468 (P): CA 63.300 63.300 62.616 0.684 N HA C CA CB H RESID 409 (D): 2.023 0.290 ----- -0.691 ----- -0.023 RESID 410 (D): ----- -0.164 ----- -0.473 ----- 0.336 RESID 411 (G): -0.077 ----- ----- 0.139 ----- 0.561 RESID 412 (Y): 0.383 -0.415 ----- 1.724 ----- 0.235 RESID 413 (R): -0.767 0.306 ----- -1.261 ----- 0.200 RESID 414 (W): -3.997 0.015 ----- -0.064 ----- -0.338 RESID 415 (R): -2.104 0.437 ----- 0.332 ----- -0.048 RESID 416 (K): 5.435 0.695 ----- -0.294 ----- 2.177 RESID 417 (Y): -2.784 0.799 ----- -1.280 ----- 1.320 RESID 418 (G): -5.478 ----- ----- 0.905 ----- -1.589 RESID 419 (Q): 0.851 1.264 ----- 0.660 ----- 0.778 RESID 420 (K): -3.982 0.214 ----- -1.971 ----- 0.825 RESID 421 (V): 2.340 -0.100 ----- 2.928 ----- 0.257 RESID 422 (V): 4.843 -0.053 ----- -0.113 ----- 0.678 RESID 423 (K): -2.926 -0.364 ----- 1.960 ----- 0.313 RESID 424 (G): 4.549 ----- ----- -0.826 ----- -0.059 RESID 425 (N): 2.810 0.029 ----- -1.191 ----- -0.196 RESID 426 (P): ----- 0.134 ----- -1.200 ----- ----- RESID 427 (Y): 3.106 0.201 ----- -0.115 ----- 0.015 RESID 428 (P): ----- -0.516 ----- 0.858 ----- ----- RESID 429 (R): -0.412 0.265 ----- -1.142 ----- 0.356 RESID 430 (S): 2.972 0.259 ----- 1.410 ----- 0.838 RESID 431 (Y): -3.222 -0.085 ----- 0.335 ----- -0.435 RESID 432 (Y): -3.950 0.992 ----- -1.384 ----- 1.191 RESID 433 (K): -2.854 0.505 ----- -1.051 ----- 1.450 RESID 434 (C): 4.040 -1.230 ----- 4.090 ----- -0.893 RESID 435 (T): -4.917 -0.748 ----- 1.891 ----- 0.090 RESID 436 (T): 10.532 -0.248 ----- 2.845 ----- 1.107 RESID 437 (P): ----- 0.050 ----- ----- ----- ----- RESID 438 (G): 8.610 ----- ----- 1.252 ----- 0.679 RESID 439 (C): 4.492 -0.197 ----- 1.955 ----- 0.041 RESID 440 (G): 0.310 ----- ----- 0.034 ----- 0.690 RESID 441 (V): 0.348 -0.381 ----- 4.683 ----- 0.178 RESID 442 (R): 4.518 0.069 ----- -0.037 ----- -0.053 RESID 443 (K): 1.314 0.253 ----- -0.860 ----- 0.676 RESID 444 (H): 2.975 0.704 ----- -3.294 ----- 0.676 RESID 445 (V): -3.111 -0.239 ----- 1.073 ----- 0.440 RESID 446 (E): -0.393 0.113 ----- 0.107 ----- -0.177 RESID 447 (R): 0.486 0.404 ----- 0.419 ----- -0.072 RESID 448 (A): -2.463 0.151 ----- -0.351 ----- -0.467 RESID 449 (A): -1.260 0.037 ----- 1.275 ----- -0.085 RESID 450 (T): -4.141 -0.222 ----- 0.011 ----- -0.171 RESID 451 (D): -3.015 0.083 ----- -1.895 ----- -0.599 RESID 452 (P): ----- 0.192 ----- 0.033 ----- ----- RESID 453 (K): 0.722 -0.136 ----- 0.293 ----- -0.170 RESID 454 (A): 2.092 0.374 ----- -1.886 ----- 0.661 RESID 455 (V): 3.789 0.457 ----- -0.993 ----- 0.408 RESID 456 (V): 5.341 -0.226 ----- 2.033 ----- 0.377 RESID 457 (T): 1.888 -0.148 ----- 0.297 ----- 0.292 RESID 458 (T): -2.400 -0.074 ----- -1.438 ----- -0.159 RESID 459 (Y): -4.065 0.239 ----- -0.296 ----- -0.083 RESID 460 (E): -2.753 -0.040 ----- 0.399 ----- 0.561 RESID 461 (G): 1.073 ----- ----- -0.412 ----- 0.314 RESID 462 (K): -3.402 0.217 ----- -1.382 ----- -0.240 RESID 463 (H): 6.044 -0.123 ----- 1.855 ----- 0.208 RESID 464 (N): 5.848 0.071 ----- -1.530 ----- -0.627 RESID 465 (H): -4.370 0.170 ----- -2.882 ----- -0.757 RESID 466 (D): 2.693 0.089 ----- 0.583 ----- 0.881 RESID 467 (L): 1.670 -0.857 ----- 0.913 ----- 0.269 RESID 468 (P): ----- -0.792 ----- 0.684 ----- ----- DATA CS_STAT_INFO N RMS: 3.709 ppm Count: 55 Average Difference: -0.464 +/- 3.714 ppm DATA CS_STAT_INFO HA RMS: 0.423 ppm Count: 65 Average Difference: -0.049 +/- 0.424 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.521 ppm Count: 60 Average Difference: -0.140 +/- 1.528 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.663 ppm Count: 56 Average Difference: -0.217 +/- 0.632 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 408 (L): N 122.600 122.600 120.333 2.267 RESID 408 (L): HA 4.260 4.260 4.737 -0.477 RESID 408 (L): CA 55.000 55.000 54.809 0.191 RESID 408 (L): H 8.090 8.090 7.983 0.107 RESID 409 (D): N 122.500 122.500 121.160 1.340 RESID 409 (D): HA 4.640 4.640 4.906 -0.266 RESID 409 (D): CA 55.100 55.100 54.235 0.865 RESID 409 (D): H 8.140 8.140 8.100 0.040 RESID 410 (D): HA 4.500 4.500 4.421 0.079 RESID 410 (D): CA 53.200 53.200 55.396 -2.196 RESID 410 (D): H 8.570 8.570 8.429 0.141 RESID 411 (G): N 108.400 108.400 103.838 4.562 RESID 411 (G): CA 45.300 45.300 44.649 0.651 RESID 411 (G): H 8.520 8.520 8.002 0.518 RESID 412 (Y): N 118.600 118.600 118.869 -0.269 RESID 412 (Y): HA 4.350 4.350 4.592 -0.242 RESID 412 (Y): CA 58.000 58.000 56.291 1.709 RESID 412 (Y): H 8.160 8.160 7.859 0.301 RESID 413 (R): N 121.100 121.100 120.343 0.757 RESID 413 (R): HA 4.780 4.780 4.676 0.104 RESID 413 (R): CA 55.100 55.100 55.169 -0.069 RESID 413 (R): H 8.750 8.750 8.493 0.257 RESID 414 (W): N 120.600 120.600 123.308 -2.708 RESID 414 (W): HA 5.580 5.580 5.246 0.334 RESID 414 (W): CA 56.100 56.100 56.538 -0.438 RESID 414 (W): H 8.250 8.250 8.695 -0.445 RESID 415 (R): N 122.900 122.900 123.202 -0.302 RESID 415 (R): HA 5.280 5.280 4.836 0.444 RESID 415 (R): CA 54.600 54.600 54.751 -0.151 RESID 415 (R): H 9.450 9.450 9.348 0.102 RESID 416 (K): N 134.700 134.700 127.692 7.008 RESID 416 (K): HA 4.360 4.360 4.058 0.302 RESID 416 (K): CA 57.000 57.000 56.331 0.668 RESID 416 (K): H 11.120 11.120 8.849 2.271 RESID 417 (Y): N 118.600 118.600 125.231 -6.631 RESID 417 (Y): HA 5.260 5.260 4.633 0.627 RESID 417 (Y): CA 56.000 56.000 57.140 -1.140 RESID 417 (Y): H 8.900 8.900 8.078 0.822 RESID 418 (G): N 105.300 105.300 108.414 -3.114 RESID 418 (G): CA 45.900 45.900 44.588 1.312 RESID 418 (G): H 6.990 6.990 8.400 -1.410 RESID 419 (Q): N 122.600 122.600 120.033 2.567 RESID 419 (Q): HA 5.480 5.480 4.557 0.923 RESID 419 (Q): CA 56.600 56.600 55.844 0.756 RESID 419 (Q): H 9.000 9.000 8.190 0.810 RESID 420 (K): N 123.000 123.000 125.470 -2.470 RESID 420 (K): HA 4.900 4.900 4.586 0.314 RESID 420 (K): CA 52.800 52.800 56.757 -3.957 RESID 420 (K): H 9.140 9.140 8.668 0.472 RESID 421 (V): N 122.800 122.800 121.076 1.724 RESID 421 (V): HA 4.280 4.280 4.300 -0.020 RESID 421 (V): CA 63.100 63.100 59.877 3.223 RESID 421 (V): H 8.550 8.550 8.239 0.311 RESID 422 (V): N 128.600 128.600 121.996 6.604 RESID 422 (V): HA 4.570 4.570 4.562 0.008 RESID 422 (V): CA 60.200 60.200 60.605 -0.405 RESID 422 (V): H 9.500 9.500 8.023 1.477 RESID 423 (K): N 123.800 123.800 127.603 -3.803 RESID 423 (K): HA 3.940 3.940 4.292 -0.352 RESID 423 (K): CA 58.300 58.300 57.103 1.197 RESID 423 (K): H 8.880 8.880 8.868 0.012 RESID 424 (G): N 110.800 110.800 111.451 -0.651 RESID 424 (G): CA 45.300 45.300 45.320 -0.020 RESID 424 (G): H 8.600 8.600 8.712 -0.112 RESID 425 (N): N 119.800 119.800 119.185 0.615 RESID 425 (N): HA 5.140 5.140 5.109 0.031 RESID 425 (N): CA 50.100 50.100 50.992 -0.892 RESID 425 (N): H 7.600 7.600 7.830 -0.230 RESID 426 (P): HA 4.300 4.300 4.258 0.042 RESID 426 (P): CA 63.400 63.400 64.224 -0.824 RESID 427 (Y): N 121.100 121.100 122.175 -1.075 RESID 427 (Y): HA 4.890 4.890 4.619 0.271 RESID 427 (Y): CA 55.100 55.100 56.347 -1.247 RESID 427 (Y): H 8.120 8.120 7.713 0.407 RESID 428 (P): HA 4.420 4.420 4.749 -0.329 RESID 428 (P): CA 63.300 63.300 62.510 0.790 RESID 429 (R): N 124.900 124.900 125.488 -0.588 RESID 429 (R): HA 4.680 4.680 4.202 0.478 RESID 429 (R): CA 55.000 55.000 56.412 -1.412 RESID 429 (R): H 9.280 9.280 8.273 1.007 RESID 430 (S): N 122.200 122.200 120.192 2.008 RESID 430 (S): HA 4.960 4.960 4.588 0.372 RESID 430 (S): CA 59.300 59.300 57.383 1.917 RESID 430 (S): H 9.100 9.100 7.950 1.150 RESID 431 (Y): N 122.100 122.100 125.530 -3.430 RESID 431 (Y): HA 4.660 4.660 4.604 0.056 RESID 431 (Y): CA 57.400 57.400 57.376 0.024 RESID 431 (Y): H 7.590 7.590 8.266 -0.676 RESID 432 (Y): N 120.300 120.300 122.154 -1.854 RESID 432 (Y): HA 5.720 5.720 4.643 1.077 RESID 432 (Y): CA 57.100 57.100 60.035 -2.935 RESID 432 (Y): H 9.370 9.370 8.282 1.088 RESID 433 (K): N 121.500 121.500 119.500 2.000 RESID 433 (K): HA 5.830 5.830 5.124 0.706 RESID 433 (K): CA 54.200 54.200 55.930 -1.730 RESID 433 (K): H 9.960 9.960 8.651 1.309 RESID 434 (C): N 128.700 128.700 126.015 2.685 RESID 434 (C): HA 4.200 4.200 5.356 -1.156 RESID 434 (C): CA 60.300 60.300 57.571 2.729 RESID 434 (C): H 8.440 8.440 9.095 -0.655 RESID 435 (T): N 118.000 118.000 121.290 -3.290 RESID 435 (T): HA 4.270 4.270 5.021 -0.751 RESID 435 (T): CA 62.800 62.800 61.276 1.524 RESID 435 (T): H 8.200 8.200 8.050 0.150 RESID 436 (T): N 127.500 127.500 119.232 8.268 RESID 436 (T): HA 4.230 4.230 4.455 -0.225 RESID 436 (T): CA 63.300 63.300 61.868 1.432 RESID 436 (T): H 8.880 8.880 8.012 0.868 RESID 437 (P): HA 4.270 4.270 4.111 0.159 RESID 438 (G): N 112.800 112.800 110.061 2.739 RESID 438 (G): CA 45.400 45.400 44.499 0.901 RESID 438 (G): H 8.870 8.870 8.222 0.648 RESID 439 (C): N 123.900 123.900 119.766 4.134 RESID 439 (C): HA 4.600 4.600 4.855 -0.255 RESID 439 (C): CA 60.700 60.700 58.461 2.239 RESID 439 (C): H 7.870 7.870 8.618 -0.748 RESID 440 (G): N 113.300 113.300 114.047 -0.747 RESID 440 (G): CA 45.400 45.400 45.022 0.379 RESID 440 (G): H 9.070 9.070 8.339 0.731 RESID 441 (V): N 123.400 123.400 123.233 0.167 RESID 441 (V): HA 4.110 4.110 4.294 -0.184 RESID 441 (V): CA 65.500 65.500 60.551 4.949 RESID 441 (V): H 8.230 8.230 7.580 0.650 RESID 442 (R): N 126.100 126.100 122.508 3.592 RESID 442 (R): HA 5.650 5.650 5.210 0.440 RESID 442 (R): CA 54.300 54.300 54.352 -0.052 RESID 442 (R): H 8.340 8.340 8.547 -0.207 RESID 443 (K): N 120.700 120.700 121.571 -0.871 RESID 443 (K): HA 5.110 5.110 4.952 0.158 RESID 443 (K): CA 54.000 54.000 55.137 -1.137 RESID 443 (K): H 9.340 9.340 8.623 0.717 RESID 444 (H): N 122.000 122.000 122.038 -0.038 RESID 444 (H): HA 5.700 5.700 5.213 0.487 RESID 444 (H): CA 51.000 51.000 54.300 -3.300 RESID 444 (H): H 8.860 8.860 8.145 0.715 RESID 445 (V): N 121.200 121.200 123.889 -2.689 RESID 445 (V): HA 4.810 4.810 5.230 -0.420 RESID 445 (V): CA 61.600 61.600 61.120 0.480 RESID 445 (V): H 8.560 8.560 8.065 0.495 RESID 446 (E): N 125.100 125.100 125.627 -0.527 RESID 446 (E): HA 4.910 4.910 4.713 0.197 RESID 446 (E): CA 54.400 54.400 53.933 0.467 RESID 446 (E): H 8.680 8.680 8.636 0.044 RESID 447 (R): N 122.400 122.400 119.433 2.967 RESID 447 (R): HA 4.690 4.690 4.546 0.144 RESID 447 (R): CA 55.400 55.400 54.506 0.894 RESID 447 (R): H 8.660 8.660 8.364 0.296 RESID 448 (A): N 125.000 125.000 123.173 1.827 RESID 448 (A): HA 4.220 4.220 4.520 -0.300 RESID 448 (A): CA 52.300 52.300 50.297 2.003 RESID 448 (A): H 8.100 8.100 8.107 -0.007 RESID 449 (A): N 123.700 123.700 127.722 -4.022 RESID 449 (A): HA 4.220 4.220 4.117 0.103 RESID 449 (A): CA 55.200 55.200 54.946 0.254 RESID 449 (A): H 8.550 8.550 8.746 -0.196 RESID 450 (T): N 102.500 102.500 108.075 -5.575 RESID 450 (T): HA 4.340 4.340 4.251 0.089 RESID 450 (T): CA 61.300 61.300 63.228 -1.928 RESID 450 (T): H 7.600 7.600 7.874 -0.274 RESID 451 (D): N 118.200 118.200 120.610 -2.410 RESID 451 (D): HA 4.910 4.910 5.039 -0.129 RESID 451 (D): CA 52.000 52.000 50.979 1.021 RESID 451 (D): H 7.060 7.060 7.947 -0.887 RESID 452 (P): HA 4.300 4.300 4.286 0.014 RESID 452 (P): CA 64.000 64.000 64.370 -0.370 RESID 453 (K): N 117.000 117.000 115.732 1.268 RESID 453 (K): HA 4.160 4.160 4.201 -0.041 RESID 453 (K): CA 56.700 56.700 56.925 -0.225 RESID 453 (K): H 7.880 7.880 8.441 -0.561 RESID 454 (A): N 124.700 124.700 123.124 1.576 RESID 454 (A): HA 4.570 4.570 4.589 -0.019 RESID 454 (A): CA 51.200 51.200 51.138 0.062 RESID 454 (A): H 8.060 8.060 7.318 0.742 RESID 455 (V): N 119.700 119.700 122.524 -2.824 RESID 455 (V): HA 4.370 4.370 4.531 -0.161 RESID 455 (V): CA 61.400 61.400 61.061 0.339 RESID 455 (V): H 8.190 8.190 8.312 -0.122 RESID 456 (V): N 129.400 129.400 121.558 7.842 RESID 456 (V): HA 4.310 4.310 4.627 -0.317 RESID 456 (V): CA 61.900 61.900 60.968 0.932 RESID 456 (V): H 9.220 9.220 8.747 0.473 RESID 457 (T): N 125.000 125.000 124.375 0.625 RESID 457 (T): HA 5.160 5.160 5.314 -0.154 RESID 457 (T): CA 61.100 61.100 60.691 0.409 RESID 457 (T): H 8.560 8.560 8.339 0.221 RESID 458 (T): N 120.600 120.600 122.990 -2.390 RESID 458 (T): HA 4.550 4.550 4.680 -0.130 RESID 458 (T): CA 60.600 60.600 61.304 -0.704 RESID 458 (T): H 8.560 8.560 8.546 0.014 RESID 459 (Y): N 122.500 122.500 126.407 -3.907 RESID 459 (Y): HA 4.940 4.940 4.779 0.161 RESID 459 (Y): CA 57.800 57.800 57.981 -0.181 RESID 459 (Y): H 8.870 8.870 8.897 -0.027 RESID 460 (E): N 123.200 123.200 125.738 -2.538 RESID 460 (E): HA 4.630 4.630 4.738 -0.108 RESID 460 (E): CA 55.600 55.600 55.858 -0.259 RESID 460 (E): H 9.150 9.150 8.568 0.582 RESID 461 (G): N 112.700 112.700 111.205 1.495 RESID 461 (G): CA 43.900 43.900 44.650 -0.750 RESID 461 (G): H 8.330 8.330 8.357 -0.027 RESID 462 (K): N 118.300 118.300 123.318 -5.018 RESID 462 (K): HA 4.490 4.490 4.367 0.123 RESID 462 (K): CA 54.000 54.000 55.750 -1.750 RESID 462 (K): H 8.050 8.050 8.183 -0.133 RESID 463 (H): N 123.900 123.900 121.388 2.512 RESID 463 (H): HA 4.600 4.600 4.541 0.059 RESID 463 (H): CA 57.200 57.200 56.640 0.560 RESID 463 (H): H 8.470 8.470 8.374 0.096 RESID 464 (N): N 124.400 124.400 118.135 6.265 RESID 464 (N): HA 4.950 4.950 4.807 0.143 RESID 464 (N): CA 51.500 51.500 53.624 -2.124 RESID 464 (N): H 8.360 8.360 8.599 -0.239 RESID 465 (H): N 112.100 112.100 117.484 -5.384 RESID 465 (H): HA 4.870 4.870 4.827 0.043 RESID 465 (H): CA 52.900 52.900 53.685 -0.785 RESID 465 (H): H 6.830 6.830 7.871 -1.041 RESID 466 (D): N 120.300 120.300 118.936 1.364 RESID 466 (D): HA 4.620 4.620 4.205 0.415 RESID 466 (D): CA 54.000 54.000 56.847 -2.847 RESID 466 (D): H 8.780 8.780 8.046 0.735 RESID 467 (L): N 124.200 124.200 120.897 3.303 RESID 467 (L): HA 4.040 4.040 4.935 -0.895 RESID 467 (L): CA 54.100 54.100 52.293 1.807 RESID 467 (L): H 8.530 8.530 8.007 0.523 RESID 468 (P): HA 4.350 4.350 4.520 -0.170 RESID 468 (P): CA 63.300 63.300 63.247 0.053 N HA C CA CB H RESID 409 (D): 1.340 -0.266 ----- 0.865 ----- 0.040 RESID 410 (D): ----- 0.079 ----- -2.196 ----- 0.141 RESID 411 (G): 4.562 ----- ----- 0.651 ----- 0.518 RESID 412 (Y): -0.269 -0.242 ----- 1.709 ----- 0.301 RESID 413 (R): 0.757 0.104 ----- -0.069 ----- 0.257 RESID 414 (W): -2.708 0.334 ----- -0.438 ----- -0.445 RESID 415 (R): -0.302 0.444 ----- -0.151 ----- 0.102 RESID 416 (K): 7.008 0.302 ----- 0.668 ----- 2.271 RESID 417 (Y): -6.631 0.627 ----- -1.140 ----- 0.822 RESID 418 (G): -3.114 ----- ----- 1.312 ----- -1.410 RESID 419 (Q): 2.567 0.923 ----- 0.756 ----- 0.810 RESID 420 (K): -2.470 0.314 ----- -3.957 ----- 0.472 RESID 421 (V): 1.724 -0.020 ----- 3.223 ----- 0.311 RESID 422 (V): 6.604 0.008 ----- -0.405 ----- 1.477 RESID 423 (K): -3.803 -0.352 ----- 1.197 ----- 0.012 RESID 424 (G): -0.651 ----- ----- -0.020 ----- -0.112 RESID 425 (N): 0.615 0.031 ----- -0.892 ----- -0.230 RESID 426 (P): ----- 0.042 ----- -0.824 ----- ----- RESID 427 (Y): -1.075 0.271 ----- -1.247 ----- 0.407 RESID 428 (P): ----- -0.329 ----- 0.790 ----- ----- RESID 429 (R): -0.588 0.478 ----- -1.412 ----- 1.007 RESID 430 (S): 2.008 0.372 ----- 1.917 ----- 1.150 RESID 431 (Y): -3.430 0.056 ----- 0.024 ----- -0.676 RESID 432 (Y): -1.854 1.077 ----- -2.935 ----- 1.088 RESID 433 (K): 2.000 0.706 ----- -1.730 ----- 1.309 RESID 434 (C): 2.685 -1.156 ----- 2.729 ----- -0.655 RESID 435 (T): -3.290 -0.751 ----- 1.524 ----- 0.150 RESID 436 (T): 8.268 -0.225 ----- 1.432 ----- 0.868 RESID 437 (P): ----- 0.159 ----- ----- ----- ----- RESID 438 (G): 2.739 ----- ----- 0.901 ----- 0.648 RESID 439 (C): 4.134 -0.255 ----- 2.239 ----- -0.748 RESID 440 (G): -0.747 ----- ----- 0.379 ----- 0.731 RESID 441 (V): 0.167 -0.184 ----- 4.949 ----- 0.650 RESID 442 (R): 3.592 0.440 ----- -0.052 ----- -0.207 RESID 443 (K): -0.871 0.158 ----- -1.137 ----- 0.717 RESID 444 (H): -0.038 0.487 ----- -3.300 ----- 0.715 RESID 445 (V): -2.689 -0.420 ----- 0.480 ----- 0.495 RESID 446 (E): -0.527 0.197 ----- 0.467 ----- 0.044 RESID 447 (R): 2.967 0.144 ----- 0.894 ----- 0.296 RESID 448 (A): 1.827 -0.300 ----- 2.003 ----- -0.007 RESID 449 (A): -4.022 0.103 ----- 0.254 ----- -0.196 RESID 450 (T): -5.575 0.089 ----- -1.928 ----- -0.274 RESID 451 (D): -2.410 -0.129 ----- 1.021 ----- -0.887 RESID 452 (P): ----- 0.014 ----- -0.370 ----- ----- RESID 453 (K): 1.268 -0.041 ----- -0.225 ----- -0.561 RESID 454 (A): 1.576 -0.019 ----- 0.062 ----- 0.742 RESID 455 (V): -2.824 -0.161 ----- 0.339 ----- -0.122 RESID 456 (V): 7.842 -0.317 ----- 0.932 ----- 0.473 RESID 457 (T): 0.625 -0.154 ----- 0.409 ----- 0.221 RESID 458 (T): -2.390 -0.130 ----- -0.704 ----- 0.014 RESID 459 (Y): -3.907 0.161 ----- -0.181 ----- -0.027 RESID 460 (E): -2.538 -0.108 ----- -0.259 ----- 0.582 RESID 461 (G): 1.495 ----- ----- -0.750 ----- -0.027 RESID 462 (K): -5.018 0.123 ----- -1.750 ----- -0.133 RESID 463 (H): 2.512 0.059 ----- 0.560 ----- 0.096 RESID 464 (N): 6.265 0.143 ----- -2.124 ----- -0.239 RESID 465 (H): -5.384 0.043 ----- -0.785 ----- -1.041 RESID 466 (D): 1.364 0.415 ----- -2.847 ----- 0.735 RESID 467 (L): 3.303 -0.895 ----- 1.807 ----- 0.523 RESID 468 (P): ----- -0.170 ----- 0.053 ----- ----- DATA CS_STAT_INFO N RMS: 3.443 ppm Count: 55 Average Difference: -0.272 +/- 3.464 ppm DATA CS_STAT_INFO HA RMS: 0.389 ppm Count: 65 Average Difference: -0.055 +/- 0.388 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.574 ppm Count: 60 Average Difference: -0.049 +/- 1.587 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.688 ppm Count: 56 Average Difference: -0.238 +/- 0.651 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 408 (L): N 122.600 122.600 119.108 3.492 RESID 408 (L): HA 4.260 4.260 4.223 0.037 RESID 408 (L): CA 55.000 55.000 56.489 -1.489 RESID 408 (L): H 8.090 8.090 8.308 -0.218 RESID 409 (D): N 122.500 122.500 119.392 3.108 RESID 409 (D): HA 4.640 4.640 4.767 -0.127 RESID 409 (D): CA 55.100 55.100 54.370 0.730 RESID 409 (D): H 8.140 8.140 7.998 0.142 RESID 410 (D): HA 4.500 4.500 4.968 -0.468 RESID 410 (D): CA 53.200 53.200 53.609 -0.409 RESID 410 (D): H 8.570 8.570 8.707 -0.137 RESID 411 (G): N 108.400 108.400 108.024 0.376 RESID 411 (G): CA 45.300 45.300 46.434 -1.134 RESID 411 (G): H 8.520 8.520 8.679 -0.159 RESID 412 (Y): N 118.600 118.600 119.407 -0.807 RESID 412 (Y): HA 4.350 4.350 4.903 -0.553 RESID 412 (Y): CA 58.000 58.000 55.635 2.365 RESID 412 (Y): H 8.160 8.160 8.096 0.064 RESID 413 (R): N 121.100 121.100 120.380 0.720 RESID 413 (R): HA 4.780 4.780 4.673 0.107 RESID 413 (R): CA 55.100 55.100 55.414 -0.314 RESID 413 (R): H 8.750 8.750 8.623 0.127 RESID 414 (W): N 120.600 120.600 124.316 -3.716 RESID 414 (W): HA 5.580 5.580 5.152 0.428 RESID 414 (W): CA 56.100 56.100 56.357 -0.257 RESID 414 (W): H 8.250 8.250 8.722 -0.472 RESID 415 (R): N 122.900 122.900 124.115 -1.215 RESID 415 (R): HA 5.280 5.280 4.899 0.381 RESID 415 (R): CA 54.600 54.600 54.150 0.450 RESID 415 (R): H 9.450 9.450 8.650 0.800 RESID 416 (K): N 134.700 134.700 127.363 7.337 RESID 416 (K): HA 4.360 4.360 3.768 0.592 RESID 416 (K): CA 57.000 57.000 56.313 0.687 RESID 416 (K): H 11.120 11.120 8.806 2.314 RESID 417 (Y): N 118.600 118.600 122.985 -4.385 RESID 417 (Y): HA 5.260 5.260 4.590 0.670 RESID 417 (Y): CA 56.000 56.000 57.489 -1.489 RESID 417 (Y): H 8.900 8.900 7.905 0.995 RESID 418 (G): N 105.300 105.300 112.387 -7.087 RESID 418 (G): CA 45.900 45.900 44.801 1.099 RESID 418 (G): H 6.990 6.990 8.320 -1.330 RESID 419 (Q): N 122.600 122.600 119.118 3.482 RESID 419 (Q): HA 5.480 5.480 4.708 0.772 RESID 419 (Q): CA 56.600 56.600 55.662 0.938 RESID 419 (Q): H 9.000 9.000 8.427 0.573 RESID 420 (K): N 123.000 123.000 125.503 -2.503 RESID 420 (K): HA 4.900 4.900 4.782 0.118 RESID 420 (K): CA 52.800 52.800 55.537 -2.737 RESID 420 (K): H 9.140 9.140 8.469 0.671 RESID 421 (V): N 122.800 122.800 121.494 1.306 RESID 421 (V): HA 4.280 4.280 4.441 -0.161 RESID 421 (V): CA 63.100 63.100 59.948 3.152 RESID 421 (V): H 8.550 8.550 8.367 0.183 RESID 422 (V): N 128.600 128.600 122.969 5.631 RESID 422 (V): HA 4.570 4.570 4.550 0.020 RESID 422 (V): CA 60.200 60.200 59.561 0.639 RESID 422 (V): H 9.500 9.500 8.125 1.375 RESID 423 (K): N 123.800 123.800 124.722 -0.922 RESID 423 (K): HA 3.940 3.940 4.288 -0.348 RESID 423 (K): CA 58.300 58.300 56.281 2.019 RESID 423 (K): H 8.880 8.880 8.622 0.258 RESID 424 (G): N 110.800 110.800 106.361 4.439 RESID 424 (G): CA 45.300 45.300 46.033 -0.733 RESID 424 (G): H 8.600 8.600 8.575 0.025 RESID 425 (N): N 119.800 119.800 117.680 2.120 RESID 425 (N): HA 5.140 5.140 5.110 0.030 RESID 425 (N): CA 50.100 50.100 51.594 -1.494 RESID 425 (N): H 7.600 7.600 7.725 -0.125 RESID 426 (P): HA 4.300 4.300 4.322 -0.022 RESID 426 (P): CA 63.400 63.400 64.451 -1.051 RESID 427 (Y): N 121.100 121.100 119.106 1.994 RESID 427 (Y): HA 4.890 4.890 4.651 0.239 RESID 427 (Y): CA 55.100 55.100 55.080 0.021 RESID 427 (Y): H 8.120 8.120 7.984 0.136 RESID 428 (P): HA 4.420 4.420 5.183 -0.763 RESID 428 (P): CA 63.300 63.300 62.242 1.058 RESID 429 (R): N 124.900 124.900 122.869 2.031 RESID 429 (R): HA 4.680 4.680 4.685 -0.005 RESID 429 (R): CA 55.000 55.000 54.950 0.050 RESID 429 (R): H 9.280 9.280 8.886 0.394 RESID 430 (S): N 122.200 122.200 113.895 8.305 RESID 430 (S): HA 4.960 4.960 4.550 0.410 RESID 430 (S): CA 59.300 59.300 57.638 1.662 RESID 430 (S): H 9.100 9.100 7.866 1.234 RESID 431 (Y): N 122.100 122.100 121.731 0.369 RESID 431 (Y): HA 4.660 4.660 4.777 -0.117 RESID 431 (Y): CA 57.400 57.400 56.352 1.048 RESID 431 (Y): H 7.590 7.590 7.959 -0.369 RESID 432 (Y): N 120.300 120.300 124.531 -4.231 RESID 432 (Y): HA 5.720 5.720 5.151 0.569 RESID 432 (Y): CA 57.100 57.100 57.429 -0.329 RESID 432 (Y): H 9.370 9.370 8.214 1.156 RESID 433 (K): N 121.500 121.500 123.251 -1.751 RESID 433 (K): HA 5.830 5.830 5.282 0.548 RESID 433 (K): CA 54.200 54.200 54.260 -0.060 RESID 433 (K): H 9.960 9.960 8.548 1.412 RESID 434 (C): N 128.700 128.700 125.486 3.214 RESID 434 (C): HA 4.200 4.200 5.168 -0.968 RESID 434 (C): CA 60.300 60.300 57.368 2.932 RESID 434 (C): H 8.440 8.440 8.990 -0.550 RESID 435 (T): N 118.000 118.000 121.893 -3.893 RESID 435 (T): HA 4.270 4.270 5.180 -0.910 RESID 435 (T): CA 62.800 62.800 60.648 2.152 RESID 435 (T): H 8.200 8.200 8.186 0.014 RESID 436 (T): N 127.500 127.500 114.754 12.746 RESID 436 (T): HA 4.230 4.230 4.557 -0.327 RESID 436 (T): CA 63.300 63.300 60.849 2.451 RESID 436 (T): H 8.880 8.880 7.811 1.069 RESID 437 (P): HA 4.270 4.270 4.322 -0.052 RESID 438 (G): N 112.800 112.800 104.940 7.860 RESID 438 (G): CA 45.400 45.400 44.203 1.197 RESID 438 (G): H 8.870 8.870 8.376 0.494 RESID 439 (C): N 123.900 123.900 119.558 4.342 RESID 439 (C): HA 4.600 4.600 5.197 -0.597 RESID 439 (C): CA 60.700 60.700 57.854 2.846 RESID 439 (C): H 7.870 7.870 7.231 0.639 RESID 440 (G): N 113.300 113.300 114.952 -1.652 RESID 440 (G): CA 45.400 45.400 45.731 -0.331 RESID 440 (G): H 9.070 9.070 8.354 0.716 RESID 441 (V): N 123.400 123.400 123.480 -0.080 RESID 441 (V): HA 4.110 4.110 4.399 -0.289 RESID 441 (V): CA 65.500 65.500 60.233 5.267 RESID 441 (V): H 8.230 8.230 8.249 -0.019 RESID 442 (R): N 126.100 126.100 121.686 4.414 RESID 442 (R): HA 5.650 5.650 5.188 0.462 RESID 442 (R): CA 54.300 54.300 54.287 0.013 RESID 442 (R): H 8.340 8.340 8.217 0.123 RESID 443 (K): N 120.700 120.700 119.127 1.573 RESID 443 (K): HA 5.110 5.110 5.073 0.037 RESID 443 (K): CA 54.000 54.000 54.716 -0.716 RESID 443 (K): H 9.340 9.340 8.626 0.714 RESID 444 (H): N 122.000 122.000 117.985 4.015 RESID 444 (H): HA 5.700 5.700 5.026 0.674 RESID 444 (H): CA 51.000 51.000 54.607 -3.607 RESID 444 (H): H 8.860 8.860 8.361 0.499 RESID 445 (V): N 121.200 121.200 121.599 -0.399 RESID 445 (V): HA 4.810 4.810 5.056 -0.246 RESID 445 (V): CA 61.600 61.600 61.009 0.591 RESID 445 (V): H 8.560 8.560 8.057 0.503 RESID 446 (E): N 125.100 125.100 125.566 -0.466 RESID 446 (E): HA 4.910 4.910 4.743 0.167 RESID 446 (E): CA 54.400 54.400 54.417 -0.017 RESID 446 (E): H 8.680 8.680 8.573 0.107 RESID 447 (R): N 122.400 122.400 121.508 0.892 RESID 447 (R): HA 4.690 4.690 4.623 0.067 RESID 447 (R): CA 55.400 55.400 54.689 0.711 RESID 447 (R): H 8.660 8.660 8.651 0.009 RESID 448 (A): N 125.000 125.000 127.385 -2.385 RESID 448 (A): HA 4.220 4.220 4.241 -0.021 RESID 448 (A): CA 52.300 52.300 51.862 0.438 RESID 448 (A): H 8.100 8.100 8.166 -0.066 RESID 449 (A): N 123.700 123.700 129.315 -5.615 RESID 449 (A): HA 4.220 4.220 3.795 0.425 RESID 449 (A): CA 55.200 55.200 55.059 0.141 RESID 449 (A): H 8.550 8.550 9.456 -0.906 RESID 450 (T): N 102.500 102.500 110.477 -7.977 RESID 450 (T): HA 4.340 4.340 4.260 0.081 RESID 450 (T): CA 61.300 61.300 62.281 -0.981 RESID 450 (T): H 7.600 7.600 8.175 -0.575 RESID 451 (D): N 118.200 118.200 120.312 -2.112 RESID 451 (D): HA 4.910 4.910 4.882 0.028 RESID 451 (D): CA 52.000 52.000 52.955 -0.955 RESID 451 (D): H 7.060 7.060 8.029 -0.969 RESID 452 (P): HA 4.300 4.300 4.083 0.217 RESID 452 (P): CA 64.000 64.000 65.314 -1.314 RESID 453 (K): N 117.000 117.000 115.338 1.662 RESID 453 (K): HA 4.160 4.160 4.255 -0.095 RESID 453 (K): CA 56.700 56.700 55.451 1.249 RESID 453 (K): H 7.880 7.880 8.230 -0.350 RESID 454 (A): N 124.700 124.700 123.666 1.034 RESID 454 (A): HA 4.570 4.570 4.566 0.004 RESID 454 (A): CA 51.200 51.200 51.386 -0.186 RESID 454 (A): H 8.060 8.060 8.013 0.047 RESID 455 (V): N 119.700 119.700 123.764 -4.064 RESID 455 (V): HA 4.370 4.370 4.877 -0.507 RESID 455 (V): CA 61.400 61.400 60.436 0.964 RESID 455 (V): H 8.190 8.190 8.368 -0.178 RESID 456 (V): N 129.400 129.400 125.487 3.913 RESID 456 (V): HA 4.310 4.310 4.638 -0.328 RESID 456 (V): CA 61.900 61.900 60.173 1.726 RESID 456 (V): H 9.220 9.220 9.050 0.170 RESID 457 (T): N 125.000 125.000 123.671 1.329 RESID 457 (T): HA 5.160 5.160 5.448 -0.288 RESID 457 (T): CA 61.100 61.100 60.854 0.246 RESID 457 (T): H 8.560 8.560 8.263 0.297 RESID 458 (T): N 120.600 120.600 123.246 -2.646 RESID 458 (T): HA 4.550 4.550 4.751 -0.201 RESID 458 (T): CA 60.600 60.600 61.663 -1.063 RESID 458 (T): H 8.560 8.560 8.713 -0.153 RESID 459 (Y): N 122.500 122.500 127.030 -4.530 RESID 459 (Y): HA 4.940 4.940 4.672 0.268 RESID 459 (Y): CA 57.800 57.800 56.931 0.869 RESID 459 (Y): H 8.870 8.870 9.079 -0.209 RESID 460 (E): N 123.200 123.200 126.635 -3.435 RESID 460 (E): HA 4.630 4.630 4.543 0.087 RESID 460 (E): CA 55.600 55.600 54.512 1.088 RESID 460 (E): H 9.150 9.150 9.036 0.114 RESID 461 (G): N 112.700 112.700 112.839 -0.139 RESID 461 (G): CA 43.900 43.900 44.537 -0.637 RESID 461 (G): H 8.330 8.330 7.773 0.557 RESID 462 (K): N 118.300 118.300 120.824 -2.524 RESID 462 (K): HA 4.490 4.490 4.417 0.073 RESID 462 (K): CA 54.000 54.000 55.303 -1.303 RESID 462 (K): H 8.050 8.050 8.245 -0.195 RESID 463 (H): N 123.900 123.900 116.998 6.902 RESID 463 (H): HA 4.600 4.600 4.615 -0.015 RESID 463 (H): CA 57.200 57.200 56.206 0.994 RESID 463 (H): H 8.470 8.470 8.528 -0.058 RESID 464 (N): N 124.400 124.400 118.978 5.422 RESID 464 (N): HA 4.950 4.950 4.526 0.424 RESID 464 (N): CA 51.500 51.500 55.388 -3.888 RESID 464 (N): H 8.360 8.360 8.785 -0.425 RESID 465 (H): N 112.100 112.100 115.183 -3.083 RESID 465 (H): HA 4.870 4.870 4.853 0.017 RESID 465 (H): CA 52.900 52.900 54.805 -1.905 RESID 465 (H): H 6.830 6.830 7.593 -0.763 RESID 466 (D): N 120.300 120.300 124.128 -3.828 RESID 466 (D): HA 4.620 4.620 4.519 0.101 RESID 466 (D): CA 54.000 54.000 56.341 -2.341 RESID 466 (D): H 8.780 8.780 8.880 -0.100 RESID 467 (L): N 124.200 124.200 119.496 4.704 RESID 467 (L): HA 4.040 4.040 4.339 -0.299 RESID 467 (L): CA 54.100 54.100 51.976 2.124 RESID 467 (L): H 8.530 8.530 8.147 0.383 RESID 468 (P): HA 4.350 4.350 4.178 0.172 RESID 468 (P): CA 63.300 63.300 63.560 -0.261 N HA C CA CB H RESID 409 (D): 3.108 -0.127 ----- 0.730 ----- 0.142 RESID 410 (D): ----- -0.468 ----- -0.409 ----- -0.137 RESID 411 (G): 0.376 ----- ----- -1.134 ----- -0.159 RESID 412 (Y): -0.807 -0.553 ----- 2.365 ----- 0.064 RESID 413 (R): 0.720 0.107 ----- -0.314 ----- 0.127 RESID 414 (W): -3.716 0.428 ----- -0.257 ----- -0.472 RESID 415 (R): -1.215 0.381 ----- 0.450 ----- 0.800 RESID 416 (K): 7.337 0.592 ----- 0.687 ----- 2.314 RESID 417 (Y): -4.385 0.670 ----- -1.489 ----- 0.995 RESID 418 (G): -7.087 ----- ----- 1.099 ----- -1.330 RESID 419 (Q): 3.482 0.772 ----- 0.938 ----- 0.573 RESID 420 (K): -2.503 0.118 ----- -2.737 ----- 0.671 RESID 421 (V): 1.306 -0.161 ----- 3.152 ----- 0.183 RESID 422 (V): 5.631 0.020 ----- 0.639 ----- 1.375 RESID 423 (K): -0.922 -0.348 ----- 2.019 ----- 0.258 RESID 424 (G): 4.439 ----- ----- -0.733 ----- 0.025 RESID 425 (N): 2.120 0.030 ----- -1.494 ----- -0.125 RESID 426 (P): ----- -0.022 ----- -1.051 ----- ----- RESID 427 (Y): 1.994 0.239 ----- 0.021 ----- 0.136 RESID 428 (P): ----- -0.763 ----- 1.058 ----- ----- RESID 429 (R): 2.031 -0.005 ----- 0.050 ----- 0.394 RESID 430 (S): 8.305 0.410 ----- 1.662 ----- 1.234 RESID 431 (Y): 0.369 -0.117 ----- 1.048 ----- -0.369 RESID 432 (Y): -4.231 0.569 ----- -0.329 ----- 1.156 RESID 433 (K): -1.751 0.548 ----- -0.060 ----- 1.412 RESID 434 (C): 3.214 -0.968 ----- 2.932 ----- -0.550 RESID 435 (T): -3.893 -0.910 ----- 2.152 ----- 0.014 RESID 436 (T): 12.746 -0.327 ----- 2.451 ----- 1.069 RESID 437 (P): ----- -0.052 ----- ----- ----- ----- RESID 438 (G): 7.860 ----- ----- 1.197 ----- 0.494 RESID 439 (C): 4.342 -0.597 ----- 2.846 ----- 0.639 RESID 440 (G): -1.652 ----- ----- -0.331 ----- 0.716 RESID 441 (V): -0.080 -0.289 ----- 5.267 ----- -0.019 RESID 442 (R): 4.414 0.462 ----- 0.013 ----- 0.123 RESID 443 (K): 1.573 0.037 ----- -0.716 ----- 0.714 RESID 444 (H): 4.015 0.674 ----- -3.607 ----- 0.499 RESID 445 (V): -0.399 -0.246 ----- 0.591 ----- 0.503 RESID 446 (E): -0.466 0.167 ----- -0.017 ----- 0.107 RESID 447 (R): 0.892 0.067 ----- 0.711 ----- 0.009 RESID 448 (A): -2.385 -0.021 ----- 0.438 ----- -0.066 RESID 449 (A): -5.615 0.425 ----- 0.141 ----- -0.906 RESID 450 (T): -7.977 0.081 ----- -0.981 ----- -0.575 RESID 451 (D): -2.112 0.028 ----- -0.955 ----- -0.969 RESID 452 (P): ----- 0.217 ----- -1.314 ----- ----- RESID 453 (K): 1.662 -0.095 ----- 1.249 ----- -0.350 RESID 454 (A): 1.034 0.004 ----- -0.186 ----- 0.047 RESID 455 (V): -4.064 -0.507 ----- 0.964 ----- -0.178 RESID 456 (V): 3.913 -0.328 ----- 1.726 ----- 0.170 RESID 457 (T): 1.329 -0.288 ----- 0.246 ----- 0.297 RESID 458 (T): -2.646 -0.201 ----- -1.063 ----- -0.153 RESID 459 (Y): -4.530 0.268 ----- 0.869 ----- -0.209 RESID 460 (E): -3.435 0.087 ----- 1.088 ----- 0.114 RESID 461 (G): -0.139 ----- ----- -0.637 ----- 0.557 RESID 462 (K): -2.524 0.073 ----- -1.303 ----- -0.195 RESID 463 (H): 6.902 -0.015 ----- 0.994 ----- -0.058 RESID 464 (N): 5.422 0.424 ----- -3.888 ----- -0.425 RESID 465 (H): -3.083 0.017 ----- -1.905 ----- -0.763 RESID 466 (D): -3.828 0.101 ----- -2.341 ----- -0.100 RESID 467 (L): 4.704 -0.299 ----- 2.124 ----- 0.383 RESID 468 (P): ----- 0.172 ----- -0.261 ----- ----- DATA CS_STAT_INFO N RMS: 4.176 ppm Count: 55 Average Difference: -0.605 +/- 4.170 ppm DATA CS_STAT_INFO HA RMS: 0.386 ppm Count: 65 Average Difference: -0.009 +/- 0.388 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.639 ppm Count: 60 Average Difference: -0.215 +/- 1.638 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.660 ppm Count: 56 Average Difference: -0.178 +/- 0.642 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 408 (L): N 122.600 122.600 121.097 1.503 RESID 408 (L): HA 4.260 4.260 4.676 -0.416 RESID 408 (L): CA 55.000 55.000 54.039 0.961 RESID 408 (L): H 8.090 8.090 8.151 -0.061 RESID 409 (D): N 122.500 122.500 123.657 -1.157 RESID 409 (D): HA 4.640 4.640 4.920 -0.280 RESID 409 (D): CA 55.100 55.100 54.376 0.724 RESID 409 (D): H 8.140 8.140 8.592 -0.452 RESID 410 (D): HA 4.500 4.500 4.796 -0.296 RESID 410 (D): CA 53.200 53.200 54.544 -1.344 RESID 410 (D): H 8.570 8.570 8.098 0.472 RESID 411 (G): N 108.400 108.400 107.696 0.704 RESID 411 (G): CA 45.300 45.300 45.712 -0.413 RESID 411 (G): H 8.520 8.520 8.256 0.264 RESID 412 (Y): N 118.600 118.600 115.822 2.778 RESID 412 (Y): HA 4.350 4.350 4.280 0.070 RESID 412 (Y): CA 58.000 58.000 56.977 1.023 RESID 412 (Y): H 8.160 8.160 7.591 0.569 RESID 413 (R): N 121.100 121.100 121.545 -0.445 RESID 413 (R): HA 4.780 4.780 4.598 0.182 RESID 413 (R): CA 55.100 55.100 56.521 -1.421 RESID 413 (R): H 8.750 8.750 8.538 0.212 RESID 414 (W): N 120.600 120.600 123.572 -2.972 RESID 414 (W): HA 5.580 5.580 5.243 0.337 RESID 414 (W): CA 56.100 56.100 56.544 -0.445 RESID 414 (W): H 8.250 8.250 8.656 -0.406 RESID 415 (R): N 122.900 122.900 123.152 -0.252 RESID 415 (R): HA 5.280 5.280 4.825 0.455 RESID 415 (R): CA 54.600 54.600 54.785 -0.186 RESID 415 (R): H 9.450 9.450 8.665 0.785 RESID 416 (K): N 134.700 134.700 129.207 5.493 RESID 416 (K): HA 4.360 4.360 3.731 0.629 RESID 416 (K): CA 57.000 57.000 56.670 0.329 RESID 416 (K): H 11.120 11.120 8.829 2.291 RESID 417 (Y): N 118.600 118.600 125.117 -6.517 RESID 417 (Y): HA 5.260 5.260 4.630 0.630 RESID 417 (Y): CA 56.000 56.000 57.043 -1.043 RESID 417 (Y): H 8.900 8.900 8.564 0.336 RESID 418 (G): N 105.300 105.300 111.552 -6.252 RESID 418 (G): CA 45.900 45.900 45.084 0.816 RESID 418 (G): H 6.990 6.990 8.397 -1.407 RESID 419 (Q): N 122.600 122.600 120.075 2.525 RESID 419 (Q): HA 5.480 5.480 4.571 0.909 RESID 419 (Q): CA 56.600 56.600 55.892 0.708 RESID 419 (Q): H 9.000 9.000 8.365 0.635 RESID 420 (K): N 123.000 123.000 125.995 -2.995 RESID 420 (K): HA 4.900 4.900 4.693 0.207 RESID 420 (K): CA 52.800 52.800 54.651 -1.851 RESID 420 (K): H 9.140 9.140 8.249 0.891 RESID 421 (V): N 122.800 122.800 122.289 0.511 RESID 421 (V): HA 4.280 4.280 4.560 -0.280 RESID 421 (V): CA 63.100 63.100 59.961 3.139 RESID 421 (V): H 8.550 8.550 8.427 0.123 RESID 422 (V): N 128.600 128.600 122.355 6.245 RESID 422 (V): HA 4.570 4.570 4.685 -0.115 RESID 422 (V): CA 60.200 60.200 60.221 -0.021 RESID 422 (V): H 9.500 9.500 8.361 1.139 RESID 423 (K): N 123.800 123.800 124.034 -0.234 RESID 423 (K): HA 3.940 3.940 4.313 -0.373 RESID 423 (K): CA 58.300 58.300 56.034 2.266 RESID 423 (K): H 8.880 8.880 8.644 0.236 RESID 424 (G): N 110.800 110.800 106.338 4.462 RESID 424 (G): CA 45.300 45.300 46.022 -0.722 RESID 424 (G): H 8.600 8.600 8.632 -0.032 RESID 425 (N): N 119.800 119.800 117.416 2.384 RESID 425 (N): HA 5.140 5.140 5.144 -0.004 RESID 425 (N): CA 50.100 50.100 51.807 -1.708 RESID 425 (N): H 7.600 7.600 7.753 -0.153 RESID 426 (P): HA 4.300 4.300 4.171 0.129 RESID 426 (P): CA 63.400 63.400 64.339 -0.939 RESID 427 (Y): N 121.100 121.100 119.266 1.834 RESID 427 (Y): HA 4.890 4.890 4.628 0.262 RESID 427 (Y): CA 55.100 55.100 55.659 -0.559 RESID 427 (Y): H 8.120 8.120 7.938 0.182 RESID 428 (P): HA 4.420 4.420 5.072 -0.652 RESID 428 (P): CA 63.300 63.300 62.192 1.108 RESID 429 (R): N 124.900 124.900 123.434 1.466 RESID 429 (R): HA 4.680 4.680 4.515 0.165 RESID 429 (R): CA 55.000 55.000 56.029 -1.029 RESID 429 (R): H 9.280 9.280 8.920 0.360 RESID 430 (S): N 122.200 122.200 114.791 7.409 RESID 430 (S): HA 4.960 4.960 4.626 0.334 RESID 430 (S): CA 59.300 59.300 57.396 1.904 RESID 430 (S): H 9.100 9.100 7.670 1.430 RESID 431 (Y): N 122.100 122.100 122.811 -0.711 RESID 431 (Y): HA 4.660 4.660 4.632 0.028 RESID 431 (Y): CA 57.400 57.400 55.936 1.464 RESID 431 (Y): H 7.590 7.590 8.211 -0.621 RESID 432 (Y): N 120.300 120.300 124.272 -3.972 RESID 432 (Y): HA 5.720 5.720 4.859 0.861 RESID 432 (Y): CA 57.100 57.100 59.089 -1.989 RESID 432 (Y): H 9.370 9.370 9.227 0.143 RESID 433 (K): N 121.500 121.500 125.886 -4.386 RESID 433 (K): HA 5.830 5.830 5.492 0.338 RESID 433 (K): CA 54.200 54.200 55.044 -0.844 RESID 433 (K): H 9.960 9.960 9.042 0.918 RESID 434 (C): N 128.700 128.700 127.880 0.820 RESID 434 (C): HA 4.200 4.200 5.056 -0.856 RESID 434 (C): CA 60.300 60.300 57.079 3.221 RESID 434 (C): H 8.440 8.440 9.523 -1.083 RESID 435 (T): N 118.000 118.000 120.956 -2.956 RESID 435 (T): HA 4.270 4.270 4.772 -0.502 RESID 435 (T): CA 62.800 62.800 60.972 1.828 RESID 435 (T): H 8.200 8.200 7.976 0.224 RESID 436 (T): N 127.500 127.500 115.744 11.756 RESID 436 (T): HA 4.230 4.230 4.289 -0.059 RESID 436 (T): CA 63.300 63.300 61.408 1.892 RESID 436 (T): H 8.880 8.880 7.745 1.135 RESID 437 (P): HA 4.270 4.270 4.166 0.104 RESID 438 (G): N 112.800 112.800 109.272 3.528 RESID 438 (G): CA 45.400 45.400 44.660 0.740 RESID 438 (G): H 8.870 8.870 8.129 0.741 RESID 439 (C): N 123.900 123.900 119.305 4.595 RESID 439 (C): HA 4.600 4.600 4.871 -0.271 RESID 439 (C): CA 60.700 60.700 58.198 2.502 RESID 439 (C): H 7.870 7.870 8.423 -0.553 RESID 440 (G): N 113.300 113.300 112.285 1.015 RESID 440 (G): CA 45.400 45.400 45.317 0.083 RESID 440 (G): H 9.070 9.070 8.278 0.792 RESID 441 (V): N 123.400 123.400 123.508 -0.108 RESID 441 (V): HA 4.110 4.110 4.564 -0.454 RESID 441 (V): CA 65.500 65.500 60.374 5.126 RESID 441 (V): H 8.230 8.230 8.187 0.043 RESID 442 (R): N 126.100 126.100 121.764 4.336 RESID 442 (R): HA 5.650 5.650 5.879 -0.229 RESID 442 (R): CA 54.300 54.300 54.287 0.013 RESID 442 (R): H 8.340 8.340 8.514 -0.174 RESID 443 (K): N 120.700 120.700 121.682 -0.982 RESID 443 (K): HA 5.110 5.110 5.334 -0.224 RESID 443 (K): CA 54.000 54.000 54.985 -0.985 RESID 443 (K): H 9.340 9.340 9.370 -0.030 RESID 444 (H): N 122.000 122.000 123.584 -1.584 RESID 444 (H): HA 5.700 5.700 5.424 0.276 RESID 444 (H): CA 51.000 51.000 54.724 -3.724 RESID 444 (H): H 8.860 8.860 8.448 0.412 RESID 445 (V): N 121.200 121.200 123.658 -2.458 RESID 445 (V): HA 4.810 4.810 5.127 -0.317 RESID 445 (V): CA 61.600 61.600 61.155 0.445 RESID 445 (V): H 8.560 8.560 7.630 0.930 RESID 446 (E): N 125.100 125.100 126.183 -1.083 RESID 446 (E): HA 4.910 4.910 4.785 0.125 RESID 446 (E): CA 54.400 54.400 54.175 0.225 RESID 446 (E): H 8.680 8.680 8.295 0.385 RESID 447 (R): N 122.400 122.400 122.993 -0.593 RESID 447 (R): HA 4.690 4.690 4.755 -0.065 RESID 447 (R): CA 55.400 55.400 54.739 0.661 RESID 447 (R): H 8.660 8.660 8.611 0.049 RESID 448 (A): N 125.000 125.000 127.178 -2.178 RESID 448 (A): HA 4.220 4.220 4.149 0.071 RESID 448 (A): CA 52.300 52.300 52.317 -0.017 RESID 448 (A): H 8.100 8.100 8.562 -0.462 RESID 449 (A): N 123.700 123.700 125.575 -1.875 RESID 449 (A): HA 4.220 4.220 4.236 -0.016 RESID 449 (A): CA 55.200 55.200 54.514 0.686 RESID 449 (A): H 8.550 8.550 8.627 -0.077 RESID 450 (T): N 102.500 102.500 110.349 -7.849 RESID 450 (T): HA 4.340 4.340 4.489 -0.149 RESID 450 (T): CA 61.300 61.300 61.599 -0.299 RESID 450 (T): H 7.600 7.600 7.393 0.207 RESID 451 (D): N 118.200 118.200 121.486 -3.286 RESID 451 (D): HA 4.910 4.910 4.758 0.152 RESID 451 (D): CA 52.000 52.000 54.150 -2.150 RESID 451 (D): H 7.060 7.060 7.615 -0.555 RESID 452 (P): HA 4.300 4.300 4.016 0.284 RESID 452 (P): CA 64.000 64.000 64.722 -0.722 RESID 453 (K): N 117.000 117.000 115.526 1.474 RESID 453 (K): HA 4.160 4.160 4.258 -0.098 RESID 453 (K): CA 56.700 56.700 56.493 0.207 RESID 453 (K): H 7.880 7.880 8.298 -0.418 RESID 454 (A): N 124.700 124.700 123.453 1.247 RESID 454 (A): HA 4.570 4.570 4.651 -0.081 RESID 454 (A): CA 51.200 51.200 51.052 0.148 RESID 454 (A): H 8.060 8.060 8.191 -0.131 RESID 455 (V): N 119.700 119.700 125.055 -5.355 RESID 455 (V): HA 4.370 4.370 5.163 -0.793 RESID 455 (V): CA 61.400 61.400 60.525 0.875 RESID 455 (V): H 8.190 8.190 8.363 -0.173 RESID 456 (V): N 129.400 129.400 122.281 7.119 RESID 456 (V): HA 4.310 4.310 4.626 -0.316 RESID 456 (V): CA 61.900 61.900 60.275 1.625 RESID 456 (V): H 9.220 9.220 9.015 0.205 RESID 457 (T): N 125.000 125.000 121.552 3.448 RESID 457 (T): HA 5.160 5.160 5.435 -0.275 RESID 457 (T): CA 61.100 61.100 60.633 0.466 RESID 457 (T): H 8.560 8.560 8.286 0.274 RESID 458 (T): N 120.600 120.600 121.809 -1.209 RESID 458 (T): HA 4.550 4.550 4.668 -0.118 RESID 458 (T): CA 60.600 60.600 61.469 -0.869 RESID 458 (T): H 8.560 8.560 8.258 0.302 RESID 459 (Y): N 122.500 122.500 124.140 -1.640 RESID 459 (Y): HA 4.940 4.940 5.153 -0.213 RESID 459 (Y): CA 57.800 57.800 57.326 0.474 RESID 459 (Y): H 8.870 8.870 8.769 0.101 RESID 460 (E): N 123.200 123.200 124.693 -1.493 RESID 460 (E): HA 4.630 4.630 4.752 -0.122 RESID 460 (E): CA 55.600 55.600 55.829 -0.229 RESID 460 (E): H 9.150 9.150 8.857 0.293 RESID 461 (G): N 112.700 112.700 112.355 0.345 RESID 461 (G): CA 43.900 43.900 44.565 -0.664 RESID 461 (G): H 8.330 8.330 8.392 -0.062 RESID 462 (K): N 118.300 118.300 121.865 -3.565 RESID 462 (K): HA 4.490 4.490 4.374 0.116 RESID 462 (K): CA 54.000 54.000 55.275 -1.275 RESID 462 (K): H 8.050 8.050 8.411 -0.360 RESID 463 (H): N 123.900 123.900 118.170 5.730 RESID 463 (H): HA 4.600 4.600 4.738 -0.138 RESID 463 (H): CA 57.200 57.200 55.766 1.434 RESID 463 (H): H 8.470 8.470 8.454 0.016 RESID 464 (N): N 124.400 124.400 122.949 1.451 RESID 464 (N): HA 4.950 4.950 4.883 0.067 RESID 464 (N): CA 51.500 51.500 52.678 -1.177 RESID 464 (N): H 8.360 8.360 8.924 -0.564 RESID 465 (H): N 112.100 112.100 116.320 -4.220 RESID 465 (H): HA 4.870 4.870 4.696 0.174 RESID 465 (H): CA 52.900 52.900 55.012 -2.112 RESID 465 (H): H 6.830 6.830 7.331 -0.501 RESID 466 (D): N 120.300 120.300 120.227 0.073 RESID 466 (D): HA 4.620 4.620 4.751 -0.131 RESID 466 (D): CA 54.000 54.000 53.852 0.148 RESID 466 (D): H 8.780 8.780 8.448 0.332 RESID 467 (L): N 124.200 124.200 123.105 1.095 RESID 467 (L): HA 4.040 4.040 4.927 -0.887 RESID 467 (L): CA 54.100 54.100 53.194 0.906 RESID 467 (L): H 8.530 8.530 8.422 0.108 RESID 468 (P): HA 4.350 4.350 4.694 -0.344 RESID 468 (P): CA 63.300 63.300 62.456 0.844 N HA C CA CB H RESID 409 (D): -1.157 -0.280 ----- 0.724 ----- -0.452 RESID 410 (D): ----- -0.296 ----- -1.344 ----- 0.472 RESID 411 (G): 0.704 ----- ----- -0.413 ----- 0.264 RESID 412 (Y): 2.778 0.070 ----- 1.023 ----- 0.569 RESID 413 (R): -0.445 0.182 ----- -1.421 ----- 0.212 RESID 414 (W): -2.972 0.337 ----- -0.445 ----- -0.406 RESID 415 (R): -0.252 0.455 ----- -0.186 ----- 0.785 RESID 416 (K): 5.493 0.629 ----- 0.329 ----- 2.291 RESID 417 (Y): -6.517 0.630 ----- -1.043 ----- 0.336 RESID 418 (G): -6.252 ----- ----- 0.816 ----- -1.407 RESID 419 (Q): 2.525 0.909 ----- 0.708 ----- 0.635 RESID 420 (K): -2.995 0.207 ----- -1.851 ----- 0.891 RESID 421 (V): 0.511 -0.280 ----- 3.139 ----- 0.123 RESID 422 (V): 6.245 -0.115 ----- -0.021 ----- 1.139 RESID 423 (K): -0.234 -0.373 ----- 2.266 ----- 0.236 RESID 424 (G): 4.462 ----- ----- -0.722 ----- -0.032 RESID 425 (N): 2.384 -0.004 ----- -1.708 ----- -0.153 RESID 426 (P): ----- 0.129 ----- -0.939 ----- ----- RESID 427 (Y): 1.834 0.262 ----- -0.559 ----- 0.182 RESID 428 (P): ----- -0.652 ----- 1.108 ----- ----- RESID 429 (R): 1.466 0.165 ----- -1.029 ----- 0.360 RESID 430 (S): 7.409 0.334 ----- 1.904 ----- 1.430 RESID 431 (Y): -0.711 0.028 ----- 1.464 ----- -0.621 RESID 432 (Y): -3.972 0.861 ----- -1.989 ----- 0.143 RESID 433 (K): -4.386 0.338 ----- -0.844 ----- 0.918 RESID 434 (C): 0.820 -0.856 ----- 3.221 ----- -1.083 RESID 435 (T): -2.956 -0.502 ----- 1.828 ----- 0.224 RESID 436 (T): 11.756 -0.059 ----- 1.892 ----- 1.135 RESID 437 (P): ----- 0.104 ----- ----- ----- ----- RESID 438 (G): 3.528 ----- ----- 0.740 ----- 0.741 RESID 439 (C): 4.595 -0.271 ----- 2.502 ----- -0.553 RESID 440 (G): 1.015 ----- ----- 0.083 ----- 0.792 RESID 441 (V): -0.108 -0.454 ----- 5.126 ----- 0.043 RESID 442 (R): 4.336 -0.229 ----- 0.013 ----- -0.174 RESID 443 (K): -0.982 -0.224 ----- -0.985 ----- -0.030 RESID 444 (H): -1.584 0.276 ----- -3.724 ----- 0.412 RESID 445 (V): -2.458 -0.317 ----- 0.445 ----- 0.930 RESID 446 (E): -1.083 0.125 ----- 0.225 ----- 0.385 RESID 447 (R): -0.593 -0.065 ----- 0.661 ----- 0.049 RESID 448 (A): -2.178 0.071 ----- -0.017 ----- -0.462 RESID 449 (A): -1.875 -0.016 ----- 0.686 ----- -0.077 RESID 450 (T): -7.849 -0.149 ----- -0.299 ----- 0.207 RESID 451 (D): -3.286 0.152 ----- -2.150 ----- -0.555 RESID 452 (P): ----- 0.284 ----- -0.722 ----- ----- RESID 453 (K): 1.474 -0.098 ----- 0.207 ----- -0.418 RESID 454 (A): 1.247 -0.081 ----- 0.148 ----- -0.131 RESID 455 (V): -5.355 -0.793 ----- 0.875 ----- -0.173 RESID 456 (V): 7.119 -0.316 ----- 1.625 ----- 0.205 RESID 457 (T): 3.448 -0.275 ----- 0.466 ----- 0.274 RESID 458 (T): -1.209 -0.118 ----- -0.869 ----- 0.302 RESID 459 (Y): -1.640 -0.213 ----- 0.474 ----- 0.101 RESID 460 (E): -1.493 -0.122 ----- -0.229 ----- 0.293 RESID 461 (G): 0.345 ----- ----- -0.664 ----- -0.062 RESID 462 (K): -3.565 0.116 ----- -1.275 ----- -0.360 RESID 463 (H): 5.730 -0.138 ----- 1.434 ----- 0.016 RESID 464 (N): 1.451 0.067 ----- -1.177 ----- -0.564 RESID 465 (H): -4.220 0.174 ----- -2.112 ----- -0.501 RESID 466 (D): 0.073 -0.131 ----- 0.148 ----- 0.332 RESID 467 (L): 1.095 -0.887 ----- 0.906 ----- 0.108 RESID 468 (P): ----- -0.344 ----- 0.844 ----- ----- DATA CS_STAT_INFO N RMS: 3.741 ppm Count: 55 Average Difference: -0.237 +/- 3.768 ppm DATA CS_STAT_INFO HA RMS: 0.375 ppm Count: 65 Average Difference: 0.019 +/- 0.378 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.487 ppm Count: 60 Average Difference: -0.171 +/- 1.490 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.629 ppm Count: 56 Average Difference: -0.165 +/- 0.613 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 408 (L): N 122.600 122.600 122.706 -0.106 RESID 408 (L): HA 4.260 4.260 4.671 -0.411 RESID 408 (L): CA 55.000 55.000 54.484 0.516 RESID 408 (L): H 8.090 8.090 8.371 -0.281 RESID 409 (D): N 122.500 122.500 123.284 -0.784 RESID 409 (D): HA 4.640 4.640 4.591 0.049 RESID 409 (D): CA 55.100 55.100 54.701 0.399 RESID 409 (D): H 8.140 8.140 8.387 -0.247 RESID 410 (D): HA 4.500 4.500 4.661 -0.161 RESID 410 (D): CA 53.200 53.200 53.927 -0.727 RESID 410 (D): H 8.570 8.570 9.022 -0.452 RESID 411 (G): N 108.400 108.400 106.762 1.638 RESID 411 (G): CA 45.300 45.300 44.957 0.343 RESID 411 (G): H 8.520 8.520 7.971 0.549 RESID 412 (Y): N 118.600 118.600 118.368 0.232 RESID 412 (Y): HA 4.350 4.350 4.769 -0.419 RESID 412 (Y): CA 58.000 58.000 55.268 2.732 RESID 412 (Y): H 8.160 8.160 7.702 0.458 RESID 413 (R): N 121.100 121.100 121.496 -0.396 RESID 413 (R): HA 4.780 4.780 4.664 0.116 RESID 413 (R): CA 55.100 55.100 55.073 0.027 RESID 413 (R): H 8.750 8.750 8.643 0.107 RESID 414 (W): N 120.600 120.600 125.031 -4.431 RESID 414 (W): HA 5.580 5.580 5.451 0.129 RESID 414 (W): CA 56.100 56.100 56.208 -0.108 RESID 414 (W): H 8.250 8.250 8.763 -0.513 RESID 415 (R): N 122.900 122.900 123.811 -0.911 RESID 415 (R): HA 5.280 5.280 4.884 0.396 RESID 415 (R): CA 54.600 54.600 54.844 -0.244 RESID 415 (R): H 9.450 9.450 9.506 -0.056 RESID 416 (K): N 134.700 134.700 128.609 6.091 RESID 416 (K): HA 4.360 4.360 3.728 0.632 RESID 416 (K): CA 57.000 57.000 57.261 -0.261 RESID 416 (K): H 11.120 11.120 8.935 2.185 RESID 417 (Y): N 118.600 118.600 117.909 0.691 RESID 417 (Y): HA 5.260 5.260 4.419 0.841 RESID 417 (Y): CA 56.000 56.000 57.662 -1.662 RESID 417 (Y): H 8.900 8.900 7.623 1.277 RESID 418 (G): N 105.300 105.300 110.318 -5.018 RESID 418 (G): CA 45.900 45.900 44.950 0.950 RESID 418 (G): H 6.990 6.990 8.618 -1.628 RESID 419 (Q): N 122.600 122.600 121.353 1.247 RESID 419 (Q): HA 5.480 5.480 3.931 1.549 RESID 419 (Q): CA 56.600 56.600 56.748 -0.148 RESID 419 (Q): H 9.000 9.000 8.036 0.964 RESID 420 (K): N 123.000 123.000 124.184 -1.184 RESID 420 (K): HA 4.900 4.900 4.658 0.242 RESID 420 (K): CA 52.800 52.800 54.895 -2.095 RESID 420 (K): H 9.140 9.140 8.283 0.857 RESID 421 (V): N 122.800 122.800 121.573 1.227 RESID 421 (V): HA 4.280 4.280 4.337 -0.057 RESID 421 (V): CA 63.100 63.100 59.884 3.216 RESID 421 (V): H 8.550 8.550 8.305 0.245 RESID 422 (V): N 128.600 128.600 122.334 6.266 RESID 422 (V): HA 4.570 4.570 4.633 -0.063 RESID 422 (V): CA 60.200 60.200 60.167 0.033 RESID 422 (V): H 9.500 9.500 8.208 1.292 RESID 423 (K): N 123.800 123.800 126.462 -2.662 RESID 423 (K): HA 3.940 3.940 4.286 -0.346 RESID 423 (K): CA 58.300 58.300 56.679 1.621 RESID 423 (K): H 8.880 8.880 8.612 0.268 RESID 424 (G): N 110.800 110.800 106.275 4.525 RESID 424 (G): CA 45.300 45.300 45.970 -0.670 RESID 424 (G): H 8.600 8.600 8.656 -0.056 RESID 425 (N): N 119.800 119.800 116.954 2.846 RESID 425 (N): HA 5.140 5.140 5.069 0.071 RESID 425 (N): CA 50.100 50.100 51.165 -1.065 RESID 425 (N): H 7.600 7.600 7.824 -0.224 RESID 426 (P): HA 4.300 4.300 4.242 0.058 RESID 426 (P): CA 63.400 63.400 64.488 -1.088 RESID 427 (Y): N 121.100 121.100 119.275 1.825 RESID 427 (Y): HA 4.890 4.890 4.664 0.226 RESID 427 (Y): CA 55.100 55.100 54.941 0.159 RESID 427 (Y): H 8.120 8.120 7.985 0.135 RESID 428 (P): HA 4.420 4.420 4.804 -0.384 RESID 428 (P): CA 63.300 63.300 62.434 0.866 RESID 429 (R): N 124.900 124.900 124.109 0.791 RESID 429 (R): HA 4.680 4.680 4.472 0.208 RESID 429 (R): CA 55.000 55.000 56.497 -1.497 RESID 429 (R): H 9.280 9.280 8.900 0.380 RESID 430 (S): N 122.200 122.200 116.876 5.324 RESID 430 (S): HA 4.960 4.960 4.764 0.196 RESID 430 (S): CA 59.300 59.300 57.590 1.710 RESID 430 (S): H 9.100 9.100 8.181 0.919 RESID 431 (Y): N 122.100 122.100 125.134 -3.034 RESID 431 (Y): HA 4.660 4.660 5.105 -0.445 RESID 431 (Y): CA 57.400 57.400 56.380 1.020 RESID 431 (Y): H 7.590 7.590 8.049 -0.459 RESID 432 (Y): N 120.300 120.300 124.182 -3.882 RESID 432 (Y): HA 5.720 5.720 4.911 0.809 RESID 432 (Y): CA 57.100 57.100 58.525 -1.425 RESID 432 (Y): H 9.370 9.370 8.307 1.063 RESID 433 (K): N 121.500 121.500 123.758 -2.258 RESID 433 (K): HA 5.830 5.830 5.260 0.570 RESID 433 (K): CA 54.200 54.200 54.957 -0.757 RESID 433 (K): H 9.960 9.960 9.371 0.589 RESID 434 (C): N 128.700 128.700 125.698 3.002 RESID 434 (C): HA 4.200 4.200 5.462 -1.262 RESID 434 (C): CA 60.300 60.300 56.164 4.136 RESID 434 (C): H 8.440 8.440 9.308 -0.868 RESID 435 (T): N 118.000 118.000 123.536 -5.536 RESID 435 (T): HA 4.270 4.270 5.020 -0.750 RESID 435 (T): CA 62.800 62.800 60.757 2.043 RESID 435 (T): H 8.200 8.200 8.149 0.051 RESID 436 (T): N 127.500 127.500 118.707 8.793 RESID 436 (T): HA 4.230 4.230 4.383 -0.153 RESID 436 (T): CA 63.300 63.300 60.845 2.455 RESID 436 (T): H 8.880 8.880 7.812 1.068 RESID 437 (P): HA 4.270 4.270 4.094 0.176 RESID 438 (G): N 112.800 112.800 108.834 3.966 RESID 438 (G): CA 45.400 45.400 44.648 0.752 RESID 438 (G): H 8.870 8.870 8.171 0.699 RESID 439 (C): N 123.900 123.900 119.621 4.279 RESID 439 (C): HA 4.600 4.600 4.756 -0.156 RESID 439 (C): CA 60.700 60.700 58.011 2.689 RESID 439 (C): H 7.870 7.870 8.353 -0.483 RESID 440 (G): N 113.300 113.300 113.226 0.074 RESID 440 (G): CA 45.400 45.400 45.403 -0.003 RESID 440 (G): H 9.070 9.070 8.624 0.446 RESID 441 (V): N 123.400 123.400 123.565 -0.165 RESID 441 (V): HA 4.110 4.110 4.457 -0.347 RESID 441 (V): CA 65.500 65.500 60.247 5.253 RESID 441 (V): H 8.230 8.230 8.168 0.062 RESID 442 (R): N 126.100 126.100 121.171 4.929 RESID 442 (R): HA 5.650 5.650 5.708 -0.058 RESID 442 (R): CA 54.300 54.300 54.445 -0.145 RESID 442 (R): H 8.340 8.340 8.316 0.024 RESID 443 (K): N 120.700 120.700 118.662 2.038 RESID 443 (K): HA 5.110 5.110 5.127 -0.017 RESID 443 (K): CA 54.000 54.000 54.742 -0.742 RESID 443 (K): H 9.340 9.340 8.621 0.719 RESID 444 (H): N 122.000 122.000 117.795 4.205 RESID 444 (H): HA 5.700 5.700 5.058 0.642 RESID 444 (H): CA 51.000 51.000 54.210 -3.210 RESID 444 (H): H 8.860 8.860 8.378 0.482 RESID 445 (V): N 121.200 121.200 122.364 -1.164 RESID 445 (V): HA 4.810 4.810 5.291 -0.481 RESID 445 (V): CA 61.600 61.600 60.457 1.143 RESID 445 (V): H 8.560 8.560 8.303 0.257 RESID 446 (E): N 125.100 125.100 125.283 -0.183 RESID 446 (E): HA 4.910 4.910 4.771 0.139 RESID 446 (E): CA 54.400 54.400 54.723 -0.323 RESID 446 (E): H 8.680 8.680 8.342 0.338 RESID 447 (R): N 122.400 122.400 120.225 2.175 RESID 447 (R): HA 4.690 4.690 4.467 0.223 RESID 447 (R): CA 55.400 55.400 54.881 0.519 RESID 447 (R): H 8.660 8.660 8.510 0.150 RESID 448 (A): N 125.000 125.000 123.978 1.022 RESID 448 (A): HA 4.220 4.220 4.236 -0.016 RESID 448 (A): CA 52.300 52.300 51.569 0.731 RESID 448 (A): H 8.100 8.100 8.509 -0.409 RESID 449 (A): N 123.700 123.700 125.627 -1.927 RESID 449 (A): HA 4.220 4.220 4.088 0.132 RESID 449 (A): CA 55.200 55.200 54.672 0.528 RESID 449 (A): H 8.550 8.550 8.590 -0.040 RESID 450 (T): N 102.500 102.500 106.083 -3.583 RESID 450 (T): HA 4.340 4.340 4.549 -0.209 RESID 450 (T): CA 61.300 61.300 60.825 0.475 RESID 450 (T): H 7.600 7.600 7.536 0.064 RESID 451 (D): N 118.200 118.200 120.999 -2.799 RESID 451 (D): HA 4.910 4.910 4.812 0.098 RESID 451 (D): CA 52.000 52.000 54.167 -2.167 RESID 451 (D): H 7.060 7.060 7.638 -0.578 RESID 452 (P): HA 4.300 4.300 4.300 0.000 RESID 452 (P): CA 64.000 64.000 64.617 -0.617 RESID 453 (K): N 117.000 117.000 115.825 1.175 RESID 453 (K): HA 4.160 4.160 4.299 -0.139 RESID 453 (K): CA 56.700 56.700 55.893 0.807 RESID 453 (K): H 7.880 7.880 8.119 -0.239 RESID 454 (A): N 124.700 124.700 123.173 1.527 RESID 454 (A): HA 4.570 4.570 4.162 0.408 RESID 454 (A): CA 51.200 51.200 52.574 -1.374 RESID 454 (A): H 8.060 8.060 7.983 0.077 RESID 455 (V): N 119.700 119.700 116.500 3.200 RESID 455 (V): HA 4.370 4.370 4.637 -0.267 RESID 455 (V): CA 61.400 61.400 62.083 -0.683 RESID 455 (V): H 8.190 8.190 8.010 0.180 RESID 456 (V): N 129.400 129.400 120.614 8.786 RESID 456 (V): HA 4.310 4.310 4.665 -0.355 RESID 456 (V): CA 61.900 61.900 60.720 1.180 RESID 456 (V): H 9.220 9.220 8.874 0.346 RESID 457 (T): N 125.000 125.000 121.777 3.223 RESID 457 (T): HA 5.160 5.160 5.697 -0.537 RESID 457 (T): CA 61.100 61.100 60.958 0.142 RESID 457 (T): H 8.560 8.560 8.383 0.177 RESID 458 (T): N 120.600 120.600 122.861 -2.261 RESID 458 (T): HA 4.550 4.550 4.750 -0.200 RESID 458 (T): CA 60.600 60.600 61.860 -1.260 RESID 458 (T): H 8.560 8.560 8.502 0.058 RESID 459 (Y): N 122.500 122.500 126.247 -3.747 RESID 459 (Y): HA 4.940 4.940 4.798 0.142 RESID 459 (Y): CA 57.800 57.800 56.975 0.825 RESID 459 (Y): H 8.870 8.870 9.006 -0.136 RESID 460 (E): N 123.200 123.200 125.899 -2.699 RESID 460 (E): HA 4.630 4.630 4.705 -0.075 RESID 460 (E): CA 55.600 55.600 55.023 0.577 RESID 460 (E): H 9.150 9.150 8.700 0.450 RESID 461 (G): N 112.700 112.700 112.371 0.329 RESID 461 (G): CA 43.900 43.900 44.974 -1.074 RESID 461 (G): H 8.330 8.330 8.316 0.014 RESID 462 (K): N 118.300 118.300 120.756 -2.456 RESID 462 (K): HA 4.490 4.490 4.375 0.115 RESID 462 (K): CA 54.000 54.000 55.578 -1.578 RESID 462 (K): H 8.050 8.050 8.140 -0.090 RESID 463 (H): N 123.900 123.900 120.279 3.621 RESID 463 (H): HA 4.600 4.600 4.671 -0.071 RESID 463 (H): CA 57.200 57.200 55.968 1.232 RESID 463 (H): H 8.470 8.470 8.243 0.227 RESID 464 (N): N 124.400 124.400 124.256 0.144 RESID 464 (N): HA 4.950 4.950 4.822 0.128 RESID 464 (N): CA 51.500 51.500 52.448 -0.948 RESID 464 (N): H 8.360 8.360 8.856 -0.496 RESID 465 (H): N 112.100 112.100 116.313 -4.213 RESID 465 (H): HA 4.870 4.870 4.709 0.161 RESID 465 (H): CA 52.900 52.900 54.826 -1.926 RESID 465 (H): H 6.830 6.830 7.237 -0.407 RESID 466 (D): N 120.300 120.300 120.998 -0.698 RESID 466 (D): HA 4.620 4.620 4.687 -0.067 RESID 466 (D): CA 54.000 54.000 53.697 0.303 RESID 466 (D): H 8.780 8.780 8.323 0.457 RESID 467 (L): N 124.200 124.200 122.339 1.861 RESID 467 (L): HA 4.040 4.040 4.535 -0.495 RESID 467 (L): CA 54.100 54.100 54.066 0.034 RESID 467 (L): H 8.530 8.530 8.362 0.168 RESID 468 (P): HA 4.350 4.350 4.712 -0.362 RESID 468 (P): CA 63.300 63.300 62.664 0.636 N HA C CA CB H RESID 409 (D): -0.784 0.049 ----- 0.399 ----- -0.247 RESID 410 (D): ----- -0.161 ----- -0.727 ----- -0.452 RESID 411 (G): 1.638 ----- ----- 0.343 ----- 0.549 RESID 412 (Y): 0.232 -0.419 ----- 2.732 ----- 0.458 RESID 413 (R): -0.396 0.116 ----- 0.027 ----- 0.107 RESID 414 (W): -4.431 0.129 ----- -0.108 ----- -0.513 RESID 415 (R): -0.911 0.396 ----- -0.244 ----- -0.056 RESID 416 (K): 6.091 0.632 ----- -0.261 ----- 2.185 RESID 417 (Y): 0.691 0.841 ----- -1.662 ----- 1.277 RESID 418 (G): -5.018 ----- ----- 0.950 ----- -1.628 RESID 419 (Q): 1.247 1.549 ----- -0.148 ----- 0.964 RESID 420 (K): -1.184 0.242 ----- -2.095 ----- 0.857 RESID 421 (V): 1.227 -0.057 ----- 3.216 ----- 0.245 RESID 422 (V): 6.266 -0.063 ----- 0.033 ----- 1.292 RESID 423 (K): -2.662 -0.346 ----- 1.621 ----- 0.268 RESID 424 (G): 4.525 ----- ----- -0.670 ----- -0.056 RESID 425 (N): 2.846 0.071 ----- -1.065 ----- -0.224 RESID 426 (P): ----- 0.058 ----- -1.088 ----- ----- RESID 427 (Y): 1.825 0.226 ----- 0.159 ----- 0.135 RESID 428 (P): ----- -0.384 ----- 0.866 ----- ----- RESID 429 (R): 0.791 0.208 ----- -1.497 ----- 0.380 RESID 430 (S): 5.324 0.196 ----- 1.710 ----- 0.919 RESID 431 (Y): -3.034 -0.445 ----- 1.020 ----- -0.459 RESID 432 (Y): -3.882 0.809 ----- -1.425 ----- 1.063 RESID 433 (K): -2.258 0.570 ----- -0.757 ----- 0.589 RESID 434 (C): 3.002 -1.262 ----- 4.136 ----- -0.868 RESID 435 (T): -5.536 -0.750 ----- 2.043 ----- 0.051 RESID 436 (T): 8.793 -0.153 ----- 2.455 ----- 1.068 RESID 437 (P): ----- 0.176 ----- ----- ----- ----- RESID 438 (G): 3.966 ----- ----- 0.752 ----- 0.699 RESID 439 (C): 4.279 -0.156 ----- 2.689 ----- -0.483 RESID 440 (G): 0.074 ----- ----- -0.003 ----- 0.446 RESID 441 (V): -0.165 -0.347 ----- 5.253 ----- 0.062 RESID 442 (R): 4.929 -0.058 ----- -0.145 ----- 0.024 RESID 443 (K): 2.038 -0.017 ----- -0.742 ----- 0.719 RESID 444 (H): 4.205 0.642 ----- -3.210 ----- 0.482 RESID 445 (V): -1.164 -0.481 ----- 1.143 ----- 0.257 RESID 446 (E): -0.183 0.139 ----- -0.323 ----- 0.338 RESID 447 (R): 2.175 0.223 ----- 0.519 ----- 0.150 RESID 448 (A): 1.022 -0.016 ----- 0.731 ----- -0.409 RESID 449 (A): -1.927 0.132 ----- 0.528 ----- -0.040 RESID 450 (T): -3.583 -0.209 ----- 0.475 ----- 0.064 RESID 451 (D): -2.799 0.098 ----- -2.167 ----- -0.578 RESID 452 (P): ----- 0.000 ----- -0.617 ----- ----- RESID 453 (K): 1.175 -0.139 ----- 0.807 ----- -0.239 RESID 454 (A): 1.527 0.408 ----- -1.374 ----- 0.077 RESID 455 (V): 3.200 -0.267 ----- -0.683 ----- 0.180 RESID 456 (V): 8.786 -0.355 ----- 1.180 ----- 0.346 RESID 457 (T): 3.223 -0.537 ----- 0.142 ----- 0.177 RESID 458 (T): -2.261 -0.200 ----- -1.260 ----- 0.058 RESID 459 (Y): -3.747 0.142 ----- 0.825 ----- -0.136 RESID 460 (E): -2.699 -0.075 ----- 0.577 ----- 0.450 RESID 461 (G): 0.329 ----- ----- -1.074 ----- 0.014 RESID 462 (K): -2.456 0.115 ----- -1.578 ----- -0.090 RESID 463 (H): 3.621 -0.071 ----- 1.232 ----- 0.227 RESID 464 (N): 0.144 0.128 ----- -0.948 ----- -0.496 RESID 465 (H): -4.213 0.161 ----- -1.926 ----- -0.407 RESID 466 (D): -0.698 -0.067 ----- 0.303 ----- 0.457 RESID 467 (L): 1.861 -0.495 ----- 0.034 ----- 0.168 RESID 468 (P): ----- -0.362 ----- 0.636 ----- ----- DATA CS_STAT_INFO N RMS: 3.372 ppm Count: 55 Average Difference: -0.636 +/- 3.342 ppm DATA CS_STAT_INFO HA RMS: 0.417 ppm Count: 65 Average Difference: -0.026 +/- 0.420 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.532 ppm Count: 60 Average Difference: -0.204 +/- 1.531 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.625 ppm Count: 56 Average Difference: -0.181 +/- 0.603 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 408 (L): N 122.600 122.600 124.267 -1.667 RESID 408 (L): HA 4.260 4.260 4.639 -0.379 RESID 408 (L): CA 55.000 55.000 54.442 0.558 RESID 408 (L): H 8.090 8.090 8.293 -0.203 RESID 409 (D): N 122.500 122.500 122.025 0.475 RESID 409 (D): HA 4.640 4.640 4.538 0.102 RESID 409 (D): CA 55.100 55.100 55.662 -0.562 RESID 409 (D): H 8.140 8.140 8.338 -0.199 RESID 410 (D): HA 4.500 4.500 4.870 -0.370 RESID 410 (D): CA 53.200 53.200 54.588 -1.388 RESID 410 (D): H 8.570 8.570 8.365 0.205 RESID 411 (G): N 108.400 108.400 107.392 1.008 RESID 411 (G): CA 45.300 45.300 45.922 -0.622 RESID 411 (G): H 8.520 8.520 8.413 0.107 RESID 412 (Y): N 118.600 118.600 119.567 -0.967 RESID 412 (Y): HA 4.350 4.350 4.544 -0.194 RESID 412 (Y): CA 58.000 58.000 56.673 1.327 RESID 412 (Y): H 8.160 8.160 8.156 0.004 RESID 413 (R): N 121.100 121.100 120.498 0.602 RESID 413 (R): HA 4.780 4.780 4.653 0.127 RESID 413 (R): CA 55.100 55.100 55.359 -0.259 RESID 413 (R): H 8.750 8.750 8.492 0.258 RESID 414 (W): N 120.600 120.600 125.531 -4.931 RESID 414 (W): HA 5.580 5.580 5.037 0.543 RESID 414 (W): CA 56.100 56.100 56.415 -0.315 RESID 414 (W): H 8.250 8.250 8.748 -0.498 RESID 415 (R): N 122.900 122.900 123.987 -1.087 RESID 415 (R): HA 5.280 5.280 4.925 0.355 RESID 415 (R): CA 54.600 54.600 54.534 0.066 RESID 415 (R): H 9.450 9.450 8.429 1.021 RESID 416 (K): N 134.700 134.700 126.159 8.541 RESID 416 (K): HA 4.360 4.360 3.728 0.632 RESID 416 (K): CA 57.000 57.000 56.920 0.080 RESID 416 (K): H 11.120 11.120 8.752 2.368 RESID 417 (Y): N 118.600 118.600 120.912 -2.312 RESID 417 (Y): HA 5.260 5.260 4.455 0.805 RESID 417 (Y): CA 56.000 56.000 57.509 -1.509 RESID 417 (Y): H 8.900 8.900 7.762 1.138 RESID 418 (G): N 105.300 105.300 110.599 -5.299 RESID 418 (G): CA 45.900 45.900 44.705 1.195 RESID 418 (G): H 6.990 6.990 8.567 -1.577 RESID 419 (Q): N 122.600 122.600 119.823 2.777 RESID 419 (Q): HA 5.480 5.480 4.243 1.237 RESID 419 (Q): CA 56.600 56.600 56.292 0.308 RESID 419 (Q): H 9.000 9.000 8.214 0.786 RESID 420 (K): N 123.000 123.000 128.094 -5.094 RESID 420 (K): HA 4.900 4.900 4.653 0.247 RESID 420 (K): CA 52.800 52.800 55.533 -2.733 RESID 420 (K): H 9.140 9.140 8.203 0.937 RESID 421 (V): N 122.800 122.800 122.934 -0.134 RESID 421 (V): HA 4.280 4.280 4.669 -0.389 RESID 421 (V): CA 63.100 63.100 59.832 3.268 RESID 421 (V): H 8.550 8.550 8.305 0.245 RESID 422 (V): N 128.600 128.600 123.890 4.710 RESID 422 (V): HA 4.570 4.570 4.618 -0.048 RESID 422 (V): CA 60.200 60.200 59.449 0.751 RESID 422 (V): H 9.500 9.500 8.611 0.889 RESID 423 (K): N 123.800 123.800 126.528 -2.728 RESID 423 (K): HA 3.940 3.940 4.265 -0.325 RESID 423 (K): CA 58.300 58.300 56.283 2.017 RESID 423 (K): H 8.880 8.880 8.459 0.421 RESID 424 (G): N 110.800 110.800 107.110 3.690 RESID 424 (G): CA 45.300 45.300 46.244 -0.944 RESID 424 (G): H 8.600 8.600 8.705 -0.105 RESID 425 (N): N 119.800 119.800 116.623 3.177 RESID 425 (N): HA 5.140 5.140 5.052 0.088 RESID 425 (N): CA 50.100 50.100 51.878 -1.778 RESID 425 (N): H 7.600 7.600 7.699 -0.099 RESID 426 (P): HA 4.300 4.300 4.271 0.029 RESID 426 (P): CA 63.400 63.400 64.270 -0.870 RESID 427 (Y): N 121.100 121.100 120.177 0.923 RESID 427 (Y): HA 4.890 4.890 4.627 0.263 RESID 427 (Y): CA 55.100 55.100 55.276 -0.176 RESID 427 (Y): H 8.120 8.120 7.581 0.539 RESID 428 (P): HA 4.420 4.420 5.120 -0.700 RESID 428 (P): CA 63.300 63.300 62.335 0.965 RESID 429 (R): N 124.900 124.900 124.439 0.461 RESID 429 (R): HA 4.680 4.680 4.539 0.141 RESID 429 (R): CA 55.000 55.000 56.277 -1.277 RESID 429 (R): H 9.280 9.280 9.034 0.246 RESID 430 (S): N 122.200 122.200 116.568 5.632 RESID 430 (S): HA 4.960 4.960 4.774 0.186 RESID 430 (S): CA 59.300 59.300 57.590 1.710 RESID 430 (S): H 9.100 9.100 8.204 0.896 RESID 431 (Y): N 122.100 122.100 124.289 -2.189 RESID 431 (Y): HA 4.660 4.660 5.097 -0.437 RESID 431 (Y): CA 57.400 57.400 56.395 1.005 RESID 431 (Y): H 7.590 7.590 8.137 -0.547 RESID 432 (Y): N 120.300 120.300 124.519 -4.219 RESID 432 (Y): HA 5.720 5.720 5.188 0.532 RESID 432 (Y): CA 57.100 57.100 57.447 -0.347 RESID 432 (Y): H 9.370 9.370 8.972 0.398 RESID 433 (K): N 121.500 121.500 123.959 -2.459 RESID 433 (K): HA 5.830 5.830 5.303 0.527 RESID 433 (K): CA 54.200 54.200 54.410 -0.210 RESID 433 (K): H 9.960 9.960 8.771 1.189 RESID 434 (C): N 128.700 128.700 127.535 1.165 RESID 434 (C): HA 4.200 4.200 5.206 -1.006 RESID 434 (C): CA 60.300 60.300 57.476 2.824 RESID 434 (C): H 8.440 8.440 9.193 -0.753 RESID 435 (T): N 118.000 118.000 121.517 -3.517 RESID 435 (T): HA 4.270 4.270 4.891 -0.621 RESID 435 (T): CA 62.800 62.800 60.827 1.973 RESID 435 (T): H 8.200 8.200 8.166 0.034 RESID 436 (T): N 127.500 127.500 112.231 15.269 RESID 436 (T): HA 4.230 4.230 4.466 -0.236 RESID 436 (T): CA 63.300 63.300 61.037 2.263 RESID 436 (T): H 8.880 8.880 7.886 0.994 RESID 437 (P): HA 4.270 4.270 4.112 0.158 RESID 438 (G): N 112.800 112.800 110.111 2.689 RESID 438 (G): CA 45.400 45.400 44.524 0.876 RESID 438 (G): H 8.870 8.870 8.549 0.321 RESID 439 (C): N 123.900 123.900 119.674 4.226 RESID 439 (C): HA 4.600 4.600 4.912 -0.312 RESID 439 (C): CA 60.700 60.700 58.189 2.511 RESID 439 (C): H 7.870 7.870 8.443 -0.573 RESID 440 (G): N 113.300 113.300 112.430 0.870 RESID 440 (G): CA 45.400 45.400 45.229 0.171 RESID 440 (G): H 9.070 9.070 8.285 0.785 RESID 441 (V): N 123.400 123.400 123.764 -0.364 RESID 441 (V): HA 4.110 4.110 4.517 -0.407 RESID 441 (V): CA 65.500 65.500 60.349 5.151 RESID 441 (V): H 8.230 8.230 8.696 -0.466 RESID 442 (R): N 126.100 126.100 122.954 3.146 RESID 442 (R): HA 5.650 5.650 5.159 0.491 RESID 442 (R): CA 54.300 54.300 54.453 -0.153 RESID 442 (R): H 8.340 8.340 8.331 0.009 RESID 443 (K): N 120.700 120.700 121.881 -1.181 RESID 443 (K): HA 5.110 5.110 5.091 0.019 RESID 443 (K): CA 54.000 54.000 54.855 -0.855 RESID 443 (K): H 9.340 9.340 8.999 0.341 RESID 444 (H): N 122.000 122.000 122.640 -0.640 RESID 444 (H): HA 5.700 5.700 5.058 0.642 RESID 444 (H): CA 51.000 51.000 54.499 -3.499 RESID 444 (H): H 8.860 8.860 8.079 0.781 RESID 445 (V): N 121.200 121.200 124.396 -3.196 RESID 445 (V): HA 4.810 4.810 4.836 -0.026 RESID 445 (V): CA 61.600 61.600 61.449 0.151 RESID 445 (V): H 8.560 8.560 8.953 -0.393 RESID 446 (E): N 125.100 125.100 127.112 -2.012 RESID 446 (E): HA 4.910 4.910 4.784 0.127 RESID 446 (E): CA 54.400 54.400 54.138 0.263 RESID 446 (E): H 8.680 8.680 8.337 0.343 RESID 447 (R): N 122.400 122.400 121.667 0.733 RESID 447 (R): HA 4.690 4.690 4.584 0.106 RESID 447 (R): CA 55.400 55.400 55.007 0.393 RESID 447 (R): H 8.660 8.660 8.542 0.118 RESID 448 (A): N 125.000 125.000 124.901 0.099 RESID 448 (A): HA 4.220 4.220 4.477 -0.257 RESID 448 (A): CA 52.300 52.300 50.456 1.844 RESID 448 (A): H 8.100 8.100 7.995 0.105 RESID 449 (A): N 123.700 123.700 128.370 -4.670 RESID 449 (A): HA 4.220 4.220 3.849 0.371 RESID 449 (A): CA 55.200 55.200 54.990 0.210 RESID 449 (A): H 8.550 8.550 8.636 -0.086 RESID 450 (T): N 102.500 102.500 107.474 -4.974 RESID 450 (T): HA 4.340 4.340 4.386 -0.046 RESID 450 (T): CA 61.300 61.300 61.604 -0.304 RESID 450 (T): H 7.600 7.600 7.526 0.074 RESID 451 (D): N 118.200 118.200 120.863 -2.663 RESID 451 (D): HA 4.910 4.910 4.938 -0.028 RESID 451 (D): CA 52.000 52.000 52.938 -0.938 RESID 451 (D): H 7.060 7.060 8.082 -1.022 RESID 452 (P): HA 4.300 4.300 4.057 0.243 RESID 452 (P): CA 64.000 64.000 64.568 -0.568 RESID 453 (K): N 117.000 117.000 115.291 1.709 RESID 453 (K): HA 4.160 4.160 4.184 -0.024 RESID 453 (K): CA 56.700 56.700 57.124 -0.424 RESID 453 (K): H 7.880 7.880 8.371 -0.491 RESID 454 (A): N 124.700 124.700 123.020 1.680 RESID 454 (A): HA 4.570 4.570 4.509 0.061 RESID 454 (A): CA 51.200 51.200 51.307 -0.107 RESID 454 (A): H 8.060 8.060 7.976 0.084 RESID 455 (V): N 119.700 119.700 123.981 -4.281 RESID 455 (V): HA 4.370 4.370 4.773 -0.403 RESID 455 (V): CA 61.400 61.400 59.774 1.626 RESID 455 (V): H 8.190 8.190 8.343 -0.153 RESID 456 (V): N 129.400 129.400 122.471 6.929 RESID 456 (V): HA 4.310 4.310 4.575 -0.265 RESID 456 (V): CA 61.900 61.900 60.826 1.074 RESID 456 (V): H 9.220 9.220 8.856 0.364 RESID 457 (T): N 125.000 125.000 122.147 2.853 RESID 457 (T): HA 5.160 5.160 5.134 0.026 RESID 457 (T): CA 61.100 61.100 60.738 0.362 RESID 457 (T): H 8.560 8.560 8.376 0.184 RESID 458 (T): N 120.600 120.600 122.592 -1.992 RESID 458 (T): HA 4.550 4.550 4.628 -0.078 RESID 458 (T): CA 60.600 60.600 61.412 -0.812 RESID 458 (T): H 8.560 8.560 8.198 0.362 RESID 459 (Y): N 122.500 122.500 125.378 -2.878 RESID 459 (Y): HA 4.940 4.940 4.918 0.022 RESID 459 (Y): CA 57.800 57.800 57.404 0.396 RESID 459 (Y): H 8.870 8.870 8.869 0.001 RESID 460 (E): N 123.200 123.200 125.419 -2.219 RESID 460 (E): HA 4.630 4.630 4.630 0.000 RESID 460 (E): CA 55.600 55.600 55.556 0.044 RESID 460 (E): H 9.150 9.150 8.720 0.430 RESID 461 (G): N 112.700 112.700 113.009 -0.309 RESID 461 (G): CA 43.900 43.900 44.319 -0.418 RESID 461 (G): H 8.330 8.330 8.307 0.023 RESID 462 (K): N 118.300 118.300 120.735 -2.435 RESID 462 (K): HA 4.490 4.490 4.227 0.263 RESID 462 (K): CA 54.000 54.000 55.252 -1.252 RESID 462 (K): H 8.050 8.050 8.150 -0.100 RESID 463 (H): N 123.900 123.900 117.179 6.721 RESID 463 (H): HA 4.600 4.600 4.638 -0.038 RESID 463 (H): CA 57.200 57.200 55.723 1.477 RESID 463 (H): H 8.470 8.470 8.255 0.215 RESID 464 (N): N 124.400 124.400 120.979 3.421 RESID 464 (N): HA 4.950 4.950 4.753 0.197 RESID 464 (N): CA 51.500 51.500 52.468 -0.968 RESID 464 (N): H 8.360 8.360 8.515 -0.155 RESID 465 (H): N 112.100 112.100 113.947 -1.847 RESID 465 (H): HA 4.870 4.870 4.765 0.105 RESID 465 (H): CA 52.900 52.900 53.905 -1.005 RESID 465 (H): H 6.830 6.830 7.530 -0.700 RESID 466 (D): N 120.300 120.300 120.338 -0.038 RESID 466 (D): HA 4.620 4.620 4.334 0.286 RESID 466 (D): CA 54.000 54.000 56.075 -2.075 RESID 466 (D): H 8.780 8.780 8.391 0.389 RESID 467 (L): N 124.200 124.200 122.517 1.683 RESID 467 (L): HA 4.040 4.040 4.041 -0.001 RESID 467 (L): CA 54.100 54.100 52.274 1.826 RESID 467 (L): H 8.530 8.530 8.167 0.363 RESID 468 (P): HA 4.350 4.350 4.561 -0.211 RESID 468 (P): CA 63.300 63.300 62.149 1.151 N HA C CA CB H RESID 409 (D): 0.475 0.102 ----- -0.562 ----- -0.199 RESID 410 (D): ----- -0.370 ----- -1.388 ----- 0.205 RESID 411 (G): 1.008 ----- ----- -0.622 ----- 0.107 RESID 412 (Y): -0.967 -0.194 ----- 1.327 ----- 0.004 RESID 413 (R): 0.602 0.127 ----- -0.259 ----- 0.258 RESID 414 (W): -4.931 0.543 ----- -0.315 ----- -0.498 RESID 415 (R): -1.087 0.355 ----- 0.066 ----- 1.021 RESID 416 (K): 8.541 0.632 ----- 0.080 ----- 2.368 RESID 417 (Y): -2.312 0.805 ----- -1.509 ----- 1.138 RESID 418 (G): -5.299 ----- ----- 1.195 ----- -1.577 RESID 419 (Q): 2.777 1.237 ----- 0.308 ----- 0.786 RESID 420 (K): -5.094 0.247 ----- -2.733 ----- 0.937 RESID 421 (V): -0.134 -0.389 ----- 3.268 ----- 0.245 RESID 422 (V): 4.710 -0.048 ----- 0.751 ----- 0.889 RESID 423 (K): -2.728 -0.325 ----- 2.017 ----- 0.421 RESID 424 (G): 3.690 ----- ----- -0.944 ----- -0.105 RESID 425 (N): 3.177 0.088 ----- -1.778 ----- -0.099 RESID 426 (P): ----- 0.029 ----- -0.870 ----- ----- RESID 427 (Y): 0.923 0.263 ----- -0.176 ----- 0.539 RESID 428 (P): ----- -0.700 ----- 0.965 ----- ----- RESID 429 (R): 0.461 0.141 ----- -1.277 ----- 0.246 RESID 430 (S): 5.632 0.186 ----- 1.710 ----- 0.896 RESID 431 (Y): -2.189 -0.437 ----- 1.005 ----- -0.547 RESID 432 (Y): -4.219 0.532 ----- -0.347 ----- 0.398 RESID 433 (K): -2.459 0.527 ----- -0.210 ----- 1.189 RESID 434 (C): 1.165 -1.006 ----- 2.824 ----- -0.753 RESID 435 (T): -3.517 -0.621 ----- 1.973 ----- 0.034 RESID 436 (T): 15.269 -0.236 ----- 2.263 ----- 0.994 RESID 437 (P): ----- 0.158 ----- ----- ----- ----- RESID 438 (G): 2.689 ----- ----- 0.876 ----- 0.321 RESID 439 (C): 4.226 -0.312 ----- 2.511 ----- -0.573 RESID 440 (G): 0.870 ----- ----- 0.171 ----- 0.785 RESID 441 (V): -0.364 -0.407 ----- 5.151 ----- -0.466 RESID 442 (R): 3.146 0.491 ----- -0.153 ----- 0.009 RESID 443 (K): -1.181 0.019 ----- -0.855 ----- 0.341 RESID 444 (H): -0.640 0.642 ----- -3.499 ----- 0.781 RESID 445 (V): -3.196 -0.026 ----- 0.151 ----- -0.393 RESID 446 (E): -2.012 0.127 ----- 0.263 ----- 0.343 RESID 447 (R): 0.733 0.106 ----- 0.393 ----- 0.118 RESID 448 (A): 0.099 -0.257 ----- 1.844 ----- 0.105 RESID 449 (A): -4.670 0.371 ----- 0.210 ----- -0.086 RESID 450 (T): -4.974 -0.046 ----- -0.304 ----- 0.074 RESID 451 (D): -2.663 -0.028 ----- -0.938 ----- -1.022 RESID 452 (P): ----- 0.243 ----- -0.568 ----- ----- RESID 453 (K): 1.709 -0.024 ----- -0.424 ----- -0.491 RESID 454 (A): 1.680 0.061 ----- -0.107 ----- 0.084 RESID 455 (V): -4.281 -0.403 ----- 1.626 ----- -0.153 RESID 456 (V): 6.929 -0.265 ----- 1.074 ----- 0.364 RESID 457 (T): 2.853 0.026 ----- 0.362 ----- 0.184 RESID 458 (T): -1.992 -0.078 ----- -0.812 ----- 0.362 RESID 459 (Y): -2.878 0.022 ----- 0.396 ----- 0.001 RESID 460 (E): -2.219 0.000 ----- 0.044 ----- 0.430 RESID 461 (G): -0.309 ----- ----- -0.418 ----- 0.023 RESID 462 (K): -2.435 0.263 ----- -1.252 ----- -0.100 RESID 463 (H): 6.721 -0.038 ----- 1.477 ----- 0.215 RESID 464 (N): 3.421 0.197 ----- -0.968 ----- -0.155 RESID 465 (H): -1.847 0.105 ----- -1.005 ----- -0.700 RESID 466 (D): -0.038 0.286 ----- -2.075 ----- 0.389 RESID 467 (L): 1.683 -0.001 ----- 1.826 ----- 0.363 RESID 468 (P): ----- -0.211 ----- 1.151 ----- ----- DATA CS_STAT_INFO N RMS: 3.826 ppm Count: 55 Average Difference: -0.234 +/- 3.854 ppm DATA CS_STAT_INFO HA RMS: 0.388 ppm Count: 65 Average Difference: -0.054 +/- 0.388 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.480 ppm Count: 60 Average Difference: -0.224 +/- 1.475 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.640 ppm Count: 56 Average Difference: -0.176 +/- 0.621 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 408 (L): N 122.600 122.600 121.040 1.560 RESID 408 (L): HA 4.260 4.260 4.719 -0.459 RESID 408 (L): CA 55.000 55.000 54.438 0.562 RESID 408 (L): H 8.090 8.090 8.094 -0.004 RESID 409 (D): N 122.500 122.500 121.183 1.317 RESID 409 (D): HA 4.640 4.640 4.743 -0.103 RESID 409 (D): CA 55.100 55.100 54.449 0.651 RESID 409 (D): H 8.140 8.140 8.522 -0.382 RESID 410 (D): HA 4.500 4.500 4.697 -0.197 RESID 410 (D): CA 53.200 53.200 54.739 -1.539 RESID 410 (D): H 8.570 8.570 8.308 0.262 RESID 411 (G): N 108.400 108.400 107.422 0.978 RESID 411 (G): CA 45.300 45.300 45.315 -0.015 RESID 411 (G): H 8.520 8.520 8.466 0.054 RESID 412 (Y): N 118.600 118.600 115.600 3.000 RESID 412 (Y): HA 4.350 4.350 4.307 0.043 RESID 412 (Y): CA 58.000 58.000 56.822 1.177 RESID 412 (Y): H 8.160 8.160 7.492 0.668 RESID 413 (R): N 121.100 121.100 121.758 -0.658 RESID 413 (R): HA 4.780 4.780 4.510 0.270 RESID 413 (R): CA 55.100 55.100 56.322 -1.222 RESID 413 (R): H 8.750 8.750 8.421 0.329 RESID 414 (W): N 120.600 120.600 123.686 -3.086 RESID 414 (W): HA 5.580 5.580 5.421 0.159 RESID 414 (W): CA 56.100 56.100 56.341 -0.241 RESID 414 (W): H 8.250 8.250 8.609 -0.359 RESID 415 (R): N 122.900 122.900 123.053 -0.153 RESID 415 (R): HA 5.280 5.280 4.906 0.374 RESID 415 (R): CA 54.600 54.600 54.595 0.005 RESID 415 (R): H 9.450 9.450 9.406 0.044 RESID 416 (K): N 134.700 134.700 127.727 6.973 RESID 416 (K): HA 4.360 4.360 3.376 0.984 RESID 416 (K): CA 57.000 57.000 57.581 -0.581 RESID 416 (K): H 11.120 11.120 8.853 2.267 RESID 417 (Y): N 118.600 118.600 119.042 -0.442 RESID 417 (Y): HA 5.260 5.260 4.406 0.854 RESID 417 (Y): CA 56.000 56.000 57.527 -1.527 RESID 417 (Y): H 8.900 8.900 7.684 1.216 RESID 418 (G): N 105.300 105.300 111.106 -5.806 RESID 418 (G): CA 45.900 45.900 44.937 0.963 RESID 418 (G): H 6.990 6.990 8.622 -1.632 RESID 419 (Q): N 122.600 122.600 121.940 0.660 RESID 419 (Q): HA 5.480 5.480 4.307 1.173 RESID 419 (Q): CA 56.600 56.600 55.636 0.964 RESID 419 (Q): H 9.000 9.000 8.352 0.648 RESID 420 (K): N 123.000 123.000 126.827 -3.827 RESID 420 (K): HA 4.900 4.900 4.447 0.453 RESID 420 (K): CA 52.800 52.800 55.473 -2.673 RESID 420 (K): H 9.140 9.140 8.069 1.071 RESID 421 (V): N 122.800 122.800 121.194 1.606 RESID 421 (V): HA 4.280 4.280 4.276 0.004 RESID 421 (V): CA 63.100 63.100 60.184 2.916 RESID 421 (V): H 8.550 8.550 8.328 0.222 RESID 422 (V): N 128.600 128.600 122.983 5.617 RESID 422 (V): HA 4.570 4.570 4.602 -0.032 RESID 422 (V): CA 60.200 60.200 60.463 -0.263 RESID 422 (V): H 9.500 9.500 8.103 1.397 RESID 423 (K): N 123.800 123.800 126.846 -3.046 RESID 423 (K): HA 3.940 3.940 4.346 -0.406 RESID 423 (K): CA 58.300 58.300 56.538 1.762 RESID 423 (K): H 8.880 8.880 8.788 0.092 RESID 424 (G): N 110.800 110.800 111.974 -1.174 RESID 424 (G): CA 45.300 45.300 45.114 0.186 RESID 424 (G): H 8.600 8.600 8.799 -0.199 RESID 425 (N): N 119.800 119.800 118.536 1.264 RESID 425 (N): HA 5.140 5.140 5.180 -0.040 RESID 425 (N): CA 50.100 50.100 50.767 -0.667 RESID 425 (N): H 7.600 7.600 7.948 -0.348 RESID 426 (P): HA 4.300 4.300 4.186 0.114 RESID 426 (P): CA 63.400 63.400 64.224 -0.824 RESID 427 (Y): N 121.100 121.100 119.706 1.394 RESID 427 (Y): HA 4.890 4.890 4.588 0.302 RESID 427 (Y): CA 55.100 55.100 55.688 -0.588 RESID 427 (Y): H 8.120 8.120 7.645 0.475 RESID 428 (P): HA 4.420 4.420 4.765 -0.345 RESID 428 (P): CA 63.300 63.300 62.612 0.688 RESID 429 (R): N 124.900 124.900 124.325 0.575 RESID 429 (R): HA 4.680 4.680 4.226 0.454 RESID 429 (R): CA 55.000 55.000 56.805 -1.805 RESID 429 (R): H 9.280 9.280 8.895 0.385 RESID 430 (S): N 122.200 122.200 118.335 3.865 RESID 430 (S): HA 4.960 4.960 4.724 0.236 RESID 430 (S): CA 59.300 59.300 57.785 1.515 RESID 430 (S): H 9.100 9.100 8.336 0.764 RESID 431 (Y): N 122.100 122.100 123.838 -1.738 RESID 431 (Y): HA 4.660 4.660 4.988 -0.328 RESID 431 (Y): CA 57.400 57.400 56.443 0.957 RESID 431 (Y): H 7.590 7.590 8.042 -0.452 RESID 432 (Y): N 120.300 120.300 123.119 -2.819 RESID 432 (Y): HA 5.720 5.720 5.044 0.676 RESID 432 (Y): CA 57.100 57.100 58.013 -0.913 RESID 432 (Y): H 9.370 9.370 8.380 0.990 RESID 433 (K): N 121.500 121.500 123.557 -2.057 RESID 433 (K): HA 5.830 5.830 5.331 0.499 RESID 433 (K): CA 54.200 54.200 55.123 -0.923 RESID 433 (K): H 9.960 9.960 9.383 0.577 RESID 434 (C): N 128.700 128.700 126.649 2.051 RESID 434 (C): HA 4.200 4.200 5.410 -1.210 RESID 434 (C): CA 60.300 60.300 56.810 3.490 RESID 434 (C): H 8.440 8.440 9.444 -1.004 RESID 435 (T): N 118.000 118.000 120.634 -2.634 RESID 435 (T): HA 4.270 4.270 4.735 -0.465 RESID 435 (T): CA 62.800 62.800 60.706 2.094 RESID 435 (T): H 8.200 8.200 8.059 0.141 RESID 436 (T): N 127.500 127.500 115.979 11.521 RESID 436 (T): HA 4.230 4.230 4.439 -0.209 RESID 436 (T): CA 63.300 63.300 60.856 2.444 RESID 436 (T): H 8.880 8.880 7.872 1.008 RESID 437 (P): HA 4.270 4.270 4.145 0.125 RESID 438 (G): N 112.800 112.800 108.662 4.138 RESID 438 (G): CA 45.400 45.400 44.566 0.834 RESID 438 (G): H 8.870 8.870 8.292 0.578 RESID 439 (C): N 123.900 123.900 119.552 4.348 RESID 439 (C): HA 4.600 4.600 4.767 -0.167 RESID 439 (C): CA 60.700 60.700 57.908 2.792 RESID 439 (C): H 7.870 7.870 8.315 -0.445 RESID 440 (G): N 113.300 113.300 113.751 -0.451 RESID 440 (G): CA 45.400 45.400 45.443 -0.043 RESID 440 (G): H 9.070 9.070 8.599 0.471 RESID 441 (V): N 123.400 123.400 123.048 0.352 RESID 441 (V): HA 4.110 4.110 4.385 -0.275 RESID 441 (V): CA 65.500 65.500 60.560 4.940 RESID 441 (V): H 8.230 8.230 7.552 0.678 RESID 442 (R): N 126.100 126.100 121.905 4.195 RESID 442 (R): HA 5.650 5.650 5.762 -0.112 RESID 442 (R): CA 54.300 54.300 54.668 -0.368 RESID 442 (R): H 8.340 8.340 8.516 -0.176 RESID 443 (K): N 120.700 120.700 121.005 -0.305 RESID 443 (K): HA 5.110 5.110 5.277 -0.167 RESID 443 (K): CA 54.000 54.000 54.775 -0.775 RESID 443 (K): H 9.340 9.340 9.231 0.109 RESID 444 (H): N 122.000 122.000 121.049 0.951 RESID 444 (H): HA 5.700 5.700 4.635 1.065 RESID 444 (H): CA 51.000 51.000 54.787 -3.787 RESID 444 (H): H 8.860 8.860 8.670 0.190 RESID 445 (V): N 121.200 121.200 126.045 -4.845 RESID 445 (V): HA 4.810 4.810 4.839 -0.029 RESID 445 (V): CA 61.600 61.600 61.082 0.518 RESID 445 (V): H 8.560 8.560 7.810 0.750 RESID 446 (E): N 125.100 125.100 126.049 -0.949 RESID 446 (E): HA 4.910 4.910 4.638 0.272 RESID 446 (E): CA 54.400 54.400 53.763 0.637 RESID 446 (E): H 8.680 8.680 8.292 0.388 RESID 447 (R): N 122.400 122.400 122.716 -0.316 RESID 447 (R): HA 4.690 4.690 4.342 0.348 RESID 447 (R): CA 55.400 55.400 55.131 0.269 RESID 447 (R): H 8.660 8.660 8.575 0.085 RESID 448 (A): N 125.000 125.000 127.334 -2.334 RESID 448 (A): HA 4.220 4.220 4.009 0.211 RESID 448 (A): CA 52.300 52.300 52.410 -0.110 RESID 448 (A): H 8.100 8.100 8.446 -0.346 RESID 449 (A): N 123.700 123.700 125.249 -1.549 RESID 449 (A): HA 4.220 4.220 4.044 0.176 RESID 449 (A): CA 55.200 55.200 54.476 0.724 RESID 449 (A): H 8.550 8.550 8.492 0.058 RESID 450 (T): N 102.500 102.500 104.461 -1.961 RESID 450 (T): HA 4.340 4.340 4.411 -0.071 RESID 450 (T): CA 61.300 61.300 60.870 0.430 RESID 450 (T): H 7.600 7.600 7.382 0.218 RESID 451 (D): N 118.200 118.200 120.976 -2.776 RESID 451 (D): HA 4.910 4.910 4.880 0.030 RESID 451 (D): CA 52.000 52.000 53.469 -1.469 RESID 451 (D): H 7.060 7.060 7.857 -0.797 RESID 452 (P): HA 4.300 4.300 4.374 -0.074 RESID 452 (P): CA 64.000 64.000 64.102 -0.102 RESID 453 (K): N 117.000 117.000 115.426 1.574 RESID 453 (K): HA 4.160 4.160 4.336 -0.176 RESID 453 (K): CA 56.700 56.700 55.454 1.246 RESID 453 (K): H 7.880 7.880 8.086 -0.206 RESID 454 (A): N 124.700 124.700 122.797 1.903 RESID 454 (A): HA 4.570 4.570 4.173 0.397 RESID 454 (A): CA 51.200 51.200 53.149 -1.949 RESID 454 (A): H 8.060 8.060 7.367 0.693 RESID 455 (V): N 119.700 119.700 116.179 3.521 RESID 455 (V): HA 4.370 4.370 3.840 0.530 RESID 455 (V): CA 61.400 61.400 62.361 -0.961 RESID 455 (V): H 8.190 8.190 7.748 0.442 RESID 456 (V): N 129.400 129.400 124.357 5.043 RESID 456 (V): HA 4.310 4.310 4.483 -0.173 RESID 456 (V): CA 61.900 61.900 60.375 1.525 RESID 456 (V): H 9.220 9.220 8.647 0.573 RESID 457 (T): N 125.000 125.000 122.725 2.275 RESID 457 (T): HA 5.160 5.160 5.324 -0.164 RESID 457 (T): CA 61.100 61.100 60.525 0.575 RESID 457 (T): H 8.560 8.560 8.309 0.251 RESID 458 (T): N 120.600 120.600 122.716 -2.116 RESID 458 (T): HA 4.550 4.550 4.600 -0.050 RESID 458 (T): CA 60.600 60.600 61.319 -0.719 RESID 458 (T): H 8.560 8.560 8.539 0.021 RESID 459 (Y): N 122.500 122.500 126.051 -3.551 RESID 459 (Y): HA 4.940 4.940 4.856 0.084 RESID 459 (Y): CA 57.800 57.800 57.852 -0.052 RESID 459 (Y): H 8.870 8.870 8.876 -0.006 RESID 460 (E): N 123.200 123.200 125.656 -2.456 RESID 460 (E): HA 4.630 4.630 4.791 -0.161 RESID 460 (E): CA 55.600 55.600 56.091 -0.491 RESID 460 (E): H 9.150 9.150 8.634 0.516 RESID 461 (G): N 112.700 112.700 111.250 1.450 RESID 461 (G): CA 43.900 43.900 44.631 -0.731 RESID 461 (G): H 8.330 8.330 8.410 -0.080 RESID 462 (K): N 118.300 118.300 122.921 -4.621 RESID 462 (K): HA 4.490 4.490 4.379 0.111 RESID 462 (K): CA 54.000 54.000 55.560 -1.560 RESID 462 (K): H 8.050 8.050 8.193 -0.143 RESID 463 (H): N 123.900 123.900 122.132 1.768 RESID 463 (H): HA 4.600 4.600 4.688 -0.088 RESID 463 (H): CA 57.200 57.200 56.254 0.946 RESID 463 (H): H 8.470 8.470 8.516 -0.046 RESID 464 (N): N 124.400 124.400 123.085 1.315 RESID 464 (N): HA 4.950 4.950 4.846 0.104 RESID 464 (N): CA 51.500 51.500 52.541 -1.041 RESID 464 (N): H 8.360 8.360 8.906 -0.546 RESID 465 (H): N 112.100 112.100 115.184 -3.084 RESID 465 (H): HA 4.870 4.870 4.856 0.014 RESID 465 (H): CA 52.900 52.900 54.876 -1.976 RESID 465 (H): H 6.830 6.830 7.189 -0.359 RESID 466 (D): N 120.300 120.300 122.906 -2.606 RESID 466 (D): HA 4.620 4.620 4.376 0.244 RESID 466 (D): CA 54.000 54.000 55.725 -1.725 RESID 466 (D): H 8.780 8.780 8.671 0.109 RESID 467 (L): N 124.200 124.200 116.896 7.304 RESID 467 (L): HA 4.040 4.040 4.793 -0.753 RESID 467 (L): CA 54.100 54.100 53.534 0.566 RESID 467 (L): H 8.530 8.530 8.057 0.473 RESID 468 (P): HA 4.350 4.350 4.565 -0.215 RESID 468 (P): CA 63.300 63.300 63.413 -0.113 N HA C CA CB H RESID 409 (D): 1.317 -0.103 ----- 0.651 ----- -0.382 RESID 410 (D): ----- -0.197 ----- -1.539 ----- 0.262 RESID 411 (G): 0.978 ----- ----- -0.015 ----- 0.054 RESID 412 (Y): 3.000 0.043 ----- 1.177 ----- 0.668 RESID 413 (R): -0.658 0.270 ----- -1.222 ----- 0.329 RESID 414 (W): -3.086 0.159 ----- -0.241 ----- -0.359 RESID 415 (R): -0.153 0.374 ----- 0.005 ----- 0.044 RESID 416 (K): 6.973 0.984 ----- -0.581 ----- 2.267 RESID 417 (Y): -0.442 0.854 ----- -1.527 ----- 1.216 RESID 418 (G): -5.806 ----- ----- 0.963 ----- -1.632 RESID 419 (Q): 0.660 1.173 ----- 0.964 ----- 0.648 RESID 420 (K): -3.827 0.453 ----- -2.673 ----- 1.071 RESID 421 (V): 1.606 0.004 ----- 2.916 ----- 0.222 RESID 422 (V): 5.617 -0.032 ----- -0.263 ----- 1.397 RESID 423 (K): -3.046 -0.406 ----- 1.762 ----- 0.092 RESID 424 (G): -1.174 ----- ----- 0.186 ----- -0.199 RESID 425 (N): 1.264 -0.040 ----- -0.667 ----- -0.348 RESID 426 (P): ----- 0.114 ----- -0.824 ----- ----- RESID 427 (Y): 1.394 0.302 ----- -0.588 ----- 0.475 RESID 428 (P): ----- -0.345 ----- 0.688 ----- ----- RESID 429 (R): 0.575 0.454 ----- -1.805 ----- 0.385 RESID 430 (S): 3.865 0.236 ----- 1.515 ----- 0.764 RESID 431 (Y): -1.738 -0.328 ----- 0.957 ----- -0.452 RESID 432 (Y): -2.819 0.676 ----- -0.913 ----- 0.990 RESID 433 (K): -2.057 0.499 ----- -0.923 ----- 0.577 RESID 434 (C): 2.051 -1.210 ----- 3.490 ----- -1.004 RESID 435 (T): -2.634 -0.465 ----- 2.094 ----- 0.141 RESID 436 (T): 11.521 -0.209 ----- 2.444 ----- 1.008 RESID 437 (P): ----- 0.125 ----- ----- ----- ----- RESID 438 (G): 4.138 ----- ----- 0.834 ----- 0.578 RESID 439 (C): 4.348 -0.167 ----- 2.792 ----- -0.445 RESID 440 (G): -0.451 ----- ----- -0.043 ----- 0.471 RESID 441 (V): 0.352 -0.275 ----- 4.940 ----- 0.678 RESID 442 (R): 4.195 -0.112 ----- -0.368 ----- -0.176 RESID 443 (K): -0.305 -0.167 ----- -0.775 ----- 0.109 RESID 444 (H): 0.951 1.065 ----- -3.787 ----- 0.190 RESID 445 (V): -4.845 -0.029 ----- 0.518 ----- 0.750 RESID 446 (E): -0.949 0.272 ----- 0.637 ----- 0.388 RESID 447 (R): -0.316 0.348 ----- 0.269 ----- 0.085 RESID 448 (A): -2.334 0.211 ----- -0.110 ----- -0.346 RESID 449 (A): -1.549 0.176 ----- 0.724 ----- 0.058 RESID 450 (T): -1.961 -0.071 ----- 0.430 ----- 0.218 RESID 451 (D): -2.776 0.030 ----- -1.469 ----- -0.797 RESID 452 (P): ----- -0.074 ----- -0.102 ----- ----- RESID 453 (K): 1.574 -0.176 ----- 1.246 ----- -0.206 RESID 454 (A): 1.903 0.397 ----- -1.949 ----- 0.693 RESID 455 (V): 3.521 0.530 ----- -0.961 ----- 0.442 RESID 456 (V): 5.043 -0.173 ----- 1.525 ----- 0.573 RESID 457 (T): 2.275 -0.164 ----- 0.575 ----- 0.251 RESID 458 (T): -2.116 -0.050 ----- -0.719 ----- 0.021 RESID 459 (Y): -3.551 0.084 ----- -0.052 ----- -0.006 RESID 460 (E): -2.456 -0.161 ----- -0.491 ----- 0.516 RESID 461 (G): 1.450 ----- ----- -0.731 ----- -0.080 RESID 462 (K): -4.621 0.111 ----- -1.560 ----- -0.143 RESID 463 (H): 1.768 -0.088 ----- 0.946 ----- -0.046 RESID 464 (N): 1.315 0.104 ----- -1.041 ----- -0.546 RESID 465 (H): -3.084 0.014 ----- -1.976 ----- -0.359 RESID 466 (D): -2.606 0.244 ----- -1.725 ----- 0.109 RESID 467 (L): 7.304 -0.753 ----- 0.566 ----- 0.473 RESID 468 (P): ----- -0.215 ----- -0.113 ----- ----- DATA CS_STAT_INFO N RMS: 3.340 ppm Count: 55 Average Difference: -0.385 +/- 3.348 ppm DATA CS_STAT_INFO HA RMS: 0.412 ppm Count: 65 Average Difference: -0.076 +/- 0.408 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.503 ppm Count: 60 Average Difference: -0.077 +/- 1.514 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.645 ppm Count: 56 Average Difference: -0.209 +/- 0.616 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 408 (L): N 122.600 122.600 124.768 -2.168 RESID 408 (L): HA 4.260 4.260 4.544 -0.284 RESID 408 (L): CA 55.000 55.000 54.444 0.556 RESID 408 (L): H 8.090 8.090 7.757 0.333 RESID 409 (D): N 122.500 122.500 118.956 3.544 RESID 409 (D): HA 4.640 4.640 4.868 -0.228 RESID 409 (D): CA 55.100 55.100 54.804 0.296 RESID 409 (D): H 8.140 8.140 8.195 -0.055 RESID 410 (D): HA 4.500 4.500 4.666 -0.166 RESID 410 (D): CA 53.200 53.200 54.010 -0.810 RESID 410 (D): H 8.570 8.570 8.849 -0.279 RESID 411 (G): N 108.400 108.400 107.677 0.723 RESID 411 (G): CA 45.300 45.300 44.839 0.461 RESID 411 (G): H 8.520 8.520 7.815 0.705 RESID 412 (Y): N 118.600 118.600 119.052 -0.452 RESID 412 (Y): HA 4.350 4.350 4.681 -0.331 RESID 412 (Y): CA 58.000 58.000 55.874 2.126 RESID 412 (Y): H 8.160 8.160 7.746 0.414 RESID 413 (R): N 121.100 121.100 120.519 0.581 RESID 413 (R): HA 4.780 4.780 4.703 0.077 RESID 413 (R): CA 55.100 55.100 55.419 -0.319 RESID 413 (R): H 8.750 8.750 8.558 0.192 RESID 414 (W): N 120.600 120.600 124.282 -3.682 RESID 414 (W): HA 5.580 5.580 5.244 0.336 RESID 414 (W): CA 56.100 56.100 56.549 -0.449 RESID 414 (W): H 8.250 8.250 8.765 -0.515 RESID 415 (R): N 122.900 122.900 123.385 -0.485 RESID 415 (R): HA 5.280 5.280 4.915 0.365 RESID 415 (R): CA 54.600 54.600 54.467 0.133 RESID 415 (R): H 9.450 9.450 9.031 0.419 RESID 416 (K): N 134.700 134.700 127.090 7.610 RESID 416 (K): HA 4.360 4.360 3.886 0.474 RESID 416 (K): CA 57.000 57.000 56.516 0.485 RESID 416 (K): H 11.120 11.120 8.875 2.245 RESID 417 (Y): N 118.600 118.600 122.610 -4.010 RESID 417 (Y): HA 5.260 5.260 4.509 0.751 RESID 417 (Y): CA 56.000 56.000 57.655 -1.655 RESID 417 (Y): H 8.900 8.900 7.910 0.990 RESID 418 (G): N 105.300 105.300 112.523 -7.223 RESID 418 (G): CA 45.900 45.900 44.533 1.367 RESID 418 (G): H 6.990 6.990 8.357 -1.367 RESID 419 (Q): N 122.600 122.600 119.849 2.751 RESID 419 (Q): HA 5.480 5.480 4.617 0.863 RESID 419 (Q): CA 56.600 56.600 55.683 0.917 RESID 419 (Q): H 9.000 9.000 8.457 0.543 RESID 420 (K): N 123.000 123.000 124.114 -1.114 RESID 420 (K): HA 4.900 4.900 4.719 0.181 RESID 420 (K): CA 52.800 52.800 54.782 -1.982 RESID 420 (K): H 9.140 9.140 8.097 1.043 RESID 421 (V): N 122.800 122.800 121.493 1.307 RESID 421 (V): HA 4.280 4.280 4.631 -0.351 RESID 421 (V): CA 63.100 63.100 59.384 3.716 RESID 421 (V): H 8.550 8.550 8.410 0.140 RESID 422 (V): N 128.600 128.600 124.902 3.698 RESID 422 (V): HA 4.570 4.570 4.545 0.025 RESID 422 (V): CA 60.200 60.200 59.360 0.840 RESID 422 (V): H 9.500 9.500 8.274 1.226 RESID 423 (K): N 123.800 123.800 125.292 -1.492 RESID 423 (K): HA 3.940 3.940 4.217 -0.277 RESID 423 (K): CA 58.300 58.300 57.048 1.252 RESID 423 (K): H 8.880 8.880 8.705 0.175 RESID 424 (G): N 110.800 110.800 107.340 3.460 RESID 424 (G): CA 45.300 45.300 46.088 -0.788 RESID 424 (G): H 8.600 8.600 8.698 -0.098 RESID 425 (N): N 119.800 119.800 117.331 2.469 RESID 425 (N): HA 5.140 5.140 5.046 0.094 RESID 425 (N): CA 50.100 50.100 51.282 -1.182 RESID 425 (N): H 7.600 7.600 7.780 -0.180 RESID 426 (P): HA 4.300 4.300 4.312 -0.012 RESID 426 (P): CA 63.400 63.400 64.290 -0.890 RESID 427 (Y): N 121.100 121.100 118.802 2.298 RESID 427 (Y): HA 4.890 4.890 4.675 0.215 RESID 427 (Y): CA 55.100 55.100 55.065 0.035 RESID 427 (Y): H 8.120 8.120 8.300 -0.180 RESID 428 (P): HA 4.420 4.420 5.179 -0.759 RESID 428 (P): CA 63.300 63.300 62.248 1.052 RESID 429 (R): N 124.900 124.900 123.526 1.374 RESID 429 (R): HA 4.680 4.680 4.458 0.222 RESID 429 (R): CA 55.000 55.000 55.566 -0.566 RESID 429 (R): H 9.280 9.280 9.154 0.126 RESID 430 (S): N 122.200 122.200 113.903 8.297 RESID 430 (S): HA 4.960 4.960 4.764 0.196 RESID 430 (S): CA 59.300 59.300 57.642 1.659 RESID 430 (S): H 9.100 9.100 7.935 1.165 RESID 431 (Y): N 122.100 122.100 122.291 -0.191 RESID 431 (Y): HA 4.660 4.660 5.004 -0.344 RESID 431 (Y): CA 57.400 57.400 56.416 0.984 RESID 431 (Y): H 7.590 7.590 8.108 -0.518 RESID 432 (Y): N 120.300 120.300 124.672 -4.372 RESID 432 (Y): HA 5.720 5.720 5.090 0.630 RESID 432 (Y): CA 57.100 57.100 57.760 -0.660 RESID 432 (Y): H 9.370 9.370 8.253 1.117 RESID 433 (K): N 121.500 121.500 123.033 -1.533 RESID 433 (K): HA 5.830 5.830 5.376 0.454 RESID 433 (K): CA 54.200 54.200 54.231 -0.031 RESID 433 (K): H 9.960 9.960 9.004 0.956 RESID 434 (C): N 128.700 128.700 125.746 2.954 RESID 434 (C): HA 4.200 4.200 4.989 -0.789 RESID 434 (C): CA 60.300 60.300 57.093 3.207 RESID 434 (C): H 8.440 8.440 9.146 -0.706 RESID 435 (T): N 118.000 118.000 121.583 -3.583 RESID 435 (T): HA 4.270 4.270 4.901 -0.631 RESID 435 (T): CA 62.800 62.800 60.789 2.011 RESID 435 (T): H 8.200 8.200 8.156 0.044 RESID 436 (T): N 127.500 127.500 112.035 15.465 RESID 436 (T): HA 4.230 4.230 4.389 -0.159 RESID 436 (T): CA 63.300 63.300 61.281 2.019 RESID 436 (T): H 8.880 8.880 7.734 1.145 RESID 437 (P): HA 4.270 4.270 4.204 0.066 RESID 438 (G): N 112.800 112.800 103.223 9.577 RESID 438 (G): CA 45.400 45.400 44.181 1.219 RESID 438 (G): H 8.870 8.870 8.253 0.617 RESID 439 (C): N 123.900 123.900 119.518 4.382 RESID 439 (C): HA 4.600 4.600 4.748 -0.148 RESID 439 (C): CA 60.700 60.700 58.624 2.076 RESID 439 (C): H 7.870 7.870 7.813 0.057 RESID 440 (G): N 113.300 113.300 112.038 1.262 RESID 440 (G): CA 45.400 45.400 45.265 0.135 RESID 440 (G): H 9.070 9.070 8.128 0.942 RESID 441 (V): N 123.400 123.400 123.310 0.090 RESID 441 (V): HA 4.110 4.110 4.448 -0.338 RESID 441 (V): CA 65.500 65.500 60.391 5.109 RESID 441 (V): H 8.230 8.230 8.811 -0.581 RESID 442 (R): N 126.100 126.100 121.744 4.356 RESID 442 (R): HA 5.650 5.650 5.304 0.346 RESID 442 (R): CA 54.300 54.300 54.912 -0.612 RESID 442 (R): H 8.340 8.340 8.451 -0.111 RESID 443 (K): N 120.700 120.700 119.364 1.336 RESID 443 (K): HA 5.110 5.110 5.248 -0.138 RESID 443 (K): CA 54.000 54.000 55.037 -1.037 RESID 443 (K): H 9.340 9.340 8.931 0.409 RESID 444 (H): N 122.000 122.000 121.238 0.762 RESID 444 (H): HA 5.700 5.700 4.731 0.969 RESID 444 (H): CA 51.000 51.000 54.638 -3.638 RESID 444 (H): H 8.860 8.860 8.339 0.521 RESID 445 (V): N 121.200 121.200 127.480 -6.280 RESID 445 (V): HA 4.810 4.810 4.925 -0.115 RESID 445 (V): CA 61.600 61.600 61.079 0.521 RESID 445 (V): H 8.560 8.560 8.091 0.469 RESID 446 (E): N 125.100 125.100 126.318 -1.218 RESID 446 (E): HA 4.910 4.910 4.630 0.280 RESID 446 (E): CA 54.400 54.400 53.804 0.596 RESID 446 (E): H 8.680 8.680 8.618 0.062 RESID 447 (R): N 122.400 122.400 121.574 0.826 RESID 447 (R): HA 4.690 4.690 4.365 0.325 RESID 447 (R): CA 55.400 55.400 54.982 0.418 RESID 447 (R): H 8.660 8.660 8.589 0.071 RESID 448 (A): N 125.000 125.000 122.866 2.134 RESID 448 (A): HA 4.220 4.220 4.464 -0.244 RESID 448 (A): CA 52.300 52.300 50.665 1.635 RESID 448 (A): H 8.100 8.100 7.915 0.185 RESID 449 (A): N 123.700 123.700 127.635 -3.935 RESID 449 (A): HA 4.220 4.220 3.928 0.292 RESID 449 (A): CA 55.200 55.200 54.850 0.350 RESID 449 (A): H 8.550 8.550 8.579 -0.029 RESID 450 (T): N 102.500 102.500 106.084 -3.584 RESID 450 (T): HA 4.340 4.340 4.258 0.082 RESID 450 (T): CA 61.300 61.300 61.915 -0.615 RESID 450 (T): H 7.600 7.600 7.529 0.071 RESID 451 (D): N 118.200 118.200 122.175 -3.975 RESID 451 (D): HA 4.910 4.910 4.980 -0.070 RESID 451 (D): CA 52.000 52.000 51.359 0.641 RESID 451 (D): H 7.060 7.060 7.789 -0.729 RESID 452 (P): HA 4.300 4.300 4.063 0.237 RESID 452 (P): CA 64.000 64.000 63.840 0.160 RESID 453 (K): N 117.000 117.000 116.161 0.839 RESID 453 (K): HA 4.160 4.160 4.299 -0.139 RESID 453 (K): CA 56.700 56.700 55.866 0.834 RESID 453 (K): H 7.880 7.880 7.825 0.055 RESID 454 (A): N 124.700 124.700 122.696 2.004 RESID 454 (A): HA 4.570 4.570 4.140 0.430 RESID 454 (A): CA 51.200 51.200 53.974 -2.774 RESID 454 (A): H 8.060 8.060 7.296 0.764 RESID 455 (V): N 119.700 119.700 116.244 3.456 RESID 455 (V): HA 4.370 4.370 3.862 0.508 RESID 455 (V): CA 61.400 61.400 62.512 -1.112 RESID 455 (V): H 8.190 8.190 7.978 0.212 RESID 456 (V): N 129.400 129.400 122.484 6.916 RESID 456 (V): HA 4.310 4.310 4.600 -0.290 RESID 456 (V): CA 61.900 61.900 60.685 1.215 RESID 456 (V): H 9.220 9.220 8.940 0.280 RESID 457 (T): N 125.000 125.000 121.277 3.723 RESID 457 (T): HA 5.160 5.160 5.295 -0.135 RESID 457 (T): CA 61.100 61.100 60.752 0.348 RESID 457 (T): H 8.560 8.560 8.216 0.344 RESID 458 (T): N 120.600 120.600 122.668 -2.068 RESID 458 (T): HA 4.550 4.550 4.682 -0.132 RESID 458 (T): CA 60.600 60.600 61.437 -0.837 RESID 458 (T): H 8.560 8.560 8.545 0.015 RESID 459 (Y): N 122.500 122.500 126.566 -4.066 RESID 459 (Y): HA 4.940 4.940 4.797 0.143 RESID 459 (Y): CA 57.800 57.800 58.157 -0.357 RESID 459 (Y): H 8.870 8.870 8.958 -0.088 RESID 460 (E): N 123.200 123.200 125.883 -2.683 RESID 460 (E): HA 4.630 4.630 4.750 -0.120 RESID 460 (E): CA 55.600 55.600 55.826 -0.226 RESID 460 (E): H 9.150 9.150 8.642 0.508 RESID 461 (G): N 112.700 112.700 112.185 0.515 RESID 461 (G): CA 43.900 43.900 44.484 -0.584 RESID 461 (G): H 8.330 8.330 8.369 -0.039 RESID 462 (K): N 118.300 118.300 122.442 -4.142 RESID 462 (K): HA 4.490 4.490 4.427 0.063 RESID 462 (K): CA 54.000 54.000 55.526 -1.526 RESID 462 (K): H 8.050 8.050 8.299 -0.249 RESID 463 (H): N 123.900 123.900 118.498 5.402 RESID 463 (H): HA 4.600 4.600 4.607 -0.007 RESID 463 (H): CA 57.200 57.200 55.464 1.736 RESID 463 (H): H 8.470 8.470 8.415 0.055 RESID 464 (N): N 124.400 124.400 121.173 3.227 RESID 464 (N): HA 4.950 4.950 4.783 0.167 RESID 464 (N): CA 51.500 51.500 52.642 -1.142 RESID 464 (N): H 8.360 8.360 8.707 -0.347 RESID 465 (H): N 112.100 112.100 114.938 -2.838 RESID 465 (H): HA 4.870 4.870 4.717 0.153 RESID 465 (H): CA 52.900 52.900 53.706 -0.806 RESID 465 (H): H 6.830 6.830 7.400 -0.570 RESID 466 (D): N 120.300 120.300 121.175 -0.875 RESID 466 (D): HA 4.620 4.620 4.297 0.323 RESID 466 (D): CA 54.000 54.000 55.845 -1.845 RESID 466 (D): H 8.780 8.780 8.352 0.428 RESID 467 (L): N 124.200 124.200 122.445 1.755 RESID 467 (L): HA 4.040 4.040 4.872 -0.832 RESID 467 (L): CA 54.100 54.100 52.734 1.366 RESID 467 (L): H 8.530 8.530 8.273 0.257 RESID 468 (P): HA 4.350 4.350 4.686 -0.336 RESID 468 (P): CA 63.300 63.300 62.436 0.864 N HA C CA CB H RESID 409 (D): 3.544 -0.228 ----- 0.296 ----- -0.055 RESID 410 (D): ----- -0.166 ----- -0.810 ----- -0.279 RESID 411 (G): 0.723 ----- ----- 0.461 ----- 0.705 RESID 412 (Y): -0.452 -0.331 ----- 2.126 ----- 0.414 RESID 413 (R): 0.581 0.077 ----- -0.319 ----- 0.192 RESID 414 (W): -3.682 0.336 ----- -0.449 ----- -0.515 RESID 415 (R): -0.485 0.365 ----- 0.133 ----- 0.419 RESID 416 (K): 7.610 0.474 ----- 0.485 ----- 2.245 RESID 417 (Y): -4.010 0.751 ----- -1.655 ----- 0.990 RESID 418 (G): -7.223 ----- ----- 1.367 ----- -1.367 RESID 419 (Q): 2.751 0.863 ----- 0.917 ----- 0.543 RESID 420 (K): -1.114 0.181 ----- -1.982 ----- 1.043 RESID 421 (V): 1.307 -0.351 ----- 3.716 ----- 0.140 RESID 422 (V): 3.698 0.025 ----- 0.840 ----- 1.226 RESID 423 (K): -1.492 -0.277 ----- 1.252 ----- 0.175 RESID 424 (G): 3.460 ----- ----- -0.788 ----- -0.098 RESID 425 (N): 2.469 0.094 ----- -1.182 ----- -0.180 RESID 426 (P): ----- -0.012 ----- -0.890 ----- ----- RESID 427 (Y): 2.298 0.215 ----- 0.035 ----- -0.180 RESID 428 (P): ----- -0.759 ----- 1.052 ----- ----- RESID 429 (R): 1.374 0.222 ----- -0.566 ----- 0.126 RESID 430 (S): 8.297 0.196 ----- 1.659 ----- 1.165 RESID 431 (Y): -0.191 -0.344 ----- 0.984 ----- -0.518 RESID 432 (Y): -4.372 0.630 ----- -0.660 ----- 1.117 RESID 433 (K): -1.533 0.454 ----- -0.031 ----- 0.956 RESID 434 (C): 2.954 -0.789 ----- 3.207 ----- -0.706 RESID 435 (T): -3.583 -0.631 ----- 2.011 ----- 0.044 RESID 436 (T): 15.465 -0.159 ----- 2.019 ----- 1.145 RESID 437 (P): ----- 0.066 ----- ----- ----- ----- RESID 438 (G): 9.577 ----- ----- 1.219 ----- 0.617 RESID 439 (C): 4.382 -0.148 ----- 2.076 ----- 0.057 RESID 440 (G): 1.262 ----- ----- 0.135 ----- 0.942 RESID 441 (V): 0.090 -0.338 ----- 5.109 ----- -0.581 RESID 442 (R): 4.356 0.346 ----- -0.612 ----- -0.111 RESID 443 (K): 1.336 -0.138 ----- -1.037 ----- 0.409 RESID 444 (H): 0.762 0.969 ----- -3.638 ----- 0.521 RESID 445 (V): -6.280 -0.115 ----- 0.521 ----- 0.469 RESID 446 (E): -1.218 0.280 ----- 0.596 ----- 0.062 RESID 447 (R): 0.826 0.325 ----- 0.418 ----- 0.071 RESID 448 (A): 2.134 -0.244 ----- 1.635 ----- 0.185 RESID 449 (A): -3.935 0.292 ----- 0.350 ----- -0.029 RESID 450 (T): -3.584 0.082 ----- -0.615 ----- 0.071 RESID 451 (D): -3.975 -0.070 ----- 0.641 ----- -0.729 RESID 452 (P): ----- 0.237 ----- 0.160 ----- ----- RESID 453 (K): 0.839 -0.139 ----- 0.834 ----- 0.055 RESID 454 (A): 2.004 0.430 ----- -2.774 ----- 0.764 RESID 455 (V): 3.456 0.508 ----- -1.112 ----- 0.212 RESID 456 (V): 6.916 -0.290 ----- 1.215 ----- 0.280 RESID 457 (T): 3.723 -0.135 ----- 0.348 ----- 0.344 RESID 458 (T): -2.068 -0.132 ----- -0.837 ----- 0.015 RESID 459 (Y): -4.066 0.143 ----- -0.357 ----- -0.088 RESID 460 (E): -2.683 -0.120 ----- -0.226 ----- 0.508 RESID 461 (G): 0.515 ----- ----- -0.584 ----- -0.039 RESID 462 (K): -4.142 0.063 ----- -1.526 ----- -0.249 RESID 463 (H): 5.402 -0.007 ----- 1.736 ----- 0.055 RESID 464 (N): 3.227 0.167 ----- -1.142 ----- -0.347 RESID 465 (H): -2.838 0.153 ----- -0.806 ----- -0.570 RESID 466 (D): -0.875 0.323 ----- -1.845 ----- 0.428 RESID 467 (L): 1.755 -0.832 ----- 1.366 ----- 0.257 RESID 468 (P): ----- -0.336 ----- 0.864 ----- ----- DATA CS_STAT_INFO N RMS: 4.179 ppm Count: 55 Average Difference: -0.784 +/- 4.142 ppm DATA CS_STAT_INFO HA RMS: 0.376 ppm Count: 65 Average Difference: -0.046 +/- 0.376 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.502 ppm Count: 60 Average Difference: -0.265 +/- 1.491 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.635 ppm Count: 56 Average Difference: -0.226 +/- 0.599 ppm