For BMRB entry 19963: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.820 4.820 4.468 0.352 RESID 2 (P): CA 61.900 61.900 62.312 -0.412 RESID 3 (P): HA 4.110 4.110 4.450 -0.340 RESID 3 (P): CA 63.200 63.200 62.401 0.799 RESID 3 (P): CB 30.800 30.800 30.944 -0.144 RESID 4 (V): N 121.900 121.900 120.229 1.671 RESID 4 (V): HA 4.180 4.180 4.375 -0.195 RESID 4 (V): CA 62.700 62.700 60.166 2.534 RESID 4 (V): CB 31.800 31.800 33.429 -1.629 RESID 4 (V): H 8.200 8.200 7.579 0.621 RESID 5 (C): N 133.000 133.000 128.186 4.814 RESID 5 (C): HA 5.000 5.000 4.470 0.530 RESID 5 (C): CA 53.100 53.100 60.312 -7.212 RESID 5 (C): H 9.470 9.470 8.878 0.592 RESID 6 (G): N 121.200 121.200 117.104 4.096 RESID 6 (G): H 9.580 9.580 8.603 0.977 RESID 7 (N): N 120.500 120.500 117.803 2.697 RESID 7 (N): HA 4.730 4.730 4.807 -0.077 RESID 7 (N): H 8.270 8.270 7.857 0.413 RESID 8 (K): N 113.600 113.600 116.393 -2.793 RESID 8 (K): HA 3.380 3.380 3.837 -0.457 RESID 8 (K): CA 56.800 56.800 58.164 -1.364 RESID 8 (K): CB 33.000 33.000 31.378 1.622 RESID 8 (K): H 8.800 8.800 7.864 0.935 RESID 9 (I): N 119.200 119.200 117.620 1.580 RESID 9 (I): HA 4.240 4.240 4.452 -0.212 RESID 9 (I): CA 59.700 59.700 59.474 0.226 RESID 9 (I): H 7.500 7.500 7.646 -0.146 RESID 10 (L): N 135.300 135.300 124.118 11.182 RESID 10 (L): HA 4.510 4.510 4.573 -0.063 RESID 10 (L): CA 55.700 55.700 55.080 0.620 RESID 10 (L): H 9.270 9.270 8.764 0.506 RESID 11 (E): N 131.700 131.700 120.103 11.597 RESID 11 (E): HA 4.610 4.610 4.482 0.128 RESID 11 (E): CB 29.100 29.100 31.517 -2.417 RESID 11 (E): H 9.070 9.070 8.922 0.148 RESID 12 (Q): N 120.500 120.500 121.729 -1.229 RESID 12 (Q): HA 4.060 4.060 4.204 -0.144 RESID 12 (Q): CA 57.800 57.800 54.829 2.971 RESID 12 (Q): CB 29.700 29.700 26.642 3.058 RESID 12 (Q): H 8.420 8.420 7.973 0.447 RESID 13 (G): N 113.400 113.400 111.462 1.938 RESID 13 (G): H 8.840 8.840 8.627 0.213 RESID 14 (E): N 119.900 119.900 118.195 1.705 RESID 14 (E): HA 4.640 4.640 4.392 0.248 RESID 14 (E): CB 29.800 29.800 30.572 -0.772 RESID 14 (E): H 8.180 8.180 8.148 0.032 RESID 15 (D): N 119.300 119.300 117.609 1.691 RESID 15 (D): HA 4.790 4.790 4.542 0.248 RESID 15 (D): H 8.790 8.790 8.865 -0.075 RESID 16 (C): N 114.200 114.200 116.135 -1.935 RESID 16 (C): HA 4.400 4.400 4.502 -0.102 RESID 16 (C): CA 53.900 53.900 57.999 -4.099 RESID 16 (C): H 7.780 7.780 7.969 -0.189 RESID 17 (D): N 116.500 116.500 121.164 -4.664 RESID 17 (D): HA 4.610 4.610 4.890 -0.280 RESID 17 (D): CA 55.300 55.300 52.955 2.345 RESID 17 (D): H 8.240 8.240 8.119 0.121 RESID 18 (C): N 121.400 121.400 119.514 1.886 RESID 18 (C): HA 5.180 5.180 4.775 0.405 RESID 18 (C): CA 54.500 54.500 58.308 -3.808 RESID 18 (C): CB 47.900 47.900 31.262 16.638 RESID 18 (C): H 9.110 9.110 8.575 0.535 RESID 19 (G): N 109.200 109.200 109.980 -0.780 RESID 19 (G): H 8.350 8.350 8.666 -0.316 RESID 20 (S): N 117.000 117.000 114.290 2.710 RESID 20 (S): HA 4.790 4.790 4.780 0.010 RESID 20 (S): CB 62.800 62.800 64.704 -1.904 RESID 20 (S): H 8.630 8.630 7.702 0.928 RESID 21 (P): HA 4.120 4.120 4.234 -0.114 RESID 21 (P): CA 63.100 63.100 65.512 -2.412 RESID 22 (A): N 116.400 116.400 117.106 -0.706 RESID 22 (A): HA 4.190 4.190 4.341 -0.151 RESID 22 (A): CA 54.100 54.100 53.617 0.483 RESID 22 (A): CB 18.700 18.700 19.252 -0.551 RESID 22 (A): H 8.020 8.020 7.912 0.108 RESID 23 (N): N 113.600 113.600 116.467 -2.867 RESID 23 (N): HA 4.880 4.880 4.874 0.006 RESID 23 (N): CA 53.000 53.000 52.354 0.646 RESID 23 (N): CB 40.500 40.500 39.365 1.135 RESID 23 (N): H 7.620 7.620 8.055 -0.435 RESID 24 (C): N 121.000 121.000 121.238 -0.238 RESID 24 (C): HA 4.770 4.770 4.370 0.400 RESID 24 (C): CB 42.600 42.600 25.486 17.114 RESID 24 (C): H 7.790 7.790 7.995 -0.205 RESID 25 (Q): N 129.500 129.500 128.329 1.171 RESID 25 (Q): HA 4.610 4.610 4.338 0.272 RESID 25 (Q): CA 55.400 55.400 55.878 -0.478 RESID 25 (Q): CB 29.700 29.700 28.058 1.643 RESID 25 (Q): H 9.270 9.270 8.440 0.830 RESID 26 (D): N 119.600 119.600 120.448 -0.848 RESID 26 (D): HA 4.890 4.890 4.802 0.088 RESID 26 (D): CB 42.700 42.700 42.295 0.405 RESID 26 (D): H 7.670 7.670 7.712 -0.042 RESID 27 (R): N 125.100 125.100 124.043 1.057 RESID 27 (R): HA 4.230 4.230 4.080 0.150 RESID 27 (R): CA 57.600 57.600 58.539 -0.940 RESID 27 (R): CB 29.700 29.700 30.420 -0.720 RESID 27 (R): H 9.050 9.050 8.687 0.363 RESID 28 (C): N 115.300 115.300 114.651 0.649 RESID 28 (C): HA 4.740 4.740 4.652 0.088 RESID 28 (C): CA 52.600 52.600 58.227 -5.627 RESID 28 (C): H 7.880 7.880 7.839 0.041 RESID 29 (C): N 118.400 118.400 118.907 -0.507 RESID 29 (C): HA 4.790 4.790 4.712 0.078 RESID 29 (C): H 7.650 7.650 7.678 -0.028 RESID 30 (N): N 127.300 127.300 122.188 5.112 RESID 30 (N): HA 4.690 4.690 5.034 -0.344 RESID 30 (N): CB 37.600 37.600 42.030 -4.430 RESID 30 (N): H 9.040 9.040 8.269 0.771 RESID 31 (A): N 128.800 128.800 129.801 -1.001 RESID 31 (A): HA 4.310 4.310 4.604 -0.294 RESID 31 (A): CA 54.200 54.200 54.391 -0.191 RESID 31 (A): CB 19.700 19.700 18.855 0.846 RESID 31 (A): H 8.510 8.510 8.681 -0.171 RESID 32 (A): N 113.300 113.300 118.817 -5.517 RESID 32 (A): HA 4.220 4.220 4.035 0.185 RESID 32 (A): CA 53.700 53.700 54.138 -0.438 RESID 32 (A): CB 19.300 19.300 18.761 0.539 RESID 32 (A): H 8.150 8.150 8.130 0.020 RESID 33 (T): N 104.100 104.100 110.497 -6.397 RESID 33 (T): HA 4.540 4.540 4.453 0.087 RESID 33 (T): CA 60.500 60.500 61.742 -1.242 RESID 33 (T): CB 70.900 70.900 70.163 0.737 RESID 33 (T): H 7.420 7.420 7.331 0.089 RESID 34 (C): N 115.600 115.600 119.820 -4.220 RESID 34 (C): HA 3.960 3.960 4.282 -0.322 RESID 34 (C): H 8.990 8.990 8.094 0.896 RESID 35 (K): N 115.000 115.000 115.756 -0.756 RESID 35 (K): HA 4.850 4.850 5.077 -0.227 RESID 35 (K): CA 55.100 55.100 54.562 0.538 RESID 35 (K): H 7.310 7.310 7.716 -0.406 RESID 36 (L): N 119.000 119.000 122.503 -3.503 RESID 36 (L): H 8.630 8.630 8.718 -0.088 RESID 37 (T): N 113.100 113.100 116.452 -3.352 RESID 37 (T): HA 4.250 4.250 4.375 -0.125 RESID 37 (T): CA 59.700 59.700 60.655 -0.955 RESID 37 (T): H 8.120 8.120 8.432 -0.312 RESID 38 (P): HA 4.380 4.380 4.246 0.134 RESID 38 (P): CA 64.700 64.700 64.363 0.337 RESID 39 (G): N 113.100 113.100 113.075 0.025 RESID 39 (G): CA 45.100 45.100 44.663 0.437 RESID 39 (G): H 8.820 8.820 8.450 0.370 RESID 40 (S): N 117.600 117.600 117.005 0.595 RESID 40 (S): HA 4.520 4.520 4.725 -0.205 RESID 40 (S): CA 59.000 59.000 57.895 1.105 RESID 40 (S): CB 63.700 63.700 65.443 -1.743 RESID 40 (S): H 8.200 8.200 7.892 0.308 RESID 41 (Q): N 120.700 120.700 120.959 -0.259 RESID 41 (Q): HA 4.070 4.070 4.327 -0.257 RESID 41 (Q): CA 55.100 55.100 55.877 -0.777 RESID 41 (Q): CB 30.100 30.100 31.687 -1.587 RESID 41 (Q): H 9.150 9.150 7.998 1.152 RESID 42 (C): N 113.300 113.300 115.085 -1.785 RESID 42 (C): HA 4.530 4.530 4.027 0.503 RESID 42 (C): CA 53.600 53.600 56.379 -2.779 RESID 42 (C): H 7.630 7.630 7.139 0.491 RESID 43 (N): N 115.000 115.000 116.886 -1.886 RESID 43 (N): HA 4.880 4.880 4.625 0.255 RESID 43 (N): CA 53.000 53.000 53.852 -0.852 RESID 43 (N): H 8.840 8.840 8.945 -0.105 RESID 44 (Y): N 117.400 117.400 119.317 -1.917 RESID 44 (Y): HA 4.920 4.920 4.864 0.056 RESID 44 (Y): CA 56.100 56.100 57.724 -1.624 RESID 44 (Y): CB 41.000 41.000 40.048 0.952 RESID 44 (Y): H 7.780 7.780 7.424 0.356 RESID 45 (G): N 109.700 109.700 112.678 -2.978 RESID 45 (G): CA 44.300 44.300 44.876 -0.576 RESID 45 (G): H 8.130 8.130 7.768 0.362 RESID 46 (E): N 120.800 120.800 119.549 1.251 RESID 46 (E): HA 4.300 4.300 4.089 0.211 RESID 46 (E): CA 58.500 58.500 59.254 -0.754 RESID 46 (E): CB 29.300 29.300 29.838 -0.538 RESID 46 (E): H 9.240 9.240 8.474 0.766 RESID 47 (C): N 112.400 112.400 116.907 -4.507 RESID 47 (C): HA 4.860 4.860 4.450 0.410 RESID 47 (C): CA 57.100 57.100 60.091 -2.991 RESID 47 (C): CB 41.200 41.200 26.513 14.687 RESID 47 (C): H 8.540 8.540 7.390 1.150 RESID 48 (C): N 123.200 123.200 120.000 3.200 RESID 48 (C): HA 5.170 5.170 4.508 0.662 RESID 48 (C): CA 54.700 54.700 60.011 -5.311 RESID 48 (C): CB 45.700 45.700 26.615 19.085 RESID 48 (C): H 7.850 7.850 7.874 -0.024 RESID 49 (D): N 127.700 127.700 128.349 -0.649 RESID 49 (D): HA 4.930 4.930 4.735 0.195 RESID 49 (D): CA 53.500 53.500 54.291 -0.791 RESID 49 (D): CB 42.400 42.400 42.601 -0.201 RESID 49 (D): H 9.700 9.700 8.194 1.506 RESID 50 (Q): N 126.800 126.800 124.122 2.678 RESID 50 (Q): HA 3.950 3.950 3.964 -0.014 RESID 50 (Q): CA 56.800 56.800 56.635 0.165 RESID 50 (Q): CB 26.500 26.500 27.584 -1.084 RESID 50 (Q): H 9.500 9.500 8.950 0.550 RESID 51 (C): N 105.800 105.800 114.025 -8.225 RESID 51 (C): HA 4.640 4.640 4.170 0.470 RESID 51 (C): CB 43.200 43.200 25.374 17.826 RESID 51 (C): H 8.660 8.660 8.392 0.268 RESID 52 (R): N 121.000 121.000 118.340 2.660 RESID 52 (R): HA 4.680 4.680 4.383 0.297 RESID 52 (R): CA 55.300 55.300 54.340 0.960 RESID 52 (R): CB 33.100 33.100 33.880 -0.780 RESID 52 (R): H 7.980 7.980 7.176 0.804 RESID 53 (F): N 120.300 120.300 123.383 -3.083 RESID 53 (F): HA 5.040 5.040 4.498 0.542 RESID 53 (F): CA 56.100 56.100 57.957 -1.857 RESID 53 (F): CB 38.200 38.200 39.123 -0.923 RESID 53 (F): H 8.400 8.400 8.385 0.015 RESID 54 (K): N 123.300 123.300 123.494 -0.194 RESID 54 (K): HA 4.260 4.260 4.279 -0.019 RESID 54 (K): CA 57.500 57.500 55.821 1.679 RESID 54 (K): CB 34.200 34.200 32.429 1.771 RESID 54 (K): H 8.530 8.530 8.810 -0.280 RESID 55 (K): N 119.400 119.400 125.091 -5.691 RESID 55 (K): HA 4.110 4.110 3.994 0.116 RESID 55 (K): CA 56.500 56.500 56.610 -0.110 RESID 55 (K): CB 33.300 33.300 33.111 0.189 RESID 55 (K): H 8.440 8.440 8.679 -0.239 RESID 56 (A): N 126.700 126.700 127.582 -0.882 RESID 56 (A): HA 3.930 3.930 3.967 -0.037 RESID 56 (A): CA 52.900 52.900 53.577 -0.677 RESID 56 (A): CB 18.100 18.100 18.541 -0.441 RESID 56 (A): H 8.930 8.930 8.621 0.309 RESID 57 (G): N 109.300 109.300 111.777 -2.477 RESID 57 (G): CA 45.100 45.100 44.838 0.262 RESID 57 (G): H 8.460 8.460 8.413 0.047 RESID 58 (T): N 117.200 117.200 119.820 -2.620 RESID 58 (T): HA 4.260 4.260 4.450 -0.190 RESID 58 (T): CA 63.300 63.300 63.159 0.141 RESID 58 (T): CB 69.600 69.600 68.934 0.665 RESID 58 (T): H 7.660 7.660 7.751 -0.091 RESID 59 (V): N 130.400 130.400 127.663 2.737 RESID 59 (V): HA 3.900 3.900 3.736 0.164 RESID 59 (V): CA 64.400 64.400 63.021 1.379 RESID 59 (V): CB 31.900 31.900 32.140 -0.240 RESID 59 (V): H 9.190 9.190 8.709 0.481 RESID 60 (C): N 121.800 121.800 125.870 -4.070 RESID 60 (C): HA 5.050 5.050 4.734 0.316 RESID 60 (C): CA 54.400 54.400 57.601 -3.201 RESID 60 (C): CB 43.000 43.000 27.135 15.865 RESID 60 (C): H 9.130 9.130 8.541 0.589 RESID 61 (R): N 124.100 124.100 120.045 4.055 RESID 61 (R): HA 4.360 4.360 4.611 -0.251 RESID 61 (R): H 7.580 7.580 7.323 0.257 RESID 62 (I): N 126.200 126.200 116.175 10.025 RESID 62 (I): HA 4.090 4.090 4.496 -0.406 RESID 62 (I): CA 60.300 60.300 59.993 0.307 RESID 62 (I): CB 38.700 38.700 40.326 -1.626 RESID 62 (I): H 8.490 8.490 8.466 0.023 RESID 63 (A): N 129.400 129.400 131.214 -1.814 RESID 63 (A): HA 4.310 4.310 4.226 0.084 RESID 63 (A): CA 51.900 51.900 54.585 -2.685 RESID 63 (A): CB 20.600 20.600 19.305 1.295 RESID 63 (A): H 8.100 8.100 8.700 -0.600 RESID 64 (R): N 120.500 120.500 117.923 2.577 RESID 64 (R): HA 4.290 4.290 4.495 -0.205 RESID 64 (R): CA 56.200 56.200 56.055 0.145 RESID 64 (R): CB 30.500 30.500 31.600 -1.100 RESID 64 (R): H 8.140 8.140 8.731 -0.591 RESID 65 (G): N 110.500 110.500 109.031 1.469 RESID 65 (G): CA 45.100 45.100 45.002 0.098 RESID 65 (G): H 8.040 8.040 7.897 0.143 RESID 66 (D): N 120.700 120.700 118.635 2.065 RESID 66 (D): HA 4.610 4.610 4.534 0.076 RESID 66 (D): CA 53.300 53.300 53.123 0.177 RESID 66 (D): CB 37.600 37.600 39.901 -2.300 RESID 66 (D): H 8.380 8.380 6.957 1.423 RESID 67 (W): N 120.100 120.100 122.962 -2.862 RESID 67 (W): HA 4.760 4.760 4.932 -0.172 RESID 67 (W): CA 57.200 57.200 57.866 -0.666 RESID 67 (W): CB 29.100 29.100 29.233 -0.133 RESID 67 (W): H 7.950 7.950 7.588 0.362 RESID 68 (N): N 118.400 118.400 119.483 -1.083 RESID 68 (N): HA 4.790 4.790 4.811 -0.021 RESID 68 (N): CA 52.800 52.800 53.613 -0.813 RESID 68 (N): CB 39.300 39.300 39.349 -0.049 RESID 68 (N): H 8.180 8.180 8.337 -0.157 RESID 69 (D): N 118.500 118.500 117.970 0.530 RESID 69 (D): HA 4.620 4.620 4.385 0.235 RESID 69 (D): CA 53.200 53.200 56.142 -2.942 RESID 69 (D): CB 38.000 38.000 41.084 -3.084 RESID 69 (D): H 8.130 8.130 8.287 -0.157 RESID 70 (D): N 120.500 120.500 121.740 -1.240 RESID 70 (D): HA 5.100 5.100 4.958 0.142 RESID 70 (D): CA 52.500 52.500 54.106 -1.606 RESID 70 (D): CB 42.600 42.600 41.857 0.743 RESID 70 (D): H 8.140 8.140 8.056 0.084 RESID 71 (Y): N 118.900 118.900 123.730 -4.830 RESID 71 (Y): HA 5.210 5.210 4.854 0.356 RESID 71 (Y): CA 56.300 56.300 57.327 -1.027 RESID 71 (Y): CB 42.200 42.200 42.898 -0.698 RESID 71 (Y): H 8.450 8.450 8.087 0.363 RESID 72 (C): N 119.800 119.800 120.692 -0.892 RESID 72 (C): HA 4.900 4.900 4.445 0.455 RESID 72 (C): CA 53.400 53.400 60.423 -7.024 RESID 72 (C): CB 37.200 37.200 28.440 8.760 RESID 72 (C): H 9.330 9.330 8.478 0.852 RESID 73 (T): N 112.700 112.700 112.637 0.063 RESID 73 (T): HA 4.440 4.440 4.400 0.040 RESID 73 (T): CA 62.300 62.300 61.490 0.810 RESID 73 (T): CB 71.300 71.300 69.972 1.328 RESID 73 (T): H 9.980 9.980 8.530 1.450 RESID 74 (G): N 111.500 111.500 111.546 -0.046 RESID 74 (G): CA 45.300 45.300 46.604 -1.304 RESID 74 (G): H 8.530 8.530 8.246 0.284 RESID 75 (K): N 115.800 115.800 115.514 0.286 RESID 75 (K): HA 4.090 4.090 4.619 -0.529 RESID 75 (K): CA 55.100 55.100 55.917 -0.817 RESID 75 (K): CB 34.200 34.200 35.303 -1.103 RESID 75 (K): H 7.880 7.880 7.440 0.440 RESID 76 (S): N 111.000 111.000 113.778 -2.778 RESID 76 (S): HA 4.200 4.200 4.050 0.150 RESID 76 (S): CA 61.300 61.300 56.534 4.766 RESID 76 (S): CB 64.300 64.300 65.138 -0.838 RESID 76 (S): H 6.510 6.510 6.984 -0.474 RESID 77 (S): N 117.300 117.300 114.737 2.563 RESID 77 (S): HA 4.210 4.210 4.335 -0.125 RESID 77 (S): CA 59.800 59.800 58.158 1.642 RESID 77 (S): CB 64.400 64.400 63.245 1.155 RESID 77 (S): H 9.070 9.070 8.471 0.599 RESID 78 (D): N 122.100 122.100 121.016 1.084 RESID 78 (D): HA 4.950 4.950 4.695 0.255 RESID 78 (D): CA 52.400 52.400 54.391 -1.991 RESID 78 (D): CB 40.800 40.800 44.389 -3.589 RESID 78 (D): H 8.340 8.340 7.353 0.987 RESID 79 (C): N 122.300 122.300 121.685 0.615 RESID 79 (C): HA 5.320 5.320 4.752 0.568 RESID 79 (C): CA 52.000 52.000 54.937 -2.937 RESID 79 (C): CB 39.300 39.300 27.482 11.818 RESID 79 (C): H 9.010 9.010 8.365 0.645 RESID 80 (P): HA 4.420 4.420 4.232 0.188 RESID 80 (P): CA 63.500 63.500 62.815 0.685 RESID 80 (P): CB 32.400 32.400 32.699 -0.299 RESID 81 (W): N 120.500 120.500 122.740 -2.240 RESID 81 (W): HA 4.550 4.550 4.249 0.301 RESID 81 (W): CA 56.400 56.400 59.332 -2.932 RESID 81 (W): CB 29.500 29.500 28.712 0.788 RESID 81 (W): H 8.400 8.400 7.647 0.753 RESID 82 (N): N 120.400 120.400 113.659 6.741 RESID 82 (N): HA 4.750 4.750 4.661 0.089 RESID 82 (N): CA 53.100 53.100 54.013 -0.913 RESID 82 (N): CB 39.000 39.000 37.408 1.592 RESID 82 (N): H 8.040 8.040 8.528 -0.488 N HA C CA CB H RESID 3 (P): ----- -0.340 ----- 0.799 -0.144 ----- RESID 4 (V): 1.671 -0.195 ----- 2.534 -1.629 0.621 RESID 5 (C): 4.814 0.530 ----- -7.212 ----- 0.592 RESID 6 (G): 4.096 ----- ----- ----- ----- 0.977 RESID 7 (N): 2.697 -0.077 ----- ----- ----- 0.413 RESID 8 (K): -2.793 -0.457 ----- -1.364 1.622 0.935 RESID 9 (I): 1.580 -0.212 ----- 0.226 ----- -0.146 RESID 10 (L): 11.182 -0.063 ----- 0.620 ----- 0.506 RESID 11 (E): 11.597 0.128 ----- ----- -2.417 0.148 RESID 12 (Q): -1.229 -0.144 ----- 2.971 3.058 0.447 RESID 13 (G): 1.938 ----- ----- ----- ----- 0.213 RESID 14 (E): 1.705 0.248 ----- ----- -0.772 0.032 RESID 15 (D): 1.691 0.248 ----- ----- ----- -0.075 RESID 16 (C): -1.935 -0.102 ----- -4.099 ----- -0.189 RESID 17 (D): -4.664 -0.280 ----- 2.345 ----- 0.121 RESID 18 (C): 1.886 0.405 ----- -3.808 16.638 0.535 RESID 19 (G): -0.780 ----- ----- ----- ----- -0.316 RESID 20 (S): 2.710 0.010 ----- ----- -1.904 0.928 RESID 21 (P): ----- -0.114 ----- -2.412 ----- ----- RESID 22 (A): -0.706 -0.151 ----- 0.483 -0.551 0.108 RESID 23 (N): -2.867 0.006 ----- 0.646 1.135 -0.435 RESID 24 (C): -0.238 0.400 ----- ----- 17.114 -0.205 RESID 25 (Q): 1.171 0.272 ----- -0.478 1.643 0.830 RESID 26 (D): -0.848 0.088 ----- ----- 0.405 -0.042 RESID 27 (R): 1.057 0.150 ----- -0.940 -0.720 0.363 RESID 28 (C): 0.649 0.088 ----- -5.627 ----- 0.041 RESID 29 (C): -0.507 0.078 ----- ----- ----- -0.028 RESID 30 (N): 5.112 -0.344 ----- ----- -4.430 0.771 RESID 31 (A): -1.001 -0.294 ----- -0.191 0.846 -0.171 RESID 32 (A): -5.517 0.185 ----- -0.438 0.539 0.020 RESID 33 (T): -6.397 0.087 ----- -1.242 0.737 0.089 RESID 34 (C): -4.220 -0.322 ----- ----- ----- 0.896 RESID 35 (K): -0.756 -0.227 ----- 0.538 ----- -0.406 RESID 36 (L): -3.503 ----- ----- ----- ----- -0.088 RESID 37 (T): -3.352 -0.125 ----- -0.955 ----- -0.312 RESID 38 (P): ----- 0.134 ----- 0.337 ----- ----- RESID 39 (G): 0.025 ----- ----- 0.437 ----- 0.370 RESID 40 (S): 0.595 -0.205 ----- 1.105 -1.743 0.308 RESID 41 (Q): -0.259 -0.257 ----- -0.777 -1.587 1.152 RESID 42 (C): -1.785 0.503 ----- -2.779 ----- 0.491 RESID 43 (N): -1.886 0.255 ----- -0.852 ----- -0.105 RESID 44 (Y): -1.917 0.056 ----- -1.624 0.952 0.356 RESID 45 (G): -2.978 ----- ----- -0.576 ----- 0.362 RESID 46 (E): 1.251 0.211 ----- -0.754 -0.538 0.766 RESID 47 (C): -4.507 0.410 ----- -2.991 14.687 1.150 RESID 48 (C): 3.200 0.662 ----- -5.311 19.085 -0.024 RESID 49 (D): -0.649 0.195 ----- -0.791 -0.201 1.506 RESID 50 (Q): 2.678 -0.014 ----- 0.165 -1.084 0.550 RESID 51 (C): -8.225 0.470 ----- ----- 17.826 0.268 RESID 52 (R): 2.660 0.297 ----- 0.960 -0.780 0.804 RESID 53 (F): -3.083 0.542 ----- -1.857 -0.923 0.015 RESID 54 (K): -0.194 -0.019 ----- 1.679 1.771 -0.280 RESID 55 (K): -5.691 0.116 ----- -0.110 0.189 -0.239 RESID 56 (A): -0.882 -0.037 ----- -0.677 -0.441 0.309 RESID 57 (G): -2.477 ----- ----- 0.262 ----- 0.047 RESID 58 (T): -2.620 -0.190 ----- 0.141 0.665 -0.091 RESID 59 (V): 2.737 0.164 ----- 1.379 -0.240 0.481 RESID 60 (C): -4.070 0.316 ----- -3.201 15.865 0.589 RESID 61 (R): 4.055 -0.251 ----- ----- ----- 0.257 RESID 62 (I): 10.025 -0.406 ----- 0.307 -1.626 0.023 RESID 63 (A): -1.814 0.084 ----- -2.685 1.295 -0.600 RESID 64 (R): 2.577 -0.205 ----- 0.145 -1.100 -0.591 RESID 65 (G): 1.469 ----- ----- 0.098 ----- 0.143 RESID 66 (D): 2.065 0.076 ----- 0.177 -2.300 1.423 RESID 67 (W): -2.862 -0.172 ----- -0.666 -0.133 0.362 RESID 68 (N): -1.083 -0.021 ----- -0.813 -0.049 -0.157 RESID 69 (D): 0.530 0.235 ----- -2.942 -3.084 -0.157 RESID 70 (D): -1.240 0.142 ----- -1.606 0.743 0.084 RESID 71 (Y): -4.830 0.356 ----- -1.027 -0.698 0.363 RESID 72 (C): -0.892 0.455 ----- -7.024 8.760 0.852 RESID 73 (T): 0.063 0.040 ----- 0.810 1.328 1.450 RESID 74 (G): -0.046 ----- ----- -1.304 ----- 0.284 RESID 75 (K): 0.286 -0.529 ----- -0.817 -1.103 0.440 RESID 76 (S): -2.778 0.150 ----- 4.766 -0.838 -0.474 RESID 77 (S): 2.563 -0.125 ----- 1.642 1.155 0.599 RESID 78 (D): 1.084 0.255 ----- -1.991 -3.589 0.987 RESID 79 (C): 0.615 0.568 ----- -2.937 11.818 0.645 RESID 80 (P): ----- 0.188 ----- 0.685 -0.299 ----- RESID 81 (W): -2.240 0.301 ----- -2.932 0.788 0.753 RESID 82 (N): 6.741 0.089 ----- -0.913 1.592 -0.488 DATA CS_STAT_INFO N RMS: 3.572 ppm Count: 76 Average Difference: -0.006 +/- 3.596 ppm DATA CS_STAT_INFO HA RMS: 0.327 ppm Count: 88 Average Difference: -0.111 +/- 0.310 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.294 ppm Count: 65 Average Difference: 0.813 +/- 2.162 ppm DATA CS_STAT_INFO CB RMS: 6.150 ppm Count: 54 Average Difference: -1.988 +/- 5.874 ppm DATA CS_STAT_INFO HN RMS: 0.567 ppm Count: 76 Average Difference: -0.292 +/- 0.490 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.820 4.820 4.663 0.157 RESID 2 (P): CA 61.900 61.900 62.027 -0.127 RESID 3 (P): HA 4.110 4.110 4.448 -0.338 RESID 3 (P): CA 63.200 63.200 62.723 0.477 RESID 3 (P): CB 30.800 30.800 30.774 0.026 RESID 4 (V): N 121.900 121.900 121.024 0.876 RESID 4 (V): HA 4.180 4.180 4.361 -0.181 RESID 4 (V): CA 62.700 62.700 60.353 2.346 RESID 4 (V): CB 31.800 31.800 33.936 -2.136 RESID 4 (V): H 8.200 8.200 7.662 0.538 RESID 5 (C): N 133.000 133.000 128.125 4.875 RESID 5 (C): HA 5.000 5.000 4.434 0.566 RESID 5 (C): CA 53.100 53.100 60.208 -7.107 RESID 5 (C): H 9.470 9.470 8.916 0.554 RESID 6 (G): N 121.200 121.200 117.263 3.937 RESID 6 (G): H 9.580 9.580 9.211 0.369 RESID 7 (N): N 120.500 120.500 117.688 2.812 RESID 7 (N): HA 4.730 4.730 4.793 -0.063 RESID 7 (N): H 8.270 8.270 7.997 0.273 RESID 8 (K): N 113.600 113.600 116.481 -2.881 RESID 8 (K): HA 3.380 3.380 4.030 -0.650 RESID 8 (K): CA 56.800 56.800 58.163 -1.363 RESID 8 (K): CB 33.000 33.000 31.235 1.765 RESID 8 (K): H 8.800 8.800 7.821 0.979 RESID 9 (I): N 119.200 119.200 117.626 1.574 RESID 9 (I): HA 4.240 4.240 4.432 -0.192 RESID 9 (I): CA 59.700 59.700 59.348 0.352 RESID 9 (I): H 7.500 7.500 7.641 -0.141 RESID 10 (L): N 135.300 135.300 128.129 7.171 RESID 10 (L): HA 4.510 4.510 4.485 0.025 RESID 10 (L): CA 55.700 55.700 55.571 0.129 RESID 10 (L): H 9.270 9.270 8.896 0.374 RESID 11 (E): N 131.700 131.700 119.226 12.474 RESID 11 (E): HA 4.610 4.610 4.472 0.138 RESID 11 (E): CB 29.100 29.100 31.478 -2.378 RESID 11 (E): H 9.070 9.070 8.978 0.092 RESID 12 (Q): N 120.500 120.500 121.863 -1.363 RESID 12 (Q): HA 4.060 4.060 4.212 -0.152 RESID 12 (Q): CA 57.800 57.800 55.052 2.748 RESID 12 (Q): CB 29.700 29.700 26.689 3.011 RESID 12 (Q): H 8.420 8.420 8.016 0.404 RESID 13 (G): N 113.400 113.400 111.388 2.012 RESID 13 (G): H 8.840 8.840 8.650 0.190 RESID 14 (E): N 119.900 119.900 118.396 1.504 RESID 14 (E): HA 4.640 4.640 4.427 0.213 RESID 14 (E): CB 29.800 29.800 30.442 -0.641 RESID 14 (E): H 8.180 8.180 8.250 -0.070 RESID 15 (D): N 119.300 119.300 116.060 3.240 RESID 15 (D): HA 4.790 4.790 4.497 0.293 RESID 15 (D): H 8.790 8.790 8.851 -0.061 RESID 16 (C): N 114.200 114.200 116.252 -2.052 RESID 16 (C): HA 4.400 4.400 4.508 -0.108 RESID 16 (C): CA 53.900 53.900 58.478 -4.578 RESID 16 (C): H 7.780 7.780 8.046 -0.266 RESID 17 (D): N 116.500 116.500 119.563 -3.063 RESID 17 (D): HA 4.610 4.610 5.070 -0.460 RESID 17 (D): CA 55.300 55.300 53.031 2.269 RESID 17 (D): H 8.240 8.240 8.048 0.192 RESID 18 (C): N 121.400 121.400 120.132 1.268 RESID 18 (C): HA 5.180 5.180 4.728 0.452 RESID 18 (C): CA 54.500 54.500 58.797 -4.297 RESID 18 (C): CB 47.900 47.900 30.682 17.218 RESID 18 (C): H 9.110 9.110 8.601 0.509 RESID 19 (G): N 109.200 109.200 110.576 -1.376 RESID 19 (G): H 8.350 8.350 8.654 -0.304 RESID 20 (S): N 117.000 117.000 114.016 2.984 RESID 20 (S): HA 4.790 4.790 4.807 -0.017 RESID 20 (S): CB 62.800 62.800 64.349 -1.549 RESID 20 (S): H 8.630 8.630 7.772 0.858 RESID 21 (P): HA 4.120 4.120 4.235 -0.115 RESID 21 (P): CA 63.100 63.100 65.361 -2.261 RESID 22 (A): N 116.400 116.400 117.318 -0.918 RESID 22 (A): HA 4.190 4.190 4.362 -0.172 RESID 22 (A): CA 54.100 54.100 53.173 0.927 RESID 22 (A): CB 18.700 18.700 19.405 -0.706 RESID 22 (A): H 8.020 8.020 8.054 -0.034 RESID 23 (N): N 113.600 113.600 116.421 -2.821 RESID 23 (N): HA 4.880 4.880 4.842 0.038 RESID 23 (N): CA 53.000 53.000 52.661 0.339 RESID 23 (N): CB 40.500 40.500 40.071 0.429 RESID 23 (N): H 7.620 7.620 8.056 -0.436 RESID 24 (C): N 121.000 121.000 121.844 -0.844 RESID 24 (C): HA 4.770 4.770 4.339 0.431 RESID 24 (C): CB 42.600 42.600 25.491 17.109 RESID 24 (C): H 7.790 7.790 8.146 -0.356 RESID 25 (Q): N 129.500 129.500 126.939 2.561 RESID 25 (Q): HA 4.610 4.610 4.316 0.294 RESID 25 (Q): CA 55.400 55.400 55.517 -0.117 RESID 25 (Q): CB 29.700 29.700 27.125 2.575 RESID 25 (Q): H 9.270 9.270 8.391 0.879 RESID 26 (D): N 119.600 119.600 121.813 -2.213 RESID 26 (D): HA 4.890 4.890 4.784 0.106 RESID 26 (D): CB 42.700 42.700 43.035 -0.335 RESID 26 (D): H 7.670 7.670 7.861 -0.191 RESID 27 (R): N 125.100 125.100 122.474 2.626 RESID 27 (R): HA 4.230 4.230 4.185 0.045 RESID 27 (R): CA 57.600 57.600 58.361 -0.761 RESID 27 (R): CB 29.700 29.700 29.540 0.160 RESID 27 (R): H 9.050 9.050 8.605 0.445 RESID 28 (C): N 115.300 115.300 117.605 -2.305 RESID 28 (C): HA 4.740 4.740 4.740 0.000 RESID 28 (C): CA 52.600 52.600 58.281 -5.681 RESID 28 (C): H 7.880 7.880 8.050 -0.170 RESID 29 (C): N 118.400 118.400 118.824 -0.424 RESID 29 (C): HA 4.790 4.790 4.723 0.067 RESID 29 (C): H 7.650 7.650 7.677 -0.027 RESID 30 (N): N 127.300 127.300 121.668 5.632 RESID 30 (N): HA 4.690 4.690 5.025 -0.335 RESID 30 (N): CB 37.600 37.600 41.845 -4.245 RESID 30 (N): H 9.040 9.040 8.286 0.754 RESID 31 (A): N 128.800 128.800 129.254 -0.454 RESID 31 (A): HA 4.310 4.310 4.646 -0.336 RESID 31 (A): CA 54.200 54.200 54.000 0.200 RESID 31 (A): CB 19.700 19.700 18.934 0.766 RESID 31 (A): H 8.510 8.510 8.480 0.030 RESID 32 (A): N 113.300 113.300 118.634 -5.334 RESID 32 (A): HA 4.220 4.220 4.112 0.108 RESID 32 (A): CA 53.700 53.700 54.070 -0.370 RESID 32 (A): CB 19.300 19.300 19.002 0.298 RESID 32 (A): H 8.150 8.150 8.234 -0.084 RESID 33 (T): N 104.100 104.100 110.530 -6.430 RESID 33 (T): HA 4.540 4.540 4.465 0.075 RESID 33 (T): CA 60.500 60.500 61.734 -1.234 RESID 33 (T): CB 70.900 70.900 70.309 0.591 RESID 33 (T): H 7.420 7.420 7.273 0.147 RESID 34 (C): N 115.600 115.600 120.043 -4.443 RESID 34 (C): HA 3.960 3.960 4.191 -0.231 RESID 34 (C): H 8.990 8.990 8.115 0.875 RESID 35 (K): N 115.000 115.000 115.586 -0.586 RESID 35 (K): HA 4.850 4.850 5.070 -0.220 RESID 35 (K): CA 55.100 55.100 54.578 0.522 RESID 35 (K): H 7.310 7.310 7.689 -0.379 RESID 36 (L): N 119.000 119.000 122.436 -3.436 RESID 36 (L): H 8.630 8.630 8.723 -0.093 RESID 37 (T): N 113.100 113.100 116.306 -3.206 RESID 37 (T): HA 4.250 4.250 4.342 -0.092 RESID 37 (T): CA 59.700 59.700 60.879 -1.179 RESID 37 (T): H 8.120 8.120 8.125 -0.005 RESID 38 (P): HA 4.380 4.380 4.149 0.231 RESID 38 (P): CA 64.700 64.700 64.105 0.595 RESID 39 (G): N 113.100 113.100 113.400 -0.300 RESID 39 (G): CA 45.100 45.100 44.724 0.376 RESID 39 (G): H 8.820 8.820 8.642 0.178 RESID 40 (S): N 117.600 117.600 116.937 0.663 RESID 40 (S): HA 4.520 4.520 4.693 -0.173 RESID 40 (S): CA 59.000 59.000 57.958 1.042 RESID 40 (S): CB 63.700 63.700 64.640 -0.940 RESID 40 (S): H 8.200 8.200 7.971 0.229 RESID 41 (Q): N 120.700 120.700 122.252 -1.552 RESID 41 (Q): HA 4.070 4.070 4.314 -0.244 RESID 41 (Q): CA 55.100 55.100 54.252 0.848 RESID 41 (Q): CB 30.100 30.100 29.131 0.969 RESID 41 (Q): H 9.150 9.150 8.219 0.931 RESID 42 (C): N 113.300 113.300 113.263 0.037 RESID 42 (C): HA 4.530 4.530 4.414 0.116 RESID 42 (C): CA 53.600 53.600 57.971 -4.371 RESID 42 (C): H 7.630 7.630 7.175 0.455 RESID 43 (N): N 115.000 115.000 117.109 -2.109 RESID 43 (N): HA 4.880 4.880 4.649 0.231 RESID 43 (N): CA 53.000 53.000 54.025 -1.024 RESID 43 (N): H 8.840 8.840 8.767 0.073 RESID 44 (Y): N 117.400 117.400 119.496 -2.096 RESID 44 (Y): HA 4.920 4.920 4.769 0.151 RESID 44 (Y): CA 56.100 56.100 57.065 -0.965 RESID 44 (Y): CB 41.000 41.000 40.206 0.794 RESID 44 (Y): H 7.780 7.780 7.695 0.085 RESID 45 (G): N 109.700 109.700 114.047 -4.347 RESID 45 (G): CA 44.300 44.300 44.717 -0.417 RESID 45 (G): H 8.130 8.130 7.708 0.422 RESID 46 (E): N 120.800 120.800 119.797 1.003 RESID 46 (E): HA 4.300 4.300 4.070 0.230 RESID 46 (E): CA 58.500 58.500 59.100 -0.600 RESID 46 (E): CB 29.300 29.300 29.889 -0.589 RESID 46 (E): H 9.240 9.240 8.543 0.697 RESID 47 (C): N 112.400 112.400 116.409 -4.009 RESID 47 (C): HA 4.860 4.860 4.340 0.520 RESID 47 (C): CA 57.100 57.100 60.182 -3.082 RESID 47 (C): CB 41.200 41.200 26.100 15.100 RESID 47 (C): H 8.540 8.540 7.483 1.057 RESID 48 (C): N 123.200 123.200 121.087 2.113 RESID 48 (C): HA 5.170 5.170 4.324 0.846 RESID 48 (C): CA 54.700 54.700 60.753 -6.053 RESID 48 (C): CB 45.700 45.700 26.880 18.820 RESID 48 (C): H 7.850 7.850 7.572 0.278 RESID 49 (D): N 127.700 127.700 127.690 0.010 RESID 49 (D): HA 4.930 4.930 4.745 0.185 RESID 49 (D): CA 53.500 53.500 54.514 -1.014 RESID 49 (D): CB 42.400 42.400 42.694 -0.294 RESID 49 (D): H 9.700 9.700 8.299 1.401 RESID 50 (Q): N 126.800 126.800 123.139 3.661 RESID 50 (Q): HA 3.950 3.950 3.946 0.004 RESID 50 (Q): CA 56.800 56.800 56.996 -0.196 RESID 50 (Q): CB 26.500 26.500 26.964 -0.464 RESID 50 (Q): H 9.500 9.500 8.951 0.549 RESID 51 (C): N 105.800 105.800 114.080 -8.280 RESID 51 (C): HA 4.640 4.640 4.182 0.458 RESID 51 (C): CB 43.200 43.200 25.643 17.557 RESID 51 (C): H 8.660 8.660 8.383 0.277 RESID 52 (R): N 121.000 121.000 118.229 2.771 RESID 52 (R): HA 4.680 4.680 4.490 0.190 RESID 52 (R): CA 55.300 55.300 54.263 1.037 RESID 52 (R): CB 33.100 33.100 34.000 -0.900 RESID 52 (R): H 7.980 7.980 7.232 0.748 RESID 53 (F): N 120.300 120.300 122.685 -2.385 RESID 53 (F): HA 5.040 5.040 4.489 0.551 RESID 53 (F): CA 56.100 56.100 58.308 -2.208 RESID 53 (F): CB 38.200 38.200 39.213 -1.013 RESID 53 (F): H 8.400 8.400 8.361 0.039 RESID 54 (K): N 123.300 123.300 123.636 -0.336 RESID 54 (K): HA 4.260 4.260 4.227 0.033 RESID 54 (K): CA 57.500 57.500 56.391 1.109 RESID 54 (K): CB 34.200 34.200 32.822 1.378 RESID 54 (K): H 8.530 8.530 8.671 -0.141 RESID 55 (K): N 119.400 119.400 126.575 -7.175 RESID 55 (K): HA 4.110 4.110 4.042 0.068 RESID 55 (K): CA 56.500 56.500 56.673 -0.173 RESID 55 (K): CB 33.300 33.300 33.118 0.182 RESID 55 (K): H 8.440 8.440 8.603 -0.163 RESID 56 (A): N 126.700 126.700 127.817 -1.117 RESID 56 (A): HA 3.930 3.930 3.950 -0.020 RESID 56 (A): CA 52.900 52.900 53.679 -0.779 RESID 56 (A): CB 18.100 18.100 18.485 -0.385 RESID 56 (A): H 8.930 8.930 8.672 0.258 RESID 57 (G): N 109.300 109.300 111.797 -2.497 RESID 57 (G): CA 45.100 45.100 44.863 0.237 RESID 57 (G): H 8.460 8.460 8.436 0.024 RESID 58 (T): N 117.200 117.200 120.030 -2.830 RESID 58 (T): HA 4.260 4.260 4.406 -0.146 RESID 58 (T): CA 63.300 63.300 63.243 0.057 RESID 58 (T): CB 69.600 69.600 69.130 0.470 RESID 58 (T): H 7.660 7.660 7.719 -0.059 RESID 59 (V): N 130.400 130.400 127.560 2.840 RESID 59 (V): HA 3.900 3.900 3.668 0.232 RESID 59 (V): CA 64.400 64.400 62.579 1.821 RESID 59 (V): CB 31.900 31.900 31.824 0.076 RESID 59 (V): H 9.190 9.190 8.553 0.637 RESID 60 (C): N 121.800 121.800 126.362 -4.562 RESID 60 (C): HA 5.050 5.050 4.613 0.437 RESID 60 (C): CA 54.400 54.400 57.877 -3.477 RESID 60 (C): CB 43.000 43.000 27.671 15.329 RESID 60 (C): H 9.130 9.130 8.350 0.780 RESID 61 (R): N 124.100 124.100 119.197 4.903 RESID 61 (R): HA 4.360 4.360 4.658 -0.298 RESID 61 (R): H 7.580 7.580 7.266 0.314 RESID 62 (I): N 126.200 126.200 117.936 8.264 RESID 62 (I): HA 4.090 4.090 4.554 -0.464 RESID 62 (I): CA 60.300 60.300 60.692 -0.392 RESID 62 (I): CB 38.700 38.700 41.015 -2.315 RESID 62 (I): H 8.490 8.490 8.464 0.026 RESID 63 (A): N 129.400 129.400 132.812 -3.412 RESID 63 (A): HA 4.310 4.310 4.264 0.046 RESID 63 (A): CA 51.900 51.900 55.028 -3.128 RESID 63 (A): CB 20.600 20.600 19.416 1.184 RESID 63 (A): H 8.100 8.100 8.995 -0.895 RESID 64 (R): N 120.500 120.500 117.886 2.614 RESID 64 (R): HA 4.290 4.290 4.390 -0.100 RESID 64 (R): CA 56.200 56.200 56.251 -0.051 RESID 64 (R): CB 30.500 30.500 30.597 -0.097 RESID 64 (R): H 8.140 8.140 8.607 -0.467 RESID 65 (G): N 110.500 110.500 109.869 0.631 RESID 65 (G): CA 45.100 45.100 45.114 -0.014 RESID 65 (G): H 8.040 8.040 7.825 0.215 RESID 66 (D): N 120.700 120.700 120.595 0.105 RESID 66 (D): HA 4.610 4.610 4.784 -0.174 RESID 66 (D): CA 53.300 53.300 53.806 -0.506 RESID 66 (D): CB 37.600 37.600 41.148 -3.547 RESID 66 (D): H 8.380 8.380 6.873 1.507 RESID 67 (W): N 120.100 120.100 123.898 -3.798 RESID 67 (W): HA 4.760 4.760 5.057 -0.297 RESID 67 (W): CA 57.200 57.200 58.209 -1.009 RESID 67 (W): CB 29.100 29.100 29.612 -0.512 RESID 67 (W): H 7.950 7.950 8.036 -0.086 RESID 68 (N): N 118.400 118.400 117.974 0.426 RESID 68 (N): HA 4.790 4.790 4.942 -0.152 RESID 68 (N): CA 52.800 52.800 53.741 -0.941 RESID 68 (N): CB 39.300 39.300 40.329 -1.029 RESID 68 (N): H 8.180 8.180 8.536 -0.356 RESID 69 (D): N 118.500 118.500 118.951 -0.451 RESID 69 (D): HA 4.620 4.620 4.431 0.189 RESID 69 (D): CA 53.200 53.200 56.333 -3.133 RESID 69 (D): CB 38.000 38.000 41.248 -3.248 RESID 69 (D): H 8.130 8.130 8.564 -0.434 RESID 70 (D): N 120.500 120.500 120.947 -0.447 RESID 70 (D): HA 5.100 5.100 5.024 0.076 RESID 70 (D): CA 52.500 52.500 53.454 -0.954 RESID 70 (D): CB 42.600 42.600 42.205 0.395 RESID 70 (D): H 8.140 8.140 8.389 -0.249 RESID 71 (Y): N 118.900 118.900 123.848 -4.948 RESID 71 (Y): HA 5.210 5.210 4.835 0.375 RESID 71 (Y): CA 56.300 56.300 57.197 -0.897 RESID 71 (Y): CB 42.200 42.200 42.648 -0.448 RESID 71 (Y): H 8.450 8.450 8.280 0.170 RESID 72 (C): N 119.800 119.800 122.882 -3.082 RESID 72 (C): HA 4.900 4.900 4.438 0.462 RESID 72 (C): CA 53.400 53.400 59.506 -6.106 RESID 72 (C): CB 37.200 37.200 29.007 8.193 RESID 72 (C): H 9.330 9.330 8.523 0.807 RESID 73 (T): N 112.700 112.700 114.712 -2.012 RESID 73 (T): HA 4.440 4.440 4.398 0.042 RESID 73 (T): CA 62.300 62.300 61.164 1.136 RESID 73 (T): CB 71.300 71.300 69.614 1.686 RESID 73 (T): H 9.980 9.980 8.676 1.304 RESID 74 (G): N 111.500 111.500 111.699 -0.199 RESID 74 (G): CA 45.300 45.300 46.581 -1.281 RESID 74 (G): H 8.530 8.530 7.697 0.833 RESID 75 (K): N 115.800 115.800 117.513 -1.713 RESID 75 (K): HA 4.090 4.090 4.574 -0.484 RESID 75 (K): CA 55.100 55.100 55.848 -0.748 RESID 75 (K): CB 34.200 34.200 34.213 -0.013 RESID 75 (K): H 7.880 7.880 7.563 0.317 RESID 76 (S): N 111.000 111.000 112.092 -1.092 RESID 76 (S): HA 4.200 4.200 3.907 0.293 RESID 76 (S): CA 61.300 61.300 56.333 4.968 RESID 76 (S): CB 64.300 64.300 64.736 -0.436 RESID 76 (S): H 6.510 6.510 6.659 -0.149 RESID 77 (S): N 117.300 117.300 115.012 2.288 RESID 77 (S): HA 4.210 4.210 4.269 -0.059 RESID 77 (S): CA 59.800 59.800 58.643 1.157 RESID 77 (S): CB 64.400 64.400 63.589 0.812 RESID 77 (S): H 9.070 9.070 8.226 0.844 RESID 78 (D): N 122.100 122.100 121.560 0.540 RESID 78 (D): HA 4.950 4.950 4.685 0.265 RESID 78 (D): CA 52.400 52.400 53.892 -1.492 RESID 78 (D): CB 40.800 40.800 43.898 -3.098 RESID 78 (D): H 8.340 8.340 7.557 0.783 RESID 79 (C): N 122.300 122.300 122.266 0.034 RESID 79 (C): HA 5.320 5.320 4.673 0.647 RESID 79 (C): CA 52.000 52.000 54.866 -2.866 RESID 79 (C): CB 39.300 39.300 27.529 11.771 RESID 79 (C): H 9.010 9.010 8.392 0.618 RESID 80 (P): HA 4.420 4.420 4.162 0.258 RESID 80 (P): CA 63.500 63.500 62.515 0.985 RESID 80 (P): CB 32.400 32.400 32.303 0.097 RESID 81 (W): N 120.500 120.500 122.790 -2.290 RESID 81 (W): HA 4.550 4.550 4.153 0.397 RESID 81 (W): CA 56.400 56.400 58.620 -2.220 RESID 81 (W): CB 29.500 29.500 28.187 1.313 RESID 81 (W): H 8.400 8.400 7.524 0.876 RESID 82 (N): N 120.400 120.400 113.213 7.187 RESID 82 (N): HA 4.750 4.750 4.577 0.173 RESID 82 (N): CA 53.100 53.100 53.822 -0.722 RESID 82 (N): CB 39.000 39.000 36.407 2.593 RESID 82 (N): H 8.040 8.040 8.101 -0.061 N HA C CA CB H RESID 3 (P): ----- -0.338 ----- 0.477 0.026 ----- RESID 4 (V): 0.876 -0.181 ----- 2.346 -2.136 0.538 RESID 5 (C): 4.875 0.566 ----- -7.107 ----- 0.554 RESID 6 (G): 3.937 ----- ----- ----- ----- 0.369 RESID 7 (N): 2.812 -0.063 ----- ----- ----- 0.273 RESID 8 (K): -2.881 -0.650 ----- -1.363 1.765 0.979 RESID 9 (I): 1.574 -0.192 ----- 0.352 ----- -0.141 RESID 10 (L): 7.171 0.025 ----- 0.129 ----- 0.374 RESID 11 (E): 12.474 0.138 ----- ----- -2.378 0.092 RESID 12 (Q): -1.363 -0.152 ----- 2.748 3.011 0.404 RESID 13 (G): 2.012 ----- ----- ----- ----- 0.190 RESID 14 (E): 1.504 0.213 ----- ----- -0.641 -0.070 RESID 15 (D): 3.240 0.293 ----- ----- ----- -0.061 RESID 16 (C): -2.052 -0.108 ----- -4.578 ----- -0.266 RESID 17 (D): -3.063 -0.460 ----- 2.269 ----- 0.192 RESID 18 (C): 1.268 0.452 ----- -4.297 17.218 0.509 RESID 19 (G): -1.376 ----- ----- ----- ----- -0.304 RESID 20 (S): 2.984 -0.017 ----- ----- -1.549 0.858 RESID 21 (P): ----- -0.115 ----- -2.261 ----- ----- RESID 22 (A): -0.918 -0.172 ----- 0.927 -0.706 -0.034 RESID 23 (N): -2.821 0.038 ----- 0.339 0.429 -0.436 RESID 24 (C): -0.844 0.431 ----- ----- 17.109 -0.356 RESID 25 (Q): 2.561 0.294 ----- -0.117 2.575 0.879 RESID 26 (D): -2.213 0.106 ----- ----- -0.335 -0.191 RESID 27 (R): 2.626 0.045 ----- -0.761 0.160 0.445 RESID 28 (C): -2.305 0.000 ----- -5.681 ----- -0.170 RESID 29 (C): -0.424 0.067 ----- ----- ----- -0.027 RESID 30 (N): 5.632 -0.335 ----- ----- -4.245 0.754 RESID 31 (A): -0.454 -0.336 ----- 0.200 0.766 0.030 RESID 32 (A): -5.334 0.108 ----- -0.370 0.298 -0.084 RESID 33 (T): -6.430 0.075 ----- -1.234 0.591 0.147 RESID 34 (C): -4.443 -0.231 ----- ----- ----- 0.875 RESID 35 (K): -0.586 -0.220 ----- 0.522 ----- -0.379 RESID 36 (L): -3.436 ----- ----- ----- ----- -0.093 RESID 37 (T): -3.206 -0.092 ----- -1.179 ----- -0.005 RESID 38 (P): ----- 0.231 ----- 0.595 ----- ----- RESID 39 (G): -0.300 ----- ----- 0.376 ----- 0.178 RESID 40 (S): 0.663 -0.173 ----- 1.042 -0.940 0.229 RESID 41 (Q): -1.552 -0.244 ----- 0.848 0.969 0.931 RESID 42 (C): 0.037 0.116 ----- -4.371 ----- 0.455 RESID 43 (N): -2.109 0.231 ----- -1.024 ----- 0.073 RESID 44 (Y): -2.096 0.151 ----- -0.965 0.794 0.085 RESID 45 (G): -4.347 ----- ----- -0.417 ----- 0.422 RESID 46 (E): 1.003 0.230 ----- -0.600 -0.589 0.697 RESID 47 (C): -4.009 0.520 ----- -3.082 15.100 1.057 RESID 48 (C): 2.113 0.846 ----- -6.053 18.820 0.278 RESID 49 (D): 0.010 0.185 ----- -1.014 -0.294 1.401 RESID 50 (Q): 3.661 0.004 ----- -0.196 -0.464 0.549 RESID 51 (C): -8.280 0.458 ----- ----- 17.557 0.277 RESID 52 (R): 2.771 0.190 ----- 1.037 -0.900 0.748 RESID 53 (F): -2.385 0.551 ----- -2.208 -1.013 0.039 RESID 54 (K): -0.336 0.033 ----- 1.109 1.378 -0.141 RESID 55 (K): -7.175 0.068 ----- -0.173 0.182 -0.163 RESID 56 (A): -1.117 -0.020 ----- -0.779 -0.385 0.258 RESID 57 (G): -2.497 ----- ----- 0.237 ----- 0.024 RESID 58 (T): -2.830 -0.146 ----- 0.057 0.470 -0.059 RESID 59 (V): 2.840 0.232 ----- 1.821 0.076 0.637 RESID 60 (C): -4.562 0.437 ----- -3.477 15.329 0.780 RESID 61 (R): 4.903 -0.298 ----- ----- ----- 0.314 RESID 62 (I): 8.264 -0.464 ----- -0.392 -2.315 0.026 RESID 63 (A): -3.412 0.046 ----- -3.128 1.184 -0.895 RESID 64 (R): 2.614 -0.100 ----- -0.051 -0.097 -0.467 RESID 65 (G): 0.631 ----- ----- -0.014 ----- 0.215 RESID 66 (D): 0.105 -0.174 ----- -0.506 -3.547 1.507 RESID 67 (W): -3.798 -0.297 ----- -1.009 -0.512 -0.086 RESID 68 (N): 0.426 -0.152 ----- -0.941 -1.029 -0.356 RESID 69 (D): -0.451 0.189 ----- -3.133 -3.248 -0.434 RESID 70 (D): -0.447 0.076 ----- -0.954 0.395 -0.249 RESID 71 (Y): -4.948 0.375 ----- -0.897 -0.448 0.170 RESID 72 (C): -3.082 0.462 ----- -6.106 8.193 0.807 RESID 73 (T): -2.012 0.042 ----- 1.136 1.686 1.304 RESID 74 (G): -0.199 ----- ----- -1.281 ----- 0.833 RESID 75 (K): -1.713 -0.484 ----- -0.748 -0.013 0.317 RESID 76 (S): -1.092 0.293 ----- 4.968 -0.436 -0.149 RESID 77 (S): 2.288 -0.059 ----- 1.157 0.812 0.844 RESID 78 (D): 0.540 0.265 ----- -1.492 -3.098 0.783 RESID 79 (C): 0.034 0.647 ----- -2.866 11.771 0.618 RESID 80 (P): ----- 0.258 ----- 0.985 0.097 ----- RESID 81 (W): -2.290 0.397 ----- -2.220 1.313 0.876 RESID 82 (N): 7.187 0.173 ----- -0.722 2.593 -0.061 DATA CS_STAT_INFO N RMS: 3.558 ppm Count: 76 Average Difference: 0.205 +/- 3.576 ppm DATA CS_STAT_INFO HA RMS: 0.345 ppm Count: 88 Average Difference: -0.114 +/- 0.328 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.335 ppm Count: 65 Average Difference: 0.834 +/- 2.198 ppm DATA CS_STAT_INFO CB RMS: 6.135 ppm Count: 54 Average Difference: -2.062 +/- 5.832 ppm DATA CS_STAT_INFO HN RMS: 0.547 ppm Count: 76 Average Difference: -0.270 +/- 0.479 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.820 4.820 4.632 0.188 RESID 2 (P): CA 61.900 61.900 62.096 -0.196 RESID 3 (P): HA 4.110 4.110 4.305 -0.195 RESID 3 (P): CA 63.200 63.200 63.027 0.173 RESID 3 (P): CB 30.800 30.800 30.180 0.620 RESID 4 (V): N 121.900 121.900 121.337 0.563 RESID 4 (V): HA 4.180 4.180 4.247 -0.067 RESID 4 (V): CA 62.700 62.700 59.733 2.967 RESID 4 (V): CB 31.800 31.800 34.647 -2.847 RESID 4 (V): H 8.200 8.200 8.282 -0.082 RESID 5 (C): N 133.000 133.000 125.202 7.798 RESID 5 (C): HA 5.000 5.000 4.473 0.527 RESID 5 (C): CA 53.100 53.100 59.366 -6.266 RESID 5 (C): H 9.470 9.470 8.294 1.176 RESID 6 (G): N 121.200 121.200 116.122 5.078 RESID 6 (G): H 9.580 9.580 8.410 1.170 RESID 7 (N): N 120.500 120.500 118.057 2.443 RESID 7 (N): HA 4.730 4.730 4.808 -0.078 RESID 7 (N): H 8.270 8.270 7.981 0.289 RESID 8 (K): N 113.600 113.600 116.129 -2.529 RESID 8 (K): HA 3.380 3.380 3.994 -0.614 RESID 8 (K): CA 56.800 56.800 57.911 -1.111 RESID 8 (K): CB 33.000 33.000 31.328 1.672 RESID 8 (K): H 8.800 8.800 8.126 0.674 RESID 9 (I): N 119.200 119.200 118.358 0.842 RESID 9 (I): HA 4.240 4.240 4.277 -0.037 RESID 9 (I): CA 59.700 59.700 59.344 0.356 RESID 9 (I): H 7.500 7.500 7.607 -0.107 RESID 10 (L): N 135.300 135.300 121.883 13.417 RESID 10 (L): HA 4.510 4.510 4.620 -0.110 RESID 10 (L): CA 55.700 55.700 54.023 1.677 RESID 10 (L): H 9.270 9.270 8.545 0.725 RESID 11 (E): N 131.700 131.700 122.910 8.790 RESID 11 (E): HA 4.610 4.610 3.920 0.690 RESID 11 (E): CB 29.100 29.100 29.003 0.097 RESID 11 (E): H 9.070 9.070 8.210 0.860 RESID 12 (Q): N 120.500 120.500 115.983 4.517 RESID 12 (Q): HA 4.060 4.060 4.038 0.022 RESID 12 (Q): CA 57.800 57.800 56.072 1.728 RESID 12 (Q): CB 29.700 29.700 27.401 2.300 RESID 12 (Q): H 8.420 8.420 8.215 0.205 RESID 13 (G): N 113.400 113.400 105.931 7.469 RESID 13 (G): H 8.840 8.840 8.301 0.539 RESID 14 (E): N 119.900 119.900 120.481 -0.581 RESID 14 (E): HA 4.640 4.640 4.451 0.189 RESID 14 (E): CB 29.800 29.800 30.865 -1.065 RESID 14 (E): H 8.180 8.180 8.734 -0.554 RESID 15 (D): N 119.300 119.300 116.804 2.496 RESID 15 (D): HA 4.790 4.790 4.587 0.203 RESID 15 (D): H 8.790 8.790 8.598 0.192 RESID 16 (C): N 114.200 114.200 117.340 -3.140 RESID 16 (C): HA 4.400 4.400 4.649 -0.249 RESID 16 (C): CA 53.900 53.900 57.565 -3.665 RESID 16 (C): H 7.780 7.780 7.878 -0.098 RESID 17 (D): N 116.500 116.500 125.503 -9.003 RESID 17 (D): HA 4.610 4.610 4.903 -0.293 RESID 17 (D): CA 55.300 55.300 52.914 2.386 RESID 17 (D): H 8.240 8.240 8.555 -0.315 RESID 18 (C): N 121.400 121.400 122.132 -0.732 RESID 18 (C): HA 5.180 5.180 4.708 0.472 RESID 18 (C): CA 54.500 54.500 58.898 -4.398 RESID 18 (C): CB 47.900 47.900 30.965 16.935 RESID 18 (C): H 9.110 9.110 8.547 0.563 RESID 19 (G): N 109.200 109.200 111.691 -2.491 RESID 19 (G): H 8.350 8.350 8.814 -0.464 RESID 20 (S): N 117.000 117.000 114.053 2.947 RESID 20 (S): HA 4.790 4.790 4.796 -0.006 RESID 20 (S): CB 62.800 62.800 64.969 -2.169 RESID 20 (S): H 8.630 8.630 7.867 0.763 RESID 21 (P): HA 4.120 4.120 4.287 -0.167 RESID 21 (P): CA 63.100 63.100 65.232 -2.132 RESID 22 (A): N 116.400 116.400 118.151 -1.751 RESID 22 (A): HA 4.190 4.190 4.332 -0.142 RESID 22 (A): CA 54.100 54.100 53.343 0.757 RESID 22 (A): CB 18.700 18.700 19.254 -0.554 RESID 22 (A): H 8.020 8.020 7.797 0.223 RESID 23 (N): N 113.600 113.600 116.482 -2.882 RESID 23 (N): HA 4.880 4.880 4.832 0.048 RESID 23 (N): CA 53.000 53.000 52.748 0.252 RESID 23 (N): CB 40.500 40.500 39.885 0.615 RESID 23 (N): H 7.620 7.620 7.910 -0.290 RESID 24 (C): N 121.000 121.000 122.853 -1.853 RESID 24 (C): HA 4.770 4.770 4.309 0.461 RESID 24 (C): CB 42.600 42.600 25.373 17.227 RESID 24 (C): H 7.790 7.790 8.155 -0.365 RESID 25 (Q): N 129.500 129.500 127.167 2.333 RESID 25 (Q): HA 4.610 4.610 4.186 0.424 RESID 25 (Q): CA 55.400 55.400 55.858 -0.458 RESID 25 (Q): CB 29.700 29.700 27.034 2.666 RESID 25 (Q): H 9.270 9.270 8.512 0.758 RESID 26 (D): N 119.600 119.600 121.472 -1.872 RESID 26 (D): HA 4.890 4.890 4.831 0.059 RESID 26 (D): CB 42.700 42.700 43.101 -0.401 RESID 26 (D): H 7.670 7.670 8.522 -0.852 RESID 27 (R): N 125.100 125.100 123.142 1.958 RESID 27 (R): HA 4.230 4.230 4.112 0.118 RESID 27 (R): CA 57.600 57.600 58.012 -0.412 RESID 27 (R): CB 29.700 29.700 30.253 -0.553 RESID 27 (R): H 9.050 9.050 8.554 0.496 RESID 28 (C): N 115.300 115.300 117.257 -1.957 RESID 28 (C): HA 4.740 4.740 4.787 -0.047 RESID 28 (C): CA 52.600 52.600 57.333 -4.733 RESID 28 (C): H 7.880 7.880 7.901 -0.021 RESID 29 (C): N 118.400 118.400 120.257 -1.857 RESID 29 (C): HA 4.790 4.790 4.952 -0.162 RESID 29 (C): H 7.650 7.650 7.777 -0.127 RESID 30 (N): N 127.300 127.300 122.473 4.827 RESID 30 (N): HA 4.690 4.690 5.018 -0.328 RESID 30 (N): CB 37.600 37.600 41.422 -3.822 RESID 30 (N): H 9.040 9.040 8.311 0.729 RESID 31 (A): N 128.800 128.800 130.211 -1.411 RESID 31 (A): HA 4.310 4.310 4.160 0.150 RESID 31 (A): CA 54.200 54.200 54.657 -0.457 RESID 31 (A): CB 19.700 19.700 18.421 1.279 RESID 31 (A): H 8.510 8.510 8.868 -0.358 RESID 32 (A): N 113.300 113.300 118.823 -5.523 RESID 32 (A): HA 4.220 4.220 4.002 0.218 RESID 32 (A): CA 53.700 53.700 54.209 -0.509 RESID 32 (A): CB 19.300 19.300 18.987 0.313 RESID 32 (A): H 8.150 8.150 8.052 0.098 RESID 33 (T): N 104.100 104.100 111.455 -7.355 RESID 33 (T): HA 4.540 4.540 4.365 0.175 RESID 33 (T): CA 60.500 60.500 61.546 -1.046 RESID 33 (T): CB 70.900 70.900 70.264 0.636 RESID 33 (T): H 7.420 7.420 7.401 0.019 RESID 34 (C): N 115.600 115.600 120.390 -4.790 RESID 34 (C): HA 3.960 3.960 4.206 -0.246 RESID 34 (C): H 8.990 8.990 8.207 0.783 RESID 35 (K): N 115.000 115.000 115.831 -0.831 RESID 35 (K): HA 4.850 4.850 4.708 0.142 RESID 35 (K): CA 55.100 55.100 54.267 0.833 RESID 35 (K): H 7.310 7.310 7.721 -0.411 RESID 36 (L): N 119.000 119.000 121.165 -2.165 RESID 36 (L): H 8.630 8.630 8.470 0.160 RESID 37 (T): N 113.100 113.100 115.884 -2.784 RESID 37 (T): HA 4.250 4.250 4.325 -0.075 RESID 37 (T): CA 59.700 59.700 59.688 0.012 RESID 37 (T): H 8.120 8.120 8.112 0.008 RESID 38 (P): HA 4.380 4.380 4.212 0.168 RESID 38 (P): CA 64.700 64.700 64.158 0.542 RESID 39 (G): N 113.100 113.100 113.075 0.025 RESID 39 (G): CA 45.100 45.100 44.787 0.313 RESID 39 (G): H 8.820 8.820 8.519 0.301 RESID 40 (S): N 117.600 117.600 116.287 1.313 RESID 40 (S): HA 4.520 4.520 4.988 -0.468 RESID 40 (S): CA 59.000 59.000 57.804 1.196 RESID 40 (S): CB 63.700 63.700 65.576 -1.876 RESID 40 (S): H 8.200 8.200 7.792 0.408 RESID 41 (Q): N 120.700 120.700 120.666 0.034 RESID 41 (Q): HA 4.070 4.070 4.416 -0.346 RESID 41 (Q): CA 55.100 55.100 56.315 -1.215 RESID 41 (Q): CB 30.100 30.100 31.965 -1.865 RESID 41 (Q): H 9.150 9.150 8.350 0.800 RESID 42 (C): N 113.300 113.300 114.136 -0.836 RESID 42 (C): HA 4.530 4.530 4.137 0.393 RESID 42 (C): CA 53.600 53.600 57.092 -3.492 RESID 42 (C): H 7.630 7.630 7.286 0.344 RESID 43 (N): N 115.000 115.000 115.274 -0.274 RESID 43 (N): HA 4.880 4.880 4.626 0.254 RESID 43 (N): CA 53.000 53.000 53.659 -0.659 RESID 43 (N): H 8.840 8.840 8.765 0.075 RESID 44 (Y): N 117.400 117.400 119.334 -1.934 RESID 44 (Y): HA 4.920 4.920 4.828 0.092 RESID 44 (Y): CA 56.100 56.100 57.869 -1.769 RESID 44 (Y): CB 41.000 41.000 40.101 0.899 RESID 44 (Y): H 7.780 7.780 7.410 0.370 RESID 45 (G): N 109.700 109.700 111.819 -2.119 RESID 45 (G): CA 44.300 44.300 44.671 -0.371 RESID 45 (G): H 8.130 8.130 7.815 0.315 RESID 46 (E): N 120.800 120.800 119.643 1.157 RESID 46 (E): HA 4.300 4.300 4.073 0.227 RESID 46 (E): CA 58.500 58.500 59.032 -0.533 RESID 46 (E): CB 29.300 29.300 29.894 -0.594 RESID 46 (E): H 9.240 9.240 8.508 0.732 RESID 47 (C): N 112.400 112.400 117.845 -5.445 RESID 47 (C): HA 4.860 4.860 4.381 0.479 RESID 47 (C): CA 57.100 57.100 60.331 -3.231 RESID 47 (C): CB 41.200 41.200 26.378 14.822 RESID 47 (C): H 8.540 8.540 7.444 1.097 RESID 48 (C): N 123.200 123.200 121.187 2.013 RESID 48 (C): HA 5.170 5.170 4.313 0.857 RESID 48 (C): CA 54.700 54.700 60.614 -5.914 RESID 48 (C): CB 45.700 45.700 26.788 18.913 RESID 48 (C): H 7.850 7.850 7.593 0.257 RESID 49 (D): N 127.700 127.700 127.132 0.568 RESID 49 (D): HA 4.930 4.930 4.752 0.178 RESID 49 (D): CA 53.500 53.500 54.361 -0.861 RESID 49 (D): CB 42.400 42.400 42.620 -0.219 RESID 49 (D): H 9.700 9.700 8.389 1.311 RESID 50 (Q): N 126.800 126.800 122.676 4.124 RESID 50 (Q): HA 3.950 3.950 3.957 -0.007 RESID 50 (Q): CA 56.800 56.800 56.899 -0.099 RESID 50 (Q): CB 26.500 26.500 27.157 -0.657 RESID 50 (Q): H 9.500 9.500 8.906 0.594 RESID 51 (C): N 105.800 105.800 112.950 -7.150 RESID 51 (C): HA 4.640 4.640 4.158 0.482 RESID 51 (C): CB 43.200 43.200 25.090 18.110 RESID 51 (C): H 8.660 8.660 8.424 0.236 RESID 52 (R): N 121.000 121.000 117.807 3.193 RESID 52 (R): HA 4.680 4.680 4.427 0.253 RESID 52 (R): CA 55.300 55.300 54.146 1.154 RESID 52 (R): CB 33.100 33.100 34.392 -1.292 RESID 52 (R): H 7.980 7.980 7.142 0.838 RESID 53 (F): N 120.300 120.300 122.261 -1.961 RESID 53 (F): HA 5.040 5.040 4.499 0.541 RESID 53 (F): CA 56.100 56.100 57.222 -1.122 RESID 53 (F): CB 38.200 38.200 39.209 -1.009 RESID 53 (F): H 8.400 8.400 8.485 -0.085 RESID 54 (K): N 123.300 123.300 125.443 -2.143 RESID 54 (K): HA 4.260 4.260 4.118 0.142 RESID 54 (K): CA 57.500 57.500 56.661 0.839 RESID 54 (K): CB 34.200 34.200 32.463 1.737 RESID 54 (K): H 8.530 8.530 8.797 -0.267 RESID 55 (K): N 119.400 119.400 124.993 -5.593 RESID 55 (K): HA 4.110 4.110 4.014 0.096 RESID 55 (K): CA 56.500 56.500 56.463 0.037 RESID 55 (K): CB 33.300 33.300 33.132 0.168 RESID 55 (K): H 8.440 8.440 8.403 0.037 RESID 56 (A): N 126.700 126.700 129.266 -2.566 RESID 56 (A): HA 3.930 3.930 3.981 -0.051 RESID 56 (A): CA 52.900 52.900 53.715 -0.815 RESID 56 (A): CB 18.100 18.100 18.428 -0.328 RESID 56 (A): H 8.930 8.930 8.747 0.183 RESID 57 (G): N 109.300 109.300 111.522 -2.222 RESID 57 (G): CA 45.100 45.100 44.862 0.238 RESID 57 (G): H 8.460 8.460 8.427 0.033 RESID 58 (T): N 117.200 117.200 120.013 -2.813 RESID 58 (T): HA 4.260 4.260 4.455 -0.195 RESID 58 (T): CA 63.300 63.300 62.627 0.673 RESID 58 (T): CB 69.600 69.600 68.641 0.959 RESID 58 (T): H 7.660 7.660 7.786 -0.126 RESID 59 (V): N 130.400 130.400 127.420 2.980 RESID 59 (V): HA 3.900 3.900 3.684 0.216 RESID 59 (V): CA 64.400 64.400 63.447 0.953 RESID 59 (V): CB 31.900 31.900 32.160 -0.260 RESID 59 (V): H 9.190 9.190 8.473 0.717 RESID 60 (C): N 121.800 121.800 127.075 -5.275 RESID 60 (C): HA 5.050 5.050 4.629 0.421 RESID 60 (C): CA 54.400 54.400 58.241 -3.841 RESID 60 (C): CB 43.000 43.000 27.369 15.631 RESID 60 (C): H 9.130 9.130 8.195 0.935 RESID 61 (R): N 124.100 124.100 118.000 6.100 RESID 61 (R): HA 4.360 4.360 4.699 -0.339 RESID 61 (R): H 7.580 7.580 7.382 0.198 RESID 62 (I): N 126.200 126.200 116.108 10.092 RESID 62 (I): HA 4.090 4.090 4.516 -0.426 RESID 62 (I): CA 60.300 60.300 60.888 -0.588 RESID 62 (I): CB 38.700 38.700 41.241 -2.541 RESID 62 (I): H 8.490 8.490 8.363 0.127 RESID 63 (A): N 129.400 129.400 132.732 -3.332 RESID 63 (A): HA 4.310 4.310 4.290 0.020 RESID 63 (A): CA 51.900 51.900 54.730 -2.830 RESID 63 (A): CB 20.600 20.600 19.309 1.291 RESID 63 (A): H 8.100 8.100 8.942 -0.842 RESID 64 (R): N 120.500 120.500 119.001 1.499 RESID 64 (R): HA 4.290 4.290 4.412 -0.122 RESID 64 (R): CA 56.200 56.200 56.126 0.074 RESID 64 (R): CB 30.500 30.500 30.623 -0.123 RESID 64 (R): H 8.140 8.140 8.675 -0.535 RESID 65 (G): N 110.500 110.500 109.591 0.909 RESID 65 (G): CA 45.100 45.100 45.064 0.036 RESID 65 (G): H 8.040 8.040 7.925 0.115 RESID 66 (D): N 120.700 120.700 120.345 0.355 RESID 66 (D): HA 4.610 4.610 4.645 -0.035 RESID 66 (D): CA 53.300 53.300 53.880 -0.580 RESID 66 (D): CB 37.600 37.600 40.820 -3.220 RESID 66 (D): H 8.380 8.380 6.934 1.446 RESID 67 (W): N 120.100 120.100 123.278 -3.178 RESID 67 (W): HA 4.760 4.760 5.080 -0.320 RESID 67 (W): CA 57.200 57.200 58.018 -0.818 RESID 67 (W): CB 29.100 29.100 29.541 -0.441 RESID 67 (W): H 7.950 7.950 7.910 0.040 RESID 68 (N): N 118.400 118.400 117.836 0.564 RESID 68 (N): HA 4.790 4.790 4.966 -0.176 RESID 68 (N): CA 52.800 52.800 53.735 -0.935 RESID 68 (N): CB 39.300 39.300 40.484 -1.184 RESID 68 (N): H 8.180 8.180 8.569 -0.389 RESID 69 (D): N 118.500 118.500 118.842 -0.342 RESID 69 (D): HA 4.620 4.620 4.432 0.188 RESID 69 (D): CA 53.200 53.200 56.362 -3.162 RESID 69 (D): CB 38.000 38.000 41.267 -3.267 RESID 69 (D): H 8.130 8.130 8.609 -0.479 RESID 70 (D): N 120.500 120.500 120.908 -0.408 RESID 70 (D): HA 5.100 5.100 4.940 0.160 RESID 70 (D): CA 52.500 52.500 53.538 -1.038 RESID 70 (D): CB 42.600 42.600 42.208 0.392 RESID 70 (D): H 8.140 8.140 8.120 0.020 RESID 71 (Y): N 118.900 118.900 123.922 -5.022 RESID 71 (Y): HA 5.210 5.210 4.857 0.353 RESID 71 (Y): CA 56.300 56.300 57.271 -0.971 RESID 71 (Y): CB 42.200 42.200 42.816 -0.616 RESID 71 (Y): H 8.450 8.450 8.228 0.222 RESID 72 (C): N 119.800 119.800 120.476 -0.676 RESID 72 (C): HA 4.900 4.900 4.393 0.507 RESID 72 (C): CA 53.400 53.400 60.089 -6.689 RESID 72 (C): CB 37.200 37.200 28.758 8.442 RESID 72 (C): H 9.330 9.330 8.471 0.859 RESID 73 (T): N 112.700 112.700 112.388 0.312 RESID 73 (T): HA 4.440 4.440 4.403 0.037 RESID 73 (T): CA 62.300 62.300 61.546 0.754 RESID 73 (T): CB 71.300 71.300 70.018 1.282 RESID 73 (T): H 9.980 9.980 8.710 1.270 RESID 74 (G): N 111.500 111.500 111.451 0.049 RESID 74 (G): CA 45.300 45.300 46.467 -1.167 RESID 74 (G): H 8.530 8.530 8.092 0.438 RESID 75 (K): N 115.800 115.800 115.065 0.735 RESID 75 (K): HA 4.090 4.090 4.629 -0.539 RESID 75 (K): CA 55.100 55.100 55.797 -0.697 RESID 75 (K): CB 34.200 34.200 34.410 -0.210 RESID 75 (K): H 7.880 7.880 7.529 0.351 RESID 76 (S): N 111.000 111.000 113.466 -2.466 RESID 76 (S): HA 4.200 4.200 3.974 0.226 RESID 76 (S): CA 61.300 61.300 56.746 4.554 RESID 76 (S): CB 64.300 64.300 66.332 -2.031 RESID 76 (S): H 6.510 6.510 6.768 -0.258 RESID 77 (S): N 117.300 117.300 115.776 1.524 RESID 77 (S): HA 4.210 4.210 4.237 -0.027 RESID 77 (S): CA 59.800 59.800 58.907 0.893 RESID 77 (S): CB 64.400 64.400 63.546 0.854 RESID 77 (S): H 9.070 9.070 8.366 0.704 RESID 78 (D): N 122.100 122.100 121.737 0.363 RESID 78 (D): HA 4.950 4.950 4.595 0.355 RESID 78 (D): CA 52.400 52.400 53.569 -1.169 RESID 78 (D): CB 40.800 40.800 43.803 -3.003 RESID 78 (D): H 8.340 8.340 7.529 0.811 RESID 79 (C): N 122.300 122.300 122.712 -0.412 RESID 79 (C): HA 5.320 5.320 4.685 0.635 RESID 79 (C): CA 52.000 52.000 54.997 -2.997 RESID 79 (C): CB 39.300 39.300 27.503 11.797 RESID 79 (C): H 9.010 9.010 8.359 0.651 RESID 80 (P): HA 4.420 4.420 4.113 0.307 RESID 80 (P): CA 63.500 63.500 62.751 0.749 RESID 80 (P): CB 32.400 32.400 33.064 -0.664 RESID 81 (W): N 120.500 120.500 121.084 -0.584 RESID 81 (W): HA 4.550 4.550 4.265 0.285 RESID 81 (W): CA 56.400 56.400 57.798 -1.398 RESID 81 (W): CB 29.500 29.500 28.571 0.929 RESID 81 (W): H 8.400 8.400 7.506 0.894 RESID 82 (N): N 120.400 120.400 111.814 8.586 RESID 82 (N): HA 4.750 4.750 4.387 0.363 RESID 82 (N): CA 53.100 53.100 54.171 -1.071 RESID 82 (N): CB 39.000 39.000 36.945 2.055 RESID 82 (N): H 8.040 8.040 8.430 -0.390 N HA C CA CB H RESID 3 (P): ----- -0.195 ----- 0.173 0.620 ----- RESID 4 (V): 0.563 -0.067 ----- 2.967 -2.847 -0.082 RESID 5 (C): 7.798 0.527 ----- -6.266 ----- 1.176 RESID 6 (G): 5.078 ----- ----- ----- ----- 1.170 RESID 7 (N): 2.443 -0.078 ----- ----- ----- 0.289 RESID 8 (K): -2.529 -0.614 ----- -1.111 1.672 0.674 RESID 9 (I): 0.842 -0.037 ----- 0.356 ----- -0.107 RESID 10 (L): 13.417 -0.110 ----- 1.677 ----- 0.725 RESID 11 (E): 8.790 0.690 ----- ----- 0.097 0.860 RESID 12 (Q): 4.517 0.022 ----- 1.728 2.300 0.205 RESID 13 (G): 7.469 ----- ----- ----- ----- 0.539 RESID 14 (E): -0.581 0.189 ----- ----- -1.065 -0.554 RESID 15 (D): 2.496 0.203 ----- ----- ----- 0.192 RESID 16 (C): -3.140 -0.249 ----- -3.665 ----- -0.098 RESID 17 (D): -9.003 -0.293 ----- 2.386 ----- -0.315 RESID 18 (C): -0.732 0.472 ----- -4.398 16.935 0.563 RESID 19 (G): -2.491 ----- ----- ----- ----- -0.464 RESID 20 (S): 2.947 -0.006 ----- ----- -2.169 0.763 RESID 21 (P): ----- -0.167 ----- -2.132 ----- ----- RESID 22 (A): -1.751 -0.142 ----- 0.757 -0.554 0.223 RESID 23 (N): -2.882 0.048 ----- 0.252 0.615 -0.290 RESID 24 (C): -1.853 0.461 ----- ----- 17.227 -0.365 RESID 25 (Q): 2.333 0.424 ----- -0.458 2.666 0.758 RESID 26 (D): -1.872 0.059 ----- ----- -0.401 -0.852 RESID 27 (R): 1.958 0.118 ----- -0.412 -0.553 0.496 RESID 28 (C): -1.957 -0.047 ----- -4.733 ----- -0.021 RESID 29 (C): -1.857 -0.162 ----- ----- ----- -0.127 RESID 30 (N): 4.827 -0.328 ----- ----- -3.822 0.729 RESID 31 (A): -1.411 0.150 ----- -0.457 1.279 -0.358 RESID 32 (A): -5.523 0.218 ----- -0.509 0.313 0.098 RESID 33 (T): -7.355 0.175 ----- -1.046 0.636 0.019 RESID 34 (C): -4.790 -0.246 ----- ----- ----- 0.783 RESID 35 (K): -0.831 0.142 ----- 0.833 ----- -0.411 RESID 36 (L): -2.165 ----- ----- ----- ----- 0.160 RESID 37 (T): -2.784 -0.075 ----- 0.012 ----- 0.008 RESID 38 (P): ----- 0.168 ----- 0.542 ----- ----- RESID 39 (G): 0.025 ----- ----- 0.313 ----- 0.301 RESID 40 (S): 1.313 -0.468 ----- 1.196 -1.876 0.408 RESID 41 (Q): 0.034 -0.346 ----- -1.215 -1.865 0.800 RESID 42 (C): -0.836 0.393 ----- -3.492 ----- 0.344 RESID 43 (N): -0.274 0.254 ----- -0.659 ----- 0.075 RESID 44 (Y): -1.934 0.092 ----- -1.769 0.899 0.370 RESID 45 (G): -2.119 ----- ----- -0.371 ----- 0.315 RESID 46 (E): 1.157 0.227 ----- -0.533 -0.594 0.732 RESID 47 (C): -5.445 0.479 ----- -3.231 14.822 1.097 RESID 48 (C): 2.013 0.857 ----- -5.914 18.913 0.257 RESID 49 (D): 0.568 0.178 ----- -0.861 -0.219 1.311 RESID 50 (Q): 4.124 -0.007 ----- -0.099 -0.657 0.594 RESID 51 (C): -7.150 0.482 ----- ----- 18.110 0.236 RESID 52 (R): 3.193 0.253 ----- 1.154 -1.292 0.838 RESID 53 (F): -1.961 0.541 ----- -1.122 -1.009 -0.085 RESID 54 (K): -2.143 0.142 ----- 0.839 1.737 -0.267 RESID 55 (K): -5.593 0.096 ----- 0.037 0.168 0.037 RESID 56 (A): -2.566 -0.051 ----- -0.815 -0.328 0.183 RESID 57 (G): -2.222 ----- ----- 0.238 ----- 0.033 RESID 58 (T): -2.813 -0.195 ----- 0.673 0.959 -0.126 RESID 59 (V): 2.980 0.216 ----- 0.953 -0.260 0.717 RESID 60 (C): -5.275 0.421 ----- -3.841 15.631 0.935 RESID 61 (R): 6.100 -0.339 ----- ----- ----- 0.198 RESID 62 (I): 10.092 -0.426 ----- -0.588 -2.541 0.127 RESID 63 (A): -3.332 0.020 ----- -2.830 1.291 -0.842 RESID 64 (R): 1.499 -0.122 ----- 0.074 -0.123 -0.535 RESID 65 (G): 0.909 ----- ----- 0.036 ----- 0.115 RESID 66 (D): 0.355 -0.035 ----- -0.580 -3.220 1.446 RESID 67 (W): -3.178 -0.320 ----- -0.818 -0.441 0.040 RESID 68 (N): 0.564 -0.176 ----- -0.935 -1.184 -0.389 RESID 69 (D): -0.342 0.188 ----- -3.162 -3.267 -0.479 RESID 70 (D): -0.408 0.160 ----- -1.038 0.392 0.020 RESID 71 (Y): -5.022 0.353 ----- -0.971 -0.616 0.222 RESID 72 (C): -0.676 0.507 ----- -6.689 8.442 0.859 RESID 73 (T): 0.312 0.037 ----- 0.754 1.282 1.270 RESID 74 (G): 0.049 ----- ----- -1.167 ----- 0.438 RESID 75 (K): 0.735 -0.539 ----- -0.697 -0.210 0.351 RESID 76 (S): -2.466 0.226 ----- 4.554 -2.031 -0.258 RESID 77 (S): 1.524 -0.027 ----- 0.893 0.854 0.704 RESID 78 (D): 0.363 0.355 ----- -1.169 -3.003 0.811 RESID 79 (C): -0.412 0.635 ----- -2.997 11.797 0.651 RESID 80 (P): ----- 0.307 ----- 0.749 -0.664 ----- RESID 81 (W): -0.584 0.285 ----- -1.398 0.929 0.894 RESID 82 (N): 8.586 0.363 ----- -1.071 2.055 -0.390 DATA CS_STAT_INFO N RMS: 4.008 ppm Count: 76 Average Difference: 0.004 +/- 4.034 ppm DATA CS_STAT_INFO HA RMS: 0.353 ppm Count: 88 Average Difference: -0.129 +/- 0.330 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.200 ppm Count: 65 Average Difference: 0.789 +/- 2.070 ppm DATA CS_STAT_INFO CB RMS: 6.175 ppm Count: 54 Average Difference: -1.960 +/- 5.911 ppm DATA CS_STAT_INFO HN RMS: 0.585 ppm Count: 76 Average Difference: -0.273 +/- 0.521 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.820 4.820 4.412 0.408 RESID 2 (P): CA 61.900 61.900 64.591 -2.691 RESID 3 (P): HA 4.110 4.110 4.540 -0.430 RESID 3 (P): CA 63.200 63.200 62.600 0.600 RESID 3 (P): CB 30.800 30.800 31.266 -0.466 RESID 4 (V): N 121.900 121.900 120.144 1.756 RESID 4 (V): HA 4.180 4.180 4.281 -0.101 RESID 4 (V): CA 62.700 62.700 59.522 3.179 RESID 4 (V): CB 31.800 31.800 32.689 -0.889 RESID 4 (V): H 8.200 8.200 7.787 0.413 RESID 5 (C): N 133.000 133.000 127.248 5.752 RESID 5 (C): HA 5.000 5.000 4.619 0.381 RESID 5 (C): CA 53.100 53.100 59.124 -6.024 RESID 5 (C): H 9.470 9.470 8.776 0.694 RESID 6 (G): N 121.200 121.200 118.430 2.770 RESID 6 (G): H 9.580 9.580 9.171 0.409 RESID 7 (N): N 120.500 120.500 118.584 1.916 RESID 7 (N): HA 4.730 4.730 4.720 0.010 RESID 7 (N): H 8.270 8.270 8.312 -0.042 RESID 8 (K): N 113.600 113.600 117.239 -3.639 RESID 8 (K): HA 3.380 3.380 3.923 -0.543 RESID 8 (K): CA 56.800 56.800 58.010 -1.210 RESID 8 (K): CB 33.000 33.000 31.093 1.907 RESID 8 (K): H 8.800 8.800 8.295 0.505 RESID 9 (I): N 119.200 119.200 117.816 1.384 RESID 9 (I): HA 4.240 4.240 4.466 -0.226 RESID 9 (I): CA 59.700 59.700 59.433 0.267 RESID 9 (I): H 7.500 7.500 7.607 -0.107 RESID 10 (L): N 135.300 135.300 127.700 7.600 RESID 10 (L): HA 4.510 4.510 4.357 0.153 RESID 10 (L): CA 55.700 55.700 55.735 -0.035 RESID 10 (L): H 9.270 9.270 8.920 0.350 RESID 11 (E): N 131.700 131.700 120.563 11.137 RESID 11 (E): HA 4.610 4.610 4.424 0.186 RESID 11 (E): CB 29.100 29.100 31.980 -2.880 RESID 11 (E): H 9.070 9.070 9.024 0.046 RESID 12 (Q): N 120.500 120.500 121.942 -1.442 RESID 12 (Q): HA 4.060 4.060 4.183 -0.123 RESID 12 (Q): CA 57.800 57.800 55.269 2.531 RESID 12 (Q): CB 29.700 29.700 27.418 2.282 RESID 12 (Q): H 8.420 8.420 8.268 0.152 RESID 13 (G): N 113.400 113.400 111.010 2.390 RESID 13 (G): H 8.840 8.840 8.775 0.065 RESID 14 (E): N 119.900 119.900 120.209 -0.309 RESID 14 (E): HA 4.640 4.640 4.437 0.203 RESID 14 (E): CB 29.800 29.800 30.473 -0.673 RESID 14 (E): H 8.180 8.180 8.013 0.167 RESID 15 (D): N 119.300 119.300 115.956 3.344 RESID 15 (D): HA 4.790 4.790 4.545 0.245 RESID 15 (D): H 8.790 8.790 8.796 -0.006 RESID 16 (C): N 114.200 114.200 116.280 -2.080 RESID 16 (C): HA 4.400 4.400 4.524 -0.123 RESID 16 (C): CA 53.900 53.900 58.203 -4.303 RESID 16 (C): H 7.780 7.780 7.922 -0.142 RESID 17 (D): N 116.500 116.500 119.272 -2.772 RESID 17 (D): HA 4.610 4.610 4.987 -0.377 RESID 17 (D): CA 55.300 55.300 52.551 2.749 RESID 17 (D): H 8.240 8.240 8.010 0.230 RESID 18 (C): N 121.400 121.400 120.645 0.755 RESID 18 (C): HA 5.180 5.180 4.891 0.289 RESID 18 (C): CA 54.500 54.500 58.270 -3.770 RESID 18 (C): CB 47.900 47.900 29.891 18.009 RESID 18 (C): H 9.110 9.110 8.496 0.614 RESID 19 (G): N 109.200 109.200 112.699 -3.499 RESID 19 (G): H 8.350 8.350 8.768 -0.418 RESID 20 (S): N 117.000 117.000 113.074 3.926 RESID 20 (S): HA 4.790 4.790 4.815 -0.025 RESID 20 (S): CB 62.800 62.800 64.657 -1.857 RESID 20 (S): H 8.630 8.630 7.619 1.011 RESID 21 (P): HA 4.120 4.120 4.297 -0.177 RESID 21 (P): CA 63.100 63.100 64.933 -1.833 RESID 22 (A): N 116.400 116.400 118.859 -2.459 RESID 22 (A): HA 4.190 4.190 4.326 -0.136 RESID 22 (A): CA 54.100 54.100 53.193 0.907 RESID 22 (A): CB 18.700 18.700 19.474 -0.774 RESID 22 (A): H 8.020 8.020 7.991 0.029 RESID 23 (N): N 113.600 113.600 116.326 -2.726 RESID 23 (N): HA 4.880 4.880 4.843 0.037 RESID 23 (N): CA 53.000 53.000 52.363 0.637 RESID 23 (N): CB 40.500 40.500 39.103 1.397 RESID 23 (N): H 7.620 7.620 7.925 -0.305 RESID 24 (C): N 121.000 121.000 122.729 -1.729 RESID 24 (C): HA 4.770 4.770 4.305 0.465 RESID 24 (C): CB 42.600 42.600 25.017 17.584 RESID 24 (C): H 7.790 7.790 7.968 -0.178 RESID 25 (Q): N 129.500 129.500 127.787 1.713 RESID 25 (Q): HA 4.610 4.610 4.316 0.294 RESID 25 (Q): CA 55.400 55.400 55.580 -0.180 RESID 25 (Q): CB 29.700 29.700 27.366 2.334 RESID 25 (Q): H 9.270 9.270 8.381 0.889 RESID 26 (D): N 119.600 119.600 121.889 -2.289 RESID 26 (D): HA 4.890 4.890 4.843 0.047 RESID 26 (D): CB 42.700 42.700 42.774 -0.074 RESID 26 (D): H 7.670 7.670 7.981 -0.311 RESID 27 (R): N 125.100 125.100 120.499 4.601 RESID 27 (R): HA 4.230 4.230 4.107 0.123 RESID 27 (R): CA 57.600 57.600 58.384 -0.784 RESID 27 (R): CB 29.700 29.700 29.694 0.006 RESID 27 (R): H 9.050 9.050 8.587 0.463 RESID 28 (C): N 115.300 115.300 115.957 -0.657 RESID 28 (C): HA 4.740 4.740 4.609 0.131 RESID 28 (C): CA 52.600 52.600 57.969 -5.369 RESID 28 (C): H 7.880 7.880 7.926 -0.046 RESID 29 (C): N 118.400 118.400 118.570 -0.170 RESID 29 (C): HA 4.790 4.790 4.686 0.104 RESID 29 (C): H 7.650 7.650 7.715 -0.065 RESID 30 (N): N 127.300 127.300 121.871 5.429 RESID 30 (N): HA 4.690 4.690 5.032 -0.342 RESID 30 (N): CB 37.600 37.600 41.982 -4.382 RESID 30 (N): H 9.040 9.040 8.205 0.835 RESID 31 (A): N 128.800 128.800 129.558 -0.758 RESID 31 (A): HA 4.310 4.310 4.613 -0.303 RESID 31 (A): CA 54.200 54.200 54.340 -0.140 RESID 31 (A): CB 19.700 19.700 18.850 0.850 RESID 31 (A): H 8.510 8.510 8.723 -0.213 RESID 32 (A): N 113.300 113.300 120.476 -7.176 RESID 32 (A): HA 4.220 4.220 4.062 0.158 RESID 32 (A): CA 53.700 53.700 54.491 -0.791 RESID 32 (A): CB 19.300 19.300 18.990 0.310 RESID 32 (A): H 8.150 8.150 8.175 -0.025 RESID 33 (T): N 104.100 104.100 109.515 -5.415 RESID 33 (T): HA 4.540 4.540 4.458 0.082 RESID 33 (T): CA 60.500 60.500 61.560 -1.060 RESID 33 (T): CB 70.900 70.900 70.101 0.799 RESID 33 (T): H 7.420 7.420 7.289 0.131 RESID 34 (C): N 115.600 115.600 120.637 -5.037 RESID 34 (C): HA 3.960 3.960 4.216 -0.256 RESID 34 (C): H 8.990 8.990 8.183 0.807 RESID 35 (K): N 115.000 115.000 116.011 -1.011 RESID 35 (K): HA 4.850 4.850 4.859 -0.009 RESID 35 (K): CA 55.100 55.100 54.689 0.411 RESID 35 (K): H 7.310 7.310 7.696 -0.386 RESID 36 (L): N 119.000 119.000 121.700 -2.700 RESID 36 (L): H 8.630 8.630 8.764 -0.134 RESID 37 (T): N 113.100 113.100 116.900 -3.800 RESID 37 (T): HA 4.250 4.250 4.788 -0.538 RESID 37 (T): CA 59.700 59.700 59.071 0.629 RESID 37 (T): H 8.120 8.120 8.338 -0.218 RESID 38 (P): HA 4.380 4.380 4.247 0.133 RESID 38 (P): CA 64.700 64.700 64.269 0.431 RESID 39 (G): N 113.100 113.100 113.725 -0.625 RESID 39 (G): CA 45.100 45.100 45.074 0.026 RESID 39 (G): H 8.820 8.820 8.496 0.324 RESID 40 (S): N 117.600 117.600 117.882 -0.282 RESID 40 (S): HA 4.520 4.520 5.223 -0.703 RESID 40 (S): CA 59.000 59.000 57.839 1.161 RESID 40 (S): CB 63.700 63.700 64.657 -0.957 RESID 40 (S): H 8.200 8.200 7.794 0.406 RESID 41 (Q): N 120.700 120.700 123.138 -2.438 RESID 41 (Q): HA 4.070 4.070 4.346 -0.276 RESID 41 (Q): CA 55.100 55.100 56.238 -1.138 RESID 41 (Q): CB 30.100 30.100 31.066 -0.966 RESID 41 (Q): H 9.150 9.150 8.723 0.427 RESID 42 (C): N 113.300 113.300 113.708 -0.408 RESID 42 (C): HA 4.530 4.530 4.250 0.280 RESID 42 (C): CA 53.600 53.600 58.136 -4.536 RESID 42 (C): H 7.630 7.630 7.137 0.493 RESID 43 (N): N 115.000 115.000 118.582 -3.582 RESID 43 (N): HA 4.880 4.880 4.322 0.558 RESID 43 (N): CA 53.000 53.000 55.262 -2.262 RESID 43 (N): H 8.840 8.840 8.783 0.057 RESID 44 (Y): N 117.400 117.400 115.180 2.220 RESID 44 (Y): HA 4.920 4.920 4.707 0.213 RESID 44 (Y): CA 56.100 56.100 57.680 -1.580 RESID 44 (Y): CB 41.000 41.000 40.179 0.821 RESID 44 (Y): H 7.780 7.780 7.843 -0.063 RESID 45 (G): N 109.700 109.700 110.081 -0.381 RESID 45 (G): CA 44.300 44.300 44.859 -0.559 RESID 45 (G): H 8.130 8.130 7.736 0.394 RESID 46 (E): N 120.800 120.800 118.935 1.865 RESID 46 (E): HA 4.300 4.300 4.024 0.276 RESID 46 (E): CA 58.500 58.500 60.224 -1.724 RESID 46 (E): CB 29.300 29.300 29.990 -0.690 RESID 46 (E): H 9.240 9.240 8.281 0.959 RESID 47 (C): N 112.400 112.400 117.426 -5.026 RESID 47 (C): HA 4.860 4.860 4.517 0.343 RESID 47 (C): CA 57.100 57.100 59.680 -2.580 RESID 47 (C): CB 41.200 41.200 26.247 14.953 RESID 47 (C): H 8.540 8.540 7.391 1.149 RESID 48 (C): N 123.200 123.200 120.745 2.455 RESID 48 (C): HA 5.170 5.170 4.365 0.805 RESID 48 (C): CA 54.700 54.700 60.518 -5.818 RESID 48 (C): CB 45.700 45.700 27.152 18.548 RESID 48 (C): H 7.850 7.850 8.100 -0.250 RESID 49 (D): N 127.700 127.700 127.046 0.654 RESID 49 (D): HA 4.930 4.930 4.625 0.305 RESID 49 (D): CA 53.500 53.500 54.440 -0.940 RESID 49 (D): CB 42.400 42.400 41.888 0.513 RESID 49 (D): H 9.700 9.700 8.384 1.316 RESID 50 (Q): N 126.800 126.800 125.455 1.345 RESID 50 (Q): HA 3.950 3.950 4.026 -0.076 RESID 50 (Q): CA 56.800 56.800 56.579 0.221 RESID 50 (Q): CB 26.500 26.500 26.816 -0.316 RESID 50 (Q): H 9.500 9.500 9.005 0.495 RESID 51 (C): N 105.800 105.800 113.811 -8.011 RESID 51 (C): HA 4.640 4.640 4.066 0.574 RESID 51 (C): CB 43.200 43.200 25.270 17.930 RESID 51 (C): H 8.660 8.660 8.611 0.049 RESID 52 (R): N 121.000 121.000 117.620 3.380 RESID 52 (R): HA 4.680 4.680 4.476 0.204 RESID 52 (R): CA 55.300 55.300 54.121 1.179 RESID 52 (R): CB 33.100 33.100 34.360 -1.260 RESID 52 (R): H 7.980 7.980 7.149 0.831 RESID 53 (F): N 120.300 120.300 121.504 -1.204 RESID 53 (F): HA 5.040 5.040 4.642 0.398 RESID 53 (F): CA 56.100 56.100 57.150 -1.050 RESID 53 (F): CB 38.200 38.200 39.237 -1.037 RESID 53 (F): H 8.400 8.400 8.437 -0.037 RESID 54 (K): N 123.300 123.300 125.585 -2.285 RESID 54 (K): HA 4.260 4.260 4.189 0.071 RESID 54 (K): CA 57.500 57.500 56.378 1.122 RESID 54 (K): CB 34.200 34.200 32.782 1.418 RESID 54 (K): H 8.530 8.530 8.877 -0.347 RESID 55 (K): N 119.400 119.400 125.176 -5.776 RESID 55 (K): HA 4.110 4.110 4.013 0.096 RESID 55 (K): CA 56.500 56.500 56.788 -0.288 RESID 55 (K): CB 33.300 33.300 33.198 0.102 RESID 55 (K): H 8.440 8.440 8.505 -0.065 RESID 56 (A): N 126.700 126.700 128.270 -1.570 RESID 56 (A): HA 3.930 3.930 4.030 -0.100 RESID 56 (A): CA 52.900 52.900 53.509 -0.609 RESID 56 (A): CB 18.100 18.100 18.566 -0.466 RESID 56 (A): H 8.930 8.930 8.613 0.317 RESID 57 (G): N 109.300 109.300 111.303 -2.003 RESID 57 (G): CA 45.100 45.100 44.842 0.258 RESID 57 (G): H 8.460 8.460 8.419 0.041 RESID 58 (T): N 117.200 117.200 120.045 -2.845 RESID 58 (T): HA 4.260 4.260 4.378 -0.118 RESID 58 (T): CA 63.300 63.300 63.355 -0.055 RESID 58 (T): CB 69.600 69.600 68.895 0.705 RESID 58 (T): H 7.660 7.660 7.789 -0.129 RESID 59 (V): N 130.400 130.400 128.047 2.353 RESID 59 (V): HA 3.900 3.900 3.522 0.378 RESID 59 (V): CA 64.400 64.400 63.166 1.234 RESID 59 (V): CB 31.900 31.900 31.757 0.143 RESID 59 (V): H 9.190 9.190 8.913 0.277 RESID 60 (C): N 121.800 121.800 125.560 -3.760 RESID 60 (C): HA 5.050 5.050 4.635 0.415 RESID 60 (C): CA 54.400 54.400 57.783 -3.384 RESID 60 (C): CB 43.000 43.000 28.282 14.718 RESID 60 (C): H 9.130 9.130 8.389 0.741 RESID 61 (R): N 124.100 124.100 119.738 4.362 RESID 61 (R): HA 4.360 4.360 4.509 -0.149 RESID 61 (R): H 7.580 7.580 7.305 0.275 RESID 62 (I): N 126.200 126.200 118.264 7.936 RESID 62 (I): HA 4.090 4.090 4.555 -0.465 RESID 62 (I): CA 60.300 60.300 60.601 -0.301 RESID 62 (I): CB 38.700 38.700 41.307 -2.607 RESID 62 (I): H 8.490 8.490 8.468 0.022 RESID 63 (A): N 129.400 129.400 132.738 -3.338 RESID 63 (A): HA 4.310 4.310 4.346 -0.036 RESID 63 (A): CA 51.900 51.900 55.142 -3.242 RESID 63 (A): CB 20.600 20.600 19.518 1.082 RESID 63 (A): H 8.100 8.100 9.042 -0.942 RESID 64 (R): N 120.500 120.500 117.921 2.579 RESID 64 (R): HA 4.290 4.290 4.400 -0.110 RESID 64 (R): CA 56.200 56.200 56.273 -0.073 RESID 64 (R): CB 30.500 30.500 30.610 -0.110 RESID 64 (R): H 8.140 8.140 8.623 -0.483 RESID 65 (G): N 110.500 110.500 110.174 0.326 RESID 65 (G): CA 45.100 45.100 45.174 -0.074 RESID 65 (G): H 8.040 8.040 7.905 0.135 RESID 66 (D): N 120.700 120.700 120.141 0.559 RESID 66 (D): HA 4.610 4.610 4.700 -0.090 RESID 66 (D): CA 53.300 53.300 53.160 0.140 RESID 66 (D): CB 37.600 37.600 40.238 -2.638 RESID 66 (D): H 8.380 8.380 6.882 1.498 RESID 67 (W): N 120.100 120.100 123.631 -3.531 RESID 67 (W): HA 4.760 4.760 4.891 -0.131 RESID 67 (W): CA 57.200 57.200 58.013 -0.813 RESID 67 (W): CB 29.100 29.100 29.474 -0.374 RESID 67 (W): H 7.950 7.950 7.770 0.180 RESID 68 (N): N 118.400 118.400 117.888 0.512 RESID 68 (N): HA 4.790 4.790 4.947 -0.157 RESID 68 (N): CA 52.800 52.800 53.739 -0.939 RESID 68 (N): CB 39.300 39.300 40.361 -1.062 RESID 68 (N): H 8.180 8.180 8.487 -0.307 RESID 69 (D): N 118.500 118.500 118.648 -0.148 RESID 69 (D): HA 4.620 4.620 4.446 0.174 RESID 69 (D): CA 53.200 53.200 56.076 -2.876 RESID 69 (D): CB 38.000 38.000 41.033 -3.033 RESID 69 (D): H 8.130 8.130 8.557 -0.427 RESID 70 (D): N 120.500 120.500 121.301 -0.801 RESID 70 (D): HA 5.100 5.100 4.980 0.120 RESID 70 (D): CA 52.500 52.500 54.347 -1.847 RESID 70 (D): CB 42.600 42.600 41.906 0.694 RESID 70 (D): H 8.140 8.140 8.355 -0.215 RESID 71 (Y): N 118.900 118.900 123.041 -4.141 RESID 71 (Y): HA 5.210 5.210 4.834 0.376 RESID 71 (Y): CA 56.300 56.300 57.318 -1.018 RESID 71 (Y): CB 42.200 42.200 43.058 -0.858 RESID 71 (Y): H 8.450 8.450 8.780 -0.330 RESID 72 (C): N 119.800 119.800 120.421 -0.621 RESID 72 (C): HA 4.900 4.900 4.357 0.543 RESID 72 (C): CA 53.400 53.400 60.433 -7.033 RESID 72 (C): CB 37.200 37.200 28.136 9.065 RESID 72 (C): H 9.330 9.330 8.555 0.775 RESID 73 (T): N 112.700 112.700 112.761 -0.061 RESID 73 (T): HA 4.440 4.440 4.382 0.058 RESID 73 (T): CA 62.300 62.300 61.753 0.547 RESID 73 (T): CB 71.300 71.300 69.978 1.323 RESID 73 (T): H 9.980 9.980 8.674 1.306 RESID 74 (G): N 111.500 111.500 110.620 0.880 RESID 74 (G): CA 45.300 45.300 46.460 -1.160 RESID 74 (G): H 8.530 8.530 8.061 0.469 RESID 75 (K): N 115.800 115.800 117.344 -1.544 RESID 75 (K): HA 4.090 4.090 4.569 -0.479 RESID 75 (K): CA 55.100 55.100 55.847 -0.747 RESID 75 (K): CB 34.200 34.200 33.750 0.450 RESID 75 (K): H 7.880 7.880 7.595 0.285 RESID 76 (S): N 111.000 111.000 111.895 -0.895 RESID 76 (S): HA 4.200 4.200 3.915 0.285 RESID 76 (S): CA 61.300 61.300 56.540 4.760 RESID 76 (S): CB 64.300 64.300 64.445 -0.145 RESID 76 (S): H 6.510 6.510 6.671 -0.161 RESID 77 (S): N 117.300 117.300 115.924 1.376 RESID 77 (S): HA 4.210 4.210 4.331 -0.121 RESID 77 (S): CA 59.800 59.800 58.825 0.975 RESID 77 (S): CB 64.400 64.400 63.307 1.093 RESID 77 (S): H 9.070 9.070 8.327 0.743 RESID 78 (D): N 122.100 122.100 120.728 1.372 RESID 78 (D): HA 4.950 4.950 4.627 0.323 RESID 78 (D): CA 52.400 52.400 54.647 -2.247 RESID 78 (D): CB 40.800 40.800 43.819 -3.019 RESID 78 (D): H 8.340 8.340 7.504 0.836 RESID 79 (C): N 122.300 122.300 121.010 1.290 RESID 79 (C): HA 5.320 5.320 4.859 0.461 RESID 79 (C): CA 52.000 52.000 56.295 -4.295 RESID 79 (C): CB 39.300 39.300 27.503 11.797 RESID 79 (C): H 9.010 9.010 8.679 0.331 RESID 80 (P): HA 4.420 4.420 4.253 0.167 RESID 80 (P): CA 63.500 63.500 62.928 0.572 RESID 80 (P): CB 32.400 32.400 32.223 0.177 RESID 81 (W): N 120.500 120.500 124.354 -3.854 RESID 81 (W): HA 4.550 4.550 4.025 0.525 RESID 81 (W): CA 56.400 56.400 58.954 -2.554 RESID 81 (W): CB 29.500 29.500 27.955 1.545 RESID 81 (W): H 8.400 8.400 7.432 0.968 RESID 82 (N): N 120.400 120.400 112.580 7.820 RESID 82 (N): HA 4.750 4.750 4.537 0.213 RESID 82 (N): CA 53.100 53.100 53.763 -0.663 RESID 82 (N): CB 39.000 39.000 37.335 1.665 RESID 82 (N): H 8.040 8.040 8.178 -0.138 N HA C CA CB H RESID 3 (P): ----- -0.430 ----- 0.600 -0.466 ----- RESID 4 (V): 1.756 -0.101 ----- 3.179 -0.889 0.413 RESID 5 (C): 5.752 0.381 ----- -6.024 ----- 0.694 RESID 6 (G): 2.770 ----- ----- ----- ----- 0.409 RESID 7 (N): 1.916 0.010 ----- ----- ----- -0.042 RESID 8 (K): -3.639 -0.543 ----- -1.210 1.907 0.505 RESID 9 (I): 1.384 -0.226 ----- 0.267 ----- -0.107 RESID 10 (L): 7.600 0.153 ----- -0.035 ----- 0.350 RESID 11 (E): 11.137 0.186 ----- ----- -2.880 0.046 RESID 12 (Q): -1.442 -0.123 ----- 2.531 2.282 0.152 RESID 13 (G): 2.390 ----- ----- ----- ----- 0.065 RESID 14 (E): -0.309 0.203 ----- ----- -0.673 0.167 RESID 15 (D): 3.344 0.245 ----- ----- ----- -0.006 RESID 16 (C): -2.080 -0.123 ----- -4.303 ----- -0.142 RESID 17 (D): -2.772 -0.377 ----- 2.749 ----- 0.230 RESID 18 (C): 0.755 0.289 ----- -3.770 18.009 0.614 RESID 19 (G): -3.499 ----- ----- ----- ----- -0.418 RESID 20 (S): 3.926 -0.025 ----- ----- -1.857 1.011 RESID 21 (P): ----- -0.177 ----- -1.833 ----- ----- RESID 22 (A): -2.459 -0.136 ----- 0.907 -0.774 0.029 RESID 23 (N): -2.726 0.037 ----- 0.637 1.397 -0.305 RESID 24 (C): -1.729 0.465 ----- ----- 17.584 -0.178 RESID 25 (Q): 1.713 0.294 ----- -0.180 2.334 0.889 RESID 26 (D): -2.289 0.047 ----- ----- -0.074 -0.311 RESID 27 (R): 4.601 0.123 ----- -0.784 0.006 0.463 RESID 28 (C): -0.657 0.131 ----- -5.369 ----- -0.046 RESID 29 (C): -0.170 0.104 ----- ----- ----- -0.065 RESID 30 (N): 5.429 -0.342 ----- ----- -4.382 0.835 RESID 31 (A): -0.758 -0.303 ----- -0.140 0.850 -0.213 RESID 32 (A): -7.176 0.158 ----- -0.791 0.310 -0.025 RESID 33 (T): -5.415 0.082 ----- -1.060 0.799 0.131 RESID 34 (C): -5.037 -0.256 ----- ----- ----- 0.807 RESID 35 (K): -1.011 -0.009 ----- 0.411 ----- -0.386 RESID 36 (L): -2.700 ----- ----- ----- ----- -0.134 RESID 37 (T): -3.800 -0.538 ----- 0.629 ----- -0.218 RESID 38 (P): ----- 0.133 ----- 0.431 ----- ----- RESID 39 (G): -0.625 ----- ----- 0.026 ----- 0.324 RESID 40 (S): -0.282 -0.703 ----- 1.161 -0.957 0.406 RESID 41 (Q): -2.438 -0.276 ----- -1.138 -0.966 0.427 RESID 42 (C): -0.408 0.280 ----- -4.536 ----- 0.493 RESID 43 (N): -3.582 0.558 ----- -2.262 ----- 0.057 RESID 44 (Y): 2.220 0.213 ----- -1.580 0.821 -0.063 RESID 45 (G): -0.381 ----- ----- -0.559 ----- 0.394 RESID 46 (E): 1.865 0.276 ----- -1.724 -0.690 0.959 RESID 47 (C): -5.026 0.343 ----- -2.580 14.953 1.149 RESID 48 (C): 2.455 0.805 ----- -5.818 18.548 -0.250 RESID 49 (D): 0.654 0.305 ----- -0.940 0.513 1.316 RESID 50 (Q): 1.345 -0.076 ----- 0.221 -0.316 0.495 RESID 51 (C): -8.011 0.574 ----- ----- 17.930 0.049 RESID 52 (R): 3.380 0.204 ----- 1.179 -1.260 0.831 RESID 53 (F): -1.204 0.398 ----- -1.050 -1.037 -0.037 RESID 54 (K): -2.285 0.071 ----- 1.122 1.418 -0.347 RESID 55 (K): -5.776 0.096 ----- -0.288 0.102 -0.065 RESID 56 (A): -1.570 -0.100 ----- -0.609 -0.466 0.317 RESID 57 (G): -2.003 ----- ----- 0.258 ----- 0.041 RESID 58 (T): -2.845 -0.118 ----- -0.055 0.705 -0.129 RESID 59 (V): 2.353 0.378 ----- 1.234 0.143 0.277 RESID 60 (C): -3.760 0.415 ----- -3.384 14.718 0.741 RESID 61 (R): 4.362 -0.149 ----- ----- ----- 0.275 RESID 62 (I): 7.936 -0.465 ----- -0.301 -2.607 0.022 RESID 63 (A): -3.338 -0.036 ----- -3.242 1.082 -0.942 RESID 64 (R): 2.579 -0.110 ----- -0.073 -0.110 -0.483 RESID 65 (G): 0.326 ----- ----- -0.074 ----- 0.135 RESID 66 (D): 0.559 -0.090 ----- 0.140 -2.638 1.498 RESID 67 (W): -3.531 -0.131 ----- -0.813 -0.374 0.180 RESID 68 (N): 0.512 -0.157 ----- -0.939 -1.062 -0.307 RESID 69 (D): -0.148 0.174 ----- -2.876 -3.033 -0.427 RESID 70 (D): -0.801 0.120 ----- -1.847 0.694 -0.215 RESID 71 (Y): -4.141 0.376 ----- -1.018 -0.858 -0.330 RESID 72 (C): -0.621 0.543 ----- -7.033 9.065 0.775 RESID 73 (T): -0.061 0.058 ----- 0.547 1.323 1.306 RESID 74 (G): 0.880 ----- ----- -1.160 ----- 0.469 RESID 75 (K): -1.544 -0.479 ----- -0.747 0.450 0.285 RESID 76 (S): -0.895 0.285 ----- 4.760 -0.145 -0.161 RESID 77 (S): 1.376 -0.121 ----- 0.975 1.093 0.743 RESID 78 (D): 1.372 0.323 ----- -2.247 -3.019 0.836 RESID 79 (C): 1.290 0.461 ----- -4.295 11.797 0.331 RESID 80 (P): ----- 0.167 ----- 0.572 0.177 ----- RESID 81 (W): -3.854 0.525 ----- -2.554 1.545 0.968 RESID 82 (N): 7.820 0.213 ----- -0.663 1.665 -0.138 DATA CS_STAT_INFO N RMS: 3.511 ppm Count: 76 Average Difference: 0.145 +/- 3.531 ppm DATA CS_STAT_INFO HA RMS: 0.356 ppm Count: 88 Average Difference: -0.118 +/- 0.337 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.362 ppm Count: 65 Average Difference: 0.924 +/- 2.190 ppm DATA CS_STAT_INFO CB RMS: 6.183 ppm Count: 54 Average Difference: -2.087 +/- 5.874 ppm DATA CS_STAT_INFO HN RMS: 0.530 ppm Count: 76 Average Difference: -0.229 +/- 0.481 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.820 4.820 4.695 0.125 RESID 2 (P): CA 61.900 61.900 61.907 -0.007 RESID 3 (P): HA 4.110 4.110 4.485 -0.375 RESID 3 (P): CA 63.200 63.200 62.492 0.708 RESID 3 (P): CB 30.800 30.800 30.957 -0.157 RESID 4 (V): N 121.900 121.900 119.360 2.540 RESID 4 (V): HA 4.180 4.180 4.441 -0.261 RESID 4 (V): CA 62.700 62.700 60.054 2.646 RESID 4 (V): CB 31.800 31.800 34.039 -2.239 RESID 4 (V): H 8.200 8.200 7.578 0.622 RESID 5 (C): N 133.000 133.000 127.837 5.163 RESID 5 (C): HA 5.000 5.000 4.645 0.355 RESID 5 (C): CA 53.100 53.100 60.204 -7.104 RESID 5 (C): H 9.470 9.470 8.945 0.525 RESID 6 (G): N 121.200 121.200 117.243 3.957 RESID 6 (G): H 9.580 9.580 9.165 0.415 RESID 7 (N): N 120.500 120.500 117.935 2.565 RESID 7 (N): HA 4.730 4.730 4.843 -0.113 RESID 7 (N): H 8.270 8.270 7.884 0.386 RESID 8 (K): N 113.600 113.600 113.817 -0.217 RESID 8 (K): HA 3.380 3.380 3.856 -0.476 RESID 8 (K): CA 56.800 56.800 58.164 -1.364 RESID 8 (K): CB 33.000 33.000 29.927 3.073 RESID 8 (K): H 8.800 8.800 8.012 0.788 RESID 9 (I): N 119.200 119.200 116.907 2.293 RESID 9 (I): HA 4.240 4.240 4.367 -0.127 RESID 9 (I): CA 59.700 59.700 59.204 0.496 RESID 9 (I): H 7.500 7.500 7.737 -0.237 RESID 10 (L): N 135.300 135.300 124.081 11.219 RESID 10 (L): HA 4.510 4.510 4.616 -0.106 RESID 10 (L): CA 55.700 55.700 55.556 0.144 RESID 10 (L): H 9.270 9.270 8.866 0.404 RESID 11 (E): N 131.700 131.700 120.960 10.740 RESID 11 (E): HA 4.610 4.610 4.442 0.168 RESID 11 (E): CB 29.100 29.100 31.992 -2.892 RESID 11 (E): H 9.070 9.070 8.981 0.089 RESID 12 (Q): N 120.500 120.500 121.217 -0.717 RESID 12 (Q): HA 4.060 4.060 4.179 -0.119 RESID 12 (Q): CA 57.800 57.800 55.763 2.037 RESID 12 (Q): CB 29.700 29.700 27.316 2.384 RESID 12 (Q): H 8.420 8.420 7.891 0.529 RESID 13 (G): N 113.400 113.400 111.197 2.203 RESID 13 (G): H 8.840 8.840 8.731 0.109 RESID 14 (E): N 119.900 119.900 118.127 1.773 RESID 14 (E): HA 4.640 4.640 4.451 0.189 RESID 14 (E): CB 29.800 29.800 30.655 -0.855 RESID 14 (E): H 8.180 8.180 8.196 -0.016 RESID 15 (D): N 119.300 119.300 115.846 3.454 RESID 15 (D): HA 4.790 4.790 4.605 0.185 RESID 15 (D): H 8.790 8.790 8.832 -0.042 RESID 16 (C): N 114.200 114.200 117.199 -2.999 RESID 16 (C): HA 4.400 4.400 4.494 -0.094 RESID 16 (C): CA 53.900 53.900 58.557 -4.657 RESID 16 (C): H 7.780 7.780 8.031 -0.251 RESID 17 (D): N 116.500 116.500 119.859 -3.359 RESID 17 (D): HA 4.610 4.610 5.025 -0.415 RESID 17 (D): CA 55.300 55.300 52.795 2.505 RESID 17 (D): H 8.240 8.240 8.022 0.218 RESID 18 (C): N 121.400 121.400 120.032 1.368 RESID 18 (C): HA 5.180 5.180 4.741 0.439 RESID 18 (C): CA 54.500 54.500 58.297 -3.797 RESID 18 (C): CB 47.900 47.900 30.709 17.191 RESID 18 (C): H 9.110 9.110 8.657 0.453 RESID 19 (G): N 109.200 109.200 109.869 -0.669 RESID 19 (G): H 8.350 8.350 8.816 -0.466 RESID 20 (S): N 117.000 117.000 112.314 4.686 RESID 20 (S): HA 4.790 4.790 4.775 0.015 RESID 20 (S): CB 62.800 62.800 64.652 -1.852 RESID 20 (S): H 8.630 8.630 7.537 1.093 RESID 21 (P): HA 4.120 4.120 4.227 -0.107 RESID 21 (P): CA 63.100 63.100 65.111 -2.011 RESID 22 (A): N 116.400 116.400 118.060 -1.660 RESID 22 (A): HA 4.190 4.190 4.359 -0.169 RESID 22 (A): CA 54.100 54.100 53.243 0.857 RESID 22 (A): CB 18.700 18.700 19.317 -0.617 RESID 22 (A): H 8.020 8.020 7.552 0.468 RESID 23 (N): N 113.600 113.600 116.238 -2.638 RESID 23 (N): HA 4.880 4.880 4.846 0.034 RESID 23 (N): CA 53.000 53.000 52.786 0.214 RESID 23 (N): CB 40.500 40.500 39.696 0.804 RESID 23 (N): H 7.620 7.620 8.052 -0.432 RESID 24 (C): N 121.000 121.000 122.526 -1.526 RESID 24 (C): HA 4.770 4.770 4.349 0.421 RESID 24 (C): CB 42.600 42.600 25.295 17.305 RESID 24 (C): H 7.790 7.790 8.021 -0.231 RESID 25 (Q): N 129.500 129.500 127.586 1.914 RESID 25 (Q): HA 4.610 4.610 4.325 0.285 RESID 25 (Q): CA 55.400 55.400 55.383 0.017 RESID 25 (Q): CB 29.700 29.700 27.398 2.302 RESID 25 (Q): H 9.270 9.270 8.331 0.939 RESID 26 (D): N 119.600 119.600 121.448 -1.848 RESID 26 (D): HA 4.890 4.890 4.831 0.059 RESID 26 (D): CB 42.700 42.700 42.532 0.168 RESID 26 (D): H 7.670 7.670 7.817 -0.147 RESID 27 (R): N 125.100 125.100 122.919 2.181 RESID 27 (R): HA 4.230 4.230 4.070 0.160 RESID 27 (R): CA 57.600 57.600 58.770 -1.170 RESID 27 (R): CB 29.700 29.700 30.432 -0.732 RESID 27 (R): H 9.050 9.050 8.696 0.354 RESID 28 (C): N 115.300 115.300 114.397 0.903 RESID 28 (C): HA 4.740 4.740 4.591 0.149 RESID 28 (C): CA 52.600 52.600 57.516 -4.916 RESID 28 (C): H 7.880 7.880 8.178 -0.298 RESID 29 (C): N 118.400 118.400 118.975 -0.575 RESID 29 (C): HA 4.790 4.790 4.845 -0.055 RESID 29 (C): H 7.650 7.650 7.732 -0.082 RESID 30 (N): N 127.300 127.300 121.830 5.470 RESID 30 (N): HA 4.690 4.690 5.047 -0.357 RESID 30 (N): CB 37.600 37.600 42.041 -4.441 RESID 30 (N): H 9.040 9.040 8.486 0.554 RESID 31 (A): N 128.800 128.800 129.661 -0.861 RESID 31 (A): HA 4.310 4.310 4.614 -0.304 RESID 31 (A): CA 54.200 54.200 54.395 -0.195 RESID 31 (A): CB 19.700 19.700 18.866 0.834 RESID 31 (A): H 8.510 8.510 8.607 -0.097 RESID 32 (A): N 113.300 113.300 118.825 -5.525 RESID 32 (A): HA 4.220 4.220 4.040 0.180 RESID 32 (A): CA 53.700 53.700 54.140 -0.440 RESID 32 (A): CB 19.300 19.300 18.752 0.548 RESID 32 (A): H 8.150 8.150 8.130 0.020 RESID 33 (T): N 104.100 104.100 110.334 -6.234 RESID 33 (T): HA 4.540 4.540 4.465 0.075 RESID 33 (T): CA 60.500 60.500 61.625 -1.125 RESID 33 (T): CB 70.900 70.900 70.048 0.852 RESID 33 (T): H 7.420 7.420 7.327 0.093 RESID 34 (C): N 115.600 115.600 120.127 -4.527 RESID 34 (C): HA 3.960 3.960 4.289 -0.329 RESID 34 (C): H 8.990 8.990 8.120 0.870 RESID 35 (K): N 115.000 115.000 115.201 -0.201 RESID 35 (K): HA 4.850 4.850 5.058 -0.208 RESID 35 (K): CA 55.100 55.100 53.670 1.430 RESID 35 (K): H 7.310 7.310 7.710 -0.400 RESID 36 (L): N 119.000 119.000 120.882 -1.882 RESID 36 (L): H 8.630 8.630 8.672 -0.042 RESID 37 (T): N 113.100 113.100 117.364 -4.264 RESID 37 (T): HA 4.250 4.250 4.568 -0.318 RESID 37 (T): CA 59.700 59.700 59.966 -0.266 RESID 37 (T): H 8.120 8.120 8.210 -0.090 RESID 38 (P): HA 4.380 4.380 4.362 0.018 RESID 38 (P): CA 64.700 64.700 64.520 0.180 RESID 39 (G): N 113.100 113.100 112.366 0.734 RESID 39 (G): CA 45.100 45.100 44.725 0.375 RESID 39 (G): H 8.820 8.820 8.518 0.302 RESID 40 (S): N 117.600 117.600 117.309 0.291 RESID 40 (S): HA 4.520 4.520 4.793 -0.273 RESID 40 (S): CA 59.000 59.000 58.308 0.692 RESID 40 (S): CB 63.700 63.700 64.516 -0.816 RESID 40 (S): H 8.200 8.200 7.875 0.325 RESID 41 (Q): N 120.700 120.700 121.902 -1.202 RESID 41 (Q): HA 4.070 4.070 4.364 -0.294 RESID 41 (Q): CA 55.100 55.100 55.875 -0.775 RESID 41 (Q): CB 30.100 30.100 31.459 -1.359 RESID 41 (Q): H 9.150 9.150 8.506 0.644 RESID 42 (C): N 113.300 113.300 114.037 -0.737 RESID 42 (C): HA 4.530 4.530 4.205 0.325 RESID 42 (C): CA 53.600 53.600 57.214 -3.614 RESID 42 (C): H 7.630 7.630 7.324 0.306 RESID 43 (N): N 115.000 115.000 116.786 -1.786 RESID 43 (N): HA 4.880 4.880 4.650 0.230 RESID 43 (N): CA 53.000 53.000 54.016 -1.016 RESID 43 (N): H 8.840 8.840 8.757 0.083 RESID 44 (Y): N 117.400 117.400 118.447 -1.047 RESID 44 (Y): HA 4.920 4.920 4.771 0.149 RESID 44 (Y): CA 56.100 56.100 56.870 -0.770 RESID 44 (Y): CB 41.000 41.000 40.722 0.278 RESID 44 (Y): H 7.780 7.780 7.498 0.282 RESID 45 (G): N 109.700 109.700 112.265 -2.565 RESID 45 (G): CA 44.300 44.300 44.625 -0.325 RESID 45 (G): H 8.130 8.130 7.790 0.340 RESID 46 (E): N 120.800 120.800 120.075 0.725 RESID 46 (E): HA 4.300 4.300 4.041 0.259 RESID 46 (E): CA 58.500 58.500 60.285 -1.785 RESID 46 (E): CB 29.300 29.300 30.018 -0.718 RESID 46 (E): H 9.240 9.240 8.526 0.714 RESID 47 (C): N 112.400 112.400 116.235 -3.835 RESID 47 (C): HA 4.860 4.860 4.506 0.354 RESID 47 (C): CA 57.100 57.100 59.770 -2.670 RESID 47 (C): CB 41.200 41.200 26.051 15.149 RESID 47 (C): H 8.540 8.540 7.508 1.032 RESID 48 (C): N 123.200 123.200 121.703 1.497 RESID 48 (C): HA 5.170 5.170 4.247 0.923 RESID 48 (C): CA 54.700 54.700 60.855 -6.155 RESID 48 (C): CB 45.700 45.700 26.510 19.190 RESID 48 (C): H 7.850 7.850 7.620 0.230 RESID 49 (D): N 127.700 127.700 127.265 0.435 RESID 49 (D): HA 4.930 4.930 4.771 0.159 RESID 49 (D): CA 53.500 53.500 54.300 -0.800 RESID 49 (D): CB 42.400 42.400 42.962 -0.561 RESID 49 (D): H 9.700 9.700 8.504 1.196 RESID 50 (Q): N 126.800 126.800 124.740 2.060 RESID 50 (Q): HA 3.950 3.950 3.976 -0.026 RESID 50 (Q): CA 56.800 56.800 56.758 0.042 RESID 50 (Q): CB 26.500 26.500 27.643 -1.143 RESID 50 (Q): H 9.500 9.500 8.883 0.617 RESID 51 (C): N 105.800 105.800 113.769 -7.969 RESID 51 (C): HA 4.640 4.640 4.089 0.551 RESID 51 (C): CB 43.200 43.200 25.293 17.907 RESID 51 (C): H 8.660 8.660 8.373 0.287 RESID 52 (R): N 121.000 121.000 117.796 3.204 RESID 52 (R): HA 4.680 4.680 4.393 0.287 RESID 52 (R): CA 55.300 55.300 54.075 1.224 RESID 52 (R): CB 33.100 33.100 34.460 -1.360 RESID 52 (R): H 7.980 7.980 7.107 0.873 RESID 53 (F): N 120.300 120.300 122.177 -1.877 RESID 53 (F): HA 5.040 5.040 4.597 0.443 RESID 53 (F): CA 56.100 56.100 57.656 -1.556 RESID 53 (F): CB 38.200 38.200 39.319 -1.119 RESID 53 (F): H 8.400 8.400 8.459 -0.059 RESID 54 (K): N 123.300 123.300 124.845 -1.545 RESID 54 (K): HA 4.260 4.260 4.180 0.080 RESID 54 (K): CA 57.500 57.500 56.423 1.077 RESID 54 (K): CB 34.200 34.200 32.404 1.796 RESID 54 (K): H 8.530 8.530 8.756 -0.226 RESID 55 (K): N 119.400 119.400 125.113 -5.713 RESID 55 (K): HA 4.110 4.110 4.028 0.082 RESID 55 (K): CA 56.500 56.500 56.737 -0.237 RESID 55 (K): CB 33.300 33.300 33.137 0.163 RESID 55 (K): H 8.440 8.440 8.439 0.001 RESID 56 (A): N 126.700 126.700 129.140 -2.440 RESID 56 (A): HA 3.930 3.930 3.999 -0.069 RESID 56 (A): CA 52.900 52.900 53.604 -0.704 RESID 56 (A): CB 18.100 18.100 18.660 -0.560 RESID 56 (A): H 8.930 8.930 8.772 0.158 RESID 57 (G): N 109.300 109.300 111.692 -2.392 RESID 57 (G): CA 45.100 45.100 44.830 0.270 RESID 57 (G): H 8.460 8.460 8.446 0.014 RESID 58 (T): N 117.200 117.200 119.597 -2.397 RESID 58 (T): HA 4.260 4.260 4.403 -0.143 RESID 58 (T): CA 63.300 63.300 63.214 0.086 RESID 58 (T): CB 69.600 69.600 69.117 0.483 RESID 58 (T): H 7.660 7.660 7.731 -0.071 RESID 59 (V): N 130.400 130.400 127.562 2.838 RESID 59 (V): HA 3.900 3.900 3.657 0.243 RESID 59 (V): CA 64.400 64.400 62.878 1.522 RESID 59 (V): CB 31.900 31.900 31.979 -0.079 RESID 59 (V): H 9.190 9.190 8.571 0.619 RESID 60 (C): N 121.800 121.800 126.603 -4.803 RESID 60 (C): HA 5.050 5.050 4.584 0.466 RESID 60 (C): CA 54.400 54.400 58.311 -3.911 RESID 60 (C): CB 43.000 43.000 27.460 15.540 RESID 60 (C): H 9.130 9.130 8.311 0.819 RESID 61 (R): N 124.100 124.100 118.489 5.611 RESID 61 (R): HA 4.360 4.360 4.597 -0.237 RESID 61 (R): H 7.580 7.580 7.370 0.210 RESID 62 (I): N 126.200 126.200 117.603 8.597 RESID 62 (I): HA 4.090 4.090 4.905 -0.815 RESID 62 (I): CA 60.300 60.300 59.856 0.444 RESID 62 (I): CB 38.700 38.700 41.288 -2.588 RESID 62 (I): H 8.490 8.490 8.306 0.184 RESID 63 (A): N 129.400 129.400 132.322 -2.922 RESID 63 (A): HA 4.310 4.310 4.307 0.003 RESID 63 (A): CA 51.900 51.900 55.022 -3.122 RESID 63 (A): CB 20.600 20.600 19.645 0.956 RESID 63 (A): H 8.100 8.100 8.984 -0.884 RESID 64 (R): N 120.500 120.500 117.628 2.872 RESID 64 (R): HA 4.290 4.290 4.307 -0.017 RESID 64 (R): CA 56.200 56.200 56.757 -0.556 RESID 64 (R): CB 30.500 30.500 30.055 0.445 RESID 64 (R): H 8.140 8.140 8.439 -0.299 RESID 65 (G): N 110.500 110.500 107.891 2.609 RESID 65 (G): CA 45.100 45.100 45.026 0.074 RESID 65 (G): H 8.040 8.040 8.039 0.001 RESID 66 (D): N 120.700 120.700 118.679 2.021 RESID 66 (D): HA 4.610 4.610 4.290 0.320 RESID 66 (D): CA 53.300 53.300 54.090 -0.790 RESID 66 (D): CB 37.600 37.600 38.915 -1.315 RESID 66 (D): H 8.380 8.380 7.198 1.182 RESID 67 (W): N 120.100 120.100 122.166 -2.066 RESID 67 (W): HA 4.760 4.760 4.810 -0.050 RESID 67 (W): CA 57.200 57.200 57.943 -0.743 RESID 67 (W): CB 29.100 29.100 28.968 0.132 RESID 67 (W): H 7.950 7.950 8.183 -0.233 RESID 68 (N): N 118.400 118.400 118.358 0.042 RESID 68 (N): HA 4.790 4.790 4.743 0.047 RESID 68 (N): CA 52.800 52.800 53.363 -0.563 RESID 68 (N): CB 39.300 39.300 39.435 -0.135 RESID 68 (N): H 8.180 8.180 8.284 -0.104 RESID 69 (D): N 118.500 118.500 118.665 -0.165 RESID 69 (D): HA 4.620 4.620 4.452 0.168 RESID 69 (D): CA 53.200 53.200 55.806 -2.607 RESID 69 (D): CB 38.000 38.000 41.008 -3.008 RESID 69 (D): H 8.130 8.130 8.314 -0.184 RESID 70 (D): N 120.500 120.500 122.998 -2.498 RESID 70 (D): HA 5.100 5.100 4.904 0.196 RESID 70 (D): CA 52.500 52.500 54.807 -2.307 RESID 70 (D): CB 42.600 42.600 41.471 1.129 RESID 70 (D): H 8.140 8.140 8.132 0.008 RESID 71 (Y): N 118.900 118.900 122.336 -3.436 RESID 71 (Y): HA 5.210 5.210 4.920 0.290 RESID 71 (Y): CA 56.300 56.300 57.481 -1.181 RESID 71 (Y): CB 42.200 42.200 42.860 -0.660 RESID 71 (Y): H 8.450 8.450 8.033 0.417 RESID 72 (C): N 119.800 119.800 117.828 1.972 RESID 72 (C): HA 4.900 4.900 4.665 0.235 RESID 72 (C): CA 53.400 53.400 58.514 -5.114 RESID 72 (C): CB 37.200 37.200 29.964 7.236 RESID 72 (C): H 9.330 9.330 8.486 0.844 RESID 73 (T): N 112.700 112.700 112.112 0.588 RESID 73 (T): HA 4.440 4.440 4.411 0.029 RESID 73 (T): CA 62.300 62.300 62.158 0.142 RESID 73 (T): CB 71.300 71.300 70.572 0.728 RESID 73 (T): H 9.980 9.980 8.674 1.306 RESID 74 (G): N 111.500 111.500 111.843 -0.343 RESID 74 (G): CA 45.300 45.300 46.665 -1.365 RESID 74 (G): H 8.530 8.530 8.054 0.476 RESID 75 (K): N 115.800 115.800 117.394 -1.594 RESID 75 (K): HA 4.090 4.090 4.625 -0.535 RESID 75 (K): CA 55.100 55.100 56.297 -1.197 RESID 75 (K): CB 34.200 34.200 35.247 -1.047 RESID 75 (K): H 7.880 7.880 7.426 0.454 RESID 76 (S): N 111.000 111.000 112.296 -1.296 RESID 76 (S): HA 4.200 4.200 3.763 0.437 RESID 76 (S): CA 61.300 61.300 55.745 5.555 RESID 76 (S): CB 64.300 64.300 65.442 -1.142 RESID 76 (S): H 6.510 6.510 6.986 -0.476 RESID 77 (S): N 117.300 117.300 114.569 2.731 RESID 77 (S): HA 4.210 4.210 4.342 -0.132 RESID 77 (S): CA 59.800 59.800 59.064 0.736 RESID 77 (S): CB 64.400 64.400 63.223 1.177 RESID 77 (S): H 9.070 9.070 8.364 0.706 RESID 78 (D): N 122.100 122.100 121.837 0.263 RESID 78 (D): HA 4.950 4.950 4.695 0.255 RESID 78 (D): CA 52.400 52.400 53.780 -1.380 RESID 78 (D): CB 40.800 40.800 42.886 -2.087 RESID 78 (D): H 8.340 8.340 7.469 0.871 RESID 79 (C): N 122.300 122.300 123.397 -1.097 RESID 79 (C): HA 5.320 5.320 5.021 0.299 RESID 79 (C): CA 52.000 52.000 54.921 -2.921 RESID 79 (C): CB 39.300 39.300 28.057 11.243 RESID 79 (C): H 9.010 9.010 8.655 0.355 RESID 80 (P): HA 4.420 4.420 4.624 -0.204 RESID 80 (P): CA 63.500 63.500 62.878 0.622 RESID 80 (P): CB 32.400 32.400 33.217 -0.817 RESID 81 (W): N 120.500 120.500 119.008 1.492 RESID 81 (W): HA 4.550 4.550 4.853 -0.303 RESID 81 (W): CA 56.400 56.400 58.218 -1.818 RESID 81 (W): CB 29.500 29.500 30.044 -0.544 RESID 81 (W): H 8.400 8.400 8.685 -0.285 RESID 82 (N): N 120.400 120.400 113.717 6.683 RESID 82 (N): HA 4.750 4.750 4.552 0.198 RESID 82 (N): CA 53.100 53.100 53.590 -0.491 RESID 82 (N): CB 39.000 39.000 37.372 1.628 RESID 82 (N): H 8.040 8.040 8.437 -0.397 N HA C CA CB H RESID 3 (P): ----- -0.375 ----- 0.708 -0.157 ----- RESID 4 (V): 2.540 -0.261 ----- 2.646 -2.239 0.622 RESID 5 (C): 5.163 0.355 ----- -7.104 ----- 0.525 RESID 6 (G): 3.957 ----- ----- ----- ----- 0.415 RESID 7 (N): 2.565 -0.113 ----- ----- ----- 0.386 RESID 8 (K): -0.217 -0.476 ----- -1.364 3.073 0.788 RESID 9 (I): 2.293 -0.127 ----- 0.496 ----- -0.237 RESID 10 (L): 11.219 -0.106 ----- 0.144 ----- 0.404 RESID 11 (E): 10.740 0.168 ----- ----- -2.892 0.089 RESID 12 (Q): -0.717 -0.119 ----- 2.037 2.384 0.529 RESID 13 (G): 2.203 ----- ----- ----- ----- 0.109 RESID 14 (E): 1.773 0.189 ----- ----- -0.855 -0.016 RESID 15 (D): 3.454 0.185 ----- ----- ----- -0.042 RESID 16 (C): -2.999 -0.094 ----- -4.657 ----- -0.251 RESID 17 (D): -3.359 -0.415 ----- 2.505 ----- 0.218 RESID 18 (C): 1.368 0.439 ----- -3.797 17.191 0.453 RESID 19 (G): -0.669 ----- ----- ----- ----- -0.466 RESID 20 (S): 4.686 0.015 ----- ----- -1.852 1.093 RESID 21 (P): ----- -0.107 ----- -2.011 ----- ----- RESID 22 (A): -1.660 -0.169 ----- 0.857 -0.617 0.468 RESID 23 (N): -2.638 0.034 ----- 0.214 0.804 -0.432 RESID 24 (C): -1.526 0.421 ----- ----- 17.305 -0.231 RESID 25 (Q): 1.914 0.285 ----- 0.017 2.302 0.939 RESID 26 (D): -1.848 0.059 ----- ----- 0.168 -0.147 RESID 27 (R): 2.181 0.160 ----- -1.170 -0.732 0.354 RESID 28 (C): 0.903 0.149 ----- -4.916 ----- -0.298 RESID 29 (C): -0.575 -0.055 ----- ----- ----- -0.082 RESID 30 (N): 5.470 -0.357 ----- ----- -4.441 0.554 RESID 31 (A): -0.861 -0.304 ----- -0.195 0.834 -0.097 RESID 32 (A): -5.525 0.180 ----- -0.440 0.548 0.020 RESID 33 (T): -6.234 0.075 ----- -1.125 0.852 0.093 RESID 34 (C): -4.527 -0.329 ----- ----- ----- 0.870 RESID 35 (K): -0.201 -0.208 ----- 1.430 ----- -0.400 RESID 36 (L): -1.882 ----- ----- ----- ----- -0.042 RESID 37 (T): -4.264 -0.318 ----- -0.266 ----- -0.090 RESID 38 (P): ----- 0.018 ----- 0.180 ----- ----- RESID 39 (G): 0.734 ----- ----- 0.375 ----- 0.302 RESID 40 (S): 0.291 -0.273 ----- 0.692 -0.816 0.325 RESID 41 (Q): -1.202 -0.294 ----- -0.775 -1.359 0.644 RESID 42 (C): -0.737 0.325 ----- -3.614 ----- 0.306 RESID 43 (N): -1.786 0.230 ----- -1.016 ----- 0.083 RESID 44 (Y): -1.047 0.149 ----- -0.770 0.278 0.282 RESID 45 (G): -2.565 ----- ----- -0.325 ----- 0.340 RESID 46 (E): 0.725 0.259 ----- -1.785 -0.718 0.714 RESID 47 (C): -3.835 0.354 ----- -2.670 15.149 1.032 RESID 48 (C): 1.497 0.923 ----- -6.155 19.190 0.230 RESID 49 (D): 0.435 0.159 ----- -0.800 -0.561 1.196 RESID 50 (Q): 2.060 -0.026 ----- 0.042 -1.143 0.617 RESID 51 (C): -7.969 0.551 ----- ----- 17.907 0.287 RESID 52 (R): 3.204 0.287 ----- 1.224 -1.360 0.873 RESID 53 (F): -1.877 0.443 ----- -1.556 -1.119 -0.059 RESID 54 (K): -1.545 0.080 ----- 1.077 1.796 -0.226 RESID 55 (K): -5.713 0.082 ----- -0.237 0.163 0.001 RESID 56 (A): -2.440 -0.069 ----- -0.704 -0.560 0.158 RESID 57 (G): -2.392 ----- ----- 0.270 ----- 0.014 RESID 58 (T): -2.397 -0.143 ----- 0.086 0.483 -0.071 RESID 59 (V): 2.838 0.243 ----- 1.522 -0.079 0.619 RESID 60 (C): -4.803 0.466 ----- -3.911 15.540 0.819 RESID 61 (R): 5.611 -0.237 ----- ----- ----- 0.210 RESID 62 (I): 8.597 -0.815 ----- 0.444 -2.588 0.184 RESID 63 (A): -2.922 0.003 ----- -3.122 0.956 -0.884 RESID 64 (R): 2.872 -0.017 ----- -0.556 0.445 -0.299 RESID 65 (G): 2.609 ----- ----- 0.074 ----- 0.001 RESID 66 (D): 2.021 0.320 ----- -0.790 -1.315 1.182 RESID 67 (W): -2.066 -0.050 ----- -0.743 0.132 -0.233 RESID 68 (N): 0.042 0.047 ----- -0.563 -0.135 -0.104 RESID 69 (D): -0.165 0.168 ----- -2.607 -3.008 -0.184 RESID 70 (D): -2.498 0.196 ----- -2.307 1.129 0.008 RESID 71 (Y): -3.436 0.290 ----- -1.181 -0.660 0.417 RESID 72 (C): 1.972 0.235 ----- -5.114 7.236 0.844 RESID 73 (T): 0.588 0.029 ----- 0.142 0.728 1.306 RESID 74 (G): -0.343 ----- ----- -1.365 ----- 0.476 RESID 75 (K): -1.594 -0.535 ----- -1.197 -1.047 0.454 RESID 76 (S): -1.296 0.437 ----- 5.555 -1.142 -0.476 RESID 77 (S): 2.731 -0.132 ----- 0.736 1.177 0.706 RESID 78 (D): 0.263 0.255 ----- -1.380 -2.087 0.871 RESID 79 (C): -1.097 0.299 ----- -2.921 11.243 0.355 RESID 80 (P): ----- -0.204 ----- 0.622 -0.817 ----- RESID 81 (W): 1.492 -0.303 ----- -1.818 -0.544 -0.285 RESID 82 (N): 6.683 0.198 ----- -0.491 1.628 -0.397 DATA CS_STAT_INFO N RMS: 3.536 ppm Count: 76 Average Difference: -0.188 +/- 3.554 ppm DATA CS_STAT_INFO HA RMS: 0.338 ppm Count: 88 Average Difference: -0.096 +/- 0.327 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.251 ppm Count: 65 Average Difference: 0.822 +/- 2.112 ppm DATA CS_STAT_INFO CB RMS: 6.145 ppm Count: 54 Average Difference: -1.959 +/- 5.879 ppm DATA CS_STAT_INFO HN RMS: 0.517 ppm Count: 76 Average Difference: -0.247 +/- 0.458 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.820 4.820 4.393 0.427 RESID 2 (P): CA 61.900 61.900 65.068 -3.168 RESID 3 (P): HA 4.110 4.110 4.339 -0.229 RESID 3 (P): CA 63.200 63.200 62.763 0.437 RESID 3 (P): CB 30.800 30.800 31.015 -0.214 RESID 4 (V): N 121.900 121.900 123.453 -1.553 RESID 4 (V): HA 4.180 4.180 4.520 -0.340 RESID 4 (V): CA 62.700 62.700 60.375 2.325 RESID 4 (V): CB 31.800 31.800 33.474 -1.674 RESID 4 (V): H 8.200 8.200 7.697 0.503 RESID 5 (C): N 133.000 133.000 128.631 4.369 RESID 5 (C): HA 5.000 5.000 4.672 0.328 RESID 5 (C): CA 53.100 53.100 58.565 -5.465 RESID 5 (C): H 9.470 9.470 9.173 0.297 RESID 6 (G): N 121.200 121.200 118.958 2.242 RESID 6 (G): H 9.580 9.580 9.465 0.115 RESID 7 (N): N 120.500 120.500 117.751 2.749 RESID 7 (N): HA 4.730 4.730 4.813 -0.083 RESID 7 (N): H 8.270 8.270 8.254 0.016 RESID 8 (K): N 113.600 113.600 116.157 -2.557 RESID 8 (K): HA 3.380 3.380 4.040 -0.660 RESID 8 (K): CA 56.800 56.800 58.174 -1.374 RESID 8 (K): CB 33.000 33.000 31.172 1.828 RESID 8 (K): H 8.800 8.800 7.940 0.860 RESID 9 (I): N 119.200 119.200 117.864 1.336 RESID 9 (I): HA 4.240 4.240 4.412 -0.172 RESID 9 (I): CA 59.700 59.700 59.443 0.257 RESID 9 (I): H 7.500 7.500 7.605 -0.105 RESID 10 (L): N 135.300 135.300 127.980 7.320 RESID 10 (L): HA 4.510 4.510 4.310 0.200 RESID 10 (L): CA 55.700 55.700 55.804 -0.104 RESID 10 (L): H 9.270 9.270 8.919 0.351 RESID 11 (E): N 131.700 131.700 120.690 11.010 RESID 11 (E): HA 4.610 4.610 4.440 0.170 RESID 11 (E): CB 29.100 29.100 32.078 -2.978 RESID 11 (E): H 9.070 9.070 9.060 0.010 RESID 12 (Q): N 120.500 120.500 122.215 -1.715 RESID 12 (Q): HA 4.060 4.060 4.149 -0.088 RESID 12 (Q): CA 57.800 57.800 55.244 2.556 RESID 12 (Q): CB 29.700 29.700 27.352 2.348 RESID 12 (Q): H 8.420 8.420 8.266 0.154 RESID 13 (G): N 113.400 113.400 111.322 2.078 RESID 13 (G): H 8.840 8.840 8.800 0.040 RESID 14 (E): N 119.900 119.900 119.955 -0.055 RESID 14 (E): HA 4.640 4.640 4.413 0.227 RESID 14 (E): CB 29.800 29.800 30.308 -0.509 RESID 14 (E): H 8.180 8.180 8.106 0.074 RESID 15 (D): N 119.300 119.300 114.872 4.428 RESID 15 (D): HA 4.790 4.790 4.455 0.335 RESID 15 (D): H 8.790 8.790 8.752 0.038 RESID 16 (C): N 114.200 114.200 116.123 -1.923 RESID 16 (C): HA 4.400 4.400 4.476 -0.076 RESID 16 (C): CA 53.900 53.900 58.215 -4.315 RESID 16 (C): H 7.780 7.780 7.908 -0.128 RESID 17 (D): N 116.500 116.500 119.176 -2.676 RESID 17 (D): HA 4.610 4.610 4.988 -0.378 RESID 17 (D): CA 55.300 55.300 52.600 2.700 RESID 17 (D): H 8.240 8.240 7.894 0.346 RESID 18 (C): N 121.400 121.400 119.859 1.541 RESID 18 (C): HA 5.180 5.180 4.710 0.469 RESID 18 (C): CA 54.500 54.500 58.535 -4.035 RESID 18 (C): CB 47.900 47.900 31.065 16.835 RESID 18 (C): H 9.110 9.110 8.494 0.616 RESID 19 (G): N 109.200 109.200 111.143 -1.943 RESID 19 (G): H 8.350 8.350 8.831 -0.481 RESID 20 (S): N 117.000 117.000 114.158 2.842 RESID 20 (S): HA 4.790 4.790 4.793 -0.003 RESID 20 (S): CB 62.800 62.800 65.382 -2.582 RESID 20 (S): H 8.630 8.630 7.697 0.933 RESID 21 (P): HA 4.120 4.120 4.197 -0.077 RESID 21 (P): CA 63.100 63.100 65.510 -2.410 RESID 22 (A): N 116.400 116.400 117.325 -0.925 RESID 22 (A): HA 4.190 4.190 4.330 -0.140 RESID 22 (A): CA 54.100 54.100 53.655 0.445 RESID 22 (A): CB 18.700 18.700 19.256 -0.555 RESID 22 (A): H 8.020 8.020 7.931 0.089 RESID 23 (N): N 113.600 113.600 116.163 -2.563 RESID 23 (N): HA 4.880 4.880 4.887 -0.007 RESID 23 (N): CA 53.000 53.000 52.620 0.380 RESID 23 (N): CB 40.500 40.500 39.498 1.002 RESID 23 (N): H 7.620 7.620 7.980 -0.360 RESID 24 (C): N 121.000 121.000 122.052 -1.052 RESID 24 (C): HA 4.770 4.770 4.360 0.410 RESID 24 (C): CB 42.600 42.600 25.275 17.325 RESID 24 (C): H 7.790 7.790 7.916 -0.126 RESID 25 (Q): N 129.500 129.500 127.626 1.874 RESID 25 (Q): HA 4.610 4.610 4.297 0.313 RESID 25 (Q): CA 55.400 55.400 55.502 -0.102 RESID 25 (Q): CB 29.700 29.700 27.464 2.236 RESID 25 (Q): H 9.270 9.270 8.335 0.935 RESID 26 (D): N 119.600 119.600 121.186 -1.586 RESID 26 (D): HA 4.890 4.890 4.840 0.050 RESID 26 (D): CB 42.700 42.700 42.055 0.645 RESID 26 (D): H 7.670 7.670 7.853 -0.183 RESID 27 (R): N 125.100 125.100 122.874 2.226 RESID 27 (R): HA 4.230 4.230 4.069 0.161 RESID 27 (R): CA 57.600 57.600 58.376 -0.776 RESID 27 (R): CB 29.700 29.700 30.237 -0.537 RESID 27 (R): H 9.050 9.050 8.559 0.491 RESID 28 (C): N 115.300 115.300 116.568 -1.268 RESID 28 (C): HA 4.740 4.740 4.641 0.099 RESID 28 (C): CA 52.600 52.600 57.834 -5.234 RESID 28 (C): H 7.880 7.880 7.951 -0.071 RESID 29 (C): N 118.400 118.400 118.703 -0.303 RESID 29 (C): HA 4.790 4.790 4.689 0.101 RESID 29 (C): H 7.650 7.650 7.685 -0.035 RESID 30 (N): N 127.300 127.300 121.467 5.833 RESID 30 (N): HA 4.690 4.690 5.007 -0.317 RESID 30 (N): CB 37.600 37.600 41.846 -4.247 RESID 30 (N): H 9.040 9.040 8.221 0.819 RESID 31 (A): N 128.800 128.800 129.734 -0.934 RESID 31 (A): HA 4.310 4.310 4.622 -0.312 RESID 31 (A): CA 54.200 54.200 54.373 -0.173 RESID 31 (A): CB 19.700 19.700 18.832 0.868 RESID 31 (A): H 8.510 8.510 8.616 -0.106 RESID 32 (A): N 113.300 113.300 120.646 -7.346 RESID 32 (A): HA 4.220 4.220 4.067 0.153 RESID 32 (A): CA 53.700 53.700 54.607 -0.907 RESID 32 (A): CB 19.300 19.300 18.962 0.338 RESID 32 (A): H 8.150 8.150 8.207 -0.057 RESID 33 (T): N 104.100 104.100 110.403 -6.303 RESID 33 (T): HA 4.540 4.540 4.447 0.093 RESID 33 (T): CA 60.500 60.500 61.668 -1.168 RESID 33 (T): CB 70.900 70.900 70.121 0.779 RESID 33 (T): H 7.420 7.420 7.318 0.102 RESID 34 (C): N 115.600 115.600 120.408 -4.808 RESID 34 (C): HA 3.960 3.960 4.165 -0.205 RESID 34 (C): H 8.990 8.990 8.087 0.903 RESID 35 (K): N 115.000 115.000 115.838 -0.838 RESID 35 (K): HA 4.850 4.850 4.953 -0.103 RESID 35 (K): CA 55.100 55.100 54.456 0.644 RESID 35 (K): H 7.310 7.310 7.677 -0.367 RESID 36 (L): N 119.000 119.000 122.467 -3.467 RESID 36 (L): H 8.630 8.630 8.742 -0.112 RESID 37 (T): N 113.100 113.100 116.411 -3.311 RESID 37 (T): HA 4.250 4.250 4.624 -0.374 RESID 37 (T): CA 59.700 59.700 59.575 0.125 RESID 37 (T): H 8.120 8.120 8.258 -0.138 RESID 38 (P): HA 4.380 4.380 4.273 0.107 RESID 38 (P): CA 64.700 64.700 64.504 0.196 RESID 39 (G): N 113.100 113.100 113.508 -0.408 RESID 39 (G): CA 45.100 45.100 45.070 0.030 RESID 39 (G): H 8.820 8.820 8.471 0.349 RESID 40 (S): N 117.600 117.600 117.001 0.599 RESID 40 (S): HA 4.520 4.520 4.773 -0.253 RESID 40 (S): CA 59.000 59.000 58.846 0.154 RESID 40 (S): CB 63.700 63.700 63.220 0.480 RESID 40 (S): H 8.200 8.200 8.184 0.016 RESID 41 (Q): N 120.700 120.700 124.764 -4.064 RESID 41 (Q): HA 4.070 4.070 4.313 -0.243 RESID 41 (Q): CA 55.100 55.100 54.876 0.224 RESID 41 (Q): CB 30.100 30.100 29.353 0.747 RESID 41 (Q): H 9.150 9.150 8.902 0.248 RESID 42 (C): N 113.300 113.300 112.012 1.288 RESID 42 (C): HA 4.530 4.530 4.437 0.093 RESID 42 (C): CA 53.600 53.600 58.813 -5.213 RESID 42 (C): H 7.630 7.630 7.671 -0.041 RESID 43 (N): N 115.000 115.000 120.258 -5.258 RESID 43 (N): HA 4.880 4.880 4.297 0.583 RESID 43 (N): CA 53.000 53.000 55.412 -2.412 RESID 43 (N): H 8.840 8.840 8.646 0.194 RESID 44 (Y): N 117.400 117.400 116.697 0.703 RESID 44 (Y): HA 4.920 4.920 4.644 0.276 RESID 44 (Y): CA 56.100 56.100 58.166 -2.066 RESID 44 (Y): CB 41.000 41.000 39.714 1.286 RESID 44 (Y): H 7.780 7.780 7.819 -0.039 RESID 45 (G): N 109.700 109.700 109.033 0.667 RESID 45 (G): CA 44.300 44.300 44.399 -0.099 RESID 45 (G): H 8.130 8.130 7.562 0.568 RESID 46 (E): N 120.800 120.800 118.944 1.856 RESID 46 (E): HA 4.300 4.300 4.035 0.265 RESID 46 (E): CA 58.500 58.500 59.363 -0.863 RESID 46 (E): CB 29.300 29.300 29.854 -0.554 RESID 46 (E): H 9.240 9.240 8.313 0.927 RESID 47 (C): N 112.400 112.400 116.083 -3.683 RESID 47 (C): HA 4.860 4.860 4.407 0.453 RESID 47 (C): CA 57.100 57.100 60.322 -3.223 RESID 47 (C): CB 41.200 41.200 26.363 14.837 RESID 47 (C): H 8.540 8.540 7.454 1.086 RESID 48 (C): N 123.200 123.200 120.534 2.666 RESID 48 (C): HA 5.170 5.170 4.334 0.836 RESID 48 (C): CA 54.700 54.700 60.977 -6.277 RESID 48 (C): CB 45.700 45.700 27.655 18.045 RESID 48 (C): H 7.850 7.850 8.145 -0.295 RESID 49 (D): N 127.700 127.700 126.381 1.319 RESID 49 (D): HA 4.930 4.930 4.803 0.127 RESID 49 (D): CA 53.500 53.500 54.173 -0.673 RESID 49 (D): CB 42.400 42.400 42.850 -0.450 RESID 49 (D): H 9.700 9.700 8.228 1.472 RESID 50 (Q): N 126.800 126.800 122.144 4.656 RESID 50 (Q): HA 3.950 3.950 3.935 0.015 RESID 50 (Q): CA 56.800 56.800 56.930 -0.130 RESID 50 (Q): CB 26.500 26.500 26.691 -0.191 RESID 50 (Q): H 9.500 9.500 8.981 0.519 RESID 51 (C): N 105.800 105.800 113.562 -7.762 RESID 51 (C): HA 4.640 4.640 3.922 0.718 RESID 51 (C): CB 43.200 43.200 26.004 17.196 RESID 51 (C): H 8.660 8.660 8.696 -0.036 RESID 52 (R): N 121.000 121.000 117.790 3.210 RESID 52 (R): HA 4.680 4.680 4.472 0.208 RESID 52 (R): CA 55.300 55.300 54.146 1.154 RESID 52 (R): CB 33.100 33.100 34.246 -1.146 RESID 52 (R): H 7.980 7.980 7.126 0.854 RESID 53 (F): N 120.300 120.300 122.110 -1.810 RESID 53 (F): HA 5.040 5.040 4.534 0.506 RESID 53 (F): CA 56.100 56.100 57.810 -1.710 RESID 53 (F): CB 38.200 38.200 39.234 -1.034 RESID 53 (F): H 8.400 8.400 8.414 -0.014 RESID 54 (K): N 123.300 123.300 124.870 -1.570 RESID 54 (K): HA 4.260 4.260 4.186 0.074 RESID 54 (K): CA 57.500 57.500 56.363 1.137 RESID 54 (K): CB 34.200 34.200 32.669 1.531 RESID 54 (K): H 8.530 8.530 8.804 -0.274 RESID 55 (K): N 119.400 119.400 125.259 -5.859 RESID 55 (K): HA 4.110 4.110 4.016 0.094 RESID 55 (K): CA 56.500 56.500 56.778 -0.278 RESID 55 (K): CB 33.300 33.300 33.202 0.098 RESID 55 (K): H 8.440 8.440 8.575 -0.135 RESID 56 (A): N 126.700 126.700 128.934 -2.234 RESID 56 (A): HA 3.930 3.930 3.972 -0.042 RESID 56 (A): CA 52.900 52.900 53.725 -0.825 RESID 56 (A): CB 18.100 18.100 18.390 -0.290 RESID 56 (A): H 8.930 8.930 8.679 0.251 RESID 57 (G): N 109.300 109.300 111.898 -2.598 RESID 57 (G): CA 45.100 45.100 44.860 0.240 RESID 57 (G): H 8.460 8.460 8.441 0.019 RESID 58 (T): N 117.200 117.200 120.068 -2.868 RESID 58 (T): HA 4.260 4.260 4.390 -0.130 RESID 58 (T): CA 63.300 63.300 63.355 -0.055 RESID 58 (T): CB 69.600 69.600 69.215 0.385 RESID 58 (T): H 7.660 7.660 7.724 -0.064 RESID 59 (V): N 130.400 130.400 126.461 3.939 RESID 59 (V): HA 3.900 3.900 3.701 0.199 RESID 59 (V): CA 64.400 64.400 62.239 2.160 RESID 59 (V): CB 31.900 31.900 31.666 0.234 RESID 59 (V): H 9.190 9.190 8.543 0.647 RESID 60 (C): N 121.800 121.800 126.401 -4.601 RESID 60 (C): HA 5.050 5.050 4.503 0.547 RESID 60 (C): CA 54.400 54.400 58.304 -3.905 RESID 60 (C): CB 43.000 43.000 28.095 14.905 RESID 60 (C): H 9.130 9.130 8.207 0.923 RESID 61 (R): N 124.100 124.100 118.241 5.859 RESID 61 (R): HA 4.360 4.360 4.644 -0.284 RESID 61 (R): H 7.580 7.580 7.257 0.323 RESID 62 (I): N 126.200 126.200 117.167 9.033 RESID 62 (I): HA 4.090 4.090 4.554 -0.464 RESID 62 (I): CA 60.300 60.300 60.576 -0.276 RESID 62 (I): CB 38.700 38.700 40.708 -2.008 RESID 62 (I): H 8.490 8.490 8.504 -0.014 RESID 63 (A): N 129.400 129.400 132.367 -2.967 RESID 63 (A): HA 4.310 4.310 4.342 -0.032 RESID 63 (A): CA 51.900 51.900 55.059 -3.159 RESID 63 (A): CB 20.600 20.600 19.532 1.068 RESID 63 (A): H 8.100 8.100 9.088 -0.988 RESID 64 (R): N 120.500 120.500 118.165 2.335 RESID 64 (R): HA 4.290 4.290 4.417 -0.127 RESID 64 (R): CA 56.200 56.200 56.135 0.066 RESID 64 (R): CB 30.500 30.500 30.447 0.053 RESID 64 (R): H 8.140 8.140 8.722 -0.582 RESID 65 (G): N 110.500 110.500 109.374 1.126 RESID 65 (G): CA 45.100 45.100 45.218 -0.118 RESID 65 (G): H 8.040 8.040 7.913 0.127 RESID 66 (D): N 120.700 120.700 121.418 -0.718 RESID 66 (D): HA 4.610 4.610 4.761 -0.151 RESID 66 (D): CA 53.300 53.300 53.777 -0.477 RESID 66 (D): CB 37.600 37.600 40.968 -3.368 RESID 66 (D): H 8.380 8.380 6.919 1.461 RESID 67 (W): N 120.100 120.100 124.178 -4.078 RESID 67 (W): HA 4.760 4.760 4.966 -0.206 RESID 67 (W): CA 57.200 57.200 58.122 -0.922 RESID 67 (W): CB 29.100 29.100 29.400 -0.300 RESID 67 (W): H 7.950 7.950 8.025 -0.075 RESID 68 (N): N 118.400 118.400 117.903 0.497 RESID 68 (N): HA 4.790 4.790 4.940 -0.150 RESID 68 (N): CA 52.800 52.800 53.731 -0.931 RESID 68 (N): CB 39.300 39.300 40.365 -1.065 RESID 68 (N): H 8.180 8.180 8.516 -0.336 RESID 69 (D): N 118.500 118.500 118.785 -0.285 RESID 69 (D): HA 4.620 4.620 4.461 0.159 RESID 69 (D): CA 53.200 53.200 56.197 -2.997 RESID 69 (D): CB 38.000 38.000 41.198 -3.198 RESID 69 (D): H 8.130 8.130 8.563 -0.433 RESID 70 (D): N 120.500 120.500 121.166 -0.666 RESID 70 (D): HA 5.100 5.100 4.833 0.267 RESID 70 (D): CA 52.500 52.500 54.222 -1.722 RESID 70 (D): CB 42.600 42.600 41.861 0.739 RESID 70 (D): H 8.140 8.140 8.375 -0.235 RESID 71 (Y): N 118.900 118.900 124.197 -5.297 RESID 71 (Y): HA 5.210 5.210 4.860 0.350 RESID 71 (Y): CA 56.300 56.300 57.215 -0.915 RESID 71 (Y): CB 42.200 42.200 42.731 -0.531 RESID 71 (Y): H 8.450 8.450 8.246 0.204 RESID 72 (C): N 119.800 119.800 122.265 -2.465 RESID 72 (C): HA 4.900 4.900 4.466 0.434 RESID 72 (C): CA 53.400 53.400 59.107 -5.707 RESID 72 (C): CB 37.200 37.200 29.181 8.019 RESID 72 (C): H 9.330 9.330 8.483 0.847 RESID 73 (T): N 112.700 112.700 114.673 -1.973 RESID 73 (T): HA 4.440 4.440 4.419 0.021 RESID 73 (T): CA 62.300 62.300 61.088 1.212 RESID 73 (T): CB 71.300 71.300 69.890 1.410 RESID 73 (T): H 9.980 9.980 8.682 1.298 RESID 74 (G): N 111.500 111.500 110.536 0.964 RESID 74 (G): CA 45.300 45.300 46.491 -1.191 RESID 74 (G): H 8.530 8.530 7.762 0.768 RESID 75 (K): N 115.800 115.800 116.740 -0.940 RESID 75 (K): HA 4.090 4.090 4.696 -0.606 RESID 75 (K): CA 55.100 55.100 55.534 -0.434 RESID 75 (K): CB 34.200 34.200 34.423 -0.223 RESID 75 (K): H 7.880 7.880 7.481 0.399 RESID 76 (S): N 111.000 111.000 112.323 -1.323 RESID 76 (S): HA 4.200 4.200 3.940 0.260 RESID 76 (S): CA 61.300 61.300 56.971 4.329 RESID 76 (S): CB 64.300 64.300 65.221 -0.921 RESID 76 (S): H 6.510 6.510 6.993 -0.483 RESID 77 (S): N 117.300 117.300 115.439 1.861 RESID 77 (S): HA 4.210 4.210 4.338 -0.128 RESID 77 (S): CA 59.800 59.800 58.892 0.908 RESID 77 (S): CB 64.400 64.400 63.534 0.866 RESID 77 (S): H 9.070 9.070 8.483 0.587 RESID 78 (D): N 122.100 122.100 119.071 3.029 RESID 78 (D): HA 4.950 4.950 4.620 0.330 RESID 78 (D): CA 52.400 52.400 52.397 0.003 RESID 78 (D): CB 40.800 40.800 42.135 -1.335 RESID 78 (D): H 8.340 8.340 7.514 0.826 RESID 79 (C): N 122.300 122.300 123.088 -0.788 RESID 79 (C): HA 5.320 5.320 4.577 0.743 RESID 79 (C): CA 52.000 52.000 56.259 -4.259 RESID 79 (C): CB 39.300 39.300 26.332 12.968 RESID 79 (C): H 9.010 9.010 8.522 0.488 RESID 80 (P): HA 4.420 4.420 4.098 0.322 RESID 80 (P): CA 63.500 63.500 62.831 0.669 RESID 80 (P): CB 32.400 32.400 32.514 -0.113 RESID 81 (W): N 120.500 120.500 122.867 -2.367 RESID 81 (W): HA 4.550 4.550 4.122 0.428 RESID 81 (W): CA 56.400 56.400 58.936 -2.536 RESID 81 (W): CB 29.500 29.500 28.414 1.086 RESID 81 (W): H 8.400 8.400 7.412 0.988 RESID 82 (N): N 120.400 120.400 113.657 6.743 RESID 82 (N): HA 4.750 4.750 4.484 0.266 RESID 82 (N): CA 53.100 53.100 53.651 -0.551 RESID 82 (N): CB 39.000 39.000 37.239 1.761 RESID 82 (N): H 8.040 8.040 8.359 -0.319 N HA C CA CB H RESID 3 (P): ----- -0.229 ----- 0.437 -0.214 ----- RESID 4 (V): -1.553 -0.340 ----- 2.325 -1.674 0.503 RESID 5 (C): 4.369 0.328 ----- -5.465 ----- 0.297 RESID 6 (G): 2.242 ----- ----- ----- ----- 0.115 RESID 7 (N): 2.749 -0.083 ----- ----- ----- 0.016 RESID 8 (K): -2.557 -0.660 ----- -1.374 1.828 0.860 RESID 9 (I): 1.336 -0.172 ----- 0.257 ----- -0.105 RESID 10 (L): 7.320 0.200 ----- -0.104 ----- 0.351 RESID 11 (E): 11.010 0.170 ----- ----- -2.978 0.010 RESID 12 (Q): -1.715 -0.088 ----- 2.556 2.348 0.154 RESID 13 (G): 2.078 ----- ----- ----- ----- 0.040 RESID 14 (E): -0.055 0.227 ----- ----- -0.509 0.074 RESID 15 (D): 4.428 0.335 ----- ----- ----- 0.038 RESID 16 (C): -1.923 -0.076 ----- -4.315 ----- -0.128 RESID 17 (D): -2.676 -0.378 ----- 2.700 ----- 0.346 RESID 18 (C): 1.541 0.469 ----- -4.035 16.835 0.616 RESID 19 (G): -1.943 ----- ----- ----- ----- -0.481 RESID 20 (S): 2.842 -0.003 ----- ----- -2.582 0.933 RESID 21 (P): ----- -0.077 ----- -2.410 ----- ----- RESID 22 (A): -0.925 -0.140 ----- 0.445 -0.555 0.089 RESID 23 (N): -2.563 -0.007 ----- 0.380 1.002 -0.360 RESID 24 (C): -1.052 0.410 ----- ----- 17.325 -0.126 RESID 25 (Q): 1.874 0.313 ----- -0.102 2.236 0.935 RESID 26 (D): -1.586 0.050 ----- ----- 0.645 -0.183 RESID 27 (R): 2.226 0.161 ----- -0.776 -0.537 0.491 RESID 28 (C): -1.268 0.099 ----- -5.234 ----- -0.071 RESID 29 (C): -0.303 0.101 ----- ----- ----- -0.035 RESID 30 (N): 5.833 -0.317 ----- ----- -4.247 0.819 RESID 31 (A): -0.934 -0.312 ----- -0.173 0.868 -0.106 RESID 32 (A): -7.346 0.153 ----- -0.907 0.338 -0.057 RESID 33 (T): -6.303 0.093 ----- -1.168 0.779 0.102 RESID 34 (C): -4.808 -0.205 ----- ----- ----- 0.903 RESID 35 (K): -0.838 -0.103 ----- 0.644 ----- -0.367 RESID 36 (L): -3.467 ----- ----- ----- ----- -0.112 RESID 37 (T): -3.311 -0.374 ----- 0.125 ----- -0.138 RESID 38 (P): ----- 0.107 ----- 0.196 ----- ----- RESID 39 (G): -0.408 ----- ----- 0.030 ----- 0.349 RESID 40 (S): 0.599 -0.253 ----- 0.154 0.480 0.016 RESID 41 (Q): -4.064 -0.243 ----- 0.224 0.747 0.248 RESID 42 (C): 1.288 0.093 ----- -5.213 ----- -0.041 RESID 43 (N): -5.258 0.583 ----- -2.412 ----- 0.194 RESID 44 (Y): 0.703 0.276 ----- -2.066 1.286 -0.039 RESID 45 (G): 0.667 ----- ----- -0.099 ----- 0.568 RESID 46 (E): 1.856 0.265 ----- -0.863 -0.554 0.927 RESID 47 (C): -3.683 0.453 ----- -3.223 14.837 1.086 RESID 48 (C): 2.666 0.836 ----- -6.277 18.045 -0.295 RESID 49 (D): 1.319 0.127 ----- -0.673 -0.450 1.472 RESID 50 (Q): 4.656 0.015 ----- -0.130 -0.191 0.519 RESID 51 (C): -7.762 0.718 ----- ----- 17.196 -0.036 RESID 52 (R): 3.210 0.208 ----- 1.154 -1.146 0.854 RESID 53 (F): -1.810 0.506 ----- -1.710 -1.034 -0.014 RESID 54 (K): -1.570 0.074 ----- 1.137 1.531 -0.274 RESID 55 (K): -5.859 0.094 ----- -0.278 0.098 -0.135 RESID 56 (A): -2.234 -0.042 ----- -0.825 -0.290 0.251 RESID 57 (G): -2.598 ----- ----- 0.240 ----- 0.019 RESID 58 (T): -2.868 -0.130 ----- -0.055 0.385 -0.064 RESID 59 (V): 3.939 0.199 ----- 2.160 0.234 0.647 RESID 60 (C): -4.601 0.547 ----- -3.905 14.905 0.923 RESID 61 (R): 5.859 -0.284 ----- ----- ----- 0.323 RESID 62 (I): 9.033 -0.464 ----- -0.276 -2.008 -0.014 RESID 63 (A): -2.967 -0.032 ----- -3.159 1.068 -0.988 RESID 64 (R): 2.335 -0.127 ----- 0.066 0.053 -0.582 RESID 65 (G): 1.126 ----- ----- -0.118 ----- 0.127 RESID 66 (D): -0.718 -0.151 ----- -0.477 -3.368 1.461 RESID 67 (W): -4.078 -0.206 ----- -0.922 -0.300 -0.075 RESID 68 (N): 0.497 -0.150 ----- -0.931 -1.065 -0.336 RESID 69 (D): -0.285 0.159 ----- -2.997 -3.198 -0.433 RESID 70 (D): -0.666 0.267 ----- -1.722 0.739 -0.235 RESID 71 (Y): -5.297 0.350 ----- -0.915 -0.531 0.204 RESID 72 (C): -2.465 0.434 ----- -5.707 8.019 0.847 RESID 73 (T): -1.973 0.021 ----- 1.212 1.410 1.298 RESID 74 (G): 0.964 ----- ----- -1.191 ----- 0.768 RESID 75 (K): -0.940 -0.606 ----- -0.434 -0.223 0.399 RESID 76 (S): -1.323 0.260 ----- 4.329 -0.921 -0.483 RESID 77 (S): 1.861 -0.128 ----- 0.908 0.866 0.587 RESID 78 (D): 3.029 0.330 ----- 0.003 -1.335 0.826 RESID 79 (C): -0.788 0.743 ----- -4.259 12.968 0.488 RESID 80 (P): ----- 0.322 ----- 0.669 -0.113 ----- RESID 81 (W): -2.367 0.428 ----- -2.536 1.086 0.988 RESID 82 (N): 6.743 0.266 ----- -0.551 1.761 -0.319 DATA CS_STAT_INFO N RMS: 3.597 ppm Count: 76 Average Difference: 0.151 +/- 3.617 ppm DATA CS_STAT_INFO HA RMS: 0.377 ppm Count: 88 Average Difference: -0.137 +/- 0.353 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.330 ppm Count: 65 Average Difference: 0.935 +/- 2.151 ppm DATA CS_STAT_INFO CB RMS: 6.056 ppm Count: 54 Average Difference: -2.072 +/- 5.743 ppm DATA CS_STAT_INFO HN RMS: 0.548 ppm Count: 76 Average Difference: -0.230 +/- 0.501 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.820 4.820 4.635 0.185 RESID 2 (P): CA 61.900 61.900 62.123 -0.223 RESID 3 (P): HA 4.110 4.110 4.543 -0.433 RESID 3 (P): CA 63.200 63.200 62.841 0.359 RESID 3 (P): CB 30.800 30.800 31.220 -0.420 RESID 4 (V): N 121.900 121.900 119.728 2.172 RESID 4 (V): HA 4.180 4.180 4.377 -0.197 RESID 4 (V): CA 62.700 62.700 60.140 2.560 RESID 4 (V): CB 31.800 31.800 33.606 -1.806 RESID 4 (V): H 8.200 8.200 7.697 0.503 RESID 5 (C): N 133.000 133.000 128.040 4.960 RESID 5 (C): HA 5.000 5.000 4.618 0.382 RESID 5 (C): CA 53.100 53.100 60.430 -7.330 RESID 5 (C): H 9.470 9.470 8.934 0.536 RESID 6 (G): N 121.200 121.200 116.904 4.296 RESID 6 (G): H 9.580 9.580 8.786 0.794 RESID 7 (N): N 120.500 120.500 118.371 2.129 RESID 7 (N): HA 4.730 4.730 4.749 -0.019 RESID 7 (N): H 8.270 8.270 7.954 0.316 RESID 8 (K): N 113.600 113.600 115.880 -2.280 RESID 8 (K): HA 3.380 3.380 4.080 -0.700 RESID 8 (K): CA 56.800 56.800 57.879 -1.079 RESID 8 (K): CB 33.000 33.000 31.476 1.524 RESID 8 (K): H 8.800 8.800 7.790 1.010 RESID 9 (I): N 119.200 119.200 119.835 -0.635 RESID 9 (I): HA 4.240 4.240 4.226 0.014 RESID 9 (I): CA 59.700 59.700 58.475 1.225 RESID 9 (I): H 7.500 7.500 7.736 -0.236 RESID 10 (L): N 135.300 135.300 129.574 5.726 RESID 10 (L): HA 4.510 4.510 4.492 0.018 RESID 10 (L): CA 55.700 55.700 54.911 0.789 RESID 10 (L): H 9.270 9.270 8.835 0.435 RESID 11 (E): N 131.700 131.700 120.284 11.416 RESID 11 (E): HA 4.610 4.610 4.498 0.112 RESID 11 (E): CB 29.100 29.100 31.870 -2.770 RESID 11 (E): H 9.070 9.070 8.198 0.872 RESID 12 (Q): N 120.500 120.500 122.252 -1.752 RESID 12 (Q): HA 4.060 4.060 4.196 -0.136 RESID 12 (Q): CA 57.800 57.800 55.094 2.706 RESID 12 (Q): CB 29.700 29.700 27.241 2.459 RESID 12 (Q): H 8.420 8.420 8.005 0.415 RESID 13 (G): N 113.400 113.400 112.760 0.640 RESID 13 (G): H 8.840 8.840 8.877 -0.037 RESID 14 (E): N 119.900 119.900 116.256 3.644 RESID 14 (E): HA 4.640 4.640 4.370 0.271 RESID 14 (E): CB 29.800 29.800 30.841 -1.041 RESID 14 (E): H 8.180 8.180 8.233 -0.053 RESID 15 (D): N 119.300 119.300 116.432 2.868 RESID 15 (D): HA 4.790 4.790 4.429 0.361 RESID 15 (D): H 8.790 8.790 8.777 0.013 RESID 16 (C): N 114.200 114.200 116.959 -2.759 RESID 16 (C): HA 4.400 4.400 4.514 -0.114 RESID 16 (C): CA 53.900 53.900 58.371 -4.471 RESID 16 (C): H 7.780 7.780 8.014 -0.234 RESID 17 (D): N 116.500 116.500 121.481 -4.981 RESID 17 (D): HA 4.610 4.610 4.853 -0.243 RESID 17 (D): CA 55.300 55.300 52.840 2.460 RESID 17 (D): H 8.240 8.240 7.968 0.272 RESID 18 (C): N 121.400 121.400 119.538 1.862 RESID 18 (C): HA 5.180 5.180 4.707 0.473 RESID 18 (C): CA 54.500 54.500 57.982 -3.482 RESID 18 (C): CB 47.900 47.900 30.817 17.083 RESID 18 (C): H 9.110 9.110 8.536 0.574 RESID 19 (G): N 109.200 109.200 110.258 -1.058 RESID 19 (G): H 8.350 8.350 8.695 -0.345 RESID 20 (S): N 117.000 117.000 113.345 3.655 RESID 20 (S): HA 4.790 4.790 4.850 -0.060 RESID 20 (S): CB 62.800 62.800 64.121 -1.321 RESID 20 (S): H 8.630 8.630 7.627 1.003 RESID 21 (P): HA 4.120 4.120 4.215 -0.095 RESID 21 (P): CA 63.100 63.100 65.104 -2.004 RESID 22 (A): N 116.400 116.400 118.418 -2.018 RESID 22 (A): HA 4.190 4.190 4.310 -0.120 RESID 22 (A): CA 54.100 54.100 53.510 0.590 RESID 22 (A): CB 18.700 18.700 19.214 -0.514 RESID 22 (A): H 8.020 8.020 7.617 0.403 RESID 23 (N): N 113.600 113.600 115.805 -2.205 RESID 23 (N): HA 4.880 4.880 4.878 0.002 RESID 23 (N): CA 53.000 53.000 52.179 0.821 RESID 23 (N): CB 40.500 40.500 39.065 1.435 RESID 23 (N): H 7.620 7.620 8.004 -0.384 RESID 24 (C): N 121.000 121.000 121.582 -0.582 RESID 24 (C): HA 4.770 4.770 4.349 0.421 RESID 24 (C): CB 42.600 42.600 25.471 17.129 RESID 24 (C): H 7.790 7.790 7.908 -0.118 RESID 25 (Q): N 129.500 129.500 127.432 2.068 RESID 25 (Q): HA 4.610 4.610 4.313 0.297 RESID 25 (Q): CA 55.400 55.400 55.406 -0.006 RESID 25 (Q): CB 29.700 29.700 27.433 2.267 RESID 25 (Q): H 9.270 9.270 8.395 0.875 RESID 26 (D): N 119.600 119.600 121.264 -1.664 RESID 26 (D): HA 4.890 4.890 4.795 0.095 RESID 26 (D): CB 42.700 42.700 42.603 0.097 RESID 26 (D): H 7.670 7.670 7.738 -0.068 RESID 27 (R): N 125.100 125.100 124.045 1.055 RESID 27 (R): HA 4.230 4.230 4.162 0.068 RESID 27 (R): CA 57.600 57.600 58.196 -0.596 RESID 27 (R): CB 29.700 29.700 30.218 -0.518 RESID 27 (R): H 9.050 9.050 8.647 0.403 RESID 28 (C): N 115.300 115.300 117.153 -1.853 RESID 28 (C): HA 4.740 4.740 4.664 0.076 RESID 28 (C): CA 52.600 52.600 57.832 -5.232 RESID 28 (C): H 7.880 7.880 7.849 0.031 RESID 29 (C): N 118.400 118.400 118.881 -0.481 RESID 29 (C): HA 4.790 4.790 4.696 0.094 RESID 29 (C): H 7.650 7.650 7.667 -0.017 RESID 30 (N): N 127.300 127.300 121.831 5.469 RESID 30 (N): HA 4.690 4.690 5.037 -0.347 RESID 30 (N): CB 37.600 37.600 41.976 -4.376 RESID 30 (N): H 9.040 9.040 8.329 0.711 RESID 31 (A): N 128.800 128.800 129.886 -1.086 RESID 31 (A): HA 4.310 4.310 4.601 -0.291 RESID 31 (A): CA 54.200 54.200 54.425 -0.225 RESID 31 (A): CB 19.700 19.700 18.838 0.862 RESID 31 (A): H 8.510 8.510 8.671 -0.161 RESID 32 (A): N 113.300 113.300 119.022 -5.722 RESID 32 (A): HA 4.220 4.220 4.034 0.186 RESID 32 (A): CA 53.700 53.700 54.026 -0.326 RESID 32 (A): CB 19.300 19.300 18.817 0.483 RESID 32 (A): H 8.150 8.150 8.267 -0.117 RESID 33 (T): N 104.100 104.100 109.821 -5.721 RESID 33 (T): HA 4.540 4.540 4.476 0.064 RESID 33 (T): CA 60.500 60.500 61.601 -1.101 RESID 33 (T): CB 70.900 70.900 70.157 0.743 RESID 33 (T): H 7.420 7.420 7.287 0.134 RESID 34 (C): N 115.600 115.600 119.955 -4.355 RESID 34 (C): HA 3.960 3.960 4.303 -0.343 RESID 34 (C): H 8.990 8.990 8.096 0.894 RESID 35 (K): N 115.000 115.000 115.629 -0.629 RESID 35 (K): HA 4.850 4.850 5.097 -0.247 RESID 35 (K): CA 55.100 55.100 54.602 0.498 RESID 35 (K): H 7.310 7.310 7.713 -0.403 RESID 36 (L): N 119.000 119.000 122.690 -3.690 RESID 36 (L): H 8.630 8.630 8.700 -0.070 RESID 37 (T): N 113.100 113.100 116.386 -3.286 RESID 37 (T): HA 4.250 4.250 4.327 -0.077 RESID 37 (T): CA 59.700 59.700 60.792 -1.092 RESID 37 (T): H 8.120 8.120 8.020 0.100 RESID 38 (P): HA 4.380 4.380 4.198 0.182 RESID 38 (P): CA 64.700 64.700 64.095 0.605 RESID 39 (G): N 113.100 113.100 113.567 -0.467 RESID 39 (G): CA 45.100 45.100 44.922 0.178 RESID 39 (G): H 8.820 8.820 8.682 0.138 RESID 40 (S): N 117.600 117.600 116.369 1.231 RESID 40 (S): HA 4.520 4.520 5.010 -0.490 RESID 40 (S): CA 59.000 59.000 57.517 1.482 RESID 40 (S): CB 63.700 63.700 66.006 -2.306 RESID 40 (S): H 8.200 8.200 7.710 0.490 RESID 41 (Q): N 120.700 120.700 119.586 1.114 RESID 41 (Q): HA 4.070 4.070 4.391 -0.321 RESID 41 (Q): CA 55.100 55.100 56.013 -0.913 RESID 41 (Q): CB 30.100 30.100 31.591 -1.491 RESID 41 (Q): H 9.150 9.150 8.194 0.956 RESID 42 (C): N 113.300 113.300 114.299 -0.999 RESID 42 (C): HA 4.530 4.530 4.013 0.517 RESID 42 (C): CA 53.600 53.600 57.166 -3.566 RESID 42 (C): H 7.630 7.630 7.130 0.500 RESID 43 (N): N 115.000 115.000 115.746 -0.746 RESID 43 (N): HA 4.880 4.880 4.600 0.280 RESID 43 (N): CA 53.000 53.000 53.949 -0.949 RESID 43 (N): H 8.840 8.840 8.722 0.118 RESID 44 (Y): N 117.400 117.400 118.818 -1.418 RESID 44 (Y): HA 4.920 4.920 4.737 0.183 RESID 44 (Y): CA 56.100 56.100 57.404 -1.304 RESID 44 (Y): CB 41.000 41.000 39.850 1.150 RESID 44 (Y): H 7.780 7.780 7.830 -0.050 RESID 45 (G): N 109.700 109.700 113.276 -3.576 RESID 45 (G): CA 44.300 44.300 44.593 -0.293 RESID 45 (G): H 8.130 8.130 7.628 0.502 RESID 46 (E): N 120.800 120.800 119.543 1.257 RESID 46 (E): HA 4.300 4.300 4.074 0.226 RESID 46 (E): CA 58.500 58.500 58.982 -0.482 RESID 46 (E): CB 29.300 29.300 29.912 -0.612 RESID 46 (E): H 9.240 9.240 8.455 0.785 RESID 47 (C): N 112.400 112.400 117.822 -5.422 RESID 47 (C): HA 4.860 4.860 4.406 0.454 RESID 47 (C): CA 57.100 57.100 59.940 -2.840 RESID 47 (C): CB 41.200 41.200 26.215 14.985 RESID 47 (C): H 8.540 8.540 7.422 1.118 RESID 48 (C): N 123.200 123.200 120.821 2.379 RESID 48 (C): HA 5.170 5.170 4.532 0.638 RESID 48 (C): CA 54.700 54.700 59.715 -5.015 RESID 48 (C): CB 45.700 45.700 27.058 18.642 RESID 48 (C): H 7.850 7.850 7.586 0.264 RESID 49 (D): N 127.700 127.700 128.781 -1.081 RESID 49 (D): HA 4.930 4.930 4.740 0.190 RESID 49 (D): CA 53.500 53.500 54.701 -1.201 RESID 49 (D): CB 42.400 42.400 42.883 -0.483 RESID 49 (D): H 9.700 9.700 8.335 1.365 RESID 50 (Q): N 126.800 126.800 124.347 2.453 RESID 50 (Q): HA 3.950 3.950 3.981 -0.031 RESID 50 (Q): CA 56.800 56.800 56.676 0.124 RESID 50 (Q): CB 26.500 26.500 27.671 -1.171 RESID 50 (Q): H 9.500 9.500 8.912 0.588 RESID 51 (C): N 105.800 105.800 114.023 -8.223 RESID 51 (C): HA 4.640 4.640 4.160 0.480 RESID 51 (C): CB 43.200 43.200 25.589 17.611 RESID 51 (C): H 8.660 8.660 8.402 0.258 RESID 52 (R): N 121.000 121.000 118.055 2.945 RESID 52 (R): HA 4.680 4.680 4.450 0.230 RESID 52 (R): CA 55.300 55.300 54.114 1.186 RESID 52 (R): CB 33.100 33.100 33.832 -0.732 RESID 52 (R): H 7.980 7.980 7.153 0.827 RESID 53 (F): N 120.300 120.300 122.400 -2.100 RESID 53 (F): HA 5.040 5.040 4.586 0.454 RESID 53 (F): CA 56.100 56.100 57.581 -1.481 RESID 53 (F): CB 38.200 38.200 39.259 -1.059 RESID 53 (F): H 8.400 8.400 8.442 -0.042 RESID 54 (K): N 123.300 123.300 124.672 -1.372 RESID 54 (K): HA 4.260 4.260 4.222 0.038 RESID 54 (K): CA 57.500 57.500 56.163 1.337 RESID 54 (K): CB 34.200 34.200 32.762 1.438 RESID 54 (K): H 8.530 8.530 8.809 -0.279 RESID 55 (K): N 119.400 119.400 125.261 -5.861 RESID 55 (K): HA 4.110 4.110 4.005 0.105 RESID 55 (K): CA 56.500 56.500 56.775 -0.275 RESID 55 (K): CB 33.300 33.300 33.285 0.015 RESID 55 (K): H 8.440 8.440 8.532 -0.092 RESID 56 (A): N 126.700 126.700 127.436 -0.736 RESID 56 (A): HA 3.930 3.930 4.022 -0.092 RESID 56 (A): CA 52.900 52.900 53.499 -0.599 RESID 56 (A): CB 18.100 18.100 18.585 -0.485 RESID 56 (A): H 8.930 8.930 8.664 0.266 RESID 57 (G): N 109.300 109.300 111.402 -2.102 RESID 57 (G): CA 45.100 45.100 44.858 0.241 RESID 57 (G): H 8.460 8.460 8.394 0.066 RESID 58 (T): N 117.200 117.200 120.133 -2.933 RESID 58 (T): HA 4.260 4.260 4.443 -0.183 RESID 58 (T): CA 63.300 63.300 62.731 0.569 RESID 58 (T): CB 69.600 69.600 68.646 0.954 RESID 58 (T): H 7.660 7.660 7.782 -0.122 RESID 59 (V): N 130.400 130.400 128.544 1.856 RESID 59 (V): HA 3.900 3.900 3.564 0.336 RESID 59 (V): CA 64.400 64.400 63.601 0.799 RESID 59 (V): CB 31.900 31.900 32.128 -0.228 RESID 59 (V): H 9.190 9.190 8.747 0.443 RESID 60 (C): N 121.800 121.800 126.681 -4.881 RESID 60 (C): HA 5.050 5.050 4.622 0.428 RESID 60 (C): CA 54.400 54.400 58.641 -4.241 RESID 60 (C): CB 43.000 43.000 28.494 14.506 RESID 60 (C): H 9.130 9.130 8.529 0.601 RESID 61 (R): N 124.100 124.100 117.855 6.245 RESID 61 (R): HA 4.360 4.360 4.677 -0.317 RESID 61 (R): H 7.580 7.580 7.283 0.297 RESID 62 (I): N 126.200 126.200 117.134 9.066 RESID 62 (I): HA 4.090 4.090 4.529 -0.439 RESID 62 (I): CA 60.300 60.300 60.626 -0.326 RESID 62 (I): CB 38.700 38.700 41.304 -2.604 RESID 62 (I): H 8.490 8.490 8.427 0.063 RESID 63 (A): N 129.400 129.400 132.757 -3.357 RESID 63 (A): HA 4.310 4.310 4.221 0.089 RESID 63 (A): CA 51.900 51.900 55.038 -3.138 RESID 63 (A): CB 20.600 20.600 19.360 1.240 RESID 63 (A): H 8.100 8.100 8.985 -0.885 RESID 64 (R): N 120.500 120.500 117.828 2.672 RESID 64 (R): HA 4.290 4.290 4.385 -0.095 RESID 64 (R): CA 56.200 56.200 56.247 -0.047 RESID 64 (R): CB 30.500 30.500 30.597 -0.097 RESID 64 (R): H 8.140 8.140 8.612 -0.472 RESID 65 (G): N 110.500 110.500 109.475 1.025 RESID 65 (G): CA 45.100 45.100 45.087 0.013 RESID 65 (G): H 8.040 8.040 7.905 0.135 RESID 66 (D): N 120.700 120.700 120.898 -0.198 RESID 66 (D): HA 4.610 4.610 4.837 -0.227 RESID 66 (D): CA 53.300 53.300 53.779 -0.479 RESID 66 (D): CB 37.600 37.600 41.053 -3.453 RESID 66 (D): H 8.380 8.380 6.892 1.488 RESID 67 (W): N 120.100 120.100 123.429 -3.329 RESID 67 (W): HA 4.760 4.760 4.962 -0.202 RESID 67 (W): CA 57.200 57.200 58.249 -1.049 RESID 67 (W): CB 29.100 29.100 29.457 -0.357 RESID 67 (W): H 7.950 7.950 7.849 0.101 RESID 68 (N): N 118.400 118.400 118.199 0.201 RESID 68 (N): HA 4.790 4.790 4.976 -0.186 RESID 68 (N): CA 52.800 52.800 53.567 -0.767 RESID 68 (N): CB 39.300 39.300 40.493 -1.193 RESID 68 (N): H 8.180 8.180 8.668 -0.488 RESID 69 (D): N 118.500 118.500 118.784 -0.284 RESID 69 (D): HA 4.620 4.620 4.444 0.176 RESID 69 (D): CA 53.200 53.200 56.164 -2.964 RESID 69 (D): CB 38.000 38.000 41.170 -3.170 RESID 69 (D): H 8.130 8.130 8.603 -0.473 RESID 70 (D): N 120.500 120.500 121.001 -0.501 RESID 70 (D): HA 5.100 5.100 4.900 0.200 RESID 70 (D): CA 52.500 52.500 53.861 -1.361 RESID 70 (D): CB 42.600 42.600 42.068 0.532 RESID 70 (D): H 8.140 8.140 8.359 -0.219 RESID 71 (Y): N 118.900 118.900 123.353 -4.453 RESID 71 (Y): HA 5.210 5.210 4.834 0.376 RESID 71 (Y): CA 56.300 56.300 57.341 -1.041 RESID 71 (Y): CB 42.200 42.200 43.084 -0.884 RESID 71 (Y): H 8.450 8.450 8.238 0.212 RESID 72 (C): N 119.800 119.800 120.235 -0.435 RESID 72 (C): HA 4.900 4.900 4.346 0.554 RESID 72 (C): CA 53.400 53.400 60.373 -6.973 RESID 72 (C): CB 37.200 37.200 28.206 8.994 RESID 72 (C): H 9.330 9.330 8.569 0.761 RESID 73 (T): N 112.700 112.700 113.155 -0.455 RESID 73 (T): HA 4.440 4.440 4.379 0.061 RESID 73 (T): CA 62.300 62.300 61.681 0.619 RESID 73 (T): CB 71.300 71.300 70.266 1.034 RESID 73 (T): H 9.980 9.980 8.676 1.304 RESID 74 (G): N 111.500 111.500 111.325 0.175 RESID 74 (G): CA 45.300 45.300 46.437 -1.137 RESID 74 (G): H 8.530 8.530 7.929 0.601 RESID 75 (K): N 115.800 115.800 117.966 -2.166 RESID 75 (K): HA 4.090 4.090 4.676 -0.586 RESID 75 (K): CA 55.100 55.100 55.488 -0.388 RESID 75 (K): CB 34.200 34.200 34.368 -0.168 RESID 75 (K): H 7.880 7.880 7.546 0.334 RESID 76 (S): N 111.000 111.000 111.493 -0.493 RESID 76 (S): HA 4.200 4.200 4.035 0.165 RESID 76 (S): CA 61.300 61.300 56.524 4.776 RESID 76 (S): CB 64.300 64.300 64.446 -0.146 RESID 76 (S): H 6.510 6.510 7.014 -0.504 RESID 77 (S): N 117.300 117.300 114.928 2.372 RESID 77 (S): HA 4.210 4.210 4.101 0.109 RESID 77 (S): CA 59.800 59.800 59.045 0.755 RESID 77 (S): CB 64.400 64.400 63.373 1.027 RESID 77 (S): H 9.070 9.070 8.241 0.829 RESID 78 (D): N 122.100 122.100 122.457 -0.357 RESID 78 (D): HA 4.950 4.950 4.566 0.384 RESID 78 (D): CA 52.400 52.400 53.916 -1.516 RESID 78 (D): CB 40.800 40.800 43.493 -2.693 RESID 78 (D): H 8.340 8.340 7.727 0.613 RESID 79 (C): N 122.300 122.300 120.618 1.682 RESID 79 (C): HA 5.320 5.320 4.711 0.609 RESID 79 (C): CA 52.000 52.000 56.073 -4.073 RESID 79 (C): CB 39.300 39.300 28.479 10.821 RESID 79 (C): H 9.010 9.010 8.355 0.655 RESID 80 (P): HA 4.420 4.420 4.144 0.276 RESID 80 (P): CA 63.500 63.500 62.879 0.621 RESID 80 (P): CB 32.400 32.400 32.237 0.163 RESID 81 (W): N 120.500 120.500 123.370 -2.870 RESID 81 (W): HA 4.550 4.550 4.199 0.351 RESID 81 (W): CA 56.400 56.400 58.356 -1.956 RESID 81 (W): CB 29.500 29.500 28.526 0.973 RESID 81 (W): H 8.400 8.400 7.558 0.842 RESID 82 (N): N 120.400 120.400 114.675 5.725 RESID 82 (N): HA 4.750 4.750 4.542 0.208 RESID 82 (N): CA 53.100 53.100 53.520 -0.420 RESID 82 (N): CB 39.000 39.000 37.201 1.799 RESID 82 (N): H 8.040 8.040 8.243 -0.203 N HA C CA CB H RESID 3 (P): ----- -0.433 ----- 0.359 -0.420 ----- RESID 4 (V): 2.172 -0.197 ----- 2.560 -1.806 0.503 RESID 5 (C): 4.960 0.382 ----- -7.330 ----- 0.536 RESID 6 (G): 4.296 ----- ----- ----- ----- 0.794 RESID 7 (N): 2.129 -0.019 ----- ----- ----- 0.316 RESID 8 (K): -2.280 -0.700 ----- -1.079 1.524 1.010 RESID 9 (I): -0.635 0.014 ----- 1.225 ----- -0.236 RESID 10 (L): 5.726 0.018 ----- 0.789 ----- 0.435 RESID 11 (E): 11.416 0.112 ----- ----- -2.770 0.872 RESID 12 (Q): -1.752 -0.136 ----- 2.706 2.459 0.415 RESID 13 (G): 0.640 ----- ----- ----- ----- -0.037 RESID 14 (E): 3.644 0.271 ----- ----- -1.041 -0.053 RESID 15 (D): 2.868 0.361 ----- ----- ----- 0.013 RESID 16 (C): -2.759 -0.114 ----- -4.471 ----- -0.234 RESID 17 (D): -4.981 -0.243 ----- 2.460 ----- 0.272 RESID 18 (C): 1.862 0.473 ----- -3.482 17.083 0.574 RESID 19 (G): -1.058 ----- ----- ----- ----- -0.345 RESID 20 (S): 3.655 -0.060 ----- ----- -1.321 1.003 RESID 21 (P): ----- -0.095 ----- -2.004 ----- ----- RESID 22 (A): -2.018 -0.120 ----- 0.590 -0.514 0.403 RESID 23 (N): -2.205 0.002 ----- 0.821 1.435 -0.384 RESID 24 (C): -0.582 0.421 ----- ----- 17.129 -0.118 RESID 25 (Q): 2.068 0.297 ----- -0.006 2.267 0.875 RESID 26 (D): -1.664 0.095 ----- ----- 0.097 -0.068 RESID 27 (R): 1.055 0.068 ----- -0.596 -0.518 0.403 RESID 28 (C): -1.853 0.076 ----- -5.232 ----- 0.031 RESID 29 (C): -0.481 0.094 ----- ----- ----- -0.017 RESID 30 (N): 5.469 -0.347 ----- ----- -4.376 0.711 RESID 31 (A): -1.086 -0.291 ----- -0.225 0.862 -0.161 RESID 32 (A): -5.722 0.186 ----- -0.326 0.483 -0.117 RESID 33 (T): -5.721 0.064 ----- -1.101 0.743 0.134 RESID 34 (C): -4.355 -0.343 ----- ----- ----- 0.894 RESID 35 (K): -0.629 -0.247 ----- 0.498 ----- -0.403 RESID 36 (L): -3.690 ----- ----- ----- ----- -0.070 RESID 37 (T): -3.286 -0.077 ----- -1.092 ----- 0.100 RESID 38 (P): ----- 0.182 ----- 0.605 ----- ----- RESID 39 (G): -0.467 ----- ----- 0.178 ----- 0.138 RESID 40 (S): 1.231 -0.490 ----- 1.482 -2.306 0.490 RESID 41 (Q): 1.114 -0.321 ----- -0.913 -1.491 0.956 RESID 42 (C): -0.999 0.517 ----- -3.566 ----- 0.500 RESID 43 (N): -0.746 0.280 ----- -0.949 ----- 0.118 RESID 44 (Y): -1.418 0.183 ----- -1.304 1.150 -0.050 RESID 45 (G): -3.576 ----- ----- -0.293 ----- 0.502 RESID 46 (E): 1.257 0.226 ----- -0.482 -0.612 0.785 RESID 47 (C): -5.422 0.454 ----- -2.840 14.985 1.118 RESID 48 (C): 2.379 0.638 ----- -5.015 18.642 0.264 RESID 49 (D): -1.081 0.190 ----- -1.201 -0.483 1.365 RESID 50 (Q): 2.453 -0.031 ----- 0.124 -1.171 0.588 RESID 51 (C): -8.223 0.480 ----- ----- 17.611 0.258 RESID 52 (R): 2.945 0.230 ----- 1.186 -0.732 0.827 RESID 53 (F): -2.100 0.454 ----- -1.481 -1.059 -0.042 RESID 54 (K): -1.372 0.038 ----- 1.337 1.438 -0.279 RESID 55 (K): -5.861 0.105 ----- -0.275 0.015 -0.092 RESID 56 (A): -0.736 -0.092 ----- -0.599 -0.485 0.266 RESID 57 (G): -2.102 ----- ----- 0.241 ----- 0.066 RESID 58 (T): -2.933 -0.183 ----- 0.569 0.954 -0.122 RESID 59 (V): 1.856 0.336 ----- 0.799 -0.228 0.443 RESID 60 (C): -4.881 0.428 ----- -4.241 14.506 0.601 RESID 61 (R): 6.245 -0.317 ----- ----- ----- 0.297 RESID 62 (I): 9.066 -0.439 ----- -0.326 -2.604 0.063 RESID 63 (A): -3.357 0.089 ----- -3.138 1.240 -0.885 RESID 64 (R): 2.672 -0.095 ----- -0.047 -0.097 -0.472 RESID 65 (G): 1.025 ----- ----- 0.013 ----- 0.135 RESID 66 (D): -0.198 -0.227 ----- -0.479 -3.453 1.488 RESID 67 (W): -3.329 -0.202 ----- -1.049 -0.357 0.101 RESID 68 (N): 0.201 -0.186 ----- -0.767 -1.193 -0.488 RESID 69 (D): -0.284 0.176 ----- -2.964 -3.170 -0.473 RESID 70 (D): -0.501 0.200 ----- -1.361 0.532 -0.219 RESID 71 (Y): -4.453 0.376 ----- -1.041 -0.884 0.212 RESID 72 (C): -0.435 0.554 ----- -6.973 8.994 0.761 RESID 73 (T): -0.455 0.061 ----- 0.619 1.034 1.304 RESID 74 (G): 0.175 ----- ----- -1.137 ----- 0.601 RESID 75 (K): -2.166 -0.586 ----- -0.388 -0.168 0.334 RESID 76 (S): -0.493 0.165 ----- 4.776 -0.146 -0.504 RESID 77 (S): 2.372 0.109 ----- 0.755 1.027 0.829 RESID 78 (D): -0.357 0.384 ----- -1.516 -2.693 0.613 RESID 79 (C): 1.682 0.609 ----- -4.073 10.821 0.655 RESID 80 (P): ----- 0.276 ----- 0.621 0.163 ----- RESID 81 (W): -2.870 0.351 ----- -1.956 0.973 0.842 RESID 82 (N): 5.725 0.208 ----- -0.420 1.799 -0.203 DATA CS_STAT_INFO N RMS: 3.452 ppm Count: 76 Average Difference: 0.174 +/- 3.471 ppm DATA CS_STAT_INFO HA RMS: 0.350 ppm Count: 88 Average Difference: -0.117 +/- 0.332 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.301 ppm Count: 65 Average Difference: 0.810 +/- 2.170 ppm DATA CS_STAT_INFO CB RMS: 6.069 ppm Count: 54 Average Difference: -1.923 +/- 5.810 ppm DATA CS_STAT_INFO HN RMS: 0.566 ppm Count: 76 Average Difference: -0.286 +/- 0.491 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.820 4.820 4.354 0.466 RESID 2 (P): CA 61.900 61.900 65.511 -3.611 RESID 3 (P): HA 4.110 4.110 4.335 -0.225 RESID 3 (P): CA 63.200 63.200 62.817 0.383 RESID 3 (P): CB 30.800 30.800 29.956 0.845 RESID 4 (V): N 121.900 121.900 114.986 6.914 RESID 4 (V): HA 4.180 4.180 4.570 -0.390 RESID 4 (V): CA 62.700 62.700 58.681 4.019 RESID 4 (V): CB 31.800 31.800 33.822 -2.022 RESID 4 (V): H 8.200 8.200 8.076 0.124 RESID 5 (C): N 133.000 133.000 123.621 9.379 RESID 5 (C): HA 5.000 5.000 4.831 0.169 RESID 5 (C): CA 53.100 53.100 59.632 -6.532 RESID 5 (C): H 9.470 9.470 8.677 0.793 RESID 6 (G): N 121.200 121.200 115.829 5.371 RESID 6 (G): H 9.580 9.580 8.622 0.958 RESID 7 (N): N 120.500 120.500 118.155 2.345 RESID 7 (N): HA 4.730 4.730 4.820 -0.090 RESID 7 (N): H 8.270 8.270 8.001 0.269 RESID 8 (K): N 113.600 113.600 114.952 -1.352 RESID 8 (K): HA 3.380 3.380 3.934 -0.554 RESID 8 (K): CA 56.800 56.800 57.875 -1.075 RESID 8 (K): CB 33.000 33.000 30.318 2.682 RESID 8 (K): H 8.800 8.800 8.317 0.483 RESID 9 (I): N 119.200 119.200 116.846 2.354 RESID 9 (I): HA 4.240 4.240 4.339 -0.099 RESID 9 (I): CA 59.700 59.700 58.696 1.004 RESID 9 (I): H 7.500 7.500 7.397 0.103 RESID 10 (L): N 135.300 135.300 123.082 12.218 RESID 10 (L): HA 4.510 4.510 4.453 0.057 RESID 10 (L): CA 55.700 55.700 54.242 1.458 RESID 10 (L): H 9.270 9.270 8.697 0.573 RESID 11 (E): N 131.700 131.700 120.731 10.969 RESID 11 (E): HA 4.610 4.610 3.874 0.736 RESID 11 (E): CB 29.100 29.100 29.041 0.059 RESID 11 (E): H 9.070 9.070 8.461 0.609 RESID 12 (Q): N 120.500 120.500 116.945 3.555 RESID 12 (Q): HA 4.060 4.060 4.018 0.042 RESID 12 (Q): CA 57.800 57.800 58.273 -0.473 RESID 12 (Q): CB 29.700 29.700 27.691 2.009 RESID 12 (Q): H 8.420 8.420 8.833 -0.413 RESID 13 (G): N 113.400 113.400 106.089 7.311 RESID 13 (G): H 8.840 8.840 8.059 0.781 RESID 14 (E): N 119.900 119.900 122.421 -2.521 RESID 14 (E): HA 4.640 4.640 4.449 0.191 RESID 14 (E): CB 29.800 29.800 31.060 -1.260 RESID 14 (E): H 8.180 8.180 8.435 -0.255 RESID 15 (D): N 119.300 119.300 116.535 2.765 RESID 15 (D): HA 4.790 4.790 4.481 0.309 RESID 15 (D): H 8.790 8.790 8.642 0.148 RESID 16 (C): N 114.200 114.200 115.838 -1.638 RESID 16 (C): HA 4.400 4.400 4.515 -0.115 RESID 16 (C): CA 53.900 53.900 58.336 -4.436 RESID 16 (C): H 7.780 7.780 7.971 -0.191 RESID 17 (D): N 116.500 116.500 121.697 -5.197 RESID 17 (D): HA 4.610 4.610 4.794 -0.184 RESID 17 (D): CA 55.300 55.300 53.586 1.714 RESID 17 (D): H 8.240 8.240 8.470 -0.230 RESID 18 (C): N 121.400 121.400 119.730 1.670 RESID 18 (C): HA 5.180 5.180 4.750 0.430 RESID 18 (C): CA 54.500 54.500 57.655 -3.155 RESID 18 (C): CB 47.900 47.900 31.364 16.536 RESID 18 (C): H 9.110 9.110 8.450 0.660 RESID 19 (G): N 109.200 109.200 109.526 -0.326 RESID 19 (G): H 8.350 8.350 8.777 -0.427 RESID 20 (S): N 117.000 117.000 113.840 3.160 RESID 20 (S): HA 4.790 4.790 4.829 -0.039 RESID 20 (S): CB 62.800 62.800 65.069 -2.269 RESID 20 (S): H 8.630 8.630 7.770 0.860 RESID 21 (P): HA 4.120 4.120 4.213 -0.093 RESID 21 (P): CA 63.100 63.100 65.392 -2.292 RESID 22 (A): N 116.400 116.400 116.875 -0.475 RESID 22 (A): HA 4.190 4.190 4.342 -0.152 RESID 22 (A): CA 54.100 54.100 53.590 0.509 RESID 22 (A): CB 18.700 18.700 19.325 -0.624 RESID 22 (A): H 8.020 8.020 7.881 0.139 RESID 23 (N): N 113.600 113.600 116.576 -2.976 RESID 23 (N): HA 4.880 4.880 4.865 0.015 RESID 23 (N): CA 53.000 53.000 52.429 0.571 RESID 23 (N): CB 40.500 40.500 39.541 0.959 RESID 23 (N): H 7.620 7.620 8.098 -0.478 RESID 24 (C): N 121.000 121.000 121.583 -0.583 RESID 24 (C): HA 4.770 4.770 4.310 0.460 RESID 24 (C): CB 42.600 42.600 25.527 17.073 RESID 24 (C): H 7.790 7.790 8.079 -0.289 RESID 25 (Q): N 129.500 129.500 128.332 1.168 RESID 25 (Q): HA 4.610 4.610 4.320 0.290 RESID 25 (Q): CA 55.400 55.400 55.989 -0.589 RESID 25 (Q): CB 29.700 29.700 27.918 1.782 RESID 25 (Q): H 9.270 9.270 8.453 0.817 RESID 26 (D): N 119.600 119.600 120.571 -0.971 RESID 26 (D): HA 4.890 4.890 4.805 0.085 RESID 26 (D): CB 42.700 42.700 42.294 0.406 RESID 26 (D): H 7.670 7.670 7.831 -0.161 RESID 27 (R): N 125.100 125.100 120.785 4.315 RESID 27 (R): HA 4.230 4.230 4.104 0.126 RESID 27 (R): CA 57.600 57.600 58.127 -0.527 RESID 27 (R): CB 29.700 29.700 29.532 0.168 RESID 27 (R): H 9.050 9.050 8.538 0.512 RESID 28 (C): N 115.300 115.300 113.789 1.511 RESID 28 (C): HA 4.740 4.740 4.602 0.138 RESID 28 (C): CA 52.600 52.600 58.991 -6.391 RESID 28 (C): H 7.880 7.880 7.828 0.052 RESID 29 (C): N 118.400 118.400 118.522 -0.122 RESID 29 (C): HA 4.790 4.790 4.662 0.128 RESID 29 (C): H 7.650 7.650 7.691 -0.041 RESID 30 (N): N 127.300 127.300 122.090 5.210 RESID 30 (N): HA 4.690 4.690 5.024 -0.334 RESID 30 (N): CB 37.600 37.600 41.753 -4.153 RESID 30 (N): H 9.040 9.040 8.207 0.833 RESID 31 (A): N 128.800 128.800 130.089 -1.289 RESID 31 (A): HA 4.310 4.310 4.569 -0.259 RESID 31 (A): CA 54.200 54.200 54.511 -0.311 RESID 31 (A): CB 19.700 19.700 18.833 0.867 RESID 31 (A): H 8.510 8.510 8.625 -0.115 RESID 32 (A): N 113.300 113.300 119.041 -5.741 RESID 32 (A): HA 4.220 4.220 4.045 0.175 RESID 32 (A): CA 53.700 53.700 54.179 -0.479 RESID 32 (A): CB 19.300 19.300 18.792 0.508 RESID 32 (A): H 8.150 8.150 8.229 -0.079 RESID 33 (T): N 104.100 104.100 110.237 -6.137 RESID 33 (T): HA 4.540 4.540 4.458 0.082 RESID 33 (T): CA 60.500 60.500 61.686 -1.186 RESID 33 (T): CB 70.900 70.900 70.292 0.608 RESID 33 (T): H 7.420 7.420 7.305 0.115 RESID 34 (C): N 115.600 115.600 119.332 -3.732 RESID 34 (C): HA 3.960 3.960 4.380 -0.420 RESID 34 (C): H 8.990 8.990 8.070 0.920 RESID 35 (K): N 115.000 115.000 114.959 0.041 RESID 35 (K): HA 4.850 4.850 4.600 0.250 RESID 35 (K): CA 55.100 55.100 54.050 1.050 RESID 35 (K): H 7.310 7.310 7.658 -0.348 RESID 36 (L): N 119.000 119.000 121.504 -2.504 RESID 36 (L): H 8.630 8.630 8.524 0.106 RESID 37 (T): N 113.100 113.100 116.217 -3.117 RESID 37 (T): HA 4.250 4.250 4.635 -0.385 RESID 37 (T): CA 59.700 59.700 59.050 0.650 RESID 37 (T): H 8.120 8.120 8.332 -0.212 RESID 38 (P): HA 4.380 4.380 4.306 0.074 RESID 38 (P): CA 64.700 64.700 64.248 0.452 RESID 39 (G): N 113.100 113.100 112.850 0.250 RESID 39 (G): CA 45.100 45.100 44.914 0.186 RESID 39 (G): H 8.820 8.820 8.523 0.297 RESID 40 (S): N 117.600 117.600 116.533 1.067 RESID 40 (S): HA 4.520 4.520 4.765 -0.245 RESID 40 (S): CA 59.000 59.000 58.409 0.591 RESID 40 (S): CB 63.700 63.700 64.403 -0.703 RESID 40 (S): H 8.200 8.200 7.871 0.329 RESID 41 (Q): N 120.700 120.700 122.617 -1.917 RESID 41 (Q): HA 4.070 4.070 4.272 -0.202 RESID 41 (Q): CA 55.100 55.100 56.082 -0.982 RESID 41 (Q): CB 30.100 30.100 31.975 -1.875 RESID 41 (Q): H 9.150 9.150 8.156 0.994 RESID 42 (C): N 113.300 113.300 113.375 -0.075 RESID 42 (C): HA 4.530 4.530 4.404 0.126 RESID 42 (C): CA 53.600 53.600 57.272 -3.672 RESID 42 (C): H 7.630 7.630 7.286 0.344 RESID 43 (N): N 115.000 115.000 117.238 -2.238 RESID 43 (N): HA 4.880 4.880 4.647 0.233 RESID 43 (N): CA 53.000 53.000 53.985 -0.985 RESID 43 (N): H 8.840 8.840 8.786 0.054 RESID 44 (Y): N 117.400 117.400 119.779 -2.379 RESID 44 (Y): HA 4.920 4.920 4.750 0.170 RESID 44 (Y): CA 56.100 56.100 57.685 -1.585 RESID 44 (Y): CB 41.000 41.000 39.686 1.314 RESID 44 (Y): H 7.780 7.780 7.719 0.061 RESID 45 (G): N 109.700 109.700 113.391 -3.691 RESID 45 (G): CA 44.300 44.300 44.822 -0.522 RESID 45 (G): H 8.130 8.130 7.629 0.501 RESID 46 (E): N 120.800 120.800 119.326 1.474 RESID 46 (E): HA 4.300 4.300 4.107 0.193 RESID 46 (E): CA 58.500 58.500 58.766 -0.266 RESID 46 (E): CB 29.300 29.300 29.970 -0.670 RESID 46 (E): H 9.240 9.240 8.559 0.681 RESID 47 (C): N 112.400 112.400 116.270 -3.870 RESID 47 (C): HA 4.860 4.860 4.359 0.501 RESID 47 (C): CA 57.100 57.100 60.234 -3.134 RESID 47 (C): CB 41.200 41.200 26.561 14.639 RESID 47 (C): H 8.540 8.540 7.383 1.157 RESID 48 (C): N 123.200 123.200 119.752 3.448 RESID 48 (C): HA 5.170 5.170 4.547 0.623 RESID 48 (C): CA 54.700 54.700 59.699 -4.999 RESID 48 (C): CB 45.700 45.700 26.498 19.202 RESID 48 (C): H 7.850 7.850 8.042 -0.192 RESID 49 (D): N 127.700 127.700 128.253 -0.553 RESID 49 (D): HA 4.930 4.930 4.739 0.191 RESID 49 (D): CA 53.500 53.500 54.335 -0.835 RESID 49 (D): CB 42.400 42.400 42.787 -0.387 RESID 49 (D): H 9.700 9.700 8.317 1.383 RESID 50 (Q): N 126.800 126.800 124.873 1.927 RESID 50 (Q): HA 3.950 3.950 3.980 -0.030 RESID 50 (Q): CA 56.800 56.800 56.625 0.175 RESID 50 (Q): CB 26.500 26.500 27.702 -1.202 RESID 50 (Q): H 9.500 9.500 8.967 0.533 RESID 51 (C): N 105.800 105.800 115.312 -9.512 RESID 51 (C): HA 4.640 4.640 4.219 0.421 RESID 51 (C): CB 43.200 43.200 25.936 17.264 RESID 51 (C): H 8.660 8.660 8.361 0.299 RESID 52 (R): N 121.000 121.000 118.434 2.566 RESID 52 (R): HA 4.680 4.680 4.437 0.243 RESID 52 (R): CA 55.300 55.300 54.158 1.141 RESID 52 (R): CB 33.100 33.100 33.831 -0.731 RESID 52 (R): H 7.980 7.980 7.202 0.778 RESID 53 (F): N 120.300 120.300 123.099 -2.799 RESID 53 (F): HA 5.040 5.040 4.475 0.565 RESID 53 (F): CA 56.100 56.100 58.315 -2.215 RESID 53 (F): CB 38.200 38.200 39.141 -0.941 RESID 53 (F): H 8.400 8.400 8.417 -0.017 RESID 54 (K): N 123.300 123.300 123.733 -0.433 RESID 54 (K): HA 4.260 4.260 4.210 0.050 RESID 54 (K): CA 57.500 57.500 56.329 1.171 RESID 54 (K): CB 34.200 34.200 32.887 1.313 RESID 54 (K): H 8.530 8.530 8.769 -0.239 RESID 55 (K): N 119.400 119.400 125.325 -5.925 RESID 55 (K): HA 4.110 4.110 4.027 0.083 RESID 55 (K): CA 56.500 56.500 56.650 -0.150 RESID 55 (K): CB 33.300 33.300 33.273 0.027 RESID 55 (K): H 8.440 8.440 8.683 -0.243 RESID 56 (A): N 126.700 126.700 128.328 -1.628 RESID 56 (A): HA 3.930 3.930 3.962 -0.032 RESID 56 (A): CA 52.900 52.900 53.742 -0.842 RESID 56 (A): CB 18.100 18.100 18.379 -0.279 RESID 56 (A): H 8.930 8.930 8.684 0.246 RESID 57 (G): N 109.300 109.300 111.239 -1.939 RESID 57 (G): CA 45.100 45.100 44.820 0.280 RESID 57 (G): H 8.460 8.460 8.423 0.037 RESID 58 (T): N 117.200 117.200 120.279 -3.079 RESID 58 (T): HA 4.260 4.260 4.379 -0.119 RESID 58 (T): CA 63.300 63.300 63.345 -0.045 RESID 58 (T): CB 69.600 69.600 69.060 0.540 RESID 58 (T): H 7.660 7.660 7.743 -0.083 RESID 59 (V): N 130.400 130.400 128.127 2.273 RESID 59 (V): HA 3.900 3.900 3.685 0.215 RESID 59 (V): CA 64.400 64.400 62.687 1.713 RESID 59 (V): CB 31.900 31.900 31.636 0.264 RESID 59 (V): H 9.190 9.190 8.668 0.522 RESID 60 (C): N 121.800 121.800 126.971 -5.171 RESID 60 (C): HA 5.050 5.050 4.575 0.475 RESID 60 (C): CA 54.400 54.400 58.544 -4.144 RESID 60 (C): CB 43.000 43.000 27.677 15.323 RESID 60 (C): H 9.130 9.130 8.272 0.858 RESID 61 (R): N 124.100 124.100 117.422 6.678 RESID 61 (R): HA 4.360 4.360 4.690 -0.330 RESID 61 (R): H 7.580 7.580 7.379 0.201 RESID 62 (I): N 126.200 126.200 116.270 9.930 RESID 62 (I): HA 4.090 4.090 4.488 -0.398 RESID 62 (I): CA 60.300 60.300 60.796 -0.496 RESID 62 (I): CB 38.700 38.700 41.423 -2.724 RESID 62 (I): H 8.490 8.490 8.337 0.153 RESID 63 (A): N 129.400 129.400 132.407 -3.007 RESID 63 (A): HA 4.310 4.310 4.311 -0.001 RESID 63 (A): CA 51.900 51.900 54.536 -2.636 RESID 63 (A): CB 20.600 20.600 19.517 1.083 RESID 63 (A): H 8.100 8.100 8.974 -0.874 RESID 64 (R): N 120.500 120.500 118.866 1.634 RESID 64 (R): HA 4.290 4.290 4.479 -0.189 RESID 64 (R): CA 56.200 56.200 55.916 0.284 RESID 64 (R): CB 30.500 30.500 31.250 -0.750 RESID 64 (R): H 8.140 8.140 8.812 -0.672 RESID 65 (G): N 110.500 110.500 108.475 2.025 RESID 65 (G): CA 45.100 45.100 45.021 0.079 RESID 65 (G): H 8.040 8.040 7.903 0.137 RESID 66 (D): N 120.700 120.700 119.989 0.711 RESID 66 (D): HA 4.610 4.610 4.653 -0.043 RESID 66 (D): CA 53.300 53.300 53.852 -0.552 RESID 66 (D): CB 37.600 37.600 41.147 -3.547 RESID 66 (D): H 8.380 8.380 6.957 1.423 RESID 67 (W): N 120.100 120.100 123.066 -2.966 RESID 67 (W): HA 4.760 4.760 5.046 -0.286 RESID 67 (W): CA 57.200 57.200 58.146 -0.946 RESID 67 (W): CB 29.100 29.100 29.507 -0.407 RESID 67 (W): H 7.950 7.950 7.825 0.125 RESID 68 (N): N 118.400 118.400 118.422 -0.022 RESID 68 (N): HA 4.790 4.790 4.955 -0.165 RESID 68 (N): CA 52.800 52.800 53.657 -0.857 RESID 68 (N): CB 39.300 39.300 40.299 -0.999 RESID 68 (N): H 8.180 8.180 8.720 -0.540 RESID 69 (D): N 118.500 118.500 118.503 -0.003 RESID 69 (D): HA 4.620 4.620 4.395 0.225 RESID 69 (D): CA 53.200 53.200 56.255 -3.055 RESID 69 (D): CB 38.000 38.000 41.156 -3.156 RESID 69 (D): H 8.130 8.130 8.505 -0.375 RESID 70 (D): N 120.500 120.500 121.194 -0.694 RESID 70 (D): HA 5.100 5.100 4.988 0.112 RESID 70 (D): CA 52.500 52.500 53.628 -1.128 RESID 70 (D): CB 42.600 42.600 42.109 0.491 RESID 70 (D): H 8.140 8.140 8.082 0.058 RESID 71 (Y): N 118.900 118.900 124.065 -5.165 RESID 71 (Y): HA 5.210 5.210 4.870 0.341 RESID 71 (Y): CA 56.300 56.300 57.096 -0.796 RESID 71 (Y): CB 42.200 42.200 42.848 -0.648 RESID 71 (Y): H 8.450 8.450 8.274 0.176 RESID 72 (C): N 119.800 119.800 121.466 -1.666 RESID 72 (C): HA 4.900 4.900 4.393 0.507 RESID 72 (C): CA 53.400 53.400 59.426 -6.026 RESID 72 (C): CB 37.200 37.200 28.940 8.260 RESID 72 (C): H 9.330 9.330 8.633 0.697 RESID 73 (T): N 112.700 112.700 114.894 -2.194 RESID 73 (T): HA 4.440 4.440 4.402 0.038 RESID 73 (T): CA 62.300 62.300 61.436 0.864 RESID 73 (T): CB 71.300 71.300 69.957 1.343 RESID 73 (T): H 9.980 9.980 8.677 1.303 RESID 74 (G): N 111.500 111.500 111.593 -0.093 RESID 74 (G): CA 45.300 45.300 46.694 -1.395 RESID 74 (G): H 8.530 8.530 7.754 0.776 RESID 75 (K): N 115.800 115.800 117.508 -1.708 RESID 75 (K): HA 4.090 4.090 4.628 -0.538 RESID 75 (K): CA 55.100 55.100 55.697 -0.597 RESID 75 (K): CB 34.200 34.200 34.142 0.058 RESID 75 (K): H 7.880 7.880 7.518 0.362 RESID 76 (S): N 111.000 111.000 111.026 -0.026 RESID 76 (S): HA 4.200 4.200 3.922 0.278 RESID 76 (S): CA 61.300 61.300 56.635 4.665 RESID 76 (S): CB 64.300 64.300 65.143 -0.843 RESID 76 (S): H 6.510 6.510 6.867 -0.357 RESID 77 (S): N 117.300 117.300 114.372 2.928 RESID 77 (S): HA 4.210 4.210 4.314 -0.104 RESID 77 (S): CA 59.800 59.800 59.212 0.588 RESID 77 (S): CB 64.400 64.400 63.775 0.625 RESID 77 (S): H 9.070 9.070 8.374 0.696 RESID 78 (D): N 122.100 122.100 122.370 -0.270 RESID 78 (D): HA 4.950 4.950 4.624 0.326 RESID 78 (D): CA 52.400 52.400 53.590 -1.190 RESID 78 (D): CB 40.800 40.800 43.128 -2.328 RESID 78 (D): H 8.340 8.340 7.504 0.836 RESID 79 (C): N 122.300 122.300 123.784 -1.484 RESID 79 (C): HA 5.320 5.320 4.685 0.635 RESID 79 (C): CA 52.000 52.000 55.511 -3.511 RESID 79 (C): CB 39.300 39.300 27.207 12.093 RESID 79 (C): H 9.010 9.010 8.538 0.472 RESID 80 (P): HA 4.420 4.420 4.052 0.368 RESID 80 (P): CA 63.500 63.500 62.847 0.653 RESID 80 (P): CB 32.400 32.400 32.756 -0.356 RESID 81 (W): N 120.500 120.500 120.961 -0.461 RESID 81 (W): HA 4.550 4.550 4.283 0.267 RESID 81 (W): CA 56.400 56.400 57.831 -1.431 RESID 81 (W): CB 29.500 29.500 28.663 0.837 RESID 81 (W): H 8.400 8.400 7.463 0.937 RESID 82 (N): N 120.400 120.400 113.516 6.884 RESID 82 (N): HA 4.750 4.750 4.425 0.325 RESID 82 (N): CA 53.100 53.100 53.992 -0.892 RESID 82 (N): CB 39.000 39.000 36.944 2.056 RESID 82 (N): H 8.040 8.040 8.307 -0.267 N HA C CA CB H RESID 3 (P): ----- -0.225 ----- 0.383 0.845 ----- RESID 4 (V): 6.914 -0.390 ----- 4.019 -2.022 0.124 RESID 5 (C): 9.379 0.169 ----- -6.532 ----- 0.793 RESID 6 (G): 5.371 ----- ----- ----- ----- 0.958 RESID 7 (N): 2.345 -0.090 ----- ----- ----- 0.269 RESID 8 (K): -1.352 -0.554 ----- -1.075 2.682 0.483 RESID 9 (I): 2.354 -0.099 ----- 1.004 ----- 0.103 RESID 10 (L): 12.218 0.057 ----- 1.458 ----- 0.573 RESID 11 (E): 10.969 0.736 ----- ----- 0.059 0.609 RESID 12 (Q): 3.555 0.042 ----- -0.473 2.009 -0.413 RESID 13 (G): 7.311 ----- ----- ----- ----- 0.781 RESID 14 (E): -2.521 0.191 ----- ----- -1.260 -0.255 RESID 15 (D): 2.765 0.309 ----- ----- ----- 0.148 RESID 16 (C): -1.638 -0.115 ----- -4.436 ----- -0.191 RESID 17 (D): -5.197 -0.184 ----- 1.714 ----- -0.230 RESID 18 (C): 1.670 0.430 ----- -3.155 16.536 0.660 RESID 19 (G): -0.326 ----- ----- ----- ----- -0.427 RESID 20 (S): 3.160 -0.039 ----- ----- -2.269 0.860 RESID 21 (P): ----- -0.093 ----- -2.292 ----- ----- RESID 22 (A): -0.475 -0.152 ----- 0.509 -0.624 0.139 RESID 23 (N): -2.976 0.015 ----- 0.571 0.959 -0.478 RESID 24 (C): -0.583 0.460 ----- ----- 17.073 -0.289 RESID 25 (Q): 1.168 0.290 ----- -0.589 1.782 0.817 RESID 26 (D): -0.971 0.085 ----- ----- 0.406 -0.161 RESID 27 (R): 4.315 0.126 ----- -0.527 0.168 0.512 RESID 28 (C): 1.511 0.138 ----- -6.391 ----- 0.052 RESID 29 (C): -0.122 0.128 ----- ----- ----- -0.041 RESID 30 (N): 5.210 -0.334 ----- ----- -4.153 0.833 RESID 31 (A): -1.289 -0.259 ----- -0.311 0.867 -0.115 RESID 32 (A): -5.741 0.175 ----- -0.479 0.508 -0.079 RESID 33 (T): -6.137 0.082 ----- -1.186 0.608 0.115 RESID 34 (C): -3.732 -0.420 ----- ----- ----- 0.920 RESID 35 (K): 0.041 0.250 ----- 1.050 ----- -0.348 RESID 36 (L): -2.504 ----- ----- ----- ----- 0.106 RESID 37 (T): -3.117 -0.385 ----- 0.650 ----- -0.212 RESID 38 (P): ----- 0.074 ----- 0.452 ----- ----- RESID 39 (G): 0.250 ----- ----- 0.186 ----- 0.297 RESID 40 (S): 1.067 -0.245 ----- 0.591 -0.703 0.329 RESID 41 (Q): -1.917 -0.202 ----- -0.982 -1.875 0.994 RESID 42 (C): -0.075 0.126 ----- -3.672 ----- 0.344 RESID 43 (N): -2.238 0.233 ----- -0.985 ----- 0.054 RESID 44 (Y): -2.379 0.170 ----- -1.585 1.314 0.061 RESID 45 (G): -3.691 ----- ----- -0.522 ----- 0.501 RESID 46 (E): 1.474 0.193 ----- -0.266 -0.670 0.681 RESID 47 (C): -3.870 0.501 ----- -3.134 14.639 1.157 RESID 48 (C): 3.448 0.623 ----- -4.999 19.202 -0.192 RESID 49 (D): -0.553 0.191 ----- -0.835 -0.387 1.383 RESID 50 (Q): 1.927 -0.030 ----- 0.175 -1.202 0.533 RESID 51 (C): -9.512 0.421 ----- ----- 17.264 0.299 RESID 52 (R): 2.566 0.243 ----- 1.141 -0.731 0.778 RESID 53 (F): -2.799 0.565 ----- -2.215 -0.941 -0.017 RESID 54 (K): -0.433 0.050 ----- 1.171 1.313 -0.239 RESID 55 (K): -5.925 0.083 ----- -0.150 0.027 -0.243 RESID 56 (A): -1.628 -0.032 ----- -0.842 -0.279 0.246 RESID 57 (G): -1.939 ----- ----- 0.280 ----- 0.037 RESID 58 (T): -3.079 -0.119 ----- -0.045 0.540 -0.083 RESID 59 (V): 2.273 0.215 ----- 1.713 0.264 0.522 RESID 60 (C): -5.171 0.475 ----- -4.144 15.323 0.858 RESID 61 (R): 6.678 -0.330 ----- ----- ----- 0.201 RESID 62 (I): 9.930 -0.398 ----- -0.496 -2.724 0.153 RESID 63 (A): -3.007 -0.001 ----- -2.636 1.083 -0.874 RESID 64 (R): 1.634 -0.189 ----- 0.284 -0.750 -0.672 RESID 65 (G): 2.025 ----- ----- 0.079 ----- 0.137 RESID 66 (D): 0.711 -0.043 ----- -0.552 -3.547 1.423 RESID 67 (W): -2.966 -0.286 ----- -0.946 -0.407 0.125 RESID 68 (N): -0.022 -0.165 ----- -0.857 -0.999 -0.540 RESID 69 (D): -0.003 0.225 ----- -3.055 -3.156 -0.375 RESID 70 (D): -0.694 0.112 ----- -1.128 0.491 0.058 RESID 71 (Y): -5.165 0.341 ----- -0.796 -0.648 0.176 RESID 72 (C): -1.666 0.507 ----- -6.026 8.260 0.697 RESID 73 (T): -2.194 0.038 ----- 0.864 1.343 1.303 RESID 74 (G): -0.093 ----- ----- -1.395 ----- 0.776 RESID 75 (K): -1.708 -0.538 ----- -0.597 0.058 0.362 RESID 76 (S): -0.026 0.278 ----- 4.665 -0.843 -0.357 RESID 77 (S): 2.928 -0.104 ----- 0.588 0.625 0.696 RESID 78 (D): -0.270 0.326 ----- -1.190 -2.328 0.836 RESID 79 (C): -1.484 0.635 ----- -3.511 12.093 0.472 RESID 80 (P): ----- 0.368 ----- 0.653 -0.356 ----- RESID 81 (W): -0.461 0.267 ----- -1.431 0.837 0.937 RESID 82 (N): 6.884 0.325 ----- -0.892 2.056 -0.267 DATA CS_STAT_INFO N RMS: 4.050 ppm Count: 76 Average Difference: -0.268 +/- 4.068 ppm DATA CS_STAT_INFO HA RMS: 0.348 ppm Count: 88 Average Difference: -0.115 +/- 0.331 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.292 ppm Count: 65 Average Difference: 0.873 +/- 2.136 ppm DATA CS_STAT_INFO CB RMS: 6.085 ppm Count: 54 Average Difference: -2.007 +/- 5.799 ppm DATA CS_STAT_INFO HN RMS: 0.569 ppm Count: 76 Average Difference: -0.266 +/- 0.507 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.820 4.820 4.710 0.110 RESID 2 (P): CA 61.900 61.900 61.846 0.054 RESID 3 (P): HA 4.110 4.110 4.435 -0.325 RESID 3 (P): CA 63.200 63.200 62.737 0.463 RESID 3 (P): CB 30.800 30.800 31.230 -0.430 RESID 4 (V): N 121.900 121.900 123.127 -1.227 RESID 4 (V): HA 4.180 4.180 4.602 -0.422 RESID 4 (V): CA 62.700 62.700 60.136 2.564 RESID 4 (V): CB 31.800 31.800 33.558 -1.758 RESID 4 (V): H 8.200 8.200 7.697 0.503 RESID 5 (C): N 133.000 133.000 128.578 4.422 RESID 5 (C): HA 5.000 5.000 4.574 0.426 RESID 5 (C): CA 53.100 53.100 59.127 -6.027 RESID 5 (C): H 9.470 9.470 8.561 0.909 RESID 6 (G): N 121.200 121.200 118.521 2.679 RESID 6 (G): H 9.580 9.580 8.586 0.994 RESID 7 (N): N 120.500 120.500 117.948 2.552 RESID 7 (N): HA 4.730 4.730 4.778 -0.048 RESID 7 (N): H 8.270 8.270 8.094 0.176 RESID 8 (K): N 113.600 113.600 116.624 -3.024 RESID 8 (K): HA 3.380 3.380 4.100 -0.720 RESID 8 (K): CA 56.800 56.800 58.004 -1.204 RESID 8 (K): CB 33.000 33.000 31.178 1.822 RESID 8 (K): H 8.800 8.800 7.813 0.987 RESID 9 (I): N 119.200 119.200 115.483 3.717 RESID 9 (I): HA 4.240 4.240 4.325 -0.085 RESID 9 (I): CA 59.700 59.700 58.901 0.799 RESID 9 (I): H 7.500 7.500 7.171 0.329 RESID 10 (L): N 135.300 135.300 124.370 10.930 RESID 10 (L): HA 4.510 4.510 4.709 -0.199 RESID 10 (L): CA 55.700 55.700 55.202 0.498 RESID 10 (L): H 9.270 9.270 8.851 0.419 RESID 11 (E): N 131.700 131.700 121.432 10.268 RESID 11 (E): HA 4.610 4.610 4.426 0.184 RESID 11 (E): CB 29.100 29.100 31.612 -2.512 RESID 11 (E): H 9.070 9.070 8.766 0.304 RESID 12 (Q): N 120.500 120.500 121.223 -0.723 RESID 12 (Q): HA 4.060 4.060 4.166 -0.106 RESID 12 (Q): CA 57.800 57.800 55.797 2.003 RESID 12 (Q): CB 29.700 29.700 27.299 2.401 RESID 12 (Q): H 8.420 8.420 7.844 0.576 RESID 13 (G): N 113.400 113.400 110.534 2.866 RESID 13 (G): H 8.840 8.840 8.872 -0.032 RESID 14 (E): N 119.900 119.900 119.449 0.451 RESID 14 (E): HA 4.640 4.640 4.381 0.259 RESID 14 (E): CB 29.800 29.800 30.548 -0.748 RESID 14 (E): H 8.180 8.180 8.062 0.118 RESID 15 (D): N 119.300 119.300 116.346 2.954 RESID 15 (D): HA 4.790 4.790 4.629 0.161 RESID 15 (D): H 8.790 8.790 8.825 -0.035 RESID 16 (C): N 114.200 114.200 117.179 -2.979 RESID 16 (C): HA 4.400 4.400 4.593 -0.193 RESID 16 (C): CA 53.900 53.900 58.326 -4.426 RESID 16 (C): H 7.780 7.780 7.971 -0.191 RESID 17 (D): N 116.500 116.500 119.190 -2.690 RESID 17 (D): HA 4.610 4.610 4.973 -0.363 RESID 17 (D): CA 55.300 55.300 52.187 3.113 RESID 17 (D): H 8.240 8.240 7.793 0.447 RESID 18 (C): N 121.400 121.400 119.614 1.786 RESID 18 (C): HA 5.180 5.180 4.711 0.469 RESID 18 (C): CA 54.500 54.500 59.053 -4.553 RESID 18 (C): CB 47.900 47.900 30.648 17.252 RESID 18 (C): H 9.110 9.110 8.717 0.393 RESID 19 (G): N 109.200 109.200 110.871 -1.671 RESID 19 (G): H 8.350 8.350 8.791 -0.441 RESID 20 (S): N 117.000 117.000 113.451 3.549 RESID 20 (S): HA 4.790 4.790 4.811 -0.021 RESID 20 (S): CB 62.800 62.800 65.680 -2.880 RESID 20 (S): H 8.630 8.630 7.717 0.913 RESID 21 (P): HA 4.120 4.120 4.287 -0.167 RESID 21 (P): CA 63.100 63.100 65.161 -2.061 RESID 22 (A): N 116.400 116.400 118.647 -2.247 RESID 22 (A): HA 4.190 4.190 4.303 -0.113 RESID 22 (A): CA 54.100 54.100 53.381 0.719 RESID 22 (A): CB 18.700 18.700 19.270 -0.570 RESID 22 (A): H 8.020 8.020 7.808 0.212 RESID 23 (N): N 113.600 113.600 117.582 -3.982 RESID 23 (N): HA 4.880 4.880 4.803 0.077 RESID 23 (N): CA 53.000 53.000 52.281 0.719 RESID 23 (N): CB 40.500 40.500 39.942 0.558 RESID 23 (N): H 7.620 7.620 7.896 -0.276 RESID 24 (C): N 121.000 121.000 122.279 -1.279 RESID 24 (C): HA 4.770 4.770 4.278 0.492 RESID 24 (C): CB 42.600 42.600 25.228 17.372 RESID 24 (C): H 7.790 7.790 8.005 -0.215 RESID 25 (Q): N 129.500 129.500 127.755 1.745 RESID 25 (Q): HA 4.610 4.610 4.289 0.321 RESID 25 (Q): CA 55.400 55.400 56.033 -0.633 RESID 25 (Q): CB 29.700 29.700 28.007 1.693 RESID 25 (Q): H 9.270 9.270 8.410 0.860 RESID 26 (D): N 119.600 119.600 120.354 -0.754 RESID 26 (D): HA 4.890 4.890 4.783 0.107 RESID 26 (D): CB 42.700 42.700 42.402 0.298 RESID 26 (D): H 7.670 7.670 7.939 -0.269 RESID 27 (R): N 125.100 125.100 121.329 3.771 RESID 27 (R): HA 4.230 4.230 4.107 0.123 RESID 27 (R): CA 57.600 57.600 58.557 -0.957 RESID 27 (R): CB 29.700 29.700 29.358 0.342 RESID 27 (R): H 9.050 9.050 8.678 0.372 RESID 28 (C): N 115.300 115.300 115.989 -0.689 RESID 28 (C): HA 4.740 4.740 4.864 -0.124 RESID 28 (C): CA 52.600 52.600 57.822 -5.222 RESID 28 (C): H 7.880 7.880 8.109 -0.229 RESID 29 (C): N 118.400 118.400 118.956 -0.556 RESID 29 (C): HA 4.790 4.790 4.883 -0.093 RESID 29 (C): H 7.650 7.650 7.694 -0.044 RESID 30 (N): N 127.300 127.300 121.725 5.575 RESID 30 (N): HA 4.690 4.690 5.024 -0.334 RESID 30 (N): CB 37.600 37.600 41.867 -4.268 RESID 30 (N): H 9.040 9.040 8.278 0.762 RESID 31 (A): N 128.800 128.800 129.173 -0.373 RESID 31 (A): HA 4.310 4.310 4.367 -0.057 RESID 31 (A): CA 54.200 54.200 54.122 0.078 RESID 31 (A): CB 19.700 19.700 18.949 0.751 RESID 31 (A): H 8.510 8.510 8.673 -0.163 RESID 32 (A): N 113.300 113.300 119.517 -6.217 RESID 32 (A): HA 4.220 4.220 4.100 0.120 RESID 32 (A): CA 53.700 53.700 54.685 -0.985 RESID 32 (A): CB 19.300 19.300 18.792 0.508 RESID 32 (A): H 8.150 8.150 8.022 0.128 RESID 33 (T): N 104.100 104.100 109.178 -5.078 RESID 33 (T): HA 4.540 4.540 4.376 0.164 RESID 33 (T): CA 60.500 60.500 61.314 -0.814 RESID 33 (T): CB 70.900 70.900 70.101 0.799 RESID 33 (T): H 7.420 7.420 7.366 0.054 RESID 34 (C): N 115.600 115.600 120.273 -4.673 RESID 34 (C): HA 3.960 3.960 4.241 -0.281 RESID 34 (C): H 8.990 8.990 8.295 0.695 RESID 35 (K): N 115.000 115.000 114.816 0.184 RESID 35 (K): HA 4.850 4.850 4.652 0.198 RESID 35 (K): CA 55.100 55.100 54.200 0.900 RESID 35 (K): H 7.310 7.310 7.688 -0.378 RESID 36 (L): N 119.000 119.000 122.466 -3.466 RESID 36 (L): H 8.630 8.630 8.739 -0.109 RESID 37 (T): N 113.100 113.100 117.719 -4.619 RESID 37 (T): HA 4.250 4.250 4.437 -0.187 RESID 37 (T): CA 59.700 59.700 60.473 -0.773 RESID 37 (T): H 8.120 8.120 8.344 -0.224 RESID 38 (P): HA 4.380 4.380 4.218 0.162 RESID 38 (P): CA 64.700 64.700 64.236 0.464 RESID 39 (G): N 113.100 113.100 113.538 -0.438 RESID 39 (G): CA 45.100 45.100 44.662 0.438 RESID 39 (G): H 8.820 8.820 8.503 0.317 RESID 40 (S): N 117.600 117.600 116.584 1.016 RESID 40 (S): HA 4.520 4.520 4.693 -0.173 RESID 40 (S): CA 59.000 59.000 58.272 0.728 RESID 40 (S): CB 63.700 63.700 64.666 -0.966 RESID 40 (S): H 8.200 8.200 7.839 0.361 RESID 41 (Q): N 120.700 120.700 121.647 -0.947 RESID 41 (Q): HA 4.070 4.070 4.356 -0.286 RESID 41 (Q): CA 55.100 55.100 56.123 -1.023 RESID 41 (Q): CB 30.100 30.100 31.761 -1.661 RESID 41 (Q): H 9.150 9.150 8.081 1.069 RESID 42 (C): N 113.300 113.300 114.015 -0.715 RESID 42 (C): HA 4.530 4.530 4.190 0.340 RESID 42 (C): CA 53.600 53.600 56.951 -3.351 RESID 42 (C): H 7.630 7.630 7.258 0.372 RESID 43 (N): N 115.000 115.000 116.525 -1.525 RESID 43 (N): HA 4.880 4.880 4.641 0.239 RESID 43 (N): CA 53.000 53.000 53.626 -0.626 RESID 43 (N): H 8.840 8.840 8.750 0.090 RESID 44 (Y): N 117.400 117.400 119.524 -2.124 RESID 44 (Y): HA 4.920 4.920 4.754 0.166 RESID 44 (Y): CA 56.100 56.100 57.701 -1.601 RESID 44 (Y): CB 41.000 41.000 40.441 0.559 RESID 44 (Y): H 7.780 7.780 7.437 0.343 RESID 45 (G): N 109.700 109.700 112.750 -3.050 RESID 45 (G): CA 44.300 44.300 44.634 -0.334 RESID 45 (G): H 8.130 8.130 7.798 0.332 RESID 46 (E): N 120.800 120.800 119.816 0.984 RESID 46 (E): HA 4.300 4.300 4.075 0.225 RESID 46 (E): CA 58.500 58.500 59.270 -0.770 RESID 46 (E): CB 29.300 29.300 29.898 -0.598 RESID 46 (E): H 9.240 9.240 8.594 0.646 RESID 47 (C): N 112.400 112.400 116.913 -4.513 RESID 47 (C): HA 4.860 4.860 4.401 0.459 RESID 47 (C): CA 57.100 57.100 60.575 -3.475 RESID 47 (C): CB 41.200 41.200 26.430 14.770 RESID 47 (C): H 8.540 8.540 7.488 1.052 RESID 48 (C): N 123.200 123.200 120.058 3.142 RESID 48 (C): HA 5.170 5.170 4.404 0.766 RESID 48 (C): CA 54.700 54.700 60.796 -6.096 RESID 48 (C): CB 45.700 45.700 26.170 19.530 RESID 48 (C): H 7.850 7.850 7.559 0.291 RESID 49 (D): N 127.700 127.700 127.898 -0.198 RESID 49 (D): HA 4.930 4.930 4.764 0.166 RESID 49 (D): CA 53.500 53.500 54.327 -0.827 RESID 49 (D): CB 42.400 42.400 43.016 -0.616 RESID 49 (D): H 9.700 9.700 8.204 1.496 RESID 50 (Q): N 126.800 126.800 124.013 2.787 RESID 50 (Q): HA 3.950 3.950 3.967 -0.017 RESID 50 (Q): CA 56.800 56.800 56.632 0.168 RESID 50 (Q): CB 26.500 26.500 27.587 -1.087 RESID 50 (Q): H 9.500 9.500 8.948 0.552 RESID 51 (C): N 105.800 105.800 114.027 -8.227 RESID 51 (C): HA 4.640 4.640 4.194 0.446 RESID 51 (C): CB 43.200 43.200 25.367 17.833 RESID 51 (C): H 8.660 8.660 8.392 0.268 RESID 52 (R): N 121.000 121.000 118.204 2.796 RESID 52 (R): HA 4.680 4.680 4.405 0.275 RESID 52 (R): CA 55.300 55.300 54.134 1.166 RESID 52 (R): CB 33.100 33.100 33.853 -0.753 RESID 52 (R): H 7.980 7.980 7.271 0.709 RESID 53 (F): N 120.300 120.300 123.004 -2.704 RESID 53 (F): HA 5.040 5.040 4.445 0.595 RESID 53 (F): CA 56.100 56.100 58.238 -2.138 RESID 53 (F): CB 38.200 38.200 39.127 -0.927 RESID 53 (F): H 8.400 8.400 8.466 -0.066 RESID 54 (K): N 123.300 123.300 124.342 -1.042 RESID 54 (K): HA 4.260 4.260 4.193 0.067 RESID 54 (K): CA 57.500 57.500 56.413 1.087 RESID 54 (K): CB 34.200 34.200 32.621 1.579 RESID 54 (K): H 8.530 8.530 8.838 -0.308 RESID 55 (K): N 119.400 119.400 125.461 -6.061 RESID 55 (K): HA 4.110 4.110 4.020 0.090 RESID 55 (K): CA 56.500 56.500 56.653 -0.153 RESID 55 (K): CB 33.300 33.300 33.303 -0.003 RESID 55 (K): H 8.440 8.440 8.481 -0.041 RESID 56 (A): N 126.700 126.700 128.105 -1.405 RESID 56 (A): HA 3.930 3.930 3.989 -0.059 RESID 56 (A): CA 52.900 52.900 53.725 -0.825 RESID 56 (A): CB 18.100 18.100 18.460 -0.360 RESID 56 (A): H 8.930 8.930 8.656 0.274 RESID 57 (G): N 109.300 109.300 111.365 -2.065 RESID 57 (G): CA 45.100 45.100 44.793 0.307 RESID 57 (G): H 8.460 8.460 8.438 0.022 RESID 58 (T): N 117.200 117.200 120.415 -3.215 RESID 58 (T): HA 4.260 4.260 4.364 -0.104 RESID 58 (T): CA 63.300 63.300 63.712 -0.412 RESID 58 (T): CB 69.600 69.600 69.277 0.323 RESID 58 (T): H 7.660 7.660 7.765 -0.105 RESID 59 (V): N 130.400 130.400 127.755 2.645 RESID 59 (V): HA 3.900 3.900 3.952 -0.052 RESID 59 (V): CA 64.400 64.400 62.121 2.279 RESID 59 (V): CB 31.900 31.900 31.813 0.087 RESID 59 (V): H 9.190 9.190 8.751 0.439 RESID 60 (C): N 121.800 121.800 126.786 -4.986 RESID 60 (C): HA 5.050 5.050 4.511 0.539 RESID 60 (C): CA 54.400 54.400 58.732 -4.332 RESID 60 (C): CB 43.000 43.000 27.721 15.279 RESID 60 (C): H 9.130 9.130 8.350 0.780 RESID 61 (R): N 124.100 124.100 118.205 5.895 RESID 61 (R): HA 4.360 4.360 4.619 -0.259 RESID 61 (R): H 7.580 7.580 7.375 0.205 RESID 62 (I): N 126.200 126.200 116.569 9.631 RESID 62 (I): HA 4.090 4.090 4.590 -0.500 RESID 62 (I): CA 60.300 60.300 61.356 -1.056 RESID 62 (I): CB 38.700 38.700 40.673 -1.973 RESID 62 (I): H 8.490 8.490 8.353 0.137 RESID 63 (A): N 129.400 129.400 132.069 -2.669 RESID 63 (A): HA 4.310 4.310 4.389 -0.079 RESID 63 (A): CA 51.900 51.900 54.439 -2.539 RESID 63 (A): CB 20.600 20.600 19.333 1.267 RESID 63 (A): H 8.100 8.100 8.837 -0.737 RESID 64 (R): N 120.500 120.500 118.612 1.888 RESID 64 (R): HA 4.290 4.290 4.415 -0.125 RESID 64 (R): CA 56.200 56.200 56.106 0.094 RESID 64 (R): CB 30.500 30.500 30.915 -0.415 RESID 64 (R): H 8.140 8.140 8.673 -0.533 RESID 65 (G): N 110.500 110.500 111.023 -0.523 RESID 65 (G): CA 45.100 45.100 45.137 -0.037 RESID 65 (G): H 8.040 8.040 7.867 0.173 RESID 66 (D): N 120.700 120.700 119.028 1.672 RESID 66 (D): HA 4.610 4.610 4.575 0.035 RESID 66 (D): CA 53.300 53.300 53.271 0.029 RESID 66 (D): CB 37.600 37.600 40.072 -2.471 RESID 66 (D): H 8.380 8.380 6.937 1.443 RESID 67 (W): N 120.100 120.100 122.261 -2.161 RESID 67 (W): HA 4.760 4.760 5.073 -0.313 RESID 67 (W): CA 57.200 57.200 57.930 -0.730 RESID 67 (W): CB 29.100 29.100 29.956 -0.856 RESID 67 (W): H 7.950 7.950 7.625 0.325 RESID 68 (N): N 118.400 118.400 117.784 0.616 RESID 68 (N): HA 4.790 4.790 4.976 -0.186 RESID 68 (N): CA 52.800 52.800 53.740 -0.940 RESID 68 (N): CB 39.300 39.300 40.313 -1.013 RESID 68 (N): H 8.180 8.180 8.683 -0.503 RESID 69 (D): N 118.500 118.500 118.689 -0.189 RESID 69 (D): HA 4.620 4.620 4.425 0.195 RESID 69 (D): CA 53.200 53.200 56.271 -3.071 RESID 69 (D): CB 38.000 38.000 41.221 -3.221 RESID 69 (D): H 8.130 8.130 8.441 -0.311 RESID 70 (D): N 120.500 120.500 121.117 -0.617 RESID 70 (D): HA 5.100 5.100 5.048 0.052 RESID 70 (D): CA 52.500 52.500 53.155 -0.655 RESID 70 (D): CB 42.600 42.600 42.380 0.220 RESID 70 (D): H 8.140 8.140 8.038 0.102 RESID 71 (Y): N 118.900 118.900 123.928 -5.028 RESID 71 (Y): HA 5.210 5.210 5.035 0.175 RESID 71 (Y): CA 56.300 56.300 57.011 -0.711 RESID 71 (Y): CB 42.200 42.200 42.823 -0.623 RESID 71 (Y): H 8.450 8.450 8.242 0.208 RESID 72 (C): N 119.800 119.800 122.058 -2.258 RESID 72 (C): HA 4.900 4.900 4.482 0.418 RESID 72 (C): CA 53.400 53.400 59.380 -5.980 RESID 72 (C): CB 37.200 37.200 29.195 8.005 RESID 72 (C): H 9.330 9.330 8.730 0.600 RESID 73 (T): N 112.700 112.700 115.252 -2.552 RESID 73 (T): HA 4.440 4.440 4.429 0.011 RESID 73 (T): CA 62.300 62.300 61.051 1.249 RESID 73 (T): CB 71.300 71.300 69.662 1.638 RESID 73 (T): H 9.980 9.980 8.672 1.308 RESID 74 (G): N 111.500 111.500 110.709 0.791 RESID 74 (G): CA 45.300 45.300 46.634 -1.334 RESID 74 (G): H 8.530 8.530 7.708 0.822 RESID 75 (K): N 115.800 115.800 117.175 -1.375 RESID 75 (K): HA 4.090 4.090 4.602 -0.512 RESID 75 (K): CA 55.100 55.100 55.882 -0.782 RESID 75 (K): CB 34.200 34.200 35.229 -1.029 RESID 75 (K): H 7.880 7.880 7.516 0.364 RESID 76 (S): N 111.000 111.000 112.402 -1.402 RESID 76 (S): HA 4.200 4.200 3.799 0.401 RESID 76 (S): CA 61.300 61.300 55.992 5.308 RESID 76 (S): CB 64.300 64.300 65.641 -1.341 RESID 76 (S): H 6.510 6.510 7.068 -0.558 RESID 77 (S): N 117.300 117.300 115.283 2.017 RESID 77 (S): HA 4.210 4.210 4.413 -0.203 RESID 77 (S): CA 59.800 59.800 59.014 0.786 RESID 77 (S): CB 64.400 64.400 63.529 0.871 RESID 77 (S): H 9.070 9.070 8.429 0.641 RESID 78 (D): N 122.100 122.100 119.147 2.953 RESID 78 (D): HA 4.950 4.950 4.728 0.222 RESID 78 (D): CA 52.400 52.400 52.759 -0.359 RESID 78 (D): CB 40.800 40.800 42.487 -1.687 RESID 78 (D): H 8.340 8.340 7.612 0.728 RESID 79 (C): N 122.300 122.300 123.043 -0.743 RESID 79 (C): HA 5.320 5.320 4.889 0.431 RESID 79 (C): CA 52.000 52.000 55.735 -3.735 RESID 79 (C): CB 39.300 39.300 26.733 12.567 RESID 79 (C): H 9.010 9.010 8.793 0.217 RESID 80 (P): HA 4.420 4.420 4.606 -0.186 RESID 80 (P): CA 63.500 63.500 63.298 0.202 RESID 80 (P): CB 32.400 32.400 32.461 -0.061 RESID 81 (W): N 120.500 120.500 119.546 0.954 RESID 81 (W): HA 4.550 4.550 4.680 -0.130 RESID 81 (W): CA 56.400 56.400 53.991 2.409 RESID 81 (W): CB 29.500 29.500 29.262 0.239 RESID 81 (W): H 8.400 8.400 8.487 -0.087 RESID 82 (N): N 120.400 120.400 116.822 3.578 RESID 82 (N): HA 4.750 4.750 4.127 0.623 RESID 82 (N): CA 53.100 53.100 54.347 -1.247 RESID 82 (N): CB 39.000 39.000 37.048 1.952 RESID 82 (N): H 8.040 8.040 8.198 -0.158 N HA C CA CB H RESID 3 (P): ----- -0.325 ----- 0.463 -0.430 ----- RESID 4 (V): -1.227 -0.422 ----- 2.564 -1.758 0.503 RESID 5 (C): 4.422 0.426 ----- -6.027 ----- 0.909 RESID 6 (G): 2.679 ----- ----- ----- ----- 0.994 RESID 7 (N): 2.552 -0.048 ----- ----- ----- 0.176 RESID 8 (K): -3.024 -0.720 ----- -1.204 1.822 0.987 RESID 9 (I): 3.717 -0.085 ----- 0.799 ----- 0.329 RESID 10 (L): 10.930 -0.199 ----- 0.498 ----- 0.419 RESID 11 (E): 10.268 0.184 ----- ----- -2.512 0.304 RESID 12 (Q): -0.723 -0.106 ----- 2.003 2.401 0.576 RESID 13 (G): 2.866 ----- ----- ----- ----- -0.032 RESID 14 (E): 0.451 0.259 ----- ----- -0.748 0.118 RESID 15 (D): 2.954 0.161 ----- ----- ----- -0.035 RESID 16 (C): -2.979 -0.193 ----- -4.426 ----- -0.191 RESID 17 (D): -2.690 -0.363 ----- 3.113 ----- 0.447 RESID 18 (C): 1.786 0.469 ----- -4.553 17.252 0.393 RESID 19 (G): -1.671 ----- ----- ----- ----- -0.441 RESID 20 (S): 3.549 -0.021 ----- ----- -2.880 0.913 RESID 21 (P): ----- -0.167 ----- -2.061 ----- ----- RESID 22 (A): -2.247 -0.113 ----- 0.719 -0.570 0.212 RESID 23 (N): -3.982 0.077 ----- 0.719 0.558 -0.276 RESID 24 (C): -1.279 0.492 ----- ----- 17.372 -0.215 RESID 25 (Q): 1.745 0.321 ----- -0.633 1.693 0.860 RESID 26 (D): -0.754 0.107 ----- ----- 0.298 -0.269 RESID 27 (R): 3.771 0.123 ----- -0.957 0.342 0.372 RESID 28 (C): -0.689 -0.124 ----- -5.222 ----- -0.229 RESID 29 (C): -0.556 -0.093 ----- ----- ----- -0.044 RESID 30 (N): 5.575 -0.334 ----- ----- -4.268 0.762 RESID 31 (A): -0.373 -0.057 ----- 0.078 0.751 -0.163 RESID 32 (A): -6.217 0.120 ----- -0.985 0.508 0.128 RESID 33 (T): -5.078 0.164 ----- -0.814 0.799 0.054 RESID 34 (C): -4.673 -0.281 ----- ----- ----- 0.695 RESID 35 (K): 0.184 0.198 ----- 0.900 ----- -0.378 RESID 36 (L): -3.466 ----- ----- ----- ----- -0.109 RESID 37 (T): -4.619 -0.187 ----- -0.773 ----- -0.224 RESID 38 (P): ----- 0.162 ----- 0.464 ----- ----- RESID 39 (G): -0.438 ----- ----- 0.438 ----- 0.317 RESID 40 (S): 1.016 -0.173 ----- 0.728 -0.966 0.361 RESID 41 (Q): -0.947 -0.286 ----- -1.023 -1.661 1.069 RESID 42 (C): -0.715 0.340 ----- -3.351 ----- 0.372 RESID 43 (N): -1.525 0.239 ----- -0.626 ----- 0.090 RESID 44 (Y): -2.124 0.166 ----- -1.601 0.559 0.343 RESID 45 (G): -3.050 ----- ----- -0.334 ----- 0.332 RESID 46 (E): 0.984 0.225 ----- -0.770 -0.598 0.646 RESID 47 (C): -4.513 0.459 ----- -3.475 14.770 1.052 RESID 48 (C): 3.142 0.766 ----- -6.096 19.530 0.291 RESID 49 (D): -0.198 0.166 ----- -0.827 -0.616 1.496 RESID 50 (Q): 2.787 -0.017 ----- 0.168 -1.087 0.552 RESID 51 (C): -8.227 0.446 ----- ----- 17.833 0.268 RESID 52 (R): 2.796 0.275 ----- 1.166 -0.753 0.709 RESID 53 (F): -2.704 0.595 ----- -2.138 -0.927 -0.066 RESID 54 (K): -1.042 0.067 ----- 1.087 1.579 -0.308 RESID 55 (K): -6.061 0.090 ----- -0.153 -0.003 -0.041 RESID 56 (A): -1.405 -0.059 ----- -0.825 -0.360 0.274 RESID 57 (G): -2.065 ----- ----- 0.307 ----- 0.022 RESID 58 (T): -3.215 -0.104 ----- -0.412 0.323 -0.105 RESID 59 (V): 2.645 -0.052 ----- 2.279 0.087 0.439 RESID 60 (C): -4.986 0.539 ----- -4.332 15.279 0.780 RESID 61 (R): 5.895 -0.259 ----- ----- ----- 0.205 RESID 62 (I): 9.631 -0.500 ----- -1.056 -1.973 0.137 RESID 63 (A): -2.669 -0.079 ----- -2.539 1.267 -0.737 RESID 64 (R): 1.888 -0.125 ----- 0.094 -0.415 -0.533 RESID 65 (G): -0.523 ----- ----- -0.037 ----- 0.173 RESID 66 (D): 1.672 0.035 ----- 0.029 -2.471 1.443 RESID 67 (W): -2.161 -0.313 ----- -0.730 -0.856 0.325 RESID 68 (N): 0.616 -0.186 ----- -0.940 -1.013 -0.503 RESID 69 (D): -0.189 0.195 ----- -3.071 -3.221 -0.311 RESID 70 (D): -0.617 0.052 ----- -0.655 0.220 0.102 RESID 71 (Y): -5.028 0.175 ----- -0.711 -0.623 0.208 RESID 72 (C): -2.258 0.418 ----- -5.980 8.005 0.600 RESID 73 (T): -2.552 0.011 ----- 1.249 1.638 1.308 RESID 74 (G): 0.791 ----- ----- -1.334 ----- 0.822 RESID 75 (K): -1.375 -0.512 ----- -0.782 -1.029 0.364 RESID 76 (S): -1.402 0.401 ----- 5.308 -1.341 -0.558 RESID 77 (S): 2.017 -0.203 ----- 0.786 0.871 0.641 RESID 78 (D): 2.953 0.222 ----- -0.359 -1.687 0.728 RESID 79 (C): -0.743 0.431 ----- -3.735 12.567 0.217 RESID 80 (P): ----- -0.186 ----- 0.202 -0.061 ----- RESID 81 (W): 0.954 -0.130 ----- 2.409 0.239 -0.087 RESID 82 (N): 3.578 0.623 ----- -1.247 1.952 -0.158 DATA CS_STAT_INFO N RMS: 3.571 ppm Count: 76 Average Difference: 0.107 +/- 3.593 ppm DATA CS_STAT_INFO HA RMS: 0.345 ppm Count: 88 Average Difference: -0.101 +/- 0.332 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.302 ppm Count: 65 Average Difference: 0.741 +/- 2.197 ppm DATA CS_STAT_INFO CB RMS: 6.193 ppm Count: 54 Average Difference: -1.957 +/- 5.930 ppm DATA CS_STAT_INFO HN RMS: 0.549 ppm Count: 76 Average Difference: -0.274 +/- 0.479 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.820 4.820 4.577 0.243 RESID 2 (P): CA 61.900 61.900 62.364 -0.464 RESID 3 (P): HA 4.110 4.110 4.461 -0.351 RESID 3 (P): CA 63.200 63.200 62.831 0.369 RESID 3 (P): CB 30.800 30.800 30.536 0.264 RESID 4 (V): N 121.900 121.900 119.194 2.706 RESID 4 (V): HA 4.180 4.180 4.243 -0.063 RESID 4 (V): CA 62.700 62.700 60.242 2.458 RESID 4 (V): CB 31.800 31.800 35.597 -3.797 RESID 4 (V): H 8.200 8.200 8.213 -0.013 RESID 5 (C): N 133.000 133.000 125.188 7.812 RESID 5 (C): HA 5.000 5.000 4.464 0.536 RESID 5 (C): CA 53.100 53.100 59.554 -6.454 RESID 5 (C): H 9.470 9.470 8.511 0.959 RESID 6 (G): N 121.200 121.200 116.462 4.738 RESID 6 (G): H 9.580 9.580 8.402 1.178 RESID 7 (N): N 120.500 120.500 118.159 2.341 RESID 7 (N): HA 4.730 4.730 4.852 -0.122 RESID 7 (N): H 8.270 8.270 7.915 0.355 RESID 8 (K): N 113.600 113.600 115.412 -1.812 RESID 8 (K): HA 3.380 3.380 3.912 -0.532 RESID 8 (K): CA 56.800 56.800 58.070 -1.270 RESID 8 (K): CB 33.000 33.000 31.238 1.762 RESID 8 (K): H 8.800 8.800 8.283 0.517 RESID 9 (I): N 119.200 119.200 117.414 1.786 RESID 9 (I): HA 4.240 4.240 4.277 -0.037 RESID 9 (I): CA 59.700 59.700 59.307 0.393 RESID 9 (I): H 7.500 7.500 7.653 -0.153 RESID 10 (L): N 135.300 135.300 123.003 12.297 RESID 10 (L): HA 4.510 4.510 4.612 -0.102 RESID 10 (L): CA 55.700 55.700 53.845 1.855 RESID 10 (L): H 9.270 9.270 8.738 0.532 RESID 11 (E): N 131.700 131.700 119.957 11.743 RESID 11 (E): HA 4.610 4.610 3.766 0.844 RESID 11 (E): CB 29.100 29.100 29.102 -0.002 RESID 11 (E): H 9.070 9.070 8.339 0.731 RESID 12 (Q): N 120.500 120.500 117.467 3.033 RESID 12 (Q): HA 4.060 4.060 3.992 0.068 RESID 12 (Q): CA 57.800 57.800 58.651 -0.851 RESID 12 (Q): CB 29.700 29.700 27.820 1.880 RESID 12 (Q): H 8.420 8.420 8.705 -0.285 RESID 13 (G): N 113.400 113.400 106.160 7.240 RESID 13 (G): H 8.840 8.840 8.235 0.605 RESID 14 (E): N 119.900 119.900 121.434 -1.534 RESID 14 (E): HA 4.640 4.640 4.277 0.363 RESID 14 (E): CB 29.800 29.800 30.446 -0.646 RESID 14 (E): H 8.180 8.180 8.692 -0.512 RESID 15 (D): N 119.300 119.300 116.367 2.933 RESID 15 (D): HA 4.790 4.790 4.556 0.234 RESID 15 (D): H 8.790 8.790 8.148 0.642 RESID 16 (C): N 114.200 114.200 118.037 -3.837 RESID 16 (C): HA 4.400 4.400 4.719 -0.319 RESID 16 (C): CA 53.900 53.900 57.829 -3.929 RESID 16 (C): H 7.780 7.780 8.030 -0.250 RESID 17 (D): N 116.500 116.500 125.189 -8.689 RESID 17 (D): HA 4.610 4.610 4.989 -0.379 RESID 17 (D): CA 55.300 55.300 52.329 2.971 RESID 17 (D): H 8.240 8.240 8.627 -0.387 RESID 18 (C): N 121.400 121.400 121.909 -0.509 RESID 18 (C): HA 5.180 5.180 4.638 0.542 RESID 18 (C): CA 54.500 54.500 58.888 -4.388 RESID 18 (C): CB 47.900 47.900 30.921 16.980 RESID 18 (C): H 9.110 9.110 8.447 0.663 RESID 19 (G): N 109.200 109.200 111.584 -2.384 RESID 19 (G): H 8.350 8.350 8.817 -0.467 RESID 20 (S): N 117.000 117.000 113.931 3.069 RESID 20 (S): HA 4.790 4.790 4.819 -0.029 RESID 20 (S): CB 62.800 62.800 65.189 -2.389 RESID 20 (S): H 8.630 8.630 7.798 0.832 RESID 21 (P): HA 4.120 4.120 4.177 -0.057 RESID 21 (P): CA 63.100 63.100 65.544 -2.444 RESID 22 (A): N 116.400 116.400 117.001 -0.601 RESID 22 (A): HA 4.190 4.190 4.333 -0.143 RESID 22 (A): CA 54.100 54.100 53.459 0.641 RESID 22 (A): CB 18.700 18.700 19.176 -0.476 RESID 22 (A): H 8.020 8.020 7.864 0.156 RESID 23 (N): N 113.600 113.600 117.242 -3.642 RESID 23 (N): HA 4.880 4.880 4.804 0.076 RESID 23 (N): CA 53.000 53.000 52.570 0.430 RESID 23 (N): CB 40.500 40.500 40.427 0.073 RESID 23 (N): H 7.620 7.620 7.999 -0.379 RESID 24 (C): N 121.000 121.000 122.185 -1.185 RESID 24 (C): HA 4.770 4.770 4.392 0.378 RESID 24 (C): CB 42.600 42.600 25.481 17.119 RESID 24 (C): H 7.790 7.790 8.078 -0.288 RESID 25 (Q): N 129.500 129.500 127.673 1.827 RESID 25 (Q): HA 4.610 4.610 4.199 0.410 RESID 25 (Q): CA 55.400 55.400 55.861 -0.461 RESID 25 (Q): CB 29.700 29.700 27.099 2.601 RESID 25 (Q): H 9.270 9.270 8.451 0.819 RESID 26 (D): N 119.600 119.600 121.268 -1.668 RESID 26 (D): HA 4.890 4.890 4.874 0.016 RESID 26 (D): CB 42.700 42.700 42.589 0.111 RESID 26 (D): H 7.670 7.670 8.521 -0.851 RESID 27 (R): N 125.100 125.100 122.550 2.550 RESID 27 (R): HA 4.230 4.230 4.190 0.040 RESID 27 (R): CA 57.600 57.600 57.624 -0.024 RESID 27 (R): CB 29.700 29.700 30.266 -0.566 RESID 27 (R): H 9.050 9.050 8.602 0.448 RESID 28 (C): N 115.300 115.300 118.461 -3.161 RESID 28 (C): HA 4.740 4.740 4.763 -0.024 RESID 28 (C): CA 52.600 52.600 58.015 -5.415 RESID 28 (C): H 7.880 7.880 7.985 -0.105 RESID 29 (C): N 118.400 118.400 120.880 -2.480 RESID 29 (C): HA 4.790 4.790 4.745 0.045 RESID 29 (C): H 7.650 7.650 7.861 -0.211 RESID 30 (N): N 127.300 127.300 122.848 4.452 RESID 30 (N): HA 4.690 4.690 5.076 -0.386 RESID 30 (N): CB 37.600 37.600 41.523 -3.923 RESID 30 (N): H 9.040 9.040 8.469 0.571 RESID 31 (A): N 128.800 128.800 126.450 2.350 RESID 31 (A): HA 4.310 4.310 4.091 0.219 RESID 31 (A): CA 54.200 54.200 54.700 -0.500 RESID 31 (A): CB 19.700 19.700 18.198 1.502 RESID 31 (A): H 8.510 8.510 8.787 -0.277 RESID 32 (A): N 113.300 113.300 119.493 -6.193 RESID 32 (A): HA 4.220 4.220 4.000 0.220 RESID 32 (A): CA 53.700 53.700 53.966 -0.266 RESID 32 (A): CB 19.300 19.300 18.285 1.015 RESID 32 (A): H 8.150 8.150 8.192 -0.042 RESID 33 (T): N 104.100 104.100 110.091 -5.991 RESID 33 (T): HA 4.540 4.540 4.533 0.007 RESID 33 (T): CA 60.500 60.500 61.689 -1.189 RESID 33 (T): CB 70.900 70.900 70.213 0.687 RESID 33 (T): H 7.420 7.420 7.466 -0.046 RESID 34 (C): N 115.600 115.600 118.419 -2.819 RESID 34 (C): HA 3.960 3.960 4.201 -0.241 RESID 34 (C): H 8.990 8.990 7.893 1.097 RESID 35 (K): N 115.000 115.000 114.699 0.301 RESID 35 (K): HA 4.850 4.850 4.607 0.243 RESID 35 (K): CA 55.100 55.100 54.128 0.972 RESID 35 (K): H 7.310 7.310 7.717 -0.407 RESID 36 (L): N 119.000 119.000 120.138 -1.138 RESID 36 (L): H 8.630 8.630 8.556 0.074 RESID 37 (T): N 113.100 113.100 113.155 -0.055 RESID 37 (T): HA 4.250 4.250 4.493 -0.243 RESID 37 (T): CA 59.700 59.700 59.024 0.676 RESID 37 (T): H 8.120 8.120 7.776 0.344 RESID 38 (P): HA 4.380 4.380 4.280 0.100 RESID 38 (P): CA 64.700 64.700 64.353 0.347 RESID 39 (G): N 113.100 113.100 112.597 0.503 RESID 39 (G): CA 45.100 45.100 44.684 0.416 RESID 39 (G): H 8.820 8.820 8.444 0.376 RESID 40 (S): N 117.600 117.600 117.704 -0.104 RESID 40 (S): HA 4.520 4.520 4.529 -0.009 RESID 40 (S): CA 59.000 59.000 58.936 0.064 RESID 40 (S): CB 63.700 63.700 63.538 0.162 RESID 40 (S): H 8.200 8.200 8.066 0.134 RESID 41 (Q): N 120.700 120.700 125.671 -4.971 RESID 41 (Q): HA 4.070 4.070 4.251 -0.181 RESID 41 (Q): CA 55.100 55.100 55.455 -0.355 RESID 41 (Q): CB 30.100 30.100 29.634 0.466 RESID 41 (Q): H 9.150 9.150 8.900 0.250 RESID 42 (C): N 113.300 113.300 113.099 0.201 RESID 42 (C): HA 4.530 4.530 4.191 0.339 RESID 42 (C): CA 53.600 53.600 59.024 -5.424 RESID 42 (C): H 7.630 7.630 7.258 0.372 RESID 43 (N): N 115.000 115.000 119.789 -4.789 RESID 43 (N): HA 4.880 4.880 4.318 0.562 RESID 43 (N): CA 53.000 53.000 55.127 -2.127 RESID 43 (N): H 8.840 8.840 8.700 0.140 RESID 44 (Y): N 117.400 117.400 112.812 4.588 RESID 44 (Y): HA 4.920 4.920 4.543 0.377 RESID 44 (Y): CA 56.100 56.100 57.852 -1.752 RESID 44 (Y): CB 41.000 41.000 39.450 1.550 RESID 44 (Y): H 7.780 7.780 7.627 0.153 RESID 45 (G): N 109.700 109.700 108.977 0.723 RESID 45 (G): CA 44.300 44.300 44.739 -0.439 RESID 45 (G): H 8.130 8.130 8.194 -0.064 RESID 46 (E): N 120.800 120.800 119.201 1.599 RESID 46 (E): HA 4.300 4.300 4.152 0.148 RESID 46 (E): CA 58.500 58.500 58.926 -0.426 RESID 46 (E): CB 29.300 29.300 29.991 -0.691 RESID 46 (E): H 9.240 9.240 8.476 0.764 RESID 47 (C): N 112.400 112.400 116.443 -4.043 RESID 47 (C): HA 4.860 4.860 4.396 0.464 RESID 47 (C): CA 57.100 57.100 60.200 -3.100 RESID 47 (C): CB 41.200 41.200 26.503 14.697 RESID 47 (C): H 8.540 8.540 7.416 1.124 RESID 48 (C): N 123.200 123.200 120.298 2.902 RESID 48 (C): HA 5.170 5.170 4.306 0.864 RESID 48 (C): CA 54.700 54.700 61.158 -6.458 RESID 48 (C): CB 45.700 45.700 27.424 18.276 RESID 48 (C): H 7.850 7.850 8.175 -0.325 RESID 49 (D): N 127.700 127.700 126.241 1.459 RESID 49 (D): HA 4.930 4.930 4.657 0.273 RESID 49 (D): CA 53.500 53.500 54.320 -0.820 RESID 49 (D): CB 42.400 42.400 42.129 0.272 RESID 49 (D): H 9.700 9.700 8.119 1.581 RESID 50 (Q): N 126.800 126.800 124.710 2.090 RESID 50 (Q): HA 3.950 3.950 4.019 -0.069 RESID 50 (Q): CA 56.800 56.800 56.733 0.068 RESID 50 (Q): CB 26.500 26.500 26.926 -0.426 RESID 50 (Q): H 9.500 9.500 9.015 0.485 RESID 51 (C): N 105.800 105.800 114.018 -8.218 RESID 51 (C): HA 4.640 4.640 4.052 0.588 RESID 51 (C): CB 43.200 43.200 25.186 18.014 RESID 51 (C): H 8.660 8.660 8.571 0.089 RESID 52 (R): N 121.000 121.000 117.852 3.148 RESID 52 (R): HA 4.680 4.680 4.399 0.281 RESID 52 (R): CA 55.300 55.300 54.387 0.913 RESID 52 (R): CB 33.100 33.100 34.189 -1.089 RESID 52 (R): H 7.980 7.980 7.122 0.858 RESID 53 (F): N 120.300 120.300 123.050 -2.750 RESID 53 (F): HA 5.040 5.040 4.542 0.498 RESID 53 (F): CA 56.100 56.100 57.813 -1.713 RESID 53 (F): CB 38.200 38.200 39.226 -1.026 RESID 53 (F): H 8.400 8.400 8.427 -0.027 RESID 54 (K): N 123.300 123.300 125.041 -1.741 RESID 54 (K): HA 4.260 4.260 4.178 0.082 RESID 54 (K): CA 57.500 57.500 56.434 1.066 RESID 54 (K): CB 34.200 34.200 32.682 1.518 RESID 54 (K): H 8.530 8.530 8.824 -0.294 RESID 55 (K): N 119.400 119.400 125.249 -5.849 RESID 55 (K): HA 4.110 4.110 4.016 0.094 RESID 55 (K): CA 56.500 56.500 56.755 -0.255 RESID 55 (K): CB 33.300 33.300 33.136 0.164 RESID 55 (K): H 8.440 8.440 8.528 -0.088 RESID 56 (A): N 126.700 126.700 128.003 -1.303 RESID 56 (A): HA 3.930 3.930 3.988 -0.058 RESID 56 (A): CA 52.900 52.900 53.678 -0.778 RESID 56 (A): CB 18.100 18.100 18.483 -0.383 RESID 56 (A): H 8.930 8.930 8.602 0.328 RESID 57 (G): N 109.300 109.300 111.463 -2.163 RESID 57 (G): CA 45.100 45.100 44.855 0.244 RESID 57 (G): H 8.460 8.460 8.431 0.029 RESID 58 (T): N 117.200 117.200 120.260 -3.060 RESID 58 (T): HA 4.260 4.260 4.476 -0.216 RESID 58 (T): CA 63.300 63.300 62.633 0.667 RESID 58 (T): CB 69.600 69.600 68.778 0.822 RESID 58 (T): H 7.660 7.660 7.761 -0.101 RESID 59 (V): N 130.400 130.400 127.411 2.989 RESID 59 (V): HA 3.900 3.900 3.816 0.084 RESID 59 (V): CA 64.400 64.400 62.289 2.111 RESID 59 (V): CB 31.900 31.900 31.705 0.195 RESID 59 (V): H 9.190 9.190 8.572 0.618 RESID 60 (C): N 121.800 121.800 126.853 -5.053 RESID 60 (C): HA 5.050 5.050 4.542 0.508 RESID 60 (C): CA 54.400 54.400 58.674 -4.274 RESID 60 (C): CB 43.000 43.000 27.924 15.076 RESID 60 (C): H 9.130 9.130 8.249 0.881 RESID 61 (R): N 124.100 124.100 117.016 7.084 RESID 61 (R): HA 4.360 4.360 4.567 -0.207 RESID 61 (R): H 7.580 7.580 7.311 0.269 RESID 62 (I): N 126.200 126.200 117.037 9.163 RESID 62 (I): HA 4.090 4.090 4.545 -0.455 RESID 62 (I): CA 60.300 60.300 60.503 -0.203 RESID 62 (I): CB 38.700 38.700 40.891 -2.191 RESID 62 (I): H 8.490 8.490 8.502 -0.012 RESID 63 (A): N 129.400 129.400 132.593 -3.193 RESID 63 (A): HA 4.310 4.310 4.298 0.012 RESID 63 (A): CA 51.900 51.900 55.107 -3.207 RESID 63 (A): CB 20.600 20.600 19.483 1.117 RESID 63 (A): H 8.100 8.100 9.049 -0.949 RESID 64 (R): N 120.500 120.500 117.873 2.627 RESID 64 (R): HA 4.290 4.290 4.400 -0.110 RESID 64 (R): CA 56.200 56.200 56.268 -0.068 RESID 64 (R): CB 30.500 30.500 30.583 -0.083 RESID 64 (R): H 8.140 8.140 8.637 -0.497 RESID 65 (G): N 110.500 110.500 109.803 0.697 RESID 65 (G): CA 45.100 45.100 45.163 -0.063 RESID 65 (G): H 8.040 8.040 7.836 0.204 RESID 66 (D): N 120.700 120.700 120.882 -0.182 RESID 66 (D): HA 4.610 4.610 4.845 -0.235 RESID 66 (D): CA 53.300 53.300 53.714 -0.414 RESID 66 (D): CB 37.600 37.600 41.018 -3.418 RESID 66 (D): H 8.380 8.380 6.841 1.539 RESID 67 (W): N 120.100 120.100 124.122 -4.022 RESID 67 (W): HA 4.760 4.760 5.021 -0.261 RESID 67 (W): CA 57.200 57.200 58.285 -1.085 RESID 67 (W): CB 29.100 29.100 29.553 -0.453 RESID 67 (W): H 7.950 7.950 7.979 -0.029 RESID 68 (N): N 118.400 118.400 118.221 0.179 RESID 68 (N): HA 4.790 4.790 4.959 -0.169 RESID 68 (N): CA 52.800 52.800 53.555 -0.755 RESID 68 (N): CB 39.300 39.300 40.417 -1.117 RESID 68 (N): H 8.180 8.180 8.655 -0.475 RESID 69 (D): N 118.500 118.500 118.815 -0.315 RESID 69 (D): HA 4.620 4.620 4.462 0.158 RESID 69 (D): CA 53.200 53.200 56.141 -2.941 RESID 69 (D): CB 38.000 38.000 41.197 -3.197 RESID 69 (D): H 8.130 8.130 8.547 -0.417 RESID 70 (D): N 120.500 120.500 121.166 -0.666 RESID 70 (D): HA 5.100 5.100 4.870 0.230 RESID 70 (D): CA 52.500 52.500 54.018 -1.518 RESID 70 (D): CB 42.600 42.600 41.887 0.713 RESID 70 (D): H 8.140 8.140 8.317 -0.177 RESID 71 (Y): N 118.900 118.900 124.153 -5.253 RESID 71 (Y): HA 5.210 5.210 4.889 0.321 RESID 71 (Y): CA 56.300 56.300 57.162 -0.862 RESID 71 (Y): CB 42.200 42.200 42.806 -0.606 RESID 71 (Y): H 8.450 8.450 8.309 0.141 RESID 72 (C): N 119.800 119.800 122.395 -2.595 RESID 72 (C): HA 4.900 4.900 4.489 0.411 RESID 72 (C): CA 53.400 53.400 59.300 -5.900 RESID 72 (C): CB 37.200 37.200 29.134 8.066 RESID 72 (C): H 9.330 9.330 8.490 0.840 RESID 73 (T): N 112.700 112.700 115.038 -2.338 RESID 73 (T): HA 4.440 4.440 4.410 0.030 RESID 73 (T): CA 62.300 62.300 60.806 1.494 RESID 73 (T): CB 71.300 71.300 69.238 2.062 RESID 73 (T): H 9.980 9.980 8.734 1.246 RESID 74 (G): N 111.500 111.500 110.913 0.587 RESID 74 (G): CA 45.300 45.300 46.581 -1.281 RESID 74 (G): H 8.530 8.530 7.723 0.807 RESID 75 (K): N 115.800 115.800 117.160 -1.360 RESID 75 (K): HA 4.090 4.090 4.611 -0.521 RESID 75 (K): CA 55.100 55.100 55.669 -0.569 RESID 75 (K): CB 34.200 34.200 33.909 0.291 RESID 75 (K): H 7.880 7.880 7.632 0.248 RESID 76 (S): N 111.000 111.000 112.396 -1.396 RESID 76 (S): HA 4.200 4.200 3.851 0.349 RESID 76 (S): CA 61.300 61.300 56.852 4.447 RESID 76 (S): CB 64.300 64.300 65.048 -0.748 RESID 76 (S): H 6.510 6.510 6.731 -0.221 RESID 77 (S): N 117.300 117.300 115.623 1.677 RESID 77 (S): HA 4.210 4.210 4.352 -0.142 RESID 77 (S): CA 59.800 59.800 58.803 0.997 RESID 77 (S): CB 64.400 64.400 63.615 0.784 RESID 77 (S): H 9.070 9.070 8.320 0.750 RESID 78 (D): N 122.100 122.100 122.506 -0.406 RESID 78 (D): HA 4.950 4.950 4.689 0.261 RESID 78 (D): CA 52.400 52.400 53.645 -1.245 RESID 78 (D): CB 40.800 40.800 43.504 -2.704 RESID 78 (D): H 8.340 8.340 7.495 0.845 RESID 79 (C): N 122.300 122.300 124.205 -1.905 RESID 79 (C): HA 5.320 5.320 4.676 0.644 RESID 79 (C): CA 52.000 52.000 55.869 -3.869 RESID 79 (C): CB 39.300 39.300 26.537 12.764 RESID 79 (C): H 9.010 9.010 8.609 0.401 RESID 80 (P): HA 4.420 4.420 4.060 0.360 RESID 80 (P): CA 63.500 63.500 62.905 0.595 RESID 80 (P): CB 32.400 32.400 32.474 -0.074 RESID 81 (W): N 120.500 120.500 122.766 -2.266 RESID 81 (W): HA 4.550 4.550 4.053 0.497 RESID 81 (W): CA 56.400 56.400 58.561 -2.161 RESID 81 (W): CB 29.500 29.500 28.327 1.173 RESID 81 (W): H 8.400 8.400 7.540 0.860 RESID 82 (N): N 120.400 120.400 113.647 6.753 RESID 82 (N): HA 4.750 4.750 4.515 0.235 RESID 82 (N): CA 53.100 53.100 53.873 -0.773 RESID 82 (N): CB 39.000 39.000 37.373 1.627 RESID 82 (N): H 8.040 8.040 8.252 -0.212 N HA C CA CB H RESID 3 (P): ----- -0.351 ----- 0.369 0.264 ----- RESID 4 (V): 2.706 -0.063 ----- 2.458 -3.797 -0.013 RESID 5 (C): 7.812 0.536 ----- -6.454 ----- 0.959 RESID 6 (G): 4.738 ----- ----- ----- ----- 1.178 RESID 7 (N): 2.341 -0.122 ----- ----- ----- 0.355 RESID 8 (K): -1.812 -0.532 ----- -1.270 1.762 0.517 RESID 9 (I): 1.786 -0.037 ----- 0.393 ----- -0.153 RESID 10 (L): 12.297 -0.102 ----- 1.855 ----- 0.532 RESID 11 (E): 11.743 0.844 ----- ----- -0.002 0.731 RESID 12 (Q): 3.033 0.068 ----- -0.851 1.880 -0.285 RESID 13 (G): 7.240 ----- ----- ----- ----- 0.605 RESID 14 (E): -1.534 0.363 ----- ----- -0.646 -0.512 RESID 15 (D): 2.933 0.234 ----- ----- ----- 0.642 RESID 16 (C): -3.837 -0.319 ----- -3.929 ----- -0.250 RESID 17 (D): -8.689 -0.379 ----- 2.971 ----- -0.387 RESID 18 (C): -0.509 0.542 ----- -4.388 16.980 0.663 RESID 19 (G): -2.384 ----- ----- ----- ----- -0.467 RESID 20 (S): 3.069 -0.029 ----- ----- -2.389 0.832 RESID 21 (P): ----- -0.057 ----- -2.444 ----- ----- RESID 22 (A): -0.601 -0.143 ----- 0.641 -0.476 0.156 RESID 23 (N): -3.642 0.076 ----- 0.430 0.073 -0.379 RESID 24 (C): -1.185 0.378 ----- ----- 17.119 -0.288 RESID 25 (Q): 1.827 0.410 ----- -0.461 2.601 0.819 RESID 26 (D): -1.668 0.016 ----- ----- 0.111 -0.851 RESID 27 (R): 2.550 0.040 ----- -0.024 -0.566 0.448 RESID 28 (C): -3.161 -0.024 ----- -5.415 ----- -0.105 RESID 29 (C): -2.480 0.045 ----- ----- ----- -0.211 RESID 30 (N): 4.452 -0.386 ----- ----- -3.923 0.571 RESID 31 (A): 2.350 0.219 ----- -0.500 1.502 -0.277 RESID 32 (A): -6.193 0.220 ----- -0.266 1.015 -0.042 RESID 33 (T): -5.991 0.007 ----- -1.189 0.687 -0.046 RESID 34 (C): -2.819 -0.241 ----- ----- ----- 1.097 RESID 35 (K): 0.301 0.243 ----- 0.972 ----- -0.407 RESID 36 (L): -1.138 ----- ----- ----- ----- 0.074 RESID 37 (T): -0.055 -0.243 ----- 0.676 ----- 0.344 RESID 38 (P): ----- 0.100 ----- 0.347 ----- ----- RESID 39 (G): 0.503 ----- ----- 0.416 ----- 0.376 RESID 40 (S): -0.104 -0.009 ----- 0.064 0.162 0.134 RESID 41 (Q): -4.971 -0.181 ----- -0.355 0.466 0.250 RESID 42 (C): 0.201 0.339 ----- -5.424 ----- 0.372 RESID 43 (N): -4.789 0.562 ----- -2.127 ----- 0.140 RESID 44 (Y): 4.588 0.377 ----- -1.752 1.550 0.153 RESID 45 (G): 0.723 ----- ----- -0.439 ----- -0.064 RESID 46 (E): 1.599 0.148 ----- -0.426 -0.691 0.764 RESID 47 (C): -4.043 0.464 ----- -3.100 14.697 1.124 RESID 48 (C): 2.902 0.864 ----- -6.458 18.276 -0.325 RESID 49 (D): 1.459 0.273 ----- -0.820 0.272 1.581 RESID 50 (Q): 2.090 -0.069 ----- 0.068 -0.426 0.485 RESID 51 (C): -8.218 0.588 ----- ----- 18.014 0.089 RESID 52 (R): 3.148 0.281 ----- 0.913 -1.089 0.858 RESID 53 (F): -2.750 0.498 ----- -1.713 -1.026 -0.027 RESID 54 (K): -1.741 0.082 ----- 1.066 1.518 -0.294 RESID 55 (K): -5.849 0.094 ----- -0.255 0.164 -0.088 RESID 56 (A): -1.303 -0.058 ----- -0.778 -0.383 0.328 RESID 57 (G): -2.163 ----- ----- 0.244 ----- 0.029 RESID 58 (T): -3.060 -0.216 ----- 0.667 0.822 -0.101 RESID 59 (V): 2.989 0.084 ----- 2.111 0.195 0.618 RESID 60 (C): -5.053 0.508 ----- -4.274 15.076 0.881 RESID 61 (R): 7.084 -0.207 ----- ----- ----- 0.269 RESID 62 (I): 9.163 -0.455 ----- -0.203 -2.191 -0.012 RESID 63 (A): -3.193 0.012 ----- -3.207 1.117 -0.949 RESID 64 (R): 2.627 -0.110 ----- -0.068 -0.083 -0.497 RESID 65 (G): 0.697 ----- ----- -0.063 ----- 0.204 RESID 66 (D): -0.182 -0.235 ----- -0.414 -3.418 1.539 RESID 67 (W): -4.022 -0.261 ----- -1.085 -0.453 -0.029 RESID 68 (N): 0.179 -0.169 ----- -0.755 -1.117 -0.475 RESID 69 (D): -0.315 0.158 ----- -2.941 -3.197 -0.417 RESID 70 (D): -0.666 0.230 ----- -1.518 0.713 -0.177 RESID 71 (Y): -5.253 0.321 ----- -0.862 -0.606 0.141 RESID 72 (C): -2.595 0.411 ----- -5.900 8.066 0.840 RESID 73 (T): -2.338 0.030 ----- 1.494 2.062 1.246 RESID 74 (G): 0.587 ----- ----- -1.281 ----- 0.807 RESID 75 (K): -1.360 -0.521 ----- -0.569 0.291 0.248 RESID 76 (S): -1.396 0.349 ----- 4.447 -0.748 -0.221 RESID 77 (S): 1.677 -0.142 ----- 0.997 0.784 0.750 RESID 78 (D): -0.406 0.261 ----- -1.245 -2.704 0.845 RESID 79 (C): -1.905 0.644 ----- -3.869 12.764 0.401 RESID 80 (P): ----- 0.360 ----- 0.595 -0.074 ----- RESID 81 (W): -2.266 0.497 ----- -2.161 1.173 0.860 RESID 82 (N): 6.753 0.235 ----- -0.773 1.627 -0.212 DATA CS_STAT_INFO N RMS: 4.085 ppm Count: 76 Average Difference: -0.033 +/- 4.112 ppm DATA CS_STAT_INFO HA RMS: 0.362 ppm Count: 88 Average Difference: -0.131 +/- 0.340 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.357 ppm Count: 65 Average Difference: 0.897 +/- 2.197 ppm DATA CS_STAT_INFO CB RMS: 6.117 ppm Count: 54 Average Difference: -2.107 +/- 5.797 ppm DATA CS_STAT_INFO HN RMS: 0.591 ppm Count: 76 Average Difference: -0.241 +/- 0.544 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.820 4.820 4.594 0.226 RESID 2 (P): CA 61.900 61.900 62.399 -0.499 RESID 3 (P): HA 4.110 4.110 4.417 -0.307 RESID 3 (P): CA 63.200 63.200 62.962 0.238 RESID 3 (P): CB 30.800 30.800 31.360 -0.560 RESID 4 (V): N 121.900 121.900 120.091 1.809 RESID 4 (V): HA 4.180 4.180 4.400 -0.220 RESID 4 (V): CA 62.700 62.700 59.374 3.326 RESID 4 (V): CB 31.800 31.800 32.485 -0.685 RESID 4 (V): H 8.200 8.200 7.801 0.399 RESID 5 (C): N 133.000 133.000 127.226 5.774 RESID 5 (C): HA 5.000 5.000 4.860 0.140 RESID 5 (C): CA 53.100 53.100 58.833 -5.733 RESID 5 (C): H 9.470 9.470 8.835 0.635 RESID 6 (G): N 121.200 121.200 118.982 2.218 RESID 6 (G): H 9.580 9.580 9.665 -0.085 RESID 7 (N): N 120.500 120.500 117.562 2.938 RESID 7 (N): HA 4.730 4.730 4.775 -0.045 RESID 7 (N): H 8.270 8.270 8.158 0.112 RESID 8 (K): N 113.600 113.600 117.709 -4.109 RESID 8 (K): HA 3.380 3.380 3.872 -0.492 RESID 8 (K): CA 56.800 56.800 57.949 -1.149 RESID 8 (K): CB 33.000 33.000 31.189 1.811 RESID 8 (K): H 8.800 8.800 7.870 0.930 RESID 9 (I): N 119.200 119.200 117.201 1.999 RESID 9 (I): HA 4.240 4.240 4.501 -0.261 RESID 9 (I): CA 59.700 59.700 59.444 0.256 RESID 9 (I): H 7.500 7.500 7.539 -0.039 RESID 10 (L): N 135.300 135.300 124.826 10.474 RESID 10 (L): HA 4.510 4.510 4.560 -0.050 RESID 10 (L): CA 55.700 55.700 55.526 0.174 RESID 10 (L): H 9.270 9.270 8.880 0.390 RESID 11 (E): N 131.700 131.700 119.348 12.352 RESID 11 (E): HA 4.610 4.610 4.461 0.149 RESID 11 (E): CB 29.100 29.100 31.285 -2.185 RESID 11 (E): H 9.070 9.070 8.927 0.143 RESID 12 (Q): N 120.500 120.500 121.837 -1.337 RESID 12 (Q): HA 4.060 4.060 4.179 -0.119 RESID 12 (Q): CA 57.800 57.800 55.277 2.523 RESID 12 (Q): CB 29.700 29.700 26.753 2.947 RESID 12 (Q): H 8.420 8.420 8.248 0.172 RESID 13 (G): N 113.400 113.400 109.753 3.647 RESID 13 (G): H 8.840 8.840 8.686 0.154 RESID 14 (E): N 119.900 119.900 120.150 -0.250 RESID 14 (E): HA 4.640 4.640 4.460 0.180 RESID 14 (E): CB 29.800 29.800 30.605 -0.805 RESID 14 (E): H 8.180 8.180 8.062 0.118 RESID 15 (D): N 119.300 119.300 116.186 3.114 RESID 15 (D): HA 4.790 4.790 4.536 0.254 RESID 15 (D): H 8.790 8.790 8.825 -0.035 RESID 16 (C): N 114.200 114.200 116.691 -2.491 RESID 16 (C): HA 4.400 4.400 4.541 -0.141 RESID 16 (C): CA 53.900 53.900 58.235 -4.335 RESID 16 (C): H 7.780 7.780 7.969 -0.189 RESID 17 (D): N 116.500 116.500 119.797 -3.297 RESID 17 (D): HA 4.610 4.610 4.987 -0.377 RESID 17 (D): CA 55.300 55.300 52.596 2.704 RESID 17 (D): H 8.240 8.240 7.940 0.300 RESID 18 (C): N 121.400 121.400 120.243 1.157 RESID 18 (C): HA 5.180 5.180 4.759 0.421 RESID 18 (C): CA 54.500 54.500 58.568 -4.068 RESID 18 (C): CB 47.900 47.900 30.727 17.173 RESID 18 (C): H 9.110 9.110 8.612 0.498 RESID 19 (G): N 109.200 109.200 111.248 -2.048 RESID 19 (G): H 8.350 8.350 8.900 -0.550 RESID 20 (S): N 117.000 117.000 112.115 4.885 RESID 20 (S): HA 4.790 4.790 4.796 -0.006 RESID 20 (S): CB 62.800 62.800 64.466 -1.666 RESID 20 (S): H 8.630 8.630 7.541 1.089 RESID 21 (P): HA 4.120 4.120 4.274 -0.154 RESID 21 (P): CA 63.100 63.100 65.012 -1.912 RESID 22 (A): N 116.400 116.400 119.132 -2.732 RESID 22 (A): HA 4.190 4.190 4.305 -0.115 RESID 22 (A): CA 54.100 54.100 53.410 0.690 RESID 22 (A): CB 18.700 18.700 19.267 -0.567 RESID 22 (A): H 8.020 8.020 7.818 0.202 RESID 23 (N): N 113.600 113.600 117.558 -3.958 RESID 23 (N): HA 4.880 4.880 4.827 0.053 RESID 23 (N): CA 53.000 53.000 52.364 0.636 RESID 23 (N): CB 40.500 40.500 39.761 0.739 RESID 23 (N): H 7.620 7.620 7.788 -0.168 RESID 24 (C): N 121.000 121.000 121.579 -0.579 RESID 24 (C): HA 4.770 4.770 4.264 0.506 RESID 24 (C): CB 42.600 42.600 25.234 17.366 RESID 24 (C): H 7.790 7.790 7.857 -0.067 RESID 25 (Q): N 129.500 129.500 127.702 1.798 RESID 25 (Q): HA 4.610 4.610 4.279 0.331 RESID 25 (Q): CA 55.400 55.400 55.991 -0.591 RESID 25 (Q): CB 29.700 29.700 28.059 1.641 RESID 25 (Q): H 9.270 9.270 8.445 0.825 RESID 26 (D): N 119.600 119.600 120.148 -0.548 RESID 26 (D): HA 4.890 4.890 4.864 0.026 RESID 26 (D): CB 42.700 42.700 42.175 0.525 RESID 26 (D): H 7.670 7.670 7.956 -0.286 RESID 27 (R): N 125.100 125.100 123.110 1.990 RESID 27 (R): HA 4.230 4.230 4.050 0.180 RESID 27 (R): CA 57.600 57.600 58.959 -1.359 RESID 27 (R): CB 29.700 29.700 30.448 -0.748 RESID 27 (R): H 9.050 9.050 8.615 0.435 RESID 28 (C): N 115.300 115.300 115.580 -0.280 RESID 28 (C): HA 4.740 4.740 4.720 0.020 RESID 28 (C): CA 52.600 52.600 57.922 -5.322 RESID 28 (C): H 7.880 7.880 8.237 -0.357 RESID 29 (C): N 118.400 118.400 118.487 -0.087 RESID 29 (C): HA 4.790 4.790 4.853 -0.063 RESID 29 (C): H 7.650 7.650 7.819 -0.169 RESID 30 (N): N 127.300 127.300 120.960 6.340 RESID 30 (N): HA 4.690 4.690 5.069 -0.379 RESID 30 (N): CB 37.600 37.600 41.955 -4.355 RESID 30 (N): H 9.040 9.040 8.441 0.599 RESID 31 (A): N 128.800 128.800 129.283 -0.483 RESID 31 (A): HA 4.310 4.310 4.615 -0.305 RESID 31 (A): CA 54.200 54.200 54.286 -0.086 RESID 31 (A): CB 19.700 19.700 18.650 1.050 RESID 31 (A): H 8.510 8.510 8.778 -0.268 RESID 32 (A): N 113.300 113.300 119.089 -5.789 RESID 32 (A): HA 4.220 4.220 4.055 0.165 RESID 32 (A): CA 53.700 53.700 54.090 -0.390 RESID 32 (A): CB 19.300 19.300 18.834 0.466 RESID 32 (A): H 8.150 8.150 8.010 0.140 RESID 33 (T): N 104.100 104.100 110.418 -6.318 RESID 33 (T): HA 4.540 4.540 4.449 0.091 RESID 33 (T): CA 60.500 60.500 61.692 -1.192 RESID 33 (T): CB 70.900 70.900 70.231 0.669 RESID 33 (T): H 7.420 7.420 7.267 0.153 RESID 34 (C): N 115.600 115.600 120.936 -5.336 RESID 34 (C): HA 3.960 3.960 4.213 -0.253 RESID 34 (C): H 8.990 8.990 8.087 0.903 RESID 35 (K): N 115.000 115.000 115.382 -0.382 RESID 35 (K): HA 4.850 4.850 4.932 -0.082 RESID 35 (K): CA 55.100 55.100 54.807 0.293 RESID 35 (K): H 7.310 7.310 7.731 -0.421 RESID 36 (L): N 119.000 119.000 121.850 -2.850 RESID 36 (L): H 8.630 8.630 8.735 -0.105 RESID 37 (T): N 113.100 113.100 116.519 -3.419 RESID 37 (T): HA 4.250 4.250 4.689 -0.439 RESID 37 (T): CA 59.700 59.700 59.216 0.484 RESID 37 (T): H 8.120 8.120 8.176 -0.056 RESID 38 (P): HA 4.380 4.380 4.113 0.267 RESID 38 (P): CA 64.700 64.700 64.413 0.287 RESID 39 (G): N 113.100 113.100 113.707 -0.607 RESID 39 (G): CA 45.100 45.100 44.843 0.257 RESID 39 (G): H 8.820 8.820 8.411 0.409 RESID 40 (S): N 117.600 117.600 118.079 -0.479 RESID 40 (S): HA 4.520 4.520 4.729 -0.209 RESID 40 (S): CA 59.000 59.000 58.394 0.606 RESID 40 (S): CB 63.700 63.700 63.266 0.434 RESID 40 (S): H 8.200 8.200 8.025 0.175 RESID 41 (Q): N 120.700 120.700 124.040 -3.340 RESID 41 (Q): HA 4.070 4.070 4.266 -0.196 RESID 41 (Q): CA 55.100 55.100 55.700 -0.600 RESID 41 (Q): CB 30.100 30.100 29.727 0.374 RESID 41 (Q): H 9.150 9.150 8.888 0.262 RESID 42 (C): N 113.300 113.300 113.836 -0.536 RESID 42 (C): HA 4.530 4.530 4.164 0.366 RESID 42 (C): CA 53.600 53.600 58.709 -5.109 RESID 42 (C): H 7.630 7.630 7.566 0.064 RESID 43 (N): N 115.000 115.000 119.111 -4.111 RESID 43 (N): HA 4.880 4.880 4.363 0.517 RESID 43 (N): CA 53.000 53.000 55.156 -2.156 RESID 43 (N): H 8.840 8.840 8.767 0.073 RESID 44 (Y): N 117.400 117.400 113.688 3.712 RESID 44 (Y): HA 4.920 4.920 4.507 0.413 RESID 44 (Y): CA 56.100 56.100 57.673 -1.573 RESID 44 (Y): CB 41.000 41.000 39.741 1.259 RESID 44 (Y): H 7.780 7.780 7.631 0.149 RESID 45 (G): N 109.700 109.700 109.305 0.395 RESID 45 (G): CA 44.300 44.300 44.728 -0.428 RESID 45 (G): H 8.130 8.130 8.192 -0.062 RESID 46 (E): N 120.800 120.800 119.863 0.937 RESID 46 (E): HA 4.300 4.300 4.145 0.155 RESID 46 (E): CA 58.500 58.500 59.485 -0.985 RESID 46 (E): CB 29.300 29.300 29.930 -0.630 RESID 46 (E): H 9.240 9.240 8.663 0.577 RESID 47 (C): N 112.400 112.400 116.631 -4.231 RESID 47 (C): HA 4.860 4.860 4.375 0.485 RESID 47 (C): CA 57.100 57.100 59.681 -2.581 RESID 47 (C): CB 41.200 41.200 26.696 14.504 RESID 47 (C): H 8.540 8.540 7.361 1.179 RESID 48 (C): N 123.200 123.200 120.023 3.177 RESID 48 (C): HA 5.170 5.170 4.363 0.807 RESID 48 (C): CA 54.700 54.700 61.325 -6.625 RESID 48 (C): CB 45.700 45.700 26.815 18.885 RESID 48 (C): H 7.850 7.850 8.175 -0.326 RESID 49 (D): N 127.700 127.700 126.765 0.935 RESID 49 (D): HA 4.930 4.930 4.717 0.213 RESID 49 (D): CA 53.500 53.500 54.196 -0.695 RESID 49 (D): CB 42.400 42.400 42.214 0.186 RESID 49 (D): H 9.700 9.700 8.208 1.492 RESID 50 (Q): N 126.800 126.800 124.433 2.367 RESID 50 (Q): HA 3.950 3.950 3.949 0.001 RESID 50 (Q): CA 56.800 56.800 56.822 -0.022 RESID 50 (Q): CB 26.500 26.500 26.996 -0.496 RESID 50 (Q): H 9.500 9.500 9.011 0.489 RESID 51 (C): N 105.800 105.800 114.115 -8.315 RESID 51 (C): HA 4.640 4.640 4.089 0.551 RESID 51 (C): CB 43.200 43.200 25.487 17.713 RESID 51 (C): H 8.660 8.660 8.550 0.110 RESID 52 (R): N 121.000 121.000 117.817 3.183 RESID 52 (R): HA 4.680 4.680 4.462 0.218 RESID 52 (R): CA 55.300 55.300 53.705 1.595 RESID 52 (R): CB 33.100 33.100 33.392 -0.292 RESID 52 (R): H 7.980 7.980 7.139 0.841 RESID 53 (F): N 120.300 120.300 122.464 -2.164 RESID 53 (F): HA 5.040 5.040 4.494 0.546 RESID 53 (F): CA 56.100 56.100 58.103 -2.003 RESID 53 (F): CB 38.200 38.200 39.109 -0.909 RESID 53 (F): H 8.400 8.400 8.354 0.046 RESID 54 (K): N 123.300 123.300 123.500 -0.200 RESID 54 (K): HA 4.260 4.260 4.255 0.005 RESID 54 (K): CA 57.500 57.500 56.398 1.101 RESID 54 (K): CB 34.200 34.200 33.135 1.065 RESID 54 (K): H 8.530 8.530 8.771 -0.241 RESID 55 (K): N 119.400 119.400 126.340 -6.940 RESID 55 (K): HA 4.110 4.110 4.080 0.030 RESID 55 (K): CA 56.500 56.500 56.858 -0.358 RESID 55 (K): CB 33.300 33.300 32.873 0.427 RESID 55 (K): H 8.440 8.440 8.705 -0.265 RESID 56 (A): N 126.700 126.700 128.925 -2.225 RESID 56 (A): HA 3.930 3.930 3.982 -0.052 RESID 56 (A): CA 52.900 52.900 53.721 -0.820 RESID 56 (A): CB 18.100 18.100 18.513 -0.413 RESID 56 (A): H 8.930 8.930 8.801 0.129 RESID 57 (G): N 109.300 109.300 111.344 -2.044 RESID 57 (G): CA 45.100 45.100 44.773 0.327 RESID 57 (G): H 8.460 8.460 8.458 0.002 RESID 58 (T): N 117.200 117.200 120.241 -3.041 RESID 58 (T): HA 4.260 4.260 4.409 -0.149 RESID 58 (T): CA 63.300 63.300 63.758 -0.458 RESID 58 (T): CB 69.600 69.600 69.315 0.285 RESID 58 (T): H 7.660 7.660 7.754 -0.094 RESID 59 (V): N 130.400 130.400 127.918 2.482 RESID 59 (V): HA 3.900 3.900 4.020 -0.120 RESID 59 (V): CA 64.400 64.400 62.597 1.802 RESID 59 (V): CB 31.900 31.900 32.228 -0.328 RESID 59 (V): H 9.190 9.190 8.849 0.341 RESID 60 (C): N 121.800 121.800 125.748 -3.948 RESID 60 (C): HA 5.050 5.050 4.610 0.440 RESID 60 (C): CA 54.400 54.400 57.982 -3.582 RESID 60 (C): CB 43.000 43.000 27.664 15.336 RESID 60 (C): H 9.130 9.130 8.245 0.885 RESID 61 (R): N 124.100 124.100 119.179 4.921 RESID 61 (R): HA 4.360 4.360 4.592 -0.232 RESID 61 (R): H 7.580 7.580 7.420 0.160 RESID 62 (I): N 126.200 126.200 116.956 9.244 RESID 62 (I): HA 4.090 4.090 4.637 -0.547 RESID 62 (I): CA 60.300 60.300 61.127 -0.827 RESID 62 (I): CB 38.700 38.700 41.074 -2.374 RESID 62 (I): H 8.490 8.490 8.463 0.027 RESID 63 (A): N 129.400 129.400 131.700 -2.300 RESID 63 (A): HA 4.310 4.310 4.268 0.042 RESID 63 (A): CA 51.900 51.900 54.276 -2.376 RESID 63 (A): CB 20.600 20.600 19.091 1.509 RESID 63 (A): H 8.100 8.100 8.775 -0.675 RESID 64 (R): N 120.500 120.500 118.628 1.872 RESID 64 (R): HA 4.290 4.290 4.508 -0.218 RESID 64 (R): CA 56.200 56.200 56.019 0.181 RESID 64 (R): CB 30.500 30.500 30.201 0.299 RESID 64 (R): H 8.140 8.140 8.653 -0.513 RESID 65 (G): N 110.500 110.500 109.223 1.277 RESID 65 (G): CA 45.100 45.100 44.489 0.612 RESID 65 (G): H 8.040 8.040 8.053 -0.013 RESID 66 (D): N 120.700 120.700 119.378 1.322 RESID 66 (D): HA 4.610 4.610 4.628 -0.018 RESID 66 (D): CA 53.300 53.300 53.958 -0.658 RESID 66 (D): CB 37.600 37.600 40.925 -3.325 RESID 66 (D): H 8.380 8.380 7.084 1.296 RESID 67 (W): N 120.100 120.100 122.515 -2.415 RESID 67 (W): HA 4.760 4.760 5.137 -0.377 RESID 67 (W): CA 57.200 57.200 58.110 -0.910 RESID 67 (W): CB 29.100 29.100 29.783 -0.683 RESID 67 (W): H 7.950 7.950 7.878 0.072 RESID 68 (N): N 118.400 118.400 117.751 0.649 RESID 68 (N): HA 4.790 4.790 4.951 -0.161 RESID 68 (N): CA 52.800 52.800 53.733 -0.933 RESID 68 (N): CB 39.300 39.300 40.309 -1.009 RESID 68 (N): H 8.180 8.180 8.633 -0.453 RESID 69 (D): N 118.500 118.500 118.938 -0.438 RESID 69 (D): HA 4.620 4.620 4.441 0.179 RESID 69 (D): CA 53.200 53.200 56.401 -3.201 RESID 69 (D): CB 38.000 38.000 41.251 -3.251 RESID 69 (D): H 8.130 8.130 8.440 -0.310 RESID 70 (D): N 120.500 120.500 120.447 0.053 RESID 70 (D): HA 5.100 5.100 5.277 -0.177 RESID 70 (D): CA 52.500 52.500 52.612 -0.112 RESID 70 (D): CB 42.600 42.600 42.652 -0.052 RESID 70 (D): H 8.140 8.140 8.027 0.113 RESID 71 (Y): N 118.900 118.900 123.896 -4.996 RESID 71 (Y): HA 5.210 5.210 5.078 0.132 RESID 71 (Y): CA 56.300 56.300 57.020 -0.720 RESID 71 (Y): CB 42.200 42.200 42.619 -0.419 RESID 71 (Y): H 8.450 8.450 8.456 -0.006 RESID 72 (C): N 119.800 119.800 123.303 -3.503 RESID 72 (C): HA 4.900 4.900 4.490 0.410 RESID 72 (C): CA 53.400 53.400 59.278 -5.878 RESID 72 (C): CB 37.200 37.200 29.039 8.161 RESID 72 (C): H 9.330 9.330 8.963 0.367 RESID 73 (T): N 112.700 112.700 115.251 -2.551 RESID 73 (T): HA 4.440 4.440 4.421 0.019 RESID 73 (T): CA 62.300 62.300 62.430 -0.130 RESID 73 (T): CB 71.300 71.300 70.464 0.836 RESID 73 (T): H 9.980 9.980 8.273 1.707 RESID 74 (G): N 111.500 111.500 111.749 -0.249 RESID 74 (G): CA 45.300 45.300 46.495 -1.195 RESID 74 (G): H 8.530 8.530 7.760 0.770 RESID 75 (K): N 115.800 115.800 117.974 -2.174 RESID 75 (K): HA 4.090 4.090 4.675 -0.585 RESID 75 (K): CA 55.100 55.100 55.674 -0.574 RESID 75 (K): CB 34.200 34.200 34.253 -0.053 RESID 75 (K): H 7.880 7.880 7.518 0.362 RESID 76 (S): N 111.000 111.000 111.947 -0.947 RESID 76 (S): HA 4.200 4.200 3.977 0.223 RESID 76 (S): CA 61.300 61.300 56.251 5.049 RESID 76 (S): CB 64.300 64.300 64.078 0.223 RESID 76 (S): H 6.510 6.510 6.718 -0.208 RESID 77 (S): N 117.300 117.300 116.466 0.834 RESID 77 (S): HA 4.210 4.210 4.340 -0.130 RESID 77 (S): CA 59.800 59.800 58.425 1.375 RESID 77 (S): CB 64.400 64.400 63.749 0.651 RESID 77 (S): H 9.070 9.070 8.472 0.598 RESID 78 (D): N 122.100 122.100 121.815 0.285 RESID 78 (D): HA 4.950 4.950 4.797 0.153 RESID 78 (D): CA 52.400 52.400 54.323 -1.923 RESID 78 (D): CB 40.800 40.800 44.175 -3.376 RESID 78 (D): H 8.340 8.340 7.655 0.685 RESID 79 (C): N 122.300 122.300 122.686 -0.386 RESID 79 (C): HA 5.320 5.320 4.798 0.522 RESID 79 (C): CA 52.000 52.000 56.142 -4.142 RESID 79 (C): CB 39.300 39.300 27.175 12.125 RESID 79 (C): H 9.010 9.010 8.782 0.228 RESID 80 (P): HA 4.420 4.420 4.518 -0.098 RESID 80 (P): CA 63.500 63.500 62.880 0.620 RESID 80 (P): CB 32.400 32.400 32.638 -0.238 RESID 81 (W): N 120.500 120.500 121.173 -0.673 RESID 81 (W): HA 4.550 4.550 4.595 -0.045 RESID 81 (W): CA 56.400 56.400 53.896 2.504 RESID 81 (W): CB 29.500 29.500 28.384 1.116 RESID 81 (W): H 8.400 8.400 8.371 0.029 RESID 82 (N): N 120.400 120.400 116.629 3.771 RESID 82 (N): HA 4.750 4.750 4.339 0.411 RESID 82 (N): CA 53.100 53.100 54.132 -1.032 RESID 82 (N): CB 39.000 39.000 36.670 2.329 RESID 82 (N): H 8.040 8.040 8.354 -0.314 N HA C CA CB H RESID 3 (P): ----- -0.307 ----- 0.238 -0.560 ----- RESID 4 (V): 1.809 -0.220 ----- 3.326 -0.685 0.399 RESID 5 (C): 5.774 0.140 ----- -5.733 ----- 0.635 RESID 6 (G): 2.218 ----- ----- ----- ----- -0.085 RESID 7 (N): 2.938 -0.045 ----- ----- ----- 0.112 RESID 8 (K): -4.109 -0.492 ----- -1.149 1.811 0.930 RESID 9 (I): 1.999 -0.261 ----- 0.256 ----- -0.039 RESID 10 (L): 10.474 -0.050 ----- 0.174 ----- 0.390 RESID 11 (E): 12.352 0.149 ----- ----- -2.185 0.143 RESID 12 (Q): -1.337 -0.119 ----- 2.523 2.947 0.172 RESID 13 (G): 3.647 ----- ----- ----- ----- 0.154 RESID 14 (E): -0.250 0.180 ----- ----- -0.805 0.118 RESID 15 (D): 3.114 0.254 ----- ----- ----- -0.035 RESID 16 (C): -2.491 -0.141 ----- -4.335 ----- -0.189 RESID 17 (D): -3.297 -0.377 ----- 2.704 ----- 0.300 RESID 18 (C): 1.157 0.421 ----- -4.068 17.173 0.498 RESID 19 (G): -2.048 ----- ----- ----- ----- -0.550 RESID 20 (S): 4.885 -0.006 ----- ----- -1.666 1.089 RESID 21 (P): ----- -0.154 ----- -1.912 ----- ----- RESID 22 (A): -2.732 -0.115 ----- 0.690 -0.567 0.202 RESID 23 (N): -3.958 0.053 ----- 0.636 0.739 -0.168 RESID 24 (C): -0.579 0.506 ----- ----- 17.366 -0.067 RESID 25 (Q): 1.798 0.331 ----- -0.591 1.641 0.825 RESID 26 (D): -0.548 0.026 ----- ----- 0.525 -0.286 RESID 27 (R): 1.990 0.180 ----- -1.359 -0.748 0.435 RESID 28 (C): -0.280 0.020 ----- -5.322 ----- -0.357 RESID 29 (C): -0.087 -0.063 ----- ----- ----- -0.169 RESID 30 (N): 6.340 -0.379 ----- ----- -4.355 0.599 RESID 31 (A): -0.483 -0.305 ----- -0.086 1.050 -0.268 RESID 32 (A): -5.789 0.165 ----- -0.390 0.466 0.140 RESID 33 (T): -6.318 0.091 ----- -1.192 0.669 0.153 RESID 34 (C): -5.336 -0.253 ----- ----- ----- 0.903 RESID 35 (K): -0.382 -0.082 ----- 0.293 ----- -0.421 RESID 36 (L): -2.850 ----- ----- ----- ----- -0.105 RESID 37 (T): -3.419 -0.439 ----- 0.484 ----- -0.056 RESID 38 (P): ----- 0.267 ----- 0.287 ----- ----- RESID 39 (G): -0.607 ----- ----- 0.257 ----- 0.409 RESID 40 (S): -0.479 -0.209 ----- 0.606 0.434 0.175 RESID 41 (Q): -3.340 -0.196 ----- -0.600 0.374 0.262 RESID 42 (C): -0.536 0.366 ----- -5.109 ----- 0.064 RESID 43 (N): -4.111 0.517 ----- -2.156 ----- 0.073 RESID 44 (Y): 3.712 0.413 ----- -1.573 1.259 0.149 RESID 45 (G): 0.395 ----- ----- -0.428 ----- -0.062 RESID 46 (E): 0.937 0.155 ----- -0.985 -0.630 0.577 RESID 47 (C): -4.231 0.485 ----- -2.581 14.504 1.179 RESID 48 (C): 3.177 0.807 ----- -6.625 18.885 -0.326 RESID 49 (D): 0.935 0.213 ----- -0.695 0.186 1.492 RESID 50 (Q): 2.367 0.001 ----- -0.022 -0.496 0.489 RESID 51 (C): -8.315 0.551 ----- ----- 17.713 0.110 RESID 52 (R): 3.183 0.218 ----- 1.595 -0.292 0.841 RESID 53 (F): -2.164 0.546 ----- -2.003 -0.909 0.046 RESID 54 (K): -0.200 0.005 ----- 1.101 1.065 -0.241 RESID 55 (K): -6.940 0.030 ----- -0.358 0.427 -0.265 RESID 56 (A): -2.225 -0.052 ----- -0.820 -0.413 0.129 RESID 57 (G): -2.044 ----- ----- 0.327 ----- 0.002 RESID 58 (T): -3.041 -0.149 ----- -0.458 0.285 -0.094 RESID 59 (V): 2.482 -0.120 ----- 1.802 -0.328 0.341 RESID 60 (C): -3.948 0.440 ----- -3.582 15.336 0.885 RESID 61 (R): 4.921 -0.232 ----- ----- ----- 0.160 RESID 62 (I): 9.244 -0.547 ----- -0.827 -2.374 0.027 RESID 63 (A): -2.300 0.042 ----- -2.376 1.509 -0.675 RESID 64 (R): 1.872 -0.218 ----- 0.181 0.299 -0.513 RESID 65 (G): 1.277 ----- ----- 0.612 ----- -0.013 RESID 66 (D): 1.322 -0.018 ----- -0.658 -3.325 1.296 RESID 67 (W): -2.415 -0.377 ----- -0.910 -0.683 0.072 RESID 68 (N): 0.649 -0.161 ----- -0.933 -1.009 -0.453 RESID 69 (D): -0.438 0.179 ----- -3.201 -3.251 -0.310 RESID 70 (D): 0.053 -0.177 ----- -0.112 -0.052 0.113 RESID 71 (Y): -4.996 0.132 ----- -0.720 -0.419 -0.006 RESID 72 (C): -3.503 0.410 ----- -5.878 8.161 0.367 RESID 73 (T): -2.551 0.019 ----- -0.130 0.836 1.707 RESID 74 (G): -0.249 ----- ----- -1.195 ----- 0.770 RESID 75 (K): -2.174 -0.585 ----- -0.574 -0.053 0.362 RESID 76 (S): -0.947 0.223 ----- 5.049 0.223 -0.208 RESID 77 (S): 0.834 -0.130 ----- 1.375 0.651 0.598 RESID 78 (D): 0.285 0.153 ----- -1.923 -3.376 0.685 RESID 79 (C): -0.386 0.522 ----- -4.142 12.125 0.228 RESID 80 (P): ----- -0.098 ----- 0.620 -0.238 ----- RESID 81 (W): -0.673 -0.045 ----- 2.504 1.116 0.029 RESID 82 (N): 3.771 0.411 ----- -1.032 2.329 -0.314 DATA CS_STAT_INFO N RMS: 3.702 ppm Count: 76 Average Difference: 0.095 +/- 3.726 ppm DATA CS_STAT_INFO HA RMS: 0.339 ppm Count: 88 Average Difference: -0.092 +/- 0.328 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.336 ppm Count: 65 Average Difference: 0.794 +/- 2.214 ppm DATA CS_STAT_INFO CB RMS: 6.128 ppm Count: 54 Average Difference: -2.087 +/- 5.816 ppm DATA CS_STAT_INFO HN RMS: 0.515 ppm Count: 76 Average Difference: -0.205 +/- 0.475 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.820 4.820 4.659 0.161 RESID 2 (P): CA 61.900 61.900 61.924 -0.024 RESID 3 (P): HA 4.110 4.110 4.462 -0.352 RESID 3 (P): CA 63.200 63.200 62.245 0.955 RESID 3 (P): CB 30.800 30.800 31.195 -0.395 RESID 4 (V): N 121.900 121.900 120.105 1.795 RESID 4 (V): HA 4.180 4.180 4.330 -0.150 RESID 4 (V): CA 62.700 62.700 59.754 2.946 RESID 4 (V): CB 31.800 31.800 32.608 -0.808 RESID 4 (V): H 8.200 8.200 7.667 0.533 RESID 5 (C): N 133.000 133.000 127.487 5.513 RESID 5 (C): HA 5.000 5.000 4.431 0.569 RESID 5 (C): CA 53.100 53.100 60.332 -7.232 RESID 5 (C): H 9.470 9.470 8.884 0.586 RESID 6 (G): N 121.200 121.200 117.156 4.044 RESID 6 (G): H 9.580 9.580 9.266 0.314 RESID 7 (N): N 120.500 120.500 117.612 2.888 RESID 7 (N): HA 4.730 4.730 4.779 -0.049 RESID 7 (N): H 8.270 8.270 7.997 0.273 RESID 8 (K): N 113.600 113.600 117.449 -3.849 RESID 8 (K): HA 3.380 3.380 3.973 -0.593 RESID 8 (K): CA 56.800 56.800 58.059 -1.259 RESID 8 (K): CB 33.000 33.000 31.254 1.746 RESID 8 (K): H 8.800 8.800 7.680 1.120 RESID 9 (I): N 119.200 119.200 119.170 0.030 RESID 9 (I): HA 4.240 4.240 4.237 0.003 RESID 9 (I): CA 59.700 59.700 59.890 -0.190 RESID 9 (I): H 7.500 7.500 7.564 -0.064 RESID 10 (L): N 135.300 135.300 126.439 8.861 RESID 10 (L): HA 4.510 4.510 4.669 -0.159 RESID 10 (L): CA 55.700 55.700 54.378 1.322 RESID 10 (L): H 9.270 9.270 8.759 0.511 RESID 11 (E): N 131.700 131.700 119.813 11.887 RESID 11 (E): HA 4.610 4.610 4.461 0.149 RESID 11 (E): CB 29.100 29.100 31.523 -2.423 RESID 11 (E): H 9.070 9.070 8.120 0.950 RESID 12 (Q): N 120.500 120.500 121.271 -0.771 RESID 12 (Q): HA 4.060 4.060 4.203 -0.143 RESID 12 (Q): CA 57.800 57.800 55.916 1.884 RESID 12 (Q): CB 29.700 29.700 27.261 2.439 RESID 12 (Q): H 8.420 8.420 8.083 0.337 RESID 13 (G): N 113.400 113.400 111.840 1.560 RESID 13 (G): H 8.840 8.840 8.866 -0.026 RESID 14 (E): N 119.900 119.900 117.206 2.694 RESID 14 (E): HA 4.640 4.640 4.319 0.321 RESID 14 (E): CB 29.800 29.800 30.282 -0.482 RESID 14 (E): H 8.180 8.180 8.216 -0.036 RESID 15 (D): N 119.300 119.300 116.269 3.031 RESID 15 (D): HA 4.790 4.790 4.568 0.222 RESID 15 (D): H 8.790 8.790 8.806 -0.016 RESID 16 (C): N 114.200 114.200 115.305 -1.105 RESID 16 (C): HA 4.400 4.400 4.483 -0.083 RESID 16 (C): CA 53.900 53.900 58.582 -4.682 RESID 16 (C): H 7.780 7.780 8.092 -0.312 RESID 17 (D): N 116.500 116.500 119.212 -2.712 RESID 17 (D): HA 4.610 4.610 5.083 -0.473 RESID 17 (D): CA 55.300 55.300 53.074 2.226 RESID 17 (D): H 8.240 8.240 8.021 0.219 RESID 18 (C): N 121.400 121.400 119.816 1.584 RESID 18 (C): HA 5.180 5.180 4.978 0.202 RESID 18 (C): CA 54.500 54.500 58.244 -3.744 RESID 18 (C): CB 47.900 47.900 30.741 17.159 RESID 18 (C): H 9.110 9.110 8.502 0.608 RESID 19 (G): N 109.200 109.200 110.056 -0.856 RESID 19 (G): H 8.350 8.350 8.661 -0.311 RESID 20 (S): N 117.000 117.000 114.312 2.688 RESID 20 (S): HA 4.790 4.790 4.770 0.020 RESID 20 (S): CB 62.800 62.800 64.755 -1.955 RESID 20 (S): H 8.630 8.630 7.776 0.854 RESID 21 (P): HA 4.120 4.120 4.248 -0.128 RESID 21 (P): CA 63.100 63.100 65.495 -2.395 RESID 22 (A): N 116.400 116.400 117.351 -0.951 RESID 22 (A): HA 4.190 4.190 4.310 -0.120 RESID 22 (A): CA 54.100 54.100 53.521 0.579 RESID 22 (A): CB 18.700 18.700 19.098 -0.398 RESID 22 (A): H 8.020 8.020 7.850 0.170 RESID 23 (N): N 113.600 113.600 117.392 -3.792 RESID 23 (N): HA 4.880 4.880 4.814 0.066 RESID 23 (N): CA 53.000 53.000 52.305 0.695 RESID 23 (N): CB 40.500 40.500 39.889 0.611 RESID 23 (N): H 7.620 7.620 8.058 -0.438 RESID 24 (C): N 121.000 121.000 121.897 -0.897 RESID 24 (C): HA 4.770 4.770 4.351 0.419 RESID 24 (C): CB 42.600 42.600 25.139 17.461 RESID 24 (C): H 7.790 7.790 8.047 -0.257 RESID 25 (Q): N 129.500 129.500 128.014 1.486 RESID 25 (Q): HA 4.610 4.610 4.336 0.274 RESID 25 (Q): CA 55.400 55.400 55.455 -0.054 RESID 25 (Q): CB 29.700 29.700 27.471 2.229 RESID 25 (Q): H 9.270 9.270 8.325 0.945 RESID 26 (D): N 119.600 119.600 121.123 -1.523 RESID 26 (D): HA 4.890 4.890 4.844 0.046 RESID 26 (D): CB 42.700 42.700 42.592 0.108 RESID 26 (D): H 7.670 7.670 7.829 -0.159 RESID 27 (R): N 125.100 125.100 122.409 2.691 RESID 27 (R): HA 4.230 4.230 4.128 0.102 RESID 27 (R): CA 57.600 57.600 58.323 -0.723 RESID 27 (R): CB 29.700 29.700 30.287 -0.587 RESID 27 (R): H 9.050 9.050 8.647 0.403 RESID 28 (C): N 115.300 115.300 114.878 0.422 RESID 28 (C): HA 4.740 4.740 4.619 0.121 RESID 28 (C): CA 52.600 52.600 57.742 -5.142 RESID 28 (C): H 7.880 7.880 8.148 -0.268 RESID 29 (C): N 118.400 118.400 118.681 -0.281 RESID 29 (C): HA 4.790 4.790 4.822 -0.032 RESID 29 (C): H 7.650 7.650 7.737 -0.087 RESID 30 (N): N 127.300 127.300 121.564 5.736 RESID 30 (N): HA 4.690 4.690 5.038 -0.348 RESID 30 (N): CB 37.600 37.600 42.007 -4.407 RESID 30 (N): H 9.040 9.040 8.600 0.440 RESID 31 (A): N 128.800 128.800 129.723 -0.923 RESID 31 (A): HA 4.310 4.310 4.667 -0.357 RESID 31 (A): CA 54.200 54.200 54.384 -0.184 RESID 31 (A): CB 19.700 19.700 18.865 0.835 RESID 31 (A): H 8.510 8.510 8.665 -0.155 RESID 32 (A): N 113.300 113.300 118.892 -5.592 RESID 32 (A): HA 4.220 4.220 4.047 0.173 RESID 32 (A): CA 53.700 53.700 53.972 -0.272 RESID 32 (A): CB 19.300 19.300 18.850 0.450 RESID 32 (A): H 8.150 8.150 8.241 -0.091 RESID 33 (T): N 104.100 104.100 109.741 -5.641 RESID 33 (T): HA 4.540 4.540 4.479 0.061 RESID 33 (T): CA 60.500 60.500 61.987 -1.487 RESID 33 (T): CB 70.900 70.900 70.129 0.771 RESID 33 (T): H 7.420 7.420 7.268 0.152 RESID 34 (C): N 115.600 115.600 119.613 -4.013 RESID 34 (C): HA 3.960 3.960 4.265 -0.305 RESID 34 (C): H 8.990 8.990 8.101 0.889 RESID 35 (K): N 115.000 115.000 114.956 0.044 RESID 35 (K): HA 4.850 4.850 5.010 -0.160 RESID 35 (K): CA 55.100 55.100 54.295 0.805 RESID 35 (K): H 7.310 7.310 7.726 -0.416 RESID 36 (L): N 119.000 119.000 120.495 -1.495 RESID 36 (L): H 8.630 8.630 8.738 -0.108 RESID 37 (T): N 113.100 113.100 114.142 -1.042 RESID 37 (T): HA 4.250 4.250 4.781 -0.531 RESID 37 (T): CA 59.700 59.700 58.904 0.796 RESID 37 (T): H 8.120 8.120 8.191 -0.071 RESID 38 (P): HA 4.380 4.380 4.268 0.112 RESID 38 (P): CA 64.700 64.700 64.269 0.431 RESID 39 (G): N 113.100 113.100 112.892 0.208 RESID 39 (G): CA 45.100 45.100 44.851 0.249 RESID 39 (G): H 8.820 8.820 8.475 0.345 RESID 40 (S): N 117.600 117.600 116.348 1.252 RESID 40 (S): HA 4.520 4.520 5.002 -0.482 RESID 40 (S): CA 59.000 59.000 57.016 1.984 RESID 40 (S): CB 63.700 63.700 65.249 -1.549 RESID 40 (S): H 8.200 8.200 7.858 0.342 RESID 41 (Q): N 120.700 120.700 121.268 -0.568 RESID 41 (Q): HA 4.070 4.070 4.222 -0.152 RESID 41 (Q): CA 55.100 55.100 56.385 -1.285 RESID 41 (Q): CB 30.100 30.100 30.553 -0.453 RESID 41 (Q): H 9.150 9.150 7.948 1.202 RESID 42 (C): N 113.300 113.300 118.758 -5.458 RESID 42 (C): HA 4.530 4.530 4.730 -0.200 RESID 42 (C): CA 53.600 53.600 58.456 -4.856 RESID 42 (C): H 7.630 7.630 7.243 0.387 RESID 43 (N): N 115.000 115.000 125.683 -10.683 RESID 43 (N): HA 4.880 4.880 4.805 0.075 RESID 43 (N): CA 53.000 53.000 53.164 -0.164 RESID 43 (N): H 8.840 8.840 8.956 -0.116 RESID 44 (Y): N 117.400 117.400 117.848 -0.448 RESID 44 (Y): HA 4.920 4.920 4.534 0.386 RESID 44 (Y): CA 56.100 56.100 58.008 -1.908 RESID 44 (Y): CB 41.000 41.000 39.384 1.616 RESID 44 (Y): H 7.780 7.780 7.565 0.215 RESID 45 (G): N 109.700 109.700 114.141 -4.441 RESID 45 (G): CA 44.300 44.300 44.950 -0.650 RESID 45 (G): H 8.130 8.130 8.064 0.066 RESID 46 (E): N 120.800 120.800 119.738 1.062 RESID 46 (E): HA 4.300 4.300 4.087 0.213 RESID 46 (E): CA 58.500 58.500 58.713 -0.213 RESID 46 (E): CB 29.300 29.300 29.902 -0.602 RESID 46 (E): H 9.240 9.240 8.577 0.663 RESID 47 (C): N 112.400 112.400 116.837 -4.437 RESID 47 (C): HA 4.860 4.860 4.373 0.487 RESID 47 (C): CA 57.100 57.100 59.997 -2.897 RESID 47 (C): CB 41.200 41.200 26.259 14.941 RESID 47 (C): H 8.540 8.540 7.458 1.082 RESID 48 (C): N 123.200 123.200 119.700 3.500 RESID 48 (C): HA 5.170 5.170 4.517 0.653 RESID 48 (C): CA 54.700 54.700 60.302 -5.602 RESID 48 (C): CB 45.700 45.700 26.955 18.745 RESID 48 (C): H 7.850 7.850 7.525 0.325 RESID 49 (D): N 127.700 127.700 121.068 6.632 RESID 49 (D): HA 4.930 4.930 4.636 0.294 RESID 49 (D): CA 53.500 53.500 54.487 -0.987 RESID 49 (D): CB 42.400 42.400 42.662 -0.262 RESID 49 (D): H 9.700 9.700 8.152 1.548 RESID 50 (Q): N 126.800 126.800 122.894 3.906 RESID 50 (Q): HA 3.950 3.950 3.970 -0.020 RESID 50 (Q): CA 56.800 56.800 56.884 -0.084 RESID 50 (Q): CB 26.500 26.500 26.349 0.151 RESID 50 (Q): H 9.500 9.500 9.105 0.395 RESID 51 (C): N 105.800 105.800 112.798 -6.998 RESID 51 (C): HA 4.640 4.640 4.330 0.310 RESID 51 (C): CB 43.200 43.200 25.284 17.916 RESID 51 (C): H 8.660 8.660 8.589 0.071 RESID 52 (R): N 121.000 121.000 117.556 3.444 RESID 52 (R): HA 4.680 4.680 4.450 0.230 RESID 52 (R): CA 55.300 55.300 54.071 1.229 RESID 52 (R): CB 33.100 33.100 34.105 -1.006 RESID 52 (R): H 7.980 7.980 7.381 0.599 RESID 53 (F): N 120.300 120.300 120.918 -0.618 RESID 53 (F): HA 5.040 5.040 4.471 0.569 RESID 53 (F): CA 56.100 56.100 57.434 -1.334 RESID 53 (F): CB 38.200 38.200 38.975 -0.775 RESID 53 (F): H 8.400 8.400 8.307 0.093 RESID 54 (K): N 123.300 123.300 125.466 -2.166 RESID 54 (K): HA 4.260 4.260 4.125 0.135 RESID 54 (K): CA 57.500 57.500 56.582 0.918 RESID 54 (K): CB 34.200 34.200 32.175 2.025 RESID 54 (K): H 8.530 8.530 8.745 -0.215 RESID 55 (K): N 119.400 119.400 125.000 -5.600 RESID 55 (K): HA 4.110 4.110 4.004 0.106 RESID 55 (K): CA 56.500 56.500 56.958 -0.458 RESID 55 (K): CB 33.300 33.300 33.064 0.236 RESID 55 (K): H 8.440 8.440 8.143 0.297 RESID 56 (A): N 126.700 126.700 127.877 -1.177 RESID 56 (A): HA 3.930 3.930 4.062 -0.132 RESID 56 (A): CA 52.900 52.900 53.673 -0.773 RESID 56 (A): CB 18.100 18.100 18.097 0.003 RESID 56 (A): H 8.930 8.930 8.566 0.364 RESID 57 (G): N 109.300 109.300 112.058 -2.758 RESID 57 (G): CA 45.100 45.100 44.822 0.278 RESID 57 (G): H 8.460 8.460 8.445 0.015 RESID 58 (T): N 117.200 117.200 119.746 -2.546 RESID 58 (T): HA 4.260 4.260 4.423 -0.163 RESID 58 (T): CA 63.300 63.300 63.258 0.042 RESID 58 (T): CB 69.600 69.600 69.250 0.350 RESID 58 (T): H 7.660 7.660 7.761 -0.101 RESID 59 (V): N 130.400 130.400 127.301 3.099 RESID 59 (V): HA 3.900 3.900 3.790 0.110 RESID 59 (V): CA 64.400 64.400 62.694 1.706 RESID 59 (V): CB 31.900 31.900 31.924 -0.024 RESID 59 (V): H 9.190 9.190 8.707 0.483 RESID 60 (C): N 121.800 121.800 126.802 -5.002 RESID 60 (C): HA 5.050 5.050 4.607 0.443 RESID 60 (C): CA 54.400 54.400 58.640 -4.240 RESID 60 (C): CB 43.000 43.000 27.725 15.275 RESID 60 (C): H 9.130 9.130 8.288 0.842 RESID 61 (R): N 124.100 124.100 116.993 7.107 RESID 61 (R): HA 4.360 4.360 4.590 -0.230 RESID 61 (R): H 7.580 7.580 7.315 0.265 RESID 62 (I): N 126.200 126.200 116.944 9.256 RESID 62 (I): HA 4.090 4.090 4.517 -0.427 RESID 62 (I): CA 60.300 60.300 60.675 -0.375 RESID 62 (I): CB 38.700 38.700 41.021 -2.321 RESID 62 (I): H 8.490 8.490 8.450 0.040 RESID 63 (A): N 129.400 129.400 132.692 -3.292 RESID 63 (A): HA 4.310 4.310 4.236 0.074 RESID 63 (A): CA 51.900 51.900 55.052 -3.152 RESID 63 (A): CB 20.600 20.600 19.451 1.149 RESID 63 (A): H 8.100 8.100 8.971 -0.871 RESID 64 (R): N 120.500 120.500 117.839 2.661 RESID 64 (R): HA 4.290 4.290 4.388 -0.098 RESID 64 (R): CA 56.200 56.200 56.264 -0.064 RESID 64 (R): CB 30.500 30.500 30.609 -0.109 RESID 64 (R): H 8.140 8.140 8.610 -0.470 RESID 65 (G): N 110.500 110.500 109.925 0.575 RESID 65 (G): CA 45.100 45.100 45.157 -0.058 RESID 65 (G): H 8.040 8.040 7.897 0.143 RESID 66 (D): N 120.700 120.700 120.169 0.531 RESID 66 (D): HA 4.610 4.610 4.711 -0.101 RESID 66 (D): CA 53.300 53.300 53.129 0.171 RESID 66 (D): CB 37.600 37.600 40.369 -2.769 RESID 66 (D): H 8.380 8.380 6.895 1.485 RESID 67 (W): N 120.100 120.100 123.527 -3.427 RESID 67 (W): HA 4.760 4.760 4.913 -0.153 RESID 67 (W): CA 57.200 57.200 57.994 -0.794 RESID 67 (W): CB 29.100 29.100 29.494 -0.394 RESID 67 (W): H 7.950 7.950 7.840 0.110 RESID 68 (N): N 118.400 118.400 118.296 0.104 RESID 68 (N): HA 4.790 4.790 4.979 -0.189 RESID 68 (N): CA 52.800 52.800 53.544 -0.744 RESID 68 (N): CB 39.300 39.300 40.368 -1.068 RESID 68 (N): H 8.180 8.180 8.677 -0.497 RESID 69 (D): N 118.500 118.500 118.781 -0.281 RESID 69 (D): HA 4.620 4.620 4.426 0.194 RESID 69 (D): CA 53.200 53.200 56.184 -2.984 RESID 69 (D): CB 38.000 38.000 41.196 -3.196 RESID 69 (D): H 8.130 8.130 8.552 -0.422 RESID 70 (D): N 120.500 120.500 121.241 -0.741 RESID 70 (D): HA 5.100 5.100 4.773 0.327 RESID 70 (D): CA 52.500 52.500 54.086 -1.586 RESID 70 (D): CB 42.600 42.600 41.886 0.714 RESID 70 (D): H 8.140 8.140 8.296 -0.156 RESID 71 (Y): N 118.900 118.900 124.343 -5.443 RESID 71 (Y): HA 5.210 5.210 4.920 0.290 RESID 71 (Y): CA 56.300 56.300 57.119 -0.819 RESID 71 (Y): CB 42.200 42.200 42.744 -0.544 RESID 71 (Y): H 8.450 8.450 8.467 -0.017 RESID 72 (C): N 119.800 119.800 122.589 -2.789 RESID 72 (C): HA 4.900 4.900 4.478 0.422 RESID 72 (C): CA 53.400 53.400 59.307 -5.907 RESID 72 (C): CB 37.200 37.200 29.217 7.983 RESID 72 (C): H 9.330 9.330 8.567 0.763 RESID 73 (T): N 112.700 112.700 114.928 -2.228 RESID 73 (T): HA 4.440 4.440 4.408 0.032 RESID 73 (T): CA 62.300 62.300 60.547 1.753 RESID 73 (T): CB 71.300 71.300 68.986 2.314 RESID 73 (T): H 9.980 9.980 8.768 1.212 RESID 74 (G): N 111.500 111.500 110.651 0.849 RESID 74 (G): CA 45.300 45.300 46.615 -1.315 RESID 74 (G): H 8.530 8.530 7.656 0.874 RESID 75 (K): N 115.800 115.800 116.816 -1.016 RESID 75 (K): HA 4.090 4.090 4.530 -0.440 RESID 75 (K): CA 55.100 55.100 55.582 -0.482 RESID 75 (K): CB 34.200 34.200 34.108 0.092 RESID 75 (K): H 7.880 7.880 7.594 0.286 RESID 76 (S): N 111.000 111.000 112.411 -1.411 RESID 76 (S): HA 4.200 4.200 3.541 0.659 RESID 76 (S): CA 61.300 61.300 56.921 4.379 RESID 76 (S): CB 64.300 64.300 65.675 -1.375 RESID 76 (S): H 6.510 6.510 6.977 -0.467 RESID 77 (S): N 117.300 117.300 115.630 1.670 RESID 77 (S): HA 4.210 4.210 4.534 -0.324 RESID 77 (S): CA 59.800 59.800 58.661 1.139 RESID 77 (S): CB 64.400 64.400 63.666 0.734 RESID 77 (S): H 9.070 9.070 8.378 0.692 RESID 78 (D): N 122.100 122.100 119.070 3.030 RESID 78 (D): HA 4.950 4.950 4.605 0.345 RESID 78 (D): CA 52.400 52.400 52.461 -0.061 RESID 78 (D): CB 40.800 40.800 43.158 -2.358 RESID 78 (D): H 8.340 8.340 7.545 0.795 RESID 79 (C): N 122.300 122.300 120.960 1.340 RESID 79 (C): HA 5.320 5.320 4.672 0.648 RESID 79 (C): CA 52.000 52.000 55.684 -3.684 RESID 79 (C): CB 39.300 39.300 27.775 11.525 RESID 79 (C): H 9.010 9.010 8.553 0.457 RESID 80 (P): HA 4.420 4.420 4.114 0.306 RESID 80 (P): CA 63.500 63.500 62.955 0.545 RESID 80 (P): CB 32.400 32.400 32.373 0.027 RESID 81 (W): N 120.500 120.500 122.656 -2.156 RESID 81 (W): HA 4.550 4.550 4.223 0.327 RESID 81 (W): CA 56.400 56.400 58.381 -1.981 RESID 81 (W): CB 29.500 29.500 28.550 0.950 RESID 81 (W): H 8.400 8.400 7.500 0.900 RESID 82 (N): N 120.400 120.400 114.032 6.368 RESID 82 (N): HA 4.750 4.750 4.499 0.251 RESID 82 (N): CA 53.100 53.100 53.711 -0.611 RESID 82 (N): CB 39.000 39.000 37.388 1.613 RESID 82 (N): H 8.040 8.040 8.281 -0.241 N HA C CA CB H RESID 3 (P): ----- -0.352 ----- 0.955 -0.395 ----- RESID 4 (V): 1.795 -0.150 ----- 2.946 -0.808 0.533 RESID 5 (C): 5.513 0.569 ----- -7.232 ----- 0.586 RESID 6 (G): 4.044 ----- ----- ----- ----- 0.314 RESID 7 (N): 2.888 -0.049 ----- ----- ----- 0.273 RESID 8 (K): -3.849 -0.593 ----- -1.259 1.746 1.120 RESID 9 (I): 0.030 0.003 ----- -0.190 ----- -0.064 RESID 10 (L): 8.861 -0.159 ----- 1.322 ----- 0.511 RESID 11 (E): 11.887 0.149 ----- ----- -2.423 0.950 RESID 12 (Q): -0.771 -0.143 ----- 1.884 2.439 0.337 RESID 13 (G): 1.560 ----- ----- ----- ----- -0.026 RESID 14 (E): 2.694 0.321 ----- ----- -0.482 -0.036 RESID 15 (D): 3.031 0.222 ----- ----- ----- -0.016 RESID 16 (C): -1.105 -0.083 ----- -4.682 ----- -0.312 RESID 17 (D): -2.712 -0.473 ----- 2.226 ----- 0.219 RESID 18 (C): 1.584 0.202 ----- -3.744 17.159 0.608 RESID 19 (G): -0.856 ----- ----- ----- ----- -0.311 RESID 20 (S): 2.688 0.020 ----- ----- -1.955 0.854 RESID 21 (P): ----- -0.128 ----- -2.395 ----- ----- RESID 22 (A): -0.951 -0.120 ----- 0.579 -0.398 0.170 RESID 23 (N): -3.792 0.066 ----- 0.695 0.611 -0.438 RESID 24 (C): -0.897 0.419 ----- ----- 17.461 -0.257 RESID 25 (Q): 1.486 0.274 ----- -0.054 2.229 0.945 RESID 26 (D): -1.523 0.046 ----- ----- 0.108 -0.159 RESID 27 (R): 2.691 0.102 ----- -0.723 -0.587 0.403 RESID 28 (C): 0.422 0.121 ----- -5.142 ----- -0.268 RESID 29 (C): -0.281 -0.032 ----- ----- ----- -0.087 RESID 30 (N): 5.736 -0.348 ----- ----- -4.407 0.440 RESID 31 (A): -0.923 -0.357 ----- -0.184 0.835 -0.155 RESID 32 (A): -5.592 0.173 ----- -0.272 0.450 -0.091 RESID 33 (T): -5.641 0.061 ----- -1.487 0.771 0.152 RESID 34 (C): -4.013 -0.305 ----- ----- ----- 0.889 RESID 35 (K): 0.044 -0.160 ----- 0.805 ----- -0.416 RESID 36 (L): -1.495 ----- ----- ----- ----- -0.108 RESID 37 (T): -1.042 -0.531 ----- 0.796 ----- -0.071 RESID 38 (P): ----- 0.112 ----- 0.431 ----- ----- RESID 39 (G): 0.208 ----- ----- 0.249 ----- 0.345 RESID 40 (S): 1.252 -0.482 ----- 1.984 -1.549 0.342 RESID 41 (Q): -0.568 -0.152 ----- -1.285 -0.453 1.202 RESID 42 (C): -5.458 -0.200 ----- -4.856 ----- 0.387 RESID 43 (N): -10.683 0.075 ----- -0.164 ----- -0.116 RESID 44 (Y): -0.448 0.386 ----- -1.908 1.616 0.215 RESID 45 (G): -4.441 ----- ----- -0.650 ----- 0.066 RESID 46 (E): 1.062 0.213 ----- -0.213 -0.602 0.663 RESID 47 (C): -4.437 0.487 ----- -2.897 14.941 1.082 RESID 48 (C): 3.500 0.653 ----- -5.602 18.745 0.325 RESID 49 (D): 6.632 0.294 ----- -0.987 -0.262 1.548 RESID 50 (Q): 3.906 -0.020 ----- -0.084 0.151 0.395 RESID 51 (C): -6.998 0.310 ----- ----- 17.916 0.071 RESID 52 (R): 3.444 0.230 ----- 1.229 -1.006 0.599 RESID 53 (F): -0.618 0.569 ----- -1.334 -0.775 0.093 RESID 54 (K): -2.166 0.135 ----- 0.918 2.025 -0.215 RESID 55 (K): -5.600 0.106 ----- -0.458 0.236 0.297 RESID 56 (A): -1.177 -0.132 ----- -0.773 0.003 0.364 RESID 57 (G): -2.758 ----- ----- 0.278 ----- 0.015 RESID 58 (T): -2.546 -0.163 ----- 0.042 0.350 -0.101 RESID 59 (V): 3.099 0.110 ----- 1.706 -0.024 0.483 RESID 60 (C): -5.002 0.443 ----- -4.240 15.275 0.842 RESID 61 (R): 7.107 -0.230 ----- ----- ----- 0.265 RESID 62 (I): 9.256 -0.427 ----- -0.375 -2.321 0.040 RESID 63 (A): -3.292 0.074 ----- -3.152 1.149 -0.871 RESID 64 (R): 2.661 -0.098 ----- -0.064 -0.109 -0.470 RESID 65 (G): 0.575 ----- ----- -0.058 ----- 0.143 RESID 66 (D): 0.531 -0.101 ----- 0.171 -2.769 1.485 RESID 67 (W): -3.427 -0.153 ----- -0.794 -0.394 0.110 RESID 68 (N): 0.104 -0.189 ----- -0.744 -1.068 -0.497 RESID 69 (D): -0.281 0.194 ----- -2.984 -3.196 -0.422 RESID 70 (D): -0.741 0.327 ----- -1.586 0.714 -0.156 RESID 71 (Y): -5.443 0.290 ----- -0.819 -0.544 -0.017 RESID 72 (C): -2.789 0.422 ----- -5.907 7.983 0.763 RESID 73 (T): -2.228 0.032 ----- 1.753 2.314 1.212 RESID 74 (G): 0.849 ----- ----- -1.315 ----- 0.874 RESID 75 (K): -1.016 -0.440 ----- -0.482 0.092 0.286 RESID 76 (S): -1.411 0.659 ----- 4.379 -1.375 -0.467 RESID 77 (S): 1.670 -0.324 ----- 1.139 0.734 0.692 RESID 78 (D): 3.030 0.345 ----- -0.061 -2.358 0.795 RESID 79 (C): 1.340 0.648 ----- -3.684 11.525 0.457 RESID 80 (P): ----- 0.306 ----- 0.545 0.027 ----- RESID 81 (W): -2.156 0.327 ----- -1.981 0.950 0.900 RESID 82 (N): 6.368 0.251 ----- -0.611 1.613 -0.241 DATA CS_STAT_INFO N RMS: 3.896 ppm Count: 76 Average Difference: -0.032 +/- 3.922 ppm DATA CS_STAT_INFO HA RMS: 0.350 ppm Count: 88 Average Difference: -0.106 +/- 0.335 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.317 ppm Count: 65 Average Difference: 0.776 +/- 2.200 ppm DATA CS_STAT_INFO CB RMS: 6.126 ppm Count: 54 Average Difference: -2.072 +/- 5.819 ppm DATA CS_STAT_INFO HN RMS: 0.564 ppm Count: 76 Average Difference: -0.267 +/- 0.500 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.820 4.820 4.490 0.330 RESID 2 (P): CA 61.900 61.900 64.649 -2.749 RESID 3 (P): HA 4.110 4.110 4.434 -0.324 RESID 3 (P): CA 63.200 63.200 62.138 1.062 RESID 3 (P): CB 30.800 30.800 31.047 -0.247 RESID 4 (V): N 121.900 121.900 119.480 2.420 RESID 4 (V): HA 4.180 4.180 4.543 -0.363 RESID 4 (V): CA 62.700 62.700 60.052 2.648 RESID 4 (V): CB 31.800 31.800 32.298 -0.498 RESID 4 (V): H 8.200 8.200 7.624 0.576 RESID 5 (C): N 133.000 133.000 127.996 5.004 RESID 5 (C): HA 5.000 5.000 4.583 0.417 RESID 5 (C): CA 53.100 53.100 59.597 -6.497 RESID 5 (C): H 9.470 9.470 9.545 -0.075 RESID 6 (G): N 121.200 121.200 117.665 3.535 RESID 6 (G): H 9.580 9.580 9.493 0.087 RESID 7 (N): N 120.500 120.500 117.732 2.768 RESID 7 (N): HA 4.730 4.730 4.812 -0.082 RESID 7 (N): H 8.270 8.270 7.972 0.298 RESID 8 (K): N 113.600 113.600 116.678 -3.078 RESID 8 (K): HA 3.380 3.380 3.925 -0.545 RESID 8 (K): CA 56.800 56.800 58.247 -1.447 RESID 8 (K): CB 33.000 33.000 31.442 1.558 RESID 8 (K): H 8.800 8.800 7.861 0.939 RESID 9 (I): N 119.200 119.200 117.558 1.642 RESID 9 (I): HA 4.240 4.240 4.473 -0.233 RESID 9 (I): CA 59.700 59.700 59.512 0.188 RESID 9 (I): H 7.500 7.500 7.654 -0.154 RESID 10 (L): N 135.300 135.300 123.978 11.322 RESID 10 (L): HA 4.510 4.510 4.568 -0.058 RESID 10 (L): CA 55.700 55.700 55.294 0.406 RESID 10 (L): H 9.270 9.270 8.792 0.478 RESID 11 (E): N 131.700 131.700 121.126 10.574 RESID 11 (E): HA 4.610 4.610 4.526 0.085 RESID 11 (E): CB 29.100 29.100 31.879 -2.779 RESID 11 (E): H 9.070 9.070 8.989 0.081 RESID 12 (Q): N 120.500 120.500 121.446 -0.946 RESID 12 (Q): HA 4.060 4.060 4.184 -0.124 RESID 12 (Q): CA 57.800 57.800 55.799 2.001 RESID 12 (Q): CB 29.700 29.700 27.201 2.498 RESID 12 (Q): H 8.420 8.420 7.896 0.524 RESID 13 (G): N 113.400 113.400 110.473 2.927 RESID 13 (G): H 8.840 8.840 8.655 0.185 RESID 14 (E): N 119.900 119.900 118.264 1.636 RESID 14 (E): HA 4.640 4.640 4.305 0.335 RESID 14 (E): CB 29.800 29.800 30.742 -0.942 RESID 14 (E): H 8.180 8.180 8.143 0.037 RESID 15 (D): N 119.300 119.300 117.705 1.595 RESID 15 (D): HA 4.790 4.790 4.442 0.348 RESID 15 (D): H 8.790 8.790 8.823 -0.033 RESID 16 (C): N 114.200 114.200 115.315 -1.115 RESID 16 (C): HA 4.400 4.400 4.472 -0.072 RESID 16 (C): CA 53.900 53.900 58.152 -4.252 RESID 16 (C): H 7.780 7.780 8.041 -0.261 RESID 17 (D): N 116.500 116.500 119.044 -2.544 RESID 17 (D): HA 4.610 4.610 5.030 -0.420 RESID 17 (D): CA 55.300 55.300 52.653 2.647 RESID 17 (D): H 8.240 8.240 8.041 0.199 RESID 18 (C): N 121.400 121.400 119.648 1.752 RESID 18 (C): HA 5.180 5.180 4.853 0.327 RESID 18 (C): CA 54.500 54.500 57.873 -3.373 RESID 18 (C): CB 47.900 47.900 30.942 16.958 RESID 18 (C): H 9.110 9.110 8.495 0.615 RESID 19 (G): N 109.200 109.200 110.302 -1.102 RESID 19 (G): H 8.350 8.350 8.691 -0.341 RESID 20 (S): N 117.000 117.000 114.518 2.482 RESID 20 (S): HA 4.790 4.790 4.759 0.031 RESID 20 (S): CB 62.800 62.800 64.853 -2.053 RESID 20 (S): H 8.630 8.630 7.643 0.987 RESID 21 (P): HA 4.120 4.120 4.223 -0.103 RESID 21 (P): CA 63.100 63.100 65.578 -2.478 RESID 22 (A): N 116.400 116.400 117.232 -0.832 RESID 22 (A): HA 4.190 4.190 4.320 -0.130 RESID 22 (A): CA 54.100 54.100 53.464 0.636 RESID 22 (A): CB 18.700 18.700 19.119 -0.419 RESID 22 (A): H 8.020 8.020 7.849 0.171 RESID 23 (N): N 113.600 113.600 117.347 -3.747 RESID 23 (N): HA 4.880 4.880 4.817 0.063 RESID 23 (N): CA 53.000 53.000 52.376 0.624 RESID 23 (N): CB 40.500 40.500 39.968 0.532 RESID 23 (N): H 7.620 7.620 8.064 -0.444 RESID 24 (C): N 121.000 121.000 121.981 -0.981 RESID 24 (C): HA 4.770 4.770 4.365 0.405 RESID 24 (C): CB 42.600 42.600 25.121 17.479 RESID 24 (C): H 7.790 7.790 8.064 -0.274 RESID 25 (Q): N 129.500 129.500 127.945 1.555 RESID 25 (Q): HA 4.610 4.610 4.337 0.273 RESID 25 (Q): CA 55.400 55.400 55.432 -0.032 RESID 25 (Q): CB 29.700 29.700 27.439 2.261 RESID 25 (Q): H 9.270 9.270 8.309 0.961 RESID 26 (D): N 119.600 119.600 121.291 -1.691 RESID 26 (D): HA 4.890 4.890 4.843 0.047 RESID 26 (D): CB 42.700 42.700 42.240 0.460 RESID 26 (D): H 7.670 7.670 7.877 -0.207 RESID 27 (R): N 125.100 125.100 123.263 1.837 RESID 27 (R): HA 4.230 4.230 4.081 0.149 RESID 27 (R): CA 57.600 57.600 58.832 -1.232 RESID 27 (R): CB 29.700 29.700 30.299 -0.599 RESID 27 (R): H 9.050 9.050 8.691 0.359 RESID 28 (C): N 115.300 115.300 114.701 0.599 RESID 28 (C): HA 4.740 4.740 4.840 -0.100 RESID 28 (C): CA 52.600 52.600 57.802 -5.202 RESID 28 (C): H 7.880 7.880 8.279 -0.399 RESID 29 (C): N 118.400 118.400 118.712 -0.312 RESID 29 (C): HA 4.790 4.790 4.869 -0.079 RESID 29 (C): H 7.650 7.650 7.714 -0.064 RESID 30 (N): N 127.300 127.300 121.652 5.648 RESID 30 (N): HA 4.690 4.690 5.033 -0.343 RESID 30 (N): CB 37.600 37.600 41.862 -4.262 RESID 30 (N): H 9.040 9.040 8.353 0.687 RESID 31 (A): N 128.800 128.800 129.865 -1.065 RESID 31 (A): HA 4.310 4.310 4.673 -0.363 RESID 31 (A): CA 54.200 54.200 54.341 -0.141 RESID 31 (A): CB 19.700 19.700 18.849 0.851 RESID 31 (A): H 8.510 8.510 8.681 -0.171 RESID 32 (A): N 113.300 113.300 118.835 -5.535 RESID 32 (A): HA 4.220 4.220 4.023 0.197 RESID 32 (A): CA 53.700 53.700 54.177 -0.477 RESID 32 (A): CB 19.300 19.300 18.734 0.566 RESID 32 (A): H 8.150 8.150 7.978 0.172 RESID 33 (T): N 104.100 104.100 110.358 -6.258 RESID 33 (T): HA 4.540 4.540 4.443 0.097 RESID 33 (T): CA 60.500 60.500 61.721 -1.221 RESID 33 (T): CB 70.900 70.900 70.159 0.741 RESID 33 (T): H 7.420 7.420 7.316 0.104 RESID 34 (C): N 115.600 115.600 120.502 -4.902 RESID 34 (C): HA 3.960 3.960 4.183 -0.223 RESID 34 (C): H 8.990 8.990 8.234 0.756 RESID 35 (K): N 115.000 115.000 114.938 0.062 RESID 35 (K): HA 4.850 4.850 4.976 -0.126 RESID 35 (K): CA 55.100 55.100 54.228 0.872 RESID 35 (K): H 7.310 7.310 7.712 -0.402 RESID 36 (L): N 119.000 119.000 121.558 -2.558 RESID 36 (L): H 8.630 8.630 8.722 -0.092 RESID 37 (T): N 113.100 113.100 115.801 -2.701 RESID 37 (T): HA 4.250 4.250 4.653 -0.403 RESID 37 (T): CA 59.700 59.700 59.453 0.247 RESID 37 (T): H 8.120 8.120 8.193 -0.073 RESID 38 (P): HA 4.380 4.380 4.223 0.157 RESID 38 (P): CA 64.700 64.700 64.242 0.458 RESID 39 (G): N 113.100 113.100 112.874 0.226 RESID 39 (G): CA 45.100 45.100 44.705 0.395 RESID 39 (G): H 8.820 8.820 8.718 0.102 RESID 40 (S): N 117.600 117.600 116.509 1.091 RESID 40 (S): HA 4.520 4.520 4.911 -0.391 RESID 40 (S): CA 59.000 59.000 56.975 2.025 RESID 40 (S): CB 63.700 63.700 64.638 -0.938 RESID 40 (S): H 8.200 8.200 7.775 0.425 RESID 41 (Q): N 120.700 120.700 122.967 -2.267 RESID 41 (Q): HA 4.070 4.070 4.218 -0.148 RESID 41 (Q): CA 55.100 55.100 56.289 -1.189 RESID 41 (Q): CB 30.100 30.100 30.490 -0.390 RESID 41 (Q): H 9.150 9.150 8.399 0.751 RESID 42 (C): N 113.300 113.300 119.717 -6.417 RESID 42 (C): HA 4.530 4.530 4.538 -0.008 RESID 42 (C): CA 53.600 53.600 57.601 -4.001 RESID 42 (C): H 7.630 7.630 7.282 0.348 RESID 43 (N): N 115.000 115.000 125.858 -10.858 RESID 43 (N): HA 4.880 4.880 4.665 0.215 RESID 43 (N): CA 53.000 53.000 53.891 -0.891 RESID 43 (N): H 8.840 8.840 8.955 -0.115 RESID 44 (Y): N 117.400 117.400 116.368 1.032 RESID 44 (Y): HA 4.920 4.920 4.654 0.266 RESID 44 (Y): CA 56.100 56.100 57.959 -1.859 RESID 44 (Y): CB 41.000 41.000 39.429 1.571 RESID 44 (Y): H 7.780 7.780 7.473 0.307 RESID 45 (G): N 109.700 109.700 112.607 -2.907 RESID 45 (G): CA 44.300 44.300 44.971 -0.671 RESID 45 (G): H 8.130 8.130 8.179 -0.049 RESID 46 (E): N 120.800 120.800 120.537 0.263 RESID 46 (E): HA 4.300 4.300 4.154 0.146 RESID 46 (E): CA 58.500 58.500 58.573 -0.073 RESID 46 (E): CB 29.300 29.300 29.713 -0.413 RESID 46 (E): H 9.240 9.240 8.596 0.644 RESID 47 (C): N 112.400 112.400 116.951 -4.551 RESID 47 (C): HA 4.860 4.860 4.284 0.576 RESID 47 (C): CA 57.100 57.100 59.548 -2.448 RESID 47 (C): CB 41.200 41.200 26.121 15.079 RESID 47 (C): H 8.540 8.540 7.496 1.044 RESID 48 (C): N 123.200 123.200 119.417 3.783 RESID 48 (C): HA 5.170 5.170 4.613 0.557 RESID 48 (C): CA 54.700 54.700 59.886 -5.186 RESID 48 (C): CB 45.700 45.700 27.249 18.451 RESID 48 (C): H 7.850 7.850 7.659 0.191 RESID 49 (D): N 127.700 127.700 121.153 6.547 RESID 49 (D): HA 4.930 4.930 4.592 0.338 RESID 49 (D): CA 53.500 53.500 54.786 -1.286 RESID 49 (D): CB 42.400 42.400 42.691 -0.291 RESID 49 (D): H 9.700 9.700 8.395 1.305 RESID 50 (Q): N 126.800 126.800 122.516 4.284 RESID 50 (Q): HA 3.950 3.950 3.975 -0.025 RESID 50 (Q): CA 56.800 56.800 56.852 -0.053 RESID 50 (Q): CB 26.500 26.500 26.127 0.373 RESID 50 (Q): H 9.500 9.500 9.190 0.310 RESID 51 (C): N 105.800 105.800 112.060 -6.260 RESID 51 (C): HA 4.640 4.640 4.293 0.347 RESID 51 (C): CB 43.200 43.200 25.825 17.375 RESID 51 (C): H 8.660 8.660 8.533 0.127 RESID 52 (R): N 121.000 121.000 118.062 2.938 RESID 52 (R): HA 4.680 4.680 4.428 0.252 RESID 52 (R): CA 55.300 55.300 53.966 1.334 RESID 52 (R): CB 33.100 33.100 33.977 -0.877 RESID 52 (R): H 7.980 7.980 7.306 0.674 RESID 53 (F): N 120.300 120.300 120.904 -0.604 RESID 53 (F): HA 5.040 5.040 4.540 0.500 RESID 53 (F): CA 56.100 56.100 57.350 -1.250 RESID 53 (F): CB 38.200 38.200 39.229 -1.029 RESID 53 (F): H 8.400 8.400 8.415 -0.015 RESID 54 (K): N 123.300 123.300 124.687 -1.387 RESID 54 (K): HA 4.260 4.260 4.224 0.036 RESID 54 (K): CA 57.500 57.500 56.125 1.375 RESID 54 (K): CB 34.200 34.200 32.230 1.970 RESID 54 (K): H 8.530 8.530 8.679 -0.149 RESID 55 (K): N 119.400 119.400 125.283 -5.883 RESID 55 (K): HA 4.110 4.110 4.001 0.109 RESID 55 (K): CA 56.500 56.500 56.890 -0.390 RESID 55 (K): CB 33.300 33.300 33.336 -0.036 RESID 55 (K): H 8.440 8.440 8.066 0.374 RESID 56 (A): N 126.700 126.700 126.520 0.180 RESID 56 (A): HA 3.930 3.930 4.074 -0.144 RESID 56 (A): CA 52.900 52.900 53.566 -0.666 RESID 56 (A): CB 18.100 18.100 18.203 -0.103 RESID 56 (A): H 8.930 8.930 8.512 0.418 RESID 57 (G): N 109.300 109.300 111.605 -2.305 RESID 57 (G): CA 45.100 45.100 44.792 0.307 RESID 57 (G): H 8.460 8.460 8.456 0.004 RESID 58 (T): N 117.200 117.200 119.749 -2.549 RESID 58 (T): HA 4.260 4.260 4.517 -0.257 RESID 58 (T): CA 63.300 63.300 62.438 0.862 RESID 58 (T): CB 69.600 69.600 68.553 1.047 RESID 58 (T): H 7.660 7.660 7.780 -0.120 RESID 59 (V): N 130.400 130.400 126.450 3.950 RESID 59 (V): HA 3.900 3.900 3.779 0.121 RESID 59 (V): CA 64.400 64.400 62.992 1.409 RESID 59 (V): CB 31.900 31.900 31.723 0.177 RESID 59 (V): H 9.190 9.190 8.605 0.585 RESID 60 (C): N 121.800 121.800 125.991 -4.191 RESID 60 (C): HA 5.050 5.050 4.562 0.488 RESID 60 (C): CA 54.400 54.400 57.971 -3.571 RESID 60 (C): CB 43.000 43.000 27.610 15.390 RESID 60 (C): H 9.130 9.130 8.175 0.955 RESID 61 (R): N 124.100 124.100 117.949 6.151 RESID 61 (R): HA 4.360 4.360 4.610 -0.250 RESID 61 (R): H 7.580 7.580 7.487 0.093 RESID 62 (I): N 126.200 126.200 117.640 8.560 RESID 62 (I): HA 4.090 4.090 4.510 -0.420 RESID 62 (I): CA 60.300 60.300 60.406 -0.105 RESID 62 (I): CB 38.700 38.700 41.191 -2.491 RESID 62 (I): H 8.490 8.490 8.328 0.162 RESID 63 (A): N 129.400 129.400 131.545 -2.145 RESID 63 (A): HA 4.310 4.310 4.185 0.125 RESID 63 (A): CA 51.900 51.900 54.704 -2.804 RESID 63 (A): CB 20.600 20.600 19.593 1.007 RESID 63 (A): H 8.100 8.100 8.912 -0.812 RESID 64 (R): N 120.500 120.500 115.456 5.044 RESID 64 (R): HA 4.290 4.290 4.216 0.074 RESID 64 (R): CA 56.200 56.200 55.984 0.216 RESID 64 (R): CB 30.500 30.500 30.284 0.216 RESID 64 (R): H 8.140 8.140 7.875 0.265 RESID 65 (G): N 110.500 110.500 107.834 2.666 RESID 65 (G): CA 45.100 45.100 45.267 -0.167 RESID 65 (G): H 8.040 8.040 7.810 0.230 RESID 66 (D): N 120.700 120.700 117.923 2.777 RESID 66 (D): HA 4.610 4.610 4.132 0.478 RESID 66 (D): CA 53.300 53.300 54.499 -1.199 RESID 66 (D): CB 37.600 37.600 38.609 -1.009 RESID 66 (D): H 8.380 8.380 7.267 1.113 RESID 67 (W): N 120.100 120.100 122.683 -2.583 RESID 67 (W): HA 4.760 4.760 4.838 -0.077 RESID 67 (W): CA 57.200 57.200 57.883 -0.683 RESID 67 (W): CB 29.100 29.100 29.277 -0.177 RESID 67 (W): H 7.950 7.950 7.514 0.436 RESID 68 (N): N 118.400 118.400 118.715 -0.315 RESID 68 (N): HA 4.790 4.790 4.898 -0.108 RESID 68 (N): CA 52.800 52.800 54.086 -1.286 RESID 68 (N): CB 39.300 39.300 39.535 -0.235 RESID 68 (N): H 8.180 8.180 8.678 -0.498 RESID 69 (D): N 118.500 118.500 118.221 0.279 RESID 69 (D): HA 4.620 4.620 4.334 0.286 RESID 69 (D): CA 53.200 53.200 55.911 -2.711 RESID 69 (D): CB 38.000 38.000 41.081 -3.081 RESID 69 (D): H 8.130 8.130 8.294 -0.164 RESID 70 (D): N 120.500 120.500 121.970 -1.470 RESID 70 (D): HA 5.100 5.100 4.738 0.362 RESID 70 (D): CA 52.500 52.500 54.152 -1.652 RESID 70 (D): CB 42.600 42.600 41.762 0.838 RESID 70 (D): H 8.140 8.140 8.044 0.096 RESID 71 (Y): N 118.900 118.900 124.392 -5.492 RESID 71 (Y): HA 5.210 5.210 4.880 0.330 RESID 71 (Y): CA 56.300 56.300 57.020 -0.720 RESID 71 (Y): CB 42.200 42.200 42.520 -0.320 RESID 71 (Y): H 8.450 8.450 8.125 0.325 RESID 72 (C): N 119.800 119.800 121.893 -2.093 RESID 72 (C): HA 4.900 4.900 4.473 0.427 RESID 72 (C): CA 53.400 53.400 59.127 -5.727 RESID 72 (C): CB 37.200 37.200 29.188 8.012 RESID 72 (C): H 9.330 9.330 8.422 0.908 RESID 73 (T): N 112.700 112.700 115.488 -2.788 RESID 73 (T): HA 4.440 4.440 4.394 0.046 RESID 73 (T): CA 62.300 62.300 60.794 1.506 RESID 73 (T): CB 71.300 71.300 68.434 2.866 RESID 73 (T): H 9.980 9.980 8.635 1.345 RESID 74 (G): N 111.500 111.500 111.305 0.195 RESID 74 (G): CA 45.300 45.300 46.604 -1.304 RESID 74 (G): H 8.530 8.530 7.814 0.716 RESID 75 (K): N 115.800 115.800 116.817 -1.017 RESID 75 (K): HA 4.090 4.090 4.571 -0.481 RESID 75 (K): CA 55.100 55.100 55.554 -0.454 RESID 75 (K): CB 34.200 34.200 34.174 0.026 RESID 75 (K): H 7.880 7.880 7.491 0.389 RESID 76 (S): N 111.000 111.000 112.095 -1.095 RESID 76 (S): HA 4.200 4.200 3.652 0.548 RESID 76 (S): CA 61.300 61.300 56.585 4.715 RESID 76 (S): CB 64.300 64.300 65.662 -1.362 RESID 76 (S): H 6.510 6.510 6.819 -0.309 RESID 77 (S): N 117.300 117.300 115.780 1.520 RESID 77 (S): HA 4.210 4.210 4.439 -0.229 RESID 77 (S): CA 59.800 59.800 58.197 1.603 RESID 77 (S): CB 64.400 64.400 63.806 0.594 RESID 77 (S): H 9.070 9.070 8.371 0.699 RESID 78 (D): N 122.100 122.100 121.611 0.489 RESID 78 (D): HA 4.950 4.950 4.776 0.174 RESID 78 (D): CA 52.400 52.400 54.134 -1.734 RESID 78 (D): CB 40.800 40.800 44.289 -3.489 RESID 78 (D): H 8.340 8.340 7.630 0.710 RESID 79 (C): N 122.300 122.300 122.635 -0.335 RESID 79 (C): HA 5.320 5.320 4.692 0.628 RESID 79 (C): CA 52.000 52.000 54.908 -2.908 RESID 79 (C): CB 39.300 39.300 26.996 12.304 RESID 79 (C): H 9.010 9.010 8.331 0.679 RESID 80 (P): HA 4.420 4.420 3.981 0.439 RESID 80 (P): CA 63.500 63.500 62.513 0.987 RESID 80 (P): CB 32.400 32.400 33.088 -0.688 RESID 81 (W): N 120.500 120.500 120.987 -0.487 RESID 81 (W): HA 4.550 4.550 4.289 0.261 RESID 81 (W): CA 56.400 56.400 57.006 -0.606 RESID 81 (W): CB 29.500 29.500 28.427 1.073 RESID 81 (W): H 8.400 8.400 7.327 1.073 RESID 82 (N): N 120.400 120.400 111.092 9.308 RESID 82 (N): HA 4.750 4.750 4.320 0.430 RESID 82 (N): CA 53.100 53.100 54.353 -1.253 RESID 82 (N): CB 39.000 39.000 37.365 1.635 RESID 82 (N): H 8.040 8.040 8.390 -0.350 N HA C CA CB H RESID 3 (P): ----- -0.324 ----- 1.062 -0.247 ----- RESID 4 (V): 2.420 -0.363 ----- 2.648 -0.498 0.576 RESID 5 (C): 5.004 0.417 ----- -6.497 ----- -0.075 RESID 6 (G): 3.535 ----- ----- ----- ----- 0.087 RESID 7 (N): 2.768 -0.082 ----- ----- ----- 0.298 RESID 8 (K): -3.078 -0.545 ----- -1.447 1.558 0.939 RESID 9 (I): 1.642 -0.233 ----- 0.188 ----- -0.154 RESID 10 (L): 11.322 -0.058 ----- 0.406 ----- 0.478 RESID 11 (E): 10.574 0.085 ----- ----- -2.779 0.081 RESID 12 (Q): -0.946 -0.124 ----- 2.001 2.498 0.524 RESID 13 (G): 2.927 ----- ----- ----- ----- 0.185 RESID 14 (E): 1.636 0.335 ----- ----- -0.942 0.037 RESID 15 (D): 1.595 0.348 ----- ----- ----- -0.033 RESID 16 (C): -1.115 -0.072 ----- -4.252 ----- -0.261 RESID 17 (D): -2.544 -0.420 ----- 2.647 ----- 0.199 RESID 18 (C): 1.752 0.327 ----- -3.373 16.958 0.615 RESID 19 (G): -1.102 ----- ----- ----- ----- -0.341 RESID 20 (S): 2.482 0.031 ----- ----- -2.053 0.987 RESID 21 (P): ----- -0.103 ----- -2.478 ----- ----- RESID 22 (A): -0.832 -0.130 ----- 0.636 -0.419 0.171 RESID 23 (N): -3.747 0.063 ----- 0.624 0.532 -0.444 RESID 24 (C): -0.981 0.405 ----- ----- 17.479 -0.274 RESID 25 (Q): 1.555 0.273 ----- -0.032 2.261 0.961 RESID 26 (D): -1.691 0.047 ----- ----- 0.460 -0.207 RESID 27 (R): 1.837 0.149 ----- -1.232 -0.599 0.359 RESID 28 (C): 0.599 -0.100 ----- -5.202 ----- -0.399 RESID 29 (C): -0.312 -0.079 ----- ----- ----- -0.064 RESID 30 (N): 5.648 -0.343 ----- ----- -4.262 0.687 RESID 31 (A): -1.065 -0.363 ----- -0.141 0.851 -0.171 RESID 32 (A): -5.535 0.197 ----- -0.477 0.566 0.172 RESID 33 (T): -6.258 0.097 ----- -1.221 0.741 0.104 RESID 34 (C): -4.902 -0.223 ----- ----- ----- 0.756 RESID 35 (K): 0.062 -0.126 ----- 0.872 ----- -0.402 RESID 36 (L): -2.558 ----- ----- ----- ----- -0.092 RESID 37 (T): -2.701 -0.403 ----- 0.247 ----- -0.073 RESID 38 (P): ----- 0.157 ----- 0.458 ----- ----- RESID 39 (G): 0.226 ----- ----- 0.395 ----- 0.102 RESID 40 (S): 1.091 -0.391 ----- 2.025 -0.938 0.425 RESID 41 (Q): -2.267 -0.148 ----- -1.189 -0.390 0.751 RESID 42 (C): -6.417 -0.008 ----- -4.001 ----- 0.348 RESID 43 (N): -10.858 0.215 ----- -0.891 ----- -0.115 RESID 44 (Y): 1.032 0.266 ----- -1.859 1.571 0.307 RESID 45 (G): -2.907 ----- ----- -0.671 ----- -0.049 RESID 46 (E): 0.263 0.146 ----- -0.073 -0.413 0.644 RESID 47 (C): -4.551 0.576 ----- -2.448 15.079 1.044 RESID 48 (C): 3.783 0.557 ----- -5.186 18.451 0.191 RESID 49 (D): 6.547 0.338 ----- -1.286 -0.291 1.305 RESID 50 (Q): 4.284 -0.025 ----- -0.053 0.373 0.310 RESID 51 (C): -6.260 0.347 ----- ----- 17.375 0.127 RESID 52 (R): 2.938 0.252 ----- 1.334 -0.877 0.674 RESID 53 (F): -0.604 0.500 ----- -1.250 -1.029 -0.015 RESID 54 (K): -1.387 0.036 ----- 1.375 1.970 -0.149 RESID 55 (K): -5.883 0.109 ----- -0.390 -0.036 0.374 RESID 56 (A): 0.180 -0.144 ----- -0.666 -0.103 0.418 RESID 57 (G): -2.305 ----- ----- 0.307 ----- 0.004 RESID 58 (T): -2.549 -0.257 ----- 0.862 1.047 -0.120 RESID 59 (V): 3.950 0.121 ----- 1.409 0.177 0.585 RESID 60 (C): -4.191 0.488 ----- -3.571 15.390 0.955 RESID 61 (R): 6.151 -0.250 ----- ----- ----- 0.093 RESID 62 (I): 8.560 -0.420 ----- -0.105 -2.491 0.162 RESID 63 (A): -2.145 0.125 ----- -2.804 1.007 -0.812 RESID 64 (R): 5.044 0.074 ----- 0.216 0.216 0.265 RESID 65 (G): 2.666 ----- ----- -0.167 ----- 0.230 RESID 66 (D): 2.777 0.478 ----- -1.199 -1.009 1.113 RESID 67 (W): -2.583 -0.077 ----- -0.683 -0.177 0.436 RESID 68 (N): -0.315 -0.108 ----- -1.286 -0.235 -0.498 RESID 69 (D): 0.279 0.286 ----- -2.711 -3.081 -0.164 RESID 70 (D): -1.470 0.362 ----- -1.652 0.838 0.096 RESID 71 (Y): -5.492 0.330 ----- -0.720 -0.320 0.325 RESID 72 (C): -2.093 0.427 ----- -5.727 8.012 0.908 RESID 73 (T): -2.788 0.046 ----- 1.506 2.866 1.345 RESID 74 (G): 0.195 ----- ----- -1.304 ----- 0.716 RESID 75 (K): -1.017 -0.481 ----- -0.454 0.026 0.389 RESID 76 (S): -1.095 0.548 ----- 4.715 -1.362 -0.309 RESID 77 (S): 1.520 -0.229 ----- 1.603 0.594 0.699 RESID 78 (D): 0.489 0.174 ----- -1.734 -3.489 0.710 RESID 79 (C): -0.335 0.628 ----- -2.908 12.304 0.679 RESID 80 (P): ----- 0.439 ----- 0.987 -0.688 ----- RESID 81 (W): -0.487 0.261 ----- -0.606 1.073 1.073 RESID 82 (N): 9.308 0.430 ----- -1.253 1.635 -0.350 DATA CS_STAT_INFO N RMS: 3.976 ppm Count: 76 Average Difference: -0.122 +/- 4.001 ppm DATA CS_STAT_INFO HA RMS: 0.354 ppm Count: 88 Average Difference: -0.129 +/- 0.331 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.217 ppm Count: 65 Average Difference: 0.760 +/- 2.099 ppm DATA CS_STAT_INFO CB RMS: 6.115 ppm Count: 54 Average Difference: -2.133 +/- 5.785 ppm DATA CS_STAT_INFO HN RMS: 0.531 ppm Count: 76 Average Difference: -0.269 +/- 0.461 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.820 4.820 4.482 0.338 RESID 2 (P): CA 61.900 61.900 64.626 -2.726 RESID 3 (P): HA 4.110 4.110 4.447 -0.337 RESID 3 (P): CA 63.200 63.200 62.181 1.019 RESID 3 (P): CB 30.800 30.800 31.373 -0.573 RESID 4 (V): N 121.900 121.900 122.306 -0.406 RESID 4 (V): HA 4.180 4.180 4.257 -0.077 RESID 4 (V): CA 62.700 62.700 60.772 1.928 RESID 4 (V): CB 31.800 31.800 33.351 -1.551 RESID 4 (V): H 8.200 8.200 7.692 0.508 RESID 5 (C): N 133.000 133.000 128.501 4.499 RESID 5 (C): HA 5.000 5.000 4.798 0.202 RESID 5 (C): CA 53.100 53.100 59.660 -6.560 RESID 5 (C): H 9.470 9.470 8.914 0.556 RESID 6 (G): N 121.200 121.200 116.284 4.916 RESID 6 (G): H 9.580 9.580 9.070 0.510 RESID 7 (N): N 120.500 120.500 118.960 1.540 RESID 7 (N): HA 4.730 4.730 4.794 -0.064 RESID 7 (N): H 8.270 8.270 7.957 0.313 RESID 8 (K): N 113.600 113.600 114.130 -0.530 RESID 8 (K): HA 3.380 3.380 3.901 -0.521 RESID 8 (K): CA 56.800 56.800 57.891 -1.091 RESID 8 (K): CB 33.000 33.000 29.677 3.323 RESID 8 (K): H 8.800 8.800 8.007 0.793 RESID 9 (I): N 119.200 119.200 116.980 2.220 RESID 9 (I): HA 4.240 4.240 4.353 -0.113 RESID 9 (I): CA 59.700 59.700 59.325 0.375 RESID 9 (I): H 7.500 7.500 7.655 -0.155 RESID 10 (L): N 135.300 135.300 125.149 10.151 RESID 10 (L): HA 4.510 4.510 4.602 -0.092 RESID 10 (L): CA 55.700 55.700 55.795 -0.095 RESID 10 (L): H 9.270 9.270 8.883 0.387 RESID 11 (E): N 131.700 131.700 119.763 11.937 RESID 11 (E): HA 4.610 4.610 4.516 0.094 RESID 11 (E): CB 29.100 29.100 31.283 -2.183 RESID 11 (E): H 9.070 9.070 9.014 0.056 RESID 12 (Q): N 120.500 120.500 121.950 -1.450 RESID 12 (Q): HA 4.060 4.060 4.172 -0.112 RESID 12 (Q): CA 57.800 57.800 54.749 3.051 RESID 12 (Q): CB 29.700 29.700 26.755 2.946 RESID 12 (Q): H 8.420 8.420 7.759 0.661 RESID 13 (G): N 113.400 113.400 111.538 1.862 RESID 13 (G): H 8.840 8.840 8.683 0.157 RESID 14 (E): N 119.900 119.900 118.339 1.561 RESID 14 (E): HA 4.640 4.640 4.439 0.201 RESID 14 (E): CB 29.800 29.800 30.630 -0.830 RESID 14 (E): H 8.180 8.180 8.194 -0.014 RESID 15 (D): N 119.300 119.300 115.654 3.646 RESID 15 (D): HA 4.790 4.790 4.555 0.235 RESID 15 (D): H 8.790 8.790 8.833 -0.043 RESID 16 (C): N 114.200 114.200 116.500 -2.300 RESID 16 (C): HA 4.400 4.400 4.492 -0.092 RESID 16 (C): CA 53.900 53.900 58.569 -4.668 RESID 16 (C): H 7.780 7.780 8.023 -0.243 RESID 17 (D): N 116.500 116.500 120.181 -3.681 RESID 17 (D): HA 4.610 4.610 5.024 -0.414 RESID 17 (D): CA 55.300 55.300 52.475 2.825 RESID 17 (D): H 8.240 8.240 7.921 0.319 RESID 18 (C): N 121.400 121.400 118.778 2.622 RESID 18 (C): HA 5.180 5.180 4.810 0.370 RESID 18 (C): CA 54.500 54.500 57.637 -3.137 RESID 18 (C): CB 47.900 47.900 30.590 17.310 RESID 18 (C): H 9.110 9.110 8.366 0.744 RESID 19 (G): N 109.200 109.200 109.920 -0.720 RESID 19 (G): H 8.350 8.350 8.728 -0.378 RESID 20 (S): N 117.000 117.000 113.263 3.737 RESID 20 (S): HA 4.790 4.790 4.805 -0.015 RESID 20 (S): CB 62.800 62.800 64.939 -2.139 RESID 20 (S): H 8.630 8.630 7.554 1.076 RESID 21 (P): HA 4.120 4.120 4.349 -0.229 RESID 21 (P): CA 63.100 63.100 64.847 -1.747 RESID 22 (A): N 116.400 116.400 119.611 -3.211 RESID 22 (A): HA 4.190 4.190 4.344 -0.154 RESID 22 (A): CA 54.100 54.100 53.256 0.844 RESID 22 (A): CB 18.700 18.700 19.713 -1.014 RESID 22 (A): H 8.020 8.020 7.918 0.102 RESID 23 (N): N 113.600 113.600 115.393 -1.793 RESID 23 (N): HA 4.880 4.880 4.758 0.122 RESID 23 (N): CA 53.000 53.000 52.258 0.742 RESID 23 (N): CB 40.500 40.500 39.240 1.260 RESID 23 (N): H 7.620 7.620 7.735 -0.115 RESID 24 (C): N 121.000 121.000 122.176 -1.176 RESID 24 (C): HA 4.770 4.770 4.302 0.468 RESID 24 (C): CB 42.600 42.600 24.751 17.849 RESID 24 (C): H 7.790 7.790 8.146 -0.356 RESID 25 (Q): N 129.500 129.500 128.282 1.218 RESID 25 (Q): HA 4.610 4.610 4.294 0.316 RESID 25 (Q): CA 55.400 55.400 55.974 -0.574 RESID 25 (Q): CB 29.700 29.700 28.008 1.692 RESID 25 (Q): H 9.270 9.270 8.470 0.800 RESID 26 (D): N 119.600 119.600 120.171 -0.571 RESID 26 (D): HA 4.890 4.890 4.895 -0.005 RESID 26 (D): CB 42.700 42.700 42.119 0.581 RESID 26 (D): H 7.670 7.670 7.932 -0.262 RESID 27 (R): N 125.100 125.100 122.798 2.302 RESID 27 (R): HA 4.230 4.230 4.141 0.089 RESID 27 (R): CA 57.600 57.600 58.042 -0.442 RESID 27 (R): CB 29.700 29.700 30.224 -0.524 RESID 27 (R): H 9.050 9.050 8.612 0.438 RESID 28 (C): N 115.300 115.300 117.555 -2.255 RESID 28 (C): HA 4.740 4.740 4.666 0.074 RESID 28 (C): CA 52.600 52.600 57.792 -5.192 RESID 28 (C): H 7.880 7.880 8.114 -0.234 RESID 29 (C): N 118.400 118.400 118.555 -0.155 RESID 29 (C): HA 4.790 4.790 4.840 -0.050 RESID 29 (C): H 7.650 7.650 7.793 -0.143 RESID 30 (N): N 127.300 127.300 121.042 6.258 RESID 30 (N): HA 4.690 4.690 5.047 -0.357 RESID 30 (N): CB 37.600 37.600 42.106 -4.506 RESID 30 (N): H 9.040 9.040 8.546 0.494 RESID 31 (A): N 128.800 128.800 128.559 0.241 RESID 31 (A): HA 4.310 4.310 4.732 -0.422 RESID 31 (A): CA 54.200 54.200 53.699 0.501 RESID 31 (A): CB 19.700 19.700 19.001 0.699 RESID 31 (A): H 8.510 8.510 8.385 0.125 RESID 32 (A): N 113.300 113.300 118.660 -5.360 RESID 32 (A): HA 4.220 4.220 4.138 0.082 RESID 32 (A): CA 53.700 53.700 53.722 -0.022 RESID 32 (A): CB 19.300 19.300 18.937 0.363 RESID 32 (A): H 8.150 8.150 7.895 0.255 RESID 33 (T): N 104.100 104.100 110.354 -6.254 RESID 33 (T): HA 4.540 4.540 4.436 0.104 RESID 33 (T): CA 60.500 60.500 61.887 -1.387 RESID 33 (T): CB 70.900 70.900 70.585 0.315 RESID 33 (T): H 7.420 7.420 7.245 0.175 RESID 34 (C): N 115.600 115.600 119.910 -4.310 RESID 34 (C): HA 3.960 3.960 4.214 -0.254 RESID 34 (C): H 8.990 8.990 8.113 0.877 RESID 35 (K): N 115.000 115.000 115.287 -0.287 RESID 35 (K): HA 4.850 4.850 5.017 -0.167 RESID 35 (K): CA 55.100 55.100 54.779 0.321 RESID 35 (K): H 7.310 7.310 7.695 -0.385 RESID 36 (L): N 119.000 119.000 121.528 -2.528 RESID 36 (L): H 8.630 8.630 8.778 -0.148 RESID 37 (T): N 113.100 113.100 115.168 -2.068 RESID 37 (T): HA 4.250 4.250 4.698 -0.448 RESID 37 (T): CA 59.700 59.700 59.203 0.498 RESID 37 (T): H 8.120 8.120 8.237 -0.117 RESID 38 (P): HA 4.380 4.380 4.264 0.116 RESID 38 (P): CA 64.700 64.700 64.277 0.423 RESID 39 (G): N 113.100 113.100 112.733 0.367 RESID 39 (G): CA 45.100 45.100 44.726 0.374 RESID 39 (G): H 8.820 8.820 8.464 0.356 RESID 40 (S): N 117.600 117.600 117.600 0.000 RESID 40 (S): HA 4.520 4.520 4.922 -0.402 RESID 40 (S): CA 59.000 59.000 57.954 1.046 RESID 40 (S): CB 63.700 63.700 65.171 -1.471 RESID 40 (S): H 8.200 8.200 7.834 0.366 RESID 41 (Q): N 120.700 120.700 121.750 -1.050 RESID 41 (Q): HA 4.070 4.070 4.216 -0.146 RESID 41 (Q): CA 55.100 55.100 56.544 -1.444 RESID 41 (Q): CB 30.100 30.100 30.230 -0.130 RESID 41 (Q): H 9.150 9.150 7.905 1.245 RESID 42 (C): N 113.300 113.300 119.658 -6.358 RESID 42 (C): HA 4.530 4.530 4.656 -0.126 RESID 42 (C): CA 53.600 53.600 58.776 -5.176 RESID 42 (C): H 7.630 7.630 7.307 0.323 RESID 43 (N): N 115.000 115.000 124.517 -9.517 RESID 43 (N): HA 4.880 4.880 4.760 0.120 RESID 43 (N): CA 53.000 53.000 53.127 -0.127 RESID 43 (N): H 8.840 8.840 8.860 -0.020 RESID 44 (Y): N 117.400 117.400 117.167 0.233 RESID 44 (Y): HA 4.920 4.920 4.595 0.325 RESID 44 (Y): CA 56.100 56.100 57.919 -1.819 RESID 44 (Y): CB 41.000 41.000 39.171 1.829 RESID 44 (Y): H 7.780 7.780 7.449 0.331 RESID 45 (G): N 109.700 109.700 113.376 -3.676 RESID 45 (G): CA 44.300 44.300 44.869 -0.569 RESID 45 (G): H 8.130 8.130 7.554 0.576 RESID 46 (E): N 120.800 120.800 119.804 0.996 RESID 46 (E): HA 4.300 4.300 4.057 0.243 RESID 46 (E): CA 58.500 58.500 59.179 -0.679 RESID 46 (E): CB 29.300 29.300 29.866 -0.566 RESID 46 (E): H 9.240 9.240 8.583 0.657 RESID 47 (C): N 112.400 112.400 116.652 -4.252 RESID 47 (C): HA 4.860 4.860 4.400 0.460 RESID 47 (C): CA 57.100 57.100 59.829 -2.729 RESID 47 (C): CB 41.200 41.200 26.081 15.119 RESID 47 (C): H 8.540 8.540 7.459 1.081 RESID 48 (C): N 123.200 123.200 119.781 3.419 RESID 48 (C): HA 5.170 5.170 4.512 0.658 RESID 48 (C): CA 54.700 54.700 60.286 -5.586 RESID 48 (C): CB 45.700 45.700 26.825 18.875 RESID 48 (C): H 7.850 7.850 7.516 0.334 RESID 49 (D): N 127.700 127.700 121.446 6.254 RESID 49 (D): HA 4.930 4.930 4.617 0.313 RESID 49 (D): CA 53.500 53.500 54.505 -1.005 RESID 49 (D): CB 42.400 42.400 42.585 -0.185 RESID 49 (D): H 9.700 9.700 8.160 1.540 RESID 50 (Q): N 126.800 126.800 123.859 2.941 RESID 50 (Q): HA 3.950 3.950 3.975 -0.025 RESID 50 (Q): CA 56.800 56.800 57.086 -0.286 RESID 50 (Q): CB 26.500 26.500 26.983 -0.483 RESID 50 (Q): H 9.500 9.500 9.130 0.370 RESID 51 (C): N 105.800 105.800 113.795 -7.995 RESID 51 (C): HA 4.640 4.640 4.343 0.297 RESID 51 (C): CB 43.200 43.200 25.324 17.876 RESID 51 (C): H 8.660 8.660 8.550 0.110 RESID 52 (R): N 121.000 121.000 117.658 3.342 RESID 52 (R): HA 4.680 4.680 4.499 0.181 RESID 52 (R): CA 55.300 55.300 53.960 1.340 RESID 52 (R): CB 33.100 33.100 34.028 -0.928 RESID 52 (R): H 7.980 7.980 7.414 0.566 RESID 53 (F): N 120.300 120.300 121.096 -0.796 RESID 53 (F): HA 5.040 5.040 4.418 0.622 RESID 53 (F): CA 56.100 56.100 57.338 -1.238 RESID 53 (F): CB 38.200 38.200 38.997 -0.797 RESID 53 (F): H 8.400 8.400 8.421 -0.021 RESID 54 (K): N 123.300 123.300 125.611 -2.311 RESID 54 (K): HA 4.260 4.260 4.112 0.148 RESID 54 (K): CA 57.500 57.500 56.626 0.874 RESID 54 (K): CB 34.200 34.200 32.096 2.103 RESID 54 (K): H 8.530 8.530 8.708 -0.178 RESID 55 (K): N 119.400 119.400 124.843 -5.443 RESID 55 (K): HA 4.110 4.110 4.007 0.103 RESID 55 (K): CA 56.500 56.500 56.808 -0.308 RESID 55 (K): CB 33.300 33.300 32.971 0.329 RESID 55 (K): H 8.440 8.440 8.061 0.379 RESID 56 (A): N 126.700 126.700 127.704 -1.004 RESID 56 (A): HA 3.930 3.930 4.079 -0.149 RESID 56 (A): CA 52.900 52.900 53.664 -0.764 RESID 56 (A): CB 18.100 18.100 18.174 -0.074 RESID 56 (A): H 8.930 8.930 8.545 0.385 RESID 57 (G): N 109.300 109.300 111.630 -2.330 RESID 57 (G): CA 45.100 45.100 44.850 0.250 RESID 57 (G): H 8.460 8.460 8.452 0.008 RESID 58 (T): N 117.200 117.200 119.936 -2.736 RESID 58 (T): HA 4.260 4.260 4.496 -0.236 RESID 58 (T): CA 63.300 63.300 62.698 0.602 RESID 58 (T): CB 69.600 69.600 68.743 0.857 RESID 58 (T): H 7.660 7.660 7.795 -0.135 RESID 59 (V): N 130.400 130.400 127.089 3.311 RESID 59 (V): HA 3.900 3.900 3.815 0.085 RESID 59 (V): CA 64.400 64.400 62.570 1.830 RESID 59 (V): CB 31.900 31.900 31.942 -0.042 RESID 59 (V): H 9.190 9.190 8.672 0.518 RESID 60 (C): N 121.800 121.800 126.929 -5.129 RESID 60 (C): HA 5.050 5.050 4.614 0.436 RESID 60 (C): CA 54.400 54.400 58.513 -4.113 RESID 60 (C): CB 43.000 43.000 27.589 15.411 RESID 60 (C): H 9.130 9.130 8.317 0.813 RESID 61 (R): N 124.100 124.100 118.280 5.820 RESID 61 (R): HA 4.360 4.360 4.650 -0.290 RESID 61 (R): H 7.580 7.580 7.263 0.317 RESID 62 (I): N 126.200 126.200 117.468 8.732 RESID 62 (I): HA 4.090 4.090 4.551 -0.461 RESID 62 (I): CA 60.300 60.300 60.539 -0.239 RESID 62 (I): CB 38.700 38.700 40.977 -2.277 RESID 62 (I): H 8.490 8.490 8.469 0.021 RESID 63 (A): N 129.400 129.400 132.726 -3.326 RESID 63 (A): HA 4.310 4.310 4.315 -0.005 RESID 63 (A): CA 51.900 51.900 55.106 -3.206 RESID 63 (A): CB 20.600 20.600 19.446 1.154 RESID 63 (A): H 8.100 8.100 9.039 -0.939 RESID 64 (R): N 120.500 120.500 117.847 2.653 RESID 64 (R): HA 4.290 4.290 4.401 -0.111 RESID 64 (R): CA 56.200 56.200 56.269 -0.069 RESID 64 (R): CB 30.500 30.500 30.591 -0.091 RESID 64 (R): H 8.140 8.140 8.637 -0.497 RESID 65 (G): N 110.500 110.500 109.452 1.048 RESID 65 (G): CA 45.100 45.100 45.086 0.014 RESID 65 (G): H 8.040 8.040 7.915 0.125 RESID 66 (D): N 120.700 120.700 120.906 -0.206 RESID 66 (D): HA 4.610 4.610 4.814 -0.204 RESID 66 (D): CA 53.300 53.300 53.787 -0.487 RESID 66 (D): CB 37.600 37.600 41.059 -3.459 RESID 66 (D): H 8.380 8.380 6.917 1.463 RESID 67 (W): N 120.100 120.100 123.520 -3.420 RESID 67 (W): HA 4.760 4.760 4.949 -0.189 RESID 67 (W): CA 57.200 57.200 58.215 -1.015 RESID 67 (W): CB 29.100 29.100 29.415 -0.315 RESID 67 (W): H 7.950 7.950 7.986 -0.036 RESID 68 (N): N 118.400 118.400 118.257 0.143 RESID 68 (N): HA 4.790 4.790 4.966 -0.176 RESID 68 (N): CA 52.800 52.800 53.556 -0.756 RESID 68 (N): CB 39.300 39.300 40.468 -1.168 RESID 68 (N): H 8.180 8.180 8.662 -0.482 RESID 69 (D): N 118.500 118.500 118.850 -0.350 RESID 69 (D): HA 4.620 4.620 4.457 0.163 RESID 69 (D): CA 53.200 53.200 56.221 -3.021 RESID 69 (D): CB 38.000 38.000 41.216 -3.216 RESID 69 (D): H 8.130 8.130 8.574 -0.444 RESID 70 (D): N 120.500 120.500 121.145 -0.645 RESID 70 (D): HA 5.100 5.100 4.835 0.265 RESID 70 (D): CA 52.500 52.500 54.257 -1.757 RESID 70 (D): CB 42.600 42.600 41.864 0.736 RESID 70 (D): H 8.140 8.140 8.391 -0.251 RESID 71 (Y): N 118.900 118.900 124.327 -5.427 RESID 71 (Y): HA 5.210 5.210 4.915 0.295 RESID 71 (Y): CA 56.300 56.300 57.174 -0.874 RESID 71 (Y): CB 42.200 42.200 42.704 -0.504 RESID 71 (Y): H 8.450 8.450 8.331 0.119 RESID 72 (C): N 119.800 119.800 122.880 -3.080 RESID 72 (C): HA 4.900 4.900 4.479 0.421 RESID 72 (C): CA 53.400 53.400 59.354 -5.954 RESID 72 (C): CB 37.200 37.200 29.242 7.958 RESID 72 (C): H 9.330 9.330 8.591 0.739 RESID 73 (T): N 112.700 112.700 115.832 -3.132 RESID 73 (T): HA 4.440 4.440 4.398 0.042 RESID 73 (T): CA 62.300 62.300 60.872 1.428 RESID 73 (T): CB 71.300 71.300 68.512 2.788 RESID 73 (T): H 9.980 9.980 8.693 1.287 RESID 74 (G): N 111.500 111.500 111.380 0.120 RESID 74 (G): CA 45.300 45.300 46.583 -1.283 RESID 74 (G): H 8.530 8.530 7.811 0.719 RESID 75 (K): N 115.800 115.800 116.536 -0.736 RESID 75 (K): HA 4.090 4.090 4.583 -0.493 RESID 75 (K): CA 55.100 55.100 55.538 -0.438 RESID 75 (K): CB 34.200 34.200 34.059 0.140 RESID 75 (K): H 7.880 7.880 7.572 0.308 RESID 76 (S): N 111.000 111.000 112.450 -1.450 RESID 76 (S): HA 4.200 4.200 3.618 0.582 RESID 76 (S): CA 61.300 61.300 56.873 4.427 RESID 76 (S): CB 64.300 64.300 65.357 -1.057 RESID 76 (S): H 6.510 6.510 6.808 -0.298 RESID 77 (S): N 117.300 117.300 113.387 3.913 RESID 77 (S): HA 4.210 4.210 4.371 -0.161 RESID 77 (S): CA 59.800 59.800 58.327 1.473 RESID 77 (S): CB 64.400 64.400 63.714 0.687 RESID 77 (S): H 9.070 9.070 8.178 0.892 RESID 78 (D): N 122.100 122.100 119.777 2.323 RESID 78 (D): HA 4.950 4.950 4.554 0.396 RESID 78 (D): CA 52.400 52.400 52.318 0.083 RESID 78 (D): CB 40.800 40.800 43.036 -2.236 RESID 78 (D): H 8.340 8.340 7.544 0.796 RESID 79 (C): N 122.300 122.300 121.553 0.747 RESID 79 (C): HA 5.320 5.320 4.630 0.690 RESID 79 (C): CA 52.000 52.000 55.723 -3.723 RESID 79 (C): CB 39.300 39.300 27.494 11.806 RESID 79 (C): H 9.010 9.010 8.388 0.622 RESID 80 (P): HA 4.420 4.420 4.130 0.290 RESID 80 (P): CA 63.500 63.500 62.862 0.638 RESID 80 (P): CB 32.400 32.400 32.580 -0.180 RESID 81 (W): N 120.500 120.500 122.647 -2.147 RESID 81 (W): HA 4.550 4.550 4.165 0.385 RESID 81 (W): CA 56.400 56.400 58.696 -2.296 RESID 81 (W): CB 29.500 29.500 28.466 1.034 RESID 81 (W): H 8.400 8.400 7.372 1.028 RESID 82 (N): N 120.400 120.400 114.086 6.314 RESID 82 (N): HA 4.750 4.750 4.508 0.242 RESID 82 (N): CA 53.100 53.100 53.706 -0.606 RESID 82 (N): CB 39.000 39.000 37.419 1.581 RESID 82 (N): H 8.040 8.040 8.343 -0.303 N HA C CA CB H RESID 3 (P): ----- -0.337 ----- 1.019 -0.573 ----- RESID 4 (V): -0.406 -0.077 ----- 1.928 -1.551 0.508 RESID 5 (C): 4.499 0.202 ----- -6.560 ----- 0.556 RESID 6 (G): 4.916 ----- ----- ----- ----- 0.510 RESID 7 (N): 1.540 -0.064 ----- ----- ----- 0.313 RESID 8 (K): -0.530 -0.521 ----- -1.091 3.323 0.793 RESID 9 (I): 2.220 -0.113 ----- 0.375 ----- -0.155 RESID 10 (L): 10.151 -0.092 ----- -0.095 ----- 0.387 RESID 11 (E): 11.937 0.094 ----- ----- -2.183 0.056 RESID 12 (Q): -1.450 -0.112 ----- 3.051 2.946 0.661 RESID 13 (G): 1.862 ----- ----- ----- ----- 0.157 RESID 14 (E): 1.561 0.201 ----- ----- -0.830 -0.014 RESID 15 (D): 3.646 0.235 ----- ----- ----- -0.043 RESID 16 (C): -2.300 -0.092 ----- -4.668 ----- -0.243 RESID 17 (D): -3.681 -0.414 ----- 2.825 ----- 0.319 RESID 18 (C): 2.622 0.370 ----- -3.137 17.310 0.744 RESID 19 (G): -0.720 ----- ----- ----- ----- -0.378 RESID 20 (S): 3.737 -0.015 ----- ----- -2.139 1.076 RESID 21 (P): ----- -0.229 ----- -1.747 ----- ----- RESID 22 (A): -3.211 -0.154 ----- 0.844 -1.014 0.102 RESID 23 (N): -1.793 0.122 ----- 0.742 1.260 -0.115 RESID 24 (C): -1.176 0.468 ----- ----- 17.849 -0.356 RESID 25 (Q): 1.218 0.316 ----- -0.574 1.692 0.800 RESID 26 (D): -0.571 -0.005 ----- ----- 0.581 -0.262 RESID 27 (R): 2.302 0.089 ----- -0.442 -0.524 0.438 RESID 28 (C): -2.255 0.074 ----- -5.192 ----- -0.234 RESID 29 (C): -0.155 -0.050 ----- ----- ----- -0.143 RESID 30 (N): 6.258 -0.357 ----- ----- -4.506 0.494 RESID 31 (A): 0.241 -0.422 ----- 0.501 0.699 0.125 RESID 32 (A): -5.360 0.082 ----- -0.022 0.363 0.255 RESID 33 (T): -6.254 0.104 ----- -1.387 0.315 0.175 RESID 34 (C): -4.310 -0.254 ----- ----- ----- 0.877 RESID 35 (K): -0.287 -0.167 ----- 0.321 ----- -0.385 RESID 36 (L): -2.528 ----- ----- ----- ----- -0.148 RESID 37 (T): -2.068 -0.448 ----- 0.498 ----- -0.117 RESID 38 (P): ----- 0.116 ----- 0.423 ----- ----- RESID 39 (G): 0.367 ----- ----- 0.374 ----- 0.356 RESID 40 (S): 0.000 -0.402 ----- 1.046 -1.471 0.366 RESID 41 (Q): -1.050 -0.146 ----- -1.444 -0.130 1.245 RESID 42 (C): -6.358 -0.126 ----- -5.176 ----- 0.323 RESID 43 (N): -9.517 0.120 ----- -0.127 ----- -0.020 RESID 44 (Y): 0.233 0.325 ----- -1.819 1.829 0.331 RESID 45 (G): -3.676 ----- ----- -0.569 ----- 0.576 RESID 46 (E): 0.996 0.243 ----- -0.679 -0.566 0.657 RESID 47 (C): -4.252 0.460 ----- -2.729 15.119 1.081 RESID 48 (C): 3.419 0.658 ----- -5.586 18.875 0.334 RESID 49 (D): 6.254 0.313 ----- -1.005 -0.185 1.540 RESID 50 (Q): 2.941 -0.025 ----- -0.286 -0.483 0.370 RESID 51 (C): -7.995 0.297 ----- ----- 17.876 0.110 RESID 52 (R): 3.342 0.181 ----- 1.340 -0.928 0.566 RESID 53 (F): -0.796 0.622 ----- -1.238 -0.797 -0.021 RESID 54 (K): -2.311 0.148 ----- 0.874 2.103 -0.178 RESID 55 (K): -5.443 0.103 ----- -0.308 0.329 0.379 RESID 56 (A): -1.004 -0.149 ----- -0.764 -0.074 0.385 RESID 57 (G): -2.330 ----- ----- 0.250 ----- 0.008 RESID 58 (T): -2.736 -0.236 ----- 0.602 0.857 -0.135 RESID 59 (V): 3.311 0.085 ----- 1.830 -0.042 0.518 RESID 60 (C): -5.129 0.436 ----- -4.113 15.411 0.813 RESID 61 (R): 5.820 -0.290 ----- ----- ----- 0.317 RESID 62 (I): 8.732 -0.461 ----- -0.239 -2.277 0.021 RESID 63 (A): -3.326 -0.005 ----- -3.206 1.154 -0.939 RESID 64 (R): 2.653 -0.111 ----- -0.069 -0.091 -0.497 RESID 65 (G): 1.048 ----- ----- 0.014 ----- 0.125 RESID 66 (D): -0.206 -0.204 ----- -0.487 -3.459 1.463 RESID 67 (W): -3.420 -0.189 ----- -1.015 -0.315 -0.036 RESID 68 (N): 0.143 -0.176 ----- -0.756 -1.168 -0.482 RESID 69 (D): -0.350 0.163 ----- -3.021 -3.216 -0.444 RESID 70 (D): -0.645 0.265 ----- -1.757 0.736 -0.251 RESID 71 (Y): -5.427 0.295 ----- -0.874 -0.504 0.119 RESID 72 (C): -3.080 0.421 ----- -5.954 7.958 0.739 RESID 73 (T): -3.132 0.042 ----- 1.428 2.788 1.287 RESID 74 (G): 0.120 ----- ----- -1.283 ----- 0.719 RESID 75 (K): -0.736 -0.493 ----- -0.438 0.140 0.308 RESID 76 (S): -1.450 0.582 ----- 4.427 -1.057 -0.298 RESID 77 (S): 3.913 -0.161 ----- 1.473 0.687 0.892 RESID 78 (D): 2.323 0.396 ----- 0.083 -2.236 0.796 RESID 79 (C): 0.747 0.690 ----- -3.723 11.806 0.622 RESID 80 (P): ----- 0.290 ----- 0.638 -0.180 ----- RESID 81 (W): -2.147 0.385 ----- -2.296 1.034 1.028 RESID 82 (N): 6.314 0.242 ----- -0.606 1.581 -0.303 DATA CS_STAT_INFO N RMS: 3.920 ppm Count: 76 Average Difference: 0.055 +/- 3.945 ppm DATA CS_STAT_INFO HA RMS: 0.343 ppm Count: 88 Average Difference: -0.099 +/- 0.331 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.306 ppm Count: 65 Average Difference: 0.805 +/- 2.178 ppm DATA CS_STAT_INFO CB RMS: 6.213 ppm Count: 54 Average Difference: -2.113 +/- 5.897 ppm DATA CS_STAT_INFO HN RMS: 0.569 ppm Count: 76 Average Difference: -0.283 +/- 0.496 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.820 4.820 4.415 0.405 RESID 2 (P): CA 61.900 61.900 64.763 -2.863 RESID 3 (P): HA 4.110 4.110 4.373 -0.263 RESID 3 (P): CA 63.200 63.200 62.592 0.608 RESID 3 (P): CB 30.800 30.800 31.114 -0.315 RESID 4 (V): N 121.900 121.900 124.016 -2.116 RESID 4 (V): HA 4.180 4.180 4.406 -0.226 RESID 4 (V): CA 62.700 62.700 60.445 2.255 RESID 4 (V): CB 31.800 31.800 32.382 -0.582 RESID 4 (V): H 8.200 8.200 7.771 0.429 RESID 5 (C): N 133.000 133.000 128.464 4.536 RESID 5 (C): HA 5.000 5.000 4.917 0.083 RESID 5 (C): CA 53.100 53.100 59.174 -6.074 RESID 5 (C): H 9.470 9.470 9.560 -0.090 RESID 6 (G): N 121.200 121.200 118.446 2.754 RESID 6 (G): H 9.580 9.580 8.951 0.629 RESID 7 (N): N 120.500 120.500 118.313 2.187 RESID 7 (N): HA 4.730 4.730 4.767 -0.037 RESID 7 (N): H 8.270 8.270 8.123 0.147 RESID 8 (K): N 113.600 113.600 116.627 -3.027 RESID 8 (K): HA 3.380 3.380 4.033 -0.653 RESID 8 (K): CA 56.800 56.800 57.944 -1.144 RESID 8 (K): CB 33.000 33.000 31.069 1.931 RESID 8 (K): H 8.800 8.800 8.076 0.724 RESID 9 (I): N 119.200 119.200 117.553 1.647 RESID 9 (I): HA 4.240 4.240 4.448 -0.208 RESID 9 (I): CA 59.700 59.700 59.275 0.425 RESID 9 (I): H 7.500 7.500 7.696 -0.196 RESID 10 (L): N 135.300 135.300 128.128 7.172 RESID 10 (L): HA 4.510 4.510 4.184 0.326 RESID 10 (L): CA 55.700 55.700 56.180 -0.480 RESID 10 (L): H 9.270 9.270 8.940 0.330 RESID 11 (E): N 131.700 131.700 121.166 10.534 RESID 11 (E): HA 4.610 4.610 4.470 0.140 RESID 11 (E): CB 29.100 29.100 32.184 -3.084 RESID 11 (E): H 9.070 9.070 9.104 -0.034 RESID 12 (Q): N 120.500 120.500 122.102 -1.602 RESID 12 (Q): HA 4.060 4.060 4.166 -0.106 RESID 12 (Q): CA 57.800 57.800 55.418 2.382 RESID 12 (Q): CB 29.700 29.700 27.469 2.231 RESID 12 (Q): H 8.420 8.420 8.153 0.267 RESID 13 (G): N 113.400 113.400 110.882 2.518 RESID 13 (G): H 8.840 8.840 8.694 0.146 RESID 14 (E): N 119.900 119.900 116.811 3.089 RESID 14 (E): HA 4.640 4.640 4.249 0.391 RESID 14 (E): CB 29.800 29.800 30.641 -0.841 RESID 14 (E): H 8.180 8.180 8.119 0.061 RESID 15 (D): N 119.300 119.300 115.865 3.435 RESID 15 (D): HA 4.790 4.790 4.405 0.385 RESID 15 (D): H 8.790 8.790 8.697 0.093 RESID 16 (C): N 114.200 114.200 117.162 -2.962 RESID 16 (C): HA 4.400 4.400 4.526 -0.126 RESID 16 (C): CA 53.900 53.900 58.635 -4.735 RESID 16 (C): H 7.780 7.780 7.918 -0.138 RESID 17 (D): N 116.500 116.500 120.245 -3.745 RESID 17 (D): HA 4.610 4.610 4.982 -0.372 RESID 17 (D): CA 55.300 55.300 52.860 2.440 RESID 17 (D): H 8.240 8.240 8.002 0.238 RESID 18 (C): N 121.400 121.400 121.292 0.108 RESID 18 (C): HA 5.180 5.180 4.771 0.409 RESID 18 (C): CA 54.500 54.500 58.582 -4.082 RESID 18 (C): CB 47.900 47.900 29.910 17.990 RESID 18 (C): H 9.110 9.110 8.593 0.517 RESID 19 (G): N 109.200 109.200 112.660 -3.460 RESID 19 (G): H 8.350 8.350 8.836 -0.486 RESID 20 (S): N 117.000 117.000 113.410 3.590 RESID 20 (S): HA 4.790 4.790 4.819 -0.029 RESID 20 (S): CB 62.800 62.800 65.383 -2.583 RESID 20 (S): H 8.630 8.630 7.675 0.955 RESID 21 (P): HA 4.120 4.120 4.265 -0.145 RESID 21 (P): CA 63.100 63.100 65.119 -2.019 RESID 22 (A): N 116.400 116.400 118.753 -2.353 RESID 22 (A): HA 4.190 4.190 4.299 -0.109 RESID 22 (A): CA 54.100 54.100 53.672 0.428 RESID 22 (A): CB 18.700 18.700 19.311 -0.610 RESID 22 (A): H 8.020 8.020 7.921 0.099 RESID 23 (N): N 113.600 113.600 116.471 -2.871 RESID 23 (N): HA 4.880 4.880 4.880 -0.000 RESID 23 (N): CA 53.000 53.000 51.998 1.002 RESID 23 (N): CB 40.500 40.500 39.148 1.352 RESID 23 (N): H 7.620 7.620 7.958 -0.338 RESID 24 (C): N 121.000 121.000 122.176 -1.176 RESID 24 (C): HA 4.770 4.770 4.271 0.499 RESID 24 (C): CB 42.600 42.600 25.105 17.494 RESID 24 (C): H 7.790 7.790 7.883 -0.093 RESID 25 (Q): N 129.500 129.500 127.640 1.860 RESID 25 (Q): HA 4.610 4.610 4.305 0.305 RESID 25 (Q): CA 55.400 55.400 55.882 -0.482 RESID 25 (Q): CB 29.700 29.700 28.127 1.573 RESID 25 (Q): H 9.270 9.270 8.413 0.857 RESID 26 (D): N 119.600 119.600 119.973 -0.373 RESID 26 (D): HA 4.890 4.890 4.863 0.027 RESID 26 (D): CB 42.700 42.700 41.765 0.935 RESID 26 (D): H 7.670 7.670 7.758 -0.088 RESID 27 (R): N 125.100 125.100 122.361 2.739 RESID 27 (R): HA 4.230 4.230 4.003 0.227 RESID 27 (R): CA 57.600 57.600 58.857 -1.257 RESID 27 (R): CB 29.700 29.700 30.470 -0.770 RESID 27 (R): H 9.050 9.050 8.611 0.439 RESID 28 (C): N 115.300 115.300 113.062 2.238 RESID 28 (C): HA 4.740 4.740 4.779 -0.039 RESID 28 (C): CA 52.600 52.600 57.345 -4.745 RESID 28 (C): H 7.880 7.880 8.103 -0.223 RESID 29 (C): N 118.400 118.400 119.203 -0.803 RESID 29 (C): HA 4.790 4.790 4.878 -0.088 RESID 29 (C): H 7.650 7.650 7.305 0.345 RESID 30 (N): N 127.300 127.300 121.844 5.456 RESID 30 (N): HA 4.690 4.690 5.006 -0.316 RESID 30 (N): CB 37.600 37.600 41.800 -4.200 RESID 30 (N): H 9.040 9.040 8.435 0.605 RESID 31 (A): N 128.800 128.800 130.005 -1.205 RESID 31 (A): HA 4.310 4.310 4.637 -0.327 RESID 31 (A): CA 54.200 54.200 54.466 -0.266 RESID 31 (A): CB 19.700 19.700 18.844 0.856 RESID 31 (A): H 8.510 8.510 8.623 -0.113 RESID 32 (A): N 113.300 113.300 120.440 -7.140 RESID 32 (A): HA 4.220 4.220 4.079 0.141 RESID 32 (A): CA 53.700 53.700 54.488 -0.788 RESID 32 (A): CB 19.300 19.300 18.986 0.314 RESID 32 (A): H 8.150 8.150 8.234 -0.084 RESID 33 (T): N 104.100 104.100 111.140 -7.040 RESID 33 (T): HA 4.540 4.540 4.448 0.092 RESID 33 (T): CA 60.500 60.500 61.628 -1.128 RESID 33 (T): CB 70.900 70.900 70.208 0.692 RESID 33 (T): H 7.420 7.420 7.319 0.101 RESID 34 (C): N 115.600 115.600 120.385 -4.785 RESID 34 (C): HA 3.960 3.960 4.257 -0.297 RESID 34 (C): H 8.990 8.990 8.236 0.754 RESID 35 (K): N 115.000 115.000 115.029 -0.029 RESID 35 (K): HA 4.850 4.850 4.882 -0.032 RESID 35 (K): CA 55.100 55.100 54.190 0.910 RESID 35 (K): H 7.310 7.310 7.714 -0.404 RESID 36 (L): N 119.000 119.000 121.530 -2.530 RESID 36 (L): H 8.630 8.630 8.705 -0.075 RESID 37 (T): N 113.100 113.100 118.105 -5.005 RESID 37 (T): HA 4.250 4.250 4.354 -0.104 RESID 37 (T): CA 59.700 59.700 60.535 -0.835 RESID 37 (T): H 8.120 8.120 8.824 -0.704 RESID 38 (P): HA 4.380 4.380 4.189 0.191 RESID 38 (P): CA 64.700 64.700 63.889 0.811 RESID 39 (G): N 113.100 113.100 113.196 -0.096 RESID 39 (G): CA 45.100 45.100 44.736 0.364 RESID 39 (G): H 8.820 8.820 8.682 0.138 RESID 40 (S): N 117.600 117.600 114.820 2.780 RESID 40 (S): HA 4.520 4.520 4.709 -0.189 RESID 40 (S): CA 59.000 59.000 57.458 1.542 RESID 40 (S): CB 63.700 63.700 65.520 -1.820 RESID 40 (S): H 8.200 8.200 7.749 0.451 RESID 41 (Q): N 120.700 120.700 122.344 -1.644 RESID 41 (Q): HA 4.070 4.070 4.294 -0.224 RESID 41 (Q): CA 55.100 55.100 55.750 -0.650 RESID 41 (Q): CB 30.100 30.100 31.699 -1.599 RESID 41 (Q): H 9.150 9.150 8.464 0.686 RESID 42 (C): N 113.300 113.300 115.190 -1.890 RESID 42 (C): HA 4.530 4.530 4.066 0.464 RESID 42 (C): CA 53.600 53.600 56.286 -2.686 RESID 42 (C): H 7.630 7.630 7.330 0.300 RESID 43 (N): N 115.000 115.000 116.734 -1.734 RESID 43 (N): HA 4.880 4.880 4.655 0.225 RESID 43 (N): CA 53.000 53.000 53.587 -0.587 RESID 43 (N): H 8.840 8.840 8.921 -0.081 RESID 44 (Y): N 117.400 117.400 118.889 -1.489 RESID 44 (Y): HA 4.920 4.920 4.695 0.225 RESID 44 (Y): CA 56.100 56.100 57.927 -1.827 RESID 44 (Y): CB 41.000 41.000 40.078 0.922 RESID 44 (Y): H 7.780 7.780 7.379 0.401 RESID 45 (G): N 109.700 109.700 112.740 -3.040 RESID 45 (G): CA 44.300 44.300 44.708 -0.408 RESID 45 (G): H 8.130 8.130 7.789 0.341 RESID 46 (E): N 120.800 120.800 120.344 0.456 RESID 46 (E): HA 4.300 4.300 4.145 0.155 RESID 46 (E): CA 58.500 58.500 58.658 -0.158 RESID 46 (E): CB 29.300 29.300 29.724 -0.423 RESID 46 (E): H 9.240 9.240 8.657 0.583 RESID 47 (C): N 112.400 112.400 116.994 -4.594 RESID 47 (C): HA 4.860 4.860 4.388 0.472 RESID 47 (C): CA 57.100 57.100 59.770 -2.670 RESID 47 (C): CB 41.200 41.200 26.525 14.675 RESID 47 (C): H 8.540 8.540 7.427 1.113 RESID 48 (C): N 123.200 123.200 121.706 1.494 RESID 48 (C): HA 5.170 5.170 4.388 0.782 RESID 48 (C): CA 54.700 54.700 59.708 -5.008 RESID 48 (C): CB 45.700 45.700 26.904 18.796 RESID 48 (C): H 7.850 7.850 8.133 -0.283 RESID 49 (D): N 127.700 127.700 127.132 0.568 RESID 49 (D): HA 4.930 4.930 4.658 0.272 RESID 49 (D): CA 53.500 53.500 54.093 -0.593 RESID 49 (D): CB 42.400 42.400 42.631 -0.231 RESID 49 (D): H 9.700 9.700 8.691 1.009 RESID 50 (Q): N 126.800 126.800 122.792 4.008 RESID 50 (Q): HA 3.950 3.950 3.950 0.000 RESID 50 (Q): CA 56.800 56.800 56.875 -0.075 RESID 50 (Q): CB 26.500 26.500 27.322 -0.822 RESID 50 (Q): H 9.500 9.500 8.900 0.600 RESID 51 (C): N 105.800 105.800 112.603 -6.803 RESID 51 (C): HA 4.640 4.640 4.149 0.491 RESID 51 (C): CB 43.200 43.200 25.034 18.166 RESID 51 (C): H 8.660 8.660 8.427 0.233 RESID 52 (R): N 121.000 121.000 117.853 3.147 RESID 52 (R): HA 4.680 4.680 4.581 0.099 RESID 52 (R): CA 55.300 55.300 53.966 1.334 RESID 52 (R): CB 33.100 33.100 34.120 -1.020 RESID 52 (R): H 7.980 7.980 7.258 0.722 RESID 53 (F): N 120.300 120.300 121.647 -1.347 RESID 53 (F): HA 5.040 5.040 4.616 0.424 RESID 53 (F): CA 56.100 56.100 57.104 -1.004 RESID 53 (F): CB 38.200 38.200 39.202 -1.002 RESID 53 (F): H 8.400 8.400 8.523 -0.123 RESID 54 (K): N 123.300 123.300 125.653 -2.353 RESID 54 (K): HA 4.260 4.260 4.178 0.082 RESID 54 (K): CA 57.500 57.500 56.648 0.852 RESID 54 (K): CB 34.200 34.200 32.401 1.799 RESID 54 (K): H 8.530 8.530 8.841 -0.311 RESID 55 (K): N 119.400 119.400 125.077 -5.677 RESID 55 (K): HA 4.110 4.110 4.009 0.101 RESID 55 (K): CA 56.500 56.500 57.086 -0.586 RESID 55 (K): CB 33.300 33.300 33.142 0.158 RESID 55 (K): H 8.440 8.440 8.234 0.206 RESID 56 (A): N 126.700 126.700 127.265 -0.565 RESID 56 (A): HA 3.930 3.930 4.041 -0.111 RESID 56 (A): CA 52.900 52.900 53.709 -0.809 RESID 56 (A): CB 18.100 18.100 18.189 -0.089 RESID 56 (A): H 8.930 8.930 8.549 0.381 RESID 57 (G): N 109.300 109.300 111.559 -2.259 RESID 57 (G): CA 45.100 45.100 44.843 0.257 RESID 57 (G): H 8.460 8.460 8.435 0.025 RESID 58 (T): N 117.200 117.200 120.236 -3.036 RESID 58 (T): HA 4.260 4.260 4.464 -0.204 RESID 58 (T): CA 63.300 63.300 63.025 0.275 RESID 58 (T): CB 69.600 69.600 69.134 0.466 RESID 58 (T): H 7.660 7.660 7.782 -0.122 RESID 59 (V): N 130.400 130.400 126.719 3.681 RESID 59 (V): HA 3.900 3.900 4.015 -0.115 RESID 59 (V): CA 64.400 64.400 62.791 1.609 RESID 59 (V): CB 31.900 31.900 32.344 -0.444 RESID 59 (V): H 9.190 9.190 8.594 0.596 RESID 60 (C): N 121.800 121.800 127.001 -5.201 RESID 60 (C): HA 5.050 5.050 4.571 0.479 RESID 60 (C): CA 54.400 54.400 58.501 -4.101 RESID 60 (C): CB 43.000 43.000 27.631 15.369 RESID 60 (C): H 9.130 9.130 8.253 0.877 RESID 61 (R): N 124.100 124.100 118.669 5.431 RESID 61 (R): HA 4.360 4.360 4.688 -0.328 RESID 61 (R): H 7.580 7.580 7.339 0.241 RESID 62 (I): N 126.200 126.200 118.020 8.180 RESID 62 (I): HA 4.090 4.090 4.674 -0.584 RESID 62 (I): CA 60.300 60.300 60.661 -0.361 RESID 62 (I): CB 38.700 38.700 41.066 -2.366 RESID 62 (I): H 8.490 8.490 8.445 0.045 RESID 63 (A): N 129.400 129.400 132.528 -3.128 RESID 63 (A): HA 4.310 4.310 4.146 0.164 RESID 63 (A): CA 51.900 51.900 54.749 -2.849 RESID 63 (A): CB 20.600 20.600 18.939 1.661 RESID 63 (A): H 8.100 8.100 8.924 -0.824 RESID 64 (R): N 120.500 120.500 117.155 3.345 RESID 64 (R): HA 4.290 4.290 4.354 -0.064 RESID 64 (R): CA 56.200 56.200 56.199 0.001 RESID 64 (R): CB 30.500 30.500 30.650 -0.150 RESID 64 (R): H 8.140 8.140 8.541 -0.401 RESID 65 (G): N 110.500 110.500 110.602 -0.102 RESID 65 (G): CA 45.100 45.100 45.118 -0.018 RESID 65 (G): H 8.040 8.040 7.892 0.148 RESID 66 (D): N 120.700 120.700 120.344 0.356 RESID 66 (D): HA 4.610 4.610 4.718 -0.108 RESID 66 (D): CA 53.300 53.300 53.198 0.102 RESID 66 (D): CB 37.600 37.600 40.154 -2.554 RESID 66 (D): H 8.380 8.380 7.018 1.362 RESID 67 (W): N 120.100 120.100 123.380 -3.280 RESID 67 (W): HA 4.760 4.760 4.981 -0.221 RESID 67 (W): CA 57.200 57.200 57.930 -0.730 RESID 67 (W): CB 29.100 29.100 29.709 -0.609 RESID 67 (W): H 7.950 7.950 7.821 0.129 RESID 68 (N): N 118.400 118.400 117.432 0.968 RESID 68 (N): HA 4.790 4.790 4.949 -0.159 RESID 68 (N): CA 52.800 52.800 53.586 -0.786 RESID 68 (N): CB 39.300 39.300 40.622 -1.322 RESID 68 (N): H 8.180 8.180 8.619 -0.439 RESID 69 (D): N 118.500 118.500 119.391 -0.891 RESID 69 (D): HA 4.620 4.620 4.494 0.126 RESID 69 (D): CA 53.200 53.200 56.276 -3.076 RESID 69 (D): CB 38.000 38.000 41.208 -3.208 RESID 69 (D): H 8.130 8.130 8.459 -0.329 RESID 70 (D): N 120.500 120.500 120.235 0.265 RESID 70 (D): HA 5.100 5.100 5.225 -0.125 RESID 70 (D): CA 52.500 52.500 52.746 -0.246 RESID 70 (D): CB 42.600 42.600 42.902 -0.302 RESID 70 (D): H 8.140 8.140 8.346 -0.206 RESID 71 (Y): N 118.900 118.900 123.811 -4.911 RESID 71 (Y): HA 5.210 5.210 5.050 0.160 RESID 71 (Y): CA 56.300 56.300 57.076 -0.776 RESID 71 (Y): CB 42.200 42.200 42.598 -0.398 RESID 71 (Y): H 8.450 8.450 8.369 0.081 RESID 72 (C): N 119.800 119.800 123.452 -3.652 RESID 72 (C): HA 4.900 4.900 4.389 0.511 RESID 72 (C): CA 53.400 53.400 60.066 -6.666 RESID 72 (C): CB 37.200 37.200 29.139 8.061 RESID 72 (C): H 9.330 9.330 8.838 0.492 RESID 73 (T): N 112.700 112.700 114.999 -2.299 RESID 73 (T): HA 4.440 4.440 4.419 0.021 RESID 73 (T): CA 62.300 62.300 60.563 1.737 RESID 73 (T): CB 71.300 71.300 69.028 2.272 RESID 73 (T): H 9.980 9.980 8.749 1.231 RESID 74 (G): N 111.500 111.500 111.239 0.261 RESID 74 (G): CA 45.300 45.300 46.705 -1.405 RESID 74 (G): H 8.530 8.530 7.762 0.768 RESID 75 (K): N 115.800 115.800 115.492 0.308 RESID 75 (K): HA 4.090 4.090 4.598 -0.508 RESID 75 (K): CA 55.100 55.100 55.770 -0.670 RESID 75 (K): CB 34.200 34.200 34.663 -0.463 RESID 75 (K): H 7.880 7.880 7.402 0.478 RESID 76 (S): N 111.000 111.000 113.910 -2.910 RESID 76 (S): HA 4.200 4.200 3.990 0.210 RESID 76 (S): CA 61.300 61.300 56.558 4.742 RESID 76 (S): CB 64.300 64.300 65.486 -1.186 RESID 76 (S): H 6.510 6.510 7.111 -0.601 RESID 77 (S): N 117.300 117.300 115.189 2.111 RESID 77 (S): HA 4.210 4.210 4.367 -0.157 RESID 77 (S): CA 59.800 59.800 58.453 1.347 RESID 77 (S): CB 64.400 64.400 63.501 0.900 RESID 77 (S): H 9.070 9.070 8.346 0.724 RESID 78 (D): N 122.100 122.100 120.452 1.648 RESID 78 (D): HA 4.950 4.950 4.734 0.216 RESID 78 (D): CA 52.400 52.400 54.169 -1.769 RESID 78 (D): CB 40.800 40.800 44.214 -3.413 RESID 78 (D): H 8.340 8.340 7.698 0.642 RESID 79 (C): N 122.300 122.300 121.884 0.416 RESID 79 (C): HA 5.320 5.320 4.790 0.530 RESID 79 (C): CA 52.000 52.000 55.639 -3.639 RESID 79 (C): CB 39.300 39.300 28.516 10.784 RESID 79 (C): H 9.010 9.010 8.628 0.382 RESID 80 (P): HA 4.420 4.420 4.527 -0.107 RESID 80 (P): CA 63.500 63.500 63.264 0.236 RESID 80 (P): CB 32.400 32.400 32.315 0.085 RESID 81 (W): N 120.500 120.500 121.476 -0.976 RESID 81 (W): HA 4.550 4.550 4.611 -0.061 RESID 81 (W): CA 56.400 56.400 54.615 1.785 RESID 81 (W): CB 29.500 29.500 28.865 0.635 RESID 81 (W): H 8.400 8.400 8.112 0.288 RESID 82 (N): N 120.400 120.400 117.243 3.157 RESID 82 (N): HA 4.750 4.750 4.317 0.433 RESID 82 (N): CA 53.100 53.100 54.119 -1.019 RESID 82 (N): CB 39.000 39.000 37.372 1.628 RESID 82 (N): H 8.040 8.040 8.484 -0.444 N HA C CA CB H RESID 3 (P): ----- -0.263 ----- 0.608 -0.315 ----- RESID 4 (V): -2.116 -0.226 ----- 2.255 -0.582 0.429 RESID 5 (C): 4.536 0.083 ----- -6.074 ----- -0.090 RESID 6 (G): 2.754 ----- ----- ----- ----- 0.629 RESID 7 (N): 2.187 -0.037 ----- ----- ----- 0.147 RESID 8 (K): -3.027 -0.653 ----- -1.144 1.931 0.724 RESID 9 (I): 1.647 -0.208 ----- 0.425 ----- -0.196 RESID 10 (L): 7.172 0.326 ----- -0.480 ----- 0.330 RESID 11 (E): 10.534 0.140 ----- ----- -3.084 -0.034 RESID 12 (Q): -1.602 -0.106 ----- 2.382 2.231 0.267 RESID 13 (G): 2.518 ----- ----- ----- ----- 0.146 RESID 14 (E): 3.089 0.391 ----- ----- -0.841 0.061 RESID 15 (D): 3.435 0.385 ----- ----- ----- 0.093 RESID 16 (C): -2.962 -0.126 ----- -4.735 ----- -0.138 RESID 17 (D): -3.745 -0.372 ----- 2.440 ----- 0.238 RESID 18 (C): 0.108 0.409 ----- -4.082 17.990 0.517 RESID 19 (G): -3.460 ----- ----- ----- ----- -0.486 RESID 20 (S): 3.590 -0.029 ----- ----- -2.583 0.955 RESID 21 (P): ----- -0.145 ----- -2.019 ----- ----- RESID 22 (A): -2.353 -0.109 ----- 0.428 -0.610 0.099 RESID 23 (N): -2.871 -0.000 ----- 1.002 1.352 -0.338 RESID 24 (C): -1.176 0.499 ----- ----- 17.494 -0.093 RESID 25 (Q): 1.860 0.305 ----- -0.482 1.573 0.857 RESID 26 (D): -0.373 0.027 ----- ----- 0.935 -0.088 RESID 27 (R): 2.739 0.227 ----- -1.257 -0.770 0.439 RESID 28 (C): 2.238 -0.039 ----- -4.745 ----- -0.223 RESID 29 (C): -0.803 -0.088 ----- ----- ----- 0.345 RESID 30 (N): 5.456 -0.316 ----- ----- -4.200 0.605 RESID 31 (A): -1.205 -0.327 ----- -0.266 0.856 -0.113 RESID 32 (A): -7.140 0.141 ----- -0.788 0.314 -0.084 RESID 33 (T): -7.040 0.092 ----- -1.128 0.692 0.101 RESID 34 (C): -4.785 -0.297 ----- ----- ----- 0.754 RESID 35 (K): -0.029 -0.032 ----- 0.910 ----- -0.404 RESID 36 (L): -2.530 ----- ----- ----- ----- -0.075 RESID 37 (T): -5.005 -0.104 ----- -0.835 ----- -0.704 RESID 38 (P): ----- 0.191 ----- 0.811 ----- ----- RESID 39 (G): -0.096 ----- ----- 0.364 ----- 0.138 RESID 40 (S): 2.780 -0.189 ----- 1.542 -1.820 0.451 RESID 41 (Q): -1.644 -0.224 ----- -0.650 -1.599 0.686 RESID 42 (C): -1.890 0.464 ----- -2.686 ----- 0.300 RESID 43 (N): -1.734 0.225 ----- -0.587 ----- -0.081 RESID 44 (Y): -1.489 0.225 ----- -1.827 0.922 0.401 RESID 45 (G): -3.040 ----- ----- -0.408 ----- 0.341 RESID 46 (E): 0.456 0.155 ----- -0.158 -0.423 0.583 RESID 47 (C): -4.594 0.472 ----- -2.670 14.675 1.113 RESID 48 (C): 1.494 0.782 ----- -5.008 18.796 -0.283 RESID 49 (D): 0.568 0.272 ----- -0.593 -0.231 1.009 RESID 50 (Q): 4.008 0.000 ----- -0.075 -0.822 0.600 RESID 51 (C): -6.803 0.491 ----- ----- 18.166 0.233 RESID 52 (R): 3.147 0.099 ----- 1.334 -1.020 0.722 RESID 53 (F): -1.347 0.424 ----- -1.004 -1.002 -0.123 RESID 54 (K): -2.353 0.082 ----- 0.852 1.799 -0.311 RESID 55 (K): -5.677 0.101 ----- -0.586 0.158 0.206 RESID 56 (A): -0.565 -0.111 ----- -0.809 -0.089 0.381 RESID 57 (G): -2.259 ----- ----- 0.257 ----- 0.025 RESID 58 (T): -3.036 -0.204 ----- 0.275 0.466 -0.122 RESID 59 (V): 3.681 -0.115 ----- 1.609 -0.444 0.596 RESID 60 (C): -5.201 0.479 ----- -4.101 15.369 0.877 RESID 61 (R): 5.431 -0.328 ----- ----- ----- 0.241 RESID 62 (I): 8.180 -0.584 ----- -0.361 -2.366 0.045 RESID 63 (A): -3.128 0.164 ----- -2.849 1.661 -0.824 RESID 64 (R): 3.345 -0.064 ----- 0.001 -0.150 -0.401 RESID 65 (G): -0.102 ----- ----- -0.018 ----- 0.148 RESID 66 (D): 0.356 -0.108 ----- 0.102 -2.554 1.362 RESID 67 (W): -3.280 -0.221 ----- -0.730 -0.609 0.129 RESID 68 (N): 0.968 -0.159 ----- -0.786 -1.322 -0.439 RESID 69 (D): -0.891 0.126 ----- -3.076 -3.208 -0.329 RESID 70 (D): 0.265 -0.125 ----- -0.246 -0.302 -0.206 RESID 71 (Y): -4.911 0.160 ----- -0.776 -0.398 0.081 RESID 72 (C): -3.652 0.511 ----- -6.666 8.061 0.492 RESID 73 (T): -2.299 0.021 ----- 1.737 2.272 1.231 RESID 74 (G): 0.261 ----- ----- -1.405 ----- 0.768 RESID 75 (K): 0.308 -0.508 ----- -0.670 -0.463 0.478 RESID 76 (S): -2.910 0.210 ----- 4.742 -1.186 -0.601 RESID 77 (S): 2.111 -0.157 ----- 1.347 0.900 0.724 RESID 78 (D): 1.648 0.216 ----- -1.769 -3.413 0.642 RESID 79 (C): 0.416 0.530 ----- -3.639 10.784 0.382 RESID 80 (P): ----- -0.107 ----- 0.236 0.085 ----- RESID 81 (W): -0.976 -0.061 ----- 1.785 0.635 0.288 RESID 82 (N): 3.157 0.433 ----- -1.019 1.628 -0.444 DATA CS_STAT_INFO N RMS: 3.492 ppm Count: 76 Average Difference: 0.259 +/- 3.506 ppm DATA CS_STAT_INFO HA RMS: 0.340 ppm Count: 88 Average Difference: -0.101 +/- 0.327 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.225 ppm Count: 65 Average Difference: 0.748 +/- 2.112 ppm DATA CS_STAT_INFO CB RMS: 6.177 ppm Count: 54 Average Difference: -1.951 +/- 5.916 ppm DATA CS_STAT_INFO HN RMS: 0.504 ppm Count: 76 Average Difference: -0.213 +/- 0.460 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.820 4.820 4.499 0.321 RESID 2 (P): CA 61.900 61.900 62.341 -0.441 RESID 3 (P): HA 4.110 4.110 4.469 -0.359 RESID 3 (P): CA 63.200 63.200 62.335 0.865 RESID 3 (P): CB 30.800 30.800 31.110 -0.310 RESID 4 (V): N 121.900 121.900 119.357 2.543 RESID 4 (V): HA 4.180 4.180 4.323 -0.143 RESID 4 (V): CA 62.700 62.700 59.913 2.787 RESID 4 (V): CB 31.800 31.800 33.144 -1.344 RESID 4 (V): H 8.200 8.200 7.644 0.556 RESID 5 (C): N 133.000 133.000 126.493 6.507 RESID 5 (C): HA 5.000 5.000 4.597 0.403 RESID 5 (C): CA 53.100 53.100 60.102 -7.002 RESID 5 (C): H 9.470 9.470 8.795 0.675 RESID 6 (G): N 121.200 121.200 117.699 3.501 RESID 6 (G): H 9.580 9.580 9.630 -0.050 RESID 7 (N): N 120.500 120.500 117.743 2.757 RESID 7 (N): HA 4.730 4.730 4.861 -0.131 RESID 7 (N): H 8.270 8.270 7.979 0.291 RESID 8 (K): N 113.600 113.600 114.533 -0.933 RESID 8 (K): HA 3.380 3.380 3.857 -0.477 RESID 8 (K): CA 56.800 56.800 58.218 -1.418 RESID 8 (K): CB 33.000 33.000 30.246 2.754 RESID 8 (K): H 8.800 8.800 8.130 0.670 RESID 9 (I): N 119.200 119.200 116.686 2.514 RESID 9 (I): HA 4.240 4.240 4.489 -0.249 RESID 9 (I): CA 59.700 59.700 59.368 0.332 RESID 9 (I): H 7.500 7.500 7.600 -0.100 RESID 10 (L): N 135.300 135.300 124.702 10.598 RESID 10 (L): HA 4.510 4.510 4.607 -0.097 RESID 10 (L): CA 55.700 55.700 55.603 0.097 RESID 10 (L): H 9.270 9.270 8.859 0.411 RESID 11 (E): N 131.700 131.700 119.630 12.070 RESID 11 (E): HA 4.610 4.610 4.408 0.202 RESID 11 (E): CB 29.100 29.100 30.731 -1.631 RESID 11 (E): H 9.070 9.070 8.803 0.267 RESID 12 (Q): N 120.500 120.500 121.297 -0.797 RESID 12 (Q): HA 4.060 4.060 4.165 -0.105 RESID 12 (Q): CA 57.800 57.800 55.721 2.079 RESID 12 (Q): CB 29.700 29.700 27.076 2.624 RESID 12 (Q): H 8.420 8.420 7.843 0.577 RESID 13 (G): N 113.400 113.400 111.215 2.185 RESID 13 (G): H 8.840 8.840 8.723 0.117 RESID 14 (E): N 119.900 119.900 118.143 1.757 RESID 14 (E): HA 4.640 4.640 4.324 0.316 RESID 14 (E): CB 29.800 29.800 30.682 -0.882 RESID 14 (E): H 8.180 8.180 8.117 0.063 RESID 15 (D): N 119.300 119.300 117.439 1.861 RESID 15 (D): HA 4.790 4.790 4.505 0.285 RESID 15 (D): H 8.790 8.790 8.833 -0.043 RESID 16 (C): N 114.200 114.200 115.675 -1.475 RESID 16 (C): HA 4.400 4.400 4.530 -0.130 RESID 16 (C): CA 53.900 53.900 58.170 -4.270 RESID 16 (C): H 7.780 7.780 7.871 -0.091 RESID 17 (D): N 116.500 116.500 120.134 -3.634 RESID 17 (D): HA 4.610 4.610 4.939 -0.329 RESID 17 (D): CA 55.300 55.300 52.583 2.717 RESID 17 (D): H 8.240 8.240 7.857 0.383 RESID 18 (C): N 121.400 121.400 119.799 1.601 RESID 18 (C): HA 5.180 5.180 4.749 0.431 RESID 18 (C): CA 54.500 54.500 58.082 -3.582 RESID 18 (C): CB 47.900 47.900 31.022 16.878 RESID 18 (C): H 9.110 9.110 8.554 0.556 RESID 19 (G): N 109.200 109.200 111.543 -2.343 RESID 19 (G): H 8.350 8.350 8.822 -0.472 RESID 20 (S): N 117.000 117.000 113.176 3.824 RESID 20 (S): HA 4.790 4.790 4.860 -0.070 RESID 20 (S): CB 62.800 62.800 65.374 -2.574 RESID 20 (S): H 8.630 8.630 7.686 0.944 RESID 21 (P): HA 4.120 4.120 4.226 -0.106 RESID 21 (P): CA 63.100 63.100 65.416 -2.316 RESID 22 (A): N 116.400 116.400 117.362 -0.962 RESID 22 (A): HA 4.190 4.190 4.367 -0.177 RESID 22 (A): CA 54.100 54.100 53.580 0.520 RESID 22 (A): CB 18.700 18.700 19.422 -0.721 RESID 22 (A): H 8.020 8.020 7.969 0.051 RESID 23 (N): N 113.600 113.600 115.708 -2.108 RESID 23 (N): HA 4.880 4.880 4.872 0.008 RESID 23 (N): CA 53.000 53.000 52.676 0.324 RESID 23 (N): CB 40.500 40.500 39.292 1.208 RESID 23 (N): H 7.620 7.620 7.910 -0.290 RESID 24 (C): N 121.000 121.000 122.879 -1.879 RESID 24 (C): HA 4.770 4.770 4.381 0.389 RESID 24 (C): CB 42.600 42.600 25.279 17.321 RESID 24 (C): H 7.790 7.790 8.057 -0.267 RESID 25 (Q): N 129.500 129.500 127.317 2.183 RESID 25 (Q): HA 4.610 4.610 4.305 0.305 RESID 25 (Q): CA 55.400 55.400 55.471 -0.071 RESID 25 (Q): CB 29.700 29.700 27.185 2.515 RESID 25 (Q): H 9.270 9.270 8.329 0.941 RESID 26 (D): N 119.600 119.600 121.701 -2.101 RESID 26 (D): HA 4.890 4.890 4.791 0.099 RESID 26 (D): CB 42.700 42.700 42.973 -0.273 RESID 26 (D): H 7.670 7.670 7.909 -0.239 RESID 27 (R): N 125.100 125.100 120.727 4.373 RESID 27 (R): HA 4.230 4.230 4.081 0.149 RESID 27 (R): CA 57.600 57.600 58.300 -0.700 RESID 27 (R): CB 29.700 29.700 29.740 -0.040 RESID 27 (R): H 9.050 9.050 8.535 0.515 RESID 28 (C): N 115.300 115.300 115.666 -0.366 RESID 28 (C): HA 4.740 4.740 4.641 0.099 RESID 28 (C): CA 52.600 52.600 57.886 -5.286 RESID 28 (C): H 7.880 7.880 7.966 -0.086 RESID 29 (C): N 118.400 118.400 118.577 -0.177 RESID 29 (C): HA 4.790 4.790 4.622 0.168 RESID 29 (C): H 7.650 7.650 7.690 -0.040 RESID 30 (N): N 127.300 127.300 121.840 5.460 RESID 30 (N): HA 4.690 4.690 5.012 -0.322 RESID 30 (N): CB 37.600 37.600 41.772 -4.172 RESID 30 (N): H 9.040 9.040 8.052 0.988 RESID 31 (A): N 128.800 128.800 129.744 -0.944 RESID 31 (A): HA 4.310 4.310 4.633 -0.323 RESID 31 (A): CA 54.200 54.200 54.334 -0.134 RESID 31 (A): CB 19.700 19.700 18.843 0.857 RESID 31 (A): H 8.510 8.510 8.744 -0.234 RESID 32 (A): N 113.300 113.300 119.217 -5.917 RESID 32 (A): HA 4.220 4.220 4.023 0.197 RESID 32 (A): CA 53.700 53.700 54.147 -0.447 RESID 32 (A): CB 19.300 19.300 18.823 0.477 RESID 32 (A): H 8.150 8.150 8.069 0.081 RESID 33 (T): N 104.100 104.100 109.635 -5.535 RESID 33 (T): HA 4.540 4.540 4.463 0.077 RESID 33 (T): CA 60.500 60.500 61.593 -1.093 RESID 33 (T): CB 70.900 70.900 70.133 0.767 RESID 33 (T): H 7.420 7.420 7.278 0.142 RESID 34 (C): N 115.600 115.600 119.882 -4.282 RESID 34 (C): HA 3.960 3.960 4.205 -0.245 RESID 34 (C): H 8.990 8.990 8.215 0.775 RESID 35 (K): N 115.000 115.000 116.877 -1.877 RESID 35 (K): HA 4.850 4.850 4.896 -0.046 RESID 35 (K): CA 55.100 55.100 54.959 0.141 RESID 35 (K): H 7.310 7.310 7.658 -0.348 RESID 36 (L): N 119.000 119.000 123.327 -4.327 RESID 36 (L): H 8.630 8.630 8.564 0.066 RESID 37 (T): N 113.100 113.100 116.198 -3.098 RESID 37 (T): HA 4.250 4.250 4.668 -0.418 RESID 37 (T): CA 59.700 59.700 58.901 0.799 RESID 37 (T): H 8.120 8.120 8.252 -0.132 RESID 38 (P): HA 4.380 4.380 4.256 0.124 RESID 38 (P): CA 64.700 64.700 64.679 0.021 RESID 39 (G): N 113.100 113.100 112.845 0.255 RESID 39 (G): CA 45.100 45.100 44.721 0.379 RESID 39 (G): H 8.820 8.820 8.566 0.254 RESID 40 (S): N 117.600 117.600 117.041 0.559 RESID 40 (S): HA 4.520 4.520 4.978 -0.458 RESID 40 (S): CA 59.000 59.000 57.366 1.634 RESID 40 (S): CB 63.700 63.700 64.409 -0.709 RESID 40 (S): H 8.200 8.200 8.022 0.178 RESID 41 (Q): N 120.700 120.700 122.605 -1.905 RESID 41 (Q): HA 4.070 4.070 4.265 -0.195 RESID 41 (Q): CA 55.100 55.100 56.325 -1.225 RESID 41 (Q): CB 30.100 30.100 30.555 -0.455 RESID 41 (Q): H 9.150 9.150 8.377 0.773 RESID 42 (C): N 113.300 113.300 119.362 -6.062 RESID 42 (C): HA 4.530 4.530 4.468 0.062 RESID 42 (C): CA 53.600 53.600 57.820 -4.220 RESID 42 (C): H 7.630 7.630 7.103 0.527 RESID 43 (N): N 115.000 115.000 125.571 -10.571 RESID 43 (N): HA 4.880 4.880 4.735 0.145 RESID 43 (N): CA 53.000 53.000 53.531 -0.531 RESID 43 (N): H 8.840 8.840 8.927 -0.087 RESID 44 (Y): N 117.400 117.400 116.624 0.776 RESID 44 (Y): HA 4.920 4.920 4.735 0.185 RESID 44 (Y): CA 56.100 56.100 57.910 -1.810 RESID 44 (Y): CB 41.000 41.000 39.686 1.314 RESID 44 (Y): H 7.780 7.780 7.540 0.240 RESID 45 (G): N 109.700 109.700 112.415 -2.715 RESID 45 (G): CA 44.300 44.300 44.909 -0.609 RESID 45 (G): H 8.130 8.130 8.241 -0.111 RESID 46 (E): N 120.800 120.800 119.849 0.951 RESID 46 (E): HA 4.300 4.300 4.125 0.175 RESID 46 (E): CA 58.500 58.500 58.791 -0.291 RESID 46 (E): CB 29.300 29.300 29.710 -0.410 RESID 46 (E): H 9.240 9.240 8.533 0.707 RESID 47 (C): N 112.400 112.400 117.265 -4.865 RESID 47 (C): HA 4.860 4.860 4.376 0.484 RESID 47 (C): CA 57.100 57.100 59.602 -2.502 RESID 47 (C): CB 41.200 41.200 26.458 14.742 RESID 47 (C): H 8.540 8.540 7.392 1.148 RESID 48 (C): N 123.200 123.200 119.697 3.503 RESID 48 (C): HA 5.170 5.170 4.609 0.561 RESID 48 (C): CA 54.700 54.700 59.866 -5.166 RESID 48 (C): CB 45.700 45.700 26.296 19.404 RESID 48 (C): H 7.850 7.850 7.465 0.385 RESID 49 (D): N 127.700 127.700 123.167 4.533 RESID 49 (D): HA 4.930 4.930 4.633 0.297 RESID 49 (D): CA 53.500 53.500 54.283 -0.783 RESID 49 (D): CB 42.400 42.400 42.819 -0.419 RESID 49 (D): H 9.700 9.700 8.518 1.182 RESID 50 (Q): N 126.800 126.800 125.672 1.128 RESID 50 (Q): HA 3.950 3.950 4.037 -0.087 RESID 50 (Q): CA 56.800 56.800 56.689 0.111 RESID 50 (Q): CB 26.500 26.500 27.238 -0.738 RESID 50 (Q): H 9.500 9.500 9.034 0.466 RESID 51 (C): N 105.800 105.800 112.794 -6.994 RESID 51 (C): HA 4.640 4.640 4.397 0.243 RESID 51 (C): CB 43.200 43.200 25.061 18.139 RESID 51 (C): H 8.660 8.660 8.551 0.109 RESID 52 (R): N 121.000 121.000 116.971 4.029 RESID 52 (R): HA 4.680 4.680 4.391 0.289 RESID 52 (R): CA 55.300 55.300 54.012 1.288 RESID 52 (R): CB 33.100 33.100 34.227 -1.127 RESID 52 (R): H 7.980 7.980 7.093 0.887 RESID 53 (F): N 120.300 120.300 120.707 -0.407 RESID 53 (F): HA 5.040 5.040 4.584 0.456 RESID 53 (F): CA 56.100 56.100 56.762 -0.662 RESID 53 (F): CB 38.200 38.200 39.014 -0.814 RESID 53 (F): H 8.400 8.400 8.352 0.048 RESID 54 (K): N 123.300 123.300 125.057 -1.757 RESID 54 (K): HA 4.260 4.260 4.169 0.091 RESID 54 (K): CA 57.500 57.500 56.124 1.375 RESID 54 (K): CB 34.200 34.200 31.745 2.455 RESID 54 (K): H 8.530 8.530 8.722 -0.192 RESID 55 (K): N 119.400 119.400 124.867 -5.467 RESID 55 (K): HA 4.110 4.110 3.957 0.153 RESID 55 (K): CA 56.500 56.500 56.829 -0.329 RESID 55 (K): CB 33.300 33.300 33.189 0.111 RESID 55 (K): H 8.440 8.440 8.213 0.227 RESID 56 (A): N 126.700 126.700 128.507 -1.807 RESID 56 (A): HA 3.930 3.930 3.994 -0.064 RESID 56 (A): CA 52.900 52.900 53.582 -0.682 RESID 56 (A): CB 18.100 18.100 18.461 -0.361 RESID 56 (A): H 8.930 8.930 8.717 0.213 RESID 57 (G): N 109.300 109.300 111.939 -2.639 RESID 57 (G): CA 45.100 45.100 44.820 0.280 RESID 57 (G): H 8.460 8.460 8.458 0.002 RESID 58 (T): N 117.200 117.200 120.180 -2.980 RESID 58 (T): HA 4.260 4.260 4.376 -0.116 RESID 58 (T): CA 63.300 63.300 63.213 0.087 RESID 58 (T): CB 69.600 69.600 69.181 0.419 RESID 58 (T): H 7.660 7.660 7.734 -0.074 RESID 59 (V): N 130.400 130.400 127.582 2.818 RESID 59 (V): HA 3.900 3.900 3.625 0.275 RESID 59 (V): CA 64.400 64.400 62.269 2.131 RESID 59 (V): CB 31.900 31.900 31.651 0.249 RESID 59 (V): H 9.190 9.190 8.656 0.534 RESID 60 (C): N 121.800 121.800 127.104 -5.304 RESID 60 (C): HA 5.050 5.050 4.571 0.479 RESID 60 (C): CA 54.400 54.400 57.971 -3.571 RESID 60 (C): CB 43.000 43.000 28.544 14.456 RESID 60 (C): H 9.130 9.130 8.305 0.825 RESID 61 (R): N 124.100 124.100 117.947 6.153 RESID 61 (R): HA 4.360 4.360 4.645 -0.285 RESID 61 (R): H 7.580 7.580 7.271 0.309 RESID 62 (I): N 126.200 126.200 116.767 9.433 RESID 62 (I): HA 4.090 4.090 4.532 -0.442 RESID 62 (I): CA 60.300 60.300 60.562 -0.262 RESID 62 (I): CB 38.700 38.700 40.841 -2.141 RESID 62 (I): H 8.490 8.490 8.472 0.018 RESID 63 (A): N 129.400 129.400 132.678 -3.278 RESID 63 (A): HA 4.310 4.310 4.269 0.041 RESID 63 (A): CA 51.900 51.900 55.082 -3.182 RESID 63 (A): CB 20.600 20.600 19.470 1.130 RESID 63 (A): H 8.100 8.100 8.994 -0.894 RESID 64 (R): N 120.500 120.500 117.912 2.588 RESID 64 (R): HA 4.290 4.290 4.393 -0.103 RESID 64 (R): CA 56.200 56.200 56.260 -0.060 RESID 64 (R): CB 30.500 30.500 30.594 -0.094 RESID 64 (R): H 8.140 8.140 8.624 -0.484 RESID 65 (G): N 110.500 110.500 109.325 1.175 RESID 65 (G): CA 45.100 45.100 45.110 -0.010 RESID 65 (G): H 8.040 8.040 7.905 0.135 RESID 66 (D): N 120.700 120.700 120.872 -0.172 RESID 66 (D): HA 4.610 4.610 4.801 -0.191 RESID 66 (D): CA 53.300 53.300 53.797 -0.497 RESID 66 (D): CB 37.600 37.600 41.019 -3.419 RESID 66 (D): H 8.380 8.380 6.855 1.525 RESID 67 (W): N 120.100 120.100 123.334 -3.234 RESID 67 (W): HA 4.760 4.760 4.958 -0.198 RESID 67 (W): CA 57.200 57.200 58.228 -1.028 RESID 67 (W): CB 29.100 29.100 29.442 -0.342 RESID 67 (W): H 7.950 7.950 7.891 0.059 RESID 68 (N): N 118.400 118.400 117.867 0.533 RESID 68 (N): HA 4.790 4.790 4.954 -0.164 RESID 68 (N): CA 52.800 52.800 53.736 -0.936 RESID 68 (N): CB 39.300 39.300 40.387 -1.087 RESID 68 (N): H 8.180 8.180 8.545 -0.365 RESID 69 (D): N 118.500 118.500 118.535 -0.035 RESID 69 (D): HA 4.620 4.620 4.459 0.161 RESID 69 (D): CA 53.200 53.200 56.087 -2.887 RESID 69 (D): CB 38.000 38.000 41.094 -3.094 RESID 69 (D): H 8.130 8.130 8.558 -0.428 RESID 70 (D): N 120.500 120.500 121.013 -0.513 RESID 70 (D): HA 5.100 5.100 4.756 0.344 RESID 70 (D): CA 52.500 52.500 54.483 -1.983 RESID 70 (D): CB 42.600 42.600 41.967 0.633 RESID 70 (D): H 8.140 8.140 8.297 -0.157 RESID 71 (Y): N 118.900 118.900 123.761 -4.861 RESID 71 (Y): HA 5.210 5.210 4.874 0.336 RESID 71 (Y): CA 56.300 56.300 57.359 -1.059 RESID 71 (Y): CB 42.200 42.200 43.006 -0.806 RESID 71 (Y): H 8.450 8.450 8.686 -0.236 RESID 72 (C): N 119.800 119.800 120.416 -0.616 RESID 72 (C): HA 4.900 4.900 4.509 0.391 RESID 72 (C): CA 53.400 53.400 59.534 -6.134 RESID 72 (C): CB 37.200 37.200 29.212 7.988 RESID 72 (C): H 9.330 9.330 8.546 0.784 RESID 73 (T): N 112.700 112.700 112.871 -0.171 RESID 73 (T): HA 4.440 4.440 4.427 0.013 RESID 73 (T): CA 62.300 62.300 61.143 1.157 RESID 73 (T): CB 71.300 71.300 69.443 1.857 RESID 73 (T): H 9.980 9.980 8.848 1.132 RESID 74 (G): N 111.500 111.500 111.643 -0.143 RESID 74 (G): CA 45.300 45.300 46.635 -1.335 RESID 74 (G): H 8.530 8.530 8.064 0.466 RESID 75 (K): N 115.800 115.800 114.666 1.134 RESID 75 (K): HA 4.090 4.090 4.479 -0.389 RESID 75 (K): CA 55.100 55.100 55.783 -0.683 RESID 75 (K): CB 34.200 34.200 34.858 -0.658 RESID 75 (K): H 7.880 7.880 7.284 0.596 RESID 76 (S): N 111.000 111.000 113.372 -2.372 RESID 76 (S): HA 4.200 4.200 3.554 0.646 RESID 76 (S): CA 61.300 61.300 55.845 5.455 RESID 76 (S): CB 64.300 64.300 65.843 -1.543 RESID 76 (S): H 6.510 6.510 6.996 -0.486 RESID 77 (S): N 117.300 117.300 114.686 2.614 RESID 77 (S): HA 4.210 4.210 4.472 -0.262 RESID 77 (S): CA 59.800 59.800 58.555 1.245 RESID 77 (S): CB 64.400 64.400 63.533 0.867 RESID 77 (S): H 9.070 9.070 8.315 0.755 RESID 78 (D): N 122.100 122.100 119.119 2.981 RESID 78 (D): HA 4.950 4.950 4.685 0.265 RESID 78 (D): CA 52.400 52.400 52.746 -0.346 RESID 78 (D): CB 40.800 40.800 43.282 -2.482 RESID 78 (D): H 8.340 8.340 7.748 0.592 RESID 79 (C): N 122.300 122.300 116.160 6.140 RESID 79 (C): HA 5.320 5.320 4.801 0.519 RESID 79 (C): CA 52.000 52.000 54.471 -2.471 RESID 79 (C): CB 39.300 39.300 27.186 12.114 RESID 79 (C): H 9.010 9.010 8.207 0.803 RESID 80 (P): HA 4.420 4.420 4.015 0.405 RESID 80 (P): CA 63.500 63.500 62.709 0.791 RESID 80 (P): CB 32.400 32.400 32.574 -0.173 RESID 81 (W): N 120.500 120.500 122.077 -1.577 RESID 81 (W): HA 4.550 4.550 4.168 0.382 RESID 81 (W): CA 56.400 56.400 58.459 -2.059 RESID 81 (W): CB 29.500 29.500 28.509 0.992 RESID 81 (W): H 8.400 8.400 7.276 1.124 RESID 82 (N): N 120.400 120.400 112.601 7.799 RESID 82 (N): HA 4.750 4.750 4.471 0.279 RESID 82 (N): CA 53.100 53.100 53.328 -0.228 RESID 82 (N): CB 39.000 39.000 37.912 1.088 RESID 82 (N): H 8.040 8.040 8.274 -0.234 N HA C CA CB H RESID 3 (P): ----- -0.359 ----- 0.865 -0.310 ----- RESID 4 (V): 2.543 -0.143 ----- 2.787 -1.344 0.556 RESID 5 (C): 6.507 0.403 ----- -7.002 ----- 0.675 RESID 6 (G): 3.501 ----- ----- ----- ----- -0.050 RESID 7 (N): 2.757 -0.131 ----- ----- ----- 0.291 RESID 8 (K): -0.933 -0.477 ----- -1.418 2.754 0.670 RESID 9 (I): 2.514 -0.249 ----- 0.332 ----- -0.100 RESID 10 (L): 10.598 -0.097 ----- 0.097 ----- 0.411 RESID 11 (E): 12.070 0.202 ----- ----- -1.631 0.267 RESID 12 (Q): -0.797 -0.105 ----- 2.079 2.624 0.577 RESID 13 (G): 2.185 ----- ----- ----- ----- 0.117 RESID 14 (E): 1.757 0.316 ----- ----- -0.882 0.063 RESID 15 (D): 1.861 0.285 ----- ----- ----- -0.043 RESID 16 (C): -1.475 -0.130 ----- -4.270 ----- -0.091 RESID 17 (D): -3.634 -0.329 ----- 2.717 ----- 0.383 RESID 18 (C): 1.601 0.431 ----- -3.582 16.878 0.556 RESID 19 (G): -2.343 ----- ----- ----- ----- -0.472 RESID 20 (S): 3.824 -0.070 ----- ----- -2.574 0.944 RESID 21 (P): ----- -0.106 ----- -2.316 ----- ----- RESID 22 (A): -0.962 -0.177 ----- 0.520 -0.721 0.051 RESID 23 (N): -2.108 0.008 ----- 0.324 1.208 -0.290 RESID 24 (C): -1.879 0.389 ----- ----- 17.321 -0.267 RESID 25 (Q): 2.183 0.305 ----- -0.071 2.515 0.941 RESID 26 (D): -2.101 0.099 ----- ----- -0.273 -0.239 RESID 27 (R): 4.373 0.149 ----- -0.700 -0.040 0.515 RESID 28 (C): -0.366 0.099 ----- -5.286 ----- -0.086 RESID 29 (C): -0.177 0.168 ----- ----- ----- -0.040 RESID 30 (N): 5.460 -0.322 ----- ----- -4.172 0.988 RESID 31 (A): -0.944 -0.323 ----- -0.134 0.857 -0.234 RESID 32 (A): -5.917 0.197 ----- -0.447 0.477 0.081 RESID 33 (T): -5.535 0.077 ----- -1.093 0.767 0.142 RESID 34 (C): -4.282 -0.245 ----- ----- ----- 0.775 RESID 35 (K): -1.877 -0.046 ----- 0.141 ----- -0.348 RESID 36 (L): -4.327 ----- ----- ----- ----- 0.066 RESID 37 (T): -3.098 -0.418 ----- 0.799 ----- -0.132 RESID 38 (P): ----- 0.124 ----- 0.021 ----- ----- RESID 39 (G): 0.255 ----- ----- 0.379 ----- 0.254 RESID 40 (S): 0.559 -0.458 ----- 1.634 -0.709 0.178 RESID 41 (Q): -1.905 -0.195 ----- -1.225 -0.455 0.773 RESID 42 (C): -6.062 0.062 ----- -4.220 ----- 0.527 RESID 43 (N): -10.571 0.145 ----- -0.531 ----- -0.087 RESID 44 (Y): 0.776 0.185 ----- -1.810 1.314 0.240 RESID 45 (G): -2.715 ----- ----- -0.609 ----- -0.111 RESID 46 (E): 0.951 0.175 ----- -0.291 -0.410 0.707 RESID 47 (C): -4.865 0.484 ----- -2.502 14.742 1.148 RESID 48 (C): 3.503 0.561 ----- -5.166 19.404 0.385 RESID 49 (D): 4.533 0.297 ----- -0.783 -0.419 1.182 RESID 50 (Q): 1.128 -0.087 ----- 0.111 -0.738 0.466 RESID 51 (C): -6.994 0.243 ----- ----- 18.139 0.109 RESID 52 (R): 4.029 0.289 ----- 1.288 -1.127 0.887 RESID 53 (F): -0.407 0.456 ----- -0.662 -0.814 0.048 RESID 54 (K): -1.757 0.091 ----- 1.375 2.455 -0.192 RESID 55 (K): -5.467 0.153 ----- -0.329 0.111 0.227 RESID 56 (A): -1.807 -0.064 ----- -0.682 -0.361 0.213 RESID 57 (G): -2.639 ----- ----- 0.280 ----- 0.002 RESID 58 (T): -2.980 -0.116 ----- 0.087 0.419 -0.074 RESID 59 (V): 2.818 0.275 ----- 2.131 0.249 0.534 RESID 60 (C): -5.304 0.479 ----- -3.571 14.456 0.825 RESID 61 (R): 6.153 -0.285 ----- ----- ----- 0.309 RESID 62 (I): 9.433 -0.442 ----- -0.262 -2.141 0.018 RESID 63 (A): -3.278 0.041 ----- -3.182 1.130 -0.894 RESID 64 (R): 2.588 -0.103 ----- -0.060 -0.094 -0.484 RESID 65 (G): 1.175 ----- ----- -0.010 ----- 0.135 RESID 66 (D): -0.172 -0.191 ----- -0.497 -3.419 1.525 RESID 67 (W): -3.234 -0.198 ----- -1.028 -0.342 0.059 RESID 68 (N): 0.533 -0.164 ----- -0.936 -1.087 -0.365 RESID 69 (D): -0.035 0.161 ----- -2.887 -3.094 -0.428 RESID 70 (D): -0.513 0.344 ----- -1.983 0.633 -0.157 RESID 71 (Y): -4.861 0.336 ----- -1.059 -0.806 -0.236 RESID 72 (C): -0.616 0.391 ----- -6.134 7.988 0.784 RESID 73 (T): -0.171 0.013 ----- 1.157 1.857 1.132 RESID 74 (G): -0.143 ----- ----- -1.335 ----- 0.466 RESID 75 (K): 1.134 -0.389 ----- -0.683 -0.658 0.596 RESID 76 (S): -2.372 0.646 ----- 5.455 -1.543 -0.486 RESID 77 (S): 2.614 -0.262 ----- 1.245 0.867 0.755 RESID 78 (D): 2.981 0.265 ----- -0.346 -2.482 0.592 RESID 79 (C): 6.140 0.519 ----- -2.471 12.114 0.803 RESID 80 (P): ----- 0.405 ----- 0.791 -0.173 ----- RESID 81 (W): -1.577 0.382 ----- -2.059 0.992 1.124 RESID 82 (N): 7.799 0.279 ----- -0.228 1.088 -0.234 DATA CS_STAT_INFO N RMS: 4.047 ppm Count: 76 Average Difference: -0.127 +/- 4.072 ppm DATA CS_STAT_INFO HA RMS: 0.336 ppm Count: 88 Average Difference: -0.112 +/- 0.318 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.253 ppm Count: 65 Average Difference: 0.734 +/- 2.147 ppm DATA CS_STAT_INFO CB RMS: 6.143 ppm Count: 54 Average Difference: -2.047 +/- 5.846 ppm DATA CS_STAT_INFO HN RMS: 0.546 ppm Count: 76 Average Difference: -0.262 +/- 0.482 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.820 4.820 4.633 0.187 RESID 2 (P): CA 61.900 61.900 62.073 -0.173 RESID 3 (P): HA 4.110 4.110 4.368 -0.258 RESID 3 (P): CA 63.200 63.200 62.742 0.458 RESID 3 (P): CB 30.800 30.800 30.282 0.518 RESID 4 (V): N 121.900 121.900 120.755 1.145 RESID 4 (V): HA 4.180 4.180 4.255 -0.075 RESID 4 (V): CA 62.700 62.700 59.846 2.854 RESID 4 (V): CB 31.800 31.800 34.670 -2.870 RESID 4 (V): H 8.200 8.200 8.151 0.049 RESID 5 (C): N 133.000 133.000 125.144 7.856 RESID 5 (C): HA 5.000 5.000 4.758 0.242 RESID 5 (C): CA 53.100 53.100 59.134 -6.034 RESID 5 (C): H 9.470 9.470 8.639 0.831 RESID 6 (G): N 121.200 121.200 116.935 4.265 RESID 6 (G): H 9.580 9.580 8.696 0.884 RESID 7 (N): N 120.500 120.500 118.061 2.439 RESID 7 (N): HA 4.730 4.730 4.749 -0.019 RESID 7 (N): H 8.270 8.270 7.912 0.358 RESID 8 (K): N 113.600 113.600 117.053 -3.453 RESID 8 (K): HA 3.380 3.380 3.990 -0.610 RESID 8 (K): CA 56.800 56.800 57.827 -1.027 RESID 8 (K): CB 33.000 33.000 31.632 1.368 RESID 8 (K): H 8.800 8.800 8.279 0.521 RESID 9 (I): N 119.200 119.200 118.003 1.197 RESID 9 (I): HA 4.240 4.240 4.251 -0.011 RESID 9 (I): CA 59.700 59.700 59.684 0.016 RESID 9 (I): H 7.500 7.500 7.559 -0.059 RESID 10 (L): N 135.300 135.300 123.960 11.340 RESID 10 (L): HA 4.510 4.510 4.422 0.088 RESID 10 (L): CA 55.700 55.700 54.082 1.618 RESID 10 (L): H 9.270 9.270 8.689 0.581 RESID 11 (E): N 131.700 131.700 120.532 11.168 RESID 11 (E): HA 4.610 4.610 3.764 0.846 RESID 11 (E): CB 29.100 29.100 29.087 0.013 RESID 11 (E): H 9.070 9.070 8.456 0.614 RESID 12 (Q): N 120.500 120.500 119.018 1.482 RESID 12 (Q): HA 4.060 4.060 3.967 0.093 RESID 12 (Q): CA 57.800 57.800 58.388 -0.588 RESID 12 (Q): CB 29.700 29.700 27.863 1.837 RESID 12 (Q): H 8.420 8.420 8.690 -0.270 RESID 13 (G): N 113.400 113.400 105.052 8.348 RESID 13 (G): H 8.840 8.840 8.222 0.618 RESID 14 (E): N 119.900 119.900 122.313 -2.413 RESID 14 (E): HA 4.640 4.640 4.176 0.464 RESID 14 (E): CB 29.800 29.800 30.065 -0.265 RESID 14 (E): H 8.180 8.180 8.353 -0.173 RESID 15 (D): N 119.300 119.300 115.496 3.804 RESID 15 (D): HA 4.790 4.790 4.575 0.215 RESID 15 (D): H 8.790 8.790 8.269 0.521 RESID 16 (C): N 114.200 114.200 116.027 -1.827 RESID 16 (C): HA 4.400 4.400 4.491 -0.091 RESID 16 (C): CA 53.900 53.900 58.484 -4.584 RESID 16 (C): H 7.780 7.780 7.994 -0.214 RESID 17 (D): N 116.500 116.500 121.932 -5.432 RESID 17 (D): HA 4.610 4.610 4.845 -0.235 RESID 17 (D): CA 55.300 55.300 52.844 2.456 RESID 17 (D): H 8.240 8.240 8.194 0.046 RESID 18 (C): N 121.400 121.400 119.604 1.796 RESID 18 (C): HA 5.180 5.180 4.739 0.441 RESID 18 (C): CA 54.500 54.500 58.062 -3.562 RESID 18 (C): CB 47.900 47.900 31.156 16.744 RESID 18 (C): H 9.110 9.110 8.653 0.457 RESID 19 (G): N 109.200 109.200 110.400 -1.200 RESID 19 (G): H 8.350 8.350 8.726 -0.376 RESID 20 (S): N 117.000 117.000 114.215 2.785 RESID 20 (S): HA 4.790 4.790 4.854 -0.064 RESID 20 (S): CB 62.800 62.800 64.674 -1.873 RESID 20 (S): H 8.630 8.630 7.886 0.744 RESID 21 (P): HA 4.120 4.120 4.247 -0.127 RESID 21 (P): CA 63.100 63.100 65.521 -2.421 RESID 22 (A): N 116.400 116.400 117.324 -0.924 RESID 22 (A): HA 4.190 4.190 4.307 -0.117 RESID 22 (A): CA 54.100 54.100 53.582 0.518 RESID 22 (A): CB 18.700 18.700 19.092 -0.392 RESID 22 (A): H 8.020 8.020 7.854 0.166 RESID 23 (N): N 113.600 113.600 117.328 -3.728 RESID 23 (N): HA 4.880 4.880 4.805 0.075 RESID 23 (N): CA 53.000 53.000 52.430 0.570 RESID 23 (N): CB 40.500 40.500 40.102 0.398 RESID 23 (N): H 7.620 7.620 8.104 -0.484 RESID 24 (C): N 121.000 121.000 121.774 -0.774 RESID 24 (C): HA 4.770 4.770 4.360 0.410 RESID 24 (C): CB 42.600 42.600 25.601 16.999 RESID 24 (C): H 7.790 7.790 8.040 -0.250 RESID 25 (Q): N 129.500 129.500 127.183 2.317 RESID 25 (Q): HA 4.610 4.610 4.301 0.309 RESID 25 (Q): CA 55.400 55.400 55.401 -0.001 RESID 25 (Q): CB 29.700 29.700 27.286 2.414 RESID 25 (Q): H 9.270 9.270 8.411 0.859 RESID 26 (D): N 119.600 119.600 121.536 -1.936 RESID 26 (D): HA 4.890 4.890 4.826 0.064 RESID 26 (D): CB 42.700 42.700 42.717 -0.017 RESID 26 (D): H 7.670 7.670 7.807 -0.137 RESID 27 (R): N 125.100 125.100 124.048 1.052 RESID 27 (R): HA 4.230 4.230 4.163 0.067 RESID 27 (R): CA 57.600 57.600 57.741 -0.141 RESID 27 (R): CB 29.700 29.700 30.053 -0.353 RESID 27 (R): H 9.050 9.050 8.659 0.391 RESID 28 (C): N 115.300 115.300 115.676 -0.376 RESID 28 (C): HA 4.740 4.740 4.530 0.210 RESID 28 (C): CA 52.600 52.600 58.351 -5.751 RESID 28 (C): H 7.880 7.880 7.897 -0.017 RESID 29 (C): N 118.400 118.400 118.087 0.313 RESID 29 (C): HA 4.790 4.790 4.649 0.141 RESID 29 (C): H 7.650 7.650 7.693 -0.043 RESID 30 (N): N 127.300 127.300 122.141 5.159 RESID 30 (N): HA 4.690 4.690 5.028 -0.338 RESID 30 (N): CB 37.600 37.600 41.702 -4.102 RESID 30 (N): H 9.040 9.040 8.174 0.866 RESID 31 (A): N 128.800 128.800 130.120 -1.320 RESID 31 (A): HA 4.310 4.310 4.562 -0.252 RESID 31 (A): CA 54.200 54.200 54.432 -0.232 RESID 31 (A): CB 19.700 19.700 18.825 0.875 RESID 31 (A): H 8.510 8.510 8.581 -0.071 RESID 32 (A): N 113.300 113.300 119.300 -6.000 RESID 32 (A): HA 4.220 4.220 3.989 0.231 RESID 32 (A): CA 53.700 53.700 54.349 -0.649 RESID 32 (A): CB 19.300 19.300 18.765 0.535 RESID 32 (A): H 8.150 8.150 8.235 -0.085 RESID 33 (T): N 104.100 104.100 110.573 -6.473 RESID 33 (T): HA 4.540 4.540 4.371 0.169 RESID 33 (T): CA 60.500 60.500 61.813 -1.313 RESID 33 (T): CB 70.900 70.900 70.135 0.765 RESID 33 (T): H 7.420 7.420 7.316 0.104 RESID 34 (C): N 115.600 115.600 120.019 -4.419 RESID 34 (C): HA 3.960 3.960 4.345 -0.385 RESID 34 (C): H 8.990 8.990 8.253 0.737 RESID 35 (K): N 115.000 115.000 115.956 -0.956 RESID 35 (K): HA 4.850 4.850 4.578 0.272 RESID 35 (K): CA 55.100 55.100 54.009 1.091 RESID 35 (K): H 7.310 7.310 7.736 -0.426 RESID 36 (L): N 119.000 119.000 121.625 -2.625 RESID 36 (L): H 8.630 8.630 8.563 0.067 RESID 37 (T): N 113.100 113.100 117.410 -4.310 RESID 37 (T): HA 4.250 4.250 4.546 -0.296 RESID 37 (T): CA 59.700 59.700 59.826 -0.126 RESID 37 (T): H 8.120 8.120 8.161 -0.041 RESID 38 (P): HA 4.380 4.380 4.249 0.131 RESID 38 (P): CA 64.700 64.700 64.080 0.620 RESID 39 (G): N 113.100 113.100 111.557 1.543 RESID 39 (G): CA 45.100 45.100 44.798 0.302 RESID 39 (G): H 8.820 8.820 8.416 0.404 RESID 40 (S): N 117.600 117.600 115.392 2.208 RESID 40 (S): HA 4.520 4.520 5.002 -0.482 RESID 40 (S): CA 59.000 59.000 57.008 1.992 RESID 40 (S): CB 63.700 63.700 65.942 -2.242 RESID 40 (S): H 8.200 8.200 7.794 0.406 RESID 41 (Q): N 120.700 120.700 120.401 0.299 RESID 41 (Q): HA 4.070 4.070 4.391 -0.321 RESID 41 (Q): CA 55.100 55.100 55.888 -0.788 RESID 41 (Q): CB 30.100 30.100 31.688 -1.587 RESID 41 (Q): H 9.150 9.150 8.123 1.027 RESID 42 (C): N 113.300 113.300 114.743 -1.443 RESID 42 (C): HA 4.530 4.530 4.311 0.219 RESID 42 (C): CA 53.600 53.600 56.451 -2.851 RESID 42 (C): H 7.630 7.630 7.232 0.398 RESID 43 (N): N 115.000 115.000 117.853 -2.853 RESID 43 (N): HA 4.880 4.880 4.665 0.215 RESID 43 (N): CA 53.000 53.000 54.045 -1.045 RESID 43 (N): H 8.840 8.840 9.015 -0.175 RESID 44 (Y): N 117.400 117.400 119.381 -1.981 RESID 44 (Y): HA 4.920 4.920 4.781 0.139 RESID 44 (Y): CA 56.100 56.100 57.318 -1.218 RESID 44 (Y): CB 41.000 41.000 39.988 1.012 RESID 44 (Y): H 7.780 7.780 7.790 -0.010 RESID 45 (G): N 109.700 109.700 114.065 -4.365 RESID 45 (G): CA 44.300 44.300 44.728 -0.428 RESID 45 (G): H 8.130 8.130 7.678 0.452 RESID 46 (E): N 120.800 120.800 119.693 1.107 RESID 46 (E): HA 4.300 4.300 4.074 0.226 RESID 46 (E): CA 58.500 58.500 59.159 -0.659 RESID 46 (E): CB 29.300 29.300 29.891 -0.591 RESID 46 (E): H 9.240 9.240 8.545 0.695 RESID 47 (C): N 112.400 112.400 117.225 -4.825 RESID 47 (C): HA 4.860 4.860 4.410 0.450 RESID 47 (C): CA 57.100 57.100 60.479 -3.379 RESID 47 (C): CB 41.200 41.200 26.089 15.111 RESID 47 (C): H 8.540 8.540 7.419 1.121 RESID 48 (C): N 123.200 123.200 120.660 2.540 RESID 48 (C): HA 5.170 5.170 4.337 0.833 RESID 48 (C): CA 54.700 54.700 61.043 -6.343 RESID 48 (C): CB 45.700 45.700 26.373 19.327 RESID 48 (C): H 7.850 7.850 8.069 -0.219 RESID 49 (D): N 127.700 127.700 127.727 -0.027 RESID 49 (D): HA 4.930 4.930 4.750 0.180 RESID 49 (D): CA 53.500 53.500 54.429 -0.929 RESID 49 (D): CB 42.400 42.400 42.621 -0.221 RESID 49 (D): H 9.700 9.700 8.300 1.400 RESID 50 (Q): N 126.800 126.800 125.373 1.427 RESID 50 (Q): HA 3.950 3.950 3.958 -0.008 RESID 50 (Q): CA 56.800 56.800 56.729 0.071 RESID 50 (Q): CB 26.500 26.500 27.428 -0.928 RESID 50 (Q): H 9.500 9.500 8.909 0.591 RESID 51 (C): N 105.800 105.800 114.471 -8.671 RESID 51 (C): HA 4.640 4.640 4.175 0.465 RESID 51 (C): CB 43.200 43.200 25.732 17.468 RESID 51 (C): H 8.660 8.660 8.320 0.340 RESID 52 (R): N 121.000 121.000 118.054 2.946 RESID 52 (R): HA 4.680 4.680 4.404 0.276 RESID 52 (R): CA 55.300 55.300 54.299 1.001 RESID 52 (R): CB 33.100 33.100 33.885 -0.785 RESID 52 (R): H 7.980 7.980 7.255 0.725 RESID 53 (F): N 120.300 120.300 123.620 -3.320 RESID 53 (F): HA 5.040 5.040 4.513 0.527 RESID 53 (F): CA 56.100 56.100 58.054 -1.954 RESID 53 (F): CB 38.200 38.200 39.072 -0.872 RESID 53 (F): H 8.400 8.400 8.484 -0.084 RESID 54 (K): N 123.300 123.300 124.710 -1.410 RESID 54 (K): HA 4.260 4.260 4.167 0.093 RESID 54 (K): CA 57.500 57.500 56.483 1.017 RESID 54 (K): CB 34.200 34.200 32.696 1.504 RESID 54 (K): H 8.530 8.530 8.869 -0.339 RESID 55 (K): N 119.400 119.400 125.421 -6.021 RESID 55 (K): HA 4.110 4.110 4.000 0.110 RESID 55 (K): CA 56.500 56.500 56.745 -0.245 RESID 55 (K): CB 33.300 33.300 33.281 0.019 RESID 55 (K): H 8.440 8.440 8.496 -0.056 RESID 56 (A): N 126.700 126.700 127.630 -0.930 RESID 56 (A): HA 3.930 3.930 3.972 -0.042 RESID 56 (A): CA 52.900 52.900 53.652 -0.752 RESID 56 (A): CB 18.100 18.100 18.476 -0.376 RESID 56 (A): H 8.930 8.930 8.621 0.309 RESID 57 (G): N 109.300 109.300 111.345 -2.045 RESID 57 (G): CA 45.100 45.100 44.839 0.261 RESID 57 (G): H 8.460 8.460 8.443 0.017 RESID 58 (T): N 117.200 117.200 120.129 -2.929 RESID 58 (T): HA 4.260 4.260 4.349 -0.089 RESID 58 (T): CA 63.300 63.300 63.648 -0.348 RESID 58 (T): CB 69.600 69.600 68.931 0.669 RESID 58 (T): H 7.660 7.660 7.783 -0.123 RESID 59 (V): N 130.400 130.400 127.604 2.796 RESID 59 (V): HA 3.900 3.900 3.637 0.263 RESID 59 (V): CA 64.400 64.400 62.936 1.464 RESID 59 (V): CB 31.900 31.900 31.926 -0.026 RESID 59 (V): H 9.190 9.190 8.705 0.485 RESID 60 (C): N 121.800 121.800 126.902 -5.102 RESID 60 (C): HA 5.050 5.050 4.590 0.460 RESID 60 (C): CA 54.400 54.400 58.562 -4.162 RESID 60 (C): CB 43.000 43.000 27.563 15.437 RESID 60 (C): H 9.130 9.130 8.295 0.835 RESID 61 (R): N 124.100 124.100 118.155 5.945 RESID 61 (R): HA 4.360 4.360 4.645 -0.285 RESID 61 (R): H 7.580 7.580 7.256 0.324 RESID 62 (I): N 126.200 126.200 117.272 8.928 RESID 62 (I): HA 4.090 4.090 4.539 -0.449 RESID 62 (I): CA 60.300 60.300 60.619 -0.319 RESID 62 (I): CB 38.700 38.700 40.826 -2.126 RESID 62 (I): H 8.490 8.490 8.493 -0.003 RESID 63 (A): N 129.400 129.400 132.722 -3.322 RESID 63 (A): HA 4.310 4.310 4.319 -0.009 RESID 63 (A): CA 51.900 51.900 55.106 -3.207 RESID 63 (A): CB 20.600 20.600 19.497 1.103 RESID 63 (A): H 8.100 8.100 9.026 -0.926 RESID 64 (R): N 120.500 120.500 117.835 2.665 RESID 64 (R): HA 4.290 4.290 4.399 -0.108 RESID 64 (R): CA 56.200 56.200 56.265 -0.065 RESID 64 (R): CB 30.500 30.500 30.605 -0.105 RESID 64 (R): H 8.140 8.140 8.647 -0.507 RESID 65 (G): N 110.500 110.500 109.648 0.852 RESID 65 (G): CA 45.100 45.100 45.098 0.002 RESID 65 (G): H 8.040 8.040 7.908 0.132 RESID 66 (D): N 120.700 120.700 120.843 -0.143 RESID 66 (D): HA 4.610 4.610 4.820 -0.210 RESID 66 (D): CA 53.300 53.300 53.776 -0.476 RESID 66 (D): CB 37.600 37.600 40.963 -3.363 RESID 66 (D): H 8.380 8.380 6.921 1.459 RESID 67 (W): N 120.100 120.100 123.521 -3.421 RESID 67 (W): HA 4.760 4.760 4.961 -0.201 RESID 67 (W): CA 57.200 57.200 58.279 -1.079 RESID 67 (W): CB 29.100 29.100 29.461 -0.361 RESID 67 (W): H 7.950 7.950 7.853 0.097 RESID 68 (N): N 118.400 118.400 118.108 0.292 RESID 68 (N): HA 4.790 4.790 4.988 -0.198 RESID 68 (N): CA 52.800 52.800 53.468 -0.668 RESID 68 (N): CB 39.300 39.300 40.503 -1.203 RESID 68 (N): H 8.180 8.180 8.663 -0.483 RESID 69 (D): N 118.500 118.500 118.840 -0.340 RESID 69 (D): HA 4.620 4.620 4.463 0.157 RESID 69 (D): CA 53.200 53.200 56.120 -2.921 RESID 69 (D): CB 38.000 38.000 41.177 -3.177 RESID 69 (D): H 8.130 8.130 8.598 -0.468 RESID 70 (D): N 120.500 120.500 120.972 -0.472 RESID 70 (D): HA 5.100 5.100 4.828 0.272 RESID 70 (D): CA 52.500 52.500 54.144 -1.644 RESID 70 (D): CB 42.600 42.600 41.898 0.702 RESID 70 (D): H 8.140 8.140 8.420 -0.280 RESID 71 (Y): N 118.900 118.900 124.076 -5.176 RESID 71 (Y): HA 5.210 5.210 4.861 0.349 RESID 71 (Y): CA 56.300 56.300 57.204 -0.904 RESID 71 (Y): CB 42.200 42.200 42.788 -0.588 RESID 71 (Y): H 8.450 8.450 8.277 0.173 RESID 72 (C): N 119.800 119.800 122.071 -2.271 RESID 72 (C): HA 4.900 4.900 4.480 0.420 RESID 72 (C): CA 53.400 53.400 59.027 -5.627 RESID 72 (C): CB 37.200 37.200 29.151 8.049 RESID 72 (C): H 9.330 9.330 8.485 0.845 RESID 73 (T): N 112.700 112.700 114.946 -2.246 RESID 73 (T): HA 4.440 4.440 4.442 -0.002 RESID 73 (T): CA 62.300 62.300 61.149 1.151 RESID 73 (T): CB 71.300 71.300 69.511 1.789 RESID 73 (T): H 9.980 9.980 8.723 1.257 RESID 74 (G): N 111.500 111.500 110.817 0.683 RESID 74 (G): CA 45.300 45.300 46.778 -1.478 RESID 74 (G): H 8.530 8.530 7.915 0.615 RESID 75 (K): N 115.800 115.800 116.846 -1.046 RESID 75 (K): HA 4.090 4.090 4.718 -0.628 RESID 75 (K): CA 55.100 55.100 55.911 -0.811 RESID 75 (K): CB 34.200 34.200 35.442 -1.242 RESID 75 (K): H 7.880 7.880 7.407 0.473 RESID 76 (S): N 111.000 111.000 113.011 -2.011 RESID 76 (S): HA 4.200 4.200 3.911 0.289 RESID 76 (S): CA 61.300 61.300 56.319 4.981 RESID 76 (S): CB 64.300 64.300 64.998 -0.698 RESID 76 (S): H 6.510 6.510 7.049 -0.539 RESID 77 (S): N 117.300 117.300 114.694 2.606 RESID 77 (S): HA 4.210 4.210 4.328 -0.118 RESID 77 (S): CA 59.800 59.800 58.140 1.660 RESID 77 (S): CB 64.400 64.400 63.570 0.830 RESID 77 (S): H 9.070 9.070 8.231 0.839 RESID 78 (D): N 122.100 122.100 120.652 1.448 RESID 78 (D): HA 4.950 4.950 4.667 0.283 RESID 78 (D): CA 52.400 52.400 53.249 -0.849 RESID 78 (D): CB 40.800 40.800 43.319 -2.519 RESID 78 (D): H 8.340 8.340 7.633 0.707 RESID 79 (C): N 122.300 122.300 124.845 -2.545 RESID 79 (C): HA 5.320 5.320 4.645 0.675 RESID 79 (C): CA 52.000 52.000 55.941 -3.941 RESID 79 (C): CB 39.300 39.300 26.337 12.963 RESID 79 (C): H 9.010 9.010 8.376 0.634 RESID 80 (P): HA 4.420 4.420 4.099 0.321 RESID 80 (P): CA 63.500 63.500 62.853 0.647 RESID 80 (P): CB 32.400 32.400 32.506 -0.106 RESID 81 (W): N 120.500 120.500 122.805 -2.305 RESID 81 (W): HA 4.550 4.550 4.153 0.397 RESID 81 (W): CA 56.400 56.400 58.688 -2.288 RESID 81 (W): CB 29.500 29.500 28.465 1.035 RESID 81 (W): H 8.400 8.400 7.418 0.982 RESID 82 (N): N 120.400 120.400 114.259 6.141 RESID 82 (N): HA 4.750 4.750 4.507 0.243 RESID 82 (N): CA 53.100 53.100 53.697 -0.598 RESID 82 (N): CB 39.000 39.000 37.327 1.673 RESID 82 (N): H 8.040 8.040 8.326 -0.286 N HA C CA CB H RESID 3 (P): ----- -0.258 ----- 0.458 0.518 ----- RESID 4 (V): 1.145 -0.075 ----- 2.854 -2.870 0.049 RESID 5 (C): 7.856 0.242 ----- -6.034 ----- 0.831 RESID 6 (G): 4.265 ----- ----- ----- ----- 0.884 RESID 7 (N): 2.439 -0.019 ----- ----- ----- 0.358 RESID 8 (K): -3.453 -0.610 ----- -1.027 1.368 0.521 RESID 9 (I): 1.197 -0.011 ----- 0.016 ----- -0.059 RESID 10 (L): 11.340 0.088 ----- 1.618 ----- 0.581 RESID 11 (E): 11.168 0.846 ----- ----- 0.013 0.614 RESID 12 (Q): 1.482 0.093 ----- -0.588 1.837 -0.270 RESID 13 (G): 8.348 ----- ----- ----- ----- 0.618 RESID 14 (E): -2.413 0.464 ----- ----- -0.265 -0.173 RESID 15 (D): 3.804 0.215 ----- ----- ----- 0.521 RESID 16 (C): -1.827 -0.091 ----- -4.584 ----- -0.214 RESID 17 (D): -5.432 -0.235 ----- 2.456 ----- 0.046 RESID 18 (C): 1.796 0.441 ----- -3.562 16.744 0.457 RESID 19 (G): -1.200 ----- ----- ----- ----- -0.376 RESID 20 (S): 2.785 -0.064 ----- ----- -1.873 0.744 RESID 21 (P): ----- -0.127 ----- -2.421 ----- ----- RESID 22 (A): -0.924 -0.117 ----- 0.518 -0.392 0.166 RESID 23 (N): -3.728 0.075 ----- 0.570 0.398 -0.484 RESID 24 (C): -0.774 0.410 ----- ----- 16.999 -0.250 RESID 25 (Q): 2.317 0.309 ----- -0.001 2.414 0.859 RESID 26 (D): -1.936 0.064 ----- ----- -0.017 -0.137 RESID 27 (R): 1.052 0.067 ----- -0.141 -0.353 0.391 RESID 28 (C): -0.376 0.210 ----- -5.751 ----- -0.017 RESID 29 (C): 0.313 0.141 ----- ----- ----- -0.043 RESID 30 (N): 5.159 -0.338 ----- ----- -4.102 0.866 RESID 31 (A): -1.320 -0.252 ----- -0.232 0.875 -0.071 RESID 32 (A): -6.000 0.231 ----- -0.649 0.535 -0.085 RESID 33 (T): -6.473 0.169 ----- -1.313 0.765 0.104 RESID 34 (C): -4.419 -0.385 ----- ----- ----- 0.737 RESID 35 (K): -0.956 0.272 ----- 1.091 ----- -0.426 RESID 36 (L): -2.625 ----- ----- ----- ----- 0.067 RESID 37 (T): -4.310 -0.296 ----- -0.126 ----- -0.041 RESID 38 (P): ----- 0.131 ----- 0.620 ----- ----- RESID 39 (G): 1.543 ----- ----- 0.302 ----- 0.404 RESID 40 (S): 2.208 -0.482 ----- 1.992 -2.242 0.406 RESID 41 (Q): 0.299 -0.321 ----- -0.788 -1.587 1.027 RESID 42 (C): -1.443 0.219 ----- -2.851 ----- 0.398 RESID 43 (N): -2.853 0.215 ----- -1.045 ----- -0.175 RESID 44 (Y): -1.981 0.139 ----- -1.218 1.012 -0.010 RESID 45 (G): -4.365 ----- ----- -0.428 ----- 0.452 RESID 46 (E): 1.107 0.226 ----- -0.659 -0.591 0.695 RESID 47 (C): -4.825 0.450 ----- -3.379 15.111 1.121 RESID 48 (C): 2.540 0.833 ----- -6.343 19.327 -0.219 RESID 49 (D): -0.027 0.180 ----- -0.929 -0.221 1.400 RESID 50 (Q): 1.427 -0.008 ----- 0.071 -0.928 0.591 RESID 51 (C): -8.671 0.465 ----- ----- 17.468 0.340 RESID 52 (R): 2.946 0.276 ----- 1.001 -0.785 0.725 RESID 53 (F): -3.320 0.527 ----- -1.954 -0.872 -0.084 RESID 54 (K): -1.410 0.093 ----- 1.017 1.504 -0.339 RESID 55 (K): -6.021 0.110 ----- -0.245 0.019 -0.056 RESID 56 (A): -0.930 -0.042 ----- -0.752 -0.376 0.309 RESID 57 (G): -2.045 ----- ----- 0.261 ----- 0.017 RESID 58 (T): -2.929 -0.089 ----- -0.348 0.669 -0.123 RESID 59 (V): 2.796 0.263 ----- 1.464 -0.026 0.485 RESID 60 (C): -5.102 0.460 ----- -4.162 15.437 0.835 RESID 61 (R): 5.945 -0.285 ----- ----- ----- 0.324 RESID 62 (I): 8.928 -0.449 ----- -0.319 -2.126 -0.003 RESID 63 (A): -3.322 -0.009 ----- -3.207 1.103 -0.926 RESID 64 (R): 2.665 -0.108 ----- -0.065 -0.105 -0.507 RESID 65 (G): 0.852 ----- ----- 0.002 ----- 0.132 RESID 66 (D): -0.143 -0.210 ----- -0.476 -3.363 1.459 RESID 67 (W): -3.421 -0.201 ----- -1.079 -0.361 0.097 RESID 68 (N): 0.292 -0.198 ----- -0.668 -1.203 -0.483 RESID 69 (D): -0.340 0.157 ----- -2.921 -3.177 -0.468 RESID 70 (D): -0.472 0.272 ----- -1.644 0.702 -0.280 RESID 71 (Y): -5.176 0.349 ----- -0.904 -0.588 0.173 RESID 72 (C): -2.271 0.420 ----- -5.627 8.049 0.845 RESID 73 (T): -2.246 -0.002 ----- 1.151 1.789 1.257 RESID 74 (G): 0.683 ----- ----- -1.478 ----- 0.615 RESID 75 (K): -1.046 -0.628 ----- -0.811 -1.242 0.473 RESID 76 (S): -2.011 0.289 ----- 4.981 -0.698 -0.539 RESID 77 (S): 2.606 -0.118 ----- 1.660 0.830 0.839 RESID 78 (D): 1.448 0.283 ----- -0.849 -2.519 0.707 RESID 79 (C): -2.545 0.675 ----- -3.941 12.963 0.634 RESID 80 (P): ----- 0.321 ----- 0.647 -0.106 ----- RESID 81 (W): -2.305 0.397 ----- -2.288 1.035 0.982 RESID 82 (N): 6.141 0.243 ----- -0.598 1.673 -0.286 DATA CS_STAT_INFO N RMS: 3.924 ppm Count: 76 Average Difference: 0.112 +/- 3.949 ppm DATA CS_STAT_INFO HA RMS: 0.357 ppm Count: 88 Average Difference: -0.122 +/- 0.338 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.275 ppm Count: 65 Average Difference: 0.828 +/- 2.136 ppm DATA CS_STAT_INFO CB RMS: 6.160 ppm Count: 54 Average Difference: -2.003 +/- 5.880 ppm DATA CS_STAT_INFO HN RMS: 0.568 ppm Count: 76 Average Difference: -0.263 +/- 0.506 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.820 4.820 4.873 -0.053 RESID 2 (P): CA 61.900 61.900 61.880 0.020 RESID 3 (P): HA 4.110 4.110 4.511 -0.401 RESID 3 (P): CA 63.200 63.200 62.891 0.309 RESID 3 (P): CB 30.800 30.800 31.462 -0.662 RESID 4 (V): N 121.900 121.900 121.322 0.578 RESID 4 (V): HA 4.180 4.180 4.329 -0.149 RESID 4 (V): CA 62.700 62.700 59.885 2.815 RESID 4 (V): CB 31.800 31.800 33.224 -1.424 RESID 4 (V): H 8.200 8.200 7.782 0.418 RESID 5 (C): N 133.000 133.000 128.521 4.479 RESID 5 (C): HA 5.000 5.000 4.850 0.150 RESID 5 (C): CA 53.100 53.100 59.584 -6.484 RESID 5 (C): H 9.470 9.470 8.878 0.592 RESID 6 (G): N 121.200 121.200 118.182 3.018 RESID 6 (G): H 9.580 9.580 8.866 0.714 RESID 7 (N): N 120.500 120.500 117.745 2.755 RESID 7 (N): HA 4.730 4.730 4.824 -0.094 RESID 7 (N): H 8.270 8.270 8.186 0.084 RESID 8 (K): N 113.600 113.600 116.323 -2.723 RESID 8 (K): HA 3.380 3.380 4.067 -0.687 RESID 8 (K): CA 56.800 56.800 58.106 -1.306 RESID 8 (K): CB 33.000 33.000 31.193 1.807 RESID 8 (K): H 8.800 8.800 8.326 0.474 RESID 9 (I): N 119.200 119.200 117.657 1.543 RESID 9 (I): HA 4.240 4.240 4.428 -0.188 RESID 9 (I): CA 59.700 59.700 59.339 0.361 RESID 9 (I): H 7.500 7.500 7.719 -0.219 RESID 10 (L): N 135.300 135.300 128.130 7.170 RESID 10 (L): HA 4.510 4.510 4.200 0.310 RESID 10 (L): CA 55.700 55.700 56.001 -0.301 RESID 10 (L): H 9.270 9.270 8.876 0.394 RESID 11 (E): N 131.700 131.700 120.914 10.786 RESID 11 (E): HA 4.610 4.610 4.454 0.156 RESID 11 (E): CB 29.100 29.100 32.043 -2.943 RESID 11 (E): H 9.070 9.070 8.987 0.083 RESID 12 (Q): N 120.500 120.500 121.767 -1.267 RESID 12 (Q): HA 4.060 4.060 4.191 -0.131 RESID 12 (Q): CA 57.800 57.800 55.546 2.254 RESID 12 (Q): CB 29.700 29.700 27.550 2.150 RESID 12 (Q): H 8.420 8.420 8.088 0.332 RESID 13 (G): N 113.400 113.400 111.103 2.297 RESID 13 (G): H 8.840 8.840 8.705 0.135 RESID 14 (E): N 119.900 119.900 117.020 2.880 RESID 14 (E): HA 4.640 4.640 4.233 0.407 RESID 14 (E): CB 29.800 29.800 30.600 -0.800 RESID 14 (E): H 8.180 8.180 7.994 0.186 RESID 15 (D): N 119.300 119.300 117.286 2.014 RESID 15 (D): HA 4.790 4.790 4.526 0.264 RESID 15 (D): H 8.790 8.790 8.786 0.004 RESID 16 (C): N 114.200 114.200 115.761 -1.561 RESID 16 (C): HA 4.400 4.400 4.514 -0.114 RESID 16 (C): CA 53.900 53.900 58.265 -4.365 RESID 16 (C): H 7.780 7.780 7.929 -0.149 RESID 17 (D): N 116.500 116.500 120.001 -3.501 RESID 17 (D): HA 4.610 4.610 5.035 -0.425 RESID 17 (D): CA 55.300 55.300 52.697 2.603 RESID 17 (D): H 8.240 8.240 8.100 0.140 RESID 18 (C): N 121.400 121.400 120.739 0.661 RESID 18 (C): HA 5.180 5.180 4.723 0.457 RESID 18 (C): CA 54.500 54.500 58.563 -4.064 RESID 18 (C): CB 47.900 47.900 29.796 18.105 RESID 18 (C): H 9.110 9.110 8.582 0.528 RESID 19 (G): N 109.200 109.200 112.341 -3.141 RESID 19 (G): H 8.350 8.350 8.750 -0.400 RESID 20 (S): N 117.000 117.000 113.896 3.104 RESID 20 (S): HA 4.790 4.790 4.814 -0.024 RESID 20 (S): CB 62.800 62.800 64.700 -1.900 RESID 20 (S): H 8.630 8.630 7.653 0.977 RESID 21 (P): HA 4.120 4.120 4.257 -0.137 RESID 21 (P): CA 63.100 63.100 65.040 -1.940 RESID 22 (A): N 116.400 116.400 120.256 -3.856 RESID 22 (A): HA 4.190 4.190 4.261 -0.071 RESID 22 (A): CA 54.100 54.100 53.990 0.110 RESID 22 (A): CB 18.700 18.700 19.073 -0.373 RESID 22 (A): H 8.020 8.020 8.226 -0.206 RESID 23 (N): N 113.600 113.600 114.645 -1.045 RESID 23 (N): HA 4.880 4.880 4.794 0.086 RESID 23 (N): CA 53.000 53.000 52.593 0.407 RESID 23 (N): CB 40.500 40.500 39.954 0.546 RESID 23 (N): H 7.620 7.620 8.094 -0.474 RESID 24 (C): N 121.000 121.000 120.963 0.037 RESID 24 (C): HA 4.770 4.770 4.368 0.402 RESID 24 (C): CB 42.600 42.600 25.170 17.430 RESID 24 (C): H 7.790 7.790 7.736 0.054 RESID 25 (Q): N 129.500 129.500 126.849 2.651 RESID 25 (Q): HA 4.610 4.610 4.464 0.146 RESID 25 (Q): CA 55.400 55.400 55.498 -0.098 RESID 25 (Q): CB 29.700 29.700 29.817 -0.117 RESID 25 (Q): H 9.270 9.270 8.127 1.143 RESID 26 (D): N 119.600 119.600 122.553 -2.953 RESID 26 (D): HA 4.890 4.890 4.882 0.008 RESID 26 (D): CB 42.700 42.700 41.804 0.896 RESID 26 (D): H 7.670 7.670 8.494 -0.824 RESID 27 (R): N 125.100 125.100 123.723 1.377 RESID 27 (R): HA 4.230 4.230 3.867 0.363 RESID 27 (R): CA 57.600 57.600 58.776 -1.176 RESID 27 (R): CB 29.700 29.700 29.373 0.327 RESID 27 (R): H 9.050 9.050 8.797 0.253 RESID 28 (C): N 115.300 115.300 118.117 -2.817 RESID 28 (C): HA 4.740 4.740 4.663 0.077 RESID 28 (C): CA 52.600 52.600 57.867 -5.267 RESID 28 (C): H 7.880 7.880 9.023 -1.143 RESID 29 (C): N 118.400 118.400 120.495 -2.095 RESID 29 (C): HA 4.790 4.790 4.643 0.147 RESID 29 (C): H 7.650 7.650 8.934 -1.284 RESID 30 (N): N 127.300 127.300 120.985 6.315 RESID 30 (N): HA 4.690 4.690 5.080 -0.390 RESID 30 (N): CB 37.600 37.600 41.970 -4.370 RESID 30 (N): H 9.040 9.040 8.196 0.844 RESID 31 (A): N 128.800 128.800 129.723 -0.923 RESID 31 (A): HA 4.310 4.310 4.615 -0.305 RESID 31 (A): CA 54.200 54.200 54.368 -0.168 RESID 31 (A): CB 19.700 19.700 18.920 0.780 RESID 31 (A): H 8.510 8.510 8.363 0.147 RESID 32 (A): N 113.300 113.300 120.504 -7.204 RESID 32 (A): HA 4.220 4.220 4.071 0.149 RESID 32 (A): CA 53.700 53.700 54.404 -0.704 RESID 32 (A): CB 19.300 19.300 18.831 0.469 RESID 32 (A): H 8.150 8.150 8.305 -0.155 RESID 33 (T): N 104.100 104.100 109.544 -5.444 RESID 33 (T): HA 4.540 4.540 4.452 0.088 RESID 33 (T): CA 60.500 60.500 61.552 -1.052 RESID 33 (T): CB 70.900 70.900 70.136 0.764 RESID 33 (T): H 7.420 7.420 7.403 0.017 RESID 34 (C): N 115.600 115.600 120.358 -4.758 RESID 34 (C): HA 3.960 3.960 4.214 -0.254 RESID 34 (C): H 8.990 8.990 8.130 0.860 RESID 35 (K): N 115.000 115.000 115.932 -0.932 RESID 35 (K): HA 4.850 4.850 4.913 -0.063 RESID 35 (K): CA 55.100 55.100 54.508 0.592 RESID 35 (K): H 7.310 7.310 7.685 -0.375 RESID 36 (L): N 119.000 119.000 121.393 -2.393 RESID 36 (L): H 8.630 8.630 8.818 -0.188 RESID 37 (T): N 113.100 113.100 116.522 -3.422 RESID 37 (T): HA 4.250 4.250 4.562 -0.312 RESID 37 (T): CA 59.700 59.700 60.071 -0.371 RESID 37 (T): H 8.120 8.120 9.022 -0.902 RESID 38 (P): HA 4.380 4.380 4.220 0.160 RESID 38 (P): CA 64.700 64.700 64.167 0.533 RESID 39 (G): N 113.100 113.100 112.984 0.116 RESID 39 (G): CA 45.100 45.100 44.715 0.385 RESID 39 (G): H 8.820 8.820 8.507 0.313 RESID 40 (S): N 117.600 117.600 117.443 0.157 RESID 40 (S): HA 4.520 4.520 4.923 -0.403 RESID 40 (S): CA 59.000 59.000 57.624 1.376 RESID 40 (S): CB 63.700 63.700 65.055 -1.355 RESID 40 (S): H 8.200 8.200 7.976 0.224 RESID 41 (Q): N 120.700 120.700 120.463 0.237 RESID 41 (Q): HA 4.070 4.070 4.173 -0.103 RESID 41 (Q): CA 55.100 55.100 56.085 -0.985 RESID 41 (Q): CB 30.100 30.100 30.536 -0.436 RESID 41 (Q): H 9.150 9.150 7.937 1.213 RESID 42 (C): N 113.300 113.300 119.120 -5.820 RESID 42 (C): HA 4.530 4.530 4.599 -0.069 RESID 42 (C): CA 53.600 53.600 58.633 -5.033 RESID 42 (C): H 7.630 7.630 7.246 0.384 RESID 43 (N): N 115.000 115.000 124.456 -9.456 RESID 43 (N): HA 4.880 4.880 4.816 0.064 RESID 43 (N): CA 53.000 53.000 53.215 -0.215 RESID 43 (N): H 8.840 8.840 8.946 -0.106 RESID 44 (Y): N 117.400 117.400 117.623 -0.223 RESID 44 (Y): HA 4.920 4.920 4.633 0.287 RESID 44 (Y): CA 56.100 56.100 57.542 -1.442 RESID 44 (Y): CB 41.000 41.000 39.596 1.404 RESID 44 (Y): H 7.780 7.780 7.463 0.317 RESID 45 (G): N 109.700 109.700 113.632 -3.932 RESID 45 (G): CA 44.300 44.300 44.867 -0.568 RESID 45 (G): H 8.130 8.130 7.629 0.501 RESID 46 (E): N 120.800 120.800 119.748 1.052 RESID 46 (E): HA 4.300 4.300 4.077 0.223 RESID 46 (E): CA 58.500 58.500 59.465 -0.965 RESID 46 (E): CB 29.300 29.300 29.871 -0.571 RESID 46 (E): H 9.240 9.240 8.639 0.601 RESID 47 (C): N 112.400 112.400 116.819 -4.419 RESID 47 (C): HA 4.860 4.860 4.526 0.334 RESID 47 (C): CA 57.100 57.100 60.022 -2.921 RESID 47 (C): CB 41.200 41.200 26.190 15.010 RESID 47 (C): H 8.540 8.540 7.586 0.954 RESID 48 (C): N 123.200 123.200 120.018 3.182 RESID 48 (C): HA 5.170 5.170 4.551 0.619 RESID 48 (C): CA 54.700 54.700 60.382 -5.682 RESID 48 (C): CB 45.700 45.700 27.087 18.613 RESID 48 (C): H 7.850 7.850 7.613 0.237 RESID 49 (D): N 127.700 127.700 120.865 6.835 RESID 49 (D): HA 4.930 4.930 4.628 0.302 RESID 49 (D): CA 53.500 53.500 54.599 -1.099 RESID 49 (D): CB 42.400 42.400 42.855 -0.455 RESID 49 (D): H 9.700 9.700 8.155 1.545 RESID 50 (Q): N 126.800 126.800 123.385 3.415 RESID 50 (Q): HA 3.950 3.950 3.984 -0.034 RESID 50 (Q): CA 56.800 56.800 57.023 -0.223 RESID 50 (Q): CB 26.500 26.500 27.094 -0.594 RESID 50 (Q): H 9.500 9.500 9.100 0.400 RESID 51 (C): N 105.800 105.800 113.829 -8.029 RESID 51 (C): HA 4.640 4.640 4.357 0.283 RESID 51 (C): CB 43.200 43.200 25.253 17.947 RESID 51 (C): H 8.660 8.660 8.407 0.253 RESID 52 (R): N 121.000 121.000 117.105 3.895 RESID 52 (R): HA 4.680 4.680 4.436 0.244 RESID 52 (R): CA 55.300 55.300 54.379 0.921 RESID 52 (R): CB 33.100 33.100 34.502 -1.402 RESID 52 (R): H 7.980 7.980 7.449 0.531 RESID 53 (F): N 120.300 120.300 120.740 -0.440 RESID 53 (F): HA 5.040 5.040 4.503 0.537 RESID 53 (F): CA 56.100 56.100 57.630 -1.530 RESID 53 (F): CB 38.200 38.200 39.082 -0.882 RESID 53 (F): H 8.400 8.400 8.333 0.067 RESID 54 (K): N 123.300 123.300 125.251 -1.951 RESID 54 (K): HA 4.260 4.260 4.160 0.100 RESID 54 (K): CA 57.500 57.500 56.419 1.081 RESID 54 (K): CB 34.200 34.200 32.053 2.147 RESID 54 (K): H 8.530 8.530 8.708 -0.178 RESID 55 (K): N 119.400 119.400 124.631 -5.231 RESID 55 (K): HA 4.110 4.110 4.013 0.097 RESID 55 (K): CA 56.500 56.500 56.985 -0.485 RESID 55 (K): CB 33.300 33.300 33.195 0.105 RESID 55 (K): H 8.440 8.440 8.060 0.380 RESID 56 (A): N 126.700 126.700 127.280 -0.580 RESID 56 (A): HA 3.930 3.930 4.063 -0.133 RESID 56 (A): CA 52.900 52.900 53.635 -0.735 RESID 56 (A): CB 18.100 18.100 18.263 -0.163 RESID 56 (A): H 8.930 8.930 8.585 0.345 RESID 57 (G): N 109.300 109.300 111.386 -2.086 RESID 57 (G): CA 45.100 45.100 44.777 0.323 RESID 57 (G): H 8.460 8.460 8.466 -0.006 RESID 58 (T): N 117.200 117.200 119.776 -2.576 RESID 58 (T): HA 4.260 4.260 4.419 -0.159 RESID 58 (T): CA 63.300 63.300 63.858 -0.558 RESID 58 (T): CB 69.600 69.600 69.420 0.180 RESID 58 (T): H 7.660 7.660 7.807 -0.147 RESID 59 (V): N 130.400 130.400 127.300 3.100 RESID 59 (V): HA 3.900 3.900 4.147 -0.247 RESID 59 (V): CA 64.400 64.400 62.324 2.076 RESID 59 (V): CB 31.900 31.900 32.098 -0.198 RESID 59 (V): H 9.190 9.190 8.826 0.364 RESID 60 (C): N 121.800 121.800 126.351 -4.551 RESID 60 (C): HA 5.050 5.050 4.573 0.477 RESID 60 (C): CA 54.400 54.400 58.355 -3.955 RESID 60 (C): CB 43.000 43.000 27.421 15.579 RESID 60 (C): H 9.130 9.130 8.258 0.872 RESID 61 (R): N 124.100 124.100 118.799 5.301 RESID 61 (R): HA 4.360 4.360 4.633 -0.273 RESID 61 (R): H 7.580 7.580 7.424 0.156 RESID 62 (I): N 126.200 126.200 116.028 10.172 RESID 62 (I): HA 4.090 4.090 4.614 -0.524 RESID 62 (I): CA 60.300 60.300 61.315 -1.015 RESID 62 (I): CB 38.700 38.700 40.752 -2.052 RESID 62 (I): H 8.490 8.490 8.436 0.054 RESID 63 (A): N 129.400 129.400 132.260 -2.860 RESID 63 (A): HA 4.310 4.310 4.432 -0.122 RESID 63 (A): CA 51.900 51.900 54.412 -2.512 RESID 63 (A): CB 20.600 20.600 19.142 1.458 RESID 63 (A): H 8.100 8.100 8.652 -0.552 RESID 64 (R): N 120.500 120.500 119.012 1.488 RESID 64 (R): HA 4.290 4.290 4.452 -0.162 RESID 64 (R): CA 56.200 56.200 56.026 0.174 RESID 64 (R): CB 30.500 30.500 31.303 -0.803 RESID 64 (R): H 8.140 8.140 8.800 -0.660 RESID 65 (G): N 110.500 110.500 109.862 0.638 RESID 65 (G): CA 45.100 45.100 45.133 -0.033 RESID 65 (G): H 8.040 8.040 7.882 0.158 RESID 66 (D): N 120.700 120.700 119.991 0.709 RESID 66 (D): HA 4.610 4.610 4.650 -0.040 RESID 66 (D): CA 53.300 53.300 53.857 -0.557 RESID 66 (D): CB 37.600 37.600 41.043 -3.443 RESID 66 (D): H 8.380 8.380 6.957 1.423 RESID 67 (W): N 120.100 120.100 122.621 -2.521 RESID 67 (W): HA 4.760 4.760 5.091 -0.331 RESID 67 (W): CA 57.200 57.200 58.108 -0.908 RESID 67 (W): CB 29.100 29.100 29.695 -0.595 RESID 67 (W): H 7.950 7.950 7.850 0.100 RESID 68 (N): N 118.400 118.400 117.120 1.280 RESID 68 (N): HA 4.790 4.790 4.981 -0.191 RESID 68 (N): CA 52.800 52.800 53.542 -0.742 RESID 68 (N): CB 39.300 39.300 40.803 -1.503 RESID 68 (N): H 8.180 8.180 8.857 -0.677 RESID 69 (D): N 118.500 118.500 118.642 -0.142 RESID 69 (D): HA 4.620 4.620 4.554 0.066 RESID 69 (D): CA 53.200 53.200 56.352 -3.151 RESID 69 (D): CB 38.000 38.000 41.407 -3.408 RESID 69 (D): H 8.130 8.130 8.437 -0.306 RESID 70 (D): N 120.500 120.500 120.745 -0.245 RESID 70 (D): HA 5.100 5.100 5.256 -0.156 RESID 70 (D): CA 52.500 52.500 52.859 -0.359 RESID 70 (D): CB 42.600 42.600 42.830 -0.230 RESID 70 (D): H 8.140 8.140 8.079 0.061 RESID 71 (Y): N 118.900 118.900 123.894 -4.994 RESID 71 (Y): HA 5.210 5.210 5.257 -0.047 RESID 71 (Y): CA 56.300 56.300 56.806 -0.506 RESID 71 (Y): CB 42.200 42.200 42.644 -0.444 RESID 71 (Y): H 8.450 8.450 8.451 -0.001 RESID 72 (C): N 119.800 119.800 122.242 -2.442 RESID 72 (C): HA 4.900 4.900 4.537 0.363 RESID 72 (C): CA 53.400 53.400 59.236 -5.836 RESID 72 (C): CB 37.200 37.200 28.968 8.232 RESID 72 (C): H 9.330 9.330 8.819 0.511 RESID 73 (T): N 112.700 112.700 114.927 -2.227 RESID 73 (T): HA 4.440 4.440 4.460 -0.020 RESID 73 (T): CA 62.300 62.300 60.923 1.377 RESID 73 (T): CB 71.300 71.300 69.097 2.203 RESID 73 (T): H 9.980 9.980 8.719 1.261 RESID 74 (G): N 111.500 111.500 110.786 0.714 RESID 74 (G): CA 45.300 45.300 46.619 -1.319 RESID 74 (G): H 8.530 8.530 7.881 0.649 RESID 75 (K): N 115.800 115.800 116.494 -0.694 RESID 75 (K): HA 4.090 4.090 4.599 -0.509 RESID 75 (K): CA 55.100 55.100 55.446 -0.346 RESID 75 (K): CB 34.200 34.200 34.456 -0.256 RESID 75 (K): H 7.880 7.880 7.475 0.405 RESID 76 (S): N 111.000 111.000 112.416 -1.416 RESID 76 (S): HA 4.200 4.200 3.635 0.565 RESID 76 (S): CA 61.300 61.300 56.603 4.697 RESID 76 (S): CB 64.300 64.300 63.449 0.851 RESID 76 (S): H 6.510 6.510 6.980 -0.470 RESID 77 (S): N 117.300 117.300 114.828 2.472 RESID 77 (S): HA 4.210 4.210 4.484 -0.274 RESID 77 (S): CA 59.800 59.800 58.942 0.858 RESID 77 (S): CB 64.400 64.400 63.811 0.589 RESID 77 (S): H 9.070 9.070 8.376 0.694 RESID 78 (D): N 122.100 122.100 121.951 0.149 RESID 78 (D): HA 4.950 4.950 4.810 0.140 RESID 78 (D): CA 52.400 52.400 54.055 -1.655 RESID 78 (D): CB 40.800 40.800 44.098 -3.298 RESID 78 (D): H 8.340 8.340 7.679 0.661 RESID 79 (C): N 122.300 122.300 121.873 0.427 RESID 79 (C): HA 5.320 5.320 4.821 0.499 RESID 79 (C): CA 52.000 52.000 55.631 -3.631 RESID 79 (C): CB 39.300 39.300 28.523 10.777 RESID 79 (C): H 9.010 9.010 8.625 0.385 RESID 80 (P): HA 4.420 4.420 4.578 -0.158 RESID 80 (P): CA 63.500 63.500 63.127 0.374 RESID 80 (P): CB 32.400 32.400 32.251 0.149 RESID 81 (W): N 120.500 120.500 121.116 -0.616 RESID 81 (W): HA 4.550 4.550 4.602 -0.052 RESID 81 (W): CA 56.400 56.400 53.965 2.435 RESID 81 (W): CB 29.500 29.500 28.363 1.137 RESID 81 (W): H 8.400 8.400 8.427 -0.027 RESID 82 (N): N 120.400 120.400 115.879 4.521 RESID 82 (N): HA 4.750 4.750 4.428 0.322 RESID 82 (N): CA 53.100 53.100 53.785 -0.685 RESID 82 (N): CB 39.000 39.000 36.641 2.359 RESID 82 (N): H 8.040 8.040 8.410 -0.370 N HA C CA CB H RESID 3 (P): ----- -0.401 ----- 0.309 -0.662 ----- RESID 4 (V): 0.578 -0.149 ----- 2.815 -1.424 0.418 RESID 5 (C): 4.479 0.150 ----- -6.484 ----- 0.592 RESID 6 (G): 3.018 ----- ----- ----- ----- 0.714 RESID 7 (N): 2.755 -0.094 ----- ----- ----- 0.084 RESID 8 (K): -2.723 -0.687 ----- -1.306 1.807 0.474 RESID 9 (I): 1.543 -0.188 ----- 0.361 ----- -0.219 RESID 10 (L): 7.170 0.310 ----- -0.301 ----- 0.394 RESID 11 (E): 10.786 0.156 ----- ----- -2.943 0.083 RESID 12 (Q): -1.267 -0.131 ----- 2.254 2.150 0.332 RESID 13 (G): 2.297 ----- ----- ----- ----- 0.135 RESID 14 (E): 2.880 0.407 ----- ----- -0.800 0.186 RESID 15 (D): 2.014 0.264 ----- ----- ----- 0.004 RESID 16 (C): -1.561 -0.114 ----- -4.365 ----- -0.149 RESID 17 (D): -3.501 -0.425 ----- 2.603 ----- 0.140 RESID 18 (C): 0.661 0.457 ----- -4.064 18.105 0.528 RESID 19 (G): -3.141 ----- ----- ----- ----- -0.400 RESID 20 (S): 3.104 -0.024 ----- ----- -1.900 0.977 RESID 21 (P): ----- -0.137 ----- -1.940 ----- ----- RESID 22 (A): -3.856 -0.071 ----- 0.110 -0.373 -0.206 RESID 23 (N): -1.045 0.086 ----- 0.407 0.546 -0.474 RESID 24 (C): 0.037 0.402 ----- ----- 17.430 0.054 RESID 25 (Q): 2.651 0.146 ----- -0.098 -0.117 1.143 RESID 26 (D): -2.953 0.008 ----- ----- 0.896 -0.824 RESID 27 (R): 1.377 0.363 ----- -1.176 0.327 0.253 RESID 28 (C): -2.817 0.077 ----- -5.267 ----- -1.143 RESID 29 (C): -2.095 0.147 ----- ----- ----- -1.284 RESID 30 (N): 6.315 -0.390 ----- ----- -4.370 0.844 RESID 31 (A): -0.923 -0.305 ----- -0.168 0.780 0.147 RESID 32 (A): -7.204 0.149 ----- -0.704 0.469 -0.155 RESID 33 (T): -5.444 0.088 ----- -1.052 0.764 0.017 RESID 34 (C): -4.758 -0.254 ----- ----- ----- 0.860 RESID 35 (K): -0.932 -0.063 ----- 0.592 ----- -0.375 RESID 36 (L): -2.393 ----- ----- ----- ----- -0.188 RESID 37 (T): -3.422 -0.312 ----- -0.371 ----- -0.902 RESID 38 (P): ----- 0.160 ----- 0.533 ----- ----- RESID 39 (G): 0.116 ----- ----- 0.385 ----- 0.313 RESID 40 (S): 0.157 -0.403 ----- 1.376 -1.355 0.224 RESID 41 (Q): 0.237 -0.103 ----- -0.985 -0.436 1.213 RESID 42 (C): -5.820 -0.069 ----- -5.033 ----- 0.384 RESID 43 (N): -9.456 0.064 ----- -0.215 ----- -0.106 RESID 44 (Y): -0.223 0.287 ----- -1.442 1.404 0.317 RESID 45 (G): -3.932 ----- ----- -0.568 ----- 0.501 RESID 46 (E): 1.052 0.223 ----- -0.965 -0.571 0.601 RESID 47 (C): -4.419 0.334 ----- -2.921 15.010 0.954 RESID 48 (C): 3.182 0.619 ----- -5.682 18.613 0.237 RESID 49 (D): 6.835 0.302 ----- -1.099 -0.455 1.545 RESID 50 (Q): 3.415 -0.034 ----- -0.223 -0.594 0.400 RESID 51 (C): -8.029 0.283 ----- ----- 17.947 0.253 RESID 52 (R): 3.895 0.244 ----- 0.921 -1.402 0.531 RESID 53 (F): -0.440 0.537 ----- -1.530 -0.882 0.067 RESID 54 (K): -1.951 0.100 ----- 1.081 2.147 -0.178 RESID 55 (K): -5.231 0.097 ----- -0.485 0.105 0.380 RESID 56 (A): -0.580 -0.133 ----- -0.735 -0.163 0.345 RESID 57 (G): -2.086 ----- ----- 0.323 ----- -0.006 RESID 58 (T): -2.576 -0.159 ----- -0.558 0.180 -0.147 RESID 59 (V): 3.100 -0.247 ----- 2.076 -0.198 0.364 RESID 60 (C): -4.551 0.477 ----- -3.955 15.579 0.872 RESID 61 (R): 5.301 -0.273 ----- ----- ----- 0.156 RESID 62 (I): 10.172 -0.524 ----- -1.015 -2.052 0.054 RESID 63 (A): -2.860 -0.122 ----- -2.512 1.458 -0.552 RESID 64 (R): 1.488 -0.162 ----- 0.174 -0.803 -0.660 RESID 65 (G): 0.638 ----- ----- -0.033 ----- 0.158 RESID 66 (D): 0.709 -0.040 ----- -0.557 -3.443 1.423 RESID 67 (W): -2.521 -0.331 ----- -0.908 -0.595 0.100 RESID 68 (N): 1.280 -0.191 ----- -0.742 -1.503 -0.677 RESID 69 (D): -0.142 0.066 ----- -3.151 -3.408 -0.306 RESID 70 (D): -0.245 -0.156 ----- -0.359 -0.230 0.061 RESID 71 (Y): -4.994 -0.047 ----- -0.506 -0.444 -0.001 RESID 72 (C): -2.442 0.363 ----- -5.836 8.232 0.511 RESID 73 (T): -2.227 -0.020 ----- 1.377 2.203 1.261 RESID 74 (G): 0.714 ----- ----- -1.319 ----- 0.649 RESID 75 (K): -0.694 -0.509 ----- -0.346 -0.256 0.405 RESID 76 (S): -1.416 0.565 ----- 4.697 0.851 -0.470 RESID 77 (S): 2.472 -0.274 ----- 0.858 0.589 0.694 RESID 78 (D): 0.149 0.140 ----- -1.655 -3.298 0.661 RESID 79 (C): 0.427 0.499 ----- -3.631 10.777 0.385 RESID 80 (P): ----- -0.158 ----- 0.374 0.149 ----- RESID 81 (W): -0.616 -0.052 ----- 2.435 1.137 -0.027 RESID 82 (N): 4.521 0.322 ----- -0.685 2.359 -0.370 DATA CS_STAT_INFO N RMS: 3.761 ppm Count: 76 Average Difference: 0.210 +/- 3.780 ppm DATA CS_STAT_INFO HA RMS: 0.338 ppm Count: 88 Average Difference: -0.077 +/- 0.331 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.276 ppm Count: 65 Average Difference: 0.783 +/- 2.154 ppm DATA CS_STAT_INFO CB RMS: 6.186 ppm Count: 54 Average Difference: -1.988 +/- 5.913 ppm DATA CS_STAT_INFO HN RMS: 0.581 ppm Count: 76 Average Difference: -0.192 +/- 0.552 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.820 4.820 4.610 0.210 RESID 2 (P): CA 61.900 61.900 62.313 -0.413 RESID 3 (P): HA 4.110 4.110 4.547 -0.437 RESID 3 (P): CA 63.200 63.200 62.397 0.803 RESID 3 (P): CB 30.800 30.800 30.730 0.070 RESID 4 (V): N 121.900 121.900 119.554 2.346 RESID 4 (V): HA 4.180 4.180 4.227 -0.047 RESID 4 (V): CA 62.700 62.700 59.808 2.892 RESID 4 (V): CB 31.800 31.800 34.452 -2.652 RESID 4 (V): H 8.200 8.200 7.907 0.293 RESID 5 (C): N 133.000 133.000 125.005 7.995 RESID 5 (C): HA 5.000 5.000 4.481 0.519 RESID 5 (C): CA 53.100 53.100 59.389 -6.288 RESID 5 (C): H 9.470 9.470 8.281 1.189 RESID 6 (G): N 121.200 121.200 116.667 4.533 RESID 6 (G): H 9.580 9.580 8.322 1.258 RESID 7 (N): N 120.500 120.500 118.560 1.940 RESID 7 (N): HA 4.730 4.730 4.915 -0.185 RESID 7 (N): H 8.270 8.270 7.798 0.472 RESID 8 (K): N 113.600 113.600 115.525 -1.925 RESID 8 (K): HA 3.380 3.380 4.004 -0.624 RESID 8 (K): CA 56.800 56.800 57.483 -0.683 RESID 8 (K): CB 33.000 33.000 31.482 1.518 RESID 8 (K): H 8.800 8.800 8.303 0.497 RESID 9 (I): N 119.200 119.200 117.776 1.424 RESID 9 (I): HA 4.240 4.240 4.241 -0.001 RESID 9 (I): CA 59.700 59.700 59.598 0.102 RESID 9 (I): H 7.500 7.500 7.626 -0.126 RESID 10 (L): N 135.300 135.300 123.155 12.145 RESID 10 (L): HA 4.510 4.510 4.620 -0.110 RESID 10 (L): CA 55.700 55.700 53.861 1.839 RESID 10 (L): H 9.270 9.270 8.669 0.601 RESID 11 (E): N 131.700 131.700 120.166 11.534 RESID 11 (E): HA 4.610 4.610 3.861 0.749 RESID 11 (E): CB 29.100 29.100 28.969 0.131 RESID 11 (E): H 9.070 9.070 8.423 0.647 RESID 12 (Q): N 120.500 120.500 118.051 2.449 RESID 12 (Q): HA 4.060 4.060 3.988 0.072 RESID 12 (Q): CA 57.800 57.800 58.668 -0.868 RESID 12 (Q): CB 29.700 29.700 27.867 1.833 RESID 12 (Q): H 8.420 8.420 8.807 -0.387 RESID 13 (G): N 113.400 113.400 106.120 7.280 RESID 13 (G): H 8.840 8.840 8.202 0.638 RESID 14 (E): N 119.900 119.900 121.383 -1.483 RESID 14 (E): HA 4.640 4.640 4.206 0.434 RESID 14 (E): CB 29.800 29.800 30.299 -0.499 RESID 14 (E): H 8.180 8.180 8.697 -0.517 RESID 15 (D): N 119.300 119.300 116.617 2.683 RESID 15 (D): HA 4.790 4.790 4.560 0.230 RESID 15 (D): H 8.790 8.790 8.232 0.558 RESID 16 (C): N 114.200 114.200 116.947 -2.747 RESID 16 (C): HA 4.400 4.400 4.720 -0.320 RESID 16 (C): CA 53.900 53.900 57.865 -3.965 RESID 16 (C): H 7.780 7.780 8.043 -0.263 RESID 17 (D): N 116.500 116.500 125.096 -8.596 RESID 17 (D): HA 4.610 4.610 4.903 -0.293 RESID 17 (D): CA 55.300 55.300 52.774 2.526 RESID 17 (D): H 8.240 8.240 8.245 -0.005 RESID 18 (C): N 121.400 121.400 121.714 -0.314 RESID 18 (C): HA 5.180 5.180 4.661 0.519 RESID 18 (C): CA 54.500 54.500 59.120 -4.620 RESID 18 (C): CB 47.900 47.900 30.709 17.191 RESID 18 (C): H 9.110 9.110 8.474 0.636 RESID 19 (G): N 109.200 109.200 112.153 -2.953 RESID 19 (G): H 8.350 8.350 8.875 -0.525 RESID 20 (S): N 117.000 117.000 112.160 4.840 RESID 20 (S): HA 4.790 4.790 4.825 -0.035 RESID 20 (S): CB 62.800 62.800 65.406 -2.606 RESID 20 (S): H 8.630 8.630 7.634 0.996 RESID 21 (P): HA 4.120 4.120 4.296 -0.176 RESID 21 (P): CA 63.100 63.100 64.724 -1.624 RESID 22 (A): N 116.400 116.400 120.430 -4.030 RESID 22 (A): HA 4.190 4.190 4.293 -0.103 RESID 22 (A): CA 54.100 54.100 53.742 0.358 RESID 22 (A): CB 18.700 18.700 19.075 -0.375 RESID 22 (A): H 8.020 8.020 7.854 0.166 RESID 23 (N): N 113.600 113.600 115.987 -2.387 RESID 23 (N): HA 4.880 4.880 4.807 0.073 RESID 23 (N): CA 53.000 53.000 52.194 0.806 RESID 23 (N): CB 40.500 40.500 38.407 2.094 RESID 23 (N): H 7.620 7.620 7.994 -0.374 RESID 24 (C): N 121.000 121.000 122.586 -1.586 RESID 24 (C): HA 4.770 4.770 4.323 0.447 RESID 24 (C): CB 42.600 42.600 25.354 17.246 RESID 24 (C): H 7.790 7.790 7.779 0.011 RESID 25 (Q): N 129.500 129.500 127.211 2.289 RESID 25 (Q): HA 4.610 4.610 4.192 0.418 RESID 25 (Q): CA 55.400 55.400 55.942 -0.542 RESID 25 (Q): CB 29.700 29.700 27.038 2.662 RESID 25 (Q): H 9.270 9.270 8.488 0.782 RESID 26 (D): N 119.600 119.600 121.261 -1.661 RESID 26 (D): HA 4.890 4.890 4.864 0.026 RESID 26 (D): CB 42.700 42.700 42.887 -0.187 RESID 26 (D): H 7.670 7.670 8.421 -0.751 RESID 27 (R): N 125.100 125.100 120.773 4.327 RESID 27 (R): HA 4.230 4.230 4.135 0.095 RESID 27 (R): CA 57.600 57.600 58.529 -0.929 RESID 27 (R): CB 29.700 29.700 29.744 -0.044 RESID 27 (R): H 9.050 9.050 8.565 0.485 RESID 28 (C): N 115.300 115.300 115.065 0.235 RESID 28 (C): HA 4.740 4.740 4.891 -0.151 RESID 28 (C): CA 52.600 52.600 57.826 -5.226 RESID 28 (C): H 7.880 7.880 8.258 -0.378 RESID 29 (C): N 118.400 118.400 118.810 -0.410 RESID 29 (C): HA 4.790 4.790 4.583 0.207 RESID 29 (C): H 7.650 7.650 7.801 -0.151 RESID 30 (N): N 127.300 127.300 120.580 6.720 RESID 30 (N): HA 4.690 4.690 5.037 -0.347 RESID 30 (N): CB 37.600 37.600 40.982 -3.382 RESID 30 (N): H 9.040 9.040 8.360 0.680 RESID 31 (A): N 128.800 128.800 128.204 0.596 RESID 31 (A): HA 4.310 4.310 4.071 0.239 RESID 31 (A): CA 54.200 54.200 54.783 -0.583 RESID 31 (A): CB 19.700 19.700 18.346 1.354 RESID 31 (A): H 8.510 8.510 8.784 -0.274 RESID 32 (A): N 113.300 113.300 120.657 -7.357 RESID 32 (A): HA 4.220 4.220 4.060 0.160 RESID 32 (A): CA 53.700 53.700 54.455 -0.755 RESID 32 (A): CB 19.300 19.300 18.810 0.490 RESID 32 (A): H 8.150 8.150 8.181 -0.031 RESID 33 (T): N 104.100 104.100 111.514 -7.414 RESID 33 (T): HA 4.540 4.540 4.382 0.158 RESID 33 (T): CA 60.500 60.500 61.849 -1.349 RESID 33 (T): CB 70.900 70.900 70.395 0.505 RESID 33 (T): H 7.420 7.420 7.514 -0.094 RESID 34 (C): N 115.600 115.600 119.832 -4.232 RESID 34 (C): HA 3.960 3.960 4.089 -0.129 RESID 34 (C): H 8.990 8.990 8.013 0.977 RESID 35 (K): N 115.000 115.000 116.900 -1.900 RESID 35 (K): HA 4.850 4.850 4.660 0.190 RESID 35 (K): CA 55.100 55.100 54.342 0.758 RESID 35 (K): H 7.310 7.310 7.673 -0.363 RESID 36 (L): N 119.000 119.000 122.440 -3.440 RESID 36 (L): H 8.630 8.630 8.489 0.141 RESID 37 (T): N 113.100 113.100 114.418 -1.318 RESID 37 (T): HA 4.250 4.250 4.691 -0.441 RESID 37 (T): CA 59.700 59.700 59.167 0.533 RESID 37 (T): H 8.120 8.120 8.010 0.110 RESID 38 (P): HA 4.380 4.380 4.171 0.209 RESID 38 (P): CA 64.700 64.700 64.208 0.492 RESID 39 (G): N 113.100 113.100 112.390 0.710 RESID 39 (G): CA 45.100 45.100 45.017 0.082 RESID 39 (G): H 8.820 8.820 8.510 0.310 RESID 40 (S): N 117.600 117.600 117.325 0.275 RESID 40 (S): HA 4.520 4.520 4.891 -0.371 RESID 40 (S): CA 59.000 59.000 58.366 0.634 RESID 40 (S): CB 63.700 63.700 63.692 0.008 RESID 40 (S): H 8.200 8.200 8.189 0.011 RESID 41 (Q): N 120.700 120.700 124.288 -3.588 RESID 41 (Q): HA 4.070 4.070 4.406 -0.336 RESID 41 (Q): CA 55.100 55.100 54.931 0.169 RESID 41 (Q): CB 30.100 30.100 29.439 0.661 RESID 41 (Q): H 9.150 9.150 8.864 0.286 RESID 42 (C): N 113.300 113.300 112.347 0.953 RESID 42 (C): HA 4.530 4.530 4.180 0.350 RESID 42 (C): CA 53.600 53.600 58.173 -4.574 RESID 42 (C): H 7.630 7.630 7.514 0.116 RESID 43 (N): N 115.000 115.000 119.161 -4.161 RESID 43 (N): HA 4.880 4.880 4.375 0.505 RESID 43 (N): CA 53.000 53.000 55.236 -2.236 RESID 43 (N): H 8.840 8.840 8.794 0.046 RESID 44 (Y): N 117.400 117.400 112.867 4.533 RESID 44 (Y): HA 4.920 4.920 4.542 0.378 RESID 44 (Y): CA 56.100 56.100 57.912 -1.812 RESID 44 (Y): CB 41.000 41.000 39.482 1.518 RESID 44 (Y): H 7.780 7.780 7.674 0.106 RESID 45 (G): N 109.700 109.700 108.921 0.779 RESID 45 (G): CA 44.300 44.300 44.724 -0.424 RESID 45 (G): H 8.130 8.130 8.145 -0.015 RESID 46 (E): N 120.800 120.800 119.458 1.342 RESID 46 (E): HA 4.300 4.300 4.131 0.169 RESID 46 (E): CA 58.500 58.500 58.888 -0.388 RESID 46 (E): CB 29.300 29.300 29.844 -0.544 RESID 46 (E): H 9.240 9.240 8.596 0.644 RESID 47 (C): N 112.400 112.400 115.516 -3.116 RESID 47 (C): HA 4.860 4.860 4.374 0.486 RESID 47 (C): CA 57.100 57.100 59.786 -2.686 RESID 47 (C): CB 41.200 41.200 26.729 14.471 RESID 47 (C): H 8.540 8.540 7.351 1.189 RESID 48 (C): N 123.200 123.200 120.619 2.581 RESID 48 (C): HA 5.170 5.170 4.413 0.757 RESID 48 (C): CA 54.700 54.700 60.923 -6.223 RESID 48 (C): CB 45.700 45.700 26.919 18.780 RESID 48 (C): H 7.850 7.850 8.149 -0.299 RESID 49 (D): N 127.700 127.700 126.937 0.763 RESID 49 (D): HA 4.930 4.930 4.712 0.218 RESID 49 (D): CA 53.500 53.500 54.248 -0.748 RESID 49 (D): CB 42.400 42.400 42.281 0.119 RESID 49 (D): H 9.700 9.700 8.341 1.359 RESID 50 (Q): N 126.800 126.800 123.629 3.171 RESID 50 (Q): HA 3.950 3.950 3.941 0.009 RESID 50 (Q): CA 56.800 56.800 57.256 -0.456 RESID 50 (Q): CB 26.500 26.500 26.869 -0.368 RESID 50 (Q): H 9.500 9.500 8.918 0.582 RESID 51 (C): N 105.800 105.800 111.880 -6.080 RESID 51 (C): HA 4.640 4.640 4.081 0.559 RESID 51 (C): CB 43.200 43.200 24.494 18.706 RESID 51 (C): H 8.660 8.660 8.617 0.043 RESID 52 (R): N 121.000 121.000 117.525 3.475 RESID 52 (R): HA 4.680 4.680 4.479 0.201 RESID 52 (R): CA 55.300 55.300 54.046 1.254 RESID 52 (R): CB 33.100 33.100 34.227 -1.127 RESID 52 (R): H 7.980 7.980 7.090 0.890 RESID 53 (F): N 120.300 120.300 121.623 -1.323 RESID 53 (F): HA 5.040 5.040 4.629 0.411 RESID 53 (F): CA 56.100 56.100 56.877 -0.777 RESID 53 (F): CB 38.200 38.200 39.220 -1.020 RESID 53 (F): H 8.400 8.400 8.454 -0.054 RESID 54 (K): N 123.300 123.300 125.584 -2.284 RESID 54 (K): HA 4.260 4.260 4.139 0.121 RESID 54 (K): CA 57.500 57.500 56.595 0.905 RESID 54 (K): CB 34.200 34.200 32.416 1.784 RESID 54 (K): H 8.530 8.530 8.898 -0.368 RESID 55 (K): N 119.400 119.400 125.139 -5.739 RESID 55 (K): HA 4.110 4.110 4.005 0.105 RESID 55 (K): CA 56.500 56.500 56.989 -0.489 RESID 55 (K): CB 33.300 33.300 33.202 0.098 RESID 55 (K): H 8.440 8.440 8.384 0.056 RESID 56 (A): N 126.700 126.700 127.641 -0.941 RESID 56 (A): HA 3.930 3.930 4.030 -0.100 RESID 56 (A): CA 52.900 52.900 53.693 -0.793 RESID 56 (A): CB 18.100 18.100 18.016 0.084 RESID 56 (A): H 8.930 8.930 8.623 0.307 RESID 57 (G): N 109.300 109.300 111.409 -2.109 RESID 57 (G): CA 45.100 45.100 44.821 0.279 RESID 57 (G): H 8.460 8.460 8.449 0.011 RESID 58 (T): N 117.200 117.200 120.426 -3.226 RESID 58 (T): HA 4.260 4.260 4.338 -0.078 RESID 58 (T): CA 63.300 63.300 63.751 -0.451 RESID 58 (T): CB 69.600 69.600 69.164 0.436 RESID 58 (T): H 7.660 7.660 7.768 -0.108 RESID 59 (V): N 130.400 130.400 127.680 2.720 RESID 59 (V): HA 3.900 3.900 3.724 0.176 RESID 59 (V): CA 64.400 64.400 63.456 0.944 RESID 59 (V): CB 31.900 31.900 32.130 -0.230 RESID 59 (V): H 9.190 9.190 8.637 0.553 RESID 60 (C): N 121.800 121.800 126.833 -5.033 RESID 60 (C): HA 5.050 5.050 4.541 0.509 RESID 60 (C): CA 54.400 54.400 58.602 -4.202 RESID 60 (C): CB 43.000 43.000 27.410 15.590 RESID 60 (C): H 9.130 9.130 8.246 0.884 RESID 61 (R): N 124.100 124.100 117.609 6.491 RESID 61 (R): HA 4.360 4.360 4.675 -0.315 RESID 61 (R): H 7.580 7.580 7.286 0.294 RESID 62 (I): N 126.200 126.200 116.930 9.270 RESID 62 (I): HA 4.090 4.090 4.525 -0.435 RESID 62 (I): CA 60.300 60.300 60.745 -0.445 RESID 62 (I): CB 38.700 38.700 41.179 -2.479 RESID 62 (I): H 8.490 8.490 8.416 0.074 RESID 63 (A): N 129.400 129.400 132.722 -3.322 RESID 63 (A): HA 4.310 4.310 4.233 0.077 RESID 63 (A): CA 51.900 51.900 55.041 -3.141 RESID 63 (A): CB 20.600 20.600 19.409 1.191 RESID 63 (A): H 8.100 8.100 8.941 -0.841 RESID 64 (R): N 120.500 120.500 117.876 2.624 RESID 64 (R): HA 4.290 4.290 4.387 -0.097 RESID 64 (R): CA 56.200 56.200 56.255 -0.055 RESID 64 (R): CB 30.500 30.500 30.622 -0.122 RESID 64 (R): H 8.140 8.140 8.610 -0.470 RESID 65 (G): N 110.500 110.500 110.324 0.176 RESID 65 (G): CA 45.100 45.100 45.162 -0.062 RESID 65 (G): H 8.040 8.040 7.899 0.141 RESID 66 (D): N 120.700 120.700 119.841 0.859 RESID 66 (D): HA 4.610 4.610 4.678 -0.068 RESID 66 (D): CA 53.300 53.300 53.207 0.093 RESID 66 (D): CB 37.600 37.600 40.207 -2.607 RESID 66 (D): H 8.380 8.380 6.947 1.433 RESID 67 (W): N 120.100 120.100 123.047 -2.947 RESID 67 (W): HA 4.760 4.760 4.962 -0.202 RESID 67 (W): CA 57.200 57.200 57.944 -0.744 RESID 67 (W): CB 29.100 29.100 29.552 -0.452 RESID 67 (W): H 7.950 7.950 7.779 0.171 RESID 68 (N): N 118.400 118.400 117.912 0.488 RESID 68 (N): HA 4.790 4.790 4.962 -0.172 RESID 68 (N): CA 52.800 52.800 53.745 -0.945 RESID 68 (N): CB 39.300 39.300 40.419 -1.119 RESID 68 (N): H 8.180 8.180 8.551 -0.371 RESID 69 (D): N 118.500 118.500 118.851 -0.351 RESID 69 (D): HA 4.620 4.620 4.414 0.206 RESID 69 (D): CA 53.200 53.200 56.212 -3.012 RESID 69 (D): CB 38.000 38.000 41.228 -3.228 RESID 69 (D): H 8.130 8.130 8.596 -0.466 RESID 70 (D): N 120.500 120.500 121.102 -0.602 RESID 70 (D): HA 5.100 5.100 4.838 0.262 RESID 70 (D): CA 52.500 52.500 54.164 -1.665 RESID 70 (D): CB 42.600 42.600 41.911 0.689 RESID 70 (D): H 8.140 8.140 8.355 -0.215 RESID 71 (Y): N 118.900 118.900 124.296 -5.396 RESID 71 (Y): HA 5.210 5.210 4.891 0.319 RESID 71 (Y): CA 56.300 56.300 57.142 -0.841 RESID 71 (Y): CB 42.200 42.200 42.744 -0.544 RESID 71 (Y): H 8.450 8.450 8.502 -0.052 RESID 72 (C): N 119.800 119.800 121.976 -2.176 RESID 72 (C): HA 4.900 4.900 4.477 0.423 RESID 72 (C): CA 53.400 53.400 59.062 -5.662 RESID 72 (C): CB 37.200 37.200 28.916 8.284 RESID 72 (C): H 9.330 9.330 8.486 0.844 RESID 73 (T): N 112.700 112.700 114.565 -1.865 RESID 73 (T): HA 4.440 4.440 4.439 0.001 RESID 73 (T): CA 62.300 62.300 60.704 1.596 RESID 73 (T): CB 71.300 71.300 69.321 1.979 RESID 73 (T): H 9.980 9.980 8.713 1.267 RESID 74 (G): N 111.500 111.500 110.142 1.358 RESID 74 (G): CA 45.300 45.300 46.747 -1.447 RESID 74 (G): H 8.530 8.530 7.789 0.741 RESID 75 (K): N 115.800 115.800 116.627 -0.827 RESID 75 (K): HA 4.090 4.090 4.673 -0.583 RESID 75 (K): CA 55.100 55.100 56.165 -1.065 RESID 75 (K): CB 34.200 34.200 35.116 -0.916 RESID 75 (K): H 7.880 7.880 7.563 0.317 RESID 76 (S): N 111.000 111.000 112.831 -1.831 RESID 76 (S): HA 4.200 4.200 3.996 0.204 RESID 76 (S): CA 61.300 61.300 55.459 5.841 RESID 76 (S): CB 64.300 64.300 65.485 -1.185 RESID 76 (S): H 6.510 6.510 6.917 -0.407 RESID 77 (S): N 117.300 117.300 114.442 2.858 RESID 77 (S): HA 4.210 4.210 4.245 -0.035 RESID 77 (S): CA 59.800 59.800 58.930 0.870 RESID 77 (S): CB 64.400 64.400 63.502 0.898 RESID 77 (S): H 9.070 9.070 8.358 0.712 RESID 78 (D): N 122.100 122.100 121.730 0.370 RESID 78 (D): HA 4.950 4.950 4.724 0.226 RESID 78 (D): CA 52.400 52.400 54.175 -1.775 RESID 78 (D): CB 40.800 40.800 44.016 -3.216 RESID 78 (D): H 8.340 8.340 7.547 0.793 RESID 79 (C): N 122.300 122.300 122.196 0.104 RESID 79 (C): HA 5.320 5.320 4.697 0.623 RESID 79 (C): CA 52.000 52.000 55.389 -3.389 RESID 79 (C): CB 39.300 39.300 27.980 11.320 RESID 79 (C): H 9.010 9.010 8.514 0.496 RESID 80 (P): HA 4.420 4.420 4.152 0.268 RESID 80 (P): CA 63.500 63.500 62.905 0.595 RESID 80 (P): CB 32.400 32.400 32.575 -0.175 RESID 81 (W): N 120.500 120.500 122.549 -2.049 RESID 81 (W): HA 4.550 4.550 4.191 0.359 RESID 81 (W): CA 56.400 56.400 58.386 -1.986 RESID 81 (W): CB 29.500 29.500 28.555 0.945 RESID 81 (W): H 8.400 8.400 7.392 1.008 RESID 82 (N): N 120.400 120.400 111.670 8.730 RESID 82 (N): HA 4.750 4.750 4.362 0.388 RESID 82 (N): CA 53.100 53.100 53.387 -0.287 RESID 82 (N): CB 39.000 39.000 37.567 1.433 RESID 82 (N): H 8.040 8.040 8.412 -0.372 N HA C CA CB H RESID 3 (P): ----- -0.437 ----- 0.803 0.070 ----- RESID 4 (V): 2.346 -0.047 ----- 2.892 -2.652 0.293 RESID 5 (C): 7.995 0.519 ----- -6.288 ----- 1.189 RESID 6 (G): 4.533 ----- ----- ----- ----- 1.258 RESID 7 (N): 1.940 -0.185 ----- ----- ----- 0.472 RESID 8 (K): -1.925 -0.624 ----- -0.683 1.518 0.497 RESID 9 (I): 1.424 -0.001 ----- 0.102 ----- -0.126 RESID 10 (L): 12.145 -0.110 ----- 1.839 ----- 0.601 RESID 11 (E): 11.534 0.749 ----- ----- 0.131 0.647 RESID 12 (Q): 2.449 0.072 ----- -0.868 1.833 -0.387 RESID 13 (G): 7.280 ----- ----- ----- ----- 0.638 RESID 14 (E): -1.483 0.434 ----- ----- -0.499 -0.517 RESID 15 (D): 2.683 0.230 ----- ----- ----- 0.558 RESID 16 (C): -2.747 -0.320 ----- -3.965 ----- -0.263 RESID 17 (D): -8.596 -0.293 ----- 2.526 ----- -0.005 RESID 18 (C): -0.314 0.519 ----- -4.620 17.191 0.636 RESID 19 (G): -2.953 ----- ----- ----- ----- -0.525 RESID 20 (S): 4.840 -0.035 ----- ----- -2.606 0.996 RESID 21 (P): ----- -0.176 ----- -1.624 ----- ----- RESID 22 (A): -4.030 -0.103 ----- 0.358 -0.375 0.166 RESID 23 (N): -2.387 0.073 ----- 0.806 2.094 -0.374 RESID 24 (C): -1.586 0.447 ----- ----- 17.246 0.011 RESID 25 (Q): 2.289 0.418 ----- -0.542 2.662 0.782 RESID 26 (D): -1.661 0.026 ----- ----- -0.187 -0.751 RESID 27 (R): 4.327 0.095 ----- -0.929 -0.044 0.485 RESID 28 (C): 0.235 -0.151 ----- -5.226 ----- -0.378 RESID 29 (C): -0.410 0.207 ----- ----- ----- -0.151 RESID 30 (N): 6.720 -0.347 ----- ----- -3.382 0.680 RESID 31 (A): 0.596 0.239 ----- -0.583 1.354 -0.274 RESID 32 (A): -7.357 0.160 ----- -0.755 0.490 -0.031 RESID 33 (T): -7.414 0.158 ----- -1.349 0.505 -0.094 RESID 34 (C): -4.232 -0.129 ----- ----- ----- 0.977 RESID 35 (K): -1.900 0.190 ----- 0.758 ----- -0.363 RESID 36 (L): -3.440 ----- ----- ----- ----- 0.141 RESID 37 (T): -1.318 -0.441 ----- 0.533 ----- 0.110 RESID 38 (P): ----- 0.209 ----- 0.492 ----- ----- RESID 39 (G): 0.710 ----- ----- 0.082 ----- 0.310 RESID 40 (S): 0.275 -0.371 ----- 0.634 0.008 0.011 RESID 41 (Q): -3.588 -0.336 ----- 0.169 0.661 0.286 RESID 42 (C): 0.953 0.350 ----- -4.574 ----- 0.116 RESID 43 (N): -4.161 0.505 ----- -2.236 ----- 0.046 RESID 44 (Y): 4.533 0.378 ----- -1.812 1.518 0.106 RESID 45 (G): 0.779 ----- ----- -0.424 ----- -0.015 RESID 46 (E): 1.342 0.169 ----- -0.388 -0.544 0.644 RESID 47 (C): -3.116 0.486 ----- -2.686 14.471 1.189 RESID 48 (C): 2.581 0.757 ----- -6.223 18.780 -0.299 RESID 49 (D): 0.763 0.218 ----- -0.748 0.119 1.359 RESID 50 (Q): 3.171 0.009 ----- -0.456 -0.368 0.582 RESID 51 (C): -6.080 0.559 ----- ----- 18.706 0.043 RESID 52 (R): 3.475 0.201 ----- 1.254 -1.127 0.890 RESID 53 (F): -1.323 0.411 ----- -0.777 -1.020 -0.054 RESID 54 (K): -2.284 0.121 ----- 0.905 1.784 -0.368 RESID 55 (K): -5.739 0.105 ----- -0.489 0.098 0.056 RESID 56 (A): -0.941 -0.100 ----- -0.793 0.084 0.307 RESID 57 (G): -2.109 ----- ----- 0.279 ----- 0.011 RESID 58 (T): -3.226 -0.078 ----- -0.451 0.436 -0.108 RESID 59 (V): 2.720 0.176 ----- 0.944 -0.230 0.553 RESID 60 (C): -5.033 0.509 ----- -4.202 15.590 0.884 RESID 61 (R): 6.491 -0.315 ----- ----- ----- 0.294 RESID 62 (I): 9.270 -0.435 ----- -0.445 -2.479 0.074 RESID 63 (A): -3.322 0.077 ----- -3.141 1.191 -0.841 RESID 64 (R): 2.624 -0.097 ----- -0.055 -0.122 -0.470 RESID 65 (G): 0.176 ----- ----- -0.062 ----- 0.141 RESID 66 (D): 0.859 -0.068 ----- 0.093 -2.607 1.433 RESID 67 (W): -2.947 -0.202 ----- -0.744 -0.452 0.171 RESID 68 (N): 0.488 -0.172 ----- -0.945 -1.119 -0.371 RESID 69 (D): -0.351 0.206 ----- -3.012 -3.228 -0.466 RESID 70 (D): -0.602 0.262 ----- -1.665 0.689 -0.215 RESID 71 (Y): -5.396 0.319 ----- -0.841 -0.544 -0.052 RESID 72 (C): -2.176 0.423 ----- -5.662 8.284 0.844 RESID 73 (T): -1.865 0.001 ----- 1.596 1.979 1.267 RESID 74 (G): 1.358 ----- ----- -1.447 ----- 0.741 RESID 75 (K): -0.827 -0.583 ----- -1.065 -0.916 0.317 RESID 76 (S): -1.831 0.204 ----- 5.841 -1.185 -0.407 RESID 77 (S): 2.858 -0.035 ----- 0.870 0.898 0.712 RESID 78 (D): 0.370 0.226 ----- -1.775 -3.216 0.793 RESID 79 (C): 0.104 0.623 ----- -3.389 11.320 0.496 RESID 80 (P): ----- 0.268 ----- 0.595 -0.175 ----- RESID 81 (W): -2.049 0.359 ----- -1.986 0.945 1.008 RESID 82 (N): 8.730 0.388 ----- -0.287 1.433 -0.372 DATA CS_STAT_INFO N RMS: 4.152 ppm Count: 76 Average Difference: -0.201 +/- 4.175 ppm DATA CS_STAT_INFO HA RMS: 0.367 ppm Count: 88 Average Difference: -0.130 +/- 0.345 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.313 ppm Count: 65 Average Difference: 0.865 +/- 2.161 ppm DATA CS_STAT_INFO CB RMS: 6.156 ppm Count: 54 Average Difference: -2.130 +/- 5.830 ppm DATA CS_STAT_INFO HN RMS: 0.588 ppm Count: 76 Average Difference: -0.244 +/- 0.538 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.820 4.820 4.576 0.244 RESID 2 (P): CA 61.900 61.900 62.399 -0.499 RESID 3 (P): HA 4.110 4.110 4.461 -0.351 RESID 3 (P): CA 63.200 63.200 62.772 0.428 RESID 3 (P): CB 30.800 30.800 30.955 -0.155 RESID 4 (V): N 121.900 121.900 118.426 3.474 RESID 4 (V): HA 4.180 4.180 4.479 -0.299 RESID 4 (V): CA 62.700 62.700 60.090 2.610 RESID 4 (V): CB 31.800 31.800 32.422 -0.622 RESID 4 (V): H 8.200 8.200 7.641 0.559 RESID 5 (C): N 133.000 133.000 127.987 5.013 RESID 5 (C): HA 5.000 5.000 4.494 0.506 RESID 5 (C): CA 53.100 53.100 60.345 -7.245 RESID 5 (C): H 9.470 9.470 9.535 -0.065 RESID 6 (G): N 121.200 121.200 117.022 4.178 RESID 6 (G): H 9.580 9.580 8.866 0.714 RESID 7 (N): N 120.500 120.500 118.683 1.817 RESID 7 (N): HA 4.730 4.730 4.722 0.008 RESID 7 (N): H 8.270 8.270 7.958 0.312 RESID 8 (K): N 113.600 113.600 117.125 -3.525 RESID 8 (K): HA 3.380 3.380 3.994 -0.614 RESID 8 (K): CA 56.800 56.800 58.114 -1.314 RESID 8 (K): CB 33.000 33.000 31.161 1.839 RESID 8 (K): H 8.800 8.800 7.746 1.054 RESID 9 (I): N 119.200 119.200 119.607 -0.407 RESID 9 (I): HA 4.240 4.240 4.254 -0.014 RESID 9 (I): CA 59.700 59.700 59.880 -0.180 RESID 9 (I): H 7.500 7.500 7.613 -0.113 RESID 10 (L): N 135.300 135.300 129.992 5.308 RESID 10 (L): HA 4.510 4.510 4.476 0.034 RESID 10 (L): CA 55.700 55.700 54.906 0.794 RESID 10 (L): H 9.270 9.270 8.859 0.411 RESID 11 (E): N 131.700 131.700 119.152 12.548 RESID 11 (E): HA 4.610 4.610 4.528 0.082 RESID 11 (E): CB 29.100 29.100 31.966 -2.866 RESID 11 (E): H 9.070 9.070 8.209 0.861 RESID 12 (Q): N 120.500 120.500 122.306 -1.806 RESID 12 (Q): HA 4.060 4.060 4.169 -0.109 RESID 12 (Q): CA 57.800 57.800 55.507 2.293 RESID 12 (Q): CB 29.700 29.700 27.360 2.340 RESID 12 (Q): H 8.420 8.420 7.981 0.439 RESID 13 (G): N 113.400 113.400 111.699 1.701 RESID 13 (G): H 8.840 8.840 8.720 0.120 RESID 14 (E): N 119.900 119.900 117.105 2.795 RESID 14 (E): HA 4.640 4.640 4.304 0.336 RESID 14 (E): CB 29.800 29.800 30.318 -0.518 RESID 14 (E): H 8.180 8.180 8.180 0.000 RESID 15 (D): N 119.300 119.300 116.529 2.771 RESID 15 (D): HA 4.790 4.790 4.372 0.418 RESID 15 (D): H 8.790 8.790 8.781 0.009 RESID 16 (C): N 114.200 114.200 115.721 -1.521 RESID 16 (C): HA 4.400 4.400 4.514 -0.114 RESID 16 (C): CA 53.900 53.900 58.402 -4.502 RESID 16 (C): H 7.780 7.780 8.028 -0.248 RESID 17 (D): N 116.500 116.500 121.273 -4.773 RESID 17 (D): HA 4.610 4.610 4.870 -0.260 RESID 17 (D): CA 55.300 55.300 52.975 2.325 RESID 17 (D): H 8.240 8.240 7.980 0.260 RESID 18 (C): N 121.400 121.400 119.709 1.691 RESID 18 (C): HA 5.180 5.180 4.796 0.384 RESID 18 (C): CA 54.500 54.500 58.366 -3.866 RESID 18 (C): CB 47.900 47.900 31.017 16.883 RESID 18 (C): H 9.110 9.110 8.616 0.494 RESID 19 (G): N 109.200 109.200 111.247 -2.047 RESID 19 (G): H 8.350 8.350 8.739 -0.389 RESID 20 (S): N 117.000 117.000 113.609 3.391 RESID 20 (S): HA 4.790 4.790 4.799 -0.009 RESID 20 (S): CB 62.800 62.800 64.834 -2.034 RESID 20 (S): H 8.630 8.630 7.711 0.919 RESID 21 (P): HA 4.120 4.120 4.242 -0.122 RESID 21 (P): CA 63.100 63.100 65.300 -2.200 RESID 22 (A): N 116.400 116.400 117.620 -1.220 RESID 22 (A): HA 4.190 4.190 4.344 -0.154 RESID 22 (A): CA 54.100 54.100 53.312 0.787 RESID 22 (A): CB 18.700 18.700 19.354 -0.654 RESID 22 (A): H 8.020 8.020 8.075 -0.055 RESID 23 (N): N 113.600 113.600 116.467 -2.867 RESID 23 (N): HA 4.880 4.880 4.840 0.040 RESID 23 (N): CA 53.000 53.000 52.617 0.383 RESID 23 (N): CB 40.500 40.500 40.054 0.446 RESID 23 (N): H 7.620 7.620 8.034 -0.414 RESID 24 (C): N 121.000 121.000 122.048 -1.048 RESID 24 (C): HA 4.770 4.770 4.331 0.439 RESID 24 (C): CB 42.600 42.600 25.365 17.235 RESID 24 (C): H 7.790 7.790 7.895 -0.105 RESID 25 (Q): N 129.500 129.500 127.815 1.685 RESID 25 (Q): HA 4.610 4.610 4.318 0.292 RESID 25 (Q): CA 55.400 55.400 55.483 -0.083 RESID 25 (Q): CB 29.700 29.700 27.462 2.238 RESID 25 (Q): H 9.270 9.270 8.358 0.912 RESID 26 (D): N 119.600 119.600 121.207 -1.607 RESID 26 (D): HA 4.890 4.890 4.781 0.109 RESID 26 (D): CB 42.700 42.700 42.122 0.578 RESID 26 (D): H 7.670 7.670 7.791 -0.121 RESID 27 (R): N 125.100 125.100 122.437 2.663 RESID 27 (R): HA 4.230 4.230 4.093 0.137 RESID 27 (R): CA 57.600 57.600 58.309 -0.709 RESID 27 (R): CB 29.700 29.700 30.082 -0.382 RESID 27 (R): H 9.050 9.050 8.626 0.424 RESID 28 (C): N 115.300 115.300 114.336 0.964 RESID 28 (C): HA 4.740 4.740 4.596 0.144 RESID 28 (C): CA 52.600 52.600 58.088 -5.488 RESID 28 (C): H 7.880 7.880 7.996 -0.116 RESID 29 (C): N 118.400 118.400 118.820 -0.420 RESID 29 (C): HA 4.790 4.790 4.730 0.060 RESID 29 (C): H 7.650 7.650 7.685 -0.035 RESID 30 (N): N 127.300 127.300 122.050 5.250 RESID 30 (N): HA 4.690 4.690 5.045 -0.355 RESID 30 (N): CB 37.600 37.600 42.017 -4.417 RESID 30 (N): H 9.040 9.040 8.290 0.750 RESID 31 (A): N 128.800 128.800 129.859 -1.059 RESID 31 (A): HA 4.310 4.310 4.591 -0.281 RESID 31 (A): CA 54.200 54.200 54.417 -0.217 RESID 31 (A): CB 19.700 19.700 18.837 0.863 RESID 31 (A): H 8.510 8.510 8.689 -0.179 RESID 32 (A): N 113.300 113.300 119.140 -5.840 RESID 32 (A): HA 4.220 4.220 4.028 0.192 RESID 32 (A): CA 53.700 53.700 54.102 -0.402 RESID 32 (A): CB 19.300 19.300 18.815 0.485 RESID 32 (A): H 8.150 8.150 8.221 -0.071 RESID 33 (T): N 104.100 104.100 109.718 -5.618 RESID 33 (T): HA 4.540 4.540 4.469 0.071 RESID 33 (T): CA 60.500 60.500 61.615 -1.115 RESID 33 (T): CB 70.900 70.900 70.144 0.756 RESID 33 (T): H 7.420 7.420 7.288 0.132 RESID 34 (C): N 115.600 115.600 119.835 -4.235 RESID 34 (C): HA 3.960 3.960 4.199 -0.239 RESID 34 (C): H 8.990 8.990 8.125 0.865 RESID 35 (K): N 115.000 115.000 115.652 -0.652 RESID 35 (K): HA 4.850 4.850 5.105 -0.255 RESID 35 (K): CA 55.100 55.100 54.548 0.552 RESID 35 (K): H 7.310 7.310 7.711 -0.401 RESID 36 (L): N 119.000 119.000 122.323 -3.323 RESID 36 (L): H 8.630 8.630 8.741 -0.111 RESID 37 (T): N 113.100 113.100 117.335 -4.235 RESID 37 (T): HA 4.250 4.250 4.551 -0.301 RESID 37 (T): CA 59.700 59.700 59.942 -0.242 RESID 37 (T): H 8.120 8.120 8.199 -0.079 RESID 38 (P): HA 4.380 4.380 4.259 0.121 RESID 38 (P): CA 64.700 64.700 64.126 0.574 RESID 39 (G): N 113.100 113.100 112.263 0.837 RESID 39 (G): CA 45.100 45.100 44.822 0.278 RESID 39 (G): H 8.820 8.820 8.560 0.260 RESID 40 (S): N 117.600 117.600 115.449 2.151 RESID 40 (S): HA 4.520 4.520 5.001 -0.481 RESID 40 (S): CA 59.000 59.000 57.593 1.407 RESID 40 (S): CB 63.700 63.700 65.612 -1.912 RESID 40 (S): H 8.200 8.200 7.680 0.520 RESID 41 (Q): N 120.700 120.700 121.611 -0.911 RESID 41 (Q): HA 4.070 4.070 4.272 -0.202 RESID 41 (Q): CA 55.100 55.100 56.055 -0.955 RESID 41 (Q): CB 30.100 30.100 30.758 -0.657 RESID 41 (Q): H 9.150 9.150 7.997 1.153 RESID 42 (C): N 113.300 113.300 119.610 -6.310 RESID 42 (C): HA 4.530 4.530 4.678 -0.148 RESID 42 (C): CA 53.600 53.600 58.581 -4.981 RESID 42 (C): H 7.630 7.630 7.387 0.243 RESID 43 (N): N 115.000 115.000 124.468 -9.468 RESID 43 (N): HA 4.880 4.880 4.678 0.202 RESID 43 (N): CA 53.000 53.000 53.560 -0.560 RESID 43 (N): H 8.840 8.840 8.915 -0.075 RESID 44 (Y): N 117.400 117.400 117.425 -0.025 RESID 44 (Y): HA 4.920 4.920 4.530 0.390 RESID 44 (Y): CA 56.100 56.100 58.255 -2.155 RESID 44 (Y): CB 41.000 41.000 39.022 1.978 RESID 44 (Y): H 7.780 7.780 7.375 0.405 RESID 45 (G): N 109.700 109.700 112.971 -3.271 RESID 45 (G): CA 44.300 44.300 44.969 -0.669 RESID 45 (G): H 8.130 8.130 7.872 0.258 RESID 46 (E): N 120.800 120.800 118.907 1.893 RESID 46 (E): HA 4.300 4.300 4.039 0.261 RESID 46 (E): CA 58.500 58.500 59.283 -0.783 RESID 46 (E): CB 29.300 29.300 29.834 -0.534 RESID 46 (E): H 9.240 9.240 8.530 0.710 RESID 47 (C): N 112.400 112.400 115.661 -3.261 RESID 47 (C): HA 4.860 4.860 4.585 0.275 RESID 47 (C): CA 57.100 57.100 59.628 -2.528 RESID 47 (C): CB 41.200 41.200 26.483 14.717 RESID 47 (C): H 8.540 8.540 7.433 1.107 RESID 48 (C): N 123.200 123.200 119.618 3.582 RESID 48 (C): HA 5.170 5.170 4.533 0.637 RESID 48 (C): CA 54.700 54.700 59.924 -5.224 RESID 48 (C): CB 45.700 45.700 26.783 18.917 RESID 48 (C): H 7.850 7.850 8.054 -0.204 RESID 49 (D): N 127.700 127.700 121.792 5.908 RESID 49 (D): HA 4.930 4.930 4.635 0.295 RESID 49 (D): CA 53.500 53.500 54.666 -1.166 RESID 49 (D): CB 42.400 42.400 42.933 -0.533 RESID 49 (D): H 9.700 9.700 8.193 1.507 RESID 50 (Q): N 126.800 126.800 125.228 1.572 RESID 50 (Q): HA 3.950 3.950 3.986 -0.036 RESID 50 (Q): CA 56.800 56.800 56.996 -0.196 RESID 50 (Q): CB 26.500 26.500 27.260 -0.760 RESID 50 (Q): H 9.500 9.500 9.136 0.364 RESID 51 (C): N 105.800 105.800 113.315 -7.515 RESID 51 (C): HA 4.640 4.640 4.301 0.339 RESID 51 (C): CB 43.200 43.200 25.364 17.836 RESID 51 (C): H 8.660 8.660 8.494 0.166 RESID 52 (R): N 121.000 121.000 117.614 3.386 RESID 52 (R): HA 4.680 4.680 4.427 0.253 RESID 52 (R): CA 55.300 55.300 54.591 0.709 RESID 52 (R): CB 33.100 33.100 34.178 -1.078 RESID 52 (R): H 7.980 7.980 7.344 0.636 RESID 53 (F): N 120.300 120.300 120.292 0.008 RESID 53 (F): HA 5.040 5.040 4.518 0.522 RESID 53 (F): CA 56.100 56.100 57.577 -1.476 RESID 53 (F): CB 38.200 38.200 39.130 -0.930 RESID 53 (F): H 8.400 8.400 8.362 0.038 RESID 54 (K): N 123.300 123.300 124.120 -0.820 RESID 54 (K): HA 4.260 4.260 4.195 0.065 RESID 54 (K): CA 57.500 57.500 56.222 1.278 RESID 54 (K): CB 34.200 34.200 32.141 2.059 RESID 54 (K): H 8.530 8.530 8.432 0.098 RESID 55 (K): N 119.400 119.400 125.297 -5.897 RESID 55 (K): HA 4.110 4.110 4.015 0.095 RESID 55 (K): CA 56.500 56.500 56.877 -0.377 RESID 55 (K): CB 33.300 33.300 33.081 0.219 RESID 55 (K): H 8.440 8.440 8.038 0.402 RESID 56 (A): N 126.700 126.700 128.159 -1.459 RESID 56 (A): HA 3.930 3.930 4.063 -0.133 RESID 56 (A): CA 52.900 52.900 53.717 -0.817 RESID 56 (A): CB 18.100 18.100 18.118 -0.018 RESID 56 (A): H 8.930 8.930 8.588 0.342 RESID 57 (G): N 109.300 109.300 111.501 -2.201 RESID 57 (G): CA 45.100 45.100 44.838 0.262 RESID 57 (G): H 8.460 8.460 8.464 -0.004 RESID 58 (T): N 117.200 117.200 120.244 -3.044 RESID 58 (T): HA 4.260 4.260 4.419 -0.159 RESID 58 (T): CA 63.300 63.300 63.518 -0.218 RESID 58 (T): CB 69.600 69.600 69.277 0.323 RESID 58 (T): H 7.660 7.660 7.779 -0.119 RESID 59 (V): N 130.400 130.400 128.032 2.368 RESID 59 (V): HA 3.900 3.900 3.752 0.148 RESID 59 (V): CA 64.400 64.400 62.136 2.264 RESID 59 (V): CB 31.900 31.900 31.801 0.099 RESID 59 (V): H 9.190 9.190 8.702 0.488 RESID 60 (C): N 121.800 121.800 126.638 -4.838 RESID 60 (C): HA 5.050 5.050 4.556 0.494 RESID 60 (C): CA 54.400 54.400 58.104 -3.704 RESID 60 (C): CB 43.000 43.000 27.833 15.167 RESID 60 (C): H 9.130 9.130 8.078 1.052 RESID 61 (R): N 124.100 124.100 118.441 5.659 RESID 61 (R): HA 4.360 4.360 4.592 -0.232 RESID 61 (R): H 7.580 7.580 7.316 0.264 RESID 62 (I): N 126.200 126.200 117.165 9.035 RESID 62 (I): HA 4.090 4.090 4.555 -0.465 RESID 62 (I): CA 60.300 60.300 60.647 -0.347 RESID 62 (I): CB 38.700 38.700 40.778 -2.078 RESID 62 (I): H 8.490 8.490 8.490 -0.000 RESID 63 (A): N 129.400 129.400 132.522 -3.122 RESID 63 (A): HA 4.310 4.310 4.343 -0.033 RESID 63 (A): CA 51.900 51.900 55.046 -3.146 RESID 63 (A): CB 20.600 20.600 19.521 1.079 RESID 63 (A): H 8.100 8.100 9.065 -0.965 RESID 64 (R): N 120.500 120.500 118.138 2.362 RESID 64 (R): HA 4.290 4.290 4.414 -0.124 RESID 64 (R): CA 56.200 56.200 56.135 0.065 RESID 64 (R): CB 30.500 30.500 30.432 0.068 RESID 64 (R): H 8.140 8.140 8.711 -0.571 RESID 65 (G): N 110.500 110.500 109.708 0.792 RESID 65 (G): CA 45.100 45.100 45.210 -0.110 RESID 65 (G): H 8.040 8.040 7.920 0.120 RESID 66 (D): N 120.700 120.700 120.914 -0.214 RESID 66 (D): HA 4.610 4.610 4.799 -0.189 RESID 66 (D): CA 53.300 53.300 53.805 -0.505 RESID 66 (D): CB 37.600 37.600 41.110 -3.510 RESID 66 (D): H 8.380 8.380 6.915 1.465 RESID 67 (W): N 120.100 120.100 123.483 -3.383 RESID 67 (W): HA 4.760 4.760 4.956 -0.196 RESID 67 (W): CA 57.200 57.200 58.223 -1.023 RESID 67 (W): CB 29.100 29.100 29.427 -0.327 RESID 67 (W): H 7.950 7.950 7.953 -0.003 RESID 68 (N): N 118.400 118.400 117.833 0.567 RESID 68 (N): HA 4.790 4.790 4.952 -0.162 RESID 68 (N): CA 52.800 52.800 53.708 -0.908 RESID 68 (N): CB 39.300 39.300 40.419 -1.119 RESID 68 (N): H 8.180 8.180 8.541 -0.361 RESID 69 (D): N 118.500 118.500 118.853 -0.353 RESID 69 (D): HA 4.620 4.620 4.461 0.159 RESID 69 (D): CA 53.200 53.200 56.193 -2.993 RESID 69 (D): CB 38.000 38.000 41.221 -3.221 RESID 69 (D): H 8.130 8.130 8.582 -0.452 RESID 70 (D): N 120.500 120.500 121.040 -0.540 RESID 70 (D): HA 5.100 5.100 4.857 0.243 RESID 70 (D): CA 52.500 52.500 54.100 -1.600 RESID 70 (D): CB 42.600 42.600 41.907 0.693 RESID 70 (D): H 8.140 8.140 8.403 -0.263 RESID 71 (Y): N 118.900 118.900 124.264 -5.364 RESID 71 (Y): HA 5.210 5.210 4.896 0.314 RESID 71 (Y): CA 56.300 56.300 57.190 -0.889 RESID 71 (Y): CB 42.200 42.200 42.688 -0.488 RESID 71 (Y): H 8.450 8.450 8.223 0.227 RESID 72 (C): N 119.800 119.800 122.977 -3.177 RESID 72 (C): HA 4.900 4.900 4.459 0.441 RESID 72 (C): CA 53.400 53.400 59.436 -6.036 RESID 72 (C): CB 37.200 37.200 29.244 7.956 RESID 72 (C): H 9.330 9.330 8.577 0.753 RESID 73 (T): N 112.700 112.700 114.970 -2.270 RESID 73 (T): HA 4.440 4.440 4.413 0.027 RESID 73 (T): CA 62.300 62.300 60.789 1.511 RESID 73 (T): CB 71.300 71.300 69.223 2.077 RESID 73 (T): H 9.980 9.980 8.775 1.205 RESID 74 (G): N 111.500 111.500 110.971 0.529 RESID 74 (G): CA 45.300 45.300 46.625 -1.325 RESID 74 (G): H 8.530 8.530 7.691 0.839 RESID 75 (K): N 115.800 115.800 116.673 -0.873 RESID 75 (K): HA 4.090 4.090 4.644 -0.554 RESID 75 (K): CA 55.100 55.100 55.516 -0.416 RESID 75 (K): CB 34.200 34.200 33.996 0.204 RESID 75 (K): H 7.880 7.880 7.607 0.273 RESID 76 (S): N 111.000 111.000 112.628 -1.628 RESID 76 (S): HA 4.200 4.200 3.857 0.343 RESID 76 (S): CA 61.300 61.300 56.701 4.599 RESID 76 (S): CB 64.300 64.300 64.115 0.185 RESID 76 (S): H 6.510 6.510 6.717 -0.207 RESID 77 (S): N 117.300 117.300 113.933 3.367 RESID 77 (S): HA 4.210 4.210 4.450 -0.240 RESID 77 (S): CA 59.800 59.800 58.065 1.736 RESID 77 (S): CB 64.400 64.400 63.863 0.537 RESID 77 (S): H 9.070 9.070 8.235 0.835 RESID 78 (D): N 122.100 122.100 121.772 0.328 RESID 78 (D): HA 4.950 4.950 4.675 0.275 RESID 78 (D): CA 52.400 52.400 53.440 -1.040 RESID 78 (D): CB 40.800 40.800 44.582 -3.782 RESID 78 (D): H 8.340 8.340 7.298 1.042 RESID 79 (C): N 122.300 122.300 121.818 0.482 RESID 79 (C): HA 5.320 5.320 4.739 0.581 RESID 79 (C): CA 52.000 52.000 55.524 -3.524 RESID 79 (C): CB 39.300 39.300 27.670 11.630 RESID 79 (C): H 9.010 9.010 8.323 0.687 RESID 80 (P): HA 4.420 4.420 4.140 0.280 RESID 80 (P): CA 63.500 63.500 62.847 0.653 RESID 80 (P): CB 32.400 32.400 32.568 -0.168 RESID 81 (W): N 120.500 120.500 123.357 -2.857 RESID 81 (W): HA 4.550 4.550 4.095 0.455 RESID 81 (W): CA 56.400 56.400 58.876 -2.476 RESID 81 (W): CB 29.500 29.500 28.427 1.073 RESID 81 (W): H 8.400 8.400 7.352 1.048 RESID 82 (N): N 120.400 120.400 112.680 7.720 RESID 82 (N): HA 4.750 4.750 4.485 0.265 RESID 82 (N): CA 53.100 53.100 53.299 -0.199 RESID 82 (N): CB 39.000 39.000 37.905 1.095 RESID 82 (N): H 8.040 8.040 8.311 -0.271 N HA C CA CB H RESID 3 (P): ----- -0.351 ----- 0.428 -0.155 ----- RESID 4 (V): 3.474 -0.299 ----- 2.610 -0.622 0.559 RESID 5 (C): 5.013 0.506 ----- -7.245 ----- -0.065 RESID 6 (G): 4.178 ----- ----- ----- ----- 0.714 RESID 7 (N): 1.817 0.008 ----- ----- ----- 0.312 RESID 8 (K): -3.525 -0.614 ----- -1.314 1.839 1.054 RESID 9 (I): -0.407 -0.014 ----- -0.180 ----- -0.113 RESID 10 (L): 5.308 0.034 ----- 0.794 ----- 0.411 RESID 11 (E): 12.548 0.082 ----- ----- -2.866 0.861 RESID 12 (Q): -1.806 -0.109 ----- 2.293 2.340 0.439 RESID 13 (G): 1.701 ----- ----- ----- ----- 0.120 RESID 14 (E): 2.795 0.336 ----- ----- -0.518 0.000 RESID 15 (D): 2.771 0.418 ----- ----- ----- 0.009 RESID 16 (C): -1.521 -0.114 ----- -4.502 ----- -0.248 RESID 17 (D): -4.773 -0.260 ----- 2.325 ----- 0.260 RESID 18 (C): 1.691 0.384 ----- -3.866 16.883 0.494 RESID 19 (G): -2.047 ----- ----- ----- ----- -0.389 RESID 20 (S): 3.391 -0.009 ----- ----- -2.034 0.919 RESID 21 (P): ----- -0.122 ----- -2.200 ----- ----- RESID 22 (A): -1.220 -0.154 ----- 0.787 -0.654 -0.055 RESID 23 (N): -2.867 0.040 ----- 0.383 0.446 -0.414 RESID 24 (C): -1.048 0.439 ----- ----- 17.235 -0.105 RESID 25 (Q): 1.685 0.292 ----- -0.083 2.238 0.912 RESID 26 (D): -1.607 0.109 ----- ----- 0.578 -0.121 RESID 27 (R): 2.663 0.137 ----- -0.709 -0.382 0.424 RESID 28 (C): 0.964 0.144 ----- -5.488 ----- -0.116 RESID 29 (C): -0.420 0.060 ----- ----- ----- -0.035 RESID 30 (N): 5.250 -0.355 ----- ----- -4.417 0.750 RESID 31 (A): -1.059 -0.281 ----- -0.217 0.863 -0.179 RESID 32 (A): -5.840 0.192 ----- -0.402 0.485 -0.071 RESID 33 (T): -5.618 0.071 ----- -1.115 0.756 0.132 RESID 34 (C): -4.235 -0.239 ----- ----- ----- 0.865 RESID 35 (K): -0.652 -0.255 ----- 0.552 ----- -0.401 RESID 36 (L): -3.323 ----- ----- ----- ----- -0.111 RESID 37 (T): -4.235 -0.301 ----- -0.242 ----- -0.079 RESID 38 (P): ----- 0.121 ----- 0.574 ----- ----- RESID 39 (G): 0.837 ----- ----- 0.278 ----- 0.260 RESID 40 (S): 2.151 -0.481 ----- 1.407 -1.912 0.520 RESID 41 (Q): -0.911 -0.202 ----- -0.955 -0.657 1.153 RESID 42 (C): -6.310 -0.148 ----- -4.981 ----- 0.243 RESID 43 (N): -9.468 0.202 ----- -0.560 ----- -0.075 RESID 44 (Y): -0.025 0.390 ----- -2.155 1.978 0.405 RESID 45 (G): -3.271 ----- ----- -0.669 ----- 0.258 RESID 46 (E): 1.893 0.261 ----- -0.783 -0.534 0.710 RESID 47 (C): -3.261 0.275 ----- -2.528 14.717 1.107 RESID 48 (C): 3.582 0.637 ----- -5.224 18.917 -0.204 RESID 49 (D): 5.908 0.295 ----- -1.166 -0.533 1.507 RESID 50 (Q): 1.572 -0.036 ----- -0.196 -0.760 0.364 RESID 51 (C): -7.515 0.339 ----- ----- 17.836 0.166 RESID 52 (R): 3.386 0.253 ----- 0.709 -1.078 0.636 RESID 53 (F): 0.008 0.522 ----- -1.476 -0.930 0.038 RESID 54 (K): -0.820 0.065 ----- 1.278 2.059 0.098 RESID 55 (K): -5.897 0.095 ----- -0.377 0.219 0.402 RESID 56 (A): -1.459 -0.133 ----- -0.817 -0.018 0.342 RESID 57 (G): -2.201 ----- ----- 0.262 ----- -0.004 RESID 58 (T): -3.044 -0.159 ----- -0.218 0.323 -0.119 RESID 59 (V): 2.368 0.148 ----- 2.264 0.099 0.488 RESID 60 (C): -4.838 0.494 ----- -3.704 15.167 1.052 RESID 61 (R): 5.659 -0.232 ----- ----- ----- 0.264 RESID 62 (I): 9.035 -0.465 ----- -0.347 -2.078 -0.000 RESID 63 (A): -3.122 -0.033 ----- -3.146 1.079 -0.965 RESID 64 (R): 2.362 -0.124 ----- 0.065 0.068 -0.571 RESID 65 (G): 0.792 ----- ----- -0.110 ----- 0.120 RESID 66 (D): -0.214 -0.189 ----- -0.505 -3.510 1.465 RESID 67 (W): -3.383 -0.196 ----- -1.023 -0.327 -0.003 RESID 68 (N): 0.567 -0.162 ----- -0.908 -1.119 -0.361 RESID 69 (D): -0.353 0.159 ----- -2.993 -3.221 -0.452 RESID 70 (D): -0.540 0.243 ----- -1.600 0.693 -0.263 RESID 71 (Y): -5.364 0.314 ----- -0.889 -0.488 0.227 RESID 72 (C): -3.177 0.441 ----- -6.036 7.956 0.753 RESID 73 (T): -2.270 0.027 ----- 1.511 2.077 1.205 RESID 74 (G): 0.529 ----- ----- -1.325 ----- 0.839 RESID 75 (K): -0.873 -0.554 ----- -0.416 0.204 0.273 RESID 76 (S): -1.628 0.343 ----- 4.599 0.185 -0.207 RESID 77 (S): 3.367 -0.240 ----- 1.736 0.537 0.835 RESID 78 (D): 0.328 0.275 ----- -1.040 -3.782 1.042 RESID 79 (C): 0.482 0.581 ----- -3.524 11.630 0.687 RESID 80 (P): ----- 0.280 ----- 0.653 -0.168 ----- RESID 81 (W): -2.857 0.455 ----- -2.476 1.073 1.048 RESID 82 (N): 7.720 0.265 ----- -0.199 1.095 -0.271 DATA CS_STAT_INFO N RMS: 3.832 ppm Count: 76 Average Difference: 0.147 +/- 3.855 ppm DATA CS_STAT_INFO HA RMS: 0.343 ppm Count: 88 Average Difference: -0.108 +/- 0.327 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.316 ppm Count: 65 Average Difference: 0.845 +/- 2.173 ppm DATA CS_STAT_INFO CB RMS: 6.115 ppm Count: 54 Average Difference: -2.015 +/- 5.828 ppm DATA CS_STAT_INFO HN RMS: 0.582 ppm Count: 76 Average Difference: -0.286 +/- 0.510 ppm ############################################################################ For conformer 21: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.820 4.820 4.439 0.381 RESID 2 (P): CA 61.900 61.900 64.672 -2.772 RESID 3 (P): HA 4.110 4.110 4.404 -0.294 RESID 3 (P): CA 63.200 63.200 62.318 0.882 RESID 3 (P): CB 30.800 30.800 31.282 -0.482 RESID 4 (V): N 121.900 121.900 123.367 -1.467 RESID 4 (V): HA 4.180 4.180 4.301 -0.121 RESID 4 (V): CA 62.700 62.700 60.566 2.134 RESID 4 (V): CB 31.800 31.800 33.164 -1.365 RESID 4 (V): H 8.200 8.200 7.720 0.480 RESID 5 (C): N 133.000 133.000 129.132 3.868 RESID 5 (C): HA 5.000 5.000 4.531 0.469 RESID 5 (C): CA 53.100 53.100 59.224 -6.125 RESID 5 (C): H 9.470 9.470 8.909 0.561 RESID 6 (G): N 121.200 121.200 118.804 2.396 RESID 6 (G): H 9.580 9.580 9.208 0.372 RESID 7 (N): N 120.500 120.500 118.466 2.034 RESID 7 (N): HA 4.730 4.730 4.760 -0.030 RESID 7 (N): H 8.270 8.270 8.184 0.086 RESID 8 (K): N 113.600 113.600 116.868 -3.268 RESID 8 (K): HA 3.380 3.380 4.045 -0.665 RESID 8 (K): CA 56.800 56.800 58.023 -1.223 RESID 8 (K): CB 33.000 33.000 30.851 2.149 RESID 8 (K): H 8.800 8.800 8.122 0.678 RESID 9 (I): N 119.200 119.200 117.926 1.274 RESID 9 (I): HA 4.240 4.240 4.423 -0.183 RESID 9 (I): CA 59.700 59.700 59.386 0.314 RESID 9 (I): H 7.500 7.500 7.702 -0.202 RESID 10 (L): N 135.300 135.300 128.567 6.733 RESID 10 (L): HA 4.510 4.510 4.598 -0.088 RESID 10 (L): CA 55.700 55.700 55.956 -0.257 RESID 10 (L): H 9.270 9.270 8.877 0.393 RESID 11 (E): N 131.700 131.700 119.623 12.077 RESID 11 (E): HA 4.610 4.610 4.412 0.198 RESID 11 (E): CB 29.100 29.100 32.063 -2.963 RESID 11 (E): H 9.070 9.070 8.658 0.412 RESID 12 (Q): N 120.500 120.500 122.083 -1.583 RESID 12 (Q): HA 4.060 4.060 4.191 -0.131 RESID 12 (Q): CA 57.800 57.800 55.209 2.591 RESID 12 (Q): CB 29.700 29.700 27.253 2.446 RESID 12 (Q): H 8.420 8.420 7.949 0.471 RESID 13 (G): N 113.400 113.400 111.537 1.863 RESID 13 (G): H 8.840 8.840 8.675 0.165 RESID 14 (E): N 119.900 119.900 117.280 2.620 RESID 14 (E): HA 4.640 4.640 4.261 0.379 RESID 14 (E): CB 29.800 29.800 29.990 -0.190 RESID 14 (E): H 8.180 8.180 8.085 0.095 RESID 15 (D): N 119.300 119.300 117.646 1.654 RESID 15 (D): HA 4.790 4.790 4.582 0.208 RESID 15 (D): H 8.790 8.790 8.752 0.038 RESID 16 (C): N 114.200 114.200 115.920 -1.720 RESID 16 (C): HA 4.400 4.400 4.346 0.054 RESID 16 (C): CA 53.900 53.900 58.775 -4.875 RESID 16 (C): H 7.780 7.780 8.388 -0.608 RESID 17 (D): N 116.500 116.500 119.843 -3.343 RESID 17 (D): HA 4.610 4.610 5.103 -0.493 RESID 17 (D): CA 55.300 55.300 52.654 2.646 RESID 17 (D): H 8.240 8.240 8.001 0.239 RESID 18 (C): N 121.400 121.400 120.415 0.985 RESID 18 (C): HA 5.180 5.180 4.960 0.220 RESID 18 (C): CA 54.500 54.500 58.322 -3.822 RESID 18 (C): CB 47.900 47.900 30.200 17.700 RESID 18 (C): H 9.110 9.110 8.558 0.552 RESID 19 (G): N 109.200 109.200 111.383 -2.183 RESID 19 (G): H 8.350 8.350 8.667 -0.317 RESID 20 (S): N 117.000 117.000 113.746 3.254 RESID 20 (S): HA 4.790 4.790 4.831 -0.041 RESID 20 (S): CB 62.800 62.800 64.034 -1.234 RESID 20 (S): H 8.630 8.630 7.758 0.872 RESID 21 (P): HA 4.120 4.120 4.242 -0.122 RESID 21 (P): CA 63.100 63.100 65.306 -2.207 RESID 22 (A): N 116.400 116.400 117.454 -1.054 RESID 22 (A): HA 4.190 4.190 4.324 -0.134 RESID 22 (A): CA 54.100 54.100 53.165 0.935 RESID 22 (A): CB 18.700 18.700 19.265 -0.565 RESID 22 (A): H 8.020 8.020 8.032 -0.012 RESID 23 (N): N 113.600 113.600 117.274 -3.674 RESID 23 (N): HA 4.880 4.880 4.777 0.103 RESID 23 (N): CA 53.000 53.000 52.325 0.674 RESID 23 (N): CB 40.500 40.500 40.438 0.062 RESID 23 (N): H 7.620 7.620 8.030 -0.410 RESID 24 (C): N 121.000 121.000 122.472 -1.472 RESID 24 (C): HA 4.770 4.770 4.326 0.444 RESID 24 (C): CB 42.600 42.600 25.144 17.456 RESID 24 (C): H 7.790 7.790 8.127 -0.337 RESID 25 (Q): N 129.500 129.500 127.509 1.991 RESID 25 (Q): HA 4.610 4.610 4.322 0.288 RESID 25 (Q): CA 55.400 55.400 55.438 -0.038 RESID 25 (Q): CB 29.700 29.700 27.210 2.490 RESID 25 (Q): H 9.270 9.270 8.370 0.900 RESID 26 (D): N 119.600 119.600 121.870 -2.270 RESID 26 (D): HA 4.890 4.890 4.863 0.027 RESID 26 (D): CB 42.700 42.700 43.181 -0.481 RESID 26 (D): H 7.670 7.670 7.925 -0.255 RESID 27 (R): N 125.100 125.100 120.249 4.851 RESID 27 (R): HA 4.230 4.230 4.123 0.107 RESID 27 (R): CA 57.600 57.600 58.465 -0.865 RESID 27 (R): CB 29.700 29.700 29.766 -0.066 RESID 27 (R): H 9.050 9.050 8.572 0.478 RESID 28 (C): N 115.300 115.300 115.695 -0.395 RESID 28 (C): HA 4.740 4.740 4.682 0.058 RESID 28 (C): CA 52.600 52.600 58.483 -5.883 RESID 28 (C): H 7.880 7.880 8.168 -0.288 RESID 29 (C): N 118.400 118.400 118.876 -0.476 RESID 29 (C): HA 4.790 4.790 4.880 -0.090 RESID 29 (C): H 7.650 7.650 7.712 -0.062 RESID 30 (N): N 127.300 127.300 121.650 5.650 RESID 30 (N): HA 4.690 4.690 5.043 -0.353 RESID 30 (N): CB 37.600 37.600 41.883 -4.284 RESID 30 (N): H 9.040 9.040 8.380 0.660 RESID 31 (A): N 128.800 128.800 129.496 -0.696 RESID 31 (A): HA 4.310 4.310 4.620 -0.310 RESID 31 (A): CA 54.200 54.200 54.133 0.068 RESID 31 (A): CB 19.700 19.700 18.910 0.790 RESID 31 (A): H 8.510 8.510 8.427 0.083 RESID 32 (A): N 113.300 113.300 119.166 -5.866 RESID 32 (A): HA 4.220 4.220 4.176 0.044 RESID 32 (A): CA 53.700 53.700 54.297 -0.597 RESID 32 (A): CB 19.300 19.300 18.715 0.585 RESID 32 (A): H 8.150 8.150 7.893 0.257 RESID 33 (T): N 104.100 104.100 109.608 -5.508 RESID 33 (T): HA 4.540 4.540 4.485 0.055 RESID 33 (T): CA 60.500 60.500 62.414 -1.914 RESID 33 (T): CB 70.900 70.900 70.697 0.203 RESID 33 (T): H 7.420 7.420 7.225 0.195 RESID 34 (C): N 115.600 115.600 120.528 -4.928 RESID 34 (C): HA 3.960 3.960 4.182 -0.222 RESID 34 (C): H 8.990 8.990 8.280 0.710 RESID 35 (K): N 115.000 115.000 115.299 -0.299 RESID 35 (K): HA 4.850 4.850 4.937 -0.087 RESID 35 (K): CA 55.100 55.100 54.122 0.978 RESID 35 (K): H 7.310 7.310 7.722 -0.412 RESID 36 (L): N 119.000 119.000 121.689 -2.689 RESID 36 (L): H 8.630 8.630 8.505 0.125 RESID 37 (T): N 113.100 113.100 117.798 -4.698 RESID 37 (T): HA 4.250 4.250 4.559 -0.309 RESID 37 (T): CA 59.700 59.700 59.914 -0.214 RESID 37 (T): H 8.120 8.120 8.227 -0.107 RESID 38 (P): HA 4.380 4.380 4.335 0.045 RESID 38 (P): CA 64.700 64.700 64.267 0.433 RESID 39 (G): N 113.100 113.100 111.633 1.467 RESID 39 (G): CA 45.100 45.100 44.833 0.267 RESID 39 (G): H 8.820 8.820 8.684 0.136 RESID 40 (S): N 117.600 117.600 114.729 2.871 RESID 40 (S): HA 4.520 4.520 4.928 -0.408 RESID 40 (S): CA 59.000 59.000 57.517 1.483 RESID 40 (S): CB 63.700 63.700 65.851 -2.151 RESID 40 (S): H 8.200 8.200 7.675 0.525 RESID 41 (Q): N 120.700 120.700 121.481 -0.781 RESID 41 (Q): HA 4.070 4.070 4.183 -0.113 RESID 41 (Q): CA 55.100 55.100 56.336 -1.236 RESID 41 (Q): CB 30.100 30.100 30.924 -0.824 RESID 41 (Q): H 9.150 9.150 8.045 1.105 RESID 42 (C): N 113.300 113.300 119.508 -6.208 RESID 42 (C): HA 4.530 4.530 4.644 -0.114 RESID 42 (C): CA 53.600 53.600 58.834 -5.234 RESID 42 (C): H 7.630 7.630 7.338 0.292 RESID 43 (N): N 115.000 115.000 124.519 -9.519 RESID 43 (N): HA 4.880 4.880 4.782 0.098 RESID 43 (N): CA 53.000 53.000 53.104 -0.104 RESID 43 (N): H 8.840 8.840 8.894 -0.054 RESID 44 (Y): N 117.400 117.400 117.293 0.107 RESID 44 (Y): HA 4.920 4.920 4.598 0.322 RESID 44 (Y): CA 56.100 56.100 57.921 -1.821 RESID 44 (Y): CB 41.000 41.000 39.149 1.851 RESID 44 (Y): H 7.780 7.780 7.462 0.318 RESID 45 (G): N 109.700 109.700 113.382 -3.682 RESID 45 (G): CA 44.300 44.300 44.896 -0.596 RESID 45 (G): H 8.130 8.130 7.566 0.564 RESID 46 (E): N 120.800 120.800 119.846 0.954 RESID 46 (E): HA 4.300 4.300 4.074 0.226 RESID 46 (E): CA 58.500 58.500 59.293 -0.793 RESID 46 (E): CB 29.300 29.300 29.900 -0.600 RESID 46 (E): H 9.240 9.240 8.626 0.614 RESID 47 (C): N 112.400 112.400 116.873 -4.473 RESID 47 (C): HA 4.860 4.860 4.518 0.342 RESID 47 (C): CA 57.100 57.100 59.799 -2.699 RESID 47 (C): CB 41.200 41.200 26.192 15.008 RESID 47 (C): H 8.540 8.540 7.502 1.038 RESID 48 (C): N 123.200 123.200 119.637 3.563 RESID 48 (C): HA 5.170 5.170 4.503 0.667 RESID 48 (C): CA 54.700 54.700 60.275 -5.575 RESID 48 (C): CB 45.700 45.700 26.828 18.872 RESID 48 (C): H 7.850 7.850 7.497 0.353 RESID 49 (D): N 127.700 127.700 121.117 6.583 RESID 49 (D): HA 4.930 4.930 4.659 0.271 RESID 49 (D): CA 53.500 53.500 54.588 -1.088 RESID 49 (D): CB 42.400 42.400 42.882 -0.482 RESID 49 (D): H 9.700 9.700 8.189 1.511 RESID 50 (Q): N 126.800 126.800 124.248 2.552 RESID 50 (Q): HA 3.950 3.950 4.022 -0.072 RESID 50 (Q): CA 56.800 56.800 56.888 -0.088 RESID 50 (Q): CB 26.500 26.500 27.181 -0.681 RESID 50 (Q): H 9.500 9.500 9.117 0.383 RESID 51 (C): N 105.800 105.800 113.902 -8.102 RESID 51 (C): HA 4.640 4.640 4.333 0.307 RESID 51 (C): CB 43.200 43.200 25.465 17.735 RESID 51 (C): H 8.660 8.660 8.536 0.124 RESID 52 (R): N 121.000 121.000 117.823 3.177 RESID 52 (R): HA 4.680 4.680 4.397 0.283 RESID 52 (R): CA 55.300 55.300 54.213 1.087 RESID 52 (R): CB 33.100 33.100 33.932 -0.832 RESID 52 (R): H 7.980 7.980 7.345 0.635 RESID 53 (F): N 120.300 120.300 121.423 -1.123 RESID 53 (F): HA 5.040 5.040 4.531 0.509 RESID 53 (F): CA 56.100 56.100 57.789 -1.689 RESID 53 (F): CB 38.200 38.200 39.012 -0.812 RESID 53 (F): H 8.400 8.400 8.339 0.061 RESID 54 (K): N 123.300 123.300 125.319 -2.019 RESID 54 (K): HA 4.260 4.260 4.177 0.083 RESID 54 (K): CA 57.500 57.500 56.419 1.081 RESID 54 (K): CB 34.200 34.200 32.232 1.968 RESID 54 (K): H 8.530 8.530 8.804 -0.274 RESID 55 (K): N 119.400 119.400 124.928 -5.528 RESID 55 (K): HA 4.110 4.110 4.023 0.087 RESID 55 (K): CA 56.500 56.500 56.968 -0.468 RESID 55 (K): CB 33.300 33.300 33.204 0.096 RESID 55 (K): H 8.440 8.440 8.213 0.227 RESID 56 (A): N 126.700 126.700 127.601 -0.901 RESID 56 (A): HA 3.930 3.930 4.065 -0.135 RESID 56 (A): CA 52.900 52.900 53.670 -0.770 RESID 56 (A): CB 18.100 18.100 18.086 0.014 RESID 56 (A): H 8.930 8.930 8.631 0.299 RESID 57 (G): N 109.300 109.300 111.614 -2.314 RESID 57 (G): CA 45.100 45.100 44.789 0.311 RESID 57 (G): H 8.460 8.460 8.437 0.023 RESID 58 (T): N 117.200 117.200 120.221 -3.021 RESID 58 (T): HA 4.260 4.260 4.487 -0.227 RESID 58 (T): CA 63.300 63.300 62.817 0.483 RESID 58 (T): CB 69.600 69.600 69.014 0.586 RESID 58 (T): H 7.660 7.660 7.793 -0.133 RESID 59 (V): N 130.400 130.400 127.698 2.702 RESID 59 (V): HA 3.900 3.900 4.159 -0.259 RESID 59 (V): CA 64.400 64.400 61.793 2.607 RESID 59 (V): CB 31.900 31.900 31.903 -0.003 RESID 59 (V): H 9.190 9.190 8.705 0.485 RESID 60 (C): N 121.800 121.800 126.542 -4.742 RESID 60 (C): HA 5.050 5.050 4.508 0.542 RESID 60 (C): CA 54.400 54.400 58.453 -4.053 RESID 60 (C): CB 43.000 43.000 27.483 15.517 RESID 60 (C): H 9.130 9.130 8.202 0.928 RESID 61 (R): N 124.100 124.100 118.626 5.474 RESID 61 (R): HA 4.360 4.360 4.571 -0.211 RESID 61 (R): H 7.580 7.580 7.398 0.182 RESID 62 (I): N 126.200 126.200 116.481 9.719 RESID 62 (I): HA 4.090 4.090 4.569 -0.479 RESID 62 (I): CA 60.300 60.300 61.280 -0.980 RESID 62 (I): CB 38.700 38.700 40.628 -1.928 RESID 62 (I): H 8.490 8.490 8.342 0.148 RESID 63 (A): N 129.400 129.400 131.661 -2.261 RESID 63 (A): HA 4.310 4.310 4.429 -0.119 RESID 63 (A): CA 51.900 51.900 54.224 -2.324 RESID 63 (A): CB 20.600 20.600 19.399 1.201 RESID 63 (A): H 8.100 8.100 8.816 -0.716 RESID 64 (R): N 120.500 120.500 118.548 1.952 RESID 64 (R): HA 4.290 4.290 4.482 -0.192 RESID 64 (R): CA 56.200 56.200 55.909 0.291 RESID 64 (R): CB 30.500 30.500 31.535 -1.036 RESID 64 (R): H 8.140 8.140 8.820 -0.680 RESID 65 (G): N 110.500 110.500 108.766 1.734 RESID 65 (G): CA 45.100 45.100 44.993 0.107 RESID 65 (G): H 8.040 8.040 7.854 0.186 RESID 66 (D): N 120.700 120.700 119.642 1.058 RESID 66 (D): HA 4.610 4.610 4.667 -0.057 RESID 66 (D): CA 53.300 53.300 53.813 -0.513 RESID 66 (D): CB 37.600 37.600 41.189 -3.589 RESID 66 (D): H 8.380 8.380 6.940 1.440 RESID 67 (W): N 120.100 120.100 122.415 -2.315 RESID 67 (W): HA 4.760 4.760 4.963 -0.203 RESID 67 (W): CA 57.200 57.200 58.239 -1.038 RESID 67 (W): CB 29.100 29.100 29.934 -0.834 RESID 67 (W): H 7.950 7.950 7.656 0.294 RESID 68 (N): N 118.400 118.400 117.895 0.505 RESID 68 (N): HA 4.790 4.790 4.964 -0.174 RESID 68 (N): CA 52.800 52.800 53.772 -0.972 RESID 68 (N): CB 39.300 39.300 40.168 -0.868 RESID 68 (N): H 8.180 8.180 8.695 -0.515 RESID 69 (D): N 118.500 118.500 118.614 -0.114 RESID 69 (D): HA 4.620 4.620 4.409 0.211 RESID 69 (D): CA 53.200 53.200 56.234 -3.034 RESID 69 (D): CB 38.000 38.000 41.187 -3.187 RESID 69 (D): H 8.130 8.130 8.431 -0.301 RESID 70 (D): N 120.500 120.500 121.139 -0.639 RESID 70 (D): HA 5.100 5.100 5.091 0.009 RESID 70 (D): CA 52.500 52.500 53.073 -0.573 RESID 70 (D): CB 42.600 42.600 42.357 0.243 RESID 70 (D): H 8.140 8.140 8.019 0.121 RESID 71 (Y): N 118.900 118.900 124.004 -5.104 RESID 71 (Y): HA 5.210 5.210 5.087 0.123 RESID 71 (Y): CA 56.300 56.300 56.935 -0.635 RESID 71 (Y): CB 42.200 42.200 42.758 -0.558 RESID 71 (Y): H 8.450 8.450 8.219 0.231 RESID 72 (C): N 119.800 119.800 122.227 -2.427 RESID 72 (C): HA 4.900 4.900 4.575 0.325 RESID 72 (C): CA 53.400 53.400 59.181 -5.780 RESID 72 (C): CB 37.200 37.200 29.293 7.907 RESID 72 (C): H 9.330 9.330 8.686 0.644 RESID 73 (T): N 112.700 112.700 114.944 -2.244 RESID 73 (T): HA 4.440 4.440 4.447 -0.007 RESID 73 (T): CA 62.300 62.300 60.660 1.640 RESID 73 (T): CB 71.300 71.300 68.894 2.406 RESID 73 (T): H 9.980 9.980 8.789 1.191 RESID 74 (G): N 111.500 111.500 110.919 0.581 RESID 74 (G): CA 45.300 45.300 46.709 -1.409 RESID 74 (G): H 8.530 8.530 7.757 0.773 RESID 75 (K): N 115.800 115.800 117.263 -1.463 RESID 75 (K): HA 4.090 4.090 4.593 -0.503 RESID 75 (K): CA 55.100 55.100 55.638 -0.538 RESID 75 (K): CB 34.200 34.200 34.258 -0.057 RESID 75 (K): H 7.880 7.880 7.543 0.337 RESID 76 (S): N 111.000 111.000 111.936 -0.936 RESID 76 (S): HA 4.200 4.200 3.696 0.504 RESID 76 (S): CA 61.300 61.300 56.791 4.508 RESID 76 (S): CB 64.300 64.300 65.266 -0.966 RESID 76 (S): H 6.510 6.510 6.983 -0.473 RESID 77 (S): N 117.300 117.300 114.761 2.539 RESID 77 (S): HA 4.210 4.210 4.479 -0.269 RESID 77 (S): CA 59.800 59.800 58.385 1.415 RESID 77 (S): CB 64.400 64.400 63.956 0.444 RESID 77 (S): H 9.070 9.070 8.381 0.689 RESID 78 (D): N 122.100 122.100 121.759 0.341 RESID 78 (D): HA 4.950 4.950 4.714 0.236 RESID 78 (D): CA 52.400 52.400 53.589 -1.188 RESID 78 (D): CB 40.800 40.800 44.061 -3.261 RESID 78 (D): H 8.340 8.340 7.621 0.719 RESID 79 (C): N 122.300 122.300 122.790 -0.490 RESID 79 (C): HA 5.320 5.320 4.864 0.456 RESID 79 (C): CA 52.000 52.000 55.633 -3.632 RESID 79 (C): CB 39.300 39.300 28.081 11.219 RESID 79 (C): H 9.010 9.010 8.644 0.366 RESID 80 (P): HA 4.420 4.420 4.562 -0.142 RESID 80 (P): CA 63.500 63.500 63.417 0.083 RESID 80 (P): CB 32.400 32.400 32.342 0.058 RESID 81 (W): N 120.500 120.500 119.947 0.553 RESID 81 (W): HA 4.550 4.550 4.660 -0.110 RESID 81 (W): CA 56.400 56.400 53.798 2.602 RESID 81 (W): CB 29.500 29.500 29.212 0.288 RESID 81 (W): H 8.400 8.400 8.532 -0.132 RESID 82 (N): N 120.400 120.400 117.025 3.375 RESID 82 (N): HA 4.750 4.750 4.126 0.624 RESID 82 (N): CA 53.100 53.100 54.304 -1.204 RESID 82 (N): CB 39.000 39.000 37.288 1.712 RESID 82 (N): H 8.040 8.040 8.174 -0.134 N HA C CA CB H RESID 3 (P): ----- -0.294 ----- 0.882 -0.482 ----- RESID 4 (V): -1.467 -0.121 ----- 2.134 -1.365 0.480 RESID 5 (C): 3.868 0.469 ----- -6.125 ----- 0.561 RESID 6 (G): 2.396 ----- ----- ----- ----- 0.372 RESID 7 (N): 2.034 -0.030 ----- ----- ----- 0.086 RESID 8 (K): -3.268 -0.665 ----- -1.223 2.149 0.678 RESID 9 (I): 1.274 -0.183 ----- 0.314 ----- -0.202 RESID 10 (L): 6.733 -0.088 ----- -0.257 ----- 0.393 RESID 11 (E): 12.077 0.198 ----- ----- -2.963 0.412 RESID 12 (Q): -1.583 -0.131 ----- 2.591 2.446 0.471 RESID 13 (G): 1.863 ----- ----- ----- ----- 0.165 RESID 14 (E): 2.620 0.379 ----- ----- -0.190 0.095 RESID 15 (D): 1.654 0.208 ----- ----- ----- 0.038 RESID 16 (C): -1.720 0.054 ----- -4.875 ----- -0.608 RESID 17 (D): -3.343 -0.493 ----- 2.646 ----- 0.239 RESID 18 (C): 0.985 0.220 ----- -3.822 17.700 0.552 RESID 19 (G): -2.183 ----- ----- ----- ----- -0.317 RESID 20 (S): 3.254 -0.041 ----- ----- -1.234 0.872 RESID 21 (P): ----- -0.122 ----- -2.207 ----- ----- RESID 22 (A): -1.054 -0.134 ----- 0.935 -0.565 -0.012 RESID 23 (N): -3.674 0.103 ----- 0.674 0.062 -0.410 RESID 24 (C): -1.472 0.444 ----- ----- 17.456 -0.337 RESID 25 (Q): 1.991 0.288 ----- -0.038 2.490 0.900 RESID 26 (D): -2.270 0.027 ----- ----- -0.481 -0.255 RESID 27 (R): 4.851 0.107 ----- -0.865 -0.066 0.478 RESID 28 (C): -0.395 0.058 ----- -5.883 ----- -0.288 RESID 29 (C): -0.476 -0.090 ----- ----- ----- -0.062 RESID 30 (N): 5.650 -0.353 ----- ----- -4.284 0.660 RESID 31 (A): -0.696 -0.310 ----- 0.068 0.790 0.083 RESID 32 (A): -5.866 0.044 ----- -0.597 0.585 0.257 RESID 33 (T): -5.508 0.055 ----- -1.914 0.203 0.195 RESID 34 (C): -4.928 -0.222 ----- ----- ----- 0.710 RESID 35 (K): -0.299 -0.087 ----- 0.978 ----- -0.412 RESID 36 (L): -2.689 ----- ----- ----- ----- 0.125 RESID 37 (T): -4.698 -0.309 ----- -0.214 ----- -0.107 RESID 38 (P): ----- 0.045 ----- 0.433 ----- ----- RESID 39 (G): 1.467 ----- ----- 0.267 ----- 0.136 RESID 40 (S): 2.871 -0.408 ----- 1.483 -2.151 0.525 RESID 41 (Q): -0.781 -0.113 ----- -1.236 -0.824 1.105 RESID 42 (C): -6.208 -0.114 ----- -5.234 ----- 0.292 RESID 43 (N): -9.519 0.098 ----- -0.104 ----- -0.054 RESID 44 (Y): 0.107 0.322 ----- -1.821 1.851 0.318 RESID 45 (G): -3.682 ----- ----- -0.596 ----- 0.564 RESID 46 (E): 0.954 0.226 ----- -0.793 -0.600 0.614 RESID 47 (C): -4.473 0.342 ----- -2.699 15.008 1.038 RESID 48 (C): 3.563 0.667 ----- -5.575 18.872 0.353 RESID 49 (D): 6.583 0.271 ----- -1.088 -0.482 1.511 RESID 50 (Q): 2.552 -0.072 ----- -0.088 -0.681 0.383 RESID 51 (C): -8.102 0.307 ----- ----- 17.735 0.124 RESID 52 (R): 3.177 0.283 ----- 1.087 -0.832 0.635 RESID 53 (F): -1.123 0.509 ----- -1.689 -0.812 0.061 RESID 54 (K): -2.019 0.083 ----- 1.081 1.968 -0.274 RESID 55 (K): -5.528 0.087 ----- -0.468 0.096 0.227 RESID 56 (A): -0.901 -0.135 ----- -0.770 0.014 0.299 RESID 57 (G): -2.314 ----- ----- 0.311 ----- 0.023 RESID 58 (T): -3.021 -0.227 ----- 0.483 0.586 -0.133 RESID 59 (V): 2.702 -0.259 ----- 2.607 -0.003 0.485 RESID 60 (C): -4.742 0.542 ----- -4.053 15.517 0.928 RESID 61 (R): 5.474 -0.211 ----- ----- ----- 0.182 RESID 62 (I): 9.719 -0.479 ----- -0.980 -1.928 0.148 RESID 63 (A): -2.261 -0.119 ----- -2.324 1.201 -0.716 RESID 64 (R): 1.952 -0.192 ----- 0.291 -1.036 -0.680 RESID 65 (G): 1.734 ----- ----- 0.107 ----- 0.186 RESID 66 (D): 1.058 -0.057 ----- -0.513 -3.589 1.440 RESID 67 (W): -2.315 -0.203 ----- -1.038 -0.834 0.294 RESID 68 (N): 0.505 -0.174 ----- -0.972 -0.868 -0.515 RESID 69 (D): -0.114 0.211 ----- -3.034 -3.187 -0.301 RESID 70 (D): -0.639 0.009 ----- -0.573 0.243 0.121 RESID 71 (Y): -5.104 0.123 ----- -0.635 -0.558 0.231 RESID 72 (C): -2.427 0.325 ----- -5.780 7.907 0.644 RESID 73 (T): -2.244 -0.007 ----- 1.640 2.406 1.191 RESID 74 (G): 0.581 ----- ----- -1.409 ----- 0.773 RESID 75 (K): -1.463 -0.503 ----- -0.538 -0.057 0.337 RESID 76 (S): -0.936 0.504 ----- 4.508 -0.966 -0.473 RESID 77 (S): 2.539 -0.269 ----- 1.415 0.444 0.689 RESID 78 (D): 0.341 0.236 ----- -1.188 -3.261 0.719 RESID 79 (C): -0.490 0.456 ----- -3.632 11.219 0.366 RESID 80 (P): ----- -0.142 ----- 0.083 0.058 ----- RESID 81 (W): 0.553 -0.110 ----- 2.602 0.288 -0.132 RESID 82 (N): 3.375 0.624 ----- -1.204 1.712 -0.134 DATA CS_STAT_INFO N RMS: 3.758 ppm Count: 76 Average Difference: 0.197 +/- 3.778 ppm DATA CS_STAT_INFO HA RMS: 0.339 ppm Count: 88 Average Difference: -0.084 +/- 0.330 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.347 ppm Count: 65 Average Difference: 0.788 +/- 2.228 ppm DATA CS_STAT_INFO CB RMS: 6.175 ppm Count: 54 Average Difference: -1.976 +/- 5.906 ppm DATA CS_STAT_INFO HN RMS: 0.531 ppm Count: 76 Average Difference: -0.254 +/- 0.469 ppm ############################################################################ For conformer 22: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.820 4.820 4.428 0.392 RESID 2 (P): CA 61.900 61.900 64.009 -2.109 RESID 3 (P): HA 4.110 4.110 4.364 -0.254 RESID 3 (P): CA 63.200 63.200 63.217 -0.017 RESID 3 (P): CB 30.800 30.800 31.357 -0.557 RESID 4 (V): N 121.900 121.900 118.417 3.483 RESID 4 (V): HA 4.180 4.180 4.460 -0.280 RESID 4 (V): CA 62.700 62.700 59.794 2.906 RESID 4 (V): CB 31.800 31.800 33.688 -1.888 RESID 4 (V): H 8.200 8.200 7.828 0.372 RESID 5 (C): N 133.000 133.000 128.574 4.426 RESID 5 (C): HA 5.000 5.000 4.755 0.245 RESID 5 (C): CA 53.100 53.100 59.544 -6.444 RESID 5 (C): H 9.470 9.470 8.920 0.550 RESID 6 (G): N 121.200 121.200 119.035 2.165 RESID 6 (G): H 9.580 9.580 9.466 0.114 RESID 7 (N): N 120.500 120.500 117.715 2.785 RESID 7 (N): HA 4.730 4.730 4.821 -0.091 RESID 7 (N): H 8.270 8.270 8.183 0.087 RESID 8 (K): N 113.600 113.600 115.787 -2.187 RESID 8 (K): HA 3.380 3.380 3.987 -0.607 RESID 8 (K): CA 56.800 56.800 57.920 -1.120 RESID 8 (K): CB 33.000 33.000 31.530 1.470 RESID 8 (K): H 8.800 8.800 7.950 0.850 RESID 9 (I): N 119.200 119.200 119.532 -0.332 RESID 9 (I): HA 4.240 4.240 4.249 -0.009 RESID 9 (I): CA 59.700 59.700 58.494 1.206 RESID 9 (I): H 7.500 7.500 7.646 -0.146 RESID 10 (L): N 135.300 135.300 126.280 9.020 RESID 10 (L): HA 4.510 4.510 4.577 -0.067 RESID 10 (L): CA 55.700 55.700 54.657 1.044 RESID 10 (L): H 9.270 9.270 8.674 0.596 RESID 11 (E): N 131.700 131.700 120.997 10.703 RESID 11 (E): HA 4.610 4.610 4.495 0.115 RESID 11 (E): CB 29.100 29.100 31.804 -2.704 RESID 11 (E): H 9.070 9.070 7.990 1.080 RESID 12 (Q): N 120.500 120.500 121.529 -1.029 RESID 12 (Q): HA 4.060 4.060 4.151 -0.090 RESID 12 (Q): CA 57.800 57.800 55.682 2.118 RESID 12 (Q): CB 29.700 29.700 26.829 2.871 RESID 12 (Q): H 8.420 8.420 8.262 0.158 RESID 13 (G): N 113.400 113.400 111.884 1.516 RESID 13 (G): H 8.840 8.840 8.781 0.059 RESID 14 (E): N 119.900 119.900 117.074 2.826 RESID 14 (E): HA 4.640 4.640 4.319 0.321 RESID 14 (E): CB 29.800 29.800 30.422 -0.622 RESID 14 (E): H 8.180 8.180 7.955 0.225 RESID 15 (D): N 119.300 119.300 117.823 1.477 RESID 15 (D): HA 4.790 4.790 4.545 0.245 RESID 15 (D): H 8.790 8.790 8.825 -0.035 RESID 16 (C): N 114.200 114.200 115.775 -1.575 RESID 16 (C): HA 4.400 4.400 4.543 -0.143 RESID 16 (C): CA 53.900 53.900 58.288 -4.388 RESID 16 (C): H 7.780 7.780 8.079 -0.299 RESID 17 (D): N 116.500 116.500 118.718 -2.218 RESID 17 (D): HA 4.610 4.610 5.105 -0.495 RESID 17 (D): CA 55.300 55.300 53.007 2.293 RESID 17 (D): H 8.240 8.240 8.009 0.231 RESID 18 (C): N 121.400 121.400 120.279 1.121 RESID 18 (C): HA 5.180 5.180 4.950 0.230 RESID 18 (C): CA 54.500 54.500 58.310 -3.810 RESID 18 (C): CB 47.900 47.900 30.622 17.278 RESID 18 (C): H 9.110 9.110 8.477 0.633 RESID 19 (G): N 109.200 109.200 110.620 -1.420 RESID 19 (G): H 8.350 8.350 8.671 -0.321 RESID 20 (S): N 117.000 117.000 113.980 3.020 RESID 20 (S): HA 4.790 4.790 4.777 0.013 RESID 20 (S): CB 62.800 62.800 64.899 -2.099 RESID 20 (S): H 8.630 8.630 7.690 0.940 RESID 21 (P): HA 4.120 4.120 4.244 -0.124 RESID 21 (P): CA 63.100 63.100 65.470 -2.370 RESID 22 (A): N 116.400 116.400 117.277 -0.877 RESID 22 (A): HA 4.190 4.190 4.362 -0.172 RESID 22 (A): CA 54.100 54.100 53.518 0.582 RESID 22 (A): CB 18.700 18.700 19.350 -0.650 RESID 22 (A): H 8.020 8.020 7.890 0.130 RESID 23 (N): N 113.600 113.600 116.556 -2.956 RESID 23 (N): HA 4.880 4.880 4.850 0.030 RESID 23 (N): CA 53.000 53.000 52.726 0.274 RESID 23 (N): CB 40.500 40.500 40.069 0.430 RESID 23 (N): H 7.620 7.620 8.032 -0.412 RESID 24 (C): N 121.000 121.000 121.863 -0.863 RESID 24 (C): HA 4.770 4.770 4.337 0.433 RESID 24 (C): CB 42.600 42.600 25.001 17.599 RESID 24 (C): H 7.790 7.790 8.129 -0.339 RESID 25 (Q): N 129.500 129.500 128.315 1.185 RESID 25 (Q): HA 4.610 4.610 4.347 0.263 RESID 25 (Q): CA 55.400 55.400 55.815 -0.415 RESID 25 (Q): CB 29.700 29.700 28.096 1.604 RESID 25 (Q): H 9.270 9.270 8.381 0.889 RESID 26 (D): N 119.600 119.600 120.168 -0.568 RESID 26 (D): HA 4.890 4.890 4.894 -0.004 RESID 26 (D): CB 42.700 42.700 42.258 0.442 RESID 26 (D): H 7.670 7.670 7.759 -0.089 RESID 27 (R): N 125.100 125.100 123.442 1.658 RESID 27 (R): HA 4.230 4.230 4.081 0.149 RESID 27 (R): CA 57.600 57.600 59.075 -1.475 RESID 27 (R): CB 29.700 29.700 30.513 -0.813 RESID 27 (R): H 9.050 9.050 8.730 0.320 RESID 28 (C): N 115.300 115.300 115.415 -0.115 RESID 28 (C): HA 4.740 4.740 4.859 -0.119 RESID 28 (C): CA 52.600 52.600 57.844 -5.244 RESID 28 (C): H 7.880 7.880 8.408 -0.528 RESID 29 (C): N 118.400 118.400 118.807 -0.407 RESID 29 (C): HA 4.790 4.790 4.649 0.141 RESID 29 (C): H 7.650 7.650 7.788 -0.138 RESID 30 (N): N 127.300 127.300 121.740 5.560 RESID 30 (N): HA 4.690 4.690 5.037 -0.347 RESID 30 (N): CB 37.600 37.600 41.992 -4.393 RESID 30 (N): H 9.040 9.040 8.124 0.916 RESID 31 (A): N 128.800 128.800 129.531 -0.731 RESID 31 (A): HA 4.310 4.310 4.702 -0.392 RESID 31 (A): CA 54.200 54.200 54.261 -0.061 RESID 31 (A): CB 19.700 19.700 18.852 0.848 RESID 31 (A): H 8.510 8.510 8.671 -0.161 RESID 32 (A): N 113.300 113.300 120.360 -7.060 RESID 32 (A): HA 4.220 4.220 4.076 0.144 RESID 32 (A): CA 53.700 53.700 54.450 -0.750 RESID 32 (A): CB 19.300 19.300 19.023 0.277 RESID 32 (A): H 8.150 8.150 8.109 0.041 RESID 33 (T): N 104.100 104.100 109.702 -5.602 RESID 33 (T): HA 4.540 4.540 4.457 0.083 RESID 33 (T): CA 60.500 60.500 61.351 -0.851 RESID 33 (T): CB 70.900 70.900 70.076 0.824 RESID 33 (T): H 7.420 7.420 7.266 0.154 RESID 34 (C): N 115.600 115.600 120.707 -5.107 RESID 34 (C): HA 3.960 3.960 4.188 -0.228 RESID 34 (C): H 8.990 8.990 8.038 0.952 RESID 35 (K): N 115.000 115.000 116.772 -1.772 RESID 35 (K): HA 4.850 4.850 4.924 -0.074 RESID 35 (K): CA 55.100 55.100 54.772 0.328 RESID 35 (K): H 7.310 7.310 7.676 -0.366 RESID 36 (L): N 119.000 119.000 123.510 -4.510 RESID 36 (L): H 8.630 8.630 8.785 -0.155 RESID 37 (T): N 113.100 113.100 115.974 -2.874 RESID 37 (T): HA 4.250 4.250 4.664 -0.414 RESID 37 (T): CA 59.700 59.700 59.595 0.105 RESID 37 (T): H 8.120 8.120 8.204 -0.084 RESID 38 (P): HA 4.380 4.380 4.273 0.107 RESID 38 (P): CA 64.700 64.700 64.200 0.500 RESID 39 (G): N 113.100 113.100 112.744 0.356 RESID 39 (G): CA 45.100 45.100 44.703 0.397 RESID 39 (G): H 8.820 8.820 8.382 0.438 RESID 40 (S): N 117.600 117.600 117.102 0.498 RESID 40 (S): HA 4.520 4.520 5.236 -0.716 RESID 40 (S): CA 59.000 59.000 57.203 1.797 RESID 40 (S): CB 63.700 63.700 64.996 -1.296 RESID 40 (S): H 8.200 8.200 7.874 0.326 RESID 41 (Q): N 120.700 120.700 121.128 -0.428 RESID 41 (Q): HA 4.070 4.070 4.253 -0.183 RESID 41 (Q): CA 55.100 55.100 56.286 -1.186 RESID 41 (Q): CB 30.100 30.100 30.432 -0.332 RESID 41 (Q): H 9.150 9.150 7.921 1.229 RESID 42 (C): N 113.300 113.300 119.617 -6.317 RESID 42 (C): HA 4.530 4.530 4.643 -0.113 RESID 42 (C): CA 53.600 53.600 58.753 -5.153 RESID 42 (C): H 7.630 7.630 7.259 0.371 RESID 43 (N): N 115.000 115.000 124.569 -9.569 RESID 43 (N): HA 4.880 4.880 4.765 0.115 RESID 43 (N): CA 53.000 53.000 53.159 -0.159 RESID 43 (N): H 8.840 8.840 8.870 -0.030 RESID 44 (Y): N 117.400 117.400 117.758 -0.358 RESID 44 (Y): HA 4.920 4.920 4.533 0.387 RESID 44 (Y): CA 56.100 56.100 57.982 -1.882 RESID 44 (Y): CB 41.000 41.000 39.420 1.580 RESID 44 (Y): H 7.780 7.780 7.555 0.225 RESID 45 (G): N 109.700 109.700 114.038 -4.338 RESID 45 (G): CA 44.300 44.300 44.943 -0.643 RESID 45 (G): H 8.130 8.130 8.066 0.064 RESID 46 (E): N 120.800 120.800 119.785 1.015 RESID 46 (E): HA 4.300 4.300 4.090 0.210 RESID 46 (E): CA 58.500 58.500 58.791 -0.291 RESID 46 (E): CB 29.300 29.300 29.908 -0.608 RESID 46 (E): H 9.240 9.240 8.578 0.662 RESID 47 (C): N 112.400 112.400 116.906 -4.506 RESID 47 (C): HA 4.860 4.860 4.404 0.456 RESID 47 (C): CA 57.100 57.100 59.900 -2.800 RESID 47 (C): CB 41.200 41.200 26.258 14.942 RESID 47 (C): H 8.540 8.540 7.465 1.075 RESID 48 (C): N 123.200 123.200 119.632 3.568 RESID 48 (C): HA 5.170 5.170 4.501 0.669 RESID 48 (C): CA 54.700 54.700 60.282 -5.582 RESID 48 (C): CB 45.700 45.700 26.844 18.856 RESID 48 (C): H 7.850 7.850 7.492 0.358 RESID 49 (D): N 127.700 127.700 121.084 6.616 RESID 49 (D): HA 4.930 4.930 4.635 0.295 RESID 49 (D): CA 53.500 53.500 54.544 -1.044 RESID 49 (D): CB 42.400 42.400 42.715 -0.314 RESID 49 (D): H 9.700 9.700 8.176 1.524 RESID 50 (Q): N 126.800 126.800 123.917 2.883 RESID 50 (Q): HA 3.950 3.950 3.983 -0.033 RESID 50 (Q): CA 56.800 56.800 57.008 -0.207 RESID 50 (Q): CB 26.500 26.500 27.058 -0.558 RESID 50 (Q): H 9.500 9.500 9.090 0.410 RESID 51 (C): N 105.800 105.800 113.901 -8.101 RESID 51 (C): HA 4.640 4.640 4.354 0.286 RESID 51 (C): CB 43.200 43.200 25.331 17.869 RESID 51 (C): H 8.660 8.660 8.522 0.138 RESID 52 (R): N 121.000 121.000 117.439 3.561 RESID 52 (R): HA 4.680 4.680 4.449 0.231 RESID 52 (R): CA 55.300 55.300 54.259 1.041 RESID 52 (R): CB 33.100 33.100 34.476 -1.376 RESID 52 (R): H 7.980 7.980 7.424 0.556 RESID 53 (F): N 120.300 120.300 120.812 -0.512 RESID 53 (F): HA 5.040 5.040 4.476 0.564 RESID 53 (F): CA 56.100 56.100 57.535 -1.435 RESID 53 (F): CB 38.200 38.200 38.997 -0.797 RESID 53 (F): H 8.400 8.400 8.303 0.097 RESID 54 (K): N 123.300 123.300 125.349 -2.049 RESID 54 (K): HA 4.260 4.260 4.130 0.130 RESID 54 (K): CA 57.500 57.500 56.549 0.951 RESID 54 (K): CB 34.200 34.200 32.185 2.015 RESID 54 (K): H 8.530 8.530 8.697 -0.167 RESID 55 (K): N 119.400 119.400 124.984 -5.584 RESID 55 (K): HA 4.110 4.110 4.010 0.100 RESID 55 (K): CA 56.500 56.500 56.780 -0.280 RESID 55 (K): CB 33.300 33.300 32.969 0.331 RESID 55 (K): H 8.440 8.440 8.147 0.293 RESID 56 (A): N 126.700 126.700 128.200 -1.500 RESID 56 (A): HA 3.930 3.930 4.067 -0.137 RESID 56 (A): CA 52.900 52.900 53.698 -0.798 RESID 56 (A): CB 18.100 18.100 18.097 0.003 RESID 56 (A): H 8.930 8.930 8.577 0.353 RESID 57 (G): N 109.300 109.300 111.487 -2.187 RESID 57 (G): CA 45.100 45.100 44.810 0.290 RESID 57 (G): H 8.460 8.460 8.449 0.011 RESID 58 (T): N 117.200 117.200 120.340 -3.140 RESID 58 (T): HA 4.260 4.260 4.359 -0.099 RESID 58 (T): CA 63.300 63.300 63.760 -0.460 RESID 58 (T): CB 69.600 69.600 69.264 0.336 RESID 58 (T): H 7.660 7.660 7.780 -0.120 RESID 59 (V): N 130.400 130.400 128.024 2.376 RESID 59 (V): HA 3.900 3.900 3.759 0.141 RESID 59 (V): CA 64.400 64.400 63.236 1.164 RESID 59 (V): CB 31.900 31.900 32.207 -0.307 RESID 59 (V): H 9.190 9.190 8.677 0.513 RESID 60 (C): N 121.800 121.800 127.293 -5.493 RESID 60 (C): HA 5.050 5.050 4.570 0.480 RESID 60 (C): CA 54.400 54.400 58.559 -4.159 RESID 60 (C): CB 43.000 43.000 27.387 15.613 RESID 60 (C): H 9.130 9.130 8.235 0.895 RESID 61 (R): N 124.100 124.100 117.428 6.672 RESID 61 (R): HA 4.360 4.360 4.679 -0.319 RESID 61 (R): H 7.580 7.580 7.285 0.295 RESID 62 (I): N 126.200 126.200 116.831 9.369 RESID 62 (I): HA 4.090 4.090 4.532 -0.442 RESID 62 (I): CA 60.300 60.300 60.808 -0.508 RESID 62 (I): CB 38.700 38.700 41.365 -2.665 RESID 62 (I): H 8.490 8.490 8.390 0.100 RESID 63 (A): N 129.400 129.400 132.645 -3.245 RESID 63 (A): HA 4.310 4.310 4.229 0.081 RESID 63 (A): CA 51.900 51.900 55.045 -3.146 RESID 63 (A): CB 20.600 20.600 19.328 1.272 RESID 63 (A): H 8.100 8.100 8.927 -0.827 RESID 64 (R): N 120.500 120.500 117.901 2.599 RESID 64 (R): HA 4.290 4.290 4.391 -0.101 RESID 64 (R): CA 56.200 56.200 56.240 -0.040 RESID 64 (R): CB 30.500 30.500 30.577 -0.077 RESID 64 (R): H 8.140 8.140 8.615 -0.475 RESID 65 (G): N 110.500 110.500 109.606 0.894 RESID 65 (G): CA 45.100 45.100 45.120 -0.020 RESID 65 (G): H 8.040 8.040 7.902 0.138 RESID 66 (D): N 120.700 120.700 121.291 -0.591 RESID 66 (D): HA 4.610 4.610 4.842 -0.232 RESID 66 (D): CA 53.300 53.300 53.732 -0.432 RESID 66 (D): CB 37.600 37.600 40.708 -3.108 RESID 66 (D): H 8.380 8.380 6.889 1.491 RESID 67 (W): N 120.100 120.100 123.878 -3.778 RESID 67 (W): HA 4.760 4.760 5.028 -0.268 RESID 67 (W): CA 57.200 57.200 58.165 -0.965 RESID 67 (W): CB 29.100 29.100 29.576 -0.476 RESID 67 (W): H 7.950 7.950 7.911 0.039 RESID 68 (N): N 118.400 118.400 117.721 0.679 RESID 68 (N): HA 4.790 4.790 4.965 -0.175 RESID 68 (N): CA 52.800 52.800 53.731 -0.931 RESID 68 (N): CB 39.300 39.300 40.483 -1.183 RESID 68 (N): H 8.180 8.180 8.599 -0.419 RESID 69 (D): N 118.500 118.500 118.868 -0.368 RESID 69 (D): HA 4.620 4.620 4.434 0.186 RESID 69 (D): CA 53.200 53.200 56.202 -3.002 RESID 69 (D): CB 38.000 38.000 41.206 -3.207 RESID 69 (D): H 8.130 8.130 8.586 -0.456 RESID 70 (D): N 120.500 120.500 120.842 -0.342 RESID 70 (D): HA 5.100 5.100 4.907 0.193 RESID 70 (D): CA 52.500 52.500 53.751 -1.251 RESID 70 (D): CB 42.600 42.600 42.091 0.509 RESID 70 (D): H 8.140 8.140 8.368 -0.228 RESID 71 (Y): N 118.900 118.900 124.127 -5.227 RESID 71 (Y): HA 5.210 5.210 4.925 0.285 RESID 71 (Y): CA 56.300 56.300 57.093 -0.793 RESID 71 (Y): CB 42.200 42.200 42.842 -0.642 RESID 71 (Y): H 8.450 8.450 8.669 -0.219 RESID 72 (C): N 119.800 119.800 121.614 -1.814 RESID 72 (C): HA 4.900 4.900 4.497 0.403 RESID 72 (C): CA 53.400 53.400 59.042 -5.642 RESID 72 (C): CB 37.200 37.200 28.925 8.275 RESID 72 (C): H 9.330 9.330 8.527 0.803 RESID 73 (T): N 112.700 112.700 114.214 -1.514 RESID 73 (T): HA 4.440 4.440 4.437 0.003 RESID 73 (T): CA 62.300 62.300 60.577 1.723 RESID 73 (T): CB 71.300 71.300 69.394 1.906 RESID 73 (T): H 9.980 9.980 8.703 1.277 RESID 74 (G): N 111.500 111.500 109.937 1.563 RESID 74 (G): CA 45.300 45.300 46.583 -1.283 RESID 74 (G): H 8.530 8.530 7.659 0.871 RESID 75 (K): N 115.800 115.800 116.416 -0.616 RESID 75 (K): HA 4.090 4.090 4.560 -0.470 RESID 75 (K): CA 55.100 55.100 55.450 -0.350 RESID 75 (K): CB 34.200 34.200 34.338 -0.138 RESID 75 (K): H 7.880 7.880 7.575 0.305 RESID 76 (S): N 111.000 111.000 112.035 -1.035 RESID 76 (S): HA 4.200 4.200 3.553 0.647 RESID 76 (S): CA 61.300 61.300 56.582 4.718 RESID 76 (S): CB 64.300 64.300 64.090 0.210 RESID 76 (S): H 6.510 6.510 6.716 -0.206 RESID 77 (S): N 117.300 117.300 114.095 3.205 RESID 77 (S): HA 4.210 4.210 4.429 -0.219 RESID 77 (S): CA 59.800 59.800 58.202 1.598 RESID 77 (S): CB 64.400 64.400 63.848 0.552 RESID 77 (S): H 9.070 9.070 8.164 0.906 RESID 78 (D): N 122.100 122.100 121.608 0.492 RESID 78 (D): HA 4.950 4.950 4.579 0.371 RESID 78 (D): CA 52.400 52.400 53.818 -1.418 RESID 78 (D): CB 40.800 40.800 44.073 -3.273 RESID 78 (D): H 8.340 8.340 7.537 0.803 RESID 79 (C): N 122.300 122.300 121.873 0.427 RESID 79 (C): HA 5.320 5.320 4.700 0.620 RESID 79 (C): CA 52.000 52.000 55.585 -3.585 RESID 79 (C): CB 39.300 39.300 28.131 11.168 RESID 79 (C): H 9.010 9.010 8.537 0.473 RESID 80 (P): HA 4.420 4.420 4.148 0.272 RESID 80 (P): CA 63.500 63.500 62.944 0.556 RESID 80 (P): CB 32.400 32.400 32.658 -0.258 RESID 81 (W): N 120.500 120.500 121.742 -1.242 RESID 81 (W): HA 4.550 4.550 4.265 0.285 RESID 81 (W): CA 56.400 56.400 58.370 -1.970 RESID 81 (W): CB 29.500 29.500 28.684 0.816 RESID 81 (W): H 8.400 8.400 7.532 0.868 RESID 82 (N): N 120.400 120.400 112.862 7.538 RESID 82 (N): HA 4.750 4.750 4.524 0.226 RESID 82 (N): CA 53.100 53.100 54.098 -0.998 RESID 82 (N): CB 39.000 39.000 36.805 2.195 RESID 82 (N): H 8.040 8.040 8.498 -0.458 N HA C CA CB H RESID 3 (P): ----- -0.254 ----- -0.017 -0.557 ----- RESID 4 (V): 3.483 -0.280 ----- 2.906 -1.888 0.372 RESID 5 (C): 4.426 0.245 ----- -6.444 ----- 0.550 RESID 6 (G): 2.165 ----- ----- ----- ----- 0.114 RESID 7 (N): 2.785 -0.091 ----- ----- ----- 0.087 RESID 8 (K): -2.187 -0.607 ----- -1.120 1.470 0.850 RESID 9 (I): -0.332 -0.009 ----- 1.206 ----- -0.146 RESID 10 (L): 9.020 -0.067 ----- 1.044 ----- 0.596 RESID 11 (E): 10.703 0.115 ----- ----- -2.704 1.080 RESID 12 (Q): -1.029 -0.090 ----- 2.118 2.871 0.158 RESID 13 (G): 1.516 ----- ----- ----- ----- 0.059 RESID 14 (E): 2.826 0.321 ----- ----- -0.622 0.225 RESID 15 (D): 1.477 0.245 ----- ----- ----- -0.035 RESID 16 (C): -1.575 -0.143 ----- -4.388 ----- -0.299 RESID 17 (D): -2.218 -0.495 ----- 2.293 ----- 0.231 RESID 18 (C): 1.121 0.230 ----- -3.810 17.278 0.633 RESID 19 (G): -1.420 ----- ----- ----- ----- -0.321 RESID 20 (S): 3.020 0.013 ----- ----- -2.099 0.940 RESID 21 (P): ----- -0.124 ----- -2.370 ----- ----- RESID 22 (A): -0.877 -0.172 ----- 0.582 -0.650 0.130 RESID 23 (N): -2.956 0.030 ----- 0.274 0.430 -0.412 RESID 24 (C): -0.863 0.433 ----- ----- 17.599 -0.339 RESID 25 (Q): 1.185 0.263 ----- -0.415 1.604 0.889 RESID 26 (D): -0.568 -0.004 ----- ----- 0.442 -0.089 RESID 27 (R): 1.658 0.149 ----- -1.475 -0.813 0.320 RESID 28 (C): -0.115 -0.119 ----- -5.244 ----- -0.528 RESID 29 (C): -0.407 0.141 ----- ----- ----- -0.138 RESID 30 (N): 5.560 -0.347 ----- ----- -4.393 0.916 RESID 31 (A): -0.731 -0.392 ----- -0.061 0.848 -0.161 RESID 32 (A): -7.060 0.144 ----- -0.750 0.277 0.041 RESID 33 (T): -5.602 0.083 ----- -0.851 0.824 0.154 RESID 34 (C): -5.107 -0.228 ----- ----- ----- 0.952 RESID 35 (K): -1.772 -0.074 ----- 0.328 ----- -0.366 RESID 36 (L): -4.510 ----- ----- ----- ----- -0.155 RESID 37 (T): -2.874 -0.414 ----- 0.105 ----- -0.084 RESID 38 (P): ----- 0.107 ----- 0.500 ----- ----- RESID 39 (G): 0.356 ----- ----- 0.397 ----- 0.438 RESID 40 (S): 0.498 -0.716 ----- 1.797 -1.296 0.326 RESID 41 (Q): -0.428 -0.183 ----- -1.186 -0.332 1.229 RESID 42 (C): -6.317 -0.113 ----- -5.153 ----- 0.371 RESID 43 (N): -9.569 0.115 ----- -0.159 ----- -0.030 RESID 44 (Y): -0.358 0.387 ----- -1.882 1.580 0.225 RESID 45 (G): -4.338 ----- ----- -0.643 ----- 0.064 RESID 46 (E): 1.015 0.210 ----- -0.291 -0.608 0.662 RESID 47 (C): -4.506 0.456 ----- -2.800 14.942 1.075 RESID 48 (C): 3.568 0.669 ----- -5.582 18.856 0.358 RESID 49 (D): 6.616 0.295 ----- -1.044 -0.314 1.524 RESID 50 (Q): 2.883 -0.033 ----- -0.207 -0.558 0.410 RESID 51 (C): -8.101 0.286 ----- ----- 17.869 0.138 RESID 52 (R): 3.561 0.231 ----- 1.041 -1.376 0.556 RESID 53 (F): -0.512 0.564 ----- -1.435 -0.797 0.097 RESID 54 (K): -2.049 0.130 ----- 0.951 2.015 -0.167 RESID 55 (K): -5.584 0.100 ----- -0.280 0.331 0.293 RESID 56 (A): -1.500 -0.137 ----- -0.798 0.003 0.353 RESID 57 (G): -2.187 ----- ----- 0.290 ----- 0.011 RESID 58 (T): -3.140 -0.099 ----- -0.460 0.336 -0.120 RESID 59 (V): 2.376 0.141 ----- 1.164 -0.307 0.513 RESID 60 (C): -5.493 0.480 ----- -4.159 15.613 0.895 RESID 61 (R): 6.672 -0.319 ----- ----- ----- 0.295 RESID 62 (I): 9.369 -0.442 ----- -0.508 -2.665 0.100 RESID 63 (A): -3.245 0.081 ----- -3.146 1.272 -0.827 RESID 64 (R): 2.599 -0.101 ----- -0.040 -0.077 -0.475 RESID 65 (G): 0.894 ----- ----- -0.020 ----- 0.138 RESID 66 (D): -0.591 -0.232 ----- -0.432 -3.108 1.491 RESID 67 (W): -3.778 -0.268 ----- -0.965 -0.476 0.039 RESID 68 (N): 0.679 -0.175 ----- -0.931 -1.183 -0.419 RESID 69 (D): -0.368 0.186 ----- -3.002 -3.207 -0.456 RESID 70 (D): -0.342 0.193 ----- -1.251 0.509 -0.228 RESID 71 (Y): -5.227 0.285 ----- -0.793 -0.642 -0.219 RESID 72 (C): -1.814 0.403 ----- -5.642 8.275 0.803 RESID 73 (T): -1.514 0.003 ----- 1.723 1.906 1.277 RESID 74 (G): 1.563 ----- ----- -1.283 ----- 0.871 RESID 75 (K): -0.616 -0.470 ----- -0.350 -0.138 0.305 RESID 76 (S): -1.035 0.647 ----- 4.718 0.210 -0.206 RESID 77 (S): 3.205 -0.219 ----- 1.598 0.552 0.906 RESID 78 (D): 0.492 0.371 ----- -1.418 -3.273 0.803 RESID 79 (C): 0.427 0.620 ----- -3.585 11.168 0.473 RESID 80 (P): ----- 0.272 ----- 0.556 -0.258 ----- RESID 81 (W): -1.242 0.285 ----- -1.970 0.816 0.868 RESID 82 (N): 7.538 0.226 ----- -0.998 2.195 -0.458 DATA CS_STAT_INFO N RMS: 3.871 ppm Count: 76 Average Difference: 0.142 +/- 3.894 ppm DATA CS_STAT_INFO HA RMS: 0.347 ppm Count: 88 Average Difference: -0.096 +/- 0.336 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.298 ppm Count: 65 Average Difference: 0.860 +/- 2.148 ppm DATA CS_STAT_INFO CB RMS: 6.173 ppm Count: 54 Average Difference: -1.995 +/- 5.896 ppm DATA CS_STAT_INFO HN RMS: 0.576 ppm Count: 76 Average Difference: -0.270 +/- 0.512 ppm ############################################################################ For conformer 23: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.820 4.820 4.375 0.445 RESID 2 (P): CA 61.900 61.900 64.609 -2.709 RESID 3 (P): HA 4.110 4.110 4.428 -0.318 RESID 3 (P): CA 63.200 63.200 62.407 0.793 RESID 3 (P): CB 30.800 30.800 31.034 -0.234 RESID 4 (V): N 121.900 121.900 119.948 1.952 RESID 4 (V): HA 4.180 4.180 4.593 -0.413 RESID 4 (V): CA 62.700 62.700 59.374 3.326 RESID 4 (V): CB 31.800 31.800 32.039 -0.240 RESID 4 (V): H 8.200 8.200 7.707 0.493 RESID 5 (C): N 133.000 133.000 127.164 5.836 RESID 5 (C): HA 5.000 5.000 4.421 0.579 RESID 5 (C): CA 53.100 53.100 59.181 -6.080 RESID 5 (C): H 9.470 9.470 9.481 -0.011 RESID 6 (G): N 121.200 121.200 119.205 1.995 RESID 6 (G): H 9.580 9.580 9.602 -0.022 RESID 7 (N): N 120.500 120.500 117.623 2.877 RESID 7 (N): HA 4.730 4.730 4.798 -0.068 RESID 7 (N): H 8.270 8.270 8.191 0.079 RESID 8 (K): N 113.600 113.600 117.217 -3.617 RESID 8 (K): HA 3.380 3.380 3.976 -0.596 RESID 8 (K): CA 56.800 56.800 57.927 -1.127 RESID 8 (K): CB 33.000 33.000 31.492 1.508 RESID 8 (K): H 8.800 8.800 7.838 0.962 RESID 9 (I): N 119.200 119.200 119.423 -0.223 RESID 9 (I): HA 4.240 4.240 4.295 -0.055 RESID 9 (I): CA 59.700 59.700 58.492 1.208 RESID 9 (I): H 7.500 7.500 7.512 -0.012 RESID 10 (L): N 135.300 135.300 126.832 8.468 RESID 10 (L): HA 4.510 4.510 4.651 -0.141 RESID 10 (L): CA 55.700 55.700 54.329 1.371 RESID 10 (L): H 9.270 9.270 8.668 0.602 RESID 11 (E): N 131.700 131.700 120.780 10.920 RESID 11 (E): HA 4.610 4.610 4.389 0.221 RESID 11 (E): CB 29.100 29.100 31.872 -2.772 RESID 11 (E): H 9.070 9.070 7.922 1.148 RESID 12 (Q): N 120.500 120.500 121.530 -1.030 RESID 12 (Q): HA 4.060 4.060 4.106 -0.046 RESID 12 (Q): CA 57.800 57.800 56.053 1.747 RESID 12 (Q): CB 29.700 29.700 26.974 2.726 RESID 12 (Q): H 8.420 8.420 8.208 0.212 RESID 13 (G): N 113.400 113.400 110.858 2.542 RESID 13 (G): H 8.840 8.840 8.893 -0.053 RESID 14 (E): N 119.900 119.900 118.669 1.231 RESID 14 (E): HA 4.640 4.640 4.412 0.228 RESID 14 (E): CB 29.800 29.800 30.610 -0.810 RESID 14 (E): H 8.180 8.180 8.189 -0.009 RESID 15 (D): N 119.300 119.300 114.727 4.573 RESID 15 (D): HA 4.790 4.790 4.680 0.110 RESID 15 (D): H 8.790 8.790 8.720 0.070 RESID 16 (C): N 114.200 114.200 117.230 -3.030 RESID 16 (C): HA 4.400 4.400 4.517 -0.117 RESID 16 (C): CA 53.900 53.900 58.795 -4.895 RESID 16 (C): H 7.780 7.780 8.016 -0.236 RESID 17 (D): N 116.500 116.500 120.679 -4.179 RESID 17 (D): HA 4.610 4.610 5.010 -0.400 RESID 17 (D): CA 55.300 55.300 52.675 2.626 RESID 17 (D): H 8.240 8.240 8.040 0.200 RESID 18 (C): N 121.400 121.400 119.813 1.587 RESID 18 (C): HA 5.180 5.180 4.729 0.451 RESID 18 (C): CA 54.500 54.500 58.502 -4.002 RESID 18 (C): CB 47.900 47.900 31.098 16.802 RESID 18 (C): H 9.110 9.110 8.600 0.510 RESID 19 (G): N 109.200 109.200 110.107 -0.907 RESID 19 (G): H 8.350 8.350 8.654 -0.304 RESID 20 (S): N 117.000 117.000 113.835 3.165 RESID 20 (S): HA 4.790 4.790 4.810 -0.020 RESID 20 (S): CB 62.800 62.800 64.406 -1.606 RESID 20 (S): H 8.630 8.630 7.725 0.905 RESID 21 (P): HA 4.120 4.120 4.245 -0.125 RESID 21 (P): CA 63.100 63.100 65.261 -2.161 RESID 22 (A): N 116.400 116.400 117.560 -1.160 RESID 22 (A): HA 4.190 4.190 4.341 -0.151 RESID 22 (A): CA 54.100 54.100 53.182 0.918 RESID 22 (A): CB 18.700 18.700 19.252 -0.552 RESID 22 (A): H 8.020 8.020 7.930 0.090 RESID 23 (N): N 113.600 113.600 116.555 -2.955 RESID 23 (N): HA 4.880 4.880 4.879 0.001 RESID 23 (N): CA 53.000 53.000 52.337 0.663 RESID 23 (N): CB 40.500 40.500 39.391 1.109 RESID 23 (N): H 7.620 7.620 8.048 -0.428 RESID 24 (C): N 121.000 121.000 121.668 -0.668 RESID 24 (C): HA 4.770 4.770 4.394 0.376 RESID 24 (C): CB 42.600 42.600 25.489 17.111 RESID 24 (C): H 7.790 7.790 7.988 -0.198 RESID 25 (Q): N 129.500 129.500 127.305 2.195 RESID 25 (Q): HA 4.610 4.610 4.305 0.305 RESID 25 (Q): CA 55.400 55.400 55.380 0.020 RESID 25 (Q): CB 29.700 29.700 27.323 2.377 RESID 25 (Q): H 9.270 9.270 8.386 0.884 RESID 26 (D): N 119.600 119.600 121.576 -1.976 RESID 26 (D): HA 4.890 4.890 4.824 0.066 RESID 26 (D): CB 42.700 42.700 42.441 0.260 RESID 26 (D): H 7.670 7.670 7.726 -0.056 RESID 27 (R): N 125.100 125.100 122.287 2.813 RESID 27 (R): HA 4.230 4.230 4.123 0.107 RESID 27 (R): CA 57.600 57.600 58.371 -0.771 RESID 27 (R): CB 29.700 29.700 29.689 0.011 RESID 27 (R): H 9.050 9.050 8.639 0.411 RESID 28 (C): N 115.300 115.300 115.229 0.071 RESID 28 (C): HA 4.740 4.740 4.671 0.069 RESID 28 (C): CA 52.600 52.600 58.169 -5.569 RESID 28 (C): H 7.880 7.880 7.768 0.112 RESID 29 (C): N 118.400 118.400 118.439 -0.039 RESID 29 (C): HA 4.790 4.790 4.727 0.063 RESID 29 (C): H 7.650 7.650 7.763 -0.113 RESID 30 (N): N 127.300 127.300 121.027 6.273 RESID 30 (N): HA 4.690 4.690 5.008 -0.318 RESID 30 (N): CB 37.600 37.600 41.644 -4.043 RESID 30 (N): H 9.040 9.040 8.342 0.698 RESID 31 (A): N 128.800 128.800 130.082 -1.282 RESID 31 (A): HA 4.310 4.310 4.622 -0.312 RESID 31 (A): CA 54.200 54.200 54.409 -0.209 RESID 31 (A): CB 19.700 19.700 18.828 0.872 RESID 31 (A): H 8.510 8.510 8.636 -0.126 RESID 32 (A): N 113.300 113.300 120.642 -7.342 RESID 32 (A): HA 4.220 4.220 4.066 0.154 RESID 32 (A): CA 53.700 53.700 54.643 -0.943 RESID 32 (A): CB 19.300 19.300 18.956 0.344 RESID 32 (A): H 8.150 8.150 8.184 -0.034 RESID 33 (T): N 104.100 104.100 110.535 -6.435 RESID 33 (T): HA 4.540 4.540 4.438 0.102 RESID 33 (T): CA 60.500 60.500 61.728 -1.228 RESID 33 (T): CB 70.900 70.900 70.190 0.710 RESID 33 (T): H 7.420 7.420 7.328 0.092 RESID 34 (C): N 115.600 115.600 120.658 -5.058 RESID 34 (C): HA 3.960 3.960 4.195 -0.235 RESID 34 (C): H 8.990 8.990 8.279 0.711 RESID 35 (K): N 115.000 115.000 114.735 0.265 RESID 35 (K): HA 4.850 4.850 4.801 0.049 RESID 35 (K): CA 55.100 55.100 54.252 0.848 RESID 35 (K): H 7.310 7.310 7.710 -0.400 RESID 36 (L): N 119.000 119.000 121.693 -2.693 RESID 36 (L): H 8.630 8.630 8.697 -0.067 RESID 37 (T): N 113.100 113.100 117.235 -4.135 RESID 37 (T): HA 4.250 4.250 4.648 -0.398 RESID 37 (T): CA 59.700 59.700 58.971 0.729 RESID 37 (T): H 8.120 8.120 8.341 -0.221 RESID 38 (P): HA 4.380 4.380 4.325 0.055 RESID 38 (P): CA 64.700 64.700 64.072 0.628 RESID 39 (G): N 113.100 113.100 113.324 -0.224 RESID 39 (G): CA 45.100 45.100 44.816 0.284 RESID 39 (G): H 8.820 8.820 8.783 0.037 RESID 40 (S): N 117.600 117.600 117.959 -0.359 RESID 40 (S): HA 4.520 4.520 4.740 -0.220 RESID 40 (S): CA 59.000 59.000 58.589 0.411 RESID 40 (S): CB 63.700 63.700 64.024 -0.324 RESID 40 (S): H 8.200 8.200 7.904 0.296 RESID 41 (Q): N 120.700 120.700 123.668 -2.968 RESID 41 (Q): HA 4.070 4.070 4.339 -0.269 RESID 41 (Q): CA 55.100 55.100 54.291 0.809 RESID 41 (Q): CB 30.100 30.100 29.063 1.037 RESID 41 (Q): H 9.150 9.150 8.497 0.653 RESID 42 (C): N 113.300 113.300 113.633 -0.333 RESID 42 (C): HA 4.530 4.530 4.395 0.135 RESID 42 (C): CA 53.600 53.600 57.909 -4.309 RESID 42 (C): H 7.630 7.630 7.197 0.433 RESID 43 (N): N 115.000 115.000 118.268 -3.268 RESID 43 (N): HA 4.880 4.880 4.697 0.183 RESID 43 (N): CA 53.000 53.000 54.036 -1.036 RESID 43 (N): H 8.840 8.840 8.756 0.084 RESID 44 (Y): N 117.400 117.400 118.409 -1.009 RESID 44 (Y): HA 4.920 4.920 4.779 0.141 RESID 44 (Y): CA 56.100 56.100 56.878 -0.778 RESID 44 (Y): CB 41.000 41.000 40.874 0.126 RESID 44 (Y): H 7.780 7.780 7.518 0.262 RESID 45 (G): N 109.700 109.700 112.048 -2.348 RESID 45 (G): CA 44.300 44.300 44.685 -0.385 RESID 45 (G): H 8.130 8.130 7.872 0.258 RESID 46 (E): N 120.800 120.800 120.708 0.092 RESID 46 (E): HA 4.300 4.300 4.162 0.138 RESID 46 (E): CA 58.500 58.500 58.539 -0.039 RESID 46 (E): CB 29.300 29.300 29.731 -0.431 RESID 46 (E): H 9.240 9.240 8.630 0.610 RESID 47 (C): N 112.400 112.400 116.037 -3.637 RESID 47 (C): HA 4.860 4.860 4.271 0.589 RESID 47 (C): CA 57.100 57.100 60.192 -3.092 RESID 47 (C): CB 41.200 41.200 27.093 14.107 RESID 47 (C): H 8.540 8.540 7.437 1.103 RESID 48 (C): N 123.200 123.200 120.004 3.196 RESID 48 (C): HA 5.170 5.170 4.424 0.746 RESID 48 (C): CA 54.700 54.700 60.265 -5.565 RESID 48 (C): CB 45.700 45.700 26.221 19.479 RESID 48 (C): H 7.850 7.850 8.199 -0.349 RESID 49 (D): N 127.700 127.700 129.092 -1.392 RESID 49 (D): HA 4.930 4.930 4.704 0.226 RESID 49 (D): CA 53.500 53.500 54.498 -0.998 RESID 49 (D): CB 42.400 42.400 42.640 -0.240 RESID 49 (D): H 9.700 9.700 8.397 1.303 RESID 50 (Q): N 126.800 126.800 121.542 5.258 RESID 50 (Q): HA 3.950 3.950 4.025 -0.075 RESID 50 (Q): CA 56.800 56.800 56.922 -0.122 RESID 50 (Q): CB 26.500 26.500 26.767 -0.267 RESID 50 (Q): H 9.500 9.500 8.913 0.587 RESID 51 (C): N 105.800 105.800 112.485 -6.685 RESID 51 (C): HA 4.640 4.640 4.124 0.516 RESID 51 (C): CB 43.200 43.200 25.210 17.990 RESID 51 (C): H 8.660 8.660 8.372 0.288 RESID 52 (R): N 121.000 121.000 117.715 3.285 RESID 52 (R): HA 4.680 4.680 4.418 0.262 RESID 52 (R): CA 55.300 55.300 54.336 0.964 RESID 52 (R): CB 33.100 33.100 34.458 -1.358 RESID 52 (R): H 7.980 7.980 7.170 0.810 RESID 53 (F): N 120.300 120.300 122.357 -2.057 RESID 53 (F): HA 5.040 5.040 4.456 0.584 RESID 53 (F): CA 56.100 56.100 57.887 -1.787 RESID 53 (F): CB 38.200 38.200 39.235 -1.035 RESID 53 (F): H 8.400 8.400 8.384 0.016 RESID 54 (K): N 123.300 123.300 123.137 0.163 RESID 54 (K): HA 4.260 4.260 4.213 0.047 RESID 54 (K): CA 57.500 57.500 56.461 1.039 RESID 54 (K): CB 34.200 34.200 33.136 1.064 RESID 54 (K): H 8.530 8.530 8.637 -0.107 RESID 55 (K): N 119.400 119.400 125.761 -6.361 RESID 55 (K): HA 4.110 4.110 4.079 0.031 RESID 55 (K): CA 56.500 56.500 56.572 -0.072 RESID 55 (K): CB 33.300 33.300 32.714 0.586 RESID 55 (K): H 8.440 8.440 8.653 -0.213 RESID 56 (A): N 126.700 126.700 128.887 -2.187 RESID 56 (A): HA 3.930 3.930 3.959 -0.029 RESID 56 (A): CA 52.900 52.900 53.750 -0.850 RESID 56 (A): CB 18.100 18.100 18.453 -0.353 RESID 56 (A): H 8.930 8.930 8.750 0.180 RESID 57 (G): N 109.300 109.300 111.196 -1.896 RESID 57 (G): CA 45.100 45.100 44.795 0.305 RESID 57 (G): H 8.460 8.460 8.430 0.030 RESID 58 (T): N 117.200 117.200 120.571 -3.371 RESID 58 (T): HA 4.260 4.260 4.304 -0.044 RESID 58 (T): CA 63.300 63.300 63.792 -0.492 RESID 58 (T): CB 69.600 69.600 69.032 0.568 RESID 58 (T): H 7.660 7.660 7.746 -0.086 RESID 59 (V): N 130.400 130.400 128.429 1.971 RESID 59 (V): HA 3.900 3.900 3.566 0.334 RESID 59 (V): CA 64.400 64.400 63.933 0.467 RESID 59 (V): CB 31.900 31.900 32.162 -0.262 RESID 59 (V): H 9.190 9.190 8.764 0.426 RESID 60 (C): N 121.800 121.800 127.338 -5.538 RESID 60 (C): HA 5.050 5.050 4.614 0.436 RESID 60 (C): CA 54.400 54.400 58.176 -3.776 RESID 60 (C): CB 43.000 43.000 28.108 14.892 RESID 60 (C): H 9.130 9.130 8.339 0.791 RESID 61 (R): N 124.100 124.100 117.893 6.207 RESID 61 (R): HA 4.360 4.360 4.651 -0.291 RESID 61 (R): H 7.580 7.580 7.268 0.312 RESID 62 (I): N 126.200 126.200 116.767 9.433 RESID 62 (I): HA 4.090 4.090 4.513 -0.423 RESID 62 (I): CA 60.300 60.300 60.630 -0.330 RESID 62 (I): CB 38.700 38.700 40.826 -2.126 RESID 62 (I): H 8.490 8.490 8.441 0.049 RESID 63 (A): N 129.400 129.400 132.512 -3.112 RESID 63 (A): HA 4.310 4.310 4.260 0.050 RESID 63 (A): CA 51.900 51.900 54.991 -3.091 RESID 63 (A): CB 20.600 20.600 19.491 1.109 RESID 63 (A): H 8.100 8.100 9.018 -0.918 RESID 64 (R): N 120.500 120.500 118.117 2.383 RESID 64 (R): HA 4.290 4.290 4.397 -0.107 RESID 64 (R): CA 56.200 56.200 56.117 0.083 RESID 64 (R): CB 30.500 30.500 30.395 0.105 RESID 64 (R): H 8.140 8.140 8.672 -0.532 RESID 65 (G): N 110.500 110.500 110.446 0.054 RESID 65 (G): CA 45.100 45.100 45.324 -0.224 RESID 65 (G): H 8.040 8.040 7.909 0.131 RESID 66 (D): N 120.700 120.700 120.110 0.590 RESID 66 (D): HA 4.610 4.610 4.710 -0.100 RESID 66 (D): CA 53.300 53.300 53.162 0.138 RESID 66 (D): CB 37.600 37.600 40.191 -2.591 RESID 66 (D): H 8.380 8.380 6.855 1.525 RESID 67 (W): N 120.100 120.100 123.546 -3.446 RESID 67 (W): HA 4.760 4.760 4.915 -0.155 RESID 67 (W): CA 57.200 57.200 58.024 -0.824 RESID 67 (W): CB 29.100 29.100 29.523 -0.423 RESID 67 (W): H 7.950 7.950 7.707 0.243 RESID 68 (N): N 118.400 118.400 117.720 0.680 RESID 68 (N): HA 4.790 4.790 4.959 -0.169 RESID 68 (N): CA 52.800 52.800 53.737 -0.937 RESID 68 (N): CB 39.300 39.300 40.433 -1.133 RESID 68 (N): H 8.180 8.180 8.539 -0.359 RESID 69 (D): N 118.500 118.500 118.543 -0.043 RESID 69 (D): HA 4.620 4.620 4.451 0.169 RESID 69 (D): CA 53.200 53.200 55.967 -2.767 RESID 69 (D): CB 38.000 38.000 40.978 -2.978 RESID 69 (D): H 8.130 8.130 8.564 -0.434 RESID 70 (D): N 120.500 120.500 121.067 -0.567 RESID 70 (D): HA 5.100 5.100 4.672 0.428 RESID 70 (D): CA 52.500 52.500 54.524 -2.024 RESID 70 (D): CB 42.600 42.600 42.013 0.587 RESID 70 (D): H 8.140 8.140 8.307 -0.167 RESID 71 (Y): N 118.900 118.900 123.531 -4.631 RESID 71 (Y): HA 5.210 5.210 4.847 0.363 RESID 71 (Y): CA 56.300 56.300 57.269 -0.969 RESID 71 (Y): CB 42.200 42.200 42.975 -0.775 RESID 71 (Y): H 8.450 8.450 8.664 -0.214 RESID 72 (C): N 119.800 119.800 121.251 -1.451 RESID 72 (C): HA 4.900 4.900 4.535 0.365 RESID 72 (C): CA 53.400 53.400 58.817 -5.417 RESID 72 (C): CB 37.200 37.200 28.716 8.484 RESID 72 (C): H 9.330 9.330 8.511 0.819 RESID 73 (T): N 112.700 112.700 114.472 -1.772 RESID 73 (T): HA 4.440 4.440 4.438 0.002 RESID 73 (T): CA 62.300 62.300 61.866 0.434 RESID 73 (T): CB 71.300 71.300 70.305 0.995 RESID 73 (T): H 9.980 9.980 8.407 1.573 RESID 74 (G): N 111.500 111.500 110.060 1.440 RESID 74 (G): CA 45.300 45.300 46.441 -1.141 RESID 74 (G): H 8.530 8.530 7.737 0.793 RESID 75 (K): N 115.800 115.800 117.719 -1.919 RESID 75 (K): HA 4.090 4.090 4.638 -0.548 RESID 75 (K): CA 55.100 55.100 55.704 -0.604 RESID 75 (K): CB 34.200 34.200 33.690 0.510 RESID 75 (K): H 7.880 7.880 7.564 0.316 RESID 76 (S): N 111.000 111.000 113.331 -2.331 RESID 76 (S): HA 4.200 4.200 3.873 0.327 RESID 76 (S): CA 61.300 61.300 56.355 4.945 RESID 76 (S): CB 64.300 64.300 64.950 -0.650 RESID 76 (S): H 6.510 6.510 6.685 -0.175 RESID 77 (S): N 117.300 117.300 113.770 3.530 RESID 77 (S): HA 4.210 4.210 4.285 -0.075 RESID 77 (S): CA 59.800 59.800 58.792 1.008 RESID 77 (S): CB 64.400 64.400 63.314 1.086 RESID 77 (S): H 9.070 9.070 8.298 0.772 RESID 78 (D): N 122.100 122.100 122.329 -0.229 RESID 78 (D): HA 4.950 4.950 4.799 0.151 RESID 78 (D): CA 52.400 52.400 54.148 -1.748 RESID 78 (D): CB 40.800 40.800 44.584 -3.784 RESID 78 (D): H 8.340 8.340 7.288 1.052 RESID 79 (C): N 122.300 122.300 119.242 3.058 RESID 79 (C): HA 5.320 5.320 4.950 0.370 RESID 79 (C): CA 52.000 52.000 53.845 -1.845 RESID 79 (C): CB 39.300 39.300 26.860 12.440 RESID 79 (C): H 9.010 9.010 8.379 0.631 RESID 80 (P): HA 4.420 4.420 4.040 0.380 RESID 80 (P): CA 63.500 63.500 62.762 0.738 RESID 80 (P): CB 32.400 32.400 32.650 -0.249 RESID 81 (W): N 120.500 120.500 122.533 -2.033 RESID 81 (W): HA 4.550 4.550 4.143 0.407 RESID 81 (W): CA 56.400 56.400 58.531 -2.131 RESID 81 (W): CB 29.500 29.500 28.502 0.998 RESID 81 (W): H 8.400 8.400 7.320 1.080 RESID 82 (N): N 120.400 120.400 111.739 8.661 RESID 82 (N): HA 4.750 4.750 4.366 0.384 RESID 82 (N): CA 53.100 53.100 53.267 -0.167 RESID 82 (N): CB 39.000 39.000 37.537 1.463 RESID 82 (N): H 8.040 8.040 8.409 -0.369 N HA C CA CB H RESID 3 (P): ----- -0.318 ----- 0.793 -0.234 ----- RESID 4 (V): 1.952 -0.413 ----- 3.326 -0.240 0.493 RESID 5 (C): 5.836 0.579 ----- -6.080 ----- -0.011 RESID 6 (G): 1.995 ----- ----- ----- ----- -0.022 RESID 7 (N): 2.877 -0.068 ----- ----- ----- 0.079 RESID 8 (K): -3.617 -0.596 ----- -1.127 1.508 0.962 RESID 9 (I): -0.223 -0.055 ----- 1.208 ----- -0.012 RESID 10 (L): 8.468 -0.141 ----- 1.371 ----- 0.602 RESID 11 (E): 10.920 0.221 ----- ----- -2.772 1.148 RESID 12 (Q): -1.030 -0.046 ----- 1.747 2.726 0.212 RESID 13 (G): 2.542 ----- ----- ----- ----- -0.053 RESID 14 (E): 1.231 0.228 ----- ----- -0.810 -0.009 RESID 15 (D): 4.573 0.110 ----- ----- ----- 0.070 RESID 16 (C): -3.030 -0.117 ----- -4.895 ----- -0.236 RESID 17 (D): -4.179 -0.400 ----- 2.626 ----- 0.200 RESID 18 (C): 1.587 0.451 ----- -4.002 16.802 0.510 RESID 19 (G): -0.907 ----- ----- ----- ----- -0.304 RESID 20 (S): 3.165 -0.020 ----- ----- -1.606 0.905 RESID 21 (P): ----- -0.125 ----- -2.161 ----- ----- RESID 22 (A): -1.160 -0.151 ----- 0.918 -0.552 0.090 RESID 23 (N): -2.955 0.001 ----- 0.663 1.109 -0.428 RESID 24 (C): -0.668 0.376 ----- ----- 17.111 -0.198 RESID 25 (Q): 2.195 0.305 ----- 0.020 2.377 0.884 RESID 26 (D): -1.976 0.066 ----- ----- 0.260 -0.056 RESID 27 (R): 2.813 0.107 ----- -0.771 0.011 0.411 RESID 28 (C): 0.071 0.069 ----- -5.569 ----- 0.112 RESID 29 (C): -0.039 0.063 ----- ----- ----- -0.113 RESID 30 (N): 6.273 -0.318 ----- ----- -4.043 0.698 RESID 31 (A): -1.282 -0.312 ----- -0.209 0.872 -0.126 RESID 32 (A): -7.342 0.154 ----- -0.943 0.344 -0.034 RESID 33 (T): -6.435 0.102 ----- -1.228 0.710 0.092 RESID 34 (C): -5.058 -0.235 ----- ----- ----- 0.711 RESID 35 (K): 0.265 0.049 ----- 0.848 ----- -0.400 RESID 36 (L): -2.693 ----- ----- ----- ----- -0.067 RESID 37 (T): -4.135 -0.398 ----- 0.729 ----- -0.221 RESID 38 (P): ----- 0.055 ----- 0.628 ----- ----- RESID 39 (G): -0.224 ----- ----- 0.284 ----- 0.037 RESID 40 (S): -0.359 -0.220 ----- 0.411 -0.324 0.296 RESID 41 (Q): -2.968 -0.269 ----- 0.809 1.037 0.653 RESID 42 (C): -0.333 0.135 ----- -4.309 ----- 0.433 RESID 43 (N): -3.268 0.183 ----- -1.036 ----- 0.084 RESID 44 (Y): -1.009 0.141 ----- -0.778 0.126 0.262 RESID 45 (G): -2.348 ----- ----- -0.385 ----- 0.258 RESID 46 (E): 0.092 0.138 ----- -0.039 -0.431 0.610 RESID 47 (C): -3.637 0.589 ----- -3.092 14.107 1.103 RESID 48 (C): 3.196 0.746 ----- -5.565 19.479 -0.349 RESID 49 (D): -1.392 0.226 ----- -0.998 -0.240 1.303 RESID 50 (Q): 5.258 -0.075 ----- -0.122 -0.267 0.587 RESID 51 (C): -6.685 0.516 ----- ----- 17.990 0.288 RESID 52 (R): 3.285 0.262 ----- 0.964 -1.358 0.810 RESID 53 (F): -2.057 0.584 ----- -1.787 -1.035 0.016 RESID 54 (K): 0.163 0.047 ----- 1.039 1.064 -0.107 RESID 55 (K): -6.361 0.031 ----- -0.072 0.586 -0.213 RESID 56 (A): -2.187 -0.029 ----- -0.850 -0.353 0.180 RESID 57 (G): -1.896 ----- ----- 0.305 ----- 0.030 RESID 58 (T): -3.371 -0.044 ----- -0.492 0.568 -0.086 RESID 59 (V): 1.971 0.334 ----- 0.467 -0.262 0.426 RESID 60 (C): -5.538 0.436 ----- -3.776 14.892 0.791 RESID 61 (R): 6.207 -0.291 ----- ----- ----- 0.312 RESID 62 (I): 9.433 -0.423 ----- -0.330 -2.126 0.049 RESID 63 (A): -3.112 0.050 ----- -3.091 1.109 -0.918 RESID 64 (R): 2.383 -0.107 ----- 0.083 0.105 -0.532 RESID 65 (G): 0.054 ----- ----- -0.224 ----- 0.131 RESID 66 (D): 0.590 -0.100 ----- 0.138 -2.591 1.525 RESID 67 (W): -3.446 -0.155 ----- -0.824 -0.423 0.243 RESID 68 (N): 0.680 -0.169 ----- -0.937 -1.133 -0.359 RESID 69 (D): -0.043 0.169 ----- -2.767 -2.978 -0.434 RESID 70 (D): -0.567 0.428 ----- -2.024 0.587 -0.167 RESID 71 (Y): -4.631 0.363 ----- -0.969 -0.775 -0.214 RESID 72 (C): -1.451 0.365 ----- -5.417 8.484 0.819 RESID 73 (T): -1.772 0.002 ----- 0.434 0.995 1.573 RESID 74 (G): 1.440 ----- ----- -1.141 ----- 0.793 RESID 75 (K): -1.919 -0.548 ----- -0.604 0.510 0.316 RESID 76 (S): -2.331 0.327 ----- 4.945 -0.650 -0.175 RESID 77 (S): 3.530 -0.075 ----- 1.008 1.086 0.772 RESID 78 (D): -0.229 0.151 ----- -1.748 -3.784 1.052 RESID 79 (C): 3.058 0.370 ----- -1.845 12.440 0.631 RESID 80 (P): ----- 0.380 ----- 0.738 -0.249 ----- RESID 81 (W): -2.033 0.407 ----- -2.131 0.998 1.080 RESID 82 (N): 8.661 0.384 ----- -0.167 1.463 -0.369 DATA CS_STAT_INFO N RMS: 3.746 ppm Count: 76 Average Difference: 0.068 +/- 3.770 ppm DATA CS_STAT_INFO HA RMS: 0.345 ppm Count: 88 Average Difference: -0.118 +/- 0.326 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.246 ppm Count: 65 Average Difference: 0.780 +/- 2.123 ppm DATA CS_STAT_INFO CB RMS: 6.119 ppm Count: 54 Average Difference: -2.078 +/- 5.809 ppm DATA CS_STAT_INFO HN RMS: 0.564 ppm Count: 76 Average Difference: -0.256 +/- 0.506 ppm ############################################################################ For conformer 24: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.820 4.820 4.876 -0.056 RESID 2 (P): CA 61.900 61.900 61.740 0.160 RESID 3 (P): HA 4.110 4.110 4.427 -0.317 RESID 3 (P): CA 63.200 63.200 62.637 0.563 RESID 3 (P): CB 30.800 30.800 30.926 -0.126 RESID 4 (V): N 121.900 121.900 121.019 0.881 RESID 4 (V): HA 4.180 4.180 4.367 -0.187 RESID 4 (V): CA 62.700 62.700 59.639 3.061 RESID 4 (V): CB 31.800 31.800 33.094 -1.294 RESID 4 (V): H 8.200 8.200 7.705 0.495 RESID 5 (C): N 133.000 133.000 127.643 5.357 RESID 5 (C): HA 5.000 5.000 4.998 0.002 RESID 5 (C): CA 53.100 53.100 59.323 -6.223 RESID 5 (C): H 9.470 9.470 8.901 0.569 RESID 6 (G): N 121.200 121.200 119.050 2.150 RESID 6 (G): H 9.580 9.580 8.835 0.745 RESID 7 (N): N 120.500 120.500 117.894 2.606 RESID 7 (N): HA 4.730 4.730 4.780 -0.050 RESID 7 (N): H 8.270 8.270 8.574 -0.304 RESID 8 (K): N 113.600 113.600 117.404 -3.804 RESID 8 (K): HA 3.380 3.380 3.998 -0.618 RESID 8 (K): CA 56.800 56.800 57.922 -1.122 RESID 8 (K): CB 33.000 33.000 31.230 1.770 RESID 8 (K): H 8.800 8.800 8.905 -0.105 RESID 9 (I): N 119.200 119.200 116.002 3.198 RESID 9 (I): HA 4.240 4.240 4.273 -0.033 RESID 9 (I): CA 59.700 59.700 58.929 0.771 RESID 9 (I): H 7.500 7.500 7.373 0.127 RESID 10 (L): N 135.300 135.300 127.235 8.065 RESID 10 (L): HA 4.510 4.510 4.359 0.151 RESID 10 (L): CA 55.700 55.700 55.419 0.281 RESID 10 (L): H 9.270 9.270 8.859 0.411 RESID 11 (E): N 131.700 131.700 120.434 11.266 RESID 11 (E): HA 4.610 4.610 4.433 0.177 RESID 11 (E): CB 29.100 29.100 31.946 -2.846 RESID 11 (E): H 9.070 9.070 8.907 0.163 RESID 12 (Q): N 120.500 120.500 121.259 -0.759 RESID 12 (Q): HA 4.060 4.060 4.189 -0.129 RESID 12 (Q): CA 57.800 57.800 55.630 2.171 RESID 12 (Q): CB 29.700 29.700 27.112 2.588 RESID 12 (Q): H 8.420 8.420 8.047 0.373 RESID 13 (G): N 113.400 113.400 111.417 1.983 RESID 13 (G): H 8.840 8.840 8.652 0.188 RESID 14 (E): N 119.900 119.900 117.106 2.794 RESID 14 (E): HA 4.640 4.640 4.264 0.376 RESID 14 (E): CB 29.800 29.800 30.378 -0.578 RESID 14 (E): H 8.180 8.180 8.183 -0.003 RESID 15 (D): N 119.300 119.300 115.687 3.613 RESID 15 (D): HA 4.790 4.790 4.501 0.289 RESID 15 (D): H 8.790 8.790 8.789 0.001 RESID 16 (C): N 114.200 114.200 115.238 -1.038 RESID 16 (C): HA 4.400 4.400 4.546 -0.146 RESID 16 (C): CA 53.900 53.900 57.795 -3.895 RESID 16 (C): H 7.780 7.780 8.167 -0.387 RESID 17 (D): N 116.500 116.500 120.170 -3.670 RESID 17 (D): HA 4.610 4.610 4.554 0.056 RESID 17 (D): CA 55.300 55.300 54.864 0.436 RESID 17 (D): H 8.240 8.240 8.307 -0.067 RESID 18 (C): N 121.400 121.400 120.907 0.493 RESID 18 (C): HA 5.180 5.180 4.636 0.544 RESID 18 (C): CA 54.500 54.500 58.521 -4.021 RESID 18 (C): CB 47.900 47.900 30.703 17.197 RESID 18 (C): H 9.110 9.110 8.708 0.402 RESID 19 (G): N 109.200 109.200 113.238 -4.038 RESID 19 (G): H 8.350 8.350 8.641 -0.291 RESID 20 (S): N 117.000 117.000 114.054 2.946 RESID 20 (S): HA 4.790 4.790 4.783 0.007 RESID 20 (S): CB 62.800 62.800 65.294 -2.494 RESID 20 (S): H 8.630 8.630 7.698 0.932 RESID 21 (P): HA 4.120 4.120 4.288 -0.168 RESID 21 (P): CA 63.100 63.100 65.152 -2.052 RESID 22 (A): N 116.400 116.400 117.655 -1.255 RESID 22 (A): HA 4.190 4.190 4.341 -0.151 RESID 22 (A): CA 54.100 54.100 53.615 0.485 RESID 22 (A): CB 18.700 18.700 19.298 -0.598 RESID 22 (A): H 8.020 8.020 7.913 0.107 RESID 23 (N): N 113.600 113.600 116.251 -2.651 RESID 23 (N): HA 4.880 4.880 4.875 0.005 RESID 23 (N): CA 53.000 53.000 52.610 0.390 RESID 23 (N): CB 40.500 40.500 39.564 0.936 RESID 23 (N): H 7.620 7.620 7.621 -0.001 RESID 24 (C): N 121.000 121.000 121.927 -0.927 RESID 24 (C): HA 4.770 4.770 4.416 0.354 RESID 24 (C): CB 42.600 42.600 25.184 17.416 RESID 24 (C): H 7.790 7.790 8.198 -0.408 RESID 25 (Q): N 129.500 129.500 127.544 1.956 RESID 25 (Q): HA 4.610 4.610 4.246 0.364 RESID 25 (Q): CA 55.400 55.400 55.701 -0.301 RESID 25 (Q): CB 29.700 29.700 27.218 2.482 RESID 25 (Q): H 9.270 9.270 8.446 0.824 RESID 26 (D): N 119.600 119.600 121.327 -1.727 RESID 26 (D): HA 4.890 4.890 4.840 0.050 RESID 26 (D): CB 42.700 42.700 43.361 -0.661 RESID 26 (D): H 7.670 7.670 8.081 -0.411 RESID 27 (R): N 125.100 125.100 123.636 1.464 RESID 27 (R): HA 4.230 4.230 4.173 0.057 RESID 27 (R): CA 57.600 57.600 57.908 -0.308 RESID 27 (R): CB 29.700 29.700 30.212 -0.512 RESID 27 (R): H 9.050 9.050 8.462 0.588 RESID 28 (C): N 115.300 115.300 116.580 -1.280 RESID 28 (C): HA 4.740 4.740 4.423 0.317 RESID 28 (C): CA 52.600 52.600 58.620 -6.019 RESID 28 (C): H 7.880 7.880 8.431 -0.551 RESID 29 (C): N 118.400 118.400 119.168 -0.768 RESID 29 (C): HA 4.790 4.790 4.559 0.231 RESID 29 (C): H 7.650 7.650 7.226 0.424 RESID 30 (N): N 127.300 127.300 122.273 5.027 RESID 30 (N): HA 4.690 4.690 5.055 -0.365 RESID 30 (N): CB 37.600 37.600 40.914 -3.314 RESID 30 (N): H 9.040 9.040 8.076 0.964 RESID 31 (A): N 128.800 128.800 126.468 2.332 RESID 31 (A): HA 4.310 4.310 4.153 0.157 RESID 31 (A): CA 54.200 54.200 53.953 0.247 RESID 31 (A): CB 19.700 19.700 18.642 1.058 RESID 31 (A): H 8.510 8.510 8.684 -0.174 RESID 32 (A): N 113.300 113.300 120.091 -6.791 RESID 32 (A): HA 4.220 4.220 4.158 0.062 RESID 32 (A): CA 53.700 53.700 54.514 -0.814 RESID 32 (A): CB 19.300 19.300 18.545 0.755 RESID 32 (A): H 8.150 8.150 8.116 0.034 RESID 33 (T): N 104.100 104.100 110.508 -6.408 RESID 33 (T): HA 4.540 4.540 4.460 0.080 RESID 33 (T): CA 60.500 60.500 61.868 -1.368 RESID 33 (T): CB 70.900 70.900 70.457 0.443 RESID 33 (T): H 7.420 7.420 7.504 -0.084 RESID 34 (C): N 115.600 115.600 120.289 -4.689 RESID 34 (C): HA 3.960 3.960 4.254 -0.294 RESID 34 (C): H 8.990 8.990 8.170 0.820 RESID 35 (K): N 115.000 115.000 115.874 -0.874 RESID 35 (K): HA 4.850 4.850 4.960 -0.110 RESID 35 (K): CA 55.100 55.100 54.667 0.433 RESID 35 (K): H 7.310 7.310 7.737 -0.427 RESID 36 (L): N 119.000 119.000 122.936 -3.936 RESID 36 (L): H 8.630 8.630 8.716 -0.086 RESID 37 (T): N 113.100 113.100 115.509 -2.409 RESID 37 (T): HA 4.250 4.250 4.583 -0.333 RESID 37 (T): CA 59.700 59.700 59.885 -0.185 RESID 37 (T): H 8.120 8.120 7.990 0.130 RESID 38 (P): HA 4.380 4.380 4.256 0.124 RESID 38 (P): CA 64.700 64.700 64.235 0.465 RESID 39 (G): N 113.100 113.100 111.656 1.444 RESID 39 (G): CA 45.100 45.100 44.661 0.439 RESID 39 (G): H 8.820 8.820 8.411 0.409 RESID 40 (S): N 117.600 117.600 116.775 0.825 RESID 40 (S): HA 4.520 4.520 4.947 -0.427 RESID 40 (S): CA 59.000 59.000 56.731 2.269 RESID 40 (S): CB 63.700 63.700 65.700 -2.000 RESID 40 (S): H 8.200 8.200 7.866 0.334 RESID 41 (Q): N 120.700 120.700 120.321 0.379 RESID 41 (Q): HA 4.070 4.070 4.236 -0.166 RESID 41 (Q): CA 55.100 55.100 56.353 -1.253 RESID 41 (Q): CB 30.100 30.100 30.517 -0.417 RESID 41 (Q): H 9.150 9.150 7.906 1.244 RESID 42 (C): N 113.300 113.300 119.020 -5.720 RESID 42 (C): HA 4.530 4.530 4.621 -0.091 RESID 42 (C): CA 53.600 53.600 58.509 -4.909 RESID 42 (C): H 7.630 7.630 7.286 0.344 RESID 43 (N): N 115.000 115.000 125.795 -10.795 RESID 43 (N): HA 4.880 4.880 4.811 0.069 RESID 43 (N): CA 53.000 53.000 53.121 -0.121 RESID 43 (N): H 8.840 8.840 8.964 -0.124 RESID 44 (Y): N 117.400 117.400 117.834 -0.434 RESID 44 (Y): HA 4.920 4.920 4.529 0.391 RESID 44 (Y): CA 56.100 56.100 58.059 -1.959 RESID 44 (Y): CB 41.000 41.000 39.355 1.645 RESID 44 (Y): H 7.780 7.780 7.574 0.206 RESID 45 (G): N 109.700 109.700 114.235 -4.535 RESID 45 (G): CA 44.300 44.300 44.998 -0.698 RESID 45 (G): H 8.130 8.130 8.008 0.122 RESID 46 (E): N 120.800 120.800 119.823 0.977 RESID 46 (E): HA 4.300 4.300 4.072 0.228 RESID 46 (E): CA 58.500 58.500 59.242 -0.742 RESID 46 (E): CB 29.300 29.300 29.861 -0.561 RESID 46 (E): H 9.240 9.240 8.595 0.645 RESID 47 (C): N 112.400 112.400 116.988 -4.588 RESID 47 (C): HA 4.860 4.860 4.427 0.433 RESID 47 (C): CA 57.100 57.100 60.057 -2.957 RESID 47 (C): CB 41.200 41.200 26.108 15.092 RESID 47 (C): H 8.540 8.540 7.483 1.057 RESID 48 (C): N 123.200 123.200 119.451 3.749 RESID 48 (C): HA 5.170 5.170 4.481 0.689 RESID 48 (C): CA 54.700 54.700 60.297 -5.598 RESID 48 (C): CB 45.700 45.700 26.823 18.878 RESID 48 (C): H 7.850 7.850 7.518 0.332 RESID 49 (D): N 127.700 127.700 121.410 6.290 RESID 49 (D): HA 4.930 4.930 4.613 0.317 RESID 49 (D): CA 53.500 53.500 54.646 -1.146 RESID 49 (D): CB 42.400 42.400 42.670 -0.270 RESID 49 (D): H 9.700 9.700 8.173 1.527 RESID 50 (Q): N 126.800 126.800 123.994 2.806 RESID 50 (Q): HA 3.950 3.950 3.997 -0.047 RESID 50 (Q): CA 56.800 56.800 57.073 -0.273 RESID 50 (Q): CB 26.500 26.500 26.944 -0.444 RESID 50 (Q): H 9.500 9.500 9.122 0.378 RESID 51 (C): N 105.800 105.800 113.915 -8.115 RESID 51 (C): HA 4.640 4.640 4.339 0.301 RESID 51 (C): CB 43.200 43.200 25.499 17.701 RESID 51 (C): H 8.660 8.660 8.463 0.197 RESID 52 (R): N 121.000 121.000 117.633 3.367 RESID 52 (R): HA 4.680 4.680 4.395 0.285 RESID 52 (R): CA 55.300 55.300 54.536 0.764 RESID 52 (R): CB 33.100 33.100 34.081 -0.981 RESID 52 (R): H 7.980 7.980 7.409 0.571 RESID 53 (F): N 120.300 120.300 122.066 -1.766 RESID 53 (F): HA 5.040 5.040 4.530 0.510 RESID 53 (F): CA 56.100 56.100 57.783 -1.683 RESID 53 (F): CB 38.200 38.200 38.953 -0.753 RESID 53 (F): H 8.400 8.400 8.342 0.058 RESID 54 (K): N 123.300 123.300 125.612 -2.312 RESID 54 (K): HA 4.260 4.260 4.135 0.125 RESID 54 (K): CA 57.500 57.500 56.632 0.868 RESID 54 (K): CB 34.200 34.200 32.346 1.854 RESID 54 (K): H 8.530 8.530 8.787 -0.257 RESID 55 (K): N 119.400 119.400 125.268 -5.868 RESID 55 (K): HA 4.110 4.110 4.017 0.093 RESID 55 (K): CA 56.500 56.500 56.965 -0.465 RESID 55 (K): CB 33.300 33.300 33.066 0.234 RESID 55 (K): H 8.440 8.440 8.248 0.192 RESID 56 (A): N 126.700 126.700 127.315 -0.615 RESID 56 (A): HA 3.930 3.930 4.098 -0.168 RESID 56 (A): CA 52.900 52.900 53.638 -0.737 RESID 56 (A): CB 18.100 18.100 18.220 -0.120 RESID 56 (A): H 8.930 8.930 8.529 0.401 RESID 57 (G): N 109.300 109.300 111.602 -2.302 RESID 57 (G): CA 45.100 45.100 44.774 0.326 RESID 57 (G): H 8.460 8.460 8.452 0.008 RESID 58 (T): N 117.200 117.200 119.847 -2.647 RESID 58 (T): HA 4.260 4.260 4.417 -0.157 RESID 58 (T): CA 63.300 63.300 63.867 -0.567 RESID 58 (T): CB 69.600 69.600 69.417 0.183 RESID 58 (T): H 7.660 7.660 7.817 -0.157 RESID 59 (V): N 130.400 130.400 127.549 2.851 RESID 59 (V): HA 3.900 3.900 4.175 -0.275 RESID 59 (V): CA 64.400 64.400 62.278 2.122 RESID 59 (V): CB 31.900 31.900 32.234 -0.334 RESID 59 (V): H 9.190 9.190 8.847 0.343 RESID 60 (C): N 121.800 121.800 126.042 -4.242 RESID 60 (C): HA 5.050 5.050 4.578 0.472 RESID 60 (C): CA 54.400 54.400 58.294 -3.894 RESID 60 (C): CB 43.000 43.000 27.323 15.677 RESID 60 (C): H 9.130 9.130 8.273 0.857 RESID 61 (R): N 124.100 124.100 118.986 5.114 RESID 61 (R): HA 4.360 4.360 4.600 -0.240 RESID 61 (R): H 7.580 7.580 7.417 0.163 RESID 62 (I): N 126.200 126.200 116.624 9.576 RESID 62 (I): HA 4.090 4.090 4.628 -0.538 RESID 62 (I): CA 60.300 60.300 61.372 -1.072 RESID 62 (I): CB 38.700 38.700 41.032 -2.333 RESID 62 (I): H 8.490 8.490 8.461 0.029 RESID 63 (A): N 129.400 129.400 132.058 -2.658 RESID 63 (A): HA 4.310 4.310 4.219 0.091 RESID 63 (A): CA 51.900 51.900 54.568 -2.668 RESID 63 (A): CB 20.600 20.600 19.020 1.579 RESID 63 (A): H 8.100 8.100 8.773 -0.673 RESID 64 (R): N 120.500 120.500 118.203 2.297 RESID 64 (R): HA 4.290 4.290 4.370 -0.080 RESID 64 (R): CA 56.200 56.200 56.172 0.028 RESID 64 (R): CB 30.500 30.500 30.553 -0.053 RESID 64 (R): H 8.140 8.140 8.541 -0.401 RESID 65 (G): N 110.500 110.500 110.598 -0.098 RESID 65 (G): CA 45.100 45.100 45.080 0.020 RESID 65 (G): H 8.040 8.040 7.881 0.159 RESID 66 (D): N 120.700 120.700 119.786 0.914 RESID 66 (D): HA 4.610 4.610 4.607 0.003 RESID 66 (D): CA 53.300 53.300 53.140 0.160 RESID 66 (D): CB 37.600 37.600 40.493 -2.893 RESID 66 (D): H 8.380 8.380 7.044 1.336 RESID 67 (W): N 120.100 120.100 122.944 -2.844 RESID 67 (W): HA 4.760 4.760 5.006 -0.246 RESID 67 (W): CA 57.200 57.200 57.883 -0.683 RESID 67 (W): CB 29.100 29.100 29.711 -0.611 RESID 67 (W): H 7.950 7.950 7.790 0.160 RESID 68 (N): N 118.400 118.400 117.644 0.756 RESID 68 (N): HA 4.790 4.790 4.953 -0.163 RESID 68 (N): CA 52.800 52.800 53.677 -0.877 RESID 68 (N): CB 39.300 39.300 40.451 -1.151 RESID 68 (N): H 8.180 8.180 8.643 -0.463 RESID 69 (D): N 118.500 118.500 118.980 -0.480 RESID 69 (D): HA 4.620 4.620 4.463 0.157 RESID 69 (D): CA 53.200 53.200 56.459 -3.259 RESID 69 (D): CB 38.000 38.000 41.230 -3.230 RESID 69 (D): H 8.130 8.130 8.454 -0.324 RESID 70 (D): N 120.500 120.500 120.508 -0.008 RESID 70 (D): HA 5.100 5.100 5.253 -0.153 RESID 70 (D): CA 52.500 52.500 52.599 -0.099 RESID 70 (D): CB 42.600 42.600 42.596 0.004 RESID 70 (D): H 8.140 8.140 8.032 0.108 RESID 71 (Y): N 118.900 118.900 124.135 -5.235 RESID 71 (Y): HA 5.210 5.210 5.239 -0.029 RESID 71 (Y): CA 56.300 56.300 56.865 -0.565 RESID 71 (Y): CB 42.200 42.200 42.647 -0.447 RESID 71 (Y): H 8.450 8.450 8.427 0.023 RESID 72 (C): N 119.800 119.800 123.221 -3.421 RESID 72 (C): HA 4.900 4.900 4.516 0.384 RESID 72 (C): CA 53.400 53.400 59.409 -6.009 RESID 72 (C): CB 37.200 37.200 29.234 7.966 RESID 72 (C): H 9.330 9.330 8.881 0.449 RESID 73 (T): N 112.700 112.700 115.901 -3.201 RESID 73 (T): HA 4.440 4.440 4.416 0.024 RESID 73 (T): CA 62.300 62.300 60.847 1.453 RESID 73 (T): CB 71.300 71.300 68.466 2.834 RESID 73 (T): H 9.980 9.980 8.674 1.306 RESID 74 (G): N 111.500 111.500 112.056 -0.556 RESID 74 (G): CA 45.300 45.300 46.610 -1.310 RESID 74 (G): H 8.530 8.530 7.938 0.592 RESID 75 (K): N 115.800 115.800 115.961 -0.161 RESID 75 (K): HA 4.090 4.090 4.563 -0.473 RESID 75 (K): CA 55.100 55.100 55.538 -0.438 RESID 75 (K): CB 34.200 34.200 33.956 0.244 RESID 75 (K): H 7.880 7.880 7.391 0.489 RESID 76 (S): N 111.000 111.000 112.952 -1.952 RESID 76 (S): HA 4.200 4.200 3.656 0.544 RESID 76 (S): CA 61.300 61.300 56.124 5.176 RESID 76 (S): CB 64.300 64.300 64.741 -0.441 RESID 76 (S): H 6.510 6.510 6.729 -0.219 RESID 77 (S): N 117.300 117.300 113.294 4.006 RESID 77 (S): HA 4.210 4.210 4.524 -0.314 RESID 77 (S): CA 59.800 59.800 59.139 0.661 RESID 77 (S): CB 64.400 64.400 63.533 0.867 RESID 77 (S): H 9.070 9.070 8.260 0.810 RESID 78 (D): N 122.100 122.100 122.656 -0.556 RESID 78 (D): HA 4.950 4.950 4.821 0.129 RESID 78 (D): CA 52.400 52.400 54.267 -1.867 RESID 78 (D): CB 40.800 40.800 44.618 -3.818 RESID 78 (D): H 8.340 8.340 7.355 0.985 RESID 79 (C): N 122.300 122.300 121.520 0.780 RESID 79 (C): HA 5.320 5.320 4.808 0.512 RESID 79 (C): CA 52.000 52.000 55.722 -3.723 RESID 79 (C): CB 39.300 39.300 28.581 10.719 RESID 79 (C): H 9.010 9.010 8.720 0.290 RESID 80 (P): HA 4.420 4.420 4.525 -0.105 RESID 80 (P): CA 63.500 63.500 63.133 0.367 RESID 80 (P): CB 32.400 32.400 32.167 0.233 RESID 81 (W): N 120.500 120.500 121.240 -0.740 RESID 81 (W): HA 4.550 4.550 4.586 -0.036 RESID 81 (W): CA 56.400 56.400 53.817 2.583 RESID 81 (W): CB 29.500 29.500 28.404 1.096 RESID 81 (W): H 8.400 8.400 8.337 0.063 RESID 82 (N): N 120.400 120.400 117.124 3.276 RESID 82 (N): HA 4.750 4.750 4.327 0.423 RESID 82 (N): CA 53.100 53.100 54.249 -1.149 RESID 82 (N): CB 39.000 39.000 36.832 2.168 RESID 82 (N): H 8.040 8.040 8.315 -0.275 N HA C CA CB H RESID 3 (P): ----- -0.317 ----- 0.563 -0.126 ----- RESID 4 (V): 0.881 -0.187 ----- 3.061 -1.294 0.495 RESID 5 (C): 5.357 0.002 ----- -6.223 ----- 0.569 RESID 6 (G): 2.150 ----- ----- ----- ----- 0.745 RESID 7 (N): 2.606 -0.050 ----- ----- ----- -0.304 RESID 8 (K): -3.804 -0.618 ----- -1.122 1.770 -0.105 RESID 9 (I): 3.198 -0.033 ----- 0.771 ----- 0.127 RESID 10 (L): 8.065 0.151 ----- 0.281 ----- 0.411 RESID 11 (E): 11.266 0.177 ----- ----- -2.846 0.163 RESID 12 (Q): -0.759 -0.129 ----- 2.171 2.588 0.373 RESID 13 (G): 1.983 ----- ----- ----- ----- 0.188 RESID 14 (E): 2.794 0.376 ----- ----- -0.578 -0.003 RESID 15 (D): 3.613 0.289 ----- ----- ----- 0.001 RESID 16 (C): -1.038 -0.146 ----- -3.895 ----- -0.387 RESID 17 (D): -3.670 0.056 ----- 0.436 ----- -0.067 RESID 18 (C): 0.493 0.544 ----- -4.021 17.197 0.402 RESID 19 (G): -4.038 ----- ----- ----- ----- -0.291 RESID 20 (S): 2.946 0.007 ----- ----- -2.494 0.932 RESID 21 (P): ----- -0.168 ----- -2.052 ----- ----- RESID 22 (A): -1.255 -0.151 ----- 0.485 -0.598 0.107 RESID 23 (N): -2.651 0.005 ----- 0.390 0.936 -0.001 RESID 24 (C): -0.927 0.354 ----- ----- 17.416 -0.408 RESID 25 (Q): 1.956 0.364 ----- -0.301 2.482 0.824 RESID 26 (D): -1.727 0.050 ----- ----- -0.661 -0.411 RESID 27 (R): 1.464 0.057 ----- -0.308 -0.512 0.588 RESID 28 (C): -1.280 0.317 ----- -6.019 ----- -0.551 RESID 29 (C): -0.768 0.231 ----- ----- ----- 0.424 RESID 30 (N): 5.027 -0.365 ----- ----- -3.314 0.964 RESID 31 (A): 2.332 0.157 ----- 0.247 1.058 -0.174 RESID 32 (A): -6.791 0.062 ----- -0.814 0.755 0.034 RESID 33 (T): -6.408 0.080 ----- -1.368 0.443 -0.084 RESID 34 (C): -4.689 -0.294 ----- ----- ----- 0.820 RESID 35 (K): -0.874 -0.110 ----- 0.433 ----- -0.427 RESID 36 (L): -3.936 ----- ----- ----- ----- -0.086 RESID 37 (T): -2.409 -0.333 ----- -0.185 ----- 0.130 RESID 38 (P): ----- 0.124 ----- 0.465 ----- ----- RESID 39 (G): 1.444 ----- ----- 0.439 ----- 0.409 RESID 40 (S): 0.825 -0.427 ----- 2.269 -2.000 0.334 RESID 41 (Q): 0.379 -0.166 ----- -1.253 -0.417 1.244 RESID 42 (C): -5.720 -0.091 ----- -4.909 ----- 0.344 RESID 43 (N): -10.795 0.069 ----- -0.121 ----- -0.124 RESID 44 (Y): -0.434 0.391 ----- -1.959 1.645 0.206 RESID 45 (G): -4.535 ----- ----- -0.698 ----- 0.122 RESID 46 (E): 0.977 0.228 ----- -0.742 -0.561 0.645 RESID 47 (C): -4.588 0.433 ----- -2.957 15.092 1.057 RESID 48 (C): 3.749 0.689 ----- -5.598 18.878 0.332 RESID 49 (D): 6.290 0.317 ----- -1.146 -0.270 1.527 RESID 50 (Q): 2.806 -0.047 ----- -0.273 -0.444 0.378 RESID 51 (C): -8.115 0.301 ----- ----- 17.701 0.197 RESID 52 (R): 3.367 0.285 ----- 0.764 -0.981 0.571 RESID 53 (F): -1.766 0.510 ----- -1.683 -0.753 0.058 RESID 54 (K): -2.312 0.125 ----- 0.868 1.854 -0.257 RESID 55 (K): -5.868 0.093 ----- -0.465 0.234 0.192 RESID 56 (A): -0.615 -0.168 ----- -0.737 -0.120 0.401 RESID 57 (G): -2.302 ----- ----- 0.326 ----- 0.008 RESID 58 (T): -2.647 -0.157 ----- -0.567 0.183 -0.157 RESID 59 (V): 2.851 -0.275 ----- 2.122 -0.334 0.343 RESID 60 (C): -4.242 0.472 ----- -3.894 15.677 0.857 RESID 61 (R): 5.114 -0.240 ----- ----- ----- 0.163 RESID 62 (I): 9.576 -0.538 ----- -1.072 -2.333 0.029 RESID 63 (A): -2.658 0.091 ----- -2.668 1.579 -0.673 RESID 64 (R): 2.297 -0.080 ----- 0.028 -0.053 -0.401 RESID 65 (G): -0.098 ----- ----- 0.020 ----- 0.159 RESID 66 (D): 0.914 0.003 ----- 0.160 -2.893 1.336 RESID 67 (W): -2.844 -0.246 ----- -0.683 -0.611 0.160 RESID 68 (N): 0.756 -0.163 ----- -0.877 -1.151 -0.463 RESID 69 (D): -0.480 0.157 ----- -3.259 -3.230 -0.324 RESID 70 (D): -0.008 -0.153 ----- -0.099 0.004 0.108 RESID 71 (Y): -5.235 -0.029 ----- -0.565 -0.447 0.023 RESID 72 (C): -3.421 0.384 ----- -6.009 7.966 0.449 RESID 73 (T): -3.201 0.024 ----- 1.453 2.834 1.306 RESID 74 (G): -0.556 ----- ----- -1.310 ----- 0.592 RESID 75 (K): -0.161 -0.473 ----- -0.438 0.244 0.489 RESID 76 (S): -1.952 0.544 ----- 5.176 -0.441 -0.219 RESID 77 (S): 4.006 -0.314 ----- 0.661 0.867 0.810 RESID 78 (D): -0.556 0.129 ----- -1.867 -3.818 0.985 RESID 79 (C): 0.780 0.512 ----- -3.723 10.719 0.290 RESID 80 (P): ----- -0.105 ----- 0.367 0.233 ----- RESID 81 (W): -0.740 -0.036 ----- 2.583 1.096 0.063 RESID 82 (N): 3.276 0.423 ----- -1.149 2.168 -0.275 DATA CS_STAT_INFO N RMS: 3.877 ppm Count: 76 Average Difference: 0.228 +/- 3.896 ppm DATA CS_STAT_INFO HA RMS: 0.337 ppm Count: 88 Average Difference: -0.097 +/- 0.325 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.308 ppm Count: 65 Average Difference: 0.774 +/- 2.191 ppm DATA CS_STAT_INFO CB RMS: 6.144 ppm Count: 54 Average Difference: -2.043 +/- 5.849 ppm DATA CS_STAT_INFO HN RMS: 0.530 ppm Count: 76 Average Difference: -0.241 +/- 0.476 ppm ############################################################################ For conformer 25: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.820 4.820 4.687 0.133 RESID 2 (P): CA 61.900 61.900 61.913 -0.013 RESID 3 (P): HA 4.110 4.110 4.445 -0.335 RESID 3 (P): CA 63.200 63.200 62.434 0.765 RESID 3 (P): CB 30.800 30.800 31.287 -0.487 RESID 4 (V): N 121.900 121.900 120.511 1.389 RESID 4 (V): HA 4.180 4.180 4.617 -0.437 RESID 4 (V): CA 62.700 62.700 59.832 2.868 RESID 4 (V): CB 31.800 31.800 32.363 -0.563 RESID 4 (V): H 8.200 8.200 7.680 0.520 RESID 5 (C): N 133.000 133.000 127.822 5.178 RESID 5 (C): HA 5.000 5.000 4.493 0.507 RESID 5 (C): CA 53.100 53.100 59.629 -6.529 RESID 5 (C): H 9.470 9.470 9.436 0.034 RESID 6 (G): N 121.200 121.200 118.624 2.576 RESID 6 (G): H 9.580 9.580 9.179 0.401 RESID 7 (N): N 120.500 120.500 117.654 2.846 RESID 7 (N): HA 4.730 4.730 4.790 -0.060 RESID 7 (N): H 8.270 8.270 8.255 0.015 RESID 8 (K): N 113.600 113.600 117.346 -3.746 RESID 8 (K): HA 3.380 3.380 4.053 -0.673 RESID 8 (K): CA 56.800 56.800 57.904 -1.104 RESID 8 (K): CB 33.000 33.000 31.359 1.641 RESID 8 (K): H 8.800 8.800 8.185 0.615 RESID 9 (I): N 119.200 119.200 119.483 -0.283 RESID 9 (I): HA 4.240 4.240 4.269 -0.029 RESID 9 (I): CA 59.700 59.700 58.269 1.431 RESID 9 (I): H 7.500 7.500 7.693 -0.193 RESID 10 (L): N 135.300 135.300 130.024 5.276 RESID 10 (L): HA 4.510 4.510 4.496 0.014 RESID 10 (L): CA 55.700 55.700 54.975 0.725 RESID 10 (L): H 9.270 9.270 8.716 0.554 RESID 11 (E): N 131.700 131.700 119.246 12.454 RESID 11 (E): HA 4.610 4.610 4.585 0.025 RESID 11 (E): CB 29.100 29.100 31.531 -2.431 RESID 11 (E): H 9.070 9.070 7.958 1.112 RESID 12 (Q): N 120.500 120.500 122.289 -1.789 RESID 12 (Q): HA 4.060 4.060 4.127 -0.067 RESID 12 (Q): CA 57.800 57.800 56.083 1.717 RESID 12 (Q): CB 29.700 29.700 26.863 2.837 RESID 12 (Q): H 8.420 8.420 8.216 0.204 RESID 13 (G): N 113.400 113.400 109.961 3.439 RESID 13 (G): H 8.840 8.840 8.863 -0.023 RESID 14 (E): N 119.900 119.900 118.668 1.232 RESID 14 (E): HA 4.640 4.640 4.451 0.189 RESID 14 (E): CB 29.800 29.800 30.619 -0.819 RESID 14 (E): H 8.180 8.180 8.153 0.027 RESID 15 (D): N 119.300 119.300 114.998 4.302 RESID 15 (D): HA 4.790 4.790 4.566 0.224 RESID 15 (D): H 8.790 8.790 8.765 0.025 RESID 16 (C): N 114.200 114.200 117.298 -3.098 RESID 16 (C): HA 4.400 4.400 4.592 -0.192 RESID 16 (C): CA 53.900 53.900 58.667 -4.767 RESID 16 (C): H 7.780 7.780 7.914 -0.134 RESID 17 (D): N 116.500 116.500 120.644 -4.144 RESID 17 (D): HA 4.610 4.610 5.011 -0.401 RESID 17 (D): CA 55.300 55.300 52.738 2.562 RESID 17 (D): H 8.240 8.240 8.022 0.218 RESID 18 (C): N 121.400 121.400 120.697 0.703 RESID 18 (C): HA 5.180 5.180 4.717 0.463 RESID 18 (C): CA 54.500 54.500 58.752 -4.252 RESID 18 (C): CB 47.900 47.900 29.966 17.934 RESID 18 (C): H 9.110 9.110 8.649 0.461 RESID 19 (G): N 109.200 109.200 112.233 -3.033 RESID 19 (G): H 8.350 8.350 8.722 -0.372 RESID 20 (S): N 117.000 117.000 114.060 2.940 RESID 20 (S): HA 4.790 4.790 4.811 -0.021 RESID 20 (S): CB 62.800 62.800 64.408 -1.608 RESID 20 (S): H 8.630 8.630 7.749 0.881 RESID 21 (P): HA 4.120 4.120 4.301 -0.181 RESID 21 (P): CA 63.100 63.100 65.035 -1.935 RESID 22 (A): N 116.400 116.400 118.691 -2.291 RESID 22 (A): HA 4.190 4.190 4.330 -0.140 RESID 22 (A): CA 54.100 54.100 53.542 0.558 RESID 22 (A): CB 18.700 18.700 19.424 -0.723 RESID 22 (A): H 8.020 8.020 7.881 0.139 RESID 23 (N): N 113.600 113.600 116.662 -3.062 RESID 23 (N): HA 4.880 4.880 4.855 0.025 RESID 23 (N): CA 53.000 53.000 52.579 0.421 RESID 23 (N): CB 40.500 40.500 39.396 1.104 RESID 23 (N): H 7.620 7.620 7.922 -0.302 RESID 24 (C): N 121.000 121.000 121.697 -0.697 RESID 24 (C): HA 4.770 4.770 4.338 0.432 RESID 24 (C): CB 42.600 42.600 25.344 17.256 RESID 24 (C): H 7.790 7.790 7.948 -0.158 RESID 25 (Q): N 129.500 129.500 127.154 2.346 RESID 25 (Q): HA 4.610 4.610 4.309 0.301 RESID 25 (Q): CA 55.400 55.400 55.466 -0.066 RESID 25 (Q): CB 29.700 29.700 27.391 2.309 RESID 25 (Q): H 9.270 9.270 8.411 0.859 RESID 26 (D): N 119.600 119.600 121.685 -2.085 RESID 26 (D): HA 4.890 4.890 4.794 0.096 RESID 26 (D): CB 42.700 42.700 42.690 0.010 RESID 26 (D): H 7.670 7.670 7.766 -0.096 RESID 27 (R): N 125.100 125.100 121.932 3.168 RESID 27 (R): HA 4.230 4.230 4.099 0.131 RESID 27 (R): CA 57.600 57.600 58.665 -1.065 RESID 27 (R): CB 29.700 29.700 29.742 -0.042 RESID 27 (R): H 9.050 9.050 8.625 0.425 RESID 28 (C): N 115.300 115.300 114.906 0.394 RESID 28 (C): HA 4.740 4.740 4.573 0.167 RESID 28 (C): CA 52.600 52.600 59.095 -6.495 RESID 28 (C): H 7.880 7.880 7.974 -0.094 RESID 29 (C): N 118.400 118.400 118.505 -0.105 RESID 29 (C): HA 4.790 4.790 4.639 0.151 RESID 29 (C): H 7.650 7.650 7.738 -0.088 RESID 30 (N): N 127.300 127.300 122.092 5.208 RESID 30 (N): HA 4.690 4.690 5.029 -0.339 RESID 30 (N): CB 37.600 37.600 41.979 -4.379 RESID 30 (N): H 9.040 9.040 8.015 1.025 RESID 31 (A): N 128.800 128.800 129.608 -0.808 RESID 31 (A): HA 4.310 4.310 4.658 -0.348 RESID 31 (A): CA 54.200 54.200 54.281 -0.081 RESID 31 (A): CB 19.700 19.700 18.872 0.828 RESID 31 (A): H 8.510 8.510 8.682 -0.172 RESID 32 (A): N 113.300 113.300 120.442 -7.142 RESID 32 (A): HA 4.220 4.220 4.067 0.153 RESID 32 (A): CA 53.700 53.700 54.494 -0.794 RESID 32 (A): CB 19.300 19.300 18.999 0.301 RESID 32 (A): H 8.150 8.150 8.141 0.009 RESID 33 (T): N 104.100 104.100 109.715 -5.615 RESID 33 (T): HA 4.540 4.540 4.448 0.092 RESID 33 (T): CA 60.500 60.500 61.430 -0.930 RESID 33 (T): CB 70.900 70.900 70.112 0.788 RESID 33 (T): H 7.420 7.420 7.285 0.135 RESID 34 (C): N 115.600 115.600 120.952 -5.352 RESID 34 (C): HA 3.960 3.960 4.234 -0.274 RESID 34 (C): H 8.990 8.990 8.179 0.811 RESID 35 (K): N 115.000 115.000 116.401 -1.401 RESID 35 (K): HA 4.850 4.850 4.699 0.151 RESID 35 (K): CA 55.100 55.100 55.292 -0.192 RESID 35 (K): H 7.310 7.310 7.681 -0.371 RESID 36 (L): N 119.000 119.000 123.143 -4.143 RESID 36 (L): H 8.630 8.630 8.768 -0.138 RESID 37 (T): N 113.100 113.100 116.321 -3.221 RESID 37 (T): HA 4.250 4.250 4.657 -0.407 RESID 37 (T): CA 59.700 59.700 58.977 0.723 RESID 37 (T): H 8.120 8.120 8.342 -0.222 RESID 38 (P): HA 4.380 4.380 4.247 0.133 RESID 38 (P): CA 64.700 64.700 64.737 -0.037 RESID 39 (G): N 113.100 113.100 113.337 -0.237 RESID 39 (G): CA 45.100 45.100 44.795 0.305 RESID 39 (G): H 8.820 8.820 8.540 0.280 RESID 40 (S): N 117.600 117.600 116.338 1.262 RESID 40 (S): HA 4.520 4.520 5.001 -0.481 RESID 40 (S): CA 59.000 59.000 57.259 1.741 RESID 40 (S): CB 63.700 63.700 65.416 -1.716 RESID 40 (S): H 8.200 8.200 7.930 0.270 RESID 41 (Q): N 120.700 120.700 122.196 -1.496 RESID 41 (Q): HA 4.070 4.070 4.325 -0.255 RESID 41 (Q): CA 55.100 55.100 55.959 -0.859 RESID 41 (Q): CB 30.100 30.100 32.007 -1.907 RESID 41 (Q): H 9.150 9.150 8.346 0.804 RESID 42 (C): N 113.300 113.300 114.376 -1.076 RESID 42 (C): HA 4.530 4.530 4.330 0.200 RESID 42 (C): CA 53.600 53.600 56.129 -2.529 RESID 42 (C): H 7.630 7.630 7.264 0.366 RESID 43 (N): N 115.000 115.000 118.245 -3.245 RESID 43 (N): HA 4.880 4.880 4.665 0.215 RESID 43 (N): CA 53.000 53.000 54.095 -1.095 RESID 43 (N): H 8.840 8.840 9.026 -0.186 RESID 44 (Y): N 117.400 117.400 119.455 -2.055 RESID 44 (Y): HA 4.920 4.920 4.885 0.035 RESID 44 (Y): CA 56.100 56.100 57.105 -1.004 RESID 44 (Y): CB 41.000 41.000 39.885 1.115 RESID 44 (Y): H 7.780 7.780 7.803 -0.023 RESID 45 (G): N 109.700 109.700 114.143 -4.443 RESID 45 (G): CA 44.300 44.300 44.973 -0.673 RESID 45 (G): H 8.130 8.130 7.740 0.390 RESID 46 (E): N 120.800 120.800 119.796 1.004 RESID 46 (E): HA 4.300 4.300 4.081 0.219 RESID 46 (E): CA 58.500 58.500 59.158 -0.658 RESID 46 (E): CB 29.300 29.300 29.904 -0.604 RESID 46 (E): H 9.240 9.240 8.500 0.740 RESID 47 (C): N 112.400 112.400 117.190 -4.790 RESID 47 (C): HA 4.860 4.860 4.410 0.450 RESID 47 (C): CA 57.100 57.100 60.506 -3.406 RESID 47 (C): CB 41.200 41.200 26.130 15.070 RESID 47 (C): H 8.540 8.540 7.432 1.108 RESID 48 (C): N 123.200 123.200 120.560 2.640 RESID 48 (C): HA 5.170 5.170 4.348 0.822 RESID 48 (C): CA 54.700 54.700 60.112 -5.412 RESID 48 (C): CB 45.700 45.700 26.741 18.959 RESID 48 (C): H 7.850 7.850 7.961 -0.111 RESID 49 (D): N 127.700 127.700 127.594 0.106 RESID 49 (D): HA 4.930 4.930 4.766 0.164 RESID 49 (D): CA 53.500 53.500 54.376 -0.876 RESID 49 (D): CB 42.400 42.400 42.682 -0.282 RESID 49 (D): H 9.700 9.700 8.253 1.447 RESID 50 (Q): N 126.800 126.800 125.048 1.752 RESID 50 (Q): HA 3.950 3.950 3.973 -0.023 RESID 50 (Q): CA 56.800 56.800 56.926 -0.126 RESID 50 (Q): CB 26.500 26.500 27.407 -0.907 RESID 50 (Q): H 9.500 9.500 8.932 0.568 RESID 51 (C): N 105.800 105.800 114.479 -8.679 RESID 51 (C): HA 4.640 4.640 4.207 0.433 RESID 51 (C): CB 43.200 43.200 25.555 17.645 RESID 51 (C): H 8.660 8.660 8.418 0.242 RESID 52 (R): N 121.000 121.000 117.881 3.119 RESID 52 (R): HA 4.680 4.680 4.441 0.239 RESID 52 (R): CA 55.300 55.300 53.729 1.571 RESID 52 (R): CB 33.100 33.100 33.281 -0.181 RESID 52 (R): H 7.980 7.980 7.270 0.710 RESID 53 (F): N 120.300 120.300 122.550 -2.250 RESID 53 (F): HA 5.040 5.040 4.463 0.577 RESID 53 (F): CA 56.100 56.100 58.104 -2.004 RESID 53 (F): CB 38.200 38.200 39.026 -0.826 RESID 53 (F): H 8.400 8.400 8.461 -0.061 RESID 54 (K): N 123.300 123.300 124.705 -1.405 RESID 54 (K): HA 4.260 4.260 4.175 0.086 RESID 54 (K): CA 57.500 57.500 56.435 1.065 RESID 54 (K): CB 34.200 34.200 32.641 1.559 RESID 54 (K): H 8.530 8.530 8.874 -0.344 RESID 55 (K): N 119.400 119.400 125.262 -5.862 RESID 55 (K): HA 4.110 4.110 4.029 0.081 RESID 55 (K): CA 56.500 56.500 56.918 -0.418 RESID 55 (K): CB 33.300 33.300 33.193 0.107 RESID 55 (K): H 8.440 8.440 8.542 -0.102 RESID 56 (A): N 126.700 126.700 127.753 -1.053 RESID 56 (A): HA 3.930 3.930 4.003 -0.073 RESID 56 (A): CA 52.900 52.900 53.783 -0.883 RESID 56 (A): CB 18.100 18.100 18.038 0.062 RESID 56 (A): H 8.930 8.930 8.642 0.288 RESID 57 (G): N 109.300 109.300 111.412 -2.112 RESID 57 (G): CA 45.100 45.100 44.862 0.238 RESID 57 (G): H 8.460 8.460 8.430 0.030 RESID 58 (T): N 117.200 117.200 120.038 -2.838 RESID 58 (T): HA 4.260 4.260 4.441 -0.181 RESID 58 (T): CA 63.300 63.300 62.810 0.490 RESID 58 (T): CB 69.600 69.600 68.585 1.015 RESID 58 (T): H 7.660 7.660 7.770 -0.110 RESID 59 (V): N 130.400 130.400 127.027 3.373 RESID 59 (V): HA 3.900 3.900 3.652 0.248 RESID 59 (V): CA 64.400 64.400 62.752 1.648 RESID 59 (V): CB 31.900 31.900 31.886 0.014 RESID 59 (V): H 9.190 9.190 8.636 0.554 RESID 60 (C): N 121.800 121.800 126.783 -4.983 RESID 60 (C): HA 5.050 5.050 4.583 0.467 RESID 60 (C): CA 54.400 54.400 58.583 -4.183 RESID 60 (C): CB 43.000 43.000 27.484 15.516 RESID 60 (C): H 9.130 9.130 8.300 0.830 RESID 61 (R): N 124.100 124.100 118.157 5.943 RESID 61 (R): HA 4.360 4.360 4.708 -0.348 RESID 61 (R): H 7.580 7.580 7.408 0.172 RESID 62 (I): N 126.200 126.200 116.149 10.051 RESID 62 (I): HA 4.090 4.090 4.684 -0.594 RESID 62 (I): CA 60.300 60.300 60.149 0.151 RESID 62 (I): CB 38.700 38.700 40.361 -1.661 RESID 62 (I): H 8.490 8.490 8.431 0.059 RESID 63 (A): N 129.400 129.400 131.274 -1.874 RESID 63 (A): HA 4.310 4.310 4.323 -0.013 RESID 63 (A): CA 51.900 51.900 55.248 -3.348 RESID 63 (A): CB 20.600 20.600 19.419 1.181 RESID 63 (A): H 8.100 8.100 9.177 -1.077 RESID 64 (R): N 120.500 120.500 117.313 3.187 RESID 64 (R): HA 4.290 4.290 4.392 -0.102 RESID 64 (R): CA 56.200 56.200 56.262 -0.062 RESID 64 (R): CB 30.500 30.500 30.356 0.144 RESID 64 (R): H 8.140 8.140 8.607 -0.467 RESID 65 (G): N 110.500 110.500 109.682 0.818 RESID 65 (G): CA 45.100 45.100 45.244 -0.144 RESID 65 (G): H 8.040 8.040 7.909 0.131 RESID 66 (D): N 120.700 120.700 121.171 -0.471 RESID 66 (D): HA 4.610 4.610 4.819 -0.209 RESID 66 (D): CA 53.300 53.300 53.673 -0.373 RESID 66 (D): CB 37.600 37.600 40.625 -3.025 RESID 66 (D): H 8.380 8.380 6.829 1.551 RESID 67 (W): N 120.100 120.100 123.973 -3.873 RESID 67 (W): HA 4.760 4.760 4.999 -0.239 RESID 67 (W): CA 57.200 57.200 58.194 -0.994 RESID 67 (W): CB 29.100 29.100 29.525 -0.425 RESID 67 (W): H 7.950 7.950 7.853 0.097 RESID 68 (N): N 118.400 118.400 118.035 0.365 RESID 68 (N): HA 4.790 4.790 4.972 -0.182 RESID 68 (N): CA 52.800 52.800 53.515 -0.715 RESID 68 (N): CB 39.300 39.300 40.571 -1.271 RESID 68 (N): H 8.180 8.180 8.667 -0.487 RESID 69 (D): N 118.500 118.500 118.796 -0.296 RESID 69 (D): HA 4.620 4.620 4.477 0.143 RESID 69 (D): CA 53.200 53.200 56.150 -2.950 RESID 69 (D): CB 38.000 38.000 41.211 -3.211 RESID 69 (D): H 8.130 8.130 8.617 -0.487 RESID 70 (D): N 120.500 120.500 121.102 -0.602 RESID 70 (D): HA 5.100 5.100 4.838 0.262 RESID 70 (D): CA 52.500 52.500 54.104 -1.604 RESID 70 (D): CB 42.600 42.600 41.854 0.746 RESID 70 (D): H 8.140 8.140 8.196 -0.056 RESID 71 (Y): N 118.900 118.900 124.058 -5.158 RESID 71 (Y): HA 5.210 5.210 4.880 0.330 RESID 71 (Y): CA 56.300 56.300 57.176 -0.876 RESID 71 (Y): CB 42.200 42.200 42.928 -0.728 RESID 71 (Y): H 8.450 8.450 8.307 0.143 RESID 72 (C): N 119.800 119.800 121.446 -1.646 RESID 72 (C): HA 4.900 4.900 4.508 0.392 RESID 72 (C): CA 53.400 53.400 59.062 -5.662 RESID 72 (C): CB 37.200 37.200 28.837 8.363 RESID 72 (C): H 9.330 9.330 8.464 0.866 RESID 73 (T): N 112.700 112.700 114.591 -1.891 RESID 73 (T): HA 4.440 4.440 4.426 0.014 RESID 73 (T): CA 62.300 62.300 60.474 1.826 RESID 73 (T): CB 71.300 71.300 69.340 1.960 RESID 73 (T): H 9.980 9.980 8.685 1.294 RESID 74 (G): N 111.500 111.500 110.006 1.494 RESID 74 (G): CA 45.300 45.300 46.635 -1.335 RESID 74 (G): H 8.530 8.530 7.668 0.862 RESID 75 (K): N 115.800 115.800 117.314 -1.514 RESID 75 (K): HA 4.090 4.090 4.605 -0.515 RESID 75 (K): CA 55.100 55.100 55.887 -0.787 RESID 75 (K): CB 34.200 34.200 35.248 -1.048 RESID 75 (K): H 7.880 7.880 7.489 0.391 RESID 76 (S): N 111.000 111.000 113.441 -2.441 RESID 76 (S): HA 4.200 4.200 3.841 0.359 RESID 76 (S): CA 61.300 61.300 56.281 5.019 RESID 76 (S): CB 64.300 64.300 64.975 -0.674 RESID 76 (S): H 6.510 6.510 7.090 -0.580 RESID 77 (S): N 117.300 117.300 115.684 1.616 RESID 77 (S): HA 4.210 4.210 4.361 -0.151 RESID 77 (S): CA 59.800 59.800 58.813 0.987 RESID 77 (S): CB 64.400 64.400 63.608 0.792 RESID 77 (S): H 9.070 9.070 8.327 0.743 RESID 78 (D): N 122.100 122.100 121.218 0.882 RESID 78 (D): HA 4.950 4.950 4.615 0.335 RESID 78 (D): CA 52.400 52.400 53.329 -0.929 RESID 78 (D): CB 40.800 40.800 43.072 -2.272 RESID 78 (D): H 8.340 8.340 7.537 0.803 RESID 79 (C): N 122.300 122.300 123.859 -1.559 RESID 79 (C): HA 5.320 5.320 4.598 0.722 RESID 79 (C): CA 52.000 52.000 55.722 -3.722 RESID 79 (C): CB 39.300 39.300 26.553 12.747 RESID 79 (C): H 9.010 9.010 8.424 0.586 RESID 80 (P): HA 4.420 4.420 4.090 0.330 RESID 80 (P): CA 63.500 63.500 62.844 0.656 RESID 80 (P): CB 32.400 32.400 32.476 -0.076 RESID 81 (W): N 120.500 120.500 122.262 -1.762 RESID 81 (W): HA 4.550 4.550 4.184 0.366 RESID 81 (W): CA 56.400 56.400 58.646 -2.246 RESID 81 (W): CB 29.500 29.500 28.536 0.964 RESID 81 (W): H 8.400 8.400 7.571 0.829 RESID 82 (N): N 120.400 120.400 114.245 6.155 RESID 82 (N): HA 4.750 4.750 4.503 0.247 RESID 82 (N): CA 53.100 53.100 53.741 -0.641 RESID 82 (N): CB 39.000 39.000 37.465 1.535 RESID 82 (N): H 8.040 8.040 8.328 -0.288 N HA C CA CB H RESID 3 (P): ----- -0.335 ----- 0.765 -0.487 ----- RESID 4 (V): 1.389 -0.437 ----- 2.868 -0.563 0.520 RESID 5 (C): 5.178 0.507 ----- -6.529 ----- 0.034 RESID 6 (G): 2.576 ----- ----- ----- ----- 0.401 RESID 7 (N): 2.846 -0.060 ----- ----- ----- 0.015 RESID 8 (K): -3.746 -0.673 ----- -1.104 1.641 0.615 RESID 9 (I): -0.283 -0.029 ----- 1.431 ----- -0.193 RESID 10 (L): 5.276 0.014 ----- 0.725 ----- 0.554 RESID 11 (E): 12.454 0.025 ----- ----- -2.431 1.112 RESID 12 (Q): -1.789 -0.067 ----- 1.717 2.837 0.204 RESID 13 (G): 3.439 ----- ----- ----- ----- -0.023 RESID 14 (E): 1.232 0.189 ----- ----- -0.819 0.027 RESID 15 (D): 4.302 0.224 ----- ----- ----- 0.025 RESID 16 (C): -3.098 -0.192 ----- -4.767 ----- -0.134 RESID 17 (D): -4.144 -0.401 ----- 2.562 ----- 0.218 RESID 18 (C): 0.703 0.463 ----- -4.252 17.934 0.461 RESID 19 (G): -3.033 ----- ----- ----- ----- -0.372 RESID 20 (S): 2.940 -0.021 ----- ----- -1.608 0.881 RESID 21 (P): ----- -0.181 ----- -1.935 ----- ----- RESID 22 (A): -2.291 -0.140 ----- 0.558 -0.723 0.139 RESID 23 (N): -3.062 0.025 ----- 0.421 1.104 -0.302 RESID 24 (C): -0.697 0.432 ----- ----- 17.256 -0.158 RESID 25 (Q): 2.346 0.301 ----- -0.066 2.309 0.859 RESID 26 (D): -2.085 0.096 ----- ----- 0.010 -0.096 RESID 27 (R): 3.168 0.131 ----- -1.065 -0.042 0.425 RESID 28 (C): 0.394 0.167 ----- -6.495 ----- -0.094 RESID 29 (C): -0.105 0.151 ----- ----- ----- -0.088 RESID 30 (N): 5.208 -0.339 ----- ----- -4.379 1.025 RESID 31 (A): -0.808 -0.348 ----- -0.081 0.828 -0.172 RESID 32 (A): -7.142 0.153 ----- -0.794 0.301 0.009 RESID 33 (T): -5.615 0.092 ----- -0.930 0.788 0.135 RESID 34 (C): -5.352 -0.274 ----- ----- ----- 0.811 RESID 35 (K): -1.401 0.151 ----- -0.192 ----- -0.371 RESID 36 (L): -4.143 ----- ----- ----- ----- -0.138 RESID 37 (T): -3.221 -0.407 ----- 0.723 ----- -0.222 RESID 38 (P): ----- 0.133 ----- -0.037 ----- ----- RESID 39 (G): -0.237 ----- ----- 0.305 ----- 0.280 RESID 40 (S): 1.262 -0.481 ----- 1.741 -1.716 0.270 RESID 41 (Q): -1.496 -0.255 ----- -0.859 -1.907 0.804 RESID 42 (C): -1.076 0.200 ----- -2.529 ----- 0.366 RESID 43 (N): -3.245 0.215 ----- -1.095 ----- -0.186 RESID 44 (Y): -2.055 0.035 ----- -1.004 1.115 -0.023 RESID 45 (G): -4.443 ----- ----- -0.673 ----- 0.390 RESID 46 (E): 1.004 0.219 ----- -0.658 -0.604 0.740 RESID 47 (C): -4.790 0.450 ----- -3.406 15.070 1.108 RESID 48 (C): 2.640 0.822 ----- -5.412 18.959 -0.111 RESID 49 (D): 0.106 0.164 ----- -0.876 -0.282 1.447 RESID 50 (Q): 1.752 -0.023 ----- -0.126 -0.907 0.568 RESID 51 (C): -8.679 0.433 ----- ----- 17.645 0.242 RESID 52 (R): 3.119 0.239 ----- 1.571 -0.181 0.710 RESID 53 (F): -2.250 0.577 ----- -2.004 -0.826 -0.061 RESID 54 (K): -1.405 0.086 ----- 1.065 1.559 -0.344 RESID 55 (K): -5.862 0.081 ----- -0.418 0.107 -0.102 RESID 56 (A): -1.053 -0.073 ----- -0.883 0.062 0.288 RESID 57 (G): -2.112 ----- ----- 0.238 ----- 0.030 RESID 58 (T): -2.838 -0.181 ----- 0.490 1.015 -0.110 RESID 59 (V): 3.373 0.248 ----- 1.648 0.014 0.554 RESID 60 (C): -4.983 0.467 ----- -4.183 15.516 0.830 RESID 61 (R): 5.943 -0.348 ----- ----- ----- 0.172 RESID 62 (I): 10.051 -0.594 ----- 0.151 -1.661 0.059 RESID 63 (A): -1.874 -0.013 ----- -3.348 1.181 -1.077 RESID 64 (R): 3.187 -0.102 ----- -0.062 0.144 -0.467 RESID 65 (G): 0.818 ----- ----- -0.144 ----- 0.131 RESID 66 (D): -0.471 -0.209 ----- -0.373 -3.025 1.551 RESID 67 (W): -3.873 -0.239 ----- -0.994 -0.425 0.097 RESID 68 (N): 0.365 -0.182 ----- -0.715 -1.271 -0.487 RESID 69 (D): -0.296 0.143 ----- -2.950 -3.211 -0.487 RESID 70 (D): -0.602 0.262 ----- -1.604 0.746 -0.056 RESID 71 (Y): -5.158 0.330 ----- -0.876 -0.728 0.143 RESID 72 (C): -1.646 0.392 ----- -5.662 8.363 0.866 RESID 73 (T): -1.891 0.014 ----- 1.826 1.960 1.294 RESID 74 (G): 1.494 ----- ----- -1.335 ----- 0.862 RESID 75 (K): -1.514 -0.515 ----- -0.787 -1.048 0.391 RESID 76 (S): -2.441 0.359 ----- 5.019 -0.674 -0.580 RESID 77 (S): 1.616 -0.151 ----- 0.987 0.792 0.743 RESID 78 (D): 0.882 0.335 ----- -0.929 -2.272 0.803 RESID 79 (C): -1.559 0.722 ----- -3.722 12.747 0.586 RESID 80 (P): ----- 0.330 ----- 0.656 -0.076 ----- RESID 81 (W): -1.762 0.366 ----- -2.246 0.964 0.829 RESID 82 (N): 6.155 0.247 ----- -0.641 1.535 -0.288 DATA CS_STAT_INFO N RMS: 3.683 ppm Count: 76 Average Difference: 0.321 +/- 3.693 ppm DATA CS_STAT_INFO HA RMS: 0.359 ppm Count: 88 Average Difference: -0.109 +/- 0.345 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.316 ppm Count: 65 Average Difference: 0.789 +/- 2.195 ppm DATA CS_STAT_INFO CB RMS: 6.226 ppm Count: 54 Average Difference: -2.086 +/- 5.921 ppm DATA CS_STAT_INFO HN RMS: 0.563 ppm Count: 76 Average Difference: -0.248 +/- 0.509 ppm ############################################################################ For conformer 26: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.820 4.820 4.667 0.153 RESID 2 (P): CA 61.900 61.900 62.113 -0.213 RESID 3 (P): HA 4.110 4.110 4.449 -0.339 RESID 3 (P): CA 63.200 63.200 62.846 0.354 RESID 3 (P): CB 30.800 30.800 30.106 0.694 RESID 4 (V): N 121.900 121.900 119.180 2.720 RESID 4 (V): HA 4.180 4.180 4.239 -0.059 RESID 4 (V): CA 62.700 62.700 60.020 2.680 RESID 4 (V): CB 31.800 31.800 35.529 -3.729 RESID 4 (V): H 8.200 8.200 8.113 0.087 RESID 5 (C): N 133.000 133.000 125.280 7.720 RESID 5 (C): HA 5.000 5.000 4.677 0.323 RESID 5 (C): CA 53.100 53.100 59.263 -6.163 RESID 5 (C): H 9.470 9.470 8.586 0.884 RESID 6 (G): N 121.200 121.200 117.067 4.133 RESID 6 (G): H 9.580 9.580 9.084 0.496 RESID 7 (N): N 120.500 120.500 118.446 2.054 RESID 7 (N): HA 4.730 4.730 4.879 -0.149 RESID 7 (N): H 8.270 8.270 7.898 0.372 RESID 8 (K): N 113.600 113.600 115.770 -2.170 RESID 8 (K): HA 3.380 3.380 3.882 -0.502 RESID 8 (K): CA 56.800 56.800 58.456 -1.656 RESID 8 (K): CB 33.000 33.000 31.042 1.958 RESID 8 (K): H 8.800 8.800 7.575 1.225 RESID 9 (I): N 119.200 119.200 119.649 -0.449 RESID 9 (I): HA 4.240 4.240 4.062 0.178 RESID 9 (I): CA 59.700 59.700 60.459 -0.759 RESID 9 (I): H 7.500 7.500 7.621 -0.121 RESID 10 (L): N 135.300 135.300 128.958 6.342 RESID 10 (L): HA 4.510 4.510 4.254 0.256 RESID 10 (L): CA 55.700 55.700 54.352 1.348 RESID 10 (L): H 9.270 9.270 8.743 0.527 RESID 11 (E): N 131.700 131.700 119.340 12.360 RESID 11 (E): HA 4.610 4.610 3.792 0.818 RESID 11 (E): CB 29.100 29.100 29.016 0.084 RESID 11 (E): H 9.070 9.070 8.414 0.656 RESID 12 (Q): N 120.500 120.500 120.221 0.279 RESID 12 (Q): HA 4.060 4.060 3.908 0.152 RESID 12 (Q): CA 57.800 57.800 58.328 -0.528 RESID 12 (Q): CB 29.700 29.700 28.020 1.681 RESID 12 (Q): H 8.420 8.420 8.817 -0.397 RESID 13 (G): N 113.400 113.400 104.890 8.510 RESID 13 (G): H 8.840 8.840 8.245 0.595 RESID 14 (E): N 119.900 119.900 122.120 -2.220 RESID 14 (E): HA 4.640 4.640 4.165 0.475 RESID 14 (E): CB 29.800 29.800 30.064 -0.264 RESID 14 (E): H 8.180 8.180 8.217 -0.037 RESID 15 (D): N 119.300 119.300 115.541 3.759 RESID 15 (D): HA 4.790 4.790 4.515 0.275 RESID 15 (D): H 8.790 8.790 8.180 0.610 RESID 16 (C): N 114.200 114.200 116.107 -1.907 RESID 16 (C): HA 4.400 4.400 4.496 -0.096 RESID 16 (C): CA 53.900 53.900 58.616 -4.716 RESID 16 (C): H 7.780 7.780 7.945 -0.165 RESID 17 (D): N 116.500 116.500 121.575 -5.075 RESID 17 (D): HA 4.610 4.610 4.834 -0.224 RESID 17 (D): CA 55.300 55.300 53.067 2.233 RESID 17 (D): H 8.240 8.240 8.329 -0.089 RESID 18 (C): N 121.400 121.400 117.654 3.746 RESID 18 (C): HA 5.180 5.180 4.792 0.388 RESID 18 (C): CA 54.500 54.500 56.442 -1.942 RESID 18 (C): CB 47.900 47.900 31.556 16.344 RESID 18 (C): H 9.110 9.110 8.328 0.782 RESID 19 (G): N 109.200 109.200 108.487 0.713 RESID 19 (G): H 8.350 8.350 8.833 -0.483 RESID 20 (S): N 117.000 117.000 114.374 2.626 RESID 20 (S): HA 4.790 4.790 4.766 0.024 RESID 20 (S): CB 62.800 62.800 65.300 -2.500 RESID 20 (S): H 8.630 8.630 7.634 0.996 RESID 21 (P): HA 4.120 4.120 4.231 -0.111 RESID 21 (P): CA 63.100 63.100 65.603 -2.502 RESID 22 (A): N 116.400 116.400 116.647 -0.247 RESID 22 (A): HA 4.190 4.190 4.351 -0.161 RESID 22 (A): CA 54.100 54.100 53.591 0.509 RESID 22 (A): CB 18.700 18.700 19.259 -0.559 RESID 22 (A): H 8.020 8.020 7.991 0.029 RESID 23 (N): N 113.600 113.600 116.335 -2.735 RESID 23 (N): HA 4.880 4.880 4.827 0.053 RESID 23 (N): CA 53.000 53.000 52.297 0.703 RESID 23 (N): CB 40.500 40.500 38.953 1.547 RESID 23 (N): H 7.620 7.620 8.010 -0.390 RESID 24 (C): N 121.000 121.000 122.455 -1.455 RESID 24 (C): HA 4.770 4.770 4.288 0.482 RESID 24 (C): CB 42.600 42.600 25.281 17.319 RESID 24 (C): H 7.790 7.790 8.006 -0.216 RESID 25 (Q): N 129.500 129.500 126.623 2.877 RESID 25 (Q): HA 4.610 4.610 4.216 0.394 RESID 25 (Q): CA 55.400 55.400 55.946 -0.546 RESID 25 (Q): CB 29.700 29.700 27.329 2.371 RESID 25 (Q): H 9.270 9.270 8.490 0.780 RESID 26 (D): N 119.600 119.600 120.821 -1.221 RESID 26 (D): HA 4.890 4.890 4.781 0.109 RESID 26 (D): CB 42.700 42.700 42.811 -0.111 RESID 26 (D): H 7.670 7.670 8.161 -0.491 RESID 27 (R): N 125.100 125.100 122.899 2.201 RESID 27 (R): HA 4.230 4.230 4.098 0.132 RESID 27 (R): CA 57.600 57.600 58.539 -0.939 RESID 27 (R): CB 29.700 29.700 30.263 -0.563 RESID 27 (R): H 9.050 9.050 8.622 0.428 RESID 28 (C): N 115.300 115.300 115.799 -0.499 RESID 28 (C): HA 4.740 4.740 4.602 0.138 RESID 28 (C): CA 52.600 52.600 58.110 -5.510 RESID 28 (C): H 7.880 7.880 8.282 -0.402 RESID 29 (C): N 118.400 118.400 118.734 -0.334 RESID 29 (C): HA 4.790 4.790 4.594 0.196 RESID 29 (C): H 7.650 7.650 7.823 -0.173 RESID 30 (N): N 127.300 127.300 122.158 5.142 RESID 30 (N): HA 4.690 4.690 4.989 -0.299 RESID 30 (N): CB 37.600 37.600 41.849 -4.249 RESID 30 (N): H 9.040 9.040 8.321 0.719 RESID 31 (A): N 128.800 128.800 130.113 -1.313 RESID 31 (A): HA 4.310 4.310 4.561 -0.251 RESID 31 (A): CA 54.200 54.200 54.444 -0.244 RESID 31 (A): CB 19.700 19.700 18.939 0.761 RESID 31 (A): H 8.510 8.510 8.312 0.198 RESID 32 (A): N 113.300 113.300 119.498 -6.198 RESID 32 (A): HA 4.220 4.220 3.961 0.259 RESID 32 (A): CA 53.700 53.700 54.653 -0.953 RESID 32 (A): CB 19.300 19.300 18.583 0.717 RESID 32 (A): H 8.150 8.150 8.076 0.074 RESID 33 (T): N 104.100 104.100 109.829 -5.729 RESID 33 (T): HA 4.540 4.540 4.358 0.182 RESID 33 (T): CA 60.500 60.500 61.758 -1.258 RESID 33 (T): CB 70.900 70.900 69.664 1.236 RESID 33 (T): H 7.420 7.420 7.624 -0.204 RESID 34 (C): N 115.600 115.600 118.712 -3.112 RESID 34 (C): HA 3.960 3.960 4.388 -0.428 RESID 34 (C): H 8.990 8.990 8.087 0.903 RESID 35 (K): N 115.000 115.000 115.051 -0.051 RESID 35 (K): HA 4.850 4.850 4.589 0.261 RESID 35 (K): CA 55.100 55.100 53.951 1.149 RESID 35 (K): H 7.310 7.310 7.723 -0.413 RESID 36 (L): N 119.000 119.000 122.105 -3.105 RESID 36 (L): H 8.630 8.630 8.537 0.093 RESID 37 (T): N 113.100 113.100 117.094 -3.994 RESID 37 (T): HA 4.250 4.250 4.436 -0.186 RESID 37 (T): CA 59.700 59.700 59.577 0.123 RESID 37 (T): H 8.120 8.120 8.139 -0.019 RESID 38 (P): HA 4.380 4.380 4.243 0.137 RESID 38 (P): CA 64.700 64.700 64.119 0.581 RESID 39 (G): N 113.100 113.100 112.139 0.961 RESID 39 (G): CA 45.100 45.100 44.620 0.480 RESID 39 (G): H 8.820 8.820 8.470 0.350 RESID 40 (S): N 117.600 117.600 116.975 0.625 RESID 40 (S): HA 4.520 4.520 4.749 -0.229 RESID 40 (S): CA 59.000 59.000 57.682 1.318 RESID 40 (S): CB 63.700 63.700 66.055 -2.355 RESID 40 (S): H 8.200 8.200 7.903 0.297 RESID 41 (Q): N 120.700 120.700 120.483 0.217 RESID 41 (Q): HA 4.070 4.070 4.355 -0.285 RESID 41 (Q): CA 55.100 55.100 56.373 -1.273 RESID 41 (Q): CB 30.100 30.100 31.709 -1.609 RESID 41 (Q): H 9.150 9.150 8.389 0.761 RESID 42 (C): N 113.300 113.300 113.745 -0.445 RESID 42 (C): HA 4.530 4.530 4.228 0.302 RESID 42 (C): CA 53.600 53.600 57.223 -3.623 RESID 42 (C): H 7.630 7.630 7.360 0.270 RESID 43 (N): N 115.000 115.000 116.091 -1.091 RESID 43 (N): HA 4.880 4.880 4.630 0.251 RESID 43 (N): CA 53.000 53.000 53.960 -0.960 RESID 43 (N): H 8.840 8.840 8.750 0.090 RESID 44 (Y): N 117.400 117.400 119.485 -2.085 RESID 44 (Y): HA 4.920 4.920 4.713 0.207 RESID 44 (Y): CA 56.100 56.100 57.120 -1.020 RESID 44 (Y): CB 41.000 41.000 39.902 1.098 RESID 44 (Y): H 7.780 7.780 7.736 0.044 RESID 45 (G): N 109.700 109.700 114.166 -4.466 RESID 45 (G): CA 44.300 44.300 44.805 -0.505 RESID 45 (G): H 8.130 8.130 7.718 0.412 RESID 46 (E): N 120.800 120.800 119.479 1.321 RESID 46 (E): HA 4.300 4.300 4.089 0.211 RESID 46 (E): CA 58.500 58.500 59.091 -0.591 RESID 46 (E): CB 29.300 29.300 29.900 -0.600 RESID 46 (E): H 9.240 9.240 8.567 0.673 RESID 47 (C): N 112.400 112.400 116.731 -4.331 RESID 47 (C): HA 4.860 4.860 4.436 0.424 RESID 47 (C): CA 57.100 57.100 60.270 -3.170 RESID 47 (C): CB 41.200 41.200 26.255 14.945 RESID 47 (C): H 8.540 8.540 7.474 1.066 RESID 48 (C): N 123.200 123.200 121.015 2.185 RESID 48 (C): HA 5.170 5.170 4.392 0.778 RESID 48 (C): CA 54.700 54.700 60.012 -5.312 RESID 48 (C): CB 45.700 45.700 26.785 18.915 RESID 48 (C): H 7.850 7.850 7.454 0.396 RESID 49 (D): N 127.700 127.700 127.279 0.421 RESID 49 (D): HA 4.930 4.930 4.781 0.149 RESID 49 (D): CA 53.500 53.500 54.357 -0.857 RESID 49 (D): CB 42.400 42.400 42.827 -0.426 RESID 49 (D): H 9.700 9.700 8.369 1.331 RESID 50 (Q): N 126.800 126.800 123.300 3.500 RESID 50 (Q): HA 3.950 3.950 3.970 -0.020 RESID 50 (Q): CA 56.800 56.800 56.899 -0.099 RESID 50 (Q): CB 26.500 26.500 27.282 -0.782 RESID 50 (Q): H 9.500 9.500 8.961 0.539 RESID 51 (C): N 105.800 105.800 114.296 -8.496 RESID 51 (C): HA 4.640 4.640 4.190 0.450 RESID 51 (C): CB 43.200 43.200 25.650 17.550 RESID 51 (C): H 8.660 8.660 8.435 0.225 RESID 52 (R): N 121.000 121.000 118.039 2.961 RESID 52 (R): HA 4.680 4.680 4.504 0.176 RESID 52 (R): CA 55.300 55.300 54.213 1.087 RESID 52 (R): CB 33.100 33.100 34.220 -1.120 RESID 52 (R): H 7.980 7.980 7.242 0.738 RESID 53 (F): N 120.300 120.300 122.125 -1.825 RESID 53 (F): HA 5.040 5.040 4.516 0.524 RESID 53 (F): CA 56.100 56.100 58.109 -2.009 RESID 53 (F): CB 38.200 38.200 39.209 -1.009 RESID 53 (F): H 8.400 8.400 8.456 -0.056 RESID 54 (K): N 123.300 123.300 124.865 -1.565 RESID 54 (K): HA 4.260 4.260 4.188 0.072 RESID 54 (K): CA 57.500 57.500 56.424 1.076 RESID 54 (K): CB 34.200 34.200 32.562 1.638 RESID 54 (K): H 8.530 8.530 8.776 -0.246 RESID 55 (K): N 119.400 119.400 125.402 -6.002 RESID 55 (K): HA 4.110 4.110 4.025 0.085 RESID 55 (K): CA 56.500 56.500 56.988 -0.488 RESID 55 (K): CB 33.300 33.300 33.113 0.187 RESID 55 (K): H 8.440 8.440 8.449 -0.009 RESID 56 (A): N 126.700 126.700 127.296 -0.596 RESID 56 (A): HA 3.930 3.930 4.051 -0.121 RESID 56 (A): CA 52.900 52.900 53.688 -0.788 RESID 56 (A): CB 18.100 18.100 18.232 -0.132 RESID 56 (A): H 8.930 8.930 8.538 0.392 RESID 57 (G): N 109.300 109.300 111.989 -2.689 RESID 57 (G): CA 45.100 45.100 44.785 0.315 RESID 57 (G): H 8.460 8.460 8.435 0.025 RESID 58 (T): N 117.200 117.200 119.629 -2.429 RESID 58 (T): HA 4.260 4.260 4.418 -0.158 RESID 58 (T): CA 63.300 63.300 63.447 -0.147 RESID 58 (T): CB 69.600 69.600 69.487 0.113 RESID 58 (T): H 7.660 7.660 7.746 -0.086 RESID 59 (V): N 130.400 130.400 127.411 2.989 RESID 59 (V): HA 3.900 3.900 4.140 -0.240 RESID 59 (V): CA 64.400 64.400 62.311 2.089 RESID 59 (V): CB 31.900 31.900 32.114 -0.214 RESID 59 (V): H 9.190 9.190 8.785 0.405 RESID 60 (C): N 121.800 121.800 126.384 -4.584 RESID 60 (C): HA 5.050 5.050 4.560 0.490 RESID 60 (C): CA 54.400 54.400 58.431 -4.031 RESID 60 (C): CB 43.000 43.000 27.311 15.689 RESID 60 (C): H 9.130 9.130 8.288 0.842 RESID 61 (R): N 124.100 124.100 118.663 5.437 RESID 61 (R): HA 4.360 4.360 4.625 -0.265 RESID 61 (R): H 7.580 7.580 7.571 0.009 RESID 62 (I): N 126.200 126.200 116.733 9.467 RESID 62 (I): HA 4.090 4.090 4.547 -0.457 RESID 62 (I): CA 60.300 60.300 61.458 -1.158 RESID 62 (I): CB 38.700 38.700 40.715 -2.015 RESID 62 (I): H 8.490 8.490 8.517 -0.027 RESID 63 (A): N 129.400 129.400 132.404 -3.004 RESID 63 (A): HA 4.310 4.310 4.416 -0.106 RESID 63 (A): CA 51.900 51.900 54.372 -2.472 RESID 63 (A): CB 20.600 20.600 19.169 1.431 RESID 63 (A): H 8.100 8.100 8.666 -0.566 RESID 64 (R): N 120.500 120.500 119.779 0.721 RESID 64 (R): HA 4.290 4.290 4.406 -0.116 RESID 64 (R): CA 56.200 56.200 56.073 0.127 RESID 64 (R): CB 30.500 30.500 30.959 -0.459 RESID 64 (R): H 8.140 8.140 8.765 -0.625 RESID 65 (G): N 110.500 110.500 111.265 -0.765 RESID 65 (G): CA 45.100 45.100 45.141 -0.041 RESID 65 (G): H 8.040 8.040 7.880 0.160 RESID 66 (D): N 120.700 120.700 119.292 1.408 RESID 66 (D): HA 4.610 4.610 4.549 0.061 RESID 66 (D): CA 53.300 53.300 53.891 -0.591 RESID 66 (D): CB 37.600 37.600 41.041 -3.441 RESID 66 (D): H 8.380 8.380 6.788 1.592 RESID 67 (W): N 120.100 120.100 122.268 -2.168 RESID 67 (W): HA 4.760 4.760 4.956 -0.196 RESID 67 (W): CA 57.200 57.200 58.156 -0.956 RESID 67 (W): CB 29.100 29.100 30.024 -0.924 RESID 67 (W): H 7.950 7.950 7.612 0.338 RESID 68 (N): N 118.400 118.400 117.898 0.502 RESID 68 (N): HA 4.790 4.790 4.979 -0.189 RESID 68 (N): CA 52.800 52.800 53.783 -0.983 RESID 68 (N): CB 39.300 39.300 40.367 -1.067 RESID 68 (N): H 8.180 8.180 8.656 -0.476 RESID 69 (D): N 118.500 118.500 118.052 0.448 RESID 69 (D): HA 4.620 4.620 4.444 0.176 RESID 69 (D): CA 53.200 53.200 55.974 -2.774 RESID 69 (D): CB 38.000 38.000 40.666 -2.666 RESID 69 (D): H 8.130 8.130 8.349 -0.219 RESID 70 (D): N 120.500 120.500 120.811 -0.311 RESID 70 (D): HA 5.100 5.100 5.296 -0.196 RESID 70 (D): CA 52.500 52.500 52.817 -0.317 RESID 70 (D): CB 42.600 42.600 43.008 -0.408 RESID 70 (D): H 8.140 8.140 8.092 0.048 RESID 71 (Y): N 118.900 118.900 123.753 -4.853 RESID 71 (Y): HA 5.210 5.210 5.223 -0.013 RESID 71 (Y): CA 56.300 56.300 56.788 -0.487 RESID 71 (Y): CB 42.200 42.200 42.661 -0.461 RESID 71 (Y): H 8.450 8.450 8.362 0.088 RESID 72 (C): N 119.800 119.800 121.909 -2.109 RESID 72 (C): HA 4.900 4.900 4.520 0.380 RESID 72 (C): CA 53.400 53.400 59.225 -5.825 RESID 72 (C): CB 37.200 37.200 28.828 8.372 RESID 72 (C): H 9.330 9.330 8.769 0.561 RESID 73 (T): N 112.700 112.700 114.274 -1.574 RESID 73 (T): HA 4.440 4.440 4.458 -0.018 RESID 73 (T): CA 62.300 62.300 60.721 1.579 RESID 73 (T): CB 71.300 71.300 69.592 1.708 RESID 73 (T): H 9.980 9.980 8.708 1.272 RESID 74 (G): N 111.500 111.500 110.083 1.417 RESID 74 (G): CA 45.300 45.300 46.602 -1.302 RESID 74 (G): H 8.530 8.530 7.697 0.833 RESID 75 (K): N 115.800 115.800 117.170 -1.370 RESID 75 (K): HA 4.090 4.090 4.590 -0.500 RESID 75 (K): CA 55.100 55.100 55.654 -0.554 RESID 75 (K): CB 34.200 34.200 33.850 0.350 RESID 75 (K): H 7.880 7.880 7.590 0.290 RESID 76 (S): N 111.000 111.000 113.328 -2.328 RESID 76 (S): HA 4.200 4.200 3.900 0.300 RESID 76 (S): CA 61.300 61.300 56.920 4.380 RESID 76 (S): CB 64.300 64.300 64.262 0.038 RESID 76 (S): H 6.510 6.510 7.005 -0.495 RESID 77 (S): N 117.300 117.300 113.736 3.564 RESID 77 (S): HA 4.210 4.210 4.341 -0.131 RESID 77 (S): CA 59.800 59.800 59.462 0.338 RESID 77 (S): CB 64.400 64.400 63.286 1.114 RESID 77 (S): H 9.070 9.070 8.306 0.764 RESID 78 (D): N 122.100 122.100 122.442 -0.342 RESID 78 (D): HA 4.950 4.950 4.791 0.159 RESID 78 (D): CA 52.400 52.400 54.278 -1.878 RESID 78 (D): CB 40.800 40.800 44.191 -3.391 RESID 78 (D): H 8.340 8.340 7.417 0.923 RESID 79 (C): N 122.300 122.300 121.785 0.515 RESID 79 (C): HA 5.320 5.320 4.828 0.492 RESID 79 (C): CA 52.000 52.000 55.493 -3.493 RESID 79 (C): CB 39.300 39.300 28.571 10.729 RESID 79 (C): H 9.010 9.010 8.489 0.521 RESID 80 (P): HA 4.420 4.420 4.564 -0.144 RESID 80 (P): CA 63.500 63.500 63.121 0.379 RESID 80 (P): CB 32.400 32.400 32.249 0.151 RESID 81 (W): N 120.500 120.500 121.070 -0.570 RESID 81 (W): HA 4.550 4.550 4.672 -0.122 RESID 81 (W): CA 56.400 56.400 54.010 2.390 RESID 81 (W): CB 29.500 29.500 28.385 1.115 RESID 81 (W): H 8.400 8.400 8.413 -0.013 RESID 82 (N): N 120.400 120.400 115.790 4.610 RESID 82 (N): HA 4.750 4.750 4.431 0.319 RESID 82 (N): CA 53.100 53.100 53.814 -0.714 RESID 82 (N): CB 39.000 39.000 36.480 2.520 RESID 82 (N): H 8.040 8.040 8.442 -0.402 N HA C CA CB H RESID 3 (P): ----- -0.339 ----- 0.354 0.694 ----- RESID 4 (V): 2.720 -0.059 ----- 2.680 -3.729 0.087 RESID 5 (C): 7.720 0.323 ----- -6.163 ----- 0.884 RESID 6 (G): 4.133 ----- ----- ----- ----- 0.496 RESID 7 (N): 2.054 -0.149 ----- ----- ----- 0.372 RESID 8 (K): -2.170 -0.502 ----- -1.656 1.958 1.225 RESID 9 (I): -0.449 0.178 ----- -0.759 ----- -0.121 RESID 10 (L): 6.342 0.256 ----- 1.348 ----- 0.527 RESID 11 (E): 12.360 0.818 ----- ----- 0.084 0.656 RESID 12 (Q): 0.279 0.152 ----- -0.528 1.681 -0.397 RESID 13 (G): 8.510 ----- ----- ----- ----- 0.595 RESID 14 (E): -2.220 0.475 ----- ----- -0.264 -0.037 RESID 15 (D): 3.759 0.275 ----- ----- ----- 0.610 RESID 16 (C): -1.907 -0.096 ----- -4.716 ----- -0.165 RESID 17 (D): -5.075 -0.224 ----- 2.233 ----- -0.089 RESID 18 (C): 3.746 0.388 ----- -1.942 16.344 0.782 RESID 19 (G): 0.713 ----- ----- ----- ----- -0.483 RESID 20 (S): 2.626 0.024 ----- ----- -2.500 0.996 RESID 21 (P): ----- -0.111 ----- -2.502 ----- ----- RESID 22 (A): -0.247 -0.161 ----- 0.509 -0.559 0.029 RESID 23 (N): -2.735 0.053 ----- 0.703 1.547 -0.390 RESID 24 (C): -1.455 0.482 ----- ----- 17.319 -0.216 RESID 25 (Q): 2.877 0.394 ----- -0.546 2.371 0.780 RESID 26 (D): -1.221 0.109 ----- ----- -0.111 -0.491 RESID 27 (R): 2.201 0.132 ----- -0.939 -0.563 0.428 RESID 28 (C): -0.499 0.138 ----- -5.510 ----- -0.402 RESID 29 (C): -0.334 0.196 ----- ----- ----- -0.173 RESID 30 (N): 5.142 -0.299 ----- ----- -4.249 0.719 RESID 31 (A): -1.313 -0.251 ----- -0.244 0.761 0.198 RESID 32 (A): -6.198 0.259 ----- -0.953 0.717 0.074 RESID 33 (T): -5.729 0.182 ----- -1.258 1.236 -0.204 RESID 34 (C): -3.112 -0.428 ----- ----- ----- 0.903 RESID 35 (K): -0.051 0.261 ----- 1.149 ----- -0.413 RESID 36 (L): -3.105 ----- ----- ----- ----- 0.093 RESID 37 (T): -3.994 -0.186 ----- 0.123 ----- -0.019 RESID 38 (P): ----- 0.137 ----- 0.581 ----- ----- RESID 39 (G): 0.961 ----- ----- 0.480 ----- 0.350 RESID 40 (S): 0.625 -0.229 ----- 1.318 -2.355 0.297 RESID 41 (Q): 0.217 -0.285 ----- -1.273 -1.609 0.761 RESID 42 (C): -0.445 0.302 ----- -3.623 ----- 0.270 RESID 43 (N): -1.091 0.251 ----- -0.960 ----- 0.090 RESID 44 (Y): -2.085 0.207 ----- -1.020 1.098 0.044 RESID 45 (G): -4.466 ----- ----- -0.505 ----- 0.412 RESID 46 (E): 1.321 0.211 ----- -0.591 -0.600 0.673 RESID 47 (C): -4.331 0.424 ----- -3.170 14.945 1.066 RESID 48 (C): 2.185 0.778 ----- -5.312 18.915 0.396 RESID 49 (D): 0.421 0.149 ----- -0.857 -0.426 1.331 RESID 50 (Q): 3.500 -0.020 ----- -0.099 -0.782 0.539 RESID 51 (C): -8.496 0.450 ----- ----- 17.550 0.225 RESID 52 (R): 2.961 0.176 ----- 1.087 -1.120 0.738 RESID 53 (F): -1.825 0.524 ----- -2.009 -1.009 -0.056 RESID 54 (K): -1.565 0.072 ----- 1.076 1.638 -0.246 RESID 55 (K): -6.002 0.085 ----- -0.488 0.187 -0.009 RESID 56 (A): -0.596 -0.121 ----- -0.788 -0.132 0.392 RESID 57 (G): -2.689 ----- ----- 0.315 ----- 0.025 RESID 58 (T): -2.429 -0.158 ----- -0.147 0.113 -0.086 RESID 59 (V): 2.989 -0.240 ----- 2.089 -0.214 0.405 RESID 60 (C): -4.584 0.490 ----- -4.031 15.689 0.842 RESID 61 (R): 5.437 -0.265 ----- ----- ----- 0.009 RESID 62 (I): 9.467 -0.457 ----- -1.158 -2.015 -0.027 RESID 63 (A): -3.004 -0.106 ----- -2.472 1.431 -0.566 RESID 64 (R): 0.721 -0.116 ----- 0.127 -0.459 -0.625 RESID 65 (G): -0.765 ----- ----- -0.041 ----- 0.160 RESID 66 (D): 1.408 0.061 ----- -0.591 -3.441 1.592 RESID 67 (W): -2.168 -0.196 ----- -0.956 -0.924 0.338 RESID 68 (N): 0.502 -0.189 ----- -0.983 -1.067 -0.476 RESID 69 (D): 0.448 0.176 ----- -2.774 -2.666 -0.219 RESID 70 (D): -0.311 -0.196 ----- -0.317 -0.408 0.048 RESID 71 (Y): -4.853 -0.013 ----- -0.487 -0.461 0.088 RESID 72 (C): -2.109 0.380 ----- -5.825 8.372 0.561 RESID 73 (T): -1.574 -0.018 ----- 1.579 1.708 1.272 RESID 74 (G): 1.417 ----- ----- -1.302 ----- 0.833 RESID 75 (K): -1.370 -0.500 ----- -0.554 0.350 0.290 RESID 76 (S): -2.328 0.300 ----- 4.380 0.038 -0.495 RESID 77 (S): 3.564 -0.131 ----- 0.338 1.114 0.764 RESID 78 (D): -0.342 0.159 ----- -1.878 -3.391 0.923 RESID 79 (C): 0.515 0.492 ----- -3.493 10.729 0.521 RESID 80 (P): ----- -0.144 ----- 0.379 0.151 ----- RESID 81 (W): -0.570 -0.122 ----- 2.390 1.115 -0.013 RESID 82 (N): 4.610 0.319 ----- -0.714 2.520 -0.402 DATA CS_STAT_INFO N RMS: 3.681 ppm Count: 76 Average Difference: -0.087 +/- 3.704 ppm DATA CS_STAT_INFO HA RMS: 0.340 ppm Count: 88 Average Difference: -0.107 +/- 0.325 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.178 ppm Count: 65 Average Difference: 0.786 +/- 2.047 ppm DATA CS_STAT_INFO CB RMS: 6.102 ppm Count: 54 Average Difference: -1.987 +/- 5.824 ppm DATA CS_STAT_INFO HN RMS: 0.564 ppm Count: 76 Average Difference: -0.262 +/- 0.503 ppm ############################################################################ For conformer 27: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.820 4.820 4.697 0.123 RESID 2 (P): CA 61.900 61.900 61.956 -0.056 RESID 3 (P): HA 4.110 4.110 4.353 -0.243 RESID 3 (P): CA 63.200 63.200 63.096 0.104 RESID 3 (P): CB 30.800 30.800 30.660 0.140 RESID 4 (V): N 121.900 121.900 117.285 4.615 RESID 4 (V): HA 4.180 4.180 4.404 -0.224 RESID 4 (V): CA 62.700 62.700 59.473 3.227 RESID 4 (V): CB 31.800 31.800 35.236 -3.436 RESID 4 (V): H 8.200 8.200 7.929 0.271 RESID 5 (C): N 133.000 133.000 123.528 9.472 RESID 5 (C): HA 5.000 5.000 4.780 0.220 RESID 5 (C): CA 53.100 53.100 59.843 -6.743 RESID 5 (C): H 9.470 9.470 9.082 0.388 RESID 6 (G): N 121.200 121.200 115.740 5.460 RESID 6 (G): H 9.580 9.580 8.615 0.965 RESID 7 (N): N 120.500 120.500 118.411 2.089 RESID 7 (N): HA 4.730 4.730 4.864 -0.134 RESID 7 (N): H 8.270 8.270 7.964 0.306 RESID 8 (K): N 113.600 113.600 114.314 -0.714 RESID 8 (K): HA 3.380 3.380 3.871 -0.491 RESID 8 (K): CA 56.800 56.800 58.212 -1.412 RESID 8 (K): CB 33.000 33.000 30.447 2.553 RESID 8 (K): H 8.800 8.800 8.113 0.687 RESID 9 (I): N 119.200 119.200 117.919 1.281 RESID 9 (I): HA 4.240 4.240 4.318 -0.078 RESID 9 (I): CA 59.700 59.700 59.544 0.156 RESID 9 (I): H 7.500 7.500 7.534 -0.034 RESID 10 (L): N 135.300 135.300 124.611 10.689 RESID 10 (L): HA 4.510 4.510 4.392 0.118 RESID 10 (L): CA 55.700 55.700 54.393 1.307 RESID 10 (L): H 9.270 9.270 8.727 0.543 RESID 11 (E): N 131.700 131.700 121.348 10.352 RESID 11 (E): HA 4.610 4.610 3.781 0.829 RESID 11 (E): CB 29.100 29.100 29.056 0.044 RESID 11 (E): H 9.070 9.070 8.646 0.424 RESID 12 (Q): N 120.500 120.500 117.863 2.637 RESID 12 (Q): HA 4.060 4.060 3.957 0.103 RESID 12 (Q): CA 57.800 57.800 58.753 -0.953 RESID 12 (Q): CB 29.700 29.700 27.734 1.966 RESID 12 (Q): H 8.420 8.420 8.622 -0.202 RESID 13 (G): N 113.400 113.400 105.538 7.862 RESID 13 (G): H 8.840 8.840 7.958 0.882 RESID 14 (E): N 119.900 119.900 122.262 -2.362 RESID 14 (E): HA 4.640 4.640 4.433 0.207 RESID 14 (E): CB 29.800 29.800 30.977 -1.177 RESID 14 (E): H 8.180 8.180 8.384 -0.204 RESID 15 (D): N 119.300 119.300 116.608 2.692 RESID 15 (D): HA 4.790 4.790 4.572 0.218 RESID 15 (D): H 8.790 8.790 8.608 0.182 RESID 16 (C): N 114.200 114.200 116.294 -2.094 RESID 16 (C): HA 4.400 4.400 4.519 -0.119 RESID 16 (C): CA 53.900 53.900 58.151 -4.251 RESID 16 (C): H 7.780 7.780 8.037 -0.257 RESID 17 (D): N 116.500 116.500 121.879 -5.379 RESID 17 (D): HA 4.610 4.610 4.794 -0.184 RESID 17 (D): CA 55.300 55.300 53.351 1.949 RESID 17 (D): H 8.240 8.240 8.268 -0.028 RESID 18 (C): N 121.400 121.400 117.586 3.814 RESID 18 (C): HA 5.180 5.180 4.866 0.314 RESID 18 (C): CA 54.500 54.500 55.888 -1.388 RESID 18 (C): CB 47.900 47.900 30.829 17.071 RESID 18 (C): H 9.110 9.110 8.520 0.590 RESID 19 (G): N 109.200 109.200 108.825 0.375 RESID 19 (G): H 8.350 8.350 8.962 -0.612 RESID 20 (S): N 117.000 117.000 113.100 3.900 RESID 20 (S): HA 4.790 4.790 4.846 -0.056 RESID 20 (S): CB 62.800 62.800 65.644 -2.844 RESID 20 (S): H 8.630 8.630 7.693 0.937 RESID 21 (P): HA 4.120 4.120 4.360 -0.240 RESID 21 (P): CA 63.100 63.100 64.792 -1.692 RESID 22 (A): N 116.400 116.400 119.459 -3.059 RESID 22 (A): HA 4.190 4.190 4.288 -0.098 RESID 22 (A): CA 54.100 54.100 53.344 0.756 RESID 22 (A): CB 18.700 18.700 18.982 -0.282 RESID 22 (A): H 8.020 8.020 8.037 -0.017 RESID 23 (N): N 113.600 113.600 116.002 -2.402 RESID 23 (N): HA 4.880 4.880 4.779 0.101 RESID 23 (N): CA 53.000 53.000 53.627 -0.627 RESID 23 (N): CB 40.500 40.500 40.692 -0.192 RESID 23 (N): H 7.620 7.620 7.775 -0.155 RESID 24 (C): N 121.000 121.000 119.528 1.472 RESID 24 (C): HA 4.770 4.770 4.206 0.564 RESID 24 (C): CB 42.600 42.600 25.766 16.834 RESID 24 (C): H 7.790 7.790 8.448 -0.658 RESID 25 (Q): N 129.500 129.500 120.644 8.856 RESID 25 (Q): HA 4.610 4.610 4.191 0.419 RESID 25 (Q): CA 55.400 55.400 56.038 -0.638 RESID 25 (Q): CB 29.700 29.700 29.100 0.600 RESID 25 (Q): H 9.270 9.270 8.428 0.842 RESID 26 (D): N 119.600 119.600 118.994 0.606 RESID 26 (D): HA 4.890 4.890 4.854 0.036 RESID 26 (D): CB 42.700 42.700 42.112 0.588 RESID 26 (D): H 7.670 7.670 8.145 -0.475 RESID 27 (R): N 125.100 125.100 122.128 2.972 RESID 27 (R): HA 4.230 4.230 4.037 0.193 RESID 27 (R): CA 57.600 57.600 58.434 -0.834 RESID 27 (R): CB 29.700 29.700 30.236 -0.536 RESID 27 (R): H 9.050 9.050 8.591 0.459 RESID 28 (C): N 115.300 115.300 114.199 1.101 RESID 28 (C): HA 4.740 4.740 4.671 0.069 RESID 28 (C): CA 52.600 52.600 58.270 -5.670 RESID 28 (C): H 7.880 7.880 8.242 -0.362 RESID 29 (C): N 118.400 118.400 118.280 0.120 RESID 29 (C): HA 4.790 4.790 4.598 0.192 RESID 29 (C): H 7.650 7.650 7.364 0.286 RESID 30 (N): N 127.300 127.300 122.381 4.919 RESID 30 (N): HA 4.690 4.690 4.928 -0.238 RESID 30 (N): CB 37.600 37.600 41.681 -4.081 RESID 30 (N): H 9.040 9.040 8.057 0.983 RESID 31 (A): N 128.800 128.800 130.082 -1.282 RESID 31 (A): HA 4.310 4.310 4.640 -0.330 RESID 31 (A): CA 54.200 54.200 54.399 -0.199 RESID 31 (A): CB 19.700 19.700 18.975 0.725 RESID 31 (A): H 8.510 8.510 8.186 0.324 RESID 32 (A): N 113.300 113.300 119.143 -5.843 RESID 32 (A): HA 4.220 4.220 4.052 0.168 RESID 32 (A): CA 53.700 53.700 54.193 -0.493 RESID 32 (A): CB 19.300 19.300 18.788 0.512 RESID 32 (A): H 8.150 8.150 8.213 -0.063 RESID 33 (T): N 104.100 104.100 110.265 -6.165 RESID 33 (T): HA 4.540 4.540 4.455 0.085 RESID 33 (T): CA 60.500 60.500 61.623 -1.123 RESID 33 (T): CB 70.900 70.900 70.254 0.646 RESID 33 (T): H 7.420 7.420 7.314 0.106 RESID 34 (C): N 115.600 115.600 119.303 -3.703 RESID 34 (C): HA 3.960 3.960 4.415 -0.455 RESID 34 (C): H 8.990 8.990 7.959 1.031 RESID 35 (K): N 115.000 115.000 115.927 -0.927 RESID 35 (K): HA 4.850 4.850 4.593 0.257 RESID 35 (K): CA 55.100 55.100 54.602 0.498 RESID 35 (K): H 7.310 7.310 7.648 -0.338 RESID 36 (L): N 119.000 119.000 122.262 -3.262 RESID 36 (L): H 8.630 8.630 8.598 0.032 RESID 37 (T): N 113.100 113.100 116.623 -3.523 RESID 37 (T): HA 4.250 4.250 4.584 -0.334 RESID 37 (T): CA 59.700 59.700 59.239 0.461 RESID 37 (T): H 8.120 8.120 8.799 -0.679 RESID 38 (P): HA 4.380 4.380 4.220 0.160 RESID 38 (P): CA 64.700 64.700 64.719 -0.019 RESID 39 (G): N 113.100 113.100 113.002 0.098 RESID 39 (G): CA 45.100 45.100 44.917 0.183 RESID 39 (G): H 8.820 8.820 8.516 0.304 RESID 40 (S): N 117.600 117.600 117.201 0.399 RESID 40 (S): HA 4.520 4.520 5.048 -0.528 RESID 40 (S): CA 59.000 59.000 58.145 0.855 RESID 40 (S): CB 63.700 63.700 64.463 -0.763 RESID 40 (S): H 8.200 8.200 7.989 0.211 RESID 41 (Q): N 120.700 120.700 122.647 -1.947 RESID 41 (Q): HA 4.070 4.070 4.282 -0.212 RESID 41 (Q): CA 55.100 55.100 56.158 -1.058 RESID 41 (Q): CB 30.100 30.100 31.633 -1.533 RESID 41 (Q): H 9.150 9.150 8.235 0.915 RESID 42 (C): N 113.300 113.300 113.417 -0.117 RESID 42 (C): HA 4.530 4.530 4.140 0.390 RESID 42 (C): CA 53.600 53.600 56.875 -3.275 RESID 42 (C): H 7.630 7.630 7.201 0.429 RESID 43 (N): N 115.000 115.000 115.365 -0.365 RESID 43 (N): HA 4.880 4.880 4.623 0.257 RESID 43 (N): CA 53.000 53.000 53.640 -0.640 RESID 43 (N): H 8.840 8.840 8.726 0.114 RESID 44 (Y): N 117.400 117.400 119.640 -2.240 RESID 44 (Y): HA 4.920 4.920 4.824 0.096 RESID 44 (Y): CA 56.100 56.100 57.916 -1.816 RESID 44 (Y): CB 41.000 41.000 40.093 0.908 RESID 44 (Y): H 7.780 7.780 7.395 0.385 RESID 45 (G): N 109.700 109.700 111.975 -2.275 RESID 45 (G): CA 44.300 44.300 44.769 -0.469 RESID 45 (G): H 8.130 8.130 7.799 0.331 RESID 46 (E): N 120.800 120.800 119.576 1.224 RESID 46 (E): HA 4.300 4.300 4.082 0.218 RESID 46 (E): CA 58.500 58.500 59.391 -0.891 RESID 46 (E): CB 29.300 29.300 29.805 -0.505 RESID 46 (E): H 9.240 9.240 8.588 0.652 RESID 47 (C): N 112.400 112.400 115.741 -3.341 RESID 47 (C): HA 4.860 4.860 4.319 0.541 RESID 47 (C): CA 57.100 57.100 60.201 -3.101 RESID 47 (C): CB 41.200 41.200 26.925 14.275 RESID 47 (C): H 8.540 8.540 7.337 1.203 RESID 48 (C): N 123.200 123.200 120.271 2.929 RESID 48 (C): HA 5.170 5.170 4.391 0.779 RESID 48 (C): CA 54.700 54.700 60.906 -6.206 RESID 48 (C): CB 45.700 45.700 26.348 19.352 RESID 48 (C): H 7.850 7.850 8.171 -0.321 RESID 49 (D): N 127.700 127.700 127.224 0.476 RESID 49 (D): HA 4.930 4.930 4.756 0.174 RESID 49 (D): CA 53.500 53.500 54.325 -0.825 RESID 49 (D): CB 42.400 42.400 42.813 -0.413 RESID 49 (D): H 9.700 9.700 8.158 1.542 RESID 50 (Q): N 126.800 126.800 125.215 1.585 RESID 50 (Q): HA 3.950 3.950 3.983 -0.033 RESID 50 (Q): CA 56.800 56.800 56.795 0.005 RESID 50 (Q): CB 26.500 26.500 27.721 -1.221 RESID 50 (Q): H 9.500 9.500 8.920 0.580 RESID 51 (C): N 105.800 105.800 113.607 -7.807 RESID 51 (C): HA 4.640 4.640 4.155 0.485 RESID 51 (C): CB 43.200 43.200 25.364 17.836 RESID 51 (C): H 8.660 8.660 8.378 0.282 RESID 52 (R): N 121.000 121.000 118.531 2.469 RESID 52 (R): HA 4.680 4.680 4.382 0.298 RESID 52 (R): CA 55.300 55.300 54.322 0.978 RESID 52 (R): CB 33.100 33.100 33.222 -0.122 RESID 52 (R): H 7.980 7.980 7.249 0.731 RESID 53 (F): N 120.300 120.300 124.883 -4.583 RESID 53 (F): HA 5.040 5.040 4.499 0.541 RESID 53 (F): CA 56.100 56.100 58.417 -2.317 RESID 53 (F): CB 38.200 38.200 39.191 -0.991 RESID 53 (F): H 8.400 8.400 8.446 -0.046 RESID 54 (K): N 123.300 123.300 123.016 0.284 RESID 54 (K): HA 4.260 4.260 4.235 0.025 RESID 54 (K): CA 57.500 57.500 56.508 0.992 RESID 54 (K): CB 34.200 34.200 33.078 1.122 RESID 54 (K): H 8.530 8.530 8.723 -0.193 RESID 55 (K): N 119.400 119.400 126.080 -6.680 RESID 55 (K): HA 4.110 4.110 4.086 0.024 RESID 55 (K): CA 56.500 56.500 56.701 -0.201 RESID 55 (K): CB 33.300 33.300 33.089 0.211 RESID 55 (K): H 8.440 8.440 8.659 -0.219 RESID 56 (A): N 126.700 126.700 127.911 -1.211 RESID 56 (A): HA 3.930 3.930 4.000 -0.070 RESID 56 (A): CA 52.900 52.900 53.696 -0.795 RESID 56 (A): CB 18.100 18.100 18.618 -0.518 RESID 56 (A): H 8.930 8.930 8.764 0.166 RESID 57 (G): N 109.300 109.300 111.328 -2.028 RESID 57 (G): CA 45.100 45.100 44.776 0.324 RESID 57 (G): H 8.460 8.460 8.458 0.002 RESID 58 (T): N 117.200 117.200 120.388 -3.188 RESID 58 (T): HA 4.260 4.260 4.389 -0.129 RESID 58 (T): CA 63.300 63.300 63.784 -0.484 RESID 58 (T): CB 69.600 69.600 69.350 0.250 RESID 58 (T): H 7.660 7.660 7.746 -0.086 RESID 59 (V): N 130.400 130.400 127.734 2.666 RESID 59 (V): HA 3.900 3.900 4.013 -0.113 RESID 59 (V): CA 64.400 64.400 62.088 2.312 RESID 59 (V): CB 31.900 31.900 32.126 -0.226 RESID 59 (V): H 9.190 9.190 8.798 0.392 RESID 60 (C): N 121.800 121.800 126.448 -4.648 RESID 60 (C): HA 5.050 5.050 4.602 0.448 RESID 60 (C): CA 54.400 54.400 58.406 -4.006 RESID 60 (C): CB 43.000 43.000 27.884 15.116 RESID 60 (C): H 9.130 9.130 8.367 0.763 RESID 61 (R): N 124.100 124.100 119.110 4.990 RESID 61 (R): HA 4.360 4.360 4.653 -0.293 RESID 61 (R): H 7.580 7.580 7.400 0.180 RESID 62 (I): N 126.200 126.200 116.980 9.220 RESID 62 (I): HA 4.090 4.090 4.645 -0.555 RESID 62 (I): CA 60.300 60.300 61.279 -0.979 RESID 62 (I): CB 38.700 38.700 41.056 -2.356 RESID 62 (I): H 8.490 8.490 8.470 0.020 RESID 63 (A): N 129.400 129.400 131.963 -2.563 RESID 63 (A): HA 4.310 4.310 4.244 0.066 RESID 63 (A): CA 51.900 51.900 54.267 -2.367 RESID 63 (A): CB 20.600 20.600 19.096 1.504 RESID 63 (A): H 8.100 8.100 8.751 -0.651 RESID 64 (R): N 120.500 120.500 119.199 1.301 RESID 64 (R): HA 4.290 4.290 4.362 -0.072 RESID 64 (R): CA 56.200 56.200 56.018 0.182 RESID 64 (R): CB 30.500 30.500 30.373 0.127 RESID 64 (R): H 8.140 8.140 8.606 -0.466 RESID 65 (G): N 110.500 110.500 111.115 -0.615 RESID 65 (G): CA 45.100 45.100 45.016 0.084 RESID 65 (G): H 8.040 8.040 7.916 0.124 RESID 66 (D): N 120.700 120.700 120.901 -0.201 RESID 66 (D): HA 4.610 4.610 4.768 -0.158 RESID 66 (D): CA 53.300 53.300 53.802 -0.502 RESID 66 (D): CB 37.600 37.600 41.201 -3.601 RESID 66 (D): H 8.380 8.380 6.973 1.407 RESID 67 (W): N 120.100 120.100 123.355 -3.255 RESID 67 (W): HA 4.760 4.760 5.014 -0.254 RESID 67 (W): CA 57.200 57.200 58.221 -1.021 RESID 67 (W): CB 29.100 29.100 29.614 -0.514 RESID 67 (W): H 7.950 7.950 7.875 0.075 RESID 68 (N): N 118.400 118.400 117.547 0.853 RESID 68 (N): HA 4.790 4.790 4.952 -0.162 RESID 68 (N): CA 52.800 52.800 53.682 -0.882 RESID 68 (N): CB 39.300 39.300 40.448 -1.148 RESID 68 (N): H 8.180 8.180 8.644 -0.464 RESID 69 (D): N 118.500 118.500 118.956 -0.456 RESID 69 (D): HA 4.620 4.620 4.466 0.154 RESID 69 (D): CA 53.200 53.200 56.321 -3.121 RESID 69 (D): CB 38.000 38.000 41.228 -3.228 RESID 69 (D): H 8.130 8.130 8.447 -0.317 RESID 70 (D): N 120.500 120.500 120.468 0.032 RESID 70 (D): HA 5.100 5.100 5.223 -0.123 RESID 70 (D): CA 52.500 52.500 52.634 -0.134 RESID 70 (D): CB 42.600 42.600 42.747 -0.147 RESID 70 (D): H 8.140 8.140 8.038 0.102 RESID 71 (Y): N 118.900 118.900 123.914 -5.014 RESID 71 (Y): HA 5.210 5.210 5.085 0.125 RESID 71 (Y): CA 56.300 56.300 57.036 -0.736 RESID 71 (Y): CB 42.200 42.200 42.609 -0.409 RESID 71 (Y): H 8.450 8.450 8.478 -0.028 RESID 72 (C): N 119.800 119.800 123.689 -3.889 RESID 72 (C): HA 4.900 4.900 4.493 0.407 RESID 72 (C): CA 53.400 53.400 59.460 -6.060 RESID 72 (C): CB 37.200 37.200 28.995 8.205 RESID 72 (C): H 9.330 9.330 8.983 0.347 RESID 73 (T): N 112.700 112.700 115.189 -2.489 RESID 73 (T): HA 4.440 4.440 4.441 -0.001 RESID 73 (T): CA 62.300 62.300 61.530 0.770 RESID 73 (T): CB 71.300 71.300 69.811 1.489 RESID 73 (T): H 9.980 9.980 8.299 1.681 RESID 74 (G): N 111.500 111.500 111.789 -0.289 RESID 74 (G): CA 45.300 45.300 46.536 -1.236 RESID 74 (G): H 8.530 8.530 7.793 0.737 RESID 75 (K): N 115.800 115.800 117.276 -1.476 RESID 75 (K): HA 4.090 4.090 4.592 -0.502 RESID 75 (K): CA 55.100 55.100 55.725 -0.625 RESID 75 (K): CB 34.200 34.200 33.950 0.250 RESID 75 (K): H 7.880 7.880 7.435 0.445 RESID 76 (S): N 111.000 111.000 113.396 -2.396 RESID 76 (S): HA 4.200 4.200 3.953 0.247 RESID 76 (S): CA 61.300 61.300 55.898 5.402 RESID 76 (S): CB 64.300 64.300 64.191 0.109 RESID 76 (S): H 6.510 6.510 6.934 -0.424 RESID 77 (S): N 117.300 117.300 116.213 1.087 RESID 77 (S): HA 4.210 4.210 4.367 -0.157 RESID 77 (S): CA 59.800 59.800 58.532 1.268 RESID 77 (S): CB 64.400 64.400 63.535 0.865 RESID 77 (S): H 9.070 9.070 8.353 0.717 RESID 78 (D): N 122.100 122.100 122.417 -0.317 RESID 78 (D): HA 4.950 4.950 4.775 0.175 RESID 78 (D): CA 52.400 52.400 54.238 -1.838 RESID 78 (D): CB 40.800 40.800 43.828 -3.028 RESID 78 (D): H 8.340 8.340 7.704 0.636 RESID 79 (C): N 122.300 122.300 122.690 -0.390 RESID 79 (C): HA 5.320 5.320 4.826 0.494 RESID 79 (C): CA 52.000 52.000 55.984 -3.984 RESID 79 (C): CB 39.300 39.300 27.352 11.948 RESID 79 (C): H 9.010 9.010 8.798 0.212 RESID 80 (P): HA 4.420 4.420 4.509 -0.089 RESID 80 (P): CA 63.500 63.500 62.878 0.622 RESID 80 (P): CB 32.400 32.400 32.609 -0.209 RESID 81 (W): N 120.500 120.500 121.174 -0.674 RESID 81 (W): HA 4.550 4.550 4.590 -0.040 RESID 81 (W): CA 56.400 56.400 53.847 2.553 RESID 81 (W): CB 29.500 29.500 28.392 1.107 RESID 81 (W): H 8.400 8.400 8.352 0.048 RESID 82 (N): N 120.400 120.400 116.944 3.456 RESID 82 (N): HA 4.750 4.750 4.342 0.408 RESID 82 (N): CA 53.100 53.100 54.220 -1.120 RESID 82 (N): CB 39.000 39.000 36.773 2.227 RESID 82 (N): H 8.040 8.040 8.345 -0.305 N HA C CA CB H RESID 3 (P): ----- -0.243 ----- 0.104 0.140 ----- RESID 4 (V): 4.615 -0.224 ----- 3.227 -3.436 0.271 RESID 5 (C): 9.472 0.220 ----- -6.743 ----- 0.388 RESID 6 (G): 5.460 ----- ----- ----- ----- 0.965 RESID 7 (N): 2.089 -0.134 ----- ----- ----- 0.306 RESID 8 (K): -0.714 -0.491 ----- -1.412 2.553 0.687 RESID 9 (I): 1.281 -0.078 ----- 0.156 ----- -0.034 RESID 10 (L): 10.689 0.118 ----- 1.307 ----- 0.543 RESID 11 (E): 10.352 0.829 ----- ----- 0.044 0.424 RESID 12 (Q): 2.637 0.103 ----- -0.953 1.966 -0.202 RESID 13 (G): 7.862 ----- ----- ----- ----- 0.882 RESID 14 (E): -2.362 0.207 ----- ----- -1.177 -0.204 RESID 15 (D): 2.692 0.218 ----- ----- ----- 0.182 RESID 16 (C): -2.094 -0.119 ----- -4.251 ----- -0.257 RESID 17 (D): -5.379 -0.184 ----- 1.949 ----- -0.028 RESID 18 (C): 3.814 0.314 ----- -1.388 17.071 0.590 RESID 19 (G): 0.375 ----- ----- ----- ----- -0.612 RESID 20 (S): 3.900 -0.056 ----- ----- -2.844 0.937 RESID 21 (P): ----- -0.240 ----- -1.692 ----- ----- RESID 22 (A): -3.059 -0.098 ----- 0.756 -0.282 -0.017 RESID 23 (N): -2.402 0.101 ----- -0.627 -0.192 -0.155 RESID 24 (C): 1.472 0.564 ----- ----- 16.834 -0.658 RESID 25 (Q): 8.856 0.419 ----- -0.638 0.600 0.842 RESID 26 (D): 0.606 0.036 ----- ----- 0.588 -0.475 RESID 27 (R): 2.972 0.193 ----- -0.834 -0.536 0.459 RESID 28 (C): 1.101 0.069 ----- -5.670 ----- -0.362 RESID 29 (C): 0.120 0.192 ----- ----- ----- 0.286 RESID 30 (N): 4.919 -0.238 ----- ----- -4.081 0.983 RESID 31 (A): -1.282 -0.330 ----- -0.199 0.725 0.324 RESID 32 (A): -5.843 0.168 ----- -0.493 0.512 -0.063 RESID 33 (T): -6.165 0.085 ----- -1.123 0.646 0.106 RESID 34 (C): -3.703 -0.455 ----- ----- ----- 1.031 RESID 35 (K): -0.927 0.257 ----- 0.498 ----- -0.338 RESID 36 (L): -3.262 ----- ----- ----- ----- 0.032 RESID 37 (T): -3.523 -0.334 ----- 0.461 ----- -0.679 RESID 38 (P): ----- 0.160 ----- -0.019 ----- ----- RESID 39 (G): 0.098 ----- ----- 0.183 ----- 0.304 RESID 40 (S): 0.399 -0.528 ----- 0.855 -0.763 0.211 RESID 41 (Q): -1.947 -0.212 ----- -1.058 -1.533 0.915 RESID 42 (C): -0.117 0.390 ----- -3.275 ----- 0.429 RESID 43 (N): -0.365 0.257 ----- -0.640 ----- 0.114 RESID 44 (Y): -2.240 0.096 ----- -1.816 0.908 0.385 RESID 45 (G): -2.275 ----- ----- -0.469 ----- 0.331 RESID 46 (E): 1.224 0.218 ----- -0.891 -0.505 0.652 RESID 47 (C): -3.341 0.541 ----- -3.101 14.275 1.203 RESID 48 (C): 2.929 0.779 ----- -6.206 19.352 -0.321 RESID 49 (D): 0.476 0.174 ----- -0.825 -0.413 1.542 RESID 50 (Q): 1.585 -0.033 ----- 0.005 -1.221 0.580 RESID 51 (C): -7.807 0.485 ----- ----- 17.836 0.282 RESID 52 (R): 2.469 0.298 ----- 0.978 -0.122 0.731 RESID 53 (F): -4.583 0.541 ----- -2.317 -0.991 -0.046 RESID 54 (K): 0.284 0.025 ----- 0.992 1.122 -0.193 RESID 55 (K): -6.680 0.024 ----- -0.201 0.211 -0.219 RESID 56 (A): -1.211 -0.070 ----- -0.795 -0.518 0.166 RESID 57 (G): -2.028 ----- ----- 0.324 ----- 0.002 RESID 58 (T): -3.188 -0.129 ----- -0.484 0.250 -0.086 RESID 59 (V): 2.666 -0.113 ----- 2.312 -0.226 0.392 RESID 60 (C): -4.648 0.448 ----- -4.006 15.116 0.763 RESID 61 (R): 4.990 -0.293 ----- ----- ----- 0.180 RESID 62 (I): 9.220 -0.555 ----- -0.979 -2.356 0.020 RESID 63 (A): -2.563 0.066 ----- -2.367 1.504 -0.651 RESID 64 (R): 1.301 -0.072 ----- 0.182 0.127 -0.466 RESID 65 (G): -0.615 ----- ----- 0.084 ----- 0.124 RESID 66 (D): -0.201 -0.158 ----- -0.502 -3.601 1.407 RESID 67 (W): -3.255 -0.254 ----- -1.021 -0.514 0.075 RESID 68 (N): 0.853 -0.162 ----- -0.882 -1.148 -0.464 RESID 69 (D): -0.456 0.154 ----- -3.121 -3.228 -0.317 RESID 70 (D): 0.032 -0.123 ----- -0.134 -0.147 0.102 RESID 71 (Y): -5.014 0.125 ----- -0.736 -0.409 -0.028 RESID 72 (C): -3.889 0.407 ----- -6.060 8.205 0.347 RESID 73 (T): -2.489 -0.001 ----- 0.770 1.489 1.681 RESID 74 (G): -0.289 ----- ----- -1.236 ----- 0.737 RESID 75 (K): -1.476 -0.502 ----- -0.625 0.250 0.445 RESID 76 (S): -2.396 0.247 ----- 5.402 0.109 -0.424 RESID 77 (S): 1.087 -0.157 ----- 1.268 0.865 0.717 RESID 78 (D): -0.317 0.175 ----- -1.838 -3.028 0.636 RESID 79 (C): -0.390 0.494 ----- -3.984 11.948 0.212 RESID 80 (P): ----- -0.089 ----- 0.622 -0.209 ----- RESID 81 (W): -0.674 -0.040 ----- 2.553 1.107 0.048 RESID 82 (N): 3.456 0.408 ----- -1.120 2.227 -0.305 DATA CS_STAT_INFO N RMS: 3.922 ppm Count: 76 Average Difference: -0.173 +/- 3.945 ppm DATA CS_STAT_INFO HA RMS: 0.346 ppm Count: 88 Average Difference: -0.096 +/- 0.334 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.272 ppm Count: 65 Average Difference: 0.797 +/- 2.145 ppm DATA CS_STAT_INFO CB RMS: 6.116 ppm Count: 54 Average Difference: -1.946 +/- 5.853 ppm DATA CS_STAT_INFO HN RMS: 0.571 ppm Count: 76 Average Difference: -0.242 +/- 0.521 ppm ############################################################################ For conformer 28: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.820 4.820 4.362 0.458 RESID 2 (P): CA 61.900 61.900 65.221 -3.321 RESID 3 (P): HA 4.110 4.110 4.435 -0.325 RESID 3 (P): CA 63.200 63.200 62.792 0.408 RESID 3 (P): CB 30.800 30.800 29.849 0.951 RESID 4 (V): N 121.900 121.900 114.128 7.772 RESID 4 (V): HA 4.180 4.180 4.452 -0.272 RESID 4 (V): CA 62.700 62.700 59.050 3.650 RESID 4 (V): CB 31.800 31.800 35.151 -3.351 RESID 4 (V): H 8.200 8.200 7.960 0.240 RESID 5 (C): N 133.000 133.000 123.803 9.197 RESID 5 (C): HA 5.000 5.000 4.679 0.321 RESID 5 (C): CA 53.100 53.100 59.653 -6.553 RESID 5 (C): H 9.470 9.470 9.056 0.414 RESID 6 (G): N 121.200 121.200 115.029 6.171 RESID 6 (G): H 9.580 9.580 8.645 0.935 RESID 7 (N): N 120.500 120.500 118.381 2.119 RESID 7 (N): HA 4.730 4.730 4.844 -0.114 RESID 7 (N): H 8.270 8.270 7.873 0.397 RESID 8 (K): N 113.600 113.600 115.104 -1.504 RESID 8 (K): HA 3.380 3.380 3.874 -0.494 RESID 8 (K): CA 56.800 56.800 58.208 -1.408 RESID 8 (K): CB 33.000 33.000 30.565 2.435 RESID 8 (K): H 8.800 8.800 8.326 0.474 RESID 9 (I): N 119.200 119.200 118.192 1.008 RESID 9 (I): HA 4.240 4.240 4.284 -0.044 RESID 9 (I): CA 59.700 59.700 59.513 0.187 RESID 9 (I): H 7.500 7.500 7.663 -0.163 RESID 10 (L): N 135.300 135.300 124.014 11.286 RESID 10 (L): HA 4.510 4.510 4.407 0.103 RESID 10 (L): CA 55.700 55.700 54.144 1.556 RESID 10 (L): H 9.270 9.270 8.677 0.593 RESID 11 (E): N 131.700 131.700 120.328 11.372 RESID 11 (E): HA 4.610 4.610 3.866 0.744 RESID 11 (E): CB 29.100 29.100 29.269 -0.169 RESID 11 (E): H 9.070 9.070 8.442 0.628 RESID 12 (Q): N 120.500 120.500 120.963 -0.463 RESID 12 (Q): HA 4.060 4.060 3.982 0.078 RESID 12 (Q): CA 57.800 57.800 58.187 -0.387 RESID 12 (Q): CB 29.700 29.700 27.480 2.220 RESID 12 (Q): H 8.420 8.420 8.822 -0.402 RESID 13 (G): N 113.400 113.400 107.441 5.959 RESID 13 (G): H 8.840 8.840 8.267 0.573 RESID 14 (E): N 119.900 119.900 121.216 -1.316 RESID 14 (E): HA 4.640 4.640 4.175 0.465 RESID 14 (E): CB 29.800 29.800 30.111 -0.311 RESID 14 (E): H 8.180 8.180 8.192 -0.012 RESID 15 (D): N 119.300 119.300 114.999 4.301 RESID 15 (D): HA 4.790 4.790 4.599 0.191 RESID 15 (D): H 8.790 8.790 8.238 0.552 RESID 16 (C): N 114.200 114.200 115.518 -1.318 RESID 16 (C): HA 4.400 4.400 4.506 -0.106 RESID 16 (C): CA 53.900 53.900 58.673 -4.773 RESID 16 (C): H 7.780 7.780 7.953 -0.173 RESID 17 (D): N 116.500 116.500 121.493 -4.993 RESID 17 (D): HA 4.610 4.610 4.782 -0.172 RESID 17 (D): CA 55.300 55.300 53.231 2.068 RESID 17 (D): H 8.240 8.240 8.238 0.002 RESID 18 (C): N 121.400 121.400 117.270 4.130 RESID 18 (C): HA 5.180 5.180 4.860 0.320 RESID 18 (C): CA 54.500 54.500 55.811 -1.311 RESID 18 (C): CB 47.900 47.900 31.045 16.855 RESID 18 (C): H 9.110 9.110 8.431 0.678 RESID 19 (G): N 109.200 109.200 108.856 0.344 RESID 19 (G): H 8.350 8.350 8.768 -0.418 RESID 20 (S): N 117.000 117.000 113.408 3.592 RESID 20 (S): HA 4.790 4.790 4.891 -0.101 RESID 20 (S): CB 62.800 62.800 64.319 -1.519 RESID 20 (S): H 8.630 8.630 7.880 0.750 RESID 21 (P): HA 4.120 4.120 4.271 -0.151 RESID 21 (P): CA 63.100 63.100 65.421 -2.321 RESID 22 (A): N 116.400 116.400 117.216 -0.816 RESID 22 (A): HA 4.190 4.190 4.332 -0.142 RESID 22 (A): CA 54.100 54.100 53.068 1.032 RESID 22 (A): CB 18.700 18.700 19.630 -0.930 RESID 22 (A): H 8.020 8.020 8.192 -0.172 RESID 23 (N): N 113.600 113.600 115.599 -1.999 RESID 23 (N): HA 4.880 4.880 4.862 0.018 RESID 23 (N): CA 53.000 53.000 52.867 0.133 RESID 23 (N): CB 40.500 40.500 39.826 0.674 RESID 23 (N): H 7.620 7.620 7.916 -0.296 RESID 24 (C): N 121.000 121.000 121.702 -0.702 RESID 24 (C): HA 4.770 4.770 4.287 0.483 RESID 24 (C): CB 42.600 42.600 25.106 17.494 RESID 24 (C): H 7.790 7.790 8.046 -0.256 RESID 25 (Q): N 129.500 129.500 124.844 4.656 RESID 25 (Q): HA 4.610 4.610 4.348 0.262 RESID 25 (Q): CA 55.400 55.400 55.475 -0.075 RESID 25 (Q): CB 29.700 29.700 27.843 1.857 RESID 25 (Q): H 9.270 9.270 8.339 0.931 RESID 26 (D): N 119.600 119.600 121.486 -1.886 RESID 26 (D): HA 4.890 4.890 4.747 0.143 RESID 26 (D): CB 42.700 42.700 42.344 0.356 RESID 26 (D): H 7.670 7.670 7.390 0.280 RESID 27 (R): N 125.100 125.100 123.934 1.166 RESID 27 (R): HA 4.230 4.230 4.181 0.049 RESID 27 (R): CA 57.600 57.600 58.067 -0.467 RESID 27 (R): CB 29.700 29.700 30.011 -0.310 RESID 27 (R): H 9.050 9.050 8.676 0.374 RESID 28 (C): N 115.300 115.300 114.782 0.518 RESID 28 (C): HA 4.740 4.740 4.539 0.201 RESID 28 (C): CA 52.600 52.600 58.332 -5.732 RESID 28 (C): H 7.880 7.880 7.789 0.091 RESID 29 (C): N 118.400 118.400 118.585 -0.185 RESID 29 (C): HA 4.790 4.790 4.580 0.210 RESID 29 (C): H 7.650 7.650 7.813 -0.163 RESID 30 (N): N 127.300 127.300 121.863 5.437 RESID 30 (N): HA 4.690 4.690 4.968 -0.278 RESID 30 (N): CB 37.600 37.600 41.709 -4.109 RESID 30 (N): H 9.040 9.040 8.288 0.752 RESID 31 (A): N 128.800 128.800 130.231 -1.431 RESID 31 (A): HA 4.310 4.310 4.597 -0.287 RESID 31 (A): CA 54.200 54.200 54.496 -0.296 RESID 31 (A): CB 19.700 19.700 18.938 0.762 RESID 31 (A): H 8.510 8.510 8.233 0.277 RESID 32 (A): N 113.300 113.300 118.915 -5.615 RESID 32 (A): HA 4.220 4.220 4.025 0.195 RESID 32 (A): CA 53.700 53.700 54.256 -0.556 RESID 32 (A): CB 19.300 19.300 18.707 0.593 RESID 32 (A): H 8.150 8.150 8.122 0.028 RESID 33 (T): N 104.100 104.100 110.841 -6.741 RESID 33 (T): HA 4.540 4.540 4.389 0.151 RESID 33 (T): CA 60.500 60.500 61.518 -1.018 RESID 33 (T): CB 70.900 70.900 69.892 1.008 RESID 33 (T): H 7.420 7.420 7.349 0.071 RESID 34 (C): N 115.600 115.600 118.736 -3.136 RESID 34 (C): HA 3.960 3.960 4.307 -0.347 RESID 34 (C): H 8.990 8.990 8.132 0.858 RESID 35 (K): N 115.000 115.000 114.912 0.088 RESID 35 (K): HA 4.850 4.850 4.594 0.256 RESID 35 (K): CA 55.100 55.100 53.949 1.151 RESID 35 (K): H 7.310 7.310 7.671 -0.361 RESID 36 (L): N 119.000 119.000 121.241 -2.241 RESID 36 (L): H 8.630 8.630 8.561 0.069 RESID 37 (T): N 113.100 113.100 115.715 -2.615 RESID 37 (T): HA 4.250 4.250 4.659 -0.409 RESID 37 (T): CA 59.700 59.700 59.315 0.385 RESID 37 (T): H 8.120 8.120 8.263 -0.143 RESID 38 (P): HA 4.380 4.380 4.296 0.084 RESID 38 (P): CA 64.700 64.700 64.384 0.316 RESID 39 (G): N 113.100 113.100 112.380 0.720 RESID 39 (G): CA 45.100 45.100 44.649 0.451 RESID 39 (G): H 8.820 8.820 8.435 0.385 RESID 40 (S): N 117.600 117.600 117.692 -0.092 RESID 40 (S): HA 4.520 4.520 4.710 -0.190 RESID 40 (S): CA 59.000 59.000 58.730 0.270 RESID 40 (S): CB 63.700 63.700 64.215 -0.515 RESID 40 (S): H 8.200 8.200 7.987 0.213 RESID 41 (Q): N 120.700 120.700 122.157 -1.457 RESID 41 (Q): HA 4.070 4.070 4.270 -0.200 RESID 41 (Q): CA 55.100 55.100 55.908 -0.808 RESID 41 (Q): CB 30.100 30.100 31.856 -1.756 RESID 41 (Q): H 9.150 9.150 8.426 0.724 RESID 42 (C): N 113.300 113.300 113.301 -0.001 RESID 42 (C): HA 4.530 4.530 4.134 0.396 RESID 42 (C): CA 53.600 53.600 57.178 -3.579 RESID 42 (C): H 7.630 7.630 7.349 0.281 RESID 43 (N): N 115.000 115.000 115.911 -0.911 RESID 43 (N): HA 4.880 4.880 4.641 0.239 RESID 43 (N): CA 53.000 53.000 54.024 -1.024 RESID 43 (N): H 8.840 8.840 8.715 0.125 RESID 44 (Y): N 117.400 117.400 118.231 -0.831 RESID 44 (Y): HA 4.920 4.920 4.773 0.147 RESID 44 (Y): CA 56.100 56.100 56.846 -0.746 RESID 44 (Y): CB 41.000 41.000 40.813 0.187 RESID 44 (Y): H 7.780 7.780 7.425 0.355 RESID 45 (G): N 109.700 109.700 111.802 -2.102 RESID 45 (G): CA 44.300 44.300 44.612 -0.312 RESID 45 (G): H 8.130 8.130 7.769 0.361 RESID 46 (E): N 120.800 120.800 120.206 0.594 RESID 46 (E): HA 4.300 4.300 4.070 0.230 RESID 46 (E): CA 58.500 58.500 59.238 -0.738 RESID 46 (E): CB 29.300 29.300 29.838 -0.538 RESID 46 (E): H 9.240 9.240 8.616 0.624 RESID 47 (C): N 112.400 112.400 116.937 -4.537 RESID 47 (C): HA 4.860 4.860 4.421 0.439 RESID 47 (C): CA 57.100 57.100 60.359 -3.259 RESID 47 (C): CB 41.200 41.200 26.171 15.029 RESID 47 (C): H 8.540 8.540 7.505 1.035 RESID 48 (C): N 123.200 123.200 121.071 2.129 RESID 48 (C): HA 5.170 5.170 4.344 0.826 RESID 48 (C): CA 54.700 54.700 60.258 -5.558 RESID 48 (C): CB 45.700 45.700 26.829 18.871 RESID 48 (C): H 7.850 7.850 7.614 0.236 RESID 49 (D): N 127.700 127.700 127.435 0.265 RESID 49 (D): HA 4.930 4.930 4.770 0.160 RESID 49 (D): CA 53.500 53.500 54.298 -0.798 RESID 49 (D): CB 42.400 42.400 42.643 -0.243 RESID 49 (D): H 9.700 9.700 8.256 1.444 RESID 50 (Q): N 126.800 126.800 123.087 3.713 RESID 50 (Q): HA 3.950 3.950 3.925 0.025 RESID 50 (Q): CA 56.800 56.800 56.975 -0.175 RESID 50 (Q): CB 26.500 26.500 27.078 -0.578 RESID 50 (Q): H 9.500 9.500 8.936 0.564 RESID 51 (C): N 105.800 105.800 113.393 -7.593 RESID 51 (C): HA 4.640 4.640 4.150 0.490 RESID 51 (C): CB 43.200 43.200 25.643 17.557 RESID 51 (C): H 8.660 8.660 8.412 0.248 RESID 52 (R): N 121.000 121.000 117.853 3.147 RESID 52 (R): HA 4.680 4.680 4.560 0.120 RESID 52 (R): CA 55.300 55.300 54.067 1.233 RESID 52 (R): CB 33.100 33.100 33.738 -0.638 RESID 52 (R): H 7.980 7.980 7.267 0.713 RESID 53 (F): N 120.300 120.300 122.328 -2.028 RESID 53 (F): HA 5.040 5.040 4.487 0.553 RESID 53 (F): CA 56.100 56.100 58.002 -1.902 RESID 53 (F): CB 38.200 38.200 39.144 -0.944 RESID 53 (F): H 8.400 8.400 8.463 -0.063 RESID 54 (K): N 123.300 123.300 124.336 -1.036 RESID 54 (K): HA 4.260 4.260 4.196 0.064 RESID 54 (K): CA 57.500 57.500 56.351 1.149 RESID 54 (K): CB 34.200 34.200 32.575 1.625 RESID 54 (K): H 8.530 8.530 8.797 -0.267 RESID 55 (K): N 119.400 119.400 125.319 -5.919 RESID 55 (K): HA 4.110 4.110 4.027 0.083 RESID 55 (K): CA 56.500 56.500 56.863 -0.363 RESID 55 (K): CB 33.300 33.300 33.221 0.079 RESID 55 (K): H 8.440 8.440 8.439 0.001 RESID 56 (A): N 126.700 126.700 126.981 -0.281 RESID 56 (A): HA 3.930 3.930 4.041 -0.111 RESID 56 (A): CA 52.900 52.900 53.702 -0.802 RESID 56 (A): CB 18.100 18.100 18.233 -0.133 RESID 56 (A): H 8.930 8.930 8.571 0.359 RESID 57 (G): N 109.300 109.300 112.011 -2.711 RESID 57 (G): CA 45.100 45.100 44.789 0.310 RESID 57 (G): H 8.460 8.460 8.436 0.024 RESID 58 (T): N 117.200 117.200 120.121 -2.921 RESID 58 (T): HA 4.260 4.260 4.366 -0.106 RESID 58 (T): CA 63.300 63.300 63.826 -0.526 RESID 58 (T): CB 69.600 69.600 69.596 0.004 RESID 58 (T): H 7.660 7.660 7.718 -0.059 RESID 59 (V): N 130.400 130.400 127.285 3.115 RESID 59 (V): HA 3.900 3.900 4.150 -0.250 RESID 59 (V): CA 64.400 64.400 62.704 1.696 RESID 59 (V): CB 31.900 31.900 32.437 -0.537 RESID 59 (V): H 9.190 9.190 8.684 0.506 RESID 60 (C): N 121.800 121.800 126.530 -4.730 RESID 60 (C): HA 5.050 5.050 4.554 0.496 RESID 60 (C): CA 54.400 54.400 58.382 -3.982 RESID 60 (C): CB 43.000 43.000 27.195 15.805 RESID 60 (C): H 9.130 9.130 8.287 0.843 RESID 61 (R): N 124.100 124.100 118.783 5.317 RESID 61 (R): HA 4.360 4.360 4.628 -0.268 RESID 61 (R): H 7.580 7.580 7.434 0.146 RESID 62 (I): N 126.200 126.200 116.079 10.121 RESID 62 (I): HA 4.090 4.090 4.618 -0.528 RESID 62 (I): CA 60.300 60.300 61.296 -0.996 RESID 62 (I): CB 38.700 38.700 40.795 -2.095 RESID 62 (I): H 8.490 8.490 8.434 0.056 RESID 63 (A): N 129.400 129.400 132.955 -3.555 RESID 63 (A): HA 4.310 4.310 4.415 -0.105 RESID 63 (A): CA 51.900 51.900 54.556 -2.656 RESID 63 (A): CB 20.600 20.600 18.987 1.613 RESID 63 (A): H 8.100 8.100 8.693 -0.593 RESID 64 (R): N 120.500 120.500 118.569 1.931 RESID 64 (R): HA 4.290 4.290 4.415 -0.125 RESID 64 (R): CA 56.200 56.200 56.123 0.077 RESID 64 (R): CB 30.500 30.500 30.974 -0.474 RESID 64 (R): H 8.140 8.140 8.644 -0.504 RESID 65 (G): N 110.500 110.500 109.907 0.593 RESID 65 (G): CA 45.100 45.100 45.002 0.098 RESID 65 (G): H 8.040 8.040 7.878 0.162 RESID 66 (D): N 120.700 120.700 119.190 1.510 RESID 66 (D): HA 4.610 4.610 4.603 0.007 RESID 66 (D): CA 53.300 53.300 53.957 -0.657 RESID 66 (D): CB 37.600 37.600 40.845 -3.245 RESID 66 (D): H 8.380 8.380 6.995 1.385 RESID 67 (W): N 120.100 120.100 122.295 -2.195 RESID 67 (W): HA 4.760 4.760 5.128 -0.368 RESID 67 (W): CA 57.200 57.200 58.078 -0.878 RESID 67 (W): CB 29.100 29.100 29.654 -0.554 RESID 67 (W): H 7.950 7.950 7.554 0.396 RESID 68 (N): N 118.400 118.400 117.196 1.204 RESID 68 (N): HA 4.790 4.790 4.976 -0.186 RESID 68 (N): CA 52.800 52.800 53.592 -0.792 RESID 68 (N): CB 39.300 39.300 40.774 -1.474 RESID 68 (N): H 8.180 8.180 8.821 -0.641 RESID 69 (D): N 118.500 118.500 118.376 0.124 RESID 69 (D): HA 4.620 4.620 4.531 0.089 RESID 69 (D): CA 53.200 53.200 56.379 -3.179 RESID 69 (D): CB 38.000 38.000 41.348 -3.348 RESID 69 (D): H 8.130 8.130 8.417 -0.287 RESID 70 (D): N 120.500 120.500 120.715 -0.215 RESID 70 (D): HA 5.100 5.100 5.275 -0.175 RESID 70 (D): CA 52.500 52.500 52.832 -0.332 RESID 70 (D): CB 42.600 42.600 42.842 -0.242 RESID 70 (D): H 8.140 8.140 8.076 0.064 RESID 71 (Y): N 118.900 118.900 123.805 -4.905 RESID 71 (Y): HA 5.210 5.210 5.236 -0.026 RESID 71 (Y): CA 56.300 56.300 56.810 -0.510 RESID 71 (Y): CB 42.200 42.200 42.692 -0.492 RESID 71 (Y): H 8.450 8.450 8.408 0.042 RESID 72 (C): N 119.800 119.800 122.585 -2.785 RESID 72 (C): HA 4.900 4.900 4.520 0.380 RESID 72 (C): CA 53.400 53.400 59.402 -6.002 RESID 72 (C): CB 37.200 37.200 29.116 8.085 RESID 72 (C): H 9.330 9.330 8.799 0.531 RESID 73 (T): N 112.700 112.700 115.030 -2.330 RESID 73 (T): HA 4.440 4.440 4.435 0.005 RESID 73 (T): CA 62.300 62.300 60.665 1.635 RESID 73 (T): CB 71.300 71.300 69.028 2.272 RESID 73 (T): H 9.980 9.980 8.779 1.201 RESID 74 (G): N 111.500 111.500 110.890 0.610 RESID 74 (G): CA 45.300 45.300 46.675 -1.375 RESID 74 (G): H 8.530 8.530 7.691 0.839 RESID 75 (K): N 115.800 115.800 116.741 -0.941 RESID 75 (K): HA 4.090 4.090 4.639 -0.549 RESID 75 (K): CA 55.100 55.100 55.474 -0.374 RESID 75 (K): CB 34.200 34.200 34.622 -0.422 RESID 75 (K): H 7.880 7.880 7.518 0.362 RESID 76 (S): N 111.000 111.000 113.005 -2.005 RESID 76 (S): HA 4.200 4.200 3.828 0.372 RESID 76 (S): CA 61.300 61.300 56.675 4.625 RESID 76 (S): CB 64.300 64.300 63.435 0.865 RESID 76 (S): H 6.510 6.510 7.000 -0.490 RESID 77 (S): N 117.300 117.300 115.106 2.194 RESID 77 (S): HA 4.210 4.210 4.324 -0.114 RESID 77 (S): CA 59.800 59.800 58.616 1.184 RESID 77 (S): CB 64.400 64.400 63.520 0.881 RESID 77 (S): H 9.070 9.070 8.269 0.801 RESID 78 (D): N 122.100 122.100 122.027 0.073 RESID 78 (D): HA 4.950 4.950 4.783 0.167 RESID 78 (D): CA 52.400 52.400 53.936 -1.536 RESID 78 (D): CB 40.800 40.800 43.597 -2.797 RESID 78 (D): H 8.340 8.340 7.606 0.734 RESID 79 (C): N 122.300 122.300 122.989 -0.689 RESID 79 (C): HA 5.320 5.320 4.782 0.538 RESID 79 (C): CA 52.000 52.000 55.791 -3.791 RESID 79 (C): CB 39.300 39.300 27.572 11.729 RESID 79 (C): H 9.010 9.010 8.753 0.257 RESID 80 (P): HA 4.420 4.420 4.570 -0.150 RESID 80 (P): CA 63.500 63.500 63.111 0.389 RESID 80 (P): CB 32.400 32.400 32.246 0.154 RESID 81 (W): N 120.500 120.500 121.230 -0.730 RESID 81 (W): HA 4.550 4.550 4.671 -0.121 RESID 81 (W): CA 56.400 56.400 53.989 2.411 RESID 81 (W): CB 29.500 29.500 28.331 1.169 RESID 81 (W): H 8.400 8.400 8.427 -0.027 RESID 82 (N): N 120.400 120.400 115.573 4.827 RESID 82 (N): HA 4.750 4.750 4.426 0.324 RESID 82 (N): CA 53.100 53.100 53.770 -0.670 RESID 82 (N): CB 39.000 39.000 36.524 2.476 RESID 82 (N): H 8.040 8.040 8.406 -0.366 N HA C CA CB H RESID 3 (P): ----- -0.325 ----- 0.408 0.951 ----- RESID 4 (V): 7.772 -0.272 ----- 3.650 -3.351 0.240 RESID 5 (C): 9.197 0.321 ----- -6.553 ----- 0.414 RESID 6 (G): 6.171 ----- ----- ----- ----- 0.935 RESID 7 (N): 2.119 -0.114 ----- ----- ----- 0.397 RESID 8 (K): -1.504 -0.494 ----- -1.408 2.435 0.474 RESID 9 (I): 1.008 -0.044 ----- 0.187 ----- -0.163 RESID 10 (L): 11.286 0.103 ----- 1.556 ----- 0.593 RESID 11 (E): 11.372 0.744 ----- ----- -0.169 0.628 RESID 12 (Q): -0.463 0.078 ----- -0.387 2.220 -0.402 RESID 13 (G): 5.959 ----- ----- ----- ----- 0.573 RESID 14 (E): -1.316 0.465 ----- ----- -0.311 -0.012 RESID 15 (D): 4.301 0.191 ----- ----- ----- 0.552 RESID 16 (C): -1.318 -0.106 ----- -4.773 ----- -0.173 RESID 17 (D): -4.993 -0.172 ----- 2.068 ----- 0.002 RESID 18 (C): 4.130 0.320 ----- -1.311 16.855 0.678 RESID 19 (G): 0.344 ----- ----- ----- ----- -0.418 RESID 20 (S): 3.592 -0.101 ----- ----- -1.519 0.750 RESID 21 (P): ----- -0.151 ----- -2.321 ----- ----- RESID 22 (A): -0.816 -0.142 ----- 1.032 -0.930 -0.172 RESID 23 (N): -1.999 0.018 ----- 0.133 0.674 -0.296 RESID 24 (C): -0.702 0.483 ----- ----- 17.494 -0.256 RESID 25 (Q): 4.656 0.262 ----- -0.075 1.857 0.931 RESID 26 (D): -1.886 0.143 ----- ----- 0.356 0.280 RESID 27 (R): 1.166 0.049 ----- -0.467 -0.310 0.374 RESID 28 (C): 0.518 0.201 ----- -5.732 ----- 0.091 RESID 29 (C): -0.185 0.210 ----- ----- ----- -0.163 RESID 30 (N): 5.437 -0.278 ----- ----- -4.109 0.752 RESID 31 (A): -1.431 -0.287 ----- -0.296 0.762 0.277 RESID 32 (A): -5.615 0.195 ----- -0.556 0.593 0.028 RESID 33 (T): -6.741 0.151 ----- -1.018 1.008 0.071 RESID 34 (C): -3.136 -0.347 ----- ----- ----- 0.858 RESID 35 (K): 0.088 0.256 ----- 1.151 ----- -0.361 RESID 36 (L): -2.241 ----- ----- ----- ----- 0.069 RESID 37 (T): -2.615 -0.409 ----- 0.385 ----- -0.143 RESID 38 (P): ----- 0.084 ----- 0.316 ----- ----- RESID 39 (G): 0.720 ----- ----- 0.451 ----- 0.385 RESID 40 (S): -0.092 -0.190 ----- 0.270 -0.515 0.213 RESID 41 (Q): -1.457 -0.200 ----- -0.808 -1.756 0.724 RESID 42 (C): -0.001 0.396 ----- -3.579 ----- 0.281 RESID 43 (N): -0.911 0.239 ----- -1.024 ----- 0.125 RESID 44 (Y): -0.831 0.147 ----- -0.746 0.187 0.355 RESID 45 (G): -2.102 ----- ----- -0.312 ----- 0.361 RESID 46 (E): 0.594 0.230 ----- -0.738 -0.538 0.624 RESID 47 (C): -4.537 0.439 ----- -3.259 15.029 1.035 RESID 48 (C): 2.129 0.826 ----- -5.558 18.871 0.236 RESID 49 (D): 0.265 0.160 ----- -0.798 -0.243 1.444 RESID 50 (Q): 3.713 0.025 ----- -0.175 -0.578 0.564 RESID 51 (C): -7.593 0.490 ----- ----- 17.557 0.248 RESID 52 (R): 3.147 0.120 ----- 1.233 -0.638 0.713 RESID 53 (F): -2.028 0.553 ----- -1.902 -0.944 -0.063 RESID 54 (K): -1.036 0.064 ----- 1.149 1.625 -0.267 RESID 55 (K): -5.919 0.083 ----- -0.363 0.079 0.001 RESID 56 (A): -0.281 -0.111 ----- -0.802 -0.133 0.359 RESID 57 (G): -2.711 ----- ----- 0.310 ----- 0.024 RESID 58 (T): -2.921 -0.106 ----- -0.526 0.004 -0.059 RESID 59 (V): 3.115 -0.250 ----- 1.696 -0.537 0.506 RESID 60 (C): -4.730 0.496 ----- -3.982 15.805 0.843 RESID 61 (R): 5.317 -0.268 ----- ----- ----- 0.146 RESID 62 (I): 10.121 -0.528 ----- -0.996 -2.095 0.056 RESID 63 (A): -3.555 -0.105 ----- -2.656 1.613 -0.593 RESID 64 (R): 1.931 -0.125 ----- 0.077 -0.474 -0.504 RESID 65 (G): 0.593 ----- ----- 0.098 ----- 0.162 RESID 66 (D): 1.510 0.007 ----- -0.657 -3.245 1.385 RESID 67 (W): -2.195 -0.368 ----- -0.878 -0.554 0.396 RESID 68 (N): 1.204 -0.186 ----- -0.792 -1.474 -0.641 RESID 69 (D): 0.124 0.089 ----- -3.179 -3.348 -0.287 RESID 70 (D): -0.215 -0.175 ----- -0.332 -0.242 0.064 RESID 71 (Y): -4.905 -0.026 ----- -0.510 -0.492 0.042 RESID 72 (C): -2.785 0.380 ----- -6.002 8.085 0.531 RESID 73 (T): -2.330 0.005 ----- 1.635 2.272 1.201 RESID 74 (G): 0.610 ----- ----- -1.375 ----- 0.839 RESID 75 (K): -0.941 -0.549 ----- -0.374 -0.422 0.362 RESID 76 (S): -2.005 0.372 ----- 4.625 0.865 -0.490 RESID 77 (S): 2.194 -0.114 ----- 1.184 0.881 0.801 RESID 78 (D): 0.073 0.167 ----- -1.536 -2.797 0.734 RESID 79 (C): -0.689 0.538 ----- -3.791 11.729 0.257 RESID 80 (P): ----- -0.150 ----- 0.389 0.154 ----- RESID 81 (W): -0.730 -0.121 ----- 2.411 1.169 -0.027 RESID 82 (N): 4.827 0.324 ----- -0.670 2.476 -0.366 DATA CS_STAT_INFO N RMS: 3.897 ppm Count: 76 Average Difference: -0.353 +/- 3.906 ppm DATA CS_STAT_INFO HA RMS: 0.349 ppm Count: 88 Average Difference: -0.095 +/- 0.338 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.270 ppm Count: 65 Average Difference: 0.771 +/- 2.151 ppm DATA CS_STAT_INFO CB RMS: 6.153 ppm Count: 54 Average Difference: -2.072 +/- 5.848 ppm DATA CS_STAT_INFO HN RMS: 0.529 ppm Count: 76 Average Difference: -0.265 +/- 0.461 ppm ############################################################################ For conformer 29: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.820 4.820 4.684 0.136 RESID 2 (P): CA 61.900 61.900 62.247 -0.347 RESID 3 (P): HA 4.110 4.110 4.555 -0.445 RESID 3 (P): CA 63.200 63.200 62.416 0.784 RESID 3 (P): CB 30.800 30.800 30.911 -0.111 RESID 4 (V): N 121.900 121.900 118.421 3.479 RESID 4 (V): HA 4.180 4.180 4.387 -0.207 RESID 4 (V): CA 62.700 62.700 60.041 2.659 RESID 4 (V): CB 31.800 31.800 33.201 -1.401 RESID 4 (V): H 8.200 8.200 7.585 0.615 RESID 5 (C): N 133.000 133.000 128.177 4.823 RESID 5 (C): HA 5.000 5.000 4.601 0.399 RESID 5 (C): CA 53.100 53.100 59.136 -6.036 RESID 5 (C): H 9.470 9.470 8.973 0.497 RESID 6 (G): N 121.200 121.200 118.773 2.427 RESID 6 (G): H 9.580 9.580 9.492 0.088 RESID 7 (N): N 120.500 120.500 118.475 2.025 RESID 7 (N): HA 4.730 4.730 4.727 0.003 RESID 7 (N): H 8.270 8.270 8.209 0.061 RESID 8 (K): N 113.600 113.600 116.933 -3.333 RESID 8 (K): HA 3.380 3.380 3.984 -0.604 RESID 8 (K): CA 56.800 56.800 57.823 -1.023 RESID 8 (K): CB 33.000 33.000 31.321 1.679 RESID 8 (K): H 8.800 8.800 7.943 0.857 RESID 9 (I): N 119.200 119.200 119.573 -0.373 RESID 9 (I): HA 4.240 4.240 4.296 -0.056 RESID 9 (I): CA 59.700 59.700 58.174 1.526 RESID 9 (I): H 7.500 7.500 7.545 -0.045 RESID 10 (L): N 135.300 135.300 129.977 5.323 RESID 10 (L): HA 4.510 4.510 4.465 0.045 RESID 10 (L): CA 55.700 55.700 54.921 0.779 RESID 10 (L): H 9.270 9.270 8.800 0.470 RESID 11 (E): N 131.700 131.700 120.204 11.496 RESID 11 (E): HA 4.610 4.610 4.465 0.145 RESID 11 (E): CB 29.100 29.100 31.861 -2.761 RESID 11 (E): H 9.070 9.070 8.304 0.766 RESID 12 (Q): N 120.500 120.500 121.924 -1.424 RESID 12 (Q): HA 4.060 4.060 4.179 -0.119 RESID 12 (Q): CA 57.800 57.800 55.396 2.404 RESID 12 (Q): CB 29.700 29.700 27.497 2.203 RESID 12 (Q): H 8.420 8.420 8.184 0.236 RESID 13 (G): N 113.400 113.400 110.911 2.489 RESID 13 (G): H 8.840 8.840 8.848 -0.008 RESID 14 (E): N 119.900 119.900 118.857 1.043 RESID 14 (E): HA 4.640 4.640 4.448 0.192 RESID 14 (E): CB 29.800 29.800 30.532 -0.732 RESID 14 (E): H 8.180 8.180 7.946 0.234 RESID 15 (D): N 119.300 119.300 115.535 3.765 RESID 15 (D): HA 4.790 4.790 4.472 0.318 RESID 15 (D): H 8.790 8.790 8.754 0.036 RESID 16 (C): N 114.200 114.200 116.453 -2.253 RESID 16 (C): HA 4.400 4.400 4.493 -0.093 RESID 16 (C): CA 53.900 53.900 58.141 -4.241 RESID 16 (C): H 7.780 7.780 7.986 -0.206 RESID 17 (D): N 116.500 116.500 119.254 -2.754 RESID 17 (D): HA 4.610 4.610 4.972 -0.362 RESID 17 (D): CA 55.300 55.300 52.669 2.631 RESID 17 (D): H 8.240 8.240 7.819 0.421 RESID 18 (C): N 121.400 121.400 119.778 1.622 RESID 18 (C): HA 5.180 5.180 4.861 0.319 RESID 18 (C): CA 54.500 54.500 58.316 -3.816 RESID 18 (C): CB 47.900 47.900 30.725 17.175 RESID 18 (C): H 9.110 9.110 8.484 0.626 RESID 19 (G): N 109.200 109.200 110.632 -1.432 RESID 19 (G): H 8.350 8.350 8.698 -0.348 RESID 20 (S): N 117.000 117.000 114.511 2.489 RESID 20 (S): HA 4.790 4.790 4.756 0.034 RESID 20 (S): CB 62.800 62.800 64.790 -1.990 RESID 20 (S): H 8.630 8.630 7.734 0.896 RESID 21 (P): HA 4.120 4.120 4.235 -0.115 RESID 21 (P): CA 63.100 63.100 65.534 -2.434 RESID 22 (A): N 116.400 116.400 117.212 -0.812 RESID 22 (A): HA 4.190 4.190 4.312 -0.122 RESID 22 (A): CA 54.100 54.100 53.480 0.620 RESID 22 (A): CB 18.700 18.700 19.070 -0.370 RESID 22 (A): H 8.020 8.020 7.856 0.164 RESID 23 (N): N 113.600 113.600 117.436 -3.836 RESID 23 (N): HA 4.880 4.880 4.805 0.075 RESID 23 (N): CA 53.000 53.000 52.323 0.677 RESID 23 (N): CB 40.500 40.500 39.892 0.608 RESID 23 (N): H 7.620 7.620 8.052 -0.432 RESID 24 (C): N 121.000 121.000 122.081 -1.081 RESID 24 (C): HA 4.770 4.770 4.341 0.429 RESID 24 (C): CB 42.600 42.600 25.194 17.406 RESID 24 (C): H 7.790 7.790 8.077 -0.287 RESID 25 (Q): N 129.500 129.500 127.723 1.777 RESID 25 (Q): HA 4.610 4.610 4.305 0.305 RESID 25 (Q): CA 55.400 55.400 55.414 -0.014 RESID 25 (Q): CB 29.700 29.700 27.348 2.352 RESID 25 (Q): H 9.270 9.270 8.377 0.893 RESID 26 (D): N 119.600 119.600 121.436 -1.836 RESID 26 (D): HA 4.890 4.890 4.838 0.052 RESID 26 (D): CB 42.700 42.700 41.992 0.708 RESID 26 (D): H 7.670 7.670 7.812 -0.142 RESID 27 (R): N 125.100 125.100 122.003 3.097 RESID 27 (R): HA 4.230 4.230 4.074 0.156 RESID 27 (R): CA 57.600 57.600 58.312 -0.712 RESID 27 (R): CB 29.700 29.700 30.292 -0.592 RESID 27 (R): H 9.050 9.050 8.579 0.471 RESID 28 (C): N 115.300 115.300 115.660 -0.360 RESID 28 (C): HA 4.740 4.740 4.471 0.269 RESID 28 (C): CA 52.600 52.600 58.204 -5.604 RESID 28 (C): H 7.880 7.880 7.987 -0.107 RESID 29 (C): N 118.400 118.400 117.772 0.628 RESID 29 (C): HA 4.790 4.790 4.609 0.181 RESID 29 (C): H 7.650 7.650 7.637 0.013 RESID 30 (N): N 127.300 127.300 121.167 6.133 RESID 30 (N): HA 4.690 4.690 4.979 -0.289 RESID 30 (N): CB 37.600 37.600 41.701 -4.101 RESID 30 (N): H 9.040 9.040 8.055 0.985 RESID 31 (A): N 128.800 128.800 129.751 -0.951 RESID 31 (A): HA 4.310 4.310 4.602 -0.292 RESID 31 (A): CA 54.200 54.200 54.385 -0.185 RESID 31 (A): CB 19.700 19.700 18.819 0.881 RESID 31 (A): H 8.510 8.510 8.644 -0.134 RESID 32 (A): N 113.300 113.300 120.370 -7.070 RESID 32 (A): HA 4.220 4.220 4.059 0.161 RESID 32 (A): CA 53.700 53.700 54.455 -0.755 RESID 32 (A): CB 19.300 19.300 18.976 0.324 RESID 32 (A): H 8.150 8.150 8.214 -0.064 RESID 33 (T): N 104.100 104.100 109.595 -5.495 RESID 33 (T): HA 4.540 4.540 4.465 0.075 RESID 33 (T): CA 60.500 60.500 61.513 -1.013 RESID 33 (T): CB 70.900 70.900 70.105 0.795 RESID 33 (T): H 7.420 7.420 7.283 0.137 RESID 34 (C): N 115.600 115.600 120.657 -5.057 RESID 34 (C): HA 3.960 3.960 4.197 -0.237 RESID 34 (C): H 8.990 8.990 8.076 0.914 RESID 35 (K): N 115.000 115.000 116.972 -1.972 RESID 35 (K): HA 4.850 4.850 4.793 0.057 RESID 35 (K): CA 55.100 55.100 55.002 0.097 RESID 35 (K): H 7.310 7.310 7.721 -0.411 RESID 36 (L): N 119.000 119.000 122.517 -3.517 RESID 36 (L): H 8.630 8.630 8.673 -0.043 RESID 37 (T): N 113.100 113.100 117.177 -4.077 RESID 37 (T): HA 4.250 4.250 4.598 -0.348 RESID 37 (T): CA 59.700 59.700 59.081 0.619 RESID 37 (T): H 8.120 8.120 8.440 -0.320 RESID 38 (P): HA 4.380 4.380 4.297 0.083 RESID 38 (P): CA 64.700 64.700 64.346 0.354 RESID 39 (G): N 113.100 113.100 112.850 0.250 RESID 39 (G): CA 45.100 45.100 44.715 0.385 RESID 39 (G): H 8.820 8.820 8.431 0.389 RESID 40 (S): N 117.600 117.600 117.529 0.071 RESID 40 (S): HA 4.520 4.520 4.659 -0.139 RESID 40 (S): CA 59.000 59.000 58.438 0.562 RESID 40 (S): CB 63.700 63.700 64.110 -0.410 RESID 40 (S): H 8.200 8.200 7.811 0.389 RESID 41 (Q): N 120.700 120.700 124.200 -3.500 RESID 41 (Q): HA 4.070 4.070 4.300 -0.230 RESID 41 (Q): CA 55.100 55.100 55.862 -0.762 RESID 41 (Q): CB 30.100 30.100 29.773 0.327 RESID 41 (Q): H 9.150 9.150 8.903 0.247 RESID 42 (C): N 113.300 113.300 112.311 0.989 RESID 42 (C): HA 4.530 4.530 4.314 0.216 RESID 42 (C): CA 53.600 53.600 58.976 -5.376 RESID 42 (C): H 7.630 7.630 7.729 -0.099 RESID 43 (N): N 115.000 115.000 119.686 -4.686 RESID 43 (N): HA 4.880 4.880 4.309 0.571 RESID 43 (N): CA 53.000 53.000 55.498 -2.498 RESID 43 (N): H 8.840 8.840 8.802 0.038 RESID 44 (Y): N 117.400 117.400 115.969 1.431 RESID 44 (Y): HA 4.920 4.920 4.507 0.413 RESID 44 (Y): CA 56.100 56.100 58.150 -2.050 RESID 44 (Y): CB 41.000 41.000 39.725 1.275 RESID 44 (Y): H 7.780 7.780 7.926 -0.146 RESID 45 (G): N 109.700 109.700 109.855 -0.155 RESID 45 (G): CA 44.300 44.300 44.534 -0.234 RESID 45 (G): H 8.130 8.130 7.953 0.177 RESID 46 (E): N 120.800 120.800 119.013 1.787 RESID 46 (E): HA 4.300 4.300 4.062 0.238 RESID 46 (E): CA 58.500 58.500 59.333 -0.833 RESID 46 (E): CB 29.300 29.300 29.877 -0.577 RESID 46 (E): H 9.240 9.240 8.328 0.912 RESID 47 (C): N 112.400 112.400 116.274 -3.874 RESID 47 (C): HA 4.860 4.860 4.413 0.447 RESID 47 (C): CA 57.100 57.100 60.537 -3.437 RESID 47 (C): CB 41.200 41.200 26.392 14.808 RESID 47 (C): H 8.540 8.540 7.473 1.067 RESID 48 (C): N 123.200 123.200 120.605 2.595 RESID 48 (C): HA 5.170 5.170 4.376 0.794 RESID 48 (C): CA 54.700 54.700 61.140 -6.440 RESID 48 (C): CB 45.700 45.700 27.191 18.509 RESID 48 (C): H 7.850 7.850 8.138 -0.288 RESID 49 (D): N 127.700 127.700 126.529 1.171 RESID 49 (D): HA 4.930 4.930 4.680 0.250 RESID 49 (D): CA 53.500 53.500 54.315 -0.815 RESID 49 (D): CB 42.400 42.400 42.046 0.354 RESID 49 (D): H 9.700 9.700 8.074 1.626 RESID 50 (Q): N 126.800 126.800 121.686 5.114 RESID 50 (Q): HA 3.950 3.950 3.971 -0.021 RESID 50 (Q): CA 56.800 56.800 56.783 0.017 RESID 50 (Q): CB 26.500 26.500 25.917 0.583 RESID 50 (Q): H 9.500 9.500 9.079 0.421 RESID 51 (C): N 105.800 105.800 113.147 -7.347 RESID 51 (C): HA 4.640 4.640 4.077 0.563 RESID 51 (C): CB 43.200 43.200 25.466 17.734 RESID 51 (C): H 8.660 8.660 8.611 0.049 RESID 52 (R): N 121.000 121.000 117.834 3.166 RESID 52 (R): HA 4.680 4.680 4.490 0.190 RESID 52 (R): CA 55.300 55.300 54.126 1.174 RESID 52 (R): CB 33.100 33.100 34.236 -1.136 RESID 52 (R): H 7.980 7.980 7.162 0.818 RESID 53 (F): N 120.300 120.300 122.171 -1.871 RESID 53 (F): HA 5.040 5.040 4.528 0.512 RESID 53 (F): CA 56.100 56.100 57.848 -1.748 RESID 53 (F): CB 38.200 38.200 39.205 -1.005 RESID 53 (F): H 8.400 8.400 8.436 -0.036 RESID 54 (K): N 123.300 123.300 124.803 -1.503 RESID 54 (K): HA 4.260 4.260 4.229 0.031 RESID 54 (K): CA 57.500 57.500 56.234 1.266 RESID 54 (K): CB 34.200 34.200 32.635 1.565 RESID 54 (K): H 8.530 8.530 8.824 -0.294 RESID 55 (K): N 119.400 119.400 125.469 -6.069 RESID 55 (K): HA 4.110 4.110 4.024 0.086 RESID 55 (K): CA 56.500 56.500 56.633 -0.133 RESID 55 (K): CB 33.300 33.300 33.335 -0.035 RESID 55 (K): H 8.440 8.440 8.561 -0.121 RESID 56 (A): N 126.700 126.700 127.871 -1.171 RESID 56 (A): HA 3.930 3.930 4.014 -0.084 RESID 56 (A): CA 52.900 52.900 53.694 -0.794 RESID 56 (A): CB 18.100 18.100 18.524 -0.424 RESID 56 (A): H 8.930 8.930 8.673 0.257 RESID 57 (G): N 109.300 109.300 112.016 -2.716 RESID 57 (G): CA 45.100 45.100 44.791 0.309 RESID 57 (G): H 8.460 8.460 8.435 0.025 RESID 58 (T): N 117.200 117.200 119.754 -2.554 RESID 58 (T): HA 4.260 4.260 4.409 -0.149 RESID 58 (T): CA 63.300 63.300 63.502 -0.202 RESID 58 (T): CB 69.600 69.600 69.409 0.191 RESID 58 (T): H 7.660 7.660 7.758 -0.098 RESID 59 (V): N 130.400 130.400 126.159 4.241 RESID 59 (V): HA 3.900 3.900 4.033 -0.133 RESID 59 (V): CA 64.400 64.400 62.459 1.941 RESID 59 (V): CB 31.900 31.900 31.933 -0.033 RESID 59 (V): H 9.190 9.190 8.743 0.447 RESID 60 (C): N 121.800 121.800 126.055 -4.255 RESID 60 (C): HA 5.050 5.050 4.519 0.531 RESID 60 (C): CA 54.400 54.400 58.325 -3.925 RESID 60 (C): CB 43.000 43.000 27.532 15.468 RESID 60 (C): H 9.130 9.130 8.206 0.924 RESID 61 (R): N 124.100 124.100 119.542 4.558 RESID 61 (R): HA 4.360 4.360 4.620 -0.260 RESID 61 (R): H 7.580 7.580 7.436 0.144 RESID 62 (I): N 126.200 126.200 118.995 7.205 RESID 62 (I): HA 4.090 4.090 4.601 -0.511 RESID 62 (I): CA 60.300 60.300 60.070 0.230 RESID 62 (I): CB 38.700 38.700 40.385 -1.685 RESID 62 (I): H 8.490 8.490 8.514 -0.024 RESID 63 (A): N 129.400 129.400 131.443 -2.043 RESID 63 (A): HA 4.310 4.310 4.342 -0.032 RESID 63 (A): CA 51.900 51.900 54.262 -2.362 RESID 63 (A): CB 20.600 20.600 19.730 0.870 RESID 63 (A): H 8.100 8.100 8.794 -0.694 RESID 64 (R): N 120.500 120.500 118.715 1.785 RESID 64 (R): HA 4.290 4.290 4.452 -0.162 RESID 64 (R): CA 56.200 56.200 56.620 -0.420 RESID 64 (R): CB 30.500 30.500 30.212 0.288 RESID 64 (R): H 8.140 8.140 8.698 -0.558 RESID 65 (G): N 110.500 110.500 110.571 -0.071 RESID 65 (G): CA 45.100 45.100 44.750 0.350 RESID 65 (G): H 8.040 8.040 8.244 -0.204 RESID 66 (D): N 120.700 120.700 119.827 0.873 RESID 66 (D): HA 4.610 4.610 4.542 0.069 RESID 66 (D): CA 53.300 53.300 53.925 -0.625 RESID 66 (D): CB 37.600 37.600 41.095 -3.495 RESID 66 (D): H 8.380 8.380 6.985 1.395 RESID 67 (W): N 120.100 120.100 123.484 -3.384 RESID 67 (W): HA 4.760 4.760 4.780 -0.020 RESID 67 (W): CA 57.200 57.200 58.226 -1.026 RESID 67 (W): CB 29.100 29.100 29.637 -0.537 RESID 67 (W): H 7.950 7.950 7.591 0.359 RESID 68 (N): N 118.400 118.400 118.408 -0.008 RESID 68 (N): HA 4.790 4.790 4.784 0.006 RESID 68 (N): CA 52.800 52.800 53.360 -0.560 RESID 68 (N): CB 39.300 39.300 39.758 -0.458 RESID 68 (N): H 8.180 8.180 8.434 -0.254 RESID 69 (D): N 118.500 118.500 117.787 0.713 RESID 69 (D): HA 4.620 4.620 4.471 0.149 RESID 69 (D): CA 53.200 53.200 55.631 -2.431 RESID 69 (D): CB 38.000 38.000 40.785 -2.785 RESID 69 (D): H 8.130 8.130 8.215 -0.085 RESID 70 (D): N 120.500 120.500 120.846 -0.346 RESID 70 (D): HA 5.100 5.100 5.380 -0.280 RESID 70 (D): CA 52.500 52.500 52.908 -0.408 RESID 70 (D): CB 42.600 42.600 43.012 -0.412 RESID 70 (D): H 8.140 8.140 8.120 0.020 RESID 71 (Y): N 118.900 118.900 123.990 -5.090 RESID 71 (Y): HA 5.210 5.210 5.181 0.029 RESID 71 (Y): CA 56.300 56.300 56.906 -0.605 RESID 71 (Y): CB 42.200 42.200 42.723 -0.523 RESID 71 (Y): H 8.450 8.450 8.472 -0.022 RESID 72 (C): N 119.800 119.800 122.728 -2.928 RESID 72 (C): HA 4.900 4.900 4.420 0.480 RESID 72 (C): CA 53.400 53.400 59.882 -6.482 RESID 72 (C): CB 37.200 37.200 29.076 8.124 RESID 72 (C): H 9.330 9.330 8.841 0.489 RESID 73 (T): N 112.700 112.700 114.957 -2.257 RESID 73 (T): HA 4.440 4.440 4.443 -0.003 RESID 73 (T): CA 62.300 62.300 60.768 1.532 RESID 73 (T): CB 71.300 71.300 69.150 2.151 RESID 73 (T): H 9.980 9.980 8.726 1.254 RESID 74 (G): N 111.500 111.500 111.011 0.489 RESID 74 (G): CA 45.300 45.300 46.715 -1.415 RESID 74 (G): H 8.530 8.530 7.807 0.723 RESID 75 (K): N 115.800 115.800 115.496 0.304 RESID 75 (K): HA 4.090 4.090 4.641 -0.551 RESID 75 (K): CA 55.100 55.100 55.795 -0.696 RESID 75 (K): CB 34.200 34.200 34.872 -0.672 RESID 75 (K): H 7.880 7.880 7.513 0.367 RESID 76 (S): N 111.000 111.000 113.945 -2.945 RESID 76 (S): HA 4.200 4.200 4.081 0.119 RESID 76 (S): CA 61.300 61.300 57.158 4.142 RESID 76 (S): CB 64.300 64.300 66.047 -1.747 RESID 76 (S): H 6.510 6.510 7.073 -0.563 RESID 77 (S): N 117.300 117.300 115.779 1.521 RESID 77 (S): HA 4.210 4.210 4.322 -0.112 RESID 77 (S): CA 59.800 59.800 58.901 0.899 RESID 77 (S): CB 64.400 64.400 63.649 0.751 RESID 77 (S): H 9.070 9.070 8.487 0.583 RESID 78 (D): N 122.100 122.100 121.741 0.359 RESID 78 (D): HA 4.950 4.950 4.811 0.139 RESID 78 (D): CA 52.400 52.400 53.752 -1.351 RESID 78 (D): CB 40.800 40.800 44.055 -3.255 RESID 78 (D): H 8.340 8.340 7.628 0.712 RESID 79 (C): N 122.300 122.300 122.562 -0.262 RESID 79 (C): HA 5.320 5.320 4.815 0.505 RESID 79 (C): CA 52.000 52.000 55.772 -3.772 RESID 79 (C): CB 39.300 39.300 28.048 11.252 RESID 79 (C): H 9.010 9.010 8.624 0.386 RESID 80 (P): HA 4.420 4.420 4.645 -0.225 RESID 80 (P): CA 63.500 63.500 63.112 0.388 RESID 80 (P): CB 32.400 32.400 32.285 0.115 RESID 81 (W): N 120.500 120.500 121.682 -1.182 RESID 81 (W): HA 4.550 4.550 4.783 -0.233 RESID 81 (W): CA 56.400 56.400 54.182 2.217 RESID 81 (W): CB 29.500 29.500 28.867 0.633 RESID 81 (W): H 8.400 8.400 8.613 -0.213 RESID 82 (N): N 120.400 120.400 118.008 2.392 RESID 82 (N): HA 4.750 4.750 4.348 0.402 RESID 82 (N): CA 53.100 53.100 54.055 -0.955 RESID 82 (N): CB 39.000 39.000 37.285 1.715 RESID 82 (N): H 8.040 8.040 8.415 -0.375 N HA C CA CB H RESID 3 (P): ----- -0.445 ----- 0.784 -0.111 ----- RESID 4 (V): 3.479 -0.207 ----- 2.659 -1.401 0.615 RESID 5 (C): 4.823 0.399 ----- -6.036 ----- 0.497 RESID 6 (G): 2.427 ----- ----- ----- ----- 0.088 RESID 7 (N): 2.025 0.003 ----- ----- ----- 0.061 RESID 8 (K): -3.333 -0.604 ----- -1.023 1.679 0.857 RESID 9 (I): -0.373 -0.056 ----- 1.526 ----- -0.045 RESID 10 (L): 5.323 0.045 ----- 0.779 ----- 0.470 RESID 11 (E): 11.496 0.145 ----- ----- -2.761 0.766 RESID 12 (Q): -1.424 -0.119 ----- 2.404 2.203 0.236 RESID 13 (G): 2.489 ----- ----- ----- ----- -0.008 RESID 14 (E): 1.043 0.192 ----- ----- -0.732 0.234 RESID 15 (D): 3.765 0.318 ----- ----- ----- 0.036 RESID 16 (C): -2.253 -0.093 ----- -4.241 ----- -0.206 RESID 17 (D): -2.754 -0.362 ----- 2.631 ----- 0.421 RESID 18 (C): 1.622 0.319 ----- -3.816 17.175 0.626 RESID 19 (G): -1.432 ----- ----- ----- ----- -0.348 RESID 20 (S): 2.489 0.034 ----- ----- -1.990 0.896 RESID 21 (P): ----- -0.115 ----- -2.434 ----- ----- RESID 22 (A): -0.812 -0.122 ----- 0.620 -0.370 0.164 RESID 23 (N): -3.836 0.075 ----- 0.677 0.608 -0.432 RESID 24 (C): -1.081 0.429 ----- ----- 17.406 -0.287 RESID 25 (Q): 1.777 0.305 ----- -0.014 2.352 0.893 RESID 26 (D): -1.836 0.052 ----- ----- 0.708 -0.142 RESID 27 (R): 3.097 0.156 ----- -0.712 -0.592 0.471 RESID 28 (C): -0.360 0.269 ----- -5.604 ----- -0.107 RESID 29 (C): 0.628 0.181 ----- ----- ----- 0.013 RESID 30 (N): 6.133 -0.289 ----- ----- -4.101 0.985 RESID 31 (A): -0.951 -0.292 ----- -0.185 0.881 -0.134 RESID 32 (A): -7.070 0.161 ----- -0.755 0.324 -0.064 RESID 33 (T): -5.495 0.075 ----- -1.013 0.795 0.137 RESID 34 (C): -5.057 -0.237 ----- ----- ----- 0.914 RESID 35 (K): -1.972 0.057 ----- 0.097 ----- -0.411 RESID 36 (L): -3.517 ----- ----- ----- ----- -0.043 RESID 37 (T): -4.077 -0.348 ----- 0.619 ----- -0.320 RESID 38 (P): ----- 0.083 ----- 0.354 ----- ----- RESID 39 (G): 0.250 ----- ----- 0.385 ----- 0.389 RESID 40 (S): 0.071 -0.139 ----- 0.562 -0.410 0.389 RESID 41 (Q): -3.500 -0.230 ----- -0.762 0.327 0.247 RESID 42 (C): 0.989 0.216 ----- -5.376 ----- -0.099 RESID 43 (N): -4.686 0.571 ----- -2.498 ----- 0.038 RESID 44 (Y): 1.431 0.413 ----- -2.050 1.275 -0.146 RESID 45 (G): -0.155 ----- ----- -0.234 ----- 0.177 RESID 46 (E): 1.787 0.238 ----- -0.833 -0.577 0.912 RESID 47 (C): -3.874 0.447 ----- -3.437 14.808 1.067 RESID 48 (C): 2.595 0.794 ----- -6.440 18.509 -0.288 RESID 49 (D): 1.171 0.250 ----- -0.815 0.354 1.626 RESID 50 (Q): 5.114 -0.021 ----- 0.017 0.583 0.421 RESID 51 (C): -7.347 0.563 ----- ----- 17.734 0.049 RESID 52 (R): 3.166 0.190 ----- 1.174 -1.136 0.818 RESID 53 (F): -1.871 0.512 ----- -1.748 -1.005 -0.036 RESID 54 (K): -1.503 0.031 ----- 1.266 1.565 -0.294 RESID 55 (K): -6.069 0.086 ----- -0.133 -0.035 -0.121 RESID 56 (A): -1.171 -0.084 ----- -0.794 -0.424 0.257 RESID 57 (G): -2.716 ----- ----- 0.309 ----- 0.025 RESID 58 (T): -2.554 -0.149 ----- -0.202 0.191 -0.098 RESID 59 (V): 4.241 -0.133 ----- 1.941 -0.033 0.447 RESID 60 (C): -4.255 0.531 ----- -3.925 15.468 0.924 RESID 61 (R): 4.558 -0.260 ----- ----- ----- 0.144 RESID 62 (I): 7.205 -0.511 ----- 0.230 -1.685 -0.024 RESID 63 (A): -2.043 -0.032 ----- -2.362 0.870 -0.694 RESID 64 (R): 1.785 -0.162 ----- -0.420 0.288 -0.558 RESID 65 (G): -0.071 ----- ----- 0.350 ----- -0.204 RESID 66 (D): 0.873 0.069 ----- -0.625 -3.495 1.395 RESID 67 (W): -3.384 -0.020 ----- -1.026 -0.537 0.359 RESID 68 (N): -0.008 0.006 ----- -0.560 -0.458 -0.254 RESID 69 (D): 0.713 0.149 ----- -2.431 -2.785 -0.085 RESID 70 (D): -0.346 -0.280 ----- -0.408 -0.412 0.020 RESID 71 (Y): -5.090 0.029 ----- -0.605 -0.523 -0.022 RESID 72 (C): -2.928 0.480 ----- -6.482 8.124 0.489 RESID 73 (T): -2.257 -0.003 ----- 1.532 2.151 1.254 RESID 74 (G): 0.489 ----- ----- -1.415 ----- 0.723 RESID 75 (K): 0.304 -0.551 ----- -0.696 -0.672 0.367 RESID 76 (S): -2.945 0.119 ----- 4.142 -1.747 -0.563 RESID 77 (S): 1.521 -0.112 ----- 0.899 0.751 0.583 RESID 78 (D): 0.359 0.139 ----- -1.351 -3.255 0.712 RESID 79 (C): -0.262 0.505 ----- -3.772 11.252 0.386 RESID 80 (P): ----- -0.225 ----- 0.388 0.115 ----- RESID 81 (W): -1.182 -0.233 ----- 2.217 0.633 -0.213 RESID 82 (N): 2.392 0.402 ----- -0.955 1.715 -0.375 DATA CS_STAT_INFO N RMS: 3.390 ppm Count: 76 Average Difference: 0.187 +/- 3.407 ppm DATA CS_STAT_INFO HA RMS: 0.352 ppm Count: 88 Average Difference: -0.109 +/- 0.336 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.341 ppm Count: 65 Average Difference: 0.769 +/- 2.229 ppm DATA CS_STAT_INFO CB RMS: 6.098 ppm Count: 54 Average Difference: -2.030 +/- 5.804 ppm DATA CS_STAT_INFO HN RMS: 0.532 ppm Count: 76 Average Difference: -0.223 +/- 0.485 ppm ############################################################################ For conformer 30: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.820 4.820 4.782 0.038 RESID 2 (P): CA 61.900 61.900 61.495 0.405 RESID 3 (P): HA 4.110 4.110 4.512 -0.402 RESID 3 (P): CA 63.200 63.200 62.193 1.007 RESID 3 (P): CB 30.800 30.800 31.109 -0.309 RESID 4 (V): N 121.900 121.900 119.929 1.971 RESID 4 (V): HA 4.180 4.180 4.307 -0.127 RESID 4 (V): CA 62.700 62.700 60.033 2.667 RESID 4 (V): CB 31.800 31.800 32.629 -0.829 RESID 4 (V): H 8.200 8.200 7.605 0.595 RESID 5 (C): N 133.000 133.000 127.492 5.508 RESID 5 (C): HA 5.000 5.000 4.660 0.340 RESID 5 (C): CA 53.100 53.100 59.002 -5.902 RESID 5 (C): H 9.470 9.470 8.652 0.818 RESID 6 (G): N 121.200 121.200 118.736 2.464 RESID 6 (G): H 9.580 9.580 9.277 0.303 RESID 7 (N): N 120.500 120.500 117.687 2.813 RESID 7 (N): HA 4.730 4.730 4.814 -0.084 RESID 7 (N): H 8.270 8.270 8.264 0.006 RESID 8 (K): N 113.600 113.600 116.160 -2.560 RESID 8 (K): HA 3.380 3.380 4.021 -0.641 RESID 8 (K): CA 56.800 56.800 57.963 -1.163 RESID 8 (K): CB 33.000 33.000 31.363 1.637 RESID 8 (K): H 8.800 8.800 8.076 0.724 RESID 9 (I): N 119.200 119.200 119.206 -0.006 RESID 9 (I): HA 4.240 4.240 4.253 -0.013 RESID 9 (I): CA 59.700 59.700 59.778 -0.078 RESID 9 (I): H 7.500 7.500 7.633 -0.133 RESID 10 (L): N 135.300 135.300 126.609 8.691 RESID 10 (L): HA 4.510 4.510 4.641 -0.131 RESID 10 (L): CA 55.700 55.700 54.432 1.268 RESID 10 (L): H 9.270 9.270 8.754 0.516 RESID 11 (E): N 131.700 131.700 119.137 12.563 RESID 11 (E): HA 4.610 4.610 4.416 0.194 RESID 11 (E): CB 29.100 29.100 31.811 -2.711 RESID 11 (E): H 9.070 9.070 8.120 0.950 RESID 12 (Q): N 120.500 120.500 121.861 -1.361 RESID 12 (Q): HA 4.060 4.060 4.156 -0.096 RESID 12 (Q): CA 57.800 57.800 55.422 2.378 RESID 12 (Q): CB 29.700 29.700 27.432 2.268 RESID 12 (Q): H 8.420 8.420 8.194 0.226 RESID 13 (G): N 113.400 113.400 110.926 2.474 RESID 13 (G): H 8.840 8.840 8.832 0.008 RESID 14 (E): N 119.900 119.900 117.580 2.320 RESID 14 (E): HA 4.640 4.640 4.485 0.155 RESID 14 (E): CB 29.800 29.800 30.924 -1.124 RESID 14 (E): H 8.180 8.180 8.049 0.131 RESID 15 (D): N 119.300 119.300 115.726 3.574 RESID 15 (D): HA 4.790 4.790 4.612 0.178 RESID 15 (D): H 8.790 8.790 8.854 -0.064 RESID 16 (C): N 114.200 114.200 115.645 -1.445 RESID 16 (C): HA 4.400 4.400 4.509 -0.109 RESID 16 (C): CA 53.900 53.900 58.224 -4.324 RESID 16 (C): H 7.780 7.780 8.104 -0.324 RESID 17 (D): N 116.500 116.500 118.831 -2.331 RESID 17 (D): HA 4.610 4.610 5.057 -0.447 RESID 17 (D): CA 55.300 55.300 52.856 2.444 RESID 17 (D): H 8.240 8.240 7.989 0.251 RESID 18 (C): N 121.400 121.400 120.502 0.898 RESID 18 (C): HA 5.180 5.180 4.938 0.242 RESID 18 (C): CA 54.500 54.500 58.347 -3.847 RESID 18 (C): CB 47.900 47.900 29.996 17.904 RESID 18 (C): H 9.110 9.110 8.562 0.548 RESID 19 (G): N 109.200 109.200 111.170 -1.970 RESID 19 (G): H 8.350 8.350 8.698 -0.348 RESID 20 (S): N 117.000 117.000 113.667 3.333 RESID 20 (S): HA 4.790 4.790 4.802 -0.012 RESID 20 (S): CB 62.800 62.800 64.222 -1.421 RESID 20 (S): H 8.630 8.630 7.772 0.858 RESID 21 (P): HA 4.120 4.120 4.318 -0.198 RESID 21 (P): CA 63.100 63.100 64.908 -1.808 RESID 22 (A): N 116.400 116.400 119.422 -3.022 RESID 22 (A): HA 4.190 4.190 4.291 -0.101 RESID 22 (A): CA 54.100 54.100 53.301 0.799 RESID 22 (A): CB 18.700 18.700 19.354 -0.654 RESID 22 (A): H 8.020 8.020 8.082 -0.062 RESID 23 (N): N 113.600 113.600 116.780 -3.180 RESID 23 (N): HA 4.880 4.880 4.887 -0.007 RESID 23 (N): CA 53.000 53.000 52.272 0.728 RESID 23 (N): CB 40.500 40.500 39.471 1.029 RESID 23 (N): H 7.620 7.620 7.784 -0.164 RESID 24 (C): N 121.000 121.000 121.752 -0.752 RESID 24 (C): HA 4.770 4.770 4.316 0.454 RESID 24 (C): CB 42.600 42.600 25.038 17.562 RESID 24 (C): H 7.790 7.790 7.931 -0.141 RESID 25 (Q): N 129.500 129.500 127.827 1.673 RESID 25 (Q): HA 4.610 4.610 4.323 0.287 RESID 25 (Q): CA 55.400 55.400 55.445 -0.045 RESID 25 (Q): CB 29.700 29.700 27.427 2.273 RESID 25 (Q): H 9.270 9.270 8.377 0.893 RESID 26 (D): N 119.600 119.600 121.071 -1.471 RESID 26 (D): HA 4.890 4.890 4.873 0.017 RESID 26 (D): CB 42.700 42.700 42.653 0.047 RESID 26 (D): H 7.670 7.670 7.906 -0.236 RESID 27 (R): N 125.100 125.100 122.980 2.120 RESID 27 (R): HA 4.230 4.230 4.129 0.101 RESID 27 (R): CA 57.600 57.600 58.034 -0.434 RESID 27 (R): CB 29.700 29.700 30.175 -0.475 RESID 27 (R): H 9.050 9.050 8.618 0.432 RESID 28 (C): N 115.300 115.300 116.800 -1.500 RESID 28 (C): HA 4.740 4.740 4.692 0.048 RESID 28 (C): CA 52.600 52.600 57.757 -5.157 RESID 28 (C): H 7.880 7.880 8.146 -0.266 RESID 29 (C): N 118.400 118.400 118.678 -0.278 RESID 29 (C): HA 4.790 4.790 4.837 -0.047 RESID 29 (C): H 7.650 7.650 7.798 -0.148 RESID 30 (N): N 127.300 127.300 121.303 5.997 RESID 30 (N): HA 4.690 4.690 5.034 -0.344 RESID 30 (N): CB 37.600 37.600 41.910 -4.310 RESID 30 (N): H 9.040 9.040 8.477 0.563 RESID 31 (A): N 128.800 128.800 129.630 -0.830 RESID 31 (A): HA 4.310 4.310 4.670 -0.360 RESID 31 (A): CA 54.200 54.200 54.268 -0.068 RESID 31 (A): CB 19.700 19.700 18.873 0.827 RESID 31 (A): H 8.510 8.510 8.677 -0.167 RESID 32 (A): N 113.300 113.300 119.981 -6.681 RESID 32 (A): HA 4.220 4.220 4.129 0.091 RESID 32 (A): CA 53.700 53.700 54.357 -0.657 RESID 32 (A): CB 19.300 19.300 18.932 0.368 RESID 32 (A): H 8.150 8.150 7.986 0.164 RESID 33 (T): N 104.100 104.100 109.477 -5.377 RESID 33 (T): HA 4.540 4.540 4.478 0.062 RESID 33 (T): CA 60.500 60.500 62.262 -1.762 RESID 33 (T): CB 70.900 70.900 70.642 0.258 RESID 33 (T): H 7.420 7.420 7.246 0.174 RESID 34 (C): N 115.600 115.600 120.315 -4.715 RESID 34 (C): HA 3.960 3.960 4.145 -0.185 RESID 34 (C): H 8.990 8.990 8.110 0.880 RESID 35 (K): N 115.000 115.000 115.017 -0.017 RESID 35 (K): HA 4.850 4.850 4.932 -0.082 RESID 35 (K): CA 55.100 55.100 54.211 0.889 RESID 35 (K): H 7.310 7.310 7.728 -0.418 RESID 36 (L): N 119.000 119.000 120.774 -1.774 RESID 36 (L): H 8.630 8.630 8.800 -0.170 RESID 37 (T): N 113.100 113.100 116.626 -3.526 RESID 37 (T): HA 4.250 4.250 4.663 -0.413 RESID 37 (T): CA 59.700 59.700 59.488 0.212 RESID 37 (T): H 8.120 8.120 8.127 -0.007 RESID 38 (P): HA 4.380 4.380 4.200 0.180 RESID 38 (P): CA 64.700 64.700 64.218 0.482 RESID 39 (G): N 113.100 113.100 113.535 -0.435 RESID 39 (G): CA 45.100 45.100 44.831 0.269 RESID 39 (G): H 8.820 8.820 8.631 0.189 RESID 40 (S): N 117.600 117.600 117.246 0.354 RESID 40 (S): HA 4.520 4.520 5.262 -0.742 RESID 40 (S): CA 59.000 59.000 57.138 1.862 RESID 40 (S): CB 63.700 63.700 65.102 -1.402 RESID 40 (S): H 8.200 8.200 7.824 0.376 RESID 41 (Q): N 120.700 120.700 121.041 -0.341 RESID 41 (Q): HA 4.070 4.070 4.253 -0.183 RESID 41 (Q): CA 55.100 55.100 56.172 -1.072 RESID 41 (Q): CB 30.100 30.100 30.427 -0.327 RESID 41 (Q): H 9.150 9.150 7.887 1.263 RESID 42 (C): N 113.300 113.300 119.465 -6.165 RESID 42 (C): HA 4.530 4.530 4.611 -0.081 RESID 42 (C): CA 53.600 53.600 58.637 -5.037 RESID 42 (C): H 7.630 7.630 7.258 0.372 RESID 43 (N): N 115.000 115.000 124.766 -9.766 RESID 43 (N): HA 4.880 4.880 4.773 0.107 RESID 43 (N): CA 53.000 53.000 53.137 -0.137 RESID 43 (N): H 8.840 8.840 8.872 -0.032 RESID 44 (Y): N 117.400 117.400 117.679 -0.279 RESID 44 (Y): HA 4.920 4.920 4.566 0.354 RESID 44 (Y): CA 56.100 56.100 58.213 -2.113 RESID 44 (Y): CB 41.000 41.000 38.947 2.053 RESID 44 (Y): H 7.780 7.780 7.562 0.218 RESID 45 (G): N 109.700 109.700 113.687 -3.987 RESID 45 (G): CA 44.300 44.300 44.943 -0.643 RESID 45 (G): H 8.130 8.130 7.937 0.193 RESID 46 (E): N 120.800 120.800 119.972 0.828 RESID 46 (E): HA 4.300 4.300 4.151 0.149 RESID 46 (E): CA 58.500 58.500 58.845 -0.345 RESID 46 (E): CB 29.300 29.300 29.826 -0.526 RESID 46 (E): H 9.240 9.240 8.557 0.683 RESID 47 (C): N 112.400 112.400 117.773 -5.373 RESID 47 (C): HA 4.860 4.860 4.405 0.455 RESID 47 (C): CA 57.100 57.100 59.325 -2.225 RESID 47 (C): CB 41.200 41.200 26.203 14.997 RESID 47 (C): H 8.540 8.540 7.436 1.104 RESID 48 (C): N 123.200 123.200 119.282 3.918 RESID 48 (C): HA 5.170 5.170 4.564 0.606 RESID 48 (C): CA 54.700 54.700 59.590 -4.891 RESID 48 (C): CB 45.700 45.700 26.651 19.049 RESID 48 (C): H 7.850 7.850 7.426 0.424 RESID 49 (D): N 127.700 127.700 122.846 4.854 RESID 49 (D): HA 4.930 4.930 4.637 0.293 RESID 49 (D): CA 53.500 53.500 54.424 -0.924 RESID 49 (D): CB 42.400 42.400 42.793 -0.393 RESID 49 (D): H 9.700 9.700 8.247 1.453 RESID 50 (Q): N 126.800 126.800 125.660 1.140 RESID 50 (Q): HA 3.950 3.950 4.010 -0.060 RESID 50 (Q): CA 56.800 56.800 56.877 -0.077 RESID 50 (Q): CB 26.500 26.500 27.356 -0.856 RESID 50 (Q): H 9.500 9.500 9.083 0.417 RESID 51 (C): N 105.800 105.800 114.055 -8.255 RESID 51 (C): HA 4.640 4.640 4.386 0.254 RESID 51 (C): CB 43.200 43.200 25.213 17.986 RESID 51 (C): H 8.660 8.660 8.524 0.136 RESID 52 (R): N 121.000 121.000 117.486 3.514 RESID 52 (R): HA 4.680 4.680 4.449 0.231 RESID 52 (R): CA 55.300 55.300 54.336 0.964 RESID 52 (R): CB 33.100 33.100 34.508 -1.408 RESID 52 (R): H 7.980 7.980 7.344 0.636 RESID 53 (F): N 120.300 120.300 121.288 -0.988 RESID 53 (F): HA 5.040 5.040 4.574 0.466 RESID 53 (F): CA 56.100 56.100 57.389 -1.289 RESID 53 (F): CB 38.200 38.200 39.019 -0.819 RESID 53 (F): H 8.400 8.400 8.290 0.110 RESID 54 (K): N 123.300 123.300 124.846 -1.546 RESID 54 (K): HA 4.260 4.260 4.202 0.058 RESID 54 (K): CA 57.500 57.500 55.799 1.701 RESID 54 (K): CB 34.200 34.200 31.687 2.513 RESID 54 (K): H 8.530 8.530 8.773 -0.243 RESID 55 (K): N 119.400 119.400 124.899 -5.499 RESID 55 (K): HA 4.110 4.110 3.983 0.127 RESID 55 (K): CA 56.500 56.500 56.684 -0.184 RESID 55 (K): CB 33.300 33.300 33.120 0.180 RESID 55 (K): H 8.440 8.440 8.248 0.192 RESID 56 (A): N 126.700 126.700 129.014 -2.314 RESID 56 (A): HA 3.930 3.930 4.024 -0.094 RESID 56 (A): CA 52.900 52.900 53.676 -0.776 RESID 56 (A): CB 18.100 18.100 18.515 -0.415 RESID 56 (A): H 8.930 8.930 8.718 0.212 RESID 57 (G): N 109.300 109.300 112.061 -2.761 RESID 57 (G): CA 45.100 45.100 44.807 0.293 RESID 57 (G): H 8.460 8.460 8.476 -0.016 RESID 58 (T): N 117.200 117.200 119.747 -2.547 RESID 58 (T): HA 4.260 4.260 4.405 -0.145 RESID 58 (T): CA 63.300 63.300 63.466 -0.166 RESID 58 (T): CB 69.600 69.600 69.330 0.270 RESID 58 (T): H 7.660 7.660 7.780 -0.120 RESID 59 (V): N 130.400 130.400 127.946 2.454 RESID 59 (V): HA 3.900 3.900 4.098 -0.198 RESID 59 (V): CA 64.400 64.400 62.277 2.123 RESID 59 (V): CB 31.900 31.900 31.851 0.049 RESID 59 (V): H 9.190 9.190 8.846 0.344 RESID 60 (C): N 121.800 121.800 125.929 -4.129 RESID 60 (C): HA 5.050 5.050 4.635 0.415 RESID 60 (C): CA 54.400 54.400 58.570 -4.170 RESID 60 (C): CB 43.000 43.000 28.017 14.983 RESID 60 (C): H 9.130 9.130 8.706 0.424 RESID 61 (R): N 124.100 124.100 118.350 5.750 RESID 61 (R): HA 4.360 4.360 4.675 -0.315 RESID 61 (R): H 7.580 7.580 7.565 0.015 RESID 62 (I): N 126.200 126.200 116.998 9.202 RESID 62 (I): HA 4.090 4.090 4.460 -0.370 RESID 62 (I): CA 60.300 60.300 61.486 -1.186 RESID 62 (I): CB 38.700 38.700 41.000 -2.300 RESID 62 (I): H 8.490 8.490 8.440 0.050 RESID 63 (A): N 129.400 129.400 131.149 -1.749 RESID 63 (A): HA 4.310 4.310 4.306 0.004 RESID 63 (A): CA 51.900 51.900 54.322 -2.422 RESID 63 (A): CB 20.600 20.600 19.574 1.026 RESID 63 (A): H 8.100 8.100 8.828 -0.728 RESID 64 (R): N 120.500 120.500 118.668 1.832 RESID 64 (R): HA 4.290 4.290 4.428 -0.138 RESID 64 (R): CA 56.200 56.200 56.169 0.031 RESID 64 (R): CB 30.500 30.500 30.965 -0.465 RESID 64 (R): H 8.140 8.140 8.780 -0.640 RESID 65 (G): N 110.500 110.500 110.537 -0.037 RESID 65 (G): CA 45.100 45.100 45.104 -0.004 RESID 65 (G): H 8.040 8.040 7.909 0.131 RESID 66 (D): N 120.700 120.700 118.650 2.050 RESID 66 (D): HA 4.610 4.610 4.543 0.067 RESID 66 (D): CA 53.300 53.300 52.989 0.311 RESID 66 (D): CB 37.600 37.600 40.568 -2.968 RESID 66 (D): H 8.380 8.380 7.040 1.340 RESID 67 (W): N 120.100 120.100 123.530 -3.430 RESID 67 (W): HA 4.760 4.760 4.753 0.007 RESID 67 (W): CA 57.200 57.200 58.288 -1.088 RESID 67 (W): CB 29.100 29.100 29.622 -0.522 RESID 67 (W): H 7.950 7.950 7.542 0.408 RESID 68 (N): N 118.400 118.400 118.688 -0.288 RESID 68 (N): HA 4.790 4.790 4.771 0.019 RESID 68 (N): CA 52.800 52.800 53.529 -0.729 RESID 68 (N): CB 39.300 39.300 39.383 -0.083 RESID 68 (N): H 8.180 8.180 8.481 -0.301 RESID 69 (D): N 118.500 118.500 116.969 1.531 RESID 69 (D): HA 4.620 4.620 4.430 0.190 RESID 69 (D): CA 53.200 53.200 55.615 -2.415 RESID 69 (D): CB 38.000 38.000 40.659 -2.659 RESID 69 (D): H 8.130 8.130 8.189 -0.059 RESID 70 (D): N 120.500 120.500 120.846 -0.346 RESID 70 (D): HA 5.100 5.100 5.318 -0.218 RESID 70 (D): CA 52.500 52.500 53.423 -0.923 RESID 70 (D): CB 42.600 42.600 43.250 -0.650 RESID 70 (D): H 8.140 8.140 8.160 -0.020 RESID 71 (Y): N 118.900 118.900 124.343 -5.443 RESID 71 (Y): HA 5.210 5.210 5.149 0.061 RESID 71 (Y): CA 56.300 56.300 57.159 -0.859 RESID 71 (Y): CB 42.200 42.200 42.511 -0.311 RESID 71 (Y): H 8.450 8.450 8.567 -0.117 RESID 72 (C): N 119.800 119.800 121.307 -1.507 RESID 72 (C): HA 4.900 4.900 4.508 0.392 RESID 72 (C): CA 53.400 53.400 59.686 -6.286 RESID 72 (C): CB 37.200 37.200 29.522 7.678 RESID 72 (C): H 9.330 9.330 8.827 0.503 RESID 73 (T): N 112.700 112.700 112.750 -0.050 RESID 73 (T): HA 4.440 4.440 4.440 0.000 RESID 73 (T): CA 62.300 62.300 61.516 0.784 RESID 73 (T): CB 71.300 71.300 69.769 1.531 RESID 73 (T): H 9.980 9.980 8.818 1.162 RESID 74 (G): N 111.500 111.500 110.804 0.696 RESID 74 (G): CA 45.300 45.300 46.511 -1.211 RESID 74 (G): H 8.530 8.530 7.996 0.534 RESID 75 (K): N 115.800 115.800 116.695 -0.895 RESID 75 (K): HA 4.090 4.090 4.546 -0.456 RESID 75 (K): CA 55.100 55.100 55.560 -0.460 RESID 75 (K): CB 34.200 34.200 34.143 0.057 RESID 75 (K): H 7.880 7.880 7.519 0.361 RESID 76 (S): N 111.000 111.000 111.937 -0.937 RESID 76 (S): HA 4.200 4.200 3.615 0.585 RESID 76 (S): CA 61.300 61.300 56.357 4.943 RESID 76 (S): CB 64.300 64.300 64.086 0.214 RESID 76 (S): H 6.510 6.510 6.882 -0.372 RESID 77 (S): N 117.300 117.300 114.745 2.555 RESID 77 (S): HA 4.210 4.210 4.484 -0.274 RESID 77 (S): CA 59.800 59.800 58.661 1.139 RESID 77 (S): CB 64.400 64.400 63.764 0.636 RESID 77 (S): H 9.070 9.070 8.336 0.734 RESID 78 (D): N 122.100 122.100 121.851 0.249 RESID 78 (D): HA 4.950 4.950 4.669 0.281 RESID 78 (D): CA 52.400 52.400 53.803 -1.403 RESID 78 (D): CB 40.800 40.800 43.730 -2.930 RESID 78 (D): H 8.340 8.340 7.603 0.737 RESID 79 (C): N 122.300 122.300 121.596 0.704 RESID 79 (C): HA 5.320 5.320 4.860 0.460 RESID 79 (C): CA 52.000 52.000 55.289 -3.289 RESID 79 (C): CB 39.300 39.300 28.952 10.348 RESID 79 (C): H 9.010 9.010 8.671 0.339 RESID 80 (P): HA 4.420 4.420 4.662 -0.242 RESID 80 (P): CA 63.500 63.500 63.181 0.319 RESID 80 (P): CB 32.400 32.400 32.466 -0.066 RESID 81 (W): N 120.500 120.500 122.019 -1.519 RESID 81 (W): HA 4.550 4.550 4.842 -0.292 RESID 81 (W): CA 56.400 56.400 54.609 1.791 RESID 81 (W): CB 29.500 29.500 29.312 0.188 RESID 81 (W): H 8.400 8.400 8.553 -0.153 RESID 82 (N): N 120.400 120.400 118.051 2.349 RESID 82 (N): HA 4.750 4.750 4.359 0.391 RESID 82 (N): CA 53.100 53.100 54.453 -1.353 RESID 82 (N): CB 39.000 39.000 37.867 1.133 RESID 82 (N): H 8.040 8.040 8.531 -0.491 N HA C CA CB H RESID 3 (P): ----- -0.402 ----- 1.007 -0.309 ----- RESID 4 (V): 1.971 -0.127 ----- 2.667 -0.829 0.595 RESID 5 (C): 5.508 0.340 ----- -5.902 ----- 0.818 RESID 6 (G): 2.464 ----- ----- ----- ----- 0.303 RESID 7 (N): 2.813 -0.084 ----- ----- ----- 0.006 RESID 8 (K): -2.560 -0.641 ----- -1.163 1.637 0.724 RESID 9 (I): -0.006 -0.013 ----- -0.078 ----- -0.133 RESID 10 (L): 8.691 -0.131 ----- 1.268 ----- 0.516 RESID 11 (E): 12.563 0.194 ----- ----- -2.711 0.950 RESID 12 (Q): -1.361 -0.096 ----- 2.378 2.268 0.226 RESID 13 (G): 2.474 ----- ----- ----- ----- 0.008 RESID 14 (E): 2.320 0.155 ----- ----- -1.124 0.131 RESID 15 (D): 3.574 0.178 ----- ----- ----- -0.064 RESID 16 (C): -1.445 -0.109 ----- -4.324 ----- -0.324 RESID 17 (D): -2.331 -0.447 ----- 2.444 ----- 0.251 RESID 18 (C): 0.898 0.242 ----- -3.847 17.904 0.548 RESID 19 (G): -1.970 ----- ----- ----- ----- -0.348 RESID 20 (S): 3.333 -0.012 ----- ----- -1.421 0.858 RESID 21 (P): ----- -0.198 ----- -1.808 ----- ----- RESID 22 (A): -3.022 -0.101 ----- 0.799 -0.654 -0.062 RESID 23 (N): -3.180 -0.007 ----- 0.728 1.029 -0.164 RESID 24 (C): -0.752 0.454 ----- ----- 17.562 -0.141 RESID 25 (Q): 1.673 0.287 ----- -0.045 2.273 0.893 RESID 26 (D): -1.471 0.017 ----- ----- 0.047 -0.236 RESID 27 (R): 2.120 0.101 ----- -0.434 -0.475 0.432 RESID 28 (C): -1.500 0.048 ----- -5.157 ----- -0.266 RESID 29 (C): -0.278 -0.047 ----- ----- ----- -0.148 RESID 30 (N): 5.997 -0.344 ----- ----- -4.310 0.563 RESID 31 (A): -0.830 -0.360 ----- -0.068 0.827 -0.167 RESID 32 (A): -6.681 0.091 ----- -0.657 0.368 0.164 RESID 33 (T): -5.377 0.062 ----- -1.762 0.258 0.174 RESID 34 (C): -4.715 -0.185 ----- ----- ----- 0.880 RESID 35 (K): -0.017 -0.082 ----- 0.889 ----- -0.418 RESID 36 (L): -1.774 ----- ----- ----- ----- -0.170 RESID 37 (T): -3.526 -0.413 ----- 0.212 ----- -0.007 RESID 38 (P): ----- 0.180 ----- 0.482 ----- ----- RESID 39 (G): -0.435 ----- ----- 0.269 ----- 0.189 RESID 40 (S): 0.354 -0.742 ----- 1.862 -1.402 0.376 RESID 41 (Q): -0.341 -0.183 ----- -1.072 -0.327 1.263 RESID 42 (C): -6.165 -0.081 ----- -5.037 ----- 0.372 RESID 43 (N): -9.766 0.107 ----- -0.137 ----- -0.032 RESID 44 (Y): -0.279 0.354 ----- -2.113 2.053 0.218 RESID 45 (G): -3.987 ----- ----- -0.643 ----- 0.193 RESID 46 (E): 0.828 0.149 ----- -0.345 -0.526 0.683 RESID 47 (C): -5.373 0.455 ----- -2.225 14.997 1.104 RESID 48 (C): 3.918 0.606 ----- -4.891 19.049 0.424 RESID 49 (D): 4.854 0.293 ----- -0.924 -0.393 1.453 RESID 50 (Q): 1.140 -0.060 ----- -0.077 -0.856 0.417 RESID 51 (C): -8.255 0.254 ----- ----- 17.986 0.136 RESID 52 (R): 3.514 0.231 ----- 0.964 -1.408 0.636 RESID 53 (F): -0.988 0.466 ----- -1.289 -0.819 0.110 RESID 54 (K): -1.546 0.058 ----- 1.701 2.513 -0.243 RESID 55 (K): -5.499 0.127 ----- -0.184 0.180 0.192 RESID 56 (A): -2.314 -0.094 ----- -0.776 -0.415 0.212 RESID 57 (G): -2.761 ----- ----- 0.293 ----- -0.016 RESID 58 (T): -2.547 -0.145 ----- -0.166 0.270 -0.120 RESID 59 (V): 2.454 -0.198 ----- 2.123 0.049 0.344 RESID 60 (C): -4.129 0.415 ----- -4.170 14.983 0.424 RESID 61 (R): 5.750 -0.315 ----- ----- ----- 0.015 RESID 62 (I): 9.202 -0.370 ----- -1.186 -2.300 0.050 RESID 63 (A): -1.749 0.004 ----- -2.422 1.026 -0.728 RESID 64 (R): 1.832 -0.138 ----- 0.031 -0.465 -0.640 RESID 65 (G): -0.037 ----- ----- -0.004 ----- 0.131 RESID 66 (D): 2.050 0.067 ----- 0.311 -2.968 1.340 RESID 67 (W): -3.430 0.007 ----- -1.088 -0.522 0.408 RESID 68 (N): -0.288 0.019 ----- -0.729 -0.083 -0.301 RESID 69 (D): 1.531 0.190 ----- -2.415 -2.659 -0.059 RESID 70 (D): -0.346 -0.218 ----- -0.923 -0.650 -0.020 RESID 71 (Y): -5.443 0.061 ----- -0.859 -0.311 -0.117 RESID 72 (C): -1.507 0.392 ----- -6.286 7.678 0.503 RESID 73 (T): -0.050 0.000 ----- 0.784 1.531 1.162 RESID 74 (G): 0.696 ----- ----- -1.211 ----- 0.534 RESID 75 (K): -0.895 -0.456 ----- -0.460 0.057 0.361 RESID 76 (S): -0.937 0.585 ----- 4.943 0.214 -0.372 RESID 77 (S): 2.555 -0.274 ----- 1.139 0.636 0.734 RESID 78 (D): 0.249 0.281 ----- -1.403 -2.930 0.737 RESID 79 (C): 0.704 0.460 ----- -3.289 10.348 0.339 RESID 80 (P): ----- -0.242 ----- 0.319 -0.066 ----- RESID 81 (W): -1.519 -0.292 ----- 1.791 0.188 -0.153 RESID 82 (N): 2.349 0.391 ----- -1.353 1.133 -0.491 DATA CS_STAT_INFO N RMS: 3.778 ppm Count: 76 Average Difference: 0.171 +/- 3.800 ppm DATA CS_STAT_INFO HA RMS: 0.336 ppm Count: 88 Average Difference: -0.071 +/- 0.330 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.226 ppm Count: 65 Average Difference: 0.663 +/- 2.141 ppm DATA CS_STAT_INFO CB RMS: 6.130 ppm Count: 54 Average Difference: -2.002 +/- 5.848 ppm DATA CS_STAT_INFO HN RMS: 0.519 ppm Count: 76 Average Difference: -0.239 +/- 0.464 ppm ############################################################################ For conformer 31: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.820 4.820 4.658 0.162 RESID 2 (P): CA 61.900 61.900 62.002 -0.102 RESID 3 (P): HA 4.110 4.110 4.334 -0.224 RESID 3 (P): CA 63.200 63.200 62.987 0.213 RESID 3 (P): CB 30.800 30.800 30.011 0.789 RESID 4 (V): N 121.900 121.900 120.269 1.631 RESID 4 (V): HA 4.180 4.180 4.236 -0.056 RESID 4 (V): CA 62.700 62.700 59.756 2.944 RESID 4 (V): CB 31.800 31.800 34.571 -2.771 RESID 4 (V): H 8.200 8.200 8.304 -0.104 RESID 5 (C): N 133.000 133.000 124.431 8.569 RESID 5 (C): HA 5.000 5.000 4.715 0.285 RESID 5 (C): CA 53.100 53.100 59.275 -6.175 RESID 5 (C): H 9.470 9.470 8.439 1.031 RESID 6 (G): N 121.200 121.200 117.289 3.911 RESID 6 (G): H 9.580 9.580 8.977 0.603 RESID 7 (N): N 120.500 120.500 117.815 2.685 RESID 7 (N): HA 4.730 4.730 4.892 -0.162 RESID 7 (N): H 8.270 8.270 7.948 0.322 RESID 8 (K): N 113.600 113.600 115.186 -1.586 RESID 8 (K): HA 3.380 3.380 3.836 -0.456 RESID 8 (K): CA 56.800 56.800 58.274 -1.474 RESID 8 (K): CB 33.000 33.000 31.345 1.655 RESID 8 (K): H 8.800 8.800 8.261 0.539 RESID 9 (I): N 119.200 119.200 117.806 1.394 RESID 9 (I): HA 4.240 4.240 4.259 -0.019 RESID 9 (I): CA 59.700 59.700 59.478 0.222 RESID 9 (I): H 7.500 7.500 7.568 -0.068 RESID 10 (L): N 135.300 135.300 124.242 11.058 RESID 10 (L): HA 4.510 4.510 4.415 0.095 RESID 10 (L): CA 55.700 55.700 54.211 1.489 RESID 10 (L): H 9.270 9.270 8.710 0.560 RESID 11 (E): N 131.700 131.700 120.359 11.341 RESID 11 (E): HA 4.610 4.610 3.678 0.932 RESID 11 (E): CB 29.100 29.100 29.157 -0.057 RESID 11 (E): H 9.070 9.070 8.439 0.631 RESID 12 (Q): N 120.500 120.500 119.874 0.626 RESID 12 (Q): HA 4.060 4.060 3.998 0.062 RESID 12 (Q): CA 57.800 57.800 58.417 -0.617 RESID 12 (Q): CB 29.700 29.700 27.812 1.888 RESID 12 (Q): H 8.420 8.420 8.929 -0.509 RESID 13 (G): N 113.400 113.400 105.178 8.222 RESID 13 (G): H 8.840 8.840 8.284 0.556 RESID 14 (E): N 119.900 119.900 122.351 -2.451 RESID 14 (E): HA 4.640 4.640 4.130 0.510 RESID 14 (E): CB 29.800 29.800 29.939 -0.139 RESID 14 (E): H 8.180 8.180 7.891 0.289 RESID 15 (D): N 119.300 119.300 115.880 3.420 RESID 15 (D): HA 4.790 4.790 4.457 0.333 RESID 15 (D): H 8.790 8.790 8.119 0.671 RESID 16 (C): N 114.200 114.200 115.887 -1.687 RESID 16 (C): HA 4.400 4.400 4.549 -0.149 RESID 16 (C): CA 53.900 53.900 58.506 -4.606 RESID 16 (C): H 7.780 7.780 7.924 -0.144 RESID 17 (D): N 116.500 116.500 121.341 -4.841 RESID 17 (D): HA 4.610 4.610 4.757 -0.147 RESID 17 (D): CA 55.300 55.300 53.318 1.982 RESID 17 (D): H 8.240 8.240 8.251 -0.011 RESID 18 (C): N 121.400 121.400 118.346 3.054 RESID 18 (C): HA 5.180 5.180 5.015 0.165 RESID 18 (C): CA 54.500 54.500 55.326 -0.826 RESID 18 (C): CB 47.900 47.900 31.092 16.808 RESID 18 (C): H 9.110 9.110 8.151 0.959 RESID 19 (G): N 109.200 109.200 108.455 0.745 RESID 19 (G): H 8.350 8.350 8.923 -0.573 RESID 20 (S): N 117.000 117.000 113.677 3.323 RESID 20 (S): HA 4.790 4.790 4.887 -0.097 RESID 20 (S): CB 62.800 62.800 64.772 -1.972 RESID 20 (S): H 8.630 8.630 7.905 0.725 RESID 21 (P): HA 4.120 4.120 4.468 -0.348 RESID 21 (P): CA 63.100 63.100 64.756 -1.656 RESID 22 (A): N 116.400 116.400 120.977 -4.577 RESID 22 (A): HA 4.190 4.190 4.282 -0.092 RESID 22 (A): CA 54.100 54.100 53.694 0.405 RESID 22 (A): CB 18.700 18.700 19.062 -0.362 RESID 22 (A): H 8.020 8.020 8.125 -0.105 RESID 23 (N): N 113.600 113.600 115.049 -1.449 RESID 23 (N): HA 4.880 4.880 4.740 0.140 RESID 23 (N): CA 53.000 53.000 53.717 -0.717 RESID 23 (N): CB 40.500 40.500 39.712 0.788 RESID 23 (N): H 7.620 7.620 7.670 -0.050 RESID 24 (C): N 121.000 121.000 119.670 1.330 RESID 24 (C): HA 4.770 4.770 4.209 0.561 RESID 24 (C): CB 42.600 42.600 26.431 16.169 RESID 24 (C): H 7.790 7.790 8.438 -0.648 RESID 25 (Q): N 129.500 129.500 122.299 7.201 RESID 25 (Q): HA 4.610 4.610 4.193 0.417 RESID 25 (Q): CA 55.400 55.400 56.364 -0.964 RESID 25 (Q): CB 29.700 29.700 28.907 0.793 RESID 25 (Q): H 9.270 9.270 8.520 0.750 RESID 26 (D): N 119.600 119.600 120.658 -1.058 RESID 26 (D): HA 4.890 4.890 4.853 0.037 RESID 26 (D): CB 42.700 42.700 42.709 -0.009 RESID 26 (D): H 7.670 7.670 8.154 -0.484 RESID 27 (R): N 125.100 125.100 119.736 5.364 RESID 27 (R): HA 4.230 4.230 4.103 0.127 RESID 27 (R): CA 57.600 57.600 58.162 -0.562 RESID 27 (R): CB 29.700 29.700 29.666 0.034 RESID 27 (R): H 9.050 9.050 8.478 0.572 RESID 28 (C): N 115.300 115.300 115.424 -0.124 RESID 28 (C): HA 4.740 4.740 4.569 0.171 RESID 28 (C): CA 52.600 52.600 59.466 -6.866 RESID 28 (C): H 7.880 7.880 8.405 -0.525 RESID 29 (C): N 118.400 118.400 117.192 1.208 RESID 29 (C): HA 4.790 4.790 4.597 0.193 RESID 29 (C): H 7.650 7.650 7.812 -0.162 RESID 30 (N): N 127.300 127.300 121.957 5.343 RESID 30 (N): HA 4.690 4.690 5.035 -0.345 RESID 30 (N): CB 37.600 37.600 41.835 -4.235 RESID 30 (N): H 9.040 9.040 8.048 0.992 RESID 31 (A): N 128.800 128.800 130.056 -1.256 RESID 31 (A): HA 4.310 4.310 4.554 -0.244 RESID 31 (A): CA 54.200 54.200 54.475 -0.275 RESID 31 (A): CB 19.700 19.700 18.876 0.824 RESID 31 (A): H 8.510 8.510 8.389 0.121 RESID 32 (A): N 113.300 113.300 119.015 -5.715 RESID 32 (A): HA 4.220 4.220 4.058 0.162 RESID 32 (A): CA 53.700 53.700 54.190 -0.490 RESID 32 (A): CB 19.300 19.300 18.819 0.481 RESID 32 (A): H 8.150 8.150 8.262 -0.112 RESID 33 (T): N 104.100 104.100 111.255 -7.155 RESID 33 (T): HA 4.540 4.540 4.374 0.166 RESID 33 (T): CA 60.500 60.500 61.852 -1.351 RESID 33 (T): CB 70.900 70.900 70.090 0.810 RESID 33 (T): H 7.420 7.420 7.338 0.082 RESID 34 (C): N 115.600 115.600 119.639 -4.039 RESID 34 (C): HA 3.960 3.960 4.364 -0.404 RESID 34 (C): H 8.990 8.990 8.165 0.825 RESID 35 (K): N 115.000 115.000 116.392 -1.392 RESID 35 (K): HA 4.850 4.850 4.489 0.361 RESID 35 (K): CA 55.100 55.100 54.888 0.212 RESID 35 (K): H 7.310 7.310 7.647 -0.337 RESID 36 (L): N 119.000 119.000 123.255 -4.255 RESID 36 (L): H 8.630 8.630 8.750 -0.120 RESID 37 (T): N 113.100 113.100 117.835 -4.735 RESID 37 (T): HA 4.250 4.250 4.449 -0.199 RESID 37 (T): CA 59.700 59.700 60.502 -0.802 RESID 37 (T): H 8.120 8.120 8.666 -0.546 RESID 38 (P): HA 4.380 4.380 4.203 0.177 RESID 38 (P): CA 64.700 64.700 64.268 0.432 RESID 39 (G): N 113.100 113.100 112.141 0.959 RESID 39 (G): CA 45.100 45.100 44.822 0.278 RESID 39 (G): H 8.820 8.820 8.629 0.191 RESID 40 (S): N 117.600 117.600 115.498 2.102 RESID 40 (S): HA 4.520 4.520 4.999 -0.479 RESID 40 (S): CA 59.000 59.000 57.401 1.599 RESID 40 (S): CB 63.700 63.700 65.503 -1.803 RESID 40 (S): H 8.200 8.200 7.754 0.446 RESID 41 (Q): N 120.700 120.700 120.649 0.051 RESID 41 (Q): HA 4.070 4.070 4.241 -0.171 RESID 41 (Q): CA 55.100 55.100 56.138 -1.038 RESID 41 (Q): CB 30.100 30.100 30.387 -0.286 RESID 41 (Q): H 9.150 9.150 7.997 1.153 RESID 42 (C): N 113.300 113.300 119.554 -6.254 RESID 42 (C): HA 4.530 4.530 4.608 -0.078 RESID 42 (C): CA 53.600 53.600 58.847 -5.247 RESID 42 (C): H 7.630 7.630 7.325 0.305 RESID 43 (N): N 115.000 115.000 124.879 -9.879 RESID 43 (N): HA 4.880 4.880 4.765 0.115 RESID 43 (N): CA 53.000 53.000 53.288 -0.287 RESID 43 (N): H 8.840 8.840 8.939 -0.099 RESID 44 (Y): N 117.400 117.400 117.997 -0.597 RESID 44 (Y): HA 4.920 4.920 4.575 0.345 RESID 44 (Y): CA 56.100 56.100 58.022 -1.922 RESID 44 (Y): CB 41.000 41.000 38.980 2.021 RESID 44 (Y): H 7.780 7.780 7.572 0.207 RESID 45 (G): N 109.700 109.700 113.874 -4.174 RESID 45 (G): CA 44.300 44.300 45.098 -0.798 RESID 45 (G): H 8.130 8.130 8.064 0.066 RESID 46 (E): N 120.800 120.800 119.848 0.952 RESID 46 (E): HA 4.300 4.300 4.055 0.245 RESID 46 (E): CA 58.500 58.500 59.208 -0.708 RESID 46 (E): CB 29.300 29.300 29.843 -0.543 RESID 46 (E): H 9.240 9.240 8.627 0.613 RESID 47 (C): N 112.400 112.400 116.668 -4.268 RESID 47 (C): HA 4.860 4.860 4.383 0.477 RESID 47 (C): CA 57.100 57.100 59.734 -2.634 RESID 47 (C): CB 41.200 41.200 26.025 15.175 RESID 47 (C): H 8.540 8.540 7.486 1.054 RESID 48 (C): N 123.200 123.200 119.593 3.607 RESID 48 (C): HA 5.170 5.170 4.579 0.591 RESID 48 (C): CA 54.700 54.700 59.761 -5.061 RESID 48 (C): CB 45.700 45.700 27.050 18.650 RESID 48 (C): H 7.850 7.850 7.562 0.288 RESID 49 (D): N 127.700 127.700 122.061 5.639 RESID 49 (D): HA 4.930 4.930 4.594 0.336 RESID 49 (D): CA 53.500 53.500 54.665 -1.165 RESID 49 (D): CB 42.400 42.400 42.904 -0.504 RESID 49 (D): H 9.700 9.700 8.306 1.394 RESID 50 (Q): N 126.800 126.800 124.140 2.660 RESID 50 (Q): HA 3.950 3.950 3.963 -0.013 RESID 50 (Q): CA 56.800 56.800 57.026 -0.226 RESID 50 (Q): CB 26.500 26.500 26.987 -0.487 RESID 50 (Q): H 9.500 9.500 9.226 0.274 RESID 51 (C): N 105.800 105.800 113.343 -7.543 RESID 51 (C): HA 4.640 4.640 4.303 0.337 RESID 51 (C): CB 43.200 43.200 25.604 17.596 RESID 51 (C): H 8.660 8.660 8.453 0.207 RESID 52 (R): N 121.000 121.000 117.540 3.460 RESID 52 (R): HA 4.680 4.680 4.387 0.293 RESID 52 (R): CA 55.300 55.300 54.476 0.824 RESID 52 (R): CB 33.100 33.100 34.285 -1.185 RESID 52 (R): H 7.980 7.980 7.322 0.658 RESID 53 (F): N 120.300 120.300 120.583 -0.283 RESID 53 (F): HA 5.040 5.040 4.526 0.514 RESID 53 (F): CA 56.100 56.100 57.692 -1.592 RESID 53 (F): CB 38.200 38.200 39.051 -0.851 RESID 53 (F): H 8.400 8.400 8.314 0.086 RESID 54 (K): N 123.300 123.300 124.554 -1.254 RESID 54 (K): HA 4.260 4.260 4.198 0.062 RESID 54 (K): CA 57.500 57.500 56.259 1.241 RESID 54 (K): CB 34.200 34.200 32.607 1.593 RESID 54 (K): H 8.530 8.530 8.711 -0.181 RESID 55 (K): N 119.400 119.400 125.294 -5.894 RESID 55 (K): HA 4.110 4.110 4.017 0.093 RESID 55 (K): CA 56.500 56.500 56.966 -0.466 RESID 55 (K): CB 33.300 33.300 33.179 0.121 RESID 55 (K): H 8.440 8.440 8.514 -0.074 RESID 56 (A): N 126.700 126.700 127.085 -0.385 RESID 56 (A): HA 3.930 3.930 4.052 -0.122 RESID 56 (A): CA 52.900 52.900 53.607 -0.707 RESID 56 (A): CB 18.100 18.100 18.043 0.057 RESID 56 (A): H 8.930 8.930 8.556 0.374 RESID 57 (G): N 109.300 109.300 111.598 -2.298 RESID 57 (G): CA 45.100 45.100 44.840 0.260 RESID 57 (G): H 8.460 8.460 8.459 0.001 RESID 58 (T): N 117.200 117.200 119.866 -2.666 RESID 58 (T): HA 4.260 4.260 4.500 -0.240 RESID 58 (T): CA 63.300 63.300 62.524 0.776 RESID 58 (T): CB 69.600 69.600 68.538 1.062 RESID 58 (T): H 7.660 7.660 7.797 -0.137 RESID 59 (V): N 130.400 130.400 127.656 2.744 RESID 59 (V): HA 3.900 3.900 3.771 0.129 RESID 59 (V): CA 64.400 64.400 62.868 1.532 RESID 59 (V): CB 31.900 31.900 31.941 -0.041 RESID 59 (V): H 9.190 9.190 8.668 0.522 RESID 60 (C): N 121.800 121.800 125.955 -4.155 RESID 60 (C): HA 5.050 5.050 4.644 0.406 RESID 60 (C): CA 54.400 54.400 57.465 -3.065 RESID 60 (C): CB 43.000 43.000 27.464 15.536 RESID 60 (C): H 9.130 9.130 8.257 0.873 RESID 61 (R): N 124.100 124.100 119.090 5.010 RESID 61 (R): HA 4.360 4.360 4.588 -0.228 RESID 61 (R): H 7.580 7.580 7.337 0.243 RESID 62 (I): N 126.200 126.200 116.760 9.440 RESID 62 (I): HA 4.090 4.090 4.544 -0.454 RESID 62 (I): CA 60.300 60.300 60.542 -0.242 RESID 62 (I): CB 38.700 38.700 40.463 -1.763 RESID 62 (I): H 8.490 8.490 8.460 0.030 RESID 63 (A): N 129.400 129.400 133.182 -3.782 RESID 63 (A): HA 4.310 4.310 4.338 -0.028 RESID 63 (A): CA 51.900 51.900 54.993 -3.093 RESID 63 (A): CB 20.600 20.600 19.645 0.955 RESID 63 (A): H 8.100 8.100 8.879 -0.779 RESID 64 (R): N 120.500 120.500 118.503 1.997 RESID 64 (R): HA 4.290 4.290 4.462 -0.172 RESID 64 (R): CA 56.200 56.200 56.042 0.158 RESID 64 (R): CB 30.500 30.500 30.846 -0.346 RESID 64 (R): H 8.140 8.140 8.770 -0.630 RESID 65 (G): N 110.500 110.500 110.026 0.474 RESID 65 (G): CA 45.100 45.100 45.259 -0.159 RESID 65 (G): H 8.040 8.040 7.902 0.138 RESID 66 (D): N 120.700 120.700 119.032 1.668 RESID 66 (D): HA 4.610 4.610 4.504 0.106 RESID 66 (D): CA 53.300 53.300 53.403 -0.103 RESID 66 (D): CB 37.600 37.600 40.212 -2.612 RESID 66 (D): H 8.380 8.380 6.950 1.430 RESID 67 (W): N 120.100 120.100 123.159 -3.059 RESID 67 (W): HA 4.760 4.760 4.982 -0.222 RESID 67 (W): CA 57.200 57.200 57.909 -0.709 RESID 67 (W): CB 29.100 29.100 29.288 -0.188 RESID 67 (W): H 7.950 7.950 7.530 0.420 RESID 68 (N): N 118.400 118.400 118.770 -0.370 RESID 68 (N): HA 4.790 4.790 4.905 -0.115 RESID 68 (N): CA 52.800 52.800 53.687 -0.887 RESID 68 (N): CB 39.300 39.300 40.231 -0.931 RESID 68 (N): H 8.180 8.180 8.677 -0.497 RESID 69 (D): N 118.500 118.500 118.291 0.209 RESID 69 (D): HA 4.620 4.620 4.362 0.258 RESID 69 (D): CA 53.200 53.200 56.137 -2.937 RESID 69 (D): CB 38.000 38.000 41.127 -3.127 RESID 69 (D): H 8.130 8.130 8.353 -0.223 RESID 70 (D): N 120.500 120.500 121.564 -1.064 RESID 70 (D): HA 5.100 5.100 4.837 0.263 RESID 70 (D): CA 52.500 52.500 54.189 -1.689 RESID 70 (D): CB 42.600 42.600 41.832 0.768 RESID 70 (D): H 8.140 8.140 8.231 -0.091 RESID 71 (Y): N 118.900 118.900 124.155 -5.255 RESID 71 (Y): HA 5.210 5.210 4.851 0.359 RESID 71 (Y): CA 56.300 56.300 57.170 -0.870 RESID 71 (Y): CB 42.200 42.200 42.601 -0.401 RESID 71 (Y): H 8.450 8.450 8.205 0.245 RESID 72 (C): N 119.800 119.800 123.072 -3.272 RESID 72 (C): HA 4.900 4.900 4.472 0.428 RESID 72 (C): CA 53.400 53.400 59.309 -5.910 RESID 72 (C): CB 37.200 37.200 29.254 7.946 RESID 72 (C): H 9.330 9.330 8.470 0.860 RESID 73 (T): N 112.700 112.700 115.705 -3.005 RESID 73 (T): HA 4.440 4.440 4.398 0.042 RESID 73 (T): CA 62.300 62.300 60.909 1.391 RESID 73 (T): CB 71.300 71.300 68.537 2.763 RESID 73 (T): H 9.980 9.980 8.614 1.366 RESID 74 (G): N 111.500 111.500 111.380 0.120 RESID 74 (G): CA 45.300 45.300 46.659 -1.359 RESID 74 (G): H 8.530 8.530 7.831 0.699 RESID 75 (K): N 115.800 115.800 116.945 -1.145 RESID 75 (K): HA 4.090 4.090 4.649 -0.559 RESID 75 (K): CA 55.100 55.100 55.582 -0.482 RESID 75 (K): CB 34.200 34.200 34.753 -0.553 RESID 75 (K): H 7.880 7.880 7.435 0.445 RESID 76 (S): N 111.000 111.000 112.003 -1.003 RESID 76 (S): HA 4.200 4.200 3.662 0.538 RESID 76 (S): CA 61.300 61.300 56.426 4.874 RESID 76 (S): CB 64.300 64.300 64.223 0.077 RESID 76 (S): H 6.510 6.510 6.798 -0.288 RESID 77 (S): N 117.300 117.300 115.059 2.241 RESID 77 (S): HA 4.210 4.210 4.475 -0.265 RESID 77 (S): CA 59.800 59.800 58.212 1.588 RESID 77 (S): CB 64.400 64.400 63.978 0.422 RESID 77 (S): H 9.070 9.070 8.395 0.675 RESID 78 (D): N 122.100 122.100 121.361 0.739 RESID 78 (D): HA 4.950 4.950 4.589 0.361 RESID 78 (D): CA 52.400 52.400 53.786 -1.386 RESID 78 (D): CB 40.800 40.800 44.127 -3.327 RESID 78 (D): H 8.340 8.340 7.530 0.810 RESID 79 (C): N 122.300 122.300 122.199 0.101 RESID 79 (C): HA 5.320 5.320 4.697 0.623 RESID 79 (C): CA 52.000 52.000 55.021 -3.021 RESID 79 (C): CB 39.300 39.300 27.675 11.625 RESID 79 (C): H 9.010 9.010 8.373 0.637 RESID 80 (P): HA 4.420 4.420 4.117 0.303 RESID 80 (P): CA 63.500 63.500 63.020 0.479 RESID 80 (P): CB 32.400 32.400 32.358 0.042 RESID 81 (W): N 120.500 120.500 123.617 -3.117 RESID 81 (W): HA 4.550 4.550 4.090 0.460 RESID 81 (W): CA 56.400 56.400 58.821 -2.421 RESID 81 (W): CB 29.500 29.500 28.376 1.124 RESID 81 (W): H 8.400 8.400 7.542 0.858 RESID 82 (N): N 120.400 120.400 113.524 6.876 RESID 82 (N): HA 4.750 4.750 4.539 0.211 RESID 82 (N): CA 53.100 53.100 53.428 -0.328 RESID 82 (N): CB 39.000 39.000 37.568 1.432 RESID 82 (N): H 8.040 8.040 8.168 -0.128 N HA C CA CB H RESID 3 (P): ----- -0.224 ----- 0.213 0.789 ----- RESID 4 (V): 1.631 -0.056 ----- 2.944 -2.771 -0.104 RESID 5 (C): 8.569 0.285 ----- -6.175 ----- 1.031 RESID 6 (G): 3.911 ----- ----- ----- ----- 0.603 RESID 7 (N): 2.685 -0.162 ----- ----- ----- 0.322 RESID 8 (K): -1.586 -0.456 ----- -1.474 1.655 0.539 RESID 9 (I): 1.394 -0.019 ----- 0.222 ----- -0.068 RESID 10 (L): 11.058 0.095 ----- 1.489 ----- 0.560 RESID 11 (E): 11.341 0.932 ----- ----- -0.057 0.631 RESID 12 (Q): 0.626 0.062 ----- -0.617 1.888 -0.509 RESID 13 (G): 8.222 ----- ----- ----- ----- 0.556 RESID 14 (E): -2.451 0.510 ----- ----- -0.139 0.289 RESID 15 (D): 3.420 0.333 ----- ----- ----- 0.671 RESID 16 (C): -1.687 -0.149 ----- -4.606 ----- -0.144 RESID 17 (D): -4.841 -0.147 ----- 1.982 ----- -0.011 RESID 18 (C): 3.054 0.165 ----- -0.826 16.808 0.959 RESID 19 (G): 0.745 ----- ----- ----- ----- -0.573 RESID 20 (S): 3.323 -0.097 ----- ----- -1.972 0.725 RESID 21 (P): ----- -0.348 ----- -1.656 ----- ----- RESID 22 (A): -4.577 -0.092 ----- 0.405 -0.362 -0.105 RESID 23 (N): -1.449 0.140 ----- -0.717 0.788 -0.050 RESID 24 (C): 1.330 0.561 ----- ----- 16.169 -0.648 RESID 25 (Q): 7.201 0.417 ----- -0.964 0.793 0.750 RESID 26 (D): -1.058 0.037 ----- ----- -0.009 -0.484 RESID 27 (R): 5.364 0.127 ----- -0.562 0.034 0.572 RESID 28 (C): -0.124 0.171 ----- -6.866 ----- -0.525 RESID 29 (C): 1.208 0.193 ----- ----- ----- -0.162 RESID 30 (N): 5.343 -0.345 ----- ----- -4.235 0.992 RESID 31 (A): -1.256 -0.244 ----- -0.275 0.824 0.121 RESID 32 (A): -5.715 0.162 ----- -0.490 0.481 -0.112 RESID 33 (T): -7.155 0.166 ----- -1.351 0.810 0.082 RESID 34 (C): -4.039 -0.404 ----- ----- ----- 0.825 RESID 35 (K): -1.392 0.361 ----- 0.212 ----- -0.337 RESID 36 (L): -4.255 ----- ----- ----- ----- -0.120 RESID 37 (T): -4.735 -0.199 ----- -0.802 ----- -0.546 RESID 38 (P): ----- 0.177 ----- 0.432 ----- ----- RESID 39 (G): 0.959 ----- ----- 0.278 ----- 0.191 RESID 40 (S): 2.102 -0.479 ----- 1.599 -1.803 0.446 RESID 41 (Q): 0.051 -0.171 ----- -1.038 -0.286 1.153 RESID 42 (C): -6.254 -0.078 ----- -5.247 ----- 0.305 RESID 43 (N): -9.879 0.115 ----- -0.287 ----- -0.099 RESID 44 (Y): -0.597 0.345 ----- -1.922 2.021 0.207 RESID 45 (G): -4.174 ----- ----- -0.798 ----- 0.066 RESID 46 (E): 0.952 0.245 ----- -0.708 -0.543 0.613 RESID 47 (C): -4.268 0.477 ----- -2.634 15.175 1.054 RESID 48 (C): 3.607 0.591 ----- -5.061 18.650 0.288 RESID 49 (D): 5.639 0.336 ----- -1.165 -0.504 1.394 RESID 50 (Q): 2.660 -0.013 ----- -0.226 -0.487 0.274 RESID 51 (C): -7.543 0.337 ----- ----- 17.596 0.207 RESID 52 (R): 3.460 0.293 ----- 0.824 -1.185 0.658 RESID 53 (F): -0.283 0.514 ----- -1.592 -0.851 0.086 RESID 54 (K): -1.254 0.062 ----- 1.241 1.593 -0.181 RESID 55 (K): -5.894 0.093 ----- -0.466 0.121 -0.074 RESID 56 (A): -0.385 -0.122 ----- -0.707 0.057 0.374 RESID 57 (G): -2.298 ----- ----- 0.260 ----- 0.001 RESID 58 (T): -2.666 -0.240 ----- 0.776 1.062 -0.137 RESID 59 (V): 2.744 0.129 ----- 1.532 -0.041 0.522 RESID 60 (C): -4.155 0.406 ----- -3.065 15.536 0.873 RESID 61 (R): 5.010 -0.228 ----- ----- ----- 0.243 RESID 62 (I): 9.440 -0.454 ----- -0.242 -1.763 0.030 RESID 63 (A): -3.782 -0.028 ----- -3.093 0.955 -0.779 RESID 64 (R): 1.997 -0.172 ----- 0.158 -0.346 -0.630 RESID 65 (G): 0.474 ----- ----- -0.159 ----- 0.138 RESID 66 (D): 1.668 0.106 ----- -0.103 -2.612 1.430 RESID 67 (W): -3.059 -0.222 ----- -0.709 -0.188 0.420 RESID 68 (N): -0.370 -0.115 ----- -0.887 -0.931 -0.497 RESID 69 (D): 0.209 0.258 ----- -2.937 -3.127 -0.223 RESID 70 (D): -1.064 0.263 ----- -1.689 0.768 -0.091 RESID 71 (Y): -5.255 0.359 ----- -0.870 -0.401 0.245 RESID 72 (C): -3.272 0.428 ----- -5.910 7.946 0.860 RESID 73 (T): -3.005 0.042 ----- 1.391 2.763 1.366 RESID 74 (G): 0.120 ----- ----- -1.359 ----- 0.699 RESID 75 (K): -1.145 -0.559 ----- -0.482 -0.553 0.445 RESID 76 (S): -1.003 0.538 ----- 4.874 0.077 -0.288 RESID 77 (S): 2.241 -0.265 ----- 1.588 0.422 0.675 RESID 78 (D): 0.739 0.361 ----- -1.386 -3.327 0.810 RESID 79 (C): 0.101 0.623 ----- -3.021 11.625 0.637 RESID 80 (P): ----- 0.303 ----- 0.479 0.042 ----- RESID 81 (W): -3.117 0.460 ----- -2.421 1.124 0.858 RESID 82 (N): 6.876 0.211 ----- -0.328 1.432 -0.128 DATA CS_STAT_INFO N RMS: 4.291 ppm Count: 76 Average Difference: -0.137 +/- 4.318 ppm DATA CS_STAT_INFO HA RMS: 0.359 ppm Count: 88 Average Difference: -0.127 +/- 0.338 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.239 ppm Count: 65 Average Difference: 0.848 +/- 2.089 ppm DATA CS_STAT_INFO CB RMS: 6.039 ppm Count: 54 Average Difference: -2.065 +/- 5.729 ppm DATA CS_STAT_INFO HN RMS: 0.582 ppm Count: 76 Average Difference: -0.265 +/- 0.522 ppm ############################################################################ For conformer 32: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.820 4.820 4.473 0.347 RESID 2 (P): CA 61.900 61.900 64.884 -2.984 RESID 3 (P): HA 4.110 4.110 4.589 -0.479 RESID 3 (P): CA 63.200 63.200 62.141 1.059 RESID 3 (P): CB 30.800 30.800 30.512 0.288 RESID 4 (V): N 121.900 121.900 118.992 2.908 RESID 4 (V): HA 4.180 4.180 4.286 -0.106 RESID 4 (V): CA 62.700 62.700 60.209 2.491 RESID 4 (V): CB 31.800 31.800 34.979 -3.179 RESID 4 (V): H 8.200 8.200 7.551 0.649 RESID 5 (C): N 133.000 133.000 124.701 8.299 RESID 5 (C): HA 5.000 5.000 4.793 0.207 RESID 5 (C): CA 53.100 53.100 59.178 -6.078 RESID 5 (C): H 9.470 9.470 8.883 0.587 RESID 6 (G): N 121.200 121.200 116.234 4.966 RESID 6 (G): H 9.580 9.580 8.860 0.720 RESID 7 (N): N 120.500 120.500 119.047 1.453 RESID 7 (N): HA 4.730 4.730 4.750 -0.020 RESID 7 (N): H 8.270 8.270 7.810 0.460 RESID 8 (K): N 113.600 113.600 115.936 -2.336 RESID 8 (K): HA 3.380 3.380 4.090 -0.710 RESID 8 (K): CA 56.800 56.800 57.787 -0.987 RESID 8 (K): CB 33.000 33.000 31.515 1.485 RESID 8 (K): H 8.800 8.800 8.240 0.560 RESID 9 (I): N 119.200 119.200 117.582 1.618 RESID 9 (I): HA 4.240 4.240 4.319 -0.079 RESID 9 (I): CA 59.700 59.700 58.825 0.875 RESID 9 (I): H 7.500 7.500 7.438 0.062 RESID 10 (L): N 135.300 135.300 126.279 9.021 RESID 10 (L): HA 4.510 4.510 4.286 0.224 RESID 10 (L): CA 55.700 55.700 54.563 1.137 RESID 10 (L): H 9.270 9.270 8.731 0.539 RESID 11 (E): N 131.700 131.700 118.688 13.012 RESID 11 (E): HA 4.610 4.610 3.856 0.754 RESID 11 (E): CB 29.100 29.100 28.684 0.416 RESID 11 (E): H 9.070 9.070 8.635 0.435 RESID 12 (Q): N 120.500 120.500 119.492 1.008 RESID 12 (Q): HA 4.060 4.060 3.982 0.078 RESID 12 (Q): CA 57.800 57.800 57.950 -0.150 RESID 12 (Q): CB 29.700 29.700 27.837 1.863 RESID 12 (Q): H 8.420 8.420 9.007 -0.587 RESID 13 (G): N 113.400 113.400 105.797 7.603 RESID 13 (G): H 8.840 8.840 8.168 0.672 RESID 14 (E): N 119.900 119.900 121.354 -1.454 RESID 14 (E): HA 4.640 4.640 4.215 0.425 RESID 14 (E): CB 29.800 29.800 30.229 -0.429 RESID 14 (E): H 8.180 8.180 8.388 -0.208 RESID 15 (D): N 119.300 119.300 114.846 4.454 RESID 15 (D): HA 4.790 4.790 4.527 0.263 RESID 15 (D): H 8.790 8.790 8.274 0.516 RESID 16 (C): N 114.200 114.200 115.334 -1.134 RESID 16 (C): HA 4.400 4.400 4.467 -0.067 RESID 16 (C): CA 53.900 53.900 58.476 -4.576 RESID 16 (C): H 7.780 7.780 7.975 -0.195 RESID 17 (D): N 116.500 116.500 121.126 -4.626 RESID 17 (D): HA 4.610 4.610 4.825 -0.215 RESID 17 (D): CA 55.300 55.300 52.908 2.392 RESID 17 (D): H 8.240 8.240 8.291 -0.051 RESID 18 (C): N 121.400 121.400 119.723 1.677 RESID 18 (C): HA 5.180 5.180 4.862 0.318 RESID 18 (C): CA 54.500 54.500 57.859 -3.359 RESID 18 (C): CB 47.900 47.900 31.016 16.884 RESID 18 (C): H 9.110 9.110 8.482 0.628 RESID 19 (G): N 109.200 109.200 110.257 -1.057 RESID 19 (G): H 8.350 8.350 8.723 -0.373 RESID 20 (S): N 117.000 117.000 114.435 2.565 RESID 20 (S): HA 4.790 4.790 4.818 -0.028 RESID 20 (S): CB 62.800 62.800 64.829 -2.030 RESID 20 (S): H 8.630 8.630 7.861 0.769 RESID 21 (P): HA 4.120 4.120 4.242 -0.122 RESID 21 (P): CA 63.100 63.100 65.451 -2.351 RESID 22 (A): N 116.400 116.400 116.926 -0.526 RESID 22 (A): HA 4.190 4.190 4.357 -0.167 RESID 22 (A): CA 54.100 54.100 53.650 0.450 RESID 22 (A): CB 18.700 18.700 19.417 -0.717 RESID 22 (A): H 8.020 8.020 7.885 0.135 RESID 23 (N): N 113.600 113.600 116.122 -2.522 RESID 23 (N): HA 4.880 4.880 4.836 0.044 RESID 23 (N): CA 53.000 53.000 52.765 0.235 RESID 23 (N): CB 40.500 40.500 39.831 0.669 RESID 23 (N): H 7.620 7.620 8.141 -0.521 RESID 24 (C): N 121.000 121.000 122.628 -1.628 RESID 24 (C): HA 4.770 4.770 4.309 0.461 RESID 24 (C): CB 42.600 42.600 25.092 17.508 RESID 24 (C): H 7.790 7.790 8.028 -0.238 RESID 25 (Q): N 129.500 129.500 127.801 1.699 RESID 25 (Q): HA 4.610 4.610 4.332 0.278 RESID 25 (Q): CA 55.400 55.400 55.453 -0.052 RESID 25 (Q): CB 29.700 29.700 27.404 2.296 RESID 25 (Q): H 9.270 9.270 8.381 0.889 RESID 26 (D): N 119.600 119.600 121.189 -1.589 RESID 26 (D): HA 4.890 4.890 4.842 0.048 RESID 26 (D): CB 42.700 42.700 42.916 -0.216 RESID 26 (D): H 7.670 7.670 7.897 -0.227 RESID 27 (R): N 125.100 125.100 122.392 2.708 RESID 27 (R): HA 4.230 4.230 4.057 0.173 RESID 27 (R): CA 57.600 57.600 58.353 -0.754 RESID 27 (R): CB 29.700 29.700 30.252 -0.552 RESID 27 (R): H 9.050 9.050 8.572 0.478 RESID 28 (C): N 115.300 115.300 114.333 0.967 RESID 28 (C): HA 4.740 4.740 4.516 0.224 RESID 28 (C): CA 52.600 52.600 57.971 -5.371 RESID 28 (C): H 7.880 7.880 8.012 -0.132 RESID 29 (C): N 118.400 118.400 117.834 0.566 RESID 29 (C): HA 4.790 4.790 4.562 0.228 RESID 29 (C): H 7.650 7.650 7.648 0.002 RESID 30 (N): N 127.300 127.300 122.616 4.684 RESID 30 (N): HA 4.690 4.690 5.037 -0.347 RESID 30 (N): CB 37.600 37.600 41.952 -4.352 RESID 30 (N): H 9.040 9.040 7.993 1.047 RESID 31 (A): N 128.800 128.800 129.836 -1.036 RESID 31 (A): HA 4.310 4.310 4.551 -0.241 RESID 31 (A): CA 54.200 54.200 54.455 -0.255 RESID 31 (A): CB 19.700 19.700 18.859 0.841 RESID 31 (A): H 8.510 8.510 8.583 -0.073 RESID 32 (A): N 113.300 113.300 119.049 -5.749 RESID 32 (A): HA 4.220 4.220 4.052 0.168 RESID 32 (A): CA 53.700 53.700 54.196 -0.496 RESID 32 (A): CB 19.300 19.300 18.795 0.505 RESID 32 (A): H 8.150 8.150 8.269 -0.119 RESID 33 (T): N 104.100 104.100 111.153 -7.053 RESID 33 (T): HA 4.540 4.540 4.374 0.166 RESID 33 (T): CA 60.500 60.500 61.840 -1.340 RESID 33 (T): CB 70.900 70.900 70.073 0.827 RESID 33 (T): H 7.420 7.420 7.339 0.081 RESID 34 (C): N 115.600 115.600 119.276 -3.676 RESID 34 (C): HA 3.960 3.960 4.317 -0.357 RESID 34 (C): H 8.990 8.990 8.043 0.947 RESID 35 (K): N 115.000 115.000 116.528 -1.528 RESID 35 (K): HA 4.850 4.850 4.512 0.338 RESID 35 (K): CA 55.100 55.100 54.884 0.216 RESID 35 (K): H 7.310 7.310 7.648 -0.338 RESID 36 (L): N 119.000 119.000 122.793 -3.793 RESID 36 (L): H 8.630 8.630 8.596 0.034 RESID 37 (T): N 113.100 113.100 117.209 -4.109 RESID 37 (T): HA 4.250 4.250 4.485 -0.235 RESID 37 (T): CA 59.700 59.700 60.042 -0.342 RESID 37 (T): H 8.120 8.120 8.154 -0.034 RESID 38 (P): HA 4.380 4.380 4.278 0.102 RESID 38 (P): CA 64.700 64.700 64.253 0.447 RESID 39 (G): N 113.100 113.100 112.380 0.720 RESID 39 (G): CA 45.100 45.100 44.683 0.417 RESID 39 (G): H 8.820 8.820 8.714 0.106 RESID 40 (S): N 117.600 117.600 117.347 0.253 RESID 40 (S): HA 4.520 4.520 4.812 -0.292 RESID 40 (S): CA 59.000 59.000 57.664 1.336 RESID 40 (S): CB 63.700 63.700 65.069 -1.369 RESID 40 (S): H 8.200 8.200 8.067 0.133 RESID 41 (Q): N 120.700 120.700 121.018 -0.318 RESID 41 (Q): HA 4.070 4.070 4.402 -0.332 RESID 41 (Q): CA 55.100 55.100 55.656 -0.556 RESID 41 (Q): CB 30.100 30.100 31.517 -1.417 RESID 41 (Q): H 9.150 9.150 8.243 0.907 RESID 42 (C): N 113.300 113.300 114.357 -1.057 RESID 42 (C): HA 4.530 4.530 3.990 0.540 RESID 42 (C): CA 53.600 53.600 57.075 -3.475 RESID 42 (C): H 7.630 7.630 7.246 0.384 RESID 43 (N): N 115.000 115.000 116.195 -1.195 RESID 43 (N): HA 4.880 4.880 4.629 0.251 RESID 43 (N): CA 53.000 53.000 53.983 -0.983 RESID 43 (N): H 8.840 8.840 8.733 0.107 RESID 44 (Y): N 117.400 117.400 118.763 -1.363 RESID 44 (Y): HA 4.920 4.920 4.733 0.187 RESID 44 (Y): CA 56.100 56.100 56.831 -0.732 RESID 44 (Y): CB 41.000 41.000 40.618 0.382 RESID 44 (Y): H 7.780 7.780 7.639 0.141 RESID 45 (G): N 109.700 109.700 113.054 -3.354 RESID 45 (G): CA 44.300 44.300 44.622 -0.322 RESID 45 (G): H 8.130 8.130 7.721 0.409 RESID 46 (E): N 120.800 120.800 119.689 1.111 RESID 46 (E): HA 4.300 4.300 4.068 0.232 RESID 46 (E): CA 58.500 58.500 59.334 -0.834 RESID 46 (E): CB 29.300 29.300 29.875 -0.575 RESID 46 (E): H 9.240 9.240 8.488 0.752 RESID 47 (C): N 112.400 112.400 117.211 -4.811 RESID 47 (C): HA 4.860 4.860 4.488 0.372 RESID 47 (C): CA 57.100 57.100 60.399 -3.299 RESID 47 (C): CB 41.200 41.200 26.219 14.981 RESID 47 (C): H 8.540 8.540 7.473 1.067 RESID 48 (C): N 123.200 123.200 120.564 2.636 RESID 48 (C): HA 5.170 5.170 4.499 0.671 RESID 48 (C): CA 54.700 54.700 59.543 -4.843 RESID 48 (C): CB 45.700 45.700 26.818 18.882 RESID 48 (C): H 7.850 7.850 7.597 0.253 RESID 49 (D): N 127.700 127.700 128.163 -0.463 RESID 49 (D): HA 4.930 4.930 4.704 0.226 RESID 49 (D): CA 53.500 53.500 54.726 -1.226 RESID 49 (D): CB 42.400 42.400 42.626 -0.226 RESID 49 (D): H 9.700 9.700 8.230 1.470 RESID 50 (Q): N 126.800 126.800 124.094 2.706 RESID 50 (Q): HA 3.950 3.950 3.999 -0.049 RESID 50 (Q): CA 56.800 56.800 56.817 -0.017 RESID 50 (Q): CB 26.500 26.500 27.191 -0.691 RESID 50 (Q): H 9.500 9.500 8.970 0.530 RESID 51 (C): N 105.800 105.800 113.817 -8.017 RESID 51 (C): HA 4.640 4.640 4.132 0.508 RESID 51 (C): CB 43.200 43.200 25.477 17.723 RESID 51 (C): H 8.660 8.660 8.386 0.274 RESID 52 (R): N 121.000 121.000 118.448 2.552 RESID 52 (R): HA 4.680 4.680 4.405 0.275 RESID 52 (R): CA 55.300 55.300 54.335 0.965 RESID 52 (R): CB 33.100 33.100 33.733 -0.633 RESID 52 (R): H 7.980 7.980 7.223 0.757 RESID 53 (F): N 120.300 120.300 124.221 -3.921 RESID 53 (F): HA 5.040 5.040 4.501 0.539 RESID 53 (F): CA 56.100 56.100 57.841 -1.741 RESID 53 (F): CB 38.200 38.200 39.127 -0.927 RESID 53 (F): H 8.400 8.400 8.518 -0.118 RESID 54 (K): N 123.300 123.300 125.679 -2.379 RESID 54 (K): HA 4.260 4.260 4.148 0.112 RESID 54 (K): CA 57.500 57.500 56.542 0.958 RESID 54 (K): CB 34.200 34.200 32.619 1.581 RESID 54 (K): H 8.530 8.530 8.907 -0.377 RESID 55 (K): N 119.400 119.400 125.212 -5.812 RESID 55 (K): HA 4.110 4.110 4.009 0.101 RESID 55 (K): CA 56.500 56.500 56.637 -0.137 RESID 55 (K): CB 33.300 33.300 33.187 0.113 RESID 55 (K): H 8.440 8.440 8.386 0.054 RESID 56 (A): N 126.700 126.700 127.900 -1.200 RESID 56 (A): HA 3.930 3.930 4.034 -0.104 RESID 56 (A): CA 52.900 52.900 53.579 -0.679 RESID 56 (A): CB 18.100 18.100 18.559 -0.459 RESID 56 (A): H 8.930 8.930 8.612 0.318 RESID 57 (G): N 109.300 109.300 111.881 -2.581 RESID 57 (G): CA 45.100 45.100 44.882 0.218 RESID 57 (G): H 8.460 8.460 8.419 0.041 RESID 58 (T): N 117.200 117.200 120.034 -2.834 RESID 58 (T): HA 4.260 4.260 4.435 -0.175 RESID 58 (T): CA 63.300 63.300 63.251 0.049 RESID 58 (T): CB 69.600 69.600 69.140 0.460 RESID 58 (T): H 7.660 7.660 7.736 -0.076 RESID 59 (V): N 130.400 130.400 128.169 2.231 RESID 59 (V): HA 3.900 3.900 3.594 0.306 RESID 59 (V): CA 64.400 64.400 62.541 1.859 RESID 59 (V): CB 31.900 31.900 31.744 0.156 RESID 59 (V): H 9.190 9.190 8.697 0.493 RESID 60 (C): N 121.800 121.800 125.885 -4.085 RESID 60 (C): HA 5.050 5.050 4.629 0.421 RESID 60 (C): CA 54.400 54.400 58.291 -3.891 RESID 60 (C): CB 43.000 43.000 28.413 14.587 RESID 60 (C): H 9.130 9.130 8.593 0.537 RESID 61 (R): N 124.100 124.100 119.264 4.836 RESID 61 (R): HA 4.360 4.360 4.662 -0.302 RESID 61 (R): H 7.580 7.580 7.268 0.312 RESID 62 (I): N 126.200 126.200 117.990 8.210 RESID 62 (I): HA 4.090 4.090 4.558 -0.468 RESID 62 (I): CA 60.300 60.300 60.703 -0.403 RESID 62 (I): CB 38.700 38.700 41.047 -2.347 RESID 62 (I): H 8.490 8.490 8.465 0.025 RESID 63 (A): N 129.400 129.400 132.826 -3.426 RESID 63 (A): HA 4.310 4.310 4.263 0.047 RESID 63 (A): CA 51.900 51.900 55.028 -3.128 RESID 63 (A): CB 20.600 20.600 19.410 1.190 RESID 63 (A): H 8.100 8.100 8.998 -0.898 RESID 64 (R): N 120.500 120.500 117.896 2.604 RESID 64 (R): HA 4.290 4.290 4.388 -0.098 RESID 64 (R): CA 56.200 56.200 56.252 -0.051 RESID 64 (R): CB 30.500 30.500 30.612 -0.112 RESID 64 (R): H 8.140 8.140 8.614 -0.474 RESID 65 (G): N 110.500 110.500 109.969 0.531 RESID 65 (G): CA 45.100 45.100 45.119 -0.019 RESID 65 (G): H 8.040 8.040 7.843 0.197 RESID 66 (D): N 120.700 120.700 120.918 -0.218 RESID 66 (D): HA 4.610 4.610 4.852 -0.242 RESID 66 (D): CA 53.300 53.300 53.700 -0.400 RESID 66 (D): CB 37.600 37.600 40.981 -3.381 RESID 66 (D): H 8.380 8.380 6.867 1.513 RESID 67 (W): N 120.100 120.100 124.163 -4.063 RESID 67 (W): HA 4.760 4.760 5.035 -0.275 RESID 67 (W): CA 57.200 57.200 58.261 -1.061 RESID 67 (W): CB 29.100 29.100 29.601 -0.501 RESID 67 (W): H 7.950 7.950 7.925 0.025 RESID 68 (N): N 118.400 118.400 117.782 0.618 RESID 68 (N): HA 4.790 4.790 4.953 -0.163 RESID 68 (N): CA 52.800 52.800 53.721 -0.921 RESID 68 (N): CB 39.300 39.300 40.427 -1.127 RESID 68 (N): H 8.180 8.180 8.539 -0.359 RESID 69 (D): N 118.500 118.500 118.952 -0.452 RESID 69 (D): HA 4.620 4.620 4.458 0.162 RESID 69 (D): CA 53.200 53.200 56.219 -3.019 RESID 69 (D): CB 38.000 38.000 41.209 -3.209 RESID 69 (D): H 8.130 8.130 8.596 -0.466 RESID 70 (D): N 120.500 120.500 120.859 -0.359 RESID 70 (D): HA 5.100 5.100 5.015 0.085 RESID 70 (D): CA 52.500 52.500 53.452 -0.952 RESID 70 (D): CB 42.600 42.600 42.237 0.363 RESID 70 (D): H 8.140 8.140 8.464 -0.324 RESID 71 (Y): N 118.900 118.900 123.437 -4.537 RESID 71 (Y): HA 5.210 5.210 4.828 0.382 RESID 71 (Y): CA 56.300 56.300 57.389 -1.089 RESID 71 (Y): CB 42.200 42.200 42.839 -0.639 RESID 71 (Y): H 8.450 8.450 8.190 0.260 RESID 72 (C): N 119.800 119.800 121.917 -2.117 RESID 72 (C): HA 4.900 4.900 4.405 0.495 RESID 72 (C): CA 53.400 53.400 60.417 -7.017 RESID 72 (C): CB 37.200 37.200 28.525 8.675 RESID 72 (C): H 9.330 9.330 8.487 0.843 RESID 73 (T): N 112.700 112.700 113.445 -0.745 RESID 73 (T): HA 4.440 4.440 4.357 0.083 RESID 73 (T): CA 62.300 62.300 61.205 1.095 RESID 73 (T): CB 71.300 71.300 69.498 1.802 RESID 73 (T): H 9.980 9.980 8.651 1.329 RESID 74 (G): N 111.500 111.500 111.569 -0.069 RESID 74 (G): CA 45.300 45.300 46.498 -1.198 RESID 74 (G): H 8.530 8.530 7.941 0.589 RESID 75 (K): N 115.800 115.800 116.494 -0.694 RESID 75 (K): HA 4.090 4.090 4.583 -0.493 RESID 75 (K): CA 55.100 55.100 55.513 -0.413 RESID 75 (K): CB 34.200 34.200 33.980 0.220 RESID 75 (K): H 7.880 7.880 7.576 0.304 RESID 76 (S): N 111.000 111.000 112.117 -1.117 RESID 76 (S): HA 4.200 4.200 3.795 0.405 RESID 76 (S): CA 61.300 61.300 56.543 4.757 RESID 76 (S): CB 64.300 64.300 64.148 0.152 RESID 76 (S): H 6.510 6.510 6.829 -0.319 RESID 77 (S): N 117.300 117.300 115.256 2.044 RESID 77 (S): HA 4.210 4.210 4.225 -0.015 RESID 77 (S): CA 59.800 59.800 59.272 0.528 RESID 77 (S): CB 64.400 64.400 63.416 0.984 RESID 77 (S): H 9.070 9.070 8.192 0.878 RESID 78 (D): N 122.100 122.100 121.663 0.437 RESID 78 (D): HA 4.950 4.950 4.699 0.251 RESID 78 (D): CA 52.400 52.400 54.183 -1.783 RESID 78 (D): CB 40.800 40.800 44.071 -3.271 RESID 78 (D): H 8.340 8.340 7.635 0.705 RESID 79 (C): N 122.300 122.300 121.064 1.236 RESID 79 (C): HA 5.320 5.320 4.695 0.625 RESID 79 (C): CA 52.000 52.000 55.124 -3.124 RESID 79 (C): CB 39.300 39.300 28.272 11.028 RESID 79 (C): H 9.010 9.010 8.311 0.699 RESID 80 (P): HA 4.420 4.420 4.191 0.229 RESID 80 (P): CA 63.500 63.500 62.502 0.998 RESID 80 (P): CB 32.400 32.400 32.307 0.093 RESID 81 (W): N 120.500 120.500 122.957 -2.457 RESID 81 (W): HA 4.550 4.550 4.143 0.407 RESID 81 (W): CA 56.400 56.400 58.630 -2.229 RESID 81 (W): CB 29.500 29.500 28.164 1.336 RESID 81 (W): H 8.400 8.400 7.534 0.866 RESID 82 (N): N 120.400 120.400 113.215 7.185 RESID 82 (N): HA 4.750 4.750 4.577 0.173 RESID 82 (N): CA 53.100 53.100 53.832 -0.732 RESID 82 (N): CB 39.000 39.000 36.404 2.596 RESID 82 (N): H 8.040 8.040 8.107 -0.067 N HA C CA CB H RESID 3 (P): ----- -0.479 ----- 1.059 0.288 ----- RESID 4 (V): 2.908 -0.106 ----- 2.491 -3.179 0.649 RESID 5 (C): 8.299 0.207 ----- -6.078 ----- 0.587 RESID 6 (G): 4.966 ----- ----- ----- ----- 0.720 RESID 7 (N): 1.453 -0.020 ----- ----- ----- 0.460 RESID 8 (K): -2.336 -0.710 ----- -0.987 1.485 0.560 RESID 9 (I): 1.618 -0.079 ----- 0.875 ----- 0.062 RESID 10 (L): 9.021 0.224 ----- 1.137 ----- 0.539 RESID 11 (E): 13.012 0.754 ----- ----- 0.416 0.435 RESID 12 (Q): 1.008 0.078 ----- -0.150 1.863 -0.587 RESID 13 (G): 7.603 ----- ----- ----- ----- 0.672 RESID 14 (E): -1.454 0.425 ----- ----- -0.429 -0.208 RESID 15 (D): 4.454 0.263 ----- ----- ----- 0.516 RESID 16 (C): -1.134 -0.067 ----- -4.576 ----- -0.195 RESID 17 (D): -4.626 -0.215 ----- 2.392 ----- -0.051 RESID 18 (C): 1.677 0.318 ----- -3.359 16.884 0.628 RESID 19 (G): -1.057 ----- ----- ----- ----- -0.373 RESID 20 (S): 2.565 -0.028 ----- ----- -2.030 0.769 RESID 21 (P): ----- -0.122 ----- -2.351 ----- ----- RESID 22 (A): -0.526 -0.167 ----- 0.450 -0.717 0.135 RESID 23 (N): -2.522 0.044 ----- 0.235 0.669 -0.521 RESID 24 (C): -1.628 0.461 ----- ----- 17.508 -0.238 RESID 25 (Q): 1.699 0.278 ----- -0.052 2.296 0.889 RESID 26 (D): -1.589 0.048 ----- ----- -0.216 -0.227 RESID 27 (R): 2.708 0.173 ----- -0.754 -0.552 0.478 RESID 28 (C): 0.967 0.224 ----- -5.371 ----- -0.132 RESID 29 (C): 0.566 0.228 ----- ----- ----- 0.002 RESID 30 (N): 4.684 -0.347 ----- ----- -4.352 1.047 RESID 31 (A): -1.036 -0.241 ----- -0.255 0.841 -0.073 RESID 32 (A): -5.749 0.168 ----- -0.496 0.505 -0.119 RESID 33 (T): -7.053 0.166 ----- -1.340 0.827 0.081 RESID 34 (C): -3.676 -0.357 ----- ----- ----- 0.947 RESID 35 (K): -1.528 0.338 ----- 0.216 ----- -0.338 RESID 36 (L): -3.793 ----- ----- ----- ----- 0.034 RESID 37 (T): -4.109 -0.235 ----- -0.342 ----- -0.034 RESID 38 (P): ----- 0.102 ----- 0.447 ----- ----- RESID 39 (G): 0.720 ----- ----- 0.417 ----- 0.106 RESID 40 (S): 0.253 -0.292 ----- 1.336 -1.369 0.133 RESID 41 (Q): -0.318 -0.332 ----- -0.556 -1.417 0.907 RESID 42 (C): -1.057 0.540 ----- -3.475 ----- 0.384 RESID 43 (N): -1.195 0.251 ----- -0.983 ----- 0.107 RESID 44 (Y): -1.363 0.187 ----- -0.732 0.382 0.141 RESID 45 (G): -3.354 ----- ----- -0.322 ----- 0.409 RESID 46 (E): 1.111 0.232 ----- -0.834 -0.575 0.752 RESID 47 (C): -4.811 0.372 ----- -3.299 14.981 1.067 RESID 48 (C): 2.636 0.671 ----- -4.843 18.882 0.253 RESID 49 (D): -0.463 0.226 ----- -1.226 -0.226 1.470 RESID 50 (Q): 2.706 -0.049 ----- -0.017 -0.691 0.530 RESID 51 (C): -8.017 0.508 ----- ----- 17.723 0.274 RESID 52 (R): 2.552 0.275 ----- 0.965 -0.633 0.757 RESID 53 (F): -3.921 0.539 ----- -1.741 -0.927 -0.118 RESID 54 (K): -2.379 0.112 ----- 0.958 1.581 -0.377 RESID 55 (K): -5.812 0.101 ----- -0.137 0.113 0.054 RESID 56 (A): -1.200 -0.104 ----- -0.679 -0.459 0.318 RESID 57 (G): -2.581 ----- ----- 0.218 ----- 0.041 RESID 58 (T): -2.834 -0.175 ----- 0.049 0.460 -0.076 RESID 59 (V): 2.231 0.306 ----- 1.859 0.156 0.493 RESID 60 (C): -4.085 0.421 ----- -3.891 14.587 0.537 RESID 61 (R): 4.836 -0.302 ----- ----- ----- 0.312 RESID 62 (I): 8.210 -0.468 ----- -0.403 -2.347 0.025 RESID 63 (A): -3.426 0.047 ----- -3.128 1.190 -0.898 RESID 64 (R): 2.604 -0.098 ----- -0.051 -0.112 -0.474 RESID 65 (G): 0.531 ----- ----- -0.019 ----- 0.197 RESID 66 (D): -0.218 -0.242 ----- -0.400 -3.381 1.513 RESID 67 (W): -4.063 -0.275 ----- -1.061 -0.501 0.025 RESID 68 (N): 0.618 -0.163 ----- -0.921 -1.127 -0.359 RESID 69 (D): -0.452 0.162 ----- -3.019 -3.209 -0.466 RESID 70 (D): -0.359 0.085 ----- -0.952 0.363 -0.324 RESID 71 (Y): -4.537 0.382 ----- -1.089 -0.639 0.260 RESID 72 (C): -2.117 0.495 ----- -7.017 8.675 0.843 RESID 73 (T): -0.745 0.083 ----- 1.095 1.802 1.329 RESID 74 (G): -0.069 ----- ----- -1.198 ----- 0.589 RESID 75 (K): -0.694 -0.493 ----- -0.413 0.220 0.304 RESID 76 (S): -1.117 0.405 ----- 4.757 0.152 -0.319 RESID 77 (S): 2.044 -0.015 ----- 0.528 0.984 0.878 RESID 78 (D): 0.437 0.251 ----- -1.783 -3.271 0.705 RESID 79 (C): 1.236 0.625 ----- -3.124 11.028 0.699 RESID 80 (P): ----- 0.229 ----- 0.998 0.093 ----- RESID 81 (W): -2.457 0.407 ----- -2.229 1.336 0.866 RESID 82 (N): 7.185 0.173 ----- -0.732 2.596 -0.067 DATA CS_STAT_INFO N RMS: 3.786 ppm Count: 76 Average Difference: -0.022 +/- 3.811 ppm DATA CS_STAT_INFO HA RMS: 0.359 ppm Count: 88 Average Difference: -0.123 +/- 0.339 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.240 ppm Count: 65 Average Difference: 0.875 +/- 2.078 ppm DATA CS_STAT_INFO CB RMS: 6.097 ppm Count: 54 Average Difference: -2.010 +/- 5.810 ppm DATA CS_STAT_INFO HN RMS: 0.568 ppm Count: 76 Average Difference: -0.275 +/- 0.500 ppm ############################################################################ For conformer 33: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.820 4.820 4.481 0.339 RESID 2 (P): CA 61.900 61.900 64.724 -2.824 RESID 3 (P): HA 4.110 4.110 4.369 -0.259 RESID 3 (P): CA 63.200 63.200 62.631 0.569 RESID 3 (P): CB 30.800 30.800 31.082 -0.282 RESID 4 (V): N 121.900 121.900 120.459 1.441 RESID 4 (V): HA 4.180 4.180 4.497 -0.317 RESID 4 (V): CA 62.700 62.700 60.068 2.632 RESID 4 (V): CB 31.800 31.800 32.601 -0.801 RESID 4 (V): H 8.200 8.200 7.699 0.501 RESID 5 (C): N 133.000 133.000 127.975 5.025 RESID 5 (C): HA 5.000 5.000 4.507 0.493 RESID 5 (C): CA 53.100 53.100 60.026 -6.926 RESID 5 (C): H 9.470 9.470 9.504 -0.034 RESID 6 (G): N 121.200 121.200 115.888 5.312 RESID 6 (G): H 9.580 9.580 8.969 0.611 RESID 7 (N): N 120.500 120.500 118.398 2.102 RESID 7 (N): HA 4.730 4.730 4.757 -0.027 RESID 7 (N): H 8.270 8.270 7.977 0.293 RESID 8 (K): N 113.600 113.600 116.112 -2.512 RESID 8 (K): HA 3.380 3.380 3.890 -0.510 RESID 8 (K): CA 56.800 56.800 58.149 -1.349 RESID 8 (K): CB 33.000 33.000 31.301 1.699 RESID 8 (K): H 8.800 8.800 7.767 1.033 RESID 9 (I): N 119.200 119.200 117.356 1.844 RESID 9 (I): HA 4.240 4.240 4.460 -0.220 RESID 9 (I): CA 59.700 59.700 59.351 0.349 RESID 9 (I): H 7.500 7.500 7.659 -0.159 RESID 10 (L): N 135.300 135.300 123.827 11.473 RESID 10 (L): HA 4.510 4.510 4.612 -0.102 RESID 10 (L): CA 55.700 55.700 55.233 0.467 RESID 10 (L): H 9.270 9.270 8.807 0.463 RESID 11 (E): N 131.700 131.700 120.813 10.887 RESID 11 (E): HA 4.610 4.610 4.475 0.135 RESID 11 (E): CB 29.100 29.100 32.084 -2.984 RESID 11 (E): H 9.070 9.070 8.933 0.137 RESID 12 (Q): N 120.500 120.500 121.554 -1.054 RESID 12 (Q): HA 4.060 4.060 4.165 -0.105 RESID 12 (Q): CA 57.800 57.800 55.789 2.011 RESID 12 (Q): CB 29.700 29.700 27.057 2.643 RESID 12 (Q): H 8.420 8.420 8.022 0.398 RESID 13 (G): N 113.400 113.400 111.305 2.095 RESID 13 (G): H 8.840 8.840 8.650 0.190 RESID 14 (E): N 119.900 119.900 118.213 1.687 RESID 14 (E): HA 4.640 4.640 4.437 0.203 RESID 14 (E): CB 29.800 29.800 30.429 -0.629 RESID 14 (E): H 8.180 8.180 8.219 -0.039 RESID 15 (D): N 119.300 119.300 116.196 3.104 RESID 15 (D): HA 4.790 4.790 4.415 0.375 RESID 15 (D): H 8.790 8.790 8.802 -0.012 RESID 16 (C): N 114.200 114.200 116.503 -2.303 RESID 16 (C): HA 4.400 4.400 4.545 -0.145 RESID 16 (C): CA 53.900 53.900 58.542 -4.642 RESID 16 (C): H 7.780 7.780 7.918 -0.138 RESID 17 (D): N 116.500 116.500 120.994 -4.494 RESID 17 (D): HA 4.610 4.610 5.029 -0.419 RESID 17 (D): CA 55.300 55.300 52.932 2.368 RESID 17 (D): H 8.240 8.240 8.091 0.149 RESID 18 (C): N 121.400 121.400 118.934 2.466 RESID 18 (C): HA 5.180 5.180 4.780 0.400 RESID 18 (C): CA 54.500 54.500 58.206 -3.705 RESID 18 (C): CB 47.900 47.900 31.099 16.801 RESID 18 (C): H 9.110 9.110 8.483 0.627 RESID 19 (G): N 109.200 109.200 109.430 -0.230 RESID 19 (G): H 8.350 8.350 8.677 -0.327 RESID 20 (S): N 117.000 117.000 113.746 3.254 RESID 20 (S): HA 4.790 4.790 4.808 -0.018 RESID 20 (S): CB 62.800 62.800 64.573 -1.773 RESID 20 (S): H 8.630 8.630 7.680 0.950 RESID 21 (P): HA 4.120 4.120 4.277 -0.157 RESID 21 (P): CA 63.100 63.100 65.530 -2.430 RESID 22 (A): N 116.400 116.400 118.187 -1.787 RESID 22 (A): HA 4.190 4.190 4.220 -0.030 RESID 22 (A): CA 54.100 54.100 53.701 0.399 RESID 22 (A): CB 18.700 18.700 19.047 -0.347 RESID 22 (A): H 8.020 8.020 8.099 -0.079 RESID 23 (N): N 113.600 113.600 114.908 -1.308 RESID 23 (N): HA 4.880 4.880 4.795 0.085 RESID 23 (N): CA 53.000 53.000 52.600 0.400 RESID 23 (N): CB 40.500 40.500 40.129 0.371 RESID 23 (N): H 7.620 7.620 8.109 -0.489 RESID 24 (C): N 121.000 121.000 120.219 0.781 RESID 24 (C): HA 4.770 4.770 4.525 0.245 RESID 24 (C): CB 42.600 42.600 25.460 17.140 RESID 24 (C): H 7.790 7.790 7.749 0.041 RESID 25 (Q): N 129.500 129.500 126.763 2.737 RESID 25 (Q): HA 4.610 4.610 4.485 0.125 RESID 25 (Q): CA 55.400 55.400 55.480 -0.080 RESID 25 (Q): CB 29.700 29.700 30.146 -0.446 RESID 25 (Q): H 9.270 9.270 8.268 1.002 RESID 26 (D): N 119.600 119.600 123.457 -3.857 RESID 26 (D): HA 4.890 4.890 4.937 -0.047 RESID 26 (D): CB 42.700 42.700 41.521 1.179 RESID 26 (D): H 7.670 7.670 8.541 -0.871 RESID 27 (R): N 125.100 125.100 122.016 3.084 RESID 27 (R): HA 4.230 4.230 3.898 0.332 RESID 27 (R): CA 57.600 57.600 59.376 -1.776 RESID 27 (R): CB 29.700 29.700 29.090 0.610 RESID 27 (R): H 9.050 9.050 8.941 0.109 RESID 28 (C): N 115.300 115.300 117.987 -2.687 RESID 28 (C): HA 4.740 4.740 4.770 -0.030 RESID 28 (C): CA 52.600 52.600 58.050 -5.450 RESID 28 (C): H 7.880 7.880 9.098 -1.218 RESID 29 (C): N 118.400 118.400 120.550 -2.150 RESID 29 (C): HA 4.790 4.790 4.800 -0.010 RESID 29 (C): H 7.650 7.650 8.916 -1.266 RESID 30 (N): N 127.300 127.300 121.518 5.782 RESID 30 (N): HA 4.690 4.690 5.142 -0.452 RESID 30 (N): CB 37.600 37.600 42.020 -4.420 RESID 30 (N): H 9.040 9.040 8.313 0.727 RESID 31 (A): N 128.800 128.800 129.732 -0.932 RESID 31 (A): HA 4.310 4.310 4.667 -0.357 RESID 31 (A): CA 54.200 54.200 54.281 -0.081 RESID 31 (A): CB 19.700 19.700 18.933 0.767 RESID 31 (A): H 8.510 8.510 8.381 0.129 RESID 32 (A): N 113.300 113.300 118.849 -5.549 RESID 32 (A): HA 4.220 4.220 4.038 0.182 RESID 32 (A): CA 53.700 53.700 54.123 -0.423 RESID 32 (A): CB 19.300 19.300 18.734 0.566 RESID 32 (A): H 8.150 8.150 8.140 0.010 RESID 33 (T): N 104.100 104.100 110.466 -6.366 RESID 33 (T): HA 4.540 4.540 4.443 0.097 RESID 33 (T): CA 60.500 60.500 61.760 -1.260 RESID 33 (T): CB 70.900 70.900 70.148 0.752 RESID 33 (T): H 7.420 7.420 7.441 -0.021 RESID 34 (C): N 115.600 115.600 120.158 -4.558 RESID 34 (C): HA 3.960 3.960 4.304 -0.344 RESID 34 (C): H 8.990 8.990 8.172 0.818 RESID 35 (K): N 115.000 115.000 116.058 -1.058 RESID 35 (K): HA 4.850 4.850 4.944 -0.094 RESID 35 (K): CA 55.100 55.100 54.929 0.171 RESID 35 (K): H 7.310 7.310 7.780 -0.470 RESID 36 (L): N 119.000 119.000 121.805 -2.805 RESID 36 (L): H 8.630 8.630 8.748 -0.118 RESID 37 (T): N 113.100 113.100 116.096 -2.996 RESID 37 (T): HA 4.250 4.250 4.551 -0.301 RESID 37 (T): CA 59.700 59.700 60.340 -0.640 RESID 37 (T): H 8.120 8.120 8.859 -0.739 RESID 38 (P): HA 4.380 4.380 4.322 0.058 RESID 38 (P): CA 64.700 64.700 64.527 0.173 RESID 39 (G): N 113.100 113.100 111.368 1.732 RESID 39 (G): CA 45.100 45.100 44.886 0.214 RESID 39 (G): H 8.820 8.820 8.470 0.350 RESID 40 (S): N 117.600 117.600 115.079 2.521 RESID 40 (S): HA 4.520 4.520 4.840 -0.320 RESID 40 (S): CA 59.000 59.000 57.464 1.536 RESID 40 (S): CB 63.700 63.700 65.644 -1.944 RESID 40 (S): H 8.200 8.200 7.662 0.538 RESID 41 (Q): N 120.700 120.700 121.529 -0.829 RESID 41 (Q): HA 4.070 4.070 4.304 -0.234 RESID 41 (Q): CA 55.100 55.100 56.067 -0.967 RESID 41 (Q): CB 30.100 30.100 30.587 -0.487 RESID 41 (Q): H 9.150 9.150 8.050 1.100 RESID 42 (C): N 113.300 113.300 118.164 -4.864 RESID 42 (C): HA 4.530 4.530 4.685 -0.155 RESID 42 (C): CA 53.600 53.600 59.041 -5.441 RESID 42 (C): H 7.630 7.630 7.476 0.154 RESID 43 (N): N 115.000 115.000 123.607 -8.607 RESID 43 (N): HA 4.880 4.880 4.698 0.182 RESID 43 (N): CA 53.000 53.000 53.188 -0.188 RESID 43 (N): H 8.840 8.840 8.921 -0.081 RESID 44 (Y): N 117.400 117.400 116.479 0.921 RESID 44 (Y): HA 4.920 4.920 4.606 0.314 RESID 44 (Y): CA 56.100 56.100 58.339 -2.239 RESID 44 (Y): CB 41.000 41.000 38.651 2.349 RESID 44 (Y): H 7.780 7.780 7.369 0.411 RESID 45 (G): N 109.700 109.700 113.289 -3.589 RESID 45 (G): CA 44.300 44.300 45.135 -0.835 RESID 45 (G): H 8.130 8.130 7.915 0.215 RESID 46 (E): N 120.800 120.800 118.873 1.927 RESID 46 (E): HA 4.300 4.300 4.026 0.274 RESID 46 (E): CA 58.500 58.500 59.424 -0.924 RESID 46 (E): CB 29.300 29.300 29.837 -0.537 RESID 46 (E): H 9.240 9.240 8.547 0.693 RESID 47 (C): N 112.400 112.400 114.667 -2.267 RESID 47 (C): HA 4.860 4.860 4.652 0.208 RESID 47 (C): CA 57.100 57.100 59.181 -2.082 RESID 47 (C): CB 41.200 41.200 27.287 13.913 RESID 47 (C): H 8.540 8.540 7.384 1.156 RESID 48 (C): N 123.200 123.200 120.141 3.059 RESID 48 (C): HA 5.170 5.170 4.583 0.587 RESID 48 (C): CA 54.700 54.700 59.628 -4.928 RESID 48 (C): CB 45.700 45.700 27.042 18.658 RESID 48 (C): H 7.850 7.850 8.162 -0.312 RESID 49 (D): N 127.700 127.700 121.529 6.171 RESID 49 (D): HA 4.930 4.930 4.632 0.298 RESID 49 (D): CA 53.500 53.500 54.823 -1.323 RESID 49 (D): CB 42.400 42.400 43.781 -1.381 RESID 49 (D): H 9.700 9.700 8.262 1.438 RESID 50 (Q): N 126.800 126.800 124.067 2.733 RESID 50 (Q): HA 3.950 3.950 4.021 -0.071 RESID 50 (Q): CA 56.800 56.800 56.744 0.056 RESID 50 (Q): CB 26.500 26.500 27.442 -0.942 RESID 50 (Q): H 9.500 9.500 9.182 0.318 RESID 51 (C): N 105.800 105.800 113.015 -7.215 RESID 51 (C): HA 4.640 4.640 4.254 0.386 RESID 51 (C): CB 43.200 43.200 26.197 17.003 RESID 51 (C): H 8.660 8.660 8.555 0.105 RESID 52 (R): N 121.000 121.000 117.487 3.513 RESID 52 (R): HA 4.680 4.680 4.523 0.157 RESID 52 (R): CA 55.300 55.300 53.475 1.825 RESID 52 (R): CB 33.100 33.100 32.632 0.468 RESID 52 (R): H 7.980 7.980 7.347 0.633 RESID 53 (F): N 120.300 120.300 119.899 0.401 RESID 53 (F): HA 5.040 5.040 4.552 0.488 RESID 53 (F): CA 56.100 56.100 57.155 -1.055 RESID 53 (F): CB 38.200 38.200 39.227 -1.028 RESID 53 (F): H 8.400 8.400 8.355 0.045 RESID 54 (K): N 123.300 123.300 123.525 -0.225 RESID 54 (K): HA 4.260 4.260 4.253 0.007 RESID 54 (K): CA 57.500 57.500 56.061 1.439 RESID 54 (K): CB 34.200 34.200 32.274 1.926 RESID 54 (K): H 8.530 8.530 8.519 0.011 RESID 55 (K): N 119.400 119.400 125.628 -6.228 RESID 55 (K): HA 4.110 4.110 4.022 0.088 RESID 55 (K): CA 56.500 56.500 56.894 -0.394 RESID 55 (K): CB 33.300 33.300 33.302 -0.002 RESID 55 (K): H 8.440 8.440 8.154 0.286 RESID 56 (A): N 126.700 126.700 127.058 -0.358 RESID 56 (A): HA 3.930 3.930 4.060 -0.130 RESID 56 (A): CA 52.900 52.900 53.640 -0.740 RESID 56 (A): CB 18.100 18.100 18.212 -0.112 RESID 56 (A): H 8.930 8.930 8.575 0.355 RESID 57 (G): N 109.300 109.300 112.080 -2.780 RESID 57 (G): CA 45.100 45.100 44.817 0.283 RESID 57 (G): H 8.460 8.460 8.459 0.001 RESID 58 (T): N 117.200 117.200 119.720 -2.520 RESID 58 (T): HA 4.260 4.260 4.430 -0.170 RESID 58 (T): CA 63.300 63.300 63.442 -0.142 RESID 58 (T): CB 69.600 69.600 69.469 0.131 RESID 58 (T): H 7.660 7.660 7.773 -0.113 RESID 59 (V): N 130.400 130.400 127.419 2.981 RESID 59 (V): HA 3.900 3.900 4.057 -0.157 RESID 59 (V): CA 64.400 64.400 62.307 2.092 RESID 59 (V): CB 31.900 31.900 32.194 -0.294 RESID 59 (V): H 9.190 9.190 8.777 0.413 RESID 60 (C): N 121.800 121.800 126.332 -4.532 RESID 60 (C): HA 5.050 5.050 4.631 0.419 RESID 60 (C): CA 54.400 54.400 58.044 -3.644 RESID 60 (C): CB 43.000 43.000 27.541 15.460 RESID 60 (C): H 9.130 9.130 8.189 0.941 RESID 61 (R): N 124.100 124.100 119.330 4.770 RESID 61 (R): HA 4.360 4.360 4.562 -0.202 RESID 61 (R): H 7.580 7.580 7.364 0.216 RESID 62 (I): N 126.200 126.200 118.543 7.657 RESID 62 (I): HA 4.090 4.090 4.669 -0.579 RESID 62 (I): CA 60.300 60.300 60.575 -0.276 RESID 62 (I): CB 38.700 38.700 41.137 -2.437 RESID 62 (I): H 8.490 8.490 8.455 0.035 RESID 63 (A): N 129.400 129.400 132.232 -2.832 RESID 63 (A): HA 4.310 4.310 4.099 0.211 RESID 63 (A): CA 51.900 51.900 54.760 -2.860 RESID 63 (A): CB 20.600 20.600 18.877 1.724 RESID 63 (A): H 8.100 8.100 8.705 -0.605 RESID 64 (R): N 120.500 120.500 117.286 3.214 RESID 64 (R): HA 4.290 4.290 4.348 -0.058 RESID 64 (R): CA 56.200 56.200 56.167 0.033 RESID 64 (R): CB 30.500 30.500 30.544 -0.044 RESID 64 (R): H 8.140 8.140 8.453 -0.313 RESID 65 (G): N 110.500 110.500 109.399 1.101 RESID 65 (G): CA 45.100 45.100 45.040 0.060 RESID 65 (G): H 8.040 8.040 7.875 0.165 RESID 66 (D): N 120.700 120.700 120.938 -0.238 RESID 66 (D): HA 4.610 4.610 4.796 -0.186 RESID 66 (D): CA 53.300 53.300 53.804 -0.504 RESID 66 (D): CB 37.600 37.600 41.133 -3.533 RESID 66 (D): H 8.380 8.380 6.985 1.395 RESID 67 (W): N 120.100 120.100 123.273 -3.173 RESID 67 (W): HA 4.760 4.760 5.016 -0.256 RESID 67 (W): CA 57.200 57.200 58.186 -0.986 RESID 67 (W): CB 29.100 29.100 29.634 -0.534 RESID 67 (W): H 7.950 7.950 7.945 0.005 RESID 68 (N): N 118.400 118.400 117.431 0.969 RESID 68 (N): HA 4.790 4.790 4.951 -0.161 RESID 68 (N): CA 52.800 52.800 53.574 -0.774 RESID 68 (N): CB 39.300 39.300 40.560 -1.260 RESID 68 (N): H 8.180 8.180 8.636 -0.456 RESID 69 (D): N 118.500 118.500 119.371 -0.871 RESID 69 (D): HA 4.620 4.620 4.497 0.123 RESID 69 (D): CA 53.200 53.200 56.386 -3.186 RESID 69 (D): CB 38.000 38.000 41.176 -3.176 RESID 69 (D): H 8.130 8.130 8.455 -0.325 RESID 70 (D): N 120.500 120.500 120.301 0.199 RESID 70 (D): HA 5.100 5.100 5.255 -0.155 RESID 70 (D): CA 52.500 52.500 52.691 -0.191 RESID 70 (D): CB 42.600 42.600 42.868 -0.268 RESID 70 (D): H 8.140 8.140 8.229 -0.089 RESID 71 (Y): N 118.900 118.900 123.900 -5.000 RESID 71 (Y): HA 5.210 5.210 5.132 0.078 RESID 71 (Y): CA 56.300 56.300 56.998 -0.699 RESID 71 (Y): CB 42.200 42.200 42.575 -0.374 RESID 71 (Y): H 8.450 8.450 8.397 0.053 RESID 72 (C): N 119.800 119.800 122.988 -3.188 RESID 72 (C): HA 4.900 4.900 4.484 0.416 RESID 72 (C): CA 53.400 53.400 59.320 -5.920 RESID 72 (C): CB 37.200 37.200 29.298 7.902 RESID 72 (C): H 9.330 9.330 8.791 0.539 RESID 73 (T): N 112.700 112.700 115.997 -3.297 RESID 73 (T): HA 4.440 4.440 4.416 0.024 RESID 73 (T): CA 62.300 62.300 61.311 0.989 RESID 73 (T): CB 71.300 71.300 69.182 2.118 RESID 73 (T): H 9.980 9.980 8.749 1.231 RESID 74 (G): N 111.500 111.500 111.324 0.176 RESID 74 (G): CA 45.300 45.300 46.663 -1.363 RESID 74 (G): H 8.530 8.530 7.895 0.635 RESID 75 (K): N 115.800 115.800 117.558 -1.758 RESID 75 (K): HA 4.090 4.090 4.709 -0.619 RESID 75 (K): CA 55.100 55.100 55.658 -0.558 RESID 75 (K): CB 34.200 34.200 34.356 -0.156 RESID 75 (K): H 7.880 7.880 7.525 0.355 RESID 76 (S): N 111.000 111.000 112.677 -1.677 RESID 76 (S): HA 4.200 4.200 4.008 0.192 RESID 76 (S): CA 61.300 61.300 56.765 4.535 RESID 76 (S): CB 64.300 64.300 64.018 0.282 RESID 76 (S): H 6.510 6.510 6.920 -0.410 RESID 77 (S): N 117.300 117.300 113.797 3.503 RESID 77 (S): HA 4.210 4.210 4.309 -0.099 RESID 77 (S): CA 59.800 59.800 58.381 1.419 RESID 77 (S): CB 64.400 64.400 63.840 0.560 RESID 77 (S): H 9.070 9.070 8.160 0.910 RESID 78 (D): N 122.100 122.100 121.851 0.249 RESID 78 (D): HA 4.950 4.950 4.796 0.154 RESID 78 (D): CA 52.400 52.400 53.886 -1.486 RESID 78 (D): CB 40.800 40.800 44.173 -3.373 RESID 78 (D): H 8.340 8.340 7.280 1.060 RESID 79 (C): N 122.300 122.300 121.907 0.393 RESID 79 (C): HA 5.320 5.320 4.957 0.363 RESID 79 (C): CA 52.000 52.000 55.749 -3.749 RESID 79 (C): CB 39.300 39.300 27.950 11.350 RESID 79 (C): H 9.010 9.010 8.283 0.727 RESID 80 (P): HA 4.420 4.420 4.567 -0.147 RESID 80 (P): CA 63.500 63.500 62.843 0.657 RESID 80 (P): CB 32.400 32.400 32.730 -0.330 RESID 81 (W): N 120.500 120.500 121.504 -1.004 RESID 81 (W): HA 4.550 4.550 4.665 -0.115 RESID 81 (W): CA 56.400 56.400 54.709 1.691 RESID 81 (W): CB 29.500 29.500 29.341 0.159 RESID 81 (W): H 8.400 8.400 8.424 -0.024 RESID 82 (N): N 120.400 120.400 117.105 3.295 RESID 82 (N): HA 4.750 4.750 4.276 0.474 RESID 82 (N): CA 53.100 53.100 54.083 -0.983 RESID 82 (N): CB 39.000 39.000 37.242 1.758 RESID 82 (N): H 8.040 8.040 8.492 -0.452 N HA C CA CB H RESID 3 (P): ----- -0.259 ----- 0.569 -0.282 ----- RESID 4 (V): 1.441 -0.317 ----- 2.632 -0.801 0.501 RESID 5 (C): 5.025 0.493 ----- -6.926 ----- -0.034 RESID 6 (G): 5.312 ----- ----- ----- ----- 0.611 RESID 7 (N): 2.102 -0.027 ----- ----- ----- 0.293 RESID 8 (K): -2.512 -0.510 ----- -1.349 1.699 1.033 RESID 9 (I): 1.844 -0.220 ----- 0.349 ----- -0.159 RESID 10 (L): 11.473 -0.102 ----- 0.467 ----- 0.463 RESID 11 (E): 10.887 0.135 ----- ----- -2.984 0.137 RESID 12 (Q): -1.054 -0.105 ----- 2.011 2.643 0.398 RESID 13 (G): 2.095 ----- ----- ----- ----- 0.190 RESID 14 (E): 1.687 0.203 ----- ----- -0.629 -0.039 RESID 15 (D): 3.104 0.375 ----- ----- ----- -0.012 RESID 16 (C): -2.303 -0.145 ----- -4.642 ----- -0.138 RESID 17 (D): -4.494 -0.419 ----- 2.368 ----- 0.149 RESID 18 (C): 2.466 0.400 ----- -3.705 16.801 0.627 RESID 19 (G): -0.230 ----- ----- ----- ----- -0.327 RESID 20 (S): 3.254 -0.018 ----- ----- -1.773 0.950 RESID 21 (P): ----- -0.157 ----- -2.430 ----- ----- RESID 22 (A): -1.787 -0.030 ----- 0.399 -0.347 -0.079 RESID 23 (N): -1.308 0.085 ----- 0.400 0.371 -0.489 RESID 24 (C): 0.781 0.245 ----- ----- 17.140 0.041 RESID 25 (Q): 2.737 0.125 ----- -0.080 -0.446 1.002 RESID 26 (D): -3.857 -0.047 ----- ----- 1.179 -0.871 RESID 27 (R): 3.084 0.332 ----- -1.776 0.610 0.109 RESID 28 (C): -2.687 -0.030 ----- -5.450 ----- -1.218 RESID 29 (C): -2.150 -0.010 ----- ----- ----- -1.266 RESID 30 (N): 5.782 -0.452 ----- ----- -4.420 0.727 RESID 31 (A): -0.932 -0.357 ----- -0.081 0.767 0.129 RESID 32 (A): -5.549 0.182 ----- -0.423 0.566 0.010 RESID 33 (T): -6.366 0.097 ----- -1.260 0.752 -0.021 RESID 34 (C): -4.558 -0.344 ----- ----- ----- 0.818 RESID 35 (K): -1.058 -0.094 ----- 0.171 ----- -0.470 RESID 36 (L): -2.805 ----- ----- ----- ----- -0.118 RESID 37 (T): -2.996 -0.301 ----- -0.640 ----- -0.739 RESID 38 (P): ----- 0.058 ----- 0.173 ----- ----- RESID 39 (G): 1.732 ----- ----- 0.214 ----- 0.350 RESID 40 (S): 2.521 -0.320 ----- 1.536 -1.944 0.538 RESID 41 (Q): -0.829 -0.234 ----- -0.967 -0.487 1.100 RESID 42 (C): -4.864 -0.155 ----- -5.441 ----- 0.154 RESID 43 (N): -8.607 0.182 ----- -0.188 ----- -0.081 RESID 44 (Y): 0.921 0.314 ----- -2.239 2.349 0.411 RESID 45 (G): -3.589 ----- ----- -0.835 ----- 0.215 RESID 46 (E): 1.927 0.274 ----- -0.924 -0.537 0.693 RESID 47 (C): -2.267 0.208 ----- -2.082 13.913 1.156 RESID 48 (C): 3.059 0.587 ----- -4.928 18.658 -0.312 RESID 49 (D): 6.171 0.298 ----- -1.323 -1.381 1.438 RESID 50 (Q): 2.733 -0.071 ----- 0.056 -0.942 0.318 RESID 51 (C): -7.215 0.386 ----- ----- 17.003 0.105 RESID 52 (R): 3.513 0.157 ----- 1.825 0.468 0.633 RESID 53 (F): 0.401 0.488 ----- -1.055 -1.028 0.045 RESID 54 (K): -0.225 0.007 ----- 1.439 1.926 0.011 RESID 55 (K): -6.228 0.088 ----- -0.394 -0.002 0.286 RESID 56 (A): -0.358 -0.130 ----- -0.740 -0.112 0.355 RESID 57 (G): -2.780 ----- ----- 0.283 ----- 0.001 RESID 58 (T): -2.520 -0.170 ----- -0.142 0.131 -0.113 RESID 59 (V): 2.981 -0.157 ----- 2.092 -0.294 0.413 RESID 60 (C): -4.532 0.419 ----- -3.644 15.460 0.941 RESID 61 (R): 4.770 -0.202 ----- ----- ----- 0.216 RESID 62 (I): 7.657 -0.579 ----- -0.276 -2.437 0.035 RESID 63 (A): -2.832 0.211 ----- -2.860 1.724 -0.605 RESID 64 (R): 3.214 -0.058 ----- 0.033 -0.044 -0.313 RESID 65 (G): 1.101 ----- ----- 0.060 ----- 0.165 RESID 66 (D): -0.238 -0.186 ----- -0.504 -3.533 1.395 RESID 67 (W): -3.173 -0.256 ----- -0.986 -0.534 0.005 RESID 68 (N): 0.969 -0.161 ----- -0.774 -1.260 -0.456 RESID 69 (D): -0.871 0.123 ----- -3.186 -3.176 -0.325 RESID 70 (D): 0.199 -0.155 ----- -0.191 -0.268 -0.089 RESID 71 (Y): -5.000 0.078 ----- -0.699 -0.374 0.053 RESID 72 (C): -3.188 0.416 ----- -5.920 7.902 0.539 RESID 73 (T): -3.297 0.024 ----- 0.989 2.118 1.231 RESID 74 (G): 0.176 ----- ----- -1.363 ----- 0.635 RESID 75 (K): -1.758 -0.619 ----- -0.558 -0.156 0.355 RESID 76 (S): -1.677 0.192 ----- 4.535 0.282 -0.410 RESID 77 (S): 3.503 -0.099 ----- 1.419 0.560 0.910 RESID 78 (D): 0.249 0.154 ----- -1.486 -3.373 1.060 RESID 79 (C): 0.393 0.363 ----- -3.749 11.350 0.727 RESID 80 (P): ----- -0.147 ----- 0.657 -0.330 ----- RESID 81 (W): -1.004 -0.115 ----- 1.691 0.159 -0.024 RESID 82 (N): 3.295 0.474 ----- -0.983 1.758 -0.452 DATA CS_STAT_INFO N RMS: 3.796 ppm Count: 76 Average Difference: -0.011 +/- 3.821 ppm DATA CS_STAT_INFO HA RMS: 0.327 ppm Count: 88 Average Difference: -0.070 +/- 0.321 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.316 ppm Count: 65 Average Difference: 0.825 +/- 2.180 ppm DATA CS_STAT_INFO CB RMS: 6.016 ppm Count: 54 Average Difference: -1.933 +/- 5.750 ppm DATA CS_STAT_INFO HN RMS: 0.590 ppm Count: 76 Average Difference: -0.204 +/- 0.557 ppm ############################################################################ For conformer 34: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.820 4.820 4.327 0.493 RESID 2 (P): CA 61.900 61.900 65.588 -3.688 RESID 3 (P): HA 4.110 4.110 4.419 -0.309 RESID 3 (P): CA 63.200 63.200 62.810 0.390 RESID 3 (P): CB 30.800 30.800 29.863 0.937 RESID 4 (V): N 121.900 121.900 113.931 7.969 RESID 4 (V): HA 4.180 4.180 4.441 -0.261 RESID 4 (V): CA 62.700 62.700 59.071 3.629 RESID 4 (V): CB 31.800 31.800 35.242 -3.442 RESID 4 (V): H 8.200 8.200 8.022 0.178 RESID 5 (C): N 133.000 133.000 123.962 9.038 RESID 5 (C): HA 5.000 5.000 4.780 0.220 RESID 5 (C): CA 53.100 53.100 59.776 -6.676 RESID 5 (C): H 9.470 9.470 9.106 0.364 RESID 6 (G): N 121.200 121.200 115.525 5.675 RESID 6 (G): H 9.580 9.580 8.422 1.158 RESID 7 (N): N 120.500 120.500 118.135 2.365 RESID 7 (N): HA 4.730 4.730 4.851 -0.121 RESID 7 (N): H 8.270 8.270 7.961 0.309 RESID 8 (K): N 113.600 113.600 116.377 -2.777 RESID 8 (K): HA 3.380 3.380 3.938 -0.558 RESID 8 (K): CA 56.800 56.800 58.106 -1.306 RESID 8 (K): CB 33.000 33.000 31.360 1.640 RESID 8 (K): H 8.800 8.800 8.226 0.574 RESID 9 (I): N 119.200 119.200 117.350 1.850 RESID 9 (I): HA 4.240 4.240 4.354 -0.114 RESID 9 (I): CA 59.700 59.700 59.036 0.664 RESID 9 (I): H 7.500 7.500 7.477 0.023 RESID 10 (L): N 135.300 135.300 123.197 12.103 RESID 10 (L): HA 4.510 4.510 4.426 0.084 RESID 10 (L): CA 55.700 55.700 54.204 1.496 RESID 10 (L): H 9.270 9.270 8.732 0.538 RESID 11 (E): N 131.700 131.700 120.675 11.025 RESID 11 (E): HA 4.610 4.610 3.888 0.722 RESID 11 (E): CB 29.100 29.100 29.057 0.043 RESID 11 (E): H 9.070 9.070 8.485 0.585 RESID 12 (Q): N 120.500 120.500 117.068 3.432 RESID 12 (Q): HA 4.060 4.060 4.029 0.031 RESID 12 (Q): CA 57.800 57.800 58.227 -0.427 RESID 12 (Q): CB 29.700 29.700 27.591 2.109 RESID 12 (Q): H 8.420 8.420 8.828 -0.408 RESID 13 (G): N 113.400 113.400 106.100 7.300 RESID 13 (G): H 8.840 8.840 8.041 0.799 RESID 14 (E): N 119.900 119.900 122.449 -2.549 RESID 14 (E): HA 4.640 4.640 4.453 0.187 RESID 14 (E): CB 29.800 29.800 30.908 -1.108 RESID 14 (E): H 8.180 8.180 8.472 -0.292 RESID 15 (D): N 119.300 119.300 116.769 2.531 RESID 15 (D): HA 4.790 4.790 4.479 0.311 RESID 15 (D): H 8.790 8.790 8.645 0.145 RESID 16 (C): N 114.200 114.200 116.154 -1.954 RESID 16 (C): HA 4.400 4.400 4.553 -0.153 RESID 16 (C): CA 53.900 53.900 58.143 -4.243 RESID 16 (C): H 7.780 7.780 7.980 -0.200 RESID 17 (D): N 116.500 116.500 121.628 -5.128 RESID 17 (D): HA 4.610 4.610 4.760 -0.150 RESID 17 (D): CA 55.300 55.300 53.666 1.635 RESID 17 (D): H 8.240 8.240 8.240 0.000 RESID 18 (C): N 121.400 121.400 119.811 1.589 RESID 18 (C): HA 5.180 5.180 4.743 0.437 RESID 18 (C): CA 54.500 54.500 57.684 -3.184 RESID 18 (C): CB 47.900 47.900 31.229 16.671 RESID 18 (C): H 9.110 9.110 8.496 0.614 RESID 19 (G): N 109.200 109.200 109.345 -0.145 RESID 19 (G): H 8.350 8.350 8.758 -0.408 RESID 20 (S): N 117.000 117.000 113.226 3.774 RESID 20 (S): HA 4.790 4.790 4.879 -0.089 RESID 20 (S): CB 62.800 62.800 64.554 -1.754 RESID 20 (S): H 8.630 8.630 7.786 0.844 RESID 21 (P): HA 4.120 4.120 4.215 -0.095 RESID 21 (P): CA 63.100 63.100 65.212 -2.112 RESID 22 (A): N 116.400 116.400 117.953 -1.553 RESID 22 (A): HA 4.190 4.190 4.303 -0.113 RESID 22 (A): CA 54.100 54.100 53.166 0.934 RESID 22 (A): CB 18.700 18.700 19.196 -0.496 RESID 22 (A): H 8.020 8.020 7.793 0.227 RESID 23 (N): N 113.600 113.600 117.433 -3.833 RESID 23 (N): HA 4.880 4.880 4.811 0.069 RESID 23 (N): CA 53.000 53.000 52.181 0.819 RESID 23 (N): CB 40.500 40.500 39.859 0.641 RESID 23 (N): H 7.620 7.620 8.071 -0.451 RESID 24 (C): N 121.000 121.000 121.966 -0.966 RESID 24 (C): HA 4.770 4.770 4.329 0.441 RESID 24 (C): CB 42.600 42.600 25.580 17.020 RESID 24 (C): H 7.790 7.790 8.051 -0.261 RESID 25 (Q): N 129.500 129.500 126.935 2.565 RESID 25 (Q): HA 4.610 4.610 4.289 0.321 RESID 25 (Q): CA 55.400 55.400 55.471 -0.071 RESID 25 (Q): CB 29.700 29.700 27.292 2.408 RESID 25 (Q): H 9.270 9.270 8.405 0.865 RESID 26 (D): N 119.600 119.600 122.015 -2.415 RESID 26 (D): HA 4.890 4.890 4.802 0.088 RESID 26 (D): CB 42.700 42.700 42.693 0.007 RESID 26 (D): H 7.670 7.670 7.875 -0.205 RESID 27 (R): N 125.100 125.100 121.898 3.202 RESID 27 (R): HA 4.230 4.230 4.121 0.109 RESID 27 (R): CA 57.600 57.600 58.395 -0.795 RESID 27 (R): CB 29.700 29.700 29.547 0.152 RESID 27 (R): H 9.050 9.050 8.553 0.497 RESID 28 (C): N 115.300 115.300 116.074 -0.774 RESID 28 (C): HA 4.740 4.740 4.717 0.023 RESID 28 (C): CA 52.600 52.600 58.214 -5.614 RESID 28 (C): H 7.880 7.880 7.951 -0.071 RESID 29 (C): N 118.400 118.400 119.081 -0.681 RESID 29 (C): HA 4.790 4.790 4.652 0.138 RESID 29 (C): H 7.650 7.650 7.719 -0.069 RESID 30 (N): N 127.300 127.300 121.732 5.568 RESID 30 (N): HA 4.690 4.690 5.018 -0.328 RESID 30 (N): CB 37.600 37.600 41.667 -4.067 RESID 30 (N): H 9.040 9.040 8.157 0.883 RESID 31 (A): N 128.800 128.800 130.087 -1.287 RESID 31 (A): HA 4.310 4.310 4.576 -0.266 RESID 31 (A): CA 54.200 54.200 54.509 -0.309 RESID 31 (A): CB 19.700 19.700 18.834 0.866 RESID 31 (A): H 8.510 8.510 8.641 -0.131 RESID 32 (A): N 113.300 113.300 118.896 -5.596 RESID 32 (A): HA 4.220 4.220 4.052 0.168 RESID 32 (A): CA 53.700 53.700 54.087 -0.387 RESID 32 (A): CB 19.300 19.300 18.821 0.479 RESID 32 (A): H 8.150 8.150 8.249 -0.099 RESID 33 (T): N 104.100 104.100 110.602 -6.502 RESID 33 (T): HA 4.540 4.540 4.469 0.071 RESID 33 (T): CA 60.500 60.500 61.699 -1.199 RESID 33 (T): CB 70.900 70.900 70.329 0.571 RESID 33 (T): H 7.420 7.420 7.304 0.116 RESID 34 (C): N 115.600 115.600 119.441 -3.841 RESID 34 (C): HA 3.960 3.960 4.403 -0.443 RESID 34 (C): H 8.990 8.990 7.985 1.005 RESID 35 (K): N 115.000 115.000 115.779 -0.779 RESID 35 (K): HA 4.850 4.850 4.560 0.290 RESID 35 (K): CA 55.100 55.100 54.529 0.571 RESID 35 (K): H 7.310 7.310 7.632 -0.322 RESID 36 (L): N 119.000 119.000 122.485 -3.485 RESID 36 (L): H 8.630 8.630 8.576 0.054 RESID 37 (T): N 113.100 113.100 116.600 -3.500 RESID 37 (T): HA 4.250 4.250 4.527 -0.277 RESID 37 (T): CA 59.700 59.700 60.056 -0.356 RESID 37 (T): H 8.120 8.120 8.053 0.067 RESID 38 (P): HA 4.380 4.380 4.224 0.156 RESID 38 (P): CA 64.700 64.700 64.266 0.434 RESID 39 (G): N 113.100 113.100 112.723 0.377 RESID 39 (G): CA 45.100 45.100 44.917 0.183 RESID 39 (G): H 8.820 8.820 8.503 0.317 RESID 40 (S): N 117.600 117.600 117.293 0.307 RESID 40 (S): HA 4.520 4.520 4.717 -0.197 RESID 40 (S): CA 59.000 59.000 58.912 0.088 RESID 40 (S): CB 63.700 63.700 63.416 0.284 RESID 40 (S): H 8.200 8.200 8.038 0.162 RESID 41 (Q): N 120.700 120.700 124.821 -4.121 RESID 41 (Q): HA 4.070 4.070 4.275 -0.205 RESID 41 (Q): CA 55.100 55.100 55.227 -0.127 RESID 41 (Q): CB 30.100 30.100 29.573 0.527 RESID 41 (Q): H 9.150 9.150 8.898 0.252 RESID 42 (C): N 113.300 113.300 111.143 2.157 RESID 42 (C): HA 4.530 4.530 4.298 0.232 RESID 42 (C): CA 53.600 53.600 58.405 -4.805 RESID 42 (C): H 7.630 7.630 7.498 0.132 RESID 43 (N): N 115.000 115.000 119.180 -4.180 RESID 43 (N): HA 4.880 4.880 4.362 0.518 RESID 43 (N): CA 53.000 53.000 55.198 -2.198 RESID 43 (N): H 8.840 8.840 8.753 0.087 RESID 44 (Y): N 117.400 117.400 113.823 3.577 RESID 44 (Y): HA 4.920 4.920 4.510 0.410 RESID 44 (Y): CA 56.100 56.100 57.684 -1.584 RESID 44 (Y): CB 41.000 41.000 39.788 1.212 RESID 44 (Y): H 7.780 7.780 7.650 0.130 RESID 45 (G): N 109.700 109.700 109.134 0.566 RESID 45 (G): CA 44.300 44.300 44.767 -0.467 RESID 45 (G): H 8.130 8.130 8.166 -0.036 RESID 46 (E): N 120.800 120.800 119.021 1.779 RESID 46 (E): HA 4.300 4.300 4.086 0.214 RESID 46 (E): CA 58.500 58.500 59.368 -0.869 RESID 46 (E): CB 29.300 29.300 29.926 -0.626 RESID 46 (E): H 9.240 9.240 8.370 0.870 RESID 47 (C): N 112.400 112.400 117.114 -4.714 RESID 47 (C): HA 4.860 4.860 4.410 0.450 RESID 47 (C): CA 57.100 57.100 60.090 -2.990 RESID 47 (C): CB 41.200 41.200 26.340 14.860 RESID 47 (C): H 8.540 8.540 7.430 1.110 RESID 48 (C): N 123.200 123.200 120.342 2.858 RESID 48 (C): HA 5.170 5.170 4.352 0.818 RESID 48 (C): CA 54.700 54.700 60.717 -6.017 RESID 48 (C): CB 45.700 45.700 27.453 18.247 RESID 48 (C): H 7.850 7.850 8.189 -0.339 RESID 49 (D): N 127.700 127.700 127.102 0.598 RESID 49 (D): HA 4.930 4.930 4.692 0.238 RESID 49 (D): CA 53.500 53.500 54.332 -0.832 RESID 49 (D): CB 42.400 42.400 41.943 0.457 RESID 49 (D): H 9.700 9.700 8.105 1.595 RESID 50 (Q): N 126.800 126.800 123.655 3.145 RESID 50 (Q): HA 3.950 3.950 3.975 -0.025 RESID 50 (Q): CA 56.800 56.800 56.812 -0.012 RESID 50 (Q): CB 26.500 26.500 26.967 -0.467 RESID 50 (Q): H 9.500 9.500 8.998 0.502 RESID 51 (C): N 105.800 105.800 113.844 -8.044 RESID 51 (C): HA 4.640 4.640 4.086 0.554 RESID 51 (C): CB 43.200 43.200 25.197 18.003 RESID 51 (C): H 8.660 8.660 8.594 0.066 RESID 52 (R): N 121.000 121.000 117.550 3.450 RESID 52 (R): HA 4.680 4.680 4.466 0.214 RESID 52 (R): CA 55.300 55.300 54.209 1.091 RESID 52 (R): CB 33.100 33.100 34.348 -1.248 RESID 52 (R): H 7.980 7.980 7.094 0.886 RESID 53 (F): N 120.300 120.300 122.060 -1.760 RESID 53 (F): HA 5.040 5.040 4.574 0.466 RESID 53 (F): CA 56.100 56.100 57.337 -1.237 RESID 53 (F): CB 38.200 38.200 39.212 -1.012 RESID 53 (F): H 8.400 8.400 8.437 -0.037 RESID 54 (K): N 123.300 123.300 125.429 -2.129 RESID 54 (K): HA 4.260 4.260 4.162 0.098 RESID 54 (K): CA 57.500 57.500 56.464 1.036 RESID 54 (K): CB 34.200 34.200 32.622 1.578 RESID 54 (K): H 8.530 8.530 8.856 -0.326 RESID 55 (K): N 119.400 119.400 125.084 -5.684 RESID 55 (K): HA 4.110 4.110 4.009 0.101 RESID 55 (K): CA 56.500 56.500 56.834 -0.334 RESID 55 (K): CB 33.300 33.300 33.214 0.086 RESID 55 (K): H 8.440 8.440 8.359 0.081 RESID 56 (A): N 126.700 126.700 128.081 -1.381 RESID 56 (A): HA 3.930 3.930 4.037 -0.107 RESID 56 (A): CA 52.900 52.900 53.607 -0.707 RESID 56 (A): CB 18.100 18.100 18.490 -0.390 RESID 56 (A): H 8.930 8.930 8.621 0.309 RESID 57 (G): N 109.300 109.300 111.942 -2.642 RESID 57 (G): CA 45.100 45.100 44.886 0.214 RESID 57 (G): H 8.460 8.460 8.439 0.021 RESID 58 (T): N 117.200 117.200 120.024 -2.824 RESID 58 (T): HA 4.260 4.260 4.418 -0.158 RESID 58 (T): CA 63.300 63.300 63.148 0.152 RESID 58 (T): CB 69.600 69.600 69.184 0.416 RESID 58 (T): H 7.660 7.660 7.735 -0.075 RESID 59 (V): N 130.400 130.400 128.024 2.376 RESID 59 (V): HA 3.900 3.900 3.634 0.266 RESID 59 (V): CA 64.400 64.400 62.178 2.222 RESID 59 (V): CB 31.900 31.900 31.603 0.297 RESID 59 (V): H 9.190 9.190 8.666 0.524 RESID 60 (C): N 121.800 121.800 126.931 -5.131 RESID 60 (C): HA 5.050 5.050 4.543 0.507 RESID 60 (C): CA 54.400 54.400 58.824 -4.424 RESID 60 (C): CB 43.000 43.000 28.184 14.816 RESID 60 (C): H 9.130 9.130 8.552 0.578 RESID 61 (R): N 124.100 124.100 117.887 6.213 RESID 61 (R): HA 4.360 4.360 4.690 -0.330 RESID 61 (R): H 7.580 7.580 7.288 0.292 RESID 62 (I): N 126.200 126.200 116.978 9.222 RESID 62 (I): HA 4.090 4.090 4.540 -0.450 RESID 62 (I): CA 60.300 60.300 60.782 -0.482 RESID 62 (I): CB 38.700 38.700 41.294 -2.594 RESID 62 (I): H 8.490 8.490 8.421 0.069 RESID 63 (A): N 129.400 129.400 132.697 -3.297 RESID 63 (A): HA 4.310 4.310 4.227 0.083 RESID 63 (A): CA 51.900 51.900 55.050 -3.150 RESID 63 (A): CB 20.600 20.600 19.355 1.245 RESID 63 (A): H 8.100 8.100 8.952 -0.852 RESID 64 (R): N 120.500 120.500 117.886 2.614 RESID 64 (R): HA 4.290 4.290 4.389 -0.099 RESID 64 (R): CA 56.200 56.200 56.244 -0.044 RESID 64 (R): CB 30.500 30.500 30.607 -0.107 RESID 64 (R): H 8.140 8.140 8.624 -0.484 RESID 65 (G): N 110.500 110.500 110.053 0.447 RESID 65 (G): CA 45.100 45.100 45.121 -0.021 RESID 65 (G): H 8.040 8.040 7.826 0.214 RESID 66 (D): N 120.700 120.700 120.858 -0.158 RESID 66 (D): HA 4.610 4.610 4.880 -0.270 RESID 66 (D): CA 53.300 53.300 53.753 -0.453 RESID 66 (D): CB 37.600 37.600 41.290 -3.690 RESID 66 (D): H 8.380 8.380 6.898 1.482 RESID 67 (W): N 120.100 120.100 123.933 -3.833 RESID 67 (W): HA 4.760 4.760 5.075 -0.315 RESID 67 (W): CA 57.200 57.200 58.369 -1.169 RESID 67 (W): CB 29.100 29.100 29.701 -0.601 RESID 67 (W): H 7.950 7.950 7.933 0.017 RESID 68 (N): N 118.400 118.400 117.666 0.734 RESID 68 (N): HA 4.790 4.790 4.967 -0.177 RESID 68 (N): CA 52.800 52.800 53.722 -0.922 RESID 68 (N): CB 39.300 39.300 40.507 -1.207 RESID 68 (N): H 8.180 8.180 8.587 -0.407 RESID 69 (D): N 118.500 118.500 118.847 -0.347 RESID 69 (D): HA 4.620 4.620 4.464 0.156 RESID 69 (D): CA 53.200 53.200 56.171 -2.971 RESID 69 (D): CB 38.000 38.000 41.164 -3.164 RESID 69 (D): H 8.130 8.130 8.601 -0.471 RESID 70 (D): N 120.500 120.500 120.840 -0.340 RESID 70 (D): HA 5.100 5.100 5.068 0.032 RESID 70 (D): CA 52.500 52.500 53.952 -1.452 RESID 70 (D): CB 42.600 42.600 42.127 0.473 RESID 70 (D): H 8.140 8.140 8.449 -0.309 RESID 71 (Y): N 118.900 118.900 124.039 -5.139 RESID 71 (Y): HA 5.210 5.210 4.844 0.366 RESID 71 (Y): CA 56.300 56.300 57.363 -1.063 RESID 71 (Y): CB 42.200 42.200 42.895 -0.695 RESID 71 (Y): H 8.450 8.450 8.640 -0.190 RESID 72 (C): N 119.800 119.800 121.171 -1.371 RESID 72 (C): HA 4.900 4.900 4.377 0.523 RESID 72 (C): CA 53.400 53.400 60.069 -6.669 RESID 72 (C): CB 37.200 37.200 29.015 8.185 RESID 72 (C): H 9.330 9.330 8.499 0.831 RESID 73 (T): N 112.700 112.700 113.515 -0.815 RESID 73 (T): HA 4.440 4.440 4.374 0.066 RESID 73 (T): CA 62.300 62.300 61.122 1.178 RESID 73 (T): CB 71.300 71.300 69.382 1.918 RESID 73 (T): H 9.980 9.980 8.823 1.157 RESID 74 (G): N 111.500 111.500 111.193 0.307 RESID 74 (G): CA 45.300 45.300 46.511 -1.211 RESID 74 (G): H 8.530 8.530 7.942 0.588 RESID 75 (K): N 115.800 115.800 117.026 -1.226 RESID 75 (K): HA 4.090 4.090 4.614 -0.524 RESID 75 (K): CA 55.100 55.100 55.617 -0.517 RESID 75 (K): CB 34.200 34.200 33.904 0.296 RESID 75 (K): H 7.880 7.880 7.652 0.228 RESID 76 (S): N 111.000 111.000 112.338 -1.338 RESID 76 (S): HA 4.200 4.200 3.965 0.235 RESID 76 (S): CA 61.300 61.300 57.265 4.035 RESID 76 (S): CB 64.300 64.300 65.951 -1.651 RESID 76 (S): H 6.510 6.510 6.964 -0.454 RESID 77 (S): N 117.300 117.300 116.148 1.152 RESID 77 (S): HA 4.210 4.210 4.246 -0.036 RESID 77 (S): CA 59.800 59.800 58.945 0.855 RESID 77 (S): CB 64.400 64.400 63.628 0.772 RESID 77 (S): H 9.070 9.070 8.352 0.718 RESID 78 (D): N 122.100 122.100 121.530 0.570 RESID 78 (D): HA 4.950 4.950 4.734 0.216 RESID 78 (D): CA 52.400 52.400 53.569 -1.169 RESID 78 (D): CB 40.800 40.800 43.864 -3.064 RESID 78 (D): H 8.340 8.340 7.576 0.764 RESID 79 (C): N 122.300 122.300 122.371 -0.071 RESID 79 (C): HA 5.320 5.320 4.701 0.619 RESID 79 (C): CA 52.000 52.000 55.224 -3.224 RESID 79 (C): CB 39.300 39.300 27.971 11.329 RESID 79 (C): H 9.010 9.010 8.452 0.558 RESID 80 (P): HA 4.420 4.420 4.174 0.246 RESID 80 (P): CA 63.500 63.500 62.917 0.583 RESID 80 (P): CB 32.400 32.400 32.764 -0.363 RESID 81 (W): N 120.500 120.500 121.248 -0.748 RESID 81 (W): HA 4.550 4.550 4.251 0.299 RESID 81 (W): CA 56.400 56.400 58.352 -1.952 RESID 81 (W): CB 29.500 29.500 28.439 1.061 RESID 81 (W): H 8.400 8.400 7.489 0.911 RESID 82 (N): N 120.400 120.400 110.536 9.864 RESID 82 (N): HA 4.750 4.750 4.409 0.341 RESID 82 (N): CA 53.100 53.100 54.032 -0.932 RESID 82 (N): CB 39.000 39.000 36.639 2.361 RESID 82 (N): H 8.040 8.040 8.378 -0.338 N HA C CA CB H RESID 3 (P): ----- -0.309 ----- 0.390 0.937 ----- RESID 4 (V): 7.969 -0.261 ----- 3.629 -3.442 0.178 RESID 5 (C): 9.038 0.220 ----- -6.676 ----- 0.364 RESID 6 (G): 5.675 ----- ----- ----- ----- 1.158 RESID 7 (N): 2.365 -0.121 ----- ----- ----- 0.309 RESID 8 (K): -2.777 -0.558 ----- -1.306 1.640 0.574 RESID 9 (I): 1.850 -0.114 ----- 0.664 ----- 0.023 RESID 10 (L): 12.103 0.084 ----- 1.496 ----- 0.538 RESID 11 (E): 11.025 0.722 ----- ----- 0.043 0.585 RESID 12 (Q): 3.432 0.031 ----- -0.427 2.109 -0.408 RESID 13 (G): 7.300 ----- ----- ----- ----- 0.799 RESID 14 (E): -2.549 0.187 ----- ----- -1.108 -0.292 RESID 15 (D): 2.531 0.311 ----- ----- ----- 0.145 RESID 16 (C): -1.954 -0.153 ----- -4.243 ----- -0.200 RESID 17 (D): -5.128 -0.150 ----- 1.635 ----- 0.000 RESID 18 (C): 1.589 0.437 ----- -3.184 16.671 0.614 RESID 19 (G): -0.145 ----- ----- ----- ----- -0.408 RESID 20 (S): 3.774 -0.089 ----- ----- -1.754 0.844 RESID 21 (P): ----- -0.095 ----- -2.112 ----- ----- RESID 22 (A): -1.553 -0.113 ----- 0.934 -0.496 0.227 RESID 23 (N): -3.833 0.069 ----- 0.819 0.641 -0.451 RESID 24 (C): -0.966 0.441 ----- ----- 17.020 -0.261 RESID 25 (Q): 2.565 0.321 ----- -0.071 2.408 0.865 RESID 26 (D): -2.415 0.088 ----- ----- 0.007 -0.205 RESID 27 (R): 3.202 0.109 ----- -0.795 0.152 0.497 RESID 28 (C): -0.774 0.023 ----- -5.614 ----- -0.071 RESID 29 (C): -0.681 0.138 ----- ----- ----- -0.069 RESID 30 (N): 5.568 -0.328 ----- ----- -4.067 0.883 RESID 31 (A): -1.287 -0.266 ----- -0.309 0.866 -0.131 RESID 32 (A): -5.596 0.168 ----- -0.387 0.479 -0.099 RESID 33 (T): -6.502 0.071 ----- -1.199 0.571 0.116 RESID 34 (C): -3.841 -0.443 ----- ----- ----- 1.005 RESID 35 (K): -0.779 0.290 ----- 0.571 ----- -0.322 RESID 36 (L): -3.485 ----- ----- ----- ----- 0.054 RESID 37 (T): -3.500 -0.277 ----- -0.356 ----- 0.067 RESID 38 (P): ----- 0.156 ----- 0.434 ----- ----- RESID 39 (G): 0.377 ----- ----- 0.183 ----- 0.317 RESID 40 (S): 0.307 -0.197 ----- 0.088 0.284 0.162 RESID 41 (Q): -4.121 -0.205 ----- -0.127 0.527 0.252 RESID 42 (C): 2.157 0.232 ----- -4.805 ----- 0.132 RESID 43 (N): -4.180 0.518 ----- -2.198 ----- 0.087 RESID 44 (Y): 3.577 0.410 ----- -1.584 1.212 0.130 RESID 45 (G): 0.566 ----- ----- -0.467 ----- -0.036 RESID 46 (E): 1.779 0.214 ----- -0.869 -0.626 0.870 RESID 47 (C): -4.714 0.450 ----- -2.990 14.860 1.110 RESID 48 (C): 2.858 0.818 ----- -6.017 18.247 -0.339 RESID 49 (D): 0.598 0.238 ----- -0.832 0.457 1.595 RESID 50 (Q): 3.145 -0.025 ----- -0.012 -0.467 0.502 RESID 51 (C): -8.044 0.554 ----- ----- 18.003 0.066 RESID 52 (R): 3.450 0.214 ----- 1.091 -1.248 0.886 RESID 53 (F): -1.760 0.466 ----- -1.237 -1.012 -0.037 RESID 54 (K): -2.129 0.098 ----- 1.036 1.578 -0.326 RESID 55 (K): -5.684 0.101 ----- -0.334 0.086 0.081 RESID 56 (A): -1.381 -0.107 ----- -0.707 -0.390 0.309 RESID 57 (G): -2.642 ----- ----- 0.214 ----- 0.021 RESID 58 (T): -2.824 -0.158 ----- 0.152 0.416 -0.075 RESID 59 (V): 2.376 0.266 ----- 2.222 0.297 0.524 RESID 60 (C): -5.131 0.507 ----- -4.424 14.816 0.578 RESID 61 (R): 6.213 -0.330 ----- ----- ----- 0.292 RESID 62 (I): 9.222 -0.450 ----- -0.482 -2.594 0.069 RESID 63 (A): -3.297 0.083 ----- -3.150 1.245 -0.852 RESID 64 (R): 2.614 -0.099 ----- -0.044 -0.107 -0.484 RESID 65 (G): 0.447 ----- ----- -0.021 ----- 0.214 RESID 66 (D): -0.158 -0.270 ----- -0.453 -3.690 1.482 RESID 67 (W): -3.833 -0.315 ----- -1.169 -0.601 0.017 RESID 68 (N): 0.734 -0.177 ----- -0.922 -1.207 -0.407 RESID 69 (D): -0.347 0.156 ----- -2.971 -3.164 -0.471 RESID 70 (D): -0.340 0.032 ----- -1.452 0.473 -0.309 RESID 71 (Y): -5.139 0.366 ----- -1.063 -0.695 -0.190 RESID 72 (C): -1.371 0.523 ----- -6.669 8.185 0.831 RESID 73 (T): -0.815 0.066 ----- 1.178 1.918 1.157 RESID 74 (G): 0.307 ----- ----- -1.211 ----- 0.588 RESID 75 (K): -1.226 -0.524 ----- -0.517 0.296 0.228 RESID 76 (S): -1.338 0.235 ----- 4.035 -1.651 -0.454 RESID 77 (S): 1.152 -0.036 ----- 0.855 0.772 0.718 RESID 78 (D): 0.570 0.216 ----- -1.169 -3.064 0.764 RESID 79 (C): -0.071 0.619 ----- -3.224 11.329 0.558 RESID 80 (P): ----- 0.246 ----- 0.583 -0.363 ----- RESID 81 (W): -0.748 0.299 ----- -1.952 1.061 0.911 RESID 82 (N): 9.864 0.341 ----- -0.932 2.361 -0.338 DATA CS_STAT_INFO N RMS: 4.176 ppm Count: 76 Average Difference: -0.306 +/- 4.192 ppm DATA CS_STAT_INFO HA RMS: 0.355 ppm Count: 88 Average Difference: -0.121 +/- 0.335 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.352 ppm Count: 65 Average Difference: 0.956 +/- 2.166 ppm DATA CS_STAT_INFO CB RMS: 6.047 ppm Count: 54 Average Difference: -2.041 +/- 5.746 ppm DATA CS_STAT_INFO HN RMS: 0.558 ppm Count: 76 Average Difference: -0.238 +/- 0.508 ppm ############################################################################ For conformer 35: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.820 4.820 4.896 -0.076 RESID 2 (P): CA 61.900 61.900 61.771 0.129 RESID 3 (P): HA 4.110 4.110 4.427 -0.317 RESID 3 (P): CA 63.200 63.200 62.881 0.319 RESID 3 (P): CB 30.800 30.800 31.101 -0.301 RESID 4 (V): N 121.900 121.900 119.780 2.120 RESID 4 (V): HA 4.180 4.180 4.371 -0.191 RESID 4 (V): CA 62.700 62.700 59.989 2.711 RESID 4 (V): CB 31.800 31.800 33.810 -2.010 RESID 4 (V): H 8.200 8.200 7.658 0.542 RESID 5 (C): N 133.000 133.000 127.847 5.153 RESID 5 (C): HA 5.000 5.000 4.528 0.472 RESID 5 (C): CA 53.100 53.100 59.634 -6.534 RESID 5 (C): H 9.470 9.470 8.720 0.750 RESID 6 (G): N 121.200 121.200 118.512 2.688 RESID 6 (G): H 9.580 9.580 9.075 0.505 RESID 7 (N): N 120.500 120.500 117.961 2.539 RESID 7 (N): HA 4.730 4.730 4.852 -0.122 RESID 7 (N): H 8.270 8.270 8.101 0.169 RESID 8 (K): N 113.600 113.600 114.405 -0.805 RESID 8 (K): HA 3.380 3.380 3.861 -0.481 RESID 8 (K): CA 56.800 56.800 58.160 -1.360 RESID 8 (K): CB 33.000 33.000 30.147 2.853 RESID 8 (K): H 8.800 8.800 8.024 0.776 RESID 9 (I): N 119.200 119.200 117.165 2.035 RESID 9 (I): HA 4.240 4.240 4.494 -0.254 RESID 9 (I): CA 59.700 59.700 59.455 0.245 RESID 9 (I): H 7.500 7.500 7.611 -0.111 RESID 10 (L): N 135.300 135.300 127.508 7.792 RESID 10 (L): HA 4.510 4.510 4.365 0.145 RESID 10 (L): CA 55.700 55.700 55.454 0.246 RESID 10 (L): H 9.270 9.270 8.954 0.316 RESID 11 (E): N 131.700 131.700 120.656 11.044 RESID 11 (E): HA 4.610 4.610 4.437 0.173 RESID 11 (E): CB 29.100 29.100 32.081 -2.981 RESID 11 (E): H 9.070 9.070 8.955 0.115 RESID 12 (Q): N 120.500 120.500 121.343 -0.843 RESID 12 (Q): HA 4.060 4.060 4.184 -0.124 RESID 12 (Q): CA 57.800 57.800 55.662 2.138 RESID 12 (Q): CB 29.700 29.700 27.102 2.598 RESID 12 (Q): H 8.420 8.420 8.168 0.252 RESID 13 (G): N 113.400 113.400 112.380 1.020 RESID 13 (G): H 8.840 8.840 8.795 0.045 RESID 14 (E): N 119.900 119.900 116.388 3.512 RESID 14 (E): HA 4.640 4.640 4.301 0.339 RESID 14 (E): CB 29.800 29.800 30.616 -0.816 RESID 14 (E): H 8.180 8.180 8.186 -0.006 RESID 15 (D): N 119.300 119.300 117.259 2.041 RESID 15 (D): HA 4.790 4.790 4.276 0.514 RESID 15 (D): H 8.790 8.790 8.668 0.122 RESID 16 (C): N 114.200 114.200 116.115 -1.915 RESID 16 (C): HA 4.400 4.400 4.351 0.049 RESID 16 (C): CA 53.900 53.900 58.098 -4.198 RESID 16 (C): H 7.780 7.780 7.746 0.034 RESID 17 (D): N 116.500 116.500 119.651 -3.151 RESID 17 (D): HA 4.610 4.610 4.765 -0.155 RESID 17 (D): CA 55.300 55.300 52.473 2.827 RESID 17 (D): H 8.240 8.240 7.925 0.315 RESID 18 (C): N 121.400 121.400 119.616 1.784 RESID 18 (C): HA 5.180 5.180 4.620 0.560 RESID 18 (C): CA 54.500 54.500 58.316 -3.816 RESID 18 (C): CB 47.900 47.900 30.373 17.527 RESID 18 (C): H 9.110 9.110 8.467 0.643 RESID 19 (G): N 109.200 109.200 112.256 -3.056 RESID 19 (G): H 8.350 8.350 8.664 -0.314 RESID 20 (S): N 117.000 117.000 114.640 2.360 RESID 20 (S): HA 4.790 4.790 4.772 0.018 RESID 20 (S): CB 62.800 62.800 64.713 -1.913 RESID 20 (S): H 8.630 8.630 7.670 0.960 RESID 21 (P): HA 4.120 4.120 4.233 -0.113 RESID 21 (P): CA 63.100 63.100 65.255 -2.155 RESID 22 (A): N 116.400 116.400 117.250 -0.850 RESID 22 (A): HA 4.190 4.190 4.301 -0.111 RESID 22 (A): CA 54.100 54.100 53.559 0.541 RESID 22 (A): CB 18.700 18.700 19.103 -0.403 RESID 22 (A): H 8.020 8.020 7.856 0.164 RESID 23 (N): N 113.600 113.600 117.362 -3.762 RESID 23 (N): HA 4.880 4.880 4.818 0.062 RESID 23 (N): CA 53.000 53.000 52.192 0.808 RESID 23 (N): CB 40.500 40.500 39.832 0.668 RESID 23 (N): H 7.620 7.620 8.075 -0.455 RESID 24 (C): N 121.000 121.000 121.915 -0.915 RESID 24 (C): HA 4.770 4.770 4.323 0.447 RESID 24 (C): CB 42.600 42.600 25.636 16.964 RESID 24 (C): H 7.790 7.790 8.041 -0.251 RESID 25 (Q): N 129.500 129.500 127.061 2.439 RESID 25 (Q): HA 4.610 4.610 4.264 0.346 RESID 25 (Q): CA 55.400 55.400 55.629 -0.229 RESID 25 (Q): CB 29.700 29.700 27.172 2.528 RESID 25 (Q): H 9.270 9.270 8.464 0.806 RESID 26 (D): N 119.600 119.600 121.569 -1.969 RESID 26 (D): HA 4.890 4.890 4.746 0.144 RESID 26 (D): CB 42.700 42.700 42.680 0.020 RESID 26 (D): H 7.670 7.670 7.952 -0.282 RESID 27 (R): N 125.100 125.100 122.699 2.401 RESID 27 (R): HA 4.230 4.230 4.114 0.116 RESID 27 (R): CA 57.600 57.600 58.350 -0.750 RESID 27 (R): CB 29.700 29.700 30.338 -0.638 RESID 27 (R): H 9.050 9.050 8.599 0.451 RESID 28 (C): N 115.300 115.300 113.485 1.815 RESID 28 (C): HA 4.740 4.740 4.632 0.108 RESID 28 (C): CA 52.600 52.600 58.469 -5.869 RESID 28 (C): H 7.880 7.880 7.739 0.141 RESID 29 (C): N 118.400 118.400 119.090 -0.690 RESID 29 (C): HA 4.790 4.790 4.530 0.260 RESID 29 (C): H 7.650 7.650 7.817 -0.167 RESID 30 (N): N 127.300 127.300 122.042 5.258 RESID 30 (N): HA 4.690 4.690 5.010 -0.320 RESID 30 (N): CB 37.600 37.600 41.978 -4.378 RESID 30 (N): H 9.040 9.040 8.007 1.033 RESID 31 (A): N 128.800 128.800 130.306 -1.506 RESID 31 (A): HA 4.310 4.310 4.423 -0.113 RESID 31 (A): CA 54.200 54.200 54.585 -0.385 RESID 31 (A): CB 19.700 19.700 18.520 1.180 RESID 31 (A): H 8.510 8.510 8.835 -0.325 RESID 32 (A): N 113.300 113.300 119.783 -6.483 RESID 32 (A): HA 4.220 4.220 4.116 0.104 RESID 32 (A): CA 53.700 53.700 54.296 -0.596 RESID 32 (A): CB 19.300 19.300 18.752 0.548 RESID 32 (A): H 8.150 8.150 8.320 -0.170 RESID 33 (T): N 104.100 104.100 110.072 -5.972 RESID 33 (T): HA 4.540 4.540 4.467 0.073 RESID 33 (T): CA 60.500 60.500 61.765 -1.265 RESID 33 (T): CB 70.900 70.900 70.251 0.649 RESID 33 (T): H 7.420 7.420 7.329 0.091 RESID 34 (C): N 115.600 115.600 120.486 -4.886 RESID 34 (C): HA 3.960 3.960 4.173 -0.213 RESID 34 (C): H 8.990 8.990 8.086 0.904 RESID 35 (K): N 115.000 115.000 116.984 -1.984 RESID 35 (K): HA 4.850 4.850 4.756 0.094 RESID 35 (K): CA 55.100 55.100 54.805 0.295 RESID 35 (K): H 7.310 7.310 7.610 -0.300 RESID 36 (L): N 119.000 119.000 124.302 -5.302 RESID 36 (L): H 8.630 8.630 8.644 -0.014 RESID 37 (T): N 113.100 113.100 117.263 -4.163 RESID 37 (T): HA 4.250 4.250 4.254 -0.004 RESID 37 (T): CA 59.700 59.700 61.364 -1.664 RESID 37 (T): H 8.120 8.120 8.865 -0.745 RESID 38 (P): HA 4.380 4.380 4.232 0.148 RESID 38 (P): CA 64.700 64.700 64.157 0.543 RESID 39 (G): N 113.100 113.100 113.000 0.100 RESID 39 (G): CA 45.100 45.100 45.036 0.064 RESID 39 (G): H 8.820 8.820 8.622 0.198 RESID 40 (S): N 117.600 117.600 113.834 3.766 RESID 40 (S): HA 4.520 4.520 5.004 -0.484 RESID 40 (S): CA 59.000 59.000 57.431 1.569 RESID 40 (S): CB 63.700 63.700 66.050 -2.350 RESID 40 (S): H 8.200 8.200 7.702 0.498 RESID 41 (Q): N 120.700 120.700 122.218 -1.518 RESID 41 (Q): HA 4.070 4.070 4.317 -0.247 RESID 41 (Q): CA 55.100 55.100 56.260 -1.160 RESID 41 (Q): CB 30.100 30.100 31.934 -1.834 RESID 41 (Q): H 9.150 9.150 8.205 0.945 RESID 42 (C): N 113.300 113.300 113.322 -0.022 RESID 42 (C): HA 4.530 4.530 4.809 -0.279 RESID 42 (C): CA 53.600 53.600 57.075 -3.475 RESID 42 (C): H 7.630 7.630 7.165 0.465 RESID 43 (N): N 115.000 115.000 115.325 -0.325 RESID 43 (N): HA 4.880 4.880 4.588 0.292 RESID 43 (N): CA 53.000 53.000 53.799 -0.799 RESID 43 (N): H 8.840 8.840 8.783 0.057 RESID 44 (Y): N 117.400 117.400 115.343 2.057 RESID 44 (Y): HA 4.920 4.920 4.837 0.083 RESID 44 (Y): CA 56.100 56.100 56.570 -0.470 RESID 44 (Y): CB 41.000 41.000 38.255 2.745 RESID 44 (Y): H 7.780 7.780 8.062 -0.282 RESID 45 (G): N 109.700 109.700 109.565 0.135 RESID 45 (G): CA 44.300 44.300 43.863 0.437 RESID 45 (G): H 8.130 8.130 7.888 0.242 RESID 46 (E): N 120.800 120.800 119.282 1.518 RESID 46 (E): HA 4.300 4.300 4.090 0.210 RESID 46 (E): CA 58.500 58.500 59.886 -1.386 RESID 46 (E): CB 29.300 29.300 30.090 -0.790 RESID 46 (E): H 9.240 9.240 8.350 0.890 RESID 47 (C): N 112.400 112.400 117.380 -4.980 RESID 47 (C): HA 4.860 4.860 4.610 0.250 RESID 47 (C): CA 57.100 57.100 58.632 -1.532 RESID 47 (C): CB 41.200 41.200 26.053 15.146 RESID 47 (C): H 8.540 8.540 7.425 1.115 RESID 48 (C): N 123.200 123.200 121.790 1.410 RESID 48 (C): HA 5.170 5.170 4.616 0.554 RESID 48 (C): CA 54.700 54.700 60.493 -5.793 RESID 48 (C): CB 45.700 45.700 27.427 18.273 RESID 48 (C): H 7.850 7.850 7.528 0.322 RESID 49 (D): N 127.700 127.700 127.224 0.476 RESID 49 (D): HA 4.930 4.930 4.758 0.172 RESID 49 (D): CA 53.500 53.500 54.643 -1.143 RESID 49 (D): CB 42.400 42.400 42.708 -0.308 RESID 49 (D): H 9.700 9.700 8.645 1.055 RESID 50 (Q): N 126.800 126.800 120.287 6.513 RESID 50 (Q): HA 3.950 3.950 3.968 -0.018 RESID 50 (Q): CA 56.800 56.800 57.006 -0.206 RESID 50 (Q): CB 26.500 26.500 27.094 -0.594 RESID 50 (Q): H 9.500 9.500 8.877 0.623 RESID 51 (C): N 105.800 105.800 112.353 -6.553 RESID 51 (C): HA 4.640 4.640 4.019 0.621 RESID 51 (C): CB 43.200 43.200 25.338 17.862 RESID 51 (C): H 8.660 8.660 8.591 0.070 RESID 52 (R): N 121.000 121.000 117.555 3.445 RESID 52 (R): HA 4.680 4.680 4.502 0.178 RESID 52 (R): CA 55.300 55.300 54.065 1.235 RESID 52 (R): CB 33.100 33.100 33.972 -0.872 RESID 52 (R): H 7.980 7.980 7.162 0.818 RESID 53 (F): N 120.300 120.300 121.114 -0.814 RESID 53 (F): HA 5.040 5.040 4.794 0.246 RESID 53 (F): CA 56.100 56.100 56.455 -0.355 RESID 53 (F): CB 38.200 38.200 39.315 -1.115 RESID 53 (F): H 8.400 8.400 8.476 -0.076 RESID 54 (K): N 123.300 123.300 125.293 -1.993 RESID 54 (K): HA 4.260 4.260 4.185 0.075 RESID 54 (K): CA 57.500 57.500 56.452 1.048 RESID 54 (K): CB 34.200 34.200 32.812 1.388 RESID 54 (K): H 8.530 8.530 8.942 -0.412 RESID 55 (K): N 119.400 119.400 125.178 -5.778 RESID 55 (K): HA 4.110 4.110 4.033 0.077 RESID 55 (K): CA 56.500 56.500 56.470 0.030 RESID 55 (K): CB 33.300 33.300 33.170 0.130 RESID 55 (K): H 8.440 8.440 8.566 -0.126 RESID 56 (A): N 126.700 126.700 127.828 -1.128 RESID 56 (A): HA 3.930 3.930 4.059 -0.129 RESID 56 (A): CA 52.900 52.900 53.489 -0.589 RESID 56 (A): CB 18.100 18.100 18.612 -0.512 RESID 56 (A): H 8.930 8.930 8.615 0.315 RESID 57 (G): N 109.300 109.300 111.472 -2.172 RESID 57 (G): CA 45.100 45.100 44.902 0.198 RESID 57 (G): H 8.460 8.460 8.412 0.048 RESID 58 (T): N 117.200 117.200 120.090 -2.890 RESID 58 (T): HA 4.260 4.260 4.461 -0.201 RESID 58 (T): CA 63.300 63.300 62.654 0.646 RESID 58 (T): CB 69.600 69.600 68.677 0.923 RESID 58 (T): H 7.660 7.660 7.794 -0.134 RESID 59 (V): N 130.400 130.400 128.459 1.941 RESID 59 (V): HA 3.900 3.900 3.582 0.318 RESID 59 (V): CA 64.400 64.400 63.464 0.936 RESID 59 (V): CB 31.900 31.900 32.069 -0.169 RESID 59 (V): H 9.190 9.190 8.712 0.478 RESID 60 (C): N 121.800 121.800 126.490 -4.690 RESID 60 (C): HA 5.050 5.050 4.530 0.520 RESID 60 (C): CA 54.400 54.400 58.488 -4.088 RESID 60 (C): CB 43.000 43.000 28.189 14.811 RESID 60 (C): H 9.130 9.130 8.338 0.792 RESID 61 (R): N 124.100 124.100 118.913 5.187 RESID 61 (R): HA 4.360 4.360 4.504 -0.144 RESID 61 (R): H 7.580 7.580 7.310 0.270 RESID 62 (I): N 126.200 126.200 117.374 8.826 RESID 62 (I): HA 4.090 4.090 4.599 -0.509 RESID 62 (I): CA 60.300 60.300 60.228 0.072 RESID 62 (I): CB 38.700 38.700 41.538 -2.838 RESID 62 (I): H 8.490 8.490 8.306 0.184 RESID 63 (A): N 129.400 129.400 132.763 -3.363 RESID 63 (A): HA 4.310 4.310 4.270 0.040 RESID 63 (A): CA 51.900 51.900 54.796 -2.896 RESID 63 (A): CB 20.600 20.600 19.500 1.100 RESID 63 (A): H 8.100 8.100 8.737 -0.637 RESID 64 (R): N 120.500 120.500 116.575 3.925 RESID 64 (R): HA 4.290 4.290 4.305 -0.015 RESID 64 (R): CA 56.200 56.200 56.257 -0.057 RESID 64 (R): CB 30.500 30.500 30.825 -0.325 RESID 64 (R): H 8.140 8.140 8.536 -0.396 RESID 65 (G): N 110.500 110.500 107.555 2.945 RESID 65 (G): CA 45.100 45.100 44.736 0.364 RESID 65 (G): H 8.040 8.040 7.872 0.168 RESID 66 (D): N 120.700 120.700 117.345 3.355 RESID 66 (D): HA 4.610 4.610 4.246 0.364 RESID 66 (D): CA 53.300 53.300 54.060 -0.760 RESID 66 (D): CB 37.600 37.600 38.416 -0.817 RESID 66 (D): H 8.380 8.380 7.407 0.973 RESID 67 (W): N 120.100 120.100 121.127 -1.027 RESID 67 (W): HA 4.760 4.760 4.956 -0.196 RESID 67 (W): CA 57.200 57.200 57.992 -0.792 RESID 67 (W): CB 29.100 29.100 29.296 -0.196 RESID 67 (W): H 7.950 7.950 7.650 0.300 RESID 68 (N): N 118.400 118.400 118.560 -0.160 RESID 68 (N): HA 4.790 4.790 4.962 -0.172 RESID 68 (N): CA 52.800 52.800 53.770 -0.971 RESID 68 (N): CB 39.300 39.300 40.288 -0.988 RESID 68 (N): H 8.180 8.180 8.731 -0.551 RESID 69 (D): N 118.500 118.500 118.361 0.139 RESID 69 (D): HA 4.620 4.620 4.388 0.232 RESID 69 (D): CA 53.200 53.200 56.134 -2.934 RESID 69 (D): CB 38.000 38.000 41.332 -3.332 RESID 69 (D): H 8.130 8.130 8.494 -0.364 RESID 70 (D): N 120.500 120.500 121.667 -1.167 RESID 70 (D): HA 5.100 5.100 4.821 0.279 RESID 70 (D): CA 52.500 52.500 53.716 -1.216 RESID 70 (D): CB 42.600 42.600 41.871 0.729 RESID 70 (D): H 8.140 8.140 8.269 -0.129 RESID 71 (Y): N 118.900 118.900 123.606 -4.706 RESID 71 (Y): HA 5.210 5.210 4.860 0.350 RESID 71 (Y): CA 56.300 56.300 57.312 -1.012 RESID 71 (Y): CB 42.200 42.200 42.979 -0.779 RESID 71 (Y): H 8.450 8.450 8.194 0.256 RESID 72 (C): N 119.800 119.800 121.270 -1.470 RESID 72 (C): HA 4.900 4.900 4.320 0.580 RESID 72 (C): CA 53.400 53.400 60.476 -7.076 RESID 72 (C): CB 37.200 37.200 28.472 8.728 RESID 72 (C): H 9.330 9.330 8.541 0.789 RESID 73 (T): N 112.700 112.700 113.505 -0.805 RESID 73 (T): HA 4.440 4.440 4.371 0.069 RESID 73 (T): CA 62.300 62.300 61.453 0.847 RESID 73 (T): CB 71.300 71.300 69.743 1.556 RESID 73 (T): H 9.980 9.980 8.847 1.133 RESID 74 (G): N 111.500 111.500 110.869 0.631 RESID 74 (G): CA 45.300 45.300 46.440 -1.140 RESID 74 (G): H 8.530 8.530 8.067 0.463 RESID 75 (K): N 115.800 115.800 117.526 -1.726 RESID 75 (K): HA 4.090 4.090 4.686 -0.596 RESID 75 (K): CA 55.100 55.100 55.805 -0.705 RESID 75 (K): CB 34.200 34.200 34.329 -0.129 RESID 75 (K): H 7.880 7.880 7.648 0.232 RESID 76 (S): N 111.000 111.000 113.354 -2.354 RESID 76 (S): HA 4.200 4.200 4.435 -0.235 RESID 76 (S): CA 61.300 61.300 56.582 4.718 RESID 76 (S): CB 64.300 64.300 66.136 -1.836 RESID 76 (S): H 6.510 6.510 7.255 -0.745 RESID 77 (S): N 117.300 117.300 115.254 2.046 RESID 77 (S): HA 4.210 4.210 3.963 0.247 RESID 77 (S): CA 59.800 59.800 58.509 1.291 RESID 77 (S): CB 64.400 64.400 63.659 0.741 RESID 77 (S): H 9.070 9.070 8.335 0.735 RESID 78 (D): N 122.100 122.100 121.504 0.596 RESID 78 (D): HA 4.950 4.950 4.691 0.259 RESID 78 (D): CA 52.400 52.400 53.917 -1.517 RESID 78 (D): CB 40.800 40.800 43.374 -2.574 RESID 78 (D): H 8.340 8.340 7.387 0.953 RESID 79 (C): N 122.300 122.300 120.647 1.653 RESID 79 (C): HA 5.320 5.320 4.794 0.526 RESID 79 (C): CA 52.000 52.000 56.222 -4.222 RESID 79 (C): CB 39.300 39.300 27.342 11.958 RESID 79 (C): H 9.010 9.010 8.344 0.666 RESID 80 (P): HA 4.420 4.420 4.199 0.221 RESID 80 (P): CA 63.500 63.500 62.595 0.905 RESID 80 (P): CB 32.400 32.400 32.196 0.204 RESID 81 (W): N 120.500 120.500 122.635 -2.135 RESID 81 (W): HA 4.550 4.550 4.052 0.498 RESID 81 (W): CA 56.400 56.400 58.416 -2.017 RESID 81 (W): CB 29.500 29.500 28.435 1.065 RESID 81 (W): H 8.400 8.400 7.500 0.900 RESID 82 (N): N 120.400 120.400 114.563 5.837 RESID 82 (N): HA 4.750 4.750 4.601 0.149 RESID 82 (N): CA 53.100 53.100 53.685 -0.585 RESID 82 (N): CB 39.000 39.000 37.055 1.945 RESID 82 (N): H 8.040 8.040 7.988 0.052 N HA C CA CB H RESID 3 (P): ----- -0.317 ----- 0.319 -0.301 ----- RESID 4 (V): 2.120 -0.191 ----- 2.711 -2.010 0.542 RESID 5 (C): 5.153 0.472 ----- -6.534 ----- 0.750 RESID 6 (G): 2.688 ----- ----- ----- ----- 0.505 RESID 7 (N): 2.539 -0.122 ----- ----- ----- 0.169 RESID 8 (K): -0.805 -0.481 ----- -1.360 2.853 0.776 RESID 9 (I): 2.035 -0.254 ----- 0.245 ----- -0.111 RESID 10 (L): 7.792 0.145 ----- 0.246 ----- 0.316 RESID 11 (E): 11.044 0.173 ----- ----- -2.981 0.115 RESID 12 (Q): -0.843 -0.124 ----- 2.138 2.598 0.252 RESID 13 (G): 1.020 ----- ----- ----- ----- 0.045 RESID 14 (E): 3.512 0.339 ----- ----- -0.816 -0.006 RESID 15 (D): 2.041 0.514 ----- ----- ----- 0.122 RESID 16 (C): -1.915 0.049 ----- -4.198 ----- 0.034 RESID 17 (D): -3.151 -0.155 ----- 2.827 ----- 0.315 RESID 18 (C): 1.784 0.560 ----- -3.816 17.527 0.643 RESID 19 (G): -3.056 ----- ----- ----- ----- -0.314 RESID 20 (S): 2.360 0.018 ----- ----- -1.913 0.960 RESID 21 (P): ----- -0.113 ----- -2.155 ----- ----- RESID 22 (A): -0.850 -0.111 ----- 0.541 -0.403 0.164 RESID 23 (N): -3.762 0.062 ----- 0.808 0.668 -0.455 RESID 24 (C): -0.915 0.447 ----- ----- 16.964 -0.251 RESID 25 (Q): 2.439 0.346 ----- -0.229 2.528 0.806 RESID 26 (D): -1.969 0.144 ----- ----- 0.020 -0.282 RESID 27 (R): 2.401 0.116 ----- -0.750 -0.638 0.451 RESID 28 (C): 1.815 0.108 ----- -5.869 ----- 0.141 RESID 29 (C): -0.690 0.260 ----- ----- ----- -0.167 RESID 30 (N): 5.258 -0.320 ----- ----- -4.378 1.033 RESID 31 (A): -1.506 -0.113 ----- -0.385 1.180 -0.325 RESID 32 (A): -6.483 0.104 ----- -0.596 0.548 -0.170 RESID 33 (T): -5.972 0.073 ----- -1.265 0.649 0.091 RESID 34 (C): -4.886 -0.213 ----- ----- ----- 0.904 RESID 35 (K): -1.984 0.094 ----- 0.295 ----- -0.300 RESID 36 (L): -5.302 ----- ----- ----- ----- -0.014 RESID 37 (T): -4.163 -0.004 ----- -1.664 ----- -0.745 RESID 38 (P): ----- 0.148 ----- 0.543 ----- ----- RESID 39 (G): 0.100 ----- ----- 0.064 ----- 0.198 RESID 40 (S): 3.766 -0.484 ----- 1.569 -2.350 0.498 RESID 41 (Q): -1.518 -0.247 ----- -1.160 -1.834 0.945 RESID 42 (C): -0.022 -0.279 ----- -3.475 ----- 0.465 RESID 43 (N): -0.325 0.292 ----- -0.799 ----- 0.057 RESID 44 (Y): 2.057 0.083 ----- -0.470 2.745 -0.282 RESID 45 (G): 0.135 ----- ----- 0.437 ----- 0.242 RESID 46 (E): 1.518 0.210 ----- -1.386 -0.790 0.890 RESID 47 (C): -4.980 0.250 ----- -1.532 15.146 1.115 RESID 48 (C): 1.410 0.554 ----- -5.793 18.273 0.322 RESID 49 (D): 0.476 0.172 ----- -1.143 -0.308 1.055 RESID 50 (Q): 6.513 -0.018 ----- -0.206 -0.594 0.623 RESID 51 (C): -6.553 0.621 ----- ----- 17.862 0.070 RESID 52 (R): 3.445 0.178 ----- 1.235 -0.872 0.818 RESID 53 (F): -0.814 0.246 ----- -0.355 -1.115 -0.076 RESID 54 (K): -1.993 0.075 ----- 1.048 1.388 -0.412 RESID 55 (K): -5.778 0.077 ----- 0.030 0.130 -0.126 RESID 56 (A): -1.128 -0.129 ----- -0.589 -0.512 0.315 RESID 57 (G): -2.172 ----- ----- 0.198 ----- 0.048 RESID 58 (T): -2.890 -0.201 ----- 0.646 0.923 -0.134 RESID 59 (V): 1.941 0.318 ----- 0.936 -0.169 0.478 RESID 60 (C): -4.690 0.520 ----- -4.088 14.811 0.792 RESID 61 (R): 5.187 -0.144 ----- ----- ----- 0.270 RESID 62 (I): 8.826 -0.509 ----- 0.072 -2.838 0.184 RESID 63 (A): -3.363 0.040 ----- -2.896 1.100 -0.637 RESID 64 (R): 3.925 -0.015 ----- -0.057 -0.325 -0.396 RESID 65 (G): 2.945 ----- ----- 0.364 ----- 0.168 RESID 66 (D): 3.355 0.364 ----- -0.760 -0.817 0.973 RESID 67 (W): -1.027 -0.196 ----- -0.792 -0.196 0.300 RESID 68 (N): -0.160 -0.172 ----- -0.971 -0.988 -0.551 RESID 69 (D): 0.139 0.232 ----- -2.934 -3.332 -0.364 RESID 70 (D): -1.167 0.279 ----- -1.216 0.729 -0.129 RESID 71 (Y): -4.706 0.350 ----- -1.012 -0.779 0.256 RESID 72 (C): -1.470 0.580 ----- -7.076 8.728 0.789 RESID 73 (T): -0.805 0.069 ----- 0.847 1.556 1.133 RESID 74 (G): 0.631 ----- ----- -1.140 ----- 0.463 RESID 75 (K): -1.726 -0.596 ----- -0.705 -0.129 0.232 RESID 76 (S): -2.354 -0.235 ----- 4.718 -1.836 -0.745 RESID 77 (S): 2.046 0.247 ----- 1.291 0.741 0.735 RESID 78 (D): 0.596 0.259 ----- -1.517 -2.574 0.953 RESID 79 (C): 1.653 0.526 ----- -4.222 11.958 0.666 RESID 80 (P): ----- 0.221 ----- 0.905 0.204 ----- RESID 81 (W): -2.135 0.498 ----- -2.017 1.065 0.900 RESID 82 (N): 5.837 0.149 ----- -0.585 1.945 0.052 DATA CS_STAT_INFO N RMS: 3.549 ppm Count: 76 Average Difference: -0.164 +/- 3.569 ppm DATA CS_STAT_INFO HA RMS: 0.334 ppm Count: 88 Average Difference: -0.124 +/- 0.312 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.299 ppm Count: 65 Average Difference: 0.809 +/- 2.169 ppm DATA CS_STAT_INFO CB RMS: 6.147 ppm Count: 54 Average Difference: -2.019 +/- 5.861 ppm DATA CS_STAT_INFO HN RMS: 0.540 ppm Count: 76 Average Difference: -0.252 +/- 0.480 ppm ############################################################################ For conformer 36: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.820 4.820 4.379 0.441 RESID 2 (P): CA 61.900 61.900 64.936 -3.036 RESID 3 (P): HA 4.110 4.110 4.407 -0.297 RESID 3 (P): CA 63.200 63.200 62.334 0.866 RESID 3 (P): CB 30.800 30.800 30.740 0.060 RESID 4 (V): N 121.900 121.900 118.950 2.950 RESID 4 (V): HA 4.180 4.180 4.473 -0.293 RESID 4 (V): CA 62.700 62.700 59.377 3.323 RESID 4 (V): CB 31.800 31.800 32.639 -0.839 RESID 4 (V): H 8.200 8.200 7.740 0.460 RESID 5 (C): N 133.000 133.000 127.155 5.845 RESID 5 (C): HA 5.000 5.000 4.995 0.005 RESID 5 (C): CA 53.100 53.100 58.916 -5.816 RESID 5 (C): H 9.470 9.470 8.938 0.532 RESID 6 (G): N 121.200 121.200 117.979 3.221 RESID 6 (G): H 9.580 9.580 9.508 0.072 RESID 7 (N): N 120.500 120.500 118.284 2.216 RESID 7 (N): HA 4.730 4.730 4.807 -0.077 RESID 7 (N): H 8.270 8.270 7.997 0.273 RESID 8 (K): N 113.600 113.600 115.468 -1.868 RESID 8 (K): HA 3.380 3.380 3.950 -0.570 RESID 8 (K): CA 56.800 56.800 57.485 -0.685 RESID 8 (K): CB 33.000 33.000 30.180 2.820 RESID 8 (K): H 8.800 8.800 8.404 0.396 RESID 9 (I): N 119.200 119.200 116.412 2.788 RESID 9 (I): HA 4.240 4.240 4.374 -0.134 RESID 9 (I): CA 59.700 59.700 59.432 0.268 RESID 9 (I): H 7.500 7.500 7.605 -0.105 RESID 10 (L): N 135.300 135.300 123.970 11.330 RESID 10 (L): HA 4.510 4.510 4.478 0.032 RESID 10 (L): CA 55.700 55.700 55.173 0.527 RESID 10 (L): H 9.270 9.270 8.863 0.407 RESID 11 (E): N 131.700 131.700 121.529 10.171 RESID 11 (E): HA 4.610 4.610 4.442 0.168 RESID 11 (E): CB 29.100 29.100 31.315 -2.215 RESID 11 (E): H 9.070 9.070 8.661 0.409 RESID 12 (Q): N 120.500 120.500 121.384 -0.884 RESID 12 (Q): HA 4.060 4.060 4.160 -0.100 RESID 12 (Q): CA 57.800 57.800 55.709 2.091 RESID 12 (Q): CB 29.700 29.700 26.968 2.732 RESID 12 (Q): H 8.420 8.420 7.876 0.544 RESID 13 (G): N 113.400 113.400 110.843 2.557 RESID 13 (G): H 8.840 8.840 8.825 0.015 RESID 14 (E): N 119.900 119.900 119.299 0.601 RESID 14 (E): HA 4.640 4.640 4.343 0.297 RESID 14 (E): CB 29.800 29.800 30.524 -0.724 RESID 14 (E): H 8.180 8.180 8.108 0.072 RESID 15 (D): N 119.300 119.300 116.485 2.815 RESID 15 (D): HA 4.790 4.790 4.468 0.322 RESID 15 (D): H 8.790 8.790 8.692 0.098 RESID 16 (C): N 114.200 114.200 116.146 -1.946 RESID 16 (C): HA 4.400 4.400 4.579 -0.179 RESID 16 (C): CA 53.900 53.900 57.758 -3.857 RESID 16 (C): H 7.780 7.780 8.208 -0.428 RESID 17 (D): N 116.500 116.500 120.044 -3.544 RESID 17 (D): HA 4.610 4.610 4.653 -0.043 RESID 17 (D): CA 55.300 55.300 54.404 0.896 RESID 17 (D): H 8.240 8.240 8.337 -0.097 RESID 18 (C): N 121.400 121.400 119.218 2.182 RESID 18 (C): HA 5.180 5.180 4.709 0.471 RESID 18 (C): CA 54.500 54.500 58.808 -4.308 RESID 18 (C): CB 47.900 47.900 30.651 17.249 RESID 18 (C): H 9.110 9.110 8.728 0.382 RESID 19 (G): N 109.200 109.200 114.046 -4.846 RESID 19 (G): H 8.350 8.350 8.718 -0.368 RESID 20 (S): N 117.000 117.000 114.119 2.881 RESID 20 (S): HA 4.790 4.790 4.828 -0.038 RESID 20 (S): CB 62.800 62.800 65.688 -2.888 RESID 20 (S): H 8.630 8.630 7.587 1.043 RESID 21 (P): HA 4.120 4.120 4.312 -0.192 RESID 21 (P): CA 63.100 63.100 65.256 -2.156 RESID 22 (A): N 116.400 116.400 118.673 -2.273 RESID 22 (A): HA 4.190 4.190 4.315 -0.125 RESID 22 (A): CA 54.100 54.100 53.673 0.427 RESID 22 (A): CB 18.700 18.700 19.022 -0.322 RESID 22 (A): H 8.020 8.020 7.849 0.171 RESID 23 (N): N 113.600 113.600 117.040 -3.440 RESID 23 (N): HA 4.880 4.880 4.788 0.092 RESID 23 (N): CA 53.000 53.000 52.558 0.442 RESID 23 (N): CB 40.500 40.500 39.280 1.220 RESID 23 (N): H 7.620 7.620 7.457 0.163 RESID 24 (C): N 121.000 121.000 120.943 0.057 RESID 24 (C): HA 4.770 4.770 4.394 0.376 RESID 24 (C): CB 42.600 42.600 25.590 17.010 RESID 24 (C): H 7.790 7.790 7.819 -0.029 RESID 25 (Q): N 129.500 129.500 128.552 0.948 RESID 25 (Q): HA 4.610 4.610 4.264 0.346 RESID 25 (Q): CA 55.400 55.400 56.264 -0.864 RESID 25 (Q): CB 29.700 29.700 27.691 2.009 RESID 25 (Q): H 9.270 9.270 8.540 0.730 RESID 26 (D): N 119.600 119.600 121.720 -2.120 RESID 26 (D): HA 4.890 4.890 4.849 0.041 RESID 26 (D): CB 42.700 42.700 42.580 0.120 RESID 26 (D): H 7.670 7.670 8.064 -0.394 RESID 27 (R): N 125.100 125.100 121.194 3.906 RESID 27 (R): HA 4.230 4.230 4.165 0.065 RESID 27 (R): CA 57.600 57.600 58.071 -0.471 RESID 27 (R): CB 29.700 29.700 29.581 0.119 RESID 27 (R): H 9.050 9.050 8.471 0.579 RESID 28 (C): N 115.300 115.300 117.271 -1.971 RESID 28 (C): HA 4.740 4.740 4.644 0.096 RESID 28 (C): CA 52.600 52.600 58.400 -5.800 RESID 28 (C): H 7.880 7.880 8.010 -0.130 RESID 29 (C): N 118.400 118.400 117.680 0.720 RESID 29 (C): HA 4.790 4.790 4.635 0.155 RESID 29 (C): H 7.650 7.650 7.628 0.022 RESID 30 (N): N 127.300 127.300 120.989 6.311 RESID 30 (N): HA 4.690 4.690 4.979 -0.289 RESID 30 (N): CB 37.600 37.600 41.388 -3.788 RESID 30 (N): H 9.040 9.040 8.089 0.951 RESID 31 (A): N 128.800 128.800 129.245 -0.445 RESID 31 (A): HA 4.310 4.310 4.254 0.056 RESID 31 (A): CA 54.200 54.200 54.057 0.143 RESID 31 (A): CB 19.700 19.700 18.688 1.012 RESID 31 (A): H 8.510 8.510 8.811 -0.301 RESID 32 (A): N 113.300 113.300 119.786 -6.486 RESID 32 (A): HA 4.220 4.220 4.156 0.064 RESID 32 (A): CA 53.700 53.700 54.609 -0.909 RESID 32 (A): CB 19.300 19.300 18.910 0.390 RESID 32 (A): H 8.150 8.150 8.127 0.023 RESID 33 (T): N 104.100 104.100 110.213 -6.113 RESID 33 (T): HA 4.540 4.540 4.434 0.106 RESID 33 (T): CA 60.500 60.500 61.670 -1.171 RESID 33 (T): CB 70.900 70.900 70.257 0.644 RESID 33 (T): H 7.420 7.420 7.272 0.148 RESID 34 (C): N 115.600 115.600 120.784 -5.184 RESID 34 (C): HA 3.960 3.960 4.308 -0.348 RESID 34 (C): H 8.990 8.990 8.175 0.815 RESID 35 (K): N 115.000 115.000 115.824 -0.824 RESID 35 (K): HA 4.850 4.850 4.628 0.222 RESID 35 (K): CA 55.100 55.100 54.840 0.260 RESID 35 (K): H 7.310 7.310 7.693 -0.383 RESID 36 (L): N 119.000 119.000 123.259 -4.259 RESID 36 (L): H 8.630 8.630 8.693 -0.063 RESID 37 (T): N 113.100 113.100 118.491 -5.391 RESID 37 (T): HA 4.250 4.250 4.361 -0.111 RESID 37 (T): CA 59.700 59.700 60.101 -0.401 RESID 37 (T): H 8.120 8.120 8.259 -0.139 RESID 38 (P): HA 4.380 4.380 4.181 0.199 RESID 38 (P): CA 64.700 64.700 64.372 0.328 RESID 39 (G): N 113.100 113.100 113.305 -0.205 RESID 39 (G): CA 45.100 45.100 44.868 0.232 RESID 39 (G): H 8.820 8.820 8.536 0.284 RESID 40 (S): N 117.600 117.600 116.813 0.787 RESID 40 (S): HA 4.520 4.520 5.357 -0.837 RESID 40 (S): CA 59.000 59.000 57.066 1.934 RESID 40 (S): CB 63.700 63.700 65.543 -1.843 RESID 40 (S): H 8.200 8.200 7.906 0.294 RESID 41 (Q): N 120.700 120.700 119.755 0.945 RESID 41 (Q): HA 4.070 4.070 4.221 -0.151 RESID 41 (Q): CA 55.100 55.100 56.281 -1.181 RESID 41 (Q): CB 30.100 30.100 30.611 -0.511 RESID 41 (Q): H 9.150 9.150 8.218 0.932 RESID 42 (C): N 113.300 113.300 119.536 -6.236 RESID 42 (C): HA 4.530 4.530 4.594 -0.064 RESID 42 (C): CA 53.600 53.600 57.721 -4.121 RESID 42 (C): H 7.630 7.630 7.078 0.552 RESID 43 (N): N 115.000 115.000 125.961 -10.961 RESID 43 (N): HA 4.880 4.880 4.716 0.164 RESID 43 (N): CA 53.000 53.000 53.459 -0.459 RESID 43 (N): H 8.840 8.840 8.987 -0.147 RESID 44 (Y): N 117.400 117.400 117.319 0.081 RESID 44 (Y): HA 4.920 4.920 4.509 0.411 RESID 44 (Y): CA 56.100 56.100 58.475 -2.375 RESID 44 (Y): CB 41.000 41.000 39.043 1.957 RESID 44 (Y): H 7.780 7.780 7.503 0.277 RESID 45 (G): N 109.700 109.700 113.004 -3.304 RESID 45 (G): CA 44.300 44.300 44.932 -0.632 RESID 45 (G): H 8.130 8.130 7.958 0.172 RESID 46 (E): N 120.800 120.800 119.792 1.008 RESID 46 (E): HA 4.300 4.300 4.078 0.222 RESID 46 (E): CA 58.500 58.500 59.425 -0.925 RESID 46 (E): CB 29.300 29.300 29.857 -0.557 RESID 46 (E): H 9.240 9.240 8.620 0.620 RESID 47 (C): N 112.400 112.400 116.950 -4.550 RESID 47 (C): HA 4.860 4.860 4.452 0.408 RESID 47 (C): CA 57.100 57.100 60.165 -3.065 RESID 47 (C): CB 41.200 41.200 26.123 15.077 RESID 47 (C): H 8.540 8.540 7.555 0.985 RESID 48 (C): N 123.200 123.200 119.933 3.267 RESID 48 (C): HA 5.170 5.170 4.497 0.673 RESID 48 (C): CA 54.700 54.700 60.460 -5.760 RESID 48 (C): CB 45.700 45.700 27.082 18.618 RESID 48 (C): H 7.850 7.850 7.611 0.239 RESID 49 (D): N 127.700 127.700 121.018 6.682 RESID 49 (D): HA 4.930 4.930 4.633 0.297 RESID 49 (D): CA 53.500 53.500 54.396 -0.896 RESID 49 (D): CB 42.400 42.400 42.433 -0.033 RESID 49 (D): H 9.700 9.700 8.147 1.553 RESID 50 (Q): N 126.800 126.800 124.743 2.057 RESID 50 (Q): HA 3.950 3.950 3.998 -0.048 RESID 50 (Q): CA 56.800 56.800 56.841 -0.041 RESID 50 (Q): CB 26.500 26.500 27.391 -0.891 RESID 50 (Q): H 9.500 9.500 9.106 0.394 RESID 51 (C): N 105.800 105.800 113.081 -7.281 RESID 51 (C): HA 4.640 4.640 4.378 0.262 RESID 51 (C): CB 43.200 43.200 25.186 18.014 RESID 51 (C): H 8.660 8.660 8.524 0.136 RESID 52 (R): N 121.000 121.000 117.804 3.196 RESID 52 (R): HA 4.680 4.680 4.496 0.184 RESID 52 (R): CA 55.300 55.300 53.993 1.307 RESID 52 (R): CB 33.100 33.100 34.245 -1.145 RESID 52 (R): H 7.980 7.980 7.342 0.638 RESID 53 (F): N 120.300 120.300 121.339 -1.039 RESID 53 (F): HA 5.040 5.040 4.442 0.598 RESID 53 (F): CA 56.100 56.100 57.547 -1.447 RESID 53 (F): CB 38.200 38.200 39.009 -0.809 RESID 53 (F): H 8.400 8.400 8.427 -0.027 RESID 54 (K): N 123.300 123.300 125.659 -2.359 RESID 54 (K): HA 4.260 4.260 4.144 0.116 RESID 54 (K): CA 57.500 57.500 56.516 0.984 RESID 54 (K): CB 34.200 34.200 32.117 2.083 RESID 54 (K): H 8.530 8.530 8.813 -0.283 RESID 55 (K): N 119.400 119.400 124.780 -5.380 RESID 55 (K): HA 4.110 4.110 4.008 0.102 RESID 55 (K): CA 56.500 56.500 57.007 -0.507 RESID 55 (K): CB 33.300 33.300 33.190 0.110 RESID 55 (K): H 8.440 8.440 8.101 0.339 RESID 56 (A): N 126.700 126.700 127.268 -0.568 RESID 56 (A): HA 3.930 3.930 4.082 -0.152 RESID 56 (A): CA 52.900 52.900 53.602 -0.702 RESID 56 (A): CB 18.100 18.100 18.209 -0.109 RESID 56 (A): H 8.930 8.930 8.583 0.347 RESID 57 (G): N 109.300 109.300 111.602 -2.302 RESID 57 (G): CA 45.100 45.100 44.798 0.302 RESID 57 (G): H 8.460 8.460 8.451 0.009 RESID 58 (T): N 117.200 117.200 120.130 -2.930 RESID 58 (T): HA 4.260 4.260 4.512 -0.252 RESID 58 (T): CA 63.300 63.300 62.822 0.478 RESID 58 (T): CB 69.600 69.600 69.194 0.406 RESID 58 (T): H 7.660 7.660 7.788 -0.128 RESID 59 (V): N 130.400 130.400 127.146 3.254 RESID 59 (V): HA 3.900 3.900 4.258 -0.358 RESID 59 (V): CA 64.400 64.400 61.360 3.040 RESID 59 (V): CB 31.900 31.900 31.921 -0.021 RESID 59 (V): H 9.190 9.190 8.706 0.484 RESID 60 (C): N 121.800 121.800 126.505 -4.705 RESID 60 (C): HA 5.050 5.050 4.527 0.523 RESID 60 (C): CA 54.400 54.400 58.398 -3.998 RESID 60 (C): CB 43.000 43.000 27.629 15.371 RESID 60 (C): H 9.130 9.130 8.222 0.908 RESID 61 (R): N 124.100 124.100 118.870 5.230 RESID 61 (R): HA 4.360 4.360 4.634 -0.274 RESID 61 (R): H 7.580 7.580 7.434 0.146 RESID 62 (I): N 126.200 126.200 116.040 10.160 RESID 62 (I): HA 4.090 4.090 4.618 -0.528 RESID 62 (I): CA 60.300 60.300 61.318 -1.018 RESID 62 (I): CB 38.700 38.700 40.778 -2.078 RESID 62 (I): H 8.490 8.490 8.433 0.057 RESID 63 (A): N 129.400 129.400 132.926 -3.526 RESID 63 (A): HA 4.310 4.310 4.410 -0.100 RESID 63 (A): CA 51.900 51.900 54.546 -2.646 RESID 63 (A): CB 20.600 20.600 18.988 1.612 RESID 63 (A): H 8.100 8.100 8.698 -0.598 RESID 64 (R): N 120.500 120.500 118.511 1.989 RESID 64 (R): HA 4.290 4.290 4.409 -0.119 RESID 64 (R): CA 56.200 56.200 56.151 0.049 RESID 64 (R): CB 30.500 30.500 30.994 -0.494 RESID 64 (R): H 8.140 8.140 8.651 -0.511 RESID 65 (G): N 110.500 110.500 110.040 0.460 RESID 65 (G): CA 45.100 45.100 45.004 0.096 RESID 65 (G): H 8.040 8.040 7.872 0.168 RESID 66 (D): N 120.700 120.700 120.664 0.036 RESID 66 (D): HA 4.610 4.610 4.748 -0.138 RESID 66 (D): CA 53.300 53.300 53.750 -0.450 RESID 66 (D): CB 37.600 37.600 40.965 -3.365 RESID 66 (D): H 8.380 8.380 6.888 1.492 RESID 67 (W): N 120.100 120.100 123.097 -2.997 RESID 67 (W): HA 4.760 4.760 5.050 -0.290 RESID 67 (W): CA 57.200 57.200 58.201 -1.001 RESID 67 (W): CB 29.100 29.100 29.712 -0.612 RESID 67 (W): H 7.950 7.950 7.977 -0.027 RESID 68 (N): N 118.400 118.400 117.046 1.354 RESID 68 (N): HA 4.790 4.790 4.980 -0.190 RESID 68 (N): CA 52.800 52.800 53.496 -0.696 RESID 68 (N): CB 39.300 39.300 40.804 -1.504 RESID 68 (N): H 8.180 8.180 8.875 -0.695 RESID 69 (D): N 118.500 118.500 118.720 -0.220 RESID 69 (D): HA 4.620 4.620 4.570 0.050 RESID 69 (D): CA 53.200 53.200 56.263 -3.063 RESID 69 (D): CB 38.000 38.000 41.383 -3.383 RESID 69 (D): H 8.130 8.130 8.451 -0.321 RESID 70 (D): N 120.500 120.500 120.767 -0.267 RESID 70 (D): HA 5.100 5.100 5.248 -0.148 RESID 70 (D): CA 52.500 52.500 52.865 -0.365 RESID 70 (D): CB 42.600 42.600 42.874 -0.274 RESID 70 (D): H 8.140 8.140 8.080 0.060 RESID 71 (Y): N 118.900 118.900 123.866 -4.966 RESID 71 (Y): HA 5.210 5.210 5.241 -0.031 RESID 71 (Y): CA 56.300 56.300 56.817 -0.517 RESID 71 (Y): CB 42.200 42.200 42.642 -0.442 RESID 71 (Y): H 8.450 8.450 8.451 -0.001 RESID 72 (C): N 119.800 119.800 122.914 -3.114 RESID 72 (C): HA 4.900 4.900 4.530 0.370 RESID 72 (C): CA 53.400 53.400 59.374 -5.974 RESID 72 (C): CB 37.200 37.200 29.267 7.933 RESID 72 (C): H 9.330 9.330 8.833 0.497 RESID 73 (T): N 112.700 112.700 114.995 -2.295 RESID 73 (T): HA 4.440 4.440 4.443 -0.003 RESID 73 (T): CA 62.300 62.300 60.594 1.706 RESID 73 (T): CB 71.300 71.300 68.837 2.463 RESID 73 (T): H 9.980 9.980 8.805 1.175 RESID 74 (G): N 111.500 111.500 110.773 0.727 RESID 74 (G): CA 45.300 45.300 46.681 -1.381 RESID 74 (G): H 8.530 8.530 7.728 0.802 RESID 75 (K): N 115.800 115.800 117.154 -1.354 RESID 75 (K): HA 4.090 4.090 4.582 -0.492 RESID 75 (K): CA 55.100 55.100 55.533 -0.433 RESID 75 (K): CB 34.200 34.200 34.192 0.008 RESID 75 (K): H 7.880 7.880 7.477 0.403 RESID 76 (S): N 111.000 111.000 112.224 -1.224 RESID 76 (S): HA 4.200 4.200 3.688 0.512 RESID 76 (S): CA 61.300 61.300 56.556 4.745 RESID 76 (S): CB 64.300 64.300 65.171 -0.871 RESID 76 (S): H 6.510 6.510 7.023 -0.513 RESID 77 (S): N 117.300 117.300 114.789 2.511 RESID 77 (S): HA 4.210 4.210 4.457 -0.247 RESID 77 (S): CA 59.800 59.800 58.604 1.196 RESID 77 (S): CB 64.400 64.400 63.842 0.558 RESID 77 (S): H 9.070 9.070 8.328 0.742 RESID 78 (D): N 122.100 122.100 121.867 0.233 RESID 78 (D): HA 4.950 4.950 4.657 0.293 RESID 78 (D): CA 52.400 52.400 53.976 -1.576 RESID 78 (D): CB 40.800 40.800 43.836 -3.036 RESID 78 (D): H 8.340 8.340 7.596 0.744 RESID 79 (C): N 122.300 122.300 121.511 0.789 RESID 79 (C): HA 5.320 5.320 4.808 0.512 RESID 79 (C): CA 52.000 52.000 55.707 -3.707 RESID 79 (C): CB 39.300 39.300 28.379 10.921 RESID 79 (C): H 9.010 9.010 8.716 0.294 RESID 80 (P): HA 4.420 4.420 4.578 -0.158 RESID 80 (P): CA 63.500 63.500 63.124 0.376 RESID 80 (P): CB 32.400 32.400 32.248 0.152 RESID 81 (W): N 120.500 120.500 120.780 -0.280 RESID 81 (W): HA 4.550 4.550 4.582 -0.032 RESID 81 (W): CA 56.400 56.400 53.671 2.729 RESID 81 (W): CB 29.500 29.500 28.356 1.144 RESID 81 (W): H 8.400 8.400 8.413 -0.013 RESID 82 (N): N 120.400 120.400 116.971 3.429 RESID 82 (N): HA 4.750 4.750 4.424 0.326 RESID 82 (N): CA 53.100 53.100 53.813 -0.714 RESID 82 (N): CB 39.000 39.000 37.237 1.763 RESID 82 (N): H 8.040 8.040 8.305 -0.265 N HA C CA CB H RESID 3 (P): ----- -0.297 ----- 0.866 0.060 ----- RESID 4 (V): 2.950 -0.293 ----- 3.323 -0.839 0.460 RESID 5 (C): 5.845 0.005 ----- -5.816 ----- 0.532 RESID 6 (G): 3.221 ----- ----- ----- ----- 0.072 RESID 7 (N): 2.216 -0.077 ----- ----- ----- 0.273 RESID 8 (K): -1.868 -0.570 ----- -0.685 2.820 0.396 RESID 9 (I): 2.788 -0.134 ----- 0.268 ----- -0.105 RESID 10 (L): 11.330 0.032 ----- 0.527 ----- 0.407 RESID 11 (E): 10.171 0.168 ----- ----- -2.215 0.409 RESID 12 (Q): -0.884 -0.100 ----- 2.091 2.732 0.544 RESID 13 (G): 2.557 ----- ----- ----- ----- 0.015 RESID 14 (E): 0.601 0.297 ----- ----- -0.724 0.072 RESID 15 (D): 2.815 0.322 ----- ----- ----- 0.098 RESID 16 (C): -1.946 -0.179 ----- -3.857 ----- -0.428 RESID 17 (D): -3.544 -0.043 ----- 0.896 ----- -0.097 RESID 18 (C): 2.182 0.471 ----- -4.308 17.249 0.382 RESID 19 (G): -4.846 ----- ----- ----- ----- -0.368 RESID 20 (S): 2.881 -0.038 ----- ----- -2.888 1.043 RESID 21 (P): ----- -0.192 ----- -2.156 ----- ----- RESID 22 (A): -2.273 -0.125 ----- 0.427 -0.322 0.171 RESID 23 (N): -3.440 0.092 ----- 0.442 1.220 0.163 RESID 24 (C): 0.057 0.376 ----- ----- 17.010 -0.029 RESID 25 (Q): 0.948 0.346 ----- -0.864 2.009 0.730 RESID 26 (D): -2.120 0.041 ----- ----- 0.120 -0.394 RESID 27 (R): 3.906 0.065 ----- -0.471 0.119 0.579 RESID 28 (C): -1.971 0.096 ----- -5.800 ----- -0.130 RESID 29 (C): 0.720 0.155 ----- ----- ----- 0.022 RESID 30 (N): 6.311 -0.289 ----- ----- -3.788 0.951 RESID 31 (A): -0.445 0.056 ----- 0.143 1.012 -0.301 RESID 32 (A): -6.486 0.064 ----- -0.909 0.390 0.023 RESID 33 (T): -6.113 0.106 ----- -1.171 0.644 0.148 RESID 34 (C): -5.184 -0.348 ----- ----- ----- 0.815 RESID 35 (K): -0.824 0.222 ----- 0.260 ----- -0.383 RESID 36 (L): -4.259 ----- ----- ----- ----- -0.063 RESID 37 (T): -5.391 -0.111 ----- -0.401 ----- -0.139 RESID 38 (P): ----- 0.199 ----- 0.328 ----- ----- RESID 39 (G): -0.205 ----- ----- 0.232 ----- 0.284 RESID 40 (S): 0.787 -0.837 ----- 1.934 -1.843 0.294 RESID 41 (Q): 0.945 -0.151 ----- -1.181 -0.511 0.932 RESID 42 (C): -6.236 -0.064 ----- -4.121 ----- 0.552 RESID 43 (N): -10.961 0.164 ----- -0.459 ----- -0.147 RESID 44 (Y): 0.081 0.411 ----- -2.375 1.957 0.277 RESID 45 (G): -3.304 ----- ----- -0.632 ----- 0.172 RESID 46 (E): 1.008 0.222 ----- -0.925 -0.557 0.620 RESID 47 (C): -4.550 0.408 ----- -3.065 15.077 0.985 RESID 48 (C): 3.267 0.673 ----- -5.760 18.618 0.239 RESID 49 (D): 6.682 0.297 ----- -0.896 -0.033 1.553 RESID 50 (Q): 2.057 -0.048 ----- -0.041 -0.891 0.394 RESID 51 (C): -7.281 0.262 ----- ----- 18.014 0.136 RESID 52 (R): 3.196 0.184 ----- 1.307 -1.145 0.638 RESID 53 (F): -1.039 0.598 ----- -1.447 -0.809 -0.027 RESID 54 (K): -2.359 0.116 ----- 0.984 2.083 -0.283 RESID 55 (K): -5.380 0.102 ----- -0.507 0.110 0.339 RESID 56 (A): -0.568 -0.152 ----- -0.702 -0.109 0.347 RESID 57 (G): -2.302 ----- ----- 0.302 ----- 0.009 RESID 58 (T): -2.930 -0.252 ----- 0.478 0.406 -0.128 RESID 59 (V): 3.254 -0.358 ----- 3.040 -0.021 0.484 RESID 60 (C): -4.705 0.523 ----- -3.998 15.371 0.908 RESID 61 (R): 5.230 -0.274 ----- ----- ----- 0.146 RESID 62 (I): 10.160 -0.528 ----- -1.018 -2.078 0.057 RESID 63 (A): -3.526 -0.100 ----- -2.646 1.612 -0.598 RESID 64 (R): 1.989 -0.119 ----- 0.049 -0.494 -0.511 RESID 65 (G): 0.460 ----- ----- 0.096 ----- 0.168 RESID 66 (D): 0.036 -0.138 ----- -0.450 -3.365 1.492 RESID 67 (W): -2.997 -0.290 ----- -1.001 -0.612 -0.027 RESID 68 (N): 1.354 -0.190 ----- -0.696 -1.504 -0.695 RESID 69 (D): -0.220 0.050 ----- -3.063 -3.383 -0.321 RESID 70 (D): -0.267 -0.148 ----- -0.365 -0.274 0.060 RESID 71 (Y): -4.966 -0.031 ----- -0.517 -0.442 -0.001 RESID 72 (C): -3.114 0.370 ----- -5.974 7.933 0.497 RESID 73 (T): -2.295 -0.003 ----- 1.706 2.463 1.175 RESID 74 (G): 0.727 ----- ----- -1.381 ----- 0.802 RESID 75 (K): -1.354 -0.492 ----- -0.433 0.008 0.403 RESID 76 (S): -1.224 0.512 ----- 4.745 -0.871 -0.513 RESID 77 (S): 2.511 -0.247 ----- 1.196 0.558 0.742 RESID 78 (D): 0.233 0.293 ----- -1.576 -3.036 0.744 RESID 79 (C): 0.789 0.512 ----- -3.707 10.921 0.294 RESID 80 (P): ----- -0.158 ----- 0.376 0.152 ----- RESID 81 (W): -0.280 -0.032 ----- 2.729 1.144 -0.013 RESID 82 (N): 3.429 0.326 ----- -0.714 1.763 -0.265 DATA CS_STAT_INFO N RMS: 4.015 ppm Count: 76 Average Difference: 0.184 +/- 4.037 ppm DATA CS_STAT_INFO HA RMS: 0.347 ppm Count: 88 Average Difference: -0.091 +/- 0.337 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.316 ppm Count: 65 Average Difference: 0.775 +/- 2.199 ppm DATA CS_STAT_INFO CB RMS: 6.122 ppm Count: 54 Average Difference: -2.052 +/- 5.822 ppm DATA CS_STAT_INFO HN RMS: 0.521 ppm Count: 76 Average Difference: -0.238 +/- 0.466 ppm ############################################################################ For conformer 37: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.820 4.820 4.394 0.426 RESID 2 (P): CA 61.900 61.900 64.844 -2.944 RESID 3 (P): HA 4.110 4.110 4.437 -0.327 RESID 3 (P): CA 63.200 63.200 62.508 0.692 RESID 3 (P): CB 30.800 30.800 30.024 0.776 RESID 4 (V): N 121.900 121.900 114.550 7.350 RESID 4 (V): HA 4.180 4.180 4.440 -0.260 RESID 4 (V): CA 62.700 62.700 58.824 3.876 RESID 4 (V): CB 31.800 31.800 33.969 -2.169 RESID 4 (V): H 8.200 8.200 8.052 0.148 RESID 5 (C): N 133.000 133.000 124.301 8.699 RESID 5 (C): HA 5.000 5.000 4.428 0.572 RESID 5 (C): CA 53.100 53.100 59.523 -6.423 RESID 5 (C): H 9.470 9.470 8.439 1.031 RESID 6 (G): N 121.200 121.200 116.964 4.236 RESID 6 (G): H 9.580 9.580 8.260 1.320 RESID 7 (N): N 120.500 120.500 118.329 2.171 RESID 7 (N): HA 4.730 4.730 4.896 -0.166 RESID 7 (N): H 8.270 8.270 8.009 0.261 RESID 8 (K): N 113.600 113.600 114.708 -1.108 RESID 8 (K): HA 3.380 3.380 3.856 -0.476 RESID 8 (K): CA 56.800 56.800 58.168 -1.368 RESID 8 (K): CB 33.000 33.000 30.657 2.344 RESID 8 (K): H 8.800 8.800 8.211 0.589 RESID 9 (I): N 119.200 119.200 117.599 1.601 RESID 9 (I): HA 4.240 4.240 4.211 0.029 RESID 9 (I): CA 59.700 59.700 59.345 0.355 RESID 9 (I): H 7.500 7.500 7.618 -0.118 RESID 10 (L): N 135.300 135.300 127.756 7.544 RESID 10 (L): HA 4.510 4.510 4.372 0.138 RESID 10 (L): CA 55.700 55.700 54.519 1.181 RESID 10 (L): H 9.270 9.270 8.747 0.523 RESID 11 (E): N 131.700 131.700 118.620 13.080 RESID 11 (E): HA 4.610 4.610 3.848 0.762 RESID 11 (E): CB 29.100 29.100 29.032 0.068 RESID 11 (E): H 9.070 9.070 8.460 0.610 RESID 12 (Q): N 120.500 120.500 118.112 2.388 RESID 12 (Q): HA 4.060 4.060 3.996 0.064 RESID 12 (Q): CA 57.800 57.800 58.278 -0.478 RESID 12 (Q): CB 29.700 29.700 27.798 1.902 RESID 12 (Q): H 8.420 8.420 8.875 -0.455 RESID 13 (G): N 113.400 113.400 105.272 8.128 RESID 13 (G): H 8.840 8.840 8.096 0.744 RESID 14 (E): N 119.900 119.900 122.189 -2.289 RESID 14 (E): HA 4.640 4.640 4.358 0.282 RESID 14 (E): CB 29.800 29.800 30.511 -0.711 RESID 14 (E): H 8.180 8.180 8.728 -0.548 RESID 15 (D): N 119.300 119.300 115.351 3.949 RESID 15 (D): HA 4.790 4.790 4.516 0.274 RESID 15 (D): H 8.790 8.790 8.051 0.739 RESID 16 (C): N 114.200 114.200 116.515 -2.315 RESID 16 (C): HA 4.400 4.400 4.579 -0.179 RESID 16 (C): CA 53.900 53.900 58.324 -4.424 RESID 16 (C): H 7.780 7.780 7.812 -0.032 RESID 17 (D): N 116.500 116.500 124.325 -7.825 RESID 17 (D): HA 4.610 4.610 5.018 -0.408 RESID 17 (D): CA 55.300 55.300 52.153 3.147 RESID 17 (D): H 8.240 8.240 8.260 -0.020 RESID 18 (C): N 121.400 121.400 121.620 -0.220 RESID 18 (C): HA 5.180 5.180 4.638 0.542 RESID 18 (C): CA 54.500 54.500 58.952 -4.452 RESID 18 (C): CB 47.900 47.900 30.970 16.930 RESID 18 (C): H 9.110 9.110 8.559 0.551 RESID 19 (G): N 109.200 109.200 113.132 -3.932 RESID 19 (G): H 8.350 8.350 8.944 -0.594 RESID 20 (S): N 117.000 117.000 113.945 3.055 RESID 20 (S): HA 4.790 4.790 4.862 -0.072 RESID 20 (S): CB 62.800 62.800 64.837 -2.037 RESID 20 (S): H 8.630 8.630 7.478 1.152 RESID 21 (P): HA 4.120 4.120 4.206 -0.086 RESID 21 (P): CA 63.100 63.100 65.656 -2.556 RESID 22 (A): N 116.400 116.400 117.132 -0.732 RESID 22 (A): HA 4.190 4.190 4.335 -0.145 RESID 22 (A): CA 54.100 54.100 53.599 0.501 RESID 22 (A): CB 18.700 18.700 19.155 -0.456 RESID 22 (A): H 8.020 8.020 7.996 0.024 RESID 23 (N): N 113.600 113.600 116.284 -2.684 RESID 23 (N): HA 4.880 4.880 4.872 0.008 RESID 23 (N): CA 53.000 53.000 52.797 0.203 RESID 23 (N): CB 40.500 40.500 39.789 0.710 RESID 23 (N): H 7.620 7.620 7.790 -0.170 RESID 24 (C): N 121.000 121.000 122.249 -1.249 RESID 24 (C): HA 4.770 4.770 4.372 0.398 RESID 24 (C): CB 42.600 42.600 25.495 17.105 RESID 24 (C): H 7.790 7.790 7.892 -0.102 RESID 25 (Q): N 129.500 129.500 127.496 2.004 RESID 25 (Q): HA 4.610 4.610 4.198 0.412 RESID 25 (Q): CA 55.400 55.400 55.986 -0.586 RESID 25 (Q): CB 29.700 29.700 27.067 2.633 RESID 25 (Q): H 9.270 9.270 8.445 0.825 RESID 26 (D): N 119.600 119.600 120.920 -1.320 RESID 26 (D): HA 4.890 4.890 4.851 0.039 RESID 26 (D): CB 42.700 42.700 42.744 -0.044 RESID 26 (D): H 7.670 7.670 8.440 -0.770 RESID 27 (R): N 125.100 125.100 123.278 1.822 RESID 27 (R): HA 4.230 4.230 4.006 0.224 RESID 27 (R): CA 57.600 57.600 58.852 -1.252 RESID 27 (R): CB 29.700 29.700 30.200 -0.500 RESID 27 (R): H 9.050 9.050 8.592 0.458 RESID 28 (C): N 115.300 115.300 114.787 0.513 RESID 28 (C): HA 4.740 4.740 4.674 0.066 RESID 28 (C): CA 52.600 52.600 56.824 -4.224 RESID 28 (C): H 7.880 7.880 7.941 -0.061 RESID 29 (C): N 118.400 118.400 120.866 -2.466 RESID 29 (C): HA 4.790 4.790 4.679 0.111 RESID 29 (C): H 7.650 7.650 8.006 -0.356 RESID 30 (N): N 127.300 127.300 124.582 2.718 RESID 30 (N): HA 4.690 4.690 5.010 -0.320 RESID 30 (N): CB 37.600 37.600 41.246 -3.646 RESID 30 (N): H 9.040 9.040 8.093 0.947 RESID 31 (A): N 128.800 128.800 129.414 -0.614 RESID 31 (A): HA 4.310 4.310 4.221 0.089 RESID 31 (A): CA 54.200 54.200 54.082 0.118 RESID 31 (A): CB 19.700 19.700 18.748 0.952 RESID 31 (A): H 8.510 8.510 8.775 -0.265 RESID 32 (A): N 113.300 113.300 118.756 -5.456 RESID 32 (A): HA 4.220 4.220 4.098 0.122 RESID 32 (A): CA 53.700 53.700 54.267 -0.568 RESID 32 (A): CB 19.300 19.300 18.939 0.361 RESID 32 (A): H 8.150 8.150 8.185 -0.035 RESID 33 (T): N 104.100 104.100 111.122 -7.022 RESID 33 (T): HA 4.540 4.540 4.374 0.166 RESID 33 (T): CA 60.500 60.500 61.652 -1.152 RESID 33 (T): CB 70.900 70.900 70.049 0.852 RESID 33 (T): H 7.420 7.420 7.434 -0.014 RESID 34 (C): N 115.600 115.600 119.141 -3.541 RESID 34 (C): HA 3.960 3.960 4.105 -0.145 RESID 34 (C): H 8.990 8.990 8.055 0.935 RESID 35 (K): N 115.000 115.000 117.067 -2.067 RESID 35 (K): HA 4.850 4.850 4.694 0.156 RESID 35 (K): CA 55.100 55.100 54.922 0.178 RESID 35 (K): H 7.310 7.310 7.648 -0.338 RESID 36 (L): N 119.000 119.000 125.155 -6.155 RESID 36 (L): H 8.630 8.630 8.598 0.032 RESID 37 (T): N 113.100 113.100 116.315 -3.215 RESID 37 (T): HA 4.250 4.250 4.368 -0.118 RESID 37 (T): CA 59.700 59.700 60.505 -0.805 RESID 37 (T): H 8.120 8.120 8.036 0.084 RESID 38 (P): HA 4.380 4.380 4.224 0.156 RESID 38 (P): CA 64.700 64.700 64.278 0.422 RESID 39 (G): N 113.100 113.100 112.854 0.246 RESID 39 (G): CA 45.100 45.100 45.031 0.069 RESID 39 (G): H 8.820 8.820 8.801 0.019 RESID 40 (S): N 117.600 117.600 115.379 2.221 RESID 40 (S): HA 4.520 4.520 5.045 -0.525 RESID 40 (S): CA 59.000 59.000 57.685 1.315 RESID 40 (S): CB 63.700 63.700 64.368 -0.668 RESID 40 (S): H 8.200 8.200 8.135 0.065 RESID 41 (Q): N 120.700 120.700 124.909 -4.209 RESID 41 (Q): HA 4.070 4.070 4.364 -0.294 RESID 41 (Q): CA 55.100 55.100 54.956 0.144 RESID 41 (Q): CB 30.100 30.100 29.321 0.779 RESID 41 (Q): H 9.150 9.150 8.730 0.420 RESID 42 (C): N 113.300 113.300 113.102 0.198 RESID 42 (C): HA 4.530 4.530 4.182 0.348 RESID 42 (C): CA 53.600 53.600 57.778 -4.178 RESID 42 (C): H 7.630 7.630 7.431 0.199 RESID 43 (N): N 115.000 115.000 119.563 -4.563 RESID 43 (N): HA 4.880 4.880 4.317 0.563 RESID 43 (N): CA 53.000 53.000 54.939 -1.939 RESID 43 (N): H 8.840 8.840 8.468 0.372 RESID 44 (Y): N 117.400 117.400 114.007 3.393 RESID 44 (Y): HA 4.920 4.920 4.473 0.447 RESID 44 (Y): CA 56.100 56.100 58.179 -2.079 RESID 44 (Y): CB 41.000 41.000 38.949 2.051 RESID 44 (Y): H 7.780 7.780 7.200 0.580 RESID 45 (G): N 109.700 109.700 108.154 1.546 RESID 45 (G): CA 44.300 44.300 44.750 -0.450 RESID 45 (G): H 8.130 8.130 8.291 -0.161 RESID 46 (E): N 120.800 120.800 120.179 0.621 RESID 46 (E): HA 4.300 4.300 4.118 0.182 RESID 46 (E): CA 58.500 58.500 58.806 -0.306 RESID 46 (E): CB 29.300 29.300 29.876 -0.576 RESID 46 (E): H 9.240 9.240 8.519 0.721 RESID 47 (C): N 112.400 112.400 117.135 -4.735 RESID 47 (C): HA 4.860 4.860 4.393 0.467 RESID 47 (C): CA 57.100 57.100 60.214 -3.114 RESID 47 (C): CB 41.200 41.200 25.947 15.254 RESID 47 (C): H 8.540 8.540 7.519 1.021 RESID 48 (C): N 123.200 123.200 120.962 2.238 RESID 48 (C): HA 5.170 5.170 4.230 0.940 RESID 48 (C): CA 54.700 54.700 61.279 -6.579 RESID 48 (C): CB 45.700 45.700 27.399 18.301 RESID 48 (C): H 7.850 7.850 7.605 0.245 RESID 49 (D): N 127.700 127.700 125.508 2.192 RESID 49 (D): HA 4.930 4.930 4.664 0.266 RESID 49 (D): CA 53.500 53.500 54.514 -1.014 RESID 49 (D): CB 42.400 42.400 42.419 -0.019 RESID 49 (D): H 9.700 9.700 8.088 1.612 RESID 50 (Q): N 126.800 126.800 120.817 5.983 RESID 50 (Q): HA 3.950 3.950 3.970 -0.020 RESID 50 (Q): CA 56.800 56.800 57.153 -0.353 RESID 50 (Q): CB 26.500 26.500 26.095 0.405 RESID 50 (Q): H 9.500 9.500 8.920 0.580 RESID 51 (C): N 105.800 105.800 111.808 -6.008 RESID 51 (C): HA 4.640 4.640 4.083 0.557 RESID 51 (C): CB 43.200 43.200 24.879 18.321 RESID 51 (C): H 8.660 8.660 8.595 0.065 RESID 52 (R): N 121.000 121.000 117.392 3.608 RESID 52 (R): HA 4.680 4.680 4.385 0.295 RESID 52 (R): CA 55.300 55.300 54.652 0.648 RESID 52 (R): CB 33.100 33.100 34.466 -1.366 RESID 52 (R): H 7.980 7.980 7.205 0.775 RESID 53 (F): N 120.300 120.300 121.244 -0.944 RESID 53 (F): HA 5.040 5.040 4.615 0.425 RESID 53 (F): CA 56.100 56.100 57.538 -1.438 RESID 53 (F): CB 38.200 38.200 39.051 -0.851 RESID 53 (F): H 8.400 8.400 8.302 0.098 RESID 54 (K): N 123.300 123.300 125.871 -2.571 RESID 54 (K): HA 4.260 4.260 4.125 0.135 RESID 54 (K): CA 57.500 57.500 56.679 0.820 RESID 54 (K): CB 34.200 34.200 32.353 1.847 RESID 54 (K): H 8.530 8.530 8.919 -0.389 RESID 55 (K): N 119.400 119.400 125.267 -5.867 RESID 55 (K): HA 4.110 4.110 4.007 0.103 RESID 55 (K): CA 56.500 56.500 57.074 -0.574 RESID 55 (K): CB 33.300 33.300 33.160 0.140 RESID 55 (K): H 8.440 8.440 8.272 0.168 RESID 56 (A): N 126.700 126.700 127.207 -0.507 RESID 56 (A): HA 3.930 3.930 4.063 -0.133 RESID 56 (A): CA 52.900 52.900 53.649 -0.749 RESID 56 (A): CB 18.100 18.100 18.242 -0.142 RESID 56 (A): H 8.930 8.930 8.531 0.399 RESID 57 (G): N 109.300 109.300 111.539 -2.239 RESID 57 (G): CA 45.100 45.100 44.786 0.314 RESID 57 (G): H 8.460 8.460 8.437 0.023 RESID 58 (T): N 117.200 117.200 119.757 -2.557 RESID 58 (T): HA 4.260 4.260 4.519 -0.259 RESID 58 (T): CA 63.300 63.300 62.885 0.416 RESID 58 (T): CB 69.600 69.600 69.203 0.397 RESID 58 (T): H 7.660 7.660 7.776 -0.116 RESID 59 (V): N 130.400 130.400 126.883 3.517 RESID 59 (V): HA 3.900 3.900 4.276 -0.376 RESID 59 (V): CA 64.400 64.400 62.001 2.399 RESID 59 (V): CB 31.900 31.900 32.202 -0.302 RESID 59 (V): H 9.190 9.190 8.777 0.413 RESID 60 (C): N 121.800 121.800 127.461 -5.661 RESID 60 (C): HA 5.050 5.050 4.650 0.400 RESID 60 (C): CA 54.400 54.400 58.777 -4.377 RESID 60 (C): CB 43.000 43.000 27.775 15.225 RESID 60 (C): H 9.130 9.130 8.363 0.767 RESID 61 (R): N 124.100 124.100 118.307 5.793 RESID 61 (R): HA 4.360 4.360 4.700 -0.340 RESID 61 (R): H 7.580 7.580 7.400 0.180 RESID 62 (I): N 126.200 126.200 116.031 10.169 RESID 62 (I): HA 4.090 4.090 4.617 -0.527 RESID 62 (I): CA 60.300 60.300 61.320 -1.020 RESID 62 (I): CB 38.700 38.700 40.779 -2.079 RESID 62 (I): H 8.490 8.490 8.436 0.054 RESID 63 (A): N 129.400 129.400 132.929 -3.529 RESID 63 (A): HA 4.310 4.310 4.413 -0.103 RESID 63 (A): CA 51.900 51.900 54.559 -2.659 RESID 63 (A): CB 20.600 20.600 19.003 1.597 RESID 63 (A): H 8.100 8.100 8.696 -0.596 RESID 64 (R): N 120.500 120.500 118.572 1.928 RESID 64 (R): HA 4.290 4.290 4.416 -0.126 RESID 64 (R): CA 56.200 56.200 56.123 0.077 RESID 64 (R): CB 30.500 30.500 30.963 -0.463 RESID 64 (R): H 8.140 8.140 8.649 -0.509 RESID 65 (G): N 110.500 110.500 109.746 0.754 RESID 65 (G): CA 45.100 45.100 44.991 0.109 RESID 65 (G): H 8.040 8.040 7.892 0.148 RESID 66 (D): N 120.700 120.700 119.242 1.458 RESID 66 (D): HA 4.610 4.610 4.574 0.036 RESID 66 (D): CA 53.300 53.300 54.010 -0.710 RESID 66 (D): CB 37.600 37.600 40.923 -3.323 RESID 66 (D): H 8.380 8.380 7.019 1.361 RESID 67 (W): N 120.100 120.100 122.368 -2.268 RESID 67 (W): HA 4.760 4.760 5.123 -0.363 RESID 67 (W): CA 57.200 57.200 58.067 -0.867 RESID 67 (W): CB 29.100 29.100 29.606 -0.506 RESID 67 (W): H 7.950 7.950 7.566 0.384 RESID 68 (N): N 118.400 118.400 117.217 1.183 RESID 68 (N): HA 4.790 4.790 4.976 -0.186 RESID 68 (N): CA 52.800 52.800 53.615 -0.816 RESID 68 (N): CB 39.300 39.300 40.766 -1.466 RESID 68 (N): H 8.180 8.180 8.816 -0.636 RESID 69 (D): N 118.500 118.500 118.327 0.173 RESID 69 (D): HA 4.620 4.620 4.518 0.102 RESID 69 (D): CA 53.200 53.200 56.363 -3.163 RESID 69 (D): CB 38.000 38.000 41.346 -3.346 RESID 69 (D): H 8.130 8.130 8.413 -0.283 RESID 70 (D): N 120.500 120.500 120.714 -0.214 RESID 70 (D): HA 5.100 5.100 5.290 -0.190 RESID 70 (D): CA 52.500 52.500 52.808 -0.308 RESID 70 (D): CB 42.600 42.600 42.847 -0.247 RESID 70 (D): H 8.140 8.140 8.078 0.062 RESID 71 (Y): N 118.900 118.900 123.842 -4.942 RESID 71 (Y): HA 5.210 5.210 5.297 -0.087 RESID 71 (Y): CA 56.300 56.300 56.770 -0.470 RESID 71 (Y): CB 42.200 42.200 42.664 -0.464 RESID 71 (Y): H 8.450 8.450 8.398 0.052 RESID 72 (C): N 119.800 119.800 122.676 -2.876 RESID 72 (C): HA 4.900 4.900 4.502 0.398 RESID 72 (C): CA 53.400 53.400 59.403 -6.003 RESID 72 (C): CB 37.200 37.200 29.106 8.094 RESID 72 (C): H 9.330 9.330 8.877 0.453 RESID 73 (T): N 112.700 112.700 115.339 -2.639 RESID 73 (T): HA 4.440 4.440 4.428 0.012 RESID 73 (T): CA 62.300 62.300 60.301 1.999 RESID 73 (T): CB 71.300 71.300 68.650 2.650 RESID 73 (T): H 9.980 9.980 8.795 1.185 RESID 74 (G): N 111.500 111.500 110.661 0.839 RESID 74 (G): CA 45.300 45.300 46.681 -1.381 RESID 74 (G): H 8.530 8.530 7.647 0.883 RESID 75 (K): N 115.800 115.800 116.700 -0.900 RESID 75 (K): HA 4.090 4.090 4.562 -0.472 RESID 75 (K): CA 55.100 55.100 55.907 -0.807 RESID 75 (K): CB 34.200 34.200 34.145 0.055 RESID 75 (K): H 7.880 7.880 7.694 0.186 RESID 76 (S): N 111.000 111.000 111.924 -0.924 RESID 76 (S): HA 4.200 4.200 3.883 0.317 RESID 76 (S): CA 61.300 61.300 56.262 5.038 RESID 76 (S): CB 64.300 64.300 65.689 -1.389 RESID 76 (S): H 6.510 6.510 7.069 -0.559 RESID 77 (S): N 117.300 117.300 115.719 1.581 RESID 77 (S): HA 4.210 4.210 4.245 -0.035 RESID 77 (S): CA 59.800 59.800 59.214 0.586 RESID 77 (S): CB 64.400 64.400 63.557 0.843 RESID 77 (S): H 9.070 9.070 8.405 0.665 RESID 78 (D): N 122.100 122.100 122.253 -0.153 RESID 78 (D): HA 4.950 4.950 4.685 0.265 RESID 78 (D): CA 52.400 52.400 53.866 -1.466 RESID 78 (D): CB 40.800 40.800 43.475 -2.675 RESID 78 (D): H 8.340 8.340 7.601 0.739 RESID 79 (C): N 122.300 122.300 121.420 0.880 RESID 79 (C): HA 5.320 5.320 4.801 0.519 RESID 79 (C): CA 52.000 52.000 55.787 -3.787 RESID 79 (C): CB 39.300 39.300 28.155 11.145 RESID 79 (C): H 9.010 9.010 8.648 0.362 RESID 80 (P): HA 4.420 4.420 4.584 -0.164 RESID 80 (P): CA 63.500 63.500 63.129 0.371 RESID 80 (P): CB 32.400 32.400 32.255 0.145 RESID 81 (W): N 120.500 120.500 121.080 -0.580 RESID 81 (W): HA 4.550 4.550 4.684 -0.134 RESID 81 (W): CA 56.400 56.400 54.039 2.361 RESID 81 (W): CB 29.500 29.500 28.437 1.063 RESID 81 (W): H 8.400 8.400 8.434 -0.034 RESID 82 (N): N 120.400 120.400 115.967 4.433 RESID 82 (N): HA 4.750 4.750 4.429 0.321 RESID 82 (N): CA 53.100 53.100 53.907 -0.807 RESID 82 (N): CB 39.000 39.000 36.660 2.340 RESID 82 (N): H 8.040 8.040 8.439 -0.399 N HA C CA CB H RESID 3 (P): ----- -0.327 ----- 0.692 0.776 ----- RESID 4 (V): 7.350 -0.260 ----- 3.876 -2.169 0.148 RESID 5 (C): 8.699 0.572 ----- -6.423 ----- 1.031 RESID 6 (G): 4.236 ----- ----- ----- ----- 1.320 RESID 7 (N): 2.171 -0.166 ----- ----- ----- 0.261 RESID 8 (K): -1.108 -0.476 ----- -1.368 2.344 0.589 RESID 9 (I): 1.601 0.029 ----- 0.355 ----- -0.118 RESID 10 (L): 7.544 0.138 ----- 1.181 ----- 0.523 RESID 11 (E): 13.080 0.762 ----- ----- 0.068 0.610 RESID 12 (Q): 2.388 0.064 ----- -0.478 1.902 -0.455 RESID 13 (G): 8.128 ----- ----- ----- ----- 0.744 RESID 14 (E): -2.289 0.282 ----- ----- -0.711 -0.548 RESID 15 (D): 3.949 0.274 ----- ----- ----- 0.739 RESID 16 (C): -2.315 -0.179 ----- -4.424 ----- -0.032 RESID 17 (D): -7.825 -0.408 ----- 3.147 ----- -0.020 RESID 18 (C): -0.220 0.542 ----- -4.452 16.930 0.551 RESID 19 (G): -3.932 ----- ----- ----- ----- -0.594 RESID 20 (S): 3.055 -0.072 ----- ----- -2.037 1.152 RESID 21 (P): ----- -0.086 ----- -2.556 ----- ----- RESID 22 (A): -0.732 -0.145 ----- 0.501 -0.456 0.024 RESID 23 (N): -2.684 0.008 ----- 0.203 0.710 -0.170 RESID 24 (C): -1.249 0.398 ----- ----- 17.105 -0.102 RESID 25 (Q): 2.004 0.412 ----- -0.586 2.633 0.825 RESID 26 (D): -1.320 0.039 ----- ----- -0.044 -0.770 RESID 27 (R): 1.822 0.224 ----- -1.252 -0.500 0.458 RESID 28 (C): 0.513 0.066 ----- -4.224 ----- -0.061 RESID 29 (C): -2.466 0.111 ----- ----- ----- -0.356 RESID 30 (N): 2.718 -0.320 ----- ----- -3.646 0.947 RESID 31 (A): -0.614 0.089 ----- 0.118 0.952 -0.265 RESID 32 (A): -5.456 0.122 ----- -0.568 0.361 -0.035 RESID 33 (T): -7.022 0.166 ----- -1.152 0.852 -0.014 RESID 34 (C): -3.541 -0.145 ----- ----- ----- 0.935 RESID 35 (K): -2.067 0.156 ----- 0.178 ----- -0.338 RESID 36 (L): -6.155 ----- ----- ----- ----- 0.032 RESID 37 (T): -3.215 -0.118 ----- -0.805 ----- 0.084 RESID 38 (P): ----- 0.156 ----- 0.422 ----- ----- RESID 39 (G): 0.246 ----- ----- 0.069 ----- 0.019 RESID 40 (S): 2.221 -0.525 ----- 1.315 -0.668 0.065 RESID 41 (Q): -4.209 -0.294 ----- 0.144 0.779 0.420 RESID 42 (C): 0.198 0.348 ----- -4.178 ----- 0.199 RESID 43 (N): -4.563 0.563 ----- -1.939 ----- 0.372 RESID 44 (Y): 3.393 0.447 ----- -2.079 2.051 0.580 RESID 45 (G): 1.546 ----- ----- -0.450 ----- -0.161 RESID 46 (E): 0.621 0.182 ----- -0.306 -0.576 0.721 RESID 47 (C): -4.735 0.467 ----- -3.114 15.254 1.021 RESID 48 (C): 2.238 0.940 ----- -6.579 18.301 0.245 RESID 49 (D): 2.192 0.266 ----- -1.014 -0.019 1.612 RESID 50 (Q): 5.983 -0.020 ----- -0.353 0.405 0.580 RESID 51 (C): -6.008 0.557 ----- ----- 18.321 0.065 RESID 52 (R): 3.608 0.295 ----- 0.648 -1.366 0.775 RESID 53 (F): -0.944 0.425 ----- -1.438 -0.851 0.098 RESID 54 (K): -2.571 0.135 ----- 0.820 1.847 -0.389 RESID 55 (K): -5.867 0.103 ----- -0.574 0.140 0.168 RESID 56 (A): -0.507 -0.133 ----- -0.749 -0.142 0.399 RESID 57 (G): -2.239 ----- ----- 0.314 ----- 0.023 RESID 58 (T): -2.557 -0.259 ----- 0.416 0.397 -0.116 RESID 59 (V): 3.517 -0.376 ----- 2.399 -0.302 0.413 RESID 60 (C): -5.661 0.400 ----- -4.377 15.225 0.767 RESID 61 (R): 5.793 -0.340 ----- ----- ----- 0.180 RESID 62 (I): 10.169 -0.527 ----- -1.020 -2.079 0.054 RESID 63 (A): -3.529 -0.103 ----- -2.659 1.597 -0.596 RESID 64 (R): 1.928 -0.126 ----- 0.077 -0.463 -0.509 RESID 65 (G): 0.754 ----- ----- 0.109 ----- 0.148 RESID 66 (D): 1.458 0.036 ----- -0.710 -3.323 1.361 RESID 67 (W): -2.268 -0.363 ----- -0.867 -0.506 0.384 RESID 68 (N): 1.183 -0.186 ----- -0.816 -1.466 -0.636 RESID 69 (D): 0.173 0.102 ----- -3.163 -3.346 -0.283 RESID 70 (D): -0.214 -0.190 ----- -0.308 -0.247 0.062 RESID 71 (Y): -4.942 -0.087 ----- -0.470 -0.464 0.052 RESID 72 (C): -2.876 0.398 ----- -6.003 8.094 0.453 RESID 73 (T): -2.639 0.012 ----- 1.999 2.650 1.185 RESID 74 (G): 0.839 ----- ----- -1.381 ----- 0.883 RESID 75 (K): -0.900 -0.472 ----- -0.807 0.055 0.186 RESID 76 (S): -0.924 0.317 ----- 5.038 -1.389 -0.559 RESID 77 (S): 1.581 -0.035 ----- 0.586 0.843 0.665 RESID 78 (D): -0.153 0.265 ----- -1.466 -2.675 0.739 RESID 79 (C): 0.880 0.519 ----- -3.787 11.145 0.362 RESID 80 (P): ----- -0.164 ----- 0.371 0.145 ----- RESID 81 (W): -0.580 -0.134 ----- 2.361 1.063 -0.034 RESID 82 (N): 4.433 0.321 ----- -0.807 2.340 -0.399 DATA CS_STAT_INFO N RMS: 4.049 ppm Count: 76 Average Difference: -0.146 +/- 4.073 ppm DATA CS_STAT_INFO HA RMS: 0.363 ppm Count: 88 Average Difference: -0.108 +/- 0.349 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.386 ppm Count: 65 Average Difference: 0.851 +/- 2.246 ppm DATA CS_STAT_INFO CB RMS: 6.106 ppm Count: 54 Average Difference: -2.145 +/- 5.771 ppm DATA CS_STAT_INFO HN RMS: 0.577 ppm Count: 76 Average Difference: -0.246 +/- 0.525 ppm ############################################################################ For conformer 38: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.820 4.820 4.619 0.201 RESID 2 (P): CA 61.900 61.900 64.699 -2.799 RESID 3 (P): HA 4.110 4.110 4.469 -0.359 RESID 3 (P): CA 63.200 63.200 62.900 0.300 RESID 3 (P): CB 30.800 30.800 30.090 0.710 RESID 4 (V): N 121.900 121.900 118.347 3.553 RESID 4 (V): HA 4.180 4.180 4.220 -0.040 RESID 4 (V): CA 62.700 62.700 60.079 2.621 RESID 4 (V): CB 31.800 31.800 35.954 -4.154 RESID 4 (V): H 8.200 8.200 8.160 0.040 RESID 5 (C): N 133.000 133.000 125.652 7.348 RESID 5 (C): HA 5.000 5.000 4.743 0.257 RESID 5 (C): CA 53.100 53.100 59.209 -6.109 RESID 5 (C): H 9.470 9.470 8.662 0.808 RESID 6 (G): N 121.200 121.200 117.595 3.605 RESID 6 (G): H 9.580 9.580 8.749 0.831 RESID 7 (N): N 120.500 120.500 118.782 1.718 RESID 7 (N): HA 4.730 4.730 4.873 -0.143 RESID 7 (N): H 8.270 8.270 8.048 0.222 RESID 8 (K): N 113.600 113.600 115.780 -2.180 RESID 8 (K): HA 3.380 3.380 3.939 -0.559 RESID 8 (K): CA 56.800 56.800 57.967 -1.167 RESID 8 (K): CB 33.000 33.000 30.765 2.235 RESID 8 (K): H 8.800 8.800 8.273 0.527 RESID 9 (I): N 119.200 119.200 118.179 1.021 RESID 9 (I): HA 4.240 4.240 4.173 0.067 RESID 9 (I): CA 59.700 59.700 59.558 0.142 RESID 9 (I): H 7.500 7.500 7.637 -0.137 RESID 10 (L): N 135.300 135.300 128.455 6.845 RESID 10 (L): HA 4.510 4.510 4.269 0.241 RESID 10 (L): CA 55.700 55.700 54.486 1.214 RESID 10 (L): H 9.270 9.270 8.792 0.478 RESID 11 (E): N 131.700 131.700 119.188 12.512 RESID 11 (E): HA 4.610 4.610 3.779 0.831 RESID 11 (E): CB 29.100 29.100 28.959 0.141 RESID 11 (E): H 9.070 9.070 8.436 0.634 RESID 12 (Q): N 120.500 120.500 120.663 -0.163 RESID 12 (Q): HA 4.060 4.060 3.960 0.100 RESID 12 (Q): CA 57.800 57.800 57.848 -0.048 RESID 12 (Q): CB 29.700 29.700 27.906 1.794 RESID 12 (Q): H 8.420 8.420 8.840 -0.420 RESID 13 (G): N 113.400 113.400 107.202 6.198 RESID 13 (G): H 8.840 8.840 8.161 0.679 RESID 14 (E): N 119.900 119.900 122.560 -2.660 RESID 14 (E): HA 4.640 4.640 4.434 0.206 RESID 14 (E): CB 29.800 29.800 30.886 -1.086 RESID 14 (E): H 8.180 8.180 8.367 -0.187 RESID 15 (D): N 119.300 119.300 116.303 2.997 RESID 15 (D): HA 4.790 4.790 4.423 0.367 RESID 15 (D): H 8.790 8.790 8.191 0.599 RESID 16 (C): N 114.200 114.200 114.661 -0.461 RESID 16 (C): HA 4.400 4.400 4.520 -0.120 RESID 16 (C): CA 53.900 53.900 58.776 -4.876 RESID 16 (C): H 7.780 7.780 8.063 -0.283 RESID 17 (D): N 116.500 116.500 121.713 -5.213 RESID 17 (D): HA 4.610 4.610 4.801 -0.191 RESID 17 (D): CA 55.300 55.300 53.386 1.914 RESID 17 (D): H 8.240 8.240 8.399 -0.159 RESID 18 (C): N 121.400 121.400 120.087 1.313 RESID 18 (C): HA 5.180 5.180 4.827 0.353 RESID 18 (C): CA 54.500 54.500 58.205 -3.705 RESID 18 (C): CB 47.900 47.900 30.520 17.381 RESID 18 (C): H 9.110 9.110 8.655 0.456 RESID 19 (G): N 109.200 109.200 112.431 -3.231 RESID 19 (G): H 8.350 8.350 8.868 -0.518 RESID 20 (S): N 117.000 117.000 113.640 3.360 RESID 20 (S): HA 4.790 4.790 4.870 -0.080 RESID 20 (S): CB 62.800 62.800 65.109 -2.309 RESID 20 (S): H 8.630 8.630 7.493 1.137 RESID 21 (P): HA 4.120 4.120 4.179 -0.059 RESID 21 (P): CA 63.100 63.100 65.390 -2.290 RESID 22 (A): N 116.400 116.400 116.830 -0.430 RESID 22 (A): HA 4.190 4.190 4.371 -0.181 RESID 22 (A): CA 54.100 54.100 53.536 0.564 RESID 22 (A): CB 18.700 18.700 19.445 -0.745 RESID 22 (A): H 8.020 8.020 7.905 0.115 RESID 23 (N): N 113.600 113.600 116.350 -2.750 RESID 23 (N): HA 4.880 4.880 4.832 0.048 RESID 23 (N): CA 53.000 53.000 52.715 0.284 RESID 23 (N): CB 40.500 40.500 39.820 0.680 RESID 23 (N): H 7.620 7.620 8.071 -0.451 RESID 24 (C): N 121.000 121.000 122.584 -1.584 RESID 24 (C): HA 4.770 4.770 4.315 0.455 RESID 24 (C): CB 42.600 42.600 25.160 17.440 RESID 24 (C): H 7.790 7.790 8.150 -0.360 RESID 25 (Q): N 129.500 129.500 127.780 1.720 RESID 25 (Q): HA 4.610 4.610 4.271 0.339 RESID 25 (Q): CA 55.400 55.400 55.792 -0.392 RESID 25 (Q): CB 29.700 29.700 27.281 2.419 RESID 25 (Q): H 9.270 9.270 8.413 0.857 RESID 26 (D): N 119.600 119.600 121.889 -2.289 RESID 26 (D): HA 4.890 4.890 4.877 0.013 RESID 26 (D): CB 42.700 42.700 42.724 -0.024 RESID 26 (D): H 7.670 7.670 8.131 -0.461 RESID 27 (R): N 125.100 125.100 120.464 4.636 RESID 27 (R): HA 4.230 4.230 4.125 0.105 RESID 27 (R): CA 57.600 57.600 58.367 -0.767 RESID 27 (R): CB 29.700 29.700 29.714 -0.014 RESID 27 (R): H 9.050 9.050 8.532 0.518 RESID 28 (C): N 115.300 115.300 113.814 1.486 RESID 28 (C): HA 4.740 4.740 4.678 0.062 RESID 28 (C): CA 52.600 52.600 58.537 -5.937 RESID 28 (C): H 7.880 7.880 7.789 0.091 RESID 29 (C): N 118.400 118.400 119.700 -1.300 RESID 29 (C): HA 4.790 4.790 4.664 0.126 RESID 29 (C): H 7.650 7.650 7.959 -0.309 RESID 30 (N): N 127.300 127.300 122.515 4.785 RESID 30 (N): HA 4.690 4.690 4.986 -0.296 RESID 30 (N): CB 37.600 37.600 41.673 -4.073 RESID 30 (N): H 9.040 9.040 8.074 0.966 RESID 31 (A): N 128.800 128.800 130.634 -1.834 RESID 31 (A): HA 4.310 4.310 4.450 -0.140 RESID 31 (A): CA 54.200 54.200 54.815 -0.614 RESID 31 (A): CB 19.700 19.700 18.815 0.885 RESID 31 (A): H 8.510 8.510 8.633 -0.123 RESID 32 (A): N 113.300 113.300 118.942 -5.642 RESID 32 (A): HA 4.220 4.220 4.001 0.219 RESID 32 (A): CA 53.700 53.700 54.173 -0.473 RESID 32 (A): CB 19.300 19.300 18.665 0.635 RESID 32 (A): H 8.150 8.150 8.272 -0.122 RESID 33 (T): N 104.100 104.100 110.941 -6.841 RESID 33 (T): HA 4.540 4.540 4.372 0.168 RESID 33 (T): CA 60.500 60.500 61.891 -1.391 RESID 33 (T): CB 70.900 70.900 70.233 0.667 RESID 33 (T): H 7.420 7.420 7.318 0.102 RESID 34 (C): N 115.600 115.600 119.932 -4.332 RESID 34 (C): HA 3.960 3.960 4.322 -0.362 RESID 34 (C): H 8.990 8.990 8.253 0.737 RESID 35 (K): N 115.000 115.000 115.858 -0.858 RESID 35 (K): HA 4.850 4.850 4.558 0.292 RESID 35 (K): CA 55.100 55.100 53.970 1.130 RESID 35 (K): H 7.310 7.310 7.662 -0.352 RESID 36 (L): N 119.000 119.000 122.117 -3.117 RESID 36 (L): H 8.630 8.630 8.760 -0.130 RESID 37 (T): N 113.100 113.100 118.384 -5.284 RESID 37 (T): HA 4.250 4.250 4.409 -0.159 RESID 37 (T): CA 59.700 59.700 60.715 -1.015 RESID 37 (T): H 8.120 8.120 8.806 -0.686 RESID 38 (P): HA 4.380 4.380 4.230 0.150 RESID 38 (P): CA 64.700 64.700 64.070 0.630 RESID 39 (G): N 113.100 113.100 112.399 0.701 RESID 39 (G): CA 45.100 45.100 44.841 0.259 RESID 39 (G): H 8.820 8.820 8.533 0.287 RESID 40 (S): N 117.600 117.600 114.260 3.340 RESID 40 (S): HA 4.520 4.520 4.975 -0.455 RESID 40 (S): CA 59.000 59.000 57.635 1.365 RESID 40 (S): CB 63.700 63.700 66.134 -2.434 RESID 40 (S): H 8.200 8.200 7.747 0.453 RESID 41 (Q): N 120.700 120.700 121.027 -0.327 RESID 41 (Q): HA 4.070 4.070 4.201 -0.131 RESID 41 (Q): CA 55.100 55.100 56.402 -1.302 RESID 41 (Q): CB 30.100 30.100 31.674 -1.575 RESID 41 (Q): H 9.150 9.150 8.794 0.356 RESID 42 (C): N 113.300 113.300 115.571 -2.271 RESID 42 (C): HA 4.530 4.530 4.438 0.092 RESID 42 (C): CA 53.600 53.600 57.923 -4.323 RESID 42 (C): H 7.630 7.630 7.362 0.268 RESID 43 (N): N 115.000 115.000 118.871 -3.871 RESID 43 (N): HA 4.880 4.880 4.797 0.083 RESID 43 (N): CA 53.000 53.000 53.818 -0.818 RESID 43 (N): H 8.840 8.840 8.487 0.353 RESID 44 (Y): N 117.400 117.400 119.399 -1.999 RESID 44 (Y): HA 4.920 4.920 4.783 0.137 RESID 44 (Y): CA 56.100 56.100 57.695 -1.595 RESID 44 (Y): CB 41.000 41.000 39.699 1.301 RESID 44 (Y): H 7.780 7.780 7.540 0.240 RESID 45 (G): N 109.700 109.700 113.314 -3.614 RESID 45 (G): CA 44.300 44.300 44.564 -0.264 RESID 45 (G): H 8.130 8.130 7.691 0.439 RESID 46 (E): N 120.800 120.800 119.870 0.930 RESID 46 (E): HA 4.300 4.300 4.053 0.247 RESID 46 (E): CA 58.500 58.500 59.467 -0.967 RESID 46 (E): CB 29.300 29.300 29.803 -0.503 RESID 46 (E): H 9.240 9.240 8.540 0.700 RESID 47 (C): N 112.400 112.400 118.026 -5.626 RESID 47 (C): HA 4.860 4.860 4.312 0.548 RESID 47 (C): CA 57.100 57.100 60.338 -3.238 RESID 47 (C): CB 41.200 41.200 26.161 15.039 RESID 47 (C): H 8.540 8.540 7.496 1.044 RESID 48 (C): N 123.200 123.200 119.507 3.693 RESID 48 (C): HA 5.170 5.170 4.508 0.662 RESID 48 (C): CA 54.700 54.700 60.209 -5.509 RESID 48 (C): CB 45.700 45.700 26.649 19.051 RESID 48 (C): H 7.850 7.850 7.591 0.259 RESID 49 (D): N 127.700 127.700 121.727 5.973 RESID 49 (D): HA 4.930 4.930 4.602 0.328 RESID 49 (D): CA 53.500 53.500 54.582 -1.082 RESID 49 (D): CB 42.400 42.400 42.649 -0.249 RESID 49 (D): H 9.700 9.700 8.138 1.562 RESID 50 (Q): N 126.800 126.800 124.503 2.297 RESID 50 (Q): HA 3.950 3.950 3.946 0.004 RESID 50 (Q): CA 56.800 56.800 56.997 -0.197 RESID 50 (Q): CB 26.500 26.500 27.406 -0.906 RESID 50 (Q): H 9.500 9.500 8.924 0.576 RESID 51 (C): N 105.800 105.800 112.075 -6.275 RESID 51 (C): HA 4.640 4.640 4.278 0.362 RESID 51 (C): CB 43.200 43.200 25.315 17.885 RESID 51 (C): H 8.660 8.660 8.453 0.207 RESID 52 (R): N 121.000 121.000 118.531 2.469 RESID 52 (R): HA 4.680 4.680 4.540 0.140 RESID 52 (R): CA 55.300 55.300 54.075 1.225 RESID 52 (R): CB 33.100 33.100 33.936 -0.836 RESID 52 (R): H 7.980 7.980 7.321 0.659 RESID 53 (F): N 120.300 120.300 121.807 -1.507 RESID 53 (F): HA 5.040 5.040 4.483 0.557 RESID 53 (F): CA 56.100 56.100 57.217 -1.117 RESID 53 (F): CB 38.200 38.200 39.164 -0.964 RESID 53 (F): H 8.400 8.400 8.468 -0.068 RESID 54 (K): N 123.300 123.300 125.448 -2.148 RESID 54 (K): HA 4.260 4.260 4.118 0.142 RESID 54 (K): CA 57.500 57.500 56.559 0.941 RESID 54 (K): CB 34.200 34.200 31.932 2.268 RESID 54 (K): H 8.530 8.530 8.584 -0.054 RESID 55 (K): N 119.400 119.400 124.498 -5.098 RESID 55 (K): HA 4.110 4.110 3.998 0.112 RESID 55 (K): CA 56.500 56.500 56.827 -0.327 RESID 55 (K): CB 33.300 33.300 33.254 0.046 RESID 55 (K): H 8.440 8.440 8.017 0.423 RESID 56 (A): N 126.700 126.700 129.088 -2.388 RESID 56 (A): HA 3.930 3.930 4.019 -0.089 RESID 56 (A): CA 52.900 52.900 53.611 -0.711 RESID 56 (A): CB 18.100 18.100 18.513 -0.413 RESID 56 (A): H 8.930 8.930 8.726 0.204 RESID 57 (G): N 109.300 109.300 112.029 -2.729 RESID 57 (G): CA 45.100 45.100 44.845 0.255 RESID 57 (G): H 8.460 8.460 8.490 -0.030 RESID 58 (T): N 117.200 117.200 119.990 -2.790 RESID 58 (T): HA 4.260 4.260 4.409 -0.149 RESID 58 (T): CA 63.300 63.300 63.428 -0.129 RESID 58 (T): CB 69.600 69.600 69.327 0.273 RESID 58 (T): H 7.660 7.660 7.750 -0.090 RESID 59 (V): N 130.400 130.400 127.510 2.890 RESID 59 (V): HA 3.900 3.900 3.728 0.172 RESID 59 (V): CA 64.400 64.400 63.219 1.181 RESID 59 (V): CB 31.900 31.900 32.278 -0.378 RESID 59 (V): H 9.190 9.190 8.553 0.637 RESID 60 (C): N 121.800 121.800 126.064 -4.264 RESID 60 (C): HA 5.050 5.050 4.652 0.398 RESID 60 (C): CA 54.400 54.400 57.919 -3.518 RESID 60 (C): CB 43.000 43.000 27.299 15.701 RESID 60 (C): H 9.130 9.130 8.296 0.834 RESID 61 (R): N 124.100 124.100 119.791 4.309 RESID 61 (R): HA 4.360 4.360 4.642 -0.282 RESID 61 (R): H 7.580 7.580 7.371 0.209 RESID 62 (I): N 126.200 126.200 116.419 9.781 RESID 62 (I): HA 4.090 4.090 4.489 -0.400 RESID 62 (I): CA 60.300 60.300 60.087 0.213 RESID 62 (I): CB 38.700 38.700 39.923 -1.223 RESID 62 (I): H 8.490 8.490 8.495 -0.005 RESID 63 (A): N 129.400 129.400 130.864 -1.464 RESID 63 (A): HA 4.310 4.310 4.232 0.078 RESID 63 (A): CA 51.900 51.900 54.587 -2.687 RESID 63 (A): CB 20.600 20.600 19.344 1.256 RESID 63 (A): H 8.100 8.100 8.699 -0.599 RESID 64 (R): N 120.500 120.500 118.684 1.816 RESID 64 (R): HA 4.290 4.290 4.485 -0.195 RESID 64 (R): CA 56.200 56.200 56.096 0.103 RESID 64 (R): CB 30.500 30.500 31.212 -0.712 RESID 64 (R): H 8.140 8.140 8.845 -0.705 RESID 65 (G): N 110.500 110.500 108.708 1.792 RESID 65 (G): CA 45.100 45.100 45.274 -0.174 RESID 65 (G): H 8.040 8.040 7.879 0.161 RESID 66 (D): N 120.700 120.700 119.946 0.754 RESID 66 (D): HA 4.610 4.610 4.617 -0.007 RESID 66 (D): CA 53.300 53.300 53.872 -0.572 RESID 66 (D): CB 37.600 37.600 40.849 -3.249 RESID 66 (D): H 8.380 8.380 6.741 1.639 RESID 67 (W): N 120.100 120.100 123.519 -3.419 RESID 67 (W): HA 4.760 4.760 5.004 -0.244 RESID 67 (W): CA 57.200 57.200 58.160 -0.960 RESID 67 (W): CB 29.100 29.100 29.316 -0.215 RESID 67 (W): H 7.950 7.950 7.975 -0.025 RESID 68 (N): N 118.400 118.400 118.744 -0.344 RESID 68 (N): HA 4.790 4.790 4.833 -0.043 RESID 68 (N): CA 52.800 52.800 53.671 -0.871 RESID 68 (N): CB 39.300 39.300 39.505 -0.205 RESID 68 (N): H 8.180 8.180 8.205 -0.025 RESID 69 (D): N 118.500 118.500 118.305 0.195 RESID 69 (D): HA 4.620 4.620 4.444 0.176 RESID 69 (D): CA 53.200 53.200 56.134 -2.934 RESID 69 (D): CB 38.000 38.000 41.160 -3.160 RESID 69 (D): H 8.130 8.130 8.328 -0.198 RESID 70 (D): N 120.500 120.500 121.832 -1.332 RESID 70 (D): HA 5.100 5.100 4.908 0.192 RESID 70 (D): CA 52.500 52.500 54.446 -1.946 RESID 70 (D): CB 42.600 42.600 41.726 0.874 RESID 70 (D): H 8.140 8.140 8.138 0.002 RESID 71 (Y): N 118.900 118.900 124.278 -5.378 RESID 71 (Y): HA 5.210 5.210 4.920 0.290 RESID 71 (Y): CA 56.300 56.300 57.331 -1.031 RESID 71 (Y): CB 42.200 42.200 42.824 -0.624 RESID 71 (Y): H 8.450 8.450 8.344 0.106 RESID 72 (C): N 119.800 119.800 121.428 -1.628 RESID 72 (C): HA 4.900 4.900 4.476 0.424 RESID 72 (C): CA 53.400 53.400 59.823 -6.423 RESID 72 (C): CB 37.200 37.200 29.360 7.840 RESID 72 (C): H 9.330 9.330 8.637 0.693 RESID 73 (T): N 112.700 112.700 113.033 -0.333 RESID 73 (T): HA 4.440 4.440 4.420 0.020 RESID 73 (T): CA 62.300 62.300 60.901 1.399 RESID 73 (T): CB 71.300 71.300 69.034 2.266 RESID 73 (T): H 9.980 9.980 8.829 1.151 RESID 74 (G): N 111.500 111.500 111.866 -0.366 RESID 74 (G): CA 45.300 45.300 46.664 -1.364 RESID 74 (G): H 8.530 8.530 7.919 0.611 RESID 75 (K): N 115.800 115.800 116.422 -0.622 RESID 75 (K): HA 4.090 4.090 4.678 -0.588 RESID 75 (K): CA 55.100 55.100 55.840 -0.740 RESID 75 (K): CB 34.200 34.200 34.797 -0.597 RESID 75 (K): H 7.880 7.880 7.472 0.408 RESID 76 (S): N 111.000 111.000 112.004 -1.004 RESID 76 (S): HA 4.200 4.200 3.609 0.591 RESID 76 (S): CA 61.300 61.300 55.798 5.502 RESID 76 (S): CB 64.300 64.300 65.627 -1.327 RESID 76 (S): H 6.510 6.510 7.005 -0.495 RESID 77 (S): N 117.300 117.300 115.245 2.055 RESID 77 (S): HA 4.210 4.210 4.360 -0.150 RESID 77 (S): CA 59.800 59.800 58.964 0.836 RESID 77 (S): CB 64.400 64.400 63.494 0.906 RESID 77 (S): H 9.070 9.070 8.320 0.750 RESID 78 (D): N 122.100 122.100 121.757 0.343 RESID 78 (D): HA 4.950 4.950 4.722 0.228 RESID 78 (D): CA 52.400 52.400 53.953 -1.553 RESID 78 (D): CB 40.800 40.800 43.874 -3.074 RESID 78 (D): H 8.340 8.340 7.677 0.663 RESID 79 (C): N 122.300 122.300 120.968 1.332 RESID 79 (C): HA 5.320 5.320 4.710 0.610 RESID 79 (C): CA 52.000 52.000 54.949 -2.949 RESID 79 (C): CB 39.300 39.300 27.913 11.387 RESID 79 (C): H 9.010 9.010 8.325 0.685 RESID 80 (P): HA 4.420 4.420 4.194 0.226 RESID 80 (P): CA 63.500 63.500 62.784 0.716 RESID 80 (P): CB 32.400 32.400 32.710 -0.310 RESID 81 (W): N 120.500 120.500 121.527 -1.027 RESID 81 (W): HA 4.550 4.550 4.289 0.261 RESID 81 (W): CA 56.400 56.400 59.241 -2.841 RESID 81 (W): CB 29.500 29.500 28.744 0.756 RESID 81 (W): H 8.400 8.400 7.539 0.861 RESID 82 (N): N 120.400 120.400 113.784 6.616 RESID 82 (N): HA 4.750 4.750 4.656 0.094 RESID 82 (N): CA 53.100 53.100 54.058 -0.958 RESID 82 (N): CB 39.000 39.000 37.243 1.757 RESID 82 (N): H 8.040 8.040 8.518 -0.478 N HA C CA CB H RESID 3 (P): ----- -0.359 ----- 0.300 0.710 ----- RESID 4 (V): 3.553 -0.040 ----- 2.621 -4.154 0.040 RESID 5 (C): 7.348 0.257 ----- -6.109 ----- 0.808 RESID 6 (G): 3.605 ----- ----- ----- ----- 0.831 RESID 7 (N): 1.718 -0.143 ----- ----- ----- 0.222 RESID 8 (K): -2.180 -0.559 ----- -1.167 2.235 0.527 RESID 9 (I): 1.021 0.067 ----- 0.142 ----- -0.137 RESID 10 (L): 6.845 0.241 ----- 1.214 ----- 0.478 RESID 11 (E): 12.512 0.831 ----- ----- 0.141 0.634 RESID 12 (Q): -0.163 0.100 ----- -0.048 1.794 -0.420 RESID 13 (G): 6.198 ----- ----- ----- ----- 0.679 RESID 14 (E): -2.660 0.206 ----- ----- -1.086 -0.187 RESID 15 (D): 2.997 0.367 ----- ----- ----- 0.599 RESID 16 (C): -0.461 -0.120 ----- -4.876 ----- -0.283 RESID 17 (D): -5.213 -0.191 ----- 1.914 ----- -0.159 RESID 18 (C): 1.313 0.353 ----- -3.705 17.381 0.456 RESID 19 (G): -3.231 ----- ----- ----- ----- -0.518 RESID 20 (S): 3.360 -0.080 ----- ----- -2.309 1.137 RESID 21 (P): ----- -0.059 ----- -2.290 ----- ----- RESID 22 (A): -0.430 -0.181 ----- 0.564 -0.745 0.115 RESID 23 (N): -2.750 0.048 ----- 0.284 0.680 -0.451 RESID 24 (C): -1.584 0.455 ----- ----- 17.440 -0.360 RESID 25 (Q): 1.720 0.339 ----- -0.392 2.419 0.857 RESID 26 (D): -2.289 0.013 ----- ----- -0.024 -0.461 RESID 27 (R): 4.636 0.105 ----- -0.767 -0.014 0.518 RESID 28 (C): 1.486 0.062 ----- -5.937 ----- 0.091 RESID 29 (C): -1.300 0.126 ----- ----- ----- -0.309 RESID 30 (N): 4.785 -0.296 ----- ----- -4.073 0.966 RESID 31 (A): -1.834 -0.140 ----- -0.614 0.885 -0.123 RESID 32 (A): -5.642 0.219 ----- -0.473 0.635 -0.122 RESID 33 (T): -6.841 0.168 ----- -1.391 0.667 0.102 RESID 34 (C): -4.332 -0.362 ----- ----- ----- 0.737 RESID 35 (K): -0.858 0.292 ----- 1.130 ----- -0.352 RESID 36 (L): -3.117 ----- ----- ----- ----- -0.130 RESID 37 (T): -5.284 -0.159 ----- -1.015 ----- -0.686 RESID 38 (P): ----- 0.150 ----- 0.630 ----- ----- RESID 39 (G): 0.701 ----- ----- 0.259 ----- 0.287 RESID 40 (S): 3.340 -0.455 ----- 1.365 -2.434 0.453 RESID 41 (Q): -0.327 -0.131 ----- -1.302 -1.575 0.356 RESID 42 (C): -2.271 0.092 ----- -4.323 ----- 0.268 RESID 43 (N): -3.871 0.083 ----- -0.818 ----- 0.353 RESID 44 (Y): -1.999 0.137 ----- -1.595 1.301 0.240 RESID 45 (G): -3.614 ----- ----- -0.264 ----- 0.439 RESID 46 (E): 0.930 0.247 ----- -0.967 -0.503 0.700 RESID 47 (C): -5.626 0.548 ----- -3.238 15.039 1.044 RESID 48 (C): 3.693 0.662 ----- -5.509 19.051 0.259 RESID 49 (D): 5.973 0.328 ----- -1.082 -0.249 1.562 RESID 50 (Q): 2.297 0.004 ----- -0.197 -0.906 0.576 RESID 51 (C): -6.275 0.362 ----- ----- 17.885 0.207 RESID 52 (R): 2.469 0.140 ----- 1.225 -0.836 0.659 RESID 53 (F): -1.507 0.557 ----- -1.117 -0.964 -0.068 RESID 54 (K): -2.148 0.142 ----- 0.941 2.268 -0.054 RESID 55 (K): -5.098 0.112 ----- -0.327 0.046 0.423 RESID 56 (A): -2.388 -0.089 ----- -0.711 -0.413 0.204 RESID 57 (G): -2.729 ----- ----- 0.255 ----- -0.030 RESID 58 (T): -2.790 -0.149 ----- -0.129 0.273 -0.090 RESID 59 (V): 2.890 0.172 ----- 1.181 -0.378 0.637 RESID 60 (C): -4.264 0.398 ----- -3.518 15.701 0.834 RESID 61 (R): 4.309 -0.282 ----- ----- ----- 0.209 RESID 62 (I): 9.781 -0.400 ----- 0.213 -1.223 -0.005 RESID 63 (A): -1.464 0.078 ----- -2.687 1.256 -0.599 RESID 64 (R): 1.816 -0.195 ----- 0.103 -0.712 -0.705 RESID 65 (G): 1.792 ----- ----- -0.174 ----- 0.161 RESID 66 (D): 0.754 -0.007 ----- -0.572 -3.249 1.639 RESID 67 (W): -3.419 -0.244 ----- -0.960 -0.215 -0.025 RESID 68 (N): -0.344 -0.043 ----- -0.871 -0.205 -0.025 RESID 69 (D): 0.195 0.176 ----- -2.934 -3.160 -0.198 RESID 70 (D): -1.332 0.192 ----- -1.946 0.874 0.002 RESID 71 (Y): -5.378 0.290 ----- -1.031 -0.624 0.106 RESID 72 (C): -1.628 0.424 ----- -6.423 7.840 0.693 RESID 73 (T): -0.333 0.020 ----- 1.399 2.266 1.151 RESID 74 (G): -0.366 ----- ----- -1.364 ----- 0.611 RESID 75 (K): -0.622 -0.588 ----- -0.740 -0.597 0.408 RESID 76 (S): -1.004 0.591 ----- 5.502 -1.327 -0.495 RESID 77 (S): 2.055 -0.150 ----- 0.836 0.906 0.750 RESID 78 (D): 0.343 0.228 ----- -1.553 -3.074 0.663 RESID 79 (C): 1.332 0.610 ----- -2.949 11.387 0.685 RESID 80 (P): ----- 0.226 ----- 0.716 -0.310 ----- RESID 81 (W): -1.027 0.261 ----- -2.841 0.756 0.861 RESID 82 (N): 6.616 0.094 ----- -0.958 1.757 -0.478 DATA CS_STAT_INFO N RMS: 3.780 ppm Count: 76 Average Difference: -0.031 +/- 3.805 ppm DATA CS_STAT_INFO HA RMS: 0.347 ppm Count: 88 Average Difference: -0.121 +/- 0.327 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.319 ppm Count: 65 Average Difference: 0.952 +/- 2.131 ppm DATA CS_STAT_INFO CB RMS: 6.200 ppm Count: 54 Average Difference: -2.004 +/- 5.922 ppm DATA CS_STAT_INFO HN RMS: 0.571 ppm Count: 76 Average Difference: -0.260 +/- 0.512 ppm ############################################################################ For conformer 39: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.820 4.820 4.561 0.259 RESID 2 (P): CA 61.900 61.900 62.627 -0.727 RESID 3 (P): HA 4.110 4.110 4.445 -0.335 RESID 3 (P): CA 63.200 63.200 62.303 0.897 RESID 3 (P): CB 30.800 30.800 31.741 -0.941 RESID 4 (V): N 121.900 121.900 123.483 -1.583 RESID 4 (V): HA 4.180 4.180 4.196 -0.016 RESID 4 (V): CA 62.700 62.700 60.461 2.239 RESID 4 (V): CB 31.800 31.800 32.947 -1.147 RESID 4 (V): H 8.200 8.200 7.748 0.452 RESID 5 (C): N 133.000 133.000 128.562 4.438 RESID 5 (C): HA 5.000 5.000 4.826 0.174 RESID 5 (C): CA 53.100 53.100 59.383 -6.283 RESID 5 (C): H 9.470 9.470 8.853 0.617 RESID 6 (G): N 121.200 121.200 117.466 3.734 RESID 6 (G): H 9.580 9.580 9.260 0.320 RESID 7 (N): N 120.500 120.500 118.580 1.920 RESID 7 (N): HA 4.730 4.730 4.803 -0.073 RESID 7 (N): H 8.270 8.270 8.017 0.253 RESID 8 (K): N 113.600 113.600 113.687 -0.087 RESID 8 (K): HA 3.380 3.380 3.874 -0.494 RESID 8 (K): CA 56.800 56.800 58.375 -1.575 RESID 8 (K): CB 33.000 33.000 30.080 2.920 RESID 8 (K): H 8.800 8.800 7.977 0.823 RESID 9 (I): N 119.200 119.200 117.620 1.580 RESID 9 (I): HA 4.240 4.240 4.439 -0.199 RESID 9 (I): CA 59.700 59.700 59.536 0.164 RESID 9 (I): H 7.500 7.500 7.522 -0.022 RESID 10 (L): N 135.300 135.300 123.862 11.438 RESID 10 (L): HA 4.510 4.510 4.587 -0.077 RESID 10 (L): CA 55.700 55.700 55.377 0.323 RESID 10 (L): H 9.270 9.270 8.799 0.471 RESID 11 (E): N 131.700 131.700 120.638 11.062 RESID 11 (E): HA 4.610 4.610 4.484 0.126 RESID 11 (E): CB 29.100 29.100 31.773 -2.673 RESID 11 (E): H 9.070 9.070 8.791 0.279 RESID 12 (Q): N 120.500 120.500 121.020 -0.520 RESID 12 (Q): HA 4.060 4.060 4.172 -0.112 RESID 12 (Q): CA 57.800 57.800 56.301 1.499 RESID 12 (Q): CB 29.700 29.700 26.925 2.775 RESID 12 (Q): H 8.420 8.420 8.072 0.348 RESID 13 (G): N 113.400 113.400 111.494 1.906 RESID 13 (G): H 8.840 8.840 8.753 0.087 RESID 14 (E): N 119.900 119.900 116.590 3.310 RESID 14 (E): HA 4.640 4.640 4.244 0.396 RESID 14 (E): CB 29.800 29.800 30.502 -0.702 RESID 14 (E): H 8.180 8.180 7.937 0.243 RESID 15 (D): N 119.300 119.300 117.455 1.845 RESID 15 (D): HA 4.790 4.790 4.503 0.287 RESID 15 (D): H 8.790 8.790 8.765 0.025 RESID 16 (C): N 114.200 114.200 116.087 -1.887 RESID 16 (C): HA 4.400 4.400 4.573 -0.173 RESID 16 (C): CA 53.900 53.900 58.255 -4.355 RESID 16 (C): H 7.780 7.780 7.943 -0.163 RESID 17 (D): N 116.500 116.500 119.184 -2.684 RESID 17 (D): HA 4.610 4.610 4.817 -0.207 RESID 17 (D): CA 55.300 55.300 52.534 2.766 RESID 17 (D): H 8.240 8.240 7.975 0.265 RESID 18 (C): N 121.400 121.400 119.620 1.780 RESID 18 (C): HA 5.180 5.180 4.631 0.549 RESID 18 (C): CA 54.500 54.500 58.274 -3.774 RESID 18 (C): CB 47.900 47.900 30.403 17.497 RESID 18 (C): H 9.110 9.110 8.476 0.634 RESID 19 (G): N 109.200 109.200 112.420 -3.220 RESID 19 (G): H 8.350 8.350 8.632 -0.282 RESID 20 (S): N 117.000 117.000 114.475 2.525 RESID 20 (S): HA 4.790 4.790 4.812 -0.022 RESID 20 (S): CB 62.800 62.800 64.545 -1.745 RESID 20 (S): H 8.630 8.630 7.684 0.946 RESID 21 (P): HA 4.120 4.120 4.246 -0.126 RESID 21 (P): CA 63.100 63.100 65.458 -2.358 RESID 22 (A): N 116.400 116.400 117.259 -0.859 RESID 22 (A): HA 4.190 4.190 4.351 -0.161 RESID 22 (A): CA 54.100 54.100 53.585 0.515 RESID 22 (A): CB 18.700 18.700 19.345 -0.645 RESID 22 (A): H 8.020 8.020 7.895 0.125 RESID 23 (N): N 113.600 113.600 116.537 -2.937 RESID 23 (N): HA 4.880 4.880 4.843 0.037 RESID 23 (N): CA 53.000 53.000 52.642 0.358 RESID 23 (N): CB 40.500 40.500 40.135 0.365 RESID 23 (N): H 7.620 7.620 8.066 -0.446 RESID 24 (C): N 121.000 121.000 121.654 -0.654 RESID 24 (C): HA 4.770 4.770 4.349 0.421 RESID 24 (C): CB 42.600 42.600 25.493 17.107 RESID 24 (C): H 7.790 7.790 8.102 -0.312 RESID 25 (Q): N 129.500 129.500 127.226 2.274 RESID 25 (Q): HA 4.610 4.610 4.303 0.307 RESID 25 (Q): CA 55.400 55.400 55.490 -0.090 RESID 25 (Q): CB 29.700 29.700 27.357 2.343 RESID 25 (Q): H 9.270 9.270 8.391 0.879 RESID 26 (D): N 119.600 119.600 121.121 -1.521 RESID 26 (D): HA 4.890 4.890 4.799 0.091 RESID 26 (D): CB 42.700 42.700 42.603 0.097 RESID 26 (D): H 7.670 7.670 7.816 -0.146 RESID 27 (R): N 125.100 125.100 123.943 1.157 RESID 27 (R): HA 4.230 4.230 4.103 0.127 RESID 27 (R): CA 57.600 57.600 58.505 -0.905 RESID 27 (R): CB 29.700 29.700 30.468 -0.768 RESID 27 (R): H 9.050 9.050 8.673 0.377 RESID 28 (C): N 115.300 115.300 115.866 -0.566 RESID 28 (C): HA 4.740 4.740 4.572 0.168 RESID 28 (C): CA 52.600 52.600 58.324 -5.724 RESID 28 (C): H 7.880 7.880 7.818 0.062 RESID 29 (C): N 118.400 118.400 117.707 0.693 RESID 29 (C): HA 4.790 4.790 4.708 0.082 RESID 29 (C): H 7.650 7.650 7.687 -0.037 RESID 30 (N): N 127.300 127.300 121.848 5.452 RESID 30 (N): HA 4.690 4.690 5.019 -0.329 RESID 30 (N): CB 37.600 37.600 41.772 -4.172 RESID 30 (N): H 9.040 9.040 8.119 0.921 RESID 31 (A): N 128.800 128.800 129.924 -1.124 RESID 31 (A): HA 4.310 4.310 4.536 -0.226 RESID 31 (A): CA 54.200 54.200 54.453 -0.253 RESID 31 (A): CB 19.700 19.700 18.815 0.885 RESID 31 (A): H 8.510 8.510 8.754 -0.244 RESID 32 (A): N 113.300 113.300 120.281 -6.981 RESID 32 (A): HA 4.220 4.220 4.084 0.136 RESID 32 (A): CA 53.700 53.700 54.517 -0.818 RESID 32 (A): CB 19.300 19.300 19.016 0.284 RESID 32 (A): H 8.150 8.150 8.275 -0.125 RESID 33 (T): N 104.100 104.100 110.362 -6.262 RESID 33 (T): HA 4.540 4.540 4.456 0.084 RESID 33 (T): CA 60.500 60.500 61.680 -1.180 RESID 33 (T): CB 70.900 70.900 70.306 0.594 RESID 33 (T): H 7.420 7.420 7.264 0.156 RESID 34 (C): N 115.600 115.600 120.906 -5.306 RESID 34 (C): HA 3.960 3.960 4.225 -0.265 RESID 34 (C): H 8.990 8.990 8.175 0.815 RESID 35 (K): N 115.000 115.000 115.726 -0.726 RESID 35 (K): HA 4.850 4.850 4.933 -0.083 RESID 35 (K): CA 55.100 55.100 54.771 0.329 RESID 35 (K): H 7.310 7.310 7.676 -0.366 RESID 36 (L): N 119.000 119.000 123.070 -4.070 RESID 36 (L): H 8.630 8.630 8.783 -0.153 RESID 37 (T): N 113.100 113.100 115.749 -2.649 RESID 37 (T): HA 4.250 4.250 4.663 -0.413 RESID 37 (T): CA 59.700 59.700 58.994 0.706 RESID 37 (T): H 8.120 8.120 8.064 0.056 RESID 38 (P): HA 4.380 4.380 4.210 0.170 RESID 38 (P): CA 64.700 64.700 64.247 0.453 RESID 39 (G): N 113.100 113.100 112.267 0.833 RESID 39 (G): CA 45.100 45.100 44.767 0.333 RESID 39 (G): H 8.820 8.820 8.515 0.305 RESID 40 (S): N 117.600 117.600 114.543 3.057 RESID 40 (S): HA 4.520 4.520 4.996 -0.476 RESID 40 (S): CA 59.000 59.000 57.590 1.410 RESID 40 (S): CB 63.700 63.700 65.877 -2.178 RESID 40 (S): H 8.200 8.200 7.679 0.521 RESID 41 (Q): N 120.700 120.700 121.062 -0.362 RESID 41 (Q): HA 4.070 4.070 4.178 -0.108 RESID 41 (Q): CA 55.100 55.100 56.248 -1.148 RESID 41 (Q): CB 30.100 30.100 31.047 -0.947 RESID 41 (Q): H 9.150 9.150 8.145 1.005 RESID 42 (C): N 113.300 113.300 119.217 -5.917 RESID 42 (C): HA 4.530 4.530 4.598 -0.068 RESID 42 (C): CA 53.600 53.600 57.847 -4.247 RESID 42 (C): H 7.630 7.630 7.110 0.520 RESID 43 (N): N 115.000 115.000 125.279 -10.279 RESID 43 (N): HA 4.880 4.880 4.702 0.178 RESID 43 (N): CA 53.000 53.000 53.489 -0.489 RESID 43 (N): H 8.840 8.840 8.922 -0.082 RESID 44 (Y): N 117.400 117.400 117.028 0.372 RESID 44 (Y): HA 4.920 4.920 4.561 0.359 RESID 44 (Y): CA 56.100 56.100 58.152 -2.052 RESID 44 (Y): CB 41.000 41.000 39.130 1.871 RESID 44 (Y): H 7.780 7.780 7.482 0.298 RESID 45 (G): N 109.700 109.700 112.300 -2.600 RESID 45 (G): CA 44.300 44.300 44.976 -0.676 RESID 45 (G): H 8.130 8.130 8.094 0.036 RESID 46 (E): N 120.800 120.800 119.880 0.920 RESID 46 (E): HA 4.300 4.300 4.071 0.229 RESID 46 (E): CA 58.500 58.500 59.388 -0.888 RESID 46 (E): CB 29.300 29.300 29.856 -0.556 RESID 46 (E): H 9.240 9.240 8.643 0.597 RESID 47 (C): N 112.400 112.400 116.857 -4.457 RESID 47 (C): HA 4.860 4.860 4.499 0.361 RESID 47 (C): CA 57.100 57.100 59.916 -2.816 RESID 47 (C): CB 41.200 41.200 26.194 15.006 RESID 47 (C): H 8.540 8.540 7.515 1.025 RESID 48 (C): N 123.200 123.200 119.325 3.875 RESID 48 (C): HA 5.170 5.170 4.556 0.614 RESID 48 (C): CA 54.700 54.700 60.086 -5.386 RESID 48 (C): CB 45.700 45.700 26.874 18.826 RESID 48 (C): H 7.850 7.850 7.516 0.334 RESID 49 (D): N 127.700 127.700 121.791 5.909 RESID 49 (D): HA 4.930 4.930 4.646 0.284 RESID 49 (D): CA 53.500 53.500 54.488 -0.988 RESID 49 (D): CB 42.400 42.400 42.999 -0.599 RESID 49 (D): H 9.700 9.700 8.243 1.456 RESID 50 (Q): N 126.800 126.800 125.639 1.161 RESID 50 (Q): HA 3.950 3.950 3.999 -0.049 RESID 50 (Q): CA 56.800 56.800 56.726 0.074 RESID 50 (Q): CB 26.500 26.500 27.300 -0.800 RESID 50 (Q): H 9.500 9.500 9.098 0.402 RESID 51 (C): N 105.800 105.800 113.583 -7.783 RESID 51 (C): HA 4.640 4.640 4.344 0.296 RESID 51 (C): CB 43.200 43.200 25.459 17.741 RESID 51 (C): H 8.660 8.660 8.562 0.099 RESID 52 (R): N 121.000 121.000 117.486 3.514 RESID 52 (R): HA 4.680 4.680 4.404 0.276 RESID 52 (R): CA 55.300 55.300 54.250 1.050 RESID 52 (R): CB 33.100 33.100 34.340 -1.240 RESID 52 (R): H 7.980 7.980 7.335 0.645 RESID 53 (F): N 120.300 120.300 120.674 -0.374 RESID 53 (F): HA 5.040 5.040 4.504 0.536 RESID 53 (F): CA 56.100 56.100 57.451 -1.351 RESID 53 (F): CB 38.200 38.200 39.008 -0.808 RESID 53 (F): H 8.400 8.400 8.315 0.085 RESID 54 (K): N 123.300 123.300 125.428 -2.128 RESID 54 (K): HA 4.260 4.260 4.146 0.114 RESID 54 (K): CA 57.500 57.500 56.594 0.906 RESID 54 (K): CB 34.200 34.200 32.317 1.883 RESID 54 (K): H 8.530 8.530 8.742 -0.212 RESID 55 (K): N 119.400 119.400 125.178 -5.778 RESID 55 (K): HA 4.110 4.110 4.022 0.088 RESID 55 (K): CA 56.500 56.500 56.991 -0.491 RESID 55 (K): CB 33.300 33.300 33.060 0.240 RESID 55 (K): H 8.440 8.440 8.244 0.196 RESID 56 (A): N 126.700 126.700 128.141 -1.441 RESID 56 (A): HA 3.930 3.930 4.103 -0.173 RESID 56 (A): CA 52.900 52.900 53.670 -0.770 RESID 56 (A): CB 18.100 18.100 18.147 -0.047 RESID 56 (A): H 8.930 8.930 8.596 0.334 RESID 57 (G): N 109.300 109.300 111.633 -2.333 RESID 57 (G): CA 45.100 45.100 44.798 0.302 RESID 57 (G): H 8.460 8.460 8.446 0.014 RESID 58 (T): N 117.200 117.200 120.148 -2.948 RESID 58 (T): HA 4.260 4.260 4.512 -0.252 RESID 58 (T): CA 63.300 63.300 62.838 0.462 RESID 58 (T): CB 69.600 69.600 69.189 0.411 RESID 58 (T): H 7.660 7.660 7.791 -0.131 RESID 59 (V): N 130.400 130.400 127.717 2.683 RESID 59 (V): HA 3.900 3.900 4.277 -0.377 RESID 59 (V): CA 64.400 64.400 61.380 3.020 RESID 59 (V): CB 31.900 31.900 31.967 -0.067 RESID 59 (V): H 9.190 9.190 8.740 0.450 RESID 60 (C): N 121.800 121.800 126.725 -4.925 RESID 60 (C): HA 5.050 5.050 4.550 0.500 RESID 60 (C): CA 54.400 54.400 58.439 -4.039 RESID 60 (C): CB 43.000 43.000 27.533 15.467 RESID 60 (C): H 9.130 9.130 8.268 0.862 RESID 61 (R): N 124.100 124.100 118.790 5.310 RESID 61 (R): HA 4.360 4.360 4.637 -0.277 RESID 61 (R): H 7.580 7.580 7.429 0.151 RESID 62 (I): N 126.200 126.200 116.085 10.115 RESID 62 (I): HA 4.090 4.090 4.631 -0.541 RESID 62 (I): CA 60.300 60.300 61.343 -1.042 RESID 62 (I): CB 38.700 38.700 41.120 -2.420 RESID 62 (I): H 8.490 8.490 8.435 0.055 RESID 63 (A): N 129.400 129.400 131.602 -2.202 RESID 63 (A): HA 4.310 4.310 4.334 -0.024 RESID 63 (A): CA 51.900 51.900 54.816 -2.916 RESID 63 (A): CB 20.600 20.600 18.869 1.730 RESID 63 (A): H 8.100 8.100 8.804 -0.704 RESID 64 (R): N 120.500 120.500 115.888 4.612 RESID 64 (R): HA 4.290 4.290 4.376 -0.086 RESID 64 (R): CA 56.200 56.200 56.195 0.005 RESID 64 (R): CB 30.500 30.500 30.545 -0.045 RESID 64 (R): H 8.140 8.140 8.055 0.085 RESID 65 (G): N 110.500 110.500 108.120 2.380 RESID 65 (G): CA 45.100 45.100 45.276 -0.176 RESID 65 (G): H 8.040 8.040 7.665 0.375 RESID 66 (D): N 120.700 120.700 117.621 3.079 RESID 66 (D): HA 4.610 4.610 4.328 0.282 RESID 66 (D): CA 53.300 53.300 54.182 -0.882 RESID 66 (D): CB 37.600 37.600 40.717 -3.117 RESID 66 (D): H 8.380 8.380 6.817 1.563 RESID 67 (W): N 120.100 120.100 122.305 -2.205 RESID 67 (W): HA 4.760 4.760 5.168 -0.408 RESID 67 (W): CA 57.200 57.200 58.120 -0.920 RESID 67 (W): CB 29.100 29.100 29.688 -0.588 RESID 67 (W): H 7.950 7.950 7.722 0.228 RESID 68 (N): N 118.400 118.400 117.349 1.051 RESID 68 (N): HA 4.790 4.790 4.964 -0.174 RESID 68 (N): CA 52.800 52.800 53.601 -0.801 RESID 68 (N): CB 39.300 39.300 40.524 -1.224 RESID 68 (N): H 8.180 8.180 8.859 -0.679 RESID 69 (D): N 118.500 118.500 118.371 0.129 RESID 69 (D): HA 4.620 4.620 4.542 0.078 RESID 69 (D): CA 53.200 53.200 56.408 -3.208 RESID 69 (D): CB 38.000 38.000 41.349 -3.349 RESID 69 (D): H 8.130 8.130 8.411 -0.281 RESID 70 (D): N 120.500 120.500 120.730 -0.230 RESID 70 (D): HA 5.100 5.100 5.278 -0.178 RESID 70 (D): CA 52.500 52.500 52.860 -0.360 RESID 70 (D): CB 42.600 42.600 42.888 -0.288 RESID 70 (D): H 8.140 8.140 8.080 0.060 RESID 71 (Y): N 118.900 118.900 123.814 -4.914 RESID 71 (Y): HA 5.210 5.210 5.241 -0.031 RESID 71 (Y): CA 56.300 56.300 56.802 -0.502 RESID 71 (Y): CB 42.200 42.200 42.657 -0.457 RESID 71 (Y): H 8.450 8.450 8.424 0.026 RESID 72 (C): N 119.800 119.800 122.336 -2.536 RESID 72 (C): HA 4.900 4.900 4.531 0.369 RESID 72 (C): CA 53.400 53.400 59.062 -5.662 RESID 72 (C): CB 37.200 37.200 29.280 7.920 RESID 72 (C): H 9.330 9.330 8.842 0.488 RESID 73 (T): N 112.700 112.700 114.842 -2.142 RESID 73 (T): HA 4.440 4.440 4.467 -0.027 RESID 73 (T): CA 62.300 62.300 61.076 1.224 RESID 73 (T): CB 71.300 71.300 69.424 1.876 RESID 73 (T): H 9.980 9.980 8.777 1.203 RESID 74 (G): N 111.500 111.500 110.741 0.759 RESID 74 (G): CA 45.300 45.300 46.641 -1.341 RESID 74 (G): H 8.530 8.530 7.849 0.681 RESID 75 (K): N 115.800 115.800 117.155 -1.355 RESID 75 (K): HA 4.090 4.090 4.601 -0.511 RESID 75 (K): CA 55.100 55.100 55.565 -0.465 RESID 75 (K): CB 34.200 34.200 34.153 0.047 RESID 75 (K): H 7.880 7.880 7.500 0.380 RESID 76 (S): N 111.000 111.000 111.861 -0.861 RESID 76 (S): HA 4.200 4.200 3.712 0.488 RESID 76 (S): CA 61.300 61.300 56.797 4.503 RESID 76 (S): CB 64.300 64.300 65.217 -0.917 RESID 76 (S): H 6.510 6.510 6.931 -0.421 RESID 77 (S): N 117.300 117.300 114.821 2.479 RESID 77 (S): HA 4.210 4.210 4.483 -0.273 RESID 77 (S): CA 59.800 59.800 58.293 1.507 RESID 77 (S): CB 64.400 64.400 63.994 0.406 RESID 77 (S): H 9.070 9.070 8.398 0.672 RESID 78 (D): N 122.100 122.100 121.785 0.315 RESID 78 (D): HA 4.950 4.950 4.667 0.283 RESID 78 (D): CA 52.400 52.400 53.978 -1.578 RESID 78 (D): CB 40.800 40.800 44.001 -3.201 RESID 78 (D): H 8.340 8.340 7.589 0.751 RESID 79 (C): N 122.300 122.300 121.711 0.589 RESID 79 (C): HA 5.320 5.320 4.814 0.506 RESID 79 (C): CA 52.000 52.000 55.677 -3.677 RESID 79 (C): CB 39.300 39.300 28.391 10.909 RESID 79 (C): H 9.010 9.010 8.683 0.327 RESID 80 (P): HA 4.420 4.420 4.567 -0.147 RESID 80 (P): CA 63.500 63.500 63.132 0.368 RESID 80 (P): CB 32.400 32.400 32.251 0.150 RESID 81 (W): N 120.500 120.500 120.991 -0.491 RESID 81 (W): HA 4.550 4.550 4.698 -0.148 RESID 81 (W): CA 56.400 56.400 53.760 2.640 RESID 81 (W): CB 29.500 29.500 28.508 0.992 RESID 81 (W): H 8.400 8.400 8.385 0.015 RESID 82 (N): N 120.400 120.400 116.537 3.863 RESID 82 (N): HA 4.750 4.750 4.416 0.334 RESID 82 (N): CA 53.100 53.100 54.001 -0.901 RESID 82 (N): CB 39.000 39.000 37.161 1.839 RESID 82 (N): H 8.040 8.040 8.375 -0.335 N HA C CA CB H RESID 3 (P): ----- -0.335 ----- 0.897 -0.941 ----- RESID 4 (V): -1.583 -0.016 ----- 2.239 -1.147 0.452 RESID 5 (C): 4.438 0.174 ----- -6.283 ----- 0.617 RESID 6 (G): 3.734 ----- ----- ----- ----- 0.320 RESID 7 (N): 1.920 -0.073 ----- ----- ----- 0.253 RESID 8 (K): -0.087 -0.494 ----- -1.575 2.920 0.823 RESID 9 (I): 1.580 -0.199 ----- 0.164 ----- -0.022 RESID 10 (L): 11.438 -0.077 ----- 0.323 ----- 0.471 RESID 11 (E): 11.062 0.126 ----- ----- -2.673 0.279 RESID 12 (Q): -0.520 -0.112 ----- 1.499 2.775 0.348 RESID 13 (G): 1.906 ----- ----- ----- ----- 0.087 RESID 14 (E): 3.310 0.396 ----- ----- -0.702 0.243 RESID 15 (D): 1.845 0.287 ----- ----- ----- 0.025 RESID 16 (C): -1.887 -0.173 ----- -4.355 ----- -0.163 RESID 17 (D): -2.684 -0.207 ----- 2.766 ----- 0.265 RESID 18 (C): 1.780 0.549 ----- -3.774 17.497 0.634 RESID 19 (G): -3.220 ----- ----- ----- ----- -0.282 RESID 20 (S): 2.525 -0.022 ----- ----- -1.745 0.946 RESID 21 (P): ----- -0.126 ----- -2.358 ----- ----- RESID 22 (A): -0.859 -0.161 ----- 0.515 -0.645 0.125 RESID 23 (N): -2.937 0.037 ----- 0.358 0.365 -0.446 RESID 24 (C): -0.654 0.421 ----- ----- 17.107 -0.312 RESID 25 (Q): 2.274 0.307 ----- -0.090 2.343 0.879 RESID 26 (D): -1.521 0.091 ----- ----- 0.097 -0.146 RESID 27 (R): 1.157 0.127 ----- -0.905 -0.768 0.377 RESID 28 (C): -0.566 0.168 ----- -5.724 ----- 0.062 RESID 29 (C): 0.693 0.082 ----- ----- ----- -0.037 RESID 30 (N): 5.452 -0.329 ----- ----- -4.172 0.921 RESID 31 (A): -1.124 -0.226 ----- -0.253 0.885 -0.244 RESID 32 (A): -6.981 0.136 ----- -0.818 0.284 -0.125 RESID 33 (T): -6.262 0.084 ----- -1.180 0.594 0.156 RESID 34 (C): -5.306 -0.265 ----- ----- ----- 0.815 RESID 35 (K): -0.726 -0.083 ----- 0.329 ----- -0.366 RESID 36 (L): -4.070 ----- ----- ----- ----- -0.153 RESID 37 (T): -2.649 -0.413 ----- 0.706 ----- 0.056 RESID 38 (P): ----- 0.170 ----- 0.453 ----- ----- RESID 39 (G): 0.833 ----- ----- 0.333 ----- 0.305 RESID 40 (S): 3.057 -0.476 ----- 1.410 -2.178 0.521 RESID 41 (Q): -0.362 -0.108 ----- -1.148 -0.947 1.005 RESID 42 (C): -5.917 -0.068 ----- -4.247 ----- 0.520 RESID 43 (N): -10.279 0.178 ----- -0.489 ----- -0.082 RESID 44 (Y): 0.372 0.359 ----- -2.052 1.871 0.298 RESID 45 (G): -2.600 ----- ----- -0.676 ----- 0.036 RESID 46 (E): 0.920 0.229 ----- -0.888 -0.556 0.597 RESID 47 (C): -4.457 0.361 ----- -2.816 15.006 1.025 RESID 48 (C): 3.875 0.614 ----- -5.386 18.826 0.334 RESID 49 (D): 5.909 0.284 ----- -0.988 -0.599 1.456 RESID 50 (Q): 1.161 -0.049 ----- 0.074 -0.800 0.402 RESID 51 (C): -7.783 0.296 ----- ----- 17.741 0.099 RESID 52 (R): 3.514 0.276 ----- 1.050 -1.240 0.645 RESID 53 (F): -0.374 0.536 ----- -1.351 -0.808 0.085 RESID 54 (K): -2.128 0.114 ----- 0.906 1.883 -0.212 RESID 55 (K): -5.778 0.088 ----- -0.491 0.240 0.196 RESID 56 (A): -1.441 -0.173 ----- -0.770 -0.047 0.334 RESID 57 (G): -2.333 ----- ----- 0.302 ----- 0.014 RESID 58 (T): -2.948 -0.252 ----- 0.462 0.411 -0.131 RESID 59 (V): 2.683 -0.377 ----- 3.020 -0.067 0.450 RESID 60 (C): -4.925 0.500 ----- -4.039 15.467 0.862 RESID 61 (R): 5.310 -0.277 ----- ----- ----- 0.151 RESID 62 (I): 10.115 -0.541 ----- -1.042 -2.420 0.055 RESID 63 (A): -2.202 -0.024 ----- -2.916 1.730 -0.704 RESID 64 (R): 4.612 -0.086 ----- 0.005 -0.045 0.085 RESID 65 (G): 2.380 ----- ----- -0.176 ----- 0.375 RESID 66 (D): 3.079 0.282 ----- -0.882 -3.117 1.563 RESID 67 (W): -2.205 -0.408 ----- -0.920 -0.588 0.228 RESID 68 (N): 1.051 -0.174 ----- -0.801 -1.224 -0.679 RESID 69 (D): 0.129 0.078 ----- -3.208 -3.349 -0.281 RESID 70 (D): -0.230 -0.178 ----- -0.360 -0.288 0.060 RESID 71 (Y): -4.914 -0.031 ----- -0.502 -0.457 0.026 RESID 72 (C): -2.536 0.369 ----- -5.662 7.920 0.488 RESID 73 (T): -2.142 -0.027 ----- 1.224 1.876 1.203 RESID 74 (G): 0.759 ----- ----- -1.341 ----- 0.681 RESID 75 (K): -1.355 -0.511 ----- -0.465 0.047 0.380 RESID 76 (S): -0.861 0.488 ----- 4.503 -0.917 -0.421 RESID 77 (S): 2.479 -0.273 ----- 1.507 0.406 0.672 RESID 78 (D): 0.315 0.283 ----- -1.578 -3.201 0.751 RESID 79 (C): 0.589 0.506 ----- -3.677 10.909 0.327 RESID 80 (P): ----- -0.147 ----- 0.368 0.150 ----- RESID 81 (W): -0.491 -0.148 ----- 2.640 0.992 0.015 RESID 82 (N): 3.863 0.334 ----- -0.901 1.839 -0.335 DATA CS_STAT_INFO N RMS: 3.909 ppm Count: 76 Average Difference: -0.003 +/- 3.935 ppm DATA CS_STAT_INFO HA RMS: 0.343 ppm Count: 88 Average Difference: -0.093 +/- 0.332 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.267 ppm Count: 65 Average Difference: 0.766 +/- 2.150 ppm DATA CS_STAT_INFO CB RMS: 6.140 ppm Count: 54 Average Difference: -1.973 +/- 5.869 ppm DATA CS_STAT_INFO HN RMS: 0.525 ppm Count: 76 Average Difference: -0.266 +/- 0.456 ppm ############################################################################ For conformer 40: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.820 4.820 4.535 0.285 RESID 2 (P): CA 61.900 61.900 64.563 -2.663 RESID 3 (P): HA 4.110 4.110 4.344 -0.234 RESID 3 (P): CA 63.200 63.200 63.343 -0.143 RESID 3 (P): CB 30.800 30.800 30.350 0.450 RESID 4 (V): N 121.900 121.900 121.392 0.508 RESID 4 (V): HA 4.180 4.180 4.274 -0.094 RESID 4 (V): CA 62.700 62.700 60.060 2.640 RESID 4 (V): CB 31.800 31.800 35.878 -4.078 RESID 4 (V): H 8.200 8.200 8.242 -0.042 RESID 5 (C): N 133.000 133.000 125.995 7.005 RESID 5 (C): HA 5.000 5.000 4.389 0.611 RESID 5 (C): CA 53.100 53.100 59.646 -6.546 RESID 5 (C): H 9.470 9.470 8.853 0.617 RESID 6 (G): N 121.200 121.200 116.457 4.743 RESID 6 (G): H 9.580 9.580 8.234 1.346 RESID 7 (N): N 120.500 120.500 117.873 2.627 RESID 7 (N): HA 4.730 4.730 4.846 -0.116 RESID 7 (N): H 8.270 8.270 8.015 0.255 RESID 8 (K): N 113.600 113.600 114.947 -1.347 RESID 8 (K): HA 3.380 3.380 4.051 -0.671 RESID 8 (K): CA 56.800 56.800 57.623 -0.823 RESID 8 (K): CB 33.000 33.000 30.731 2.269 RESID 8 (K): H 8.800 8.800 8.219 0.581 RESID 9 (I): N 119.200 119.200 118.074 1.126 RESID 9 (I): HA 4.240 4.240 4.301 -0.061 RESID 9 (I): CA 59.700 59.700 59.326 0.374 RESID 9 (I): H 7.500 7.500 7.534 -0.034 RESID 10 (L): N 135.300 135.300 124.444 10.856 RESID 10 (L): HA 4.510 4.510 4.482 0.028 RESID 10 (L): CA 55.700 55.700 53.474 2.226 RESID 10 (L): H 9.270 9.270 8.652 0.618 RESID 11 (E): N 131.700 131.700 123.000 8.700 RESID 11 (E): HA 4.610 4.610 3.923 0.687 RESID 11 (E): CB 29.100 29.100 28.898 0.202 RESID 11 (E): H 9.070 9.070 8.488 0.582 RESID 12 (Q): N 120.500 120.500 118.613 1.887 RESID 12 (Q): HA 4.060 4.060 4.044 0.016 RESID 12 (Q): CA 57.800 57.800 56.319 1.481 RESID 12 (Q): CB 29.700 29.700 27.918 1.782 RESID 12 (Q): H 8.420 8.420 8.428 -0.008 RESID 13 (G): N 113.400 113.400 105.478 7.922 RESID 13 (G): H 8.840 8.840 7.851 0.989 RESID 14 (E): N 119.900 119.900 119.750 0.150 RESID 14 (E): HA 4.640 4.640 4.424 0.216 RESID 14 (E): CB 29.800 29.800 30.567 -0.767 RESID 14 (E): H 8.180 8.180 8.576 -0.396 RESID 15 (D): N 119.300 119.300 116.030 3.270 RESID 15 (D): HA 4.790 4.790 4.270 0.520 RESID 15 (D): H 8.790 8.790 8.326 0.464 RESID 16 (C): N 114.200 114.200 116.886 -2.686 RESID 16 (C): HA 4.400 4.400 4.662 -0.262 RESID 16 (C): CA 53.900 53.900 57.844 -3.944 RESID 16 (C): H 7.780 7.780 7.717 0.063 RESID 17 (D): N 116.500 116.500 125.908 -9.408 RESID 17 (D): HA 4.610 4.610 4.869 -0.259 RESID 17 (D): CA 55.300 55.300 52.752 2.548 RESID 17 (D): H 8.240 8.240 8.403 -0.163 RESID 18 (C): N 121.400 121.400 121.540 -0.140 RESID 18 (C): HA 5.180 5.180 4.621 0.559 RESID 18 (C): CA 54.500 54.500 58.854 -4.354 RESID 18 (C): CB 47.900 47.900 31.128 16.772 RESID 18 (C): H 9.110 9.110 8.547 0.563 RESID 19 (G): N 109.200 109.200 112.776 -3.576 RESID 19 (G): H 8.350 8.350 8.901 -0.551 RESID 20 (S): N 117.000 117.000 112.244 4.756 RESID 20 (S): HA 4.790 4.790 4.807 -0.017 RESID 20 (S): CB 62.800 62.800 65.511 -2.711 RESID 20 (S): H 8.630 8.630 7.553 1.077 RESID 21 (P): HA 4.120 4.120 4.316 -0.196 RESID 21 (P): CA 63.100 63.100 64.585 -1.485 RESID 22 (A): N 116.400 116.400 120.488 -4.088 RESID 22 (A): HA 4.190 4.190 4.282 -0.092 RESID 22 (A): CA 54.100 54.100 53.563 0.537 RESID 22 (A): CB 18.700 18.700 19.039 -0.339 RESID 22 (A): H 8.020 8.020 7.999 0.021 RESID 23 (N): N 113.600 113.600 115.790 -2.190 RESID 23 (N): HA 4.880 4.880 4.835 0.045 RESID 23 (N): CA 53.000 53.000 51.958 1.042 RESID 23 (N): CB 40.500 40.500 38.207 2.293 RESID 23 (N): H 7.620 7.620 8.129 -0.509 RESID 24 (C): N 121.000 121.000 122.192 -1.192 RESID 24 (C): HA 4.770 4.770 4.385 0.385 RESID 24 (C): CB 42.600 42.600 25.500 17.100 RESID 24 (C): H 7.790 7.790 7.863 -0.073 RESID 25 (Q): N 129.500 129.500 127.566 1.934 RESID 25 (Q): HA 4.610 4.610 4.192 0.418 RESID 25 (Q): CA 55.400 55.400 55.954 -0.554 RESID 25 (Q): CB 29.700 29.700 26.970 2.730 RESID 25 (Q): H 9.270 9.270 8.531 0.739 RESID 26 (D): N 119.600 119.600 121.636 -2.036 RESID 26 (D): HA 4.890 4.890 4.846 0.044 RESID 26 (D): CB 42.700 42.700 43.111 -0.411 RESID 26 (D): H 7.670 7.670 8.452 -0.782 RESID 27 (R): N 125.100 125.100 120.279 4.821 RESID 27 (R): HA 4.230 4.230 4.127 0.103 RESID 27 (R): CA 57.600 57.600 58.203 -0.603 RESID 27 (R): CB 29.700 29.700 29.910 -0.210 RESID 27 (R): H 9.050 9.050 8.477 0.573 RESID 28 (C): N 115.300 115.300 118.337 -3.037 RESID 28 (C): HA 4.740 4.740 4.872 -0.132 RESID 28 (C): CA 52.600 52.600 58.298 -5.699 RESID 28 (C): H 7.880 7.880 7.950 -0.070 RESID 29 (C): N 118.400 118.400 119.968 -1.568 RESID 29 (C): HA 4.790 4.790 4.732 0.058 RESID 29 (C): H 7.650 7.650 7.770 -0.120 RESID 30 (N): N 127.300 127.300 121.734 5.566 RESID 30 (N): HA 4.690 4.690 5.059 -0.369 RESID 30 (N): CB 37.600 37.600 41.169 -3.569 RESID 30 (N): H 9.040 9.040 8.486 0.554 RESID 31 (A): N 128.800 128.800 127.601 1.199 RESID 31 (A): HA 4.310 4.310 4.115 0.195 RESID 31 (A): CA 54.200 54.200 54.735 -0.535 RESID 31 (A): CB 19.700 19.700 18.341 1.359 RESID 31 (A): H 8.510 8.510 8.727 -0.217 RESID 32 (A): N 113.300 113.300 119.221 -5.921 RESID 32 (A): HA 4.220 4.220 3.971 0.249 RESID 32 (A): CA 53.700 53.700 54.139 -0.439 RESID 32 (A): CB 19.300 19.300 18.621 0.679 RESID 32 (A): H 8.150 8.150 8.261 -0.111 RESID 33 (T): N 104.100 104.100 111.758 -7.658 RESID 33 (T): HA 4.540 4.540 4.402 0.138 RESID 33 (T): CA 60.500 60.500 62.483 -1.983 RESID 33 (T): CB 70.900 70.900 70.374 0.526 RESID 33 (T): H 7.420 7.420 7.468 -0.048 RESID 34 (C): N 115.600 115.600 119.307 -3.707 RESID 34 (C): HA 3.960 3.960 4.214 -0.254 RESID 34 (C): H 8.990 8.990 8.073 0.917 RESID 35 (K): N 115.000 115.000 116.036 -1.036 RESID 35 (K): HA 4.850 4.850 4.790 0.060 RESID 35 (K): CA 55.100 55.100 54.108 0.993 RESID 35 (K): H 7.310 7.310 7.758 -0.448 RESID 36 (L): N 119.000 119.000 120.671 -1.671 RESID 36 (L): H 8.630 8.630 8.609 0.021 RESID 37 (T): N 113.100 113.100 113.702 -0.602 RESID 37 (T): HA 4.250 4.250 4.645 -0.395 RESID 37 (T): CA 59.700 59.700 59.340 0.360 RESID 37 (T): H 8.120 8.120 8.015 0.105 RESID 38 (P): HA 4.380 4.380 4.140 0.240 RESID 38 (P): CA 64.700 64.700 64.228 0.472 RESID 39 (G): N 113.100 113.100 112.920 0.180 RESID 39 (G): CA 45.100 45.100 44.736 0.364 RESID 39 (G): H 8.820 8.820 8.435 0.385 RESID 40 (S): N 117.600 117.600 117.690 -0.090 RESID 40 (S): HA 4.520 4.520 4.533 -0.013 RESID 40 (S): CA 59.000 59.000 58.680 0.320 RESID 40 (S): CB 63.700 63.700 63.542 0.158 RESID 40 (S): H 8.200 8.200 8.130 0.070 RESID 41 (Q): N 120.700 120.700 126.321 -5.621 RESID 41 (Q): HA 4.070 4.070 4.122 -0.052 RESID 41 (Q): CA 55.100 55.100 55.455 -0.355 RESID 41 (Q): CB 30.100 30.100 29.683 0.417 RESID 41 (Q): H 9.150 9.150 8.353 0.797 RESID 42 (C): N 113.300 113.300 112.762 0.538 RESID 42 (C): HA 4.530 4.530 4.112 0.418 RESID 42 (C): CA 53.600 53.600 57.929 -4.329 RESID 42 (C): H 7.630 7.630 7.088 0.542 RESID 43 (N): N 115.000 115.000 119.528 -4.528 RESID 43 (N): HA 4.880 4.880 4.311 0.569 RESID 43 (N): CA 53.000 53.000 54.731 -1.731 RESID 43 (N): H 8.840 8.840 8.378 0.462 RESID 44 (Y): N 117.400 117.400 111.863 5.537 RESID 44 (Y): HA 4.920 4.920 4.490 0.430 RESID 44 (Y): CA 56.100 56.100 57.678 -1.578 RESID 44 (Y): CB 41.000 41.000 38.753 2.247 RESID 44 (Y): H 7.780 7.780 7.275 0.505 RESID 45 (G): N 109.700 109.700 108.537 1.163 RESID 45 (G): CA 44.300 44.300 44.920 -0.620 RESID 45 (G): H 8.130 8.130 8.345 -0.215 RESID 46 (E): N 120.800 120.800 120.367 0.433 RESID 46 (E): HA 4.300 4.300 4.110 0.190 RESID 46 (E): CA 58.500 58.500 59.689 -1.189 RESID 46 (E): CB 29.300 29.300 29.930 -0.630 RESID 46 (E): H 9.240 9.240 8.477 0.763 RESID 47 (C): N 112.400 112.400 117.404 -5.004 RESID 47 (C): HA 4.860 4.860 4.256 0.604 RESID 47 (C): CA 57.100 57.100 60.012 -2.912 RESID 47 (C): CB 41.200 41.200 25.991 15.209 RESID 47 (C): H 8.540 8.540 7.440 1.100 RESID 48 (C): N 123.200 123.200 121.106 2.094 RESID 48 (C): HA 5.170 5.170 4.383 0.787 RESID 48 (C): CA 54.700 54.700 60.491 -5.791 RESID 48 (C): CB 45.700 45.700 27.205 18.495 RESID 48 (C): H 7.850 7.850 7.632 0.218 RESID 49 (D): N 127.700 127.700 126.378 1.322 RESID 49 (D): HA 4.930 4.930 4.614 0.316 RESID 49 (D): CA 53.500 53.500 54.656 -1.156 RESID 49 (D): CB 42.400 42.400 42.747 -0.347 RESID 49 (D): H 9.700 9.700 8.127 1.573 RESID 50 (Q): N 126.800 126.800 123.180 3.620 RESID 50 (Q): HA 3.950 3.950 3.944 0.006 RESID 50 (Q): CA 56.800 56.800 56.687 0.113 RESID 50 (Q): CB 26.500 26.500 27.342 -0.842 RESID 50 (Q): H 9.500 9.500 9.037 0.463 RESID 51 (C): N 105.800 105.800 113.889 -8.089 RESID 51 (C): HA 4.640 4.640 4.041 0.599 RESID 51 (C): CB 43.200 43.200 25.343 17.857 RESID 51 (C): H 8.660 8.660 8.549 0.111 RESID 52 (R): N 121.000 121.000 117.476 3.524 RESID 52 (R): HA 4.680 4.680 4.480 0.200 RESID 52 (R): CA 55.300 55.300 53.328 1.972 RESID 52 (R): CB 33.100 33.100 33.120 -0.020 RESID 52 (R): H 7.980 7.980 7.209 0.771 RESID 53 (F): N 120.300 120.300 121.887 -1.587 RESID 53 (F): HA 5.040 5.040 4.493 0.547 RESID 53 (F): CA 56.100 56.100 56.780 -0.680 RESID 53 (F): CB 38.200 38.200 38.959 -0.759 RESID 53 (F): H 8.400 8.400 8.449 -0.049 RESID 54 (K): N 123.300 123.300 126.419 -3.119 RESID 54 (K): HA 4.260 4.260 4.094 0.166 RESID 54 (K): CA 57.500 57.500 56.580 0.920 RESID 54 (K): CB 34.200 34.200 32.115 2.085 RESID 54 (K): H 8.530 8.530 8.849 -0.319 RESID 55 (K): N 119.400 119.400 124.397 -4.997 RESID 55 (K): HA 4.110 4.110 3.971 0.139 RESID 55 (K): CA 56.500 56.500 57.139 -0.639 RESID 55 (K): CB 33.300 33.300 33.336 -0.036 RESID 55 (K): H 8.440 8.440 8.060 0.380 RESID 56 (A): N 126.700 126.700 127.270 -0.570 RESID 56 (A): HA 3.930 3.930 4.081 -0.151 RESID 56 (A): CA 52.900 52.900 53.610 -0.710 RESID 56 (A): CB 18.100 18.100 18.577 -0.477 RESID 56 (A): H 8.930 8.930 8.626 0.304 RESID 57 (G): N 109.300 109.300 111.764 -2.464 RESID 57 (G): CA 45.100 45.100 44.917 0.183 RESID 57 (G): H 8.460 8.460 8.464 -0.004 RESID 58 (T): N 117.200 117.200 118.279 -1.079 RESID 58 (T): HA 4.260 4.260 4.414 -0.154 RESID 58 (T): CA 63.300 63.300 62.997 0.303 RESID 58 (T): CB 69.600 69.600 69.872 -0.272 RESID 58 (T): H 7.660 7.660 7.744 -0.084 RESID 59 (V): N 130.400 130.400 126.819 3.581 RESID 59 (V): HA 3.900 3.900 3.759 0.141 RESID 59 (V): CA 64.400 64.400 61.691 2.709 RESID 59 (V): CB 31.900 31.900 31.792 0.108 RESID 59 (V): H 9.190 9.190 8.461 0.729 RESID 60 (C): N 121.800 121.800 125.274 -3.474 RESID 60 (C): HA 5.050 5.050 4.716 0.334 RESID 60 (C): CA 54.400 54.400 57.240 -2.840 RESID 60 (C): CB 43.000 43.000 27.116 15.884 RESID 60 (C): H 9.130 9.130 8.311 0.819 RESID 61 (R): N 124.100 124.100 120.252 3.848 RESID 61 (R): HA 4.360 4.360 4.681 -0.321 RESID 61 (R): H 7.580 7.580 7.440 0.140 RESID 62 (I): N 126.200 126.200 116.553 9.647 RESID 62 (I): HA 4.090 4.090 4.544 -0.454 RESID 62 (I): CA 60.300 60.300 60.081 0.219 RESID 62 (I): CB 38.700 38.700 39.948 -1.248 RESID 62 (I): H 8.490 8.490 8.531 -0.041 RESID 63 (A): N 129.400 129.400 130.777 -1.377 RESID 63 (A): HA 4.310 4.310 4.248 0.062 RESID 63 (A): CA 51.900 51.900 54.600 -2.700 RESID 63 (A): CB 20.600 20.600 19.350 1.250 RESID 63 (A): H 8.100 8.100 8.717 -0.617 RESID 64 (R): N 120.500 120.500 118.579 1.921 RESID 64 (R): HA 4.290 4.290 4.495 -0.205 RESID 64 (R): CA 56.200 56.200 56.109 0.091 RESID 64 (R): CB 30.500 30.500 31.227 -0.727 RESID 64 (R): H 8.140 8.140 8.843 -0.703 RESID 65 (G): N 110.500 110.500 108.306 2.194 RESID 65 (G): CA 45.100 45.100 45.284 -0.184 RESID 65 (G): H 8.040 8.040 7.887 0.153 RESID 66 (D): N 120.700 120.700 119.552 1.148 RESID 66 (D): HA 4.610 4.610 4.494 0.117 RESID 66 (D): CA 53.300 53.300 53.956 -0.656 RESID 66 (D): CB 37.600 37.600 40.874 -3.274 RESID 66 (D): H 8.380 8.380 6.832 1.548 RESID 67 (W): N 120.100 120.100 122.581 -2.481 RESID 67 (W): HA 4.760 4.760 5.000 -0.240 RESID 67 (W): CA 57.200 57.200 58.030 -0.830 RESID 67 (W): CB 29.100 29.100 29.233 -0.133 RESID 67 (W): H 7.950 7.950 7.737 0.213 RESID 68 (N): N 118.400 118.400 118.771 -0.371 RESID 68 (N): HA 4.790 4.790 4.805 -0.015 RESID 68 (N): CA 52.800 52.800 53.670 -0.870 RESID 68 (N): CB 39.300 39.300 39.436 -0.136 RESID 68 (N): H 8.180 8.180 8.280 -0.100 RESID 69 (D): N 118.500 118.500 117.524 0.976 RESID 69 (D): HA 4.620 4.620 4.544 0.076 RESID 69 (D): CA 53.200 53.200 56.066 -2.866 RESID 69 (D): CB 38.000 38.000 40.920 -2.920 RESID 69 (D): H 8.130 8.130 8.318 -0.188 RESID 70 (D): N 120.500 120.500 121.660 -1.160 RESID 70 (D): HA 5.100 5.100 4.953 0.147 RESID 70 (D): CA 52.500 52.500 54.804 -2.304 RESID 70 (D): CB 42.600 42.600 41.890 0.710 RESID 70 (D): H 8.140 8.140 8.337 -0.197 RESID 71 (Y): N 118.900 118.900 125.683 -6.783 RESID 71 (Y): HA 5.210 5.210 5.070 0.140 RESID 71 (Y): CA 56.300 56.300 57.544 -1.244 RESID 71 (Y): CB 42.200 42.200 42.316 -0.116 RESID 71 (Y): H 8.450 8.450 8.684 -0.234 RESID 72 (C): N 119.800 119.800 120.944 -1.144 RESID 72 (C): HA 4.900 4.900 4.492 0.408 RESID 72 (C): CA 53.400 53.400 58.561 -5.161 RESID 72 (C): CB 37.200 37.200 29.596 7.604 RESID 72 (C): H 9.330 9.330 8.969 0.361 RESID 73 (T): N 112.700 112.700 111.922 0.778 RESID 73 (T): HA 4.440 4.440 4.450 -0.010 RESID 73 (T): CA 62.300 62.300 61.253 1.047 RESID 73 (T): CB 71.300 71.300 70.077 1.223 RESID 73 (T): H 9.980 9.980 8.778 1.202 RESID 74 (G): N 111.500 111.500 111.548 -0.048 RESID 74 (G): CA 45.300 45.300 46.656 -1.356 RESID 74 (G): H 8.530 8.530 7.961 0.569 RESID 75 (K): N 115.800 115.800 117.491 -1.691 RESID 75 (K): HA 4.090 4.090 4.587 -0.497 RESID 75 (K): CA 55.100 55.100 55.875 -0.775 RESID 75 (K): CB 34.200 34.200 34.553 -0.353 RESID 75 (K): H 7.880 7.880 7.528 0.352 RESID 76 (S): N 111.000 111.000 112.567 -1.567 RESID 76 (S): HA 4.200 4.200 3.696 0.504 RESID 76 (S): CA 61.300 61.300 55.792 5.508 RESID 76 (S): CB 64.300 64.300 65.336 -1.036 RESID 76 (S): H 6.510 6.510 7.189 -0.679 RESID 77 (S): N 117.300 117.300 116.246 1.054 RESID 77 (S): HA 4.210 4.210 4.325 -0.115 RESID 77 (S): CA 59.800 59.800 58.967 0.833 RESID 77 (S): CB 64.400 64.400 63.782 0.618 RESID 77 (S): H 9.070 9.070 8.347 0.723 RESID 78 (D): N 122.100 122.100 121.571 0.529 RESID 78 (D): HA 4.950 4.950 4.754 0.196 RESID 78 (D): CA 52.400 52.400 53.806 -1.407 RESID 78 (D): CB 40.800 40.800 43.599 -2.799 RESID 78 (D): H 8.340 8.340 7.594 0.746 RESID 79 (C): N 122.300 122.300 122.149 0.151 RESID 79 (C): HA 5.320 5.320 4.633 0.687 RESID 79 (C): CA 52.000 52.000 55.522 -3.522 RESID 79 (C): CB 39.300 39.300 27.306 11.994 RESID 79 (C): H 9.010 9.010 8.366 0.644 RESID 80 (P): HA 4.420 4.420 4.143 0.277 RESID 80 (P): CA 63.500 63.500 62.913 0.587 RESID 80 (P): CB 32.400 32.400 32.497 -0.097 RESID 81 (W): N 120.500 120.500 123.096 -2.596 RESID 81 (W): HA 4.550 4.550 4.360 0.190 RESID 81 (W): CA 56.400 56.400 59.555 -3.155 RESID 81 (W): CB 29.500 29.500 28.831 0.669 RESID 81 (W): H 8.400 8.400 7.753 0.647 RESID 82 (N): N 120.400 120.400 113.186 7.214 RESID 82 (N): HA 4.750 4.750 4.582 0.168 RESID 82 (N): CA 53.100 53.100 53.947 -0.848 RESID 82 (N): CB 39.000 39.000 37.204 1.796 RESID 82 (N): H 8.040 8.040 8.556 -0.516 N HA C CA CB H RESID 3 (P): ----- -0.234 ----- -0.143 0.450 ----- RESID 4 (V): 0.508 -0.094 ----- 2.640 -4.078 -0.042 RESID 5 (C): 7.005 0.611 ----- -6.546 ----- 0.617 RESID 6 (G): 4.743 ----- ----- ----- ----- 1.346 RESID 7 (N): 2.627 -0.116 ----- ----- ----- 0.255 RESID 8 (K): -1.347 -0.671 ----- -0.823 2.269 0.581 RESID 9 (I): 1.126 -0.061 ----- 0.374 ----- -0.034 RESID 10 (L): 10.856 0.028 ----- 2.226 ----- 0.618 RESID 11 (E): 8.700 0.687 ----- ----- 0.202 0.582 RESID 12 (Q): 1.887 0.016 ----- 1.481 1.782 -0.008 RESID 13 (G): 7.922 ----- ----- ----- ----- 0.989 RESID 14 (E): 0.150 0.216 ----- ----- -0.767 -0.396 RESID 15 (D): 3.270 0.520 ----- ----- ----- 0.464 RESID 16 (C): -2.686 -0.262 ----- -3.944 ----- 0.063 RESID 17 (D): -9.408 -0.259 ----- 2.548 ----- -0.163 RESID 18 (C): -0.140 0.559 ----- -4.354 16.772 0.563 RESID 19 (G): -3.576 ----- ----- ----- ----- -0.551 RESID 20 (S): 4.756 -0.017 ----- ----- -2.711 1.077 RESID 21 (P): ----- -0.196 ----- -1.485 ----- ----- RESID 22 (A): -4.088 -0.092 ----- 0.537 -0.339 0.021 RESID 23 (N): -2.190 0.045 ----- 1.042 2.293 -0.509 RESID 24 (C): -1.192 0.385 ----- ----- 17.100 -0.073 RESID 25 (Q): 1.934 0.418 ----- -0.554 2.730 0.739 RESID 26 (D): -2.036 0.044 ----- ----- -0.411 -0.782 RESID 27 (R): 4.821 0.103 ----- -0.603 -0.210 0.573 RESID 28 (C): -3.037 -0.132 ----- -5.699 ----- -0.070 RESID 29 (C): -1.568 0.058 ----- ----- ----- -0.120 RESID 30 (N): 5.566 -0.369 ----- ----- -3.569 0.554 RESID 31 (A): 1.199 0.195 ----- -0.535 1.359 -0.217 RESID 32 (A): -5.921 0.249 ----- -0.439 0.679 -0.111 RESID 33 (T): -7.658 0.138 ----- -1.983 0.526 -0.048 RESID 34 (C): -3.707 -0.254 ----- ----- ----- 0.917 RESID 35 (K): -1.036 0.060 ----- 0.993 ----- -0.448 RESID 36 (L): -1.671 ----- ----- ----- ----- 0.021 RESID 37 (T): -0.602 -0.395 ----- 0.360 ----- 0.105 RESID 38 (P): ----- 0.240 ----- 0.472 ----- ----- RESID 39 (G): 0.180 ----- ----- 0.364 ----- 0.385 RESID 40 (S): -0.090 -0.013 ----- 0.320 0.158 0.070 RESID 41 (Q): -5.621 -0.052 ----- -0.355 0.417 0.797 RESID 42 (C): 0.538 0.418 ----- -4.329 ----- 0.542 RESID 43 (N): -4.528 0.569 ----- -1.731 ----- 0.462 RESID 44 (Y): 5.537 0.430 ----- -1.578 2.247 0.505 RESID 45 (G): 1.163 ----- ----- -0.620 ----- -0.215 RESID 46 (E): 0.433 0.190 ----- -1.189 -0.630 0.763 RESID 47 (C): -5.004 0.604 ----- -2.912 15.209 1.100 RESID 48 (C): 2.094 0.787 ----- -5.791 18.495 0.218 RESID 49 (D): 1.322 0.316 ----- -1.156 -0.347 1.573 RESID 50 (Q): 3.620 0.006 ----- 0.113 -0.842 0.463 RESID 51 (C): -8.089 0.599 ----- ----- 17.857 0.111 RESID 52 (R): 3.524 0.200 ----- 1.972 -0.020 0.771 RESID 53 (F): -1.587 0.547 ----- -0.680 -0.759 -0.049 RESID 54 (K): -3.119 0.166 ----- 0.920 2.085 -0.319 RESID 55 (K): -4.997 0.139 ----- -0.639 -0.036 0.380 RESID 56 (A): -0.570 -0.151 ----- -0.710 -0.477 0.304 RESID 57 (G): -2.464 ----- ----- 0.183 ----- -0.004 RESID 58 (T): -1.079 -0.154 ----- 0.303 -0.272 -0.084 RESID 59 (V): 3.581 0.141 ----- 2.709 0.108 0.729 RESID 60 (C): -3.474 0.334 ----- -2.840 15.884 0.819 RESID 61 (R): 3.848 -0.321 ----- ----- ----- 0.140 RESID 62 (I): 9.647 -0.454 ----- 0.219 -1.248 -0.041 RESID 63 (A): -1.377 0.062 ----- -2.700 1.250 -0.617 RESID 64 (R): 1.921 -0.205 ----- 0.091 -0.727 -0.703 RESID 65 (G): 2.194 ----- ----- -0.184 ----- 0.153 RESID 66 (D): 1.148 0.117 ----- -0.656 -3.274 1.548 RESID 67 (W): -2.481 -0.240 ----- -0.830 -0.133 0.213 RESID 68 (N): -0.371 -0.015 ----- -0.870 -0.136 -0.100 RESID 69 (D): 0.976 0.076 ----- -2.866 -2.920 -0.188 RESID 70 (D): -1.160 0.147 ----- -2.304 0.710 -0.197 RESID 71 (Y): -6.783 0.140 ----- -1.244 -0.116 -0.234 RESID 72 (C): -1.144 0.408 ----- -5.161 7.604 0.361 RESID 73 (T): 0.778 -0.010 ----- 1.047 1.223 1.202 RESID 74 (G): -0.048 ----- ----- -1.356 ----- 0.569 RESID 75 (K): -1.691 -0.497 ----- -0.775 -0.353 0.352 RESID 76 (S): -1.567 0.504 ----- 5.508 -1.036 -0.679 RESID 77 (S): 1.054 -0.115 ----- 0.833 0.618 0.723 RESID 78 (D): 0.529 0.196 ----- -1.407 -2.799 0.746 RESID 79 (C): 0.151 0.687 ----- -3.522 11.994 0.644 RESID 80 (P): ----- 0.277 ----- 0.587 -0.097 ----- RESID 81 (W): -2.596 0.190 ----- -3.155 0.669 0.647 RESID 82 (N): 7.214 0.168 ----- -0.848 1.796 -0.516 DATA CS_STAT_INFO N RMS: 3.992 ppm Count: 76 Average Difference: -0.090 +/- 4.018 ppm DATA CS_STAT_INFO HA RMS: 0.363 ppm Count: 88 Average Difference: -0.142 +/- 0.336 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.323 ppm Count: 65 Average Difference: 0.836 +/- 2.184 ppm DATA CS_STAT_INFO CB RMS: 6.133 ppm Count: 54 Average Difference: -2.151 +/- 5.797 ppm DATA CS_STAT_INFO HN RMS: 0.586 ppm Count: 76 Average Difference: -0.261 +/- 0.528 ppm ############################################################################ For conformer 41: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.820 4.820 4.658 0.162 RESID 2 (P): CA 61.900 61.900 62.254 -0.354 RESID 3 (P): HA 4.110 4.110 4.480 -0.370 RESID 3 (P): CA 63.200 63.200 62.673 0.527 RESID 3 (P): CB 30.800 30.800 30.197 0.603 RESID 4 (V): N 121.900 121.900 119.210 2.690 RESID 4 (V): HA 4.180 4.180 4.278 -0.098 RESID 4 (V): CA 62.700 62.700 59.565 3.135 RESID 4 (V): CB 31.800 31.800 34.950 -3.150 RESID 4 (V): H 8.200 8.200 7.842 0.358 RESID 5 (C): N 133.000 133.000 124.719 8.281 RESID 5 (C): HA 5.000 5.000 4.385 0.615 RESID 5 (C): CA 53.100 53.100 59.569 -6.469 RESID 5 (C): H 9.470 9.470 8.862 0.608 RESID 6 (G): N 121.200 121.200 116.181 5.019 RESID 6 (G): H 9.580 9.580 8.327 1.253 RESID 7 (N): N 120.500 120.500 117.998 2.502 RESID 7 (N): HA 4.730 4.730 4.842 -0.112 RESID 7 (N): H 8.270 8.270 7.983 0.287 RESID 8 (K): N 113.600 113.600 115.813 -2.213 RESID 8 (K): HA 3.380 3.380 3.915 -0.535 RESID 8 (K): CA 56.800 56.800 57.857 -1.057 RESID 8 (K): CB 33.000 33.000 30.834 2.166 RESID 8 (K): H 8.800 8.800 8.281 0.519 RESID 9 (I): N 119.200 119.200 117.621 1.579 RESID 9 (I): HA 4.240 4.240 4.217 0.023 RESID 9 (I): CA 59.700 59.700 59.681 0.019 RESID 9 (I): H 7.500 7.500 7.654 -0.154 RESID 10 (L): N 135.300 135.300 128.060 7.240 RESID 10 (L): HA 4.510 4.510 4.435 0.075 RESID 10 (L): CA 55.700 55.700 54.494 1.206 RESID 10 (L): H 9.270 9.270 8.810 0.460 RESID 11 (E): N 131.700 131.700 119.670 12.030 RESID 11 (E): HA 4.610 4.610 3.799 0.811 RESID 11 (E): CB 29.100 29.100 28.875 0.225 RESID 11 (E): H 9.070 9.070 8.325 0.745 RESID 12 (Q): N 120.500 120.500 119.246 1.254 RESID 12 (Q): HA 4.060 4.060 3.963 0.097 RESID 12 (Q): CA 57.800 57.800 58.446 -0.645 RESID 12 (Q): CB 29.700 29.700 27.884 1.816 RESID 12 (Q): H 8.420 8.420 8.773 -0.353 RESID 13 (G): N 113.400 113.400 107.126 6.274 RESID 13 (G): H 8.840 8.840 8.428 0.412 RESID 14 (E): N 119.900 119.900 120.957 -1.057 RESID 14 (E): HA 4.640 4.640 4.319 0.321 RESID 14 (E): CB 29.800 29.800 30.536 -0.736 RESID 14 (E): H 8.180 8.180 8.560 -0.380 RESID 15 (D): N 119.300 119.300 116.075 3.225 RESID 15 (D): HA 4.790 4.790 4.498 0.292 RESID 15 (D): H 8.790 8.790 8.176 0.614 RESID 16 (C): N 114.200 114.200 117.731 -3.531 RESID 16 (C): HA 4.400 4.400 4.673 -0.273 RESID 16 (C): CA 53.900 53.900 57.822 -3.922 RESID 16 (C): H 7.780 7.780 7.896 -0.116 RESID 17 (D): N 116.500 116.500 124.775 -8.275 RESID 17 (D): HA 4.610 4.610 4.985 -0.375 RESID 17 (D): CA 55.300 55.300 52.741 2.559 RESID 17 (D): H 8.240 8.240 8.467 -0.227 RESID 18 (C): N 121.400 121.400 121.515 -0.115 RESID 18 (C): HA 5.180 5.180 4.658 0.522 RESID 18 (C): CA 54.500 54.500 58.995 -4.495 RESID 18 (C): CB 47.900 47.900 30.791 17.109 RESID 18 (C): H 9.110 9.110 8.597 0.513 RESID 19 (G): N 109.200 109.200 112.902 -3.702 RESID 19 (G): H 8.350 8.350 8.895 -0.545 RESID 20 (S): N 117.000 117.000 112.146 4.854 RESID 20 (S): HA 4.790 4.790 4.901 -0.111 RESID 20 (S): CB 62.800 62.800 65.015 -2.215 RESID 20 (S): H 8.630 8.630 7.524 1.106 RESID 21 (P): HA 4.120 4.120 4.188 -0.068 RESID 21 (P): CA 63.100 63.100 65.218 -2.118 RESID 22 (A): N 116.400 116.400 117.392 -0.992 RESID 22 (A): HA 4.190 4.190 4.351 -0.161 RESID 22 (A): CA 54.100 54.100 53.270 0.830 RESID 22 (A): CB 18.700 18.700 19.201 -0.501 RESID 22 (A): H 8.020 8.020 7.717 0.303 RESID 23 (N): N 113.600 113.600 116.207 -2.607 RESID 23 (N): HA 4.880 4.880 4.851 0.029 RESID 23 (N): CA 53.000 53.000 52.525 0.475 RESID 23 (N): CB 40.500 40.500 39.273 1.227 RESID 23 (N): H 7.620 7.620 7.932 -0.312 RESID 24 (C): N 121.000 121.000 122.988 -1.988 RESID 24 (C): HA 4.770 4.770 4.366 0.404 RESID 24 (C): CB 42.600 42.600 25.345 17.256 RESID 24 (C): H 7.790 7.790 7.930 -0.140 RESID 25 (Q): N 129.500 129.500 127.195 2.305 RESID 25 (Q): HA 4.610 4.610 4.204 0.406 RESID 25 (Q): CA 55.400 55.400 55.757 -0.357 RESID 25 (Q): CB 29.700 29.700 26.917 2.783 RESID 25 (Q): H 9.270 9.270 8.408 0.862 RESID 26 (D): N 119.600 119.600 121.584 -1.984 RESID 26 (D): HA 4.890 4.890 4.843 0.047 RESID 26 (D): CB 42.700 42.700 43.021 -0.321 RESID 26 (D): H 7.670 7.670 8.505 -0.835 RESID 27 (R): N 125.100 125.100 122.944 2.156 RESID 27 (R): HA 4.230 4.230 4.058 0.172 RESID 27 (R): CA 57.600 57.600 58.845 -1.245 RESID 27 (R): CB 29.700 29.700 30.474 -0.774 RESID 27 (R): H 9.050 9.050 8.518 0.532 RESID 28 (C): N 115.300 115.300 117.230 -1.930 RESID 28 (C): HA 4.740 4.740 4.675 0.065 RESID 28 (C): CA 52.600 52.600 57.613 -5.013 RESID 28 (C): H 7.880 7.880 8.115 -0.235 RESID 29 (C): N 118.400 118.400 120.674 -2.274 RESID 29 (C): HA 4.790 4.790 4.955 -0.165 RESID 29 (C): H 7.650 7.650 7.751 -0.101 RESID 30 (N): N 127.300 127.300 122.816 4.484 RESID 30 (N): HA 4.690 4.690 5.045 -0.355 RESID 30 (N): CB 37.600 37.600 41.432 -3.832 RESID 30 (N): H 9.040 9.040 8.506 0.534 RESID 31 (A): N 128.800 128.800 129.452 -0.652 RESID 31 (A): HA 4.310 4.310 4.188 0.122 RESID 31 (A): CA 54.200 54.200 54.220 -0.020 RESID 31 (A): CB 19.700 19.700 18.671 1.029 RESID 31 (A): H 8.510 8.510 8.786 -0.276 RESID 32 (A): N 113.300 113.300 119.389 -6.089 RESID 32 (A): HA 4.220 4.220 4.120 0.100 RESID 32 (A): CA 53.700 53.700 54.159 -0.459 RESID 32 (A): CB 19.300 19.300 18.833 0.467 RESID 32 (A): H 8.150 8.150 8.315 -0.165 RESID 33 (T): N 104.100 104.100 110.639 -6.539 RESID 33 (T): HA 4.540 4.540 4.536 0.004 RESID 33 (T): CA 60.500 60.500 61.734 -1.234 RESID 33 (T): CB 70.900 70.900 70.206 0.695 RESID 33 (T): H 7.420 7.420 7.348 0.072 RESID 34 (C): N 115.600 115.600 118.708 -3.108 RESID 34 (C): HA 3.960 3.960 4.354 -0.394 RESID 34 (C): H 8.990 8.990 8.044 0.946 RESID 35 (K): N 115.000 115.000 114.956 0.044 RESID 35 (K): HA 4.850 4.850 4.632 0.218 RESID 35 (K): CA 55.100 55.100 53.496 1.604 RESID 35 (K): H 7.310 7.310 7.717 -0.407 RESID 36 (L): N 119.000 119.000 121.546 -2.546 RESID 36 (L): H 8.630 8.630 8.667 -0.037 RESID 37 (T): N 113.100 113.100 116.282 -3.182 RESID 37 (T): HA 4.250 4.250 4.264 -0.014 RESID 37 (T): CA 59.700 59.700 60.549 -0.849 RESID 37 (T): H 8.120 8.120 8.050 0.070 RESID 38 (P): HA 4.380 4.380 4.173 0.207 RESID 38 (P): CA 64.700 64.700 64.178 0.522 RESID 39 (G): N 113.100 113.100 112.381 0.719 RESID 39 (G): CA 45.100 45.100 44.786 0.314 RESID 39 (G): H 8.820 8.820 8.468 0.352 RESID 40 (S): N 117.600 117.600 114.587 3.013 RESID 40 (S): HA 4.520 4.520 4.978 -0.458 RESID 40 (S): CA 59.000 59.000 57.255 1.745 RESID 40 (S): CB 63.700 63.700 65.413 -1.713 RESID 40 (S): H 8.200 8.200 7.764 0.436 RESID 41 (Q): N 120.700 120.700 120.984 -0.284 RESID 41 (Q): HA 4.070 4.070 4.214 -0.144 RESID 41 (Q): CA 55.100 55.100 56.093 -0.994 RESID 41 (Q): CB 30.100 30.100 30.560 -0.460 RESID 41 (Q): H 9.150 9.150 8.264 0.886 RESID 42 (C): N 113.300 113.300 119.911 -6.611 RESID 42 (C): HA 4.530 4.530 4.601 -0.071 RESID 42 (C): CA 53.600 53.600 57.771 -4.171 RESID 42 (C): H 7.630 7.630 7.074 0.556 RESID 43 (N): N 115.000 115.000 124.762 -9.762 RESID 43 (N): HA 4.880 4.880 4.650 0.230 RESID 43 (N): CA 53.000 53.000 52.503 0.497 RESID 43 (N): H 8.840 8.840 8.840 -0.000 RESID 44 (Y): N 117.400 117.400 115.464 1.936 RESID 44 (Y): HA 4.920 4.920 4.494 0.426 RESID 44 (Y): CA 56.100 56.100 58.189 -2.089 RESID 44 (Y): CB 41.000 41.000 38.946 2.054 RESID 44 (Y): H 7.780 7.780 7.443 0.337 RESID 45 (G): N 109.700 109.700 112.844 -3.144 RESID 45 (G): CA 44.300 44.300 44.987 -0.687 RESID 45 (G): H 8.130 8.130 8.140 -0.010 RESID 46 (E): N 120.800 120.800 119.777 1.023 RESID 46 (E): HA 4.300 4.300 4.068 0.232 RESID 46 (E): CA 58.500 58.500 59.344 -0.844 RESID 46 (E): CB 29.300 29.300 29.861 -0.561 RESID 46 (E): H 9.240 9.240 8.586 0.654 RESID 47 (C): N 112.400 112.400 116.820 -4.420 RESID 47 (C): HA 4.860 4.860 4.401 0.459 RESID 47 (C): CA 57.100 57.100 60.059 -2.959 RESID 47 (C): CB 41.200 41.200 26.052 15.148 RESID 47 (C): H 8.540 8.540 7.514 1.026 RESID 48 (C): N 123.200 123.200 119.911 3.289 RESID 48 (C): HA 5.170 5.170 4.491 0.679 RESID 48 (C): CA 54.700 54.700 60.453 -5.753 RESID 48 (C): CB 45.700 45.700 27.038 18.662 RESID 48 (C): H 7.850 7.850 7.575 0.275 RESID 49 (D): N 127.700 127.700 121.449 6.251 RESID 49 (D): HA 4.930 4.930 4.635 0.295 RESID 49 (D): CA 53.500 53.500 54.569 -1.069 RESID 49 (D): CB 42.400 42.400 42.476 -0.076 RESID 49 (D): H 9.700 9.700 8.141 1.559 RESID 50 (Q): N 126.800 126.800 121.777 5.023 RESID 50 (Q): HA 3.950 3.950 3.936 0.014 RESID 50 (Q): CA 56.800 56.800 56.708 0.092 RESID 50 (Q): CB 26.500 26.500 26.231 0.269 RESID 50 (Q): H 9.500 9.500 9.031 0.469 RESID 51 (C): N 105.800 105.800 111.624 -5.824 RESID 51 (C): HA 4.640 4.640 4.299 0.341 RESID 51 (C): CB 43.200 43.200 25.509 17.691 RESID 51 (C): H 8.660 8.660 8.573 0.087 RESID 52 (R): N 121.000 121.000 117.804 3.196 RESID 52 (R): HA 4.680 4.680 4.460 0.220 RESID 52 (R): CA 55.300 55.300 53.705 1.595 RESID 52 (R): CB 33.100 33.100 33.241 -0.141 RESID 52 (R): H 7.980 7.980 7.275 0.705 RESID 53 (F): N 120.300 120.300 121.612 -1.312 RESID 53 (F): HA 5.040 5.040 4.418 0.622 RESID 53 (F): CA 56.100 56.100 57.320 -1.220 RESID 53 (F): CB 38.200 38.200 38.941 -0.742 RESID 53 (F): H 8.400 8.400 8.448 -0.048 RESID 54 (K): N 123.300 123.300 125.991 -2.691 RESID 54 (K): HA 4.260 4.260 4.106 0.154 RESID 54 (K): CA 57.500 57.500 56.582 0.918 RESID 54 (K): CB 34.200 34.200 31.855 2.345 RESID 54 (K): H 8.530 8.530 8.856 -0.326 RESID 55 (K): N 119.400 119.400 124.301 -4.901 RESID 55 (K): HA 4.110 4.110 3.985 0.125 RESID 55 (K): CA 56.500 56.500 56.974 -0.474 RESID 55 (K): CB 33.300 33.300 33.190 0.110 RESID 55 (K): H 8.440 8.440 7.983 0.457 RESID 56 (A): N 126.700 126.700 126.960 -0.260 RESID 56 (A): HA 3.930 3.930 4.060 -0.130 RESID 56 (A): CA 52.900 52.900 53.564 -0.664 RESID 56 (A): CB 18.100 18.100 18.126 -0.026 RESID 56 (A): H 8.930 8.930 8.553 0.377 RESID 57 (G): N 109.300 109.300 111.698 -2.398 RESID 57 (G): CA 45.100 45.100 44.850 0.250 RESID 57 (G): H 8.460 8.460 8.454 0.006 RESID 58 (T): N 117.200 117.200 120.044 -2.844 RESID 58 (T): HA 4.260 4.260 4.468 -0.208 RESID 58 (T): CA 63.300 63.300 62.697 0.603 RESID 58 (T): CB 69.600 69.600 68.826 0.774 RESID 58 (T): H 7.660 7.660 7.801 -0.141 RESID 59 (V): N 130.400 130.400 126.991 3.409 RESID 59 (V): HA 3.900 3.900 3.785 0.115 RESID 59 (V): CA 64.400 64.400 63.177 1.223 RESID 59 (V): CB 31.900 31.900 32.088 -0.188 RESID 59 (V): H 9.190 9.190 8.513 0.677 RESID 60 (C): N 121.800 121.800 126.937 -5.137 RESID 60 (C): HA 5.050 5.050 4.544 0.506 RESID 60 (C): CA 54.400 54.400 58.534 -4.134 RESID 60 (C): CB 43.000 43.000 27.361 15.639 RESID 60 (C): H 9.130 9.130 8.238 0.892 RESID 61 (R): N 124.100 124.100 117.625 6.475 RESID 61 (R): HA 4.360 4.360 4.683 -0.323 RESID 61 (R): H 7.580 7.580 7.287 0.293 RESID 62 (I): N 126.200 126.200 116.850 9.350 RESID 62 (I): HA 4.090 4.090 4.529 -0.439 RESID 62 (I): CA 60.300 60.300 60.814 -0.514 RESID 62 (I): CB 38.700 38.700 41.320 -2.620 RESID 62 (I): H 8.490 8.490 8.401 0.089 RESID 63 (A): N 129.400 129.400 132.660 -3.260 RESID 63 (A): HA 4.310 4.310 4.229 0.081 RESID 63 (A): CA 51.900 51.900 55.038 -3.139 RESID 63 (A): CB 20.600 20.600 19.380 1.220 RESID 63 (A): H 8.100 8.100 8.932 -0.832 RESID 64 (R): N 120.500 120.500 117.849 2.651 RESID 64 (R): HA 4.290 4.290 4.386 -0.096 RESID 64 (R): CA 56.200 56.200 56.245 -0.045 RESID 64 (R): CB 30.500 30.500 30.620 -0.120 RESID 64 (R): H 8.140 8.140 8.609 -0.469 RESID 65 (G): N 110.500 110.500 110.283 0.217 RESID 65 (G): CA 45.100 45.100 45.163 -0.063 RESID 65 (G): H 8.040 8.040 7.904 0.136 RESID 66 (D): N 120.700 120.700 120.162 0.538 RESID 66 (D): HA 4.610 4.610 4.741 -0.131 RESID 66 (D): CA 53.300 53.300 53.159 0.141 RESID 66 (D): CB 37.600 37.600 40.265 -2.665 RESID 66 (D): H 8.380 8.380 6.915 1.465 RESID 67 (W): N 120.100 120.100 123.454 -3.354 RESID 67 (W): HA 4.760 4.760 4.939 -0.179 RESID 67 (W): CA 57.200 57.200 58.022 -0.822 RESID 67 (W): CB 29.100 29.100 29.581 -0.481 RESID 67 (W): H 7.950 7.950 7.789 0.161 RESID 68 (N): N 118.400 118.400 117.666 0.734 RESID 68 (N): HA 4.790 4.790 4.969 -0.179 RESID 68 (N): CA 52.800 52.800 53.703 -0.903 RESID 68 (N): CB 39.300 39.300 40.502 -1.202 RESID 68 (N): H 8.180 8.180 8.586 -0.406 RESID 69 (D): N 118.500 118.500 118.848 -0.348 RESID 69 (D): HA 4.620 4.620 4.443 0.177 RESID 69 (D): CA 53.200 53.200 56.132 -2.932 RESID 69 (D): CB 38.000 38.000 41.167 -3.167 RESID 69 (D): H 8.130 8.130 8.582 -0.452 RESID 70 (D): N 120.500 120.500 121.098 -0.598 RESID 70 (D): HA 5.100 5.100 5.091 0.009 RESID 70 (D): CA 52.500 52.500 53.892 -1.392 RESID 70 (D): CB 42.600 42.600 42.154 0.446 RESID 70 (D): H 8.140 8.140 8.426 -0.286 RESID 71 (Y): N 118.900 118.900 124.114 -5.214 RESID 71 (Y): HA 5.210 5.210 4.888 0.322 RESID 71 (Y): CA 56.300 56.300 57.147 -0.847 RESID 71 (Y): CB 42.200 42.200 42.742 -0.542 RESID 71 (Y): H 8.450 8.450 8.807 -0.357 RESID 72 (C): N 119.800 119.800 122.160 -2.360 RESID 72 (C): HA 4.900 4.900 4.485 0.415 RESID 72 (C): CA 53.400 53.400 58.923 -5.524 RESID 72 (C): CB 37.200 37.200 29.330 7.870 RESID 72 (C): H 9.330 9.330 8.538 0.792 RESID 73 (T): N 112.700 112.700 114.619 -1.919 RESID 73 (T): HA 4.440 4.440 4.425 0.015 RESID 73 (T): CA 62.300 62.300 61.044 1.256 RESID 73 (T): CB 71.300 71.300 69.574 1.726 RESID 73 (T): H 9.980 9.980 8.753 1.227 RESID 74 (G): N 111.500 111.500 110.601 0.899 RESID 74 (G): CA 45.300 45.300 46.585 -1.285 RESID 74 (G): H 8.530 8.530 7.743 0.787 RESID 75 (K): N 115.800 115.800 117.174 -1.374 RESID 75 (K): HA 4.090 4.090 4.519 -0.429 RESID 75 (K): CA 55.100 55.100 55.599 -0.499 RESID 75 (K): CB 34.200 34.200 34.377 -0.177 RESID 75 (K): H 7.880 7.880 7.533 0.347 RESID 76 (S): N 111.000 111.000 112.203 -1.203 RESID 76 (S): HA 4.200 4.200 3.561 0.639 RESID 76 (S): CA 61.300 61.300 56.579 4.721 RESID 76 (S): CB 64.300 64.300 65.039 -0.739 RESID 76 (S): H 6.510 6.510 7.049 -0.539 RESID 77 (S): N 117.300 117.300 115.039 2.261 RESID 77 (S): HA 4.210 4.210 4.465 -0.255 RESID 77 (S): CA 59.800 59.800 58.177 1.623 RESID 77 (S): CB 64.400 64.400 63.784 0.616 RESID 77 (S): H 9.070 9.070 8.306 0.764 RESID 78 (D): N 122.100 122.100 121.910 0.190 RESID 78 (D): HA 4.950 4.950 4.621 0.329 RESID 78 (D): CA 52.400 52.400 53.430 -1.030 RESID 78 (D): CB 40.800 40.800 43.733 -2.933 RESID 78 (D): H 8.340 8.340 7.557 0.783 RESID 79 (C): N 122.300 122.300 122.138 0.162 RESID 79 (C): HA 5.320 5.320 4.694 0.626 RESID 79 (C): CA 52.000 52.000 55.351 -3.351 RESID 79 (C): CB 39.300 39.300 27.968 11.332 RESID 79 (C): H 9.010 9.010 8.429 0.581 RESID 80 (P): HA 4.420 4.420 4.146 0.274 RESID 80 (P): CA 63.500 63.500 62.812 0.688 RESID 80 (P): CB 32.400 32.400 32.979 -0.579 RESID 81 (W): N 120.500 120.500 121.704 -1.204 RESID 81 (W): HA 4.550 4.550 4.282 0.268 RESID 81 (W): CA 56.400 56.400 58.250 -1.850 RESID 81 (W): CB 29.500 29.500 28.699 0.801 RESID 81 (W): H 8.400 8.400 7.744 0.656 RESID 82 (N): N 120.400 120.400 110.649 9.751 RESID 82 (N): HA 4.750 4.750 4.461 0.289 RESID 82 (N): CA 53.100 53.100 54.066 -0.966 RESID 82 (N): CB 39.000 39.000 36.839 2.161 RESID 82 (N): H 8.040 8.040 8.568 -0.528 N HA C CA CB H RESID 3 (P): ----- -0.370 ----- 0.527 0.603 ----- RESID 4 (V): 2.690 -0.098 ----- 3.135 -3.150 0.358 RESID 5 (C): 8.281 0.615 ----- -6.469 ----- 0.608 RESID 6 (G): 5.019 ----- ----- ----- ----- 1.253 RESID 7 (N): 2.502 -0.112 ----- ----- ----- 0.287 RESID 8 (K): -2.213 -0.535 ----- -1.057 2.166 0.519 RESID 9 (I): 1.579 0.023 ----- 0.019 ----- -0.154 RESID 10 (L): 7.240 0.075 ----- 1.206 ----- 0.460 RESID 11 (E): 12.030 0.811 ----- ----- 0.225 0.745 RESID 12 (Q): 1.254 0.097 ----- -0.645 1.816 -0.353 RESID 13 (G): 6.274 ----- ----- ----- ----- 0.412 RESID 14 (E): -1.057 0.321 ----- ----- -0.736 -0.380 RESID 15 (D): 3.225 0.292 ----- ----- ----- 0.614 RESID 16 (C): -3.531 -0.273 ----- -3.922 ----- -0.116 RESID 17 (D): -8.275 -0.375 ----- 2.559 ----- -0.227 RESID 18 (C): -0.115 0.522 ----- -4.495 17.109 0.513 RESID 19 (G): -3.702 ----- ----- ----- ----- -0.545 RESID 20 (S): 4.854 -0.111 ----- ----- -2.215 1.106 RESID 21 (P): ----- -0.068 ----- -2.118 ----- ----- RESID 22 (A): -0.992 -0.161 ----- 0.830 -0.501 0.303 RESID 23 (N): -2.607 0.029 ----- 0.475 1.227 -0.312 RESID 24 (C): -1.988 0.404 ----- ----- 17.256 -0.140 RESID 25 (Q): 2.305 0.406 ----- -0.357 2.783 0.862 RESID 26 (D): -1.984 0.047 ----- ----- -0.321 -0.835 RESID 27 (R): 2.156 0.172 ----- -1.245 -0.774 0.532 RESID 28 (C): -1.930 0.065 ----- -5.013 ----- -0.235 RESID 29 (C): -2.274 -0.165 ----- ----- ----- -0.101 RESID 30 (N): 4.484 -0.355 ----- ----- -3.832 0.534 RESID 31 (A): -0.652 0.122 ----- -0.020 1.029 -0.276 RESID 32 (A): -6.089 0.100 ----- -0.459 0.467 -0.165 RESID 33 (T): -6.539 0.004 ----- -1.234 0.695 0.072 RESID 34 (C): -3.108 -0.394 ----- ----- ----- 0.946 RESID 35 (K): 0.044 0.218 ----- 1.604 ----- -0.407 RESID 36 (L): -2.546 ----- ----- ----- ----- -0.037 RESID 37 (T): -3.182 -0.014 ----- -0.849 ----- 0.070 RESID 38 (P): ----- 0.207 ----- 0.522 ----- ----- RESID 39 (G): 0.719 ----- ----- 0.314 ----- 0.352 RESID 40 (S): 3.013 -0.458 ----- 1.745 -1.713 0.436 RESID 41 (Q): -0.284 -0.144 ----- -0.994 -0.460 0.886 RESID 42 (C): -6.611 -0.071 ----- -4.171 ----- 0.556 RESID 43 (N): -9.762 0.230 ----- 0.497 ----- -0.000 RESID 44 (Y): 1.936 0.426 ----- -2.089 2.054 0.337 RESID 45 (G): -3.144 ----- ----- -0.687 ----- -0.010 RESID 46 (E): 1.023 0.232 ----- -0.844 -0.561 0.654 RESID 47 (C): -4.420 0.459 ----- -2.959 15.148 1.026 RESID 48 (C): 3.289 0.679 ----- -5.753 18.662 0.275 RESID 49 (D): 6.251 0.295 ----- -1.069 -0.076 1.559 RESID 50 (Q): 5.023 0.014 ----- 0.092 0.269 0.469 RESID 51 (C): -5.824 0.341 ----- ----- 17.691 0.087 RESID 52 (R): 3.196 0.220 ----- 1.595 -0.141 0.705 RESID 53 (F): -1.312 0.622 ----- -1.220 -0.742 -0.048 RESID 54 (K): -2.691 0.154 ----- 0.918 2.345 -0.326 RESID 55 (K): -4.901 0.125 ----- -0.474 0.110 0.457 RESID 56 (A): -0.260 -0.130 ----- -0.664 -0.026 0.377 RESID 57 (G): -2.398 ----- ----- 0.250 ----- 0.006 RESID 58 (T): -2.844 -0.208 ----- 0.603 0.774 -0.141 RESID 59 (V): 3.409 0.115 ----- 1.223 -0.188 0.677 RESID 60 (C): -5.137 0.506 ----- -4.134 15.639 0.892 RESID 61 (R): 6.475 -0.323 ----- ----- ----- 0.293 RESID 62 (I): 9.350 -0.439 ----- -0.514 -2.620 0.089 RESID 63 (A): -3.260 0.081 ----- -3.139 1.220 -0.832 RESID 64 (R): 2.651 -0.096 ----- -0.045 -0.120 -0.469 RESID 65 (G): 0.217 ----- ----- -0.063 ----- 0.136 RESID 66 (D): 0.538 -0.131 ----- 0.141 -2.665 1.465 RESID 67 (W): -3.354 -0.179 ----- -0.822 -0.481 0.161 RESID 68 (N): 0.734 -0.179 ----- -0.903 -1.202 -0.406 RESID 69 (D): -0.348 0.177 ----- -2.932 -3.167 -0.452 RESID 70 (D): -0.598 0.009 ----- -1.392 0.446 -0.286 RESID 71 (Y): -5.214 0.322 ----- -0.847 -0.542 -0.357 RESID 72 (C): -2.360 0.415 ----- -5.524 7.870 0.792 RESID 73 (T): -1.919 0.015 ----- 1.256 1.726 1.227 RESID 74 (G): 0.899 ----- ----- -1.285 ----- 0.787 RESID 75 (K): -1.374 -0.429 ----- -0.499 -0.177 0.347 RESID 76 (S): -1.203 0.639 ----- 4.721 -0.739 -0.539 RESID 77 (S): 2.261 -0.255 ----- 1.623 0.616 0.764 RESID 78 (D): 0.190 0.329 ----- -1.030 -2.933 0.783 RESID 79 (C): 0.162 0.626 ----- -3.351 11.332 0.581 RESID 80 (P): ----- 0.274 ----- 0.688 -0.579 ----- RESID 81 (W): -1.204 0.268 ----- -1.850 0.801 0.656 RESID 82 (N): 9.751 0.289 ----- -0.966 2.161 -0.528 DATA CS_STAT_INFO N RMS: 4.187 ppm Count: 76 Average Difference: -0.024 +/- 4.215 ppm DATA CS_STAT_INFO HA RMS: 0.361 ppm Count: 88 Average Difference: -0.121 +/- 0.342 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.248 ppm Count: 65 Average Difference: 0.799 +/- 2.118 ppm DATA CS_STAT_INFO CB RMS: 6.126 ppm Count: 54 Average Difference: -2.103 +/- 5.808 ppm DATA CS_STAT_INFO HN RMS: 0.590 ppm Count: 76 Average Difference: -0.255 +/- 0.536 ppm ############################################################################ For conformer 42: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.820 4.820 4.508 0.312 RESID 2 (P): CA 61.900 61.900 62.411 -0.511 RESID 3 (P): HA 4.110 4.110 4.338 -0.228 RESID 3 (P): CA 63.200 63.200 62.777 0.423 RESID 3 (P): CB 30.800 30.800 30.294 0.506 RESID 4 (V): N 121.900 121.900 115.634 6.266 RESID 4 (V): HA 4.180 4.180 4.417 -0.237 RESID 4 (V): CA 62.700 62.700 58.558 4.142 RESID 4 (V): CB 31.800 31.800 33.649 -1.849 RESID 4 (V): H 8.200 8.200 8.121 0.079 RESID 5 (C): N 133.000 133.000 123.886 9.114 RESID 5 (C): HA 5.000 5.000 4.420 0.580 RESID 5 (C): CA 53.100 53.100 59.604 -6.504 RESID 5 (C): H 9.470 9.470 8.340 1.130 RESID 6 (G): N 121.200 121.200 115.898 5.302 RESID 6 (G): H 9.580 9.580 8.351 1.229 RESID 7 (N): N 120.500 120.500 118.385 2.115 RESID 7 (N): HA 4.730 4.730 4.935 -0.205 RESID 7 (N): H 8.270 8.270 7.835 0.435 RESID 8 (K): N 113.600 113.600 115.025 -1.425 RESID 8 (K): HA 3.380 3.380 3.970 -0.590 RESID 8 (K): CA 56.800 56.800 57.669 -0.869 RESID 8 (K): CB 33.000 33.000 31.095 1.905 RESID 8 (K): H 8.800 8.800 8.196 0.604 RESID 9 (I): N 119.200 119.200 117.485 1.715 RESID 9 (I): HA 4.240 4.240 4.201 0.039 RESID 9 (I): CA 59.700 59.700 59.644 0.056 RESID 9 (I): H 7.500 7.500 7.660 -0.160 RESID 10 (L): N 135.300 135.300 127.962 7.338 RESID 10 (L): HA 4.510 4.510 4.396 0.114 RESID 10 (L): CA 55.700 55.700 54.523 1.177 RESID 10 (L): H 9.270 9.270 8.771 0.499 RESID 11 (E): N 131.700 131.700 118.313 13.387 RESID 11 (E): HA 4.610 4.610 3.693 0.917 RESID 11 (E): CB 29.100 29.100 28.994 0.106 RESID 11 (E): H 9.070 9.070 8.401 0.669 RESID 12 (Q): N 120.500 120.500 117.306 3.194 RESID 12 (Q): HA 4.060 4.060 3.912 0.148 RESID 12 (Q): CA 57.800 57.800 57.934 -0.134 RESID 12 (Q): CB 29.700 29.700 27.381 2.319 RESID 12 (Q): H 8.420 8.420 8.575 -0.155 RESID 13 (G): N 113.400 113.400 106.428 6.972 RESID 13 (G): H 8.840 8.840 8.280 0.560 RESID 14 (E): N 119.900 119.900 120.375 -0.475 RESID 14 (E): HA 4.640 4.640 4.217 0.423 RESID 14 (E): CB 29.800 29.800 30.440 -0.640 RESID 14 (E): H 8.180 8.180 8.562 -0.382 RESID 15 (D): N 119.300 119.300 116.499 2.801 RESID 15 (D): HA 4.790 4.790 4.586 0.204 RESID 15 (D): H 8.790 8.790 8.024 0.766 RESID 16 (C): N 114.200 114.200 118.241 -4.041 RESID 16 (C): HA 4.400 4.400 4.618 -0.218 RESID 16 (C): CA 53.900 53.900 57.312 -3.412 RESID 16 (C): H 7.780 7.780 7.686 0.094 RESID 17 (D): N 116.500 116.500 124.793 -8.293 RESID 17 (D): HA 4.610 4.610 4.995 -0.385 RESID 17 (D): CA 55.300 55.300 52.633 2.667 RESID 17 (D): H 8.240 8.240 8.622 -0.382 RESID 18 (C): N 121.400 121.400 121.686 -0.286 RESID 18 (C): HA 5.180 5.180 4.666 0.514 RESID 18 (C): CA 54.500 54.500 59.040 -4.540 RESID 18 (C): CB 47.900 47.900 30.883 17.017 RESID 18 (C): H 9.110 9.110 8.625 0.485 RESID 19 (G): N 109.200 109.200 112.535 -3.335 RESID 19 (G): H 8.350 8.350 8.902 -0.552 RESID 20 (S): N 117.000 117.000 113.759 3.241 RESID 20 (S): HA 4.790 4.790 4.812 -0.022 RESID 20 (S): CB 62.800 62.800 65.701 -2.901 RESID 20 (S): H 8.630 8.630 7.548 1.082 RESID 21 (P): HA 4.120 4.120 4.307 -0.187 RESID 21 (P): CA 63.100 63.100 65.135 -2.035 RESID 22 (A): N 116.400 116.400 119.439 -3.039 RESID 22 (A): HA 4.190 4.190 4.347 -0.157 RESID 22 (A): CA 54.100 54.100 53.645 0.455 RESID 22 (A): CB 18.700 18.700 19.414 -0.714 RESID 22 (A): H 8.020 8.020 7.860 0.160 RESID 23 (N): N 113.600 113.600 116.694 -3.094 RESID 23 (N): HA 4.880 4.880 4.825 0.055 RESID 23 (N): CA 53.000 53.000 52.856 0.144 RESID 23 (N): CB 40.500 40.500 39.460 1.040 RESID 23 (N): H 7.620 7.620 7.531 0.089 RESID 24 (C): N 121.000 121.000 122.354 -1.354 RESID 24 (C): HA 4.770 4.770 4.316 0.454 RESID 24 (C): CB 42.600 42.600 25.208 17.392 RESID 24 (C): H 7.790 7.790 7.880 -0.090 RESID 25 (Q): N 129.500 129.500 127.407 2.093 RESID 25 (Q): HA 4.610 4.610 4.189 0.421 RESID 25 (Q): CA 55.400 55.400 55.888 -0.488 RESID 25 (Q): CB 29.700 29.700 26.999 2.701 RESID 25 (Q): H 9.270 9.270 8.511 0.759 RESID 26 (D): N 119.600 119.600 122.127 -2.527 RESID 26 (D): HA 4.890 4.890 4.833 0.057 RESID 26 (D): CB 42.700 42.700 42.876 -0.176 RESID 26 (D): H 7.670 7.670 8.436 -0.766 RESID 27 (R): N 125.100 125.100 121.649 3.451 RESID 27 (R): HA 4.230 4.230 4.115 0.115 RESID 27 (R): CA 57.600 57.600 58.697 -1.097 RESID 27 (R): CB 29.700 29.700 29.860 -0.160 RESID 27 (R): H 9.050 9.050 8.558 0.492 RESID 28 (C): N 115.300 115.300 117.981 -2.681 RESID 28 (C): HA 4.740 4.740 4.921 -0.181 RESID 28 (C): CA 52.600 52.600 58.320 -5.720 RESID 28 (C): H 7.880 7.880 8.027 -0.147 RESID 29 (C): N 118.400 118.400 120.915 -2.515 RESID 29 (C): HA 4.790 4.790 4.954 -0.164 RESID 29 (C): H 7.650 7.650 7.738 -0.088 RESID 30 (N): N 127.300 127.300 123.473 3.827 RESID 30 (N): HA 4.690 4.690 5.043 -0.353 RESID 30 (N): CB 37.600 37.600 41.619 -4.019 RESID 30 (N): H 9.040 9.040 8.517 0.523 RESID 31 (A): N 128.800 128.800 129.927 -1.127 RESID 31 (A): HA 4.310 4.310 4.158 0.152 RESID 31 (A): CA 54.200 54.200 54.646 -0.446 RESID 31 (A): CB 19.700 19.700 18.541 1.159 RESID 31 (A): H 8.510 8.510 8.828 -0.318 RESID 32 (A): N 113.300 113.300 118.866 -5.566 RESID 32 (A): HA 4.220 4.220 4.049 0.171 RESID 32 (A): CA 53.700 53.700 54.152 -0.452 RESID 32 (A): CB 19.300 19.300 18.992 0.308 RESID 32 (A): H 8.150 8.150 7.961 0.189 RESID 33 (T): N 104.100 104.100 111.659 -7.559 RESID 33 (T): HA 4.540 4.540 4.471 0.069 RESID 33 (T): CA 60.500 60.500 62.257 -1.757 RESID 33 (T): CB 70.900 70.900 70.484 0.416 RESID 33 (T): H 7.420 7.420 7.461 -0.041 RESID 34 (C): N 115.600 115.600 118.796 -3.196 RESID 34 (C): HA 3.960 3.960 4.165 -0.205 RESID 34 (C): H 8.990 8.990 8.052 0.938 RESID 35 (K): N 115.000 115.000 114.585 0.415 RESID 35 (K): HA 4.850 4.850 4.581 0.269 RESID 35 (K): CA 55.100 55.100 54.106 0.994 RESID 35 (K): H 7.310 7.310 7.734 -0.424 RESID 36 (L): N 119.000 119.000 121.021 -2.021 RESID 36 (L): H 8.630 8.630 8.614 0.016 RESID 37 (T): N 113.100 113.100 114.639 -1.539 RESID 37 (T): HA 4.250 4.250 4.372 -0.122 RESID 37 (T): CA 59.700 59.700 60.379 -0.679 RESID 37 (T): H 8.120 8.120 7.543 0.577 RESID 38 (P): HA 4.380 4.380 4.252 0.128 RESID 38 (P): CA 64.700 64.700 64.492 0.208 RESID 39 (G): N 113.100 113.100 112.166 0.934 RESID 39 (G): CA 45.100 45.100 44.748 0.352 RESID 39 (G): H 8.820 8.820 8.389 0.431 RESID 40 (S): N 117.600 117.600 116.535 1.065 RESID 40 (S): HA 4.520 4.520 5.047 -0.527 RESID 40 (S): CA 59.000 59.000 57.170 1.830 RESID 40 (S): CB 63.700 63.700 64.529 -0.829 RESID 40 (S): H 8.200 8.200 7.941 0.259 RESID 41 (Q): N 120.700 120.700 120.781 -0.081 RESID 41 (Q): HA 4.070 4.070 4.214 -0.144 RESID 41 (Q): CA 55.100 55.100 56.706 -1.606 RESID 41 (Q): CB 30.100 30.100 30.140 -0.040 RESID 41 (Q): H 9.150 9.150 8.195 0.955 RESID 42 (C): N 113.300 113.300 119.827 -6.527 RESID 42 (C): HA 4.530 4.530 4.582 -0.052 RESID 42 (C): CA 53.600 53.600 57.765 -4.165 RESID 42 (C): H 7.630 7.630 7.072 0.558 RESID 43 (N): N 115.000 115.000 124.961 -9.961 RESID 43 (N): HA 4.880 4.880 4.754 0.126 RESID 43 (N): CA 53.000 53.000 52.598 0.402 RESID 43 (N): H 8.840 8.840 9.032 -0.192 RESID 44 (Y): N 117.400 117.400 116.401 0.999 RESID 44 (Y): HA 4.920 4.920 4.550 0.370 RESID 44 (Y): CA 56.100 56.100 58.213 -2.113 RESID 44 (Y): CB 41.000 41.000 39.068 1.933 RESID 44 (Y): H 7.780 7.780 7.495 0.285 RESID 45 (G): N 109.700 109.700 112.364 -2.664 RESID 45 (G): CA 44.300 44.300 44.867 -0.567 RESID 45 (G): H 8.130 8.130 8.114 0.016 RESID 46 (E): N 120.800 120.800 120.508 0.292 RESID 46 (E): HA 4.300 4.300 4.109 0.191 RESID 46 (E): CA 58.500 58.500 59.328 -0.828 RESID 46 (E): CB 29.300 29.300 29.825 -0.524 RESID 46 (E): H 9.240 9.240 8.589 0.651 RESID 47 (C): N 112.400 112.400 117.300 -4.900 RESID 47 (C): HA 4.860 4.860 4.309 0.551 RESID 47 (C): CA 57.100 57.100 59.614 -2.514 RESID 47 (C): CB 41.200 41.200 26.146 15.054 RESID 47 (C): H 8.540 8.540 7.433 1.107 RESID 48 (C): N 123.200 123.200 119.737 3.463 RESID 48 (C): HA 5.170 5.170 4.668 0.502 RESID 48 (C): CA 54.700 54.700 59.557 -4.857 RESID 48 (C): CB 45.700 45.700 27.459 18.241 RESID 48 (C): H 7.850 7.850 7.510 0.340 RESID 49 (D): N 127.700 127.700 119.684 8.016 RESID 49 (D): HA 4.930 4.930 4.550 0.380 RESID 49 (D): CA 53.500 53.500 54.248 -0.748 RESID 49 (D): CB 42.400 42.400 42.309 0.091 RESID 49 (D): H 9.700 9.700 8.348 1.352 RESID 50 (Q): N 126.800 126.800 124.133 2.667 RESID 50 (Q): HA 3.950 3.950 3.994 -0.044 RESID 50 (Q): CA 56.800 56.800 56.819 -0.019 RESID 50 (Q): CB 26.500 26.500 27.214 -0.714 RESID 50 (Q): H 9.500 9.500 9.083 0.417 RESID 51 (C): N 105.800 105.800 113.306 -7.506 RESID 51 (C): HA 4.640 4.640 4.307 0.333 RESID 51 (C): CB 43.200 43.200 25.254 17.946 RESID 51 (C): H 8.660 8.660 8.540 0.120 RESID 52 (R): N 121.000 121.000 117.369 3.631 RESID 52 (R): HA 4.680 4.680 4.401 0.279 RESID 52 (R): CA 55.300 55.300 54.356 0.944 RESID 52 (R): CB 33.100 33.100 34.240 -1.140 RESID 52 (R): H 7.980 7.980 7.355 0.625 RESID 53 (F): N 120.300 120.300 120.537 -0.237 RESID 53 (F): HA 5.040 5.040 4.607 0.433 RESID 53 (F): CA 56.100 56.100 57.356 -1.256 RESID 53 (F): CB 38.200 38.200 39.076 -0.876 RESID 53 (F): H 8.400 8.400 8.298 0.102 RESID 54 (K): N 123.300 123.300 124.962 -1.662 RESID 54 (K): HA 4.260 4.260 4.246 0.014 RESID 54 (K): CA 57.500 57.500 56.494 1.006 RESID 54 (K): CB 34.200 34.200 32.825 1.375 RESID 54 (K): H 8.530 8.530 8.875 -0.345 RESID 55 (K): N 119.400 119.400 125.313 -5.913 RESID 55 (K): HA 4.110 4.110 4.028 0.082 RESID 55 (K): CA 56.500 56.500 56.875 -0.375 RESID 55 (K): CB 33.300 33.300 33.079 0.221 RESID 55 (K): H 8.440 8.440 8.626 -0.186 RESID 56 (A): N 126.700 126.700 128.360 -1.660 RESID 56 (A): HA 3.930 3.930 4.000 -0.070 RESID 56 (A): CA 52.900 52.900 53.634 -0.734 RESID 56 (A): CB 18.100 18.100 18.393 -0.293 RESID 56 (A): H 8.930 8.930 8.663 0.267 RESID 57 (G): N 109.300 109.300 111.385 -2.085 RESID 57 (G): CA 45.100 45.100 44.806 0.294 RESID 57 (G): H 8.460 8.460 8.474 -0.014 RESID 58 (T): N 117.200 117.200 120.350 -3.150 RESID 58 (T): HA 4.260 4.260 4.394 -0.134 RESID 58 (T): CA 63.300 63.300 63.491 -0.191 RESID 58 (T): CB 69.600 69.600 69.089 0.511 RESID 58 (T): H 7.660 7.660 7.767 -0.107 RESID 59 (V): N 130.400 130.400 127.496 2.904 RESID 59 (V): HA 3.900 3.900 3.661 0.239 RESID 59 (V): CA 64.400 64.400 62.599 1.801 RESID 59 (V): CB 31.900 31.900 31.626 0.274 RESID 59 (V): H 9.190 9.190 8.675 0.515 RESID 60 (C): N 121.800 121.800 125.526 -3.726 RESID 60 (C): HA 5.050 5.050 4.592 0.458 RESID 60 (C): CA 54.400 54.400 57.937 -3.537 RESID 60 (C): CB 43.000 43.000 28.200 14.800 RESID 60 (C): H 9.130 9.130 8.230 0.900 RESID 61 (R): N 124.100 124.100 118.954 5.146 RESID 61 (R): HA 4.360 4.360 4.665 -0.305 RESID 61 (R): H 7.580 7.580 7.263 0.317 RESID 62 (I): N 126.200 126.200 117.392 8.808 RESID 62 (I): HA 4.090 4.090 4.545 -0.455 RESID 62 (I): CA 60.300 60.300 60.625 -0.325 RESID 62 (I): CB 38.700 38.700 40.752 -2.052 RESID 62 (I): H 8.490 8.490 8.499 -0.009 RESID 63 (A): N 129.400 129.400 132.750 -3.350 RESID 63 (A): HA 4.310 4.310 4.315 -0.005 RESID 63 (A): CA 51.900 51.900 55.109 -3.209 RESID 63 (A): CB 20.600 20.600 19.515 1.085 RESID 63 (A): H 8.100 8.100 9.023 -0.923 RESID 64 (R): N 120.500 120.500 117.966 2.534 RESID 64 (R): HA 4.290 4.290 4.400 -0.110 RESID 64 (R): CA 56.200 56.200 56.275 -0.075 RESID 64 (R): CB 30.500 30.500 30.603 -0.103 RESID 64 (R): H 8.140 8.140 8.632 -0.492 RESID 65 (G): N 110.500 110.500 110.093 0.407 RESID 65 (G): CA 45.100 45.100 45.180 -0.080 RESID 65 (G): H 8.040 8.040 7.904 0.136 RESID 66 (D): N 120.700 120.700 120.162 0.538 RESID 66 (D): HA 4.610 4.610 4.697 -0.087 RESID 66 (D): CA 53.300 53.300 53.155 0.145 RESID 66 (D): CB 37.600 37.600 40.251 -2.651 RESID 66 (D): H 8.380 8.380 6.874 1.506 RESID 67 (W): N 120.100 120.100 123.631 -3.531 RESID 67 (W): HA 4.760 4.760 4.901 -0.141 RESID 67 (W): CA 57.200 57.200 58.007 -0.807 RESID 67 (W): CB 29.100 29.100 29.471 -0.371 RESID 67 (W): H 7.950 7.950 7.817 0.133 RESID 68 (N): N 118.400 118.400 118.241 0.159 RESID 68 (N): HA 4.790 4.790 4.968 -0.178 RESID 68 (N): CA 52.800 52.800 53.546 -0.746 RESID 68 (N): CB 39.300 39.300 40.423 -1.123 RESID 68 (N): H 8.180 8.180 8.659 -0.479 RESID 69 (D): N 118.500 118.500 118.613 -0.113 RESID 69 (D): HA 4.620 4.620 4.439 0.181 RESID 69 (D): CA 53.200 53.200 56.094 -2.894 RESID 69 (D): CB 38.000 38.000 41.093 -3.093 RESID 69 (D): H 8.130 8.130 8.527 -0.397 RESID 70 (D): N 120.500 120.500 121.119 -0.619 RESID 70 (D): HA 5.100 5.100 4.811 0.289 RESID 70 (D): CA 52.500 52.500 54.237 -1.737 RESID 70 (D): CB 42.600 42.600 41.940 0.660 RESID 70 (D): H 8.140 8.140 8.413 -0.273 RESID 71 (Y): N 118.900 118.900 123.822 -4.922 RESID 71 (Y): HA 5.210 5.210 4.861 0.349 RESID 71 (Y): CA 56.300 56.300 57.193 -0.893 RESID 71 (Y): CB 42.200 42.200 42.738 -0.538 RESID 71 (Y): H 8.450 8.450 8.406 0.044 RESID 72 (C): N 119.800 119.800 122.716 -2.916 RESID 72 (C): HA 4.900 4.900 4.496 0.404 RESID 72 (C): CA 53.400 53.400 58.920 -5.520 RESID 72 (C): CB 37.200 37.200 29.327 7.873 RESID 72 (C): H 9.330 9.330 8.560 0.770 RESID 73 (T): N 112.700 112.700 115.129 -2.429 RESID 73 (T): HA 4.440 4.440 4.417 0.023 RESID 73 (T): CA 62.300 62.300 61.389 0.911 RESID 73 (T): CB 71.300 71.300 69.718 1.582 RESID 73 (T): H 9.980 9.980 8.456 1.524 RESID 74 (G): N 111.500 111.500 111.616 -0.116 RESID 74 (G): CA 45.300 45.300 46.659 -1.359 RESID 74 (G): H 8.530 8.530 7.787 0.743 RESID 75 (K): N 115.800 115.800 116.581 -0.781 RESID 75 (K): HA 4.090 4.090 4.570 -0.480 RESID 75 (K): CA 55.100 55.100 55.434 -0.334 RESID 75 (K): CB 34.200 34.200 34.297 -0.097 RESID 75 (K): H 7.880 7.880 7.468 0.412 RESID 76 (S): N 111.000 111.000 111.894 -0.894 RESID 76 (S): HA 4.200 4.200 3.505 0.695 RESID 76 (S): CA 61.300 61.300 56.497 4.803 RESID 76 (S): CB 64.300 64.300 63.535 0.765 RESID 76 (S): H 6.510 6.510 6.784 -0.274 RESID 77 (S): N 117.300 117.300 115.675 1.625 RESID 77 (S): HA 4.210 4.210 4.476 -0.266 RESID 77 (S): CA 59.800 59.800 58.249 1.551 RESID 77 (S): CB 64.400 64.400 63.804 0.596 RESID 77 (S): H 9.070 9.070 8.262 0.808 RESID 78 (D): N 122.100 122.100 122.560 -0.460 RESID 78 (D): HA 4.950 4.950 4.705 0.244 RESID 78 (D): CA 52.400 52.400 54.734 -2.334 RESID 78 (D): CB 40.800 40.800 43.815 -3.015 RESID 78 (D): H 8.340 8.340 7.474 0.866 RESID 79 (C): N 122.300 122.300 123.328 -1.028 RESID 79 (C): HA 5.320 5.320 4.725 0.595 RESID 79 (C): CA 52.000 52.000 56.051 -4.051 RESID 79 (C): CB 39.300 39.300 26.356 12.944 RESID 79 (C): H 9.010 9.010 8.579 0.431 RESID 80 (P): HA 4.420 4.420 4.091 0.329 RESID 80 (P): CA 63.500 63.500 62.890 0.610 RESID 80 (P): CB 32.400 32.400 32.405 -0.005 RESID 81 (W): N 120.500 120.500 122.880 -2.380 RESID 81 (W): HA 4.550 4.550 4.078 0.472 RESID 81 (W): CA 56.400 56.400 58.650 -2.250 RESID 81 (W): CB 29.500 29.500 28.320 1.180 RESID 81 (W): H 8.400 8.400 7.484 0.916 RESID 82 (N): N 120.400 120.400 113.843 6.557 RESID 82 (N): HA 4.750 4.750 4.543 0.207 RESID 82 (N): CA 53.100 53.100 53.795 -0.696 RESID 82 (N): CB 39.000 39.000 37.352 1.648 RESID 82 (N): H 8.040 8.040 8.195 -0.155 N HA C CA CB H RESID 3 (P): ----- -0.228 ----- 0.423 0.506 ----- RESID 4 (V): 6.266 -0.237 ----- 4.142 -1.849 0.079 RESID 5 (C): 9.114 0.580 ----- -6.504 ----- 1.130 RESID 6 (G): 5.302 ----- ----- ----- ----- 1.229 RESID 7 (N): 2.115 -0.205 ----- ----- ----- 0.435 RESID 8 (K): -1.425 -0.590 ----- -0.869 1.905 0.604 RESID 9 (I): 1.715 0.039 ----- 0.056 ----- -0.160 RESID 10 (L): 7.338 0.114 ----- 1.177 ----- 0.499 RESID 11 (E): 13.387 0.917 ----- ----- 0.106 0.669 RESID 12 (Q): 3.194 0.148 ----- -0.134 2.319 -0.155 RESID 13 (G): 6.972 ----- ----- ----- ----- 0.560 RESID 14 (E): -0.475 0.423 ----- ----- -0.640 -0.382 RESID 15 (D): 2.801 0.204 ----- ----- ----- 0.766 RESID 16 (C): -4.041 -0.218 ----- -3.412 ----- 0.094 RESID 17 (D): -8.293 -0.385 ----- 2.667 ----- -0.382 RESID 18 (C): -0.286 0.514 ----- -4.540 17.017 0.485 RESID 19 (G): -3.335 ----- ----- ----- ----- -0.552 RESID 20 (S): 3.241 -0.022 ----- ----- -2.901 1.082 RESID 21 (P): ----- -0.187 ----- -2.035 ----- ----- RESID 22 (A): -3.039 -0.157 ----- 0.455 -0.714 0.160 RESID 23 (N): -3.094 0.055 ----- 0.144 1.040 0.089 RESID 24 (C): -1.354 0.454 ----- ----- 17.392 -0.090 RESID 25 (Q): 2.093 0.421 ----- -0.488 2.701 0.759 RESID 26 (D): -2.527 0.057 ----- ----- -0.176 -0.766 RESID 27 (R): 3.451 0.115 ----- -1.097 -0.160 0.492 RESID 28 (C): -2.681 -0.181 ----- -5.720 ----- -0.147 RESID 29 (C): -2.515 -0.164 ----- ----- ----- -0.088 RESID 30 (N): 3.827 -0.353 ----- ----- -4.019 0.523 RESID 31 (A): -1.127 0.152 ----- -0.446 1.159 -0.318 RESID 32 (A): -5.566 0.171 ----- -0.452 0.308 0.189 RESID 33 (T): -7.559 0.069 ----- -1.757 0.416 -0.041 RESID 34 (C): -3.196 -0.205 ----- ----- ----- 0.938 RESID 35 (K): 0.415 0.269 ----- 0.994 ----- -0.424 RESID 36 (L): -2.021 ----- ----- ----- ----- 0.016 RESID 37 (T): -1.539 -0.122 ----- -0.679 ----- 0.577 RESID 38 (P): ----- 0.128 ----- 0.208 ----- ----- RESID 39 (G): 0.934 ----- ----- 0.352 ----- 0.431 RESID 40 (S): 1.065 -0.527 ----- 1.830 -0.829 0.259 RESID 41 (Q): -0.081 -0.144 ----- -1.606 -0.040 0.955 RESID 42 (C): -6.527 -0.052 ----- -4.165 ----- 0.558 RESID 43 (N): -9.961 0.126 ----- 0.402 ----- -0.192 RESID 44 (Y): 0.999 0.370 ----- -2.113 1.933 0.285 RESID 45 (G): -2.664 ----- ----- -0.567 ----- 0.016 RESID 46 (E): 0.292 0.191 ----- -0.828 -0.524 0.651 RESID 47 (C): -4.900 0.551 ----- -2.514 15.054 1.107 RESID 48 (C): 3.463 0.502 ----- -4.857 18.241 0.340 RESID 49 (D): 8.016 0.380 ----- -0.748 0.091 1.352 RESID 50 (Q): 2.667 -0.044 ----- -0.019 -0.714 0.417 RESID 51 (C): -7.506 0.333 ----- ----- 17.946 0.120 RESID 52 (R): 3.631 0.279 ----- 0.944 -1.140 0.625 RESID 53 (F): -0.237 0.433 ----- -1.256 -0.876 0.102 RESID 54 (K): -1.662 0.014 ----- 1.006 1.375 -0.345 RESID 55 (K): -5.913 0.082 ----- -0.375 0.221 -0.186 RESID 56 (A): -1.660 -0.070 ----- -0.734 -0.293 0.267 RESID 57 (G): -2.085 ----- ----- 0.294 ----- -0.014 RESID 58 (T): -3.150 -0.134 ----- -0.191 0.511 -0.107 RESID 59 (V): 2.904 0.239 ----- 1.801 0.274 0.515 RESID 60 (C): -3.726 0.458 ----- -3.537 14.800 0.900 RESID 61 (R): 5.146 -0.305 ----- ----- ----- 0.317 RESID 62 (I): 8.808 -0.455 ----- -0.325 -2.052 -0.009 RESID 63 (A): -3.350 -0.005 ----- -3.209 1.085 -0.923 RESID 64 (R): 2.534 -0.110 ----- -0.075 -0.103 -0.492 RESID 65 (G): 0.407 ----- ----- -0.080 ----- 0.136 RESID 66 (D): 0.538 -0.087 ----- 0.145 -2.651 1.506 RESID 67 (W): -3.531 -0.141 ----- -0.807 -0.371 0.133 RESID 68 (N): 0.159 -0.178 ----- -0.746 -1.123 -0.479 RESID 69 (D): -0.113 0.181 ----- -2.894 -3.093 -0.397 RESID 70 (D): -0.619 0.289 ----- -1.737 0.660 -0.273 RESID 71 (Y): -4.922 0.349 ----- -0.893 -0.538 0.044 RESID 72 (C): -2.916 0.404 ----- -5.520 7.873 0.770 RESID 73 (T): -2.429 0.023 ----- 0.911 1.582 1.524 RESID 74 (G): -0.116 ----- ----- -1.359 ----- 0.743 RESID 75 (K): -0.781 -0.480 ----- -0.334 -0.097 0.412 RESID 76 (S): -0.894 0.695 ----- 4.803 0.765 -0.274 RESID 77 (S): 1.625 -0.266 ----- 1.551 0.596 0.808 RESID 78 (D): -0.460 0.244 ----- -2.334 -3.015 0.866 RESID 79 (C): -1.028 0.595 ----- -4.051 12.944 0.431 RESID 80 (P): ----- 0.329 ----- 0.610 -0.005 ----- RESID 81 (W): -2.380 0.472 ----- -2.250 1.180 0.916 RESID 82 (N): 6.557 0.207 ----- -0.696 1.648 -0.155 DATA CS_STAT_INFO N RMS: 4.258 ppm Count: 76 Average Difference: 0.088 +/- 4.286 ppm DATA CS_STAT_INFO HA RMS: 0.360 ppm Count: 88 Average Difference: -0.123 +/- 0.340 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.270 ppm Count: 65 Average Difference: 0.839 +/- 2.125 ppm DATA CS_STAT_INFO CB RMS: 6.117 ppm Count: 54 Average Difference: -2.143 +/- 5.783 ppm DATA CS_STAT_INFO HN RMS: 0.602 ppm Count: 76 Average Difference: -0.283 +/- 0.534 ppm ############################################################################ For conformer 43: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.820 4.820 4.772 0.048 RESID 2 (P): CA 61.900 61.900 61.736 0.165 RESID 3 (P): HA 4.110 4.110 4.529 -0.419 RESID 3 (P): CA 63.200 63.200 61.961 1.239 RESID 3 (P): CB 30.800 30.800 31.748 -0.948 RESID 4 (V): N 121.900 121.900 120.357 1.543 RESID 4 (V): HA 4.180 4.180 4.379 -0.199 RESID 4 (V): CA 62.700 62.700 60.252 2.448 RESID 4 (V): CB 31.800 31.800 33.202 -1.402 RESID 4 (V): H 8.200 8.200 7.606 0.594 RESID 5 (C): N 133.000 133.000 128.320 4.680 RESID 5 (C): HA 5.000 5.000 4.483 0.517 RESID 5 (C): CA 53.100 53.100 60.236 -7.136 RESID 5 (C): H 9.470 9.470 8.890 0.580 RESID 6 (G): N 121.200 121.200 116.998 4.202 RESID 6 (G): H 9.580 9.580 9.173 0.407 RESID 7 (N): N 120.500 120.500 117.670 2.830 RESID 7 (N): HA 4.730 4.730 4.781 -0.051 RESID 7 (N): H 8.270 8.270 8.034 0.236 RESID 8 (K): N 113.600 113.600 117.049 -3.449 RESID 8 (K): HA 3.380 3.380 4.003 -0.623 RESID 8 (K): CA 56.800 56.800 57.947 -1.147 RESID 8 (K): CB 33.000 33.000 31.503 1.497 RESID 8 (K): H 8.800 8.800 7.767 1.033 RESID 9 (I): N 119.200 119.200 119.459 -0.259 RESID 9 (I): HA 4.240 4.240 4.285 -0.045 RESID 9 (I): CA 59.700 59.700 58.530 1.170 RESID 9 (I): H 7.500 7.500 7.656 -0.156 RESID 10 (L): N 135.300 135.300 126.259 9.041 RESID 10 (L): HA 4.510 4.510 4.648 -0.138 RESID 10 (L): CA 55.700 55.700 54.660 1.040 RESID 10 (L): H 9.270 9.270 8.785 0.485 RESID 11 (E): N 131.700 131.700 120.316 11.384 RESID 11 (E): HA 4.610 4.610 4.487 0.123 RESID 11 (E): CB 29.100 29.100 31.759 -2.659 RESID 11 (E): H 9.070 9.070 8.127 0.943 RESID 12 (Q): N 120.500 120.500 121.198 -0.698 RESID 12 (Q): HA 4.060 4.060 4.194 -0.134 RESID 12 (Q): CA 57.800 57.800 55.279 2.521 RESID 12 (Q): CB 29.700 29.700 26.889 2.811 RESID 12 (Q): H 8.420 8.420 8.075 0.345 RESID 13 (G): N 113.400 113.400 111.656 1.744 RESID 13 (G): H 8.840 8.840 8.718 0.122 RESID 14 (E): N 119.900 119.900 117.156 2.744 RESID 14 (E): HA 4.640 4.640 4.313 0.327 RESID 14 (E): CB 29.800 29.800 30.375 -0.575 RESID 14 (E): H 8.180 8.180 8.185 -0.005 RESID 15 (D): N 119.300 119.300 116.362 2.938 RESID 15 (D): HA 4.790 4.790 4.440 0.350 RESID 15 (D): H 8.790 8.790 8.760 0.030 RESID 16 (C): N 114.200 114.200 116.755 -2.555 RESID 16 (C): HA 4.400 4.400 4.524 -0.124 RESID 16 (C): CA 53.900 53.900 58.561 -4.661 RESID 16 (C): H 7.780 7.780 7.930 -0.150 RESID 17 (D): N 116.500 116.500 120.639 -4.139 RESID 17 (D): HA 4.610 4.610 5.025 -0.415 RESID 17 (D): CA 55.300 55.300 52.835 2.465 RESID 17 (D): H 8.240 8.240 8.014 0.226 RESID 18 (C): N 121.400 121.400 119.921 1.479 RESID 18 (C): HA 5.180 5.180 4.741 0.439 RESID 18 (C): CA 54.500 54.500 58.716 -4.216 RESID 18 (C): CB 47.900 47.900 30.832 17.068 RESID 18 (C): H 9.110 9.110 8.563 0.547 RESID 19 (G): N 109.200 109.200 110.416 -1.216 RESID 19 (G): H 8.350 8.350 8.725 -0.375 RESID 20 (S): N 117.000 117.000 114.691 2.309 RESID 20 (S): HA 4.790 4.790 4.756 0.034 RESID 20 (S): CB 62.800 62.800 64.759 -1.959 RESID 20 (S): H 8.630 8.630 7.667 0.963 RESID 21 (P): HA 4.120 4.120 4.228 -0.108 RESID 21 (P): CA 63.100 63.100 65.569 -2.469 RESID 22 (A): N 116.400 116.400 117.017 -0.617 RESID 22 (A): HA 4.190 4.190 4.353 -0.163 RESID 22 (A): CA 54.100 54.100 53.646 0.454 RESID 22 (A): CB 18.700 18.700 19.353 -0.653 RESID 22 (A): H 8.020 8.020 7.931 0.089 RESID 23 (N): N 113.600 113.600 116.077 -2.477 RESID 23 (N): HA 4.880 4.880 4.852 0.028 RESID 23 (N): CA 53.000 53.000 52.343 0.657 RESID 23 (N): CB 40.500 40.500 39.141 1.359 RESID 23 (N): H 7.620 7.620 8.087 -0.467 RESID 24 (C): N 121.000 121.000 122.015 -1.015 RESID 24 (C): HA 4.770 4.770 4.352 0.418 RESID 24 (C): CB 42.600 42.600 25.423 17.177 RESID 24 (C): H 7.790 7.790 8.062 -0.272 RESID 25 (Q): N 129.500 129.500 127.235 2.265 RESID 25 (Q): HA 4.610 4.610 4.309 0.301 RESID 25 (Q): CA 55.400 55.400 55.532 -0.132 RESID 25 (Q): CB 29.700 29.700 27.314 2.386 RESID 25 (Q): H 9.270 9.270 8.396 0.874 RESID 26 (D): N 119.600 119.600 121.618 -2.018 RESID 26 (D): HA 4.890 4.890 4.856 0.034 RESID 26 (D): CB 42.700 42.700 42.950 -0.250 RESID 26 (D): H 7.670 7.670 7.898 -0.228 RESID 27 (R): N 125.100 125.100 122.035 3.065 RESID 27 (R): HA 4.230 4.230 4.138 0.092 RESID 27 (R): CA 57.600 57.600 58.089 -0.489 RESID 27 (R): CB 29.700 29.700 29.357 0.343 RESID 27 (R): H 9.050 9.050 8.606 0.444 RESID 28 (C): N 115.300 115.300 114.741 0.559 RESID 28 (C): HA 4.740 4.740 4.838 -0.098 RESID 28 (C): CA 52.600 52.600 58.837 -6.237 RESID 28 (C): H 7.880 7.880 7.746 0.134 RESID 29 (C): N 118.400 118.400 118.707 -0.307 RESID 29 (C): HA 4.790 4.790 4.903 -0.113 RESID 29 (C): H 7.650 7.650 7.750 -0.100 RESID 30 (N): N 127.300 127.300 121.568 5.732 RESID 30 (N): HA 4.690 4.690 5.041 -0.351 RESID 30 (N): CB 37.600 37.600 41.961 -4.361 RESID 30 (N): H 9.040 9.040 8.438 0.602 RESID 31 (A): N 128.800 128.800 129.819 -1.019 RESID 31 (A): HA 4.310 4.310 4.658 -0.348 RESID 31 (A): CA 54.200 54.200 54.371 -0.171 RESID 31 (A): CB 19.700 19.700 18.839 0.861 RESID 31 (A): H 8.510 8.510 8.742 -0.232 RESID 32 (A): N 113.300 113.300 118.809 -5.509 RESID 32 (A): HA 4.220 4.220 4.058 0.162 RESID 32 (A): CA 53.700 53.700 53.987 -0.287 RESID 32 (A): CB 19.300 19.300 18.831 0.469 RESID 32 (A): H 8.150 8.150 8.094 0.056 RESID 33 (T): N 104.100 104.100 110.465 -6.365 RESID 33 (T): HA 4.540 4.540 4.458 0.082 RESID 33 (T): CA 60.500 60.500 61.713 -1.213 RESID 33 (T): CB 70.900 70.900 70.282 0.618 RESID 33 (T): H 7.420 7.420 7.268 0.152 RESID 34 (C): N 115.600 115.600 120.777 -5.177 RESID 34 (C): HA 3.960 3.960 4.322 -0.362 RESID 34 (C): H 8.990 8.990 8.080 0.910 RESID 35 (K): N 115.000 115.000 115.818 -0.818 RESID 35 (K): HA 4.850 4.850 5.019 -0.169 RESID 35 (K): CA 55.100 55.100 54.798 0.302 RESID 35 (K): H 7.310 7.310 7.738 -0.428 RESID 36 (L): N 119.000 119.000 121.699 -2.699 RESID 36 (L): H 8.630 8.630 8.764 -0.134 RESID 37 (T): N 113.100 113.100 115.380 -2.280 RESID 37 (T): HA 4.250 4.250 4.730 -0.480 RESID 37 (T): CA 59.700 59.700 59.043 0.657 RESID 37 (T): H 8.120 8.120 8.564 -0.444 RESID 38 (P): HA 4.380 4.380 4.212 0.168 RESID 38 (P): CA 64.700 64.700 64.203 0.497 RESID 39 (G): N 113.100 113.100 112.810 0.290 RESID 39 (G): CA 45.100 45.100 44.902 0.198 RESID 39 (G): H 8.820 8.820 8.453 0.367 RESID 40 (S): N 117.600 117.600 117.769 -0.169 RESID 40 (S): HA 4.520 4.520 4.779 -0.259 RESID 40 (S): CA 59.000 59.000 58.088 0.912 RESID 40 (S): CB 63.700 63.700 63.602 0.098 RESID 40 (S): H 8.200 8.200 7.976 0.224 RESID 41 (Q): N 120.700 120.700 124.655 -3.955 RESID 41 (Q): HA 4.070 4.070 4.265 -0.195 RESID 41 (Q): CA 55.100 55.100 55.525 -0.425 RESID 41 (Q): CB 30.100 30.100 29.608 0.492 RESID 41 (Q): H 9.150 9.150 8.868 0.282 RESID 42 (C): N 113.300 113.300 113.423 -0.123 RESID 42 (C): HA 4.530 4.530 4.257 0.273 RESID 42 (C): CA 53.600 53.600 58.628 -5.028 RESID 42 (C): H 7.630 7.630 7.499 0.131 RESID 43 (N): N 115.000 115.000 119.302 -4.302 RESID 43 (N): HA 4.880 4.880 4.384 0.496 RESID 43 (N): CA 53.000 53.000 55.216 -2.216 RESID 43 (N): H 8.840 8.840 8.794 0.046 RESID 44 (Y): N 117.400 117.400 114.213 3.187 RESID 44 (Y): HA 4.920 4.920 4.633 0.287 RESID 44 (Y): CA 56.100 56.100 57.486 -1.386 RESID 44 (Y): CB 41.000 41.000 39.928 1.071 RESID 44 (Y): H 7.780 7.780 7.880 -0.100 RESID 45 (G): N 109.700 109.700 110.136 -0.436 RESID 45 (G): CA 44.300 44.300 44.734 -0.435 RESID 45 (G): H 8.130 8.130 7.783 0.347 RESID 46 (E): N 120.800 120.800 119.341 1.459 RESID 46 (E): HA 4.300 4.300 4.085 0.215 RESID 46 (E): CA 58.500 58.500 60.171 -1.671 RESID 46 (E): CB 29.300 29.300 30.051 -0.751 RESID 46 (E): H 9.240 9.240 8.567 0.673 RESID 47 (C): N 112.400 112.400 117.008 -4.608 RESID 47 (C): HA 4.860 4.860 4.636 0.224 RESID 47 (C): CA 57.100 57.100 59.874 -2.774 RESID 47 (C): CB 41.200 41.200 26.205 14.995 RESID 47 (C): H 8.540 8.540 7.370 1.170 RESID 48 (C): N 123.200 123.200 120.612 2.588 RESID 48 (C): HA 5.170 5.170 4.426 0.744 RESID 48 (C): CA 54.700 54.700 60.609 -5.909 RESID 48 (C): CB 45.700 45.700 27.155 18.545 RESID 48 (C): H 7.850 7.850 8.035 -0.185 RESID 49 (D): N 127.700 127.700 126.641 1.059 RESID 49 (D): HA 4.930 4.930 4.800 0.130 RESID 49 (D): CA 53.500 53.500 54.011 -0.511 RESID 49 (D): CB 42.400 42.400 42.606 -0.206 RESID 49 (D): H 9.700 9.700 8.263 1.437 RESID 50 (Q): N 126.800 126.800 121.857 4.943 RESID 50 (Q): HA 3.950 3.950 3.967 -0.017 RESID 50 (Q): CA 56.800 56.800 56.898 -0.098 RESID 50 (Q): CB 26.500 26.500 26.124 0.376 RESID 50 (Q): H 9.500 9.500 9.026 0.474 RESID 51 (C): N 105.800 105.800 113.266 -7.466 RESID 51 (C): HA 4.640 4.640 4.142 0.498 RESID 51 (C): CB 43.200 43.200 25.441 17.759 RESID 51 (C): H 8.660 8.660 8.569 0.091 RESID 52 (R): N 121.000 121.000 117.773 3.227 RESID 52 (R): HA 4.680 4.680 4.422 0.258 RESID 52 (R): CA 55.300 55.300 54.411 0.889 RESID 52 (R): CB 33.100 33.100 34.180 -1.080 RESID 52 (R): H 7.980 7.980 7.122 0.858 RESID 53 (F): N 120.300 120.300 123.449 -3.149 RESID 53 (F): HA 5.040 5.040 4.562 0.478 RESID 53 (F): CA 56.100 56.100 57.647 -1.547 RESID 53 (F): CB 38.200 38.200 39.157 -0.957 RESID 53 (F): H 8.400 8.400 8.469 -0.069 RESID 54 (K): N 123.300 123.300 125.468 -2.168 RESID 54 (K): HA 4.260 4.260 4.225 0.035 RESID 54 (K): CA 57.500 57.500 56.271 1.229 RESID 54 (K): CB 34.200 34.200 32.837 1.363 RESID 54 (K): H 8.530 8.530 8.917 -0.387 RESID 55 (K): N 119.400 119.400 125.318 -5.918 RESID 55 (K): HA 4.110 4.110 4.033 0.077 RESID 55 (K): CA 56.500 56.500 56.688 -0.188 RESID 55 (K): CB 33.300 33.300 33.349 -0.049 RESID 55 (K): H 8.440 8.440 8.611 -0.171 RESID 56 (A): N 126.700 126.700 127.489 -0.789 RESID 56 (A): HA 3.930 3.930 3.953 -0.023 RESID 56 (A): CA 52.900 52.900 53.592 -0.692 RESID 56 (A): CB 18.100 18.100 18.700 -0.600 RESID 56 (A): H 8.930 8.930 8.680 0.250 RESID 57 (G): N 109.300 109.300 111.123 -1.823 RESID 57 (G): CA 45.100 45.100 44.825 0.275 RESID 57 (G): H 8.460 8.460 8.423 0.037 RESID 58 (T): N 117.200 117.200 119.898 -2.698 RESID 58 (T): HA 4.260 4.260 4.497 -0.237 RESID 58 (T): CA 63.300 63.300 62.962 0.338 RESID 58 (T): CB 69.600 69.600 69.087 0.513 RESID 58 (T): H 7.660 7.660 7.768 -0.108 RESID 59 (V): N 130.400 130.400 126.135 4.265 RESID 59 (V): HA 3.900 3.900 4.142 -0.242 RESID 59 (V): CA 64.400 64.400 62.252 2.148 RESID 59 (V): CB 31.900 31.900 32.158 -0.258 RESID 59 (V): H 9.190 9.190 8.778 0.412 RESID 60 (C): N 121.800 121.800 125.540 -3.740 RESID 60 (C): HA 5.050 5.050 4.585 0.465 RESID 60 (C): CA 54.400 54.400 58.061 -3.661 RESID 60 (C): CB 43.000 43.000 27.563 15.437 RESID 60 (C): H 9.130 9.130 8.195 0.935 RESID 61 (R): N 124.100 124.100 119.231 4.869 RESID 61 (R): HA 4.360 4.360 4.579 -0.219 RESID 61 (R): H 7.580 7.580 7.414 0.166 RESID 62 (I): N 126.200 126.200 117.757 8.443 RESID 62 (I): HA 4.090 4.090 4.497 -0.407 RESID 62 (I): CA 60.300 60.300 61.301 -1.001 RESID 62 (I): CB 38.700 38.700 40.828 -2.128 RESID 62 (I): H 8.490 8.490 8.447 0.043 RESID 63 (A): N 129.400 129.400 132.000 -2.600 RESID 63 (A): HA 4.310 4.310 4.435 -0.125 RESID 63 (A): CA 51.900 51.900 53.961 -2.061 RESID 63 (A): CB 20.600 20.600 19.603 0.997 RESID 63 (A): H 8.100 8.100 9.110 -1.010 RESID 64 (R): N 120.500 120.500 115.482 5.018 RESID 64 (R): HA 4.290 4.290 4.405 -0.115 RESID 64 (R): CA 56.200 56.200 57.195 -0.995 RESID 64 (R): CB 30.500 30.500 30.998 -0.498 RESID 64 (R): H 8.140 8.140 9.098 -0.958 RESID 65 (G): N 110.500 110.500 107.818 2.682 RESID 65 (G): CA 45.100 45.100 44.878 0.222 RESID 65 (G): H 8.040 8.040 7.984 0.056 RESID 66 (D): N 120.700 120.700 118.412 2.288 RESID 66 (D): HA 4.610 4.610 4.331 0.279 RESID 66 (D): CA 53.300 53.300 54.320 -1.020 RESID 66 (D): CB 37.600 37.600 39.556 -1.956 RESID 66 (D): H 8.380 8.380 7.265 1.115 RESID 67 (W): N 120.100 120.100 122.473 -2.373 RESID 67 (W): HA 4.760 4.760 4.845 -0.085 RESID 67 (W): CA 57.200 57.200 57.915 -0.715 RESID 67 (W): CB 29.100 29.100 28.950 0.150 RESID 67 (W): H 7.950 7.950 7.958 -0.008 RESID 68 (N): N 118.400 118.400 118.563 -0.163 RESID 68 (N): HA 4.790 4.790 4.786 0.004 RESID 68 (N): CA 52.800 52.800 53.534 -0.734 RESID 68 (N): CB 39.300 39.300 39.368 -0.068 RESID 68 (N): H 8.180 8.180 8.430 -0.250 RESID 69 (D): N 118.500 118.500 118.075 0.425 RESID 69 (D): HA 4.620 4.620 4.438 0.182 RESID 69 (D): CA 53.200 53.200 56.227 -3.027 RESID 69 (D): CB 38.000 38.000 41.179 -3.179 RESID 69 (D): H 8.130 8.130 8.249 -0.119 RESID 70 (D): N 120.500 120.500 120.907 -0.407 RESID 70 (D): HA 5.100 5.100 5.386 -0.286 RESID 70 (D): CA 52.500 52.500 52.833 -0.333 RESID 70 (D): CB 42.600 42.600 42.871 -0.271 RESID 70 (D): H 8.140 8.140 8.105 0.035 RESID 71 (Y): N 118.900 118.900 123.717 -4.817 RESID 71 (Y): HA 5.210 5.210 5.196 0.014 RESID 71 (Y): CA 56.300 56.300 57.021 -0.721 RESID 71 (Y): CB 42.200 42.200 42.813 -0.613 RESID 71 (Y): H 8.450 8.450 8.289 0.161 RESID 72 (C): N 119.800 119.800 121.495 -1.695 RESID 72 (C): HA 4.900 4.900 4.495 0.405 RESID 72 (C): CA 53.400 53.400 60.335 -6.935 RESID 72 (C): CB 37.200 37.200 28.618 8.582 RESID 72 (C): H 9.330 9.330 9.065 0.265 RESID 73 (T): N 112.700 112.700 112.840 -0.140 RESID 73 (T): HA 4.440 4.440 4.409 0.031 RESID 73 (T): CA 62.300 62.300 62.637 -0.337 RESID 73 (T): CB 71.300 71.300 70.323 0.977 RESID 73 (T): H 9.980 9.980 8.723 1.257 RESID 74 (G): N 111.500 111.500 111.890 -0.390 RESID 74 (G): CA 45.300 45.300 46.445 -1.145 RESID 74 (G): H 8.530 8.530 8.434 0.096 RESID 75 (K): N 115.800 115.800 117.778 -1.978 RESID 75 (K): HA 4.090 4.090 4.668 -0.578 RESID 75 (K): CA 55.100 55.100 55.792 -0.692 RESID 75 (K): CB 34.200 34.200 34.018 0.182 RESID 75 (K): H 7.880 7.880 7.629 0.251 RESID 76 (S): N 111.000 111.000 113.404 -2.404 RESID 76 (S): HA 4.200 4.200 4.177 0.023 RESID 76 (S): CA 61.300 61.300 57.066 4.234 RESID 76 (S): CB 64.300 64.300 65.030 -0.730 RESID 76 (S): H 6.510 6.510 6.897 -0.387 RESID 77 (S): N 117.300 117.300 115.025 2.275 RESID 77 (S): HA 4.210 4.210 4.090 0.120 RESID 77 (S): CA 59.800 59.800 57.983 1.817 RESID 77 (S): CB 64.400 64.400 63.465 0.935 RESID 77 (S): H 9.070 9.070 8.337 0.733 RESID 78 (D): N 122.100 122.100 120.567 1.533 RESID 78 (D): HA 4.950 4.950 4.691 0.259 RESID 78 (D): CA 52.400 52.400 53.746 -1.346 RESID 78 (D): CB 40.800 40.800 43.955 -3.155 RESID 78 (D): H 8.340 8.340 7.689 0.651 RESID 79 (C): N 122.300 122.300 121.505 0.795 RESID 79 (C): HA 5.320 5.320 4.834 0.486 RESID 79 (C): CA 52.000 52.000 55.764 -3.764 RESID 79 (C): CB 39.300 39.300 28.267 11.034 RESID 79 (C): H 9.010 9.010 8.722 0.288 RESID 80 (P): HA 4.420 4.420 4.630 -0.210 RESID 80 (P): CA 63.500 63.500 63.120 0.380 RESID 80 (P): CB 32.400 32.400 32.236 0.165 RESID 81 (W): N 120.500 120.500 121.677 -1.177 RESID 81 (W): HA 4.550 4.550 4.785 -0.235 RESID 81 (W): CA 56.400 56.400 54.091 2.309 RESID 81 (W): CB 29.500 29.500 28.866 0.635 RESID 81 (W): H 8.400 8.400 8.532 -0.132 RESID 82 (N): N 120.400 120.400 118.167 2.233 RESID 82 (N): HA 4.750 4.750 4.408 0.342 RESID 82 (N): CA 53.100 53.100 54.161 -1.061 RESID 82 (N): CB 39.000 39.000 37.277 1.723 RESID 82 (N): H 8.040 8.040 8.451 -0.411 N HA C CA CB H RESID 3 (P): ----- -0.419 ----- 1.239 -0.948 ----- RESID 4 (V): 1.543 -0.199 ----- 2.448 -1.402 0.594 RESID 5 (C): 4.680 0.517 ----- -7.136 ----- 0.580 RESID 6 (G): 4.202 ----- ----- ----- ----- 0.407 RESID 7 (N): 2.830 -0.051 ----- ----- ----- 0.236 RESID 8 (K): -3.449 -0.623 ----- -1.147 1.497 1.033 RESID 9 (I): -0.259 -0.045 ----- 1.170 ----- -0.156 RESID 10 (L): 9.041 -0.138 ----- 1.040 ----- 0.485 RESID 11 (E): 11.384 0.123 ----- ----- -2.659 0.943 RESID 12 (Q): -0.698 -0.134 ----- 2.521 2.811 0.345 RESID 13 (G): 1.744 ----- ----- ----- ----- 0.122 RESID 14 (E): 2.744 0.327 ----- ----- -0.575 -0.005 RESID 15 (D): 2.938 0.350 ----- ----- ----- 0.030 RESID 16 (C): -2.555 -0.124 ----- -4.661 ----- -0.150 RESID 17 (D): -4.139 -0.415 ----- 2.465 ----- 0.226 RESID 18 (C): 1.479 0.439 ----- -4.216 17.068 0.547 RESID 19 (G): -1.216 ----- ----- ----- ----- -0.375 RESID 20 (S): 2.309 0.034 ----- ----- -1.959 0.963 RESID 21 (P): ----- -0.108 ----- -2.469 ----- ----- RESID 22 (A): -0.617 -0.163 ----- 0.454 -0.653 0.089 RESID 23 (N): -2.477 0.028 ----- 0.657 1.359 -0.467 RESID 24 (C): -1.015 0.418 ----- ----- 17.177 -0.272 RESID 25 (Q): 2.265 0.301 ----- -0.132 2.386 0.874 RESID 26 (D): -2.018 0.034 ----- ----- -0.250 -0.228 RESID 27 (R): 3.065 0.092 ----- -0.489 0.343 0.444 RESID 28 (C): 0.559 -0.098 ----- -6.237 ----- 0.134 RESID 29 (C): -0.307 -0.113 ----- ----- ----- -0.100 RESID 30 (N): 5.732 -0.351 ----- ----- -4.361 0.602 RESID 31 (A): -1.019 -0.348 ----- -0.171 0.861 -0.232 RESID 32 (A): -5.509 0.162 ----- -0.287 0.469 0.056 RESID 33 (T): -6.365 0.082 ----- -1.213 0.618 0.152 RESID 34 (C): -5.177 -0.362 ----- ----- ----- 0.910 RESID 35 (K): -0.818 -0.169 ----- 0.302 ----- -0.428 RESID 36 (L): -2.699 ----- ----- ----- ----- -0.134 RESID 37 (T): -2.280 -0.480 ----- 0.657 ----- -0.444 RESID 38 (P): ----- 0.168 ----- 0.497 ----- ----- RESID 39 (G): 0.290 ----- ----- 0.198 ----- 0.367 RESID 40 (S): -0.169 -0.259 ----- 0.912 0.098 0.224 RESID 41 (Q): -3.955 -0.195 ----- -0.425 0.492 0.282 RESID 42 (C): -0.123 0.273 ----- -5.028 ----- 0.131 RESID 43 (N): -4.302 0.496 ----- -2.216 ----- 0.046 RESID 44 (Y): 3.187 0.287 ----- -1.386 1.071 -0.100 RESID 45 (G): -0.436 ----- ----- -0.435 ----- 0.347 RESID 46 (E): 1.459 0.215 ----- -1.671 -0.751 0.673 RESID 47 (C): -4.608 0.224 ----- -2.774 14.995 1.170 RESID 48 (C): 2.588 0.744 ----- -5.909 18.545 -0.185 RESID 49 (D): 1.059 0.130 ----- -0.511 -0.206 1.437 RESID 50 (Q): 4.943 -0.017 ----- -0.098 0.376 0.474 RESID 51 (C): -7.466 0.498 ----- ----- 17.759 0.091 RESID 52 (R): 3.227 0.258 ----- 0.889 -1.080 0.858 RESID 53 (F): -3.149 0.478 ----- -1.547 -0.957 -0.069 RESID 54 (K): -2.168 0.035 ----- 1.229 1.363 -0.387 RESID 55 (K): -5.918 0.077 ----- -0.188 -0.049 -0.171 RESID 56 (A): -0.789 -0.023 ----- -0.692 -0.600 0.250 RESID 57 (G): -1.823 ----- ----- 0.275 ----- 0.037 RESID 58 (T): -2.698 -0.237 ----- 0.338 0.513 -0.108 RESID 59 (V): 4.265 -0.242 ----- 2.148 -0.258 0.412 RESID 60 (C): -3.740 0.465 ----- -3.661 15.437 0.935 RESID 61 (R): 4.869 -0.219 ----- ----- ----- 0.166 RESID 62 (I): 8.443 -0.407 ----- -1.001 -2.128 0.043 RESID 63 (A): -2.600 -0.125 ----- -2.061 0.997 -1.010 RESID 64 (R): 5.018 -0.115 ----- -0.995 -0.498 -0.958 RESID 65 (G): 2.682 ----- ----- 0.222 ----- 0.056 RESID 66 (D): 2.288 0.279 ----- -1.020 -1.956 1.115 RESID 67 (W): -2.373 -0.085 ----- -0.715 0.150 -0.008 RESID 68 (N): -0.163 0.004 ----- -0.734 -0.068 -0.250 RESID 69 (D): 0.425 0.182 ----- -3.027 -3.179 -0.119 RESID 70 (D): -0.407 -0.286 ----- -0.333 -0.271 0.035 RESID 71 (Y): -4.817 0.014 ----- -0.721 -0.613 0.161 RESID 72 (C): -1.695 0.405 ----- -6.935 8.582 0.265 RESID 73 (T): -0.140 0.031 ----- -0.337 0.977 1.257 RESID 74 (G): -0.390 ----- ----- -1.145 ----- 0.096 RESID 75 (K): -1.978 -0.578 ----- -0.692 0.182 0.251 RESID 76 (S): -2.404 0.023 ----- 4.234 -0.730 -0.387 RESID 77 (S): 2.275 0.120 ----- 1.817 0.935 0.733 RESID 78 (D): 1.533 0.259 ----- -1.346 -3.155 0.651 RESID 79 (C): 0.795 0.486 ----- -3.764 11.034 0.288 RESID 80 (P): ----- -0.210 ----- 0.380 0.165 ----- RESID 81 (W): -1.177 -0.235 ----- 2.309 0.635 -0.132 RESID 82 (N): 2.233 0.342 ----- -1.061 1.723 -0.411 DATA CS_STAT_INFO N RMS: 3.539 ppm Count: 76 Average Difference: -0.079 +/- 3.562 ppm DATA CS_STAT_INFO HA RMS: 0.339 ppm Count: 88 Average Difference: -0.084 +/- 0.330 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.408 ppm Count: 65 Average Difference: 0.800 +/- 2.289 ppm DATA CS_STAT_INFO CB RMS: 6.085 ppm Count: 54 Average Difference: -2.061 +/- 5.779 ppm DATA CS_STAT_INFO HN RMS: 0.522 ppm Count: 76 Average Difference: -0.202 +/- 0.485 ppm