For BMRB entry 18091: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 520 (P): HA 4.230 4.230 4.476 -0.246 RESID 520 (P): CA 63.250 63.250 64.496 -1.246 RESID 520 (P): CB 31.960 31.960 32.460 -0.500 RESID 521 (G): N 109.400 109.400 108.443 0.957 RESID 521 (G): C 174.300 174.300 175.197 -0.897 RESID 521 (G): CA 45.180 45.180 46.955 -1.775 RESID 521 (G): H 8.490 8.490 9.449 -0.959 RESID 522 (T): N 112.480 112.480 113.138 -0.658 RESID 522 (T): HA 4.300 4.300 4.450 -0.150 RESID 522 (T): C 174.690 174.690 174.844 -0.154 RESID 522 (T): CA 61.240 61.240 60.417 0.823 RESID 522 (T): CB 69.960 69.960 68.650 1.310 RESID 522 (T): H 7.860 7.860 7.738 0.122 RESID 523 (S): N 117.450 117.450 117.638 -0.188 RESID 523 (S): HA 3.890 3.890 4.229 -0.339 RESID 523 (S): C 173.320 173.320 174.451 -1.131 RESID 523 (S): CA 58.460 58.460 59.946 -1.486 RESID 523 (S): CB 63.690 63.690 63.793 -0.103 RESID 523 (S): H 8.300 8.300 7.552 0.748 RESID 524 (N): HA 4.350 4.350 4.653 -0.303 RESID 524 (N): C 174.670 174.670 174.778 -0.108 RESID 524 (N): CA 53.060 53.060 53.996 -0.936 RESID 524 (N): CB 38.710 38.710 38.676 0.034 RESID 525 (E): N 120.970 120.970 119.270 1.700 RESID 525 (E): HA 4.340 4.340 4.531 -0.191 RESID 525 (E): C 176.900 176.900 176.268 0.632 RESID 525 (E): CA 56.040 56.040 56.595 -0.555 RESID 525 (E): CB 31.070 31.070 29.573 1.497 RESID 525 (E): H 7.970 7.970 8.625 -0.655 RESID 526 (T): N 116.960 116.960 112.082 4.878 RESID 526 (T): HA 4.540 4.540 4.707 -0.167 RESID 526 (T): C 173.410 173.410 173.877 -0.467 RESID 526 (T): CA 60.080 60.080 58.779 1.302 RESID 526 (T): CB 68.500 68.500 68.913 -0.413 RESID 526 (T): H 8.630 8.630 7.606 1.024 RESID 527 (P): HA 4.190 4.190 3.930 0.260 RESID 527 (P): CA 65.110 65.110 64.409 0.701 RESID 527 (P): CB 31.580 31.580 31.588 -0.008 RESID 528 (E): N 118.610 118.610 117.671 0.939 RESID 528 (E): HA 3.980 3.980 3.995 -0.015 RESID 528 (E): C 178.550 178.550 178.056 0.494 RESID 528 (E): CA 59.580 59.580 59.389 0.191 RESID 528 (E): CB 28.990 28.990 29.248 -0.259 RESID 528 (E): H 8.550 8.550 8.473 0.077 RESID 529 (E): N 121.090 121.090 119.008 2.082 RESID 529 (E): HA 3.930 3.930 4.034 -0.104 RESID 529 (E): C 179.470 179.470 178.725 0.745 RESID 529 (E): CA 58.950 58.950 59.310 -0.360 RESID 529 (E): CB 29.480 29.480 29.570 -0.090 RESID 529 (E): H 7.870 7.870 7.956 -0.086 RESID 530 (T): N 118.050 118.050 116.843 1.207 RESID 530 (T): HA 3.750 3.750 3.915 -0.165 RESID 530 (T): C 175.770 175.770 176.577 -0.807 RESID 530 (T): CA 66.320 66.320 67.048 -0.728 RESID 530 (T): CB 68.430 68.430 68.648 -0.218 RESID 530 (T): H 8.390 8.390 7.182 1.208 RESID 531 (Y): N 122.280 122.280 120.163 2.117 RESID 531 (Y): HA 3.820 3.820 4.114 -0.294 RESID 531 (Y): C 176.420 176.420 178.349 -1.929 RESID 531 (Y): CA 61.440 61.440 59.697 1.743 RESID 531 (Y): CB 38.110 38.110 36.746 1.364 RESID 531 (Y): H 8.050 8.050 7.472 0.578 RESID 532 (Q): N 116.250 116.250 118.153 -1.903 RESID 532 (Q): HA 3.690 3.690 3.926 -0.236 RESID 532 (Q): C 178.800 178.800 178.399 0.401 RESID 532 (Q): CA 58.620 58.620 58.922 -0.302 RESID 532 (Q): CB 28.060 28.060 28.426 -0.366 RESID 532 (Q): H 8.010 8.010 7.810 0.200 RESID 533 (R): N 118.730 118.730 119.743 -1.013 RESID 533 (R): HA 3.920 3.920 4.023 -0.103 RESID 533 (R): C 179.030 179.030 178.992 0.038 RESID 533 (R): CA 59.140 59.140 59.098 0.042 RESID 533 (R): CB 29.800 29.800 30.213 -0.413 RESID 533 (R): H 7.800 7.800 7.746 0.054 RESID 534 (A): N 123.500 123.500 121.864 1.636 RESID 534 (A): HA 3.960 3.960 4.047 -0.087 RESID 534 (A): C 178.860 178.860 179.760 -0.900 RESID 534 (A): CA 54.670 54.670 54.897 -0.227 RESID 534 (A): CB 18.730 18.730 18.518 0.212 RESID 534 (A): H 8.210 8.210 8.088 0.122 RESID 535 (M): N 111.910 111.910 115.061 -3.151 RESID 535 (M): HA 4.020 4.020 4.239 -0.219 RESID 535 (M): C 176.890 176.890 177.485 -0.595 RESID 535 (M): CA 55.200 55.200 57.342 -2.142 RESID 535 (M): CB 31.110 31.110 31.809 -0.699 RESID 535 (M): H 7.480 7.480 8.031 -0.551 RESID 536 (K): N 116.840 116.840 116.540 0.300 RESID 536 (K): HA 3.990 3.990 4.219 -0.229 RESID 536 (K): C 176.690 176.690 176.650 0.040 RESID 536 (K): CA 56.590 56.590 56.905 -0.315 RESID 536 (K): CB 32.340 32.340 32.613 -0.273 RESID 536 (K): H 7.180 7.180 7.353 -0.173 RESID 537 (D): N 122.680 122.680 121.151 1.529 RESID 537 (D): HA 4.800 4.800 4.888 -0.088 RESID 537 (D): C 174.720 174.720 175.353 -0.633 RESID 537 (D): CA 51.090 51.090 51.132 -0.042 RESID 537 (D): CB 41.970 41.970 41.475 0.495 RESID 537 (D): H 7.530 7.530 7.603 -0.073 RESID 538 (P): HA 4.140 4.140 4.243 -0.103 RESID 538 (P): CA 64.750 64.750 64.855 -0.105 RESID 538 (P): CB 32.120 32.120 32.163 -0.043 RESID 539 (E): N 118.590 118.590 117.966 0.624 RESID 539 (E): HA 4.010 4.010 4.083 -0.073 RESID 539 (E): C 179.010 179.010 179.088 -0.078 RESID 539 (E): CA 58.850 58.850 59.199 -0.349 RESID 539 (E): CB 29.340 29.340 29.326 0.014 RESID 539 (E): H 8.200 8.200 8.490 -0.290 RESID 540 (V): N 120.690 120.690 120.690 0.000 RESID 540 (V): HA 3.230 3.230 3.568 -0.338 RESID 540 (V): C 177.740 177.740 177.651 0.089 RESID 540 (V): CA 66.090 66.090 66.326 -0.236 RESID 540 (V): CB 31.350 31.350 31.591 -0.241 RESID 540 (V): H 7.350 7.350 7.387 -0.037 RESID 541 (A): N 121.460 121.460 122.081 -0.621 RESID 541 (A): HA 3.770 3.770 3.908 -0.138 RESID 541 (A): C 179.660 179.660 179.093 0.567 RESID 541 (A): CA 55.390 55.390 55.246 0.144 RESID 541 (A): CB 17.710 17.710 18.023 -0.313 RESID 541 (A): H 8.430 8.430 7.678 0.752 RESID 542 (A): N 117.000 117.000 120.970 -3.970 RESID 542 (A): HA 3.940 3.940 4.020 -0.080 RESID 542 (A): C 180.880 180.880 179.506 1.374 RESID 542 (A): CA 54.700 54.700 54.659 0.041 RESID 542 (A): CB 17.950 17.950 18.563 -0.613 RESID 542 (A): H 7.380 7.380 7.648 -0.268 RESID 543 (I): N 119.750 119.750 117.909 1.841 RESID 543 (I): HA 3.690 3.690 3.716 -0.026 RESID 543 (I): C 177.450 177.450 178.614 -1.164 RESID 543 (I): CA 64.960 64.960 64.818 0.142 RESID 543 (I): CB 38.280 38.280 38.181 0.099 RESID 543 (I): H 7.380 7.380 7.618 -0.238 RESID 544 (M): N 113.830 113.830 117.485 -3.655 RESID 544 (M): HA 4.140 4.140 4.065 0.075 RESID 544 (M): C 177.680 177.680 177.740 -0.060 RESID 544 (M): CA 55.660 55.660 58.662 -3.002 RESID 544 (M): CB 30.690 30.690 32.431 -1.741 RESID 544 (M): H 7.870 7.870 8.142 -0.272 RESID 545 (Q): N 115.210 115.210 115.458 -0.248 RESID 545 (Q): HA 4.080 4.080 4.249 -0.169 RESID 545 (Q): C 175.170 175.170 175.809 -0.639 RESID 545 (Q): CA 55.440 55.440 55.999 -0.559 RESID 545 (Q): CB 28.990 28.990 29.103 -0.113 RESID 545 (Q): H 7.340 7.340 7.432 -0.092 RESID 546 (D): N 123.270 123.270 120.447 2.823 RESID 546 (D): HA 4.720 4.720 4.930 -0.210 RESID 546 (D): C 175.220 175.220 175.586 -0.366 RESID 546 (D): CA 51.340 51.340 50.595 0.745 RESID 546 (D): CB 42.380 42.380 42.019 0.361 RESID 546 (D): H 7.320 7.320 7.849 -0.529 RESID 547 (P): HA 4.120 4.120 4.330 -0.210 RESID 547 (P): CA 64.920 64.920 64.098 0.822 RESID 547 (P): CB 32.260 32.260 32.099 0.161 RESID 548 (V): N 119.870 119.870 119.205 0.665 RESID 548 (V): HA 3.580 3.580 3.658 -0.078 RESID 548 (V): C 179.010 179.010 177.711 1.299 RESID 548 (V): CA 66.000 66.000 66.622 -0.622 RESID 548 (V): CB 31.110 31.110 31.144 -0.034 RESID 548 (V): H 8.000 8.000 8.426 -0.426 RESID 549 (M): N 118.270 118.270 117.156 1.114 RESID 549 (M): HA 4.340 4.340 3.958 0.382 RESID 549 (M): C 178.830 178.830 178.075 0.755 RESID 549 (M): CA 55.140 55.140 59.462 -4.322 RESID 549 (M): CB 28.840 28.840 32.134 -3.294 RESID 549 (M): H 7.250 7.250 7.409 -0.159 RESID 550 (Q): N 118.190 118.190 119.764 -1.574 RESID 550 (Q): HA 3.740 3.740 3.942 -0.202 RESID 550 (Q): C 178.840 178.840 178.414 0.426 RESID 550 (Q): CA 59.420 59.420 59.255 0.165 RESID 550 (Q): CB 27.660 27.660 28.367 -0.707 RESID 550 (Q): H 8.310 8.310 7.924 0.386 RESID 551 (S): N 114.010 114.010 115.214 -1.204 RESID 551 (S): HA 4.140 4.140 4.203 -0.063 RESID 551 (S): C 176.840 176.840 176.867 -0.027 RESID 551 (S): CA 61.330 61.330 62.157 -0.827 RESID 551 (S): CB 62.450 62.450 62.904 -0.454 RESID 551 (S): H 7.570 7.570 7.641 -0.071 RESID 552 (I): N 123.490 123.490 122.331 1.159 RESID 552 (I): HA 3.280 3.280 3.452 -0.172 RESID 552 (I): C 177.630 177.630 177.658 -0.028 RESID 552 (I): CA 65.680 65.680 65.315 0.365 RESID 552 (I): CB 37.720 37.720 37.239 0.481 RESID 552 (I): H 7.600 7.600 7.384 0.216 RESID 553 (L): N 119.520 119.520 119.153 0.367 RESID 553 (L): HA 3.750 3.750 3.777 -0.027 RESID 553 (L): C 179.440 179.440 179.190 0.250 RESID 553 (L): CA 57.950 57.950 58.184 -0.234 RESID 553 (L): CB 40.700 40.700 41.028 -0.327 RESID 553 (L): H 8.330 8.330 7.756 0.574 RESID 554 (Q): N 118.590 118.590 117.640 0.950 RESID 554 (Q): HA 3.920 3.920 3.912 0.008 RESID 554 (Q): C 178.560 178.560 179.015 -0.455 RESID 554 (Q): CA 58.660 58.660 59.016 -0.356 RESID 554 (Q): CB 28.060 28.060 28.531 -0.471 RESID 554 (Q): H 7.800 7.800 7.812 -0.012 RESID 555 (Q): N 119.520 119.520 118.960 0.560 RESID 555 (Q): HA 3.930 3.930 4.062 -0.132 RESID 555 (Q): C 178.400 178.400 178.561 -0.161 RESID 555 (Q): CA 58.530 58.530 58.699 -0.169 RESID 555 (Q): CB 28.790 28.790 28.733 0.057 RESID 555 (Q): H 7.990 7.990 8.096 -0.106 RESID 556 (A): N 120.730 120.730 121.270 -0.540 RESID 556 (A): HA 4.110 4.110 4.362 -0.252 RESID 556 (A): C 178.310 178.310 179.280 -0.970 RESID 556 (A): CA 53.500 53.500 54.766 -1.266 RESID 556 (A): CB 18.370 18.370 18.391 -0.021 RESID 556 (A): H 8.310 8.310 8.109 0.201 RESID 557 (Q): N 115.600 115.600 117.151 -1.551 RESID 557 (Q): HA 3.960 3.960 4.015 -0.055 RESID 557 (Q): C 177.260 177.260 178.725 -1.465 RESID 557 (Q): CA 57.920 57.920 58.248 -0.328 RESID 557 (Q): CB 28.480 28.480 28.671 -0.191 RESID 557 (Q): H 7.530 7.530 7.697 -0.167 RESID 558 (Q): N 115.310 115.310 116.984 -1.674 RESID 558 (Q): HA 4.180 4.180 4.134 0.046 RESID 558 (Q): C 176.030 176.030 176.408 -0.378 RESID 558 (Q): CA 56.550 56.550 57.677 -1.127 RESID 558 (Q): CB 29.320 29.320 29.802 -0.482 RESID 558 (Q): H 7.350 7.350 7.541 -0.191 RESID 559 (N): N 114.850 114.850 114.613 0.237 RESID 559 (N): HA 4.950 4.950 5.046 -0.096 RESID 559 (N): C 172.420 172.420 173.092 -0.672 RESID 559 (N): CA 50.430 50.430 51.366 -0.936 RESID 559 (N): CB 38.880 38.880 41.213 -2.333 RESID 559 (N): H 7.900 7.900 8.051 -0.151 RESID 560 (P): HA 4.330 4.330 4.410 -0.080 RESID 560 (P): CA 65.000 65.000 65.206 -0.206 RESID 560 (P): CB 31.680 31.680 32.258 -0.578 RESID 561 (A): N 119.920 119.920 119.452 0.468 RESID 561 (A): HA 4.130 4.130 4.372 -0.242 RESID 561 (A): C 179.510 179.510 179.057 0.453 RESID 561 (A): CA 54.050 54.050 54.230 -0.180 RESID 561 (A): CB 18.050 18.050 18.079 -0.029 RESID 561 (A): H 7.850 7.850 7.750 0.100 RESID 562 (A): N 120.790 120.790 121.887 -1.097 RESID 562 (A): HA 4.020 4.020 4.093 -0.073 RESID 562 (A): C 179.570 179.570 179.203 0.367 RESID 562 (A): CA 54.120 54.120 54.874 -0.754 RESID 562 (A): CB 18.200 18.200 18.521 -0.321 RESID 562 (A): H 7.980 7.980 7.541 0.439 RESID 563 (L): N 116.420 116.420 115.654 0.766 RESID 563 (L): HA 3.980 3.980 4.542 -0.562 RESID 563 (L): C 178.220 178.220 178.908 -0.688 RESID 563 (L): CA 57.640 57.640 56.592 1.048 RESID 563 (L): CB 41.690 41.690 40.696 0.994 RESID 563 (L): H 7.510 7.510 7.667 -0.157 RESID 564 (Q): N 115.510 115.510 119.889 -4.379 RESID 564 (Q): HA 3.860 3.860 3.927 -0.067 RESID 564 (Q): C 178.300 178.300 178.503 -0.203 RESID 564 (Q): CA 58.720 58.720 59.441 -0.721 RESID 564 (Q): CB 28.020 28.020 28.455 -0.435 RESID 564 (Q): H 7.510 7.510 7.662 -0.152 RESID 565 (E): N 117.680 117.680 118.241 -0.561 RESID 565 (E): HA 3.900 3.900 3.949 -0.049 RESID 565 (E): C 179.070 179.070 179.035 0.035 RESID 565 (E): CA 58.380 58.380 58.920 -0.540 RESID 565 (E): CB 28.990 28.990 29.017 -0.027 RESID 565 (E): H 7.440 7.440 7.922 -0.482 RESID 566 (H): N 118.220 118.220 119.385 -1.165 RESID 566 (H): HA 4.380 4.380 4.323 0.057 RESID 566 (H): C 177.280 177.280 176.749 0.531 RESID 566 (H): CA 58.860 58.860 58.779 0.081 RESID 566 (H): CB 31.440 31.440 29.833 1.607 RESID 566 (H): H 7.420 7.420 7.278 0.142 RESID 567 (M): N 115.200 115.200 117.026 -1.826 RESID 567 (M): HA 3.840 3.840 4.311 -0.471 RESID 567 (M): C 175.260 175.260 177.893 -2.633 RESID 567 (M): CA 57.840 57.840 58.577 -0.737 RESID 567 (M): CB 33.080 33.080 33.012 0.068 RESID 567 (M): H 7.710 7.710 7.890 -0.180 RESID 568 (K): N 116.040 116.040 116.328 -0.288 RESID 568 (K): HA 3.960 3.960 4.026 -0.066 RESID 568 (K): C 176.220 176.220 177.361 -1.141 RESID 568 (K): CA 57.390 57.390 57.661 -0.271 RESID 568 (K): CB 32.220 32.220 32.452 -0.231 RESID 568 (K): H 7.140 7.140 7.514 -0.374 RESID 569 (N): N 119.600 119.600 119.069 0.531 RESID 569 (N): HA 5.020 5.020 4.748 0.272 RESID 569 (N): C 173.920 173.920 175.336 -1.416 RESID 569 (N): CA 49.950 49.950 52.500 -2.550 RESID 569 (N): CB 39.000 39.000 39.993 -0.993 RESID 569 (N): H 7.480 7.480 7.526 -0.046 RESID 570 (P): HA 4.260 4.260 4.270 -0.010 RESID 570 (P): CA 65.110 65.110 65.802 -0.692 RESID 570 (P): CB 32.270 32.270 32.083 0.187 RESID 571 (E): N 116.870 116.870 118.196 -1.326 RESID 571 (E): HA 4.070 4.070 4.173 -0.103 RESID 571 (E): C 178.830 178.830 179.023 -0.193 RESID 571 (E): CA 58.880 58.880 59.346 -0.466 RESID 571 (E): CB 29.430 29.430 29.751 -0.321 RESID 571 (E): H 7.960 7.960 7.976 -0.016 RESID 572 (V): N 118.290 118.290 119.201 -0.911 RESID 572 (V): HA 3.660 3.660 3.819 -0.159 RESID 572 (V): C 177.620 177.620 177.717 -0.097 RESID 572 (V): CA 65.100 65.100 65.893 -0.793 RESID 572 (V): CB 32.210 32.210 31.555 0.655 RESID 572 (V): H 7.330 7.330 7.568 -0.238 RESID 573 (F): N 121.090 121.090 122.295 -1.205 RESID 573 (F): HA 3.890 3.890 4.120 -0.230 RESID 573 (F): C 176.760 176.760 176.970 -0.210 RESID 573 (F): CA 62.230 62.230 62.311 -0.081 RESID 573 (F): CB 38.620 38.620 38.821 -0.201 RESID 573 (F): H 8.700 8.700 9.011 -0.311 RESID 574 (K): N 116.910 116.910 118.132 -1.222 RESID 574 (K): HA 3.790 3.790 3.756 0.034 RESID 574 (K): C 178.980 178.980 179.047 -0.067 RESID 574 (K): CA 59.480 59.480 59.465 0.015 RESID 574 (K): CB 32.200 32.200 32.269 -0.069 RESID 574 (K): H 7.800 7.800 7.715 0.085 RESID 575 (K): N 119.120 119.120 119.756 -0.636 RESID 575 (K): HA 3.910 3.910 4.000 -0.090 RESID 575 (K): C 178.520 178.520 179.036 -0.516 RESID 575 (K): CA 59.950 59.950 59.555 0.395 RESID 575 (K): CB 33.060 33.060 32.370 0.690 RESID 575 (K): H 7.170 7.170 7.264 -0.094 RESID 576 (I): N 119.180 119.180 119.450 -0.270 RESID 576 (I): HA 3.320 3.320 3.722 -0.402 RESID 576 (I): C 177.820 177.820 178.275 -0.455 RESID 576 (I): CA 64.530 64.530 64.321 0.209 RESID 576 (I): CB 36.250 36.250 37.027 -0.777 RESID 576 (I): H 8.300 8.300 8.430 -0.130 RESID 577 (Q): N 118.000 118.000 118.305 -0.305 RESID 577 (Q): HA 3.670 3.670 3.843 -0.173 RESID 577 (Q): C 179.250 179.250 178.539 0.711 RESID 577 (Q): CA 59.120 59.120 59.005 0.114 RESID 577 (Q): CB 27.840 27.840 28.236 -0.396 RESID 577 (Q): H 8.180 8.180 7.922 0.258 RESID 578 (T): N 118.670 118.670 117.135 1.535 RESID 578 (T): HA 3.760 3.760 3.970 -0.210 RESID 578 (T): C 176.060 176.060 176.507 -0.447 RESID 578 (T): CA 66.890 66.890 66.678 0.212 RESID 578 (T): CB 68.030 68.030 68.260 -0.230 RESID 578 (T): H 7.780 7.780 7.660 0.120 RESID 579 (L): N 120.680 120.680 120.648 0.032 RESID 579 (L): HA 3.850 3.850 4.029 -0.179 RESID 579 (L): C 179.590 179.590 178.619 0.971 RESID 579 (L): CA 57.650 57.650 57.678 -0.028 RESID 579 (L): CB 40.980 40.980 41.364 -0.384 RESID 579 (L): H 7.620 7.620 7.370 0.250 RESID 580 (I): N 122.880 122.880 120.838 2.042 RESID 580 (I): HA 4.030 4.030 3.882 0.148 RESID 580 (I): C 180.260 180.260 179.144 1.116 RESID 580 (I): CA 64.730 64.730 65.055 -0.325 RESID 580 (I): CB 38.310 38.310 37.713 0.597 RESID 580 (I): H 8.540 8.540 7.584 0.956 RESID 581 (A): N 124.510 124.510 122.978 1.532 RESID 581 (A): HA 3.970 3.970 4.043 -0.073 RESID 581 (A): C 179.000 179.000 178.490 0.510 RESID 581 (A): CA 54.840 54.840 54.709 0.131 RESID 581 (A): CB 17.500 17.500 18.236 -0.737 RESID 581 (A): H 8.120 8.120 8.055 0.065 RESID 582 (A): N 116.250 116.250 118.392 -2.142 RESID 582 (A): HA 4.140 4.140 4.267 -0.127 RESID 582 (A): C 177.040 177.040 178.081 -1.041 RESID 582 (A): CA 52.180 52.180 52.159 0.021 RESID 582 (A): CB 19.860 19.860 19.270 0.590 RESID 582 (A): H 7.470 7.470 7.436 0.034 RESID 583 (G): N 104.540 104.540 107.112 -2.572 RESID 583 (G): C 174.180 174.180 175.335 -1.155 RESID 583 (G): CA 44.790 44.790 46.127 -1.337 RESID 583 (G): H 7.600 7.600 7.742 -0.142 RESID 584 (I): N 118.630 118.630 117.668 0.962 RESID 584 (I): HA 3.760 3.760 4.222 -0.462 RESID 584 (I): C 175.660 175.660 175.076 0.584 RESID 584 (I): CA 61.550 61.550 62.656 -1.106 RESID 584 (I): CB 37.610 37.610 38.829 -1.219 RESID 584 (I): H 7.590 7.590 7.902 -0.312 RESID 585 (I): N 116.360 116.360 117.624 -1.264 RESID 585 (I): HA 4.170 4.170 4.409 -0.239 RESID 585 (I): C 174.370 174.370 174.593 -0.223 RESID 585 (I): CA 59.480 59.480 60.044 -0.564 RESID 585 (I): CB 39.630 39.630 41.039 -1.409 RESID 585 (I): H 6.490 6.490 7.284 -0.794 RESID 586 (R): N 125.450 125.450 126.199 -0.749 RESID 586 (R): HA 4.380 4.380 4.611 -0.231 RESID 586 (R): C 175.720 175.720 176.116 -0.396 RESID 586 (R): CA 54.920 54.920 56.253 -1.333 RESID 586 (R): CB 31.320 31.320 30.892 0.428 RESID 586 (R): H 8.500 8.500 8.664 -0.164 RESID 587 (T): N 113.710 113.710 117.084 -3.374 RESID 587 (T): HA 4.300 4.300 4.470 -0.170 RESID 587 (T): C 174.760 174.760 175.213 -0.453 RESID 587 (T): CA 61.300 61.300 61.370 -0.070 RESID 587 (T): CB 69.720 69.720 69.362 0.357 RESID 587 (T): H 8.250 8.250 8.750 -0.500 RESID 588 (G): N 110.720 110.720 109.434 1.286 RESID 588 (G): C 172.820 172.820 173.574 -0.754 RESID 588 (G): CA 45.160 45.160 44.474 0.686 RESID 588 (G): H 8.230 8.230 7.862 0.368 N HA C CA CB H RESID 521 (G): 0.957 ----- -0.897 -1.775 ----- -0.959 RESID 522 (T): -0.658 -0.150 -0.154 0.823 1.310 0.122 RESID 523 (S): -0.188 -0.339 -1.131 -1.486 -0.103 0.748 RESID 524 (N): ----- -0.303 -0.108 -0.936 0.034 ----- RESID 525 (E): 1.700 -0.191 0.632 -0.555 1.497 -0.655 RESID 526 (T): 4.878 -0.167 -0.467 1.302 -0.413 1.024 RESID 527 (P): ----- 0.260 ----- 0.701 -0.008 ----- RESID 528 (E): 0.939 -0.015 0.494 0.191 -0.259 0.077 RESID 529 (E): 2.082 -0.104 0.745 -0.360 -0.090 -0.086 RESID 530 (T): 1.207 -0.165 -0.807 -0.728 -0.218 1.208 RESID 531 (Y): 2.117 -0.294 -1.929 1.743 1.364 0.578 RESID 532 (Q): -1.903 -0.236 0.401 -0.302 -0.366 0.200 RESID 533 (R): -1.013 -0.103 0.038 0.042 -0.413 0.054 RESID 534 (A): 1.636 -0.087 -0.900 -0.227 0.212 0.122 RESID 535 (M): -3.151 -0.219 -0.595 -2.142 -0.699 -0.551 RESID 536 (K): 0.300 -0.229 0.040 -0.315 -0.273 -0.173 RESID 537 (D): 1.529 -0.088 -0.633 -0.042 0.495 -0.073 RESID 538 (P): ----- -0.103 ----- -0.105 -0.043 ----- RESID 539 (E): 0.624 -0.073 -0.078 -0.349 0.014 -0.290 RESID 540 (V): 0.000 -0.338 0.089 -0.236 -0.241 -0.037 RESID 541 (A): -0.621 -0.138 0.567 0.144 -0.313 0.752 RESID 542 (A): -3.970 -0.080 1.374 0.041 -0.613 -0.268 RESID 543 (I): 1.841 -0.026 -1.164 0.142 0.099 -0.238 RESID 544 (M): -3.655 0.075 -0.060 -3.002 -1.741 -0.272 RESID 545 (Q): -0.248 -0.169 -0.639 -0.559 -0.113 -0.092 RESID 546 (D): 2.823 -0.210 -0.366 0.745 0.361 -0.529 RESID 547 (P): ----- -0.210 ----- 0.822 0.161 ----- RESID 548 (V): 0.665 -0.078 1.299 -0.622 -0.034 -0.426 RESID 549 (M): 1.114 0.382 0.755 -4.322 -3.294 -0.159 RESID 550 (Q): -1.574 -0.202 0.426 0.165 -0.707 0.386 RESID 551 (S): -1.204 -0.063 -0.027 -0.827 -0.454 -0.071 RESID 552 (I): 1.159 -0.172 -0.028 0.365 0.481 0.216 RESID 553 (L): 0.367 -0.027 0.250 -0.234 -0.327 0.574 RESID 554 (Q): 0.950 0.008 -0.455 -0.356 -0.471 -0.012 RESID 555 (Q): 0.560 -0.132 -0.161 -0.169 0.057 -0.106 RESID 556 (A): -0.540 -0.252 -0.970 -1.266 -0.021 0.201 RESID 557 (Q): -1.551 -0.055 -1.465 -0.328 -0.191 -0.167 RESID 558 (Q): -1.674 0.046 -0.378 -1.127 -0.482 -0.191 RESID 559 (N): 0.237 -0.096 -0.672 -0.936 -2.333 -0.151 RESID 560 (P): ----- -0.080 ----- -0.206 -0.578 ----- RESID 561 (A): 0.468 -0.242 0.453 -0.180 -0.029 0.100 RESID 562 (A): -1.097 -0.073 0.367 -0.754 -0.321 0.439 RESID 563 (L): 0.766 -0.562 -0.688 1.048 0.994 -0.157 RESID 564 (Q): -4.379 -0.067 -0.203 -0.721 -0.435 -0.152 RESID 565 (E): -0.561 -0.049 0.035 -0.540 -0.027 -0.482 RESID 566 (H): -1.165 0.057 0.531 0.081 1.607 0.142 RESID 567 (M): -1.826 -0.471 -2.633 -0.737 0.068 -0.180 RESID 568 (K): -0.288 -0.066 -1.141 -0.271 -0.231 -0.374 RESID 569 (N): 0.531 0.272 -1.416 -2.550 -0.993 -0.046 RESID 570 (P): ----- -0.010 ----- -0.692 0.187 ----- RESID 571 (E): -1.326 -0.103 -0.193 -0.466 -0.321 -0.016 RESID 572 (V): -0.911 -0.159 -0.097 -0.793 0.655 -0.238 RESID 573 (F): -1.205 -0.230 -0.210 -0.081 -0.201 -0.311 RESID 574 (K): -1.222 0.034 -0.067 0.015 -0.069 0.085 RESID 575 (K): -0.636 -0.090 -0.516 0.395 0.690 -0.094 RESID 576 (I): -0.270 -0.402 -0.455 0.209 -0.777 -0.130 RESID 577 (Q): -0.305 -0.173 0.711 0.114 -0.396 0.258 RESID 578 (T): 1.535 -0.210 -0.447 0.212 -0.230 0.120 RESID 579 (L): 0.032 -0.179 0.971 -0.028 -0.384 0.250 RESID 580 (I): 2.042 0.148 1.116 -0.325 0.597 0.956 RESID 581 (A): 1.532 -0.073 0.510 0.131 -0.737 0.065 RESID 582 (A): -2.142 -0.127 -1.041 0.021 0.590 0.034 RESID 583 (G): -2.572 ----- -1.155 -1.337 ----- -0.142 RESID 584 (I): 0.962 -0.462 0.584 -1.106 -1.219 -0.312 RESID 585 (I): -1.264 -0.239 -0.223 -0.564 -1.409 -0.794 RESID 586 (R): -0.749 -0.231 -0.396 -1.333 0.428 -0.164 RESID 587 (T): -3.374 -0.170 -0.453 -0.070 0.357 -0.500 RESID 588 (G): 1.286 ----- -0.754 0.686 ----- 0.368 DATA CS_STAT_INFO N RMS: 1.718 ppm Count: 62 Average Difference: 0.168 +/- 1.723 ppm DATA CS_STAT_INFO HA RMS: 0.207 ppm Count: 72 Average Difference: 0.119 +/- 0.170 ppm DATA CS_STAT_INFO C RMS: 0.787 ppm Count: 63 Average Difference: 0.219 +/- 0.762 ppm DATA CS_STAT_INFO CA RMS: 1.016 ppm Count: 69 Average Difference: 0.394 +/- 0.944 ppm DATA CS_STAT_INFO CB RMS: 0.792 ppm Count: 66 Average Difference: 0.164 +/- 0.781 ppm DATA CS_STAT_INFO HN RMS: 0.407 ppm Count: 62 Average Difference: 0.008 +/- 0.410 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 520 (P): HA 4.230 4.230 4.545 -0.315 RESID 520 (P): CA 63.250 63.250 62.902 0.348 RESID 520 (P): CB 31.960 31.960 32.626 -0.666 RESID 521 (G): N 109.400 109.400 109.366 0.034 RESID 521 (G): C 174.300 174.300 174.887 -0.587 RESID 521 (G): CA 45.180 45.180 44.930 0.250 RESID 521 (G): H 8.490 8.490 8.320 0.170 RESID 522 (T): N 112.480 112.480 111.240 1.240 RESID 522 (T): HA 4.300 4.300 4.335 -0.035 RESID 522 (T): C 174.690 174.690 176.261 -1.571 RESID 522 (T): CA 61.240 61.240 63.500 -2.260 RESID 522 (T): CB 69.960 69.960 69.237 0.723 RESID 522 (T): H 7.860 7.860 8.212 -0.352 RESID 523 (S): N 117.450 117.450 117.021 0.429 RESID 523 (S): HA 3.890 3.890 4.247 -0.357 RESID 523 (S): C 173.320 173.320 176.038 -2.718 RESID 523 (S): CA 58.460 58.460 60.353 -1.893 RESID 523 (S): CB 63.690 63.690 63.190 0.500 RESID 523 (S): H 8.300 8.300 7.948 0.352 RESID 524 (N): HA 4.350 4.350 4.592 -0.242 RESID 524 (N): C 174.670 174.670 174.677 -0.007 RESID 524 (N): CA 53.060 53.060 53.764 -0.704 RESID 524 (N): CB 38.710 38.710 38.834 -0.124 RESID 525 (E): N 120.970 120.970 115.297 5.673 RESID 525 (E): HA 4.340 4.340 4.047 0.293 RESID 525 (E): C 176.900 176.900 174.953 1.947 RESID 525 (E): CA 56.040 56.040 57.485 -1.445 RESID 525 (E): CB 31.070 31.070 29.577 1.493 RESID 525 (E): H 7.970 7.970 7.604 0.366 RESID 526 (T): N 116.960 116.960 111.504 5.456 RESID 526 (T): HA 4.540 4.540 4.789 -0.249 RESID 526 (T): C 173.410 173.410 173.286 0.124 RESID 526 (T): CA 60.080 60.080 59.902 0.178 RESID 526 (T): CB 68.500 68.500 69.420 -0.920 RESID 526 (T): H 8.630 8.630 8.382 0.248 RESID 527 (P): HA 4.190 4.190 4.332 -0.142 RESID 527 (P): CA 65.110 65.110 64.402 0.708 RESID 527 (P): CB 31.580 31.580 32.143 -0.563 RESID 528 (E): N 118.610 118.610 117.390 1.220 RESID 528 (E): HA 3.980 3.980 3.898 0.082 RESID 528 (E): C 178.550 178.550 178.526 0.024 RESID 528 (E): CA 59.580 59.580 59.570 0.010 RESID 528 (E): CB 28.990 28.990 29.234 -0.244 RESID 528 (E): H 8.550 8.550 8.892 -0.342 RESID 529 (E): N 121.090 121.090 118.929 2.161 RESID 529 (E): HA 3.930 3.930 4.101 -0.171 RESID 529 (E): C 179.470 179.470 178.892 0.578 RESID 529 (E): CA 58.950 58.950 59.344 -0.394 RESID 529 (E): CB 29.480 29.480 29.555 -0.075 RESID 529 (E): H 7.870 7.870 7.618 0.252 RESID 530 (T): N 118.050 118.050 116.756 1.294 RESID 530 (T): HA 3.750 3.750 4.058 -0.308 RESID 530 (T): C 175.770 175.770 176.678 -0.908 RESID 530 (T): CA 66.320 66.320 67.429 -1.109 RESID 530 (T): CB 68.430 68.430 68.819 -0.389 RESID 530 (T): H 8.390 8.390 7.476 0.914 RESID 531 (Y): N 122.280 122.280 121.041 1.239 RESID 531 (Y): HA 3.820 3.820 4.087 -0.267 RESID 531 (Y): C 176.420 176.420 178.202 -1.782 RESID 531 (Y): CA 61.440 61.440 61.774 -0.334 RESID 531 (Y): CB 38.110 38.110 37.480 0.630 RESID 531 (Y): H 8.050 8.050 8.125 -0.075 RESID 532 (Q): N 116.250 116.250 118.096 -1.846 RESID 532 (Q): HA 3.690 3.690 3.917 -0.227 RESID 532 (Q): C 178.800 178.800 178.370 0.430 RESID 532 (Q): CA 58.620 58.620 59.025 -0.405 RESID 532 (Q): CB 28.060 28.060 28.463 -0.403 RESID 532 (Q): H 8.010 8.010 7.913 0.097 RESID 533 (R): N 118.730 118.730 119.792 -1.062 RESID 533 (R): HA 3.920 3.920 4.012 -0.092 RESID 533 (R): C 179.030 179.030 178.903 0.127 RESID 533 (R): CA 59.140 59.140 59.134 0.006 RESID 533 (R): CB 29.800 29.800 30.226 -0.426 RESID 533 (R): H 7.800 7.800 7.854 -0.054 RESID 534 (A): N 123.500 123.500 121.637 1.863 RESID 534 (A): HA 3.960 3.960 3.993 -0.033 RESID 534 (A): C 178.860 178.860 179.763 -0.903 RESID 534 (A): CA 54.670 54.670 54.854 -0.184 RESID 534 (A): CB 18.730 18.730 18.396 0.334 RESID 534 (A): H 8.210 8.210 7.904 0.306 RESID 535 (M): N 111.910 111.910 115.417 -3.507 RESID 535 (M): HA 4.020 4.020 4.176 -0.156 RESID 535 (M): C 176.890 176.890 177.512 -0.622 RESID 535 (M): CA 55.200 55.200 57.286 -2.086 RESID 535 (M): CB 31.110 31.110 31.776 -0.665 RESID 535 (M): H 7.480 7.480 7.971 -0.491 RESID 536 (K): N 116.840 116.840 116.784 0.056 RESID 536 (K): HA 3.990 3.990 4.159 -0.169 RESID 536 (K): C 176.690 176.690 176.601 0.089 RESID 536 (K): CA 56.590 56.590 57.129 -0.539 RESID 536 (K): CB 32.340 32.340 32.509 -0.169 RESID 536 (K): H 7.180 7.180 7.260 -0.080 RESID 537 (D): N 122.680 122.680 120.897 1.783 RESID 537 (D): HA 4.800 4.800 4.866 -0.066 RESID 537 (D): C 174.720 174.720 175.389 -0.669 RESID 537 (D): CA 51.090 51.090 50.923 0.167 RESID 537 (D): CB 41.970 41.970 41.225 0.745 RESID 537 (D): H 7.530 7.530 7.593 -0.063 RESID 538 (P): HA 4.140 4.140 4.244 -0.104 RESID 538 (P): CA 64.750 64.750 64.687 0.063 RESID 538 (P): CB 32.120 32.120 32.113 0.007 RESID 539 (E): N 118.590 118.590 118.184 0.406 RESID 539 (E): HA 4.010 4.010 4.052 -0.042 RESID 539 (E): C 179.010 179.010 178.962 0.048 RESID 539 (E): CA 58.850 58.850 59.058 -0.208 RESID 539 (E): CB 29.340 29.340 29.273 0.067 RESID 539 (E): H 8.200 8.200 7.862 0.338 RESID 540 (V): N 120.690 120.690 120.438 0.252 RESID 540 (V): HA 3.230 3.230 3.499 -0.269 RESID 540 (V): C 177.740 177.740 177.644 0.096 RESID 540 (V): CA 66.090 66.090 66.448 -0.358 RESID 540 (V): CB 31.350 31.350 31.552 -0.202 RESID 540 (V): H 7.350 7.350 7.853 -0.503 RESID 541 (A): N 121.460 121.460 121.766 -0.306 RESID 541 (A): HA 3.770 3.770 3.924 -0.154 RESID 541 (A): C 179.660 179.660 179.107 0.553 RESID 541 (A): CA 55.390 55.390 55.102 0.288 RESID 541 (A): CB 17.710 17.710 18.049 -0.340 RESID 541 (A): H 8.430 8.430 7.461 0.969 RESID 542 (A): N 117.000 117.000 121.119 -4.119 RESID 542 (A): HA 3.940 3.940 4.105 -0.165 RESID 542 (A): C 180.880 180.880 179.312 1.568 RESID 542 (A): CA 54.700 54.700 54.670 0.029 RESID 542 (A): CB 17.950 17.950 18.437 -0.487 RESID 542 (A): H 7.380 7.380 7.555 -0.175 RESID 543 (I): N 119.750 119.750 117.816 1.934 RESID 543 (I): HA 3.690 3.690 3.778 -0.088 RESID 543 (I): C 177.450 177.450 177.208 0.242 RESID 543 (I): CA 64.960 64.960 63.859 1.101 RESID 543 (I): CB 38.280 38.280 38.110 0.170 RESID 543 (I): H 7.380 7.380 7.367 0.013 RESID 544 (M): N 113.830 113.830 115.250 -1.420 RESID 544 (M): HA 4.140 4.140 4.104 0.036 RESID 544 (M): C 177.680 177.680 177.065 0.615 RESID 544 (M): CA 55.660 55.660 58.072 -2.412 RESID 544 (M): CB 30.690 30.690 33.008 -2.318 RESID 544 (M): H 7.870 7.870 7.588 0.282 RESID 545 (Q): N 115.210 115.210 116.390 -1.180 RESID 545 (Q): HA 4.080 4.080 4.336 -0.256 RESID 545 (Q): C 175.170 175.170 174.980 0.190 RESID 545 (Q): CA 55.440 55.440 55.773 -0.333 RESID 545 (Q): CB 28.990 28.990 29.810 -0.820 RESID 545 (Q): H 7.340 7.340 7.439 -0.099 RESID 546 (D): N 123.270 123.270 117.881 5.389 RESID 546 (D): HA 4.720 4.720 4.528 0.192 RESID 546 (D): C 175.220 175.220 175.543 -0.323 RESID 546 (D): CA 51.340 51.340 54.059 -2.719 RESID 546 (D): CB 42.380 42.380 41.190 1.190 RESID 546 (D): H 7.320 7.320 8.441 -1.121 RESID 547 (P): HA 4.120 4.120 4.358 -0.238 RESID 547 (P): CA 64.920 64.920 64.186 0.734 RESID 547 (P): CB 32.260 32.260 32.474 -0.214 RESID 548 (V): N 119.870 119.870 119.877 -0.007 RESID 548 (V): HA 3.580 3.580 3.659 -0.079 RESID 548 (V): C 179.010 179.010 177.903 1.107 RESID 548 (V): CA 66.000 66.000 66.285 -0.285 RESID 548 (V): CB 31.110 31.110 31.407 -0.297 RESID 548 (V): H 8.000 8.000 7.871 0.129 RESID 549 (M): N 118.270 118.270 117.106 1.164 RESID 549 (M): HA 4.340 4.340 3.921 0.419 RESID 549 (M): C 178.830 178.830 178.333 0.497 RESID 549 (M): CA 55.140 55.140 59.405 -4.265 RESID 549 (M): CB 28.840 28.840 32.146 -3.306 RESID 549 (M): H 7.250 7.250 7.799 -0.549 RESID 550 (Q): N 118.190 118.190 118.642 -0.452 RESID 550 (Q): HA 3.740 3.740 3.931 -0.191 RESID 550 (Q): C 178.840 178.840 178.494 0.346 RESID 550 (Q): CA 59.420 59.420 58.999 0.421 RESID 550 (Q): CB 27.660 27.660 28.199 -0.539 RESID 550 (Q): H 8.310 8.310 7.983 0.327 RESID 551 (S): N 114.010 114.010 115.324 -1.314 RESID 551 (S): HA 4.140 4.140 4.196 -0.056 RESID 551 (S): C 176.840 176.840 176.478 0.362 RESID 551 (S): CA 61.330 61.330 61.575 -0.245 RESID 551 (S): CB 62.450 62.450 63.026 -0.576 RESID 551 (S): H 7.570 7.570 7.546 0.024 RESID 552 (I): N 123.490 123.490 122.341 1.149 RESID 552 (I): HA 3.280 3.280 3.563 -0.283 RESID 552 (I): C 177.630 177.630 178.104 -0.474 RESID 552 (I): CA 65.680 65.680 65.213 0.467 RESID 552 (I): CB 37.720 37.720 37.547 0.173 RESID 552 (I): H 7.600 7.600 7.565 0.035 RESID 553 (L): N 119.520 119.520 119.566 -0.046 RESID 553 (L): HA 3.750 3.750 3.794 -0.044 RESID 553 (L): C 179.440 179.440 179.264 0.176 RESID 553 (L): CA 57.950 57.950 58.137 -0.187 RESID 553 (L): CB 40.700 40.700 41.284 -0.584 RESID 553 (L): H 8.330 8.330 7.706 0.624 RESID 554 (Q): N 118.590 118.590 117.515 1.075 RESID 554 (Q): HA 3.920 3.920 3.887 0.033 RESID 554 (Q): C 178.560 178.560 178.795 -0.235 RESID 554 (Q): CA 58.660 58.660 59.166 -0.506 RESID 554 (Q): CB 28.060 28.060 28.478 -0.418 RESID 554 (Q): H 7.800 7.800 7.825 -0.025 RESID 555 (Q): N 119.520 119.520 119.020 0.500 RESID 555 (Q): HA 3.930 3.930 4.041 -0.111 RESID 555 (Q): C 178.400 178.400 178.635 -0.235 RESID 555 (Q): CA 58.530 58.530 58.778 -0.248 RESID 555 (Q): CB 28.790 28.790 28.759 0.031 RESID 555 (Q): H 7.990 7.990 8.115 -0.125 RESID 556 (A): N 120.730 120.730 120.856 -0.126 RESID 556 (A): HA 4.110 4.110 4.291 -0.181 RESID 556 (A): C 178.310 178.310 179.244 -0.934 RESID 556 (A): CA 53.500 53.500 54.487 -0.987 RESID 556 (A): CB 18.370 18.370 18.299 0.071 RESID 556 (A): H 8.310 8.310 8.195 0.115 RESID 557 (Q): N 115.600 115.600 118.558 -2.958 RESID 557 (Q): HA 3.960 3.960 4.070 -0.110 RESID 557 (Q): C 177.260 177.260 178.315 -1.055 RESID 557 (Q): CA 57.920 57.920 58.270 -0.350 RESID 557 (Q): CB 28.480 28.480 28.821 -0.341 RESID 557 (Q): H 7.530 7.530 7.753 -0.223 RESID 558 (Q): N 115.310 115.310 116.167 -0.857 RESID 558 (Q): HA 4.180 4.180 4.213 -0.033 RESID 558 (Q): C 176.030 176.030 176.157 -0.127 RESID 558 (Q): CA 56.550 56.550 57.251 -0.701 RESID 558 (Q): CB 29.320 29.320 30.032 -0.712 RESID 558 (Q): H 7.350 7.350 7.660 -0.310 RESID 559 (N): N 114.850 114.850 115.998 -1.148 RESID 559 (N): HA 4.950 4.950 5.043 -0.093 RESID 559 (N): C 172.420 172.420 173.496 -1.076 RESID 559 (N): CA 50.430 50.430 51.465 -1.035 RESID 559 (N): CB 38.880 38.880 40.666 -1.786 RESID 559 (N): H 7.900 7.900 7.971 -0.071 RESID 560 (P): HA 4.330 4.330 4.448 -0.118 RESID 560 (P): CA 65.000 65.000 64.614 0.386 RESID 560 (P): CB 31.680 31.680 32.106 -0.426 RESID 561 (A): N 119.920 119.920 121.591 -1.671 RESID 561 (A): HA 4.130 4.130 4.111 0.019 RESID 561 (A): C 179.510 179.510 179.116 0.394 RESID 561 (A): CA 54.050 54.050 54.760 -0.710 RESID 561 (A): CB 18.050 18.050 17.974 0.076 RESID 561 (A): H 7.850 7.850 7.695 0.155 RESID 562 (A): N 120.790 120.790 120.649 0.141 RESID 562 (A): HA 4.020 4.020 4.358 -0.338 RESID 562 (A): C 179.570 179.570 179.068 0.502 RESID 562 (A): CA 54.120 54.120 54.490 -0.370 RESID 562 (A): CB 18.200 18.200 18.678 -0.478 RESID 562 (A): H 7.980 7.980 7.695 0.285 RESID 563 (L): N 116.420 116.420 116.875 -0.455 RESID 563 (L): HA 3.980 3.980 4.436 -0.456 RESID 563 (L): C 178.220 178.220 178.664 -0.444 RESID 563 (L): CA 57.640 57.640 57.361 0.279 RESID 563 (L): CB 41.690 41.690 41.372 0.318 RESID 563 (L): H 7.510 7.510 7.369 0.141 RESID 564 (Q): N 115.510 115.510 119.177 -3.667 RESID 564 (Q): HA 3.860 3.860 3.961 -0.101 RESID 564 (Q): C 178.300 178.300 178.382 -0.082 RESID 564 (Q): CA 58.720 58.720 59.396 -0.676 RESID 564 (Q): CB 28.020 28.020 28.398 -0.378 RESID 564 (Q): H 7.510 7.510 7.697 -0.187 RESID 565 (E): N 117.680 117.680 118.562 -0.882 RESID 565 (E): HA 3.900 3.900 3.938 -0.038 RESID 565 (E): C 179.070 179.070 179.114 -0.044 RESID 565 (E): CA 58.380 58.380 58.944 -0.564 RESID 565 (E): CB 28.990 28.990 28.987 0.003 RESID 565 (E): H 7.440 7.440 7.804 -0.364 RESID 566 (H): N 118.220 118.220 119.188 -0.968 RESID 566 (H): HA 4.380 4.380 4.301 0.079 RESID 566 (H): C 177.280 177.280 176.785 0.495 RESID 566 (H): CA 58.860 58.860 58.875 -0.015 RESID 566 (H): CB 31.440 31.440 29.750 1.690 RESID 566 (H): H 7.420 7.420 7.640 -0.220 RESID 567 (M): N 115.200 115.200 117.715 -2.515 RESID 567 (M): HA 3.840 3.840 4.248 -0.408 RESID 567 (M): C 175.260 175.260 178.117 -2.857 RESID 567 (M): CA 57.840 57.840 58.509 -0.669 RESID 567 (M): CB 33.080 33.080 32.752 0.329 RESID 567 (M): H 7.710 7.710 7.869 -0.159 RESID 568 (K): N 116.040 116.040 117.239 -1.199 RESID 568 (K): HA 3.960 3.960 3.983 -0.023 RESID 568 (K): C 176.220 176.220 177.352 -1.132 RESID 568 (K): CA 57.390 57.390 57.791 -0.402 RESID 568 (K): CB 32.220 32.220 32.421 -0.201 RESID 568 (K): H 7.140 7.140 7.624 -0.484 RESID 569 (N): N 119.600 119.600 119.237 0.363 RESID 569 (N): HA 5.020 5.020 4.709 0.311 RESID 569 (N): C 173.920 173.920 175.076 -1.156 RESID 569 (N): CA 49.950 49.950 52.105 -2.155 RESID 569 (N): CB 39.000 39.000 39.491 -0.491 RESID 569 (N): H 7.480 7.480 7.687 -0.207 RESID 570 (P): HA 4.260 4.260 4.278 -0.018 RESID 570 (P): CA 65.110 65.110 65.906 -0.796 RESID 570 (P): CB 32.270 32.270 32.139 0.131 RESID 571 (E): N 116.870 116.870 119.300 -2.430 RESID 571 (E): HA 4.070 4.070 4.160 -0.090 RESID 571 (E): C 178.830 178.830 179.143 -0.313 RESID 571 (E): CA 58.880 58.880 59.598 -0.718 RESID 571 (E): CB 29.430 29.430 29.371 0.059 RESID 571 (E): H 7.960 7.960 8.755 -0.795 RESID 572 (V): N 118.290 118.290 119.561 -1.271 RESID 572 (V): HA 3.660 3.660 3.772 -0.112 RESID 572 (V): C 177.620 177.620 177.777 -0.157 RESID 572 (V): CA 65.100 65.100 65.690 -0.590 RESID 572 (V): CB 32.210 32.210 31.663 0.547 RESID 572 (V): H 7.330 7.330 7.816 -0.486 RESID 573 (F): N 121.090 121.090 121.955 -0.865 RESID 573 (F): HA 3.890 3.890 4.228 -0.338 RESID 573 (F): C 176.760 176.760 177.055 -0.295 RESID 573 (F): CA 62.230 62.230 61.401 0.829 RESID 573 (F): CB 38.620 38.620 38.954 -0.334 RESID 573 (F): H 8.700 8.700 8.821 -0.121 RESID 574 (K): N 116.910 116.910 118.535 -1.625 RESID 574 (K): HA 3.790 3.790 3.730 0.060 RESID 574 (K): C 178.980 178.980 178.949 0.031 RESID 574 (K): CA 59.480 59.480 59.558 -0.078 RESID 574 (K): CB 32.200 32.200 32.240 -0.040 RESID 574 (K): H 7.800 7.800 7.758 0.042 RESID 575 (K): N 119.120 119.120 119.557 -0.437 RESID 575 (K): HA 3.910 3.910 3.986 -0.076 RESID 575 (K): C 178.520 178.520 179.081 -0.561 RESID 575 (K): CA 59.950 59.950 59.539 0.411 RESID 575 (K): CB 33.060 33.060 32.378 0.682 RESID 575 (K): H 7.170 7.170 7.243 -0.073 RESID 576 (I): N 119.180 119.180 118.950 0.230 RESID 576 (I): HA 3.320 3.320 3.737 -0.417 RESID 576 (I): C 177.820 177.820 178.193 -0.373 RESID 576 (I): CA 64.530 64.530 63.887 0.643 RESID 576 (I): CB 36.250 36.250 36.929 -0.679 RESID 576 (I): H 8.300 8.300 8.420 -0.120 RESID 577 (Q): N 118.000 118.000 118.725 -0.725 RESID 577 (Q): HA 3.670 3.670 3.794 -0.124 RESID 577 (Q): C 179.250 179.250 178.326 0.924 RESID 577 (Q): CA 59.120 59.120 59.373 -0.253 RESID 577 (Q): CB 27.840 27.840 28.277 -0.437 RESID 577 (Q): H 8.180 8.180 7.767 0.413 RESID 578 (T): N 118.670 118.670 116.931 1.739 RESID 578 (T): HA 3.760 3.760 3.937 -0.177 RESID 578 (T): C 176.060 176.060 176.470 -0.410 RESID 578 (T): CA 66.890 66.890 66.669 0.221 RESID 578 (T): CB 68.030 68.030 68.249 -0.219 RESID 578 (T): H 7.780 7.780 7.619 0.161 RESID 579 (L): N 120.680 120.680 120.528 0.152 RESID 579 (L): HA 3.850 3.850 3.963 -0.113 RESID 579 (L): C 179.590 179.590 178.613 0.977 RESID 579 (L): CA 57.650 57.650 57.670 -0.020 RESID 579 (L): CB 40.980 40.980 41.311 -0.331 RESID 579 (L): H 7.620 7.620 7.294 0.326 RESID 580 (I): N 122.880 122.880 120.480 2.400 RESID 580 (I): HA 4.030 4.030 3.725 0.305 RESID 580 (I): C 180.260 180.260 179.092 1.168 RESID 580 (I): CA 64.730 64.730 64.940 -0.210 RESID 580 (I): CB 38.310 38.310 37.701 0.609 RESID 580 (I): H 8.540 8.540 7.544 0.996 RESID 581 (A): N 124.510 124.510 122.912 1.598 RESID 581 (A): HA 3.970 3.970 4.036 -0.066 RESID 581 (A): C 179.000 179.000 178.756 0.244 RESID 581 (A): CA 54.840 54.840 54.745 0.095 RESID 581 (A): CB 17.500 17.500 18.314 -0.814 RESID 581 (A): H 8.120 8.120 8.033 0.087 RESID 582 (A): N 116.250 116.250 118.485 -2.235 RESID 582 (A): HA 4.140 4.140 4.241 -0.101 RESID 582 (A): C 177.040 177.040 177.652 -0.612 RESID 582 (A): CA 52.180 52.180 51.768 0.412 RESID 582 (A): CB 19.860 19.860 18.886 0.974 RESID 582 (A): H 7.470 7.470 7.485 -0.015 RESID 583 (G): N 104.540 104.540 106.147 -1.607 RESID 583 (G): C 174.180 174.180 175.028 -0.848 RESID 583 (G): CA 44.790 44.790 45.904 -1.114 RESID 583 (G): H 7.600 7.600 7.644 -0.044 RESID 584 (I): N 118.630 118.630 117.553 1.077 RESID 584 (I): HA 3.760 3.760 3.750 0.010 RESID 584 (I): C 175.660 175.660 175.454 0.206 RESID 584 (I): CA 61.550 61.550 62.523 -0.973 RESID 584 (I): CB 37.610 37.610 38.372 -0.762 RESID 584 (I): H 7.590 7.590 7.633 -0.043 RESID 585 (I): N 116.360 116.360 119.095 -2.735 RESID 585 (I): HA 4.170 4.170 4.321 -0.151 RESID 585 (I): C 174.370 174.370 174.663 -0.293 RESID 585 (I): CA 59.480 59.480 60.022 -0.542 RESID 585 (I): CB 39.630 39.630 40.981 -1.351 RESID 585 (I): H 6.490 6.490 7.258 -0.768 RESID 586 (R): N 125.450 125.450 125.772 -0.322 RESID 586 (R): HA 4.380 4.380 4.595 -0.215 RESID 586 (R): C 175.720 175.720 175.799 -0.079 RESID 586 (R): CA 54.920 54.920 56.114 -1.194 RESID 586 (R): CB 31.320 31.320 30.781 0.539 RESID 586 (R): H 8.500 8.500 8.610 -0.110 RESID 587 (T): N 113.710 113.710 114.443 -0.733 RESID 587 (T): HA 4.300 4.300 4.745 -0.445 RESID 587 (T): C 174.760 174.760 174.423 0.337 RESID 587 (T): CA 61.300 61.300 61.338 -0.038 RESID 587 (T): CB 69.720 69.720 70.489 -0.769 RESID 587 (T): H 8.250 8.250 8.272 -0.022 RESID 588 (G): N 110.720 110.720 109.130 1.590 RESID 588 (G): C 172.820 172.820 173.104 -0.284 RESID 588 (G): CA 45.160 45.160 44.047 1.113 RESID 588 (G): H 8.230 8.230 8.960 -0.730 N HA C CA CB H RESID 521 (G): 0.034 ----- -0.587 0.250 ----- 0.170 RESID 522 (T): 1.240 -0.035 -1.571 -2.260 0.723 -0.352 RESID 523 (S): 0.429 -0.357 -2.718 -1.893 0.500 0.352 RESID 524 (N): ----- -0.242 -0.007 -0.704 -0.124 ----- RESID 525 (E): 5.673 0.293 1.947 -1.445 1.493 0.366 RESID 526 (T): 5.456 -0.249 0.124 0.178 -0.920 0.248 RESID 527 (P): ----- -0.142 ----- 0.708 -0.563 ----- RESID 528 (E): 1.220 0.082 0.024 0.010 -0.244 -0.342 RESID 529 (E): 2.161 -0.171 0.578 -0.394 -0.075 0.252 RESID 530 (T): 1.294 -0.308 -0.908 -1.109 -0.389 0.914 RESID 531 (Y): 1.239 -0.267 -1.782 -0.334 0.630 -0.075 RESID 532 (Q): -1.846 -0.227 0.430 -0.405 -0.403 0.097 RESID 533 (R): -1.062 -0.092 0.127 0.006 -0.426 -0.054 RESID 534 (A): 1.863 -0.033 -0.903 -0.184 0.334 0.306 RESID 535 (M): -3.507 -0.156 -0.622 -2.086 -0.665 -0.491 RESID 536 (K): 0.056 -0.169 0.089 -0.539 -0.169 -0.080 RESID 537 (D): 1.783 -0.066 -0.669 0.167 0.745 -0.063 RESID 538 (P): ----- -0.104 ----- 0.063 0.007 ----- RESID 539 (E): 0.406 -0.042 0.048 -0.208 0.067 0.338 RESID 540 (V): 0.252 -0.269 0.096 -0.358 -0.202 -0.503 RESID 541 (A): -0.306 -0.154 0.553 0.288 -0.340 0.969 RESID 542 (A): -4.119 -0.165 1.568 0.029 -0.487 -0.175 RESID 543 (I): 1.934 -0.088 0.242 1.101 0.170 0.013 RESID 544 (M): -1.420 0.036 0.615 -2.412 -2.318 0.282 RESID 545 (Q): -1.180 -0.256 0.190 -0.333 -0.820 -0.099 RESID 546 (D): 5.389 0.192 -0.323 -2.719 1.190 -1.121 RESID 547 (P): ----- -0.238 ----- 0.734 -0.214 ----- RESID 548 (V): -0.007 -0.079 1.107 -0.285 -0.297 0.129 RESID 549 (M): 1.164 0.419 0.497 -4.265 -3.306 -0.549 RESID 550 (Q): -0.452 -0.191 0.346 0.421 -0.539 0.327 RESID 551 (S): -1.314 -0.056 0.362 -0.245 -0.576 0.024 RESID 552 (I): 1.149 -0.283 -0.474 0.467 0.173 0.035 RESID 553 (L): -0.046 -0.044 0.176 -0.187 -0.584 0.624 RESID 554 (Q): 1.075 0.033 -0.235 -0.506 -0.418 -0.025 RESID 555 (Q): 0.500 -0.111 -0.235 -0.248 0.031 -0.125 RESID 556 (A): -0.126 -0.181 -0.934 -0.987 0.071 0.115 RESID 557 (Q): -2.958 -0.110 -1.055 -0.350 -0.341 -0.223 RESID 558 (Q): -0.857 -0.033 -0.127 -0.701 -0.712 -0.310 RESID 559 (N): -1.148 -0.093 -1.076 -1.035 -1.786 -0.071 RESID 560 (P): ----- -0.118 ----- 0.386 -0.426 ----- RESID 561 (A): -1.671 0.019 0.394 -0.710 0.076 0.155 RESID 562 (A): 0.141 -0.338 0.502 -0.370 -0.478 0.285 RESID 563 (L): -0.455 -0.456 -0.444 0.279 0.318 0.141 RESID 564 (Q): -3.667 -0.101 -0.082 -0.676 -0.378 -0.187 RESID 565 (E): -0.882 -0.038 -0.044 -0.564 0.003 -0.364 RESID 566 (H): -0.968 0.079 0.495 -0.015 1.690 -0.220 RESID 567 (M): -2.515 -0.408 -2.857 -0.669 0.329 -0.159 RESID 568 (K): -1.199 -0.023 -1.132 -0.402 -0.201 -0.484 RESID 569 (N): 0.363 0.311 -1.156 -2.155 -0.491 -0.207 RESID 570 (P): ----- -0.018 ----- -0.796 0.131 ----- RESID 571 (E): -2.430 -0.090 -0.313 -0.718 0.059 -0.795 RESID 572 (V): -1.271 -0.112 -0.157 -0.590 0.547 -0.486 RESID 573 (F): -0.865 -0.338 -0.295 0.829 -0.334 -0.121 RESID 574 (K): -1.625 0.060 0.031 -0.078 -0.040 0.042 RESID 575 (K): -0.437 -0.076 -0.561 0.411 0.682 -0.073 RESID 576 (I): 0.230 -0.417 -0.373 0.643 -0.679 -0.120 RESID 577 (Q): -0.725 -0.124 0.924 -0.253 -0.437 0.413 RESID 578 (T): 1.739 -0.177 -0.410 0.221 -0.219 0.161 RESID 579 (L): 0.152 -0.113 0.977 -0.020 -0.331 0.326 RESID 580 (I): 2.400 0.305 1.168 -0.210 0.609 0.996 RESID 581 (A): 1.598 -0.066 0.244 0.095 -0.814 0.087 RESID 582 (A): -2.235 -0.101 -0.612 0.412 0.974 -0.015 RESID 583 (G): -1.607 ----- -0.848 -1.114 ----- -0.044 RESID 584 (I): 1.077 0.010 0.206 -0.973 -0.762 -0.043 RESID 585 (I): -2.735 -0.151 -0.293 -0.542 -1.351 -0.768 RESID 586 (R): -0.322 -0.215 -0.079 -1.194 0.539 -0.110 RESID 587 (T): -0.733 -0.445 0.337 -0.038 -0.769 -0.022 RESID 588 (G): 1.590 ----- -0.284 1.113 ----- -0.730 DATA CS_STAT_INFO N RMS: 1.948 ppm Count: 62 Average Difference: 0.050 +/- 1.964 ppm DATA CS_STAT_INFO HA RMS: 0.238 ppm Count: 72 Average Difference: 0.119 +/- 0.207 ppm DATA CS_STAT_INFO C RMS: 0.854 ppm Count: 63 Average Difference: 0.155 +/- 0.846 ppm DATA CS_STAT_INFO CA RMS: 1.011 ppm Count: 69 Average Difference: 0.422 +/- 0.926 ppm DATA CS_STAT_INFO CB RMS: 0.793 ppm Count: 66 Average Difference: 0.200 +/- 0.774 ppm DATA CS_STAT_INFO HN RMS: 0.392 ppm Count: 62 Average Difference: 0.023 +/- 0.394 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 520 (P): HA 4.230 4.230 4.593 -0.363 RESID 520 (P): CA 63.250 63.250 63.230 0.020 RESID 520 (P): CB 31.960 31.960 32.544 -0.584 RESID 521 (G): N 109.400 109.400 110.262 -0.862 RESID 521 (G): C 174.300 174.300 173.849 0.451 RESID 521 (G): CA 45.180 45.180 44.923 0.257 RESID 521 (G): H 8.490 8.490 8.466 0.024 RESID 522 (T): N 112.480 112.480 112.458 0.022 RESID 522 (T): HA 4.300 4.300 4.502 -0.202 RESID 522 (T): C 174.690 174.690 174.837 -0.147 RESID 522 (T): CA 61.240 61.240 60.891 0.349 RESID 522 (T): CB 69.960 69.960 70.169 -0.209 RESID 522 (T): H 7.860 7.860 7.885 -0.025 RESID 523 (S): N 117.450 117.450 117.110 0.340 RESID 523 (S): HA 3.890 3.890 4.579 -0.689 RESID 523 (S): C 173.320 173.320 173.327 -0.007 RESID 523 (S): CA 58.460 58.460 58.759 -0.299 RESID 523 (S): CB 63.690 63.690 63.250 0.440 RESID 523 (S): H 8.300 8.300 8.572 -0.272 RESID 524 (N): HA 4.350 4.350 5.042 -0.692 RESID 524 (N): C 174.670 174.670 173.744 0.926 RESID 524 (N): CA 53.060 53.060 53.374 -0.314 RESID 524 (N): CB 38.710 38.710 37.990 0.720 RESID 525 (E): N 120.970 120.970 117.565 3.405 RESID 525 (E): HA 4.340 4.340 4.544 -0.204 RESID 525 (E): C 176.900 176.900 175.585 1.315 RESID 525 (E): CA 56.040 56.040 55.618 0.422 RESID 525 (E): CB 31.070 31.070 31.783 -0.713 RESID 525 (E): H 7.970 7.970 7.406 0.564 RESID 526 (T): N 116.960 116.960 109.198 7.762 RESID 526 (T): HA 4.540 4.540 4.026 0.514 RESID 526 (T): C 173.410 173.410 173.917 -0.507 RESID 526 (T): CA 60.080 60.080 62.763 -2.683 RESID 526 (T): CB 68.500 68.500 67.562 0.938 RESID 526 (T): H 8.630 8.630 8.404 0.226 RESID 527 (P): HA 4.190 4.190 4.261 -0.071 RESID 527 (P): CA 65.110 65.110 65.276 -0.166 RESID 527 (P): CB 31.580 31.580 31.662 -0.082 RESID 528 (E): N 118.610 118.610 117.907 0.703 RESID 528 (E): HA 3.980 3.980 4.020 -0.040 RESID 528 (E): C 178.550 178.550 178.606 -0.056 RESID 528 (E): CA 59.580 59.580 59.619 -0.039 RESID 528 (E): CB 28.990 28.990 28.978 0.012 RESID 528 (E): H 8.550 8.550 7.889 0.661 RESID 529 (E): N 121.090 121.090 118.873 2.217 RESID 529 (E): HA 3.930 3.930 4.063 -0.133 RESID 529 (E): C 179.470 179.470 178.324 1.146 RESID 529 (E): CA 58.950 58.950 59.391 -0.441 RESID 529 (E): CB 29.480 29.480 29.567 -0.087 RESID 529 (E): H 7.870 7.870 8.709 -0.839 RESID 530 (T): N 118.050 118.050 116.975 1.075 RESID 530 (T): HA 3.750 3.750 4.013 -0.263 RESID 530 (T): C 175.770 175.770 175.886 -0.116 RESID 530 (T): CA 66.320 66.320 67.070 -0.750 RESID 530 (T): CB 68.430 68.430 68.606 -0.176 RESID 530 (T): H 8.390 8.390 7.822 0.568 RESID 531 (Y): N 122.280 122.280 122.525 -0.245 RESID 531 (Y): HA 3.820 3.820 3.972 -0.152 RESID 531 (Y): C 176.420 176.420 177.258 -0.838 RESID 531 (Y): CA 61.440 61.440 62.225 -0.785 RESID 531 (Y): CB 38.110 38.110 38.404 -0.294 RESID 531 (Y): H 8.050 8.050 7.745 0.305 RESID 532 (Q): N 116.250 116.250 117.504 -1.254 RESID 532 (Q): HA 3.690 3.690 3.959 -0.269 RESID 532 (Q): C 178.800 178.800 178.472 0.328 RESID 532 (Q): CA 58.620 58.620 58.924 -0.304 RESID 532 (Q): CB 28.060 28.060 28.318 -0.258 RESID 532 (Q): H 8.010 8.010 8.072 -0.062 RESID 533 (R): N 118.730 118.730 120.316 -1.586 RESID 533 (R): HA 3.920 3.920 4.000 -0.080 RESID 533 (R): C 179.030 179.030 179.137 -0.107 RESID 533 (R): CA 59.140 59.140 58.952 0.188 RESID 533 (R): CB 29.800 29.800 30.033 -0.233 RESID 533 (R): H 7.800 7.800 7.973 -0.173 RESID 534 (A): N 123.500 123.500 122.859 0.641 RESID 534 (A): HA 3.960 3.960 4.054 -0.094 RESID 534 (A): C 178.860 178.860 180.083 -1.223 RESID 534 (A): CA 54.670 54.670 54.728 -0.058 RESID 534 (A): CB 18.730 18.730 18.162 0.568 RESID 534 (A): H 8.210 8.210 7.866 0.344 RESID 535 (M): N 111.910 111.910 114.824 -2.914 RESID 535 (M): HA 4.020 4.020 4.078 -0.058 RESID 535 (M): C 176.890 176.890 177.406 -0.516 RESID 535 (M): CA 55.200 55.200 57.246 -2.046 RESID 535 (M): CB 31.110 31.110 31.804 -0.694 RESID 535 (M): H 7.480 7.480 7.793 -0.313 RESID 536 (K): N 116.840 116.840 116.401 0.439 RESID 536 (K): HA 3.990 3.990 4.213 -0.223 RESID 536 (K): C 176.690 176.690 176.598 0.092 RESID 536 (K): CA 56.590 56.590 56.758 -0.168 RESID 536 (K): CB 32.340 32.340 32.650 -0.310 RESID 536 (K): H 7.180 7.180 7.294 -0.114 RESID 537 (D): N 122.680 122.680 121.149 1.531 RESID 537 (D): HA 4.800 4.800 4.869 -0.069 RESID 537 (D): C 174.720 174.720 175.263 -0.543 RESID 537 (D): CA 51.090 51.090 51.193 -0.103 RESID 537 (D): CB 41.970 41.970 41.427 0.543 RESID 537 (D): H 7.530 7.530 7.546 -0.016 RESID 538 (P): HA 4.140 4.140 4.242 -0.102 RESID 538 (P): CA 64.750 64.750 64.943 -0.193 RESID 538 (P): CB 32.120 32.120 32.065 0.055 RESID 539 (E): N 118.590 118.590 117.644 0.946 RESID 539 (E): HA 4.010 4.010 4.047 -0.037 RESID 539 (E): C 179.010 179.010 178.846 0.164 RESID 539 (E): CA 58.850 58.850 59.240 -0.391 RESID 539 (E): CB 29.340 29.340 28.946 0.394 RESID 539 (E): H 8.200 8.200 8.488 -0.288 RESID 540 (V): N 120.690 120.690 120.652 0.038 RESID 540 (V): HA 3.230 3.230 3.529 -0.299 RESID 540 (V): C 177.740 177.740 177.586 0.154 RESID 540 (V): CA 66.090 66.090 66.892 -0.802 RESID 540 (V): CB 31.350 31.350 31.445 -0.095 RESID 540 (V): H 7.350 7.350 7.475 -0.125 RESID 541 (A): N 121.460 121.460 122.171 -0.711 RESID 541 (A): HA 3.770 3.770 3.904 -0.134 RESID 541 (A): C 179.660 179.660 179.166 0.494 RESID 541 (A): CA 55.390 55.390 55.047 0.342 RESID 541 (A): CB 17.710 17.710 18.172 -0.462 RESID 541 (A): H 8.430 8.430 7.579 0.851 RESID 542 (A): N 117.000 117.000 120.725 -3.725 RESID 542 (A): HA 3.940 3.940 4.028 -0.088 RESID 542 (A): C 180.880 180.880 179.550 1.330 RESID 542 (A): CA 54.700 54.700 54.599 0.101 RESID 542 (A): CB 17.950 17.950 18.587 -0.637 RESID 542 (A): H 7.380 7.380 7.641 -0.261 RESID 543 (I): N 119.750 119.750 117.353 2.397 RESID 543 (I): HA 3.690 3.690 3.710 -0.020 RESID 543 (I): C 177.450 177.450 177.785 -0.335 RESID 543 (I): CA 64.960 64.960 64.448 0.512 RESID 543 (I): CB 38.280 38.280 38.307 -0.027 RESID 543 (I): H 7.380 7.380 7.421 -0.041 RESID 544 (M): N 113.830 113.830 115.081 -1.251 RESID 544 (M): HA 4.140 4.140 4.150 -0.010 RESID 544 (M): C 177.680 177.680 176.795 0.885 RESID 544 (M): CA 55.660 55.660 57.715 -2.054 RESID 544 (M): CB 30.690 30.690 32.825 -2.135 RESID 544 (M): H 7.870 7.870 7.692 0.178 RESID 545 (Q): N 115.210 115.210 116.815 -1.605 RESID 545 (Q): HA 4.080 4.080 4.313 -0.233 RESID 545 (Q): C 175.170 175.170 175.405 -0.235 RESID 545 (Q): CA 55.440 55.440 56.108 -0.668 RESID 545 (Q): CB 28.990 28.990 29.363 -0.373 RESID 545 (Q): H 7.340 7.340 7.451 -0.111 RESID 546 (D): N 123.270 123.270 118.228 5.042 RESID 546 (D): HA 4.720 4.720 4.502 0.218 RESID 546 (D): C 175.220 175.220 175.756 -0.536 RESID 546 (D): CA 51.340 51.340 54.195 -2.855 RESID 546 (D): CB 42.380 42.380 41.264 1.116 RESID 546 (D): H 7.320 7.320 8.428 -1.108 RESID 547 (P): HA 4.120 4.120 4.301 -0.181 RESID 547 (P): CA 64.920 64.920 64.131 0.789 RESID 547 (P): CB 32.260 32.260 32.366 -0.106 RESID 548 (V): N 119.870 119.870 118.988 0.882 RESID 548 (V): HA 3.580 3.580 3.678 -0.098 RESID 548 (V): C 179.010 179.010 177.618 1.392 RESID 548 (V): CA 66.000 66.000 66.614 -0.614 RESID 548 (V): CB 31.110 31.110 31.188 -0.077 RESID 548 (V): H 8.000 8.000 7.862 0.138 RESID 549 (M): N 118.270 118.270 116.685 1.585 RESID 549 (M): HA 4.340 4.340 4.020 0.320 RESID 549 (M): C 178.830 178.830 178.145 0.685 RESID 549 (M): CA 55.140 55.140 59.039 -3.899 RESID 549 (M): CB 28.840 28.840 32.153 -3.312 RESID 549 (M): H 7.250 7.250 7.629 -0.379 RESID 550 (Q): N 118.190 118.190 120.023 -1.833 RESID 550 (Q): HA 3.740 3.740 3.955 -0.215 RESID 550 (Q): C 178.840 178.840 178.317 0.523 RESID 550 (Q): CA 59.420 59.420 59.455 -0.035 RESID 550 (Q): CB 27.660 27.660 28.472 -0.812 RESID 550 (Q): H 8.310 8.310 7.882 0.428 RESID 551 (S): N 114.010 114.010 115.823 -1.813 RESID 551 (S): HA 4.140 4.140 4.153 -0.013 RESID 551 (S): C 176.840 176.840 176.763 0.077 RESID 551 (S): CA 61.330 61.330 62.288 -0.958 RESID 551 (S): CB 62.450 62.450 63.040 -0.590 RESID 551 (S): H 7.570 7.570 7.594 -0.024 RESID 552 (I): N 123.490 123.490 122.740 0.750 RESID 552 (I): HA 3.280 3.280 3.647 -0.367 RESID 552 (I): C 177.630 177.630 178.030 -0.400 RESID 552 (I): CA 65.680 65.680 65.116 0.564 RESID 552 (I): CB 37.720 37.720 37.502 0.218 RESID 552 (I): H 7.600 7.600 7.537 0.063 RESID 553 (L): N 119.520 119.520 119.527 -0.007 RESID 553 (L): HA 3.750 3.750 3.811 -0.061 RESID 553 (L): C 179.440 179.440 179.010 0.430 RESID 553 (L): CA 57.950 57.950 58.090 -0.140 RESID 553 (L): CB 40.700 40.700 41.305 -0.605 RESID 553 (L): H 8.330 8.330 7.860 0.470 RESID 554 (Q): N 118.590 118.590 118.617 -0.027 RESID 554 (Q): HA 3.920 3.920 3.818 0.102 RESID 554 (Q): C 178.560 178.560 178.568 -0.008 RESID 554 (Q): CA 58.660 58.660 59.292 -0.632 RESID 554 (Q): CB 28.060 28.060 28.677 -0.617 RESID 554 (Q): H 7.800 7.800 7.899 -0.099 RESID 555 (Q): N 119.520 119.520 118.493 1.027 RESID 555 (Q): HA 3.930 3.930 4.013 -0.083 RESID 555 (Q): C 178.400 178.400 178.493 -0.093 RESID 555 (Q): CA 58.530 58.530 58.581 -0.051 RESID 555 (Q): CB 28.790 28.790 28.580 0.210 RESID 555 (Q): H 7.990 7.990 8.003 -0.013 RESID 556 (A): N 120.730 120.730 121.622 -0.892 RESID 556 (A): HA 4.110 4.110 4.338 -0.228 RESID 556 (A): C 178.310 178.310 179.456 -1.146 RESID 556 (A): CA 53.500 53.500 54.752 -1.252 RESID 556 (A): CB 18.370 18.370 18.306 0.064 RESID 556 (A): H 8.310 8.310 8.024 0.286 RESID 557 (Q): N 115.600 115.600 118.016 -2.416 RESID 557 (Q): HA 3.960 3.960 4.046 -0.086 RESID 557 (Q): C 177.260 177.260 178.601 -1.341 RESID 557 (Q): CA 57.920 57.920 58.400 -0.480 RESID 557 (Q): CB 28.480 28.480 28.590 -0.110 RESID 557 (Q): H 7.530 7.530 7.767 -0.237 RESID 558 (Q): N 115.310 115.310 116.974 -1.664 RESID 558 (Q): HA 4.180 4.180 4.144 0.036 RESID 558 (Q): C 176.030 176.030 176.567 -0.537 RESID 558 (Q): CA 56.550 56.550 57.616 -1.066 RESID 558 (Q): CB 29.320 29.320 29.818 -0.498 RESID 558 (Q): H 7.350 7.350 7.648 -0.298 RESID 559 (N): N 114.850 114.850 115.404 -0.554 RESID 559 (N): HA 4.950 4.950 5.096 -0.146 RESID 559 (N): C 172.420 172.420 173.244 -0.824 RESID 559 (N): CA 50.430 50.430 51.342 -0.912 RESID 559 (N): CB 38.880 38.880 41.259 -2.379 RESID 559 (N): H 7.900 7.900 8.097 -0.197 RESID 560 (P): HA 4.330 4.330 4.638 -0.308 RESID 560 (P): CA 65.000 65.000 64.509 0.491 RESID 560 (P): CB 31.680 31.680 32.246 -0.566 RESID 561 (A): N 119.920 119.920 120.703 -0.783 RESID 561 (A): HA 4.130 4.130 4.176 -0.046 RESID 561 (A): C 179.510 179.510 179.000 0.510 RESID 561 (A): CA 54.050 54.050 54.419 -0.369 RESID 561 (A): CB 18.050 18.050 18.230 -0.180 RESID 561 (A): H 7.850 7.850 8.051 -0.201 RESID 562 (A): N 120.790 120.790 121.645 -0.855 RESID 562 (A): HA 4.020 4.020 4.274 -0.254 RESID 562 (A): C 179.570 179.570 179.096 0.474 RESID 562 (A): CA 54.120 54.120 55.135 -1.014 RESID 562 (A): CB 18.200 18.200 18.490 -0.290 RESID 562 (A): H 7.980 7.980 7.617 0.363 RESID 563 (L): N 116.420 116.420 115.873 0.547 RESID 563 (L): HA 3.980 3.980 4.247 -0.267 RESID 563 (L): C 178.220 178.220 178.881 -0.661 RESID 563 (L): CA 57.640 57.640 56.897 0.743 RESID 563 (L): CB 41.690 41.690 40.587 1.103 RESID 563 (L): H 7.510 7.510 7.787 -0.277 RESID 564 (Q): N 115.510 115.510 120.332 -4.822 RESID 564 (Q): HA 3.860 3.860 3.989 -0.129 RESID 564 (Q): C 178.300 178.300 178.062 0.238 RESID 564 (Q): CA 58.720 58.720 59.147 -0.427 RESID 564 (Q): CB 28.020 28.020 28.450 -0.430 RESID 564 (Q): H 7.510 7.510 7.940 -0.430 RESID 565 (E): N 117.680 117.680 118.407 -0.727 RESID 565 (E): HA 3.900 3.900 3.981 -0.081 RESID 565 (E): C 179.070 179.070 179.166 -0.096 RESID 565 (E): CA 58.380 58.380 59.075 -0.695 RESID 565 (E): CB 28.990 28.990 29.064 -0.074 RESID 565 (E): H 7.440 7.440 7.863 -0.423 RESID 566 (H): N 118.220 118.220 119.320 -1.100 RESID 566 (H): HA 4.380 4.380 4.368 0.012 RESID 566 (H): C 177.280 177.280 176.876 0.404 RESID 566 (H): CA 58.860 58.860 59.070 -0.210 RESID 566 (H): CB 31.440 31.440 29.838 1.601 RESID 566 (H): H 7.420 7.420 7.518 -0.098 RESID 567 (M): N 115.200 115.200 117.305 -2.105 RESID 567 (M): HA 3.840 3.840 4.332 -0.492 RESID 567 (M): C 175.260 175.260 177.560 -2.300 RESID 567 (M): CA 57.840 57.840 58.321 -0.481 RESID 567 (M): CB 33.080 33.080 32.829 0.251 RESID 567 (M): H 7.710 7.710 7.847 -0.137 RESID 568 (K): N 116.040 116.040 116.637 -0.597 RESID 568 (K): HA 3.960 3.960 4.072 -0.112 RESID 568 (K): C 176.220 176.220 176.804 -0.584 RESID 568 (K): CA 57.390 57.390 57.455 -0.065 RESID 568 (K): CB 32.220 32.220 32.316 -0.096 RESID 568 (K): H 7.140 7.140 7.428 -0.288 RESID 569 (N): N 119.600 119.600 117.901 1.699 RESID 569 (N): HA 5.020 5.020 4.820 0.200 RESID 569 (N): C 173.920 173.920 175.392 -1.472 RESID 569 (N): CA 49.950 49.950 51.929 -1.979 RESID 569 (N): CB 39.000 39.000 39.832 -0.832 RESID 569 (N): H 7.480 7.480 7.483 -0.003 RESID 570 (P): HA 4.260 4.260 4.368 -0.108 RESID 570 (P): CA 65.110 65.110 65.686 -0.576 RESID 570 (P): CB 32.270 32.270 32.165 0.105 RESID 571 (E): N 116.870 116.870 118.535 -1.665 RESID 571 (E): HA 4.070 4.070 4.153 -0.083 RESID 571 (E): C 178.830 178.830 178.977 -0.147 RESID 571 (E): CA 58.880 58.880 59.424 -0.544 RESID 571 (E): CB 29.430 29.430 29.604 -0.174 RESID 571 (E): H 7.960 7.960 8.298 -0.338 RESID 572 (V): N 118.290 118.290 119.159 -0.869 RESID 572 (V): HA 3.660 3.660 3.810 -0.150 RESID 572 (V): C 177.620 177.620 177.853 -0.233 RESID 572 (V): CA 65.100 65.100 66.027 -0.927 RESID 572 (V): CB 32.210 32.210 31.459 0.751 RESID 572 (V): H 7.330 7.330 7.759 -0.429 RESID 573 (F): N 121.090 121.090 122.445 -1.355 RESID 573 (F): HA 3.890 3.890 4.037 -0.147 RESID 573 (F): C 176.760 176.760 177.031 -0.271 RESID 573 (F): CA 62.230 62.230 62.251 -0.021 RESID 573 (F): CB 38.620 38.620 38.729 -0.109 RESID 573 (F): H 8.700 8.700 8.596 0.104 RESID 574 (K): N 116.910 116.910 118.493 -1.583 RESID 574 (K): HA 3.790 3.790 3.806 -0.016 RESID 574 (K): C 178.980 178.980 178.976 0.004 RESID 574 (K): CA 59.480 59.480 59.625 -0.145 RESID 574 (K): CB 32.200 32.200 32.266 -0.066 RESID 574 (K): H 7.800 7.800 7.795 0.005 RESID 575 (K): N 119.120 119.120 119.404 -0.284 RESID 575 (K): HA 3.910 3.910 3.998 -0.088 RESID 575 (K): C 178.520 178.520 179.104 -0.584 RESID 575 (K): CA 59.950 59.950 59.476 0.474 RESID 575 (K): CB 33.060 33.060 32.386 0.673 RESID 575 (K): H 7.170 7.170 7.243 -0.073 RESID 576 (I): N 119.180 119.180 119.113 0.067 RESID 576 (I): HA 3.320 3.320 3.711 -0.391 RESID 576 (I): C 177.820 177.820 178.160 -0.340 RESID 576 (I): CA 64.530 64.530 63.845 0.685 RESID 576 (I): CB 36.250 36.250 36.853 -0.603 RESID 576 (I): H 8.300 8.300 8.482 -0.182 RESID 577 (Q): N 118.000 118.000 118.435 -0.435 RESID 577 (Q): HA 3.670 3.670 3.780 -0.110 RESID 577 (Q): C 179.250 179.250 178.485 0.765 RESID 577 (Q): CA 59.120 59.120 59.281 -0.161 RESID 577 (Q): CB 27.840 27.840 28.271 -0.431 RESID 577 (Q): H 8.180 8.180 7.707 0.473 RESID 578 (T): N 118.670 118.670 116.555 2.115 RESID 578 (T): HA 3.760 3.760 3.938 -0.178 RESID 578 (T): C 176.060 176.060 176.562 -0.502 RESID 578 (T): CA 66.890 66.890 67.051 -0.161 RESID 578 (T): CB 68.030 68.030 68.549 -0.519 RESID 578 (T): H 7.780 7.780 7.562 0.218 RESID 579 (L): N 120.680 120.680 120.787 -0.107 RESID 579 (L): HA 3.850 3.850 3.972 -0.122 RESID 579 (L): C 179.590 179.590 178.902 0.688 RESID 579 (L): CA 57.650 57.650 57.691 -0.041 RESID 579 (L): CB 40.980 40.980 41.194 -0.214 RESID 579 (L): H 7.620 7.620 7.306 0.314 RESID 580 (I): N 122.880 122.880 120.269 2.611 RESID 580 (I): HA 4.030 4.030 3.924 0.106 RESID 580 (I): C 180.260 180.260 179.123 1.137 RESID 580 (I): CA 64.730 64.730 64.836 -0.106 RESID 580 (I): CB 38.310 38.310 37.687 0.623 RESID 580 (I): H 8.540 8.540 7.613 0.927 RESID 581 (A): N 124.510 124.510 123.083 1.427 RESID 581 (A): HA 3.970 3.970 4.033 -0.063 RESID 581 (A): C 179.000 179.000 178.734 0.266 RESID 581 (A): CA 54.840 54.840 54.778 0.062 RESID 581 (A): CB 17.500 17.500 18.285 -0.785 RESID 581 (A): H 8.120 8.120 8.112 0.008 RESID 582 (A): N 116.250 116.250 118.154 -1.904 RESID 582 (A): HA 4.140 4.140 4.133 0.007 RESID 582 (A): C 177.040 177.040 177.610 -0.570 RESID 582 (A): CA 52.180 52.180 51.717 0.463 RESID 582 (A): CB 19.860 19.860 19.194 0.666 RESID 582 (A): H 7.470 7.470 7.433 0.037 RESID 583 (G): N 104.540 104.540 106.344 -1.804 RESID 583 (G): C 174.180 174.180 175.088 -0.908 RESID 583 (G): CA 44.790 44.790 45.873 -1.083 RESID 583 (G): H 7.600 7.600 7.722 -0.122 RESID 584 (I): N 118.630 118.630 117.907 0.723 RESID 584 (I): HA 3.760 3.760 4.035 -0.275 RESID 584 (I): C 175.660 175.660 175.538 0.122 RESID 584 (I): CA 61.550 61.550 62.436 -0.886 RESID 584 (I): CB 37.610 37.610 38.701 -1.091 RESID 584 (I): H 7.590 7.590 7.758 -0.168 RESID 585 (I): N 116.360 116.360 119.404 -3.044 RESID 585 (I): HA 4.170 4.170 4.323 -0.153 RESID 585 (I): C 174.370 174.370 174.440 -0.070 RESID 585 (I): CA 59.480 59.480 60.225 -0.745 RESID 585 (I): CB 39.630 39.630 40.962 -1.332 RESID 585 (I): H 6.490 6.490 7.326 -0.836 RESID 586 (R): N 125.450 125.450 124.414 1.036 RESID 586 (R): HA 4.380 4.380 4.742 -0.362 RESID 586 (R): C 175.720 175.720 175.152 0.568 RESID 586 (R): CA 54.920 54.920 55.583 -0.663 RESID 586 (R): CB 31.320 31.320 32.570 -1.250 RESID 586 (R): H 8.500 8.500 8.670 -0.170 RESID 587 (T): N 113.710 113.710 114.092 -0.382 RESID 587 (T): HA 4.300 4.300 4.706 -0.406 RESID 587 (T): C 174.760 174.760 174.689 0.071 RESID 587 (T): CA 61.300 61.300 61.137 0.163 RESID 587 (T): CB 69.720 69.720 70.308 -0.588 RESID 587 (T): H 8.250 8.250 8.409 -0.159 RESID 588 (G): N 110.720 110.720 110.263 0.457 RESID 588 (G): C 172.820 172.820 173.269 -0.449 RESID 588 (G): CA 45.160 45.160 44.540 0.620 RESID 588 (G): H 8.230 8.230 8.567 -0.337 N HA C CA CB H RESID 521 (G): -0.862 ----- 0.451 0.257 ----- 0.024 RESID 522 (T): 0.022 -0.202 -0.147 0.349 -0.209 -0.025 RESID 523 (S): 0.340 -0.689 -0.007 -0.299 0.440 -0.272 RESID 524 (N): ----- -0.692 0.926 -0.314 0.720 ----- RESID 525 (E): 3.405 -0.204 1.315 0.422 -0.713 0.564 RESID 526 (T): 7.762 0.514 -0.507 -2.683 0.938 0.226 RESID 527 (P): ----- -0.071 ----- -0.166 -0.082 ----- RESID 528 (E): 0.703 -0.040 -0.056 -0.039 0.012 0.661 RESID 529 (E): 2.217 -0.133 1.146 -0.441 -0.087 -0.839 RESID 530 (T): 1.075 -0.263 -0.116 -0.750 -0.176 0.568 RESID 531 (Y): -0.245 -0.152 -0.838 -0.785 -0.294 0.305 RESID 532 (Q): -1.254 -0.269 0.328 -0.304 -0.258 -0.062 RESID 533 (R): -1.586 -0.080 -0.107 0.188 -0.233 -0.173 RESID 534 (A): 0.641 -0.094 -1.223 -0.058 0.568 0.344 RESID 535 (M): -2.914 -0.058 -0.516 -2.046 -0.694 -0.313 RESID 536 (K): 0.439 -0.223 0.092 -0.168 -0.310 -0.114 RESID 537 (D): 1.531 -0.069 -0.543 -0.103 0.543 -0.016 RESID 538 (P): ----- -0.102 ----- -0.193 0.055 ----- RESID 539 (E): 0.946 -0.037 0.164 -0.391 0.394 -0.288 RESID 540 (V): 0.038 -0.299 0.154 -0.802 -0.095 -0.125 RESID 541 (A): -0.711 -0.134 0.494 0.342 -0.462 0.851 RESID 542 (A): -3.725 -0.088 1.330 0.101 -0.637 -0.261 RESID 543 (I): 2.397 -0.020 -0.335 0.512 -0.027 -0.041 RESID 544 (M): -1.251 -0.010 0.885 -2.054 -2.135 0.178 RESID 545 (Q): -1.605 -0.233 -0.235 -0.668 -0.373 -0.111 RESID 546 (D): 5.042 0.218 -0.536 -2.855 1.116 -1.108 RESID 547 (P): ----- -0.181 ----- 0.789 -0.106 ----- RESID 548 (V): 0.882 -0.098 1.392 -0.614 -0.077 0.138 RESID 549 (M): 1.585 0.320 0.685 -3.899 -3.312 -0.379 RESID 550 (Q): -1.833 -0.215 0.523 -0.035 -0.812 0.428 RESID 551 (S): -1.813 -0.013 0.077 -0.958 -0.590 -0.024 RESID 552 (I): 0.750 -0.367 -0.400 0.564 0.218 0.063 RESID 553 (L): -0.007 -0.061 0.430 -0.140 -0.605 0.470 RESID 554 (Q): -0.027 0.102 -0.008 -0.632 -0.617 -0.099 RESID 555 (Q): 1.027 -0.083 -0.093 -0.051 0.210 -0.013 RESID 556 (A): -0.892 -0.228 -1.146 -1.252 0.064 0.286 RESID 557 (Q): -2.416 -0.086 -1.341 -0.480 -0.110 -0.237 RESID 558 (Q): -1.664 0.036 -0.537 -1.066 -0.498 -0.298 RESID 559 (N): -0.554 -0.146 -0.824 -0.912 -2.379 -0.197 RESID 560 (P): ----- -0.308 ----- 0.491 -0.566 ----- RESID 561 (A): -0.783 -0.046 0.510 -0.369 -0.180 -0.201 RESID 562 (A): -0.855 -0.254 0.474 -1.014 -0.290 0.363 RESID 563 (L): 0.547 -0.267 -0.661 0.743 1.103 -0.277 RESID 564 (Q): -4.822 -0.129 0.238 -0.427 -0.430 -0.430 RESID 565 (E): -0.727 -0.081 -0.096 -0.695 -0.074 -0.423 RESID 566 (H): -1.100 0.012 0.404 -0.210 1.601 -0.098 RESID 567 (M): -2.105 -0.492 -2.300 -0.481 0.251 -0.137 RESID 568 (K): -0.597 -0.112 -0.584 -0.065 -0.096 -0.288 RESID 569 (N): 1.699 0.200 -1.472 -1.979 -0.832 -0.003 RESID 570 (P): ----- -0.108 ----- -0.576 0.105 ----- RESID 571 (E): -1.665 -0.083 -0.147 -0.544 -0.174 -0.338 RESID 572 (V): -0.869 -0.150 -0.233 -0.927 0.751 -0.429 RESID 573 (F): -1.355 -0.147 -0.271 -0.021 -0.109 0.104 RESID 574 (K): -1.583 -0.016 0.004 -0.145 -0.066 0.005 RESID 575 (K): -0.284 -0.088 -0.584 0.474 0.673 -0.073 RESID 576 (I): 0.067 -0.391 -0.340 0.685 -0.603 -0.182 RESID 577 (Q): -0.435 -0.110 0.765 -0.161 -0.431 0.473 RESID 578 (T): 2.115 -0.178 -0.502 -0.161 -0.519 0.218 RESID 579 (L): -0.107 -0.122 0.688 -0.041 -0.214 0.314 RESID 580 (I): 2.611 0.106 1.137 -0.106 0.623 0.927 RESID 581 (A): 1.427 -0.063 0.266 0.062 -0.785 0.008 RESID 582 (A): -1.904 0.007 -0.570 0.463 0.666 0.037 RESID 583 (G): -1.804 ----- -0.908 -1.083 ----- -0.122 RESID 584 (I): 0.723 -0.275 0.122 -0.886 -1.091 -0.168 RESID 585 (I): -3.044 -0.153 -0.070 -0.745 -1.332 -0.836 RESID 586 (R): 1.036 -0.362 0.568 -0.663 -1.250 -0.170 RESID 587 (T): -0.382 -0.406 0.071 0.163 -0.588 -0.159 RESID 588 (G): 0.457 ----- -0.449 0.620 ----- -0.337 DATA CS_STAT_INFO N RMS: 1.970 ppm Count: 62 Average Difference: 0.102 +/- 1.983 ppm DATA CS_STAT_INFO HA RMS: 0.225 ppm Count: 72 Average Difference: 0.118 +/- 0.193 ppm DATA CS_STAT_INFO C RMS: 0.709 ppm Count: 63 Average Difference: 0.049 +/- 0.713 ppm DATA CS_STAT_INFO CA RMS: 0.947 ppm Count: 69 Average Difference: 0.423 +/- 0.853 ppm DATA CS_STAT_INFO CB RMS: 0.806 ppm Count: 66 Average Difference: 0.228 +/- 0.779 ppm DATA CS_STAT_INFO HN RMS: 0.370 ppm Count: 62 Average Difference: 0.034 +/- 0.371 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 520 (P): HA 4.230 4.230 4.607 -0.377 RESID 520 (P): CA 63.250 63.250 63.081 0.168 RESID 520 (P): CB 31.960 31.960 32.802 -0.842 RESID 521 (G): N 109.400 109.400 109.000 0.400 RESID 521 (G): C 174.300 174.300 172.809 1.491 RESID 521 (G): CA 45.180 45.180 44.494 0.686 RESID 521 (G): H 8.490 8.490 9.107 -0.617 RESID 522 (T): N 112.480 112.480 111.639 0.841 RESID 522 (T): HA 4.300 4.300 4.625 -0.325 RESID 522 (T): C 174.690 174.690 173.218 1.472 RESID 522 (T): CA 61.240 61.240 61.484 -0.244 RESID 522 (T): CB 69.960 69.960 70.427 -0.467 RESID 522 (T): H 7.860 7.860 8.052 -0.192 RESID 523 (S): N 117.450 117.450 115.609 1.841 RESID 523 (S): HA 3.890 3.890 4.591 -0.701 RESID 523 (S): C 173.320 173.320 173.051 0.269 RESID 523 (S): CA 58.460 58.460 57.717 0.743 RESID 523 (S): CB 63.690 63.690 64.947 -1.256 RESID 523 (S): H 8.300 8.300 8.408 -0.108 RESID 524 (N): HA 4.350 4.350 4.722 -0.372 RESID 524 (N): C 174.670 174.670 174.080 0.590 RESID 524 (N): CA 53.060 53.060 53.669 -0.609 RESID 524 (N): CB 38.710 38.710 37.642 1.068 RESID 525 (E): N 120.970 120.970 124.209 -3.239 RESID 525 (E): HA 4.340 4.340 4.448 -0.108 RESID 525 (E): C 176.900 176.900 174.784 2.116 RESID 525 (E): CA 56.040 56.040 55.840 0.200 RESID 525 (E): CB 31.070 31.070 32.254 -1.184 RESID 525 (E): H 7.970 7.970 7.929 0.041 RESID 526 (T): N 116.960 116.960 114.241 2.719 RESID 526 (T): HA 4.540 4.540 4.051 0.489 RESID 526 (T): C 173.410 173.410 174.233 -0.823 RESID 526 (T): CA 60.080 60.080 63.243 -3.163 RESID 526 (T): CB 68.500 68.500 66.490 2.010 RESID 526 (T): H 8.630 8.630 8.533 0.097 RESID 527 (P): HA 4.190 4.190 4.194 -0.004 RESID 527 (P): CA 65.110 65.110 65.363 -0.253 RESID 527 (P): CB 31.580 31.580 31.733 -0.153 RESID 528 (E): N 118.610 118.610 117.454 1.156 RESID 528 (E): HA 3.980 3.980 4.037 -0.057 RESID 528 (E): C 178.550 178.550 178.456 0.094 RESID 528 (E): CA 59.580 59.580 59.482 0.098 RESID 528 (E): CB 28.990 28.990 29.207 -0.217 RESID 528 (E): H 8.550 8.550 8.885 -0.335 RESID 529 (E): N 121.090 121.090 118.483 2.607 RESID 529 (E): HA 3.930 3.930 4.095 -0.165 RESID 529 (E): C 179.470 179.470 178.573 0.897 RESID 529 (E): CA 58.950 58.950 59.759 -0.809 RESID 529 (E): CB 29.480 29.480 29.481 -0.001 RESID 529 (E): H 7.870 7.870 8.199 -0.329 RESID 530 (T): N 118.050 118.050 116.567 1.483 RESID 530 (T): HA 3.750 3.750 4.032 -0.282 RESID 530 (T): C 175.770 175.770 176.076 -0.306 RESID 530 (T): CA 66.320 66.320 66.942 -0.622 RESID 530 (T): CB 68.430 68.430 68.422 0.008 RESID 530 (T): H 8.390 8.390 7.391 0.999 RESID 531 (Y): N 122.280 122.280 122.619 -0.339 RESID 531 (Y): HA 3.820 3.820 3.952 -0.132 RESID 531 (Y): C 176.420 176.420 177.439 -1.019 RESID 531 (Y): CA 61.440 61.440 62.394 -0.954 RESID 531 (Y): CB 38.110 38.110 38.344 -0.235 RESID 531 (Y): H 8.050 8.050 7.870 0.180 RESID 532 (Q): N 116.250 116.250 117.597 -1.347 RESID 532 (Q): HA 3.690 3.690 3.910 -0.220 RESID 532 (Q): C 178.800 178.800 178.333 0.467 RESID 532 (Q): CA 58.620 58.620 59.033 -0.413 RESID 532 (Q): CB 28.060 28.060 28.520 -0.460 RESID 532 (Q): H 8.010 8.010 7.936 0.074 RESID 533 (R): N 118.730 118.730 119.808 -1.078 RESID 533 (R): HA 3.920 3.920 3.990 -0.070 RESID 533 (R): C 179.030 179.030 178.872 0.158 RESID 533 (R): CA 59.140 59.140 59.119 0.021 RESID 533 (R): CB 29.800 29.800 30.192 -0.392 RESID 533 (R): H 7.800 7.800 7.875 -0.075 RESID 534 (A): N 123.500 123.500 121.803 1.697 RESID 534 (A): HA 3.960 3.960 3.946 0.014 RESID 534 (A): C 178.860 178.860 179.623 -0.763 RESID 534 (A): CA 54.670 54.670 54.853 -0.183 RESID 534 (A): CB 18.730 18.730 18.321 0.409 RESID 534 (A): H 8.210 8.210 7.878 0.332 RESID 535 (M): N 111.910 111.910 114.731 -2.821 RESID 535 (M): HA 4.020 4.020 4.103 -0.083 RESID 535 (M): C 176.890 176.890 177.430 -0.540 RESID 535 (M): CA 55.200 55.200 56.917 -1.717 RESID 535 (M): CB 31.110 31.110 31.642 -0.532 RESID 535 (M): H 7.480 7.480 7.706 -0.226 RESID 536 (K): N 116.840 116.840 116.673 0.167 RESID 536 (K): HA 3.990 3.990 4.191 -0.201 RESID 536 (K): C 176.690 176.690 176.584 0.106 RESID 536 (K): CA 56.590 56.590 56.936 -0.346 RESID 536 (K): CB 32.340 32.340 32.590 -0.250 RESID 536 (K): H 7.180 7.180 7.283 -0.103 RESID 537 (D): N 122.680 122.680 121.143 1.537 RESID 537 (D): HA 4.800 4.800 4.878 -0.078 RESID 537 (D): C 174.720 174.720 175.244 -0.524 RESID 537 (D): CA 51.090 51.090 50.998 0.092 RESID 537 (D): CB 41.970 41.970 41.316 0.654 RESID 537 (D): H 7.530 7.530 7.599 -0.069 RESID 538 (P): HA 4.140 4.140 4.225 -0.085 RESID 538 (P): CA 64.750 64.750 64.914 -0.164 RESID 538 (P): CB 32.120 32.120 32.080 0.040 RESID 539 (E): N 118.590 118.590 117.843 0.747 RESID 539 (E): HA 4.010 4.010 4.061 -0.051 RESID 539 (E): C 179.010 179.010 178.924 0.086 RESID 539 (E): CA 58.850 58.850 59.083 -0.233 RESID 539 (E): CB 29.340 29.340 29.284 0.056 RESID 539 (E): H 8.200 8.200 7.907 0.293 RESID 540 (V): N 120.690 120.690 120.430 0.260 RESID 540 (V): HA 3.230 3.230 3.506 -0.276 RESID 540 (V): C 177.740 177.740 177.655 0.085 RESID 540 (V): CA 66.090 66.090 66.336 -0.246 RESID 540 (V): CB 31.350 31.350 31.436 -0.085 RESID 540 (V): H 7.350 7.350 7.598 -0.248 RESID 541 (A): N 121.460 121.460 122.239 -0.779 RESID 541 (A): HA 3.770 3.770 3.931 -0.161 RESID 541 (A): C 179.660 179.660 179.267 0.393 RESID 541 (A): CA 55.390 55.390 54.979 0.411 RESID 541 (A): CB 17.710 17.710 18.256 -0.546 RESID 541 (A): H 8.430 8.430 7.525 0.905 RESID 542 (A): N 117.000 117.000 121.224 -4.224 RESID 542 (A): HA 3.940 3.940 4.108 -0.168 RESID 542 (A): C 180.880 180.880 179.144 1.736 RESID 542 (A): CA 54.700 54.700 54.654 0.046 RESID 542 (A): CB 17.950 17.950 18.299 -0.348 RESID 542 (A): H 7.380 7.380 7.597 -0.217 RESID 543 (I): N 119.750 119.750 118.091 1.659 RESID 543 (I): HA 3.690 3.690 3.789 -0.099 RESID 543 (I): C 177.450 177.450 178.533 -1.083 RESID 543 (I): CA 64.960 64.960 64.414 0.546 RESID 543 (I): CB 38.280 38.280 38.227 0.052 RESID 543 (I): H 7.380 7.380 7.424 -0.044 RESID 544 (M): N 113.830 113.830 117.552 -3.722 RESID 544 (M): HA 4.140 4.140 4.124 0.016 RESID 544 (M): C 177.680 177.680 177.923 -0.243 RESID 544 (M): CA 55.660 55.660 58.629 -2.969 RESID 544 (M): CB 30.690 30.690 32.647 -1.957 RESID 544 (M): H 7.870 7.870 7.711 0.159 RESID 545 (Q): N 115.210 115.210 115.778 -0.568 RESID 545 (Q): HA 4.080 4.080 4.314 -0.234 RESID 545 (Q): C 175.170 175.170 175.605 -0.435 RESID 545 (Q): CA 55.440 55.440 56.105 -0.665 RESID 545 (Q): CB 28.990 28.990 29.387 -0.397 RESID 545 (Q): H 7.340 7.340 7.449 -0.109 RESID 546 (D): N 123.270 123.270 119.141 4.129 RESID 546 (D): HA 4.720 4.720 5.023 -0.303 RESID 546 (D): C 175.220 175.220 174.915 0.305 RESID 546 (D): CA 51.340 51.340 50.645 0.695 RESID 546 (D): CB 42.380 42.380 43.004 -0.624 RESID 546 (D): H 7.320 7.320 7.892 -0.572 RESID 547 (P): HA 4.120 4.120 4.386 -0.266 RESID 547 (P): CA 64.920 64.920 63.916 1.004 RESID 547 (P): CB 32.260 32.260 32.712 -0.452 RESID 548 (V): N 119.870 119.870 119.285 0.585 RESID 548 (V): HA 3.580 3.580 3.719 -0.139 RESID 548 (V): C 179.010 179.010 177.961 1.049 RESID 548 (V): CA 66.000 66.000 66.670 -0.670 RESID 548 (V): CB 31.110 31.110 31.164 -0.054 RESID 548 (V): H 8.000 8.000 7.955 0.045 RESID 549 (M): N 118.270 118.270 116.932 1.338 RESID 549 (M): HA 4.340 4.340 3.962 0.378 RESID 549 (M): C 178.830 178.830 178.204 0.626 RESID 549 (M): CA 55.140 55.140 58.873 -3.732 RESID 549 (M): CB 28.840 28.840 32.077 -3.236 RESID 549 (M): H 7.250 7.250 7.884 -0.634 RESID 550 (Q): N 118.190 118.190 119.763 -1.573 RESID 550 (Q): HA 3.740 3.740 3.929 -0.189 RESID 550 (Q): C 178.840 178.840 178.108 0.732 RESID 550 (Q): CA 59.420 59.420 59.526 -0.106 RESID 550 (Q): CB 27.660 27.660 28.632 -0.972 RESID 550 (Q): H 8.310 8.310 8.359 -0.049 RESID 551 (S): N 114.010 114.010 115.720 -1.710 RESID 551 (S): HA 4.140 4.140 4.164 -0.024 RESID 551 (S): C 176.840 176.840 176.845 -0.005 RESID 551 (S): CA 61.330 61.330 61.627 -0.297 RESID 551 (S): CB 62.450 62.450 62.981 -0.531 RESID 551 (S): H 7.570 7.570 7.749 -0.179 RESID 552 (I): N 123.490 123.490 123.550 -0.060 RESID 552 (I): HA 3.280 3.280 3.764 -0.484 RESID 552 (I): C 177.630 177.630 178.258 -0.628 RESID 552 (I): CA 65.680 65.680 64.735 0.945 RESID 552 (I): CB 37.720 37.720 37.405 0.315 RESID 552 (I): H 7.600 7.600 7.430 0.170 RESID 553 (L): N 119.520 119.520 119.656 -0.136 RESID 553 (L): HA 3.750 3.750 3.817 -0.067 RESID 553 (L): C 179.440 179.440 179.341 0.099 RESID 553 (L): CA 57.950 57.950 58.026 -0.076 RESID 553 (L): CB 40.700 40.700 41.264 -0.564 RESID 553 (L): H 8.330 8.330 7.789 0.541 RESID 554 (Q): N 118.590 118.590 117.469 1.121 RESID 554 (Q): HA 3.920 3.920 3.917 0.003 RESID 554 (Q): C 178.560 178.560 178.887 -0.327 RESID 554 (Q): CA 58.660 58.660 58.934 -0.273 RESID 554 (Q): CB 28.060 28.060 28.117 -0.057 RESID 554 (Q): H 7.800 7.800 7.805 -0.005 RESID 555 (Q): N 119.520 119.520 118.980 0.540 RESID 555 (Q): HA 3.930 3.930 4.235 -0.305 RESID 555 (Q): C 178.400 178.400 178.576 -0.176 RESID 555 (Q): CA 58.530 58.530 58.687 -0.157 RESID 555 (Q): CB 28.790 28.790 28.565 0.225 RESID 555 (Q): H 7.990 7.990 8.118 -0.128 RESID 556 (A): N 120.730 120.730 121.134 -0.404 RESID 556 (A): HA 4.110 4.110 4.375 -0.265 RESID 556 (A): C 178.310 178.310 179.604 -1.294 RESID 556 (A): CA 53.500 53.500 54.588 -1.088 RESID 556 (A): CB 18.370 18.370 18.345 0.025 RESID 556 (A): H 8.310 8.310 8.048 0.262 RESID 557 (Q): N 115.600 115.600 117.885 -2.285 RESID 557 (Q): HA 3.960 3.960 4.070 -0.110 RESID 557 (Q): C 177.260 177.260 178.589 -1.329 RESID 557 (Q): CA 57.920 57.920 58.212 -0.292 RESID 557 (Q): CB 28.480 28.480 28.512 -0.032 RESID 557 (Q): H 7.530 7.530 7.758 -0.228 RESID 558 (Q): N 115.310 115.310 117.379 -2.069 RESID 558 (Q): HA 4.180 4.180 4.141 0.039 RESID 558 (Q): C 176.030 176.030 176.506 -0.476 RESID 558 (Q): CA 56.550 56.550 57.626 -1.076 RESID 558 (Q): CB 29.320 29.320 29.808 -0.488 RESID 558 (Q): H 7.350 7.350 7.694 -0.344 RESID 559 (N): N 114.850 114.850 114.962 -0.112 RESID 559 (N): HA 4.950 4.950 5.080 -0.130 RESID 559 (N): C 172.420 172.420 173.227 -0.807 RESID 559 (N): CA 50.430 50.430 51.632 -1.202 RESID 559 (N): CB 38.880 38.880 41.221 -2.341 RESID 559 (N): H 7.900 7.900 8.117 -0.217 RESID 560 (P): HA 4.330 4.330 4.624 -0.294 RESID 560 (P): CA 65.000 65.000 64.679 0.321 RESID 560 (P): CB 31.680 31.680 32.257 -0.577 RESID 561 (A): N 119.920 119.920 120.295 -0.375 RESID 561 (A): HA 4.130 4.130 4.177 -0.047 RESID 561 (A): C 179.510 179.510 179.009 0.501 RESID 561 (A): CA 54.050 54.050 54.308 -0.258 RESID 561 (A): CB 18.050 18.050 18.199 -0.149 RESID 561 (A): H 7.850 7.850 7.688 0.162 RESID 562 (A): N 120.790 120.790 121.606 -0.816 RESID 562 (A): HA 4.020 4.020 4.146 -0.126 RESID 562 (A): C 179.570 179.570 179.922 -0.352 RESID 562 (A): CA 54.120 54.120 55.356 -1.236 RESID 562 (A): CB 18.200 18.200 18.360 -0.160 RESID 562 (A): H 7.980 7.980 7.730 0.250 RESID 563 (L): N 116.420 116.420 116.890 -0.470 RESID 563 (L): HA 3.980 3.980 4.370 -0.390 RESID 563 (L): C 178.220 178.220 178.802 -0.582 RESID 563 (L): CA 57.640 57.640 56.664 0.975 RESID 563 (L): CB 41.690 41.690 40.447 1.242 RESID 563 (L): H 7.510 7.510 7.878 -0.368 RESID 564 (Q): N 115.510 115.510 119.770 -4.260 RESID 564 (Q): HA 3.860 3.860 3.943 -0.083 RESID 564 (Q): C 178.300 178.300 178.496 -0.196 RESID 564 (Q): CA 58.720 58.720 59.383 -0.663 RESID 564 (Q): CB 28.020 28.020 28.486 -0.466 RESID 564 (Q): H 7.510 7.510 7.981 -0.471 RESID 565 (E): N 117.680 117.680 118.084 -0.404 RESID 565 (E): HA 3.900 3.900 3.968 -0.068 RESID 565 (E): C 179.070 179.070 179.232 -0.162 RESID 565 (E): CA 58.380 58.380 58.853 -0.473 RESID 565 (E): CB 28.990 28.990 29.066 -0.076 RESID 565 (E): H 7.440 7.440 7.825 -0.385 RESID 566 (H): N 118.220 118.220 119.511 -1.291 RESID 566 (H): HA 4.380 4.380 4.382 -0.002 RESID 566 (H): C 177.280 177.280 177.855 -0.575 RESID 566 (H): CA 58.860 58.860 59.195 -0.335 RESID 566 (H): CB 31.440 31.440 29.817 1.623 RESID 566 (H): H 7.420 7.420 7.526 -0.106 RESID 567 (M): N 115.200 115.200 118.488 -3.288 RESID 567 (M): HA 3.840 3.840 4.379 -0.539 RESID 567 (M): C 175.260 175.260 177.346 -2.086 RESID 567 (M): CA 57.840 57.840 58.681 -0.841 RESID 567 (M): CB 33.080 33.080 32.790 0.290 RESID 567 (M): H 7.710 7.710 7.994 -0.284 RESID 568 (K): N 116.040 116.040 116.043 -0.003 RESID 568 (K): HA 3.960 3.960 4.098 -0.138 RESID 568 (K): C 176.220 176.220 176.788 -0.568 RESID 568 (K): CA 57.390 57.390 57.479 -0.089 RESID 568 (K): CB 32.220 32.220 32.465 -0.245 RESID 568 (K): H 7.140 7.140 7.596 -0.456 RESID 569 (N): N 119.600 119.600 117.889 1.711 RESID 569 (N): HA 5.020 5.020 4.833 0.187 RESID 569 (N): C 173.920 173.920 175.094 -1.174 RESID 569 (N): CA 49.950 49.950 51.480 -1.530 RESID 569 (N): CB 39.000 39.000 39.670 -0.670 RESID 569 (N): H 7.480 7.480 7.421 0.059 RESID 570 (P): HA 4.260 4.260 4.310 -0.050 RESID 570 (P): CA 65.110 65.110 65.640 -0.530 RESID 570 (P): CB 32.270 32.270 32.024 0.246 RESID 571 (E): N 116.870 116.870 120.105 -3.235 RESID 571 (E): HA 4.070 4.070 4.176 -0.106 RESID 571 (E): C 178.830 178.830 178.788 0.042 RESID 571 (E): CA 58.880 58.880 59.560 -0.680 RESID 571 (E): CB 29.430 29.430 29.380 0.050 RESID 571 (E): H 7.960 7.960 8.777 -0.817 RESID 572 (V): N 118.290 118.290 119.482 -1.192 RESID 572 (V): HA 3.660 3.660 3.787 -0.127 RESID 572 (V): C 177.620 177.620 177.781 -0.161 RESID 572 (V): CA 65.100 65.100 65.783 -0.683 RESID 572 (V): CB 32.210 32.210 31.675 0.535 RESID 572 (V): H 7.330 7.330 7.851 -0.521 RESID 573 (F): N 121.090 121.090 121.602 -0.512 RESID 573 (F): HA 3.890 3.890 4.042 -0.152 RESID 573 (F): C 176.760 176.760 176.866 -0.106 RESID 573 (F): CA 62.230 62.230 62.241 -0.011 RESID 573 (F): CB 38.620 38.620 38.904 -0.284 RESID 573 (F): H 8.700 8.700 8.485 0.215 RESID 574 (K): N 116.910 116.910 118.680 -1.770 RESID 574 (K): HA 3.790 3.790 3.817 -0.027 RESID 574 (K): C 178.980 178.980 179.039 -0.059 RESID 574 (K): CA 59.480 59.480 59.612 -0.132 RESID 574 (K): CB 32.200 32.200 32.293 -0.093 RESID 574 (K): H 7.800 7.800 7.814 -0.014 RESID 575 (K): N 119.120 119.120 119.570 -0.450 RESID 575 (K): HA 3.910 3.910 4.004 -0.094 RESID 575 (K): C 178.520 178.520 179.118 -0.598 RESID 575 (K): CA 59.950 59.950 59.396 0.554 RESID 575 (K): CB 33.060 33.060 32.448 0.612 RESID 575 (K): H 7.170 7.170 7.253 -0.083 RESID 576 (I): N 119.180 119.180 119.307 -0.127 RESID 576 (I): HA 3.320 3.320 3.747 -0.427 RESID 576 (I): C 177.820 177.820 178.515 -0.695 RESID 576 (I): CA 64.530 64.530 64.302 0.228 RESID 576 (I): CB 36.250 36.250 37.098 -0.848 RESID 576 (I): H 8.300 8.300 8.506 -0.206 RESID 577 (Q): N 118.000 118.000 118.203 -0.203 RESID 577 (Q): HA 3.670 3.670 3.779 -0.109 RESID 577 (Q): C 179.250 179.250 178.318 0.932 RESID 577 (Q): CA 59.120 59.120 59.377 -0.257 RESID 577 (Q): CB 27.840 27.840 28.227 -0.387 RESID 577 (Q): H 8.180 8.180 7.788 0.392 RESID 578 (T): N 118.670 118.670 117.548 1.122 RESID 578 (T): HA 3.760 3.760 3.886 -0.126 RESID 578 (T): C 176.060 176.060 176.380 -0.320 RESID 578 (T): CA 66.890 66.890 67.574 -0.684 RESID 578 (T): CB 68.030 68.030 68.454 -0.424 RESID 578 (T): H 7.780 7.780 7.575 0.205 RESID 579 (L): N 120.680 120.680 120.502 0.178 RESID 579 (L): HA 3.850 3.850 3.976 -0.126 RESID 579 (L): C 179.590 179.590 178.449 1.141 RESID 579 (L): CA 57.650 57.650 57.677 -0.027 RESID 579 (L): CB 40.980 40.980 41.374 -0.394 RESID 579 (L): H 7.620 7.620 7.344 0.276 RESID 580 (I): N 122.880 122.880 120.307 2.573 RESID 580 (I): HA 4.030 4.030 3.690 0.340 RESID 580 (I): C 180.260 180.260 178.925 1.335 RESID 580 (I): CA 64.730 64.730 65.103 -0.373 RESID 580 (I): CB 38.310 38.310 37.621 0.689 RESID 580 (I): H 8.540 8.540 7.513 1.027 RESID 581 (A): N 124.510 124.510 123.021 1.489 RESID 581 (A): HA 3.970 3.970 4.033 -0.063 RESID 581 (A): C 179.000 179.000 178.438 0.562 RESID 581 (A): CA 54.840 54.840 54.685 0.155 RESID 581 (A): CB 17.500 17.500 18.205 -0.705 RESID 581 (A): H 8.120 8.120 8.111 0.009 RESID 582 (A): N 116.250 116.250 118.069 -1.819 RESID 582 (A): HA 4.140 4.140 4.236 -0.096 RESID 582 (A): C 177.040 177.040 177.756 -0.716 RESID 582 (A): CA 52.180 52.180 52.088 0.092 RESID 582 (A): CB 19.860 19.860 19.187 0.673 RESID 582 (A): H 7.470 7.470 7.384 0.086 RESID 583 (G): N 104.540 104.540 106.409 -1.869 RESID 583 (G): C 174.180 174.180 175.369 -1.189 RESID 583 (G): CA 44.790 44.790 45.854 -1.064 RESID 583 (G): H 7.600 7.600 7.675 -0.075 RESID 584 (I): N 118.630 118.630 117.805 0.825 RESID 584 (I): HA 3.760 3.760 4.121 -0.361 RESID 584 (I): C 175.660 175.660 175.759 -0.099 RESID 584 (I): CA 61.550 61.550 62.378 -0.828 RESID 584 (I): CB 37.610 37.610 38.618 -1.008 RESID 584 (I): H 7.590 7.590 7.761 -0.171 RESID 585 (I): N 116.360 116.360 119.861 -3.501 RESID 585 (I): HA 4.170 4.170 4.291 -0.121 RESID 585 (I): C 174.370 174.370 174.447 -0.077 RESID 585 (I): CA 59.480 59.480 60.225 -0.745 RESID 585 (I): CB 39.630 39.630 40.453 -0.823 RESID 585 (I): H 6.490 6.490 7.338 -0.848 RESID 586 (R): N 125.450 125.450 123.187 2.263 RESID 586 (R): HA 4.380 4.380 4.725 -0.345 RESID 586 (R): C 175.720 175.720 175.246 0.474 RESID 586 (R): CA 54.920 54.920 55.533 -0.613 RESID 586 (R): CB 31.320 31.320 32.230 -0.910 RESID 586 (R): H 8.500 8.500 8.611 -0.111 RESID 587 (T): N 113.710 113.710 113.440 0.270 RESID 587 (T): HA 4.300 4.300 4.810 -0.510 RESID 587 (T): C 174.760 174.760 174.719 0.041 RESID 587 (T): CA 61.300 61.300 61.349 -0.049 RESID 587 (T): CB 69.720 69.720 70.621 -0.901 RESID 587 (T): H 8.250 8.250 8.225 0.025 RESID 588 (G): N 110.720 110.720 110.004 0.716 RESID 588 (G): C 172.820 172.820 173.639 -0.819 RESID 588 (G): CA 45.160 45.160 44.793 0.367 RESID 588 (G): H 8.230 8.230 8.834 -0.604 N HA C CA CB H RESID 521 (G): 0.400 ----- 1.491 0.686 ----- -0.617 RESID 522 (T): 0.841 -0.325 1.472 -0.244 -0.467 -0.192 RESID 523 (S): 1.841 -0.701 0.269 0.743 -1.256 -0.108 RESID 524 (N): ----- -0.372 0.590 -0.609 1.068 ----- RESID 525 (E): -3.239 -0.108 2.116 0.200 -1.184 0.041 RESID 526 (T): 2.719 0.489 -0.823 -3.163 2.010 0.097 RESID 527 (P): ----- -0.004 ----- -0.253 -0.153 ----- RESID 528 (E): 1.156 -0.057 0.094 0.098 -0.217 -0.335 RESID 529 (E): 2.607 -0.165 0.897 -0.809 -0.001 -0.329 RESID 530 (T): 1.483 -0.282 -0.306 -0.622 0.008 0.999 RESID 531 (Y): -0.339 -0.132 -1.019 -0.954 -0.235 0.180 RESID 532 (Q): -1.347 -0.220 0.467 -0.413 -0.460 0.074 RESID 533 (R): -1.078 -0.070 0.158 0.021 -0.392 -0.075 RESID 534 (A): 1.697 0.014 -0.763 -0.183 0.409 0.332 RESID 535 (M): -2.821 -0.083 -0.540 -1.717 -0.532 -0.226 RESID 536 (K): 0.167 -0.201 0.106 -0.346 -0.250 -0.103 RESID 537 (D): 1.537 -0.078 -0.524 0.092 0.654 -0.069 RESID 538 (P): ----- -0.085 ----- -0.164 0.040 ----- RESID 539 (E): 0.747 -0.051 0.086 -0.233 0.056 0.293 RESID 540 (V): 0.260 -0.276 0.085 -0.246 -0.085 -0.248 RESID 541 (A): -0.779 -0.161 0.393 0.411 -0.546 0.905 RESID 542 (A): -4.224 -0.168 1.736 0.046 -0.348 -0.217 RESID 543 (I): 1.659 -0.099 -1.083 0.546 0.052 -0.044 RESID 544 (M): -3.722 0.016 -0.243 -2.969 -1.957 0.159 RESID 545 (Q): -0.568 -0.234 -0.435 -0.665 -0.397 -0.109 RESID 546 (D): 4.129 -0.303 0.305 0.695 -0.624 -0.572 RESID 547 (P): ----- -0.266 ----- 1.004 -0.452 ----- RESID 548 (V): 0.585 -0.139 1.049 -0.670 -0.054 0.045 RESID 549 (M): 1.338 0.378 0.626 -3.732 -3.236 -0.634 RESID 550 (Q): -1.573 -0.189 0.732 -0.106 -0.972 -0.049 RESID 551 (S): -1.710 -0.024 -0.005 -0.297 -0.531 -0.179 RESID 552 (I): -0.060 -0.484 -0.628 0.945 0.315 0.170 RESID 553 (L): -0.136 -0.067 0.099 -0.076 -0.564 0.541 RESID 554 (Q): 1.121 0.003 -0.327 -0.273 -0.057 -0.005 RESID 555 (Q): 0.540 -0.305 -0.176 -0.157 0.225 -0.128 RESID 556 (A): -0.404 -0.265 -1.294 -1.088 0.025 0.262 RESID 557 (Q): -2.285 -0.110 -1.329 -0.292 -0.032 -0.228 RESID 558 (Q): -2.069 0.039 -0.476 -1.076 -0.488 -0.344 RESID 559 (N): -0.112 -0.130 -0.807 -1.202 -2.341 -0.217 RESID 560 (P): ----- -0.294 ----- 0.321 -0.577 ----- RESID 561 (A): -0.375 -0.047 0.501 -0.258 -0.149 0.162 RESID 562 (A): -0.816 -0.126 -0.352 -1.236 -0.160 0.250 RESID 563 (L): -0.470 -0.390 -0.582 0.975 1.242 -0.368 RESID 564 (Q): -4.260 -0.083 -0.196 -0.663 -0.466 -0.471 RESID 565 (E): -0.404 -0.068 -0.162 -0.473 -0.076 -0.385 RESID 566 (H): -1.291 -0.002 -0.575 -0.335 1.623 -0.106 RESID 567 (M): -3.288 -0.539 -2.086 -0.841 0.290 -0.284 RESID 568 (K): -0.003 -0.138 -0.568 -0.089 -0.245 -0.456 RESID 569 (N): 1.711 0.187 -1.174 -1.530 -0.670 0.059 RESID 570 (P): ----- -0.050 ----- -0.530 0.246 ----- RESID 571 (E): -3.235 -0.106 0.042 -0.680 0.050 -0.817 RESID 572 (V): -1.192 -0.127 -0.161 -0.683 0.535 -0.521 RESID 573 (F): -0.512 -0.152 -0.106 -0.011 -0.284 0.215 RESID 574 (K): -1.770 -0.027 -0.059 -0.132 -0.093 -0.014 RESID 575 (K): -0.450 -0.094 -0.598 0.554 0.612 -0.083 RESID 576 (I): -0.127 -0.427 -0.695 0.228 -0.848 -0.206 RESID 577 (Q): -0.203 -0.109 0.932 -0.257 -0.387 0.392 RESID 578 (T): 1.122 -0.126 -0.320 -0.684 -0.424 0.205 RESID 579 (L): 0.178 -0.126 1.141 -0.027 -0.394 0.276 RESID 580 (I): 2.573 0.340 1.335 -0.373 0.689 1.027 RESID 581 (A): 1.489 -0.063 0.562 0.155 -0.705 0.009 RESID 582 (A): -1.819 -0.096 -0.716 0.092 0.673 0.086 RESID 583 (G): -1.869 ----- -1.189 -1.064 ----- -0.075 RESID 584 (I): 0.825 -0.361 -0.099 -0.828 -1.008 -0.171 RESID 585 (I): -3.501 -0.121 -0.077 -0.745 -0.823 -0.848 RESID 586 (R): 2.263 -0.345 0.474 -0.613 -0.910 -0.111 RESID 587 (T): 0.270 -0.510 0.041 -0.049 -0.901 0.025 RESID 588 (G): 0.716 ----- -0.819 0.367 ----- -0.604 DATA CS_STAT_INFO N RMS: 1.825 ppm Count: 62 Average Difference: 0.259 +/- 1.821 ppm DATA CS_STAT_INFO HA RMS: 0.259 ppm Count: 72 Average Difference: 0.154 +/- 0.209 ppm DATA CS_STAT_INFO C RMS: 0.798 ppm Count: 63 Average Difference: 0.056 +/- 0.803 ppm DATA CS_STAT_INFO CA RMS: 0.926 ppm Count: 69 Average Difference: 0.381 +/- 0.850 ppm DATA CS_STAT_INFO CB RMS: 0.831 ppm Count: 66 Average Difference: 0.257 +/- 0.796 ppm DATA CS_STAT_INFO HN RMS: 0.375 ppm Count: 62 Average Difference: 0.060 +/- 0.373 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 520 (P): HA 4.230 4.230 4.592 -0.362 RESID 520 (P): CA 63.250 63.250 63.038 0.212 RESID 520 (P): CB 31.960 31.960 32.828 -0.868 RESID 521 (G): N 109.400 109.400 108.672 0.728 RESID 521 (G): C 174.300 174.300 173.192 1.108 RESID 521 (G): CA 45.180 45.180 44.860 0.320 RESID 521 (G): H 8.490 8.490 8.390 0.100 RESID 522 (T): N 112.480 112.480 111.580 0.900 RESID 522 (T): HA 4.300 4.300 4.446 -0.146 RESID 522 (T): C 174.690 174.690 174.611 0.079 RESID 522 (T): CA 61.240 61.240 61.586 -0.346 RESID 522 (T): CB 69.960 69.960 70.077 -0.117 RESID 522 (T): H 7.860 7.860 8.029 -0.169 RESID 523 (S): N 117.450 117.450 119.194 -1.744 RESID 523 (S): HA 3.890 3.890 4.505 -0.615 RESID 523 (S): C 173.320 173.320 173.282 0.038 RESID 523 (S): CA 58.460 58.460 59.187 -0.727 RESID 523 (S): CB 63.690 63.690 63.704 -0.014 RESID 523 (S): H 8.300 8.300 8.865 -0.565 RESID 524 (N): HA 4.350 4.350 4.984 -0.634 RESID 524 (N): C 174.670 174.670 174.285 0.385 RESID 524 (N): CA 53.060 53.060 52.954 0.106 RESID 524 (N): CB 38.710 38.710 40.639 -1.929 RESID 525 (E): N 120.970 120.970 120.035 0.935 RESID 525 (E): HA 4.340 4.340 4.640 -0.300 RESID 525 (E): C 176.900 176.900 175.979 0.921 RESID 525 (E): CA 56.040 56.040 54.931 1.109 RESID 525 (E): CB 31.070 31.070 32.533 -1.463 RESID 525 (E): H 7.970 7.970 8.385 -0.415 RESID 526 (T): N 116.960 116.960 111.711 5.249 RESID 526 (T): HA 4.540 4.540 3.998 0.542 RESID 526 (T): C 173.410 173.410 174.029 -0.619 RESID 526 (T): CA 60.080 60.080 63.102 -3.022 RESID 526 (T): CB 68.500 68.500 66.733 1.767 RESID 526 (T): H 8.630 8.630 8.485 0.145 RESID 527 (P): HA 4.190 4.190 4.018 0.172 RESID 527 (P): CA 65.110 65.110 65.239 -0.129 RESID 527 (P): CB 31.580 31.580 31.547 0.033 RESID 528 (E): N 118.610 118.610 117.546 1.064 RESID 528 (E): HA 3.980 3.980 4.005 -0.025 RESID 528 (E): C 178.550 178.550 178.387 0.163 RESID 528 (E): CA 59.580 59.580 59.339 0.241 RESID 528 (E): CB 28.990 28.990 29.123 -0.133 RESID 528 (E): H 8.550 8.550 8.518 0.032 RESID 529 (E): N 121.090 121.090 118.438 2.652 RESID 529 (E): HA 3.930 3.930 4.060 -0.130 RESID 529 (E): C 179.470 179.470 178.346 1.124 RESID 529 (E): CA 58.950 58.950 59.452 -0.502 RESID 529 (E): CB 29.480 29.480 29.458 0.022 RESID 529 (E): H 7.870 7.870 8.339 -0.469 RESID 530 (T): N 118.050 118.050 116.645 1.405 RESID 530 (T): HA 3.750 3.750 3.926 -0.176 RESID 530 (T): C 175.770 175.770 176.460 -0.690 RESID 530 (T): CA 66.320 66.320 66.688 -0.368 RESID 530 (T): CB 68.430 68.430 68.494 -0.064 RESID 530 (T): H 8.390 8.390 7.116 1.274 RESID 531 (Y): N 122.280 122.280 120.028 2.252 RESID 531 (Y): HA 3.820 3.820 4.105 -0.285 RESID 531 (Y): C 176.420 176.420 178.323 -1.903 RESID 531 (Y): CA 61.440 61.440 60.162 1.278 RESID 531 (Y): CB 38.110 38.110 36.899 1.211 RESID 531 (Y): H 8.050 8.050 7.379 0.671 RESID 532 (Q): N 116.250 116.250 118.108 -1.858 RESID 532 (Q): HA 3.690 3.690 3.937 -0.247 RESID 532 (Q): C 178.800 178.800 178.373 0.427 RESID 532 (Q): CA 58.620 58.620 58.933 -0.313 RESID 532 (Q): CB 28.060 28.060 28.446 -0.386 RESID 532 (Q): H 8.010 8.010 7.778 0.232 RESID 533 (R): N 118.730 118.730 119.771 -1.041 RESID 533 (R): HA 3.920 3.920 4.015 -0.095 RESID 533 (R): C 179.030 179.030 178.950 0.080 RESID 533 (R): CA 59.140 59.140 59.162 -0.022 RESID 533 (R): CB 29.800 29.800 30.186 -0.386 RESID 533 (R): H 7.800 7.800 7.880 -0.080 RESID 534 (A): N 123.500 123.500 122.473 1.027 RESID 534 (A): HA 3.960 3.960 4.116 -0.156 RESID 534 (A): C 178.860 178.860 180.274 -1.414 RESID 534 (A): CA 54.670 54.670 54.913 -0.243 RESID 534 (A): CB 18.730 18.730 18.354 0.376 RESID 534 (A): H 8.210 8.210 7.968 0.242 RESID 535 (M): N 111.910 111.910 114.932 -3.022 RESID 535 (M): HA 4.020 4.020 4.263 -0.243 RESID 535 (M): C 176.890 176.890 177.449 -0.559 RESID 535 (M): CA 55.200 55.200 56.897 -1.697 RESID 535 (M): CB 31.110 31.110 31.711 -0.601 RESID 535 (M): H 7.480 7.480 7.918 -0.438 RESID 536 (K): N 116.840 116.840 116.942 -0.102 RESID 536 (K): HA 3.990 3.990 4.203 -0.213 RESID 536 (K): C 176.690 176.690 176.613 0.077 RESID 536 (K): CA 56.590 56.590 57.059 -0.470 RESID 536 (K): CB 32.340 32.340 32.581 -0.241 RESID 536 (K): H 7.180 7.180 7.332 -0.152 RESID 537 (D): N 122.680 122.680 120.941 1.739 RESID 537 (D): HA 4.800 4.800 4.886 -0.086 RESID 537 (D): C 174.720 174.720 175.398 -0.678 RESID 537 (D): CA 51.090 51.090 51.009 0.081 RESID 537 (D): CB 41.970 41.970 41.318 0.652 RESID 537 (D): H 7.530 7.530 7.724 -0.194 RESID 538 (P): HA 4.140 4.140 4.232 -0.092 RESID 538 (P): CA 64.750 64.750 64.889 -0.140 RESID 538 (P): CB 32.120 32.120 32.120 0.000 RESID 539 (E): N 118.590 118.590 117.921 0.669 RESID 539 (E): HA 4.010 4.010 4.080 -0.070 RESID 539 (E): C 179.010 179.010 178.927 0.083 RESID 539 (E): CA 58.850 58.850 59.064 -0.214 RESID 539 (E): CB 29.340 29.340 29.333 0.007 RESID 539 (E): H 8.200 8.200 7.939 0.261 RESID 540 (V): N 120.690 120.690 120.326 0.364 RESID 540 (V): HA 3.230 3.230 3.586 -0.356 RESID 540 (V): C 177.740 177.740 177.703 0.037 RESID 540 (V): CA 66.090 66.090 66.416 -0.326 RESID 540 (V): CB 31.350 31.350 31.526 -0.176 RESID 540 (V): H 7.350 7.350 7.827 -0.477 RESID 541 (A): N 121.460 121.460 122.436 -0.976 RESID 541 (A): HA 3.770 3.770 3.984 -0.214 RESID 541 (A): C 179.660 179.660 179.313 0.347 RESID 541 (A): CA 55.390 55.390 54.960 0.430 RESID 541 (A): CB 17.710 17.710 18.314 -0.604 RESID 541 (A): H 8.430 8.430 7.552 0.878 RESID 542 (A): N 117.000 117.000 120.864 -3.864 RESID 542 (A): HA 3.940 3.940 4.071 -0.131 RESID 542 (A): C 180.880 180.880 179.688 1.192 RESID 542 (A): CA 54.700 54.700 54.587 0.113 RESID 542 (A): CB 17.950 17.950 18.419 -0.469 RESID 542 (A): H 7.380 7.380 7.575 -0.195 RESID 543 (I): N 119.750 119.750 118.727 1.023 RESID 543 (I): HA 3.690 3.690 3.757 -0.067 RESID 543 (I): C 177.450 177.450 178.131 -0.681 RESID 543 (I): CA 64.960 64.960 64.898 0.062 RESID 543 (I): CB 38.280 38.280 38.181 0.099 RESID 543 (I): H 7.380 7.380 7.428 -0.048 RESID 544 (M): N 113.830 113.830 117.063 -3.233 RESID 544 (M): HA 4.140 4.140 4.092 0.048 RESID 544 (M): C 177.680 177.680 177.858 -0.178 RESID 544 (M): CA 55.660 55.660 57.977 -2.317 RESID 544 (M): CB 30.690 30.690 32.307 -1.617 RESID 544 (M): H 7.870 7.870 7.819 0.051 RESID 545 (Q): N 115.210 115.210 117.075 -1.865 RESID 545 (Q): HA 4.080 4.080 4.111 -0.031 RESID 545 (Q): C 175.170 175.170 175.948 -0.778 RESID 545 (Q): CA 55.440 55.440 56.988 -1.548 RESID 545 (Q): CB 28.990 28.990 28.799 0.191 RESID 545 (Q): H 7.340 7.340 7.660 -0.320 RESID 546 (D): N 123.270 123.270 117.252 6.018 RESID 546 (D): HA 4.720 4.720 4.410 0.310 RESID 546 (D): C 175.220 175.220 174.498 0.722 RESID 546 (D): CA 51.340 51.340 57.197 -5.857 RESID 546 (D): CB 42.380 42.380 38.671 3.709 RESID 546 (D): H 7.320 7.320 8.244 -0.924 RESID 547 (P): HA 4.120 4.120 4.180 -0.060 RESID 547 (P): CA 64.920 64.920 65.906 -0.986 RESID 547 (P): CB 32.260 32.260 31.692 0.567 RESID 548 (V): N 119.870 119.870 117.628 2.242 RESID 548 (V): HA 3.580 3.580 3.724 -0.144 RESID 548 (V): C 179.010 179.010 178.133 0.877 RESID 548 (V): CA 66.000 66.000 66.586 -0.586 RESID 548 (V): CB 31.110 31.110 31.048 0.062 RESID 548 (V): H 8.000 8.000 7.980 0.020 RESID 549 (M): N 118.270 118.270 118.140 0.130 RESID 549 (M): HA 4.340 4.340 3.991 0.349 RESID 549 (M): C 178.830 178.830 178.240 0.590 RESID 549 (M): CA 55.140 55.140 59.068 -3.928 RESID 549 (M): CB 28.840 28.840 32.106 -3.266 RESID 549 (M): H 7.250 7.250 7.655 -0.405 RESID 550 (Q): N 118.190 118.190 120.073 -1.883 RESID 550 (Q): HA 3.740 3.740 3.912 -0.172 RESID 550 (Q): C 178.840 178.840 178.222 0.618 RESID 550 (Q): CA 59.420 59.420 59.559 -0.139 RESID 550 (Q): CB 27.660 27.660 28.661 -1.001 RESID 550 (Q): H 8.310 8.310 7.927 0.383 RESID 551 (S): N 114.010 114.010 115.950 -1.940 RESID 551 (S): HA 4.140 4.140 4.117 0.023 RESID 551 (S): C 176.840 176.840 176.746 0.094 RESID 551 (S): CA 61.330 61.330 62.270 -0.940 RESID 551 (S): CB 62.450 62.450 63.034 -0.584 RESID 551 (S): H 7.570 7.570 7.626 -0.056 RESID 552 (I): N 123.490 123.490 122.513 0.977 RESID 552 (I): HA 3.280 3.280 3.669 -0.389 RESID 552 (I): C 177.630 177.630 178.081 -0.451 RESID 552 (I): CA 65.680 65.680 65.071 0.609 RESID 552 (I): CB 37.720 37.720 37.515 0.205 RESID 552 (I): H 7.600 7.600 7.414 0.186 RESID 553 (L): N 119.520 119.520 119.627 -0.107 RESID 553 (L): HA 3.750 3.750 3.803 -0.053 RESID 553 (L): C 179.440 179.440 178.902 0.538 RESID 553 (L): CA 57.950 57.950 58.327 -0.377 RESID 553 (L): CB 40.700 40.700 41.226 -0.526 RESID 553 (L): H 8.330 8.330 8.053 0.277 RESID 554 (Q): N 118.590 118.590 118.796 -0.206 RESID 554 (Q): HA 3.920 3.920 4.067 -0.147 RESID 554 (Q): C 178.560 178.560 178.756 -0.196 RESID 554 (Q): CA 58.660 58.660 58.930 -0.270 RESID 554 (Q): CB 28.060 28.060 28.687 -0.627 RESID 554 (Q): H 7.800 7.800 7.893 -0.093 RESID 555 (Q): N 119.520 119.520 118.679 0.841 RESID 555 (Q): HA 3.930 3.930 4.038 -0.108 RESID 555 (Q): C 178.400 178.400 178.674 -0.274 RESID 555 (Q): CA 58.530 58.530 58.747 -0.217 RESID 555 (Q): CB 28.790 28.790 28.754 0.036 RESID 555 (Q): H 7.990 7.990 7.928 0.062 RESID 556 (A): N 120.730 120.730 120.694 0.036 RESID 556 (A): HA 4.110 4.110 4.289 -0.179 RESID 556 (A): C 178.310 178.310 179.732 -1.422 RESID 556 (A): CA 53.500 53.500 54.601 -1.101 RESID 556 (A): CB 18.370 18.370 18.364 0.006 RESID 556 (A): H 8.310 8.310 8.151 0.159 RESID 557 (Q): N 115.600 115.600 118.505 -2.905 RESID 557 (Q): HA 3.960 3.960 4.043 -0.083 RESID 557 (Q): C 177.260 177.260 178.468 -1.208 RESID 557 (Q): CA 57.920 57.920 58.290 -0.370 RESID 557 (Q): CB 28.480 28.480 28.720 -0.240 RESID 557 (Q): H 7.530 7.530 7.752 -0.222 RESID 558 (Q): N 115.310 115.310 116.355 -1.045 RESID 558 (Q): HA 4.180 4.180 4.210 -0.030 RESID 558 (Q): C 176.030 176.030 176.134 -0.104 RESID 558 (Q): CA 56.550 56.550 57.421 -0.871 RESID 558 (Q): CB 29.320 29.320 29.906 -0.586 RESID 558 (Q): H 7.350 7.350 7.639 -0.289 RESID 559 (N): N 114.850 114.850 116.086 -1.236 RESID 559 (N): HA 4.950 4.950 5.040 -0.090 RESID 559 (N): C 172.420 172.420 173.559 -1.139 RESID 559 (N): CA 50.430 50.430 51.389 -0.959 RESID 559 (N): CB 38.880 38.880 40.642 -1.762 RESID 559 (N): H 7.900 7.900 7.906 -0.006 RESID 560 (P): HA 4.330 4.330 4.384 -0.054 RESID 560 (P): CA 65.000 65.000 64.918 0.082 RESID 560 (P): CB 31.680 31.680 32.055 -0.375 RESID 561 (A): N 119.920 119.920 121.103 -1.183 RESID 561 (A): HA 4.130 4.130 4.109 0.021 RESID 561 (A): C 179.510 179.510 179.175 0.335 RESID 561 (A): CA 54.050 54.050 54.574 -0.524 RESID 561 (A): CB 18.050 18.050 17.920 0.130 RESID 561 (A): H 7.850 7.850 7.775 0.075 RESID 562 (A): N 120.790 120.790 120.986 -0.196 RESID 562 (A): HA 4.020 4.020 4.232 -0.212 RESID 562 (A): C 179.570 179.570 179.069 0.501 RESID 562 (A): CA 54.120 54.120 54.718 -0.598 RESID 562 (A): CB 18.200 18.200 18.550 -0.350 RESID 562 (A): H 7.980 7.980 8.023 -0.043 RESID 563 (L): N 116.420 116.420 117.395 -0.975 RESID 563 (L): HA 3.980 3.980 4.405 -0.425 RESID 563 (L): C 178.220 178.220 178.760 -0.540 RESID 563 (L): CA 57.640 57.640 57.429 0.211 RESID 563 (L): CB 41.690 41.690 41.246 0.444 RESID 563 (L): H 7.510 7.510 7.386 0.124 RESID 564 (Q): N 115.510 115.510 119.266 -3.756 RESID 564 (Q): HA 3.860 3.860 3.957 -0.097 RESID 564 (Q): C 178.300 178.300 178.362 -0.062 RESID 564 (Q): CA 58.720 58.720 59.449 -0.729 RESID 564 (Q): CB 28.020 28.020 28.315 -0.295 RESID 564 (Q): H 7.510 7.510 7.638 -0.128 RESID 565 (E): N 117.680 117.680 118.661 -0.981 RESID 565 (E): HA 3.900 3.900 3.938 -0.038 RESID 565 (E): C 179.070 179.070 179.076 -0.006 RESID 565 (E): CA 58.380 58.380 58.962 -0.582 RESID 565 (E): CB 28.990 28.990 28.954 0.036 RESID 565 (E): H 7.440 7.440 7.913 -0.473 RESID 566 (H): N 118.220 118.220 119.216 -0.996 RESID 566 (H): HA 4.380 4.380 4.298 0.082 RESID 566 (H): C 177.280 177.280 176.739 0.541 RESID 566 (H): CA 58.860 58.860 58.775 0.085 RESID 566 (H): CB 31.440 31.440 29.730 1.710 RESID 566 (H): H 7.420 7.420 7.589 -0.169 RESID 567 (M): N 115.200 115.200 117.416 -2.216 RESID 567 (M): HA 3.840 3.840 4.290 -0.450 RESID 567 (M): C 175.260 175.260 177.985 -2.725 RESID 567 (M): CA 57.840 57.840 58.540 -0.700 RESID 567 (M): CB 33.080 33.080 32.790 0.290 RESID 567 (M): H 7.710 7.710 7.879 -0.169 RESID 568 (K): N 116.040 116.040 116.752 -0.712 RESID 568 (K): HA 3.960 3.960 4.017 -0.057 RESID 568 (K): C 176.220 176.220 177.339 -1.119 RESID 568 (K): CA 57.390 57.390 57.623 -0.233 RESID 568 (K): CB 32.220 32.220 32.581 -0.361 RESID 568 (K): H 7.140 7.140 7.591 -0.451 RESID 569 (N): N 119.600 119.600 119.409 0.191 RESID 569 (N): HA 5.020 5.020 4.737 0.283 RESID 569 (N): C 173.920 173.920 175.041 -1.121 RESID 569 (N): CA 49.950 49.950 51.905 -1.955 RESID 569 (N): CB 39.000 39.000 39.405 -0.405 RESID 569 (N): H 7.480 7.480 7.877 -0.397 RESID 570 (P): HA 4.260 4.260 4.283 -0.023 RESID 570 (P): CA 65.110 65.110 65.976 -0.866 RESID 570 (P): CB 32.270 32.270 32.136 0.134 RESID 571 (E): N 116.870 116.870 119.327 -2.457 RESID 571 (E): HA 4.070 4.070 4.161 -0.091 RESID 571 (E): C 178.830 178.830 179.160 -0.330 RESID 571 (E): CA 58.880 58.880 59.642 -0.762 RESID 571 (E): CB 29.430 29.430 29.382 0.048 RESID 571 (E): H 7.960 7.960 8.758 -0.798 RESID 572 (V): N 118.290 118.290 119.479 -1.189 RESID 572 (V): HA 3.660 3.660 3.789 -0.129 RESID 572 (V): C 177.620 177.620 177.845 -0.225 RESID 572 (V): CA 65.100 65.100 65.626 -0.526 RESID 572 (V): CB 32.210 32.210 31.657 0.553 RESID 572 (V): H 7.330 7.330 7.758 -0.428 RESID 573 (F): N 121.090 121.090 121.893 -0.803 RESID 573 (F): HA 3.890 3.890 4.187 -0.297 RESID 573 (F): C 176.760 176.760 176.916 -0.156 RESID 573 (F): CA 62.230 62.230 61.588 0.642 RESID 573 (F): CB 38.620 38.620 38.935 -0.315 RESID 573 (F): H 8.700 8.700 8.962 -0.262 RESID 574 (K): N 116.910 116.910 118.764 -1.854 RESID 574 (K): HA 3.790 3.790 3.706 0.084 RESID 574 (K): C 178.980 178.980 178.984 -0.004 RESID 574 (K): CA 59.480 59.480 59.602 -0.122 RESID 574 (K): CB 32.200 32.200 32.226 -0.026 RESID 574 (K): H 7.800 7.800 7.858 -0.058 RESID 575 (K): N 119.120 119.120 119.603 -0.483 RESID 575 (K): HA 3.910 3.910 4.007 -0.097 RESID 575 (K): C 178.520 178.520 179.096 -0.576 RESID 575 (K): CA 59.950 59.950 59.498 0.452 RESID 575 (K): CB 33.060 33.060 32.404 0.656 RESID 575 (K): H 7.170 7.170 7.274 -0.104 RESID 576 (I): N 119.180 119.180 119.466 -0.286 RESID 576 (I): HA 3.320 3.320 3.651 -0.331 RESID 576 (I): C 177.820 177.820 178.265 -0.445 RESID 576 (I): CA 64.530 64.530 64.387 0.143 RESID 576 (I): CB 36.250 36.250 37.027 -0.777 RESID 576 (I): H 8.300 8.300 8.494 -0.194 RESID 577 (Q): N 118.000 118.000 118.413 -0.413 RESID 577 (Q): HA 3.670 3.670 3.861 -0.191 RESID 577 (Q): C 179.250 179.250 178.572 0.678 RESID 577 (Q): CA 59.120 59.120 59.071 0.049 RESID 577 (Q): CB 27.840 27.840 28.318 -0.478 RESID 577 (Q): H 8.180 8.180 7.892 0.288 RESID 578 (T): N 118.670 118.670 117.279 1.391 RESID 578 (T): HA 3.760 3.760 3.957 -0.197 RESID 578 (T): C 176.060 176.060 176.519 -0.459 RESID 578 (T): CA 66.890 66.890 66.895 -0.005 RESID 578 (T): CB 68.030 68.030 68.352 -0.322 RESID 578 (T): H 7.780 7.780 7.811 -0.031 RESID 579 (L): N 120.680 120.680 120.696 -0.016 RESID 579 (L): HA 3.850 3.850 4.005 -0.155 RESID 579 (L): C 179.590 179.590 178.691 0.899 RESID 579 (L): CA 57.650 57.650 57.886 -0.236 RESID 579 (L): CB 40.980 40.980 41.428 -0.449 RESID 579 (L): H 7.620 7.620 7.435 0.185 RESID 580 (I): N 122.880 122.880 119.949 2.931 RESID 580 (I): HA 4.030 4.030 3.755 0.275 RESID 580 (I): C 180.260 180.260 178.959 1.301 RESID 580 (I): CA 64.730 64.730 65.010 -0.280 RESID 580 (I): CB 38.310 38.310 37.763 0.547 RESID 580 (I): H 8.540 8.540 7.531 1.009 RESID 581 (A): N 124.510 124.510 122.784 1.726 RESID 581 (A): HA 3.970 3.970 4.059 -0.089 RESID 581 (A): C 179.000 179.000 178.800 0.200 RESID 581 (A): CA 54.840 54.840 54.747 0.093 RESID 581 (A): CB 17.500 17.500 18.359 -0.859 RESID 581 (A): H 8.120 8.120 8.230 -0.110 RESID 582 (A): N 116.250 116.250 118.798 -2.548 RESID 582 (A): HA 4.140 4.140 4.312 -0.172 RESID 582 (A): C 177.040 177.040 177.788 -0.748 RESID 582 (A): CA 52.180 52.180 51.668 0.512 RESID 582 (A): CB 19.860 19.860 18.866 0.994 RESID 582 (A): H 7.470 7.470 7.513 -0.043 RESID 583 (G): N 104.540 104.540 106.776 -2.236 RESID 583 (G): C 174.180 174.180 174.955 -0.775 RESID 583 (G): CA 44.790 44.790 45.907 -1.117 RESID 583 (G): H 7.600 7.600 7.716 -0.116 RESID 584 (I): N 118.630 118.630 117.862 0.768 RESID 584 (I): HA 3.760 3.760 4.180 -0.420 RESID 584 (I): C 175.660 175.660 175.598 0.062 RESID 584 (I): CA 61.550 61.550 62.382 -0.832 RESID 584 (I): CB 37.610 37.610 38.934 -1.324 RESID 584 (I): H 7.590 7.590 7.849 -0.259 RESID 585 (I): N 116.360 116.360 119.408 -3.048 RESID 585 (I): HA 4.170 4.170 4.348 -0.178 RESID 585 (I): C 174.370 174.370 174.833 -0.463 RESID 585 (I): CA 59.480 59.480 60.183 -0.703 RESID 585 (I): CB 39.630 39.630 40.469 -0.840 RESID 585 (I): H 6.490 6.490 7.390 -0.900 RESID 586 (R): N 125.450 125.450 125.715 -0.265 RESID 586 (R): HA 4.380 4.380 4.623 -0.243 RESID 586 (R): C 175.720 175.720 176.024 -0.304 RESID 586 (R): CA 54.920 54.920 55.720 -0.800 RESID 586 (R): CB 31.320 31.320 31.047 0.273 RESID 586 (R): H 8.500 8.500 8.577 -0.077 RESID 587 (T): N 113.710 113.710 116.590 -2.880 RESID 587 (T): HA 4.300 4.300 4.497 -0.197 RESID 587 (T): C 174.760 174.760 175.659 -0.899 RESID 587 (T): CA 61.300 61.300 60.867 0.433 RESID 587 (T): CB 69.720 69.720 69.939 -0.219 RESID 587 (T): H 8.250 8.250 8.687 -0.437 RESID 588 (G): N 110.720 110.720 111.174 -0.454 RESID 588 (G): C 172.820 172.820 173.834 -1.014 RESID 588 (G): CA 45.160 45.160 44.832 0.328 RESID 588 (G): H 8.230 8.230 8.683 -0.453 N HA C CA CB H RESID 521 (G): 0.728 ----- 1.108 0.320 ----- 0.100 RESID 522 (T): 0.900 -0.146 0.079 -0.346 -0.117 -0.169 RESID 523 (S): -1.744 -0.615 0.038 -0.727 -0.014 -0.565 RESID 524 (N): ----- -0.634 0.385 0.106 -1.929 ----- RESID 525 (E): 0.935 -0.300 0.921 1.109 -1.463 -0.415 RESID 526 (T): 5.249 0.542 -0.619 -3.022 1.767 0.145 RESID 527 (P): ----- 0.172 ----- -0.129 0.033 ----- RESID 528 (E): 1.064 -0.025 0.163 0.241 -0.133 0.032 RESID 529 (E): 2.652 -0.130 1.124 -0.502 0.022 -0.469 RESID 530 (T): 1.405 -0.176 -0.690 -0.368 -0.064 1.274 RESID 531 (Y): 2.252 -0.285 -1.903 1.278 1.211 0.671 RESID 532 (Q): -1.858 -0.247 0.427 -0.313 -0.386 0.232 RESID 533 (R): -1.041 -0.095 0.080 -0.022 -0.386 -0.080 RESID 534 (A): 1.027 -0.156 -1.414 -0.243 0.376 0.242 RESID 535 (M): -3.022 -0.243 -0.559 -1.697 -0.601 -0.438 RESID 536 (K): -0.102 -0.213 0.077 -0.470 -0.241 -0.152 RESID 537 (D): 1.739 -0.086 -0.678 0.081 0.652 -0.194 RESID 538 (P): ----- -0.092 ----- -0.140 0.000 ----- RESID 539 (E): 0.669 -0.070 0.083 -0.214 0.007 0.261 RESID 540 (V): 0.364 -0.356 0.037 -0.326 -0.176 -0.477 RESID 541 (A): -0.976 -0.214 0.347 0.430 -0.604 0.878 RESID 542 (A): -3.864 -0.131 1.192 0.113 -0.469 -0.195 RESID 543 (I): 1.023 -0.067 -0.681 0.062 0.099 -0.048 RESID 544 (M): -3.233 0.048 -0.178 -2.317 -1.617 0.051 RESID 545 (Q): -1.865 -0.031 -0.778 -1.548 0.191 -0.320 RESID 546 (D): 6.018 0.310 0.722 -5.857 3.709 -0.924 RESID 547 (P): ----- -0.060 ----- -0.986 0.567 ----- RESID 548 (V): 2.242 -0.144 0.877 -0.586 0.062 0.020 RESID 549 (M): 0.130 0.349 0.590 -3.928 -3.266 -0.405 RESID 550 (Q): -1.883 -0.172 0.618 -0.139 -1.001 0.383 RESID 551 (S): -1.940 0.023 0.094 -0.940 -0.584 -0.056 RESID 552 (I): 0.977 -0.389 -0.451 0.609 0.205 0.186 RESID 553 (L): -0.107 -0.053 0.538 -0.377 -0.526 0.277 RESID 554 (Q): -0.206 -0.147 -0.196 -0.270 -0.627 -0.093 RESID 555 (Q): 0.841 -0.108 -0.274 -0.217 0.036 0.062 RESID 556 (A): 0.036 -0.179 -1.422 -1.101 0.006 0.159 RESID 557 (Q): -2.905 -0.083 -1.208 -0.370 -0.240 -0.222 RESID 558 (Q): -1.045 -0.030 -0.104 -0.871 -0.586 -0.289 RESID 559 (N): -1.236 -0.090 -1.139 -0.959 -1.762 -0.006 RESID 560 (P): ----- -0.054 ----- 0.082 -0.375 ----- RESID 561 (A): -1.183 0.021 0.335 -0.524 0.130 0.075 RESID 562 (A): -0.196 -0.212 0.501 -0.598 -0.350 -0.043 RESID 563 (L): -0.975 -0.425 -0.540 0.211 0.444 0.124 RESID 564 (Q): -3.756 -0.097 -0.062 -0.729 -0.295 -0.128 RESID 565 (E): -0.981 -0.038 -0.006 -0.582 0.036 -0.473 RESID 566 (H): -0.996 0.082 0.541 0.085 1.710 -0.169 RESID 567 (M): -2.216 -0.450 -2.725 -0.700 0.290 -0.169 RESID 568 (K): -0.712 -0.057 -1.119 -0.233 -0.361 -0.451 RESID 569 (N): 0.191 0.283 -1.121 -1.955 -0.405 -0.397 RESID 570 (P): ----- -0.023 ----- -0.866 0.134 ----- RESID 571 (E): -2.457 -0.091 -0.330 -0.762 0.048 -0.798 RESID 572 (V): -1.189 -0.129 -0.225 -0.526 0.553 -0.428 RESID 573 (F): -0.803 -0.297 -0.156 0.642 -0.315 -0.262 RESID 574 (K): -1.854 0.084 -0.004 -0.122 -0.026 -0.058 RESID 575 (K): -0.483 -0.097 -0.576 0.452 0.656 -0.104 RESID 576 (I): -0.286 -0.331 -0.445 0.143 -0.777 -0.194 RESID 577 (Q): -0.413 -0.191 0.678 0.049 -0.478 0.288 RESID 578 (T): 1.391 -0.197 -0.459 -0.005 -0.322 -0.031 RESID 579 (L): -0.016 -0.155 0.899 -0.236 -0.449 0.185 RESID 580 (I): 2.931 0.275 1.301 -0.280 0.547 1.009 RESID 581 (A): 1.726 -0.089 0.200 0.093 -0.859 -0.110 RESID 582 (A): -2.548 -0.172 -0.748 0.512 0.994 -0.043 RESID 583 (G): -2.236 ----- -0.775 -1.117 ----- -0.116 RESID 584 (I): 0.768 -0.420 0.062 -0.832 -1.324 -0.259 RESID 585 (I): -3.048 -0.178 -0.463 -0.703 -0.840 -0.900 RESID 586 (R): -0.265 -0.243 -0.304 -0.800 0.273 -0.077 RESID 587 (T): -2.880 -0.197 -0.899 0.433 -0.219 -0.437 RESID 588 (G): -0.454 ----- -1.014 0.328 ----- -0.453 DATA CS_STAT_INFO N RMS: 1.959 ppm Count: 62 Average Difference: 0.318 +/- 1.949 ppm DATA CS_STAT_INFO HA RMS: 0.234 ppm Count: 72 Average Difference: 0.119 +/- 0.203 ppm DATA CS_STAT_INFO C RMS: 0.788 ppm Count: 63 Average Difference: 0.163 +/- 0.778 ppm DATA CS_STAT_INFO CA RMS: 1.156 ppm Count: 69 Average Difference: 0.478 +/- 1.061 ppm DATA CS_STAT_INFO CB RMS: 0.926 ppm Count: 66 Average Difference: 0.156 +/- 0.920 ppm DATA CS_STAT_INFO HN RMS: 0.400 ppm Count: 62 Average Difference: 0.080 +/- 0.396 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 520 (P): HA 4.230 4.230 4.792 -0.562 RESID 520 (P): CA 63.250 63.250 62.855 0.395 RESID 520 (P): CB 31.960 31.960 32.566 -0.606 RESID 521 (G): N 109.400 109.400 109.297 0.103 RESID 521 (G): C 174.300 174.300 174.336 -0.036 RESID 521 (G): CA 45.180 45.180 44.471 0.709 RESID 521 (G): H 8.490 8.490 8.985 -0.495 RESID 522 (T): N 112.480 112.480 111.464 1.016 RESID 522 (T): HA 4.300 4.300 4.431 -0.131 RESID 522 (T): C 174.690 174.690 174.394 0.296 RESID 522 (T): CA 61.240 61.240 61.440 -0.200 RESID 522 (T): CB 69.960 69.960 70.013 -0.053 RESID 522 (T): H 7.860 7.860 7.938 -0.078 RESID 523 (S): N 117.450 117.450 116.106 1.344 RESID 523 (S): HA 3.890 3.890 4.617 -0.727 RESID 523 (S): C 173.320 173.320 174.637 -1.317 RESID 523 (S): CA 58.460 58.460 57.619 0.841 RESID 523 (S): CB 63.690 63.690 64.144 -0.454 RESID 523 (S): H 8.300 8.300 8.362 -0.062 RESID 524 (N): HA 4.350 4.350 4.842 -0.492 RESID 524 (N): C 174.670 174.670 174.292 0.378 RESID 524 (N): CA 53.060 53.060 53.134 -0.074 RESID 524 (N): CB 38.710 38.710 38.568 0.142 RESID 525 (E): N 120.970 120.970 120.027 0.943 RESID 525 (E): HA 4.340 4.340 4.561 -0.221 RESID 525 (E): C 176.900 176.900 175.187 1.713 RESID 525 (E): CA 56.040 56.040 56.451 -0.411 RESID 525 (E): CB 31.070 31.070 32.185 -1.115 RESID 525 (E): H 7.970 7.970 7.886 0.084 RESID 526 (T): N 116.960 116.960 114.712 2.248 RESID 526 (T): HA 4.540 4.540 4.785 -0.245 RESID 526 (T): C 173.410 173.410 173.475 -0.065 RESID 526 (T): CA 60.080 60.080 59.053 1.027 RESID 526 (T): CB 68.500 68.500 69.021 -0.521 RESID 526 (T): H 8.630 8.630 8.112 0.518 RESID 527 (P): HA 4.190 4.190 4.324 -0.134 RESID 527 (P): CA 65.110 65.110 64.468 0.642 RESID 527 (P): CB 31.580 31.580 32.066 -0.486 RESID 528 (E): N 118.610 118.610 117.455 1.155 RESID 528 (E): HA 3.980 3.980 3.926 0.054 RESID 528 (E): C 178.550 178.550 178.544 0.006 RESID 528 (E): CA 59.580 59.580 59.541 0.039 RESID 528 (E): CB 28.990 28.990 29.247 -0.257 RESID 528 (E): H 8.550 8.550 8.877 -0.327 RESID 529 (E): N 121.090 121.090 119.007 2.083 RESID 529 (E): HA 3.930 3.930 4.099 -0.169 RESID 529 (E): C 179.470 179.470 178.905 0.565 RESID 529 (E): CA 58.950 58.950 59.364 -0.414 RESID 529 (E): CB 29.480 29.480 29.574 -0.094 RESID 529 (E): H 7.870 7.870 7.720 0.150 RESID 530 (T): N 118.050 118.050 116.805 1.245 RESID 530 (T): HA 3.750 3.750 4.050 -0.300 RESID 530 (T): C 175.770 175.770 176.669 -0.899 RESID 530 (T): CA 66.320 66.320 67.511 -1.191 RESID 530 (T): CB 68.430 68.430 68.823 -0.394 RESID 530 (T): H 8.390 8.390 7.467 0.923 RESID 531 (Y): N 122.280 122.280 120.950 1.330 RESID 531 (Y): HA 3.820 3.820 4.091 -0.271 RESID 531 (Y): C 176.420 176.420 178.228 -1.808 RESID 531 (Y): CA 61.440 61.440 61.818 -0.378 RESID 531 (Y): CB 38.110 38.110 37.505 0.605 RESID 531 (Y): H 8.050 8.050 8.064 -0.014 RESID 532 (Q): N 116.250 116.250 118.115 -1.865 RESID 532 (Q): HA 3.690 3.690 3.920 -0.230 RESID 532 (Q): C 178.800 178.800 178.367 0.433 RESID 532 (Q): CA 58.620 58.620 59.026 -0.407 RESID 532 (Q): CB 28.060 28.060 28.469 -0.409 RESID 532 (Q): H 8.010 8.010 7.927 0.083 RESID 533 (R): N 118.730 118.730 119.807 -1.077 RESID 533 (R): HA 3.920 3.920 4.011 -0.091 RESID 533 (R): C 179.030 179.030 178.906 0.124 RESID 533 (R): CA 59.140 59.140 59.146 -0.006 RESID 533 (R): CB 29.800 29.800 30.221 -0.421 RESID 533 (R): H 7.800 7.800 7.906 -0.106 RESID 534 (A): N 123.500 123.500 121.688 1.812 RESID 534 (A): HA 3.960 3.960 3.985 -0.025 RESID 534 (A): C 178.860 178.860 179.767 -0.907 RESID 534 (A): CA 54.670 54.670 54.882 -0.212 RESID 534 (A): CB 18.730 18.730 18.394 0.336 RESID 534 (A): H 8.210 8.210 7.896 0.314 RESID 535 (M): N 111.910 111.910 115.219 -3.309 RESID 535 (M): HA 4.020 4.020 4.179 -0.159 RESID 535 (M): C 176.890 176.890 177.499 -0.609 RESID 535 (M): CA 55.200 55.200 57.340 -2.140 RESID 535 (M): CB 31.110 31.110 31.797 -0.686 RESID 535 (M): H 7.480 7.480 7.957 -0.477 RESID 536 (K): N 116.840 116.840 116.714 0.126 RESID 536 (K): HA 3.990 3.990 4.169 -0.179 RESID 536 (K): C 176.690 176.690 176.631 0.059 RESID 536 (K): CA 56.590 56.590 57.075 -0.485 RESID 536 (K): CB 32.340 32.340 32.520 -0.180 RESID 536 (K): H 7.180 7.180 7.271 -0.091 RESID 537 (D): N 122.680 122.680 120.899 1.781 RESID 537 (D): HA 4.800 4.800 4.853 -0.053 RESID 537 (D): C 174.720 174.720 175.420 -0.700 RESID 537 (D): CA 51.090 51.090 50.998 0.092 RESID 537 (D): CB 41.970 41.970 41.265 0.705 RESID 537 (D): H 7.530 7.530 7.598 -0.068 RESID 538 (P): HA 4.140 4.140 4.246 -0.106 RESID 538 (P): CA 64.750 64.750 64.698 0.052 RESID 538 (P): CB 32.120 32.120 32.123 -0.003 RESID 539 (E): N 118.590 118.590 117.905 0.685 RESID 539 (E): HA 4.010 4.010 4.036 -0.026 RESID 539 (E): C 179.010 179.010 178.934 0.076 RESID 539 (E): CA 58.850 58.850 59.097 -0.247 RESID 539 (E): CB 29.340 29.340 29.175 0.165 RESID 539 (E): H 8.200 8.200 7.842 0.358 RESID 540 (V): N 120.690 120.690 120.487 0.203 RESID 540 (V): HA 3.230 3.230 3.550 -0.320 RESID 540 (V): C 177.740 177.740 177.596 0.144 RESID 540 (V): CA 66.090 66.090 66.904 -0.814 RESID 540 (V): CB 31.350 31.350 31.458 -0.108 RESID 540 (V): H 7.350 7.350 7.693 -0.343 RESID 541 (A): N 121.460 121.460 121.751 -0.291 RESID 541 (A): HA 3.770 3.770 3.917 -0.147 RESID 541 (A): C 179.660 179.660 179.094 0.566 RESID 541 (A): CA 55.390 55.390 55.175 0.215 RESID 541 (A): CB 17.710 17.710 17.970 -0.260 RESID 541 (A): H 8.430 8.430 7.432 0.998 RESID 542 (A): N 117.000 117.000 120.847 -3.847 RESID 542 (A): HA 3.940 3.940 4.141 -0.201 RESID 542 (A): C 180.880 180.880 178.950 1.930 RESID 542 (A): CA 54.700 54.700 54.391 0.309 RESID 542 (A): CB 17.950 17.950 18.761 -0.811 RESID 542 (A): H 7.380 7.380 7.505 -0.125 RESID 543 (I): N 119.750 119.750 117.947 1.803 RESID 543 (I): HA 3.690 3.690 3.782 -0.092 RESID 543 (I): C 177.450 177.450 177.214 0.236 RESID 543 (I): CA 64.960 64.960 63.823 1.137 RESID 543 (I): CB 38.280 38.280 38.139 0.141 RESID 543 (I): H 7.380 7.380 7.392 -0.012 RESID 544 (M): N 113.830 113.830 115.420 -1.590 RESID 544 (M): HA 4.140 4.140 4.099 0.041 RESID 544 (M): C 177.680 177.680 177.007 0.673 RESID 544 (M): CA 55.660 55.660 58.080 -2.420 RESID 544 (M): CB 30.690 30.690 32.961 -2.271 RESID 544 (M): H 7.870 7.870 7.661 0.209 RESID 545 (Q): N 115.210 115.210 116.401 -1.191 RESID 545 (Q): HA 4.080 4.080 4.297 -0.217 RESID 545 (Q): C 175.170 175.170 174.984 0.186 RESID 545 (Q): CA 55.440 55.440 55.976 -0.536 RESID 545 (Q): CB 28.990 28.990 29.617 -0.627 RESID 545 (Q): H 7.340 7.340 7.420 -0.080 RESID 546 (D): N 123.270 123.270 117.919 5.351 RESID 546 (D): HA 4.720 4.720 4.521 0.199 RESID 546 (D): C 175.220 175.220 175.537 -0.317 RESID 546 (D): CA 51.340 51.340 54.050 -2.710 RESID 546 (D): CB 42.380 42.380 41.202 1.178 RESID 546 (D): H 7.320 7.320 8.445 -1.125 RESID 547 (P): HA 4.120 4.120 4.299 -0.179 RESID 547 (P): CA 64.920 64.920 64.104 0.816 RESID 547 (P): CB 32.260 32.260 32.395 -0.135 RESID 548 (V): N 119.870 119.870 119.077 0.793 RESID 548 (V): HA 3.580 3.580 3.679 -0.099 RESID 548 (V): C 179.010 179.010 177.603 1.407 RESID 548 (V): CA 66.000 66.000 66.674 -0.674 RESID 548 (V): CB 31.110 31.110 31.188 -0.078 RESID 548 (V): H 8.000 8.000 7.832 0.168 RESID 549 (M): N 118.270 118.270 116.943 1.327 RESID 549 (M): HA 4.340 4.340 3.981 0.359 RESID 549 (M): C 178.830 178.830 178.258 0.572 RESID 549 (M): CA 55.140 55.140 59.266 -4.126 RESID 549 (M): CB 28.840 28.840 32.144 -3.304 RESID 549 (M): H 7.250 7.250 7.784 -0.534 RESID 550 (Q): N 118.190 118.190 119.787 -1.597 RESID 550 (Q): HA 3.740 3.740 3.949 -0.209 RESID 550 (Q): C 178.840 178.840 178.394 0.446 RESID 550 (Q): CA 59.420 59.420 59.300 0.120 RESID 550 (Q): CB 27.660 27.660 28.357 -0.697 RESID 550 (Q): H 8.310 8.310 8.047 0.263 RESID 551 (S): N 114.010 114.010 115.704 -1.694 RESID 551 (S): HA 4.140 4.140 4.330 -0.190 RESID 551 (S): C 176.840 176.840 176.842 -0.002 RESID 551 (S): CA 61.330 61.330 61.687 -0.357 RESID 551 (S): CB 62.450 62.450 63.174 -0.724 RESID 551 (S): H 7.570 7.570 7.592 -0.022 RESID 552 (I): N 123.490 123.490 122.768 0.722 RESID 552 (I): HA 3.280 3.280 3.575 -0.295 RESID 552 (I): C 177.630 177.630 178.134 -0.504 RESID 552 (I): CA 65.680 65.680 65.057 0.623 RESID 552 (I): CB 37.720 37.720 37.509 0.211 RESID 552 (I): H 7.600 7.600 7.656 -0.056 RESID 553 (L): N 119.520 119.520 119.504 0.016 RESID 553 (L): HA 3.750 3.750 3.789 -0.039 RESID 553 (L): C 179.440 179.440 179.238 0.202 RESID 553 (L): CA 57.950 57.950 58.076 -0.126 RESID 553 (L): CB 40.700 40.700 41.248 -0.548 RESID 553 (L): H 8.330 8.330 7.737 0.593 RESID 554 (Q): N 118.590 118.590 117.739 0.851 RESID 554 (Q): HA 3.920 3.920 3.880 0.041 RESID 554 (Q): C 178.560 178.560 178.799 -0.239 RESID 554 (Q): CA 58.660 58.660 59.173 -0.513 RESID 554 (Q): CB 28.060 28.060 28.439 -0.379 RESID 554 (Q): H 7.800 7.800 7.806 -0.006 RESID 555 (Q): N 119.520 119.520 119.100 0.420 RESID 555 (Q): HA 3.930 3.930 4.212 -0.282 RESID 555 (Q): C 178.400 178.400 178.619 -0.219 RESID 555 (Q): CA 58.530 58.530 58.712 -0.182 RESID 555 (Q): CB 28.790 28.790 28.710 0.080 RESID 555 (Q): H 7.990 7.990 8.044 -0.054 RESID 556 (A): N 120.730 120.730 120.999 -0.269 RESID 556 (A): HA 4.110 4.110 4.382 -0.272 RESID 556 (A): C 178.310 178.310 179.586 -1.276 RESID 556 (A): CA 53.500 53.500 54.570 -1.070 RESID 556 (A): CB 18.370 18.370 18.355 0.015 RESID 556 (A): H 8.310 8.310 8.210 0.100 RESID 557 (Q): N 115.600 115.600 117.860 -2.260 RESID 557 (Q): HA 3.960 3.960 4.072 -0.112 RESID 557 (Q): C 177.260 177.260 178.567 -1.307 RESID 557 (Q): CA 57.920 57.920 58.184 -0.264 RESID 557 (Q): CB 28.480 28.480 28.485 -0.005 RESID 557 (Q): H 7.530 7.530 7.759 -0.229 RESID 558 (Q): N 115.310 115.310 117.359 -2.049 RESID 558 (Q): HA 4.180 4.180 4.143 0.037 RESID 558 (Q): C 176.030 176.030 176.476 -0.446 RESID 558 (Q): CA 56.550 56.550 57.606 -1.056 RESID 558 (Q): CB 29.320 29.320 29.794 -0.474 RESID 558 (Q): H 7.350 7.350 7.626 -0.276 RESID 559 (N): N 114.850 114.850 115.050 -0.200 RESID 559 (N): HA 4.950 4.950 5.084 -0.134 RESID 559 (N): C 172.420 172.420 173.269 -0.849 RESID 559 (N): CA 50.430 50.430 51.592 -1.162 RESID 559 (N): CB 38.880 38.880 41.114 -2.234 RESID 559 (N): H 7.900 7.900 8.056 -0.156 RESID 560 (P): HA 4.330 4.330 4.585 -0.255 RESID 560 (P): CA 65.000 65.000 64.784 0.215 RESID 560 (P): CB 31.680 31.680 32.276 -0.596 RESID 561 (A): N 119.920 119.920 120.622 -0.702 RESID 561 (A): HA 4.130 4.130 4.159 -0.029 RESID 561 (A): C 179.510 179.510 178.613 0.897 RESID 561 (A): CA 54.050 54.050 54.088 -0.038 RESID 561 (A): CB 18.050 18.050 18.376 -0.326 RESID 561 (A): H 7.850 7.850 7.647 0.203 RESID 562 (A): N 120.790 120.790 121.488 -0.698 RESID 562 (A): HA 4.020 4.020 4.143 -0.123 RESID 562 (A): C 179.570 179.570 179.943 -0.373 RESID 562 (A): CA 54.120 54.120 55.282 -1.162 RESID 562 (A): CB 18.200 18.200 18.419 -0.219 RESID 562 (A): H 7.980 7.980 7.808 0.172 RESID 563 (L): N 116.420 116.420 117.321 -0.901 RESID 563 (L): HA 3.980 3.980 4.332 -0.352 RESID 563 (L): C 178.220 178.220 178.597 -0.377 RESID 563 (L): CA 57.640 57.640 56.733 0.907 RESID 563 (L): CB 41.690 41.690 40.443 1.247 RESID 563 (L): H 7.510 7.510 7.808 -0.298 RESID 564 (Q): N 115.510 115.510 120.654 -5.144 RESID 564 (Q): HA 3.860 3.860 3.939 -0.079 RESID 564 (Q): C 178.300 178.300 178.067 0.233 RESID 564 (Q): CA 58.720 58.720 59.347 -0.627 RESID 564 (Q): CB 28.020 28.020 28.731 -0.711 RESID 564 (Q): H 7.510 7.510 8.045 -0.535 RESID 565 (E): N 117.680 117.680 117.639 0.041 RESID 565 (E): HA 3.900 3.900 3.956 -0.056 RESID 565 (E): C 179.070 179.070 179.196 -0.126 RESID 565 (E): CA 58.380 58.380 58.949 -0.569 RESID 565 (E): CB 28.990 28.990 29.035 -0.045 RESID 565 (E): H 7.440 7.440 7.819 -0.379 RESID 566 (H): N 118.220 118.220 119.680 -1.460 RESID 566 (H): HA 4.380 4.380 4.356 0.024 RESID 566 (H): C 177.280 177.280 178.069 -0.789 RESID 566 (H): CA 58.860 58.860 59.284 -0.424 RESID 566 (H): CB 31.440 31.440 29.861 1.579 RESID 566 (H): H 7.420 7.420 7.540 -0.120 RESID 567 (M): N 115.200 115.200 119.102 -3.902 RESID 567 (M): HA 3.840 3.840 4.298 -0.458 RESID 567 (M): C 175.260 175.260 177.505 -2.245 RESID 567 (M): CA 57.840 57.840 58.816 -0.976 RESID 567 (M): CB 33.080 33.080 32.648 0.432 RESID 567 (M): H 7.710 7.710 8.005 -0.295 RESID 568 (K): N 116.040 116.040 116.036 0.004 RESID 568 (K): HA 3.960 3.960 4.051 -0.091 RESID 568 (K): C 176.220 176.220 176.970 -0.750 RESID 568 (K): CA 57.390 57.390 57.561 -0.171 RESID 568 (K): CB 32.220 32.220 32.354 -0.134 RESID 568 (K): H 7.140 7.140 7.599 -0.459 RESID 569 (N): N 119.600 119.600 118.350 1.250 RESID 569 (N): HA 5.020 5.020 4.800 0.220 RESID 569 (N): C 173.920 173.920 175.041 -1.121 RESID 569 (N): CA 49.950 49.950 51.439 -1.489 RESID 569 (N): CB 39.000 39.000 39.540 -0.540 RESID 569 (N): H 7.480 7.480 7.519 -0.039 RESID 570 (P): HA 4.260 4.260 4.280 -0.020 RESID 570 (P): CA 65.110 65.110 65.769 -0.659 RESID 570 (P): CB 32.270 32.270 32.103 0.167 RESID 571 (E): N 116.870 116.870 119.355 -2.485 RESID 571 (E): HA 4.070 4.070 4.160 -0.090 RESID 571 (E): C 178.830 178.830 179.093 -0.263 RESID 571 (E): CA 58.880 58.880 59.642 -0.762 RESID 571 (E): CB 29.430 29.430 29.359 0.071 RESID 571 (E): H 7.960 7.960 8.750 -0.790 RESID 572 (V): N 118.290 118.290 119.606 -1.316 RESID 572 (V): HA 3.660 3.660 3.777 -0.117 RESID 572 (V): C 177.620 177.620 177.781 -0.161 RESID 572 (V): CA 65.100 65.100 65.775 -0.675 RESID 572 (V): CB 32.210 32.210 31.682 0.528 RESID 572 (V): H 7.330 7.330 7.848 -0.518 RESID 573 (F): N 121.090 121.090 121.764 -0.674 RESID 573 (F): HA 3.890 3.890 4.130 -0.240 RESID 573 (F): C 176.760 176.760 176.992 -0.232 RESID 573 (F): CA 62.230 62.230 61.927 0.303 RESID 573 (F): CB 38.620 38.620 38.939 -0.319 RESID 573 (F): H 8.700 8.700 8.716 -0.016 RESID 574 (K): N 116.910 116.910 118.327 -1.417 RESID 574 (K): HA 3.790 3.790 3.732 0.058 RESID 574 (K): C 178.980 178.980 179.030 -0.050 RESID 574 (K): CA 59.480 59.480 59.773 -0.293 RESID 574 (K): CB 32.200 32.200 32.201 -0.001 RESID 574 (K): H 7.800 7.800 7.905 -0.105 RESID 575 (K): N 119.120 119.120 119.643 -0.523 RESID 575 (K): HA 3.910 3.910 3.990 -0.080 RESID 575 (K): C 178.520 178.520 179.042 -0.522 RESID 575 (K): CA 59.950 59.950 59.508 0.442 RESID 575 (K): CB 33.060 33.060 32.385 0.675 RESID 575 (K): H 7.170 7.170 7.276 -0.106 RESID 576 (I): N 119.180 119.180 119.070 0.110 RESID 576 (I): HA 3.320 3.320 3.715 -0.395 RESID 576 (I): C 177.820 177.820 178.189 -0.369 RESID 576 (I): CA 64.530 64.530 63.902 0.628 RESID 576 (I): CB 36.250 36.250 36.879 -0.629 RESID 576 (I): H 8.300 8.300 8.410 -0.110 RESID 577 (Q): N 118.000 118.000 118.679 -0.679 RESID 577 (Q): HA 3.670 3.670 3.767 -0.097 RESID 577 (Q): C 179.250 179.250 178.356 0.894 RESID 577 (Q): CA 59.120 59.120 59.362 -0.242 RESID 577 (Q): CB 27.840 27.840 28.273 -0.433 RESID 577 (Q): H 8.180 8.180 7.792 0.388 RESID 578 (T): N 118.670 118.670 116.843 1.827 RESID 578 (T): HA 3.760 3.760 3.939 -0.179 RESID 578 (T): C 176.060 176.060 176.480 -0.420 RESID 578 (T): CA 66.890 66.890 66.680 0.210 RESID 578 (T): CB 68.030 68.030 68.264 -0.234 RESID 578 (T): H 7.780 7.780 7.617 0.163 RESID 579 (L): N 120.680 120.680 120.536 0.144 RESID 579 (L): HA 3.850 3.850 3.963 -0.113 RESID 579 (L): C 179.590 179.590 178.620 0.970 RESID 579 (L): CA 57.650 57.650 57.664 -0.014 RESID 579 (L): CB 40.980 40.980 41.323 -0.343 RESID 579 (L): H 7.620 7.620 7.295 0.325 RESID 580 (I): N 122.880 122.880 120.583 2.297 RESID 580 (I): HA 4.030 4.030 3.864 0.166 RESID 580 (I): C 180.260 180.260 179.070 1.190 RESID 580 (I): CA 64.730 64.730 64.956 -0.226 RESID 580 (I): CB 38.310 38.310 37.709 0.601 RESID 580 (I): H 8.540 8.540 7.567 0.973 RESID 581 (A): N 124.510 124.510 122.974 1.536 RESID 581 (A): HA 3.970 3.970 4.013 -0.043 RESID 581 (A): C 179.000 179.000 178.385 0.615 RESID 581 (A): CA 54.840 54.840 54.704 0.136 RESID 581 (A): CB 17.500 17.500 18.162 -0.662 RESID 581 (A): H 8.120 8.120 8.032 0.088 RESID 582 (A): N 116.250 116.250 117.780 -1.530 RESID 582 (A): HA 4.140 4.140 4.230 -0.090 RESID 582 (A): C 177.040 177.040 177.692 -0.652 RESID 582 (A): CA 52.180 52.180 52.015 0.165 RESID 582 (A): CB 19.860 19.860 19.125 0.736 RESID 582 (A): H 7.470 7.470 7.381 0.089 RESID 583 (G): N 104.540 104.540 106.160 -1.620 RESID 583 (G): C 174.180 174.180 175.713 -1.533 RESID 583 (G): CA 44.790 44.790 45.963 -1.173 RESID 583 (G): H 7.600 7.600 7.778 -0.178 RESID 584 (I): N 118.630 118.630 118.955 -0.325 RESID 584 (I): HA 3.760 3.760 3.738 0.022 RESID 584 (I): C 175.660 175.660 175.497 0.163 RESID 584 (I): CA 61.550 61.550 62.749 -1.199 RESID 584 (I): CB 37.610 37.610 38.340 -0.730 RESID 584 (I): H 7.590 7.590 7.710 -0.120 RESID 585 (I): N 116.360 116.360 118.856 -2.496 RESID 585 (I): HA 4.170 4.170 4.268 -0.098 RESID 585 (I): C 174.370 174.370 174.663 -0.293 RESID 585 (I): CA 59.480 59.480 60.062 -0.582 RESID 585 (I): CB 39.630 39.630 40.764 -1.133 RESID 585 (I): H 6.490 6.490 7.253 -0.763 RESID 586 (R): N 125.450 125.450 126.121 -0.671 RESID 586 (R): HA 4.380 4.380 4.690 -0.310 RESID 586 (R): C 175.720 175.720 175.842 -0.122 RESID 586 (R): CA 54.920 54.920 55.461 -0.541 RESID 586 (R): CB 31.320 31.320 30.171 1.149 RESID 586 (R): H 8.500 8.500 8.569 -0.069 RESID 587 (T): N 113.710 113.710 115.191 -1.481 RESID 587 (T): HA 4.300 4.300 4.630 -0.330 RESID 587 (T): C 174.760 174.760 174.579 0.181 RESID 587 (T): CA 61.300 61.300 61.310 -0.010 RESID 587 (T): CB 69.720 69.720 70.877 -1.157 RESID 587 (T): H 8.250 8.250 8.348 -0.098 RESID 588 (G): N 110.720 110.720 110.512 0.208 RESID 588 (G): C 172.820 172.820 174.362 -1.542 RESID 588 (G): CA 45.160 45.160 44.458 0.702 RESID 588 (G): H 8.230 8.230 8.477 -0.247 N HA C CA CB H RESID 521 (G): 0.103 ----- -0.036 0.709 ----- -0.495 RESID 522 (T): 1.016 -0.131 0.296 -0.200 -0.053 -0.078 RESID 523 (S): 1.344 -0.727 -1.317 0.841 -0.454 -0.062 RESID 524 (N): ----- -0.492 0.378 -0.074 0.142 ----- RESID 525 (E): 0.943 -0.221 1.713 -0.411 -1.115 0.084 RESID 526 (T): 2.248 -0.245 -0.065 1.027 -0.521 0.518 RESID 527 (P): ----- -0.134 ----- 0.642 -0.486 ----- RESID 528 (E): 1.155 0.054 0.006 0.039 -0.257 -0.327 RESID 529 (E): 2.083 -0.169 0.565 -0.414 -0.094 0.150 RESID 530 (T): 1.245 -0.300 -0.899 -1.191 -0.394 0.923 RESID 531 (Y): 1.330 -0.271 -1.808 -0.378 0.605 -0.014 RESID 532 (Q): -1.865 -0.230 0.433 -0.407 -0.409 0.083 RESID 533 (R): -1.077 -0.091 0.124 -0.006 -0.421 -0.106 RESID 534 (A): 1.812 -0.025 -0.907 -0.212 0.336 0.314 RESID 535 (M): -3.309 -0.159 -0.609 -2.140 -0.686 -0.477 RESID 536 (K): 0.126 -0.179 0.059 -0.485 -0.180 -0.091 RESID 537 (D): 1.781 -0.053 -0.700 0.092 0.705 -0.068 RESID 538 (P): ----- -0.106 ----- 0.052 -0.003 ----- RESID 539 (E): 0.685 -0.026 0.076 -0.247 0.165 0.358 RESID 540 (V): 0.203 -0.320 0.144 -0.814 -0.108 -0.343 RESID 541 (A): -0.291 -0.147 0.566 0.215 -0.260 0.998 RESID 542 (A): -3.847 -0.201 1.930 0.309 -0.811 -0.125 RESID 543 (I): 1.803 -0.092 0.236 1.137 0.141 -0.012 RESID 544 (M): -1.590 0.041 0.673 -2.420 -2.271 0.209 RESID 545 (Q): -1.191 -0.217 0.186 -0.536 -0.627 -0.080 RESID 546 (D): 5.351 0.199 -0.317 -2.710 1.178 -1.125 RESID 547 (P): ----- -0.179 ----- 0.816 -0.135 ----- RESID 548 (V): 0.793 -0.099 1.407 -0.674 -0.078 0.168 RESID 549 (M): 1.327 0.359 0.572 -4.126 -3.304 -0.534 RESID 550 (Q): -1.597 -0.209 0.446 0.120 -0.697 0.263 RESID 551 (S): -1.694 -0.190 -0.002 -0.357 -0.724 -0.022 RESID 552 (I): 0.722 -0.295 -0.504 0.623 0.211 -0.056 RESID 553 (L): 0.016 -0.039 0.202 -0.126 -0.548 0.593 RESID 554 (Q): 0.851 0.041 -0.239 -0.513 -0.379 -0.006 RESID 555 (Q): 0.420 -0.282 -0.219 -0.182 0.080 -0.054 RESID 556 (A): -0.269 -0.272 -1.276 -1.070 0.015 0.100 RESID 557 (Q): -2.260 -0.112 -1.307 -0.264 -0.005 -0.229 RESID 558 (Q): -2.049 0.037 -0.446 -1.056 -0.474 -0.276 RESID 559 (N): -0.200 -0.134 -0.849 -1.162 -2.234 -0.156 RESID 560 (P): ----- -0.255 ----- 0.215 -0.596 ----- RESID 561 (A): -0.702 -0.029 0.897 -0.038 -0.326 0.203 RESID 562 (A): -0.698 -0.123 -0.373 -1.162 -0.219 0.172 RESID 563 (L): -0.901 -0.352 -0.377 0.907 1.247 -0.298 RESID 564 (Q): -5.144 -0.079 0.233 -0.627 -0.711 -0.535 RESID 565 (E): 0.041 -0.056 -0.126 -0.569 -0.045 -0.379 RESID 566 (H): -1.460 0.024 -0.789 -0.424 1.579 -0.120 RESID 567 (M): -3.902 -0.458 -2.245 -0.976 0.432 -0.295 RESID 568 (K): 0.004 -0.091 -0.750 -0.171 -0.134 -0.459 RESID 569 (N): 1.250 0.220 -1.121 -1.489 -0.540 -0.039 RESID 570 (P): ----- -0.020 ----- -0.659 0.167 ----- RESID 571 (E): -2.485 -0.090 -0.263 -0.762 0.071 -0.790 RESID 572 (V): -1.316 -0.117 -0.161 -0.675 0.528 -0.518 RESID 573 (F): -0.674 -0.240 -0.232 0.303 -0.319 -0.016 RESID 574 (K): -1.417 0.058 -0.050 -0.293 -0.001 -0.105 RESID 575 (K): -0.523 -0.080 -0.522 0.442 0.675 -0.106 RESID 576 (I): 0.110 -0.395 -0.369 0.628 -0.629 -0.110 RESID 577 (Q): -0.679 -0.097 0.894 -0.242 -0.433 0.388 RESID 578 (T): 1.827 -0.179 -0.420 0.210 -0.234 0.163 RESID 579 (L): 0.144 -0.113 0.970 -0.014 -0.343 0.325 RESID 580 (I): 2.297 0.166 1.190 -0.226 0.601 0.973 RESID 581 (A): 1.536 -0.043 0.615 0.136 -0.662 0.088 RESID 582 (A): -1.530 -0.090 -0.652 0.165 0.736 0.089 RESID 583 (G): -1.620 ----- -1.533 -1.173 ----- -0.178 RESID 584 (I): -0.325 0.022 0.163 -1.199 -0.730 -0.120 RESID 585 (I): -2.496 -0.098 -0.293 -0.582 -1.133 -0.763 RESID 586 (R): -0.671 -0.310 -0.122 -0.541 1.149 -0.069 RESID 587 (T): -1.481 -0.330 0.181 -0.010 -1.157 -0.098 RESID 588 (G): 0.208 ----- -1.542 0.702 ----- -0.247 DATA CS_STAT_INFO N RMS: 1.764 ppm Count: 62 Average Difference: 0.234 +/- 1.763 ppm DATA CS_STAT_INFO HA RMS: 0.240 ppm Count: 72 Average Difference: 0.147 +/- 0.191 ppm DATA CS_STAT_INFO C RMS: 0.810 ppm Count: 63 Average Difference: 0.132 +/- 0.805 ppm DATA CS_STAT_INFO CA RMS: 0.939 ppm Count: 69 Average Difference: 0.337 +/- 0.883 ppm DATA CS_STAT_INFO CB RMS: 0.805 ppm Count: 66 Average Difference: 0.239 +/- 0.775 ppm DATA CS_STAT_INFO HN RMS: 0.384 ppm Count: 62 Average Difference: 0.045 +/- 0.384 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 520 (P): HA 4.230 4.230 4.490 -0.260 RESID 520 (P): CA 63.250 63.250 63.175 0.075 RESID 520 (P): CB 31.960 31.960 32.530 -0.570 RESID 521 (G): N 109.400 109.400 109.343 0.057 RESID 521 (G): C 174.300 174.300 173.821 0.479 RESID 521 (G): CA 45.180 45.180 44.388 0.792 RESID 521 (G): H 8.490 8.490 8.059 0.431 RESID 522 (T): N 112.480 112.480 112.613 -0.133 RESID 522 (T): HA 4.300 4.300 4.668 -0.368 RESID 522 (T): C 174.690 174.690 173.907 0.783 RESID 522 (T): CA 61.240 61.240 61.638 -0.398 RESID 522 (T): CB 69.960 69.960 69.547 0.413 RESID 522 (T): H 7.860 7.860 8.056 -0.196 RESID 523 (S): N 117.450 117.450 117.638 -0.188 RESID 523 (S): HA 3.890 3.890 4.577 -0.687 RESID 523 (S): C 173.320 173.320 173.032 0.288 RESID 523 (S): CA 58.460 58.460 57.350 1.110 RESID 523 (S): CB 63.690 63.690 65.169 -1.480 RESID 523 (S): H 8.300 8.300 8.328 -0.028 RESID 524 (N): HA 4.350 4.350 4.873 -0.523 RESID 524 (N): C 174.670 174.670 174.027 0.643 RESID 524 (N): CA 53.060 53.060 52.964 0.096 RESID 524 (N): CB 38.710 38.710 39.143 -0.433 RESID 525 (E): N 120.970 120.970 120.273 0.697 RESID 525 (E): HA 4.340 4.340 4.377 -0.037 RESID 525 (E): C 176.900 176.900 174.810 2.090 RESID 525 (E): CA 56.040 56.040 56.152 -0.112 RESID 525 (E): CB 31.070 31.070 31.934 -0.864 RESID 525 (E): H 7.970 7.970 8.127 -0.157 RESID 526 (T): N 116.960 116.960 111.626 5.334 RESID 526 (T): HA 4.540 4.540 4.127 0.413 RESID 526 (T): C 173.410 173.410 173.694 -0.284 RESID 526 (T): CA 60.080 60.080 62.044 -1.964 RESID 526 (T): CB 68.500 68.500 67.618 0.882 RESID 526 (T): H 8.630 8.630 8.495 0.135 RESID 527 (P): HA 4.190 4.190 4.070 0.120 RESID 527 (P): CA 65.110 65.110 64.098 1.012 RESID 527 (P): CB 31.580 31.580 31.963 -0.383 RESID 528 (E): N 118.610 118.610 118.769 -0.159 RESID 528 (E): HA 3.980 3.980 4.254 -0.274 RESID 528 (E): C 178.550 178.550 178.699 -0.149 RESID 528 (E): CA 59.580 59.580 59.670 -0.090 RESID 528 (E): CB 28.990 28.990 29.475 -0.485 RESID 528 (E): H 8.550 8.550 8.738 -0.188 RESID 529 (E): N 121.090 121.090 117.581 3.509 RESID 529 (E): HA 3.930 3.930 4.073 -0.143 RESID 529 (E): C 179.470 179.470 178.604 0.866 RESID 529 (E): CA 58.950 58.950 59.578 -0.628 RESID 529 (E): CB 29.480 29.480 29.342 0.138 RESID 529 (E): H 7.870 7.870 8.562 -0.692 RESID 530 (T): N 118.050 118.050 116.950 1.100 RESID 530 (T): HA 3.750 3.750 3.886 -0.136 RESID 530 (T): C 175.770 175.770 176.540 -0.770 RESID 530 (T): CA 66.320 66.320 66.856 -0.536 RESID 530 (T): CB 68.430 68.430 68.601 -0.171 RESID 530 (T): H 8.390 8.390 7.412 0.978 RESID 531 (Y): N 122.280 122.280 119.912 2.368 RESID 531 (Y): HA 3.820 3.820 4.088 -0.268 RESID 531 (Y): C 176.420 176.420 178.414 -1.994 RESID 531 (Y): CA 61.440 61.440 60.648 0.792 RESID 531 (Y): CB 38.110 38.110 37.026 1.084 RESID 531 (Y): H 8.050 8.050 7.287 0.762 RESID 532 (Q): N 116.250 116.250 117.784 -1.534 RESID 532 (Q): HA 3.690 3.690 4.002 -0.312 RESID 532 (Q): C 178.800 178.800 178.765 0.035 RESID 532 (Q): CA 58.620 58.620 58.865 -0.245 RESID 532 (Q): CB 28.060 28.060 28.148 -0.088 RESID 532 (Q): H 8.010 8.010 7.927 0.083 RESID 533 (R): N 118.730 118.730 119.339 -0.609 RESID 533 (R): HA 3.920 3.920 4.036 -0.116 RESID 533 (R): C 179.030 179.030 179.004 0.026 RESID 533 (R): CA 59.140 59.140 59.045 0.094 RESID 533 (R): CB 29.800 29.800 30.049 -0.249 RESID 533 (R): H 7.800 7.800 8.000 -0.200 RESID 534 (A): N 123.500 123.500 122.417 1.083 RESID 534 (A): HA 3.960 3.960 4.023 -0.063 RESID 534 (A): C 178.860 178.860 179.750 -0.890 RESID 534 (A): CA 54.670 54.670 54.968 -0.298 RESID 534 (A): CB 18.730 18.730 18.426 0.304 RESID 534 (A): H 8.210 8.210 7.888 0.322 RESID 535 (M): N 111.910 111.910 115.068 -3.158 RESID 535 (M): HA 4.020 4.020 4.214 -0.194 RESID 535 (M): C 176.890 176.890 177.433 -0.543 RESID 535 (M): CA 55.200 55.200 57.193 -1.993 RESID 535 (M): CB 31.110 31.110 31.776 -0.666 RESID 535 (M): H 7.480 7.480 8.005 -0.525 RESID 536 (K): N 116.840 116.840 116.958 -0.118 RESID 536 (K): HA 3.990 3.990 4.160 -0.170 RESID 536 (K): C 176.690 176.690 176.681 0.009 RESID 536 (K): CA 56.590 56.590 57.164 -0.574 RESID 536 (K): CB 32.340 32.340 32.517 -0.177 RESID 536 (K): H 7.180 7.180 7.278 -0.098 RESID 537 (D): N 122.680 122.680 121.028 1.652 RESID 537 (D): HA 4.800 4.800 4.914 -0.114 RESID 537 (D): C 174.720 174.720 175.254 -0.534 RESID 537 (D): CA 51.090 51.090 50.953 0.137 RESID 537 (D): CB 41.970 41.970 41.343 0.627 RESID 537 (D): H 7.530 7.530 7.635 -0.105 RESID 538 (P): HA 4.140 4.140 4.254 -0.114 RESID 538 (P): CA 64.750 64.750 64.841 -0.091 RESID 538 (P): CB 32.120 32.120 32.102 0.018 RESID 539 (E): N 118.590 118.590 117.940 0.650 RESID 539 (E): HA 4.010 4.010 4.076 -0.066 RESID 539 (E): C 179.010 179.010 178.938 0.072 RESID 539 (E): CA 58.850 58.850 59.099 -0.249 RESID 539 (E): CB 29.340 29.340 29.329 0.011 RESID 539 (E): H 8.200 8.200 7.891 0.309 RESID 540 (V): N 120.690 120.690 120.390 0.300 RESID 540 (V): HA 3.230 3.230 3.563 -0.333 RESID 540 (V): C 177.740 177.740 177.702 0.038 RESID 540 (V): CA 66.090 66.090 66.447 -0.357 RESID 540 (V): CB 31.350 31.350 31.538 -0.188 RESID 540 (V): H 7.350 7.350 7.620 -0.270 RESID 541 (A): N 121.460 121.460 122.217 -0.757 RESID 541 (A): HA 3.770 3.770 3.968 -0.198 RESID 541 (A): C 179.660 179.660 179.257 0.403 RESID 541 (A): CA 55.390 55.390 55.013 0.377 RESID 541 (A): CB 17.710 17.710 18.274 -0.564 RESID 541 (A): H 8.430 8.430 7.520 0.910 RESID 542 (A): N 117.000 117.000 121.340 -4.340 RESID 542 (A): HA 3.940 3.940 4.110 -0.170 RESID 542 (A): C 180.880 180.880 179.160 1.720 RESID 542 (A): CA 54.700 54.700 54.680 0.020 RESID 542 (A): CB 17.950 17.950 18.305 -0.355 RESID 542 (A): H 7.380 7.380 7.596 -0.216 RESID 543 (I): N 119.750 119.750 118.027 1.723 RESID 543 (I): HA 3.690 3.690 3.791 -0.101 RESID 543 (I): C 177.450 177.450 178.564 -1.114 RESID 543 (I): CA 64.960 64.960 64.392 0.568 RESID 543 (I): CB 38.280 38.280 38.209 0.071 RESID 543 (I): H 7.380 7.380 7.446 -0.066 RESID 544 (M): N 113.830 113.830 117.681 -3.851 RESID 544 (M): HA 4.140 4.140 4.089 0.051 RESID 544 (M): C 177.680 177.680 177.881 -0.201 RESID 544 (M): CA 55.660 55.660 58.666 -3.006 RESID 544 (M): CB 30.690 30.690 32.604 -1.914 RESID 544 (M): H 7.870 7.870 7.709 0.161 RESID 545 (Q): N 115.210 115.210 115.610 -0.400 RESID 545 (Q): HA 4.080 4.080 4.302 -0.222 RESID 545 (Q): C 175.170 175.170 175.558 -0.388 RESID 545 (Q): CA 55.440 55.440 56.039 -0.599 RESID 545 (Q): CB 28.990 28.990 29.403 -0.413 RESID 545 (Q): H 7.340 7.340 7.438 -0.098 RESID 546 (D): N 123.270 123.270 119.196 4.074 RESID 546 (D): HA 4.720 4.720 5.013 -0.293 RESID 546 (D): C 175.220 175.220 174.954 0.266 RESID 546 (D): CA 51.340 51.340 50.613 0.727 RESID 546 (D): CB 42.380 42.380 42.932 -0.552 RESID 546 (D): H 7.320 7.320 7.816 -0.496 RESID 547 (P): HA 4.120 4.120 4.587 -0.467 RESID 547 (P): CA 64.920 64.920 63.903 1.017 RESID 547 (P): CB 32.260 32.260 32.820 -0.560 RESID 548 (V): N 119.870 119.870 119.706 0.164 RESID 548 (V): HA 3.580 3.580 3.596 -0.016 RESID 548 (V): C 179.010 179.010 177.719 1.291 RESID 548 (V): CA 66.000 66.000 66.647 -0.647 RESID 548 (V): CB 31.110 31.110 31.540 -0.429 RESID 548 (V): H 8.000 8.000 7.738 0.262 RESID 549 (M): N 118.270 118.270 117.151 1.119 RESID 549 (M): HA 4.340 4.340 3.976 0.364 RESID 549 (M): C 178.830 178.830 178.314 0.516 RESID 549 (M): CA 55.140 55.140 58.782 -3.642 RESID 549 (M): CB 28.840 28.840 32.242 -3.402 RESID 549 (M): H 7.250 7.250 7.892 -0.642 RESID 550 (Q): N 118.190 118.190 119.124 -0.934 RESID 550 (Q): HA 3.740 3.740 3.930 -0.190 RESID 550 (Q): C 178.840 178.840 178.588 0.252 RESID 550 (Q): CA 59.420 59.420 59.042 0.378 RESID 550 (Q): CB 27.660 27.660 28.349 -0.689 RESID 550 (Q): H 8.310 8.310 8.447 -0.137 RESID 551 (S): N 114.010 114.010 116.214 -2.204 RESID 551 (S): HA 4.140 4.140 4.153 -0.013 RESID 551 (S): C 176.840 176.840 176.707 0.133 RESID 551 (S): CA 61.330 61.330 62.216 -0.886 RESID 551 (S): CB 62.450 62.450 63.006 -0.556 RESID 551 (S): H 7.570 7.570 7.743 -0.173 RESID 552 (I): N 123.490 123.490 122.184 1.306 RESID 552 (I): HA 3.280 3.280 3.492 -0.212 RESID 552 (I): C 177.630 177.630 177.607 0.023 RESID 552 (I): CA 65.680 65.680 64.975 0.705 RESID 552 (I): CB 37.720 37.720 37.351 0.369 RESID 552 (I): H 7.600 7.600 7.541 0.059 RESID 553 (L): N 119.520 119.520 119.522 -0.002 RESID 553 (L): HA 3.750 3.750 3.807 -0.057 RESID 553 (L): C 179.440 179.440 179.140 0.300 RESID 553 (L): CA 57.950 57.950 57.918 0.032 RESID 553 (L): CB 40.700 40.700 41.239 -0.538 RESID 553 (L): H 8.330 8.330 7.742 0.588 RESID 554 (Q): N 118.590 118.590 118.691 -0.101 RESID 554 (Q): HA 3.920 3.920 4.096 -0.176 RESID 554 (Q): C 178.560 178.560 178.659 -0.099 RESID 554 (Q): CA 58.660 58.660 58.613 0.047 RESID 554 (Q): CB 28.060 28.060 28.276 -0.216 RESID 554 (Q): H 7.800 7.800 7.809 -0.009 RESID 555 (Q): N 119.520 119.520 119.305 0.215 RESID 555 (Q): HA 3.930 3.930 4.198 -0.268 RESID 555 (Q): C 178.400 178.400 178.619 -0.219 RESID 555 (Q): CA 58.530 58.530 58.692 -0.162 RESID 555 (Q): CB 28.790 28.790 28.795 -0.005 RESID 555 (Q): H 7.990 7.990 8.051 -0.061 RESID 556 (A): N 120.730 120.730 121.310 -0.580 RESID 556 (A): HA 4.110 4.110 4.358 -0.248 RESID 556 (A): C 178.310 178.310 179.712 -1.402 RESID 556 (A): CA 53.500 53.500 54.783 -1.283 RESID 556 (A): CB 18.370 18.370 18.352 0.017 RESID 556 (A): H 8.310 8.310 8.145 0.165 RESID 557 (Q): N 115.600 115.600 117.468 -1.868 RESID 557 (Q): HA 3.960 3.960 4.005 -0.045 RESID 557 (Q): C 177.260 177.260 178.656 -1.396 RESID 557 (Q): CA 57.920 57.920 58.285 -0.365 RESID 557 (Q): CB 28.480 28.480 28.619 -0.140 RESID 557 (Q): H 7.530 7.530 7.734 -0.204 RESID 558 (Q): N 115.310 115.310 117.039 -1.729 RESID 558 (Q): HA 4.180 4.180 4.139 0.041 RESID 558 (Q): C 176.030 176.030 176.413 -0.383 RESID 558 (Q): CA 56.550 56.550 57.685 -1.135 RESID 558 (Q): CB 29.320 29.320 29.863 -0.543 RESID 558 (Q): H 7.350 7.350 7.580 -0.230 RESID 559 (N): N 114.850 114.850 114.814 0.036 RESID 559 (N): HA 4.950 4.950 5.061 -0.111 RESID 559 (N): C 172.420 172.420 173.250 -0.830 RESID 559 (N): CA 50.430 50.430 51.585 -1.155 RESID 559 (N): CB 38.880 38.880 41.161 -2.281 RESID 559 (N): H 7.900 7.900 8.047 -0.147 RESID 560 (P): HA 4.330 4.330 4.587 -0.257 RESID 560 (P): CA 65.000 65.000 64.880 0.120 RESID 560 (P): CB 31.680 31.680 32.253 -0.573 RESID 561 (A): N 119.920 119.920 120.211 -0.291 RESID 561 (A): HA 4.130 4.130 4.364 -0.234 RESID 561 (A): C 179.510 179.510 178.739 0.771 RESID 561 (A): CA 54.050 54.050 54.038 0.012 RESID 561 (A): CB 18.050 18.050 18.283 -0.233 RESID 561 (A): H 7.850 7.850 7.605 0.245 RESID 562 (A): N 120.790 120.790 121.774 -0.984 RESID 562 (A): HA 4.020 4.020 4.175 -0.155 RESID 562 (A): C 179.570 179.570 179.809 -0.239 RESID 562 (A): CA 54.120 54.120 54.967 -0.847 RESID 562 (A): CB 18.200 18.200 18.607 -0.407 RESID 562 (A): H 7.980 7.980 7.745 0.235 RESID 563 (L): N 116.420 116.420 116.843 -0.423 RESID 563 (L): HA 3.980 3.980 4.395 -0.415 RESID 563 (L): C 178.220 178.220 178.829 -0.609 RESID 563 (L): CA 57.640 57.640 56.686 0.954 RESID 563 (L): CB 41.690 41.690 40.441 1.249 RESID 563 (L): H 7.510 7.510 7.844 -0.334 RESID 564 (Q): N 115.510 115.510 119.832 -4.322 RESID 564 (Q): HA 3.860 3.860 3.948 -0.088 RESID 564 (Q): C 178.300 178.300 178.476 -0.176 RESID 564 (Q): CA 58.720 58.720 59.421 -0.701 RESID 564 (Q): CB 28.020 28.020 28.497 -0.477 RESID 564 (Q): H 7.510 7.510 7.965 -0.455 RESID 565 (E): N 117.680 117.680 118.181 -0.501 RESID 565 (E): HA 3.900 3.900 3.962 -0.062 RESID 565 (E): C 179.070 179.070 179.235 -0.165 RESID 565 (E): CA 58.380 58.380 58.881 -0.501 RESID 565 (E): CB 28.990 28.990 29.044 -0.054 RESID 565 (E): H 7.440 7.440 7.856 -0.416 RESID 566 (H): N 118.220 118.220 119.603 -1.383 RESID 566 (H): HA 4.380 4.380 4.365 0.015 RESID 566 (H): C 177.280 177.280 177.911 -0.631 RESID 566 (H): CA 58.860 58.860 59.208 -0.348 RESID 566 (H): CB 31.440 31.440 29.830 1.610 RESID 566 (H): H 7.420 7.420 7.511 -0.091 RESID 567 (M): N 115.200 115.200 118.687 -3.487 RESID 567 (M): HA 3.840 3.840 4.325 -0.485 RESID 567 (M): C 175.260 175.260 177.505 -2.245 RESID 567 (M): CA 57.840 57.840 58.833 -0.993 RESID 567 (M): CB 33.080 33.080 32.783 0.297 RESID 567 (M): H 7.710 7.710 8.006 -0.296 RESID 568 (K): N 116.040 116.040 115.942 0.098 RESID 568 (K): HA 3.960 3.960 4.071 -0.111 RESID 568 (K): C 176.220 176.220 176.901 -0.681 RESID 568 (K): CA 57.390 57.390 57.428 -0.038 RESID 568 (K): CB 32.220 32.220 32.352 -0.133 RESID 568 (K): H 7.140 7.140 7.592 -0.452 RESID 569 (N): N 119.600 119.600 118.522 1.078 RESID 569 (N): HA 5.020 5.020 4.824 0.196 RESID 569 (N): C 173.920 173.920 175.296 -1.376 RESID 569 (N): CA 49.950 49.950 51.605 -1.655 RESID 569 (N): CB 39.000 39.000 39.923 -0.923 RESID 569 (N): H 7.480 7.480 7.453 0.027 RESID 570 (P): HA 4.260 4.260 4.318 -0.058 RESID 570 (P): CA 65.110 65.110 65.863 -0.753 RESID 570 (P): CB 32.270 32.270 32.030 0.240 RESID 571 (E): N 116.870 116.870 118.427 -1.557 RESID 571 (E): HA 4.070 4.070 4.158 -0.088 RESID 571 (E): C 178.830 178.830 178.729 0.101 RESID 571 (E): CA 58.880 58.880 59.551 -0.671 RESID 571 (E): CB 29.430 29.430 29.474 -0.044 RESID 571 (E): H 7.960 7.960 8.577 -0.617 RESID 572 (V): N 118.290 118.290 119.081 -0.791 RESID 572 (V): HA 3.660 3.660 3.834 -0.174 RESID 572 (V): C 177.620 177.620 177.805 -0.185 RESID 572 (V): CA 65.100 65.100 65.167 -0.067 RESID 572 (V): CB 32.210 32.210 31.487 0.723 RESID 572 (V): H 7.330 7.330 7.801 -0.471 RESID 573 (F): N 121.090 121.090 121.971 -0.881 RESID 573 (F): HA 3.890 3.890 4.079 -0.189 RESID 573 (F): C 176.760 176.760 177.023 -0.263 RESID 573 (F): CA 62.230 62.230 62.049 0.181 RESID 573 (F): CB 38.620 38.620 38.995 -0.374 RESID 573 (F): H 8.700 8.700 8.754 -0.054 RESID 574 (K): N 116.910 116.910 119.670 -2.760 RESID 574 (K): HA 3.790 3.790 3.757 0.033 RESID 574 (K): C 178.980 178.980 178.963 0.017 RESID 574 (K): CA 59.480 59.480 59.618 -0.138 RESID 574 (K): CB 32.200 32.200 32.462 -0.262 RESID 574 (K): H 7.800 7.800 7.855 -0.055 RESID 575 (K): N 119.120 119.120 119.364 -0.244 RESID 575 (K): HA 3.910 3.910 3.998 -0.088 RESID 575 (K): C 178.520 178.520 179.082 -0.562 RESID 575 (K): CA 59.950 59.950 59.556 0.395 RESID 575 (K): CB 33.060 33.060 32.410 0.650 RESID 575 (K): H 7.170 7.170 7.337 -0.167 RESID 576 (I): N 119.180 119.180 119.284 -0.104 RESID 576 (I): HA 3.320 3.320 3.763 -0.443 RESID 576 (I): C 177.820 177.820 178.516 -0.696 RESID 576 (I): CA 64.530 64.530 64.175 0.355 RESID 576 (I): CB 36.250 36.250 37.053 -0.803 RESID 576 (I): H 8.300 8.300 8.541 -0.241 RESID 577 (Q): N 118.000 118.000 118.230 -0.230 RESID 577 (Q): HA 3.670 3.670 3.794 -0.124 RESID 577 (Q): C 179.250 179.250 178.406 0.844 RESID 577 (Q): CA 59.120 59.120 59.294 -0.174 RESID 577 (Q): CB 27.840 27.840 28.240 -0.400 RESID 577 (Q): H 8.180 8.180 7.714 0.466 RESID 578 (T): N 118.670 118.670 117.013 1.657 RESID 578 (T): HA 3.760 3.760 3.980 -0.220 RESID 578 (T): C 176.060 176.060 176.504 -0.444 RESID 578 (T): CA 66.890 66.890 66.760 0.130 RESID 578 (T): CB 68.030 68.030 68.326 -0.296 RESID 578 (T): H 7.780 7.780 7.657 0.123 RESID 579 (L): N 120.680 120.680 120.589 0.091 RESID 579 (L): HA 3.850 3.850 4.079 -0.229 RESID 579 (L): C 179.590 179.590 178.644 0.946 RESID 579 (L): CA 57.650 57.650 57.617 0.034 RESID 579 (L): CB 40.980 40.980 41.457 -0.477 RESID 579 (L): H 7.620 7.620 7.372 0.248 RESID 580 (I): N 122.880 122.880 120.829 2.051 RESID 580 (I): HA 4.030 4.030 3.756 0.274 RESID 580 (I): C 180.260 180.260 179.138 1.122 RESID 580 (I): CA 64.730 64.730 65.013 -0.283 RESID 580 (I): CB 38.310 38.310 37.725 0.585 RESID 580 (I): H 8.540 8.540 7.639 0.901 RESID 581 (A): N 124.510 124.510 123.238 1.272 RESID 581 (A): HA 3.970 3.970 4.055 -0.085 RESID 581 (A): C 179.000 179.000 178.505 0.495 RESID 581 (A): CA 54.840 54.840 54.612 0.228 RESID 581 (A): CB 17.500 17.500 18.231 -0.731 RESID 581 (A): H 8.120 8.120 8.058 0.062 RESID 582 (A): N 116.250 116.250 118.441 -2.191 RESID 582 (A): HA 4.140 4.140 4.257 -0.117 RESID 582 (A): C 177.040 177.040 177.824 -0.784 RESID 582 (A): CA 52.180 52.180 52.148 0.032 RESID 582 (A): CB 19.860 19.860 19.280 0.580 RESID 582 (A): H 7.470 7.470 7.425 0.045 RESID 583 (G): N 104.540 104.540 106.502 -1.962 RESID 583 (G): C 174.180 174.180 175.123 -0.943 RESID 583 (G): CA 44.790 44.790 45.868 -1.078 RESID 583 (G): H 7.600 7.600 7.699 -0.099 RESID 584 (I): N 118.630 118.630 117.688 0.942 RESID 584 (I): HA 3.760 3.760 4.166 -0.406 RESID 584 (I): C 175.660 175.660 175.648 0.012 RESID 584 (I): CA 61.550 61.550 62.453 -0.903 RESID 584 (I): CB 37.610 37.610 38.802 -1.192 RESID 584 (I): H 7.590 7.590 7.776 -0.186 RESID 585 (I): N 116.360 116.360 119.357 -2.997 RESID 585 (I): HA 4.170 4.170 4.338 -0.168 RESID 585 (I): C 174.370 174.370 174.716 -0.346 RESID 585 (I): CA 59.480 59.480 60.097 -0.617 RESID 585 (I): CB 39.630 39.630 40.786 -1.156 RESID 585 (I): H 6.490 6.490 7.372 -0.882 RESID 586 (R): N 125.450 125.450 125.751 -0.301 RESID 586 (R): HA 4.380 4.380 4.600 -0.220 RESID 586 (R): C 175.720 175.720 175.718 0.002 RESID 586 (R): CA 54.920 54.920 56.083 -1.163 RESID 586 (R): CB 31.320 31.320 30.933 0.387 RESID 586 (R): H 8.500 8.500 8.599 -0.099 RESID 587 (T): N 113.710 113.710 114.031 -0.321 RESID 587 (T): HA 4.300 4.300 4.611 -0.311 RESID 587 (T): C 174.760 174.760 174.825 -0.065 RESID 587 (T): CA 61.300 61.300 61.015 0.285 RESID 587 (T): CB 69.720 69.720 70.455 -0.735 RESID 587 (T): H 8.250 8.250 8.341 -0.091 RESID 588 (G): N 110.720 110.720 111.255 -0.535 RESID 588 (G): C 172.820 172.820 173.640 -0.820 RESID 588 (G): CA 45.160 45.160 45.446 -0.286 RESID 588 (G): H 8.230 8.230 8.533 -0.303 N HA C CA CB H RESID 521 (G): 0.057 ----- 0.479 0.792 ----- 0.431 RESID 522 (T): -0.133 -0.368 0.783 -0.398 0.413 -0.196 RESID 523 (S): -0.188 -0.687 0.288 1.110 -1.480 -0.028 RESID 524 (N): ----- -0.523 0.643 0.096 -0.433 ----- RESID 525 (E): 0.697 -0.037 2.090 -0.112 -0.864 -0.157 RESID 526 (T): 5.334 0.413 -0.284 -1.964 0.882 0.135 RESID 527 (P): ----- 0.120 ----- 1.012 -0.383 ----- RESID 528 (E): -0.159 -0.274 -0.149 -0.090 -0.485 -0.188 RESID 529 (E): 3.509 -0.143 0.866 -0.628 0.138 -0.692 RESID 530 (T): 1.100 -0.136 -0.770 -0.536 -0.171 0.978 RESID 531 (Y): 2.368 -0.268 -1.994 0.792 1.084 0.762 RESID 532 (Q): -1.534 -0.312 0.035 -0.245 -0.088 0.083 RESID 533 (R): -0.609 -0.116 0.026 0.094 -0.249 -0.200 RESID 534 (A): 1.083 -0.063 -0.890 -0.298 0.304 0.322 RESID 535 (M): -3.158 -0.194 -0.543 -1.993 -0.666 -0.525 RESID 536 (K): -0.118 -0.170 0.009 -0.574 -0.177 -0.098 RESID 537 (D): 1.652 -0.114 -0.534 0.137 0.627 -0.105 RESID 538 (P): ----- -0.114 ----- -0.091 0.018 ----- RESID 539 (E): 0.650 -0.066 0.072 -0.249 0.011 0.309 RESID 540 (V): 0.300 -0.333 0.038 -0.357 -0.188 -0.270 RESID 541 (A): -0.757 -0.198 0.403 0.377 -0.564 0.910 RESID 542 (A): -4.340 -0.170 1.720 0.020 -0.355 -0.216 RESID 543 (I): 1.723 -0.101 -1.114 0.568 0.071 -0.066 RESID 544 (M): -3.851 0.051 -0.201 -3.006 -1.914 0.161 RESID 545 (Q): -0.400 -0.222 -0.388 -0.599 -0.413 -0.098 RESID 546 (D): 4.074 -0.293 0.266 0.727 -0.552 -0.496 RESID 547 (P): ----- -0.467 ----- 1.017 -0.560 ----- RESID 548 (V): 0.164 -0.016 1.291 -0.647 -0.429 0.262 RESID 549 (M): 1.119 0.364 0.516 -3.642 -3.402 -0.642 RESID 550 (Q): -0.934 -0.190 0.252 0.378 -0.689 -0.137 RESID 551 (S): -2.204 -0.013 0.133 -0.886 -0.556 -0.173 RESID 552 (I): 1.306 -0.212 0.023 0.705 0.369 0.059 RESID 553 (L): -0.002 -0.057 0.300 0.032 -0.538 0.588 RESID 554 (Q): -0.101 -0.176 -0.099 0.047 -0.216 -0.009 RESID 555 (Q): 0.215 -0.268 -0.219 -0.162 -0.005 -0.061 RESID 556 (A): -0.580 -0.248 -1.402 -1.283 0.017 0.165 RESID 557 (Q): -1.868 -0.045 -1.396 -0.365 -0.140 -0.204 RESID 558 (Q): -1.729 0.041 -0.383 -1.135 -0.543 -0.230 RESID 559 (N): 0.036 -0.111 -0.830 -1.155 -2.281 -0.147 RESID 560 (P): ----- -0.257 ----- 0.120 -0.573 ----- RESID 561 (A): -0.291 -0.234 0.771 0.012 -0.233 0.245 RESID 562 (A): -0.984 -0.155 -0.239 -0.847 -0.407 0.235 RESID 563 (L): -0.423 -0.415 -0.609 0.954 1.249 -0.334 RESID 564 (Q): -4.322 -0.088 -0.176 -0.701 -0.477 -0.455 RESID 565 (E): -0.501 -0.062 -0.165 -0.501 -0.054 -0.416 RESID 566 (H): -1.383 0.015 -0.631 -0.348 1.610 -0.091 RESID 567 (M): -3.487 -0.485 -2.245 -0.993 0.297 -0.296 RESID 568 (K): 0.098 -0.111 -0.681 -0.038 -0.133 -0.452 RESID 569 (N): 1.078 0.196 -1.376 -1.655 -0.923 0.027 RESID 570 (P): ----- -0.058 ----- -0.753 0.240 ----- RESID 571 (E): -1.557 -0.088 0.101 -0.671 -0.044 -0.617 RESID 572 (V): -0.791 -0.174 -0.185 -0.067 0.723 -0.471 RESID 573 (F): -0.881 -0.189 -0.263 0.181 -0.374 -0.054 RESID 574 (K): -2.760 0.033 0.017 -0.138 -0.262 -0.055 RESID 575 (K): -0.244 -0.088 -0.562 0.395 0.650 -0.167 RESID 576 (I): -0.104 -0.443 -0.696 0.355 -0.803 -0.241 RESID 577 (Q): -0.230 -0.124 0.844 -0.174 -0.400 0.466 RESID 578 (T): 1.657 -0.220 -0.444 0.130 -0.296 0.123 RESID 579 (L): 0.091 -0.229 0.946 0.034 -0.477 0.248 RESID 580 (I): 2.051 0.274 1.122 -0.283 0.585 0.901 RESID 581 (A): 1.272 -0.085 0.495 0.228 -0.731 0.062 RESID 582 (A): -2.191 -0.117 -0.784 0.032 0.580 0.045 RESID 583 (G): -1.962 ----- -0.943 -1.078 ----- -0.099 RESID 584 (I): 0.942 -0.406 0.012 -0.903 -1.192 -0.186 RESID 585 (I): -2.997 -0.168 -0.346 -0.617 -1.156 -0.882 RESID 586 (R): -0.301 -0.220 0.002 -1.163 0.387 -0.099 RESID 587 (T): -0.321 -0.311 -0.065 0.285 -0.735 -0.091 RESID 588 (G): -0.535 ----- -0.820 -0.286 ----- -0.303 DATA CS_STAT_INFO N RMS: 1.838 ppm Count: 62 Average Difference: 0.264 +/- 1.833 ppm DATA CS_STAT_INFO HA RMS: 0.241 ppm Count: 72 Average Difference: 0.140 +/- 0.197 ppm DATA CS_STAT_INFO C RMS: 0.791 ppm Count: 63 Average Difference: 0.125 +/- 0.788 ppm DATA CS_STAT_INFO CA RMS: 0.897 ppm Count: 69 Average Difference: 0.303 +/- 0.850 ppm DATA CS_STAT_INFO CB RMS: 0.811 ppm Count: 66 Average Difference: 0.272 +/- 0.770 ppm DATA CS_STAT_INFO HN RMS: 0.376 ppm Count: 62 Average Difference: 0.044 +/- 0.376 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 520 (P): HA 4.230 4.230 4.407 -0.177 RESID 520 (P): CA 63.250 63.250 63.430 -0.180 RESID 520 (P): CB 31.960 31.960 32.031 -0.071 RESID 521 (G): N 109.400 109.400 109.848 -0.448 RESID 521 (G): C 174.300 174.300 173.580 0.720 RESID 521 (G): CA 45.180 45.180 44.251 0.929 RESID 521 (G): H 8.490 8.490 8.238 0.252 RESID 522 (T): N 112.480 112.480 111.480 1.000 RESID 522 (T): HA 4.300 4.300 4.463 -0.163 RESID 522 (T): C 174.690 174.690 174.028 0.662 RESID 522 (T): CA 61.240 61.240 61.851 -0.611 RESID 522 (T): CB 69.960 69.960 70.118 -0.158 RESID 522 (T): H 7.860 7.860 8.090 -0.230 RESID 523 (S): N 117.450 117.450 116.452 0.998 RESID 523 (S): HA 3.890 3.890 4.554 -0.664 RESID 523 (S): C 173.320 173.320 173.169 0.151 RESID 523 (S): CA 58.460 58.460 57.772 0.688 RESID 523 (S): CB 63.690 63.690 64.239 -0.549 RESID 523 (S): H 8.300 8.300 8.280 0.020 RESID 524 (N): HA 4.350 4.350 4.891 -0.541 RESID 524 (N): C 174.670 174.670 174.023 0.647 RESID 524 (N): CA 53.060 53.060 52.959 0.101 RESID 524 (N): CB 38.710 38.710 39.313 -0.603 RESID 525 (E): N 120.970 120.970 124.245 -3.275 RESID 525 (E): HA 4.340 4.340 4.555 -0.215 RESID 525 (E): C 176.900 176.900 175.378 1.522 RESID 525 (E): CA 56.040 56.040 55.710 0.330 RESID 525 (E): CB 31.070 31.070 32.633 -1.563 RESID 525 (E): H 7.970 7.970 8.404 -0.434 RESID 526 (T): N 116.960 116.960 113.601 3.359 RESID 526 (T): HA 4.540 4.540 4.207 0.333 RESID 526 (T): C 173.410 173.410 173.344 0.066 RESID 526 (T): CA 60.080 60.080 62.294 -2.213 RESID 526 (T): CB 68.500 68.500 67.698 0.802 RESID 526 (T): H 8.630 8.630 8.574 0.056 RESID 527 (P): HA 4.190 4.190 4.009 0.181 RESID 527 (P): CA 65.110 65.110 65.060 0.050 RESID 527 (P): CB 31.580 31.580 31.755 -0.175 RESID 528 (E): N 118.610 118.610 116.807 1.803 RESID 528 (E): HA 3.980 3.980 4.221 -0.241 RESID 528 (E): C 178.550 178.550 178.800 -0.250 RESID 528 (E): CA 59.580 59.580 59.672 -0.092 RESID 528 (E): CB 28.990 28.990 29.062 -0.072 RESID 528 (E): H 8.550 8.550 8.913 -0.363 RESID 529 (E): N 121.090 121.090 119.417 1.673 RESID 529 (E): HA 3.930 3.930 4.061 -0.131 RESID 529 (E): C 179.470 179.470 178.706 0.764 RESID 529 (E): CA 58.950 58.950 59.368 -0.418 RESID 529 (E): CB 29.480 29.480 29.522 -0.042 RESID 529 (E): H 7.870 7.870 8.234 -0.364 RESID 530 (T): N 118.050 118.050 116.946 1.104 RESID 530 (T): HA 3.750 3.750 3.958 -0.208 RESID 530 (T): C 175.770 175.770 176.575 -0.805 RESID 530 (T): CA 66.320 66.320 66.799 -0.479 RESID 530 (T): CB 68.430 68.430 68.175 0.255 RESID 530 (T): H 8.390 8.390 7.332 1.058 RESID 531 (Y): N 122.280 122.280 120.287 1.993 RESID 531 (Y): HA 3.820 3.820 4.118 -0.298 RESID 531 (Y): C 176.420 176.420 178.301 -1.881 RESID 531 (Y): CA 61.440 61.440 60.903 0.537 RESID 531 (Y): CB 38.110 38.110 37.015 1.095 RESID 531 (Y): H 8.050 8.050 7.457 0.593 RESID 532 (Q): N 116.250 116.250 118.223 -1.973 RESID 532 (Q): HA 3.690 3.690 3.924 -0.234 RESID 532 (Q): C 178.800 178.800 178.369 0.431 RESID 532 (Q): CA 58.620 58.620 58.968 -0.348 RESID 532 (Q): CB 28.060 28.060 28.455 -0.395 RESID 532 (Q): H 8.010 8.010 7.877 0.133 RESID 533 (R): N 118.730 118.730 119.724 -0.994 RESID 533 (R): HA 3.920 3.920 4.012 -0.092 RESID 533 (R): C 179.030 179.030 178.934 0.096 RESID 533 (R): CA 59.140 59.140 59.132 0.008 RESID 533 (R): CB 29.800 29.800 30.218 -0.419 RESID 533 (R): H 7.800 7.800 7.877 -0.077 RESID 534 (A): N 123.500 123.500 121.608 1.892 RESID 534 (A): HA 3.960 3.960 4.065 -0.105 RESID 534 (A): C 178.860 178.860 179.601 -0.741 RESID 534 (A): CA 54.670 54.670 54.800 -0.131 RESID 534 (A): CB 18.730 18.730 18.497 0.233 RESID 534 (A): H 8.210 8.210 7.916 0.294 RESID 535 (M): N 111.910 111.910 116.319 -4.409 RESID 535 (M): HA 4.020 4.020 4.183 -0.163 RESID 535 (M): C 176.890 176.890 177.339 -0.449 RESID 535 (M): CA 55.200 55.200 57.587 -2.387 RESID 535 (M): CB 31.110 31.110 32.364 -1.254 RESID 535 (M): H 7.480 7.480 8.004 -0.524 RESID 536 (K): N 116.840 116.840 117.503 -0.663 RESID 536 (K): HA 3.990 3.990 4.126 -0.136 RESID 536 (K): C 176.690 176.690 176.462 0.228 RESID 536 (K): CA 56.590 56.590 57.219 -0.629 RESID 536 (K): CB 32.340 32.340 32.465 -0.125 RESID 536 (K): H 7.180 7.180 7.282 -0.102 RESID 537 (D): N 122.680 122.680 120.976 1.704 RESID 537 (D): HA 4.800 4.800 4.913 -0.113 RESID 537 (D): C 174.720 174.720 175.803 -1.083 RESID 537 (D): CA 51.090 51.090 51.126 -0.036 RESID 537 (D): CB 41.970 41.970 41.731 0.239 RESID 537 (D): H 7.530 7.530 7.673 -0.143 RESID 538 (P): HA 4.140 4.140 4.246 -0.106 RESID 538 (P): CA 64.750 64.750 64.771 -0.021 RESID 538 (P): CB 32.120 32.120 32.152 -0.032 RESID 539 (E): N 118.590 118.590 117.738 0.852 RESID 539 (E): HA 4.010 4.010 4.062 -0.052 RESID 539 (E): C 179.010 179.010 178.905 0.105 RESID 539 (E): CA 58.850 58.850 59.138 -0.288 RESID 539 (E): CB 29.340 29.340 29.245 0.095 RESID 539 (E): H 8.200 8.200 7.829 0.371 RESID 540 (V): N 120.690 120.690 120.021 0.669 RESID 540 (V): HA 3.230 3.230 3.672 -0.442 RESID 540 (V): C 177.740 177.740 177.860 -0.120 RESID 540 (V): CA 66.090 66.090 65.385 0.705 RESID 540 (V): CB 31.350 31.350 30.835 0.515 RESID 540 (V): H 7.350 7.350 7.679 -0.329 RESID 541 (A): N 121.460 121.460 122.118 -0.658 RESID 541 (A): HA 3.770 3.770 3.923 -0.153 RESID 541 (A): C 179.660 179.660 179.370 0.290 RESID 541 (A): CA 55.390 55.390 55.320 0.070 RESID 541 (A): CB 17.710 17.710 18.063 -0.353 RESID 541 (A): H 8.430 8.430 7.545 0.885 RESID 542 (A): N 117.000 117.000 120.856 -3.856 RESID 542 (A): HA 3.940 3.940 4.061 -0.121 RESID 542 (A): C 180.880 180.880 179.417 1.463 RESID 542 (A): CA 54.700 54.700 54.810 -0.110 RESID 542 (A): CB 17.950 17.950 18.291 -0.341 RESID 542 (A): H 7.380 7.380 7.479 -0.099 RESID 543 (I): N 119.750 119.750 118.172 1.578 RESID 543 (I): HA 3.690 3.690 3.736 -0.046 RESID 543 (I): C 177.450 177.450 178.372 -0.922 RESID 543 (I): CA 64.960 64.960 64.684 0.276 RESID 543 (I): CB 38.280 38.280 38.181 0.099 RESID 543 (I): H 7.380 7.380 7.394 -0.014 RESID 544 (M): N 113.830 113.830 117.120 -3.290 RESID 544 (M): HA 4.140 4.140 4.100 0.040 RESID 544 (M): C 177.680 177.680 177.848 -0.168 RESID 544 (M): CA 55.660 55.660 58.028 -2.368 RESID 544 (M): CB 30.690 30.690 32.307 -1.617 RESID 544 (M): H 7.870 7.870 7.909 -0.039 RESID 545 (Q): N 115.210 115.210 117.049 -1.839 RESID 545 (Q): HA 4.080 4.080 4.118 -0.038 RESID 545 (Q): C 175.170 175.170 175.936 -0.766 RESID 545 (Q): CA 55.440 55.440 56.939 -1.499 RESID 545 (Q): CB 28.990 28.990 28.802 0.188 RESID 545 (Q): H 7.340 7.340 7.661 -0.321 RESID 546 (D): N 123.270 123.270 117.290 5.980 RESID 546 (D): HA 4.720 4.720 4.413 0.307 RESID 546 (D): C 175.220 175.220 174.513 0.707 RESID 546 (D): CA 51.340 51.340 57.202 -5.862 RESID 546 (D): CB 42.380 42.380 38.678 3.702 RESID 546 (D): H 7.320 7.320 8.248 -0.927 RESID 547 (P): HA 4.120 4.120 4.201 -0.081 RESID 547 (P): CA 64.920 64.920 66.017 -1.097 RESID 547 (P): CB 32.260 32.260 31.746 0.514 RESID 548 (V): N 119.870 119.870 118.323 1.547 RESID 548 (V): HA 3.580 3.580 3.655 -0.075 RESID 548 (V): C 179.010 179.010 178.253 0.757 RESID 548 (V): CA 66.000 66.000 66.252 -0.252 RESID 548 (V): CB 31.110 31.110 31.644 -0.534 RESID 548 (V): H 8.000 8.000 7.818 0.182 RESID 549 (M): N 118.270 118.270 117.818 0.452 RESID 549 (M): HA 4.340 4.340 3.985 0.355 RESID 549 (M): C 178.830 178.830 178.185 0.645 RESID 549 (M): CA 55.140 55.140 58.901 -3.761 RESID 549 (M): CB 28.840 28.840 32.179 -3.339 RESID 549 (M): H 7.250 7.250 7.642 -0.392 RESID 550 (Q): N 118.190 118.190 119.730 -1.540 RESID 550 (Q): HA 3.740 3.740 3.922 -0.182 RESID 550 (Q): C 178.840 178.840 178.116 0.724 RESID 550 (Q): CA 59.420 59.420 59.450 -0.030 RESID 550 (Q): CB 27.660 27.660 28.561 -0.900 RESID 550 (Q): H 8.310 8.310 7.843 0.467 RESID 551 (S): N 114.010 114.010 115.180 -1.170 RESID 551 (S): HA 4.140 4.140 4.177 -0.037 RESID 551 (S): C 176.840 176.840 176.680 0.160 RESID 551 (S): CA 61.330 61.330 61.684 -0.354 RESID 551 (S): CB 62.450 62.450 63.024 -0.574 RESID 551 (S): H 7.570 7.570 7.601 -0.031 RESID 552 (I): N 123.490 123.490 121.915 1.575 RESID 552 (I): HA 3.280 3.280 3.640 -0.360 RESID 552 (I): C 177.630 177.630 178.035 -0.405 RESID 552 (I): CA 65.680 65.680 65.417 0.263 RESID 552 (I): CB 37.720 37.720 37.666 0.054 RESID 552 (I): H 7.600 7.600 7.444 0.156 RESID 553 (L): N 119.520 119.520 119.491 0.029 RESID 553 (L): HA 3.750 3.750 3.801 -0.051 RESID 553 (L): C 179.440 179.440 179.145 0.295 RESID 553 (L): CA 57.950 57.950 58.358 -0.408 RESID 553 (L): CB 40.700 40.700 41.237 -0.537 RESID 553 (L): H 8.330 8.330 7.962 0.368 RESID 554 (Q): N 118.590 118.590 117.414 1.176 RESID 554 (Q): HA 3.920 3.920 3.895 0.025 RESID 554 (Q): C 178.560 178.560 178.766 -0.206 RESID 554 (Q): CA 58.660 58.660 59.004 -0.344 RESID 554 (Q): CB 28.060 28.060 28.535 -0.475 RESID 554 (Q): H 7.800 7.800 7.909 -0.109 RESID 555 (Q): N 119.520 119.520 119.955 -0.435 RESID 555 (Q): HA 3.930 3.930 4.027 -0.097 RESID 555 (Q): C 178.400 178.400 178.353 0.047 RESID 555 (Q): CA 58.530 58.530 58.676 -0.146 RESID 555 (Q): CB 28.790 28.790 28.853 -0.063 RESID 555 (Q): H 7.990 7.990 7.969 0.021 RESID 556 (A): N 120.730 120.730 120.490 0.240 RESID 556 (A): HA 4.110 4.110 4.299 -0.189 RESID 556 (A): C 178.310 178.310 179.635 -1.325 RESID 556 (A): CA 53.500 53.500 54.589 -1.089 RESID 556 (A): CB 18.370 18.370 18.251 0.119 RESID 556 (A): H 8.310 8.310 8.165 0.145 RESID 557 (Q): N 115.600 115.600 118.956 -3.356 RESID 557 (Q): HA 3.960 3.960 4.054 -0.094 RESID 557 (Q): C 177.260 177.260 178.266 -1.006 RESID 557 (Q): CA 57.920 57.920 58.319 -0.399 RESID 557 (Q): CB 28.480 28.480 28.721 -0.241 RESID 557 (Q): H 7.530 7.530 7.749 -0.219 RESID 558 (Q): N 115.310 115.310 116.266 -0.956 RESID 558 (Q): HA 4.180 4.180 4.198 -0.018 RESID 558 (Q): C 176.030 176.030 176.190 -0.160 RESID 558 (Q): CA 56.550 56.550 57.339 -0.789 RESID 558 (Q): CB 29.320 29.320 29.944 -0.624 RESID 558 (Q): H 7.350 7.350 7.657 -0.307 RESID 559 (N): N 114.850 114.850 115.647 -0.797 RESID 559 (N): HA 4.950 4.950 5.078 -0.128 RESID 559 (N): C 172.420 172.420 173.299 -0.879 RESID 559 (N): CA 50.430 50.430 51.159 -0.729 RESID 559 (N): CB 38.880 38.880 40.261 -1.381 RESID 559 (N): H 7.900 7.900 7.881 0.019 RESID 560 (P): HA 4.330 4.330 4.397 -0.067 RESID 560 (P): CA 65.000 65.000 64.917 0.083 RESID 560 (P): CB 31.680 31.680 32.106 -0.426 RESID 561 (A): N 119.920 119.920 121.553 -1.633 RESID 561 (A): HA 4.130 4.130 4.237 -0.107 RESID 561 (A): C 179.510 179.510 178.841 0.669 RESID 561 (A): CA 54.050 54.050 54.445 -0.395 RESID 561 (A): CB 18.050 18.050 18.014 0.036 RESID 561 (A): H 7.850 7.850 7.701 0.149 RESID 562 (A): N 120.790 120.790 121.083 -0.293 RESID 562 (A): HA 4.020 4.020 4.288 -0.268 RESID 562 (A): C 179.570 179.570 179.155 0.415 RESID 562 (A): CA 54.120 54.120 54.705 -0.585 RESID 562 (A): CB 18.200 18.200 18.543 -0.343 RESID 562 (A): H 7.980 7.980 7.997 -0.017 RESID 563 (L): N 116.420 116.420 117.383 -0.963 RESID 563 (L): HA 3.980 3.980 4.402 -0.422 RESID 563 (L): C 178.220 178.220 178.756 -0.536 RESID 563 (L): CA 57.640 57.640 57.420 0.220 RESID 563 (L): CB 41.690 41.690 41.236 0.454 RESID 563 (L): H 7.510 7.510 7.388 0.122 RESID 564 (Q): N 115.510 115.510 119.274 -3.764 RESID 564 (Q): HA 3.860 3.860 3.956 -0.096 RESID 564 (Q): C 178.300 178.300 178.360 -0.060 RESID 564 (Q): CA 58.720 58.720 59.479 -0.759 RESID 564 (Q): CB 28.020 28.020 28.316 -0.296 RESID 564 (Q): H 7.510 7.510 7.621 -0.111 RESID 565 (E): N 117.680 117.680 118.672 -0.992 RESID 565 (E): HA 3.900 3.900 3.939 -0.039 RESID 565 (E): C 179.070 179.070 179.081 -0.011 RESID 565 (E): CA 58.380 58.380 58.965 -0.585 RESID 565 (E): CB 28.990 28.990 28.960 0.030 RESID 565 (E): H 7.440 7.440 7.902 -0.462 RESID 566 (H): N 118.220 118.220 119.289 -1.069 RESID 566 (H): HA 4.380 4.380 4.292 0.088 RESID 566 (H): C 177.280 177.280 176.794 0.486 RESID 566 (H): CA 58.860 58.860 58.695 0.165 RESID 566 (H): CB 31.440 31.440 29.760 1.680 RESID 566 (H): H 7.420 7.420 7.601 -0.181 RESID 567 (M): N 115.200 115.200 117.410 -2.210 RESID 567 (M): HA 3.840 3.840 4.299 -0.459 RESID 567 (M): C 175.260 175.260 177.959 -2.699 RESID 567 (M): CA 57.840 57.840 58.510 -0.670 RESID 567 (M): CB 33.080 33.080 32.770 0.310 RESID 567 (M): H 7.710 7.710 7.869 -0.159 RESID 568 (K): N 116.040 116.040 116.672 -0.632 RESID 568 (K): HA 3.960 3.960 4.027 -0.067 RESID 568 (K): C 176.220 176.220 177.314 -1.094 RESID 568 (K): CA 57.390 57.390 57.633 -0.243 RESID 568 (K): CB 32.220 32.220 32.584 -0.364 RESID 568 (K): H 7.140 7.140 7.598 -0.458 RESID 569 (N): N 119.600 119.600 119.353 0.247 RESID 569 (N): HA 5.020 5.020 4.736 0.284 RESID 569 (N): C 173.920 173.920 175.055 -1.135 RESID 569 (N): CA 49.950 49.950 52.011 -2.061 RESID 569 (N): CB 39.000 39.000 39.554 -0.554 RESID 569 (N): H 7.480 7.480 7.867 -0.387 RESID 570 (P): HA 4.260 4.260 4.298 -0.038 RESID 570 (P): CA 65.110 65.110 65.869 -0.759 RESID 570 (P): CB 32.270 32.270 32.039 0.231 RESID 571 (E): N 116.870 116.870 119.988 -3.118 RESID 571 (E): HA 4.070 4.070 4.181 -0.111 RESID 571 (E): C 178.830 178.830 178.840 -0.010 RESID 571 (E): CA 58.880 58.880 59.561 -0.681 RESID 571 (E): CB 29.430 29.430 29.404 0.026 RESID 571 (E): H 7.960 7.960 8.793 -0.833 RESID 572 (V): N 118.290 118.290 119.456 -1.166 RESID 572 (V): HA 3.660 3.660 3.777 -0.117 RESID 572 (V): C 177.620 177.620 177.837 -0.217 RESID 572 (V): CA 65.100 65.100 65.655 -0.555 RESID 572 (V): CB 32.210 32.210 31.639 0.571 RESID 572 (V): H 7.330 7.330 7.780 -0.450 RESID 573 (F): N 121.090 121.090 121.884 -0.794 RESID 573 (F): HA 3.890 3.890 4.168 -0.279 RESID 573 (F): C 176.760 176.760 176.892 -0.132 RESID 573 (F): CA 62.230 62.230 61.689 0.541 RESID 573 (F): CB 38.620 38.620 38.927 -0.307 RESID 573 (F): H 8.700 8.700 8.921 -0.221 RESID 574 (K): N 116.910 116.910 118.652 -1.742 RESID 574 (K): HA 3.790 3.790 3.697 0.093 RESID 574 (K): C 178.980 178.980 179.014 -0.034 RESID 574 (K): CA 59.480 59.480 59.607 -0.127 RESID 574 (K): CB 32.200 32.200 32.217 -0.017 RESID 574 (K): H 7.800 7.800 7.840 -0.040 RESID 575 (K): N 119.120 119.120 119.525 -0.405 RESID 575 (K): HA 3.910 3.910 4.010 -0.100 RESID 575 (K): C 178.520 178.520 179.080 -0.560 RESID 575 (K): CA 59.950 59.950 59.510 0.440 RESID 575 (K): CB 33.060 33.060 32.404 0.656 RESID 575 (K): H 7.170 7.170 7.267 -0.097 RESID 576 (I): N 119.180 119.180 119.599 -0.419 RESID 576 (I): HA 3.320 3.320 3.639 -0.319 RESID 576 (I): C 177.820 177.820 178.248 -0.428 RESID 576 (I): CA 64.530 64.530 64.481 0.049 RESID 576 (I): CB 36.250 36.250 37.043 -0.793 RESID 576 (I): H 8.300 8.300 8.494 -0.194 RESID 577 (Q): N 118.000 118.000 118.557 -0.557 RESID 577 (Q): HA 3.670 3.670 3.762 -0.092 RESID 577 (Q): C 179.250 179.250 178.515 0.735 RESID 577 (Q): CA 59.120 59.120 59.362 -0.242 RESID 577 (Q): CB 27.840 27.840 28.322 -0.482 RESID 577 (Q): H 8.180 8.180 7.904 0.276 RESID 578 (T): N 118.670 118.670 117.293 1.377 RESID 578 (T): HA 3.760 3.760 3.962 -0.202 RESID 578 (T): C 176.060 176.060 176.527 -0.467 RESID 578 (T): CA 66.890 66.890 66.837 0.053 RESID 578 (T): CB 68.030 68.030 68.333 -0.303 RESID 578 (T): H 7.780 7.780 7.755 0.025 RESID 579 (L): N 120.680 120.680 120.604 0.076 RESID 579 (L): HA 3.850 3.850 4.034 -0.184 RESID 579 (L): C 179.590 179.590 178.652 0.938 RESID 579 (L): CA 57.650 57.650 57.778 -0.128 RESID 579 (L): CB 40.980 40.980 41.402 -0.422 RESID 579 (L): H 7.620 7.620 7.453 0.167 RESID 580 (I): N 122.880 122.880 120.311 2.569 RESID 580 (I): HA 4.030 4.030 3.755 0.275 RESID 580 (I): C 180.260 180.260 179.011 1.249 RESID 580 (I): CA 64.730 64.730 65.015 -0.285 RESID 580 (I): CB 38.310 38.310 37.754 0.556 RESID 580 (I): H 8.540 8.540 7.572 0.968 RESID 581 (A): N 124.510 124.510 122.823 1.687 RESID 581 (A): HA 3.970 3.970 4.056 -0.086 RESID 581 (A): C 179.000 179.000 178.795 0.205 RESID 581 (A): CA 54.840 54.840 54.741 0.099 RESID 581 (A): CB 17.500 17.500 18.359 -0.859 RESID 581 (A): H 8.120 8.120 8.168 -0.048 RESID 582 (A): N 116.250 116.250 118.673 -2.423 RESID 582 (A): HA 4.140 4.140 4.290 -0.150 RESID 582 (A): C 177.040 177.040 177.720 -0.680 RESID 582 (A): CA 52.180 52.180 51.703 0.477 RESID 582 (A): CB 19.860 19.860 18.902 0.958 RESID 582 (A): H 7.470 7.470 7.554 -0.084 RESID 583 (G): N 104.540 104.540 106.687 -2.147 RESID 583 (G): C 174.180 174.180 174.964 -0.784 RESID 583 (G): CA 44.790 44.790 45.874 -1.084 RESID 583 (G): H 7.600 7.600 7.649 -0.049 RESID 584 (I): N 118.630 118.630 117.667 0.963 RESID 584 (I): HA 3.760 3.760 4.113 -0.353 RESID 584 (I): C 175.660 175.660 175.649 0.011 RESID 584 (I): CA 61.550 61.550 62.453 -0.903 RESID 584 (I): CB 37.610 37.610 38.858 -1.248 RESID 584 (I): H 7.590 7.590 7.697 -0.107 RESID 585 (I): N 116.360 116.360 119.298 -2.938 RESID 585 (I): HA 4.170 4.170 4.337 -0.167 RESID 585 (I): C 174.370 174.370 174.750 -0.380 RESID 585 (I): CA 59.480 59.480 60.127 -0.647 RESID 585 (I): CB 39.630 39.630 40.761 -1.131 RESID 585 (I): H 6.490 6.490 7.356 -0.866 RESID 586 (R): N 125.450 125.450 125.978 -0.528 RESID 586 (R): HA 4.380 4.380 4.578 -0.198 RESID 586 (R): C 175.720 175.720 175.780 -0.060 RESID 586 (R): CA 54.920 54.920 56.093 -1.173 RESID 586 (R): CB 31.320 31.320 30.446 0.874 RESID 586 (R): H 8.500 8.500 8.602 -0.102 RESID 587 (T): N 113.710 113.710 114.087 -0.377 RESID 587 (T): HA 4.300 4.300 4.790 -0.490 RESID 587 (T): C 174.760 174.760 174.314 0.446 RESID 587 (T): CA 61.300 61.300 61.284 0.016 RESID 587 (T): CB 69.720 69.720 70.633 -0.913 RESID 587 (T): H 8.250 8.250 8.411 -0.161 RESID 588 (G): N 110.720 110.720 109.305 1.415 RESID 588 (G): C 172.820 172.820 173.183 -0.363 RESID 588 (G): CA 45.160 45.160 44.322 0.838 RESID 588 (G): H 8.230 8.230 8.842 -0.612 N HA C CA CB H RESID 521 (G): -0.448 ----- 0.720 0.929 ----- 0.252 RESID 522 (T): 1.000 -0.163 0.662 -0.611 -0.158 -0.230 RESID 523 (S): 0.998 -0.664 0.151 0.688 -0.549 0.020 RESID 524 (N): ----- -0.541 0.647 0.101 -0.603 ----- RESID 525 (E): -3.275 -0.215 1.522 0.330 -1.563 -0.434 RESID 526 (T): 3.359 0.333 0.066 -2.213 0.802 0.056 RESID 527 (P): ----- 0.181 ----- 0.050 -0.175 ----- RESID 528 (E): 1.803 -0.241 -0.250 -0.092 -0.072 -0.363 RESID 529 (E): 1.673 -0.131 0.764 -0.418 -0.042 -0.364 RESID 530 (T): 1.104 -0.208 -0.805 -0.479 0.255 1.058 RESID 531 (Y): 1.993 -0.298 -1.881 0.537 1.095 0.593 RESID 532 (Q): -1.973 -0.234 0.431 -0.348 -0.395 0.133 RESID 533 (R): -0.994 -0.092 0.096 0.008 -0.419 -0.077 RESID 534 (A): 1.892 -0.105 -0.741 -0.131 0.233 0.294 RESID 535 (M): -4.409 -0.163 -0.449 -2.387 -1.254 -0.524 RESID 536 (K): -0.663 -0.136 0.228 -0.629 -0.125 -0.102 RESID 537 (D): 1.704 -0.113 -1.083 -0.036 0.239 -0.143 RESID 538 (P): ----- -0.106 ----- -0.021 -0.032 ----- RESID 539 (E): 0.852 -0.052 0.105 -0.288 0.095 0.371 RESID 540 (V): 0.669 -0.442 -0.120 0.705 0.515 -0.329 RESID 541 (A): -0.658 -0.153 0.290 0.070 -0.353 0.885 RESID 542 (A): -3.856 -0.121 1.463 -0.110 -0.341 -0.099 RESID 543 (I): 1.578 -0.046 -0.922 0.276 0.099 -0.014 RESID 544 (M): -3.290 0.040 -0.168 -2.368 -1.617 -0.039 RESID 545 (Q): -1.839 -0.038 -0.766 -1.499 0.188 -0.321 RESID 546 (D): 5.980 0.307 0.707 -5.862 3.702 -0.927 RESID 547 (P): ----- -0.081 ----- -1.097 0.514 ----- RESID 548 (V): 1.547 -0.075 0.757 -0.252 -0.534 0.182 RESID 549 (M): 0.452 0.355 0.645 -3.761 -3.339 -0.392 RESID 550 (Q): -1.540 -0.182 0.724 -0.030 -0.900 0.467 RESID 551 (S): -1.170 -0.037 0.160 -0.354 -0.574 -0.031 RESID 552 (I): 1.575 -0.360 -0.405 0.263 0.054 0.156 RESID 553 (L): 0.029 -0.051 0.295 -0.408 -0.537 0.368 RESID 554 (Q): 1.176 0.025 -0.206 -0.344 -0.475 -0.109 RESID 555 (Q): -0.435 -0.097 0.047 -0.146 -0.063 0.021 RESID 556 (A): 0.240 -0.189 -1.325 -1.089 0.119 0.145 RESID 557 (Q): -3.356 -0.094 -1.006 -0.399 -0.241 -0.219 RESID 558 (Q): -0.956 -0.018 -0.160 -0.789 -0.624 -0.307 RESID 559 (N): -0.797 -0.128 -0.879 -0.729 -1.381 0.019 RESID 560 (P): ----- -0.067 ----- 0.083 -0.426 ----- RESID 561 (A): -1.633 -0.107 0.669 -0.395 0.036 0.149 RESID 562 (A): -0.293 -0.268 0.415 -0.585 -0.343 -0.017 RESID 563 (L): -0.963 -0.422 -0.536 0.220 0.454 0.122 RESID 564 (Q): -3.764 -0.096 -0.060 -0.759 -0.296 -0.111 RESID 565 (E): -0.992 -0.039 -0.011 -0.585 0.030 -0.462 RESID 566 (H): -1.069 0.088 0.486 0.165 1.680 -0.181 RESID 567 (M): -2.210 -0.459 -2.699 -0.670 0.310 -0.159 RESID 568 (K): -0.632 -0.067 -1.094 -0.243 -0.364 -0.458 RESID 569 (N): 0.247 0.284 -1.135 -2.061 -0.554 -0.387 RESID 570 (P): ----- -0.038 ----- -0.759 0.231 ----- RESID 571 (E): -3.118 -0.111 -0.010 -0.681 0.026 -0.833 RESID 572 (V): -1.166 -0.117 -0.217 -0.555 0.571 -0.450 RESID 573 (F): -0.794 -0.279 -0.132 0.541 -0.307 -0.221 RESID 574 (K): -1.742 0.093 -0.034 -0.127 -0.017 -0.040 RESID 575 (K): -0.405 -0.100 -0.560 0.440 0.656 -0.097 RESID 576 (I): -0.419 -0.319 -0.428 0.049 -0.793 -0.194 RESID 577 (Q): -0.557 -0.092 0.735 -0.242 -0.482 0.276 RESID 578 (T): 1.377 -0.202 -0.467 0.053 -0.303 0.025 RESID 579 (L): 0.076 -0.184 0.938 -0.128 -0.422 0.167 RESID 580 (I): 2.569 0.275 1.249 -0.285 0.556 0.968 RESID 581 (A): 1.687 -0.086 0.205 0.099 -0.859 -0.048 RESID 582 (A): -2.423 -0.150 -0.680 0.477 0.958 -0.084 RESID 583 (G): -2.147 ----- -0.784 -1.084 ----- -0.049 RESID 584 (I): 0.963 -0.353 0.011 -0.903 -1.248 -0.107 RESID 585 (I): -2.938 -0.167 -0.380 -0.647 -1.131 -0.866 RESID 586 (R): -0.528 -0.198 -0.060 -1.173 0.874 -0.102 RESID 587 (T): -0.377 -0.490 0.446 0.016 -0.913 -0.161 RESID 588 (G): 1.415 ----- -0.363 0.838 ----- -0.612 DATA CS_STAT_INFO N RMS: 1.940 ppm Count: 62 Average Difference: 0.321 +/- 1.929 ppm DATA CS_STAT_INFO HA RMS: 0.249 ppm Count: 72 Average Difference: 0.124 +/- 0.218 ppm DATA CS_STAT_INFO C RMS: 0.762 ppm Count: 63 Average Difference: 0.082 +/- 0.764 ppm DATA CS_STAT_INFO CA RMS: 1.129 ppm Count: 69 Average Difference: 0.464 +/- 1.037 ppm DATA CS_STAT_INFO CB RMS: 0.889 ppm Count: 66 Average Difference: 0.161 +/- 0.881 ppm DATA CS_STAT_INFO HN RMS: 0.383 ppm Count: 62 Average Difference: 0.063 +/- 0.381 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 520 (P): HA 4.230 4.230 4.649 -0.419 RESID 520 (P): CA 63.250 63.250 62.693 0.557 RESID 520 (P): CB 31.960 31.960 32.407 -0.447 RESID 521 (G): N 109.400 109.400 107.336 2.064 RESID 521 (G): C 174.300 174.300 175.340 -1.040 RESID 521 (G): CA 45.180 45.180 44.935 0.244 RESID 521 (G): H 8.490 8.490 8.197 0.293 RESID 522 (T): N 112.480 112.480 111.939 0.541 RESID 522 (T): HA 4.300 4.300 4.244 0.056 RESID 522 (T): C 174.690 174.690 175.903 -1.213 RESID 522 (T): CA 61.240 61.240 63.550 -2.310 RESID 522 (T): CB 69.960 69.960 69.103 0.857 RESID 522 (T): H 7.860 7.860 8.018 -0.158 RESID 523 (S): N 117.450 117.450 117.113 0.337 RESID 523 (S): HA 3.890 3.890 4.245 -0.355 RESID 523 (S): C 173.320 173.320 173.993 -0.673 RESID 523 (S): CA 58.460 58.460 59.835 -1.375 RESID 523 (S): CB 63.690 63.690 63.315 0.375 RESID 523 (S): H 8.300 8.300 7.944 0.356 RESID 524 (N): HA 4.350 4.350 4.849 -0.499 RESID 524 (N): C 174.670 174.670 173.644 1.026 RESID 524 (N): CA 53.060 53.060 52.999 0.061 RESID 524 (N): CB 38.710 38.710 38.910 -0.200 RESID 525 (E): N 120.970 120.970 122.631 -1.661 RESID 525 (E): HA 4.340 4.340 4.435 -0.095 RESID 525 (E): C 176.900 176.900 174.846 2.054 RESID 525 (E): CA 56.040 56.040 55.944 0.096 RESID 525 (E): CB 31.070 31.070 32.269 -1.199 RESID 525 (E): H 7.970 7.970 8.363 -0.393 RESID 526 (T): N 116.960 116.960 113.586 3.374 RESID 526 (T): HA 4.540 4.540 4.053 0.487 RESID 526 (T): C 173.410 173.410 173.953 -0.543 RESID 526 (T): CA 60.080 60.080 63.613 -3.533 RESID 526 (T): CB 68.500 68.500 66.664 1.836 RESID 526 (T): H 8.630 8.630 8.205 0.425 RESID 527 (P): HA 4.190 4.190 4.186 0.004 RESID 527 (P): CA 65.110 65.110 65.227 -0.117 RESID 527 (P): CB 31.580 31.580 31.801 -0.221 RESID 528 (E): N 118.610 118.610 117.496 1.114 RESID 528 (E): HA 3.980 3.980 3.943 0.037 RESID 528 (E): C 178.550 178.550 178.473 0.077 RESID 528 (E): CA 59.580 59.580 59.421 0.159 RESID 528 (E): CB 28.990 28.990 29.161 -0.171 RESID 528 (E): H 8.550 8.550 8.860 -0.310 RESID 529 (E): N 121.090 121.090 118.558 2.532 RESID 529 (E): HA 3.930 3.930 4.099 -0.169 RESID 529 (E): C 179.470 179.470 178.525 0.945 RESID 529 (E): CA 58.950 58.950 59.768 -0.818 RESID 529 (E): CB 29.480 29.480 29.489 -0.009 RESID 529 (E): H 7.870 7.870 8.359 -0.489 RESID 530 (T): N 118.050 118.050 117.045 1.005 RESID 530 (T): HA 3.750 3.750 4.042 -0.292 RESID 530 (T): C 175.770 175.770 176.764 -0.994 RESID 530 (T): CA 66.320 66.320 66.835 -0.515 RESID 530 (T): CB 68.430 68.430 68.333 0.097 RESID 530 (T): H 8.390 8.390 7.455 0.935 RESID 531 (Y): N 122.280 122.280 120.852 1.428 RESID 531 (Y): HA 3.820 3.820 4.059 -0.239 RESID 531 (Y): C 176.420 176.420 178.230 -1.810 RESID 531 (Y): CA 61.440 61.440 62.159 -0.719 RESID 531 (Y): CB 38.110 38.110 37.593 0.517 RESID 531 (Y): H 8.050 8.050 8.082 -0.032 RESID 532 (Q): N 116.250 116.250 118.101 -1.851 RESID 532 (Q): HA 3.690 3.690 3.913 -0.223 RESID 532 (Q): C 178.800 178.800 178.333 0.467 RESID 532 (Q): CA 58.620 58.620 59.010 -0.390 RESID 532 (Q): CB 28.060 28.060 28.474 -0.414 RESID 532 (Q): H 8.010 8.010 7.911 0.099 RESID 533 (R): N 118.730 118.730 119.713 -0.983 RESID 533 (R): HA 3.920 3.920 4.008 -0.088 RESID 533 (R): C 179.030 179.030 178.975 0.055 RESID 533 (R): CA 59.140 59.140 59.129 0.011 RESID 533 (R): CB 29.800 29.800 30.211 -0.411 RESID 533 (R): H 7.800 7.800 7.820 -0.020 RESID 534 (A): N 123.500 123.500 121.931 1.569 RESID 534 (A): HA 3.960 3.960 4.076 -0.116 RESID 534 (A): C 178.860 178.860 179.898 -1.038 RESID 534 (A): CA 54.670 54.670 54.726 -0.056 RESID 534 (A): CB 18.730 18.730 18.172 0.558 RESID 534 (A): H 8.210 8.210 7.981 0.229 RESID 535 (M): N 111.910 111.910 116.308 -4.398 RESID 535 (M): HA 4.020 4.020 4.202 -0.182 RESID 535 (M): C 176.890 176.890 177.292 -0.402 RESID 535 (M): CA 55.200 55.200 57.612 -2.412 RESID 535 (M): CB 31.110 31.110 32.588 -1.478 RESID 535 (M): H 7.480 7.480 7.933 -0.453 RESID 536 (K): N 116.840 116.840 117.325 -0.485 RESID 536 (K): HA 3.990 3.990 4.199 -0.209 RESID 536 (K): C 176.690 176.690 176.405 0.285 RESID 536 (K): CA 56.590 56.590 56.879 -0.289 RESID 536 (K): CB 32.340 32.340 32.578 -0.238 RESID 536 (K): H 7.180 7.180 7.325 -0.145 RESID 537 (D): N 122.680 122.680 121.325 1.355 RESID 537 (D): HA 4.800 4.800 4.891 -0.091 RESID 537 (D): C 174.720 174.720 175.302 -0.582 RESID 537 (D): CA 51.090 51.090 51.238 -0.148 RESID 537 (D): CB 41.970 41.970 41.363 0.607 RESID 537 (D): H 7.530 7.530 7.640 -0.110 RESID 538 (P): HA 4.140 4.140 4.226 -0.086 RESID 538 (P): CA 64.750 64.750 65.055 -0.305 RESID 538 (P): CB 32.120 32.120 32.039 0.081 RESID 539 (E): N 118.590 118.590 117.819 0.771 RESID 539 (E): HA 4.010 4.010 4.071 -0.061 RESID 539 (E): C 179.010 179.010 178.940 0.070 RESID 539 (E): CA 58.850 58.850 59.310 -0.461 RESID 539 (E): CB 29.340 29.340 29.051 0.289 RESID 539 (E): H 8.200 8.200 8.537 -0.337 RESID 540 (V): N 120.690 120.690 120.715 -0.025 RESID 540 (V): HA 3.230 3.230 3.499 -0.269 RESID 540 (V): C 177.740 177.740 177.752 -0.012 RESID 540 (V): CA 66.090 66.090 66.338 -0.248 RESID 540 (V): CB 31.350 31.350 31.473 -0.123 RESID 540 (V): H 7.350 7.350 7.581 -0.231 RESID 541 (A): N 121.460 121.460 122.041 -0.581 RESID 541 (A): HA 3.770 3.770 3.909 -0.139 RESID 541 (A): C 179.660 179.660 179.136 0.524 RESID 541 (A): CA 55.390 55.390 55.194 0.196 RESID 541 (A): CB 17.710 17.710 18.084 -0.374 RESID 541 (A): H 8.430 8.430 7.660 0.770 RESID 542 (A): N 117.000 117.000 120.665 -3.665 RESID 542 (A): HA 3.940 3.940 4.031 -0.091 RESID 542 (A): C 180.880 180.880 179.542 1.338 RESID 542 (A): CA 54.700 54.700 54.602 0.098 RESID 542 (A): CB 17.950 17.950 18.584 -0.634 RESID 542 (A): H 7.380 7.380 7.661 -0.281 RESID 543 (I): N 119.750 119.750 118.124 1.626 RESID 543 (I): HA 3.690 3.690 3.716 -0.026 RESID 543 (I): C 177.450 177.450 178.442 -0.992 RESID 543 (I): CA 64.960 64.960 64.974 -0.014 RESID 543 (I): CB 38.280 38.280 38.228 0.052 RESID 543 (I): H 7.380 7.380 7.602 -0.222 RESID 544 (M): N 113.830 113.830 116.852 -3.022 RESID 544 (M): HA 4.140 4.140 4.100 0.040 RESID 544 (M): C 177.680 177.680 177.769 -0.089 RESID 544 (M): CA 55.660 55.660 58.428 -2.768 RESID 544 (M): CB 30.690 30.690 32.364 -1.674 RESID 544 (M): H 7.870 7.870 8.045 -0.175 RESID 545 (Q): N 115.210 115.210 116.080 -0.870 RESID 545 (Q): HA 4.080 4.080 4.283 -0.203 RESID 545 (Q): C 175.170 175.170 175.845 -0.675 RESID 545 (Q): CA 55.440 55.440 56.101 -0.661 RESID 545 (Q): CB 28.990 28.990 29.124 -0.134 RESID 545 (Q): H 7.340 7.340 7.428 -0.088 RESID 546 (D): N 123.270 123.270 119.958 3.312 RESID 546 (D): HA 4.720 4.720 5.025 -0.305 RESID 546 (D): C 175.220 175.220 175.239 -0.019 RESID 546 (D): CA 51.340 51.340 50.741 0.599 RESID 546 (D): CB 42.380 42.380 42.507 -0.127 RESID 546 (D): H 7.320 7.320 8.030 -0.710 RESID 547 (P): HA 4.120 4.120 4.366 -0.246 RESID 547 (P): CA 64.920 64.920 63.961 0.959 RESID 547 (P): CB 32.260 32.260 32.575 -0.315 RESID 548 (V): N 119.870 119.870 119.178 0.692 RESID 548 (V): HA 3.580 3.580 3.611 -0.031 RESID 548 (V): C 179.010 179.010 177.681 1.329 RESID 548 (V): CA 66.000 66.000 66.277 -0.277 RESID 548 (V): CB 31.110 31.110 31.622 -0.511 RESID 548 (V): H 8.000 8.000 7.789 0.211 RESID 549 (M): N 118.270 118.270 116.320 1.950 RESID 549 (M): HA 4.340 4.340 3.997 0.343 RESID 549 (M): C 178.830 178.830 178.058 0.772 RESID 549 (M): CA 55.140 55.140 58.928 -3.788 RESID 549 (M): CB 28.840 28.840 32.180 -3.340 RESID 549 (M): H 7.250 7.250 7.489 -0.239 RESID 550 (Q): N 118.190 118.190 120.075 -1.885 RESID 550 (Q): HA 3.740 3.740 3.963 -0.223 RESID 550 (Q): C 178.840 178.840 178.374 0.466 RESID 550 (Q): CA 59.420 59.420 59.306 0.114 RESID 550 (Q): CB 27.660 27.660 28.416 -0.756 RESID 550 (Q): H 8.310 8.310 7.843 0.467 RESID 551 (S): N 114.010 114.010 115.980 -1.970 RESID 551 (S): HA 4.140 4.140 4.156 -0.016 RESID 551 (S): C 176.840 176.840 176.851 -0.011 RESID 551 (S): CA 61.330 61.330 62.340 -1.010 RESID 551 (S): CB 62.450 62.450 63.002 -0.552 RESID 551 (S): H 7.570 7.570 7.595 -0.025 RESID 552 (I): N 123.490 123.490 122.206 1.284 RESID 552 (I): HA 3.280 3.280 3.510 -0.230 RESID 552 (I): C 177.630 177.630 177.704 -0.074 RESID 552 (I): CA 65.680 65.680 64.943 0.737 RESID 552 (I): CB 37.720 37.720 37.378 0.342 RESID 552 (I): H 7.600 7.600 7.494 0.106 RESID 553 (L): N 119.520 119.520 119.607 -0.087 RESID 553 (L): HA 3.750 3.750 3.803 -0.053 RESID 553 (L): C 179.440 179.440 179.205 0.235 RESID 553 (L): CA 57.950 57.950 58.079 -0.129 RESID 553 (L): CB 40.700 40.700 41.304 -0.605 RESID 553 (L): H 8.330 8.330 7.827 0.503 RESID 554 (Q): N 118.590 118.590 117.257 1.333 RESID 554 (Q): HA 3.920 3.920 3.853 0.067 RESID 554 (Q): C 178.560 178.560 178.658 -0.098 RESID 554 (Q): CA 58.660 58.660 59.116 -0.456 RESID 554 (Q): CB 28.060 28.060 28.429 -0.369 RESID 554 (Q): H 7.800 7.800 7.907 -0.107 RESID 555 (Q): N 119.520 119.520 119.685 -0.165 RESID 555 (Q): HA 3.930 3.930 4.082 -0.152 RESID 555 (Q): C 178.400 178.400 178.139 0.261 RESID 555 (Q): CA 58.530 58.530 58.491 0.039 RESID 555 (Q): CB 28.790 28.790 28.425 0.365 RESID 555 (Q): H 7.990 7.990 7.985 0.005 RESID 556 (A): N 120.730 120.730 121.482 -0.752 RESID 556 (A): HA 4.110 4.110 4.399 -0.289 RESID 556 (A): C 178.310 178.310 179.638 -1.328 RESID 556 (A): CA 53.500 53.500 54.742 -1.242 RESID 556 (A): CB 18.370 18.370 18.318 0.052 RESID 556 (A): H 8.310 8.310 7.917 0.393 RESID 557 (Q): N 115.600 115.600 118.048 -2.448 RESID 557 (Q): HA 3.960 3.960 4.047 -0.087 RESID 557 (Q): C 177.260 177.260 178.606 -1.346 RESID 557 (Q): CA 57.920 57.920 58.412 -0.492 RESID 557 (Q): CB 28.480 28.480 28.587 -0.107 RESID 557 (Q): H 7.530 7.530 7.774 -0.244 RESID 558 (Q): N 115.310 115.310 116.990 -1.680 RESID 558 (Q): HA 4.180 4.180 4.147 0.033 RESID 558 (Q): C 176.030 176.030 176.551 -0.521 RESID 558 (Q): CA 56.550 56.550 57.640 -1.090 RESID 558 (Q): CB 29.320 29.320 29.809 -0.489 RESID 558 (Q): H 7.350 7.350 7.639 -0.289 RESID 559 (N): N 114.850 114.850 115.338 -0.488 RESID 559 (N): HA 4.950 4.950 5.118 -0.168 RESID 559 (N): C 172.420 172.420 173.298 -0.878 RESID 559 (N): CA 50.430 50.430 51.339 -0.909 RESID 559 (N): CB 38.880 38.880 41.174 -2.294 RESID 559 (N): H 7.900 7.900 8.079 -0.179 RESID 560 (P): HA 4.330 4.330 4.648 -0.318 RESID 560 (P): CA 65.000 65.000 64.584 0.416 RESID 560 (P): CB 31.680 31.680 32.220 -0.540 RESID 561 (A): N 119.920 119.920 120.506 -0.586 RESID 561 (A): HA 4.130 4.130 4.180 -0.050 RESID 561 (A): C 179.510 179.510 178.997 0.513 RESID 561 (A): CA 54.050 54.050 54.321 -0.271 RESID 561 (A): CB 18.050 18.050 18.206 -0.156 RESID 561 (A): H 7.850 7.850 7.851 -0.001 RESID 562 (A): N 120.790 120.790 121.777 -0.987 RESID 562 (A): HA 4.020 4.020 4.108 -0.088 RESID 562 (A): C 179.570 179.570 179.999 -0.429 RESID 562 (A): CA 54.120 54.120 55.367 -1.247 RESID 562 (A): CB 18.200 18.200 18.331 -0.131 RESID 562 (A): H 7.980 7.980 7.761 0.219 RESID 563 (L): N 116.420 116.420 116.629 -0.209 RESID 563 (L): HA 3.980 3.980 4.395 -0.415 RESID 563 (L): C 178.220 178.220 178.763 -0.543 RESID 563 (L): CA 57.640 57.640 56.673 0.967 RESID 563 (L): CB 41.690 41.690 40.463 1.227 RESID 563 (L): H 7.510 7.510 7.845 -0.335 RESID 564 (Q): N 115.510 115.510 119.734 -4.224 RESID 564 (Q): HA 3.860 3.860 3.953 -0.093 RESID 564 (Q): C 178.300 178.300 178.518 -0.218 RESID 564 (Q): CA 58.720 58.720 59.361 -0.641 RESID 564 (Q): CB 28.020 28.020 28.515 -0.495 RESID 564 (Q): H 7.510 7.510 7.908 -0.398 RESID 565 (E): N 117.680 117.680 118.320 -0.640 RESID 565 (E): HA 3.900 3.900 3.970 -0.070 RESID 565 (E): C 179.070 179.070 179.181 -0.111 RESID 565 (E): CA 58.380 58.380 58.886 -0.506 RESID 565 (E): CB 28.990 28.990 29.040 -0.050 RESID 565 (E): H 7.440 7.440 7.898 -0.458 RESID 566 (H): N 118.220 118.220 119.791 -1.571 RESID 566 (H): HA 4.380 4.380 4.312 0.068 RESID 566 (H): C 177.280 177.280 177.038 0.242 RESID 566 (H): CA 58.860 58.860 59.239 -0.378 RESID 566 (H): CB 31.440 31.440 29.807 1.633 RESID 566 (H): H 7.420 7.420 7.520 -0.100 RESID 567 (M): N 115.200 115.200 117.059 -1.859 RESID 567 (M): HA 3.840 3.840 4.329 -0.489 RESID 567 (M): C 175.260 175.260 177.409 -2.149 RESID 567 (M): CA 57.840 57.840 58.410 -0.570 RESID 567 (M): CB 33.080 33.080 32.852 0.228 RESID 567 (M): H 7.710 7.710 7.802 -0.092 RESID 568 (K): N 116.040 116.040 116.161 -0.121 RESID 568 (K): HA 3.960 3.960 4.043 -0.083 RESID 568 (K): C 176.220 176.220 177.299 -1.079 RESID 568 (K): CA 57.390 57.390 57.538 -0.148 RESID 568 (K): CB 32.220 32.220 32.374 -0.154 RESID 568 (K): H 7.140 7.140 7.464 -0.324 RESID 569 (N): N 119.600 119.600 118.588 1.012 RESID 569 (N): HA 5.020 5.020 4.817 0.203 RESID 569 (N): C 173.920 173.920 175.159 -1.239 RESID 569 (N): CA 49.950 49.950 52.186 -2.236 RESID 569 (N): CB 39.000 39.000 40.149 -1.149 RESID 569 (N): H 7.480 7.480 7.485 -0.005 RESID 570 (P): HA 4.260 4.260 4.382 -0.122 RESID 570 (P): CA 65.110 65.110 65.686 -0.576 RESID 570 (P): CB 32.270 32.270 32.208 0.062 RESID 571 (E): N 116.870 116.870 118.583 -1.713 RESID 571 (E): HA 4.070 4.070 4.152 -0.082 RESID 571 (E): C 178.830 178.830 179.025 -0.195 RESID 571 (E): CA 58.880 58.880 59.338 -0.458 RESID 571 (E): CB 29.430 29.430 29.585 -0.155 RESID 571 (E): H 7.960 7.960 8.371 -0.411 RESID 572 (V): N 118.290 118.290 119.245 -0.955 RESID 572 (V): HA 3.660 3.660 3.799 -0.139 RESID 572 (V): C 177.620 177.620 177.847 -0.227 RESID 572 (V): CA 65.100 65.100 66.093 -0.993 RESID 572 (V): CB 32.210 32.210 31.472 0.738 RESID 572 (V): H 7.330 7.330 7.742 -0.412 RESID 573 (F): N 121.090 121.090 122.110 -1.020 RESID 573 (F): HA 3.890 3.890 4.013 -0.123 RESID 573 (F): C 176.760 176.760 176.959 -0.199 RESID 573 (F): CA 62.230 62.230 62.062 0.168 RESID 573 (F): CB 38.620 38.620 38.774 -0.154 RESID 573 (F): H 8.700 8.700 8.501 0.199 RESID 574 (K): N 116.910 116.910 119.696 -2.786 RESID 574 (K): HA 3.790 3.790 3.778 0.012 RESID 574 (K): C 178.980 178.980 178.675 0.305 RESID 574 (K): CA 59.480 59.480 59.950 -0.470 RESID 574 (K): CB 32.200 32.200 32.379 -0.179 RESID 574 (K): H 7.800 7.800 7.809 -0.009 RESID 575 (K): N 119.120 119.120 118.962 0.158 RESID 575 (K): HA 3.910 3.910 3.988 -0.078 RESID 575 (K): C 178.520 178.520 179.092 -0.572 RESID 575 (K): CA 59.950 59.950 59.473 0.477 RESID 575 (K): CB 33.060 33.060 32.252 0.808 RESID 575 (K): H 7.170 7.170 7.292 -0.122 RESID 576 (I): N 119.180 119.180 119.143 0.037 RESID 576 (I): HA 3.320 3.320 3.691 -0.371 RESID 576 (I): C 177.820 177.820 178.184 -0.364 RESID 576 (I): CA 64.530 64.530 63.831 0.699 RESID 576 (I): CB 36.250 36.250 36.799 -0.549 RESID 576 (I): H 8.300 8.300 8.467 -0.167 RESID 577 (Q): N 118.000 118.000 118.628 -0.628 RESID 577 (Q): HA 3.670 3.670 3.733 -0.063 RESID 577 (Q): C 179.250 179.250 178.492 0.758 RESID 577 (Q): CA 59.120 59.120 59.289 -0.169 RESID 577 (Q): CB 27.840 27.840 28.254 -0.414 RESID 577 (Q): H 8.180 8.180 7.790 0.390 RESID 578 (T): N 118.670 118.670 116.615 2.055 RESID 578 (T): HA 3.760 3.760 3.971 -0.211 RESID 578 (T): C 176.060 176.060 176.561 -0.501 RESID 578 (T): CA 66.890 66.890 66.513 0.377 RESID 578 (T): CB 68.030 68.030 68.265 -0.235 RESID 578 (T): H 7.780 7.780 7.572 0.208 RESID 579 (L): N 120.680 120.680 120.645 0.035 RESID 579 (L): HA 3.850 3.850 3.923 -0.073 RESID 579 (L): C 179.590 179.590 178.809 0.781 RESID 579 (L): CA 57.650 57.650 57.663 -0.013 RESID 579 (L): CB 40.980 40.980 41.104 -0.124 RESID 579 (L): H 7.620 7.620 7.289 0.331 RESID 580 (I): N 122.880 122.880 120.407 2.473 RESID 580 (I): HA 4.030 4.030 3.890 0.140 RESID 580 (I): C 180.260 180.260 179.137 1.123 RESID 580 (I): CA 64.730 64.730 64.839 -0.109 RESID 580 (I): CB 38.310 38.310 37.668 0.642 RESID 580 (I): H 8.540 8.540 7.603 0.937 RESID 581 (A): N 124.510 124.510 122.776 1.734 RESID 581 (A): HA 3.970 3.970 4.001 -0.031 RESID 581 (A): C 179.000 179.000 178.669 0.331 RESID 581 (A): CA 54.840 54.840 54.823 0.017 RESID 581 (A): CB 17.500 17.500 18.099 -0.599 RESID 581 (A): H 8.120 8.120 8.036 0.084 RESID 582 (A): N 116.250 116.250 117.701 -1.451 RESID 582 (A): HA 4.140 4.140 4.087 0.053 RESID 582 (A): C 177.040 177.040 177.447 -0.407 RESID 582 (A): CA 52.180 52.180 52.015 0.165 RESID 582 (A): CB 19.860 19.860 19.280 0.580 RESID 582 (A): H 7.470 7.470 7.332 0.138 RESID 583 (G): N 104.540 104.540 105.923 -1.383 RESID 583 (G): C 174.180 174.180 174.936 -0.756 RESID 583 (G): CA 44.790 44.790 46.052 -1.262 RESID 583 (G): H 7.600 7.600 7.775 -0.175 RESID 584 (I): N 118.630 118.630 117.267 1.363 RESID 584 (I): HA 3.760 3.760 3.637 0.123 RESID 584 (I): C 175.660 175.660 175.379 0.281 RESID 584 (I): CA 61.550 61.550 62.338 -0.788 RESID 584 (I): CB 37.610 37.610 38.325 -0.715 RESID 584 (I): H 7.590 7.590 7.654 -0.064 RESID 585 (I): N 116.360 116.360 118.785 -2.425 RESID 585 (I): HA 4.170 4.170 4.313 -0.143 RESID 585 (I): C 174.370 174.370 174.517 -0.147 RESID 585 (I): CA 59.480 59.480 59.955 -0.475 RESID 585 (I): CB 39.630 39.630 41.015 -1.385 RESID 585 (I): H 6.490 6.490 7.217 -0.727 RESID 586 (R): N 125.450 125.450 125.924 -0.474 RESID 586 (R): HA 4.380 4.380 4.593 -0.213 RESID 586 (R): C 175.720 175.720 175.687 0.033 RESID 586 (R): CA 54.920 54.920 56.023 -1.103 RESID 586 (R): CB 31.320 31.320 31.177 0.143 RESID 586 (R): H 8.500 8.500 8.596 -0.096 RESID 587 (T): N 113.710 113.710 113.003 0.707 RESID 587 (T): HA 4.300 4.300 4.658 -0.358 RESID 587 (T): C 174.760 174.760 174.521 0.239 RESID 587 (T): CA 61.300 61.300 61.150 0.150 RESID 587 (T): CB 69.720 69.720 70.342 -0.622 RESID 587 (T): H 8.250 8.250 8.282 -0.032 RESID 588 (G): N 110.720 110.720 109.342 1.378 RESID 588 (G): C 172.820 172.820 174.217 -1.397 RESID 588 (G): CA 45.160 45.160 44.907 0.253 RESID 588 (G): H 8.230 8.230 8.365 -0.135 N HA C CA CB H RESID 521 (G): 2.064 ----- -1.040 0.244 ----- 0.293 RESID 522 (T): 0.541 0.056 -1.213 -2.310 0.857 -0.158 RESID 523 (S): 0.337 -0.355 -0.673 -1.375 0.375 0.356 RESID 524 (N): ----- -0.499 1.026 0.061 -0.200 ----- RESID 525 (E): -1.661 -0.095 2.054 0.096 -1.199 -0.393 RESID 526 (T): 3.374 0.487 -0.543 -3.533 1.836 0.425 RESID 527 (P): ----- 0.004 ----- -0.117 -0.221 ----- RESID 528 (E): 1.114 0.037 0.077 0.159 -0.171 -0.310 RESID 529 (E): 2.532 -0.169 0.945 -0.818 -0.009 -0.489 RESID 530 (T): 1.005 -0.292 -0.994 -0.515 0.097 0.935 RESID 531 (Y): 1.428 -0.239 -1.810 -0.719 0.517 -0.032 RESID 532 (Q): -1.851 -0.223 0.467 -0.390 -0.414 0.099 RESID 533 (R): -0.983 -0.088 0.055 0.011 -0.411 -0.020 RESID 534 (A): 1.569 -0.116 -1.038 -0.056 0.558 0.229 RESID 535 (M): -4.398 -0.182 -0.402 -2.412 -1.478 -0.453 RESID 536 (K): -0.485 -0.209 0.285 -0.289 -0.238 -0.145 RESID 537 (D): 1.355 -0.091 -0.582 -0.148 0.607 -0.110 RESID 538 (P): ----- -0.086 ----- -0.305 0.081 ----- RESID 539 (E): 0.771 -0.061 0.070 -0.461 0.289 -0.337 RESID 540 (V): -0.025 -0.269 -0.012 -0.248 -0.123 -0.231 RESID 541 (A): -0.581 -0.139 0.524 0.196 -0.374 0.770 RESID 542 (A): -3.665 -0.091 1.338 0.098 -0.634 -0.281 RESID 543 (I): 1.626 -0.026 -0.992 -0.014 0.052 -0.222 RESID 544 (M): -3.022 0.040 -0.089 -2.768 -1.674 -0.175 RESID 545 (Q): -0.870 -0.203 -0.675 -0.661 -0.134 -0.088 RESID 546 (D): 3.312 -0.305 -0.019 0.599 -0.127 -0.710 RESID 547 (P): ----- -0.246 ----- 0.959 -0.315 ----- RESID 548 (V): 0.692 -0.031 1.329 -0.277 -0.511 0.211 RESID 549 (M): 1.950 0.343 0.772 -3.788 -3.340 -0.239 RESID 550 (Q): -1.885 -0.223 0.466 0.114 -0.756 0.467 RESID 551 (S): -1.970 -0.016 -0.011 -1.010 -0.552 -0.025 RESID 552 (I): 1.284 -0.230 -0.074 0.737 0.342 0.106 RESID 553 (L): -0.087 -0.053 0.235 -0.129 -0.605 0.503 RESID 554 (Q): 1.333 0.067 -0.098 -0.456 -0.369 -0.107 RESID 555 (Q): -0.165 -0.152 0.261 0.039 0.365 0.005 RESID 556 (A): -0.752 -0.289 -1.328 -1.242 0.052 0.393 RESID 557 (Q): -2.448 -0.087 -1.346 -0.492 -0.107 -0.244 RESID 558 (Q): -1.680 0.033 -0.521 -1.090 -0.489 -0.289 RESID 559 (N): -0.488 -0.168 -0.878 -0.909 -2.294 -0.179 RESID 560 (P): ----- -0.318 ----- 0.416 -0.540 ----- RESID 561 (A): -0.586 -0.050 0.513 -0.271 -0.156 -0.001 RESID 562 (A): -0.987 -0.088 -0.429 -1.247 -0.131 0.219 RESID 563 (L): -0.209 -0.415 -0.543 0.967 1.227 -0.335 RESID 564 (Q): -4.224 -0.093 -0.218 -0.641 -0.495 -0.398 RESID 565 (E): -0.640 -0.070 -0.111 -0.506 -0.050 -0.458 RESID 566 (H): -1.571 0.068 0.242 -0.378 1.633 -0.100 RESID 567 (M): -1.859 -0.489 -2.149 -0.570 0.228 -0.092 RESID 568 (K): -0.121 -0.083 -1.079 -0.148 -0.154 -0.324 RESID 569 (N): 1.012 0.203 -1.239 -2.236 -1.149 -0.005 RESID 570 (P): ----- -0.122 ----- -0.576 0.062 ----- RESID 571 (E): -1.713 -0.082 -0.195 -0.458 -0.155 -0.411 RESID 572 (V): -0.955 -0.139 -0.227 -0.993 0.738 -0.412 RESID 573 (F): -1.020 -0.123 -0.199 0.168 -0.154 0.199 RESID 574 (K): -2.786 0.012 0.305 -0.470 -0.179 -0.009 RESID 575 (K): 0.158 -0.078 -0.572 0.477 0.808 -0.122 RESID 576 (I): 0.037 -0.371 -0.364 0.699 -0.549 -0.167 RESID 577 (Q): -0.628 -0.063 0.758 -0.169 -0.414 0.390 RESID 578 (T): 2.055 -0.211 -0.501 0.377 -0.235 0.208 RESID 579 (L): 0.035 -0.073 0.781 -0.013 -0.124 0.331 RESID 580 (I): 2.473 0.140 1.123 -0.109 0.642 0.937 RESID 581 (A): 1.734 -0.031 0.331 0.017 -0.599 0.084 RESID 582 (A): -1.451 0.053 -0.407 0.165 0.580 0.138 RESID 583 (G): -1.383 ----- -0.756 -1.262 ----- -0.175 RESID 584 (I): 1.363 0.123 0.281 -0.788 -0.715 -0.064 RESID 585 (I): -2.425 -0.143 -0.147 -0.475 -1.385 -0.727 RESID 586 (R): -0.474 -0.213 0.033 -1.103 0.143 -0.096 RESID 587 (T): 0.707 -0.358 0.239 0.150 -0.622 -0.032 RESID 588 (G): 1.378 ----- -1.397 0.253 ----- -0.135 DATA CS_STAT_INFO N RMS: 1.740 ppm Count: 62 Average Difference: 0.207 +/- 1.742 ppm DATA CS_STAT_INFO HA RMS: 0.212 ppm Count: 72 Average Difference: 0.110 +/- 0.182 ppm DATA CS_STAT_INFO C RMS: 0.807 ppm Count: 63 Average Difference: 0.164 +/- 0.796 ppm DATA CS_STAT_INFO CA RMS: 1.027 ppm Count: 69 Average Difference: 0.455 +/- 0.928 ppm DATA CS_STAT_INFO CB RMS: 0.813 ppm Count: 66 Average Difference: 0.196 +/- 0.795 ppm DATA CS_STAT_INFO HN RMS: 0.343 ppm Count: 62 Average Difference: 0.032 +/- 0.345 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 520 (P): HA 4.230 4.230 4.639 -0.409 RESID 520 (P): CA 63.250 63.250 62.775 0.475 RESID 520 (P): CB 31.960 31.960 33.027 -1.067 RESID 521 (G): N 109.400 109.400 109.135 0.265 RESID 521 (G): C 174.300 174.300 174.509 -0.209 RESID 521 (G): CA 45.180 45.180 45.025 0.155 RESID 521 (G): H 8.490 8.490 8.268 0.222 RESID 522 (T): N 112.480 112.480 113.228 -0.748 RESID 522 (T): HA 4.300 4.300 4.364 -0.064 RESID 522 (T): C 174.690 174.690 175.688 -0.998 RESID 522 (T): CA 61.240 61.240 63.665 -2.425 RESID 522 (T): CB 69.960 69.960 69.262 0.698 RESID 522 (T): H 7.860 7.860 7.907 -0.047 RESID 523 (S): N 117.450 117.450 116.585 0.865 RESID 523 (S): HA 3.890 3.890 4.332 -0.442 RESID 523 (S): C 173.320 173.320 174.304 -0.984 RESID 523 (S): CA 58.460 58.460 60.123 -1.663 RESID 523 (S): CB 63.690 63.690 63.068 0.622 RESID 523 (S): H 8.300 8.300 8.116 0.184 RESID 524 (N): HA 4.350 4.350 4.828 -0.478 RESID 524 (N): C 174.670 174.670 173.662 1.008 RESID 524 (N): CA 53.060 53.060 52.657 0.403 RESID 524 (N): CB 38.710 38.710 39.910 -1.200 RESID 525 (E): N 120.970 120.970 122.032 -1.062 RESID 525 (E): HA 4.340 4.340 4.374 -0.034 RESID 525 (E): C 176.900 176.900 177.077 -0.177 RESID 525 (E): CA 56.040 56.040 56.407 -0.367 RESID 525 (E): CB 31.070 31.070 30.513 0.557 RESID 525 (E): H 7.970 7.970 8.600 -0.630 RESID 526 (T): N 116.960 116.960 116.027 0.933 RESID 526 (T): HA 4.540 4.540 4.691 -0.151 RESID 526 (T): C 173.410 173.410 174.079 -0.669 RESID 526 (T): CA 60.080 60.080 58.918 1.162 RESID 526 (T): CB 68.500 68.500 68.576 -0.076 RESID 526 (T): H 8.630 8.630 8.367 0.263 RESID 527 (P): HA 4.190 4.190 4.309 -0.119 RESID 527 (P): CA 65.110 65.110 64.713 0.397 RESID 527 (P): CB 31.580 31.580 31.797 -0.217 RESID 528 (E): N 118.610 118.610 117.184 1.426 RESID 528 (E): HA 3.980 3.980 3.848 0.132 RESID 528 (E): C 178.550 178.550 178.137 0.413 RESID 528 (E): CA 59.580 59.580 59.427 0.153 RESID 528 (E): CB 28.990 28.990 29.204 -0.214 RESID 528 (E): H 8.550 8.550 8.708 -0.158 RESID 529 (E): N 121.090 121.090 119.132 1.958 RESID 529 (E): HA 3.930 3.930 4.098 -0.168 RESID 529 (E): C 179.470 179.470 178.800 0.670 RESID 529 (E): CA 58.950 58.950 59.323 -0.373 RESID 529 (E): CB 29.480 29.480 29.607 -0.127 RESID 529 (E): H 7.870 7.870 7.588 0.282 RESID 530 (T): N 118.050 118.050 117.172 0.878 RESID 530 (T): HA 3.750 3.750 4.020 -0.270 RESID 530 (T): C 175.770 175.770 176.660 -0.890 RESID 530 (T): CA 66.320 66.320 67.225 -0.906 RESID 530 (T): CB 68.430 68.430 68.947 -0.517 RESID 530 (T): H 8.390 8.390 7.532 0.858 RESID 531 (Y): N 122.280 122.280 120.633 1.647 RESID 531 (Y): HA 3.820 3.820 4.058 -0.238 RESID 531 (Y): C 176.420 176.420 178.242 -1.822 RESID 531 (Y): CA 61.440 61.440 61.705 -0.265 RESID 531 (Y): CB 38.110 38.110 37.601 0.509 RESID 531 (Y): H 8.050 8.050 8.133 -0.083 RESID 532 (Q): N 116.250 116.250 117.684 -1.434 RESID 532 (Q): HA 3.690 3.690 3.958 -0.268 RESID 532 (Q): C 178.800 178.800 178.555 0.245 RESID 532 (Q): CA 58.620 58.620 58.800 -0.180 RESID 532 (Q): CB 28.060 28.060 28.225 -0.165 RESID 532 (Q): H 8.010 8.010 7.856 0.154 RESID 533 (R): N 118.730 118.730 119.843 -1.113 RESID 533 (R): HA 3.920 3.920 4.023 -0.103 RESID 533 (R): C 179.030 179.030 178.904 0.126 RESID 533 (R): CA 59.140 59.140 59.102 0.038 RESID 533 (R): CB 29.800 29.800 30.227 -0.427 RESID 533 (R): H 7.800 7.800 7.876 -0.076 RESID 534 (A): N 123.500 123.500 121.521 1.979 RESID 534 (A): HA 3.960 3.960 4.019 -0.059 RESID 534 (A): C 178.860 178.860 179.471 -0.611 RESID 534 (A): CA 54.670 54.670 54.725 -0.055 RESID 534 (A): CB 18.730 18.730 18.387 0.343 RESID 534 (A): H 8.210 8.210 7.985 0.225 RESID 535 (M): N 111.910 111.910 116.306 -4.396 RESID 535 (M): HA 4.020 4.020 4.192 -0.172 RESID 535 (M): C 176.890 176.890 177.420 -0.530 RESID 535 (M): CA 55.200 55.200 57.591 -2.391 RESID 535 (M): CB 31.110 31.110 32.565 -1.455 RESID 535 (M): H 7.480 7.480 7.928 -0.448 RESID 536 (K): N 116.840 116.840 117.344 -0.504 RESID 536 (K): HA 3.990 3.990 4.186 -0.196 RESID 536 (K): C 176.690 176.690 176.339 0.351 RESID 536 (K): CA 56.590 56.590 56.948 -0.358 RESID 536 (K): CB 32.340 32.340 32.482 -0.142 RESID 536 (K): H 7.180 7.180 7.328 -0.148 RESID 537 (D): N 122.680 122.680 120.990 1.690 RESID 537 (D): HA 4.800 4.800 4.899 -0.099 RESID 537 (D): C 174.720 174.720 175.246 -0.526 RESID 537 (D): CA 51.090 51.090 51.066 0.024 RESID 537 (D): CB 41.970 41.970 41.436 0.534 RESID 537 (D): H 7.530 7.530 7.592 -0.062 RESID 538 (P): HA 4.140 4.140 4.259 -0.119 RESID 538 (P): CA 64.750 64.750 64.909 -0.159 RESID 538 (P): CB 32.120 32.120 32.105 0.015 RESID 539 (E): N 118.590 118.590 117.709 0.881 RESID 539 (E): HA 4.010 4.010 4.067 -0.057 RESID 539 (E): C 179.010 179.010 178.843 0.167 RESID 539 (E): CA 58.850 58.850 59.001 -0.151 RESID 539 (E): CB 29.340 29.340 29.268 0.072 RESID 539 (E): H 8.200 8.200 7.968 0.232 RESID 540 (V): N 120.690 120.690 120.476 0.214 RESID 540 (V): HA 3.230 3.230 3.508 -0.278 RESID 540 (V): C 177.740 177.740 177.585 0.155 RESID 540 (V): CA 66.090 66.090 66.273 -0.183 RESID 540 (V): CB 31.350 31.350 31.535 -0.185 RESID 540 (V): H 7.350 7.350 7.520 -0.170 RESID 541 (A): N 121.460 121.460 121.861 -0.401 RESID 541 (A): HA 3.770 3.770 3.898 -0.128 RESID 541 (A): C 179.660 179.660 178.998 0.662 RESID 541 (A): CA 55.390 55.390 55.145 0.245 RESID 541 (A): CB 17.710 17.710 18.011 -0.301 RESID 541 (A): H 8.430 8.430 7.490 0.940 RESID 542 (A): N 117.000 117.000 121.018 -4.018 RESID 542 (A): HA 3.940 3.940 4.015 -0.075 RESID 542 (A): C 180.880 180.880 179.163 1.717 RESID 542 (A): CA 54.700 54.700 54.824 -0.124 RESID 542 (A): CB 17.950 17.950 18.391 -0.441 RESID 542 (A): H 7.380 7.380 7.597 -0.217 RESID 543 (I): N 119.750 119.750 117.275 2.475 RESID 543 (I): HA 3.690 3.690 3.698 -0.008 RESID 543 (I): C 177.450 177.450 178.811 -1.361 RESID 543 (I): CA 64.960 64.960 64.666 0.294 RESID 543 (I): CB 38.280 38.280 38.082 0.198 RESID 543 (I): H 7.380 7.380 7.426 -0.046 RESID 544 (M): N 113.830 113.830 117.794 -3.964 RESID 544 (M): HA 4.140 4.140 4.090 0.050 RESID 544 (M): C 177.680 177.680 177.846 -0.166 RESID 544 (M): CA 55.660 55.660 58.637 -2.977 RESID 544 (M): CB 30.690 30.690 32.581 -1.891 RESID 544 (M): H 7.870 7.870 7.698 0.172 RESID 545 (Q): N 115.210 115.210 115.078 0.132 RESID 545 (Q): HA 4.080 4.080 4.375 -0.295 RESID 545 (Q): C 175.170 175.170 175.644 -0.474 RESID 545 (Q): CA 55.440 55.440 55.971 -0.531 RESID 545 (Q): CB 28.990 28.990 29.212 -0.223 RESID 545 (Q): H 7.340 7.340 7.465 -0.125 RESID 546 (D): N 123.270 123.270 119.656 3.614 RESID 546 (D): HA 4.720 4.720 5.022 -0.302 RESID 546 (D): C 175.220 175.220 175.203 0.017 RESID 546 (D): CA 51.340 51.340 50.776 0.564 RESID 546 (D): CB 42.380 42.380 43.124 -0.744 RESID 546 (D): H 7.320 7.320 7.716 -0.396 RESID 547 (P): HA 4.120 4.120 4.368 -0.248 RESID 547 (P): CA 64.920 64.920 63.979 0.941 RESID 547 (P): CB 32.260 32.260 32.654 -0.395 RESID 548 (V): N 119.870 119.870 119.401 0.469 RESID 548 (V): HA 3.580 3.580 3.661 -0.081 RESID 548 (V): C 179.010 179.010 178.002 1.008 RESID 548 (V): CA 66.000 66.000 66.252 -0.252 RESID 548 (V): CB 31.110 31.110 31.677 -0.567 RESID 548 (V): H 8.000 8.000 7.814 0.186 RESID 549 (M): N 118.270 118.270 116.782 1.488 RESID 549 (M): HA 4.340 4.340 3.962 0.378 RESID 549 (M): C 178.830 178.830 178.133 0.697 RESID 549 (M): CA 55.140 55.140 58.668 -3.528 RESID 549 (M): CB 28.840 28.840 32.221 -3.381 RESID 549 (M): H 7.250 7.250 7.880 -0.630 RESID 550 (Q): N 118.190 118.190 119.393 -1.203 RESID 550 (Q): HA 3.740 3.740 3.948 -0.208 RESID 550 (Q): C 178.840 178.840 177.983 0.857 RESID 550 (Q): CA 59.420 59.420 59.142 0.278 RESID 550 (Q): CB 27.660 27.660 28.250 -0.590 RESID 550 (Q): H 8.310 8.310 8.358 -0.048 RESID 551 (S): N 114.010 114.010 115.537 -1.527 RESID 551 (S): HA 4.140 4.140 4.242 -0.102 RESID 551 (S): C 176.840 176.840 176.622 0.218 RESID 551 (S): CA 61.330 61.330 61.478 -0.148 RESID 551 (S): CB 62.450 62.450 63.035 -0.585 RESID 551 (S): H 7.570 7.570 7.658 -0.088 RESID 552 (I): N 123.490 123.490 122.838 0.652 RESID 552 (I): HA 3.280 3.280 3.474 -0.194 RESID 552 (I): C 177.630 177.630 177.803 -0.173 RESID 552 (I): CA 65.680 65.680 64.852 0.828 RESID 552 (I): CB 37.720 37.720 37.311 0.409 RESID 552 (I): H 7.600 7.600 7.432 0.168 RESID 553 (L): N 119.520 119.520 119.380 0.140 RESID 553 (L): HA 3.750 3.750 3.793 -0.043 RESID 553 (L): C 179.440 179.440 179.016 0.424 RESID 553 (L): CA 57.950 57.950 58.031 -0.081 RESID 553 (L): CB 40.700 40.700 41.217 -0.517 RESID 553 (L): H 8.330 8.330 7.737 0.593 RESID 554 (Q): N 118.590 118.590 119.120 -0.530 RESID 554 (Q): HA 3.920 3.920 4.041 -0.121 RESID 554 (Q): C 178.560 178.560 178.731 -0.171 RESID 554 (Q): CA 58.660 58.660 58.932 -0.272 RESID 554 (Q): CB 28.060 28.060 28.648 -0.588 RESID 554 (Q): H 7.800 7.800 7.784 0.016 RESID 555 (Q): N 119.520 119.520 118.689 0.831 RESID 555 (Q): HA 3.930 3.930 4.003 -0.073 RESID 555 (Q): C 178.400 178.400 178.496 -0.096 RESID 555 (Q): CA 58.530 58.530 58.579 -0.049 RESID 555 (Q): CB 28.790 28.790 28.611 0.179 RESID 555 (Q): H 7.990 7.990 8.023 -0.033 RESID 556 (A): N 120.730 120.730 121.359 -0.629 RESID 556 (A): HA 4.110 4.110 4.356 -0.246 RESID 556 (A): C 178.310 178.310 179.705 -1.395 RESID 556 (A): CA 53.500 53.500 54.790 -1.290 RESID 556 (A): CB 18.370 18.370 18.357 0.013 RESID 556 (A): H 8.310 8.310 8.054 0.256 RESID 557 (Q): N 115.600 115.600 117.464 -1.864 RESID 557 (Q): HA 3.960 3.960 4.006 -0.046 RESID 557 (Q): C 177.260 177.260 178.664 -1.404 RESID 557 (Q): CA 57.920 57.920 58.286 -0.366 RESID 557 (Q): CB 28.480 28.480 28.618 -0.138 RESID 557 (Q): H 7.530 7.530 7.731 -0.201 RESID 558 (Q): N 115.310 115.310 117.003 -1.693 RESID 558 (Q): HA 4.180 4.180 4.140 0.040 RESID 558 (Q): C 176.030 176.030 176.425 -0.395 RESID 558 (Q): CA 56.550 56.550 57.677 -1.127 RESID 558 (Q): CB 29.320 29.320 29.869 -0.549 RESID 558 (Q): H 7.350 7.350 7.572 -0.222 RESID 559 (N): N 114.850 114.850 114.865 -0.015 RESID 559 (N): HA 4.950 4.950 5.058 -0.108 RESID 559 (N): C 172.420 172.420 173.204 -0.784 RESID 559 (N): CA 50.430 50.430 51.616 -1.186 RESID 559 (N): CB 38.880 38.880 41.269 -2.389 RESID 559 (N): H 7.900 7.900 8.063 -0.163 RESID 560 (P): HA 4.330 4.330 4.605 -0.275 RESID 560 (P): CA 65.000 65.000 64.722 0.278 RESID 560 (P): CB 31.680 31.680 32.271 -0.591 RESID 561 (A): N 119.920 119.920 120.151 -0.231 RESID 561 (A): HA 4.130 4.130 4.169 -0.039 RESID 561 (A): C 179.510 179.510 179.022 0.488 RESID 561 (A): CA 54.050 54.050 54.310 -0.260 RESID 561 (A): CB 18.050 18.050 18.185 -0.135 RESID 561 (A): H 7.850 7.850 7.631 0.219 RESID 562 (A): N 120.790 120.790 121.767 -0.977 RESID 562 (A): HA 4.020 4.020 4.181 -0.161 RESID 562 (A): C 179.570 179.570 179.779 -0.209 RESID 562 (A): CA 54.120 54.120 54.975 -0.855 RESID 562 (A): CB 18.200 18.200 18.591 -0.391 RESID 562 (A): H 7.980 7.980 7.657 0.323 RESID 563 (L): N 116.420 116.420 116.889 -0.469 RESID 563 (L): HA 3.980 3.980 4.401 -0.421 RESID 563 (L): C 178.220 178.220 178.812 -0.592 RESID 563 (L): CA 57.640 57.640 56.649 0.991 RESID 563 (L): CB 41.690 41.690 40.446 1.244 RESID 563 (L): H 7.510 7.510 7.855 -0.345 RESID 564 (Q): N 115.510 115.510 119.803 -4.293 RESID 564 (Q): HA 3.860 3.860 3.940 -0.080 RESID 564 (Q): C 178.300 178.300 178.478 -0.178 RESID 564 (Q): CA 58.720 58.720 59.412 -0.692 RESID 564 (Q): CB 28.020 28.020 28.489 -0.469 RESID 564 (Q): H 7.510 7.510 7.950 -0.440 RESID 565 (E): N 117.680 117.680 118.125 -0.445 RESID 565 (E): HA 3.900 3.900 3.959 -0.059 RESID 565 (E): C 179.070 179.070 179.218 -0.148 RESID 565 (E): CA 58.380 58.380 58.867 -0.487 RESID 565 (E): CB 28.990 28.990 29.044 -0.054 RESID 565 (E): H 7.440 7.440 7.821 -0.381 RESID 566 (H): N 118.220 118.220 119.473 -1.253 RESID 566 (H): HA 4.380 4.380 4.375 0.005 RESID 566 (H): C 177.280 177.280 177.752 -0.472 RESID 566 (H): CA 58.860 58.860 59.137 -0.277 RESID 566 (H): CB 31.440 31.440 29.794 1.646 RESID 566 (H): H 7.420 7.420 7.488 -0.068 RESID 567 (M): N 115.200 115.200 118.293 -3.093 RESID 567 (M): HA 3.840 3.840 4.360 -0.520 RESID 567 (M): C 175.260 175.260 177.409 -2.149 RESID 567 (M): CA 57.840 57.840 58.718 -0.878 RESID 567 (M): CB 33.080 33.080 32.837 0.243 RESID 567 (M): H 7.710 7.710 7.954 -0.244 RESID 568 (K): N 116.040 116.040 116.113 -0.073 RESID 568 (K): HA 3.960 3.960 4.091 -0.131 RESID 568 (K): C 176.220 176.220 176.830 -0.610 RESID 568 (K): CA 57.390 57.390 57.380 0.009 RESID 568 (K): CB 32.220 32.220 32.420 -0.200 RESID 568 (K): H 7.140 7.140 7.569 -0.428 RESID 569 (N): N 119.600 119.600 118.176 1.424 RESID 569 (N): HA 5.020 5.020 4.842 0.178 RESID 569 (N): C 173.920 173.920 175.291 -1.371 RESID 569 (N): CA 49.950 49.950 51.593 -1.643 RESID 569 (N): CB 39.000 39.000 39.920 -0.920 RESID 569 (N): H 7.480 7.480 7.425 0.055 RESID 570 (P): HA 4.260 4.260 4.342 -0.082 RESID 570 (P): CA 65.110 65.110 65.732 -0.622 RESID 570 (P): CB 32.270 32.270 32.050 0.220 RESID 571 (E): N 116.870 116.870 118.532 -1.662 RESID 571 (E): HA 4.070 4.070 4.153 -0.083 RESID 571 (E): C 178.830 178.830 178.709 0.121 RESID 571 (E): CA 58.880 58.880 59.557 -0.677 RESID 571 (E): CB 29.430 29.430 29.477 -0.047 RESID 571 (E): H 7.960 7.960 8.521 -0.561 RESID 572 (V): N 118.290 118.290 119.057 -0.767 RESID 572 (V): HA 3.660 3.660 3.828 -0.168 RESID 572 (V): C 177.620 177.620 177.792 -0.172 RESID 572 (V): CA 65.100 65.100 65.115 -0.015 RESID 572 (V): CB 32.210 32.210 31.455 0.755 RESID 572 (V): H 7.330 7.330 7.809 -0.479 RESID 573 (F): N 121.090 121.090 122.234 -1.144 RESID 573 (F): HA 3.890 3.890 4.011 -0.121 RESID 573 (F): C 176.760 176.760 176.999 -0.239 RESID 573 (F): CA 62.230 62.230 62.328 -0.097 RESID 573 (F): CB 38.620 38.620 38.901 -0.281 RESID 573 (F): H 8.700 8.700 8.585 0.115 RESID 574 (K): N 116.910 116.910 119.282 -2.372 RESID 574 (K): HA 3.790 3.790 3.843 -0.053 RESID 574 (K): C 178.980 178.980 178.841 0.139 RESID 574 (K): CA 59.480 59.480 58.953 0.527 RESID 574 (K): CB 32.200 32.200 32.221 -0.021 RESID 574 (K): H 7.800 7.800 7.819 -0.019 RESID 575 (K): N 119.120 119.120 119.496 -0.376 RESID 575 (K): HA 3.910 3.910 3.981 -0.071 RESID 575 (K): C 178.520 178.520 179.036 -0.516 RESID 575 (K): CA 59.950 59.950 59.577 0.373 RESID 575 (K): CB 33.060 33.060 32.415 0.645 RESID 575 (K): H 7.170 7.170 7.279 -0.109 RESID 576 (I): N 119.180 119.180 119.331 -0.151 RESID 576 (I): HA 3.320 3.320 3.736 -0.416 RESID 576 (I): C 177.820 177.820 178.490 -0.670 RESID 576 (I): CA 64.530 64.530 64.212 0.318 RESID 576 (I): CB 36.250 36.250 37.055 -0.805 RESID 576 (I): H 8.300 8.300 8.459 -0.159 RESID 577 (Q): N 118.000 118.000 118.309 -0.309 RESID 577 (Q): HA 3.670 3.670 3.761 -0.091 RESID 577 (Q): C 179.250 179.250 178.529 0.721 RESID 577 (Q): CA 59.120 59.120 59.208 -0.088 RESID 577 (Q): CB 27.840 27.840 28.232 -0.392 RESID 577 (Q): H 8.180 8.180 7.762 0.418 RESID 578 (T): N 118.670 118.670 117.042 1.628 RESID 578 (T): HA 3.760 3.760 3.949 -0.189 RESID 578 (T): C 176.060 176.060 176.433 -0.373 RESID 578 (T): CA 66.890 66.890 66.739 0.151 RESID 578 (T): CB 68.030 68.030 68.285 -0.255 RESID 578 (T): H 7.780 7.780 7.555 0.225 RESID 579 (L): N 120.680 120.680 120.504 0.176 RESID 579 (L): HA 3.850 3.850 4.009 -0.159 RESID 579 (L): C 179.590 179.590 178.587 1.003 RESID 579 (L): CA 57.650 57.650 57.525 0.125 RESID 579 (L): CB 40.980 40.980 41.375 -0.395 RESID 579 (L): H 7.620 7.620 7.332 0.288 RESID 580 (I): N 122.880 122.880 120.852 2.028 RESID 580 (I): HA 4.030 4.030 3.725 0.305 RESID 580 (I): C 180.260 180.260 179.150 1.110 RESID 580 (I): CA 64.730 64.730 64.981 -0.250 RESID 580 (I): CB 38.310 38.310 37.702 0.608 RESID 580 (I): H 8.540 8.540 7.596 0.944 RESID 581 (A): N 124.510 124.510 122.892 1.618 RESID 581 (A): HA 3.970 3.970 4.037 -0.067 RESID 581 (A): C 179.000 179.000 178.772 0.228 RESID 581 (A): CA 54.840 54.840 54.756 0.084 RESID 581 (A): CB 17.500 17.500 18.320 -0.820 RESID 581 (A): H 8.120 8.120 8.053 0.067 RESID 582 (A): N 116.250 116.250 118.470 -2.220 RESID 582 (A): HA 4.140 4.140 4.226 -0.086 RESID 582 (A): C 177.040 177.040 177.701 -0.661 RESID 582 (A): CA 52.180 52.180 51.880 0.300 RESID 582 (A): CB 19.860 19.860 18.931 0.929 RESID 582 (A): H 7.470 7.470 7.485 -0.015 RESID 583 (G): N 104.540 104.540 106.215 -1.675 RESID 583 (G): C 174.180 174.180 175.086 -0.906 RESID 583 (G): CA 44.790 44.790 45.832 -1.042 RESID 583 (G): H 7.600 7.600 7.584 0.016 RESID 584 (I): N 118.630 118.630 117.323 1.307 RESID 584 (I): HA 3.760 3.760 3.902 -0.142 RESID 584 (I): C 175.660 175.660 174.992 0.668 RESID 584 (I): CA 61.550 61.550 62.400 -0.850 RESID 584 (I): CB 37.610 37.610 38.505 -0.895 RESID 584 (I): H 7.590 7.590 7.690 -0.100 RESID 585 (I): N 116.360 116.360 117.744 -1.384 RESID 585 (I): HA 4.170 4.170 4.362 -0.192 RESID 585 (I): C 174.370 174.370 175.287 -0.917 RESID 585 (I): CA 59.480 59.480 60.054 -0.575 RESID 585 (I): CB 39.630 39.630 40.673 -1.043 RESID 585 (I): H 6.490 6.490 7.227 -0.737 RESID 586 (R): N 125.450 125.450 127.196 -1.746 RESID 586 (R): HA 4.380 4.380 4.482 -0.102 RESID 586 (R): C 175.720 175.720 176.100 -0.380 RESID 586 (R): CA 54.920 54.920 55.738 -0.818 RESID 586 (R): CB 31.320 31.320 28.265 3.055 RESID 586 (R): H 8.500 8.500 8.759 -0.259 RESID 587 (T): N 113.710 113.710 112.037 1.673 RESID 587 (T): HA 4.300 4.300 4.172 0.128 RESID 587 (T): C 174.760 174.760 175.906 -1.146 RESID 587 (T): CA 61.300 61.300 63.934 -2.634 RESID 587 (T): CB 69.720 69.720 69.005 0.715 RESID 587 (T): H 8.250 8.250 7.679 0.571 RESID 588 (G): N 110.720 110.720 109.611 1.109 RESID 588 (G): C 172.820 172.820 174.140 -1.320 RESID 588 (G): CA 45.160 45.160 45.398 -0.238 RESID 588 (G): H 8.230 8.230 8.866 -0.636 N HA C CA CB H RESID 521 (G): 0.265 ----- -0.209 0.155 ----- 0.222 RESID 522 (T): -0.748 -0.064 -0.998 -2.425 0.698 -0.047 RESID 523 (S): 0.865 -0.442 -0.984 -1.663 0.622 0.184 RESID 524 (N): ----- -0.478 1.008 0.403 -1.200 ----- RESID 525 (E): -1.062 -0.034 -0.177 -0.367 0.557 -0.630 RESID 526 (T): 0.933 -0.151 -0.669 1.162 -0.076 0.263 RESID 527 (P): ----- -0.119 ----- 0.397 -0.217 ----- RESID 528 (E): 1.426 0.132 0.413 0.153 -0.214 -0.158 RESID 529 (E): 1.958 -0.168 0.670 -0.373 -0.127 0.282 RESID 530 (T): 0.878 -0.270 -0.890 -0.906 -0.517 0.858 RESID 531 (Y): 1.647 -0.238 -1.822 -0.265 0.509 -0.083 RESID 532 (Q): -1.434 -0.268 0.245 -0.180 -0.165 0.154 RESID 533 (R): -1.113 -0.103 0.126 0.038 -0.427 -0.076 RESID 534 (A): 1.979 -0.059 -0.611 -0.055 0.343 0.225 RESID 535 (M): -4.396 -0.172 -0.530 -2.391 -1.455 -0.448 RESID 536 (K): -0.504 -0.196 0.351 -0.358 -0.142 -0.148 RESID 537 (D): 1.690 -0.099 -0.526 0.024 0.534 -0.062 RESID 538 (P): ----- -0.119 ----- -0.159 0.015 ----- RESID 539 (E): 0.881 -0.057 0.167 -0.151 0.072 0.232 RESID 540 (V): 0.214 -0.278 0.155 -0.183 -0.185 -0.170 RESID 541 (A): -0.401 -0.128 0.662 0.245 -0.301 0.940 RESID 542 (A): -4.018 -0.075 1.717 -0.124 -0.441 -0.217 RESID 543 (I): 2.475 -0.008 -1.361 0.294 0.198 -0.046 RESID 544 (M): -3.964 0.050 -0.166 -2.977 -1.891 0.172 RESID 545 (Q): 0.132 -0.295 -0.474 -0.531 -0.223 -0.125 RESID 546 (D): 3.614 -0.302 0.017 0.564 -0.744 -0.396 RESID 547 (P): ----- -0.248 ----- 0.941 -0.395 ----- RESID 548 (V): 0.469 -0.081 1.008 -0.252 -0.567 0.186 RESID 549 (M): 1.488 0.378 0.697 -3.528 -3.381 -0.630 RESID 550 (Q): -1.203 -0.208 0.857 0.278 -0.590 -0.048 RESID 551 (S): -1.527 -0.102 0.218 -0.148 -0.585 -0.088 RESID 552 (I): 0.652 -0.194 -0.173 0.828 0.409 0.168 RESID 553 (L): 0.140 -0.043 0.424 -0.081 -0.517 0.593 RESID 554 (Q): -0.530 -0.121 -0.171 -0.272 -0.588 0.016 RESID 555 (Q): 0.831 -0.073 -0.096 -0.049 0.179 -0.033 RESID 556 (A): -0.629 -0.246 -1.395 -1.290 0.013 0.256 RESID 557 (Q): -1.864 -0.046 -1.404 -0.366 -0.138 -0.201 RESID 558 (Q): -1.693 0.040 -0.395 -1.127 -0.549 -0.222 RESID 559 (N): -0.015 -0.108 -0.784 -1.186 -2.389 -0.163 RESID 560 (P): ----- -0.275 ----- 0.278 -0.591 ----- RESID 561 (A): -0.231 -0.039 0.488 -0.260 -0.135 0.219 RESID 562 (A): -0.977 -0.161 -0.209 -0.855 -0.391 0.323 RESID 563 (L): -0.469 -0.421 -0.592 0.991 1.244 -0.345 RESID 564 (Q): -4.293 -0.080 -0.178 -0.692 -0.469 -0.440 RESID 565 (E): -0.445 -0.059 -0.148 -0.487 -0.054 -0.381 RESID 566 (H): -1.253 0.005 -0.472 -0.277 1.646 -0.068 RESID 567 (M): -3.093 -0.520 -2.149 -0.878 0.243 -0.244 RESID 568 (K): -0.073 -0.131 -0.610 0.009 -0.200 -0.428 RESID 569 (N): 1.424 0.178 -1.371 -1.643 -0.920 0.055 RESID 570 (P): ----- -0.082 ----- -0.622 0.220 ----- RESID 571 (E): -1.662 -0.083 0.121 -0.677 -0.047 -0.561 RESID 572 (V): -0.767 -0.168 -0.172 -0.015 0.755 -0.479 RESID 573 (F): -1.144 -0.121 -0.239 -0.097 -0.281 0.115 RESID 574 (K): -2.372 -0.053 0.139 0.527 -0.021 -0.019 RESID 575 (K): -0.376 -0.071 -0.516 0.373 0.645 -0.109 RESID 576 (I): -0.151 -0.416 -0.670 0.318 -0.805 -0.159 RESID 577 (Q): -0.309 -0.091 0.721 -0.088 -0.392 0.418 RESID 578 (T): 1.628 -0.189 -0.373 0.151 -0.255 0.225 RESID 579 (L): 0.176 -0.159 1.003 0.125 -0.395 0.288 RESID 580 (I): 2.028 0.305 1.110 -0.250 0.608 0.944 RESID 581 (A): 1.618 -0.067 0.228 0.084 -0.820 0.067 RESID 582 (A): -2.220 -0.086 -0.661 0.300 0.929 -0.015 RESID 583 (G): -1.675 ----- -0.906 -1.042 ----- 0.016 RESID 584 (I): 1.307 -0.142 0.668 -0.850 -0.895 -0.100 RESID 585 (I): -1.384 -0.192 -0.917 -0.575 -1.043 -0.737 RESID 586 (R): -1.746 -0.102 -0.380 -0.818 3.055 -0.259 RESID 587 (T): 1.673 0.128 -1.146 -2.634 0.715 0.571 RESID 588 (G): 1.109 ----- -1.320 -0.238 ----- -0.636 DATA CS_STAT_INFO N RMS: 1.705 ppm Count: 62 Average Difference: 0.262 +/- 1.698 ppm DATA CS_STAT_INFO HA RMS: 0.199 ppm Count: 72 Average Difference: 0.116 +/- 0.163 ppm DATA CS_STAT_INFO C RMS: 0.791 ppm Count: 63 Average Difference: 0.217 +/- 0.767 ppm DATA CS_STAT_INFO CA RMS: 0.960 ppm Count: 69 Average Difference: 0.367 +/- 0.894 ppm DATA CS_STAT_INFO CB RMS: 0.895 ppm Count: 66 Average Difference: 0.191 +/- 0.881 ppm DATA CS_STAT_INFO HN RMS: 0.358 ppm Count: 62 Average Difference: 0.016 +/- 0.360 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 520 (P): HA 4.230 4.230 4.394 -0.164 RESID 520 (P): CA 63.250 63.250 63.591 -0.341 RESID 520 (P): CB 31.960 31.960 32.470 -0.510 RESID 521 (G): N 109.400 109.400 108.725 0.675 RESID 521 (G): C 174.300 174.300 173.247 1.053 RESID 521 (G): CA 45.180 45.180 45.084 0.096 RESID 521 (G): H 8.490 8.490 8.428 0.062 RESID 522 (T): N 112.480 112.480 113.654 -1.174 RESID 522 (T): HA 4.300 4.300 4.676 -0.376 RESID 522 (T): C 174.690 174.690 173.134 1.556 RESID 522 (T): CA 61.240 61.240 61.372 -0.132 RESID 522 (T): CB 69.960 69.960 71.085 -1.125 RESID 522 (T): H 7.860 7.860 7.796 0.064 RESID 523 (S): N 117.450 117.450 118.241 -0.791 RESID 523 (S): HA 3.890 3.890 4.743 -0.853 RESID 523 (S): C 173.320 173.320 173.301 0.019 RESID 523 (S): CA 58.460 58.460 58.055 0.405 RESID 523 (S): CB 63.690 63.690 64.534 -0.844 RESID 523 (S): H 8.300 8.300 8.544 -0.244 RESID 524 (N): HA 4.350 4.350 4.687 -0.337 RESID 524 (N): C 174.670 174.670 173.785 0.885 RESID 524 (N): CA 53.060 53.060 53.458 -0.398 RESID 524 (N): CB 38.710 38.710 39.117 -0.408 RESID 525 (E): N 120.970 120.970 122.329 -1.359 RESID 525 (E): HA 4.340 4.340 4.496 -0.156 RESID 525 (E): C 176.900 176.900 175.889 1.011 RESID 525 (E): CA 56.040 56.040 55.886 0.154 RESID 525 (E): CB 31.070 31.070 32.131 -1.061 RESID 525 (E): H 7.970 7.970 8.129 -0.159 RESID 526 (T): N 116.960 116.960 115.592 1.368 RESID 526 (T): HA 4.540 4.540 4.740 -0.200 RESID 526 (T): C 173.410 173.410 174.173 -0.763 RESID 526 (T): CA 60.080 60.080 59.129 0.951 RESID 526 (T): CB 68.500 68.500 68.354 0.146 RESID 526 (T): H 8.630 8.630 8.433 0.197 RESID 527 (P): HA 4.190 4.190 4.054 0.136 RESID 527 (P): CA 65.110 65.110 64.432 0.678 RESID 527 (P): CB 31.580 31.580 31.841 -0.261 RESID 528 (E): N 118.610 118.610 117.130 1.480 RESID 528 (E): HA 3.980 3.980 4.200 -0.220 RESID 528 (E): C 178.550 178.550 178.111 0.439 RESID 528 (E): CA 59.580 59.580 59.614 -0.034 RESID 528 (E): CB 28.990 28.990 29.299 -0.309 RESID 528 (E): H 8.550 8.550 8.759 -0.209 RESID 529 (E): N 121.090 121.090 119.149 1.941 RESID 529 (E): HA 3.930 3.930 4.062 -0.132 RESID 529 (E): C 179.470 179.470 178.646 0.824 RESID 529 (E): CA 58.950 58.950 59.136 -0.186 RESID 529 (E): CB 29.480 29.480 29.505 -0.025 RESID 529 (E): H 7.870 7.870 7.492 0.378 RESID 530 (T): N 118.050 118.050 116.581 1.469 RESID 530 (T): HA 3.750 3.750 3.927 -0.177 RESID 530 (T): C 175.770 175.770 176.592 -0.822 RESID 530 (T): CA 66.320 66.320 67.288 -0.968 RESID 530 (T): CB 68.430 68.430 68.509 -0.079 RESID 530 (T): H 8.390 8.390 7.341 1.049 RESID 531 (Y): N 122.280 122.280 120.209 2.071 RESID 531 (Y): HA 3.820 3.820 4.101 -0.281 RESID 531 (Y): C 176.420 176.420 178.270 -1.850 RESID 531 (Y): CA 61.440 61.440 61.086 0.354 RESID 531 (Y): CB 38.110 38.110 36.908 1.202 RESID 531 (Y): H 8.050 8.050 7.395 0.655 RESID 532 (Q): N 116.250 116.250 118.231 -1.981 RESID 532 (Q): HA 3.690 3.690 3.927 -0.237 RESID 532 (Q): C 178.800 178.800 178.395 0.405 RESID 532 (Q): CA 58.620 58.620 58.987 -0.367 RESID 532 (Q): CB 28.060 28.060 28.460 -0.400 RESID 532 (Q): H 8.010 8.010 7.910 0.100 RESID 533 (R): N 118.730 118.730 119.765 -1.035 RESID 533 (R): HA 3.920 3.920 4.006 -0.086 RESID 533 (R): C 179.030 179.030 178.951 0.079 RESID 533 (R): CA 59.140 59.140 59.137 0.003 RESID 533 (R): CB 29.800 29.800 30.213 -0.413 RESID 533 (R): H 7.800 7.800 7.890 -0.090 RESID 534 (A): N 123.500 123.500 121.815 1.685 RESID 534 (A): HA 3.960 3.960 4.016 -0.056 RESID 534 (A): C 178.860 178.860 179.790 -0.930 RESID 534 (A): CA 54.670 54.670 54.978 -0.308 RESID 534 (A): CB 18.730 18.730 18.496 0.234 RESID 534 (A): H 8.210 8.210 7.913 0.297 RESID 535 (M): N 111.910 111.910 114.971 -3.061 RESID 535 (M): HA 4.020 4.020 4.248 -0.228 RESID 535 (M): C 176.890 176.890 177.564 -0.674 RESID 535 (M): CA 55.200 55.200 57.312 -2.112 RESID 535 (M): CB 31.110 31.110 31.885 -0.775 RESID 535 (M): H 7.480 7.480 7.972 -0.492 RESID 536 (K): N 116.840 116.840 116.392 0.448 RESID 536 (K): HA 3.990 3.990 4.232 -0.242 RESID 536 (K): C 176.690 176.690 176.627 0.063 RESID 536 (K): CA 56.590 56.590 56.805 -0.215 RESID 536 (K): CB 32.340 32.340 32.640 -0.300 RESID 536 (K): H 7.180 7.180 7.347 -0.167 RESID 537 (D): N 122.680 122.680 121.417 1.263 RESID 537 (D): HA 4.800 4.800 4.893 -0.093 RESID 537 (D): C 174.720 174.720 175.367 -0.647 RESID 537 (D): CA 51.090 51.090 51.168 -0.078 RESID 537 (D): CB 41.970 41.970 41.377 0.593 RESID 537 (D): H 7.530 7.530 7.594 -0.064 RESID 538 (P): HA 4.140 4.140 4.231 -0.091 RESID 538 (P): CA 64.750 64.750 64.912 -0.162 RESID 538 (P): CB 32.120 32.120 32.144 -0.024 RESID 539 (E): N 118.590 118.590 117.925 0.665 RESID 539 (E): HA 4.010 4.010 4.069 -0.059 RESID 539 (E): C 179.010 179.010 179.072 -0.062 RESID 539 (E): CA 58.850 58.850 59.216 -0.366 RESID 539 (E): CB 29.340 29.340 29.291 0.049 RESID 539 (E): H 8.200 8.200 7.978 0.222 RESID 540 (V): N 120.690 120.690 120.574 0.116 RESID 540 (V): HA 3.230 3.230 3.555 -0.325 RESID 540 (V): C 177.740 177.740 177.770 -0.030 RESID 540 (V): CA 66.090 66.090 66.441 -0.351 RESID 540 (V): CB 31.350 31.350 31.522 -0.172 RESID 540 (V): H 7.350 7.350 7.518 -0.168 RESID 541 (A): N 121.460 121.460 122.288 -0.828 RESID 541 (A): HA 3.770 3.770 3.938 -0.168 RESID 541 (A): C 179.660 179.660 179.217 0.443 RESID 541 (A): CA 55.390 55.390 55.112 0.278 RESID 541 (A): CB 17.710 17.710 18.232 -0.522 RESID 541 (A): H 8.430 8.430 7.649 0.781 RESID 542 (A): N 117.000 117.000 120.522 -3.522 RESID 542 (A): HA 3.940 3.940 4.044 -0.104 RESID 542 (A): C 180.880 180.880 179.456 1.424 RESID 542 (A): CA 54.700 54.700 54.585 0.115 RESID 542 (A): CB 17.950 17.950 18.725 -0.775 RESID 542 (A): H 7.380 7.380 7.492 -0.112 RESID 543 (I): N 119.750 119.750 118.453 1.297 RESID 543 (I): HA 3.690 3.690 3.653 0.037 RESID 543 (I): C 177.450 177.450 178.419 -0.969 RESID 543 (I): CA 64.960 64.960 64.885 0.075 RESID 543 (I): CB 38.280 38.280 38.111 0.169 RESID 543 (I): H 7.380 7.380 7.424 -0.044 RESID 544 (M): N 113.830 113.830 117.306 -3.476 RESID 544 (M): HA 4.140 4.140 4.092 0.048 RESID 544 (M): C 177.680 177.680 177.809 -0.129 RESID 544 (M): CA 55.660 55.660 58.588 -2.928 RESID 544 (M): CB 30.690 30.690 32.444 -1.754 RESID 544 (M): H 7.870 7.870 7.951 -0.081 RESID 545 (Q): N 115.210 115.210 115.725 -0.515 RESID 545 (Q): HA 4.080 4.080 4.267 -0.187 RESID 545 (Q): C 175.170 175.170 175.741 -0.571 RESID 545 (Q): CA 55.440 55.440 55.978 -0.538 RESID 545 (Q): CB 28.990 28.990 29.124 -0.134 RESID 545 (Q): H 7.340 7.340 7.426 -0.086 RESID 546 (D): N 123.270 123.270 120.355 2.915 RESID 546 (D): HA 4.720 4.720 4.959 -0.239 RESID 546 (D): C 175.220 175.220 175.563 -0.343 RESID 546 (D): CA 51.340 51.340 50.688 0.652 RESID 546 (D): CB 42.380 42.380 42.219 0.161 RESID 546 (D): H 7.320 7.320 7.983 -0.663 RESID 547 (P): HA 4.120 4.120 4.352 -0.232 RESID 547 (P): CA 64.920 64.920 64.163 0.757 RESID 547 (P): CB 32.260 32.260 32.107 0.153 RESID 548 (V): N 119.870 119.870 120.016 -0.146 RESID 548 (V): HA 3.580 3.580 3.643 -0.063 RESID 548 (V): C 179.010 179.010 177.708 1.302 RESID 548 (V): CA 66.000 66.000 66.523 -0.523 RESID 548 (V): CB 31.110 31.110 31.302 -0.192 RESID 548 (V): H 8.000 8.000 8.212 -0.212 RESID 549 (M): N 118.270 118.270 116.726 1.544 RESID 549 (M): HA 4.340 4.340 3.967 0.373 RESID 549 (M): C 178.830 178.830 178.127 0.703 RESID 549 (M): CA 55.140 55.140 59.259 -4.119 RESID 549 (M): CB 28.840 28.840 32.173 -3.333 RESID 549 (M): H 7.250 7.250 7.450 -0.200 RESID 550 (Q): N 118.190 118.190 119.966 -1.776 RESID 550 (Q): HA 3.740 3.740 3.940 -0.200 RESID 550 (Q): C 178.840 178.840 178.373 0.467 RESID 550 (Q): CA 59.420 59.420 59.317 0.103 RESID 550 (Q): CB 27.660 27.660 28.341 -0.681 RESID 550 (Q): H 8.310 8.310 7.913 0.397 RESID 551 (S): N 114.010 114.010 116.215 -2.205 RESID 551 (S): HA 4.140 4.140 4.130 0.010 RESID 551 (S): C 176.840 176.840 176.826 0.014 RESID 551 (S): CA 61.330 61.330 61.791 -0.461 RESID 551 (S): CB 62.450 62.450 62.989 -0.539 RESID 551 (S): H 7.570 7.570 7.596 -0.026 RESID 552 (I): N 123.490 123.490 122.771 0.719 RESID 552 (I): HA 3.280 3.280 3.612 -0.332 RESID 552 (I): C 177.630 177.630 178.106 -0.476 RESID 552 (I): CA 65.680 65.680 65.128 0.552 RESID 552 (I): CB 37.720 37.720 37.554 0.166 RESID 552 (I): H 7.600 7.600 7.454 0.146 RESID 553 (L): N 119.520 119.520 119.368 0.152 RESID 553 (L): HA 3.750 3.750 3.805 -0.055 RESID 553 (L): C 179.440 179.440 179.055 0.385 RESID 553 (L): CA 57.950 57.950 58.080 -0.130 RESID 553 (L): CB 40.700 40.700 41.255 -0.555 RESID 553 (L): H 8.330 8.330 7.942 0.388 RESID 554 (Q): N 118.590 118.590 118.891 -0.301 RESID 554 (Q): HA 3.920 3.920 4.059 -0.139 RESID 554 (Q): C 178.560 178.560 178.701 -0.141 RESID 554 (Q): CA 58.660 58.660 58.895 -0.235 RESID 554 (Q): CB 28.060 28.060 28.701 -0.641 RESID 554 (Q): H 7.800 7.800 7.860 -0.060 RESID 555 (Q): N 119.520 119.520 118.188 1.332 RESID 555 (Q): HA 3.930 3.930 4.070 -0.140 RESID 555 (Q): C 178.400 178.400 178.646 -0.246 RESID 555 (Q): CA 58.530 58.530 58.444 0.086 RESID 555 (Q): CB 28.790 28.790 28.382 0.408 RESID 555 (Q): H 7.990 7.990 7.935 0.055 RESID 556 (A): N 120.730 120.730 121.391 -0.661 RESID 556 (A): HA 4.110 4.110 4.306 -0.196 RESID 556 (A): C 178.310 178.310 180.042 -1.732 RESID 556 (A): CA 53.500 53.500 54.719 -1.219 RESID 556 (A): CB 18.370 18.370 18.300 0.070 RESID 556 (A): H 8.310 8.310 8.151 0.159 RESID 557 (Q): N 115.600 115.600 118.506 -2.906 RESID 557 (Q): HA 3.960 3.960 4.027 -0.067 RESID 557 (Q): C 177.260 177.260 178.474 -1.214 RESID 557 (Q): CA 57.920 57.920 58.311 -0.391 RESID 557 (Q): CB 28.480 28.480 28.636 -0.156 RESID 557 (Q): H 7.530 7.530 7.770 -0.240 RESID 558 (Q): N 115.310 115.310 116.690 -1.380 RESID 558 (Q): HA 4.180 4.180 4.179 0.001 RESID 558 (Q): C 176.030 176.030 176.196 -0.166 RESID 558 (Q): CA 56.550 56.550 57.593 -1.043 RESID 558 (Q): CB 29.320 29.320 29.862 -0.542 RESID 558 (Q): H 7.350 7.350 7.644 -0.294 RESID 559 (N): N 114.850 114.850 115.466 -0.616 RESID 559 (N): HA 4.950 4.950 5.097 -0.147 RESID 559 (N): C 172.420 172.420 173.275 -0.855 RESID 559 (N): CA 50.430 50.430 51.097 -0.667 RESID 559 (N): CB 38.880 38.880 40.352 -1.472 RESID 559 (N): H 7.900 7.900 7.947 -0.047 RESID 560 (P): HA 4.330 4.330 4.505 -0.175 RESID 560 (P): CA 65.000 65.000 64.966 0.034 RESID 560 (P): CB 31.680 31.680 32.173 -0.493 RESID 561 (A): N 119.920 119.920 120.446 -0.526 RESID 561 (A): HA 4.130 4.130 4.131 -0.001 RESID 561 (A): C 179.510 179.510 178.772 0.738 RESID 561 (A): CA 54.050 54.050 54.088 -0.038 RESID 561 (A): CB 18.050 18.050 18.351 -0.301 RESID 561 (A): H 7.850 7.850 7.568 0.282 RESID 562 (A): N 120.790 120.790 121.046 -0.256 RESID 562 (A): HA 4.020 4.020 4.098 -0.078 RESID 562 (A): C 179.570 179.570 179.348 0.222 RESID 562 (A): CA 54.120 54.120 55.252 -1.132 RESID 562 (A): CB 18.200 18.200 18.534 -0.334 RESID 562 (A): H 7.980 7.980 8.197 -0.217 RESID 563 (L): N 116.420 116.420 115.853 0.567 RESID 563 (L): HA 3.980 3.980 4.212 -0.232 RESID 563 (L): C 178.220 178.220 178.702 -0.482 RESID 563 (L): CA 57.640 57.640 57.484 0.156 RESID 563 (L): CB 41.690 41.690 40.743 0.947 RESID 563 (L): H 7.510 7.510 7.694 -0.184 RESID 564 (Q): N 115.510 115.510 120.653 -5.143 RESID 564 (Q): HA 3.860 3.860 3.959 -0.099 RESID 564 (Q): C 178.300 178.300 177.963 0.337 RESID 564 (Q): CA 58.720 58.720 59.321 -0.601 RESID 564 (Q): CB 28.020 28.020 28.538 -0.518 RESID 564 (Q): H 7.510 7.510 7.723 -0.213 RESID 565 (E): N 117.680 117.680 117.993 -0.313 RESID 565 (E): HA 3.900 3.900 3.977 -0.077 RESID 565 (E): C 179.070 179.070 179.188 -0.118 RESID 565 (E): CA 58.380 58.380 59.048 -0.668 RESID 565 (E): CB 28.990 28.990 29.008 -0.018 RESID 565 (E): H 7.440 7.440 7.815 -0.375 RESID 566 (H): N 118.220 118.220 119.210 -0.990 RESID 566 (H): HA 4.380 4.380 4.391 -0.011 RESID 566 (H): C 177.280 177.280 177.810 -0.530 RESID 566 (H): CA 58.860 58.860 59.129 -0.269 RESID 566 (H): CB 31.440 31.440 29.879 1.561 RESID 566 (H): H 7.420 7.420 7.538 -0.118 RESID 567 (M): N 115.200 115.200 119.387 -4.187 RESID 567 (M): HA 3.840 3.840 4.282 -0.442 RESID 567 (M): C 175.260 175.260 178.063 -2.803 RESID 567 (M): CA 57.840 57.840 58.940 -1.100 RESID 567 (M): CB 33.080 33.080 32.599 0.481 RESID 567 (M): H 7.710 7.710 7.990 -0.280 RESID 568 (K): N 116.040 116.040 116.917 -0.877 RESID 568 (K): HA 3.960 3.960 4.022 -0.062 RESID 568 (K): C 176.220 176.220 177.052 -0.832 RESID 568 (K): CA 57.390 57.390 57.745 -0.355 RESID 568 (K): CB 32.220 32.220 32.284 -0.064 RESID 568 (K): H 7.140 7.140 7.620 -0.480 RESID 569 (N): N 119.600 119.600 118.407 1.193 RESID 569 (N): HA 5.020 5.020 4.802 0.218 RESID 569 (N): C 173.920 173.920 175.018 -1.098 RESID 569 (N): CA 49.950 49.950 51.335 -1.385 RESID 569 (N): CB 39.000 39.000 39.397 -0.397 RESID 569 (N): H 7.480 7.480 7.546 -0.066 RESID 570 (P): HA 4.260 4.260 4.325 -0.065 RESID 570 (P): CA 65.110 65.110 65.720 -0.610 RESID 570 (P): CB 32.270 32.270 32.149 0.121 RESID 571 (E): N 116.870 116.870 119.313 -2.443 RESID 571 (E): HA 4.070 4.070 4.173 -0.103 RESID 571 (E): C 178.830 178.830 178.961 -0.131 RESID 571 (E): CA 58.880 58.880 59.582 -0.702 RESID 571 (E): CB 29.430 29.430 29.455 -0.025 RESID 571 (E): H 7.960 7.960 8.744 -0.784 RESID 572 (V): N 118.290 118.290 119.408 -1.118 RESID 572 (V): HA 3.660 3.660 3.838 -0.178 RESID 572 (V): C 177.620 177.620 177.990 -0.370 RESID 572 (V): CA 65.100 65.100 66.086 -0.986 RESID 572 (V): CB 32.210 32.210 31.235 0.975 RESID 572 (V): H 7.330 7.330 7.966 -0.636 RESID 573 (F): N 121.090 121.090 121.795 -0.705 RESID 573 (F): HA 3.890 3.890 4.225 -0.335 RESID 573 (F): C 176.760 176.760 177.013 -0.253 RESID 573 (F): CA 62.230 62.230 61.837 0.393 RESID 573 (F): CB 38.620 38.620 38.968 -0.348 RESID 573 (F): H 8.700 8.700 8.815 -0.115 RESID 574 (K): N 116.910 116.910 117.577 -0.667 RESID 574 (K): HA 3.790 3.790 3.787 0.003 RESID 574 (K): C 178.980 178.980 178.881 0.099 RESID 574 (K): CA 59.480 59.480 59.244 0.236 RESID 574 (K): CB 32.200 32.200 31.995 0.204 RESID 574 (K): H 7.800 7.800 7.922 -0.122 RESID 575 (K): N 119.120 119.120 120.341 -1.221 RESID 575 (K): HA 3.910 3.910 4.038 -0.128 RESID 575 (K): C 178.520 178.520 179.069 -0.549 RESID 575 (K): CA 59.950 59.950 59.355 0.595 RESID 575 (K): CB 33.060 33.060 32.408 0.652 RESID 575 (K): H 7.170 7.170 7.200 -0.030 RESID 576 (I): N 119.180 119.180 119.278 -0.098 RESID 576 (I): HA 3.320 3.320 3.738 -0.418 RESID 576 (I): C 177.820 177.820 178.266 -0.446 RESID 576 (I): CA 64.530 64.530 64.064 0.466 RESID 576 (I): CB 36.250 36.250 36.995 -0.745 RESID 576 (I): H 8.300 8.300 8.404 -0.104 RESID 577 (Q): N 118.000 118.000 118.384 -0.384 RESID 577 (Q): HA 3.670 3.670 3.817 -0.147 RESID 577 (Q): C 179.250 179.250 178.551 0.699 RESID 577 (Q): CA 59.120 59.120 59.269 -0.149 RESID 577 (Q): CB 27.840 27.840 28.307 -0.467 RESID 577 (Q): H 8.180 8.180 7.848 0.332 RESID 578 (T): N 118.670 118.670 116.825 1.845 RESID 578 (T): HA 3.760 3.760 3.908 -0.148 RESID 578 (T): C 176.060 176.060 176.561 -0.501 RESID 578 (T): CA 66.890 66.890 67.189 -0.299 RESID 578 (T): CB 68.030 68.030 68.642 -0.613 RESID 578 (T): H 7.780 7.780 7.650 0.130 RESID 579 (L): N 120.680 120.680 120.688 -0.008 RESID 579 (L): HA 3.850 3.850 4.048 -0.198 RESID 579 (L): C 179.590 179.590 178.769 0.821 RESID 579 (L): CA 57.650 57.650 57.552 0.098 RESID 579 (L): CB 40.980 40.980 41.238 -0.258 RESID 579 (L): H 7.620 7.620 7.346 0.274 RESID 580 (I): N 122.880 122.880 120.790 2.090 RESID 580 (I): HA 4.030 4.030 3.929 0.101 RESID 580 (I): C 180.260 180.260 179.135 1.125 RESID 580 (I): CA 64.730 64.730 64.962 -0.232 RESID 580 (I): CB 38.310 38.310 37.731 0.579 RESID 580 (I): H 8.540 8.540 7.607 0.932 RESID 581 (A): N 124.510 124.510 122.493 2.017 RESID 581 (A): HA 3.970 3.970 4.014 -0.044 RESID 581 (A): C 179.000 179.000 179.006 -0.006 RESID 581 (A): CA 54.840 54.840 54.892 -0.052 RESID 581 (A): CB 17.500 17.500 18.082 -0.582 RESID 581 (A): H 8.120 8.120 8.123 -0.003 RESID 582 (A): N 116.250 116.250 117.484 -1.234 RESID 582 (A): HA 4.140 4.140 4.204 -0.064 RESID 582 (A): C 177.040 177.040 178.117 -1.077 RESID 582 (A): CA 52.180 52.180 52.195 -0.015 RESID 582 (A): CB 19.860 19.860 18.963 0.897 RESID 582 (A): H 7.470 7.470 7.461 0.009 RESID 583 (G): N 104.540 104.540 106.366 -1.826 RESID 583 (G): C 174.180 174.180 174.939 -0.759 RESID 583 (G): CA 44.790 44.790 46.052 -1.262 RESID 583 (G): H 7.600 7.600 7.902 -0.302 RESID 584 (I): N 118.630 118.630 116.745 1.885 RESID 584 (I): HA 3.760 3.760 4.220 -0.460 RESID 584 (I): C 175.660 175.660 175.451 0.209 RESID 584 (I): CA 61.550 61.550 62.338 -0.788 RESID 584 (I): CB 37.610 37.610 39.377 -1.767 RESID 584 (I): H 7.590 7.590 7.830 -0.240 RESID 585 (I): N 116.360 116.360 117.421 -1.061 RESID 585 (I): HA 4.170 4.170 4.372 -0.202 RESID 585 (I): C 174.370 174.370 175.903 -1.533 RESID 585 (I): CA 59.480 59.480 60.123 -0.643 RESID 585 (I): CB 39.630 39.630 40.595 -0.965 RESID 585 (I): H 6.490 6.490 7.388 -0.898 RESID 586 (R): N 125.450 125.450 120.831 4.619 RESID 586 (R): HA 4.380 4.380 3.898 0.482 RESID 586 (R): C 175.720 175.720 176.197 -0.477 RESID 586 (R): CA 54.920 54.920 58.732 -3.812 RESID 586 (R): CB 31.320 31.320 28.919 2.401 RESID 586 (R): H 8.500 8.500 8.943 -0.443 RESID 587 (T): N 113.710 113.710 114.806 -1.096 RESID 587 (T): HA 4.300 4.300 4.194 0.106 RESID 587 (T): C 174.760 174.760 174.479 0.281 RESID 587 (T): CA 61.300 61.300 62.925 -1.625 RESID 587 (T): CB 69.720 69.720 67.835 1.885 RESID 587 (T): H 8.250 8.250 8.025 0.225 RESID 588 (G): N 110.720 110.720 114.191 -3.471 RESID 588 (G): C 172.820 172.820 173.462 -0.642 RESID 588 (G): CA 45.160 45.160 44.826 0.334 RESID 588 (G): H 8.230 8.230 7.785 0.445 N HA C CA CB H RESID 521 (G): 0.675 ----- 1.053 0.096 ----- 0.062 RESID 522 (T): -1.174 -0.376 1.556 -0.132 -1.125 0.064 RESID 523 (S): -0.791 -0.853 0.019 0.405 -0.844 -0.244 RESID 524 (N): ----- -0.337 0.885 -0.398 -0.408 ----- RESID 525 (E): -1.359 -0.156 1.011 0.154 -1.061 -0.159 RESID 526 (T): 1.368 -0.200 -0.763 0.951 0.146 0.197 RESID 527 (P): ----- 0.136 ----- 0.678 -0.261 ----- RESID 528 (E): 1.480 -0.220 0.439 -0.034 -0.309 -0.209 RESID 529 (E): 1.941 -0.132 0.824 -0.186 -0.025 0.378 RESID 530 (T): 1.469 -0.177 -0.822 -0.968 -0.079 1.049 RESID 531 (Y): 2.071 -0.281 -1.850 0.354 1.202 0.655 RESID 532 (Q): -1.981 -0.237 0.405 -0.367 -0.400 0.100 RESID 533 (R): -1.035 -0.086 0.079 0.003 -0.413 -0.090 RESID 534 (A): 1.685 -0.056 -0.930 -0.308 0.234 0.297 RESID 535 (M): -3.061 -0.228 -0.674 -2.112 -0.775 -0.492 RESID 536 (K): 0.448 -0.242 0.063 -0.215 -0.300 -0.167 RESID 537 (D): 1.263 -0.093 -0.647 -0.078 0.593 -0.064 RESID 538 (P): ----- -0.091 ----- -0.162 -0.024 ----- RESID 539 (E): 0.665 -0.059 -0.062 -0.366 0.049 0.222 RESID 540 (V): 0.116 -0.325 -0.030 -0.351 -0.172 -0.168 RESID 541 (A): -0.828 -0.168 0.443 0.278 -0.522 0.781 RESID 542 (A): -3.522 -0.104 1.424 0.115 -0.775 -0.112 RESID 543 (I): 1.297 0.037 -0.969 0.075 0.169 -0.044 RESID 544 (M): -3.476 0.048 -0.129 -2.928 -1.754 -0.081 RESID 545 (Q): -0.515 -0.187 -0.571 -0.538 -0.134 -0.086 RESID 546 (D): 2.915 -0.239 -0.343 0.652 0.161 -0.663 RESID 547 (P): ----- -0.232 ----- 0.757 0.153 ----- RESID 548 (V): -0.146 -0.063 1.302 -0.523 -0.192 -0.212 RESID 549 (M): 1.544 0.373 0.703 -4.119 -3.333 -0.200 RESID 550 (Q): -1.776 -0.200 0.467 0.103 -0.681 0.397 RESID 551 (S): -2.205 0.010 0.014 -0.461 -0.539 -0.026 RESID 552 (I): 0.719 -0.332 -0.476 0.552 0.166 0.146 RESID 553 (L): 0.152 -0.055 0.385 -0.130 -0.555 0.388 RESID 554 (Q): -0.301 -0.139 -0.141 -0.235 -0.641 -0.060 RESID 555 (Q): 1.332 -0.140 -0.246 0.086 0.408 0.055 RESID 556 (A): -0.661 -0.196 -1.732 -1.219 0.070 0.159 RESID 557 (Q): -2.906 -0.067 -1.214 -0.391 -0.156 -0.240 RESID 558 (Q): -1.380 0.001 -0.166 -1.043 -0.542 -0.294 RESID 559 (N): -0.616 -0.147 -0.855 -0.667 -1.472 -0.047 RESID 560 (P): ----- -0.175 ----- 0.034 -0.493 ----- RESID 561 (A): -0.526 -0.001 0.738 -0.038 -0.301 0.282 RESID 562 (A): -0.256 -0.078 0.222 -1.132 -0.334 -0.217 RESID 563 (L): 0.567 -0.232 -0.482 0.156 0.947 -0.184 RESID 564 (Q): -5.143 -0.099 0.337 -0.601 -0.518 -0.213 RESID 565 (E): -0.313 -0.077 -0.118 -0.668 -0.018 -0.375 RESID 566 (H): -0.990 -0.011 -0.530 -0.269 1.561 -0.118 RESID 567 (M): -4.187 -0.442 -2.803 -1.100 0.481 -0.280 RESID 568 (K): -0.877 -0.062 -0.832 -0.355 -0.064 -0.480 RESID 569 (N): 1.193 0.218 -1.098 -1.385 -0.397 -0.066 RESID 570 (P): ----- -0.065 ----- -0.610 0.121 ----- RESID 571 (E): -2.443 -0.103 -0.131 -0.702 -0.025 -0.784 RESID 572 (V): -1.118 -0.178 -0.370 -0.986 0.975 -0.636 RESID 573 (F): -0.705 -0.335 -0.253 0.393 -0.348 -0.115 RESID 574 (K): -0.667 0.003 0.099 0.236 0.204 -0.122 RESID 575 (K): -1.221 -0.128 -0.549 0.595 0.652 -0.030 RESID 576 (I): -0.098 -0.418 -0.446 0.466 -0.745 -0.104 RESID 577 (Q): -0.384 -0.147 0.699 -0.149 -0.467 0.332 RESID 578 (T): 1.845 -0.148 -0.501 -0.299 -0.613 0.130 RESID 579 (L): -0.008 -0.198 0.821 0.098 -0.258 0.274 RESID 580 (I): 2.090 0.101 1.125 -0.232 0.579 0.932 RESID 581 (A): 2.017 -0.044 -0.006 -0.052 -0.582 -0.003 RESID 582 (A): -1.234 -0.064 -1.077 -0.015 0.897 0.009 RESID 583 (G): -1.826 ----- -0.759 -1.262 ----- -0.302 RESID 584 (I): 1.885 -0.460 0.209 -0.788 -1.767 -0.240 RESID 585 (I): -1.061 -0.202 -1.533 -0.643 -0.965 -0.898 RESID 586 (R): 4.619 0.482 -0.477 -3.812 2.401 -0.443 RESID 587 (T): -1.096 0.106 0.281 -1.625 1.885 0.225 RESID 588 (G): -3.471 ----- -0.642 0.334 ----- 0.445 DATA CS_STAT_INFO N RMS: 1.846 ppm Count: 62 Average Difference: 0.323 +/- 1.833 ppm DATA CS_STAT_INFO HA RMS: 0.228 ppm Count: 72 Average Difference: 0.112 +/- 0.200 ppm DATA CS_STAT_INFO C RMS: 0.834 ppm Count: 63 Average Difference: 0.153 +/- 0.826 ppm DATA CS_STAT_INFO CA RMS: 0.986 ppm Count: 69 Average Difference: 0.397 +/- 0.909 ppm DATA CS_STAT_INFO CB RMS: 0.853 ppm Count: 66 Average Difference: 0.179 +/- 0.840 ppm DATA CS_STAT_INFO HN RMS: 0.363 ppm Count: 62 Average Difference: 0.027 +/- 0.365 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 520 (P): HA 4.230 4.230 4.994 -0.764 RESID 520 (P): CA 63.250 63.250 63.233 0.018 RESID 520 (P): CB 31.960 31.960 33.249 -1.289 RESID 521 (G): N 109.400 109.400 111.457 -2.057 RESID 521 (G): C 174.300 174.300 174.644 -0.344 RESID 521 (G): CA 45.180 45.180 45.223 -0.043 RESID 521 (G): H 8.490 8.490 8.558 -0.068 RESID 522 (T): N 112.480 112.480 110.220 2.260 RESID 522 (T): HA 4.300 4.300 4.358 -0.058 RESID 522 (T): C 174.690 174.690 174.818 -0.128 RESID 522 (T): CA 61.240 61.240 62.166 -0.926 RESID 522 (T): CB 69.960 69.960 69.433 0.527 RESID 522 (T): H 7.860 7.860 8.065 -0.205 RESID 523 (S): N 117.450 117.450 115.469 1.981 RESID 523 (S): HA 3.890 3.890 4.577 -0.687 RESID 523 (S): C 173.320 173.320 173.067 0.253 RESID 523 (S): CA 58.460 58.460 56.801 1.659 RESID 523 (S): CB 63.690 63.690 64.262 -0.572 RESID 523 (S): H 8.300 8.300 7.807 0.493 RESID 524 (N): HA 4.350 4.350 4.517 -0.167 RESID 524 (N): C 174.670 174.670 174.985 -0.315 RESID 524 (N): CA 53.060 53.060 54.302 -1.242 RESID 524 (N): CB 38.710 38.710 39.049 -0.339 RESID 525 (E): N 120.970 120.970 118.661 2.309 RESID 525 (E): HA 4.340 4.340 4.536 -0.196 RESID 525 (E): C 176.900 176.900 174.808 2.092 RESID 525 (E): CA 56.040 56.040 55.404 0.636 RESID 525 (E): CB 31.070 31.070 33.495 -2.425 RESID 525 (E): H 7.970 7.970 8.363 -0.393 RESID 526 (T): N 116.960 116.960 113.483 3.477 RESID 526 (T): HA 4.540 4.540 4.492 0.048 RESID 526 (T): C 173.410 173.410 174.405 -0.995 RESID 526 (T): CA 60.080 60.080 60.707 -0.627 RESID 526 (T): CB 68.500 68.500 68.019 0.481 RESID 526 (T): H 8.630 8.630 8.299 0.331 RESID 527 (P): HA 4.190 4.190 4.143 0.047 RESID 527 (P): CA 65.110 65.110 65.212 -0.102 RESID 527 (P): CB 31.580 31.580 31.874 -0.294 RESID 528 (E): N 118.610 118.610 118.265 0.345 RESID 528 (E): HA 3.980 3.980 4.254 -0.274 RESID 528 (E): C 178.550 178.550 178.599 -0.049 RESID 528 (E): CA 59.580 59.580 59.679 -0.099 RESID 528 (E): CB 28.990 28.990 29.314 -0.324 RESID 528 (E): H 8.550 8.550 8.816 -0.266 RESID 529 (E): N 121.090 121.090 118.618 2.472 RESID 529 (E): HA 3.930 3.930 4.098 -0.168 RESID 529 (E): C 179.470 179.470 178.667 0.803 RESID 529 (E): CA 58.950 58.950 60.168 -1.218 RESID 529 (E): CB 29.480 29.480 29.550 -0.070 RESID 529 (E): H 7.870 7.870 8.731 -0.861 RESID 530 (T): N 118.050 118.050 116.468 1.582 RESID 530 (T): HA 3.750 3.750 3.992 -0.242 RESID 530 (T): C 175.770 175.770 176.607 -0.837 RESID 530 (T): CA 66.320 66.320 66.647 -0.327 RESID 530 (T): CB 68.430 68.430 68.097 0.333 RESID 530 (T): H 8.390 8.390 7.356 1.034 RESID 531 (Y): N 122.280 122.280 120.529 1.751 RESID 531 (Y): HA 3.820 3.820 4.062 -0.242 RESID 531 (Y): C 176.420 176.420 178.214 -1.794 RESID 531 (Y): CA 61.440 61.440 62.393 -0.953 RESID 531 (Y): CB 38.110 38.110 37.492 0.618 RESID 531 (Y): H 8.050 8.050 7.769 0.281 RESID 532 (Q): N 116.250 116.250 118.064 -1.814 RESID 532 (Q): HA 3.690 3.690 3.942 -0.252 RESID 532 (Q): C 178.800 178.800 178.596 0.204 RESID 532 (Q): CA 58.620 58.620 59.205 -0.585 RESID 532 (Q): CB 28.060 28.060 28.440 -0.380 RESID 532 (Q): H 8.010 8.010 7.850 0.160 RESID 533 (R): N 118.730 118.730 119.325 -0.595 RESID 533 (R): HA 3.920 3.920 4.019 -0.099 RESID 533 (R): C 179.030 179.030 179.028 0.002 RESID 533 (R): CA 59.140 59.140 59.082 0.058 RESID 533 (R): CB 29.800 29.800 30.059 -0.259 RESID 533 (R): H 7.800 7.800 7.876 -0.076 RESID 534 (A): N 123.500 123.500 122.024 1.476 RESID 534 (A): HA 3.960 3.960 4.030 -0.070 RESID 534 (A): C 178.860 178.860 179.553 -0.693 RESID 534 (A): CA 54.670 54.670 54.694 -0.024 RESID 534 (A): CB 18.730 18.730 18.442 0.288 RESID 534 (A): H 8.210 8.210 8.024 0.186 RESID 535 (M): N 111.910 111.910 116.305 -4.395 RESID 535 (M): HA 4.020 4.020 4.180 -0.160 RESID 535 (M): C 176.890 176.890 177.366 -0.476 RESID 535 (M): CA 55.200 55.200 57.782 -2.583 RESID 535 (M): CB 31.110 31.110 32.421 -1.311 RESID 535 (M): H 7.480 7.480 7.998 -0.518 RESID 536 (K): N 116.840 116.840 117.525 -0.685 RESID 536 (K): HA 3.990 3.990 4.124 -0.134 RESID 536 (K): C 176.690 176.690 176.459 0.231 RESID 536 (K): CA 56.590 56.590 57.234 -0.644 RESID 536 (K): CB 32.340 32.340 32.458 -0.118 RESID 536 (K): H 7.180 7.180 7.277 -0.097 RESID 537 (D): N 122.680 122.680 121.340 1.340 RESID 537 (D): HA 4.800 4.800 4.910 -0.110 RESID 537 (D): C 174.720 174.720 175.541 -0.821 RESID 537 (D): CA 51.090 51.090 51.138 -0.048 RESID 537 (D): CB 41.970 41.970 41.757 0.213 RESID 537 (D): H 7.530 7.530 7.719 -0.189 RESID 538 (P): HA 4.140 4.140 4.240 -0.100 RESID 538 (P): CA 64.750 64.750 64.782 -0.032 RESID 538 (P): CB 32.120 32.120 32.163 -0.042 RESID 539 (E): N 118.590 118.590 118.136 0.454 RESID 539 (E): HA 4.010 4.010 4.068 -0.058 RESID 539 (E): C 179.010 179.010 179.086 -0.076 RESID 539 (E): CA 58.850 58.850 59.202 -0.352 RESID 539 (E): CB 29.340 29.340 29.327 0.013 RESID 539 (E): H 8.200 8.200 7.929 0.271 RESID 540 (V): N 120.690 120.690 120.363 0.327 RESID 540 (V): HA 3.230 3.230 3.563 -0.333 RESID 540 (V): C 177.740 177.740 177.775 -0.035 RESID 540 (V): CA 66.090 66.090 66.533 -0.443 RESID 540 (V): CB 31.350 31.350 31.528 -0.178 RESID 540 (V): H 7.350 7.350 7.791 -0.441 RESID 541 (A): N 121.460 121.460 121.868 -0.408 RESID 541 (A): HA 3.770 3.770 3.943 -0.173 RESID 541 (A): C 179.660 179.660 179.090 0.570 RESID 541 (A): CA 55.390 55.390 55.111 0.279 RESID 541 (A): CB 17.710 17.710 18.050 -0.340 RESID 541 (A): H 8.430 8.430 7.530 0.900 RESID 542 (A): N 117.000 117.000 121.139 -4.139 RESID 542 (A): HA 3.940 3.940 4.028 -0.088 RESID 542 (A): C 180.880 180.880 179.259 1.621 RESID 542 (A): CA 54.700 54.700 54.831 -0.131 RESID 542 (A): CB 17.950 17.950 18.389 -0.439 RESID 542 (A): H 7.380 7.380 7.634 -0.254 RESID 543 (I): N 119.750 119.750 117.401 2.349 RESID 543 (I): HA 3.690 3.690 3.701 -0.011 RESID 543 (I): C 177.450 177.450 178.868 -1.418 RESID 543 (I): CA 64.960 64.960 64.671 0.289 RESID 543 (I): CB 38.280 38.280 38.049 0.231 RESID 543 (I): H 7.380 7.380 7.491 -0.111 RESID 544 (M): N 113.830 113.830 118.102 -4.272 RESID 544 (M): HA 4.140 4.140 4.113 0.027 RESID 544 (M): C 177.680 177.680 177.790 -0.110 RESID 544 (M): CA 55.660 55.660 58.689 -3.029 RESID 544 (M): CB 30.690 30.690 32.649 -1.959 RESID 544 (M): H 7.870 7.870 7.698 0.172 RESID 545 (Q): N 115.210 115.210 114.999 0.211 RESID 545 (Q): HA 4.080 4.080 4.378 -0.298 RESID 545 (Q): C 175.170 175.170 175.587 -0.417 RESID 545 (Q): CA 55.440 55.440 55.956 -0.516 RESID 545 (Q): CB 28.990 28.990 29.199 -0.209 RESID 545 (Q): H 7.340 7.340 7.480 -0.140 RESID 546 (D): N 123.270 123.270 119.825 3.445 RESID 546 (D): HA 4.720 4.720 5.013 -0.293 RESID 546 (D): C 175.220 175.220 175.297 -0.077 RESID 546 (D): CA 51.340 51.340 50.728 0.612 RESID 546 (D): CB 42.380 42.380 42.977 -0.597 RESID 546 (D): H 7.320 7.320 7.588 -0.268 RESID 547 (P): HA 4.120 4.120 4.394 -0.274 RESID 547 (P): CA 64.920 64.920 63.910 1.010 RESID 547 (P): CB 32.260 32.260 32.794 -0.534 RESID 548 (V): N 119.870 119.870 119.739 0.131 RESID 548 (V): HA 3.580 3.580 3.590 -0.010 RESID 548 (V): C 179.010 179.010 177.712 1.298 RESID 548 (V): CA 66.000 66.000 66.600 -0.600 RESID 548 (V): CB 31.110 31.110 31.541 -0.431 RESID 548 (V): H 8.000 8.000 7.702 0.298 RESID 549 (M): N 118.270 118.270 116.932 1.338 RESID 549 (M): HA 4.340 4.340 3.969 0.371 RESID 549 (M): C 178.830 178.830 178.071 0.759 RESID 549 (M): CA 55.140 55.140 58.694 -3.554 RESID 549 (M): CB 28.840 28.840 32.111 -3.271 RESID 549 (M): H 7.250 7.250 7.857 -0.607 RESID 550 (Q): N 118.190 118.190 119.965 -1.775 RESID 550 (Q): HA 3.740 3.740 3.939 -0.199 RESID 550 (Q): C 178.840 178.840 178.276 0.564 RESID 550 (Q): CA 59.420 59.420 59.347 0.073 RESID 550 (Q): CB 27.660 27.660 28.509 -0.849 RESID 550 (Q): H 8.310 8.310 8.398 -0.088 RESID 551 (S): N 114.010 114.010 116.159 -2.149 RESID 551 (S): HA 4.140 4.140 4.143 -0.003 RESID 551 (S): C 176.840 176.840 176.834 0.006 RESID 551 (S): CA 61.330 61.330 61.898 -0.568 RESID 551 (S): CB 62.450 62.450 63.037 -0.587 RESID 551 (S): H 7.570 7.570 7.702 -0.132 RESID 552 (I): N 123.490 123.490 122.766 0.724 RESID 552 (I): HA 3.280 3.280 3.658 -0.378 RESID 552 (I): C 177.630 177.630 178.058 -0.428 RESID 552 (I): CA 65.680 65.680 65.205 0.475 RESID 552 (I): CB 37.720 37.720 37.499 0.221 RESID 552 (I): H 7.600 7.600 7.570 0.030 RESID 553 (L): N 119.520 119.520 119.531 -0.011 RESID 553 (L): HA 3.750 3.750 3.812 -0.062 RESID 553 (L): C 179.440 179.440 179.215 0.225 RESID 553 (L): CA 57.950 57.950 58.072 -0.122 RESID 553 (L): CB 40.700 40.700 41.252 -0.552 RESID 553 (L): H 8.330 8.330 7.784 0.546 RESID 554 (Q): N 118.590 118.590 117.998 0.592 RESID 554 (Q): HA 3.920 3.920 4.094 -0.174 RESID 554 (Q): C 178.560 178.560 178.933 -0.373 RESID 554 (Q): CA 58.660 58.660 58.753 -0.093 RESID 554 (Q): CB 28.060 28.060 28.503 -0.443 RESID 554 (Q): H 7.800 7.800 7.799 0.001 RESID 555 (Q): N 119.520 119.520 119.876 -0.356 RESID 555 (Q): HA 3.930 3.930 4.260 -0.330 RESID 555 (Q): C 178.400 178.400 178.161 0.239 RESID 555 (Q): CA 58.530 58.530 58.392 0.137 RESID 555 (Q): CB 28.790 28.790 28.441 0.349 RESID 555 (Q): H 7.990 7.990 8.078 -0.088 RESID 556 (A): N 120.730 120.730 121.192 -0.462 RESID 556 (A): HA 4.110 4.110 4.427 -0.317 RESID 556 (A): C 178.310 178.310 179.921 -1.611 RESID 556 (A): CA 53.500 53.500 54.749 -1.249 RESID 556 (A): CB 18.370 18.370 18.387 -0.017 RESID 556 (A): H 8.310 8.310 8.059 0.251 RESID 557 (Q): N 115.600 115.600 117.456 -1.856 RESID 557 (Q): HA 3.960 3.960 4.004 -0.044 RESID 557 (Q): C 177.260 177.260 178.648 -1.388 RESID 557 (Q): CA 57.920 57.920 58.284 -0.364 RESID 557 (Q): CB 28.480 28.480 28.616 -0.136 RESID 557 (Q): H 7.530 7.530 7.744 -0.214 RESID 558 (Q): N 115.310 115.310 116.954 -1.644 RESID 558 (Q): HA 4.180 4.180 4.141 0.039 RESID 558 (Q): C 176.030 176.030 176.397 -0.367 RESID 558 (Q): CA 56.550 56.550 57.715 -1.165 RESID 558 (Q): CB 29.320 29.320 29.840 -0.520 RESID 558 (Q): H 7.350 7.350 7.562 -0.212 RESID 559 (N): N 114.850 114.850 114.842 0.008 RESID 559 (N): HA 4.950 4.950 5.070 -0.120 RESID 559 (N): C 172.420 172.420 173.256 -0.836 RESID 559 (N): CA 50.430 50.430 51.639 -1.209 RESID 559 (N): CB 38.880 38.880 41.167 -2.287 RESID 559 (N): H 7.900 7.900 8.005 -0.105 RESID 560 (P): HA 4.330 4.330 4.602 -0.272 RESID 560 (P): CA 65.000 65.000 64.802 0.198 RESID 560 (P): CB 31.680 31.680 32.318 -0.638 RESID 561 (A): N 119.920 119.920 120.507 -0.587 RESID 561 (A): HA 4.130 4.130 4.372 -0.242 RESID 561 (A): C 179.510 179.510 178.686 0.824 RESID 561 (A): CA 54.050 54.050 54.067 -0.017 RESID 561 (A): CB 18.050 18.050 18.312 -0.262 RESID 561 (A): H 7.850 7.850 7.643 0.207 RESID 562 (A): N 120.790 120.790 121.500 -0.710 RESID 562 (A): HA 4.020 4.020 4.136 -0.116 RESID 562 (A): C 179.570 179.570 179.102 0.468 RESID 562 (A): CA 54.120 54.120 55.038 -0.918 RESID 562 (A): CB 18.200 18.200 18.643 -0.443 RESID 562 (A): H 7.980 7.980 7.686 0.294 RESID 563 (L): N 116.420 116.420 115.867 0.553 RESID 563 (L): HA 3.980 3.980 4.282 -0.302 RESID 563 (L): C 178.220 178.220 178.843 -0.623 RESID 563 (L): CA 57.640 57.640 56.860 0.780 RESID 563 (L): CB 41.690 41.690 40.500 1.190 RESID 563 (L): H 7.510 7.510 7.868 -0.358 RESID 564 (Q): N 115.510 115.510 119.831 -4.321 RESID 564 (Q): HA 3.860 3.860 3.939 -0.079 RESID 564 (Q): C 178.300 178.300 178.473 -0.173 RESID 564 (Q): CA 58.720 58.720 59.412 -0.692 RESID 564 (Q): CB 28.020 28.020 28.474 -0.454 RESID 564 (Q): H 7.510 7.510 7.928 -0.418 RESID 565 (E): N 117.680 117.680 117.909 -0.229 RESID 565 (E): HA 3.900 3.900 3.976 -0.076 RESID 565 (E): C 179.070 179.070 179.213 -0.143 RESID 565 (E): CA 58.380 58.380 58.979 -0.599 RESID 565 (E): CB 28.990 28.990 29.053 -0.063 RESID 565 (E): H 7.440 7.440 7.772 -0.332 RESID 566 (H): N 118.220 118.220 119.300 -1.080 RESID 566 (H): HA 4.380 4.380 4.370 0.010 RESID 566 (H): C 177.280 177.280 176.805 0.475 RESID 566 (H): CA 58.860 58.860 58.951 -0.091 RESID 566 (H): CB 31.440 31.440 29.803 1.637 RESID 566 (H): H 7.420 7.420 7.366 0.054 RESID 567 (M): N 115.200 115.200 117.438 -2.238 RESID 567 (M): HA 3.840 3.840 4.340 -0.500 RESID 567 (M): C 175.260 175.260 177.949 -2.689 RESID 567 (M): CA 57.840 57.840 58.448 -0.608 RESID 567 (M): CB 33.080 33.080 32.883 0.197 RESID 567 (M): H 7.710 7.710 7.947 -0.237 RESID 568 (K): N 116.040 116.040 116.322 -0.282 RESID 568 (K): HA 3.960 3.960 4.077 -0.117 RESID 568 (K): C 176.220 176.220 176.826 -0.606 RESID 568 (K): CA 57.390 57.390 57.441 -0.051 RESID 568 (K): CB 32.220 32.220 32.381 -0.161 RESID 568 (K): H 7.140 7.140 7.565 -0.425 RESID 569 (N): N 119.600 119.600 118.206 1.394 RESID 569 (N): HA 5.020 5.020 4.825 0.195 RESID 569 (N): C 173.920 173.920 175.356 -1.436 RESID 569 (N): CA 49.950 49.950 51.715 -1.764 RESID 569 (N): CB 39.000 39.000 39.865 -0.865 RESID 569 (N): H 7.480 7.480 7.449 0.031 RESID 570 (P): HA 4.260 4.260 4.335 -0.075 RESID 570 (P): CA 65.110 65.110 65.771 -0.661 RESID 570 (P): CB 32.270 32.270 32.055 0.215 RESID 571 (E): N 116.870 116.870 118.647 -1.777 RESID 571 (E): HA 4.070 4.070 4.166 -0.096 RESID 571 (E): C 178.830 178.830 178.956 -0.126 RESID 571 (E): CA 58.880 58.880 59.408 -0.528 RESID 571 (E): CB 29.430 29.430 29.512 -0.082 RESID 571 (E): H 7.960 7.960 8.532 -0.572 RESID 572 (V): N 118.290 118.290 119.428 -1.138 RESID 572 (V): HA 3.660 3.660 3.768 -0.108 RESID 572 (V): C 177.620 177.620 177.722 -0.102 RESID 572 (V): CA 65.100 65.100 65.628 -0.528 RESID 572 (V): CB 32.210 32.210 31.885 0.325 RESID 572 (V): H 7.330 7.330 7.753 -0.423 RESID 573 (F): N 121.090 121.090 121.527 -0.437 RESID 573 (F): HA 3.890 3.890 4.037 -0.147 RESID 573 (F): C 176.760 176.760 177.006 -0.246 RESID 573 (F): CA 62.230 62.230 61.919 0.311 RESID 573 (F): CB 38.620 38.620 38.951 -0.331 RESID 573 (F): H 8.700 8.700 8.646 0.054 RESID 574 (K): N 116.910 116.910 119.490 -2.580 RESID 574 (K): HA 3.790 3.790 3.773 0.017 RESID 574 (K): C 178.980 178.980 178.824 0.156 RESID 574 (K): CA 59.480 59.480 59.687 -0.207 RESID 574 (K): CB 32.200 32.200 32.456 -0.256 RESID 574 (K): H 7.800 7.800 7.841 -0.041 RESID 575 (K): N 119.120 119.120 119.138 -0.018 RESID 575 (K): HA 3.910 3.910 4.010 -0.100 RESID 575 (K): C 178.520 178.520 179.163 -0.643 RESID 575 (K): CA 59.950 59.950 59.480 0.470 RESID 575 (K): CB 33.060 33.060 32.431 0.629 RESID 575 (K): H 7.170 7.170 7.310 -0.140 RESID 576 (I): N 119.180 119.180 119.202 -0.022 RESID 576 (I): HA 3.320 3.320 3.759 -0.439 RESID 576 (I): C 177.820 177.820 178.531 -0.711 RESID 576 (I): CA 64.530 64.530 64.156 0.374 RESID 576 (I): CB 36.250 36.250 37.060 -0.810 RESID 576 (I): H 8.300 8.300 8.558 -0.258 RESID 577 (Q): N 118.000 118.000 118.327 -0.327 RESID 577 (Q): HA 3.670 3.670 3.783 -0.113 RESID 577 (Q): C 179.250 179.250 178.321 0.929 RESID 577 (Q): CA 59.120 59.120 59.409 -0.289 RESID 577 (Q): CB 27.840 27.840 28.255 -0.415 RESID 577 (Q): H 8.180 8.180 7.781 0.399 RESID 578 (T): N 118.670 118.670 117.404 1.266 RESID 578 (T): HA 3.760 3.760 3.899 -0.139 RESID 578 (T): C 176.060 176.060 176.415 -0.355 RESID 578 (T): CA 66.890 66.890 67.545 -0.655 RESID 578 (T): CB 68.030 68.030 68.460 -0.430 RESID 578 (T): H 7.780 7.780 7.589 0.191 RESID 579 (L): N 120.680 120.680 120.493 0.187 RESID 579 (L): HA 3.850 3.850 3.978 -0.128 RESID 579 (L): C 179.590 179.590 178.428 1.162 RESID 579 (L): CA 57.650 57.650 57.712 -0.062 RESID 579 (L): CB 40.980 40.980 41.388 -0.408 RESID 579 (L): H 7.620 7.620 7.349 0.271 RESID 580 (I): N 122.880 122.880 120.089 2.791 RESID 580 (I): HA 4.030 4.030 3.633 0.397 RESID 580 (I): C 180.260 180.260 178.688 1.572 RESID 580 (I): CA 64.730 64.730 65.234 -0.504 RESID 580 (I): CB 38.310 38.310 37.561 0.749 RESID 580 (I): H 8.540 8.540 7.458 1.082 RESID 581 (A): N 124.510 124.510 122.898 1.612 RESID 581 (A): HA 3.970 3.970 4.048 -0.078 RESID 581 (A): C 179.000 179.000 178.473 0.527 RESID 581 (A): CA 54.840 54.840 54.516 0.325 RESID 581 (A): CB 17.500 17.500 18.254 -0.754 RESID 581 (A): H 8.120 8.120 8.087 0.033 RESID 582 (A): N 116.250 116.250 118.669 -2.419 RESID 582 (A): HA 4.140 4.140 4.268 -0.128 RESID 582 (A): C 177.040 177.040 177.659 -0.619 RESID 582 (A): CA 52.180 52.180 51.899 0.281 RESID 582 (A): CB 19.860 19.860 19.176 0.684 RESID 582 (A): H 7.470 7.470 7.374 0.096 RESID 583 (G): N 104.540 104.540 106.522 -1.982 RESID 583 (G): C 174.180 174.180 174.955 -0.775 RESID 583 (G): CA 44.790 44.790 45.876 -1.086 RESID 583 (G): H 7.600 7.600 7.709 -0.109 RESID 584 (I): N 118.630 118.630 117.595 1.035 RESID 584 (I): HA 3.760 3.760 3.806 -0.046 RESID 584 (I): C 175.660 175.660 175.426 0.234 RESID 584 (I): CA 61.550 61.550 61.893 -0.343 RESID 584 (I): CB 37.610 37.610 38.569 -0.959 RESID 584 (I): H 7.590 7.590 7.718 -0.128 RESID 585 (I): N 116.360 116.360 118.437 -2.077 RESID 585 (I): HA 4.170 4.170 4.312 -0.142 RESID 585 (I): C 174.370 174.370 173.767 0.603 RESID 585 (I): CA 59.480 59.480 60.084 -0.604 RESID 585 (I): CB 39.630 39.630 41.152 -1.522 RESID 585 (I): H 6.490 6.490 7.331 -0.841 RESID 586 (R): N 125.450 125.450 121.619 3.831 RESID 586 (R): HA 4.380 4.380 4.689 -0.309 RESID 586 (R): C 175.720 175.720 176.152 -0.432 RESID 586 (R): CA 54.920 54.920 55.936 -1.016 RESID 586 (R): CB 31.320 31.320 31.870 -0.550 RESID 586 (R): H 8.500 8.500 8.533 -0.033 RESID 587 (T): N 113.710 113.710 115.136 -1.426 RESID 587 (T): HA 4.300 4.300 4.388 -0.088 RESID 587 (T): C 174.760 174.760 175.611 -0.851 RESID 587 (T): CA 61.300 61.300 61.945 -0.645 RESID 587 (T): CB 69.720 69.720 69.275 0.445 RESID 587 (T): H 8.250 8.250 8.760 -0.510 RESID 588 (G): N 110.720 110.720 113.205 -2.485 RESID 588 (G): C 172.820 172.820 174.357 -1.537 RESID 588 (G): CA 45.160 45.160 45.227 -0.067 RESID 588 (G): H 8.230 8.230 8.388 -0.158 N HA C CA CB H RESID 521 (G): -2.057 ----- -0.344 -0.043 ----- -0.068 RESID 522 (T): 2.260 -0.058 -0.128 -0.926 0.527 -0.205 RESID 523 (S): 1.981 -0.687 0.253 1.659 -0.572 0.493 RESID 524 (N): ----- -0.167 -0.315 -1.242 -0.339 ----- RESID 525 (E): 2.309 -0.196 2.092 0.636 -2.425 -0.393 RESID 526 (T): 3.477 0.048 -0.995 -0.627 0.481 0.331 RESID 527 (P): ----- 0.047 ----- -0.102 -0.294 ----- RESID 528 (E): 0.345 -0.274 -0.049 -0.099 -0.324 -0.266 RESID 529 (E): 2.472 -0.168 0.803 -1.218 -0.070 -0.861 RESID 530 (T): 1.582 -0.242 -0.837 -0.327 0.333 1.034 RESID 531 (Y): 1.751 -0.242 -1.794 -0.953 0.618 0.281 RESID 532 (Q): -1.814 -0.252 0.204 -0.585 -0.380 0.160 RESID 533 (R): -0.595 -0.099 0.002 0.058 -0.259 -0.076 RESID 534 (A): 1.476 -0.070 -0.693 -0.024 0.288 0.186 RESID 535 (M): -4.395 -0.160 -0.476 -2.583 -1.311 -0.518 RESID 536 (K): -0.685 -0.134 0.231 -0.644 -0.118 -0.097 RESID 537 (D): 1.340 -0.110 -0.821 -0.048 0.213 -0.189 RESID 538 (P): ----- -0.100 ----- -0.032 -0.042 ----- RESID 539 (E): 0.454 -0.058 -0.076 -0.352 0.013 0.271 RESID 540 (V): 0.327 -0.333 -0.035 -0.443 -0.178 -0.441 RESID 541 (A): -0.408 -0.173 0.570 0.279 -0.340 0.900 RESID 542 (A): -4.139 -0.088 1.621 -0.131 -0.439 -0.254 RESID 543 (I): 2.349 -0.011 -1.418 0.289 0.231 -0.111 RESID 544 (M): -4.272 0.027 -0.110 -3.029 -1.959 0.172 RESID 545 (Q): 0.211 -0.298 -0.417 -0.516 -0.209 -0.140 RESID 546 (D): 3.445 -0.293 -0.077 0.612 -0.597 -0.268 RESID 547 (P): ----- -0.274 ----- 1.010 -0.534 ----- RESID 548 (V): 0.131 -0.010 1.298 -0.600 -0.431 0.298 RESID 549 (M): 1.338 0.371 0.759 -3.554 -3.271 -0.607 RESID 550 (Q): -1.775 -0.199 0.564 0.073 -0.849 -0.088 RESID 551 (S): -2.149 -0.003 0.006 -0.568 -0.587 -0.132 RESID 552 (I): 0.724 -0.378 -0.428 0.475 0.221 0.030 RESID 553 (L): -0.011 -0.062 0.225 -0.122 -0.552 0.546 RESID 554 (Q): 0.592 -0.174 -0.373 -0.093 -0.443 0.001 RESID 555 (Q): -0.356 -0.330 0.239 0.137 0.349 -0.088 RESID 556 (A): -0.462 -0.317 -1.611 -1.249 -0.017 0.251 RESID 557 (Q): -1.856 -0.044 -1.388 -0.364 -0.136 -0.214 RESID 558 (Q): -1.644 0.039 -0.367 -1.165 -0.520 -0.212 RESID 559 (N): 0.008 -0.120 -0.836 -1.209 -2.287 -0.105 RESID 560 (P): ----- -0.272 ----- 0.198 -0.638 ----- RESID 561 (A): -0.587 -0.242 0.824 -0.017 -0.262 0.207 RESID 562 (A): -0.710 -0.116 0.468 -0.918 -0.443 0.294 RESID 563 (L): 0.553 -0.302 -0.623 0.780 1.190 -0.358 RESID 564 (Q): -4.321 -0.079 -0.173 -0.692 -0.454 -0.418 RESID 565 (E): -0.229 -0.076 -0.143 -0.599 -0.063 -0.332 RESID 566 (H): -1.080 0.010 0.475 -0.091 1.637 0.054 RESID 567 (M): -2.238 -0.500 -2.689 -0.608 0.197 -0.237 RESID 568 (K): -0.282 -0.117 -0.606 -0.051 -0.161 -0.425 RESID 569 (N): 1.394 0.195 -1.436 -1.764 -0.865 0.031 RESID 570 (P): ----- -0.075 ----- -0.661 0.215 ----- RESID 571 (E): -1.777 -0.096 -0.126 -0.528 -0.082 -0.572 RESID 572 (V): -1.138 -0.108 -0.102 -0.528 0.325 -0.423 RESID 573 (F): -0.437 -0.147 -0.246 0.311 -0.331 0.054 RESID 574 (K): -2.580 0.017 0.156 -0.207 -0.256 -0.041 RESID 575 (K): -0.018 -0.100 -0.643 0.470 0.629 -0.140 RESID 576 (I): -0.022 -0.439 -0.711 0.374 -0.810 -0.258 RESID 577 (Q): -0.327 -0.113 0.929 -0.289 -0.415 0.399 RESID 578 (T): 1.266 -0.139 -0.355 -0.655 -0.430 0.191 RESID 579 (L): 0.187 -0.128 1.162 -0.062 -0.408 0.271 RESID 580 (I): 2.791 0.397 1.572 -0.504 0.749 1.082 RESID 581 (A): 1.612 -0.078 0.527 0.325 -0.754 0.033 RESID 582 (A): -2.419 -0.128 -0.619 0.281 0.684 0.096 RESID 583 (G): -1.982 ----- -0.775 -1.086 ----- -0.109 RESID 584 (I): 1.035 -0.046 0.234 -0.343 -0.959 -0.128 RESID 585 (I): -2.077 -0.142 0.603 -0.604 -1.522 -0.841 RESID 586 (R): 3.831 -0.309 -0.432 -1.016 -0.550 -0.033 RESID 587 (T): -1.426 -0.088 -0.851 -0.645 0.445 -0.510 RESID 588 (G): -2.485 ----- -1.537 -0.067 ----- -0.158 DATA CS_STAT_INFO N RMS: 1.925 ppm Count: 62 Average Difference: 0.186 +/- 1.931 ppm DATA CS_STAT_INFO HA RMS: 0.231 ppm Count: 72 Average Difference: 0.126 +/- 0.195 ppm DATA CS_STAT_INFO C RMS: 0.866 ppm Count: 63 Average Difference: 0.156 +/- 0.859 ppm DATA CS_STAT_INFO CA RMS: 0.907 ppm Count: 69 Average Difference: 0.388 +/- 0.825 ppm DATA CS_STAT_INFO CB RMS: 0.847 ppm Count: 66 Average Difference: 0.316 +/- 0.792 ppm DATA CS_STAT_INFO HN RMS: 0.380 ppm Count: 62 Average Difference: 0.043 +/- 0.381 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 520 (P): HA 4.230 4.230 4.425 -0.195 RESID 520 (P): CA 63.250 63.250 63.468 -0.218 RESID 520 (P): CB 31.960 31.960 32.434 -0.474 RESID 521 (G): N 109.400 109.400 107.311 2.089 RESID 521 (G): C 174.300 174.300 173.920 0.380 RESID 521 (G): CA 45.180 45.180 45.164 0.015 RESID 521 (G): H 8.490 8.490 7.983 0.507 RESID 522 (T): N 112.480 112.480 111.798 0.682 RESID 522 (T): HA 4.300 4.300 4.320 -0.020 RESID 522 (T): C 174.690 174.690 175.338 -0.648 RESID 522 (T): CA 61.240 61.240 62.332 -1.092 RESID 522 (T): CB 69.960 69.960 69.326 0.634 RESID 522 (T): H 7.860 7.860 8.092 -0.232 RESID 523 (S): N 117.450 117.450 117.286 0.164 RESID 523 (S): HA 3.890 3.890 4.574 -0.684 RESID 523 (S): C 173.320 173.320 175.059 -1.739 RESID 523 (S): CA 58.460 58.460 57.455 1.005 RESID 523 (S): CB 63.690 63.690 65.613 -1.923 RESID 523 (S): H 8.300 8.300 7.743 0.557 RESID 524 (N): HA 4.350 4.350 4.536 -0.186 RESID 524 (N): C 174.670 174.670 175.579 -0.909 RESID 524 (N): CA 53.060 53.060 54.452 -1.392 RESID 524 (N): CB 38.710 38.710 39.032 -0.323 RESID 525 (E): N 120.970 120.970 120.401 0.569 RESID 525 (E): HA 4.340 4.340 4.362 -0.022 RESID 525 (E): C 176.900 176.900 176.237 0.663 RESID 525 (E): CA 56.040 56.040 55.576 0.464 RESID 525 (E): CB 31.070 31.070 30.450 0.620 RESID 525 (E): H 7.970 7.970 8.099 -0.129 RESID 526 (T): N 116.960 116.960 118.238 -1.278 RESID 526 (T): HA 4.540 4.540 4.652 -0.112 RESID 526 (T): C 173.410 173.410 173.861 -0.451 RESID 526 (T): CA 60.080 60.080 60.167 -0.087 RESID 526 (T): CB 68.500 68.500 68.728 -0.228 RESID 526 (T): H 8.630 8.630 8.604 0.026 RESID 527 (P): HA 4.190 4.190 4.434 -0.244 RESID 527 (P): CA 65.110 65.110 64.543 0.567 RESID 527 (P): CB 31.580 31.580 31.983 -0.403 RESID 528 (E): N 118.610 118.610 117.145 1.465 RESID 528 (E): HA 3.980 3.980 3.855 0.125 RESID 528 (E): C 178.550 178.550 178.593 -0.043 RESID 528 (E): CA 59.580 59.580 59.866 -0.286 RESID 528 (E): CB 28.990 28.990 28.631 0.358 RESID 528 (E): H 8.550 8.550 8.630 -0.080 RESID 529 (E): N 121.090 121.090 119.561 1.529 RESID 529 (E): HA 3.930 3.930 4.107 -0.177 RESID 529 (E): C 179.470 179.470 178.747 0.723 RESID 529 (E): CA 58.950 58.950 59.400 -0.450 RESID 529 (E): CB 29.480 29.480 29.593 -0.113 RESID 529 (E): H 7.870 7.870 7.724 0.146 RESID 530 (T): N 118.050 118.050 116.615 1.435 RESID 530 (T): HA 3.750 3.750 4.059 -0.309 RESID 530 (T): C 175.770 175.770 176.713 -0.943 RESID 530 (T): CA 66.320 66.320 67.447 -1.127 RESID 530 (T): CB 68.430 68.430 68.867 -0.437 RESID 530 (T): H 8.390 8.390 7.654 0.736 RESID 531 (Y): N 122.280 122.280 120.915 1.365 RESID 531 (Y): HA 3.820 3.820 4.071 -0.251 RESID 531 (Y): C 176.420 176.420 178.226 -1.806 RESID 531 (Y): CA 61.440 61.440 61.860 -0.420 RESID 531 (Y): CB 38.110 38.110 37.472 0.638 RESID 531 (Y): H 8.050 8.050 8.103 -0.053 RESID 532 (Q): N 116.250 116.250 118.113 -1.863 RESID 532 (Q): HA 3.690 3.690 3.942 -0.252 RESID 532 (Q): C 178.800 178.800 178.597 0.203 RESID 532 (Q): CA 58.620 58.620 59.247 -0.627 RESID 532 (Q): CB 28.060 28.060 28.475 -0.415 RESID 532 (Q): H 8.010 8.010 7.941 0.069 RESID 533 (R): N 118.730 118.730 119.394 -0.664 RESID 533 (R): HA 3.920 3.920 4.021 -0.101 RESID 533 (R): C 179.030 179.030 179.021 0.009 RESID 533 (R): CA 59.140 59.140 59.092 0.048 RESID 533 (R): CB 29.800 29.800 30.088 -0.288 RESID 533 (R): H 7.800 7.800 7.848 -0.048 RESID 534 (A): N 123.500 123.500 121.869 1.631 RESID 534 (A): HA 3.960 3.960 4.010 -0.050 RESID 534 (A): C 178.860 178.860 179.503 -0.643 RESID 534 (A): CA 54.670 54.670 54.628 0.042 RESID 534 (A): CB 18.730 18.730 18.358 0.372 RESID 534 (A): H 8.210 8.210 8.040 0.170 RESID 535 (M): N 111.910 111.910 116.351 -4.441 RESID 535 (M): HA 4.020 4.020 4.153 -0.133 RESID 535 (M): C 176.890 176.890 177.309 -0.419 RESID 535 (M): CA 55.200 55.200 57.802 -2.602 RESID 535 (M): CB 31.110 31.110 32.548 -1.438 RESID 535 (M): H 7.480 7.480 7.966 -0.486 RESID 536 (K): N 116.840 116.840 117.278 -0.438 RESID 536 (K): HA 3.990 3.990 4.146 -0.156 RESID 536 (K): C 176.690 176.690 176.380 0.310 RESID 536 (K): CA 56.590 56.590 57.025 -0.435 RESID 536 (K): CB 32.340 32.340 32.463 -0.123 RESID 536 (K): H 7.180 7.180 7.258 -0.078 RESID 537 (D): N 122.680 122.680 121.359 1.321 RESID 537 (D): HA 4.800 4.800 4.882 -0.082 RESID 537 (D): C 174.720 174.720 175.561 -0.841 RESID 537 (D): CA 51.090 51.090 51.132 -0.042 RESID 537 (D): CB 41.970 41.970 41.824 0.146 RESID 537 (D): H 7.530 7.530 7.618 -0.088 RESID 538 (P): HA 4.140 4.140 4.237 -0.097 RESID 538 (P): CA 64.750 64.750 64.801 -0.051 RESID 538 (P): CB 32.120 32.120 32.090 0.029 RESID 539 (E): N 118.590 118.590 117.834 0.756 RESID 539 (E): HA 4.010 4.010 4.045 -0.035 RESID 539 (E): C 179.010 179.010 178.923 0.087 RESID 539 (E): CA 58.850 58.850 59.165 -0.315 RESID 539 (E): CB 29.340 29.340 29.195 0.145 RESID 539 (E): H 8.200 8.200 7.832 0.368 RESID 540 (V): N 120.690 120.690 120.058 0.632 RESID 540 (V): HA 3.230 3.230 3.596 -0.366 RESID 540 (V): C 177.740 177.740 177.895 -0.155 RESID 540 (V): CA 66.090 66.090 65.641 0.449 RESID 540 (V): CB 31.350 31.350 30.858 0.492 RESID 540 (V): H 7.350 7.350 7.635 -0.284 RESID 541 (A): N 121.460 121.460 122.370 -0.910 RESID 541 (A): HA 3.770 3.770 3.904 -0.134 RESID 541 (A): C 179.660 179.660 179.081 0.579 RESID 541 (A): CA 55.390 55.390 55.222 0.168 RESID 541 (A): CB 17.710 17.710 18.018 -0.308 RESID 541 (A): H 8.430 8.430 7.470 0.960 RESID 542 (A): N 117.000 117.000 120.996 -3.996 RESID 542 (A): HA 3.940 3.940 4.028 -0.088 RESID 542 (A): C 180.880 180.880 179.547 1.333 RESID 542 (A): CA 54.700 54.700 54.646 0.054 RESID 542 (A): CB 17.950 17.950 18.557 -0.607 RESID 542 (A): H 7.380 7.380 7.656 -0.276 RESID 543 (I): N 119.750 119.750 118.155 1.595 RESID 543 (I): HA 3.690 3.690 3.653 0.037 RESID 543 (I): C 177.450 177.450 178.667 -1.217 RESID 543 (I): CA 64.960 64.960 64.888 0.072 RESID 543 (I): CB 38.280 38.280 38.040 0.240 RESID 543 (I): H 7.380 7.380 7.507 -0.127 RESID 544 (M): N 113.830 113.830 118.154 -4.324 RESID 544 (M): HA 4.140 4.140 4.069 0.071 RESID 544 (M): C 177.680 177.680 177.802 -0.122 RESID 544 (M): CA 55.660 55.660 58.729 -3.069 RESID 544 (M): CB 30.690 30.690 32.634 -1.944 RESID 544 (M): H 7.870 7.870 7.793 0.077 RESID 545 (Q): N 115.210 115.210 115.530 -0.320 RESID 545 (Q): HA 4.080 4.080 4.307 -0.227 RESID 545 (Q): C 175.170 175.170 175.588 -0.418 RESID 545 (Q): CA 55.440 55.440 55.854 -0.414 RESID 545 (Q): CB 28.990 28.990 29.222 -0.232 RESID 545 (Q): H 7.340 7.340 7.429 -0.089 RESID 546 (D): N 123.270 123.270 120.043 3.227 RESID 546 (D): HA 4.720 4.720 4.969 -0.249 RESID 546 (D): C 175.220 175.220 175.385 -0.165 RESID 546 (D): CA 51.340 51.340 50.658 0.682 RESID 546 (D): CB 42.380 42.380 42.355 0.025 RESID 546 (D): H 7.320 7.320 7.649 -0.329 RESID 547 (P): HA 4.120 4.120 4.381 -0.261 RESID 547 (P): CA 64.920 64.920 63.896 1.024 RESID 547 (P): CB 32.260 32.260 32.642 -0.382 RESID 548 (V): N 119.870 119.870 118.880 0.990 RESID 548 (V): HA 3.580 3.580 3.642 -0.062 RESID 548 (V): C 179.010 179.010 178.169 0.841 RESID 548 (V): CA 66.000 66.000 65.884 0.116 RESID 548 (V): CB 31.110 31.110 31.639 -0.528 RESID 548 (V): H 8.000 8.000 7.826 0.174 RESID 549 (M): N 118.270 118.270 116.923 1.347 RESID 549 (M): HA 4.340 4.340 3.920 0.420 RESID 549 (M): C 178.830 178.830 178.003 0.827 RESID 549 (M): CA 55.140 55.140 59.171 -4.031 RESID 549 (M): CB 28.840 28.840 32.032 -3.192 RESID 549 (M): H 7.250 7.250 7.604 -0.354 RESID 550 (Q): N 118.190 118.190 119.387 -1.197 RESID 550 (Q): HA 3.740 3.740 3.952 -0.212 RESID 550 (Q): C 178.840 178.840 178.254 0.586 RESID 550 (Q): CA 59.420 59.420 59.395 0.025 RESID 550 (Q): CB 27.660 27.660 28.447 -0.787 RESID 550 (Q): H 8.310 8.310 7.944 0.366 RESID 551 (S): N 114.010 114.010 115.260 -1.250 RESID 551 (S): HA 4.140 4.140 4.222 -0.082 RESID 551 (S): C 176.840 176.840 176.807 0.033 RESID 551 (S): CA 61.330 61.330 62.074 -0.744 RESID 551 (S): CB 62.450 62.450 62.833 -0.383 RESID 551 (S): H 7.570 7.570 7.586 -0.016 RESID 552 (I): N 123.490 123.490 123.311 0.179 RESID 552 (I): HA 3.280 3.280 3.525 -0.245 RESID 552 (I): C 177.630 177.630 177.893 -0.263 RESID 552 (I): CA 65.680 65.680 64.685 0.995 RESID 552 (I): CB 37.720 37.720 37.296 0.424 RESID 552 (I): H 7.600 7.600 7.476 0.124 RESID 553 (L): N 119.520 119.520 119.490 0.030 RESID 553 (L): HA 3.750 3.750 3.797 -0.047 RESID 553 (L): C 179.440 179.440 179.074 0.366 RESID 553 (L): CA 57.950 57.950 58.126 -0.176 RESID 553 (L): CB 40.700 40.700 41.258 -0.558 RESID 553 (L): H 8.330 8.330 7.690 0.640 RESID 554 (Q): N 118.590 118.590 118.356 0.234 RESID 554 (Q): HA 3.920 3.920 3.864 0.056 RESID 554 (Q): C 178.560 178.560 178.529 0.031 RESID 554 (Q): CA 58.660 58.660 59.234 -0.574 RESID 554 (Q): CB 28.060 28.060 28.576 -0.516 RESID 554 (Q): H 7.800 7.800 7.803 -0.003 RESID 555 (Q): N 119.520 119.520 118.735 0.785 RESID 555 (Q): HA 3.930 3.930 4.015 -0.085 RESID 555 (Q): C 178.400 178.400 178.593 -0.193 RESID 555 (Q): CA 58.530 58.530 58.558 -0.028 RESID 555 (Q): CB 28.790 28.790 28.670 0.120 RESID 555 (Q): H 7.990 7.990 8.041 -0.051 RESID 556 (A): N 120.730 120.730 120.700 0.030 RESID 556 (A): HA 4.110 4.110 4.310 -0.200 RESID 556 (A): C 178.310 178.310 179.480 -1.170 RESID 556 (A): CA 53.500 53.500 54.401 -0.901 RESID 556 (A): CB 18.370 18.370 18.345 0.025 RESID 556 (A): H 8.310 8.310 8.200 0.110 RESID 557 (Q): N 115.600 115.600 118.727 -3.127 RESID 557 (Q): HA 3.960 3.960 4.106 -0.146 RESID 557 (Q): C 177.260 177.260 178.334 -1.074 RESID 557 (Q): CA 57.920 57.920 58.107 -0.187 RESID 557 (Q): CB 28.480 28.480 28.663 -0.183 RESID 557 (Q): H 7.530 7.530 7.745 -0.215 RESID 558 (Q): N 115.310 115.310 116.458 -1.148 RESID 558 (Q): HA 4.180 4.180 4.228 -0.048 RESID 558 (Q): C 176.030 176.030 176.132 -0.102 RESID 558 (Q): CA 56.550 56.550 57.184 -0.634 RESID 558 (Q): CB 29.320 29.320 29.940 -0.620 RESID 558 (Q): H 7.350 7.350 7.654 -0.304 RESID 559 (N): N 114.850 114.850 115.988 -1.138 RESID 559 (N): HA 4.950 4.950 5.032 -0.083 RESID 559 (N): C 172.420 172.420 173.485 -1.065 RESID 559 (N): CA 50.430 50.430 51.183 -0.753 RESID 559 (N): CB 38.880 38.880 40.814 -1.934 RESID 559 (N): H 7.900 7.900 7.980 -0.080 RESID 560 (P): HA 4.330 4.330 4.438 -0.108 RESID 560 (P): CA 65.000 65.000 64.960 0.040 RESID 560 (P): CB 31.680 31.680 31.975 -0.295 RESID 561 (A): N 119.920 119.920 122.014 -2.094 RESID 561 (A): HA 4.130 4.130 4.237 -0.107 RESID 561 (A): C 179.510 179.510 178.883 0.627 RESID 561 (A): CA 54.050 54.050 54.232 -0.182 RESID 561 (A): CB 18.050 18.050 18.029 0.021 RESID 561 (A): H 7.850 7.850 7.990 -0.140 RESID 562 (A): N 120.790 120.790 120.708 0.082 RESID 562 (A): HA 4.020 4.020 4.336 -0.316 RESID 562 (A): C 179.570 179.570 179.053 0.517 RESID 562 (A): CA 54.120 54.120 54.520 -0.400 RESID 562 (A): CB 18.200 18.200 18.676 -0.476 RESID 562 (A): H 7.980 7.980 7.703 0.277 RESID 563 (L): N 116.420 116.420 116.849 -0.429 RESID 563 (L): HA 3.980 3.980 4.445 -0.465 RESID 563 (L): C 178.220 178.220 178.684 -0.464 RESID 563 (L): CA 57.640 57.640 57.356 0.284 RESID 563 (L): CB 41.690 41.690 41.389 0.301 RESID 563 (L): H 7.510 7.510 7.476 0.035 RESID 564 (Q): N 115.510 115.510 119.213 -3.703 RESID 564 (Q): HA 3.860 3.860 3.958 -0.098 RESID 564 (Q): C 178.300 178.300 178.391 -0.091 RESID 564 (Q): CA 58.720 58.720 59.429 -0.709 RESID 564 (Q): CB 28.020 28.020 28.392 -0.372 RESID 564 (Q): H 7.510 7.510 7.689 -0.179 RESID 565 (E): N 117.680 117.680 118.633 -0.953 RESID 565 (E): HA 3.900 3.900 3.936 -0.036 RESID 565 (E): C 179.070 179.070 179.111 -0.041 RESID 565 (E): CA 58.380 58.380 58.948 -0.568 RESID 565 (E): CB 28.990 28.990 28.982 0.008 RESID 565 (E): H 7.440 7.440 7.818 -0.378 RESID 566 (H): N 118.220 118.220 119.134 -0.914 RESID 566 (H): HA 4.380 4.380 4.304 0.076 RESID 566 (H): C 177.280 177.280 176.718 0.562 RESID 566 (H): CA 58.860 58.860 58.882 -0.022 RESID 566 (H): CB 31.440 31.440 29.728 1.712 RESID 566 (H): H 7.420 7.420 7.622 -0.202 RESID 567 (M): N 115.200 115.200 117.591 -2.391 RESID 567 (M): HA 3.840 3.840 4.261 -0.421 RESID 567 (M): C 175.260 175.260 178.063 -2.803 RESID 567 (M): CA 57.840 57.840 58.540 -0.700 RESID 567 (M): CB 33.080 33.080 32.783 0.297 RESID 567 (M): H 7.710 7.710 7.868 -0.158 RESID 568 (K): N 116.040 116.040 116.767 -0.727 RESID 568 (K): HA 3.960 3.960 4.001 -0.041 RESID 568 (K): C 176.220 176.220 177.333 -1.113 RESID 568 (K): CA 57.390 57.390 57.671 -0.281 RESID 568 (K): CB 32.220 32.220 32.432 -0.212 RESID 568 (K): H 7.140 7.140 7.548 -0.408 RESID 569 (N): N 119.600 119.600 119.426 0.174 RESID 569 (N): HA 5.020 5.020 4.728 0.292 RESID 569 (N): C 173.920 173.920 175.184 -1.264 RESID 569 (N): CA 49.950 49.950 52.548 -2.598 RESID 569 (N): CB 39.000 39.000 39.994 -0.994 RESID 569 (N): H 7.480 7.480 7.703 -0.223 RESID 570 (P): HA 4.260 4.260 4.299 -0.039 RESID 570 (P): CA 65.110 65.110 65.888 -0.778 RESID 570 (P): CB 32.270 32.270 32.168 0.102 RESID 571 (E): N 116.870 116.870 118.214 -1.344 RESID 571 (E): HA 4.070 4.070 4.158 -0.088 RESID 571 (E): C 178.830 178.830 179.038 -0.208 RESID 571 (E): CA 58.880 58.880 59.382 -0.502 RESID 571 (E): CB 29.430 29.430 29.654 -0.224 RESID 571 (E): H 7.960 7.960 8.146 -0.186 RESID 572 (V): N 118.290 118.290 119.314 -1.024 RESID 572 (V): HA 3.660 3.660 3.805 -0.145 RESID 572 (V): C 177.620 177.620 177.902 -0.282 RESID 572 (V): CA 65.100 65.100 65.908 -0.808 RESID 572 (V): CB 32.210 32.210 31.438 0.772 RESID 572 (V): H 7.330 7.330 7.771 -0.441 RESID 573 (F): N 121.090 121.090 122.233 -1.143 RESID 573 (F): HA 3.890 3.890 4.198 -0.308 RESID 573 (F): C 176.760 176.760 177.216 -0.456 RESID 573 (F): CA 62.230 62.230 61.713 0.517 RESID 573 (F): CB 38.620 38.620 38.821 -0.201 RESID 573 (F): H 8.700 8.700 8.905 -0.205 RESID 574 (K): N 116.910 116.910 118.782 -1.872 RESID 574 (K): HA 3.790 3.790 3.720 0.070 RESID 574 (K): C 178.980 178.980 179.001 -0.021 RESID 574 (K): CA 59.480 59.480 59.460 0.020 RESID 574 (K): CB 32.200 32.200 32.270 -0.070 RESID 574 (K): H 7.800 7.800 7.774 0.026 RESID 575 (K): N 119.120 119.120 119.770 -0.650 RESID 575 (K): HA 3.910 3.910 3.978 -0.068 RESID 575 (K): C 178.520 178.520 179.021 -0.501 RESID 575 (K): CA 59.950 59.950 59.532 0.417 RESID 575 (K): CB 33.060 33.060 32.362 0.698 RESID 575 (K): H 7.170 7.170 7.281 -0.111 RESID 576 (I): N 119.180 119.180 119.002 0.178 RESID 576 (I): HA 3.320 3.320 3.731 -0.411 RESID 576 (I): C 177.820 177.820 178.227 -0.407 RESID 576 (I): CA 64.530 64.530 63.974 0.556 RESID 576 (I): CB 36.250 36.250 36.931 -0.681 RESID 576 (I): H 8.300 8.300 8.515 -0.215 RESID 577 (Q): N 118.000 118.000 118.660 -0.660 RESID 577 (Q): HA 3.670 3.670 3.796 -0.126 RESID 577 (Q): C 179.250 179.250 178.308 0.942 RESID 577 (Q): CA 59.120 59.120 59.511 -0.391 RESID 577 (Q): CB 27.840 27.840 28.300 -0.460 RESID 577 (Q): H 8.180 8.180 7.807 0.373 RESID 578 (T): N 118.670 118.670 117.367 1.303 RESID 578 (T): HA 3.760 3.760 3.871 -0.111 RESID 578 (T): C 176.060 176.060 176.452 -0.392 RESID 578 (T): CA 66.890 66.890 67.534 -0.644 RESID 578 (T): CB 68.030 68.030 68.472 -0.442 RESID 578 (T): H 7.780 7.780 7.656 0.124 RESID 579 (L): N 120.680 120.680 120.597 0.083 RESID 579 (L): HA 3.850 3.850 3.940 -0.090 RESID 579 (L): C 179.590 179.590 178.498 1.092 RESID 579 (L): CA 57.650 57.650 57.721 -0.071 RESID 579 (L): CB 40.980 40.980 41.327 -0.347 RESID 579 (L): H 7.620 7.620 7.325 0.295 RESID 580 (I): N 122.880 122.880 120.456 2.424 RESID 580 (I): HA 4.030 4.030 3.874 0.156 RESID 580 (I): C 180.260 180.260 179.104 1.156 RESID 580 (I): CA 64.730 64.730 64.927 -0.197 RESID 580 (I): CB 38.310 38.310 37.686 0.624 RESID 580 (I): H 8.540 8.540 7.538 1.002 RESID 581 (A): N 124.510 124.510 122.959 1.551 RESID 581 (A): HA 3.970 3.970 4.040 -0.070 RESID 581 (A): C 179.000 179.000 178.741 0.259 RESID 581 (A): CA 54.840 54.840 54.747 0.093 RESID 581 (A): CB 17.500 17.500 18.332 -0.832 RESID 581 (A): H 8.120 8.120 8.025 0.095 RESID 582 (A): N 116.250 116.250 118.398 -2.148 RESID 582 (A): HA 4.140 4.140 4.249 -0.109 RESID 582 (A): C 177.040 177.040 177.627 -0.587 RESID 582 (A): CA 52.180 52.180 51.750 0.430 RESID 582 (A): CB 19.860 19.860 18.888 0.972 RESID 582 (A): H 7.470 7.470 7.499 -0.029 RESID 583 (G): N 104.540 104.540 106.120 -1.580 RESID 583 (G): C 174.180 174.180 175.124 -0.944 RESID 583 (G): CA 44.790 44.790 45.888 -1.098 RESID 583 (G): H 7.600 7.600 7.610 -0.010 RESID 584 (I): N 118.630 118.630 118.192 0.438 RESID 584 (I): HA 3.760 3.760 3.771 -0.011 RESID 584 (I): C 175.660 175.660 174.947 0.713 RESID 584 (I): CA 61.550 61.550 62.716 -1.166 RESID 584 (I): CB 37.610 37.610 38.337 -0.727 RESID 584 (I): H 7.590 7.590 7.740 -0.150 RESID 585 (I): N 116.360 116.360 117.692 -1.332 RESID 585 (I): HA 4.170 4.170 4.391 -0.221 RESID 585 (I): C 174.370 174.370 175.016 -0.646 RESID 585 (I): CA 59.480 59.480 59.894 -0.414 RESID 585 (I): CB 39.630 39.630 41.032 -1.401 RESID 585 (I): H 6.490 6.490 7.224 -0.734 RESID 586 (R): N 125.450 125.450 127.609 -2.159 RESID 586 (R): HA 4.380 4.380 4.517 -0.137 RESID 586 (R): C 175.720 175.720 176.630 -0.910 RESID 586 (R): CA 54.920 54.920 55.820 -0.900 RESID 586 (R): CB 31.320 31.320 28.447 2.873 RESID 586 (R): H 8.500 8.500 8.828 -0.328 RESID 587 (T): N 113.710 113.710 114.310 -0.600 RESID 587 (T): HA 4.300 4.300 3.815 0.485 RESID 587 (T): C 174.760 174.760 174.680 0.080 RESID 587 (T): CA 61.300 61.300 63.782 -2.482 RESID 587 (T): CB 69.720 69.720 68.047 1.673 RESID 587 (T): H 8.250 8.250 8.322 -0.072 RESID 588 (G): N 110.720 110.720 110.686 0.034 RESID 588 (G): C 172.820 172.820 172.330 0.490 RESID 588 (G): CA 45.160 45.160 45.170 -0.010 RESID 588 (G): H 8.230 8.230 8.186 0.044 N HA C CA CB H RESID 521 (G): 2.089 ----- 0.380 0.015 ----- 0.507 RESID 522 (T): 0.682 -0.020 -0.648 -1.092 0.634 -0.232 RESID 523 (S): 0.164 -0.684 -1.739 1.005 -1.923 0.557 RESID 524 (N): ----- -0.186 -0.909 -1.392 -0.323 ----- RESID 525 (E): 0.569 -0.022 0.663 0.464 0.620 -0.129 RESID 526 (T): -1.278 -0.112 -0.451 -0.087 -0.228 0.026 RESID 527 (P): ----- -0.244 ----- 0.567 -0.403 ----- RESID 528 (E): 1.465 0.125 -0.043 -0.286 0.358 -0.080 RESID 529 (E): 1.529 -0.177 0.723 -0.450 -0.113 0.146 RESID 530 (T): 1.435 -0.309 -0.943 -1.127 -0.437 0.736 RESID 531 (Y): 1.365 -0.251 -1.806 -0.420 0.638 -0.053 RESID 532 (Q): -1.863 -0.252 0.203 -0.627 -0.415 0.069 RESID 533 (R): -0.664 -0.101 0.009 0.048 -0.288 -0.048 RESID 534 (A): 1.631 -0.050 -0.643 0.042 0.372 0.170 RESID 535 (M): -4.441 -0.133 -0.419 -2.602 -1.438 -0.486 RESID 536 (K): -0.438 -0.156 0.310 -0.435 -0.123 -0.078 RESID 537 (D): 1.321 -0.082 -0.841 -0.042 0.146 -0.088 RESID 538 (P): ----- -0.097 ----- -0.051 0.029 ----- RESID 539 (E): 0.756 -0.035 0.087 -0.315 0.145 0.368 RESID 540 (V): 0.632 -0.366 -0.155 0.449 0.492 -0.284 RESID 541 (A): -0.910 -0.134 0.579 0.168 -0.308 0.960 RESID 542 (A): -3.996 -0.088 1.333 0.054 -0.607 -0.276 RESID 543 (I): 1.595 0.037 -1.217 0.072 0.240 -0.127 RESID 544 (M): -4.324 0.071 -0.122 -3.069 -1.944 0.077 RESID 545 (Q): -0.320 -0.227 -0.418 -0.414 -0.232 -0.089 RESID 546 (D): 3.227 -0.249 -0.165 0.682 0.025 -0.329 RESID 547 (P): ----- -0.261 ----- 1.024 -0.382 ----- RESID 548 (V): 0.990 -0.062 0.841 0.116 -0.528 0.174 RESID 549 (M): 1.347 0.420 0.827 -4.031 -3.192 -0.354 RESID 550 (Q): -1.197 -0.212 0.586 0.025 -0.787 0.366 RESID 551 (S): -1.250 -0.082 0.033 -0.744 -0.383 -0.016 RESID 552 (I): 0.179 -0.245 -0.263 0.995 0.424 0.124 RESID 553 (L): 0.030 -0.047 0.366 -0.176 -0.558 0.640 RESID 554 (Q): 0.234 0.056 0.031 -0.574 -0.516 -0.003 RESID 555 (Q): 0.785 -0.085 -0.193 -0.028 0.120 -0.051 RESID 556 (A): 0.030 -0.200 -1.170 -0.901 0.025 0.110 RESID 557 (Q): -3.127 -0.146 -1.074 -0.187 -0.183 -0.215 RESID 558 (Q): -1.148 -0.048 -0.102 -0.634 -0.620 -0.304 RESID 559 (N): -1.138 -0.083 -1.065 -0.753 -1.934 -0.080 RESID 560 (P): ----- -0.108 ----- 0.040 -0.295 ----- RESID 561 (A): -2.094 -0.107 0.627 -0.182 0.021 -0.140 RESID 562 (A): 0.082 -0.316 0.517 -0.400 -0.476 0.277 RESID 563 (L): -0.429 -0.465 -0.464 0.284 0.301 0.035 RESID 564 (Q): -3.703 -0.098 -0.091 -0.709 -0.372 -0.179 RESID 565 (E): -0.953 -0.036 -0.041 -0.568 0.008 -0.378 RESID 566 (H): -0.914 0.076 0.562 -0.022 1.712 -0.202 RESID 567 (M): -2.391 -0.421 -2.803 -0.700 0.297 -0.158 RESID 568 (K): -0.727 -0.041 -1.113 -0.281 -0.212 -0.408 RESID 569 (N): 0.174 0.292 -1.264 -2.598 -0.994 -0.223 RESID 570 (P): ----- -0.039 ----- -0.778 0.102 ----- RESID 571 (E): -1.344 -0.088 -0.208 -0.502 -0.224 -0.186 RESID 572 (V): -1.024 -0.145 -0.282 -0.808 0.772 -0.441 RESID 573 (F): -1.143 -0.308 -0.456 0.517 -0.201 -0.205 RESID 574 (K): -1.872 0.070 -0.021 0.020 -0.070 0.026 RESID 575 (K): -0.650 -0.068 -0.501 0.417 0.698 -0.111 RESID 576 (I): 0.178 -0.411 -0.407 0.556 -0.681 -0.215 RESID 577 (Q): -0.660 -0.126 0.942 -0.391 -0.460 0.373 RESID 578 (T): 1.303 -0.111 -0.392 -0.644 -0.442 0.124 RESID 579 (L): 0.083 -0.090 1.092 -0.071 -0.347 0.295 RESID 580 (I): 2.424 0.156 1.156 -0.197 0.624 1.002 RESID 581 (A): 1.551 -0.070 0.259 0.093 -0.832 0.095 RESID 582 (A): -2.148 -0.109 -0.587 0.430 0.972 -0.029 RESID 583 (G): -1.580 ----- -0.944 -1.098 ----- -0.010 RESID 584 (I): 0.438 -0.011 0.713 -1.166 -0.727 -0.150 RESID 585 (I): -1.332 -0.221 -0.646 -0.414 -1.401 -0.734 RESID 586 (R): -2.159 -0.137 -0.910 -0.900 2.873 -0.328 RESID 587 (T): -0.600 0.485 0.080 -2.482 1.673 -0.072 RESID 588 (G): 0.034 ----- 0.490 -0.010 ----- 0.044 DATA CS_STAT_INFO N RMS: 1.660 ppm Count: 62 Average Difference: 0.379 +/- 1.629 ppm DATA CS_STAT_INFO HA RMS: 0.221 ppm Count: 72 Average Difference: 0.111 +/- 0.192 ppm DATA CS_STAT_INFO C RMS: 0.798 ppm Count: 63 Average Difference: 0.192 +/- 0.781 ppm DATA CS_STAT_INFO CA RMS: 0.981 ppm Count: 69 Average Difference: 0.398 +/- 0.903 ppm DATA CS_STAT_INFO CB RMS: 0.884 ppm Count: 66 Average Difference: 0.178 +/- 0.872 ppm DATA CS_STAT_INFO HN RMS: 0.325 ppm Count: 62 Average Difference: 0.003 +/- 0.327 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 520 (P): HA 4.230 4.230 4.601 -0.371 RESID 520 (P): CA 63.250 63.250 62.967 0.283 RESID 520 (P): CB 31.960 31.960 33.068 -1.108 RESID 521 (G): N 109.400 109.400 110.579 -1.179 RESID 521 (G): C 174.300 174.300 174.793 -0.493 RESID 521 (G): CA 45.180 45.180 45.578 -0.398 RESID 521 (G): H 8.490 8.490 8.940 -0.450 RESID 522 (T): N 112.480 112.480 113.050 -0.570 RESID 522 (T): HA 4.300 4.300 4.499 -0.199 RESID 522 (T): C 174.690 174.690 174.150 0.540 RESID 522 (T): CA 61.240 61.240 61.541 -0.301 RESID 522 (T): CB 69.960 69.960 70.512 -0.552 RESID 522 (T): H 7.860 7.860 7.794 0.066 RESID 523 (S): N 117.450 117.450 116.276 1.174 RESID 523 (S): HA 3.890 3.890 4.521 -0.631 RESID 523 (S): C 173.320 173.320 175.420 -2.100 RESID 523 (S): CA 58.460 58.460 57.943 0.517 RESID 523 (S): CB 63.690 63.690 64.343 -0.653 RESID 523 (S): H 8.300 8.300 8.387 -0.087 RESID 524 (N): HA 4.350 4.350 4.662 -0.312 RESID 524 (N): C 174.670 174.670 175.930 -1.260 RESID 524 (N): CA 53.060 53.060 54.674 -1.614 RESID 524 (N): CB 38.710 38.710 38.847 -0.137 RESID 525 (E): N 120.970 120.970 118.417 2.553 RESID 525 (E): HA 4.340 4.340 4.548 -0.208 RESID 525 (E): C 176.900 176.900 175.086 1.814 RESID 525 (E): CA 56.040 56.040 56.328 -0.288 RESID 525 (E): CB 31.070 31.070 31.928 -0.858 RESID 525 (E): H 7.970 7.970 8.461 -0.491 RESID 526 (T): N 116.960 116.960 114.575 2.385 RESID 526 (T): HA 4.540 4.540 4.804 -0.264 RESID 526 (T): C 173.410 173.410 173.503 -0.093 RESID 526 (T): CA 60.080 60.080 58.296 1.784 RESID 526 (T): CB 68.500 68.500 69.210 -0.710 RESID 526 (T): H 8.630 8.630 8.165 0.465 RESID 527 (P): HA 4.190 4.190 4.296 -0.106 RESID 527 (P): CA 65.110 65.110 64.554 0.556 RESID 527 (P): CB 31.580 31.580 32.019 -0.439 RESID 528 (E): N 118.610 118.610 117.472 1.138 RESID 528 (E): HA 3.980 3.980 3.921 0.059 RESID 528 (E): C 178.550 178.550 178.564 -0.014 RESID 528 (E): CA 59.580 59.580 59.607 -0.027 RESID 528 (E): CB 28.990 28.990 29.262 -0.272 RESID 528 (E): H 8.550 8.550 8.852 -0.302 RESID 529 (E): N 121.090 121.090 119.266 1.824 RESID 529 (E): HA 3.930 3.930 4.100 -0.170 RESID 529 (E): C 179.470 179.470 178.852 0.618 RESID 529 (E): CA 58.950 58.950 59.375 -0.425 RESID 529 (E): CB 29.480 29.480 29.670 -0.190 RESID 529 (E): H 7.870 7.870 7.804 0.066 RESID 530 (T): N 118.050 118.050 117.200 0.850 RESID 530 (T): HA 3.750 3.750 4.009 -0.259 RESID 530 (T): C 175.770 175.770 176.626 -0.856 RESID 530 (T): CA 66.320 66.320 67.311 -0.991 RESID 530 (T): CB 68.430 68.430 68.973 -0.543 RESID 530 (T): H 8.390 8.390 7.532 0.858 RESID 531 (Y): N 122.280 122.280 120.587 1.693 RESID 531 (Y): HA 3.820 3.820 4.073 -0.253 RESID 531 (Y): C 176.420 176.420 178.099 -1.679 RESID 531 (Y): CA 61.440 61.440 61.623 -0.183 RESID 531 (Y): CB 38.110 38.110 37.575 0.535 RESID 531 (Y): H 8.050 8.050 8.094 -0.044 RESID 532 (Q): N 116.250 116.250 118.076 -1.826 RESID 532 (Q): HA 3.690 3.690 3.919 -0.229 RESID 532 (Q): C 178.800 178.800 178.381 0.419 RESID 532 (Q): CA 58.620 58.620 59.038 -0.418 RESID 532 (Q): CB 28.060 28.060 28.518 -0.458 RESID 532 (Q): H 8.010 8.010 7.896 0.114 RESID 533 (R): N 118.730 118.730 119.709 -0.979 RESID 533 (R): HA 3.920 3.920 4.017 -0.097 RESID 533 (R): C 179.030 179.030 178.965 0.065 RESID 533 (R): CA 59.140 59.140 59.133 0.007 RESID 533 (R): CB 29.800 29.800 30.244 -0.444 RESID 533 (R): H 7.800 7.800 7.853 -0.053 RESID 534 (A): N 123.500 123.500 121.856 1.644 RESID 534 (A): HA 3.960 3.960 4.086 -0.126 RESID 534 (A): C 178.860 178.860 179.928 -1.068 RESID 534 (A): CA 54.670 54.670 54.713 -0.043 RESID 534 (A): CB 18.730 18.730 18.194 0.536 RESID 534 (A): H 8.210 8.210 7.963 0.247 RESID 535 (M): N 111.910 111.910 116.478 -4.568 RESID 535 (M): HA 4.020 4.020 4.201 -0.181 RESID 535 (M): C 176.890 176.890 177.273 -0.383 RESID 535 (M): CA 55.200 55.200 57.411 -2.211 RESID 535 (M): CB 31.110 31.110 32.594 -1.484 RESID 535 (M): H 7.480 7.480 7.952 -0.472 RESID 536 (K): N 116.840 116.840 117.484 -0.644 RESID 536 (K): HA 3.990 3.990 4.173 -0.183 RESID 536 (K): C 176.690 176.690 176.354 0.336 RESID 536 (K): CA 56.590 56.590 56.898 -0.308 RESID 536 (K): CB 32.340 32.340 32.462 -0.122 RESID 536 (K): H 7.180 7.180 7.306 -0.126 RESID 537 (D): N 122.680 122.680 121.306 1.374 RESID 537 (D): HA 4.800 4.800 4.905 -0.105 RESID 537 (D): C 174.720 174.720 175.261 -0.541 RESID 537 (D): CA 51.090 51.090 51.132 -0.042 RESID 537 (D): CB 41.970 41.970 41.374 0.596 RESID 537 (D): H 7.530 7.530 7.638 -0.108 RESID 538 (P): HA 4.140 4.140 4.231 -0.091 RESID 538 (P): CA 64.750 64.750 65.031 -0.281 RESID 538 (P): CB 32.120 32.120 32.070 0.050 RESID 539 (E): N 118.590 118.590 117.702 0.888 RESID 539 (E): HA 4.010 4.010 4.071 -0.061 RESID 539 (E): C 179.010 179.010 178.913 0.097 RESID 539 (E): CA 58.850 58.850 59.167 -0.317 RESID 539 (E): CB 29.340 29.340 29.160 0.180 RESID 539 (E): H 8.200 8.200 8.344 -0.144 RESID 540 (V): N 120.690 120.690 120.530 0.160 RESID 540 (V): HA 3.230 3.230 3.513 -0.283 RESID 540 (V): C 177.740 177.740 177.655 0.085 RESID 540 (V): CA 66.090 66.090 66.233 -0.143 RESID 540 (V): CB 31.350 31.350 31.515 -0.165 RESID 540 (V): H 7.350 7.350 7.591 -0.241 RESID 541 (A): N 121.460 121.460 121.964 -0.504 RESID 541 (A): HA 3.770 3.770 3.931 -0.161 RESID 541 (A): C 179.660 179.660 179.059 0.601 RESID 541 (A): CA 55.390 55.390 55.080 0.310 RESID 541 (A): CB 17.710 17.710 18.116 -0.406 RESID 541 (A): H 8.430 8.430 7.632 0.798 RESID 542 (A): N 117.000 117.000 121.141 -4.141 RESID 542 (A): HA 3.940 3.940 4.112 -0.172 RESID 542 (A): C 180.880 180.880 179.123 1.757 RESID 542 (A): CA 54.700 54.700 54.630 0.070 RESID 542 (A): CB 17.950 17.950 18.282 -0.332 RESID 542 (A): H 7.380 7.380 7.587 -0.207 RESID 543 (I): N 119.750 119.750 118.162 1.588 RESID 543 (I): HA 3.690 3.690 3.772 -0.082 RESID 543 (I): C 177.450 177.450 178.503 -1.053 RESID 543 (I): CA 64.960 64.960 64.413 0.547 RESID 543 (I): CB 38.280 38.280 38.197 0.083 RESID 543 (I): H 7.380 7.380 7.418 -0.038 RESID 544 (M): N 113.830 113.830 117.484 -3.654 RESID 544 (M): HA 4.140 4.140 4.095 0.045 RESID 544 (M): C 177.680 177.680 177.893 -0.213 RESID 544 (M): CA 55.660 55.660 58.606 -2.946 RESID 544 (M): CB 30.690 30.690 32.633 -1.943 RESID 544 (M): H 7.870 7.870 7.686 0.184 RESID 545 (Q): N 115.210 115.210 115.677 -0.467 RESID 545 (Q): HA 4.080 4.080 4.317 -0.237 RESID 545 (Q): C 175.170 175.170 175.559 -0.389 RESID 545 (Q): CA 55.440 55.440 56.045 -0.605 RESID 545 (Q): CB 28.990 28.990 29.414 -0.424 RESID 545 (Q): H 7.340 7.340 7.433 -0.093 RESID 546 (D): N 123.270 123.270 119.212 4.058 RESID 546 (D): HA 4.720 4.720 5.018 -0.298 RESID 546 (D): C 175.220 175.220 174.946 0.274 RESID 546 (D): CA 51.340 51.340 50.651 0.689 RESID 546 (D): CB 42.380 42.380 42.949 -0.569 RESID 546 (D): H 7.320 7.320 7.872 -0.552 RESID 547 (P): HA 4.120 4.120 4.344 -0.224 RESID 547 (P): CA 64.920 64.920 63.990 0.930 RESID 547 (P): CB 32.260 32.260 32.534 -0.274 RESID 548 (V): N 119.870 119.870 119.518 0.352 RESID 548 (V): HA 3.580 3.580 3.671 -0.091 RESID 548 (V): C 179.010 179.010 177.638 1.372 RESID 548 (V): CA 66.000 66.000 66.917 -0.917 RESID 548 (V): CB 31.110 31.110 31.074 0.036 RESID 548 (V): H 8.000 8.000 7.898 0.102 RESID 549 (M): N 118.270 118.270 117.127 1.143 RESID 549 (M): HA 4.340 4.340 3.991 0.349 RESID 549 (M): C 178.830 178.830 178.122 0.708 RESID 549 (M): CA 55.140 55.140 58.798 -3.658 RESID 549 (M): CB 28.840 28.840 32.050 -3.210 RESID 549 (M): H 7.250 7.250 7.864 -0.614 RESID 550 (Q): N 118.190 118.190 119.963 -1.773 RESID 550 (Q): HA 3.740 3.740 3.934 -0.194 RESID 550 (Q): C 178.840 178.840 178.269 0.571 RESID 550 (Q): CA 59.420 59.420 59.338 0.082 RESID 550 (Q): CB 27.660 27.660 28.520 -0.860 RESID 550 (Q): H 8.310 8.310 8.399 -0.089 RESID 551 (S): N 114.010 114.010 115.463 -1.453 RESID 551 (S): HA 4.140 4.140 4.392 -0.252 RESID 551 (S): C 176.840 176.840 176.862 -0.022 RESID 551 (S): CA 61.330 61.330 62.314 -0.984 RESID 551 (S): CB 62.450 62.450 63.108 -0.658 RESID 551 (S): H 7.570 7.570 7.686 -0.116 RESID 552 (I): N 123.490 123.490 122.193 1.297 RESID 552 (I): HA 3.280 3.280 3.493 -0.213 RESID 552 (I): C 177.630 177.630 177.639 -0.009 RESID 552 (I): CA 65.680 65.680 64.993 0.687 RESID 552 (I): CB 37.720 37.720 37.353 0.367 RESID 552 (I): H 7.600 7.600 7.469 0.131 RESID 553 (L): N 119.520 119.520 119.460 0.060 RESID 553 (L): HA 3.750 3.750 3.798 -0.048 RESID 553 (L): C 179.440 179.440 179.212 0.228 RESID 553 (L): CA 57.950 57.950 58.035 -0.085 RESID 553 (L): CB 40.700 40.700 41.253 -0.553 RESID 553 (L): H 8.330 8.330 7.740 0.590 RESID 554 (Q): N 118.590 118.590 117.848 0.742 RESID 554 (Q): HA 3.920 3.920 3.876 0.044 RESID 554 (Q): C 178.560 178.560 178.793 -0.233 RESID 554 (Q): CA 58.660 58.660 59.196 -0.536 RESID 554 (Q): CB 28.060 28.060 28.430 -0.371 RESID 554 (Q): H 7.800 7.800 7.818 -0.018 RESID 555 (Q): N 119.520 119.520 118.923 0.597 RESID 555 (Q): HA 3.930 3.930 4.013 -0.083 RESID 555 (Q): C 178.400 178.400 178.497 -0.097 RESID 555 (Q): CA 58.530 58.530 58.630 -0.100 RESID 555 (Q): CB 28.790 28.790 28.575 0.215 RESID 555 (Q): H 7.990 7.990 8.074 -0.084 RESID 556 (A): N 120.730 120.730 121.444 -0.714 RESID 556 (A): HA 4.110 4.110 4.351 -0.241 RESID 556 (A): C 178.310 178.310 179.393 -1.083 RESID 556 (A): CA 53.500 53.500 54.697 -1.197 RESID 556 (A): CB 18.370 18.370 18.316 0.054 RESID 556 (A): H 8.310 8.310 8.076 0.234 RESID 557 (Q): N 115.600 115.600 117.925 -2.325 RESID 557 (Q): HA 3.960 3.960 4.045 -0.085 RESID 557 (Q): C 177.260 177.260 178.564 -1.304 RESID 557 (Q): CA 57.920 57.920 58.385 -0.465 RESID 557 (Q): CB 28.480 28.480 28.575 -0.095 RESID 557 (Q): H 7.530 7.530 7.756 -0.226 RESID 558 (Q): N 115.310 115.310 116.893 -1.583 RESID 558 (Q): HA 4.180 4.180 4.149 0.031 RESID 558 (Q): C 176.030 176.030 176.507 -0.477 RESID 558 (Q): CA 56.550 56.550 57.583 -1.033 RESID 558 (Q): CB 29.320 29.320 29.814 -0.494 RESID 558 (Q): H 7.350 7.350 7.643 -0.293 RESID 559 (N): N 114.850 114.850 115.033 -0.183 RESID 559 (N): HA 4.950 4.950 5.084 -0.134 RESID 559 (N): C 172.420 172.420 173.250 -0.830 RESID 559 (N): CA 50.430 50.430 51.620 -1.190 RESID 559 (N): CB 38.880 38.880 41.175 -2.295 RESID 559 (N): H 7.900 7.900 8.077 -0.177 RESID 560 (P): HA 4.330 4.330 4.580 -0.250 RESID 560 (P): CA 65.000 65.000 64.789 0.211 RESID 560 (P): CB 31.680 31.680 32.227 -0.547 RESID 561 (A): N 119.920 119.920 120.795 -0.875 RESID 561 (A): HA 4.130 4.130 4.100 0.030 RESID 561 (A): C 179.510 179.510 178.692 0.818 RESID 561 (A): CA 54.050 54.050 54.275 -0.225 RESID 561 (A): CB 18.050 18.050 18.225 -0.175 RESID 561 (A): H 7.850 7.850 7.640 0.210 RESID 562 (A): N 120.790 120.790 121.921 -1.131 RESID 562 (A): HA 4.020 4.020 4.111 -0.091 RESID 562 (A): C 179.570 179.570 179.837 -0.267 RESID 562 (A): CA 54.120 54.120 55.395 -1.275 RESID 562 (A): CB 18.200 18.200 18.637 -0.437 RESID 562 (A): H 7.980 7.980 7.750 0.230 RESID 563 (L): N 116.420 116.420 117.151 -0.731 RESID 563 (L): HA 3.980 3.980 4.364 -0.384 RESID 563 (L): C 178.220 178.220 178.602 -0.382 RESID 563 (L): CA 57.640 57.640 56.683 0.957 RESID 563 (L): CB 41.690 41.690 40.428 1.262 RESID 563 (L): H 7.510 7.510 7.812 -0.302 RESID 564 (Q): N 115.510 115.510 120.695 -5.185 RESID 564 (Q): HA 3.860 3.860 3.931 -0.071 RESID 564 (Q): C 178.300 178.300 178.093 0.207 RESID 564 (Q): CA 58.720 58.720 59.326 -0.606 RESID 564 (Q): CB 28.020 28.020 28.723 -0.702 RESID 564 (Q): H 7.510 7.510 8.041 -0.531 RESID 565 (E): N 117.680 117.680 117.504 0.176 RESID 565 (E): HA 3.900 3.900 3.962 -0.062 RESID 565 (E): C 179.070 179.070 179.194 -0.124 RESID 565 (E): CA 58.380 58.380 58.932 -0.552 RESID 565 (E): CB 28.990 28.990 29.020 -0.030 RESID 565 (E): H 7.440 7.440 7.864 -0.424 RESID 566 (H): N 118.220 118.220 119.559 -1.339 RESID 566 (H): HA 4.380 4.380 4.368 0.012 RESID 566 (H): C 177.280 177.280 177.911 -0.631 RESID 566 (H): CA 58.860 58.860 59.173 -0.313 RESID 566 (H): CB 31.440 31.440 29.828 1.612 RESID 566 (H): H 7.420 7.420 7.517 -0.097 RESID 567 (M): N 115.200 115.200 118.471 -3.271 RESID 567 (M): HA 3.840 3.840 4.325 -0.485 RESID 567 (M): C 175.260 175.260 177.225 -1.965 RESID 567 (M): CA 57.840 57.840 58.642 -0.802 RESID 567 (M): CB 33.080 33.080 32.803 0.277 RESID 567 (M): H 7.710 7.710 7.915 -0.205 RESID 568 (K): N 116.040 116.040 115.885 0.155 RESID 568 (K): HA 3.960 3.960 4.073 -0.113 RESID 568 (K): C 176.220 176.220 176.900 -0.680 RESID 568 (K): CA 57.390 57.390 57.351 0.039 RESID 568 (K): CB 32.220 32.220 32.305 -0.085 RESID 568 (K): H 7.140 7.140 7.472 -0.332 RESID 569 (N): N 119.600 119.600 118.206 1.394 RESID 569 (N): HA 5.020 5.020 4.859 0.161 RESID 569 (N): C 173.920 173.920 175.230 -1.310 RESID 569 (N): CA 49.950 49.950 51.568 -1.617 RESID 569 (N): CB 39.000 39.000 39.965 -0.965 RESID 569 (N): H 7.480 7.480 7.452 0.028 RESID 570 (P): HA 4.260 4.260 4.344 -0.084 RESID 570 (P): CA 65.110 65.110 65.664 -0.554 RESID 570 (P): CB 32.270 32.270 32.071 0.199 RESID 571 (E): N 116.870 116.870 118.547 -1.677 RESID 571 (E): HA 4.070 4.070 4.145 -0.075 RESID 571 (E): C 178.830 178.830 178.769 0.061 RESID 571 (E): CA 58.880 58.880 59.513 -0.633 RESID 571 (E): CB 29.430 29.430 29.502 -0.072 RESID 571 (E): H 7.960 7.960 8.363 -0.403 RESID 572 (V): N 118.290 118.290 119.087 -0.797 RESID 572 (V): HA 3.660 3.660 3.823 -0.163 RESID 572 (V): C 177.620 177.620 177.753 -0.133 RESID 572 (V): CA 65.100 65.100 65.181 -0.081 RESID 572 (V): CB 32.210 32.210 31.473 0.737 RESID 572 (V): H 7.330 7.330 7.814 -0.484 RESID 573 (F): N 121.090 121.090 122.339 -1.249 RESID 573 (F): HA 3.890 3.890 3.964 -0.074 RESID 573 (F): C 176.760 176.760 176.980 -0.220 RESID 573 (F): CA 62.230 62.230 62.258 -0.028 RESID 573 (F): CB 38.620 38.620 38.946 -0.326 RESID 573 (F): H 8.700 8.700 8.554 0.146 RESID 574 (K): N 116.910 116.910 119.479 -2.569 RESID 574 (K): HA 3.790 3.790 3.791 -0.001 RESID 574 (K): C 178.980 178.980 178.812 0.168 RESID 574 (K): CA 59.480 59.480 59.668 -0.188 RESID 574 (K): CB 32.200 32.200 32.450 -0.249 RESID 574 (K): H 7.800 7.800 7.822 -0.022 RESID 575 (K): N 119.120 119.120 119.133 -0.013 RESID 575 (K): HA 3.910 3.910 3.996 -0.086 RESID 575 (K): C 178.520 178.520 179.162 -0.642 RESID 575 (K): CA 59.950 59.950 59.455 0.495 RESID 575 (K): CB 33.060 33.060 32.412 0.648 RESID 575 (K): H 7.170 7.170 7.298 -0.128 RESID 576 (I): N 119.180 119.180 119.159 0.021 RESID 576 (I): HA 3.320 3.320 3.739 -0.419 RESID 576 (I): C 177.820 177.820 178.495 -0.675 RESID 576 (I): CA 64.530 64.530 63.927 0.603 RESID 576 (I): CB 36.250 36.250 36.979 -0.729 RESID 576 (I): H 8.300 8.300 8.551 -0.251 RESID 577 (Q): N 118.000 118.000 118.136 -0.136 RESID 577 (Q): HA 3.670 3.670 3.761 -0.091 RESID 577 (Q): C 179.250 179.250 178.414 0.836 RESID 577 (Q): CA 59.120 59.120 59.202 -0.082 RESID 577 (Q): CB 27.840 27.840 28.212 -0.372 RESID 577 (Q): H 8.180 8.180 7.700 0.480 RESID 578 (T): N 118.670 118.670 116.993 1.677 RESID 578 (T): HA 3.760 3.760 3.892 -0.132 RESID 578 (T): C 176.060 176.060 176.463 -0.403 RESID 578 (T): CA 66.890 66.890 67.172 -0.282 RESID 578 (T): CB 68.030 68.030 68.593 -0.563 RESID 578 (T): H 7.780 7.780 7.543 0.237 RESID 579 (L): N 120.680 120.680 120.664 0.016 RESID 579 (L): HA 3.850 3.850 3.966 -0.116 RESID 579 (L): C 179.590 179.590 178.686 0.904 RESID 579 (L): CA 57.650 57.650 57.603 0.047 RESID 579 (L): CB 40.980 40.980 41.380 -0.400 RESID 579 (L): H 7.620 7.620 7.341 0.279 RESID 580 (I): N 122.880 122.880 120.567 2.313 RESID 580 (I): HA 4.030 4.030 3.693 0.337 RESID 580 (I): C 180.260 180.260 179.116 1.144 RESID 580 (I): CA 64.730 64.730 64.955 -0.225 RESID 580 (I): CB 38.310 38.310 37.665 0.645 RESID 580 (I): H 8.540 8.540 7.416 1.124 RESID 581 (A): N 124.510 124.510 122.838 1.672 RESID 581 (A): HA 3.970 3.970 4.030 -0.060 RESID 581 (A): C 179.000 179.000 178.804 0.196 RESID 581 (A): CA 54.840 54.840 54.751 0.089 RESID 581 (A): CB 17.500 17.500 18.323 -0.823 RESID 581 (A): H 8.120 8.120 8.065 0.055 RESID 582 (A): N 116.250 116.250 118.532 -2.282 RESID 582 (A): HA 4.140 4.140 4.216 -0.076 RESID 582 (A): C 177.040 177.040 177.734 -0.694 RESID 582 (A): CA 52.180 52.180 51.934 0.246 RESID 582 (A): CB 19.860 19.860 18.927 0.933 RESID 582 (A): H 7.470 7.470 7.485 -0.015 RESID 583 (G): N 104.540 104.540 106.114 -1.574 RESID 583 (G): C 174.180 174.180 174.878 -0.698 RESID 583 (G): CA 44.790 44.790 45.829 -1.039 RESID 583 (G): H 7.600 7.600 7.610 -0.010 RESID 584 (I): N 118.630 118.630 116.935 1.695 RESID 584 (I): HA 3.760 3.760 3.808 -0.048 RESID 584 (I): C 175.660 175.660 175.503 0.157 RESID 584 (I): CA 61.550 61.550 62.238 -0.688 RESID 584 (I): CB 37.610 37.610 38.338 -0.728 RESID 584 (I): H 7.590 7.590 7.655 -0.065 RESID 585 (I): N 116.360 116.360 119.554 -3.194 RESID 585 (I): HA 4.170 4.170 4.320 -0.150 RESID 585 (I): C 174.370 174.370 174.764 -0.394 RESID 585 (I): CA 59.480 59.480 60.182 -0.702 RESID 585 (I): CB 39.630 39.630 40.419 -0.789 RESID 585 (I): H 6.490 6.490 7.314 -0.824 RESID 586 (R): N 125.450 125.450 126.315 -0.865 RESID 586 (R): HA 4.380 4.380 4.685 -0.305 RESID 586 (R): C 175.720 175.720 176.202 -0.482 RESID 586 (R): CA 54.920 54.920 55.494 -0.574 RESID 586 (R): CB 31.320 31.320 31.235 0.085 RESID 586 (R): H 8.500 8.500 8.588 -0.088 RESID 587 (T): N 113.710 113.710 115.269 -1.559 RESID 587 (T): HA 4.300 4.300 4.463 -0.163 RESID 587 (T): C 174.760 174.760 175.047 -0.287 RESID 587 (T): CA 61.300 61.300 61.970 -0.670 RESID 587 (T): CB 69.720 69.720 69.498 0.222 RESID 587 (T): H 8.250 8.250 8.231 0.019 RESID 588 (G): N 110.720 110.720 111.741 -1.021 RESID 588 (G): C 172.820 172.820 173.805 -0.985 RESID 588 (G): CA 45.160 45.160 45.539 -0.380 RESID 588 (G): H 8.230 8.230 8.552 -0.322 N HA C CA CB H RESID 521 (G): -1.179 ----- -0.493 -0.398 ----- -0.450 RESID 522 (T): -0.570 -0.199 0.540 -0.301 -0.552 0.066 RESID 523 (S): 1.174 -0.631 -2.100 0.517 -0.653 -0.087 RESID 524 (N): ----- -0.312 -1.260 -1.614 -0.137 ----- RESID 525 (E): 2.553 -0.208 1.814 -0.288 -0.858 -0.491 RESID 526 (T): 2.385 -0.264 -0.093 1.784 -0.710 0.465 RESID 527 (P): ----- -0.106 ----- 0.556 -0.439 ----- RESID 528 (E): 1.138 0.059 -0.014 -0.027 -0.272 -0.302 RESID 529 (E): 1.824 -0.170 0.618 -0.425 -0.190 0.066 RESID 530 (T): 0.850 -0.259 -0.856 -0.991 -0.543 0.858 RESID 531 (Y): 1.693 -0.253 -1.679 -0.183 0.535 -0.044 RESID 532 (Q): -1.826 -0.229 0.419 -0.418 -0.458 0.114 RESID 533 (R): -0.979 -0.097 0.065 0.007 -0.444 -0.053 RESID 534 (A): 1.644 -0.126 -1.068 -0.043 0.536 0.247 RESID 535 (M): -4.568 -0.181 -0.383 -2.211 -1.484 -0.472 RESID 536 (K): -0.644 -0.183 0.336 -0.308 -0.122 -0.126 RESID 537 (D): 1.374 -0.105 -0.541 -0.042 0.596 -0.108 RESID 538 (P): ----- -0.091 ----- -0.281 0.050 ----- RESID 539 (E): 0.888 -0.061 0.097 -0.317 0.180 -0.144 RESID 540 (V): 0.160 -0.283 0.085 -0.143 -0.165 -0.241 RESID 541 (A): -0.504 -0.161 0.601 0.310 -0.406 0.798 RESID 542 (A): -4.141 -0.172 1.757 0.070 -0.332 -0.207 RESID 543 (I): 1.588 -0.082 -1.053 0.547 0.083 -0.038 RESID 544 (M): -3.654 0.045 -0.213 -2.946 -1.943 0.184 RESID 545 (Q): -0.467 -0.237 -0.389 -0.605 -0.424 -0.093 RESID 546 (D): 4.058 -0.298 0.274 0.689 -0.569 -0.552 RESID 547 (P): ----- -0.224 ----- 0.930 -0.274 ----- RESID 548 (V): 0.352 -0.091 1.372 -0.917 0.036 0.102 RESID 549 (M): 1.143 0.349 0.708 -3.658 -3.210 -0.614 RESID 550 (Q): -1.773 -0.194 0.571 0.082 -0.860 -0.089 RESID 551 (S): -1.453 -0.252 -0.022 -0.984 -0.658 -0.116 RESID 552 (I): 1.297 -0.213 -0.009 0.687 0.367 0.131 RESID 553 (L): 0.060 -0.048 0.228 -0.085 -0.553 0.590 RESID 554 (Q): 0.742 0.044 -0.233 -0.536 -0.371 -0.018 RESID 555 (Q): 0.597 -0.083 -0.097 -0.100 0.215 -0.084 RESID 556 (A): -0.714 -0.241 -1.083 -1.197 0.054 0.234 RESID 557 (Q): -2.325 -0.085 -1.304 -0.465 -0.095 -0.226 RESID 558 (Q): -1.583 0.031 -0.477 -1.033 -0.494 -0.293 RESID 559 (N): -0.183 -0.134 -0.830 -1.190 -2.295 -0.177 RESID 560 (P): ----- -0.250 ----- 0.211 -0.547 ----- RESID 561 (A): -0.875 0.030 0.818 -0.225 -0.175 0.210 RESID 562 (A): -1.131 -0.091 -0.267 -1.275 -0.437 0.230 RESID 563 (L): -0.731 -0.384 -0.382 0.957 1.262 -0.302 RESID 564 (Q): -5.185 -0.071 0.207 -0.606 -0.702 -0.531 RESID 565 (E): 0.176 -0.062 -0.124 -0.552 -0.030 -0.424 RESID 566 (H): -1.339 0.012 -0.631 -0.313 1.612 -0.097 RESID 567 (M): -3.271 -0.485 -1.965 -0.802 0.277 -0.205 RESID 568 (K): 0.155 -0.113 -0.680 0.039 -0.085 -0.332 RESID 569 (N): 1.394 0.161 -1.310 -1.617 -0.965 0.028 RESID 570 (P): ----- -0.084 ----- -0.554 0.199 ----- RESID 571 (E): -1.677 -0.075 0.061 -0.633 -0.072 -0.403 RESID 572 (V): -0.797 -0.163 -0.133 -0.081 0.737 -0.484 RESID 573 (F): -1.249 -0.074 -0.220 -0.028 -0.326 0.146 RESID 574 (K): -2.569 -0.001 0.168 -0.188 -0.249 -0.022 RESID 575 (K): -0.013 -0.086 -0.642 0.495 0.648 -0.128 RESID 576 (I): 0.021 -0.419 -0.675 0.603 -0.729 -0.251 RESID 577 (Q): -0.136 -0.091 0.836 -0.082 -0.372 0.480 RESID 578 (T): 1.677 -0.132 -0.403 -0.282 -0.563 0.237 RESID 579 (L): 0.016 -0.116 0.904 0.047 -0.400 0.279 RESID 580 (I): 2.313 0.337 1.144 -0.225 0.645 1.124 RESID 581 (A): 1.672 -0.060 0.196 0.089 -0.823 0.055 RESID 582 (A): -2.282 -0.076 -0.694 0.246 0.933 -0.015 RESID 583 (G): -1.574 ----- -0.698 -1.039 ----- -0.010 RESID 584 (I): 1.695 -0.048 0.157 -0.688 -0.728 -0.065 RESID 585 (I): -3.194 -0.150 -0.394 -0.702 -0.789 -0.824 RESID 586 (R): -0.865 -0.305 -0.482 -0.574 0.085 -0.088 RESID 587 (T): -1.559 -0.163 -0.287 -0.670 0.222 0.019 RESID 588 (G): -1.021 ----- -0.985 -0.380 ----- -0.322 DATA CS_STAT_INFO N RMS: 1.857 ppm Count: 62 Average Difference: 0.345 +/- 1.839 ppm DATA CS_STAT_INFO HA RMS: 0.206 ppm Count: 72 Average Difference: 0.130 +/- 0.160 ppm DATA CS_STAT_INFO C RMS: 0.806 ppm Count: 63 Average Difference: 0.178 +/- 0.792 ppm DATA CS_STAT_INFO CA RMS: 0.896 ppm Count: 69 Average Difference: 0.349 +/- 0.832 ppm DATA CS_STAT_INFO CB RMS: 0.792 ppm Count: 66 Average Difference: 0.293 +/- 0.742 ppm DATA CS_STAT_INFO HN RMS: 0.352 ppm Count: 62 Average Difference: 0.046 +/- 0.352 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 520 (P): HA 4.230 4.230 4.376 -0.146 RESID 520 (P): CA 63.250 63.250 63.128 0.122 RESID 520 (P): CB 31.960 31.960 32.140 -0.180 RESID 521 (G): N 109.400 109.400 108.013 1.387 RESID 521 (G): C 174.300 174.300 173.481 0.819 RESID 521 (G): CA 45.180 45.180 44.310 0.870 RESID 521 (G): H 8.490 8.490 7.960 0.530 RESID 522 (T): N 112.480 112.480 110.976 1.504 RESID 522 (T): HA 4.300 4.300 4.455 -0.155 RESID 522 (T): C 174.690 174.690 173.877 0.813 RESID 522 (T): CA 61.240 61.240 61.859 -0.619 RESID 522 (T): CB 69.960 69.960 69.558 0.402 RESID 522 (T): H 7.860 7.860 8.258 -0.398 RESID 523 (S): N 117.450 117.450 116.520 0.930 RESID 523 (S): HA 3.890 3.890 4.570 -0.680 RESID 523 (S): C 173.320 173.320 175.092 -1.772 RESID 523 (S): CA 58.460 58.460 57.710 0.750 RESID 523 (S): CB 63.690 63.690 64.345 -0.655 RESID 523 (S): H 8.300 8.300 7.765 0.535 RESID 524 (N): HA 4.350 4.350 4.553 -0.203 RESID 524 (N): C 174.670 174.670 175.224 -0.554 RESID 524 (N): CA 53.060 53.060 54.369 -1.309 RESID 524 (N): CB 38.710 38.710 38.491 0.219 RESID 525 (E): N 120.970 120.970 120.741 0.229 RESID 525 (E): HA 4.340 4.340 4.227 0.113 RESID 525 (E): C 176.900 176.900 175.775 1.125 RESID 525 (E): CA 56.040 56.040 57.086 -1.046 RESID 525 (E): CB 31.070 31.070 29.385 1.685 RESID 525 (E): H 7.970 7.970 8.436 -0.466 RESID 526 (T): N 116.960 116.960 118.043 -1.083 RESID 526 (T): HA 4.540 4.540 4.818 -0.278 RESID 526 (T): C 173.410 173.410 173.329 0.081 RESID 526 (T): CA 60.080 60.080 59.497 0.583 RESID 526 (T): CB 68.500 68.500 68.780 -0.280 RESID 526 (T): H 8.630 8.630 8.328 0.302 RESID 527 (P): HA 4.190 4.190 4.364 -0.174 RESID 527 (P): CA 65.110 65.110 64.862 0.248 RESID 527 (P): CB 31.580 31.580 32.026 -0.446 RESID 528 (E): N 118.610 118.610 117.105 1.505 RESID 528 (E): HA 3.980 3.980 3.945 0.035 RESID 528 (E): C 178.550 178.550 178.863 -0.313 RESID 528 (E): CA 59.580 59.580 59.656 -0.076 RESID 528 (E): CB 28.990 28.990 29.056 -0.066 RESID 528 (E): H 8.550 8.550 8.904 -0.354 RESID 529 (E): N 121.090 121.090 120.172 0.918 RESID 529 (E): HA 3.930 3.930 4.283 -0.353 RESID 529 (E): C 179.470 179.470 178.794 0.676 RESID 529 (E): CA 58.950 58.950 59.168 -0.218 RESID 529 (E): CB 29.480 29.480 29.693 -0.213 RESID 529 (E): H 7.870 7.870 7.850 0.020 RESID 530 (T): N 118.050 118.050 117.242 0.808 RESID 530 (T): HA 3.750 3.750 4.007 -0.257 RESID 530 (T): C 175.770 175.770 176.665 -0.895 RESID 530 (T): CA 66.320 66.320 67.382 -1.062 RESID 530 (T): CB 68.430 68.430 68.955 -0.525 RESID 530 (T): H 8.390 8.390 7.538 0.852 RESID 531 (Y): N 122.280 122.280 120.719 1.561 RESID 531 (Y): HA 3.820 3.820 4.106 -0.286 RESID 531 (Y): C 176.420 176.420 178.187 -1.767 RESID 531 (Y): CA 61.440 61.440 61.491 -0.051 RESID 531 (Y): CB 38.110 38.110 37.753 0.357 RESID 531 (Y): H 8.050 8.050 8.035 0.015 RESID 532 (Q): N 116.250 116.250 118.128 -1.878 RESID 532 (Q): HA 3.690 3.690 3.958 -0.268 RESID 532 (Q): C 178.800 178.800 178.650 0.150 RESID 532 (Q): CA 58.620 58.620 59.132 -0.512 RESID 532 (Q): CB 28.060 28.060 28.503 -0.443 RESID 532 (Q): H 8.010 8.010 7.882 0.128 RESID 533 (R): N 118.730 118.730 118.701 0.029 RESID 533 (R): HA 3.920 3.920 4.061 -0.141 RESID 533 (R): C 179.030 179.030 178.911 0.119 RESID 533 (R): CA 59.140 59.140 58.518 0.622 RESID 533 (R): CB 29.800 29.800 29.622 0.178 RESID 533 (R): H 7.800 7.800 7.917 -0.117 RESID 534 (A): N 123.500 123.500 122.421 1.079 RESID 534 (A): HA 3.960 3.960 4.001 -0.041 RESID 534 (A): C 178.860 178.860 179.770 -0.910 RESID 534 (A): CA 54.670 54.670 54.805 -0.135 RESID 534 (A): CB 18.730 18.730 18.240 0.490 RESID 534 (A): H 8.210 8.210 7.922 0.288 RESID 535 (M): N 111.910 111.910 115.168 -3.258 RESID 535 (M): HA 4.020 4.020 4.185 -0.165 RESID 535 (M): C 176.890 176.890 177.422 -0.532 RESID 535 (M): CA 55.200 55.200 57.228 -2.028 RESID 535 (M): CB 31.110 31.110 31.782 -0.672 RESID 535 (M): H 7.480 7.480 7.984 -0.504 RESID 536 (K): N 116.840 116.840 116.857 -0.017 RESID 536 (K): HA 3.990 3.990 4.158 -0.168 RESID 536 (K): C 176.690 176.690 176.646 0.044 RESID 536 (K): CA 56.590 56.590 57.078 -0.488 RESID 536 (K): CB 32.340 32.340 32.507 -0.167 RESID 536 (K): H 7.180 7.180 7.253 -0.073 RESID 537 (D): N 122.680 122.680 121.272 1.408 RESID 537 (D): HA 4.800 4.800 4.894 -0.094 RESID 537 (D): C 174.720 174.720 175.565 -0.845 RESID 537 (D): CA 51.090 51.090 51.112 -0.022 RESID 537 (D): CB 41.970 41.970 41.861 0.109 RESID 537 (D): H 7.530 7.530 7.679 -0.149 RESID 538 (P): HA 4.140 4.140 4.236 -0.096 RESID 538 (P): CA 64.750 64.750 64.910 -0.160 RESID 538 (P): CB 32.120 32.120 32.106 0.014 RESID 539 (E): N 118.590 118.590 117.659 0.931 RESID 539 (E): HA 4.010 4.010 4.045 -0.035 RESID 539 (E): C 179.010 179.010 178.918 0.092 RESID 539 (E): CA 58.850 58.850 59.056 -0.206 RESID 539 (E): CB 29.340 29.340 29.253 0.087 RESID 539 (E): H 8.200 8.200 7.882 0.318 RESID 540 (V): N 120.690 120.690 120.446 0.244 RESID 540 (V): HA 3.230 3.230 3.556 -0.326 RESID 540 (V): C 177.740 177.740 177.516 0.224 RESID 540 (V): CA 66.090 66.090 66.955 -0.865 RESID 540 (V): CB 31.350 31.350 31.543 -0.193 RESID 540 (V): H 7.350 7.350 7.538 -0.188 RESID 541 (A): N 121.460 121.460 122.347 -0.887 RESID 541 (A): HA 3.770 3.770 3.980 -0.210 RESID 541 (A): C 179.660 179.660 179.220 0.440 RESID 541 (A): CA 55.390 55.390 55.026 0.364 RESID 541 (A): CB 17.710 17.710 18.229 -0.519 RESID 541 (A): H 8.430 8.430 7.533 0.897 RESID 542 (A): N 117.000 117.000 121.011 -4.011 RESID 542 (A): HA 3.940 3.940 4.111 -0.171 RESID 542 (A): C 180.880 180.880 179.165 1.715 RESID 542 (A): CA 54.700 54.700 54.546 0.154 RESID 542 (A): CB 17.950 17.950 18.360 -0.410 RESID 542 (A): H 7.380 7.380 7.596 -0.216 RESID 543 (I): N 119.750 119.750 118.429 1.321 RESID 543 (I): HA 3.690 3.690 3.765 -0.075 RESID 543 (I): C 177.450 177.450 178.517 -1.067 RESID 543 (I): CA 64.960 64.960 64.482 0.478 RESID 543 (I): CB 38.280 38.280 38.187 0.093 RESID 543 (I): H 7.380 7.380 7.378 0.002 RESID 544 (M): N 113.830 113.830 117.674 -3.844 RESID 544 (M): HA 4.140 4.140 4.094 0.046 RESID 544 (M): C 177.680 177.680 177.830 -0.150 RESID 544 (M): CA 55.660 55.660 58.658 -2.998 RESID 544 (M): CB 30.690 30.690 32.692 -2.002 RESID 544 (M): H 7.870 7.870 7.741 0.129 RESID 545 (Q): N 115.210 115.210 115.629 -0.419 RESID 545 (Q): HA 4.080 4.080 4.306 -0.226 RESID 545 (Q): C 175.170 175.170 175.567 -0.397 RESID 545 (Q): CA 55.440 55.440 56.013 -0.573 RESID 545 (Q): CB 28.990 28.990 29.331 -0.341 RESID 545 (Q): H 7.340 7.340 7.427 -0.087 RESID 546 (D): N 123.270 123.270 119.558 3.712 RESID 546 (D): HA 4.720 4.720 5.001 -0.281 RESID 546 (D): C 175.220 175.220 175.142 0.078 RESID 546 (D): CA 51.340 51.340 50.590 0.750 RESID 546 (D): CB 42.380 42.380 42.614 -0.234 RESID 546 (D): H 7.320 7.320 7.737 -0.417 RESID 547 (P): HA 4.120 4.120 4.571 -0.451 RESID 547 (P): CA 64.920 64.920 63.866 1.054 RESID 547 (P): CB 32.260 32.260 32.676 -0.416 RESID 548 (V): N 119.870 119.870 119.436 0.434 RESID 548 (V): HA 3.580 3.580 3.677 -0.097 RESID 548 (V): C 179.010 179.010 177.620 1.390 RESID 548 (V): CA 66.000 66.000 66.887 -0.887 RESID 548 (V): CB 31.110 31.110 31.053 0.057 RESID 548 (V): H 8.000 8.000 7.884 0.116 RESID 549 (M): N 118.270 118.270 117.400 0.870 RESID 549 (M): HA 4.340 4.340 3.965 0.375 RESID 549 (M): C 178.830 178.830 178.326 0.504 RESID 549 (M): CA 55.140 55.140 58.937 -3.797 RESID 549 (M): CB 28.840 28.840 32.186 -3.346 RESID 549 (M): H 7.250 7.250 7.815 -0.565 RESID 550 (Q): N 118.190 118.190 119.108 -0.918 RESID 550 (Q): HA 3.740 3.740 3.932 -0.192 RESID 550 (Q): C 178.840 178.840 178.545 0.295 RESID 550 (Q): CA 59.420 59.420 59.051 0.369 RESID 550 (Q): CB 27.660 27.660 28.361 -0.701 RESID 550 (Q): H 8.310 8.310 8.439 -0.129 RESID 551 (S): N 114.010 114.010 115.958 -1.948 RESID 551 (S): HA 4.140 4.140 4.144 -0.004 RESID 551 (S): C 176.840 176.840 176.691 0.149 RESID 551 (S): CA 61.330 61.330 61.788 -0.458 RESID 551 (S): CB 62.450 62.450 63.078 -0.628 RESID 551 (S): H 7.570 7.570 7.639 -0.069 RESID 552 (I): N 123.490 123.490 122.805 0.685 RESID 552 (I): HA 3.280 3.280 3.742 -0.462 RESID 552 (I): C 177.630 177.630 178.131 -0.501 RESID 552 (I): CA 65.680 65.680 65.013 0.668 RESID 552 (I): CB 37.720 37.720 37.487 0.233 RESID 552 (I): H 7.600 7.600 7.615 -0.015 RESID 553 (L): N 119.520 119.520 119.384 0.136 RESID 553 (L): HA 3.750 3.750 3.796 -0.046 RESID 553 (L): C 179.440 179.440 179.005 0.435 RESID 553 (L): CA 57.950 57.950 58.016 -0.066 RESID 553 (L): CB 40.700 40.700 41.215 -0.514 RESID 553 (L): H 8.330 8.330 7.761 0.569 RESID 554 (Q): N 118.590 118.590 118.642 -0.052 RESID 554 (Q): HA 3.920 3.920 3.855 0.065 RESID 554 (Q): C 178.560 178.560 178.550 0.010 RESID 554 (Q): CA 58.660 58.660 59.227 -0.567 RESID 554 (Q): CB 28.060 28.060 28.529 -0.469 RESID 554 (Q): H 7.800 7.800 7.756 0.044 RESID 555 (Q): N 119.520 119.520 118.693 0.827 RESID 555 (Q): HA 3.930 3.930 4.009 -0.079 RESID 555 (Q): C 178.400 178.400 178.481 -0.081 RESID 555 (Q): CA 58.530 58.530 58.543 -0.013 RESID 555 (Q): CB 28.790 28.790 28.590 0.200 RESID 555 (Q): H 7.990 7.990 8.063 -0.073 RESID 556 (A): N 120.730 120.730 121.199 -0.469 RESID 556 (A): HA 4.110 4.110 4.381 -0.271 RESID 556 (A): C 178.310 178.310 179.571 -1.261 RESID 556 (A): CA 53.500 53.500 54.569 -1.069 RESID 556 (A): CB 18.370 18.370 18.346 0.024 RESID 556 (A): H 8.310 8.310 8.085 0.225 RESID 557 (Q): N 115.600 115.600 117.756 -2.156 RESID 557 (Q): HA 3.960 3.960 4.073 -0.113 RESID 557 (Q): C 177.260 177.260 178.532 -1.272 RESID 557 (Q): CA 57.920 57.920 58.166 -0.247 RESID 557 (Q): CB 28.480 28.480 28.486 -0.006 RESID 557 (Q): H 7.530 7.530 7.749 -0.219 RESID 558 (Q): N 115.310 115.310 117.336 -2.026 RESID 558 (Q): HA 4.180 4.180 4.144 0.036 RESID 558 (Q): C 176.030 176.030 176.489 -0.459 RESID 558 (Q): CA 56.550 56.550 57.578 -1.028 RESID 558 (Q): CB 29.320 29.320 29.821 -0.501 RESID 558 (Q): H 7.350 7.350 7.606 -0.256 RESID 559 (N): N 114.850 114.850 114.853 -0.003 RESID 559 (N): HA 4.950 4.950 5.057 -0.107 RESID 559 (N): C 172.420 172.420 173.225 -0.805 RESID 559 (N): CA 50.430 50.430 51.704 -1.274 RESID 559 (N): CB 38.880 38.880 41.221 -2.341 RESID 559 (N): H 7.900 7.900 8.102 -0.202 RESID 560 (P): HA 4.330 4.330 4.599 -0.269 RESID 560 (P): CA 65.000 65.000 64.728 0.272 RESID 560 (P): CB 31.680 31.680 32.334 -0.654 RESID 561 (A): N 119.920 119.920 120.683 -0.763 RESID 561 (A): HA 4.130 4.130 4.163 -0.033 RESID 561 (A): C 179.510 179.510 178.589 0.921 RESID 561 (A): CA 54.050 54.050 54.121 -0.071 RESID 561 (A): CB 18.050 18.050 18.356 -0.306 RESID 561 (A): H 7.850 7.850 7.654 0.196 RESID 562 (A): N 120.790 120.790 121.796 -1.006 RESID 562 (A): HA 4.020 4.020 4.358 -0.338 RESID 562 (A): C 179.570 179.570 179.888 -0.318 RESID 562 (A): CA 54.120 54.120 54.926 -0.806 RESID 562 (A): CB 18.200 18.200 18.633 -0.433 RESID 562 (A): H 7.980 7.980 7.660 0.320 RESID 563 (L): N 116.420 116.420 117.431 -1.011 RESID 563 (L): HA 3.980 3.980 4.368 -0.388 RESID 563 (L): C 178.220 178.220 178.608 -0.388 RESID 563 (L): CA 57.640 57.640 56.697 0.943 RESID 563 (L): CB 41.690 41.690 40.431 1.260 RESID 563 (L): H 7.510 7.510 7.795 -0.285 RESID 564 (Q): N 115.510 115.510 120.744 -5.234 RESID 564 (Q): HA 3.860 3.860 3.929 -0.069 RESID 564 (Q): C 178.300 178.300 178.053 0.247 RESID 564 (Q): CA 58.720 58.720 59.399 -0.679 RESID 564 (Q): CB 28.020 28.020 28.718 -0.698 RESID 564 (Q): H 7.510 7.510 8.001 -0.491 RESID 565 (E): N 117.680 117.680 117.631 0.049 RESID 565 (E): HA 3.900 3.900 3.954 -0.054 RESID 565 (E): C 179.070 179.070 179.184 -0.114 RESID 565 (E): CA 58.380 58.380 58.956 -0.576 RESID 565 (E): CB 28.990 28.990 29.017 -0.027 RESID 565 (E): H 7.440 7.440 7.816 -0.376 RESID 566 (H): N 118.220 118.220 119.578 -1.358 RESID 566 (H): HA 4.380 4.380 4.327 0.053 RESID 566 (H): C 177.280 177.280 177.004 0.276 RESID 566 (H): CA 58.860 58.860 59.206 -0.346 RESID 566 (H): CB 31.440 31.440 29.826 1.614 RESID 566 (H): H 7.420 7.420 7.406 0.014 RESID 567 (M): N 115.200 115.200 117.275 -2.075 RESID 567 (M): HA 3.840 3.840 4.310 -0.470 RESID 567 (M): C 175.260 175.260 177.687 -2.427 RESID 567 (M): CA 57.840 57.840 58.473 -0.633 RESID 567 (M): CB 33.080 33.080 32.841 0.239 RESID 567 (M): H 7.710 7.710 7.912 -0.202 RESID 568 (K): N 116.040 116.040 116.239 -0.199 RESID 568 (K): HA 3.960 3.960 4.073 -0.113 RESID 568 (K): C 176.220 176.220 176.830 -0.610 RESID 568 (K): CA 57.390 57.390 57.429 -0.039 RESID 568 (K): CB 32.220 32.220 32.383 -0.163 RESID 568 (K): H 7.140 7.140 7.575 -0.435 RESID 569 (N): N 119.600 119.600 118.298 1.302 RESID 569 (N): HA 5.020 5.020 4.816 0.204 RESID 569 (N): C 173.920 173.920 175.333 -1.413 RESID 569 (N): CA 49.950 49.950 51.629 -1.679 RESID 569 (N): CB 39.000 39.000 39.846 -0.846 RESID 569 (N): H 7.480 7.480 7.436 0.044 RESID 570 (P): HA 4.260 4.260 4.323 -0.063 RESID 570 (P): CA 65.110 65.110 65.836 -0.726 RESID 570 (P): CB 32.270 32.270 32.030 0.240 RESID 571 (E): N 116.870 116.870 118.430 -1.560 RESID 571 (E): HA 4.070 4.070 4.153 -0.083 RESID 571 (E): C 178.830 178.830 178.693 0.137 RESID 571 (E): CA 58.880 58.880 59.597 -0.717 RESID 571 (E): CB 29.430 29.430 29.467 -0.037 RESID 571 (E): H 7.960 7.960 8.572 -0.612 RESID 572 (V): N 118.290 118.290 119.051 -0.761 RESID 572 (V): HA 3.660 3.660 3.830 -0.170 RESID 572 (V): C 177.620 177.620 177.810 -0.190 RESID 572 (V): CA 65.100 65.100 65.167 -0.067 RESID 572 (V): CB 32.210 32.210 31.468 0.742 RESID 572 (V): H 7.330 7.330 7.790 -0.460 RESID 573 (F): N 121.090 121.090 122.122 -1.032 RESID 573 (F): HA 3.890 3.890 4.027 -0.137 RESID 573 (F): C 176.760 176.760 176.949 -0.189 RESID 573 (F): CA 62.230 62.230 62.268 -0.038 RESID 573 (F): CB 38.620 38.620 38.911 -0.291 RESID 573 (F): H 8.700 8.700 8.705 -0.005 RESID 574 (K): N 116.910 116.910 118.564 -1.654 RESID 574 (K): HA 3.790 3.790 3.782 0.008 RESID 574 (K): C 178.980 178.980 179.002 -0.022 RESID 574 (K): CA 59.480 59.480 59.633 -0.153 RESID 574 (K): CB 32.200 32.200 32.266 -0.066 RESID 574 (K): H 7.800 7.800 7.814 -0.014 RESID 575 (K): N 119.120 119.120 119.490 -0.370 RESID 575 (K): HA 3.910 3.910 3.994 -0.084 RESID 575 (K): C 178.520 178.520 179.090 -0.570 RESID 575 (K): CA 59.950 59.950 59.469 0.481 RESID 575 (K): CB 33.060 33.060 32.399 0.661 RESID 575 (K): H 7.170 7.170 7.251 -0.081 RESID 576 (I): N 119.180 119.180 119.316 -0.136 RESID 576 (I): HA 3.320 3.320 3.737 -0.417 RESID 576 (I): C 177.820 177.820 178.508 -0.688 RESID 576 (I): CA 64.530 64.530 64.320 0.210 RESID 576 (I): CB 36.250 36.250 37.069 -0.819 RESID 576 (I): H 8.300 8.300 8.514 -0.214 RESID 577 (Q): N 118.000 118.000 118.178 -0.178 RESID 577 (Q): HA 3.670 3.670 3.779 -0.108 RESID 577 (Q): C 179.250 179.250 178.456 0.794 RESID 577 (Q): CA 59.120 59.120 59.242 -0.122 RESID 577 (Q): CB 27.840 27.840 28.276 -0.435 RESID 577 (Q): H 8.180 8.180 7.725 0.455 RESID 578 (T): N 118.670 118.670 117.251 1.419 RESID 578 (T): HA 3.760 3.760 3.853 -0.093 RESID 578 (T): C 176.060 176.060 176.406 -0.346 RESID 578 (T): CA 66.890 66.890 67.391 -0.501 RESID 578 (T): CB 68.030 68.030 68.640 -0.610 RESID 578 (T): H 7.780 7.780 7.680 0.100 RESID 579 (L): N 120.680 120.680 120.703 -0.023 RESID 579 (L): HA 3.850 3.850 3.939 -0.089 RESID 579 (L): C 179.590 179.590 178.659 0.931 RESID 579 (L): CA 57.650 57.650 57.674 -0.024 RESID 579 (L): CB 40.980 40.980 41.351 -0.371 RESID 579 (L): H 7.620 7.620 7.369 0.251 RESID 580 (I): N 122.880 122.880 120.471 2.409 RESID 580 (I): HA 4.030 4.030 3.707 0.323 RESID 580 (I): C 180.260 180.260 179.077 1.183 RESID 580 (I): CA 64.730 64.730 64.962 -0.232 RESID 580 (I): CB 38.310 38.310 37.682 0.628 RESID 580 (I): H 8.540 8.540 7.512 1.028 RESID 581 (A): N 124.510 124.510 122.851 1.659 RESID 581 (A): HA 3.970 3.970 4.030 -0.060 RESID 581 (A): C 179.000 179.000 178.799 0.201 RESID 581 (A): CA 54.840 54.840 54.747 0.093 RESID 581 (A): CB 17.500 17.500 18.322 -0.822 RESID 581 (A): H 8.120 8.120 8.084 0.036 RESID 582 (A): N 116.250 116.250 118.496 -2.246 RESID 582 (A): HA 4.140 4.140 4.230 -0.090 RESID 582 (A): C 177.040 177.040 177.695 -0.655 RESID 582 (A): CA 52.180 52.180 51.821 0.359 RESID 582 (A): CB 19.860 19.860 18.913 0.947 RESID 582 (A): H 7.470 7.470 7.522 -0.052 RESID 583 (G): N 104.540 104.540 106.347 -1.807 RESID 583 (G): C 174.180 174.180 175.060 -0.880 RESID 583 (G): CA 44.790 44.790 45.845 -1.055 RESID 583 (G): H 7.600 7.600 7.639 -0.039 RESID 584 (I): N 118.630 118.630 117.315 1.315 RESID 584 (I): HA 3.760 3.760 3.837 -0.077 RESID 584 (I): C 175.660 175.660 175.128 0.532 RESID 584 (I): CA 61.550 61.550 62.369 -0.819 RESID 584 (I): CB 37.610 37.610 38.415 -0.805 RESID 584 (I): H 7.590 7.590 7.680 -0.090 RESID 585 (I): N 116.360 116.360 118.153 -1.793 RESID 585 (I): HA 4.170 4.170 4.398 -0.228 RESID 585 (I): C 174.370 174.370 174.677 -0.307 RESID 585 (I): CA 59.480 59.480 60.041 -0.561 RESID 585 (I): CB 39.630 39.630 40.925 -1.295 RESID 585 (I): H 6.490 6.490 7.214 -0.724 RESID 586 (R): N 125.450 125.450 125.530 -0.080 RESID 586 (R): HA 4.380 4.380 4.573 -0.193 RESID 586 (R): C 175.720 175.720 176.261 -0.541 RESID 586 (R): CA 54.920 54.920 56.371 -1.451 RESID 586 (R): CB 31.320 31.320 30.722 0.598 RESID 586 (R): H 8.500 8.500 8.668 -0.168 RESID 587 (T): N 113.710 113.710 114.592 -0.882 RESID 587 (T): HA 4.300 4.300 4.343 -0.043 RESID 587 (T): C 174.760 174.760 174.646 0.114 RESID 587 (T): CA 61.300 61.300 61.832 -0.532 RESID 587 (T): CB 69.720 69.720 69.479 0.241 RESID 587 (T): H 8.250 8.250 8.645 -0.395 RESID 588 (G): N 110.720 110.720 109.661 1.059 RESID 588 (G): C 172.820 172.820 173.252 -0.432 RESID 588 (G): CA 45.160 45.160 44.730 0.430 RESID 588 (G): H 8.230 8.230 7.851 0.379 N HA C CA CB H RESID 521 (G): 1.387 ----- 0.819 0.870 ----- 0.530 RESID 522 (T): 1.504 -0.155 0.813 -0.619 0.402 -0.398 RESID 523 (S): 0.930 -0.680 -1.772 0.750 -0.655 0.535 RESID 524 (N): ----- -0.203 -0.554 -1.309 0.219 ----- RESID 525 (E): 0.229 0.113 1.125 -1.046 1.685 -0.466 RESID 526 (T): -1.083 -0.278 0.081 0.583 -0.280 0.302 RESID 527 (P): ----- -0.174 ----- 0.248 -0.446 ----- RESID 528 (E): 1.505 0.035 -0.313 -0.076 -0.066 -0.354 RESID 529 (E): 0.918 -0.353 0.676 -0.218 -0.213 0.020 RESID 530 (T): 0.808 -0.257 -0.895 -1.062 -0.525 0.852 RESID 531 (Y): 1.561 -0.286 -1.767 -0.051 0.357 0.015 RESID 532 (Q): -1.878 -0.268 0.150 -0.512 -0.443 0.128 RESID 533 (R): 0.029 -0.141 0.119 0.622 0.178 -0.117 RESID 534 (A): 1.079 -0.041 -0.910 -0.135 0.490 0.288 RESID 535 (M): -3.258 -0.165 -0.532 -2.028 -0.672 -0.504 RESID 536 (K): -0.017 -0.168 0.044 -0.488 -0.167 -0.073 RESID 537 (D): 1.408 -0.094 -0.845 -0.022 0.109 -0.149 RESID 538 (P): ----- -0.096 ----- -0.160 0.014 ----- RESID 539 (E): 0.931 -0.035 0.092 -0.206 0.087 0.318 RESID 540 (V): 0.244 -0.326 0.224 -0.865 -0.193 -0.188 RESID 541 (A): -0.887 -0.210 0.440 0.364 -0.519 0.897 RESID 542 (A): -4.011 -0.171 1.715 0.154 -0.410 -0.216 RESID 543 (I): 1.321 -0.075 -1.067 0.478 0.093 0.002 RESID 544 (M): -3.844 0.046 -0.150 -2.998 -2.002 0.129 RESID 545 (Q): -0.419 -0.226 -0.397 -0.573 -0.341 -0.087 RESID 546 (D): 3.712 -0.281 0.078 0.750 -0.234 -0.417 RESID 547 (P): ----- -0.451 ----- 1.054 -0.416 ----- RESID 548 (V): 0.434 -0.097 1.390 -0.887 0.057 0.116 RESID 549 (M): 0.870 0.375 0.504 -3.797 -3.346 -0.565 RESID 550 (Q): -0.918 -0.192 0.295 0.369 -0.701 -0.129 RESID 551 (S): -1.948 -0.004 0.149 -0.458 -0.628 -0.069 RESID 552 (I): 0.685 -0.462 -0.501 0.668 0.233 -0.015 RESID 553 (L): 0.136 -0.046 0.435 -0.066 -0.514 0.569 RESID 554 (Q): -0.052 0.065 0.010 -0.567 -0.469 0.044 RESID 555 (Q): 0.827 -0.079 -0.081 -0.013 0.200 -0.073 RESID 556 (A): -0.469 -0.271 -1.261 -1.069 0.024 0.225 RESID 557 (Q): -2.156 -0.113 -1.272 -0.247 -0.006 -0.219 RESID 558 (Q): -2.026 0.036 -0.459 -1.028 -0.501 -0.256 RESID 559 (N): -0.003 -0.107 -0.805 -1.274 -2.341 -0.202 RESID 560 (P): ----- -0.269 ----- 0.272 -0.654 ----- RESID 561 (A): -0.763 -0.033 0.921 -0.071 -0.306 0.196 RESID 562 (A): -1.006 -0.338 -0.318 -0.806 -0.433 0.320 RESID 563 (L): -1.011 -0.388 -0.388 0.943 1.260 -0.285 RESID 564 (Q): -5.234 -0.069 0.247 -0.679 -0.698 -0.491 RESID 565 (E): 0.049 -0.054 -0.114 -0.576 -0.027 -0.376 RESID 566 (H): -1.358 0.053 0.276 -0.346 1.614 0.014 RESID 567 (M): -2.075 -0.470 -2.427 -0.633 0.239 -0.202 RESID 568 (K): -0.199 -0.113 -0.610 -0.039 -0.163 -0.435 RESID 569 (N): 1.302 0.204 -1.413 -1.679 -0.846 0.044 RESID 570 (P): ----- -0.063 ----- -0.726 0.240 ----- RESID 571 (E): -1.560 -0.083 0.137 -0.717 -0.037 -0.612 RESID 572 (V): -0.761 -0.170 -0.190 -0.067 0.742 -0.460 RESID 573 (F): -1.032 -0.137 -0.189 -0.038 -0.291 -0.005 RESID 574 (K): -1.654 0.008 -0.022 -0.153 -0.066 -0.014 RESID 575 (K): -0.370 -0.084 -0.570 0.481 0.661 -0.081 RESID 576 (I): -0.136 -0.417 -0.688 0.210 -0.819 -0.214 RESID 577 (Q): -0.178 -0.108 0.794 -0.122 -0.435 0.455 RESID 578 (T): 1.419 -0.093 -0.346 -0.501 -0.610 0.100 RESID 579 (L): -0.023 -0.089 0.931 -0.024 -0.371 0.251 RESID 580 (I): 2.409 0.323 1.183 -0.232 0.628 1.028 RESID 581 (A): 1.659 -0.060 0.201 0.093 -0.822 0.036 RESID 582 (A): -2.246 -0.090 -0.655 0.359 0.947 -0.052 RESID 583 (G): -1.807 ----- -0.880 -1.055 ----- -0.039 RESID 584 (I): 1.315 -0.077 0.532 -0.819 -0.805 -0.090 RESID 585 (I): -1.793 -0.228 -0.307 -0.561 -1.295 -0.724 RESID 586 (R): -0.080 -0.193 -0.541 -1.451 0.598 -0.168 RESID 587 (T): -0.882 -0.043 0.114 -0.532 0.241 -0.395 RESID 588 (G): 1.059 ----- -0.432 0.430 ----- 0.379 DATA CS_STAT_INFO N RMS: 1.628 ppm Count: 62 Average Difference: 0.281 +/- 1.617 ppm DATA CS_STAT_INFO HA RMS: 0.217 ppm Count: 72 Average Difference: 0.123 +/- 0.179 ppm DATA CS_STAT_INFO C RMS: 0.789 ppm Count: 63 Average Difference: 0.146 +/- 0.782 ppm DATA CS_STAT_INFO CA RMS: 0.899 ppm Count: 69 Average Difference: 0.345 +/- 0.836 ppm DATA CS_STAT_INFO CB RMS: 0.796 ppm Count: 66 Average Difference: 0.207 +/- 0.775 ppm DATA CS_STAT_INFO HN RMS: 0.360 ppm Count: 62 Average Difference: 0.022 +/- 0.362 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 520 (P): HA 4.230 4.230 4.513 -0.283 RESID 520 (P): CA 63.250 63.250 63.119 0.131 RESID 520 (P): CB 31.960 31.960 31.792 0.168 RESID 521 (G): N 109.400 109.400 112.075 -2.675 RESID 521 (G): C 174.300 174.300 173.210 1.090 RESID 521 (G): CA 45.180 45.180 44.687 0.493 RESID 521 (G): H 8.490 8.490 8.230 0.260 RESID 522 (T): N 112.480 112.480 114.533 -2.053 RESID 522 (T): HA 4.300 4.300 4.462 -0.162 RESID 522 (T): C 174.690 174.690 174.212 0.478 RESID 522 (T): CA 61.240 61.240 61.142 0.097 RESID 522 (T): CB 69.960 69.960 71.447 -1.487 RESID 522 (T): H 7.860 7.860 7.982 -0.122 RESID 523 (S): N 117.450 117.450 114.236 3.214 RESID 523 (S): HA 3.890 3.890 4.071 -0.181 RESID 523 (S): C 173.320 173.320 174.025 -0.705 RESID 523 (S): CA 58.460 58.460 59.004 -0.544 RESID 523 (S): CB 63.690 63.690 62.602 1.088 RESID 523 (S): H 8.300 8.300 8.521 -0.221 RESID 524 (N): HA 4.350 4.350 4.527 -0.177 RESID 524 (N): C 174.670 174.670 175.667 -0.997 RESID 524 (N): CA 53.060 53.060 54.492 -1.432 RESID 524 (N): CB 38.710 38.710 38.747 -0.037 RESID 525 (E): N 120.970 120.970 119.738 1.232 RESID 525 (E): HA 4.340 4.340 4.460 -0.120 RESID 525 (E): C 176.900 176.900 175.795 1.105 RESID 525 (E): CA 56.040 56.040 55.751 0.289 RESID 525 (E): CB 31.070 31.070 30.543 0.527 RESID 525 (E): H 7.970 7.970 7.995 -0.025 RESID 526 (T): N 116.960 116.960 117.663 -0.703 RESID 526 (T): HA 4.540 4.540 4.606 -0.066 RESID 526 (T): C 173.410 173.410 174.219 -0.809 RESID 526 (T): CA 60.080 60.080 59.711 0.369 RESID 526 (T): CB 68.500 68.500 68.664 -0.164 RESID 526 (T): H 8.630 8.630 8.506 0.124 RESID 527 (P): HA 4.190 4.190 4.362 -0.172 RESID 527 (P): CA 65.110 65.110 64.783 0.327 RESID 527 (P): CB 31.580 31.580 32.012 -0.432 RESID 528 (E): N 118.610 118.610 117.119 1.491 RESID 528 (E): HA 3.980 3.980 4.095 -0.115 RESID 528 (E): C 178.550 178.550 178.984 -0.434 RESID 528 (E): CA 59.580 59.580 59.620 -0.040 RESID 528 (E): CB 28.990 28.990 28.844 0.146 RESID 528 (E): H 8.550 8.550 9.001 -0.451 RESID 529 (E): N 121.090 121.090 119.992 1.098 RESID 529 (E): HA 3.930 3.930 4.278 -0.348 RESID 529 (E): C 179.470 179.470 178.688 0.782 RESID 529 (E): CA 58.950 58.950 59.396 -0.446 RESID 529 (E): CB 29.480 29.480 29.565 -0.085 RESID 529 (E): H 7.870 7.870 7.785 0.085 RESID 530 (T): N 118.050 118.050 116.807 1.243 RESID 530 (T): HA 3.750 3.750 3.973 -0.223 RESID 530 (T): C 175.770 175.770 176.205 -0.435 RESID 530 (T): CA 66.320 66.320 67.155 -0.835 RESID 530 (T): CB 68.430 68.430 68.966 -0.536 RESID 530 (T): H 8.390 8.390 7.636 0.754 RESID 531 (Y): N 122.280 122.280 122.496 -0.216 RESID 531 (Y): HA 3.820 3.820 3.967 -0.147 RESID 531 (Y): C 176.420 176.420 177.209 -0.789 RESID 531 (Y): CA 61.440 61.440 62.111 -0.671 RESID 531 (Y): CB 38.110 38.110 38.384 -0.274 RESID 531 (Y): H 8.050 8.050 7.878 0.172 RESID 532 (Q): N 116.250 116.250 117.726 -1.476 RESID 532 (Q): HA 3.690 3.690 3.850 -0.160 RESID 532 (Q): C 178.800 178.800 178.454 0.346 RESID 532 (Q): CA 58.620 58.620 58.785 -0.165 RESID 532 (Q): CB 28.060 28.060 28.359 -0.299 RESID 532 (Q): H 8.010 8.010 8.014 -0.004 RESID 533 (R): N 118.730 118.730 119.625 -0.895 RESID 533 (R): HA 3.920 3.920 4.018 -0.098 RESID 533 (R): C 179.030 179.030 179.040 -0.010 RESID 533 (R): CA 59.140 59.140 58.377 0.763 RESID 533 (R): CB 29.800 29.800 29.584 0.215 RESID 533 (R): H 7.800 7.800 7.801 -0.001 RESID 534 (A): N 123.500 123.500 121.829 1.671 RESID 534 (A): HA 3.960 3.960 4.002 -0.042 RESID 534 (A): C 178.860 178.860 179.507 -0.647 RESID 534 (A): CA 54.670 54.670 54.513 0.157 RESID 534 (A): CB 18.730 18.730 18.238 0.492 RESID 534 (A): H 8.210 8.210 7.962 0.248 RESID 535 (M): N 111.910 111.910 116.468 -4.558 RESID 535 (M): HA 4.020 4.020 3.974 0.046 RESID 535 (M): C 176.890 176.890 177.116 -0.226 RESID 535 (M): CA 55.200 55.200 57.744 -2.544 RESID 535 (M): CB 31.110 31.110 32.423 -1.313 RESID 535 (M): H 7.480 7.480 7.783 -0.303 RESID 536 (K): N 116.840 116.840 117.293 -0.453 RESID 536 (K): HA 3.990 3.990 4.085 -0.095 RESID 536 (K): C 176.690 176.690 176.350 0.340 RESID 536 (K): CA 56.590 56.590 57.117 -0.527 RESID 536 (K): CB 32.340 32.340 32.371 -0.031 RESID 536 (K): H 7.180 7.180 7.179 0.001 RESID 537 (D): N 122.680 122.680 121.163 1.517 RESID 537 (D): HA 4.800 4.800 4.845 -0.045 RESID 537 (D): C 174.720 174.720 175.364 -0.644 RESID 537 (D): CA 51.090 51.090 50.961 0.129 RESID 537 (D): CB 41.970 41.970 41.106 0.864 RESID 537 (D): H 7.530 7.530 7.552 -0.022 RESID 538 (P): HA 4.140 4.140 4.206 -0.066 RESID 538 (P): CA 64.750 64.750 64.771 -0.021 RESID 538 (P): CB 32.120 32.120 32.093 0.027 RESID 539 (E): N 118.590 118.590 117.940 0.650 RESID 539 (E): HA 4.010 4.010 4.033 -0.023 RESID 539 (E): C 179.010 179.010 178.916 0.094 RESID 539 (E): CA 58.850 58.850 59.094 -0.244 RESID 539 (E): CB 29.340 29.340 29.230 0.110 RESID 539 (E): H 8.200 8.200 7.831 0.369 RESID 540 (V): N 120.690 120.690 120.391 0.299 RESID 540 (V): HA 3.230 3.230 3.557 -0.327 RESID 540 (V): C 177.740 177.740 177.580 0.160 RESID 540 (V): CA 66.090 66.090 67.000 -0.910 RESID 540 (V): CB 31.350 31.350 31.505 -0.155 RESID 540 (V): H 7.350 7.350 7.872 -0.522 RESID 541 (A): N 121.460 121.460 121.665 -0.205 RESID 541 (A): HA 3.770 3.770 3.883 -0.113 RESID 541 (A): C 179.660 179.660 179.029 0.631 RESID 541 (A): CA 55.390 55.390 55.115 0.275 RESID 541 (A): CB 17.710 17.710 17.943 -0.233 RESID 541 (A): H 8.430 8.430 7.414 1.016 RESID 542 (A): N 117.000 117.000 121.043 -4.043 RESID 542 (A): HA 3.940 3.940 4.087 -0.147 RESID 542 (A): C 180.880 180.880 179.543 1.337 RESID 542 (A): CA 54.700 54.700 54.602 0.098 RESID 542 (A): CB 17.950 17.950 18.510 -0.560 RESID 542 (A): H 7.380 7.380 7.576 -0.196 RESID 543 (I): N 119.750 119.750 118.152 1.598 RESID 543 (I): HA 3.690 3.690 3.752 -0.062 RESID 543 (I): C 177.450 177.450 178.535 -1.085 RESID 543 (I): CA 64.960 64.960 64.506 0.454 RESID 543 (I): CB 38.280 38.280 38.079 0.201 RESID 543 (I): H 7.380 7.380 7.489 -0.109 RESID 544 (M): N 113.830 113.830 118.230 -4.400 RESID 544 (M): HA 4.140 4.140 4.108 0.032 RESID 544 (M): C 177.680 177.680 177.814 -0.134 RESID 544 (M): CA 55.660 55.660 58.864 -3.204 RESID 544 (M): CB 30.690 30.690 32.643 -1.953 RESID 544 (M): H 7.870 7.870 7.751 0.119 RESID 545 (Q): N 115.210 115.210 115.492 -0.282 RESID 545 (Q): HA 4.080 4.080 4.324 -0.244 RESID 545 (Q): C 175.170 175.170 175.540 -0.370 RESID 545 (Q): CA 55.440 55.440 55.821 -0.381 RESID 545 (Q): CB 28.990 28.990 29.233 -0.243 RESID 545 (Q): H 7.340 7.340 7.450 -0.110 RESID 546 (D): N 123.270 123.270 119.901 3.369 RESID 546 (D): HA 4.720 4.720 4.976 -0.256 RESID 546 (D): C 175.220 175.220 175.334 -0.114 RESID 546 (D): CA 51.340 51.340 50.616 0.724 RESID 546 (D): CB 42.380 42.380 42.461 -0.081 RESID 546 (D): H 7.320 7.320 7.612 -0.292 RESID 547 (P): HA 4.120 4.120 4.402 -0.282 RESID 547 (P): CA 64.920 64.920 64.057 0.863 RESID 547 (P): CB 32.260 32.260 32.486 -0.226 RESID 548 (V): N 119.870 119.870 119.478 0.392 RESID 548 (V): HA 3.580 3.580 3.700 -0.120 RESID 548 (V): C 179.010 179.010 177.940 1.070 RESID 548 (V): CA 66.000 66.000 66.018 -0.018 RESID 548 (V): CB 31.110 31.110 31.352 -0.242 RESID 548 (V): H 8.000 8.000 7.930 0.070 RESID 549 (M): N 118.270 118.270 116.607 1.663 RESID 549 (M): HA 4.340 4.340 3.882 0.458 RESID 549 (M): C 178.830 178.830 178.390 0.440 RESID 549 (M): CA 55.140 55.140 59.469 -4.330 RESID 549 (M): CB 28.840 28.840 32.102 -3.262 RESID 549 (M): H 7.250 7.250 7.567 -0.317 RESID 550 (Q): N 118.190 118.190 118.550 -0.360 RESID 550 (Q): HA 3.740 3.740 3.939 -0.199 RESID 550 (Q): C 178.840 178.840 178.391 0.449 RESID 550 (Q): CA 59.420 59.420 59.120 0.300 RESID 550 (Q): CB 27.660 27.660 28.291 -0.631 RESID 550 (Q): H 8.310 8.310 7.998 0.312 RESID 551 (S): N 114.010 114.010 115.495 -1.485 RESID 551 (S): HA 4.140 4.140 4.219 -0.079 RESID 551 (S): C 176.840 176.840 176.705 0.135 RESID 551 (S): CA 61.330 61.330 61.223 0.107 RESID 551 (S): CB 62.450 62.450 63.176 -0.726 RESID 551 (S): H 7.570 7.570 7.602 -0.032 RESID 552 (I): N 123.490 123.490 123.223 0.267 RESID 552 (I): HA 3.280 3.280 3.513 -0.233 RESID 552 (I): C 177.630 177.630 177.875 -0.245 RESID 552 (I): CA 65.680 65.680 64.792 0.888 RESID 552 (I): CB 37.720 37.720 37.342 0.379 RESID 552 (I): H 7.600 7.600 7.528 0.072 RESID 553 (L): N 119.520 119.520 119.590 -0.070 RESID 553 (L): HA 3.750 3.750 3.797 -0.047 RESID 553 (L): C 179.440 179.440 179.243 0.197 RESID 553 (L): CA 57.950 57.950 58.128 -0.178 RESID 553 (L): CB 40.700 40.700 41.284 -0.584 RESID 553 (L): H 8.330 8.330 7.638 0.692 RESID 554 (Q): N 118.590 118.590 117.865 0.725 RESID 554 (Q): HA 3.920 3.920 4.113 -0.193 RESID 554 (Q): C 178.560 178.560 179.148 -0.588 RESID 554 (Q): CA 58.660 58.660 58.876 -0.216 RESID 554 (Q): CB 28.060 28.060 28.618 -0.558 RESID 554 (Q): H 7.800 7.800 7.835 -0.035 RESID 555 (Q): N 119.520 119.520 118.997 0.523 RESID 555 (Q): HA 3.930 3.930 4.020 -0.090 RESID 555 (Q): C 178.400 178.400 178.558 -0.158 RESID 555 (Q): CA 58.530 58.530 58.613 -0.083 RESID 555 (Q): CB 28.790 28.790 28.636 0.154 RESID 555 (Q): H 7.990 7.990 8.086 -0.096 RESID 556 (A): N 120.730 120.730 120.890 -0.160 RESID 556 (A): HA 4.110 4.110 4.286 -0.176 RESID 556 (A): C 178.310 178.310 179.654 -1.344 RESID 556 (A): CA 53.500 53.500 54.611 -1.111 RESID 556 (A): CB 18.370 18.370 18.348 0.022 RESID 556 (A): H 8.310 8.310 8.140 0.170 RESID 557 (Q): N 115.600 115.600 118.351 -2.751 RESID 557 (Q): HA 3.960 3.960 4.047 -0.087 RESID 557 (Q): C 177.260 177.260 178.459 -1.199 RESID 557 (Q): CA 57.920 57.920 58.275 -0.355 RESID 557 (Q): CB 28.480 28.480 28.724 -0.244 RESID 557 (Q): H 7.530 7.530 7.762 -0.232 RESID 558 (Q): N 115.310 115.310 116.588 -1.278 RESID 558 (Q): HA 4.180 4.180 4.216 -0.036 RESID 558 (Q): C 176.030 176.030 176.183 -0.153 RESID 558 (Q): CA 56.550 56.550 57.451 -0.901 RESID 558 (Q): CB 29.320 29.320 29.933 -0.614 RESID 558 (Q): H 7.350 7.350 7.635 -0.285 RESID 559 (N): N 114.850 114.850 115.954 -1.104 RESID 559 (N): HA 4.950 4.950 5.034 -0.084 RESID 559 (N): C 172.420 172.420 173.500 -1.080 RESID 559 (N): CA 50.430 50.430 51.224 -0.794 RESID 559 (N): CB 38.880 38.880 40.843 -1.963 RESID 559 (N): H 7.900 7.900 7.985 -0.085 RESID 560 (P): HA 4.330 4.330 4.429 -0.100 RESID 560 (P): CA 65.000 65.000 65.031 -0.031 RESID 560 (P): CB 31.680 31.680 32.032 -0.352 RESID 561 (A): N 119.920 119.920 121.196 -1.276 RESID 561 (A): HA 4.130 4.130 4.248 -0.118 RESID 561 (A): C 179.510 179.510 179.108 0.402 RESID 561 (A): CA 54.050 54.050 54.141 -0.091 RESID 561 (A): CB 18.050 18.050 18.014 0.036 RESID 561 (A): H 7.850 7.850 7.978 -0.128 RESID 562 (A): N 120.790 120.790 120.426 0.364 RESID 562 (A): HA 4.020 4.020 4.011 0.009 RESID 562 (A): C 179.570 179.570 179.189 0.381 RESID 562 (A): CA 54.120 54.120 54.727 -0.607 RESID 562 (A): CB 18.200 18.200 18.644 -0.444 RESID 562 (A): H 7.980 7.980 7.669 0.311 RESID 563 (L): N 116.420 116.420 116.920 -0.500 RESID 563 (L): HA 3.980 3.980 4.438 -0.458 RESID 563 (L): C 178.220 178.220 178.723 -0.503 RESID 563 (L): CA 57.640 57.640 57.321 0.319 RESID 563 (L): CB 41.690 41.690 41.361 0.329 RESID 563 (L): H 7.510 7.510 7.473 0.037 RESID 564 (Q): N 115.510 115.510 119.243 -3.733 RESID 564 (Q): HA 3.860 3.860 3.959 -0.099 RESID 564 (Q): C 178.300 178.300 178.392 -0.092 RESID 564 (Q): CA 58.720 58.720 59.453 -0.733 RESID 564 (Q): CB 28.020 28.020 28.359 -0.339 RESID 564 (Q): H 7.510 7.510 7.617 -0.107 RESID 565 (E): N 117.680 117.680 118.670 -0.990 RESID 565 (E): HA 3.900 3.900 3.938 -0.038 RESID 565 (E): C 179.070 179.070 179.104 -0.034 RESID 565 (E): CA 58.380 58.380 58.958 -0.578 RESID 565 (E): CB 28.990 28.990 28.974 0.015 RESID 565 (E): H 7.440 7.440 7.843 -0.403 RESID 566 (H): N 118.220 118.220 119.101 -0.881 RESID 566 (H): HA 4.380 4.380 4.309 0.071 RESID 566 (H): C 177.280 177.280 176.670 0.610 RESID 566 (H): CA 58.860 58.860 58.895 -0.035 RESID 566 (H): CB 31.440 31.440 29.714 1.726 RESID 566 (H): H 7.420 7.420 7.608 -0.188 RESID 567 (M): N 115.200 115.200 117.578 -2.378 RESID 567 (M): HA 3.840 3.840 4.263 -0.423 RESID 567 (M): C 175.260 175.260 178.097 -2.837 RESID 567 (M): CA 57.840 57.840 58.595 -0.755 RESID 567 (M): CB 33.080 33.080 32.807 0.273 RESID 567 (M): H 7.710 7.710 7.883 -0.173 RESID 568 (K): N 116.040 116.040 117.157 -1.117 RESID 568 (K): HA 3.960 3.960 3.989 -0.029 RESID 568 (K): C 176.220 176.220 177.337 -1.117 RESID 568 (K): CA 57.390 57.390 57.709 -0.319 RESID 568 (K): CB 32.220 32.220 32.486 -0.266 RESID 568 (K): H 7.140 7.140 7.588 -0.448 RESID 569 (N): N 119.600 119.600 119.369 0.231 RESID 569 (N): HA 5.020 5.020 4.706 0.314 RESID 569 (N): C 173.920 173.920 175.090 -1.170 RESID 569 (N): CA 49.950 49.950 52.093 -2.143 RESID 569 (N): CB 39.000 39.000 39.448 -0.448 RESID 569 (N): H 7.480 7.480 7.765 -0.285 RESID 570 (P): HA 4.260 4.260 4.275 -0.015 RESID 570 (P): CA 65.110 65.110 65.957 -0.847 RESID 570 (P): CB 32.270 32.270 32.137 0.133 RESID 571 (E): N 116.870 116.870 119.090 -2.220 RESID 571 (E): HA 4.070 4.070 4.142 -0.072 RESID 571 (E): C 178.830 178.830 178.958 -0.128 RESID 571 (E): CA 58.880 58.880 59.694 -0.814 RESID 571 (E): CB 29.430 29.430 29.409 0.021 RESID 571 (E): H 7.960 7.960 8.661 -0.701 RESID 572 (V): N 118.290 118.290 119.361 -1.071 RESID 572 (V): HA 3.660 3.660 3.837 -0.177 RESID 572 (V): C 177.620 177.620 177.803 -0.183 RESID 572 (V): CA 65.100 65.100 65.242 -0.142 RESID 572 (V): CB 32.210 32.210 31.290 0.920 RESID 572 (V): H 7.330 7.330 7.867 -0.537 RESID 573 (F): N 121.090 121.090 122.323 -1.233 RESID 573 (F): HA 3.890 3.890 4.209 -0.319 RESID 573 (F): C 176.760 176.760 177.111 -0.351 RESID 573 (F): CA 62.230 62.230 61.598 0.632 RESID 573 (F): CB 38.620 38.620 38.905 -0.285 RESID 573 (F): H 8.700 8.700 8.847 -0.147 RESID 574 (K): N 116.910 116.910 118.286 -1.376 RESID 574 (K): HA 3.790 3.790 3.639 0.151 RESID 574 (K): C 178.980 178.980 178.923 0.057 RESID 574 (K): CA 59.480 59.480 59.808 -0.328 RESID 574 (K): CB 32.200 32.200 32.145 0.055 RESID 574 (K): H 7.800 7.800 7.845 -0.045 RESID 575 (K): N 119.120 119.120 119.564 -0.444 RESID 575 (K): HA 3.910 3.910 4.001 -0.091 RESID 575 (K): C 178.520 178.520 179.081 -0.561 RESID 575 (K): CA 59.950 59.950 59.456 0.494 RESID 575 (K): CB 33.060 33.060 32.420 0.640 RESID 575 (K): H 7.170 7.170 7.249 -0.079 RESID 576 (I): N 119.180 119.180 119.068 0.112 RESID 576 (I): HA 3.320 3.320 3.737 -0.417 RESID 576 (I): C 177.820 177.820 178.236 -0.416 RESID 576 (I): CA 64.530 64.530 64.135 0.395 RESID 576 (I): CB 36.250 36.250 36.958 -0.708 RESID 576 (I): H 8.300 8.300 8.507 -0.207 RESID 577 (Q): N 118.000 118.000 118.386 -0.386 RESID 577 (Q): HA 3.670 3.670 3.855 -0.185 RESID 577 (Q): C 179.250 179.250 178.575 0.675 RESID 577 (Q): CA 59.120 59.120 59.063 0.057 RESID 577 (Q): CB 27.840 27.840 28.315 -0.475 RESID 577 (Q): H 8.180 8.180 7.850 0.330 RESID 578 (T): N 118.670 118.670 117.081 1.589 RESID 578 (T): HA 3.760 3.760 3.882 -0.122 RESID 578 (T): C 176.060 176.060 176.510 -0.450 RESID 578 (T): CA 66.890 66.890 67.320 -0.430 RESID 578 (T): CB 68.030 68.030 68.665 -0.635 RESID 578 (T): H 7.780 7.780 7.675 0.105 RESID 579 (L): N 120.680 120.680 120.707 -0.027 RESID 579 (L): HA 3.850 3.850 4.037 -0.187 RESID 579 (L): C 179.590 179.590 178.782 0.808 RESID 579 (L): CA 57.650 57.650 57.685 -0.035 RESID 579 (L): CB 40.980 40.980 41.458 -0.478 RESID 579 (L): H 7.620 7.620 7.385 0.235 RESID 580 (I): N 122.880 122.880 120.626 2.254 RESID 580 (I): HA 4.030 4.030 3.756 0.274 RESID 580 (I): C 180.260 180.260 179.142 1.118 RESID 580 (I): CA 64.730 64.730 64.963 -0.233 RESID 580 (I): CB 38.310 38.310 37.712 0.598 RESID 580 (I): H 8.540 8.540 7.564 0.977 RESID 581 (A): N 124.510 124.510 123.026 1.484 RESID 581 (A): HA 3.970 3.970 4.098 -0.128 RESID 581 (A): C 179.000 179.000 178.728 0.272 RESID 581 (A): CA 54.840 54.840 54.566 0.274 RESID 581 (A): CB 17.500 17.500 18.229 -0.729 RESID 581 (A): H 8.120 8.120 8.018 0.102 RESID 582 (A): N 116.250 116.250 119.025 -2.775 RESID 582 (A): HA 4.140 4.140 4.229 -0.089 RESID 582 (A): C 177.040 177.040 177.706 -0.666 RESID 582 (A): CA 52.180 52.180 52.005 0.175 RESID 582 (A): CB 19.860 19.860 19.205 0.655 RESID 582 (A): H 7.470 7.470 7.467 0.003 RESID 583 (G): N 104.540 104.540 106.227 -1.687 RESID 583 (G): C 174.180 174.180 175.577 -1.397 RESID 583 (G): CA 44.790 44.790 45.911 -1.121 RESID 583 (G): H 7.600 7.600 7.612 -0.012 RESID 584 (I): N 118.630 118.630 118.759 -0.129 RESID 584 (I): HA 3.760 3.760 4.167 -0.407 RESID 584 (I): C 175.660 175.660 175.506 0.154 RESID 584 (I): CA 61.550 61.550 62.528 -0.978 RESID 584 (I): CB 37.610 37.610 38.865 -1.255 RESID 584 (I): H 7.590 7.590 7.879 -0.289 RESID 585 (I): N 116.360 116.360 117.767 -1.407 RESID 585 (I): HA 4.170 4.170 4.359 -0.189 RESID 585 (I): C 174.370 174.370 175.725 -1.355 RESID 585 (I): CA 59.480 59.480 60.142 -0.663 RESID 585 (I): CB 39.630 39.630 40.486 -0.856 RESID 585 (I): H 6.490 6.490 7.340 -0.850 RESID 586 (R): N 125.450 125.450 122.382 3.068 RESID 586 (R): HA 4.380 4.380 3.875 0.505 RESID 586 (R): C 175.720 175.720 178.289 -2.569 RESID 586 (R): CA 54.920 54.920 59.062 -4.142 RESID 586 (R): CB 31.320 31.320 28.660 2.660 RESID 586 (R): H 8.500 8.500 8.982 -0.482 RESID 587 (T): N 113.710 113.710 113.456 0.254 RESID 587 (T): HA 4.300 4.300 4.117 0.183 RESID 587 (T): C 174.760 174.760 175.520 -0.760 RESID 587 (T): CA 61.300 61.300 64.962 -3.662 RESID 587 (T): CB 69.720 69.720 68.850 0.870 RESID 587 (T): H 8.250 8.250 8.242 0.008 RESID 588 (G): N 110.720 110.720 110.419 0.301 RESID 588 (G): C 172.820 172.820 173.047 -0.227 RESID 588 (G): CA 45.160 45.160 44.830 0.330 RESID 588 (G): H 8.230 8.230 7.667 0.563 N HA C CA CB H RESID 521 (G): -2.675 ----- 1.090 0.493 ----- 0.260 RESID 522 (T): -2.053 -0.162 0.478 0.097 -1.487 -0.122 RESID 523 (S): 3.214 -0.181 -0.705 -0.544 1.088 -0.221 RESID 524 (N): ----- -0.177 -0.997 -1.432 -0.037 ----- RESID 525 (E): 1.232 -0.120 1.105 0.289 0.527 -0.025 RESID 526 (T): -0.703 -0.066 -0.809 0.369 -0.164 0.124 RESID 527 (P): ----- -0.172 ----- 0.327 -0.432 ----- RESID 528 (E): 1.491 -0.115 -0.434 -0.040 0.146 -0.451 RESID 529 (E): 1.098 -0.348 0.782 -0.446 -0.085 0.085 RESID 530 (T): 1.243 -0.223 -0.435 -0.835 -0.536 0.754 RESID 531 (Y): -0.216 -0.147 -0.789 -0.671 -0.274 0.172 RESID 532 (Q): -1.476 -0.160 0.346 -0.165 -0.299 -0.004 RESID 533 (R): -0.895 -0.098 -0.010 0.763 0.215 -0.001 RESID 534 (A): 1.671 -0.042 -0.647 0.157 0.492 0.248 RESID 535 (M): -4.558 0.046 -0.226 -2.544 -1.313 -0.303 RESID 536 (K): -0.453 -0.095 0.340 -0.527 -0.031 0.001 RESID 537 (D): 1.517 -0.045 -0.644 0.129 0.864 -0.022 RESID 538 (P): ----- -0.066 ----- -0.021 0.027 ----- RESID 539 (E): 0.650 -0.023 0.094 -0.244 0.110 0.369 RESID 540 (V): 0.299 -0.327 0.160 -0.910 -0.155 -0.522 RESID 541 (A): -0.205 -0.113 0.631 0.275 -0.233 1.016 RESID 542 (A): -4.043 -0.147 1.337 0.098 -0.560 -0.196 RESID 543 (I): 1.598 -0.062 -1.085 0.454 0.201 -0.109 RESID 544 (M): -4.400 0.032 -0.134 -3.204 -1.953 0.119 RESID 545 (Q): -0.282 -0.244 -0.370 -0.381 -0.243 -0.110 RESID 546 (D): 3.369 -0.256 -0.114 0.724 -0.081 -0.292 RESID 547 (P): ----- -0.282 ----- 0.863 -0.226 ----- RESID 548 (V): 0.392 -0.120 1.070 -0.018 -0.242 0.070 RESID 549 (M): 1.663 0.458 0.440 -4.330 -3.262 -0.317 RESID 550 (Q): -0.360 -0.199 0.449 0.300 -0.631 0.312 RESID 551 (S): -1.485 -0.079 0.135 0.107 -0.726 -0.032 RESID 552 (I): 0.267 -0.233 -0.245 0.888 0.379 0.072 RESID 553 (L): -0.070 -0.047 0.197 -0.178 -0.584 0.692 RESID 554 (Q): 0.725 -0.193 -0.588 -0.216 -0.558 -0.035 RESID 555 (Q): 0.523 -0.090 -0.158 -0.083 0.154 -0.096 RESID 556 (A): -0.160 -0.176 -1.344 -1.111 0.022 0.170 RESID 557 (Q): -2.751 -0.087 -1.199 -0.355 -0.244 -0.232 RESID 558 (Q): -1.278 -0.036 -0.153 -0.901 -0.614 -0.285 RESID 559 (N): -1.104 -0.084 -1.080 -0.794 -1.963 -0.085 RESID 560 (P): ----- -0.100 ----- -0.031 -0.352 ----- RESID 561 (A): -1.276 -0.118 0.402 -0.091 0.036 -0.128 RESID 562 (A): 0.364 0.009 0.381 -0.607 -0.444 0.311 RESID 563 (L): -0.500 -0.458 -0.503 0.319 0.329 0.037 RESID 564 (Q): -3.733 -0.099 -0.092 -0.733 -0.339 -0.107 RESID 565 (E): -0.990 -0.038 -0.034 -0.578 0.015 -0.403 RESID 566 (H): -0.881 0.071 0.610 -0.035 1.726 -0.188 RESID 567 (M): -2.378 -0.423 -2.837 -0.755 0.273 -0.173 RESID 568 (K): -1.117 -0.029 -1.117 -0.319 -0.266 -0.448 RESID 569 (N): 0.231 0.314 -1.170 -2.143 -0.448 -0.285 RESID 570 (P): ----- -0.015 ----- -0.847 0.133 ----- RESID 571 (E): -2.220 -0.072 -0.128 -0.814 0.021 -0.701 RESID 572 (V): -1.071 -0.177 -0.183 -0.142 0.920 -0.537 RESID 573 (F): -1.233 -0.319 -0.351 0.632 -0.285 -0.147 RESID 574 (K): -1.376 0.151 0.057 -0.328 0.055 -0.045 RESID 575 (K): -0.444 -0.091 -0.561 0.494 0.640 -0.079 RESID 576 (I): 0.112 -0.417 -0.416 0.395 -0.708 -0.207 RESID 577 (Q): -0.386 -0.185 0.675 0.057 -0.475 0.330 RESID 578 (T): 1.589 -0.122 -0.450 -0.430 -0.635 0.105 RESID 579 (L): -0.027 -0.187 0.808 -0.035 -0.478 0.235 RESID 580 (I): 2.254 0.274 1.118 -0.233 0.598 0.977 RESID 581 (A): 1.484 -0.128 0.272 0.274 -0.729 0.102 RESID 582 (A): -2.775 -0.089 -0.666 0.175 0.655 0.003 RESID 583 (G): -1.687 ----- -1.397 -1.121 ----- -0.012 RESID 584 (I): -0.129 -0.407 0.154 -0.978 -1.255 -0.289 RESID 585 (I): -1.407 -0.189 -1.355 -0.663 -0.856 -0.850 RESID 586 (R): 3.068 0.505 -2.569 -4.142 2.660 -0.482 RESID 587 (T): 0.254 0.183 -0.760 -3.662 0.870 0.008 RESID 588 (G): 0.301 ----- -0.227 0.330 ----- 0.563 DATA CS_STAT_INFO N RMS: 1.755 ppm Count: 62 Average Difference: 0.358 +/- 1.732 ppm DATA CS_STAT_INFO HA RMS: 0.209 ppm Count: 72 Average Difference: 0.097 +/- 0.186 ppm DATA CS_STAT_INFO C RMS: 0.835 ppm Count: 63 Average Difference: 0.220 +/- 0.812 ppm DATA CS_STAT_INFO CA RMS: 1.140 ppm Count: 69 Average Difference: 0.428 +/- 1.065 ppm DATA CS_STAT_INFO CB RMS: 0.838 ppm Count: 66 Average Difference: 0.165 +/- 0.828 ppm DATA CS_STAT_INFO HN RMS: 0.349 ppm Count: 62 Average Difference: 0.023 +/- 0.351 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 520 (P): HA 4.230 4.230 4.518 -0.287 RESID 520 (P): CA 63.250 63.250 63.002 0.248 RESID 520 (P): CB 31.960 31.960 32.157 -0.197 RESID 521 (G): N 109.400 109.400 109.473 -0.073 RESID 521 (G): C 174.300 174.300 174.470 -0.170 RESID 521 (G): CA 45.180 45.180 45.280 -0.100 RESID 521 (G): H 8.490 8.490 8.885 -0.395 RESID 522 (T): N 112.480 112.480 112.700 -0.220 RESID 522 (T): HA 4.300 4.300 4.421 -0.121 RESID 522 (T): C 174.690 174.690 175.128 -0.438 RESID 522 (T): CA 61.240 61.240 61.781 -0.540 RESID 522 (T): CB 69.960 69.960 69.631 0.329 RESID 522 (T): H 7.860 7.860 7.980 -0.120 RESID 523 (S): N 117.450 117.450 118.483 -1.033 RESID 523 (S): HA 3.890 3.890 4.617 -0.727 RESID 523 (S): C 173.320 173.320 173.349 -0.029 RESID 523 (S): CA 58.460 58.460 57.668 0.792 RESID 523 (S): CB 63.690 63.690 65.323 -1.633 RESID 523 (S): H 8.300 8.300 8.042 0.258 RESID 524 (N): HA 4.350 4.350 4.622 -0.272 RESID 524 (N): C 174.670 174.670 174.700 -0.030 RESID 524 (N): CA 53.060 53.060 53.190 -0.130 RESID 524 (N): CB 38.710 38.710 38.605 0.105 RESID 525 (E): N 120.970 120.970 124.865 -3.895 RESID 525 (E): HA 4.340 4.340 4.274 0.067 RESID 525 (E): C 176.900 176.900 176.178 0.722 RESID 525 (E): CA 56.040 56.040 57.183 -1.143 RESID 525 (E): CB 31.070 31.070 30.215 0.855 RESID 525 (E): H 7.970 7.970 8.456 -0.486 RESID 526 (T): N 116.960 116.960 115.853 1.107 RESID 526 (T): HA 4.540 4.540 4.730 -0.190 RESID 526 (T): C 173.410 173.410 173.299 0.111 RESID 526 (T): CA 60.080 60.080 59.493 0.587 RESID 526 (T): CB 68.500 68.500 68.774 -0.274 RESID 526 (T): H 8.630 8.630 8.211 0.419 RESID 527 (P): HA 4.190 4.190 4.360 -0.170 RESID 527 (P): CA 65.110 65.110 64.827 0.283 RESID 527 (P): CB 31.580 31.580 32.002 -0.422 RESID 528 (E): N 118.610 118.610 117.135 1.475 RESID 528 (E): HA 3.980 3.980 3.942 0.038 RESID 528 (E): C 178.550 178.550 178.841 -0.291 RESID 528 (E): CA 59.580 59.580 59.663 -0.083 RESID 528 (E): CB 28.990 28.990 29.055 -0.065 RESID 528 (E): H 8.550 8.550 8.899 -0.349 RESID 529 (E): N 121.090 121.090 120.109 0.981 RESID 529 (E): HA 3.930 3.930 4.289 -0.359 RESID 529 (E): C 179.470 179.470 178.785 0.685 RESID 529 (E): CA 58.950 58.950 59.130 -0.180 RESID 529 (E): CB 29.480 29.480 29.696 -0.216 RESID 529 (E): H 7.870 7.870 7.802 0.068 RESID 530 (T): N 118.050 118.050 117.226 0.824 RESID 530 (T): HA 3.750 3.750 4.014 -0.264 RESID 530 (T): C 175.770 175.770 176.652 -0.882 RESID 530 (T): CA 66.320 66.320 67.345 -1.025 RESID 530 (T): CB 68.430 68.430 68.972 -0.542 RESID 530 (T): H 8.390 8.390 7.519 0.871 RESID 531 (Y): N 122.280 122.280 120.911 1.369 RESID 531 (Y): HA 3.820 3.820 4.057 -0.237 RESID 531 (Y): C 176.420 176.420 177.947 -1.527 RESID 531 (Y): CA 61.440 61.440 61.390 0.050 RESID 531 (Y): CB 38.110 38.110 37.931 0.179 RESID 531 (Y): H 8.050 8.050 8.099 -0.049 RESID 532 (Q): N 116.250 116.250 117.937 -1.687 RESID 532 (Q): HA 3.690 3.690 3.925 -0.235 RESID 532 (Q): C 178.800 178.800 178.330 0.470 RESID 532 (Q): CA 58.620 58.620 58.761 -0.141 RESID 532 (Q): CB 28.060 28.060 28.272 -0.212 RESID 532 (Q): H 8.010 8.010 8.041 -0.031 RESID 533 (R): N 118.730 118.730 120.728 -1.998 RESID 533 (R): HA 3.920 3.920 4.019 -0.099 RESID 533 (R): C 179.030 179.030 178.945 0.085 RESID 533 (R): CA 59.140 59.140 59.032 0.108 RESID 533 (R): CB 29.800 29.800 30.205 -0.405 RESID 533 (R): H 7.800 7.800 7.835 -0.035 RESID 534 (A): N 123.500 123.500 122.442 1.058 RESID 534 (A): HA 3.960 3.960 4.070 -0.110 RESID 534 (A): C 178.860 178.860 180.265 -1.405 RESID 534 (A): CA 54.670 54.670 54.838 -0.168 RESID 534 (A): CB 18.730 18.730 18.230 0.500 RESID 534 (A): H 8.210 8.210 7.915 0.295 RESID 535 (M): N 111.910 111.910 115.061 -3.151 RESID 535 (M): HA 4.020 4.020 4.233 -0.213 RESID 535 (M): C 176.890 176.890 177.498 -0.608 RESID 535 (M): CA 55.200 55.200 57.030 -1.830 RESID 535 (M): CB 31.110 31.110 31.775 -0.665 RESID 535 (M): H 7.480 7.480 7.968 -0.488 RESID 536 (K): N 116.840 116.840 116.768 0.072 RESID 536 (K): HA 3.990 3.990 4.194 -0.204 RESID 536 (K): C 176.690 176.690 176.626 0.064 RESID 536 (K): CA 56.590 56.590 57.008 -0.418 RESID 536 (K): CB 32.340 32.340 32.569 -0.229 RESID 536 (K): H 7.180 7.180 7.330 -0.150 RESID 537 (D): N 122.680 122.680 121.158 1.522 RESID 537 (D): HA 4.800 4.800 4.901 -0.101 RESID 537 (D): C 174.720 174.720 175.297 -0.577 RESID 537 (D): CA 51.090 51.090 51.024 0.066 RESID 537 (D): CB 41.970 41.970 41.315 0.656 RESID 537 (D): H 7.530 7.530 7.666 -0.136 RESID 538 (P): HA 4.140 4.140 4.227 -0.087 RESID 538 (P): CA 64.750 64.750 64.896 -0.146 RESID 538 (P): CB 32.120 32.120 32.158 -0.038 RESID 539 (E): N 118.590 118.590 117.904 0.686 RESID 539 (E): HA 4.010 4.010 4.059 -0.049 RESID 539 (E): C 179.010 179.010 179.081 -0.071 RESID 539 (E): CA 58.850 58.850 59.184 -0.334 RESID 539 (E): CB 29.340 29.340 29.313 0.027 RESID 539 (E): H 8.200 8.200 7.918 0.282 RESID 540 (V): N 120.690 120.690 120.393 0.297 RESID 540 (V): HA 3.230 3.230 3.524 -0.294 RESID 540 (V): C 177.740 177.740 177.700 0.040 RESID 540 (V): CA 66.090 66.090 66.340 -0.250 RESID 540 (V): CB 31.350 31.350 31.449 -0.099 RESID 540 (V): H 7.350 7.350 7.647 -0.297 RESID 541 (A): N 121.460 121.460 122.459 -0.999 RESID 541 (A): HA 3.770 3.770 3.986 -0.216 RESID 541 (A): C 179.660 179.660 179.370 0.290 RESID 541 (A): CA 55.390 55.390 55.016 0.374 RESID 541 (A): CB 17.710 17.710 18.288 -0.578 RESID 541 (A): H 8.430 8.430 7.602 0.828 RESID 542 (A): N 117.000 117.000 121.025 -4.025 RESID 542 (A): HA 3.940 3.940 4.119 -0.179 RESID 542 (A): C 180.880 180.880 179.173 1.707 RESID 542 (A): CA 54.700 54.700 54.523 0.177 RESID 542 (A): CB 17.950 17.950 18.350 -0.400 RESID 542 (A): H 7.380 7.380 7.603 -0.223 RESID 543 (I): N 119.750 119.750 118.511 1.239 RESID 543 (I): HA 3.690 3.690 3.774 -0.084 RESID 543 (I): C 177.450 177.450 178.495 -1.045 RESID 543 (I): CA 64.960 64.960 64.458 0.502 RESID 543 (I): CB 38.280 38.280 38.204 0.076 RESID 543 (I): H 7.380 7.380 7.393 -0.013 RESID 544 (M): N 113.830 113.830 117.661 -3.831 RESID 544 (M): HA 4.140 4.140 4.097 0.043 RESID 544 (M): C 177.680 177.680 177.805 -0.125 RESID 544 (M): CA 55.660 55.660 58.651 -2.991 RESID 544 (M): CB 30.690 30.690 32.689 -1.999 RESID 544 (M): H 7.870 7.870 7.725 0.145 RESID 545 (Q): N 115.210 115.210 115.611 -0.401 RESID 545 (Q): HA 4.080 4.080 4.309 -0.229 RESID 545 (Q): C 175.170 175.170 175.543 -0.373 RESID 545 (Q): CA 55.440 55.440 56.018 -0.578 RESID 545 (Q): CB 28.990 28.990 29.344 -0.354 RESID 545 (Q): H 7.340 7.340 7.424 -0.084 RESID 546 (D): N 123.270 123.270 119.495 3.775 RESID 546 (D): HA 4.720 4.720 5.003 -0.283 RESID 546 (D): C 175.220 175.220 175.109 0.111 RESID 546 (D): CA 51.340 51.340 50.582 0.758 RESID 546 (D): CB 42.380 42.380 42.648 -0.268 RESID 546 (D): H 7.320 7.320 7.726 -0.406 RESID 547 (P): HA 4.120 4.120 4.358 -0.238 RESID 547 (P): CA 64.920 64.920 64.004 0.916 RESID 547 (P): CB 32.260 32.260 32.633 -0.373 RESID 548 (V): N 119.870 119.870 119.589 0.281 RESID 548 (V): HA 3.580 3.580 3.610 -0.030 RESID 548 (V): C 179.010 179.010 177.732 1.278 RESID 548 (V): CA 66.000 66.000 66.595 -0.595 RESID 548 (V): CB 31.110 31.110 31.570 -0.460 RESID 548 (V): H 8.000 8.000 7.727 0.273 RESID 549 (M): N 118.270 118.270 117.124 1.146 RESID 549 (M): HA 4.340 4.340 3.973 0.367 RESID 549 (M): C 178.830 178.830 178.286 0.544 RESID 549 (M): CA 55.140 55.140 58.738 -3.598 RESID 549 (M): CB 28.840 28.840 32.240 -3.400 RESID 549 (M): H 7.250 7.250 7.796 -0.546 RESID 550 (Q): N 118.190 118.190 119.215 -1.025 RESID 550 (Q): HA 3.740 3.740 3.923 -0.183 RESID 550 (Q): C 178.840 178.840 178.518 0.322 RESID 550 (Q): CA 59.420 59.420 59.113 0.307 RESID 550 (Q): CB 27.660 27.660 28.388 -0.728 RESID 550 (Q): H 8.310 8.310 8.444 -0.134 RESID 551 (S): N 114.010 114.010 116.079 -2.069 RESID 551 (S): HA 4.140 4.140 4.148 -0.008 RESID 551 (S): C 176.840 176.840 176.638 0.202 RESID 551 (S): CA 61.330 61.330 62.320 -0.990 RESID 551 (S): CB 62.450 62.450 62.962 -0.512 RESID 551 (S): H 7.570 7.570 7.686 -0.116 RESID 552 (I): N 123.490 123.490 122.912 0.578 RESID 552 (I): HA 3.280 3.280 3.707 -0.427 RESID 552 (I): C 177.630 177.630 178.012 -0.382 RESID 552 (I): CA 65.680 65.680 64.954 0.726 RESID 552 (I): CB 37.720 37.720 37.458 0.263 RESID 552 (I): H 7.600 7.600 7.475 0.125 RESID 553 (L): N 119.520 119.520 119.364 0.156 RESID 553 (L): HA 3.750 3.750 3.795 -0.045 RESID 553 (L): C 179.440 179.440 179.009 0.431 RESID 553 (L): CA 57.950 57.950 58.037 -0.087 RESID 553 (L): CB 40.700 40.700 41.224 -0.524 RESID 553 (L): H 8.330 8.330 7.798 0.532 RESID 554 (Q): N 118.590 118.590 118.614 -0.024 RESID 554 (Q): HA 3.920 3.920 3.854 0.066 RESID 554 (Q): C 178.560 178.560 178.525 0.035 RESID 554 (Q): CA 58.660 58.660 59.265 -0.605 RESID 554 (Q): CB 28.060 28.060 28.534 -0.474 RESID 554 (Q): H 7.800 7.800 7.788 0.012 RESID 555 (Q): N 119.520 119.520 118.647 0.873 RESID 555 (Q): HA 3.930 3.930 4.216 -0.286 RESID 555 (Q): C 178.400 178.400 178.621 -0.221 RESID 555 (Q): CA 58.530 58.530 58.671 -0.141 RESID 555 (Q): CB 28.790 28.790 28.666 0.124 RESID 555 (Q): H 7.990 7.990 8.040 -0.050 RESID 556 (A): N 120.730 120.730 121.480 -0.750 RESID 556 (A): HA 4.110 4.110 4.351 -0.241 RESID 556 (A): C 178.310 178.310 179.720 -1.410 RESID 556 (A): CA 53.500 53.500 54.821 -1.321 RESID 556 (A): CB 18.370 18.370 18.341 0.029 RESID 556 (A): H 8.310 8.310 8.037 0.274 RESID 557 (Q): N 115.600 115.600 117.491 -1.891 RESID 557 (Q): HA 3.960 3.960 4.005 -0.045 RESID 557 (Q): C 177.260 177.260 178.682 -1.422 RESID 557 (Q): CA 57.920 57.920 58.283 -0.363 RESID 557 (Q): CB 28.480 28.480 28.640 -0.160 RESID 557 (Q): H 7.530 7.530 7.739 -0.209 RESID 558 (Q): N 115.310 115.310 116.971 -1.661 RESID 558 (Q): HA 4.180 4.180 4.141 0.039 RESID 558 (Q): C 176.030 176.030 176.437 -0.407 RESID 558 (Q): CA 56.550 56.550 57.715 -1.165 RESID 558 (Q): CB 29.320 29.320 29.855 -0.535 RESID 558 (Q): H 7.350 7.350 7.580 -0.230 RESID 559 (N): N 114.850 114.850 114.936 -0.086 RESID 559 (N): HA 4.950 4.950 5.080 -0.130 RESID 559 (N): C 172.420 172.420 173.255 -0.835 RESID 559 (N): CA 50.430 50.430 51.585 -1.155 RESID 559 (N): CB 38.880 38.880 41.237 -2.357 RESID 559 (N): H 7.900 7.900 8.097 -0.197 RESID 560 (P): HA 4.330 4.330 4.617 -0.287 RESID 560 (P): CA 65.000 65.000 64.763 0.237 RESID 560 (P): CB 31.680 31.680 32.303 -0.623 RESID 561 (A): N 119.920 119.920 120.520 -0.600 RESID 561 (A): HA 4.130 4.130 4.402 -0.272 RESID 561 (A): C 179.510 179.510 178.699 0.811 RESID 561 (A): CA 54.050 54.050 54.036 0.014 RESID 561 (A): CB 18.050 18.050 18.331 -0.281 RESID 561 (A): H 7.850 7.850 7.624 0.226 RESID 562 (A): N 120.790 120.790 121.790 -1.000 RESID 562 (A): HA 4.020 4.020 4.159 -0.139 RESID 562 (A): C 179.570 179.570 179.705 -0.135 RESID 562 (A): CA 54.120 54.120 55.076 -0.956 RESID 562 (A): CB 18.200 18.200 18.528 -0.328 RESID 562 (A): H 7.980 7.980 7.682 0.298 RESID 563 (L): N 116.420 116.420 116.904 -0.484 RESID 563 (L): HA 3.980 3.980 4.383 -0.403 RESID 563 (L): C 178.220 178.220 178.811 -0.591 RESID 563 (L): CA 57.640 57.640 56.647 0.993 RESID 563 (L): CB 41.690 41.690 40.437 1.253 RESID 563 (L): H 7.510 7.510 7.867 -0.357 RESID 564 (Q): N 115.510 115.510 119.834 -4.324 RESID 564 (Q): HA 3.860 3.860 3.939 -0.079 RESID 564 (Q): C 178.300 178.300 178.484 -0.184 RESID 564 (Q): CA 58.720 58.720 59.400 -0.680 RESID 564 (Q): CB 28.020 28.020 28.480 -0.460 RESID 564 (Q): H 7.510 7.510 7.957 -0.447 RESID 565 (E): N 117.680 117.680 118.096 -0.416 RESID 565 (E): HA 3.900 3.900 3.963 -0.063 RESID 565 (E): C 179.070 179.070 179.236 -0.166 RESID 565 (E): CA 58.380 58.380 58.862 -0.482 RESID 565 (E): CB 28.990 28.990 29.058 -0.068 RESID 565 (E): H 7.440 7.440 7.842 -0.402 RESID 566 (H): N 118.220 118.220 119.599 -1.379 RESID 566 (H): HA 4.380 4.380 4.369 0.011 RESID 566 (H): C 177.280 177.280 177.951 -0.671 RESID 566 (H): CA 58.860 58.860 59.237 -0.377 RESID 566 (H): CB 31.440 31.440 29.835 1.605 RESID 566 (H): H 7.420 7.420 7.505 -0.085 RESID 567 (M): N 115.200 115.200 118.421 -3.221 RESID 567 (M): HA 3.840 3.840 4.333 -0.493 RESID 567 (M): C 175.260 175.260 177.490 -2.230 RESID 567 (M): CA 57.840 57.840 58.559 -0.719 RESID 567 (M): CB 33.080 33.080 32.807 0.273 RESID 567 (M): H 7.710 7.710 7.980 -0.270 RESID 568 (K): N 116.040 116.040 115.621 0.419 RESID 568 (K): HA 3.960 3.960 4.139 -0.179 RESID 568 (K): C 176.220 176.220 177.125 -0.905 RESID 568 (K): CA 57.390 57.390 57.075 0.315 RESID 568 (K): CB 32.220 32.220 32.269 -0.049 RESID 568 (K): H 7.140 7.140 7.665 -0.525 RESID 569 (N): N 119.600 119.600 118.702 0.898 RESID 569 (N): HA 5.020 5.020 4.829 0.191 RESID 569 (N): C 173.920 173.920 175.100 -1.180 RESID 569 (N): CA 49.950 49.950 51.641 -1.691 RESID 569 (N): CB 39.000 39.000 39.844 -0.845 RESID 569 (N): H 7.480 7.480 7.436 0.044 RESID 570 (P): HA 4.260 4.260 4.284 -0.024 RESID 570 (P): CA 65.110 65.110 65.678 -0.568 RESID 570 (P): CB 32.270 32.270 32.097 0.173 RESID 571 (E): N 116.870 116.870 119.412 -2.542 RESID 571 (E): HA 4.070 4.070 4.165 -0.095 RESID 571 (E): C 178.830 178.830 178.990 -0.160 RESID 571 (E): CA 58.880 58.880 59.566 -0.687 RESID 571 (E): CB 29.430 29.430 29.445 -0.015 RESID 571 (E): H 7.960 7.960 8.707 -0.747 RESID 572 (V): N 118.290 118.290 119.411 -1.121 RESID 572 (V): HA 3.660 3.660 3.837 -0.177 RESID 572 (V): C 177.620 177.620 178.007 -0.387 RESID 572 (V): CA 65.100 65.100 66.183 -1.083 RESID 572 (V): CB 32.210 32.210 31.261 0.949 RESID 572 (V): H 7.330 7.330 7.970 -0.640 RESID 573 (F): N 121.090 121.090 121.958 -0.868 RESID 573 (F): HA 3.890 3.890 4.020 -0.130 RESID 573 (F): C 176.760 176.760 176.952 -0.192 RESID 573 (F): CA 62.230 62.230 62.274 -0.044 RESID 573 (F): CB 38.620 38.620 38.847 -0.227 RESID 573 (F): H 8.700 8.700 8.657 0.043 RESID 574 (K): N 116.910 116.910 118.874 -1.964 RESID 574 (K): HA 3.790 3.790 3.737 0.053 RESID 574 (K): C 178.980 178.980 178.773 0.207 RESID 574 (K): CA 59.480 59.480 59.908 -0.428 RESID 574 (K): CB 32.200 32.200 32.314 -0.114 RESID 574 (K): H 7.800 7.800 7.876 -0.076 RESID 575 (K): N 119.120 119.120 119.177 -0.057 RESID 575 (K): HA 3.910 3.910 3.994 -0.084 RESID 575 (K): C 178.520 178.520 179.135 -0.615 RESID 575 (K): CA 59.950 59.950 59.508 0.442 RESID 575 (K): CB 33.060 33.060 32.411 0.649 RESID 575 (K): H 7.170 7.170 7.294 -0.124 RESID 576 (I): N 119.180 119.180 119.287 -0.107 RESID 576 (I): HA 3.320 3.320 3.740 -0.420 RESID 576 (I): C 177.820 177.820 178.486 -0.666 RESID 576 (I): CA 64.530 64.530 64.130 0.400 RESID 576 (I): CB 36.250 36.250 37.019 -0.769 RESID 576 (I): H 8.300 8.300 8.464 -0.164 RESID 577 (Q): N 118.000 118.000 118.223 -0.223 RESID 577 (Q): HA 3.670 3.670 3.763 -0.093 RESID 577 (Q): C 179.250 179.250 178.441 0.809 RESID 577 (Q): CA 59.120 59.120 59.262 -0.142 RESID 577 (Q): CB 27.840 27.840 28.264 -0.424 RESID 577 (Q): H 8.180 8.180 7.741 0.439 RESID 578 (T): N 118.670 118.670 116.965 1.705 RESID 578 (T): HA 3.760 3.760 3.880 -0.120 RESID 578 (T): C 176.060 176.060 176.475 -0.415 RESID 578 (T): CA 66.890 66.890 67.190 -0.300 RESID 578 (T): CB 68.030 68.030 68.605 -0.575 RESID 578 (T): H 7.780 7.780 7.632 0.148 RESID 579 (L): N 120.680 120.680 120.640 0.040 RESID 579 (L): HA 3.850 3.850 3.940 -0.090 RESID 579 (L): C 179.590 179.590 178.609 0.981 RESID 579 (L): CA 57.650 57.650 57.618 0.032 RESID 579 (L): CB 40.980 40.980 41.371 -0.391 RESID 579 (L): H 7.620 7.620 7.348 0.272 RESID 580 (I): N 122.880 122.880 120.393 2.487 RESID 580 (I): HA 4.030 4.030 3.690 0.340 RESID 580 (I): C 180.260 180.260 178.936 1.324 RESID 580 (I): CA 64.730 64.730 65.037 -0.307 RESID 580 (I): CB 38.310 38.310 37.672 0.638 RESID 580 (I): H 8.540 8.540 7.503 1.037 RESID 581 (A): N 124.510 124.510 122.790 1.720 RESID 581 (A): HA 3.970 3.970 4.025 -0.055 RESID 581 (A): C 179.000 179.000 178.787 0.213 RESID 581 (A): CA 54.840 54.840 54.747 0.093 RESID 581 (A): CB 17.500 17.500 18.301 -0.801 RESID 581 (A): H 8.120 8.120 8.153 -0.033 RESID 582 (A): N 116.250 116.250 118.572 -2.322 RESID 582 (A): HA 4.140 4.140 4.241 -0.101 RESID 582 (A): C 177.040 177.040 177.719 -0.679 RESID 582 (A): CA 52.180 52.180 51.759 0.421 RESID 582 (A): CB 19.860 19.860 18.865 0.995 RESID 582 (A): H 7.470 7.470 7.479 -0.009 RESID 583 (G): N 104.540 104.540 106.259 -1.719 RESID 583 (G): C 174.180 174.180 175.024 -0.844 RESID 583 (G): CA 44.790 44.790 45.899 -1.109 RESID 583 (G): H 7.600 7.600 7.777 -0.177 RESID 584 (I): N 118.630 118.630 117.657 0.973 RESID 584 (I): HA 3.760 3.760 3.754 0.006 RESID 584 (I): C 175.660 175.660 175.420 0.240 RESID 584 (I): CA 61.550 61.550 62.473 -0.923 RESID 584 (I): CB 37.610 37.610 38.214 -0.604 RESID 584 (I): H 7.590 7.590 7.694 -0.104 RESID 585 (I): N 116.360 116.360 119.320 -2.960 RESID 585 (I): HA 4.170 4.170 4.296 -0.126 RESID 585 (I): C 174.370 174.370 174.867 -0.497 RESID 585 (I): CA 59.480 59.480 60.058 -0.578 RESID 585 (I): CB 39.630 39.630 40.415 -0.785 RESID 585 (I): H 6.490 6.490 7.256 -0.766 RESID 586 (R): N 125.450 125.450 127.349 -1.899 RESID 586 (R): HA 4.380 4.380 4.631 -0.251 RESID 586 (R): C 175.720 175.720 176.231 -0.511 RESID 586 (R): CA 54.920 54.920 55.770 -0.850 RESID 586 (R): CB 31.320 31.320 30.942 0.378 RESID 586 (R): H 8.500 8.500 8.640 -0.140 RESID 587 (T): N 113.710 113.710 115.753 -2.043 RESID 587 (T): HA 4.300 4.300 4.584 -0.284 RESID 587 (T): C 174.760 174.760 175.094 -0.334 RESID 587 (T): CA 61.300 61.300 61.319 -0.019 RESID 587 (T): CB 69.720 69.720 70.540 -0.819 RESID 587 (T): H 8.250 8.250 8.351 -0.101 RESID 588 (G): N 110.720 110.720 110.059 0.661 RESID 588 (G): C 172.820 172.820 173.453 -0.633 RESID 588 (G): CA 45.160 45.160 44.281 0.880 RESID 588 (G): H 8.230 8.230 8.273 -0.043 N HA C CA CB H RESID 521 (G): -0.073 ----- -0.170 -0.100 ----- -0.395 RESID 522 (T): -0.220 -0.121 -0.438 -0.540 0.329 -0.120 RESID 523 (S): -1.033 -0.727 -0.029 0.792 -1.633 0.258 RESID 524 (N): ----- -0.272 -0.030 -0.130 0.105 ----- RESID 525 (E): -3.895 0.067 0.722 -1.143 0.855 -0.486 RESID 526 (T): 1.107 -0.190 0.111 0.587 -0.274 0.419 RESID 527 (P): ----- -0.170 ----- 0.283 -0.422 ----- RESID 528 (E): 1.475 0.038 -0.291 -0.083 -0.065 -0.349 RESID 529 (E): 0.981 -0.359 0.685 -0.180 -0.216 0.068 RESID 530 (T): 0.824 -0.264 -0.882 -1.025 -0.542 0.871 RESID 531 (Y): 1.369 -0.237 -1.527 0.050 0.179 -0.049 RESID 532 (Q): -1.687 -0.235 0.470 -0.141 -0.212 -0.031 RESID 533 (R): -1.998 -0.099 0.085 0.108 -0.405 -0.035 RESID 534 (A): 1.058 -0.110 -1.405 -0.168 0.500 0.295 RESID 535 (M): -3.151 -0.213 -0.608 -1.830 -0.665 -0.488 RESID 536 (K): 0.072 -0.204 0.064 -0.418 -0.229 -0.150 RESID 537 (D): 1.522 -0.101 -0.577 0.066 0.656 -0.136 RESID 538 (P): ----- -0.087 ----- -0.146 -0.038 ----- RESID 539 (E): 0.686 -0.049 -0.071 -0.334 0.027 0.282 RESID 540 (V): 0.297 -0.294 0.040 -0.250 -0.099 -0.297 RESID 541 (A): -0.999 -0.216 0.290 0.374 -0.578 0.828 RESID 542 (A): -4.025 -0.179 1.707 0.177 -0.400 -0.223 RESID 543 (I): 1.239 -0.084 -1.045 0.502 0.076 -0.013 RESID 544 (M): -3.831 0.043 -0.125 -2.991 -1.999 0.145 RESID 545 (Q): -0.401 -0.229 -0.373 -0.578 -0.354 -0.084 RESID 546 (D): 3.775 -0.283 0.111 0.758 -0.268 -0.406 RESID 547 (P): ----- -0.238 ----- 0.916 -0.373 ----- RESID 548 (V): 0.281 -0.030 1.278 -0.595 -0.460 0.273 RESID 549 (M): 1.146 0.367 0.544 -3.598 -3.400 -0.546 RESID 550 (Q): -1.025 -0.183 0.322 0.307 -0.728 -0.134 RESID 551 (S): -2.069 -0.008 0.202 -0.990 -0.512 -0.116 RESID 552 (I): 0.578 -0.427 -0.382 0.726 0.263 0.125 RESID 553 (L): 0.156 -0.045 0.431 -0.087 -0.524 0.532 RESID 554 (Q): -0.024 0.066 0.035 -0.605 -0.474 0.012 RESID 555 (Q): 0.873 -0.286 -0.221 -0.141 0.124 -0.050 RESID 556 (A): -0.750 -0.241 -1.410 -1.321 0.029 0.274 RESID 557 (Q): -1.891 -0.045 -1.422 -0.363 -0.160 -0.209 RESID 558 (Q): -1.661 0.039 -0.407 -1.165 -0.535 -0.230 RESID 559 (N): -0.086 -0.130 -0.835 -1.155 -2.357 -0.197 RESID 560 (P): ----- -0.287 ----- 0.237 -0.623 ----- RESID 561 (A): -0.600 -0.272 0.811 0.014 -0.281 0.226 RESID 562 (A): -1.000 -0.139 -0.135 -0.956 -0.328 0.298 RESID 563 (L): -0.484 -0.403 -0.591 0.993 1.253 -0.357 RESID 564 (Q): -4.324 -0.079 -0.184 -0.680 -0.460 -0.447 RESID 565 (E): -0.416 -0.063 -0.166 -0.482 -0.068 -0.402 RESID 566 (H): -1.379 0.011 -0.671 -0.377 1.605 -0.085 RESID 567 (M): -3.221 -0.493 -2.230 -0.719 0.273 -0.270 RESID 568 (K): 0.419 -0.179 -0.905 0.315 -0.049 -0.525 RESID 569 (N): 0.898 0.191 -1.180 -1.691 -0.845 0.044 RESID 570 (P): ----- -0.024 ----- -0.568 0.173 ----- RESID 571 (E): -2.542 -0.095 -0.160 -0.687 -0.015 -0.747 RESID 572 (V): -1.121 -0.177 -0.387 -1.083 0.949 -0.640 RESID 573 (F): -0.868 -0.130 -0.192 -0.044 -0.227 0.043 RESID 574 (K): -1.964 0.053 0.207 -0.428 -0.114 -0.076 RESID 575 (K): -0.057 -0.084 -0.615 0.442 0.649 -0.124 RESID 576 (I): -0.107 -0.420 -0.666 0.400 -0.769 -0.164 RESID 577 (Q): -0.223 -0.093 0.809 -0.142 -0.424 0.439 RESID 578 (T): 1.705 -0.120 -0.415 -0.300 -0.575 0.148 RESID 579 (L): 0.040 -0.090 0.981 0.032 -0.391 0.272 RESID 580 (I): 2.487 0.340 1.324 -0.307 0.638 1.037 RESID 581 (A): 1.720 -0.055 0.213 0.093 -0.801 -0.033 RESID 582 (A): -2.322 -0.101 -0.679 0.421 0.995 -0.009 RESID 583 (G): -1.719 ----- -0.844 -1.109 ----- -0.177 RESID 584 (I): 0.973 0.006 0.240 -0.923 -0.604 -0.104 RESID 585 (I): -2.960 -0.126 -0.497 -0.578 -0.785 -0.766 RESID 586 (R): -1.899 -0.251 -0.511 -0.850 0.378 -0.140 RESID 587 (T): -2.043 -0.284 -0.334 -0.019 -0.819 -0.101 RESID 588 (G): 0.661 ----- -0.633 0.880 ----- -0.043 DATA CS_STAT_INFO N RMS: 1.755 ppm Count: 62 Average Difference: 0.512 +/- 1.693 ppm DATA CS_STAT_INFO HA RMS: 0.221 ppm Count: 72 Average Difference: 0.130 +/- 0.181 ppm DATA CS_STAT_INFO C RMS: 0.741 ppm Count: 63 Average Difference: 0.199 +/- 0.719 ppm DATA CS_STAT_INFO CA RMS: 0.865 ppm Count: 69 Average Difference: 0.323 +/- 0.809 ppm DATA CS_STAT_INFO CB RMS: 0.794 ppm Count: 66 Average Difference: 0.246 +/- 0.761 ppm DATA CS_STAT_INFO HN RMS: 0.358 ppm Count: 62 Average Difference: 0.050 +/- 0.358 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 520 (P): HA 4.230 4.230 4.390 -0.160 RESID 520 (P): CA 63.250 63.250 63.244 0.006 RESID 520 (P): CB 31.960 31.960 32.014 -0.054 RESID 521 (G): N 109.400 109.400 111.079 -1.679 RESID 521 (G): C 174.300 174.300 175.147 -0.847 RESID 521 (G): CA 45.180 45.180 44.677 0.503 RESID 521 (G): H 8.490 8.490 8.437 0.053 RESID 522 (T): N 112.480 112.480 111.810 0.670 RESID 522 (T): HA 4.300 4.300 4.247 0.053 RESID 522 (T): C 174.690 174.690 175.484 -0.794 RESID 522 (T): CA 61.240 61.240 62.745 -1.506 RESID 522 (T): CB 69.960 69.960 69.455 0.505 RESID 522 (T): H 7.860 7.860 8.036 -0.176 RESID 523 (S): N 117.450 117.450 117.390 0.060 RESID 523 (S): HA 3.890 3.890 4.530 -0.640 RESID 523 (S): C 173.320 173.320 173.750 -0.430 RESID 523 (S): CA 58.460 58.460 57.951 0.509 RESID 523 (S): CB 63.690 63.690 63.477 0.213 RESID 523 (S): H 8.300 8.300 7.868 0.432 RESID 524 (N): HA 4.350 4.350 4.855 -0.505 RESID 524 (N): C 174.670 174.670 173.927 0.743 RESID 524 (N): CA 53.060 53.060 52.815 0.245 RESID 524 (N): CB 38.710 38.710 40.160 -1.450 RESID 525 (E): N 120.970 120.970 119.182 1.788 RESID 525 (E): HA 4.340 4.340 4.035 0.305 RESID 525 (E): C 176.900 176.900 174.765 2.135 RESID 525 (E): CA 56.040 56.040 57.328 -1.288 RESID 525 (E): CB 31.070 31.070 29.642 1.427 RESID 525 (E): H 7.970 7.970 8.824 -0.854 RESID 526 (T): N 116.960 116.960 114.571 2.389 RESID 526 (T): HA 4.540 4.540 4.795 -0.255 RESID 526 (T): C 173.410 173.410 173.235 0.175 RESID 526 (T): CA 60.080 60.080 59.840 0.240 RESID 526 (T): CB 68.500 68.500 69.503 -1.003 RESID 526 (T): H 8.630 8.630 8.130 0.500 RESID 527 (P): HA 4.190 4.190 4.096 0.094 RESID 527 (P): CA 65.110 65.110 64.252 0.858 RESID 527 (P): CB 31.580 31.580 32.094 -0.514 RESID 528 (E): N 118.610 118.610 117.432 1.178 RESID 528 (E): HA 3.980 3.980 4.267 -0.287 RESID 528 (E): C 178.550 178.550 178.544 0.006 RESID 528 (E): CA 59.580 59.580 59.740 -0.160 RESID 528 (E): CB 28.990 28.990 29.357 -0.367 RESID 528 (E): H 8.550 8.550 8.941 -0.391 RESID 529 (E): N 121.090 121.090 119.336 1.754 RESID 529 (E): HA 3.930 3.930 4.080 -0.150 RESID 529 (E): C 179.470 179.470 178.729 0.741 RESID 529 (E): CA 58.950 58.950 59.149 -0.199 RESID 529 (E): CB 29.480 29.480 29.572 -0.092 RESID 529 (E): H 7.870 7.870 7.604 0.266 RESID 530 (T): N 118.050 118.050 116.603 1.447 RESID 530 (T): HA 3.750 3.750 3.943 -0.193 RESID 530 (T): C 175.770 175.770 176.612 -0.842 RESID 530 (T): CA 66.320 66.320 67.338 -1.018 RESID 530 (T): CB 68.430 68.430 68.555 -0.125 RESID 530 (T): H 8.390 8.390 7.354 1.036 RESID 531 (Y): N 122.280 122.280 120.517 1.763 RESID 531 (Y): HA 3.820 3.820 4.087 -0.267 RESID 531 (Y): C 176.420 176.420 178.286 -1.866 RESID 531 (Y): CA 61.440 61.440 61.263 0.177 RESID 531 (Y): CB 38.110 38.110 37.059 1.051 RESID 531 (Y): H 8.050 8.050 7.540 0.510 RESID 532 (Q): N 116.250 116.250 118.122 -1.872 RESID 532 (Q): HA 3.690 3.690 3.921 -0.231 RESID 532 (Q): C 178.800 178.800 178.404 0.396 RESID 532 (Q): CA 58.620 58.620 59.016 -0.396 RESID 532 (Q): CB 28.060 28.060 28.461 -0.401 RESID 532 (Q): H 8.010 8.010 7.900 0.110 RESID 533 (R): N 118.730 118.730 119.736 -1.006 RESID 533 (R): HA 3.920 3.920 4.009 -0.089 RESID 533 (R): C 179.030 179.030 178.937 0.093 RESID 533 (R): CA 59.140 59.140 59.123 0.017 RESID 533 (R): CB 29.800 29.800 30.224 -0.424 RESID 533 (R): H 7.800 7.800 7.836 -0.036 RESID 534 (A): N 123.500 123.500 121.820 1.680 RESID 534 (A): HA 3.960 3.960 4.024 -0.064 RESID 534 (A): C 178.860 178.860 179.812 -0.952 RESID 534 (A): CA 54.670 54.670 54.957 -0.287 RESID 534 (A): CB 18.730 18.730 18.510 0.220 RESID 534 (A): H 8.210 8.210 7.935 0.275 RESID 535 (M): N 111.910 111.910 115.302 -3.392 RESID 535 (M): HA 4.020 4.020 4.207 -0.187 RESID 535 (M): C 176.890 176.890 177.508 -0.618 RESID 535 (M): CA 55.200 55.200 57.243 -2.043 RESID 535 (M): CB 31.110 31.110 31.764 -0.654 RESID 535 (M): H 7.480 7.480 8.054 -0.574 RESID 536 (K): N 116.840 116.840 116.839 0.001 RESID 536 (K): HA 3.990 3.990 4.164 -0.174 RESID 536 (K): C 176.690 176.690 176.641 0.049 RESID 536 (K): CA 56.590 56.590 57.117 -0.527 RESID 536 (K): CB 32.340 32.340 32.511 -0.171 RESID 536 (K): H 7.180 7.180 7.276 -0.096 RESID 537 (D): N 122.680 122.680 121.187 1.493 RESID 537 (D): HA 4.800 4.800 4.903 -0.103 RESID 537 (D): C 174.720 174.720 175.799 -1.079 RESID 537 (D): CA 51.090 51.090 51.225 -0.135 RESID 537 (D): CB 41.970 41.970 41.658 0.312 RESID 537 (D): H 7.530 7.530 7.661 -0.131 RESID 538 (P): HA 4.140 4.140 4.237 -0.097 RESID 538 (P): CA 64.750 64.750 64.720 0.030 RESID 538 (P): CB 32.120 32.120 32.203 -0.083 RESID 539 (E): N 118.590 118.590 117.965 0.625 RESID 539 (E): HA 4.010 4.010 4.052 -0.042 RESID 539 (E): C 179.010 179.010 179.040 -0.030 RESID 539 (E): CA 58.850 58.850 59.255 -0.405 RESID 539 (E): CB 29.340 29.340 29.258 0.082 RESID 539 (E): H 8.200 8.200 7.928 0.272 RESID 540 (V): N 120.690 120.690 120.099 0.591 RESID 540 (V): HA 3.230 3.230 3.646 -0.416 RESID 540 (V): C 177.740 177.740 177.921 -0.181 RESID 540 (V): CA 66.090 66.090 65.459 0.631 RESID 540 (V): CB 31.350 31.350 30.869 0.481 RESID 540 (V): H 7.350 7.350 7.713 -0.363 RESID 541 (A): N 121.460 121.460 122.616 -1.156 RESID 541 (A): HA 3.770 3.770 3.969 -0.199 RESID 541 (A): C 179.660 179.660 179.329 0.331 RESID 541 (A): CA 55.390 55.390 55.129 0.261 RESID 541 (A): CB 17.710 17.710 18.292 -0.582 RESID 541 (A): H 8.430 8.430 7.485 0.945 RESID 542 (A): N 117.000 117.000 120.986 -3.986 RESID 542 (A): HA 3.940 3.940 4.033 -0.093 RESID 542 (A): C 180.880 180.880 179.547 1.333 RESID 542 (A): CA 54.700 54.700 54.656 0.044 RESID 542 (A): CB 17.950 17.950 18.556 -0.606 RESID 542 (A): H 7.380 7.380 7.687 -0.307 RESID 543 (I): N 119.750 119.750 117.829 1.921 RESID 543 (I): HA 3.690 3.690 3.725 -0.035 RESID 543 (I): C 177.450 177.450 178.631 -1.181 RESID 543 (I): CA 64.960 64.960 64.757 0.203 RESID 543 (I): CB 38.280 38.280 38.156 0.124 RESID 543 (I): H 7.380 7.380 7.568 -0.188 RESID 544 (M): N 113.830 113.830 118.157 -4.327 RESID 544 (M): HA 4.140 4.140 4.079 0.061 RESID 544 (M): C 177.680 177.680 177.786 -0.106 RESID 544 (M): CA 55.660 55.660 58.751 -3.091 RESID 544 (M): CB 30.690 30.690 32.641 -1.951 RESID 544 (M): H 7.870 7.870 7.756 0.114 RESID 545 (Q): N 115.210 115.210 115.586 -0.376 RESID 545 (Q): HA 4.080 4.080 4.292 -0.212 RESID 545 (Q): C 175.170 175.170 175.586 -0.416 RESID 545 (Q): CA 55.440 55.440 55.900 -0.460 RESID 545 (Q): CB 28.990 28.990 29.205 -0.215 RESID 545 (Q): H 7.340 7.340 7.418 -0.078 RESID 546 (D): N 123.270 123.270 119.883 3.387 RESID 546 (D): HA 4.720 4.720 4.993 -0.273 RESID 546 (D): C 175.220 175.220 175.282 -0.062 RESID 546 (D): CA 51.340 51.340 50.631 0.709 RESID 546 (D): CB 42.380 42.380 42.510 -0.130 RESID 546 (D): H 7.320 7.320 7.740 -0.420 RESID 547 (P): HA 4.120 4.120 4.338 -0.218 RESID 547 (P): CA 64.920 64.920 64.065 0.855 RESID 547 (P): CB 32.260 32.260 32.417 -0.157 RESID 548 (V): N 119.870 119.870 120.036 -0.166 RESID 548 (V): HA 3.580 3.580 3.665 -0.085 RESID 548 (V): C 179.010 179.010 177.900 1.110 RESID 548 (V): CA 66.000 66.000 66.353 -0.353 RESID 548 (V): CB 31.110 31.110 31.361 -0.251 RESID 548 (V): H 8.000 8.000 7.954 0.046 RESID 549 (M): N 118.270 118.270 117.013 1.257 RESID 549 (M): HA 4.340 4.340 3.960 0.380 RESID 549 (M): C 178.830 178.830 178.259 0.571 RESID 549 (M): CA 55.140 55.140 59.362 -4.222 RESID 549 (M): CB 28.840 28.840 31.973 -3.133 RESID 549 (M): H 7.250 7.250 7.547 -0.297 RESID 550 (Q): N 118.190 118.190 118.353 -0.163 RESID 550 (Q): HA 3.740 3.740 3.978 -0.238 RESID 550 (Q): C 178.840 178.840 178.673 0.167 RESID 550 (Q): CA 59.420 59.420 58.906 0.514 RESID 550 (Q): CB 27.660 27.660 27.747 -0.087 RESID 550 (Q): H 8.310 8.310 7.941 0.369 RESID 551 (S): N 114.010 114.010 115.631 -1.621 RESID 551 (S): HA 4.140 4.140 4.367 -0.227 RESID 551 (S): C 176.840 176.840 176.722 0.118 RESID 551 (S): CA 61.330 61.330 61.367 -0.037 RESID 551 (S): CB 62.450 62.450 62.963 -0.513 RESID 551 (S): H 7.570 7.570 7.479 0.091 RESID 552 (I): N 123.490 123.490 121.943 1.547 RESID 552 (I): HA 3.280 3.280 3.462 -0.182 RESID 552 (I): C 177.630 177.630 177.577 0.053 RESID 552 (I): CA 65.680 65.680 65.109 0.571 RESID 552 (I): CB 37.720 37.720 37.467 0.253 RESID 552 (I): H 7.600 7.600 7.605 -0.005 RESID 553 (L): N 119.520 119.520 119.548 -0.028 RESID 553 (L): HA 3.750 3.750 3.789 -0.039 RESID 553 (L): C 179.440 179.440 179.230 0.210 RESID 553 (L): CA 57.950 57.950 58.115 -0.165 RESID 553 (L): CB 40.700 40.700 41.250 -0.550 RESID 553 (L): H 8.330 8.330 7.693 0.637 RESID 554 (Q): N 118.590 118.590 117.589 1.001 RESID 554 (Q): HA 3.920 3.920 3.878 0.042 RESID 554 (Q): C 178.560 178.560 178.793 -0.233 RESID 554 (Q): CA 58.660 58.660 59.173 -0.513 RESID 554 (Q): CB 28.060 28.060 28.434 -0.374 RESID 554 (Q): H 7.800 7.800 7.774 0.026 RESID 555 (Q): N 119.520 119.520 119.023 0.497 RESID 555 (Q): HA 3.930 3.930 4.043 -0.113 RESID 555 (Q): C 178.400 178.400 178.636 -0.236 RESID 555 (Q): CA 58.530 58.530 58.744 -0.214 RESID 555 (Q): CB 28.790 28.790 28.759 0.031 RESID 555 (Q): H 7.990 7.990 8.033 -0.043 RESID 556 (A): N 120.730 120.730 120.934 -0.204 RESID 556 (A): HA 4.110 4.110 4.288 -0.178 RESID 556 (A): C 178.310 178.310 179.837 -1.527 RESID 556 (A): CA 53.500 53.500 54.704 -1.204 RESID 556 (A): CB 18.370 18.370 18.325 0.045 RESID 556 (A): H 8.310 8.310 8.214 0.096 RESID 557 (Q): N 115.600 115.600 118.411 -2.811 RESID 557 (Q): HA 3.960 3.960 4.033 -0.073 RESID 557 (Q): C 177.260 177.260 178.421 -1.161 RESID 557 (Q): CA 57.920 57.920 58.277 -0.357 RESID 557 (Q): CB 28.480 28.480 28.654 -0.174 RESID 557 (Q): H 7.530 7.530 7.758 -0.228 RESID 558 (Q): N 115.310 115.310 116.486 -1.176 RESID 558 (Q): HA 4.180 4.180 4.210 -0.030 RESID 558 (Q): C 176.030 176.030 176.131 -0.101 RESID 558 (Q): CA 56.550 56.550 57.438 -0.888 RESID 558 (Q): CB 29.320 29.320 29.979 -0.659 RESID 558 (Q): H 7.350 7.350 7.629 -0.279 RESID 559 (N): N 114.850 114.850 115.870 -1.020 RESID 559 (N): HA 4.950 4.950 5.042 -0.092 RESID 559 (N): C 172.420 172.420 173.519 -1.099 RESID 559 (N): CA 50.430 50.430 51.453 -1.023 RESID 559 (N): CB 38.880 38.880 40.987 -2.107 RESID 559 (N): H 7.900 7.900 7.987 -0.087 RESID 560 (P): HA 4.330 4.330 4.536 -0.206 RESID 560 (P): CA 65.000 65.000 64.795 0.205 RESID 560 (P): CB 31.680 31.680 32.189 -0.509 RESID 561 (A): N 119.920 119.920 120.447 -0.527 RESID 561 (A): HA 4.130 4.130 4.129 0.001 RESID 561 (A): C 179.510 179.510 179.186 0.324 RESID 561 (A): CA 54.050 54.050 54.485 -0.435 RESID 561 (A): CB 18.050 18.050 18.112 -0.062 RESID 561 (A): H 7.850 7.850 7.622 0.228 RESID 562 (A): N 120.790 120.790 121.172 -0.382 RESID 562 (A): HA 4.020 4.020 4.044 -0.024 RESID 562 (A): C 179.570 179.570 179.957 -0.387 RESID 562 (A): CA 54.120 54.120 55.073 -0.953 RESID 562 (A): CB 18.200 18.200 18.713 -0.513 RESID 562 (A): H 7.980 7.980 7.845 0.135 RESID 563 (L): N 116.420 116.420 116.721 -0.301 RESID 563 (L): HA 3.980 3.980 4.392 -0.412 RESID 563 (L): C 178.220 178.220 178.667 -0.447 RESID 563 (L): CA 57.640 57.640 57.208 0.432 RESID 563 (L): CB 41.690 41.690 40.775 0.915 RESID 563 (L): H 7.510 7.510 7.621 -0.111 RESID 564 (Q): N 115.510 115.510 120.627 -5.117 RESID 564 (Q): HA 3.860 3.860 3.959 -0.099 RESID 564 (Q): C 178.300 178.300 178.002 0.298 RESID 564 (Q): CA 58.720 58.720 59.307 -0.587 RESID 564 (Q): CB 28.020 28.020 28.559 -0.539 RESID 564 (Q): H 7.510 7.510 7.655 -0.145 RESID 565 (E): N 117.680 117.680 118.161 -0.481 RESID 565 (E): HA 3.900 3.900 3.954 -0.054 RESID 565 (E): C 179.070 179.070 179.076 -0.006 RESID 565 (E): CA 58.380 58.380 59.016 -0.636 RESID 565 (E): CB 28.990 28.990 28.957 0.033 RESID 565 (E): H 7.440 7.440 7.864 -0.424 RESID 566 (H): N 118.220 118.220 119.688 -1.468 RESID 566 (H): HA 4.380 4.380 4.299 0.081 RESID 566 (H): C 177.280 177.280 176.812 0.468 RESID 566 (H): CA 58.860 58.860 59.251 -0.391 RESID 566 (H): CB 31.440 31.440 29.756 1.684 RESID 566 (H): H 7.420 7.420 7.508 -0.088 RESID 567 (M): N 115.200 115.200 117.157 -1.957 RESID 567 (M): HA 3.840 3.840 4.271 -0.431 RESID 567 (M): C 175.260 175.260 178.035 -2.775 RESID 567 (M): CA 57.840 57.840 58.728 -0.888 RESID 567 (M): CB 33.080 33.080 32.932 0.148 RESID 567 (M): H 7.710 7.710 7.798 -0.088 RESID 568 (K): N 116.040 116.040 116.439 -0.399 RESID 568 (K): HA 3.960 3.960 4.040 -0.080 RESID 568 (K): C 176.220 176.220 177.312 -1.092 RESID 568 (K): CA 57.390 57.390 57.573 -0.183 RESID 568 (K): CB 32.220 32.220 32.519 -0.299 RESID 568 (K): H 7.140 7.140 7.550 -0.410 RESID 569 (N): N 119.600 119.600 119.377 0.223 RESID 569 (N): HA 5.020 5.020 4.732 0.288 RESID 569 (N): C 173.920 173.920 175.138 -1.218 RESID 569 (N): CA 49.950 49.950 52.440 -2.490 RESID 569 (N): CB 39.000 39.000 39.995 -0.994 RESID 569 (N): H 7.480 7.480 7.819 -0.339 RESID 570 (P): HA 4.260 4.260 4.327 -0.067 RESID 570 (P): CA 65.110 65.110 65.838 -0.728 RESID 570 (P): CB 32.270 32.270 32.172 0.098 RESID 571 (E): N 116.870 116.870 118.303 -1.433 RESID 571 (E): HA 4.070 4.070 4.176 -0.106 RESID 571 (E): C 178.830 178.830 179.032 -0.202 RESID 571 (E): CA 58.880 58.880 59.299 -0.419 RESID 571 (E): CB 29.430 29.430 29.658 -0.228 RESID 571 (E): H 7.960 7.960 8.260 -0.300 RESID 572 (V): N 118.290 118.290 119.362 -1.072 RESID 572 (V): HA 3.660 3.660 3.818 -0.158 RESID 572 (V): C 177.620 177.620 177.889 -0.269 RESID 572 (V): CA 65.100 65.100 65.960 -0.860 RESID 572 (V): CB 32.210 32.210 31.506 0.704 RESID 572 (V): H 7.330 7.330 7.775 -0.445 RESID 573 (F): N 121.090 121.090 121.998 -0.908 RESID 573 (F): HA 3.890 3.890 4.155 -0.265 RESID 573 (F): C 176.760 176.760 177.053 -0.293 RESID 573 (F): CA 62.230 62.230 61.706 0.524 RESID 573 (F): CB 38.620 38.620 38.855 -0.235 RESID 573 (F): H 8.700 8.700 8.886 -0.186 RESID 574 (K): N 116.910 116.910 119.565 -2.655 RESID 574 (K): HA 3.790 3.790 3.698 0.092 RESID 574 (K): C 178.980 178.980 178.766 0.214 RESID 574 (K): CA 59.480 59.480 59.450 0.030 RESID 574 (K): CB 32.200 32.200 32.433 -0.233 RESID 574 (K): H 7.800 7.800 7.748 0.052 RESID 575 (K): N 119.120 119.120 119.170 -0.050 RESID 575 (K): HA 3.910 3.910 3.992 -0.082 RESID 575 (K): C 178.520 178.520 179.063 -0.543 RESID 575 (K): CA 59.950 59.950 59.606 0.344 RESID 575 (K): CB 33.060 33.060 32.392 0.668 RESID 575 (K): H 7.170 7.170 7.310 -0.140 RESID 576 (I): N 119.180 119.180 119.050 0.130 RESID 576 (I): HA 3.320 3.320 3.749 -0.429 RESID 576 (I): C 177.820 177.820 178.252 -0.432 RESID 576 (I): CA 64.530 64.530 63.846 0.684 RESID 576 (I): CB 36.250 36.250 36.860 -0.610 RESID 576 (I): H 8.300 8.300 8.487 -0.187 RESID 577 (Q): N 118.000 118.000 118.603 -0.603 RESID 577 (Q): HA 3.670 3.670 3.857 -0.187 RESID 577 (Q): C 179.250 179.250 178.599 0.651 RESID 577 (Q): CA 59.120 59.120 59.077 0.043 RESID 577 (Q): CB 27.840 27.840 28.301 -0.461 RESID 577 (Q): H 8.180 8.180 7.755 0.425 RESID 578 (T): N 118.670 118.670 116.831 1.839 RESID 578 (T): HA 3.760 3.760 3.971 -0.211 RESID 578 (T): C 176.060 176.060 176.553 -0.493 RESID 578 (T): CA 66.890 66.890 66.656 0.234 RESID 578 (T): CB 68.030 68.030 68.327 -0.297 RESID 578 (T): H 7.780 7.780 7.636 0.144 RESID 579 (L): N 120.680 120.680 120.694 -0.014 RESID 579 (L): HA 3.850 3.850 4.076 -0.226 RESID 579 (L): C 179.590 179.590 178.742 0.848 RESID 579 (L): CA 57.650 57.650 57.714 -0.064 RESID 579 (L): CB 40.980 40.980 41.519 -0.539 RESID 579 (L): H 7.620 7.620 7.408 0.212 RESID 580 (I): N 122.880 122.880 120.742 2.138 RESID 580 (I): HA 4.030 4.030 3.908 0.122 RESID 580 (I): C 180.260 180.260 179.092 1.168 RESID 580 (I): CA 64.730 64.730 64.998 -0.268 RESID 580 (I): CB 38.310 38.310 37.711 0.599 RESID 580 (I): H 8.540 8.540 7.683 0.857 RESID 581 (A): N 124.510 124.510 123.105 1.405 RESID 581 (A): HA 3.970 3.970 4.037 -0.067 RESID 581 (A): C 179.000 179.000 178.697 0.303 RESID 581 (A): CA 54.840 54.840 54.794 0.046 RESID 581 (A): CB 17.500 17.500 18.303 -0.803 RESID 581 (A): H 8.120 8.120 8.058 0.062 RESID 582 (A): N 116.250 116.250 118.364 -2.114 RESID 582 (A): HA 4.140 4.140 4.274 -0.134 RESID 582 (A): C 177.040 177.040 177.801 -0.761 RESID 582 (A): CA 52.180 52.180 51.735 0.445 RESID 582 (A): CB 19.860 19.860 18.989 0.871 RESID 582 (A): H 7.470 7.470 7.510 -0.040 RESID 583 (G): N 104.540 104.540 106.985 -2.445 RESID 583 (G): C 174.180 174.180 175.050 -0.870 RESID 583 (G): CA 44.790 44.790 46.156 -1.366 RESID 583 (G): H 7.600 7.600 7.782 -0.182 RESID 584 (I): N 118.630 118.630 117.892 0.738 RESID 584 (I): HA 3.760 3.760 3.983 -0.224 RESID 584 (I): C 175.660 175.660 175.668 -0.008 RESID 584 (I): CA 61.550 61.550 62.245 -0.695 RESID 584 (I): CB 37.610 37.610 39.195 -1.585 RESID 584 (I): H 7.590 7.590 8.071 -0.481 RESID 585 (I): N 116.360 116.360 118.855 -2.495 RESID 585 (I): HA 4.170 4.170 4.348 -0.178 RESID 585 (I): C 174.370 174.370 174.862 -0.492 RESID 585 (I): CA 59.480 59.480 60.156 -0.676 RESID 585 (I): CB 39.630 39.630 41.040 -1.410 RESID 585 (I): H 6.490 6.490 7.340 -0.850 RESID 586 (R): N 125.450 125.450 124.011 1.439 RESID 586 (R): HA 4.380 4.380 4.019 0.361 RESID 586 (R): C 175.720 175.720 174.793 0.927 RESID 586 (R): CA 54.920 54.920 57.115 -2.195 RESID 586 (R): CB 31.320 31.320 28.337 2.983 RESID 586 (R): H 8.500 8.500 8.932 -0.432 RESID 587 (T): N 113.710 113.710 111.103 2.607 RESID 587 (T): HA 4.300 4.300 4.418 -0.118 RESID 587 (T): C 174.760 174.760 174.387 0.373 RESID 587 (T): CA 61.300 61.300 60.369 0.931 RESID 587 (T): CB 69.720 69.720 71.053 -1.333 RESID 587 (T): H 8.250 8.250 7.805 0.445 RESID 588 (G): N 110.720 110.720 112.159 -1.439 RESID 588 (G): C 172.820 172.820 173.714 -0.894 RESID 588 (G): CA 45.160 45.160 44.787 0.373 RESID 588 (G): H 8.230 8.230 8.537 -0.307 N HA C CA CB H RESID 521 (G): -1.679 ----- -0.847 0.503 ----- 0.053 RESID 522 (T): 0.670 0.053 -0.794 -1.506 0.505 -0.176 RESID 523 (S): 0.060 -0.640 -0.430 0.509 0.213 0.432 RESID 524 (N): ----- -0.505 0.743 0.245 -1.450 ----- RESID 525 (E): 1.788 0.305 2.135 -1.288 1.427 -0.854 RESID 526 (T): 2.389 -0.255 0.175 0.240 -1.003 0.500 RESID 527 (P): ----- 0.094 ----- 0.858 -0.514 ----- RESID 528 (E): 1.178 -0.287 0.006 -0.160 -0.367 -0.391 RESID 529 (E): 1.754 -0.150 0.741 -0.199 -0.092 0.266 RESID 530 (T): 1.447 -0.193 -0.842 -1.018 -0.125 1.036 RESID 531 (Y): 1.763 -0.267 -1.866 0.177 1.051 0.510 RESID 532 (Q): -1.872 -0.231 0.396 -0.396 -0.401 0.110 RESID 533 (R): -1.006 -0.089 0.093 0.017 -0.424 -0.036 RESID 534 (A): 1.680 -0.064 -0.952 -0.287 0.220 0.275 RESID 535 (M): -3.392 -0.187 -0.618 -2.043 -0.654 -0.574 RESID 536 (K): 0.001 -0.174 0.049 -0.527 -0.171 -0.096 RESID 537 (D): 1.493 -0.103 -1.079 -0.135 0.312 -0.131 RESID 538 (P): ----- -0.097 ----- 0.030 -0.083 ----- RESID 539 (E): 0.625 -0.042 -0.030 -0.405 0.082 0.272 RESID 540 (V): 0.591 -0.416 -0.181 0.631 0.481 -0.363 RESID 541 (A): -1.156 -0.199 0.331 0.261 -0.582 0.945 RESID 542 (A): -3.986 -0.093 1.333 0.044 -0.606 -0.307 RESID 543 (I): 1.921 -0.035 -1.181 0.203 0.124 -0.188 RESID 544 (M): -4.327 0.061 -0.106 -3.091 -1.951 0.114 RESID 545 (Q): -0.376 -0.212 -0.416 -0.460 -0.215 -0.078 RESID 546 (D): 3.387 -0.273 -0.062 0.709 -0.130 -0.420 RESID 547 (P): ----- -0.218 ----- 0.855 -0.157 ----- RESID 548 (V): -0.166 -0.085 1.110 -0.353 -0.251 0.046 RESID 549 (M): 1.257 0.380 0.571 -4.222 -3.133 -0.297 RESID 550 (Q): -0.163 -0.238 0.167 0.514 -0.087 0.369 RESID 551 (S): -1.621 -0.227 0.118 -0.037 -0.513 0.091 RESID 552 (I): 1.547 -0.182 0.053 0.571 0.253 -0.005 RESID 553 (L): -0.028 -0.039 0.210 -0.165 -0.550 0.637 RESID 554 (Q): 1.001 0.042 -0.233 -0.513 -0.374 0.026 RESID 555 (Q): 0.497 -0.113 -0.236 -0.214 0.031 -0.043 RESID 556 (A): -0.204 -0.178 -1.527 -1.204 0.045 0.096 RESID 557 (Q): -2.811 -0.073 -1.161 -0.357 -0.174 -0.228 RESID 558 (Q): -1.176 -0.030 -0.101 -0.888 -0.659 -0.279 RESID 559 (N): -1.020 -0.092 -1.099 -1.023 -2.107 -0.087 RESID 560 (P): ----- -0.206 ----- 0.205 -0.509 ----- RESID 561 (A): -0.527 0.001 0.324 -0.435 -0.062 0.228 RESID 562 (A): -0.382 -0.024 -0.387 -0.953 -0.513 0.135 RESID 563 (L): -0.301 -0.412 -0.447 0.432 0.915 -0.111 RESID 564 (Q): -5.117 -0.099 0.298 -0.587 -0.539 -0.145 RESID 565 (E): -0.481 -0.054 -0.006 -0.636 0.033 -0.424 RESID 566 (H): -1.468 0.081 0.468 -0.391 1.684 -0.088 RESID 567 (M): -1.957 -0.431 -2.775 -0.888 0.148 -0.088 RESID 568 (K): -0.399 -0.080 -1.092 -0.183 -0.299 -0.410 RESID 569 (N): 0.223 0.288 -1.218 -2.490 -0.994 -0.339 RESID 570 (P): ----- -0.067 ----- -0.728 0.098 ----- RESID 571 (E): -1.433 -0.106 -0.202 -0.419 -0.228 -0.300 RESID 572 (V): -1.072 -0.158 -0.269 -0.860 0.704 -0.445 RESID 573 (F): -0.908 -0.265 -0.293 0.524 -0.235 -0.186 RESID 574 (K): -2.655 0.092 0.214 0.030 -0.233 0.052 RESID 575 (K): -0.050 -0.082 -0.543 0.344 0.668 -0.140 RESID 576 (I): 0.130 -0.429 -0.432 0.684 -0.610 -0.187 RESID 577 (Q): -0.603 -0.187 0.651 0.043 -0.461 0.425 RESID 578 (T): 1.839 -0.211 -0.493 0.234 -0.297 0.144 RESID 579 (L): -0.014 -0.226 0.848 -0.064 -0.539 0.212 RESID 580 (I): 2.138 0.122 1.168 -0.268 0.599 0.857 RESID 581 (A): 1.405 -0.067 0.303 0.046 -0.803 0.062 RESID 582 (A): -2.114 -0.134 -0.761 0.445 0.871 -0.040 RESID 583 (G): -2.445 ----- -0.870 -1.366 ----- -0.182 RESID 584 (I): 0.738 -0.224 -0.008 -0.695 -1.585 -0.481 RESID 585 (I): -2.495 -0.178 -0.492 -0.676 -1.410 -0.850 RESID 586 (R): 1.439 0.361 0.927 -2.195 2.983 -0.432 RESID 587 (T): 2.607 -0.118 0.373 0.931 -1.333 0.445 RESID 588 (G): -1.439 ----- -0.894 0.373 ----- -0.307 DATA CS_STAT_INFO N RMS: 1.777 ppm Count: 62 Average Difference: 0.246 +/- 1.774 ppm DATA CS_STAT_INFO HA RMS: 0.214 ppm Count: 72 Average Difference: 0.104 +/- 0.188 ppm DATA CS_STAT_INFO C RMS: 0.819 ppm Count: 63 Average Difference: 0.177 +/- 0.806 ppm DATA CS_STAT_INFO CA RMS: 0.975 ppm Count: 69 Average Difference: 0.343 +/- 0.920 ppm DATA CS_STAT_INFO CB RMS: 0.896 ppm Count: 66 Average Difference: 0.213 +/- 0.877 ppm DATA CS_STAT_INFO HN RMS: 0.377 ppm Count: 62 Average Difference: 0.022 +/- 0.380 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 520 (P): HA 4.230 4.230 4.447 -0.217 RESID 520 (P): CA 63.250 63.250 63.313 -0.063 RESID 520 (P): CB 31.960 31.960 32.322 -0.362 RESID 521 (G): N 109.400 109.400 108.955 0.445 RESID 521 (G): C 174.300 174.300 173.609 0.691 RESID 521 (G): CA 45.180 45.180 44.740 0.440 RESID 521 (G): H 8.490 8.490 8.447 0.043 RESID 522 (T): N 112.480 112.480 111.682 0.798 RESID 522 (T): HA 4.300 4.300 4.516 -0.216 RESID 522 (T): C 174.690 174.690 173.249 1.441 RESID 522 (T): CA 61.240 61.240 60.212 1.028 RESID 522 (T): CB 69.960 69.960 71.432 -1.472 RESID 522 (T): H 7.860 7.860 7.624 0.236 RESID 523 (S): N 117.450 117.450 117.804 -0.354 RESID 523 (S): HA 3.890 3.890 4.581 -0.691 RESID 523 (S): C 173.320 173.320 173.508 -0.188 RESID 523 (S): CA 58.460 58.460 57.804 0.656 RESID 523 (S): CB 63.690 63.690 63.176 0.514 RESID 523 (S): H 8.300 8.300 8.544 -0.244 RESID 524 (N): HA 4.350 4.350 4.855 -0.505 RESID 524 (N): C 174.670 174.670 173.373 1.297 RESID 524 (N): CA 53.060 53.060 54.128 -1.068 RESID 524 (N): CB 38.710 38.710 39.337 -0.627 RESID 525 (E): N 120.970 120.970 123.304 -2.334 RESID 525 (E): HA 4.340 4.340 4.732 -0.392 RESID 525 (E): C 176.900 176.900 175.407 1.493 RESID 525 (E): CA 56.040 56.040 54.588 1.452 RESID 525 (E): CB 31.070 31.070 32.843 -1.773 RESID 525 (E): H 7.970 7.970 9.070 -1.100 RESID 526 (T): N 116.960 116.960 112.597 4.363 RESID 526 (T): HA 4.540 4.540 4.435 0.105 RESID 526 (T): C 173.410 173.410 174.866 -1.456 RESID 526 (T): CA 60.080 60.080 60.800 -0.720 RESID 526 (T): CB 68.500 68.500 68.459 0.041 RESID 526 (T): H 8.630 8.630 8.273 0.357 RESID 527 (P): HA 4.190 4.190 4.179 0.011 RESID 527 (P): CA 65.110 65.110 65.165 -0.055 RESID 527 (P): CB 31.580 31.580 31.825 -0.245 RESID 528 (E): N 118.610 118.610 118.231 0.379 RESID 528 (E): HA 3.980 3.980 4.020 -0.040 RESID 528 (E): C 178.550 178.550 178.556 -0.006 RESID 528 (E): CA 59.580 59.580 59.512 0.068 RESID 528 (E): CB 28.990 28.990 29.261 -0.271 RESID 528 (E): H 8.550 8.550 8.737 -0.187 RESID 529 (E): N 121.090 121.090 118.834 2.256 RESID 529 (E): HA 3.930 3.930 4.097 -0.167 RESID 529 (E): C 179.470 179.470 178.775 0.695 RESID 529 (E): CA 58.950 58.950 60.078 -1.128 RESID 529 (E): CB 29.480 29.480 29.623 -0.144 RESID 529 (E): H 7.870 7.870 8.693 -0.823 RESID 530 (T): N 118.050 118.050 116.639 1.411 RESID 530 (T): HA 3.750 3.750 3.998 -0.248 RESID 530 (T): C 175.770 175.770 176.195 -0.425 RESID 530 (T): CA 66.320 66.320 67.025 -0.705 RESID 530 (T): CB 68.430 68.430 68.729 -0.299 RESID 530 (T): H 8.390 8.390 7.378 1.012 RESID 531 (Y): N 122.280 122.280 122.522 -0.242 RESID 531 (Y): HA 3.820 3.820 3.983 -0.163 RESID 531 (Y): C 176.420 176.420 177.512 -1.092 RESID 531 (Y): CA 61.440 61.440 62.237 -0.797 RESID 531 (Y): CB 38.110 38.110 38.379 -0.269 RESID 531 (Y): H 8.050 8.050 7.967 0.083 RESID 532 (Q): N 116.250 116.250 117.743 -1.493 RESID 532 (Q): HA 3.690 3.690 3.937 -0.247 RESID 532 (Q): C 178.800 178.800 178.629 0.171 RESID 532 (Q): CA 58.620 58.620 59.170 -0.550 RESID 532 (Q): CB 28.060 28.060 28.582 -0.522 RESID 532 (Q): H 8.010 8.010 7.861 0.149 RESID 533 (R): N 118.730 118.730 118.674 0.056 RESID 533 (R): HA 3.920 3.920 4.042 -0.122 RESID 533 (R): C 179.030 179.030 178.888 0.142 RESID 533 (R): CA 59.140 59.140 58.483 0.657 RESID 533 (R): CB 29.800 29.800 29.644 0.156 RESID 533 (R): H 7.800 7.800 7.860 -0.060 RESID 534 (A): N 123.500 123.500 122.293 1.207 RESID 534 (A): HA 3.960 3.960 4.084 -0.124 RESID 534 (A): C 178.860 178.860 179.987 -1.127 RESID 534 (A): CA 54.670 54.670 54.532 0.138 RESID 534 (A): CB 18.730 18.730 18.078 0.652 RESID 534 (A): H 8.210 8.210 8.075 0.135 RESID 535 (M): N 111.910 111.910 116.293 -4.383 RESID 535 (M): HA 4.020 4.020 4.033 -0.013 RESID 535 (M): C 176.890 176.890 177.221 -0.331 RESID 535 (M): CA 55.200 55.200 57.393 -2.193 RESID 535 (M): CB 31.110 31.110 32.432 -1.322 RESID 535 (M): H 7.480 7.480 7.779 -0.299 RESID 536 (K): N 116.840 116.840 117.316 -0.476 RESID 536 (K): HA 3.990 3.990 4.154 -0.164 RESID 536 (K): C 176.690 176.690 176.297 0.393 RESID 536 (K): CA 56.590 56.590 56.809 -0.219 RESID 536 (K): CB 32.340 32.340 32.467 -0.127 RESID 536 (K): H 7.180 7.180 7.263 -0.083 RESID 537 (D): N 122.680 122.680 121.432 1.248 RESID 537 (D): HA 4.800 4.800 4.838 -0.038 RESID 537 (D): C 174.720 174.720 175.569 -0.849 RESID 537 (D): CA 51.090 51.090 50.924 0.166 RESID 537 (D): CB 41.970 41.970 41.324 0.646 RESID 537 (D): H 7.530 7.530 7.657 -0.127 RESID 538 (P): HA 4.140 4.140 4.188 -0.048 RESID 538 (P): CA 64.750 64.750 65.140 -0.390 RESID 538 (P): CB 32.120 32.120 32.179 -0.059 RESID 539 (E): N 118.590 118.590 118.491 0.099 RESID 539 (E): HA 4.010 4.010 4.058 -0.048 RESID 539 (E): C 179.010 179.010 179.160 -0.150 RESID 539 (E): CA 58.850 58.850 59.119 -0.269 RESID 539 (E): CB 29.340 29.340 29.194 0.146 RESID 539 (E): H 8.200 8.200 7.930 0.270 RESID 540 (V): N 120.690 120.690 120.585 0.105 RESID 540 (V): HA 3.230 3.230 3.500 -0.270 RESID 540 (V): C 177.740 177.740 177.655 0.085 RESID 540 (V): CA 66.090 66.090 66.312 -0.222 RESID 540 (V): CB 31.350 31.350 31.498 -0.148 RESID 540 (V): H 7.350 7.350 7.565 -0.215 RESID 541 (A): N 121.460 121.460 121.940 -0.480 RESID 541 (A): HA 3.770 3.770 3.874 -0.104 RESID 541 (A): C 179.660 179.660 179.079 0.581 RESID 541 (A): CA 55.390 55.390 55.099 0.291 RESID 541 (A): CB 17.710 17.710 18.083 -0.373 RESID 541 (A): H 8.430 8.430 7.621 0.809 RESID 542 (A): N 117.000 117.000 120.872 -3.872 RESID 542 (A): HA 3.940 3.940 4.020 -0.080 RESID 542 (A): C 180.880 180.880 179.535 1.345 RESID 542 (A): CA 54.700 54.700 54.634 0.066 RESID 542 (A): CB 17.950 17.950 18.550 -0.600 RESID 542 (A): H 7.380 7.380 7.656 -0.276 RESID 543 (I): N 119.750 119.750 118.430 1.320 RESID 543 (I): HA 3.690 3.690 3.639 0.051 RESID 543 (I): C 177.450 177.450 178.560 -1.110 RESID 543 (I): CA 64.960 64.960 65.082 -0.122 RESID 543 (I): CB 38.280 38.280 38.097 0.183 RESID 543 (I): H 7.380 7.380 7.475 -0.095 RESID 544 (M): N 113.830 113.830 117.427 -3.597 RESID 544 (M): HA 4.140 4.140 4.099 0.041 RESID 544 (M): C 177.680 177.680 177.900 -0.220 RESID 544 (M): CA 55.660 55.660 58.696 -3.036 RESID 544 (M): CB 30.690 30.690 32.490 -1.800 RESID 544 (M): H 7.870 7.870 7.846 0.024 RESID 545 (Q): N 115.210 115.210 115.809 -0.599 RESID 545 (Q): HA 4.080 4.080 4.304 -0.224 RESID 545 (Q): C 175.170 175.170 175.737 -0.567 RESID 545 (Q): CA 55.440 55.440 55.963 -0.523 RESID 545 (Q): CB 28.990 28.990 29.188 -0.198 RESID 545 (Q): H 7.340 7.340 7.410 -0.070 RESID 546 (D): N 123.270 123.270 120.057 3.213 RESID 546 (D): HA 4.720 4.720 4.990 -0.270 RESID 546 (D): C 175.220 175.220 175.363 -0.143 RESID 546 (D): CA 51.340 51.340 50.724 0.616 RESID 546 (D): CB 42.380 42.380 42.395 -0.015 RESID 546 (D): H 7.320 7.320 7.925 -0.605 RESID 547 (P): HA 4.120 4.120 4.365 -0.245 RESID 547 (P): CA 64.920 64.920 63.949 0.971 RESID 547 (P): CB 32.260 32.260 32.549 -0.289 RESID 548 (V): N 119.870 119.870 119.489 0.381 RESID 548 (V): HA 3.580 3.580 3.592 -0.012 RESID 548 (V): C 179.010 179.010 177.852 1.158 RESID 548 (V): CA 66.000 66.000 66.307 -0.307 RESID 548 (V): CB 31.110 31.110 31.677 -0.567 RESID 548 (V): H 8.000 8.000 7.828 0.172 RESID 549 (M): N 118.270 118.270 116.656 1.614 RESID 549 (M): HA 4.340 4.340 3.960 0.380 RESID 549 (M): C 178.830 178.830 178.214 0.616 RESID 549 (M): CA 55.140 55.140 58.887 -3.747 RESID 549 (M): CB 28.840 28.840 32.119 -3.279 RESID 549 (M): H 7.250 7.250 7.481 -0.231 RESID 550 (Q): N 118.190 118.190 119.335 -1.145 RESID 550 (Q): HA 3.740 3.740 3.984 -0.244 RESID 550 (Q): C 178.840 178.840 178.130 0.710 RESID 550 (Q): CA 59.420 59.420 59.110 0.310 RESID 550 (Q): CB 27.660 27.660 27.919 -0.259 RESID 550 (Q): H 8.310 8.310 7.898 0.412 RESID 551 (S): N 114.010 114.010 115.524 -1.514 RESID 551 (S): HA 4.140 4.140 4.163 -0.023 RESID 551 (S): C 176.840 176.840 176.752 0.088 RESID 551 (S): CA 61.330 61.330 61.616 -0.286 RESID 551 (S): CB 62.450 62.450 62.834 -0.384 RESID 551 (S): H 7.570 7.570 7.475 0.095 RESID 552 (I): N 123.490 123.490 122.258 1.232 RESID 552 (I): HA 3.280 3.280 3.500 -0.220 RESID 552 (I): C 177.630 177.630 177.897 -0.267 RESID 552 (I): CA 65.680 65.680 65.346 0.334 RESID 552 (I): CB 37.720 37.720 37.559 0.161 RESID 552 (I): H 7.600 7.600 7.522 0.078 RESID 553 (L): N 119.520 119.520 119.506 0.014 RESID 553 (L): HA 3.750 3.750 3.800 -0.050 RESID 553 (L): C 179.440 179.440 179.250 0.190 RESID 553 (L): CA 57.950 57.950 58.112 -0.162 RESID 553 (L): CB 40.700 40.700 41.261 -0.561 RESID 553 (L): H 8.330 8.330 7.810 0.520 RESID 554 (Q): N 118.590 118.590 117.862 0.728 RESID 554 (Q): HA 3.920 3.920 4.082 -0.162 RESID 554 (Q): C 178.560 178.560 178.896 -0.336 RESID 554 (Q): CA 58.660 58.660 58.840 -0.180 RESID 554 (Q): CB 28.060 28.060 28.513 -0.453 RESID 554 (Q): H 7.800 7.800 7.829 -0.029 RESID 555 (Q): N 119.520 119.520 119.446 0.074 RESID 555 (Q): HA 3.930 3.930 4.025 -0.095 RESID 555 (Q): C 178.400 178.400 178.371 0.029 RESID 555 (Q): CA 58.530 58.530 58.665 -0.135 RESID 555 (Q): CB 28.790 28.790 28.764 0.026 RESID 555 (Q): H 7.990 7.990 7.965 0.025 RESID 556 (A): N 120.730 120.730 120.867 -0.137 RESID 556 (A): HA 4.110 4.110 4.395 -0.285 RESID 556 (A): C 178.310 178.310 179.705 -1.395 RESID 556 (A): CA 53.500 53.500 54.757 -1.257 RESID 556 (A): CB 18.370 18.370 18.410 -0.040 RESID 556 (A): H 8.310 8.310 8.102 0.208 RESID 557 (Q): N 115.600 115.600 117.402 -1.802 RESID 557 (Q): HA 3.960 3.960 4.000 -0.040 RESID 557 (Q): C 177.260 177.260 178.686 -1.426 RESID 557 (Q): CA 57.920 57.920 58.280 -0.360 RESID 557 (Q): CB 28.480 28.480 28.590 -0.111 RESID 557 (Q): H 7.530 7.530 7.736 -0.206 RESID 558 (Q): N 115.310 115.310 117.038 -1.728 RESID 558 (Q): HA 4.180 4.180 4.141 0.039 RESID 558 (Q): C 176.030 176.030 176.334 -0.304 RESID 558 (Q): CA 56.550 56.550 57.657 -1.107 RESID 558 (Q): CB 29.320 29.320 29.796 -0.475 RESID 558 (Q): H 7.350 7.350 7.568 -0.218 RESID 559 (N): N 114.850 114.850 114.674 0.176 RESID 559 (N): HA 4.950 4.950 5.052 -0.102 RESID 559 (N): C 172.420 172.420 173.229 -0.809 RESID 559 (N): CA 50.430 50.430 51.578 -1.148 RESID 559 (N): CB 38.880 38.880 41.106 -2.227 RESID 559 (N): H 7.900 7.900 7.822 0.078 RESID 560 (P): HA 4.330 4.330 4.562 -0.232 RESID 560 (P): CA 65.000 65.000 64.888 0.112 RESID 560 (P): CB 31.680 31.680 32.178 -0.498 RESID 561 (A): N 119.920 119.920 120.066 -0.146 RESID 561 (A): HA 4.130 4.130 4.152 -0.022 RESID 561 (A): C 179.510 179.510 179.078 0.432 RESID 561 (A): CA 54.050 54.050 54.264 -0.214 RESID 561 (A): CB 18.050 18.050 18.165 -0.115 RESID 561 (A): H 7.850 7.850 7.655 0.195 RESID 562 (A): N 120.790 120.790 121.536 -0.746 RESID 562 (A): HA 4.020 4.020 4.101 -0.081 RESID 562 (A): C 179.570 179.570 179.969 -0.399 RESID 562 (A): CA 54.120 54.120 55.256 -1.136 RESID 562 (A): CB 18.200 18.200 18.444 -0.243 RESID 562 (A): H 7.980 7.980 7.848 0.132 RESID 563 (L): N 116.420 116.420 117.015 -0.595 RESID 563 (L): HA 3.980 3.980 4.429 -0.449 RESID 563 (L): C 178.220 178.220 178.606 -0.386 RESID 563 (L): CA 57.640 57.640 56.703 0.937 RESID 563 (L): CB 41.690 41.690 40.441 1.249 RESID 563 (L): H 7.510 7.510 7.778 -0.268 RESID 564 (Q): N 115.510 115.510 120.738 -5.228 RESID 564 (Q): HA 3.860 3.860 3.934 -0.074 RESID 564 (Q): C 178.300 178.300 178.041 0.259 RESID 564 (Q): CA 58.720 58.720 59.364 -0.644 RESID 564 (Q): CB 28.020 28.020 28.736 -0.716 RESID 564 (Q): H 7.510 7.510 8.012 -0.502 RESID 565 (E): N 117.680 117.680 117.718 -0.038 RESID 565 (E): HA 3.900 3.900 3.950 -0.050 RESID 565 (E): C 179.070 179.070 179.143 -0.073 RESID 565 (E): CA 58.380 58.380 58.964 -0.584 RESID 565 (E): CB 28.990 28.990 28.982 0.008 RESID 565 (E): H 7.440 7.440 7.871 -0.431 RESID 566 (H): N 118.220 118.220 119.648 -1.428 RESID 566 (H): HA 4.380 4.380 4.351 0.029 RESID 566 (H): C 177.280 177.280 177.890 -0.610 RESID 566 (H): CA 58.860 58.860 59.083 -0.223 RESID 566 (H): CB 31.440 31.440 29.823 1.617 RESID 566 (H): H 7.420 7.420 7.470 -0.050 RESID 567 (M): N 115.200 115.200 118.473 -3.273 RESID 567 (M): HA 3.840 3.840 4.319 -0.479 RESID 567 (M): C 175.260 175.260 177.534 -2.274 RESID 567 (M): CA 57.840 57.840 58.812 -0.972 RESID 567 (M): CB 33.080 33.080 32.805 0.275 RESID 567 (M): H 7.710 7.710 7.896 -0.186 RESID 568 (K): N 116.040 116.040 116.159 -0.119 RESID 568 (K): HA 3.960 3.960 4.067 -0.107 RESID 568 (K): C 176.220 176.220 176.861 -0.641 RESID 568 (K): CA 57.390 57.390 57.459 -0.069 RESID 568 (K): CB 32.220 32.220 32.363 -0.143 RESID 568 (K): H 7.140 7.140 7.598 -0.458 RESID 569 (N): N 119.600 119.600 118.449 1.151 RESID 569 (N): HA 5.020 5.020 4.826 0.194 RESID 569 (N): C 173.920 173.920 175.300 -1.380 RESID 569 (N): CA 49.950 49.950 51.628 -1.678 RESID 569 (N): CB 39.000 39.000 39.919 -0.919 RESID 569 (N): H 7.480 7.480 7.441 0.039 RESID 570 (P): HA 4.260 4.260 4.318 -0.058 RESID 570 (P): CA 65.110 65.110 65.826 -0.716 RESID 570 (P): CB 32.270 32.270 32.026 0.244 RESID 571 (E): N 116.870 116.870 118.407 -1.537 RESID 571 (E): HA 4.070 4.070 4.170 -0.100 RESID 571 (E): C 178.830 178.830 178.896 -0.066 RESID 571 (E): CA 58.880 58.880 59.495 -0.615 RESID 571 (E): CB 29.430 29.430 29.569 -0.139 RESID 571 (E): H 7.960 7.960 8.484 -0.524 RESID 572 (V): N 118.290 118.290 119.260 -0.970 RESID 572 (V): HA 3.660 3.660 3.817 -0.157 RESID 572 (V): C 177.620 177.620 177.974 -0.354 RESID 572 (V): CA 65.100 65.100 65.975 -0.875 RESID 572 (V): CB 32.210 32.210 31.465 0.745 RESID 572 (V): H 7.330 7.330 7.829 -0.499 RESID 573 (F): N 121.090 121.090 122.019 -0.929 RESID 573 (F): HA 3.890 3.890 4.107 -0.217 RESID 573 (F): C 176.760 176.760 177.054 -0.294 RESID 573 (F): CA 62.230 62.230 62.020 0.210 RESID 573 (F): CB 38.620 38.620 38.870 -0.250 RESID 573 (F): H 8.700 8.700 8.878 -0.178 RESID 574 (K): N 116.910 116.910 119.403 -2.493 RESID 574 (K): HA 3.790 3.790 3.737 0.053 RESID 574 (K): C 178.980 178.980 178.755 0.225 RESID 574 (K): CA 59.480 59.480 59.678 -0.198 RESID 574 (K): CB 32.200 32.200 32.431 -0.231 RESID 574 (K): H 7.800 7.800 7.843 -0.043 RESID 575 (K): N 119.120 119.120 119.150 -0.030 RESID 575 (K): HA 3.910 3.910 3.994 -0.084 RESID 575 (K): C 178.520 178.520 179.142 -0.622 RESID 575 (K): CA 59.950 59.950 59.573 0.377 RESID 575 (K): CB 33.060 33.060 32.395 0.665 RESID 575 (K): H 7.170 7.170 7.295 -0.125 RESID 576 (I): N 119.180 119.180 119.041 0.139 RESID 576 (I): HA 3.320 3.320 3.733 -0.413 RESID 576 (I): C 177.820 177.820 178.259 -0.439 RESID 576 (I): CA 64.530 64.530 64.041 0.489 RESID 576 (I): CB 36.250 36.250 36.963 -0.713 RESID 576 (I): H 8.300 8.300 8.421 -0.121 RESID 577 (Q): N 118.000 118.000 118.409 -0.409 RESID 577 (Q): HA 3.670 3.670 3.793 -0.123 RESID 577 (Q): C 179.250 179.250 178.454 0.796 RESID 577 (Q): CA 59.120 59.120 59.298 -0.178 RESID 577 (Q): CB 27.840 27.840 28.298 -0.458 RESID 577 (Q): H 8.180 8.180 7.736 0.444 RESID 578 (T): N 118.670 118.670 117.010 1.660 RESID 578 (T): HA 3.760 3.760 3.865 -0.105 RESID 578 (T): C 176.060 176.060 176.486 -0.426 RESID 578 (T): CA 66.890 66.890 67.284 -0.394 RESID 578 (T): CB 68.030 68.030 68.643 -0.613 RESID 578 (T): H 7.780 7.780 7.643 0.137 RESID 579 (L): N 120.680 120.680 120.742 -0.062 RESID 579 (L): HA 3.850 3.850 4.005 -0.155 RESID 579 (L): C 179.590 179.590 178.775 0.815 RESID 579 (L): CA 57.650 57.650 57.608 0.042 RESID 579 (L): CB 40.980 40.980 41.223 -0.243 RESID 579 (L): H 7.620 7.620 7.358 0.262 RESID 580 (I): N 122.880 122.880 120.586 2.294 RESID 580 (I): HA 4.030 4.030 3.743 0.287 RESID 580 (I): C 180.260 180.260 179.150 1.110 RESID 580 (I): CA 64.730 64.730 64.943 -0.213 RESID 580 (I): CB 38.310 38.310 37.701 0.609 RESID 580 (I): H 8.540 8.540 7.535 1.005 RESID 581 (A): N 124.510 124.510 122.893 1.617 RESID 581 (A): HA 3.970 3.970 4.046 -0.076 RESID 581 (A): C 179.000 179.000 178.785 0.215 RESID 581 (A): CA 54.840 54.840 54.754 0.086 RESID 581 (A): CB 17.500 17.500 18.335 -0.835 RESID 581 (A): H 8.120 8.120 7.994 0.126 RESID 582 (A): N 116.250 116.250 118.470 -2.220 RESID 582 (A): HA 4.140 4.140 4.244 -0.104 RESID 582 (A): C 177.040 177.040 177.692 -0.652 RESID 582 (A): CA 52.180 52.180 51.891 0.289 RESID 582 (A): CB 19.860 19.860 18.945 0.915 RESID 582 (A): H 7.470 7.470 7.527 -0.057 RESID 583 (G): N 104.540 104.540 106.044 -1.504 RESID 583 (G): C 174.180 174.180 174.873 -0.693 RESID 583 (G): CA 44.790 44.790 45.928 -1.138 RESID 583 (G): H 7.600 7.600 7.637 -0.037 RESID 584 (I): N 118.630 118.630 117.088 1.542 RESID 584 (I): HA 3.760 3.760 4.078 -0.318 RESID 584 (I): C 175.660 175.660 175.673 -0.013 RESID 584 (I): CA 61.550 61.550 62.567 -1.017 RESID 584 (I): CB 37.610 37.610 38.716 -1.106 RESID 584 (I): H 7.590 7.590 7.740 -0.150 RESID 585 (I): N 116.360 116.360 119.514 -3.154 RESID 585 (I): HA 4.170 4.170 4.310 -0.140 RESID 585 (I): C 174.370 174.370 174.718 -0.348 RESID 585 (I): CA 59.480 59.480 60.055 -0.575 RESID 585 (I): CB 39.630 39.630 40.912 -1.282 RESID 585 (I): H 6.490 6.490 7.301 -0.811 RESID 586 (R): N 125.450 125.450 125.746 -0.296 RESID 586 (R): HA 4.380 4.380 4.556 -0.176 RESID 586 (R): C 175.720 175.720 176.323 -0.603 RESID 586 (R): CA 54.920 54.920 56.424 -1.504 RESID 586 (R): CB 31.320 31.320 30.407 0.913 RESID 586 (R): H 8.500 8.500 8.698 -0.198 RESID 587 (T): N 113.710 113.710 115.403 -1.693 RESID 587 (T): HA 4.300 4.300 4.450 -0.150 RESID 587 (T): C 174.760 174.760 175.147 -0.387 RESID 587 (T): CA 61.300 61.300 61.444 -0.144 RESID 587 (T): CB 69.720 69.720 69.612 0.108 RESID 587 (T): H 8.250 8.250 8.715 -0.465 RESID 588 (G): N 110.720 110.720 112.588 -1.868 RESID 588 (G): C 172.820 172.820 174.947 -2.127 RESID 588 (G): CA 45.160 45.160 45.068 0.092 RESID 588 (G): H 8.230 8.230 8.404 -0.174 N HA C CA CB H RESID 521 (G): 0.445 ----- 0.691 0.440 ----- 0.043 RESID 522 (T): 0.798 -0.216 1.441 1.028 -1.472 0.236 RESID 523 (S): -0.354 -0.691 -0.188 0.656 0.514 -0.244 RESID 524 (N): ----- -0.505 1.297 -1.068 -0.627 ----- RESID 525 (E): -2.334 -0.392 1.493 1.452 -1.773 -1.100 RESID 526 (T): 4.363 0.105 -1.456 -0.720 0.041 0.357 RESID 527 (P): ----- 0.011 ----- -0.055 -0.245 ----- RESID 528 (E): 0.379 -0.040 -0.006 0.068 -0.271 -0.187 RESID 529 (E): 2.256 -0.167 0.695 -1.128 -0.144 -0.823 RESID 530 (T): 1.411 -0.248 -0.425 -0.705 -0.299 1.012 RESID 531 (Y): -0.242 -0.163 -1.092 -0.797 -0.269 0.083 RESID 532 (Q): -1.493 -0.247 0.171 -0.550 -0.522 0.149 RESID 533 (R): 0.056 -0.122 0.142 0.657 0.156 -0.060 RESID 534 (A): 1.207 -0.124 -1.127 0.138 0.652 0.135 RESID 535 (M): -4.383 -0.013 -0.331 -2.193 -1.322 -0.299 RESID 536 (K): -0.476 -0.164 0.393 -0.219 -0.127 -0.083 RESID 537 (D): 1.248 -0.038 -0.849 0.166 0.646 -0.127 RESID 538 (P): ----- -0.048 ----- -0.390 -0.059 ----- RESID 539 (E): 0.099 -0.048 -0.150 -0.269 0.146 0.270 RESID 540 (V): 0.105 -0.270 0.085 -0.222 -0.148 -0.215 RESID 541 (A): -0.480 -0.104 0.581 0.291 -0.373 0.809 RESID 542 (A): -3.872 -0.080 1.345 0.066 -0.600 -0.276 RESID 543 (I): 1.320 0.051 -1.110 -0.122 0.183 -0.095 RESID 544 (M): -3.597 0.041 -0.220 -3.036 -1.800 0.024 RESID 545 (Q): -0.599 -0.224 -0.567 -0.523 -0.198 -0.070 RESID 546 (D): 3.213 -0.270 -0.143 0.616 -0.015 -0.605 RESID 547 (P): ----- -0.245 ----- 0.971 -0.289 ----- RESID 548 (V): 0.381 -0.012 1.158 -0.307 -0.567 0.172 RESID 549 (M): 1.614 0.380 0.616 -3.747 -3.279 -0.231 RESID 550 (Q): -1.145 -0.244 0.710 0.310 -0.259 0.412 RESID 551 (S): -1.514 -0.023 0.088 -0.286 -0.384 0.095 RESID 552 (I): 1.232 -0.220 -0.267 0.334 0.161 0.078 RESID 553 (L): 0.014 -0.050 0.190 -0.162 -0.561 0.520 RESID 554 (Q): 0.728 -0.162 -0.336 -0.180 -0.453 -0.029 RESID 555 (Q): 0.074 -0.095 0.029 -0.135 0.026 0.025 RESID 556 (A): -0.137 -0.285 -1.395 -1.257 -0.040 0.208 RESID 557 (Q): -1.802 -0.040 -1.426 -0.360 -0.111 -0.206 RESID 558 (Q): -1.728 0.039 -0.304 -1.107 -0.475 -0.218 RESID 559 (N): 0.176 -0.102 -0.809 -1.148 -2.227 0.078 RESID 560 (P): ----- -0.232 ----- 0.112 -0.498 ----- RESID 561 (A): -0.146 -0.022 0.432 -0.214 -0.115 0.195 RESID 562 (A): -0.746 -0.081 -0.399 -1.136 -0.243 0.132 RESID 563 (L): -0.595 -0.449 -0.386 0.937 1.249 -0.268 RESID 564 (Q): -5.228 -0.074 0.259 -0.644 -0.716 -0.502 RESID 565 (E): -0.038 -0.050 -0.073 -0.584 0.008 -0.431 RESID 566 (H): -1.428 0.029 -0.610 -0.223 1.617 -0.050 RESID 567 (M): -3.273 -0.479 -2.274 -0.972 0.275 -0.186 RESID 568 (K): -0.119 -0.107 -0.641 -0.069 -0.143 -0.458 RESID 569 (N): 1.151 0.194 -1.380 -1.678 -0.919 0.039 RESID 570 (P): ----- -0.058 ----- -0.716 0.244 ----- RESID 571 (E): -1.537 -0.100 -0.066 -0.615 -0.139 -0.524 RESID 572 (V): -0.970 -0.157 -0.354 -0.875 0.745 -0.499 RESID 573 (F): -0.929 -0.217 -0.294 0.210 -0.250 -0.178 RESID 574 (K): -2.493 0.053 0.225 -0.198 -0.231 -0.043 RESID 575 (K): -0.030 -0.084 -0.622 0.377 0.665 -0.125 RESID 576 (I): 0.139 -0.413 -0.439 0.489 -0.713 -0.121 RESID 577 (Q): -0.409 -0.123 0.796 -0.178 -0.458 0.444 RESID 578 (T): 1.660 -0.105 -0.426 -0.394 -0.613 0.137 RESID 579 (L): -0.062 -0.155 0.815 0.042 -0.243 0.262 RESID 580 (I): 2.294 0.287 1.110 -0.213 0.609 1.005 RESID 581 (A): 1.617 -0.076 0.215 0.086 -0.835 0.126 RESID 582 (A): -2.220 -0.104 -0.652 0.289 0.915 -0.057 RESID 583 (G): -1.504 ----- -0.693 -1.138 ----- -0.037 RESID 584 (I): 1.542 -0.318 -0.013 -1.017 -1.106 -0.150 RESID 585 (I): -3.154 -0.140 -0.348 -0.575 -1.282 -0.811 RESID 586 (R): -0.296 -0.176 -0.603 -1.504 0.913 -0.198 RESID 587 (T): -1.693 -0.150 -0.387 -0.144 0.108 -0.465 RESID 588 (G): -1.868 ----- -2.127 0.092 ----- -0.174 DATA CS_STAT_INFO N RMS: 1.806 ppm Count: 62 Average Difference: 0.377 +/- 1.781 ppm DATA CS_STAT_INFO HA RMS: 0.211 ppm Count: 72 Average Difference: 0.109 +/- 0.182 ppm DATA CS_STAT_INFO C RMS: 0.815 ppm Count: 63 Average Difference: 0.159 +/- 0.806 ppm DATA CS_STAT_INFO CA RMS: 0.914 ppm Count: 69 Average Difference: 0.348 +/- 0.851 ppm DATA CS_STAT_INFO CB RMS: 0.818 ppm Count: 66 Average Difference: 0.271 +/- 0.778 ppm DATA CS_STAT_INFO HN RMS: 0.380 ppm Count: 62 Average Difference: 0.050 +/- 0.380 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 520 (P): HA 4.230 4.230 4.403 -0.173 RESID 520 (P): CA 63.250 63.250 63.435 -0.185 RESID 520 (P): CB 31.960 31.960 32.133 -0.173 RESID 521 (G): N 109.400 109.400 109.911 -0.511 RESID 521 (G): C 174.300 174.300 173.464 0.836 RESID 521 (G): CA 45.180 45.180 45.108 0.072 RESID 521 (G): H 8.490 8.490 8.375 0.115 RESID 522 (T): N 112.480 112.480 111.390 1.090 RESID 522 (T): HA 4.300 4.300 4.816 -0.516 RESID 522 (T): C 174.690 174.690 172.944 1.746 RESID 522 (T): CA 61.240 61.240 60.953 0.287 RESID 522 (T): CB 69.960 69.960 71.034 -1.074 RESID 522 (T): H 7.860 7.860 7.586 0.274 RESID 523 (S): N 117.450 117.450 116.493 0.957 RESID 523 (S): HA 3.890 3.890 4.722 -0.832 RESID 523 (S): C 173.320 173.320 173.054 0.266 RESID 523 (S): CA 58.460 58.460 57.785 0.675 RESID 523 (S): CB 63.690 63.690 65.173 -1.483 RESID 523 (S): H 8.300 8.300 8.118 0.182 RESID 524 (N): HA 4.350 4.350 4.882 -0.532 RESID 524 (N): C 174.670 174.670 174.373 0.297 RESID 524 (N): CA 53.060 53.060 53.014 0.046 RESID 524 (N): CB 38.710 38.710 38.852 -0.142 RESID 525 (E): N 120.970 120.970 121.230 -0.260 RESID 525 (E): HA 4.340 4.340 4.657 -0.317 RESID 525 (E): C 176.900 176.900 174.949 1.951 RESID 525 (E): CA 56.040 56.040 55.225 0.815 RESID 525 (E): CB 31.070 31.070 32.284 -1.214 RESID 525 (E): H 7.970 7.970 7.936 0.034 RESID 526 (T): N 116.960 116.960 111.294 5.666 RESID 526 (T): HA 4.540 4.540 4.181 0.359 RESID 526 (T): C 173.410 173.410 173.359 0.051 RESID 526 (T): CA 60.080 60.080 62.227 -2.147 RESID 526 (T): CB 68.500 68.500 67.648 0.852 RESID 526 (T): H 8.630 8.630 8.504 0.126 RESID 527 (P): HA 4.190 4.190 3.950 0.240 RESID 527 (P): CA 65.110 65.110 64.920 0.190 RESID 527 (P): CB 31.580 31.580 31.836 -0.256 RESID 528 (E): N 118.610 118.610 116.867 1.743 RESID 528 (E): HA 3.980 3.980 4.254 -0.274 RESID 528 (E): C 178.550 178.550 178.819 -0.269 RESID 528 (E): CA 59.580 59.580 59.801 -0.221 RESID 528 (E): CB 28.990 28.990 29.103 -0.113 RESID 528 (E): H 8.550 8.550 8.959 -0.409 RESID 529 (E): N 121.090 121.090 120.063 1.027 RESID 529 (E): HA 3.930 3.930 4.280 -0.350 RESID 529 (E): C 179.470 179.470 178.690 0.780 RESID 529 (E): CA 58.950 58.950 59.066 -0.116 RESID 529 (E): CB 29.480 29.480 29.573 -0.093 RESID 529 (E): H 7.870 7.870 8.157 -0.287 RESID 530 (T): N 118.050 118.050 117.082 0.968 RESID 530 (T): HA 3.750 3.750 3.880 -0.130 RESID 530 (T): C 175.770 175.770 176.413 -0.643 RESID 530 (T): CA 66.320 66.320 67.206 -0.886 RESID 530 (T): CB 68.430 68.430 68.638 -0.207 RESID 530 (T): H 8.390 8.390 7.365 1.025 RESID 531 (Y): N 122.280 122.280 120.054 2.226 RESID 531 (Y): HA 3.820 3.820 4.074 -0.254 RESID 531 (Y): C 176.420 176.420 178.054 -1.634 RESID 531 (Y): CA 61.440 61.440 61.095 0.345 RESID 531 (Y): CB 38.110 38.110 37.330 0.780 RESID 531 (Y): H 8.050 8.050 7.467 0.583 RESID 532 (Q): N 116.250 116.250 118.113 -1.863 RESID 532 (Q): HA 3.690 3.690 3.928 -0.238 RESID 532 (Q): C 178.800 178.800 178.331 0.469 RESID 532 (Q): CA 58.620 58.620 58.718 -0.098 RESID 532 (Q): CB 28.060 28.060 28.278 -0.218 RESID 532 (Q): H 8.010 8.010 8.014 -0.004 RESID 533 (R): N 118.730 118.730 120.708 -1.978 RESID 533 (R): HA 3.920 3.920 4.027 -0.107 RESID 533 (R): C 179.030 179.030 178.993 0.037 RESID 533 (R): CA 59.140 59.140 59.021 0.119 RESID 533 (R): CB 29.800 29.800 30.207 -0.407 RESID 533 (R): H 7.800 7.800 7.857 -0.057 RESID 534 (A): N 123.500 123.500 121.948 1.552 RESID 534 (A): HA 3.960 3.960 4.120 -0.160 RESID 534 (A): C 178.860 178.860 179.970 -1.110 RESID 534 (A): CA 54.670 54.670 54.764 -0.095 RESID 534 (A): CB 18.730 18.730 18.289 0.441 RESID 534 (A): H 8.210 8.210 7.893 0.317 RESID 535 (M): N 111.910 111.910 116.510 -4.600 RESID 535 (M): HA 4.020 4.020 4.237 -0.217 RESID 535 (M): C 176.890 176.890 177.287 -0.397 RESID 535 (M): CA 55.200 55.200 57.389 -2.188 RESID 535 (M): CB 31.110 31.110 32.615 -1.506 RESID 535 (M): H 7.480 7.480 8.010 -0.530 RESID 536 (K): N 116.840 116.840 117.622 -0.782 RESID 536 (K): HA 3.990 3.990 4.162 -0.172 RESID 536 (K): C 176.690 176.690 176.392 0.298 RESID 536 (K): CA 56.590 56.590 57.001 -0.411 RESID 536 (K): CB 32.340 32.340 32.450 -0.110 RESID 536 (K): H 7.180 7.180 7.314 -0.134 RESID 537 (D): N 122.680 122.680 121.230 1.450 RESID 537 (D): HA 4.800 4.800 4.918 -0.118 RESID 537 (D): C 174.720 174.720 175.286 -0.566 RESID 537 (D): CA 51.090 51.090 51.109 -0.019 RESID 537 (D): CB 41.970 41.970 41.358 0.612 RESID 537 (D): H 7.530 7.530 7.638 -0.108 RESID 538 (P): HA 4.140 4.140 4.239 -0.099 RESID 538 (P): CA 64.750 64.750 65.017 -0.268 RESID 538 (P): CB 32.120 32.120 32.070 0.050 RESID 539 (E): N 118.590 118.590 117.520 1.070 RESID 539 (E): HA 4.010 4.010 4.072 -0.062 RESID 539 (E): C 179.010 179.010 178.863 0.147 RESID 539 (E): CA 58.850 58.850 59.206 -0.356 RESID 539 (E): CB 29.340 29.340 29.097 0.243 RESID 539 (E): H 8.200 8.200 8.352 -0.152 RESID 540 (V): N 120.690 120.690 120.446 0.244 RESID 540 (V): HA 3.230 3.230 3.592 -0.362 RESID 540 (V): C 177.740 177.740 177.575 0.165 RESID 540 (V): CA 66.090 66.090 66.882 -0.792 RESID 540 (V): CB 31.350 31.350 31.522 -0.172 RESID 540 (V): H 7.350 7.350 7.630 -0.280 RESID 541 (A): N 121.460 121.460 121.867 -0.407 RESID 541 (A): HA 3.770 3.770 3.939 -0.169 RESID 541 (A): C 179.660 179.660 179.029 0.631 RESID 541 (A): CA 55.390 55.390 55.096 0.294 RESID 541 (A): CB 17.710 17.710 18.022 -0.312 RESID 541 (A): H 8.430 8.430 7.571 0.859 RESID 542 (A): N 117.000 117.000 121.192 -4.192 RESID 542 (A): HA 3.940 3.940 4.114 -0.174 RESID 542 (A): C 180.880 180.880 179.149 1.731 RESID 542 (A): CA 54.700 54.700 54.650 0.050 RESID 542 (A): CB 17.950 17.950 18.302 -0.352 RESID 542 (A): H 7.380 7.380 7.609 -0.229 RESID 543 (I): N 119.750 119.750 118.111 1.639 RESID 543 (I): HA 3.690 3.690 3.793 -0.103 RESID 543 (I): C 177.450 177.450 178.494 -1.044 RESID 543 (I): CA 64.960 64.960 64.408 0.552 RESID 543 (I): CB 38.280 38.280 38.225 0.055 RESID 543 (I): H 7.380 7.380 7.445 -0.065 RESID 544 (M): N 113.830 113.830 117.446 -3.616 RESID 544 (M): HA 4.140 4.140 4.096 0.044 RESID 544 (M): C 177.680 177.680 177.847 -0.167 RESID 544 (M): CA 55.660 55.660 58.584 -2.924 RESID 544 (M): CB 30.690 30.690 32.607 -1.917 RESID 544 (M): H 7.870 7.870 7.686 0.184 RESID 545 (Q): N 115.210 115.210 115.666 -0.456 RESID 545 (Q): HA 4.080 4.080 4.313 -0.233 RESID 545 (Q): C 175.170 175.170 175.509 -0.339 RESID 545 (Q): CA 55.440 55.440 56.054 -0.614 RESID 545 (Q): CB 28.990 28.990 29.447 -0.457 RESID 545 (Q): H 7.340 7.340 7.427 -0.087 RESID 546 (D): N 123.270 123.270 119.029 4.241 RESID 546 (D): HA 4.720 4.720 5.020 -0.300 RESID 546 (D): C 175.220 175.220 174.802 0.418 RESID 546 (D): CA 51.340 51.340 50.705 0.635 RESID 546 (D): CB 42.380 42.380 43.119 -0.739 RESID 546 (D): H 7.320 7.320 7.930 -0.610 RESID 547 (P): HA 4.120 4.120 4.336 -0.216 RESID 547 (P): CA 64.920 64.920 64.046 0.874 RESID 547 (P): CB 32.260 32.260 32.521 -0.261 RESID 548 (V): N 119.870 119.870 119.900 -0.030 RESID 548 (V): HA 3.580 3.580 3.676 -0.096 RESID 548 (V): C 179.010 179.010 177.920 1.090 RESID 548 (V): CA 66.000 66.000 66.949 -0.949 RESID 548 (V): CB 31.110 31.110 31.183 -0.073 RESID 548 (V): H 8.000 8.000 7.926 0.074 RESID 549 (M): N 118.270 118.270 117.260 1.010 RESID 549 (M): HA 4.340 4.340 3.994 0.346 RESID 549 (M): C 178.830 178.830 178.320 0.510 RESID 549 (M): CA 55.140 55.140 58.827 -3.687 RESID 549 (M): CB 28.840 28.840 32.227 -3.387 RESID 549 (M): H 7.250 7.250 7.903 -0.653 RESID 550 (Q): N 118.190 118.190 119.092 -0.902 RESID 550 (Q): HA 3.740 3.740 3.906 -0.166 RESID 550 (Q): C 178.840 178.840 178.328 0.512 RESID 550 (Q): CA 59.420 59.420 59.026 0.394 RESID 550 (Q): CB 27.660 27.660 28.283 -0.623 RESID 550 (Q): H 8.310 8.310 8.317 -0.007 RESID 551 (S): N 114.010 114.010 114.984 -0.974 RESID 551 (S): HA 4.140 4.140 4.126 0.014 RESID 551 (S): C 176.840 176.840 176.632 0.208 RESID 551 (S): CA 61.330 61.330 61.697 -0.367 RESID 551 (S): CB 62.450 62.450 62.888 -0.438 RESID 551 (S): H 7.570 7.570 7.636 -0.066 RESID 552 (I): N 123.490 123.490 121.997 1.493 RESID 552 (I): HA 3.280 3.280 3.451 -0.171 RESID 552 (I): C 177.630 177.630 177.640 -0.010 RESID 552 (I): CA 65.680 65.680 65.079 0.601 RESID 552 (I): CB 37.720 37.720 37.485 0.235 RESID 552 (I): H 7.600 7.600 7.439 0.161 RESID 553 (L): N 119.520 119.520 119.618 -0.098 RESID 553 (L): HA 3.750 3.750 3.822 -0.072 RESID 553 (L): C 179.440 179.440 179.337 0.103 RESID 553 (L): CA 57.950 57.950 58.021 -0.071 RESID 553 (L): CB 40.700 40.700 41.273 -0.573 RESID 553 (L): H 8.330 8.330 7.739 0.591 RESID 554 (Q): N 118.590 118.590 117.470 1.120 RESID 554 (Q): HA 3.920 3.920 3.936 -0.016 RESID 554 (Q): C 178.560 178.560 178.987 -0.427 RESID 554 (Q): CA 58.660 58.660 58.825 -0.165 RESID 554 (Q): CB 28.060 28.060 28.060 0.000 RESID 554 (Q): H 7.800 7.800 7.814 -0.014 RESID 555 (Q): N 119.520 119.520 118.341 1.179 RESID 555 (Q): HA 3.930 3.930 4.072 -0.142 RESID 555 (Q): C 178.400 178.400 178.368 0.032 RESID 555 (Q): CA 58.530 58.530 58.368 0.161 RESID 555 (Q): CB 28.790 28.790 28.245 0.545 RESID 555 (Q): H 7.990 7.990 8.080 -0.090 RESID 556 (A): N 120.730 120.730 121.780 -1.050 RESID 556 (A): HA 4.110 4.110 4.372 -0.262 RESID 556 (A): C 178.310 178.310 179.932 -1.622 RESID 556 (A): CA 53.500 53.500 54.785 -1.285 RESID 556 (A): CB 18.370 18.370 18.341 0.029 RESID 556 (A): H 8.310 8.310 7.978 0.332 RESID 557 (Q): N 115.600 115.600 117.569 -1.969 RESID 557 (Q): HA 3.960 3.960 4.002 -0.042 RESID 557 (Q): C 177.260 177.260 178.737 -1.477 RESID 557 (Q): CA 57.920 57.920 58.317 -0.397 RESID 557 (Q): CB 28.480 28.480 28.632 -0.152 RESID 557 (Q): H 7.530 7.530 7.746 -0.216 RESID 558 (Q): N 115.310 115.310 117.002 -1.692 RESID 558 (Q): HA 4.180 4.180 4.137 0.043 RESID 558 (Q): C 176.030 176.030 176.435 -0.405 RESID 558 (Q): CA 56.550 56.550 57.724 -1.174 RESID 558 (Q): CB 29.320 29.320 29.820 -0.500 RESID 558 (Q): H 7.350 7.350 7.642 -0.292 RESID 559 (N): N 114.850 114.850 115.071 -0.221 RESID 559 (N): HA 4.950 4.950 5.094 -0.144 RESID 559 (N): C 172.420 172.420 173.250 -0.830 RESID 559 (N): CA 50.430 50.430 51.544 -1.114 RESID 559 (N): CB 38.880 38.880 41.242 -2.362 RESID 559 (N): H 7.900 7.900 8.100 -0.200 RESID 560 (P): HA 4.330 4.330 4.625 -0.295 RESID 560 (P): CA 65.000 65.000 64.662 0.338 RESID 560 (P): CB 31.680 31.680 32.206 -0.526 RESID 561 (A): N 119.920 119.920 120.391 -0.471 RESID 561 (A): HA 4.130 4.130 4.191 -0.060 RESID 561 (A): C 179.510 179.510 179.017 0.493 RESID 561 (A): CA 54.050 54.050 54.234 -0.185 RESID 561 (A): CB 18.050 18.050 18.219 -0.169 RESID 561 (A): H 7.850 7.850 7.698 0.152 RESID 562 (A): N 120.790 120.790 121.956 -1.166 RESID 562 (A): HA 4.020 4.020 4.156 -0.136 RESID 562 (A): C 179.570 179.570 179.716 -0.146 RESID 562 (A): CA 54.120 54.120 55.109 -0.989 RESID 562 (A): CB 18.200 18.200 18.488 -0.288 RESID 562 (A): H 7.980 7.980 7.689 0.291 RESID 563 (L): N 116.420 116.420 117.110 -0.690 RESID 563 (L): HA 3.980 3.980 4.397 -0.417 RESID 563 (L): C 178.220 178.220 178.881 -0.661 RESID 563 (L): CA 57.640 57.640 56.675 0.965 RESID 563 (L): CB 41.690 41.690 40.479 1.211 RESID 563 (L): H 7.510 7.510 7.823 -0.313 RESID 564 (Q): N 115.510 115.510 120.381 -4.871 RESID 564 (Q): HA 3.860 3.860 3.983 -0.123 RESID 564 (Q): C 178.300 178.300 178.048 0.252 RESID 564 (Q): CA 58.720 58.720 59.187 -0.467 RESID 564 (Q): CB 28.020 28.020 28.432 -0.412 RESID 564 (Q): H 7.510 7.510 8.097 -0.587 RESID 565 (E): N 117.680 117.680 118.135 -0.455 RESID 565 (E): HA 3.900 3.900 3.957 -0.057 RESID 565 (E): C 179.070 179.070 179.180 -0.110 RESID 565 (E): CA 58.380 58.380 58.974 -0.594 RESID 565 (E): CB 28.990 28.990 29.069 -0.079 RESID 565 (E): H 7.440 7.440 7.869 -0.429 RESID 566 (H): N 118.220 118.220 119.565 -1.345 RESID 566 (H): HA 4.380 4.380 4.373 0.007 RESID 566 (H): C 177.280 177.280 177.832 -0.552 RESID 566 (H): CA 58.860 58.860 59.172 -0.312 RESID 566 (H): CB 31.440 31.440 29.822 1.618 RESID 566 (H): H 7.420 7.420 7.559 -0.139 RESID 567 (M): N 115.200 115.200 118.297 -3.097 RESID 567 (M): HA 3.840 3.840 4.342 -0.502 RESID 567 (M): C 175.260 175.260 177.226 -1.966 RESID 567 (M): CA 57.840 57.840 58.638 -0.798 RESID 567 (M): CB 33.080 33.080 32.834 0.247 RESID 567 (M): H 7.710 7.710 7.918 -0.208 RESID 568 (K): N 116.040 116.040 116.105 -0.065 RESID 568 (K): HA 3.960 3.960 4.078 -0.118 RESID 568 (K): C 176.220 176.220 176.868 -0.648 RESID 568 (K): CA 57.390 57.390 57.364 0.026 RESID 568 (K): CB 32.220 32.220 32.315 -0.095 RESID 568 (K): H 7.140 7.140 7.461 -0.321 RESID 569 (N): N 119.600 119.600 118.090 1.510 RESID 569 (N): HA 5.020 5.020 4.857 0.163 RESID 569 (N): C 173.920 173.920 175.269 -1.349 RESID 569 (N): CA 49.950 49.950 51.610 -1.660 RESID 569 (N): CB 39.000 39.000 39.939 -0.939 RESID 569 (N): H 7.480 7.480 7.451 0.029 RESID 570 (P): HA 4.260 4.260 4.360 -0.100 RESID 570 (P): CA 65.110 65.110 65.688 -0.578 RESID 570 (P): CB 32.270 32.270 32.084 0.187 RESID 571 (E): N 116.870 116.870 118.744 -1.874 RESID 571 (E): HA 4.070 4.070 4.164 -0.094 RESID 571 (E): C 178.830 178.830 178.962 -0.132 RESID 571 (E): CA 58.880 58.880 59.406 -0.526 RESID 571 (E): CB 29.430 29.430 29.497 -0.067 RESID 571 (E): H 7.960 7.960 8.597 -0.637 RESID 572 (V): N 118.290 118.290 119.295 -1.005 RESID 572 (V): HA 3.660 3.660 3.777 -0.117 RESID 572 (V): C 177.620 177.620 177.693 -0.073 RESID 572 (V): CA 65.100 65.100 65.596 -0.496 RESID 572 (V): CB 32.210 32.210 31.882 0.328 RESID 572 (V): H 7.330 7.330 7.764 -0.434 RESID 573 (F): N 121.090 121.090 121.853 -0.763 RESID 573 (F): HA 3.890 3.890 4.006 -0.116 RESID 573 (F): C 176.760 176.760 176.968 -0.208 RESID 573 (F): CA 62.230 62.230 62.015 0.215 RESID 573 (F): CB 38.620 38.620 38.873 -0.253 RESID 573 (F): H 8.700 8.700 8.490 0.210 RESID 574 (K): N 116.910 116.910 119.571 -2.661 RESID 574 (K): HA 3.790 3.790 3.798 -0.008 RESID 574 (K): C 178.980 178.980 178.827 0.153 RESID 574 (K): CA 59.480 59.480 59.684 -0.204 RESID 574 (K): CB 32.200 32.200 32.464 -0.264 RESID 574 (K): H 7.800 7.800 7.828 -0.028 RESID 575 (K): N 119.120 119.120 119.113 0.007 RESID 575 (K): HA 3.910 3.910 4.008 -0.098 RESID 575 (K): C 178.520 178.520 179.203 -0.683 RESID 575 (K): CA 59.950 59.950 59.447 0.503 RESID 575 (K): CB 33.060 33.060 32.422 0.638 RESID 575 (K): H 7.170 7.170 7.303 -0.133 RESID 576 (I): N 119.180 119.180 119.146 0.034 RESID 576 (I): HA 3.320 3.320 3.757 -0.437 RESID 576 (I): C 177.820 177.820 178.511 -0.691 RESID 576 (I): CA 64.530 64.530 63.950 0.580 RESID 576 (I): CB 36.250 36.250 36.996 -0.746 RESID 576 (I): H 8.300 8.300 8.513 -0.213 RESID 577 (Q): N 118.000 118.000 118.172 -0.172 RESID 577 (Q): HA 3.670 3.670 3.783 -0.113 RESID 577 (Q): C 179.250 179.250 178.316 0.934 RESID 577 (Q): CA 59.120 59.120 59.336 -0.216 RESID 577 (Q): CB 27.840 27.840 28.194 -0.354 RESID 577 (Q): H 8.180 8.180 7.787 0.393 RESID 578 (T): N 118.670 118.670 117.328 1.342 RESID 578 (T): HA 3.760 3.760 3.936 -0.176 RESID 578 (T): C 176.060 176.060 176.421 -0.361 RESID 578 (T): CA 66.890 66.890 67.517 -0.627 RESID 578 (T): CB 68.030 68.030 68.424 -0.394 RESID 578 (T): H 7.780 7.780 7.586 0.194 RESID 579 (L): N 120.680 120.680 120.504 0.176 RESID 579 (L): HA 3.850 3.850 4.027 -0.177 RESID 579 (L): C 179.590 179.590 178.456 1.134 RESID 579 (L): CA 57.650 57.650 57.678 -0.028 RESID 579 (L): CB 40.980 40.980 41.376 -0.396 RESID 579 (L): H 7.620 7.620 7.351 0.269 RESID 580 (I): N 122.880 122.880 120.787 2.093 RESID 580 (I): HA 4.030 4.030 3.909 0.121 RESID 580 (I): C 180.260 180.260 179.154 1.106 RESID 580 (I): CA 64.730 64.730 64.973 -0.243 RESID 580 (I): CB 38.310 38.310 37.721 0.589 RESID 580 (I): H 8.540 8.540 7.435 1.105 RESID 581 (A): N 124.510 124.510 122.901 1.609 RESID 581 (A): HA 3.970 3.970 4.037 -0.067 RESID 581 (A): C 179.000 179.000 178.821 0.179 RESID 581 (A): CA 54.840 54.840 54.787 0.053 RESID 581 (A): CB 17.500 17.500 18.337 -0.837 RESID 581 (A): H 8.120 8.120 8.224 -0.104 RESID 582 (A): N 116.250 116.250 118.594 -2.344 RESID 582 (A): HA 4.140 4.140 4.263 -0.123 RESID 582 (A): C 177.040 177.040 177.728 -0.688 RESID 582 (A): CA 52.180 52.180 51.870 0.310 RESID 582 (A): CB 19.860 19.860 18.920 0.940 RESID 582 (A): H 7.470 7.470 7.511 -0.041 RESID 583 (G): N 104.540 104.540 106.321 -1.781 RESID 583 (G): C 174.180 174.180 174.842 -0.662 RESID 583 (G): CA 44.790 44.790 45.770 -0.980 RESID 583 (G): H 7.600 7.600 7.722 -0.122 RESID 584 (I): N 118.630 118.630 119.164 -0.534 RESID 584 (I): HA 3.760 3.760 3.932 -0.172 RESID 584 (I): C 175.660 175.660 176.288 -0.628 RESID 584 (I): CA 61.550 61.550 63.188 -1.637 RESID 584 (I): CB 37.610 37.610 38.695 -1.085 RESID 584 (I): H 7.590 7.590 7.841 -0.251 RESID 585 (I): N 116.360 116.360 119.909 -3.549 RESID 585 (I): HA 4.170 4.170 4.133 0.037 RESID 585 (I): C 174.370 174.370 175.232 -0.862 RESID 585 (I): CA 59.480 59.480 61.037 -1.557 RESID 585 (I): CB 39.630 39.630 38.275 1.355 RESID 585 (I): H 6.490 6.490 7.497 -1.007 RESID 586 (R): N 125.450 125.450 126.024 -0.574 RESID 586 (R): HA 4.380 4.380 4.649 -0.269 RESID 586 (R): C 175.720 175.720 176.085 -0.365 RESID 586 (R): CA 54.920 54.920 55.257 -0.337 RESID 586 (R): CB 31.320 31.320 31.294 0.026 RESID 586 (R): H 8.500 8.500 8.601 -0.101 RESID 587 (T): N 113.710 113.710 113.062 0.648 RESID 587 (T): HA 4.300 4.300 4.797 -0.497 RESID 587 (T): C 174.760 174.760 174.496 0.264 RESID 587 (T): CA 61.300 61.300 61.319 -0.019 RESID 587 (T): CB 69.720 69.720 70.347 -0.627 RESID 587 (T): H 8.250 8.250 8.209 0.041 RESID 588 (G): N 110.720 110.720 109.151 1.569 RESID 588 (G): C 172.820 172.820 172.628 0.192 RESID 588 (G): CA 45.160 45.160 44.272 0.888 RESID 588 (G): H 8.230 8.230 8.825 -0.595 N HA C CA CB H RESID 521 (G): -0.511 ----- 0.836 0.072 ----- 0.115 RESID 522 (T): 1.090 -0.516 1.746 0.287 -1.074 0.274 RESID 523 (S): 0.957 -0.832 0.266 0.675 -1.483 0.182 RESID 524 (N): ----- -0.532 0.297 0.046 -0.142 ----- RESID 525 (E): -0.260 -0.317 1.951 0.815 -1.214 0.034 RESID 526 (T): 5.666 0.359 0.051 -2.147 0.852 0.126 RESID 527 (P): ----- 0.240 ----- 0.190 -0.256 ----- RESID 528 (E): 1.743 -0.274 -0.269 -0.221 -0.113 -0.409 RESID 529 (E): 1.027 -0.350 0.780 -0.116 -0.093 -0.287 RESID 530 (T): 0.968 -0.130 -0.643 -0.886 -0.207 1.025 RESID 531 (Y): 2.226 -0.254 -1.634 0.345 0.780 0.583 RESID 532 (Q): -1.863 -0.238 0.469 -0.098 -0.218 -0.004 RESID 533 (R): -1.978 -0.107 0.037 0.119 -0.407 -0.057 RESID 534 (A): 1.552 -0.160 -1.110 -0.095 0.441 0.317 RESID 535 (M): -4.600 -0.217 -0.397 -2.188 -1.506 -0.530 RESID 536 (K): -0.782 -0.172 0.298 -0.411 -0.110 -0.134 RESID 537 (D): 1.450 -0.118 -0.566 -0.019 0.612 -0.108 RESID 538 (P): ----- -0.099 ----- -0.268 0.050 ----- RESID 539 (E): 1.070 -0.062 0.147 -0.356 0.243 -0.152 RESID 540 (V): 0.244 -0.362 0.165 -0.792 -0.172 -0.280 RESID 541 (A): -0.407 -0.169 0.631 0.294 -0.312 0.859 RESID 542 (A): -4.192 -0.174 1.731 0.050 -0.352 -0.229 RESID 543 (I): 1.639 -0.103 -1.044 0.552 0.055 -0.065 RESID 544 (M): -3.616 0.044 -0.167 -2.924 -1.917 0.184 RESID 545 (Q): -0.456 -0.233 -0.339 -0.614 -0.457 -0.087 RESID 546 (D): 4.241 -0.300 0.418 0.635 -0.739 -0.610 RESID 547 (P): ----- -0.216 ----- 0.874 -0.261 ----- RESID 548 (V): -0.030 -0.096 1.090 -0.949 -0.073 0.074 RESID 549 (M): 1.010 0.346 0.510 -3.687 -3.387 -0.653 RESID 550 (Q): -0.902 -0.166 0.512 0.394 -0.623 -0.007 RESID 551 (S): -0.974 0.014 0.208 -0.367 -0.438 -0.066 RESID 552 (I): 1.493 -0.171 -0.010 0.601 0.235 0.161 RESID 553 (L): -0.098 -0.072 0.103 -0.071 -0.573 0.591 RESID 554 (Q): 1.120 -0.016 -0.427 -0.165 0.000 -0.014 RESID 555 (Q): 1.179 -0.142 0.032 0.161 0.545 -0.090 RESID 556 (A): -1.050 -0.262 -1.622 -1.285 0.029 0.332 RESID 557 (Q): -1.969 -0.042 -1.477 -0.397 -0.152 -0.216 RESID 558 (Q): -1.692 0.043 -0.405 -1.174 -0.500 -0.292 RESID 559 (N): -0.221 -0.144 -0.830 -1.114 -2.362 -0.200 RESID 560 (P): ----- -0.295 ----- 0.338 -0.526 ----- RESID 561 (A): -0.471 -0.060 0.493 -0.185 -0.169 0.152 RESID 562 (A): -1.166 -0.136 -0.146 -0.989 -0.288 0.291 RESID 563 (L): -0.690 -0.417 -0.661 0.965 1.211 -0.313 RESID 564 (Q): -4.871 -0.123 0.252 -0.467 -0.412 -0.587 RESID 565 (E): -0.455 -0.057 -0.110 -0.594 -0.079 -0.429 RESID 566 (H): -1.345 0.007 -0.552 -0.312 1.618 -0.139 RESID 567 (M): -3.097 -0.502 -1.966 -0.798 0.247 -0.208 RESID 568 (K): -0.065 -0.118 -0.648 0.026 -0.095 -0.321 RESID 569 (N): 1.510 0.163 -1.349 -1.660 -0.939 0.029 RESID 570 (P): ----- -0.100 ----- -0.578 0.187 ----- RESID 571 (E): -1.874 -0.094 -0.132 -0.526 -0.067 -0.637 RESID 572 (V): -1.005 -0.117 -0.073 -0.496 0.328 -0.434 RESID 573 (F): -0.763 -0.116 -0.208 0.215 -0.253 0.210 RESID 574 (K): -2.661 -0.008 0.153 -0.204 -0.264 -0.028 RESID 575 (K): 0.007 -0.098 -0.683 0.503 0.638 -0.133 RESID 576 (I): 0.034 -0.437 -0.691 0.580 -0.746 -0.213 RESID 577 (Q): -0.172 -0.113 0.934 -0.216 -0.354 0.393 RESID 578 (T): 1.342 -0.176 -0.361 -0.627 -0.394 0.194 RESID 579 (L): 0.176 -0.177 1.134 -0.028 -0.396 0.269 RESID 580 (I): 2.093 0.121 1.106 -0.243 0.589 1.105 RESID 581 (A): 1.609 -0.067 0.179 0.053 -0.837 -0.104 RESID 582 (A): -2.344 -0.123 -0.688 0.310 0.940 -0.041 RESID 583 (G): -1.781 ----- -0.662 -0.980 ----- -0.122 RESID 584 (I): -0.534 -0.172 -0.628 -1.637 -1.085 -0.251 RESID 585 (I): -3.549 0.037 -0.862 -1.557 1.355 -1.007 RESID 586 (R): -0.574 -0.269 -0.365 -0.337 0.026 -0.101 RESID 587 (T): 0.648 -0.497 0.264 -0.019 -0.627 0.041 RESID 588 (G): 1.569 ----- 0.192 0.888 ----- -0.595 DATA CS_STAT_INFO N RMS: 1.935 ppm Count: 62 Average Difference: 0.248 +/- 1.935 ppm DATA CS_STAT_INFO HA RMS: 0.256 ppm Count: 72 Average Difference: 0.144 +/- 0.214 ppm DATA CS_STAT_INFO C RMS: 0.797 ppm Count: 63 Average Difference: 0.075 +/- 0.800 ppm DATA CS_STAT_INFO CA RMS: 0.917 ppm Count: 69 Average Difference: 0.333 +/- 0.860 ppm DATA CS_STAT_INFO CB RMS: 0.830 ppm Count: 66 Average Difference: 0.240 +/- 0.800 ppm DATA CS_STAT_INFO HN RMS: 0.384 ppm Count: 62 Average Difference: 0.042 +/- 0.385 ppm ############################################################################ For conformer 21: Atom Original Corrected SPARTA Difference RESID 520 (P): HA 4.230 4.230 4.451 -0.221 RESID 520 (P): CA 63.250 63.250 62.831 0.419 RESID 520 (P): CB 31.960 31.960 32.249 -0.289 RESID 521 (G): N 109.400 109.400 112.208 -2.808 RESID 521 (G): C 174.300 174.300 174.630 -0.330 RESID 521 (G): CA 45.180 45.180 45.307 -0.127 RESID 521 (G): H 8.490 8.490 8.975 -0.485 RESID 522 (T): N 112.480 112.480 115.513 -3.033 RESID 522 (T): HA 4.300 4.300 4.532 -0.232 RESID 522 (T): C 174.690 174.690 174.672 0.018 RESID 522 (T): CA 61.240 61.240 61.545 -0.305 RESID 522 (T): CB 69.960 69.960 70.489 -0.529 RESID 522 (T): H 7.860 7.860 8.081 -0.221 RESID 523 (S): N 117.450 117.450 115.303 2.147 RESID 523 (S): HA 3.890 3.890 4.116 -0.226 RESID 523 (S): C 173.320 173.320 173.179 0.141 RESID 523 (S): CA 58.460 58.460 58.724 -0.264 RESID 523 (S): CB 63.690 63.690 63.747 -0.057 RESID 523 (S): H 8.300 8.300 8.347 -0.047 RESID 524 (N): HA 4.350 4.350 4.823 -0.473 RESID 524 (N): C 174.670 174.670 174.675 -0.005 RESID 524 (N): CA 53.060 53.060 53.216 -0.156 RESID 524 (N): CB 38.710 38.710 39.496 -0.786 RESID 525 (E): N 120.970 120.970 125.217 -4.247 RESID 525 (E): HA 4.340 4.340 4.727 -0.387 RESID 525 (E): C 176.900 176.900 175.018 1.882 RESID 525 (E): CA 56.040 56.040 55.234 0.806 RESID 525 (E): CB 31.070 31.070 33.238 -2.168 RESID 525 (E): H 7.970 7.970 8.530 -0.560 RESID 526 (T): N 116.960 116.960 112.663 4.297 RESID 526 (T): HA 4.540 4.540 4.146 0.394 RESID 526 (T): C 173.410 173.410 173.849 -0.439 RESID 526 (T): CA 60.080 60.080 62.285 -2.204 RESID 526 (T): CB 68.500 68.500 67.916 0.584 RESID 526 (T): H 8.630 8.630 8.342 0.288 RESID 527 (P): HA 4.190 4.190 4.185 0.005 RESID 527 (P): CA 65.110 65.110 65.276 -0.166 RESID 527 (P): CB 31.580 31.580 31.889 -0.309 RESID 528 (E): N 118.610 118.610 116.965 1.645 RESID 528 (E): HA 3.980 3.980 4.060 -0.080 RESID 528 (E): C 178.550 178.550 178.854 -0.304 RESID 528 (E): CA 59.580 59.580 59.663 -0.082 RESID 528 (E): CB 28.990 28.990 29.066 -0.076 RESID 528 (E): H 8.550 8.550 8.959 -0.409 RESID 529 (E): N 121.090 121.090 119.625 1.465 RESID 529 (E): HA 3.930 3.930 4.097 -0.167 RESID 529 (E): C 179.470 179.470 178.876 0.594 RESID 529 (E): CA 58.950 58.950 59.382 -0.432 RESID 529 (E): CB 29.480 29.480 29.604 -0.124 RESID 529 (E): H 7.870 7.870 8.252 -0.382 RESID 530 (T): N 118.050 118.050 116.679 1.371 RESID 530 (T): HA 3.750 3.750 3.992 -0.242 RESID 530 (T): C 175.770 175.770 176.215 -0.445 RESID 530 (T): CA 66.320 66.320 67.657 -1.337 RESID 530 (T): CB 68.430 68.430 68.838 -0.408 RESID 530 (T): H 8.390 8.390 7.506 0.884 RESID 531 (Y): N 122.280 122.280 122.886 -0.606 RESID 531 (Y): HA 3.820 3.820 4.012 -0.192 RESID 531 (Y): C 176.420 176.420 177.705 -1.285 RESID 531 (Y): CA 61.440 61.440 62.291 -0.851 RESID 531 (Y): CB 38.110 38.110 38.292 -0.182 RESID 531 (Y): H 8.050 8.050 7.969 0.081 RESID 532 (Q): N 116.250 116.250 117.683 -1.433 RESID 532 (Q): HA 3.690 3.690 3.884 -0.194 RESID 532 (Q): C 178.800 178.800 178.330 0.470 RESID 532 (Q): CA 58.620 58.620 59.119 -0.499 RESID 532 (Q): CB 28.060 28.060 28.499 -0.439 RESID 532 (Q): H 8.010 8.010 7.928 0.082 RESID 533 (R): N 118.730 118.730 119.734 -1.004 RESID 533 (R): HA 3.920 3.920 3.985 -0.065 RESID 533 (R): C 179.030 179.030 178.864 0.166 RESID 533 (R): CA 59.140 59.140 59.108 0.032 RESID 533 (R): CB 29.800 29.800 30.200 -0.400 RESID 533 (R): H 7.800 7.800 7.840 -0.040 RESID 534 (A): N 123.500 123.500 121.732 1.768 RESID 534 (A): HA 3.960 3.960 3.952 0.008 RESID 534 (A): C 178.860 178.860 179.697 -0.837 RESID 534 (A): CA 54.670 54.670 54.825 -0.155 RESID 534 (A): CB 18.730 18.730 18.354 0.376 RESID 534 (A): H 8.210 8.210 7.821 0.389 RESID 535 (M): N 111.910 111.910 115.003 -3.093 RESID 535 (M): HA 4.020 4.020 4.021 -0.001 RESID 535 (M): C 176.890 176.890 177.349 -0.459 RESID 535 (M): CA 55.200 55.200 57.057 -1.857 RESID 535 (M): CB 31.110 31.110 31.602 -0.492 RESID 535 (M): H 7.480 7.480 7.833 -0.353 RESID 536 (K): N 116.840 116.840 116.730 0.110 RESID 536 (K): HA 3.990 3.990 4.135 -0.145 RESID 536 (K): C 176.690 176.690 176.601 0.089 RESID 536 (K): CA 56.590 56.590 57.013 -0.423 RESID 536 (K): CB 32.340 32.340 32.495 -0.155 RESID 536 (K): H 7.180 7.180 7.205 -0.025 RESID 537 (D): N 122.680 122.680 120.952 1.728 RESID 537 (D): HA 4.800 4.800 4.856 -0.056 RESID 537 (D): C 174.720 174.720 175.508 -0.788 RESID 537 (D): CA 51.090 51.090 50.761 0.329 RESID 537 (D): CB 41.970 41.970 41.385 0.585 RESID 537 (D): H 7.530 7.530 7.645 -0.115 RESID 538 (P): HA 4.140 4.140 4.201 -0.061 RESID 538 (P): CA 64.750 64.750 65.044 -0.295 RESID 538 (P): CB 32.120 32.120 32.226 -0.106 RESID 539 (E): N 118.590 118.590 118.255 0.335 RESID 539 (E): HA 4.010 4.010 4.040 -0.030 RESID 539 (E): C 179.010 179.010 179.051 -0.041 RESID 539 (E): CA 58.850 58.850 59.058 -0.208 RESID 539 (E): CB 29.340 29.340 29.218 0.122 RESID 539 (E): H 8.200 8.200 7.928 0.272 RESID 540 (V): N 120.690 120.690 120.366 0.324 RESID 540 (V): HA 3.230 3.230 3.548 -0.318 RESID 540 (V): C 177.740 177.740 177.458 0.282 RESID 540 (V): CA 66.090 66.090 66.959 -0.869 RESID 540 (V): CB 31.350 31.350 31.497 -0.147 RESID 540 (V): H 7.350 7.350 7.502 -0.152 RESID 541 (A): N 121.460 121.460 122.275 -0.815 RESID 541 (A): HA 3.770 3.770 3.910 -0.140 RESID 541 (A): C 179.660 179.660 179.111 0.549 RESID 541 (A): CA 55.390 55.390 54.974 0.416 RESID 541 (A): CB 17.710 17.710 18.226 -0.516 RESID 541 (A): H 8.430 8.430 7.464 0.966 RESID 542 (A): N 117.000 117.000 120.812 -3.812 RESID 542 (A): HA 3.940 3.940 4.050 -0.110 RESID 542 (A): C 180.880 180.880 179.408 1.472 RESID 542 (A): CA 54.700 54.700 54.837 -0.137 RESID 542 (A): CB 17.950 17.950 18.285 -0.334 RESID 542 (A): H 7.380 7.380 7.481 -0.101 RESID 543 (I): N 119.750 119.750 117.978 1.772 RESID 543 (I): HA 3.690 3.690 3.742 -0.052 RESID 543 (I): C 177.450 177.450 178.383 -0.933 RESID 543 (I): CA 64.960 64.960 64.653 0.307 RESID 543 (I): CB 38.280 38.280 38.192 0.088 RESID 543 (I): H 7.380 7.380 7.342 0.038 RESID 544 (M): N 113.830 113.830 116.633 -2.803 RESID 544 (M): HA 4.140 4.140 4.166 -0.026 RESID 544 (M): C 177.680 177.680 177.874 -0.194 RESID 544 (M): CA 55.660 55.660 57.810 -2.150 RESID 544 (M): CB 30.690 30.690 32.216 -1.526 RESID 544 (M): H 7.870 7.870 7.930 -0.060 RESID 545 (Q): N 115.210 115.210 117.488 -2.278 RESID 545 (Q): HA 4.080 4.080 4.174 -0.094 RESID 545 (Q): C 175.170 175.170 176.112 -0.942 RESID 545 (Q): CA 55.440 55.440 57.162 -1.722 RESID 545 (Q): CB 28.990 28.990 28.835 0.155 RESID 545 (Q): H 7.340 7.340 7.696 -0.356 RESID 546 (D): N 123.270 123.270 117.375 5.895 RESID 546 (D): HA 4.720 4.720 4.442 0.278 RESID 546 (D): C 175.220 175.220 174.524 0.696 RESID 546 (D): CA 51.340 51.340 57.134 -5.794 RESID 546 (D): CB 42.380 42.380 38.772 3.608 RESID 546 (D): H 7.320 7.320 8.295 -0.975 RESID 547 (P): HA 4.120 4.120 4.191 -0.071 RESID 547 (P): CA 64.920 64.920 65.897 -0.977 RESID 547 (P): CB 32.260 32.260 31.676 0.584 RESID 548 (V): N 119.870 119.870 118.258 1.612 RESID 548 (V): HA 3.580 3.580 3.713 -0.133 RESID 548 (V): C 179.010 179.010 178.274 0.736 RESID 548 (V): CA 66.000 66.000 66.599 -0.599 RESID 548 (V): CB 31.110 31.110 31.153 -0.043 RESID 548 (V): H 8.000 8.000 8.006 -0.006 RESID 549 (M): N 118.270 118.270 118.055 0.215 RESID 549 (M): HA 4.340 4.340 4.012 0.328 RESID 549 (M): C 178.830 178.830 178.285 0.545 RESID 549 (M): CA 55.140 55.140 59.096 -3.956 RESID 549 (M): CB 28.840 28.840 32.126 -3.286 RESID 549 (M): H 7.250 7.250 7.649 -0.399 RESID 550 (Q): N 118.190 118.190 119.841 -1.651 RESID 550 (Q): HA 3.740 3.740 3.935 -0.195 RESID 550 (Q): C 178.840 178.840 178.211 0.629 RESID 550 (Q): CA 59.420 59.420 59.431 -0.011 RESID 550 (Q): CB 27.660 27.660 28.597 -0.937 RESID 550 (Q): H 8.310 8.310 7.832 0.478 RESID 551 (S): N 114.010 114.010 115.335 -1.325 RESID 551 (S): HA 4.140 4.140 4.213 -0.073 RESID 551 (S): C 176.840 176.840 176.854 -0.014 RESID 551 (S): CA 61.330 61.330 61.967 -0.637 RESID 551 (S): CB 62.450 62.450 62.974 -0.523 RESID 551 (S): H 7.570 7.570 7.551 0.019 RESID 552 (I): N 123.490 123.490 122.181 1.309 RESID 552 (I): HA 3.280 3.280 3.777 -0.497 RESID 552 (I): C 177.630 177.630 178.403 -0.773 RESID 552 (I): CA 65.680 65.680 65.194 0.486 RESID 552 (I): CB 37.720 37.720 37.737 -0.017 RESID 552 (I): H 7.600 7.600 7.523 0.077 RESID 553 (L): N 119.520 119.520 119.731 -0.211 RESID 553 (L): HA 3.750 3.750 3.834 -0.084 RESID 553 (L): C 179.440 179.440 178.919 0.521 RESID 553 (L): CA 57.950 57.950 58.338 -0.388 RESID 553 (L): CB 40.700 40.700 41.260 -0.560 RESID 553 (L): H 8.330 8.330 8.016 0.314 RESID 554 (Q): N 118.590 118.590 118.321 0.269 RESID 554 (Q): HA 3.920 3.920 3.862 0.058 RESID 554 (Q): C 178.560 178.560 178.541 0.019 RESID 554 (Q): CA 58.660 58.660 59.259 -0.599 RESID 554 (Q): CB 28.060 28.060 28.568 -0.508 RESID 554 (Q): H 7.800 7.800 7.846 -0.046 RESID 555 (Q): N 119.520 119.520 118.722 0.798 RESID 555 (Q): HA 3.930 3.930 4.014 -0.084 RESID 555 (Q): C 178.400 178.400 178.610 -0.210 RESID 555 (Q): CA 58.530 58.530 58.547 -0.017 RESID 555 (Q): CB 28.790 28.790 28.689 0.101 RESID 555 (Q): H 7.990 7.990 7.896 0.094 RESID 556 (A): N 120.730 120.730 121.055 -0.325 RESID 556 (A): HA 4.110 4.110 4.302 -0.192 RESID 556 (A): C 178.310 178.310 179.934 -1.624 RESID 556 (A): CA 53.500 53.500 54.796 -1.296 RESID 556 (A): CB 18.370 18.370 18.346 0.024 RESID 556 (A): H 8.310 8.310 8.224 0.086 RESID 557 (Q): N 115.600 115.600 118.133 -2.533 RESID 557 (Q): HA 3.960 3.960 4.074 -0.114 RESID 557 (Q): C 177.260 177.260 178.462 -1.202 RESID 557 (Q): CA 57.920 57.920 58.139 -0.219 RESID 557 (Q): CB 28.480 28.480 28.314 0.166 RESID 557 (Q): H 7.530 7.530 7.733 -0.203 RESID 558 (Q): N 115.310 115.310 116.600 -1.290 RESID 558 (Q): HA 4.180 4.180 4.231 -0.051 RESID 558 (Q): C 176.030 176.030 176.125 -0.095 RESID 558 (Q): CA 56.550 56.550 57.287 -0.737 RESID 558 (Q): CB 29.320 29.320 29.865 -0.545 RESID 558 (Q): H 7.350 7.350 7.635 -0.285 RESID 559 (N): N 114.850 114.850 115.798 -0.948 RESID 559 (N): HA 4.950 4.950 5.080 -0.130 RESID 559 (N): C 172.420 172.420 173.306 -0.886 RESID 559 (N): CA 50.430 50.430 51.021 -0.591 RESID 559 (N): CB 38.880 38.880 40.576 -1.696 RESID 559 (N): H 7.900 7.900 7.925 -0.025 RESID 560 (P): HA 4.330 4.330 4.467 -0.137 RESID 560 (P): CA 65.000 65.000 65.148 -0.148 RESID 560 (P): CB 31.680 31.680 32.005 -0.325 RESID 561 (A): N 119.920 119.920 120.536 -0.616 RESID 561 (A): HA 4.130 4.130 4.156 -0.026 RESID 561 (A): C 179.510 179.510 179.204 0.306 RESID 561 (A): CA 54.050 54.050 53.953 0.097 RESID 561 (A): CB 18.050 18.050 18.031 0.019 RESID 561 (A): H 7.850 7.850 7.982 -0.132 RESID 562 (A): N 120.790 120.790 121.291 -0.501 RESID 562 (A): HA 4.020 4.020 3.928 0.092 RESID 562 (A): C 179.570 179.570 179.221 0.349 RESID 562 (A): CA 54.120 54.120 55.249 -1.129 RESID 562 (A): CB 18.200 18.200 18.631 -0.431 RESID 562 (A): H 7.980 7.980 8.074 -0.094 RESID 563 (L): N 116.420 116.420 115.948 0.472 RESID 563 (L): HA 3.980 3.980 4.438 -0.458 RESID 563 (L): C 178.220 178.220 178.880 -0.660 RESID 563 (L): CA 57.640 57.640 57.120 0.520 RESID 563 (L): CB 41.690 41.690 41.041 0.649 RESID 563 (L): H 7.510 7.510 7.497 0.013 RESID 564 (Q): N 115.510 115.510 120.692 -5.182 RESID 564 (Q): HA 3.860 3.860 3.954 -0.094 RESID 564 (Q): C 178.300 178.300 177.977 0.323 RESID 564 (Q): CA 58.720 58.720 59.300 -0.580 RESID 564 (Q): CB 28.020 28.020 28.517 -0.497 RESID 564 (Q): H 7.510 7.510 7.676 -0.166 RESID 565 (E): N 117.680 117.680 118.253 -0.573 RESID 565 (E): HA 3.900 3.900 3.947 -0.047 RESID 565 (E): C 179.070 179.070 179.034 0.036 RESID 565 (E): CA 58.380 58.380 59.020 -0.640 RESID 565 (E): CB 28.990 28.990 28.931 0.059 RESID 565 (E): H 7.440 7.440 7.890 -0.450 RESID 566 (H): N 118.220 118.220 119.325 -1.105 RESID 566 (H): HA 4.380 4.380 4.289 0.091 RESID 566 (H): C 177.280 177.280 176.851 0.429 RESID 566 (H): CA 58.860 58.860 58.656 0.204 RESID 566 (H): CB 31.440 31.440 29.805 1.635 RESID 566 (H): H 7.420 7.420 7.575 -0.155 RESID 567 (M): N 115.200 115.200 117.418 -2.218 RESID 567 (M): HA 3.840 3.840 4.310 -0.470 RESID 567 (M): C 175.260 175.260 177.900 -2.640 RESID 567 (M): CA 57.840 57.840 58.491 -0.651 RESID 567 (M): CB 33.080 33.080 32.715 0.365 RESID 567 (M): H 7.710 7.710 7.839 -0.129 RESID 568 (K): N 116.040 116.040 116.575 -0.535 RESID 568 (K): HA 3.960 3.960 4.039 -0.079 RESID 568 (K): C 176.220 176.220 177.261 -1.041 RESID 568 (K): CA 57.390 57.390 57.632 -0.242 RESID 568 (K): CB 32.220 32.220 32.616 -0.396 RESID 568 (K): H 7.140 7.140 7.573 -0.433 RESID 569 (N): N 119.600 119.600 119.242 0.358 RESID 569 (N): HA 5.020 5.020 4.743 0.277 RESID 569 (N): C 173.920 173.920 175.043 -1.123 RESID 569 (N): CA 49.950 49.950 51.972 -2.022 RESID 569 (N): CB 39.000 39.000 39.709 -0.709 RESID 569 (N): H 7.480 7.480 7.868 -0.388 RESID 570 (P): HA 4.260 4.260 4.272 -0.012 RESID 570 (P): CA 65.110 65.110 65.947 -0.837 RESID 570 (P): CB 32.270 32.270 32.090 0.180 RESID 571 (E): N 116.870 116.870 119.164 -2.294 RESID 571 (E): HA 4.070 4.070 4.162 -0.092 RESID 571 (E): C 178.830 178.830 179.015 -0.185 RESID 571 (E): CA 58.880 58.880 59.633 -0.753 RESID 571 (E): CB 29.430 29.430 29.459 -0.029 RESID 571 (E): H 7.960 7.960 8.729 -0.769 RESID 572 (V): N 118.290 118.290 119.328 -1.038 RESID 572 (V): HA 3.660 3.660 3.822 -0.162 RESID 572 (V): C 177.620 177.620 178.084 -0.464 RESID 572 (V): CA 65.100 65.100 66.017 -0.917 RESID 572 (V): CB 32.210 32.210 31.152 1.058 RESID 572 (V): H 7.330 7.330 7.907 -0.577 RESID 573 (F): N 121.090 121.090 122.215 -1.125 RESID 573 (F): HA 3.890 3.890 4.143 -0.253 RESID 573 (F): C 176.760 176.760 176.975 -0.215 RESID 573 (F): CA 62.230 62.230 61.975 0.255 RESID 573 (F): CB 38.620 38.620 38.775 -0.155 RESID 573 (F): H 8.700 8.700 9.014 -0.314 RESID 574 (K): N 116.910 116.910 118.878 -1.968 RESID 574 (K): HA 3.790 3.790 3.694 0.096 RESID 574 (K): C 178.980 178.980 179.123 -0.143 RESID 574 (K): CA 59.480 59.480 59.425 0.055 RESID 574 (K): CB 32.200 32.200 32.250 -0.050 RESID 574 (K): H 7.800 7.800 7.864 -0.064 RESID 575 (K): N 119.120 119.120 119.959 -0.839 RESID 575 (K): HA 3.910 3.910 3.979 -0.069 RESID 575 (K): C 178.520 178.520 178.965 -0.445 RESID 575 (K): CA 59.950 59.950 59.481 0.469 RESID 575 (K): CB 33.060 33.060 32.387 0.673 RESID 575 (K): H 7.170 7.170 7.299 -0.129 RESID 576 (I): N 119.180 119.180 119.350 -0.170 RESID 576 (I): HA 3.320 3.320 3.639 -0.319 RESID 576 (I): C 177.820 177.820 178.278 -0.458 RESID 576 (I): CA 64.530 64.530 64.346 0.184 RESID 576 (I): CB 36.250 36.250 37.004 -0.754 RESID 576 (I): H 8.300 8.300 8.517 -0.217 RESID 577 (Q): N 118.000 118.000 118.226 -0.226 RESID 577 (Q): HA 3.670 3.670 3.857 -0.187 RESID 577 (Q): C 179.250 179.250 178.636 0.614 RESID 577 (Q): CA 59.120 59.120 59.020 0.100 RESID 577 (Q): CB 27.840 27.840 28.309 -0.469 RESID 577 (Q): H 8.180 8.180 7.832 0.348 RESID 578 (T): N 118.670 118.670 117.008 1.662 RESID 578 (T): HA 3.760 3.760 3.919 -0.159 RESID 578 (T): C 176.060 176.060 176.495 -0.435 RESID 578 (T): CA 66.890 66.890 67.290 -0.399 RESID 578 (T): CB 68.030 68.030 68.571 -0.541 RESID 578 (T): H 7.780 7.780 7.700 0.080 RESID 579 (L): N 120.680 120.680 120.651 0.029 RESID 579 (L): HA 3.850 3.850 3.993 -0.143 RESID 579 (L): C 179.590 179.590 178.817 0.773 RESID 579 (L): CA 57.650 57.650 57.689 -0.039 RESID 579 (L): CB 40.980 40.980 41.240 -0.260 RESID 579 (L): H 7.620 7.620 7.385 0.235 RESID 580 (I): N 122.880 122.880 120.144 2.736 RESID 580 (I): HA 4.030 4.030 3.742 0.288 RESID 580 (I): C 180.260 180.260 179.016 1.244 RESID 580 (I): CA 64.730 64.730 64.984 -0.254 RESID 580 (I): CB 38.310 38.310 37.730 0.580 RESID 580 (I): H 8.540 8.540 7.500 1.040 RESID 581 (A): N 124.510 124.510 122.857 1.653 RESID 581 (A): HA 3.970 3.970 4.065 -0.095 RESID 581 (A): C 179.000 179.000 178.752 0.248 RESID 581 (A): CA 54.840 54.840 54.722 0.118 RESID 581 (A): CB 17.500 17.500 18.365 -0.865 RESID 581 (A): H 8.120 8.120 8.196 -0.076 RESID 582 (A): N 116.250 116.250 118.612 -2.362 RESID 582 (A): HA 4.140 4.140 4.275 -0.135 RESID 582 (A): C 177.040 177.040 177.677 -0.637 RESID 582 (A): CA 52.180 52.180 51.698 0.482 RESID 582 (A): CB 19.860 19.860 18.841 1.019 RESID 582 (A): H 7.470 7.470 7.521 -0.051 RESID 583 (G): N 104.540 104.540 106.516 -1.976 RESID 583 (G): C 174.180 174.180 175.098 -0.918 RESID 583 (G): CA 44.790 44.790 45.862 -1.072 RESID 583 (G): H 7.600 7.600 7.555 0.045 RESID 584 (I): N 118.630 118.630 117.647 0.983 RESID 584 (I): HA 3.760 3.760 4.112 -0.352 RESID 584 (I): C 175.660 175.660 175.661 -0.001 RESID 584 (I): CA 61.550 61.550 62.510 -0.960 RESID 584 (I): CB 37.610 37.610 38.641 -1.031 RESID 584 (I): H 7.590 7.590 7.669 -0.079 RESID 585 (I): N 116.360 116.360 119.662 -3.302 RESID 585 (I): HA 4.170 4.170 4.298 -0.128 RESID 585 (I): C 174.370 174.370 174.815 -0.445 RESID 585 (I): CA 59.480 59.480 60.119 -0.639 RESID 585 (I): CB 39.630 39.630 40.636 -1.006 RESID 585 (I): H 6.490 6.490 7.310 -0.820 RESID 586 (R): N 125.450 125.450 125.745 -0.295 RESID 586 (R): HA 4.380 4.380 4.610 -0.230 RESID 586 (R): C 175.720 175.720 175.871 -0.151 RESID 586 (R): CA 54.920 54.920 56.035 -1.115 RESID 586 (R): CB 31.320 31.320 30.927 0.393 RESID 586 (R): H 8.500 8.500 8.595 -0.095 RESID 587 (T): N 113.710 113.710 115.433 -1.723 RESID 587 (T): HA 4.300 4.300 4.534 -0.234 RESID 587 (T): C 174.760 174.760 175.382 -0.622 RESID 587 (T): CA 61.300 61.300 60.804 0.496 RESID 587 (T): CB 69.720 69.720 70.167 -0.447 RESID 587 (T): H 8.250 8.250 8.526 -0.276 RESID 588 (G): N 110.720 110.720 111.039 -0.319 RESID 588 (G): C 172.820 172.820 174.032 -1.212 RESID 588 (G): CA 45.160 45.160 44.599 0.562 RESID 588 (G): H 8.230 8.230 8.685 -0.455 N HA C CA CB H RESID 521 (G): -2.808 ----- -0.330 -0.127 ----- -0.485 RESID 522 (T): -3.033 -0.232 0.018 -0.305 -0.529 -0.221 RESID 523 (S): 2.147 -0.226 0.141 -0.264 -0.057 -0.047 RESID 524 (N): ----- -0.473 -0.005 -0.156 -0.786 ----- RESID 525 (E): -4.247 -0.387 1.882 0.806 -2.168 -0.560 RESID 526 (T): 4.297 0.394 -0.439 -2.204 0.584 0.288 RESID 527 (P): ----- 0.005 ----- -0.166 -0.309 ----- RESID 528 (E): 1.645 -0.080 -0.304 -0.082 -0.076 -0.409 RESID 529 (E): 1.465 -0.167 0.594 -0.432 -0.124 -0.382 RESID 530 (T): 1.371 -0.242 -0.445 -1.337 -0.408 0.884 RESID 531 (Y): -0.606 -0.192 -1.285 -0.851 -0.182 0.081 RESID 532 (Q): -1.433 -0.194 0.470 -0.499 -0.439 0.082 RESID 533 (R): -1.004 -0.065 0.166 0.032 -0.400 -0.040 RESID 534 (A): 1.768 0.008 -0.837 -0.155 0.376 0.389 RESID 535 (M): -3.093 -0.001 -0.459 -1.857 -0.492 -0.353 RESID 536 (K): 0.110 -0.145 0.089 -0.423 -0.155 -0.025 RESID 537 (D): 1.728 -0.056 -0.788 0.329 0.585 -0.115 RESID 538 (P): ----- -0.061 ----- -0.295 -0.106 ----- RESID 539 (E): 0.335 -0.030 -0.041 -0.208 0.122 0.272 RESID 540 (V): 0.324 -0.318 0.282 -0.869 -0.147 -0.152 RESID 541 (A): -0.815 -0.140 0.549 0.416 -0.516 0.966 RESID 542 (A): -3.812 -0.110 1.472 -0.137 -0.334 -0.101 RESID 543 (I): 1.772 -0.052 -0.933 0.307 0.088 0.038 RESID 544 (M): -2.803 -0.026 -0.194 -2.150 -1.526 -0.060 RESID 545 (Q): -2.278 -0.094 -0.942 -1.722 0.155 -0.356 RESID 546 (D): 5.895 0.278 0.696 -5.794 3.608 -0.975 RESID 547 (P): ----- -0.071 ----- -0.977 0.584 ----- RESID 548 (V): 1.612 -0.133 0.736 -0.599 -0.043 -0.006 RESID 549 (M): 0.215 0.328 0.545 -3.956 -3.286 -0.399 RESID 550 (Q): -1.651 -0.195 0.629 -0.011 -0.937 0.478 RESID 551 (S): -1.325 -0.073 -0.014 -0.637 -0.523 0.019 RESID 552 (I): 1.309 -0.497 -0.773 0.486 -0.017 0.077 RESID 553 (L): -0.211 -0.084 0.521 -0.388 -0.560 0.314 RESID 554 (Q): 0.269 0.058 0.019 -0.599 -0.508 -0.046 RESID 555 (Q): 0.798 -0.084 -0.210 -0.017 0.101 0.094 RESID 556 (A): -0.325 -0.192 -1.624 -1.296 0.024 0.086 RESID 557 (Q): -2.533 -0.114 -1.202 -0.219 0.166 -0.203 RESID 558 (Q): -1.290 -0.051 -0.095 -0.737 -0.545 -0.285 RESID 559 (N): -0.948 -0.130 -0.886 -0.591 -1.696 -0.025 RESID 560 (P): ----- -0.137 ----- -0.148 -0.325 ----- RESID 561 (A): -0.616 -0.026 0.306 0.097 0.019 -0.132 RESID 562 (A): -0.501 0.092 0.349 -1.129 -0.431 -0.094 RESID 563 (L): 0.472 -0.458 -0.660 0.520 0.649 0.013 RESID 564 (Q): -5.182 -0.094 0.323 -0.580 -0.497 -0.166 RESID 565 (E): -0.573 -0.047 0.036 -0.640 0.059 -0.450 RESID 566 (H): -1.105 0.091 0.429 0.204 1.635 -0.155 RESID 567 (M): -2.218 -0.470 -2.640 -0.651 0.365 -0.129 RESID 568 (K): -0.535 -0.079 -1.041 -0.242 -0.396 -0.433 RESID 569 (N): 0.358 0.277 -1.123 -2.022 -0.709 -0.388 RESID 570 (P): ----- -0.012 ----- -0.837 0.180 ----- RESID 571 (E): -2.294 -0.092 -0.185 -0.753 -0.029 -0.769 RESID 572 (V): -1.038 -0.162 -0.464 -0.917 1.058 -0.577 RESID 573 (F): -1.125 -0.253 -0.215 0.255 -0.155 -0.314 RESID 574 (K): -1.968 0.096 -0.143 0.055 -0.050 -0.064 RESID 575 (K): -0.839 -0.069 -0.445 0.469 0.673 -0.129 RESID 576 (I): -0.170 -0.319 -0.458 0.184 -0.754 -0.217 RESID 577 (Q): -0.226 -0.187 0.614 0.100 -0.469 0.348 RESID 578 (T): 1.662 -0.159 -0.435 -0.399 -0.541 0.080 RESID 579 (L): 0.029 -0.143 0.773 -0.039 -0.260 0.235 RESID 580 (I): 2.736 0.288 1.244 -0.254 0.580 1.040 RESID 581 (A): 1.653 -0.095 0.248 0.118 -0.865 -0.076 RESID 582 (A): -2.362 -0.135 -0.637 0.482 1.019 -0.051 RESID 583 (G): -1.976 ----- -0.918 -1.072 ----- 0.045 RESID 584 (I): 0.983 -0.352 -0.001 -0.960 -1.031 -0.079 RESID 585 (I): -3.302 -0.128 -0.445 -0.639 -1.006 -0.820 RESID 586 (R): -0.295 -0.230 -0.151 -1.115 0.393 -0.095 RESID 587 (T): -1.723 -0.234 -0.622 0.496 -0.447 -0.276 RESID 588 (G): -0.319 ----- -1.212 0.562 ----- -0.455 DATA CS_STAT_INFO N RMS: 2.022 ppm Count: 62 Average Difference: 0.446 +/- 1.988 ppm DATA CS_STAT_INFO HA RMS: 0.212 ppm Count: 72 Average Difference: 0.106 +/- 0.185 ppm DATA CS_STAT_INFO C RMS: 0.765 ppm Count: 63 Average Difference: 0.166 +/- 0.753 ppm DATA CS_STAT_INFO CA RMS: 1.141 ppm Count: 69 Average Difference: 0.523 +/- 1.021 ppm DATA CS_STAT_INFO CB RMS: 0.880 ppm Count: 66 Average Difference: 0.183 +/- 0.867 ppm DATA CS_STAT_INFO HN RMS: 0.377 ppm Count: 62 Average Difference: 0.085 +/- 0.370 ppm