For BMRB entry 18327: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 13 (Y): HA 5.560 5.560 4.705 0.855 RESID 13 (Y): CA 55.860 55.860 57.645 -1.784 RESID 13 (Y): CB 42.440 42.440 41.560 0.880 RESID 14 (G): N 105.400 105.400 107.149 -1.749 RESID 14 (G): CA 45.240 45.240 43.554 1.686 RESID 14 (G): H 8.406 8.406 8.529 -0.123 RESID 15 (V): N 118.900 118.900 120.210 -1.310 RESID 15 (V): HA 5.330 5.330 4.769 0.561 RESID 15 (V): CA 59.210 59.210 60.879 -1.669 RESID 15 (V): CB 35.740 35.740 36.425 -0.685 RESID 15 (V): H 8.854 8.854 8.560 0.294 RESID 16 (A): N 129.400 129.400 127.809 1.591 RESID 16 (A): HA 5.000 5.000 5.079 -0.079 RESID 16 (A): CA 52.000 52.000 50.735 1.265 RESID 16 (A): CB 19.330 19.330 21.061 -1.731 RESID 16 (A): H 9.112 9.112 9.132 -0.020 RESID 17 (F): N 123.900 123.900 124.023 -0.123 RESID 17 (F): HA 4.740 4.740 4.763 -0.023 RESID 17 (F): CA 56.230 56.230 57.392 -1.162 RESID 17 (F): CB 40.000 40.000 40.514 -0.514 RESID 17 (F): H 8.785 8.785 8.310 0.475 RESID 18 (Y): N 118.100 118.100 118.592 -0.492 RESID 18 (Y): HA 4.490 4.490 4.506 -0.016 RESID 18 (Y): CA 55.300 55.300 57.719 -2.419 RESID 18 (Y): CB 42.810 42.810 42.094 0.716 RESID 18 (Y): H 7.288 7.288 7.635 -0.347 RESID 19 (N): N 116.800 116.800 121.193 -4.393 RESID 19 (N): HA 4.710 4.710 4.764 -0.054 RESID 19 (N): CA 52.940 52.940 53.139 -0.199 RESID 19 (N): CB 39.060 39.060 39.206 -0.146 RESID 19 (N): H 8.122 8.122 8.454 -0.332 RESID 20 (Y): N 122.000 122.000 124.970 -2.970 RESID 20 (Y): HA 4.710 4.710 4.545 0.165 RESID 20 (Y): CA 57.720 57.720 57.970 -0.250 RESID 20 (Y): CB 42.250 42.250 42.670 -0.421 RESID 20 (Y): H 8.994 8.994 8.634 0.360 RESID 21 (D): N 128.500 128.500 120.306 8.194 RESID 21 (D): HA 4.790 4.790 4.813 -0.023 RESID 21 (D): CA 52.370 52.370 52.180 0.190 RESID 21 (D): CB 41.130 41.130 43.301 -2.171 RESID 21 (D): H 7.839 7.839 7.787 0.052 RESID 22 (A): N 125.200 125.200 121.141 4.059 RESID 22 (A): HA 4.050 4.050 4.509 -0.459 RESID 22 (A): CA 52.940 52.940 52.644 0.296 RESID 22 (A): CB 20.450 20.450 19.646 0.804 RESID 22 (A): H 8.107 8.107 8.482 -0.375 RESID 23 (R): N 122.200 122.200 120.548 1.652 RESID 23 (R): HA 4.350 4.350 4.463 -0.113 RESID 23 (R): CA 55.490 55.490 55.712 -0.221 RESID 23 (R): CB 30.700 30.700 31.494 -0.794 RESID 23 (R): H 8.889 8.889 8.610 0.279 RESID 24 (G): N 105.200 105.200 107.478 -2.278 RESID 24 (G): CA 44.500 44.500 44.740 -0.241 RESID 24 (G): H 7.267 7.267 7.612 -0.345 RESID 25 (A): N 122.200 122.200 121.375 0.825 RESID 25 (A): HA 4.160 4.160 4.407 -0.247 RESID 25 (A): CA 54.440 54.440 53.972 0.468 RESID 25 (A): CB 18.770 18.770 19.185 -0.415 RESID 25 (A): H 8.621 8.621 8.432 0.189 RESID 26 (D): N 114.700 114.700 118.054 -3.354 RESID 26 (D): HA 4.700 4.700 4.726 -0.026 RESID 26 (D): CA 53.870 53.870 53.500 0.370 RESID 26 (D): CB 40.390 40.390 40.808 -0.418 RESID 26 (D): H 8.949 8.949 8.396 0.553 RESID 27 (E): N 118.800 118.800 120.453 -1.653 RESID 27 (E): HA 5.220 5.220 4.596 0.624 RESID 27 (E): CA 54.930 54.930 55.756 -0.826 RESID 27 (E): CB 32.880 32.880 31.870 1.010 RESID 27 (E): H 7.542 7.542 7.521 0.021 RESID 28 (L): N 121.400 121.400 119.292 2.108 RESID 28 (L): HA 4.760 4.760 4.761 -0.001 RESID 28 (L): CA 53.120 53.120 54.132 -1.012 RESID 28 (L): CB 44.500 44.500 46.169 -1.669 RESID 28 (L): H 8.897 8.897 8.260 0.637 RESID 29 (S): N 115.700 115.700 117.849 -2.149 RESID 29 (S): HA 5.030 5.030 5.184 -0.154 RESID 29 (S): CA 58.470 58.470 58.703 -0.233 RESID 29 (S): CB 63.690 63.690 64.251 -0.561 RESID 29 (S): H 7.949 7.949 8.370 -0.421 RESID 30 (L): N 121.300 121.300 120.349 0.951 RESID 30 (L): HA 4.800 4.800 4.556 0.244 RESID 30 (L): CA 52.940 52.940 55.482 -2.542 RESID 30 (L): CB 46.370 46.370 46.145 0.225 RESID 30 (L): H 9.503 9.503 8.570 0.933 RESID 31 (Q): N 123.100 123.100 120.565 2.535 RESID 31 (Q): HA 5.070 5.070 4.619 0.451 RESID 31 (Q): CA 52.940 52.940 53.906 -0.966 RESID 31 (Q): CB 31.190 31.190 32.043 -0.853 RESID 31 (Q): H 9.152 9.152 8.279 0.873 RESID 32 (I): N 120.800 120.800 120.379 0.421 RESID 32 (I): HA 3.030 3.030 3.858 -0.828 RESID 32 (I): CA 64.250 64.250 61.721 2.529 RESID 32 (I): CB 37.940 37.940 37.362 0.578 RESID 32 (I): H 8.019 8.019 8.419 -0.400 RESID 33 (G): N 115.700 115.700 113.874 1.826 RESID 33 (G): CA 44.500 44.500 45.050 -0.550 RESID 33 (G): H 8.777 8.777 8.666 0.111 RESID 34 (D): N 122.300 122.300 121.364 0.936 RESID 34 (D): HA 4.640 4.640 4.983 -0.343 RESID 34 (D): CA 55.860 55.860 53.655 2.205 RESID 34 (D): CB 41.310 41.310 42.450 -1.140 RESID 34 (D): H 8.690 8.690 7.573 1.117 RESID 35 (T): N 117.900 117.900 116.281 1.619 RESID 35 (T): HA 5.160 5.160 5.091 0.069 RESID 35 (T): CA 61.450 61.450 61.581 -0.131 RESID 35 (T): CB 69.090 69.090 70.932 -1.842 RESID 35 (T): H 8.389 8.389 8.387 0.002 RESID 36 (V): N 118.200 118.200 116.761 1.439 RESID 36 (V): HA 5.100 5.100 4.855 0.245 RESID 36 (V): CA 57.910 57.910 59.873 -1.963 RESID 36 (V): CB 34.190 34.190 34.628 -0.438 RESID 36 (V): H 9.019 9.019 9.003 0.016 RESID 37 (H): N 122.100 122.100 119.769 2.331 RESID 37 (H): HA 4.840 4.840 4.567 0.273 RESID 37 (H): CA 52.560 52.560 54.037 -1.477 RESID 37 (H): CB 31.260 31.260 32.420 -1.160 RESID 37 (H): H 8.489 8.489 8.001 0.488 RESID 38 (I): N 126.400 126.400 124.462 1.938 RESID 38 (I): HA 3.780 3.780 4.311 -0.531 RESID 38 (I): CA 61.640 61.640 61.320 0.320 RESID 38 (I): CB 38.880 38.880 38.942 -0.062 RESID 38 (I): H 8.636 8.636 8.404 0.232 RESID 39 (L): N 126.000 126.000 121.915 4.085 RESID 39 (L): HA 4.400 4.400 4.735 -0.335 RESID 39 (L): CA 55.490 55.490 55.358 0.132 RESID 39 (L): CB 43.750 43.750 44.898 -1.148 RESID 39 (L): H 9.162 9.162 8.579 0.583 RESID 40 (E): N 115.100 115.100 117.513 -2.413 RESID 40 (E): HA 7.895 7.895 4.803 3.092 RESID 41 (T): N 116.400 116.400 108.013 8.387 RESID 41 (T): HA 4.270 4.270 4.672 -0.402 RESID 41 (T): CA 60.890 60.890 60.593 0.297 RESID 41 (T): CB 69.650 69.650 71.545 -1.895 RESID 41 (T): H 8.162 8.162 8.340 -0.178 RESID 43 (E): N 123.300 123.300 121.371 1.929 RESID 43 (E): HA 4.270 4.270 4.388 -0.118 RESID 43 (E): CA 57.350 57.350 54.860 2.490 RESID 43 (E): CB 26.790 26.790 29.454 -2.664 RESID 43 (E): H 8.108 8.108 8.391 -0.283 RESID 44 (G): CA 45.440 45.440 45.200 0.240 RESID 45 (W): N 124.100 124.100 119.364 4.736 RESID 45 (W): HA 4.690 4.690 4.513 0.177 RESID 45 (W): H 8.590 8.590 7.214 1.376 RESID 46 (Y): HA 5.600 5.600 4.514 1.086 RESID 46 (Y): CA 54.060 54.060 56.882 -2.822 RESID 46 (Y): CB 42.060 42.060 39.607 2.453 RESID 47 (R): N 118.100 118.100 122.384 -4.284 RESID 47 (R): HA 5.070 5.070 4.498 0.572 RESID 47 (R): CA 54.060 54.060 54.266 -0.206 RESID 47 (R): CB 33.250 33.250 34.471 -1.221 RESID 47 (R): H 8.495 8.495 8.928 -0.433 RESID 48 (G): N 114.000 114.000 112.039 1.961 RESID 48 (G): CA 46.560 46.560 46.286 0.274 RESID 48 (G): H 9.183 9.183 8.838 0.345 RESID 49 (Y): N 116.200 116.200 117.182 -0.982 RESID 49 (Y): HA 5.380 5.380 5.096 0.284 RESID 49 (Y): CA 55.110 55.110 56.904 -1.794 RESID 49 (Y): CB 40.750 40.750 39.897 0.853 RESID 49 (Y): H 8.199 8.199 8.314 -0.115 RESID 50 (T): N 112.200 112.200 112.313 -0.113 RESID 50 (T): HA 5.120 5.120 4.127 0.993 RESID 50 (T): CA 59.770 59.770 61.378 -1.608 RESID 50 (T): CB 69.460 69.460 69.893 -0.433 RESID 50 (T): H 9.436 9.436 8.630 0.806 RESID 51 (L): N 121.300 121.300 119.398 1.902 RESID 51 (L): HA 4.230 4.230 4.390 -0.160 RESID 51 (L): CA 56.790 56.790 56.297 0.493 RESID 51 (L): CB 40.000 40.000 42.174 -2.174 RESID 51 (L): H 8.313 8.313 8.029 0.284 RESID 52 (R): N 116.600 116.600 117.881 -1.281 RESID 52 (R): HA 4.250 4.250 4.147 0.103 RESID 52 (R): CA 57.350 57.350 57.097 0.253 RESID 52 (R): CB 30.510 30.510 30.485 0.025 RESID 52 (R): H 8.053 8.053 8.286 -0.233 RESID 53 (K): N 122.600 122.600 118.345 4.255 RESID 53 (K): HA 4.620 4.620 4.505 0.115 RESID 53 (K): CA 54.620 54.620 55.727 -1.107 RESID 53 (K): CB 32.310 32.310 33.818 -1.508 RESID 53 (K): H 7.655 7.655 7.472 0.183 RESID 54 (K): N 124.900 124.900 124.931 -0.031 RESID 54 (K): HA 4.090 4.090 4.203 -0.113 RESID 54 (K): CA 58.470 58.470 58.877 -0.407 RESID 54 (K): CB 32.130 32.130 32.952 -0.822 RESID 54 (K): H 8.499 8.499 8.723 -0.224 RESID 55 (S): N 110.100 110.100 112.979 -2.879 RESID 55 (S): HA 4.140 4.140 4.313 -0.173 RESID 55 (S): CA 58.470 58.470 59.791 -1.321 RESID 55 (S): CB 63.310 63.310 63.118 0.192 RESID 55 (S): H 7.862 7.862 7.940 -0.078 RESID 56 (K): N 124.000 124.000 122.949 1.051 RESID 56 (K): HA 4.700 4.700 4.442 0.258 RESID 56 (K): CA 54.810 54.810 54.636 0.174 RESID 56 (K): CB 33.250 33.250 31.318 1.932 RESID 56 (K): H 7.481 7.481 8.015 -0.534 RESID 57 (K): N 125.700 125.700 121.044 4.656 RESID 57 (K): HA 5.330 5.330 4.324 1.006 RESID 57 (K): CA 54.620 54.620 56.662 -2.042 RESID 57 (K): CB 34.240 34.240 33.570 0.670 RESID 57 (K): H 8.475 8.475 7.588 0.887 RESID 58 (G): N 109.400 109.400 107.040 2.360 RESID 58 (G): CA 45.620 45.620 45.443 0.177 RESID 58 (G): H 9.073 9.073 8.745 0.328 RESID 59 (I): N 113.900 113.900 119.651 -5.751 RESID 59 (I): HA 6.000 6.000 4.761 1.239 RESID 59 (I): CA 59.590 59.590 60.486 -0.896 RESID 59 (I): CB 41.140 41.140 42.065 -0.925 RESID 59 (I): H 8.628 8.628 8.367 0.261 RESID 60 (F): N 116.900 116.900 116.068 0.832 RESID 60 (F): HA 5.120 5.120 5.166 -0.046 RESID 60 (F): CA 54.060 54.060 54.909 -0.849 RESID 60 (F): CB 37.190 37.190 40.663 -3.473 RESID 60 (F): H 8.724 8.724 8.669 0.055 RESID 61 (P): HA 3.480 3.480 3.605 -0.125 RESID 61 (P): CA 62.200 62.200 62.460 -0.260 RESID 61 (P): CB 31.190 31.190 31.777 -0.587 RESID 62 (A): N 124.600 124.600 128.609 -4.009 RESID 62 (A): HA 3.720 3.720 4.072 -0.352 RESID 62 (A): CA 54.370 54.370 54.827 -0.457 RESID 62 (A): CB 17.650 17.650 17.689 -0.039 RESID 62 (A): H 7.898 7.898 8.290 -0.392 RESID 63 (S): N 109.700 109.700 111.957 -2.257 RESID 63 (S): HA 4.200 4.200 4.073 0.127 RESID 63 (S): CA 59.400 59.400 60.086 -0.686 RESID 63 (S): CB 62.380 62.380 62.806 -0.426 RESID 63 (S): H 8.030 8.030 7.985 0.045 RESID 64 (Y): N 120.300 120.300 117.865 2.435 RESID 64 (Y): HA 4.260 4.260 4.739 -0.479 RESID 64 (Y): CA 57.720 57.720 56.908 0.812 RESID 64 (Y): CB 37.560 37.560 37.536 0.024 RESID 64 (Y): H 7.124 7.124 7.114 0.010 RESID 65 (I): N 118.000 118.000 118.353 -0.353 RESID 65 (I): HA 4.830 4.830 5.312 -0.482 RESID 65 (I): CA 56.980 56.980 59.048 -2.068 RESID 65 (I): CB 39.630 39.630 42.676 -3.046 RESID 65 (I): H 7.671 7.671 7.665 0.006 RESID 66 (H): N 124.500 124.500 121.589 2.911 RESID 66 (H): HA 5.130 5.130 4.824 0.306 RESID 66 (H): CA 53.060 53.060 55.093 -2.033 RESID 66 (H): CB 30.510 30.510 33.798 -3.288 RESID 66 (H): H 9.159 9.159 9.131 0.028 RESID 67 (L): N 127.400 127.400 125.556 1.844 RESID 67 (L): HA 4.560 4.560 4.637 -0.077 RESID 67 (L): CA 55.300 55.300 55.559 -0.259 RESID 67 (L): CB 42.060 42.060 42.250 -0.190 RESID 67 (L): H 8.979 8.979 8.430 0.549 RESID 68 (K): N 121.900 121.900 120.587 1.313 RESID 68 (K): HA 4.490 4.490 4.539 -0.049 RESID 68 (K): CA 55.110 55.110 55.385 -0.275 RESID 68 (K): CB 34.610 34.610 34.011 0.599 RESID 68 (K): H 8.499 8.499 8.868 -0.369 RESID 69 (E): N 122.100 122.100 116.482 5.618 RESID 69 (E): HA 4.290 4.290 3.997 0.293 RESID 69 (E): CA 56.610 56.610 57.513 -0.903 RESID 69 (E): CB 30.330 30.330 29.949 0.381 RESID 69 (E): H 8.569 8.569 8.183 0.386 RESID 70 (A): N 123.300 123.300 123.695 -0.395 RESID 70 (A): HA 4.210 4.210 4.674 -0.464 RESID 70 (A): CA 51.810 51.810 51.396 0.414 RESID 70 (A): CB 19.700 19.700 19.069 0.631 RESID 70 (A): H 8.181 8.181 8.317 -0.136 RESID 71 (I): N 120.000 120.000 122.799 -2.799 RESID 71 (I): HA 4.070 4.070 4.101 -0.031 RESID 71 (I): CA 60.330 60.330 61.034 -0.704 RESID 71 (I): CB 38.690 38.690 38.461 0.229 RESID 71 (I): H 7.789 7.789 7.372 0.417 RESID 72 (V): N 124.400 124.400 122.994 1.406 RESID 72 (V): HA 4.070 4.070 4.240 -0.170 RESID 72 (V): CA 61.640 61.640 61.801 -0.161 RESID 72 (V): CB 32.690 32.690 32.568 0.122 RESID 72 (V): H 8.089 8.089 7.876 0.213 RESID 73 (E): N 125.940 125.940 122.367 3.573 RESID 73 (E): HA 4.300 4.300 4.507 -0.207 RESID 73 (E): CA 56.610 56.610 55.636 0.974 RESID 73 (E): CB 30.710 30.710 31.459 -0.749 RESID 73 (E): H 8.464 8.464 8.303 0.161 N HA C CA CB H RESID 14 (G): -1.749 ----- ----- 1.686 ----- -0.123 RESID 15 (V): -1.310 0.561 ----- -1.669 -0.685 0.294 RESID 16 (A): 1.591 -0.079 ----- 1.265 -1.731 -0.020 RESID 17 (F): -0.123 -0.023 ----- -1.162 -0.514 0.475 RESID 18 (Y): -0.492 -0.016 ----- -2.419 0.716 -0.347 RESID 19 (N): -4.393 -0.054 ----- -0.199 -0.146 -0.332 RESID 20 (Y): -2.970 0.165 ----- -0.250 -0.421 0.360 RESID 21 (D): 8.194 -0.023 ----- 0.190 -2.171 0.052 RESID 22 (A): 4.059 -0.459 ----- 0.296 0.804 -0.375 RESID 23 (R): 1.652 -0.113 ----- -0.221 -0.794 0.279 RESID 24 (G): -2.278 ----- ----- -0.241 ----- -0.345 RESID 25 (A): 0.825 -0.247 ----- 0.468 -0.415 0.189 RESID 26 (D): -3.354 -0.026 ----- 0.370 -0.418 0.553 RESID 27 (E): -1.653 0.624 ----- -0.826 1.010 0.021 RESID 28 (L): 2.108 -0.001 ----- -1.012 -1.669 0.637 RESID 29 (S): -2.149 -0.154 ----- -0.233 -0.561 -0.421 RESID 30 (L): 0.951 0.244 ----- -2.542 0.225 0.933 RESID 31 (Q): 2.535 0.451 ----- -0.966 -0.853 0.873 RESID 32 (I): 0.421 -0.828 ----- 2.529 0.578 -0.400 RESID 33 (G): 1.826 ----- ----- -0.550 ----- 0.111 RESID 34 (D): 0.936 -0.343 ----- 2.205 -1.140 1.117 RESID 35 (T): 1.619 0.069 ----- -0.131 -1.842 0.002 RESID 36 (V): 1.439 0.245 ----- -1.963 -0.438 0.016 RESID 37 (H): 2.331 0.273 ----- -1.477 -1.160 0.488 RESID 38 (I): 1.938 -0.531 ----- 0.320 -0.062 0.232 RESID 39 (L): 4.085 -0.335 ----- 0.132 -1.148 0.583 RESID 40 (E): -2.413 3.092 ----- ----- ----- ----- RESID 41 (T): 8.387 -0.402 ----- 0.297 -1.895 -0.178 RESID 43 (E): 1.929 -0.118 ----- 2.490 -2.664 -0.283 RESID 44 (G): ----- ----- ----- 0.240 ----- ----- RESID 45 (W): 4.736 0.177 ----- ----- ----- 1.376 RESID 46 (Y): ----- 1.086 ----- -2.822 2.453 ----- RESID 47 (R): -4.284 0.572 ----- -0.206 -1.221 -0.433 RESID 48 (G): 1.961 ----- ----- 0.274 ----- 0.345 RESID 49 (Y): -0.982 0.284 ----- -1.794 0.853 -0.115 RESID 50 (T): -0.113 0.993 ----- -1.608 -0.433 0.806 RESID 51 (L): 1.902 -0.160 ----- 0.493 -2.174 0.284 RESID 52 (R): -1.281 0.103 ----- 0.253 0.025 -0.233 RESID 53 (K): 4.255 0.115 ----- -1.107 -1.508 0.183 RESID 54 (K): -0.031 -0.113 ----- -0.407 -0.822 -0.224 RESID 55 (S): -2.879 -0.173 ----- -1.321 0.192 -0.078 RESID 56 (K): 1.051 0.258 ----- 0.174 1.932 -0.534 RESID 57 (K): 4.656 1.006 ----- -2.042 0.670 0.887 RESID 58 (G): 2.360 ----- ----- 0.177 ----- 0.328 RESID 59 (I): -5.751 1.239 ----- -0.896 -0.925 0.261 RESID 60 (F): 0.832 -0.046 ----- -0.849 -3.473 0.055 RESID 61 (P): ----- -0.125 ----- -0.260 -0.587 ----- RESID 62 (A): -4.009 -0.352 ----- -0.457 -0.039 -0.392 RESID 63 (S): -2.257 0.127 ----- -0.686 -0.426 0.045 RESID 64 (Y): 2.435 -0.479 ----- 0.812 0.024 0.010 RESID 65 (I): -0.353 -0.482 ----- -2.068 -3.046 0.006 RESID 66 (H): 2.911 0.306 ----- -2.033 -3.288 0.028 RESID 67 (L): 1.844 -0.077 ----- -0.259 -0.190 0.549 RESID 68 (K): 1.313 -0.049 ----- -0.275 0.599 -0.369 RESID 69 (E): 5.618 0.293 ----- -0.903 0.381 0.386 RESID 70 (A): -0.395 -0.464 ----- 0.414 0.631 -0.136 RESID 71 (I): -2.799 -0.031 ----- -0.704 0.229 0.417 RESID 72 (V): 1.406 -0.170 ----- -0.161 0.122 0.213 RESID 73 (E): 3.573 -0.207 ----- 0.974 -0.749 0.161 DATA CS_STAT_INFO N RMS: 3.011 ppm Count: 56 Average Difference: -0.708 +/- 2.953 ppm DATA CS_STAT_INFO HA RMS: 0.601 ppm Count: 54 Average Difference: -0.120 +/- 0.595 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.225 ppm Count: 58 Average Difference: 0.387 +/- 1.172 ppm DATA CS_STAT_INFO CB RMS: 1.319 ppm Count: 52 Average Difference: 0.525 +/- 1.222 ppm DATA CS_STAT_INFO HN RMS: 0.449 ppm Count: 55 Average Difference: -0.149 +/- 0.427 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 13 (Y): HA 5.560 5.560 4.761 0.799 RESID 13 (Y): CA 55.860 55.860 56.423 -0.563 RESID 13 (Y): CB 42.440 42.440 41.127 1.313 RESID 14 (G): N 105.400 105.400 106.191 -0.791 RESID 14 (G): CA 45.240 45.240 43.819 1.421 RESID 14 (G): H 8.406 8.406 8.541 -0.135 RESID 15 (V): N 118.900 118.900 121.135 -2.235 RESID 15 (V): HA 5.330 5.330 4.929 0.401 RESID 15 (V): CA 59.210 59.210 59.116 0.094 RESID 15 (V): CB 35.740 35.740 35.510 0.230 RESID 15 (V): H 8.854 8.854 8.781 0.073 RESID 16 (A): N 129.400 129.400 128.076 1.324 RESID 16 (A): HA 5.000 5.000 4.836 0.164 RESID 16 (A): CA 52.000 52.000 50.882 1.118 RESID 16 (A): CB 19.330 19.330 20.096 -0.766 RESID 16 (A): H 9.112 9.112 9.052 0.060 RESID 17 (F): N 123.900 123.900 125.586 -1.686 RESID 17 (F): HA 4.740 4.740 4.699 0.041 RESID 17 (F): CA 56.230 56.230 56.984 -0.754 RESID 17 (F): CB 40.000 40.000 39.790 0.210 RESID 17 (F): H 8.785 8.785 8.016 0.769 RESID 18 (Y): N 118.100 118.100 118.048 0.052 RESID 18 (Y): HA 4.490 4.490 4.351 0.139 RESID 18 (Y): CA 55.300 55.300 57.809 -2.509 RESID 18 (Y): CB 42.810 42.810 42.401 0.409 RESID 18 (Y): H 7.288 7.288 7.565 -0.277 RESID 19 (N): N 116.800 116.800 119.509 -2.709 RESID 19 (N): HA 4.710 4.710 4.726 -0.016 RESID 19 (N): CA 52.940 52.940 53.234 -0.294 RESID 19 (N): CB 39.060 39.060 39.345 -0.285 RESID 19 (N): H 8.122 8.122 8.559 -0.437 RESID 20 (Y): N 122.000 122.000 122.123 -0.123 RESID 20 (Y): HA 4.710 4.710 4.720 -0.010 RESID 20 (Y): CA 57.720 57.720 57.859 -0.139 RESID 20 (Y): CB 42.250 42.250 43.020 -0.770 RESID 20 (Y): H 8.994 8.994 8.428 0.566 RESID 21 (D): N 128.500 128.500 121.719 6.781 RESID 21 (D): HA 4.790 4.790 4.924 -0.134 RESID 21 (D): CA 52.370 52.370 51.876 0.494 RESID 21 (D): CB 41.130 41.130 43.823 -2.693 RESID 21 (D): H 7.839 7.839 7.767 0.072 RESID 22 (A): N 125.200 125.200 124.861 0.339 RESID 22 (A): HA 4.050 4.050 4.370 -0.320 RESID 22 (A): CA 52.940 52.940 53.123 -0.183 RESID 22 (A): CB 20.450 20.450 19.435 1.015 RESID 22 (A): H 8.107 8.107 8.205 -0.098 RESID 23 (R): N 122.200 122.200 121.668 0.532 RESID 23 (R): HA 4.350 4.350 4.162 0.188 RESID 23 (R): CA 55.490 55.490 57.324 -1.834 RESID 23 (R): CB 30.700 30.700 30.853 -0.153 RESID 23 (R): H 8.889 8.889 8.761 0.128 RESID 24 (G): N 105.200 105.200 104.409 0.791 RESID 24 (G): CA 44.500 44.500 44.654 -0.154 RESID 24 (G): H 7.267 7.267 7.605 -0.338 RESID 25 (A): N 122.200 122.200 121.157 1.043 RESID 25 (A): HA 4.160 4.160 4.258 -0.098 RESID 25 (A): CA 54.440 54.440 53.954 0.486 RESID 25 (A): CB 18.770 18.770 19.155 -0.385 RESID 25 (A): H 8.621 8.621 8.294 0.327 RESID 26 (D): N 114.700 114.700 118.575 -3.875 RESID 26 (D): HA 4.700 4.700 4.708 -0.008 RESID 26 (D): CA 53.870 53.870 54.176 -0.306 RESID 26 (D): CB 40.390 40.390 40.825 -0.435 RESID 26 (D): H 8.949 8.949 8.456 0.493 RESID 27 (E): N 118.800 118.800 118.333 0.467 RESID 27 (E): HA 5.220 5.220 4.881 0.339 RESID 27 (E): CA 54.930 54.930 54.595 0.335 RESID 27 (E): CB 32.880 32.880 32.484 0.396 RESID 27 (E): H 7.542 7.542 7.639 -0.097 RESID 28 (L): N 121.400 121.400 121.040 0.360 RESID 28 (L): HA 4.760 4.760 4.734 0.026 RESID 28 (L): CA 53.120 53.120 54.346 -1.226 RESID 28 (L): CB 44.500 44.500 45.422 -0.922 RESID 28 (L): H 8.897 8.897 8.244 0.653 RESID 29 (S): N 115.700 115.700 119.392 -3.692 RESID 29 (S): HA 5.030 5.030 4.710 0.320 RESID 29 (S): CA 58.470 58.470 59.227 -0.757 RESID 29 (S): CB 63.690 63.690 63.887 -0.197 RESID 29 (S): H 7.949 7.949 8.514 -0.565 RESID 30 (L): N 121.300 121.300 120.376 0.924 RESID 30 (L): HA 4.800 4.800 4.787 0.013 RESID 30 (L): CA 52.940 52.940 55.014 -2.074 RESID 30 (L): CB 46.370 46.370 45.514 0.856 RESID 30 (L): H 9.503 9.503 8.593 0.910 RESID 31 (Q): N 123.100 123.100 121.459 1.641 RESID 31 (Q): HA 5.070 5.070 4.793 0.277 RESID 31 (Q): CA 52.940 52.940 54.544 -1.604 RESID 31 (Q): CB 31.190 31.190 32.554 -1.364 RESID 31 (Q): H 9.152 9.152 8.389 0.763 RESID 32 (I): N 120.800 120.800 120.689 0.111 RESID 32 (I): HA 3.030 3.030 4.011 -0.981 RESID 32 (I): CA 64.250 64.250 61.672 2.578 RESID 32 (I): CB 37.940 37.940 37.710 0.230 RESID 32 (I): H 8.019 8.019 8.388 -0.369 RESID 33 (G): N 115.700 115.700 114.090 1.610 RESID 33 (G): CA 44.500 44.500 45.061 -0.561 RESID 33 (G): H 8.777 8.777 8.830 -0.053 RESID 34 (D): N 122.300 122.300 120.062 2.238 RESID 34 (D): HA 4.640 4.640 4.947 -0.307 RESID 34 (D): CA 55.860 55.860 53.316 2.544 RESID 34 (D): CB 41.310 41.310 42.876 -1.566 RESID 34 (D): H 8.690 8.690 7.577 1.113 RESID 35 (T): N 117.900 117.900 114.843 3.057 RESID 35 (T): HA 5.160 5.160 5.301 -0.141 RESID 35 (T): CA 61.450 61.450 61.394 0.056 RESID 35 (T): CB 69.090 69.090 70.618 -1.528 RESID 35 (T): H 8.389 8.389 8.249 0.140 RESID 36 (V): N 118.200 118.200 117.450 0.750 RESID 36 (V): HA 5.100 5.100 4.262 0.838 RESID 36 (V): CA 57.910 57.910 60.594 -2.684 RESID 36 (V): CB 34.190 34.190 34.781 -0.591 RESID 36 (V): H 9.019 9.019 8.997 0.022 RESID 37 (H): N 122.100 122.100 118.173 3.927 RESID 37 (H): HA 4.840 4.840 5.019 -0.179 RESID 37 (H): CA 52.560 52.560 54.753 -2.193 RESID 37 (H): CB 31.260 31.260 33.765 -2.505 RESID 37 (H): H 8.489 8.489 8.531 -0.042 RESID 38 (I): N 126.400 126.400 124.980 1.420 RESID 38 (I): HA 3.780 3.780 4.538 -0.758 RESID 38 (I): CA 61.640 61.640 60.648 0.992 RESID 38 (I): CB 38.880 38.880 39.640 -0.760 RESID 38 (I): H 8.636 8.636 8.158 0.478 RESID 39 (L): N 126.000 126.000 124.835 1.165 RESID 39 (L): HA 4.400 4.400 4.802 -0.402 RESID 39 (L): CA 55.490 55.490 55.031 0.459 RESID 39 (L): CB 43.750 43.750 44.168 -0.418 RESID 39 (L): H 9.162 9.162 9.050 0.112 RESID 40 (E): N 115.100 115.100 117.447 -2.347 RESID 40 (E): HA 7.895 7.895 4.706 3.189 RESID 41 (T): N 116.400 116.400 112.891 3.509 RESID 41 (T): HA 4.270 4.270 4.673 -0.403 RESID 41 (T): CA 60.890 60.890 60.961 -0.071 RESID 41 (T): CB 69.650 69.650 69.742 -0.091 RESID 41 (T): H 8.162 8.162 8.463 -0.301 RESID 43 (E): N 123.300 123.300 120.284 3.016 RESID 43 (E): HA 4.270 4.270 4.224 0.046 RESID 43 (E): CA 57.350 57.350 56.389 0.961 RESID 43 (E): CB 26.790 26.790 29.856 -3.066 RESID 43 (E): H 8.108 8.108 8.392 -0.284 RESID 44 (G): CA 45.440 45.440 44.799 0.641 RESID 45 (W): N 124.100 124.100 119.784 4.316 RESID 45 (W): HA 4.690 4.690 4.715 -0.025 RESID 45 (W): H 8.590 8.590 7.255 1.335 RESID 46 (Y): HA 5.600 5.600 4.639 0.961 RESID 46 (Y): CA 54.060 54.060 57.407 -3.347 RESID 46 (Y): CB 42.060 42.060 41.746 0.314 RESID 47 (R): N 118.100 118.100 122.345 -4.245 RESID 47 (R): HA 5.070 5.070 4.698 0.372 RESID 47 (R): CA 54.060 54.060 54.159 -0.099 RESID 47 (R): CB 33.250 33.250 34.585 -1.335 RESID 47 (R): H 8.495 8.495 8.977 -0.482 RESID 48 (G): N 114.000 114.000 111.853 2.147 RESID 48 (G): CA 46.560 46.560 46.218 0.343 RESID 48 (G): H 9.183 9.183 8.795 0.388 RESID 49 (Y): N 116.200 116.200 117.827 -1.627 RESID 49 (Y): HA 5.380 5.380 5.367 0.013 RESID 49 (Y): CA 55.110 55.110 56.430 -1.320 RESID 49 (Y): CB 40.750 40.750 40.090 0.660 RESID 49 (Y): H 8.199 8.199 8.572 -0.373 RESID 50 (T): N 112.200 112.200 111.924 0.276 RESID 50 (T): HA 5.120 5.120 4.159 0.961 RESID 50 (T): CA 59.770 59.770 60.862 -1.092 RESID 50 (T): CB 69.460 69.460 69.457 0.003 RESID 50 (T): H 9.436 9.436 8.556 0.880 RESID 51 (L): N 121.300 121.300 120.548 0.752 RESID 51 (L): HA 4.230 4.230 4.209 0.021 RESID 51 (L): CA 56.790 56.790 54.218 2.572 RESID 51 (L): CB 40.000 40.000 41.440 -1.440 RESID 51 (L): H 8.313 8.313 8.118 0.195 RESID 52 (R): N 116.600 116.600 118.223 -1.623 RESID 52 (R): HA 4.250 4.250 4.363 -0.113 RESID 52 (R): CA 57.350 57.350 56.535 0.815 RESID 52 (R): CB 30.510 30.510 31.181 -0.671 RESID 52 (R): H 8.053 8.053 8.076 -0.023 RESID 53 (K): N 122.600 122.600 118.863 3.737 RESID 53 (K): HA 4.620 4.620 4.526 0.094 RESID 53 (K): CA 54.620 54.620 55.770 -1.150 RESID 53 (K): CB 32.310 32.310 34.444 -2.134 RESID 53 (K): H 7.655 7.655 7.818 -0.163 RESID 54 (K): N 124.900 124.900 123.282 1.618 RESID 54 (K): HA 4.090 4.090 4.313 -0.223 RESID 54 (K): CA 58.470 58.470 58.368 0.102 RESID 54 (K): CB 32.130 32.130 32.767 -0.637 RESID 54 (K): H 8.499 8.499 8.739 -0.240 RESID 55 (S): N 110.100 110.100 114.519 -4.419 RESID 55 (S): HA 4.140 4.140 4.325 -0.185 RESID 55 (S): CA 58.470 58.470 59.950 -1.480 RESID 55 (S): CB 63.310 63.310 63.215 0.095 RESID 55 (S): H 7.862 7.862 7.966 -0.104 RESID 56 (K): N 124.000 124.000 123.898 0.102 RESID 56 (K): HA 4.700 4.700 4.260 0.440 RESID 56 (K): CA 54.810 54.810 56.209 -1.399 RESID 56 (K): CB 33.250 33.250 32.301 0.949 RESID 56 (K): H 7.481 7.481 8.231 -0.750 RESID 57 (K): N 125.700 125.700 122.941 2.759 RESID 57 (K): HA 5.330 5.330 4.694 0.636 RESID 57 (K): CA 54.620 54.620 55.016 -0.396 RESID 57 (K): CB 34.240 34.240 36.408 -2.168 RESID 57 (K): H 8.475 8.475 7.917 0.558 RESID 58 (G): N 109.400 109.400 107.361 2.039 RESID 58 (G): CA 45.620 45.620 45.862 -0.242 RESID 58 (G): H 9.073 9.073 8.784 0.289 RESID 59 (I): N 113.900 113.900 119.374 -5.474 RESID 59 (I): HA 6.000 6.000 4.878 1.122 RESID 59 (I): CA 59.590 59.590 60.347 -0.757 RESID 59 (I): CB 41.140 41.140 41.948 -0.808 RESID 59 (I): H 8.628 8.628 8.310 0.318 RESID 60 (F): N 116.900 116.900 117.077 -0.177 RESID 60 (F): HA 5.120 5.120 5.088 0.032 RESID 60 (F): CA 54.060 54.060 55.324 -1.264 RESID 60 (F): CB 37.190 37.190 40.640 -3.450 RESID 60 (F): H 8.724 8.724 8.850 -0.126 RESID 61 (P): HA 3.480 3.480 3.929 -0.449 RESID 61 (P): CA 62.200 62.200 62.072 0.128 RESID 61 (P): CB 31.190 31.190 31.417 -0.227 RESID 62 (A): N 124.600 124.600 128.065 -3.465 RESID 62 (A): HA 3.720 3.720 4.399 -0.679 RESID 62 (A): CA 54.370 54.370 55.068 -0.698 RESID 62 (A): CB 17.650 17.650 18.506 -0.856 RESID 62 (A): H 7.898 7.898 8.314 -0.416 RESID 63 (S): N 109.700 109.700 112.943 -3.243 RESID 63 (S): HA 4.200 4.200 4.153 0.047 RESID 63 (S): CA 59.400 59.400 60.650 -1.250 RESID 63 (S): CB 62.380 62.380 62.909 -0.529 RESID 63 (S): H 8.030 8.030 7.932 0.098 RESID 64 (Y): N 120.300 120.300 116.842 3.458 RESID 64 (Y): HA 4.260 4.260 4.613 -0.353 RESID 64 (Y): CA 57.720 57.720 55.847 1.873 RESID 64 (Y): CB 37.560 37.560 37.385 0.175 RESID 64 (Y): H 7.124 7.124 7.345 -0.221 RESID 65 (I): N 118.000 118.000 118.758 -0.758 RESID 65 (I): HA 4.830 4.830 4.854 -0.024 RESID 65 (I): CA 56.980 56.980 58.839 -1.859 RESID 65 (I): CB 39.630 39.630 42.451 -2.821 RESID 65 (I): H 7.671 7.671 7.664 0.007 RESID 66 (H): N 124.500 124.500 121.136 3.364 RESID 66 (H): HA 5.130 5.130 4.980 0.150 RESID 66 (H): CA 53.060 53.060 54.393 -1.333 RESID 66 (H): CB 30.510 30.510 32.465 -1.955 RESID 66 (H): H 9.159 9.159 8.873 0.286 RESID 67 (L): N 127.400 127.400 127.991 -0.591 RESID 67 (L): HA 4.560 4.560 4.975 -0.415 RESID 67 (L): CA 55.300 55.300 54.599 0.701 RESID 67 (L): CB 42.060 42.060 43.813 -1.754 RESID 67 (L): H 8.979 8.979 8.865 0.114 RESID 68 (K): N 121.900 121.900 124.318 -2.418 RESID 68 (K): HA 4.490 4.490 4.463 0.027 RESID 68 (K): CA 55.110 55.110 54.925 0.185 RESID 68 (K): CB 34.610 34.610 34.489 0.121 RESID 68 (K): H 8.499 8.499 9.057 -0.558 RESID 69 (E): N 122.100 122.100 124.924 -2.824 RESID 69 (E): HA 4.290 4.290 4.005 0.285 RESID 69 (E): CA 56.610 56.610 57.338 -0.728 RESID 69 (E): CB 30.330 30.330 29.856 0.474 RESID 69 (E): H 8.569 8.569 8.556 0.013 RESID 70 (A): N 123.300 123.300 125.851 -2.551 RESID 70 (A): HA 4.210 4.210 4.296 -0.086 RESID 70 (A): CA 51.810 51.810 52.591 -0.781 RESID 70 (A): CB 19.700 19.700 17.876 1.824 RESID 70 (A): H 8.181 8.181 8.466 -0.285 RESID 71 (I): N 120.000 120.000 120.487 -0.487 RESID 71 (I): HA 4.070 4.070 4.243 -0.173 RESID 71 (I): CA 60.330 60.330 61.054 -0.724 RESID 71 (I): CB 38.690 38.690 38.801 -0.111 RESID 71 (I): H 7.789 7.789 8.006 -0.217 RESID 72 (V): N 124.400 124.400 120.757 3.643 RESID 72 (V): HA 4.070 4.070 4.293 -0.223 RESID 72 (V): CA 61.640 61.640 61.709 -0.069 RESID 72 (V): CB 32.690 32.690 32.798 -0.108 RESID 72 (V): H 8.089 8.089 8.056 0.033 RESID 73 (E): N 125.940 125.940 123.157 2.783 RESID 73 (E): HA 4.300 4.300 4.502 -0.202 RESID 73 (E): CA 56.610 56.610 55.836 0.774 RESID 73 (E): CB 30.710 30.710 30.031 0.679 RESID 73 (E): H 8.464 8.464 8.526 -0.062 N HA C CA CB H RESID 14 (G): -0.791 ----- ----- 1.421 ----- -0.135 RESID 15 (V): -2.235 0.401 ----- 0.094 0.230 0.073 RESID 16 (A): 1.324 0.164 ----- 1.118 -0.766 0.060 RESID 17 (F): -1.686 0.041 ----- -0.754 0.210 0.769 RESID 18 (Y): 0.052 0.139 ----- -2.509 0.409 -0.277 RESID 19 (N): -2.709 -0.016 ----- -0.294 -0.285 -0.437 RESID 20 (Y): -0.123 -0.010 ----- -0.139 -0.770 0.566 RESID 21 (D): 6.781 -0.134 ----- 0.494 -2.693 0.072 RESID 22 (A): 0.339 -0.320 ----- -0.183 1.015 -0.098 RESID 23 (R): 0.532 0.188 ----- -1.834 -0.153 0.128 RESID 24 (G): 0.791 ----- ----- -0.154 ----- -0.338 RESID 25 (A): 1.043 -0.098 ----- 0.486 -0.385 0.327 RESID 26 (D): -3.875 -0.008 ----- -0.306 -0.435 0.493 RESID 27 (E): 0.467 0.339 ----- 0.335 0.396 -0.097 RESID 28 (L): 0.360 0.026 ----- -1.226 -0.922 0.653 RESID 29 (S): -3.692 0.320 ----- -0.757 -0.197 -0.565 RESID 30 (L): 0.924 0.013 ----- -2.074 0.856 0.910 RESID 31 (Q): 1.641 0.277 ----- -1.604 -1.364 0.763 RESID 32 (I): 0.111 -0.981 ----- 2.578 0.230 -0.369 RESID 33 (G): 1.610 ----- ----- -0.561 ----- -0.053 RESID 34 (D): 2.238 -0.307 ----- 2.544 -1.566 1.113 RESID 35 (T): 3.057 -0.141 ----- 0.056 -1.528 0.140 RESID 36 (V): 0.750 0.838 ----- -2.684 -0.591 0.022 RESID 37 (H): 3.927 -0.179 ----- -2.193 -2.505 -0.042 RESID 38 (I): 1.420 -0.758 ----- 0.992 -0.760 0.478 RESID 39 (L): 1.165 -0.402 ----- 0.459 -0.418 0.112 RESID 40 (E): -2.347 3.189 ----- ----- ----- ----- RESID 41 (T): 3.509 -0.403 ----- -0.071 -0.091 -0.301 RESID 43 (E): 3.016 0.046 ----- 0.961 -3.066 -0.284 RESID 44 (G): ----- ----- ----- 0.641 ----- ----- RESID 45 (W): 4.316 -0.025 ----- ----- ----- 1.335 RESID 46 (Y): ----- 0.961 ----- -3.347 0.314 ----- RESID 47 (R): -4.245 0.372 ----- -0.099 -1.335 -0.482 RESID 48 (G): 2.147 ----- ----- 0.343 ----- 0.388 RESID 49 (Y): -1.627 0.013 ----- -1.320 0.660 -0.373 RESID 50 (T): 0.276 0.961 ----- -1.092 0.003 0.880 RESID 51 (L): 0.752 0.021 ----- 2.572 -1.440 0.195 RESID 52 (R): -1.623 -0.113 ----- 0.815 -0.671 -0.023 RESID 53 (K): 3.737 0.094 ----- -1.150 -2.134 -0.163 RESID 54 (K): 1.618 -0.223 ----- 0.102 -0.637 -0.240 RESID 55 (S): -4.419 -0.185 ----- -1.480 0.095 -0.104 RESID 56 (K): 0.102 0.440 ----- -1.399 0.949 -0.750 RESID 57 (K): 2.759 0.636 ----- -0.396 -2.168 0.558 RESID 58 (G): 2.039 ----- ----- -0.242 ----- 0.289 RESID 59 (I): -5.474 1.122 ----- -0.757 -0.808 0.318 RESID 60 (F): -0.177 0.032 ----- -1.264 -3.450 -0.126 RESID 61 (P): ----- -0.449 ----- 0.128 -0.227 ----- RESID 62 (A): -3.465 -0.679 ----- -0.698 -0.856 -0.416 RESID 63 (S): -3.243 0.047 ----- -1.250 -0.529 0.098 RESID 64 (Y): 3.458 -0.353 ----- 1.873 0.175 -0.221 RESID 65 (I): -0.758 -0.024 ----- -1.859 -2.821 0.007 RESID 66 (H): 3.364 0.150 ----- -1.333 -1.955 0.286 RESID 67 (L): -0.591 -0.415 ----- 0.701 -1.754 0.114 RESID 68 (K): -2.418 0.027 ----- 0.185 0.121 -0.558 RESID 69 (E): -2.824 0.285 ----- -0.728 0.474 0.013 RESID 70 (A): -2.551 -0.086 ----- -0.781 1.824 -0.285 RESID 71 (I): -0.487 -0.173 ----- -0.724 -0.111 -0.217 RESID 72 (V): 3.643 -0.223 ----- -0.069 -0.108 0.033 RESID 73 (E): 2.783 -0.202 ----- 0.774 0.679 -0.062 DATA CS_STAT_INFO N RMS: 2.587 ppm Count: 56 Average Difference: -0.262 +/- 2.597 ppm DATA CS_STAT_INFO HA RMS: 0.598 ppm Count: 54 Average Difference: -0.093 +/- 0.597 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.277 ppm Count: 58 Average Difference: 0.314 +/- 1.249 ppm DATA CS_STAT_INFO CB RMS: 1.279 ppm Count: 52 Average Difference: 0.568 +/- 1.158 ppm DATA CS_STAT_INFO HN RMS: 0.442 ppm Count: 55 Average Difference: -0.076 +/- 0.439 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 13 (Y): HA 5.560 5.560 4.613 0.947 RESID 13 (Y): CA 55.860 55.860 57.782 -1.921 RESID 13 (Y): CB 42.440 42.440 40.837 1.603 RESID 14 (G): N 105.400 105.400 106.344 -0.944 RESID 14 (G): CA 45.240 45.240 43.537 1.703 RESID 14 (G): H 8.406 8.406 8.562 -0.156 RESID 15 (V): N 118.900 118.900 121.642 -2.742 RESID 15 (V): HA 5.330 5.330 4.848 0.482 RESID 15 (V): CA 59.210 59.210 60.407 -1.198 RESID 15 (V): CB 35.740 35.740 35.557 0.183 RESID 15 (V): H 8.854 8.854 8.382 0.472 RESID 16 (A): N 129.400 129.400 128.280 1.120 RESID 16 (A): HA 5.000 5.000 4.996 0.004 RESID 16 (A): CA 52.000 52.000 51.152 0.848 RESID 16 (A): CB 19.330 19.330 20.605 -1.275 RESID 16 (A): H 9.112 9.112 9.238 -0.126 RESID 17 (F): N 123.900 123.900 124.130 -0.230 RESID 17 (F): HA 4.740 4.740 4.777 -0.037 RESID 17 (F): CA 56.230 56.230 56.825 -0.595 RESID 17 (F): CB 40.000 40.000 40.283 -0.283 RESID 17 (F): H 8.785 8.785 8.227 0.558 RESID 18 (Y): N 118.100 118.100 118.053 0.047 RESID 18 (Y): HA 4.490 4.490 4.449 0.041 RESID 18 (Y): CA 55.300 55.300 57.720 -2.420 RESID 18 (Y): CB 42.810 42.810 42.393 0.417 RESID 18 (Y): H 7.288 7.288 7.681 -0.393 RESID 19 (N): N 116.800 116.800 119.535 -2.735 RESID 19 (N): HA 4.710 4.710 4.839 -0.129 RESID 19 (N): CA 52.940 52.940 53.552 -0.612 RESID 19 (N): CB 39.060 39.060 39.927 -0.867 RESID 19 (N): H 8.122 8.122 8.377 -0.255 RESID 20 (Y): N 122.000 122.000 124.161 -2.161 RESID 20 (Y): HA 4.710 4.710 4.581 0.129 RESID 20 (Y): CA 57.720 57.720 58.035 -0.315 RESID 20 (Y): CB 42.250 42.250 43.014 -0.764 RESID 20 (Y): H 8.994 8.994 8.855 0.139 RESID 21 (D): N 128.500 128.500 122.207 6.293 RESID 21 (D): HA 4.790 4.790 4.983 -0.193 RESID 21 (D): CA 52.370 52.370 51.400 0.970 RESID 21 (D): CB 41.130 41.130 42.929 -1.799 RESID 21 (D): H 7.839 7.839 7.997 -0.158 RESID 22 (A): N 125.200 125.200 123.615 1.585 RESID 22 (A): HA 4.050 4.050 4.615 -0.565 RESID 22 (A): CA 52.940 52.940 52.861 0.078 RESID 22 (A): CB 20.450 20.450 19.563 0.887 RESID 22 (A): H 8.107 8.107 8.501 -0.394 RESID 23 (R): N 122.200 122.200 119.100 3.100 RESID 23 (R): HA 4.350 4.350 4.524 -0.174 RESID 23 (R): CA 55.490 55.490 55.515 -0.025 RESID 23 (R): CB 30.700 30.700 31.109 -0.409 RESID 23 (R): H 8.889 8.889 8.580 0.309 RESID 24 (G): N 105.200 105.200 107.674 -2.474 RESID 24 (G): CA 44.500 44.500 45.301 -0.801 RESID 24 (G): H 7.267 7.267 7.684 -0.417 RESID 25 (A): N 122.200 122.200 122.596 -0.396 RESID 25 (A): HA 4.160 4.160 4.240 -0.080 RESID 25 (A): CA 54.440 54.440 54.282 0.158 RESID 25 (A): CB 18.770 18.770 18.762 0.009 RESID 25 (A): H 8.621 8.621 8.516 0.105 RESID 26 (D): N 114.700 114.700 118.188 -3.488 RESID 26 (D): HA 4.700 4.700 4.736 -0.036 RESID 26 (D): CA 53.870 53.870 53.731 0.139 RESID 26 (D): CB 40.390 40.390 40.816 -0.426 RESID 26 (D): H 8.949 8.949 8.546 0.403 RESID 27 (E): N 118.800 118.800 118.633 0.167 RESID 27 (E): HA 5.220 5.220 4.976 0.244 RESID 27 (E): CA 54.930 54.930 54.754 0.176 RESID 27 (E): CB 32.880 32.880 32.136 0.744 RESID 27 (E): H 7.542 7.542 7.538 0.004 RESID 28 (L): N 121.400 121.400 120.657 0.743 RESID 28 (L): HA 4.760 4.760 4.828 -0.068 RESID 28 (L): CA 53.120 53.120 54.411 -1.291 RESID 28 (L): CB 44.500 44.500 45.505 -1.004 RESID 28 (L): H 8.897 8.897 8.467 0.430 RESID 29 (S): N 115.700 115.700 118.581 -2.881 RESID 29 (S): HA 5.030 5.030 4.631 0.399 RESID 29 (S): CA 58.470 58.470 58.007 0.463 RESID 29 (S): CB 63.690 63.690 63.960 -0.270 RESID 29 (S): H 7.949 7.949 8.404 -0.455 RESID 30 (L): N 121.300 121.300 118.961 2.339 RESID 30 (L): HA 4.800 4.800 4.827 -0.027 RESID 30 (L): CA 52.940 52.940 55.352 -2.412 RESID 30 (L): CB 46.370 46.370 45.540 0.830 RESID 30 (L): H 9.503 9.503 8.697 0.806 RESID 31 (Q): N 123.100 123.100 120.749 2.351 RESID 31 (Q): HA 5.070 5.070 4.631 0.439 RESID 31 (Q): CA 52.940 52.940 53.603 -0.663 RESID 31 (Q): CB 31.190 31.190 32.505 -1.315 RESID 31 (Q): H 9.152 9.152 8.323 0.829 RESID 32 (I): N 120.800 120.800 120.673 0.127 RESID 32 (I): HA 3.030 3.030 3.907 -0.877 RESID 32 (I): CA 64.250 64.250 62.477 1.772 RESID 32 (I): CB 37.940 37.940 37.435 0.504 RESID 32 (I): H 8.019 8.019 8.516 -0.497 RESID 33 (G): N 115.700 115.700 114.363 1.337 RESID 33 (G): CA 44.500 44.500 44.883 -0.383 RESID 33 (G): H 8.777 8.777 8.831 -0.054 RESID 34 (D): N 122.300 122.300 121.275 1.025 RESID 34 (D): HA 4.640 4.640 4.908 -0.268 RESID 34 (D): CA 55.860 55.860 53.454 2.406 RESID 34 (D): CB 41.310 41.310 42.734 -1.424 RESID 34 (D): H 8.690 8.690 7.750 0.940 RESID 35 (T): N 117.900 117.900 116.298 1.602 RESID 35 (T): HA 5.160 5.160 5.323 -0.163 RESID 35 (T): CA 61.450 61.450 61.618 -0.168 RESID 35 (T): CB 69.090 69.090 70.718 -1.627 RESID 35 (T): H 8.389 8.389 8.394 -0.005 RESID 36 (V): N 118.200 118.200 117.742 0.458 RESID 36 (V): HA 5.100 5.100 4.430 0.670 RESID 36 (V): CA 57.910 57.910 60.168 -2.258 RESID 36 (V): CB 34.190 34.190 34.382 -0.192 RESID 36 (V): H 9.019 9.019 9.126 -0.107 RESID 37 (H): N 122.100 122.100 119.248 2.852 RESID 37 (H): HA 4.840 4.840 4.994 -0.154 RESID 37 (H): CA 52.560 52.560 54.270 -1.710 RESID 37 (H): CB 31.260 31.260 33.574 -2.314 RESID 37 (H): H 8.489 8.489 8.589 -0.100 RESID 38 (I): N 126.400 126.400 124.938 1.462 RESID 38 (I): HA 3.780 3.780 4.122 -0.342 RESID 38 (I): CA 61.640 61.640 61.135 0.505 RESID 38 (I): CB 38.880 38.880 38.276 0.604 RESID 38 (I): H 8.636 8.636 8.373 0.263 RESID 39 (L): N 126.000 126.000 125.213 0.787 RESID 39 (L): HA 4.400 4.400 4.764 -0.364 RESID 39 (L): CA 55.490 55.490 55.401 0.089 RESID 39 (L): CB 43.750 43.750 44.188 -0.438 RESID 39 (L): H 9.162 9.162 8.330 0.832 RESID 40 (E): N 115.100 115.100 118.075 -2.975 RESID 40 (E): HA 7.895 7.895 4.798 3.097 RESID 41 (T): N 116.400 116.400 112.109 4.291 RESID 41 (T): HA 4.270 4.270 5.004 -0.734 RESID 41 (T): CA 60.890 60.890 60.973 -0.083 RESID 41 (T): CB 69.650 69.650 71.203 -1.553 RESID 41 (T): H 8.162 8.162 8.588 -0.426 RESID 43 (E): N 123.300 123.300 121.548 1.752 RESID 43 (E): HA 4.270 4.270 3.717 0.553 RESID 43 (E): CA 57.350 57.350 56.993 0.357 RESID 43 (E): CB 26.790 26.790 28.270 -1.480 RESID 43 (E): H 8.108 8.108 8.658 -0.550 RESID 44 (G): CA 45.440 45.440 45.188 0.252 RESID 45 (W): N 124.100 124.100 118.455 5.645 RESID 45 (W): HA 4.690 4.690 4.847 -0.157 RESID 45 (W): H 8.590 8.590 7.358 1.232 RESID 46 (Y): HA 5.600 5.600 4.635 0.965 RESID 46 (Y): CA 54.060 54.060 56.892 -2.832 RESID 46 (Y): CB 42.060 42.060 39.821 2.239 RESID 47 (R): N 118.100 118.100 124.692 -6.592 RESID 47 (R): HA 5.070 5.070 4.810 0.260 RESID 47 (R): CA 54.060 54.060 54.673 -0.613 RESID 47 (R): CB 33.250 33.250 32.690 0.560 RESID 47 (R): H 8.495 8.495 8.724 -0.229 RESID 48 (G): N 114.000 114.000 114.912 -0.912 RESID 48 (G): CA 46.560 46.560 46.433 0.127 RESID 48 (G): H 9.183 9.183 9.066 0.117 RESID 49 (Y): N 116.200 116.200 117.065 -0.865 RESID 49 (Y): HA 5.380 5.380 5.060 0.320 RESID 49 (Y): CA 55.110 55.110 57.070 -1.960 RESID 49 (Y): CB 40.750 40.750 39.410 1.340 RESID 49 (Y): H 8.199 8.199 8.500 -0.301 RESID 50 (T): N 112.200 112.200 111.294 0.906 RESID 50 (T): HA 5.120 5.120 4.313 0.807 RESID 50 (T): CA 59.770 59.770 61.102 -1.333 RESID 50 (T): CB 69.460 69.460 69.987 -0.527 RESID 50 (T): H 9.436 9.436 8.470 0.966 RESID 51 (L): N 121.300 121.300 119.666 1.634 RESID 51 (L): HA 4.230 4.230 4.285 -0.055 RESID 51 (L): CA 56.790 56.790 55.269 1.521 RESID 51 (L): CB 40.000 40.000 41.750 -1.750 RESID 51 (L): H 8.313 8.313 8.152 0.161 RESID 52 (R): N 116.600 116.600 117.824 -1.224 RESID 52 (R): HA 4.250 4.250 4.207 0.043 RESID 52 (R): CA 57.350 57.350 57.400 -0.050 RESID 52 (R): CB 30.510 30.510 31.042 -0.532 RESID 52 (R): H 8.053 8.053 7.939 0.114 RESID 53 (K): N 122.600 122.600 118.340 4.260 RESID 53 (K): HA 4.620 4.620 4.525 0.095 RESID 53 (K): CA 54.620 54.620 55.621 -1.001 RESID 53 (K): CB 32.310 32.310 33.980 -1.671 RESID 53 (K): H 7.655 7.655 7.571 0.084 RESID 54 (K): N 124.900 124.900 125.772 -0.872 RESID 54 (K): HA 4.090 4.090 4.340 -0.250 RESID 54 (K): CA 58.470 58.470 58.517 -0.048 RESID 54 (K): CB 32.130 32.130 32.693 -0.563 RESID 54 (K): H 8.499 8.499 8.893 -0.394 RESID 55 (S): N 110.100 110.100 113.645 -3.545 RESID 55 (S): HA 4.140 4.140 4.280 -0.140 RESID 55 (S): CA 58.470 58.470 59.663 -1.193 RESID 55 (S): CB 63.310 63.310 63.271 0.039 RESID 55 (S): H 7.862 7.862 8.009 -0.147 RESID 56 (K): N 124.000 124.000 122.326 1.674 RESID 56 (K): HA 4.700 4.700 4.447 0.253 RESID 56 (K): CA 54.810 54.810 55.372 -0.562 RESID 56 (K): CB 33.250 33.250 32.905 0.345 RESID 56 (K): H 7.481 7.481 7.953 -0.472 RESID 57 (K): N 125.700 125.700 121.894 3.806 RESID 57 (K): HA 5.330 5.330 4.675 0.655 RESID 57 (K): CA 54.620 54.620 54.880 -0.260 RESID 57 (K): CB 34.240 34.240 36.519 -2.279 RESID 57 (K): H 8.475 8.475 8.414 0.061 RESID 58 (G): N 109.400 109.400 107.140 2.260 RESID 58 (G): CA 45.620 45.620 45.372 0.248 RESID 58 (G): H 9.073 9.073 8.461 0.612 RESID 59 (I): N 113.900 113.900 117.259 -3.359 RESID 59 (I): HA 6.000 6.000 5.416 0.584 RESID 59 (I): CA 59.590 59.590 58.698 0.892 RESID 59 (I): CB 41.140 41.140 42.293 -1.153 RESID 59 (I): H 8.628 8.628 8.241 0.387 RESID 60 (F): N 116.900 116.900 115.923 0.977 RESID 60 (F): HA 5.120 5.120 5.093 0.027 RESID 60 (F): CA 54.060 54.060 55.175 -1.115 RESID 60 (F): CB 37.190 37.190 40.078 -2.888 RESID 60 (F): H 8.724 8.724 8.584 0.140 RESID 61 (P): HA 3.480 3.480 3.527 -0.047 RESID 61 (P): CA 62.200 62.200 62.458 -0.258 RESID 61 (P): CB 31.190 31.190 30.859 0.331 RESID 62 (A): N 124.600 124.600 128.350 -3.750 RESID 62 (A): HA 3.720 3.720 4.220 -0.500 RESID 62 (A): CA 54.370 54.370 54.451 -0.081 RESID 62 (A): CB 17.650 17.650 18.363 -0.713 RESID 62 (A): H 7.898 7.898 8.489 -0.591 RESID 63 (S): N 109.700 109.700 112.626 -2.926 RESID 63 (S): HA 4.200 4.200 4.079 0.121 RESID 63 (S): CA 59.400 59.400 60.593 -1.193 RESID 63 (S): CB 62.380 62.380 62.697 -0.317 RESID 63 (S): H 8.030 8.030 8.029 0.001 RESID 64 (Y): N 120.300 120.300 117.354 2.946 RESID 64 (Y): HA 4.260 4.260 4.738 -0.478 RESID 64 (Y): CA 57.720 57.720 56.178 1.542 RESID 64 (Y): CB 37.560 37.560 37.220 0.340 RESID 64 (Y): H 7.124 7.124 7.099 0.025 RESID 65 (I): N 118.000 118.000 118.058 -0.058 RESID 65 (I): HA 4.830 4.830 5.080 -0.250 RESID 65 (I): CA 56.980 56.980 58.920 -1.940 RESID 65 (I): CB 39.630 39.630 42.629 -2.999 RESID 65 (I): H 7.671 7.671 7.597 0.074 RESID 66 (H): N 124.500 124.500 121.552 2.948 RESID 66 (H): HA 5.130 5.130 4.790 0.340 RESID 66 (H): CA 53.060 53.060 54.470 -1.410 RESID 66 (H): CB 30.510 30.510 33.494 -2.984 RESID 66 (H): H 9.159 9.159 8.641 0.518 RESID 67 (L): N 127.400 127.400 126.615 0.785 RESID 67 (L): HA 4.560 4.560 5.040 -0.480 RESID 67 (L): CA 55.300 55.300 54.738 0.562 RESID 67 (L): CB 42.060 42.060 43.305 -1.245 RESID 67 (L): H 8.979 8.979 8.769 0.210 RESID 68 (K): N 121.900 121.900 121.586 0.314 RESID 68 (K): HA 4.490 4.490 4.317 0.173 RESID 68 (K): CA 55.110 55.110 55.565 -0.455 RESID 68 (K): CB 34.610 34.610 34.153 0.457 RESID 68 (K): H 8.499 8.499 8.696 -0.197 RESID 69 (E): N 122.100 122.100 125.273 -3.173 RESID 69 (E): HA 4.290 4.290 4.269 0.021 RESID 69 (E): CA 56.610 56.610 56.555 0.055 RESID 69 (E): CB 30.330 30.330 28.588 1.742 RESID 69 (E): H 8.569 8.569 8.887 -0.318 RESID 70 (A): N 123.300 123.300 126.038 -2.738 RESID 70 (A): HA 4.210 4.210 4.407 -0.198 RESID 70 (A): CA 51.810 51.810 52.203 -0.393 RESID 70 (A): CB 19.700 19.700 19.398 0.302 RESID 70 (A): H 8.181 8.181 8.072 0.109 RESID 71 (I): N 120.000 120.000 118.584 1.416 RESID 71 (I): HA 4.070 4.070 4.338 -0.268 RESID 71 (I): CA 60.330 60.330 60.256 0.074 RESID 71 (I): CB 38.690 38.690 39.796 -1.106 RESID 71 (I): H 7.789 7.789 8.140 -0.351 RESID 72 (V): N 124.400 124.400 119.521 4.879 RESID 72 (V): HA 4.070 4.070 4.546 -0.476 RESID 72 (V): CA 61.640 61.640 60.416 1.224 RESID 72 (V): CB 32.690 32.690 35.195 -2.505 RESID 72 (V): H 8.089 8.089 8.174 -0.085 RESID 73 (E): N 125.940 125.940 121.207 4.733 RESID 73 (E): HA 4.300 4.300 4.574 -0.274 RESID 73 (E): CA 56.610 56.610 55.691 0.918 RESID 73 (E): CB 30.710 30.710 30.806 -0.096 RESID 73 (E): H 8.464 8.464 8.466 -0.002 N HA C CA CB H RESID 14 (G): -0.944 ----- ----- 1.703 ----- -0.156 RESID 15 (V): -2.742 0.482 ----- -1.198 0.183 0.472 RESID 16 (A): 1.120 0.004 ----- 0.848 -1.275 -0.126 RESID 17 (F): -0.230 -0.037 ----- -0.595 -0.283 0.558 RESID 18 (Y): 0.047 0.041 ----- -2.420 0.417 -0.393 RESID 19 (N): -2.735 -0.129 ----- -0.612 -0.867 -0.255 RESID 20 (Y): -2.161 0.129 ----- -0.315 -0.764 0.139 RESID 21 (D): 6.293 -0.193 ----- 0.970 -1.799 -0.158 RESID 22 (A): 1.585 -0.565 ----- 0.078 0.887 -0.394 RESID 23 (R): 3.100 -0.174 ----- -0.025 -0.409 0.309 RESID 24 (G): -2.474 ----- ----- -0.801 ----- -0.417 RESID 25 (A): -0.396 -0.080 ----- 0.158 0.009 0.105 RESID 26 (D): -3.488 -0.036 ----- 0.139 -0.426 0.403 RESID 27 (E): 0.167 0.244 ----- 0.176 0.744 0.004 RESID 28 (L): 0.743 -0.068 ----- -1.291 -1.004 0.430 RESID 29 (S): -2.881 0.399 ----- 0.463 -0.270 -0.455 RESID 30 (L): 2.339 -0.027 ----- -2.412 0.830 0.806 RESID 31 (Q): 2.351 0.439 ----- -0.663 -1.315 0.829 RESID 32 (I): 0.127 -0.877 ----- 1.772 0.504 -0.497 RESID 33 (G): 1.337 ----- ----- -0.383 ----- -0.054 RESID 34 (D): 1.025 -0.268 ----- 2.406 -1.424 0.940 RESID 35 (T): 1.602 -0.163 ----- -0.168 -1.627 -0.005 RESID 36 (V): 0.458 0.670 ----- -2.258 -0.192 -0.107 RESID 37 (H): 2.852 -0.154 ----- -1.710 -2.314 -0.100 RESID 38 (I): 1.462 -0.342 ----- 0.505 0.604 0.263 RESID 39 (L): 0.787 -0.364 ----- 0.089 -0.438 0.832 RESID 40 (E): -2.975 3.097 ----- ----- ----- ----- RESID 41 (T): 4.291 -0.734 ----- -0.083 -1.553 -0.426 RESID 43 (E): 1.752 0.553 ----- 0.357 -1.480 -0.550 RESID 44 (G): ----- ----- ----- 0.252 ----- ----- RESID 45 (W): 5.645 -0.157 ----- ----- ----- 1.232 RESID 46 (Y): ----- 0.965 ----- -2.832 2.239 ----- RESID 47 (R): -6.592 0.260 ----- -0.613 0.560 -0.229 RESID 48 (G): -0.912 ----- ----- 0.127 ----- 0.117 RESID 49 (Y): -0.865 0.320 ----- -1.960 1.340 -0.301 RESID 50 (T): 0.906 0.807 ----- -1.333 -0.527 0.966 RESID 51 (L): 1.634 -0.055 ----- 1.521 -1.750 0.161 RESID 52 (R): -1.224 0.043 ----- -0.050 -0.532 0.114 RESID 53 (K): 4.260 0.095 ----- -1.001 -1.671 0.084 RESID 54 (K): -0.872 -0.250 ----- -0.048 -0.563 -0.394 RESID 55 (S): -3.545 -0.140 ----- -1.193 0.039 -0.147 RESID 56 (K): 1.674 0.253 ----- -0.562 0.345 -0.472 RESID 57 (K): 3.806 0.655 ----- -0.260 -2.279 0.061 RESID 58 (G): 2.260 ----- ----- 0.248 ----- 0.612 RESID 59 (I): -3.359 0.584 ----- 0.892 -1.153 0.387 RESID 60 (F): 0.977 0.027 ----- -1.115 -2.888 0.140 RESID 61 (P): ----- -0.047 ----- -0.258 0.331 ----- RESID 62 (A): -3.750 -0.500 ----- -0.081 -0.713 -0.591 RESID 63 (S): -2.926 0.121 ----- -1.193 -0.317 0.001 RESID 64 (Y): 2.946 -0.478 ----- 1.542 0.340 0.025 RESID 65 (I): -0.058 -0.250 ----- -1.940 -2.999 0.074 RESID 66 (H): 2.948 0.340 ----- -1.410 -2.984 0.518 RESID 67 (L): 0.785 -0.480 ----- 0.562 -1.245 0.210 RESID 68 (K): 0.314 0.173 ----- -0.455 0.457 -0.197 RESID 69 (E): -3.173 0.021 ----- 0.055 1.742 -0.318 RESID 70 (A): -2.738 -0.198 ----- -0.393 0.302 0.109 RESID 71 (I): 1.416 -0.268 ----- 0.074 -1.106 -0.351 RESID 72 (V): 4.879 -0.476 ----- 1.224 -2.505 -0.085 RESID 73 (E): 4.733 -0.274 ----- 0.918 -0.096 -0.002 DATA CS_STAT_INFO N RMS: 2.717 ppm Count: 56 Average Difference: -0.385 +/- 2.713 ppm DATA CS_STAT_INFO HA RMS: 0.578 ppm Count: 54 Average Difference: -0.072 +/- 0.579 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.150 ppm Count: 58 Average Difference: 0.284 +/- 1.124 ppm DATA CS_STAT_INFO CB RMS: 1.313 ppm Count: 52 Average Difference: 0.525 +/- 1.216 ppm DATA CS_STAT_INFO HN RMS: 0.429 ppm Count: 55 Average Difference: -0.068 +/- 0.427 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 13 (Y): HA 5.560 5.560 4.576 0.984 RESID 13 (Y): CA 55.860 55.860 56.523 -0.663 RESID 13 (Y): CB 42.440 42.440 40.795 1.645 RESID 14 (G): N 105.400 105.400 107.944 -2.544 RESID 14 (G): CA 45.240 45.240 44.295 0.945 RESID 14 (G): H 8.406 8.406 8.539 -0.133 RESID 15 (V): N 118.900 118.900 126.799 -7.899 RESID 15 (V): HA 5.330 5.330 4.719 0.611 RESID 15 (V): CA 59.210 59.210 60.924 -1.714 RESID 15 (V): CB 35.740 35.740 33.449 2.291 RESID 15 (V): H 8.854 8.854 8.528 0.326 RESID 16 (A): N 129.400 129.400 129.235 0.165 RESID 16 (A): HA 5.000 5.000 4.757 0.243 RESID 16 (A): CA 52.000 52.000 51.645 0.355 RESID 16 (A): CB 19.330 19.330 20.044 -0.714 RESID 16 (A): H 9.112 9.112 8.944 0.168 RESID 17 (F): N 123.900 123.900 123.610 0.290 RESID 17 (F): HA 4.740 4.740 4.667 0.073 RESID 17 (F): CA 56.230 56.230 57.773 -1.543 RESID 17 (F): CB 40.000 40.000 40.559 -0.558 RESID 17 (F): H 8.785 8.785 8.996 -0.211 RESID 18 (Y): N 118.100 118.100 118.928 -0.828 RESID 18 (Y): HA 4.490 4.490 4.473 0.017 RESID 18 (Y): CA 55.300 55.300 57.557 -2.257 RESID 18 (Y): CB 42.810 42.810 41.625 1.185 RESID 18 (Y): H 7.288 7.288 7.370 -0.082 RESID 19 (N): N 116.800 116.800 122.123 -5.323 RESID 19 (N): HA 4.710 4.710 4.906 -0.196 RESID 19 (N): CA 52.940 52.940 53.382 -0.442 RESID 19 (N): CB 39.060 39.060 39.417 -0.357 RESID 19 (N): H 8.122 8.122 8.414 -0.292 RESID 20 (Y): N 122.000 122.000 125.657 -3.657 RESID 20 (Y): HA 4.710 4.710 4.886 -0.176 RESID 20 (Y): CA 57.720 57.720 57.246 0.474 RESID 20 (Y): CB 42.250 42.250 42.824 -0.574 RESID 20 (Y): H 8.994 8.994 9.232 -0.238 RESID 21 (D): N 128.500 128.500 123.481 5.019 RESID 21 (D): HA 4.790 4.790 4.717 0.073 RESID 21 (D): CA 52.370 52.370 52.499 -0.129 RESID 21 (D): CB 41.130 41.130 44.210 -3.080 RESID 21 (D): H 7.839 7.839 7.711 0.128 RESID 22 (A): N 125.200 125.200 122.630 2.570 RESID 22 (A): HA 4.050 4.050 4.160 -0.110 RESID 22 (A): CA 52.940 52.940 53.309 -0.370 RESID 22 (A): CB 20.450 20.450 18.951 1.498 RESID 22 (A): H 8.107 8.107 8.260 -0.153 RESID 23 (R): N 122.200 122.200 123.670 -1.470 RESID 23 (R): HA 4.350 4.350 4.429 -0.079 RESID 23 (R): CA 55.490 55.490 55.541 -0.051 RESID 23 (R): CB 30.700 30.700 30.633 0.067 RESID 23 (R): H 8.889 8.889 8.835 0.054 RESID 24 (G): N 105.200 105.200 107.021 -1.821 RESID 24 (G): CA 44.500 44.500 45.201 -0.701 RESID 24 (G): H 7.267 7.267 7.560 -0.293 RESID 25 (A): N 122.200 122.200 122.643 -0.443 RESID 25 (A): HA 4.160 4.160 4.236 -0.076 RESID 25 (A): CA 54.440 54.440 54.245 0.195 RESID 25 (A): CB 18.770 18.770 18.703 0.067 RESID 25 (A): H 8.621 8.621 8.462 0.159 RESID 26 (D): N 114.700 114.700 118.942 -4.242 RESID 26 (D): HA 4.700 4.700 4.739 -0.039 RESID 26 (D): CA 53.870 53.870 53.656 0.214 RESID 26 (D): CB 40.390 40.390 40.408 -0.018 RESID 26 (D): H 8.949 8.949 8.474 0.475 RESID 27 (E): N 118.800 118.800 119.241 -0.441 RESID 27 (E): HA 5.220 5.220 4.840 0.380 RESID 27 (E): CA 54.930 54.930 55.304 -0.374 RESID 27 (E): CB 32.880 32.880 31.369 1.511 RESID 27 (E): H 7.542 7.542 7.524 0.018 RESID 28 (L): N 121.400 121.400 120.180 1.220 RESID 28 (L): HA 4.760 4.760 4.750 0.010 RESID 28 (L): CA 53.120 53.120 54.497 -1.377 RESID 28 (L): CB 44.500 44.500 45.274 -0.774 RESID 28 (L): H 8.897 8.897 8.392 0.505 RESID 29 (S): N 115.700 115.700 120.664 -4.964 RESID 29 (S): HA 5.030 5.030 4.908 0.122 RESID 29 (S): CA 58.470 58.470 58.160 0.310 RESID 29 (S): CB 63.690 63.690 64.582 -0.892 RESID 29 (S): H 7.949 7.949 8.394 -0.445 RESID 30 (L): N 121.300 121.300 119.794 1.506 RESID 30 (L): HA 4.800 4.800 4.697 0.103 RESID 30 (L): CA 52.940 52.940 55.624 -2.684 RESID 30 (L): CB 46.370 46.370 46.657 -0.287 RESID 30 (L): H 9.503 9.503 8.492 1.012 RESID 31 (Q): N 123.100 123.100 119.663 3.437 RESID 31 (Q): HA 5.070 5.070 4.772 0.298 RESID 31 (Q): CA 52.940 52.940 54.154 -1.214 RESID 31 (Q): CB 31.190 31.190 32.143 -0.953 RESID 31 (Q): H 9.152 9.152 8.298 0.854 RESID 32 (I): N 120.800 120.800 120.053 0.747 RESID 32 (I): HA 3.030 3.030 3.579 -0.549 RESID 32 (I): CA 64.250 64.250 62.495 1.755 RESID 32 (I): CB 37.940 37.940 37.312 0.628 RESID 32 (I): H 8.019 8.019 8.487 -0.468 RESID 33 (G): N 115.700 115.700 114.094 1.606 RESID 33 (G): CA 44.500 44.500 44.928 -0.428 RESID 33 (G): H 8.777 8.777 8.586 0.191 RESID 34 (D): N 122.300 122.300 121.241 1.059 RESID 34 (D): HA 4.640 4.640 4.990 -0.350 RESID 34 (D): CA 55.860 55.860 53.805 2.055 RESID 34 (D): CB 41.310 41.310 41.984 -0.674 RESID 34 (D): H 8.690 8.690 7.576 1.114 RESID 35 (T): N 117.900 117.900 115.343 2.557 RESID 35 (T): HA 5.160 5.160 5.148 0.012 RESID 35 (T): CA 61.450 61.450 61.338 0.112 RESID 35 (T): CB 69.090 69.090 70.739 -1.649 RESID 35 (T): H 8.389 8.389 8.188 0.201 RESID 36 (V): N 118.200 118.200 118.025 0.175 RESID 36 (V): HA 5.100 5.100 4.850 0.250 RESID 36 (V): CA 57.910 57.910 59.765 -1.855 RESID 36 (V): CB 34.190 34.190 34.229 -0.039 RESID 36 (V): H 9.019 9.019 9.041 -0.022 RESID 37 (H): N 122.100 122.100 119.362 2.738 RESID 37 (H): HA 4.840 4.840 4.937 -0.097 RESID 37 (H): CA 52.560 52.560 54.141 -1.581 RESID 37 (H): CB 31.260 31.260 32.729 -1.469 RESID 37 (H): H 8.489 8.489 8.699 -0.210 RESID 38 (I): N 126.400 126.400 126.463 -0.063 RESID 38 (I): HA 3.780 3.780 4.367 -0.587 RESID 38 (I): CA 61.640 61.640 61.158 0.482 RESID 38 (I): CB 38.880 38.880 39.132 -0.251 RESID 38 (I): H 8.636 8.636 8.778 -0.142 RESID 39 (L): N 126.000 126.000 124.448 1.552 RESID 39 (L): HA 4.400 4.400 4.740 -0.340 RESID 39 (L): CA 55.490 55.490 55.016 0.474 RESID 39 (L): CB 43.750 43.750 44.451 -0.701 RESID 39 (L): H 9.162 9.162 8.983 0.179 RESID 40 (E): N 115.100 115.100 117.860 -2.760 RESID 40 (E): HA 7.895 7.895 4.817 3.078 RESID 41 (T): N 116.400 116.400 109.278 7.122 RESID 41 (T): HA 4.270 4.270 4.710 -0.440 RESID 41 (T): CA 60.890 60.890 60.612 0.278 RESID 41 (T): CB 69.650 69.650 70.768 -1.118 RESID 41 (T): H 8.162 8.162 8.346 -0.184 RESID 43 (E): N 123.300 123.300 121.160 2.140 RESID 43 (E): HA 4.270 4.270 4.319 -0.049 RESID 43 (E): CA 57.350 57.350 55.012 2.338 RESID 43 (E): CB 26.790 26.790 29.512 -2.722 RESID 43 (E): H 8.108 8.108 8.358 -0.250 RESID 44 (G): CA 45.440 45.440 45.604 -0.164 RESID 45 (W): N 124.100 124.100 119.115 4.985 RESID 45 (W): HA 4.690 4.690 4.664 0.026 RESID 45 (W): H 8.590 8.590 7.389 1.201 RESID 46 (Y): HA 5.600 5.600 4.600 1.000 RESID 46 (Y): CA 54.060 54.060 57.080 -3.020 RESID 46 (Y): CB 42.060 42.060 42.140 -0.080 RESID 47 (R): N 118.100 118.100 120.841 -2.741 RESID 47 (R): HA 5.070 5.070 4.932 0.138 RESID 47 (R): CA 54.060 54.060 54.212 -0.152 RESID 47 (R): CB 33.250 33.250 34.569 -1.319 RESID 47 (R): H 8.495 8.495 9.090 -0.595 RESID 48 (G): N 114.000 114.000 112.970 1.030 RESID 48 (G): CA 46.560 46.560 46.252 0.308 RESID 48 (G): H 9.183 9.183 9.149 0.034 RESID 49 (Y): N 116.200 116.200 116.079 0.121 RESID 49 (Y): HA 5.380 5.380 5.071 0.309 RESID 49 (Y): CA 55.110 55.110 56.874 -1.764 RESID 49 (Y): CB 40.750 40.750 39.427 1.323 RESID 49 (Y): H 8.199 8.199 8.371 -0.172 RESID 50 (T): N 112.200 112.200 111.456 0.744 RESID 50 (T): HA 5.120 5.120 4.284 0.836 RESID 50 (T): CA 59.770 59.770 60.597 -0.827 RESID 50 (T): CB 69.460 69.460 69.937 -0.477 RESID 50 (T): H 9.436 9.436 8.311 1.125 RESID 51 (L): N 121.300 121.300 120.077 1.223 RESID 51 (L): HA 4.230 4.230 4.359 -0.129 RESID 51 (L): CA 56.790 56.790 55.312 1.478 RESID 51 (L): CB 40.000 40.000 42.005 -2.005 RESID 51 (L): H 8.313 8.313 8.283 0.030 RESID 52 (R): N 116.600 116.600 117.982 -1.382 RESID 52 (R): HA 4.250 4.250 4.177 0.073 RESID 52 (R): CA 57.350 57.350 57.126 0.224 RESID 52 (R): CB 30.510 30.510 30.924 -0.414 RESID 52 (R): H 8.053 8.053 7.833 0.220 RESID 53 (K): N 122.600 122.600 118.947 3.653 RESID 53 (K): HA 4.620 4.620 4.521 0.099 RESID 53 (K): CA 54.620 54.620 55.826 -1.206 RESID 53 (K): CB 32.310 32.310 34.394 -2.084 RESID 53 (K): H 7.655 7.655 7.519 0.136 RESID 54 (K): N 124.900 124.900 123.205 1.695 RESID 54 (K): HA 4.090 4.090 4.279 -0.189 RESID 54 (K): CA 58.470 58.470 58.034 0.436 RESID 54 (K): CB 32.130 32.130 32.599 -0.469 RESID 54 (K): H 8.499 8.499 8.707 -0.208 RESID 55 (S): N 110.100 110.100 114.473 -4.373 RESID 55 (S): HA 4.140 4.140 4.272 -0.132 RESID 55 (S): CA 58.470 58.470 60.042 -1.572 RESID 55 (S): CB 63.310 63.310 62.714 0.596 RESID 55 (S): H 7.862 7.862 8.015 -0.153 RESID 56 (K): N 124.000 124.000 122.157 1.843 RESID 56 (K): HA 4.700 4.700 4.349 0.351 RESID 56 (K): CA 54.810 54.810 55.673 -0.863 RESID 56 (K): CB 33.250 33.250 31.752 1.498 RESID 56 (K): H 7.481 7.481 8.239 -0.758 RESID 57 (K): N 125.700 125.700 121.627 4.073 RESID 57 (K): HA 5.330 5.330 4.543 0.787 RESID 57 (K): CA 54.620 54.620 55.071 -0.451 RESID 57 (K): CB 34.240 34.240 35.135 -0.895 RESID 57 (K): H 8.475 8.475 7.784 0.691 RESID 58 (G): N 109.400 109.400 107.672 1.728 RESID 58 (G): CA 45.620 45.620 45.377 0.243 RESID 58 (G): H 9.073 9.073 8.842 0.231 RESID 59 (I): N 113.900 113.900 118.230 -4.330 RESID 59 (I): HA 6.000 6.000 4.881 1.119 RESID 59 (I): CA 59.590 59.590 58.627 0.963 RESID 59 (I): CB 41.140 41.140 42.280 -1.140 RESID 59 (I): H 8.628 8.628 8.154 0.474 RESID 60 (F): N 116.900 116.900 114.048 2.852 RESID 60 (F): HA 5.120 5.120 5.149 -0.029 RESID 60 (F): CA 54.060 54.060 55.249 -1.189 RESID 60 (F): CB 37.190 37.190 39.486 -2.296 RESID 60 (F): H 8.724 8.724 8.438 0.286 RESID 61 (P): HA 3.480 3.480 3.670 -0.190 RESID 61 (P): CA 62.200 62.200 61.818 0.382 RESID 61 (P): CB 31.190 31.190 31.451 -0.261 RESID 62 (A): N 124.600 124.600 126.051 -1.451 RESID 62 (A): HA 3.720 3.720 4.138 -0.418 RESID 62 (A): CA 54.370 54.370 54.780 -0.410 RESID 62 (A): CB 17.650 17.650 18.353 -0.703 RESID 62 (A): H 7.898 7.898 8.267 -0.369 RESID 63 (S): N 109.700 109.700 112.753 -3.053 RESID 63 (S): HA 4.200 4.200 4.307 -0.107 RESID 63 (S): CA 59.400 59.400 60.527 -1.127 RESID 63 (S): CB 62.380 62.380 63.012 -0.632 RESID 63 (S): H 8.030 8.030 7.991 0.039 RESID 64 (Y): N 120.300 120.300 119.221 1.079 RESID 64 (Y): HA 4.260 4.260 4.423 -0.163 RESID 64 (Y): CA 57.720 57.720 59.520 -1.800 RESID 64 (Y): CB 37.560 37.560 38.381 -0.821 RESID 64 (Y): H 7.124 7.124 7.998 -0.874 RESID 65 (I): N 118.000 118.000 115.764 2.236 RESID 65 (I): HA 4.830 4.830 5.018 -0.188 RESID 65 (I): CA 56.980 56.980 60.022 -3.042 RESID 65 (I): CB 39.630 39.630 40.281 -0.650 RESID 65 (I): H 7.671 7.671 7.474 0.197 RESID 66 (H): N 124.500 124.500 126.538 -2.038 RESID 66 (H): HA 5.130 5.130 5.028 0.102 RESID 66 (H): CA 53.060 53.060 54.207 -1.147 RESID 66 (H): CB 30.510 30.510 33.566 -3.057 RESID 66 (H): H 9.159 9.159 8.999 0.160 RESID 67 (L): N 127.400 127.400 127.619 -0.219 RESID 67 (L): HA 4.560 4.560 4.679 -0.119 RESID 67 (L): CA 55.300 55.300 56.365 -1.065 RESID 67 (L): CB 42.060 42.060 42.758 -0.698 RESID 67 (L): H 8.979 8.979 8.872 0.107 RESID 68 (K): N 121.900 121.900 121.632 0.268 RESID 68 (K): HA 4.490 4.490 4.596 -0.106 RESID 68 (K): CA 55.110 55.110 55.434 -0.324 RESID 68 (K): CB 34.610 34.610 36.544 -1.935 RESID 68 (K): H 8.499 8.499 9.102 -0.603 RESID 69 (E): N 122.100 122.100 122.730 -0.630 RESID 69 (E): HA 4.290 4.290 4.267 0.023 RESID 69 (E): CA 56.610 56.610 56.836 -0.226 RESID 69 (E): CB 30.330 30.330 29.660 0.670 RESID 69 (E): H 8.569 8.569 8.762 -0.193 RESID 70 (A): N 123.300 123.300 127.223 -3.923 RESID 70 (A): HA 4.210 4.210 4.088 0.122 RESID 70 (A): CA 51.810 51.810 52.416 -0.606 RESID 70 (A): CB 19.700 19.700 18.079 1.621 RESID 70 (A): H 8.181 8.181 8.346 -0.165 RESID 71 (I): N 120.000 120.000 118.207 1.793 RESID 71 (I): HA 4.070 4.070 4.117 -0.047 RESID 71 (I): CA 60.330 60.330 60.707 -0.377 RESID 71 (I): CB 38.690 38.690 38.363 0.327 RESID 71 (I): H 7.789 7.789 8.182 -0.393 RESID 72 (V): N 124.400 124.400 122.276 2.124 RESID 72 (V): HA 4.070 4.070 4.145 -0.075 RESID 72 (V): CA 61.640 61.640 61.753 -0.113 RESID 72 (V): CB 32.690 32.690 32.181 0.508 RESID 72 (V): H 8.089 8.089 8.052 0.037 RESID 73 (E): N 125.940 125.940 118.639 7.301 RESID 73 (E): HA 4.300 4.300 4.163 0.137 RESID 73 (E): CA 56.610 56.610 56.772 -0.162 RESID 73 (E): CB 30.710 30.710 29.722 0.988 RESID 73 (E): H 8.464 8.464 8.399 0.065 N HA C CA CB H RESID 14 (G): -2.544 ----- ----- 0.945 ----- -0.133 RESID 15 (V): -7.899 0.611 ----- -1.714 2.291 0.326 RESID 16 (A): 0.165 0.243 ----- 0.355 -0.714 0.168 RESID 17 (F): 0.290 0.073 ----- -1.543 -0.558 -0.211 RESID 18 (Y): -0.828 0.017 ----- -2.257 1.185 -0.082 RESID 19 (N): -5.323 -0.196 ----- -0.442 -0.357 -0.292 RESID 20 (Y): -3.657 -0.176 ----- 0.474 -0.574 -0.238 RESID 21 (D): 5.019 0.073 ----- -0.129 -3.080 0.128 RESID 22 (A): 2.570 -0.110 ----- -0.370 1.498 -0.153 RESID 23 (R): -1.470 -0.079 ----- -0.051 0.067 0.054 RESID 24 (G): -1.821 ----- ----- -0.701 ----- -0.293 RESID 25 (A): -0.443 -0.076 ----- 0.195 0.067 0.159 RESID 26 (D): -4.242 -0.039 ----- 0.214 -0.018 0.475 RESID 27 (E): -0.441 0.380 ----- -0.374 1.511 0.018 RESID 28 (L): 1.220 0.010 ----- -1.377 -0.774 0.505 RESID 29 (S): -4.964 0.122 ----- 0.310 -0.892 -0.445 RESID 30 (L): 1.506 0.103 ----- -2.684 -0.287 1.012 RESID 31 (Q): 3.437 0.298 ----- -1.214 -0.953 0.854 RESID 32 (I): 0.747 -0.549 ----- 1.755 0.628 -0.468 RESID 33 (G): 1.606 ----- ----- -0.428 ----- 0.191 RESID 34 (D): 1.059 -0.350 ----- 2.055 -0.674 1.114 RESID 35 (T): 2.557 0.012 ----- 0.112 -1.649 0.201 RESID 36 (V): 0.175 0.250 ----- -1.855 -0.039 -0.022 RESID 37 (H): 2.738 -0.097 ----- -1.581 -1.469 -0.210 RESID 38 (I): -0.063 -0.587 ----- 0.482 -0.251 -0.142 RESID 39 (L): 1.552 -0.340 ----- 0.474 -0.701 0.179 RESID 40 (E): -2.760 3.078 ----- ----- ----- ----- RESID 41 (T): 7.122 -0.440 ----- 0.278 -1.118 -0.184 RESID 43 (E): 2.140 -0.049 ----- 2.338 -2.722 -0.250 RESID 44 (G): ----- ----- ----- -0.164 ----- ----- RESID 45 (W): 4.985 0.026 ----- ----- ----- 1.201 RESID 46 (Y): ----- 1.000 ----- -3.020 -0.080 ----- RESID 47 (R): -2.741 0.138 ----- -0.152 -1.319 -0.595 RESID 48 (G): 1.030 ----- ----- 0.308 ----- 0.034 RESID 49 (Y): 0.121 0.309 ----- -1.764 1.323 -0.172 RESID 50 (T): 0.744 0.836 ----- -0.827 -0.477 1.125 RESID 51 (L): 1.223 -0.129 ----- 1.478 -2.005 0.030 RESID 52 (R): -1.382 0.073 ----- 0.224 -0.414 0.220 RESID 53 (K): 3.653 0.099 ----- -1.206 -2.084 0.136 RESID 54 (K): 1.695 -0.189 ----- 0.436 -0.469 -0.208 RESID 55 (S): -4.373 -0.132 ----- -1.572 0.596 -0.153 RESID 56 (K): 1.843 0.351 ----- -0.863 1.498 -0.758 RESID 57 (K): 4.073 0.787 ----- -0.451 -0.895 0.691 RESID 58 (G): 1.728 ----- ----- 0.243 ----- 0.231 RESID 59 (I): -4.330 1.119 ----- 0.963 -1.140 0.474 RESID 60 (F): 2.852 -0.029 ----- -1.189 -2.296 0.286 RESID 61 (P): ----- -0.190 ----- 0.382 -0.261 ----- RESID 62 (A): -1.451 -0.418 ----- -0.410 -0.703 -0.369 RESID 63 (S): -3.053 -0.107 ----- -1.127 -0.632 0.039 RESID 64 (Y): 1.079 -0.163 ----- -1.800 -0.821 -0.874 RESID 65 (I): 2.236 -0.188 ----- -3.042 -0.650 0.197 RESID 66 (H): -2.038 0.102 ----- -1.147 -3.057 0.160 RESID 67 (L): -0.219 -0.119 ----- -1.065 -0.698 0.107 RESID 68 (K): 0.268 -0.106 ----- -0.324 -1.935 -0.603 RESID 69 (E): -0.630 0.023 ----- -0.226 0.670 -0.193 RESID 70 (A): -3.923 0.122 ----- -0.606 1.621 -0.165 RESID 71 (I): 1.793 -0.047 ----- -0.377 0.327 -0.393 RESID 72 (V): 2.124 -0.075 ----- -0.113 0.508 0.037 RESID 73 (E): 7.301 0.137 ----- -0.162 0.988 0.065 DATA CS_STAT_INFO N RMS: 3.024 ppm Count: 56 Average Difference: -0.215 +/- 3.044 ppm DATA CS_STAT_INFO HA RMS: 0.555 ppm Count: 54 Average Difference: -0.118 +/- 0.548 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.198 ppm Count: 58 Average Difference: 0.431 +/- 1.128 ppm DATA CS_STAT_INFO CB RMS: 1.275 ppm Count: 52 Average Difference: 0.391 +/- 1.225 ppm DATA CS_STAT_INFO HN RMS: 0.444 ppm Count: 55 Average Difference: -0.051 +/- 0.446 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 13 (Y): HA 5.560 5.560 4.805 0.755 RESID 13 (Y): CA 55.860 55.860 56.998 -1.138 RESID 13 (Y): CB 42.440 42.440 42.126 0.314 RESID 14 (G): N 105.400 105.400 106.674 -1.274 RESID 14 (G): CA 45.240 45.240 43.547 1.693 RESID 14 (G): H 8.406 8.406 9.085 -0.679 RESID 15 (V): N 118.900 118.900 120.529 -1.629 RESID 15 (V): HA 5.330 5.330 4.829 0.501 RESID 15 (V): CA 59.210 59.210 60.272 -1.062 RESID 15 (V): CB 35.740 35.740 36.197 -0.457 RESID 15 (V): H 8.854 8.854 8.092 0.762 RESID 16 (A): N 129.400 129.400 127.788 1.612 RESID 16 (A): HA 5.000 5.000 4.931 0.069 RESID 16 (A): CA 52.000 52.000 51.086 0.914 RESID 16 (A): CB 19.330 19.330 20.578 -1.248 RESID 16 (A): H 9.112 9.112 9.039 0.073 RESID 17 (F): N 123.900 123.900 123.635 0.265 RESID 17 (F): HA 4.740 4.740 4.646 0.094 RESID 17 (F): CA 56.230 56.230 57.480 -1.250 RESID 17 (F): CB 40.000 40.000 40.868 -0.868 RESID 17 (F): H 8.785 8.785 8.677 0.108 RESID 18 (Y): N 118.100 118.100 119.828 -1.728 RESID 18 (Y): HA 4.490 4.490 4.501 -0.011 RESID 18 (Y): CA 55.300 55.300 57.608 -2.308 RESID 18 (Y): CB 42.810 42.810 41.273 1.537 RESID 18 (Y): H 7.288 7.288 7.651 -0.363 RESID 19 (N): N 116.800 116.800 120.839 -4.039 RESID 19 (N): HA 4.710 4.710 4.952 -0.242 RESID 19 (N): CA 52.940 52.940 53.365 -0.425 RESID 19 (N): CB 39.060 39.060 40.242 -1.183 RESID 19 (N): H 8.122 8.122 8.685 -0.563 RESID 20 (Y): N 122.000 122.000 122.577 -0.577 RESID 20 (Y): HA 4.710 4.710 4.663 0.047 RESID 20 (Y): CA 57.720 57.720 58.387 -0.667 RESID 20 (Y): CB 42.250 42.250 42.548 -0.298 RESID 20 (Y): H 8.994 8.994 8.991 0.003 RESID 21 (D): N 128.500 128.500 122.509 5.991 RESID 21 (D): HA 4.790 4.790 5.010 -0.220 RESID 21 (D): CA 52.370 52.370 52.601 -0.231 RESID 21 (D): CB 41.130 41.130 42.794 -1.664 RESID 21 (D): H 7.839 7.839 7.478 0.361 RESID 22 (A): N 125.200 125.200 122.430 2.770 RESID 22 (A): HA 4.050 4.050 4.493 -0.443 RESID 22 (A): CA 52.940 52.940 52.892 0.048 RESID 22 (A): CB 20.450 20.450 19.501 0.949 RESID 22 (A): H 8.107 8.107 8.458 -0.351 RESID 23 (R): N 122.200 122.200 122.383 -0.183 RESID 23 (R): HA 4.350 4.350 4.491 -0.141 RESID 23 (R): CA 55.490 55.490 55.716 -0.226 RESID 23 (R): CB 30.700 30.700 30.628 0.072 RESID 23 (R): H 8.889 8.889 9.067 -0.178 RESID 24 (G): N 105.200 105.200 106.954 -1.754 RESID 24 (G): CA 44.500 44.500 44.587 -0.088 RESID 24 (G): H 7.267 7.267 7.567 -0.300 RESID 25 (A): N 122.200 122.200 121.433 0.767 RESID 25 (A): HA 4.160 4.160 4.362 -0.202 RESID 25 (A): CA 54.440 54.440 53.939 0.501 RESID 25 (A): CB 18.770 18.770 19.137 -0.367 RESID 25 (A): H 8.621 8.621 8.504 0.117 RESID 26 (D): N 114.700 114.700 119.934 -5.234 RESID 26 (D): HA 4.700 4.700 4.744 -0.044 RESID 26 (D): CA 53.870 53.870 53.836 0.035 RESID 26 (D): CB 40.390 40.390 40.490 -0.100 RESID 26 (D): H 8.949 8.949 8.555 0.394 RESID 27 (E): N 118.800 118.800 117.844 0.956 RESID 27 (E): HA 5.220 5.220 4.983 0.237 RESID 27 (E): CA 54.930 54.930 54.430 0.500 RESID 27 (E): CB 32.880 32.880 32.311 0.569 RESID 27 (E): H 7.542 7.542 7.555 -0.013 RESID 28 (L): N 121.400 121.400 120.151 1.249 RESID 28 (L): HA 4.760 4.760 4.779 -0.019 RESID 28 (L): CA 53.120 53.120 53.713 -0.593 RESID 28 (L): CB 44.500 44.500 46.046 -1.546 RESID 28 (L): H 8.897 8.897 8.356 0.541 RESID 29 (S): N 115.700 115.700 116.395 -0.695 RESID 29 (S): HA 5.030 5.030 5.131 -0.101 RESID 29 (S): CA 58.470 58.470 57.970 0.500 RESID 29 (S): CB 63.690 63.690 64.221 -0.531 RESID 29 (S): H 7.949 7.949 8.393 -0.444 RESID 30 (L): N 121.300 121.300 121.776 -0.476 RESID 30 (L): HA 4.800 4.800 4.641 0.159 RESID 30 (L): CA 52.940 52.940 55.536 -2.596 RESID 30 (L): CB 46.370 46.370 46.082 0.288 RESID 30 (L): H 9.503 9.503 8.951 0.552 RESID 31 (Q): N 123.100 123.100 121.007 2.093 RESID 31 (Q): HA 5.070 5.070 4.700 0.370 RESID 31 (Q): CA 52.940 52.940 54.257 -1.317 RESID 31 (Q): CB 31.190 31.190 32.586 -1.396 RESID 31 (Q): H 9.152 9.152 8.495 0.657 RESID 32 (I): N 120.800 120.800 121.393 -0.593 RESID 32 (I): HA 3.030 3.030 3.880 -0.850 RESID 32 (I): CA 64.250 64.250 62.251 1.999 RESID 32 (I): CB 37.940 37.940 37.639 0.301 RESID 32 (I): H 8.019 8.019 8.517 -0.498 RESID 33 (G): N 115.700 115.700 114.322 1.378 RESID 33 (G): CA 44.500 44.500 44.883 -0.383 RESID 33 (G): H 8.777 8.777 8.525 0.252 RESID 34 (D): N 122.300 122.300 121.984 0.316 RESID 34 (D): HA 4.640 4.640 4.893 -0.253 RESID 34 (D): CA 55.860 55.860 53.512 2.348 RESID 34 (D): CB 41.310 41.310 42.324 -1.014 RESID 34 (D): H 8.690 8.690 7.590 1.100 RESID 35 (T): N 117.900 117.900 116.339 1.561 RESID 35 (T): HA 5.160 5.160 5.162 -0.002 RESID 35 (T): CA 61.450 61.450 61.396 0.054 RESID 35 (T): CB 69.090 69.090 70.662 -1.571 RESID 35 (T): H 8.389 8.389 8.311 0.078 RESID 36 (V): N 118.200 118.200 117.395 0.805 RESID 36 (V): HA 5.100 5.100 4.793 0.307 RESID 36 (V): CA 57.910 57.910 60.107 -2.197 RESID 36 (V): CB 34.190 34.190 34.797 -0.607 RESID 36 (V): H 9.019 9.019 9.023 -0.004 RESID 37 (H): N 122.100 122.100 119.349 2.751 RESID 37 (H): HA 4.840 4.840 4.928 -0.088 RESID 37 (H): CA 52.560 52.560 54.283 -1.723 RESID 37 (H): CB 31.260 31.260 33.512 -2.252 RESID 37 (H): H 8.489 8.489 8.255 0.234 RESID 38 (I): N 126.400 126.400 124.274 2.126 RESID 38 (I): HA 3.780 3.780 4.040 -0.260 RESID 38 (I): CA 61.640 61.640 61.242 0.398 RESID 38 (I): CB 38.880 38.880 38.841 0.039 RESID 38 (I): H 8.636 8.636 8.308 0.328 RESID 39 (L): N 126.000 126.000 123.771 2.229 RESID 39 (L): HA 4.400 4.400 4.818 -0.418 RESID 39 (L): CA 55.490 55.490 55.312 0.179 RESID 39 (L): CB 43.750 43.750 44.777 -1.027 RESID 39 (L): H 9.162 9.162 8.426 0.736 RESID 40 (E): N 115.100 115.100 117.504 -2.404 RESID 40 (E): HA 7.895 7.895 4.708 3.187 RESID 41 (T): N 116.400 116.400 111.318 5.082 RESID 41 (T): HA 4.270 4.270 4.749 -0.479 RESID 41 (T): CA 60.890 60.890 60.395 0.495 RESID 41 (T): CB 69.650 69.650 71.225 -1.575 RESID 41 (T): H 8.162 8.162 8.423 -0.261 RESID 43 (E): N 123.300 123.300 121.184 2.116 RESID 43 (E): HA 4.270 4.270 4.461 -0.191 RESID 43 (E): CA 57.350 57.350 55.793 1.557 RESID 43 (E): CB 26.790 26.790 29.638 -2.848 RESID 43 (E): H 8.108 8.108 8.460 -0.352 RESID 44 (G): CA 45.440 45.440 45.843 -0.403 RESID 45 (W): N 124.100 124.100 118.892 5.208 RESID 45 (W): HA 4.690 4.690 4.595 0.095 RESID 45 (W): H 8.590 8.590 7.366 1.224 RESID 46 (Y): HA 5.600 5.600 4.591 1.008 RESID 46 (Y): CA 54.060 54.060 57.450 -3.390 RESID 46 (Y): CB 42.060 42.060 41.847 0.213 RESID 47 (R): N 118.100 118.100 123.713 -5.613 RESID 47 (R): HA 5.070 5.070 5.008 0.062 RESID 47 (R): CA 54.060 54.060 54.144 -0.084 RESID 47 (R): CB 33.250 33.250 34.086 -0.836 RESID 47 (R): H 8.495 8.495 9.096 -0.601 RESID 48 (G): N 114.000 114.000 114.417 -0.417 RESID 48 (G): CA 46.560 46.560 46.584 -0.024 RESID 48 (G): H 9.183 9.183 9.020 0.163 RESID 49 (Y): N 116.200 116.200 116.904 -0.704 RESID 49 (Y): HA 5.380 5.380 5.097 0.283 RESID 49 (Y): CA 55.110 55.110 56.979 -1.869 RESID 49 (Y): CB 40.750 40.750 40.270 0.480 RESID 49 (Y): H 8.199 8.199 8.466 -0.267 RESID 50 (T): N 112.200 112.200 112.561 -0.361 RESID 50 (T): HA 5.120 5.120 4.179 0.941 RESID 50 (T): CA 59.770 59.770 61.115 -1.345 RESID 50 (T): CB 69.460 69.460 69.731 -0.271 RESID 50 (T): H 9.436 9.436 8.689 0.747 RESID 51 (L): N 121.300 121.300 120.218 1.082 RESID 51 (L): HA 4.230 4.230 4.314 -0.084 RESID 51 (L): CA 56.790 56.790 55.604 1.186 RESID 51 (L): CB 40.000 40.000 42.066 -2.066 RESID 51 (L): H 8.313 8.313 8.072 0.241 RESID 52 (R): N 116.600 116.600 119.033 -2.433 RESID 52 (R): HA 4.250 4.250 4.088 0.162 RESID 52 (R): CA 57.350 57.350 57.483 -0.133 RESID 52 (R): CB 30.510 30.510 30.509 0.001 RESID 52 (R): H 8.053 8.053 8.155 -0.102 RESID 53 (K): N 122.600 122.600 117.406 5.194 RESID 53 (K): HA 4.620 4.620 4.552 0.068 RESID 53 (K): CA 54.620 54.620 55.050 -0.430 RESID 53 (K): CB 32.310 32.310 34.234 -1.924 RESID 53 (K): H 7.655 7.655 7.427 0.228 RESID 54 (K): N 124.900 124.900 125.606 -0.706 RESID 54 (K): HA 4.090 4.090 4.331 -0.241 RESID 54 (K): CA 58.470 58.470 57.818 0.652 RESID 54 (K): CB 32.130 32.130 32.388 -0.258 RESID 54 (K): H 8.499 8.499 8.712 -0.213 RESID 55 (S): N 110.100 110.100 113.049 -2.949 RESID 55 (S): HA 4.140 4.140 4.235 -0.095 RESID 55 (S): CA 58.470 58.470 60.142 -1.673 RESID 55 (S): CB 63.310 63.310 63.410 -0.100 RESID 55 (S): H 7.862 7.862 8.103 -0.241 RESID 56 (K): N 124.000 124.000 120.711 3.289 RESID 56 (K): HA 4.700 4.700 4.499 0.201 RESID 56 (K): CA 54.810 54.810 55.203 -0.393 RESID 56 (K): CB 33.250 33.250 34.124 -0.874 RESID 56 (K): H 7.481 7.481 7.303 0.178 RESID 57 (K): N 125.700 125.700 120.782 4.918 RESID 57 (K): HA 5.330 5.330 4.682 0.648 RESID 57 (K): CA 54.620 54.620 54.892 -0.272 RESID 57 (K): CB 34.240 34.240 36.524 -2.284 RESID 57 (K): H 8.475 8.475 8.339 0.136 RESID 58 (G): N 109.400 109.400 107.395 2.005 RESID 58 (G): CA 45.620 45.620 45.701 -0.081 RESID 58 (G): H 9.073 9.073 8.643 0.430 RESID 59 (I): N 113.900 113.900 116.889 -2.989 RESID 59 (I): HA 6.000 6.000 5.212 0.788 RESID 59 (I): CA 59.590 59.590 59.114 0.476 RESID 59 (I): CB 41.140 41.140 42.032 -0.892 RESID 59 (I): H 8.628 8.628 8.223 0.405 RESID 60 (F): N 116.900 116.900 114.308 2.592 RESID 60 (F): HA 5.120 5.120 5.169 -0.049 RESID 60 (F): CA 54.060 54.060 55.204 -1.144 RESID 60 (F): CB 37.190 37.190 39.480 -2.290 RESID 60 (F): H 8.724 8.724 8.678 0.046 RESID 61 (P): HA 3.480 3.480 3.899 -0.419 RESID 61 (P): CA 62.200 62.200 62.089 0.111 RESID 61 (P): CB 31.190 31.190 31.856 -0.666 RESID 62 (A): N 124.600 124.600 127.799 -3.199 RESID 62 (A): HA 3.720 3.720 4.410 -0.690 RESID 62 (A): CA 54.370 54.370 55.258 -0.888 RESID 62 (A): CB 17.650 17.650 18.220 -0.570 RESID 62 (A): H 7.898 7.898 8.601 -0.703 RESID 63 (S): N 109.700 109.700 114.232 -4.532 RESID 63 (S): HA 4.200 4.200 4.292 -0.092 RESID 63 (S): CA 59.400 59.400 60.712 -1.312 RESID 63 (S): CB 62.380 62.380 62.648 -0.268 RESID 63 (S): H 8.030 8.030 8.421 -0.391 RESID 64 (Y): N 120.300 120.300 117.358 2.942 RESID 64 (Y): HA 4.260 4.260 4.420 -0.160 RESID 64 (Y): CA 57.720 57.720 59.203 -1.483 RESID 64 (Y): CB 37.560 37.560 38.175 -0.615 RESID 64 (Y): H 7.124 7.124 7.968 -0.844 RESID 65 (I): N 118.000 118.000 115.913 2.087 RESID 65 (I): HA 4.830 4.830 5.116 -0.286 RESID 65 (I): CA 56.980 56.980 58.419 -1.439 RESID 65 (I): CB 39.630 39.630 39.853 -0.223 RESID 65 (I): H 7.671 7.671 7.465 0.206 RESID 66 (H): N 124.500 124.500 123.608 0.892 RESID 66 (H): HA 5.130 5.130 4.927 0.203 RESID 66 (H): CA 53.060 53.060 54.147 -1.087 RESID 66 (H): CB 30.510 30.510 33.407 -2.897 RESID 66 (H): H 9.159 9.159 8.850 0.309 RESID 67 (L): N 127.400 127.400 128.527 -1.127 RESID 67 (L): HA 4.560 4.560 5.017 -0.457 RESID 67 (L): CA 55.300 55.300 54.660 0.639 RESID 67 (L): CB 42.060 42.060 44.134 -2.074 RESID 67 (L): H 8.979 8.979 8.946 0.033 RESID 68 (K): N 121.900 121.900 121.529 0.371 RESID 68 (K): HA 4.490 4.490 4.573 -0.083 RESID 68 (K): CA 55.110 55.110 55.161 -0.051 RESID 68 (K): CB 34.610 34.610 34.099 0.511 RESID 68 (K): H 8.499 8.499 8.928 -0.429 RESID 69 (E): N 122.100 122.100 122.957 -0.857 RESID 69 (E): HA 4.290 4.290 4.193 0.097 RESID 69 (E): CA 56.610 56.610 56.672 -0.062 RESID 69 (E): CB 30.330 30.330 29.233 1.097 RESID 69 (E): H 8.569 8.569 8.578 -0.009 RESID 70 (A): N 123.300 123.300 125.064 -1.764 RESID 70 (A): HA 4.210 4.210 4.107 0.103 RESID 70 (A): CA 51.810 51.810 52.664 -0.854 RESID 70 (A): CB 19.700 19.700 18.680 1.020 RESID 70 (A): H 8.181 8.181 8.579 -0.398 RESID 71 (I): N 120.000 120.000 118.837 1.163 RESID 71 (I): HA 4.070 4.070 4.039 0.031 RESID 71 (I): CA 60.330 60.330 61.138 -0.808 RESID 71 (I): CB 38.690 38.690 38.554 0.135 RESID 71 (I): H 7.789 7.789 8.212 -0.423 RESID 72 (V): N 124.400 124.400 120.666 3.734 RESID 72 (V): HA 4.070 4.070 4.241 -0.171 RESID 72 (V): CA 61.640 61.640 61.788 -0.148 RESID 72 (V): CB 32.690 32.690 32.390 0.300 RESID 72 (V): H 8.089 8.089 8.060 0.029 RESID 73 (E): N 125.940 125.940 123.668 2.272 RESID 73 (E): HA 4.300 4.300 4.512 -0.212 RESID 73 (E): CA 56.610 56.610 55.881 0.729 RESID 73 (E): CB 30.710 30.710 31.009 -0.299 RESID 73 (E): H 8.464 8.464 8.563 -0.099 N HA C CA CB H RESID 14 (G): -1.274 ----- ----- 1.693 ----- -0.679 RESID 15 (V): -1.629 0.501 ----- -1.062 -0.457 0.762 RESID 16 (A): 1.612 0.069 ----- 0.914 -1.248 0.073 RESID 17 (F): 0.265 0.094 ----- -1.250 -0.868 0.108 RESID 18 (Y): -1.728 -0.011 ----- -2.308 1.537 -0.363 RESID 19 (N): -4.039 -0.242 ----- -0.425 -1.183 -0.563 RESID 20 (Y): -0.577 0.047 ----- -0.667 -0.298 0.003 RESID 21 (D): 5.991 -0.220 ----- -0.231 -1.664 0.361 RESID 22 (A): 2.770 -0.443 ----- 0.048 0.949 -0.351 RESID 23 (R): -0.183 -0.141 ----- -0.226 0.072 -0.178 RESID 24 (G): -1.754 ----- ----- -0.088 ----- -0.300 RESID 25 (A): 0.767 -0.202 ----- 0.501 -0.367 0.117 RESID 26 (D): -5.234 -0.044 ----- 0.035 -0.100 0.394 RESID 27 (E): 0.956 0.237 ----- 0.500 0.569 -0.013 RESID 28 (L): 1.249 -0.019 ----- -0.593 -1.546 0.541 RESID 29 (S): -0.695 -0.101 ----- 0.500 -0.531 -0.444 RESID 30 (L): -0.476 0.159 ----- -2.596 0.288 0.552 RESID 31 (Q): 2.093 0.370 ----- -1.317 -1.396 0.657 RESID 32 (I): -0.593 -0.850 ----- 1.999 0.301 -0.498 RESID 33 (G): 1.378 ----- ----- -0.383 ----- 0.252 RESID 34 (D): 0.316 -0.253 ----- 2.348 -1.014 1.100 RESID 35 (T): 1.561 -0.002 ----- 0.054 -1.571 0.078 RESID 36 (V): 0.805 0.307 ----- -2.197 -0.607 -0.004 RESID 37 (H): 2.751 -0.088 ----- -1.723 -2.252 0.234 RESID 38 (I): 2.126 -0.260 ----- 0.398 0.039 0.328 RESID 39 (L): 2.229 -0.418 ----- 0.179 -1.027 0.736 RESID 40 (E): -2.404 3.187 ----- ----- ----- ----- RESID 41 (T): 5.082 -0.479 ----- 0.495 -1.575 -0.261 RESID 43 (E): 2.116 -0.191 ----- 1.557 -2.848 -0.352 RESID 44 (G): ----- ----- ----- -0.403 ----- ----- RESID 45 (W): 5.208 0.095 ----- ----- ----- 1.224 RESID 46 (Y): ----- 1.008 ----- -3.390 0.213 ----- RESID 47 (R): -5.613 0.062 ----- -0.084 -0.836 -0.601 RESID 48 (G): -0.417 ----- ----- -0.024 ----- 0.163 RESID 49 (Y): -0.704 0.283 ----- -1.869 0.480 -0.267 RESID 50 (T): -0.361 0.941 ----- -1.345 -0.271 0.747 RESID 51 (L): 1.082 -0.084 ----- 1.186 -2.066 0.241 RESID 52 (R): -2.433 0.162 ----- -0.133 0.001 -0.102 RESID 53 (K): 5.194 0.068 ----- -0.430 -1.924 0.228 RESID 54 (K): -0.706 -0.241 ----- 0.652 -0.258 -0.213 RESID 55 (S): -2.949 -0.095 ----- -1.673 -0.100 -0.241 RESID 56 (K): 3.289 0.201 ----- -0.393 -0.874 0.178 RESID 57 (K): 4.918 0.648 ----- -0.272 -2.284 0.136 RESID 58 (G): 2.005 ----- ----- -0.081 ----- 0.430 RESID 59 (I): -2.989 0.788 ----- 0.476 -0.892 0.405 RESID 60 (F): 2.592 -0.049 ----- -1.144 -2.290 0.046 RESID 61 (P): ----- -0.419 ----- 0.111 -0.666 ----- RESID 62 (A): -3.199 -0.690 ----- -0.888 -0.570 -0.703 RESID 63 (S): -4.532 -0.092 ----- -1.312 -0.268 -0.391 RESID 64 (Y): 2.942 -0.160 ----- -1.483 -0.615 -0.844 RESID 65 (I): 2.087 -0.286 ----- -1.439 -0.223 0.206 RESID 66 (H): 0.892 0.203 ----- -1.087 -2.897 0.309 RESID 67 (L): -1.127 -0.457 ----- 0.639 -2.074 0.033 RESID 68 (K): 0.371 -0.083 ----- -0.051 0.511 -0.429 RESID 69 (E): -0.857 0.097 ----- -0.062 1.097 -0.009 RESID 70 (A): -1.764 0.103 ----- -0.854 1.020 -0.398 RESID 71 (I): 1.163 0.031 ----- -0.808 0.135 -0.423 RESID 72 (V): 3.734 -0.171 ----- -0.148 0.300 0.029 RESID 73 (E): 2.272 -0.212 ----- 0.729 -0.299 -0.099 DATA CS_STAT_INFO N RMS: 2.656 ppm Count: 56 Average Difference: -0.421 +/- 2.646 ppm DATA CS_STAT_INFO HA RMS: 0.566 ppm Count: 54 Average Difference: -0.063 +/- 0.567 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.156 ppm Count: 58 Average Difference: 0.355 +/- 1.110 ppm DATA CS_STAT_INFO CB RMS: 1.191 ppm Count: 52 Average Difference: 0.618 +/- 1.028 ppm DATA CS_STAT_INFO HN RMS: 0.445 ppm Count: 55 Average Difference: -0.035 +/- 0.447 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 13 (Y): HA 5.560 5.560 4.805 0.755 RESID 13 (Y): CA 55.860 55.860 57.291 -1.431 RESID 13 (Y): CB 42.440 42.440 41.106 1.334 RESID 14 (G): N 105.400 105.400 105.400 0.000 RESID 14 (G): CA 45.240 45.240 44.428 0.812 RESID 14 (G): H 8.406 8.406 8.459 -0.053 RESID 15 (V): N 118.900 118.900 119.931 -1.031 RESID 15 (V): HA 5.330 5.330 4.869 0.461 RESID 15 (V): CA 59.210 59.210 59.719 -0.509 RESID 15 (V): CB 35.740 35.740 36.316 -0.576 RESID 15 (V): H 8.854 8.854 8.204 0.650 RESID 16 (A): N 129.400 129.400 125.921 3.479 RESID 16 (A): HA 5.000 5.000 4.919 0.081 RESID 16 (A): CA 52.000 52.000 50.956 1.044 RESID 16 (A): CB 19.330 19.330 20.777 -1.447 RESID 16 (A): H 9.112 9.112 9.186 -0.074 RESID 17 (F): N 123.900 123.900 124.733 -0.833 RESID 17 (F): HA 4.740 4.740 4.682 0.058 RESID 17 (F): CA 56.230 56.230 57.181 -0.951 RESID 17 (F): CB 40.000 40.000 41.184 -1.184 RESID 17 (F): H 8.785 8.785 8.481 0.304 RESID 18 (Y): N 118.100 118.100 118.917 -0.817 RESID 18 (Y): HA 4.490 4.490 4.519 -0.029 RESID 18 (Y): CA 55.300 55.300 57.687 -2.387 RESID 18 (Y): CB 42.810 42.810 40.919 1.891 RESID 18 (Y): H 7.288 7.288 7.728 -0.440 RESID 19 (N): N 116.800 116.800 121.128 -4.328 RESID 19 (N): HA 4.710 4.710 4.885 -0.175 RESID 19 (N): CA 52.940 52.940 53.891 -0.951 RESID 19 (N): CB 39.060 39.060 40.230 -1.170 RESID 19 (N): H 8.122 8.122 8.654 -0.532 RESID 20 (Y): N 122.000 122.000 122.090 -0.090 RESID 20 (Y): HA 4.710 4.710 4.640 0.070 RESID 20 (Y): CA 57.720 57.720 58.340 -0.620 RESID 20 (Y): CB 42.250 42.250 42.281 -0.031 RESID 20 (Y): H 8.994 8.994 8.366 0.628 RESID 21 (D): N 128.500 128.500 121.106 7.394 RESID 21 (D): HA 4.790 4.790 4.948 -0.158 RESID 21 (D): CA 52.370 52.370 53.182 -0.812 RESID 21 (D): CB 41.130 41.130 44.432 -3.302 RESID 21 (D): H 7.839 7.839 7.932 -0.093 RESID 22 (A): N 125.200 125.200 122.510 2.690 RESID 22 (A): HA 4.050 4.050 4.504 -0.454 RESID 22 (A): CA 52.940 52.940 53.095 -0.155 RESID 22 (A): CB 20.450 20.450 19.830 0.620 RESID 22 (A): H 8.107 8.107 8.467 -0.360 RESID 23 (R): N 122.200 122.200 118.987 3.213 RESID 23 (R): HA 4.350 4.350 4.499 -0.149 RESID 23 (R): CA 55.490 55.490 56.183 -0.693 RESID 23 (R): CB 30.700 30.700 30.603 0.097 RESID 23 (R): H 8.889 8.889 8.764 0.125 RESID 24 (G): N 105.200 105.200 107.337 -2.137 RESID 24 (G): CA 44.500 44.500 44.688 -0.188 RESID 24 (G): H 7.267 7.267 7.605 -0.338 RESID 25 (A): N 122.200 122.200 121.442 0.758 RESID 25 (A): HA 4.160 4.160 4.364 -0.204 RESID 25 (A): CA 54.440 54.440 53.999 0.441 RESID 25 (A): CB 18.770 18.770 19.130 -0.360 RESID 25 (A): H 8.621 8.621 8.488 0.133 RESID 26 (D): N 114.700 114.700 119.545 -4.845 RESID 26 (D): HA 4.700 4.700 4.725 -0.025 RESID 26 (D): CA 53.870 53.870 53.323 0.547 RESID 26 (D): CB 40.390 40.390 40.562 -0.173 RESID 26 (D): H 8.949 8.949 8.523 0.426 RESID 27 (E): N 118.800 118.800 118.016 0.784 RESID 27 (E): HA 5.220 5.220 4.921 0.299 RESID 27 (E): CA 54.930 54.930 54.706 0.224 RESID 27 (E): CB 32.880 32.880 31.750 1.130 RESID 27 (E): H 7.542 7.542 7.536 0.006 RESID 28 (L): N 121.400 121.400 119.647 1.753 RESID 28 (L): HA 4.760 4.760 4.732 0.028 RESID 28 (L): CA 53.120 53.120 53.707 -0.587 RESID 28 (L): CB 44.500 44.500 45.151 -0.651 RESID 28 (L): H 8.897 8.897 8.477 0.420 RESID 29 (S): N 115.700 115.700 117.229 -1.529 RESID 29 (S): HA 5.030 5.030 4.949 0.081 RESID 29 (S): CA 58.470 58.470 57.904 0.566 RESID 29 (S): CB 63.690 63.690 64.539 -0.849 RESID 29 (S): H 7.949 7.949 8.323 -0.374 RESID 30 (L): N 121.300 121.300 119.212 2.088 RESID 30 (L): HA 4.800 4.800 4.655 0.145 RESID 30 (L): CA 52.940 52.940 55.328 -2.388 RESID 30 (L): CB 46.370 46.370 46.231 0.139 RESID 30 (L): H 9.503 9.503 8.729 0.774 RESID 31 (Q): N 123.100 123.100 120.500 2.600 RESID 31 (Q): HA 5.070 5.070 4.676 0.394 RESID 31 (Q): CA 52.940 52.940 54.284 -1.344 RESID 31 (Q): CB 31.190 31.190 32.738 -1.548 RESID 31 (Q): H 9.152 9.152 8.401 0.751 RESID 32 (I): N 120.800 120.800 120.754 0.046 RESID 32 (I): HA 3.030 3.030 3.925 -0.895 RESID 32 (I): CA 64.250 64.250 62.681 1.569 RESID 32 (I): CB 37.940 37.940 37.486 0.454 RESID 32 (I): H 8.019 8.019 8.569 -0.550 RESID 33 (G): N 115.700 115.700 114.109 1.591 RESID 33 (G): CA 44.500 44.500 44.817 -0.317 RESID 33 (G): H 8.777 8.777 8.668 0.109 RESID 34 (D): N 122.300 122.300 122.444 -0.144 RESID 34 (D): HA 4.640 4.640 4.881 -0.241 RESID 34 (D): CA 55.860 55.860 54.181 1.679 RESID 34 (D): CB 41.310 41.310 42.587 -1.277 RESID 34 (D): H 8.690 8.690 7.758 0.932 RESID 35 (T): N 117.900 117.900 116.553 1.347 RESID 35 (T): HA 5.160 5.160 5.085 0.075 RESID 35 (T): CA 61.450 61.450 61.967 -0.517 RESID 35 (T): CB 69.090 69.090 70.204 -1.114 RESID 35 (T): H 8.389 8.389 8.482 -0.093 RESID 36 (V): N 118.200 118.200 116.889 1.311 RESID 36 (V): HA 5.100 5.100 4.512 0.588 RESID 36 (V): CA 57.910 57.910 60.395 -2.485 RESID 36 (V): CB 34.190 34.190 34.510 -0.320 RESID 36 (V): H 9.019 9.019 9.101 -0.082 RESID 37 (H): N 122.100 122.100 118.847 3.253 RESID 37 (H): HA 4.840 4.840 4.930 -0.090 RESID 37 (H): CA 52.560 52.560 55.123 -2.563 RESID 37 (H): CB 31.260 31.260 33.030 -1.770 RESID 37 (H): H 8.489 8.489 8.100 0.389 RESID 38 (I): N 126.400 126.400 125.422 0.978 RESID 38 (I): HA 3.780 3.780 4.015 -0.235 RESID 38 (I): CA 61.640 61.640 60.620 1.020 RESID 38 (I): CB 38.880 38.880 38.908 -0.028 RESID 38 (I): H 8.636 8.636 8.299 0.337 RESID 39 (L): N 126.000 126.000 125.199 0.801 RESID 39 (L): HA 4.400 4.400 4.665 -0.265 RESID 39 (L): CA 55.490 55.490 54.944 0.546 RESID 39 (L): CB 43.750 43.750 44.380 -0.631 RESID 39 (L): H 9.162 9.162 8.045 1.117 RESID 40 (E): N 115.100 115.100 116.415 -1.315 RESID 40 (E): HA 7.895 7.895 4.675 3.220 RESID 41 (T): N 116.400 116.400 109.774 6.626 RESID 41 (T): HA 4.270 4.270 4.846 -0.576 RESID 41 (T): CA 60.890 60.890 60.037 0.853 RESID 41 (T): CB 69.650 69.650 70.701 -1.050 RESID 41 (T): H 8.162 8.162 8.250 -0.088 RESID 43 (E): N 123.300 123.300 120.055 3.245 RESID 43 (E): HA 4.270 4.270 4.367 -0.097 RESID 43 (E): CA 57.350 57.350 57.288 0.062 RESID 43 (E): CB 26.790 26.790 30.111 -3.321 RESID 43 (E): H 8.108 8.108 8.578 -0.470 RESID 44 (G): CA 45.440 45.440 45.568 -0.128 RESID 45 (W): N 124.100 124.100 120.881 3.219 RESID 45 (W): HA 4.690 4.690 4.742 -0.052 RESID 45 (W): H 8.590 8.590 7.330 1.260 RESID 46 (Y): HA 5.600 5.600 4.554 1.046 RESID 46 (Y): CA 54.060 54.060 57.000 -2.940 RESID 46 (Y): CB 42.060 42.060 42.365 -0.305 RESID 47 (R): N 118.100 118.100 122.834 -4.734 RESID 47 (R): HA 5.070 5.070 4.838 0.232 RESID 47 (R): CA 54.060 54.060 54.579 -0.519 RESID 47 (R): CB 33.250 33.250 33.549 -0.299 RESID 47 (R): H 8.495 8.495 9.111 -0.616 RESID 48 (G): N 114.000 114.000 114.458 -0.458 RESID 48 (G): CA 46.560 46.560 46.386 0.174 RESID 48 (G): H 9.183 9.183 8.853 0.330 RESID 49 (Y): N 116.200 116.200 116.574 -0.374 RESID 49 (Y): HA 5.380 5.380 5.148 0.232 RESID 49 (Y): CA 55.110 55.110 56.757 -1.647 RESID 49 (Y): CB 40.750 40.750 40.463 0.287 RESID 49 (Y): H 8.199 8.199 8.731 -0.532 RESID 50 (T): N 112.200 112.200 112.910 -0.710 RESID 50 (T): HA 5.120 5.120 4.244 0.876 RESID 50 (T): CA 59.770 59.770 60.690 -0.920 RESID 50 (T): CB 69.460 69.460 70.035 -0.575 RESID 50 (T): H 9.436 9.436 8.969 0.467 RESID 51 (L): N 121.300 121.300 120.460 0.840 RESID 51 (L): HA 4.230 4.230 4.285 -0.055 RESID 51 (L): CA 56.790 56.790 56.430 0.360 RESID 51 (L): CB 40.000 40.000 41.963 -1.963 RESID 51 (L): H 8.313 8.313 8.018 0.295 RESID 52 (R): N 116.600 116.600 116.866 -0.266 RESID 52 (R): HA 4.250 4.250 4.194 0.056 RESID 52 (R): CA 57.350 57.350 57.544 -0.194 RESID 52 (R): CB 30.510 30.510 30.907 -0.397 RESID 52 (R): H 8.053 8.053 8.252 -0.199 RESID 53 (K): N 122.600 122.600 118.919 3.681 RESID 53 (K): HA 4.620 4.620 4.579 0.041 RESID 53 (K): CA 54.620 54.620 54.906 -0.286 RESID 53 (K): CB 32.310 32.310 33.662 -1.352 RESID 53 (K): H 7.655 7.655 7.496 0.159 RESID 54 (K): N 124.900 124.900 125.525 -0.625 RESID 54 (K): HA 4.090 4.090 4.328 -0.238 RESID 54 (K): CA 58.470 58.470 58.304 0.166 RESID 54 (K): CB 32.130 32.130 32.168 -0.038 RESID 54 (K): H 8.499 8.499 8.669 -0.170 RESID 55 (S): N 110.100 110.100 113.428 -3.328 RESID 55 (S): HA 4.140 4.140 4.234 -0.094 RESID 55 (S): CA 58.470 58.470 60.177 -1.707 RESID 55 (S): CB 63.310 63.310 63.064 0.246 RESID 55 (S): H 7.862 7.862 8.152 -0.290 RESID 56 (K): N 124.000 124.000 121.796 2.204 RESID 56 (K): HA 4.700 4.700 4.417 0.283 RESID 56 (K): CA 54.810 54.810 55.418 -0.608 RESID 56 (K): CB 33.250 33.250 31.939 1.311 RESID 56 (K): H 7.481 7.481 8.083 -0.602 RESID 57 (K): N 125.700 125.700 122.348 3.352 RESID 57 (K): HA 5.330 5.330 4.520 0.810 RESID 57 (K): CA 54.620 54.620 55.405 -0.785 RESID 57 (K): CB 34.240 34.240 34.749 -0.509 RESID 57 (K): H 8.475 8.475 7.797 0.678 RESID 58 (G): N 109.400 109.400 106.151 3.249 RESID 58 (G): CA 45.620 45.620 45.481 0.139 RESID 58 (G): H 9.073 9.073 8.797 0.276 RESID 59 (I): N 113.900 113.900 116.533 -2.633 RESID 59 (I): HA 6.000 6.000 4.740 1.260 RESID 59 (I): CA 59.590 59.590 59.436 0.154 RESID 59 (I): CB 41.140 41.140 41.855 -0.715 RESID 59 (I): H 8.628 8.628 8.179 0.449 RESID 60 (F): N 116.900 116.900 114.092 2.808 RESID 60 (F): HA 5.120 5.120 5.089 0.031 RESID 60 (F): CA 54.060 54.060 55.137 -1.077 RESID 60 (F): CB 37.190 37.190 39.184 -1.994 RESID 60 (F): H 8.724 8.724 8.229 0.495 RESID 61 (P): HA 3.480 3.480 3.711 -0.231 RESID 61 (P): CA 62.200 62.200 62.020 0.180 RESID 61 (P): CB 31.190 31.190 30.881 0.309 RESID 62 (A): N 124.600 124.600 128.355 -3.755 RESID 62 (A): HA 3.720 3.720 4.310 -0.590 RESID 62 (A): CA 54.370 54.370 55.093 -0.723 RESID 62 (A): CB 17.650 17.650 18.078 -0.428 RESID 62 (A): H 7.898 7.898 8.516 -0.618 RESID 63 (S): N 109.700 109.700 113.649 -3.949 RESID 63 (S): HA 4.200 4.200 4.227 -0.027 RESID 63 (S): CA 59.400 59.400 60.524 -1.124 RESID 63 (S): CB 62.380 62.380 62.846 -0.466 RESID 63 (S): H 8.030 8.030 8.455 -0.425 RESID 64 (Y): N 120.300 120.300 117.018 3.282 RESID 64 (Y): HA 4.260 4.260 4.453 -0.193 RESID 64 (Y): CA 57.720 57.720 58.747 -1.027 RESID 64 (Y): CB 37.560 37.560 38.255 -0.695 RESID 64 (Y): H 7.124 7.124 7.941 -0.817 RESID 65 (I): N 118.000 118.000 116.747 1.253 RESID 65 (I): HA 4.830 4.830 4.924 -0.094 RESID 65 (I): CA 56.980 56.980 59.225 -2.245 RESID 65 (I): CB 39.630 39.630 39.220 0.410 RESID 65 (I): H 7.671 7.671 7.301 0.370 RESID 66 (H): N 124.500 124.500 121.719 2.781 RESID 66 (H): HA 5.130 5.130 4.916 0.214 RESID 66 (H): CA 53.060 53.060 54.793 -1.733 RESID 66 (H): CB 30.510 30.510 32.458 -1.948 RESID 66 (H): H 9.159 9.159 8.823 0.336 RESID 67 (L): N 127.400 127.400 128.265 -0.865 RESID 67 (L): HA 4.560 4.560 4.735 -0.175 RESID 67 (L): CA 55.300 55.300 55.246 0.054 RESID 67 (L): CB 42.060 42.060 43.156 -1.096 RESID 67 (L): H 8.979 8.979 8.939 0.040 RESID 68 (K): N 121.900 121.900 123.705 -1.805 RESID 68 (K): HA 4.490 4.490 4.456 0.034 RESID 68 (K): CA 55.110 55.110 55.353 -0.243 RESID 68 (K): CB 34.610 34.610 33.125 1.485 RESID 68 (K): H 8.499 8.499 9.016 -0.517 RESID 69 (E): N 122.100 122.100 125.498 -3.398 RESID 69 (E): HA 4.290 4.290 4.023 0.267 RESID 69 (E): CA 56.610 56.610 57.757 -1.147 RESID 69 (E): CB 30.330 30.330 29.927 0.403 RESID 69 (E): H 8.569 8.569 8.431 0.138 RESID 70 (A): N 123.300 123.300 126.632 -3.332 RESID 70 (A): HA 4.210 4.210 4.165 0.045 RESID 70 (A): CA 51.810 51.810 52.690 -0.880 RESID 70 (A): CB 19.700 19.700 18.144 1.556 RESID 70 (A): H 8.181 8.181 8.560 -0.379 RESID 71 (I): N 120.000 120.000 120.597 -0.597 RESID 71 (I): HA 4.070 4.070 4.151 -0.081 RESID 71 (I): CA 60.330 60.330 61.223 -0.893 RESID 71 (I): CB 38.690 38.690 39.410 -0.720 RESID 71 (I): H 7.789 7.789 8.256 -0.467 RESID 72 (V): N 124.400 124.400 120.614 3.786 RESID 72 (V): HA 4.070 4.070 4.349 -0.279 RESID 72 (V): CA 61.640 61.640 61.880 -0.240 RESID 72 (V): CB 32.690 32.690 32.919 -0.229 RESID 72 (V): H 8.089 8.089 8.305 -0.216 RESID 73 (E): N 125.940 125.940 122.894 3.046 RESID 73 (E): HA 4.300 4.300 4.695 -0.395 RESID 73 (E): CA 56.610 56.610 55.252 1.357 RESID 73 (E): CB 30.710 30.710 31.436 -0.726 RESID 73 (E): H 8.464 8.464 8.464 -0.000 N HA C CA CB H RESID 14 (G): 0.000 ----- ----- 0.812 ----- -0.053 RESID 15 (V): -1.031 0.461 ----- -0.509 -0.576 0.650 RESID 16 (A): 3.479 0.081 ----- 1.044 -1.447 -0.074 RESID 17 (F): -0.833 0.058 ----- -0.951 -1.184 0.304 RESID 18 (Y): -0.817 -0.029 ----- -2.387 1.891 -0.440 RESID 19 (N): -4.328 -0.175 ----- -0.951 -1.170 -0.532 RESID 20 (Y): -0.090 0.070 ----- -0.620 -0.031 0.628 RESID 21 (D): 7.394 -0.158 ----- -0.812 -3.302 -0.093 RESID 22 (A): 2.690 -0.454 ----- -0.155 0.620 -0.360 RESID 23 (R): 3.213 -0.149 ----- -0.693 0.097 0.125 RESID 24 (G): -2.137 ----- ----- -0.188 ----- -0.338 RESID 25 (A): 0.758 -0.204 ----- 0.441 -0.360 0.133 RESID 26 (D): -4.845 -0.025 ----- 0.547 -0.173 0.426 RESID 27 (E): 0.784 0.299 ----- 0.224 1.130 0.006 RESID 28 (L): 1.753 0.028 ----- -0.587 -0.651 0.420 RESID 29 (S): -1.529 0.081 ----- 0.566 -0.849 -0.374 RESID 30 (L): 2.088 0.145 ----- -2.388 0.139 0.774 RESID 31 (Q): 2.600 0.394 ----- -1.344 -1.548 0.751 RESID 32 (I): 0.046 -0.895 ----- 1.569 0.454 -0.550 RESID 33 (G): 1.591 ----- ----- -0.317 ----- 0.109 RESID 34 (D): -0.144 -0.241 ----- 1.679 -1.277 0.932 RESID 35 (T): 1.347 0.075 ----- -0.517 -1.114 -0.093 RESID 36 (V): 1.311 0.588 ----- -2.485 -0.320 -0.082 RESID 37 (H): 3.253 -0.090 ----- -2.563 -1.770 0.389 RESID 38 (I): 0.978 -0.235 ----- 1.020 -0.028 0.337 RESID 39 (L): 0.801 -0.265 ----- 0.546 -0.631 1.117 RESID 40 (E): -1.315 3.220 ----- ----- ----- ----- RESID 41 (T): 6.626 -0.576 ----- 0.853 -1.050 -0.088 RESID 43 (E): 3.245 -0.097 ----- 0.062 -3.321 -0.470 RESID 44 (G): ----- ----- ----- -0.128 ----- ----- RESID 45 (W): 3.219 -0.052 ----- ----- ----- 1.260 RESID 46 (Y): ----- 1.046 ----- -2.940 -0.305 ----- RESID 47 (R): -4.734 0.232 ----- -0.519 -0.299 -0.616 RESID 48 (G): -0.458 ----- ----- 0.174 ----- 0.330 RESID 49 (Y): -0.374 0.232 ----- -1.647 0.287 -0.532 RESID 50 (T): -0.710 0.876 ----- -0.920 -0.575 0.467 RESID 51 (L): 0.840 -0.055 ----- 0.360 -1.963 0.295 RESID 52 (R): -0.266 0.056 ----- -0.194 -0.397 -0.199 RESID 53 (K): 3.681 0.041 ----- -0.286 -1.352 0.159 RESID 54 (K): -0.625 -0.238 ----- 0.166 -0.038 -0.170 RESID 55 (S): -3.328 -0.094 ----- -1.707 0.246 -0.290 RESID 56 (K): 2.204 0.283 ----- -0.608 1.311 -0.602 RESID 57 (K): 3.352 0.810 ----- -0.785 -0.509 0.678 RESID 58 (G): 3.249 ----- ----- 0.139 ----- 0.276 RESID 59 (I): -2.633 1.260 ----- 0.154 -0.715 0.449 RESID 60 (F): 2.808 0.031 ----- -1.077 -1.994 0.495 RESID 61 (P): ----- -0.231 ----- 0.180 0.309 ----- RESID 62 (A): -3.755 -0.590 ----- -0.723 -0.428 -0.618 RESID 63 (S): -3.949 -0.027 ----- -1.124 -0.466 -0.425 RESID 64 (Y): 3.282 -0.193 ----- -1.027 -0.695 -0.817 RESID 65 (I): 1.253 -0.094 ----- -2.245 0.410 0.370 RESID 66 (H): 2.781 0.214 ----- -1.733 -1.948 0.336 RESID 67 (L): -0.865 -0.175 ----- 0.054 -1.096 0.040 RESID 68 (K): -1.805 0.034 ----- -0.243 1.485 -0.517 RESID 69 (E): -3.398 0.267 ----- -1.147 0.403 0.138 RESID 70 (A): -3.332 0.045 ----- -0.880 1.556 -0.379 RESID 71 (I): -0.597 -0.081 ----- -0.893 -0.720 -0.467 RESID 72 (V): 3.786 -0.279 ----- -0.240 -0.229 -0.216 RESID 73 (E): 3.046 -0.395 ----- 1.357 -0.726 -0.000 DATA CS_STAT_INFO N RMS: 2.761 ppm Count: 56 Average Difference: -0.528 +/- 2.735 ppm DATA CS_STAT_INFO HA RMS: 0.588 ppm Count: 54 Average Difference: -0.103 +/- 0.584 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.145 ppm Count: 58 Average Difference: 0.483 +/- 1.047 ppm DATA CS_STAT_INFO CB RMS: 1.166 ppm Count: 52 Average Difference: 0.453 +/- 1.084 ppm DATA CS_STAT_INFO HN RMS: 0.479 ppm Count: 55 Average Difference: -0.055 +/- 0.481 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 13 (Y): HA 5.560 5.560 4.568 0.992 RESID 13 (Y): CA 55.860 55.860 55.959 -0.098 RESID 13 (Y): CB 42.440 42.440 40.657 1.783 RESID 14 (G): N 105.400 105.400 105.951 -0.551 RESID 14 (G): CA 45.240 45.240 43.613 1.627 RESID 14 (G): H 8.406 8.406 8.477 -0.071 RESID 15 (V): N 118.900 118.900 120.691 -1.791 RESID 15 (V): HA 5.330 5.330 4.766 0.564 RESID 15 (V): CA 59.210 59.210 59.846 -0.636 RESID 15 (V): CB 35.740 35.740 35.131 0.609 RESID 15 (V): H 8.854 8.854 8.262 0.592 RESID 16 (A): N 129.400 129.400 126.797 2.603 RESID 16 (A): HA 5.000 5.000 4.685 0.315 RESID 16 (A): CA 52.000 52.000 50.916 1.084 RESID 16 (A): CB 19.330 19.330 20.648 -1.318 RESID 16 (A): H 9.112 9.112 9.005 0.107 RESID 17 (F): N 123.900 123.900 123.356 0.544 RESID 17 (F): HA 4.740 4.740 4.615 0.125 RESID 17 (F): CA 56.230 56.230 57.340 -1.111 RESID 17 (F): CB 40.000 40.000 40.858 -0.858 RESID 17 (F): H 8.785 8.785 8.393 0.392 RESID 18 (Y): N 118.100 118.100 119.136 -1.036 RESID 18 (Y): HA 4.490 4.490 4.448 0.042 RESID 18 (Y): CA 55.300 55.300 57.687 -2.387 RESID 18 (Y): CB 42.810 42.810 40.792 2.018 RESID 18 (Y): H 7.288 7.288 7.674 -0.386 RESID 19 (N): N 116.800 116.800 121.427 -4.627 RESID 19 (N): HA 4.710 4.710 4.852 -0.142 RESID 19 (N): CA 52.940 52.940 53.001 -0.061 RESID 19 (N): CB 39.060 39.060 39.553 -0.493 RESID 19 (N): H 8.122 8.122 8.506 -0.384 RESID 20 (Y): N 122.000 122.000 124.624 -2.624 RESID 20 (Y): HA 4.710 4.710 4.712 -0.002 RESID 20 (Y): CA 57.720 57.720 58.019 -0.299 RESID 20 (Y): CB 42.250 42.250 42.488 -0.238 RESID 20 (Y): H 8.994 8.994 8.866 0.128 RESID 21 (D): N 128.500 128.500 121.526 6.974 RESID 21 (D): HA 4.790 4.790 4.760 0.030 RESID 21 (D): CA 52.370 52.370 52.479 -0.109 RESID 21 (D): CB 41.130 41.130 43.782 -2.652 RESID 21 (D): H 7.839 7.839 7.620 0.219 RESID 22 (A): N 125.200 125.200 121.299 3.901 RESID 22 (A): HA 4.050 4.050 4.349 -0.299 RESID 22 (A): CA 52.940 52.940 52.230 0.710 RESID 22 (A): CB 20.450 20.450 19.769 0.681 RESID 22 (A): H 8.107 8.107 7.987 0.120 RESID 23 (R): N 122.200 122.200 121.318 0.882 RESID 23 (R): HA 4.350 4.350 4.059 0.291 RESID 23 (R): CA 55.490 55.490 57.528 -2.038 RESID 23 (R): CB 30.700 30.700 30.744 -0.044 RESID 23 (R): H 8.889 8.889 8.826 0.063 RESID 24 (G): N 105.200 105.200 104.089 1.111 RESID 24 (G): CA 44.500 44.500 44.662 -0.162 RESID 24 (G): H 7.267 7.267 7.435 -0.168 RESID 25 (A): N 122.200 122.200 121.245 0.955 RESID 25 (A): HA 4.160 4.160 4.246 -0.086 RESID 25 (A): CA 54.440 54.440 53.903 0.537 RESID 25 (A): CB 18.770 18.770 19.022 -0.252 RESID 25 (A): H 8.621 8.621 8.312 0.309 RESID 26 (D): N 114.700 114.700 119.669 -4.969 RESID 26 (D): HA 4.700 4.700 4.753 -0.053 RESID 26 (D): CA 53.870 53.870 53.866 0.004 RESID 26 (D): CB 40.390 40.390 40.601 -0.211 RESID 26 (D): H 8.949 8.949 8.525 0.424 RESID 27 (E): N 118.800 118.800 117.011 1.789 RESID 27 (E): HA 5.220 5.220 4.899 0.321 RESID 27 (E): CA 54.930 54.930 54.364 0.566 RESID 27 (E): CB 32.880 32.880 32.712 0.168 RESID 27 (E): H 7.542 7.542 7.623 -0.081 RESID 28 (L): N 121.400 121.400 120.881 0.519 RESID 28 (L): HA 4.760 4.760 4.778 -0.018 RESID 28 (L): CA 53.120 53.120 54.108 -0.988 RESID 28 (L): CB 44.500 44.500 45.615 -1.115 RESID 28 (L): H 8.897 8.897 8.218 0.679 RESID 29 (S): N 115.700 115.700 119.559 -3.859 RESID 29 (S): HA 5.030 5.030 5.016 0.014 RESID 29 (S): CA 58.470 58.470 58.880 -0.410 RESID 29 (S): CB 63.690 63.690 64.123 -0.433 RESID 29 (S): H 7.949 7.949 8.428 -0.479 RESID 30 (L): N 121.300 121.300 120.506 0.794 RESID 30 (L): HA 4.800 4.800 4.561 0.239 RESID 30 (L): CA 52.940 52.940 55.328 -2.388 RESID 30 (L): CB 46.370 46.370 46.318 0.052 RESID 30 (L): H 9.503 9.503 8.763 0.740 RESID 31 (Q): N 123.100 123.100 120.541 2.559 RESID 31 (Q): HA 5.070 5.070 4.870 0.200 RESID 31 (Q): CA 52.940 52.940 54.041 -1.101 RESID 31 (Q): CB 31.190 31.190 32.571 -1.381 RESID 31 (Q): H 9.152 9.152 8.304 0.848 RESID 32 (I): N 120.800 120.800 121.300 -0.500 RESID 32 (I): HA 3.030 3.030 3.779 -0.749 RESID 32 (I): CA 64.250 64.250 62.593 1.657 RESID 32 (I): CB 37.940 37.940 37.469 0.471 RESID 32 (I): H 8.019 8.019 8.681 -0.662 RESID 33 (G): N 115.700 115.700 114.114 1.586 RESID 33 (G): CA 44.500 44.500 44.742 -0.242 RESID 33 (G): H 8.777 8.777 8.442 0.335 RESID 34 (D): N 122.300 122.300 121.876 0.424 RESID 34 (D): HA 4.640 4.640 4.879 -0.239 RESID 34 (D): CA 55.860 55.860 53.661 2.199 RESID 34 (D): CB 41.310 41.310 42.770 -1.460 RESID 34 (D): H 8.690 8.690 7.654 1.036 RESID 35 (T): N 117.900 117.900 115.371 2.529 RESID 35 (T): HA 5.160 5.160 5.170 -0.010 RESID 35 (T): CA 61.450 61.450 61.499 -0.049 RESID 35 (T): CB 69.090 69.090 70.925 -1.835 RESID 35 (T): H 8.389 8.389 8.298 0.091 RESID 36 (V): N 118.200 118.200 117.820 0.380 RESID 36 (V): HA 5.100 5.100 4.787 0.313 RESID 36 (V): CA 57.910 57.910 59.753 -1.843 RESID 36 (V): CB 34.190 34.190 34.367 -0.177 RESID 36 (V): H 9.019 9.019 8.974 0.045 RESID 37 (H): N 122.100 122.100 119.916 2.184 RESID 37 (H): HA 4.840 4.840 4.971 -0.131 RESID 37 (H): CA 52.560 52.560 54.071 -1.511 RESID 37 (H): CB 31.260 31.260 33.227 -1.967 RESID 37 (H): H 8.489 8.489 8.778 -0.289 RESID 38 (I): N 126.400 126.400 126.414 -0.014 RESID 38 (I): HA 3.780 3.780 4.473 -0.693 RESID 38 (I): CA 61.640 61.640 60.868 0.772 RESID 38 (I): CB 38.880 38.880 38.520 0.360 RESID 38 (I): H 8.636 8.636 8.950 -0.314 RESID 39 (L): N 126.000 126.000 127.379 -1.379 RESID 39 (L): HA 4.400 4.400 4.606 -0.206 RESID 39 (L): CA 55.490 55.490 55.425 0.065 RESID 39 (L): CB 43.750 43.750 43.042 0.708 RESID 39 (L): H 9.162 9.162 8.697 0.465 RESID 40 (E): N 115.100 115.100 117.060 -1.960 RESID 40 (E): HA 7.895 7.895 4.692 3.203 RESID 41 (T): N 116.400 116.400 113.095 3.305 RESID 41 (T): HA 4.270 4.270 4.707 -0.437 RESID 41 (T): CA 60.890 60.890 61.528 -0.638 RESID 41 (T): CB 69.650 69.650 69.665 -0.015 RESID 41 (T): H 8.162 8.162 8.499 -0.337 RESID 43 (E): N 123.300 123.300 122.724 0.576 RESID 43 (E): HA 4.270 4.270 3.718 0.552 RESID 43 (E): CA 57.350 57.350 56.923 0.426 RESID 43 (E): CB 26.790 26.790 28.809 -2.019 RESID 43 (E): H 8.108 8.108 8.458 -0.350 RESID 44 (G): CA 45.440 45.440 45.408 0.032 RESID 45 (W): N 124.100 124.100 119.143 4.957 RESID 45 (W): HA 4.690 4.690 4.732 -0.042 RESID 45 (W): H 8.590 8.590 7.548 1.042 RESID 46 (Y): HA 5.600 5.600 4.724 0.876 RESID 46 (Y): CA 54.060 54.060 57.014 -2.954 RESID 46 (Y): CB 42.060 42.060 42.828 -0.768 RESID 47 (R): N 118.100 118.100 119.957 -1.857 RESID 47 (R): HA 5.070 5.070 5.066 0.004 RESID 47 (R): CA 54.060 54.060 54.251 -0.191 RESID 47 (R): CB 33.250 33.250 34.874 -1.624 RESID 47 (R): H 8.495 8.495 8.878 -0.383 RESID 48 (G): N 114.000 114.000 113.431 0.569 RESID 48 (G): CA 46.560 46.560 46.294 0.266 RESID 48 (G): H 9.183 9.183 9.156 0.027 RESID 49 (Y): N 116.200 116.200 115.809 0.391 RESID 49 (Y): HA 5.380 5.380 5.238 0.142 RESID 49 (Y): CA 55.110 55.110 56.770 -1.659 RESID 49 (Y): CB 40.750 40.750 39.743 1.007 RESID 49 (Y): H 8.199 8.199 8.492 -0.293 RESID 50 (T): N 112.200 112.200 111.461 0.739 RESID 50 (T): HA 5.120 5.120 4.326 0.794 RESID 50 (T): CA 59.770 59.770 60.495 -0.724 RESID 50 (T): CB 69.460 69.460 69.948 -0.488 RESID 50 (T): H 9.436 9.436 8.290 1.146 RESID 51 (L): N 121.300 121.300 120.430 0.870 RESID 51 (L): HA 4.230 4.230 4.260 -0.030 RESID 51 (L): CA 56.790 56.790 55.870 0.920 RESID 51 (L): CB 40.000 40.000 42.210 -2.210 RESID 51 (L): H 8.313 8.313 8.005 0.308 RESID 52 (R): N 116.600 116.600 117.593 -0.993 RESID 52 (R): HA 4.250 4.250 4.145 0.105 RESID 52 (R): CA 57.350 57.350 57.153 0.197 RESID 52 (R): CB 30.510 30.510 30.690 -0.180 RESID 52 (R): H 8.053 8.053 7.563 0.490 RESID 53 (K): N 122.600 122.600 117.884 4.716 RESID 53 (K): HA 4.620 4.620 4.580 0.040 RESID 53 (K): CA 54.620 54.620 55.120 -0.500 RESID 53 (K): CB 32.310 32.310 32.525 -0.215 RESID 53 (K): H 7.655 7.655 7.898 -0.243 RESID 54 (K): N 124.900 124.900 125.693 -0.793 RESID 54 (K): HA 4.090 4.090 4.352 -0.262 RESID 54 (K): CA 58.470 58.470 58.446 0.024 RESID 54 (K): CB 32.130 32.130 32.721 -0.591 RESID 54 (K): H 8.499 8.499 8.868 -0.369 RESID 55 (S): N 110.100 110.100 112.953 -2.853 RESID 55 (S): HA 4.140 4.140 4.435 -0.295 RESID 55 (S): CA 58.470 58.470 58.597 -0.127 RESID 55 (S): CB 63.310 63.310 63.361 -0.051 RESID 55 (S): H 7.862 7.862 7.942 -0.080 RESID 56 (K): N 124.000 124.000 122.687 1.313 RESID 56 (K): HA 4.700 4.700 4.554 0.146 RESID 56 (K): CA 54.810 54.810 55.355 -0.545 RESID 56 (K): CB 33.250 33.250 33.138 0.112 RESID 56 (K): H 7.481 7.481 7.457 0.024 RESID 57 (K): N 125.700 125.700 122.334 3.366 RESID 57 (K): HA 5.330 5.330 4.857 0.473 RESID 57 (K): CA 54.620 54.620 55.439 -0.819 RESID 57 (K): CB 34.240 34.240 34.423 -0.183 RESID 57 (K): H 8.475 8.475 8.350 0.125 RESID 58 (G): N 109.400 109.400 108.168 1.232 RESID 58 (G): CA 45.620 45.620 45.604 0.016 RESID 58 (G): H 9.073 9.073 8.660 0.413 RESID 59 (I): N 113.900 113.900 116.876 -2.976 RESID 59 (I): HA 6.000 6.000 4.952 1.048 RESID 59 (I): CA 59.590 59.590 59.197 0.393 RESID 59 (I): CB 41.140 41.140 41.973 -0.833 RESID 59 (I): H 8.628 8.628 8.338 0.290 RESID 60 (F): N 116.900 116.900 114.204 2.696 RESID 60 (F): HA 5.120 5.120 5.207 -0.087 RESID 60 (F): CA 54.060 54.060 55.097 -1.037 RESID 60 (F): CB 37.190 37.190 39.539 -2.349 RESID 60 (F): H 8.724 8.724 8.096 0.628 RESID 61 (P): HA 3.480 3.480 3.869 -0.389 RESID 61 (P): CA 62.200 62.200 62.149 0.051 RESID 61 (P): CB 31.190 31.190 31.821 -0.631 RESID 62 (A): N 124.600 124.600 126.452 -1.852 RESID 62 (A): HA 3.720 3.720 4.417 -0.697 RESID 62 (A): CA 54.370 54.370 55.055 -0.685 RESID 62 (A): CB 17.650 17.650 18.341 -0.691 RESID 62 (A): H 7.898 7.898 8.571 -0.673 RESID 63 (S): N 109.700 109.700 112.884 -3.184 RESID 63 (S): HA 4.200 4.200 4.439 -0.239 RESID 63 (S): CA 59.400 59.400 60.530 -1.130 RESID 63 (S): CB 62.380 62.380 62.954 -0.574 RESID 63 (S): H 8.030 8.030 8.130 -0.100 RESID 64 (Y): N 120.300 120.300 117.956 2.344 RESID 64 (Y): HA 4.260 4.260 4.233 0.027 RESID 64 (Y): CA 57.720 57.720 58.927 -1.207 RESID 64 (Y): CB 37.560 37.560 38.257 -0.697 RESID 64 (Y): H 7.124 7.124 7.887 -0.763 RESID 65 (I): N 118.000 118.000 115.840 2.160 RESID 65 (I): HA 4.830 4.830 4.829 0.001 RESID 65 (I): CA 56.980 56.980 59.136 -2.155 RESID 65 (I): CB 39.630 39.630 39.440 0.190 RESID 65 (I): H 7.671 7.671 7.397 0.274 RESID 66 (H): N 124.500 124.500 121.802 2.698 RESID 66 (H): HA 5.130 5.130 4.968 0.162 RESID 66 (H): CA 53.060 53.060 54.347 -1.287 RESID 66 (H): CB 30.510 30.510 31.933 -1.423 RESID 66 (H): H 9.159 9.159 8.699 0.460 RESID 67 (L): N 127.400 127.400 125.965 1.435 RESID 67 (L): HA 4.560 4.560 4.607 -0.047 RESID 67 (L): CA 55.300 55.300 56.098 -0.798 RESID 67 (L): CB 42.060 42.060 42.951 -0.891 RESID 67 (L): H 8.979 8.979 9.056 -0.077 RESID 68 (K): N 121.900 121.900 120.656 1.244 RESID 68 (K): HA 4.490 4.490 4.455 0.035 RESID 68 (K): CA 55.110 55.110 55.784 -0.674 RESID 68 (K): CB 34.610 34.610 33.040 1.570 RESID 68 (K): H 8.499 8.499 8.539 -0.040 RESID 69 (E): N 122.100 122.100 117.263 4.837 RESID 69 (E): HA 4.290 4.290 3.924 0.366 RESID 69 (E): CA 56.610 56.610 57.046 -0.436 RESID 69 (E): CB 30.330 30.330 27.786 2.544 RESID 69 (E): H 8.569 8.569 8.538 0.031 RESID 70 (A): N 123.300 123.300 117.490 5.810 RESID 70 (A): HA 4.210 4.210 3.706 0.504 RESID 70 (A): CA 51.810 51.810 52.326 -0.516 RESID 70 (A): CB 19.700 19.700 18.748 0.952 RESID 70 (A): H 8.181 8.181 7.456 0.725 RESID 71 (I): N 120.000 120.000 120.240 -0.240 RESID 71 (I): HA 4.070 4.070 3.955 0.115 RESID 71 (I): CA 60.330 60.330 61.757 -1.427 RESID 71 (I): CB 38.690 38.690 38.114 0.576 RESID 71 (I): H 7.789 7.789 8.380 -0.591 RESID 72 (V): N 124.400 124.400 126.136 -1.736 RESID 72 (V): HA 4.070 4.070 4.495 -0.425 RESID 72 (V): CA 61.640 61.640 60.342 1.298 RESID 72 (V): CB 32.690 32.690 33.291 -0.601 RESID 72 (V): H 8.089 8.089 8.202 -0.113 RESID 73 (E): N 125.940 125.940 119.415 6.525 RESID 73 (E): HA 4.300 4.300 4.877 -0.577 RESID 73 (E): CA 56.610 56.610 55.918 0.692 RESID 73 (E): CB 30.710 30.710 32.526 -1.816 RESID 73 (E): H 8.464 8.464 9.061 -0.597 N HA C CA CB H RESID 14 (G): -0.551 ----- ----- 1.627 ----- -0.071 RESID 15 (V): -1.791 0.564 ----- -0.636 0.609 0.592 RESID 16 (A): 2.603 0.315 ----- 1.084 -1.318 0.107 RESID 17 (F): 0.544 0.125 ----- -1.111 -0.858 0.392 RESID 18 (Y): -1.036 0.042 ----- -2.387 2.018 -0.386 RESID 19 (N): -4.627 -0.142 ----- -0.061 -0.493 -0.384 RESID 20 (Y): -2.624 -0.002 ----- -0.299 -0.238 0.128 RESID 21 (D): 6.974 0.030 ----- -0.109 -2.652 0.219 RESID 22 (A): 3.901 -0.299 ----- 0.710 0.681 0.120 RESID 23 (R): 0.882 0.291 ----- -2.038 -0.044 0.063 RESID 24 (G): 1.111 ----- ----- -0.162 ----- -0.168 RESID 25 (A): 0.955 -0.086 ----- 0.537 -0.252 0.309 RESID 26 (D): -4.969 -0.053 ----- 0.004 -0.211 0.424 RESID 27 (E): 1.789 0.321 ----- 0.566 0.168 -0.081 RESID 28 (L): 0.519 -0.018 ----- -0.988 -1.115 0.679 RESID 29 (S): -3.859 0.014 ----- -0.410 -0.433 -0.479 RESID 30 (L): 0.794 0.239 ----- -2.388 0.052 0.740 RESID 31 (Q): 2.559 0.200 ----- -1.101 -1.381 0.848 RESID 32 (I): -0.500 -0.749 ----- 1.657 0.471 -0.662 RESID 33 (G): 1.586 ----- ----- -0.242 ----- 0.335 RESID 34 (D): 0.424 -0.239 ----- 2.199 -1.460 1.036 RESID 35 (T): 2.529 -0.010 ----- -0.049 -1.835 0.091 RESID 36 (V): 0.380 0.313 ----- -1.843 -0.177 0.045 RESID 37 (H): 2.184 -0.131 ----- -1.511 -1.967 -0.289 RESID 38 (I): -0.014 -0.693 ----- 0.772 0.360 -0.314 RESID 39 (L): -1.379 -0.206 ----- 0.065 0.708 0.465 RESID 40 (E): -1.960 3.203 ----- ----- ----- ----- RESID 41 (T): 3.305 -0.437 ----- -0.638 -0.015 -0.337 RESID 43 (E): 0.576 0.552 ----- 0.426 -2.019 -0.350 RESID 44 (G): ----- ----- ----- 0.032 ----- ----- RESID 45 (W): 4.957 -0.042 ----- ----- ----- 1.042 RESID 46 (Y): ----- 0.876 ----- -2.954 -0.768 ----- RESID 47 (R): -1.857 0.004 ----- -0.191 -1.624 -0.383 RESID 48 (G): 0.569 ----- ----- 0.266 ----- 0.027 RESID 49 (Y): 0.391 0.142 ----- -1.659 1.007 -0.293 RESID 50 (T): 0.739 0.794 ----- -0.724 -0.488 1.146 RESID 51 (L): 0.870 -0.030 ----- 0.920 -2.210 0.308 RESID 52 (R): -0.993 0.105 ----- 0.197 -0.180 0.490 RESID 53 (K): 4.716 0.040 ----- -0.500 -0.215 -0.243 RESID 54 (K): -0.793 -0.262 ----- 0.024 -0.591 -0.369 RESID 55 (S): -2.853 -0.295 ----- -0.127 -0.051 -0.080 RESID 56 (K): 1.313 0.146 ----- -0.545 0.112 0.024 RESID 57 (K): 3.366 0.473 ----- -0.819 -0.183 0.125 RESID 58 (G): 1.232 ----- ----- 0.016 ----- 0.413 RESID 59 (I): -2.976 1.048 ----- 0.393 -0.833 0.290 RESID 60 (F): 2.696 -0.087 ----- -1.037 -2.349 0.628 RESID 61 (P): ----- -0.389 ----- 0.051 -0.631 ----- RESID 62 (A): -1.852 -0.697 ----- -0.685 -0.691 -0.673 RESID 63 (S): -3.184 -0.239 ----- -1.130 -0.574 -0.100 RESID 64 (Y): 2.344 0.027 ----- -1.207 -0.697 -0.763 RESID 65 (I): 2.160 0.001 ----- -2.155 0.190 0.274 RESID 66 (H): 2.698 0.162 ----- -1.287 -1.423 0.460 RESID 67 (L): 1.435 -0.047 ----- -0.798 -0.891 -0.077 RESID 68 (K): 1.244 0.035 ----- -0.674 1.570 -0.040 RESID 69 (E): 4.837 0.366 ----- -0.436 2.544 0.031 RESID 70 (A): 5.810 0.504 ----- -0.516 0.952 0.725 RESID 71 (I): -0.240 0.115 ----- -1.427 0.576 -0.591 RESID 72 (V): -1.736 -0.425 ----- 1.298 -0.601 -0.113 RESID 73 (E): 6.525 -0.577 ----- 0.692 -1.816 -0.597 DATA CS_STAT_INFO N RMS: 2.732 ppm Count: 56 Average Difference: -0.745 +/- 2.653 ppm DATA CS_STAT_INFO HA RMS: 0.584 ppm Count: 54 Average Difference: -0.109 +/- 0.579 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.098 ppm Count: 58 Average Difference: 0.369 +/- 1.043 ppm DATA CS_STAT_INFO CB RMS: 1.161 ppm Count: 52 Average Difference: 0.375 +/- 1.110 ppm DATA CS_STAT_INFO HN RMS: 0.464 ppm Count: 55 Average Difference: -0.086 +/- 0.460 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 13 (Y): HA 5.560 5.560 4.732 0.828 RESID 13 (Y): CA 55.860 55.860 56.814 -0.954 RESID 13 (Y): CB 42.440 42.440 40.211 2.229 RESID 14 (G): N 105.400 105.400 107.435 -2.035 RESID 14 (G): CA 45.240 45.240 43.353 1.887 RESID 14 (G): H 8.406 8.406 8.625 -0.219 RESID 15 (V): N 118.900 118.900 121.186 -2.286 RESID 15 (V): HA 5.330 5.330 4.831 0.499 RESID 15 (V): CA 59.210 59.210 60.500 -1.290 RESID 15 (V): CB 35.740 35.740 35.822 -0.082 RESID 15 (V): H 8.854 8.854 8.332 0.522 RESID 16 (A): N 129.400 129.400 127.338 2.062 RESID 16 (A): HA 5.000 5.000 4.767 0.233 RESID 16 (A): CA 52.000 52.000 51.564 0.436 RESID 16 (A): CB 19.330 19.330 20.396 -1.066 RESID 16 (A): H 9.112 9.112 9.150 -0.038 RESID 17 (F): N 123.900 123.900 123.096 0.804 RESID 17 (F): HA 4.740 4.740 4.640 0.100 RESID 17 (F): CA 56.230 56.230 57.904 -1.674 RESID 17 (F): CB 40.000 40.000 40.365 -0.366 RESID 17 (F): H 8.785 8.785 8.809 -0.024 RESID 18 (Y): N 118.100 118.100 118.405 -0.305 RESID 18 (Y): HA 4.490 4.490 4.561 -0.071 RESID 18 (Y): CA 55.300 55.300 57.567 -2.267 RESID 18 (Y): CB 42.810 42.810 42.226 0.584 RESID 18 (Y): H 7.288 7.288 7.622 -0.334 RESID 19 (N): N 116.800 116.800 121.333 -4.533 RESID 19 (N): HA 4.710 4.710 4.781 -0.071 RESID 19 (N): CA 52.940 52.940 53.878 -0.938 RESID 19 (N): CB 39.060 39.060 38.839 0.221 RESID 19 (N): H 8.122 8.122 8.870 -0.748 RESID 20 (Y): N 122.000 122.000 124.950 -2.950 RESID 20 (Y): HA 4.710 4.710 4.723 -0.013 RESID 20 (Y): CA 57.720 57.720 57.791 -0.071 RESID 20 (Y): CB 42.250 42.250 42.768 -0.518 RESID 20 (Y): H 8.994 8.994 8.537 0.457 RESID 21 (D): N 128.500 128.500 122.675 5.825 RESID 21 (D): HA 4.790 4.790 4.853 -0.063 RESID 21 (D): CA 52.370 52.370 52.355 0.015 RESID 21 (D): CB 41.130 41.130 42.950 -1.820 RESID 21 (D): H 7.839 7.839 7.603 0.236 RESID 22 (A): N 125.200 125.200 121.710 3.490 RESID 22 (A): HA 4.050 4.050 4.557 -0.507 RESID 22 (A): CA 52.940 52.940 52.505 0.435 RESID 22 (A): CB 20.450 20.450 19.496 0.954 RESID 22 (A): H 8.107 8.107 8.390 -0.283 RESID 23 (R): N 122.200 122.200 122.184 0.016 RESID 23 (R): HA 4.350 4.350 4.547 -0.197 RESID 23 (R): CA 55.490 55.490 55.751 -0.261 RESID 23 (R): CB 30.700 30.700 30.911 -0.211 RESID 23 (R): H 8.889 8.889 9.007 -0.118 RESID 24 (G): N 105.200 105.200 107.237 -2.037 RESID 24 (G): CA 44.500 44.500 44.644 -0.144 RESID 24 (G): H 7.267 7.267 7.602 -0.335 RESID 25 (A): N 122.200 122.200 121.340 0.860 RESID 25 (A): HA 4.160 4.160 4.366 -0.206 RESID 25 (A): CA 54.440 54.440 54.015 0.425 RESID 25 (A): CB 18.770 18.770 19.102 -0.332 RESID 25 (A): H 8.621 8.621 8.490 0.131 RESID 26 (D): N 114.700 114.700 119.310 -4.610 RESID 26 (D): HA 4.700 4.700 4.727 -0.027 RESID 26 (D): CA 53.870 53.870 53.266 0.604 RESID 26 (D): CB 40.390 40.390 40.473 -0.083 RESID 26 (D): H 8.949 8.949 8.562 0.387 RESID 27 (E): N 118.800 118.800 118.111 0.689 RESID 27 (E): HA 5.220 5.220 4.973 0.247 RESID 27 (E): CA 54.930 54.930 54.516 0.414 RESID 27 (E): CB 32.880 32.880 31.887 0.993 RESID 27 (E): H 7.542 7.542 7.550 -0.008 RESID 28 (L): N 121.400 121.400 119.263 2.137 RESID 28 (L): HA 4.760 4.760 4.743 0.017 RESID 28 (L): CA 53.120 53.120 53.707 -0.587 RESID 28 (L): CB 44.500 44.500 45.430 -0.930 RESID 28 (L): H 8.897 8.897 8.252 0.645 RESID 29 (S): N 115.700 115.700 116.927 -1.227 RESID 29 (S): HA 5.030 5.030 4.987 0.043 RESID 29 (S): CA 58.470 58.470 57.493 0.977 RESID 29 (S): CB 63.690 63.690 64.182 -0.492 RESID 29 (S): H 7.949 7.949 8.285 -0.336 RESID 30 (L): N 121.300 121.300 118.676 2.624 RESID 30 (L): HA 4.800 4.800 4.702 0.098 RESID 30 (L): CA 52.940 52.940 55.351 -2.411 RESID 30 (L): CB 46.370 46.370 46.023 0.347 RESID 30 (L): H 9.503 9.503 8.552 0.951 RESID 31 (Q): N 123.100 123.100 120.534 2.566 RESID 31 (Q): HA 5.070 5.070 4.715 0.355 RESID 31 (Q): CA 52.940 52.940 54.820 -1.880 RESID 31 (Q): CB 31.190 31.190 32.566 -1.376 RESID 31 (Q): H 9.152 9.152 8.480 0.672 RESID 32 (I): N 120.800 120.800 122.011 -1.211 RESID 32 (I): HA 3.030 3.030 3.700 -0.670 RESID 32 (I): CA 64.250 64.250 62.663 1.587 RESID 32 (I): CB 37.940 37.940 37.213 0.727 RESID 32 (I): H 8.019 8.019 8.580 -0.561 RESID 33 (G): N 115.700 115.700 114.183 1.517 RESID 33 (G): CA 44.500 44.500 44.817 -0.317 RESID 33 (G): H 8.777 8.777 8.459 0.318 RESID 34 (D): N 122.300 122.300 122.334 -0.034 RESID 34 (D): HA 4.640 4.640 4.872 -0.232 RESID 34 (D): CA 55.860 55.860 53.640 2.220 RESID 34 (D): CB 41.310 41.310 41.807 -0.497 RESID 34 (D): H 8.690 8.690 7.664 1.026 RESID 35 (T): N 117.900 117.900 115.883 2.017 RESID 35 (T): HA 5.160 5.160 5.266 -0.106 RESID 35 (T): CA 61.450 61.450 61.633 -0.183 RESID 35 (T): CB 69.090 69.090 70.501 -1.411 RESID 35 (T): H 8.389 8.389 8.322 0.067 RESID 36 (V): N 118.200 118.200 116.323 1.877 RESID 36 (V): HA 5.100 5.100 4.429 0.671 RESID 36 (V): CA 57.910 57.910 60.255 -2.345 RESID 36 (V): CB 34.190 34.190 34.414 -0.224 RESID 36 (V): H 9.019 9.019 9.047 -0.028 RESID 37 (H): N 122.100 122.100 119.975 2.125 RESID 37 (H): HA 4.840 4.840 4.987 -0.147 RESID 37 (H): CA 52.560 52.560 53.807 -1.247 RESID 37 (H): CB 31.260 31.260 33.099 -1.839 RESID 37 (H): H 8.489 8.489 8.596 -0.107 RESID 38 (I): N 126.400 126.400 126.190 0.210 RESID 38 (I): HA 3.780 3.780 4.317 -0.537 RESID 38 (I): CA 61.640 61.640 60.735 0.905 RESID 38 (I): CB 38.880 38.880 38.645 0.235 RESID 38 (I): H 8.636 8.636 8.958 -0.322 RESID 39 (L): N 126.000 126.000 126.315 -0.315 RESID 39 (L): HA 4.400 4.400 4.652 -0.252 RESID 39 (L): CA 55.490 55.490 55.207 0.283 RESID 39 (L): CB 43.750 43.750 43.728 0.022 RESID 39 (L): H 9.162 9.162 8.861 0.301 RESID 40 (E): N 115.100 115.100 116.529 -1.429 RESID 40 (E): HA 7.895 7.895 4.543 3.352 RESID 41 (T): N 116.400 116.400 112.754 3.646 RESID 41 (T): HA 4.270 4.270 4.552 -0.282 RESID 41 (T): CA 60.890 60.890 61.646 -0.756 RESID 41 (T): CB 69.650 69.650 70.097 -0.447 RESID 41 (T): H 8.162 8.162 8.442 -0.280 RESID 43 (E): N 123.300 123.300 121.669 1.631 RESID 43 (E): HA 4.270 4.270 4.216 0.054 RESID 43 (E): CA 57.350 57.350 55.307 2.043 RESID 43 (E): CB 26.790 26.790 29.036 -2.246 RESID 43 (E): H 8.108 8.108 8.316 -0.208 RESID 44 (G): CA 45.440 45.440 45.130 0.310 RESID 45 (W): N 124.100 124.100 120.121 3.979 RESID 45 (W): HA 4.690 4.690 4.742 -0.052 RESID 45 (W): H 8.590 8.590 6.814 1.776 RESID 46 (Y): HA 5.600 5.600 4.843 0.757 RESID 46 (Y): CA 54.060 54.060 56.257 -2.197 RESID 46 (Y): CB 42.060 42.060 41.886 0.174 RESID 47 (R): N 118.100 118.100 120.084 -1.984 RESID 47 (R): HA 5.070 5.070 4.697 0.373 RESID 47 (R): CA 54.060 54.060 54.370 -0.310 RESID 47 (R): CB 33.250 33.250 34.710 -1.460 RESID 47 (R): H 8.495 8.495 8.944 -0.449 RESID 48 (G): N 114.000 114.000 113.303 0.697 RESID 48 (G): CA 46.560 46.560 46.379 0.181 RESID 48 (G): H 9.183 9.183 8.752 0.431 RESID 49 (Y): N 116.200 116.200 117.648 -1.448 RESID 49 (Y): HA 5.380 5.380 5.029 0.351 RESID 49 (Y): CA 55.110 55.110 57.108 -1.998 RESID 49 (Y): CB 40.750 40.750 39.301 1.449 RESID 49 (Y): H 8.199 8.199 8.445 -0.246 RESID 50 (T): N 112.200 112.200 111.637 0.563 RESID 50 (T): HA 5.120 5.120 4.215 0.905 RESID 50 (T): CA 59.770 59.770 61.747 -1.977 RESID 50 (T): CB 69.460 69.460 69.869 -0.409 RESID 50 (T): H 9.436 9.436 8.327 1.109 RESID 51 (L): N 121.300 121.300 120.253 1.047 RESID 51 (L): HA 4.230 4.230 4.267 -0.037 RESID 51 (L): CA 56.790 56.790 56.084 0.706 RESID 51 (L): CB 40.000 40.000 41.995 -1.994 RESID 51 (L): H 8.313 8.313 8.023 0.290 RESID 52 (R): N 116.600 116.600 118.526 -1.926 RESID 52 (R): HA 4.250 4.250 4.081 0.169 RESID 52 (R): CA 57.350 57.350 57.605 -0.255 RESID 52 (R): CB 30.510 30.510 30.639 -0.129 RESID 52 (R): H 8.053 8.053 7.751 0.302 RESID 53 (K): N 122.600 122.600 117.577 5.023 RESID 53 (K): HA 4.620 4.620 4.508 0.112 RESID 53 (K): CA 54.620 54.620 55.771 -1.151 RESID 53 (K): CB 32.310 32.310 33.010 -0.700 RESID 53 (K): H 7.655 7.655 7.672 -0.017 RESID 54 (K): N 124.900 124.900 122.941 1.959 RESID 54 (K): HA 4.090 4.090 4.393 -0.303 RESID 54 (K): CA 58.470 58.470 58.479 -0.009 RESID 54 (K): CB 32.130 32.130 32.543 -0.413 RESID 54 (K): H 8.499 8.499 8.648 -0.149 RESID 55 (S): N 110.100 110.100 113.648 -3.548 RESID 55 (S): HA 4.140 4.140 4.327 -0.187 RESID 55 (S): CA 58.470 58.470 60.234 -1.764 RESID 55 (S): CB 63.310 63.310 63.415 -0.105 RESID 55 (S): H 7.862 7.862 8.340 -0.478 RESID 56 (K): N 124.000 124.000 122.210 1.790 RESID 56 (K): HA 4.700 4.700 4.470 0.230 RESID 56 (K): CA 54.810 54.810 55.555 -0.745 RESID 56 (K): CB 33.250 33.250 33.350 -0.100 RESID 56 (K): H 7.481 7.481 7.314 0.167 RESID 57 (K): N 125.700 125.700 123.215 2.485 RESID 57 (K): HA 5.330 5.330 4.665 0.665 RESID 57 (K): CA 54.620 54.620 54.928 -0.308 RESID 57 (K): CB 34.240 34.240 35.551 -1.311 RESID 57 (K): H 8.475 8.475 8.417 0.058 RESID 58 (G): N 109.400 109.400 107.638 1.762 RESID 58 (G): CA 45.620 45.620 45.666 -0.047 RESID 58 (G): H 9.073 9.073 8.470 0.603 RESID 59 (I): N 113.900 113.900 116.929 -3.029 RESID 59 (I): HA 6.000 6.000 4.589 1.411 RESID 59 (I): CA 59.590 59.590 59.915 -0.325 RESID 59 (I): CB 41.140 41.140 42.059 -0.920 RESID 59 (I): H 8.628 8.628 8.165 0.463 RESID 60 (F): N 116.900 116.900 114.304 2.596 RESID 60 (F): HA 5.120 5.120 4.545 0.575 RESID 60 (F): CA 54.060 54.060 54.721 -0.661 RESID 60 (F): CB 37.190 37.190 39.766 -2.576 RESID 60 (F): H 8.724 8.724 7.855 0.869 RESID 61 (P): HA 3.480 3.480 4.034 -0.554 RESID 61 (P): CA 62.200 62.200 62.203 -0.003 RESID 61 (P): CB 31.190 31.190 31.518 -0.328 RESID 62 (A): N 124.600 124.600 127.772 -3.172 RESID 62 (A): HA 3.720 3.720 3.836 -0.116 RESID 62 (A): CA 54.370 54.370 54.676 -0.306 RESID 62 (A): CB 17.650 17.650 17.931 -0.281 RESID 62 (A): H 7.898 7.898 8.372 -0.474 RESID 63 (S): N 109.700 109.700 113.959 -4.259 RESID 63 (S): HA 4.200 4.200 4.186 0.014 RESID 63 (S): CA 59.400 59.400 60.772 -1.371 RESID 63 (S): CB 62.380 62.380 63.055 -0.675 RESID 63 (S): H 8.030 8.030 8.481 -0.451 RESID 64 (Y): N 120.300 120.300 116.796 3.504 RESID 64 (Y): HA 4.260 4.260 4.404 -0.144 RESID 64 (Y): CA 57.720 57.720 58.992 -1.272 RESID 64 (Y): CB 37.560 37.560 38.144 -0.584 RESID 64 (Y): H 7.124 7.124 8.134 -1.010 RESID 65 (I): N 118.000 118.000 116.172 1.828 RESID 65 (I): HA 4.830 4.830 4.881 -0.051 RESID 65 (I): CA 56.980 56.980 59.111 -2.131 RESID 65 (I): CB 39.630 39.630 39.569 0.061 RESID 65 (I): H 7.671 7.671 7.399 0.272 RESID 66 (H): N 124.500 124.500 121.664 2.836 RESID 66 (H): HA 5.130 5.130 4.885 0.245 RESID 66 (H): CA 53.060 53.060 54.511 -1.451 RESID 66 (H): CB 30.510 30.510 33.044 -2.534 RESID 66 (H): H 9.159 9.159 8.638 0.521 RESID 67 (L): N 127.400 127.400 126.857 0.543 RESID 67 (L): HA 4.560 4.560 4.343 0.217 RESID 67 (L): CA 55.300 55.300 56.218 -0.918 RESID 67 (L): CB 42.060 42.060 42.269 -0.209 RESID 67 (L): H 8.979 8.979 8.984 -0.005 RESID 68 (K): N 121.900 121.900 125.233 -3.333 RESID 68 (K): HA 4.490 4.490 4.465 0.025 RESID 68 (K): CA 55.110 55.110 55.266 -0.156 RESID 68 (K): CB 34.610 34.610 34.322 0.289 RESID 68 (K): H 8.499 8.499 8.833 -0.334 RESID 69 (E): N 122.100 122.100 122.308 -0.208 RESID 69 (E): HA 4.290 4.290 4.091 0.199 RESID 69 (E): CA 56.610 56.610 57.995 -1.385 RESID 69 (E): CB 30.330 30.330 29.880 0.451 RESID 69 (E): H 8.569 8.569 8.206 0.363 RESID 70 (A): N 123.300 123.300 129.211 -5.911 RESID 70 (A): HA 4.210 4.210 4.143 0.067 RESID 70 (A): CA 51.810 51.810 52.709 -0.899 RESID 70 (A): CB 19.700 19.700 17.420 2.280 RESID 70 (A): H 8.181 8.181 8.669 -0.488 RESID 71 (I): N 120.000 120.000 114.451 5.549 RESID 71 (I): HA 4.070 4.070 4.082 -0.012 RESID 71 (I): CA 60.330 60.330 61.513 -1.183 RESID 71 (I): CB 38.690 38.690 38.453 0.237 RESID 71 (I): H 7.789 7.789 7.991 -0.202 RESID 72 (V): N 124.400 124.400 121.204 3.196 RESID 72 (V): HA 4.070 4.070 4.342 -0.272 RESID 72 (V): CA 61.640 61.640 60.934 0.706 RESID 72 (V): CB 32.690 32.690 33.164 -0.474 RESID 72 (V): H 8.089 8.089 8.082 0.007 RESID 73 (E): N 125.940 125.940 119.377 6.563 RESID 73 (E): HA 4.300 4.300 4.478 -0.178 RESID 73 (E): CA 56.610 56.610 54.809 1.801 RESID 73 (E): CB 30.710 30.710 30.956 -0.246 RESID 73 (E): H 8.464 8.464 8.092 0.372 N HA C CA CB H RESID 14 (G): -2.035 ----- ----- 1.887 ----- -0.219 RESID 15 (V): -2.286 0.499 ----- -1.290 -0.082 0.522 RESID 16 (A): 2.062 0.233 ----- 0.436 -1.066 -0.038 RESID 17 (F): 0.804 0.100 ----- -1.674 -0.366 -0.024 RESID 18 (Y): -0.305 -0.071 ----- -2.267 0.584 -0.334 RESID 19 (N): -4.533 -0.071 ----- -0.938 0.221 -0.748 RESID 20 (Y): -2.950 -0.013 ----- -0.071 -0.518 0.457 RESID 21 (D): 5.825 -0.063 ----- 0.015 -1.820 0.236 RESID 22 (A): 3.490 -0.507 ----- 0.435 0.954 -0.283 RESID 23 (R): 0.016 -0.197 ----- -0.261 -0.211 -0.118 RESID 24 (G): -2.037 ----- ----- -0.144 ----- -0.335 RESID 25 (A): 0.860 -0.206 ----- 0.425 -0.332 0.131 RESID 26 (D): -4.610 -0.027 ----- 0.604 -0.083 0.387 RESID 27 (E): 0.689 0.247 ----- 0.414 0.993 -0.008 RESID 28 (L): 2.137 0.017 ----- -0.587 -0.930 0.645 RESID 29 (S): -1.227 0.043 ----- 0.977 -0.492 -0.336 RESID 30 (L): 2.624 0.098 ----- -2.411 0.347 0.951 RESID 31 (Q): 2.566 0.355 ----- -1.880 -1.376 0.672 RESID 32 (I): -1.211 -0.670 ----- 1.587 0.727 -0.561 RESID 33 (G): 1.517 ----- ----- -0.317 ----- 0.318 RESID 34 (D): -0.034 -0.232 ----- 2.220 -0.497 1.026 RESID 35 (T): 2.017 -0.106 ----- -0.183 -1.411 0.067 RESID 36 (V): 1.877 0.671 ----- -2.345 -0.224 -0.028 RESID 37 (H): 2.125 -0.147 ----- -1.247 -1.839 -0.107 RESID 38 (I): 0.210 -0.537 ----- 0.905 0.235 -0.322 RESID 39 (L): -0.315 -0.252 ----- 0.283 0.022 0.301 RESID 40 (E): -1.429 3.352 ----- ----- ----- ----- RESID 41 (T): 3.646 -0.282 ----- -0.756 -0.447 -0.280 RESID 43 (E): 1.631 0.054 ----- 2.043 -2.246 -0.208 RESID 44 (G): ----- ----- ----- 0.310 ----- ----- RESID 45 (W): 3.979 -0.052 ----- ----- ----- 1.776 RESID 46 (Y): ----- 0.757 ----- -2.197 0.174 ----- RESID 47 (R): -1.984 0.373 ----- -0.310 -1.460 -0.449 RESID 48 (G): 0.697 ----- ----- 0.181 ----- 0.431 RESID 49 (Y): -1.448 0.351 ----- -1.998 1.449 -0.246 RESID 50 (T): 0.563 0.905 ----- -1.977 -0.409 1.109 RESID 51 (L): 1.047 -0.037 ----- 0.706 -1.994 0.290 RESID 52 (R): -1.926 0.169 ----- -0.255 -0.129 0.302 RESID 53 (K): 5.023 0.112 ----- -1.151 -0.700 -0.017 RESID 54 (K): 1.959 -0.303 ----- -0.009 -0.413 -0.149 RESID 55 (S): -3.548 -0.187 ----- -1.764 -0.105 -0.478 RESID 56 (K): 1.790 0.230 ----- -0.745 -0.100 0.167 RESID 57 (K): 2.485 0.665 ----- -0.308 -1.311 0.058 RESID 58 (G): 1.762 ----- ----- -0.047 ----- 0.603 RESID 59 (I): -3.029 1.411 ----- -0.325 -0.920 0.463 RESID 60 (F): 2.596 0.575 ----- -0.661 -2.576 0.869 RESID 61 (P): ----- -0.554 ----- -0.003 -0.328 ----- RESID 62 (A): -3.172 -0.116 ----- -0.306 -0.281 -0.474 RESID 63 (S): -4.259 0.014 ----- -1.371 -0.675 -0.451 RESID 64 (Y): 3.504 -0.144 ----- -1.272 -0.584 -1.010 RESID 65 (I): 1.828 -0.051 ----- -2.131 0.061 0.272 RESID 66 (H): 2.836 0.245 ----- -1.451 -2.534 0.521 RESID 67 (L): 0.543 0.217 ----- -0.918 -0.209 -0.005 RESID 68 (K): -3.333 0.025 ----- -0.156 0.289 -0.334 RESID 69 (E): -0.208 0.199 ----- -1.385 0.451 0.363 RESID 70 (A): -5.911 0.067 ----- -0.899 2.280 -0.488 RESID 71 (I): 5.549 -0.012 ----- -1.183 0.237 -0.202 RESID 72 (V): 3.196 -0.272 ----- 0.706 -0.474 0.007 RESID 73 (E): 6.563 -0.178 ----- 1.801 -0.246 0.372 DATA CS_STAT_INFO N RMS: 2.834 ppm Count: 56 Average Difference: -0.504 +/- 2.814 ppm DATA CS_STAT_INFO HA RMS: 0.600 ppm Count: 54 Average Difference: -0.139 +/- 0.589 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.212 ppm Count: 58 Average Difference: 0.417 +/- 1.148 ppm DATA CS_STAT_INFO CB RMS: 1.060 ppm Count: 52 Average Difference: 0.349 +/- 1.011 ppm DATA CS_STAT_INFO HN RMS: 0.512 ppm Count: 55 Average Difference: -0.092 +/- 0.508 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 13 (Y): HA 5.560 5.560 4.575 0.985 RESID 13 (Y): CA 55.860 55.860 56.974 -1.114 RESID 13 (Y): CB 42.440 42.440 40.843 1.597 RESID 14 (G): N 105.400 105.400 106.215 -0.815 RESID 14 (G): CA 45.240 45.240 43.534 1.706 RESID 14 (G): H 8.406 8.406 8.524 -0.118 RESID 15 (V): N 118.900 118.900 120.700 -1.800 RESID 15 (V): HA 5.330 5.330 4.820 0.510 RESID 15 (V): CA 59.210 59.210 60.780 -1.570 RESID 15 (V): CB 35.740 35.740 36.190 -0.449 RESID 15 (V): H 8.854 8.854 8.499 0.355 RESID 16 (A): N 129.400 129.400 129.092 0.308 RESID 16 (A): HA 5.000 5.000 4.883 0.117 RESID 16 (A): CA 52.000 52.000 51.329 0.671 RESID 16 (A): CB 19.330 19.330 20.387 -1.057 RESID 16 (A): H 9.112 9.112 9.109 0.003 RESID 17 (F): N 123.900 123.900 124.593 -0.693 RESID 17 (F): HA 4.740 4.740 4.641 0.099 RESID 17 (F): CA 56.230 56.230 56.511 -0.281 RESID 17 (F): CB 40.000 40.000 39.710 0.290 RESID 17 (F): H 8.785 8.785 8.192 0.593 RESID 18 (Y): N 118.100 118.100 118.230 -0.130 RESID 18 (Y): HA 4.490 4.490 4.438 0.052 RESID 18 (Y): CA 55.300 55.300 57.656 -2.356 RESID 18 (Y): CB 42.810 42.810 42.727 0.083 RESID 18 (Y): H 7.288 7.288 7.623 -0.335 RESID 19 (N): N 116.800 116.800 119.860 -3.060 RESID 19 (N): HA 4.710 4.710 4.767 -0.057 RESID 19 (N): CA 52.940 52.940 53.177 -0.237 RESID 19 (N): CB 39.060 39.060 39.151 -0.091 RESID 19 (N): H 8.122 8.122 8.575 -0.453 RESID 20 (Y): N 122.000 122.000 122.688 -0.688 RESID 20 (Y): HA 4.710 4.710 4.495 0.215 RESID 20 (Y): CA 57.720 57.720 57.538 0.182 RESID 20 (Y): CB 42.250 42.250 42.873 -0.623 RESID 20 (Y): H 8.994 8.994 8.722 0.272 RESID 21 (D): N 128.500 128.500 121.991 6.509 RESID 21 (D): HA 4.790 4.790 5.128 -0.338 RESID 21 (D): CA 52.370 52.370 51.691 0.679 RESID 21 (D): CB 41.130 41.130 43.966 -2.836 RESID 21 (D): H 7.839 7.839 7.623 0.216 RESID 22 (A): N 125.200 125.200 125.334 -0.134 RESID 22 (A): HA 4.050 4.050 4.346 -0.296 RESID 22 (A): CA 52.940 52.940 52.993 -0.053 RESID 22 (A): CB 20.450 20.450 19.586 0.864 RESID 22 (A): H 8.107 8.107 8.112 -0.005 RESID 23 (R): N 122.200 122.200 121.218 0.982 RESID 23 (R): HA 4.350 4.350 4.252 0.098 RESID 23 (R): CA 55.490 55.490 57.379 -1.889 RESID 23 (R): CB 30.700 30.700 30.935 -0.235 RESID 23 (R): H 8.889 8.889 8.773 0.116 RESID 24 (G): N 105.200 105.200 104.573 0.627 RESID 24 (G): CA 44.500 44.500 44.610 -0.110 RESID 24 (G): H 7.267 7.267 7.553 -0.286 RESID 25 (A): N 122.200 122.200 121.326 0.874 RESID 25 (A): HA 4.160 4.160 4.253 -0.093 RESID 25 (A): CA 54.440 54.440 53.841 0.599 RESID 25 (A): CB 18.770 18.770 19.079 -0.309 RESID 25 (A): H 8.621 8.621 8.316 0.305 RESID 26 (D): N 114.700 114.700 116.780 -2.080 RESID 26 (D): HA 4.700 4.700 4.581 0.119 RESID 26 (D): CA 53.870 53.870 53.506 0.364 RESID 26 (D): CB 40.390 40.390 40.533 -0.143 RESID 26 (D): H 8.949 8.949 8.386 0.563 RESID 27 (E): N 118.800 118.800 118.834 -0.034 RESID 27 (E): HA 5.220 5.220 4.896 0.324 RESID 27 (E): CA 54.930 54.930 55.275 -0.345 RESID 27 (E): CB 32.880 32.880 32.538 0.342 RESID 27 (E): H 7.542 7.542 7.617 -0.075 RESID 28 (L): N 121.400 121.400 121.016 0.384 RESID 28 (L): HA 4.760 4.760 4.734 0.026 RESID 28 (L): CA 53.120 53.120 54.316 -1.196 RESID 28 (L): CB 44.500 44.500 45.449 -0.949 RESID 28 (L): H 8.897 8.897 8.247 0.650 RESID 29 (S): N 115.700 115.700 119.197 -3.497 RESID 29 (S): HA 5.030 5.030 4.610 0.420 RESID 29 (S): CA 58.470 58.470 59.224 -0.754 RESID 29 (S): CB 63.690 63.690 63.876 -0.186 RESID 29 (S): H 7.949 7.949 8.511 -0.562 RESID 30 (L): N 121.300 121.300 120.307 0.993 RESID 30 (L): HA 4.800 4.800 4.683 0.117 RESID 30 (L): CA 52.940 52.940 55.464 -2.524 RESID 30 (L): CB 46.370 46.370 46.151 0.219 RESID 30 (L): H 9.503 9.503 8.551 0.952 RESID 31 (Q): N 123.100 123.100 121.863 1.237 RESID 31 (Q): HA 5.070 5.070 4.694 0.376 RESID 31 (Q): CA 52.940 52.940 54.118 -1.179 RESID 31 (Q): CB 31.190 31.190 32.531 -1.341 RESID 31 (Q): H 9.152 9.152 8.549 0.603 RESID 32 (I): N 120.800 120.800 121.438 -0.638 RESID 32 (I): HA 3.030 3.030 4.103 -1.073 RESID 32 (I): CA 64.250 64.250 61.826 2.424 RESID 32 (I): CB 37.940 37.940 37.731 0.209 RESID 32 (I): H 8.019 8.019 8.624 -0.605 RESID 33 (G): N 115.700 115.700 114.567 1.133 RESID 33 (G): CA 44.500 44.500 44.929 -0.429 RESID 33 (G): H 8.777 8.777 8.787 -0.010 RESID 34 (D): N 122.300 122.300 122.223 0.077 RESID 34 (D): HA 4.640 4.640 4.859 -0.219 RESID 34 (D): CA 55.860 55.860 53.675 2.185 RESID 34 (D): CB 41.310 41.310 42.759 -1.449 RESID 34 (D): H 8.690 8.690 7.656 1.034 RESID 35 (T): N 117.900 117.900 116.181 1.719 RESID 35 (T): HA 5.160 5.160 5.264 -0.104 RESID 35 (T): CA 61.450 61.450 61.364 0.086 RESID 35 (T): CB 69.090 69.090 70.303 -1.213 RESID 35 (T): H 8.389 8.389 8.530 -0.141 RESID 36 (V): N 118.200 118.200 116.430 1.770 RESID 36 (V): HA 5.100 5.100 4.405 0.695 RESID 36 (V): CA 57.910 57.910 60.422 -2.512 RESID 36 (V): CB 34.190 34.190 34.803 -0.613 RESID 36 (V): H 9.019 9.019 9.053 -0.034 RESID 37 (H): N 122.100 122.100 119.599 2.501 RESID 37 (H): HA 4.840 4.840 4.929 -0.089 RESID 37 (H): CA 52.560 52.560 54.579 -2.019 RESID 37 (H): CB 31.260 31.260 33.441 -2.181 RESID 37 (H): H 8.489 8.489 8.437 0.052 RESID 38 (I): N 126.400 126.400 125.284 1.116 RESID 38 (I): HA 3.780 3.780 4.192 -0.412 RESID 38 (I): CA 61.640 61.640 60.693 0.947 RESID 38 (I): CB 38.880 38.880 38.888 -0.008 RESID 38 (I): H 8.636 8.636 8.305 0.331 RESID 39 (L): N 126.000 126.000 125.038 0.962 RESID 39 (L): HA 4.400 4.400 4.985 -0.585 RESID 39 (L): CA 55.490 55.490 55.396 0.094 RESID 39 (L): CB 43.750 43.750 44.781 -1.031 RESID 39 (L): H 9.162 9.162 8.776 0.386 RESID 40 (E): N 115.100 115.100 117.349 -2.249 RESID 40 (E): HA 7.895 7.895 4.751 3.144 RESID 41 (T): N 116.400 116.400 109.979 6.421 RESID 41 (T): HA 4.270 4.270 4.769 -0.499 RESID 41 (T): CA 60.890 60.890 60.394 0.496 RESID 41 (T): CB 69.650 69.650 71.774 -2.124 RESID 41 (T): H 8.162 8.162 8.311 -0.149 RESID 43 (E): N 123.300 123.300 121.721 1.579 RESID 43 (E): HA 4.270 4.270 4.364 -0.094 RESID 43 (E): CA 57.350 57.350 55.071 2.279 RESID 43 (E): CB 26.790 26.790 29.394 -2.604 RESID 43 (E): H 8.108 8.108 8.403 -0.295 RESID 44 (G): CA 45.440 45.440 45.602 -0.162 RESID 45 (W): N 124.100 124.100 118.936 5.164 RESID 45 (W): HA 4.690 4.690 4.674 0.016 RESID 45 (W): H 8.590 8.590 7.417 1.173 RESID 46 (Y): HA 5.600 5.600 4.568 1.032 RESID 46 (Y): CA 54.060 54.060 57.124 -3.064 RESID 46 (Y): CB 42.060 42.060 42.186 -0.126 RESID 47 (R): N 118.100 118.100 121.498 -3.398 RESID 47 (R): HA 5.070 5.070 4.872 0.198 RESID 47 (R): CA 54.060 54.060 54.805 -0.745 RESID 47 (R): CB 33.250 33.250 34.023 -0.773 RESID 47 (R): H 8.495 8.495 8.994 -0.499 RESID 48 (G): N 114.000 114.000 114.715 -0.715 RESID 48 (G): CA 46.560 46.560 46.591 -0.031 RESID 48 (G): H 9.183 9.183 8.939 0.244 RESID 49 (Y): N 116.200 116.200 116.951 -0.751 RESID 49 (Y): HA 5.380 5.380 5.000 0.380 RESID 49 (Y): CA 55.110 55.110 56.971 -1.861 RESID 49 (Y): CB 40.750 40.750 39.193 1.557 RESID 49 (Y): H 8.199 8.199 8.489 -0.290 RESID 50 (T): N 112.200 112.200 111.322 0.878 RESID 50 (T): HA 5.120 5.120 4.192 0.928 RESID 50 (T): CA 59.770 59.770 61.466 -1.696 RESID 50 (T): CB 69.460 69.460 70.049 -0.589 RESID 50 (T): H 9.436 9.436 8.228 1.208 RESID 51 (L): N 121.300 121.300 120.615 0.685 RESID 51 (L): HA 4.230 4.230 4.342 -0.112 RESID 51 (L): CA 56.790 56.790 55.815 0.975 RESID 51 (L): CB 40.000 40.000 42.013 -2.013 RESID 51 (L): H 8.313 8.313 8.329 -0.016 RESID 52 (R): N 116.600 116.600 118.552 -1.952 RESID 52 (R): HA 4.250 4.250 4.079 0.171 RESID 52 (R): CA 57.350 57.350 57.411 -0.061 RESID 52 (R): CB 30.510 30.510 30.627 -0.116 RESID 52 (R): H 8.053 8.053 7.679 0.374 RESID 53 (K): N 122.600 122.600 117.041 5.559 RESID 53 (K): HA 4.620 4.620 4.525 0.095 RESID 53 (K): CA 54.620 54.620 56.052 -1.432 RESID 53 (K): CB 32.310 32.310 34.245 -1.935 RESID 53 (K): H 7.655 7.655 7.686 -0.031 RESID 54 (K): N 124.900 124.900 123.656 1.244 RESID 54 (K): HA 4.090 4.090 4.523 -0.433 RESID 54 (K): CA 58.470 58.470 58.485 -0.015 RESID 54 (K): CB 32.130 32.130 32.219 -0.089 RESID 54 (K): H 8.499 8.499 8.777 -0.278 RESID 55 (S): N 110.100 110.100 114.313 -4.213 RESID 55 (S): HA 4.140 4.140 4.245 -0.105 RESID 55 (S): CA 58.470 58.470 60.620 -2.150 RESID 55 (S): CB 63.310 63.310 63.203 0.107 RESID 55 (S): H 7.862 7.862 8.006 -0.144 RESID 56 (K): N 124.000 124.000 121.988 2.012 RESID 56 (K): HA 4.700 4.700 4.331 0.369 RESID 56 (K): CA 54.810 54.810 55.836 -1.026 RESID 56 (K): CB 33.250 33.250 31.475 1.775 RESID 56 (K): H 7.481 7.481 8.314 -0.833 RESID 57 (K): N 125.700 125.700 121.868 3.832 RESID 57 (K): HA 5.330 5.330 4.559 0.771 RESID 57 (K): CA 54.620 54.620 55.387 -0.767 RESID 57 (K): CB 34.240 34.240 34.689 -0.449 RESID 57 (K): H 8.475 8.475 7.723 0.752 RESID 58 (G): N 109.400 109.400 106.180 3.220 RESID 58 (G): CA 45.620 45.620 44.710 0.910 RESID 58 (G): H 9.073 9.073 8.324 0.749 RESID 59 (I): N 113.900 113.900 116.983 -3.083 RESID 59 (I): HA 6.000 6.000 5.370 0.630 RESID 59 (I): CA 59.590 59.590 59.389 0.202 RESID 59 (I): CB 41.140 41.140 41.346 -0.206 RESID 59 (I): H 8.628 8.628 8.494 0.134 RESID 60 (F): N 116.900 116.900 115.143 1.757 RESID 60 (F): HA 5.120 5.120 5.266 -0.146 RESID 60 (F): CA 54.060 54.060 55.049 -0.989 RESID 60 (F): CB 37.190 37.190 39.555 -2.365 RESID 60 (F): H 8.724 8.724 8.591 0.133 RESID 61 (P): HA 3.480 3.480 3.777 -0.297 RESID 61 (P): CA 62.200 62.200 62.070 0.130 RESID 61 (P): CB 31.190 31.190 31.592 -0.402 RESID 62 (A): N 124.600 124.600 128.624 -4.024 RESID 62 (A): HA 3.720 3.720 4.297 -0.577 RESID 62 (A): CA 54.370 54.370 54.750 -0.380 RESID 62 (A): CB 17.650 17.650 18.139 -0.489 RESID 62 (A): H 7.898 7.898 8.408 -0.510 RESID 63 (S): N 109.700 109.700 111.498 -1.798 RESID 63 (S): HA 4.200 4.200 4.115 0.085 RESID 63 (S): CA 59.400 59.400 60.276 -0.876 RESID 63 (S): CB 62.380 62.380 62.674 -0.294 RESID 63 (S): H 8.030 8.030 8.176 -0.146 RESID 64 (Y): N 120.300 120.300 119.119 1.181 RESID 64 (Y): HA 4.260 4.260 4.830 -0.570 RESID 64 (Y): CA 57.720 57.720 57.263 0.457 RESID 64 (Y): CB 37.560 37.560 37.565 -0.005 RESID 64 (Y): H 7.124 7.124 6.975 0.149 RESID 65 (I): N 118.000 118.000 118.102 -0.102 RESID 65 (I): HA 4.830 4.830 5.029 -0.199 RESID 65 (I): CA 56.980 56.980 59.134 -2.154 RESID 65 (I): CB 39.630 39.630 42.706 -3.076 RESID 65 (I): H 7.671 7.671 7.741 -0.070 RESID 66 (H): N 124.500 124.500 122.415 2.085 RESID 66 (H): HA 5.130 5.130 4.814 0.316 RESID 66 (H): CA 53.060 53.060 54.317 -1.257 RESID 66 (H): CB 30.510 30.510 32.865 -2.355 RESID 66 (H): H 9.159 9.159 9.083 0.076 RESID 67 (L): N 127.400 127.400 125.878 1.522 RESID 67 (L): HA 4.560 4.560 5.112 -0.552 RESID 67 (L): CA 55.300 55.300 53.986 1.314 RESID 67 (L): CB 42.060 42.060 42.871 -0.811 RESID 67 (L): H 8.979 8.979 8.692 0.287 RESID 68 (K): N 121.900 121.900 122.922 -1.022 RESID 68 (K): HA 4.490 4.490 4.460 0.030 RESID 68 (K): CA 55.110 55.110 55.061 0.049 RESID 68 (K): CB 34.610 34.610 34.047 0.563 RESID 68 (K): H 8.499 8.499 8.938 -0.439 RESID 69 (E): N 122.100 122.100 124.247 -2.147 RESID 69 (E): HA 4.290 4.290 4.059 0.231 RESID 69 (E): CA 56.610 56.610 56.636 -0.026 RESID 69 (E): CB 30.330 30.330 28.972 1.358 RESID 69 (E): H 8.569 8.569 8.490 0.079 RESID 70 (A): N 123.300 123.300 125.428 -2.128 RESID 70 (A): HA 4.210 4.210 4.121 0.089 RESID 70 (A): CA 51.810 51.810 52.895 -1.085 RESID 70 (A): CB 19.700 19.700 18.598 1.102 RESID 70 (A): H 8.181 8.181 8.649 -0.468 RESID 71 (I): N 120.000 120.000 122.717 -2.717 RESID 71 (I): HA 4.070 4.070 4.313 -0.243 RESID 71 (I): CA 60.330 60.330 60.518 -0.188 RESID 71 (I): CB 38.690 38.690 39.302 -0.612 RESID 71 (I): H 7.789 7.789 7.998 -0.209 RESID 72 (V): N 124.400 124.400 121.730 2.670 RESID 72 (V): HA 4.070 4.070 4.419 -0.349 RESID 72 (V): CA 61.640 61.640 61.467 0.173 RESID 72 (V): CB 32.690 32.690 33.098 -0.408 RESID 72 (V): H 8.089 8.089 8.143 -0.054 RESID 73 (E): N 125.940 125.940 122.338 3.602 RESID 73 (E): HA 4.300 4.300 4.492 -0.192 RESID 73 (E): CA 56.610 56.610 56.090 0.520 RESID 73 (E): CB 30.710 30.710 28.355 2.355 RESID 73 (E): H 8.464 8.464 8.553 -0.089 N HA C CA CB H RESID 14 (G): -0.815 ----- ----- 1.706 ----- -0.118 RESID 15 (V): -1.800 0.510 ----- -1.570 -0.449 0.355 RESID 16 (A): 0.308 0.117 ----- 0.671 -1.057 0.003 RESID 17 (F): -0.693 0.099 ----- -0.281 0.290 0.593 RESID 18 (Y): -0.130 0.052 ----- -2.356 0.083 -0.335 RESID 19 (N): -3.060 -0.057 ----- -0.237 -0.091 -0.453 RESID 20 (Y): -0.688 0.215 ----- 0.182 -0.623 0.272 RESID 21 (D): 6.509 -0.338 ----- 0.679 -2.836 0.216 RESID 22 (A): -0.134 -0.296 ----- -0.053 0.864 -0.005 RESID 23 (R): 0.982 0.098 ----- -1.889 -0.235 0.116 RESID 24 (G): 0.627 ----- ----- -0.110 ----- -0.286 RESID 25 (A): 0.874 -0.093 ----- 0.599 -0.309 0.305 RESID 26 (D): -2.080 0.119 ----- 0.364 -0.143 0.563 RESID 27 (E): -0.034 0.324 ----- -0.345 0.342 -0.075 RESID 28 (L): 0.384 0.026 ----- -1.196 -0.949 0.650 RESID 29 (S): -3.497 0.420 ----- -0.754 -0.186 -0.562 RESID 30 (L): 0.993 0.117 ----- -2.524 0.219 0.952 RESID 31 (Q): 1.237 0.376 ----- -1.179 -1.341 0.603 RESID 32 (I): -0.638 -1.073 ----- 2.424 0.209 -0.605 RESID 33 (G): 1.133 ----- ----- -0.429 ----- -0.010 RESID 34 (D): 0.077 -0.219 ----- 2.185 -1.449 1.034 RESID 35 (T): 1.719 -0.104 ----- 0.086 -1.213 -0.141 RESID 36 (V): 1.770 0.695 ----- -2.512 -0.613 -0.034 RESID 37 (H): 2.501 -0.089 ----- -2.019 -2.181 0.052 RESID 38 (I): 1.116 -0.412 ----- 0.947 -0.008 0.331 RESID 39 (L): 0.962 -0.585 ----- 0.094 -1.031 0.386 RESID 40 (E): -2.249 3.144 ----- ----- ----- ----- RESID 41 (T): 6.421 -0.499 ----- 0.496 -2.124 -0.149 RESID 43 (E): 1.579 -0.094 ----- 2.279 -2.604 -0.295 RESID 44 (G): ----- ----- ----- -0.162 ----- ----- RESID 45 (W): 5.164 0.016 ----- ----- ----- 1.173 RESID 46 (Y): ----- 1.032 ----- -3.064 -0.126 ----- RESID 47 (R): -3.398 0.198 ----- -0.745 -0.773 -0.499 RESID 48 (G): -0.715 ----- ----- -0.031 ----- 0.244 RESID 49 (Y): -0.751 0.380 ----- -1.861 1.557 -0.290 RESID 50 (T): 0.878 0.928 ----- -1.696 -0.589 1.208 RESID 51 (L): 0.685 -0.112 ----- 0.975 -2.013 -0.016 RESID 52 (R): -1.952 0.171 ----- -0.061 -0.116 0.374 RESID 53 (K): 5.559 0.095 ----- -1.432 -1.935 -0.031 RESID 54 (K): 1.244 -0.433 ----- -0.015 -0.089 -0.278 RESID 55 (S): -4.213 -0.105 ----- -2.150 0.107 -0.144 RESID 56 (K): 2.012 0.369 ----- -1.026 1.775 -0.833 RESID 57 (K): 3.832 0.771 ----- -0.767 -0.449 0.752 RESID 58 (G): 3.220 ----- ----- 0.910 ----- 0.749 RESID 59 (I): -3.083 0.630 ----- 0.202 -0.206 0.134 RESID 60 (F): 1.757 -0.146 ----- -0.989 -2.365 0.133 RESID 61 (P): ----- -0.297 ----- 0.130 -0.402 ----- RESID 62 (A): -4.024 -0.577 ----- -0.380 -0.489 -0.510 RESID 63 (S): -1.798 0.085 ----- -0.876 -0.294 -0.146 RESID 64 (Y): 1.181 -0.570 ----- 0.457 -0.005 0.149 RESID 65 (I): -0.102 -0.199 ----- -2.154 -3.076 -0.070 RESID 66 (H): 2.085 0.316 ----- -1.257 -2.355 0.076 RESID 67 (L): 1.522 -0.552 ----- 1.314 -0.811 0.287 RESID 68 (K): -1.022 0.030 ----- 0.049 0.563 -0.439 RESID 69 (E): -2.147 0.231 ----- -0.026 1.358 0.079 RESID 70 (A): -2.128 0.089 ----- -1.085 1.102 -0.468 RESID 71 (I): -2.717 -0.243 ----- -0.188 -0.612 -0.209 RESID 72 (V): 2.670 -0.349 ----- 0.173 -0.408 -0.054 RESID 73 (E): 3.602 -0.192 ----- 0.520 2.355 -0.089 DATA CS_STAT_INFO N RMS: 2.480 ppm Count: 56 Average Difference: -0.370 +/- 2.474 ppm DATA CS_STAT_INFO HA RMS: 0.598 ppm Count: 54 Average Difference: -0.093 +/- 0.596 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.265 ppm Count: 58 Average Difference: 0.364 +/- 1.222 ppm DATA CS_STAT_INFO CB RMS: 1.264 ppm Count: 52 Average Difference: 0.464 +/- 1.188 ppm DATA CS_STAT_INFO HN RMS: 0.457 ppm Count: 55 Average Difference: -0.084 +/- 0.453 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 13 (Y): HA 5.560 5.560 4.532 1.028 RESID 13 (Y): CA 55.860 55.860 57.535 -1.675 RESID 13 (Y): CB 42.440 42.440 40.689 1.751 RESID 14 (G): N 105.400 105.400 107.181 -1.781 RESID 14 (G): CA 45.240 45.240 43.880 1.360 RESID 14 (G): H 8.406 8.406 8.467 -0.061 RESID 15 (V): N 118.900 118.900 124.180 -5.280 RESID 15 (V): HA 5.330 5.330 4.765 0.565 RESID 15 (V): CA 59.210 59.210 60.259 -1.049 RESID 15 (V): CB 35.740 35.740 34.694 1.046 RESID 15 (V): H 8.854 8.854 8.486 0.368 RESID 16 (A): N 129.400 129.400 128.164 1.236 RESID 16 (A): HA 5.000 5.000 4.763 0.237 RESID 16 (A): CA 52.000 52.000 51.732 0.268 RESID 16 (A): CB 19.330 19.330 20.278 -0.948 RESID 16 (A): H 9.112 9.112 9.068 0.044 RESID 17 (F): N 123.900 123.900 123.847 0.053 RESID 17 (F): HA 4.740 4.740 4.703 0.037 RESID 17 (F): CA 56.230 56.230 57.292 -1.062 RESID 17 (F): CB 40.000 40.000 41.426 -1.426 RESID 17 (F): H 8.785 8.785 8.556 0.229 RESID 18 (Y): N 118.100 118.100 118.818 -0.718 RESID 18 (Y): HA 4.490 4.490 4.537 -0.047 RESID 18 (Y): CA 55.300 55.300 57.540 -2.240 RESID 18 (Y): CB 42.810 42.810 40.846 1.964 RESID 18 (Y): H 7.288 7.288 7.790 -0.502 RESID 19 (N): N 116.800 116.800 121.010 -4.210 RESID 19 (N): HA 4.710 4.710 4.869 -0.159 RESID 19 (N): CA 52.940 52.940 53.252 -0.312 RESID 19 (N): CB 39.060 39.060 39.647 -0.587 RESID 19 (N): H 8.122 8.122 8.656 -0.534 RESID 20 (Y): N 122.000 122.000 123.490 -1.490 RESID 20 (Y): HA 4.710 4.710 4.681 0.029 RESID 20 (Y): CA 57.720 57.720 58.024 -0.304 RESID 20 (Y): CB 42.250 42.250 42.602 -0.352 RESID 20 (Y): H 8.994 8.994 8.787 0.207 RESID 21 (D): N 128.500 128.500 121.520 6.980 RESID 21 (D): HA 4.790 4.790 4.785 0.005 RESID 21 (D): CA 52.370 52.370 51.847 0.523 RESID 21 (D): CB 41.130 41.130 43.219 -2.089 RESID 21 (D): H 7.839 7.839 7.591 0.248 RESID 22 (A): N 125.200 125.200 121.686 3.514 RESID 22 (A): HA 4.050 4.050 4.433 -0.383 RESID 22 (A): CA 52.940 52.940 52.636 0.304 RESID 22 (A): CB 20.450 20.450 19.532 0.918 RESID 22 (A): H 8.107 8.107 8.502 -0.395 RESID 23 (R): N 122.200 122.200 120.797 1.403 RESID 23 (R): HA 4.350 4.350 4.368 -0.018 RESID 23 (R): CA 55.490 55.490 55.489 0.001 RESID 23 (R): CB 30.700 30.700 31.156 -0.456 RESID 23 (R): H 8.889 8.889 8.605 0.284 RESID 24 (G): N 105.200 105.200 107.789 -2.589 RESID 24 (G): CA 44.500 44.500 45.187 -0.687 RESID 24 (G): H 7.267 7.267 7.572 -0.305 RESID 25 (A): N 122.200 122.200 122.431 -0.231 RESID 25 (A): HA 4.160 4.160 4.289 -0.129 RESID 25 (A): CA 54.440 54.440 54.046 0.394 RESID 25 (A): CB 18.770 18.770 18.793 -0.023 RESID 25 (A): H 8.621 8.621 8.435 0.186 RESID 26 (D): N 114.700 114.700 119.386 -4.686 RESID 26 (D): HA 4.700 4.700 4.752 -0.052 RESID 26 (D): CA 53.870 53.870 53.767 0.103 RESID 26 (D): CB 40.390 40.390 40.383 0.007 RESID 26 (D): H 8.949 8.949 8.565 0.384 RESID 27 (E): N 118.800 118.800 117.679 1.121 RESID 27 (E): HA 5.220 5.220 4.661 0.559 RESID 27 (E): CA 54.930 54.930 53.768 1.162 RESID 27 (E): CB 32.880 32.880 32.291 0.590 RESID 27 (E): H 7.542 7.542 7.542 -0.000 RESID 28 (L): N 121.400 121.400 119.645 1.755 RESID 28 (L): HA 4.760 4.760 4.755 0.005 RESID 28 (L): CA 53.120 53.120 54.111 -0.991 RESID 28 (L): CB 44.500 44.500 45.532 -1.032 RESID 28 (L): H 8.897 8.897 8.282 0.615 RESID 29 (S): N 115.700 115.700 118.241 -2.541 RESID 29 (S): HA 5.030 5.030 5.100 -0.070 RESID 29 (S): CA 58.470 58.470 57.750 0.720 RESID 29 (S): CB 63.690 63.690 64.415 -0.725 RESID 29 (S): H 7.949 7.949 8.396 -0.447 RESID 30 (L): N 121.300 121.300 120.473 0.827 RESID 30 (L): HA 4.800 4.800 4.614 0.186 RESID 30 (L): CA 52.940 52.940 55.515 -2.575 RESID 30 (L): CB 46.370 46.370 46.756 -0.386 RESID 30 (L): H 9.503 9.503 8.650 0.853 RESID 31 (Q): N 123.100 123.100 120.922 2.178 RESID 31 (Q): HA 5.070 5.070 4.713 0.357 RESID 31 (Q): CA 52.940 52.940 54.293 -1.353 RESID 31 (Q): CB 31.190 31.190 32.501 -1.311 RESID 31 (Q): H 9.152 9.152 8.506 0.646 RESID 32 (I): N 120.800 120.800 122.398 -1.598 RESID 32 (I): HA 3.030 3.030 3.767 -0.737 RESID 32 (I): CA 64.250 64.250 62.642 1.608 RESID 32 (I): CB 37.940 37.940 37.429 0.511 RESID 32 (I): H 8.019 8.019 8.687 -0.668 RESID 33 (G): N 115.700 115.700 114.571 1.129 RESID 33 (G): CA 44.500 44.500 44.882 -0.382 RESID 33 (G): H 8.777 8.777 8.642 0.135 RESID 34 (D): N 122.300 122.300 122.242 0.058 RESID 34 (D): HA 4.640 4.640 4.873 -0.233 RESID 34 (D): CA 55.860 55.860 54.280 1.580 RESID 34 (D): CB 41.310 41.310 42.614 -1.304 RESID 34 (D): H 8.690 8.690 7.727 0.963 RESID 35 (T): N 117.900 117.900 116.239 1.661 RESID 35 (T): HA 5.160 5.160 5.070 0.090 RESID 35 (T): CA 61.450 61.450 61.900 -0.450 RESID 35 (T): CB 69.090 69.090 70.257 -1.167 RESID 35 (T): H 8.389 8.389 8.329 0.060 RESID 36 (V): N 118.200 118.200 115.888 2.312 RESID 36 (V): HA 5.100 5.100 4.453 0.647 RESID 36 (V): CA 57.910 57.910 60.820 -2.910 RESID 36 (V): CB 34.190 34.190 35.254 -1.064 RESID 36 (V): H 9.019 9.019 8.990 0.029 RESID 37 (H): N 122.100 122.100 119.550 2.550 RESID 37 (H): HA 4.840 4.840 4.984 -0.144 RESID 37 (H): CA 52.560 52.560 54.568 -2.008 RESID 37 (H): CB 31.260 31.260 32.977 -1.717 RESID 37 (H): H 8.489 8.489 8.140 0.349 RESID 38 (I): N 126.400 126.400 125.150 1.250 RESID 38 (I): HA 3.780 3.780 4.156 -0.376 RESID 38 (I): CA 61.640 61.640 60.906 0.734 RESID 38 (I): CB 38.880 38.880 39.036 -0.156 RESID 38 (I): H 8.636 8.636 8.144 0.492 RESID 39 (L): N 126.000 126.000 124.808 1.192 RESID 39 (L): HA 4.400 4.400 4.781 -0.381 RESID 39 (L): CA 55.490 55.490 55.248 0.242 RESID 39 (L): CB 43.750 43.750 44.154 -0.404 RESID 39 (L): H 9.162 9.162 8.528 0.634 RESID 40 (E): N 115.100 115.100 116.850 -1.750 RESID 40 (E): HA 7.895 7.895 4.643 3.252 RESID 41 (T): N 116.400 116.400 114.298 2.102 RESID 41 (T): HA 4.270 4.270 4.616 -0.346 RESID 41 (T): CA 60.890 60.890 61.467 -0.577 RESID 41 (T): CB 69.650 69.650 69.920 -0.270 RESID 41 (T): H 8.162 8.162 8.532 -0.370 RESID 43 (E): N 123.300 123.300 120.815 2.485 RESID 43 (E): HA 4.270 4.270 4.409 -0.139 RESID 43 (E): CA 57.350 57.350 56.523 0.827 RESID 43 (E): CB 26.790 26.790 29.159 -2.369 RESID 43 (E): H 8.108 8.108 8.302 -0.194 RESID 44 (G): CA 45.440 45.440 45.532 -0.092 RESID 45 (W): N 124.100 124.100 120.886 3.214 RESID 45 (W): HA 4.690 4.690 4.731 -0.041 RESID 45 (W): H 8.590 8.590 7.469 1.121 RESID 46 (Y): HA 5.600 5.600 4.587 1.013 RESID 46 (Y): CA 54.060 54.060 57.096 -3.035 RESID 46 (Y): CB 42.060 42.060 42.160 -0.100 RESID 47 (R): N 118.100 118.100 124.088 -5.988 RESID 47 (R): HA 5.070 5.070 4.914 0.156 RESID 47 (R): CA 54.060 54.060 54.591 -0.531 RESID 47 (R): CB 33.250 33.250 33.261 -0.011 RESID 47 (R): H 8.495 8.495 9.118 -0.623 RESID 48 (G): N 114.000 114.000 114.658 -0.658 RESID 48 (G): CA 46.560 46.560 46.356 0.204 RESID 48 (G): H 9.183 9.183 8.973 0.210 RESID 49 (Y): N 116.200 116.200 116.679 -0.479 RESID 49 (Y): HA 5.380 5.380 5.156 0.224 RESID 49 (Y): CA 55.110 55.110 56.772 -1.662 RESID 49 (Y): CB 40.750 40.750 39.819 0.931 RESID 49 (Y): H 8.199 8.199 8.543 -0.344 RESID 50 (T): N 112.200 112.200 113.311 -1.111 RESID 50 (T): HA 5.120 5.120 4.102 1.018 RESID 50 (T): CA 59.770 59.770 61.921 -2.151 RESID 50 (T): CB 69.460 69.460 69.914 -0.454 RESID 50 (T): H 9.436 9.436 8.626 0.810 RESID 51 (L): N 121.300 121.300 119.814 1.486 RESID 51 (L): HA 4.230 4.230 4.303 -0.073 RESID 51 (L): CA 56.790 56.790 56.496 0.294 RESID 51 (L): CB 40.000 40.000 42.002 -2.002 RESID 51 (L): H 8.313 8.313 7.977 0.336 RESID 52 (R): N 116.600 116.600 118.335 -1.735 RESID 52 (R): HA 4.250 4.250 4.091 0.159 RESID 52 (R): CA 57.350 57.350 57.912 -0.562 RESID 52 (R): CB 30.510 30.510 30.646 -0.136 RESID 52 (R): H 8.053 8.053 8.159 -0.106 RESID 53 (K): N 122.600 122.600 117.568 5.032 RESID 53 (K): HA 4.620 4.620 4.518 0.102 RESID 53 (K): CA 54.620 54.620 54.966 -0.346 RESID 53 (K): CB 32.310 32.310 33.049 -0.739 RESID 53 (K): H 7.655 7.655 7.513 0.142 RESID 54 (K): N 124.900 124.900 124.142 0.758 RESID 54 (K): HA 4.090 4.090 4.423 -0.333 RESID 54 (K): CA 58.470 58.470 58.462 0.008 RESID 54 (K): CB 32.130 32.130 32.485 -0.355 RESID 54 (K): H 8.499 8.499 8.683 -0.184 RESID 55 (S): N 110.100 110.100 113.758 -3.658 RESID 55 (S): HA 4.140 4.140 4.300 -0.160 RESID 55 (S): CA 58.470 58.470 60.035 -1.565 RESID 55 (S): CB 63.310 63.310 63.201 0.109 RESID 55 (S): H 7.862 7.862 8.035 -0.173 RESID 56 (K): N 124.000 124.000 122.367 1.633 RESID 56 (K): HA 4.700 4.700 4.478 0.222 RESID 56 (K): CA 54.810 54.810 55.259 -0.449 RESID 56 (K): CB 33.250 33.250 31.964 1.286 RESID 56 (K): H 7.481 7.481 7.994 -0.513 RESID 57 (K): N 125.700 125.700 121.478 4.222 RESID 57 (K): HA 5.330 5.330 4.463 0.867 RESID 57 (K): CA 54.620 54.620 55.607 -0.987 RESID 57 (K): CB 34.240 34.240 34.314 -0.074 RESID 57 (K): H 8.475 8.475 7.737 0.738 RESID 58 (G): N 109.400 109.400 107.102 2.298 RESID 58 (G): CA 45.620 45.620 45.323 0.297 RESID 58 (G): H 9.073 9.073 8.955 0.118 RESID 59 (I): N 113.900 113.900 117.624 -3.724 RESID 59 (I): HA 6.000 6.000 5.131 0.869 RESID 59 (I): CA 59.590 59.590 58.438 1.152 RESID 59 (I): CB 41.140 41.140 42.419 -1.279 RESID 59 (I): H 8.628 8.628 8.045 0.583 RESID 60 (F): N 116.900 116.900 113.917 2.983 RESID 60 (F): HA 5.120 5.120 5.150 -0.030 RESID 60 (F): CA 54.060 54.060 54.995 -0.935 RESID 60 (F): CB 37.190 37.190 40.324 -3.134 RESID 60 (F): H 8.724 8.724 8.552 0.172 RESID 61 (P): HA 3.480 3.480 3.865 -0.385 RESID 61 (P): CA 62.200 62.200 62.363 -0.163 RESID 61 (P): CB 31.190 31.190 31.201 -0.011 RESID 62 (A): N 124.600 124.600 128.754 -4.154 RESID 62 (A): HA 3.720 3.720 4.517 -0.797 RESID 62 (A): CA 54.370 54.370 55.530 -1.160 RESID 62 (A): CB 17.650 17.650 18.529 -0.879 RESID 62 (A): H 7.898 7.898 8.699 -0.801 RESID 63 (S): N 109.700 109.700 113.585 -3.885 RESID 63 (S): HA 4.200 4.200 4.242 -0.042 RESID 63 (S): CA 59.400 59.400 60.999 -1.599 RESID 63 (S): CB 62.380 62.380 62.963 -0.583 RESID 63 (S): H 8.030 8.030 8.495 -0.465 RESID 64 (Y): N 120.300 120.300 117.170 3.130 RESID 64 (Y): HA 4.260 4.260 4.542 -0.282 RESID 64 (Y): CA 57.720 57.720 59.279 -1.559 RESID 64 (Y): CB 37.560 37.560 38.428 -0.868 RESID 64 (Y): H 7.124 7.124 7.497 -0.373 RESID 65 (I): N 118.000 118.000 117.846 0.154 RESID 65 (I): HA 4.830 4.830 4.886 -0.056 RESID 65 (I): CA 56.980 56.980 59.160 -2.180 RESID 65 (I): CB 39.630 39.630 38.510 1.120 RESID 65 (I): H 7.671 7.671 7.608 0.063 RESID 66 (H): N 124.500 124.500 122.399 2.101 RESID 66 (H): HA 5.130 5.130 5.022 0.108 RESID 66 (H): CA 53.060 53.060 53.764 -0.704 RESID 66 (H): CB 30.510 30.510 32.089 -1.579 RESID 66 (H): H 9.159 9.159 9.043 0.116 RESID 67 (L): N 127.400 127.400 124.966 2.434 RESID 67 (L): HA 4.560 4.560 4.422 0.138 RESID 67 (L): CA 55.300 55.300 55.715 -0.415 RESID 67 (L): CB 42.060 42.060 42.185 -0.125 RESID 67 (L): H 8.979 8.979 8.934 0.045 RESID 68 (K): N 121.900 121.900 121.126 0.774 RESID 68 (K): HA 4.490 4.490 4.387 0.103 RESID 68 (K): CA 55.110 55.110 55.788 -0.678 RESID 68 (K): CB 34.610 34.610 35.140 -0.530 RESID 68 (K): H 8.499 8.499 8.676 -0.177 RESID 69 (E): N 122.100 122.100 124.924 -2.824 RESID 69 (E): HA 4.290 4.290 4.275 0.015 RESID 69 (E): CA 56.610 56.610 57.882 -1.272 RESID 69 (E): CB 30.330 30.330 29.479 0.851 RESID 69 (E): H 8.569 8.569 8.645 -0.076 RESID 70 (A): N 123.300 123.300 124.687 -1.387 RESID 70 (A): HA 4.210 4.210 4.222 -0.012 RESID 70 (A): CA 51.810 51.810 52.558 -0.748 RESID 70 (A): CB 19.700 19.700 18.896 0.804 RESID 70 (A): H 8.181 8.181 8.426 -0.245 RESID 71 (I): N 120.000 120.000 123.296 -3.296 RESID 71 (I): HA 4.070 4.070 4.099 -0.029 RESID 71 (I): CA 60.330 60.330 61.399 -1.069 RESID 71 (I): CB 38.690 38.690 38.740 -0.050 RESID 71 (I): H 7.789 7.789 8.062 -0.273 RESID 72 (V): N 124.400 124.400 120.374 4.026 RESID 72 (V): HA 4.070 4.070 4.152 -0.082 RESID 72 (V): CA 61.640 61.640 61.861 -0.221 RESID 72 (V): CB 32.690 32.690 32.118 0.572 RESID 72 (V): H 8.089 8.089 8.274 -0.185 RESID 73 (E): N 125.940 125.940 119.815 6.125 RESID 73 (E): HA 4.300 4.300 4.312 -0.012 RESID 73 (E): CA 56.610 56.610 55.974 0.636 RESID 73 (E): CB 30.710 30.710 30.091 0.619 RESID 73 (E): H 8.464 8.464 8.355 0.109 N HA C CA CB H RESID 14 (G): -1.781 ----- ----- 1.360 ----- -0.061 RESID 15 (V): -5.280 0.565 ----- -1.049 1.046 0.368 RESID 16 (A): 1.236 0.237 ----- 0.268 -0.948 0.044 RESID 17 (F): 0.053 0.037 ----- -1.062 -1.426 0.229 RESID 18 (Y): -0.718 -0.047 ----- -2.240 1.964 -0.502 RESID 19 (N): -4.210 -0.159 ----- -0.312 -0.587 -0.534 RESID 20 (Y): -1.490 0.029 ----- -0.304 -0.352 0.207 RESID 21 (D): 6.980 0.005 ----- 0.523 -2.089 0.248 RESID 22 (A): 3.514 -0.383 ----- 0.304 0.918 -0.395 RESID 23 (R): 1.403 -0.018 ----- 0.001 -0.456 0.284 RESID 24 (G): -2.589 ----- ----- -0.687 ----- -0.305 RESID 25 (A): -0.231 -0.129 ----- 0.394 -0.023 0.186 RESID 26 (D): -4.686 -0.052 ----- 0.103 0.007 0.384 RESID 27 (E): 1.121 0.559 ----- 1.162 0.590 -0.000 RESID 28 (L): 1.755 0.005 ----- -0.991 -1.032 0.615 RESID 29 (S): -2.541 -0.070 ----- 0.720 -0.725 -0.447 RESID 30 (L): 0.827 0.186 ----- -2.575 -0.386 0.853 RESID 31 (Q): 2.178 0.357 ----- -1.353 -1.311 0.646 RESID 32 (I): -1.598 -0.737 ----- 1.608 0.511 -0.668 RESID 33 (G): 1.129 ----- ----- -0.382 ----- 0.135 RESID 34 (D): 0.058 -0.233 ----- 1.580 -1.304 0.963 RESID 35 (T): 1.661 0.090 ----- -0.450 -1.167 0.060 RESID 36 (V): 2.312 0.647 ----- -2.910 -1.064 0.029 RESID 37 (H): 2.550 -0.144 ----- -2.008 -1.717 0.349 RESID 38 (I): 1.250 -0.376 ----- 0.734 -0.156 0.492 RESID 39 (L): 1.192 -0.381 ----- 0.242 -0.404 0.634 RESID 40 (E): -1.750 3.252 ----- ----- ----- ----- RESID 41 (T): 2.102 -0.346 ----- -0.577 -0.270 -0.370 RESID 43 (E): 2.485 -0.139 ----- 0.827 -2.369 -0.194 RESID 44 (G): ----- ----- ----- -0.092 ----- ----- RESID 45 (W): 3.214 -0.041 ----- ----- ----- 1.121 RESID 46 (Y): ----- 1.013 ----- -3.035 -0.100 ----- RESID 47 (R): -5.988 0.156 ----- -0.531 -0.011 -0.623 RESID 48 (G): -0.658 ----- ----- 0.204 ----- 0.210 RESID 49 (Y): -0.479 0.224 ----- -1.662 0.931 -0.344 RESID 50 (T): -1.111 1.018 ----- -2.151 -0.454 0.810 RESID 51 (L): 1.486 -0.073 ----- 0.294 -2.002 0.336 RESID 52 (R): -1.735 0.159 ----- -0.562 -0.136 -0.106 RESID 53 (K): 5.032 0.102 ----- -0.346 -0.739 0.142 RESID 54 (K): 0.758 -0.333 ----- 0.008 -0.355 -0.184 RESID 55 (S): -3.658 -0.160 ----- -1.565 0.109 -0.173 RESID 56 (K): 1.633 0.222 ----- -0.449 1.286 -0.513 RESID 57 (K): 4.222 0.867 ----- -0.987 -0.074 0.738 RESID 58 (G): 2.298 ----- ----- 0.297 ----- 0.118 RESID 59 (I): -3.724 0.869 ----- 1.152 -1.279 0.583 RESID 60 (F): 2.983 -0.030 ----- -0.935 -3.134 0.172 RESID 61 (P): ----- -0.385 ----- -0.163 -0.011 ----- RESID 62 (A): -4.154 -0.797 ----- -1.160 -0.879 -0.801 RESID 63 (S): -3.885 -0.042 ----- -1.599 -0.583 -0.465 RESID 64 (Y): 3.130 -0.282 ----- -1.559 -0.868 -0.373 RESID 65 (I): 0.154 -0.056 ----- -2.180 1.120 0.063 RESID 66 (H): 2.101 0.108 ----- -0.704 -1.579 0.116 RESID 67 (L): 2.434 0.138 ----- -0.415 -0.125 0.045 RESID 68 (K): 0.774 0.103 ----- -0.678 -0.530 -0.177 RESID 69 (E): -2.824 0.015 ----- -1.272 0.851 -0.076 RESID 70 (A): -1.387 -0.012 ----- -0.748 0.804 -0.245 RESID 71 (I): -3.296 -0.029 ----- -1.069 -0.050 -0.273 RESID 72 (V): 4.026 -0.082 ----- -0.221 0.572 -0.185 RESID 73 (E): 6.125 -0.012 ----- 0.636 0.619 0.109 DATA CS_STAT_INFO N RMS: 2.881 ppm Count: 56 Average Difference: -0.257 +/- 2.895 ppm DATA CS_STAT_INFO HA RMS: 0.592 ppm Count: 54 Average Difference: -0.119 +/- 0.586 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.199 ppm Count: 58 Average Difference: 0.521 +/- 1.089 ppm DATA CS_STAT_INFO CB RMS: 1.081 ppm Count: 52 Average Difference: 0.339 +/- 1.037 ppm DATA CS_STAT_INFO HN RMS: 0.437 ppm Count: 55 Average Difference: -0.060 +/- 0.437 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 13 (Y): HA 5.560 5.560 4.549 1.011 RESID 13 (Y): CA 55.860 55.860 57.307 -1.447 RESID 13 (Y): CB 42.440 42.440 42.016 0.424 RESID 14 (G): N 105.400 105.400 107.052 -1.652 RESID 14 (G): CA 45.240 45.240 43.651 1.589 RESID 14 (G): H 8.406 8.406 8.441 -0.035 RESID 15 (V): N 118.900 118.900 122.569 -3.669 RESID 15 (V): HA 5.330 5.330 4.831 0.499 RESID 15 (V): CA 59.210 59.210 61.029 -1.819 RESID 15 (V): CB 35.740 35.740 36.507 -0.767 RESID 15 (V): H 8.854 8.854 8.200 0.654 RESID 16 (A): N 129.400 129.400 128.242 1.158 RESID 16 (A): HA 5.000 5.000 4.703 0.297 RESID 16 (A): CA 52.000 52.000 51.231 0.769 RESID 16 (A): CB 19.330 19.330 20.255 -0.925 RESID 16 (A): H 9.112 9.112 9.081 0.031 RESID 17 (F): N 123.900 123.900 125.132 -1.232 RESID 17 (F): HA 4.740 4.740 4.677 0.063 RESID 17 (F): CA 56.230 56.230 57.108 -0.878 RESID 17 (F): CB 40.000 40.000 40.963 -0.963 RESID 17 (F): H 8.785 8.785 8.291 0.494 RESID 18 (Y): N 118.100 118.100 119.430 -1.330 RESID 18 (Y): HA 4.490 4.490 4.500 -0.010 RESID 18 (Y): CA 55.300 55.300 57.533 -2.233 RESID 18 (Y): CB 42.810 42.810 41.080 1.730 RESID 18 (Y): H 7.288 7.288 7.650 -0.362 RESID 19 (N): N 116.800 116.800 121.113 -4.313 RESID 19 (N): HA 4.710 4.710 4.850 -0.140 RESID 19 (N): CA 52.940 52.940 53.480 -0.540 RESID 19 (N): CB 39.060 39.060 39.488 -0.428 RESID 19 (N): H 8.122 8.122 8.629 -0.507 RESID 20 (Y): N 122.000 122.000 121.949 0.051 RESID 20 (Y): HA 4.710 4.710 4.687 0.023 RESID 20 (Y): CA 57.720 57.720 57.856 -0.136 RESID 20 (Y): CB 42.250 42.250 42.963 -0.713 RESID 20 (Y): H 8.994 8.994 8.430 0.564 RESID 21 (D): N 128.500 128.500 120.676 7.824 RESID 21 (D): HA 4.790 4.790 4.875 -0.085 RESID 21 (D): CA 52.370 52.370 52.063 0.307 RESID 21 (D): CB 41.130 41.130 43.778 -2.648 RESID 21 (D): H 7.839 7.839 7.757 0.082 RESID 22 (A): N 125.200 125.200 124.701 0.499 RESID 22 (A): HA 4.050 4.050 4.294 -0.244 RESID 22 (A): CA 52.940 52.940 53.078 -0.138 RESID 22 (A): CB 20.450 20.450 19.430 1.020 RESID 22 (A): H 8.107 8.107 8.351 -0.244 RESID 23 (R): N 122.200 122.200 121.555 0.645 RESID 23 (R): HA 4.350 4.350 4.119 0.231 RESID 23 (R): CA 55.490 55.490 57.474 -1.984 RESID 23 (R): CB 30.700 30.700 30.783 -0.083 RESID 23 (R): H 8.889 8.889 8.699 0.190 RESID 24 (G): N 105.200 105.200 104.365 0.835 RESID 24 (G): CA 44.500 44.500 44.559 -0.059 RESID 24 (G): H 7.267 7.267 7.559 -0.292 RESID 25 (A): N 122.200 122.200 121.158 1.042 RESID 25 (A): HA 4.160 4.160 4.359 -0.199 RESID 25 (A): CA 54.440 54.440 54.036 0.404 RESID 25 (A): CB 18.770 18.770 19.132 -0.362 RESID 25 (A): H 8.621 8.621 8.448 0.173 RESID 26 (D): N 114.700 114.700 118.888 -4.188 RESID 26 (D): HA 4.700 4.700 4.735 -0.035 RESID 26 (D): CA 53.870 53.870 53.978 -0.108 RESID 26 (D): CB 40.390 40.390 40.280 0.110 RESID 26 (D): H 8.949 8.949 8.492 0.457 RESID 27 (E): N 118.800 118.800 118.143 0.657 RESID 27 (E): HA 5.220 5.220 4.954 0.266 RESID 27 (E): CA 54.930 54.930 54.544 0.386 RESID 27 (E): CB 32.880 32.880 32.356 0.524 RESID 27 (E): H 7.542 7.542 7.607 -0.065 RESID 28 (L): N 121.400 121.400 120.699 0.701 RESID 28 (L): HA 4.760 4.760 4.755 0.005 RESID 28 (L): CA 53.120 53.120 54.267 -1.147 RESID 28 (L): CB 44.500 44.500 45.416 -0.916 RESID 28 (L): H 8.897 8.897 8.270 0.627 RESID 29 (S): N 115.700 115.700 119.588 -3.888 RESID 29 (S): HA 5.030 5.030 5.023 0.007 RESID 29 (S): CA 58.470 58.470 58.771 -0.301 RESID 29 (S): CB 63.690 63.690 63.921 -0.231 RESID 29 (S): H 7.949 7.949 8.537 -0.588 RESID 30 (L): N 121.300 121.300 120.036 1.264 RESID 30 (L): HA 4.800 4.800 4.646 0.154 RESID 30 (L): CA 52.940 52.940 55.647 -2.707 RESID 30 (L): CB 46.370 46.370 45.894 0.476 RESID 30 (L): H 9.503 9.503 8.339 1.164 RESID 31 (Q): N 123.100 123.100 120.806 2.294 RESID 31 (Q): HA 5.070 5.070 4.747 0.323 RESID 31 (Q): CA 52.940 52.940 54.584 -1.644 RESID 31 (Q): CB 31.190 31.190 32.408 -1.218 RESID 31 (Q): H 9.152 9.152 8.369 0.783 RESID 32 (I): N 120.800 120.800 120.719 0.081 RESID 32 (I): HA 3.030 3.030 3.934 -0.904 RESID 32 (I): CA 64.250 64.250 62.032 2.218 RESID 32 (I): CB 37.940 37.940 37.387 0.553 RESID 32 (I): H 8.019 8.019 8.521 -0.502 RESID 33 (G): N 115.700 115.700 114.477 1.223 RESID 33 (G): CA 44.500 44.500 44.980 -0.480 RESID 33 (G): H 8.777 8.777 8.944 -0.167 RESID 34 (D): N 122.300 122.300 121.224 1.076 RESID 34 (D): HA 4.640 4.640 4.964 -0.324 RESID 34 (D): CA 55.860 55.860 53.225 2.635 RESID 34 (D): CB 41.310 41.310 42.383 -1.073 RESID 34 (D): H 8.690 8.690 7.661 1.029 RESID 35 (T): N 117.900 117.900 115.204 2.696 RESID 35 (T): HA 5.160 5.160 5.219 -0.059 RESID 35 (T): CA 61.450 61.450 61.205 0.245 RESID 35 (T): CB 69.090 69.090 70.469 -1.379 RESID 35 (T): H 8.389 8.389 8.358 0.031 RESID 36 (V): N 118.200 118.200 116.672 1.528 RESID 36 (V): HA 5.100 5.100 4.779 0.321 RESID 36 (V): CA 57.910 57.910 59.662 -1.752 RESID 36 (V): CB 34.190 34.190 34.900 -0.710 RESID 36 (V): H 9.019 9.019 8.953 0.066 RESID 37 (H): N 122.100 122.100 119.135 2.965 RESID 37 (H): HA 4.840 4.840 4.944 -0.104 RESID 37 (H): CA 52.560 52.560 54.765 -2.205 RESID 37 (H): CB 31.260 31.260 33.081 -1.821 RESID 37 (H): H 8.489 8.489 8.409 0.080 RESID 38 (I): N 126.400 126.400 125.402 0.998 RESID 38 (I): HA 3.780 3.780 4.181 -0.401 RESID 38 (I): CA 61.640 61.640 60.937 0.703 RESID 38 (I): CB 38.880 38.880 38.404 0.476 RESID 38 (I): H 8.636 8.636 8.260 0.376 RESID 39 (L): N 126.000 126.000 125.697 0.303 RESID 39 (L): HA 4.400 4.400 4.856 -0.456 RESID 39 (L): CA 55.490 55.490 55.169 0.321 RESID 39 (L): CB 43.750 43.750 44.228 -0.478 RESID 39 (L): H 9.162 9.162 8.234 0.928 RESID 40 (E): N 115.100 115.100 116.754 -1.654 RESID 40 (E): HA 7.895 7.895 4.642 3.253 RESID 41 (T): N 116.400 116.400 113.153 3.247 RESID 41 (T): HA 4.270 4.270 4.786 -0.516 RESID 41 (T): CA 60.890 60.890 60.803 0.086 RESID 41 (T): CB 69.650 69.650 69.940 -0.290 RESID 41 (T): H 8.162 8.162 8.397 -0.235 RESID 43 (E): N 123.300 123.300 121.407 1.893 RESID 43 (E): HA 4.270 4.270 4.312 -0.042 RESID 43 (E): CA 57.350 57.350 55.554 1.796 RESID 43 (E): CB 26.790 26.790 29.493 -2.703 RESID 43 (E): H 8.108 8.108 8.411 -0.303 RESID 44 (G): CA 45.440 45.440 45.049 0.391 RESID 45 (W): N 124.100 124.100 120.428 3.672 RESID 45 (W): HA 4.690 4.690 4.643 0.047 RESID 45 (W): H 8.590 8.590 7.386 1.204 RESID 46 (Y): HA 5.600 5.600 4.512 1.088 RESID 46 (Y): CA 54.060 54.060 57.036 -2.976 RESID 46 (Y): CB 42.060 42.060 42.008 0.052 RESID 47 (R): N 118.100 118.100 123.109 -5.009 RESID 47 (R): HA 5.070 5.070 4.896 0.174 RESID 47 (R): CA 54.060 54.060 54.864 -0.804 RESID 47 (R): CB 33.250 33.250 33.647 -0.397 RESID 47 (R): H 8.495 8.495 9.169 -0.674 RESID 48 (G): N 114.000 114.000 115.064 -1.064 RESID 48 (G): CA 46.560 46.560 46.733 -0.173 RESID 48 (G): H 9.183 9.183 9.339 -0.156 RESID 49 (Y): N 116.200 116.200 117.335 -1.135 RESID 49 (Y): HA 5.380 5.380 5.109 0.271 RESID 49 (Y): CA 55.110 55.110 56.803 -1.693 RESID 49 (Y): CB 40.750 40.750 39.824 0.926 RESID 49 (Y): H 8.199 8.199 8.537 -0.338 RESID 50 (T): N 112.200 112.200 111.987 0.213 RESID 50 (T): HA 5.120 5.120 4.108 1.012 RESID 50 (T): CA 59.770 59.770 61.523 -1.753 RESID 50 (T): CB 69.460 69.460 69.946 -0.486 RESID 50 (T): H 9.436 9.436 8.599 0.837 RESID 51 (L): N 121.300 121.300 120.574 0.726 RESID 51 (L): HA 4.230 4.230 4.260 -0.030 RESID 51 (L): CA 56.790 56.790 55.735 1.055 RESID 51 (L): CB 40.000 40.000 42.033 -2.034 RESID 51 (L): H 8.313 8.313 8.259 0.054 RESID 52 (R): N 116.600 116.600 119.219 -2.619 RESID 52 (R): HA 4.250 4.250 4.062 0.188 RESID 52 (R): CA 57.350 57.350 57.963 -0.613 RESID 52 (R): CB 30.510 30.510 30.525 -0.015 RESID 52 (R): H 8.053 8.053 7.506 0.547 RESID 53 (K): N 122.600 122.600 115.698 6.902 RESID 53 (K): HA 4.620 4.620 4.525 0.095 RESID 53 (K): CA 54.620 54.620 54.938 -0.318 RESID 53 (K): CB 32.310 32.310 32.983 -0.673 RESID 53 (K): H 7.655 7.655 7.688 -0.033 RESID 54 (K): N 124.900 124.900 124.803 0.097 RESID 54 (K): HA 4.090 4.090 4.403 -0.313 RESID 54 (K): CA 58.470 58.470 58.209 0.261 RESID 54 (K): CB 32.130 32.130 32.716 -0.586 RESID 54 (K): H 8.499 8.499 8.785 -0.286 RESID 55 (S): N 110.100 110.100 113.282 -3.182 RESID 55 (S): HA 4.140 4.140 4.269 -0.129 RESID 55 (S): CA 58.470 58.470 60.132 -1.662 RESID 55 (S): CB 63.310 63.310 63.135 0.175 RESID 55 (S): H 7.862 7.862 8.071 -0.209 RESID 56 (K): N 124.000 124.000 122.651 1.349 RESID 56 (K): HA 4.700 4.700 4.503 0.197 RESID 56 (K): CA 54.810 54.810 55.604 -0.794 RESID 56 (K): CB 33.250 33.250 34.144 -0.894 RESID 56 (K): H 7.481 7.481 7.563 -0.082 RESID 57 (K): N 125.700 125.700 120.708 4.992 RESID 57 (K): HA 5.330 5.330 4.626 0.704 RESID 57 (K): CA 54.620 54.620 54.839 -0.219 RESID 57 (K): CB 34.240 34.240 36.524 -2.284 RESID 57 (K): H 8.475 8.475 8.370 0.105 RESID 58 (G): N 109.400 109.400 107.022 2.378 RESID 58 (G): CA 45.620 45.620 45.322 0.298 RESID 58 (G): H 9.073 9.073 8.660 0.413 RESID 59 (I): N 113.900 113.900 117.472 -3.572 RESID 59 (I): HA 6.000 6.000 5.336 0.664 RESID 59 (I): CA 59.590 59.590 58.687 0.903 RESID 59 (I): CB 41.140 41.140 41.628 -0.488 RESID 59 (I): H 8.628 8.628 8.367 0.261 RESID 60 (F): N 116.900 116.900 114.462 2.438 RESID 60 (F): HA 5.120 5.120 5.119 0.001 RESID 60 (F): CA 54.060 54.060 55.155 -1.095 RESID 60 (F): CB 37.190 37.190 40.394 -3.204 RESID 60 (F): H 8.724 8.724 8.577 0.147 RESID 61 (P): HA 3.480 3.480 3.911 -0.431 RESID 61 (P): CA 62.200 62.200 62.116 0.084 RESID 61 (P): CB 31.190 31.190 31.376 -0.186 RESID 62 (A): N 124.600 124.600 127.146 -2.546 RESID 62 (A): HA 3.720 3.720 4.386 -0.666 RESID 62 (A): CA 54.370 54.370 54.835 -0.465 RESID 62 (A): CB 17.650 17.650 18.119 -0.469 RESID 62 (A): H 7.898 7.898 8.130 -0.232 RESID 63 (S): N 109.700 109.700 110.976 -1.276 RESID 63 (S): HA 4.200 4.200 4.053 0.147 RESID 63 (S): CA 59.400 59.400 60.800 -1.400 RESID 63 (S): CB 62.380 62.380 62.906 -0.526 RESID 63 (S): H 8.030 8.030 7.335 0.695 RESID 64 (Y): N 120.300 120.300 117.022 3.278 RESID 64 (Y): HA 4.260 4.260 4.401 -0.141 RESID 64 (Y): CA 57.720 57.720 59.000 -1.280 RESID 64 (Y): CB 37.560 37.560 38.669 -1.109 RESID 64 (Y): H 7.124 7.124 7.048 0.076 RESID 65 (I): N 118.000 118.000 117.056 0.944 RESID 65 (I): HA 4.830 4.830 4.633 0.197 RESID 65 (I): CA 56.980 56.980 60.216 -3.236 RESID 65 (I): CB 39.630 39.630 38.499 1.131 RESID 65 (I): H 7.671 7.671 7.253 0.418 RESID 66 (H): N 124.500 124.500 121.764 2.736 RESID 66 (H): HA 5.130 5.130 4.815 0.315 RESID 66 (H): CA 53.060 53.060 54.711 -1.651 RESID 66 (H): CB 30.510 30.510 33.519 -3.009 RESID 66 (H): H 9.159 9.159 8.921 0.238 RESID 67 (L): N 127.400 127.400 124.536 2.864 RESID 67 (L): HA 4.560 4.560 4.658 -0.098 RESID 67 (L): CA 55.300 55.300 55.779 -0.479 RESID 67 (L): CB 42.060 42.060 42.167 -0.107 RESID 67 (L): H 8.979 8.979 8.785 0.194 RESID 68 (K): N 121.900 121.900 123.292 -1.392 RESID 68 (K): HA 4.490 4.490 4.486 0.004 RESID 68 (K): CA 55.110 55.110 55.903 -0.793 RESID 68 (K): CB 34.610 34.610 33.544 1.066 RESID 68 (K): H 8.499 8.499 8.584 -0.085 RESID 69 (E): N 122.100 122.100 121.252 0.848 RESID 69 (E): HA 4.290 4.290 4.237 0.053 RESID 69 (E): CA 56.610 56.610 56.606 0.004 RESID 69 (E): CB 30.330 30.330 29.683 0.647 RESID 69 (E): H 8.569 8.569 7.931 0.638 RESID 70 (A): N 123.300 123.300 127.224 -3.924 RESID 70 (A): HA 4.210 4.210 4.089 0.121 RESID 70 (A): CA 51.810 51.810 52.758 -0.948 RESID 70 (A): CB 19.700 19.700 17.929 1.771 RESID 70 (A): H 8.181 8.181 8.421 -0.240 RESID 71 (I): N 120.000 120.000 116.731 3.269 RESID 71 (I): HA 4.070 4.070 4.028 0.042 RESID 71 (I): CA 60.330 60.330 61.236 -0.906 RESID 71 (I): CB 38.690 38.690 38.491 0.199 RESID 71 (I): H 7.789 7.789 7.889 -0.100 RESID 72 (V): N 124.400 124.400 124.223 0.177 RESID 72 (V): HA 4.070 4.070 3.916 0.154 RESID 72 (V): CA 61.640 61.640 63.217 -1.577 RESID 72 (V): CB 32.690 32.690 32.045 0.644 RESID 72 (V): H 8.089 8.089 8.119 -0.030 RESID 73 (E): N 125.940 125.940 120.859 5.081 RESID 73 (E): HA 4.300 4.300 4.186 0.114 RESID 73 (E): CA 56.610 56.610 56.880 -0.270 RESID 73 (E): CB 30.710 30.710 30.064 0.646 RESID 73 (E): H 8.464 8.464 8.388 0.076 N HA C CA CB H RESID 14 (G): -1.652 ----- ----- 1.589 ----- -0.035 RESID 15 (V): -3.669 0.499 ----- -1.819 -0.767 0.654 RESID 16 (A): 1.158 0.297 ----- 0.769 -0.925 0.031 RESID 17 (F): -1.232 0.063 ----- -0.878 -0.963 0.494 RESID 18 (Y): -1.330 -0.010 ----- -2.233 1.730 -0.362 RESID 19 (N): -4.313 -0.140 ----- -0.540 -0.428 -0.507 RESID 20 (Y): 0.051 0.023 ----- -0.136 -0.713 0.564 RESID 21 (D): 7.824 -0.085 ----- 0.307 -2.648 0.082 RESID 22 (A): 0.499 -0.244 ----- -0.138 1.020 -0.244 RESID 23 (R): 0.645 0.231 ----- -1.984 -0.083 0.190 RESID 24 (G): 0.835 ----- ----- -0.059 ----- -0.292 RESID 25 (A): 1.042 -0.199 ----- 0.404 -0.362 0.173 RESID 26 (D): -4.188 -0.035 ----- -0.108 0.110 0.457 RESID 27 (E): 0.657 0.266 ----- 0.386 0.524 -0.065 RESID 28 (L): 0.701 0.005 ----- -1.147 -0.916 0.627 RESID 29 (S): -3.888 0.007 ----- -0.301 -0.231 -0.588 RESID 30 (L): 1.264 0.154 ----- -2.707 0.476 1.164 RESID 31 (Q): 2.294 0.323 ----- -1.644 -1.218 0.783 RESID 32 (I): 0.081 -0.904 ----- 2.218 0.553 -0.502 RESID 33 (G): 1.223 ----- ----- -0.480 ----- -0.167 RESID 34 (D): 1.076 -0.324 ----- 2.635 -1.073 1.029 RESID 35 (T): 2.696 -0.059 ----- 0.245 -1.379 0.031 RESID 36 (V): 1.528 0.321 ----- -1.752 -0.710 0.066 RESID 37 (H): 2.965 -0.104 ----- -2.205 -1.821 0.080 RESID 38 (I): 0.998 -0.401 ----- 0.703 0.476 0.376 RESID 39 (L): 0.303 -0.456 ----- 0.321 -0.478 0.928 RESID 40 (E): -1.654 3.253 ----- ----- ----- ----- RESID 41 (T): 3.247 -0.516 ----- 0.086 -0.290 -0.235 RESID 43 (E): 1.893 -0.042 ----- 1.796 -2.703 -0.303 RESID 44 (G): ----- ----- ----- 0.391 ----- ----- RESID 45 (W): 3.672 0.047 ----- ----- ----- 1.204 RESID 46 (Y): ----- 1.088 ----- -2.976 0.052 ----- RESID 47 (R): -5.009 0.174 ----- -0.804 -0.397 -0.674 RESID 48 (G): -1.064 ----- ----- -0.173 ----- -0.156 RESID 49 (Y): -1.135 0.271 ----- -1.693 0.926 -0.338 RESID 50 (T): 0.213 1.012 ----- -1.753 -0.486 0.837 RESID 51 (L): 0.726 -0.030 ----- 1.055 -2.034 0.054 RESID 52 (R): -2.619 0.188 ----- -0.613 -0.015 0.547 RESID 53 (K): 6.902 0.095 ----- -0.318 -0.673 -0.033 RESID 54 (K): 0.097 -0.313 ----- 0.261 -0.586 -0.286 RESID 55 (S): -3.182 -0.129 ----- -1.662 0.175 -0.209 RESID 56 (K): 1.349 0.197 ----- -0.794 -0.894 -0.082 RESID 57 (K): 4.992 0.704 ----- -0.219 -2.284 0.105 RESID 58 (G): 2.378 ----- ----- 0.298 ----- 0.413 RESID 59 (I): -3.572 0.664 ----- 0.903 -0.488 0.261 RESID 60 (F): 2.438 0.001 ----- -1.095 -3.204 0.147 RESID 61 (P): ----- -0.431 ----- 0.084 -0.186 ----- RESID 62 (A): -2.546 -0.666 ----- -0.465 -0.469 -0.232 RESID 63 (S): -1.276 0.147 ----- -1.400 -0.526 0.695 RESID 64 (Y): 3.278 -0.141 ----- -1.280 -1.109 0.076 RESID 65 (I): 0.944 0.197 ----- -3.236 1.131 0.418 RESID 66 (H): 2.736 0.315 ----- -1.651 -3.009 0.238 RESID 67 (L): 2.864 -0.098 ----- -0.479 -0.107 0.194 RESID 68 (K): -1.392 0.004 ----- -0.793 1.066 -0.085 RESID 69 (E): 0.848 0.053 ----- 0.004 0.647 0.638 RESID 70 (A): -3.924 0.121 ----- -0.948 1.771 -0.240 RESID 71 (I): 3.269 0.042 ----- -0.906 0.199 -0.100 RESID 72 (V): 0.177 0.154 ----- -1.577 0.644 -0.030 RESID 73 (E): 5.081 0.114 ----- -0.270 0.646 0.076 DATA CS_STAT_INFO N RMS: 2.771 ppm Count: 56 Average Difference: -0.487 +/- 2.752 ppm DATA CS_STAT_INFO HA RMS: 0.582 ppm Count: 54 Average Difference: -0.124 +/- 0.574 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.308 ppm Count: 58 Average Difference: 0.521 +/- 1.211 ppm DATA CS_STAT_INFO CB RMS: 1.183 ppm Count: 52 Average Difference: 0.415 +/- 1.118 ppm DATA CS_STAT_INFO HN RMS: 0.463 ppm Count: 55 Average Difference: -0.143 +/- 0.444 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 13 (Y): HA 5.560 5.560 4.693 0.867 RESID 13 (Y): CA 55.860 55.860 55.948 -0.088 RESID 13 (Y): CB 42.440 42.440 41.546 0.894 RESID 14 (G): N 105.400 105.400 105.820 -0.420 RESID 14 (G): CA 45.240 45.240 44.327 0.913 RESID 14 (G): H 8.406 8.406 8.508 -0.102 RESID 15 (V): N 118.900 118.900 122.150 -3.250 RESID 15 (V): HA 5.330 5.330 4.779 0.551 RESID 15 (V): CA 59.210 59.210 60.590 -1.380 RESID 15 (V): CB 35.740 35.740 34.743 0.997 RESID 15 (V): H 8.854 8.854 8.486 0.368 RESID 16 (A): N 129.400 129.400 128.241 1.159 RESID 16 (A): HA 5.000 5.000 4.448 0.552 RESID 16 (A): CA 52.000 52.000 51.832 0.168 RESID 16 (A): CB 19.330 19.330 19.902 -0.572 RESID 16 (A): H 9.112 9.112 8.999 0.113 RESID 17 (F): N 123.900 123.900 124.208 -0.308 RESID 17 (F): HA 4.740 4.740 4.636 0.104 RESID 17 (F): CA 56.230 56.230 57.062 -0.832 RESID 17 (F): CB 40.000 40.000 41.236 -1.236 RESID 17 (F): H 8.785 8.785 8.528 0.257 RESID 18 (Y): N 118.100 118.100 118.979 -0.879 RESID 18 (Y): HA 4.490 4.490 4.458 0.032 RESID 18 (Y): CA 55.300 55.300 57.574 -2.273 RESID 18 (Y): CB 42.810 42.810 40.514 2.296 RESID 18 (Y): H 7.288 7.288 7.675 -0.387 RESID 19 (N): N 116.800 116.800 121.300 -4.500 RESID 19 (N): HA 4.710 4.710 4.956 -0.246 RESID 19 (N): CA 52.940 52.940 53.918 -0.978 RESID 19 (N): CB 39.060 39.060 39.650 -0.590 RESID 19 (N): H 8.122 8.122 8.540 -0.418 RESID 20 (Y): N 122.000 122.000 126.224 -4.224 RESID 20 (Y): HA 4.710 4.710 4.828 -0.118 RESID 20 (Y): CA 57.720 57.720 57.530 0.190 RESID 20 (Y): CB 42.250 42.250 42.895 -0.645 RESID 20 (Y): H 8.994 8.994 8.998 -0.004 RESID 21 (D): N 128.500 128.500 122.003 6.497 RESID 21 (D): HA 4.790 4.790 4.883 -0.093 RESID 21 (D): CA 52.370 52.370 52.594 -0.224 RESID 21 (D): CB 41.130 41.130 44.046 -2.916 RESID 21 (D): H 7.839 7.839 7.613 0.226 RESID 22 (A): N 125.200 125.200 123.630 1.570 RESID 22 (A): HA 4.050 4.050 4.439 -0.389 RESID 22 (A): CA 52.940 52.940 53.111 -0.171 RESID 22 (A): CB 20.450 20.450 18.908 1.542 RESID 22 (A): H 8.107 8.107 8.268 -0.161 RESID 23 (R): N 122.200 122.200 124.231 -2.031 RESID 23 (R): HA 4.350 4.350 4.416 -0.066 RESID 23 (R): CA 55.490 55.490 55.967 -0.477 RESID 23 (R): CB 30.700 30.700 30.707 -0.007 RESID 23 (R): H 8.889 8.889 8.841 0.048 RESID 24 (G): N 105.200 105.200 107.104 -1.904 RESID 24 (G): CA 44.500 44.500 44.628 -0.128 RESID 24 (G): H 7.267 7.267 7.560 -0.293 RESID 25 (A): N 122.200 122.200 121.474 0.726 RESID 25 (A): HA 4.160 4.160 4.362 -0.202 RESID 25 (A): CA 54.440 54.440 53.697 0.743 RESID 25 (A): CB 18.770 18.770 19.151 -0.381 RESID 25 (A): H 8.621 8.621 8.464 0.157 RESID 26 (D): N 114.700 114.700 119.389 -4.689 RESID 26 (D): HA 4.700 4.700 4.722 -0.022 RESID 26 (D): CA 53.870 53.870 53.789 0.081 RESID 26 (D): CB 40.390 40.390 40.094 0.296 RESID 26 (D): H 8.949 8.949 8.533 0.416 RESID 27 (E): N 118.800 118.800 119.033 -0.233 RESID 27 (E): HA 5.220 5.220 4.949 0.271 RESID 27 (E): CA 54.930 54.930 54.843 0.087 RESID 27 (E): CB 32.880 32.880 32.298 0.582 RESID 27 (E): H 7.542 7.542 7.642 -0.100 RESID 28 (L): N 121.400 121.400 120.552 0.848 RESID 28 (L): HA 4.760 4.760 4.716 0.044 RESID 28 (L): CA 53.120 53.120 54.577 -1.457 RESID 28 (L): CB 44.500 44.500 45.240 -0.740 RESID 28 (L): H 8.897 8.897 8.239 0.658 RESID 29 (S): N 115.700 115.700 120.018 -4.318 RESID 29 (S): HA 5.030 5.030 4.542 0.488 RESID 29 (S): CA 58.470 58.470 59.937 -1.467 RESID 29 (S): CB 63.690 63.690 63.862 -0.172 RESID 29 (S): H 7.949 7.949 8.480 -0.531 RESID 30 (L): N 121.300 121.300 121.052 0.248 RESID 30 (L): HA 4.800 4.800 4.728 0.072 RESID 30 (L): CA 52.940 52.940 55.537 -2.597 RESID 30 (L): CB 46.370 46.370 46.063 0.307 RESID 30 (L): H 9.503 9.503 8.589 0.914 RESID 31 (Q): N 123.100 123.100 121.088 2.012 RESID 31 (Q): HA 5.070 5.070 4.717 0.353 RESID 31 (Q): CA 52.940 52.940 54.285 -1.345 RESID 31 (Q): CB 31.190 31.190 32.498 -1.308 RESID 31 (Q): H 9.152 9.152 8.540 0.612 RESID 32 (I): N 120.800 120.800 120.926 -0.126 RESID 32 (I): HA 3.030 3.030 3.668 -0.638 RESID 32 (I): CA 64.250 64.250 62.441 1.809 RESID 32 (I): CB 37.940 37.940 37.592 0.348 RESID 32 (I): H 8.019 8.019 8.419 -0.400 RESID 33 (G): N 115.700 115.700 114.296 1.404 RESID 33 (G): CA 44.500 44.500 44.837 -0.337 RESID 33 (G): H 8.777 8.777 8.703 0.074 RESID 34 (D): N 122.300 122.300 120.767 1.533 RESID 34 (D): HA 4.640 4.640 4.935 -0.295 RESID 34 (D): CA 55.860 55.860 53.815 2.045 RESID 34 (D): CB 41.310 41.310 42.498 -1.188 RESID 34 (D): H 8.690 8.690 7.599 1.091 RESID 35 (T): N 117.900 117.900 114.923 2.977 RESID 35 (T): HA 5.160 5.160 5.016 0.144 RESID 35 (T): CA 61.450 61.450 61.715 -0.265 RESID 35 (T): CB 69.090 69.090 70.436 -1.346 RESID 35 (T): H 8.389 8.389 8.392 -0.003 RESID 36 (V): N 118.200 118.200 116.566 1.634 RESID 36 (V): HA 5.100 5.100 4.757 0.343 RESID 36 (V): CA 57.910 57.910 59.549 -1.639 RESID 36 (V): CB 34.190 34.190 34.801 -0.611 RESID 36 (V): H 9.019 9.019 9.118 -0.099 RESID 37 (H): N 122.100 122.100 119.035 3.065 RESID 37 (H): HA 4.840 4.840 5.040 -0.200 RESID 37 (H): CA 52.560 52.560 54.736 -2.176 RESID 37 (H): CB 31.260 31.260 33.050 -1.790 RESID 37 (H): H 8.489 8.489 8.040 0.449 RESID 38 (I): N 126.400 126.400 125.364 1.036 RESID 38 (I): HA 3.780 3.780 4.099 -0.319 RESID 38 (I): CA 61.640 61.640 61.205 0.435 RESID 38 (I): CB 38.880 38.880 39.114 -0.234 RESID 38 (I): H 8.636 8.636 8.537 0.099 RESID 39 (L): N 126.000 126.000 122.814 3.186 RESID 39 (L): HA 4.400 4.400 4.737 -0.337 RESID 39 (L): CA 55.490 55.490 55.004 0.486 RESID 39 (L): CB 43.750 43.750 44.667 -0.917 RESID 39 (L): H 9.162 9.162 8.389 0.773 RESID 40 (E): N 115.100 115.100 117.812 -2.712 RESID 40 (E): HA 7.895 7.895 4.719 3.176 RESID 41 (T): N 116.400 116.400 111.279 5.121 RESID 41 (T): HA 4.270 4.270 4.917 -0.647 RESID 41 (T): CA 60.890 60.890 61.188 -0.298 RESID 41 (T): CB 69.650 69.650 71.083 -1.433 RESID 41 (T): H 8.162 8.162 8.413 -0.251 RESID 43 (E): N 123.300 123.300 120.929 2.371 RESID 43 (E): HA 4.270 4.270 4.297 -0.027 RESID 43 (E): CA 57.350 57.350 55.896 1.454 RESID 43 (E): CB 26.790 26.790 29.617 -2.827 RESID 43 (E): H 8.108 8.108 8.459 -0.351 RESID 44 (G): CA 45.440 45.440 45.114 0.327 RESID 45 (W): N 124.100 124.100 120.322 3.778 RESID 45 (W): HA 4.690 4.690 4.620 0.070 RESID 45 (W): H 8.590 8.590 6.761 1.829 RESID 46 (Y): HA 5.600 5.600 4.609 0.991 RESID 46 (Y): CA 54.060 54.060 56.602 -2.542 RESID 46 (Y): CB 42.060 42.060 39.440 2.620 RESID 47 (R): N 118.100 118.100 123.447 -5.347 RESID 47 (R): HA 5.070 5.070 4.759 0.311 RESID 47 (R): CA 54.060 54.060 54.297 -0.237 RESID 47 (R): CB 33.250 33.250 33.687 -0.437 RESID 47 (R): H 8.495 8.495 8.990 -0.495 RESID 48 (G): N 114.000 114.000 113.959 0.041 RESID 48 (G): CA 46.560 46.560 46.432 0.128 RESID 48 (G): H 9.183 9.183 9.055 0.128 RESID 49 (Y): N 116.200 116.200 117.231 -1.031 RESID 49 (Y): HA 5.380 5.380 5.116 0.264 RESID 49 (Y): CA 55.110 55.110 57.131 -2.021 RESID 49 (Y): CB 40.750 40.750 39.665 1.085 RESID 49 (Y): H 8.199 8.199 8.406 -0.207 RESID 50 (T): N 112.200 112.200 112.822 -0.622 RESID 50 (T): HA 5.120 5.120 4.085 1.035 RESID 50 (T): CA 59.770 59.770 62.048 -2.278 RESID 50 (T): CB 69.460 69.460 69.780 -0.320 RESID 50 (T): H 9.436 9.436 8.620 0.816 RESID 51 (L): N 121.300 121.300 119.875 1.425 RESID 51 (L): HA 4.230 4.230 4.332 -0.102 RESID 51 (L): CA 56.790 56.790 55.193 1.597 RESID 51 (L): CB 40.000 40.000 41.694 -1.694 RESID 51 (L): H 8.313 8.313 8.189 0.124 RESID 52 (R): N 116.600 116.600 118.334 -1.734 RESID 52 (R): HA 4.250 4.250 4.348 -0.098 RESID 52 (R): CA 57.350 57.350 56.507 0.843 RESID 52 (R): CB 30.510 30.510 31.321 -0.811 RESID 52 (R): H 8.053 8.053 8.374 -0.321 RESID 53 (K): N 122.600 122.600 119.136 3.464 RESID 53 (K): HA 4.620 4.620 4.521 0.099 RESID 53 (K): CA 54.620 54.620 55.390 -0.770 RESID 53 (K): CB 32.310 32.310 34.028 -1.718 RESID 53 (K): H 7.655 7.655 7.548 0.107 RESID 54 (K): N 124.900 124.900 124.136 0.764 RESID 54 (K): HA 4.090 4.090 4.231 -0.141 RESID 54 (K): CA 58.470 58.470 58.085 0.385 RESID 54 (K): CB 32.130 32.130 32.651 -0.521 RESID 54 (K): H 8.499 8.499 8.797 -0.298 RESID 55 (S): N 110.100 110.100 112.480 -2.380 RESID 55 (S): HA 4.140 4.140 4.314 -0.174 RESID 55 (S): CA 58.470 58.470 59.536 -1.066 RESID 55 (S): CB 63.310 63.310 63.247 0.063 RESID 55 (S): H 7.862 7.862 7.980 -0.118 RESID 56 (K): N 124.000 124.000 122.366 1.634 RESID 56 (K): HA 4.700 4.700 4.472 0.228 RESID 56 (K): CA 54.810 54.810 55.180 -0.370 RESID 56 (K): CB 33.250 33.250 32.596 0.654 RESID 56 (K): H 7.481 7.481 7.391 0.090 RESID 57 (K): N 125.700 125.700 123.606 2.094 RESID 57 (K): HA 5.330 5.330 4.715 0.615 RESID 57 (K): CA 54.620 54.620 55.619 -0.999 RESID 57 (K): CB 34.240 34.240 34.266 -0.025 RESID 57 (K): H 8.475 8.475 7.985 0.490 RESID 58 (G): N 109.400 109.400 108.697 0.703 RESID 58 (G): CA 45.620 45.620 45.214 0.406 RESID 58 (G): H 9.073 9.073 8.537 0.536 RESID 59 (I): N 113.900 113.900 119.649 -5.749 RESID 59 (I): HA 6.000 6.000 4.828 1.172 RESID 59 (I): CA 59.590 59.590 59.592 -0.002 RESID 59 (I): CB 41.140 41.140 42.519 -1.379 RESID 59 (I): H 8.628 8.628 8.353 0.275 RESID 60 (F): N 116.900 116.900 117.003 -0.103 RESID 60 (F): HA 5.120 5.120 5.052 0.068 RESID 60 (F): CA 54.060 54.060 55.018 -0.958 RESID 60 (F): CB 37.190 37.190 39.753 -2.563 RESID 60 (F): H 8.724 8.724 8.719 0.005 RESID 61 (P): HA 3.480 3.480 3.357 0.123 RESID 61 (P): CA 62.200 62.200 62.391 -0.191 RESID 61 (P): CB 31.190 31.190 31.018 0.172 RESID 62 (A): N 124.600 124.600 127.142 -2.542 RESID 62 (A): HA 3.720 3.720 4.126 -0.406 RESID 62 (A): CA 54.370 54.370 54.475 -0.105 RESID 62 (A): CB 17.650 17.650 18.121 -0.471 RESID 62 (A): H 7.898 7.898 8.175 -0.277 RESID 63 (S): N 109.700 109.700 112.041 -2.341 RESID 63 (S): HA 4.200 4.200 4.285 -0.085 RESID 63 (S): CA 59.400 59.400 60.355 -0.955 RESID 63 (S): CB 62.380 62.380 62.820 -0.440 RESID 63 (S): H 8.030 8.030 8.063 -0.033 RESID 64 (Y): N 120.300 120.300 119.617 0.683 RESID 64 (Y): HA 4.260 4.260 4.374 -0.114 RESID 64 (Y): CA 57.720 57.720 60.032 -2.312 RESID 64 (Y): CB 37.560 37.560 38.656 -1.096 RESID 64 (Y): H 7.124 7.124 7.395 -0.271 RESID 65 (I): N 118.000 118.000 116.367 1.633 RESID 65 (I): HA 4.830 4.830 4.845 -0.015 RESID 65 (I): CA 56.980 56.980 60.324 -3.344 RESID 65 (I): CB 39.630 39.630 39.495 0.135 RESID 65 (I): H 7.671 7.671 7.455 0.216 RESID 66 (H): N 124.500 124.500 126.313 -1.813 RESID 66 (H): HA 5.130 5.130 4.965 0.165 RESID 66 (H): CA 53.060 53.060 54.006 -0.946 RESID 66 (H): CB 30.510 30.510 33.634 -3.124 RESID 66 (H): H 9.159 9.159 8.718 0.441 RESID 67 (L): N 127.400 127.400 125.660 1.740 RESID 67 (L): HA 4.560 4.560 4.528 0.032 RESID 67 (L): CA 55.300 55.300 55.791 -0.491 RESID 67 (L): CB 42.060 42.060 41.877 0.183 RESID 67 (L): H 8.979 8.979 8.889 0.090 RESID 68 (K): N 121.900 121.900 122.006 -0.106 RESID 68 (K): HA 4.490 4.490 4.494 -0.004 RESID 68 (K): CA 55.110 55.110 55.910 -0.800 RESID 68 (K): CB 34.610 34.610 33.441 1.169 RESID 68 (K): H 8.499 8.499 8.819 -0.320 RESID 69 (E): N 122.100 122.100 116.894 5.206 RESID 69 (E): HA 4.290 4.290 3.924 0.366 RESID 69 (E): CA 56.610 56.610 57.716 -1.106 RESID 69 (E): CB 30.330 30.330 30.074 0.256 RESID 69 (E): H 8.569 8.569 8.266 0.303 RESID 70 (A): N 123.300 123.300 122.164 1.136 RESID 70 (A): HA 4.210 4.210 4.419 -0.209 RESID 70 (A): CA 51.810 51.810 52.134 -0.324 RESID 70 (A): CB 19.700 19.700 19.351 0.350 RESID 70 (A): H 8.181 8.181 8.122 0.059 RESID 71 (I): N 120.000 120.000 119.698 0.302 RESID 71 (I): HA 4.070 4.070 4.124 -0.054 RESID 71 (I): CA 60.330 60.330 61.391 -1.061 RESID 71 (I): CB 38.690 38.690 38.329 0.361 RESID 71 (I): H 7.789 7.789 8.122 -0.333 RESID 72 (V): N 124.400 124.400 119.981 4.419 RESID 72 (V): HA 4.070 4.070 4.284 -0.214 RESID 72 (V): CA 61.640 61.640 62.018 -0.378 RESID 72 (V): CB 32.690 32.690 31.973 0.717 RESID 72 (V): H 8.089 8.089 8.095 -0.006 RESID 73 (E): N 125.940 125.940 122.416 3.524 RESID 73 (E): HA 4.300 4.300 4.181 0.119 RESID 73 (E): CA 56.610 56.610 56.828 -0.218 RESID 73 (E): CB 30.710 30.710 30.141 0.569 RESID 73 (E): H 8.464 8.464 8.373 0.091 N HA C CA CB H RESID 14 (G): -0.420 ----- ----- 0.913 ----- -0.102 RESID 15 (V): -3.250 0.551 ----- -1.380 0.997 0.368 RESID 16 (A): 1.159 0.552 ----- 0.168 -0.572 0.113 RESID 17 (F): -0.308 0.104 ----- -0.832 -1.236 0.257 RESID 18 (Y): -0.879 0.032 ----- -2.273 2.296 -0.387 RESID 19 (N): -4.500 -0.246 ----- -0.978 -0.590 -0.418 RESID 20 (Y): -4.224 -0.118 ----- 0.190 -0.645 -0.004 RESID 21 (D): 6.497 -0.093 ----- -0.224 -2.916 0.226 RESID 22 (A): 1.570 -0.389 ----- -0.171 1.542 -0.161 RESID 23 (R): -2.031 -0.066 ----- -0.477 -0.007 0.048 RESID 24 (G): -1.904 ----- ----- -0.128 ----- -0.293 RESID 25 (A): 0.726 -0.202 ----- 0.743 -0.381 0.157 RESID 26 (D): -4.689 -0.022 ----- 0.081 0.296 0.416 RESID 27 (E): -0.233 0.271 ----- 0.087 0.582 -0.100 RESID 28 (L): 0.848 0.044 ----- -1.457 -0.740 0.658 RESID 29 (S): -4.318 0.488 ----- -1.467 -0.172 -0.531 RESID 30 (L): 0.248 0.072 ----- -2.597 0.307 0.914 RESID 31 (Q): 2.012 0.353 ----- -1.345 -1.308 0.612 RESID 32 (I): -0.126 -0.638 ----- 1.809 0.348 -0.400 RESID 33 (G): 1.404 ----- ----- -0.337 ----- 0.074 RESID 34 (D): 1.533 -0.295 ----- 2.045 -1.188 1.091 RESID 35 (T): 2.977 0.144 ----- -0.265 -1.346 -0.003 RESID 36 (V): 1.634 0.343 ----- -1.639 -0.611 -0.099 RESID 37 (H): 3.065 -0.200 ----- -2.176 -1.790 0.449 RESID 38 (I): 1.036 -0.319 ----- 0.435 -0.234 0.099 RESID 39 (L): 3.186 -0.337 ----- 0.486 -0.917 0.773 RESID 40 (E): -2.712 3.176 ----- ----- ----- ----- RESID 41 (T): 5.121 -0.647 ----- -0.298 -1.433 -0.251 RESID 43 (E): 2.371 -0.027 ----- 1.454 -2.827 -0.351 RESID 44 (G): ----- ----- ----- 0.327 ----- ----- RESID 45 (W): 3.778 0.070 ----- ----- ----- 1.829 RESID 46 (Y): ----- 0.991 ----- -2.542 2.620 ----- RESID 47 (R): -5.347 0.311 ----- -0.237 -0.437 -0.495 RESID 48 (G): 0.041 ----- ----- 0.128 ----- 0.128 RESID 49 (Y): -1.031 0.264 ----- -2.021 1.085 -0.207 RESID 50 (T): -0.622 1.035 ----- -2.278 -0.320 0.816 RESID 51 (L): 1.425 -0.102 ----- 1.597 -1.694 0.124 RESID 52 (R): -1.734 -0.098 ----- 0.843 -0.811 -0.321 RESID 53 (K): 3.464 0.099 ----- -0.770 -1.718 0.107 RESID 54 (K): 0.764 -0.141 ----- 0.385 -0.521 -0.298 RESID 55 (S): -2.380 -0.174 ----- -1.066 0.063 -0.118 RESID 56 (K): 1.634 0.228 ----- -0.370 0.654 0.090 RESID 57 (K): 2.094 0.615 ----- -0.999 -0.025 0.490 RESID 58 (G): 0.703 ----- ----- 0.406 ----- 0.536 RESID 59 (I): -5.749 1.172 ----- -0.002 -1.379 0.275 RESID 60 (F): -0.103 0.068 ----- -0.958 -2.563 0.005 RESID 61 (P): ----- 0.123 ----- -0.191 0.172 ----- RESID 62 (A): -2.542 -0.406 ----- -0.105 -0.471 -0.277 RESID 63 (S): -2.341 -0.085 ----- -0.955 -0.440 -0.033 RESID 64 (Y): 0.683 -0.114 ----- -2.312 -1.096 -0.271 RESID 65 (I): 1.633 -0.015 ----- -3.344 0.135 0.216 RESID 66 (H): -1.813 0.165 ----- -0.946 -3.124 0.441 RESID 67 (L): 1.740 0.032 ----- -0.491 0.183 0.090 RESID 68 (K): -0.106 -0.004 ----- -0.800 1.169 -0.320 RESID 69 (E): 5.206 0.366 ----- -1.106 0.256 0.303 RESID 70 (A): 1.136 -0.209 ----- -0.324 0.350 0.059 RESID 71 (I): 0.302 -0.054 ----- -1.061 0.361 -0.333 RESID 72 (V): 4.419 -0.214 ----- -0.378 0.717 -0.006 RESID 73 (E): 3.524 0.119 ----- -0.218 0.569 0.091 DATA CS_STAT_INFO N RMS: 2.723 ppm Count: 56 Average Difference: -0.260 +/- 2.735 ppm DATA CS_STAT_INFO HA RMS: 0.579 ppm Count: 54 Average Difference: -0.138 +/- 0.567 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.219 ppm Count: 58 Average Difference: 0.509 +/- 1.118 ppm DATA CS_STAT_INFO CB RMS: 1.235 ppm Count: 52 Average Difference: 0.344 +/- 1.198 ppm DATA CS_STAT_INFO HN RMS: 0.449 ppm Count: 55 Average Difference: -0.110 +/- 0.439 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 13 (Y): HA 5.560 5.560 4.688 0.872 RESID 13 (Y): CA 55.860 55.860 55.978 -0.118 RESID 13 (Y): CB 42.440 42.440 41.178 1.262 RESID 14 (G): N 105.400 105.400 107.137 -1.737 RESID 14 (G): CA 45.240 45.240 43.624 1.616 RESID 14 (G): H 8.406 8.406 8.626 -0.220 RESID 15 (V): N 118.900 118.900 122.536 -3.636 RESID 15 (V): HA 5.330 5.330 4.923 0.407 RESID 15 (V): CA 59.210 59.210 59.900 -0.690 RESID 15 (V): CB 35.740 35.740 35.164 0.576 RESID 15 (V): H 8.854 8.854 8.384 0.470 RESID 16 (A): N 129.400 129.400 129.184 0.216 RESID 16 (A): HA 5.000 5.000 4.892 0.108 RESID 16 (A): CA 52.000 52.000 51.583 0.417 RESID 16 (A): CB 19.330 19.330 19.846 -0.516 RESID 16 (A): H 9.112 9.112 9.162 -0.049 RESID 17 (F): N 123.900 123.900 125.977 -2.077 RESID 17 (F): HA 4.740 4.740 4.776 -0.036 RESID 17 (F): CA 56.230 56.230 57.429 -1.199 RESID 17 (F): CB 40.000 40.000 40.136 -0.136 RESID 17 (F): H 8.785 8.785 9.255 -0.470 RESID 18 (Y): N 118.100 118.100 118.200 -0.100 RESID 18 (Y): HA 4.490 4.490 4.433 0.057 RESID 18 (Y): CA 55.300 55.300 57.259 -1.959 RESID 18 (Y): CB 42.810 42.810 41.233 1.577 RESID 18 (Y): H 7.288 7.288 7.529 -0.241 RESID 19 (N): N 116.800 116.800 121.717 -4.917 RESID 19 (N): HA 4.710 4.710 4.994 -0.284 RESID 19 (N): CA 52.940 52.940 53.600 -0.660 RESID 19 (N): CB 39.060 39.060 39.627 -0.566 RESID 19 (N): H 8.122 8.122 8.383 -0.261 RESID 20 (Y): N 122.000 122.000 122.820 -0.820 RESID 20 (Y): HA 4.710 4.710 4.777 -0.067 RESID 20 (Y): CA 57.720 57.720 58.066 -0.346 RESID 20 (Y): CB 42.250 42.250 42.652 -0.402 RESID 20 (Y): H 8.994 8.994 8.941 0.053 RESID 21 (D): N 128.500 128.500 121.944 6.556 RESID 21 (D): HA 4.790 4.790 4.779 0.011 RESID 21 (D): CA 52.370 52.370 51.536 0.834 RESID 21 (D): CB 41.130 41.130 43.707 -2.577 RESID 21 (D): H 7.839 7.839 7.585 0.254 RESID 22 (A): N 125.200 125.200 123.633 1.567 RESID 22 (A): HA 4.050 4.050 4.205 -0.155 RESID 22 (A): CA 52.940 52.940 53.262 -0.322 RESID 22 (A): CB 20.450 20.450 19.445 1.004 RESID 22 (A): H 8.107 8.107 8.211 -0.104 RESID 23 (R): N 122.200 122.200 122.708 -0.508 RESID 23 (R): HA 4.350 4.350 4.165 0.185 RESID 23 (R): CA 55.490 55.490 57.309 -1.819 RESID 23 (R): CB 30.700 30.700 30.602 0.097 RESID 23 (R): H 8.889 8.889 8.428 0.461 RESID 24 (G): N 105.200 105.200 106.302 -1.102 RESID 24 (G): CA 44.500 44.500 43.975 0.525 RESID 24 (G): H 7.267 7.267 7.655 -0.388 RESID 25 (A): N 122.200 122.200 121.305 0.895 RESID 25 (A): HA 4.160 4.160 4.224 -0.064 RESID 25 (A): CA 54.440 54.440 53.862 0.578 RESID 25 (A): CB 18.770 18.770 19.094 -0.324 RESID 25 (A): H 8.621 8.621 8.301 0.320 RESID 26 (D): N 114.700 114.700 119.510 -4.810 RESID 26 (D): HA 4.700 4.700 4.671 0.029 RESID 26 (D): CA 53.870 53.870 53.748 0.122 RESID 26 (D): CB 40.390 40.390 40.597 -0.207 RESID 26 (D): H 8.949 8.949 8.460 0.489 RESID 27 (E): N 118.800 118.800 118.921 -0.121 RESID 27 (E): HA 5.220 5.220 4.598 0.622 RESID 27 (E): CA 54.930 54.930 54.659 0.271 RESID 27 (E): CB 32.880 32.880 32.511 0.369 RESID 27 (E): H 7.542 7.542 7.564 -0.022 RESID 28 (L): N 121.400 121.400 120.305 1.095 RESID 28 (L): HA 4.760 4.760 4.707 0.053 RESID 28 (L): CA 53.120 53.120 54.330 -1.210 RESID 28 (L): CB 44.500 44.500 45.384 -0.884 RESID 28 (L): H 8.897 8.897 8.169 0.728 RESID 29 (S): N 115.700 115.700 119.058 -3.358 RESID 29 (S): HA 5.030 5.030 4.783 0.247 RESID 29 (S): CA 58.470 58.470 58.604 -0.134 RESID 29 (S): CB 63.690 63.690 63.862 -0.172 RESID 29 (S): H 7.949 7.949 8.471 -0.522 RESID 30 (L): N 121.300 121.300 121.428 -0.128 RESID 30 (L): HA 4.800 4.800 4.704 0.096 RESID 30 (L): CA 52.940 52.940 55.643 -2.703 RESID 30 (L): CB 46.370 46.370 46.027 0.343 RESID 30 (L): H 9.503 9.503 8.773 0.730 RESID 31 (Q): N 123.100 123.100 120.936 2.164 RESID 31 (Q): HA 5.070 5.070 4.709 0.361 RESID 31 (Q): CA 52.940 52.940 54.019 -1.079 RESID 31 (Q): CB 31.190 31.190 32.892 -1.702 RESID 31 (Q): H 9.152 9.152 8.414 0.738 RESID 32 (I): N 120.800 120.800 120.879 -0.079 RESID 32 (I): HA 3.030 3.030 3.919 -0.889 RESID 32 (I): CA 64.250 64.250 62.261 1.990 RESID 32 (I): CB 37.940 37.940 37.542 0.398 RESID 32 (I): H 8.019 8.019 8.169 -0.150 RESID 33 (G): N 115.700 115.700 114.135 1.565 RESID 33 (G): CA 44.500 44.500 44.801 -0.301 RESID 33 (G): H 8.777 8.777 8.867 -0.090 RESID 34 (D): N 122.300 122.300 121.715 0.585 RESID 34 (D): HA 4.640 4.640 4.920 -0.280 RESID 34 (D): CA 55.860 55.860 53.582 2.278 RESID 34 (D): CB 41.310 41.310 42.665 -1.355 RESID 34 (D): H 8.690 8.690 7.717 0.973 RESID 35 (T): N 117.900 117.900 114.531 3.369 RESID 35 (T): HA 5.160 5.160 5.350 -0.190 RESID 35 (T): CA 61.450 61.450 61.073 0.377 RESID 35 (T): CB 69.090 69.090 71.215 -2.125 RESID 35 (T): H 8.389 8.389 8.257 0.132 RESID 36 (V): N 118.200 118.200 118.026 0.174 RESID 36 (V): HA 5.100 5.100 4.368 0.732 RESID 36 (V): CA 57.910 57.910 60.670 -2.760 RESID 36 (V): CB 34.190 34.190 35.136 -0.946 RESID 36 (V): H 9.019 9.019 9.024 -0.005 RESID 37 (H): N 122.100 122.100 119.043 3.057 RESID 37 (H): HA 4.840 4.840 4.921 -0.081 RESID 37 (H): CA 52.560 52.560 53.703 -1.143 RESID 37 (H): CB 31.260 31.260 33.549 -2.289 RESID 37 (H): H 8.489 8.489 8.686 -0.197 RESID 38 (I): N 126.400 126.400 125.279 1.121 RESID 38 (I): HA 3.780 3.780 4.510 -0.730 RESID 38 (I): CA 61.640 61.640 60.519 1.121 RESID 38 (I): CB 38.880 38.880 38.777 0.103 RESID 38 (I): H 8.636 8.636 8.746 -0.110 RESID 39 (L): N 126.000 126.000 124.411 1.589 RESID 39 (L): HA 4.400 4.400 4.695 -0.295 RESID 39 (L): CA 55.490 55.490 54.567 0.923 RESID 39 (L): CB 43.750 43.750 42.702 1.048 RESID 39 (L): H 9.162 9.162 8.725 0.437 RESID 40 (E): N 115.100 115.100 117.678 -2.578 RESID 40 (E): HA 7.895 7.895 4.628 3.267 RESID 41 (T): N 116.400 116.400 110.826 5.574 RESID 41 (T): HA 4.270 4.270 4.810 -0.540 RESID 41 (T): CA 60.890 60.890 60.346 0.544 RESID 41 (T): CB 69.650 69.650 71.564 -1.914 RESID 41 (T): H 8.162 8.162 8.327 -0.165 RESID 43 (E): N 123.300 123.300 121.177 2.123 RESID 43 (E): HA 4.270 4.270 4.421 -0.151 RESID 43 (E): CA 57.350 57.350 55.826 1.524 RESID 43 (E): CB 26.790 26.790 29.913 -3.123 RESID 43 (E): H 8.108 8.108 8.465 -0.357 RESID 44 (G): CA 45.440 45.440 45.289 0.151 RESID 45 (W): N 124.100 124.100 119.493 4.607 RESID 45 (W): HA 4.690 4.690 4.622 0.068 RESID 45 (W): H 8.590 8.590 7.363 1.227 RESID 46 (Y): HA 5.600 5.600 4.646 0.954 RESID 46 (Y): CA 54.060 54.060 57.129 -3.069 RESID 46 (Y): CB 42.060 42.060 41.388 0.672 RESID 47 (R): N 118.100 118.100 122.196 -4.096 RESID 47 (R): HA 5.070 5.070 4.932 0.138 RESID 47 (R): CA 54.060 54.060 53.892 0.168 RESID 47 (R): CB 33.250 33.250 34.844 -1.594 RESID 47 (R): H 8.495 8.495 9.026 -0.531 RESID 48 (G): N 114.000 114.000 111.600 2.400 RESID 48 (G): CA 46.560 46.560 46.008 0.552 RESID 48 (G): H 9.183 9.183 8.734 0.449 RESID 49 (Y): N 116.200 116.200 115.746 0.454 RESID 49 (Y): HA 5.380 5.380 5.175 0.205 RESID 49 (Y): CA 55.110 55.110 56.778 -1.668 RESID 49 (Y): CB 40.750 40.750 39.723 1.027 RESID 49 (Y): H 8.199 8.199 8.379 -0.180 RESID 50 (T): N 112.200 112.200 111.476 0.724 RESID 50 (T): HA 5.120 5.120 4.295 0.825 RESID 50 (T): CA 59.770 59.770 60.663 -0.893 RESID 50 (T): CB 69.460 69.460 69.652 -0.192 RESID 50 (T): H 9.436 9.436 8.379 1.057 RESID 51 (L): N 121.300 121.300 120.202 1.098 RESID 51 (L): HA 4.230 4.230 4.414 -0.184 RESID 51 (L): CA 56.790 56.790 53.854 2.936 RESID 51 (L): CB 40.000 40.000 41.607 -1.607 RESID 51 (L): H 8.313 8.313 8.381 -0.068 RESID 52 (R): N 116.600 116.600 118.744 -2.144 RESID 52 (R): HA 4.250 4.250 4.249 0.001 RESID 52 (R): CA 57.350 57.350 57.308 0.042 RESID 52 (R): CB 30.510 30.510 31.425 -0.915 RESID 52 (R): H 8.053 8.053 8.402 -0.349 RESID 53 (K): N 122.600 122.600 117.044 5.556 RESID 53 (K): HA 4.620 4.620 4.469 0.151 RESID 53 (K): CA 54.620 54.620 55.178 -0.559 RESID 53 (K): CB 32.310 32.310 34.770 -2.460 RESID 53 (K): H 7.655 7.655 7.625 0.030 RESID 54 (K): N 124.900 124.900 124.215 0.685 RESID 54 (K): HA 4.090 4.090 4.092 -0.002 RESID 54 (K): CA 58.470 58.470 58.745 -0.275 RESID 54 (K): CB 32.130 32.130 32.304 -0.174 RESID 54 (K): H 8.499 8.499 8.696 -0.197 RESID 55 (S): N 110.100 110.100 112.435 -2.335 RESID 55 (S): HA 4.140 4.140 4.264 -0.124 RESID 55 (S): CA 58.470 58.470 60.036 -1.566 RESID 55 (S): CB 63.310 63.310 63.015 0.295 RESID 55 (S): H 7.862 7.862 8.056 -0.194 RESID 56 (K): N 124.000 124.000 123.314 0.686 RESID 56 (K): HA 4.700 4.700 4.357 0.343 RESID 56 (K): CA 54.810 54.810 55.272 -0.461 RESID 56 (K): CB 33.250 33.250 31.389 1.861 RESID 56 (K): H 7.481 7.481 7.398 0.083 RESID 57 (K): N 125.700 125.700 122.839 2.861 RESID 57 (K): HA 5.330 5.330 4.889 0.441 RESID 57 (K): CA 54.620 54.620 55.154 -0.534 RESID 57 (K): CB 34.240 34.240 35.291 -1.051 RESID 57 (K): H 8.475 8.475 7.645 0.830 RESID 58 (G): N 109.400 109.400 109.328 0.072 RESID 58 (G): CA 45.620 45.620 45.650 -0.030 RESID 58 (G): H 9.073 9.073 8.597 0.476 RESID 59 (I): N 113.900 113.900 119.847 -5.947 RESID 59 (I): HA 6.000 6.000 5.049 0.951 RESID 59 (I): CA 59.590 59.590 59.857 -0.267 RESID 59 (I): CB 41.140 41.140 42.680 -1.540 RESID 59 (I): H 8.628 8.628 7.942 0.686 RESID 60 (F): N 116.900 116.900 116.917 -0.017 RESID 60 (F): HA 5.120 5.120 5.285 -0.165 RESID 60 (F): CA 54.060 54.060 55.385 -1.325 RESID 60 (F): CB 37.190 37.190 40.139 -2.949 RESID 60 (F): H 8.724 8.724 8.976 -0.252 RESID 61 (P): HA 3.480 3.480 4.095 -0.615 RESID 61 (P): CA 62.200 62.200 61.846 0.354 RESID 61 (P): CB 31.190 31.190 32.017 -0.827 RESID 62 (A): N 124.600 124.600 126.330 -1.730 RESID 62 (A): HA 3.720 3.720 4.254 -0.534 RESID 62 (A): CA 54.370 54.370 54.980 -0.610 RESID 62 (A): CB 17.650 17.650 18.353 -0.703 RESID 62 (A): H 7.898 7.898 8.062 -0.164 RESID 63 (S): N 109.700 109.700 113.492 -3.792 RESID 63 (S): HA 4.200 4.200 4.129 0.071 RESID 63 (S): CA 59.400 59.400 60.427 -1.027 RESID 63 (S): CB 62.380 62.380 62.926 -0.546 RESID 63 (S): H 8.030 8.030 7.975 0.055 RESID 64 (Y): N 120.300 120.300 117.556 2.744 RESID 64 (Y): HA 4.260 4.260 4.403 -0.143 RESID 64 (Y): CA 57.720 57.720 59.140 -1.420 RESID 64 (Y): CB 37.560 37.560 38.559 -1.000 RESID 64 (Y): H 7.124 7.124 8.095 -0.971 RESID 65 (I): N 118.000 118.000 115.878 2.122 RESID 65 (I): HA 4.830 4.830 5.028 -0.198 RESID 65 (I): CA 56.980 56.980 58.451 -1.471 RESID 65 (I): CB 39.630 39.630 40.798 -1.168 RESID 65 (I): H 7.671 7.671 7.603 0.068 RESID 66 (H): N 124.500 124.500 121.720 2.780 RESID 66 (H): HA 5.130 5.130 4.914 0.216 RESID 66 (H): CA 53.060 53.060 54.124 -1.064 RESID 66 (H): CB 30.510 30.510 33.740 -3.230 RESID 66 (H): H 9.159 9.159 8.781 0.378 RESID 67 (L): N 127.400 127.400 129.195 -1.795 RESID 67 (L): HA 4.560 4.560 4.797 -0.237 RESID 67 (L): CA 55.300 55.300 55.268 0.032 RESID 67 (L): CB 42.060 42.060 43.348 -1.288 RESID 67 (L): H 8.979 8.979 8.917 0.062 RESID 68 (K): N 121.900 121.900 124.956 -3.056 RESID 68 (K): HA 4.490 4.490 4.390 0.100 RESID 68 (K): CA 55.110 55.110 55.389 -0.279 RESID 68 (K): CB 34.610 34.610 32.612 1.998 RESID 68 (K): H 8.499 8.499 8.752 -0.253 RESID 69 (E): N 122.100 122.100 118.242 3.858 RESID 69 (E): HA 4.290 4.290 3.952 0.338 RESID 69 (E): CA 56.610 56.610 56.902 -0.292 RESID 69 (E): CB 30.330 30.330 28.874 1.456 RESID 69 (E): H 8.569 8.569 8.094 0.475 RESID 70 (A): N 123.300 123.300 121.987 1.313 RESID 70 (A): HA 4.210 4.210 4.191 0.019 RESID 70 (A): CA 51.810 51.810 52.134 -0.324 RESID 70 (A): CB 19.700 19.700 19.287 0.413 RESID 70 (A): H 8.181 8.181 8.246 -0.065 RESID 71 (I): N 120.000 120.000 120.068 -0.068 RESID 71 (I): HA 4.070 4.070 4.208 -0.138 RESID 71 (I): CA 60.330 60.330 61.197 -0.867 RESID 71 (I): CB 38.690 38.690 39.382 -0.692 RESID 71 (I): H 7.789 7.789 8.401 -0.612 RESID 72 (V): N 124.400 124.400 120.512 3.888 RESID 72 (V): HA 4.070 4.070 4.432 -0.362 RESID 72 (V): CA 61.640 61.640 61.510 0.130 RESID 72 (V): CB 32.690 32.690 33.398 -0.708 RESID 72 (V): H 8.089 8.089 7.974 0.115 RESID 73 (E): N 125.940 125.940 122.004 3.936 RESID 73 (E): HA 4.300 4.300 5.105 -0.805 RESID 73 (E): CA 56.610 56.610 55.344 1.266 RESID 73 (E): CB 30.710 30.710 32.724 -2.014 RESID 73 (E): H 8.464 8.464 8.959 -0.495 N HA C CA CB H RESID 14 (G): -1.737 ----- ----- 1.616 ----- -0.220 RESID 15 (V): -3.636 0.407 ----- -0.690 0.576 0.470 RESID 16 (A): 0.216 0.108 ----- 0.417 -0.516 -0.049 RESID 17 (F): -2.077 -0.036 ----- -1.199 -0.136 -0.470 RESID 18 (Y): -0.100 0.057 ----- -1.959 1.577 -0.241 RESID 19 (N): -4.917 -0.284 ----- -0.660 -0.566 -0.261 RESID 20 (Y): -0.820 -0.067 ----- -0.346 -0.402 0.053 RESID 21 (D): 6.556 0.011 ----- 0.834 -2.577 0.254 RESID 22 (A): 1.567 -0.155 ----- -0.322 1.004 -0.104 RESID 23 (R): -0.508 0.185 ----- -1.819 0.097 0.461 RESID 24 (G): -1.102 ----- ----- 0.525 ----- -0.388 RESID 25 (A): 0.895 -0.064 ----- 0.578 -0.324 0.320 RESID 26 (D): -4.810 0.029 ----- 0.122 -0.207 0.489 RESID 27 (E): -0.121 0.622 ----- 0.271 0.369 -0.022 RESID 28 (L): 1.095 0.053 ----- -1.210 -0.884 0.728 RESID 29 (S): -3.358 0.247 ----- -0.134 -0.172 -0.522 RESID 30 (L): -0.128 0.096 ----- -2.703 0.343 0.730 RESID 31 (Q): 2.164 0.361 ----- -1.079 -1.702 0.738 RESID 32 (I): -0.079 -0.889 ----- 1.990 0.398 -0.150 RESID 33 (G): 1.565 ----- ----- -0.301 ----- -0.090 RESID 34 (D): 0.585 -0.280 ----- 2.278 -1.355 0.973 RESID 35 (T): 3.369 -0.190 ----- 0.377 -2.125 0.132 RESID 36 (V): 0.174 0.732 ----- -2.760 -0.946 -0.005 RESID 37 (H): 3.057 -0.081 ----- -1.143 -2.289 -0.197 RESID 38 (I): 1.121 -0.730 ----- 1.121 0.103 -0.110 RESID 39 (L): 1.589 -0.295 ----- 0.923 1.048 0.437 RESID 40 (E): -2.578 3.267 ----- ----- ----- ----- RESID 41 (T): 5.574 -0.540 ----- 0.544 -1.914 -0.165 RESID 43 (E): 2.123 -0.151 ----- 1.524 -3.123 -0.357 RESID 44 (G): ----- ----- ----- 0.151 ----- ----- RESID 45 (W): 4.607 0.068 ----- ----- ----- 1.227 RESID 46 (Y): ----- 0.954 ----- -3.069 0.672 ----- RESID 47 (R): -4.096 0.138 ----- 0.168 -1.594 -0.531 RESID 48 (G): 2.400 ----- ----- 0.552 ----- 0.449 RESID 49 (Y): 0.454 0.205 ----- -1.668 1.027 -0.180 RESID 50 (T): 0.724 0.825 ----- -0.893 -0.192 1.057 RESID 51 (L): 1.098 -0.184 ----- 2.936 -1.607 -0.068 RESID 52 (R): -2.144 0.001 ----- 0.042 -0.915 -0.349 RESID 53 (K): 5.556 0.151 ----- -0.559 -2.460 0.030 RESID 54 (K): 0.685 -0.002 ----- -0.275 -0.174 -0.197 RESID 55 (S): -2.335 -0.124 ----- -1.566 0.295 -0.194 RESID 56 (K): 0.686 0.343 ----- -0.461 1.861 0.083 RESID 57 (K): 2.861 0.441 ----- -0.534 -1.051 0.830 RESID 58 (G): 0.072 ----- ----- -0.030 ----- 0.476 RESID 59 (I): -5.947 0.951 ----- -0.267 -1.540 0.686 RESID 60 (F): -0.017 -0.165 ----- -1.325 -2.949 -0.252 RESID 61 (P): ----- -0.615 ----- 0.354 -0.827 ----- RESID 62 (A): -1.730 -0.534 ----- -0.610 -0.703 -0.164 RESID 63 (S): -3.792 0.071 ----- -1.027 -0.546 0.055 RESID 64 (Y): 2.744 -0.143 ----- -1.420 -1.000 -0.971 RESID 65 (I): 2.122 -0.198 ----- -1.471 -1.168 0.068 RESID 66 (H): 2.780 0.216 ----- -1.064 -3.230 0.378 RESID 67 (L): -1.795 -0.237 ----- 0.032 -1.288 0.062 RESID 68 (K): -3.056 0.100 ----- -0.279 1.998 -0.253 RESID 69 (E): 3.858 0.338 ----- -0.292 1.456 0.475 RESID 70 (A): 1.313 0.019 ----- -0.324 0.413 -0.065 RESID 71 (I): -0.068 -0.138 ----- -0.867 -0.692 -0.612 RESID 72 (V): 3.888 -0.362 ----- 0.130 -0.708 0.115 RESID 73 (E): 3.936 -0.805 ----- 1.266 -2.014 -0.495 DATA CS_STAT_INFO N RMS: 2.774 ppm Count: 56 Average Difference: -0.366 +/- 2.775 ppm DATA CS_STAT_INFO HA RMS: 0.600 ppm Count: 54 Average Difference: -0.085 +/- 0.600 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.200 ppm Count: 58 Average Difference: 0.271 +/- 1.179 ppm DATA CS_STAT_INFO CB RMS: 1.391 ppm Count: 52 Average Difference: 0.565 +/- 1.284 ppm DATA CS_STAT_INFO HN RMS: 0.458 ppm Count: 55 Average Difference: -0.074 +/- 0.456 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 13 (Y): HA 5.560 5.560 4.975 0.585 RESID 13 (Y): CA 55.860 55.860 55.456 0.404 RESID 13 (Y): CB 42.440 42.440 39.773 2.667 RESID 14 (G): N 105.400 105.400 105.844 -0.444 RESID 14 (G): CA 45.240 45.240 43.622 1.618 RESID 14 (G): H 8.406 8.406 8.415 -0.009 RESID 15 (V): N 118.900 118.900 119.656 -0.756 RESID 15 (V): HA 5.330 5.330 4.728 0.602 RESID 15 (V): CA 59.210 59.210 60.110 -0.900 RESID 15 (V): CB 35.740 35.740 35.353 0.387 RESID 15 (V): H 8.854 8.854 8.251 0.603 RESID 16 (A): N 129.400 129.400 125.233 4.167 RESID 16 (A): HA 5.000 5.000 4.679 0.321 RESID 16 (A): CA 52.000 52.000 51.260 0.740 RESID 16 (A): CB 19.330 19.330 20.068 -0.738 RESID 16 (A): H 9.112 9.112 9.030 0.082 RESID 17 (F): N 123.900 123.900 124.790 -0.890 RESID 17 (F): HA 4.740 4.740 4.625 0.115 RESID 17 (F): CA 56.230 56.230 57.045 -0.815 RESID 17 (F): CB 40.000 40.000 39.897 0.103 RESID 17 (F): H 8.785 8.785 8.557 0.228 RESID 18 (Y): N 118.100 118.100 118.341 -0.241 RESID 18 (Y): HA 4.490 4.490 4.430 0.060 RESID 18 (Y): CA 55.300 55.300 57.464 -2.164 RESID 18 (Y): CB 42.810 42.810 41.373 1.438 RESID 18 (Y): H 7.288 7.288 7.450 -0.162 RESID 19 (N): N 116.800 116.800 121.466 -4.666 RESID 19 (N): HA 4.710 4.710 4.918 -0.208 RESID 19 (N): CA 52.940 52.940 54.124 -1.184 RESID 19 (N): CB 39.060 39.060 39.549 -0.489 RESID 19 (N): H 8.122 8.122 8.712 -0.590 RESID 20 (Y): N 122.000 122.000 123.305 -1.305 RESID 20 (Y): HA 4.710 4.710 4.827 -0.117 RESID 20 (Y): CA 57.720 57.720 58.126 -0.406 RESID 20 (Y): CB 42.250 42.250 42.470 -0.220 RESID 20 (Y): H 8.994 8.994 8.752 0.242 RESID 21 (D): N 128.500 128.500 124.476 4.024 RESID 21 (D): HA 4.790 4.790 4.838 -0.048 RESID 21 (D): CA 52.370 52.370 53.498 -1.128 RESID 21 (D): CB 41.130 41.130 42.537 -1.407 RESID 21 (D): H 7.839 7.839 8.112 -0.273 RESID 22 (A): N 125.200 125.200 122.829 2.371 RESID 22 (A): HA 4.050 4.050 4.601 -0.551 RESID 22 (A): CA 52.940 52.940 51.889 1.051 RESID 22 (A): CB 20.450 20.450 20.038 0.412 RESID 22 (A): H 8.107 8.107 8.295 -0.188 RESID 23 (R): N 122.200 122.200 121.751 0.449 RESID 23 (R): HA 4.350 4.350 4.052 0.298 RESID 23 (R): CA 55.490 55.490 57.628 -2.138 RESID 23 (R): CB 30.700 30.700 30.721 -0.021 RESID 23 (R): H 8.889 8.889 8.674 0.215 RESID 24 (G): N 105.200 105.200 104.772 0.428 RESID 24 (G): CA 44.500 44.500 44.697 -0.197 RESID 24 (G): H 7.267 7.267 7.470 -0.203 RESID 25 (A): N 122.200 122.200 121.832 0.368 RESID 25 (A): HA 4.160 4.160 4.235 -0.075 RESID 25 (A): CA 54.440 54.440 54.037 0.403 RESID 25 (A): CB 18.770 18.770 19.102 -0.333 RESID 25 (A): H 8.621 8.621 8.207 0.414 RESID 26 (D): N 114.700 114.700 117.751 -3.051 RESID 26 (D): HA 4.700 4.700 4.575 0.125 RESID 26 (D): CA 53.870 53.870 55.091 -1.221 RESID 26 (D): CB 40.390 40.390 41.001 -0.611 RESID 26 (D): H 8.949 8.949 8.462 0.487 RESID 27 (E): N 118.800 118.800 116.400 2.400 RESID 27 (E): HA 5.220 5.220 4.713 0.507 RESID 27 (E): CA 54.930 54.930 55.765 -0.835 RESID 27 (E): CB 32.880 32.880 31.491 1.389 RESID 27 (E): H 7.542 7.542 7.378 0.164 RESID 28 (L): N 121.400 121.400 120.575 0.825 RESID 28 (L): HA 4.760 4.760 4.723 0.037 RESID 28 (L): CA 53.120 53.120 54.286 -1.166 RESID 28 (L): CB 44.500 44.500 45.111 -0.611 RESID 28 (L): H 8.897 8.897 8.007 0.890 RESID 29 (S): N 115.700 115.700 120.344 -4.644 RESID 29 (S): HA 5.030 5.030 4.583 0.447 RESID 29 (S): CA 58.470 58.470 59.675 -1.204 RESID 29 (S): CB 63.690 63.690 64.314 -0.624 RESID 29 (S): H 7.949 7.949 8.502 -0.553 RESID 30 (L): N 121.300 121.300 122.137 -0.837 RESID 30 (L): HA 4.800 4.800 4.780 0.020 RESID 30 (L): CA 52.940 52.940 54.946 -2.006 RESID 30 (L): CB 46.370 46.370 46.238 0.132 RESID 30 (L): H 9.503 9.503 8.668 0.835 RESID 31 (Q): N 123.100 123.100 121.753 1.347 RESID 31 (Q): HA 5.070 5.070 4.645 0.425 RESID 31 (Q): CA 52.940 52.940 53.714 -0.774 RESID 31 (Q): CB 31.190 31.190 32.594 -1.404 RESID 31 (Q): H 9.152 9.152 8.444 0.708 RESID 32 (I): N 120.800 120.800 121.692 -0.892 RESID 32 (I): HA 3.030 3.030 4.002 -0.972 RESID 32 (I): CA 64.250 64.250 62.254 1.996 RESID 32 (I): CB 37.940 37.940 37.491 0.449 RESID 32 (I): H 8.019 8.019 8.488 -0.469 RESID 33 (G): N 115.700 115.700 114.630 1.070 RESID 33 (G): CA 44.500 44.500 45.117 -0.618 RESID 33 (G): H 8.777 8.777 9.056 -0.279 RESID 34 (D): N 122.300 122.300 122.324 -0.024 RESID 34 (D): HA 4.640 4.640 4.904 -0.264 RESID 34 (D): CA 55.860 55.860 53.739 2.121 RESID 34 (D): CB 41.310 41.310 42.053 -0.743 RESID 34 (D): H 8.690 8.690 7.556 1.134 RESID 35 (T): N 117.900 117.900 116.922 0.978 RESID 35 (T): HA 5.160 5.160 4.849 0.311 RESID 35 (T): CA 61.450 61.450 62.395 -0.945 RESID 35 (T): CB 69.090 69.090 69.969 -0.879 RESID 35 (T): H 8.389 8.389 8.401 -0.012 RESID 36 (V): N 118.200 118.200 116.655 1.545 RESID 36 (V): HA 5.100 5.100 4.347 0.753 RESID 36 (V): CA 57.910 57.910 60.489 -2.579 RESID 36 (V): CB 34.190 34.190 35.319 -1.129 RESID 36 (V): H 9.019 9.019 9.064 -0.045 RESID 37 (H): N 122.100 122.100 120.347 1.753 RESID 37 (H): HA 4.840 4.840 5.025 -0.185 RESID 37 (H): CA 52.560 52.560 54.133 -1.573 RESID 37 (H): CB 31.260 31.260 33.344 -2.084 RESID 37 (H): H 8.489 8.489 8.088 0.401 RESID 38 (I): N 126.400 126.400 124.679 1.721 RESID 38 (I): HA 3.780 3.780 4.320 -0.540 RESID 38 (I): CA 61.640 61.640 60.909 0.731 RESID 38 (I): CB 38.880 38.880 39.693 -0.813 RESID 38 (I): H 8.636 8.636 8.497 0.139 RESID 39 (L): N 126.000 126.000 123.506 2.494 RESID 39 (L): HA 4.400 4.400 4.779 -0.379 RESID 39 (L): CA 55.490 55.490 55.147 0.343 RESID 39 (L): CB 43.750 43.750 44.671 -0.921 RESID 39 (L): H 9.162 9.162 9.023 0.139 RESID 40 (E): N 115.100 115.100 117.980 -2.880 RESID 40 (E): HA 7.895 7.895 4.774 3.121 RESID 41 (T): N 116.400 116.400 111.442 4.958 RESID 41 (T): HA 4.270 4.270 4.653 -0.383 RESID 41 (T): CA 60.890 60.890 60.865 0.025 RESID 41 (T): CB 69.650 69.650 70.814 -1.163 RESID 41 (T): H 8.162 8.162 8.271 -0.109 RESID 43 (E): N 123.300 123.300 121.168 2.132 RESID 43 (E): HA 4.270 4.270 4.511 -0.241 RESID 43 (E): CA 57.350 57.350 55.098 2.252 RESID 43 (E): CB 26.790 26.790 29.817 -3.027 RESID 43 (E): H 8.108 8.108 8.365 -0.257 RESID 44 (G): CA 45.440 45.440 45.273 0.167 RESID 45 (W): N 124.100 124.100 119.274 4.826 RESID 45 (W): HA 4.690 4.690 4.645 0.045 RESID 45 (W): H 8.590 8.590 7.275 1.315 RESID 46 (Y): HA 5.600 5.600 4.678 0.922 RESID 46 (Y): CA 54.060 54.060 57.278 -3.218 RESID 46 (Y): CB 42.060 42.060 41.877 0.183 RESID 47 (R): N 118.100 118.100 122.872 -4.772 RESID 47 (R): HA 5.070 5.070 4.669 0.401 RESID 47 (R): CA 54.060 54.060 54.190 -0.130 RESID 47 (R): CB 33.250 33.250 34.489 -1.239 RESID 47 (R): H 8.495 8.495 9.086 -0.591 RESID 48 (G): N 114.000 114.000 112.809 1.191 RESID 48 (G): CA 46.560 46.560 46.500 0.060 RESID 48 (G): H 9.183 9.183 8.912 0.271 RESID 49 (Y): N 116.200 116.200 116.919 -0.719 RESID 49 (Y): HA 5.380 5.380 5.020 0.360 RESID 49 (Y): CA 55.110 55.110 57.140 -2.030 RESID 49 (Y): CB 40.750 40.750 39.633 1.117 RESID 49 (Y): H 8.199 8.199 8.488 -0.289 RESID 50 (T): N 112.200 112.200 113.655 -1.455 RESID 50 (T): HA 5.120 5.120 4.194 0.926 RESID 50 (T): CA 59.770 59.770 60.972 -1.202 RESID 50 (T): CB 69.460 69.460 69.916 -0.456 RESID 50 (T): H 9.436 9.436 8.814 0.622 RESID 51 (L): N 121.300 121.300 119.494 1.806 RESID 51 (L): HA 4.230 4.230 4.343 -0.113 RESID 51 (L): CA 56.790 56.790 55.124 1.666 RESID 51 (L): CB 40.000 40.000 41.152 -1.152 RESID 51 (L): H 8.313 8.313 7.771 0.542 RESID 52 (R): N 116.600 116.600 118.448 -1.848 RESID 52 (R): HA 4.250 4.250 4.069 0.181 RESID 52 (R): CA 57.350 57.350 57.839 -0.489 RESID 52 (R): CB 30.510 30.510 30.363 0.147 RESID 52 (R): H 8.053 8.053 8.192 -0.139 RESID 53 (K): N 122.600 122.600 117.254 5.346 RESID 53 (K): HA 4.620 4.620 4.507 0.113 RESID 53 (K): CA 54.620 54.620 55.811 -1.191 RESID 53 (K): CB 32.310 32.310 33.285 -0.975 RESID 53 (K): H 7.655 7.655 7.479 0.176 RESID 54 (K): N 124.900 124.900 124.386 0.514 RESID 54 (K): HA 4.090 4.090 4.456 -0.366 RESID 54 (K): CA 58.470 58.470 58.246 0.224 RESID 54 (K): CB 32.130 32.130 32.661 -0.531 RESID 54 (K): H 8.499 8.499 8.733 -0.234 RESID 55 (S): N 110.100 110.100 113.828 -3.728 RESID 55 (S): HA 4.140 4.140 4.250 -0.110 RESID 55 (S): CA 58.470 58.470 60.053 -1.583 RESID 55 (S): CB 63.310 63.310 63.418 -0.108 RESID 55 (S): H 7.862 7.862 8.016 -0.154 RESID 56 (K): N 124.000 124.000 121.683 2.317 RESID 56 (K): HA 4.700 4.700 4.469 0.231 RESID 56 (K): CA 54.810 54.810 55.393 -0.583 RESID 56 (K): CB 33.250 33.250 32.889 0.361 RESID 56 (K): H 7.481 7.481 7.938 -0.457 RESID 57 (K): N 125.700 125.700 122.518 3.182 RESID 57 (K): HA 5.330 5.330 4.596 0.734 RESID 57 (K): CA 54.620 54.620 55.091 -0.471 RESID 57 (K): CB 34.240 34.240 35.252 -1.012 RESID 57 (K): H 8.475 8.475 8.179 0.296 RESID 58 (G): N 109.400 109.400 107.137 2.263 RESID 58 (G): CA 45.620 45.620 45.286 0.334 RESID 58 (G): H 9.073 9.073 8.679 0.394 RESID 59 (I): N 113.900 113.900 119.313 -5.413 RESID 59 (I): HA 6.000 6.000 4.999 1.001 RESID 59 (I): CA 59.590 59.590 59.143 0.447 RESID 59 (I): CB 41.140 41.140 42.643 -1.503 RESID 59 (I): H 8.628 8.628 8.283 0.345 RESID 60 (F): N 116.900 116.900 117.759 -0.859 RESID 60 (F): HA 5.120 5.120 5.158 -0.038 RESID 60 (F): CA 54.060 54.060 55.101 -1.041 RESID 60 (F): CB 37.190 37.190 40.258 -3.068 RESID 60 (F): H 8.724 8.724 8.814 -0.090 RESID 61 (P): HA 3.480 3.480 4.028 -0.548 RESID 61 (P): CA 62.200 62.200 62.003 0.197 RESID 61 (P): CB 31.190 31.190 32.228 -1.038 RESID 62 (A): N 124.600 124.600 127.179 -2.579 RESID 62 (A): HA 3.720 3.720 4.392 -0.672 RESID 62 (A): CA 54.370 54.370 55.081 -0.711 RESID 62 (A): CB 17.650 17.650 18.124 -0.474 RESID 62 (A): H 7.898 7.898 8.247 -0.349 RESID 63 (S): N 109.700 109.700 111.814 -2.114 RESID 63 (S): HA 4.200 4.200 4.184 0.016 RESID 63 (S): CA 59.400 59.400 60.705 -1.305 RESID 63 (S): CB 62.380 62.380 62.667 -0.287 RESID 63 (S): H 8.030 8.030 7.871 0.159 RESID 64 (Y): N 120.300 120.300 118.495 1.805 RESID 64 (Y): HA 4.260 4.260 4.656 -0.396 RESID 64 (Y): CA 57.720 57.720 57.629 0.091 RESID 64 (Y): CB 37.560 37.560 38.773 -1.213 RESID 64 (Y): H 7.124 7.124 7.221 -0.097 RESID 65 (I): N 118.000 118.000 117.134 0.866 RESID 65 (I): HA 4.830 4.830 4.958 -0.128 RESID 65 (I): CA 56.980 56.980 59.702 -2.722 RESID 65 (I): CB 39.630 39.630 39.010 0.620 RESID 65 (I): H 7.671 7.671 7.438 0.233 RESID 66 (H): N 124.500 124.500 123.695 0.805 RESID 66 (H): HA 5.130 5.130 4.843 0.287 RESID 66 (H): CA 53.060 53.060 54.881 -1.821 RESID 66 (H): CB 30.510 30.510 32.762 -2.252 RESID 66 (H): H 9.159 9.159 8.582 0.577 RESID 67 (L): N 127.400 127.400 128.389 -0.989 RESID 67 (L): HA 4.560 4.560 4.666 -0.106 RESID 67 (L): CA 55.300 55.300 54.968 0.332 RESID 67 (L): CB 42.060 42.060 43.335 -1.275 RESID 67 (L): H 8.979 8.979 8.813 0.166 RESID 68 (K): N 121.900 121.900 124.391 -2.491 RESID 68 (K): HA 4.490 4.490 4.462 0.028 RESID 68 (K): CA 55.110 55.110 55.508 -0.398 RESID 68 (K): CB 34.610 34.610 32.749 1.861 RESID 68 (K): H 8.499 8.499 8.551 -0.052 RESID 69 (E): N 122.100 122.100 117.956 4.144 RESID 69 (E): HA 4.290 4.290 3.756 0.534 RESID 69 (E): CA 56.610 56.610 58.015 -1.405 RESID 69 (E): CB 30.330 30.330 29.852 0.478 RESID 69 (E): H 8.569 8.569 8.167 0.402 RESID 70 (A): N 123.300 123.300 122.276 1.024 RESID 70 (A): HA 4.210 4.210 3.377 0.833 RESID 70 (A): CA 51.810 51.810 51.012 0.798 RESID 70 (A): CB 19.700 19.700 19.026 0.674 RESID 70 (A): H 8.181 8.181 8.050 0.131 RESID 71 (I): N 120.000 120.000 122.380 -2.380 RESID 71 (I): HA 4.070 4.070 4.083 -0.013 RESID 71 (I): CA 60.330 60.330 61.121 -0.791 RESID 71 (I): CB 38.690 38.690 38.299 0.391 RESID 71 (I): H 7.789 7.789 8.274 -0.485 RESID 72 (V): N 124.400 124.400 121.628 2.772 RESID 72 (V): HA 4.070 4.070 4.275 -0.205 RESID 72 (V): CA 61.640 61.640 61.811 -0.171 RESID 72 (V): CB 32.690 32.690 32.818 -0.128 RESID 72 (V): H 8.089 8.089 8.060 0.029 RESID 73 (E): N 125.940 125.940 122.999 2.941 RESID 73 (E): HA 4.300 4.300 4.255 0.045 RESID 73 (E): CA 56.610 56.610 56.959 -0.349 RESID 73 (E): CB 30.710 30.710 29.938 0.772 RESID 73 (E): H 8.464 8.464 8.634 -0.170 N HA C CA CB H RESID 14 (G): -0.444 ----- ----- 1.618 ----- -0.009 RESID 15 (V): -0.756 0.602 ----- -0.900 0.387 0.603 RESID 16 (A): 4.167 0.321 ----- 0.740 -0.738 0.082 RESID 17 (F): -0.890 0.115 ----- -0.815 0.103 0.228 RESID 18 (Y): -0.241 0.060 ----- -2.164 1.438 -0.162 RESID 19 (N): -4.666 -0.208 ----- -1.184 -0.489 -0.590 RESID 20 (Y): -1.305 -0.117 ----- -0.406 -0.220 0.242 RESID 21 (D): 4.024 -0.048 ----- -1.128 -1.407 -0.273 RESID 22 (A): 2.371 -0.551 ----- 1.051 0.412 -0.188 RESID 23 (R): 0.449 0.298 ----- -2.138 -0.021 0.215 RESID 24 (G): 0.428 ----- ----- -0.197 ----- -0.203 RESID 25 (A): 0.368 -0.075 ----- 0.403 -0.333 0.414 RESID 26 (D): -3.051 0.125 ----- -1.221 -0.611 0.487 RESID 27 (E): 2.400 0.507 ----- -0.835 1.389 0.164 RESID 28 (L): 0.825 0.037 ----- -1.166 -0.611 0.890 RESID 29 (S): -4.644 0.447 ----- -1.204 -0.624 -0.553 RESID 30 (L): -0.837 0.020 ----- -2.006 0.132 0.835 RESID 31 (Q): 1.347 0.425 ----- -0.774 -1.404 0.708 RESID 32 (I): -0.892 -0.972 ----- 1.996 0.449 -0.469 RESID 33 (G): 1.070 ----- ----- -0.618 ----- -0.279 RESID 34 (D): -0.024 -0.264 ----- 2.121 -0.743 1.134 RESID 35 (T): 0.978 0.311 ----- -0.945 -0.879 -0.012 RESID 36 (V): 1.545 0.753 ----- -2.579 -1.129 -0.045 RESID 37 (H): 1.753 -0.185 ----- -1.573 -2.084 0.401 RESID 38 (I): 1.721 -0.540 ----- 0.731 -0.813 0.139 RESID 39 (L): 2.494 -0.379 ----- 0.343 -0.921 0.139 RESID 40 (E): -2.880 3.121 ----- ----- ----- ----- RESID 41 (T): 4.958 -0.383 ----- 0.025 -1.163 -0.109 RESID 43 (E): 2.132 -0.241 ----- 2.252 -3.027 -0.257 RESID 44 (G): ----- ----- ----- 0.167 ----- ----- RESID 45 (W): 4.826 0.045 ----- ----- ----- 1.315 RESID 46 (Y): ----- 0.922 ----- -3.218 0.183 ----- RESID 47 (R): -4.772 0.401 ----- -0.130 -1.239 -0.591 RESID 48 (G): 1.191 ----- ----- 0.060 ----- 0.271 RESID 49 (Y): -0.719 0.360 ----- -2.030 1.117 -0.289 RESID 50 (T): -1.455 0.926 ----- -1.202 -0.456 0.622 RESID 51 (L): 1.806 -0.113 ----- 1.666 -1.152 0.542 RESID 52 (R): -1.848 0.181 ----- -0.489 0.147 -0.139 RESID 53 (K): 5.346 0.113 ----- -1.191 -0.975 0.176 RESID 54 (K): 0.514 -0.366 ----- 0.224 -0.531 -0.234 RESID 55 (S): -3.728 -0.110 ----- -1.583 -0.108 -0.154 RESID 56 (K): 2.317 0.231 ----- -0.583 0.361 -0.457 RESID 57 (K): 3.182 0.734 ----- -0.471 -1.012 0.296 RESID 58 (G): 2.263 ----- ----- 0.334 ----- 0.394 RESID 59 (I): -5.413 1.001 ----- 0.447 -1.503 0.345 RESID 60 (F): -0.859 -0.038 ----- -1.041 -3.068 -0.090 RESID 61 (P): ----- -0.548 ----- 0.197 -1.038 ----- RESID 62 (A): -2.579 -0.672 ----- -0.711 -0.474 -0.349 RESID 63 (S): -2.114 0.016 ----- -1.305 -0.287 0.159 RESID 64 (Y): 1.805 -0.396 ----- 0.091 -1.213 -0.097 RESID 65 (I): 0.866 -0.128 ----- -2.722 0.620 0.233 RESID 66 (H): 0.805 0.287 ----- -1.821 -2.252 0.577 RESID 67 (L): -0.989 -0.106 ----- 0.332 -1.275 0.166 RESID 68 (K): -2.491 0.028 ----- -0.398 1.861 -0.052 RESID 69 (E): 4.144 0.534 ----- -1.405 0.478 0.402 RESID 70 (A): 1.024 0.833 ----- 0.798 0.674 0.131 RESID 71 (I): -2.380 -0.013 ----- -0.791 0.391 -0.485 RESID 72 (V): 2.772 -0.205 ----- -0.171 -0.128 0.029 RESID 73 (E): 2.941 0.045 ----- -0.349 0.772 -0.170 DATA CS_STAT_INFO N RMS: 2.581 ppm Count: 56 Average Difference: -0.337 +/- 2.582 ppm DATA CS_STAT_INFO HA RMS: 0.607 ppm Count: 54 Average Difference: -0.143 +/- 0.595 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.273 ppm Count: 58 Average Difference: 0.474 +/- 1.192 ppm DATA CS_STAT_INFO CB RMS: 1.160 ppm Count: 52 Average Difference: 0.391 +/- 1.102 ppm DATA CS_STAT_INFO HN RMS: 0.432 ppm Count: 55 Average Difference: -0.111 +/- 0.422 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 13 (Y): HA 5.560 5.560 4.484 1.076 RESID 13 (Y): CA 55.860 55.860 56.725 -0.865 RESID 13 (Y): CB 42.440 42.440 41.635 0.805 RESID 14 (G): N 105.400 105.400 107.728 -2.328 RESID 14 (G): CA 45.240 45.240 43.639 1.601 RESID 14 (G): H 8.406 8.406 8.539 -0.133 RESID 15 (V): N 118.900 118.900 123.921 -5.021 RESID 15 (V): HA 5.330 5.330 4.837 0.493 RESID 15 (V): CA 59.210 59.210 60.859 -1.649 RESID 15 (V): CB 35.740 35.740 35.733 0.007 RESID 15 (V): H 8.854 8.854 8.579 0.275 RESID 16 (A): N 129.400 129.400 128.218 1.182 RESID 16 (A): HA 5.000 5.000 4.601 0.399 RESID 16 (A): CA 52.000 52.000 51.023 0.977 RESID 16 (A): CB 19.330 19.330 19.739 -0.409 RESID 16 (A): H 9.112 9.112 9.075 0.037 RESID 17 (F): N 123.900 123.900 119.999 3.901 RESID 17 (F): HA 4.740 4.740 4.930 -0.190 RESID 17 (F): CA 56.230 56.230 55.541 0.689 RESID 17 (F): CB 40.000 40.000 39.036 0.964 RESID 17 (F): H 8.785 8.785 7.997 0.788 RESID 18 (Y): N 118.100 118.100 119.664 -1.564 RESID 18 (Y): HA 4.490 4.490 4.435 0.055 RESID 18 (Y): CA 55.300 55.300 56.924 -1.624 RESID 18 (Y): CB 42.810 42.810 41.379 1.431 RESID 18 (Y): H 7.288 7.288 7.229 0.059 RESID 19 (N): N 116.800 116.800 121.659 -4.859 RESID 19 (N): HA 4.710 4.710 4.716 -0.006 RESID 19 (N): CA 52.940 52.940 53.860 -0.920 RESID 19 (N): CB 39.060 39.060 39.239 -0.179 RESID 19 (N): H 8.122 8.122 8.675 -0.553 RESID 20 (Y): N 122.000 122.000 124.309 -2.309 RESID 20 (Y): HA 4.710 4.710 4.705 0.005 RESID 20 (Y): CA 57.720 57.720 57.890 -0.170 RESID 20 (Y): CB 42.250 42.250 42.720 -0.470 RESID 20 (Y): H 8.994 8.994 8.479 0.515 RESID 21 (D): N 128.500 128.500 121.690 6.810 RESID 21 (D): HA 4.790 4.790 4.937 -0.147 RESID 21 (D): CA 52.370 52.370 52.382 -0.012 RESID 21 (D): CB 41.130 41.130 43.932 -2.802 RESID 21 (D): H 7.839 7.839 7.603 0.236 RESID 22 (A): N 125.200 125.200 123.391 1.809 RESID 22 (A): HA 4.050 4.050 4.452 -0.402 RESID 22 (A): CA 52.940 52.940 52.885 0.055 RESID 22 (A): CB 20.450 20.450 19.478 0.972 RESID 22 (A): H 8.107 8.107 8.404 -0.297 RESID 23 (R): N 122.200 122.200 123.036 -0.836 RESID 23 (R): HA 4.350 4.350 4.195 0.155 RESID 23 (R): CA 55.490 55.490 57.182 -1.692 RESID 23 (R): CB 30.700 30.700 30.554 0.146 RESID 23 (R): H 8.889 8.889 8.621 0.268 RESID 24 (G): N 105.200 105.200 106.273 -1.073 RESID 24 (G): CA 44.500 44.500 43.816 0.684 RESID 24 (G): H 7.267 7.267 7.673 -0.406 RESID 25 (A): N 122.200 122.200 121.598 0.602 RESID 25 (A): HA 4.160 4.160 4.252 -0.092 RESID 25 (A): CA 54.440 54.440 53.937 0.503 RESID 25 (A): CB 18.770 18.770 19.081 -0.311 RESID 25 (A): H 8.621 8.621 8.411 0.210 RESID 26 (D): N 114.700 114.700 120.133 -5.433 RESID 26 (D): HA 4.700 4.700 4.716 -0.016 RESID 26 (D): CA 53.870 53.870 54.095 -0.225 RESID 26 (D): CB 40.390 40.390 40.265 0.125 RESID 26 (D): H 8.949 8.949 8.528 0.421 RESID 27 (E): N 118.800 118.800 118.479 0.321 RESID 27 (E): HA 5.220 5.220 4.616 0.604 RESID 27 (E): CA 54.930 54.930 55.043 -0.113 RESID 27 (E): CB 32.880 32.880 32.122 0.758 RESID 27 (E): H 7.542 7.542 7.556 -0.014 RESID 28 (L): N 121.400 121.400 120.667 0.733 RESID 28 (L): HA 4.760 4.760 4.689 0.071 RESID 28 (L): CA 53.120 53.120 54.483 -1.363 RESID 28 (L): CB 44.500 44.500 45.266 -0.766 RESID 28 (L): H 8.897 8.897 8.342 0.555 RESID 29 (S): N 115.700 115.700 119.216 -3.516 RESID 29 (S): HA 5.030 5.030 4.355 0.675 RESID 29 (S): CA 58.470 58.470 59.763 -1.293 RESID 29 (S): CB 63.690 63.690 63.825 -0.136 RESID 29 (S): H 7.949 7.949 8.433 -0.484 RESID 30 (L): N 121.300 121.300 119.080 2.220 RESID 30 (L): HA 4.800 4.800 4.640 0.160 RESID 30 (L): CA 52.940 52.940 55.424 -2.484 RESID 30 (L): CB 46.370 46.370 45.629 0.741 RESID 30 (L): H 9.503 9.503 8.393 1.110 RESID 31 (Q): N 123.100 123.100 119.287 3.813 RESID 31 (Q): HA 5.070 5.070 4.721 0.349 RESID 31 (Q): CA 52.940 52.940 54.348 -1.408 RESID 31 (Q): CB 31.190 31.190 33.150 -1.960 RESID 31 (Q): H 9.152 9.152 8.402 0.750 RESID 32 (I): N 120.800 120.800 120.419 0.381 RESID 32 (I): HA 3.030 3.030 4.029 -0.999 RESID 32 (I): CA 64.250 64.250 62.303 1.947 RESID 32 (I): CB 37.940 37.940 37.746 0.194 RESID 32 (I): H 8.019 8.019 8.676 -0.657 RESID 33 (G): N 115.700 115.700 114.717 0.983 RESID 33 (G): CA 44.500 44.500 45.022 -0.522 RESID 33 (G): H 8.777 8.777 9.115 -0.338 RESID 34 (D): N 122.300 122.300 120.661 1.639 RESID 34 (D): HA 4.640 4.640 4.906 -0.266 RESID 34 (D): CA 55.860 55.860 53.083 2.777 RESID 34 (D): CB 41.310 41.310 42.798 -1.488 RESID 34 (D): H 8.690 8.690 7.638 1.052 RESID 35 (T): N 117.900 117.900 115.424 2.476 RESID 35 (T): HA 5.160 5.160 5.295 -0.135 RESID 35 (T): CA 61.450 61.450 61.281 0.169 RESID 35 (T): CB 69.090 69.090 71.183 -2.093 RESID 35 (T): H 8.389 8.389 8.208 0.181 RESID 36 (V): N 118.200 118.200 117.679 0.521 RESID 36 (V): HA 5.100 5.100 4.363 0.737 RESID 36 (V): CA 57.910 57.910 60.749 -2.839 RESID 36 (V): CB 34.190 34.190 35.075 -0.885 RESID 36 (V): H 9.019 9.019 9.074 -0.055 RESID 37 (H): N 122.100 122.100 119.330 2.770 RESID 37 (H): HA 4.840 4.840 4.976 -0.136 RESID 37 (H): CA 52.560 52.560 54.035 -1.475 RESID 37 (H): CB 31.260 31.260 33.334 -2.074 RESID 37 (H): H 8.489 8.489 8.695 -0.206 RESID 38 (I): N 126.400 126.400 126.459 -0.059 RESID 38 (I): HA 3.780 3.780 4.571 -0.791 RESID 38 (I): CA 61.640 61.640 61.027 0.613 RESID 38 (I): CB 38.880 38.880 38.843 0.037 RESID 38 (I): H 8.636 8.636 8.868 -0.232 RESID 39 (L): N 126.000 126.000 126.320 -0.320 RESID 39 (L): HA 4.400 4.400 4.850 -0.450 RESID 39 (L): CA 55.490 55.490 55.057 0.433 RESID 39 (L): CB 43.750 43.750 43.881 -0.131 RESID 39 (L): H 9.162 9.162 8.937 0.226 RESID 40 (E): N 115.100 115.100 117.356 -2.256 RESID 40 (E): HA 7.895 7.895 4.726 3.169 RESID 41 (T): N 116.400 116.400 111.560 4.840 RESID 41 (T): HA 4.270 4.270 4.793 -0.523 RESID 41 (T): CA 60.890 60.890 60.863 0.027 RESID 41 (T): CB 69.650 69.650 70.578 -0.928 RESID 41 (T): H 8.162 8.162 8.421 -0.259 RESID 43 (E): N 123.300 123.300 120.706 2.594 RESID 43 (E): HA 4.270 4.270 4.232 0.038 RESID 43 (E): CA 57.350 57.350 56.172 1.178 RESID 43 (E): CB 26.790 26.790 29.571 -2.781 RESID 43 (E): H 8.108 8.108 8.392 -0.284 RESID 44 (G): CA 45.440 45.440 44.934 0.505 RESID 45 (W): N 124.100 124.100 120.820 3.280 RESID 45 (W): HA 4.690 4.690 4.397 0.293 RESID 45 (W): H 8.590 8.590 7.429 1.161 RESID 46 (Y): HA 5.600 5.600 4.618 0.982 RESID 46 (Y): CA 54.060 54.060 57.072 -3.012 RESID 46 (Y): CB 42.060 42.060 41.618 0.442 RESID 47 (R): N 118.100 118.100 122.127 -4.027 RESID 47 (R): HA 5.070 5.070 5.262 -0.192 RESID 47 (R): CA 54.060 54.060 53.772 0.289 RESID 47 (R): CB 33.250 33.250 34.930 -1.680 RESID 47 (R): H 8.495 8.495 9.158 -0.663 RESID 48 (G): N 114.000 114.000 112.995 1.005 RESID 48 (G): CA 46.560 46.560 46.176 0.384 RESID 48 (G): H 9.183 9.183 9.077 0.106 RESID 49 (Y): N 116.200 116.200 116.201 -0.001 RESID 49 (Y): HA 5.380 5.380 5.091 0.289 RESID 49 (Y): CA 55.110 55.110 57.088 -1.978 RESID 49 (Y): CB 40.750 40.750 39.356 1.394 RESID 49 (Y): H 8.199 8.199 8.454 -0.255 RESID 50 (T): N 112.200 112.200 111.076 1.124 RESID 50 (T): HA 5.120 5.120 4.300 0.820 RESID 50 (T): CA 59.770 59.770 61.416 -1.646 RESID 50 (T): CB 69.460 69.460 69.981 -0.521 RESID 50 (T): H 9.436 9.436 8.163 1.273 RESID 51 (L): N 121.300 121.300 120.133 1.167 RESID 51 (L): HA 4.230 4.230 4.361 -0.131 RESID 51 (L): CA 56.790 56.790 56.107 0.683 RESID 51 (L): CB 40.000 40.000 42.128 -2.128 RESID 51 (L): H 8.313 8.313 8.117 0.196 RESID 52 (R): N 116.600 116.600 118.232 -1.632 RESID 52 (R): HA 4.250 4.250 4.155 0.095 RESID 52 (R): CA 57.350 57.350 57.736 -0.386 RESID 52 (R): CB 30.510 30.510 30.866 -0.356 RESID 52 (R): H 8.053 8.053 7.599 0.454 RESID 53 (K): N 122.600 122.600 117.229 5.371 RESID 53 (K): HA 4.620 4.620 4.468 0.152 RESID 53 (K): CA 54.620 54.620 55.580 -0.960 RESID 53 (K): CB 32.310 32.310 32.281 0.030 RESID 53 (K): H 7.655 7.655 7.833 -0.178 RESID 54 (K): N 124.900 124.900 123.637 1.263 RESID 54 (K): HA 4.090 4.090 4.254 -0.164 RESID 54 (K): CA 58.470 58.470 58.534 -0.064 RESID 54 (K): CB 32.130 32.130 32.423 -0.293 RESID 54 (K): H 8.499 8.499 8.736 -0.237 RESID 55 (S): N 110.100 110.100 114.290 -4.190 RESID 55 (S): HA 4.140 4.140 4.318 -0.178 RESID 55 (S): CA 58.470 58.470 60.628 -2.158 RESID 55 (S): CB 63.310 63.310 63.296 0.014 RESID 55 (S): H 7.862 7.862 8.268 -0.406 RESID 56 (K): N 124.000 124.000 123.103 0.897 RESID 56 (K): HA 4.700 4.700 4.288 0.412 RESID 56 (K): CA 54.810 54.810 55.755 -0.945 RESID 56 (K): CB 33.250 33.250 31.506 1.744 RESID 56 (K): H 7.481 7.481 8.258 -0.777 RESID 57 (K): N 125.700 125.700 122.414 3.286 RESID 57 (K): HA 5.330 5.330 4.514 0.816 RESID 57 (K): CA 54.620 54.620 55.669 -1.049 RESID 57 (K): CB 34.240 34.240 34.549 -0.309 RESID 57 (K): H 8.475 8.475 7.669 0.806 RESID 58 (G): N 109.400 109.400 107.428 1.972 RESID 58 (G): CA 45.620 45.620 45.376 0.244 RESID 58 (G): H 9.073 9.073 8.631 0.442 RESID 59 (I): N 113.900 113.900 117.878 -3.978 RESID 59 (I): HA 6.000 6.000 5.355 0.645 RESID 59 (I): CA 59.590 59.590 58.126 1.464 RESID 59 (I): CB 41.140 41.140 42.364 -1.224 RESID 59 (I): H 8.628 8.628 8.167 0.461 RESID 60 (F): N 116.900 116.900 113.847 3.053 RESID 60 (F): HA 5.120 5.120 5.176 -0.056 RESID 60 (F): CA 54.060 54.060 55.510 -1.450 RESID 60 (F): CB 37.190 37.190 39.462 -2.272 RESID 60 (F): H 8.724 8.724 8.580 0.144 RESID 61 (P): HA 3.480 3.480 3.830 -0.350 RESID 61 (P): CA 62.200 62.200 62.054 0.146 RESID 61 (P): CB 31.190 31.190 31.151 0.039 RESID 62 (A): N 124.600 124.600 127.407 -2.807 RESID 62 (A): HA 3.720 3.720 4.489 -0.769 RESID 62 (A): CA 54.370 54.370 55.339 -0.969 RESID 62 (A): CB 17.650 17.650 18.321 -0.671 RESID 62 (A): H 7.898 7.898 8.656 -0.758 RESID 63 (S): N 109.700 109.700 111.640 -1.940 RESID 63 (S): HA 4.200 4.200 4.459 -0.259 RESID 63 (S): CA 59.400 59.400 60.210 -0.810 RESID 63 (S): CB 62.380 62.380 62.695 -0.315 RESID 63 (S): H 8.030 8.030 8.363 -0.333 RESID 64 (Y): N 120.300 120.300 118.878 1.422 RESID 64 (Y): HA 4.260 4.260 3.927 0.333 RESID 64 (Y): CA 57.720 57.720 59.943 -2.223 RESID 64 (Y): CB 37.560 37.560 39.135 -1.575 RESID 64 (Y): H 7.124 7.124 7.243 -0.119 RESID 65 (I): N 118.000 118.000 116.357 1.643 RESID 65 (I): HA 4.830 4.830 4.762 0.068 RESID 65 (I): CA 56.980 56.980 60.008 -3.028 RESID 65 (I): CB 39.630 39.630 40.180 -0.550 RESID 65 (I): H 7.671 7.671 7.345 0.326 RESID 66 (H): N 124.500 124.500 126.127 -1.627 RESID 66 (H): HA 5.130 5.130 5.126 0.004 RESID 66 (H): CA 53.060 53.060 54.736 -1.676 RESID 66 (H): CB 30.510 30.510 33.146 -2.636 RESID 66 (H): H 9.159 9.159 9.256 -0.097 RESID 67 (L): N 127.400 127.400 126.592 0.808 RESID 67 (L): HA 4.560 4.560 4.849 -0.289 RESID 67 (L): CA 55.300 55.300 55.498 -0.198 RESID 67 (L): CB 42.060 42.060 43.013 -0.952 RESID 67 (L): H 8.979 8.979 8.734 0.245 RESID 68 (K): N 121.900 121.900 123.734 -1.834 RESID 68 (K): HA 4.490 4.490 4.407 0.083 RESID 68 (K): CA 55.110 55.110 55.270 -0.160 RESID 68 (K): CB 34.610 34.610 34.720 -0.110 RESID 68 (K): H 8.499 8.499 8.987 -0.488 RESID 69 (E): N 122.100 122.100 124.714 -2.614 RESID 69 (E): HA 4.290 4.290 4.087 0.203 RESID 69 (E): CA 56.610 56.610 57.957 -1.347 RESID 69 (E): CB 30.330 30.330 29.951 0.379 RESID 69 (E): H 8.569 8.569 8.453 0.116 RESID 70 (A): N 123.300 123.300 126.714 -3.414 RESID 70 (A): HA 4.210 4.210 4.060 0.150 RESID 70 (A): CA 51.810 51.810 52.909 -1.099 RESID 70 (A): CB 19.700 19.700 18.573 1.127 RESID 70 (A): H 8.181 8.181 8.434 -0.253 RESID 71 (I): N 120.000 120.000 121.447 -1.447 RESID 71 (I): HA 4.070 4.070 4.244 -0.174 RESID 71 (I): CA 60.330 60.330 60.159 0.171 RESID 71 (I): CB 38.690 38.690 39.966 -1.276 RESID 71 (I): H 7.789 7.789 8.293 -0.504 RESID 72 (V): N 124.400 124.400 121.324 3.076 RESID 72 (V): HA 4.070 4.070 4.304 -0.234 RESID 72 (V): CA 61.640 61.640 61.490 0.149 RESID 72 (V): CB 32.690 32.690 32.272 0.418 RESID 72 (V): H 8.089 8.089 8.296 -0.207 RESID 73 (E): N 125.940 125.940 124.568 1.372 RESID 73 (E): HA 4.300 4.300 4.454 -0.154 RESID 73 (E): CA 56.610 56.610 56.503 0.107 RESID 73 (E): CB 30.710 30.710 30.862 -0.152 RESID 73 (E): H 8.464 8.464 8.542 -0.078 N HA C CA CB H RESID 14 (G): -2.328 ----- ----- 1.601 ----- -0.133 RESID 15 (V): -5.021 0.493 ----- -1.649 0.007 0.275 RESID 16 (A): 1.182 0.399 ----- 0.977 -0.409 0.037 RESID 17 (F): 3.901 -0.190 ----- 0.689 0.964 0.788 RESID 18 (Y): -1.564 0.055 ----- -1.624 1.431 0.059 RESID 19 (N): -4.859 -0.006 ----- -0.920 -0.179 -0.553 RESID 20 (Y): -2.309 0.005 ----- -0.170 -0.470 0.515 RESID 21 (D): 6.810 -0.147 ----- -0.012 -2.802 0.236 RESID 22 (A): 1.809 -0.402 ----- 0.055 0.972 -0.297 RESID 23 (R): -0.836 0.155 ----- -1.692 0.146 0.268 RESID 24 (G): -1.073 ----- ----- 0.684 ----- -0.406 RESID 25 (A): 0.602 -0.092 ----- 0.503 -0.311 0.210 RESID 26 (D): -5.433 -0.016 ----- -0.225 0.125 0.421 RESID 27 (E): 0.321 0.604 ----- -0.113 0.758 -0.014 RESID 28 (L): 0.733 0.071 ----- -1.363 -0.766 0.555 RESID 29 (S): -3.516 0.675 ----- -1.293 -0.136 -0.484 RESID 30 (L): 2.220 0.160 ----- -2.484 0.741 1.110 RESID 31 (Q): 3.813 0.349 ----- -1.408 -1.960 0.750 RESID 32 (I): 0.381 -0.999 ----- 1.947 0.194 -0.657 RESID 33 (G): 0.983 ----- ----- -0.522 ----- -0.338 RESID 34 (D): 1.639 -0.266 ----- 2.777 -1.488 1.052 RESID 35 (T): 2.476 -0.135 ----- 0.169 -2.093 0.181 RESID 36 (V): 0.521 0.737 ----- -2.839 -0.885 -0.055 RESID 37 (H): 2.770 -0.136 ----- -1.475 -2.074 -0.206 RESID 38 (I): -0.059 -0.791 ----- 0.613 0.037 -0.232 RESID 39 (L): -0.320 -0.450 ----- 0.433 -0.131 0.226 RESID 40 (E): -2.256 3.169 ----- ----- ----- ----- RESID 41 (T): 4.840 -0.523 ----- 0.027 -0.928 -0.259 RESID 43 (E): 2.594 0.038 ----- 1.178 -2.781 -0.284 RESID 44 (G): ----- ----- ----- 0.505 ----- ----- RESID 45 (W): 3.280 0.293 ----- ----- ----- 1.161 RESID 46 (Y): ----- 0.982 ----- -3.012 0.442 ----- RESID 47 (R): -4.027 -0.192 ----- 0.289 -1.680 -0.663 RESID 48 (G): 1.005 ----- ----- 0.384 ----- 0.106 RESID 49 (Y): -0.001 0.289 ----- -1.978 1.394 -0.255 RESID 50 (T): 1.124 0.820 ----- -1.646 -0.521 1.273 RESID 51 (L): 1.167 -0.131 ----- 0.683 -2.128 0.196 RESID 52 (R): -1.632 0.095 ----- -0.386 -0.356 0.454 RESID 53 (K): 5.371 0.152 ----- -0.960 0.030 -0.178 RESID 54 (K): 1.263 -0.164 ----- -0.064 -0.293 -0.237 RESID 55 (S): -4.190 -0.178 ----- -2.158 0.014 -0.406 RESID 56 (K): 0.897 0.412 ----- -0.945 1.744 -0.777 RESID 57 (K): 3.286 0.816 ----- -1.049 -0.309 0.806 RESID 58 (G): 1.972 ----- ----- 0.244 ----- 0.442 RESID 59 (I): -3.978 0.645 ----- 1.464 -1.224 0.461 RESID 60 (F): 3.053 -0.056 ----- -1.450 -2.272 0.144 RESID 61 (P): ----- -0.350 ----- 0.146 0.039 ----- RESID 62 (A): -2.807 -0.769 ----- -0.969 -0.671 -0.758 RESID 63 (S): -1.940 -0.259 ----- -0.810 -0.315 -0.333 RESID 64 (Y): 1.422 0.333 ----- -2.223 -1.575 -0.119 RESID 65 (I): 1.643 0.068 ----- -3.028 -0.550 0.326 RESID 66 (H): -1.627 0.004 ----- -1.676 -2.636 -0.097 RESID 67 (L): 0.808 -0.289 ----- -0.198 -0.952 0.245 RESID 68 (K): -1.834 0.083 ----- -0.160 -0.110 -0.488 RESID 69 (E): -2.614 0.203 ----- -1.347 0.379 0.116 RESID 70 (A): -3.414 0.150 ----- -1.099 1.127 -0.253 RESID 71 (I): -1.447 -0.174 ----- 0.171 -1.276 -0.504 RESID 72 (V): 3.076 -0.234 ----- 0.149 0.418 -0.207 RESID 73 (E): 1.372 -0.154 ----- 0.107 -0.152 -0.078 DATA CS_STAT_INFO N RMS: 2.747 ppm Count: 56 Average Difference: -0.165 +/- 2.767 ppm DATA CS_STAT_INFO HA RMS: 0.608 ppm Count: 54 Average Difference: -0.115 +/- 0.602 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.317 ppm Count: 58 Average Difference: 0.483 +/- 1.236 ppm DATA CS_STAT_INFO CB RMS: 1.186 ppm Count: 52 Average Difference: 0.436 +/- 1.113 ppm DATA CS_STAT_INFO HN RMS: 0.493 ppm Count: 55 Average Difference: -0.057 +/- 0.494 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 13 (Y): HA 5.560 5.560 4.558 1.002 RESID 13 (Y): CA 55.860 55.860 55.651 0.209 RESID 13 (Y): CB 42.440 42.440 40.328 2.112 RESID 14 (G): N 105.400 105.400 106.149 -0.749 RESID 14 (G): CA 45.240 45.240 43.734 1.506 RESID 14 (G): H 8.406 8.406 8.493 -0.087 RESID 15 (V): N 118.900 118.900 121.659 -2.759 RESID 15 (V): HA 5.330 5.330 4.966 0.364 RESID 15 (V): CA 59.210 59.210 59.625 -0.415 RESID 15 (V): CB 35.740 35.740 35.338 0.402 RESID 15 (V): H 8.854 8.854 8.167 0.687 RESID 16 (A): N 129.400 129.400 129.546 -0.146 RESID 16 (A): HA 5.000 5.000 4.778 0.222 RESID 16 (A): CA 52.000 52.000 51.666 0.334 RESID 16 (A): CB 19.330 19.330 20.278 -0.948 RESID 16 (A): H 9.112 9.112 9.066 0.046 RESID 17 (F): N 123.900 123.900 123.762 0.138 RESID 17 (F): HA 4.740 4.740 4.605 0.135 RESID 17 (F): CA 56.230 56.230 57.163 -0.933 RESID 17 (F): CB 40.000 40.000 40.756 -0.756 RESID 17 (F): H 8.785 8.785 8.579 0.206 RESID 18 (Y): N 118.100 118.100 118.803 -0.703 RESID 18 (Y): HA 4.490 4.490 4.465 0.025 RESID 18 (Y): CA 55.300 55.300 57.549 -2.249 RESID 18 (Y): CB 42.810 42.810 41.111 1.699 RESID 18 (Y): H 7.288 7.288 7.721 -0.433 RESID 19 (N): N 116.800 116.800 121.720 -4.920 RESID 19 (N): HA 4.710 4.710 5.135 -0.425 RESID 19 (N): CA 52.940 52.940 52.919 0.021 RESID 19 (N): CB 39.060 39.060 38.001 1.059 RESID 19 (N): H 8.122 8.122 8.808 -0.686 RESID 20 (Y): N 122.000 122.000 124.413 -2.413 RESID 20 (Y): HA 4.710 4.710 4.665 0.045 RESID 20 (Y): CA 57.720 57.720 58.347 -0.627 RESID 20 (Y): CB 42.250 42.250 41.762 0.488 RESID 20 (Y): H 8.994 8.994 8.513 0.481 RESID 21 (D): N 128.500 128.500 122.063 6.437 RESID 21 (D): HA 4.790 4.790 4.834 -0.044 RESID 21 (D): CA 52.370 52.370 52.774 -0.404 RESID 21 (D): CB 41.130 41.130 44.421 -3.291 RESID 21 (D): H 7.839 7.839 7.495 0.344 RESID 22 (A): N 125.200 125.200 123.106 2.094 RESID 22 (A): HA 4.050 4.050 4.739 -0.689 RESID 22 (A): CA 52.940 52.940 51.924 1.016 RESID 22 (A): CB 20.450 20.450 19.313 1.137 RESID 22 (A): H 8.107 8.107 8.437 -0.330 RESID 23 (R): N 122.200 122.200 125.721 -3.521 RESID 23 (R): HA 4.350 4.350 4.257 0.093 RESID 23 (R): CA 55.490 55.490 56.926 -1.437 RESID 23 (R): CB 30.700 30.700 30.771 -0.071 RESID 23 (R): H 8.889 8.889 8.921 -0.032 RESID 24 (G): N 105.200 105.200 105.915 -0.715 RESID 24 (G): CA 44.500 44.500 43.868 0.632 RESID 24 (G): H 7.267 7.267 7.654 -0.387 RESID 25 (A): N 122.200 122.200 121.224 0.976 RESID 25 (A): HA 4.160 4.160 4.249 -0.089 RESID 25 (A): CA 54.440 54.440 53.802 0.638 RESID 25 (A): CB 18.770 18.770 18.939 -0.169 RESID 25 (A): H 8.621 8.621 8.400 0.221 RESID 26 (D): N 114.700 114.700 116.436 -1.736 RESID 26 (D): HA 4.700 4.700 4.569 0.131 RESID 26 (D): CA 53.870 53.870 53.462 0.408 RESID 26 (D): CB 40.390 40.390 40.115 0.275 RESID 26 (D): H 8.949 8.949 8.383 0.566 RESID 27 (E): N 118.800 118.800 118.912 -0.112 RESID 27 (E): HA 5.220 5.220 5.003 0.217 RESID 27 (E): CA 54.930 54.930 55.188 -0.258 RESID 27 (E): CB 32.880 32.880 32.940 -0.060 RESID 27 (E): H 7.542 7.542 7.689 -0.147 RESID 28 (L): N 121.400 121.400 120.618 0.782 RESID 28 (L): HA 4.760 4.760 4.733 0.027 RESID 28 (L): CA 53.120 53.120 54.664 -1.544 RESID 28 (L): CB 44.500 44.500 45.480 -0.980 RESID 28 (L): H 8.897 8.897 8.158 0.739 RESID 29 (S): N 115.700 115.700 119.379 -3.679 RESID 29 (S): HA 5.030 5.030 4.536 0.494 RESID 29 (S): CA 58.470 58.470 59.784 -1.314 RESID 29 (S): CB 63.690 63.690 63.792 -0.102 RESID 29 (S): H 7.949 7.949 8.459 -0.510 RESID 30 (L): N 121.300 121.300 122.021 -0.721 RESID 30 (L): HA 4.800 4.800 4.667 0.133 RESID 30 (L): CA 52.940 52.940 55.156 -2.216 RESID 30 (L): CB 46.370 46.370 45.847 0.523 RESID 30 (L): H 9.503 9.503 8.807 0.696 RESID 31 (Q): N 123.100 123.100 122.147 0.953 RESID 31 (Q): HA 5.070 5.070 4.920 0.150 RESID 31 (Q): CA 52.940 52.940 54.036 -1.096 RESID 31 (Q): CB 31.190 31.190 32.305 -1.115 RESID 31 (Q): H 9.152 9.152 8.341 0.811 RESID 32 (I): N 120.800 120.800 120.515 0.285 RESID 32 (I): HA 3.030 3.030 3.766 -0.736 RESID 32 (I): CA 64.250 64.250 62.405 1.845 RESID 32 (I): CB 37.940 37.940 37.475 0.465 RESID 32 (I): H 8.019 8.019 8.142 -0.123 RESID 33 (G): N 115.700 115.700 113.934 1.766 RESID 33 (G): CA 44.500 44.500 44.950 -0.450 RESID 33 (G): H 8.777 8.777 8.586 0.191 RESID 34 (D): N 122.300 122.300 121.467 0.833 RESID 34 (D): HA 4.640 4.640 5.001 -0.361 RESID 34 (D): CA 55.860 55.860 53.902 1.958 RESID 34 (D): CB 41.310 41.310 42.028 -0.717 RESID 34 (D): H 8.690 8.690 7.626 1.064 RESID 35 (T): N 117.900 117.900 114.662 3.238 RESID 35 (T): HA 5.160 5.160 5.317 -0.157 RESID 35 (T): CA 61.450 61.450 60.839 0.611 RESID 35 (T): CB 69.090 69.090 70.878 -1.788 RESID 35 (T): H 8.389 8.389 8.241 0.148 RESID 36 (V): N 118.200 118.200 116.101 2.099 RESID 36 (V): HA 5.100 5.100 4.404 0.696 RESID 36 (V): CA 57.910 57.910 60.095 -2.185 RESID 36 (V): CB 34.190 34.190 34.702 -0.512 RESID 36 (V): H 9.019 9.019 8.994 0.025 RESID 37 (H): N 122.100 122.100 119.748 2.352 RESID 37 (H): HA 4.840 4.840 4.950 -0.110 RESID 37 (H): CA 52.560 52.560 54.275 -1.715 RESID 37 (H): CB 31.260 31.260 33.227 -1.967 RESID 37 (H): H 8.489 8.489 8.664 -0.175 RESID 38 (I): N 126.400 126.400 126.615 -0.215 RESID 38 (I): HA 3.780 3.780 4.369 -0.589 RESID 38 (I): CA 61.640 61.640 61.499 0.141 RESID 38 (I): CB 38.880 38.880 38.414 0.466 RESID 38 (I): H 8.636 8.636 8.769 -0.133 RESID 39 (L): N 126.000 126.000 126.204 -0.204 RESID 39 (L): HA 4.400 4.400 4.977 -0.577 RESID 39 (L): CA 55.490 55.490 55.619 -0.129 RESID 39 (L): CB 43.750 43.750 44.422 -0.672 RESID 39 (L): H 9.162 9.162 8.758 0.404 RESID 40 (E): N 115.100 115.100 118.104 -3.004 RESID 40 (E): HA 7.895 7.895 4.778 3.117 RESID 41 (T): N 116.400 116.400 113.190 3.210 RESID 41 (T): HA 4.270 4.270 5.037 -0.767 RESID 41 (T): CA 60.890 60.890 61.081 -0.191 RESID 41 (T): CB 69.650 69.650 70.510 -0.860 RESID 41 (T): H 8.162 8.162 8.523 -0.361 RESID 43 (E): N 123.300 123.300 123.399 -0.099 RESID 43 (E): HA 4.270 4.270 3.702 0.568 RESID 43 (E): CA 57.350 57.350 56.883 0.467 RESID 43 (E): CB 26.790 26.790 28.348 -1.558 RESID 43 (E): H 8.108 8.108 8.941 -0.833 RESID 44 (G): CA 45.440 45.440 45.373 0.067 RESID 45 (W): N 124.100 124.100 118.406 5.694 RESID 45 (W): HA 4.690 4.690 4.812 -0.122 RESID 45 (W): H 8.590 8.590 7.250 1.340 RESID 46 (Y): HA 5.600 5.600 4.730 0.870 RESID 46 (Y): CA 54.060 54.060 56.608 -2.548 RESID 46 (Y): CB 42.060 42.060 39.379 2.682 RESID 47 (R): N 118.100 118.100 122.390 -4.290 RESID 47 (R): HA 5.070 5.070 4.854 0.216 RESID 47 (R): CA 54.060 54.060 53.901 0.159 RESID 47 (R): CB 33.250 33.250 34.622 -1.372 RESID 47 (R): H 8.495 8.495 8.809 -0.314 RESID 48 (G): N 114.000 114.000 111.842 2.158 RESID 48 (G): CA 46.560 46.560 46.423 0.137 RESID 48 (G): H 9.183 9.183 9.140 0.043 RESID 49 (Y): N 116.200 116.200 117.633 -1.433 RESID 49 (Y): HA 5.380 5.380 5.171 0.209 RESID 49 (Y): CA 55.110 55.110 56.883 -1.773 RESID 49 (Y): CB 40.750 40.750 39.899 0.851 RESID 49 (Y): H 8.199 8.199 8.408 -0.209 RESID 50 (T): N 112.200 112.200 111.106 1.094 RESID 50 (T): HA 5.120 5.120 4.257 0.863 RESID 50 (T): CA 59.770 59.770 61.181 -1.411 RESID 50 (T): CB 69.460 69.460 69.911 -0.451 RESID 50 (T): H 9.436 9.436 8.390 1.046 RESID 51 (L): N 121.300 121.300 120.004 1.296 RESID 51 (L): HA 4.230 4.230 4.345 -0.115 RESID 51 (L): CA 56.790 56.790 55.446 1.344 RESID 51 (L): CB 40.000 40.000 41.989 -1.989 RESID 51 (L): H 8.313 8.313 8.294 0.019 RESID 52 (R): N 116.600 116.600 118.370 -1.770 RESID 52 (R): HA 4.250 4.250 4.128 0.122 RESID 52 (R): CA 57.350 57.350 57.259 0.091 RESID 52 (R): CB 30.510 30.510 30.635 -0.125 RESID 52 (R): H 8.053 8.053 7.818 0.235 RESID 53 (K): N 122.600 122.600 118.118 4.482 RESID 53 (K): HA 4.620 4.620 4.481 0.139 RESID 53 (K): CA 54.620 54.620 55.731 -1.111 RESID 53 (K): CB 32.310 32.310 34.547 -2.236 RESID 53 (K): H 7.655 7.655 7.499 0.156 RESID 54 (K): N 124.900 124.900 123.899 1.001 RESID 54 (K): HA 4.090 4.090 4.208 -0.118 RESID 54 (K): CA 58.470 58.470 57.991 0.479 RESID 54 (K): CB 32.130 32.130 32.690 -0.560 RESID 54 (K): H 8.499 8.499 8.685 -0.186 RESID 55 (S): N 110.100 110.100 114.538 -4.438 RESID 55 (S): HA 4.140 4.140 4.282 -0.142 RESID 55 (S): CA 58.470 58.470 59.776 -1.306 RESID 55 (S): CB 63.310 63.310 63.161 0.149 RESID 55 (S): H 7.862 7.862 7.968 -0.106 RESID 56 (K): N 124.000 124.000 120.805 3.195 RESID 56 (K): HA 4.700 4.700 4.437 0.263 RESID 56 (K): CA 54.810 54.810 55.787 -0.977 RESID 56 (K): CB 33.250 33.250 33.344 -0.094 RESID 56 (K): H 7.481 7.481 7.927 -0.446 RESID 57 (K): N 125.700 125.700 121.853 3.847 RESID 57 (K): HA 5.330 5.330 4.707 0.623 RESID 57 (K): CA 54.620 54.620 54.871 -0.251 RESID 57 (K): CB 34.240 34.240 36.798 -2.558 RESID 57 (K): H 8.475 8.475 8.453 0.022 RESID 58 (G): N 109.400 109.400 107.674 1.726 RESID 58 (G): CA 45.620 45.620 45.353 0.266 RESID 58 (G): H 9.073 9.073 8.486 0.587 RESID 59 (I): N 113.900 113.900 120.259 -6.359 RESID 59 (I): HA 6.000 6.000 5.041 0.959 RESID 59 (I): CA 59.590 59.590 59.492 0.098 RESID 59 (I): CB 41.140 41.140 42.464 -1.324 RESID 59 (I): H 8.628 8.628 8.284 0.344 RESID 60 (F): N 116.900 116.900 117.355 -0.455 RESID 60 (F): HA 5.120 5.120 5.070 0.050 RESID 60 (F): CA 54.060 54.060 55.035 -0.975 RESID 60 (F): CB 37.190 37.190 39.934 -2.744 RESID 60 (F): H 8.724 8.724 8.718 0.006 RESID 61 (P): HA 3.480 3.480 3.278 0.202 RESID 61 (P): CA 62.200 62.200 62.348 -0.148 RESID 61 (P): CB 31.190 31.190 31.017 0.173 RESID 62 (A): N 124.600 124.600 126.755 -2.155 RESID 62 (A): HA 3.720 3.720 3.940 -0.220 RESID 62 (A): CA 54.370 54.370 54.241 0.129 RESID 62 (A): CB 17.650 17.650 17.888 -0.238 RESID 62 (A): H 7.898 7.898 8.198 -0.300 RESID 63 (S): N 109.700 109.700 112.338 -2.638 RESID 63 (S): HA 4.200 4.200 4.240 -0.040 RESID 63 (S): CA 59.400 59.400 60.399 -0.999 RESID 63 (S): CB 62.380 62.380 63.239 -0.859 RESID 63 (S): H 8.030 8.030 7.886 0.144 RESID 64 (Y): N 120.300 120.300 118.584 1.716 RESID 64 (Y): HA 4.260 4.260 4.520 -0.260 RESID 64 (Y): CA 57.720 57.720 58.829 -1.109 RESID 64 (Y): CB 37.560 37.560 38.341 -0.781 RESID 64 (Y): H 7.124 7.124 7.717 -0.593 RESID 65 (I): N 118.000 118.000 116.120 1.880 RESID 65 (I): HA 4.830 4.830 4.887 -0.057 RESID 65 (I): CA 56.980 56.980 59.121 -2.141 RESID 65 (I): CB 39.630 39.630 39.017 0.614 RESID 65 (I): H 7.671 7.671 7.469 0.202 RESID 66 (H): N 124.500 124.500 123.070 1.430 RESID 66 (H): HA 5.130 5.130 4.807 0.323 RESID 66 (H): CA 53.060 53.060 54.851 -1.791 RESID 66 (H): CB 30.510 30.510 32.898 -2.389 RESID 66 (H): H 9.159 9.159 8.626 0.533 RESID 67 (L): N 127.400 127.400 126.513 0.887 RESID 67 (L): HA 4.560 4.560 4.720 -0.160 RESID 67 (L): CA 55.300 55.300 55.339 -0.039 RESID 67 (L): CB 42.060 42.060 42.979 -0.919 RESID 67 (L): H 8.979 8.979 8.714 0.265 RESID 68 (K): N 121.900 121.900 122.340 -0.440 RESID 68 (K): HA 4.490 4.490 4.434 0.056 RESID 68 (K): CA 55.110 55.110 55.220 -0.110 RESID 68 (K): CB 34.610 34.610 34.485 0.125 RESID 68 (K): H 8.499 8.499 9.093 -0.594 RESID 69 (E): N 122.100 122.100 122.222 -0.122 RESID 69 (E): HA 4.290 4.290 3.979 0.311 RESID 69 (E): CA 56.610 56.610 57.095 -0.485 RESID 69 (E): CB 30.330 30.330 28.036 2.294 RESID 69 (E): H 8.569 8.569 8.638 -0.069 RESID 70 (A): N 123.300 123.300 124.898 -1.598 RESID 70 (A): HA 4.210 4.210 4.051 0.159 RESID 70 (A): CA 51.810 51.810 52.426 -0.616 RESID 70 (A): CB 19.700 19.700 18.839 0.861 RESID 70 (A): H 8.181 8.181 7.871 0.310 RESID 71 (I): N 120.000 120.000 122.585 -2.585 RESID 71 (I): HA 4.070 4.070 4.155 -0.085 RESID 71 (I): CA 60.330 60.330 61.407 -1.077 RESID 71 (I): CB 38.690 38.690 38.831 -0.141 RESID 71 (I): H 7.789 7.789 8.537 -0.748 RESID 72 (V): N 124.400 124.400 120.147 4.253 RESID 72 (V): HA 4.070 4.070 4.389 -0.319 RESID 72 (V): CA 61.640 61.640 61.434 0.206 RESID 72 (V): CB 32.690 32.690 33.618 -0.928 RESID 72 (V): H 8.089 8.089 8.101 -0.012 RESID 73 (E): N 125.940 125.940 120.006 5.934 RESID 73 (E): HA 4.300 4.300 4.831 -0.531 RESID 73 (E): CA 56.610 56.610 55.533 1.077 RESID 73 (E): CB 30.710 30.710 33.143 -2.433 RESID 73 (E): H 8.464 8.464 8.873 -0.409 N HA C CA CB H RESID 14 (G): -0.749 ----- ----- 1.506 ----- -0.087 RESID 15 (V): -2.759 0.364 ----- -0.415 0.402 0.687 RESID 16 (A): -0.146 0.222 ----- 0.334 -0.948 0.046 RESID 17 (F): 0.138 0.135 ----- -0.933 -0.756 0.206 RESID 18 (Y): -0.703 0.025 ----- -2.249 1.699 -0.433 RESID 19 (N): -4.920 -0.425 ----- 0.021 1.059 -0.686 RESID 20 (Y): -2.413 0.045 ----- -0.627 0.488 0.481 RESID 21 (D): 6.437 -0.044 ----- -0.404 -3.291 0.344 RESID 22 (A): 2.094 -0.689 ----- 1.016 1.137 -0.330 RESID 23 (R): -3.521 0.093 ----- -1.437 -0.071 -0.032 RESID 24 (G): -0.715 ----- ----- 0.632 ----- -0.387 RESID 25 (A): 0.976 -0.089 ----- 0.638 -0.169 0.221 RESID 26 (D): -1.736 0.131 ----- 0.408 0.275 0.566 RESID 27 (E): -0.112 0.217 ----- -0.258 -0.060 -0.147 RESID 28 (L): 0.782 0.027 ----- -1.544 -0.980 0.739 RESID 29 (S): -3.679 0.494 ----- -1.314 -0.102 -0.510 RESID 30 (L): -0.721 0.133 ----- -2.216 0.523 0.696 RESID 31 (Q): 0.953 0.150 ----- -1.096 -1.115 0.811 RESID 32 (I): 0.285 -0.736 ----- 1.845 0.465 -0.123 RESID 33 (G): 1.766 ----- ----- -0.450 ----- 0.191 RESID 34 (D): 0.833 -0.361 ----- 1.958 -0.717 1.064 RESID 35 (T): 3.238 -0.157 ----- 0.611 -1.788 0.148 RESID 36 (V): 2.099 0.696 ----- -2.185 -0.512 0.025 RESID 37 (H): 2.352 -0.110 ----- -1.715 -1.967 -0.175 RESID 38 (I): -0.215 -0.589 ----- 0.141 0.466 -0.133 RESID 39 (L): -0.204 -0.577 ----- -0.129 -0.672 0.404 RESID 40 (E): -3.004 3.117 ----- ----- ----- ----- RESID 41 (T): 3.210 -0.767 ----- -0.191 -0.860 -0.361 RESID 43 (E): -0.099 0.568 ----- 0.467 -1.558 -0.833 RESID 44 (G): ----- ----- ----- 0.067 ----- ----- RESID 45 (W): 5.694 -0.122 ----- ----- ----- 1.340 RESID 46 (Y): ----- 0.870 ----- -2.548 2.682 ----- RESID 47 (R): -4.290 0.216 ----- 0.159 -1.372 -0.314 RESID 48 (G): 2.158 ----- ----- 0.137 ----- 0.043 RESID 49 (Y): -1.433 0.209 ----- -1.773 0.851 -0.209 RESID 50 (T): 1.094 0.863 ----- -1.411 -0.451 1.046 RESID 51 (L): 1.296 -0.115 ----- 1.344 -1.989 0.019 RESID 52 (R): -1.770 0.122 ----- 0.091 -0.125 0.235 RESID 53 (K): 4.482 0.139 ----- -1.111 -2.236 0.156 RESID 54 (K): 1.001 -0.118 ----- 0.479 -0.560 -0.186 RESID 55 (S): -4.438 -0.142 ----- -1.306 0.149 -0.106 RESID 56 (K): 3.195 0.263 ----- -0.977 -0.094 -0.446 RESID 57 (K): 3.847 0.623 ----- -0.251 -2.558 0.022 RESID 58 (G): 1.726 ----- ----- 0.266 ----- 0.587 RESID 59 (I): -6.359 0.959 ----- 0.098 -1.324 0.344 RESID 60 (F): -0.455 0.050 ----- -0.975 -2.744 0.006 RESID 61 (P): ----- 0.202 ----- -0.148 0.173 ----- RESID 62 (A): -2.155 -0.220 ----- 0.129 -0.238 -0.300 RESID 63 (S): -2.638 -0.040 ----- -0.999 -0.859 0.144 RESID 64 (Y): 1.716 -0.260 ----- -1.109 -0.781 -0.593 RESID 65 (I): 1.880 -0.057 ----- -2.141 0.614 0.202 RESID 66 (H): 1.430 0.323 ----- -1.791 -2.389 0.533 RESID 67 (L): 0.887 -0.160 ----- -0.039 -0.919 0.265 RESID 68 (K): -0.440 0.056 ----- -0.110 0.125 -0.594 RESID 69 (E): -0.122 0.311 ----- -0.485 2.294 -0.069 RESID 70 (A): -1.598 0.159 ----- -0.616 0.861 0.310 RESID 71 (I): -2.585 -0.085 ----- -1.077 -0.141 -0.748 RESID 72 (V): 4.253 -0.319 ----- 0.206 -0.928 -0.012 RESID 73 (E): 5.934 -0.531 ----- 1.077 -2.433 -0.409 DATA CS_STAT_INFO N RMS: 2.730 ppm Count: 56 Average Difference: -0.210 +/- 2.747 ppm DATA CS_STAT_INFO HA RMS: 0.587 ppm Count: 54 Average Difference: -0.112 +/- 0.581 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.107 ppm Count: 58 Average Difference: 0.383 +/- 1.047 ppm DATA CS_STAT_INFO CB RMS: 1.339 ppm Count: 52 Average Difference: 0.410 +/- 1.287 ppm DATA CS_STAT_INFO HN RMS: 0.472 ppm Count: 55 Average Difference: -0.067 +/- 0.471 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 13 (Y): HA 5.560 5.560 4.558 1.002 RESID 13 (Y): CA 55.860 55.860 57.350 -1.490 RESID 13 (Y): CB 42.440 42.440 43.120 -0.680 RESID 14 (G): N 105.400 105.400 107.196 -1.796 RESID 14 (G): CA 45.240 45.240 43.415 1.825 RESID 14 (G): H 8.406 8.406 8.626 -0.220 RESID 15 (V): N 118.900 118.900 120.796 -1.896 RESID 15 (V): HA 5.330 5.330 4.790 0.540 RESID 15 (V): CA 59.210 59.210 60.592 -1.382 RESID 15 (V): CB 35.740 35.740 36.291 -0.551 RESID 15 (V): H 8.854 8.854 8.271 0.583 RESID 16 (A): N 129.400 129.400 127.300 2.100 RESID 16 (A): HA 5.000 5.000 5.095 -0.095 RESID 16 (A): CA 52.000 52.000 50.526 1.474 RESID 16 (A): CB 19.330 19.330 21.071 -1.741 RESID 16 (A): H 9.112 9.112 9.133 -0.021 RESID 17 (F): N 123.900 123.900 124.232 -0.332 RESID 17 (F): HA 4.740 4.740 4.725 0.015 RESID 17 (F): CA 56.230 56.230 57.324 -1.094 RESID 17 (F): CB 40.000 40.000 39.656 0.344 RESID 17 (F): H 8.785 8.785 8.445 0.340 RESID 18 (Y): N 118.100 118.100 118.200 -0.100 RESID 18 (Y): HA 4.490 4.490 4.479 0.011 RESID 18 (Y): CA 55.300 55.300 57.334 -2.034 RESID 18 (Y): CB 42.810 42.810 42.191 0.619 RESID 18 (Y): H 7.288 7.288 7.526 -0.238 RESID 19 (N): N 116.800 116.800 120.333 -3.533 RESID 19 (N): HA 4.710 4.710 4.927 -0.217 RESID 19 (N): CA 52.940 52.940 53.364 -0.424 RESID 19 (N): CB 39.060 39.060 39.022 0.038 RESID 19 (N): H 8.122 8.122 8.820 -0.698 RESID 20 (Y): N 122.000 122.000 123.898 -1.898 RESID 20 (Y): HA 4.710 4.710 4.520 0.190 RESID 20 (Y): CA 57.720 57.720 57.798 -0.078 RESID 20 (Y): CB 42.250 42.250 42.624 -0.374 RESID 20 (Y): H 8.994 8.994 8.627 0.367 RESID 21 (D): N 128.500 128.500 120.767 7.733 RESID 21 (D): HA 4.790 4.790 4.873 -0.083 RESID 21 (D): CA 52.370 52.370 52.135 0.235 RESID 21 (D): CB 41.130 41.130 43.937 -2.807 RESID 21 (D): H 7.839 7.839 7.829 0.010 RESID 22 (A): N 125.200 125.200 123.370 1.830 RESID 22 (A): HA 4.050 4.050 4.460 -0.410 RESID 22 (A): CA 52.940 52.940 53.204 -0.264 RESID 22 (A): CB 20.450 20.450 19.642 0.808 RESID 22 (A): H 8.107 8.107 8.374 -0.267 RESID 23 (R): N 122.200 122.200 120.955 1.245 RESID 23 (R): HA 4.350 4.350 4.522 -0.172 RESID 23 (R): CA 55.490 55.490 55.464 0.026 RESID 23 (R): CB 30.700 30.700 29.992 0.708 RESID 23 (R): H 8.889 8.889 8.742 0.147 RESID 24 (G): N 105.200 105.200 107.522 -2.322 RESID 24 (G): CA 44.500 44.500 45.338 -0.838 RESID 24 (G): H 7.267 7.267 7.562 -0.295 RESID 25 (A): N 122.200 122.200 122.303 -0.103 RESID 25 (A): HA 4.160 4.160 4.271 -0.111 RESID 25 (A): CA 54.440 54.440 54.045 0.395 RESID 25 (A): CB 18.770 18.770 18.878 -0.108 RESID 25 (A): H 8.621 8.621 8.478 0.143 RESID 26 (D): N 114.700 114.700 118.675 -3.975 RESID 26 (D): HA 4.700 4.700 4.691 0.009 RESID 26 (D): CA 53.870 53.870 53.917 -0.047 RESID 26 (D): CB 40.390 40.390 40.445 -0.055 RESID 26 (D): H 8.949 8.949 8.461 0.488 RESID 27 (E): N 118.800 118.800 119.527 -0.727 RESID 27 (E): HA 5.220 5.220 4.620 0.600 RESID 27 (E): CA 54.930 54.930 55.009 -0.079 RESID 27 (E): CB 32.880 32.880 31.671 1.209 RESID 27 (E): H 7.542 7.542 7.529 0.013 RESID 28 (L): N 121.400 121.400 120.807 0.593 RESID 28 (L): HA 4.760 4.760 4.743 0.017 RESID 28 (L): CA 53.120 53.120 54.126 -1.006 RESID 28 (L): CB 44.500 44.500 46.070 -1.570 RESID 28 (L): H 8.897 8.897 8.236 0.661 RESID 29 (S): N 115.700 115.700 118.468 -2.768 RESID 29 (S): HA 5.030 5.030 5.069 -0.039 RESID 29 (S): CA 58.470 58.470 58.049 0.421 RESID 29 (S): CB 63.690 63.690 63.970 -0.280 RESID 29 (S): H 7.949 7.949 8.454 -0.505 RESID 30 (L): N 121.300 121.300 120.221 1.079 RESID 30 (L): HA 4.800 4.800 4.688 0.112 RESID 30 (L): CA 52.940 52.940 55.203 -2.263 RESID 30 (L): CB 46.370 46.370 45.452 0.918 RESID 30 (L): H 9.503 9.503 8.831 0.672 RESID 31 (Q): N 123.100 123.100 121.172 1.928 RESID 31 (Q): HA 5.070 5.070 4.628 0.442 RESID 31 (Q): CA 52.940 52.940 54.335 -1.395 RESID 31 (Q): CB 31.190 31.190 33.585 -2.395 RESID 31 (Q): H 9.152 9.152 8.433 0.719 RESID 32 (I): N 120.800 120.800 121.044 -0.244 RESID 32 (I): HA 3.030 3.030 4.034 -1.004 RESID 32 (I): CA 64.250 64.250 61.754 2.496 RESID 32 (I): CB 37.940 37.940 37.587 0.353 RESID 32 (I): H 8.019 8.019 8.635 -0.616 RESID 33 (G): N 115.700 115.700 113.955 1.745 RESID 33 (G): CA 44.500 44.500 44.912 -0.412 RESID 33 (G): H 8.777 8.777 8.614 0.163 RESID 34 (D): N 122.300 122.300 122.230 0.070 RESID 34 (D): HA 4.640 4.640 4.925 -0.285 RESID 34 (D): CA 55.860 55.860 53.452 2.408 RESID 34 (D): CB 41.310 41.310 42.151 -0.841 RESID 34 (D): H 8.690 8.690 7.670 1.020 RESID 35 (T): N 117.900 117.900 115.886 2.014 RESID 35 (T): HA 5.160 5.160 5.176 -0.016 RESID 35 (T): CA 61.450 61.450 61.663 -0.214 RESID 35 (T): CB 69.090 69.090 70.697 -1.607 RESID 35 (T): H 8.389 8.389 8.348 0.041 RESID 36 (V): N 118.200 118.200 116.443 1.757 RESID 36 (V): HA 5.100 5.100 4.785 0.315 RESID 36 (V): CA 57.910 57.910 59.625 -1.715 RESID 36 (V): CB 34.190 34.190 35.346 -1.156 RESID 36 (V): H 9.019 9.019 8.886 0.133 RESID 37 (H): N 122.100 122.100 119.148 2.952 RESID 37 (H): HA 4.840 4.840 4.993 -0.153 RESID 37 (H): CA 52.560 52.560 53.962 -1.402 RESID 37 (H): CB 31.260 31.260 33.103 -1.843 RESID 37 (H): H 8.489 8.489 8.220 0.269 RESID 38 (I): N 126.400 126.400 126.020 0.380 RESID 38 (I): HA 3.780 3.780 4.466 -0.686 RESID 38 (I): CA 61.640 61.640 60.730 0.910 RESID 38 (I): CB 38.880 38.880 39.134 -0.254 RESID 38 (I): H 8.636 8.636 8.941 -0.305 RESID 39 (L): N 126.000 126.000 124.366 1.634 RESID 39 (L): HA 4.400 4.400 4.733 -0.333 RESID 39 (L): CA 55.490 55.490 55.155 0.335 RESID 39 (L): CB 43.750 43.750 44.376 -0.625 RESID 39 (L): H 9.162 9.162 8.995 0.167 RESID 40 (E): N 115.100 115.100 117.654 -2.554 RESID 40 (E): HA 7.895 7.895 4.680 3.215 RESID 41 (T): N 116.400 116.400 111.523 4.877 RESID 41 (T): HA 4.270 4.270 4.655 -0.385 RESID 41 (T): CA 60.890 60.890 60.276 0.614 RESID 41 (T): CB 69.650 69.650 70.274 -0.624 RESID 41 (T): H 8.162 8.162 8.221 -0.059 RESID 43 (E): N 123.300 123.300 120.020 3.280 RESID 43 (E): HA 4.270 4.270 4.339 -0.069 RESID 43 (E): CA 57.350 57.350 55.597 1.753 RESID 43 (E): CB 26.790 26.790 29.086 -2.296 RESID 43 (E): H 8.108 8.108 8.345 -0.237 RESID 44 (G): CA 45.440 45.440 45.238 0.202 RESID 45 (W): N 124.100 124.100 121.314 2.786 RESID 45 (W): HA 4.690 4.690 4.610 0.080 RESID 45 (W): H 8.590 8.590 7.221 1.369 RESID 46 (Y): HA 5.600 5.600 4.688 0.912 RESID 46 (Y): CA 54.060 54.060 57.213 -3.153 RESID 46 (Y): CB 42.060 42.060 39.795 2.265 RESID 47 (R): N 118.100 118.100 122.540 -4.440 RESID 47 (R): HA 5.070 5.070 4.861 0.209 RESID 47 (R): CA 54.060 54.060 54.243 -0.183 RESID 47 (R): CB 33.250 33.250 34.435 -1.185 RESID 47 (R): H 8.495 8.495 9.005 -0.510 RESID 48 (G): N 114.000 114.000 111.867 2.133 RESID 48 (G): CA 46.560 46.560 46.129 0.431 RESID 48 (G): H 9.183 9.183 9.104 0.079 RESID 49 (Y): N 116.200 116.200 117.171 -0.971 RESID 49 (Y): HA 5.380 5.380 5.124 0.256 RESID 49 (Y): CA 55.110 55.110 56.934 -1.824 RESID 49 (Y): CB 40.750 40.750 39.681 1.069 RESID 49 (Y): H 8.199 8.199 8.423 -0.224 RESID 50 (T): N 112.200 112.200 112.350 -0.150 RESID 50 (T): HA 5.120 5.120 4.184 0.936 RESID 50 (T): CA 59.770 59.770 61.928 -2.158 RESID 50 (T): CB 69.460 69.460 69.788 -0.328 RESID 50 (T): H 9.436 9.436 8.669 0.767 RESID 51 (L): N 121.300 121.300 120.105 1.195 RESID 51 (L): HA 4.230 4.230 4.303 -0.073 RESID 51 (L): CA 56.790 56.790 55.633 1.157 RESID 51 (L): CB 40.000 40.000 41.986 -1.986 RESID 51 (L): H 8.313 8.313 8.084 0.229 RESID 52 (R): N 116.600 116.600 117.925 -1.325 RESID 52 (R): HA 4.250 4.250 4.134 0.116 RESID 52 (R): CA 57.350 57.350 57.555 -0.205 RESID 52 (R): CB 30.510 30.510 30.585 -0.075 RESID 52 (R): H 8.053 8.053 7.768 0.285 RESID 53 (K): N 122.600 122.600 117.654 4.946 RESID 53 (K): HA 4.620 4.620 4.571 0.049 RESID 53 (K): CA 54.620 54.620 55.123 -0.503 RESID 53 (K): CB 32.310 32.310 33.498 -1.188 RESID 53 (K): H 7.655 7.655 7.450 0.205 RESID 54 (K): N 124.900 124.900 123.788 1.112 RESID 54 (K): HA 4.090 4.090 4.483 -0.393 RESID 54 (K): CA 58.470 58.470 57.910 0.560 RESID 54 (K): CB 32.130 32.130 32.589 -0.459 RESID 54 (K): H 8.499 8.499 8.708 -0.209 RESID 55 (S): N 110.100 110.100 113.277 -3.177 RESID 55 (S): HA 4.140 4.140 4.326 -0.186 RESID 55 (S): CA 58.470 58.470 59.820 -1.350 RESID 55 (S): CB 63.310 63.310 63.311 -0.001 RESID 55 (S): H 7.862 7.862 8.018 -0.156 RESID 56 (K): N 124.000 124.000 122.105 1.895 RESID 56 (K): HA 4.700 4.700 4.481 0.219 RESID 56 (K): CA 54.810 54.810 55.153 -0.343 RESID 56 (K): CB 33.250 33.250 32.991 0.259 RESID 56 (K): H 7.481 7.481 7.379 0.102 RESID 57 (K): N 125.700 125.700 123.220 2.480 RESID 57 (K): HA 5.330 5.330 4.497 0.833 RESID 57 (K): CA 54.620 54.620 55.928 -1.308 RESID 57 (K): CB 34.240 34.240 34.022 0.218 RESID 57 (K): H 8.475 8.475 8.295 0.180 RESID 58 (G): N 109.400 109.400 106.959 2.441 RESID 58 (G): CA 45.620 45.620 45.479 0.141 RESID 58 (G): H 9.073 9.073 8.759 0.314 RESID 59 (I): N 113.900 113.900 116.788 -2.888 RESID 59 (I): HA 6.000 6.000 5.111 0.889 RESID 59 (I): CA 59.590 59.590 59.039 0.551 RESID 59 (I): CB 41.140 41.140 42.223 -1.083 RESID 59 (I): H 8.628 8.628 8.306 0.322 RESID 60 (F): N 116.900 116.900 113.995 2.905 RESID 60 (F): HA 5.120 5.120 5.251 -0.131 RESID 60 (F): CA 54.060 54.060 55.083 -1.023 RESID 60 (F): CB 37.190 37.190 39.979 -2.789 RESID 60 (F): H 8.724 8.724 8.698 0.026 RESID 61 (P): HA 3.480 3.480 3.453 0.027 RESID 61 (P): CA 62.200 62.200 62.598 -0.398 RESID 61 (P): CB 31.190 31.190 31.157 0.033 RESID 62 (A): N 124.600 124.600 126.571 -1.971 RESID 62 (A): HA 3.720 3.720 4.199 -0.479 RESID 62 (A): CA 54.370 54.370 54.618 -0.248 RESID 62 (A): CB 17.650 17.650 18.423 -0.773 RESID 62 (A): H 7.898 7.898 8.160 -0.262 RESID 63 (S): N 109.700 109.700 112.878 -3.178 RESID 63 (S): HA 4.200 4.200 4.330 -0.130 RESID 63 (S): CA 59.400 59.400 59.765 -0.365 RESID 63 (S): CB 62.380 62.380 63.022 -0.641 RESID 63 (S): H 8.030 8.030 8.375 -0.345 RESID 64 (Y): N 120.300 120.300 119.043 1.257 RESID 64 (Y): HA 4.260 4.260 4.688 -0.428 RESID 64 (Y): CA 57.720 57.720 56.926 0.794 RESID 64 (Y): CB 37.560 37.560 37.834 -0.274 RESID 64 (Y): H 7.124 7.124 7.460 -0.336 RESID 65 (I): N 118.000 118.000 118.061 -0.061 RESID 65 (I): HA 4.830 4.830 5.198 -0.368 RESID 65 (I): CA 56.980 56.980 59.036 -2.056 RESID 65 (I): CB 39.630 39.630 42.455 -2.825 RESID 65 (I): H 7.671 7.671 7.402 0.269 RESID 66 (H): N 124.500 124.500 121.978 2.522 RESID 66 (H): HA 5.130 5.130 4.898 0.232 RESID 66 (H): CA 53.060 53.060 54.802 -1.742 RESID 66 (H): CB 30.510 30.510 33.736 -3.226 RESID 66 (H): H 9.159 9.159 8.956 0.203 RESID 67 (L): N 127.400 127.400 126.249 1.151 RESID 67 (L): HA 4.560 4.560 4.730 -0.170 RESID 67 (L): CA 55.300 55.300 54.838 0.462 RESID 67 (L): CB 42.060 42.060 42.934 -0.875 RESID 67 (L): H 8.979 8.979 8.664 0.315 RESID 68 (K): N 121.900 121.900 124.459 -2.559 RESID 68 (K): HA 4.490 4.490 4.571 -0.081 RESID 68 (K): CA 55.110 55.110 55.313 -0.203 RESID 68 (K): CB 34.610 34.610 33.419 1.191 RESID 68 (K): H 8.499 8.499 8.782 -0.283 RESID 69 (E): N 122.100 122.100 121.575 0.525 RESID 69 (E): HA 4.290 4.290 4.021 0.269 RESID 69 (E): CA 56.610 56.610 56.997 -0.387 RESID 69 (E): CB 30.330 30.330 29.545 0.785 RESID 69 (E): H 8.569 8.569 8.135 0.434 RESID 70 (A): N 123.300 123.300 122.832 0.468 RESID 70 (A): HA 4.210 4.210 4.048 0.162 RESID 70 (A): CA 51.810 51.810 52.450 -0.640 RESID 70 (A): CB 19.700 19.700 17.891 1.809 RESID 70 (A): H 8.181 8.181 8.606 -0.425 RESID 71 (I): N 120.000 120.000 115.702 4.298 RESID 71 (I): HA 4.070 4.070 4.138 -0.068 RESID 71 (I): CA 60.330 60.330 61.787 -1.457 RESID 71 (I): CB 38.690 38.690 38.247 0.443 RESID 71 (I): H 7.789 7.789 8.029 -0.240 RESID 72 (V): N 124.400 124.400 125.991 -1.591 RESID 72 (V): HA 4.070 4.070 4.158 -0.088 RESID 72 (V): CA 61.640 61.640 62.183 -0.543 RESID 72 (V): CB 32.690 32.690 32.649 0.041 RESID 72 (V): H 8.089 8.089 8.136 -0.047 RESID 73 (E): N 125.940 125.940 122.262 3.678 RESID 73 (E): HA 4.300 4.300 4.541 -0.241 RESID 73 (E): CA 56.610 56.610 55.258 1.352 RESID 73 (E): CB 30.710 30.710 31.159 -0.449 RESID 73 (E): H 8.464 8.464 8.585 -0.121 N HA C CA CB H RESID 14 (G): -1.796 ----- ----- 1.825 ----- -0.220 RESID 15 (V): -1.896 0.540 ----- -1.382 -0.551 0.583 RESID 16 (A): 2.100 -0.095 ----- 1.474 -1.741 -0.021 RESID 17 (F): -0.332 0.015 ----- -1.094 0.344 0.340 RESID 18 (Y): -0.100 0.011 ----- -2.034 0.619 -0.238 RESID 19 (N): -3.533 -0.217 ----- -0.424 0.038 -0.698 RESID 20 (Y): -1.898 0.190 ----- -0.078 -0.374 0.367 RESID 21 (D): 7.733 -0.083 ----- 0.235 -2.807 0.010 RESID 22 (A): 1.830 -0.410 ----- -0.264 0.808 -0.267 RESID 23 (R): 1.245 -0.172 ----- 0.026 0.708 0.147 RESID 24 (G): -2.322 ----- ----- -0.838 ----- -0.295 RESID 25 (A): -0.103 -0.111 ----- 0.395 -0.108 0.143 RESID 26 (D): -3.975 0.009 ----- -0.047 -0.055 0.488 RESID 27 (E): -0.727 0.600 ----- -0.079 1.209 0.013 RESID 28 (L): 0.593 0.017 ----- -1.006 -1.570 0.661 RESID 29 (S): -2.768 -0.039 ----- 0.421 -0.280 -0.505 RESID 30 (L): 1.079 0.112 ----- -2.263 0.918 0.672 RESID 31 (Q): 1.928 0.442 ----- -1.395 -2.395 0.719 RESID 32 (I): -0.244 -1.004 ----- 2.496 0.353 -0.616 RESID 33 (G): 1.745 ----- ----- -0.412 ----- 0.163 RESID 34 (D): 0.070 -0.285 ----- 2.408 -0.841 1.020 RESID 35 (T): 2.014 -0.016 ----- -0.214 -1.607 0.041 RESID 36 (V): 1.757 0.315 ----- -1.715 -1.156 0.133 RESID 37 (H): 2.952 -0.153 ----- -1.402 -1.843 0.269 RESID 38 (I): 0.380 -0.686 ----- 0.910 -0.254 -0.305 RESID 39 (L): 1.634 -0.333 ----- 0.335 -0.625 0.167 RESID 40 (E): -2.554 3.215 ----- ----- ----- ----- RESID 41 (T): 4.877 -0.385 ----- 0.614 -0.624 -0.059 RESID 43 (E): 3.280 -0.069 ----- 1.753 -2.296 -0.237 RESID 44 (G): ----- ----- ----- 0.202 ----- ----- RESID 45 (W): 2.786 0.080 ----- ----- ----- 1.369 RESID 46 (Y): ----- 0.912 ----- -3.153 2.265 ----- RESID 47 (R): -4.440 0.209 ----- -0.183 -1.185 -0.510 RESID 48 (G): 2.133 ----- ----- 0.431 ----- 0.079 RESID 49 (Y): -0.971 0.256 ----- -1.824 1.069 -0.224 RESID 50 (T): -0.150 0.936 ----- -2.158 -0.328 0.767 RESID 51 (L): 1.195 -0.073 ----- 1.157 -1.986 0.229 RESID 52 (R): -1.325 0.116 ----- -0.205 -0.075 0.285 RESID 53 (K): 4.946 0.049 ----- -0.503 -1.188 0.205 RESID 54 (K): 1.112 -0.393 ----- 0.560 -0.459 -0.209 RESID 55 (S): -3.177 -0.186 ----- -1.350 -0.001 -0.156 RESID 56 (K): 1.895 0.219 ----- -0.343 0.259 0.102 RESID 57 (K): 2.480 0.833 ----- -1.308 0.218 0.180 RESID 58 (G): 2.441 ----- ----- 0.141 ----- 0.314 RESID 59 (I): -2.888 0.889 ----- 0.551 -1.083 0.322 RESID 60 (F): 2.905 -0.131 ----- -1.023 -2.789 0.026 RESID 61 (P): ----- 0.027 ----- -0.398 0.033 ----- RESID 62 (A): -1.971 -0.479 ----- -0.248 -0.773 -0.262 RESID 63 (S): -3.178 -0.130 ----- -0.365 -0.641 -0.345 RESID 64 (Y): 1.257 -0.428 ----- 0.794 -0.274 -0.336 RESID 65 (I): -0.061 -0.368 ----- -2.056 -2.825 0.269 RESID 66 (H): 2.522 0.232 ----- -1.742 -3.226 0.203 RESID 67 (L): 1.151 -0.170 ----- 0.462 -0.875 0.315 RESID 68 (K): -2.559 -0.081 ----- -0.203 1.191 -0.283 RESID 69 (E): 0.525 0.269 ----- -0.387 0.785 0.434 RESID 70 (A): 0.468 0.162 ----- -0.640 1.809 -0.425 RESID 71 (I): 4.298 -0.068 ----- -1.457 0.443 -0.240 RESID 72 (V): -1.591 -0.088 ----- -0.543 0.041 -0.047 RESID 73 (E): 3.678 -0.241 ----- 1.352 -0.449 -0.121 DATA CS_STAT_INFO N RMS: 2.532 ppm Count: 56 Average Difference: -0.472 +/- 2.510 ppm DATA CS_STAT_INFO HA RMS: 0.591 ppm Count: 54 Average Difference: -0.088 +/- 0.590 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.206 ppm Count: 58 Average Difference: 0.305 +/- 1.177 ppm DATA CS_STAT_INFO CB RMS: 1.291 ppm Count: 52 Average Difference: 0.478 +/- 1.211 ppm DATA CS_STAT_INFO HN RMS: 0.411 ppm Count: 55 Average Difference: -0.080 +/- 0.407 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 13 (Y): HA 5.560 5.560 4.711 0.849 RESID 13 (Y): CA 55.860 55.860 55.267 0.593 RESID 13 (Y): CB 42.440 42.440 42.429 0.011 RESID 14 (G): N 105.400 105.400 106.603 -1.203 RESID 14 (G): CA 45.240 45.240 43.520 1.720 RESID 14 (G): H 8.406 8.406 8.513 -0.107 RESID 15 (V): N 118.900 118.900 119.442 -0.542 RESID 15 (V): HA 5.330 5.330 4.874 0.456 RESID 15 (V): CA 59.210 59.210 60.032 -0.822 RESID 15 (V): CB 35.740 35.740 36.023 -0.283 RESID 15 (V): H 8.854 8.854 8.216 0.638 RESID 16 (A): N 129.400 129.400 126.250 3.150 RESID 16 (A): HA 5.000 5.000 4.883 0.117 RESID 16 (A): CA 52.000 52.000 50.757 1.243 RESID 16 (A): CB 19.330 19.330 20.872 -1.542 RESID 16 (A): H 9.112 9.112 8.955 0.157 RESID 17 (F): N 123.900 123.900 123.755 0.145 RESID 17 (F): HA 4.740 4.740 4.665 0.075 RESID 17 (F): CA 56.230 56.230 57.633 -1.403 RESID 17 (F): CB 40.000 40.000 40.390 -0.390 RESID 17 (F): H 8.785 8.785 8.744 0.041 RESID 18 (Y): N 118.100 118.100 118.404 -0.304 RESID 18 (Y): HA 4.490 4.490 4.503 -0.013 RESID 18 (Y): CA 55.300 55.300 57.260 -1.960 RESID 18 (Y): CB 42.810 42.810 41.665 1.145 RESID 18 (Y): H 7.288 7.288 7.342 -0.054 RESID 19 (N): N 116.800 116.800 121.326 -4.526 RESID 19 (N): HA 4.710 4.710 4.756 -0.046 RESID 19 (N): CA 52.940 52.940 53.385 -0.445 RESID 19 (N): CB 39.060 39.060 39.767 -0.706 RESID 19 (N): H 8.122 8.122 8.541 -0.419 RESID 20 (Y): N 122.000 122.000 125.684 -3.684 RESID 20 (Y): HA 4.710 4.710 4.689 0.021 RESID 20 (Y): CA 57.720 57.720 57.817 -0.097 RESID 20 (Y): CB 42.250 42.250 42.336 -0.086 RESID 20 (Y): H 8.994 8.994 8.408 0.586 RESID 21 (D): N 128.500 128.500 119.994 8.506 RESID 21 (D): HA 4.790 4.790 4.780 0.010 RESID 21 (D): CA 52.370 52.370 52.198 0.172 RESID 21 (D): CB 41.130 41.130 43.706 -2.576 RESID 21 (D): H 7.839 7.839 7.872 -0.033 RESID 22 (A): N 125.200 125.200 121.669 3.531 RESID 22 (A): HA 4.050 4.050 4.581 -0.531 RESID 22 (A): CA 52.940 52.940 51.956 0.984 RESID 22 (A): CB 20.450 20.450 19.898 0.552 RESID 22 (A): H 8.107 8.107 8.285 -0.178 RESID 23 (R): N 122.200 122.200 122.584 -0.384 RESID 23 (R): HA 4.350 4.350 4.190 0.160 RESID 23 (R): CA 55.490 55.490 56.657 -1.167 RESID 23 (R): CB 30.700 30.700 30.912 -0.212 RESID 23 (R): H 8.889 8.889 8.769 0.120 RESID 24 (G): N 105.200 105.200 105.705 -0.505 RESID 24 (G): CA 44.500 44.500 44.333 0.167 RESID 24 (G): H 7.267 7.267 7.600 -0.333 RESID 25 (A): N 122.200 122.200 121.571 0.629 RESID 25 (A): HA 4.160 4.160 4.224 -0.064 RESID 25 (A): CA 54.440 54.440 54.240 0.200 RESID 25 (A): CB 18.770 18.770 18.997 -0.227 RESID 25 (A): H 8.621 8.621 8.530 0.091 RESID 26 (D): N 114.700 114.700 116.682 -1.982 RESID 26 (D): HA 4.700 4.700 4.567 0.133 RESID 26 (D): CA 53.870 53.870 55.462 -1.592 RESID 26 (D): CB 40.390 40.390 40.873 -0.484 RESID 26 (D): H 8.949 8.949 8.503 0.446 RESID 27 (E): N 118.800 118.800 117.879 0.921 RESID 27 (E): HA 5.220 5.220 4.887 0.333 RESID 27 (E): CA 54.930 54.930 55.735 -0.805 RESID 27 (E): CB 32.880 32.880 31.599 1.282 RESID 27 (E): H 7.542 7.542 7.566 -0.024 RESID 28 (L): N 121.400 121.400 120.212 1.188 RESID 28 (L): HA 4.760 4.760 4.778 -0.018 RESID 28 (L): CA 53.120 53.120 53.652 -0.532 RESID 28 (L): CB 44.500 44.500 46.536 -2.036 RESID 28 (L): H 8.897 8.897 8.525 0.372 RESID 29 (S): N 115.700 115.700 118.479 -2.779 RESID 29 (S): HA 5.030 5.030 4.610 0.420 RESID 29 (S): CA 58.470 58.470 58.303 0.168 RESID 29 (S): CB 63.690 63.690 64.003 -0.313 RESID 29 (S): H 7.949 7.949 8.352 -0.403 RESID 30 (L): N 121.300 121.300 120.644 0.656 RESID 30 (L): HA 4.800 4.800 4.539 0.261 RESID 30 (L): CA 52.940 52.940 55.310 -2.370 RESID 30 (L): CB 46.370 46.370 46.298 0.071 RESID 30 (L): H 9.503 9.503 8.545 0.958 RESID 31 (Q): N 123.100 123.100 121.782 1.318 RESID 31 (Q): HA 5.070 5.070 4.642 0.428 RESID 31 (Q): CA 52.940 52.940 53.832 -0.892 RESID 31 (Q): CB 31.190 31.190 31.509 -0.319 RESID 31 (Q): H 9.152 9.152 8.546 0.606 RESID 32 (I): N 120.800 120.800 122.255 -1.455 RESID 32 (I): HA 3.030 3.030 3.870 -0.840 RESID 32 (I): CA 64.250 64.250 62.561 1.689 RESID 32 (I): CB 37.940 37.940 37.593 0.347 RESID 32 (I): H 8.019 8.019 8.529 -0.510 RESID 33 (G): N 115.700 115.700 114.136 1.564 RESID 33 (G): CA 44.500 44.500 44.777 -0.277 RESID 33 (G): H 8.777 8.777 8.493 0.284 RESID 34 (D): N 122.300 122.300 121.626 0.674 RESID 34 (D): HA 4.640 4.640 4.872 -0.232 RESID 34 (D): CA 55.860 55.860 53.733 2.127 RESID 34 (D): CB 41.310 41.310 42.895 -1.585 RESID 34 (D): H 8.690 8.690 7.630 1.060 RESID 35 (T): N 117.900 117.900 116.165 1.735 RESID 35 (T): HA 5.160 5.160 5.279 -0.119 RESID 35 (T): CA 61.450 61.450 61.137 0.313 RESID 35 (T): CB 69.090 69.090 70.561 -1.471 RESID 35 (T): H 8.389 8.389 8.247 0.142 RESID 36 (V): N 118.200 118.200 115.748 2.452 RESID 36 (V): HA 5.100 5.100 4.370 0.730 RESID 36 (V): CA 57.910 57.910 60.229 -2.319 RESID 36 (V): CB 34.190 34.190 34.691 -0.502 RESID 36 (V): H 9.019 9.019 8.926 0.093 RESID 37 (H): N 122.100 122.100 120.693 1.407 RESID 37 (H): HA 4.840 4.840 4.986 -0.146 RESID 37 (H): CA 52.560 52.560 54.272 -1.712 RESID 37 (H): CB 31.260 31.260 32.587 -1.327 RESID 37 (H): H 8.489 8.489 8.693 -0.204 RESID 38 (I): N 126.400 126.400 125.239 1.161 RESID 38 (I): HA 3.780 3.780 4.535 -0.755 RESID 38 (I): CA 61.640 61.640 59.476 2.164 RESID 38 (I): CB 38.880 38.880 38.419 0.461 RESID 38 (I): H 8.636 8.636 8.972 -0.336 RESID 39 (L): N 126.000 126.000 122.914 3.086 RESID 39 (L): HA 4.400 4.400 4.840 -0.440 RESID 39 (L): CA 55.490 55.490 55.343 0.147 RESID 39 (L): CB 43.750 43.750 44.737 -0.987 RESID 39 (L): H 9.162 9.162 8.645 0.517 RESID 40 (E): N 115.100 115.100 117.934 -2.834 RESID 40 (E): HA 7.895 7.895 4.817 3.078 RESID 41 (T): N 116.400 116.400 109.135 7.265 RESID 41 (T): HA 4.270 4.270 4.776 -0.506 RESID 41 (T): CA 60.890 60.890 60.344 0.546 RESID 41 (T): CB 69.650 69.650 71.312 -1.662 RESID 41 (T): H 8.162 8.162 8.423 -0.261 RESID 43 (E): N 123.300 123.300 120.543 2.757 RESID 43 (E): HA 4.270 4.270 4.401 -0.131 RESID 43 (E): CA 57.350 57.350 55.465 1.885 RESID 43 (E): CB 26.790 26.790 29.887 -3.096 RESID 43 (E): H 8.108 8.108 8.525 -0.417 RESID 44 (G): CA 45.440 45.440 45.301 0.139 RESID 45 (W): N 124.100 124.100 120.853 3.247 RESID 45 (W): HA 4.690 4.690 4.687 0.003 RESID 45 (W): H 8.590 8.590 6.821 1.769 RESID 46 (Y): HA 5.600 5.600 4.674 0.926 RESID 46 (Y): CA 54.060 54.060 57.580 -3.520 RESID 46 (Y): CB 42.060 42.060 39.755 2.305 RESID 47 (R): N 118.100 118.100 122.773 -4.673 RESID 47 (R): HA 5.070 5.070 5.053 0.017 RESID 47 (R): CA 54.060 54.060 54.048 0.012 RESID 47 (R): CB 33.250 33.250 34.092 -0.842 RESID 47 (R): H 8.495 8.495 9.025 -0.530 RESID 48 (G): N 114.000 114.000 112.670 1.330 RESID 48 (G): CA 46.560 46.560 46.037 0.523 RESID 48 (G): H 9.183 9.183 9.081 0.102 RESID 49 (Y): N 116.200 116.200 118.130 -1.930 RESID 49 (Y): HA 5.380 5.380 5.022 0.358 RESID 49 (Y): CA 55.110 55.110 57.035 -1.925 RESID 49 (Y): CB 40.750 40.750 39.113 1.637 RESID 49 (Y): H 8.199 8.199 8.448 -0.249 RESID 50 (T): N 112.200 112.200 111.677 0.523 RESID 50 (T): HA 5.120 5.120 4.232 0.888 RESID 50 (T): CA 59.770 59.770 61.425 -1.655 RESID 50 (T): CB 69.460 69.460 69.852 -0.392 RESID 50 (T): H 9.436 9.436 8.530 0.906 RESID 51 (L): N 121.300 121.300 119.625 1.675 RESID 51 (L): HA 4.230 4.230 4.387 -0.157 RESID 51 (L): CA 56.790 56.790 54.078 2.712 RESID 51 (L): CB 40.000 40.000 41.569 -1.569 RESID 51 (L): H 8.313 8.313 8.211 0.102 RESID 52 (R): N 116.600 116.600 119.045 -2.445 RESID 52 (R): HA 4.250 4.250 4.266 -0.016 RESID 52 (R): CA 57.350 57.350 57.053 0.297 RESID 52 (R): CB 30.510 30.510 31.479 -0.969 RESID 52 (R): H 8.053 8.053 8.310 -0.257 RESID 53 (K): N 122.600 122.600 116.867 5.733 RESID 53 (K): HA 4.620 4.620 4.476 0.144 RESID 53 (K): CA 54.620 54.620 55.325 -0.705 RESID 53 (K): CB 32.310 32.310 34.698 -2.388 RESID 53 (K): H 7.655 7.655 7.609 0.046 RESID 54 (K): N 124.900 124.900 124.347 0.553 RESID 54 (K): HA 4.090 4.090 4.240 -0.150 RESID 54 (K): CA 58.470 58.470 58.129 0.341 RESID 54 (K): CB 32.130 32.130 32.462 -0.332 RESID 54 (K): H 8.499 8.499 8.759 -0.260 RESID 55 (S): N 110.100 110.100 113.023 -2.923 RESID 55 (S): HA 4.140 4.140 4.244 -0.104 RESID 55 (S): CA 58.470 58.470 60.150 -1.680 RESID 55 (S): CB 63.310 63.310 63.325 -0.015 RESID 55 (S): H 7.862 7.862 8.009 -0.147 RESID 56 (K): N 124.000 124.000 121.727 2.273 RESID 56 (K): HA 4.700 4.700 4.438 0.262 RESID 56 (K): CA 54.810 54.810 55.323 -0.513 RESID 56 (K): CB 33.250 33.250 33.653 -0.403 RESID 56 (K): H 7.481 7.481 7.365 0.116 RESID 57 (K): N 125.700 125.700 123.718 1.982 RESID 57 (K): HA 5.330 5.330 4.800 0.530 RESID 57 (K): CA 54.620 54.620 54.824 -0.204 RESID 57 (K): CB 34.240 34.240 36.448 -2.208 RESID 57 (K): H 8.475 8.475 8.399 0.076 RESID 58 (G): N 109.400 109.400 108.822 0.578 RESID 58 (G): CA 45.620 45.620 45.526 0.094 RESID 58 (G): H 9.073 9.073 8.397 0.676 RESID 59 (I): N 113.900 113.900 119.987 -6.087 RESID 59 (I): HA 6.000 6.000 5.019 0.981 RESID 59 (I): CA 59.590 59.590 59.021 0.569 RESID 59 (I): CB 41.140 41.140 42.803 -1.663 RESID 59 (I): H 8.628 8.628 8.058 0.570 RESID 60 (F): N 116.900 116.900 117.243 -0.343 RESID 60 (F): HA 5.120 5.120 5.334 -0.214 RESID 60 (F): CA 54.060 54.060 54.889 -0.829 RESID 60 (F): CB 37.190 37.190 39.843 -2.653 RESID 60 (F): H 8.724 8.724 8.660 0.064 RESID 61 (P): HA 3.480 3.480 3.494 -0.014 RESID 61 (P): CA 62.200 62.200 63.045 -0.845 RESID 61 (P): CB 31.190 31.190 31.547 -0.357 RESID 62 (A): N 124.600 124.600 128.454 -3.854 RESID 62 (A): HA 3.720 3.720 4.391 -0.671 RESID 62 (A): CA 54.370 54.370 54.517 -0.148 RESID 62 (A): CB 17.650 17.650 18.229 -0.579 RESID 62 (A): H 7.898 7.898 8.505 -0.607 RESID 63 (S): N 109.700 109.700 112.400 -2.700 RESID 63 (S): HA 4.200 4.200 4.080 0.120 RESID 63 (S): CA 59.400 59.400 60.729 -1.329 RESID 63 (S): CB 62.380 62.380 62.642 -0.262 RESID 63 (S): H 8.030 8.030 8.111 -0.081 RESID 64 (Y): N 120.300 120.300 117.449 2.851 RESID 64 (Y): HA 4.260 4.260 4.452 -0.192 RESID 64 (Y): CA 57.720 57.720 58.867 -1.147 RESID 64 (Y): CB 37.560 37.560 38.104 -0.544 RESID 64 (Y): H 7.124 7.124 7.132 -0.008 RESID 65 (I): N 118.000 118.000 116.399 1.601 RESID 65 (I): HA 4.830 4.830 4.727 0.103 RESID 65 (I): CA 56.980 56.980 59.126 -2.146 RESID 65 (I): CB 39.630 39.630 39.305 0.325 RESID 65 (I): H 7.671 7.671 7.071 0.600 RESID 66 (H): N 124.500 124.500 121.754 2.746 RESID 66 (H): HA 5.130 5.130 4.954 0.176 RESID 66 (H): CA 53.060 53.060 54.929 -1.869 RESID 66 (H): CB 30.510 30.510 32.243 -1.733 RESID 66 (H): H 9.159 9.159 8.538 0.621 RESID 67 (L): N 127.400 127.400 127.284 0.116 RESID 67 (L): HA 4.560 4.560 4.927 -0.367 RESID 67 (L): CA 55.300 55.300 54.397 0.903 RESID 67 (L): CB 42.060 42.060 43.972 -1.912 RESID 67 (L): H 8.979 8.979 8.872 0.107 RESID 68 (K): N 121.900 121.900 122.251 -0.351 RESID 68 (K): HA 4.490 4.490 4.438 0.052 RESID 68 (K): CA 55.110 55.110 55.868 -0.758 RESID 68 (K): CB 34.610 34.610 32.723 1.887 RESID 68 (K): H 8.499 8.499 8.800 -0.301 RESID 69 (E): N 122.100 122.100 118.754 3.346 RESID 69 (E): HA 4.290 4.290 4.011 0.279 RESID 69 (E): CA 56.610 56.610 57.425 -0.815 RESID 69 (E): CB 30.330 30.330 28.744 1.586 RESID 69 (E): H 8.569 8.569 8.325 0.244 RESID 70 (A): N 123.300 123.300 122.339 0.961 RESID 70 (A): HA 4.210 4.210 3.967 0.243 RESID 70 (A): CA 51.810 51.810 53.158 -1.349 RESID 70 (A): CB 19.700 19.700 19.033 0.667 RESID 70 (A): H 8.181 8.181 7.866 0.315 RESID 71 (I): N 120.000 120.000 120.485 -0.485 RESID 71 (I): HA 4.070 4.070 4.299 -0.229 RESID 71 (I): CA 60.330 60.330 60.262 0.068 RESID 71 (I): CB 38.690 38.690 40.107 -1.417 RESID 71 (I): H 7.789 7.789 8.467 -0.678 RESID 72 (V): N 124.400 124.400 120.242 4.158 RESID 72 (V): HA 4.070 4.070 4.366 -0.296 RESID 72 (V): CA 61.640 61.640 60.986 0.654 RESID 72 (V): CB 32.690 32.690 34.001 -1.311 RESID 72 (V): H 8.089 8.089 8.051 0.038 RESID 73 (E): N 125.940 125.940 122.300 3.640 RESID 73 (E): HA 4.300 4.300 4.688 -0.388 RESID 73 (E): CA 56.610 56.610 55.786 0.824 RESID 73 (E): CB 30.710 30.710 31.011 -0.301 RESID 73 (E): H 8.464 8.464 8.555 -0.091 N HA C CA CB H RESID 14 (G): -1.203 ----- ----- 1.720 ----- -0.107 RESID 15 (V): -0.542 0.456 ----- -0.822 -0.283 0.638 RESID 16 (A): 3.150 0.117 ----- 1.243 -1.542 0.157 RESID 17 (F): 0.145 0.075 ----- -1.403 -0.390 0.041 RESID 18 (Y): -0.304 -0.013 ----- -1.960 1.145 -0.054 RESID 19 (N): -4.526 -0.046 ----- -0.445 -0.706 -0.419 RESID 20 (Y): -3.684 0.021 ----- -0.097 -0.086 0.586 RESID 21 (D): 8.506 0.010 ----- 0.172 -2.576 -0.033 RESID 22 (A): 3.531 -0.531 ----- 0.984 0.552 -0.178 RESID 23 (R): -0.384 0.160 ----- -1.167 -0.212 0.120 RESID 24 (G): -0.505 ----- ----- 0.167 ----- -0.333 RESID 25 (A): 0.629 -0.064 ----- 0.200 -0.227 0.091 RESID 26 (D): -1.982 0.133 ----- -1.592 -0.484 0.446 RESID 27 (E): 0.921 0.333 ----- -0.805 1.282 -0.024 RESID 28 (L): 1.188 -0.018 ----- -0.532 -2.036 0.372 RESID 29 (S): -2.779 0.420 ----- 0.168 -0.313 -0.403 RESID 30 (L): 0.656 0.261 ----- -2.370 0.071 0.958 RESID 31 (Q): 1.318 0.428 ----- -0.892 -0.319 0.606 RESID 32 (I): -1.455 -0.840 ----- 1.689 0.347 -0.510 RESID 33 (G): 1.564 ----- ----- -0.277 ----- 0.284 RESID 34 (D): 0.674 -0.232 ----- 2.127 -1.585 1.060 RESID 35 (T): 1.735 -0.119 ----- 0.313 -1.471 0.142 RESID 36 (V): 2.452 0.730 ----- -2.319 -0.502 0.093 RESID 37 (H): 1.407 -0.146 ----- -1.712 -1.327 -0.204 RESID 38 (I): 1.161 -0.755 ----- 2.164 0.461 -0.336 RESID 39 (L): 3.086 -0.440 ----- 0.147 -0.987 0.517 RESID 40 (E): -2.834 3.078 ----- ----- ----- ----- RESID 41 (T): 7.265 -0.506 ----- 0.546 -1.662 -0.261 RESID 43 (E): 2.757 -0.131 ----- 1.885 -3.096 -0.417 RESID 44 (G): ----- ----- ----- 0.139 ----- ----- RESID 45 (W): 3.247 0.003 ----- ----- ----- 1.769 RESID 46 (Y): ----- 0.926 ----- -3.520 2.305 ----- RESID 47 (R): -4.673 0.017 ----- 0.012 -0.842 -0.530 RESID 48 (G): 1.330 ----- ----- 0.523 ----- 0.102 RESID 49 (Y): -1.930 0.358 ----- -1.925 1.637 -0.249 RESID 50 (T): 0.523 0.888 ----- -1.655 -0.392 0.906 RESID 51 (L): 1.675 -0.157 ----- 2.712 -1.569 0.102 RESID 52 (R): -2.445 -0.016 ----- 0.297 -0.969 -0.257 RESID 53 (K): 5.733 0.144 ----- -0.705 -2.388 0.046 RESID 54 (K): 0.553 -0.150 ----- 0.341 -0.332 -0.260 RESID 55 (S): -2.923 -0.104 ----- -1.680 -0.015 -0.147 RESID 56 (K): 2.273 0.262 ----- -0.513 -0.403 0.116 RESID 57 (K): 1.982 0.530 ----- -0.204 -2.208 0.076 RESID 58 (G): 0.578 ----- ----- 0.094 ----- 0.676 RESID 59 (I): -6.087 0.981 ----- 0.569 -1.663 0.570 RESID 60 (F): -0.343 -0.214 ----- -0.829 -2.653 0.064 RESID 61 (P): ----- -0.014 ----- -0.845 -0.357 ----- RESID 62 (A): -3.854 -0.671 ----- -0.148 -0.579 -0.607 RESID 63 (S): -2.700 0.120 ----- -1.329 -0.262 -0.081 RESID 64 (Y): 2.851 -0.192 ----- -1.147 -0.544 -0.008 RESID 65 (I): 1.601 0.103 ----- -2.146 0.325 0.600 RESID 66 (H): 2.746 0.176 ----- -1.869 -1.733 0.621 RESID 67 (L): 0.116 -0.367 ----- 0.903 -1.912 0.107 RESID 68 (K): -0.351 0.052 ----- -0.758 1.887 -0.301 RESID 69 (E): 3.346 0.279 ----- -0.815 1.586 0.244 RESID 70 (A): 0.961 0.243 ----- -1.349 0.667 0.315 RESID 71 (I): -0.485 -0.229 ----- 0.068 -1.417 -0.678 RESID 72 (V): 4.158 -0.296 ----- 0.654 -1.311 0.038 RESID 73 (E): 3.640 -0.388 ----- 0.824 -0.301 -0.091 DATA CS_STAT_INFO N RMS: 2.871 ppm Count: 56 Average Difference: -0.598 +/- 2.833 ppm DATA CS_STAT_INFO HA RMS: 0.577 ppm Count: 54 Average Difference: -0.102 +/- 0.573 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.290 ppm Count: 58 Average Difference: 0.286 +/- 1.269 ppm DATA CS_STAT_INFO CB RMS: 1.307 ppm Count: 52 Average Difference: 0.565 +/- 1.190 ppm DATA CS_STAT_INFO HN RMS: 0.471 ppm Count: 55 Average Difference: -0.109 +/- 0.463 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 13 (Y): HA 5.560 5.560 4.332 1.228 RESID 13 (Y): CA 55.860 55.860 57.869 -2.009 RESID 13 (Y): CB 42.440 42.440 41.249 1.191 RESID 14 (G): N 105.400 105.400 106.326 -0.926 RESID 14 (G): CA 45.240 45.240 43.736 1.504 RESID 14 (G): H 8.406 8.406 8.391 0.015 RESID 15 (V): N 118.900 118.900 121.422 -2.522 RESID 15 (V): HA 5.330 5.330 4.767 0.563 RESID 15 (V): CA 59.210 59.210 61.136 -1.927 RESID 15 (V): CB 35.740 35.740 36.564 -0.824 RESID 15 (V): H 8.854 8.854 8.179 0.675 RESID 16 (A): N 129.400 129.400 128.142 1.258 RESID 16 (A): HA 5.000 5.000 4.590 0.410 RESID 16 (A): CA 52.000 52.000 51.319 0.681 RESID 16 (A): CB 19.330 19.330 20.223 -0.893 RESID 16 (A): H 9.112 9.112 8.915 0.197 RESID 17 (F): N 123.900 123.900 123.876 0.024 RESID 17 (F): HA 4.740 4.740 4.529 0.211 RESID 17 (F): CA 56.230 56.230 57.014 -0.784 RESID 17 (F): CB 40.000 40.000 40.804 -0.804 RESID 17 (F): H 8.785 8.785 8.115 0.670 RESID 18 (Y): N 118.100 118.100 118.271 -0.171 RESID 18 (Y): HA 4.490 4.490 4.444 0.046 RESID 18 (Y): CA 55.300 55.300 57.199 -1.899 RESID 18 (Y): CB 42.810 42.810 40.678 2.131 RESID 18 (Y): H 7.288 7.288 7.582 -0.294 RESID 19 (N): N 116.800 116.800 120.810 -4.010 RESID 19 (N): HA 4.710 4.710 4.766 -0.056 RESID 19 (N): CA 52.940 52.940 53.347 -0.407 RESID 19 (N): CB 39.060 39.060 39.398 -0.338 RESID 19 (N): H 8.122 8.122 8.652 -0.530 RESID 20 (Y): N 122.000 122.000 122.800 -0.800 RESID 20 (Y): HA 4.710 4.710 4.552 0.158 RESID 20 (Y): CA 57.720 57.720 58.099 -0.379 RESID 20 (Y): CB 42.250 42.250 42.099 0.151 RESID 20 (Y): H 8.994 8.994 8.539 0.455 RESID 21 (D): N 128.500 128.500 119.674 8.826 RESID 21 (D): HA 4.790 4.790 5.042 -0.252 RESID 21 (D): CA 52.370 52.370 52.317 0.053 RESID 21 (D): CB 41.130 41.130 44.047 -2.917 RESID 21 (D): H 7.839 7.839 7.750 0.089 RESID 22 (A): N 125.200 125.200 121.831 3.369 RESID 22 (A): HA 4.050 4.050 4.409 -0.359 RESID 22 (A): CA 52.940 52.940 52.793 0.147 RESID 22 (A): CB 20.450 20.450 19.787 0.663 RESID 22 (A): H 8.107 8.107 8.405 -0.298 RESID 23 (R): N 122.200 122.200 121.281 0.919 RESID 23 (R): HA 4.350 4.350 4.438 -0.088 RESID 23 (R): CA 55.490 55.490 55.622 -0.132 RESID 23 (R): CB 30.700 30.700 31.098 -0.397 RESID 23 (R): H 8.889 8.889 8.586 0.303 RESID 24 (G): N 105.200 105.200 107.815 -2.615 RESID 24 (G): CA 44.500 44.500 45.334 -0.834 RESID 24 (G): H 7.267 7.267 7.521 -0.254 RESID 25 (A): N 122.200 122.200 122.732 -0.532 RESID 25 (A): HA 4.160 4.160 4.274 -0.114 RESID 25 (A): CA 54.440 54.440 54.151 0.289 RESID 25 (A): CB 18.770 18.770 18.900 -0.130 RESID 25 (A): H 8.621 8.621 8.545 0.076 RESID 26 (D): N 114.700 114.700 119.250 -4.550 RESID 26 (D): HA 4.700 4.700 4.701 -0.001 RESID 26 (D): CA 53.870 53.870 54.070 -0.200 RESID 26 (D): CB 40.390 40.390 40.276 0.114 RESID 26 (D): H 8.949 8.949 8.564 0.385 RESID 27 (E): N 118.800 118.800 119.336 -0.536 RESID 27 (E): HA 5.220 5.220 4.986 0.234 RESID 27 (E): CA 54.930 54.930 55.071 -0.141 RESID 27 (E): CB 32.880 32.880 31.678 1.202 RESID 27 (E): H 7.542 7.542 7.550 -0.008 RESID 28 (L): N 121.400 121.400 120.236 1.164 RESID 28 (L): HA 4.760 4.760 4.720 0.040 RESID 28 (L): CA 53.120 53.120 54.102 -0.982 RESID 28 (L): CB 44.500 44.500 45.690 -1.190 RESID 28 (L): H 8.897 8.897 8.429 0.468 RESID 29 (S): N 115.700 115.700 116.111 -0.411 RESID 29 (S): HA 5.030 5.030 5.225 -0.195 RESID 29 (S): CA 58.470 58.470 58.760 -0.290 RESID 29 (S): CB 63.690 63.690 64.069 -0.379 RESID 29 (S): H 7.949 7.949 8.281 -0.332 RESID 30 (L): N 121.300 121.300 120.124 1.176 RESID 30 (L): HA 4.800 4.800 4.551 0.249 RESID 30 (L): CA 52.940 52.940 55.539 -2.599 RESID 30 (L): CB 46.370 46.370 46.505 -0.135 RESID 30 (L): H 9.503 9.503 8.565 0.938 RESID 31 (Q): N 123.100 123.100 120.688 2.412 RESID 31 (Q): HA 5.070 5.070 4.549 0.521 RESID 31 (Q): CA 52.940 52.940 54.126 -1.186 RESID 31 (Q): CB 31.190 31.190 32.462 -1.272 RESID 31 (Q): H 9.152 9.152 8.249 0.903 RESID 32 (I): N 120.800 120.800 121.340 -0.540 RESID 32 (I): HA 3.030 3.030 3.870 -0.840 RESID 32 (I): CA 64.250 64.250 62.400 1.850 RESID 32 (I): CB 37.940 37.940 37.462 0.478 RESID 32 (I): H 8.019 8.019 8.459 -0.440 RESID 33 (G): N 115.700 115.700 114.310 1.390 RESID 33 (G): CA 44.500 44.500 44.974 -0.474 RESID 33 (G): H 8.777 8.777 8.534 0.243 RESID 34 (D): N 122.300 122.300 121.739 0.561 RESID 34 (D): HA 4.640 4.640 4.896 -0.256 RESID 34 (D): CA 55.860 55.860 53.505 2.355 RESID 34 (D): CB 41.310 41.310 42.585 -1.275 RESID 34 (D): H 8.690 8.690 7.546 1.144 RESID 35 (T): N 117.900 117.900 115.824 2.076 RESID 35 (T): HA 5.160 5.160 5.104 0.056 RESID 35 (T): CA 61.450 61.450 61.321 0.129 RESID 35 (T): CB 69.090 69.090 70.763 -1.673 RESID 35 (T): H 8.389 8.389 8.274 0.115 RESID 36 (V): N 118.200 118.200 117.121 1.079 RESID 36 (V): HA 5.100 5.100 4.792 0.308 RESID 36 (V): CA 57.910 57.910 60.246 -2.336 RESID 36 (V): CB 34.190 34.190 35.237 -1.047 RESID 36 (V): H 9.019 9.019 8.959 0.060 RESID 37 (H): N 122.100 122.100 119.574 2.526 RESID 37 (H): HA 4.840 4.840 5.001 -0.161 RESID 37 (H): CA 52.560 52.560 54.310 -1.750 RESID 37 (H): CB 31.260 31.260 33.135 -1.875 RESID 37 (H): H 8.489 8.489 8.769 -0.280 RESID 38 (I): N 126.400 126.400 126.273 0.127 RESID 38 (I): HA 3.780 3.780 4.160 -0.380 RESID 38 (I): CA 61.640 61.640 61.144 0.496 RESID 38 (I): CB 38.880 38.880 38.635 0.245 RESID 38 (I): H 8.636 8.636 8.697 -0.061 RESID 39 (L): N 126.000 126.000 126.699 -0.699 RESID 39 (L): HA 4.400 4.400 4.777 -0.377 RESID 39 (L): CA 55.490 55.490 55.353 0.137 RESID 39 (L): CB 43.750 43.750 43.678 0.072 RESID 39 (L): H 9.162 9.162 8.634 0.528 RESID 40 (E): N 115.100 115.100 116.967 -1.867 RESID 40 (E): HA 7.895 7.895 4.584 3.311 RESID 41 (T): N 116.400 116.400 113.344 3.056 RESID 41 (T): HA 4.270 4.270 4.756 -0.486 RESID 41 (T): CA 60.890 60.890 61.203 -0.313 RESID 41 (T): CB 69.650 69.650 69.625 0.025 RESID 41 (T): H 8.162 8.162 8.518 -0.356 RESID 43 (E): N 123.300 123.300 121.319 1.981 RESID 43 (E): HA 4.270 4.270 4.461 -0.191 RESID 43 (E): CA 57.350 57.350 55.453 1.897 RESID 43 (E): CB 26.790 26.790 29.403 -2.613 RESID 43 (E): H 8.108 8.108 8.362 -0.254 RESID 44 (G): CA 45.440 45.440 45.770 -0.330 RESID 45 (W): N 124.100 124.100 120.062 4.038 RESID 45 (W): HA 4.690 4.690 4.789 -0.099 RESID 45 (W): H 8.590 8.590 7.447 1.143 RESID 46 (Y): HA 5.600 5.600 4.639 0.961 RESID 46 (Y): CA 54.060 54.060 57.062 -3.002 RESID 46 (Y): CB 42.060 42.060 42.161 -0.101 RESID 47 (R): N 118.100 118.100 121.738 -3.638 RESID 47 (R): HA 5.070 5.070 4.884 0.186 RESID 47 (R): CA 54.060 54.060 54.261 -0.201 RESID 47 (R): CB 33.250 33.250 34.803 -1.553 RESID 47 (R): H 8.495 8.495 9.189 -0.694 RESID 48 (G): N 114.000 114.000 113.673 0.327 RESID 48 (G): CA 46.560 46.560 46.493 0.067 RESID 48 (G): H 9.183 9.183 8.916 0.267 RESID 49 (Y): N 116.200 116.200 116.020 0.180 RESID 49 (Y): HA 5.380 5.380 5.102 0.278 RESID 49 (Y): CA 55.110 55.110 56.995 -1.885 RESID 49 (Y): CB 40.750 40.750 39.709 1.041 RESID 49 (Y): H 8.199 8.199 8.258 -0.059 RESID 50 (T): N 112.200 112.200 110.970 1.230 RESID 50 (T): HA 5.120 5.120 4.398 0.722 RESID 50 (T): CA 59.770 59.770 61.023 -1.254 RESID 50 (T): CB 69.460 69.460 70.088 -0.628 RESID 50 (T): H 9.436 9.436 8.401 1.035 RESID 51 (L): N 121.300 121.300 120.183 1.117 RESID 51 (L): HA 4.230 4.230 4.404 -0.174 RESID 51 (L): CA 56.790 56.790 56.489 0.301 RESID 51 (L): CB 40.000 40.000 42.044 -2.044 RESID 51 (L): H 8.313 8.313 8.051 0.262 RESID 52 (R): N 116.600 116.600 117.943 -1.343 RESID 52 (R): HA 4.250 4.250 4.163 0.087 RESID 52 (R): CA 57.350 57.350 56.825 0.525 RESID 52 (R): CB 30.510 30.510 30.549 -0.039 RESID 52 (R): H 8.053 8.053 8.255 -0.202 RESID 53 (K): N 122.600 122.600 117.560 5.040 RESID 53 (K): HA 4.620 4.620 4.546 0.074 RESID 53 (K): CA 54.620 54.620 55.195 -0.575 RESID 53 (K): CB 32.310 32.310 33.487 -1.177 RESID 53 (K): H 7.655 7.655 7.453 0.202 RESID 54 (K): N 124.900 124.900 124.741 0.159 RESID 54 (K): HA 4.090 4.090 4.194 -0.104 RESID 54 (K): CA 58.470 58.470 58.213 0.257 RESID 54 (K): CB 32.130 32.130 32.512 -0.382 RESID 54 (K): H 8.499 8.499 8.693 -0.194 RESID 55 (S): N 110.100 110.100 111.464 -1.364 RESID 55 (S): HA 4.140 4.140 4.304 -0.164 RESID 55 (S): CA 58.470 58.470 59.601 -1.131 RESID 55 (S): CB 63.310 63.310 62.854 0.456 RESID 55 (S): H 7.862 7.862 7.924 -0.062 RESID 56 (K): N 124.000 124.000 122.607 1.393 RESID 56 (K): HA 4.700 4.700 4.500 0.200 RESID 56 (K): CA 54.810 54.810 54.985 -0.175 RESID 56 (K): CB 33.250 33.250 32.470 0.780 RESID 56 (K): H 7.481 7.481 7.464 0.017 RESID 57 (K): N 125.700 125.700 122.017 3.683 RESID 57 (K): HA 5.330 5.330 4.473 0.857 RESID 57 (K): CA 54.620 54.620 55.945 -1.325 RESID 57 (K): CB 34.240 34.240 33.929 0.311 RESID 57 (K): H 8.475 8.475 8.079 0.396 RESID 58 (G): N 109.400 109.400 106.731 2.669 RESID 58 (G): CA 45.620 45.620 45.342 0.278 RESID 58 (G): H 9.073 9.073 8.311 0.762 RESID 59 (I): N 113.900 113.900 116.456 -2.556 RESID 59 (I): HA 6.000 6.000 4.952 1.048 RESID 59 (I): CA 59.590 59.590 59.431 0.159 RESID 59 (I): CB 41.140 41.140 42.080 -0.940 RESID 59 (I): H 8.628 8.628 8.326 0.302 RESID 60 (F): N 116.900 116.900 114.132 2.768 RESID 60 (F): HA 5.120 5.120 5.183 -0.063 RESID 60 (F): CA 54.060 54.060 55.218 -1.158 RESID 60 (F): CB 37.190 37.190 40.196 -3.006 RESID 60 (F): H 8.724 8.724 8.455 0.269 RESID 61 (P): HA 3.480 3.480 4.106 -0.626 RESID 61 (P): CA 62.200 62.200 62.174 0.026 RESID 61 (P): CB 31.190 31.190 32.595 -1.405 RESID 62 (A): N 124.600 124.600 127.561 -2.961 RESID 62 (A): HA 3.720 3.720 4.468 -0.748 RESID 62 (A): CA 54.370 54.370 55.172 -0.802 RESID 62 (A): CB 17.650 17.650 18.087 -0.438 RESID 62 (A): H 7.898 7.898 8.591 -0.693 RESID 63 (S): N 109.700 109.700 111.756 -2.056 RESID 63 (S): HA 4.200 4.200 4.230 -0.030 RESID 63 (S): CA 59.400 59.400 60.765 -1.365 RESID 63 (S): CB 62.380 62.380 62.848 -0.468 RESID 63 (S): H 8.030 8.030 8.298 -0.268 RESID 64 (Y): N 120.300 120.300 117.338 2.962 RESID 64 (Y): HA 4.260 4.260 4.587 -0.327 RESID 64 (Y): CA 57.720 57.720 59.068 -1.348 RESID 64 (Y): CB 37.560 37.560 39.199 -1.639 RESID 64 (Y): H 7.124 7.124 7.262 -0.138 RESID 65 (I): N 118.000 118.000 118.360 -0.360 RESID 65 (I): HA 4.830 4.830 4.634 0.196 RESID 65 (I): CA 56.980 56.980 59.858 -2.878 RESID 65 (I): CB 39.630 39.630 38.034 1.596 RESID 65 (I): H 7.671 7.671 7.461 0.210 RESID 66 (H): N 124.500 124.500 124.707 -0.207 RESID 66 (H): HA 5.130 5.130 4.900 0.230 RESID 66 (H): CA 53.060 53.060 54.110 -1.050 RESID 66 (H): CB 30.510 30.510 32.986 -2.476 RESID 66 (H): H 9.159 9.159 9.104 0.055 RESID 67 (L): N 127.400 127.400 124.538 2.862 RESID 67 (L): HA 4.560 4.560 4.929 -0.369 RESID 67 (L): CA 55.300 55.300 55.195 0.105 RESID 67 (L): CB 42.060 42.060 43.095 -1.035 RESID 67 (L): H 8.979 8.979 8.768 0.211 RESID 68 (K): N 121.900 121.900 122.553 -0.653 RESID 68 (K): HA 4.490 4.490 4.466 0.024 RESID 68 (K): CA 55.110 55.110 55.694 -0.584 RESID 68 (K): CB 34.610 34.610 35.126 -0.516 RESID 68 (K): H 8.499 8.499 8.691 -0.192 RESID 69 (E): N 122.100 122.100 125.160 -3.060 RESID 69 (E): HA 4.290 4.290 4.234 0.056 RESID 69 (E): CA 56.610 56.610 57.393 -0.783 RESID 69 (E): CB 30.330 30.330 29.217 1.113 RESID 69 (E): H 8.569 8.569 8.710 -0.141 RESID 70 (A): N 123.300 123.300 127.399 -4.099 RESID 70 (A): HA 4.210 4.210 4.161 0.049 RESID 70 (A): CA 51.810 51.810 52.727 -0.917 RESID 70 (A): CB 19.700 19.700 18.462 1.238 RESID 70 (A): H 8.181 8.181 8.417 -0.236 RESID 71 (I): N 120.000 120.000 121.715 -1.715 RESID 71 (I): HA 4.070 4.070 4.078 -0.008 RESID 71 (I): CA 60.330 60.330 60.875 -0.545 RESID 71 (I): CB 38.690 38.690 39.001 -0.311 RESID 71 (I): H 7.789 7.789 8.050 -0.261 RESID 72 (V): N 124.400 124.400 120.659 3.741 RESID 72 (V): HA 4.070 4.070 4.068 0.002 RESID 72 (V): CA 61.640 61.640 62.934 -1.294 RESID 72 (V): CB 32.690 32.690 32.414 0.276 RESID 72 (V): H 8.089 8.089 8.286 -0.197 RESID 73 (E): N 125.940 125.940 122.955 2.985 RESID 73 (E): HA 4.300 4.300 4.432 -0.132 RESID 73 (E): CA 56.610 56.610 55.843 0.767 RESID 73 (E): CB 30.710 30.710 29.354 1.356 RESID 73 (E): H 8.464 8.464 8.672 -0.208 N HA C CA CB H RESID 14 (G): -0.926 ----- ----- 1.504 ----- 0.015 RESID 15 (V): -2.522 0.563 ----- -1.927 -0.824 0.675 RESID 16 (A): 1.258 0.410 ----- 0.681 -0.893 0.197 RESID 17 (F): 0.024 0.211 ----- -0.784 -0.804 0.670 RESID 18 (Y): -0.171 0.046 ----- -1.899 2.131 -0.294 RESID 19 (N): -4.010 -0.056 ----- -0.407 -0.338 -0.530 RESID 20 (Y): -0.800 0.158 ----- -0.379 0.151 0.455 RESID 21 (D): 8.826 -0.252 ----- 0.053 -2.917 0.089 RESID 22 (A): 3.369 -0.359 ----- 0.147 0.663 -0.298 RESID 23 (R): 0.919 -0.088 ----- -0.132 -0.397 0.303 RESID 24 (G): -2.615 ----- ----- -0.834 ----- -0.254 RESID 25 (A): -0.532 -0.114 ----- 0.289 -0.130 0.076 RESID 26 (D): -4.550 -0.001 ----- -0.200 0.114 0.385 RESID 27 (E): -0.536 0.234 ----- -0.141 1.202 -0.008 RESID 28 (L): 1.164 0.040 ----- -0.982 -1.190 0.468 RESID 29 (S): -0.411 -0.195 ----- -0.290 -0.379 -0.332 RESID 30 (L): 1.176 0.249 ----- -2.599 -0.135 0.938 RESID 31 (Q): 2.412 0.521 ----- -1.186 -1.272 0.903 RESID 32 (I): -0.540 -0.840 ----- 1.850 0.478 -0.440 RESID 33 (G): 1.390 ----- ----- -0.474 ----- 0.243 RESID 34 (D): 0.561 -0.256 ----- 2.355 -1.275 1.144 RESID 35 (T): 2.076 0.056 ----- 0.129 -1.673 0.115 RESID 36 (V): 1.079 0.308 ----- -2.336 -1.047 0.060 RESID 37 (H): 2.526 -0.161 ----- -1.750 -1.875 -0.280 RESID 38 (I): 0.127 -0.380 ----- 0.496 0.245 -0.061 RESID 39 (L): -0.699 -0.377 ----- 0.137 0.072 0.528 RESID 40 (E): -1.867 3.311 ----- ----- ----- ----- RESID 41 (T): 3.056 -0.486 ----- -0.313 0.025 -0.356 RESID 43 (E): 1.981 -0.191 ----- 1.897 -2.613 -0.254 RESID 44 (G): ----- ----- ----- -0.330 ----- ----- RESID 45 (W): 4.038 -0.099 ----- ----- ----- 1.143 RESID 46 (Y): ----- 0.961 ----- -3.002 -0.101 ----- RESID 47 (R): -3.638 0.186 ----- -0.201 -1.553 -0.694 RESID 48 (G): 0.327 ----- ----- 0.067 ----- 0.267 RESID 49 (Y): 0.180 0.278 ----- -1.885 1.041 -0.059 RESID 50 (T): 1.230 0.722 ----- -1.254 -0.628 1.035 RESID 51 (L): 1.117 -0.174 ----- 0.301 -2.044 0.262 RESID 52 (R): -1.343 0.087 ----- 0.525 -0.039 -0.202 RESID 53 (K): 5.040 0.074 ----- -0.575 -1.177 0.202 RESID 54 (K): 0.159 -0.104 ----- 0.257 -0.382 -0.194 RESID 55 (S): -1.364 -0.164 ----- -1.131 0.456 -0.062 RESID 56 (K): 1.393 0.200 ----- -0.175 0.780 0.017 RESID 57 (K): 3.683 0.857 ----- -1.325 0.311 0.396 RESID 58 (G): 2.669 ----- ----- 0.278 ----- 0.762 RESID 59 (I): -2.556 1.048 ----- 0.159 -0.940 0.302 RESID 60 (F): 2.768 -0.063 ----- -1.158 -3.006 0.269 RESID 61 (P): ----- -0.626 ----- 0.026 -1.405 ----- RESID 62 (A): -2.961 -0.748 ----- -0.802 -0.438 -0.693 RESID 63 (S): -2.056 -0.030 ----- -1.365 -0.468 -0.268 RESID 64 (Y): 2.962 -0.327 ----- -1.348 -1.639 -0.138 RESID 65 (I): -0.360 0.196 ----- -2.878 1.596 0.210 RESID 66 (H): -0.207 0.230 ----- -1.050 -2.476 0.055 RESID 67 (L): 2.862 -0.369 ----- 0.105 -1.035 0.211 RESID 68 (K): -0.653 0.024 ----- -0.584 -0.516 -0.192 RESID 69 (E): -3.060 0.056 ----- -0.783 1.113 -0.141 RESID 70 (A): -4.099 0.049 ----- -0.917 1.238 -0.236 RESID 71 (I): -1.715 -0.008 ----- -0.545 -0.311 -0.261 RESID 72 (V): 3.741 0.002 ----- -1.294 0.276 -0.197 RESID 73 (E): 2.985 -0.132 ----- 0.767 1.356 -0.208 DATA CS_STAT_INFO N RMS: 2.553 ppm Count: 56 Average Difference: -0.409 +/- 2.543 ppm DATA CS_STAT_INFO HA RMS: 0.608 ppm Count: 54 Average Difference: -0.106 +/- 0.604 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.206 ppm Count: 58 Average Difference: 0.504 +/- 1.106 ppm DATA CS_STAT_INFO CB RMS: 1.228 ppm Count: 52 Average Difference: 0.413 +/- 1.168 ppm DATA CS_STAT_INFO HN RMS: 0.448 ppm Count: 55 Average Difference: -0.104 +/- 0.440 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 13 (Y): HA 5.560 5.560 4.636 0.924 RESID 13 (Y): CA 55.860 55.860 56.445 -0.585 RESID 13 (Y): CB 42.440 42.440 41.322 1.118 RESID 14 (G): N 105.400 105.400 106.883 -1.483 RESID 14 (G): CA 45.240 45.240 43.390 1.850 RESID 14 (G): H 8.406 8.406 8.627 -0.221 RESID 15 (V): N 118.900 118.900 121.424 -2.524 RESID 15 (V): HA 5.330 5.330 4.824 0.506 RESID 15 (V): CA 59.210 59.210 60.412 -1.202 RESID 15 (V): CB 35.740 35.740 35.754 -0.014 RESID 15 (V): H 8.854 8.854 8.564 0.290 RESID 16 (A): N 129.400 129.400 127.900 1.500 RESID 16 (A): HA 5.000 5.000 4.965 0.035 RESID 16 (A): CA 52.000 52.000 50.644 1.356 RESID 16 (A): CB 19.330 19.330 20.403 -1.073 RESID 16 (A): H 9.112 9.112 9.033 0.079 RESID 17 (F): N 123.900 123.900 124.986 -1.086 RESID 17 (F): HA 4.740 4.740 4.681 0.059 RESID 17 (F): CA 56.230 56.230 57.553 -1.323 RESID 17 (F): CB 40.000 40.000 39.442 0.558 RESID 17 (F): H 8.785 8.785 8.541 0.244 RESID 18 (Y): N 118.100 118.100 117.655 0.445 RESID 18 (Y): HA 4.490 4.490 4.447 0.043 RESID 18 (Y): CA 55.300 55.300 57.029 -1.729 RESID 18 (Y): CB 42.810 42.810 41.516 1.294 RESID 18 (Y): H 7.288 7.288 7.527 -0.239 RESID 19 (N): N 116.800 116.800 120.883 -4.083 RESID 19 (N): HA 4.710 4.710 4.952 -0.242 RESID 19 (N): CA 52.940 52.940 54.086 -1.146 RESID 19 (N): CB 39.060 39.060 39.671 -0.611 RESID 19 (N): H 8.122 8.122 8.878 -0.756 RESID 20 (Y): N 122.000 122.000 123.457 -1.457 RESID 20 (Y): HA 4.710 4.710 4.690 0.020 RESID 20 (Y): CA 57.720 57.720 58.119 -0.399 RESID 20 (Y): CB 42.250 42.250 42.689 -0.439 RESID 20 (Y): H 8.994 8.994 8.550 0.444 RESID 21 (D): N 128.500 128.500 121.608 6.892 RESID 21 (D): HA 4.790 4.790 5.192 -0.402 RESID 21 (D): CA 52.370 52.370 51.869 0.501 RESID 21 (D): CB 41.130 41.130 43.594 -2.464 RESID 21 (D): H 7.839 7.839 7.735 0.104 RESID 22 (A): N 125.200 125.200 124.347 0.853 RESID 22 (A): HA 4.050 4.050 4.482 -0.432 RESID 22 (A): CA 52.940 52.940 52.404 0.536 RESID 22 (A): CB 20.450 20.450 19.864 0.586 RESID 22 (A): H 8.107 8.107 8.125 -0.018 RESID 23 (R): N 122.200 122.200 120.509 1.691 RESID 23 (R): HA 4.350 4.350 4.287 0.063 RESID 23 (R): CA 55.490 55.490 57.053 -1.562 RESID 23 (R): CB 30.700 30.700 30.883 -0.183 RESID 23 (R): H 8.889 8.889 8.749 0.140 RESID 24 (G): N 105.200 105.200 104.853 0.347 RESID 24 (G): CA 44.500 44.500 44.883 -0.383 RESID 24 (G): H 7.267 7.267 7.542 -0.275 RESID 25 (A): N 122.200 122.200 121.115 1.085 RESID 25 (A): HA 4.160 4.160 4.225 -0.065 RESID 25 (A): CA 54.440 54.440 53.927 0.513 RESID 25 (A): CB 18.770 18.770 18.865 -0.095 RESID 25 (A): H 8.621 8.621 8.243 0.378 RESID 26 (D): N 114.700 114.700 117.941 -3.241 RESID 26 (D): HA 4.700 4.700 4.840 -0.140 RESID 26 (D): CA 53.870 53.870 54.047 -0.177 RESID 26 (D): CB 40.390 40.390 40.859 -0.469 RESID 26 (D): H 8.949 8.949 8.334 0.615 RESID 27 (E): N 118.800 118.800 117.578 1.222 RESID 27 (E): HA 5.220 5.220 4.916 0.304 RESID 27 (E): CA 54.930 54.930 54.575 0.354 RESID 27 (E): CB 32.880 32.880 33.155 -0.275 RESID 27 (E): H 7.542 7.542 7.610 -0.068 RESID 28 (L): N 121.400 121.400 120.571 0.829 RESID 28 (L): HA 4.760 4.760 4.796 -0.036 RESID 28 (L): CA 53.120 53.120 54.483 -1.363 RESID 28 (L): CB 44.500 44.500 45.629 -1.129 RESID 28 (L): H 8.897 8.897 8.208 0.689 RESID 29 (S): N 115.700 115.700 118.412 -2.712 RESID 29 (S): HA 5.030 5.030 5.073 -0.043 RESID 29 (S): CA 58.470 58.470 59.116 -0.646 RESID 29 (S): CB 63.690 63.690 64.016 -0.326 RESID 29 (S): H 7.949 7.949 8.472 -0.523 RESID 30 (L): N 121.300 121.300 119.136 2.164 RESID 30 (L): HA 4.800 4.800 4.774 0.026 RESID 30 (L): CA 52.940 52.940 55.002 -2.062 RESID 30 (L): CB 46.370 46.370 45.733 0.637 RESID 30 (L): H 9.503 9.503 8.584 0.919 RESID 31 (Q): N 123.100 123.100 121.343 1.757 RESID 31 (Q): HA 5.070 5.070 4.769 0.301 RESID 31 (Q): CA 52.940 52.940 53.965 -1.025 RESID 31 (Q): CB 31.190 31.190 32.549 -1.359 RESID 31 (Q): H 9.152 9.152 8.621 0.531 RESID 32 (I): N 120.800 120.800 121.154 -0.354 RESID 32 (I): HA 3.030 3.030 3.992 -0.962 RESID 32 (I): CA 64.250 64.250 62.130 2.120 RESID 32 (I): CB 37.940 37.940 37.701 0.239 RESID 32 (I): H 8.019 8.019 8.611 -0.592 RESID 33 (G): N 115.700 115.700 114.404 1.296 RESID 33 (G): CA 44.500 44.500 44.851 -0.351 RESID 33 (G): H 8.777 8.777 8.890 -0.113 RESID 34 (D): N 122.300 122.300 121.259 1.041 RESID 34 (D): HA 4.640 4.640 4.811 -0.171 RESID 34 (D): CA 55.860 55.860 53.939 1.921 RESID 34 (D): CB 41.310 41.310 43.390 -2.080 RESID 34 (D): H 8.690 8.690 7.505 1.185 RESID 35 (T): N 117.900 117.900 114.964 2.936 RESID 35 (T): HA 5.160 5.160 5.421 -0.261 RESID 35 (T): CA 61.450 61.450 61.182 0.268 RESID 35 (T): CB 69.090 69.090 71.564 -2.474 RESID 35 (T): H 8.389 8.389 8.347 0.042 RESID 36 (V): N 118.200 118.200 116.235 1.965 RESID 36 (V): HA 5.100 5.100 4.422 0.678 RESID 36 (V): CA 57.910 57.910 60.304 -2.394 RESID 36 (V): CB 34.190 34.190 34.853 -0.663 RESID 36 (V): H 9.019 9.019 9.025 -0.006 RESID 37 (H): N 122.100 122.100 119.480 2.620 RESID 37 (H): HA 4.840 4.840 4.955 -0.115 RESID 37 (H): CA 52.560 52.560 54.278 -1.718 RESID 37 (H): CB 31.260 31.260 33.667 -2.407 RESID 37 (H): H 8.489 8.489 8.676 -0.187 RESID 38 (I): N 126.400 126.400 123.946 2.454 RESID 38 (I): HA 3.780 3.780 4.155 -0.375 RESID 38 (I): CA 61.640 61.640 60.745 0.895 RESID 38 (I): CB 38.880 38.880 39.324 -0.444 RESID 38 (I): H 8.636 8.636 8.156 0.480 RESID 39 (L): N 126.000 126.000 125.957 0.043 RESID 39 (L): HA 4.400 4.400 4.799 -0.399 RESID 39 (L): CA 55.490 55.490 55.332 0.158 RESID 39 (L): CB 43.750 43.750 43.685 0.065 RESID 39 (L): H 9.162 9.162 8.703 0.459 RESID 40 (E): N 115.100 115.100 117.348 -2.248 RESID 40 (E): HA 7.895 7.895 4.733 3.162 RESID 41 (T): N 116.400 116.400 112.756 3.644 RESID 41 (T): HA 4.270 4.270 5.087 -0.817 RESID 41 (T): CA 60.890 60.890 60.702 0.188 RESID 41 (T): CB 69.650 69.650 70.849 -1.199 RESID 41 (T): H 8.162 8.162 8.513 -0.351 RESID 43 (E): N 123.300 123.300 122.785 0.515 RESID 43 (E): HA 4.270 4.270 3.910 0.360 RESID 43 (E): CA 57.350 57.350 56.951 0.399 RESID 43 (E): CB 26.790 26.790 28.731 -1.941 RESID 43 (E): H 8.108 8.108 9.034 -0.926 RESID 44 (G): CA 45.440 45.440 45.186 0.254 RESID 45 (W): N 124.100 124.100 118.854 5.246 RESID 45 (W): HA 4.690 4.690 4.639 0.051 RESID 45 (W): H 8.590 8.590 7.411 1.179 RESID 46 (Y): HA 5.600 5.600 4.682 0.918 RESID 46 (Y): CA 54.060 54.060 57.194 -3.134 RESID 46 (Y): CB 42.060 42.060 40.129 1.931 RESID 47 (R): N 118.100 118.100 122.482 -4.382 RESID 47 (R): HA 5.070 5.070 4.590 0.480 RESID 47 (R): CA 54.060 54.060 54.448 -0.388 RESID 47 (R): CB 33.250 33.250 33.838 -0.588 RESID 47 (R): H 8.495 8.495 8.831 -0.336 RESID 48 (G): N 114.000 114.000 114.301 -0.301 RESID 48 (G): CA 46.560 46.560 46.612 -0.052 RESID 48 (G): H 9.183 9.183 9.100 0.083 RESID 49 (Y): N 116.200 116.200 116.508 -0.308 RESID 49 (Y): HA 5.380 5.380 5.067 0.313 RESID 49 (Y): CA 55.110 55.110 56.864 -1.754 RESID 49 (Y): CB 40.750 40.750 39.707 1.043 RESID 49 (Y): H 8.199 8.199 8.365 -0.166 RESID 50 (T): N 112.200 112.200 111.363 0.837 RESID 50 (T): HA 5.120 5.120 4.298 0.822 RESID 50 (T): CA 59.770 59.770 61.410 -1.641 RESID 50 (T): CB 69.460 69.460 70.221 -0.761 RESID 50 (T): H 9.436 9.436 8.268 1.168 RESID 51 (L): N 121.300 121.300 120.743 0.557 RESID 51 (L): HA 4.230 4.230 4.274 -0.044 RESID 51 (L): CA 56.790 56.790 55.950 0.841 RESID 51 (L): CB 40.000 40.000 42.009 -2.009 RESID 51 (L): H 8.313 8.313 8.174 0.139 RESID 52 (R): N 116.600 116.600 118.799 -2.199 RESID 52 (R): HA 4.250 4.250 4.010 0.240 RESID 52 (R): CA 57.350 57.350 57.877 -0.527 RESID 52 (R): CB 30.510 30.510 30.430 0.080 RESID 52 (R): H 8.053 8.053 7.571 0.482 RESID 53 (K): N 122.600 122.600 116.000 6.600 RESID 53 (K): HA 4.620 4.620 4.493 0.127 RESID 53 (K): CA 54.620 54.620 55.746 -1.126 RESID 53 (K): CB 32.310 32.310 33.691 -1.381 RESID 53 (K): H 7.655 7.655 7.795 -0.140 RESID 54 (K): N 124.900 124.900 125.365 -0.465 RESID 54 (K): HA 4.090 4.090 4.307 -0.217 RESID 54 (K): CA 58.470 58.470 58.467 0.003 RESID 54 (K): CB 32.130 32.130 32.388 -0.258 RESID 54 (K): H 8.499 8.499 8.749 -0.250 RESID 55 (S): N 110.100 110.100 114.333 -4.233 RESID 55 (S): HA 4.140 4.140 4.299 -0.159 RESID 55 (S): CA 58.470 58.470 60.070 -1.600 RESID 55 (S): CB 63.310 63.310 63.407 -0.097 RESID 55 (S): H 7.862 7.862 8.029 -0.167 RESID 56 (K): N 124.000 124.000 121.330 2.670 RESID 56 (K): HA 4.700 4.700 4.313 0.387 RESID 56 (K): CA 54.810 54.810 56.074 -1.264 RESID 56 (K): CB 33.250 33.250 31.195 2.055 RESID 56 (K): H 7.481 7.481 8.247 -0.766 RESID 57 (K): N 125.700 125.700 122.213 3.487 RESID 57 (K): HA 5.330 5.330 4.617 0.713 RESID 57 (K): CA 54.620 54.620 55.126 -0.506 RESID 57 (K): CB 34.240 34.240 35.254 -1.014 RESID 57 (K): H 8.475 8.475 7.797 0.678 RESID 58 (G): N 109.400 109.400 106.672 2.728 RESID 58 (G): CA 45.620 45.620 44.882 0.738 RESID 58 (G): H 9.073 9.073 8.834 0.239 RESID 59 (I): N 113.900 113.900 117.648 -3.748 RESID 59 (I): HA 6.000 6.000 5.279 0.721 RESID 59 (I): CA 59.590 59.590 58.948 0.642 RESID 59 (I): CB 41.140 41.140 41.756 -0.616 RESID 59 (I): H 8.628 8.628 8.329 0.299 RESID 60 (F): N 116.900 116.900 115.561 1.339 RESID 60 (F): HA 5.120 5.120 5.145 -0.025 RESID 60 (F): CA 54.060 54.060 55.002 -0.942 RESID 60 (F): CB 37.190 37.190 40.126 -2.936 RESID 60 (F): H 8.724 8.724 8.755 -0.031 RESID 61 (P): HA 3.480 3.480 3.344 0.136 RESID 61 (P): CA 62.200 62.200 62.380 -0.180 RESID 61 (P): CB 31.190 31.190 30.843 0.347 RESID 62 (A): N 124.600 124.600 127.827 -3.227 RESID 62 (A): HA 3.720 3.720 4.351 -0.631 RESID 62 (A): CA 54.370 54.370 54.756 -0.386 RESID 62 (A): CB 17.650 17.650 18.532 -0.882 RESID 62 (A): H 7.898 7.898 8.692 -0.794 RESID 63 (S): N 109.700 109.700 113.069 -3.369 RESID 63 (S): HA 4.200 4.200 4.346 -0.146 RESID 63 (S): CA 59.400 59.400 60.979 -1.579 RESID 63 (S): CB 62.380 62.380 62.992 -0.612 RESID 63 (S): H 8.030 8.030 8.415 -0.385 RESID 64 (Y): N 120.300 120.300 118.903 1.397 RESID 64 (Y): HA 4.260 4.260 4.721 -0.461 RESID 64 (Y): CA 57.720 57.720 56.751 0.969 RESID 64 (Y): CB 37.560 37.560 37.767 -0.207 RESID 64 (Y): H 7.124 7.124 7.403 -0.279 RESID 65 (I): N 118.000 118.000 117.453 0.547 RESID 65 (I): HA 4.830 4.830 5.113 -0.283 RESID 65 (I): CA 56.980 56.980 59.115 -2.135 RESID 65 (I): CB 39.630 39.630 42.537 -2.907 RESID 65 (I): H 7.671 7.671 7.648 0.023 RESID 66 (H): N 124.500 124.500 122.222 2.278 RESID 66 (H): HA 5.130 5.130 4.855 0.275 RESID 66 (H): CA 53.060 53.060 55.012 -1.952 RESID 66 (H): CB 30.510 30.510 34.087 -3.577 RESID 66 (H): H 9.159 9.159 8.942 0.217 RESID 67 (L): N 127.400 127.400 127.112 0.288 RESID 67 (L): HA 4.560 4.560 4.480 0.080 RESID 67 (L): CA 55.300 55.300 56.118 -0.818 RESID 67 (L): CB 42.060 42.060 42.604 -0.544 RESID 67 (L): H 8.979 8.979 8.703 0.276 RESID 68 (K): N 121.900 121.900 123.180 -1.280 RESID 68 (K): HA 4.490 4.490 4.595 -0.105 RESID 68 (K): CA 55.110 55.110 55.446 -0.336 RESID 68 (K): CB 34.610 34.610 33.126 1.484 RESID 68 (K): H 8.499 8.499 8.860 -0.361 RESID 69 (E): N 122.100 122.100 117.658 4.442 RESID 69 (E): HA 4.290 4.290 3.931 0.359 RESID 69 (E): CA 56.610 56.610 57.181 -0.570 RESID 69 (E): CB 30.330 30.330 30.216 0.114 RESID 69 (E): H 8.569 8.569 8.223 0.346 RESID 70 (A): N 123.300 123.300 123.092 0.208 RESID 70 (A): HA 4.210 4.210 4.397 -0.187 RESID 70 (A): CA 51.810 51.810 52.282 -0.472 RESID 70 (A): CB 19.700 19.700 19.167 0.533 RESID 70 (A): H 8.181 8.181 8.358 -0.177 RESID 71 (I): N 120.000 120.000 123.635 -3.635 RESID 71 (I): HA 4.070 4.070 4.176 -0.106 RESID 71 (I): CA 60.330 60.330 60.927 -0.597 RESID 71 (I): CB 38.690 38.690 39.350 -0.660 RESID 71 (I): H 7.789 7.789 8.552 -0.763 RESID 72 (V): N 124.400 124.400 120.618 3.782 RESID 72 (V): HA 4.070 4.070 4.419 -0.349 RESID 72 (V): CA 61.640 61.640 61.065 0.576 RESID 72 (V): CB 32.690 32.690 34.399 -1.709 RESID 72 (V): H 8.089 8.089 8.156 -0.067 RESID 73 (E): N 125.940 125.940 122.226 3.714 RESID 73 (E): HA 4.300 4.300 4.699 -0.399 RESID 73 (E): CA 56.610 56.610 56.611 -0.001 RESID 73 (E): CB 30.710 30.710 31.065 -0.355 RESID 73 (E): H 8.464 8.464 8.762 -0.298 N HA C CA CB H RESID 14 (G): -1.483 ----- ----- 1.850 ----- -0.221 RESID 15 (V): -2.524 0.506 ----- -1.202 -0.014 0.290 RESID 16 (A): 1.500 0.035 ----- 1.356 -1.073 0.079 RESID 17 (F): -1.086 0.059 ----- -1.323 0.558 0.244 RESID 18 (Y): 0.445 0.043 ----- -1.729 1.294 -0.239 RESID 19 (N): -4.083 -0.242 ----- -1.146 -0.611 -0.756 RESID 20 (Y): -1.457 0.020 ----- -0.399 -0.439 0.444 RESID 21 (D): 6.892 -0.402 ----- 0.501 -2.464 0.104 RESID 22 (A): 0.853 -0.432 ----- 0.536 0.586 -0.018 RESID 23 (R): 1.691 0.063 ----- -1.562 -0.183 0.140 RESID 24 (G): 0.347 ----- ----- -0.383 ----- -0.275 RESID 25 (A): 1.085 -0.065 ----- 0.513 -0.095 0.378 RESID 26 (D): -3.241 -0.140 ----- -0.177 -0.469 0.615 RESID 27 (E): 1.222 0.304 ----- 0.354 -0.275 -0.068 RESID 28 (L): 0.829 -0.036 ----- -1.363 -1.129 0.689 RESID 29 (S): -2.712 -0.043 ----- -0.646 -0.326 -0.523 RESID 30 (L): 2.164 0.026 ----- -2.062 0.637 0.919 RESID 31 (Q): 1.757 0.301 ----- -1.025 -1.359 0.531 RESID 32 (I): -0.354 -0.962 ----- 2.120 0.239 -0.592 RESID 33 (G): 1.296 ----- ----- -0.351 ----- -0.113 RESID 34 (D): 1.041 -0.171 ----- 1.921 -2.080 1.185 RESID 35 (T): 2.936 -0.261 ----- 0.268 -2.474 0.042 RESID 36 (V): 1.965 0.678 ----- -2.394 -0.663 -0.006 RESID 37 (H): 2.620 -0.115 ----- -1.718 -2.407 -0.187 RESID 38 (I): 2.454 -0.375 ----- 0.895 -0.444 0.480 RESID 39 (L): 0.043 -0.399 ----- 0.158 0.065 0.459 RESID 40 (E): -2.248 3.162 ----- ----- ----- ----- RESID 41 (T): 3.644 -0.817 ----- 0.188 -1.199 -0.351 RESID 43 (E): 0.515 0.360 ----- 0.399 -1.941 -0.926 RESID 44 (G): ----- ----- ----- 0.254 ----- ----- RESID 45 (W): 5.246 0.051 ----- ----- ----- 1.179 RESID 46 (Y): ----- 0.918 ----- -3.134 1.931 ----- RESID 47 (R): -4.382 0.480 ----- -0.388 -0.588 -0.336 RESID 48 (G): -0.301 ----- ----- -0.052 ----- 0.083 RESID 49 (Y): -0.308 0.313 ----- -1.754 1.043 -0.166 RESID 50 (T): 0.837 0.822 ----- -1.641 -0.761 1.168 RESID 51 (L): 0.557 -0.044 ----- 0.841 -2.009 0.139 RESID 52 (R): -2.199 0.240 ----- -0.527 0.080 0.482 RESID 53 (K): 6.600 0.127 ----- -1.126 -1.381 -0.140 RESID 54 (K): -0.465 -0.217 ----- 0.003 -0.258 -0.250 RESID 55 (S): -4.233 -0.159 ----- -1.600 -0.097 -0.167 RESID 56 (K): 2.670 0.387 ----- -1.264 2.055 -0.766 RESID 57 (K): 3.487 0.713 ----- -0.506 -1.014 0.678 RESID 58 (G): 2.728 ----- ----- 0.738 ----- 0.239 RESID 59 (I): -3.748 0.721 ----- 0.642 -0.616 0.299 RESID 60 (F): 1.339 -0.025 ----- -0.942 -2.936 -0.031 RESID 61 (P): ----- 0.136 ----- -0.180 0.347 ----- RESID 62 (A): -3.227 -0.631 ----- -0.386 -0.882 -0.794 RESID 63 (S): -3.369 -0.146 ----- -1.579 -0.612 -0.385 RESID 64 (Y): 1.397 -0.461 ----- 0.969 -0.207 -0.279 RESID 65 (I): 0.547 -0.283 ----- -2.135 -2.907 0.023 RESID 66 (H): 2.278 0.275 ----- -1.952 -3.577 0.217 RESID 67 (L): 0.288 0.080 ----- -0.818 -0.544 0.276 RESID 68 (K): -1.280 -0.105 ----- -0.336 1.484 -0.361 RESID 69 (E): 4.442 0.359 ----- -0.570 0.114 0.346 RESID 70 (A): 0.208 -0.187 ----- -0.472 0.533 -0.177 RESID 71 (I): -3.635 -0.106 ----- -0.597 -0.660 -0.763 RESID 72 (V): 3.782 -0.349 ----- 0.576 -1.709 -0.067 RESID 73 (E): 3.714 -0.399 ----- -0.001 -0.355 -0.298 DATA CS_STAT_INFO N RMS: 2.696 ppm Count: 56 Average Difference: -0.519 +/- 2.670 ppm DATA CS_STAT_INFO HA RMS: 0.590 ppm Count: 54 Average Difference: -0.084 +/- 0.589 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.180 ppm Count: 58 Average Difference: 0.430 +/- 1.109 ppm DATA CS_STAT_INFO CB RMS: 1.332 ppm Count: 52 Average Difference: 0.551 +/- 1.225 ppm DATA CS_STAT_INFO HN RMS: 0.489 ppm Count: 55 Average Difference: -0.045 +/- 0.491 ppm