For BMRB entry 18255: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 3.960 3.960 4.172 -0.212 RESID 2 (A): CA 51.700 51.700 52.965 -1.265 RESID 2 (A): CB 19.700 19.700 19.339 0.361 RESID 8 (H): C 175.200 175.200 174.361 0.839 RESID 8 (H): CA 56.600 56.600 55.781 0.819 RESID 8 (H): CB 30.800 30.800 29.429 1.371 RESID 9 (M): N 121.800 121.800 125.763 -3.963 RESID 9 (M): C 176.400 176.400 175.888 0.512 RESID 9 (M): CA 55.800 55.800 55.383 0.417 RESID 9 (M): CB 32.800 32.800 33.195 -0.395 RESID 9 (M): H 8.470 8.470 7.728 0.742 RESID 10 (G): N 109.800 109.800 110.296 -0.496 RESID 10 (G): C 174.100 174.100 175.414 -1.314 RESID 10 (G): CA 45.300 45.300 44.294 1.006 RESID 10 (G): H 8.490 8.490 8.590 -0.100 RESID 11 (T): N 113.600 113.600 116.341 -2.741 RESID 11 (T): HA 3.710 3.710 3.893 -0.183 RESID 11 (T): C 174.600 174.600 176.796 -2.196 RESID 11 (T): CA 62.400 62.400 65.969 -3.569 RESID 11 (T): CB 70.100 70.100 68.743 1.357 RESID 11 (T): H 8.100 8.100 8.388 -0.288 RESID 12 (L): N 123.900 123.900 120.098 3.802 RESID 12 (L): HA 4.300 4.300 4.547 -0.247 RESID 12 (L): C 177.400 177.400 175.784 1.616 RESID 12 (L): CA 55.600 55.600 56.717 -1.117 RESID 12 (L): CB 42.100 42.100 42.587 -0.488 RESID 12 (L): H 8.350 8.350 7.800 0.550 RESID 13 (E): N 121.300 121.300 117.811 3.489 RESID 13 (E): HA 4.190 4.190 4.949 -0.759 RESID 13 (E): C 176.200 176.200 174.875 1.325 RESID 13 (E): CA 56.900 56.900 54.827 2.073 RESID 13 (E): CB 30.000 30.000 31.026 -1.026 RESID 13 (E): H 8.420 8.420 8.336 0.084 RESID 14 (A): N 124.100 124.100 127.101 -3.001 RESID 14 (A): HA 4.260 4.260 4.456 -0.196 RESID 14 (A): C 177.700 177.700 175.469 2.231 RESID 14 (A): CA 52.700 52.700 52.336 0.365 RESID 14 (A): CB 19.100 19.100 20.298 -1.198 RESID 14 (A): H 8.260 8.260 9.045 -0.785 RESID 15 (Q): N 119.100 119.100 123.600 -4.500 RESID 15 (Q): HA 4.360 4.360 4.334 0.026 RESID 15 (Q): C 176.200 176.200 176.125 0.075 RESID 15 (Q): CA 55.900 55.900 56.080 -0.180 RESID 15 (Q): CB 29.300 29.300 28.871 0.429 RESID 15 (Q): H 8.340 8.340 8.449 -0.109 RESID 16 (T): N 114.600 114.600 121.731 -7.131 RESID 16 (T): HA 4.320 4.320 4.378 -0.058 RESID 16 (T): C 174.300 174.300 173.639 0.661 RESID 16 (T): CA 61.900 61.900 62.530 -0.630 RESID 16 (T): CB 69.700 69.700 69.134 0.566 RESID 16 (T): H 8.160 8.160 8.785 -0.625 RESID 17 (Q): N 122.200 122.200 120.246 1.954 RESID 17 (Q): C 175.800 175.800 174.155 1.645 RESID 17 (Q): CA 55.900 55.900 55.938 -0.037 RESID 17 (Q): CB 29.600 29.600 29.718 -0.118 RESID 17 (Q): H 8.410 8.410 7.929 0.481 RESID 18 (G): N 110.100 110.100 108.473 1.627 RESID 18 (G): CA 44.600 44.600 44.831 -0.232 RESID 18 (G): H 8.340 8.340 7.900 0.440 RESID 19 (P): HA 4.430 4.430 4.479 -0.049 RESID 19 (P): C 177.500 177.500 176.817 0.683 RESID 19 (P): CA 63.500 63.500 63.941 -0.441 RESID 19 (P): CB 32.100 32.100 32.627 -0.527 RESID 20 (G): N 109.600 109.600 104.101 5.499 RESID 20 (G): C 174.000 174.000 174.022 -0.022 RESID 20 (G): CA 45.200 45.200 44.983 0.217 RESID 20 (G): H 8.620 8.620 7.596 1.024 RESID 21 (S): N 115.300 115.300 116.134 -0.834 RESID 21 (S): HA 4.460 4.460 4.764 -0.304 RESID 21 (S): C 174.700 174.700 175.512 -0.812 RESID 21 (S): CA 58.400 58.400 59.379 -0.979 RESID 21 (S): CB 64.000 64.000 64.629 -0.629 RESID 21 (S): H 8.240 8.240 8.632 -0.392 RESID 22 (M): N 122.000 122.000 119.400 2.600 RESID 22 (M): HA 4.530 4.530 4.559 -0.029 RESID 22 (M): C 176.000 176.000 174.401 1.599 RESID 22 (M): CA 55.700 55.700 55.361 0.339 RESID 22 (M): CB 32.600 32.600 34.524 -1.924 RESID 22 (M): H 8.570 8.570 8.127 0.443 RESID 23 (D): N 120.600 120.600 120.092 0.508 RESID 23 (D): HA 4.630 4.630 4.835 -0.205 RESID 23 (D): C 175.700 175.700 175.661 0.039 RESID 23 (D): CA 54.800 54.800 53.149 1.651 RESID 23 (D): CB 41.000 41.000 41.788 -0.788 RESID 23 (D): H 8.330 8.330 7.756 0.574 RESID 24 (D): N 119.800 119.800 117.798 2.002 RESID 24 (D): HA 4.660 4.660 4.742 -0.082 RESID 24 (D): C 175.800 175.800 176.885 -1.085 RESID 24 (D): CA 54.100 54.100 54.154 -0.054 RESID 24 (D): CB 41.300 41.300 41.323 -0.023 RESID 24 (D): H 8.250 8.250 8.640 -0.390 RESID 25 (E): N 120.600 120.600 121.590 -0.990 RESID 25 (E): HA 4.220 4.220 4.475 -0.255 RESID 25 (E): C 175.200 175.200 175.254 -0.054 RESID 25 (E): CA 56.400 56.400 55.110 1.290 RESID 25 (E): CB 30.500 30.500 27.703 2.797 RESID 25 (E): H 8.190 8.190 8.129 0.061 RESID 26 (L): N 121.500 121.500 122.858 -1.358 RESID 26 (L): HA 4.540 4.540 4.211 0.329 RESID 26 (L): C 175.200 175.200 175.845 -0.645 RESID 26 (L): CA 54.000 54.000 55.443 -1.443 RESID 26 (L): CB 43.700 43.700 42.103 1.597 RESID 26 (L): H 8.270 8.270 8.141 0.129 RESID 27 (Y): N 119.400 119.400 121.095 -1.695 RESID 27 (Y): HA 4.970 4.970 5.172 -0.202 RESID 27 (Y): C 173.100 173.100 174.960 -1.860 RESID 27 (Y): CA 56.700 56.700 56.867 -0.167 RESID 27 (Y): CB 43.900 43.900 42.548 1.352 RESID 27 (Y): H 9.250 9.250 9.046 0.204 RESID 28 (F): N 114.700 114.700 119.177 -4.477 RESID 28 (F): HA 5.070 5.070 4.887 0.183 RESID 28 (F): C 178.100 178.100 174.739 3.361 RESID 28 (F): CA 57.100 57.100 56.109 0.991 RESID 28 (F): CB 42.500 42.500 43.810 -1.310 RESID 28 (F): H 9.510 9.510 9.376 0.134 RESID 29 (V): N 121.100 121.100 122.020 -0.920 RESID 29 (V): HA 4.480 4.480 4.661 -0.181 RESID 29 (V): C 175.200 175.200 175.307 -0.107 RESID 29 (V): CA 64.000 64.000 62.246 1.754 RESID 29 (V): CB 31.900 31.900 31.601 0.299 RESID 29 (V): H 9.110 9.110 8.824 0.286 RESID 30 (V): N 119.800 119.800 119.682 0.118 RESID 30 (V): HA 5.550 5.550 5.663 -0.113 RESID 30 (V): C 173.800 173.800 174.186 -0.386 RESID 30 (V): CA 58.000 58.000 59.079 -1.079 RESID 30 (V): CB 36.100 36.100 36.206 -0.106 RESID 30 (V): H 8.890 8.890 9.214 -0.324 RESID 31 (R): N 119.700 119.700 118.462 1.238 RESID 31 (R): HA 5.190 5.190 4.891 0.299 RESID 31 (R): CA 53.500 53.500 55.233 -1.733 RESID 31 (R): CB 34.100 34.100 33.352 0.748 RESID 31 (R): H 8.980 8.980 9.159 -0.179 RESID 32 (N): HA 4.240 4.240 4.633 -0.393 RESID 32 (N): C 176.600 176.600 174.318 2.282 RESID 32 (N): CA 49.700 49.700 52.923 -3.223 RESID 32 (N): CB 36.700 36.700 40.205 -3.505 RESID 33 (N): N 114.800 114.800 118.637 -3.837 RESID 33 (N): HA 4.290 4.290 4.300 -0.010 RESID 33 (N): C 175.600 175.600 175.080 0.520 RESID 33 (N): CA 55.500 55.500 55.211 0.289 RESID 33 (N): CB 37.800 37.800 38.034 -0.234 RESID 33 (N): H 7.760 7.760 8.757 -0.997 RESID 34 (E): N 116.900 116.900 117.416 -0.516 RESID 34 (E): HA 4.310 4.310 4.291 0.019 RESID 34 (E): C 176.200 176.200 177.274 -1.074 RESID 34 (E): CA 55.900 55.900 56.425 -0.525 RESID 34 (E): CB 29.500 29.500 29.802 -0.302 RESID 34 (E): H 7.340 7.340 7.982 -0.642 RESID 35 (G): N 107.000 107.000 108.085 -1.085 RESID 35 (G): C 173.400 173.400 173.902 -0.502 RESID 35 (G): CA 45.400 45.400 45.379 0.021 RESID 35 (G): H 7.720 7.720 8.528 -0.808 RESID 36 (Q): N 117.700 117.700 117.398 0.302 RESID 36 (Q): HA 4.280 4.280 3.869 0.411 RESID 36 (Q): CA 54.500 54.500 54.689 -0.189 RESID 36 (Q): CB 29.500 29.500 29.994 -0.494 RESID 36 (Q): H 7.570 7.570 7.379 0.191 RESID 37 (Y): C 176.300 176.300 175.020 1.280 RESID 37 (Y): CA 57.500 57.500 57.733 -0.234 RESID 37 (Y): CB 42.800 42.800 40.844 1.956 RESID 38 (S): N 114.700 114.700 115.942 -1.242 RESID 38 (S): HA 5.770 5.770 4.923 0.847 RESID 38 (S): C 173.100 173.100 173.069 0.031 RESID 38 (S): CA 57.300 57.300 57.408 -0.108 RESID 38 (S): CB 64.400 64.400 66.866 -2.466 RESID 38 (S): H 9.230 9.230 8.916 0.314 RESID 39 (V): N 114.000 114.000 116.222 -2.222 RESID 39 (V): HA 5.700 5.700 5.282 0.418 RESID 39 (V): C 175.200 175.200 174.587 0.613 RESID 39 (V): CA 59.900 59.900 60.572 -0.672 RESID 39 (V): CB 34.800 34.800 36.082 -1.282 RESID 39 (V): H 8.430 8.430 8.554 -0.124 RESID 40 (W): N 126.600 126.600 126.824 -0.224 RESID 40 (W): C 174.000 174.000 173.531 0.469 RESID 40 (W): CA 56.500 56.500 56.206 0.294 RESID 40 (W): CB 35.700 35.700 33.565 2.135 RESID 40 (W): H 9.590 9.590 9.374 0.216 RESID 41 (M): N 127.700 127.700 124.823 2.877 RESID 41 (M): HA 3.470 3.470 3.441 0.029 RESID 41 (M): C 175.000 175.000 174.659 0.341 RESID 41 (M): CA 56.900 56.900 55.016 1.884 RESID 41 (M): CB 33.800 33.800 32.929 0.871 RESID 41 (M): H 7.860 7.860 7.856 0.004 RESID 42 (D): N 123.400 123.400 127.645 -4.245 RESID 42 (D): HA 4.520 4.520 4.573 -0.053 RESID 42 (D): C 176.800 176.800 177.247 -0.447 RESID 42 (D): CA 55.500 55.500 56.167 -0.667 RESID 42 (D): CB 41.500 41.500 41.742 -0.242 RESID 42 (D): H 8.290 8.290 8.037 0.253 RESID 43 (G): N 113.300 113.300 112.830 0.470 RESID 43 (G): C 174.000 174.000 173.998 0.002 RESID 43 (G): CA 45.300 45.300 45.125 0.175 RESID 43 (G): H 8.350 8.350 8.534 -0.184 RESID 44 (R): N 119.600 119.600 123.462 -3.862 RESID 44 (R): C 176.600 176.600 176.233 0.367 RESID 44 (R): CA 54.800 54.800 55.227 -0.427 RESID 44 (R): CB 31.500 31.500 30.952 0.548 RESID 44 (R): H 7.560 7.560 7.700 -0.140 RESID 45 (S): N 121.000 121.000 122.193 -1.193 RESID 45 (S): HA 4.310 4.310 4.420 -0.110 RESID 45 (S): C 174.300 174.300 174.483 -0.183 RESID 45 (S): CA 59.400 59.400 59.714 -0.314 RESID 45 (S): CB 63.200 63.200 63.804 -0.604 RESID 45 (S): H 8.830 8.830 8.862 -0.032 RESID 46 (L): N 127.900 127.900 126.170 1.730 RESID 46 (L): HA 3.850 3.850 4.142 -0.292 RESID 46 (L): CA 53.000 53.000 51.711 1.289 RESID 46 (L): CB 42.200 42.200 41.776 0.424 RESID 46 (L): H 8.610 8.610 8.090 0.520 RESID 47 (P): HA 4.180 4.180 4.321 -0.141 RESID 47 (P): C 175.700 175.700 176.130 -0.430 RESID 47 (P): CA 61.800 61.800 62.732 -0.932 RESID 47 (P): CB 31.100 31.100 32.167 -1.067 RESID 48 (A): N 123.600 123.600 125.867 -2.267 RESID 48 (A): HA 4.100 4.100 4.169 -0.069 RESID 48 (A): C 178.800 178.800 178.372 0.428 RESID 48 (A): CA 53.500 53.500 53.964 -0.464 RESID 48 (A): CB 18.200 18.200 18.996 -0.796 RESID 48 (A): H 8.260 8.260 8.224 0.036 RESID 49 (G): N 110.200 110.200 111.509 -1.309 RESID 49 (G): C 173.800 173.800 174.220 -0.420 RESID 49 (G): CA 45.100 45.100 44.418 0.682 RESID 49 (G): H 8.720 8.720 8.375 0.345 RESID 50 (W): N 119.900 119.900 121.956 -2.056 RESID 50 (W): HA 4.670 4.670 4.611 0.059 RESID 50 (W): C 174.900 174.900 176.569 -1.669 RESID 50 (W): CA 56.200 56.200 57.891 -1.691 RESID 50 (W): CB 30.400 30.400 30.110 0.290 RESID 50 (W): H 7.640 7.640 7.909 -0.269 RESID 51 (E): N 118.200 118.200 121.767 -3.567 RESID 51 (E): C 175.400 175.400 175.659 -0.259 RESID 51 (E): CA 54.300 54.300 54.740 -0.440 RESID 51 (E): CB 33.600 33.600 33.126 0.474 RESID 51 (E): H 8.650 8.650 9.154 -0.504 RESID 52 (T): N 112.200 112.200 112.795 -0.595 RESID 52 (T): C 174.800 174.800 173.956 0.844 RESID 52 (T): CA 62.000 62.000 59.772 2.228 RESID 52 (T): CB 70.000 70.000 70.261 -0.261 RESID 52 (T): H 8.450 8.450 8.271 0.179 RESID 53 (V): N 122.300 122.300 115.343 6.957 RESID 53 (V): HA 4.270 4.270 4.476 -0.206 RESID 53 (V): C 176.200 176.200 174.305 1.895 RESID 53 (V): CA 61.300 61.300 60.846 0.454 RESID 53 (V): CB 33.000 33.000 34.828 -1.828 RESID 53 (V): H 8.800 8.800 8.752 0.048 RESID 54 (G): N 115.400 115.400 108.831 6.569 RESID 54 (G): C 173.100 173.100 173.512 -0.412 RESID 54 (G): CA 44.900 44.900 44.836 0.064 RESID 54 (G): H 8.830 8.830 7.961 0.869 RESID 55 (E): N 119.000 119.000 121.090 -2.090 RESID 55 (E): HA 4.720 4.720 4.750 -0.030 RESID 55 (E): CB 29.600 29.600 30.249 -0.649 RESID 55 (E): H 8.390 8.390 8.433 -0.043 RESID 56 (P): HA 4.420 4.420 4.009 0.411 RESID 56 (P): C 176.200 176.200 175.621 0.579 RESID 56 (P): CA 62.900 62.900 61.877 1.023 RESID 56 (P): CB 31.500 31.500 31.228 0.272 RESID 57 (A): N 124.300 124.300 126.393 -2.093 RESID 57 (A): HA 4.630 4.630 4.513 0.117 RESID 57 (A): CA 51.300 51.300 51.101 0.199 RESID 57 (A): CB 22.200 22.200 21.834 0.366 RESID 57 (A): H 9.580 9.580 8.566 1.014 RESID 58 (T): N 108.700 108.700 114.393 -5.693 RESID 58 (T): C 175.700 175.700 176.440 -0.740 RESID 58 (T): CA 62.200 62.200 62.009 0.191 RESID 58 (T): CB 70.600 70.600 70.000 0.600 RESID 58 (T): H 8.070 8.070 8.101 -0.031 RESID 59 (K): N 123.400 123.400 126.483 -3.083 RESID 59 (K): HA 3.170 3.170 3.452 -0.282 RESID 59 (K): C 178.100 178.100 178.456 -0.356 RESID 59 (K): CA 61.300 61.300 60.006 1.294 RESID 59 (K): CB 31.700 31.700 31.956 -0.256 RESID 59 (K): H 9.420 9.420 8.711 0.709 RESID 60 (Q): N 114.800 114.800 118.131 -3.331 RESID 60 (Q): HA 3.870 3.870 3.898 -0.028 RESID 60 (Q): C 178.600 178.600 178.535 0.065 RESID 60 (Q): CA 59.200 59.200 59.113 0.087 RESID 60 (Q): CB 28.100 28.100 28.081 0.019 RESID 60 (Q): H 8.610 8.610 7.782 0.828 RESID 61 (Q): HA 4.030 4.030 4.057 -0.027 RESID 61 (Q): C 179.700 179.700 178.525 1.175 RESID 61 (Q): CA 58.900 58.900 58.845 0.055 RESID 61 (Q): CB 28.700 28.700 28.070 0.630 RESID 61 (Q): H 7.690 7.690 7.833 -0.143 RESID 62 (C): N 118.800 118.800 118.750 0.050 RESID 62 (C): HA 3.890 3.890 4.088 -0.198 RESID 62 (C): C 176.400 176.400 177.124 -0.724 RESID 62 (C): CA 64.800 64.800 63.992 0.808 RESID 62 (C): CB 27.200 27.200 27.489 -0.289 RESID 62 (C): H 8.460 8.460 8.113 0.347 RESID 63 (L): N 119.200 119.200 119.654 -0.454 RESID 63 (L): HA 3.890 3.890 4.142 -0.252 RESID 63 (L): CA 58.100 58.100 58.014 0.086 RESID 63 (L): CB 40.900 40.900 40.760 0.140 RESID 63 (L): H 8.350 8.350 8.378 -0.028 RESID 64 (Q): N 119.000 119.000 119.763 -0.763 RESID 64 (Q): HA 4.030 4.030 3.905 0.125 RESID 64 (Q): C 178.400 178.400 178.413 -0.013 RESID 64 (Q): CA 58.600 58.600 59.352 -0.752 RESID 64 (Q): CB 28.300 28.300 28.547 -0.247 RESID 64 (Q): H 7.910 7.910 8.550 -0.640 RESID 65 (R): N 120.000 120.000 119.455 0.545 RESID 65 (R): HA 4.000 4.000 4.136 -0.136 RESID 65 (R): CA 59.300 59.300 59.498 -0.198 RESID 65 (R): CB 29.900 29.900 30.126 -0.226 RESID 65 (R): H 7.940 7.940 8.066 -0.126 RESID 66 (I): HA 3.370 3.370 4.065 -0.695 RESID 66 (I): C 176.700 176.700 177.833 -1.133 RESID 66 (I): CA 65.500 65.500 63.972 1.528 RESID 66 (I): CB 37.900 37.900 37.508 0.392 RESID 67 (E): N 118.400 118.400 120.669 -2.269 RESID 67 (E): HA 3.950 3.950 4.207 -0.257 RESID 67 (E): C 178.600 178.600 178.953 -0.353 RESID 67 (E): CA 59.300 59.300 58.320 0.980 RESID 67 (E): CB 29.300 29.300 28.892 0.408 RESID 67 (E): H 7.600 7.600 8.694 -1.094 RESID 68 (Q): N 116.400 116.400 115.772 0.628 RESID 68 (Q): HA 4.120 4.120 4.422 -0.302 RESID 68 (Q): C 177.400 177.400 176.478 0.922 RESID 68 (Q): CA 57.600 57.600 56.115 1.485 RESID 68 (Q): CB 28.600 28.600 28.874 -0.274 RESID 68 (Q): H 7.620 7.620 7.840 -0.220 RESID 69 (L): N 120.000 120.000 118.833 1.167 RESID 69 (L): HA 4.090 4.090 4.412 -0.322 RESID 69 (L): C 176.600 176.600 177.782 -1.182 RESID 69 (L): CA 56.800 56.800 56.251 0.549 RESID 69 (L): CB 41.900 41.900 42.610 -0.710 RESID 69 (L): H 7.900 7.900 7.550 0.350 RESID 70 (W): N 119.200 119.200 119.799 -0.599 RESID 70 (W): C 177.100 177.100 178.127 -1.027 RESID 70 (W): CA 58.000 58.000 60.475 -2.475 RESID 70 (W): CB 29.300 29.300 31.420 -2.120 RESID 70 (W): H 8.120 8.120 8.195 -0.075 RESID 71 (T): N 114.500 114.500 113.483 1.017 RESID 71 (T): HA 4.160 4.160 4.027 0.133 RESID 71 (T): C 174.700 174.700 174.901 -0.201 RESID 71 (T): CA 63.700 63.700 65.463 -1.763 RESID 71 (T): CB 69.500 69.500 68.459 1.041 RESID 71 (T): H 7.960 7.960 7.876 0.084 RESID 72 (D): N 120.700 120.700 120.751 -0.051 RESID 72 (D): HA 4.560 4.560 4.321 0.239 RESID 72 (D): CA 55.000 55.000 56.382 -1.382 RESID 72 (D): CB 40.800 40.800 40.776 0.024 RESID 72 (D): H 8.140 8.140 8.430 -0.290 RESID 74 (V): N 121.700 121.700 126.152 -4.452 RESID 74 (V): HA 4.340 4.340 4.415 -0.075 RESID 74 (V): CA 60.100 60.100 59.099 1.001 RESID 74 (V): CB 32.500 32.500 33.375 -0.875 RESID 74 (V): H 7.950 7.950 8.059 -0.109 RESID 75 (P): HA 4.380 4.380 4.619 -0.239 RESID 75 (P): CA 63.300 63.300 62.419 0.881 RESID 75 (P): CB 32.200 32.200 32.387 -0.187 RESID 76 (A): N 124.200 124.200 121.232 2.968 RESID 76 (A): HA 4.140 4.140 4.088 0.052 RESID 76 (A): C 178.400 178.400 179.636 -1.236 RESID 76 (A): CA 53.800 53.800 54.660 -0.860 RESID 76 (A): CB 18.700 18.700 17.934 0.766 RESID 76 (A): H 8.600 8.600 8.380 0.220 RESID 77 (S): N 112.900 112.900 114.483 -1.583 RESID 77 (S): HA 4.340 4.340 4.209 0.131 RESID 77 (S): C 175.200 175.200 176.632 -1.432 RESID 77 (S): CA 59.200 59.200 61.355 -2.155 RESID 77 (S): CB 63.200 63.200 62.459 0.741 RESID 77 (S): H 8.310 8.310 8.325 -0.015 RESID 78 (V): N 121.700 121.700 121.914 -0.214 RESID 78 (V): HA 4.020 4.020 3.895 0.125 RESID 78 (V): C 176.600 176.600 177.037 -0.437 RESID 78 (V): CA 63.400 63.400 65.220 -1.820 RESID 78 (V): CB 32.300 32.300 31.967 0.333 RESID 78 (V): H 7.810 7.810 8.075 -0.265 RESID 79 (R): N 121.900 121.900 118.192 3.708 RESID 79 (R): HA 4.160 4.160 4.102 0.058 RESID 79 (R): CA 57.300 57.300 59.247 -1.947 RESID 79 (R): CB 30.500 30.500 29.977 0.523 RESID 79 (R): H 8.100 8.100 8.043 0.057 RESID 80 (E): N 119.600 119.600 116.490 3.110 RESID 80 (E): CB 30.000 30.000 29.481 0.519 RESID 80 (E): H 8.260 8.260 7.590 0.670 RESID 81 (H): HA 4.550 4.550 4.545 0.005 RESID 81 (H): C 175.600 175.600 175.040 0.560 RESID 81 (H): CA 56.200 56.200 54.947 1.253 RESID 81 (H): CB 30.400 30.400 31.545 -1.145 RESID 82 (L): N 121.500 121.500 123.412 -1.912 RESID 82 (L): HA 4.260 4.260 4.575 -0.315 RESID 82 (L): C 177.200 177.200 176.142 1.058 RESID 82 (L): CA 55.600 55.600 54.897 0.703 RESID 82 (L): CB 42.100 42.100 40.789 1.311 RESID 82 (L): H 8.120 8.120 7.728 0.392 RESID 83 (N): N 118.300 118.300 124.955 -6.655 RESID 83 (N): HA 4.640 4.640 4.495 0.144 RESID 83 (N): CA 53.500 53.500 55.186 -1.686 RESID 83 (N): CB 38.600 38.600 39.258 -0.659 RESID 83 (N): H 8.400 8.400 8.396 0.004 RESID 85 (H): C 174.900 174.900 175.979 -1.079 RESID 85 (H): CA 56.300 56.300 59.222 -2.922 RESID 85 (H): CB 30.600 30.600 29.899 0.701 RESID 86 (S): N 116.700 116.700 113.204 3.496 RESID 86 (S): C 174.100 174.100 174.604 -0.504 RESID 86 (S): CA 58.400 58.400 59.157 -0.757 RESID 86 (S): CB 64.300 64.300 63.890 0.410 RESID 86 (S): H 8.220 8.220 8.339 -0.119 RESID 87 (G): N 110.400 110.400 108.070 2.330 RESID 87 (G): CA 44.500 44.500 44.416 0.084 RESID 87 (G): H 8.310 8.310 7.534 0.776 RESID 88 (P): HA 4.370 4.370 4.180 0.190 RESID 88 (P): C 177.400 177.400 178.152 -0.752 RESID 88 (P): CA 63.200 63.200 64.070 -0.870 RESID 88 (P): CB 32.000 32.000 32.398 -0.398 RESID 89 (G): N 109.300 109.300 107.658 1.642 RESID 89 (G): C 173.800 173.800 174.404 -0.604 RESID 89 (G): CA 45.200 45.200 46.001 -0.801 RESID 89 (G): H 8.500 8.500 8.513 -0.013 RESID 90 (I): N 119.600 119.600 125.965 -6.365 RESID 90 (I): HA 4.080 4.080 4.123 -0.043 RESID 90 (I): C 175.400 175.400 174.365 1.035 RESID 90 (I): CA 61.000 61.000 59.349 1.651 RESID 90 (I): CB 38.900 38.900 35.630 3.270 RESID 90 (I): H 7.910 7.910 7.842 0.068 RESID 91 (D): N 123.400 123.400 126.238 -2.838 RESID 91 (D): HA 4.570 4.570 4.218 0.352 RESID 91 (D): C 175.700 175.700 175.061 0.639 RESID 91 (D): CA 53.900 53.900 54.096 -0.196 RESID 91 (D): CB 41.100 41.100 41.779 -0.679 RESID 91 (D): H 8.350 8.350 7.996 0.354 RESID 92 (Y): N 120.800 120.800 123.522 -2.722 RESID 92 (Y): HA 4.460 4.460 4.495 -0.035 RESID 92 (Y): C 175.200 175.200 175.535 -0.335 RESID 92 (Y): CA 58.000 58.000 57.667 0.333 RESID 92 (Y): CB 38.600 38.600 37.906 0.694 RESID 92 (Y): H 8.050 8.050 8.355 -0.305 RESID 93 (A): N 124.700 124.700 127.780 -3.080 RESID 93 (A): HA 4.300 4.300 4.449 -0.149 RESID 93 (A): C 177.100 177.100 176.628 0.472 RESID 93 (A): CA 52.400 52.400 51.767 0.634 RESID 93 (A): CB 19.300 19.300 19.953 -0.653 RESID 93 (A): H 8.170 8.170 8.506 -0.336 RESID 94 (V): N 119.400 119.400 119.290 0.110 RESID 94 (V): HA 4.050 4.050 4.325 -0.275 RESID 94 (V): C 175.100 175.100 175.218 -0.118 RESID 94 (V): CA 62.400 62.400 60.930 1.470 RESID 94 (V): CB 32.300 32.300 32.085 0.215 RESID 94 (V): H 8.000 8.000 8.659 -0.659 N HA C CA CB H RESID 8 (H): ----- ----- 0.839 0.819 1.371 ----- RESID 9 (M): -3.963 ----- 0.512 0.417 -0.395 0.742 RESID 10 (G): -0.496 ----- -1.314 1.006 ----- -0.100 RESID 11 (T): -2.741 -0.183 -2.196 -3.569 1.357 -0.288 RESID 12 (L): 3.802 -0.247 1.616 -1.117 -0.488 0.550 RESID 13 (E): 3.489 -0.759 1.325 2.073 -1.026 0.084 RESID 14 (A): -3.001 -0.196 2.231 0.365 -1.198 -0.785 RESID 15 (Q): -4.500 0.026 0.075 -0.180 0.429 -0.109 RESID 16 (T): -7.131 -0.058 0.661 -0.630 0.566 -0.625 RESID 17 (Q): 1.954 ----- 1.645 -0.037 -0.118 0.481 RESID 18 (G): 1.627 ----- ----- -0.232 ----- 0.440 RESID 19 (P): ----- -0.049 0.683 -0.441 -0.527 ----- RESID 20 (G): 5.499 ----- -0.022 0.217 ----- 1.024 RESID 21 (S): -0.834 -0.304 -0.812 -0.979 -0.629 -0.392 RESID 22 (M): 2.600 -0.029 1.599 0.339 -1.924 0.443 RESID 23 (D): 0.508 -0.205 0.039 1.651 -0.788 0.574 RESID 24 (D): 2.002 -0.082 -1.085 -0.054 -0.023 -0.390 RESID 25 (E): -0.990 -0.255 -0.054 1.290 2.797 0.061 RESID 26 (L): -1.358 0.329 -0.645 -1.443 1.597 0.129 RESID 27 (Y): -1.695 -0.202 -1.860 -0.167 1.352 0.204 RESID 28 (F): -4.477 0.183 3.361 0.991 -1.310 0.134 RESID 29 (V): -0.920 -0.181 -0.107 1.754 0.299 0.286 RESID 30 (V): 0.118 -0.113 -0.386 -1.079 -0.106 -0.324 RESID 31 (R): 1.238 0.299 ----- -1.733 0.748 -0.179 RESID 32 (N): ----- -0.393 2.282 -3.223 -3.505 ----- RESID 33 (N): -3.837 -0.010 0.520 0.289 -0.234 -0.997 RESID 34 (E): -0.516 0.019 -1.074 -0.525 -0.302 -0.642 RESID 35 (G): -1.085 ----- -0.502 0.021 ----- -0.808 RESID 36 (Q): 0.302 0.411 ----- -0.189 -0.494 0.191 RESID 37 (Y): ----- ----- 1.280 -0.234 1.956 ----- RESID 38 (S): -1.242 0.847 0.031 -0.108 -2.466 0.314 RESID 39 (V): -2.222 0.418 0.613 -0.672 -1.282 -0.124 RESID 40 (W): -0.224 ----- 0.469 0.294 2.135 0.216 RESID 41 (M): 2.877 0.029 0.341 1.884 0.871 0.004 RESID 42 (D): -4.245 -0.053 -0.447 -0.667 -0.242 0.253 RESID 43 (G): 0.470 ----- 0.002 0.175 ----- -0.184 RESID 44 (R): -3.862 ----- 0.367 -0.427 0.548 -0.140 RESID 45 (S): -1.193 -0.110 -0.183 -0.314 -0.604 -0.032 RESID 46 (L): 1.730 -0.292 ----- 1.289 0.424 0.520 RESID 47 (P): ----- -0.141 -0.430 -0.932 -1.067 ----- RESID 48 (A): -2.267 -0.069 0.428 -0.464 -0.796 0.036 RESID 49 (G): -1.309 ----- -0.420 0.682 ----- 0.345 RESID 50 (W): -2.056 0.059 -1.669 -1.691 0.290 -0.269 RESID 51 (E): -3.567 ----- -0.259 -0.440 0.474 -0.504 RESID 52 (T): -0.595 ----- 0.844 2.228 -0.261 0.179 RESID 53 (V): 6.957 -0.206 1.895 0.454 -1.828 0.048 RESID 54 (G): 6.569 ----- -0.412 0.064 ----- 0.869 RESID 55 (E): -2.090 -0.030 ----- ----- -0.649 -0.043 RESID 56 (P): ----- 0.411 0.579 1.023 0.272 ----- RESID 57 (A): -2.093 0.117 ----- 0.199 0.366 1.014 RESID 58 (T): -5.693 ----- -0.740 0.191 0.600 -0.031 RESID 59 (K): -3.083 -0.282 -0.356 1.294 -0.256 0.709 RESID 60 (Q): -3.331 -0.028 0.065 0.087 0.019 0.828 RESID 61 (Q): ----- -0.027 1.175 0.055 0.630 -0.143 RESID 62 (C): 0.050 -0.198 -0.724 0.808 -0.289 0.347 RESID 63 (L): -0.454 -0.252 ----- 0.086 0.140 -0.028 RESID 64 (Q): -0.763 0.125 -0.013 -0.752 -0.247 -0.640 RESID 65 (R): 0.545 -0.136 ----- -0.198 -0.226 -0.126 RESID 66 (I): ----- -0.695 -1.133 1.528 0.392 ----- RESID 67 (E): -2.269 -0.257 -0.353 0.980 0.408 -1.094 RESID 68 (Q): 0.628 -0.302 0.922 1.485 -0.274 -0.220 RESID 69 (L): 1.167 -0.322 -1.182 0.549 -0.710 0.350 RESID 70 (W): -0.599 ----- -1.027 -2.475 -2.120 -0.075 RESID 71 (T): 1.017 0.133 -0.201 -1.763 1.041 0.084 RESID 72 (D): -0.051 0.239 ----- -1.382 0.024 -0.290 RESID 74 (V): -4.452 -0.075 ----- 1.001 -0.875 -0.109 RESID 75 (P): ----- -0.239 ----- 0.881 -0.187 ----- RESID 76 (A): 2.968 0.052 -1.236 -0.860 0.766 0.220 RESID 77 (S): -1.583 0.131 -1.432 -2.155 0.741 -0.015 RESID 78 (V): -0.214 0.125 -0.437 -1.820 0.333 -0.265 RESID 79 (R): 3.708 0.058 ----- -1.947 0.523 0.057 RESID 80 (E): 3.110 ----- ----- ----- 0.519 0.670 RESID 81 (H): ----- 0.005 0.560 1.253 -1.145 ----- RESID 82 (L): -1.912 -0.315 1.058 0.703 1.311 0.392 RESID 83 (N): -6.655 0.144 ----- -1.686 -0.659 0.004 RESID 85 (H): ----- ----- -1.079 -2.922 0.701 ----- RESID 86 (S): 3.496 ----- -0.504 -0.757 0.410 -0.119 RESID 87 (G): 2.330 ----- ----- 0.084 ----- 0.776 RESID 88 (P): ----- 0.190 -0.752 -0.870 -0.398 ----- RESID 89 (G): 1.642 ----- -0.604 -0.801 ----- -0.013 RESID 90 (I): -6.365 -0.043 1.035 1.651 3.270 0.068 RESID 91 (D): -2.838 0.352 0.639 -0.196 -0.679 0.354 RESID 92 (Y): -2.722 -0.035 -0.335 0.333 0.694 -0.305 RESID 93 (A): -3.080 -0.149 0.472 0.634 -0.653 -0.336 RESID 94 (V): 0.110 -0.275 -0.118 1.470 0.215 -0.659 DATA CS_STAT_INFO N RMS: 2.985 ppm Count: 73 Average Difference: 0.658 +/- 2.932 ppm DATA CS_STAT_INFO HA RMS: 0.278 ppm Count: 82 Average Difference: 0.013 +/- 0.279 ppm DATA CS_STAT_INFO C RMS: 1.033 ppm Count: 70 Average Difference: -0.058 +/- 1.039 ppm DATA CS_STAT_INFO CA RMS: 1.203 ppm Count: 84 Average Difference: 0.105 +/- 1.206 ppm DATA CS_STAT_INFO CB RMS: 1.080 ppm Count: 77 Average Difference: 0.000 +/- 1.088 ppm DATA CS_STAT_INFO HN RMS: 0.448 ppm Count: 74 Average Difference: -0.035 +/- 0.449 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 3.960 3.960 4.198 -0.238 RESID 2 (A): CA 51.700 51.700 52.007 -0.307 RESID 2 (A): CB 19.700 19.700 18.082 1.618 RESID 8 (H): C 175.200 175.200 174.771 0.429 RESID 8 (H): CA 56.600 56.600 55.863 0.737 RESID 8 (H): CB 30.800 30.800 31.984 -1.184 RESID 9 (M): N 121.800 121.800 117.563 4.237 RESID 9 (M): C 176.400 176.400 175.111 1.289 RESID 9 (M): CA 55.800 55.800 54.906 0.894 RESID 9 (M): CB 32.800 32.800 37.012 -4.212 RESID 9 (M): H 8.470 8.470 9.001 -0.531 RESID 10 (G): N 109.800 109.800 108.529 1.271 RESID 10 (G): C 174.100 174.100 173.799 0.301 RESID 10 (G): CA 45.300 45.300 45.896 -0.596 RESID 10 (G): H 8.490 8.490 9.189 -0.699 RESID 11 (T): N 113.600 113.600 113.762 -0.162 RESID 11 (T): HA 3.710 3.710 4.635 -0.925 RESID 11 (T): C 174.600 174.600 174.409 0.191 RESID 11 (T): CA 62.400 62.400 61.492 0.908 RESID 11 (T): CB 70.100 70.100 70.223 -0.123 RESID 11 (T): H 8.100 8.100 7.855 0.245 RESID 12 (L): N 123.900 123.900 123.398 0.502 RESID 12 (L): HA 4.300 4.300 4.582 -0.282 RESID 12 (L): C 177.400 177.400 175.988 1.412 RESID 12 (L): CA 55.600 55.600 55.594 0.006 RESID 12 (L): CB 42.100 42.100 42.623 -0.523 RESID 12 (L): H 8.350 8.350 8.396 -0.046 RESID 13 (E): N 121.300 121.300 117.306 3.994 RESID 13 (E): HA 4.190 4.190 4.572 -0.382 RESID 13 (E): C 176.200 176.200 175.141 1.059 RESID 13 (E): CA 56.900 56.900 55.743 1.157 RESID 13 (E): CB 30.000 30.000 32.090 -2.090 RESID 13 (E): H 8.420 8.420 8.057 0.363 RESID 14 (A): N 124.100 124.100 122.579 1.521 RESID 14 (A): HA 4.260 4.260 4.608 -0.348 RESID 14 (A): C 177.700 177.700 176.530 1.170 RESID 14 (A): CA 52.700 52.700 51.719 0.981 RESID 14 (A): CB 19.100 19.100 19.770 -0.670 RESID 14 (A): H 8.260 8.260 7.959 0.301 RESID 15 (Q): N 119.100 119.100 118.612 0.488 RESID 15 (Q): HA 4.360 4.360 4.243 0.117 RESID 15 (Q): C 176.200 176.200 177.096 -0.896 RESID 15 (Q): CA 55.900 55.900 57.078 -1.178 RESID 15 (Q): CB 29.300 29.300 29.210 0.089 RESID 15 (Q): H 8.340 8.340 8.580 -0.240 RESID 16 (T): N 114.600 114.600 115.499 -0.899 RESID 16 (T): HA 4.320 4.320 4.273 0.047 RESID 16 (T): C 174.300 174.300 174.196 0.104 RESID 16 (T): CA 61.900 61.900 62.475 -0.575 RESID 16 (T): CB 69.700 69.700 67.491 2.209 RESID 16 (T): H 8.160 8.160 8.184 -0.024 RESID 17 (Q): N 122.200 122.200 123.582 -1.382 RESID 17 (Q): C 175.800 175.800 176.152 -0.352 RESID 17 (Q): CA 55.900 55.900 57.298 -1.398 RESID 17 (Q): CB 29.600 29.600 30.110 -0.510 RESID 17 (Q): H 8.410 8.410 8.265 0.145 RESID 18 (G): N 110.100 110.100 106.154 3.946 RESID 18 (G): CA 44.600 44.600 44.474 0.126 RESID 18 (G): H 8.340 8.340 7.995 0.345 RESID 19 (P): HA 4.430 4.430 4.429 0.001 RESID 19 (P): C 177.500 177.500 177.024 0.476 RESID 19 (P): CA 63.500 63.500 63.357 0.143 RESID 19 (P): CB 32.100 32.100 32.360 -0.260 RESID 20 (G): N 109.600 109.600 104.835 4.765 RESID 20 (G): C 174.000 174.000 173.567 0.433 RESID 20 (G): CA 45.200 45.200 44.730 0.470 RESID 20 (G): H 8.620 8.620 7.740 0.880 RESID 21 (S): N 115.300 115.300 114.529 0.771 RESID 21 (S): HA 4.460 4.460 4.457 0.003 RESID 21 (S): C 174.700 174.700 173.753 0.947 RESID 21 (S): CA 58.400 58.400 59.147 -0.746 RESID 21 (S): CB 64.000 64.000 63.746 0.254 RESID 21 (S): H 8.240 8.240 8.291 -0.051 RESID 22 (M): N 122.000 122.000 119.583 2.417 RESID 22 (M): HA 4.530 4.530 4.188 0.342 RESID 22 (M): C 176.000 176.000 175.713 0.287 RESID 22 (M): CA 55.700 55.700 55.949 -0.249 RESID 22 (M): CB 32.600 32.600 30.367 2.233 RESID 22 (M): H 8.570 8.570 8.420 0.150 RESID 23 (D): N 120.600 120.600 120.503 0.097 RESID 23 (D): HA 4.630 4.630 4.523 0.107 RESID 23 (D): C 175.700 175.700 176.510 -0.810 RESID 23 (D): CA 54.800 54.800 56.031 -1.231 RESID 23 (D): CB 41.000 41.000 41.514 -0.514 RESID 23 (D): H 8.330 8.330 7.977 0.353 RESID 24 (D): N 119.800 119.800 119.676 0.124 RESID 24 (D): HA 4.660 4.660 4.709 -0.049 RESID 24 (D): C 175.800 175.800 175.683 0.117 RESID 24 (D): CA 54.100 54.100 53.581 0.519 RESID 24 (D): CB 41.300 41.300 42.294 -0.994 RESID 24 (D): H 8.250 8.250 8.492 -0.242 RESID 25 (E): N 120.600 120.600 119.458 1.142 RESID 25 (E): HA 4.220 4.220 4.457 -0.237 RESID 25 (E): C 175.200 175.200 175.841 -0.641 RESID 25 (E): CA 56.400 56.400 55.834 0.566 RESID 25 (E): CB 30.500 30.500 30.288 0.212 RESID 25 (E): H 8.190 8.190 8.541 -0.351 RESID 26 (L): N 121.500 121.500 123.084 -1.584 RESID 26 (L): HA 4.540 4.540 4.573 -0.033 RESID 26 (L): C 175.200 175.200 176.219 -1.019 RESID 26 (L): CA 54.000 54.000 54.536 -0.536 RESID 26 (L): CB 43.700 43.700 41.815 1.885 RESID 26 (L): H 8.270 8.270 8.534 -0.264 RESID 27 (Y): N 119.400 119.400 120.631 -1.231 RESID 27 (Y): HA 4.970 4.970 5.034 -0.064 RESID 27 (Y): C 173.100 173.100 174.756 -1.656 RESID 27 (Y): CA 56.700 56.700 57.096 -0.396 RESID 27 (Y): CB 43.900 43.900 42.714 1.186 RESID 27 (Y): H 9.250 9.250 9.026 0.224 RESID 28 (F): N 114.700 114.700 119.543 -4.843 RESID 28 (F): HA 5.070 5.070 4.955 0.115 RESID 28 (F): C 178.100 178.100 174.829 3.271 RESID 28 (F): CA 57.100 57.100 55.874 1.226 RESID 28 (F): CB 42.500 42.500 43.970 -1.470 RESID 28 (F): H 9.510 9.510 9.450 0.060 RESID 29 (V): N 121.100 121.100 121.272 -0.172 RESID 29 (V): HA 4.480 4.480 4.616 -0.136 RESID 29 (V): C 175.200 175.200 175.024 0.176 RESID 29 (V): CA 64.000 64.000 62.397 1.603 RESID 29 (V): CB 31.900 31.900 32.367 -0.467 RESID 29 (V): H 9.110 9.110 8.777 0.333 RESID 30 (V): N 119.800 119.800 119.064 0.736 RESID 30 (V): HA 5.550 5.550 5.537 0.014 RESID 30 (V): C 173.800 173.800 173.932 -0.132 RESID 30 (V): CA 58.000 58.000 59.202 -1.202 RESID 30 (V): CB 36.100 36.100 36.135 -0.035 RESID 30 (V): H 8.890 8.890 9.109 -0.219 RESID 31 (R): N 119.700 119.700 118.226 1.474 RESID 31 (R): HA 5.190 5.190 4.610 0.580 RESID 31 (R): CA 53.500 53.500 55.163 -1.663 RESID 31 (R): CB 34.100 34.100 33.093 1.007 RESID 31 (R): H 8.980 8.980 9.050 -0.070 RESID 32 (N): HA 4.240 4.240 4.609 -0.369 RESID 32 (N): C 176.600 176.600 174.470 2.130 RESID 32 (N): CA 49.700 49.700 52.706 -3.006 RESID 32 (N): CB 36.700 36.700 40.680 -3.980 RESID 33 (N): N 114.800 114.800 119.332 -4.532 RESID 33 (N): HA 4.290 4.290 4.285 0.005 RESID 33 (N): C 175.600 175.600 175.365 0.235 RESID 33 (N): CA 55.500 55.500 54.931 0.569 RESID 33 (N): CB 37.800 37.800 38.003 -0.203 RESID 33 (N): H 7.760 7.760 8.872 -1.112 RESID 34 (E): N 116.900 116.900 116.292 0.608 RESID 34 (E): HA 4.310 4.310 4.346 -0.036 RESID 34 (E): C 176.200 176.200 177.358 -1.158 RESID 34 (E): CA 55.900 55.900 56.259 -0.359 RESID 34 (E): CB 29.500 29.500 29.828 -0.328 RESID 34 (E): H 7.340 7.340 8.048 -0.708 RESID 35 (G): N 107.000 107.000 108.507 -1.507 RESID 35 (G): C 173.400 173.400 172.822 0.578 RESID 35 (G): CA 45.400 45.400 44.945 0.455 RESID 35 (G): H 7.720 7.720 7.950 -0.230 RESID 36 (Q): N 117.700 117.700 118.936 -1.236 RESID 36 (Q): HA 4.280 4.280 3.076 1.204 RESID 36 (Q): CA 54.500 54.500 54.636 -0.136 RESID 36 (Q): CB 29.500 29.500 29.953 -0.453 RESID 36 (Q): H 7.570 7.570 7.149 0.421 RESID 37 (Y): C 176.300 176.300 175.323 0.977 RESID 37 (Y): CA 57.500 57.500 58.408 -0.908 RESID 37 (Y): CB 42.800 42.800 40.309 2.491 RESID 38 (S): N 114.700 114.700 117.840 -3.140 RESID 38 (S): HA 5.770 5.770 5.031 0.739 RESID 38 (S): C 173.100 173.100 172.989 0.111 RESID 38 (S): CA 57.300 57.300 57.489 -0.189 RESID 38 (S): CB 64.400 64.400 65.826 -1.426 RESID 38 (S): H 9.230 9.230 8.963 0.267 RESID 39 (V): N 114.000 114.000 115.439 -1.439 RESID 39 (V): HA 5.700 5.700 5.272 0.428 RESID 39 (V): C 175.200 175.200 174.618 0.582 RESID 39 (V): CA 59.900 59.900 60.641 -0.741 RESID 39 (V): CB 34.800 34.800 36.327 -1.527 RESID 39 (V): H 8.430 8.430 8.603 -0.173 RESID 40 (W): N 126.600 126.600 126.136 0.464 RESID 40 (W): C 174.000 174.000 173.605 0.395 RESID 40 (W): CA 56.500 56.500 56.395 0.105 RESID 40 (W): CB 35.700 35.700 33.348 2.352 RESID 40 (W): H 9.590 9.590 9.327 0.263 RESID 41 (M): N 127.700 127.700 124.219 3.481 RESID 41 (M): HA 3.470 3.470 3.323 0.147 RESID 41 (M): C 175.000 175.000 174.953 0.047 RESID 41 (M): CA 56.900 56.900 55.644 1.256 RESID 41 (M): CB 33.800 33.800 32.894 0.906 RESID 41 (M): H 7.860 7.860 7.827 0.033 RESID 42 (D): N 123.400 123.400 127.504 -4.104 RESID 42 (D): HA 4.520 4.520 4.568 -0.048 RESID 42 (D): C 176.800 176.800 177.196 -0.396 RESID 42 (D): CA 55.500 55.500 56.310 -0.810 RESID 42 (D): CB 41.500 41.500 41.550 -0.050 RESID 42 (D): H 8.290 8.290 7.985 0.305 RESID 43 (G): N 113.300 113.300 114.352 -1.052 RESID 43 (G): C 174.000 174.000 174.260 -0.260 RESID 43 (G): CA 45.300 45.300 45.315 -0.015 RESID 43 (G): H 8.350 8.350 8.630 -0.280 RESID 44 (R): N 119.600 119.600 122.405 -2.805 RESID 44 (R): C 176.600 176.600 176.392 0.208 RESID 44 (R): CA 54.800 54.800 55.702 -0.902 RESID 44 (R): CB 31.500 31.500 31.218 0.282 RESID 44 (R): H 7.560 7.560 7.555 0.005 RESID 45 (S): N 121.000 121.000 121.164 -0.164 RESID 45 (S): HA 4.310 4.310 4.443 -0.133 RESID 45 (S): C 174.300 174.300 173.865 0.435 RESID 45 (S): CA 59.400 59.400 59.156 0.244 RESID 45 (S): CB 63.200 63.200 63.772 -0.572 RESID 45 (S): H 8.830 8.830 8.689 0.141 RESID 46 (L): N 127.900 127.900 124.741 3.159 RESID 46 (L): HA 3.850 3.850 4.300 -0.450 RESID 46 (L): CA 53.000 53.000 51.790 1.210 RESID 46 (L): CB 42.200 42.200 43.184 -0.984 RESID 46 (L): H 8.610 8.610 8.231 0.379 RESID 47 (P): HA 4.180 4.180 4.492 -0.312 RESID 47 (P): C 175.700 175.700 175.945 -0.245 RESID 47 (P): CA 61.800 61.800 62.010 -0.210 RESID 47 (P): CB 31.100 31.100 32.181 -1.081 RESID 48 (A): N 123.600 123.600 122.666 0.934 RESID 48 (A): HA 4.100 4.100 4.148 -0.048 RESID 48 (A): C 178.800 178.800 178.265 0.535 RESID 48 (A): CA 53.500 53.500 54.086 -0.586 RESID 48 (A): CB 18.200 18.200 18.899 -0.699 RESID 48 (A): H 8.260 8.260 8.255 0.005 RESID 49 (G): N 110.200 110.200 110.904 -0.704 RESID 49 (G): C 173.800 173.800 174.585 -0.785 RESID 49 (G): CA 45.100 45.100 44.590 0.509 RESID 49 (G): H 8.720 8.720 8.317 0.403 RESID 50 (W): N 119.900 119.900 122.594 -2.694 RESID 50 (W): HA 4.670 4.670 4.600 0.070 RESID 50 (W): C 174.900 174.900 176.259 -1.359 RESID 50 (W): CA 56.200 56.200 57.918 -1.718 RESID 50 (W): CB 30.400 30.400 29.792 0.608 RESID 50 (W): H 7.640 7.640 7.913 -0.273 RESID 51 (E): N 118.200 118.200 123.060 -4.860 RESID 51 (E): C 175.400 175.400 175.483 -0.083 RESID 51 (E): CA 54.300 54.300 54.449 -0.149 RESID 51 (E): CB 33.600 33.600 32.582 1.018 RESID 51 (E): H 8.650 8.650 8.982 -0.332 RESID 52 (T): N 112.200 112.200 113.329 -1.129 RESID 52 (T): C 174.800 174.800 174.110 0.690 RESID 52 (T): CA 62.000 62.000 60.165 1.835 RESID 52 (T): CB 70.000 70.000 70.639 -0.639 RESID 52 (T): H 8.450 8.450 8.459 -0.009 RESID 53 (V): N 122.300 122.300 116.917 5.383 RESID 53 (V): HA 4.270 4.270 4.289 -0.019 RESID 53 (V): C 176.200 176.200 174.433 1.767 RESID 53 (V): CA 61.300 61.300 60.642 0.658 RESID 53 (V): CB 33.000 33.000 34.654 -1.655 RESID 53 (V): H 8.800 8.800 8.742 0.058 RESID 54 (G): N 115.400 115.400 108.108 7.292 RESID 54 (G): C 173.100 173.100 173.566 -0.466 RESID 54 (G): CA 44.900 44.900 45.351 -0.451 RESID 54 (G): H 8.830 8.830 8.178 0.652 RESID 55 (E): N 119.000 119.000 121.482 -2.482 RESID 55 (E): HA 4.720 4.720 4.798 -0.078 RESID 55 (E): CB 29.600 29.600 31.311 -1.711 RESID 55 (E): H 8.390 8.390 8.458 -0.068 RESID 56 (P): HA 4.420 4.420 4.237 0.183 RESID 56 (P): C 176.200 176.200 175.517 0.683 RESID 56 (P): CA 62.900 62.900 61.890 1.010 RESID 56 (P): CB 31.500 31.500 30.510 0.990 RESID 57 (A): N 124.300 124.300 126.596 -2.296 RESID 57 (A): HA 4.630 4.630 4.524 0.106 RESID 57 (A): CA 51.300 51.300 50.989 0.311 RESID 57 (A): CB 22.200 22.200 21.850 0.350 RESID 57 (A): H 9.580 9.580 8.611 0.969 RESID 58 (T): N 108.700 108.700 114.084 -5.384 RESID 58 (T): C 175.700 175.700 176.263 -0.563 RESID 58 (T): CA 62.200 62.200 61.876 0.324 RESID 58 (T): CB 70.600 70.600 69.717 0.883 RESID 58 (T): H 8.070 8.070 8.459 -0.389 RESID 59 (K): N 123.400 123.400 124.715 -1.315 RESID 59 (K): HA 3.170 3.170 3.456 -0.286 RESID 59 (K): C 178.100 178.100 178.245 -0.145 RESID 59 (K): CA 61.300 61.300 59.688 1.612 RESID 59 (K): CB 31.700 31.700 31.849 -0.148 RESID 59 (K): H 9.420 9.420 8.847 0.573 RESID 60 (Q): N 114.800 114.800 117.678 -2.878 RESID 60 (Q): HA 3.870 3.870 3.924 -0.054 RESID 60 (Q): C 178.600 178.600 178.468 0.132 RESID 60 (Q): CA 59.200 59.200 59.057 0.143 RESID 60 (Q): CB 28.100 28.100 28.392 -0.292 RESID 60 (Q): H 8.610 8.610 8.279 0.331 RESID 61 (Q): HA 4.030 4.030 4.053 -0.023 RESID 61 (Q): C 179.700 179.700 178.450 1.250 RESID 61 (Q): CA 58.900 58.900 58.304 0.596 RESID 61 (Q): CB 28.700 28.700 28.648 0.052 RESID 61 (Q): H 7.690 7.690 7.811 -0.121 RESID 62 (C): N 118.800 118.800 119.855 -1.055 RESID 62 (C): HA 3.890 3.890 4.085 -0.195 RESID 62 (C): C 176.400 176.400 176.830 -0.430 RESID 62 (C): CA 64.800 64.800 64.443 0.357 RESID 62 (C): CB 27.200 27.200 27.787 -0.587 RESID 62 (C): H 8.460 8.460 8.498 -0.038 RESID 63 (L): N 119.200 119.200 118.969 0.231 RESID 63 (L): HA 3.890 3.890 4.106 -0.216 RESID 63 (L): CA 58.100 58.100 58.342 -0.242 RESID 63 (L): CB 40.900 40.900 40.479 0.421 RESID 63 (L): H 8.350 8.350 8.248 0.102 RESID 64 (Q): N 119.000 119.000 120.354 -1.354 RESID 64 (Q): HA 4.030 4.030 4.204 -0.174 RESID 64 (Q): C 178.400 178.400 178.413 -0.013 RESID 64 (Q): CA 58.600 58.600 58.865 -0.265 RESID 64 (Q): CB 28.300 28.300 28.537 -0.237 RESID 64 (Q): H 7.910 7.910 8.044 -0.134 RESID 65 (R): N 120.000 120.000 119.735 0.265 RESID 65 (R): HA 4.000 4.000 4.148 -0.148 RESID 65 (R): CA 59.300 59.300 59.198 0.102 RESID 65 (R): CB 29.900 29.900 30.350 -0.450 RESID 65 (R): H 7.940 7.940 7.932 0.008 RESID 66 (I): HA 3.370 3.370 3.789 -0.419 RESID 66 (I): C 176.700 176.700 177.713 -1.013 RESID 66 (I): CA 65.500 65.500 64.491 1.009 RESID 66 (I): CB 37.900 37.900 37.771 0.129 RESID 67 (E): N 118.400 118.400 120.865 -2.465 RESID 67 (E): HA 3.950 3.950 3.949 0.001 RESID 67 (E): C 178.600 178.600 179.082 -0.482 RESID 67 (E): CA 59.300 59.300 59.822 -0.522 RESID 67 (E): CB 29.300 29.300 29.411 -0.111 RESID 67 (E): H 7.600 7.600 8.376 -0.776 RESID 68 (Q): N 116.400 116.400 115.335 1.065 RESID 68 (Q): HA 4.120 4.120 4.259 -0.139 RESID 68 (Q): C 177.400 177.400 177.573 -0.173 RESID 68 (Q): CA 57.600 57.600 57.871 -0.271 RESID 68 (Q): CB 28.600 28.600 28.774 -0.174 RESID 68 (Q): H 7.620 7.620 7.673 -0.053 RESID 69 (L): N 120.000 120.000 119.024 0.976 RESID 69 (L): HA 4.090 4.090 4.440 -0.350 RESID 69 (L): C 176.600 176.600 177.953 -1.353 RESID 69 (L): CA 56.800 56.800 56.684 0.116 RESID 69 (L): CB 41.900 41.900 42.691 -0.791 RESID 69 (L): H 7.900 7.900 7.510 0.390 RESID 70 (W): N 119.200 119.200 120.392 -1.192 RESID 70 (W): C 177.100 177.100 178.225 -1.125 RESID 70 (W): CA 58.000 58.000 60.498 -2.498 RESID 70 (W): CB 29.300 29.300 31.100 -1.800 RESID 70 (W): H 8.120 8.120 8.142 -0.022 RESID 71 (T): N 114.500 114.500 115.593 -1.093 RESID 71 (T): HA 4.160 4.160 4.178 -0.018 RESID 71 (T): C 174.700 174.700 175.999 -1.299 RESID 71 (T): CA 63.700 63.700 65.782 -2.082 RESID 71 (T): CB 69.500 69.500 68.372 1.128 RESID 71 (T): H 7.960 7.960 7.867 0.093 RESID 72 (D): N 120.700 120.700 121.989 -1.289 RESID 72 (D): HA 4.560 4.560 4.458 0.102 RESID 72 (D): CA 55.000 55.000 56.538 -1.538 RESID 72 (D): CB 40.800 40.800 41.117 -0.317 RESID 72 (D): H 8.140 8.140 8.180 -0.040 RESID 74 (V): N 121.700 121.700 124.778 -3.078 RESID 74 (V): HA 4.340 4.340 4.400 -0.060 RESID 74 (V): CA 60.100 60.100 59.158 0.942 RESID 74 (V): CB 32.500 32.500 33.855 -1.355 RESID 74 (V): H 7.950 7.950 8.057 -0.107 RESID 75 (P): HA 4.380 4.380 4.478 -0.098 RESID 75 (P): CA 63.300 63.300 62.593 0.707 RESID 75 (P): CB 32.200 32.200 32.258 -0.058 RESID 76 (A): N 124.200 124.200 121.061 3.139 RESID 76 (A): HA 4.140 4.140 3.990 0.150 RESID 76 (A): C 178.400 178.400 179.861 -1.461 RESID 76 (A): CA 53.800 53.800 54.527 -0.727 RESID 76 (A): CB 18.700 18.700 18.040 0.660 RESID 76 (A): H 8.600 8.600 8.374 0.226 RESID 77 (S): N 112.900 112.900 114.300 -1.400 RESID 77 (S): HA 4.340 4.340 3.993 0.347 RESID 77 (S): C 175.200 175.200 175.761 -0.561 RESID 77 (S): CA 59.200 59.200 60.421 -1.221 RESID 77 (S): CB 63.200 63.200 62.628 0.572 RESID 77 (S): H 8.310 8.310 8.163 0.147 RESID 78 (V): N 121.700 121.700 121.797 -0.097 RESID 78 (V): HA 4.020 4.020 3.244 0.776 RESID 78 (V): C 176.600 176.600 177.103 -0.503 RESID 78 (V): CA 63.400 63.400 65.120 -1.720 RESID 78 (V): CB 32.300 32.300 31.616 0.684 RESID 78 (V): H 7.810 7.810 7.754 0.056 RESID 79 (R): N 121.900 121.900 117.442 4.458 RESID 79 (R): HA 4.160 4.160 4.060 0.100 RESID 79 (R): CA 57.300 57.300 58.160 -0.860 RESID 79 (R): CB 30.500 30.500 29.375 1.125 RESID 79 (R): H 8.100 8.100 7.775 0.325 RESID 80 (E): N 119.600 119.600 119.459 0.141 RESID 80 (E): CB 30.000 30.000 29.219 0.781 RESID 80 (E): H 8.260 8.260 7.573 0.687 RESID 81 (H): HA 4.550 4.550 4.327 0.223 RESID 81 (H): C 175.600 175.600 176.628 -1.028 RESID 81 (H): CA 56.200 56.200 57.836 -1.636 RESID 81 (H): CB 30.400 30.400 29.928 0.472 RESID 82 (L): N 121.500 121.500 116.191 5.309 RESID 82 (L): HA 4.260 4.260 4.268 -0.008 RESID 82 (L): C 177.200 177.200 176.649 0.551 RESID 82 (L): CA 55.600 55.600 54.859 0.741 RESID 82 (L): CB 42.100 42.100 41.422 0.678 RESID 82 (L): H 8.120 8.120 7.362 0.758 RESID 83 (N): N 118.300 118.300 118.364 -0.064 RESID 83 (N): HA 4.640 4.640 4.580 0.060 RESID 83 (N): CA 53.500 53.500 53.930 -0.430 RESID 83 (N): CB 38.600 38.600 38.683 -0.083 RESID 83 (N): H 8.400 8.400 7.575 0.825 RESID 85 (H): C 174.900 174.900 174.168 0.732 RESID 85 (H): CA 56.300 56.300 56.207 0.093 RESID 85 (H): CB 30.600 30.600 29.165 1.435 RESID 86 (S): N 116.700 116.700 120.806 -4.106 RESID 86 (S): C 174.100 174.100 174.897 -0.797 RESID 86 (S): CA 58.400 58.400 57.910 0.490 RESID 86 (S): CB 64.300 64.300 63.980 0.320 RESID 86 (S): H 8.220 8.220 8.345 -0.125 RESID 87 (G): N 110.400 110.400 115.523 -5.123 RESID 87 (G): CA 44.500 44.500 45.782 -1.282 RESID 87 (G): H 8.310 8.310 8.724 -0.414 RESID 88 (P): HA 4.370 4.370 4.345 0.025 RESID 88 (P): C 177.400 177.400 176.294 1.106 RESID 88 (P): CA 63.200 63.200 63.099 0.101 RESID 88 (P): CB 32.000 32.000 32.023 -0.023 RESID 89 (G): N 109.300 109.300 108.262 1.038 RESID 89 (G): C 173.800 173.800 173.385 0.415 RESID 89 (G): CA 45.200 45.200 44.392 0.808 RESID 89 (G): H 8.500 8.500 7.848 0.652 RESID 90 (I): N 119.600 119.600 120.646 -1.046 RESID 90 (I): HA 4.080 4.080 4.530 -0.450 RESID 90 (I): C 175.400 175.400 174.257 1.143 RESID 90 (I): CA 61.000 61.000 60.191 0.808 RESID 90 (I): CB 38.900 38.900 37.799 1.101 RESID 90 (I): H 7.910 7.910 8.373 -0.463 RESID 91 (D): N 123.400 123.400 126.415 -3.015 RESID 91 (D): HA 4.570 4.570 4.916 -0.346 RESID 91 (D): C 175.700 175.700 174.631 1.069 RESID 91 (D): CA 53.900 53.900 53.638 0.262 RESID 91 (D): CB 41.100 41.100 43.947 -2.847 RESID 91 (D): H 8.350 8.350 8.048 0.302 RESID 92 (Y): N 120.800 120.800 118.554 2.246 RESID 92 (Y): HA 4.460 4.460 4.764 -0.304 RESID 92 (Y): C 175.200 175.200 173.086 2.114 RESID 92 (Y): CA 58.000 58.000 56.516 1.484 RESID 92 (Y): CB 38.600 38.600 38.943 -0.343 RESID 92 (Y): H 8.050 8.050 7.631 0.419 RESID 93 (A): N 124.700 124.700 122.330 2.370 RESID 93 (A): HA 4.300 4.300 4.536 -0.236 RESID 93 (A): C 177.100 177.100 176.887 0.213 RESID 93 (A): CA 52.400 52.400 51.213 1.187 RESID 93 (A): CB 19.300 19.300 20.067 -0.767 RESID 93 (A): H 8.170 8.170 8.157 0.013 RESID 94 (V): N 119.400 119.400 120.590 -1.190 RESID 94 (V): HA 4.050 4.050 4.422 -0.372 RESID 94 (V): C 175.100 175.100 175.560 -0.460 RESID 94 (V): CA 62.400 62.400 60.809 1.591 RESID 94 (V): CB 32.300 32.300 31.832 0.468 RESID 94 (V): H 8.000 8.000 8.482 -0.482 N HA C CA CB H RESID 8 (H): ----- ----- 0.429 0.737 -1.184 ----- RESID 9 (M): 4.237 ----- 1.289 0.894 -4.212 -0.531 RESID 10 (G): 1.271 ----- 0.301 -0.596 ----- -0.699 RESID 11 (T): -0.162 -0.925 0.191 0.908 -0.123 0.245 RESID 12 (L): 0.502 -0.282 1.412 0.006 -0.523 -0.046 RESID 13 (E): 3.994 -0.382 1.059 1.157 -2.090 0.363 RESID 14 (A): 1.521 -0.348 1.170 0.981 -0.670 0.301 RESID 15 (Q): 0.488 0.117 -0.896 -1.178 0.089 -0.240 RESID 16 (T): -0.899 0.047 0.104 -0.575 2.209 -0.024 RESID 17 (Q): -1.382 ----- -0.352 -1.398 -0.510 0.145 RESID 18 (G): 3.946 ----- ----- 0.126 ----- 0.345 RESID 19 (P): ----- 0.001 0.476 0.143 -0.260 ----- RESID 20 (G): 4.765 ----- 0.433 0.470 ----- 0.880 RESID 21 (S): 0.771 0.003 0.947 -0.746 0.254 -0.051 RESID 22 (M): 2.417 0.342 0.287 -0.249 2.233 0.150 RESID 23 (D): 0.097 0.107 -0.810 -1.231 -0.514 0.353 RESID 24 (D): 0.124 -0.049 0.117 0.519 -0.994 -0.242 RESID 25 (E): 1.142 -0.237 -0.641 0.566 0.212 -0.351 RESID 26 (L): -1.584 -0.033 -1.019 -0.536 1.885 -0.264 RESID 27 (Y): -1.231 -0.064 -1.656 -0.396 1.186 0.224 RESID 28 (F): -4.843 0.115 3.271 1.226 -1.470 0.060 RESID 29 (V): -0.172 -0.136 0.176 1.603 -0.467 0.333 RESID 30 (V): 0.736 0.014 -0.132 -1.202 -0.035 -0.219 RESID 31 (R): 1.474 0.580 ----- -1.663 1.007 -0.070 RESID 32 (N): ----- -0.369 2.130 -3.006 -3.980 ----- RESID 33 (N): -4.532 0.005 0.235 0.569 -0.203 -1.112 RESID 34 (E): 0.608 -0.036 -1.158 -0.359 -0.328 -0.708 RESID 35 (G): -1.507 ----- 0.578 0.455 ----- -0.230 RESID 36 (Q): -1.236 1.204 ----- -0.136 -0.453 0.421 RESID 37 (Y): ----- ----- 0.977 -0.908 2.491 ----- RESID 38 (S): -3.140 0.739 0.111 -0.189 -1.426 0.267 RESID 39 (V): -1.439 0.428 0.582 -0.741 -1.527 -0.173 RESID 40 (W): 0.464 ----- 0.395 0.105 2.352 0.263 RESID 41 (M): 3.481 0.147 0.047 1.256 0.906 0.033 RESID 42 (D): -4.104 -0.048 -0.396 -0.810 -0.050 0.305 RESID 43 (G): -1.052 ----- -0.260 -0.015 ----- -0.280 RESID 44 (R): -2.805 ----- 0.208 -0.902 0.282 0.005 RESID 45 (S): -0.164 -0.133 0.435 0.244 -0.572 0.141 RESID 46 (L): 3.159 -0.450 ----- 1.210 -0.984 0.379 RESID 47 (P): ----- -0.312 -0.245 -0.210 -1.081 ----- RESID 48 (A): 0.934 -0.048 0.535 -0.586 -0.699 0.005 RESID 49 (G): -0.704 ----- -0.785 0.509 ----- 0.403 RESID 50 (W): -2.694 0.070 -1.359 -1.718 0.608 -0.273 RESID 51 (E): -4.860 ----- -0.083 -0.149 1.018 -0.332 RESID 52 (T): -1.129 ----- 0.690 1.835 -0.639 -0.009 RESID 53 (V): 5.383 -0.019 1.767 0.658 -1.655 0.058 RESID 54 (G): 7.292 ----- -0.466 -0.451 ----- 0.652 RESID 55 (E): -2.482 -0.078 ----- ----- -1.711 -0.068 RESID 56 (P): ----- 0.183 0.683 1.010 0.990 ----- RESID 57 (A): -2.296 0.106 ----- 0.311 0.350 0.969 RESID 58 (T): -5.384 ----- -0.563 0.324 0.883 -0.389 RESID 59 (K): -1.315 -0.286 -0.145 1.612 -0.148 0.573 RESID 60 (Q): -2.878 -0.054 0.132 0.143 -0.292 0.331 RESID 61 (Q): ----- -0.023 1.250 0.596 0.052 -0.121 RESID 62 (C): -1.055 -0.195 -0.430 0.357 -0.587 -0.038 RESID 63 (L): 0.231 -0.216 ----- -0.242 0.421 0.102 RESID 64 (Q): -1.354 -0.174 -0.013 -0.265 -0.237 -0.134 RESID 65 (R): 0.265 -0.148 ----- 0.102 -0.450 0.008 RESID 66 (I): ----- -0.419 -1.013 1.009 0.129 ----- RESID 67 (E): -2.465 0.001 -0.482 -0.522 -0.111 -0.776 RESID 68 (Q): 1.065 -0.139 -0.173 -0.271 -0.174 -0.053 RESID 69 (L): 0.976 -0.350 -1.353 0.116 -0.791 0.390 RESID 70 (W): -1.192 ----- -1.125 -2.498 -1.800 -0.022 RESID 71 (T): -1.093 -0.018 -1.299 -2.082 1.128 0.093 RESID 72 (D): -1.289 0.102 ----- -1.538 -0.317 -0.040 RESID 74 (V): -3.078 -0.060 ----- 0.942 -1.355 -0.107 RESID 75 (P): ----- -0.098 ----- 0.707 -0.058 ----- RESID 76 (A): 3.139 0.150 -1.461 -0.727 0.660 0.226 RESID 77 (S): -1.400 0.347 -0.561 -1.221 0.572 0.147 RESID 78 (V): -0.097 0.776 -0.503 -1.720 0.684 0.056 RESID 79 (R): 4.458 0.100 ----- -0.860 1.125 0.325 RESID 80 (E): 0.141 ----- ----- ----- 0.781 0.687 RESID 81 (H): ----- 0.223 -1.028 -1.636 0.472 ----- RESID 82 (L): 5.309 -0.008 0.551 0.741 0.678 0.758 RESID 83 (N): -0.064 0.060 ----- -0.430 -0.083 0.825 RESID 85 (H): ----- ----- 0.732 0.093 1.435 ----- RESID 86 (S): -4.106 ----- -0.797 0.490 0.320 -0.125 RESID 87 (G): -5.123 ----- ----- -1.282 ----- -0.414 RESID 88 (P): ----- 0.025 1.106 0.101 -0.023 ----- RESID 89 (G): 1.038 ----- 0.415 0.808 ----- 0.652 RESID 90 (I): -1.046 -0.450 1.143 0.808 1.101 -0.463 RESID 91 (D): -3.015 -0.346 1.069 0.262 -2.847 0.302 RESID 92 (Y): 2.246 -0.304 2.114 1.484 -0.343 0.419 RESID 93 (A): 2.370 -0.236 0.213 1.187 -0.767 0.013 RESID 94 (V): -1.190 -0.372 -0.460 1.591 0.468 -0.482 DATA CS_STAT_INFO N RMS: 2.668 ppm Count: 73 Average Difference: 0.158 +/- 2.682 ppm DATA CS_STAT_INFO HA RMS: 0.331 ppm Count: 82 Average Difference: -0.024 +/- 0.332 ppm DATA CS_STAT_INFO C RMS: 0.939 ppm Count: 70 Average Difference: -0.116 +/- 0.938 ppm DATA CS_STAT_INFO CA RMS: 0.990 ppm Count: 84 Average Difference: 0.055 +/- 0.995 ppm DATA CS_STAT_INFO CB RMS: 1.230 ppm Count: 77 Average Difference: 0.106 +/- 1.234 ppm DATA CS_STAT_INFO HN RMS: 0.394 ppm Count: 74 Average Difference: -0.056 +/- 0.393 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 3.960 3.960 4.416 -0.456 RESID 2 (A): CA 51.700 51.700 52.398 -0.698 RESID 2 (A): CB 19.700 19.700 19.672 0.028 RESID 8 (H): C 175.200 175.200 174.549 0.651 RESID 8 (H): CA 56.600 56.600 56.799 -0.199 RESID 8 (H): CB 30.800 30.800 29.232 1.569 RESID 9 (M): N 121.800 121.800 116.528 5.272 RESID 9 (M): C 176.400 176.400 176.159 0.241 RESID 9 (M): CA 55.800 55.800 56.387 -0.587 RESID 9 (M): CB 32.800 32.800 33.251 -0.451 RESID 9 (M): H 8.470 8.470 7.663 0.807 RESID 10 (G): N 109.800 109.800 109.694 0.106 RESID 10 (G): C 174.100 174.100 174.596 -0.496 RESID 10 (G): CA 45.300 45.300 46.084 -0.784 RESID 10 (G): H 8.490 8.490 7.992 0.498 RESID 11 (T): N 113.600 113.600 113.717 -0.117 RESID 11 (T): HA 3.710 3.710 4.390 -0.680 RESID 11 (T): C 174.600 174.600 174.921 -0.321 RESID 11 (T): CA 62.400 62.400 62.377 0.024 RESID 11 (T): CB 70.100 70.100 69.703 0.397 RESID 11 (T): H 8.100 8.100 8.157 -0.057 RESID 12 (L): N 123.900 123.900 120.838 3.062 RESID 12 (L): HA 4.300 4.300 4.685 -0.385 RESID 12 (L): C 177.400 177.400 175.114 2.286 RESID 12 (L): CA 55.600 55.600 54.685 0.915 RESID 12 (L): CB 42.100 42.100 43.401 -1.301 RESID 12 (L): H 8.350 8.350 7.723 0.627 RESID 13 (E): N 121.300 121.300 120.674 0.626 RESID 13 (E): HA 4.190 4.190 4.951 -0.761 RESID 13 (E): C 176.200 176.200 175.737 0.463 RESID 13 (E): CA 56.900 56.900 56.819 0.081 RESID 13 (E): CB 30.000 30.000 30.437 -0.437 RESID 13 (E): H 8.420 8.420 8.423 -0.003 RESID 14 (A): N 124.100 124.100 127.741 -3.641 RESID 14 (A): HA 4.260 4.260 4.359 -0.099 RESID 14 (A): C 177.700 177.700 176.233 1.467 RESID 14 (A): CA 52.700 52.700 52.710 -0.010 RESID 14 (A): CB 19.100 19.100 20.180 -1.080 RESID 14 (A): H 8.260 8.260 9.503 -1.243 RESID 15 (Q): N 119.100 119.100 118.482 0.618 RESID 15 (Q): HA 4.360 4.360 4.844 -0.484 RESID 15 (Q): C 176.200 176.200 174.754 1.446 RESID 15 (Q): CA 55.900 55.900 55.510 0.391 RESID 15 (Q): CB 29.300 29.300 30.994 -1.694 RESID 15 (Q): H 8.340 8.340 8.467 -0.127 RESID 16 (T): N 114.600 114.600 117.155 -2.555 RESID 16 (T): HA 4.320 4.320 4.697 -0.377 RESID 16 (T): C 174.300 174.300 174.066 0.234 RESID 16 (T): CA 61.900 61.900 61.168 0.732 RESID 16 (T): CB 69.700 69.700 69.082 0.618 RESID 16 (T): H 8.160 8.160 8.659 -0.499 RESID 17 (Q): N 122.200 122.200 122.060 0.140 RESID 17 (Q): C 175.800 175.800 175.617 0.183 RESID 17 (Q): CA 55.900 55.900 56.610 -0.710 RESID 17 (Q): CB 29.600 29.600 28.126 1.474 RESID 17 (Q): H 8.410 8.410 8.110 0.300 RESID 18 (G): N 110.100 110.100 112.590 -2.490 RESID 18 (G): CA 44.600 44.600 44.067 0.533 RESID 18 (G): H 8.340 8.340 7.807 0.533 RESID 19 (P): HA 4.430 4.430 4.471 -0.041 RESID 19 (P): C 177.500 177.500 176.380 1.120 RESID 19 (P): CA 63.500 63.500 62.395 1.105 RESID 19 (P): CB 32.100 32.100 32.521 -0.421 RESID 20 (G): N 109.600 109.600 107.740 1.860 RESID 20 (G): C 174.000 174.000 174.861 -0.861 RESID 20 (G): CA 45.200 45.200 44.233 0.967 RESID 20 (G): H 8.620 8.620 8.380 0.240 RESID 21 (S): N 115.300 115.300 120.803 -5.503 RESID 21 (S): HA 4.460 4.460 4.289 0.171 RESID 21 (S): C 174.700 174.700 175.133 -0.433 RESID 21 (S): CA 58.400 58.400 60.723 -2.323 RESID 21 (S): CB 64.000 64.000 63.165 0.835 RESID 21 (S): H 8.240 8.240 8.877 -0.637 RESID 22 (M): N 122.000 122.000 116.590 5.410 RESID 22 (M): HA 4.530 4.530 4.778 -0.248 RESID 22 (M): C 176.000 176.000 175.134 0.866 RESID 22 (M): CA 55.700 55.700 54.022 1.679 RESID 22 (M): CB 32.600 32.600 32.245 0.355 RESID 22 (M): H 8.570 8.570 7.582 0.988 RESID 23 (D): N 120.600 120.600 122.388 -1.788 RESID 23 (D): HA 4.630 4.630 4.827 -0.197 RESID 23 (D): C 175.700 175.700 175.316 0.384 RESID 23 (D): CA 54.800 54.800 54.566 0.234 RESID 23 (D): CB 41.000 41.000 41.840 -0.840 RESID 23 (D): H 8.330 8.330 7.601 0.729 RESID 24 (D): N 119.800 119.800 123.440 -3.640 RESID 24 (D): HA 4.660 4.660 4.537 0.123 RESID 24 (D): C 175.800 175.800 176.086 -0.286 RESID 24 (D): CA 54.100 54.100 55.004 -0.904 RESID 24 (D): CB 41.300 41.300 41.786 -0.486 RESID 24 (D): H 8.250 8.250 8.645 -0.395 RESID 25 (E): N 120.600 120.600 121.204 -0.604 RESID 25 (E): HA 4.220 4.220 4.464 -0.244 RESID 25 (E): C 175.200 175.200 175.428 -0.228 RESID 25 (E): CA 56.400 56.400 55.507 0.893 RESID 25 (E): CB 30.500 30.500 29.291 1.209 RESID 25 (E): H 8.190 8.190 8.410 -0.220 RESID 26 (L): N 121.500 121.500 124.326 -2.826 RESID 26 (L): HA 4.540 4.540 4.334 0.206 RESID 26 (L): C 175.200 175.200 176.665 -1.465 RESID 26 (L): CA 54.000 54.000 53.816 0.184 RESID 26 (L): CB 43.700 43.700 42.333 1.367 RESID 26 (L): H 8.270 8.270 8.533 -0.263 RESID 27 (Y): N 119.400 119.400 116.353 3.047 RESID 27 (Y): HA 4.970 4.970 5.063 -0.093 RESID 27 (Y): C 173.100 173.100 175.192 -2.092 RESID 27 (Y): CA 56.700 56.700 57.054 -0.354 RESID 27 (Y): CB 43.900 43.900 42.024 1.876 RESID 27 (Y): H 9.250 9.250 8.816 0.434 RESID 28 (F): N 114.700 114.700 119.585 -4.885 RESID 28 (F): HA 5.070 5.070 5.450 -0.380 RESID 28 (F): C 178.100 178.100 174.790 3.310 RESID 28 (F): CA 57.100 57.100 55.361 1.739 RESID 28 (F): CB 42.500 42.500 44.327 -1.827 RESID 28 (F): H 9.510 9.510 9.361 0.149 RESID 29 (V): N 121.100 121.100 122.127 -1.027 RESID 29 (V): HA 4.480 4.480 4.806 -0.326 RESID 29 (V): C 175.200 175.200 175.370 -0.170 RESID 29 (V): CA 64.000 64.000 61.989 2.011 RESID 29 (V): CB 31.900 31.900 31.847 0.053 RESID 29 (V): H 9.110 9.110 8.986 0.124 RESID 30 (V): N 119.800 119.800 120.719 -0.919 RESID 30 (V): HA 5.550 5.550 5.555 -0.005 RESID 30 (V): C 173.800 173.800 174.145 -0.345 RESID 30 (V): CA 58.000 58.000 59.597 -1.597 RESID 30 (V): CB 36.100 36.100 36.397 -0.297 RESID 30 (V): H 8.890 8.890 9.241 -0.351 RESID 31 (R): N 119.700 119.700 117.764 1.936 RESID 31 (R): HA 5.190 5.190 4.977 0.213 RESID 31 (R): CA 53.500 53.500 55.319 -1.819 RESID 31 (R): CB 34.100 34.100 33.410 0.690 RESID 31 (R): H 8.980 8.980 9.184 -0.204 RESID 32 (N): HA 4.240 4.240 4.658 -0.418 RESID 32 (N): C 176.600 176.600 174.728 1.872 RESID 32 (N): CA 49.700 49.700 52.880 -3.179 RESID 32 (N): CB 36.700 36.700 40.532 -3.832 RESID 33 (N): N 114.800 114.800 119.038 -4.238 RESID 33 (N): HA 4.290 4.290 4.234 0.056 RESID 33 (N): C 175.600 175.600 174.918 0.682 RESID 33 (N): CA 55.500 55.500 55.109 0.390 RESID 33 (N): CB 37.800 37.800 38.219 -0.419 RESID 33 (N): H 7.760 7.760 8.753 -0.993 RESID 34 (E): N 116.900 116.900 116.254 0.646 RESID 34 (E): HA 4.310 4.310 4.354 -0.044 RESID 34 (E): C 176.200 176.200 177.155 -0.955 RESID 34 (E): CA 55.900 55.900 56.295 -0.396 RESID 34 (E): CB 29.500 29.500 30.031 -0.531 RESID 34 (E): H 7.340 7.340 8.004 -0.664 RESID 35 (G): N 107.000 107.000 108.120 -1.120 RESID 35 (G): C 173.400 173.400 174.370 -0.970 RESID 35 (G): CA 45.400 45.400 45.713 -0.313 RESID 35 (G): H 7.720 7.720 8.082 -0.363 RESID 36 (Q): N 117.700 117.700 119.839 -2.139 RESID 36 (Q): HA 4.280 4.280 3.866 0.414 RESID 36 (Q): CA 54.500 54.500 55.652 -1.152 RESID 36 (Q): CB 29.500 29.500 29.281 0.219 RESID 36 (Q): H 7.570 7.570 7.863 -0.293 RESID 37 (Y): C 176.300 176.300 175.574 0.726 RESID 37 (Y): CA 57.500 57.500 57.517 -0.017 RESID 37 (Y): CB 42.800 42.800 40.638 2.162 RESID 38 (S): N 114.700 114.700 117.893 -3.193 RESID 38 (S): HA 5.770 5.770 5.031 0.739 RESID 38 (S): C 173.100 173.100 172.797 0.303 RESID 38 (S): CA 57.300 57.300 57.666 -0.366 RESID 38 (S): CB 64.400 64.400 65.975 -1.575 RESID 38 (S): H 9.230 9.230 8.955 0.275 RESID 39 (V): N 114.000 114.000 116.746 -2.746 RESID 39 (V): HA 5.700 5.700 5.374 0.326 RESID 39 (V): C 175.200 175.200 174.625 0.575 RESID 39 (V): CA 59.900 59.900 59.967 -0.067 RESID 39 (V): CB 34.800 34.800 35.667 -0.867 RESID 39 (V): H 8.430 8.430 8.520 -0.090 RESID 40 (W): N 126.600 126.600 127.149 -0.549 RESID 40 (W): C 174.000 174.000 173.602 0.398 RESID 40 (W): CA 56.500 56.500 56.388 0.112 RESID 40 (W): CB 35.700 35.700 33.010 2.690 RESID 40 (W): H 9.590 9.590 9.206 0.384 RESID 41 (M): N 127.700 127.700 127.587 0.113 RESID 41 (M): HA 3.470 3.470 3.418 0.052 RESID 41 (M): C 175.000 175.000 173.995 1.005 RESID 41 (M): CA 56.900 56.900 54.874 2.026 RESID 41 (M): CB 33.800 33.800 33.007 0.793 RESID 41 (M): H 7.860 7.860 8.022 -0.162 RESID 42 (D): N 123.400 123.400 126.876 -3.476 RESID 42 (D): HA 4.520 4.520 3.603 0.917 RESID 42 (D): C 176.800 176.800 177.001 -0.201 RESID 42 (D): CA 55.500 55.500 54.825 0.675 RESID 42 (D): CB 41.500 41.500 41.606 -0.106 RESID 42 (D): H 8.290 8.290 7.917 0.373 RESID 43 (G): N 113.300 113.300 110.045 3.255 RESID 43 (G): C 174.000 174.000 173.539 0.461 RESID 43 (G): CA 45.300 45.300 44.975 0.325 RESID 43 (G): H 8.350 8.350 8.516 -0.166 RESID 44 (R): N 119.600 119.600 119.302 0.298 RESID 44 (R): C 176.600 176.600 174.868 1.732 RESID 44 (R): CA 54.800 54.800 54.495 0.305 RESID 44 (R): CB 31.500 31.500 32.130 -0.630 RESID 44 (R): H 7.560 7.560 7.510 0.050 RESID 45 (S): N 121.000 121.000 116.095 4.905 RESID 45 (S): HA 4.310 4.310 4.798 -0.488 RESID 45 (S): C 174.300 174.300 174.433 -0.133 RESID 45 (S): CA 59.400 59.400 57.862 1.538 RESID 45 (S): CB 63.200 63.200 64.518 -1.318 RESID 45 (S): H 8.830 8.830 8.443 0.387 RESID 46 (L): N 127.900 127.900 124.031 3.869 RESID 46 (L): HA 3.850 3.850 4.273 -0.423 RESID 46 (L): CA 53.000 53.000 52.298 0.702 RESID 46 (L): CB 42.200 42.200 42.005 0.195 RESID 46 (L): H 8.610 8.610 8.426 0.184 RESID 47 (P): HA 4.180 4.180 4.305 -0.125 RESID 47 (P): C 175.700 175.700 176.230 -0.530 RESID 47 (P): CA 61.800 61.800 62.968 -1.168 RESID 47 (P): CB 31.100 31.100 32.193 -1.093 RESID 48 (A): N 123.600 123.600 126.587 -2.987 RESID 48 (A): HA 4.100 4.100 4.164 -0.064 RESID 48 (A): C 178.800 178.800 178.394 0.406 RESID 48 (A): CA 53.500 53.500 53.916 -0.416 RESID 48 (A): CB 18.200 18.200 19.086 -0.886 RESID 48 (A): H 8.260 8.260 8.210 0.050 RESID 49 (G): N 110.200 110.200 111.682 -1.482 RESID 49 (G): C 173.800 173.800 174.110 -0.310 RESID 49 (G): CA 45.100 45.100 44.450 0.650 RESID 49 (G): H 8.720 8.720 8.383 0.337 RESID 50 (W): N 119.900 119.900 121.417 -1.517 RESID 50 (W): HA 4.670 4.670 4.688 -0.018 RESID 50 (W): C 174.900 174.900 175.797 -0.897 RESID 50 (W): CA 56.200 56.200 57.641 -1.441 RESID 50 (W): CB 30.400 30.400 30.618 -0.218 RESID 50 (W): H 7.640 7.640 7.915 -0.275 RESID 51 (E): N 118.200 118.200 119.152 -0.952 RESID 51 (E): C 175.400 175.400 175.227 0.173 RESID 51 (E): CA 54.300 54.300 54.636 -0.336 RESID 51 (E): CB 33.600 33.600 32.872 0.728 RESID 51 (E): H 8.650 8.650 9.145 -0.495 RESID 52 (T): N 112.200 112.200 112.418 -0.218 RESID 52 (T): C 174.800 174.800 174.440 0.360 RESID 52 (T): CA 62.000 62.000 60.359 1.641 RESID 52 (T): CB 70.000 70.000 70.332 -0.332 RESID 52 (T): H 8.450 8.450 8.159 0.291 RESID 53 (V): N 122.300 122.300 115.037 7.263 RESID 53 (V): HA 4.270 4.270 4.410 -0.140 RESID 53 (V): C 176.200 176.200 174.615 1.585 RESID 53 (V): CA 61.300 61.300 60.605 0.695 RESID 53 (V): CB 33.000 33.000 33.991 -0.991 RESID 53 (V): H 8.800 8.800 8.649 0.151 RESID 54 (G): N 115.400 115.400 108.656 6.744 RESID 54 (G): C 173.100 173.100 172.777 0.323 RESID 54 (G): CA 44.900 44.900 46.104 -1.204 RESID 54 (G): H 8.830 8.830 8.474 0.356 RESID 55 (E): N 119.000 119.000 121.665 -2.665 RESID 55 (E): HA 4.720 4.720 4.889 -0.169 RESID 55 (E): CB 29.600 29.600 32.790 -3.190 RESID 55 (E): H 8.390 8.390 8.180 0.210 RESID 56 (P): HA 4.420 4.420 4.863 -0.443 RESID 56 (P): C 176.200 176.200 175.681 0.519 RESID 56 (P): CA 62.900 62.900 61.554 1.346 RESID 56 (P): CB 31.500 31.500 31.051 0.449 RESID 57 (A): N 124.300 124.300 127.316 -3.016 RESID 57 (A): HA 4.630 4.630 4.541 0.089 RESID 57 (A): CA 51.300 51.300 50.744 0.556 RESID 57 (A): CB 22.200 22.200 21.714 0.486 RESID 57 (A): H 9.580 9.580 8.647 0.933 RESID 58 (T): N 108.700 108.700 113.272 -4.572 RESID 58 (T): C 175.700 175.700 175.882 -0.182 RESID 58 (T): CA 62.200 62.200 62.664 -0.464 RESID 58 (T): CB 70.600 70.600 69.325 1.275 RESID 58 (T): H 8.070 8.070 8.590 -0.520 RESID 59 (K): N 123.400 123.400 127.146 -3.746 RESID 59 (K): HA 3.170 3.170 3.369 -0.199 RESID 59 (K): C 178.100 178.100 178.584 -0.484 RESID 59 (K): CA 61.300 61.300 59.098 2.202 RESID 59 (K): CB 31.700 31.700 31.931 -0.231 RESID 59 (K): H 9.420 9.420 8.898 0.522 RESID 60 (Q): N 114.800 114.800 117.214 -2.414 RESID 60 (Q): HA 3.870 3.870 3.937 -0.067 RESID 60 (Q): C 178.600 178.600 178.833 -0.233 RESID 60 (Q): CA 59.200 59.200 58.872 0.328 RESID 60 (Q): CB 28.100 28.100 28.422 -0.322 RESID 60 (Q): H 8.610 8.610 7.698 0.912 RESID 61 (Q): HA 4.030 4.030 4.111 -0.081 RESID 61 (Q): C 179.700 179.700 178.288 1.412 RESID 61 (Q): CA 58.900 58.900 58.531 0.370 RESID 61 (Q): CB 28.700 28.700 28.408 0.292 RESID 61 (Q): H 7.690 7.690 7.714 -0.024 RESID 62 (C): N 118.800 118.800 118.101 0.699 RESID 62 (C): HA 3.890 3.890 4.148 -0.258 RESID 62 (C): C 176.400 176.400 177.252 -0.852 RESID 62 (C): CA 64.800 64.800 64.250 0.550 RESID 62 (C): CB 27.200 27.200 27.476 -0.276 RESID 62 (C): H 8.460 8.460 8.275 0.185 RESID 63 (L): N 119.200 119.200 118.752 0.448 RESID 63 (L): HA 3.890 3.890 4.152 -0.262 RESID 63 (L): CA 58.100 58.100 58.243 -0.143 RESID 63 (L): CB 40.900 40.900 40.291 0.609 RESID 63 (L): H 8.350 8.350 8.206 0.144 RESID 64 (Q): N 119.000 119.000 120.479 -1.479 RESID 64 (Q): HA 4.030 4.030 4.076 -0.046 RESID 64 (Q): C 178.400 178.400 178.303 0.097 RESID 64 (Q): CA 58.600 58.600 58.889 -0.289 RESID 64 (Q): CB 28.300 28.300 28.562 -0.262 RESID 64 (Q): H 7.910 7.910 7.831 0.079 RESID 65 (R): N 120.000 120.000 119.725 0.275 RESID 65 (R): HA 4.000 4.000 4.244 -0.244 RESID 65 (R): CA 59.300 59.300 59.254 0.046 RESID 65 (R): CB 29.900 29.900 30.296 -0.396 RESID 65 (R): H 7.940 7.940 8.112 -0.172 RESID 66 (I): HA 3.370 3.370 3.925 -0.555 RESID 66 (I): C 176.700 176.700 178.056 -1.356 RESID 66 (I): CA 65.500 65.500 64.320 1.180 RESID 66 (I): CB 37.900 37.900 37.860 0.040 RESID 67 (E): N 118.400 118.400 121.594 -3.194 RESID 67 (E): HA 3.950 3.950 4.124 -0.174 RESID 67 (E): C 178.600 178.600 179.095 -0.495 RESID 67 (E): CA 59.300 59.300 59.137 0.163 RESID 67 (E): CB 29.300 29.300 29.364 -0.064 RESID 67 (E): H 7.600 7.600 8.060 -0.460 RESID 68 (Q): N 116.400 116.400 116.355 0.045 RESID 68 (Q): HA 4.120 4.120 4.254 -0.134 RESID 68 (Q): C 177.400 177.400 178.342 -0.942 RESID 68 (Q): CA 57.600 57.600 56.967 0.633 RESID 68 (Q): CB 28.600 28.600 28.352 0.248 RESID 68 (Q): H 7.620 7.620 8.314 -0.694 RESID 69 (L): N 120.000 120.000 119.798 0.202 RESID 69 (L): HA 4.090 4.090 4.528 -0.438 RESID 69 (L): C 176.600 176.600 177.578 -0.978 RESID 69 (L): CA 56.800 56.800 56.803 -0.003 RESID 69 (L): CB 41.900 41.900 42.656 -0.756 RESID 69 (L): H 7.900 7.900 7.661 0.239 RESID 70 (W): N 119.200 119.200 119.316 -0.116 RESID 70 (W): C 177.100 177.100 177.932 -0.832 RESID 70 (W): CA 58.000 58.000 59.609 -1.609 RESID 70 (W): CB 29.300 29.300 31.429 -2.129 RESID 70 (W): H 8.120 8.120 8.280 -0.160 RESID 71 (T): N 114.500 114.500 115.358 -0.858 RESID 71 (T): HA 4.160 4.160 3.832 0.328 RESID 71 (T): C 174.700 174.700 174.910 -0.210 RESID 71 (T): CA 63.700 63.700 64.906 -1.206 RESID 71 (T): CB 69.500 69.500 68.365 1.135 RESID 71 (T): H 7.960 7.960 7.742 0.218 RESID 72 (D): N 120.700 120.700 120.760 -0.060 RESID 72 (D): HA 4.560 4.560 4.327 0.233 RESID 72 (D): CA 55.000 55.000 56.303 -1.303 RESID 72 (D): CB 40.800 40.800 40.880 -0.080 RESID 72 (D): H 8.140 8.140 7.833 0.307 RESID 74 (V): N 121.700 121.700 123.616 -1.916 RESID 74 (V): HA 4.340 4.340 4.282 0.058 RESID 74 (V): CA 60.100 60.100 59.492 0.608 RESID 74 (V): CB 32.500 32.500 33.465 -0.965 RESID 74 (V): H 7.950 7.950 8.130 -0.180 RESID 75 (P): HA 4.380 4.380 4.450 -0.070 RESID 75 (P): CA 63.300 63.300 62.588 0.712 RESID 75 (P): CB 32.200 32.200 32.292 -0.092 RESID 76 (A): N 124.200 124.200 120.998 3.202 RESID 76 (A): HA 4.140 4.140 4.012 0.128 RESID 76 (A): C 178.400 178.400 179.434 -1.034 RESID 76 (A): CA 53.800 53.800 54.432 -0.632 RESID 76 (A): CB 18.700 18.700 18.357 0.343 RESID 76 (A): H 8.600 8.600 8.496 0.104 RESID 77 (S): N 112.900 112.900 114.979 -2.079 RESID 77 (S): HA 4.340 4.340 4.143 0.197 RESID 77 (S): C 175.200 175.200 176.385 -1.185 RESID 77 (S): CA 59.200 59.200 61.238 -2.038 RESID 77 (S): CB 63.200 63.200 62.269 0.931 RESID 77 (S): H 8.310 8.310 7.928 0.382 RESID 78 (V): N 121.700 121.700 122.804 -1.104 RESID 78 (V): HA 4.020 4.020 3.569 0.451 RESID 78 (V): C 176.600 176.600 176.817 -0.217 RESID 78 (V): CA 63.400 63.400 65.822 -2.422 RESID 78 (V): CB 32.300 32.300 31.667 0.633 RESID 78 (V): H 7.810 7.810 7.963 -0.153 RESID 79 (R): N 121.900 121.900 117.931 3.969 RESID 79 (R): HA 4.160 4.160 3.960 0.200 RESID 79 (R): CA 57.300 57.300 58.584 -1.284 RESID 79 (R): CB 30.500 30.500 29.400 1.100 RESID 79 (R): H 8.100 8.100 7.860 0.240 RESID 80 (E): N 119.600 119.600 119.311 0.289 RESID 80 (E): CB 30.000 30.000 29.467 0.533 RESID 80 (E): H 8.260 8.260 7.623 0.637 RESID 81 (H): HA 4.550 4.550 4.465 0.085 RESID 81 (H): C 175.600 175.600 177.504 -1.904 RESID 81 (H): CA 56.200 56.200 58.346 -2.146 RESID 81 (H): CB 30.400 30.400 30.009 0.392 RESID 82 (L): N 121.500 121.500 119.061 2.439 RESID 82 (L): HA 4.260 4.260 4.023 0.237 RESID 82 (L): C 177.200 177.200 177.386 -0.186 RESID 82 (L): CA 55.600 55.600 57.331 -1.731 RESID 82 (L): CB 42.100 42.100 42.453 -0.353 RESID 82 (L): H 8.120 8.120 7.711 0.409 RESID 83 (N): N 118.300 118.300 115.464 2.836 RESID 83 (N): HA 4.640 4.640 4.791 -0.151 RESID 83 (N): CA 53.500 53.500 52.847 0.653 RESID 83 (N): CB 38.600 38.600 40.526 -1.926 RESID 83 (N): H 8.400 8.400 7.678 0.721 RESID 85 (H): C 174.900 174.900 175.143 -0.243 RESID 85 (H): CA 56.300 56.300 54.591 1.709 RESID 85 (H): CB 30.600 30.600 30.501 0.099 RESID 86 (S): N 116.700 116.700 115.432 1.268 RESID 86 (S): C 174.100 174.100 174.018 0.082 RESID 86 (S): CA 58.400 58.400 58.739 -0.339 RESID 86 (S): CB 64.300 64.300 61.944 2.356 RESID 86 (S): H 8.220 8.220 8.676 -0.456 RESID 87 (G): N 110.400 110.400 112.477 -2.077 RESID 87 (G): CA 44.500 44.500 44.888 -0.388 RESID 87 (G): H 8.310 8.310 7.637 0.673 RESID 88 (P): HA 4.370 4.370 4.654 -0.284 RESID 88 (P): C 177.400 177.400 176.023 1.377 RESID 88 (P): CA 63.200 63.200 62.642 0.558 RESID 88 (P): CB 32.000 32.000 32.864 -0.863 RESID 89 (G): N 109.300 109.300 106.680 2.620 RESID 89 (G): C 173.800 173.800 173.470 0.330 RESID 89 (G): CA 45.200 45.200 44.434 0.767 RESID 89 (G): H 8.500 8.500 7.982 0.518 RESID 90 (I): N 119.600 119.600 120.947 -1.347 RESID 90 (I): HA 4.080 4.080 3.968 0.112 RESID 90 (I): C 175.400 175.400 175.072 0.328 RESID 90 (I): CA 61.000 61.000 61.799 -0.799 RESID 90 (I): CB 38.900 38.900 36.493 2.407 RESID 90 (I): H 7.910 7.910 8.308 -0.398 RESID 91 (D): N 123.400 123.400 126.986 -3.586 RESID 91 (D): HA 4.570 4.570 4.700 -0.130 RESID 91 (D): C 175.700 175.700 175.276 0.424 RESID 91 (D): CA 53.900 53.900 53.094 0.806 RESID 91 (D): CB 41.100 41.100 42.980 -1.880 RESID 91 (D): H 8.350 8.350 8.169 0.181 RESID 92 (Y): N 120.800 120.800 120.500 0.300 RESID 92 (Y): HA 4.460 4.460 4.659 -0.199 RESID 92 (Y): C 175.200 175.200 173.742 1.458 RESID 92 (Y): CA 58.000 58.000 57.751 0.249 RESID 92 (Y): CB 38.600 38.600 38.459 0.140 RESID 92 (Y): H 8.050 8.050 8.526 -0.476 RESID 93 (A): N 124.700 124.700 128.669 -3.969 RESID 93 (A): HA 4.300 4.300 4.359 -0.059 RESID 93 (A): C 177.100 177.100 175.323 1.777 RESID 93 (A): CA 52.400 52.400 50.162 2.238 RESID 93 (A): CB 19.300 19.300 21.517 -2.217 RESID 93 (A): H 8.170 8.170 7.808 0.362 RESID 94 (V): N 119.400 119.400 118.817 0.583 RESID 94 (V): HA 4.050 4.050 3.901 0.149 RESID 94 (V): C 175.100 175.100 175.840 -0.740 RESID 94 (V): CA 62.400 62.400 62.073 0.327 RESID 94 (V): CB 32.300 32.300 32.669 -0.368 RESID 94 (V): H 8.000 8.000 8.153 -0.153 N HA C CA CB H RESID 8 (H): ----- ----- 0.651 -0.199 1.569 ----- RESID 9 (M): 5.272 ----- 0.241 -0.587 -0.451 0.807 RESID 10 (G): 0.106 ----- -0.496 -0.784 ----- 0.498 RESID 11 (T): -0.117 -0.680 -0.321 0.024 0.397 -0.057 RESID 12 (L): 3.062 -0.385 2.286 0.915 -1.301 0.627 RESID 13 (E): 0.626 -0.761 0.463 0.081 -0.437 -0.003 RESID 14 (A): -3.641 -0.099 1.467 -0.010 -1.080 -1.243 RESID 15 (Q): 0.618 -0.484 1.446 0.391 -1.694 -0.127 RESID 16 (T): -2.555 -0.377 0.234 0.732 0.618 -0.499 RESID 17 (Q): 0.140 ----- 0.183 -0.710 1.474 0.300 RESID 18 (G): -2.490 ----- ----- 0.533 ----- 0.533 RESID 19 (P): ----- -0.041 1.120 1.105 -0.421 ----- RESID 20 (G): 1.860 ----- -0.861 0.967 ----- 0.240 RESID 21 (S): -5.503 0.171 -0.433 -2.323 0.835 -0.637 RESID 22 (M): 5.410 -0.248 0.866 1.679 0.355 0.988 RESID 23 (D): -1.788 -0.197 0.384 0.234 -0.840 0.729 RESID 24 (D): -3.640 0.123 -0.286 -0.904 -0.486 -0.395 RESID 25 (E): -0.604 -0.244 -0.228 0.893 1.209 -0.220 RESID 26 (L): -2.826 0.206 -1.465 0.184 1.367 -0.263 RESID 27 (Y): 3.047 -0.093 -2.092 -0.354 1.876 0.434 RESID 28 (F): -4.885 -0.380 3.310 1.739 -1.827 0.149 RESID 29 (V): -1.027 -0.326 -0.170 2.011 0.053 0.124 RESID 30 (V): -0.919 -0.005 -0.345 -1.597 -0.297 -0.351 RESID 31 (R): 1.936 0.213 ----- -1.819 0.690 -0.204 RESID 32 (N): ----- -0.418 1.872 -3.179 -3.832 ----- RESID 33 (N): -4.238 0.056 0.682 0.390 -0.419 -0.993 RESID 34 (E): 0.646 -0.044 -0.955 -0.396 -0.531 -0.664 RESID 35 (G): -1.120 ----- -0.970 -0.313 ----- -0.363 RESID 36 (Q): -2.139 0.414 ----- -1.152 0.219 -0.293 RESID 37 (Y): ----- ----- 0.726 -0.017 2.162 ----- RESID 38 (S): -3.193 0.739 0.303 -0.366 -1.575 0.275 RESID 39 (V): -2.746 0.326 0.575 -0.067 -0.867 -0.090 RESID 40 (W): -0.549 ----- 0.398 0.112 2.690 0.384 RESID 41 (M): 0.113 0.052 1.005 2.026 0.793 -0.162 RESID 42 (D): -3.476 0.917 -0.201 0.675 -0.106 0.373 RESID 43 (G): 3.255 ----- 0.461 0.325 ----- -0.166 RESID 44 (R): 0.298 ----- 1.732 0.305 -0.630 0.050 RESID 45 (S): 4.905 -0.488 -0.133 1.538 -1.318 0.387 RESID 46 (L): 3.869 -0.423 ----- 0.702 0.195 0.184 RESID 47 (P): ----- -0.125 -0.530 -1.168 -1.093 ----- RESID 48 (A): -2.987 -0.064 0.406 -0.416 -0.886 0.050 RESID 49 (G): -1.482 ----- -0.310 0.650 ----- 0.337 RESID 50 (W): -1.517 -0.018 -0.897 -1.441 -0.218 -0.275 RESID 51 (E): -0.952 ----- 0.173 -0.336 0.728 -0.495 RESID 52 (T): -0.218 ----- 0.360 1.641 -0.332 0.291 RESID 53 (V): 7.263 -0.140 1.585 0.695 -0.991 0.151 RESID 54 (G): 6.744 ----- 0.323 -1.204 ----- 0.356 RESID 55 (E): -2.665 -0.169 ----- ----- -3.190 0.210 RESID 56 (P): ----- -0.443 0.519 1.346 0.449 ----- RESID 57 (A): -3.016 0.089 ----- 0.556 0.486 0.933 RESID 58 (T): -4.572 ----- -0.182 -0.464 1.275 -0.520 RESID 59 (K): -3.746 -0.199 -0.484 2.202 -0.231 0.522 RESID 60 (Q): -2.414 -0.067 -0.233 0.328 -0.322 0.912 RESID 61 (Q): ----- -0.081 1.412 0.370 0.292 -0.024 RESID 62 (C): 0.699 -0.258 -0.852 0.550 -0.276 0.185 RESID 63 (L): 0.448 -0.262 ----- -0.143 0.609 0.144 RESID 64 (Q): -1.479 -0.046 0.097 -0.289 -0.262 0.079 RESID 65 (R): 0.275 -0.244 ----- 0.046 -0.396 -0.172 RESID 66 (I): ----- -0.555 -1.356 1.180 0.040 ----- RESID 67 (E): -3.194 -0.174 -0.495 0.163 -0.064 -0.460 RESID 68 (Q): 0.045 -0.134 -0.942 0.633 0.248 -0.694 RESID 69 (L): 0.202 -0.438 -0.978 -0.003 -0.756 0.239 RESID 70 (W): -0.116 ----- -0.832 -1.609 -2.129 -0.160 RESID 71 (T): -0.858 0.328 -0.210 -1.206 1.135 0.218 RESID 72 (D): -0.060 0.233 ----- -1.303 -0.080 0.307 RESID 74 (V): -1.916 0.058 ----- 0.608 -0.965 -0.180 RESID 75 (P): ----- -0.070 ----- 0.712 -0.092 ----- RESID 76 (A): 3.202 0.128 -1.034 -0.632 0.343 0.104 RESID 77 (S): -2.079 0.197 -1.185 -2.038 0.931 0.382 RESID 78 (V): -1.104 0.451 -0.217 -2.422 0.633 -0.153 RESID 79 (R): 3.969 0.200 ----- -1.284 1.100 0.240 RESID 80 (E): 0.289 ----- ----- ----- 0.533 0.637 RESID 81 (H): ----- 0.085 -1.904 -2.146 0.392 ----- RESID 82 (L): 2.439 0.237 -0.186 -1.731 -0.353 0.409 RESID 83 (N): 2.836 -0.151 ----- 0.653 -1.926 0.721 RESID 85 (H): ----- ----- -0.243 1.709 0.099 ----- RESID 86 (S): 1.268 ----- 0.082 -0.339 2.356 -0.456 RESID 87 (G): -2.077 ----- ----- -0.388 ----- 0.673 RESID 88 (P): ----- -0.284 1.377 0.558 -0.863 ----- RESID 89 (G): 2.620 ----- 0.330 0.767 ----- 0.518 RESID 90 (I): -1.347 0.112 0.328 -0.799 2.407 -0.398 RESID 91 (D): -3.586 -0.130 0.424 0.806 -1.880 0.181 RESID 92 (Y): 0.300 -0.199 1.458 0.249 0.140 -0.476 RESID 93 (A): -3.969 -0.059 1.777 2.238 -2.217 0.362 RESID 94 (V): 0.583 0.149 -0.740 0.327 -0.368 -0.153 DATA CS_STAT_INFO N RMS: 2.797 ppm Count: 73 Average Difference: 0.335 +/- 2.796 ppm DATA CS_STAT_INFO HA RMS: 0.330 ppm Count: 82 Average Difference: 0.021 +/- 0.332 ppm DATA CS_STAT_INFO C RMS: 0.994 ppm Count: 70 Average Difference: -0.118 +/- 0.994 ppm DATA CS_STAT_INFO CA RMS: 1.114 ppm Count: 84 Average Difference: 0.003 +/- 1.121 ppm DATA CS_STAT_INFO CB RMS: 1.189 ppm Count: 77 Average Difference: 0.095 +/- 1.193 ppm DATA CS_STAT_INFO HN RMS: 0.453 ppm Count: 74 Average Difference: -0.066 +/- 0.451 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 3.960 3.960 4.721 -0.761 RESID 2 (A): CA 51.700 51.700 52.327 -0.627 RESID 2 (A): CB 19.700 19.700 19.408 0.292 RESID 8 (H): C 175.200 175.200 172.681 2.519 RESID 8 (H): CA 56.600 56.600 54.701 1.899 RESID 8 (H): CB 30.800 30.800 31.451 -0.651 RESID 9 (M): N 121.800 121.800 126.321 -4.521 RESID 9 (M): C 176.400 176.400 173.419 2.981 RESID 9 (M): CA 55.800 55.800 55.244 0.556 RESID 9 (M): CB 32.800 32.800 34.652 -1.852 RESID 9 (M): H 8.470 8.470 8.189 0.281 RESID 10 (G): N 109.800 109.800 113.264 -3.464 RESID 10 (G): C 174.100 174.100 173.135 0.965 RESID 10 (G): CA 45.300 45.300 45.070 0.230 RESID 10 (G): H 8.490 8.490 8.307 0.183 RESID 11 (T): N 113.600 113.600 110.454 3.146 RESID 11 (T): HA 3.710 3.710 4.007 -0.297 RESID 11 (T): C 174.600 174.600 172.691 1.909 RESID 11 (T): CA 62.400 62.400 62.438 -0.038 RESID 11 (T): CB 70.100 70.100 69.159 0.941 RESID 11 (T): H 8.100 8.100 8.130 -0.030 RESID 12 (L): N 123.900 123.900 121.743 2.157 RESID 12 (L): HA 4.300 4.300 4.505 -0.205 RESID 12 (L): C 177.400 177.400 176.762 0.638 RESID 12 (L): CA 55.600 55.600 53.160 2.440 RESID 12 (L): CB 42.100 42.100 44.146 -2.046 RESID 12 (L): H 8.350 8.350 8.149 0.201 RESID 13 (E): N 121.300 121.300 115.217 6.083 RESID 13 (E): HA 4.190 4.190 4.037 0.153 RESID 13 (E): C 176.200 176.200 175.145 1.055 RESID 13 (E): CA 56.900 56.900 57.654 -0.754 RESID 13 (E): CB 30.000 30.000 28.544 1.456 RESID 13 (E): H 8.420 8.420 8.573 -0.153 RESID 14 (A): N 124.100 124.100 121.853 2.247 RESID 14 (A): HA 4.260 4.260 4.313 -0.053 RESID 14 (A): C 177.700 177.700 176.486 1.214 RESID 14 (A): CA 52.700 52.700 52.499 0.201 RESID 14 (A): CB 19.100 19.100 19.210 -0.110 RESID 14 (A): H 8.260 8.260 7.696 0.564 RESID 15 (Q): N 119.100 119.100 120.577 -1.477 RESID 15 (Q): HA 4.360 4.360 4.439 -0.079 RESID 15 (Q): C 176.200 176.200 174.804 1.396 RESID 15 (Q): CA 55.900 55.900 55.653 0.247 RESID 15 (Q): CB 29.300 29.300 30.484 -1.184 RESID 15 (Q): H 8.340 8.340 8.149 0.191 RESID 16 (T): N 114.600 114.600 110.562 4.038 RESID 16 (T): HA 4.320 4.320 4.448 -0.128 RESID 16 (T): C 174.300 174.300 175.068 -0.768 RESID 16 (T): CA 61.900 61.900 62.013 -0.113 RESID 16 (T): CB 69.700 69.700 70.368 -0.668 RESID 16 (T): H 8.160 8.160 9.397 -1.237 RESID 17 (Q): N 122.200 122.200 121.635 0.565 RESID 17 (Q): C 175.800 175.800 175.034 0.766 RESID 17 (Q): CA 55.900 55.900 54.597 1.303 RESID 17 (Q): CB 29.600 29.600 32.123 -2.523 RESID 17 (Q): H 8.410 8.410 8.055 0.355 RESID 18 (G): N 110.100 110.100 110.383 -0.283 RESID 18 (G): CA 44.600 44.600 44.105 0.494 RESID 18 (G): H 8.340 8.340 8.521 -0.181 RESID 19 (P): HA 4.430 4.430 4.285 0.145 RESID 19 (P): C 177.500 177.500 176.412 1.088 RESID 19 (P): CA 63.500 63.500 63.053 0.447 RESID 19 (P): CB 32.100 32.100 30.674 1.426 RESID 20 (G): N 109.600 109.600 112.374 -2.774 RESID 20 (G): C 174.000 174.000 173.528 0.472 RESID 20 (G): CA 45.200 45.200 45.173 0.027 RESID 20 (G): H 8.620 8.620 8.591 0.029 RESID 21 (S): N 115.300 115.300 114.990 0.310 RESID 21 (S): HA 4.460 4.460 4.621 -0.161 RESID 21 (S): C 174.700 174.700 173.379 1.321 RESID 21 (S): CA 58.400 58.400 57.452 0.948 RESID 21 (S): CB 64.000 64.000 65.469 -1.468 RESID 21 (S): H 8.240 8.240 7.562 0.678 RESID 22 (M): N 122.000 122.000 122.385 -0.385 RESID 22 (M): HA 4.530 4.530 4.586 -0.056 RESID 22 (M): C 176.000 176.000 175.451 0.549 RESID 22 (M): CA 55.700 55.700 55.478 0.222 RESID 22 (M): CB 32.600 32.600 32.598 0.002 RESID 22 (M): H 8.570 8.570 8.378 0.192 RESID 23 (D): N 120.600 120.600 125.349 -4.749 RESID 23 (D): HA 4.630 4.630 4.896 -0.266 RESID 23 (D): C 175.700 175.700 174.940 0.760 RESID 23 (D): CA 54.800 54.800 53.271 1.529 RESID 23 (D): CB 41.000 41.000 42.176 -1.176 RESID 23 (D): H 8.330 8.330 8.337 -0.007 RESID 24 (D): N 119.800 119.800 118.480 1.320 RESID 24 (D): HA 4.660 4.660 4.601 0.058 RESID 24 (D): C 175.800 175.800 175.331 0.469 RESID 24 (D): CA 54.100 54.100 54.522 -0.422 RESID 24 (D): CB 41.300 41.300 41.708 -0.408 RESID 24 (D): H 8.250 8.250 8.410 -0.160 RESID 25 (E): N 120.600 120.600 121.807 -1.207 RESID 25 (E): HA 4.220 4.220 4.556 -0.336 RESID 25 (E): C 175.200 175.200 175.791 -0.591 RESID 25 (E): CA 56.400 56.400 55.605 0.795 RESID 25 (E): CB 30.500 30.500 30.856 -0.356 RESID 25 (E): H 8.190 8.190 8.217 -0.027 RESID 26 (L): N 121.500 121.500 120.206 1.294 RESID 26 (L): HA 4.540 4.540 4.360 0.180 RESID 26 (L): C 175.200 175.200 176.257 -1.057 RESID 26 (L): CA 54.000 54.000 53.973 0.027 RESID 26 (L): CB 43.700 43.700 42.439 1.261 RESID 26 (L): H 8.270 8.270 8.281 -0.011 RESID 27 (Y): N 119.400 119.400 116.859 2.541 RESID 27 (Y): HA 4.970 4.970 5.096 -0.126 RESID 27 (Y): C 173.100 173.100 174.964 -1.864 RESID 27 (Y): CA 56.700 56.700 57.064 -0.364 RESID 27 (Y): CB 43.900 43.900 42.914 0.986 RESID 27 (Y): H 9.250 9.250 8.817 0.433 RESID 28 (F): N 114.700 114.700 119.116 -4.416 RESID 28 (F): HA 5.070 5.070 4.972 0.098 RESID 28 (F): C 178.100 178.100 174.838 3.262 RESID 28 (F): CA 57.100 57.100 55.766 1.334 RESID 28 (F): CB 42.500 42.500 44.084 -1.584 RESID 28 (F): H 9.510 9.510 9.225 0.285 RESID 29 (V): N 121.100 121.100 120.249 0.851 RESID 29 (V): HA 4.480 4.480 4.703 -0.223 RESID 29 (V): C 175.200 175.200 174.992 0.208 RESID 29 (V): CA 64.000 64.000 62.126 1.874 RESID 29 (V): CB 31.900 31.900 32.852 -0.952 RESID 29 (V): H 9.110 9.110 8.815 0.295 RESID 30 (V): N 119.800 119.800 118.470 1.330 RESID 30 (V): HA 5.550 5.550 5.547 0.003 RESID 30 (V): C 173.800 173.800 173.996 -0.196 RESID 30 (V): CA 58.000 58.000 58.974 -0.974 RESID 30 (V): CB 36.100 36.100 36.108 -0.008 RESID 30 (V): H 8.890 8.890 9.243 -0.353 RESID 31 (R): N 119.700 119.700 118.913 0.787 RESID 31 (R): HA 5.190 5.190 4.919 0.271 RESID 31 (R): CA 53.500 53.500 54.442 -0.942 RESID 31 (R): CB 34.100 34.100 33.889 0.211 RESID 31 (R): H 8.980 8.980 9.034 -0.054 RESID 32 (N): HA 4.240 4.240 4.725 -0.485 RESID 32 (N): C 176.600 176.600 175.009 1.591 RESID 32 (N): CA 49.700 49.700 52.803 -3.103 RESID 32 (N): CB 36.700 36.700 40.906 -4.206 RESID 33 (N): N 114.800 114.800 118.554 -3.754 RESID 33 (N): HA 4.290 4.290 4.275 0.015 RESID 33 (N): C 175.600 175.600 175.303 0.297 RESID 33 (N): CA 55.500 55.500 55.347 0.153 RESID 33 (N): CB 37.800 37.800 37.784 0.016 RESID 33 (N): H 7.760 7.760 8.915 -1.155 RESID 34 (E): N 116.900 116.900 116.359 0.541 RESID 34 (E): HA 4.310 4.310 4.392 -0.082 RESID 34 (E): C 176.200 176.200 177.341 -1.141 RESID 34 (E): CA 55.900 55.900 56.338 -0.438 RESID 34 (E): CB 29.500 29.500 29.820 -0.320 RESID 34 (E): H 7.340 7.340 7.976 -0.636 RESID 35 (G): N 107.000 107.000 108.814 -1.814 RESID 35 (G): C 173.400 173.400 173.596 -0.196 RESID 35 (G): CA 45.400 45.400 45.430 -0.030 RESID 35 (G): H 7.720 7.720 8.237 -0.517 RESID 36 (Q): N 117.700 117.700 117.300 0.400 RESID 36 (Q): HA 4.280 4.280 4.183 0.097 RESID 36 (Q): CA 54.500 54.500 53.843 0.657 RESID 36 (Q): CB 29.500 29.500 31.963 -2.463 RESID 36 (Q): H 7.570 7.570 7.432 0.138 RESID 37 (Y): C 176.300 176.300 175.056 1.244 RESID 37 (Y): CA 57.500 57.500 57.415 0.085 RESID 37 (Y): CB 42.800 42.800 41.225 1.575 RESID 38 (S): N 114.700 114.700 115.420 -0.720 RESID 38 (S): HA 5.770 5.770 4.921 0.849 RESID 38 (S): C 173.100 173.100 173.114 -0.014 RESID 38 (S): CA 57.300 57.300 57.028 0.272 RESID 38 (S): CB 64.400 64.400 67.074 -2.674 RESID 38 (S): H 9.230 9.230 8.948 0.282 RESID 39 (V): N 114.000 114.000 115.781 -1.781 RESID 39 (V): HA 5.700 5.700 5.260 0.440 RESID 39 (V): C 175.200 175.200 174.677 0.523 RESID 39 (V): CA 59.900 59.900 60.403 -0.503 RESID 39 (V): CB 34.800 34.800 35.943 -1.143 RESID 39 (V): H 8.430 8.430 8.520 -0.090 RESID 40 (W): N 126.600 126.600 125.081 1.519 RESID 40 (W): C 174.000 174.000 173.955 0.045 RESID 40 (W): CA 56.500 56.500 56.051 0.449 RESID 40 (W): CB 35.700 35.700 33.839 1.861 RESID 40 (W): H 9.590 9.590 9.399 0.191 RESID 41 (M): N 127.700 127.700 123.404 4.296 RESID 41 (M): HA 3.470 3.470 3.897 -0.427 RESID 41 (M): C 175.000 175.000 175.656 -0.656 RESID 41 (M): CA 56.900 56.900 55.013 1.887 RESID 41 (M): CB 33.800 33.800 34.404 -0.604 RESID 41 (M): H 7.860 7.860 7.724 0.136 RESID 42 (D): N 123.400 123.400 123.670 -0.270 RESID 42 (D): HA 4.520 4.520 4.563 -0.043 RESID 42 (D): C 176.800 176.800 177.052 -0.252 RESID 42 (D): CA 55.500 55.500 54.974 0.526 RESID 42 (D): CB 41.500 41.500 41.759 -0.259 RESID 42 (D): H 8.290 8.290 8.156 0.134 RESID 43 (G): N 113.300 113.300 108.384 4.916 RESID 43 (G): C 174.000 174.000 174.064 -0.064 RESID 43 (G): CA 45.300 45.300 45.651 -0.351 RESID 43 (G): H 8.350 8.350 8.693 -0.343 RESID 44 (R): N 119.600 119.600 121.260 -1.660 RESID 44 (R): C 176.600 176.600 175.946 0.654 RESID 44 (R): CA 54.800 54.800 54.954 -0.154 RESID 44 (R): CB 31.500 31.500 31.688 -0.188 RESID 44 (R): H 7.560 7.560 7.744 -0.183 RESID 45 (S): N 121.000 121.000 122.272 -1.272 RESID 45 (S): HA 4.310 4.310 4.441 -0.131 RESID 45 (S): C 174.300 174.300 173.913 0.387 RESID 45 (S): CA 59.400 59.400 58.850 0.550 RESID 45 (S): CB 63.200 63.200 63.913 -0.714 RESID 45 (S): H 8.830 8.830 8.771 0.059 RESID 46 (L): N 127.900 127.900 123.933 3.967 RESID 46 (L): HA 3.850 3.850 4.354 -0.504 RESID 46 (L): CA 53.000 53.000 51.967 1.033 RESID 46 (L): CB 42.200 42.200 42.853 -0.653 RESID 46 (L): H 8.610 8.610 8.277 0.333 RESID 47 (P): HA 4.180 4.180 4.485 -0.305 RESID 47 (P): C 175.700 175.700 175.911 -0.211 RESID 47 (P): CA 61.800 61.800 62.127 -0.327 RESID 47 (P): CB 31.100 31.100 32.216 -1.116 RESID 48 (A): N 123.600 123.600 123.149 0.451 RESID 48 (A): HA 4.100 4.100 4.057 0.043 RESID 48 (A): C 178.800 178.800 178.567 0.233 RESID 48 (A): CA 53.500 53.500 53.722 -0.222 RESID 48 (A): CB 18.200 18.200 18.959 -0.759 RESID 48 (A): H 8.260 8.260 8.212 0.048 RESID 49 (G): N 110.200 110.200 111.813 -1.613 RESID 49 (G): C 173.800 173.800 173.999 -0.199 RESID 49 (G): CA 45.100 45.100 44.895 0.205 RESID 49 (G): H 8.720 8.720 8.331 0.389 RESID 50 (W): N 119.900 119.900 122.936 -3.036 RESID 50 (W): HA 4.670 4.670 4.737 -0.067 RESID 50 (W): C 174.900 174.900 175.937 -1.037 RESID 50 (W): CA 56.200 56.200 57.664 -1.464 RESID 50 (W): CB 30.400 30.400 29.989 0.411 RESID 50 (W): H 7.640 7.640 7.955 -0.315 RESID 51 (E): N 118.200 118.200 121.831 -3.631 RESID 51 (E): C 175.400 175.400 175.266 0.134 RESID 51 (E): CA 54.300 54.300 54.495 -0.195 RESID 51 (E): CB 33.600 33.600 32.718 0.882 RESID 51 (E): H 8.650 8.650 8.895 -0.245 RESID 52 (T): N 112.200 112.200 113.001 -0.801 RESID 52 (T): C 174.800 174.800 174.182 0.618 RESID 52 (T): CA 62.000 62.000 59.980 2.020 RESID 52 (T): CB 70.000 70.000 70.444 -0.444 RESID 52 (T): H 8.450 8.450 8.401 0.049 RESID 53 (V): N 122.300 122.300 114.650 7.650 RESID 53 (V): HA 4.270 4.270 4.339 -0.069 RESID 53 (V): C 176.200 176.200 174.656 1.544 RESID 53 (V): CA 61.300 61.300 61.280 0.020 RESID 53 (V): CB 33.000 33.000 35.344 -2.344 RESID 53 (V): H 8.800 8.800 8.778 0.022 RESID 54 (G): N 115.400 115.400 110.212 5.188 RESID 54 (G): C 173.100 173.100 173.166 -0.066 RESID 54 (G): CA 44.900 44.900 44.762 0.138 RESID 54 (G): H 8.830 8.830 8.462 0.368 RESID 55 (E): N 119.000 119.000 119.816 -0.816 RESID 55 (E): HA 4.720 4.720 4.948 -0.228 RESID 55 (E): CB 29.600 29.600 30.507 -0.907 RESID 55 (E): H 8.390 8.390 8.474 -0.084 RESID 56 (P): HA 4.420 4.420 3.968 0.452 RESID 56 (P): C 176.200 176.200 175.598 0.602 RESID 56 (P): CA 62.900 62.900 62.411 0.489 RESID 56 (P): CB 31.500 31.500 30.730 0.770 RESID 57 (A): N 124.300 124.300 128.701 -4.401 RESID 57 (A): HA 4.630 4.630 4.636 -0.006 RESID 57 (A): CA 51.300 51.300 50.613 0.687 RESID 57 (A): CB 22.200 22.200 21.592 0.608 RESID 57 (A): H 9.580 9.580 8.474 1.106 RESID 58 (T): N 108.700 108.700 113.180 -4.480 RESID 58 (T): C 175.700 175.700 176.183 -0.483 RESID 58 (T): CA 62.200 62.200 62.539 -0.339 RESID 58 (T): CB 70.600 70.600 70.077 0.523 RESID 58 (T): H 8.070 8.070 8.184 -0.114 RESID 59 (K): N 123.400 123.400 126.980 -3.580 RESID 59 (K): HA 3.170 3.170 3.488 -0.318 RESID 59 (K): C 178.100 178.100 178.488 -0.388 RESID 59 (K): CA 61.300 61.300 59.659 1.641 RESID 59 (K): CB 31.700 31.700 31.896 -0.196 RESID 59 (K): H 9.420 9.420 9.052 0.368 RESID 60 (Q): N 114.800 114.800 117.123 -2.323 RESID 60 (Q): HA 3.870 3.870 3.926 -0.056 RESID 60 (Q): C 178.600 178.600 179.055 -0.455 RESID 60 (Q): CA 59.200 59.200 58.908 0.292 RESID 60 (Q): CB 28.100 28.100 28.041 0.059 RESID 60 (Q): H 8.610 8.610 7.805 0.805 RESID 61 (Q): HA 4.030 4.030 4.124 -0.094 RESID 61 (Q): C 179.700 179.700 178.306 1.394 RESID 61 (Q): CA 58.900 58.900 58.423 0.477 RESID 61 (Q): CB 28.700 28.700 28.517 0.183 RESID 61 (Q): H 7.690 7.690 7.835 -0.145 RESID 62 (C): N 118.800 118.800 119.979 -1.179 RESID 62 (C): HA 3.890 3.890 4.127 -0.237 RESID 62 (C): C 176.400 176.400 176.785 -0.385 RESID 62 (C): CA 64.800 64.800 63.956 0.844 RESID 62 (C): CB 27.200 27.200 27.693 -0.493 RESID 62 (C): H 8.460 8.460 8.187 0.273 RESID 63 (L): N 119.200 119.200 118.766 0.434 RESID 63 (L): HA 3.890 3.890 4.092 -0.202 RESID 63 (L): CA 58.100 58.100 58.212 -0.112 RESID 63 (L): CB 40.900 40.900 40.497 0.403 RESID 63 (L): H 8.350 8.350 8.297 0.053 RESID 64 (Q): N 119.000 119.000 119.750 -0.750 RESID 64 (Q): HA 4.030 4.030 3.896 0.134 RESID 64 (Q): C 178.400 178.400 178.293 0.107 RESID 64 (Q): CA 58.600 58.600 59.137 -0.537 RESID 64 (Q): CB 28.300 28.300 28.494 -0.194 RESID 64 (Q): H 7.910 7.910 7.766 0.144 RESID 65 (R): N 120.000 120.000 119.876 0.124 RESID 65 (R): HA 4.000 4.000 4.322 -0.322 RESID 65 (R): CA 59.300 59.300 59.114 0.186 RESID 65 (R): CB 29.900 29.900 30.285 -0.385 RESID 65 (R): H 7.940 7.940 8.029 -0.089 RESID 66 (I): HA 3.370 3.370 3.747 -0.377 RESID 66 (I): C 176.700 176.700 177.365 -0.665 RESID 66 (I): CA 65.500 65.500 64.890 0.610 RESID 66 (I): CB 37.900 37.900 37.628 0.272 RESID 67 (E): N 118.400 118.400 120.325 -1.925 RESID 67 (E): HA 3.950 3.950 4.174 -0.224 RESID 67 (E): C 178.600 178.600 179.037 -0.437 RESID 67 (E): CA 59.300 59.300 58.385 0.915 RESID 67 (E): CB 29.300 29.300 29.032 0.268 RESID 67 (E): H 7.600 7.600 8.093 -0.493 RESID 68 (Q): N 116.400 116.400 115.599 0.801 RESID 68 (Q): HA 4.120 4.120 4.285 -0.165 RESID 68 (Q): C 177.400 177.400 176.981 0.419 RESID 68 (Q): CA 57.600 57.600 56.577 1.023 RESID 68 (Q): CB 28.600 28.600 28.452 0.148 RESID 68 (Q): H 7.620 7.620 8.013 -0.393 RESID 69 (L): N 120.000 120.000 119.328 0.672 RESID 69 (L): HA 4.090 4.090 4.290 -0.200 RESID 69 (L): C 176.600 176.600 177.618 -1.018 RESID 69 (L): CA 56.800 56.800 56.518 0.282 RESID 69 (L): CB 41.900 41.900 42.694 -0.794 RESID 69 (L): H 7.900 7.900 7.730 0.170 RESID 70 (W): N 119.200 119.200 119.506 -0.306 RESID 70 (W): C 177.100 177.100 178.517 -1.417 RESID 70 (W): CA 58.000 58.000 60.053 -2.053 RESID 70 (W): CB 29.300 29.300 30.888 -1.588 RESID 70 (W): H 8.120 8.120 8.233 -0.113 RESID 71 (T): N 114.500 114.500 113.254 1.246 RESID 71 (T): HA 4.160 4.160 4.469 -0.309 RESID 71 (T): C 174.700 174.700 175.752 -1.052 RESID 71 (T): CA 63.700 63.700 64.898 -1.198 RESID 71 (T): CB 69.500 69.500 68.568 0.932 RESID 71 (T): H 7.960 7.960 8.067 -0.107 RESID 72 (D): N 120.700 120.700 120.269 0.431 RESID 72 (D): HA 4.560 4.560 4.389 0.171 RESID 72 (D): CA 55.000 55.000 56.165 -1.165 RESID 72 (D): CB 40.800 40.800 40.200 0.600 RESID 72 (D): H 8.140 8.140 7.966 0.174 RESID 74 (V): N 121.700 121.700 125.839 -4.139 RESID 74 (V): HA 4.340 4.340 4.554 -0.214 RESID 74 (V): CA 60.100 60.100 58.413 1.687 RESID 74 (V): CB 32.500 32.500 34.204 -1.704 RESID 74 (V): H 7.950 7.950 8.090 -0.140 RESID 75 (P): HA 4.380 4.380 4.561 -0.181 RESID 75 (P): CA 63.300 63.300 62.439 0.861 RESID 75 (P): CB 32.200 32.200 32.300 -0.100 RESID 76 (A): N 124.200 124.200 121.710 2.490 RESID 76 (A): HA 4.140 4.140 4.066 0.074 RESID 76 (A): C 178.400 178.400 179.746 -1.346 RESID 76 (A): CA 53.800 53.800 54.699 -0.899 RESID 76 (A): CB 18.700 18.700 18.094 0.606 RESID 76 (A): H 8.600 8.600 8.409 0.191 RESID 77 (S): N 112.900 112.900 115.514 -2.614 RESID 77 (S): HA 4.340 4.340 4.216 0.124 RESID 77 (S): C 175.200 175.200 176.436 -1.236 RESID 77 (S): CA 59.200 59.200 60.652 -1.452 RESID 77 (S): CB 63.200 63.200 62.596 0.604 RESID 77 (S): H 8.310 8.310 8.281 0.029 RESID 78 (V): N 121.700 121.700 122.605 -0.905 RESID 78 (V): HA 4.020 4.020 3.813 0.207 RESID 78 (V): C 176.600 176.600 176.899 -0.299 RESID 78 (V): CA 63.400 63.400 65.488 -2.088 RESID 78 (V): CB 32.300 32.300 31.508 0.792 RESID 78 (V): H 7.810 7.810 8.007 -0.197 RESID 79 (R): N 121.900 121.900 117.019 4.881 RESID 79 (R): HA 4.160 4.160 4.226 -0.066 RESID 79 (R): CA 57.300 57.300 57.383 -0.083 RESID 79 (R): CB 30.500 30.500 29.882 0.618 RESID 79 (R): H 8.100 8.100 7.864 0.236 RESID 80 (E): N 119.600 119.600 118.666 0.934 RESID 80 (E): CB 30.000 30.000 28.962 1.038 RESID 80 (E): H 8.260 8.260 7.696 0.564 RESID 81 (H): HA 4.550 4.550 4.619 -0.069 RESID 81 (H): C 175.600 175.600 174.796 0.804 RESID 81 (H): CA 56.200 56.200 56.914 -0.714 RESID 81 (H): CB 30.400 30.400 30.524 -0.124 RESID 82 (L): N 121.500 121.500 120.274 1.226 RESID 82 (L): HA 4.260 4.260 4.570 -0.310 RESID 82 (L): C 177.200 177.200 176.054 1.146 RESID 82 (L): CA 55.600 55.600 54.017 1.583 RESID 82 (L): CB 42.100 42.100 43.357 -1.257 RESID 82 (L): H 8.120 8.120 7.431 0.689 RESID 83 (N): N 118.300 118.300 118.295 0.005 RESID 83 (N): HA 4.640 4.640 4.812 -0.172 RESID 83 (N): CA 53.500 53.500 52.811 0.689 RESID 83 (N): CB 38.600 38.600 38.533 0.067 RESID 83 (N): H 8.400 8.400 8.617 -0.217 RESID 85 (H): C 174.900 174.900 174.439 0.461 RESID 85 (H): CA 56.300 56.300 56.498 -0.198 RESID 85 (H): CB 30.600 30.600 31.930 -1.330 RESID 86 (S): N 116.700 116.700 118.017 -1.317 RESID 86 (S): C 174.100 174.100 173.889 0.211 RESID 86 (S): CA 58.400 58.400 58.081 0.320 RESID 86 (S): CB 64.300 64.300 62.756 1.544 RESID 86 (S): H 8.220 8.220 8.375 -0.155 RESID 87 (G): N 110.400 110.400 109.226 1.174 RESID 87 (G): CA 44.500 44.500 43.714 0.786 RESID 87 (G): H 8.310 8.310 8.071 0.239 RESID 88 (P): HA 4.370 4.370 4.220 0.150 RESID 88 (P): C 177.400 177.400 177.243 0.157 RESID 88 (P): CA 63.200 63.200 63.931 -0.731 RESID 88 (P): CB 32.000 32.000 32.173 -0.173 RESID 89 (G): N 109.300 109.300 105.230 4.070 RESID 89 (G): C 173.800 173.800 172.984 0.816 RESID 89 (G): CA 45.200 45.200 44.946 0.255 RESID 89 (G): H 8.500 8.500 8.033 0.467 RESID 90 (I): N 119.600 119.600 123.565 -3.965 RESID 90 (I): HA 4.080 4.080 4.291 -0.211 RESID 90 (I): C 175.400 175.400 173.691 1.709 RESID 90 (I): CA 61.000 61.000 60.707 0.293 RESID 90 (I): CB 38.900 38.900 38.487 0.413 RESID 90 (I): H 7.910 7.910 7.732 0.178 RESID 91 (D): N 123.400 123.400 125.235 -1.835 RESID 91 (D): HA 4.570 4.570 4.745 -0.175 RESID 91 (D): C 175.700 175.700 174.344 1.356 RESID 91 (D): CA 53.900 53.900 53.188 0.712 RESID 91 (D): CB 41.100 41.100 43.573 -2.473 RESID 91 (D): H 8.350 8.350 8.423 -0.073 RESID 92 (Y): N 120.800 120.800 122.151 -1.351 RESID 92 (Y): HA 4.460 4.460 4.766 -0.306 RESID 92 (Y): C 175.200 175.200 175.781 -0.581 RESID 92 (Y): CA 58.000 58.000 57.165 0.835 RESID 92 (Y): CB 38.600 38.600 39.367 -0.767 RESID 92 (Y): H 8.050 8.050 8.475 -0.425 RESID 93 (A): N 124.700 124.700 125.750 -1.050 RESID 93 (A): HA 4.300 4.300 4.169 0.131 RESID 93 (A): C 177.100 177.100 177.717 -0.617 RESID 93 (A): CA 52.400 52.400 52.239 0.161 RESID 93 (A): CB 19.300 19.300 19.570 -0.270 RESID 93 (A): H 8.170 8.170 8.603 -0.433 RESID 94 (V): N 119.400 119.400 120.376 -0.976 RESID 94 (V): HA 4.050 4.050 3.962 0.088 RESID 94 (V): C 175.100 175.100 175.455 -0.355 RESID 94 (V): CA 62.400 62.400 61.986 0.415 RESID 94 (V): CB 32.300 32.300 29.819 2.482 RESID 94 (V): H 8.000 8.000 8.546 -0.546 N HA C CA CB H RESID 8 (H): ----- ----- 2.519 1.899 -0.651 ----- RESID 9 (M): -4.521 ----- 2.981 0.556 -1.852 0.281 RESID 10 (G): -3.464 ----- 0.965 0.230 ----- 0.183 RESID 11 (T): 3.146 -0.297 1.909 -0.038 0.941 -0.030 RESID 12 (L): 2.157 -0.205 0.638 2.440 -2.046 0.201 RESID 13 (E): 6.083 0.153 1.055 -0.754 1.456 -0.153 RESID 14 (A): 2.247 -0.053 1.214 0.201 -0.110 0.564 RESID 15 (Q): -1.477 -0.079 1.396 0.247 -1.184 0.191 RESID 16 (T): 4.038 -0.128 -0.768 -0.113 -0.668 -1.237 RESID 17 (Q): 0.565 ----- 0.766 1.303 -2.523 0.355 RESID 18 (G): -0.283 ----- ----- 0.494 ----- -0.181 RESID 19 (P): ----- 0.145 1.088 0.447 1.426 ----- RESID 20 (G): -2.774 ----- 0.472 0.027 ----- 0.029 RESID 21 (S): 0.310 -0.161 1.321 0.948 -1.468 0.678 RESID 22 (M): -0.385 -0.056 0.549 0.222 0.002 0.192 RESID 23 (D): -4.749 -0.266 0.760 1.529 -1.176 -0.007 RESID 24 (D): 1.320 0.058 0.469 -0.422 -0.408 -0.160 RESID 25 (E): -1.207 -0.336 -0.591 0.795 -0.356 -0.027 RESID 26 (L): 1.294 0.180 -1.057 0.027 1.261 -0.011 RESID 27 (Y): 2.541 -0.126 -1.864 -0.364 0.986 0.433 RESID 28 (F): -4.416 0.098 3.262 1.334 -1.584 0.285 RESID 29 (V): 0.851 -0.223 0.208 1.874 -0.952 0.295 RESID 30 (V): 1.330 0.003 -0.196 -0.974 -0.008 -0.353 RESID 31 (R): 0.787 0.271 ----- -0.942 0.211 -0.054 RESID 32 (N): ----- -0.485 1.591 -3.103 -4.206 ----- RESID 33 (N): -3.754 0.015 0.297 0.153 0.016 -1.155 RESID 34 (E): 0.541 -0.082 -1.141 -0.438 -0.320 -0.636 RESID 35 (G): -1.814 ----- -0.196 -0.030 ----- -0.517 RESID 36 (Q): 0.400 0.097 ----- 0.657 -2.463 0.138 RESID 37 (Y): ----- ----- 1.244 0.085 1.575 ----- RESID 38 (S): -0.720 0.849 -0.014 0.272 -2.674 0.282 RESID 39 (V): -1.781 0.440 0.523 -0.503 -1.143 -0.090 RESID 40 (W): 1.519 ----- 0.045 0.449 1.861 0.191 RESID 41 (M): 4.296 -0.427 -0.656 1.887 -0.604 0.136 RESID 42 (D): -0.270 -0.043 -0.252 0.526 -0.259 0.134 RESID 43 (G): 4.916 ----- -0.064 -0.351 ----- -0.343 RESID 44 (R): -1.660 ----- 0.654 -0.154 -0.188 -0.183 RESID 45 (S): -1.272 -0.131 0.387 0.550 -0.714 0.059 RESID 46 (L): 3.967 -0.504 ----- 1.033 -0.653 0.333 RESID 47 (P): ----- -0.305 -0.211 -0.327 -1.116 ----- RESID 48 (A): 0.451 0.043 0.233 -0.222 -0.759 0.048 RESID 49 (G): -1.613 ----- -0.199 0.205 ----- 0.389 RESID 50 (W): -3.036 -0.067 -1.037 -1.464 0.411 -0.315 RESID 51 (E): -3.631 ----- 0.134 -0.195 0.882 -0.245 RESID 52 (T): -0.801 ----- 0.618 2.020 -0.444 0.049 RESID 53 (V): 7.650 -0.069 1.544 0.020 -2.344 0.022 RESID 54 (G): 5.188 ----- -0.066 0.138 ----- 0.368 RESID 55 (E): -0.816 -0.228 ----- ----- -0.907 -0.084 RESID 56 (P): ----- 0.452 0.602 0.489 0.770 ----- RESID 57 (A): -4.401 -0.006 ----- 0.687 0.608 1.106 RESID 58 (T): -4.480 ----- -0.483 -0.339 0.523 -0.114 RESID 59 (K): -3.580 -0.318 -0.388 1.641 -0.196 0.368 RESID 60 (Q): -2.323 -0.056 -0.455 0.292 0.059 0.805 RESID 61 (Q): ----- -0.094 1.394 0.477 0.183 -0.145 RESID 62 (C): -1.179 -0.237 -0.385 0.844 -0.493 0.273 RESID 63 (L): 0.434 -0.202 ----- -0.112 0.403 0.053 RESID 64 (Q): -0.750 0.134 0.107 -0.537 -0.194 0.144 RESID 65 (R): 0.124 -0.322 ----- 0.186 -0.385 -0.089 RESID 66 (I): ----- -0.377 -0.665 0.610 0.272 ----- RESID 67 (E): -1.925 -0.224 -0.437 0.915 0.268 -0.493 RESID 68 (Q): 0.801 -0.165 0.419 1.023 0.148 -0.393 RESID 69 (L): 0.672 -0.200 -1.018 0.282 -0.794 0.170 RESID 70 (W): -0.306 ----- -1.417 -2.053 -1.588 -0.113 RESID 71 (T): 1.246 -0.309 -1.052 -1.198 0.932 -0.107 RESID 72 (D): 0.431 0.171 ----- -1.165 0.600 0.174 RESID 74 (V): -4.139 -0.214 ----- 1.687 -1.704 -0.140 RESID 75 (P): ----- -0.181 ----- 0.861 -0.100 ----- RESID 76 (A): 2.490 0.074 -1.346 -0.899 0.606 0.191 RESID 77 (S): -2.614 0.124 -1.236 -1.452 0.604 0.029 RESID 78 (V): -0.905 0.207 -0.299 -2.088 0.792 -0.197 RESID 79 (R): 4.881 -0.066 ----- -0.083 0.618 0.236 RESID 80 (E): 0.934 ----- ----- ----- 1.038 0.564 RESID 81 (H): ----- -0.069 0.804 -0.714 -0.124 ----- RESID 82 (L): 1.226 -0.310 1.146 1.583 -1.257 0.689 RESID 83 (N): 0.005 -0.172 ----- 0.689 0.067 -0.217 RESID 85 (H): ----- ----- 0.461 -0.198 -1.330 ----- RESID 86 (S): -1.317 ----- 0.211 0.320 1.544 -0.155 RESID 87 (G): 1.174 ----- ----- 0.786 ----- 0.239 RESID 88 (P): ----- 0.150 0.157 -0.731 -0.173 ----- RESID 89 (G): 4.070 ----- 0.816 0.255 ----- 0.467 RESID 90 (I): -3.965 -0.211 1.709 0.293 0.413 0.178 RESID 91 (D): -1.835 -0.175 1.356 0.712 -2.473 -0.073 RESID 92 (Y): -1.351 -0.306 -0.581 0.835 -0.767 -0.425 RESID 93 (A): -1.050 0.131 -0.617 0.161 -0.270 -0.433 RESID 94 (V): -0.976 0.088 -0.355 0.415 2.482 -0.546 DATA CS_STAT_INFO N RMS: 2.713 ppm Count: 73 Average Difference: 0.102 +/- 2.730 ppm DATA CS_STAT_INFO HA RMS: 0.259 ppm Count: 82 Average Difference: 0.053 +/- 0.255 ppm DATA CS_STAT_INFO C RMS: 1.046 ppm Count: 70 Average Difference: -0.271 +/- 1.018 ppm DATA CS_STAT_INFO CA RMS: 0.967 ppm Count: 84 Average Difference: -0.191 +/- 0.954 ppm DATA CS_STAT_INFO CB RMS: 1.202 ppm Count: 77 Average Difference: 0.278 +/- 1.177 ppm DATA CS_STAT_INFO HN RMS: 0.381 ppm Count: 74 Average Difference: -0.028 +/- 0.383 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 3.960 3.960 4.659 -0.699 RESID 2 (A): CA 51.700 51.700 51.573 0.127 RESID 2 (A): CB 19.700 19.700 19.818 -0.118 RESID 8 (H): C 175.200 175.200 174.227 0.973 RESID 8 (H): CA 56.600 56.600 56.776 -0.176 RESID 8 (H): CB 30.800 30.800 29.424 1.376 RESID 9 (M): N 121.800 121.800 126.924 -5.124 RESID 9 (M): C 176.400 176.400 175.280 1.120 RESID 9 (M): CA 55.800 55.800 55.535 0.265 RESID 9 (M): CB 32.800 32.800 34.801 -2.002 RESID 9 (M): H 8.470 8.470 8.055 0.415 RESID 10 (G): N 109.800 109.800 108.213 1.587 RESID 10 (G): C 174.100 174.100 175.671 -1.571 RESID 10 (G): CA 45.300 45.300 44.890 0.410 RESID 10 (G): H 8.490 8.490 8.223 0.267 RESID 11 (T): N 113.600 113.600 114.826 -1.226 RESID 11 (T): HA 3.710 3.710 4.115 -0.405 RESID 11 (T): C 174.600 174.600 174.238 0.362 RESID 11 (T): CA 62.400 62.400 64.551 -2.151 RESID 11 (T): CB 70.100 70.100 68.846 1.254 RESID 11 (T): H 8.100 8.100 8.627 -0.527 RESID 12 (L): N 123.900 123.900 119.099 4.801 RESID 12 (L): HA 4.300 4.300 4.783 -0.483 RESID 12 (L): C 177.400 177.400 175.553 1.847 RESID 12 (L): CA 55.600 55.600 52.972 2.628 RESID 12 (L): CB 42.100 42.100 45.466 -3.366 RESID 12 (L): H 8.350 8.350 7.470 0.880 RESID 13 (E): N 121.300 121.300 119.359 1.941 RESID 13 (E): HA 4.190 4.190 4.248 -0.058 RESID 13 (E): C 176.200 176.200 175.032 1.168 RESID 13 (E): CA 56.900 56.900 55.706 1.194 RESID 13 (E): CB 30.000 30.000 30.111 -0.112 RESID 13 (E): H 8.420 8.420 8.308 0.112 RESID 14 (A): N 124.100 124.100 123.068 1.032 RESID 14 (A): HA 4.260 4.260 4.587 -0.327 RESID 14 (A): C 177.700 177.700 176.656 1.044 RESID 14 (A): CA 52.700 52.700 50.896 1.804 RESID 14 (A): CB 19.100 19.100 20.746 -1.646 RESID 14 (A): H 8.260 8.260 8.426 -0.166 RESID 15 (Q): N 119.100 119.100 119.383 -0.283 RESID 15 (Q): HA 4.360 4.360 4.317 0.043 RESID 15 (Q): C 176.200 176.200 175.261 0.939 RESID 15 (Q): CA 55.900 55.900 55.033 0.867 RESID 15 (Q): CB 29.300 29.300 26.931 2.369 RESID 15 (Q): H 8.340 8.340 8.630 -0.290 RESID 16 (T): N 114.600 114.600 115.472 -0.872 RESID 16 (T): HA 4.320 4.320 4.314 0.006 RESID 16 (T): C 174.300 174.300 173.871 0.429 RESID 16 (T): CA 61.900 61.900 61.829 0.071 RESID 16 (T): CB 69.700 69.700 68.879 0.821 RESID 16 (T): H 8.160 8.160 7.965 0.195 RESID 17 (Q): N 122.200 122.200 125.562 -3.362 RESID 17 (Q): C 175.800 175.800 174.471 1.329 RESID 17 (Q): CA 55.900 55.900 54.640 1.260 RESID 17 (Q): CB 29.600 29.600 31.125 -1.525 RESID 17 (Q): H 8.410 8.410 7.904 0.506 RESID 18 (G): N 110.100 110.100 112.209 -2.109 RESID 18 (G): CA 44.600 44.600 43.082 1.518 RESID 18 (G): H 8.340 8.340 8.394 -0.054 RESID 19 (P): HA 4.430 4.430 4.466 -0.036 RESID 19 (P): C 177.500 177.500 176.440 1.060 RESID 19 (P): CA 63.500 63.500 62.833 0.667 RESID 19 (P): CB 32.100 32.100 32.945 -0.845 RESID 20 (G): N 109.600 109.600 108.698 0.902 RESID 20 (G): C 174.000 174.000 172.472 1.528 RESID 20 (G): CA 45.200 45.200 45.163 0.037 RESID 20 (G): H 8.620 8.620 8.419 0.201 RESID 21 (S): N 115.300 115.300 114.978 0.322 RESID 21 (S): HA 4.460 4.460 4.842 -0.382 RESID 21 (S): C 174.700 174.700 173.552 1.148 RESID 21 (S): CA 58.400 58.400 57.285 1.115 RESID 21 (S): CB 64.000 64.000 65.364 -1.364 RESID 21 (S): H 8.240 8.240 8.622 -0.382 RESID 22 (M): N 122.000 122.000 119.192 2.808 RESID 22 (M): HA 4.530 4.530 4.781 -0.251 RESID 22 (M): C 176.000 176.000 175.154 0.846 RESID 22 (M): CA 55.700 55.700 54.550 1.150 RESID 22 (M): CB 32.600 32.600 33.308 -0.708 RESID 22 (M): H 8.570 8.570 8.348 0.222 RESID 23 (D): N 120.600 120.600 124.269 -3.669 RESID 23 (D): HA 4.630 4.630 4.711 -0.081 RESID 23 (D): C 175.700 175.700 175.788 -0.088 RESID 23 (D): CA 54.800 54.800 53.455 1.345 RESID 23 (D): CB 41.000 41.000 42.360 -1.360 RESID 23 (D): H 8.330 8.330 8.333 -0.003 RESID 24 (D): N 119.800 119.800 118.633 1.167 RESID 24 (D): HA 4.660 4.660 4.499 0.161 RESID 24 (D): C 175.800 175.800 176.326 -0.526 RESID 24 (D): CA 54.100 54.100 55.273 -1.173 RESID 24 (D): CB 41.300 41.300 41.466 -0.166 RESID 24 (D): H 8.250 8.250 8.567 -0.317 RESID 25 (E): N 120.600 120.600 118.225 2.375 RESID 25 (E): HA 4.220 4.220 4.266 -0.046 RESID 25 (E): C 175.200 175.200 175.078 0.122 RESID 25 (E): CA 56.400 56.400 56.249 0.151 RESID 25 (E): CB 30.500 30.500 29.889 0.611 RESID 25 (E): H 8.190 8.190 8.233 -0.043 RESID 26 (L): N 121.500 121.500 123.755 -2.255 RESID 26 (L): HA 4.540 4.540 4.611 -0.071 RESID 26 (L): C 175.200 175.200 175.723 -0.523 RESID 26 (L): CA 54.000 54.000 53.646 0.354 RESID 26 (L): CB 43.700 43.700 42.794 0.906 RESID 26 (L): H 8.270 8.270 8.448 -0.178 RESID 27 (Y): N 119.400 119.400 120.529 -1.129 RESID 27 (Y): HA 4.970 4.970 5.036 -0.066 RESID 27 (Y): C 173.100 173.100 174.693 -1.593 RESID 27 (Y): CA 56.700 56.700 57.023 -0.323 RESID 27 (Y): CB 43.900 43.900 42.875 1.025 RESID 27 (Y): H 9.250 9.250 8.983 0.267 RESID 28 (F): N 114.700 114.700 118.883 -4.183 RESID 28 (F): HA 5.070 5.070 4.833 0.237 RESID 28 (F): C 178.100 178.100 174.492 3.608 RESID 28 (F): CA 57.100 57.100 56.398 0.702 RESID 28 (F): CB 42.500 42.500 43.520 -1.020 RESID 28 (F): H 9.510 9.510 9.280 0.230 RESID 29 (V): N 121.100 121.100 120.259 0.841 RESID 29 (V): HA 4.480 4.480 4.700 -0.220 RESID 29 (V): C 175.200 175.200 175.249 -0.049 RESID 29 (V): CA 64.000 64.000 61.728 2.272 RESID 29 (V): CB 31.900 31.900 32.271 -0.371 RESID 29 (V): H 9.110 9.110 8.795 0.315 RESID 30 (V): N 119.800 119.800 117.819 1.981 RESID 30 (V): HA 5.550 5.550 5.455 0.095 RESID 30 (V): C 173.800 173.800 173.913 -0.113 RESID 30 (V): CA 58.000 58.000 59.229 -1.229 RESID 30 (V): CB 36.100 36.100 36.211 -0.111 RESID 30 (V): H 8.890 8.890 9.244 -0.354 RESID 31 (R): N 119.700 119.700 117.688 2.012 RESID 31 (R): HA 5.190 5.190 4.903 0.287 RESID 31 (R): CA 53.500 53.500 55.026 -1.526 RESID 31 (R): CB 34.100 34.100 33.442 0.658 RESID 31 (R): H 8.980 8.980 9.044 -0.064 RESID 32 (N): HA 4.240 4.240 4.645 -0.405 RESID 32 (N): C 176.600 176.600 174.217 2.383 RESID 32 (N): CA 49.700 49.700 53.059 -3.359 RESID 32 (N): CB 36.700 36.700 40.366 -3.666 RESID 33 (N): N 114.800 114.800 118.295 -3.495 RESID 33 (N): HA 4.290 4.290 4.118 0.172 RESID 33 (N): C 175.600 175.600 175.130 0.470 RESID 33 (N): CA 55.500 55.500 55.210 0.290 RESID 33 (N): CB 37.800 37.800 37.753 0.047 RESID 33 (N): H 7.760 7.760 8.849 -1.089 RESID 34 (E): N 116.900 116.900 117.022 -0.122 RESID 34 (E): HA 4.310 4.310 4.319 -0.009 RESID 34 (E): C 176.200 176.200 177.218 -1.018 RESID 34 (E): CA 55.900 55.900 56.276 -0.376 RESID 34 (E): CB 29.500 29.500 29.731 -0.231 RESID 34 (E): H 7.340 7.340 8.103 -0.763 RESID 35 (G): N 107.000 107.000 108.840 -1.840 RESID 35 (G): C 173.400 173.400 173.591 -0.191 RESID 35 (G): CA 45.400 45.400 46.122 -0.722 RESID 35 (G): H 7.720 7.720 8.213 -0.493 RESID 36 (Q): N 117.700 117.700 117.238 0.462 RESID 36 (Q): HA 4.280 4.280 4.185 0.095 RESID 36 (Q): CA 54.500 54.500 53.610 0.890 RESID 36 (Q): CB 29.500 29.500 30.977 -1.477 RESID 36 (Q): H 7.570 7.570 7.445 0.125 RESID 37 (Y): C 176.300 176.300 175.893 0.407 RESID 37 (Y): CA 57.500 57.500 57.558 -0.058 RESID 37 (Y): CB 42.800 42.800 40.482 2.318 RESID 38 (S): N 114.700 114.700 118.303 -3.603 RESID 38 (S): HA 5.770 5.770 5.047 0.723 RESID 38 (S): C 173.100 173.100 172.880 0.220 RESID 38 (S): CA 57.300 57.300 57.701 -0.401 RESID 38 (S): CB 64.400 64.400 65.912 -1.512 RESID 38 (S): H 9.230 9.230 9.112 0.118 RESID 39 (V): N 114.000 114.000 116.049 -2.049 RESID 39 (V): HA 5.700 5.700 5.190 0.510 RESID 39 (V): C 175.200 175.200 174.489 0.711 RESID 39 (V): CA 59.900 59.900 60.692 -0.792 RESID 39 (V): CB 34.800 34.800 36.041 -1.241 RESID 39 (V): H 8.430 8.430 8.610 -0.180 RESID 40 (W): N 126.600 126.600 125.979 0.621 RESID 40 (W): C 174.000 174.000 173.785 0.215 RESID 40 (W): CA 56.500 56.500 56.756 -0.256 RESID 40 (W): CB 35.700 35.700 33.133 2.567 RESID 40 (W): H 9.590 9.590 9.276 0.314 RESID 41 (M): N 127.700 127.700 123.843 3.857 RESID 41 (M): HA 3.470 3.470 3.628 -0.158 RESID 41 (M): C 175.000 175.000 174.669 0.331 RESID 41 (M): CA 56.900 56.900 55.259 1.641 RESID 41 (M): CB 33.800 33.800 33.800 -0.000 RESID 41 (M): H 7.860 7.860 7.673 0.187 RESID 42 (D): N 123.400 123.400 126.689 -3.289 RESID 42 (D): HA 4.520 4.520 4.700 -0.180 RESID 42 (D): C 176.800 176.800 177.053 -0.253 RESID 42 (D): CA 55.500 55.500 55.742 -0.242 RESID 42 (D): CB 41.500 41.500 41.806 -0.305 RESID 42 (D): H 8.290 8.290 8.158 0.132 RESID 43 (G): N 113.300 113.300 112.277 1.023 RESID 43 (G): C 174.000 174.000 173.896 0.104 RESID 43 (G): CA 45.300 45.300 45.102 0.198 RESID 43 (G): H 8.350 8.350 8.594 -0.244 RESID 44 (R): N 119.600 119.600 122.142 -2.542 RESID 44 (R): C 176.600 176.600 176.350 0.250 RESID 44 (R): CA 54.800 54.800 55.117 -0.317 RESID 44 (R): CB 31.500 31.500 31.610 -0.110 RESID 44 (R): H 7.560 7.560 7.687 -0.127 RESID 45 (S): N 121.000 121.000 121.495 -0.495 RESID 45 (S): HA 4.310 4.310 4.432 -0.122 RESID 45 (S): C 174.300 174.300 173.418 0.882 RESID 45 (S): CA 59.400 59.400 58.645 0.755 RESID 45 (S): CB 63.200 63.200 63.901 -0.701 RESID 45 (S): H 8.830 8.830 8.757 0.073 RESID 46 (L): N 127.900 127.900 123.734 4.166 RESID 46 (L): HA 3.850 3.850 4.145 -0.295 RESID 46 (L): CA 53.000 53.000 51.762 1.238 RESID 46 (L): CB 42.200 42.200 43.916 -1.716 RESID 46 (L): H 8.610 8.610 8.229 0.381 RESID 47 (P): HA 4.180 4.180 4.311 -0.131 RESID 47 (P): C 175.700 175.700 176.135 -0.435 RESID 47 (P): CA 61.800 61.800 62.639 -0.840 RESID 47 (P): CB 31.100 31.100 32.072 -0.972 RESID 48 (A): N 123.600 123.600 125.547 -1.947 RESID 48 (A): HA 4.100 4.100 4.205 -0.105 RESID 48 (A): C 178.800 178.800 178.452 0.348 RESID 48 (A): CA 53.500 53.500 53.902 -0.402 RESID 48 (A): CB 18.200 18.200 19.145 -0.945 RESID 48 (A): H 8.260 8.260 8.196 0.064 RESID 49 (G): N 110.200 110.200 111.292 -1.092 RESID 49 (G): C 173.800 173.800 174.587 -0.787 RESID 49 (G): CA 45.100 45.100 44.453 0.647 RESID 49 (G): H 8.720 8.720 8.449 0.271 RESID 50 (W): N 119.900 119.900 122.948 -3.048 RESID 50 (W): HA 4.670 4.670 4.610 0.060 RESID 50 (W): C 174.900 174.900 176.490 -1.590 RESID 50 (W): CA 56.200 56.200 57.838 -1.638 RESID 50 (W): CB 30.400 30.400 30.109 0.291 RESID 50 (W): H 7.640 7.640 8.010 -0.370 RESID 51 (E): N 118.200 118.200 122.517 -4.317 RESID 51 (E): C 175.400 175.400 175.705 -0.305 RESID 51 (E): CA 54.300 54.300 54.614 -0.314 RESID 51 (E): CB 33.600 33.600 33.183 0.417 RESID 51 (E): H 8.650 8.650 8.985 -0.335 RESID 52 (T): N 112.200 112.200 113.374 -1.174 RESID 52 (T): C 174.800 174.800 174.156 0.644 RESID 52 (T): CA 62.000 62.000 60.215 1.785 RESID 52 (T): CB 70.000 70.000 70.000 -0.000 RESID 52 (T): H 8.450 8.450 8.305 0.145 RESID 53 (V): N 122.300 122.300 115.267 7.033 RESID 53 (V): HA 4.270 4.270 4.420 -0.150 RESID 53 (V): C 176.200 176.200 174.177 2.023 RESID 53 (V): CA 61.300 61.300 60.519 0.781 RESID 53 (V): CB 33.000 33.000 34.612 -1.612 RESID 53 (V): H 8.800 8.800 8.650 0.150 RESID 54 (G): N 115.400 115.400 109.105 6.295 RESID 54 (G): C 173.100 173.100 172.807 0.293 RESID 54 (G): CA 44.900 44.900 45.250 -0.350 RESID 54 (G): H 8.830 8.830 8.341 0.489 RESID 55 (E): N 119.000 119.000 121.498 -2.498 RESID 55 (E): HA 4.720 4.720 4.890 -0.170 RESID 55 (E): CB 29.600 29.600 31.963 -2.363 RESID 55 (E): H 8.390 8.390 8.697 -0.306 RESID 56 (P): HA 4.420 4.420 4.081 0.339 RESID 56 (P): C 176.200 176.200 175.564 0.636 RESID 56 (P): CA 62.900 62.900 62.434 0.466 RESID 56 (P): CB 31.500 31.500 31.056 0.444 RESID 57 (A): N 124.300 124.300 126.834 -2.534 RESID 57 (A): HA 4.630 4.630 4.565 0.065 RESID 57 (A): CA 51.300 51.300 51.133 0.167 RESID 57 (A): CB 22.200 22.200 21.421 0.779 RESID 57 (A): H 9.580 9.580 8.610 0.970 RESID 58 (T): N 108.700 108.700 114.805 -6.105 RESID 58 (T): C 175.700 175.700 176.193 -0.493 RESID 58 (T): CA 62.200 62.200 61.773 0.427 RESID 58 (T): CB 70.600 70.600 69.499 1.101 RESID 58 (T): H 8.070 8.070 8.396 -0.326 RESID 59 (K): N 123.400 123.400 125.879 -2.479 RESID 59 (K): HA 3.170 3.170 3.496 -0.326 RESID 59 (K): C 178.100 178.100 178.265 -0.165 RESID 59 (K): CA 61.300 61.300 59.827 1.473 RESID 59 (K): CB 31.700 31.700 31.776 -0.076 RESID 59 (K): H 9.420 9.420 8.614 0.806 RESID 60 (Q): N 114.800 114.800 117.893 -3.093 RESID 60 (Q): HA 3.870 3.870 3.925 -0.055 RESID 60 (Q): C 178.600 178.600 178.554 0.046 RESID 60 (Q): CA 59.200 59.200 59.075 0.125 RESID 60 (Q): CB 28.100 28.100 28.341 -0.241 RESID 60 (Q): H 8.610 8.610 7.706 0.904 RESID 61 (Q): HA 4.030 4.030 4.116 -0.086 RESID 61 (Q): C 179.700 179.700 178.357 1.343 RESID 61 (Q): CA 58.900 58.900 58.008 0.892 RESID 61 (Q): CB 28.700 28.700 28.262 0.438 RESID 61 (Q): H 7.690 7.690 7.776 -0.086 RESID 62 (C): N 118.800 118.800 120.300 -1.500 RESID 62 (C): HA 3.890 3.890 4.098 -0.208 RESID 62 (C): C 176.400 176.400 176.823 -0.423 RESID 62 (C): CA 64.800 64.800 63.729 1.071 RESID 62 (C): CB 27.200 27.200 27.848 -0.648 RESID 62 (C): H 8.460 8.460 8.232 0.228 RESID 63 (L): N 119.200 119.200 118.954 0.246 RESID 63 (L): HA 3.890 3.890 4.059 -0.169 RESID 63 (L): CA 58.100 58.100 58.079 0.021 RESID 63 (L): CB 40.900 40.900 40.440 0.460 RESID 63 (L): H 8.350 8.350 8.314 0.036 RESID 64 (Q): N 119.000 119.000 120.486 -1.486 RESID 64 (Q): HA 4.030 4.030 4.150 -0.120 RESID 64 (Q): C 178.400 178.400 178.241 0.159 RESID 64 (Q): CA 58.600 58.600 58.929 -0.329 RESID 64 (Q): CB 28.300 28.300 28.503 -0.203 RESID 64 (Q): H 7.910 7.910 7.881 0.029 RESID 65 (R): N 120.000 120.000 119.936 0.064 RESID 65 (R): HA 4.000 4.000 4.230 -0.230 RESID 65 (R): CA 59.300 59.300 59.320 -0.020 RESID 65 (R): CB 29.900 29.900 30.226 -0.326 RESID 65 (R): H 7.940 7.940 7.956 -0.016 RESID 66 (I): HA 3.370 3.370 3.813 -0.443 RESID 66 (I): C 176.700 176.700 177.473 -0.773 RESID 66 (I): CA 65.500 65.500 64.768 0.732 RESID 66 (I): CB 37.900 37.900 37.574 0.326 RESID 67 (E): N 118.400 118.400 121.074 -2.674 RESID 67 (E): HA 3.950 3.950 4.127 -0.177 RESID 67 (E): C 178.600 178.600 178.988 -0.388 RESID 67 (E): CA 59.300 59.300 58.686 0.614 RESID 67 (E): CB 29.300 29.300 29.238 0.062 RESID 67 (E): H 7.600 7.600 8.267 -0.667 RESID 68 (Q): N 116.400 116.400 115.658 0.742 RESID 68 (Q): HA 4.120 4.120 4.154 -0.034 RESID 68 (Q): C 177.400 177.400 177.032 0.368 RESID 68 (Q): CA 57.600 57.600 56.584 1.016 RESID 68 (Q): CB 28.600 28.600 28.590 0.010 RESID 68 (Q): H 7.620 7.620 7.974 -0.354 RESID 69 (L): N 120.000 120.000 119.006 0.994 RESID 69 (L): HA 4.090 4.090 4.624 -0.534 RESID 69 (L): C 176.600 176.600 178.008 -1.408 RESID 69 (L): CA 56.800 56.800 56.361 0.439 RESID 69 (L): CB 41.900 41.900 42.880 -0.980 RESID 69 (L): H 7.900 7.900 7.590 0.310 RESID 70 (W): N 119.200 119.200 120.849 -1.649 RESID 70 (W): C 177.100 177.100 178.511 -1.411 RESID 70 (W): CA 58.000 58.000 60.443 -2.443 RESID 70 (W): CB 29.300 29.300 30.848 -1.548 RESID 70 (W): H 8.120 8.120 8.087 0.033 RESID 71 (T): N 114.500 114.500 115.508 -1.008 RESID 71 (T): HA 4.160 4.160 4.123 0.037 RESID 71 (T): C 174.700 174.700 175.595 -0.895 RESID 71 (T): CA 63.700 63.700 64.740 -1.040 RESID 71 (T): CB 69.500 69.500 68.198 1.302 RESID 71 (T): H 7.960 7.960 7.758 0.202 RESID 72 (D): N 120.700 120.700 121.910 -1.210 RESID 72 (D): HA 4.560 4.560 4.330 0.230 RESID 72 (D): CA 55.000 55.000 55.891 -0.891 RESID 72 (D): CB 40.800 40.800 39.710 1.090 RESID 72 (D): H 8.140 8.140 8.151 -0.011 RESID 74 (V): N 121.700 121.700 126.599 -4.899 RESID 74 (V): HA 4.340 4.340 4.501 -0.161 RESID 74 (V): CA 60.100 60.100 58.720 1.380 RESID 74 (V): CB 32.500 32.500 34.250 -1.750 RESID 74 (V): H 7.950 7.950 8.097 -0.147 RESID 75 (P): HA 4.380 4.380 4.512 -0.132 RESID 75 (P): CA 63.300 63.300 62.448 0.852 RESID 75 (P): CB 32.200 32.200 32.435 -0.235 RESID 76 (A): N 124.200 124.200 121.544 2.656 RESID 76 (A): HA 4.140 4.140 4.055 0.085 RESID 76 (A): C 178.400 178.400 179.636 -1.236 RESID 76 (A): CA 53.800 53.800 54.706 -0.906 RESID 76 (A): CB 18.700 18.700 18.287 0.413 RESID 76 (A): H 8.600 8.600 8.446 0.154 RESID 77 (S): N 112.900 112.900 113.999 -1.099 RESID 77 (S): HA 4.340 4.340 4.033 0.307 RESID 77 (S): C 175.200 175.200 176.277 -1.077 RESID 77 (S): CA 59.200 59.200 60.640 -1.440 RESID 77 (S): CB 63.200 63.200 62.457 0.743 RESID 77 (S): H 8.310 8.310 8.245 0.065 RESID 78 (V): N 121.700 121.700 122.898 -1.198 RESID 78 (V): HA 4.020 4.020 3.722 0.298 RESID 78 (V): C 176.600 176.600 177.023 -0.423 RESID 78 (V): CA 63.400 63.400 65.661 -2.261 RESID 78 (V): CB 32.300 32.300 31.835 0.465 RESID 78 (V): H 7.810 7.810 8.126 -0.316 RESID 79 (R): N 121.900 121.900 117.480 4.420 RESID 79 (R): HA 4.160 4.160 4.096 0.064 RESID 79 (R): CA 57.300 57.300 57.936 -0.636 RESID 79 (R): CB 30.500 30.500 29.666 0.834 RESID 79 (R): H 8.100 8.100 7.825 0.275 RESID 80 (E): N 119.600 119.600 117.685 1.915 RESID 80 (E): CB 30.000 30.000 29.760 0.240 RESID 80 (E): H 8.260 8.260 7.410 0.850 RESID 81 (H): HA 4.550 4.550 4.595 -0.045 RESID 81 (H): C 175.600 175.600 176.948 -1.348 RESID 81 (H): CA 56.200 56.200 58.223 -2.023 RESID 81 (H): CB 30.400 30.400 30.161 0.239 RESID 82 (L): N 121.500 121.500 120.291 1.209 RESID 82 (L): HA 4.260 4.260 4.416 -0.156 RESID 82 (L): C 177.200 177.200 176.123 1.077 RESID 82 (L): CA 55.600 55.600 54.423 1.177 RESID 82 (L): CB 42.100 42.100 40.169 1.931 RESID 82 (L): H 8.120 8.120 7.702 0.418 RESID 83 (N): N 118.300 118.300 118.577 -0.277 RESID 83 (N): HA 4.640 4.640 4.704 -0.063 RESID 83 (N): CA 53.500 53.500 53.783 -0.283 RESID 83 (N): CB 38.600 38.600 40.140 -1.540 RESID 83 (N): H 8.400 8.400 7.876 0.524 RESID 85 (H): C 174.900 174.900 174.236 0.664 RESID 85 (H): CA 56.300 56.300 55.217 1.083 RESID 85 (H): CB 30.600 30.600 31.527 -0.927 RESID 86 (S): N 116.700 116.700 117.652 -0.952 RESID 86 (S): C 174.100 174.100 174.999 -0.899 RESID 86 (S): CA 58.400 58.400 59.620 -1.220 RESID 86 (S): CB 64.300 64.300 63.228 1.072 RESID 86 (S): H 8.220 8.220 8.056 0.164 RESID 87 (G): N 110.400 110.400 115.623 -5.223 RESID 87 (G): CA 44.500 44.500 45.128 -0.628 RESID 87 (G): H 8.310 8.310 8.481 -0.171 RESID 88 (P): HA 4.370 4.370 4.362 0.008 RESID 88 (P): C 177.400 177.400 177.161 0.239 RESID 88 (P): CA 63.200 63.200 62.600 0.600 RESID 88 (P): CB 32.000 32.000 32.534 -0.534 RESID 89 (G): N 109.300 109.300 107.231 2.069 RESID 89 (G): C 173.800 173.800 174.602 -0.802 RESID 89 (G): CA 45.200 45.200 45.453 -0.253 RESID 89 (G): H 8.500 8.500 8.673 -0.173 RESID 90 (I): N 119.600 119.600 118.614 0.986 RESID 90 (I): HA 4.080 4.080 4.421 -0.341 RESID 90 (I): C 175.400 175.400 174.900 0.500 RESID 90 (I): CA 61.000 61.000 61.230 -0.230 RESID 90 (I): CB 38.900 38.900 37.442 1.458 RESID 90 (I): H 7.910 7.910 7.489 0.421 RESID 91 (D): N 123.400 123.400 121.042 2.358 RESID 91 (D): HA 4.570 4.570 4.678 -0.108 RESID 91 (D): C 175.700 175.700 174.705 0.995 RESID 91 (D): CA 53.900 53.900 52.954 0.946 RESID 91 (D): CB 41.100 41.100 41.704 -0.604 RESID 91 (D): H 8.350 8.350 7.739 0.611 RESID 92 (Y): N 120.800 120.800 115.641 5.159 RESID 92 (Y): HA 4.460 4.460 4.844 -0.384 RESID 92 (Y): C 175.200 175.200 174.270 0.930 RESID 92 (Y): CA 58.000 58.000 57.343 0.657 RESID 92 (Y): CB 38.600 38.600 39.359 -0.759 RESID 92 (Y): H 8.050 8.050 8.190 -0.140 RESID 93 (A): N 124.700 124.700 127.081 -2.381 RESID 93 (A): HA 4.300 4.300 4.487 -0.187 RESID 93 (A): C 177.100 177.100 175.382 1.718 RESID 93 (A): CA 52.400 52.400 51.451 0.949 RESID 93 (A): CB 19.300 19.300 20.272 -0.972 RESID 93 (A): H 8.170 8.170 8.176 -0.006 RESID 94 (V): N 119.400 119.400 120.149 -0.749 RESID 94 (V): HA 4.050 4.050 4.122 -0.072 RESID 94 (V): C 175.100 175.100 176.241 -1.141 RESID 94 (V): CA 62.400 62.400 62.200 0.200 RESID 94 (V): CB 32.300 32.300 33.135 -0.835 RESID 94 (V): H 8.000 8.000 8.396 -0.396 N HA C CA CB H RESID 8 (H): ----- ----- 0.973 -0.176 1.376 ----- RESID 9 (M): -5.124 ----- 1.120 0.265 -2.002 0.415 RESID 10 (G): 1.587 ----- -1.571 0.410 ----- 0.267 RESID 11 (T): -1.226 -0.405 0.362 -2.151 1.254 -0.527 RESID 12 (L): 4.801 -0.483 1.847 2.628 -3.366 0.880 RESID 13 (E): 1.941 -0.058 1.168 1.194 -0.112 0.112 RESID 14 (A): 1.032 -0.327 1.044 1.804 -1.646 -0.166 RESID 15 (Q): -0.283 0.043 0.939 0.867 2.369 -0.290 RESID 16 (T): -0.872 0.006 0.429 0.071 0.821 0.195 RESID 17 (Q): -3.362 ----- 1.329 1.260 -1.525 0.506 RESID 18 (G): -2.109 ----- ----- 1.518 ----- -0.054 RESID 19 (P): ----- -0.036 1.060 0.667 -0.845 ----- RESID 20 (G): 0.902 ----- 1.528 0.037 ----- 0.201 RESID 21 (S): 0.322 -0.382 1.148 1.115 -1.364 -0.382 RESID 22 (M): 2.808 -0.251 0.846 1.150 -0.708 0.222 RESID 23 (D): -3.669 -0.081 -0.088 1.345 -1.360 -0.003 RESID 24 (D): 1.167 0.161 -0.526 -1.173 -0.166 -0.317 RESID 25 (E): 2.375 -0.046 0.122 0.151 0.611 -0.043 RESID 26 (L): -2.255 -0.071 -0.523 0.354 0.906 -0.178 RESID 27 (Y): -1.129 -0.066 -1.593 -0.323 1.025 0.267 RESID 28 (F): -4.183 0.237 3.608 0.702 -1.020 0.230 RESID 29 (V): 0.841 -0.220 -0.049 2.272 -0.371 0.315 RESID 30 (V): 1.981 0.095 -0.113 -1.229 -0.111 -0.354 RESID 31 (R): 2.012 0.287 ----- -1.526 0.658 -0.064 RESID 32 (N): ----- -0.405 2.383 -3.359 -3.666 ----- RESID 33 (N): -3.495 0.172 0.470 0.290 0.047 -1.089 RESID 34 (E): -0.122 -0.009 -1.018 -0.376 -0.231 -0.763 RESID 35 (G): -1.840 ----- -0.191 -0.722 ----- -0.493 RESID 36 (Q): 0.462 0.095 ----- 0.890 -1.477 0.125 RESID 37 (Y): ----- ----- 0.407 -0.058 2.318 ----- RESID 38 (S): -3.603 0.723 0.220 -0.401 -1.512 0.118 RESID 39 (V): -2.049 0.510 0.711 -0.792 -1.241 -0.180 RESID 40 (W): 0.621 ----- 0.215 -0.256 2.567 0.314 RESID 41 (M): 3.857 -0.158 0.331 1.641 -0.000 0.187 RESID 42 (D): -3.289 -0.180 -0.253 -0.242 -0.305 0.132 RESID 43 (G): 1.023 ----- 0.104 0.198 ----- -0.244 RESID 44 (R): -2.542 ----- 0.250 -0.317 -0.110 -0.127 RESID 45 (S): -0.495 -0.122 0.882 0.755 -0.701 0.073 RESID 46 (L): 4.166 -0.295 ----- 1.238 -1.716 0.381 RESID 47 (P): ----- -0.131 -0.435 -0.840 -0.972 ----- RESID 48 (A): -1.947 -0.105 0.348 -0.402 -0.945 0.064 RESID 49 (G): -1.092 ----- -0.787 0.647 ----- 0.271 RESID 50 (W): -3.048 0.060 -1.590 -1.638 0.291 -0.370 RESID 51 (E): -4.317 ----- -0.305 -0.314 0.417 -0.335 RESID 52 (T): -1.174 ----- 0.644 1.785 -0.000 0.145 RESID 53 (V): 7.033 -0.150 2.023 0.781 -1.612 0.150 RESID 54 (G): 6.295 ----- 0.293 -0.350 ----- 0.489 RESID 55 (E): -2.498 -0.170 ----- ----- -2.363 -0.306 RESID 56 (P): ----- 0.339 0.636 0.466 0.444 ----- RESID 57 (A): -2.534 0.065 ----- 0.167 0.779 0.970 RESID 58 (T): -6.105 ----- -0.493 0.427 1.101 -0.326 RESID 59 (K): -2.479 -0.326 -0.165 1.473 -0.076 0.806 RESID 60 (Q): -3.093 -0.055 0.046 0.125 -0.241 0.904 RESID 61 (Q): ----- -0.086 1.343 0.892 0.438 -0.086 RESID 62 (C): -1.500 -0.208 -0.423 1.071 -0.648 0.228 RESID 63 (L): 0.246 -0.169 ----- 0.021 0.460 0.036 RESID 64 (Q): -1.486 -0.120 0.159 -0.329 -0.203 0.029 RESID 65 (R): 0.064 -0.230 ----- -0.020 -0.326 -0.016 RESID 66 (I): ----- -0.443 -0.773 0.732 0.326 ----- RESID 67 (E): -2.674 -0.177 -0.388 0.614 0.062 -0.667 RESID 68 (Q): 0.742 -0.034 0.368 1.016 0.010 -0.354 RESID 69 (L): 0.994 -0.534 -1.408 0.439 -0.980 0.310 RESID 70 (W): -1.649 ----- -1.411 -2.443 -1.548 0.033 RESID 71 (T): -1.008 0.037 -0.895 -1.040 1.302 0.202 RESID 72 (D): -1.210 0.230 ----- -0.891 1.090 -0.011 RESID 74 (V): -4.899 -0.161 ----- 1.380 -1.750 -0.147 RESID 75 (P): ----- -0.132 ----- 0.852 -0.235 ----- RESID 76 (A): 2.656 0.085 -1.236 -0.906 0.413 0.154 RESID 77 (S): -1.099 0.307 -1.077 -1.440 0.743 0.065 RESID 78 (V): -1.198 0.298 -0.423 -2.261 0.465 -0.316 RESID 79 (R): 4.420 0.064 ----- -0.636 0.834 0.275 RESID 80 (E): 1.915 ----- ----- ----- 0.240 0.850 RESID 81 (H): ----- -0.045 -1.348 -2.023 0.239 ----- RESID 82 (L): 1.209 -0.156 1.077 1.177 1.931 0.418 RESID 83 (N): -0.277 -0.063 ----- -0.283 -1.540 0.524 RESID 85 (H): ----- ----- 0.664 1.083 -0.927 ----- RESID 86 (S): -0.952 ----- -0.899 -1.220 1.072 0.164 RESID 87 (G): -5.223 ----- ----- -0.628 ----- -0.171 RESID 88 (P): ----- 0.008 0.239 0.600 -0.534 ----- RESID 89 (G): 2.069 ----- -0.802 -0.253 ----- -0.173 RESID 90 (I): 0.986 -0.341 0.500 -0.230 1.458 0.421 RESID 91 (D): 2.358 -0.108 0.995 0.946 -0.604 0.611 RESID 92 (Y): 5.159 -0.384 0.930 0.657 -0.759 -0.140 RESID 93 (A): -2.381 -0.187 1.718 0.949 -0.972 -0.006 RESID 94 (V): -0.749 -0.072 -1.141 0.200 -0.835 -0.396 DATA CS_STAT_INFO N RMS: 2.766 ppm Count: 73 Average Difference: 0.386 +/- 2.758 ppm DATA CS_STAT_INFO HA RMS: 0.277 ppm Count: 82 Average Difference: 0.040 +/- 0.276 ppm DATA CS_STAT_INFO C RMS: 1.032 ppm Count: 70 Average Difference: -0.194 +/- 1.021 ppm DATA CS_STAT_INFO CA RMS: 1.095 ppm Count: 84 Average Difference: -0.121 +/- 1.095 ppm DATA CS_STAT_INFO CB RMS: 1.204 ppm Count: 77 Average Difference: 0.204 +/- 1.195 ppm DATA CS_STAT_INFO HN RMS: 0.387 ppm Count: 74 Average Difference: -0.054 +/- 0.386 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 3.960 3.960 4.613 -0.653 RESID 2 (A): CA 51.700 51.700 51.705 -0.004 RESID 2 (A): CB 19.700 19.700 19.683 0.017 RESID 8 (H): C 175.200 175.200 174.037 1.163 RESID 8 (H): CA 56.600 56.600 56.457 0.143 RESID 8 (H): CB 30.800 30.800 30.939 -0.140 RESID 9 (M): N 121.800 121.800 124.099 -2.299 RESID 9 (M): C 176.400 176.400 176.199 0.201 RESID 9 (M): CA 55.800 55.800 56.283 -0.483 RESID 9 (M): CB 32.800 32.800 32.753 0.047 RESID 9 (M): H 8.470 8.470 8.577 -0.107 RESID 10 (G): N 109.800 109.800 106.952 2.848 RESID 10 (G): C 174.100 174.100 174.337 -0.237 RESID 10 (G): CA 45.300 45.300 45.637 -0.337 RESID 10 (G): H 8.490 8.490 8.262 0.228 RESID 11 (T): N 113.600 113.600 115.959 -2.359 RESID 11 (T): HA 3.710 3.710 4.245 -0.535 RESID 11 (T): C 174.600 174.600 174.324 0.276 RESID 11 (T): CA 62.400 62.400 63.338 -0.938 RESID 11 (T): CB 70.100 70.100 69.936 0.164 RESID 11 (T): H 8.100 8.100 7.884 0.216 RESID 12 (L): N 123.900 123.900 118.773 5.127 RESID 12 (L): HA 4.300 4.300 5.099 -0.799 RESID 12 (L): C 177.400 177.400 176.343 1.057 RESID 12 (L): CA 55.600 55.600 53.450 2.150 RESID 12 (L): CB 42.100 42.100 45.142 -3.042 RESID 12 (L): H 8.350 8.350 7.721 0.629 RESID 13 (E): N 121.300 121.300 118.242 3.058 RESID 13 (E): HA 4.190 4.190 4.608 -0.418 RESID 13 (E): C 176.200 176.200 175.571 0.629 RESID 13 (E): CA 56.900 56.900 55.373 1.528 RESID 13 (E): CB 30.000 30.000 30.584 -0.584 RESID 13 (E): H 8.420 8.420 8.508 -0.088 RESID 14 (A): N 124.100 124.100 121.726 2.374 RESID 14 (A): HA 4.260 4.260 4.377 -0.117 RESID 14 (A): C 177.700 177.700 176.297 1.403 RESID 14 (A): CA 52.700 52.700 52.035 0.665 RESID 14 (A): CB 19.100 19.100 19.579 -0.479 RESID 14 (A): H 8.260 8.260 8.329 -0.069 RESID 15 (Q): N 119.100 119.100 117.493 1.607 RESID 15 (Q): HA 4.360 4.360 4.599 -0.239 RESID 15 (Q): C 176.200 176.200 175.077 1.123 RESID 15 (Q): CA 55.900 55.900 55.076 0.824 RESID 15 (Q): CB 29.300 29.300 30.019 -0.719 RESID 15 (Q): H 8.340 8.340 8.343 -0.003 RESID 16 (T): N 114.600 114.600 118.567 -3.967 RESID 16 (T): HA 4.320 4.320 4.317 0.003 RESID 16 (T): C 174.300 174.300 175.600 -1.300 RESID 16 (T): CA 61.900 61.900 63.143 -1.243 RESID 16 (T): CB 69.700 69.700 70.434 -0.735 RESID 16 (T): H 8.160 8.160 9.294 -1.134 RESID 17 (Q): N 122.200 122.200 121.632 0.568 RESID 17 (Q): C 175.800 175.800 175.846 -0.046 RESID 17 (Q): CA 55.900 55.900 57.825 -1.925 RESID 17 (Q): CB 29.600 29.600 28.044 1.556 RESID 17 (Q): H 8.410 8.410 8.493 -0.083 RESID 18 (G): N 110.100 110.100 105.879 4.221 RESID 18 (G): CA 44.600 44.600 44.394 0.206 RESID 18 (G): H 8.340 8.340 7.797 0.543 RESID 19 (P): HA 4.430 4.430 4.515 -0.085 RESID 19 (P): C 177.500 177.500 176.627 0.873 RESID 19 (P): CA 63.500 63.500 62.928 0.571 RESID 19 (P): CB 32.100 32.100 30.991 1.109 RESID 20 (G): N 109.600 109.600 111.656 -2.056 RESID 20 (G): C 174.000 174.000 173.686 0.314 RESID 20 (G): CA 45.200 45.200 44.543 0.657 RESID 20 (G): H 8.620 8.620 8.168 0.452 RESID 21 (S): N 115.300 115.300 113.583 1.717 RESID 21 (S): HA 4.460 4.460 4.372 0.088 RESID 21 (S): C 174.700 174.700 174.343 0.357 RESID 21 (S): CA 58.400 58.400 58.425 -0.025 RESID 21 (S): CB 64.000 64.000 64.274 -0.274 RESID 21 (S): H 8.240 8.240 9.020 -0.780 RESID 22 (M): N 122.000 122.000 119.757 2.243 RESID 22 (M): HA 4.530 4.530 4.808 -0.278 RESID 22 (M): C 176.000 176.000 175.669 0.331 RESID 22 (M): CA 55.700 55.700 55.012 0.688 RESID 22 (M): CB 32.600 32.600 33.024 -0.424 RESID 22 (M): H 8.570 8.570 7.867 0.703 RESID 23 (D): N 120.600 120.600 122.258 -1.658 RESID 23 (D): HA 4.630 4.630 4.396 0.234 RESID 23 (D): C 175.700 175.700 176.447 -0.747 RESID 23 (D): CA 54.800 54.800 54.904 -0.103 RESID 23 (D): CB 41.000 41.000 40.822 0.179 RESID 23 (D): H 8.330 8.330 8.506 -0.176 RESID 24 (D): N 119.800 119.800 121.361 -1.561 RESID 24 (D): HA 4.660 4.660 4.729 -0.069 RESID 24 (D): C 175.800 175.800 175.617 0.183 RESID 24 (D): CA 54.100 54.100 53.563 0.537 RESID 24 (D): CB 41.300 41.300 42.529 -1.229 RESID 24 (D): H 8.250 8.250 8.221 0.029 RESID 25 (E): N 120.600 120.600 122.018 -1.418 RESID 25 (E): HA 4.220 4.220 4.370 -0.150 RESID 25 (E): C 175.200 175.200 176.556 -1.356 RESID 25 (E): CA 56.400 56.400 56.457 -0.057 RESID 25 (E): CB 30.500 30.500 30.262 0.238 RESID 25 (E): H 8.190 8.190 8.682 -0.492 RESID 26 (L): N 121.500 121.500 122.053 -0.553 RESID 26 (L): HA 4.540 4.540 4.415 0.125 RESID 26 (L): C 175.200 175.200 176.605 -1.405 RESID 26 (L): CA 54.000 54.000 55.207 -1.207 RESID 26 (L): CB 43.700 43.700 41.676 2.024 RESID 26 (L): H 8.270 8.270 8.482 -0.212 RESID 27 (Y): N 119.400 119.400 119.281 0.119 RESID 27 (Y): HA 4.970 4.970 4.941 0.029 RESID 27 (Y): C 173.100 173.100 174.709 -1.609 RESID 27 (Y): CA 56.700 56.700 57.315 -0.615 RESID 27 (Y): CB 43.900 43.900 42.684 1.216 RESID 27 (Y): H 9.250 9.250 8.998 0.252 RESID 28 (F): N 114.700 114.700 119.458 -4.758 RESID 28 (F): HA 5.070 5.070 4.940 0.130 RESID 28 (F): C 178.100 178.100 174.520 3.580 RESID 28 (F): CA 57.100 57.100 55.994 1.106 RESID 28 (F): CB 42.500 42.500 44.112 -1.612 RESID 28 (F): H 9.510 9.510 9.435 0.075 RESID 29 (V): N 121.100 121.100 120.583 0.517 RESID 29 (V): HA 4.480 4.480 4.761 -0.281 RESID 29 (V): C 175.200 175.200 175.025 0.175 RESID 29 (V): CA 64.000 64.000 62.135 1.865 RESID 29 (V): CB 31.900 31.900 33.063 -1.163 RESID 29 (V): H 9.110 9.110 8.888 0.222 RESID 30 (V): N 119.800 119.800 118.345 1.455 RESID 30 (V): HA 5.550 5.550 5.491 0.059 RESID 30 (V): C 173.800 173.800 173.843 -0.043 RESID 30 (V): CA 58.000 58.000 58.955 -0.955 RESID 30 (V): CB 36.100 36.100 36.194 -0.094 RESID 30 (V): H 8.890 8.890 9.164 -0.274 RESID 31 (R): N 119.700 119.700 118.018 1.682 RESID 31 (R): HA 5.190 5.190 4.927 0.263 RESID 31 (R): CA 53.500 53.500 54.835 -1.335 RESID 31 (R): CB 34.100 34.100 33.709 0.391 RESID 31 (R): H 8.980 8.980 8.996 -0.016 RESID 32 (N): HA 4.240 4.240 4.625 -0.385 RESID 32 (N): C 176.600 176.600 174.690 1.910 RESID 32 (N): CA 49.700 49.700 53.061 -3.361 RESID 32 (N): CB 36.700 36.700 40.394 -3.694 RESID 33 (N): N 114.800 114.800 119.409 -4.609 RESID 33 (N): HA 4.290 4.290 4.286 0.004 RESID 33 (N): C 175.600 175.600 175.011 0.589 RESID 33 (N): CA 55.500 55.500 55.259 0.241 RESID 33 (N): CB 37.800 37.800 37.927 -0.127 RESID 33 (N): H 7.760 7.760 8.848 -1.088 RESID 34 (E): N 116.900 116.900 116.496 0.404 RESID 34 (E): HA 4.310 4.310 4.348 -0.038 RESID 34 (E): C 176.200 176.200 177.261 -1.061 RESID 34 (E): CA 55.900 55.900 56.306 -0.406 RESID 34 (E): CB 29.500 29.500 30.030 -0.530 RESID 34 (E): H 7.340 7.340 8.010 -0.670 RESID 35 (G): N 107.000 107.000 109.322 -2.322 RESID 35 (G): C 173.400 173.400 173.601 -0.201 RESID 35 (G): CA 45.400 45.400 45.362 0.038 RESID 35 (G): H 7.720 7.720 8.214 -0.494 RESID 36 (Q): N 117.700 117.700 117.410 0.290 RESID 36 (Q): HA 4.280 4.280 3.659 0.621 RESID 36 (Q): CA 54.500 54.500 54.159 0.341 RESID 36 (Q): CB 29.500 29.500 29.981 -0.481 RESID 36 (Q): H 7.570 7.570 7.309 0.261 RESID 37 (Y): C 176.300 176.300 175.192 1.108 RESID 37 (Y): CA 57.500 57.500 57.828 -0.328 RESID 37 (Y): CB 42.800 42.800 40.175 2.625 RESID 38 (S): N 114.700 114.700 116.476 -1.776 RESID 38 (S): HA 5.770 5.770 4.909 0.861 RESID 38 (S): C 173.100 173.100 172.809 0.291 RESID 38 (S): CA 57.300 57.300 56.998 0.302 RESID 38 (S): CB 64.400 64.400 66.774 -2.374 RESID 38 (S): H 9.230 9.230 8.943 0.287 RESID 39 (V): N 114.000 114.000 115.677 -1.677 RESID 39 (V): HA 5.700 5.700 5.236 0.464 RESID 39 (V): C 175.200 175.200 174.709 0.491 RESID 39 (V): CA 59.900 59.900 60.467 -0.567 RESID 39 (V): CB 34.800 34.800 36.230 -1.430 RESID 39 (V): H 8.430 8.430 8.552 -0.122 RESID 40 (W): N 126.600 126.600 126.314 0.286 RESID 40 (W): C 174.000 174.000 173.686 0.314 RESID 40 (W): CA 56.500 56.500 56.701 -0.201 RESID 40 (W): CB 35.700 35.700 33.076 2.624 RESID 40 (W): H 9.590 9.590 9.341 0.249 RESID 41 (M): N 127.700 127.700 125.946 1.754 RESID 41 (M): HA 3.470 3.470 3.192 0.278 RESID 41 (M): C 175.000 175.000 174.393 0.607 RESID 41 (M): CA 56.900 56.900 55.792 1.108 RESID 41 (M): CB 33.800 33.800 32.643 1.157 RESID 41 (M): H 7.860 7.860 8.129 -0.269 RESID 42 (D): N 123.400 123.400 127.205 -3.805 RESID 42 (D): HA 4.520 4.520 4.656 -0.136 RESID 42 (D): C 176.800 176.800 176.745 0.055 RESID 42 (D): CA 55.500 55.500 55.801 -0.301 RESID 42 (D): CB 41.500 41.500 41.689 -0.189 RESID 42 (D): H 8.290 8.290 7.975 0.315 RESID 43 (G): N 113.300 113.300 112.318 0.982 RESID 43 (G): C 174.000 174.000 173.827 0.173 RESID 43 (G): CA 45.300 45.300 44.829 0.471 RESID 43 (G): H 8.350 8.350 8.511 -0.161 RESID 44 (R): N 119.600 119.600 122.788 -3.188 RESID 44 (R): C 176.600 176.600 175.735 0.865 RESID 44 (R): CA 54.800 54.800 54.873 -0.073 RESID 44 (R): CB 31.500 31.500 31.020 0.480 RESID 44 (R): H 7.560 7.560 7.750 -0.190 RESID 45 (S): N 121.000 121.000 121.964 -0.964 RESID 45 (S): HA 4.310 4.310 4.507 -0.197 RESID 45 (S): C 174.300 174.300 174.597 -0.297 RESID 45 (S): CA 59.400 59.400 59.209 0.191 RESID 45 (S): CB 63.200 63.200 63.721 -0.521 RESID 45 (S): H 8.830 8.830 8.844 -0.014 RESID 46 (L): N 127.900 127.900 125.671 2.229 RESID 46 (L): HA 3.850 3.850 4.397 -0.547 RESID 46 (L): CA 53.000 53.000 52.023 0.977 RESID 46 (L): CB 42.200 42.200 41.761 0.438 RESID 46 (L): H 8.610 8.610 8.164 0.446 RESID 47 (P): HA 4.180 4.180 4.475 -0.295 RESID 47 (P): C 175.700 175.700 176.065 -0.365 RESID 47 (P): CA 61.800 61.800 62.317 -0.517 RESID 47 (P): CB 31.100 31.100 32.074 -0.974 RESID 48 (A): N 123.600 123.600 123.788 -0.188 RESID 48 (A): HA 4.100 4.100 4.044 0.056 RESID 48 (A): C 178.800 178.800 178.751 0.049 RESID 48 (A): CA 53.500 53.500 53.568 -0.068 RESID 48 (A): CB 18.200 18.200 18.988 -0.788 RESID 48 (A): H 8.260 8.260 8.407 -0.147 RESID 49 (G): N 110.200 110.200 112.215 -2.015 RESID 49 (G): C 173.800 173.800 173.833 -0.033 RESID 49 (G): CA 45.100 45.100 44.852 0.248 RESID 49 (G): H 8.720 8.720 8.344 0.376 RESID 50 (W): N 119.900 119.900 122.412 -2.512 RESID 50 (W): HA 4.670 4.670 4.719 -0.049 RESID 50 (W): C 174.900 174.900 176.445 -1.545 RESID 50 (W): CA 56.200 56.200 57.239 -1.039 RESID 50 (W): CB 30.400 30.400 29.914 0.486 RESID 50 (W): H 7.640 7.640 8.025 -0.385 RESID 51 (E): N 118.200 118.200 122.479 -4.279 RESID 51 (E): C 175.400 175.400 175.689 -0.289 RESID 51 (E): CA 54.300 54.300 54.582 -0.282 RESID 51 (E): CB 33.600 33.600 33.153 0.447 RESID 51 (E): H 8.650 8.650 9.013 -0.363 RESID 52 (T): N 112.200 112.200 114.082 -1.882 RESID 52 (T): C 174.800 174.800 173.921 0.879 RESID 52 (T): CA 62.000 62.000 60.355 1.645 RESID 52 (T): CB 70.000 70.000 70.047 -0.047 RESID 52 (T): H 8.450 8.450 8.340 0.110 RESID 53 (V): N 122.300 122.300 114.012 8.288 RESID 53 (V): HA 4.270 4.270 5.060 -0.790 RESID 53 (V): C 176.200 176.200 175.257 0.943 RESID 53 (V): CA 61.300 61.300 60.274 1.026 RESID 53 (V): CB 33.000 33.000 34.838 -1.838 RESID 53 (V): H 8.800 8.800 8.715 0.085 RESID 54 (G): N 115.400 115.400 110.200 5.200 RESID 54 (G): C 173.100 173.100 172.182 0.918 RESID 54 (G): CA 44.900 44.900 44.759 0.141 RESID 54 (G): H 8.830 8.830 8.597 0.233 RESID 55 (E): N 119.000 119.000 121.678 -2.678 RESID 55 (E): HA 4.720 4.720 4.845 -0.125 RESID 55 (E): CB 29.600 29.600 31.634 -2.034 RESID 55 (E): H 8.390 8.390 8.500 -0.110 RESID 56 (P): HA 4.420 4.420 4.242 0.178 RESID 56 (P): C 176.200 176.200 175.613 0.587 RESID 56 (P): CA 62.900 62.900 62.269 0.631 RESID 56 (P): CB 31.500 31.500 31.107 0.393 RESID 57 (A): N 124.300 124.300 127.863 -3.563 RESID 57 (A): HA 4.630 4.630 4.647 -0.017 RESID 57 (A): CA 51.300 51.300 50.242 1.058 RESID 57 (A): CB 22.200 22.200 22.252 -0.052 RESID 57 (A): H 9.580 9.580 8.721 0.859 RESID 58 (T): N 108.700 108.700 114.094 -5.394 RESID 58 (T): C 175.700 175.700 176.384 -0.684 RESID 58 (T): CA 62.200 62.200 62.584 -0.384 RESID 58 (T): CB 70.600 70.600 70.213 0.387 RESID 58 (T): H 8.070 8.070 8.405 -0.335 RESID 59 (K): N 123.400 123.400 126.137 -2.737 RESID 59 (K): HA 3.170 3.170 3.443 -0.273 RESID 59 (K): C 178.100 178.100 178.301 -0.201 RESID 59 (K): CA 61.300 61.300 59.617 1.683 RESID 59 (K): CB 31.700 31.700 31.738 -0.038 RESID 59 (K): H 9.420 9.420 8.818 0.602 RESID 60 (Q): N 114.800 114.800 117.766 -2.966 RESID 60 (Q): HA 3.870 3.870 3.908 -0.038 RESID 60 (Q): C 178.600 178.600 178.288 0.312 RESID 60 (Q): CA 59.200 59.200 59.245 -0.045 RESID 60 (Q): CB 28.100 28.100 28.309 -0.209 RESID 60 (Q): H 8.610 8.610 7.829 0.781 RESID 61 (Q): HA 4.030 4.030 4.089 -0.059 RESID 61 (Q): C 179.700 179.700 178.668 1.032 RESID 61 (Q): CA 58.900 58.900 58.170 0.730 RESID 61 (Q): CB 28.700 28.700 27.994 0.706 RESID 61 (Q): H 7.690 7.690 7.814 -0.124 RESID 62 (C): N 118.800 118.800 120.014 -1.214 RESID 62 (C): HA 3.890 3.890 4.136 -0.246 RESID 62 (C): C 176.400 176.400 176.817 -0.417 RESID 62 (C): CA 64.800 64.800 63.345 1.455 RESID 62 (C): CB 27.200 27.200 27.319 -0.119 RESID 62 (C): H 8.460 8.460 8.181 0.279 RESID 63 (L): N 119.200 119.200 119.877 -0.677 RESID 63 (L): HA 3.890 3.890 4.020 -0.130 RESID 63 (L): CA 58.100 58.100 58.328 -0.228 RESID 63 (L): CB 40.900 40.900 40.697 0.203 RESID 63 (L): H 8.350 8.350 8.173 0.177 RESID 64 (Q): N 119.000 119.000 119.743 -0.743 RESID 64 (Q): HA 4.030 4.030 4.214 -0.184 RESID 64 (Q): C 178.400 178.400 178.574 -0.174 RESID 64 (Q): CA 58.600 58.600 58.764 -0.164 RESID 64 (Q): CB 28.300 28.300 28.580 -0.280 RESID 64 (Q): H 7.910 7.910 8.408 -0.498 RESID 65 (R): N 120.000 120.000 119.895 0.105 RESID 65 (R): HA 4.000 4.000 4.090 -0.090 RESID 65 (R): CA 59.300 59.300 59.384 -0.084 RESID 65 (R): CB 29.900 29.900 30.331 -0.431 RESID 65 (R): H 7.940 7.940 7.929 0.011 RESID 66 (I): HA 3.370 3.370 3.827 -0.457 RESID 66 (I): C 176.700 176.700 177.869 -1.169 RESID 66 (I): CA 65.500 65.500 64.307 1.193 RESID 66 (I): CB 37.900 37.900 38.004 -0.104 RESID 67 (E): N 118.400 118.400 119.896 -1.496 RESID 67 (E): HA 3.950 3.950 4.121 -0.171 RESID 67 (E): C 178.600 178.600 178.131 0.469 RESID 67 (E): CA 59.300 59.300 58.708 0.592 RESID 67 (E): CB 29.300 29.300 29.323 -0.023 RESID 67 (E): H 7.600 7.600 8.349 -0.749 RESID 68 (Q): N 116.400 116.400 116.675 -0.275 RESID 68 (Q): HA 4.120 4.120 4.232 -0.112 RESID 68 (Q): C 177.400 177.400 176.426 0.974 RESID 68 (Q): CA 57.600 57.600 56.560 1.040 RESID 68 (Q): CB 28.600 28.600 28.821 -0.221 RESID 68 (Q): H 7.620 7.620 7.752 -0.132 RESID 69 (L): N 120.000 120.000 119.071 0.929 RESID 69 (L): HA 4.090 4.090 4.438 -0.348 RESID 69 (L): C 176.600 176.600 177.699 -1.099 RESID 69 (L): CA 56.800 56.800 56.224 0.576 RESID 69 (L): CB 41.900 41.900 42.572 -0.671 RESID 69 (L): H 7.900 7.900 7.569 0.331 RESID 70 (W): N 119.200 119.200 120.051 -0.851 RESID 70 (W): C 177.100 177.100 178.175 -1.075 RESID 70 (W): CA 58.000 58.000 60.176 -2.176 RESID 70 (W): CB 29.300 29.300 31.706 -2.406 RESID 70 (W): H 8.120 8.120 8.273 -0.153 RESID 71 (T): N 114.500 114.500 114.027 0.473 RESID 71 (T): HA 4.160 4.160 4.168 -0.008 RESID 71 (T): C 174.700 174.700 174.841 -0.141 RESID 71 (T): CA 63.700 63.700 65.457 -1.757 RESID 71 (T): CB 69.500 69.500 68.915 0.585 RESID 71 (T): H 7.960 7.960 7.714 0.246 RESID 72 (D): N 120.700 120.700 120.245 0.455 RESID 72 (D): HA 4.560 4.560 4.262 0.298 RESID 72 (D): CA 55.000 55.000 55.854 -0.854 RESID 72 (D): CB 40.800 40.800 40.124 0.676 RESID 72 (D): H 8.140 8.140 8.428 -0.288 RESID 74 (V): N 121.700 121.700 126.951 -5.251 RESID 74 (V): HA 4.340 4.340 4.237 0.103 RESID 74 (V): CA 60.100 60.100 60.025 0.075 RESID 74 (V): CB 32.500 32.500 32.117 0.383 RESID 74 (V): H 7.950 7.950 8.169 -0.219 RESID 75 (P): HA 4.380 4.380 4.496 -0.116 RESID 75 (P): CA 63.300 63.300 62.638 0.662 RESID 75 (P): CB 32.200 32.200 32.343 -0.143 RESID 76 (A): N 124.200 124.200 121.004 3.196 RESID 76 (A): HA 4.140 4.140 4.041 0.099 RESID 76 (A): C 178.400 178.400 179.531 -1.131 RESID 76 (A): CA 53.800 53.800 54.809 -1.009 RESID 76 (A): CB 18.700 18.700 18.470 0.230 RESID 76 (A): H 8.600 8.600 8.471 0.129 RESID 77 (S): N 112.900 112.900 112.539 0.361 RESID 77 (S): HA 4.340 4.340 4.109 0.231 RESID 77 (S): C 175.200 175.200 176.182 -0.982 RESID 77 (S): CA 59.200 59.200 60.344 -1.144 RESID 77 (S): CB 63.200 63.200 62.870 0.330 RESID 77 (S): H 8.310 8.310 7.956 0.354 RESID 78 (V): N 121.700 121.700 123.261 -1.561 RESID 78 (V): HA 4.020 4.020 3.614 0.406 RESID 78 (V): C 176.600 176.600 176.920 -0.320 RESID 78 (V): CA 63.400 63.400 65.984 -2.584 RESID 78 (V): CB 32.300 32.300 31.878 0.422 RESID 78 (V): H 7.810 7.810 8.229 -0.419 RESID 79 (R): N 121.900 121.900 118.148 3.752 RESID 79 (R): HA 4.160 4.160 4.006 0.154 RESID 79 (R): CA 57.300 57.300 59.715 -2.415 RESID 79 (R): CB 30.500 30.500 29.921 0.579 RESID 79 (R): H 8.100 8.100 7.973 0.127 RESID 80 (E): N 119.600 119.600 119.557 0.043 RESID 80 (E): CB 30.000 30.000 29.516 0.484 RESID 80 (E): H 8.260 8.260 7.807 0.453 RESID 81 (H): HA 4.550 4.550 4.440 0.110 RESID 81 (H): C 175.600 175.600 176.367 -0.767 RESID 81 (H): CA 56.200 56.200 58.975 -2.775 RESID 81 (H): CB 30.400 30.400 30.531 -0.131 RESID 82 (L): N 121.500 121.500 119.018 2.482 RESID 82 (L): HA 4.260 4.260 4.418 -0.158 RESID 82 (L): C 177.200 177.200 177.002 0.198 RESID 82 (L): CA 55.600 55.600 55.791 -0.191 RESID 82 (L): CB 42.100 42.100 43.277 -1.177 RESID 82 (L): H 8.120 8.120 7.729 0.391 RESID 83 (N): N 118.300 118.300 117.573 0.727 RESID 83 (N): HA 4.640 4.640 4.843 -0.203 RESID 83 (N): CA 53.500 53.500 51.911 1.589 RESID 83 (N): CB 38.600 38.600 40.465 -1.865 RESID 83 (N): H 8.400 8.400 7.978 0.422 RESID 85 (H): C 174.900 174.900 175.049 -0.149 RESID 85 (H): CA 56.300 56.300 54.600 1.700 RESID 85 (H): CB 30.600 30.600 28.644 1.956 RESID 86 (S): N 116.700 116.700 122.051 -5.351 RESID 86 (S): C 174.100 174.100 174.317 -0.217 RESID 86 (S): CA 58.400 58.400 58.853 -0.453 RESID 86 (S): CB 64.300 64.300 61.365 2.935 RESID 86 (S): H 8.220 8.220 8.520 -0.300 RESID 87 (G): N 110.400 110.400 113.691 -3.291 RESID 87 (G): CA 44.500 44.500 45.135 -0.634 RESID 87 (G): H 8.310 8.310 7.678 0.632 RESID 88 (P): HA 4.370 4.370 4.586 -0.216 RESID 88 (P): C 177.400 177.400 176.208 1.192 RESID 88 (P): CA 63.200 63.200 62.598 0.602 RESID 88 (P): CB 32.000 32.000 32.626 -0.626 RESID 89 (G): N 109.300 109.300 106.938 2.362 RESID 89 (G): C 173.800 173.800 173.781 0.019 RESID 89 (G): CA 45.200 45.200 45.268 -0.068 RESID 89 (G): H 8.500 8.500 8.454 0.046 RESID 90 (I): N 119.600 119.600 127.308 -7.708 RESID 90 (I): HA 4.080 4.080 4.462 -0.382 RESID 90 (I): C 175.400 175.400 175.729 -0.329 RESID 90 (I): CA 61.000 61.000 60.517 0.482 RESID 90 (I): CB 38.900 38.900 37.783 1.117 RESID 90 (I): H 7.910 7.910 8.795 -0.885 RESID 91 (D): N 123.400 123.400 124.362 -0.962 RESID 91 (D): HA 4.570 4.570 4.421 0.149 RESID 91 (D): C 175.700 175.700 176.129 -0.429 RESID 91 (D): CA 53.900 53.900 54.340 -0.439 RESID 91 (D): CB 41.100 41.100 40.933 0.167 RESID 91 (D): H 8.350 8.350 8.494 -0.144 RESID 92 (Y): N 120.800 120.800 120.852 -0.052 RESID 92 (Y): HA 4.460 4.460 4.463 -0.003 RESID 92 (Y): C 175.200 175.200 174.601 0.599 RESID 92 (Y): CA 58.000 58.000 57.902 0.098 RESID 92 (Y): CB 38.600 38.600 36.570 2.030 RESID 92 (Y): H 8.050 8.050 7.929 0.121 RESID 93 (A): N 124.700 124.700 124.187 0.513 RESID 93 (A): HA 4.300 4.300 4.690 -0.390 RESID 93 (A): C 177.100 177.100 175.473 1.627 RESID 93 (A): CA 52.400 52.400 50.599 1.800 RESID 93 (A): CB 19.300 19.300 21.045 -1.745 RESID 93 (A): H 8.170 8.170 7.854 0.316 RESID 94 (V): N 119.400 119.400 120.834 -1.434 RESID 94 (V): HA 4.050 4.050 4.107 -0.057 RESID 94 (V): C 175.100 175.100 175.692 -0.592 RESID 94 (V): CA 62.400 62.400 62.191 0.209 RESID 94 (V): CB 32.300 32.300 32.578 -0.279 RESID 94 (V): H 8.000 8.000 8.364 -0.364 N HA C CA CB H RESID 8 (H): ----- ----- 1.163 0.143 -0.140 ----- RESID 9 (M): -2.299 ----- 0.201 -0.483 0.047 -0.107 RESID 10 (G): 2.848 ----- -0.237 -0.337 ----- 0.228 RESID 11 (T): -2.359 -0.535 0.276 -0.938 0.164 0.216 RESID 12 (L): 5.127 -0.799 1.057 2.150 -3.042 0.629 RESID 13 (E): 3.058 -0.418 0.629 1.528 -0.584 -0.088 RESID 14 (A): 2.374 -0.117 1.403 0.665 -0.479 -0.069 RESID 15 (Q): 1.607 -0.239 1.123 0.824 -0.719 -0.003 RESID 16 (T): -3.967 0.003 -1.300 -1.243 -0.735 -1.134 RESID 17 (Q): 0.568 ----- -0.046 -1.925 1.556 -0.083 RESID 18 (G): 4.221 ----- ----- 0.206 ----- 0.543 RESID 19 (P): ----- -0.085 0.873 0.571 1.109 ----- RESID 20 (G): -2.056 ----- 0.314 0.657 ----- 0.452 RESID 21 (S): 1.717 0.088 0.357 -0.025 -0.274 -0.780 RESID 22 (M): 2.243 -0.278 0.331 0.688 -0.424 0.703 RESID 23 (D): -1.658 0.234 -0.747 -0.103 0.179 -0.176 RESID 24 (D): -1.561 -0.069 0.183 0.537 -1.229 0.029 RESID 25 (E): -1.418 -0.150 -1.356 -0.057 0.238 -0.492 RESID 26 (L): -0.553 0.125 -1.405 -1.207 2.024 -0.212 RESID 27 (Y): 0.119 0.029 -1.609 -0.615 1.216 0.252 RESID 28 (F): -4.758 0.130 3.580 1.106 -1.612 0.075 RESID 29 (V): 0.517 -0.281 0.175 1.865 -1.163 0.222 RESID 30 (V): 1.455 0.059 -0.043 -0.955 -0.094 -0.274 RESID 31 (R): 1.682 0.263 ----- -1.335 0.391 -0.016 RESID 32 (N): ----- -0.385 1.910 -3.361 -3.694 ----- RESID 33 (N): -4.609 0.004 0.589 0.241 -0.127 -1.088 RESID 34 (E): 0.404 -0.038 -1.061 -0.406 -0.530 -0.670 RESID 35 (G): -2.322 ----- -0.201 0.038 ----- -0.494 RESID 36 (Q): 0.290 0.621 ----- 0.341 -0.481 0.261 RESID 37 (Y): ----- ----- 1.108 -0.328 2.625 ----- RESID 38 (S): -1.776 0.861 0.291 0.302 -2.374 0.287 RESID 39 (V): -1.677 0.464 0.491 -0.567 -1.430 -0.122 RESID 40 (W): 0.286 ----- 0.314 -0.201 2.624 0.249 RESID 41 (M): 1.754 0.278 0.607 1.108 1.157 -0.269 RESID 42 (D): -3.805 -0.136 0.055 -0.301 -0.189 0.315 RESID 43 (G): 0.982 ----- 0.173 0.471 ----- -0.161 RESID 44 (R): -3.188 ----- 0.865 -0.073 0.480 -0.190 RESID 45 (S): -0.964 -0.197 -0.297 0.191 -0.521 -0.014 RESID 46 (L): 2.229 -0.547 ----- 0.977 0.438 0.446 RESID 47 (P): ----- -0.295 -0.365 -0.517 -0.974 ----- RESID 48 (A): -0.188 0.056 0.049 -0.068 -0.788 -0.147 RESID 49 (G): -2.015 ----- -0.033 0.248 ----- 0.376 RESID 50 (W): -2.512 -0.049 -1.545 -1.039 0.486 -0.385 RESID 51 (E): -4.279 ----- -0.289 -0.282 0.447 -0.363 RESID 52 (T): -1.882 ----- 0.879 1.645 -0.047 0.110 RESID 53 (V): 8.288 -0.790 0.943 1.026 -1.838 0.085 RESID 54 (G): 5.200 ----- 0.918 0.141 ----- 0.233 RESID 55 (E): -2.678 -0.125 ----- ----- -2.034 -0.110 RESID 56 (P): ----- 0.178 0.587 0.631 0.393 ----- RESID 57 (A): -3.563 -0.017 ----- 1.058 -0.052 0.859 RESID 58 (T): -5.394 ----- -0.684 -0.384 0.387 -0.335 RESID 59 (K): -2.737 -0.273 -0.201 1.683 -0.038 0.602 RESID 60 (Q): -2.966 -0.038 0.312 -0.045 -0.209 0.781 RESID 61 (Q): ----- -0.059 1.032 0.730 0.706 -0.124 RESID 62 (C): -1.214 -0.246 -0.417 1.455 -0.119 0.279 RESID 63 (L): -0.677 -0.130 ----- -0.228 0.203 0.177 RESID 64 (Q): -0.743 -0.184 -0.174 -0.164 -0.280 -0.498 RESID 65 (R): 0.105 -0.090 ----- -0.084 -0.431 0.011 RESID 66 (I): ----- -0.457 -1.169 1.193 -0.104 ----- RESID 67 (E): -1.496 -0.171 0.469 0.592 -0.023 -0.749 RESID 68 (Q): -0.275 -0.112 0.974 1.040 -0.221 -0.132 RESID 69 (L): 0.929 -0.348 -1.099 0.576 -0.671 0.331 RESID 70 (W): -0.851 ----- -1.075 -2.176 -2.406 -0.153 RESID 71 (T): 0.473 -0.008 -0.141 -1.757 0.585 0.246 RESID 72 (D): 0.455 0.298 ----- -0.854 0.676 -0.288 RESID 74 (V): -5.251 0.103 ----- 0.075 0.383 -0.219 RESID 75 (P): ----- -0.116 ----- 0.662 -0.143 ----- RESID 76 (A): 3.196 0.099 -1.131 -1.009 0.230 0.129 RESID 77 (S): 0.361 0.231 -0.982 -1.144 0.330 0.354 RESID 78 (V): -1.561 0.406 -0.320 -2.584 0.422 -0.419 RESID 79 (R): 3.752 0.154 ----- -2.415 0.579 0.127 RESID 80 (E): 0.043 ----- ----- ----- 0.484 0.453 RESID 81 (H): ----- 0.110 -0.767 -2.775 -0.131 ----- RESID 82 (L): 2.482 -0.158 0.198 -0.191 -1.177 0.391 RESID 83 (N): 0.727 -0.203 ----- 1.589 -1.865 0.422 RESID 85 (H): ----- ----- -0.149 1.700 1.956 ----- RESID 86 (S): -5.351 ----- -0.217 -0.453 2.935 -0.300 RESID 87 (G): -3.291 ----- ----- -0.634 ----- 0.632 RESID 88 (P): ----- -0.216 1.192 0.602 -0.626 ----- RESID 89 (G): 2.362 ----- 0.019 -0.068 ----- 0.046 RESID 90 (I): -7.708 -0.382 -0.329 0.482 1.117 -0.885 RESID 91 (D): -0.962 0.149 -0.429 -0.439 0.167 -0.144 RESID 92 (Y): -0.052 -0.003 0.599 0.098 2.030 0.121 RESID 93 (A): 0.513 -0.390 1.627 1.800 -1.745 0.316 RESID 94 (V): -1.434 -0.057 -0.592 0.209 -0.279 -0.364 DATA CS_STAT_INFO N RMS: 2.820 ppm Count: 73 Average Difference: 0.489 +/- 2.797 ppm DATA CS_STAT_INFO HA RMS: 0.336 ppm Count: 82 Average Difference: 0.048 +/- 0.335 ppm DATA CS_STAT_INFO C RMS: 0.905 ppm Count: 70 Average Difference: -0.107 +/- 0.905 ppm DATA CS_STAT_INFO CA RMS: 1.077 ppm Count: 84 Average Difference: -0.001 +/- 1.084 ppm DATA CS_STAT_INFO CB RMS: 1.189 ppm Count: 77 Average Difference: 0.094 +/- 1.193 ppm DATA CS_STAT_INFO HN RMS: 0.411 ppm Count: 74 Average Difference: 0.001 +/- 0.414 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 3.960 3.960 4.504 -0.544 RESID 2 (A): CA 51.700 51.700 52.379 -0.679 RESID 2 (A): CB 19.700 19.700 18.699 1.001 RESID 8 (H): C 175.200 175.200 173.563 1.637 RESID 8 (H): CA 56.600 56.600 56.052 0.548 RESID 8 (H): CB 30.800 30.800 30.963 -0.163 RESID 9 (M): N 121.800 121.800 121.170 0.630 RESID 9 (M): C 176.400 176.400 177.869 -1.469 RESID 9 (M): CA 55.800 55.800 56.166 -0.366 RESID 9 (M): CB 32.800 32.800 33.339 -0.539 RESID 9 (M): H 8.470 8.470 8.668 -0.198 RESID 10 (G): N 109.800 109.800 107.704 2.096 RESID 10 (G): C 174.100 174.100 174.181 -0.081 RESID 10 (G): CA 45.300 45.300 45.140 0.160 RESID 10 (G): H 8.490 8.490 8.301 0.189 RESID 11 (T): N 113.600 113.600 118.271 -4.671 RESID 11 (T): HA 3.710 3.710 4.472 -0.762 RESID 11 (T): C 174.600 174.600 174.682 -0.082 RESID 11 (T): CA 62.400 62.400 62.245 0.155 RESID 11 (T): CB 70.100 70.100 70.012 0.088 RESID 11 (T): H 8.100 8.100 8.240 -0.140 RESID 12 (L): N 123.900 123.900 120.837 3.063 RESID 12 (L): HA 4.300 4.300 4.636 -0.336 RESID 12 (L): C 177.400 177.400 176.535 0.865 RESID 12 (L): CA 55.600 55.600 53.060 2.540 RESID 12 (L): CB 42.100 42.100 43.723 -1.623 RESID 12 (L): H 8.350 8.350 7.838 0.512 RESID 13 (E): N 121.300 121.300 120.409 0.891 RESID 13 (E): HA 4.190 4.190 4.441 -0.251 RESID 13 (E): C 176.200 176.200 175.960 0.240 RESID 13 (E): CA 56.900 56.900 55.934 0.966 RESID 13 (E): CB 30.000 30.000 30.558 -0.558 RESID 13 (E): H 8.420 8.420 8.214 0.206 RESID 14 (A): N 124.100 124.100 121.344 2.756 RESID 14 (A): HA 4.260 4.260 4.130 0.130 RESID 14 (A): C 177.700 177.700 176.486 1.214 RESID 14 (A): CA 52.700 52.700 53.482 -0.782 RESID 14 (A): CB 19.100 19.100 18.965 0.135 RESID 14 (A): H 8.260 8.260 8.268 -0.008 RESID 15 (Q): N 119.100 119.100 115.371 3.729 RESID 15 (Q): HA 4.360 4.360 4.256 0.104 RESID 15 (Q): C 176.200 176.200 176.078 0.122 RESID 15 (Q): CA 55.900 55.900 56.471 -0.570 RESID 15 (Q): CB 29.300 29.300 26.538 2.762 RESID 15 (Q): H 8.340 8.340 8.210 0.130 RESID 16 (T): N 114.600 114.600 112.307 2.293 RESID 16 (T): HA 4.320 4.320 4.431 -0.111 RESID 16 (T): C 174.300 174.300 175.113 -0.813 RESID 16 (T): CA 61.900 61.900 62.770 -0.870 RESID 16 (T): CB 69.700 69.700 69.898 -0.198 RESID 16 (T): H 8.160 8.160 8.773 -0.613 RESID 17 (Q): N 122.200 122.200 118.985 3.215 RESID 17 (Q): C 175.800 175.800 175.819 -0.019 RESID 17 (Q): CA 55.900 55.900 56.634 -0.734 RESID 17 (Q): CB 29.600 29.600 25.776 3.825 RESID 17 (Q): H 8.410 8.410 8.350 0.060 RESID 18 (G): N 110.100 110.100 109.190 0.910 RESID 18 (G): CA 44.600 44.600 44.089 0.511 RESID 18 (G): H 8.340 8.340 7.817 0.523 RESID 19 (P): HA 4.430 4.430 4.377 0.053 RESID 19 (P): C 177.500 177.500 177.316 0.184 RESID 19 (P): CA 63.500 63.500 63.260 0.240 RESID 19 (P): CB 32.100 32.100 32.525 -0.425 RESID 20 (G): N 109.600 109.600 109.136 0.464 RESID 20 (G): C 174.000 174.000 174.208 -0.208 RESID 20 (G): CA 45.200 45.200 45.279 -0.079 RESID 20 (G): H 8.620 8.620 8.518 0.102 RESID 21 (S): N 115.300 115.300 114.898 0.402 RESID 21 (S): HA 4.460 4.460 4.332 0.128 RESID 21 (S): C 174.700 174.700 175.561 -0.861 RESID 21 (S): CA 58.400 58.400 58.141 0.259 RESID 21 (S): CB 64.000 64.000 64.308 -0.308 RESID 21 (S): H 8.240 8.240 8.015 0.225 RESID 22 (M): N 122.000 122.000 116.894 5.106 RESID 22 (M): HA 4.530 4.530 4.137 0.393 RESID 22 (M): C 176.000 176.000 175.112 0.888 RESID 22 (M): CA 55.700 55.700 56.647 -0.947 RESID 22 (M): CB 32.600 32.600 31.364 1.236 RESID 22 (M): H 8.570 8.570 8.492 0.078 RESID 23 (D): N 120.600 120.600 116.563 4.037 RESID 23 (D): HA 4.630 4.630 4.732 -0.102 RESID 23 (D): C 175.700 175.700 174.518 1.182 RESID 23 (D): CA 54.800 54.800 53.546 1.254 RESID 23 (D): CB 41.000 41.000 42.349 -1.349 RESID 23 (D): H 8.330 8.330 7.674 0.656 RESID 24 (D): N 119.800 119.800 119.695 0.105 RESID 24 (D): HA 4.660 4.660 4.627 0.033 RESID 24 (D): C 175.800 175.800 175.479 0.321 RESID 24 (D): CA 54.100 54.100 54.516 -0.416 RESID 24 (D): CB 41.300 41.300 42.768 -1.468 RESID 24 (D): H 8.250 8.250 8.462 -0.212 RESID 25 (E): N 120.600 120.600 122.573 -1.973 RESID 25 (E): HA 4.220 4.220 4.432 -0.212 RESID 25 (E): C 175.200 175.200 175.977 -0.777 RESID 25 (E): CA 56.400 56.400 56.007 0.393 RESID 25 (E): CB 30.500 30.500 28.915 1.585 RESID 25 (E): H 8.190 8.190 8.300 -0.110 RESID 26 (L): N 121.500 121.500 124.888 -3.388 RESID 26 (L): HA 4.540 4.540 4.391 0.149 RESID 26 (L): C 175.200 175.200 176.567 -1.367 RESID 26 (L): CA 54.000 54.000 54.389 -0.390 RESID 26 (L): CB 43.700 43.700 43.031 0.669 RESID 26 (L): H 8.270 8.270 8.129 0.141 RESID 27 (Y): N 119.400 119.400 116.924 2.476 RESID 27 (Y): HA 4.970 4.970 5.044 -0.074 RESID 27 (Y): C 173.100 173.100 175.323 -2.223 RESID 27 (Y): CA 56.700 56.700 56.684 0.016 RESID 27 (Y): CB 43.900 43.900 41.476 2.424 RESID 27 (Y): H 9.250 9.250 8.647 0.603 RESID 28 (F): N 114.700 114.700 119.445 -4.745 RESID 28 (F): HA 5.070 5.070 4.831 0.239 RESID 28 (F): C 178.100 178.100 174.833 3.267 RESID 28 (F): CA 57.100 57.100 56.644 0.456 RESID 28 (F): CB 42.500 42.500 43.279 -0.779 RESID 28 (F): H 9.510 9.510 9.286 0.224 RESID 29 (V): N 121.100 121.100 120.375 0.725 RESID 29 (V): HA 4.480 4.480 4.777 -0.297 RESID 29 (V): C 175.200 175.200 174.934 0.266 RESID 29 (V): CA 64.000 64.000 62.282 1.718 RESID 29 (V): CB 31.900 31.900 32.648 -0.748 RESID 29 (V): H 9.110 9.110 8.731 0.379 RESID 30 (V): N 119.800 119.800 119.396 0.404 RESID 30 (V): HA 5.550 5.550 5.538 0.012 RESID 30 (V): C 173.800 173.800 173.822 -0.022 RESID 30 (V): CA 58.000 58.000 58.905 -0.905 RESID 30 (V): CB 36.100 36.100 36.199 -0.099 RESID 30 (V): H 8.890 8.890 9.224 -0.334 RESID 31 (R): N 119.700 119.700 117.470 2.230 RESID 31 (R): HA 5.190 5.190 4.759 0.431 RESID 31 (R): CA 53.500 53.500 55.282 -1.782 RESID 31 (R): CB 34.100 34.100 33.305 0.795 RESID 31 (R): H 8.980 8.980 9.100 -0.120 RESID 32 (N): HA 4.240 4.240 4.689 -0.449 RESID 32 (N): C 176.600 176.600 174.786 1.814 RESID 32 (N): CA 49.700 49.700 52.947 -3.247 RESID 32 (N): CB 36.700 36.700 40.538 -3.838 RESID 33 (N): N 114.800 114.800 119.927 -5.127 RESID 33 (N): HA 4.290 4.290 4.316 -0.026 RESID 33 (N): C 175.600 175.600 175.116 0.484 RESID 33 (N): CA 55.500 55.500 55.274 0.226 RESID 33 (N): CB 37.800 37.800 37.915 -0.115 RESID 33 (N): H 7.760 7.760 8.950 -1.190 RESID 34 (E): N 116.900 116.900 117.250 -0.350 RESID 34 (E): HA 4.310 4.310 4.375 -0.065 RESID 34 (E): C 176.200 176.200 177.339 -1.139 RESID 34 (E): CA 55.900 55.900 56.506 -0.606 RESID 34 (E): CB 29.500 29.500 30.056 -0.556 RESID 34 (E): H 7.340 7.340 7.954 -0.614 RESID 35 (G): N 107.000 107.000 108.092 -1.092 RESID 35 (G): C 173.400 173.400 174.570 -1.170 RESID 35 (G): CA 45.400 45.400 45.481 -0.081 RESID 35 (G): H 7.720 7.720 8.586 -0.866 RESID 36 (Q): N 117.700 117.700 120.138 -2.438 RESID 36 (Q): HA 4.280 4.280 3.713 0.567 RESID 36 (Q): CA 54.500 54.500 55.301 -0.801 RESID 36 (Q): CB 29.500 29.500 29.895 -0.395 RESID 36 (Q): H 7.570 7.570 7.812 -0.242 RESID 37 (Y): C 176.300 176.300 175.617 0.683 RESID 37 (Y): CA 57.500 57.500 56.978 0.521 RESID 37 (Y): CB 42.800 42.800 40.346 2.454 RESID 38 (S): N 114.700 114.700 116.941 -2.241 RESID 38 (S): HA 5.770 5.770 4.879 0.891 RESID 38 (S): C 173.100 173.100 173.128 -0.028 RESID 38 (S): CA 57.300 57.300 56.992 0.308 RESID 38 (S): CB 64.400 64.400 66.772 -2.372 RESID 38 (S): H 9.230 9.230 8.924 0.306 RESID 39 (V): N 114.000 114.000 116.768 -2.768 RESID 39 (V): HA 5.700 5.700 5.263 0.437 RESID 39 (V): C 175.200 175.200 174.937 0.263 RESID 39 (V): CA 59.900 59.900 60.904 -1.004 RESID 39 (V): CB 34.800 34.800 35.442 -0.642 RESID 39 (V): H 8.430 8.430 8.401 0.029 RESID 40 (W): N 126.600 126.600 126.725 -0.125 RESID 40 (W): C 174.000 174.000 173.904 0.096 RESID 40 (W): CA 56.500 56.500 55.847 0.653 RESID 40 (W): CB 35.700 35.700 33.474 2.226 RESID 40 (W): H 9.590 9.590 9.302 0.288 RESID 41 (M): N 127.700 127.700 125.699 2.001 RESID 41 (M): HA 3.470 3.470 3.003 0.467 RESID 41 (M): C 175.000 175.000 174.776 0.224 RESID 41 (M): CA 56.900 56.900 55.800 1.100 RESID 41 (M): CB 33.800 33.800 32.515 1.285 RESID 41 (M): H 7.860 7.860 7.827 0.033 RESID 42 (D): N 123.400 123.400 127.607 -4.207 RESID 42 (D): HA 4.520 4.520 4.507 0.013 RESID 42 (D): C 176.800 176.800 177.401 -0.601 RESID 42 (D): CA 55.500 55.500 56.075 -0.575 RESID 42 (D): CB 41.500 41.500 41.470 0.030 RESID 42 (D): H 8.290 8.290 8.053 0.237 RESID 43 (G): N 113.300 113.300 113.674 -0.374 RESID 43 (G): C 174.000 174.000 174.269 -0.269 RESID 43 (G): CA 45.300 45.300 44.948 0.352 RESID 43 (G): H 8.350 8.350 8.545 -0.195 RESID 44 (R): N 119.600 119.600 124.387 -4.787 RESID 44 (R): C 176.600 176.600 175.963 0.637 RESID 44 (R): CA 54.800 54.800 55.804 -1.004 RESID 44 (R): CB 31.500 31.500 30.032 1.468 RESID 44 (R): H 7.560 7.560 7.718 -0.158 RESID 45 (S): N 121.000 121.000 121.109 -0.109 RESID 45 (S): HA 4.310 4.310 4.420 -0.110 RESID 45 (S): C 174.300 174.300 174.902 -0.602 RESID 45 (S): CA 59.400 59.400 58.461 0.939 RESID 45 (S): CB 63.200 63.200 63.551 -0.351 RESID 45 (S): H 8.830 8.830 8.512 0.318 RESID 46 (L): N 127.900 127.900 126.884 1.016 RESID 46 (L): HA 3.850 3.850 4.378 -0.528 RESID 46 (L): CA 53.000 53.000 52.458 0.542 RESID 46 (L): CB 42.200 42.200 41.680 0.520 RESID 46 (L): H 8.610 8.610 8.182 0.428 RESID 47 (P): HA 4.180 4.180 4.494 -0.314 RESID 47 (P): C 175.700 175.700 175.952 -0.252 RESID 47 (P): CA 61.800 61.800 62.151 -0.351 RESID 47 (P): CB 31.100 31.100 32.338 -1.238 RESID 48 (A): N 123.600 123.600 123.720 -0.120 RESID 48 (A): HA 4.100 4.100 4.219 -0.119 RESID 48 (A): C 178.800 178.800 178.330 0.470 RESID 48 (A): CA 53.500 53.500 54.045 -0.546 RESID 48 (A): CB 18.200 18.200 19.015 -0.815 RESID 48 (A): H 8.260 8.260 8.179 0.081 RESID 49 (G): N 110.200 110.200 111.518 -1.318 RESID 49 (G): C 173.800 173.800 174.236 -0.436 RESID 49 (G): CA 45.100 45.100 44.492 0.607 RESID 49 (G): H 8.720 8.720 8.221 0.499 RESID 50 (W): N 119.900 119.900 122.834 -2.934 RESID 50 (W): HA 4.670 4.670 4.793 -0.122 RESID 50 (W): C 174.900 174.900 176.512 -1.612 RESID 50 (W): CA 56.200 56.200 57.553 -1.353 RESID 50 (W): CB 30.400 30.400 29.901 0.499 RESID 50 (W): H 7.640 7.640 7.984 -0.344 RESID 51 (E): N 118.200 118.200 123.681 -5.481 RESID 51 (E): C 175.400 175.400 175.643 -0.243 RESID 51 (E): CA 54.300 54.300 54.741 -0.441 RESID 51 (E): CB 33.600 33.600 32.855 0.745 RESID 51 (E): H 8.650 8.650 9.306 -0.656 RESID 52 (T): N 112.200 112.200 113.657 -1.457 RESID 52 (T): C 174.800 174.800 174.520 0.280 RESID 52 (T): CA 62.000 62.000 60.659 1.341 RESID 52 (T): CB 70.000 70.000 70.492 -0.492 RESID 52 (T): H 8.450 8.450 8.296 0.154 RESID 53 (V): N 122.300 122.300 116.623 5.677 RESID 53 (V): HA 4.270 4.270 4.401 -0.131 RESID 53 (V): C 176.200 176.200 174.777 1.423 RESID 53 (V): CA 61.300 61.300 60.577 0.723 RESID 53 (V): CB 33.000 33.000 34.908 -1.909 RESID 53 (V): H 8.800 8.800 8.649 0.151 RESID 54 (G): N 115.400 115.400 109.425 5.975 RESID 54 (G): C 173.100 173.100 173.870 -0.770 RESID 54 (G): CA 44.900 44.900 45.113 -0.213 RESID 54 (G): H 8.830 8.830 8.308 0.522 RESID 55 (E): N 119.000 119.000 121.835 -2.835 RESID 55 (E): HA 4.720 4.720 5.028 -0.308 RESID 55 (E): CB 29.600 29.600 31.525 -1.925 RESID 55 (E): H 8.390 8.390 8.534 -0.144 RESID 56 (P): HA 4.420 4.420 4.103 0.317 RESID 56 (P): C 176.200 176.200 175.676 0.524 RESID 56 (P): CA 62.900 62.900 62.194 0.706 RESID 56 (P): CB 31.500 31.500 31.867 -0.367 RESID 57 (A): N 124.300 124.300 126.014 -1.714 RESID 57 (A): HA 4.630 4.630 4.508 0.122 RESID 57 (A): CA 51.300 51.300 51.791 -0.491 RESID 57 (A): CB 22.200 22.200 21.458 0.742 RESID 57 (A): H 9.580 9.580 8.556 1.024 RESID 58 (T): N 108.700 108.700 115.654 -6.954 RESID 58 (T): C 175.700 175.700 176.085 -0.385 RESID 58 (T): CA 62.200 62.200 62.190 0.011 RESID 58 (T): CB 70.600 70.600 70.011 0.589 RESID 58 (T): H 8.070 8.070 8.539 -0.469 RESID 59 (K): N 123.400 123.400 124.057 -0.657 RESID 59 (K): HA 3.170 3.170 3.393 -0.223 RESID 59 (K): C 178.100 178.100 178.374 -0.274 RESID 59 (K): CA 61.300 61.300 60.247 1.053 RESID 59 (K): CB 31.700 31.700 31.796 -0.096 RESID 59 (K): H 9.420 9.420 8.621 0.799 RESID 60 (Q): N 114.800 114.800 117.688 -2.888 RESID 60 (Q): HA 3.870 3.870 3.953 -0.083 RESID 60 (Q): C 178.600 178.600 178.460 0.140 RESID 60 (Q): CA 59.200 59.200 59.168 0.032 RESID 60 (Q): CB 28.100 28.100 28.248 -0.148 RESID 60 (Q): H 8.610 8.610 8.508 0.102 RESID 61 (Q): HA 4.030 4.030 4.080 -0.050 RESID 61 (Q): C 179.700 179.700 178.606 1.094 RESID 61 (Q): CA 58.900 58.900 58.380 0.520 RESID 61 (Q): CB 28.700 28.700 28.691 0.009 RESID 61 (Q): H 7.690 7.690 7.864 -0.174 RESID 62 (C): N 118.800 118.800 119.886 -1.086 RESID 62 (C): HA 3.890 3.890 4.111 -0.221 RESID 62 (C): C 176.400 176.400 176.658 -0.258 RESID 62 (C): CA 64.800 64.800 64.114 0.686 RESID 62 (C): CB 27.200 27.200 27.787 -0.587 RESID 62 (C): H 8.460 8.460 8.596 -0.136 RESID 63 (L): N 119.200 119.200 119.921 -0.721 RESID 63 (L): HA 3.890 3.890 4.081 -0.191 RESID 63 (L): CA 58.100 58.100 58.210 -0.110 RESID 63 (L): CB 40.900 40.900 40.528 0.372 RESID 63 (L): H 8.350 8.350 8.364 -0.014 RESID 64 (Q): N 119.000 119.000 119.593 -0.593 RESID 64 (Q): HA 4.030 4.030 3.881 0.149 RESID 64 (Q): C 178.400 178.400 178.222 0.178 RESID 64 (Q): CA 58.600 58.600 59.272 -0.672 RESID 64 (Q): CB 28.300 28.300 28.469 -0.169 RESID 64 (Q): H 7.910 7.910 8.204 -0.294 RESID 65 (R): N 120.000 120.000 119.926 0.074 RESID 65 (R): HA 4.000 4.000 4.117 -0.117 RESID 65 (R): CA 59.300 59.300 59.599 -0.299 RESID 65 (R): CB 29.900 29.900 30.089 -0.189 RESID 65 (R): H 7.940 7.940 8.046 -0.106 RESID 66 (I): HA 3.370 3.370 4.153 -0.783 RESID 66 (I): C 176.700 176.700 177.818 -1.118 RESID 66 (I): CA 65.500 65.500 64.016 1.484 RESID 66 (I): CB 37.900 37.900 37.634 0.266 RESID 67 (E): N 118.400 118.400 121.222 -2.822 RESID 67 (E): HA 3.950 3.950 4.122 -0.172 RESID 67 (E): C 178.600 178.600 179.071 -0.471 RESID 67 (E): CA 59.300 59.300 58.642 0.658 RESID 67 (E): CB 29.300 29.300 29.108 0.192 RESID 67 (E): H 7.600 7.600 8.473 -0.873 RESID 68 (Q): N 116.400 116.400 116.005 0.395 RESID 68 (Q): HA 4.120 4.120 4.222 -0.102 RESID 68 (Q): C 177.400 177.400 177.192 0.208 RESID 68 (Q): CA 57.600 57.600 56.476 1.124 RESID 68 (Q): CB 28.600 28.600 28.258 0.343 RESID 68 (Q): H 7.620 7.620 7.926 -0.306 RESID 69 (L): N 120.000 120.000 118.639 1.361 RESID 69 (L): HA 4.090 4.090 4.410 -0.320 RESID 69 (L): C 176.600 176.600 178.155 -1.555 RESID 69 (L): CA 56.800 56.800 56.533 0.267 RESID 69 (L): CB 41.900 41.900 42.822 -0.922 RESID 69 (L): H 7.900 7.900 7.616 0.284 RESID 70 (W): N 119.200 119.200 117.559 1.641 RESID 70 (W): C 177.100 177.100 179.132 -2.032 RESID 70 (W): CA 58.000 58.000 59.623 -1.623 RESID 70 (W): CB 29.300 29.300 29.724 -0.424 RESID 70 (W): H 8.120 8.120 8.274 -0.154 RESID 71 (T): N 114.500 114.500 114.709 -0.209 RESID 71 (T): HA 4.160 4.160 4.156 0.004 RESID 71 (T): C 174.700 174.700 175.130 -0.430 RESID 71 (T): CA 63.700 63.700 65.181 -1.481 RESID 71 (T): CB 69.500 69.500 68.521 0.979 RESID 71 (T): H 7.960 7.960 7.700 0.260 RESID 72 (D): N 120.700 120.700 120.059 0.641 RESID 72 (D): HA 4.560 4.560 4.307 0.253 RESID 72 (D): CA 55.000 55.000 56.103 -1.103 RESID 72 (D): CB 40.800 40.800 40.488 0.312 RESID 72 (D): H 8.140 8.140 7.946 0.194 RESID 74 (V): N 121.700 121.700 125.653 -3.953 RESID 74 (V): HA 4.340 4.340 4.458 -0.118 RESID 74 (V): CA 60.100 60.100 58.553 1.547 RESID 74 (V): CB 32.500 32.500 33.608 -1.108 RESID 74 (V): H 7.950 7.950 8.162 -0.212 RESID 75 (P): HA 4.380 4.380 4.614 -0.234 RESID 75 (P): CA 63.300 63.300 62.335 0.965 RESID 75 (P): CB 32.200 32.200 32.599 -0.399 RESID 76 (A): N 124.200 124.200 121.156 3.044 RESID 76 (A): HA 4.140 4.140 4.072 0.068 RESID 76 (A): C 178.400 178.400 179.846 -1.446 RESID 76 (A): CA 53.800 53.800 54.705 -0.905 RESID 76 (A): CB 18.700 18.700 18.172 0.529 RESID 76 (A): H 8.600 8.600 8.469 0.131 RESID 77 (S): N 112.900 112.900 114.614 -1.714 RESID 77 (S): HA 4.340 4.340 4.269 0.071 RESID 77 (S): C 175.200 175.200 176.456 -1.256 RESID 77 (S): CA 59.200 59.200 60.971 -1.770 RESID 77 (S): CB 63.200 63.200 62.854 0.346 RESID 77 (S): H 8.310 8.310 8.163 0.147 RESID 78 (V): N 121.700 121.700 121.413 0.287 RESID 78 (V): HA 4.020 4.020 3.730 0.290 RESID 78 (V): C 176.600 176.600 177.262 -0.662 RESID 78 (V): CA 63.400 63.400 65.691 -2.291 RESID 78 (V): CB 32.300 32.300 31.630 0.670 RESID 78 (V): H 7.810 7.810 8.183 -0.373 RESID 79 (R): N 121.900 121.900 118.811 3.089 RESID 79 (R): HA 4.160 4.160 4.081 0.079 RESID 79 (R): CA 57.300 57.300 59.605 -2.305 RESID 79 (R): CB 30.500 30.500 30.047 0.453 RESID 79 (R): H 8.100 8.100 7.904 0.196 RESID 80 (E): N 119.600 119.600 119.979 -0.379 RESID 80 (E): CB 30.000 30.000 29.336 0.664 RESID 80 (E): H 8.260 8.260 7.871 0.389 RESID 81 (H): HA 4.550 4.550 4.420 0.130 RESID 81 (H): C 175.600 175.600 176.188 -0.588 RESID 81 (H): CA 56.200 56.200 59.033 -2.833 RESID 81 (H): CB 30.400 30.400 30.205 0.195 RESID 82 (L): N 121.500 121.500 120.095 1.405 RESID 82 (L): HA 4.260 4.260 4.459 -0.199 RESID 82 (L): C 177.200 177.200 177.296 -0.096 RESID 82 (L): CA 55.600 55.600 55.486 0.114 RESID 82 (L): CB 42.100 42.100 42.669 -0.569 RESID 82 (L): H 8.120 8.120 7.276 0.844 RESID 83 (N): N 118.300 118.300 119.340 -1.040 RESID 83 (N): HA 4.640 4.640 4.523 0.117 RESID 83 (N): CA 53.500 53.500 54.253 -0.753 RESID 83 (N): CB 38.600 38.600 38.339 0.261 RESID 83 (N): H 8.400 8.400 8.203 0.197 RESID 85 (H): C 174.900 174.900 175.545 -0.645 RESID 85 (H): CA 56.300 56.300 54.715 1.585 RESID 85 (H): CB 30.600 30.600 29.871 0.729 RESID 86 (S): N 116.700 116.700 119.762 -3.062 RESID 86 (S): C 174.100 174.100 174.854 -0.754 RESID 86 (S): CA 58.400 58.400 59.706 -1.306 RESID 86 (S): CB 64.300 64.300 62.648 1.652 RESID 86 (S): H 8.220 8.220 8.594 -0.374 RESID 87 (G): N 110.400 110.400 111.288 -0.888 RESID 87 (G): CA 44.500 44.500 43.947 0.553 RESID 87 (G): H 8.310 8.310 7.918 0.392 RESID 88 (P): HA 4.370 4.370 4.438 -0.068 RESID 88 (P): C 177.400 177.400 176.618 0.782 RESID 88 (P): CA 63.200 63.200 62.160 1.040 RESID 88 (P): CB 32.000 32.000 31.998 0.001 RESID 89 (G): N 109.300 109.300 113.846 -4.546 RESID 89 (G): C 173.800 173.800 174.049 -0.249 RESID 89 (G): CA 45.200 45.200 44.557 0.643 RESID 89 (G): H 8.500 8.500 8.437 0.063 RESID 90 (I): N 119.600 119.600 114.582 5.018 RESID 90 (I): HA 4.080 4.080 4.918 -0.838 RESID 90 (I): C 175.400 175.400 174.662 0.738 RESID 90 (I): CA 61.000 61.000 60.057 0.943 RESID 90 (I): CB 38.900 38.900 39.211 -0.311 RESID 90 (I): H 7.910 7.910 7.068 0.842 RESID 91 (D): N 123.400 123.400 119.902 3.498 RESID 91 (D): HA 4.570 4.570 4.653 -0.083 RESID 91 (D): C 175.700 175.700 175.518 0.182 RESID 91 (D): CA 53.900 53.900 52.177 1.723 RESID 91 (D): CB 41.100 41.100 43.782 -2.682 RESID 91 (D): H 8.350 8.350 8.297 0.053 RESID 92 (Y): N 120.800 120.800 120.674 0.126 RESID 92 (Y): HA 4.460 4.460 4.533 -0.073 RESID 92 (Y): C 175.200 175.200 175.463 -0.263 RESID 92 (Y): CA 58.000 58.000 58.400 -0.400 RESID 92 (Y): CB 38.600 38.600 36.637 1.963 RESID 92 (Y): H 8.050 8.050 8.563 -0.513 RESID 93 (A): N 124.700 124.700 125.899 -1.199 RESID 93 (A): HA 4.300 4.300 4.480 -0.180 RESID 93 (A): C 177.100 177.100 176.530 0.570 RESID 93 (A): CA 52.400 52.400 50.760 1.640 RESID 93 (A): CB 19.300 19.300 20.603 -1.303 RESID 93 (A): H 8.170 8.170 7.993 0.177 RESID 94 (V): N 119.400 119.400 119.864 -0.464 RESID 94 (V): HA 4.050 4.050 3.936 0.114 RESID 94 (V): C 175.100 175.100 176.174 -1.074 RESID 94 (V): CA 62.400 62.400 62.485 -0.085 RESID 94 (V): CB 32.300 32.300 32.309 -0.009 RESID 94 (V): H 8.000 8.000 8.344 -0.344 N HA C CA CB H RESID 8 (H): ----- ----- 1.637 0.548 -0.163 ----- RESID 9 (M): 0.630 ----- -1.469 -0.366 -0.539 -0.198 RESID 10 (G): 2.096 ----- -0.081 0.160 ----- 0.189 RESID 11 (T): -4.671 -0.762 -0.082 0.155 0.088 -0.140 RESID 12 (L): 3.063 -0.336 0.865 2.540 -1.623 0.512 RESID 13 (E): 0.891 -0.251 0.240 0.966 -0.558 0.206 RESID 14 (A): 2.756 0.130 1.214 -0.782 0.135 -0.008 RESID 15 (Q): 3.729 0.104 0.122 -0.570 2.762 0.130 RESID 16 (T): 2.293 -0.111 -0.813 -0.870 -0.198 -0.613 RESID 17 (Q): 3.215 ----- -0.019 -0.734 3.825 0.060 RESID 18 (G): 0.910 ----- ----- 0.511 ----- 0.523 RESID 19 (P): ----- 0.053 0.184 0.240 -0.425 ----- RESID 20 (G): 0.464 ----- -0.208 -0.079 ----- 0.102 RESID 21 (S): 0.402 0.128 -0.861 0.259 -0.308 0.225 RESID 22 (M): 5.106 0.393 0.888 -0.947 1.236 0.078 RESID 23 (D): 4.037 -0.102 1.182 1.254 -1.349 0.656 RESID 24 (D): 0.105 0.033 0.321 -0.416 -1.468 -0.212 RESID 25 (E): -1.973 -0.212 -0.777 0.393 1.585 -0.110 RESID 26 (L): -3.388 0.149 -1.367 -0.390 0.669 0.141 RESID 27 (Y): 2.476 -0.074 -2.223 0.016 2.424 0.603 RESID 28 (F): -4.745 0.239 3.267 0.456 -0.779 0.224 RESID 29 (V): 0.725 -0.297 0.266 1.718 -0.748 0.379 RESID 30 (V): 0.404 0.012 -0.022 -0.905 -0.099 -0.334 RESID 31 (R): 2.230 0.431 ----- -1.782 0.795 -0.120 RESID 32 (N): ----- -0.449 1.814 -3.247 -3.838 ----- RESID 33 (N): -5.127 -0.026 0.484 0.226 -0.115 -1.190 RESID 34 (E): -0.350 -0.065 -1.139 -0.606 -0.556 -0.614 RESID 35 (G): -1.092 ----- -1.170 -0.081 ----- -0.866 RESID 36 (Q): -2.438 0.567 ----- -0.801 -0.395 -0.242 RESID 37 (Y): ----- ----- 0.683 0.521 2.454 ----- RESID 38 (S): -2.241 0.891 -0.028 0.308 -2.372 0.306 RESID 39 (V): -2.768 0.437 0.263 -1.004 -0.642 0.029 RESID 40 (W): -0.125 ----- 0.096 0.653 2.226 0.288 RESID 41 (M): 2.001 0.467 0.224 1.100 1.285 0.033 RESID 42 (D): -4.207 0.013 -0.601 -0.575 0.030 0.237 RESID 43 (G): -0.374 ----- -0.269 0.352 ----- -0.195 RESID 44 (R): -4.787 ----- 0.637 -1.004 1.468 -0.158 RESID 45 (S): -0.109 -0.110 -0.602 0.939 -0.351 0.318 RESID 46 (L): 1.016 -0.528 ----- 0.542 0.520 0.428 RESID 47 (P): ----- -0.314 -0.252 -0.351 -1.238 ----- RESID 48 (A): -0.120 -0.119 0.470 -0.546 -0.815 0.081 RESID 49 (G): -1.318 ----- -0.436 0.607 ----- 0.499 RESID 50 (W): -2.934 -0.122 -1.612 -1.353 0.499 -0.344 RESID 51 (E): -5.481 ----- -0.243 -0.441 0.745 -0.656 RESID 52 (T): -1.457 ----- 0.280 1.341 -0.492 0.154 RESID 53 (V): 5.677 -0.131 1.423 0.723 -1.909 0.151 RESID 54 (G): 5.975 ----- -0.770 -0.213 ----- 0.522 RESID 55 (E): -2.835 -0.308 ----- ----- -1.925 -0.144 RESID 56 (P): ----- 0.317 0.524 0.706 -0.367 ----- RESID 57 (A): -1.714 0.122 ----- -0.491 0.742 1.024 RESID 58 (T): -6.954 ----- -0.385 0.011 0.589 -0.469 RESID 59 (K): -0.657 -0.223 -0.274 1.053 -0.096 0.799 RESID 60 (Q): -2.888 -0.083 0.140 0.032 -0.148 0.102 RESID 61 (Q): ----- -0.050 1.094 0.520 0.009 -0.174 RESID 62 (C): -1.086 -0.221 -0.258 0.686 -0.587 -0.136 RESID 63 (L): -0.721 -0.191 ----- -0.110 0.372 -0.014 RESID 64 (Q): -0.593 0.149 0.178 -0.672 -0.169 -0.294 RESID 65 (R): 0.074 -0.117 ----- -0.299 -0.189 -0.106 RESID 66 (I): ----- -0.783 -1.118 1.484 0.266 ----- RESID 67 (E): -2.822 -0.172 -0.471 0.658 0.192 -0.873 RESID 68 (Q): 0.395 -0.102 0.208 1.124 0.343 -0.306 RESID 69 (L): 1.361 -0.320 -1.555 0.267 -0.922 0.284 RESID 70 (W): 1.641 ----- -2.032 -1.623 -0.424 -0.154 RESID 71 (T): -0.209 0.004 -0.430 -1.481 0.979 0.260 RESID 72 (D): 0.641 0.253 ----- -1.103 0.312 0.194 RESID 74 (V): -3.953 -0.118 ----- 1.547 -1.108 -0.212 RESID 75 (P): ----- -0.234 ----- 0.965 -0.399 ----- RESID 76 (A): 3.044 0.068 -1.446 -0.905 0.529 0.131 RESID 77 (S): -1.714 0.071 -1.256 -1.770 0.346 0.147 RESID 78 (V): 0.287 0.290 -0.662 -2.291 0.670 -0.373 RESID 79 (R): 3.089 0.079 ----- -2.305 0.453 0.196 RESID 80 (E): -0.379 ----- ----- ----- 0.664 0.389 RESID 81 (H): ----- 0.130 -0.588 -2.833 0.195 ----- RESID 82 (L): 1.405 -0.199 -0.096 0.114 -0.569 0.844 RESID 83 (N): -1.040 0.117 ----- -0.753 0.261 0.197 RESID 85 (H): ----- ----- -0.645 1.585 0.729 ----- RESID 86 (S): -3.062 ----- -0.754 -1.306 1.652 -0.374 RESID 87 (G): -0.888 ----- ----- 0.553 ----- 0.392 RESID 88 (P): ----- -0.068 0.782 1.040 0.001 ----- RESID 89 (G): -4.546 ----- -0.249 0.643 ----- 0.063 RESID 90 (I): 5.018 -0.838 0.738 0.943 -0.311 0.842 RESID 91 (D): 3.498 -0.083 0.182 1.723 -2.682 0.053 RESID 92 (Y): 0.126 -0.073 -0.263 -0.400 1.963 -0.513 RESID 93 (A): -1.199 -0.180 0.570 1.640 -1.303 0.177 RESID 94 (V): -0.464 0.114 -1.074 -0.085 -0.009 -0.344 DATA CS_STAT_INFO N RMS: 2.778 ppm Count: 73 Average Difference: 0.228 +/- 2.788 ppm DATA CS_STAT_INFO HA RMS: 0.317 ppm Count: 82 Average Difference: 0.009 +/- 0.318 ppm DATA CS_STAT_INFO C RMS: 0.935 ppm Count: 70 Average Difference: 0.109 +/- 0.935 ppm DATA CS_STAT_INFO CA RMS: 1.068 ppm Count: 84 Average Difference: 0.040 +/- 1.074 ppm DATA CS_STAT_INFO CB RMS: 1.213 ppm Count: 77 Average Difference: -0.037 +/- 1.221 ppm DATA CS_STAT_INFO HN RMS: 0.409 ppm Count: 74 Average Difference: -0.036 +/- 0.410 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 3.960 3.960 4.147 -0.187 RESID 2 (A): CA 51.700 51.700 53.890 -2.190 RESID 2 (A): CB 19.700 19.700 18.335 1.365 RESID 8 (H): C 175.200 175.200 175.299 -0.099 RESID 8 (H): CA 56.600 56.600 56.844 -0.244 RESID 8 (H): CB 30.800 30.800 31.070 -0.270 RESID 9 (M): N 121.800 121.800 119.141 2.659 RESID 9 (M): C 176.400 176.400 174.613 1.787 RESID 9 (M): CA 55.800 55.800 55.936 -0.136 RESID 9 (M): CB 32.800 32.800 32.800 0.000 RESID 9 (M): H 8.470 8.470 8.149 0.321 RESID 10 (G): N 109.800 109.800 112.014 -2.214 RESID 10 (G): C 174.100 174.100 174.028 0.072 RESID 10 (G): CA 45.300 45.300 45.354 -0.054 RESID 10 (G): H 8.490 8.490 8.648 -0.158 RESID 11 (T): N 113.600 113.600 115.777 -2.177 RESID 11 (T): HA 3.710 3.710 4.466 -0.756 RESID 11 (T): C 174.600 174.600 175.054 -0.454 RESID 11 (T): CA 62.400 62.400 61.733 0.668 RESID 11 (T): CB 70.100 70.100 70.021 0.079 RESID 11 (T): H 8.100 8.100 8.035 0.065 RESID 12 (L): N 123.900 123.900 124.691 -0.791 RESID 12 (L): HA 4.300 4.300 4.351 -0.051 RESID 12 (L): C 177.400 177.400 177.187 0.213 RESID 12 (L): CA 55.600 55.600 56.871 -1.271 RESID 12 (L): CB 42.100 42.100 42.090 0.010 RESID 12 (L): H 8.350 8.350 8.627 -0.277 RESID 13 (E): N 121.300 121.300 117.612 3.688 RESID 13 (E): HA 4.190 4.190 4.678 -0.488 RESID 13 (E): C 176.200 176.200 175.360 0.840 RESID 13 (E): CA 56.900 56.900 55.263 1.637 RESID 13 (E): CB 30.000 30.000 32.488 -2.488 RESID 13 (E): H 8.420 8.420 8.183 0.237 RESID 14 (A): N 124.100 124.100 120.752 3.348 RESID 14 (A): HA 4.260 4.260 4.668 -0.408 RESID 14 (A): C 177.700 177.700 176.115 1.585 RESID 14 (A): CA 52.700 52.700 51.766 0.934 RESID 14 (A): CB 19.100 19.100 20.504 -1.404 RESID 14 (A): H 8.260 8.260 8.151 0.109 RESID 15 (Q): N 119.100 119.100 120.341 -1.241 RESID 15 (Q): HA 4.360 4.360 4.458 -0.098 RESID 15 (Q): C 176.200 176.200 175.513 0.687 RESID 15 (Q): CA 55.900 55.900 55.241 0.659 RESID 15 (Q): CB 29.300 29.300 27.739 1.561 RESID 15 (Q): H 8.340 8.340 8.493 -0.153 RESID 16 (T): N 114.600 114.600 116.156 -1.556 RESID 16 (T): HA 4.320 4.320 4.179 0.141 RESID 16 (T): C 174.300 174.300 174.511 -0.211 RESID 16 (T): CA 61.900 61.900 62.245 -0.345 RESID 16 (T): CB 69.700 69.700 68.532 1.168 RESID 16 (T): H 8.160 8.160 8.259 -0.099 RESID 17 (Q): N 122.200 122.200 125.468 -3.268 RESID 17 (Q): C 175.800 175.800 174.770 1.030 RESID 17 (Q): CA 55.900 55.900 54.234 1.666 RESID 17 (Q): CB 29.600 29.600 31.321 -1.721 RESID 17 (Q): H 8.410 8.410 8.238 0.172 RESID 18 (G): N 110.100 110.100 106.401 3.699 RESID 18 (G): CA 44.600 44.600 44.335 0.265 RESID 18 (G): H 8.340 8.340 8.287 0.053 RESID 19 (P): HA 4.430 4.430 4.395 0.035 RESID 19 (P): C 177.500 177.500 177.335 0.165 RESID 19 (P): CA 63.500 63.500 62.952 0.548 RESID 19 (P): CB 32.100 32.100 31.659 0.441 RESID 20 (G): N 109.600 109.600 112.967 -3.367 RESID 20 (G): C 174.000 174.000 174.004 -0.004 RESID 20 (G): CA 45.200 45.200 44.605 0.595 RESID 20 (G): H 8.620 8.620 8.597 0.023 RESID 21 (S): N 115.300 115.300 119.457 -4.157 RESID 21 (S): HA 4.460 4.460 4.374 0.086 RESID 21 (S): C 174.700 174.700 175.441 -0.741 RESID 21 (S): CA 58.400 58.400 57.812 0.588 RESID 21 (S): CB 64.000 64.000 63.175 0.825 RESID 21 (S): H 8.240 8.240 8.199 0.041 RESID 22 (M): N 122.000 122.000 125.504 -3.504 RESID 22 (M): HA 4.530 4.530 4.807 -0.277 RESID 22 (M): C 176.000 176.000 175.685 0.315 RESID 22 (M): CA 55.700 55.700 54.138 1.562 RESID 22 (M): CB 32.600 32.600 31.161 1.439 RESID 22 (M): H 8.570 8.570 8.168 0.402 RESID 23 (D): N 120.600 120.600 121.312 -0.712 RESID 23 (D): HA 4.630 4.630 4.471 0.159 RESID 23 (D): C 175.700 175.700 176.396 -0.696 RESID 23 (D): CA 54.800 54.800 56.667 -1.867 RESID 23 (D): CB 41.000 41.000 41.037 -0.037 RESID 23 (D): H 8.330 8.330 8.100 0.230 RESID 24 (D): N 119.800 119.800 117.766 2.034 RESID 24 (D): HA 4.660 4.660 4.908 -0.248 RESID 24 (D): C 175.800 175.800 175.735 0.065 RESID 24 (D): CA 54.100 54.100 52.643 1.457 RESID 24 (D): CB 41.300 41.300 42.883 -1.583 RESID 24 (D): H 8.250 8.250 7.786 0.464 RESID 25 (E): N 120.600 120.600 123.143 -2.543 RESID 25 (E): HA 4.220 4.220 4.310 -0.090 RESID 25 (E): C 175.200 175.200 176.304 -1.104 RESID 25 (E): CA 56.400 56.400 56.489 -0.089 RESID 25 (E): CB 30.500 30.500 30.520 -0.020 RESID 25 (E): H 8.190 8.190 8.670 -0.480 RESID 26 (L): N 121.500 121.500 119.767 1.733 RESID 26 (L): HA 4.540 4.540 4.151 0.389 RESID 26 (L): C 175.200 175.200 176.316 -1.116 RESID 26 (L): CA 54.000 54.000 55.350 -1.350 RESID 26 (L): CB 43.700 43.700 40.855 2.845 RESID 26 (L): H 8.270 8.270 8.474 -0.204 RESID 27 (Y): N 119.400 119.400 119.039 0.361 RESID 27 (Y): HA 4.970 4.970 5.253 -0.283 RESID 27 (Y): C 173.100 173.100 174.990 -1.890 RESID 27 (Y): CA 56.700 56.700 56.938 -0.238 RESID 27 (Y): CB 43.900 43.900 43.110 0.790 RESID 27 (Y): H 9.250 9.250 8.893 0.357 RESID 28 (F): N 114.700 114.700 119.521 -4.821 RESID 28 (F): HA 5.070 5.070 4.835 0.235 RESID 28 (F): C 178.100 178.100 174.226 3.874 RESID 28 (F): CA 57.100 57.100 56.216 0.884 RESID 28 (F): CB 42.500 42.500 43.703 -1.203 RESID 28 (F): H 9.510 9.510 9.336 0.174 RESID 29 (V): N 121.100 121.100 123.160 -2.060 RESID 29 (V): HA 4.480 4.480 4.673 -0.193 RESID 29 (V): C 175.200 175.200 174.879 0.321 RESID 29 (V): CA 64.000 64.000 62.418 1.582 RESID 29 (V): CB 31.900 31.900 32.089 -0.189 RESID 29 (V): H 9.110 9.110 8.766 0.344 RESID 30 (V): N 119.800 119.800 122.195 -2.395 RESID 30 (V): HA 5.550 5.550 5.521 0.029 RESID 30 (V): C 173.800 173.800 174.065 -0.265 RESID 30 (V): CA 58.000 58.000 59.043 -1.043 RESID 30 (V): CB 36.100 36.100 36.431 -0.331 RESID 30 (V): H 8.890 8.890 9.144 -0.254 RESID 31 (R): N 119.700 119.700 116.655 3.045 RESID 31 (R): HA 5.190 5.190 4.768 0.422 RESID 31 (R): CA 53.500 53.500 55.204 -1.704 RESID 31 (R): CB 34.100 34.100 33.148 0.952 RESID 31 (R): H 8.980 8.980 8.993 -0.013 RESID 32 (N): HA 4.240 4.240 4.788 -0.548 RESID 32 (N): C 176.600 176.600 174.751 1.849 RESID 32 (N): CA 49.700 49.700 52.542 -2.842 RESID 32 (N): CB 36.700 36.700 40.453 -3.753 RESID 33 (N): N 114.800 114.800 119.818 -5.018 RESID 33 (N): HA 4.290 4.290 4.294 -0.004 RESID 33 (N): C 175.600 175.600 175.125 0.475 RESID 33 (N): CA 55.500 55.500 55.194 0.306 RESID 33 (N): CB 37.800 37.800 37.947 -0.147 RESID 33 (N): H 7.760 7.760 8.913 -1.153 RESID 34 (E): N 116.900 116.900 117.130 -0.230 RESID 34 (E): HA 4.310 4.310 4.331 -0.021 RESID 34 (E): C 176.200 176.200 177.134 -0.934 RESID 34 (E): CA 55.900 55.900 56.434 -0.534 RESID 34 (E): CB 29.500 29.500 29.803 -0.303 RESID 34 (E): H 7.340 7.340 8.020 -0.680 RESID 35 (G): N 107.000 107.000 107.955 -0.955 RESID 35 (G): C 173.400 173.400 173.793 -0.393 RESID 35 (G): CA 45.400 45.400 45.480 -0.080 RESID 35 (G): H 7.720 7.720 8.454 -0.734 RESID 36 (Q): N 117.700 117.700 117.171 0.529 RESID 36 (Q): HA 4.280 4.280 3.030 1.250 RESID 36 (Q): CA 54.500 54.500 53.948 0.552 RESID 36 (Q): CB 29.500 29.500 30.180 -0.680 RESID 36 (Q): H 7.570 7.570 7.310 0.260 RESID 37 (Y): C 176.300 176.300 175.149 1.151 RESID 37 (Y): CA 57.500 57.500 57.706 -0.206 RESID 37 (Y): CB 42.800 42.800 40.026 2.774 RESID 38 (S): N 114.700 114.700 116.552 -1.852 RESID 38 (S): HA 5.770 5.770 4.908 0.862 RESID 38 (S): C 173.100 173.100 172.734 0.366 RESID 38 (S): CA 57.300 57.300 57.224 0.076 RESID 38 (S): CB 64.400 64.400 66.462 -2.062 RESID 38 (S): H 9.230 9.230 8.950 0.280 RESID 39 (V): N 114.000 114.000 116.406 -2.406 RESID 39 (V): HA 5.700 5.700 5.314 0.387 RESID 39 (V): C 175.200 175.200 174.518 0.682 RESID 39 (V): CA 59.900 59.900 60.428 -0.528 RESID 39 (V): CB 34.800 34.800 35.937 -1.137 RESID 39 (V): H 8.430 8.430 8.555 -0.125 RESID 40 (W): N 126.600 126.600 125.950 0.650 RESID 40 (W): C 174.000 174.000 173.961 0.039 RESID 40 (W): CA 56.500 56.500 55.984 0.516 RESID 40 (W): CB 35.700 35.700 33.980 1.720 RESID 40 (W): H 9.590 9.590 9.423 0.167 RESID 41 (M): N 127.700 127.700 125.750 1.950 RESID 41 (M): HA 3.470 3.470 3.579 -0.109 RESID 41 (M): C 175.000 175.000 174.776 0.224 RESID 41 (M): CA 56.900 56.900 55.014 1.886 RESID 41 (M): CB 33.800 33.800 33.386 0.414 RESID 41 (M): H 7.860 7.860 7.803 0.057 RESID 42 (D): N 123.400 123.400 125.899 -2.499 RESID 42 (D): HA 4.520 4.520 4.401 0.119 RESID 42 (D): C 176.800 176.800 177.323 -0.523 RESID 42 (D): CA 55.500 55.500 56.066 -0.566 RESID 42 (D): CB 41.500 41.500 41.961 -0.461 RESID 42 (D): H 8.290 8.290 8.311 -0.021 RESID 43 (G): N 113.300 113.300 108.887 4.413 RESID 43 (G): C 174.000 174.000 173.454 0.546 RESID 43 (G): CA 45.300 45.300 45.271 0.029 RESID 43 (G): H 8.350 8.350 8.676 -0.326 RESID 44 (R): N 119.600 119.600 118.555 1.045 RESID 44 (R): C 176.600 176.600 175.002 1.598 RESID 44 (R): CA 54.800 54.800 54.492 0.308 RESID 44 (R): CB 31.500 31.500 31.939 -0.439 RESID 44 (R): H 7.560 7.560 8.131 -0.571 RESID 45 (S): N 121.000 121.000 119.829 1.171 RESID 45 (S): HA 4.310 4.310 4.844 -0.534 RESID 45 (S): C 174.300 174.300 174.266 0.034 RESID 45 (S): CA 59.400 59.400 57.784 1.616 RESID 45 (S): CB 63.200 63.200 64.251 -1.051 RESID 45 (S): H 8.830 8.830 8.568 0.262 RESID 46 (L): N 127.900 127.900 123.739 4.161 RESID 46 (L): HA 3.850 3.850 4.300 -0.450 RESID 46 (L): CA 53.000 53.000 52.356 0.644 RESID 46 (L): CB 42.200 42.200 41.799 0.401 RESID 46 (L): H 8.610 8.610 8.290 0.320 RESID 47 (P): HA 4.180 4.180 4.504 -0.324 RESID 47 (P): C 175.700 175.700 175.952 -0.252 RESID 47 (P): CA 61.800 61.800 62.066 -0.266 RESID 47 (P): CB 31.100 31.100 32.332 -1.232 RESID 48 (A): N 123.600 123.600 123.046 0.554 RESID 48 (A): HA 4.100 4.100 4.186 -0.086 RESID 48 (A): C 178.800 178.800 178.347 0.453 RESID 48 (A): CA 53.500 53.500 54.090 -0.590 RESID 48 (A): CB 18.200 18.200 19.050 -0.850 RESID 48 (A): H 8.260 8.260 8.205 0.055 RESID 49 (G): N 110.200 110.200 111.032 -0.832 RESID 49 (G): C 173.800 173.800 174.334 -0.534 RESID 49 (G): CA 45.100 45.100 44.534 0.566 RESID 49 (G): H 8.720 8.720 8.223 0.497 RESID 50 (W): N 119.900 119.900 122.394 -2.494 RESID 50 (W): HA 4.670 4.670 4.895 -0.225 RESID 50 (W): C 174.900 174.900 175.921 -1.021 RESID 50 (W): CA 56.200 56.200 57.197 -0.996 RESID 50 (W): CB 30.400 30.400 30.350 0.050 RESID 50 (W): H 7.640 7.640 7.944 -0.304 RESID 51 (E): N 118.200 118.200 121.688 -3.488 RESID 51 (E): C 175.400 175.400 175.522 -0.122 RESID 51 (E): CA 54.300 54.300 54.607 -0.307 RESID 51 (E): CB 33.600 33.600 32.824 0.776 RESID 51 (E): H 8.650 8.650 9.146 -0.496 RESID 52 (T): N 112.200 112.200 113.385 -1.185 RESID 52 (T): C 174.800 174.800 174.265 0.535 RESID 52 (T): CA 62.000 62.000 60.396 1.604 RESID 52 (T): CB 70.000 70.000 71.384 -1.384 RESID 52 (T): H 8.450 8.450 8.285 0.165 RESID 53 (V): N 122.300 122.300 112.783 9.517 RESID 53 (V): HA 4.270 4.270 4.284 -0.014 RESID 53 (V): C 176.200 176.200 174.675 1.525 RESID 53 (V): CA 61.300 61.300 61.545 -0.245 RESID 53 (V): CB 33.000 33.000 34.754 -1.754 RESID 53 (V): H 8.800 8.800 8.724 0.076 RESID 54 (G): N 115.400 115.400 111.018 4.382 RESID 54 (G): C 173.100 173.100 173.015 0.085 RESID 54 (G): CA 44.900 44.900 45.031 -0.131 RESID 54 (G): H 8.830 8.830 8.363 0.467 RESID 55 (E): N 119.000 119.000 122.768 -3.768 RESID 55 (E): HA 4.720 4.720 4.895 -0.175 RESID 55 (E): CB 29.600 29.600 31.694 -2.094 RESID 55 (E): H 8.390 8.390 8.362 0.028 RESID 56 (P): HA 4.420 4.420 3.943 0.477 RESID 56 (P): C 176.200 176.200 175.857 0.343 RESID 56 (P): CA 62.900 62.900 62.774 0.126 RESID 56 (P): CB 31.500 31.500 31.198 0.302 RESID 57 (A): N 124.300 124.300 128.158 -3.858 RESID 57 (A): HA 4.630 4.630 4.552 0.078 RESID 57 (A): CA 51.300 51.300 51.298 0.002 RESID 57 (A): CB 22.200 22.200 21.688 0.512 RESID 57 (A): H 9.580 9.580 8.504 1.076 RESID 58 (T): N 108.700 108.700 115.416 -6.716 RESID 58 (T): C 175.700 175.700 176.570 -0.870 RESID 58 (T): CA 62.200 62.200 62.565 -0.365 RESID 58 (T): CB 70.600 70.600 69.826 0.774 RESID 58 (T): H 8.070 8.070 8.339 -0.269 RESID 59 (K): N 123.400 123.400 126.365 -2.965 RESID 59 (K): HA 3.170 3.170 3.424 -0.254 RESID 59 (K): C 178.100 178.100 178.301 -0.201 RESID 59 (K): CA 61.300 61.300 60.079 1.221 RESID 59 (K): CB 31.700 31.700 31.761 -0.061 RESID 59 (K): H 9.420 9.420 8.762 0.658 RESID 60 (Q): N 114.800 114.800 117.952 -3.152 RESID 60 (Q): HA 3.870 3.870 3.927 -0.057 RESID 60 (Q): C 178.600 178.600 178.648 -0.048 RESID 60 (Q): CA 59.200 59.200 59.016 0.184 RESID 60 (Q): CB 28.100 28.100 28.318 -0.218 RESID 60 (Q): H 8.610 8.610 8.213 0.397 RESID 61 (Q): HA 4.030 4.030 4.103 -0.073 RESID 61 (Q): C 179.700 179.700 178.396 1.304 RESID 61 (Q): CA 58.900 58.900 58.263 0.637 RESID 61 (Q): CB 28.700 28.700 28.349 0.351 RESID 61 (Q): H 7.690 7.690 7.952 -0.262 RESID 62 (C): N 118.800 118.800 119.999 -1.199 RESID 62 (C): HA 3.890 3.890 4.098 -0.208 RESID 62 (C): C 176.400 176.400 176.789 -0.389 RESID 62 (C): CA 64.800 64.800 64.003 0.797 RESID 62 (C): CB 27.200 27.200 27.694 -0.494 RESID 62 (C): H 8.460 8.460 8.363 0.097 RESID 63 (L): N 119.200 119.200 119.466 -0.266 RESID 63 (L): HA 3.890 3.890 4.095 -0.205 RESID 63 (L): CA 58.100 58.100 58.044 0.056 RESID 63 (L): CB 40.900 40.900 40.588 0.312 RESID 63 (L): H 8.350 8.350 8.472 -0.122 RESID 64 (Q): N 119.000 119.000 120.133 -1.133 RESID 64 (Q): HA 4.030 4.030 3.799 0.231 RESID 64 (Q): C 178.400 178.400 177.781 0.619 RESID 64 (Q): CA 58.600 58.600 59.367 -0.767 RESID 64 (Q): CB 28.300 28.300 28.454 -0.154 RESID 64 (Q): H 7.910 7.910 7.726 0.184 RESID 65 (R): N 120.000 120.000 119.841 0.159 RESID 65 (R): HA 4.000 4.000 4.007 -0.007 RESID 65 (R): CA 59.300 59.300 59.480 -0.180 RESID 65 (R): CB 29.900 29.900 30.105 -0.205 RESID 65 (R): H 7.940 7.940 7.963 -0.023 RESID 66 (I): HA 3.370 3.370 3.785 -0.415 RESID 66 (I): C 176.700 176.700 177.802 -1.102 RESID 66 (I): CA 65.500 65.500 64.559 0.941 RESID 66 (I): CB 37.900 37.900 37.526 0.374 RESID 67 (E): N 118.400 118.400 120.594 -2.194 RESID 67 (E): HA 3.950 3.950 4.132 -0.182 RESID 67 (E): C 178.600 178.600 179.322 -0.722 RESID 67 (E): CA 59.300 59.300 59.131 0.169 RESID 67 (E): CB 29.300 29.300 28.827 0.473 RESID 67 (E): H 7.600 7.600 8.414 -0.814 RESID 68 (Q): N 116.400 116.400 115.457 0.943 RESID 68 (Q): HA 4.120 4.120 4.115 0.005 RESID 68 (Q): C 177.400 177.400 177.288 0.112 RESID 68 (Q): CA 57.600 57.600 57.031 0.569 RESID 68 (Q): CB 28.600 28.600 28.739 -0.139 RESID 68 (Q): H 7.620 7.620 8.244 -0.624 RESID 69 (L): N 120.000 120.000 117.259 2.741 RESID 69 (L): HA 4.090 4.090 4.390 -0.300 RESID 69 (L): C 176.600 176.600 177.700 -1.100 RESID 69 (L): CA 56.800 56.800 56.232 0.568 RESID 69 (L): CB 41.900 41.900 42.370 -0.470 RESID 69 (L): H 7.900 7.900 7.233 0.667 RESID 70 (W): N 119.200 119.200 119.418 -0.218 RESID 70 (W): C 177.100 177.100 177.434 -0.334 RESID 70 (W): CA 58.000 58.000 58.948 -0.948 RESID 70 (W): CB 29.300 29.300 32.224 -2.924 RESID 70 (W): H 8.120 8.120 8.287 -0.167 RESID 71 (T): N 114.500 114.500 113.886 0.614 RESID 71 (T): HA 4.160 4.160 4.252 -0.092 RESID 71 (T): C 174.700 174.700 174.826 -0.126 RESID 71 (T): CA 63.700 63.700 64.758 -1.058 RESID 71 (T): CB 69.500 69.500 68.480 1.020 RESID 71 (T): H 7.960 7.960 7.990 -0.030 RESID 72 (D): N 120.700 120.700 120.309 0.391 RESID 72 (D): HA 4.560 4.560 4.755 -0.195 RESID 72 (D): CA 55.000 55.000 56.431 -1.431 RESID 72 (D): CB 40.800 40.800 40.938 -0.138 RESID 72 (D): H 8.140 8.140 8.159 -0.019 RESID 74 (V): N 121.700 121.700 126.280 -4.580 RESID 74 (V): HA 4.340 4.340 4.606 -0.266 RESID 74 (V): CA 60.100 60.100 58.307 1.793 RESID 74 (V): CB 32.500 32.500 35.097 -2.597 RESID 74 (V): H 7.950 7.950 8.585 -0.635 RESID 75 (P): HA 4.380 4.380 4.841 -0.461 RESID 75 (P): CA 63.300 63.300 62.268 1.032 RESID 75 (P): CB 32.200 32.200 32.809 -0.609 RESID 76 (A): N 124.200 124.200 120.520 3.680 RESID 76 (A): HA 4.140 4.140 4.063 0.077 RESID 76 (A): C 178.400 178.400 179.768 -1.368 RESID 76 (A): CA 53.800 53.800 54.293 -0.493 RESID 76 (A): CB 18.700 18.700 17.937 0.763 RESID 76 (A): H 8.600 8.600 8.291 0.309 RESID 77 (S): N 112.900 112.900 113.552 -0.652 RESID 77 (S): HA 4.340 4.340 4.056 0.284 RESID 77 (S): C 175.200 175.200 176.159 -0.959 RESID 77 (S): CA 59.200 59.200 60.093 -0.893 RESID 77 (S): CB 63.200 63.200 62.736 0.464 RESID 77 (S): H 8.310 8.310 8.155 0.155 RESID 78 (V): N 121.700 121.700 121.661 0.039 RESID 78 (V): HA 4.020 4.020 3.659 0.361 RESID 78 (V): C 176.600 176.600 176.773 -0.173 RESID 78 (V): CA 63.400 63.400 66.058 -2.658 RESID 78 (V): CB 32.300 32.300 31.803 0.497 RESID 78 (V): H 7.810 7.810 7.549 0.261 RESID 79 (R): N 121.900 121.900 116.801 5.099 RESID 79 (R): HA 4.160 4.160 4.177 -0.017 RESID 79 (R): CA 57.300 57.300 58.716 -1.416 RESID 79 (R): CB 30.500 30.500 29.547 0.953 RESID 79 (R): H 8.100 8.100 7.575 0.525 RESID 80 (E): N 119.600 119.600 117.241 2.359 RESID 80 (E): CB 30.000 30.000 29.333 0.667 RESID 80 (E): H 8.260 8.260 7.575 0.685 RESID 81 (H): HA 4.550 4.550 4.585 -0.035 RESID 81 (H): C 175.600 175.600 176.062 -0.462 RESID 81 (H): CA 56.200 56.200 56.375 -0.175 RESID 81 (H): CB 30.400 30.400 31.963 -1.563 RESID 82 (L): N 121.500 121.500 119.196 2.304 RESID 82 (L): HA 4.260 4.260 4.403 -0.143 RESID 82 (L): C 177.200 177.200 176.163 1.037 RESID 82 (L): CA 55.600 55.600 54.402 1.198 RESID 82 (L): CB 42.100 42.100 43.069 -0.969 RESID 82 (L): H 8.120 8.120 8.193 -0.073 RESID 83 (N): N 118.300 118.300 116.480 1.820 RESID 83 (N): HA 4.640 4.640 4.820 -0.180 RESID 83 (N): CA 53.500 53.500 54.378 -0.878 RESID 83 (N): CB 38.600 38.600 39.890 -1.290 RESID 83 (N): H 8.400 8.400 8.380 0.020 RESID 85 (H): C 174.900 174.900 175.745 -0.845 RESID 85 (H): CA 56.300 56.300 57.842 -1.542 RESID 85 (H): CB 30.600 30.600 29.614 0.986 RESID 86 (S): N 116.700 116.700 113.877 2.823 RESID 86 (S): C 174.100 174.100 175.089 -0.989 RESID 86 (S): CA 58.400 58.400 58.127 0.274 RESID 86 (S): CB 64.300 64.300 62.710 1.590 RESID 86 (S): H 8.220 8.220 7.846 0.374 RESID 87 (G): N 110.400 110.400 110.969 -0.569 RESID 87 (G): CA 44.500 44.500 43.424 1.076 RESID 87 (G): H 8.310 8.310 7.507 0.803 RESID 88 (P): HA 4.370 4.370 4.416 -0.046 RESID 88 (P): C 177.400 177.400 175.849 1.551 RESID 88 (P): CA 63.200 63.200 63.311 -0.111 RESID 88 (P): CB 32.000 32.000 30.444 1.556 RESID 89 (G): N 109.300 109.300 107.563 1.737 RESID 89 (G): C 173.800 173.800 173.946 -0.146 RESID 89 (G): CA 45.200 45.200 45.611 -0.411 RESID 89 (G): H 8.500 8.500 8.057 0.443 RESID 90 (I): N 119.600 119.600 120.389 -0.789 RESID 90 (I): HA 4.080 4.080 3.827 0.253 RESID 90 (I): C 175.400 175.400 174.753 0.647 RESID 90 (I): CA 61.000 61.000 61.886 -0.886 RESID 90 (I): CB 38.900 38.900 36.193 2.707 RESID 90 (I): H 7.910 7.910 7.653 0.257 RESID 91 (D): N 123.400 123.400 120.325 3.075 RESID 91 (D): HA 4.570 4.570 4.448 0.122 RESID 91 (D): C 175.700 175.700 176.367 -0.667 RESID 91 (D): CA 53.900 53.900 53.048 0.852 RESID 91 (D): CB 41.100 41.100 38.631 2.469 RESID 91 (D): H 8.350 8.350 8.375 -0.025 RESID 92 (Y): N 120.800 120.800 117.770 3.030 RESID 92 (Y): HA 4.460 4.460 4.564 -0.104 RESID 92 (Y): C 175.200 175.200 174.463 0.737 RESID 92 (Y): CA 58.000 58.000 55.230 2.770 RESID 92 (Y): CB 38.600 38.600 36.106 2.494 RESID 92 (Y): H 8.050 8.050 7.602 0.448 RESID 93 (A): N 124.700 124.700 124.337 0.363 RESID 93 (A): HA 4.300 4.300 4.237 0.063 RESID 93 (A): C 177.100 177.100 176.824 0.276 RESID 93 (A): CA 52.400 52.400 52.275 0.125 RESID 93 (A): CB 19.300 19.300 18.610 0.690 RESID 93 (A): H 8.170 8.170 8.335 -0.165 RESID 94 (V): N 119.400 119.400 124.601 -5.201 RESID 94 (V): HA 4.050 4.050 4.169 -0.119 RESID 94 (V): C 175.100 175.100 175.534 -0.434 RESID 94 (V): CA 62.400 62.400 60.751 1.649 RESID 94 (V): CB 32.300 32.300 32.353 -0.053 RESID 94 (V): H 8.000 8.000 8.563 -0.563 N HA C CA CB H RESID 8 (H): ----- ----- -0.099 -0.244 -0.270 ----- RESID 9 (M): 2.659 ----- 1.787 -0.136 0.000 0.321 RESID 10 (G): -2.214 ----- 0.072 -0.054 ----- -0.158 RESID 11 (T): -2.177 -0.756 -0.454 0.668 0.079 0.065 RESID 12 (L): -0.791 -0.051 0.213 -1.271 0.010 -0.277 RESID 13 (E): 3.688 -0.488 0.840 1.637 -2.488 0.237 RESID 14 (A): 3.348 -0.408 1.585 0.934 -1.404 0.109 RESID 15 (Q): -1.241 -0.098 0.687 0.659 1.561 -0.153 RESID 16 (T): -1.556 0.141 -0.211 -0.345 1.168 -0.099 RESID 17 (Q): -3.268 ----- 1.030 1.666 -1.721 0.172 RESID 18 (G): 3.699 ----- ----- 0.265 ----- 0.053 RESID 19 (P): ----- 0.035 0.165 0.548 0.441 ----- RESID 20 (G): -3.367 ----- -0.004 0.595 ----- 0.023 RESID 21 (S): -4.157 0.086 -0.741 0.588 0.825 0.041 RESID 22 (M): -3.504 -0.277 0.315 1.562 1.439 0.402 RESID 23 (D): -0.712 0.159 -0.696 -1.867 -0.037 0.230 RESID 24 (D): 2.034 -0.248 0.065 1.457 -1.583 0.464 RESID 25 (E): -2.543 -0.090 -1.104 -0.089 -0.020 -0.480 RESID 26 (L): 1.733 0.389 -1.116 -1.350 2.845 -0.204 RESID 27 (Y): 0.361 -0.283 -1.890 -0.238 0.790 0.357 RESID 28 (F): -4.821 0.235 3.874 0.884 -1.203 0.174 RESID 29 (V): -2.060 -0.193 0.321 1.582 -0.189 0.344 RESID 30 (V): -2.395 0.029 -0.265 -1.043 -0.331 -0.254 RESID 31 (R): 3.045 0.422 ----- -1.704 0.952 -0.013 RESID 32 (N): ----- -0.548 1.849 -2.842 -3.753 ----- RESID 33 (N): -5.018 -0.004 0.475 0.306 -0.147 -1.153 RESID 34 (E): -0.230 -0.021 -0.934 -0.534 -0.303 -0.680 RESID 35 (G): -0.955 ----- -0.393 -0.080 ----- -0.734 RESID 36 (Q): 0.529 1.250 ----- 0.552 -0.680 0.260 RESID 37 (Y): ----- ----- 1.151 -0.206 2.774 ----- RESID 38 (S): -1.852 0.862 0.366 0.076 -2.062 0.280 RESID 39 (V): -2.406 0.387 0.682 -0.528 -1.137 -0.125 RESID 40 (W): 0.650 ----- 0.039 0.516 1.720 0.167 RESID 41 (M): 1.950 -0.109 0.224 1.886 0.414 0.057 RESID 42 (D): -2.499 0.119 -0.523 -0.566 -0.461 -0.021 RESID 43 (G): 4.413 ----- 0.546 0.029 ----- -0.326 RESID 44 (R): 1.045 ----- 1.598 0.308 -0.439 -0.571 RESID 45 (S): 1.171 -0.534 0.034 1.616 -1.051 0.262 RESID 46 (L): 4.161 -0.450 ----- 0.644 0.401 0.320 RESID 47 (P): ----- -0.324 -0.252 -0.266 -1.232 ----- RESID 48 (A): 0.554 -0.086 0.453 -0.590 -0.850 0.055 RESID 49 (G): -0.832 ----- -0.534 0.566 ----- 0.497 RESID 50 (W): -2.494 -0.225 -1.021 -0.996 0.050 -0.304 RESID 51 (E): -3.488 ----- -0.122 -0.307 0.776 -0.496 RESID 52 (T): -1.185 ----- 0.535 1.604 -1.384 0.165 RESID 53 (V): 9.517 -0.014 1.525 -0.245 -1.754 0.076 RESID 54 (G): 4.382 ----- 0.085 -0.131 ----- 0.467 RESID 55 (E): -3.768 -0.175 ----- ----- -2.094 0.028 RESID 56 (P): ----- 0.477 0.343 0.126 0.302 ----- RESID 57 (A): -3.858 0.078 ----- 0.002 0.512 1.076 RESID 58 (T): -6.716 ----- -0.870 -0.365 0.774 -0.269 RESID 59 (K): -2.965 -0.254 -0.201 1.221 -0.061 0.658 RESID 60 (Q): -3.152 -0.057 -0.048 0.184 -0.218 0.397 RESID 61 (Q): ----- -0.073 1.304 0.637 0.351 -0.262 RESID 62 (C): -1.199 -0.208 -0.389 0.797 -0.494 0.097 RESID 63 (L): -0.266 -0.205 ----- 0.056 0.312 -0.122 RESID 64 (Q): -1.133 0.231 0.619 -0.767 -0.154 0.184 RESID 65 (R): 0.159 -0.007 ----- -0.180 -0.205 -0.023 RESID 66 (I): ----- -0.415 -1.102 0.941 0.374 ----- RESID 67 (E): -2.194 -0.182 -0.722 0.169 0.473 -0.814 RESID 68 (Q): 0.943 0.005 0.112 0.569 -0.139 -0.624 RESID 69 (L): 2.741 -0.300 -1.100 0.568 -0.470 0.667 RESID 70 (W): -0.218 ----- -0.334 -0.948 -2.924 -0.167 RESID 71 (T): 0.614 -0.092 -0.126 -1.058 1.020 -0.030 RESID 72 (D): 0.391 -0.195 ----- -1.431 -0.138 -0.019 RESID 74 (V): -4.580 -0.266 ----- 1.793 -2.597 -0.635 RESID 75 (P): ----- -0.461 ----- 1.032 -0.609 ----- RESID 76 (A): 3.680 0.077 -1.368 -0.493 0.763 0.309 RESID 77 (S): -0.652 0.284 -0.959 -0.893 0.464 0.155 RESID 78 (V): 0.039 0.361 -0.173 -2.658 0.497 0.261 RESID 79 (R): 5.099 -0.017 ----- -1.416 0.953 0.525 RESID 80 (E): 2.359 ----- ----- ----- 0.667 0.685 RESID 81 (H): ----- -0.035 -0.462 -0.175 -1.563 ----- RESID 82 (L): 2.304 -0.143 1.037 1.198 -0.969 -0.073 RESID 83 (N): 1.820 -0.180 ----- -0.878 -1.290 0.020 RESID 85 (H): ----- ----- -0.845 -1.542 0.986 ----- RESID 86 (S): 2.823 ----- -0.989 0.274 1.590 0.374 RESID 87 (G): -0.569 ----- ----- 1.076 ----- 0.803 RESID 88 (P): ----- -0.046 1.551 -0.111 1.556 ----- RESID 89 (G): 1.737 ----- -0.146 -0.411 ----- 0.443 RESID 90 (I): -0.789 0.253 0.647 -0.886 2.707 0.257 RESID 91 (D): 3.075 0.122 -0.667 0.852 2.469 -0.025 RESID 92 (Y): 3.030 -0.104 0.737 2.770 2.494 0.448 RESID 93 (A): 0.363 0.063 0.276 0.125 0.690 -0.165 RESID 94 (V): -5.201 -0.119 -0.434 1.649 -0.053 -0.563 DATA CS_STAT_INFO N RMS: 2.929 ppm Count: 73 Average Difference: 0.177 +/- 2.944 ppm DATA CS_STAT_INFO HA RMS: 0.319 ppm Count: 82 Average Difference: 0.017 +/- 0.321 ppm DATA CS_STAT_INFO C RMS: 0.932 ppm Count: 70 Average Difference: -0.084 +/- 0.935 ppm DATA CS_STAT_INFO CA RMS: 1.059 ppm Count: 84 Average Difference: -0.061 +/- 1.064 ppm DATA CS_STAT_INFO CB RMS: 1.303 ppm Count: 77 Average Difference: 0.012 +/- 1.312 ppm DATA CS_STAT_INFO HN RMS: 0.399 ppm Count: 74 Average Difference: -0.043 +/- 0.399 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 3.960 3.960 4.328 -0.368 RESID 2 (A): CA 51.700 51.700 52.114 -0.414 RESID 2 (A): CB 19.700 19.700 17.787 1.913 RESID 8 (H): C 175.200 175.200 174.188 1.012 RESID 8 (H): CA 56.600 56.600 56.041 0.559 RESID 8 (H): CB 30.800 30.800 28.075 2.725 RESID 9 (M): N 121.800 121.800 118.558 3.242 RESID 9 (M): C 176.400 176.400 176.280 0.120 RESID 9 (M): CA 55.800 55.800 53.872 1.928 RESID 9 (M): CB 32.800 32.800 35.529 -2.729 RESID 9 (M): H 8.470 8.470 7.753 0.717 RESID 10 (G): N 109.800 109.800 107.973 1.827 RESID 10 (G): C 174.100 174.100 175.148 -1.048 RESID 10 (G): CA 45.300 45.300 44.566 0.733 RESID 10 (G): H 8.490 8.490 8.280 0.210 RESID 11 (T): N 113.600 113.600 114.098 -0.498 RESID 11 (T): HA 3.710 3.710 4.251 -0.541 RESID 11 (T): C 174.600 174.600 175.301 -0.701 RESID 11 (T): CA 62.400 62.400 64.537 -2.137 RESID 11 (T): CB 70.100 70.100 69.320 0.780 RESID 11 (T): H 8.100 8.100 8.567 -0.467 RESID 12 (L): N 123.900 123.900 118.516 5.384 RESID 12 (L): HA 4.300 4.300 4.554 -0.254 RESID 12 (L): C 177.400 177.400 175.848 1.552 RESID 12 (L): CA 55.600 55.600 55.501 0.099 RESID 12 (L): CB 42.100 42.100 42.774 -0.674 RESID 12 (L): H 8.350 8.350 7.568 0.782 RESID 13 (E): N 121.300 121.300 119.785 1.515 RESID 13 (E): HA 4.190 4.190 4.369 -0.179 RESID 13 (E): C 176.200 176.200 176.009 0.191 RESID 13 (E): CA 56.900 56.900 55.832 1.068 RESID 13 (E): CB 30.000 30.000 28.768 1.232 RESID 13 (E): H 8.420 8.420 8.619 -0.199 RESID 14 (A): N 124.100 124.100 123.509 0.591 RESID 14 (A): HA 4.260 4.260 4.184 0.076 RESID 14 (A): C 177.700 177.700 176.658 1.042 RESID 14 (A): CA 52.700 52.700 52.989 -0.289 RESID 14 (A): CB 19.100 19.100 18.868 0.232 RESID 14 (A): H 8.260 8.260 7.787 0.473 RESID 15 (Q): N 119.100 119.100 122.785 -3.685 RESID 15 (Q): HA 4.360 4.360 4.560 -0.200 RESID 15 (Q): C 176.200 176.200 175.529 0.671 RESID 15 (Q): CA 55.900 55.900 55.201 0.699 RESID 15 (Q): CB 29.300 29.300 30.181 -0.881 RESID 15 (Q): H 8.340 8.340 8.209 0.131 RESID 16 (T): N 114.600 114.600 118.157 -3.557 RESID 16 (T): HA 4.320 4.320 4.164 0.156 RESID 16 (T): C 174.300 174.300 174.998 -0.698 RESID 16 (T): CA 61.900 61.900 64.814 -2.914 RESID 16 (T): CB 69.700 69.700 69.281 0.419 RESID 16 (T): H 8.160 8.160 8.539 -0.379 RESID 17 (Q): N 122.200 122.200 118.306 3.894 RESID 17 (Q): C 175.800 175.800 174.173 1.627 RESID 17 (Q): CA 55.900 55.900 55.801 0.099 RESID 17 (Q): CB 29.600 29.600 30.738 -1.137 RESID 17 (Q): H 8.410 8.410 7.726 0.684 RESID 18 (G): N 110.100 110.100 112.110 -2.010 RESID 18 (G): CA 44.600 44.600 44.044 0.556 RESID 18 (G): H 8.340 8.340 8.444 -0.104 RESID 19 (P): HA 4.430 4.430 4.453 -0.023 RESID 19 (P): C 177.500 177.500 177.317 0.183 RESID 19 (P): CA 63.500 63.500 62.836 0.664 RESID 19 (P): CB 32.100 32.100 32.225 -0.125 RESID 20 (G): N 109.600 109.600 108.007 1.593 RESID 20 (G): C 174.000 174.000 173.421 0.579 RESID 20 (G): CA 45.200 45.200 44.685 0.515 RESID 20 (G): H 8.620 8.620 8.238 0.382 RESID 21 (S): N 115.300 115.300 116.514 -1.214 RESID 21 (S): HA 4.460 4.460 4.526 -0.066 RESID 21 (S): C 174.700 174.700 173.326 1.374 RESID 21 (S): CA 58.400 58.400 57.766 0.634 RESID 21 (S): CB 64.000 64.000 65.390 -1.390 RESID 21 (S): H 8.240 8.240 8.241 -0.001 RESID 22 (M): N 122.000 122.000 122.514 -0.514 RESID 22 (M): HA 4.530 4.530 4.620 -0.090 RESID 22 (M): C 176.000 176.000 175.302 0.698 RESID 22 (M): CA 55.700 55.700 55.394 0.306 RESID 22 (M): CB 32.600 32.600 33.116 -0.516 RESID 22 (M): H 8.570 8.570 9.028 -0.458 RESID 23 (D): N 120.600 120.600 118.216 2.384 RESID 23 (D): HA 4.630 4.630 4.249 0.381 RESID 23 (D): C 175.700 175.700 175.035 0.665 RESID 23 (D): CA 54.800 54.800 54.627 0.173 RESID 23 (D): CB 41.000 41.000 39.887 1.113 RESID 23 (D): H 8.330 8.330 8.601 -0.271 RESID 24 (D): N 119.800 119.800 118.640 1.160 RESID 24 (D): HA 4.660 4.660 4.515 0.145 RESID 24 (D): C 175.800 175.800 176.433 -0.633 RESID 24 (D): CA 54.100 54.100 55.000 -0.900 RESID 24 (D): CB 41.300 41.300 41.540 -0.240 RESID 24 (D): H 8.250 8.250 8.008 0.242 RESID 25 (E): N 120.600 120.600 119.572 1.028 RESID 25 (E): HA 4.220 4.220 4.301 -0.081 RESID 25 (E): C 175.200 175.200 176.040 -0.840 RESID 25 (E): CA 56.400 56.400 55.995 0.405 RESID 25 (E): CB 30.500 30.500 29.467 1.033 RESID 25 (E): H 8.190 8.190 8.600 -0.410 RESID 26 (L): N 121.500 121.500 125.451 -3.951 RESID 26 (L): HA 4.540 4.540 4.572 -0.032 RESID 26 (L): C 175.200 175.200 176.366 -1.166 RESID 26 (L): CA 54.000 54.000 53.852 0.148 RESID 26 (L): CB 43.700 43.700 41.844 1.856 RESID 26 (L): H 8.270 8.270 8.230 0.040 RESID 27 (Y): N 119.400 119.400 119.261 0.139 RESID 27 (Y): HA 4.970 4.970 5.209 -0.239 RESID 27 (Y): C 173.100 173.100 175.837 -2.737 RESID 27 (Y): CA 56.700 56.700 56.823 -0.123 RESID 27 (Y): CB 43.900 43.900 42.697 1.203 RESID 27 (Y): H 9.250 9.250 8.973 0.277 RESID 28 (F): N 114.700 114.700 120.826 -6.126 RESID 28 (F): HA 5.070 5.070 4.804 0.266 RESID 28 (F): C 178.100 178.100 174.342 3.758 RESID 28 (F): CA 57.100 57.100 56.844 0.256 RESID 28 (F): CB 42.500 42.500 43.780 -1.280 RESID 28 (F): H 9.510 9.510 9.418 0.092 RESID 29 (V): N 121.100 121.100 123.437 -2.337 RESID 29 (V): HA 4.480 4.480 4.820 -0.340 RESID 29 (V): C 175.200 175.200 175.078 0.122 RESID 29 (V): CA 64.000 64.000 62.275 1.725 RESID 29 (V): CB 31.900 31.900 31.767 0.133 RESID 29 (V): H 9.110 9.110 8.832 0.278 RESID 30 (V): N 119.800 119.800 123.759 -3.959 RESID 30 (V): HA 5.550 5.550 5.476 0.074 RESID 30 (V): C 173.800 173.800 174.222 -0.422 RESID 30 (V): CA 58.000 58.000 59.056 -1.056 RESID 30 (V): CB 36.100 36.100 36.289 -0.189 RESID 30 (V): H 8.890 8.890 9.170 -0.280 RESID 31 (R): N 119.700 119.700 116.740 2.960 RESID 31 (R): HA 5.190 5.190 4.834 0.356 RESID 31 (R): CA 53.500 53.500 55.264 -1.764 RESID 31 (R): CB 34.100 34.100 33.116 0.984 RESID 31 (R): H 8.980 8.980 9.078 -0.098 RESID 32 (N): HA 4.240 4.240 4.693 -0.453 RESID 32 (N): C 176.600 176.600 174.686 1.914 RESID 32 (N): CA 49.700 49.700 52.706 -3.006 RESID 32 (N): CB 36.700 36.700 40.487 -3.787 RESID 33 (N): N 114.800 114.800 119.787 -4.987 RESID 33 (N): HA 4.290 4.290 4.288 0.002 RESID 33 (N): C 175.600 175.600 175.127 0.473 RESID 33 (N): CA 55.500 55.500 55.176 0.324 RESID 33 (N): CB 37.800 37.800 37.942 -0.142 RESID 33 (N): H 7.760 7.760 8.900 -1.140 RESID 34 (E): N 116.900 116.900 116.865 0.035 RESID 34 (E): HA 4.310 4.310 4.335 -0.025 RESID 34 (E): C 176.200 176.200 177.180 -0.980 RESID 34 (E): CA 55.900 55.900 56.430 -0.530 RESID 34 (E): CB 29.500 29.500 29.866 -0.366 RESID 34 (E): H 7.340 7.340 7.982 -0.642 RESID 35 (G): N 107.000 107.000 108.045 -1.045 RESID 35 (G): C 173.400 173.400 174.583 -1.183 RESID 35 (G): CA 45.400 45.400 45.757 -0.357 RESID 35 (G): H 7.720 7.720 8.546 -0.826 RESID 36 (Q): N 117.700 117.700 120.443 -2.743 RESID 36 (Q): HA 4.280 4.280 3.944 0.336 RESID 36 (Q): CA 54.500 54.500 55.164 -0.664 RESID 36 (Q): CB 29.500 29.500 29.596 -0.096 RESID 36 (Q): H 7.570 7.570 7.799 -0.229 RESID 37 (Y): C 176.300 176.300 175.954 0.346 RESID 37 (Y): CA 57.500 57.500 57.501 -0.001 RESID 37 (Y): CB 42.800 42.800 41.033 1.766 RESID 38 (S): N 114.700 114.700 116.953 -2.253 RESID 38 (S): HA 5.770 5.770 4.974 0.796 RESID 38 (S): C 173.100 173.100 172.714 0.386 RESID 38 (S): CA 57.300 57.300 57.726 -0.426 RESID 38 (S): CB 64.400 64.400 66.170 -1.770 RESID 38 (S): H 9.230 9.230 8.985 0.245 RESID 39 (V): N 114.000 114.000 116.839 -2.839 RESID 39 (V): HA 5.700 5.700 5.594 0.106 RESID 39 (V): C 175.200 175.200 175.005 0.195 RESID 39 (V): CA 59.900 59.900 60.587 -0.688 RESID 39 (V): CB 34.800 34.800 35.323 -0.523 RESID 39 (V): H 8.430 8.430 8.441 -0.011 RESID 40 (W): N 126.600 126.600 127.634 -1.034 RESID 40 (W): C 174.000 174.000 174.266 -0.266 RESID 40 (W): CA 56.500 56.500 56.322 0.178 RESID 40 (W): CB 35.700 35.700 33.111 2.589 RESID 40 (W): H 9.590 9.590 9.114 0.476 RESID 41 (M): N 127.700 127.700 128.650 -0.950 RESID 41 (M): HA 3.470 3.470 3.730 -0.260 RESID 41 (M): C 175.000 175.000 175.298 -0.298 RESID 41 (M): CA 56.900 56.900 55.249 1.651 RESID 41 (M): CB 33.800 33.800 33.395 0.405 RESID 41 (M): H 7.860 7.860 8.156 -0.296 RESID 42 (D): N 123.400 123.400 123.490 -0.090 RESID 42 (D): HA 4.520 4.520 4.050 0.470 RESID 42 (D): C 176.800 176.800 176.844 -0.044 RESID 42 (D): CA 55.500 55.500 54.104 1.396 RESID 42 (D): CB 41.500 41.500 41.675 -0.175 RESID 42 (D): H 8.290 8.290 8.305 -0.015 RESID 43 (G): N 113.300 113.300 105.494 7.806 RESID 43 (G): C 174.000 174.000 174.652 -0.652 RESID 43 (G): CA 45.300 45.300 45.453 -0.153 RESID 43 (G): H 8.350 8.350 8.589 -0.239 RESID 44 (R): N 119.600 119.600 121.326 -1.726 RESID 44 (R): C 176.600 176.600 175.357 1.243 RESID 44 (R): CA 54.800 54.800 54.945 -0.145 RESID 44 (R): CB 31.500 31.500 31.405 0.095 RESID 44 (R): H 7.560 7.560 7.836 -0.276 RESID 45 (S): N 121.000 121.000 115.478 5.522 RESID 45 (S): HA 4.310 4.310 4.777 -0.467 RESID 45 (S): C 174.300 174.300 173.884 0.416 RESID 45 (S): CA 59.400 59.400 57.777 1.623 RESID 45 (S): CB 63.200 63.200 64.615 -1.415 RESID 45 (S): H 8.830 8.830 8.474 0.356 RESID 46 (L): N 127.900 127.900 125.846 2.054 RESID 46 (L): HA 3.850 3.850 3.896 -0.046 RESID 46 (L): CA 53.000 53.000 53.522 -0.522 RESID 46 (L): CB 42.200 42.200 41.365 0.835 RESID 46 (L): H 8.610 8.610 8.201 0.409 RESID 47 (P): HA 4.180 4.180 4.326 -0.146 RESID 47 (P): C 175.700 175.700 176.345 -0.645 RESID 47 (P): CA 61.800 61.800 62.674 -0.874 RESID 47 (P): CB 31.100 31.100 32.339 -1.239 RESID 48 (A): N 123.600 123.600 123.580 0.020 RESID 48 (A): HA 4.100 4.100 4.191 -0.091 RESID 48 (A): C 178.800 178.800 178.603 0.197 RESID 48 (A): CA 53.500 53.500 53.811 -0.311 RESID 48 (A): CB 18.200 18.200 18.837 -0.637 RESID 48 (A): H 8.260 8.260 8.247 0.013 RESID 49 (G): N 110.200 110.200 112.151 -1.951 RESID 49 (G): C 173.800 173.800 174.058 -0.258 RESID 49 (G): CA 45.100 45.100 44.598 0.502 RESID 49 (G): H 8.720 8.720 8.346 0.374 RESID 50 (W): N 119.900 119.900 121.778 -1.878 RESID 50 (W): HA 4.670 4.670 4.863 -0.193 RESID 50 (W): C 174.900 174.900 176.410 -1.510 RESID 50 (W): CA 56.200 56.200 57.413 -1.213 RESID 50 (W): CB 30.400 30.400 30.343 0.057 RESID 50 (W): H 7.640 7.640 7.937 -0.297 RESID 51 (E): N 118.200 118.200 120.338 -2.138 RESID 51 (E): C 175.400 175.400 175.276 0.124 RESID 51 (E): CA 54.300 54.300 54.702 -0.402 RESID 51 (E): CB 33.600 33.600 33.420 0.180 RESID 51 (E): H 8.650 8.650 9.292 -0.642 RESID 52 (T): N 112.200 112.200 114.196 -1.996 RESID 52 (T): C 174.800 174.800 173.729 1.071 RESID 52 (T): CA 62.000 62.000 60.401 1.599 RESID 52 (T): CB 70.000 70.000 69.658 0.342 RESID 52 (T): H 8.450 8.450 8.287 0.163 RESID 53 (V): N 122.300 122.300 118.444 3.856 RESID 53 (V): HA 4.270 4.270 4.368 -0.098 RESID 53 (V): C 176.200 176.200 174.578 1.622 RESID 53 (V): CA 61.300 61.300 60.475 0.825 RESID 53 (V): CB 33.000 33.000 34.815 -1.815 RESID 53 (V): H 8.800 8.800 8.587 0.213 RESID 54 (G): N 115.400 115.400 109.675 5.725 RESID 54 (G): C 173.100 173.100 173.005 0.095 RESID 54 (G): CA 44.900 44.900 45.347 -0.447 RESID 54 (G): H 8.830 8.830 8.001 0.829 RESID 55 (E): N 119.000 119.000 121.904 -2.904 RESID 55 (E): HA 4.720 4.720 4.877 -0.157 RESID 55 (E): CB 29.600 29.600 31.907 -2.307 RESID 55 (E): H 8.390 8.390 8.674 -0.284 RESID 56 (P): HA 4.420 4.420 4.452 -0.032 RESID 56 (P): C 176.200 176.200 175.592 0.608 RESID 56 (P): CA 62.900 62.900 62.221 0.679 RESID 56 (P): CB 31.500 31.500 31.318 0.182 RESID 57 (A): N 124.300 124.300 126.984 -2.684 RESID 57 (A): HA 4.630 4.630 4.590 0.040 RESID 57 (A): CA 51.300 51.300 50.831 0.469 RESID 57 (A): CB 22.200 22.200 21.709 0.491 RESID 57 (A): H 9.580 9.580 8.646 0.934 RESID 58 (T): N 108.700 108.700 113.307 -4.607 RESID 58 (T): C 175.700 175.700 176.626 -0.926 RESID 58 (T): CA 62.200 62.200 62.714 -0.514 RESID 58 (T): CB 70.600 70.600 70.051 0.549 RESID 58 (T): H 8.070 8.070 8.509 -0.439 RESID 59 (K): N 123.400 123.400 127.595 -4.195 RESID 59 (K): HA 3.170 3.170 3.465 -0.295 RESID 59 (K): C 178.100 178.100 178.548 -0.448 RESID 59 (K): CA 61.300 61.300 59.562 1.738 RESID 59 (K): CB 31.700 31.700 31.894 -0.194 RESID 59 (K): H 9.420 9.420 8.927 0.493 RESID 60 (Q): N 114.800 114.800 117.323 -2.523 RESID 60 (Q): HA 3.870 3.870 4.001 -0.131 RESID 60 (Q): C 178.600 178.600 179.000 -0.400 RESID 60 (Q): CA 59.200 59.200 58.988 0.212 RESID 60 (Q): CB 28.100 28.100 28.091 0.009 RESID 60 (Q): H 8.610 8.610 7.897 0.713 RESID 61 (Q): HA 4.030 4.030 4.152 -0.122 RESID 61 (Q): C 179.700 179.700 178.518 1.182 RESID 61 (Q): CA 58.900 58.900 58.270 0.630 RESID 61 (Q): CB 28.700 28.700 28.484 0.216 RESID 61 (Q): H 7.690 7.690 7.882 -0.192 RESID 62 (C): N 118.800 118.800 118.485 0.315 RESID 62 (C): HA 3.890 3.890 4.162 -0.272 RESID 62 (C): C 176.400 176.400 177.102 -0.702 RESID 62 (C): CA 64.800 64.800 64.379 0.421 RESID 62 (C): CB 27.200 27.200 27.824 -0.624 RESID 62 (C): H 8.460 8.460 8.355 0.105 RESID 63 (L): N 119.200 119.200 119.552 -0.352 RESID 63 (L): HA 3.890 3.890 4.038 -0.148 RESID 63 (L): CA 58.100 58.100 58.188 -0.088 RESID 63 (L): CB 40.900 40.900 40.650 0.250 RESID 63 (L): H 8.350 8.350 8.340 0.010 RESID 64 (Q): N 119.000 119.000 120.252 -1.252 RESID 64 (Q): HA 4.030 4.030 4.088 -0.058 RESID 64 (Q): C 178.400 178.400 178.358 0.042 RESID 64 (Q): CA 58.600 58.600 58.889 -0.289 RESID 64 (Q): CB 28.300 28.300 28.524 -0.224 RESID 64 (Q): H 7.910 7.910 8.000 -0.090 RESID 65 (R): N 120.000 120.000 119.836 0.164 RESID 65 (R): HA 4.000 4.000 4.126 -0.126 RESID 65 (R): CA 59.300 59.300 59.523 -0.223 RESID 65 (R): CB 29.900 29.900 30.361 -0.461 RESID 65 (R): H 7.940 7.940 7.889 0.051 RESID 66 (I): HA 3.370 3.370 4.027 -0.657 RESID 66 (I): C 176.700 176.700 177.472 -0.772 RESID 66 (I): CA 65.500 65.500 64.643 0.857 RESID 66 (I): CB 37.900 37.900 37.770 0.130 RESID 67 (E): N 118.400 118.400 121.517 -3.117 RESID 67 (E): HA 3.950 3.950 4.129 -0.179 RESID 67 (E): C 178.600 178.600 179.058 -0.458 RESID 67 (E): CA 59.300 59.300 59.164 0.136 RESID 67 (E): CB 29.300 29.300 29.398 -0.098 RESID 67 (E): H 7.600 7.600 8.128 -0.528 RESID 68 (Q): N 116.400 116.400 115.223 1.177 RESID 68 (Q): HA 4.120 4.120 4.205 -0.085 RESID 68 (Q): C 177.400 177.400 177.003 0.397 RESID 68 (Q): CA 57.600 57.600 56.277 1.323 RESID 68 (Q): CB 28.600 28.600 28.117 0.482 RESID 68 (Q): H 7.620 7.620 8.117 -0.497 RESID 69 (L): N 120.000 120.000 117.881 2.119 RESID 69 (L): HA 4.090 4.090 4.361 -0.271 RESID 69 (L): C 176.600 176.600 177.775 -1.175 RESID 69 (L): CA 56.800 56.800 56.164 0.635 RESID 69 (L): CB 41.900 41.900 42.438 -0.537 RESID 69 (L): H 7.900 7.900 7.420 0.480 RESID 70 (W): N 119.200 119.200 117.168 2.032 RESID 70 (W): C 177.100 177.100 178.597 -1.497 RESID 70 (W): CA 58.000 58.000 60.123 -2.123 RESID 70 (W): CB 29.300 29.300 29.335 -0.035 RESID 70 (W): H 8.120 8.120 8.170 -0.050 RESID 71 (T): N 114.500 114.500 115.075 -0.575 RESID 71 (T): HA 4.160 4.160 4.134 0.026 RESID 71 (T): C 174.700 174.700 175.044 -0.344 RESID 71 (T): CA 63.700 63.700 65.199 -1.499 RESID 71 (T): CB 69.500 69.500 68.076 1.424 RESID 71 (T): H 7.960 7.960 7.951 0.009 RESID 72 (D): N 120.700 120.700 121.814 -1.114 RESID 72 (D): HA 4.560 4.560 4.300 0.260 RESID 72 (D): CA 55.000 55.000 56.483 -1.483 RESID 72 (D): CB 40.800 40.800 41.040 -0.240 RESID 72 (D): H 8.140 8.140 7.911 0.229 RESID 74 (V): N 121.700 121.700 124.800 -3.100 RESID 74 (V): HA 4.340 4.340 4.433 -0.093 RESID 74 (V): CA 60.100 60.100 58.598 1.502 RESID 74 (V): CB 32.500 32.500 33.173 -0.673 RESID 74 (V): H 7.950 7.950 8.111 -0.161 RESID 75 (P): HA 4.380 4.380 4.580 -0.200 RESID 75 (P): CA 63.300 63.300 62.422 0.878 RESID 75 (P): CB 32.200 32.200 32.397 -0.197 RESID 76 (A): N 124.200 124.200 121.410 2.790 RESID 76 (A): HA 4.140 4.140 4.088 0.052 RESID 76 (A): C 178.400 178.400 179.821 -1.421 RESID 76 (A): CA 53.800 53.800 54.629 -0.829 RESID 76 (A): CB 18.700 18.700 17.999 0.701 RESID 76 (A): H 8.600 8.600 8.474 0.126 RESID 77 (S): N 112.900 112.900 115.352 -2.452 RESID 77 (S): HA 4.340 4.340 4.406 -0.066 RESID 77 (S): C 175.200 175.200 176.761 -1.561 RESID 77 (S): CA 59.200 59.200 60.867 -1.667 RESID 77 (S): CB 63.200 63.200 62.501 0.699 RESID 77 (S): H 8.310 8.310 8.247 0.063 RESID 78 (V): N 121.700 121.700 122.875 -1.175 RESID 78 (V): HA 4.020 4.020 3.748 0.272 RESID 78 (V): C 176.600 176.600 177.030 -0.430 RESID 78 (V): CA 63.400 63.400 65.290 -1.890 RESID 78 (V): CB 32.300 32.300 31.442 0.859 RESID 78 (V): H 7.810 7.810 8.237 -0.427 RESID 79 (R): N 121.900 121.900 118.782 3.118 RESID 79 (R): HA 4.160 4.160 4.056 0.104 RESID 79 (R): CA 57.300 57.300 59.660 -2.360 RESID 79 (R): CB 30.500 30.500 29.967 0.533 RESID 79 (R): H 8.100 8.100 8.137 -0.037 RESID 80 (E): N 119.600 119.600 117.584 2.016 RESID 80 (E): CB 30.000 30.000 29.352 0.648 RESID 80 (E): H 8.260 8.260 8.090 0.170 RESID 81 (H): HA 4.550 4.550 4.584 -0.034 RESID 81 (H): C 175.600 175.600 177.244 -1.644 RESID 81 (H): CA 56.200 56.200 57.824 -1.624 RESID 81 (H): CB 30.400 30.400 30.566 -0.166 RESID 82 (L): N 121.500 121.500 120.860 0.640 RESID 82 (L): HA 4.260 4.260 4.397 -0.137 RESID 82 (L): C 177.200 177.200 176.897 0.303 RESID 82 (L): CA 55.600 55.600 55.478 0.122 RESID 82 (L): CB 42.100 42.100 42.018 0.082 RESID 82 (L): H 8.120 8.120 7.637 0.483 RESID 83 (N): N 118.300 118.300 119.829 -1.529 RESID 83 (N): HA 4.640 4.640 4.502 0.138 RESID 83 (N): CA 53.500 53.500 53.406 0.094 RESID 83 (N): CB 38.600 38.600 36.643 1.957 RESID 83 (N): H 8.400 8.400 8.169 0.231 RESID 85 (H): C 174.900 174.900 174.893 0.007 RESID 85 (H): CA 56.300 56.300 54.896 1.404 RESID 85 (H): CB 30.600 30.600 30.124 0.476 RESID 86 (S): N 116.700 116.700 117.154 -0.454 RESID 86 (S): C 174.100 174.100 173.860 0.240 RESID 86 (S): CA 58.400 58.400 59.004 -0.604 RESID 86 (S): CB 64.300 64.300 62.770 1.530 RESID 86 (S): H 8.220 8.220 9.183 -0.963 RESID 87 (G): N 110.400 110.400 107.256 3.144 RESID 87 (G): CA 44.500 44.500 44.951 -0.451 RESID 87 (G): H 8.310 8.310 7.325 0.985 RESID 88 (P): HA 4.370 4.370 4.525 -0.155 RESID 88 (P): C 177.400 177.400 176.623 0.777 RESID 88 (P): CA 63.200 63.200 62.076 1.124 RESID 88 (P): CB 32.000 32.000 32.055 -0.055 RESID 89 (G): N 109.300 109.300 110.205 -0.905 RESID 89 (G): C 173.800 173.800 173.832 -0.032 RESID 89 (G): CA 45.200 45.200 45.121 0.079 RESID 89 (G): H 8.500 8.500 7.962 0.538 RESID 90 (I): N 119.600 119.600 120.490 -0.890 RESID 90 (I): HA 4.080 4.080 3.795 0.285 RESID 90 (I): C 175.400 175.400 176.280 -0.880 RESID 90 (I): CA 61.000 61.000 61.822 -0.821 RESID 90 (I): CB 38.900 38.900 36.429 2.471 RESID 90 (I): H 7.910 7.910 8.017 -0.107 RESID 91 (D): N 123.400 123.400 124.189 -0.789 RESID 91 (D): HA 4.570 4.570 4.273 0.297 RESID 91 (D): C 175.700 175.700 174.454 1.246 RESID 91 (D): CA 53.900 53.900 55.889 -1.989 RESID 91 (D): CB 41.100 41.100 40.248 0.852 RESID 91 (D): H 8.350 8.350 8.204 0.146 RESID 92 (Y): N 120.800 120.800 120.689 0.111 RESID 92 (Y): HA 4.460 4.460 4.622 -0.162 RESID 92 (Y): C 175.200 175.200 174.005 1.195 RESID 92 (Y): CA 58.000 58.000 57.405 0.595 RESID 92 (Y): CB 38.600 38.600 37.963 0.637 RESID 92 (Y): H 8.050 8.050 7.762 0.288 RESID 93 (A): N 124.700 124.700 126.512 -1.812 RESID 93 (A): HA 4.300 4.300 4.298 0.002 RESID 93 (A): C 177.100 177.100 174.706 2.394 RESID 93 (A): CA 52.400 52.400 51.227 1.173 RESID 93 (A): CB 19.300 19.300 20.161 -0.861 RESID 93 (A): H 8.170 8.170 7.328 0.842 RESID 94 (V): N 119.400 119.400 119.994 -0.594 RESID 94 (V): HA 4.050 4.050 4.027 0.023 RESID 94 (V): C 175.100 175.100 176.315 -1.215 RESID 94 (V): CA 62.400 62.400 62.651 -0.251 RESID 94 (V): CB 32.300 32.300 32.078 0.223 RESID 94 (V): H 8.000 8.000 8.373 -0.373 N HA C CA CB H RESID 8 (H): ----- ----- 1.012 0.559 2.725 ----- RESID 9 (M): 3.242 ----- 0.120 1.928 -2.729 0.717 RESID 10 (G): 1.827 ----- -1.048 0.733 ----- 0.210 RESID 11 (T): -0.498 -0.541 -0.701 -2.137 0.780 -0.467 RESID 12 (L): 5.384 -0.254 1.552 0.099 -0.674 0.782 RESID 13 (E): 1.515 -0.179 0.191 1.068 1.232 -0.199 RESID 14 (A): 0.591 0.076 1.042 -0.289 0.232 0.473 RESID 15 (Q): -3.685 -0.200 0.671 0.699 -0.881 0.131 RESID 16 (T): -3.557 0.156 -0.698 -2.914 0.419 -0.379 RESID 17 (Q): 3.894 ----- 1.627 0.099 -1.137 0.684 RESID 18 (G): -2.010 ----- ----- 0.556 ----- -0.104 RESID 19 (P): ----- -0.023 0.183 0.664 -0.125 ----- RESID 20 (G): 1.593 ----- 0.579 0.515 ----- 0.382 RESID 21 (S): -1.214 -0.066 1.374 0.634 -1.390 -0.001 RESID 22 (M): -0.514 -0.090 0.698 0.306 -0.516 -0.458 RESID 23 (D): 2.384 0.381 0.665 0.173 1.113 -0.271 RESID 24 (D): 1.160 0.145 -0.633 -0.900 -0.240 0.242 RESID 25 (E): 1.028 -0.081 -0.840 0.405 1.033 -0.410 RESID 26 (L): -3.951 -0.032 -1.166 0.148 1.856 0.040 RESID 27 (Y): 0.139 -0.239 -2.737 -0.123 1.203 0.277 RESID 28 (F): -6.126 0.266 3.758 0.256 -1.280 0.092 RESID 29 (V): -2.337 -0.340 0.122 1.725 0.133 0.278 RESID 30 (V): -3.959 0.074 -0.422 -1.056 -0.189 -0.280 RESID 31 (R): 2.960 0.356 ----- -1.764 0.984 -0.098 RESID 32 (N): ----- -0.453 1.914 -3.006 -3.787 ----- RESID 33 (N): -4.987 0.002 0.473 0.324 -0.142 -1.140 RESID 34 (E): 0.035 -0.025 -0.980 -0.530 -0.366 -0.642 RESID 35 (G): -1.045 ----- -1.183 -0.357 ----- -0.826 RESID 36 (Q): -2.743 0.336 ----- -0.664 -0.096 -0.229 RESID 37 (Y): ----- ----- 0.346 -0.001 1.766 ----- RESID 38 (S): -2.253 0.796 0.386 -0.426 -1.770 0.245 RESID 39 (V): -2.839 0.106 0.195 -0.688 -0.523 -0.011 RESID 40 (W): -1.034 ----- -0.266 0.178 2.589 0.476 RESID 41 (M): -0.950 -0.260 -0.298 1.651 0.405 -0.296 RESID 42 (D): -0.090 0.470 -0.044 1.396 -0.175 -0.015 RESID 43 (G): 7.806 ----- -0.652 -0.153 ----- -0.239 RESID 44 (R): -1.726 ----- 1.243 -0.145 0.095 -0.276 RESID 45 (S): 5.522 -0.467 0.416 1.623 -1.415 0.356 RESID 46 (L): 2.054 -0.046 ----- -0.522 0.835 0.409 RESID 47 (P): ----- -0.146 -0.645 -0.874 -1.239 ----- RESID 48 (A): 0.020 -0.091 0.197 -0.311 -0.637 0.013 RESID 49 (G): -1.951 ----- -0.258 0.502 ----- 0.374 RESID 50 (W): -1.878 -0.193 -1.510 -1.213 0.057 -0.297 RESID 51 (E): -2.138 ----- 0.124 -0.402 0.180 -0.642 RESID 52 (T): -1.996 ----- 1.071 1.599 0.342 0.163 RESID 53 (V): 3.856 -0.098 1.622 0.825 -1.815 0.213 RESID 54 (G): 5.725 ----- 0.095 -0.447 ----- 0.829 RESID 55 (E): -2.904 -0.157 ----- ----- -2.307 -0.284 RESID 56 (P): ----- -0.032 0.608 0.679 0.182 ----- RESID 57 (A): -2.684 0.040 ----- 0.469 0.491 0.934 RESID 58 (T): -4.607 ----- -0.926 -0.514 0.549 -0.439 RESID 59 (K): -4.195 -0.295 -0.448 1.738 -0.194 0.493 RESID 60 (Q): -2.523 -0.131 -0.400 0.212 0.009 0.713 RESID 61 (Q): ----- -0.122 1.182 0.630 0.216 -0.192 RESID 62 (C): 0.315 -0.272 -0.702 0.421 -0.624 0.105 RESID 63 (L): -0.352 -0.148 ----- -0.088 0.250 0.010 RESID 64 (Q): -1.252 -0.058 0.042 -0.289 -0.224 -0.090 RESID 65 (R): 0.164 -0.126 ----- -0.223 -0.461 0.051 RESID 66 (I): ----- -0.657 -0.772 0.857 0.130 ----- RESID 67 (E): -3.117 -0.179 -0.458 0.136 -0.098 -0.528 RESID 68 (Q): 1.177 -0.085 0.397 1.323 0.482 -0.497 RESID 69 (L): 2.119 -0.271 -1.175 0.635 -0.537 0.480 RESID 70 (W): 2.032 ----- -1.497 -2.123 -0.035 -0.050 RESID 71 (T): -0.575 0.026 -0.344 -1.499 1.424 0.009 RESID 72 (D): -1.114 0.260 ----- -1.483 -0.240 0.229 RESID 74 (V): -3.100 -0.093 ----- 1.502 -0.673 -0.161 RESID 75 (P): ----- -0.200 ----- 0.878 -0.197 ----- RESID 76 (A): 2.790 0.052 -1.421 -0.829 0.701 0.126 RESID 77 (S): -2.452 -0.066 -1.561 -1.667 0.699 0.063 RESID 78 (V): -1.175 0.272 -0.430 -1.890 0.859 -0.427 RESID 79 (R): 3.118 0.104 ----- -2.360 0.533 -0.037 RESID 80 (E): 2.016 ----- ----- ----- 0.648 0.170 RESID 81 (H): ----- -0.034 -1.644 -1.624 -0.166 ----- RESID 82 (L): 0.640 -0.137 0.303 0.122 0.082 0.483 RESID 83 (N): -1.529 0.138 ----- 0.094 1.957 0.231 RESID 85 (H): ----- ----- 0.007 1.404 0.476 ----- RESID 86 (S): -0.454 ----- 0.240 -0.604 1.530 -0.963 RESID 87 (G): 3.144 ----- ----- -0.451 ----- 0.985 RESID 88 (P): ----- -0.155 0.777 1.124 -0.055 ----- RESID 89 (G): -0.905 ----- -0.032 0.079 ----- 0.538 RESID 90 (I): -0.890 0.285 -0.880 -0.821 2.471 -0.107 RESID 91 (D): -0.789 0.297 1.246 -1.989 0.852 0.146 RESID 92 (Y): 0.111 -0.162 1.195 0.595 0.637 0.288 RESID 93 (A): -1.812 0.002 2.394 1.173 -0.861 0.842 RESID 94 (V): -0.594 0.023 -1.215 -0.251 0.223 -0.373 DATA CS_STAT_INFO N RMS: 2.716 ppm Count: 73 Average Difference: 0.303 +/- 2.718 ppm DATA CS_STAT_INFO HA RMS: 0.279 ppm Count: 82 Average Difference: -0.008 +/- 0.281 ppm DATA CS_STAT_INFO C RMS: 1.068 ppm Count: 70 Average Difference: -0.030 +/- 1.076 ppm DATA CS_STAT_INFO CA RMS: 1.085 ppm Count: 84 Average Difference: 0.063 +/- 1.090 ppm DATA CS_STAT_INFO CB RMS: 1.130 ppm Count: 77 Average Difference: -0.097 +/- 1.133 ppm DATA CS_STAT_INFO HN RMS: 0.440 ppm Count: 74 Average Difference: -0.039 +/- 0.441 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 3.960 3.960 3.936 0.024 RESID 2 (A): CA 51.700 51.700 53.239 -1.540 RESID 2 (A): CB 19.700 19.700 17.096 2.604 RESID 8 (H): C 175.200 175.200 174.592 0.608 RESID 8 (H): CA 56.600 56.600 55.348 1.252 RESID 8 (H): CB 30.800 30.800 30.415 0.385 RESID 9 (M): N 121.800 121.800 125.905 -4.105 RESID 9 (M): C 176.400 176.400 175.806 0.594 RESID 9 (M): CA 55.800 55.800 56.581 -0.781 RESID 9 (M): CB 32.800 32.800 33.601 -0.801 RESID 9 (M): H 8.470 8.470 8.869 -0.399 RESID 10 (G): N 109.800 109.800 106.167 3.633 RESID 10 (G): C 174.100 174.100 174.049 0.051 RESID 10 (G): CA 45.300 45.300 44.797 0.503 RESID 10 (G): H 8.490 8.490 7.948 0.542 RESID 11 (T): N 113.600 113.600 113.330 0.270 RESID 11 (T): HA 3.710 3.710 4.219 -0.509 RESID 11 (T): C 174.600 174.600 176.049 -1.449 RESID 11 (T): CA 62.400 62.400 63.234 -0.834 RESID 11 (T): CB 70.100 70.100 68.995 1.105 RESID 11 (T): H 8.100 8.100 8.325 -0.225 RESID 12 (L): N 123.900 123.900 117.786 6.114 RESID 12 (L): HA 4.300 4.300 4.873 -0.573 RESID 12 (L): C 177.400 177.400 175.840 1.560 RESID 12 (L): CA 55.600 55.600 54.459 1.141 RESID 12 (L): CB 42.100 42.100 42.853 -0.753 RESID 12 (L): H 8.350 8.350 7.467 0.883 RESID 13 (E): N 121.300 121.300 116.149 5.151 RESID 13 (E): HA 4.190 4.190 3.967 0.223 RESID 13 (E): C 176.200 176.200 176.026 0.174 RESID 13 (E): CA 56.900 56.900 57.526 -0.626 RESID 13 (E): CB 30.000 30.000 28.152 1.848 RESID 13 (E): H 8.420 8.420 8.929 -0.509 RESID 14 (A): N 124.100 124.100 121.091 3.009 RESID 14 (A): HA 4.260 4.260 4.637 -0.377 RESID 14 (A): C 177.700 177.700 176.783 0.917 RESID 14 (A): CA 52.700 52.700 51.492 1.208 RESID 14 (A): CB 19.100 19.100 18.387 0.713 RESID 14 (A): H 8.260 8.260 8.201 0.059 RESID 15 (Q): N 119.100 119.100 118.735 0.365 RESID 15 (Q): HA 4.360 4.360 4.511 -0.151 RESID 15 (Q): C 176.200 176.200 175.578 0.622 RESID 15 (Q): CA 55.900 55.900 54.764 1.136 RESID 15 (Q): CB 29.300 29.300 30.992 -1.692 RESID 15 (Q): H 8.340 8.340 7.556 0.784 RESID 16 (T): N 114.600 114.600 121.820 -7.220 RESID 16 (T): HA 4.320 4.320 4.282 0.038 RESID 16 (T): C 174.300 174.300 174.090 0.210 RESID 16 (T): CA 61.900 61.900 62.620 -0.720 RESID 16 (T): CB 69.700 69.700 68.340 1.360 RESID 16 (T): H 8.160 8.160 8.632 -0.472 RESID 17 (Q): N 122.200 122.200 125.390 -3.190 RESID 17 (Q): C 175.800 175.800 176.504 -0.704 RESID 17 (Q): CA 55.900 55.900 55.259 0.641 RESID 17 (Q): CB 29.600 29.600 29.702 -0.102 RESID 17 (Q): H 8.410 8.410 7.748 0.662 RESID 18 (G): N 110.100 110.100 113.002 -2.902 RESID 18 (G): CA 44.600 44.600 43.275 1.325 RESID 18 (G): H 8.340 8.340 8.538 -0.198 RESID 19 (P): HA 4.430 4.430 4.602 -0.172 RESID 19 (P): C 177.500 177.500 177.834 -0.334 RESID 19 (P): CA 63.500 63.500 62.472 1.028 RESID 19 (P): CB 32.100 32.100 32.002 0.098 RESID 20 (G): N 109.600 109.600 109.485 0.115 RESID 20 (G): C 174.000 174.000 175.005 -1.005 RESID 20 (G): CA 45.200 45.200 45.953 -0.752 RESID 20 (G): H 8.620 8.620 8.478 0.142 RESID 21 (S): N 115.300 115.300 114.906 0.394 RESID 21 (S): HA 4.460 4.460 4.674 -0.214 RESID 21 (S): C 174.700 174.700 173.091 1.609 RESID 21 (S): CA 58.400 58.400 57.358 1.042 RESID 21 (S): CB 64.000 64.000 63.648 0.352 RESID 21 (S): H 8.240 8.240 8.056 0.184 RESID 22 (M): N 122.000 122.000 123.793 -1.793 RESID 22 (M): HA 4.530 4.530 4.385 0.145 RESID 22 (M): C 176.000 176.000 175.490 0.510 RESID 22 (M): CA 55.700 55.700 54.555 1.145 RESID 22 (M): CB 32.600 32.600 31.309 1.291 RESID 22 (M): H 8.570 8.570 7.616 0.954 RESID 23 (D): N 120.600 120.600 124.960 -4.360 RESID 23 (D): HA 4.630 4.630 4.818 -0.188 RESID 23 (D): C 175.700 175.700 176.023 -0.323 RESID 23 (D): CA 54.800 54.800 53.243 1.557 RESID 23 (D): CB 41.000 41.000 41.944 -0.944 RESID 23 (D): H 8.330 8.330 7.835 0.495 RESID 24 (D): N 119.800 119.800 119.294 0.506 RESID 24 (D): HA 4.660 4.660 4.446 0.214 RESID 24 (D): C 175.800 175.800 176.757 -0.957 RESID 24 (D): CA 54.100 54.100 56.519 -2.419 RESID 24 (D): CB 41.300 41.300 41.105 0.195 RESID 24 (D): H 8.250 8.250 8.513 -0.263 RESID 25 (E): N 120.600 120.600 120.547 0.053 RESID 25 (E): HA 4.220 4.220 4.427 -0.207 RESID 25 (E): C 175.200 175.200 175.012 0.188 RESID 25 (E): CA 56.400 56.400 55.774 0.626 RESID 25 (E): CB 30.500 30.500 29.243 1.257 RESID 25 (E): H 8.190 8.190 8.302 -0.112 RESID 26 (L): N 121.500 121.500 126.218 -4.718 RESID 26 (L): HA 4.540 4.540 4.544 -0.004 RESID 26 (L): C 175.200 175.200 176.179 -0.979 RESID 26 (L): CA 54.000 54.000 54.636 -0.636 RESID 26 (L): CB 43.700 43.700 42.943 0.757 RESID 26 (L): H 8.270 8.270 8.069 0.201 RESID 27 (Y): N 119.400 119.400 119.444 -0.044 RESID 27 (Y): HA 4.970 4.970 4.984 -0.014 RESID 27 (Y): C 173.100 173.100 174.697 -1.597 RESID 27 (Y): CA 56.700 56.700 56.862 -0.162 RESID 27 (Y): CB 43.900 43.900 42.782 1.118 RESID 27 (Y): H 9.250 9.250 9.134 0.116 RESID 28 (F): N 114.700 114.700 118.776 -4.076 RESID 28 (F): HA 5.070 5.070 4.827 0.243 RESID 28 (F): C 178.100 178.100 174.379 3.721 RESID 28 (F): CA 57.100 57.100 57.139 -0.039 RESID 28 (F): CB 42.500 42.500 43.231 -0.731 RESID 28 (F): H 9.510 9.510 9.371 0.139 RESID 29 (V): N 121.100 121.100 121.593 -0.493 RESID 29 (V): HA 4.480 4.480 4.863 -0.383 RESID 29 (V): C 175.200 175.200 175.151 0.049 RESID 29 (V): CA 64.000 64.000 61.913 2.087 RESID 29 (V): CB 31.900 31.900 31.999 -0.099 RESID 29 (V): H 9.110 9.110 8.846 0.264 RESID 30 (V): N 119.800 119.800 120.591 -0.791 RESID 30 (V): HA 5.550 5.550 5.614 -0.064 RESID 30 (V): C 173.800 173.800 174.488 -0.688 RESID 30 (V): CA 58.000 58.000 59.226 -1.226 RESID 30 (V): CB 36.100 36.100 36.259 -0.159 RESID 30 (V): H 8.890 8.890 9.217 -0.327 RESID 31 (R): N 119.700 119.700 117.047 2.653 RESID 31 (R): HA 5.190 5.190 4.972 0.218 RESID 31 (R): CA 53.500 53.500 55.381 -1.881 RESID 31 (R): CB 34.100 34.100 33.192 0.908 RESID 31 (R): H 8.980 8.980 9.143 -0.163 RESID 32 (N): HA 4.240 4.240 4.623 -0.383 RESID 32 (N): C 176.600 176.600 174.282 2.318 RESID 32 (N): CA 49.700 49.700 52.744 -3.044 RESID 32 (N): CB 36.700 36.700 40.582 -3.882 RESID 33 (N): N 114.800 114.800 119.000 -4.200 RESID 33 (N): HA 4.290 4.290 4.326 -0.036 RESID 33 (N): C 175.600 175.600 175.184 0.416 RESID 33 (N): CA 55.500 55.500 55.161 0.339 RESID 33 (N): CB 37.800 37.800 38.074 -0.274 RESID 33 (N): H 7.760 7.760 8.751 -0.991 RESID 34 (E): N 116.900 116.900 116.905 -0.005 RESID 34 (E): HA 4.310 4.310 4.348 -0.038 RESID 34 (E): C 176.200 176.200 177.411 -1.211 RESID 34 (E): CA 55.900 55.900 56.356 -0.456 RESID 34 (E): CB 29.500 29.500 29.791 -0.291 RESID 34 (E): H 7.340 7.340 8.129 -0.789 RESID 35 (G): N 107.000 107.000 109.154 -2.154 RESID 35 (G): C 173.400 173.400 173.552 -0.152 RESID 35 (G): CA 45.400 45.400 45.401 -0.001 RESID 35 (G): H 7.720 7.720 8.332 -0.612 RESID 36 (Q): N 117.700 117.700 117.344 0.356 RESID 36 (Q): HA 4.280 4.280 3.678 0.602 RESID 36 (Q): CA 54.500 54.500 53.814 0.686 RESID 36 (Q): CB 29.500 29.500 30.818 -1.318 RESID 36 (Q): H 7.570 7.570 7.257 0.313 RESID 37 (Y): C 176.300 176.300 175.387 0.913 RESID 37 (Y): CA 57.500 57.500 57.737 -0.237 RESID 37 (Y): CB 42.800 42.800 40.575 2.225 RESID 38 (S): N 114.700 114.700 115.854 -1.154 RESID 38 (S): HA 5.770 5.770 4.907 0.863 RESID 38 (S): C 173.100 173.100 172.654 0.446 RESID 38 (S): CA 57.300 57.300 57.399 -0.099 RESID 38 (S): CB 64.400 64.400 66.411 -2.011 RESID 38 (S): H 9.230 9.230 9.190 0.040 RESID 39 (V): N 114.000 114.000 114.098 -0.098 RESID 39 (V): HA 5.700 5.700 5.390 0.310 RESID 39 (V): C 175.200 175.200 174.571 0.629 RESID 39 (V): CA 59.900 59.900 60.128 -0.228 RESID 39 (V): CB 34.800 34.800 35.650 -0.850 RESID 39 (V): H 8.430 8.430 8.557 -0.127 RESID 40 (W): N 126.600 126.600 127.038 -0.438 RESID 40 (W): C 174.000 174.000 173.700 0.300 RESID 40 (W): CA 56.500 56.500 56.810 -0.310 RESID 40 (W): CB 35.700 35.700 33.523 2.177 RESID 40 (W): H 9.590 9.590 9.230 0.360 RESID 41 (M): N 127.700 127.700 126.429 1.271 RESID 41 (M): HA 3.470 3.470 3.261 0.209 RESID 41 (M): C 175.000 175.000 174.148 0.852 RESID 41 (M): CA 56.900 56.900 54.844 2.056 RESID 41 (M): CB 33.800 33.800 33.396 0.404 RESID 41 (M): H 7.860 7.860 8.001 -0.141 RESID 42 (D): N 123.400 123.400 126.379 -2.979 RESID 42 (D): HA 4.520 4.520 4.016 0.504 RESID 42 (D): C 176.800 176.800 176.786 0.014 RESID 42 (D): CA 55.500 55.500 55.640 -0.140 RESID 42 (D): CB 41.500 41.500 41.611 -0.111 RESID 42 (D): H 8.290 8.290 7.648 0.642 RESID 43 (G): N 113.300 113.300 110.788 2.512 RESID 43 (G): C 174.000 174.000 174.289 -0.289 RESID 43 (G): CA 45.300 45.300 44.833 0.467 RESID 43 (G): H 8.350 8.350 8.492 -0.142 RESID 44 (R): N 119.600 119.600 120.396 -0.796 RESID 44 (R): C 176.600 176.600 175.289 1.311 RESID 44 (R): CA 54.800 54.800 54.751 0.049 RESID 44 (R): CB 31.500 31.500 31.860 -0.360 RESID 44 (R): H 7.560 7.560 7.534 0.026 RESID 45 (S): N 121.000 121.000 115.858 5.142 RESID 45 (S): HA 4.310 4.310 4.945 -0.635 RESID 45 (S): C 174.300 174.300 173.696 0.604 RESID 45 (S): CA 59.400 59.400 57.758 1.642 RESID 45 (S): CB 63.200 63.200 64.961 -1.761 RESID 45 (S): H 8.830 8.830 8.528 0.302 RESID 46 (L): N 127.900 127.900 126.256 1.644 RESID 46 (L): HA 3.850 3.850 4.142 -0.292 RESID 46 (L): CA 53.000 53.000 52.728 0.272 RESID 46 (L): CB 42.200 42.200 41.578 0.622 RESID 46 (L): H 8.610 8.610 8.231 0.379 RESID 47 (P): HA 4.180 4.180 4.282 -0.102 RESID 47 (P): C 175.700 175.700 176.186 -0.486 RESID 47 (P): CA 61.800 61.800 62.881 -1.081 RESID 47 (P): CB 31.100 31.100 32.201 -1.101 RESID 48 (A): N 123.600 123.600 125.789 -2.189 RESID 48 (A): HA 4.100 4.100 4.193 -0.093 RESID 48 (A): C 178.800 178.800 178.461 0.339 RESID 48 (A): CA 53.500 53.500 53.907 -0.407 RESID 48 (A): CB 18.200 18.200 19.190 -0.990 RESID 48 (A): H 8.260 8.260 8.209 0.051 RESID 49 (G): N 110.200 110.200 111.415 -1.215 RESID 49 (G): C 173.800 173.800 174.205 -0.405 RESID 49 (G): CA 45.100 45.100 44.447 0.653 RESID 49 (G): H 8.720 8.720 8.348 0.372 RESID 50 (W): N 119.900 119.900 122.180 -2.280 RESID 50 (W): HA 4.670 4.670 4.639 0.031 RESID 50 (W): C 174.900 174.900 176.613 -1.713 RESID 50 (W): CA 56.200 56.200 57.912 -1.712 RESID 50 (W): CB 30.400 30.400 30.051 0.349 RESID 50 (W): H 7.640 7.640 7.942 -0.302 RESID 51 (E): N 118.200 118.200 121.082 -2.882 RESID 51 (E): C 175.400 175.400 175.364 0.036 RESID 51 (E): CA 54.300 54.300 54.705 -0.405 RESID 51 (E): CB 33.600 33.600 33.323 0.277 RESID 51 (E): H 8.650 8.650 9.194 -0.544 RESID 52 (T): N 112.200 112.200 113.087 -0.887 RESID 52 (T): C 174.800 174.800 174.385 0.415 RESID 52 (T): CA 62.000 62.000 60.343 1.657 RESID 52 (T): CB 70.000 70.000 70.707 -0.707 RESID 52 (T): H 8.450 8.450 8.268 0.182 RESID 53 (V): N 122.300 122.300 115.175 7.125 RESID 53 (V): HA 4.270 4.270 4.279 -0.009 RESID 53 (V): C 176.200 176.200 174.691 1.509 RESID 53 (V): CA 61.300 61.300 60.826 0.474 RESID 53 (V): CB 33.000 33.000 34.307 -1.307 RESID 53 (V): H 8.800 8.800 8.739 0.061 RESID 54 (G): N 115.400 115.400 110.878 4.522 RESID 54 (G): C 173.100 173.100 173.509 -0.409 RESID 54 (G): CA 44.900 44.900 45.020 -0.120 RESID 54 (G): H 8.830 8.830 8.191 0.639 RESID 55 (E): N 119.000 119.000 121.552 -2.552 RESID 55 (E): HA 4.720 4.720 4.908 -0.188 RESID 55 (E): CB 29.600 29.600 31.602 -2.002 RESID 55 (E): H 8.390 8.390 8.671 -0.281 RESID 56 (P): HA 4.420 4.420 4.084 0.336 RESID 56 (P): C 176.200 176.200 175.704 0.496 RESID 56 (P): CA 62.900 62.900 62.314 0.586 RESID 56 (P): CB 31.500 31.500 31.370 0.130 RESID 57 (A): N 124.300 124.300 127.081 -2.781 RESID 57 (A): HA 4.630 4.630 4.653 -0.023 RESID 57 (A): CA 51.300 51.300 50.103 1.197 RESID 57 (A): CB 22.200 22.200 22.650 -0.450 RESID 57 (A): H 9.580 9.580 8.646 0.934 RESID 58 (T): N 108.700 108.700 113.831 -5.131 RESID 58 (T): C 175.700 175.700 176.599 -0.899 RESID 58 (T): CA 62.200 62.200 62.120 0.080 RESID 58 (T): CB 70.600 70.600 70.108 0.492 RESID 58 (T): H 8.070 8.070 8.366 -0.296 RESID 59 (K): N 123.400 123.400 127.303 -3.903 RESID 59 (K): HA 3.170 3.170 3.454 -0.284 RESID 59 (K): C 178.100 178.100 178.479 -0.379 RESID 59 (K): CA 61.300 61.300 59.469 1.831 RESID 59 (K): CB 31.700 31.700 31.898 -0.198 RESID 59 (K): H 9.420 9.420 8.615 0.805 RESID 60 (Q): N 114.800 114.800 117.222 -2.422 RESID 60 (Q): HA 3.870 3.870 3.912 -0.042 RESID 60 (Q): C 178.600 178.600 178.795 -0.195 RESID 60 (Q): CA 59.200 59.200 58.973 0.227 RESID 60 (Q): CB 28.100 28.100 28.594 -0.494 RESID 60 (Q): H 8.610 8.610 7.882 0.728 RESID 61 (Q): HA 4.030 4.030 4.156 -0.126 RESID 61 (Q): C 179.700 179.700 178.701 0.999 RESID 61 (Q): CA 58.900 58.900 58.685 0.215 RESID 61 (Q): CB 28.700 28.700 28.730 -0.030 RESID 61 (Q): H 7.690 7.690 7.930 -0.240 RESID 62 (C): N 118.800 118.800 118.574 0.226 RESID 62 (C): HA 3.890 3.890 4.136 -0.246 RESID 62 (C): C 176.400 176.400 176.756 -0.356 RESID 62 (C): CA 64.800 64.800 64.694 0.106 RESID 62 (C): CB 27.200 27.200 27.491 -0.291 RESID 62 (C): H 8.460 8.460 8.369 0.091 RESID 63 (L): N 119.200 119.200 119.946 -0.746 RESID 63 (L): HA 3.890 3.890 4.052 -0.162 RESID 63 (L): CA 58.100 58.100 58.225 -0.125 RESID 63 (L): CB 40.900 40.900 40.780 0.120 RESID 63 (L): H 8.350 8.350 8.237 0.113 RESID 64 (Q): N 119.000 119.000 119.463 -0.463 RESID 64 (Q): HA 4.030 4.030 4.230 -0.200 RESID 64 (Q): C 178.400 178.400 178.400 0.000 RESID 64 (Q): CA 58.600 58.600 59.033 -0.433 RESID 64 (Q): CB 28.300 28.300 28.629 -0.329 RESID 64 (Q): H 7.910 7.910 8.286 -0.376 RESID 65 (R): N 120.000 120.000 119.367 0.633 RESID 65 (R): HA 4.000 4.000 4.363 -0.363 RESID 65 (R): CA 59.300 59.300 59.015 0.285 RESID 65 (R): CB 29.900 29.900 30.326 -0.426 RESID 65 (R): H 7.940 7.940 7.844 0.096 RESID 66 (I): HA 3.370 3.370 3.858 -0.488 RESID 66 (I): C 176.700 176.700 177.475 -0.775 RESID 66 (I): CA 65.500 65.500 64.152 1.348 RESID 66 (I): CB 37.900 37.900 38.277 -0.377 RESID 67 (E): N 118.400 118.400 121.296 -2.896 RESID 67 (E): HA 3.950 3.950 4.006 -0.056 RESID 67 (E): C 178.600 178.600 178.796 -0.196 RESID 67 (E): CA 59.300 59.300 58.940 0.360 RESID 67 (E): CB 29.300 29.300 29.140 0.160 RESID 67 (E): H 7.600 7.600 8.043 -0.443 RESID 68 (Q): N 116.400 116.400 117.276 -0.876 RESID 68 (Q): HA 4.120 4.120 4.174 -0.054 RESID 68 (Q): C 177.400 177.400 177.020 0.380 RESID 68 (Q): CA 57.600 57.600 57.318 0.282 RESID 68 (Q): CB 28.600 28.600 28.698 -0.098 RESID 68 (Q): H 7.620 7.620 7.800 -0.180 RESID 69 (L): N 120.000 120.000 119.153 0.847 RESID 69 (L): HA 4.090 4.090 4.404 -0.314 RESID 69 (L): C 176.600 176.600 177.633 -1.033 RESID 69 (L): CA 56.800 56.800 56.271 0.529 RESID 69 (L): CB 41.900 41.900 42.645 -0.745 RESID 69 (L): H 7.900 7.900 7.564 0.336 RESID 70 (W): N 119.200 119.200 120.002 -0.802 RESID 70 (W): C 177.100 177.100 177.718 -0.618 RESID 70 (W): CA 58.000 58.000 59.830 -1.830 RESID 70 (W): CB 29.300 29.300 31.345 -2.045 RESID 70 (W): H 8.120 8.120 8.121 -0.001 RESID 71 (T): N 114.500 114.500 113.907 0.593 RESID 71 (T): HA 4.160 4.160 4.372 -0.212 RESID 71 (T): C 174.700 174.700 175.460 -0.760 RESID 71 (T): CA 63.700 63.700 64.658 -0.958 RESID 71 (T): CB 69.500 69.500 68.571 0.929 RESID 71 (T): H 7.960 7.960 7.714 0.246 RESID 72 (D): N 120.700 120.700 121.286 -0.586 RESID 72 (D): HA 4.560 4.560 4.329 0.231 RESID 72 (D): CA 55.000 55.000 56.334 -1.333 RESID 72 (D): CB 40.800 40.800 40.263 0.537 RESID 72 (D): H 8.140 8.140 8.162 -0.022 RESID 74 (V): N 121.700 121.700 121.637 0.063 RESID 74 (V): HA 4.340 4.340 4.407 -0.067 RESID 74 (V): CA 60.100 60.100 59.232 0.868 RESID 74 (V): CB 32.500 32.500 31.133 1.367 RESID 74 (V): H 7.950 7.950 7.935 0.015 RESID 75 (P): HA 4.380 4.380 4.546 -0.166 RESID 75 (P): CA 63.300 63.300 62.577 0.723 RESID 75 (P): CB 32.200 32.200 32.165 0.035 RESID 76 (A): N 124.200 124.200 121.280 2.920 RESID 76 (A): HA 4.140 4.140 4.079 0.061 RESID 76 (A): C 178.400 178.400 179.723 -1.323 RESID 76 (A): CA 53.800 53.800 54.746 -0.946 RESID 76 (A): CB 18.700 18.700 18.098 0.602 RESID 76 (A): H 8.600 8.600 8.458 0.142 RESID 77 (S): N 112.900 112.900 114.493 -1.593 RESID 77 (S): HA 4.340 4.340 4.196 0.144 RESID 77 (S): C 175.200 175.200 176.711 -1.511 RESID 77 (S): CA 59.200 59.200 61.210 -2.010 RESID 77 (S): CB 63.200 63.200 62.798 0.402 RESID 77 (S): H 8.310 8.310 8.445 -0.135 RESID 78 (V): N 121.700 121.700 123.358 -1.658 RESID 78 (V): HA 4.020 4.020 3.816 0.204 RESID 78 (V): C 176.600 176.600 176.945 -0.345 RESID 78 (V): CA 63.400 63.400 65.370 -1.970 RESID 78 (V): CB 32.300 32.300 31.804 0.496 RESID 78 (V): H 7.810 7.810 8.079 -0.269 RESID 79 (R): N 121.900 121.900 118.553 3.347 RESID 79 (R): HA 4.160 4.160 4.053 0.107 RESID 79 (R): CA 57.300 57.300 58.736 -1.436 RESID 79 (R): CB 30.500 30.500 29.519 0.981 RESID 79 (R): H 8.100 8.100 8.286 -0.186 RESID 80 (E): N 119.600 119.600 118.855 0.745 RESID 80 (E): CB 30.000 30.000 29.146 0.854 RESID 80 (E): H 8.260 8.260 8.030 0.230 RESID 81 (H): HA 4.550 4.550 4.446 0.104 RESID 81 (H): C 175.600 175.600 176.834 -1.234 RESID 81 (H): CA 56.200 56.200 58.667 -2.467 RESID 81 (H): CB 30.400 30.400 30.376 0.024 RESID 82 (L): N 121.500 121.500 118.571 2.929 RESID 82 (L): HA 4.260 4.260 4.304 -0.044 RESID 82 (L): C 177.200 177.200 177.316 -0.116 RESID 82 (L): CA 55.600 55.600 55.161 0.439 RESID 82 (L): CB 42.100 42.100 41.126 0.974 RESID 82 (L): H 8.120 8.120 7.805 0.315 RESID 83 (N): N 118.300 118.300 116.047 2.253 RESID 83 (N): HA 4.640 4.640 4.720 -0.080 RESID 83 (N): CA 53.500 53.500 52.725 0.775 RESID 83 (N): CB 38.600 38.600 39.341 -0.741 RESID 83 (N): H 8.400 8.400 7.442 0.958 RESID 85 (H): C 174.900 174.900 175.054 -0.154 RESID 85 (H): CA 56.300 56.300 55.766 0.534 RESID 85 (H): CB 30.600 30.600 28.176 2.424 RESID 86 (S): N 116.700 116.700 115.079 1.621 RESID 86 (S): C 174.100 174.100 174.369 -0.269 RESID 86 (S): CA 58.400 58.400 58.813 -0.413 RESID 86 (S): CB 64.300 64.300 62.857 1.443 RESID 86 (S): H 8.220 8.220 8.359 -0.139 RESID 87 (G): N 110.400 110.400 109.185 1.215 RESID 87 (G): CA 44.500 44.500 43.778 0.722 RESID 87 (G): H 8.310 8.310 8.258 0.052 RESID 88 (P): HA 4.370 4.370 4.660 -0.290 RESID 88 (P): C 177.400 177.400 177.931 -0.531 RESID 88 (P): CA 63.200 63.200 62.376 0.824 RESID 88 (P): CB 32.000 32.000 33.280 -1.280 RESID 89 (G): N 109.300 109.300 108.494 0.806 RESID 89 (G): C 173.800 173.800 175.597 -1.797 RESID 89 (G): CA 45.200 45.200 46.173 -0.973 RESID 89 (G): H 8.500 8.500 8.514 -0.014 RESID 90 (I): N 119.600 119.600 124.544 -4.944 RESID 90 (I): HA 4.080 4.080 3.881 0.199 RESID 90 (I): C 175.400 175.400 174.698 0.702 RESID 90 (I): CA 61.000 61.000 60.136 0.863 RESID 90 (I): CB 38.900 38.900 34.910 3.990 RESID 90 (I): H 7.910 7.910 7.901 0.009 RESID 91 (D): N 123.400 123.400 123.312 0.088 RESID 91 (D): HA 4.570 4.570 4.614 -0.044 RESID 91 (D): C 175.700 175.700 174.001 1.699 RESID 91 (D): CA 53.900 53.900 53.221 0.680 RESID 91 (D): CB 41.100 41.100 43.370 -2.270 RESID 91 (D): H 8.350 8.350 7.524 0.826 RESID 92 (Y): N 120.800 120.800 123.224 -2.424 RESID 92 (Y): HA 4.460 4.460 4.829 -0.369 RESID 92 (Y): C 175.200 175.200 174.867 0.333 RESID 92 (Y): CA 58.000 58.000 56.928 1.072 RESID 92 (Y): CB 38.600 38.600 41.817 -3.217 RESID 92 (Y): H 8.050 8.050 8.286 -0.236 RESID 93 (A): N 124.700 124.700 124.198 0.502 RESID 93 (A): HA 4.300 4.300 4.641 -0.341 RESID 93 (A): C 177.100 177.100 177.279 -0.179 RESID 93 (A): CA 52.400 52.400 50.575 1.825 RESID 93 (A): CB 19.300 19.300 20.145 -0.845 RESID 93 (A): H 8.170 8.170 9.167 -0.997 RESID 94 (V): N 119.400 119.400 120.847 -1.447 RESID 94 (V): HA 4.050 4.050 4.119 -0.069 RESID 94 (V): C 175.100 175.100 174.731 0.369 RESID 94 (V): CA 62.400 62.400 61.982 0.418 RESID 94 (V): CB 32.300 32.300 29.453 2.847 RESID 94 (V): H 8.000 8.000 8.532 -0.532 N HA C CA CB H RESID 8 (H): ----- ----- 0.608 1.252 0.385 ----- RESID 9 (M): -4.105 ----- 0.594 -0.781 -0.801 -0.399 RESID 10 (G): 3.633 ----- 0.051 0.503 ----- 0.542 RESID 11 (T): 0.270 -0.509 -1.449 -0.834 1.105 -0.225 RESID 12 (L): 6.114 -0.573 1.560 1.141 -0.753 0.883 RESID 13 (E): 5.151 0.223 0.174 -0.626 1.848 -0.509 RESID 14 (A): 3.009 -0.377 0.917 1.208 0.713 0.059 RESID 15 (Q): 0.365 -0.151 0.622 1.136 -1.692 0.784 RESID 16 (T): -7.220 0.038 0.210 -0.720 1.360 -0.472 RESID 17 (Q): -3.190 ----- -0.704 0.641 -0.102 0.662 RESID 18 (G): -2.902 ----- ----- 1.325 ----- -0.198 RESID 19 (P): ----- -0.172 -0.334 1.028 0.098 ----- RESID 20 (G): 0.115 ----- -1.005 -0.752 ----- 0.142 RESID 21 (S): 0.394 -0.214 1.609 1.042 0.352 0.184 RESID 22 (M): -1.793 0.145 0.510 1.145 1.291 0.954 RESID 23 (D): -4.360 -0.188 -0.323 1.557 -0.944 0.495 RESID 24 (D): 0.506 0.214 -0.957 -2.419 0.195 -0.263 RESID 25 (E): 0.053 -0.207 0.188 0.626 1.257 -0.112 RESID 26 (L): -4.718 -0.004 -0.979 -0.636 0.757 0.201 RESID 27 (Y): -0.044 -0.014 -1.597 -0.162 1.118 0.116 RESID 28 (F): -4.076 0.243 3.721 -0.039 -0.731 0.139 RESID 29 (V): -0.493 -0.383 0.049 2.087 -0.099 0.264 RESID 30 (V): -0.791 -0.064 -0.688 -1.226 -0.159 -0.327 RESID 31 (R): 2.653 0.218 ----- -1.881 0.908 -0.163 RESID 32 (N): ----- -0.383 2.318 -3.044 -3.882 ----- RESID 33 (N): -4.200 -0.036 0.416 0.339 -0.274 -0.991 RESID 34 (E): -0.005 -0.038 -1.211 -0.456 -0.291 -0.789 RESID 35 (G): -2.154 ----- -0.152 -0.001 ----- -0.612 RESID 36 (Q): 0.356 0.602 ----- 0.686 -1.318 0.313 RESID 37 (Y): ----- ----- 0.913 -0.237 2.225 ----- RESID 38 (S): -1.154 0.863 0.446 -0.099 -2.011 0.040 RESID 39 (V): -0.098 0.310 0.629 -0.228 -0.850 -0.127 RESID 40 (W): -0.438 ----- 0.300 -0.310 2.177 0.360 RESID 41 (M): 1.271 0.209 0.852 2.056 0.404 -0.141 RESID 42 (D): -2.979 0.504 0.014 -0.140 -0.111 0.642 RESID 43 (G): 2.512 ----- -0.289 0.467 ----- -0.142 RESID 44 (R): -0.796 ----- 1.311 0.049 -0.360 0.026 RESID 45 (S): 5.142 -0.635 0.604 1.642 -1.761 0.302 RESID 46 (L): 1.644 -0.292 ----- 0.272 0.622 0.379 RESID 47 (P): ----- -0.102 -0.486 -1.081 -1.101 ----- RESID 48 (A): -2.189 -0.093 0.339 -0.407 -0.990 0.051 RESID 49 (G): -1.215 ----- -0.405 0.653 ----- 0.372 RESID 50 (W): -2.280 0.031 -1.713 -1.712 0.349 -0.302 RESID 51 (E): -2.882 ----- 0.036 -0.405 0.277 -0.544 RESID 52 (T): -0.887 ----- 0.415 1.657 -0.707 0.182 RESID 53 (V): 7.125 -0.009 1.509 0.474 -1.307 0.061 RESID 54 (G): 4.522 ----- -0.409 -0.120 ----- 0.639 RESID 55 (E): -2.552 -0.188 ----- ----- -2.002 -0.281 RESID 56 (P): ----- 0.336 0.496 0.586 0.130 ----- RESID 57 (A): -2.781 -0.023 ----- 1.197 -0.450 0.934 RESID 58 (T): -5.131 ----- -0.899 0.080 0.492 -0.296 RESID 59 (K): -3.903 -0.284 -0.379 1.831 -0.198 0.805 RESID 60 (Q): -2.422 -0.042 -0.195 0.227 -0.494 0.728 RESID 61 (Q): ----- -0.126 0.999 0.215 -0.030 -0.240 RESID 62 (C): 0.226 -0.246 -0.356 0.106 -0.291 0.091 RESID 63 (L): -0.746 -0.162 ----- -0.125 0.120 0.113 RESID 64 (Q): -0.463 -0.200 0.000 -0.433 -0.329 -0.376 RESID 65 (R): 0.633 -0.363 ----- 0.285 -0.426 0.096 RESID 66 (I): ----- -0.488 -0.775 1.348 -0.377 ----- RESID 67 (E): -2.896 -0.056 -0.196 0.360 0.160 -0.443 RESID 68 (Q): -0.876 -0.054 0.380 0.282 -0.098 -0.180 RESID 69 (L): 0.847 -0.314 -1.033 0.529 -0.745 0.336 RESID 70 (W): -0.802 ----- -0.618 -1.830 -2.045 -0.001 RESID 71 (T): 0.593 -0.212 -0.760 -0.958 0.929 0.246 RESID 72 (D): -0.586 0.231 ----- -1.333 0.537 -0.022 RESID 74 (V): 0.063 -0.067 ----- 0.868 1.367 0.015 RESID 75 (P): ----- -0.166 ----- 0.723 0.035 ----- RESID 76 (A): 2.920 0.061 -1.323 -0.946 0.602 0.142 RESID 77 (S): -1.593 0.144 -1.511 -2.010 0.402 -0.135 RESID 78 (V): -1.658 0.204 -0.345 -1.970 0.496 -0.269 RESID 79 (R): 3.347 0.107 ----- -1.436 0.981 -0.186 RESID 80 (E): 0.745 ----- ----- ----- 0.854 0.230 RESID 81 (H): ----- 0.104 -1.234 -2.467 0.024 ----- RESID 82 (L): 2.929 -0.044 -0.116 0.439 0.974 0.315 RESID 83 (N): 2.253 -0.080 ----- 0.775 -0.741 0.958 RESID 85 (H): ----- ----- -0.154 0.534 2.424 ----- RESID 86 (S): 1.621 ----- -0.269 -0.413 1.443 -0.139 RESID 87 (G): 1.215 ----- ----- 0.722 ----- 0.052 RESID 88 (P): ----- -0.290 -0.531 0.824 -1.280 ----- RESID 89 (G): 0.806 ----- -1.797 -0.973 ----- -0.014 RESID 90 (I): -4.944 0.199 0.702 0.863 3.990 0.009 RESID 91 (D): 0.088 -0.044 1.699 0.680 -2.270 0.826 RESID 92 (Y): -2.424 -0.369 0.333 1.072 -3.217 -0.236 RESID 93 (A): 0.502 -0.341 -0.179 1.825 -0.845 -0.997 RESID 94 (V): -1.447 -0.069 0.369 0.418 2.847 -0.532 DATA CS_STAT_INFO N RMS: 2.761 ppm Count: 73 Average Difference: 0.364 +/- 2.756 ppm DATA CS_STAT_INFO HA RMS: 0.280 ppm Count: 82 Average Difference: 0.011 +/- 0.281 ppm DATA CS_STAT_INFO C RMS: 0.968 ppm Count: 70 Average Difference: -0.007 +/- 0.975 ppm DATA CS_STAT_INFO CA RMS: 1.101 ppm Count: 84 Average Difference: -0.060 +/- 1.106 ppm DATA CS_STAT_INFO CB RMS: 1.310 ppm Count: 77 Average Difference: -0.036 +/- 1.319 ppm DATA CS_STAT_INFO HN RMS: 0.441 ppm Count: 74 Average Difference: -0.054 +/- 0.441 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 3.960 3.960 4.579 -0.619 RESID 2 (A): CA 51.700 51.700 51.749 -0.049 RESID 2 (A): CB 19.700 19.700 20.022 -0.322 RESID 8 (H): C 175.200 175.200 174.454 0.746 RESID 8 (H): CA 56.600 56.600 57.128 -0.528 RESID 8 (H): CB 30.800 30.800 29.323 1.477 RESID 9 (M): N 121.800 121.800 126.050 -4.250 RESID 9 (M): C 176.400 176.400 174.265 2.135 RESID 9 (M): CA 55.800 55.800 55.169 0.631 RESID 9 (M): CB 32.800 32.800 35.195 -2.395 RESID 9 (M): H 8.470 8.470 7.905 0.565 RESID 10 (G): N 109.800 109.800 113.137 -3.337 RESID 10 (G): C 174.100 174.100 174.684 -0.584 RESID 10 (G): CA 45.300 45.300 45.267 0.032 RESID 10 (G): H 8.490 8.490 8.628 -0.138 RESID 11 (T): N 113.600 113.600 118.058 -4.458 RESID 11 (T): HA 3.710 3.710 4.184 -0.474 RESID 11 (T): C 174.600 174.600 175.566 -0.966 RESID 11 (T): CA 62.400 62.400 64.619 -2.219 RESID 11 (T): CB 70.100 70.100 69.513 0.587 RESID 11 (T): H 8.100 8.100 8.273 -0.173 RESID 12 (L): N 123.900 123.900 118.156 5.744 RESID 12 (L): HA 4.300 4.300 4.510 -0.210 RESID 12 (L): C 177.400 177.400 176.736 0.664 RESID 12 (L): CA 55.600 55.600 55.750 -0.150 RESID 12 (L): CB 42.100 42.100 43.180 -1.080 RESID 12 (L): H 8.350 8.350 7.886 0.464 RESID 13 (E): N 121.300 121.300 118.759 2.541 RESID 13 (E): HA 4.190 4.190 4.564 -0.374 RESID 13 (E): C 176.200 176.200 175.053 1.147 RESID 13 (E): CA 56.900 56.900 55.594 1.306 RESID 13 (E): CB 30.000 30.000 31.529 -1.529 RESID 13 (E): H 8.420 8.420 8.327 0.093 RESID 14 (A): N 124.100 124.100 124.016 0.084 RESID 14 (A): HA 4.260 4.260 4.411 -0.151 RESID 14 (A): C 177.700 177.700 176.136 1.564 RESID 14 (A): CA 52.700 52.700 52.416 0.284 RESID 14 (A): CB 19.100 19.100 19.893 -0.793 RESID 14 (A): H 8.260 8.260 8.135 0.125 RESID 15 (Q): N 119.100 119.100 120.031 -0.931 RESID 15 (Q): HA 4.360 4.360 4.106 0.254 RESID 15 (Q): C 176.200 176.200 175.581 0.619 RESID 15 (Q): CA 55.900 55.900 56.359 -0.459 RESID 15 (Q): CB 29.300 29.300 27.772 1.528 RESID 15 (Q): H 8.340 8.340 8.580 -0.240 RESID 16 (T): N 114.600 114.600 111.297 3.303 RESID 16 (T): HA 4.320 4.320 4.259 0.061 RESID 16 (T): C 174.300 174.300 174.276 0.024 RESID 16 (T): CA 61.900 61.900 61.754 0.146 RESID 16 (T): CB 69.700 69.700 67.513 2.187 RESID 16 (T): H 8.160 8.160 8.087 0.073 RESID 17 (Q): N 122.200 122.200 125.390 -3.190 RESID 17 (Q): C 175.800 175.800 176.235 -0.435 RESID 17 (Q): CA 55.900 55.900 55.796 0.104 RESID 17 (Q): CB 29.600 29.600 28.994 0.606 RESID 17 (Q): H 8.410 8.410 7.918 0.492 RESID 18 (G): N 110.100 110.100 115.312 -5.212 RESID 18 (G): CA 44.600 44.600 44.098 0.502 RESID 18 (G): H 8.340 8.340 8.294 0.046 RESID 19 (P): HA 4.430 4.430 4.429 0.001 RESID 19 (P): C 177.500 177.500 176.792 0.708 RESID 19 (P): CA 63.500 63.500 62.483 1.017 RESID 19 (P): CB 32.100 32.100 32.363 -0.263 RESID 20 (G): N 109.600 109.600 110.294 -0.694 RESID 20 (G): C 174.000 174.000 172.676 1.324 RESID 20 (G): CA 45.200 45.200 44.954 0.246 RESID 20 (G): H 8.620 8.620 8.622 -0.002 RESID 21 (S): N 115.300 115.300 117.548 -2.248 RESID 21 (S): HA 4.460 4.460 4.761 -0.301 RESID 21 (S): C 174.700 174.700 173.376 1.324 RESID 21 (S): CA 58.400 58.400 57.977 0.423 RESID 21 (S): CB 64.000 64.000 64.760 -0.760 RESID 21 (S): H 8.240 8.240 8.462 -0.222 RESID 22 (M): N 122.000 122.000 126.148 -4.148 RESID 22 (M): HA 4.530 4.530 4.671 -0.141 RESID 22 (M): C 176.000 176.000 175.544 0.456 RESID 22 (M): CA 55.700 55.700 55.053 0.647 RESID 22 (M): CB 32.600 32.600 31.293 1.307 RESID 22 (M): H 8.570 8.570 8.469 0.101 RESID 23 (D): N 120.600 120.600 119.248 1.352 RESID 23 (D): HA 4.630 4.630 4.260 0.370 RESID 23 (D): C 175.700 175.700 174.974 0.726 RESID 23 (D): CA 54.800 54.800 55.504 -0.704 RESID 23 (D): CB 41.000 41.000 39.858 1.142 RESID 23 (D): H 8.330 8.330 8.171 0.159 RESID 24 (D): N 119.800 119.800 118.622 1.178 RESID 24 (D): HA 4.660 4.660 4.573 0.087 RESID 24 (D): C 175.800 175.800 176.006 -0.206 RESID 24 (D): CA 54.100 54.100 54.105 -0.005 RESID 24 (D): CB 41.300 41.300 42.125 -0.825 RESID 24 (D): H 8.250 8.250 8.122 0.128 RESID 25 (E): N 120.600 120.600 119.833 0.767 RESID 25 (E): HA 4.220 4.220 4.314 -0.094 RESID 25 (E): C 175.200 175.200 175.921 -0.721 RESID 25 (E): CA 56.400 56.400 56.301 0.099 RESID 25 (E): CB 30.500 30.500 29.002 1.498 RESID 25 (E): H 8.190 8.190 8.617 -0.427 RESID 26 (L): N 121.500 121.500 125.856 -4.356 RESID 26 (L): HA 4.540 4.540 4.322 0.218 RESID 26 (L): C 175.200 175.200 175.846 -0.646 RESID 26 (L): CA 54.000 54.000 54.550 -0.550 RESID 26 (L): CB 43.700 43.700 43.048 0.652 RESID 26 (L): H 8.270 8.270 8.611 -0.341 RESID 27 (Y): N 119.400 119.400 119.209 0.191 RESID 27 (Y): HA 4.970 4.970 5.184 -0.214 RESID 27 (Y): C 173.100 173.100 175.005 -1.905 RESID 27 (Y): CA 56.700 56.700 56.719 -0.019 RESID 27 (Y): CB 43.900 43.900 42.230 1.670 RESID 27 (Y): H 9.250 9.250 8.861 0.389 RESID 28 (F): N 114.700 114.700 119.365 -4.665 RESID 28 (F): HA 5.070 5.070 4.854 0.216 RESID 28 (F): C 178.100 178.100 174.496 3.604 RESID 28 (F): CA 57.100 57.100 56.367 0.733 RESID 28 (F): CB 42.500 42.500 44.158 -1.658 RESID 28 (F): H 9.510 9.510 9.258 0.252 RESID 29 (V): N 121.100 121.100 121.875 -0.775 RESID 29 (V): HA 4.480 4.480 4.723 -0.243 RESID 29 (V): C 175.200 175.200 175.027 0.173 RESID 29 (V): CA 64.000 64.000 62.429 1.571 RESID 29 (V): CB 31.900 31.900 32.390 -0.490 RESID 29 (V): H 9.110 9.110 8.916 0.194 RESID 30 (V): N 119.800 119.800 120.549 -0.749 RESID 30 (V): HA 5.550 5.550 5.403 0.147 RESID 30 (V): C 173.800 173.800 173.977 -0.177 RESID 30 (V): CA 58.000 58.000 59.522 -1.522 RESID 30 (V): CB 36.100 36.100 36.547 -0.447 RESID 30 (V): H 8.890 8.890 9.126 -0.236 RESID 31 (R): N 119.700 119.700 117.294 2.406 RESID 31 (R): HA 5.190 5.190 4.968 0.222 RESID 31 (R): CA 53.500 53.500 54.761 -1.261 RESID 31 (R): CB 34.100 34.100 33.682 0.418 RESID 31 (R): H 8.980 8.980 9.049 -0.069 RESID 32 (N): HA 4.240 4.240 4.965 -0.725 RESID 32 (N): C 176.600 176.600 174.585 2.015 RESID 32 (N): CA 49.700 49.700 52.834 -3.134 RESID 32 (N): CB 36.700 36.700 40.459 -3.759 RESID 33 (N): N 114.800 114.800 117.373 -2.573 RESID 33 (N): HA 4.290 4.290 4.326 -0.036 RESID 33 (N): C 175.600 175.600 174.997 0.603 RESID 33 (N): CA 55.500 55.500 55.436 0.064 RESID 33 (N): CB 37.800 37.800 37.468 0.332 RESID 33 (N): H 7.760 7.760 8.911 -1.151 RESID 34 (E): N 116.900 116.900 118.868 -1.968 RESID 34 (E): HA 4.310 4.310 4.239 0.071 RESID 34 (E): C 176.200 176.200 177.390 -1.190 RESID 34 (E): CA 55.900 55.900 56.312 -0.412 RESID 34 (E): CB 29.500 29.500 30.014 -0.513 RESID 34 (E): H 7.340 7.340 7.783 -0.443 RESID 35 (G): N 107.000 107.000 107.943 -0.943 RESID 35 (G): C 173.400 173.400 174.352 -0.952 RESID 35 (G): CA 45.400 45.400 45.298 0.102 RESID 35 (G): H 7.720 7.720 8.537 -0.817 RESID 36 (Q): N 117.700 117.700 118.214 -0.514 RESID 36 (Q): HA 4.280 4.280 3.446 0.834 RESID 36 (Q): CA 54.500 54.500 54.410 0.090 RESID 36 (Q): CB 29.500 29.500 30.636 -1.136 RESID 36 (Q): H 7.570 7.570 7.399 0.171 RESID 37 (Y): C 176.300 176.300 175.259 1.041 RESID 37 (Y): CA 57.500 57.500 57.705 -0.205 RESID 37 (Y): CB 42.800 42.800 40.663 2.137 RESID 38 (S): N 114.700 114.700 115.592 -0.892 RESID 38 (S): HA 5.770 5.770 4.913 0.857 RESID 38 (S): C 173.100 173.100 172.927 0.173 RESID 38 (S): CA 57.300 57.300 57.340 -0.040 RESID 38 (S): CB 64.400 64.400 66.296 -1.896 RESID 38 (S): H 9.230 9.230 8.995 0.235 RESID 39 (V): N 114.000 114.000 116.407 -2.407 RESID 39 (V): HA 5.700 5.700 5.356 0.344 RESID 39 (V): C 175.200 175.200 174.898 0.302 RESID 39 (V): CA 59.900 59.900 60.842 -0.942 RESID 39 (V): CB 34.800 34.800 35.363 -0.563 RESID 39 (V): H 8.430 8.430 8.427 0.003 RESID 40 (W): N 126.600 126.600 126.863 -0.263 RESID 40 (W): C 174.000 174.000 174.018 -0.018 RESID 40 (W): CA 56.500 56.500 56.283 0.217 RESID 40 (W): CB 35.700 35.700 33.464 2.236 RESID 40 (W): H 9.590 9.590 9.297 0.293 RESID 41 (M): N 127.700 127.700 126.780 0.920 RESID 41 (M): HA 3.470 3.470 3.409 0.061 RESID 41 (M): C 175.000 175.000 174.099 0.901 RESID 41 (M): CA 56.900 56.900 54.556 2.345 RESID 41 (M): CB 33.800 33.800 33.907 -0.107 RESID 41 (M): H 7.860 7.860 8.059 -0.199 RESID 42 (D): N 123.400 123.400 125.730 -2.330 RESID 42 (D): HA 4.520 4.520 3.849 0.671 RESID 42 (D): C 176.800 176.800 177.179 -0.379 RESID 42 (D): CA 55.500 55.500 54.947 0.554 RESID 42 (D): CB 41.500 41.500 41.577 -0.077 RESID 42 (D): H 8.290 8.290 7.624 0.666 RESID 43 (G): N 113.300 113.300 107.497 5.803 RESID 43 (G): C 174.000 174.000 173.423 0.577 RESID 43 (G): CA 45.300 45.300 45.107 0.193 RESID 43 (G): H 8.350 8.350 8.581 -0.231 RESID 44 (R): N 119.600 119.600 118.693 0.907 RESID 44 (R): C 176.600 176.600 174.601 1.999 RESID 44 (R): CA 54.800 54.800 54.444 0.356 RESID 44 (R): CB 31.500 31.500 32.546 -1.046 RESID 44 (R): H 7.560 7.560 7.595 -0.035 RESID 45 (S): N 121.000 121.000 115.838 5.162 RESID 45 (S): HA 4.310 4.310 5.034 -0.724 RESID 45 (S): C 174.300 174.300 173.985 0.315 RESID 45 (S): CA 59.400 59.400 57.643 1.757 RESID 45 (S): CB 63.200 63.200 64.987 -1.787 RESID 45 (S): H 8.830 8.830 8.535 0.295 RESID 46 (L): N 127.900 127.900 126.628 1.272 RESID 46 (L): HA 3.850 3.850 4.000 -0.150 RESID 46 (L): CA 53.000 53.000 53.243 -0.243 RESID 46 (L): CB 42.200 42.200 41.422 0.778 RESID 46 (L): H 8.610 8.610 8.268 0.342 RESID 47 (P): HA 4.180 4.180 4.419 -0.239 RESID 47 (P): C 175.700 175.700 176.298 -0.598 RESID 47 (P): CA 61.800 61.800 62.231 -0.431 RESID 47 (P): CB 31.100 31.100 32.314 -1.214 RESID 48 (A): N 123.600 123.600 124.220 -0.620 RESID 48 (A): HA 4.100 4.100 4.155 -0.055 RESID 48 (A): C 178.800 178.800 178.387 0.413 RESID 48 (A): CA 53.500 53.500 53.954 -0.454 RESID 48 (A): CB 18.200 18.200 18.891 -0.691 RESID 48 (A): H 8.260 8.260 8.249 0.011 RESID 49 (G): N 110.200 110.200 111.476 -1.276 RESID 49 (G): C 173.800 173.800 173.879 -0.079 RESID 49 (G): CA 45.100 45.100 44.566 0.534 RESID 49 (G): H 8.720 8.720 8.515 0.205 RESID 50 (W): N 119.900 119.900 121.980 -2.080 RESID 50 (W): HA 4.670 4.670 4.929 -0.259 RESID 50 (W): C 174.900 174.900 175.598 -0.698 RESID 50 (W): CA 56.200 56.200 56.835 -0.635 RESID 50 (W): CB 30.400 30.400 30.732 -0.332 RESID 50 (W): H 7.640 7.640 7.986 -0.346 RESID 51 (E): N 118.200 118.200 120.244 -2.044 RESID 51 (E): C 175.400 175.400 175.447 -0.047 RESID 51 (E): CA 54.300 54.300 54.383 -0.083 RESID 51 (E): CB 33.600 33.600 32.434 1.167 RESID 51 (E): H 8.650 8.650 8.986 -0.336 RESID 52 (T): N 112.200 112.200 112.920 -0.720 RESID 52 (T): C 174.800 174.800 174.433 0.367 RESID 52 (T): CA 62.000 62.000 60.201 1.799 RESID 52 (T): CB 70.000 70.000 70.505 -0.506 RESID 52 (T): H 8.450 8.450 8.449 0.001 RESID 53 (V): N 122.300 122.300 114.062 8.238 RESID 53 (V): HA 4.270 4.270 4.463 -0.193 RESID 53 (V): C 176.200 176.200 173.899 2.301 RESID 53 (V): CA 61.300 61.300 60.626 0.674 RESID 53 (V): CB 33.000 33.000 34.626 -1.626 RESID 53 (V): H 8.800 8.800 8.751 0.049 RESID 54 (G): N 115.400 115.400 108.152 7.248 RESID 54 (G): C 173.100 173.100 173.001 0.099 RESID 54 (G): CA 44.900 44.900 45.177 -0.277 RESID 54 (G): H 8.830 8.830 8.220 0.610 RESID 55 (E): N 119.000 119.000 121.675 -2.675 RESID 55 (E): HA 4.720 4.720 4.747 -0.027 RESID 55 (E): CB 29.600 29.600 31.109 -1.509 RESID 55 (E): H 8.390 8.390 8.582 -0.192 RESID 56 (P): HA 4.420 4.420 3.985 0.435 RESID 56 (P): C 176.200 176.200 175.666 0.534 RESID 56 (P): CA 62.900 62.900 62.323 0.577 RESID 56 (P): CB 31.500 31.500 31.116 0.383 RESID 57 (A): N 124.300 124.300 127.550 -3.250 RESID 57 (A): HA 4.630 4.630 4.432 0.198 RESID 57 (A): CA 51.300 51.300 51.093 0.207 RESID 57 (A): CB 22.200 22.200 22.458 -0.258 RESID 57 (A): H 9.580 9.580 8.634 0.946 RESID 58 (T): N 108.700 108.700 114.327 -5.627 RESID 58 (T): C 175.700 175.700 176.430 -0.730 RESID 58 (T): CA 62.200 62.200 62.013 0.187 RESID 58 (T): CB 70.600 70.600 70.422 0.178 RESID 58 (T): H 8.070 8.070 8.100 -0.030 RESID 59 (K): N 123.400 123.400 124.029 -0.629 RESID 59 (K): HA 3.170 3.170 3.338 -0.168 RESID 59 (K): C 178.100 178.100 178.386 -0.286 RESID 59 (K): CA 61.300 61.300 60.069 1.231 RESID 59 (K): CB 31.700 31.700 31.777 -0.077 RESID 59 (K): H 9.420 9.420 8.772 0.648 RESID 60 (Q): N 114.800 114.800 117.137 -2.337 RESID 60 (Q): HA 3.870 3.870 3.938 -0.068 RESID 60 (Q): C 178.600 178.600 178.417 0.183 RESID 60 (Q): CA 59.200 59.200 59.063 0.137 RESID 60 (Q): CB 28.100 28.100 28.101 -0.001 RESID 60 (Q): H 8.610 8.610 8.542 0.068 RESID 61 (Q): HA 4.030 4.030 4.077 -0.047 RESID 61 (Q): C 179.700 179.700 178.239 1.461 RESID 61 (Q): CA 58.900 58.900 58.456 0.444 RESID 61 (Q): CB 28.700 28.700 28.334 0.366 RESID 61 (Q): H 7.690 7.690 7.763 -0.073 RESID 62 (C): N 118.800 118.800 119.703 -0.903 RESID 62 (C): HA 3.890 3.890 4.095 -0.205 RESID 62 (C): C 176.400 176.400 176.966 -0.566 RESID 62 (C): CA 64.800 64.800 64.201 0.600 RESID 62 (C): CB 27.200 27.200 27.683 -0.483 RESID 62 (C): H 8.460 8.460 8.102 0.358 RESID 63 (L): N 119.200 119.200 118.819 0.381 RESID 63 (L): HA 3.890 3.890 4.093 -0.203 RESID 63 (L): CA 58.100 58.100 58.221 -0.121 RESID 63 (L): CB 40.900 40.900 40.408 0.492 RESID 63 (L): H 8.350 8.350 8.136 0.214 RESID 64 (Q): N 119.000 119.000 120.304 -1.304 RESID 64 (Q): HA 4.030 4.030 4.198 -0.168 RESID 64 (Q): C 178.400 178.400 178.326 0.074 RESID 64 (Q): CA 58.600 58.600 58.783 -0.183 RESID 64 (Q): CB 28.300 28.300 28.567 -0.267 RESID 64 (Q): H 7.910 7.910 7.790 0.120 RESID 65 (R): N 120.000 120.000 120.106 -0.106 RESID 65 (R): HA 4.000 4.000 4.099 -0.099 RESID 65 (R): CA 59.300 59.300 59.481 -0.181 RESID 65 (R): CB 29.900 29.900 30.277 -0.377 RESID 65 (R): H 7.940 7.940 7.902 0.038 RESID 66 (I): HA 3.370 3.370 3.925 -0.555 RESID 66 (I): C 176.700 176.700 177.908 -1.208 RESID 66 (I): CA 65.500 65.500 64.376 1.125 RESID 66 (I): CB 37.900 37.900 37.752 0.148 RESID 67 (E): N 118.400 118.400 121.843 -3.443 RESID 67 (E): HA 3.950 3.950 4.129 -0.179 RESID 67 (E): C 178.600 178.600 179.133 -0.533 RESID 67 (E): CA 59.300 59.300 58.963 0.337 RESID 67 (E): CB 29.300 29.300 29.373 -0.073 RESID 67 (E): H 7.600 7.600 8.165 -0.565 RESID 68 (Q): N 116.400 116.400 115.647 0.753 RESID 68 (Q): HA 4.120 4.120 4.206 -0.086 RESID 68 (Q): C 177.400 177.400 177.261 0.139 RESID 68 (Q): CA 57.600 57.600 56.990 0.609 RESID 68 (Q): CB 28.600 28.600 28.770 -0.170 RESID 68 (Q): H 7.620 7.620 7.993 -0.373 RESID 69 (L): N 120.000 120.000 118.383 1.617 RESID 69 (L): HA 4.090 4.090 4.493 -0.403 RESID 69 (L): C 176.600 176.600 177.688 -1.088 RESID 69 (L): CA 56.800 56.800 56.212 0.588 RESID 69 (L): CB 41.900 41.900 42.752 -0.852 RESID 69 (L): H 7.900 7.900 7.292 0.608 RESID 70 (W): N 119.200 119.200 119.237 -0.037 RESID 70 (W): C 177.100 177.100 177.989 -0.889 RESID 70 (W): CA 58.000 58.000 59.712 -1.712 RESID 70 (W): CB 29.300 29.300 31.469 -2.169 RESID 70 (W): H 8.120 8.120 8.327 -0.207 RESID 71 (T): N 114.500 114.500 114.872 -0.372 RESID 71 (T): HA 4.160 4.160 4.316 -0.156 RESID 71 (T): C 174.700 174.700 175.207 -0.507 RESID 71 (T): CA 63.700 63.700 65.055 -1.355 RESID 71 (T): CB 69.500 69.500 68.305 1.195 RESID 71 (T): H 7.960 7.960 7.896 0.064 RESID 72 (D): N 120.700 120.700 120.022 0.678 RESID 72 (D): HA 4.560 4.560 4.345 0.215 RESID 72 (D): CA 55.000 55.000 56.132 -1.132 RESID 72 (D): CB 40.800 40.800 40.281 0.519 RESID 72 (D): H 8.140 8.140 8.087 0.053 RESID 74 (V): N 121.700 121.700 125.977 -4.277 RESID 74 (V): HA 4.340 4.340 4.398 -0.058 RESID 74 (V): CA 60.100 60.100 58.760 1.340 RESID 74 (V): CB 32.500 32.500 32.986 -0.486 RESID 74 (V): H 7.950 7.950 8.018 -0.068 RESID 75 (P): HA 4.380 4.380 4.506 -0.126 RESID 75 (P): CA 63.300 63.300 62.495 0.805 RESID 75 (P): CB 32.200 32.200 32.274 -0.074 RESID 76 (A): N 124.200 124.200 121.352 2.848 RESID 76 (A): HA 4.140 4.140 4.001 0.139 RESID 76 (A): C 178.400 178.400 179.835 -1.435 RESID 76 (A): CA 53.800 53.800 54.854 -1.054 RESID 76 (A): CB 18.700 18.700 18.147 0.553 RESID 76 (A): H 8.600 8.600 8.408 0.192 RESID 77 (S): N 112.900 112.900 113.741 -0.841 RESID 77 (S): HA 4.340 4.340 4.083 0.257 RESID 77 (S): C 175.200 175.200 176.252 -1.052 RESID 77 (S): CA 59.200 59.200 61.002 -1.802 RESID 77 (S): CB 63.200 63.200 62.765 0.435 RESID 77 (S): H 8.310 8.310 8.113 0.197 RESID 78 (V): N 121.700 121.700 121.560 0.140 RESID 78 (V): HA 4.020 4.020 3.570 0.450 RESID 78 (V): C 176.600 176.600 177.108 -0.508 RESID 78 (V): CA 63.400 63.400 65.926 -2.526 RESID 78 (V): CB 32.300 32.300 31.884 0.415 RESID 78 (V): H 7.810 7.810 8.060 -0.250 RESID 79 (R): N 121.900 121.900 118.471 3.429 RESID 79 (R): HA 4.160 4.160 4.043 0.117 RESID 79 (R): CA 57.300 57.300 59.970 -2.670 RESID 79 (R): CB 30.500 30.500 29.995 0.504 RESID 79 (R): H 8.100 8.100 7.805 0.295 RESID 80 (E): N 119.600 119.600 119.460 0.140 RESID 80 (E): CB 30.000 30.000 29.617 0.383 RESID 80 (E): H 8.260 8.260 7.964 0.296 RESID 81 (H): HA 4.550 4.550 4.590 -0.040 RESID 81 (H): C 175.600 175.600 176.588 -0.988 RESID 81 (H): CA 56.200 56.200 57.710 -1.510 RESID 81 (H): CB 30.400 30.400 31.337 -0.937 RESID 82 (L): N 121.500 121.500 120.405 1.095 RESID 82 (L): HA 4.260 4.260 4.363 -0.103 RESID 82 (L): C 177.200 177.200 176.628 0.572 RESID 82 (L): CA 55.600 55.600 55.460 0.140 RESID 82 (L): CB 42.100 42.100 43.170 -1.070 RESID 82 (L): H 8.120 8.120 7.966 0.154 RESID 83 (N): N 118.300 118.300 118.372 -0.072 RESID 83 (N): HA 4.640 4.640 4.592 0.048 RESID 83 (N): CA 53.500 53.500 54.240 -0.740 RESID 83 (N): CB 38.600 38.600 38.522 0.078 RESID 83 (N): H 8.400 8.400 8.035 0.365 RESID 85 (H): C 174.900 174.900 173.800 1.100 RESID 85 (H): CA 56.300 56.300 55.137 1.163 RESID 85 (H): CB 30.600 30.600 32.875 -2.275 RESID 86 (S): N 116.700 116.700 119.323 -2.623 RESID 86 (S): C 174.100 174.100 174.134 -0.034 RESID 86 (S): CA 58.400 58.400 58.365 0.035 RESID 86 (S): CB 64.300 64.300 62.632 1.668 RESID 86 (S): H 8.220 8.220 8.458 -0.238 RESID 87 (G): N 110.400 110.400 113.213 -2.813 RESID 87 (G): CA 44.500 44.500 44.156 0.344 RESID 87 (G): H 8.310 8.310 7.809 0.501 RESID 88 (P): HA 4.370 4.370 4.742 -0.372 RESID 88 (P): C 177.400 177.400 176.668 0.732 RESID 88 (P): CA 63.200 63.200 61.755 1.445 RESID 88 (P): CB 32.000 32.000 33.068 -1.068 RESID 89 (G): N 109.300 109.300 108.309 0.991 RESID 89 (G): C 173.800 173.800 174.789 -0.989 RESID 89 (G): CA 45.200 45.200 45.144 0.056 RESID 89 (G): H 8.500 8.500 8.136 0.364 RESID 90 (I): N 119.600 119.600 127.529 -7.929 RESID 90 (I): HA 4.080 4.080 4.144 -0.064 RESID 90 (I): C 175.400 175.400 175.552 -0.152 RESID 90 (I): CA 61.000 61.000 60.131 0.869 RESID 90 (I): CB 38.900 38.900 35.218 3.683 RESID 90 (I): H 7.910 7.910 8.295 -0.385 RESID 91 (D): N 123.400 123.400 126.453 -3.053 RESID 91 (D): HA 4.570 4.570 4.935 -0.365 RESID 91 (D): C 175.700 175.700 174.392 1.308 RESID 91 (D): CA 53.900 53.900 53.288 0.612 RESID 91 (D): CB 41.100 41.100 43.328 -2.228 RESID 91 (D): H 8.350 8.350 8.038 0.312 RESID 92 (Y): N 120.800 120.800 114.685 6.115 RESID 92 (Y): HA 4.460 4.460 5.065 -0.605 RESID 92 (Y): C 175.200 175.200 173.891 1.309 RESID 92 (Y): CA 58.000 58.000 57.588 0.412 RESID 92 (Y): CB 38.600 38.600 39.882 -1.282 RESID 92 (Y): H 8.050 8.050 8.180 -0.130 RESID 93 (A): N 124.700 124.700 124.489 0.211 RESID 93 (A): HA 4.300 4.300 4.398 -0.098 RESID 93 (A): C 177.100 177.100 175.779 1.321 RESID 93 (A): CA 52.400 52.400 51.449 0.951 RESID 93 (A): CB 19.300 19.300 19.401 -0.101 RESID 93 (A): H 8.170 8.170 8.092 0.078 RESID 94 (V): N 119.400 119.400 120.941 -1.541 RESID 94 (V): HA 4.050 4.050 3.911 0.139 RESID 94 (V): C 175.100 175.100 176.118 -1.018 RESID 94 (V): CA 62.400 62.400 63.060 -0.660 RESID 94 (V): CB 32.300 32.300 32.446 -0.146 RESID 94 (V): H 8.000 8.000 8.426 -0.426 N HA C CA CB H RESID 8 (H): ----- ----- 0.746 -0.528 1.477 ----- RESID 9 (M): -4.250 ----- 2.135 0.631 -2.395 0.565 RESID 10 (G): -3.337 ----- -0.584 0.032 ----- -0.138 RESID 11 (T): -4.458 -0.474 -0.966 -2.219 0.587 -0.173 RESID 12 (L): 5.744 -0.210 0.664 -0.150 -1.080 0.464 RESID 13 (E): 2.541 -0.374 1.147 1.306 -1.529 0.093 RESID 14 (A): 0.084 -0.151 1.564 0.284 -0.793 0.125 RESID 15 (Q): -0.931 0.254 0.619 -0.459 1.528 -0.240 RESID 16 (T): 3.303 0.061 0.024 0.146 2.187 0.073 RESID 17 (Q): -3.190 ----- -0.435 0.104 0.606 0.492 RESID 18 (G): -5.212 ----- ----- 0.502 ----- 0.046 RESID 19 (P): ----- 0.001 0.708 1.017 -0.263 ----- RESID 20 (G): -0.694 ----- 1.324 0.246 ----- -0.002 RESID 21 (S): -2.248 -0.301 1.324 0.423 -0.760 -0.222 RESID 22 (M): -4.148 -0.141 0.456 0.647 1.307 0.101 RESID 23 (D): 1.352 0.370 0.726 -0.704 1.142 0.159 RESID 24 (D): 1.178 0.087 -0.206 -0.005 -0.825 0.128 RESID 25 (E): 0.767 -0.094 -0.721 0.099 1.498 -0.427 RESID 26 (L): -4.356 0.218 -0.646 -0.550 0.652 -0.341 RESID 27 (Y): 0.191 -0.214 -1.905 -0.019 1.670 0.389 RESID 28 (F): -4.665 0.216 3.604 0.733 -1.658 0.252 RESID 29 (V): -0.775 -0.243 0.173 1.571 -0.490 0.194 RESID 30 (V): -0.749 0.147 -0.177 -1.522 -0.447 -0.236 RESID 31 (R): 2.406 0.222 ----- -1.261 0.418 -0.069 RESID 32 (N): ----- -0.725 2.015 -3.134 -3.759 ----- RESID 33 (N): -2.573 -0.036 0.603 0.064 0.332 -1.151 RESID 34 (E): -1.968 0.071 -1.190 -0.412 -0.513 -0.443 RESID 35 (G): -0.943 ----- -0.952 0.102 ----- -0.817 RESID 36 (Q): -0.514 0.834 ----- 0.090 -1.136 0.171 RESID 37 (Y): ----- ----- 1.041 -0.205 2.137 ----- RESID 38 (S): -0.892 0.857 0.173 -0.040 -1.896 0.235 RESID 39 (V): -2.407 0.344 0.302 -0.942 -0.563 0.003 RESID 40 (W): -0.263 ----- -0.018 0.217 2.236 0.293 RESID 41 (M): 0.920 0.061 0.901 2.345 -0.107 -0.199 RESID 42 (D): -2.330 0.671 -0.379 0.554 -0.077 0.666 RESID 43 (G): 5.803 ----- 0.577 0.193 ----- -0.231 RESID 44 (R): 0.907 ----- 1.999 0.356 -1.046 -0.035 RESID 45 (S): 5.162 -0.724 0.315 1.757 -1.787 0.295 RESID 46 (L): 1.272 -0.150 ----- -0.243 0.778 0.342 RESID 47 (P): ----- -0.239 -0.598 -0.431 -1.214 ----- RESID 48 (A): -0.620 -0.055 0.413 -0.454 -0.691 0.011 RESID 49 (G): -1.276 ----- -0.079 0.534 ----- 0.205 RESID 50 (W): -2.080 -0.259 -0.698 -0.635 -0.332 -0.346 RESID 51 (E): -2.044 ----- -0.047 -0.083 1.167 -0.336 RESID 52 (T): -0.720 ----- 0.367 1.799 -0.506 0.001 RESID 53 (V): 8.238 -0.193 2.301 0.674 -1.626 0.049 RESID 54 (G): 7.248 ----- 0.099 -0.277 ----- 0.610 RESID 55 (E): -2.675 -0.027 ----- ----- -1.509 -0.192 RESID 56 (P): ----- 0.435 0.534 0.577 0.383 ----- RESID 57 (A): -3.250 0.198 ----- 0.207 -0.258 0.946 RESID 58 (T): -5.627 ----- -0.730 0.187 0.178 -0.030 RESID 59 (K): -0.629 -0.168 -0.286 1.231 -0.077 0.648 RESID 60 (Q): -2.337 -0.068 0.183 0.137 -0.001 0.068 RESID 61 (Q): ----- -0.047 1.461 0.444 0.366 -0.073 RESID 62 (C): -0.903 -0.205 -0.566 0.600 -0.483 0.358 RESID 63 (L): 0.381 -0.203 ----- -0.121 0.492 0.214 RESID 64 (Q): -1.304 -0.168 0.074 -0.183 -0.267 0.120 RESID 65 (R): -0.106 -0.099 ----- -0.181 -0.377 0.038 RESID 66 (I): ----- -0.555 -1.208 1.125 0.148 ----- RESID 67 (E): -3.443 -0.179 -0.533 0.337 -0.073 -0.565 RESID 68 (Q): 0.753 -0.086 0.139 0.609 -0.170 -0.373 RESID 69 (L): 1.617 -0.403 -1.088 0.588 -0.852 0.608 RESID 70 (W): -0.037 ----- -0.889 -1.712 -2.169 -0.207 RESID 71 (T): -0.372 -0.156 -0.507 -1.355 1.195 0.064 RESID 72 (D): 0.678 0.215 ----- -1.132 0.519 0.053 RESID 74 (V): -4.277 -0.058 ----- 1.340 -0.486 -0.068 RESID 75 (P): ----- -0.126 ----- 0.805 -0.074 ----- RESID 76 (A): 2.848 0.139 -1.435 -1.054 0.553 0.192 RESID 77 (S): -0.841 0.257 -1.052 -1.802 0.435 0.197 RESID 78 (V): 0.140 0.450 -0.508 -2.526 0.415 -0.250 RESID 79 (R): 3.429 0.117 ----- -2.670 0.504 0.295 RESID 80 (E): 0.140 ----- ----- ----- 0.383 0.296 RESID 81 (H): ----- -0.040 -0.988 -1.510 -0.937 ----- RESID 82 (L): 1.095 -0.103 0.572 0.140 -1.070 0.154 RESID 83 (N): -0.072 0.048 ----- -0.740 0.078 0.365 RESID 85 (H): ----- ----- 1.100 1.163 -2.275 ----- RESID 86 (S): -2.623 ----- -0.034 0.035 1.668 -0.238 RESID 87 (G): -2.813 ----- ----- 0.344 ----- 0.501 RESID 88 (P): ----- -0.372 0.732 1.445 -1.068 ----- RESID 89 (G): 0.991 ----- -0.989 0.056 ----- 0.364 RESID 90 (I): -7.929 -0.064 -0.152 0.869 3.683 -0.385 RESID 91 (D): -3.053 -0.365 1.308 0.612 -2.228 0.312 RESID 92 (Y): 6.115 -0.605 1.309 0.412 -1.282 -0.130 RESID 93 (A): 0.211 -0.098 1.321 0.951 -0.101 0.078 RESID 94 (V): -1.541 0.139 -1.018 -0.660 -0.146 -0.426 DATA CS_STAT_INFO N RMS: 3.034 ppm Count: 73 Average Difference: 0.493 +/- 3.015 ppm DATA CS_STAT_INFO HA RMS: 0.324 ppm Count: 82 Average Difference: -0.002 +/- 0.326 ppm DATA CS_STAT_INFO C RMS: 1.031 ppm Count: 70 Average Difference: -0.192 +/- 1.020 ppm DATA CS_STAT_INFO CA RMS: 0.990 ppm Count: 84 Average Difference: -0.008 +/- 0.996 ppm DATA CS_STAT_INFO CB RMS: 1.232 ppm Count: 77 Average Difference: 0.143 +/- 1.231 ppm DATA CS_STAT_INFO HN RMS: 0.352 ppm Count: 74 Average Difference: -0.047 +/- 0.351 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 3.960 3.960 4.221 -0.261 RESID 2 (A): CA 51.700 51.700 54.315 -2.615 RESID 2 (A): CB 19.700 19.700 18.882 0.818 RESID 8 (H): C 175.200 175.200 173.983 1.217 RESID 8 (H): CA 56.600 56.600 56.552 0.048 RESID 8 (H): CB 30.800 30.800 30.354 0.446 RESID 9 (M): N 121.800 121.800 124.916 -3.116 RESID 9 (M): C 176.400 176.400 174.232 2.168 RESID 9 (M): CA 55.800 55.800 55.143 0.657 RESID 9 (M): CB 32.800 32.800 34.967 -2.167 RESID 9 (M): H 8.470 8.470 8.409 0.061 RESID 10 (G): N 109.800 109.800 111.570 -1.770 RESID 10 (G): C 174.100 174.100 174.664 -0.564 RESID 10 (G): CA 45.300 45.300 44.842 0.458 RESID 10 (G): H 8.490 8.490 8.294 0.196 RESID 11 (T): N 113.600 113.600 114.710 -1.110 RESID 11 (T): HA 3.710 3.710 4.250 -0.540 RESID 11 (T): C 174.600 174.600 175.573 -0.973 RESID 11 (T): CA 62.400 62.400 64.165 -1.765 RESID 11 (T): CB 70.100 70.100 69.259 0.841 RESID 11 (T): H 8.100 8.100 8.400 -0.300 RESID 12 (L): N 123.900 123.900 117.347 6.553 RESID 12 (L): HA 4.300 4.300 4.615 -0.315 RESID 12 (L): C 177.400 177.400 176.318 1.082 RESID 12 (L): CA 55.600 55.600 54.903 0.697 RESID 12 (L): CB 42.100 42.100 42.951 -0.851 RESID 12 (L): H 8.350 8.350 7.702 0.648 RESID 13 (E): N 121.300 121.300 120.887 0.413 RESID 13 (E): HA 4.190 4.190 4.314 -0.124 RESID 13 (E): C 176.200 176.200 175.706 0.494 RESID 13 (E): CA 56.900 56.900 56.340 0.560 RESID 13 (E): CB 30.000 30.000 28.011 1.989 RESID 13 (E): H 8.420 8.420 8.572 -0.152 RESID 14 (A): N 124.100 124.100 127.182 -3.082 RESID 14 (A): HA 4.260 4.260 4.610 -0.350 RESID 14 (A): C 177.700 177.700 176.230 1.470 RESID 14 (A): CA 52.700 52.700 51.748 0.952 RESID 14 (A): CB 19.100 19.100 20.035 -0.935 RESID 14 (A): H 8.260 8.260 7.854 0.406 RESID 15 (Q): N 119.100 119.100 116.789 2.311 RESID 15 (Q): HA 4.360 4.360 4.238 0.122 RESID 15 (Q): C 176.200 176.200 175.663 0.537 RESID 15 (Q): CA 55.900 55.900 55.597 0.303 RESID 15 (Q): CB 29.300 29.300 29.344 -0.044 RESID 15 (Q): H 8.340 8.340 7.624 0.716 RESID 16 (T): N 114.600 114.600 113.170 1.430 RESID 16 (T): HA 4.320 4.320 4.420 -0.100 RESID 16 (T): C 174.300 174.300 173.949 0.351 RESID 16 (T): CA 61.900 61.900 62.835 -0.935 RESID 16 (T): CB 69.700 69.700 69.187 0.513 RESID 16 (T): H 8.160 8.160 8.308 -0.148 RESID 17 (Q): N 122.200 122.200 119.124 3.076 RESID 17 (Q): C 175.800 175.800 174.176 1.624 RESID 17 (Q): CA 55.900 55.900 54.393 1.507 RESID 17 (Q): CB 29.600 29.600 30.676 -1.076 RESID 17 (Q): H 8.410 8.410 7.764 0.646 RESID 18 (G): N 110.100 110.100 105.998 4.102 RESID 18 (G): CA 44.600 44.600 43.362 1.238 RESID 18 (G): H 8.340 8.340 8.448 -0.108 RESID 19 (P): HA 4.430 4.430 4.364 0.066 RESID 19 (P): C 177.500 177.500 176.551 0.949 RESID 19 (P): CA 63.500 63.500 62.759 0.741 RESID 19 (P): CB 32.100 32.100 30.618 1.482 RESID 20 (G): N 109.600 109.600 111.768 -2.168 RESID 20 (G): C 174.000 174.000 173.626 0.374 RESID 20 (G): CA 45.200 45.200 44.671 0.529 RESID 20 (G): H 8.620 8.620 8.399 0.221 RESID 21 (S): N 115.300 115.300 117.253 -1.953 RESID 21 (S): HA 4.460 4.460 4.751 -0.291 RESID 21 (S): C 174.700 174.700 174.448 0.252 RESID 21 (S): CA 58.400 58.400 57.519 0.881 RESID 21 (S): CB 64.000 64.000 64.298 -0.298 RESID 21 (S): H 8.240 8.240 7.960 0.280 RESID 22 (M): N 122.000 122.000 122.057 -0.057 RESID 22 (M): HA 4.530 4.530 4.824 -0.294 RESID 22 (M): C 176.000 176.000 175.528 0.472 RESID 22 (M): CA 55.700 55.700 54.884 0.816 RESID 22 (M): CB 32.600 32.600 32.572 0.028 RESID 22 (M): H 8.570 8.570 8.589 -0.019 RESID 23 (D): N 120.600 120.600 122.375 -1.775 RESID 23 (D): HA 4.630 4.630 4.804 -0.174 RESID 23 (D): C 175.700 175.700 175.510 0.190 RESID 23 (D): CA 54.800 54.800 53.640 1.160 RESID 23 (D): CB 41.000 41.000 44.115 -3.115 RESID 23 (D): H 8.330 8.330 7.595 0.735 RESID 24 (D): N 119.800 119.800 122.146 -2.346 RESID 24 (D): HA 4.660 4.660 4.535 0.125 RESID 24 (D): C 175.800 175.800 176.360 -0.560 RESID 24 (D): CA 54.100 54.100 55.174 -1.074 RESID 24 (D): CB 41.300 41.300 41.392 -0.092 RESID 24 (D): H 8.250 8.250 8.602 -0.352 RESID 25 (E): N 120.600 120.600 121.672 -1.072 RESID 25 (E): HA 4.220 4.220 4.338 -0.118 RESID 25 (E): C 175.200 175.200 175.633 -0.433 RESID 25 (E): CA 56.400 56.400 55.271 1.129 RESID 25 (E): CB 30.500 30.500 27.683 2.817 RESID 25 (E): H 8.190 8.190 8.027 0.163 RESID 26 (L): N 121.500 121.500 124.736 -3.236 RESID 26 (L): HA 4.540 4.540 4.232 0.308 RESID 26 (L): C 175.200 175.200 176.101 -0.901 RESID 26 (L): CA 54.000 54.000 55.100 -1.100 RESID 26 (L): CB 43.700 43.700 42.812 0.888 RESID 26 (L): H 8.270 8.270 8.077 0.193 RESID 27 (Y): N 119.400 119.400 117.275 2.125 RESID 27 (Y): HA 4.970 4.970 5.019 -0.049 RESID 27 (Y): C 173.100 173.100 174.951 -1.851 RESID 27 (Y): CA 56.700 56.700 57.222 -0.522 RESID 27 (Y): CB 43.900 43.900 42.532 1.368 RESID 27 (Y): H 9.250 9.250 8.660 0.590 RESID 28 (F): N 114.700 114.700 120.244 -5.544 RESID 28 (F): HA 5.070 5.070 4.841 0.229 RESID 28 (F): C 178.100 178.100 174.198 3.902 RESID 28 (F): CA 57.100 57.100 56.585 0.515 RESID 28 (F): CB 42.500 42.500 43.608 -1.108 RESID 28 (F): H 9.510 9.510 9.355 0.155 RESID 29 (V): N 121.100 121.100 121.443 -0.343 RESID 29 (V): HA 4.480 4.480 4.692 -0.212 RESID 29 (V): C 175.200 175.200 174.936 0.264 RESID 29 (V): CA 64.000 64.000 62.014 1.986 RESID 29 (V): CB 31.900 31.900 32.670 -0.770 RESID 29 (V): H 9.110 9.110 8.824 0.286 RESID 30 (V): N 119.800 119.800 119.701 0.099 RESID 30 (V): HA 5.550 5.550 5.498 0.052 RESID 30 (V): C 173.800 173.800 174.114 -0.314 RESID 30 (V): CA 58.000 58.000 58.880 -0.880 RESID 30 (V): CB 36.100 36.100 36.088 0.012 RESID 30 (V): H 8.890 8.890 9.079 -0.189 RESID 31 (R): N 119.700 119.700 116.910 2.790 RESID 31 (R): HA 5.190 5.190 4.717 0.473 RESID 31 (R): CA 53.500 53.500 54.973 -1.473 RESID 31 (R): CB 34.100 34.100 33.111 0.989 RESID 31 (R): H 8.980 8.980 8.967 0.013 RESID 32 (N): HA 4.240 4.240 4.975 -0.735 RESID 32 (N): C 176.600 176.600 174.974 1.626 RESID 32 (N): CA 49.700 49.700 52.995 -3.295 RESID 32 (N): CB 36.700 36.700 41.124 -4.424 RESID 33 (N): N 114.800 114.800 116.936 -2.136 RESID 33 (N): HA 4.290 4.290 4.294 -0.004 RESID 33 (N): C 175.600 175.600 175.292 0.308 RESID 33 (N): CA 55.500 55.500 55.136 0.364 RESID 33 (N): CB 37.800 37.800 37.041 0.759 RESID 33 (N): H 7.760 7.760 8.856 -1.096 RESID 34 (E): N 116.900 116.900 118.373 -1.473 RESID 34 (E): HA 4.310 4.310 4.325 -0.015 RESID 34 (E): C 176.200 176.200 177.524 -1.324 RESID 34 (E): CA 55.900 55.900 56.245 -0.345 RESID 34 (E): CB 29.500 29.500 29.730 -0.230 RESID 34 (E): H 7.340 7.340 7.881 -0.541 RESID 35 (G): N 107.000 107.000 107.981 -0.981 RESID 35 (G): C 173.400 173.400 173.704 -0.304 RESID 35 (G): CA 45.400 45.400 45.392 0.008 RESID 35 (G): H 7.720 7.720 8.516 -0.796 RESID 36 (Q): N 117.700 117.700 118.315 -0.615 RESID 36 (Q): HA 4.280 4.280 4.215 0.065 RESID 36 (Q): CA 54.500 54.500 54.102 0.398 RESID 36 (Q): CB 29.500 29.500 31.195 -1.695 RESID 36 (Q): H 7.570 7.570 7.526 0.044 RESID 37 (Y): C 176.300 176.300 175.868 0.432 RESID 37 (Y): CA 57.500 57.500 57.480 0.020 RESID 37 (Y): CB 42.800 42.800 40.962 1.838 RESID 38 (S): N 114.700 114.700 115.039 -0.339 RESID 38 (S): HA 5.770 5.770 4.886 0.884 RESID 38 (S): C 173.100 173.100 172.801 0.299 RESID 38 (S): CA 57.300 57.300 57.596 -0.296 RESID 38 (S): CB 64.400 64.400 66.512 -2.112 RESID 38 (S): H 9.230 9.230 8.871 0.359 RESID 39 (V): N 114.000 114.000 116.027 -2.027 RESID 39 (V): HA 5.700 5.700 5.288 0.412 RESID 39 (V): C 175.200 175.200 174.604 0.596 RESID 39 (V): CA 59.900 59.900 60.499 -0.599 RESID 39 (V): CB 34.800 34.800 35.897 -1.097 RESID 39 (V): H 8.430 8.430 8.572 -0.142 RESID 40 (W): N 126.600 126.600 124.983 1.617 RESID 40 (W): C 174.000 174.000 173.817 0.183 RESID 40 (W): CA 56.500 56.500 56.266 0.235 RESID 40 (W): CB 35.700 35.700 33.866 1.834 RESID 40 (W): H 9.590 9.590 9.378 0.212 RESID 41 (M): N 127.700 127.700 124.622 3.078 RESID 41 (M): HA 3.470 3.470 3.429 0.041 RESID 41 (M): C 175.000 175.000 174.139 0.861 RESID 41 (M): CA 56.900 56.900 54.783 2.117 RESID 41 (M): CB 33.800 33.800 33.455 0.345 RESID 41 (M): H 7.860 7.860 7.754 0.106 RESID 42 (D): N 123.400 123.400 126.521 -3.121 RESID 42 (D): HA 4.520 4.520 4.479 0.041 RESID 42 (D): C 176.800 176.800 177.158 -0.358 RESID 42 (D): CA 55.500 55.500 55.809 -0.308 RESID 42 (D): CB 41.500 41.500 41.737 -0.237 RESID 42 (D): H 8.290 8.290 7.955 0.335 RESID 43 (G): N 113.300 113.300 113.281 0.019 RESID 43 (G): C 174.000 174.000 174.318 -0.318 RESID 43 (G): CA 45.300 45.300 45.000 0.300 RESID 43 (G): H 8.350 8.350 8.499 -0.149 RESID 44 (R): N 119.600 119.600 122.627 -3.027 RESID 44 (R): C 176.600 176.600 175.985 0.615 RESID 44 (R): CA 54.800 54.800 55.135 -0.335 RESID 44 (R): CB 31.500 31.500 31.495 0.005 RESID 44 (R): H 7.560 7.560 7.656 -0.096 RESID 45 (S): N 121.000 121.000 118.949 2.051 RESID 45 (S): HA 4.310 4.310 4.629 -0.319 RESID 45 (S): C 174.300 174.300 174.366 -0.066 RESID 45 (S): CA 59.400 59.400 58.059 1.341 RESID 45 (S): CB 63.200 63.200 63.481 -0.281 RESID 45 (S): H 8.830 8.830 8.677 0.153 RESID 46 (L): N 127.900 127.900 126.798 1.102 RESID 46 (L): HA 3.850 3.850 4.113 -0.263 RESID 46 (L): CA 53.000 53.000 52.931 0.069 RESID 46 (L): CB 42.200 42.200 41.597 0.603 RESID 46 (L): H 8.610 8.610 8.475 0.135 RESID 47 (P): HA 4.180 4.180 4.382 -0.202 RESID 47 (P): C 175.700 175.700 175.931 -0.231 RESID 47 (P): CA 61.800 61.800 62.051 -0.251 RESID 47 (P): CB 31.100 31.100 32.143 -1.043 RESID 48 (A): N 123.600 123.600 124.241 -0.641 RESID 48 (A): HA 4.100 4.100 4.149 -0.049 RESID 48 (A): C 178.800 178.800 178.418 0.382 RESID 48 (A): CA 53.500 53.500 54.067 -0.567 RESID 48 (A): CB 18.200 18.200 19.009 -0.809 RESID 48 (A): H 8.260 8.260 8.223 0.037 RESID 49 (G): N 110.200 110.200 111.080 -0.880 RESID 49 (G): C 173.800 173.800 174.441 -0.641 RESID 49 (G): CA 45.100 45.100 44.536 0.564 RESID 49 (G): H 8.720 8.720 8.336 0.384 RESID 50 (W): N 119.900 119.900 122.114 -2.214 RESID 50 (W): HA 4.670 4.670 4.675 -0.005 RESID 50 (W): C 174.900 174.900 175.963 -1.063 RESID 50 (W): CA 56.200 56.200 57.529 -1.329 RESID 50 (W): CB 30.400 30.400 30.340 0.060 RESID 50 (W): H 7.640 7.640 8.044 -0.404 RESID 51 (E): N 118.200 118.200 118.706 -0.506 RESID 51 (E): C 175.400 175.400 175.164 0.236 RESID 51 (E): CA 54.300 54.300 54.788 -0.488 RESID 51 (E): CB 33.600 33.600 32.595 1.005 RESID 51 (E): H 8.650 8.650 8.942 -0.292 RESID 52 (T): N 112.200 112.200 113.371 -1.171 RESID 52 (T): C 174.800 174.800 174.304 0.496 RESID 52 (T): CA 62.000 62.000 60.052 1.948 RESID 52 (T): CB 70.000 70.000 70.315 -0.315 RESID 52 (T): H 8.450 8.450 8.464 -0.014 RESID 53 (V): N 122.300 122.300 114.457 7.843 RESID 53 (V): HA 4.270 4.270 4.550 -0.280 RESID 53 (V): C 176.200 176.200 174.369 1.831 RESID 53 (V): CA 61.300 61.300 60.799 0.501 RESID 53 (V): CB 33.000 33.000 34.914 -1.914 RESID 53 (V): H 8.800 8.800 8.448 0.352 RESID 54 (G): N 115.400 115.400 109.564 5.836 RESID 54 (G): C 173.100 173.100 173.328 -0.228 RESID 54 (G): CA 44.900 44.900 45.044 -0.144 RESID 54 (G): H 8.830 8.830 8.309 0.521 RESID 55 (E): N 119.000 119.000 121.806 -2.806 RESID 55 (E): HA 4.720 4.720 4.698 0.022 RESID 55 (E): CB 29.600 29.600 30.431 -0.831 RESID 55 (E): H 8.390 8.390 8.619 -0.229 RESID 56 (P): HA 4.420 4.420 4.312 0.108 RESID 56 (P): C 176.200 176.200 175.761 0.439 RESID 56 (P): CA 62.900 62.900 62.380 0.520 RESID 56 (P): CB 31.500 31.500 31.133 0.367 RESID 57 (A): N 124.300 124.300 126.693 -2.393 RESID 57 (A): HA 4.630 4.630 4.546 0.084 RESID 57 (A): CA 51.300 51.300 50.659 0.641 RESID 57 (A): CB 22.200 22.200 21.290 0.910 RESID 57 (A): H 9.580 9.580 8.654 0.926 RESID 58 (T): N 108.700 108.700 113.867 -5.167 RESID 58 (T): C 175.700 175.700 176.446 -0.746 RESID 58 (T): CA 62.200 62.200 62.770 -0.570 RESID 58 (T): CB 70.600 70.600 69.711 0.889 RESID 58 (T): H 8.070 8.070 8.338 -0.268 RESID 59 (K): N 123.400 123.400 126.878 -3.478 RESID 59 (K): HA 3.170 3.170 3.384 -0.214 RESID 59 (K): C 178.100 178.100 178.114 -0.014 RESID 59 (K): CA 61.300 61.300 59.623 1.677 RESID 59 (K): CB 31.700 31.700 31.620 0.080 RESID 59 (K): H 9.420 9.420 8.809 0.611 RESID 60 (Q): N 114.800 114.800 117.555 -2.755 RESID 60 (Q): HA 3.870 3.870 3.924 -0.054 RESID 60 (Q): C 178.600 178.600 178.462 0.138 RESID 60 (Q): CA 59.200 59.200 59.008 0.192 RESID 60 (Q): CB 28.100 28.100 28.336 -0.236 RESID 60 (Q): H 8.610 8.610 8.046 0.564 RESID 61 (Q): HA 4.030 4.030 4.115 -0.085 RESID 61 (Q): C 179.700 179.700 178.357 1.343 RESID 61 (Q): CA 58.900 58.900 57.908 0.992 RESID 61 (Q): CB 28.700 28.700 28.254 0.446 RESID 61 (Q): H 7.690 7.690 8.018 -0.328 RESID 62 (C): N 118.800 118.800 120.216 -1.416 RESID 62 (C): HA 3.890 3.890 4.112 -0.222 RESID 62 (C): C 176.400 176.400 176.707 -0.307 RESID 62 (C): CA 64.800 64.800 64.058 0.742 RESID 62 (C): CB 27.200 27.200 27.712 -0.511 RESID 62 (C): H 8.460 8.460 8.185 0.275 RESID 63 (L): N 119.200 119.200 118.825 0.375 RESID 63 (L): HA 3.890 3.890 4.072 -0.182 RESID 63 (L): CA 58.100 58.100 57.998 0.102 RESID 63 (L): CB 40.900 40.900 40.471 0.429 RESID 63 (L): H 8.350 8.350 8.149 0.201 RESID 64 (Q): N 119.000 119.000 119.818 -0.818 RESID 64 (Q): HA 4.030 4.030 3.874 0.156 RESID 64 (Q): C 178.400 178.400 178.081 0.319 RESID 64 (Q): CA 58.600 58.600 59.214 -0.614 RESID 64 (Q): CB 28.300 28.300 28.463 -0.163 RESID 64 (Q): H 7.910 7.910 7.703 0.207 RESID 65 (R): N 120.000 120.000 119.655 0.345 RESID 65 (R): HA 4.000 4.000 4.124 -0.124 RESID 65 (R): CA 59.300 59.300 59.205 0.095 RESID 65 (R): CB 29.900 29.900 30.148 -0.248 RESID 65 (R): H 7.940 7.940 7.967 -0.027 RESID 66 (I): HA 3.370 3.370 3.810 -0.440 RESID 66 (I): C 176.700 176.700 177.689 -0.989 RESID 66 (I): CA 65.500 65.500 63.891 1.609 RESID 66 (I): CB 37.900 37.900 37.830 0.070 RESID 67 (E): N 118.400 118.400 121.374 -2.974 RESID 67 (E): HA 3.950 3.950 4.057 -0.107 RESID 67 (E): C 178.600 178.600 178.979 -0.379 RESID 67 (E): CA 59.300 59.300 58.712 0.588 RESID 67 (E): CB 29.300 29.300 29.152 0.148 RESID 67 (E): H 7.600 7.600 8.038 -0.438 RESID 68 (Q): N 116.400 116.400 115.536 0.864 RESID 68 (Q): HA 4.120 4.120 3.871 0.249 RESID 68 (Q): C 177.400 177.400 177.596 -0.196 RESID 68 (Q): CA 57.600 57.600 56.620 0.980 RESID 68 (Q): CB 28.600 28.600 28.147 0.453 RESID 68 (Q): H 7.620 7.620 8.012 -0.392 RESID 69 (L): N 120.000 120.000 118.655 1.345 RESID 69 (L): HA 4.090 4.090 4.348 -0.258 RESID 69 (L): C 176.600 176.600 177.705 -1.105 RESID 69 (L): CA 56.800 56.800 56.708 0.092 RESID 69 (L): CB 41.900 41.900 42.596 -0.696 RESID 69 (L): H 7.900 7.900 7.207 0.693 RESID 70 (W): N 119.200 119.200 121.015 -1.815 RESID 70 (W): C 177.100 177.100 178.808 -1.708 RESID 70 (W): CA 58.000 58.000 61.826 -3.826 RESID 70 (W): CB 29.300 29.300 30.276 -0.976 RESID 70 (W): H 8.120 8.120 8.165 -0.045 RESID 71 (T): N 114.500 114.500 114.114 0.386 RESID 71 (T): HA 4.160 4.160 4.190 -0.030 RESID 71 (T): C 174.700 174.700 175.252 -0.552 RESID 71 (T): CA 63.700 63.700 65.368 -1.668 RESID 71 (T): CB 69.500 69.500 68.443 1.057 RESID 71 (T): H 7.960 7.960 7.639 0.321 RESID 72 (D): N 120.700 120.700 120.379 0.321 RESID 72 (D): HA 4.560 4.560 4.177 0.383 RESID 72 (D): CA 55.000 55.000 55.840 -0.840 RESID 72 (D): CB 40.800 40.800 40.178 0.621 RESID 72 (D): H 8.140 8.140 7.910 0.230 RESID 74 (V): N 121.700 121.700 127.988 -6.288 RESID 74 (V): HA 4.340 4.340 4.475 -0.135 RESID 74 (V): CA 60.100 60.100 60.330 -0.230 RESID 74 (V): CB 32.500 32.500 33.420 -0.920 RESID 74 (V): H 7.950 7.950 8.296 -0.346 RESID 75 (P): HA 4.380 4.380 4.576 -0.196 RESID 75 (P): CA 63.300 63.300 63.015 0.285 RESID 75 (P): CB 32.200 32.200 32.008 0.192 RESID 76 (A): N 124.200 124.200 121.002 3.198 RESID 76 (A): HA 4.140 4.140 4.032 0.108 RESID 76 (A): C 178.400 178.400 179.566 -1.166 RESID 76 (A): CA 53.800 53.800 54.877 -1.077 RESID 76 (A): CB 18.700 18.700 17.796 0.904 RESID 76 (A): H 8.600 8.600 8.433 0.167 RESID 77 (S): N 112.900 112.900 114.198 -1.298 RESID 77 (S): HA 4.340 4.340 4.161 0.179 RESID 77 (S): C 175.200 175.200 176.329 -1.129 RESID 77 (S): CA 59.200 59.200 60.835 -1.635 RESID 77 (S): CB 63.200 63.200 62.432 0.768 RESID 77 (S): H 8.310 8.310 8.171 0.139 RESID 78 (V): N 121.700 121.700 122.889 -1.189 RESID 78 (V): HA 4.020 4.020 3.841 0.179 RESID 78 (V): C 176.600 176.600 176.761 -0.161 RESID 78 (V): CA 63.400 63.400 65.342 -1.942 RESID 78 (V): CB 32.300 32.300 31.602 0.698 RESID 78 (V): H 7.810 7.810 8.103 -0.293 RESID 79 (R): N 121.900 121.900 118.097 3.803 RESID 79 (R): HA 4.160 4.160 4.092 0.068 RESID 79 (R): CA 57.300 57.300 58.328 -1.028 RESID 79 (R): CB 30.500 30.500 29.569 0.931 RESID 79 (R): H 8.100 8.100 7.816 0.284 RESID 80 (E): N 119.600 119.600 120.120 -0.520 RESID 80 (E): CB 30.000 30.000 29.609 0.391 RESID 80 (E): H 8.260 8.260 8.007 0.253 RESID 81 (H): HA 4.550 4.550 4.538 0.012 RESID 81 (H): C 175.600 175.600 177.649 -2.049 RESID 81 (H): CA 56.200 56.200 57.930 -1.730 RESID 81 (H): CB 30.400 30.400 30.079 0.321 RESID 82 (L): N 121.500 121.500 117.635 3.865 RESID 82 (L): HA 4.260 4.260 4.154 0.106 RESID 82 (L): C 177.200 177.200 176.917 0.283 RESID 82 (L): CA 55.600 55.600 56.263 -0.663 RESID 82 (L): CB 42.100 42.100 42.242 -0.143 RESID 82 (L): H 8.120 8.120 8.293 -0.173 RESID 83 (N): N 118.300 118.300 117.683 0.617 RESID 83 (N): HA 4.640 4.640 4.519 0.121 RESID 83 (N): CA 53.500 53.500 52.992 0.508 RESID 83 (N): CB 38.600 38.600 38.052 0.548 RESID 83 (N): H 8.400 8.400 7.694 0.706 RESID 85 (H): C 174.900 174.900 174.516 0.384 RESID 85 (H): CA 56.300 56.300 55.088 1.212 RESID 85 (H): CB 30.600 30.600 29.290 1.310 RESID 86 (S): N 116.700 116.700 115.099 1.601 RESID 86 (S): C 174.100 174.100 174.027 0.073 RESID 86 (S): CA 58.400 58.400 59.382 -0.982 RESID 86 (S): CB 64.300 64.300 63.151 1.149 RESID 86 (S): H 8.220 8.220 8.669 -0.449 RESID 87 (G): N 110.400 110.400 108.256 2.144 RESID 87 (G): CA 44.500 44.500 44.918 -0.418 RESID 87 (G): H 8.310 8.310 7.929 0.381 RESID 88 (P): HA 4.370 4.370 5.116 -0.746 RESID 88 (P): C 177.400 177.400 176.693 0.707 RESID 88 (P): CA 63.200 63.200 61.450 1.750 RESID 88 (P): CB 32.000 32.000 33.623 -1.623 RESID 89 (G): N 109.300 109.300 107.316 1.984 RESID 89 (G): C 173.800 173.800 173.534 0.266 RESID 89 (G): CA 45.200 45.200 44.030 1.170 RESID 89 (G): H 8.500 8.500 8.076 0.424 RESID 90 (I): N 119.600 119.600 116.301 3.299 RESID 90 (I): HA 4.080 4.080 4.009 0.071 RESID 90 (I): C 175.400 175.400 174.480 0.920 RESID 90 (I): CA 61.000 61.000 59.462 1.538 RESID 90 (I): CB 38.900 38.900 38.444 0.456 RESID 90 (I): H 7.910 7.910 8.168 -0.258 RESID 91 (D): N 123.400 123.400 127.743 -4.343 RESID 91 (D): HA 4.570 4.570 4.393 0.177 RESID 91 (D): C 175.700 175.700 175.436 0.264 RESID 91 (D): CA 53.900 53.900 55.131 -1.231 RESID 91 (D): CB 41.100 41.100 41.232 -0.132 RESID 91 (D): H 8.350 8.350 8.306 0.044 RESID 92 (Y): N 120.800 120.800 122.870 -2.070 RESID 92 (Y): HA 4.460 4.460 4.640 -0.180 RESID 92 (Y): C 175.200 175.200 175.509 -0.309 RESID 92 (Y): CA 58.000 58.000 56.903 1.097 RESID 92 (Y): CB 38.600 38.600 38.741 -0.141 RESID 92 (Y): H 8.050 8.050 8.516 -0.466 RESID 93 (A): N 124.700 124.700 122.762 1.938 RESID 93 (A): HA 4.300 4.300 4.257 0.043 RESID 93 (A): C 177.100 177.100 176.890 0.210 RESID 93 (A): CA 52.400 52.400 53.124 -0.724 RESID 93 (A): CB 19.300 19.300 19.131 0.169 RESID 93 (A): H 8.170 8.170 7.840 0.330 RESID 94 (V): N 119.400 119.400 118.306 1.094 RESID 94 (V): HA 4.050 4.050 4.280 -0.230 RESID 94 (V): C 175.100 175.100 175.255 -0.155 RESID 94 (V): CA 62.400 62.400 61.331 1.069 RESID 94 (V): CB 32.300 32.300 33.007 -0.707 RESID 94 (V): H 8.000 8.000 8.001 -0.001 N HA C CA CB H RESID 8 (H): ----- ----- 1.217 0.048 0.446 ----- RESID 9 (M): -3.116 ----- 2.168 0.657 -2.167 0.061 RESID 10 (G): -1.770 ----- -0.564 0.458 ----- 0.196 RESID 11 (T): -1.110 -0.540 -0.973 -1.765 0.841 -0.300 RESID 12 (L): 6.553 -0.315 1.082 0.697 -0.851 0.648 RESID 13 (E): 0.413 -0.124 0.494 0.560 1.989 -0.152 RESID 14 (A): -3.082 -0.350 1.470 0.952 -0.935 0.406 RESID 15 (Q): 2.311 0.122 0.537 0.303 -0.044 0.716 RESID 16 (T): 1.430 -0.100 0.351 -0.935 0.513 -0.148 RESID 17 (Q): 3.076 ----- 1.624 1.507 -1.076 0.646 RESID 18 (G): 4.102 ----- ----- 1.238 ----- -0.108 RESID 19 (P): ----- 0.066 0.949 0.741 1.482 ----- RESID 20 (G): -2.168 ----- 0.374 0.529 ----- 0.221 RESID 21 (S): -1.953 -0.291 0.252 0.881 -0.298 0.280 RESID 22 (M): -0.057 -0.294 0.472 0.816 0.028 -0.019 RESID 23 (D): -1.775 -0.174 0.190 1.160 -3.115 0.735 RESID 24 (D): -2.346 0.125 -0.560 -1.074 -0.092 -0.352 RESID 25 (E): -1.072 -0.118 -0.433 1.129 2.817 0.163 RESID 26 (L): -3.236 0.308 -0.901 -1.100 0.888 0.193 RESID 27 (Y): 2.125 -0.049 -1.851 -0.522 1.368 0.590 RESID 28 (F): -5.544 0.229 3.902 0.515 -1.108 0.155 RESID 29 (V): -0.343 -0.212 0.264 1.986 -0.770 0.286 RESID 30 (V): 0.099 0.052 -0.314 -0.880 0.012 -0.189 RESID 31 (R): 2.790 0.473 ----- -1.473 0.989 0.013 RESID 32 (N): ----- -0.735 1.626 -3.295 -4.424 ----- RESID 33 (N): -2.136 -0.004 0.308 0.364 0.759 -1.096 RESID 34 (E): -1.473 -0.015 -1.324 -0.345 -0.230 -0.541 RESID 35 (G): -0.981 ----- -0.304 0.008 ----- -0.796 RESID 36 (Q): -0.615 0.065 ----- 0.398 -1.695 0.044 RESID 37 (Y): ----- ----- 0.432 0.020 1.838 ----- RESID 38 (S): -0.339 0.884 0.299 -0.296 -2.112 0.359 RESID 39 (V): -2.027 0.412 0.596 -0.599 -1.097 -0.142 RESID 40 (W): 1.617 ----- 0.183 0.235 1.834 0.212 RESID 41 (M): 3.078 0.041 0.861 2.117 0.345 0.106 RESID 42 (D): -3.121 0.041 -0.358 -0.308 -0.237 0.335 RESID 43 (G): 0.019 ----- -0.318 0.300 ----- -0.149 RESID 44 (R): -3.027 ----- 0.615 -0.335 0.005 -0.096 RESID 45 (S): 2.051 -0.319 -0.066 1.341 -0.281 0.153 RESID 46 (L): 1.102 -0.263 ----- 0.069 0.603 0.135 RESID 47 (P): ----- -0.202 -0.231 -0.251 -1.043 ----- RESID 48 (A): -0.641 -0.049 0.382 -0.567 -0.809 0.037 RESID 49 (G): -0.880 ----- -0.641 0.564 ----- 0.384 RESID 50 (W): -2.214 -0.005 -1.063 -1.329 0.060 -0.404 RESID 51 (E): -0.506 ----- 0.236 -0.488 1.005 -0.292 RESID 52 (T): -1.171 ----- 0.496 1.948 -0.315 -0.014 RESID 53 (V): 7.843 -0.280 1.831 0.501 -1.914 0.352 RESID 54 (G): 5.836 ----- -0.228 -0.144 ----- 0.521 RESID 55 (E): -2.806 0.022 ----- ----- -0.831 -0.229 RESID 56 (P): ----- 0.108 0.439 0.520 0.367 ----- RESID 57 (A): -2.393 0.084 ----- 0.641 0.910 0.926 RESID 58 (T): -5.167 ----- -0.746 -0.570 0.889 -0.268 RESID 59 (K): -3.478 -0.214 -0.014 1.677 0.080 0.611 RESID 60 (Q): -2.755 -0.054 0.138 0.192 -0.236 0.564 RESID 61 (Q): ----- -0.085 1.343 0.992 0.446 -0.328 RESID 62 (C): -1.416 -0.222 -0.307 0.742 -0.511 0.275 RESID 63 (L): 0.375 -0.182 ----- 0.102 0.429 0.201 RESID 64 (Q): -0.818 0.156 0.319 -0.614 -0.163 0.207 RESID 65 (R): 0.345 -0.124 ----- 0.095 -0.248 -0.027 RESID 66 (I): ----- -0.440 -0.989 1.609 0.070 ----- RESID 67 (E): -2.974 -0.107 -0.379 0.588 0.148 -0.438 RESID 68 (Q): 0.864 0.249 -0.196 0.980 0.453 -0.392 RESID 69 (L): 1.345 -0.258 -1.105 0.092 -0.696 0.693 RESID 70 (W): -1.815 ----- -1.708 -3.826 -0.976 -0.045 RESID 71 (T): 0.386 -0.030 -0.552 -1.668 1.057 0.321 RESID 72 (D): 0.321 0.383 ----- -0.840 0.621 0.230 RESID 74 (V): -6.288 -0.135 ----- -0.230 -0.920 -0.346 RESID 75 (P): ----- -0.196 ----- 0.285 0.192 ----- RESID 76 (A): 3.198 0.108 -1.166 -1.077 0.904 0.167 RESID 77 (S): -1.298 0.179 -1.129 -1.635 0.768 0.139 RESID 78 (V): -1.189 0.179 -0.161 -1.942 0.698 -0.293 RESID 79 (R): 3.803 0.068 ----- -1.028 0.931 0.284 RESID 80 (E): -0.520 ----- ----- ----- 0.391 0.253 RESID 81 (H): ----- 0.012 -2.049 -1.730 0.321 ----- RESID 82 (L): 3.865 0.106 0.283 -0.663 -0.143 -0.173 RESID 83 (N): 0.617 0.121 ----- 0.508 0.548 0.706 RESID 85 (H): ----- ----- 0.384 1.212 1.310 ----- RESID 86 (S): 1.601 ----- 0.073 -0.982 1.149 -0.449 RESID 87 (G): 2.144 ----- ----- -0.418 ----- 0.381 RESID 88 (P): ----- -0.746 0.707 1.750 -1.623 ----- RESID 89 (G): 1.984 ----- 0.266 1.170 ----- 0.424 RESID 90 (I): 3.299 0.071 0.920 1.538 0.456 -0.258 RESID 91 (D): -4.343 0.177 0.264 -1.231 -0.132 0.044 RESID 92 (Y): -2.070 -0.180 -0.309 1.097 -0.141 -0.466 RESID 93 (A): 1.938 0.043 0.210 -0.724 0.169 0.330 RESID 94 (V): 1.094 -0.230 -0.155 1.069 -0.707 -0.001 DATA CS_STAT_INFO N RMS: 2.708 ppm Count: 73 Average Difference: 0.197 +/- 2.719 ppm DATA CS_STAT_INFO HA RMS: 0.275 ppm Count: 82 Average Difference: 0.034 +/- 0.274 ppm DATA CS_STAT_INFO C RMS: 0.962 ppm Count: 70 Average Difference: -0.107 +/- 0.963 ppm DATA CS_STAT_INFO CA RMS: 1.149 ppm Count: 84 Average Difference: -0.017 +/- 1.156 ppm DATA CS_STAT_INFO CB RMS: 1.130 ppm Count: 77 Average Difference: -0.000 +/- 1.138 ppm DATA CS_STAT_INFO HN RMS: 0.388 ppm Count: 74 Average Difference: -0.084 +/- 0.381 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 3.960 3.960 4.011 -0.051 RESID 2 (A): CA 51.700 51.700 53.742 -2.042 RESID 2 (A): CB 19.700 19.700 18.830 0.870 RESID 8 (H): C 175.200 175.200 173.307 1.893 RESID 8 (H): CA 56.600 56.600 56.336 0.264 RESID 8 (H): CB 30.800 30.800 30.292 0.508 RESID 9 (M): N 121.800 121.800 120.502 1.298 RESID 9 (M): C 176.400 176.400 177.856 -1.456 RESID 9 (M): CA 55.800 55.800 54.620 1.180 RESID 9 (M): CB 32.800 32.800 32.923 -0.123 RESID 9 (M): H 8.470 8.470 7.878 0.592 RESID 10 (G): N 109.800 109.800 112.352 -2.552 RESID 10 (G): C 174.100 174.100 174.322 -0.222 RESID 10 (G): CA 45.300 45.300 45.500 -0.200 RESID 10 (G): H 8.490 8.490 8.543 -0.053 RESID 11 (T): N 113.600 113.600 116.919 -3.319 RESID 11 (T): HA 3.710 3.710 3.955 -0.245 RESID 11 (T): C 174.600 174.600 174.592 0.008 RESID 11 (T): CA 62.400 62.400 62.371 0.029 RESID 11 (T): CB 70.100 70.100 68.068 2.032 RESID 11 (T): H 8.100 8.100 8.274 -0.174 RESID 12 (L): N 123.900 123.900 124.077 -0.177 RESID 12 (L): HA 4.300 4.300 4.221 0.079 RESID 12 (L): C 177.400 177.400 177.518 -0.118 RESID 12 (L): CA 55.600 55.600 57.354 -1.754 RESID 12 (L): CB 42.100 42.100 41.972 0.128 RESID 12 (L): H 8.350 8.350 8.399 -0.049 RESID 13 (E): N 121.300 121.300 116.707 4.593 RESID 13 (E): HA 4.190 4.190 4.743 -0.553 RESID 13 (E): C 176.200 176.200 174.927 1.273 RESID 13 (E): CA 56.900 56.900 55.203 1.697 RESID 13 (E): CB 30.000 30.000 31.367 -1.367 RESID 13 (E): H 8.420 8.420 7.971 0.449 RESID 14 (A): N 124.100 124.100 124.346 -0.246 RESID 14 (A): HA 4.260 4.260 4.639 -0.379 RESID 14 (A): C 177.700 177.700 175.935 1.765 RESID 14 (A): CA 52.700 52.700 52.215 0.485 RESID 14 (A): CB 19.100 19.100 20.091 -0.991 RESID 14 (A): H 8.260 8.260 8.581 -0.321 RESID 15 (Q): N 119.100 119.100 123.031 -3.931 RESID 15 (Q): HA 4.360 4.360 4.401 -0.041 RESID 15 (Q): C 176.200 176.200 177.280 -1.080 RESID 15 (Q): CA 55.900 55.900 55.346 0.554 RESID 15 (Q): CB 29.300 29.300 29.486 -0.186 RESID 15 (Q): H 8.340 8.340 8.223 0.117 RESID 16 (T): N 114.600 114.600 111.675 2.925 RESID 16 (T): HA 4.320 4.320 3.901 0.419 RESID 16 (T): C 174.300 174.300 175.117 -0.817 RESID 16 (T): CA 61.900 61.900 65.108 -3.208 RESID 16 (T): CB 69.700 69.700 67.287 2.413 RESID 16 (T): H 8.160 8.160 8.727 -0.567 RESID 17 (Q): N 122.200 122.200 120.623 1.577 RESID 17 (Q): C 175.800 175.800 176.520 -0.720 RESID 17 (Q): CA 55.900 55.900 57.510 -1.610 RESID 17 (Q): CB 29.600 29.600 28.788 0.812 RESID 17 (Q): H 8.410 8.410 7.863 0.547 RESID 18 (G): N 110.100 110.100 107.589 2.511 RESID 18 (G): CA 44.600 44.600 42.282 2.318 RESID 18 (G): H 8.340 8.340 8.030 0.310 RESID 19 (P): HA 4.430 4.430 4.465 -0.035 RESID 19 (P): C 177.500 177.500 176.801 0.699 RESID 19 (P): CA 63.500 63.500 62.709 0.791 RESID 19 (P): CB 32.100 32.100 31.729 0.371 RESID 20 (G): N 109.600 109.600 108.891 0.709 RESID 20 (G): C 174.000 174.000 173.173 0.827 RESID 20 (G): CA 45.200 45.200 44.414 0.786 RESID 20 (G): H 8.620 8.620 7.860 0.760 RESID 21 (S): N 115.300 115.300 116.248 -0.948 RESID 21 (S): HA 4.460 4.460 4.505 -0.045 RESID 21 (S): C 174.700 174.700 174.041 0.659 RESID 21 (S): CA 58.400 58.400 58.449 -0.049 RESID 21 (S): CB 64.000 64.000 63.596 0.404 RESID 21 (S): H 8.240 8.240 8.456 -0.216 RESID 22 (M): N 122.000 122.000 120.205 1.795 RESID 22 (M): HA 4.530 4.530 4.744 -0.214 RESID 22 (M): C 176.000 176.000 175.029 0.971 RESID 22 (M): CA 55.700 55.700 56.203 -0.503 RESID 22 (M): CB 32.600 32.600 30.981 1.619 RESID 22 (M): H 8.570 8.570 8.376 0.194 RESID 23 (D): N 120.600 120.600 122.173 -1.573 RESID 23 (D): HA 4.630 4.630 4.764 -0.134 RESID 23 (D): C 175.700 175.700 175.572 0.128 RESID 23 (D): CA 54.800 54.800 55.151 -0.351 RESID 23 (D): CB 41.000 41.000 41.840 -0.840 RESID 23 (D): H 8.330 8.330 8.454 -0.124 RESID 24 (D): N 119.800 119.800 118.959 0.841 RESID 24 (D): HA 4.660 4.660 4.722 -0.062 RESID 24 (D): C 175.800 175.800 175.229 0.571 RESID 24 (D): CA 54.100 54.100 53.313 0.787 RESID 24 (D): CB 41.300 41.300 42.473 -1.173 RESID 24 (D): H 8.250 8.250 7.808 0.442 RESID 25 (E): N 120.600 120.600 119.430 1.170 RESID 25 (E): HA 4.220 4.220 4.467 -0.247 RESID 25 (E): C 175.200 175.200 176.655 -1.455 RESID 25 (E): CA 56.400 56.400 56.424 -0.024 RESID 25 (E): CB 30.500 30.500 30.361 0.139 RESID 25 (E): H 8.190 8.190 8.693 -0.503 RESID 26 (L): N 121.500 121.500 120.106 1.394 RESID 26 (L): HA 4.540 4.540 4.353 0.187 RESID 26 (L): C 175.200 175.200 176.344 -1.144 RESID 26 (L): CA 54.000 54.000 55.129 -1.129 RESID 26 (L): CB 43.700 43.700 42.315 1.385 RESID 26 (L): H 8.270 8.270 8.455 -0.185 RESID 27 (Y): N 119.400 119.400 118.679 0.721 RESID 27 (Y): HA 4.970 4.970 5.208 -0.238 RESID 27 (Y): C 173.100 173.100 175.127 -2.027 RESID 27 (Y): CA 56.700 56.700 56.617 0.083 RESID 27 (Y): CB 43.900 43.900 42.679 1.221 RESID 27 (Y): H 9.250 9.250 8.881 0.369 RESID 28 (F): N 114.700 114.700 117.739 -3.039 RESID 28 (F): HA 5.070 5.070 4.918 0.152 RESID 28 (F): C 178.100 178.100 174.710 3.390 RESID 28 (F): CA 57.100 57.100 56.255 0.845 RESID 28 (F): CB 42.500 42.500 44.262 -1.762 RESID 28 (F): H 9.510 9.510 9.304 0.206 RESID 29 (V): N 121.100 121.100 121.045 0.055 RESID 29 (V): HA 4.480 4.480 4.846 -0.366 RESID 29 (V): C 175.200 175.200 175.000 0.200 RESID 29 (V): CA 64.000 64.000 62.099 1.901 RESID 29 (V): CB 31.900 31.900 32.510 -0.609 RESID 29 (V): H 9.110 9.110 8.816 0.294 RESID 30 (V): N 119.800 119.800 121.127 -1.327 RESID 30 (V): HA 5.550 5.550 5.504 0.046 RESID 30 (V): C 173.800 173.800 173.993 -0.193 RESID 30 (V): CA 58.000 58.000 59.457 -1.457 RESID 30 (V): CB 36.100 36.100 36.604 -0.504 RESID 30 (V): H 8.890 8.890 9.146 -0.256 RESID 31 (R): N 119.700 119.700 116.919 2.781 RESID 31 (R): HA 5.190 5.190 4.706 0.484 RESID 31 (R): CA 53.500 53.500 55.193 -1.693 RESID 31 (R): CB 34.100 34.100 33.228 0.872 RESID 31 (R): H 8.980 8.980 9.031 -0.051 RESID 32 (N): HA 4.240 4.240 4.611 -0.371 RESID 32 (N): C 176.600 176.600 174.540 2.060 RESID 32 (N): CA 49.700 49.700 52.828 -3.128 RESID 32 (N): CB 36.700 36.700 40.360 -3.660 RESID 33 (N): N 114.800 114.800 119.346 -4.546 RESID 33 (N): HA 4.290 4.290 4.308 -0.018 RESID 33 (N): C 175.600 175.600 175.092 0.508 RESID 33 (N): CA 55.500 55.500 55.202 0.298 RESID 33 (N): CB 37.800 37.800 37.889 -0.089 RESID 33 (N): H 7.760 7.760 8.885 -1.125 RESID 34 (E): N 116.900 116.900 116.467 0.433 RESID 34 (E): HA 4.310 4.310 4.374 -0.064 RESID 34 (E): C 176.200 176.200 177.303 -1.103 RESID 34 (E): CA 55.900 55.900 56.298 -0.398 RESID 34 (E): CB 29.500 29.500 30.019 -0.519 RESID 34 (E): H 7.340 7.340 8.064 -0.724 RESID 35 (G): N 107.000 107.000 109.076 -2.076 RESID 35 (G): C 173.400 173.400 174.149 -0.749 RESID 35 (G): CA 45.400 45.400 45.451 -0.051 RESID 35 (G): H 7.720 7.720 8.229 -0.509 RESID 36 (Q): N 117.700 117.700 119.813 -2.113 RESID 36 (Q): HA 4.280 4.280 4.094 0.186 RESID 36 (Q): CA 54.500 54.500 55.132 -0.632 RESID 36 (Q): CB 29.500 29.500 30.220 -0.720 RESID 36 (Q): H 7.570 7.570 7.733 -0.163 RESID 37 (Y): C 176.300 176.300 175.729 0.571 RESID 37 (Y): CA 57.500 57.500 57.583 -0.083 RESID 37 (Y): CB 42.800 42.800 41.124 1.676 RESID 38 (S): N 114.700 114.700 117.141 -2.441 RESID 38 (S): HA 5.770 5.770 5.032 0.738 RESID 38 (S): C 173.100 173.100 172.842 0.258 RESID 38 (S): CA 57.300 57.300 57.790 -0.490 RESID 38 (S): CB 64.400 64.400 66.039 -1.639 RESID 38 (S): H 9.230 9.230 9.138 0.092 RESID 39 (V): N 114.000 114.000 116.566 -2.566 RESID 39 (V): HA 5.700 5.700 5.316 0.384 RESID 39 (V): C 175.200 175.200 174.596 0.604 RESID 39 (V): CA 59.900 59.900 60.554 -0.654 RESID 39 (V): CB 34.800 34.800 35.798 -0.998 RESID 39 (V): H 8.430 8.430 8.618 -0.188 RESID 40 (W): N 126.600 126.600 125.549 1.051 RESID 40 (W): C 174.000 174.000 173.826 0.174 RESID 40 (W): CA 56.500 56.500 56.237 0.263 RESID 40 (W): CB 35.700 35.700 34.028 1.672 RESID 40 (W): H 9.590 9.590 9.398 0.192 RESID 41 (M): N 127.700 127.700 124.414 3.286 RESID 41 (M): HA 3.470 3.470 3.697 -0.227 RESID 41 (M): C 175.000 175.000 174.522 0.478 RESID 41 (M): CA 56.900 56.900 54.577 2.323 RESID 41 (M): CB 33.800 33.800 33.850 -0.050 RESID 41 (M): H 7.860 7.860 7.727 0.133 RESID 42 (D): N 123.400 123.400 127.132 -3.732 RESID 42 (D): HA 4.520 4.520 4.468 0.052 RESID 42 (D): C 176.800 176.800 177.151 -0.351 RESID 42 (D): CA 55.500 55.500 56.148 -0.648 RESID 42 (D): CB 41.500 41.500 41.753 -0.253 RESID 42 (D): H 8.290 8.290 8.125 0.165 RESID 43 (G): N 113.300 113.300 112.570 0.730 RESID 43 (G): C 174.000 174.000 174.541 -0.541 RESID 43 (G): CA 45.300 45.300 45.193 0.107 RESID 43 (G): H 8.350 8.350 8.445 -0.095 RESID 44 (R): N 119.600 119.600 123.588 -3.988 RESID 44 (R): C 176.600 176.600 176.108 0.492 RESID 44 (R): CA 54.800 54.800 55.356 -0.556 RESID 44 (R): CB 31.500 31.500 30.532 0.968 RESID 44 (R): H 7.560 7.560 7.650 -0.090 RESID 45 (S): N 121.000 121.000 121.305 -0.305 RESID 45 (S): HA 4.310 4.310 4.467 -0.157 RESID 45 (S): C 174.300 174.300 174.424 -0.124 RESID 45 (S): CA 59.400 59.400 58.731 0.669 RESID 45 (S): CB 63.200 63.200 63.588 -0.388 RESID 45 (S): H 8.830 8.830 8.747 0.083 RESID 46 (L): N 127.900 127.900 127.306 0.594 RESID 46 (L): HA 3.850 3.850 4.262 -0.412 RESID 46 (L): CA 53.000 53.000 52.543 0.457 RESID 46 (L): CB 42.200 42.200 41.664 0.536 RESID 46 (L): H 8.610 8.610 8.269 0.341 RESID 47 (P): HA 4.180 4.180 4.458 -0.278 RESID 47 (P): C 175.700 175.700 176.028 -0.328 RESID 47 (P): CA 61.800 61.800 62.166 -0.366 RESID 47 (P): CB 31.100 31.100 32.311 -1.211 RESID 48 (A): N 123.600 123.600 124.156 -0.556 RESID 48 (A): HA 4.100 4.100 4.170 -0.070 RESID 48 (A): C 178.800 178.800 178.347 0.453 RESID 48 (A): CA 53.500 53.500 54.074 -0.574 RESID 48 (A): CB 18.200 18.200 18.887 -0.687 RESID 48 (A): H 8.260 8.260 8.215 0.045 RESID 49 (G): N 110.200 110.200 111.662 -1.462 RESID 49 (G): C 173.800 173.800 174.454 -0.654 RESID 49 (G): CA 45.100 45.100 44.496 0.604 RESID 49 (G): H 8.720 8.720 8.263 0.457 RESID 50 (W): N 119.900 119.900 122.550 -2.650 RESID 50 (W): HA 4.670 4.670 4.807 -0.137 RESID 50 (W): C 174.900 174.900 176.025 -1.125 RESID 50 (W): CA 56.200 56.200 57.720 -1.520 RESID 50 (W): CB 30.400 30.400 30.196 0.204 RESID 50 (W): H 7.640 7.640 7.997 -0.357 RESID 51 (E): N 118.200 118.200 120.963 -2.763 RESID 51 (E): C 175.400 175.400 175.526 -0.126 RESID 51 (E): CA 54.300 54.300 54.642 -0.342 RESID 51 (E): CB 33.600 33.600 32.808 0.792 RESID 51 (E): H 8.650 8.650 9.096 -0.446 RESID 52 (T): N 112.200 112.200 113.008 -0.808 RESID 52 (T): C 174.800 174.800 174.245 0.555 RESID 52 (T): CA 62.000 62.000 59.843 2.157 RESID 52 (T): CB 70.000 70.000 71.019 -1.019 RESID 52 (T): H 8.450 8.450 8.518 -0.068 RESID 53 (V): N 122.300 122.300 114.916 7.384 RESID 53 (V): HA 4.270 4.270 4.416 -0.146 RESID 53 (V): C 176.200 176.200 174.034 2.166 RESID 53 (V): CA 61.300 61.300 61.122 0.178 RESID 53 (V): CB 33.000 33.000 34.577 -1.577 RESID 53 (V): H 8.800 8.800 8.517 0.283 RESID 54 (G): N 115.400 115.400 111.313 4.087 RESID 54 (G): C 173.100 173.100 173.154 -0.054 RESID 54 (G): CA 44.900 44.900 44.778 0.122 RESID 54 (G): H 8.830 8.830 8.199 0.631 RESID 55 (E): N 119.000 119.000 119.749 -0.749 RESID 55 (E): HA 4.720 4.720 4.847 -0.127 RESID 55 (E): CB 29.600 29.600 30.564 -0.964 RESID 55 (E): H 8.390 8.390 8.652 -0.262 RESID 56 (P): HA 4.420 4.420 4.097 0.323 RESID 56 (P): C 176.200 176.200 175.639 0.561 RESID 56 (P): CA 62.900 62.900 62.369 0.531 RESID 56 (P): CB 31.500 31.500 30.885 0.615 RESID 57 (A): N 124.300 124.300 128.241 -3.941 RESID 57 (A): HA 4.630 4.630 4.636 -0.006 RESID 57 (A): CA 51.300 51.300 50.101 1.199 RESID 57 (A): CB 22.200 22.200 22.223 -0.022 RESID 57 (A): H 9.580 9.580 8.434 1.146 RESID 58 (T): N 108.700 108.700 114.470 -5.770 RESID 58 (T): C 175.700 175.700 176.170 -0.470 RESID 58 (T): CA 62.200 62.200 61.490 0.710 RESID 58 (T): CB 70.600 70.600 69.629 0.971 RESID 58 (T): H 8.070 8.070 8.272 -0.202 RESID 59 (K): N 123.400 123.400 122.865 0.535 RESID 59 (K): HA 3.170 3.170 3.476 -0.306 RESID 59 (K): C 178.100 178.100 178.557 -0.457 RESID 59 (K): CA 61.300 61.300 59.718 1.582 RESID 59 (K): CB 31.700 31.700 31.903 -0.203 RESID 59 (K): H 9.420 9.420 8.696 0.724 RESID 60 (Q): N 114.800 114.800 117.375 -2.575 RESID 60 (Q): HA 3.870 3.870 3.964 -0.094 RESID 60 (Q): C 178.600 178.600 178.551 0.049 RESID 60 (Q): CA 59.200 59.200 59.003 0.197 RESID 60 (Q): CB 28.100 28.100 28.380 -0.279 RESID 60 (Q): H 8.610 8.610 8.213 0.397 RESID 61 (Q): HA 4.030 4.030 4.082 -0.052 RESID 61 (Q): C 179.700 179.700 178.380 1.320 RESID 61 (Q): CA 58.900 58.900 58.584 0.316 RESID 61 (Q): CB 28.700 28.700 28.767 -0.067 RESID 61 (Q): H 7.690 7.690 7.748 -0.058 RESID 62 (C): N 118.800 118.800 118.263 0.537 RESID 62 (C): HA 3.890 3.890 4.176 -0.286 RESID 62 (C): C 176.400 176.400 177.234 -0.834 RESID 62 (C): CA 64.800 64.800 62.459 2.341 RESID 62 (C): CB 27.200 27.200 28.069 -0.869 RESID 62 (C): H 8.460 8.460 8.249 0.211 RESID 63 (L): N 119.200 119.200 119.585 -0.385 RESID 63 (L): HA 3.890 3.890 4.214 -0.324 RESID 63 (L): CA 58.100 58.100 57.814 0.286 RESID 63 (L): CB 40.900 40.900 40.481 0.419 RESID 63 (L): H 8.350 8.350 8.209 0.141 RESID 64 (Q): N 119.000 119.000 119.664 -0.664 RESID 64 (Q): HA 4.030 4.030 3.958 0.072 RESID 64 (Q): C 178.400 178.400 178.219 0.181 RESID 64 (Q): CA 58.600 58.600 59.081 -0.481 RESID 64 (Q): CB 28.300 28.300 28.516 -0.216 RESID 64 (Q): H 7.910 7.910 7.901 0.009 RESID 65 (R): N 120.000 120.000 120.282 -0.282 RESID 65 (R): HA 4.000 4.000 4.138 -0.138 RESID 65 (R): CA 59.300 59.300 59.309 -0.009 RESID 65 (R): CB 29.900 29.900 30.255 -0.355 RESID 65 (R): H 7.940 7.940 8.019 -0.079 RESID 66 (I): HA 3.370 3.370 3.989 -0.619 RESID 66 (I): C 176.700 176.700 177.538 -0.838 RESID 66 (I): CA 65.500 65.500 64.509 0.991 RESID 66 (I): CB 37.900 37.900 37.769 0.131 RESID 67 (E): N 118.400 118.400 121.783 -3.383 RESID 67 (E): HA 3.950 3.950 4.148 -0.198 RESID 67 (E): C 178.600 178.600 179.100 -0.500 RESID 67 (E): CA 59.300 59.300 58.910 0.390 RESID 67 (E): CB 29.300 29.300 29.185 0.115 RESID 67 (E): H 7.600 7.600 8.184 -0.584 RESID 68 (Q): N 116.400 116.400 115.247 1.153 RESID 68 (Q): HA 4.120 4.120 4.191 -0.071 RESID 68 (Q): C 177.400 177.400 177.003 0.397 RESID 68 (Q): CA 57.600 57.600 56.336 1.264 RESID 68 (Q): CB 28.600 28.600 28.536 0.064 RESID 68 (Q): H 7.620 7.620 8.330 -0.710 RESID 69 (L): N 120.000 120.000 117.171 2.829 RESID 69 (L): HA 4.090 4.090 4.523 -0.433 RESID 69 (L): C 176.600 176.600 178.052 -1.452 RESID 69 (L): CA 56.800 56.800 56.103 0.697 RESID 69 (L): CB 41.900 41.900 42.696 -0.796 RESID 69 (L): H 7.900 7.900 7.444 0.456 RESID 70 (W): N 119.200 119.200 117.953 1.247 RESID 70 (W): C 177.100 177.100 179.421 -2.321 RESID 70 (W): CA 58.000 58.000 60.585 -2.585 RESID 70 (W): CB 29.300 29.300 29.848 -0.548 RESID 70 (W): H 8.120 8.120 8.596 -0.476 RESID 71 (T): N 114.500 114.500 114.433 0.067 RESID 71 (T): HA 4.160 4.160 4.241 -0.081 RESID 71 (T): C 174.700 174.700 175.203 -0.503 RESID 71 (T): CA 63.700 63.700 65.032 -1.332 RESID 71 (T): CB 69.500 69.500 68.616 0.884 RESID 71 (T): H 7.960 7.960 7.626 0.334 RESID 72 (D): N 120.700 120.700 120.810 -0.110 RESID 72 (D): HA 4.560 4.560 4.273 0.287 RESID 72 (D): CA 55.000 55.000 55.971 -0.971 RESID 72 (D): CB 40.800 40.800 40.477 0.323 RESID 72 (D): H 8.140 8.140 8.073 0.067 RESID 74 (V): N 121.700 121.700 127.927 -6.227 RESID 74 (V): HA 4.340 4.340 4.376 -0.036 RESID 74 (V): CA 60.100 60.100 58.755 1.345 RESID 74 (V): CB 32.500 32.500 33.291 -0.791 RESID 74 (V): H 7.950 7.950 7.983 -0.033 RESID 75 (P): HA 4.380 4.380 4.640 -0.260 RESID 75 (P): CA 63.300 63.300 62.269 1.032 RESID 75 (P): CB 32.200 32.200 32.446 -0.246 RESID 76 (A): N 124.200 124.200 121.383 2.817 RESID 76 (A): HA 4.140 4.140 4.084 0.056 RESID 76 (A): C 178.400 178.400 179.515 -1.115 RESID 76 (A): CA 53.800 53.800 54.682 -0.882 RESID 76 (A): CB 18.700 18.700 18.068 0.632 RESID 76 (A): H 8.600 8.600 8.415 0.185 RESID 77 (S): N 112.900 112.900 113.275 -0.375 RESID 77 (S): HA 4.340 4.340 4.223 0.117 RESID 77 (S): C 175.200 175.200 176.321 -1.121 RESID 77 (S): CA 59.200 59.200 60.014 -0.814 RESID 77 (S): CB 63.200 63.200 62.697 0.503 RESID 77 (S): H 8.310 8.310 8.195 0.115 RESID 78 (V): N 121.700 121.700 123.253 -1.553 RESID 78 (V): HA 4.020 4.020 3.775 0.245 RESID 78 (V): C 176.600 176.600 176.800 -0.200 RESID 78 (V): CA 63.400 63.400 65.505 -2.105 RESID 78 (V): CB 32.300 32.300 31.927 0.373 RESID 78 (V): H 7.810 7.810 8.019 -0.209 RESID 79 (R): N 121.900 121.900 117.114 4.786 RESID 79 (R): HA 4.160 4.160 4.163 -0.003 RESID 79 (R): CA 57.300 57.300 57.905 -0.605 RESID 79 (R): CB 30.500 30.500 29.688 0.812 RESID 79 (R): H 8.100 8.100 7.776 0.324 RESID 80 (E): N 119.600 119.600 119.798 -0.198 RESID 80 (E): CB 30.000 30.000 29.390 0.610 RESID 80 (E): H 8.260 8.260 7.844 0.416 RESID 81 (H): HA 4.550 4.550 4.697 -0.146 RESID 81 (H): C 175.600 175.600 176.526 -0.926 RESID 81 (H): CA 56.200 56.200 58.102 -1.902 RESID 81 (H): CB 30.400 30.400 30.036 0.364 RESID 82 (L): N 121.500 121.500 119.502 1.998 RESID 82 (L): HA 4.260 4.260 4.315 -0.055 RESID 82 (L): C 177.200 177.200 176.957 0.243 RESID 82 (L): CA 55.600 55.600 55.650 -0.050 RESID 82 (L): CB 42.100 42.100 43.566 -1.466 RESID 82 (L): H 8.120 8.120 7.357 0.763 RESID 83 (N): N 118.300 118.300 117.649 0.651 RESID 83 (N): HA 4.640 4.640 4.674 -0.034 RESID 83 (N): CA 53.500 53.500 53.154 0.346 RESID 83 (N): CB 38.600 38.600 37.500 1.100 RESID 83 (N): H 8.400 8.400 7.860 0.540 RESID 85 (H): C 174.900 174.900 174.890 0.010 RESID 85 (H): CA 56.300 56.300 57.395 -1.095 RESID 85 (H): CB 30.600 30.600 28.462 2.138 RESID 86 (S): N 116.700 116.700 114.961 1.739 RESID 86 (S): C 174.100 174.100 175.673 -1.573 RESID 86 (S): CA 58.400 58.400 59.321 -0.921 RESID 86 (S): CB 64.300 64.300 65.355 -1.055 RESID 86 (S): H 8.220 8.220 8.326 -0.106 RESID 87 (G): N 110.400 110.400 110.068 0.332 RESID 87 (G): CA 44.500 44.500 44.833 -0.333 RESID 87 (G): H 8.310 8.310 8.043 0.267 RESID 88 (P): HA 4.370 4.370 4.585 -0.215 RESID 88 (P): C 177.400 177.400 176.908 0.492 RESID 88 (P): CA 63.200 63.200 62.282 0.918 RESID 88 (P): CB 32.000 32.000 32.444 -0.445 RESID 89 (G): N 109.300 109.300 108.589 0.711 RESID 89 (G): C 173.800 173.800 174.557 -0.757 RESID 89 (G): CA 45.200 45.200 44.869 0.331 RESID 89 (G): H 8.500 8.500 8.395 0.105 RESID 90 (I): N 119.600 119.600 121.815 -2.215 RESID 90 (I): HA 4.080 4.080 4.423 -0.343 RESID 90 (I): C 175.400 175.400 175.131 0.269 RESID 90 (I): CA 61.000 61.000 60.797 0.203 RESID 90 (I): CB 38.900 38.900 39.363 -0.463 RESID 90 (I): H 7.910 7.910 8.618 -0.708 RESID 91 (D): N 123.400 123.400 123.909 -0.509 RESID 91 (D): HA 4.570 4.570 4.326 0.244 RESID 91 (D): C 175.700 175.700 174.249 1.451 RESID 91 (D): CA 53.900 53.900 55.281 -1.381 RESID 91 (D): CB 41.100 41.100 41.986 -0.886 RESID 91 (D): H 8.350 8.350 8.680 -0.330 RESID 92 (Y): N 120.800 120.800 119.558 1.242 RESID 92 (Y): HA 4.460 4.460 4.726 -0.266 RESID 92 (Y): C 175.200 175.200 173.901 1.299 RESID 92 (Y): CA 58.000 58.000 55.912 2.088 RESID 92 (Y): CB 38.600 38.600 40.781 -2.181 RESID 92 (Y): H 8.050 8.050 7.609 0.441 RESID 93 (A): N 124.700 124.700 122.686 2.014 RESID 93 (A): HA 4.300 4.300 4.525 -0.225 RESID 93 (A): C 177.100 177.100 175.533 1.567 RESID 93 (A): CA 52.400 52.400 51.324 1.076 RESID 93 (A): CB 19.300 19.300 19.798 -0.498 RESID 93 (A): H 8.170 8.170 7.992 0.178 RESID 94 (V): N 119.400 119.400 121.434 -2.034 RESID 94 (V): HA 4.050 4.050 3.820 0.230 RESID 94 (V): C 175.100 175.100 176.082 -0.982 RESID 94 (V): CA 62.400 62.400 62.658 -0.258 RESID 94 (V): CB 32.300 32.300 32.465 -0.165 RESID 94 (V): H 8.000 8.000 8.398 -0.398 N HA C CA CB H RESID 8 (H): ----- ----- 1.893 0.264 0.508 ----- RESID 9 (M): 1.298 ----- -1.456 1.180 -0.123 0.592 RESID 10 (G): -2.552 ----- -0.222 -0.200 ----- -0.053 RESID 11 (T): -3.319 -0.245 0.008 0.029 2.032 -0.174 RESID 12 (L): -0.177 0.079 -0.118 -1.754 0.128 -0.049 RESID 13 (E): 4.593 -0.553 1.273 1.697 -1.367 0.449 RESID 14 (A): -0.246 -0.379 1.765 0.485 -0.991 -0.321 RESID 15 (Q): -3.931 -0.041 -1.080 0.554 -0.186 0.117 RESID 16 (T): 2.925 0.419 -0.817 -3.208 2.413 -0.567 RESID 17 (Q): 1.577 ----- -0.720 -1.610 0.812 0.547 RESID 18 (G): 2.511 ----- ----- 2.318 ----- 0.310 RESID 19 (P): ----- -0.035 0.699 0.791 0.371 ----- RESID 20 (G): 0.709 ----- 0.827 0.786 ----- 0.760 RESID 21 (S): -0.948 -0.045 0.659 -0.049 0.404 -0.216 RESID 22 (M): 1.795 -0.214 0.971 -0.503 1.619 0.194 RESID 23 (D): -1.573 -0.134 0.128 -0.351 -0.840 -0.124 RESID 24 (D): 0.841 -0.062 0.571 0.787 -1.173 0.442 RESID 25 (E): 1.170 -0.247 -1.455 -0.024 0.139 -0.503 RESID 26 (L): 1.394 0.187 -1.144 -1.129 1.385 -0.185 RESID 27 (Y): 0.721 -0.238 -2.027 0.083 1.221 0.369 RESID 28 (F): -3.039 0.152 3.390 0.845 -1.762 0.206 RESID 29 (V): 0.055 -0.366 0.200 1.901 -0.609 0.294 RESID 30 (V): -1.327 0.046 -0.193 -1.457 -0.504 -0.256 RESID 31 (R): 2.781 0.484 ----- -1.693 0.872 -0.051 RESID 32 (N): ----- -0.371 2.060 -3.128 -3.660 ----- RESID 33 (N): -4.546 -0.018 0.508 0.298 -0.089 -1.125 RESID 34 (E): 0.433 -0.064 -1.103 -0.398 -0.519 -0.724 RESID 35 (G): -2.076 ----- -0.749 -0.051 ----- -0.509 RESID 36 (Q): -2.113 0.186 ----- -0.632 -0.720 -0.163 RESID 37 (Y): ----- ----- 0.571 -0.083 1.676 ----- RESID 38 (S): -2.441 0.738 0.258 -0.490 -1.639 0.092 RESID 39 (V): -2.566 0.384 0.604 -0.654 -0.998 -0.188 RESID 40 (W): 1.051 ----- 0.174 0.263 1.672 0.192 RESID 41 (M): 3.286 -0.227 0.478 2.323 -0.050 0.133 RESID 42 (D): -3.732 0.052 -0.351 -0.648 -0.253 0.165 RESID 43 (G): 0.730 ----- -0.541 0.107 ----- -0.095 RESID 44 (R): -3.988 ----- 0.492 -0.556 0.968 -0.090 RESID 45 (S): -0.305 -0.157 -0.124 0.669 -0.388 0.083 RESID 46 (L): 0.594 -0.412 ----- 0.457 0.536 0.341 RESID 47 (P): ----- -0.278 -0.328 -0.366 -1.211 ----- RESID 48 (A): -0.556 -0.070 0.453 -0.574 -0.687 0.045 RESID 49 (G): -1.462 ----- -0.654 0.604 ----- 0.457 RESID 50 (W): -2.650 -0.137 -1.125 -1.520 0.204 -0.357 RESID 51 (E): -2.763 ----- -0.126 -0.342 0.792 -0.446 RESID 52 (T): -0.808 ----- 0.555 2.157 -1.019 -0.068 RESID 53 (V): 7.384 -0.146 2.166 0.178 -1.577 0.283 RESID 54 (G): 4.087 ----- -0.054 0.122 ----- 0.631 RESID 55 (E): -0.749 -0.127 ----- ----- -0.964 -0.262 RESID 56 (P): ----- 0.323 0.561 0.531 0.615 ----- RESID 57 (A): -3.941 -0.006 ----- 1.199 -0.022 1.146 RESID 58 (T): -5.770 ----- -0.470 0.710 0.971 -0.202 RESID 59 (K): 0.535 -0.306 -0.457 1.582 -0.203 0.724 RESID 60 (Q): -2.575 -0.094 0.049 0.197 -0.279 0.397 RESID 61 (Q): ----- -0.052 1.320 0.316 -0.067 -0.058 RESID 62 (C): 0.537 -0.286 -0.834 2.341 -0.869 0.211 RESID 63 (L): -0.385 -0.324 ----- 0.286 0.419 0.141 RESID 64 (Q): -0.664 0.072 0.181 -0.481 -0.216 0.009 RESID 65 (R): -0.282 -0.138 ----- -0.009 -0.355 -0.079 RESID 66 (I): ----- -0.619 -0.838 0.991 0.131 ----- RESID 67 (E): -3.383 -0.198 -0.500 0.390 0.115 -0.584 RESID 68 (Q): 1.153 -0.071 0.397 1.264 0.064 -0.710 RESID 69 (L): 2.829 -0.433 -1.452 0.697 -0.796 0.456 RESID 70 (W): 1.247 ----- -2.321 -2.585 -0.548 -0.476 RESID 71 (T): 0.067 -0.081 -0.503 -1.332 0.884 0.334 RESID 72 (D): -0.110 0.287 ----- -0.971 0.323 0.067 RESID 74 (V): -6.227 -0.036 ----- 1.345 -0.791 -0.033 RESID 75 (P): ----- -0.260 ----- 1.032 -0.246 ----- RESID 76 (A): 2.817 0.056 -1.115 -0.882 0.632 0.185 RESID 77 (S): -0.375 0.117 -1.121 -0.814 0.503 0.115 RESID 78 (V): -1.553 0.245 -0.200 -2.105 0.373 -0.209 RESID 79 (R): 4.786 -0.003 ----- -0.605 0.812 0.324 RESID 80 (E): -0.198 ----- ----- ----- 0.610 0.416 RESID 81 (H): ----- -0.146 -0.926 -1.902 0.364 ----- RESID 82 (L): 1.998 -0.055 0.243 -0.050 -1.466 0.763 RESID 83 (N): 0.651 -0.034 ----- 0.346 1.100 0.540 RESID 85 (H): ----- ----- 0.010 -1.095 2.138 ----- RESID 86 (S): 1.739 ----- -1.573 -0.921 -1.055 -0.106 RESID 87 (G): 0.332 ----- ----- -0.333 ----- 0.267 RESID 88 (P): ----- -0.215 0.492 0.918 -0.445 ----- RESID 89 (G): 0.711 ----- -0.757 0.331 ----- 0.105 RESID 90 (I): -2.215 -0.343 0.269 0.203 -0.463 -0.708 RESID 91 (D): -0.509 0.244 1.451 -1.381 -0.886 -0.330 RESID 92 (Y): 1.242 -0.266 1.299 2.088 -2.181 0.441 RESID 93 (A): 2.014 -0.225 1.567 1.076 -0.498 0.178 RESID 94 (V): -2.034 0.230 -0.982 -0.258 -0.165 -0.398 DATA CS_STAT_INFO N RMS: 2.489 ppm Count: 73 Average Difference: 0.212 +/- 2.497 ppm DATA CS_STAT_INFO HA RMS: 0.276 ppm Count: 82 Average Difference: 0.022 +/- 0.277 ppm DATA CS_STAT_INFO C RMS: 1.042 ppm Count: 70 Average Difference: -0.002 +/- 1.049 ppm DATA CS_STAT_INFO CA RMS: 1.175 ppm Count: 84 Average Difference: 0.029 +/- 1.182 ppm DATA CS_STAT_INFO CB RMS: 1.030 ppm Count: 77 Average Difference: 0.055 +/- 1.036 ppm DATA CS_STAT_INFO HN RMS: 0.406 ppm Count: 74 Average Difference: -0.042 +/- 0.406 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 3.960 3.960 4.309 -0.349 RESID 2 (A): CA 51.700 51.700 51.770 -0.070 RESID 2 (A): CB 19.700 19.700 20.233 -0.533 RESID 8 (H): C 175.200 175.200 174.671 0.529 RESID 8 (H): CA 56.600 56.600 55.574 1.026 RESID 8 (H): CB 30.800 30.800 31.350 -0.550 RESID 9 (M): N 121.800 121.800 123.831 -2.031 RESID 9 (M): C 176.400 176.400 175.894 0.506 RESID 9 (M): CA 55.800 55.800 54.709 1.091 RESID 9 (M): CB 32.800 32.800 32.543 0.257 RESID 9 (M): H 8.470 8.470 8.657 -0.187 RESID 10 (G): N 109.800 109.800 112.519 -2.719 RESID 10 (G): C 174.100 174.100 174.151 -0.051 RESID 10 (G): CA 45.300 45.300 44.554 0.746 RESID 10 (G): H 8.490 8.490 8.456 0.034 RESID 11 (T): N 113.600 113.600 114.761 -1.161 RESID 11 (T): HA 3.710 3.710 4.498 -0.788 RESID 11 (T): C 174.600 174.600 173.979 0.621 RESID 11 (T): CA 62.400 62.400 62.264 0.136 RESID 11 (T): CB 70.100 70.100 69.844 0.256 RESID 11 (T): H 8.100 8.100 8.270 -0.170 RESID 12 (L): N 123.900 123.900 123.364 0.536 RESID 12 (L): HA 4.300 4.300 4.629 -0.329 RESID 12 (L): C 177.400 177.400 176.663 0.737 RESID 12 (L): CA 55.600 55.600 54.029 1.571 RESID 12 (L): CB 42.100 42.100 42.810 -0.710 RESID 12 (L): H 8.350 8.350 8.002 0.348 RESID 13 (E): N 121.300 121.300 124.928 -3.628 RESID 13 (E): HA 4.190 4.190 4.519 -0.329 RESID 13 (E): C 176.200 176.200 176.137 0.063 RESID 13 (E): CA 56.900 56.900 54.618 2.282 RESID 13 (E): CB 30.000 30.000 30.679 -0.679 RESID 13 (E): H 8.420 8.420 8.597 -0.177 RESID 14 (A): N 124.100 124.100 123.160 0.940 RESID 14 (A): HA 4.260 4.260 4.497 -0.237 RESID 14 (A): C 177.700 177.700 177.096 0.604 RESID 14 (A): CA 52.700 52.700 51.381 1.319 RESID 14 (A): CB 19.100 19.100 19.072 0.028 RESID 14 (A): H 8.260 8.260 8.271 -0.011 RESID 15 (Q): N 119.100 119.100 123.888 -4.788 RESID 15 (Q): HA 4.360 4.360 4.121 0.239 RESID 15 (Q): C 176.200 176.200 176.177 0.023 RESID 15 (Q): CA 55.900 55.900 56.554 -0.654 RESID 15 (Q): CB 29.300 29.300 27.833 1.467 RESID 15 (Q): H 8.340 8.340 8.760 -0.420 RESID 16 (T): N 114.600 114.600 118.978 -4.378 RESID 16 (T): HA 4.320 4.320 4.110 0.210 RESID 16 (T): C 174.300 174.300 175.285 -0.985 RESID 16 (T): CA 61.900 61.900 63.902 -2.002 RESID 16 (T): CB 69.700 69.700 69.542 0.158 RESID 16 (T): H 8.160 8.160 8.516 -0.356 RESID 17 (Q): N 122.200 122.200 116.347 5.853 RESID 17 (Q): C 175.800 175.800 174.374 1.426 RESID 17 (Q): CA 55.900 55.900 54.767 1.133 RESID 17 (Q): CB 29.600 29.600 31.099 -1.499 RESID 17 (Q): H 8.410 8.410 7.577 0.833 RESID 18 (G): N 110.100 110.100 106.311 3.789 RESID 18 (G): CA 44.600 44.600 45.372 -0.772 RESID 18 (G): H 8.340 8.340 8.247 0.093 RESID 19 (P): HA 4.430 4.430 4.620 -0.190 RESID 19 (P): C 177.500 177.500 177.060 0.440 RESID 19 (P): CA 63.500 63.500 62.161 1.339 RESID 19 (P): CB 32.100 32.100 33.015 -0.915 RESID 20 (G): N 109.600 109.600 105.624 3.976 RESID 20 (G): C 174.000 174.000 173.337 0.663 RESID 20 (G): CA 45.200 45.200 44.954 0.246 RESID 20 (G): H 8.620 8.620 8.065 0.555 RESID 21 (S): N 115.300 115.300 118.162 -2.862 RESID 21 (S): HA 4.460 4.460 4.563 -0.103 RESID 21 (S): C 174.700 174.700 175.091 -0.391 RESID 21 (S): CA 58.400 58.400 59.499 -1.099 RESID 21 (S): CB 64.000 64.000 63.135 0.865 RESID 21 (S): H 8.240 8.240 8.581 -0.341 RESID 22 (M): N 122.000 122.000 121.482 0.518 RESID 22 (M): HA 4.530 4.530 4.105 0.425 RESID 22 (M): C 176.000 176.000 175.325 0.675 RESID 22 (M): CA 55.700 55.700 56.364 -0.664 RESID 22 (M): CB 32.600 32.600 31.970 0.630 RESID 22 (M): H 8.570 8.570 8.811 -0.241 RESID 23 (D): N 120.600 120.600 119.730 0.870 RESID 23 (D): HA 4.630 4.630 4.821 -0.191 RESID 23 (D): C 175.700 175.700 175.128 0.572 RESID 23 (D): CA 54.800 54.800 53.208 1.592 RESID 23 (D): CB 41.000 41.000 42.179 -1.179 RESID 23 (D): H 8.330 8.330 7.570 0.760 RESID 24 (D): N 119.800 119.800 119.538 0.262 RESID 24 (D): HA 4.660 4.660 4.695 -0.035 RESID 24 (D): C 175.800 175.800 175.925 -0.125 RESID 24 (D): CA 54.100 54.100 53.792 0.308 RESID 24 (D): CB 41.300 41.300 42.459 -1.159 RESID 24 (D): H 8.250 8.250 8.383 -0.133 RESID 25 (E): N 120.600 120.600 118.831 1.769 RESID 25 (E): HA 4.220 4.220 4.391 -0.171 RESID 25 (E): C 175.200 175.200 176.908 -1.708 RESID 25 (E): CA 56.400 56.400 55.878 0.522 RESID 25 (E): CB 30.500 30.500 30.587 -0.087 RESID 25 (E): H 8.190 8.190 8.407 -0.217 RESID 26 (L): N 121.500 121.500 120.709 0.791 RESID 26 (L): HA 4.540 4.540 4.436 0.104 RESID 26 (L): C 175.200 175.200 176.365 -1.165 RESID 26 (L): CA 54.000 54.000 55.033 -1.033 RESID 26 (L): CB 43.700 43.700 40.883 2.817 RESID 26 (L): H 8.270 8.270 8.551 -0.281 RESID 27 (Y): N 119.400 119.400 121.156 -1.756 RESID 27 (Y): HA 4.970 4.970 5.230 -0.260 RESID 27 (Y): C 173.100 173.100 174.677 -1.577 RESID 27 (Y): CA 56.700 56.700 56.877 -0.177 RESID 27 (Y): CB 43.900 43.900 43.450 0.450 RESID 27 (Y): H 9.250 9.250 9.056 0.194 RESID 28 (F): N 114.700 114.700 118.298 -3.598 RESID 28 (F): HA 5.070 5.070 4.852 0.218 RESID 28 (F): C 178.100 178.100 174.017 4.083 RESID 28 (F): CA 57.100 57.100 56.695 0.405 RESID 28 (F): CB 42.500 42.500 44.632 -2.132 RESID 28 (F): H 9.510 9.510 9.382 0.128 RESID 29 (V): N 121.100 121.100 122.754 -1.654 RESID 29 (V): HA 4.480 4.480 4.693 -0.213 RESID 29 (V): C 175.200 175.200 175.080 0.120 RESID 29 (V): CA 64.000 64.000 62.184 1.816 RESID 29 (V): CB 31.900 31.900 31.872 0.028 RESID 29 (V): H 9.110 9.110 8.802 0.308 RESID 30 (V): N 119.800 119.800 122.060 -2.260 RESID 30 (V): HA 5.550 5.550 5.483 0.067 RESID 30 (V): C 173.800 173.800 174.331 -0.531 RESID 30 (V): CA 58.000 58.000 58.922 -0.922 RESID 30 (V): CB 36.100 36.100 35.826 0.274 RESID 30 (V): H 8.890 8.890 9.053 -0.163 RESID 31 (R): N 119.700 119.700 117.878 1.822 RESID 31 (R): HA 5.190 5.190 4.691 0.499 RESID 31 (R): CA 53.500 53.500 55.179 -1.679 RESID 31 (R): CB 34.100 34.100 33.005 1.095 RESID 31 (R): H 8.980 8.980 9.109 -0.129 RESID 32 (N): HA 4.240 4.240 4.672 -0.432 RESID 32 (N): C 176.600 176.600 174.600 2.000 RESID 32 (N): CA 49.700 49.700 52.387 -2.687 RESID 32 (N): CB 36.700 36.700 40.766 -4.066 RESID 33 (N): N 114.800 114.800 119.310 -4.510 RESID 33 (N): HA 4.290 4.290 4.265 0.025 RESID 33 (N): C 175.600 175.600 175.068 0.532 RESID 33 (N): CA 55.500 55.500 54.889 0.611 RESID 33 (N): CB 37.800 37.800 37.920 -0.120 RESID 33 (N): H 7.760 7.760 8.832 -1.072 RESID 34 (E): N 116.900 116.900 116.268 0.632 RESID 34 (E): HA 4.310 4.310 4.331 -0.021 RESID 34 (E): C 176.200 176.200 177.290 -1.090 RESID 34 (E): CA 55.900 55.900 56.253 -0.353 RESID 34 (E): CB 29.500 29.500 29.901 -0.401 RESID 34 (E): H 7.340 7.340 8.024 -0.684 RESID 35 (G): N 107.000 107.000 108.682 -1.682 RESID 35 (G): C 173.400 173.400 173.425 -0.025 RESID 35 (G): CA 45.400 45.400 45.075 0.325 RESID 35 (G): H 7.720 7.720 7.988 -0.268 RESID 36 (Q): N 117.700 117.700 119.540 -1.840 RESID 36 (Q): HA 4.280 4.280 3.786 0.494 RESID 36 (Q): CA 54.500 54.500 54.802 -0.302 RESID 36 (Q): CB 29.500 29.500 29.737 -0.237 RESID 36 (Q): H 7.570 7.570 7.581 -0.011 RESID 37 (Y): C 176.300 176.300 175.726 0.574 RESID 37 (Y): CA 57.500 57.500 57.420 0.080 RESID 37 (Y): CB 42.800 42.800 40.593 2.207 RESID 38 (S): N 114.700 114.700 117.257 -2.557 RESID 38 (S): HA 5.770 5.770 4.985 0.785 RESID 38 (S): C 173.100 173.100 172.802 0.298 RESID 38 (S): CA 57.300 57.300 57.622 -0.322 RESID 38 (S): CB 64.400 64.400 65.974 -1.574 RESID 38 (S): H 9.230 9.230 8.834 0.396 RESID 39 (V): N 114.000 114.000 116.299 -2.299 RESID 39 (V): HA 5.700 5.700 5.402 0.298 RESID 39 (V): C 175.200 175.200 174.678 0.522 RESID 39 (V): CA 59.900 59.900 60.081 -0.181 RESID 39 (V): CB 34.800 34.800 35.737 -0.937 RESID 39 (V): H 8.430 8.430 8.568 -0.138 RESID 40 (W): N 126.600 126.600 126.822 -0.222 RESID 40 (W): C 174.000 174.000 173.399 0.601 RESID 40 (W): CA 56.500 56.500 56.639 -0.139 RESID 40 (W): CB 35.700 35.700 33.077 2.623 RESID 40 (W): H 9.590 9.590 9.109 0.481 RESID 41 (M): N 127.700 127.700 125.885 1.815 RESID 41 (M): HA 3.470 3.470 3.255 0.215 RESID 41 (M): C 175.000 175.000 173.653 1.347 RESID 41 (M): CA 56.900 56.900 54.583 2.317 RESID 41 (M): CB 33.800 33.800 33.074 0.726 RESID 41 (M): H 7.860 7.860 7.714 0.146 RESID 42 (D): N 123.400 123.400 126.710 -3.310 RESID 42 (D): HA 4.520 4.520 4.168 0.352 RESID 42 (D): C 176.800 176.800 176.497 0.303 RESID 42 (D): CA 55.500 55.500 55.295 0.205 RESID 42 (D): CB 41.500 41.500 41.944 -0.444 RESID 42 (D): H 8.290 8.290 7.968 0.322 RESID 43 (G): N 113.300 113.300 110.097 3.203 RESID 43 (G): C 174.000 174.000 173.686 0.314 RESID 43 (G): CA 45.300 45.300 44.682 0.618 RESID 43 (G): H 8.350 8.350 8.384 -0.034 RESID 44 (R): N 119.600 119.600 121.107 -1.507 RESID 44 (R): C 176.600 176.600 175.600 1.000 RESID 44 (R): CA 54.800 54.800 54.643 0.157 RESID 44 (R): CB 31.500 31.500 32.036 -0.536 RESID 44 (R): H 7.560 7.560 7.621 -0.061 RESID 45 (S): N 121.000 121.000 117.885 3.115 RESID 45 (S): HA 4.310 4.310 4.719 -0.409 RESID 45 (S): C 174.300 174.300 174.437 -0.137 RESID 45 (S): CA 59.400 59.400 57.975 1.425 RESID 45 (S): CB 63.200 63.200 63.577 -0.377 RESID 45 (S): H 8.830 8.830 8.580 0.250 RESID 46 (L): N 127.900 127.900 127.896 0.004 RESID 46 (L): HA 3.850 3.850 4.139 -0.289 RESID 46 (L): CA 53.000 53.000 52.856 0.144 RESID 46 (L): CB 42.200 42.200 41.551 0.649 RESID 46 (L): H 8.610 8.610 8.472 0.138 RESID 47 (P): HA 4.180 4.180 4.422 -0.242 RESID 47 (P): C 175.700 175.700 176.238 -0.538 RESID 47 (P): CA 61.800 61.800 62.579 -0.779 RESID 47 (P): CB 31.100 31.100 31.933 -0.833 RESID 48 (A): N 123.600 123.600 125.763 -2.163 RESID 48 (A): HA 4.100 4.100 4.102 -0.002 RESID 48 (A): C 178.800 178.800 178.267 0.533 RESID 48 (A): CA 53.500 53.500 53.953 -0.453 RESID 48 (A): CB 18.200 18.200 18.937 -0.737 RESID 48 (A): H 8.260 8.260 8.420 -0.160 RESID 49 (G): N 110.200 110.200 111.359 -1.159 RESID 49 (G): C 173.800 173.800 174.249 -0.449 RESID 49 (G): CA 45.100 45.100 44.471 0.629 RESID 49 (G): H 8.720 8.720 8.293 0.427 RESID 50 (W): N 119.900 119.900 122.616 -2.716 RESID 50 (W): HA 4.670 4.670 4.551 0.119 RESID 50 (W): C 174.900 174.900 175.960 -1.060 RESID 50 (W): CA 56.200 56.200 57.987 -1.787 RESID 50 (W): CB 30.400 30.400 29.907 0.493 RESID 50 (W): H 7.640 7.640 7.987 -0.347 RESID 51 (E): N 118.200 118.200 122.422 -4.222 RESID 51 (E): C 175.400 175.400 175.643 -0.243 RESID 51 (E): CA 54.300 54.300 54.483 -0.182 RESID 51 (E): CB 33.600 33.600 32.641 0.959 RESID 51 (E): H 8.650 8.650 9.098 -0.448 RESID 52 (T): N 112.200 112.200 112.941 -0.741 RESID 52 (T): C 174.800 174.800 174.239 0.561 RESID 52 (T): CA 62.000 62.000 60.721 1.279 RESID 52 (T): CB 70.000 70.000 70.484 -0.484 RESID 52 (T): H 8.450 8.450 8.272 0.178 RESID 53 (V): N 122.300 122.300 115.459 6.841 RESID 53 (V): HA 4.270 4.270 4.200 0.070 RESID 53 (V): C 176.200 176.200 174.404 1.796 RESID 53 (V): CA 61.300 61.300 60.954 0.346 RESID 53 (V): CB 33.000 33.000 34.249 -1.249 RESID 53 (V): H 8.800 8.800 8.707 0.093 RESID 54 (G): N 115.400 115.400 108.572 6.828 RESID 54 (G): C 173.100 173.100 172.691 0.409 RESID 54 (G): CA 44.900 44.900 44.771 0.129 RESID 54 (G): H 8.830 8.830 8.711 0.119 RESID 55 (E): N 119.000 119.000 119.984 -0.984 RESID 55 (E): HA 4.720 4.720 4.848 -0.128 RESID 55 (E): CB 29.600 29.600 30.077 -0.477 RESID 55 (E): H 8.390 8.390 8.503 -0.113 RESID 56 (P): HA 4.420 4.420 4.243 0.177 RESID 56 (P): C 176.200 176.200 175.415 0.785 RESID 56 (P): CA 62.900 62.900 62.168 0.732 RESID 56 (P): CB 31.500 31.500 30.770 0.730 RESID 57 (A): N 124.300 124.300 126.194 -1.894 RESID 57 (A): HA 4.630 4.630 4.643 -0.013 RESID 57 (A): CA 51.300 51.300 51.279 0.021 RESID 57 (A): CB 22.200 22.200 22.292 -0.092 RESID 57 (A): H 9.580 9.580 8.536 1.044 RESID 58 (T): N 108.700 108.700 111.314 -2.614 RESID 58 (T): C 175.700 175.700 176.530 -0.830 RESID 58 (T): CA 62.200 62.200 61.725 0.475 RESID 58 (T): CB 70.600 70.600 69.754 0.846 RESID 58 (T): H 8.070 8.070 8.247 -0.177 RESID 59 (K): N 123.400 123.400 123.731 -0.331 RESID 59 (K): HA 3.170 3.170 3.298 -0.128 RESID 59 (K): C 178.100 178.100 178.346 -0.246 RESID 59 (K): CA 61.300 61.300 59.579 1.721 RESID 59 (K): CB 31.700 31.700 31.399 0.301 RESID 59 (K): H 9.420 9.420 8.428 0.992 RESID 60 (Q): N 114.800 114.800 117.945 -3.145 RESID 60 (Q): HA 3.870 3.870 3.868 0.002 RESID 60 (Q): C 178.600 178.600 178.003 0.597 RESID 60 (Q): CA 59.200 59.200 59.232 -0.032 RESID 60 (Q): CB 28.100 28.100 28.344 -0.244 RESID 60 (Q): H 8.610 8.610 8.546 0.064 RESID 61 (Q): HA 4.030 4.030 4.101 -0.071 RESID 61 (Q): C 179.700 179.700 178.689 1.011 RESID 61 (Q): CA 58.900 58.900 58.354 0.546 RESID 61 (Q): CB 28.700 28.700 28.444 0.256 RESID 61 (Q): H 7.690 7.690 7.652 0.038 RESID 62 (C): N 118.800 118.800 118.049 0.751 RESID 62 (C): HA 3.890 3.890 4.243 -0.353 RESID 62 (C): C 176.400 176.400 177.367 -0.967 RESID 62 (C): CA 64.800 64.800 63.092 1.708 RESID 62 (C): CB 27.200 27.200 27.072 0.128 RESID 62 (C): H 8.460 8.460 8.605 -0.145 RESID 63 (L): N 119.200 119.200 119.904 -0.704 RESID 63 (L): HA 3.890 3.890 4.072 -0.182 RESID 63 (L): CA 58.100 58.100 58.147 -0.047 RESID 63 (L): CB 40.900 40.900 40.751 0.149 RESID 63 (L): H 8.350 8.350 8.220 0.130 RESID 64 (Q): N 119.000 119.000 119.485 -0.485 RESID 64 (Q): HA 4.030 4.030 4.103 -0.073 RESID 64 (Q): C 178.400 178.400 178.480 -0.080 RESID 64 (Q): CA 58.600 58.600 59.060 -0.460 RESID 64 (Q): CB 28.300 28.300 28.480 -0.180 RESID 64 (Q): H 7.910 7.910 8.162 -0.252 RESID 65 (R): N 120.000 120.000 119.329 0.671 RESID 65 (R): HA 4.000 4.000 4.080 -0.080 RESID 65 (R): CA 59.300 59.300 59.827 -0.527 RESID 65 (R): CB 29.900 29.900 30.209 -0.309 RESID 65 (R): H 7.940 7.940 7.930 0.010 RESID 66 (I): HA 3.370 3.370 3.968 -0.598 RESID 66 (I): C 176.700 176.700 177.433 -0.733 RESID 66 (I): CA 65.500 65.500 63.834 1.666 RESID 66 (I): CB 37.900 37.900 37.636 0.264 RESID 67 (E): N 118.400 118.400 120.129 -1.729 RESID 67 (E): HA 3.950 3.950 4.064 -0.114 RESID 67 (E): C 178.600 178.600 178.576 0.024 RESID 67 (E): CA 59.300 59.300 58.965 0.335 RESID 67 (E): CB 29.300 29.300 29.063 0.237 RESID 67 (E): H 7.600 7.600 8.528 -0.928 RESID 68 (Q): N 116.400 116.400 116.729 -0.329 RESID 68 (Q): HA 4.120 4.120 4.292 -0.172 RESID 68 (Q): C 177.400 177.400 176.708 0.692 RESID 68 (Q): CA 57.600 57.600 56.864 0.736 RESID 68 (Q): CB 28.600 28.600 28.814 -0.214 RESID 68 (Q): H 7.620 7.620 7.712 -0.092 RESID 69 (L): N 120.000 120.000 119.552 0.448 RESID 69 (L): HA 4.090 4.090 4.556 -0.466 RESID 69 (L): C 176.600 176.600 179.065 -2.465 RESID 69 (L): CA 56.800 56.800 56.922 -0.122 RESID 69 (L): CB 41.900 41.900 42.673 -0.773 RESID 69 (L): H 7.900 7.900 7.833 0.067 RESID 70 (W): N 119.200 119.200 121.824 -2.624 RESID 70 (W): C 177.100 177.100 177.708 -0.608 RESID 70 (W): CA 58.000 58.000 60.786 -2.786 RESID 70 (W): CB 29.300 29.300 30.511 -1.211 RESID 70 (W): H 8.120 8.120 8.846 -0.726 RESID 71 (T): N 114.500 114.500 112.704 1.796 RESID 71 (T): HA 4.160 4.160 4.052 0.108 RESID 71 (T): C 174.700 174.700 176.740 -2.040 RESID 71 (T): CA 63.700 63.700 65.190 -1.490 RESID 71 (T): CB 69.500 69.500 68.912 0.588 RESID 71 (T): H 7.960 7.960 7.751 0.209 RESID 72 (D): N 120.700 120.700 123.815 -3.115 RESID 72 (D): HA 4.560 4.560 4.428 0.133 RESID 72 (D): CA 55.000 55.000 56.761 -1.761 RESID 72 (D): CB 40.800 40.800 39.738 1.062 RESID 72 (D): H 8.140 8.140 8.888 -0.748 RESID 74 (V): N 121.700 121.700 125.071 -3.371 RESID 74 (V): HA 4.340 4.340 4.166 0.174 RESID 74 (V): CA 60.100 60.100 60.098 0.002 RESID 74 (V): CB 32.500 32.500 33.385 -0.885 RESID 74 (V): H 7.950 7.950 7.884 0.066 RESID 75 (P): HA 4.380 4.380 4.539 -0.159 RESID 75 (P): CA 63.300 63.300 62.581 0.719 RESID 75 (P): CB 32.200 32.200 32.330 -0.130 RESID 76 (A): N 124.200 124.200 121.498 2.702 RESID 76 (A): HA 4.140 4.140 4.094 0.046 RESID 76 (A): C 178.400 178.400 179.434 -1.034 RESID 76 (A): CA 53.800 53.800 54.700 -0.900 RESID 76 (A): CB 18.700 18.700 18.028 0.672 RESID 76 (A): H 8.600 8.600 8.453 0.147 RESID 77 (S): N 112.900 112.900 113.588 -0.688 RESID 77 (S): HA 4.340 4.340 4.176 0.164 RESID 77 (S): C 175.200 175.200 176.469 -1.269 RESID 77 (S): CA 59.200 59.200 60.473 -1.273 RESID 77 (S): CB 63.200 63.200 62.433 0.767 RESID 77 (S): H 8.310 8.310 8.226 0.084 RESID 78 (V): N 121.700 121.700 122.478 -0.778 RESID 78 (V): HA 4.020 4.020 3.698 0.322 RESID 78 (V): C 176.600 176.600 177.558 -0.958 RESID 78 (V): CA 63.400 63.400 65.513 -2.113 RESID 78 (V): CB 32.300 32.300 31.849 0.452 RESID 78 (V): H 7.810 7.810 7.881 -0.071 RESID 79 (R): N 121.900 121.900 118.505 3.395 RESID 79 (R): HA 4.160 4.160 4.093 0.067 RESID 79 (R): CA 57.300 57.300 58.931 -1.631 RESID 79 (R): CB 30.500 30.500 29.838 0.662 RESID 79 (R): H 8.100 8.100 8.002 0.098 RESID 80 (E): N 119.600 119.600 119.921 -0.321 RESID 80 (E): CB 30.000 30.000 29.611 0.389 RESID 80 (E): H 8.260 8.260 7.826 0.434 RESID 81 (H): HA 4.550 4.550 4.873 -0.323 RESID 81 (H): C 175.600 175.600 176.676 -1.076 RESID 81 (H): CA 56.200 56.200 56.319 -0.119 RESID 81 (H): CB 30.400 30.400 30.573 -0.173 RESID 82 (L): N 121.500 121.500 120.578 0.922 RESID 82 (L): HA 4.260 4.260 4.054 0.206 RESID 82 (L): C 177.200 177.200 177.890 -0.690 RESID 82 (L): CA 55.600 55.600 56.814 -1.214 RESID 82 (L): CB 42.100 42.100 41.317 0.783 RESID 82 (L): H 8.120 8.120 7.549 0.571 RESID 83 (N): N 118.300 118.300 118.163 0.137 RESID 83 (N): HA 4.640 4.640 4.547 0.093 RESID 83 (N): CA 53.500 53.500 55.473 -1.973 RESID 83 (N): CB 38.600 38.600 38.412 0.188 RESID 83 (N): H 8.400 8.400 8.116 0.284 RESID 85 (H): C 174.900 174.900 174.624 0.276 RESID 85 (H): CA 56.300 56.300 55.325 0.975 RESID 85 (H): CB 30.600 30.600 30.060 0.540 RESID 86 (S): N 116.700 116.700 115.778 0.922 RESID 86 (S): C 174.100 174.100 174.941 -0.841 RESID 86 (S): CA 58.400 58.400 58.319 0.081 RESID 86 (S): CB 64.300 64.300 63.134 1.166 RESID 86 (S): H 8.220 8.220 8.165 0.055 RESID 87 (G): N 110.400 110.400 111.340 -0.940 RESID 87 (G): CA 44.500 44.500 44.920 -0.420 RESID 87 (G): H 8.310 8.310 8.016 0.294 RESID 88 (P): HA 4.370 4.370 4.618 -0.248 RESID 88 (P): C 177.400 177.400 176.322 1.078 RESID 88 (P): CA 63.200 63.200 62.098 1.102 RESID 88 (P): CB 32.000 32.000 30.331 1.669 RESID 89 (G): N 109.300 109.300 107.856 1.444 RESID 89 (G): C 173.800 173.800 174.547 -0.747 RESID 89 (G): CA 45.200 45.200 44.548 0.652 RESID 89 (G): H 8.500 8.500 8.108 0.392 RESID 90 (I): N 119.600 119.600 117.284 2.316 RESID 90 (I): HA 4.080 4.080 4.303 -0.223 RESID 90 (I): C 175.400 175.400 174.611 0.789 RESID 90 (I): CA 61.000 61.000 61.125 -0.125 RESID 90 (I): CB 38.900 38.900 36.096 2.804 RESID 90 (I): H 7.910 7.910 7.749 0.161 RESID 91 (D): N 123.400 123.400 126.167 -2.767 RESID 91 (D): HA 4.570 4.570 4.614 -0.044 RESID 91 (D): C 175.700 175.700 174.615 1.085 RESID 91 (D): CA 53.900 53.900 52.964 0.936 RESID 91 (D): CB 41.100 41.100 43.402 -2.302 RESID 91 (D): H 8.350 8.350 7.732 0.618 RESID 92 (Y): N 120.800 120.800 117.896 2.904 RESID 92 (Y): HA 4.460 4.460 4.551 -0.091 RESID 92 (Y): C 175.200 175.200 174.748 0.452 RESID 92 (Y): CA 58.000 58.000 57.092 0.908 RESID 92 (Y): CB 38.600 38.600 38.815 -0.215 RESID 92 (Y): H 8.050 8.050 7.695 0.355 RESID 93 (A): N 124.700 124.700 121.893 2.807 RESID 93 (A): HA 4.300 4.300 4.626 -0.326 RESID 93 (A): C 177.100 177.100 175.844 1.256 RESID 93 (A): CA 52.400 52.400 50.069 2.331 RESID 93 (A): CB 19.300 19.300 20.587 -1.287 RESID 93 (A): H 8.170 8.170 9.042 -0.872 RESID 94 (V): N 119.400 119.400 120.549 -1.149 RESID 94 (V): HA 4.050 4.050 4.091 -0.041 RESID 94 (V): C 175.100 175.100 174.852 0.248 RESID 94 (V): CA 62.400 62.400 61.881 0.519 RESID 94 (V): CB 32.300 32.300 31.672 0.627 RESID 94 (V): H 8.000 8.000 8.416 -0.416 N HA C CA CB H RESID 8 (H): ----- ----- 0.529 1.026 -0.550 ----- RESID 9 (M): -2.031 ----- 0.506 1.091 0.257 -0.187 RESID 10 (G): -2.719 ----- -0.051 0.746 ----- 0.034 RESID 11 (T): -1.161 -0.788 0.621 0.136 0.256 -0.170 RESID 12 (L): 0.536 -0.329 0.737 1.571 -0.710 0.348 RESID 13 (E): -3.628 -0.329 0.063 2.282 -0.679 -0.177 RESID 14 (A): 0.940 -0.237 0.604 1.319 0.028 -0.011 RESID 15 (Q): -4.788 0.239 0.023 -0.654 1.467 -0.420 RESID 16 (T): -4.378 0.210 -0.985 -2.002 0.158 -0.356 RESID 17 (Q): 5.853 ----- 1.426 1.133 -1.499 0.833 RESID 18 (G): 3.789 ----- ----- -0.772 ----- 0.093 RESID 19 (P): ----- -0.190 0.440 1.339 -0.915 ----- RESID 20 (G): 3.976 ----- 0.663 0.246 ----- 0.555 RESID 21 (S): -2.862 -0.103 -0.391 -1.099 0.865 -0.341 RESID 22 (M): 0.518 0.425 0.675 -0.664 0.630 -0.241 RESID 23 (D): 0.870 -0.191 0.572 1.592 -1.179 0.760 RESID 24 (D): 0.262 -0.035 -0.125 0.308 -1.159 -0.133 RESID 25 (E): 1.769 -0.171 -1.708 0.522 -0.087 -0.217 RESID 26 (L): 0.791 0.104 -1.165 -1.033 2.817 -0.281 RESID 27 (Y): -1.756 -0.260 -1.577 -0.177 0.450 0.194 RESID 28 (F): -3.598 0.218 4.083 0.405 -2.132 0.128 RESID 29 (V): -1.654 -0.213 0.120 1.816 0.028 0.308 RESID 30 (V): -2.260 0.067 -0.531 -0.922 0.274 -0.163 RESID 31 (R): 1.822 0.499 ----- -1.679 1.095 -0.129 RESID 32 (N): ----- -0.432 2.000 -2.687 -4.066 ----- RESID 33 (N): -4.510 0.025 0.532 0.611 -0.120 -1.072 RESID 34 (E): 0.632 -0.021 -1.090 -0.353 -0.401 -0.684 RESID 35 (G): -1.682 ----- -0.025 0.325 ----- -0.268 RESID 36 (Q): -1.840 0.494 ----- -0.302 -0.237 -0.011 RESID 37 (Y): ----- ----- 0.574 0.080 2.207 ----- RESID 38 (S): -2.557 0.785 0.298 -0.322 -1.574 0.396 RESID 39 (V): -2.299 0.298 0.522 -0.181 -0.937 -0.138 RESID 40 (W): -0.222 ----- 0.601 -0.139 2.623 0.481 RESID 41 (M): 1.815 0.215 1.347 2.317 0.726 0.146 RESID 42 (D): -3.310 0.352 0.303 0.205 -0.444 0.322 RESID 43 (G): 3.203 ----- 0.314 0.618 ----- -0.034 RESID 44 (R): -1.507 ----- 1.000 0.157 -0.536 -0.061 RESID 45 (S): 3.115 -0.409 -0.137 1.425 -0.377 0.250 RESID 46 (L): 0.004 -0.289 ----- 0.144 0.649 0.138 RESID 47 (P): ----- -0.242 -0.538 -0.779 -0.833 ----- RESID 48 (A): -2.163 -0.002 0.533 -0.453 -0.737 -0.160 RESID 49 (G): -1.159 ----- -0.449 0.629 ----- 0.427 RESID 50 (W): -2.716 0.119 -1.060 -1.787 0.493 -0.347 RESID 51 (E): -4.222 ----- -0.243 -0.182 0.959 -0.448 RESID 52 (T): -0.741 ----- 0.561 1.279 -0.484 0.178 RESID 53 (V): 6.841 0.070 1.796 0.346 -1.249 0.093 RESID 54 (G): 6.828 ----- 0.409 0.129 ----- 0.119 RESID 55 (E): -0.984 -0.128 ----- ----- -0.477 -0.113 RESID 56 (P): ----- 0.177 0.785 0.732 0.730 ----- RESID 57 (A): -1.894 -0.013 ----- 0.021 -0.092 1.044 RESID 58 (T): -2.614 ----- -0.830 0.475 0.846 -0.177 RESID 59 (K): -0.331 -0.128 -0.246 1.721 0.301 0.992 RESID 60 (Q): -3.145 0.002 0.597 -0.032 -0.244 0.064 RESID 61 (Q): ----- -0.071 1.011 0.546 0.256 0.038 RESID 62 (C): 0.751 -0.353 -0.967 1.708 0.128 -0.145 RESID 63 (L): -0.704 -0.182 ----- -0.047 0.149 0.130 RESID 64 (Q): -0.485 -0.073 -0.080 -0.460 -0.180 -0.252 RESID 65 (R): 0.671 -0.080 ----- -0.527 -0.309 0.010 RESID 66 (I): ----- -0.598 -0.733 1.666 0.264 ----- RESID 67 (E): -1.729 -0.114 0.024 0.335 0.237 -0.928 RESID 68 (Q): -0.329 -0.172 0.692 0.736 -0.214 -0.092 RESID 69 (L): 0.448 -0.466 -2.465 -0.122 -0.773 0.067 RESID 70 (W): -2.624 ----- -0.608 -2.786 -1.211 -0.726 RESID 71 (T): 1.796 0.108 -2.040 -1.490 0.588 0.209 RESID 72 (D): -3.115 0.133 ----- -1.761 1.062 -0.748 RESID 74 (V): -3.371 0.174 ----- 0.002 -0.885 0.066 RESID 75 (P): ----- -0.159 ----- 0.719 -0.130 ----- RESID 76 (A): 2.702 0.046 -1.034 -0.900 0.672 0.147 RESID 77 (S): -0.688 0.164 -1.269 -1.273 0.767 0.084 RESID 78 (V): -0.778 0.322 -0.958 -2.113 0.452 -0.071 RESID 79 (R): 3.395 0.067 ----- -1.631 0.662 0.098 RESID 80 (E): -0.321 ----- ----- ----- 0.389 0.434 RESID 81 (H): ----- -0.323 -1.076 -0.119 -0.173 ----- RESID 82 (L): 0.922 0.206 -0.690 -1.214 0.783 0.571 RESID 83 (N): 0.137 0.093 ----- -1.973 0.188 0.284 RESID 85 (H): ----- ----- 0.276 0.975 0.540 ----- RESID 86 (S): 0.922 ----- -0.841 0.081 1.166 0.055 RESID 87 (G): -0.940 ----- ----- -0.420 ----- 0.294 RESID 88 (P): ----- -0.248 1.078 1.102 1.669 ----- RESID 89 (G): 1.444 ----- -0.747 0.652 ----- 0.392 RESID 90 (I): 2.316 -0.223 0.789 -0.125 2.804 0.161 RESID 91 (D): -2.767 -0.044 1.085 0.936 -2.302 0.618 RESID 92 (Y): 2.904 -0.091 0.452 0.908 -0.215 0.355 RESID 93 (A): 2.807 -0.326 1.256 2.331 -1.287 -0.872 RESID 94 (V): -1.149 -0.041 0.248 0.519 0.627 -0.416 DATA CS_STAT_INFO N RMS: 2.584 ppm Count: 73 Average Difference: 0.314 +/- 2.583 ppm DATA CS_STAT_INFO HA RMS: 0.309 ppm Count: 82 Average Difference: 0.032 +/- 0.309 ppm DATA CS_STAT_INFO C RMS: 1.015 ppm Count: 70 Average Difference: -0.078 +/- 1.019 ppm DATA CS_STAT_INFO CA RMS: 1.118 ppm Count: 84 Average Difference: -0.080 +/- 1.122 ppm DATA CS_STAT_INFO CB RMS: 1.087 ppm Count: 77 Average Difference: -0.017 +/- 1.094 ppm DATA CS_STAT_INFO HN RMS: 0.404 ppm Count: 74 Average Difference: -0.018 +/- 0.407 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 3.960 3.960 4.035 -0.075 RESID 2 (A): CA 51.700 51.700 52.883 -1.183 RESID 2 (A): CB 19.700 19.700 18.087 1.613 RESID 8 (H): C 175.200 175.200 173.858 1.342 RESID 8 (H): CA 56.600 56.600 55.461 1.139 RESID 8 (H): CB 30.800 30.800 30.684 0.116 RESID 9 (M): N 121.800 121.800 119.593 2.207 RESID 9 (M): C 176.400 176.400 175.502 0.898 RESID 9 (M): CA 55.800 55.800 54.559 1.241 RESID 9 (M): CB 32.800 32.800 34.833 -2.033 RESID 9 (M): H 8.470 8.470 8.510 -0.040 RESID 10 (G): N 109.800 109.800 110.423 -0.623 RESID 10 (G): C 174.100 174.100 175.002 -0.902 RESID 10 (G): CA 45.300 45.300 45.106 0.194 RESID 10 (G): H 8.490 8.490 8.656 -0.166 RESID 11 (T): N 113.600 113.600 116.241 -2.641 RESID 11 (T): HA 3.710 3.710 4.085 -0.375 RESID 11 (T): C 174.600 174.600 174.862 -0.262 RESID 11 (T): CA 62.400 62.400 62.622 -0.222 RESID 11 (T): CB 70.100 70.100 69.011 1.089 RESID 11 (T): H 8.100 8.100 8.171 -0.071 RESID 12 (L): N 123.900 123.900 124.357 -0.457 RESID 12 (L): HA 4.300 4.300 4.233 0.067 RESID 12 (L): C 177.400 177.400 177.322 0.078 RESID 12 (L): CA 55.600 55.600 56.787 -1.187 RESID 12 (L): CB 42.100 42.100 42.114 -0.014 RESID 12 (L): H 8.350 8.350 8.417 -0.067 RESID 13 (E): N 121.300 121.300 118.534 2.766 RESID 13 (E): HA 4.190 4.190 4.423 -0.233 RESID 13 (E): C 176.200 176.200 175.184 1.016 RESID 13 (E): CA 56.900 56.900 54.646 2.254 RESID 13 (E): CB 30.000 30.000 27.163 2.837 RESID 13 (E): H 8.420 8.420 7.975 0.445 RESID 14 (A): N 124.100 124.100 126.998 -2.898 RESID 14 (A): HA 4.260 4.260 4.147 0.113 RESID 14 (A): C 177.700 177.700 177.632 0.068 RESID 14 (A): CA 52.700 52.700 52.788 -0.088 RESID 14 (A): CB 19.100 19.100 18.767 0.333 RESID 14 (A): H 8.260 8.260 8.031 0.229 RESID 15 (Q): N 119.100 119.100 120.873 -1.773 RESID 15 (Q): HA 4.360 4.360 4.080 0.280 RESID 15 (Q): C 176.200 176.200 174.886 1.314 RESID 15 (Q): CA 55.900 55.900 55.929 -0.029 RESID 15 (Q): CB 29.300 29.300 28.013 1.287 RESID 15 (Q): H 8.340 8.340 8.600 -0.260 RESID 16 (T): N 114.600 114.600 117.031 -2.431 RESID 16 (T): HA 4.320 4.320 4.496 -0.176 RESID 16 (T): C 174.300 174.300 174.938 -0.638 RESID 16 (T): CA 61.900 61.900 62.161 -0.261 RESID 16 (T): CB 69.700 69.700 68.466 1.234 RESID 16 (T): H 8.160 8.160 8.298 -0.138 RESID 17 (Q): N 122.200 122.200 125.693 -3.493 RESID 17 (Q): C 175.800 175.800 175.908 -0.108 RESID 17 (Q): CA 55.900 55.900 54.824 1.076 RESID 17 (Q): CB 29.600 29.600 29.720 -0.120 RESID 17 (Q): H 8.410 8.410 8.004 0.406 RESID 18 (G): N 110.100 110.100 110.704 -0.604 RESID 18 (G): CA 44.600 44.600 43.928 0.672 RESID 18 (G): H 8.340 8.340 7.925 0.415 RESID 19 (P): HA 4.430 4.430 4.314 0.116 RESID 19 (P): C 177.500 177.500 176.007 1.493 RESID 19 (P): CA 63.500 63.500 63.991 -0.491 RESID 19 (P): CB 32.100 32.100 31.767 0.333 RESID 20 (G): N 109.600 109.600 111.039 -1.439 RESID 20 (G): C 174.000 174.000 172.444 1.556 RESID 20 (G): CA 45.200 45.200 44.876 0.324 RESID 20 (G): H 8.620 8.620 7.792 0.828 RESID 21 (S): N 115.300 115.300 115.729 -0.429 RESID 21 (S): HA 4.460 4.460 4.616 -0.156 RESID 21 (S): C 174.700 174.700 173.625 1.075 RESID 21 (S): CA 58.400 58.400 57.835 0.565 RESID 21 (S): CB 64.000 64.000 66.102 -2.102 RESID 21 (S): H 8.240 8.240 8.224 0.016 RESID 22 (M): N 122.000 122.000 122.396 -0.396 RESID 22 (M): HA 4.530 4.530 4.467 0.063 RESID 22 (M): C 176.000 176.000 175.364 0.636 RESID 22 (M): CA 55.700 55.700 55.809 -0.110 RESID 22 (M): CB 32.600 32.600 32.389 0.211 RESID 22 (M): H 8.570 8.570 8.680 -0.110 RESID 23 (D): N 120.600 120.600 125.472 -4.872 RESID 23 (D): HA 4.630 4.630 4.703 -0.073 RESID 23 (D): C 175.700 175.700 175.089 0.611 RESID 23 (D): CA 54.800 54.800 54.324 0.476 RESID 23 (D): CB 41.000 41.000 42.436 -1.436 RESID 23 (D): H 8.330 8.330 8.152 0.177 RESID 24 (D): N 119.800 119.800 122.901 -3.101 RESID 24 (D): HA 4.660 4.660 4.193 0.467 RESID 24 (D): C 175.800 175.800 175.557 0.243 RESID 24 (D): CA 54.100 54.100 56.240 -2.140 RESID 24 (D): CB 41.300 41.300 40.903 0.397 RESID 24 (D): H 8.250 8.250 8.479 -0.229 RESID 25 (E): N 120.600 120.600 120.994 -0.394 RESID 25 (E): HA 4.220 4.220 4.364 -0.144 RESID 25 (E): C 175.200 175.200 175.439 -0.239 RESID 25 (E): CA 56.400 56.400 56.011 0.389 RESID 25 (E): CB 30.500 30.500 30.204 0.296 RESID 25 (E): H 8.190 8.190 8.293 -0.103 RESID 26 (L): N 121.500 121.500 123.118 -1.618 RESID 26 (L): HA 4.540 4.540 4.597 -0.057 RESID 26 (L): C 175.200 175.200 175.494 -0.294 RESID 26 (L): CA 54.000 54.000 54.475 -0.475 RESID 26 (L): CB 43.700 43.700 44.616 -0.916 RESID 26 (L): H 8.270 8.270 8.349 -0.079 RESID 27 (Y): N 119.400 119.400 119.691 -0.291 RESID 27 (Y): HA 4.970 4.970 5.168 -0.198 RESID 27 (Y): C 173.100 173.100 174.844 -1.744 RESID 27 (Y): CA 56.700 56.700 56.490 0.210 RESID 27 (Y): CB 43.900 43.900 42.308 1.592 RESID 27 (Y): H 9.250 9.250 9.069 0.181 RESID 28 (F): N 114.700 114.700 118.940 -4.240 RESID 28 (F): HA 5.070 5.070 4.803 0.267 RESID 28 (F): C 178.100 178.100 174.807 3.293 RESID 28 (F): CA 57.100 57.100 57.149 -0.049 RESID 28 (F): CB 42.500 42.500 42.643 -0.143 RESID 28 (F): H 9.510 9.510 9.393 0.117 RESID 29 (V): N 121.100 121.100 121.898 -0.798 RESID 29 (V): HA 4.480 4.480 4.841 -0.361 RESID 29 (V): C 175.200 175.200 175.249 -0.049 RESID 29 (V): CA 64.000 64.000 61.768 2.232 RESID 29 (V): CB 31.900 31.900 31.377 0.523 RESID 29 (V): H 9.110 9.110 8.719 0.391 RESID 30 (V): N 119.800 119.800 122.440 -2.640 RESID 30 (V): HA 5.550 5.550 5.618 -0.068 RESID 30 (V): C 173.800 173.800 174.499 -0.699 RESID 30 (V): CA 58.000 58.000 59.102 -1.102 RESID 30 (V): CB 36.100 36.100 36.005 0.094 RESID 30 (V): H 8.890 8.890 9.208 -0.318 RESID 31 (R): N 119.700 119.700 117.265 2.435 RESID 31 (R): HA 5.190 5.190 4.590 0.600 RESID 31 (R): CA 53.500 53.500 55.437 -1.937 RESID 31 (R): CB 34.100 34.100 32.742 1.358 RESID 31 (R): H 8.980 8.980 9.093 -0.113 RESID 32 (N): HA 4.240 4.240 4.911 -0.671 RESID 32 (N): C 176.600 176.600 174.837 1.763 RESID 32 (N): CA 49.700 49.700 52.070 -2.370 RESID 32 (N): CB 36.700 36.700 41.227 -4.527 RESID 33 (N): N 114.800 114.800 118.178 -3.378 RESID 33 (N): HA 4.290 4.290 4.302 -0.012 RESID 33 (N): C 175.600 175.600 175.026 0.574 RESID 33 (N): CA 55.500 55.500 55.289 0.211 RESID 33 (N): CB 37.800 37.800 37.703 0.097 RESID 33 (N): H 7.760 7.760 8.768 -1.008 RESID 34 (E): N 116.900 116.900 117.255 -0.355 RESID 34 (E): HA 4.310 4.310 4.427 -0.117 RESID 34 (E): C 176.200 176.200 177.373 -1.173 RESID 34 (E): CA 55.900 55.900 56.536 -0.636 RESID 34 (E): CB 29.500 29.500 30.131 -0.631 RESID 34 (E): H 7.340 7.340 7.895 -0.555 RESID 35 (G): N 107.000 107.000 107.474 -0.474 RESID 35 (G): C 173.400 173.400 174.200 -0.800 RESID 35 (G): CA 45.400 45.400 45.344 0.056 RESID 35 (G): H 7.720 7.720 8.589 -0.869 RESID 36 (Q): N 117.700 117.700 118.700 -1.000 RESID 36 (Q): HA 4.280 4.280 4.152 0.128 RESID 36 (Q): CA 54.500 54.500 54.912 -0.412 RESID 36 (Q): CB 29.500 29.500 30.333 -0.833 RESID 36 (Q): H 7.570 7.570 7.710 -0.140 RESID 37 (Y): C 176.300 176.300 174.758 1.542 RESID 37 (Y): CA 57.500 57.500 57.202 0.298 RESID 37 (Y): CB 42.800 42.800 40.556 2.244 RESID 38 (S): N 114.700 114.700 115.978 -1.278 RESID 38 (S): HA 5.770 5.770 5.083 0.687 RESID 38 (S): C 173.100 173.100 172.725 0.375 RESID 38 (S): CA 57.300 57.300 56.433 0.867 RESID 38 (S): CB 64.400 64.400 65.712 -1.312 RESID 38 (S): H 9.230 9.230 9.112 0.118 RESID 39 (V): N 114.000 114.000 116.188 -2.188 RESID 39 (V): HA 5.700 5.700 5.401 0.299 RESID 39 (V): C 175.200 175.200 174.273 0.927 RESID 39 (V): CA 59.900 59.900 60.430 -0.530 RESID 39 (V): CB 34.800 34.800 34.929 -0.129 RESID 39 (V): H 8.430 8.430 8.515 -0.085 RESID 40 (W): N 126.600 126.600 126.095 0.505 RESID 40 (W): C 174.000 174.000 173.938 0.062 RESID 40 (W): CA 56.500 56.500 56.271 0.229 RESID 40 (W): CB 35.700 35.700 33.909 1.791 RESID 40 (W): H 9.590 9.590 9.300 0.290 RESID 41 (M): N 127.700 127.700 124.818 2.882 RESID 41 (M): HA 3.470 3.470 3.620 -0.150 RESID 41 (M): C 175.000 175.000 174.753 0.247 RESID 41 (M): CA 56.900 56.900 55.550 1.350 RESID 41 (M): CB 33.800 33.800 33.340 0.460 RESID 41 (M): H 7.860 7.860 7.797 0.063 RESID 42 (D): N 123.400 123.400 125.839 -2.439 RESID 42 (D): HA 4.520 4.520 4.727 -0.207 RESID 42 (D): C 176.800 176.800 177.059 -0.259 RESID 42 (D): CA 55.500 55.500 55.597 -0.097 RESID 42 (D): CB 41.500 41.500 42.079 -0.579 RESID 42 (D): H 8.290 8.290 8.301 -0.011 RESID 43 (G): N 113.300 113.300 111.318 1.982 RESID 43 (G): C 174.000 174.000 173.925 0.075 RESID 43 (G): CA 45.300 45.300 45.104 0.196 RESID 43 (G): H 8.350 8.350 8.599 -0.249 RESID 44 (R): N 119.600 119.600 121.909 -2.309 RESID 44 (R): C 176.600 176.600 175.412 1.188 RESID 44 (R): CA 54.800 54.800 54.872 -0.072 RESID 44 (R): CB 31.500 31.500 31.632 -0.132 RESID 44 (R): H 7.560 7.560 7.787 -0.227 RESID 45 (S): N 121.000 121.000 122.305 -1.305 RESID 45 (S): HA 4.310 4.310 4.354 -0.044 RESID 45 (S): C 174.300 174.300 174.470 -0.170 RESID 45 (S): CA 59.400 59.400 59.343 0.057 RESID 45 (S): CB 63.200 63.200 63.527 -0.327 RESID 45 (S): H 8.830 8.830 8.813 0.017 RESID 46 (L): N 127.900 127.900 127.361 0.539 RESID 46 (L): HA 3.850 3.850 3.979 -0.129 RESID 46 (L): CA 53.000 53.000 52.167 0.833 RESID 46 (L): CB 42.200 42.200 42.031 0.170 RESID 46 (L): H 8.610 8.610 7.981 0.629 RESID 47 (P): HA 4.180 4.180 4.273 -0.093 RESID 47 (P): C 175.700 175.700 176.102 -0.402 RESID 47 (P): CA 61.800 61.800 62.775 -0.975 RESID 47 (P): CB 31.100 31.100 32.139 -1.039 RESID 48 (A): N 123.600 123.600 125.880 -2.280 RESID 48 (A): HA 4.100 4.100 4.172 -0.072 RESID 48 (A): C 178.800 178.800 178.413 0.387 RESID 48 (A): CA 53.500 53.500 53.975 -0.475 RESID 48 (A): CB 18.200 18.200 19.028 -0.828 RESID 48 (A): H 8.260 8.260 8.217 0.043 RESID 49 (G): N 110.200 110.200 111.678 -1.478 RESID 49 (G): C 173.800 173.800 174.320 -0.520 RESID 49 (G): CA 45.100 45.100 44.487 0.613 RESID 49 (G): H 8.720 8.720 8.367 0.353 RESID 50 (W): N 119.900 119.900 121.878 -1.978 RESID 50 (W): HA 4.670 4.670 4.609 0.061 RESID 50 (W): C 174.900 174.900 176.009 -1.109 RESID 50 (W): CA 56.200 56.200 58.030 -1.830 RESID 50 (W): CB 30.400 30.400 30.241 0.160 RESID 50 (W): H 7.640 7.640 8.004 -0.364 RESID 51 (E): N 118.200 118.200 119.685 -1.485 RESID 51 (E): C 175.400 175.400 175.262 0.138 RESID 51 (E): CA 54.300 54.300 54.691 -0.391 RESID 51 (E): CB 33.600 33.600 32.850 0.750 RESID 51 (E): H 8.650 8.650 9.194 -0.544 RESID 52 (T): N 112.200 112.200 113.257 -1.057 RESID 52 (T): C 174.800 174.800 173.841 0.959 RESID 52 (T): CA 62.000 62.000 59.953 2.047 RESID 52 (T): CB 70.000 70.000 70.423 -0.423 RESID 52 (T): H 8.450 8.450 8.444 0.006 RESID 53 (V): N 122.300 122.300 121.174 1.126 RESID 53 (V): HA 4.270 4.270 4.363 -0.093 RESID 53 (V): C 176.200 176.200 174.545 1.655 RESID 53 (V): CA 61.300 61.300 61.167 0.133 RESID 53 (V): CB 33.000 33.000 36.238 -3.238 RESID 53 (V): H 8.800 8.800 8.783 0.017 RESID 54 (G): N 115.400 115.400 111.777 3.623 RESID 54 (G): C 173.100 173.100 173.382 -0.282 RESID 54 (G): CA 44.900 44.900 44.865 0.035 RESID 54 (G): H 8.830 8.830 8.371 0.459 RESID 55 (E): N 119.000 119.000 118.714 0.286 RESID 55 (E): HA 4.720 4.720 5.015 -0.295 RESID 55 (E): CB 29.600 29.600 30.339 -0.739 RESID 55 (E): H 8.390 8.390 8.411 -0.021 RESID 56 (P): HA 4.420 4.420 4.201 0.219 RESID 56 (P): C 176.200 176.200 175.711 0.489 RESID 56 (P): CA 62.900 62.900 62.389 0.511 RESID 56 (P): CB 31.500 31.500 30.948 0.551 RESID 57 (A): N 124.300 124.300 126.204 -1.904 RESID 57 (A): HA 4.630 4.630 4.573 0.057 RESID 57 (A): CA 51.300 51.300 50.565 0.735 RESID 57 (A): CB 22.200 22.200 22.525 -0.325 RESID 57 (A): H 9.580 9.580 8.573 1.007 RESID 58 (T): N 108.700 108.700 115.097 -6.397 RESID 58 (T): C 175.700 175.700 176.145 -0.445 RESID 58 (T): CA 62.200 62.200 62.316 -0.116 RESID 58 (T): CB 70.600 70.600 69.907 0.693 RESID 58 (T): H 8.070 8.070 8.445 -0.375 RESID 59 (K): N 123.400 123.400 126.019 -2.619 RESID 59 (K): HA 3.170 3.170 3.117 0.053 RESID 59 (K): C 178.100 178.100 178.231 -0.131 RESID 59 (K): CA 61.300 61.300 60.256 1.044 RESID 59 (K): CB 31.700 31.700 31.850 -0.150 RESID 59 (K): H 9.420 9.420 8.532 0.888 RESID 60 (Q): N 114.800 114.800 117.756 -2.956 RESID 60 (Q): HA 3.870 3.870 3.909 -0.039 RESID 60 (Q): C 178.600 178.600 178.470 0.130 RESID 60 (Q): CA 59.200 59.200 59.022 0.178 RESID 60 (Q): CB 28.100 28.100 28.234 -0.134 RESID 60 (Q): H 8.610 8.610 8.326 0.284 RESID 61 (Q): HA 4.030 4.030 4.043 -0.013 RESID 61 (Q): C 179.700 179.700 178.372 1.328 RESID 61 (Q): CA 58.900 58.900 57.990 0.910 RESID 61 (Q): CB 28.700 28.700 27.986 0.714 RESID 61 (Q): H 7.690 7.690 7.824 -0.134 RESID 62 (C): N 118.800 118.800 119.905 -1.105 RESID 62 (C): HA 3.890 3.890 4.046 -0.156 RESID 62 (C): C 176.400 176.400 176.976 -0.576 RESID 62 (C): CA 64.800 64.800 63.271 1.529 RESID 62 (C): CB 27.200 27.200 27.703 -0.503 RESID 62 (C): H 8.460 8.460 8.367 0.093 RESID 63 (L): N 119.200 119.200 118.988 0.212 RESID 63 (L): HA 3.890 3.890 4.003 -0.113 RESID 63 (L): CA 58.100 58.100 57.865 0.235 RESID 63 (L): CB 40.900 40.900 40.846 0.054 RESID 63 (L): H 8.350 8.350 8.098 0.252 RESID 64 (Q): N 119.000 119.000 120.272 -1.272 RESID 64 (Q): HA 4.030 4.030 4.146 -0.116 RESID 64 (Q): C 178.400 178.400 178.275 0.125 RESID 64 (Q): CA 58.600 58.600 58.709 -0.109 RESID 64 (Q): CB 28.300 28.300 28.468 -0.168 RESID 64 (Q): H 7.910 7.910 8.283 -0.373 RESID 65 (R): N 120.000 120.000 119.219 0.781 RESID 65 (R): HA 4.000 4.000 4.077 -0.077 RESID 65 (R): CA 59.300 59.300 58.737 0.563 RESID 65 (R): CB 29.900 29.900 30.111 -0.211 RESID 65 (R): H 7.940 7.940 7.854 0.086 RESID 66 (I): HA 3.370 3.370 3.869 -0.499 RESID 66 (I): C 176.700 176.700 177.325 -0.625 RESID 66 (I): CA 65.500 65.500 63.644 1.856 RESID 66 (I): CB 37.900 37.900 38.250 -0.350 RESID 67 (E): N 118.400 118.400 121.745 -3.345 RESID 67 (E): HA 3.950 3.950 4.003 -0.053 RESID 67 (E): C 178.600 178.600 178.668 -0.068 RESID 67 (E): CA 59.300 59.300 58.681 0.619 RESID 67 (E): CB 29.300 29.300 29.103 0.197 RESID 67 (E): H 7.600 7.600 8.236 -0.636 RESID 68 (Q): N 116.400 116.400 117.124 -0.724 RESID 68 (Q): HA 4.120 4.120 4.380 -0.260 RESID 68 (Q): C 177.400 177.400 177.275 0.125 RESID 68 (Q): CA 57.600 57.600 57.164 0.436 RESID 68 (Q): CB 28.600 28.600 28.731 -0.131 RESID 68 (Q): H 7.620 7.620 7.570 0.050 RESID 69 (L): N 120.000 120.000 118.660 1.340 RESID 69 (L): HA 4.090 4.090 4.457 -0.367 RESID 69 (L): C 176.600 176.600 178.239 -1.639 RESID 69 (L): CA 56.800 56.800 56.524 0.276 RESID 69 (L): CB 41.900 41.900 42.711 -0.811 RESID 69 (L): H 7.900 7.900 7.633 0.267 RESID 70 (W): N 119.200 119.200 118.045 1.155 RESID 70 (W): C 177.100 177.100 178.801 -1.701 RESID 70 (W): CA 58.000 58.000 58.780 -0.780 RESID 70 (W): CB 29.300 29.300 29.876 -0.576 RESID 70 (W): H 8.120 8.120 7.797 0.323 RESID 71 (T): N 114.500 114.500 110.816 3.684 RESID 71 (T): HA 4.160 4.160 4.192 -0.032 RESID 71 (T): C 174.700 174.700 175.462 -0.762 RESID 71 (T): CA 63.700 63.700 63.456 0.244 RESID 71 (T): CB 69.500 69.500 68.363 1.137 RESID 71 (T): H 7.960 7.960 8.133 -0.173 RESID 72 (D): N 120.700 120.700 122.650 -1.950 RESID 72 (D): HA 4.560 4.560 4.368 0.192 RESID 72 (D): CA 55.000 55.000 56.613 -1.613 RESID 72 (D): CB 40.800 40.800 40.924 -0.124 RESID 72 (D): H 8.140 8.140 8.083 0.057 RESID 74 (V): N 121.700 121.700 124.992 -3.292 RESID 74 (V): HA 4.340 4.340 4.383 -0.043 RESID 74 (V): CA 60.100 60.100 59.252 0.848 RESID 74 (V): CB 32.500 32.500 32.798 -0.298 RESID 74 (V): H 7.950 7.950 8.287 -0.337 RESID 75 (P): HA 4.380 4.380 4.543 -0.163 RESID 75 (P): CA 63.300 63.300 62.535 0.765 RESID 75 (P): CB 32.200 32.200 32.351 -0.151 RESID 76 (A): N 124.200 124.200 120.800 3.400 RESID 76 (A): HA 4.140 4.140 4.035 0.105 RESID 76 (A): C 178.400 178.400 179.382 -0.982 RESID 76 (A): CA 53.800 53.800 54.559 -0.759 RESID 76 (A): CB 18.700 18.700 18.316 0.384 RESID 76 (A): H 8.600 8.600 8.473 0.127 RESID 77 (S): N 112.900 112.900 114.166 -1.266 RESID 77 (S): HA 4.340 4.340 4.045 0.295 RESID 77 (S): C 175.200 175.200 176.169 -0.969 RESID 77 (S): CA 59.200 59.200 61.419 -2.219 RESID 77 (S): CB 63.200 63.200 62.570 0.630 RESID 77 (S): H 8.310 8.310 7.950 0.360 RESID 78 (V): N 121.700 121.700 121.150 0.550 RESID 78 (V): HA 4.020 4.020 3.889 0.131 RESID 78 (V): C 176.600 176.600 176.870 -0.270 RESID 78 (V): CA 63.400 63.400 64.966 -1.566 RESID 78 (V): CB 32.300 32.300 31.576 0.724 RESID 78 (V): H 7.810 7.810 7.841 -0.031 RESID 79 (R): N 121.900 121.900 118.173 3.727 RESID 79 (R): HA 4.160 4.160 4.260 -0.100 RESID 79 (R): CA 57.300 57.300 58.157 -0.857 RESID 79 (R): CB 30.500 30.500 29.941 0.559 RESID 79 (R): H 8.100 8.100 7.890 0.210 RESID 80 (E): N 119.600 119.600 119.540 0.060 RESID 80 (E): CB 30.000 30.000 28.653 1.347 RESID 80 (E): H 8.260 8.260 8.122 0.138 RESID 81 (H): HA 4.550 4.550 4.713 -0.163 RESID 81 (H): C 175.600 175.600 176.343 -0.743 RESID 81 (H): CA 56.200 56.200 58.591 -2.391 RESID 81 (H): CB 30.400 30.400 29.942 0.458 RESID 82 (L): N 121.500 121.500 117.042 4.458 RESID 82 (L): HA 4.260 4.260 4.471 -0.211 RESID 82 (L): C 177.200 177.200 176.048 1.152 RESID 82 (L): CA 55.600 55.600 53.877 1.723 RESID 82 (L): CB 42.100 42.100 42.250 -0.150 RESID 82 (L): H 8.120 8.120 7.710 0.410 RESID 83 (N): N 118.300 118.300 119.733 -1.433 RESID 83 (N): HA 4.640 4.640 4.884 -0.244 RESID 83 (N): CA 53.500 53.500 51.789 1.711 RESID 83 (N): CB 38.600 38.600 38.190 0.410 RESID 83 (N): H 8.400 8.400 7.631 0.769 RESID 85 (H): C 174.900 174.900 173.927 0.973 RESID 85 (H): CA 56.300 56.300 54.927 1.373 RESID 85 (H): CB 30.600 30.600 30.675 -0.075 RESID 86 (S): N 116.700 116.700 120.374 -3.674 RESID 86 (S): C 174.100 174.100 174.759 -0.659 RESID 86 (S): CA 58.400 58.400 58.782 -0.382 RESID 86 (S): CB 64.300 64.300 62.582 1.718 RESID 86 (S): H 8.220 8.220 8.720 -0.500 RESID 87 (G): N 110.400 110.400 113.592 -3.192 RESID 87 (G): CA 44.500 44.500 42.798 1.702 RESID 87 (G): H 8.310 8.310 7.590 0.720 RESID 88 (P): HA 4.370 4.370 4.167 0.203 RESID 88 (P): C 177.400 177.400 176.879 0.521 RESID 88 (P): CA 63.200 63.200 64.324 -1.124 RESID 88 (P): CB 32.000 32.000 31.358 0.642 RESID 89 (G): N 109.300 109.300 110.935 -1.635 RESID 89 (G): C 173.800 173.800 174.017 -0.217 RESID 89 (G): CA 45.200 45.200 45.039 0.161 RESID 89 (G): H 8.500 8.500 8.259 0.241 RESID 90 (I): N 119.600 119.600 121.670 -2.070 RESID 90 (I): HA 4.080 4.080 3.652 0.428 RESID 90 (I): C 175.400 175.400 173.605 1.795 RESID 90 (I): CA 61.000 61.000 61.535 -0.535 RESID 90 (I): CB 38.900 38.900 37.247 1.653 RESID 90 (I): H 7.910 7.910 7.894 0.016 RESID 91 (D): N 123.400 123.400 122.863 0.537 RESID 91 (D): HA 4.570 4.570 4.812 -0.242 RESID 91 (D): C 175.700 175.700 174.189 1.511 RESID 91 (D): CA 53.900 53.900 53.054 0.846 RESID 91 (D): CB 41.100 41.100 42.358 -1.258 RESID 91 (D): H 8.350 8.350 7.753 0.597 RESID 92 (Y): N 120.800 120.800 122.571 -1.771 RESID 92 (Y): HA 4.460 4.460 4.773 -0.313 RESID 92 (Y): C 175.200 175.200 175.360 -0.160 RESID 92 (Y): CA 58.000 58.000 57.123 0.877 RESID 92 (Y): CB 38.600 38.600 41.616 -3.016 RESID 92 (Y): H 8.050 8.050 8.253 -0.203 RESID 93 (A): N 124.700 124.700 121.933 2.767 RESID 93 (A): HA 4.300 4.300 4.236 0.064 RESID 93 (A): C 177.100 177.100 176.672 0.428 RESID 93 (A): CA 52.400 52.400 52.284 0.116 RESID 93 (A): CB 19.300 19.300 19.359 -0.059 RESID 93 (A): H 8.170 8.170 8.374 -0.204 RESID 94 (V): N 119.400 119.400 119.090 0.310 RESID 94 (V): HA 4.050 4.050 4.235 -0.185 RESID 94 (V): C 175.100 175.100 175.428 -0.328 RESID 94 (V): CA 62.400 62.400 61.554 0.846 RESID 94 (V): CB 32.300 32.300 33.972 -1.672 RESID 94 (V): H 8.000 8.000 8.402 -0.402 N HA C CA CB H RESID 8 (H): ----- ----- 1.342 1.139 0.116 ----- RESID 9 (M): 2.207 ----- 0.898 1.241 -2.033 -0.040 RESID 10 (G): -0.623 ----- -0.902 0.194 ----- -0.166 RESID 11 (T): -2.641 -0.375 -0.262 -0.222 1.089 -0.071 RESID 12 (L): -0.457 0.067 0.078 -1.187 -0.014 -0.067 RESID 13 (E): 2.766 -0.233 1.016 2.254 2.837 0.445 RESID 14 (A): -2.898 0.113 0.068 -0.088 0.333 0.229 RESID 15 (Q): -1.773 0.280 1.314 -0.029 1.287 -0.260 RESID 16 (T): -2.431 -0.176 -0.638 -0.261 1.234 -0.138 RESID 17 (Q): -3.493 ----- -0.108 1.076 -0.120 0.406 RESID 18 (G): -0.604 ----- ----- 0.672 ----- 0.415 RESID 19 (P): ----- 0.116 1.493 -0.491 0.333 ----- RESID 20 (G): -1.439 ----- 1.556 0.324 ----- 0.828 RESID 21 (S): -0.429 -0.156 1.075 0.565 -2.102 0.016 RESID 22 (M): -0.396 0.063 0.636 -0.110 0.211 -0.110 RESID 23 (D): -4.872 -0.073 0.611 0.476 -1.436 0.177 RESID 24 (D): -3.101 0.467 0.243 -2.140 0.397 -0.229 RESID 25 (E): -0.394 -0.144 -0.239 0.389 0.296 -0.103 RESID 26 (L): -1.618 -0.057 -0.294 -0.475 -0.916 -0.079 RESID 27 (Y): -0.291 -0.198 -1.744 0.210 1.592 0.181 RESID 28 (F): -4.240 0.267 3.293 -0.049 -0.143 0.117 RESID 29 (V): -0.798 -0.361 -0.049 2.232 0.523 0.391 RESID 30 (V): -2.640 -0.068 -0.699 -1.102 0.094 -0.318 RESID 31 (R): 2.435 0.600 ----- -1.937 1.358 -0.113 RESID 32 (N): ----- -0.671 1.763 -2.370 -4.527 ----- RESID 33 (N): -3.378 -0.012 0.574 0.211 0.097 -1.008 RESID 34 (E): -0.355 -0.117 -1.173 -0.636 -0.631 -0.555 RESID 35 (G): -0.474 ----- -0.800 0.056 ----- -0.869 RESID 36 (Q): -1.000 0.128 ----- -0.412 -0.833 -0.140 RESID 37 (Y): ----- ----- 1.542 0.298 2.244 ----- RESID 38 (S): -1.278 0.687 0.375 0.867 -1.312 0.118 RESID 39 (V): -2.188 0.299 0.927 -0.530 -0.129 -0.085 RESID 40 (W): 0.505 ----- 0.062 0.229 1.791 0.290 RESID 41 (M): 2.882 -0.150 0.247 1.350 0.460 0.063 RESID 42 (D): -2.439 -0.207 -0.259 -0.097 -0.579 -0.011 RESID 43 (G): 1.982 ----- 0.075 0.196 ----- -0.249 RESID 44 (R): -2.309 ----- 1.188 -0.072 -0.132 -0.227 RESID 45 (S): -1.305 -0.044 -0.170 0.057 -0.327 0.017 RESID 46 (L): 0.539 -0.129 ----- 0.833 0.170 0.629 RESID 47 (P): ----- -0.093 -0.402 -0.975 -1.039 ----- RESID 48 (A): -2.280 -0.072 0.387 -0.475 -0.828 0.043 RESID 49 (G): -1.478 ----- -0.520 0.613 ----- 0.353 RESID 50 (W): -1.978 0.061 -1.109 -1.830 0.160 -0.364 RESID 51 (E): -1.485 ----- 0.138 -0.391 0.750 -0.544 RESID 52 (T): -1.057 ----- 0.959 2.047 -0.423 0.006 RESID 53 (V): 1.126 -0.093 1.655 0.133 -3.238 0.017 RESID 54 (G): 3.623 ----- -0.282 0.035 ----- 0.459 RESID 55 (E): 0.286 -0.295 ----- ----- -0.739 -0.021 RESID 56 (P): ----- 0.219 0.489 0.511 0.551 ----- RESID 57 (A): -1.904 0.057 ----- 0.735 -0.325 1.007 RESID 58 (T): -6.397 ----- -0.445 -0.116 0.693 -0.375 RESID 59 (K): -2.619 0.053 -0.131 1.044 -0.150 0.888 RESID 60 (Q): -2.956 -0.039 0.130 0.178 -0.134 0.284 RESID 61 (Q): ----- -0.013 1.328 0.910 0.714 -0.134 RESID 62 (C): -1.105 -0.156 -0.576 1.529 -0.503 0.093 RESID 63 (L): 0.212 -0.113 ----- 0.235 0.054 0.252 RESID 64 (Q): -1.272 -0.116 0.125 -0.109 -0.168 -0.373 RESID 65 (R): 0.781 -0.077 ----- 0.563 -0.211 0.086 RESID 66 (I): ----- -0.499 -0.625 1.856 -0.350 ----- RESID 67 (E): -3.345 -0.053 -0.068 0.619 0.197 -0.636 RESID 68 (Q): -0.724 -0.260 0.125 0.436 -0.131 0.050 RESID 69 (L): 1.340 -0.367 -1.639 0.276 -0.811 0.267 RESID 70 (W): 1.155 ----- -1.701 -0.780 -0.576 0.323 RESID 71 (T): 3.684 -0.032 -0.762 0.244 1.137 -0.173 RESID 72 (D): -1.950 0.192 ----- -1.613 -0.124 0.057 RESID 74 (V): -3.292 -0.043 ----- 0.848 -0.298 -0.337 RESID 75 (P): ----- -0.163 ----- 0.765 -0.151 ----- RESID 76 (A): 3.400 0.105 -0.982 -0.759 0.384 0.127 RESID 77 (S): -1.266 0.295 -0.969 -2.219 0.630 0.360 RESID 78 (V): 0.550 0.131 -0.270 -1.566 0.724 -0.031 RESID 79 (R): 3.727 -0.100 ----- -0.857 0.559 0.210 RESID 80 (E): 0.060 ----- ----- ----- 1.347 0.138 RESID 81 (H): ----- -0.163 -0.743 -2.391 0.458 ----- RESID 82 (L): 4.458 -0.211 1.152 1.723 -0.150 0.410 RESID 83 (N): -1.433 -0.244 ----- 1.711 0.410 0.769 RESID 85 (H): ----- ----- 0.973 1.373 -0.075 ----- RESID 86 (S): -3.674 ----- -0.659 -0.382 1.718 -0.500 RESID 87 (G): -3.192 ----- ----- 1.702 ----- 0.720 RESID 88 (P): ----- 0.203 0.521 -1.124 0.642 ----- RESID 89 (G): -1.635 ----- -0.217 0.161 ----- 0.241 RESID 90 (I): -2.070 0.428 1.795 -0.535 1.653 0.016 RESID 91 (D): 0.537 -0.242 1.511 0.846 -1.258 0.597 RESID 92 (Y): -1.771 -0.313 -0.160 0.877 -3.016 -0.203 RESID 93 (A): 2.767 0.064 0.428 0.116 -0.059 -0.204 RESID 94 (V): 0.310 -0.185 -0.328 0.846 -1.672 -0.402 DATA CS_STAT_INFO N RMS: 2.318 ppm Count: 73 Average Difference: 0.787 +/- 2.195 ppm DATA CS_STAT_INFO HA RMS: 0.249 ppm Count: 82 Average Difference: 0.005 +/- 0.251 ppm DATA CS_STAT_INFO C RMS: 0.959 ppm Count: 70 Average Difference: -0.174 +/- 0.950 ppm DATA CS_STAT_INFO CA RMS: 1.040 ppm Count: 84 Average Difference: -0.099 +/- 1.041 ppm DATA CS_STAT_INFO CB RMS: 1.168 ppm Count: 77 Average Difference: 0.011 +/- 1.176 ppm DATA CS_STAT_INFO HN RMS: 0.380 ppm Count: 74 Average Difference: -0.040 +/- 0.381 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 3.960 3.960 4.478 -0.518 RESID 2 (A): CA 51.700 51.700 52.079 -0.379 RESID 2 (A): CB 19.700 19.700 17.613 2.087 RESID 8 (H): C 175.200 175.200 172.818 2.382 RESID 8 (H): CA 56.600 56.600 55.916 0.684 RESID 8 (H): CB 30.800 30.800 32.260 -1.460 RESID 9 (M): N 121.800 121.800 119.163 2.637 RESID 9 (M): C 176.400 176.400 175.010 1.390 RESID 9 (M): CA 55.800 55.800 55.704 0.096 RESID 9 (M): CB 32.800 32.800 34.866 -2.066 RESID 9 (M): H 8.470 8.470 7.622 0.848 RESID 10 (G): N 109.800 109.800 106.754 3.046 RESID 10 (G): C 174.100 174.100 174.248 -0.148 RESID 10 (G): CA 45.300 45.300 45.205 0.095 RESID 10 (G): H 8.490 8.490 7.825 0.665 RESID 11 (T): N 113.600 113.600 113.610 -0.010 RESID 11 (T): HA 3.710 3.710 4.500 -0.790 RESID 11 (T): C 174.600 174.600 175.489 -0.889 RESID 11 (T): CA 62.400 62.400 62.925 -0.525 RESID 11 (T): CB 70.100 70.100 69.975 0.125 RESID 11 (T): H 8.100 8.100 8.121 -0.021 RESID 12 (L): N 123.900 123.900 121.725 2.175 RESID 12 (L): HA 4.300 4.300 4.508 -0.208 RESID 12 (L): C 177.400 177.400 175.833 1.567 RESID 12 (L): CA 55.600 55.600 54.314 1.286 RESID 12 (L): CB 42.100 42.100 42.851 -0.751 RESID 12 (L): H 8.350 8.350 8.002 0.348 RESID 13 (E): N 121.300 121.300 117.992 3.308 RESID 13 (E): HA 4.190 4.190 4.485 -0.295 RESID 13 (E): C 176.200 176.200 175.083 1.117 RESID 13 (E): CA 56.900 56.900 55.742 1.157 RESID 13 (E): CB 30.000 30.000 30.869 -0.869 RESID 13 (E): H 8.420 8.420 7.899 0.521 RESID 14 (A): N 124.100 124.100 121.808 2.292 RESID 14 (A): HA 4.260 4.260 4.601 -0.341 RESID 14 (A): C 177.700 177.700 176.747 0.953 RESID 14 (A): CA 52.700 52.700 53.098 -0.398 RESID 14 (A): CB 19.100 19.100 19.682 -0.582 RESID 14 (A): H 8.260 8.260 8.401 -0.141 RESID 15 (Q): N 119.100 119.100 119.856 -0.756 RESID 15 (Q): HA 4.360 4.360 4.956 -0.596 RESID 15 (Q): C 176.200 176.200 174.561 1.639 RESID 15 (Q): CA 55.900 55.900 55.055 0.845 RESID 15 (Q): CB 29.300 29.300 31.727 -2.426 RESID 15 (Q): H 8.340 8.340 8.066 0.274 RESID 16 (T): N 114.600 114.600 116.945 -2.345 RESID 16 (T): HA 4.320 4.320 4.260 0.060 RESID 16 (T): C 174.300 174.300 174.506 -0.206 RESID 16 (T): CA 61.900 61.900 61.980 -0.080 RESID 16 (T): CB 69.700 69.700 68.504 1.196 RESID 16 (T): H 8.160 8.160 8.967 -0.807 RESID 17 (Q): N 122.200 122.200 125.124 -2.924 RESID 17 (Q): C 175.800 175.800 175.584 0.216 RESID 17 (Q): CA 55.900 55.900 56.736 -0.836 RESID 17 (Q): CB 29.600 29.600 29.210 0.390 RESID 17 (Q): H 8.410 8.410 7.995 0.415 RESID 18 (G): N 110.100 110.100 112.527 -2.427 RESID 18 (G): CA 44.600 44.600 44.475 0.125 RESID 18 (G): H 8.340 8.340 8.068 0.272 RESID 19 (P): HA 4.430 4.430 4.422 0.008 RESID 19 (P): C 177.500 177.500 176.838 0.662 RESID 19 (P): CA 63.500 63.500 62.936 0.564 RESID 19 (P): CB 32.100 32.100 31.432 0.668 RESID 20 (G): N 109.600 109.600 113.138 -3.538 RESID 20 (G): C 174.000 174.000 174.754 -0.754 RESID 20 (G): CA 45.200 45.200 45.191 0.009 RESID 20 (G): H 8.620 8.620 8.290 0.330 RESID 21 (S): N 115.300 115.300 123.882 -8.582 RESID 21 (S): HA 4.460 4.460 4.538 -0.078 RESID 21 (S): C 174.700 174.700 173.881 0.819 RESID 21 (S): CA 58.400 58.400 56.943 1.457 RESID 21 (S): CB 64.000 64.000 62.447 1.553 RESID 21 (S): H 8.240 8.240 8.370 -0.130 RESID 22 (M): N 122.000 122.000 122.740 -0.740 RESID 22 (M): HA 4.530 4.530 4.434 0.096 RESID 22 (M): C 176.000 176.000 175.735 0.265 RESID 22 (M): CA 55.700 55.700 55.218 0.482 RESID 22 (M): CB 32.600 32.600 30.209 2.391 RESID 22 (M): H 8.570 8.570 7.731 0.839 RESID 23 (D): N 120.600 120.600 122.309 -1.709 RESID 23 (D): HA 4.630 4.630 4.744 -0.114 RESID 23 (D): C 175.700 175.700 176.559 -0.859 RESID 23 (D): CA 54.800 54.800 54.740 0.060 RESID 23 (D): CB 41.000 41.000 42.479 -1.479 RESID 23 (D): H 8.330 8.330 8.312 0.018 RESID 24 (D): N 119.800 119.800 120.950 -1.150 RESID 24 (D): HA 4.660 4.660 4.733 -0.073 RESID 24 (D): C 175.800 175.800 175.978 -0.178 RESID 24 (D): CA 54.100 54.100 53.341 0.759 RESID 24 (D): CB 41.300 41.300 42.196 -0.896 RESID 24 (D): H 8.250 8.250 8.115 0.135 RESID 25 (E): N 120.600 120.600 119.049 1.551 RESID 25 (E): HA 4.220 4.220 4.324 -0.104 RESID 25 (E): C 175.200 175.200 176.676 -1.476 RESID 25 (E): CA 56.400 56.400 56.651 -0.251 RESID 25 (E): CB 30.500 30.500 30.046 0.455 RESID 25 (E): H 8.190 8.190 8.569 -0.379 RESID 26 (L): N 121.500 121.500 122.827 -1.327 RESID 26 (L): HA 4.540 4.540 4.233 0.307 RESID 26 (L): C 175.200 175.200 176.712 -1.512 RESID 26 (L): CA 54.000 54.000 56.009 -2.009 RESID 26 (L): CB 43.700 43.700 42.204 1.496 RESID 26 (L): H 8.270 8.270 8.361 -0.091 RESID 27 (Y): N 119.400 119.400 118.674 0.726 RESID 27 (Y): HA 4.970 4.970 5.221 -0.251 RESID 27 (Y): C 173.100 173.100 175.280 -2.180 RESID 27 (Y): CA 56.700 56.700 56.901 -0.201 RESID 27 (Y): CB 43.900 43.900 41.916 1.984 RESID 27 (Y): H 9.250 9.250 8.773 0.477 RESID 28 (F): N 114.700 114.700 119.409 -4.709 RESID 28 (F): HA 5.070 5.070 4.852 0.218 RESID 28 (F): C 178.100 178.100 174.863 3.237 RESID 28 (F): CA 57.100 57.100 56.074 1.026 RESID 28 (F): CB 42.500 42.500 43.739 -1.239 RESID 28 (F): H 9.510 9.510 9.390 0.120 RESID 29 (V): N 121.100 121.100 123.925 -2.825 RESID 29 (V): HA 4.480 4.480 4.682 -0.202 RESID 29 (V): C 175.200 175.200 175.434 -0.234 RESID 29 (V): CA 64.000 64.000 62.445 1.555 RESID 29 (V): CB 31.900 31.900 30.769 1.131 RESID 29 (V): H 9.110 9.110 8.893 0.217 RESID 30 (V): N 119.800 119.800 123.677 -3.877 RESID 30 (V): HA 5.550 5.550 5.572 -0.022 RESID 30 (V): C 173.800 173.800 174.223 -0.423 RESID 30 (V): CA 58.000 58.000 59.223 -1.223 RESID 30 (V): CB 36.100 36.100 36.470 -0.370 RESID 30 (V): H 8.890 8.890 9.135 -0.245 RESID 31 (R): N 119.700 119.700 117.975 1.725 RESID 31 (R): HA 5.190 5.190 4.837 0.353 RESID 31 (R): CA 53.500 53.500 54.899 -1.399 RESID 31 (R): CB 34.100 34.100 33.492 0.608 RESID 31 (R): H 8.980 8.980 9.049 -0.069 RESID 32 (N): HA 4.240 4.240 4.748 -0.508 RESID 32 (N): C 176.600 176.600 174.832 1.768 RESID 32 (N): CA 49.700 49.700 52.724 -3.024 RESID 32 (N): CB 36.700 36.700 40.560 -3.860 RESID 33 (N): N 114.800 114.800 120.041 -5.241 RESID 33 (N): HA 4.290 4.290 4.257 0.033 RESID 33 (N): C 175.600 175.600 175.194 0.406 RESID 33 (N): CA 55.500 55.500 55.190 0.311 RESID 33 (N): CB 37.800 37.800 38.210 -0.410 RESID 33 (N): H 7.760 7.760 8.880 -1.120 RESID 34 (E): N 116.900 116.900 117.243 -0.343 RESID 34 (E): HA 4.310 4.310 4.297 0.013 RESID 34 (E): C 176.200 176.200 177.175 -0.975 RESID 34 (E): CA 55.900 55.900 56.394 -0.493 RESID 34 (E): CB 29.500 29.500 29.809 -0.309 RESID 34 (E): H 7.340 7.340 7.979 -0.639 RESID 35 (G): N 107.000 107.000 108.093 -1.093 RESID 35 (G): C 173.400 173.400 174.377 -0.977 RESID 35 (G): CA 45.400 45.400 45.370 0.030 RESID 35 (G): H 7.720 7.720 8.532 -0.812 RESID 36 (Q): N 117.700 117.700 118.724 -1.024 RESID 36 (Q): HA 4.280 4.280 3.502 0.778 RESID 36 (Q): CA 54.500 54.500 55.196 -0.696 RESID 36 (Q): CB 29.500 29.500 29.589 -0.089 RESID 36 (Q): H 7.570 7.570 7.423 0.147 RESID 37 (Y): C 176.300 176.300 175.049 1.251 RESID 37 (Y): CA 57.500 57.500 57.742 -0.242 RESID 37 (Y): CB 42.800 42.800 40.239 2.561 RESID 38 (S): N 114.700 114.700 117.022 -2.322 RESID 38 (S): HA 5.770 5.770 5.002 0.768 RESID 38 (S): C 173.100 173.100 172.840 0.260 RESID 38 (S): CA 57.300 57.300 57.084 0.216 RESID 38 (S): CB 64.400 64.400 66.563 -2.163 RESID 38 (S): H 9.230 9.230 8.935 0.295 RESID 39 (V): N 114.000 114.000 115.121 -1.121 RESID 39 (V): HA 5.700 5.700 5.499 0.201 RESID 39 (V): C 175.200 175.200 174.763 0.437 RESID 39 (V): CA 59.900 59.900 60.523 -0.623 RESID 39 (V): CB 34.800 34.800 35.747 -0.947 RESID 39 (V): H 8.430 8.430 8.412 0.018 RESID 40 (W): N 126.600 126.600 126.640 -0.040 RESID 40 (W): C 174.000 174.000 174.215 -0.215 RESID 40 (W): CA 56.500 56.500 56.425 0.075 RESID 40 (W): CB 35.700 35.700 34.111 1.589 RESID 40 (W): H 9.590 9.590 9.209 0.381 RESID 41 (M): N 127.700 127.700 124.579 3.121 RESID 41 (M): HA 3.470 3.470 3.849 -0.379 RESID 41 (M): C 175.000 175.000 175.852 -0.852 RESID 41 (M): CA 56.900 56.900 56.344 0.556 RESID 41 (M): CB 33.800 33.800 32.688 1.111 RESID 41 (M): H 7.860 7.860 8.062 -0.202 RESID 42 (D): N 123.400 123.400 125.069 -1.669 RESID 42 (D): HA 4.520 4.520 4.723 -0.203 RESID 42 (D): C 176.800 176.800 177.055 -0.255 RESID 42 (D): CA 55.500 55.500 55.482 0.018 RESID 42 (D): CB 41.500 41.500 42.076 -0.576 RESID 42 (D): H 8.290 8.290 8.357 -0.067 RESID 43 (G): N 113.300 113.300 111.582 1.718 RESID 43 (G): C 174.000 174.000 174.318 -0.318 RESID 43 (G): CA 45.300 45.300 45.102 0.198 RESID 43 (G): H 8.350 8.350 8.535 -0.185 RESID 44 (R): N 119.600 119.600 123.276 -3.676 RESID 44 (R): C 176.600 176.600 175.885 0.715 RESID 44 (R): CA 54.800 54.800 54.861 -0.061 RESID 44 (R): CB 31.500 31.500 30.408 1.092 RESID 44 (R): H 7.560 7.560 7.714 -0.154 RESID 45 (S): N 121.000 121.000 122.167 -1.167 RESID 45 (S): HA 4.310 4.310 4.320 -0.010 RESID 45 (S): C 174.300 174.300 174.498 -0.198 RESID 45 (S): CA 59.400 59.400 58.988 0.412 RESID 45 (S): CB 63.200 63.200 63.521 -0.321 RESID 45 (S): H 8.830 8.830 8.686 0.144 RESID 46 (L): N 127.900 127.900 127.698 0.202 RESID 46 (L): HA 3.850 3.850 4.076 -0.226 RESID 46 (L): CA 53.000 53.000 52.504 0.496 RESID 46 (L): CB 42.200 42.200 41.733 0.467 RESID 46 (L): H 8.610 8.610 8.136 0.474 RESID 47 (P): HA 4.180 4.180 4.536 -0.356 RESID 47 (P): C 175.700 175.700 176.123 -0.423 RESID 47 (P): CA 61.800 61.800 62.242 -0.442 RESID 47 (P): CB 31.100 31.100 32.289 -1.189 RESID 48 (A): N 123.600 123.600 123.708 -0.108 RESID 48 (A): HA 4.100 4.100 4.146 -0.046 RESID 48 (A): C 178.800 178.800 178.310 0.490 RESID 48 (A): CA 53.500 53.500 53.975 -0.475 RESID 48 (A): CB 18.200 18.200 19.038 -0.838 RESID 48 (A): H 8.260 8.260 8.399 -0.139 RESID 49 (G): N 110.200 110.200 111.175 -0.975 RESID 49 (G): C 173.800 173.800 174.242 -0.442 RESID 49 (G): CA 45.100 45.100 44.496 0.604 RESID 49 (G): H 8.720 8.720 8.203 0.517 RESID 50 (W): N 119.900 119.900 121.936 -2.036 RESID 50 (W): HA 4.670 4.670 4.913 -0.243 RESID 50 (W): C 174.900 174.900 176.453 -1.553 RESID 50 (W): CA 56.200 56.200 57.154 -0.954 RESID 50 (W): CB 30.400 30.400 30.327 0.073 RESID 50 (W): H 7.640 7.640 7.975 -0.335 RESID 51 (E): N 118.200 118.200 121.764 -3.564 RESID 51 (E): C 175.400 175.400 175.533 -0.133 RESID 51 (E): CA 54.300 54.300 54.705 -0.405 RESID 51 (E): CB 33.600 33.600 33.243 0.357 RESID 51 (E): H 8.650 8.650 9.188 -0.539 RESID 52 (T): N 112.200 112.200 113.241 -1.041 RESID 52 (T): C 174.800 174.800 173.578 1.222 RESID 52 (T): CA 62.000 62.000 60.161 1.839 RESID 52 (T): CB 70.000 70.000 69.885 0.115 RESID 52 (T): H 8.450 8.450 8.320 0.130 RESID 53 (V): N 122.300 122.300 121.486 0.814 RESID 53 (V): HA 4.270 4.270 4.316 -0.046 RESID 53 (V): C 176.200 176.200 174.458 1.742 RESID 53 (V): CA 61.300 61.300 61.342 -0.042 RESID 53 (V): CB 33.000 33.000 36.228 -3.228 RESID 53 (V): H 8.800 8.800 8.385 0.415 RESID 54 (G): N 115.400 115.400 111.756 3.644 RESID 54 (G): C 173.100 173.100 173.256 -0.156 RESID 54 (G): CA 44.900 44.900 44.962 -0.062 RESID 54 (G): H 8.830 8.830 8.391 0.439 RESID 55 (E): N 119.000 119.000 122.105 -3.105 RESID 55 (E): HA 4.720 4.720 4.696 0.024 RESID 55 (E): CB 29.600 29.600 31.437 -1.837 RESID 55 (E): H 8.390 8.390 8.470 -0.080 RESID 56 (P): HA 4.420 4.420 4.307 0.113 RESID 56 (P): C 176.200 176.200 175.674 0.526 RESID 56 (P): CA 62.900 62.900 62.277 0.623 RESID 56 (P): CB 31.500 31.500 31.011 0.489 RESID 57 (A): N 124.300 124.300 128.058 -3.758 RESID 57 (A): HA 4.630 4.630 4.572 0.058 RESID 57 (A): CA 51.300 51.300 50.734 0.565 RESID 57 (A): CB 22.200 22.200 22.049 0.151 RESID 57 (A): H 9.580 9.580 8.430 1.150 RESID 58 (T): N 108.700 108.700 114.143 -5.443 RESID 58 (T): C 175.700 175.700 176.157 -0.457 RESID 58 (T): CA 62.200 62.200 62.249 -0.049 RESID 58 (T): CB 70.600 70.600 69.772 0.828 RESID 58 (T): H 8.070 8.070 8.228 -0.158 RESID 59 (K): N 123.400 123.400 123.900 -0.500 RESID 59 (K): HA 3.170 3.170 3.361 -0.191 RESID 59 (K): C 178.100 178.100 178.602 -0.502 RESID 59 (K): CA 61.300 61.300 59.961 1.339 RESID 59 (K): CB 31.700 31.700 32.077 -0.376 RESID 59 (K): H 9.420 9.420 8.474 0.946 RESID 60 (Q): N 114.800 114.800 117.956 -3.156 RESID 60 (Q): HA 3.870 3.870 3.806 0.064 RESID 60 (Q): C 178.600 178.600 178.047 0.553 RESID 60 (Q): CA 59.200 59.200 59.219 -0.019 RESID 60 (Q): CB 28.100 28.100 28.387 -0.287 RESID 60 (Q): H 8.610 8.610 8.067 0.543 RESID 61 (Q): HA 4.030 4.030 4.109 -0.079 RESID 61 (Q): C 179.700 179.700 178.536 1.164 RESID 61 (Q): CA 58.900 58.900 58.489 0.411 RESID 61 (Q): CB 28.700 28.700 28.523 0.177 RESID 61 (Q): H 7.690 7.690 7.751 -0.061 RESID 62 (C): N 118.800 118.800 117.740 1.060 RESID 62 (C): HA 3.890 3.890 4.158 -0.268 RESID 62 (C): C 176.400 176.400 177.222 -0.822 RESID 62 (C): CA 64.800 64.800 62.388 2.412 RESID 62 (C): CB 27.200 27.200 27.743 -0.543 RESID 62 (C): H 8.460 8.460 8.284 0.176 RESID 63 (L): N 119.200 119.200 121.097 -1.897 RESID 63 (L): HA 3.890 3.890 4.062 -0.172 RESID 63 (L): CA 58.100 58.100 57.954 0.146 RESID 63 (L): CB 40.900 40.900 40.621 0.279 RESID 63 (L): H 8.350 8.350 8.299 0.051 RESID 64 (Q): N 119.000 119.000 119.866 -0.866 RESID 64 (Q): HA 4.030 4.030 4.205 -0.175 RESID 64 (Q): C 178.400 178.400 178.488 -0.088 RESID 64 (Q): CA 58.600 58.600 58.695 -0.095 RESID 64 (Q): CB 28.300 28.300 28.583 -0.283 RESID 64 (Q): H 7.910 7.910 7.991 -0.081 RESID 65 (R): N 120.000 120.000 119.841 0.159 RESID 65 (R): HA 4.000 4.000 4.157 -0.158 RESID 65 (R): CA 59.300 59.300 59.050 0.250 RESID 65 (R): CB 29.900 29.900 30.375 -0.475 RESID 65 (R): H 7.940 7.940 7.889 0.051 RESID 66 (I): HA 3.370 3.370 3.771 -0.401 RESID 66 (I): C 176.700 176.700 177.397 -0.697 RESID 66 (I): CA 65.500 65.500 64.744 0.756 RESID 66 (I): CB 37.900 37.900 37.590 0.310 RESID 67 (E): N 118.400 118.400 119.867 -1.467 RESID 67 (E): HA 3.950 3.950 4.092 -0.142 RESID 67 (E): C 178.600 178.600 178.340 0.260 RESID 67 (E): CA 59.300 59.300 58.862 0.438 RESID 67 (E): CB 29.300 29.300 29.056 0.244 RESID 67 (E): H 7.600 7.600 8.449 -0.849 RESID 68 (Q): N 116.400 116.400 117.016 -0.616 RESID 68 (Q): HA 4.120 4.120 4.503 -0.383 RESID 68 (Q): C 177.400 177.400 177.189 0.211 RESID 68 (Q): CA 57.600 57.600 56.712 0.888 RESID 68 (Q): CB 28.600 28.600 28.976 -0.376 RESID 68 (Q): H 7.620 7.620 7.631 -0.011 RESID 69 (L): N 120.000 120.000 120.627 -0.627 RESID 69 (L): HA 4.090 4.090 4.798 -0.708 RESID 69 (L): C 176.600 176.600 178.869 -2.269 RESID 69 (L): CA 56.800 56.800 56.724 0.076 RESID 69 (L): CB 41.900 41.900 42.832 -0.932 RESID 69 (L): H 7.900 7.900 7.846 0.054 RESID 70 (W): N 119.200 119.200 121.447 -2.247 RESID 70 (W): C 177.100 177.100 178.788 -1.688 RESID 70 (W): CA 58.000 58.000 60.452 -2.452 RESID 70 (W): CB 29.300 29.300 30.946 -1.646 RESID 70 (W): H 8.120 8.120 8.382 -0.262 RESID 71 (T): N 114.500 114.500 114.453 0.047 RESID 71 (T): HA 4.160 4.160 3.729 0.431 RESID 71 (T): C 174.700 174.700 174.828 -0.128 RESID 71 (T): CA 63.700 63.700 64.826 -1.125 RESID 71 (T): CB 69.500 69.500 68.528 0.972 RESID 71 (T): H 7.960 7.960 7.663 0.297 RESID 72 (D): N 120.700 120.700 120.448 0.252 RESID 72 (D): HA 4.560 4.560 4.403 0.157 RESID 72 (D): CA 55.000 55.000 56.469 -1.469 RESID 72 (D): CB 40.800 40.800 40.894 -0.094 RESID 72 (D): H 8.140 8.140 8.277 -0.137 RESID 74 (V): N 121.700 121.700 127.331 -5.631 RESID 74 (V): HA 4.340 4.340 4.385 -0.045 RESID 74 (V): CA 60.100 60.100 59.127 0.973 RESID 74 (V): CB 32.500 32.500 33.377 -0.877 RESID 74 (V): H 7.950 7.950 8.588 -0.638 RESID 75 (P): HA 4.380 4.380 4.590 -0.210 RESID 75 (P): CA 63.300 63.300 62.417 0.883 RESID 75 (P): CB 32.200 32.200 32.214 -0.014 RESID 76 (A): N 124.200 124.200 121.642 2.558 RESID 76 (A): HA 4.140 4.140 4.111 0.029 RESID 76 (A): C 178.400 178.400 180.019 -1.619 RESID 76 (A): CA 53.800 53.800 54.855 -1.055 RESID 76 (A): CB 18.700 18.700 18.097 0.603 RESID 76 (A): H 8.600 8.600 8.499 0.101 RESID 77 (S): N 112.900 112.900 115.635 -2.735 RESID 77 (S): HA 4.340 4.340 4.186 0.154 RESID 77 (S): C 175.200 175.200 176.824 -1.624 RESID 77 (S): CA 59.200 59.200 60.925 -1.726 RESID 77 (S): CB 63.200 63.200 62.548 0.652 RESID 77 (S): H 8.310 8.310 8.313 -0.003 RESID 78 (V): N 121.700 121.700 123.054 -1.354 RESID 78 (V): HA 4.020 4.020 3.712 0.308 RESID 78 (V): C 176.600 176.600 176.745 -0.145 RESID 78 (V): CA 63.400 63.400 65.157 -1.757 RESID 78 (V): CB 32.300 32.300 31.488 0.812 RESID 78 (V): H 7.810 7.810 8.214 -0.404 RESID 79 (R): N 121.900 121.900 117.259 4.641 RESID 79 (R): HA 4.160 4.160 4.006 0.154 RESID 79 (R): CA 57.300 57.300 59.093 -1.793 RESID 79 (R): CB 30.500 30.500 29.902 0.598 RESID 79 (R): H 8.100 8.100 7.993 0.107 RESID 80 (E): N 119.600 119.600 116.421 3.179 RESID 80 (E): CB 30.000 30.000 29.936 0.064 RESID 80 (E): H 8.260 8.260 7.592 0.668 RESID 81 (H): HA 4.550 4.550 4.614 -0.064 RESID 81 (H): C 175.600 175.600 175.466 0.134 RESID 81 (H): CA 56.200 56.200 56.487 -0.287 RESID 81 (H): CB 30.400 30.400 31.737 -1.337 RESID 82 (L): N 121.500 121.500 123.826 -2.326 RESID 82 (L): HA 4.260 4.260 4.410 -0.150 RESID 82 (L): C 177.200 177.200 175.693 1.507 RESID 82 (L): CA 55.600 55.600 53.953 1.647 RESID 82 (L): CB 42.100 42.100 39.667 2.433 RESID 82 (L): H 8.120 8.120 7.988 0.132 RESID 83 (N): N 118.300 118.300 123.288 -4.988 RESID 83 (N): HA 4.640 4.640 4.742 -0.102 RESID 83 (N): CA 53.500 53.500 52.055 1.445 RESID 83 (N): CB 38.600 38.600 40.494 -1.894 RESID 83 (N): H 8.400 8.400 8.176 0.224 RESID 85 (H): C 174.900 174.900 174.677 0.223 RESID 85 (H): CA 56.300 56.300 54.276 2.024 RESID 85 (H): CB 30.600 30.600 30.433 0.167 RESID 86 (S): N 116.700 116.700 120.996 -4.296 RESID 86 (S): C 174.100 174.100 174.071 0.029 RESID 86 (S): CA 58.400 58.400 58.061 0.339 RESID 86 (S): CB 64.300 64.300 61.829 2.471 RESID 86 (S): H 8.220 8.220 8.978 -0.758 RESID 87 (G): N 110.400 110.400 113.449 -3.049 RESID 87 (G): CA 44.500 44.500 44.753 -0.253 RESID 87 (G): H 8.310 8.310 7.587 0.723 RESID 88 (P): HA 4.370 4.370 4.491 -0.121 RESID 88 (P): C 177.400 177.400 176.517 0.883 RESID 88 (P): CA 63.200 63.200 63.044 0.156 RESID 88 (P): CB 32.000 32.000 32.190 -0.190 RESID 89 (G): N 109.300 109.300 109.279 0.021 RESID 89 (G): C 173.800 173.800 173.072 0.728 RESID 89 (G): CA 45.200 45.200 44.480 0.720 RESID 89 (G): H 8.500 8.500 8.218 0.282 RESID 90 (I): N 119.600 119.600 119.854 -0.254 RESID 90 (I): HA 4.080 4.080 4.016 0.064 RESID 90 (I): C 175.400 175.400 173.470 1.930 RESID 90 (I): CA 61.000 61.000 61.140 -0.140 RESID 90 (I): CB 38.900 38.900 37.364 1.536 RESID 90 (I): H 7.910 7.910 8.151 -0.241 RESID 91 (D): N 123.400 123.400 124.649 -1.249 RESID 91 (D): HA 4.570 4.570 4.890 -0.320 RESID 91 (D): C 175.700 175.700 174.413 1.287 RESID 91 (D): CA 53.900 53.900 53.181 0.719 RESID 91 (D): CB 41.100 41.100 44.236 -3.136 RESID 91 (D): H 8.350 8.350 7.522 0.828 RESID 92 (Y): N 120.800 120.800 120.605 0.195 RESID 92 (Y): HA 4.460 4.460 4.570 -0.110 RESID 92 (Y): C 175.200 175.200 174.541 0.659 RESID 92 (Y): CA 58.000 58.000 57.191 0.809 RESID 92 (Y): CB 38.600 38.600 40.512 -1.912 RESID 92 (Y): H 8.050 8.050 8.005 0.045 RESID 93 (A): N 124.700 124.700 121.977 2.723 RESID 93 (A): HA 4.300 4.300 4.741 -0.441 RESID 93 (A): C 177.100 177.100 175.777 1.323 RESID 93 (A): CA 52.400 52.400 50.749 1.651 RESID 93 (A): CB 19.300 19.300 21.055 -1.755 RESID 93 (A): H 8.170 8.170 9.045 -0.875 RESID 94 (V): N 119.400 119.400 120.525 -1.125 RESID 94 (V): HA 4.050 4.050 4.260 -0.210 RESID 94 (V): C 175.100 175.100 174.250 0.850 RESID 94 (V): CA 62.400 62.400 61.283 1.117 RESID 94 (V): CB 32.300 32.300 31.908 0.392 RESID 94 (V): H 8.000 8.000 8.527 -0.527 N HA C CA CB H RESID 8 (H): ----- ----- 2.382 0.684 -1.460 ----- RESID 9 (M): 2.637 ----- 1.390 0.096 -2.066 0.848 RESID 10 (G): 3.046 ----- -0.148 0.095 ----- 0.665 RESID 11 (T): -0.010 -0.790 -0.889 -0.525 0.125 -0.021 RESID 12 (L): 2.175 -0.208 1.567 1.286 -0.751 0.348 RESID 13 (E): 3.308 -0.295 1.117 1.157 -0.869 0.521 RESID 14 (A): 2.292 -0.341 0.953 -0.398 -0.582 -0.141 RESID 15 (Q): -0.756 -0.596 1.639 0.845 -2.426 0.274 RESID 16 (T): -2.345 0.060 -0.206 -0.080 1.196 -0.807 RESID 17 (Q): -2.924 ----- 0.216 -0.836 0.390 0.415 RESID 18 (G): -2.427 ----- ----- 0.125 ----- 0.272 RESID 19 (P): ----- 0.008 0.662 0.564 0.668 ----- RESID 20 (G): -3.538 ----- -0.754 0.009 ----- 0.330 RESID 21 (S): -8.582 -0.078 0.819 1.457 1.553 -0.130 RESID 22 (M): -0.740 0.096 0.265 0.482 2.391 0.839 RESID 23 (D): -1.709 -0.114 -0.859 0.060 -1.479 0.018 RESID 24 (D): -1.150 -0.073 -0.178 0.759 -0.896 0.135 RESID 25 (E): 1.551 -0.104 -1.476 -0.251 0.455 -0.379 RESID 26 (L): -1.327 0.307 -1.512 -2.009 1.496 -0.091 RESID 27 (Y): 0.726 -0.251 -2.180 -0.201 1.984 0.477 RESID 28 (F): -4.709 0.218 3.237 1.026 -1.239 0.120 RESID 29 (V): -2.825 -0.202 -0.234 1.555 1.131 0.217 RESID 30 (V): -3.877 -0.022 -0.423 -1.223 -0.370 -0.245 RESID 31 (R): 1.725 0.353 ----- -1.399 0.608 -0.069 RESID 32 (N): ----- -0.508 1.768 -3.024 -3.860 ----- RESID 33 (N): -5.241 0.033 0.406 0.311 -0.410 -1.120 RESID 34 (E): -0.343 0.013 -0.975 -0.493 -0.309 -0.639 RESID 35 (G): -1.093 ----- -0.977 0.030 ----- -0.812 RESID 36 (Q): -1.024 0.778 ----- -0.696 -0.089 0.147 RESID 37 (Y): ----- ----- 1.251 -0.242 2.561 ----- RESID 38 (S): -2.322 0.768 0.260 0.216 -2.163 0.295 RESID 39 (V): -1.121 0.201 0.437 -0.623 -0.947 0.018 RESID 40 (W): -0.040 ----- -0.215 0.075 1.589 0.381 RESID 41 (M): 3.121 -0.379 -0.852 0.556 1.111 -0.202 RESID 42 (D): -1.669 -0.203 -0.255 0.018 -0.576 -0.067 RESID 43 (G): 1.718 ----- -0.318 0.198 ----- -0.185 RESID 44 (R): -3.676 ----- 0.715 -0.061 1.092 -0.154 RESID 45 (S): -1.167 -0.010 -0.198 0.412 -0.321 0.144 RESID 46 (L): 0.202 -0.226 ----- 0.496 0.467 0.474 RESID 47 (P): ----- -0.356 -0.423 -0.442 -1.189 ----- RESID 48 (A): -0.108 -0.046 0.490 -0.475 -0.838 -0.139 RESID 49 (G): -0.975 ----- -0.442 0.604 ----- 0.517 RESID 50 (W): -2.036 -0.243 -1.553 -0.954 0.073 -0.335 RESID 51 (E): -3.564 ----- -0.133 -0.405 0.357 -0.539 RESID 52 (T): -1.041 ----- 1.222 1.839 0.115 0.130 RESID 53 (V): 0.814 -0.046 1.742 -0.042 -3.228 0.415 RESID 54 (G): 3.644 ----- -0.156 -0.062 ----- 0.439 RESID 55 (E): -3.105 0.024 ----- ----- -1.837 -0.080 RESID 56 (P): ----- 0.113 0.526 0.623 0.489 ----- RESID 57 (A): -3.758 0.058 ----- 0.565 0.151 1.150 RESID 58 (T): -5.443 ----- -0.457 -0.049 0.828 -0.158 RESID 59 (K): -0.500 -0.191 -0.502 1.339 -0.376 0.946 RESID 60 (Q): -3.156 0.064 0.553 -0.019 -0.287 0.543 RESID 61 (Q): ----- -0.079 1.164 0.411 0.177 -0.061 RESID 62 (C): 1.060 -0.268 -0.822 2.412 -0.543 0.176 RESID 63 (L): -1.897 -0.172 ----- 0.146 0.279 0.051 RESID 64 (Q): -0.866 -0.175 -0.088 -0.095 -0.283 -0.081 RESID 65 (R): 0.159 -0.158 ----- 0.250 -0.475 0.051 RESID 66 (I): ----- -0.401 -0.697 0.756 0.310 ----- RESID 67 (E): -1.467 -0.142 0.260 0.438 0.244 -0.849 RESID 68 (Q): -0.616 -0.383 0.211 0.888 -0.376 -0.011 RESID 69 (L): -0.627 -0.708 -2.269 0.076 -0.932 0.054 RESID 70 (W): -2.247 ----- -1.688 -2.452 -1.646 -0.262 RESID 71 (T): 0.047 0.431 -0.128 -1.125 0.972 0.297 RESID 72 (D): 0.252 0.157 ----- -1.469 -0.094 -0.137 RESID 74 (V): -5.631 -0.045 ----- 0.973 -0.877 -0.638 RESID 75 (P): ----- -0.210 ----- 0.883 -0.014 ----- RESID 76 (A): 2.558 0.029 -1.619 -1.055 0.603 0.101 RESID 77 (S): -2.735 0.154 -1.624 -1.726 0.652 -0.003 RESID 78 (V): -1.354 0.308 -0.145 -1.757 0.812 -0.404 RESID 79 (R): 4.641 0.154 ----- -1.793 0.598 0.107 RESID 80 (E): 3.179 ----- ----- ----- 0.064 0.668 RESID 81 (H): ----- -0.064 0.134 -0.287 -1.337 ----- RESID 82 (L): -2.326 -0.150 1.507 1.647 2.433 0.132 RESID 83 (N): -4.988 -0.102 ----- 1.445 -1.894 0.224 RESID 85 (H): ----- ----- 0.223 2.024 0.167 ----- RESID 86 (S): -4.296 ----- 0.029 0.339 2.471 -0.758 RESID 87 (G): -3.049 ----- ----- -0.253 ----- 0.723 RESID 88 (P): ----- -0.121 0.883 0.156 -0.190 ----- RESID 89 (G): 0.021 ----- 0.728 0.720 ----- 0.282 RESID 90 (I): -0.254 0.064 1.930 -0.140 1.536 -0.241 RESID 91 (D): -1.249 -0.320 1.287 0.719 -3.136 0.828 RESID 92 (Y): 0.195 -0.110 0.659 0.809 -1.912 0.045 RESID 93 (A): 2.723 -0.441 1.323 1.651 -1.755 -0.875 RESID 94 (V): -1.125 -0.210 0.850 1.117 0.392 -0.527 DATA CS_STAT_INFO N RMS: 2.684 ppm Count: 73 Average Difference: 0.976 +/- 2.518 ppm DATA CS_STAT_INFO HA RMS: 0.308 ppm Count: 82 Average Difference: 0.028 +/- 0.309 ppm DATA CS_STAT_INFO C RMS: 1.091 ppm Count: 70 Average Difference: -0.134 +/- 1.090 ppm DATA CS_STAT_INFO CA RMS: 0.993 ppm Count: 84 Average Difference: -0.099 +/- 0.994 ppm DATA CS_STAT_INFO CB RMS: 1.329 ppm Count: 77 Average Difference: 0.122 +/- 1.332 ppm DATA CS_STAT_INFO HN RMS: 0.457 ppm Count: 74 Average Difference: -0.049 +/- 0.457 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 3.960 3.960 4.216 -0.256 RESID 2 (A): CA 51.700 51.700 51.815 -0.115 RESID 2 (A): CB 19.700 19.700 20.014 -0.314 RESID 8 (H): C 175.200 175.200 174.655 0.545 RESID 8 (H): CA 56.600 56.600 54.667 1.933 RESID 8 (H): CB 30.800 30.800 33.189 -2.389 RESID 9 (M): N 121.800 121.800 118.820 2.980 RESID 9 (M): C 176.400 176.400 177.333 -0.933 RESID 9 (M): CA 55.800 55.800 56.252 -0.452 RESID 9 (M): CB 32.800 32.800 33.955 -1.155 RESID 9 (M): H 8.470 8.470 9.232 -0.762 RESID 10 (G): N 109.800 109.800 111.063 -1.263 RESID 10 (G): C 174.100 174.100 173.882 0.218 RESID 10 (G): CA 45.300 45.300 45.038 0.262 RESID 10 (G): H 8.490 8.490 8.108 0.382 RESID 11 (T): N 113.600 113.600 117.018 -3.418 RESID 11 (T): HA 3.710 3.710 4.547 -0.837 RESID 11 (T): C 174.600 174.600 173.131 1.469 RESID 11 (T): CA 62.400 62.400 61.462 0.938 RESID 11 (T): CB 70.100 70.100 71.102 -1.002 RESID 11 (T): H 8.100 8.100 7.865 0.235 RESID 12 (L): N 123.900 123.900 120.027 3.873 RESID 12 (L): HA 4.300 4.300 4.592 -0.292 RESID 12 (L): C 177.400 177.400 175.313 2.087 RESID 12 (L): CA 55.600 55.600 56.523 -0.923 RESID 12 (L): CB 42.100 42.100 43.587 -1.487 RESID 12 (L): H 8.350 8.350 8.220 0.130 RESID 13 (E): N 121.300 121.300 121.462 -0.162 RESID 13 (E): HA 4.190 4.190 4.485 -0.295 RESID 13 (E): C 176.200 176.200 175.254 0.946 RESID 13 (E): CA 56.900 56.900 56.120 0.781 RESID 13 (E): CB 30.000 30.000 28.410 1.590 RESID 13 (E): H 8.420 8.420 8.521 -0.101 RESID 14 (A): N 124.100 124.100 127.845 -3.745 RESID 14 (A): HA 4.260 4.260 4.580 -0.320 RESID 14 (A): C 177.700 177.700 177.531 0.169 RESID 14 (A): CA 52.700 52.700 52.360 0.340 RESID 14 (A): CB 19.100 19.100 20.634 -1.534 RESID 14 (A): H 8.260 8.260 7.987 0.273 RESID 15 (Q): N 119.100 119.100 125.271 -6.171 RESID 15 (Q): HA 4.360 4.360 3.997 0.363 RESID 15 (Q): C 176.200 176.200 176.252 -0.052 RESID 15 (Q): CA 55.900 55.900 57.377 -1.477 RESID 15 (Q): CB 29.300 29.300 28.979 0.321 RESID 15 (Q): H 8.340 8.340 8.841 -0.501 RESID 16 (T): N 114.600 114.600 111.299 3.301 RESID 16 (T): HA 4.320 4.320 4.025 0.295 RESID 16 (T): C 174.300 174.300 174.527 -0.227 RESID 16 (T): CA 61.900 61.900 62.404 -0.504 RESID 16 (T): CB 69.700 69.700 68.472 1.228 RESID 16 (T): H 8.160 8.160 7.955 0.205 RESID 17 (Q): N 122.200 122.200 119.766 2.434 RESID 17 (Q): C 175.800 175.800 176.875 -1.075 RESID 17 (Q): CA 55.900 55.900 57.596 -1.696 RESID 17 (Q): CB 29.600 29.600 28.981 0.619 RESID 17 (Q): H 8.410 8.410 8.223 0.187 RESID 18 (G): N 110.100 110.100 107.914 2.186 RESID 18 (G): CA 44.600 44.600 44.570 0.030 RESID 18 (G): H 8.340 8.340 7.820 0.520 RESID 19 (P): HA 4.430 4.430 4.473 -0.043 RESID 19 (P): C 177.500 177.500 176.901 0.599 RESID 19 (P): CA 63.500 63.500 63.070 0.430 RESID 19 (P): CB 32.100 32.100 31.893 0.207 RESID 20 (G): N 109.600 109.600 110.714 -1.114 RESID 20 (G): C 174.000 174.000 174.232 -0.232 RESID 20 (G): CA 45.200 45.200 44.805 0.395 RESID 20 (G): H 8.620 8.620 8.149 0.471 RESID 21 (S): N 115.300 115.300 118.489 -3.189 RESID 21 (S): HA 4.460 4.460 4.303 0.157 RESID 21 (S): C 174.700 174.700 174.428 0.272 RESID 21 (S): CA 58.400 58.400 57.965 0.435 RESID 21 (S): CB 64.000 64.000 63.790 0.210 RESID 21 (S): H 8.240 8.240 8.288 -0.048 RESID 22 (M): N 122.000 122.000 126.550 -4.550 RESID 22 (M): HA 4.530 4.530 4.352 0.178 RESID 22 (M): C 176.000 176.000 174.970 1.030 RESID 22 (M): CA 55.700 55.700 54.797 0.903 RESID 22 (M): CB 32.600 32.600 32.831 -0.231 RESID 22 (M): H 8.570 8.570 8.569 0.001 RESID 23 (D): N 120.600 120.600 128.490 -7.890 RESID 23 (D): HA 4.630 4.630 4.752 -0.122 RESID 23 (D): C 175.700 175.700 174.975 0.725 RESID 23 (D): CA 54.800 54.800 54.077 0.723 RESID 23 (D): CB 41.000 41.000 41.867 -0.867 RESID 23 (D): H 8.330 8.330 8.460 -0.130 RESID 24 (D): N 119.800 119.800 123.227 -3.427 RESID 24 (D): HA 4.660 4.660 4.677 -0.017 RESID 24 (D): C 175.800 175.800 174.797 1.003 RESID 24 (D): CA 54.100 54.100 53.229 0.871 RESID 24 (D): CB 41.300 41.300 43.093 -1.793 RESID 24 (D): H 8.250 8.250 8.444 -0.194 RESID 25 (E): N 120.600 120.600 119.579 1.021 RESID 25 (E): HA 4.220 4.220 4.330 -0.110 RESID 25 (E): C 175.200 175.200 176.330 -1.130 RESID 25 (E): CA 56.400 56.400 56.859 -0.459 RESID 25 (E): CB 30.500 30.500 30.173 0.327 RESID 25 (E): H 8.190 8.190 8.510 -0.320 RESID 26 (L): N 121.500 121.500 124.980 -3.480 RESID 26 (L): HA 4.540 4.540 4.544 -0.004 RESID 26 (L): C 175.200 175.200 176.671 -1.471 RESID 26 (L): CA 54.000 54.000 55.030 -1.030 RESID 26 (L): CB 43.700 43.700 42.481 1.219 RESID 26 (L): H 8.270 8.270 8.349 -0.079 RESID 27 (Y): N 119.400 119.400 119.657 -0.257 RESID 27 (Y): HA 4.970 4.970 5.105 -0.135 RESID 27 (Y): C 173.100 173.100 175.001 -1.901 RESID 27 (Y): CA 56.700 56.700 56.554 0.146 RESID 27 (Y): CB 43.900 43.900 42.105 1.795 RESID 27 (Y): H 9.250 9.250 9.114 0.136 RESID 28 (F): N 114.700 114.700 119.740 -5.040 RESID 28 (F): HA 5.070 5.070 4.808 0.262 RESID 28 (F): C 178.100 178.100 174.226 3.874 RESID 28 (F): CA 57.100 57.100 57.160 -0.060 RESID 28 (F): CB 42.500 42.500 43.099 -0.599 RESID 28 (F): H 9.510 9.510 9.289 0.221 RESID 29 (V): N 121.100 121.100 120.467 0.633 RESID 29 (V): HA 4.480 4.480 4.858 -0.378 RESID 29 (V): C 175.200 175.200 175.101 0.099 RESID 29 (V): CA 64.000 64.000 61.465 2.535 RESID 29 (V): CB 31.900 31.900 32.364 -0.464 RESID 29 (V): H 9.110 9.110 8.781 0.329 RESID 30 (V): N 119.800 119.800 119.455 0.345 RESID 30 (V): HA 5.550 5.550 5.525 0.025 RESID 30 (V): C 173.800 173.800 174.030 -0.230 RESID 30 (V): CA 58.000 58.000 59.142 -1.142 RESID 30 (V): CB 36.100 36.100 36.064 0.036 RESID 30 (V): H 8.890 8.890 9.275 -0.385 RESID 31 (R): N 119.700 119.700 117.771 1.929 RESID 31 (R): HA 5.190 5.190 5.013 0.177 RESID 31 (R): CA 53.500 53.500 55.187 -1.687 RESID 31 (R): CB 34.100 34.100 33.483 0.617 RESID 31 (R): H 8.980 8.980 9.168 -0.188 RESID 32 (N): HA 4.240 4.240 4.691 -0.451 RESID 32 (N): C 176.600 176.600 174.575 2.025 RESID 32 (N): CA 49.700 49.700 52.975 -3.275 RESID 32 (N): CB 36.700 36.700 40.640 -3.940 RESID 33 (N): N 114.800 114.800 119.901 -5.101 RESID 33 (N): HA 4.290 4.290 4.322 -0.032 RESID 33 (N): C 175.600 175.600 174.946 0.654 RESID 33 (N): CA 55.500 55.500 55.364 0.137 RESID 33 (N): CB 37.800 37.800 38.086 -0.286 RESID 33 (N): H 7.760 7.760 8.980 -1.220 RESID 34 (E): N 116.900 116.900 117.151 -0.251 RESID 34 (E): HA 4.310 4.310 4.368 -0.058 RESID 34 (E): C 176.200 176.200 177.258 -1.058 RESID 34 (E): CA 55.900 55.900 56.472 -0.572 RESID 34 (E): CB 29.500 29.500 30.122 -0.622 RESID 34 (E): H 7.340 7.340 8.082 -0.742 RESID 35 (G): N 107.000 107.000 109.472 -2.472 RESID 35 (G): C 173.400 173.400 173.886 -0.486 RESID 35 (G): CA 45.400 45.400 45.648 -0.248 RESID 35 (G): H 7.720 7.720 8.364 -0.644 RESID 36 (Q): N 117.700 117.700 117.262 0.438 RESID 36 (Q): HA 4.280 4.280 3.804 0.476 RESID 36 (Q): CA 54.500 54.500 54.344 0.156 RESID 36 (Q): CB 29.500 29.500 29.951 -0.451 RESID 36 (Q): H 7.570 7.570 7.409 0.161 RESID 37 (Y): C 176.300 176.300 175.197 1.103 RESID 37 (Y): CA 57.500 57.500 57.137 0.363 RESID 37 (Y): CB 42.800 42.800 41.093 1.707 RESID 38 (S): N 114.700 114.700 116.203 -1.503 RESID 38 (S): HA 5.770 5.770 4.939 0.831 RESID 38 (S): C 173.100 173.100 172.681 0.419 RESID 38 (S): CA 57.300 57.300 57.336 -0.035 RESID 38 (S): CB 64.400 64.400 66.450 -2.050 RESID 38 (S): H 9.230 9.230 9.216 0.014 RESID 39 (V): N 114.000 114.000 115.039 -1.039 RESID 39 (V): HA 5.700 5.700 5.402 0.298 RESID 39 (V): C 175.200 175.200 175.045 0.155 RESID 39 (V): CA 59.900 59.900 60.628 -0.728 RESID 39 (V): CB 34.800 34.800 35.136 -0.336 RESID 39 (V): H 8.430 8.430 8.436 -0.006 RESID 40 (W): N 126.600 126.600 124.978 1.622 RESID 40 (W): C 174.000 174.000 174.056 -0.056 RESID 40 (W): CA 56.500 56.500 56.473 0.027 RESID 40 (W): CB 35.700 35.700 33.189 2.511 RESID 40 (W): H 9.590 9.590 9.022 0.568 RESID 41 (M): N 127.700 127.700 127.965 -0.265 RESID 41 (M): HA 3.470 3.470 3.001 0.469 RESID 41 (M): C 175.000 175.000 174.059 0.941 RESID 41 (M): CA 56.900 56.900 54.010 2.890 RESID 41 (M): CB 33.800 33.800 32.279 1.521 RESID 41 (M): H 7.860 7.860 8.252 -0.392 RESID 42 (D): N 123.400 123.400 127.137 -3.737 RESID 42 (D): HA 4.520 4.520 3.865 0.655 RESID 42 (D): C 176.800 176.800 177.000 -0.200 RESID 42 (D): CA 55.500 55.500 54.707 0.793 RESID 42 (D): CB 41.500 41.500 42.009 -0.509 RESID 42 (D): H 8.290 8.290 7.660 0.630 RESID 43 (G): N 113.300 113.300 110.035 3.265 RESID 43 (G): C 174.000 174.000 173.214 0.786 RESID 43 (G): CA 45.300 45.300 45.101 0.199 RESID 43 (G): H 8.350 8.350 8.494 -0.144 RESID 44 (R): N 119.600 119.600 117.514 2.086 RESID 44 (R): C 176.600 176.600 174.713 1.887 RESID 44 (R): CA 54.800 54.800 54.523 0.278 RESID 44 (R): CB 31.500 31.500 31.802 -0.302 RESID 44 (R): H 7.560 7.560 7.592 -0.032 RESID 45 (S): N 121.000 121.000 114.640 6.360 RESID 45 (S): HA 4.310 4.310 4.931 -0.621 RESID 45 (S): C 174.300 174.300 173.629 0.671 RESID 45 (S): CA 59.400 59.400 57.743 1.657 RESID 45 (S): CB 63.200 63.200 64.805 -1.605 RESID 45 (S): H 8.830 8.830 8.545 0.285 RESID 46 (L): N 127.900 127.900 124.378 3.522 RESID 46 (L): HA 3.850 3.850 4.346 -0.496 RESID 46 (L): CA 53.000 53.000 51.154 1.846 RESID 46 (L): CB 42.200 42.200 42.508 -0.308 RESID 46 (L): H 8.610 8.610 8.284 0.326 RESID 47 (P): HA 4.180 4.180 4.251 -0.071 RESID 47 (P): C 175.700 175.700 176.282 -0.582 RESID 47 (P): CA 61.800 61.800 63.030 -1.230 RESID 47 (P): CB 31.100 31.100 31.994 -0.894 RESID 48 (A): N 123.600 123.600 126.197 -2.597 RESID 48 (A): HA 4.100 4.100 4.147 -0.047 RESID 48 (A): C 178.800 178.800 178.449 0.351 RESID 48 (A): CA 53.500 53.500 53.894 -0.394 RESID 48 (A): CB 18.200 18.200 19.178 -0.978 RESID 48 (A): H 8.260 8.260 8.208 0.052 RESID 49 (G): N 110.200 110.200 111.470 -1.270 RESID 49 (G): C 173.800 173.800 174.243 -0.443 RESID 49 (G): CA 45.100 45.100 44.481 0.619 RESID 49 (G): H 8.720 8.720 8.487 0.233 RESID 50 (W): N 119.900 119.900 122.071 -2.171 RESID 50 (W): HA 4.670 4.670 4.636 0.034 RESID 50 (W): C 174.900 174.900 175.906 -1.006 RESID 50 (W): CA 56.200 56.200 57.829 -1.629 RESID 50 (W): CB 30.400 30.400 30.374 0.026 RESID 50 (W): H 7.640 7.640 7.985 -0.345 RESID 51 (E): N 118.200 118.200 118.798 -0.598 RESID 51 (E): C 175.400 175.400 175.173 0.227 RESID 51 (E): CA 54.300 54.300 54.618 -0.318 RESID 51 (E): CB 33.600 33.600 32.850 0.750 RESID 51 (E): H 8.650 8.650 9.116 -0.466 RESID 52 (T): N 112.200 112.200 113.044 -0.844 RESID 52 (T): C 174.800 174.800 174.637 0.163 RESID 52 (T): CA 62.000 62.000 60.445 1.555 RESID 52 (T): CB 70.000 70.000 70.524 -0.524 RESID 52 (T): H 8.450 8.450 8.260 0.190 RESID 53 (V): N 122.300 122.300 114.303 7.997 RESID 53 (V): HA 4.270 4.270 4.376 -0.106 RESID 53 (V): C 176.200 176.200 174.935 1.265 RESID 53 (V): CA 61.300 61.300 61.281 0.019 RESID 53 (V): CB 33.000 33.000 34.791 -1.792 RESID 53 (V): H 8.800 8.800 8.867 -0.067 RESID 54 (G): N 115.400 115.400 109.874 5.526 RESID 54 (G): C 173.100 173.100 172.827 0.273 RESID 54 (G): CA 44.900 44.900 45.308 -0.408 RESID 54 (G): H 8.830 8.830 8.581 0.249 RESID 55 (E): N 119.000 119.000 121.873 -2.873 RESID 55 (E): HA 4.720 4.720 4.824 -0.104 RESID 55 (E): CB 29.600 29.600 32.060 -2.460 RESID 55 (E): H 8.390 8.390 8.671 -0.281 RESID 56 (P): HA 4.420 4.420 4.430 -0.010 RESID 56 (P): C 176.200 176.200 175.481 0.719 RESID 56 (P): CA 62.900 62.900 62.346 0.554 RESID 56 (P): CB 31.500 31.500 30.943 0.557 RESID 57 (A): N 124.300 124.300 127.286 -2.986 RESID 57 (A): HA 4.630 4.630 4.578 0.052 RESID 57 (A): CA 51.300 51.300 50.511 0.789 RESID 57 (A): CB 22.200 22.200 22.394 -0.194 RESID 57 (A): H 9.580 9.580 8.767 0.813 RESID 58 (T): N 108.700 108.700 113.600 -4.900 RESID 58 (T): C 175.700 175.700 176.396 -0.696 RESID 58 (T): CA 62.200 62.200 61.909 0.291 RESID 58 (T): CB 70.600 70.600 70.133 0.467 RESID 58 (T): H 8.070 8.070 8.358 -0.288 RESID 59 (K): N 123.400 123.400 125.720 -2.320 RESID 59 (K): HA 3.170 3.170 3.460 -0.290 RESID 59 (K): C 178.100 178.100 178.439 -0.339 RESID 59 (K): CA 61.300 61.300 59.962 1.338 RESID 59 (K): CB 31.700 31.700 32.041 -0.341 RESID 59 (K): H 9.420 9.420 8.879 0.541 RESID 60 (Q): N 114.800 114.800 117.457 -2.657 RESID 60 (Q): HA 3.870 3.870 3.926 -0.056 RESID 60 (Q): C 178.600 178.600 178.737 -0.137 RESID 60 (Q): CA 59.200 59.200 58.991 0.209 RESID 60 (Q): CB 28.100 28.100 28.433 -0.333 RESID 60 (Q): H 8.610 8.610 8.406 0.204 RESID 61 (Q): HA 4.030 4.030 4.055 -0.025 RESID 61 (Q): C 179.700 179.700 178.617 1.083 RESID 61 (Q): CA 58.900 58.900 58.798 0.102 RESID 61 (Q): CB 28.700 28.700 28.691 0.009 RESID 61 (Q): H 7.690 7.690 7.859 -0.170 RESID 62 (C): N 118.800 118.800 118.833 -0.033 RESID 62 (C): HA 3.890 3.890 4.128 -0.238 RESID 62 (C): C 176.400 176.400 176.754 -0.354 RESID 62 (C): CA 64.800 64.800 64.902 -0.102 RESID 62 (C): CB 27.200 27.200 27.748 -0.548 RESID 62 (C): H 8.460 8.460 8.242 0.218 RESID 63 (L): N 119.200 119.200 118.903 0.297 RESID 63 (L): HA 3.890 3.890 4.097 -0.207 RESID 63 (L): CA 58.100 58.100 58.162 -0.062 RESID 63 (L): CB 40.900 40.900 40.285 0.615 RESID 63 (L): H 8.350 8.350 8.184 0.166 RESID 64 (Q): N 119.000 119.000 119.592 -0.592 RESID 64 (Q): HA 4.030 4.030 3.910 0.120 RESID 64 (Q): C 178.400 178.400 178.299 0.101 RESID 64 (Q): CA 58.600 58.600 59.105 -0.505 RESID 64 (Q): CB 28.300 28.300 28.563 -0.263 RESID 64 (Q): H 7.910 7.910 8.179 -0.269 RESID 65 (R): N 120.000 120.000 119.803 0.197 RESID 65 (R): HA 4.000 4.000 4.022 -0.022 RESID 65 (R): CA 59.300 59.300 59.416 -0.116 RESID 65 (R): CB 29.900 29.900 30.262 -0.362 RESID 65 (R): H 7.940 7.940 7.762 0.178 RESID 66 (I): HA 3.370 3.370 3.609 -0.239 RESID 66 (I): C 176.700 176.700 177.247 -0.547 RESID 66 (I): CA 65.500 65.500 64.723 0.777 RESID 66 (I): CB 37.900 37.900 37.378 0.522 RESID 67 (E): N 118.400 118.400 118.958 -0.558 RESID 67 (E): HA 3.950 3.950 4.150 -0.200 RESID 67 (E): C 178.600 178.600 177.896 0.704 RESID 67 (E): CA 59.300 59.300 58.739 0.561 RESID 67 (E): CB 29.300 29.300 29.174 0.126 RESID 67 (E): H 7.600 7.600 7.848 -0.248 RESID 68 (Q): N 116.400 116.400 115.266 1.134 RESID 68 (Q): HA 4.120 4.120 4.285 -0.165 RESID 68 (Q): C 177.400 177.400 176.404 0.996 RESID 68 (Q): CA 57.600 57.600 55.505 2.095 RESID 68 (Q): CB 28.600 28.600 28.584 0.016 RESID 68 (Q): H 7.620 7.620 7.706 -0.086 RESID 69 (L): N 120.000 120.000 118.056 1.944 RESID 69 (L): HA 4.090 4.090 4.383 -0.293 RESID 69 (L): C 176.600 176.600 177.695 -1.095 RESID 69 (L): CA 56.800 56.800 56.137 0.663 RESID 69 (L): CB 41.900 41.900 42.334 -0.434 RESID 69 (L): H 7.900 7.900 7.523 0.377 RESID 70 (W): N 119.200 119.200 120.597 -1.397 RESID 70 (W): C 177.100 177.100 176.892 0.208 RESID 70 (W): CA 58.000 58.000 60.742 -2.743 RESID 70 (W): CB 29.300 29.300 31.930 -2.630 RESID 70 (W): H 8.120 8.120 8.085 0.035 RESID 71 (T): N 114.500 114.500 112.088 2.412 RESID 71 (T): HA 4.160 4.160 4.239 -0.079 RESID 71 (T): C 174.700 174.700 174.862 -0.162 RESID 71 (T): CA 63.700 63.700 64.915 -1.215 RESID 71 (T): CB 69.500 69.500 68.985 0.515 RESID 71 (T): H 7.960 7.960 7.592 0.368 RESID 72 (D): N 120.700 120.700 120.815 -0.115 RESID 72 (D): HA 4.560 4.560 4.261 0.299 RESID 72 (D): CA 55.000 55.000 55.894 -0.894 RESID 72 (D): CB 40.800 40.800 39.983 0.817 RESID 72 (D): H 8.140 8.140 8.205 -0.065 RESID 74 (V): N 121.700 121.700 127.412 -5.712 RESID 74 (V): HA 4.340 4.340 4.433 -0.093 RESID 74 (V): CA 60.100 60.100 59.397 0.703 RESID 74 (V): CB 32.500 32.500 34.003 -1.503 RESID 74 (V): H 7.950 7.950 8.135 -0.185 RESID 75 (P): HA 4.380 4.380 4.768 -0.388 RESID 75 (P): CA 63.300 63.300 62.241 1.059 RESID 75 (P): CB 32.200 32.200 32.655 -0.455 RESID 76 (A): N 124.200 124.200 121.916 2.284 RESID 76 (A): HA 4.140 4.140 4.022 0.118 RESID 76 (A): C 178.400 178.400 179.020 -0.620 RESID 76 (A): CA 53.800 53.800 54.664 -0.864 RESID 76 (A): CB 18.700 18.700 18.059 0.641 RESID 76 (A): H 8.600 8.600 8.967 -0.367 RESID 77 (S): N 112.900 112.900 112.601 0.299 RESID 77 (S): HA 4.340 4.340 4.242 0.098 RESID 77 (S): C 175.200 175.200 176.277 -1.077 RESID 77 (S): CA 59.200 59.200 60.128 -0.928 RESID 77 (S): CB 63.200 63.200 62.406 0.794 RESID 77 (S): H 8.310 8.310 7.858 0.452 RESID 78 (V): N 121.700 121.700 122.717 -1.017 RESID 78 (V): HA 4.020 4.020 3.794 0.226 RESID 78 (V): C 176.600 176.600 176.949 -0.349 RESID 78 (V): CA 63.400 63.400 65.245 -1.845 RESID 78 (V): CB 32.300 32.300 32.044 0.256 RESID 78 (V): H 7.810 7.810 8.219 -0.409 RESID 79 (R): N 121.900 121.900 117.251 4.649 RESID 79 (R): HA 4.160 4.160 4.530 -0.370 RESID 79 (R): CA 57.300 57.300 58.379 -1.079 RESID 79 (R): CB 30.500 30.500 29.958 0.542 RESID 79 (R): H 8.100 8.100 7.762 0.338 RESID 80 (E): N 119.600 119.600 117.146 2.454 RESID 80 (E): CB 30.000 30.000 29.556 0.444 RESID 80 (E): H 8.260 8.260 7.724 0.536 RESID 81 (H): HA 4.550 4.550 4.713 -0.163 RESID 81 (H): C 175.600 175.600 175.063 0.537 RESID 81 (H): CA 56.200 56.200 57.257 -1.057 RESID 81 (H): CB 30.400 30.400 32.228 -1.828 RESID 82 (L): N 121.500 121.500 121.019 0.481 RESID 82 (L): HA 4.260 4.260 4.594 -0.334 RESID 82 (L): C 177.200 177.200 175.378 1.822 RESID 82 (L): CA 55.600 55.600 52.697 2.902 RESID 82 (L): CB 42.100 42.100 41.603 0.496 RESID 82 (L): H 8.120 8.120 8.233 -0.113 RESID 83 (N): N 118.300 118.300 122.904 -4.604 RESID 83 (N): HA 4.640 4.640 4.837 -0.197 RESID 83 (N): CA 53.500 53.500 52.817 0.683 RESID 83 (N): CB 38.600 38.600 40.509 -1.909 RESID 83 (N): H 8.400 8.400 8.490 -0.090 RESID 85 (H): C 174.900 174.900 174.626 0.274 RESID 85 (H): CA 56.300 56.300 55.295 1.005 RESID 85 (H): CB 30.600 30.600 31.029 -0.429 RESID 86 (S): N 116.700 116.700 117.700 -1.000 RESID 86 (S): C 174.100 174.100 174.121 -0.021 RESID 86 (S): CA 58.400 58.400 59.506 -1.106 RESID 86 (S): CB 64.300 64.300 63.186 1.114 RESID 86 (S): H 8.220 8.220 7.851 0.369 RESID 87 (G): N 110.400 110.400 113.376 -2.976 RESID 87 (G): CA 44.500 44.500 44.093 0.407 RESID 87 (G): H 8.310 8.310 8.036 0.274 RESID 88 (P): HA 4.370 4.370 4.477 -0.107 RESID 88 (P): C 177.400 177.400 177.497 -0.097 RESID 88 (P): CA 63.200 63.200 62.783 0.417 RESID 88 (P): CB 32.000 32.000 32.010 -0.010 RESID 89 (G): N 109.300 109.300 110.370 -1.070 RESID 89 (G): C 173.800 173.800 173.906 -0.106 RESID 89 (G): CA 45.200 45.200 44.461 0.739 RESID 89 (G): H 8.500 8.500 8.189 0.311 RESID 90 (I): N 119.600 119.600 118.811 0.789 RESID 90 (I): HA 4.080 4.080 4.379 -0.299 RESID 90 (I): C 175.400 175.400 174.515 0.885 RESID 90 (I): CA 61.000 61.000 60.255 0.745 RESID 90 (I): CB 38.900 38.900 37.006 1.894 RESID 90 (I): H 7.910 7.910 8.001 -0.091 RESID 91 (D): N 123.400 123.400 126.939 -3.539 RESID 91 (D): HA 4.570 4.570 4.767 -0.197 RESID 91 (D): C 175.700 175.700 174.305 1.395 RESID 91 (D): CA 53.900 53.900 51.991 1.909 RESID 91 (D): CB 41.100 41.100 44.293 -3.193 RESID 91 (D): H 8.350 8.350 8.195 0.155 RESID 92 (Y): N 120.800 120.800 119.045 1.755 RESID 92 (Y): HA 4.460 4.460 4.292 0.168 RESID 92 (Y): C 175.200 175.200 175.356 -0.156 RESID 92 (Y): CA 58.000 58.000 59.863 -1.863 RESID 92 (Y): CB 38.600 38.600 38.344 0.256 RESID 92 (Y): H 8.050 8.050 8.374 -0.324 RESID 93 (A): N 124.700 124.700 125.252 -0.552 RESID 93 (A): HA 4.300 4.300 4.718 -0.418 RESID 93 (A): C 177.100 177.100 175.758 1.342 RESID 93 (A): CA 52.400 52.400 49.980 2.420 RESID 93 (A): CB 19.300 19.300 21.013 -1.713 RESID 93 (A): H 8.170 8.170 8.310 -0.140 RESID 94 (V): N 119.400 119.400 121.098 -1.698 RESID 94 (V): HA 4.050 4.050 3.941 0.109 RESID 94 (V): C 175.100 175.100 176.557 -1.457 RESID 94 (V): CA 62.400 62.400 62.764 -0.364 RESID 94 (V): CB 32.300 32.300 30.992 1.308 RESID 94 (V): H 8.000 8.000 8.351 -0.351 N HA C CA CB H RESID 8 (H): ----- ----- 0.545 1.933 -2.389 ----- RESID 9 (M): 2.980 ----- -0.933 -0.452 -1.155 -0.762 RESID 10 (G): -1.263 ----- 0.218 0.262 ----- 0.382 RESID 11 (T): -3.418 -0.837 1.469 0.938 -1.002 0.235 RESID 12 (L): 3.873 -0.292 2.087 -0.923 -1.487 0.130 RESID 13 (E): -0.162 -0.295 0.946 0.781 1.590 -0.101 RESID 14 (A): -3.745 -0.320 0.169 0.340 -1.534 0.273 RESID 15 (Q): -6.171 0.363 -0.052 -1.477 0.321 -0.501 RESID 16 (T): 3.301 0.295 -0.227 -0.504 1.228 0.205 RESID 17 (Q): 2.434 ----- -1.075 -1.696 0.619 0.187 RESID 18 (G): 2.186 ----- ----- 0.030 ----- 0.520 RESID 19 (P): ----- -0.043 0.599 0.430 0.207 ----- RESID 20 (G): -1.114 ----- -0.232 0.395 ----- 0.471 RESID 21 (S): -3.189 0.157 0.272 0.435 0.210 -0.048 RESID 22 (M): -4.550 0.178 1.030 0.903 -0.231 0.001 RESID 23 (D): -7.890 -0.122 0.725 0.723 -0.867 -0.130 RESID 24 (D): -3.427 -0.017 1.003 0.871 -1.793 -0.194 RESID 25 (E): 1.021 -0.110 -1.130 -0.459 0.327 -0.320 RESID 26 (L): -3.480 -0.004 -1.471 -1.030 1.219 -0.079 RESID 27 (Y): -0.257 -0.135 -1.901 0.146 1.795 0.136 RESID 28 (F): -5.040 0.262 3.874 -0.060 -0.599 0.221 RESID 29 (V): 0.633 -0.378 0.099 2.535 -0.464 0.329 RESID 30 (V): 0.345 0.025 -0.230 -1.142 0.036 -0.385 RESID 31 (R): 1.929 0.177 ----- -1.687 0.617 -0.188 RESID 32 (N): ----- -0.451 2.025 -3.275 -3.940 ----- RESID 33 (N): -5.101 -0.032 0.654 0.137 -0.286 -1.220 RESID 34 (E): -0.251 -0.058 -1.058 -0.572 -0.622 -0.742 RESID 35 (G): -2.472 ----- -0.486 -0.248 ----- -0.644 RESID 36 (Q): 0.438 0.476 ----- 0.156 -0.451 0.161 RESID 37 (Y): ----- ----- 1.103 0.363 1.707 ----- RESID 38 (S): -1.503 0.831 0.419 -0.035 -2.050 0.014 RESID 39 (V): -1.039 0.298 0.155 -0.728 -0.336 -0.006 RESID 40 (W): 1.622 ----- -0.056 0.027 2.511 0.568 RESID 41 (M): -0.265 0.469 0.941 2.890 1.521 -0.392 RESID 42 (D): -3.737 0.655 -0.200 0.793 -0.509 0.630 RESID 43 (G): 3.265 ----- 0.786 0.199 ----- -0.144 RESID 44 (R): 2.086 ----- 1.887 0.278 -0.302 -0.032 RESID 45 (S): 6.360 -0.621 0.671 1.657 -1.605 0.285 RESID 46 (L): 3.522 -0.496 ----- 1.846 -0.308 0.326 RESID 47 (P): ----- -0.071 -0.582 -1.230 -0.894 ----- RESID 48 (A): -2.597 -0.047 0.351 -0.394 -0.978 0.052 RESID 49 (G): -1.270 ----- -0.443 0.619 ----- 0.233 RESID 50 (W): -2.171 0.034 -1.006 -1.629 0.026 -0.345 RESID 51 (E): -0.598 ----- 0.227 -0.318 0.750 -0.466 RESID 52 (T): -0.844 ----- 0.163 1.555 -0.524 0.190 RESID 53 (V): 7.997 -0.106 1.265 0.019 -1.792 -0.067 RESID 54 (G): 5.526 ----- 0.273 -0.408 ----- 0.249 RESID 55 (E): -2.873 -0.104 ----- ----- -2.460 -0.281 RESID 56 (P): ----- -0.010 0.719 0.554 0.557 ----- RESID 57 (A): -2.986 0.052 ----- 0.789 -0.194 0.813 RESID 58 (T): -4.900 ----- -0.696 0.291 0.467 -0.288 RESID 59 (K): -2.320 -0.290 -0.339 1.338 -0.341 0.541 RESID 60 (Q): -2.657 -0.056 -0.137 0.209 -0.333 0.204 RESID 61 (Q): ----- -0.025 1.083 0.102 0.009 -0.170 RESID 62 (C): -0.033 -0.238 -0.354 -0.102 -0.548 0.218 RESID 63 (L): 0.297 -0.207 ----- -0.062 0.615 0.166 RESID 64 (Q): -0.592 0.120 0.101 -0.505 -0.263 -0.269 RESID 65 (R): 0.197 -0.022 ----- -0.116 -0.362 0.178 RESID 66 (I): ----- -0.239 -0.547 0.777 0.522 ----- RESID 67 (E): -0.558 -0.200 0.704 0.561 0.126 -0.248 RESID 68 (Q): 1.134 -0.165 0.996 2.095 0.016 -0.086 RESID 69 (L): 1.944 -0.293 -1.095 0.663 -0.434 0.377 RESID 70 (W): -1.397 ----- 0.208 -2.743 -2.630 0.035 RESID 71 (T): 2.412 -0.079 -0.162 -1.215 0.515 0.368 RESID 72 (D): -0.115 0.299 ----- -0.894 0.817 -0.065 RESID 74 (V): -5.712 -0.093 ----- 0.703 -1.503 -0.185 RESID 75 (P): ----- -0.388 ----- 1.059 -0.455 ----- RESID 76 (A): 2.284 0.118 -0.620 -0.864 0.641 -0.367 RESID 77 (S): 0.299 0.098 -1.077 -0.928 0.794 0.452 RESID 78 (V): -1.017 0.226 -0.349 -1.845 0.256 -0.409 RESID 79 (R): 4.649 -0.370 ----- -1.079 0.542 0.338 RESID 80 (E): 2.454 ----- ----- ----- 0.444 0.536 RESID 81 (H): ----- -0.163 0.537 -1.057 -1.828 ----- RESID 82 (L): 0.481 -0.334 1.822 2.902 0.496 -0.113 RESID 83 (N): -4.604 -0.197 ----- 0.683 -1.909 -0.090 RESID 85 (H): ----- ----- 0.274 1.005 -0.429 ----- RESID 86 (S): -1.000 ----- -0.021 -1.106 1.114 0.369 RESID 87 (G): -2.976 ----- ----- 0.407 ----- 0.274 RESID 88 (P): ----- -0.107 -0.097 0.417 -0.010 ----- RESID 89 (G): -1.070 ----- -0.106 0.739 ----- 0.311 RESID 90 (I): 0.789 -0.299 0.885 0.745 1.894 -0.091 RESID 91 (D): -3.539 -0.197 1.395 1.909 -3.193 0.155 RESID 92 (Y): 1.755 0.168 -0.156 -1.863 0.256 -0.324 RESID 93 (A): -0.552 -0.418 1.342 2.420 -1.713 -0.140 RESID 94 (V): -1.698 0.109 -1.457 -0.364 1.308 -0.351 DATA CS_STAT_INFO N RMS: 3.040 ppm Count: 73 Average Difference: 0.520 +/- 3.016 ppm DATA CS_STAT_INFO HA RMS: 0.296 ppm Count: 82 Average Difference: 0.012 +/- 0.298 ppm DATA CS_STAT_INFO C RMS: 0.992 ppm Count: 70 Average Difference: -0.225 +/- 0.973 ppm DATA CS_STAT_INFO CA RMS: 1.165 ppm Count: 84 Average Difference: -0.101 +/- 1.168 ppm DATA CS_STAT_INFO CB RMS: 1.223 ppm Count: 77 Average Difference: 0.246 +/- 1.206 ppm DATA CS_STAT_INFO HN RMS: 0.359 ppm Count: 74 Average Difference: -0.012 +/- 0.362 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 3.960 3.960 4.288 -0.328 RESID 2 (A): CA 51.700 51.700 52.391 -0.691 RESID 2 (A): CB 19.700 19.700 19.428 0.272 RESID 8 (H): C 175.200 175.200 173.779 1.421 RESID 8 (H): CA 56.600 56.600 54.790 1.810 RESID 8 (H): CB 30.800 30.800 29.061 1.739 RESID 9 (M): N 121.800 121.800 127.074 -5.274 RESID 9 (M): C 176.400 176.400 177.062 -0.662 RESID 9 (M): CA 55.800 55.800 55.232 0.568 RESID 9 (M): CB 32.800 32.800 34.097 -1.297 RESID 9 (M): H 8.470 8.470 8.211 0.259 RESID 10 (G): N 109.800 109.800 107.326 2.474 RESID 10 (G): C 174.100 174.100 176.432 -2.332 RESID 10 (G): CA 45.300 45.300 46.725 -1.425 RESID 10 (G): H 8.490 8.490 8.449 0.041 RESID 11 (T): N 113.600 113.600 119.460 -5.860 RESID 11 (T): HA 3.710 3.710 4.093 -0.383 RESID 11 (T): C 174.600 174.600 174.866 -0.266 RESID 11 (T): CA 62.400 62.400 65.135 -2.736 RESID 11 (T): CB 70.100 70.100 69.193 0.907 RESID 11 (T): H 8.100 8.100 8.048 0.052 RESID 12 (L): N 123.900 123.900 117.340 6.560 RESID 12 (L): HA 4.300 4.300 4.497 -0.197 RESID 12 (L): C 177.400 177.400 174.521 2.879 RESID 12 (L): CA 55.600 55.600 54.129 1.471 RESID 12 (L): CB 42.100 42.100 44.301 -2.201 RESID 12 (L): H 8.350 8.350 7.814 0.536 RESID 13 (E): N 121.300 121.300 120.336 0.964 RESID 13 (E): HA 4.190 4.190 4.277 -0.087 RESID 13 (E): C 176.200 176.200 175.980 0.220 RESID 13 (E): CA 56.900 56.900 57.300 -0.400 RESID 13 (E): CB 30.000 30.000 30.338 -0.338 RESID 13 (E): H 8.420 8.420 8.319 0.101 RESID 14 (A): N 124.100 124.100 128.641 -4.541 RESID 14 (A): HA 4.260 4.260 4.576 -0.316 RESID 14 (A): C 177.700 177.700 176.635 1.065 RESID 14 (A): CA 52.700 52.700 52.185 0.515 RESID 14 (A): CB 19.100 19.100 19.958 -0.858 RESID 14 (A): H 8.260 8.260 8.563 -0.303 RESID 15 (Q): N 119.100 119.100 119.552 -0.452 RESID 15 (Q): HA 4.360 4.360 4.561 -0.201 RESID 15 (Q): C 176.200 176.200 174.554 1.646 RESID 15 (Q): CA 55.900 55.900 55.501 0.399 RESID 15 (Q): CB 29.300 29.300 29.560 -0.260 RESID 15 (Q): H 8.340 8.340 7.871 0.469 RESID 16 (T): N 114.600 114.600 117.497 -2.897 RESID 16 (T): HA 4.320 4.320 4.431 -0.111 RESID 16 (T): C 174.300 174.300 174.322 -0.022 RESID 16 (T): CA 61.900 61.900 61.216 0.684 RESID 16 (T): CB 69.700 69.700 69.223 0.477 RESID 16 (T): H 8.160 8.160 8.771 -0.611 RESID 17 (Q): N 122.200 122.200 121.659 0.541 RESID 17 (Q): C 175.800 175.800 175.198 0.602 RESID 17 (Q): CA 55.900 55.900 55.416 0.484 RESID 17 (Q): CB 29.600 29.600 28.865 0.735 RESID 17 (Q): H 8.410 8.410 8.121 0.289 RESID 18 (G): N 110.100 110.100 112.546 -2.446 RESID 18 (G): CA 44.600 44.600 44.276 0.324 RESID 18 (G): H 8.340 8.340 8.227 0.113 RESID 19 (P): HA 4.430 4.430 4.519 -0.089 RESID 19 (P): C 177.500 177.500 177.260 0.240 RESID 19 (P): CA 63.500 63.500 62.602 0.898 RESID 19 (P): CB 32.100 32.100 33.451 -1.351 RESID 20 (G): N 109.600 109.600 108.910 0.690 RESID 20 (G): C 174.000 174.000 174.009 -0.009 RESID 20 (G): CA 45.200 45.200 44.382 0.818 RESID 20 (G): H 8.620 8.620 8.366 0.254 RESID 21 (S): N 115.300 115.300 118.793 -3.493 RESID 21 (S): HA 4.460 4.460 4.465 -0.005 RESID 21 (S): C 174.700 174.700 175.768 -1.068 RESID 21 (S): CA 58.400 58.400 57.922 0.478 RESID 21 (S): CB 64.000 64.000 64.044 -0.044 RESID 21 (S): H 8.240 8.240 8.605 -0.365 RESID 22 (M): N 122.000 122.000 119.407 2.593 RESID 22 (M): HA 4.530 4.530 4.711 -0.181 RESID 22 (M): C 176.000 176.000 175.608 0.392 RESID 22 (M): CA 55.700 55.700 56.353 -0.653 RESID 22 (M): CB 32.600 32.600 32.748 -0.148 RESID 22 (M): H 8.570 8.570 8.448 0.122 RESID 23 (D): N 120.600 120.600 119.773 0.827 RESID 23 (D): HA 4.630 4.630 4.771 -0.141 RESID 23 (D): C 175.700 175.700 175.576 0.124 RESID 23 (D): CA 54.800 54.800 54.905 -0.105 RESID 23 (D): CB 41.000 41.000 42.989 -1.989 RESID 23 (D): H 8.330 8.330 7.699 0.631 RESID 24 (D): N 119.800 119.800 123.088 -3.288 RESID 24 (D): HA 4.660 4.660 4.601 0.059 RESID 24 (D): C 175.800 175.800 175.657 0.143 RESID 24 (D): CA 54.100 54.100 54.657 -0.557 RESID 24 (D): CB 41.300 41.300 41.973 -0.673 RESID 24 (D): H 8.250 8.250 8.172 0.078 RESID 25 (E): N 120.600 120.600 123.968 -3.368 RESID 25 (E): HA 4.220 4.220 4.335 -0.115 RESID 25 (E): C 175.200 175.200 176.474 -1.274 RESID 25 (E): CA 56.400 56.400 56.785 -0.384 RESID 25 (E): CB 30.500 30.500 30.453 0.047 RESID 25 (E): H 8.190 8.190 8.693 -0.503 RESID 26 (L): N 121.500 121.500 120.330 1.170 RESID 26 (L): HA 4.540 4.540 4.310 0.230 RESID 26 (L): C 175.200 175.200 176.393 -1.193 RESID 26 (L): CA 54.000 54.000 55.673 -1.673 RESID 26 (L): CB 43.700 43.700 42.332 1.368 RESID 26 (L): H 8.270 8.270 8.413 -0.143 RESID 27 (Y): N 119.400 119.400 120.183 -0.783 RESID 27 (Y): HA 4.970 4.970 5.256 -0.286 RESID 27 (Y): C 173.100 173.100 175.332 -2.232 RESID 27 (Y): CA 56.700 56.700 56.386 0.314 RESID 27 (Y): CB 43.900 43.900 41.945 1.955 RESID 27 (Y): H 9.250 9.250 8.953 0.297 RESID 28 (F): N 114.700 114.700 120.034 -5.334 RESID 28 (F): HA 5.070 5.070 4.787 0.283 RESID 28 (F): C 178.100 178.100 174.946 3.154 RESID 28 (F): CA 57.100 57.100 57.452 -0.352 RESID 28 (F): CB 42.500 42.500 42.976 -0.476 RESID 28 (F): H 9.510 9.510 9.327 0.183 RESID 29 (V): N 121.100 121.100 122.157 -1.057 RESID 29 (V): HA 4.480 4.480 4.662 -0.182 RESID 29 (V): C 175.200 175.200 175.442 -0.242 RESID 29 (V): CA 64.000 64.000 62.787 1.213 RESID 29 (V): CB 31.900 31.900 31.570 0.330 RESID 29 (V): H 9.110 9.110 8.716 0.394 RESID 30 (V): N 119.800 119.800 121.667 -1.867 RESID 30 (V): HA 5.550 5.550 5.625 -0.075 RESID 30 (V): C 173.800 173.800 174.397 -0.597 RESID 30 (V): CA 58.000 58.000 58.860 -0.860 RESID 30 (V): CB 36.100 36.100 36.104 -0.004 RESID 30 (V): H 8.890 8.890 9.087 -0.197 RESID 31 (R): N 119.700 119.700 117.378 2.322 RESID 31 (R): HA 5.190 5.190 4.741 0.449 RESID 31 (R): CA 53.500 53.500 55.040 -1.540 RESID 31 (R): CB 34.100 34.100 33.077 1.023 RESID 31 (R): H 8.980 8.980 9.046 -0.066 RESID 32 (N): HA 4.240 4.240 4.577 -0.337 RESID 32 (N): C 176.600 176.600 174.307 2.293 RESID 32 (N): CA 49.700 49.700 52.970 -3.270 RESID 32 (N): CB 36.700 36.700 40.290 -3.590 RESID 33 (N): N 114.800 114.800 118.748 -3.948 RESID 33 (N): HA 4.290 4.290 4.322 -0.032 RESID 33 (N): C 175.600 175.600 175.187 0.413 RESID 33 (N): CA 55.500 55.500 55.081 0.419 RESID 33 (N): CB 37.800 37.800 37.768 0.032 RESID 33 (N): H 7.760 7.760 8.809 -1.049 RESID 34 (E): N 116.900 116.900 116.248 0.652 RESID 34 (E): HA 4.310 4.310 4.370 -0.060 RESID 34 (E): C 176.200 176.200 177.235 -1.035 RESID 34 (E): CA 55.900 55.900 56.162 -0.262 RESID 34 (E): CB 29.500 29.500 29.874 -0.374 RESID 34 (E): H 7.340 7.340 8.057 -0.717 RESID 35 (G): N 107.000 107.000 109.843 -2.843 RESID 35 (G): C 173.400 173.400 173.468 -0.068 RESID 35 (G): CA 45.400 45.400 45.656 -0.256 RESID 35 (G): H 7.720 7.720 8.385 -0.665 RESID 36 (Q): N 117.700 117.700 116.559 1.141 RESID 36 (Q): HA 4.280 4.280 3.953 0.327 RESID 36 (Q): CA 54.500 54.500 53.676 0.824 RESID 36 (Q): CB 29.500 29.500 31.135 -1.635 RESID 36 (Q): H 7.570 7.570 7.276 0.294 RESID 37 (Y): C 176.300 176.300 175.146 1.154 RESID 37 (Y): CA 57.500 57.500 57.803 -0.303 RESID 37 (Y): CB 42.800 42.800 41.348 1.452 RESID 38 (S): N 114.700 114.700 115.100 -0.400 RESID 38 (S): HA 5.770 5.770 4.940 0.830 RESID 38 (S): C 173.100 173.100 172.769 0.331 RESID 38 (S): CA 57.300 57.300 57.720 -0.420 RESID 38 (S): CB 64.400 64.400 66.502 -2.102 RESID 38 (S): H 9.230 9.230 8.920 0.310 RESID 39 (V): N 114.000 114.000 116.045 -2.045 RESID 39 (V): HA 5.700 5.700 5.311 0.389 RESID 39 (V): C 175.200 175.200 174.522 0.678 RESID 39 (V): CA 59.900 59.900 60.750 -0.850 RESID 39 (V): CB 34.800 34.800 36.119 -1.319 RESID 39 (V): H 8.430 8.430 8.600 -0.170 RESID 40 (W): N 126.600 126.600 127.331 -0.731 RESID 40 (W): C 174.000 174.000 173.624 0.376 RESID 40 (W): CA 56.500 56.500 56.528 -0.028 RESID 40 (W): CB 35.700 35.700 33.633 2.067 RESID 40 (W): H 9.590 9.590 9.352 0.238 RESID 41 (M): N 127.700 127.700 125.126 2.574 RESID 41 (M): HA 3.470 3.470 3.416 0.054 RESID 41 (M): C 175.000 175.000 174.668 0.332 RESID 41 (M): CA 56.900 56.900 55.522 1.378 RESID 41 (M): CB 33.800 33.800 32.572 1.228 RESID 41 (M): H 7.860 7.860 7.666 0.194 RESID 42 (D): N 123.400 123.400 126.941 -3.541 RESID 42 (D): HA 4.520 4.520 4.682 -0.162 RESID 42 (D): C 176.800 176.800 177.361 -0.561 RESID 42 (D): CA 55.500 55.500 55.763 -0.263 RESID 42 (D): CB 41.500 41.500 42.328 -0.828 RESID 42 (D): H 8.290 8.290 8.306 -0.016 RESID 43 (G): N 113.300 113.300 111.372 1.928 RESID 43 (G): C 174.000 174.000 173.790 0.210 RESID 43 (G): CA 45.300 45.300 45.457 -0.157 RESID 43 (G): H 8.350 8.350 8.628 -0.278 RESID 44 (R): N 119.600 119.600 122.880 -3.280 RESID 44 (R): C 176.600 176.600 176.185 0.415 RESID 44 (R): CA 54.800 54.800 54.927 -0.127 RESID 44 (R): CB 31.500 31.500 31.246 0.254 RESID 44 (R): H 7.560 7.560 7.649 -0.089 RESID 45 (S): N 121.000 121.000 118.644 2.356 RESID 45 (S): HA 4.310 4.310 4.533 -0.223 RESID 45 (S): C 174.300 174.300 174.531 -0.231 RESID 45 (S): CA 59.400 59.400 58.417 0.983 RESID 45 (S): CB 63.200 63.200 63.749 -0.549 RESID 45 (S): H 8.830 8.830 8.572 0.258 RESID 46 (L): N 127.900 127.900 124.120 3.780 RESID 46 (L): HA 3.850 3.850 4.233 -0.383 RESID 46 (L): CA 53.000 53.000 51.747 1.253 RESID 46 (L): CB 42.200 42.200 42.446 -0.246 RESID 46 (L): H 8.610 8.610 8.156 0.454 RESID 47 (P): HA 4.180 4.180 4.266 -0.086 RESID 47 (P): C 175.700 175.700 176.008 -0.308 RESID 47 (P): CA 61.800 61.800 62.546 -0.746 RESID 47 (P): CB 31.100 31.100 31.946 -0.846 RESID 48 (A): N 123.600 123.600 124.409 -0.809 RESID 48 (A): HA 4.100 4.100 4.127 -0.027 RESID 48 (A): C 178.800 178.800 178.545 0.255 RESID 48 (A): CA 53.500 53.500 53.895 -0.396 RESID 48 (A): CB 18.200 18.200 18.715 -0.515 RESID 48 (A): H 8.260 8.260 8.263 -0.003 RESID 49 (G): N 110.200 110.200 111.734 -1.534 RESID 49 (G): C 173.800 173.800 174.417 -0.617 RESID 49 (G): CA 45.100 45.100 44.568 0.532 RESID 49 (G): H 8.720 8.720 8.446 0.274 RESID 50 (W): N 119.900 119.900 122.988 -3.088 RESID 50 (W): HA 4.670 4.670 4.688 -0.018 RESID 50 (W): C 174.900 174.900 176.683 -1.783 RESID 50 (W): CA 56.200 56.200 57.676 -1.476 RESID 50 (W): CB 30.400 30.400 29.866 0.534 RESID 50 (W): H 7.640 7.640 7.969 -0.329 RESID 51 (E): N 118.200 118.200 123.935 -5.735 RESID 51 (E): C 175.400 175.400 175.771 -0.371 RESID 51 (E): CA 54.300 54.300 54.681 -0.382 RESID 51 (E): CB 33.600 33.600 32.764 0.836 RESID 51 (E): H 8.650 8.650 9.198 -0.548 RESID 52 (T): N 112.200 112.200 112.843 -0.643 RESID 52 (T): C 174.800 174.800 173.681 1.119 RESID 52 (T): CA 62.000 62.000 60.306 1.694 RESID 52 (T): CB 70.000 70.000 69.966 0.034 RESID 52 (T): H 8.450 8.450 8.328 0.122 RESID 53 (V): N 122.300 122.300 122.142 0.158 RESID 53 (V): HA 4.270 4.270 4.456 -0.186 RESID 53 (V): C 176.200 176.200 174.497 1.703 RESID 53 (V): CA 61.300 61.300 61.623 -0.323 RESID 53 (V): CB 33.000 33.000 36.502 -3.502 RESID 53 (V): H 8.800 8.800 8.920 -0.120 RESID 54 (G): N 115.400 115.400 110.024 5.376 RESID 54 (G): C 173.100 173.100 173.647 -0.547 RESID 54 (G): CA 44.900 44.900 44.794 0.107 RESID 54 (G): H 8.830 8.830 8.123 0.707 RESID 55 (E): N 119.000 119.000 122.382 -3.382 RESID 55 (E): HA 4.720 4.720 4.345 0.375 RESID 55 (E): CB 29.600 29.600 30.197 -0.597 RESID 55 (E): H 8.390 8.390 8.475 -0.085 RESID 56 (P): HA 4.420 4.420 4.155 0.265 RESID 56 (P): C 176.200 176.200 175.268 0.932 RESID 56 (P): CA 62.900 62.900 62.622 0.278 RESID 56 (P): CB 31.500 31.500 30.801 0.699 RESID 57 (A): N 124.300 124.300 125.595 -1.295 RESID 57 (A): HA 4.630 4.630 4.656 -0.026 RESID 57 (A): CA 51.300 51.300 51.070 0.230 RESID 57 (A): CB 22.200 22.200 21.212 0.988 RESID 57 (A): H 9.580 9.580 8.554 1.026 RESID 58 (T): N 108.700 108.700 113.571 -4.871 RESID 58 (T): C 175.700 175.700 176.370 -0.670 RESID 58 (T): CA 62.200 62.200 62.325 -0.125 RESID 58 (T): CB 70.600 70.600 69.483 1.117 RESID 58 (T): H 8.070 8.070 8.464 -0.394 RESID 59 (K): N 123.400 123.400 125.407 -2.007 RESID 59 (K): HA 3.170 3.170 3.530 -0.360 RESID 59 (K): C 178.100 178.100 178.535 -0.435 RESID 59 (K): CA 61.300 61.300 59.294 2.006 RESID 59 (K): CB 31.700 31.700 31.907 -0.206 RESID 59 (K): H 9.420 9.420 8.475 0.945 RESID 60 (Q): N 114.800 114.800 117.463 -2.663 RESID 60 (Q): HA 3.870 3.870 3.917 -0.047 RESID 60 (Q): C 178.600 178.600 178.435 0.165 RESID 60 (Q): CA 59.200 59.200 59.040 0.160 RESID 60 (Q): CB 28.100 28.100 28.354 -0.254 RESID 60 (Q): H 8.610 8.610 7.921 0.689 RESID 61 (Q): HA 4.030 4.030 4.087 -0.057 RESID 61 (Q): C 179.700 179.700 178.465 1.235 RESID 61 (Q): CA 58.900 58.900 58.490 0.410 RESID 61 (Q): CB 28.700 28.700 28.433 0.268 RESID 61 (Q): H 7.690 7.690 7.817 -0.127 RESID 62 (C): N 118.800 118.800 117.780 1.020 RESID 62 (C): HA 3.890 3.890 4.153 -0.263 RESID 62 (C): C 176.400 176.400 177.298 -0.898 RESID 62 (C): CA 64.800 64.800 62.135 2.665 RESID 62 (C): CB 27.200 27.200 27.911 -0.711 RESID 62 (C): H 8.460 8.460 8.212 0.248 RESID 63 (L): N 119.200 119.200 119.872 -0.672 RESID 63 (L): HA 3.890 3.890 4.175 -0.285 RESID 63 (L): CA 58.100 58.100 57.714 0.386 RESID 63 (L): CB 40.900 40.900 40.533 0.367 RESID 63 (L): H 8.350 8.350 8.192 0.158 RESID 64 (Q): N 119.000 119.000 119.702 -0.702 RESID 64 (Q): HA 4.030 4.030 3.875 0.155 RESID 64 (Q): C 178.400 178.400 178.366 0.034 RESID 64 (Q): CA 58.600 58.600 59.234 -0.635 RESID 64 (Q): CB 28.300 28.300 28.536 -0.236 RESID 64 (Q): H 7.910 7.910 7.980 -0.070 RESID 65 (R): N 120.000 120.000 118.535 1.465 RESID 65 (R): HA 4.000 4.000 4.061 -0.061 RESID 65 (R): CA 59.300 59.300 59.492 -0.192 RESID 65 (R): CB 29.900 29.900 30.188 -0.288 RESID 65 (R): H 7.940 7.940 8.003 -0.063 RESID 66 (I): HA 3.370 3.370 4.135 -0.765 RESID 66 (I): C 176.700 176.700 178.014 -1.314 RESID 66 (I): CA 65.500 65.500 63.952 1.548 RESID 66 (I): CB 37.900 37.900 37.691 0.209 RESID 67 (E): N 118.400 118.400 120.761 -2.361 RESID 67 (E): HA 3.950 3.950 4.116 -0.166 RESID 67 (E): C 178.600 178.600 179.115 -0.515 RESID 67 (E): CA 59.300 59.300 58.764 0.536 RESID 67 (E): CB 29.300 29.300 28.760 0.540 RESID 67 (E): H 7.600 7.600 8.238 -0.638 RESID 68 (Q): N 116.400 116.400 116.398 0.002 RESID 68 (Q): HA 4.120 4.120 4.206 -0.086 RESID 68 (Q): C 177.400 177.400 177.202 0.198 RESID 68 (Q): CA 57.600 57.600 57.251 0.349 RESID 68 (Q): CB 28.600 28.600 28.901 -0.301 RESID 68 (Q): H 7.620 7.620 7.695 -0.075 RESID 69 (L): N 120.000 120.000 118.470 1.530 RESID 69 (L): HA 4.090 4.090 4.197 -0.107 RESID 69 (L): C 176.600 176.600 177.803 -1.203 RESID 69 (L): CA 56.800 56.800 56.342 0.458 RESID 69 (L): CB 41.900 41.900 42.571 -0.671 RESID 69 (L): H 7.900 7.900 7.691 0.209 RESID 70 (W): N 119.200 119.200 116.516 2.684 RESID 70 (W): C 177.100 177.100 178.889 -1.789 RESID 70 (W): CA 58.000 58.000 59.256 -1.256 RESID 70 (W): CB 29.300 29.300 30.101 -0.801 RESID 70 (W): H 8.120 8.120 8.094 0.026 RESID 71 (T): N 114.500 114.500 113.488 1.012 RESID 71 (T): HA 4.160 4.160 4.208 -0.048 RESID 71 (T): C 174.700 174.700 174.860 -0.160 RESID 71 (T): CA 63.700 63.700 65.211 -1.511 RESID 71 (T): CB 69.500 69.500 68.184 1.316 RESID 71 (T): H 7.960 7.960 7.740 0.220 RESID 72 (D): N 120.700 120.700 118.529 2.171 RESID 72 (D): HA 4.560 4.560 4.384 0.176 RESID 72 (D): CA 55.000 55.000 55.826 -0.826 RESID 72 (D): CB 40.800 40.800 40.348 0.452 RESID 72 (D): H 8.140 8.140 8.537 -0.397 RESID 74 (V): N 121.700 121.700 125.341 -3.641 RESID 74 (V): HA 4.340 4.340 4.534 -0.194 RESID 74 (V): CA 60.100 60.100 58.659 1.441 RESID 74 (V): CB 32.500 32.500 33.815 -1.315 RESID 74 (V): H 7.950 7.950 8.134 -0.184 RESID 75 (P): HA 4.380 4.380 4.584 -0.204 RESID 75 (P): CA 63.300 63.300 62.440 0.860 RESID 75 (P): CB 32.200 32.200 32.416 -0.215 RESID 76 (A): N 124.200 124.200 121.476 2.724 RESID 76 (A): HA 4.140 4.140 4.082 0.058 RESID 76 (A): C 178.400 178.400 179.374 -0.974 RESID 76 (A): CA 53.800 53.800 54.719 -0.919 RESID 76 (A): CB 18.700 18.700 17.992 0.708 RESID 76 (A): H 8.600 8.600 8.455 0.145 RESID 77 (S): N 112.900 112.900 114.155 -1.255 RESID 77 (S): HA 4.340 4.340 4.188 0.152 RESID 77 (S): C 175.200 175.200 176.507 -1.307 RESID 77 (S): CA 59.200 59.200 60.695 -1.495 RESID 77 (S): CB 63.200 63.200 62.525 0.675 RESID 77 (S): H 8.310 8.310 8.375 -0.065 RESID 78 (V): N 121.700 121.700 123.709 -2.009 RESID 78 (V): HA 4.020 4.020 3.657 0.363 RESID 78 (V): C 176.600 176.600 176.301 0.299 RESID 78 (V): CA 63.400 63.400 65.469 -2.069 RESID 78 (V): CB 32.300 32.300 31.724 0.576 RESID 78 (V): H 7.810 7.810 8.084 -0.274 RESID 79 (R): N 121.900 121.900 117.546 4.354 RESID 79 (R): HA 4.160 4.160 4.349 -0.189 RESID 79 (R): CA 57.300 57.300 58.355 -1.055 RESID 79 (R): CB 30.500 30.500 29.824 0.676 RESID 79 (R): H 8.100 8.100 7.915 0.185 RESID 80 (E): N 119.600 119.600 118.527 1.073 RESID 80 (E): CB 30.000 30.000 29.521 0.479 RESID 80 (E): H 8.260 8.260 7.782 0.478 RESID 81 (H): HA 4.550 4.550 4.634 -0.084 RESID 81 (H): C 175.600 175.600 175.373 0.227 RESID 81 (H): CA 56.200 56.200 56.440 -0.240 RESID 81 (H): CB 30.400 30.400 32.016 -1.615 RESID 82 (L): N 121.500 121.500 122.821 -1.321 RESID 82 (L): HA 4.260 4.260 4.389 -0.129 RESID 82 (L): C 177.200 177.200 175.354 1.846 RESID 82 (L): CA 55.600 55.600 53.779 1.821 RESID 82 (L): CB 42.100 42.100 41.898 0.202 RESID 82 (L): H 8.120 8.120 8.127 -0.007 RESID 83 (N): N 118.300 118.300 123.385 -5.085 RESID 83 (N): HA 4.640 4.640 4.653 -0.013 RESID 83 (N): CA 53.500 53.500 52.965 0.535 RESID 83 (N): CB 38.600 38.600 39.767 -1.167 RESID 83 (N): H 8.400 8.400 8.062 0.338 RESID 85 (H): C 174.900 174.900 174.844 0.056 RESID 85 (H): CA 56.300 56.300 54.154 2.147 RESID 85 (H): CB 30.600 30.600 31.876 -1.276 RESID 86 (S): N 116.700 116.700 118.796 -2.096 RESID 86 (S): C 174.100 174.100 174.396 -0.296 RESID 86 (S): CA 58.400 58.400 57.699 0.701 RESID 86 (S): CB 64.300 64.300 62.102 2.198 RESID 86 (S): H 8.220 8.220 8.815 -0.595 RESID 87 (G): N 110.400 110.400 111.797 -1.397 RESID 87 (G): CA 44.500 44.500 45.002 -0.502 RESID 87 (G): H 8.310 8.310 7.562 0.748 RESID 88 (P): HA 4.370 4.370 4.584 -0.214 RESID 88 (P): C 177.400 177.400 176.570 0.830 RESID 88 (P): CA 63.200 63.200 62.596 0.604 RESID 88 (P): CB 32.000 32.000 32.414 -0.414 RESID 89 (G): N 109.300 109.300 106.732 2.568 RESID 89 (G): C 173.800 173.800 173.820 -0.020 RESID 89 (G): CA 45.200 45.200 44.705 0.495 RESID 89 (G): H 8.500 8.500 8.194 0.306 RESID 90 (I): N 119.600 119.600 124.639 -5.039 RESID 90 (I): HA 4.080 4.080 4.156 -0.076 RESID 90 (I): C 175.400 175.400 175.516 -0.116 RESID 90 (I): CA 61.000 61.000 62.344 -1.344 RESID 90 (I): CB 38.900 38.900 37.552 1.348 RESID 90 (I): H 7.910 7.910 8.481 -0.571 RESID 91 (D): N 123.400 123.400 126.501 -3.101 RESID 91 (D): HA 4.570 4.570 4.903 -0.333 RESID 91 (D): C 175.700 175.700 174.782 0.918 RESID 91 (D): CA 53.900 53.900 53.172 0.728 RESID 91 (D): CB 41.100 41.100 43.841 -2.741 RESID 91 (D): H 8.350 8.350 8.253 0.097 RESID 92 (Y): N 120.800 120.800 117.845 2.955 RESID 92 (Y): HA 4.460 4.460 4.882 -0.422 RESID 92 (Y): C 175.200 175.200 174.459 0.741 RESID 92 (Y): CA 58.000 58.000 55.752 2.248 RESID 92 (Y): CB 38.600 38.600 39.392 -0.792 RESID 92 (Y): H 8.050 8.050 7.826 0.224 RESID 93 (A): N 124.700 124.700 123.750 0.950 RESID 93 (A): HA 4.300 4.300 4.491 -0.191 RESID 93 (A): C 177.100 177.100 176.677 0.423 RESID 93 (A): CA 52.400 52.400 51.339 1.061 RESID 93 (A): CB 19.300 19.300 17.985 1.315 RESID 93 (A): H 8.170 8.170 8.652 -0.482 RESID 94 (V): N 119.400 119.400 120.501 -1.101 RESID 94 (V): HA 4.050 4.050 3.946 0.104 RESID 94 (V): C 175.100 175.100 175.142 -0.042 RESID 94 (V): CA 62.400 62.400 63.356 -0.956 RESID 94 (V): CB 32.300 32.300 31.969 0.331 RESID 94 (V): H 8.000 8.000 8.615 -0.615 N HA C CA CB H RESID 8 (H): ----- ----- 1.421 1.810 1.739 ----- RESID 9 (M): -5.274 ----- -0.662 0.568 -1.297 0.259 RESID 10 (G): 2.474 ----- -2.332 -1.425 ----- 0.041 RESID 11 (T): -5.860 -0.383 -0.266 -2.736 0.907 0.052 RESID 12 (L): 6.560 -0.197 2.879 1.471 -2.201 0.536 RESID 13 (E): 0.964 -0.087 0.220 -0.400 -0.338 0.101 RESID 14 (A): -4.541 -0.316 1.065 0.515 -0.858 -0.303 RESID 15 (Q): -0.452 -0.201 1.646 0.399 -0.260 0.469 RESID 16 (T): -2.897 -0.111 -0.022 0.684 0.477 -0.611 RESID 17 (Q): 0.541 ----- 0.602 0.484 0.735 0.289 RESID 18 (G): -2.446 ----- ----- 0.324 ----- 0.113 RESID 19 (P): ----- -0.089 0.240 0.898 -1.351 ----- RESID 20 (G): 0.690 ----- -0.009 0.818 ----- 0.254 RESID 21 (S): -3.493 -0.005 -1.068 0.478 -0.044 -0.365 RESID 22 (M): 2.593 -0.181 0.392 -0.653 -0.148 0.122 RESID 23 (D): 0.827 -0.141 0.124 -0.105 -1.989 0.631 RESID 24 (D): -3.288 0.059 0.143 -0.557 -0.673 0.078 RESID 25 (E): -3.368 -0.115 -1.274 -0.384 0.047 -0.503 RESID 26 (L): 1.170 0.230 -1.193 -1.673 1.368 -0.143 RESID 27 (Y): -0.783 -0.286 -2.232 0.314 1.955 0.297 RESID 28 (F): -5.334 0.283 3.154 -0.352 -0.476 0.183 RESID 29 (V): -1.057 -0.182 -0.242 1.213 0.330 0.394 RESID 30 (V): -1.867 -0.075 -0.597 -0.860 -0.004 -0.197 RESID 31 (R): 2.322 0.449 ----- -1.540 1.023 -0.066 RESID 32 (N): ----- -0.337 2.293 -3.270 -3.590 ----- RESID 33 (N): -3.948 -0.032 0.413 0.419 0.032 -1.049 RESID 34 (E): 0.652 -0.060 -1.035 -0.262 -0.374 -0.717 RESID 35 (G): -2.843 ----- -0.068 -0.256 ----- -0.665 RESID 36 (Q): 1.141 0.327 ----- 0.824 -1.635 0.294 RESID 37 (Y): ----- ----- 1.154 -0.303 1.452 ----- RESID 38 (S): -0.400 0.830 0.331 -0.420 -2.102 0.310 RESID 39 (V): -2.045 0.389 0.678 -0.850 -1.319 -0.170 RESID 40 (W): -0.731 ----- 0.376 -0.028 2.067 0.238 RESID 41 (M): 2.574 0.054 0.332 1.378 1.228 0.194 RESID 42 (D): -3.541 -0.162 -0.561 -0.263 -0.828 -0.016 RESID 43 (G): 1.928 ----- 0.210 -0.157 ----- -0.278 RESID 44 (R): -3.280 ----- 0.415 -0.127 0.254 -0.089 RESID 45 (S): 2.356 -0.223 -0.231 0.983 -0.549 0.258 RESID 46 (L): 3.780 -0.383 ----- 1.253 -0.246 0.454 RESID 47 (P): ----- -0.086 -0.308 -0.746 -0.846 ----- RESID 48 (A): -0.809 -0.027 0.255 -0.396 -0.515 -0.003 RESID 49 (G): -1.534 ----- -0.617 0.532 ----- 0.274 RESID 50 (W): -3.088 -0.018 -1.783 -1.476 0.534 -0.329 RESID 51 (E): -5.735 ----- -0.371 -0.382 0.836 -0.548 RESID 52 (T): -0.643 ----- 1.119 1.694 0.034 0.122 RESID 53 (V): 0.158 -0.186 1.703 -0.323 -3.502 -0.120 RESID 54 (G): 5.376 ----- -0.547 0.107 ----- 0.707 RESID 55 (E): -3.382 0.375 ----- ----- -0.597 -0.085 RESID 56 (P): ----- 0.265 0.932 0.278 0.699 ----- RESID 57 (A): -1.295 -0.026 ----- 0.230 0.988 1.026 RESID 58 (T): -4.871 ----- -0.670 -0.125 1.117 -0.394 RESID 59 (K): -2.007 -0.360 -0.435 2.006 -0.206 0.945 RESID 60 (Q): -2.663 -0.047 0.165 0.160 -0.254 0.689 RESID 61 (Q): ----- -0.057 1.235 0.410 0.268 -0.127 RESID 62 (C): 1.020 -0.263 -0.898 2.665 -0.711 0.248 RESID 63 (L): -0.672 -0.285 ----- 0.386 0.367 0.158 RESID 64 (Q): -0.702 0.155 0.034 -0.635 -0.236 -0.070 RESID 65 (R): 1.465 -0.061 ----- -0.192 -0.288 -0.063 RESID 66 (I): ----- -0.765 -1.314 1.548 0.209 ----- RESID 67 (E): -2.361 -0.166 -0.515 0.536 0.540 -0.638 RESID 68 (Q): 0.002 -0.086 0.198 0.349 -0.301 -0.075 RESID 69 (L): 1.530 -0.107 -1.203 0.458 -0.671 0.209 RESID 70 (W): 2.684 ----- -1.789 -1.256 -0.801 0.026 RESID 71 (T): 1.012 -0.048 -0.160 -1.511 1.316 0.220 RESID 72 (D): 2.171 0.176 ----- -0.826 0.452 -0.397 RESID 74 (V): -3.641 -0.194 ----- 1.441 -1.315 -0.184 RESID 75 (P): ----- -0.204 ----- 0.860 -0.215 ----- RESID 76 (A): 2.724 0.058 -0.974 -0.919 0.708 0.145 RESID 77 (S): -1.255 0.152 -1.307 -1.495 0.675 -0.065 RESID 78 (V): -2.009 0.363 0.299 -2.069 0.576 -0.274 RESID 79 (R): 4.354 -0.189 ----- -1.055 0.676 0.185 RESID 80 (E): 1.073 ----- ----- ----- 0.479 0.478 RESID 81 (H): ----- -0.084 0.227 -0.240 -1.615 ----- RESID 82 (L): -1.321 -0.129 1.846 1.821 0.202 -0.007 RESID 83 (N): -5.085 -0.013 ----- 0.535 -1.167 0.338 RESID 85 (H): ----- ----- 0.056 2.147 -1.276 ----- RESID 86 (S): -2.096 ----- -0.296 0.701 2.198 -0.595 RESID 87 (G): -1.397 ----- ----- -0.502 ----- 0.748 RESID 88 (P): ----- -0.214 0.830 0.604 -0.414 ----- RESID 89 (G): 2.568 ----- -0.020 0.495 ----- 0.306 RESID 90 (I): -5.039 -0.076 -0.116 -1.344 1.348 -0.571 RESID 91 (D): -3.101 -0.333 0.918 0.728 -2.741 0.097 RESID 92 (Y): 2.955 -0.422 0.741 2.248 -0.792 0.224 RESID 93 (A): 0.950 -0.191 0.423 1.061 1.315 -0.482 RESID 94 (V): -1.101 0.104 -0.042 -0.956 0.331 -0.615 DATA CS_STAT_INFO N RMS: 2.854 ppm Count: 73 Average Difference: 0.721 +/- 2.781 ppm DATA CS_STAT_INFO HA RMS: 0.280 ppm Count: 82 Average Difference: 0.025 +/- 0.280 ppm DATA CS_STAT_INFO C RMS: 1.049 ppm Count: 70 Average Difference: -0.056 +/- 1.055 ppm DATA CS_STAT_INFO CA RMS: 1.096 ppm Count: 84 Average Difference: -0.060 +/- 1.101 ppm DATA CS_STAT_INFO CB RMS: 1.163 ppm Count: 77 Average Difference: 0.117 +/- 1.165 ppm DATA CS_STAT_INFO HN RMS: 0.402 ppm Count: 74 Average Difference: -0.026 +/- 0.404 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 3.960 3.960 4.115 -0.155 RESID 2 (A): CA 51.700 51.700 53.076 -1.376 RESID 2 (A): CB 19.700 19.700 17.877 1.823 RESID 8 (H): C 175.200 175.200 174.350 0.850 RESID 8 (H): CA 56.600 56.600 55.453 1.147 RESID 8 (H): CB 30.800 30.800 31.052 -0.252 RESID 9 (M): N 121.800 121.800 123.681 -1.881 RESID 9 (M): C 176.400 176.400 176.911 -0.511 RESID 9 (M): CA 55.800 55.800 56.980 -1.180 RESID 9 (M): CB 32.800 32.800 32.898 -0.098 RESID 9 (M): H 8.470 8.470 8.471 -0.001 RESID 10 (G): N 109.800 109.800 105.598 4.202 RESID 10 (G): C 174.100 174.100 175.873 -1.773 RESID 10 (G): CA 45.300 45.300 45.092 0.208 RESID 10 (G): H 8.490 8.490 8.012 0.478 RESID 11 (T): N 113.600 113.600 114.024 -0.424 RESID 11 (T): HA 3.710 3.710 4.687 -0.977 RESID 11 (T): C 174.600 174.600 175.217 -0.617 RESID 11 (T): CA 62.400 62.400 63.453 -1.053 RESID 11 (T): CB 70.100 70.100 69.316 0.784 RESID 11 (T): H 8.100 8.100 8.101 -0.001 RESID 12 (L): N 123.900 123.900 122.761 1.139 RESID 12 (L): HA 4.300 4.300 4.653 -0.353 RESID 12 (L): C 177.400 177.400 175.787 1.613 RESID 12 (L): CA 55.600 55.600 53.715 1.885 RESID 12 (L): CB 42.100 42.100 43.838 -1.738 RESID 12 (L): H 8.350 8.350 7.829 0.521 RESID 13 (E): N 121.300 121.300 123.396 -2.096 RESID 13 (E): HA 4.190 4.190 4.513 -0.323 RESID 13 (E): C 176.200 176.200 175.724 0.476 RESID 13 (E): CA 56.900 56.900 55.547 1.353 RESID 13 (E): CB 30.000 30.000 30.744 -0.744 RESID 13 (E): H 8.420 8.420 8.634 -0.214 RESID 14 (A): N 124.100 124.100 126.544 -2.444 RESID 14 (A): HA 4.260 4.260 4.451 -0.191 RESID 14 (A): C 177.700 177.700 178.220 -0.520 RESID 14 (A): CA 52.700 52.700 52.021 0.679 RESID 14 (A): CB 19.100 19.100 19.770 -0.670 RESID 14 (A): H 8.260 8.260 8.551 -0.291 RESID 15 (Q): N 119.100 119.100 124.505 -5.405 RESID 15 (Q): HA 4.360 4.360 4.513 -0.153 RESID 15 (Q): C 176.200 176.200 176.273 -0.073 RESID 15 (Q): CA 55.900 55.900 55.593 0.307 RESID 15 (Q): CB 29.300 29.300 26.905 2.395 RESID 15 (Q): H 8.340 8.340 8.853 -0.513 RESID 16 (T): N 114.600 114.600 114.934 -0.334 RESID 16 (T): HA 4.320 4.320 4.096 0.224 RESID 16 (T): C 174.300 174.300 175.590 -1.290 RESID 16 (T): CA 61.900 61.900 64.461 -2.561 RESID 16 (T): CB 69.700 69.700 69.172 0.528 RESID 16 (T): H 8.160 8.160 7.935 0.225 RESID 17 (Q): N 122.200 122.200 118.624 3.576 RESID 17 (Q): C 175.800 175.800 176.647 -0.847 RESID 17 (Q): CA 55.900 55.900 56.488 -0.588 RESID 17 (Q): CB 29.600 29.600 30.155 -0.555 RESID 17 (Q): H 8.410 8.410 7.768 0.642 RESID 18 (G): N 110.100 110.100 108.479 1.621 RESID 18 (G): CA 44.600 44.600 44.202 0.398 RESID 18 (G): H 8.340 8.340 8.131 0.209 RESID 19 (P): HA 4.430 4.430 4.455 -0.025 RESID 19 (P): C 177.500 177.500 177.767 -0.267 RESID 19 (P): CA 63.500 63.500 62.733 0.766 RESID 19 (P): CB 32.100 32.100 31.741 0.359 RESID 20 (G): N 109.600 109.600 109.796 -0.196 RESID 20 (G): C 174.000 174.000 175.019 -1.019 RESID 20 (G): CA 45.200 45.200 46.370 -1.169 RESID 20 (G): H 8.620 8.620 7.550 1.070 RESID 21 (S): N 115.300 115.300 118.568 -3.268 RESID 21 (S): HA 4.460 4.460 4.506 -0.046 RESID 21 (S): C 174.700 174.700 174.114 0.586 RESID 21 (S): CA 58.400 58.400 58.173 0.227 RESID 21 (S): CB 64.000 64.000 63.815 0.185 RESID 21 (S): H 8.240 8.240 8.260 -0.020 RESID 22 (M): N 122.000 122.000 118.618 3.382 RESID 22 (M): HA 4.530 4.530 4.008 0.522 RESID 22 (M): C 176.000 176.000 174.976 1.024 RESID 22 (M): CA 55.700 55.700 56.614 -0.914 RESID 22 (M): CB 32.600 32.600 29.941 2.659 RESID 22 (M): H 8.570 8.570 7.934 0.636 RESID 23 (D): N 120.600 120.600 121.565 -0.965 RESID 23 (D): HA 4.630 4.630 4.465 0.165 RESID 23 (D): C 175.700 175.700 176.188 -0.488 RESID 23 (D): CA 54.800 54.800 56.347 -1.547 RESID 23 (D): CB 41.000 41.000 41.338 -0.338 RESID 23 (D): H 8.330 8.330 8.383 -0.053 RESID 24 (D): N 119.800 119.800 119.477 0.323 RESID 24 (D): HA 4.660 4.660 4.670 -0.010 RESID 24 (D): C 175.800 175.800 176.007 -0.207 RESID 24 (D): CA 54.100 54.100 53.440 0.660 RESID 24 (D): CB 41.300 41.300 42.427 -1.127 RESID 24 (D): H 8.250 8.250 8.199 0.051 RESID 25 (E): N 120.600 120.600 121.078 -0.478 RESID 25 (E): HA 4.220 4.220 4.177 0.043 RESID 25 (E): C 175.200 175.200 176.080 -0.880 RESID 25 (E): CA 56.400 56.400 56.743 -0.343 RESID 25 (E): CB 30.500 30.500 28.229 2.271 RESID 25 (E): H 8.190 8.190 8.632 -0.442 RESID 26 (L): N 121.500 121.500 126.185 -4.685 RESID 26 (L): HA 4.540 4.540 4.190 0.350 RESID 26 (L): C 175.200 175.200 176.241 -1.041 RESID 26 (L): CA 54.000 54.000 55.090 -1.090 RESID 26 (L): CB 43.700 43.700 42.696 1.004 RESID 26 (L): H 8.270 8.270 8.135 0.135 RESID 27 (Y): N 119.400 119.400 117.677 1.723 RESID 27 (Y): HA 4.970 4.970 5.025 -0.055 RESID 27 (Y): C 173.100 173.100 174.871 -1.771 RESID 27 (Y): CA 56.700 56.700 57.183 -0.483 RESID 27 (Y): CB 43.900 43.900 42.206 1.694 RESID 27 (Y): H 9.250 9.250 8.743 0.507 RESID 28 (F): N 114.700 114.700 120.519 -5.819 RESID 28 (F): HA 5.070 5.070 4.912 0.158 RESID 28 (F): C 178.100 178.100 174.463 3.637 RESID 28 (F): CA 57.100 57.100 56.400 0.700 RESID 28 (F): CB 42.500 42.500 43.377 -0.877 RESID 28 (F): H 9.510 9.510 9.353 0.157 RESID 29 (V): N 121.100 121.100 123.100 -2.000 RESID 29 (V): HA 4.480 4.480 4.619 -0.139 RESID 29 (V): C 175.200 175.200 174.945 0.255 RESID 29 (V): CA 64.000 64.000 62.924 1.076 RESID 29 (V): CB 31.900 31.900 32.420 -0.520 RESID 29 (V): H 9.110 9.110 8.976 0.134 RESID 30 (V): N 119.800 119.800 120.708 -0.908 RESID 30 (V): HA 5.550 5.550 5.563 -0.013 RESID 30 (V): C 173.800 173.800 174.008 -0.208 RESID 30 (V): CA 58.000 58.000 58.972 -0.972 RESID 30 (V): CB 36.100 36.100 36.409 -0.309 RESID 30 (V): H 8.890 8.890 9.177 -0.287 RESID 31 (R): N 119.700 119.700 116.761 2.939 RESID 31 (R): HA 5.190 5.190 4.662 0.528 RESID 31 (R): CA 53.500 53.500 55.411 -1.911 RESID 31 (R): CB 34.100 34.100 33.215 0.884 RESID 31 (R): H 8.980 8.980 9.029 -0.049 RESID 32 (N): HA 4.240 4.240 4.710 -0.470 RESID 32 (N): C 176.600 176.600 174.480 2.120 RESID 32 (N): CA 49.700 49.700 52.602 -2.902 RESID 32 (N): CB 36.700 36.700 40.703 -4.003 RESID 33 (N): N 114.800 114.800 118.153 -3.353 RESID 33 (N): HA 4.290 4.290 4.333 -0.043 RESID 33 (N): C 175.600 175.600 174.994 0.606 RESID 33 (N): CA 55.500 55.500 55.479 0.021 RESID 33 (N): CB 37.800 37.800 37.457 0.343 RESID 33 (N): H 7.760 7.760 8.911 -1.151 RESID 34 (E): N 116.900 116.900 117.471 -0.571 RESID 34 (E): HA 4.310 4.310 4.356 -0.046 RESID 34 (E): C 176.200 176.200 177.216 -1.016 RESID 34 (E): CA 55.900 55.900 56.441 -0.541 RESID 34 (E): CB 29.500 29.500 30.083 -0.583 RESID 34 (E): H 7.340 7.340 7.857 -0.517 RESID 35 (G): N 107.000 107.000 107.825 -0.825 RESID 35 (G): C 173.400 173.400 174.298 -0.898 RESID 35 (G): CA 45.400 45.400 45.298 0.102 RESID 35 (G): H 7.720 7.720 8.463 -0.743 RESID 36 (Q): N 117.700 117.700 118.521 -0.821 RESID 36 (Q): HA 4.280 4.280 3.640 0.640 RESID 36 (Q): CA 54.500 54.500 55.371 -0.871 RESID 36 (Q): CB 29.500 29.500 29.633 -0.133 RESID 36 (Q): H 7.570 7.570 7.436 0.134 RESID 37 (Y): C 176.300 176.300 175.206 1.094 RESID 37 (Y): CA 57.500 57.500 57.587 -0.086 RESID 37 (Y): CB 42.800 42.800 40.114 2.686 RESID 38 (S): N 114.700 114.700 116.336 -1.636 RESID 38 (S): HA 5.770 5.770 4.971 0.799 RESID 38 (S): C 173.100 173.100 173.138 -0.038 RESID 38 (S): CA 57.300 57.300 56.921 0.379 RESID 38 (S): CB 64.400 64.400 67.072 -2.672 RESID 38 (S): H 9.230 9.230 8.975 0.255 RESID 39 (V): N 114.000 114.000 114.415 -0.415 RESID 39 (V): HA 5.700 5.700 5.270 0.430 RESID 39 (V): C 175.200 175.200 174.473 0.727 RESID 39 (V): CA 59.900 59.900 60.526 -0.625 RESID 39 (V): CB 34.800 34.800 36.158 -1.358 RESID 39 (V): H 8.430 8.430 8.548 -0.118 RESID 40 (W): N 126.600 126.600 127.006 -0.406 RESID 40 (W): C 174.000 174.000 173.719 0.281 RESID 40 (W): CA 56.500 56.500 55.854 0.646 RESID 40 (W): CB 35.700 35.700 34.116 1.584 RESID 40 (W): H 9.590 9.590 9.401 0.189 RESID 41 (M): N 127.700 127.700 123.545 4.155 RESID 41 (M): HA 3.470 3.470 3.309 0.161 RESID 41 (M): C 175.000 175.000 174.486 0.514 RESID 41 (M): CA 56.900 56.900 54.880 2.020 RESID 41 (M): CB 33.800 33.800 32.820 0.980 RESID 41 (M): H 7.860 7.860 7.363 0.497 RESID 42 (D): N 123.400 123.400 126.948 -3.548 RESID 42 (D): HA 4.520 4.520 4.546 -0.026 RESID 42 (D): C 176.800 176.800 177.152 -0.352 RESID 42 (D): CA 55.500 55.500 55.663 -0.162 RESID 42 (D): CB 41.500 41.500 42.085 -0.585 RESID 42 (D): H 8.290 8.290 8.030 0.260 RESID 43 (G): N 113.300 113.300 111.269 2.031 RESID 43 (G): C 174.000 174.000 174.539 -0.539 RESID 43 (G): CA 45.300 45.300 45.481 -0.181 RESID 43 (G): H 8.350 8.350 8.489 -0.139 RESID 44 (R): N 119.600 119.600 122.373 -2.773 RESID 44 (R): C 176.600 176.600 175.881 0.719 RESID 44 (R): CA 54.800 54.800 53.932 0.868 RESID 44 (R): CB 31.500 31.500 30.200 1.300 RESID 44 (R): H 7.560 7.560 7.616 -0.056 RESID 45 (S): N 121.000 121.000 120.530 0.470 RESID 45 (S): HA 4.310 4.310 4.420 -0.110 RESID 45 (S): C 174.300 174.300 174.303 -0.003 RESID 45 (S): CA 59.400 59.400 58.750 0.650 RESID 45 (S): CB 63.200 63.200 63.598 -0.398 RESID 45 (S): H 8.830 8.830 8.577 0.253 RESID 46 (L): N 127.900 127.900 127.039 0.861 RESID 46 (L): HA 3.850 3.850 3.918 -0.068 RESID 46 (L): CA 53.000 53.000 52.653 0.347 RESID 46 (L): CB 42.200 42.200 40.692 1.508 RESID 46 (L): H 8.610 8.610 8.210 0.400 RESID 47 (P): HA 4.180 4.180 4.333 -0.153 RESID 47 (P): C 175.700 175.700 176.359 -0.659 RESID 47 (P): CA 61.800 61.800 62.610 -0.810 RESID 47 (P): CB 31.100 31.100 32.120 -1.020 RESID 48 (A): N 123.600 123.600 125.253 -1.653 RESID 48 (A): HA 4.100 4.100 4.181 -0.081 RESID 48 (A): C 178.800 178.800 178.359 0.441 RESID 48 (A): CA 53.500 53.500 53.854 -0.354 RESID 48 (A): CB 18.200 18.200 19.163 -0.963 RESID 48 (A): H 8.260 8.260 8.365 -0.105 RESID 49 (G): N 110.200 110.200 111.614 -1.414 RESID 49 (G): C 173.800 173.800 174.304 -0.504 RESID 49 (G): CA 45.100 45.100 44.531 0.569 RESID 49 (G): H 8.720 8.720 8.300 0.420 RESID 50 (W): N 119.900 119.900 121.384 -1.484 RESID 50 (W): HA 4.670 4.670 4.760 -0.090 RESID 50 (W): C 174.900 174.900 175.463 -0.563 RESID 50 (W): CA 56.200 56.200 57.237 -1.037 RESID 50 (W): CB 30.400 30.400 30.801 -0.401 RESID 50 (W): H 7.640 7.640 8.025 -0.385 RESID 51 (E): N 118.200 118.200 117.273 0.927 RESID 51 (E): C 175.400 175.400 175.330 0.070 RESID 51 (E): CA 54.300 54.300 54.949 -0.649 RESID 51 (E): CB 33.600 33.600 32.870 0.730 RESID 51 (E): H 8.650 8.650 8.961 -0.311 RESID 52 (T): N 112.200 112.200 114.323 -2.123 RESID 52 (T): C 174.800 174.800 174.145 0.655 RESID 52 (T): CA 62.000 62.000 60.316 1.685 RESID 52 (T): CB 70.000 70.000 70.151 -0.151 RESID 52 (T): H 8.450 8.450 8.415 0.035 RESID 53 (V): N 122.300 122.300 116.456 5.844 RESID 53 (V): HA 4.270 4.270 4.468 -0.198 RESID 53 (V): C 176.200 176.200 174.326 1.874 RESID 53 (V): CA 61.300 61.300 60.622 0.678 RESID 53 (V): CB 33.000 33.000 34.757 -1.757 RESID 53 (V): H 8.800 8.800 8.551 0.249 RESID 54 (G): N 115.400 115.400 108.853 6.547 RESID 54 (G): C 173.100 173.100 173.419 -0.319 RESID 54 (G): CA 44.900 44.900 44.915 -0.015 RESID 54 (G): H 8.830 8.830 8.398 0.432 RESID 55 (E): N 119.000 119.000 122.162 -3.162 RESID 55 (E): HA 4.720 4.720 4.730 -0.010 RESID 55 (E): CB 29.600 29.600 31.487 -1.887 RESID 55 (E): H 8.390 8.390 8.557 -0.167 RESID 56 (P): HA 4.420 4.420 4.129 0.291 RESID 56 (P): C 176.200 176.200 175.064 1.136 RESID 56 (P): CA 62.900 62.900 63.035 -0.135 RESID 56 (P): CB 31.500 31.500 31.200 0.300 RESID 57 (A): N 124.300 124.300 125.048 -0.748 RESID 57 (A): HA 4.630 4.630 4.672 -0.042 RESID 57 (A): CA 51.300 51.300 50.775 0.525 RESID 57 (A): CB 22.200 22.200 22.681 -0.481 RESID 57 (A): H 9.580 9.580 8.620 0.960 RESID 58 (T): N 108.700 108.700 115.115 -6.415 RESID 58 (T): C 175.700 175.700 175.985 -0.285 RESID 58 (T): CA 62.200 62.200 62.302 -0.102 RESID 58 (T): CB 70.600 70.600 69.823 0.777 RESID 58 (T): H 8.070 8.070 8.378 -0.308 RESID 59 (K): N 123.400 123.400 122.786 0.614 RESID 59 (K): HA 3.170 3.170 3.141 0.029 RESID 59 (K): C 178.100 178.100 178.629 -0.529 RESID 59 (K): CA 61.300 61.300 59.924 1.376 RESID 59 (K): CB 31.700 31.700 31.764 -0.064 RESID 59 (K): H 9.420 9.420 8.965 0.455 RESID 60 (Q): N 114.800 114.800 116.856 -2.056 RESID 60 (Q): HA 3.870 3.870 3.946 -0.076 RESID 60 (Q): C 178.600 178.600 179.020 -0.420 RESID 60 (Q): CA 59.200 59.200 59.110 0.090 RESID 60 (Q): CB 28.100 28.100 28.030 0.070 RESID 60 (Q): H 8.610 8.610 8.661 -0.051 RESID 61 (Q): HA 4.030 4.030 4.061 -0.031 RESID 61 (Q): C 179.700 179.700 178.355 1.345 RESID 61 (Q): CA 58.900 58.900 58.423 0.477 RESID 61 (Q): CB 28.700 28.700 28.703 -0.003 RESID 61 (Q): H 7.690 7.690 7.737 -0.047 RESID 62 (C): N 118.800 118.800 119.890 -1.090 RESID 62 (C): HA 3.890 3.890 4.068 -0.178 RESID 62 (C): C 176.400 176.400 176.599 -0.199 RESID 62 (C): CA 64.800 64.800 64.442 0.358 RESID 62 (C): CB 27.200 27.200 27.840 -0.639 RESID 62 (C): H 8.460 8.460 8.455 0.005 RESID 63 (L): N 119.200 119.200 119.136 0.064 RESID 63 (L): HA 3.890 3.890 4.020 -0.130 RESID 63 (L): CA 58.100 58.100 58.418 -0.318 RESID 63 (L): CB 40.900 40.900 40.410 0.490 RESID 63 (L): H 8.350 8.350 8.114 0.236 RESID 64 (Q): N 119.000 119.000 119.460 -0.460 RESID 64 (Q): HA 4.030 4.030 3.893 0.137 RESID 64 (Q): C 178.400 178.400 178.198 0.202 RESID 64 (Q): CA 58.600 58.600 59.039 -0.439 RESID 64 (Q): CB 28.300 28.300 28.483 -0.183 RESID 64 (Q): H 7.910 7.910 7.901 0.009 RESID 65 (R): N 120.000 120.000 119.733 0.267 RESID 65 (R): HA 4.000 4.000 4.058 -0.058 RESID 65 (R): CA 59.300 59.300 59.284 0.016 RESID 65 (R): CB 29.900 29.900 30.173 -0.273 RESID 65 (R): H 7.940 7.940 7.933 0.007 RESID 66 (I): HA 3.370 3.370 3.978 -0.608 RESID 66 (I): C 176.700 176.700 177.567 -0.867 RESID 66 (I): CA 65.500 65.500 64.062 1.438 RESID 66 (I): CB 37.900 37.900 38.260 -0.360 RESID 67 (E): N 118.400 118.400 120.525 -2.125 RESID 67 (E): HA 3.950 3.950 4.170 -0.220 RESID 67 (E): C 178.600 178.600 178.931 -0.331 RESID 67 (E): CA 59.300 59.300 58.797 0.503 RESID 67 (E): CB 29.300 29.300 29.161 0.139 RESID 67 (E): H 7.600 7.600 8.318 -0.718 RESID 68 (Q): N 116.400 116.400 114.913 1.487 RESID 68 (Q): HA 4.120 4.120 4.203 -0.083 RESID 68 (Q): C 177.400 177.400 176.897 0.503 RESID 68 (Q): CA 57.600 57.600 55.942 1.658 RESID 68 (Q): CB 28.600 28.600 28.123 0.476 RESID 68 (Q): H 7.620 7.620 8.011 -0.391 RESID 69 (L): N 120.000 120.000 119.142 0.858 RESID 69 (L): HA 4.090 4.090 4.542 -0.452 RESID 69 (L): C 176.600 176.600 178.360 -1.760 RESID 69 (L): CA 56.800 56.800 56.520 0.280 RESID 69 (L): CB 41.900 41.900 42.602 -0.702 RESID 69 (L): H 7.900 7.900 7.635 0.265 RESID 70 (W): N 119.200 119.200 120.585 -1.385 RESID 70 (W): C 177.100 177.100 177.240 -0.140 RESID 70 (W): CA 58.000 58.000 60.447 -2.447 RESID 70 (W): CB 29.300 29.300 30.936 -1.637 RESID 70 (W): H 8.120 8.120 8.411 -0.291 RESID 71 (T): N 114.500 114.500 112.600 1.900 RESID 71 (T): HA 4.160 4.160 4.355 -0.195 RESID 71 (T): C 174.700 174.700 175.000 -0.300 RESID 71 (T): CA 63.700 63.700 64.656 -0.956 RESID 71 (T): CB 69.500 69.500 68.541 0.959 RESID 71 (T): H 7.960 7.960 8.109 -0.149 RESID 72 (D): N 120.700 120.700 120.456 0.244 RESID 72 (D): HA 4.560 4.560 4.415 0.145 RESID 72 (D): CA 55.000 55.000 56.413 -1.413 RESID 72 (D): CB 40.800 40.800 40.393 0.407 RESID 72 (D): H 8.140 8.140 7.975 0.165 RESID 74 (V): N 121.700 121.700 126.035 -4.335 RESID 74 (V): HA 4.340 4.340 4.271 0.069 RESID 74 (V): CA 60.100 60.100 59.871 0.229 RESID 74 (V): CB 32.500 32.500 32.511 -0.011 RESID 74 (V): H 7.950 7.950 8.150 -0.200 RESID 75 (P): HA 4.380 4.380 4.520 -0.140 RESID 75 (P): CA 63.300 63.300 62.574 0.726 RESID 75 (P): CB 32.200 32.200 32.323 -0.123 RESID 76 (A): N 124.200 124.200 121.786 2.414 RESID 76 (A): HA 4.140 4.140 4.080 0.060 RESID 76 (A): C 178.400 178.400 179.402 -1.002 RESID 76 (A): CA 53.800 53.800 54.869 -1.069 RESID 76 (A): CB 18.700 18.700 18.089 0.611 RESID 76 (A): H 8.600 8.600 8.489 0.111 RESID 77 (S): N 112.900 112.900 113.807 -0.907 RESID 77 (S): HA 4.340 4.340 4.235 0.105 RESID 77 (S): C 175.200 175.200 176.675 -1.475 RESID 77 (S): CA 59.200 59.200 60.795 -1.595 RESID 77 (S): CB 63.200 63.200 62.551 0.649 RESID 77 (S): H 8.310 8.310 8.209 0.101 RESID 78 (V): N 121.700 121.700 123.720 -2.020 RESID 78 (V): HA 4.020 4.020 3.818 0.202 RESID 78 (V): C 176.600 176.600 176.895 -0.295 RESID 78 (V): CA 63.400 63.400 65.568 -2.168 RESID 78 (V): CB 32.300 32.300 31.758 0.542 RESID 78 (V): H 7.810 7.810 8.093 -0.283 RESID 79 (R): N 121.900 121.900 118.847 3.053 RESID 79 (R): HA 4.160 4.160 4.108 0.052 RESID 79 (R): CA 57.300 57.300 59.039 -1.739 RESID 79 (R): CB 30.500 30.500 29.551 0.949 RESID 79 (R): H 8.100 8.100 7.718 0.382 RESID 80 (E): N 119.600 119.600 118.711 0.889 RESID 80 (E): CB 30.000 30.000 29.057 0.943 RESID 80 (E): H 8.260 8.260 7.969 0.291 RESID 81 (H): HA 4.550 4.550 4.467 0.083 RESID 81 (H): C 175.600 175.600 177.820 -2.220 RESID 81 (H): CA 56.200 56.200 58.880 -2.679 RESID 81 (H): CB 30.400 30.400 30.119 0.281 RESID 82 (L): N 121.500 121.500 118.506 2.994 RESID 82 (L): HA 4.260 4.260 4.116 0.144 RESID 82 (L): C 177.200 177.200 177.727 -0.527 RESID 82 (L): CA 55.600 55.600 57.442 -1.842 RESID 82 (L): CB 42.100 42.100 41.377 0.723 RESID 82 (L): H 8.120 8.120 8.270 -0.150 RESID 83 (N): N 118.300 118.300 115.500 2.800 RESID 83 (N): HA 4.640 4.640 4.514 0.126 RESID 83 (N): CA 53.500 53.500 54.933 -1.433 RESID 83 (N): CB 38.600 38.600 38.845 -0.245 RESID 83 (N): H 8.400 8.400 7.762 0.638 RESID 85 (H): C 174.900 174.900 174.279 0.621 RESID 85 (H): CA 56.300 56.300 55.123 1.177 RESID 85 (H): CB 30.600 30.600 30.001 0.599 RESID 86 (S): N 116.700 116.700 117.238 -0.538 RESID 86 (S): C 174.100 174.100 176.627 -2.527 RESID 86 (S): CA 58.400 58.400 57.284 1.116 RESID 86 (S): CB 64.300 64.300 64.733 -0.432 RESID 86 (S): H 8.220 8.220 7.573 0.647 RESID 87 (G): N 110.400 110.400 109.569 0.831 RESID 87 (G): CA 44.500 44.500 46.286 -1.786 RESID 87 (G): H 8.310 8.310 8.653 -0.343 RESID 88 (P): HA 4.370 4.370 4.484 -0.114 RESID 88 (P): C 177.400 177.400 176.482 0.918 RESID 88 (P): CA 63.200 63.200 62.158 1.042 RESID 88 (P): CB 32.000 32.000 30.155 1.845 RESID 89 (G): N 109.300 109.300 109.793 -0.493 RESID 89 (G): C 173.800 173.800 173.543 0.257 RESID 89 (G): CA 45.200 45.200 44.469 0.731 RESID 89 (G): H 8.500 8.500 8.022 0.478 RESID 90 (I): N 119.600 119.600 121.799 -2.199 RESID 90 (I): HA 4.080 4.080 3.994 0.086 RESID 90 (I): C 175.400 175.400 175.089 0.311 RESID 90 (I): CA 61.000 61.000 62.202 -1.202 RESID 90 (I): CB 38.900 38.900 36.842 2.058 RESID 90 (I): H 7.910 7.910 7.644 0.266 RESID 91 (D): N 123.400 123.400 127.347 -3.947 RESID 91 (D): HA 4.570 4.570 4.534 0.036 RESID 91 (D): C 175.700 175.700 175.028 0.672 RESID 91 (D): CA 53.900 53.900 52.867 1.034 RESID 91 (D): CB 41.100 41.100 42.839 -1.739 RESID 91 (D): H 8.350 8.350 8.304 0.046 RESID 92 (Y): N 120.800 120.800 119.117 1.683 RESID 92 (Y): HA 4.460 4.460 4.459 0.001 RESID 92 (Y): C 175.200 175.200 174.823 0.377 RESID 92 (Y): CA 58.000 58.000 58.790 -0.790 RESID 92 (Y): CB 38.600 38.600 38.587 0.013 RESID 92 (Y): H 8.050 8.050 8.382 -0.332 RESID 93 (A): N 124.700 124.700 124.628 0.072 RESID 93 (A): HA 4.300 4.300 4.527 -0.227 RESID 93 (A): C 177.100 177.100 175.390 1.710 RESID 93 (A): CA 52.400 52.400 51.572 0.828 RESID 93 (A): CB 19.300 19.300 21.507 -2.207 RESID 93 (A): H 8.170 8.170 8.396 -0.226 RESID 94 (V): N 119.400 119.400 121.495 -2.095 RESID 94 (V): HA 4.050 4.050 4.083 -0.033 RESID 94 (V): C 175.100 175.100 175.342 -0.242 RESID 94 (V): CA 62.400 62.400 62.928 -0.528 RESID 94 (V): CB 32.300 32.300 30.237 2.063 RESID 94 (V): H 8.000 8.000 8.500 -0.500 N HA C CA CB H RESID 8 (H): ----- ----- 0.850 1.147 -0.252 ----- RESID 9 (M): -1.881 ----- -0.511 -1.180 -0.098 -0.001 RESID 10 (G): 4.202 ----- -1.773 0.208 ----- 0.478 RESID 11 (T): -0.424 -0.977 -0.617 -1.053 0.784 -0.001 RESID 12 (L): 1.139 -0.353 1.613 1.885 -1.738 0.521 RESID 13 (E): -2.096 -0.323 0.476 1.353 -0.744 -0.214 RESID 14 (A): -2.444 -0.191 -0.520 0.679 -0.670 -0.291 RESID 15 (Q): -5.405 -0.153 -0.073 0.307 2.395 -0.513 RESID 16 (T): -0.334 0.224 -1.290 -2.561 0.528 0.225 RESID 17 (Q): 3.576 ----- -0.847 -0.588 -0.555 0.642 RESID 18 (G): 1.621 ----- ----- 0.398 ----- 0.209 RESID 19 (P): ----- -0.025 -0.267 0.766 0.359 ----- RESID 20 (G): -0.196 ----- -1.019 -1.169 ----- 1.070 RESID 21 (S): -3.268 -0.046 0.586 0.227 0.185 -0.020 RESID 22 (M): 3.382 0.522 1.024 -0.914 2.659 0.636 RESID 23 (D): -0.965 0.165 -0.488 -1.547 -0.338 -0.053 RESID 24 (D): 0.323 -0.010 -0.207 0.660 -1.127 0.051 RESID 25 (E): -0.478 0.043 -0.880 -0.343 2.271 -0.442 RESID 26 (L): -4.685 0.350 -1.041 -1.090 1.004 0.135 RESID 27 (Y): 1.723 -0.055 -1.771 -0.483 1.694 0.507 RESID 28 (F): -5.819 0.158 3.637 0.700 -0.877 0.157 RESID 29 (V): -2.000 -0.139 0.255 1.076 -0.520 0.134 RESID 30 (V): -0.908 -0.013 -0.208 -0.972 -0.309 -0.287 RESID 31 (R): 2.939 0.528 ----- -1.911 0.884 -0.049 RESID 32 (N): ----- -0.470 2.120 -2.902 -4.003 ----- RESID 33 (N): -3.353 -0.043 0.606 0.021 0.343 -1.151 RESID 34 (E): -0.571 -0.046 -1.016 -0.541 -0.583 -0.517 RESID 35 (G): -0.825 ----- -0.898 0.102 ----- -0.743 RESID 36 (Q): -0.821 0.640 ----- -0.871 -0.133 0.134 RESID 37 (Y): ----- ----- 1.094 -0.086 2.686 ----- RESID 38 (S): -1.636 0.799 -0.038 0.379 -2.672 0.255 RESID 39 (V): -0.415 0.430 0.727 -0.625 -1.358 -0.118 RESID 40 (W): -0.406 ----- 0.281 0.646 1.584 0.189 RESID 41 (M): 4.155 0.161 0.514 2.020 0.980 0.497 RESID 42 (D): -3.548 -0.026 -0.352 -0.162 -0.585 0.260 RESID 43 (G): 2.031 ----- -0.539 -0.181 ----- -0.139 RESID 44 (R): -2.773 ----- 0.719 0.868 1.300 -0.056 RESID 45 (S): 0.470 -0.110 -0.003 0.650 -0.398 0.253 RESID 46 (L): 0.861 -0.068 ----- 0.347 1.508 0.400 RESID 47 (P): ----- -0.153 -0.659 -0.810 -1.020 ----- RESID 48 (A): -1.653 -0.081 0.441 -0.354 -0.963 -0.105 RESID 49 (G): -1.414 ----- -0.504 0.569 ----- 0.420 RESID 50 (W): -1.484 -0.090 -0.563 -1.037 -0.401 -0.385 RESID 51 (E): 0.927 ----- 0.070 -0.649 0.730 -0.311 RESID 52 (T): -2.123 ----- 0.655 1.685 -0.151 0.035 RESID 53 (V): 5.844 -0.198 1.874 0.678 -1.757 0.249 RESID 54 (G): 6.547 ----- -0.319 -0.015 ----- 0.432 RESID 55 (E): -3.162 -0.010 ----- ----- -1.887 -0.167 RESID 56 (P): ----- 0.291 1.136 -0.135 0.300 ----- RESID 57 (A): -0.748 -0.042 ----- 0.525 -0.481 0.960 RESID 58 (T): -6.415 ----- -0.285 -0.102 0.777 -0.308 RESID 59 (K): 0.614 0.029 -0.529 1.376 -0.064 0.455 RESID 60 (Q): -2.056 -0.076 -0.420 0.090 0.070 -0.051 RESID 61 (Q): ----- -0.031 1.345 0.477 -0.003 -0.047 RESID 62 (C): -1.090 -0.178 -0.199 0.358 -0.639 0.005 RESID 63 (L): 0.064 -0.130 ----- -0.318 0.490 0.236 RESID 64 (Q): -0.460 0.137 0.202 -0.439 -0.183 0.009 RESID 65 (R): 0.267 -0.058 ----- 0.016 -0.273 0.007 RESID 66 (I): ----- -0.608 -0.867 1.438 -0.360 ----- RESID 67 (E): -2.125 -0.220 -0.331 0.503 0.139 -0.718 RESID 68 (Q): 1.487 -0.083 0.503 1.658 0.476 -0.391 RESID 69 (L): 0.858 -0.452 -1.760 0.280 -0.702 0.265 RESID 70 (W): -1.385 ----- -0.140 -2.447 -1.637 -0.291 RESID 71 (T): 1.900 -0.195 -0.300 -0.956 0.959 -0.149 RESID 72 (D): 0.244 0.145 ----- -1.413 0.407 0.165 RESID 74 (V): -4.335 0.069 ----- 0.229 -0.011 -0.200 RESID 75 (P): ----- -0.140 ----- 0.726 -0.123 ----- RESID 76 (A): 2.414 0.060 -1.002 -1.069 0.611 0.111 RESID 77 (S): -0.907 0.105 -1.475 -1.595 0.649 0.101 RESID 78 (V): -2.020 0.202 -0.295 -2.168 0.542 -0.283 RESID 79 (R): 3.053 0.052 ----- -1.739 0.949 0.382 RESID 80 (E): 0.889 ----- ----- ----- 0.943 0.291 RESID 81 (H): ----- 0.083 -2.220 -2.679 0.281 ----- RESID 82 (L): 2.994 0.144 -0.527 -1.842 0.723 -0.150 RESID 83 (N): 2.800 0.126 ----- -1.433 -0.245 0.638 RESID 85 (H): ----- ----- 0.621 1.177 0.599 ----- RESID 86 (S): -0.538 ----- -2.527 1.116 -0.432 0.647 RESID 87 (G): 0.831 ----- ----- -1.786 ----- -0.343 RESID 88 (P): ----- -0.114 0.918 1.042 1.845 ----- RESID 89 (G): -0.493 ----- 0.257 0.731 ----- 0.478 RESID 90 (I): -2.199 0.086 0.311 -1.202 2.058 0.266 RESID 91 (D): -3.947 0.036 0.672 1.034 -1.739 0.046 RESID 92 (Y): 1.683 0.001 0.377 -0.790 0.013 -0.332 RESID 93 (A): 0.072 -0.227 1.710 0.828 -2.207 -0.226 RESID 94 (V): -2.095 -0.033 -0.242 -0.528 2.063 -0.500 DATA CS_STAT_INFO N RMS: 2.557 ppm Count: 73 Average Difference: 0.356 +/- 2.550 ppm DATA CS_STAT_INFO HA RMS: 0.288 ppm Count: 82 Average Difference: -0.042 +/- 0.286 ppm DATA CS_STAT_INFO C RMS: 1.028 ppm Count: 70 Average Difference: 0.056 +/- 1.033 ppm DATA CS_STAT_INFO CA RMS: 1.129 ppm Count: 84 Average Difference: 0.180 +/- 1.121 ppm DATA CS_STAT_INFO CB RMS: 1.217 ppm Count: 77 Average Difference: -0.083 +/- 1.223 ppm DATA CS_STAT_INFO HN RMS: 0.391 ppm Count: 74 Average Difference: -0.046 +/- 0.391 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 3.960 3.960 4.475 -0.515 RESID 2 (A): CA 51.700 51.700 52.177 -0.477 RESID 2 (A): CB 19.700 19.700 19.344 0.356 RESID 8 (H): C 175.200 175.200 174.613 0.587 RESID 8 (H): CA 56.600 56.600 55.741 0.859 RESID 8 (H): CB 30.800 30.800 28.494 2.305 RESID 9 (M): N 121.800 121.800 123.358 -1.558 RESID 9 (M): C 176.400 176.400 176.365 0.035 RESID 9 (M): CA 55.800 55.800 56.533 -0.733 RESID 9 (M): CB 32.800 32.800 33.431 -0.631 RESID 9 (M): H 8.470 8.470 8.287 0.183 RESID 10 (G): N 109.800 109.800 107.140 2.660 RESID 10 (G): C 174.100 174.100 173.197 0.903 RESID 10 (G): CA 45.300 45.300 45.209 0.091 RESID 10 (G): H 8.490 8.490 7.914 0.576 RESID 11 (T): N 113.600 113.600 118.611 -5.011 RESID 11 (T): HA 3.710 3.710 4.589 -0.879 RESID 11 (T): C 174.600 174.600 174.170 0.430 RESID 11 (T): CA 62.400 62.400 61.779 0.621 RESID 11 (T): CB 70.100 70.100 71.504 -1.404 RESID 11 (T): H 8.100 8.100 8.137 -0.037 RESID 12 (L): N 123.900 123.900 123.095 0.805 RESID 12 (L): HA 4.300 4.300 4.466 -0.166 RESID 12 (L): C 177.400 177.400 179.067 -1.667 RESID 12 (L): CA 55.600 55.600 55.125 0.475 RESID 12 (L): CB 42.100 42.100 42.321 -0.221 RESID 12 (L): H 8.350 8.350 8.410 -0.060 RESID 13 (E): N 121.300 121.300 119.384 1.916 RESID 13 (E): HA 4.190 4.190 3.867 0.323 RESID 13 (E): C 176.200 176.200 175.897 0.303 RESID 13 (E): CA 56.900 56.900 57.262 -0.362 RESID 13 (E): CB 30.000 30.000 28.509 1.491 RESID 13 (E): H 8.420 8.420 8.773 -0.353 RESID 14 (A): N 124.100 124.100 119.913 4.187 RESID 14 (A): HA 4.260 4.260 4.463 -0.203 RESID 14 (A): C 177.700 177.700 176.352 1.348 RESID 14 (A): CA 52.700 52.700 52.801 -0.101 RESID 14 (A): CB 19.100 19.100 19.476 -0.376 RESID 14 (A): H 8.260 8.260 8.123 0.137 RESID 15 (Q): N 119.100 119.100 119.629 -0.529 RESID 15 (Q): HA 4.360 4.360 4.746 -0.386 RESID 15 (Q): C 176.200 176.200 174.263 1.937 RESID 15 (Q): CA 55.900 55.900 54.848 1.052 RESID 15 (Q): CB 29.300 29.300 30.846 -1.546 RESID 15 (Q): H 8.340 8.340 8.246 0.094 RESID 16 (T): N 114.600 114.600 112.250 2.350 RESID 16 (T): HA 4.320 4.320 3.381 0.939 RESID 16 (T): C 174.300 174.300 173.511 0.789 RESID 16 (T): CA 61.900 61.900 62.654 -0.754 RESID 16 (T): CB 69.700 69.700 69.749 -0.049 RESID 16 (T): H 8.160 8.160 8.141 0.019 RESID 17 (Q): N 122.200 122.200 118.546 3.654 RESID 17 (Q): C 175.800 175.800 174.086 1.714 RESID 17 (Q): CA 55.900 55.900 55.583 0.317 RESID 17 (Q): CB 29.600 29.600 31.636 -2.036 RESID 17 (Q): H 8.410 8.410 7.594 0.816 RESID 18 (G): N 110.100 110.100 111.859 -1.759 RESID 18 (G): CA 44.600 44.600 43.626 0.974 RESID 18 (G): H 8.340 8.340 8.690 -0.350 RESID 19 (P): HA 4.430 4.430 4.571 -0.141 RESID 19 (P): C 177.500 177.500 175.657 1.843 RESID 19 (P): CA 63.500 63.500 62.380 1.119 RESID 19 (P): CB 32.100 32.100 33.654 -1.554 RESID 20 (G): N 109.600 109.600 107.769 1.831 RESID 20 (G): C 174.000 174.000 173.031 0.969 RESID 20 (G): CA 45.200 45.200 44.939 0.261 RESID 20 (G): H 8.620 8.620 7.934 0.686 RESID 21 (S): N 115.300 115.300 116.860 -1.560 RESID 21 (S): HA 4.460 4.460 4.783 -0.323 RESID 21 (S): C 174.700 174.700 174.538 0.162 RESID 21 (S): CA 58.400 58.400 57.174 1.226 RESID 21 (S): CB 64.000 64.000 65.129 -1.129 RESID 21 (S): H 8.240 8.240 8.529 -0.289 RESID 22 (M): N 122.000 122.000 121.422 0.578 RESID 22 (M): HA 4.530 4.530 4.392 0.138 RESID 22 (M): C 176.000 176.000 174.790 1.210 RESID 22 (M): CA 55.700 55.700 55.758 -0.058 RESID 22 (M): CB 32.600 32.600 32.855 -0.255 RESID 22 (M): H 8.570 8.570 8.492 0.078 RESID 23 (D): N 120.600 120.600 123.081 -2.481 RESID 23 (D): HA 4.630 4.630 4.899 -0.269 RESID 23 (D): C 175.700 175.700 174.220 1.480 RESID 23 (D): CA 54.800 54.800 52.728 2.072 RESID 23 (D): CB 41.000 41.000 44.024 -3.024 RESID 23 (D): H 8.330 8.330 8.297 0.033 RESID 24 (D): N 119.800 119.800 118.923 0.877 RESID 24 (D): HA 4.660 4.660 4.888 -0.228 RESID 24 (D): C 175.800 175.800 175.267 0.533 RESID 24 (D): CA 54.100 54.100 52.797 1.303 RESID 24 (D): CB 41.300 41.300 43.558 -2.258 RESID 24 (D): H 8.250 8.250 8.371 -0.121 RESID 25 (E): N 120.600 120.600 116.732 3.868 RESID 25 (E): HA 4.220 4.220 4.107 0.113 RESID 25 (E): C 175.200 175.200 175.629 -0.429 RESID 25 (E): CA 56.400 56.400 56.490 -0.090 RESID 25 (E): CB 30.500 30.500 29.925 0.575 RESID 25 (E): H 8.190 8.190 8.620 -0.430 RESID 26 (L): N 121.500 121.500 121.684 -0.184 RESID 26 (L): HA 4.540 4.540 4.599 -0.059 RESID 26 (L): C 175.200 175.200 176.926 -1.726 RESID 26 (L): CA 54.000 54.000 55.513 -1.513 RESID 26 (L): CB 43.700 43.700 41.552 2.148 RESID 26 (L): H 8.270 8.270 8.541 -0.271 RESID 27 (Y): N 119.400 119.400 120.079 -0.679 RESID 27 (Y): HA 4.970 4.970 5.136 -0.166 RESID 27 (Y): C 173.100 173.100 174.777 -1.677 RESID 27 (Y): CA 56.700 56.700 57.198 -0.498 RESID 27 (Y): CB 43.900 43.900 43.136 0.764 RESID 27 (Y): H 9.250 9.250 9.000 0.250 RESID 28 (F): N 114.700 114.700 120.677 -5.977 RESID 28 (F): HA 5.070 5.070 4.881 0.189 RESID 28 (F): C 178.100 178.100 174.397 3.703 RESID 28 (F): CA 57.100 57.100 56.397 0.703 RESID 28 (F): CB 42.500 42.500 43.373 -0.874 RESID 28 (F): H 9.510 9.510 9.437 0.073 RESID 29 (V): N 121.100 121.100 122.203 -1.103 RESID 29 (V): HA 4.480 4.480 4.884 -0.404 RESID 29 (V): C 175.200 175.200 174.970 0.230 RESID 29 (V): CA 64.000 64.000 61.950 2.050 RESID 29 (V): CB 31.900 31.900 31.892 0.008 RESID 29 (V): H 9.110 9.110 8.879 0.231 RESID 30 (V): N 119.800 119.800 123.188 -3.388 RESID 30 (V): HA 5.550 5.550 5.448 0.102 RESID 30 (V): C 173.800 173.800 174.382 -0.582 RESID 30 (V): CA 58.000 58.000 59.205 -1.204 RESID 30 (V): CB 36.100 36.100 36.395 -0.295 RESID 30 (V): H 8.890 8.890 9.203 -0.313 RESID 31 (R): N 119.700 119.700 117.633 2.067 RESID 31 (R): HA 5.190 5.190 4.752 0.438 RESID 31 (R): CA 53.500 53.500 55.325 -1.825 RESID 31 (R): CB 34.100 34.100 33.063 1.036 RESID 31 (R): H 8.980 8.980 9.168 -0.188 RESID 32 (N): HA 4.240 4.240 4.539 -0.299 RESID 32 (N): C 176.600 176.600 174.404 2.196 RESID 32 (N): CA 49.700 49.700 52.261 -2.561 RESID 32 (N): CB 36.700 36.700 40.533 -3.833 RESID 33 (N): N 114.800 114.800 119.207 -4.407 RESID 33 (N): HA 4.290 4.290 3.847 0.443 RESID 33 (N): C 175.600 175.600 174.644 0.956 RESID 33 (N): CA 55.500 55.500 54.682 0.818 RESID 33 (N): CB 37.800 37.800 37.548 0.252 RESID 33 (N): H 7.760 7.760 8.470 -0.710 RESID 34 (E): N 116.900 116.900 113.983 2.917 RESID 34 (E): HA 4.310 4.310 4.269 0.041 RESID 34 (E): C 176.200 176.200 176.428 -0.228 RESID 34 (E): CA 55.900 55.900 56.040 -0.140 RESID 34 (E): CB 29.500 29.500 30.783 -1.283 RESID 34 (E): H 7.340 7.340 7.616 -0.276 RESID 35 (G): N 107.000 107.000 107.662 -0.662 RESID 35 (G): C 173.400 173.400 174.143 -0.743 RESID 35 (G): CA 45.400 45.400 45.863 -0.463 RESID 35 (G): H 7.720 7.720 8.530 -0.810 RESID 36 (Q): N 117.700 117.700 119.974 -2.274 RESID 36 (Q): HA 4.280 4.280 4.564 -0.284 RESID 36 (Q): CA 54.500 54.500 55.295 -0.795 RESID 36 (Q): CB 29.500 29.500 30.539 -1.039 RESID 36 (Q): H 7.570 7.570 7.469 0.101 RESID 37 (Y): C 176.300 176.300 175.085 1.215 RESID 37 (Y): CA 57.500 57.500 56.895 0.605 RESID 37 (Y): CB 42.800 42.800 42.800 -0.000 RESID 38 (S): N 114.700 114.700 112.848 1.852 RESID 38 (S): HA 5.770 5.770 4.914 0.856 RESID 38 (S): C 173.100 173.100 173.005 0.095 RESID 38 (S): CA 57.300 57.300 56.538 0.762 RESID 38 (S): CB 64.400 64.400 66.474 -2.074 RESID 38 (S): H 9.230 9.230 9.375 -0.145 RESID 39 (V): N 114.000 114.000 116.024 -2.024 RESID 39 (V): HA 5.700 5.700 5.403 0.297 RESID 39 (V): C 175.200 175.200 175.065 0.135 RESID 39 (V): CA 59.900 59.900 60.866 -0.966 RESID 39 (V): CB 34.800 34.800 34.412 0.388 RESID 39 (V): H 8.430 8.430 8.513 -0.083 RESID 40 (W): N 126.600 126.600 129.307 -2.707 RESID 40 (W): C 174.000 174.000 174.444 -0.444 RESID 40 (W): CA 56.500 56.500 55.610 0.890 RESID 40 (W): CB 35.700 35.700 33.336 2.365 RESID 40 (W): H 9.590 9.590 9.316 0.274 RESID 41 (M): N 127.700 127.700 127.496 0.204 RESID 41 (M): HA 3.470 3.470 2.872 0.598 RESID 41 (M): C 175.000 175.000 174.705 0.295 RESID 41 (M): CA 56.900 56.900 55.525 1.375 RESID 41 (M): CB 33.800 33.800 32.572 1.228 RESID 41 (M): H 7.860 7.860 8.125 -0.265 RESID 42 (D): N 123.400 123.400 127.282 -3.882 RESID 42 (D): HA 4.520 4.520 4.447 0.073 RESID 42 (D): C 176.800 176.800 177.518 -0.718 RESID 42 (D): CA 55.500 55.500 56.021 -0.521 RESID 42 (D): CB 41.500 41.500 41.358 0.143 RESID 42 (D): H 8.290 8.290 7.863 0.427 RESID 43 (G): N 113.300 113.300 111.877 1.423 RESID 43 (G): C 174.000 174.000 173.533 0.467 RESID 43 (G): CA 45.300 45.300 45.149 0.151 RESID 43 (G): H 8.350 8.350 8.653 -0.303 RESID 44 (R): N 119.600 119.600 121.295 -1.695 RESID 44 (R): C 176.600 176.600 175.483 1.117 RESID 44 (R): CA 54.800 54.800 55.131 -0.331 RESID 44 (R): CB 31.500 31.500 32.111 -0.611 RESID 44 (R): H 7.560 7.560 7.737 -0.177 RESID 45 (S): N 121.000 121.000 120.370 0.630 RESID 45 (S): HA 4.310 4.310 4.526 -0.216 RESID 45 (S): C 174.300 174.300 173.642 0.658 RESID 45 (S): CA 59.400 59.400 58.588 0.812 RESID 45 (S): CB 63.200 63.200 64.124 -0.924 RESID 45 (S): H 8.830 8.830 8.567 0.263 RESID 46 (L): N 127.900 127.900 122.912 4.988 RESID 46 (L): HA 3.850 3.850 4.309 -0.459 RESID 46 (L): CA 53.000 53.000 50.869 2.131 RESID 46 (L): CB 42.200 42.200 43.782 -1.582 RESID 46 (L): H 8.610 8.610 8.199 0.411 RESID 47 (P): HA 4.180 4.180 4.435 -0.255 RESID 47 (P): C 175.700 175.700 176.152 -0.452 RESID 47 (P): CA 61.800 61.800 62.086 -0.286 RESID 47 (P): CB 31.100 31.100 32.254 -1.154 RESID 48 (A): N 123.600 123.600 123.861 -0.261 RESID 48 (A): HA 4.100 4.100 4.178 -0.078 RESID 48 (A): C 178.800 178.800 178.403 0.397 RESID 48 (A): CA 53.500 53.500 53.974 -0.474 RESID 48 (A): CB 18.200 18.200 19.062 -0.862 RESID 48 (A): H 8.260 8.260 8.192 0.068 RESID 49 (G): N 110.200 110.200 111.323 -1.123 RESID 49 (G): C 173.800 173.800 174.355 -0.555 RESID 49 (G): CA 45.100 45.100 44.589 0.511 RESID 49 (G): H 8.720 8.720 8.388 0.332 RESID 50 (W): N 119.900 119.900 121.478 -1.578 RESID 50 (W): HA 4.670 4.670 4.806 -0.136 RESID 50 (W): C 174.900 174.900 176.296 -1.396 RESID 50 (W): CA 56.200 56.200 56.535 -0.335 RESID 50 (W): CB 30.400 30.400 30.287 0.113 RESID 50 (W): H 7.640 7.640 7.978 -0.338 RESID 51 (E): N 118.200 118.200 121.429 -3.229 RESID 51 (E): C 175.400 175.400 175.810 -0.410 RESID 51 (E): CA 54.300 54.300 54.769 -0.469 RESID 51 (E): CB 33.600 33.600 33.002 0.598 RESID 51 (E): H 8.650 8.650 9.356 -0.706 RESID 52 (T): N 112.200 112.200 114.654 -2.454 RESID 52 (T): C 174.800 174.800 173.699 1.101 RESID 52 (T): CA 62.000 62.000 61.096 0.904 RESID 52 (T): CB 70.000 70.000 69.104 0.896 RESID 52 (T): H 8.450 8.450 8.418 0.032 RESID 53 (V): N 122.300 122.300 123.742 -1.442 RESID 53 (V): HA 4.270 4.270 4.192 0.078 RESID 53 (V): C 176.200 176.200 174.240 1.960 RESID 53 (V): CA 61.300 61.300 60.749 0.551 RESID 53 (V): CB 33.000 33.000 35.838 -2.838 RESID 53 (V): H 8.800 8.800 8.207 0.593 RESID 54 (G): N 115.400 115.400 110.661 4.739 RESID 54 (G): C 173.100 173.100 172.924 0.176 RESID 54 (G): CA 44.900 44.900 44.986 -0.086 RESID 54 (G): H 8.830 8.830 7.911 0.919 RESID 55 (E): N 119.000 119.000 122.538 -3.538 RESID 55 (E): HA 4.720 4.720 4.853 -0.133 RESID 55 (E): CB 29.600 29.600 31.608 -2.008 RESID 55 (E): H 8.390 8.390 8.761 -0.371 RESID 56 (P): HA 4.420 4.420 4.082 0.338 RESID 56 (P): C 176.200 176.200 175.867 0.333 RESID 56 (P): CA 62.900 62.900 62.581 0.319 RESID 56 (P): CB 31.500 31.500 30.952 0.548 RESID 57 (A): N 124.300 124.300 128.504 -4.204 RESID 57 (A): HA 4.630 4.630 4.600 0.030 RESID 57 (A): CA 51.300 51.300 51.133 0.167 RESID 57 (A): CB 22.200 22.200 21.852 0.348 RESID 57 (A): H 9.580 9.580 8.553 1.027 RESID 58 (T): N 108.700 108.700 115.485 -6.785 RESID 58 (T): C 175.700 175.700 176.567 -0.867 RESID 58 (T): CA 62.200 62.200 62.552 -0.352 RESID 58 (T): CB 70.600 70.600 69.887 0.713 RESID 58 (T): H 8.070 8.070 8.304 -0.234 RESID 59 (K): N 123.400 123.400 126.120 -2.720 RESID 59 (K): HA 3.170 3.170 3.523 -0.353 RESID 59 (K): C 178.100 178.100 178.279 -0.179 RESID 59 (K): CA 61.300 61.300 59.865 1.435 RESID 59 (K): CB 31.700 31.700 31.820 -0.120 RESID 59 (K): H 9.420 9.420 8.478 0.942 RESID 60 (Q): N 114.800 114.800 118.044 -3.244 RESID 60 (Q): HA 3.870 3.870 3.890 -0.020 RESID 60 (Q): C 178.600 178.600 178.228 0.372 RESID 60 (Q): CA 59.200 59.200 59.146 0.054 RESID 60 (Q): CB 28.100 28.100 28.311 -0.211 RESID 60 (Q): H 8.610 8.610 8.327 0.283 RESID 61 (Q): HA 4.030 4.030 4.113 -0.083 RESID 61 (Q): C 179.700 179.700 178.572 1.128 RESID 61 (Q): CA 58.900 58.900 58.152 0.748 RESID 61 (Q): CB 28.700 28.700 28.122 0.578 RESID 61 (Q): H 7.690 7.690 7.960 -0.270 RESID 62 (C): N 118.800 118.800 120.143 -1.343 RESID 62 (C): HA 3.890 3.890 4.141 -0.251 RESID 62 (C): C 176.400 176.400 176.800 -0.400 RESID 62 (C): CA 64.800 64.800 63.874 0.926 RESID 62 (C): CB 27.200 27.200 27.907 -0.707 RESID 62 (C): H 8.460 8.460 8.480 -0.020 RESID 63 (L): N 119.200 119.200 118.764 0.436 RESID 63 (L): HA 3.890 3.890 4.107 -0.217 RESID 63 (L): CA 58.100 58.100 57.912 0.188 RESID 63 (L): CB 40.900 40.900 40.564 0.336 RESID 63 (L): H 8.350 8.350 8.048 0.302 RESID 64 (Q): N 119.000 119.000 119.781 -0.781 RESID 64 (Q): HA 4.030 4.030 3.942 0.089 RESID 64 (Q): C 178.400 178.400 178.201 0.199 RESID 64 (Q): CA 58.600 58.600 59.174 -0.574 RESID 64 (Q): CB 28.300 28.300 28.607 -0.307 RESID 64 (Q): H 7.910 7.910 8.296 -0.386 RESID 65 (R): N 120.000 120.000 120.366 -0.366 RESID 65 (R): HA 4.000 4.000 4.116 -0.116 RESID 65 (R): CA 59.300 59.300 59.630 -0.330 RESID 65 (R): CB 29.900 29.900 30.160 -0.260 RESID 65 (R): H 7.940 7.940 7.987 -0.047 RESID 66 (I): HA 3.370 3.370 4.056 -0.686 RESID 66 (I): C 176.700 176.700 177.597 -0.897 RESID 66 (I): CA 65.500 65.500 64.302 1.198 RESID 66 (I): CB 37.900 37.900 37.816 0.084 RESID 67 (E): N 118.400 118.400 119.957 -1.557 RESID 67 (E): HA 3.950 3.950 4.161 -0.211 RESID 67 (E): C 178.600 178.600 178.854 -0.254 RESID 67 (E): CA 59.300 59.300 58.462 0.839 RESID 67 (E): CB 29.300 29.300 29.042 0.258 RESID 67 (E): H 7.600 7.600 7.835 -0.235 RESID 68 (Q): N 116.400 116.400 116.079 0.321 RESID 68 (Q): HA 4.120 4.120 4.222 -0.102 RESID 68 (Q): C 177.400 177.400 176.952 0.448 RESID 68 (Q): CA 57.600 57.600 56.726 0.874 RESID 68 (Q): CB 28.600 28.600 28.613 -0.013 RESID 68 (Q): H 7.620 7.620 7.981 -0.361 RESID 69 (L): N 120.000 120.000 118.795 1.205 RESID 69 (L): HA 4.090 4.090 4.453 -0.363 RESID 69 (L): C 176.600 176.600 177.578 -0.978 RESID 69 (L): CA 56.800 56.800 56.160 0.640 RESID 69 (L): CB 41.900 41.900 42.505 -0.605 RESID 69 (L): H 7.900 7.900 7.670 0.230 RESID 70 (W): N 119.200 119.200 120.173 -0.973 RESID 70 (W): C 177.100 177.100 177.960 -0.860 RESID 70 (W): CA 58.000 58.000 59.783 -1.783 RESID 70 (W): CB 29.300 29.300 31.541 -2.241 RESID 70 (W): H 8.120 8.120 7.620 0.500 RESID 71 (T): N 114.500 114.500 113.141 1.359 RESID 71 (T): HA 4.160 4.160 4.180 -0.020 RESID 71 (T): C 174.700 174.700 174.653 0.047 RESID 71 (T): CA 63.700 63.700 65.542 -1.842 RESID 71 (T): CB 69.500 69.500 68.294 1.206 RESID 71 (T): H 7.960 7.960 8.371 -0.411 RESID 72 (D): N 120.700 120.700 119.776 0.924 RESID 72 (D): HA 4.560 4.560 4.337 0.223 RESID 72 (D): CA 55.000 55.000 55.824 -0.824 RESID 72 (D): CB 40.800 40.800 40.231 0.569 RESID 72 (D): H 8.140 8.140 8.555 -0.415 RESID 74 (V): N 121.700 121.700 124.414 -2.714 RESID 74 (V): HA 4.340 4.340 4.449 -0.109 RESID 74 (V): CA 60.100 60.100 58.342 1.758 RESID 74 (V): CB 32.500 32.500 33.651 -1.151 RESID 74 (V): H 7.950 7.950 8.221 -0.271 RESID 75 (P): HA 4.380 4.380 4.610 -0.230 RESID 75 (P): CA 63.300 63.300 62.343 0.957 RESID 75 (P): CB 32.200 32.200 32.588 -0.388 RESID 76 (A): N 124.200 124.200 121.299 2.901 RESID 76 (A): HA 4.140 4.140 4.094 0.046 RESID 76 (A): C 178.400 178.400 179.584 -1.184 RESID 76 (A): CA 53.800 53.800 54.655 -0.855 RESID 76 (A): CB 18.700 18.700 18.113 0.587 RESID 76 (A): H 8.600 8.600 8.419 0.181 RESID 77 (S): N 112.900 112.900 114.216 -1.316 RESID 77 (S): HA 4.340 4.340 4.212 0.128 RESID 77 (S): C 175.200 175.200 176.607 -1.407 RESID 77 (S): CA 59.200 59.200 60.774 -1.574 RESID 77 (S): CB 63.200 63.200 62.555 0.645 RESID 77 (S): H 8.310 8.310 8.162 0.148 RESID 78 (V): N 121.700 121.700 122.349 -0.649 RESID 78 (V): HA 4.020 4.020 3.775 0.245 RESID 78 (V): C 176.600 176.600 177.159 -0.559 RESID 78 (V): CA 63.400 63.400 65.190 -1.790 RESID 78 (V): CB 32.300 32.300 31.608 0.692 RESID 78 (V): H 7.810 7.810 7.897 -0.087 RESID 79 (R): N 121.900 121.900 118.556 3.344 RESID 79 (R): HA 4.160 4.160 4.170 -0.010 RESID 79 (R): CA 57.300 57.300 59.304 -2.005 RESID 79 (R): CB 30.500 30.500 30.125 0.375 RESID 79 (R): H 8.100 8.100 8.086 0.014 RESID 80 (E): N 119.600 119.600 118.507 1.093 RESID 80 (E): CB 30.000 30.000 29.110 0.890 RESID 80 (E): H 8.260 8.260 7.602 0.658 RESID 81 (H): HA 4.550 4.550 4.450 0.100 RESID 81 (H): C 175.600 175.600 175.770 -0.170 RESID 81 (H): CA 56.200 56.200 57.398 -1.198 RESID 81 (H): CB 30.400 30.400 30.776 -0.377 RESID 82 (L): N 121.500 121.500 121.049 0.451 RESID 82 (L): HA 4.260 4.260 4.461 -0.201 RESID 82 (L): C 177.200 177.200 175.633 1.567 RESID 82 (L): CA 55.600 55.600 54.945 0.655 RESID 82 (L): CB 42.100 42.100 42.959 -0.859 RESID 82 (L): H 8.120 8.120 7.251 0.869 RESID 83 (N): N 118.300 118.300 121.393 -3.093 RESID 83 (N): HA 4.640 4.640 4.726 -0.086 RESID 83 (N): CA 53.500 53.500 53.268 0.232 RESID 83 (N): CB 38.600 38.600 39.483 -0.884 RESID 83 (N): H 8.400 8.400 8.465 -0.065 RESID 85 (H): C 174.900 174.900 174.085 0.815 RESID 85 (H): CA 56.300 56.300 55.660 0.640 RESID 85 (H): CB 30.600 30.600 27.878 2.722 RESID 86 (S): N 116.700 116.700 115.874 0.826 RESID 86 (S): C 174.100 174.100 174.204 -0.104 RESID 86 (S): CA 58.400 58.400 59.027 -0.627 RESID 86 (S): CB 64.300 64.300 62.399 1.901 RESID 86 (S): H 8.220 8.220 7.871 0.349 RESID 87 (G): N 110.400 110.400 111.868 -1.468 RESID 87 (G): CA 44.500 44.500 43.677 0.823 RESID 87 (G): H 8.310 8.310 8.451 -0.141 RESID 88 (P): HA 4.370 4.370 4.383 -0.013 RESID 88 (P): C 177.400 177.400 177.640 -0.240 RESID 88 (P): CA 63.200 63.200 63.594 -0.394 RESID 88 (P): CB 32.000 32.000 31.917 0.083 RESID 89 (G): N 109.300 109.300 106.468 2.832 RESID 89 (G): C 173.800 173.800 174.124 -0.324 RESID 89 (G): CA 45.200 45.200 44.987 0.213 RESID 89 (G): H 8.500 8.500 8.530 -0.030 RESID 90 (I): N 119.600 119.600 123.782 -4.182 RESID 90 (I): HA 4.080 4.080 3.961 0.119 RESID 90 (I): C 175.400 175.400 174.980 0.420 RESID 90 (I): CA 61.000 61.000 60.945 0.055 RESID 90 (I): CB 38.900 38.900 38.357 0.543 RESID 90 (I): H 7.910 7.910 7.702 0.208 RESID 91 (D): N 123.400 123.400 124.946 -1.546 RESID 91 (D): HA 4.570 4.570 4.427 0.143 RESID 91 (D): C 175.700 175.700 174.185 1.515 RESID 91 (D): CA 53.900 53.900 53.498 0.402 RESID 91 (D): CB 41.100 41.100 41.544 -0.444 RESID 91 (D): H 8.350 8.350 8.156 0.194 RESID 92 (Y): N 120.800 120.800 119.439 1.361 RESID 92 (Y): HA 4.460 4.460 4.568 -0.108 RESID 92 (Y): C 175.200 175.200 174.812 0.388 RESID 92 (Y): CA 58.000 58.000 56.275 1.725 RESID 92 (Y): CB 38.600 38.600 40.343 -1.743 RESID 92 (Y): H 8.050 8.050 7.877 0.173 RESID 93 (A): N 124.700 124.700 122.403 2.297 RESID 93 (A): HA 4.300 4.300 4.449 -0.149 RESID 93 (A): C 177.100 177.100 177.380 -0.280 RESID 93 (A): CA 52.400 52.400 51.961 0.439 RESID 93 (A): CB 19.300 19.300 20.066 -0.766 RESID 93 (A): H 8.170 8.170 8.328 -0.158 RESID 94 (V): N 119.400 119.400 118.991 0.409 RESID 94 (V): HA 4.050 4.050 3.933 0.117 RESID 94 (V): C 175.100 175.100 175.537 -0.437 RESID 94 (V): CA 62.400 62.400 61.597 0.803 RESID 94 (V): CB 32.300 32.300 31.819 0.481 RESID 94 (V): H 8.000 8.000 8.608 -0.608 N HA C CA CB H RESID 8 (H): ----- ----- 0.587 0.859 2.305 ----- RESID 9 (M): -1.558 ----- 0.035 -0.733 -0.631 0.183 RESID 10 (G): 2.660 ----- 0.903 0.091 ----- 0.576 RESID 11 (T): -5.011 -0.879 0.430 0.621 -1.404 -0.037 RESID 12 (L): 0.805 -0.166 -1.667 0.475 -0.221 -0.060 RESID 13 (E): 1.916 0.323 0.303 -0.362 1.491 -0.353 RESID 14 (A): 4.187 -0.203 1.348 -0.101 -0.376 0.137 RESID 15 (Q): -0.529 -0.386 1.937 1.052 -1.546 0.094 RESID 16 (T): 2.350 0.939 0.789 -0.754 -0.049 0.019 RESID 17 (Q): 3.654 ----- 1.714 0.317 -2.036 0.816 RESID 18 (G): -1.759 ----- ----- 0.974 ----- -0.350 RESID 19 (P): ----- -0.141 1.843 1.119 -1.554 ----- RESID 20 (G): 1.831 ----- 0.969 0.261 ----- 0.686 RESID 21 (S): -1.560 -0.323 0.162 1.226 -1.129 -0.289 RESID 22 (M): 0.578 0.138 1.210 -0.058 -0.255 0.078 RESID 23 (D): -2.481 -0.269 1.480 2.072 -3.024 0.033 RESID 24 (D): 0.877 -0.228 0.533 1.303 -2.258 -0.121 RESID 25 (E): 3.868 0.113 -0.429 -0.090 0.575 -0.430 RESID 26 (L): -0.184 -0.059 -1.726 -1.513 2.148 -0.271 RESID 27 (Y): -0.679 -0.166 -1.677 -0.498 0.764 0.250 RESID 28 (F): -5.977 0.189 3.703 0.703 -0.874 0.073 RESID 29 (V): -1.103 -0.404 0.230 2.050 0.008 0.231 RESID 30 (V): -3.388 0.102 -0.582 -1.204 -0.295 -0.313 RESID 31 (R): 2.067 0.438 ----- -1.825 1.036 -0.188 RESID 32 (N): ----- -0.299 2.196 -2.561 -3.833 ----- RESID 33 (N): -4.407 0.443 0.956 0.818 0.252 -0.710 RESID 34 (E): 2.917 0.041 -0.228 -0.140 -1.283 -0.276 RESID 35 (G): -0.662 ----- -0.743 -0.463 ----- -0.810 RESID 36 (Q): -2.274 -0.284 ----- -0.795 -1.039 0.101 RESID 37 (Y): ----- ----- 1.215 0.605 -0.000 ----- RESID 38 (S): 1.852 0.856 0.095 0.762 -2.074 -0.145 RESID 39 (V): -2.024 0.297 0.135 -0.966 0.388 -0.083 RESID 40 (W): -2.707 ----- -0.444 0.890 2.365 0.274 RESID 41 (M): 0.204 0.598 0.295 1.375 1.228 -0.265 RESID 42 (D): -3.882 0.073 -0.718 -0.521 0.143 0.427 RESID 43 (G): 1.423 ----- 0.467 0.151 ----- -0.303 RESID 44 (R): -1.695 ----- 1.117 -0.331 -0.611 -0.177 RESID 45 (S): 0.630 -0.216 0.658 0.812 -0.924 0.263 RESID 46 (L): 4.988 -0.459 ----- 2.131 -1.582 0.411 RESID 47 (P): ----- -0.255 -0.452 -0.286 -1.154 ----- RESID 48 (A): -0.261 -0.078 0.397 -0.474 -0.862 0.068 RESID 49 (G): -1.123 ----- -0.555 0.511 ----- 0.332 RESID 50 (W): -1.578 -0.136 -1.396 -0.335 0.113 -0.338 RESID 51 (E): -3.229 ----- -0.410 -0.469 0.598 -0.706 RESID 52 (T): -2.454 ----- 1.101 0.904 0.896 0.032 RESID 53 (V): -1.442 0.078 1.960 0.551 -2.838 0.593 RESID 54 (G): 4.739 ----- 0.176 -0.086 ----- 0.919 RESID 55 (E): -3.538 -0.133 ----- ----- -2.008 -0.371 RESID 56 (P): ----- 0.338 0.333 0.319 0.548 ----- RESID 57 (A): -4.204 0.030 ----- 0.167 0.348 1.027 RESID 58 (T): -6.785 ----- -0.867 -0.352 0.713 -0.234 RESID 59 (K): -2.720 -0.353 -0.179 1.435 -0.120 0.942 RESID 60 (Q): -3.244 -0.020 0.372 0.054 -0.211 0.283 RESID 61 (Q): ----- -0.083 1.128 0.748 0.578 -0.270 RESID 62 (C): -1.343 -0.251 -0.400 0.926 -0.707 -0.020 RESID 63 (L): 0.436 -0.217 ----- 0.188 0.336 0.302 RESID 64 (Q): -0.781 0.089 0.199 -0.574 -0.307 -0.386 RESID 65 (R): -0.366 -0.116 ----- -0.330 -0.260 -0.047 RESID 66 (I): ----- -0.686 -0.897 1.198 0.084 ----- RESID 67 (E): -1.557 -0.211 -0.254 0.839 0.258 -0.235 RESID 68 (Q): 0.321 -0.102 0.448 0.874 -0.013 -0.361 RESID 69 (L): 1.205 -0.363 -0.978 0.640 -0.605 0.230 RESID 70 (W): -0.973 ----- -0.860 -1.783 -2.241 0.500 RESID 71 (T): 1.359 -0.020 0.047 -1.842 1.206 -0.411 RESID 72 (D): 0.924 0.223 ----- -0.824 0.569 -0.415 RESID 74 (V): -2.714 -0.109 ----- 1.758 -1.151 -0.271 RESID 75 (P): ----- -0.230 ----- 0.957 -0.388 ----- RESID 76 (A): 2.901 0.046 -1.184 -0.855 0.587 0.181 RESID 77 (S): -1.316 0.128 -1.407 -1.574 0.645 0.148 RESID 78 (V): -0.649 0.245 -0.559 -1.790 0.692 -0.087 RESID 79 (R): 3.344 -0.010 ----- -2.005 0.375 0.014 RESID 80 (E): 1.093 ----- ----- ----- 0.890 0.658 RESID 81 (H): ----- 0.100 -0.170 -1.198 -0.377 ----- RESID 82 (L): 0.451 -0.201 1.567 0.655 -0.859 0.869 RESID 83 (N): -3.093 -0.086 ----- 0.232 -0.884 -0.065 RESID 85 (H): ----- ----- 0.815 0.640 2.722 ----- RESID 86 (S): 0.826 ----- -0.104 -0.627 1.901 0.349 RESID 87 (G): -1.468 ----- ----- 0.823 ----- -0.141 RESID 88 (P): ----- -0.013 -0.240 -0.394 0.083 ----- RESID 89 (G): 2.832 ----- -0.324 0.213 ----- -0.030 RESID 90 (I): -4.182 0.119 0.420 0.055 0.543 0.208 RESID 91 (D): -1.546 0.143 1.515 0.402 -0.444 0.194 RESID 92 (Y): 1.361 -0.108 0.388 1.725 -1.743 0.173 RESID 93 (A): 2.297 -0.149 -0.280 0.439 -0.766 -0.158 RESID 94 (V): 0.409 0.117 -0.437 0.803 0.481 -0.608 DATA CS_STAT_INFO N RMS: 2.567 ppm Count: 73 Average Difference: 0.427 +/- 2.549 ppm DATA CS_STAT_INFO HA RMS: 0.316 ppm Count: 82 Average Difference: 0.010 +/- 0.318 ppm DATA CS_STAT_INFO C RMS: 1.037 ppm Count: 70 Average Difference: -0.229 +/- 1.019 ppm DATA CS_STAT_INFO CA RMS: 0.993 ppm Count: 84 Average Difference: -0.113 +/- 0.993 ppm DATA CS_STAT_INFO CB RMS: 1.250 ppm Count: 77 Average Difference: 0.217 +/- 1.239 ppm DATA CS_STAT_INFO HN RMS: 0.396 ppm Count: 74 Average Difference: -0.032 +/- 0.398 ppm