For BMRB entry 17818: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 8 (H): CA 54.700 54.700 56.751 -2.051 RESID 8 (H): CB 31.200 31.200 29.495 1.705 RESID 9 (M): N 120.000 120.000 124.055 -4.055 RESID 9 (M): HA 4.280 4.280 4.141 0.139 RESID 9 (M): CA 55.500 55.500 55.684 -0.184 RESID 9 (M): CB 32.500 32.500 33.924 -1.424 RESID 9 (M): H 8.110 8.110 7.937 0.173 RESID 10 (G): N 109.800 109.800 104.982 4.818 RESID 10 (G): CA 45.300 45.300 44.739 0.561 RESID 10 (G): H 8.440 8.440 7.950 0.490 RESID 11 (T): N 113.600 113.600 114.052 -0.452 RESID 11 (T): HA 4.330 4.330 4.589 -0.259 RESID 11 (T): CA 62.000 62.000 61.747 0.253 RESID 11 (T): CB 69.900 69.900 69.741 0.159 RESID 11 (T): H 8.070 8.070 8.155 -0.085 RESID 12 (L): N 124.200 124.200 123.454 0.746 RESID 12 (L): HA 4.320 4.320 4.234 0.086 RESID 12 (L): CA 55.500 55.500 56.079 -0.579 RESID 12 (L): CB 42.100 42.100 42.374 -0.274 RESID 12 (L): H 8.380 8.380 8.403 -0.023 RESID 13 (E): N 121.600 121.600 118.583 3.017 RESID 13 (E): HA 4.200 4.200 4.426 -0.226 RESID 13 (E): CA 56.900 56.900 55.646 1.254 RESID 13 (E): CB 30.000 30.000 30.250 -0.250 RESID 13 (E): H 8.430 8.430 7.822 0.608 RESID 14 (A): N 124.400 124.400 127.141 -2.741 RESID 14 (A): HA 4.270 4.270 4.283 -0.013 RESID 14 (A): CA 52.700 52.700 53.078 -0.378 RESID 14 (A): CB 19.100 19.100 19.515 -0.414 RESID 14 (A): H 8.290 8.290 8.444 -0.154 RESID 15 (Q): N 119.100 119.100 116.022 3.078 RESID 15 (Q): HA 4.390 4.390 4.077 0.313 RESID 15 (Q): CA 56.000 56.000 55.648 0.352 RESID 15 (Q): CB 29.400 29.400 27.367 2.033 RESID 15 (Q): H 8.370 8.370 8.314 0.056 RESID 16 (T): N 114.900 114.900 110.062 4.838 RESID 16 (T): CA 62.100 62.100 62.700 -0.600 RESID 16 (T): CB 69.800 69.800 68.412 1.388 RESID 16 (T): H 8.200 8.200 8.082 0.118 RESID 17 (Q): N 122.200 122.200 121.293 0.907 RESID 17 (Q): HA 4.430 4.430 4.135 0.295 RESID 17 (Q): CA 55.600 55.600 56.766 -1.166 RESID 17 (Q): CB 29.700 29.700 29.356 0.344 RESID 17 (Q): H 8.420 8.420 8.178 0.242 RESID 18 (G): N 110.100 110.100 112.992 -2.892 RESID 18 (G): CA 44.600 44.600 45.215 -0.615 RESID 18 (G): H 8.360 8.360 8.162 0.198 RESID 19 (P): HA 4.440 4.440 4.462 -0.022 RESID 19 (P): CA 63.600 63.600 63.434 0.166 RESID 19 (P): CB 32.000 32.000 32.058 -0.058 RESID 20 (G): N 109.400 109.400 107.684 1.716 RESID 20 (G): CA 45.300 45.300 44.537 0.763 RESID 20 (G): H 8.630 8.630 7.654 0.976 RESID 21 (S): N 115.400 115.400 117.013 -1.613 RESID 21 (S): CA 63.800 63.800 58.878 4.922 RESID 21 (S): CB 69.800 69.800 63.420 6.380 RESID 21 (S): H 4.180 4.180 8.383 -4.203 RESID 22 (M): N 121.900 121.900 126.127 -4.227 RESID 22 (M): CA 55.500 55.500 55.202 0.298 RESID 22 (M): CB 32.800 32.800 29.474 3.326 RESID 22 (M): H 8.440 8.440 8.889 -0.449 RESID 23 (S): N 116.600 116.600 116.365 0.235 RESID 23 (S): HA 4.400 4.400 4.788 -0.388 RESID 23 (S): CA 58.300 58.300 57.099 1.201 RESID 23 (S): CB 63.700 63.700 65.569 -1.869 RESID 23 (S): H 8.290 8.290 8.381 -0.091 RESID 24 (A): N 125.700 125.700 125.495 0.205 RESID 24 (A): HA 4.290 4.290 4.098 0.192 RESID 24 (A): CA 52.100 52.100 52.445 -0.345 RESID 24 (A): CB 19.300 19.300 17.615 1.685 RESID 24 (A): H 8.200 8.200 8.331 -0.131 RESID 25 (Q): N 118.300 118.300 122.781 -4.481 RESID 25 (Q): HA 4.510 4.510 4.340 0.170 RESID 25 (Q): CA 54.200 54.200 55.249 -1.049 RESID 25 (Q): CB 31.300 31.300 30.073 1.227 RESID 25 (Q): H 8.280 8.280 7.914 0.366 RESID 26 (L): N 122.100 122.100 124.557 -2.457 RESID 26 (L): HA 4.460 4.460 4.556 -0.096 RESID 26 (L): CA 55.300 55.300 54.663 0.637 RESID 26 (L): CB 43.500 43.500 43.960 -0.460 RESID 26 (L): H 8.480 8.480 8.357 0.123 RESID 27 (E): N 125.300 125.300 125.063 0.237 RESID 27 (E): CA 55.300 55.300 54.434 0.866 RESID 27 (E): CB 32.400 32.400 32.286 0.114 RESID 27 (E): H 8.240 8.240 8.276 -0.036 RESID 28 (K): N 125.000 125.000 122.121 2.879 RESID 28 (K): HA 4.610 4.610 5.475 -0.865 RESID 28 (K): CA 54.500 54.500 54.731 -0.231 RESID 28 (K): CB 35.700 35.700 33.653 2.047 RESID 28 (K): H 8.810 8.810 8.484 0.326 RESID 29 (K): N 128.100 128.100 125.924 2.176 RESID 29 (K): HA 5.030 5.030 4.531 0.499 RESID 29 (K): CA 55.000 55.000 55.044 -0.044 RESID 29 (K): CB 36.200 36.200 34.414 1.786 RESID 29 (K): H 8.850 8.850 8.642 0.208 RESID 30 (V): N 127.200 127.200 126.930 0.270 RESID 30 (V): HA 3.660 3.660 4.050 -0.390 RESID 30 (V): CA 64.800 64.800 63.136 1.664 RESID 30 (V): CB 31.600 31.600 32.093 -0.493 RESID 30 (V): H 9.170 9.170 8.888 0.282 RESID 31 (L): N 129.800 129.800 130.527 -0.727 RESID 31 (L): HA 4.440 4.440 4.478 -0.038 RESID 31 (L): CA 56.000 56.000 56.171 -0.171 RESID 31 (L): CB 41.800 41.800 42.377 -0.577 RESID 31 (L): H 9.020 9.020 8.802 0.218 RESID 32 (T): N 115.700 115.700 113.949 1.751 RESID 32 (T): CA 59.300 59.300 60.641 -1.341 RESID 32 (T): CB 72.500 72.500 70.496 2.005 RESID 32 (T): H 8.220 8.220 8.015 0.205 RESID 33 (P): HA 4.290 4.290 4.696 -0.406 RESID 33 (P): CA 63.000 63.000 62.095 0.905 RESID 33 (P): CB 32.400 32.400 32.703 -0.303 RESID 34 (G): N 109.400 109.400 109.387 0.013 RESID 34 (G): CA 44.200 44.200 43.368 0.832 RESID 34 (G): H 9.010 9.010 7.850 1.160 RESID 35 (D): N 119.400 119.400 120.892 -1.492 RESID 35 (D): HA 4.330 4.330 4.309 0.021 RESID 35 (D): CA 54.700 54.700 57.724 -3.025 RESID 35 (D): CB 39.400 39.400 41.037 -1.637 RESID 35 (D): H 8.370 8.370 8.362 0.008 RESID 36 (G): N 107.900 107.900 106.706 1.194 RESID 36 (G): CA 46.000 46.000 46.334 -0.334 RESID 36 (G): H 8.750 8.750 8.460 0.290 RESID 37 (V): N 116.200 116.200 115.764 0.436 RESID 37 (V): HA 4.500 4.500 4.141 0.359 RESID 37 (V): CA 62.500 62.500 63.888 -1.388 RESID 37 (V): CB 35.900 35.900 31.601 4.300 RESID 37 (V): H 8.590 8.590 7.296 1.294 RESID 38 (T): N 126.400 126.400 113.847 12.553 RESID 38 (T): HA 4.210 4.210 4.220 -0.010 RESID 38 (T): CA 63.300 63.300 62.541 0.759 RESID 38 (T): CB 65.800 65.800 69.258 -3.458 RESID 38 (T): H 10.650 10.650 7.888 2.762 RESID 39 (K): N 127.000 127.000 123.885 3.115 RESID 39 (K): CA 53.400 53.400 53.288 0.112 RESID 39 (K): CB 33.200 33.200 33.578 -0.378 RESID 39 (K): H 8.390 8.390 8.248 0.142 RESID 40 (P): CA 62.200 62.200 62.859 -0.659 RESID 40 (P): CB 33.300 33.300 32.184 1.116 RESID 41 (Q): N 120.900 120.900 120.993 -0.093 RESID 41 (Q): HA 4.460 4.460 4.560 -0.100 RESID 41 (Q): CA 53.700 53.700 53.887 -0.187 RESID 41 (Q): CB 31.500 31.500 30.765 0.735 RESID 41 (Q): H 8.750 8.750 8.263 0.487 RESID 42 (A): N 125.700 125.700 124.127 1.573 RESID 42 (A): HA 3.780 3.780 4.189 -0.409 RESID 42 (A): CA 53.400 53.400 52.301 1.099 RESID 42 (A): CB 17.800 17.800 19.181 -1.381 RESID 42 (A): H 8.550 8.550 8.546 0.004 RESID 43 (G): N 109.700 109.700 107.255 2.445 RESID 43 (G): CA 45.200 45.200 45.274 -0.074 RESID 43 (G): H 8.970 8.970 8.831 0.139 RESID 44 (K): N 120.300 120.300 122.046 -1.746 RESID 44 (K): HA 4.670 4.670 4.522 0.148 RESID 44 (K): CA 53.800 53.800 54.102 -0.302 RESID 44 (K): CB 34.100 34.100 33.736 0.364 RESID 44 (K): H 7.920 7.920 7.394 0.526 RESID 45 (K): N 120.800 120.800 123.438 -2.638 RESID 45 (K): HA 4.520 4.520 4.278 0.242 RESID 45 (K): CA 56.300 56.300 55.680 0.620 RESID 45 (K): CB 32.900 32.900 31.941 0.959 RESID 45 (K): H 8.340 8.340 8.544 -0.204 RESID 46 (V): N 117.600 117.600 123.312 -5.712 RESID 46 (V): HA 4.560 4.560 4.727 -0.167 RESID 46 (V): CA 58.900 58.900 59.240 -0.340 RESID 46 (V): CB 33.900 33.900 33.983 -0.083 RESID 46 (V): H 8.560 8.560 8.567 -0.007 RESID 47 (T): N 115.600 115.600 121.866 -6.266 RESID 47 (T): HA 5.100 5.100 4.923 0.177 RESID 47 (T): CA 61.600 61.600 62.481 -0.881 RESID 47 (T): CB 69.800 69.800 68.810 0.990 RESID 47 (T): H 8.130 8.130 8.548 -0.418 RESID 48 (V): N 118.100 118.100 122.193 -4.093 RESID 48 (V): HA 5.790 5.790 5.282 0.508 RESID 48 (V): CA 58.000 58.000 58.373 -0.373 RESID 48 (V): CB 35.500 35.500 35.398 0.102 RESID 48 (V): H 9.740 9.740 9.044 0.696 RESID 49 (H): N 119.000 119.000 117.170 1.830 RESID 49 (H): HA 5.810 5.810 4.890 0.920 RESID 49 (H): CA 54.600 54.600 54.279 0.321 RESID 49 (H): CB 35.600 35.600 33.715 1.885 RESID 49 (H): H 8.630 8.630 8.296 0.334 RESID 50 (Y): N 116.800 116.800 120.629 -3.829 RESID 50 (Y): HA 6.230 6.230 5.700 0.530 RESID 50 (Y): CA 56.000 56.000 56.221 -0.221 RESID 50 (Y): CB 43.500 43.500 42.317 1.183 RESID 50 (Y): H 9.870 9.870 9.017 0.853 RESID 51 (D): N 120.400 120.400 121.351 -0.951 RESID 51 (D): HA 4.950 4.950 4.968 -0.018 RESID 51 (D): CA 54.400 54.400 53.619 0.781 RESID 51 (D): CB 44.900 44.900 45.074 -0.174 RESID 51 (D): H 8.840 8.840 8.851 -0.011 RESID 52 (G): N 112.500 112.500 110.047 2.453 RESID 52 (G): CA 45.300 45.300 45.002 0.298 RESID 52 (G): H 9.130 9.130 8.705 0.425 RESID 53 (R): N 125.200 125.200 124.535 0.665 RESID 53 (R): HA 5.030 5.030 4.656 0.374 RESID 53 (R): CA 53.900 53.900 55.123 -1.223 RESID 53 (R): CB 34.800 34.800 34.666 0.134 RESID 53 (R): H 9.370 9.370 8.574 0.796 RESID 54 (F): N 119.400 119.400 122.505 -3.105 RESID 54 (F): HA 4.240 4.240 4.951 -0.711 RESID 54 (F): CA 57.300 57.300 56.194 1.106 RESID 54 (F): CB 37.700 37.700 38.952 -1.252 RESID 54 (F): H 8.770 8.770 8.600 0.170 RESID 55 (P): HA 4.280 4.280 4.218 0.062 RESID 55 (P): CA 65.700 65.700 65.138 0.562 RESID 55 (P): CB 31.800 31.800 31.782 0.018 RESID 56 (D): N 113.600 113.600 117.759 -4.159 RESID 56 (D): HA 4.470 4.470 4.457 0.013 RESID 56 (D): CA 53.900 53.900 54.915 -1.015 RESID 56 (D): CB 39.800 39.800 41.258 -1.458 RESID 56 (D): H 7.780 7.780 8.121 -0.341 RESID 57 (G): N 108.700 108.700 106.639 2.061 RESID 57 (G): CA 44.900 44.900 44.652 0.248 RESID 57 (G): H 8.440 8.440 8.052 0.388 RESID 58 (K): N 122.800 122.800 124.845 -2.045 RESID 58 (K): HA 4.250 4.250 4.213 0.037 RESID 58 (K): CA 57.500 57.500 56.621 0.879 RESID 58 (K): CB 32.600 32.600 32.849 -0.249 RESID 58 (K): H 8.230 8.230 7.852 0.378 RESID 59 (Q): N 125.800 125.800 124.034 1.766 RESID 59 (Q): HA 4.450 4.450 4.345 0.105 RESID 59 (Q): CA 56.300 56.300 56.088 0.212 RESID 59 (Q): CB 30.900 30.900 29.308 1.592 RESID 59 (Q): H 8.810 8.810 8.409 0.401 RESID 60 (F): N 121.200 121.200 124.320 -3.120 RESID 60 (F): HA 5.100 5.100 4.544 0.556 RESID 60 (F): CA 56.500 56.500 60.249 -3.749 RESID 60 (F): CB 40.900 40.900 39.925 0.975 RESID 60 (F): H 8.340 8.340 8.457 -0.117 RESID 61 (D): N 119.100 119.100 117.639 1.461 RESID 61 (D): CA 54.700 54.700 54.045 0.655 RESID 61 (D): CB 44.200 44.200 42.585 1.615 RESID 61 (D): H 7.030 7.030 7.759 -0.729 RESID 62 (S): N 117.400 117.400 121.058 -3.658 RESID 62 (S): CA 57.000 57.000 58.149 -1.149 RESID 62 (S): CB 64.800 64.800 63.096 1.704 RESID 62 (S): H 8.100 8.100 8.598 -0.498 RESID 63 (S): N 123.600 123.600 121.889 1.711 RESID 63 (S): HA 4.200 4.200 4.416 -0.216 RESID 63 (S): CA 61.300 61.300 60.412 0.888 RESID 63 (S): CB 61.300 61.300 63.154 -1.854 RESID 63 (S): H 8.070 8.070 8.478 -0.408 RESID 64 (R): N 124.000 124.000 121.512 2.488 RESID 64 (R): HA 3.620 3.620 4.189 -0.569 RESID 64 (R): CA 59.300 59.300 59.075 0.225 RESID 64 (R): CB 28.800 28.800 29.009 -0.209 RESID 64 (R): H 8.810 8.810 8.813 -0.003 RESID 65 (S): N 114.600 114.600 116.090 -1.490 RESID 65 (S): HA 4.190 4.190 4.377 -0.187 RESID 65 (S): CA 60.700 60.700 60.342 0.358 RESID 65 (S): CB 62.700 62.700 63.026 -0.326 RESID 65 (S): H 7.800 7.800 7.919 -0.119 RESID 66 (R): N 118.000 118.000 118.509 -0.509 RESID 66 (R): HA 4.420 4.420 4.342 0.078 RESID 66 (R): CA 57.100 57.100 55.991 1.109 RESID 66 (R): CB 31.500 31.500 30.379 1.121 RESID 66 (R): H 7.110 7.110 7.268 -0.158 RESID 67 (G): N 106.700 106.700 108.024 -1.324 RESID 67 (G): CA 45.800 45.800 45.914 -0.115 RESID 67 (G): H 7.800 7.800 7.828 -0.028 RESID 68 (K): N 117.600 117.600 120.802 -3.202 RESID 68 (K): HA 5.010 5.010 4.686 0.324 RESID 68 (K): CA 53.100 53.100 53.085 0.015 RESID 68 (K): CB 34.900 34.900 33.884 1.016 RESID 68 (K): H 7.440 7.440 7.611 -0.171 RESID 69 (P): HA 4.060 4.060 4.584 -0.524 RESID 69 (P): CA 62.700 62.700 62.095 0.605 RESID 69 (P): CB 32.300 32.300 32.340 -0.040 RESID 70 (F): N 123.200 123.200 126.573 -3.373 RESID 70 (F): HA 5.040 5.040 4.795 0.245 RESID 70 (F): CA 57.100 57.100 57.005 0.095 RESID 70 (F): CB 42.900 42.900 42.214 0.686 RESID 70 (F): H 9.180 9.180 8.795 0.385 RESID 71 (Q): N 126.000 126.000 121.151 4.849 RESID 71 (Q): HA 5.750 5.750 5.387 0.363 RESID 71 (Q): CA 53.300 53.300 54.096 -0.796 RESID 71 (Q): CB 32.900 32.900 32.205 0.695 RESID 71 (Q): H 8.020 8.020 7.241 0.779 RESID 72 (F): N 116.800 116.800 118.663 -1.863 RESID 72 (F): HA 4.700 4.700 4.859 -0.159 RESID 72 (F): CA 55.500 55.500 56.680 -1.180 RESID 72 (F): CB 40.900 40.900 40.983 -0.083 RESID 72 (F): H 8.110 8.110 8.855 -0.745 RESID 73 (T): N 118.800 118.800 118.961 -0.161 RESID 73 (T): HA 3.960 3.960 4.458 -0.498 RESID 73 (T): CA 62.600 62.600 63.693 -1.093 RESID 73 (T): CB 67.500 67.500 68.449 -0.949 RESID 73 (T): H 9.080 9.080 8.657 0.423 RESID 74 (L): N 132.500 132.500 129.665 2.835 RESID 74 (L): HA 4.140 4.140 3.998 0.142 RESID 74 (L): CA 56.800 56.800 55.946 0.854 RESID 74 (L): CB 41.800 41.800 42.421 -0.621 RESID 74 (L): H 8.220 8.220 8.343 -0.123 RESID 75 (G): N 118.100 118.100 113.860 4.240 RESID 75 (G): CA 46.200 46.200 44.928 1.272 RESID 75 (G): H 9.850 9.850 8.628 1.222 RESID 76 (A): N 120.600 120.600 124.059 -3.459 RESID 76 (A): HA 4.500 4.500 4.682 -0.182 RESID 76 (A): CA 51.900 51.900 50.821 1.079 RESID 76 (A): CB 20.200 20.200 20.244 -0.044 RESID 76 (A): H 7.550 7.550 7.689 -0.139 RESID 77 (G): N 110.500 110.500 106.212 4.288 RESID 77 (G): CA 46.400 46.400 45.309 1.091 RESID 77 (G): H 8.790 8.790 8.571 0.219 RESID 78 (E): N 119.400 119.400 120.014 -0.614 RESID 78 (E): HA 4.150 4.150 4.228 -0.078 RESID 78 (E): CA 57.200 57.200 57.718 -0.517 RESID 78 (E): CB 30.900 30.900 29.828 1.072 RESID 78 (E): H 9.240 9.240 8.047 1.193 RESID 79 (V): N 108.600 108.600 113.623 -5.023 RESID 79 (V): HA 4.220 4.220 4.541 -0.321 RESID 79 (V): CA 57.300 57.300 60.041 -2.741 RESID 79 (V): CB 35.400 35.400 34.130 1.270 RESID 79 (V): H 6.760 6.760 7.477 -0.717 RESID 80 (I): N 111.800 111.800 114.743 -2.943 RESID 80 (I): HA 3.800 3.800 4.062 -0.262 RESID 80 (I): CA 61.800 61.800 61.331 0.469 RESID 80 (I): CB 38.000 38.000 38.632 -0.632 RESID 80 (I): H 7.300 7.300 8.093 -0.793 RESID 81 (K): N 124.700 124.700 125.468 -0.768 RESID 81 (K): HA 4.160 4.160 3.952 0.208 RESID 81 (K): CA 59.700 59.700 59.023 0.677 RESID 81 (K): CB 32.800 32.800 31.946 0.854 RESID 81 (K): H 8.880 8.880 8.900 -0.020 RESID 82 (G): N 101.700 101.700 106.718 -5.018 RESID 82 (G): CA 47.300 47.300 47.187 0.113 RESID 82 (G): H 9.580 9.580 8.494 1.086 RESID 83 (W): N 119.300 119.300 121.933 -2.633 RESID 83 (W): HA 4.010 4.010 4.359 -0.349 RESID 83 (W): CA 59.300 59.300 58.178 1.122 RESID 83 (W): CB 29.100 29.100 28.709 0.391 RESID 83 (W): H 7.450 7.450 7.374 0.076 RESID 84 (D): N 120.900 120.900 120.585 0.315 RESID 84 (D): HA 4.000 4.000 4.419 -0.419 RESID 84 (D): CA 58.200 58.200 58.272 -0.072 RESID 84 (D): CB 41.000 41.000 40.933 0.067 RESID 84 (D): H 7.120 7.120 8.454 -1.334 RESID 85 (Q): N 114.500 114.500 119.271 -4.771 RESID 85 (Q): HA 4.000 4.000 4.068 -0.068 RESID 85 (Q): CA 58.200 58.200 58.645 -0.445 RESID 85 (Q): CB 28.900 28.900 28.909 -0.009 RESID 85 (Q): H 8.360 8.360 8.414 -0.054 RESID 86 (G): N 106.300 106.300 107.874 -1.574 RESID 86 (G): CA 47.700 47.700 46.630 1.070 RESID 86 (G): H 7.960 7.960 7.950 0.010 RESID 87 (V): N 125.300 125.300 120.755 4.545 RESID 87 (V): HA 3.630 3.630 3.923 -0.293 RESID 87 (V): CA 66.400 66.400 64.543 1.857 RESID 87 (V): CB 30.300 30.300 31.499 -1.199 RESID 87 (V): H 9.090 9.090 8.017 1.073 RESID 88 (A): N 116.500 116.500 120.161 -3.661 RESID 88 (A): HA 3.990 3.990 4.179 -0.189 RESID 88 (A): CA 54.300 54.300 54.236 0.064 RESID 88 (A): CB 18.600 18.600 18.942 -0.342 RESID 88 (A): H 6.750 6.750 7.794 -1.044 RESID 89 (T): N 105.500 105.500 112.579 -7.079 RESID 89 (T): HA 4.520 4.520 4.332 0.188 RESID 89 (T): CA 62.300 62.300 62.676 -0.376 RESID 89 (T): CB 71.100 71.100 69.270 1.830 RESID 89 (T): H 7.400 7.400 7.951 -0.551 RESID 90 (M): N 122.400 122.400 119.433 2.967 RESID 90 (M): CA 56.200 56.200 55.377 0.823 RESID 90 (M): CB 36.800 36.800 35.136 1.664 RESID 90 (M): H 7.550 7.550 7.311 0.239 RESID 91 (T): N 105.200 105.200 109.204 -4.004 RESID 91 (T): HA 5.120 5.120 4.638 0.482 RESID 91 (T): CA 59.800 59.800 59.672 0.128 RESID 91 (T): CB 71.900 71.900 72.367 -0.467 RESID 91 (T): H 7.350 7.350 8.282 -0.932 RESID 92 (L): N 121.200 121.200 121.355 -0.155 RESID 92 (L): HA 3.600 3.600 3.981 -0.381 RESID 92 (L): CA 58.100 58.100 55.462 2.638 RESID 92 (L): CB 43.400 43.400 43.018 0.382 RESID 92 (L): H 8.180 8.180 7.971 0.209 RESID 93 (G): N 115.800 115.800 111.692 4.108 RESID 93 (G): CA 44.700 44.700 45.269 -0.569 RESID 93 (G): H 8.490 8.490 8.985 -0.495 RESID 94 (E): N 123.700 123.700 121.051 2.649 RESID 94 (E): HA 4.290 4.290 5.139 -0.849 RESID 94 (E): CA 56.100 56.100 54.550 1.550 RESID 94 (E): CB 33.500 33.500 33.210 0.290 RESID 94 (E): H 8.650 8.650 7.509 1.141 RESID 95 (K): N 124.200 124.200 122.589 1.611 RESID 95 (K): HA 5.560 5.560 5.446 0.114 RESID 95 (K): CA 54.600 54.600 54.865 -0.265 RESID 95 (K): CB 35.300 35.300 36.631 -1.331 RESID 95 (K): H 8.950 8.950 8.942 0.008 RESID 96 (A): N 129.100 129.100 126.123 2.977 RESID 96 (A): HA 4.990 4.990 4.997 -0.007 RESID 96 (A): CA 50.500 50.500 50.035 0.466 RESID 96 (A): CB 23.900 23.900 23.280 0.620 RESID 96 (A): H 9.530 9.530 9.274 0.256 RESID 97 (L): N 122.200 122.200 121.934 0.266 RESID 97 (L): HA 5.180 5.180 4.715 0.465 RESID 97 (L): CA 53.000 53.000 54.412 -1.412 RESID 97 (L): CB 45.800 45.800 43.036 2.764 RESID 97 (L): H 9.100 9.100 8.660 0.440 RESID 98 (F): N 125.800 125.800 129.683 -3.883 RESID 98 (F): HA 5.700 5.700 5.337 0.363 RESID 98 (F): CA 56.500 56.500 55.987 0.513 RESID 98 (F): CB 42.300 42.300 42.528 -0.228 RESID 98 (F): H 9.940 9.940 9.237 0.703 RESID 99 (T): N 121.600 121.600 125.134 -3.534 RESID 99 (T): CA 63.500 63.500 62.957 0.543 RESID 99 (T): CB 68.600 68.600 68.976 -0.376 RESID 99 (T): H 9.100 9.100 8.588 0.512 RESID 100 (I): N 127.400 127.400 128.589 -1.189 RESID 100 (I): CA 58.700 58.700 56.455 2.245 RESID 100 (I): CB 39.400 39.400 38.175 1.225 RESID 100 (I): H 9.880 9.880 8.823 1.057 RESID 101 (P): CA 62.200 62.200 62.318 -0.118 RESID 101 (P): CB 32.500 32.500 31.651 0.849 RESID 102 (Y): N 118.100 118.100 121.026 -2.926 RESID 102 (Y): HA 4.470 4.470 3.978 0.492 RESID 102 (Y): CA 61.100 61.100 60.718 0.382 RESID 102 (Y): CB 37.000 37.000 36.928 0.072 RESID 102 (Y): H 8.450 8.450 8.081 0.369 RESID 103 (Q): N 123.800 123.800 116.788 7.012 RESID 103 (Q): HA 4.050 4.050 3.937 0.113 RESID 103 (Q): CA 59.500 59.500 57.694 1.806 RESID 103 (Q): CB 27.300 27.300 27.920 -0.620 RESID 103 (Q): H 9.080 9.080 7.549 1.531 RESID 104 (L): N 116.800 116.800 117.457 -0.657 RESID 104 (L): HA 4.520 4.520 4.293 0.227 RESID 104 (L): CA 53.100 53.100 55.042 -1.942 RESID 104 (L): CB 43.400 43.400 42.604 0.796 RESID 104 (L): H 7.790 7.790 7.585 0.205 RESID 105 (A): N 125.400 125.400 120.397 5.003 RESID 105 (A): HA 4.470 4.470 4.509 -0.039 RESID 105 (A): CA 51.000 51.000 50.797 0.203 RESID 105 (A): CB 18.900 18.900 20.521 -1.621 RESID 105 (A): H 7.780 7.780 7.285 0.495 RESID 106 (Y): N 122.000 122.000 116.920 5.080 RESID 106 (Y): HA 4.610 4.610 4.451 0.159 RESID 106 (Y): CA 59.300 59.300 58.275 1.025 RESID 106 (Y): CB 37.400 37.400 37.827 -0.426 RESID 106 (Y): H 9.430 9.430 8.618 0.812 RESID 107 (G): N 105.500 105.500 109.009 -3.509 RESID 107 (G): CA 46.500 46.500 46.640 -0.140 RESID 107 (G): H 8.490 8.490 8.115 0.375 RESID 108 (E): HA 3.510 3.510 4.247 -0.737 RESID 108 (E): CA 59.500 59.500 59.358 0.142 RESID 108 (E): CB 29.600 29.600 29.448 0.152 RESID 109 (R): N 115.900 115.900 118.901 -3.001 RESID 109 (R): HA 4.180 4.180 3.982 0.198 RESID 109 (R): CA 57.400 57.400 57.165 0.235 RESID 109 (R): CB 30.700 30.700 30.435 0.265 RESID 109 (R): H 8.840 8.840 7.660 1.180 RESID 110 (G): N 130.700 130.700 107.169 23.531 RESID 110 (G): CA 44.800 44.800 46.184 -1.384 RESID 110 (G): H 7.140 7.140 8.311 -1.171 RESID 111 (Y): N 119.700 119.700 117.975 1.725 RESID 111 (Y): CA 54.500 54.500 60.018 -5.518 RESID 111 (Y): CB 38.600 38.600 35.837 2.763 RESID 111 (Y): H 8.570 8.570 7.748 0.822 RESID 113 (P): CA 63.800 63.800 64.502 -0.702 RESID 113 (P): CB 34.300 34.300 31.704 2.596 RESID 114 (V): N 122.900 122.900 116.521 6.379 RESID 114 (V): HA 3.850 3.850 4.037 -0.187 RESID 114 (V): CA 65.600 65.600 63.921 1.679 RESID 114 (V): CB 33.000 33.000 32.628 0.372 RESID 114 (V): H 7.870 7.870 7.685 0.185 RESID 115 (I): N 118.100 118.100 121.508 -3.408 RESID 115 (I): CA 56.300 56.300 56.605 -0.305 RESID 115 (I): CB 37.700 37.700 37.934 -0.234 RESID 115 (I): H 7.550 7.550 7.761 -0.211 RESID 117 (P): HA 3.620 3.620 4.187 -0.567 RESID 117 (P): CA 63.400 63.400 63.917 -0.517 RESID 117 (P): CB 32.800 32.800 31.902 0.898 RESID 118 (K): N 115.100 115.100 115.725 -0.625 RESID 118 (K): HA 2.580 2.580 3.679 -1.099 RESID 118 (K): CA 57.900 57.900 57.015 0.885 RESID 118 (K): CB 29.700 29.700 30.260 -0.560 RESID 118 (K): H 7.330 7.330 8.334 -1.004 RESID 119 (A): N 121.900 121.900 122.012 -0.112 RESID 119 (A): HA 4.450 4.450 4.498 -0.048 RESID 119 (A): CA 52.700 52.700 50.909 1.791 RESID 119 (A): CB 20.100 20.100 20.405 -0.305 RESID 119 (A): H 7.900 7.900 7.957 -0.057 RESID 120 (T): N 121.800 121.800 120.081 1.719 RESID 120 (T): CA 63.100 63.100 63.675 -0.575 RESID 120 (T): CB 69.800 69.800 69.110 0.690 RESID 120 (T): H 8.170 8.170 8.499 -0.329 RESID 121 (L): N 124.200 124.200 128.974 -4.774 RESID 121 (L): CA 53.100 53.100 52.582 0.518 RESID 121 (L): CB 46.300 46.300 45.369 0.931 RESID 121 (L): H 8.640 8.640 8.880 -0.240 RESID 122 (V): N 122.200 122.200 125.178 -2.978 RESID 122 (V): HA 5.290 5.290 4.373 0.917 RESID 122 (V): CA 60.700 60.700 61.990 -1.290 RESID 122 (V): CB 33.300 33.300 32.645 0.655 RESID 122 (V): H 8.860 8.860 8.565 0.295 RESID 123 (F): N 122.900 122.900 126.507 -3.607 RESID 123 (F): HA 5.400 5.400 5.480 -0.080 RESID 123 (F): CA 55.400 55.400 56.052 -0.652 RESID 123 (F): CB 44.000 44.000 42.437 1.563 RESID 123 (F): H 9.620 9.620 9.467 0.153 RESID 124 (E): N 125.500 125.500 125.373 0.127 RESID 124 (E): HA 5.900 5.900 4.939 0.961 RESID 124 (E): CA 55.600 55.600 56.560 -0.960 RESID 124 (E): CB 31.800 31.800 30.172 1.628 RESID 124 (E): H 9.180 9.180 9.087 0.093 RESID 125 (V): N 128.100 128.100 121.098 7.002 RESID 125 (V): CA 61.300 61.300 60.102 1.198 RESID 125 (V): CB 35.800 35.800 33.137 2.663 RESID 125 (V): H 9.600 9.600 9.075 0.525 RESID 126 (E): N 128.500 128.500 126.750 1.750 RESID 126 (E): HA 5.630 5.630 4.998 0.632 RESID 126 (E): CA 53.500 53.500 54.571 -1.071 RESID 126 (E): CB 34.000 34.000 33.582 0.418 RESID 126 (E): H 9.420 9.420 8.770 0.650 RESID 127 (L): N 127.900 127.900 129.095 -1.195 RESID 127 (L): CA 55.100 55.100 53.668 1.432 RESID 127 (L): CB 41.400 41.400 42.330 -0.930 RESID 127 (L): H 8.720 8.720 8.951 -0.231 RESID 128 (L): N 128.700 128.700 128.135 0.565 RESID 128 (L): HA 4.400 4.400 4.392 0.008 RESID 128 (L): CA 55.900 55.900 55.728 0.172 RESID 128 (L): CB 43.700 43.700 41.888 1.812 RESID 128 (L): H 8.690 8.690 8.837 -0.147 RESID 129 (A): N 118.600 118.600 116.280 2.320 RESID 129 (A): HA 4.460 4.460 4.479 -0.019 RESID 129 (A): CA 52.800 52.800 51.683 1.117 RESID 129 (A): CB 21.100 21.100 20.413 0.687 RESID 129 (A): H 7.810 7.810 7.777 0.033 N HA C CA CB H RESID 9 (M): -4.055 0.139 ----- -0.184 -1.424 0.173 RESID 10 (G): 4.818 ----- ----- 0.561 ----- 0.490 RESID 11 (T): -0.452 -0.259 ----- 0.253 0.159 -0.085 RESID 12 (L): 0.746 0.086 ----- -0.579 -0.274 -0.023 RESID 13 (E): 3.017 -0.226 ----- 1.254 -0.250 0.608 RESID 14 (A): -2.741 -0.013 ----- -0.378 -0.414 -0.154 RESID 15 (Q): 3.078 0.313 ----- 0.352 2.033 0.056 RESID 16 (T): 4.838 ----- ----- -0.600 1.388 0.118 RESID 17 (Q): 0.907 0.295 ----- -1.166 0.344 0.242 RESID 18 (G): -2.892 ----- ----- -0.615 ----- 0.198 RESID 19 (P): ----- -0.022 ----- 0.166 -0.058 ----- RESID 20 (G): 1.716 ----- ----- 0.763 ----- 0.976 RESID 21 (S): -1.613 ----- ----- 4.922 6.380 -4.203 RESID 22 (M): -4.227 ----- ----- 0.298 3.326 -0.449 RESID 23 (S): 0.235 -0.388 ----- 1.201 -1.869 -0.091 RESID 24 (A): 0.205 0.192 ----- -0.345 1.685 -0.131 RESID 25 (Q): -4.481 0.170 ----- -1.049 1.227 0.366 RESID 26 (L): -2.457 -0.096 ----- 0.637 -0.460 0.123 RESID 27 (E): 0.237 ----- ----- 0.866 0.114 -0.036 RESID 28 (K): 2.879 -0.865 ----- -0.231 2.047 0.326 RESID 29 (K): 2.176 0.499 ----- -0.044 1.786 0.208 RESID 30 (V): 0.270 -0.390 ----- 1.664 -0.493 0.282 RESID 31 (L): -0.727 -0.038 ----- -0.171 -0.577 0.218 RESID 32 (T): 1.751 ----- ----- -1.341 2.005 0.205 RESID 33 (P): ----- -0.406 ----- 0.905 -0.303 ----- RESID 34 (G): 0.013 ----- ----- 0.832 ----- 1.160 RESID 35 (D): -1.492 0.021 ----- -3.025 -1.637 0.008 RESID 36 (G): 1.194 ----- ----- -0.334 ----- 0.290 RESID 37 (V): 0.436 0.359 ----- -1.388 4.300 1.294 RESID 38 (T): 12.553 -0.010 ----- 0.759 -3.458 2.762 RESID 39 (K): 3.115 ----- ----- 0.112 -0.378 0.142 RESID 40 (P): ----- ----- ----- -0.659 1.116 ----- RESID 41 (Q): -0.093 -0.100 ----- -0.187 0.735 0.487 RESID 42 (A): 1.573 -0.409 ----- 1.099 -1.381 0.004 RESID 43 (G): 2.445 ----- ----- -0.074 ----- 0.139 RESID 44 (K): -1.746 0.148 ----- -0.302 0.364 0.526 RESID 45 (K): -2.638 0.242 ----- 0.620 0.959 -0.204 RESID 46 (V): -5.712 -0.167 ----- -0.340 -0.083 -0.007 RESID 47 (T): -6.266 0.177 ----- -0.881 0.990 -0.418 RESID 48 (V): -4.093 0.508 ----- -0.373 0.102 0.696 RESID 49 (H): 1.830 0.920 ----- 0.321 1.885 0.334 RESID 50 (Y): -3.829 0.530 ----- -0.221 1.183 0.853 RESID 51 (D): -0.951 -0.018 ----- 0.781 -0.174 -0.011 RESID 52 (G): 2.453 ----- ----- 0.298 ----- 0.425 RESID 53 (R): 0.665 0.374 ----- -1.223 0.134 0.796 RESID 54 (F): -3.105 -0.711 ----- 1.106 -1.252 0.170 RESID 55 (P): ----- 0.062 ----- 0.562 0.018 ----- RESID 56 (D): -4.159 0.013 ----- -1.015 -1.458 -0.341 RESID 57 (G): 2.061 ----- ----- 0.248 ----- 0.388 RESID 58 (K): -2.045 0.037 ----- 0.879 -0.249 0.378 RESID 59 (Q): 1.766 0.105 ----- 0.212 1.592 0.401 RESID 60 (F): -3.120 0.556 ----- -3.749 0.975 -0.117 RESID 61 (D): 1.461 ----- ----- 0.655 1.615 -0.729 RESID 62 (S): -3.658 ----- ----- -1.149 1.704 -0.498 RESID 63 (S): 1.711 -0.216 ----- 0.888 -1.854 -0.408 RESID 64 (R): 2.488 -0.569 ----- 0.225 -0.209 -0.003 RESID 65 (S): -1.490 -0.187 ----- 0.358 -0.326 -0.119 RESID 66 (R): -0.509 0.078 ----- 1.109 1.121 -0.158 RESID 67 (G): -1.324 ----- ----- -0.115 ----- -0.028 RESID 68 (K): -3.202 0.324 ----- 0.015 1.016 -0.171 RESID 69 (P): ----- -0.524 ----- 0.605 -0.040 ----- RESID 70 (F): -3.373 0.245 ----- 0.095 0.686 0.385 RESID 71 (Q): 4.849 0.363 ----- -0.796 0.695 0.779 RESID 72 (F): -1.863 -0.159 ----- -1.180 -0.083 -0.745 RESID 73 (T): -0.161 -0.498 ----- -1.093 -0.949 0.423 RESID 74 (L): 2.835 0.142 ----- 0.854 -0.621 -0.123 RESID 75 (G): 4.240 ----- ----- 1.272 ----- 1.222 RESID 76 (A): -3.459 -0.182 ----- 1.079 -0.044 -0.139 RESID 77 (G): 4.288 ----- ----- 1.091 ----- 0.219 RESID 78 (E): -0.614 -0.078 ----- -0.517 1.072 1.193 RESID 79 (V): -5.023 -0.321 ----- -2.741 1.270 -0.717 RESID 80 (I): -2.943 -0.262 ----- 0.469 -0.632 -0.793 RESID 81 (K): -0.768 0.208 ----- 0.677 0.854 -0.020 RESID 82 (G): -5.018 ----- ----- 0.113 ----- 1.086 RESID 83 (W): -2.633 -0.349 ----- 1.122 0.391 0.076 RESID 84 (D): 0.315 -0.419 ----- -0.072 0.067 -1.334 RESID 85 (Q): -4.771 -0.068 ----- -0.445 -0.009 -0.054 RESID 86 (G): -1.574 ----- ----- 1.070 ----- 0.010 RESID 87 (V): 4.545 -0.293 ----- 1.857 -1.199 1.073 RESID 88 (A): -3.661 -0.189 ----- 0.064 -0.342 -1.044 RESID 89 (T): -7.079 0.188 ----- -0.376 1.830 -0.551 RESID 90 (M): 2.967 ----- ----- 0.823 1.664 0.239 RESID 91 (T): -4.004 0.482 ----- 0.128 -0.467 -0.932 RESID 92 (L): -0.155 -0.381 ----- 2.638 0.382 0.209 RESID 93 (G): 4.108 ----- ----- -0.569 ----- -0.495 RESID 94 (E): 2.649 -0.849 ----- 1.550 0.290 1.141 RESID 95 (K): 1.611 0.114 ----- -0.265 -1.331 0.008 RESID 96 (A): 2.977 -0.007 ----- 0.466 0.620 0.256 RESID 97 (L): 0.266 0.465 ----- -1.412 2.764 0.440 RESID 98 (F): -3.883 0.363 ----- 0.513 -0.228 0.703 RESID 99 (T): -3.534 ----- ----- 0.543 -0.376 0.512 RESID 100 (I): -1.189 ----- ----- 2.245 1.225 1.057 RESID 101 (P): ----- ----- ----- -0.118 0.849 ----- RESID 102 (Y): -2.926 0.492 ----- 0.382 0.072 0.369 RESID 103 (Q): 7.012 0.113 ----- 1.806 -0.620 1.531 RESID 104 (L): -0.657 0.227 ----- -1.942 0.796 0.205 RESID 105 (A): 5.003 -0.039 ----- 0.203 -1.621 0.495 RESID 106 (Y): 5.080 0.159 ----- 1.025 -0.426 0.812 RESID 107 (G): -3.509 ----- ----- -0.140 ----- 0.375 RESID 108 (E): ----- -0.737 ----- 0.142 0.152 ----- RESID 109 (R): -3.001 0.198 ----- 0.235 0.265 1.180 RESID 110 (G): 23.531 ----- ----- -1.384 ----- -1.171 RESID 111 (Y): 1.725 ----- ----- -5.518 2.763 0.822 RESID 113 (P): ----- ----- ----- -0.702 2.596 ----- RESID 114 (V): 6.379 -0.187 ----- 1.679 0.372 0.185 RESID 115 (I): -3.408 ----- ----- -0.305 -0.234 -0.211 RESID 117 (P): ----- -0.567 ----- -0.517 0.898 ----- RESID 118 (K): -0.625 -1.099 ----- 0.885 -0.560 -1.004 RESID 119 (A): -0.112 -0.048 ----- 1.791 -0.305 -0.057 RESID 120 (T): 1.719 ----- ----- -0.575 0.690 -0.329 RESID 121 (L): -4.774 ----- ----- 0.518 0.931 -0.240 RESID 122 (V): -2.978 0.917 ----- -1.290 0.655 0.295 RESID 123 (F): -3.607 -0.080 ----- -0.652 1.563 0.153 RESID 124 (E): 0.127 0.961 ----- -0.960 1.628 0.093 RESID 125 (V): 7.002 ----- ----- 1.198 2.663 0.525 RESID 126 (E): 1.750 0.632 ----- -1.071 0.418 0.650 RESID 127 (L): -1.195 ----- ----- 1.432 -0.930 -0.231 RESID 128 (L): 0.565 0.008 ----- 0.172 1.812 -0.147 RESID 129 (A): 2.320 -0.019 ----- 1.117 0.687 0.033 DATA CS_STAT_INFO N RMS: 4.004 ppm Count: 110 Average Difference: -0.045 +/- 4.022 ppm DATA CS_STAT_INFO HA RMS: 0.444 ppm Count: 113 Average Difference: -0.043 +/- 0.444 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.231 ppm Count: 120 Average Difference: -0.070 +/- 1.234 ppm DATA CS_STAT_INFO CB RMS: 1.425 ppm Count: 104 Average Difference: -0.462 +/- 1.354 ppm DATA CS_STAT_INFO HN RMS: 0.741 ppm Count: 110 Average Difference: -0.144 +/- 0.730 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 8 (H): CA 54.700 54.700 56.362 -1.662 RESID 8 (H): CB 31.200 31.200 30.445 0.755 RESID 9 (M): N 120.000 120.000 121.877 -1.877 RESID 9 (M): HA 4.280 4.280 4.606 -0.326 RESID 9 (M): CA 55.500 55.500 55.122 0.378 RESID 9 (M): CB 32.500 32.500 33.309 -0.809 RESID 9 (M): H 8.110 8.110 7.904 0.206 RESID 10 (G): N 109.800 109.800 111.838 -2.038 RESID 10 (G): CA 45.300 45.300 44.195 1.105 RESID 10 (G): H 8.440 8.440 8.451 -0.011 RESID 11 (T): N 113.600 113.600 118.553 -4.953 RESID 11 (T): HA 4.330 4.330 4.303 0.027 RESID 11 (T): CA 62.000 62.000 63.042 -1.042 RESID 11 (T): CB 69.900 69.900 68.171 1.728 RESID 11 (T): H 8.070 8.070 8.229 -0.159 RESID 12 (L): N 124.200 124.200 127.864 -3.664 RESID 12 (L): HA 4.320 4.320 3.933 0.387 RESID 12 (L): CA 55.500 55.500 56.045 -0.546 RESID 12 (L): CB 42.100 42.100 40.507 1.593 RESID 12 (L): H 8.380 8.380 8.603 -0.223 RESID 13 (E): N 121.600 121.600 113.938 7.662 RESID 13 (E): HA 4.200 4.200 3.798 0.402 RESID 13 (E): CA 56.900 56.900 57.925 -1.025 RESID 13 (E): CB 30.000 30.000 28.969 1.031 RESID 13 (E): H 8.430 8.430 8.756 -0.326 RESID 14 (A): N 124.400 124.400 122.693 1.707 RESID 14 (A): HA 4.270 4.270 4.438 -0.168 RESID 14 (A): CA 52.700 52.700 52.346 0.354 RESID 14 (A): CB 19.100 19.100 20.192 -1.092 RESID 14 (A): H 8.290 8.290 7.370 0.919 RESID 15 (Q): N 119.100 119.100 119.233 -0.133 RESID 15 (Q): HA 4.390 4.390 4.576 -0.186 RESID 15 (Q): CA 56.000 56.000 54.836 1.164 RESID 15 (Q): CB 29.400 29.400 30.163 -0.763 RESID 15 (Q): H 8.370 8.370 8.337 0.033 RESID 16 (T): N 114.900 114.900 114.109 0.791 RESID 16 (T): CA 62.100 62.100 61.523 0.577 RESID 16 (T): CB 69.800 69.800 69.724 0.076 RESID 16 (T): H 8.200 8.200 8.307 -0.107 RESID 17 (Q): N 122.200 122.200 120.797 1.403 RESID 17 (Q): HA 4.430 4.430 4.413 0.017 RESID 17 (Q): CA 55.600 55.600 55.334 0.266 RESID 17 (Q): CB 29.700 29.700 29.501 0.199 RESID 17 (Q): H 8.420 8.420 8.431 -0.011 RESID 18 (G): N 110.100 110.100 108.901 1.199 RESID 18 (G): CA 44.600 44.600 44.163 0.437 RESID 18 (G): H 8.360 8.360 8.476 -0.116 RESID 19 (P): HA 4.440 4.440 4.368 0.072 RESID 19 (P): CA 63.600 63.600 62.778 0.822 RESID 19 (P): CB 32.000 32.000 32.550 -0.550 RESID 20 (G): N 109.400 109.400 110.548 -1.148 RESID 20 (G): CA 45.300 45.300 44.722 0.578 RESID 20 (G): H 8.630 8.630 8.634 -0.004 RESID 21 (S): N 115.400 115.400 114.700 0.700 RESID 21 (S): CA 63.800 63.800 57.720 6.080 RESID 21 (S): CB 69.800 69.800 63.948 5.852 RESID 21 (S): H 4.180 4.180 7.874 -3.694 RESID 22 (M): N 121.900 121.900 121.609 0.291 RESID 22 (M): CA 55.500 55.500 55.857 -0.357 RESID 22 (M): CB 32.800 32.800 31.397 1.403 RESID 22 (M): H 8.440 8.440 8.527 -0.087 RESID 23 (S): N 116.600 116.600 119.554 -2.954 RESID 23 (S): HA 4.400 4.400 4.663 -0.263 RESID 23 (S): CA 58.300 58.300 57.875 0.425 RESID 23 (S): CB 63.700 63.700 65.004 -1.304 RESID 23 (S): H 8.290 8.290 7.916 0.374 RESID 24 (A): N 125.700 125.700 124.372 1.328 RESID 24 (A): HA 4.290 4.290 4.312 -0.022 RESID 24 (A): CA 52.100 52.100 52.082 0.018 RESID 24 (A): CB 19.300 19.300 18.876 0.424 RESID 24 (A): H 8.200 8.200 8.332 -0.132 RESID 25 (Q): N 118.300 118.300 122.445 -4.145 RESID 25 (Q): HA 4.510 4.510 4.409 0.101 RESID 25 (Q): CA 54.200 54.200 54.756 -0.556 RESID 25 (Q): CB 31.300 31.300 29.840 1.460 RESID 25 (Q): H 8.280 8.280 8.386 -0.106 RESID 26 (L): N 122.100 122.100 125.780 -3.680 RESID 26 (L): HA 4.460 4.460 4.451 0.009 RESID 26 (L): CA 55.300 55.300 54.958 0.342 RESID 26 (L): CB 43.500 43.500 43.856 -0.356 RESID 26 (L): H 8.480 8.480 8.425 0.055 RESID 27 (E): N 125.300 125.300 127.023 -1.723 RESID 27 (E): CA 55.300 55.300 55.672 -0.372 RESID 27 (E): CB 32.400 32.400 33.315 -0.915 RESID 27 (E): H 8.240 8.240 8.375 -0.135 RESID 28 (K): N 125.000 125.000 124.188 0.812 RESID 28 (K): HA 4.610 4.610 5.351 -0.741 RESID 28 (K): CA 54.500 54.500 54.601 -0.101 RESID 28 (K): CB 35.700 35.700 33.327 2.373 RESID 28 (K): H 8.810 8.810 8.525 0.285 RESID 29 (K): N 128.100 128.100 125.791 2.309 RESID 29 (K): HA 5.030 5.030 4.579 0.451 RESID 29 (K): CA 55.000 55.000 53.807 1.193 RESID 29 (K): CB 36.200 36.200 32.847 3.353 RESID 29 (K): H 8.850 8.850 8.905 -0.055 RESID 30 (V): N 127.200 127.200 127.157 0.043 RESID 30 (V): HA 3.660 3.660 3.910 -0.250 RESID 30 (V): CA 64.800 64.800 63.222 1.578 RESID 30 (V): CB 31.600 31.600 31.974 -0.374 RESID 30 (V): H 9.170 9.170 8.927 0.243 RESID 31 (L): N 129.800 129.800 129.494 0.306 RESID 31 (L): HA 4.440 4.440 4.476 -0.036 RESID 31 (L): CA 56.000 56.000 55.601 0.399 RESID 31 (L): CB 41.800 41.800 42.805 -1.005 RESID 31 (L): H 9.020 9.020 8.634 0.386 RESID 32 (T): N 115.700 115.700 113.207 2.493 RESID 32 (T): CA 59.300 59.300 60.573 -1.273 RESID 32 (T): CB 72.500 72.500 71.369 1.131 RESID 32 (T): H 8.220 8.220 8.049 0.171 RESID 33 (P): HA 4.290 4.290 4.629 -0.339 RESID 33 (P): CA 63.000 63.000 62.121 0.879 RESID 33 (P): CB 32.400 32.400 32.399 0.001 RESID 34 (G): N 109.400 109.400 109.869 -0.469 RESID 34 (G): CA 44.200 44.200 43.405 0.795 RESID 34 (G): H 9.010 9.010 8.284 0.726 RESID 35 (D): N 119.400 119.400 120.838 -1.438 RESID 35 (D): HA 4.330 4.330 4.395 -0.065 RESID 35 (D): CA 54.700 54.700 56.895 -2.195 RESID 35 (D): CB 39.400 39.400 41.222 -1.822 RESID 35 (D): H 8.370 8.370 8.410 -0.040 RESID 36 (G): N 107.900 107.900 106.650 1.250 RESID 36 (G): CA 46.000 46.000 46.641 -0.641 RESID 36 (G): H 8.750 8.750 8.206 0.544 RESID 37 (V): N 116.200 116.200 115.450 0.750 RESID 37 (V): HA 4.500 4.500 4.133 0.367 RESID 37 (V): CA 62.500 62.500 63.591 -1.091 RESID 37 (V): CB 35.900 35.900 32.254 3.646 RESID 37 (V): H 8.590 8.590 7.531 1.059 RESID 38 (T): N 126.400 126.400 113.061 13.339 RESID 38 (T): HA 4.210 4.210 4.316 -0.106 RESID 38 (T): CA 63.300 63.300 61.597 1.703 RESID 38 (T): CB 65.800 65.800 68.928 -3.128 RESID 38 (T): H 10.650 10.650 7.806 2.844 RESID 39 (K): N 127.000 127.000 126.583 0.417 RESID 39 (K): CA 53.400 53.400 53.522 -0.122 RESID 39 (K): CB 33.200 33.200 34.489 -1.288 RESID 39 (K): H 8.390 8.390 8.478 -0.088 RESID 40 (P): CA 62.200 62.200 62.601 -0.401 RESID 40 (P): CB 33.300 33.300 32.945 0.355 RESID 41 (Q): N 120.900 120.900 115.241 5.659 RESID 41 (Q): HA 4.460 4.460 4.469 -0.009 RESID 41 (Q): CA 53.700 53.700 54.561 -0.861 RESID 41 (Q): CB 31.500 31.500 30.428 1.072 RESID 41 (Q): H 8.750 8.750 8.013 0.737 RESID 42 (A): N 125.700 125.700 121.806 3.894 RESID 42 (A): HA 3.780 3.780 4.182 -0.402 RESID 42 (A): CA 53.400 53.400 52.347 1.052 RESID 42 (A): CB 17.800 17.800 18.829 -1.029 RESID 42 (A): H 8.550 8.550 8.364 0.186 RESID 43 (G): N 109.700 109.700 110.527 -0.827 RESID 43 (G): CA 45.200 45.200 45.127 0.073 RESID 43 (G): H 8.970 8.970 8.784 0.186 RESID 44 (K): N 120.300 120.300 120.704 -0.404 RESID 44 (K): HA 4.670 4.670 4.540 0.130 RESID 44 (K): CA 53.800 53.800 54.185 -0.386 RESID 44 (K): CB 34.100 34.100 35.407 -1.307 RESID 44 (K): H 7.920 7.920 7.454 0.466 RESID 45 (K): N 120.800 120.800 125.337 -4.537 RESID 45 (K): HA 4.520 4.520 4.315 0.205 RESID 45 (K): CA 56.300 56.300 55.885 0.416 RESID 45 (K): CB 32.900 32.900 31.530 1.370 RESID 45 (K): H 8.340 8.340 8.498 -0.158 RESID 46 (V): N 117.600 117.600 124.116 -6.516 RESID 46 (V): HA 4.560 4.560 4.517 0.043 RESID 46 (V): CA 58.900 58.900 59.387 -0.487 RESID 46 (V): CB 33.900 33.900 34.157 -0.257 RESID 46 (V): H 8.560 8.560 8.615 -0.055 RESID 47 (T): N 115.600 115.600 122.366 -6.766 RESID 47 (T): HA 5.100 5.100 4.443 0.657 RESID 47 (T): CA 61.600 61.600 62.847 -1.247 RESID 47 (T): CB 69.800 69.800 68.367 1.433 RESID 47 (T): H 8.130 8.130 8.468 -0.338 RESID 48 (V): N 118.100 118.100 122.214 -4.114 RESID 48 (V): HA 5.790 5.790 5.222 0.568 RESID 48 (V): CA 58.000 58.000 58.627 -0.627 RESID 48 (V): CB 35.500 35.500 35.740 -0.240 RESID 48 (V): H 9.740 9.740 9.104 0.635 RESID 49 (H): N 119.000 119.000 118.620 0.380 RESID 49 (H): HA 5.810 5.810 4.892 0.918 RESID 49 (H): CA 54.600 54.600 54.421 0.179 RESID 49 (H): CB 35.600 35.600 33.790 1.810 RESID 49 (H): H 8.630 8.630 8.627 0.003 RESID 50 (Y): N 116.800 116.800 121.885 -5.085 RESID 50 (Y): HA 6.230 6.230 5.416 0.814 RESID 50 (Y): CA 56.000 56.000 55.803 0.197 RESID 50 (Y): CB 43.500 43.500 41.548 1.952 RESID 50 (Y): H 9.870 9.870 8.220 1.650 RESID 51 (D): N 120.400 120.400 121.580 -1.180 RESID 51 (D): HA 4.950 4.950 4.904 0.046 RESID 51 (D): CA 54.400 54.400 53.278 1.122 RESID 51 (D): CB 44.900 44.900 44.455 0.445 RESID 51 (D): H 8.840 8.840 8.754 0.086 RESID 52 (G): N 112.500 112.500 111.711 0.789 RESID 52 (G): CA 45.300 45.300 44.934 0.366 RESID 52 (G): H 9.130 9.130 8.685 0.445 RESID 53 (R): N 125.200 125.200 124.371 0.829 RESID 53 (R): HA 5.030 5.030 4.885 0.145 RESID 53 (R): CA 53.900 53.900 55.071 -1.171 RESID 53 (R): CB 34.800 34.800 34.764 0.036 RESID 53 (R): H 9.370 9.370 8.583 0.787 RESID 54 (F): N 119.400 119.400 123.958 -4.558 RESID 54 (F): HA 4.240 4.240 4.835 -0.595 RESID 54 (F): CA 57.300 57.300 56.937 0.363 RESID 54 (F): CB 37.700 37.700 39.001 -1.300 RESID 54 (F): H 8.770 8.770 9.172 -0.402 RESID 55 (P): HA 4.280 4.280 4.290 -0.010 RESID 55 (P): CA 65.700 65.700 64.895 0.805 RESID 55 (P): CB 31.800 31.800 31.587 0.213 RESID 56 (D): N 113.600 113.600 114.355 -0.755 RESID 56 (D): HA 4.470 4.470 4.574 -0.104 RESID 56 (D): CA 53.900 53.900 53.560 0.340 RESID 56 (D): CB 39.800 39.800 40.591 -0.791 RESID 56 (D): H 7.780 7.780 8.073 -0.293 RESID 57 (G): N 108.700 108.700 108.088 0.612 RESID 57 (G): CA 44.900 44.900 44.736 0.164 RESID 57 (G): H 8.440 8.440 8.199 0.241 RESID 58 (K): N 122.800 122.800 121.979 0.821 RESID 58 (K): HA 4.250 4.250 4.191 0.059 RESID 58 (K): CA 57.500 57.500 56.729 0.771 RESID 58 (K): CB 32.600 32.600 33.116 -0.516 RESID 58 (K): H 8.230 8.230 7.413 0.817 RESID 59 (Q): N 125.800 125.800 123.730 2.070 RESID 59 (Q): HA 4.450 4.450 4.425 0.025 RESID 59 (Q): CA 56.300 56.300 55.950 0.350 RESID 59 (Q): CB 30.900 30.900 30.017 0.883 RESID 59 (Q): H 8.810 8.810 8.216 0.594 RESID 60 (F): N 121.200 121.200 127.035 -5.835 RESID 60 (F): HA 5.100 5.100 4.887 0.213 RESID 60 (F): CA 56.500 56.500 59.604 -3.104 RESID 60 (F): CB 40.900 40.900 40.227 0.673 RESID 60 (F): H 8.340 8.340 8.947 -0.607 RESID 61 (D): N 119.100 119.100 118.782 0.318 RESID 61 (D): CA 54.700 54.700 52.970 1.730 RESID 61 (D): CB 44.200 44.200 43.036 1.164 RESID 61 (D): H 7.030 7.030 7.727 -0.697 RESID 62 (S): N 117.400 117.400 121.870 -4.470 RESID 62 (S): CA 57.000 57.000 58.701 -1.701 RESID 62 (S): CB 64.800 64.800 61.762 3.038 RESID 62 (S): H 8.100 8.100 8.734 -0.634 RESID 63 (S): N 123.600 123.600 122.249 1.351 RESID 63 (S): HA 4.200 4.200 4.498 -0.298 RESID 63 (S): CA 61.300 61.300 60.474 0.826 RESID 63 (S): CB 61.300 61.300 63.864 -2.564 RESID 63 (S): H 8.070 8.070 8.536 -0.466 RESID 64 (R): N 124.000 124.000 121.852 2.148 RESID 64 (R): HA 3.620 3.620 3.932 -0.312 RESID 64 (R): CA 59.300 59.300 59.045 0.255 RESID 64 (R): CB 28.800 28.800 29.239 -0.439 RESID 64 (R): H 8.810 8.810 8.365 0.445 RESID 65 (S): N 114.600 114.600 116.338 -1.738 RESID 65 (S): HA 4.190 4.190 4.379 -0.189 RESID 65 (S): CA 60.700 60.700 60.496 0.204 RESID 65 (S): CB 62.700 62.700 62.624 0.076 RESID 65 (S): H 7.800 7.800 8.553 -0.753 RESID 66 (R): N 118.000 118.000 119.744 -1.744 RESID 66 (R): HA 4.420 4.420 4.428 -0.008 RESID 66 (R): CA 57.100 57.100 55.657 1.443 RESID 66 (R): CB 31.500 31.500 30.301 1.199 RESID 66 (R): H 7.110 7.110 7.562 -0.452 RESID 67 (G): N 106.700 106.700 109.158 -2.458 RESID 67 (G): CA 45.800 45.800 45.745 0.055 RESID 67 (G): H 7.800 7.800 7.791 0.009 RESID 68 (K): N 117.600 117.600 120.878 -3.278 RESID 68 (K): HA 5.010 5.010 4.737 0.273 RESID 68 (K): CA 53.100 53.100 53.305 -0.205 RESID 68 (K): CB 34.900 34.900 34.679 0.221 RESID 68 (K): H 7.440 7.440 7.770 -0.330 RESID 69 (P): HA 4.060 4.060 4.716 -0.656 RESID 69 (P): CA 62.700 62.700 62.462 0.238 RESID 69 (P): CB 32.300 32.300 32.629 -0.329 RESID 70 (F): N 123.200 123.200 119.786 3.414 RESID 70 (F): HA 5.040 5.040 4.918 0.122 RESID 70 (F): CA 57.100 57.100 57.239 -0.139 RESID 70 (F): CB 42.900 42.900 42.903 -0.002 RESID 70 (F): H 9.180 9.180 9.142 0.038 RESID 71 (Q): N 126.000 126.000 126.173 -0.173 RESID 71 (Q): HA 5.750 5.750 5.360 0.390 RESID 71 (Q): CA 53.300 53.300 54.535 -1.236 RESID 71 (Q): CB 32.900 32.900 31.379 1.521 RESID 71 (Q): H 8.020 8.020 8.123 -0.103 RESID 72 (F): N 116.800 116.800 119.231 -2.431 RESID 72 (F): HA 4.700 4.700 4.895 -0.195 RESID 72 (F): CA 55.500 55.500 56.307 -0.807 RESID 72 (F): CB 40.900 40.900 41.536 -0.636 RESID 72 (F): H 8.110 8.110 8.925 -0.815 RESID 73 (T): N 118.800 118.800 119.210 -0.410 RESID 73 (T): HA 3.960 3.960 4.388 -0.428 RESID 73 (T): CA 62.600 62.600 62.760 -0.160 RESID 73 (T): CB 67.500 67.500 68.958 -1.458 RESID 73 (T): H 9.080 9.080 8.598 0.481 RESID 74 (L): N 132.500 132.500 128.400 4.100 RESID 74 (L): HA 4.140 4.140 4.095 0.045 RESID 74 (L): CA 56.800 56.800 55.468 1.332 RESID 74 (L): CB 41.800 41.800 42.749 -0.949 RESID 74 (L): H 8.220 8.220 8.113 0.107 RESID 75 (G): N 118.100 118.100 112.068 6.032 RESID 75 (G): CA 46.200 46.200 45.207 0.993 RESID 75 (G): H 9.850 9.850 8.815 1.035 RESID 76 (A): N 120.600 120.600 121.432 -0.832 RESID 76 (A): HA 4.500 4.500 4.739 -0.239 RESID 76 (A): CA 51.900 51.900 51.139 0.761 RESID 76 (A): CB 20.200 20.200 20.524 -0.324 RESID 76 (A): H 7.550 7.550 7.825 -0.275 RESID 77 (G): N 110.500 110.500 106.226 4.274 RESID 77 (G): CA 46.400 46.400 45.673 0.727 RESID 77 (G): H 8.790 8.790 8.614 0.176 RESID 78 (E): N 119.400 119.400 120.327 -0.927 RESID 78 (E): HA 4.150 4.150 4.311 -0.161 RESID 78 (E): CA 57.200 57.200 57.412 -0.212 RESID 78 (E): CB 30.900 30.900 30.046 0.854 RESID 78 (E): H 9.240 9.240 7.979 1.261 RESID 79 (V): N 108.600 108.600 114.134 -5.534 RESID 79 (V): HA 4.220 4.220 4.601 -0.381 RESID 79 (V): CA 57.300 57.300 60.156 -2.856 RESID 79 (V): CB 35.400 35.400 34.577 0.823 RESID 79 (V): H 6.760 6.760 7.488 -0.728 RESID 80 (I): N 111.800 111.800 114.589 -2.789 RESID 80 (I): HA 3.800 3.800 4.051 -0.251 RESID 80 (I): CA 61.800 61.800 60.353 1.447 RESID 80 (I): CB 38.000 38.000 38.916 -0.916 RESID 80 (I): H 7.300 7.300 7.846 -0.546 RESID 81 (K): N 124.700 124.700 123.108 1.592 RESID 81 (K): HA 4.160 4.160 3.941 0.219 RESID 81 (K): CA 59.700 59.700 59.043 0.657 RESID 81 (K): CB 32.800 32.800 31.330 1.470 RESID 81 (K): H 8.880 8.880 8.717 0.163 RESID 82 (G): N 101.700 101.700 107.703 -6.003 RESID 82 (G): CA 47.300 47.300 47.071 0.229 RESID 82 (G): H 9.580 9.580 7.545 2.035 RESID 83 (W): N 119.300 119.300 121.440 -2.140 RESID 83 (W): HA 4.010 4.010 4.361 -0.351 RESID 83 (W): CA 59.300 59.300 57.169 2.131 RESID 83 (W): CB 29.100 29.100 28.330 0.770 RESID 83 (W): H 7.450 7.450 7.316 0.134 RESID 84 (D): N 120.900 120.900 120.346 0.554 RESID 84 (D): HA 4.000 4.000 4.386 -0.386 RESID 84 (D): CA 58.200 58.200 57.956 0.244 RESID 84 (D): CB 41.000 41.000 40.952 0.048 RESID 84 (D): H 7.120 7.120 8.700 -1.580 RESID 85 (Q): N 114.500 114.500 118.736 -4.236 RESID 85 (Q): HA 4.000 4.000 3.973 0.027 RESID 85 (Q): CA 58.200 58.200 58.444 -0.244 RESID 85 (Q): CB 28.900 28.900 28.791 0.109 RESID 85 (Q): H 8.360 8.360 8.061 0.299 RESID 86 (G): N 106.300 106.300 107.924 -1.624 RESID 86 (G): CA 47.700 47.700 46.685 1.015 RESID 86 (G): H 7.960 7.960 7.909 0.051 RESID 87 (V): N 125.300 125.300 120.287 5.013 RESID 87 (V): HA 3.630 3.630 3.971 -0.341 RESID 87 (V): CA 66.400 66.400 64.461 1.939 RESID 87 (V): CB 30.300 30.300 32.328 -2.028 RESID 87 (V): H 9.090 9.090 8.110 0.980 RESID 88 (A): N 116.500 116.500 122.435 -5.935 RESID 88 (A): HA 3.990 3.990 4.175 -0.185 RESID 88 (A): CA 54.300 54.300 54.751 -0.451 RESID 88 (A): CB 18.600 18.600 18.552 0.049 RESID 88 (A): H 6.750 6.750 7.925 -1.175 RESID 89 (T): N 105.500 105.500 112.394 -6.894 RESID 89 (T): HA 4.520 4.520 4.365 0.155 RESID 89 (T): CA 62.300 62.300 62.633 -0.333 RESID 89 (T): CB 71.100 71.100 69.245 1.855 RESID 89 (T): H 7.400 7.400 8.012 -0.612 RESID 90 (M): N 122.400 122.400 117.681 4.719 RESID 90 (M): CA 56.200 56.200 54.323 1.877 RESID 90 (M): CB 36.800 36.800 35.728 1.072 RESID 90 (M): H 7.550 7.550 7.263 0.287 RESID 91 (T): N 105.200 105.200 110.767 -5.567 RESID 91 (T): HA 5.120 5.120 4.625 0.495 RESID 91 (T): CA 59.800 59.800 59.925 -0.125 RESID 91 (T): CB 71.900 71.900 72.226 -0.326 RESID 91 (T): H 7.350 7.350 8.829 -1.479 RESID 92 (L): N 121.200 121.200 120.704 0.496 RESID 92 (L): HA 3.600 3.600 4.044 -0.444 RESID 92 (L): CA 58.100 58.100 55.375 2.725 RESID 92 (L): CB 43.400 43.400 43.147 0.253 RESID 92 (L): H 8.180 8.180 8.156 0.024 RESID 93 (G): N 115.800 115.800 112.080 3.720 RESID 93 (G): CA 44.700 44.700 45.191 -0.491 RESID 93 (G): H 8.490 8.490 8.756 -0.266 RESID 94 (E): N 123.700 123.700 119.713 3.987 RESID 94 (E): HA 4.290 4.290 4.909 -0.619 RESID 94 (E): CA 56.100 56.100 54.653 1.447 RESID 94 (E): CB 33.500 33.500 34.116 -0.616 RESID 94 (E): H 8.650 8.650 7.866 0.784 RESID 95 (K): N 124.200 124.200 124.400 -0.200 RESID 95 (K): HA 5.560 5.560 5.271 0.289 RESID 95 (K): CA 54.600 54.600 55.078 -0.478 RESID 95 (K): CB 35.300 35.300 36.062 -0.762 RESID 95 (K): H 8.950 8.950 8.931 0.019 RESID 96 (A): N 129.100 129.100 129.450 -0.350 RESID 96 (A): HA 4.990 4.990 5.074 -0.084 RESID 96 (A): CA 50.500 50.500 50.135 0.365 RESID 96 (A): CB 23.900 23.900 23.090 0.810 RESID 96 (A): H 9.530 9.530 9.326 0.204 RESID 97 (L): N 122.200 122.200 123.649 -1.449 RESID 97 (L): HA 5.180 5.180 4.726 0.454 RESID 97 (L): CA 53.000 53.000 54.184 -1.184 RESID 97 (L): CB 45.800 45.800 43.428 2.372 RESID 97 (L): H 9.100 9.100 8.810 0.290 RESID 98 (F): N 125.800 125.800 129.907 -4.107 RESID 98 (F): HA 5.700 5.700 5.795 -0.095 RESID 98 (F): CA 56.500 56.500 55.023 1.477 RESID 98 (F): CB 42.300 42.300 42.718 -0.418 RESID 98 (F): H 9.940 9.940 9.386 0.554 RESID 99 (T): N 121.600 121.600 124.741 -3.141 RESID 99 (T): CA 63.500 63.500 62.918 0.582 RESID 99 (T): CB 68.600 68.600 68.617 -0.017 RESID 99 (T): H 9.100 9.100 8.383 0.717 RESID 100 (I): N 127.400 127.400 129.031 -1.631 RESID 100 (I): CA 58.700 58.700 56.648 2.052 RESID 100 (I): CB 39.400 39.400 37.494 1.906 RESID 100 (I): H 9.880 9.880 8.945 0.935 RESID 101 (P): CA 62.200 62.200 61.951 0.249 RESID 101 (P): CB 32.500 32.500 32.256 0.244 RESID 102 (Y): N 118.100 118.100 119.407 -1.307 RESID 102 (Y): HA 4.470 4.470 4.002 0.468 RESID 102 (Y): CA 61.100 61.100 60.516 0.584 RESID 102 (Y): CB 37.000 37.000 36.841 0.159 RESID 102 (Y): H 8.450 8.450 9.061 -0.611 RESID 103 (Q): N 123.800 123.800 116.549 7.251 RESID 103 (Q): HA 4.050 4.050 3.794 0.256 RESID 103 (Q): CA 59.500 59.500 57.246 2.254 RESID 103 (Q): CB 27.300 27.300 27.785 -0.485 RESID 103 (Q): H 9.080 9.080 7.533 1.547 RESID 104 (L): N 116.800 116.800 119.483 -2.683 RESID 104 (L): HA 4.520 4.520 4.363 0.157 RESID 104 (L): CA 53.100 53.100 54.185 -1.085 RESID 104 (L): CB 43.400 43.400 41.901 1.499 RESID 104 (L): H 7.790 7.790 7.444 0.346 RESID 105 (A): N 125.400 125.400 120.231 5.169 RESID 105 (A): HA 4.470 4.470 4.413 0.057 RESID 105 (A): CA 51.000 51.000 51.662 -0.662 RESID 105 (A): CB 18.900 18.900 19.915 -1.015 RESID 105 (A): H 7.780 7.780 7.178 0.602 RESID 106 (Y): N 122.000 122.000 117.850 4.150 RESID 106 (Y): HA 4.610 4.610 4.413 0.197 RESID 106 (Y): CA 59.300 59.300 58.254 1.046 RESID 106 (Y): CB 37.400 37.400 37.908 -0.508 RESID 106 (Y): H 9.430 9.430 8.609 0.821 RESID 107 (G): N 105.500 105.500 108.815 -3.315 RESID 107 (G): CA 46.500 46.500 46.400 0.100 RESID 107 (G): H 8.490 8.490 8.054 0.436 RESID 108 (E): HA 3.510 3.510 4.269 -0.759 RESID 108 (E): CA 59.500 59.500 59.705 -0.205 RESID 108 (E): CB 29.600 29.600 29.520 0.080 RESID 109 (R): N 115.900 115.900 119.331 -3.431 RESID 109 (R): HA 4.180 4.180 4.112 0.068 RESID 109 (R): CA 57.400 57.400 56.627 0.773 RESID 109 (R): CB 30.700 30.700 31.569 -0.869 RESID 109 (R): H 8.840 8.840 7.852 0.988 RESID 110 (G): N 130.700 130.700 105.545 25.155 RESID 110 (G): CA 44.800 44.800 44.807 -0.007 RESID 110 (G): H 7.140 7.140 8.058 -0.918 RESID 111 (Y): N 119.700 119.700 122.063 -2.363 RESID 111 (Y): CA 54.500 54.500 59.040 -4.540 RESID 111 (Y): CB 38.600 38.600 38.603 -0.003 RESID 111 (Y): H 8.570 8.570 8.840 -0.270 RESID 113 (P): CA 63.800 63.800 64.431 -0.631 RESID 113 (P): CB 34.300 34.300 31.885 2.415 RESID 114 (V): N 122.900 122.900 115.658 7.242 RESID 114 (V): HA 3.850 3.850 3.962 -0.112 RESID 114 (V): CA 65.600 65.600 63.528 2.072 RESID 114 (V): CB 33.000 33.000 31.977 1.023 RESID 114 (V): H 7.870 7.870 7.766 0.104 RESID 115 (I): N 118.100 118.100 120.988 -2.888 RESID 115 (I): CA 56.300 56.300 57.537 -1.237 RESID 115 (I): CB 37.700 37.700 36.881 0.819 RESID 115 (I): H 7.550 7.550 7.770 -0.220 RESID 117 (P): HA 3.620 3.620 4.237 -0.617 RESID 117 (P): CA 63.400 63.400 63.609 -0.209 RESID 117 (P): CB 32.800 32.800 31.918 0.882 RESID 118 (K): N 115.100 115.100 117.228 -2.128 RESID 118 (K): HA 2.580 2.580 3.516 -0.936 RESID 118 (K): CA 57.900 57.900 57.011 0.889 RESID 118 (K): CB 29.700 29.700 29.962 -0.262 RESID 118 (K): H 7.330 7.330 8.289 -0.959 RESID 119 (A): N 121.900 121.900 120.829 1.071 RESID 119 (A): HA 4.450 4.450 4.361 0.089 RESID 119 (A): CA 52.700 52.700 52.516 0.184 RESID 119 (A): CB 20.100 20.100 20.311 -0.211 RESID 119 (A): H 7.900 7.900 7.751 0.149 RESID 120 (T): N 121.800 121.800 116.227 5.573 RESID 120 (T): CA 63.100 63.100 61.918 1.182 RESID 120 (T): CB 69.800 69.800 70.191 -0.391 RESID 120 (T): H 8.170 8.170 8.176 -0.006 RESID 121 (L): N 124.200 124.200 126.376 -2.176 RESID 121 (L): CA 53.100 53.100 53.253 -0.153 RESID 121 (L): CB 46.300 46.300 46.571 -0.271 RESID 121 (L): H 8.640 8.640 8.912 -0.272 RESID 122 (V): N 122.200 122.200 122.263 -0.063 RESID 122 (V): HA 5.290 5.290 4.511 0.779 RESID 122 (V): CA 60.700 60.700 61.527 -0.827 RESID 122 (V): CB 33.300 33.300 33.532 -0.232 RESID 122 (V): H 8.860 8.860 8.566 0.294 RESID 123 (F): N 122.900 122.900 124.947 -2.047 RESID 123 (F): HA 5.400 5.400 5.142 0.258 RESID 123 (F): CA 55.400 55.400 56.601 -1.201 RESID 123 (F): CB 44.000 44.000 43.441 0.559 RESID 123 (F): H 9.620 9.620 9.370 0.250 RESID 124 (E): N 125.500 125.500 124.828 0.672 RESID 124 (E): HA 5.900 5.900 4.766 1.134 RESID 124 (E): CA 55.600 55.600 56.635 -1.035 RESID 124 (E): CB 31.800 31.800 30.201 1.599 RESID 124 (E): H 9.180 9.180 9.027 0.153 RESID 125 (V): N 128.100 128.100 121.731 6.369 RESID 125 (V): CA 61.300 61.300 60.767 0.532 RESID 125 (V): CB 35.800 35.800 33.541 2.259 RESID 125 (V): H 9.600 9.600 9.073 0.527 RESID 126 (E): N 128.500 128.500 127.388 1.112 RESID 126 (E): HA 5.630 5.630 5.222 0.408 RESID 126 (E): CA 53.500 53.500 54.514 -1.014 RESID 126 (E): CB 34.000 34.000 34.195 -0.195 RESID 126 (E): H 9.420 9.420 8.775 0.645 RESID 127 (L): N 127.900 127.900 128.543 -0.643 RESID 127 (L): CA 55.100 55.100 53.821 1.279 RESID 127 (L): CB 41.400 41.400 42.159 -0.759 RESID 127 (L): H 8.720 8.720 8.919 -0.199 RESID 128 (L): N 128.700 128.700 128.284 0.416 RESID 128 (L): HA 4.400 4.400 4.291 0.109 RESID 128 (L): CA 55.900 55.900 55.449 0.451 RESID 128 (L): CB 43.700 43.700 42.099 1.601 RESID 128 (L): H 8.690 8.690 8.826 -0.136 RESID 129 (A): N 118.600 118.600 115.902 2.698 RESID 129 (A): HA 4.460 4.460 4.464 -0.004 RESID 129 (A): CA 52.800 52.800 51.632 1.168 RESID 129 (A): CB 21.100 21.100 20.858 0.242 RESID 129 (A): H 7.810 7.810 7.983 -0.173 N HA C CA CB H RESID 9 (M): -1.877 -0.326 ----- 0.378 -0.809 0.206 RESID 10 (G): -2.038 ----- ----- 1.105 ----- -0.011 RESID 11 (T): -4.953 0.027 ----- -1.042 1.728 -0.159 RESID 12 (L): -3.664 0.387 ----- -0.546 1.593 -0.223 RESID 13 (E): 7.662 0.402 ----- -1.025 1.031 -0.326 RESID 14 (A): 1.707 -0.168 ----- 0.354 -1.092 0.919 RESID 15 (Q): -0.133 -0.186 ----- 1.164 -0.763 0.033 RESID 16 (T): 0.791 ----- ----- 0.577 0.076 -0.107 RESID 17 (Q): 1.403 0.017 ----- 0.266 0.199 -0.011 RESID 18 (G): 1.199 ----- ----- 0.437 ----- -0.116 RESID 19 (P): ----- 0.072 ----- 0.822 -0.550 ----- RESID 20 (G): -1.148 ----- ----- 0.578 ----- -0.004 RESID 21 (S): 0.700 ----- ----- 6.080 5.852 -3.694 RESID 22 (M): 0.291 ----- ----- -0.357 1.403 -0.087 RESID 23 (S): -2.954 -0.263 ----- 0.425 -1.304 0.374 RESID 24 (A): 1.328 -0.022 ----- 0.018 0.424 -0.132 RESID 25 (Q): -4.145 0.101 ----- -0.556 1.460 -0.106 RESID 26 (L): -3.680 0.009 ----- 0.342 -0.356 0.055 RESID 27 (E): -1.723 ----- ----- -0.372 -0.915 -0.135 RESID 28 (K): 0.812 -0.741 ----- -0.101 2.373 0.285 RESID 29 (K): 2.309 0.451 ----- 1.193 3.353 -0.055 RESID 30 (V): 0.043 -0.250 ----- 1.578 -0.374 0.243 RESID 31 (L): 0.306 -0.036 ----- 0.399 -1.005 0.386 RESID 32 (T): 2.493 ----- ----- -1.273 1.131 0.171 RESID 33 (P): ----- -0.339 ----- 0.879 0.001 ----- RESID 34 (G): -0.469 ----- ----- 0.795 ----- 0.726 RESID 35 (D): -1.438 -0.065 ----- -2.195 -1.822 -0.040 RESID 36 (G): 1.250 ----- ----- -0.641 ----- 0.544 RESID 37 (V): 0.750 0.367 ----- -1.091 3.646 1.059 RESID 38 (T): 13.339 -0.106 ----- 1.703 -3.128 2.844 RESID 39 (K): 0.417 ----- ----- -0.122 -1.288 -0.088 RESID 40 (P): ----- ----- ----- -0.401 0.355 ----- RESID 41 (Q): 5.659 -0.009 ----- -0.861 1.072 0.737 RESID 42 (A): 3.894 -0.402 ----- 1.052 -1.029 0.186 RESID 43 (G): -0.827 ----- ----- 0.073 ----- 0.186 RESID 44 (K): -0.404 0.130 ----- -0.386 -1.307 0.466 RESID 45 (K): -4.537 0.205 ----- 0.416 1.370 -0.158 RESID 46 (V): -6.516 0.043 ----- -0.487 -0.257 -0.055 RESID 47 (T): -6.766 0.657 ----- -1.247 1.433 -0.338 RESID 48 (V): -4.114 0.568 ----- -0.627 -0.240 0.635 RESID 49 (H): 0.380 0.918 ----- 0.179 1.810 0.003 RESID 50 (Y): -5.085 0.814 ----- 0.197 1.952 1.650 RESID 51 (D): -1.180 0.046 ----- 1.122 0.445 0.086 RESID 52 (G): 0.789 ----- ----- 0.366 ----- 0.445 RESID 53 (R): 0.829 0.145 ----- -1.171 0.036 0.787 RESID 54 (F): -4.558 -0.595 ----- 0.363 -1.300 -0.402 RESID 55 (P): ----- -0.010 ----- 0.805 0.213 ----- RESID 56 (D): -0.755 -0.104 ----- 0.340 -0.791 -0.293 RESID 57 (G): 0.612 ----- ----- 0.164 ----- 0.241 RESID 58 (K): 0.821 0.059 ----- 0.771 -0.516 0.817 RESID 59 (Q): 2.070 0.025 ----- 0.350 0.883 0.594 RESID 60 (F): -5.835 0.213 ----- -3.104 0.673 -0.607 RESID 61 (D): 0.318 ----- ----- 1.730 1.164 -0.697 RESID 62 (S): -4.470 ----- ----- -1.701 3.038 -0.634 RESID 63 (S): 1.351 -0.298 ----- 0.826 -2.564 -0.466 RESID 64 (R): 2.148 -0.312 ----- 0.255 -0.439 0.445 RESID 65 (S): -1.738 -0.189 ----- 0.204 0.076 -0.753 RESID 66 (R): -1.744 -0.008 ----- 1.443 1.199 -0.452 RESID 67 (G): -2.458 ----- ----- 0.055 ----- 0.009 RESID 68 (K): -3.278 0.273 ----- -0.205 0.221 -0.330 RESID 69 (P): ----- -0.656 ----- 0.238 -0.329 ----- RESID 70 (F): 3.414 0.122 ----- -0.139 -0.002 0.038 RESID 71 (Q): -0.173 0.390 ----- -1.236 1.521 -0.103 RESID 72 (F): -2.431 -0.195 ----- -0.807 -0.636 -0.815 RESID 73 (T): -0.410 -0.428 ----- -0.160 -1.458 0.481 RESID 74 (L): 4.100 0.045 ----- 1.332 -0.949 0.107 RESID 75 (G): 6.032 ----- ----- 0.993 ----- 1.035 RESID 76 (A): -0.832 -0.239 ----- 0.761 -0.324 -0.275 RESID 77 (G): 4.274 ----- ----- 0.727 ----- 0.176 RESID 78 (E): -0.927 -0.161 ----- -0.212 0.854 1.261 RESID 79 (V): -5.534 -0.381 ----- -2.856 0.823 -0.728 RESID 80 (I): -2.789 -0.251 ----- 1.447 -0.916 -0.546 RESID 81 (K): 1.592 0.219 ----- 0.657 1.470 0.163 RESID 82 (G): -6.003 ----- ----- 0.229 ----- 2.035 RESID 83 (W): -2.140 -0.351 ----- 2.131 0.770 0.134 RESID 84 (D): 0.554 -0.386 ----- 0.244 0.048 -1.580 RESID 85 (Q): -4.236 0.027 ----- -0.244 0.109 0.299 RESID 86 (G): -1.624 ----- ----- 1.015 ----- 0.051 RESID 87 (V): 5.013 -0.341 ----- 1.939 -2.028 0.980 RESID 88 (A): -5.935 -0.185 ----- -0.451 0.049 -1.175 RESID 89 (T): -6.894 0.155 ----- -0.333 1.855 -0.612 RESID 90 (M): 4.719 ----- ----- 1.877 1.072 0.287 RESID 91 (T): -5.567 0.495 ----- -0.125 -0.326 -1.479 RESID 92 (L): 0.496 -0.444 ----- 2.725 0.253 0.024 RESID 93 (G): 3.720 ----- ----- -0.491 ----- -0.266 RESID 94 (E): 3.987 -0.619 ----- 1.447 -0.616 0.784 RESID 95 (K): -0.200 0.289 ----- -0.478 -0.762 0.019 RESID 96 (A): -0.350 -0.084 ----- 0.365 0.810 0.204 RESID 97 (L): -1.449 0.454 ----- -1.184 2.372 0.290 RESID 98 (F): -4.107 -0.095 ----- 1.477 -0.418 0.554 RESID 99 (T): -3.141 ----- ----- 0.582 -0.017 0.717 RESID 100 (I): -1.631 ----- ----- 2.052 1.906 0.935 RESID 101 (P): ----- ----- ----- 0.249 0.244 ----- RESID 102 (Y): -1.307 0.468 ----- 0.584 0.159 -0.611 RESID 103 (Q): 7.251 0.256 ----- 2.254 -0.485 1.547 RESID 104 (L): -2.683 0.157 ----- -1.085 1.499 0.346 RESID 105 (A): 5.169 0.057 ----- -0.662 -1.015 0.602 RESID 106 (Y): 4.150 0.197 ----- 1.046 -0.508 0.821 RESID 107 (G): -3.315 ----- ----- 0.100 ----- 0.436 RESID 108 (E): ----- -0.759 ----- -0.205 0.080 ----- RESID 109 (R): -3.431 0.068 ----- 0.773 -0.869 0.988 RESID 110 (G): 25.155 ----- ----- -0.007 ----- -0.918 RESID 111 (Y): -2.363 ----- ----- -4.540 -0.003 -0.270 RESID 113 (P): ----- ----- ----- -0.631 2.415 ----- RESID 114 (V): 7.242 -0.112 ----- 2.072 1.023 0.104 RESID 115 (I): -2.888 ----- ----- -1.237 0.819 -0.220 RESID 117 (P): ----- -0.617 ----- -0.209 0.882 ----- RESID 118 (K): -2.128 -0.936 ----- 0.889 -0.262 -0.959 RESID 119 (A): 1.071 0.089 ----- 0.184 -0.211 0.149 RESID 120 (T): 5.573 ----- ----- 1.182 -0.391 -0.006 RESID 121 (L): -2.176 ----- ----- -0.153 -0.271 -0.272 RESID 122 (V): -0.063 0.779 ----- -0.827 -0.232 0.294 RESID 123 (F): -2.047 0.258 ----- -1.201 0.559 0.250 RESID 124 (E): 0.672 1.134 ----- -1.035 1.599 0.153 RESID 125 (V): 6.369 ----- ----- 0.532 2.259 0.527 RESID 126 (E): 1.112 0.408 ----- -1.014 -0.195 0.645 RESID 127 (L): -0.643 ----- ----- 1.279 -0.759 -0.199 RESID 128 (L): 0.416 0.109 ----- 0.451 1.601 -0.136 RESID 129 (A): 2.698 -0.004 ----- 1.168 0.242 -0.173 DATA CS_STAT_INFO N RMS: 4.268 ppm Count: 110 Average Difference: 0.013 +/- 4.288 ppm DATA CS_STAT_INFO HA RMS: 0.441 ppm Count: 113 Average Difference: -0.041 +/- 0.441 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.243 ppm Count: 120 Average Difference: -0.184 +/- 1.235 ppm DATA CS_STAT_INFO CB RMS: 1.359 ppm Count: 104 Average Difference: -0.312 +/- 1.329 ppm DATA CS_STAT_INFO HN RMS: 0.744 ppm Count: 110 Average Difference: -0.098 +/- 0.741 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 8 (H): CA 54.700 54.700 56.481 -1.781 RESID 8 (H): CB 31.200 31.200 29.658 1.542 RESID 9 (M): N 120.000 120.000 125.515 -5.515 RESID 9 (M): HA 4.280 4.280 4.427 -0.147 RESID 9 (M): CA 55.500 55.500 53.731 1.769 RESID 9 (M): CB 32.500 32.500 33.297 -0.797 RESID 9 (M): H 8.110 8.110 7.873 0.237 RESID 10 (G): N 109.800 109.800 110.421 -0.621 RESID 10 (G): CA 45.300 45.300 44.665 0.635 RESID 10 (G): H 8.440 8.440 8.488 -0.048 RESID 11 (T): N 113.600 113.600 122.385 -8.785 RESID 11 (T): HA 4.330 4.330 3.946 0.384 RESID 11 (T): CA 62.000 62.000 62.933 -0.933 RESID 11 (T): CB 69.900 69.900 68.806 1.094 RESID 11 (T): H 8.070 8.070 7.780 0.290 RESID 12 (L): N 124.200 124.200 126.582 -2.382 RESID 12 (L): HA 4.320 4.320 4.511 -0.191 RESID 12 (L): CA 55.500 55.500 54.296 1.204 RESID 12 (L): CB 42.100 42.100 42.100 0.000 RESID 12 (L): H 8.380 8.380 7.953 0.427 RESID 13 (E): N 121.600 121.600 119.909 1.691 RESID 13 (E): HA 4.200 4.200 4.189 0.011 RESID 13 (E): CA 56.900 56.900 56.378 0.522 RESID 13 (E): CB 30.000 30.000 28.812 1.188 RESID 13 (E): H 8.430 8.430 8.568 -0.138 RESID 14 (A): N 124.400 124.400 129.092 -4.692 RESID 14 (A): HA 4.270 4.270 4.339 -0.069 RESID 14 (A): CA 52.700 52.700 52.002 0.698 RESID 14 (A): CB 19.100 19.100 18.625 0.475 RESID 14 (A): H 8.290 8.290 8.511 -0.221 RESID 15 (Q): N 119.100 119.100 122.225 -3.125 RESID 15 (Q): HA 4.390 4.390 4.212 0.178 RESID 15 (Q): CA 56.000 56.000 56.647 -0.647 RESID 15 (Q): CB 29.400 29.400 29.108 0.292 RESID 15 (Q): H 8.370 8.370 8.409 -0.039 RESID 16 (T): N 114.900 114.900 115.925 -1.025 RESID 16 (T): CA 62.100 62.100 61.859 0.241 RESID 16 (T): CB 69.800 69.800 70.030 -0.230 RESID 16 (T): H 8.200 8.200 7.931 0.269 RESID 17 (Q): N 122.200 122.200 122.619 -0.419 RESID 17 (Q): HA 4.430 4.430 4.308 0.122 RESID 17 (Q): CA 55.600 55.600 55.767 -0.167 RESID 17 (Q): CB 29.700 29.700 29.854 -0.154 RESID 17 (Q): H 8.420 8.420 8.389 0.031 RESID 18 (G): N 110.100 110.100 108.362 1.738 RESID 18 (G): CA 44.600 44.600 43.425 1.175 RESID 18 (G): H 8.360 8.360 8.465 -0.105 RESID 19 (P): HA 4.440 4.440 4.317 0.123 RESID 19 (P): CA 63.600 63.600 63.903 -0.303 RESID 19 (P): CB 32.000 32.000 30.909 1.091 RESID 20 (G): N 109.400 109.400 113.153 -3.753 RESID 20 (G): CA 45.300 45.300 45.011 0.289 RESID 20 (G): H 8.630 8.630 8.049 0.581 RESID 21 (S): N 115.400 115.400 119.086 -3.686 RESID 21 (S): CA 63.800 63.800 59.020 4.780 RESID 21 (S): CB 69.800 69.800 61.648 8.152 RESID 21 (S): H 4.180 4.180 8.003 -3.823 RESID 22 (M): N 121.900 121.900 119.520 2.380 RESID 22 (M): CA 55.500 55.500 56.801 -1.301 RESID 22 (M): CB 32.800 32.800 30.837 1.964 RESID 22 (M): H 8.440 8.440 8.295 0.145 RESID 23 (S): N 116.600 116.600 113.443 3.157 RESID 23 (S): HA 4.400 4.400 4.690 -0.290 RESID 23 (S): CA 58.300 58.300 57.325 0.975 RESID 23 (S): CB 63.700 63.700 65.271 -1.571 RESID 23 (S): H 8.290 8.290 7.746 0.544 RESID 24 (A): N 125.700 125.700 129.103 -3.403 RESID 24 (A): HA 4.290 4.290 4.340 -0.050 RESID 24 (A): CA 52.100 52.100 52.491 -0.391 RESID 24 (A): CB 19.300 19.300 19.227 0.072 RESID 24 (A): H 8.200 8.200 8.433 -0.233 RESID 25 (Q): N 118.300 118.300 122.286 -3.986 RESID 25 (Q): HA 4.510 4.510 4.494 0.016 RESID 25 (Q): CA 54.200 54.200 54.922 -0.722 RESID 25 (Q): CB 31.300 31.300 29.917 1.383 RESID 25 (Q): H 8.280 8.280 8.640 -0.360 RESID 26 (L): N 122.100 122.100 127.526 -5.426 RESID 26 (L): HA 4.460 4.460 4.468 -0.008 RESID 26 (L): CA 55.300 55.300 54.133 1.167 RESID 26 (L): CB 43.500 43.500 43.457 0.043 RESID 26 (L): H 8.480 8.480 8.528 -0.048 RESID 27 (E): N 125.300 125.300 126.461 -1.161 RESID 27 (E): CA 55.300 55.300 54.482 0.818 RESID 27 (E): CB 32.400 32.400 32.124 0.276 RESID 27 (E): H 8.240 8.240 8.477 -0.237 RESID 28 (K): N 125.000 125.000 122.869 2.131 RESID 28 (K): HA 4.610 4.610 4.857 -0.247 RESID 28 (K): CA 54.500 54.500 54.484 0.016 RESID 28 (K): CB 35.700 35.700 33.325 2.375 RESID 28 (K): H 8.810 8.810 8.420 0.390 RESID 29 (K): N 128.100 128.100 125.989 2.111 RESID 29 (K): HA 5.030 5.030 4.547 0.483 RESID 29 (K): CA 55.000 55.000 56.162 -1.162 RESID 29 (K): CB 36.200 36.200 36.121 0.079 RESID 29 (K): H 8.850 8.850 8.874 -0.024 RESID 30 (V): N 127.200 127.200 126.656 0.544 RESID 30 (V): HA 3.660 3.660 4.093 -0.433 RESID 30 (V): CA 64.800 64.800 62.697 2.103 RESID 30 (V): CB 31.600 31.600 32.583 -0.983 RESID 30 (V): H 9.170 9.170 8.757 0.413 RESID 31 (L): N 129.800 129.800 127.951 1.849 RESID 31 (L): HA 4.440 4.440 4.737 -0.297 RESID 31 (L): CA 56.000 56.000 54.904 1.096 RESID 31 (L): CB 41.800 41.800 42.767 -0.967 RESID 31 (L): H 9.020 9.020 8.912 0.108 RESID 32 (T): N 115.700 115.700 116.927 -1.227 RESID 32 (T): CA 59.300 59.300 60.493 -1.194 RESID 32 (T): CB 72.500 72.500 70.885 1.615 RESID 32 (T): H 8.220 8.220 8.149 0.071 RESID 33 (P): HA 4.290 4.290 4.778 -0.488 RESID 33 (P): CA 63.000 63.000 62.163 0.837 RESID 33 (P): CB 32.400 32.400 31.967 0.433 RESID 34 (G): N 109.400 109.400 111.879 -2.479 RESID 34 (G): CA 44.200 44.200 43.721 0.479 RESID 34 (G): H 9.010 9.010 8.493 0.517 RESID 35 (D): N 119.400 119.400 119.815 -0.415 RESID 35 (D): HA 4.330 4.330 4.339 -0.009 RESID 35 (D): CA 54.700 54.700 57.045 -2.345 RESID 35 (D): CB 39.400 39.400 41.042 -1.642 RESID 35 (D): H 8.370 8.370 8.299 0.071 RESID 36 (G): N 107.900 107.900 106.866 1.034 RESID 36 (G): CA 46.000 46.000 46.724 -0.724 RESID 36 (G): H 8.750 8.750 8.011 0.739 RESID 37 (V): N 116.200 116.200 115.564 0.636 RESID 37 (V): HA 4.500 4.500 3.989 0.511 RESID 37 (V): CA 62.500 62.500 63.559 -1.058 RESID 37 (V): CB 35.900 35.900 31.458 4.442 RESID 37 (V): H 8.590 8.590 7.882 0.708 RESID 38 (T): N 126.400 126.400 111.679 14.721 RESID 38 (T): HA 4.210 4.210 4.279 -0.069 RESID 38 (T): CA 63.300 63.300 61.925 1.375 RESID 38 (T): CB 65.800 65.800 69.573 -3.772 RESID 38 (T): H 10.650 10.650 7.459 3.191 RESID 39 (K): N 127.000 127.000 126.753 0.247 RESID 39 (K): CA 53.400 53.400 53.094 0.306 RESID 39 (K): CB 33.200 33.200 32.672 0.528 RESID 39 (K): H 8.390 8.390 8.424 -0.034 RESID 40 (P): CA 62.200 62.200 62.708 -0.507 RESID 40 (P): CB 33.300 33.300 32.629 0.671 RESID 41 (Q): N 120.900 120.900 121.608 -0.708 RESID 41 (Q): HA 4.460 4.460 4.495 -0.035 RESID 41 (Q): CA 53.700 53.700 54.294 -0.594 RESID 41 (Q): CB 31.500 31.500 30.867 0.633 RESID 41 (Q): H 8.750 8.750 8.224 0.526 RESID 42 (A): N 125.700 125.700 125.464 0.236 RESID 42 (A): HA 3.780 3.780 4.114 -0.334 RESID 42 (A): CA 53.400 53.400 52.130 1.270 RESID 42 (A): CB 17.800 17.800 19.072 -1.272 RESID 42 (A): H 8.550 8.550 8.312 0.238 RESID 43 (G): N 109.700 109.700 106.679 3.021 RESID 43 (G): CA 45.200 45.200 45.205 -0.005 RESID 43 (G): H 8.970 8.970 8.552 0.418 RESID 44 (K): N 120.300 120.300 118.080 2.220 RESID 44 (K): HA 4.670 4.670 4.557 0.113 RESID 44 (K): CA 53.800 53.800 53.971 -0.171 RESID 44 (K): CB 34.100 34.100 35.798 -1.698 RESID 44 (K): H 7.920 7.920 7.512 0.408 RESID 45 (K): N 120.800 120.800 120.954 -0.154 RESID 45 (K): HA 4.520 4.520 4.445 0.075 RESID 45 (K): CA 56.300 56.300 56.284 0.016 RESID 45 (K): CB 32.900 32.900 32.940 -0.040 RESID 45 (K): H 8.340 8.340 8.333 0.007 RESID 46 (V): N 117.600 117.600 120.765 -3.165 RESID 46 (V): HA 4.560 4.560 4.448 0.112 RESID 46 (V): CA 58.900 58.900 59.886 -0.986 RESID 46 (V): CB 33.900 33.900 35.247 -1.347 RESID 46 (V): H 8.560 8.560 8.702 -0.142 RESID 47 (T): N 115.600 115.600 123.562 -7.962 RESID 47 (T): HA 5.100 5.100 4.969 0.131 RESID 47 (T): CA 61.600 61.600 62.780 -1.180 RESID 47 (T): CB 69.800 69.800 68.758 1.042 RESID 47 (T): H 8.130 8.130 8.596 -0.466 RESID 48 (V): N 118.100 118.100 121.911 -3.811 RESID 48 (V): HA 5.790 5.790 5.369 0.421 RESID 48 (V): CA 58.000 58.000 58.997 -0.997 RESID 48 (V): CB 35.500 35.500 35.885 -0.385 RESID 48 (V): H 9.740 9.740 9.096 0.644 RESID 49 (H): N 119.000 119.000 119.260 -0.260 RESID 49 (H): HA 5.810 5.810 5.261 0.549 RESID 49 (H): CA 54.600 54.600 55.249 -0.649 RESID 49 (H): CB 35.600 35.600 33.779 1.821 RESID 49 (H): H 8.630 8.630 9.035 -0.405 RESID 50 (Y): N 116.800 116.800 118.528 -1.728 RESID 50 (Y): HA 6.230 6.230 5.552 0.678 RESID 50 (Y): CA 56.000 56.000 54.860 1.140 RESID 50 (Y): CB 43.500 43.500 40.968 2.531 RESID 50 (Y): H 9.870 9.870 8.132 1.738 RESID 51 (D): N 120.400 120.400 119.729 0.671 RESID 51 (D): HA 4.950 4.950 4.869 0.081 RESID 51 (D): CA 54.400 54.400 53.115 1.285 RESID 51 (D): CB 44.900 44.900 45.494 -0.594 RESID 51 (D): H 8.840 8.840 8.503 0.337 RESID 52 (G): N 112.500 112.500 107.658 4.842 RESID 52 (G): CA 45.300 45.300 43.963 1.337 RESID 52 (G): H 9.130 9.130 8.592 0.538 RESID 53 (R): N 125.200 125.200 120.296 4.904 RESID 53 (R): HA 5.030 5.030 4.565 0.465 RESID 53 (R): CA 53.900 53.900 55.462 -1.562 RESID 53 (R): CB 34.800 34.800 34.577 0.223 RESID 53 (R): H 9.370 9.370 8.390 0.980 RESID 54 (F): N 119.400 119.400 122.463 -3.063 RESID 54 (F): HA 4.240 4.240 4.961 -0.721 RESID 54 (F): CA 57.300 57.300 55.814 1.486 RESID 54 (F): CB 37.700 37.700 39.065 -1.365 RESID 54 (F): H 8.770 8.770 8.471 0.299 RESID 55 (P): HA 4.280 4.280 4.226 0.054 RESID 55 (P): CA 65.700 65.700 65.049 0.651 RESID 55 (P): CB 31.800 31.800 31.637 0.163 RESID 56 (D): N 113.600 113.600 118.009 -4.409 RESID 56 (D): HA 4.470 4.470 4.454 0.016 RESID 56 (D): CA 53.900 53.900 54.331 -0.431 RESID 56 (D): CB 39.800 39.800 40.742 -0.943 RESID 56 (D): H 7.780 7.780 8.306 -0.526 RESID 57 (G): N 108.700 108.700 106.664 2.036 RESID 57 (G): CA 44.900 44.900 45.112 -0.212 RESID 57 (G): H 8.440 8.440 7.989 0.451 RESID 58 (K): N 122.800 122.800 119.453 3.347 RESID 58 (K): HA 4.250 4.250 4.637 -0.387 RESID 58 (K): CA 57.500 57.500 54.859 2.641 RESID 58 (K): CB 32.600 32.600 35.077 -2.477 RESID 58 (K): H 8.230 8.230 7.771 0.459 RESID 59 (Q): N 125.800 125.800 121.753 4.047 RESID 59 (Q): HA 4.450 4.450 4.962 -0.512 RESID 59 (Q): CA 56.300 56.300 55.086 1.214 RESID 59 (Q): CB 30.900 30.900 30.683 0.217 RESID 59 (Q): H 8.810 8.810 8.557 0.253 RESID 60 (F): N 121.200 121.200 123.779 -2.579 RESID 60 (F): HA 5.100 5.100 4.339 0.761 RESID 60 (F): CA 56.500 56.500 60.154 -3.654 RESID 60 (F): CB 40.900 40.900 39.879 1.021 RESID 60 (F): H 8.340 8.340 9.205 -0.865 RESID 61 (D): N 119.100 119.100 115.453 3.647 RESID 61 (D): CA 54.700 54.700 53.331 1.369 RESID 61 (D): CB 44.200 44.200 43.582 0.618 RESID 61 (D): H 7.030 7.030 8.175 -1.145 RESID 62 (S): N 117.400 117.400 115.206 2.194 RESID 62 (S): CA 57.000 57.000 57.370 -0.370 RESID 62 (S): CB 64.800 64.800 65.370 -0.570 RESID 62 (S): H 8.100 8.100 8.451 -0.351 RESID 63 (S): N 123.600 123.600 122.875 0.725 RESID 63 (S): HA 4.200 4.200 4.411 -0.211 RESID 63 (S): CA 61.300 61.300 60.750 0.550 RESID 63 (S): CB 61.300 61.300 63.510 -2.210 RESID 63 (S): H 8.070 8.070 9.002 -0.932 RESID 64 (R): N 124.000 124.000 121.081 2.919 RESID 64 (R): HA 3.620 3.620 4.152 -0.532 RESID 64 (R): CA 59.300 59.300 59.039 0.261 RESID 64 (R): CB 28.800 28.800 29.451 -0.651 RESID 64 (R): H 8.810 8.810 8.564 0.246 RESID 65 (S): N 114.600 114.600 117.025 -2.425 RESID 65 (S): HA 4.190 4.190 4.264 -0.074 RESID 65 (S): CA 60.700 60.700 60.828 -0.128 RESID 65 (S): CB 62.700 62.700 62.737 -0.037 RESID 65 (S): H 7.800 7.800 7.807 -0.007 RESID 66 (R): N 118.000 118.000 118.436 -0.436 RESID 66 (R): HA 4.420 4.420 4.379 0.041 RESID 66 (R): CA 57.100 57.100 55.214 1.886 RESID 66 (R): CB 31.500 31.500 30.169 1.331 RESID 66 (R): H 7.110 7.110 7.527 -0.417 RESID 67 (G): N 106.700 106.700 109.378 -2.678 RESID 67 (G): CA 45.800 45.800 45.830 -0.030 RESID 67 (G): H 7.800 7.800 7.827 -0.027 RESID 68 (K): N 117.600 117.600 121.462 -3.862 RESID 68 (K): HA 5.010 5.010 4.659 0.351 RESID 68 (K): CA 53.100 53.100 52.380 0.720 RESID 68 (K): CB 34.900 34.900 33.830 1.070 RESID 68 (K): H 7.440 7.440 7.758 -0.318 RESID 69 (P): HA 4.060 4.060 4.381 -0.321 RESID 69 (P): CA 62.700 62.700 62.189 0.511 RESID 69 (P): CB 32.300 32.300 32.341 -0.041 RESID 70 (F): N 123.200 123.200 117.947 5.253 RESID 70 (F): HA 5.040 5.040 4.932 0.108 RESID 70 (F): CA 57.100 57.100 57.237 -0.137 RESID 70 (F): CB 42.900 42.900 44.095 -1.195 RESID 70 (F): H 9.180 9.180 8.684 0.496 RESID 71 (Q): N 126.000 126.000 119.045 6.955 RESID 71 (Q): HA 5.750 5.750 5.593 0.157 RESID 71 (Q): CA 53.300 53.300 54.842 -1.542 RESID 71 (Q): CB 32.900 32.900 32.747 0.153 RESID 71 (Q): H 8.020 8.020 8.638 -0.618 RESID 72 (F): N 116.800 116.800 119.698 -2.898 RESID 72 (F): HA 4.700 4.700 5.043 -0.343 RESID 72 (F): CA 55.500 55.500 56.185 -0.685 RESID 72 (F): CB 40.900 40.900 41.483 -0.583 RESID 72 (F): H 8.110 8.110 9.146 -1.036 RESID 73 (T): N 118.800 118.800 119.140 -0.340 RESID 73 (T): HA 3.960 3.960 4.295 -0.335 RESID 73 (T): CA 62.600 62.600 62.636 -0.036 RESID 73 (T): CB 67.500 67.500 68.744 -1.244 RESID 73 (T): H 9.080 9.080 8.758 0.322 RESID 74 (L): N 132.500 132.500 129.422 3.078 RESID 74 (L): HA 4.140 4.140 3.675 0.465 RESID 74 (L): CA 56.800 56.800 56.006 0.794 RESID 74 (L): CB 41.800 41.800 42.140 -0.340 RESID 74 (L): H 8.220 8.220 8.199 0.021 RESID 75 (G): N 118.100 118.100 113.631 4.469 RESID 75 (G): CA 46.200 46.200 45.428 0.772 RESID 75 (G): H 9.850 9.850 9.178 0.672 RESID 76 (A): N 120.600 120.600 125.325 -4.725 RESID 76 (A): HA 4.500 4.500 4.494 0.006 RESID 76 (A): CA 51.900 51.900 51.302 0.598 RESID 76 (A): CB 20.200 20.200 19.892 0.308 RESID 76 (A): H 7.550 7.550 7.650 -0.100 RESID 77 (G): N 110.500 110.500 105.844 4.656 RESID 77 (G): CA 46.400 46.400 45.383 1.017 RESID 77 (G): H 8.790 8.790 8.634 0.156 RESID 78 (E): N 119.400 119.400 121.034 -1.634 RESID 78 (E): HA 4.150 4.150 4.396 -0.246 RESID 78 (E): CA 57.200 57.200 57.238 -0.038 RESID 78 (E): CB 30.900 30.900 30.647 0.253 RESID 78 (E): H 9.240 9.240 8.318 0.922 RESID 79 (V): N 108.600 108.600 113.301 -4.701 RESID 79 (V): HA 4.220 4.220 4.398 -0.178 RESID 79 (V): CA 57.300 57.300 59.712 -2.412 RESID 79 (V): CB 35.400 35.400 33.958 1.442 RESID 79 (V): H 6.760 6.760 7.420 -0.660 RESID 80 (I): N 111.800 111.800 114.888 -3.088 RESID 80 (I): HA 3.800 3.800 4.016 -0.216 RESID 80 (I): CA 61.800 61.800 61.189 0.611 RESID 80 (I): CB 38.000 38.000 38.194 -0.194 RESID 80 (I): H 7.300 7.300 7.837 -0.537 RESID 81 (K): N 124.700 124.700 125.786 -1.086 RESID 81 (K): HA 4.160 4.160 4.023 0.137 RESID 81 (K): CA 59.700 59.700 58.334 1.365 RESID 81 (K): CB 32.800 32.800 31.482 1.318 RESID 81 (K): H 8.880 8.880 8.673 0.207 RESID 82 (G): N 101.700 101.700 108.352 -6.652 RESID 82 (G): CA 47.300 47.300 46.944 0.356 RESID 82 (G): H 9.580 9.580 8.371 1.209 RESID 83 (W): N 119.300 119.300 121.761 -2.461 RESID 83 (W): HA 4.010 4.010 4.344 -0.334 RESID 83 (W): CA 59.300 59.300 56.571 2.729 RESID 83 (W): CB 29.100 29.100 28.471 0.629 RESID 83 (W): H 7.450 7.450 7.165 0.285 RESID 84 (D): N 120.900 120.900 119.553 1.347 RESID 84 (D): HA 4.000 4.000 4.361 -0.360 RESID 84 (D): CA 58.200 58.200 58.139 0.061 RESID 84 (D): CB 41.000 41.000 40.804 0.196 RESID 84 (D): H 7.120 7.120 8.211 -1.091 RESID 85 (Q): N 114.500 114.500 118.481 -3.981 RESID 85 (Q): HA 4.000 4.000 4.108 -0.108 RESID 85 (Q): CA 58.200 58.200 58.088 0.112 RESID 85 (Q): CB 28.900 28.900 28.837 0.063 RESID 85 (Q): H 8.360 8.360 7.930 0.430 RESID 86 (G): N 106.300 106.300 108.580 -2.280 RESID 86 (G): CA 47.700 47.700 46.801 0.899 RESID 86 (G): H 7.960 7.960 7.957 0.003 RESID 87 (V): N 125.300 125.300 121.533 3.767 RESID 87 (V): HA 3.630 3.630 3.928 -0.298 RESID 87 (V): CA 66.400 66.400 64.225 2.175 RESID 87 (V): CB 30.300 30.300 31.741 -1.442 RESID 87 (V): H 9.090 9.090 8.173 0.917 RESID 88 (A): N 116.500 116.500 123.074 -6.574 RESID 88 (A): HA 3.990 3.990 4.134 -0.144 RESID 88 (A): CA 54.300 54.300 54.822 -0.521 RESID 88 (A): CB 18.600 18.600 18.627 -0.027 RESID 88 (A): H 6.750 6.750 7.971 -1.221 RESID 89 (T): N 105.500 105.500 112.877 -7.377 RESID 89 (T): HA 4.520 4.520 4.354 0.166 RESID 89 (T): CA 62.300 62.300 62.207 0.093 RESID 89 (T): CB 71.100 71.100 68.925 2.175 RESID 89 (T): H 7.400 7.400 7.872 -0.472 RESID 90 (M): N 122.400 122.400 118.087 4.313 RESID 90 (M): CA 56.200 56.200 54.331 1.869 RESID 90 (M): CB 36.800 36.800 36.337 0.463 RESID 90 (M): H 7.550 7.550 7.510 0.040 RESID 91 (T): N 105.200 105.200 109.782 -4.582 RESID 91 (T): HA 5.120 5.120 4.631 0.489 RESID 91 (T): CA 59.800 59.800 59.652 0.148 RESID 91 (T): CB 71.900 71.900 72.298 -0.398 RESID 91 (T): H 7.350 7.350 8.643 -1.293 RESID 92 (L): N 121.200 121.200 121.214 -0.014 RESID 92 (L): HA 3.600 3.600 3.896 -0.296 RESID 92 (L): CA 58.100 58.100 56.130 1.970 RESID 92 (L): CB 43.400 43.400 42.624 0.776 RESID 92 (L): H 8.180 8.180 8.331 -0.151 RESID 93 (G): N 115.800 115.800 112.762 3.038 RESID 93 (G): CA 44.700 44.700 45.212 -0.512 RESID 93 (G): H 8.490 8.490 9.052 -0.562 RESID 94 (E): N 123.700 123.700 120.843 2.857 RESID 94 (E): HA 4.290 4.290 4.891 -0.601 RESID 94 (E): CA 56.100 56.100 54.913 1.187 RESID 94 (E): CB 33.500 33.500 32.936 0.564 RESID 94 (E): H 8.650 8.650 7.729 0.921 RESID 95 (K): N 124.200 124.200 126.955 -2.755 RESID 95 (K): HA 5.560 5.560 5.294 0.266 RESID 95 (K): CA 54.600 54.600 55.070 -0.470 RESID 95 (K): CB 35.300 35.300 36.287 -0.987 RESID 95 (K): H 8.950 8.950 8.685 0.265 RESID 96 (A): N 129.100 129.100 128.999 0.101 RESID 96 (A): HA 4.990 4.990 4.963 0.027 RESID 96 (A): CA 50.500 50.500 50.338 0.162 RESID 96 (A): CB 23.900 23.900 23.006 0.894 RESID 96 (A): H 9.530 9.530 9.247 0.283 RESID 97 (L): N 122.200 122.200 123.925 -1.725 RESID 97 (L): HA 5.180 5.180 4.743 0.437 RESID 97 (L): CA 53.000 53.000 54.115 -1.115 RESID 97 (L): CB 45.800 45.800 43.371 2.429 RESID 97 (L): H 9.100 9.100 8.882 0.218 RESID 98 (F): N 125.800 125.800 129.353 -3.553 RESID 98 (F): HA 5.700 5.700 5.414 0.286 RESID 98 (F): CA 56.500 56.500 55.776 0.724 RESID 98 (F): CB 42.300 42.300 43.254 -0.954 RESID 98 (F): H 9.940 9.940 9.401 0.539 RESID 99 (T): N 121.600 121.600 124.787 -3.187 RESID 99 (T): CA 63.500 63.500 62.970 0.530 RESID 99 (T): CB 68.600 68.600 68.445 0.155 RESID 99 (T): H 9.100 9.100 8.612 0.488 RESID 100 (I): N 127.400 127.400 129.701 -2.301 RESID 100 (I): CA 58.700 58.700 57.422 1.278 RESID 100 (I): CB 39.400 39.400 37.649 1.751 RESID 100 (I): H 9.880 9.880 8.960 0.920 RESID 101 (P): CA 62.200 62.200 62.297 -0.097 RESID 101 (P): CB 32.500 32.500 32.056 0.445 RESID 102 (Y): N 118.100 118.100 118.976 -0.876 RESID 102 (Y): HA 4.470 4.470 4.107 0.363 RESID 102 (Y): CA 61.100 61.100 60.756 0.344 RESID 102 (Y): CB 37.000 37.000 37.040 -0.040 RESID 102 (Y): H 8.450 8.450 8.250 0.200 RESID 103 (Q): N 123.800 123.800 117.735 6.065 RESID 103 (Q): HA 4.050 4.050 4.075 -0.025 RESID 103 (Q): CA 59.500 59.500 57.724 1.776 RESID 103 (Q): CB 27.300 27.300 28.239 -0.939 RESID 103 (Q): H 9.080 9.080 7.724 1.356 RESID 104 (L): N 116.800 116.800 115.958 0.842 RESID 104 (L): HA 4.520 4.520 4.369 0.151 RESID 104 (L): CA 53.100 53.100 53.968 -0.868 RESID 104 (L): CB 43.400 43.400 41.878 1.522 RESID 104 (L): H 7.790 7.790 7.548 0.242 RESID 105 (A): N 125.400 125.400 120.316 5.084 RESID 105 (A): HA 4.470 4.470 4.430 0.040 RESID 105 (A): CA 51.000 51.000 51.434 -0.434 RESID 105 (A): CB 18.900 18.900 20.439 -1.539 RESID 105 (A): H 7.780 7.780 7.244 0.536 RESID 106 (Y): N 122.000 122.000 117.890 4.110 RESID 106 (Y): HA 4.610 4.610 4.330 0.280 RESID 106 (Y): CA 59.300 59.300 58.695 0.605 RESID 106 (Y): CB 37.400 37.400 37.884 -0.484 RESID 106 (Y): H 9.430 9.430 8.636 0.794 RESID 107 (G): N 105.500 105.500 108.009 -2.509 RESID 107 (G): CA 46.500 46.500 45.736 0.764 RESID 107 (G): H 8.490 8.490 7.962 0.528 RESID 108 (E): HA 3.510 3.510 4.058 -0.548 RESID 108 (E): CA 59.500 59.500 59.721 -0.221 RESID 108 (E): CB 29.600 29.600 29.646 -0.046 RESID 109 (R): N 115.900 115.900 118.623 -2.723 RESID 109 (R): HA 4.180 4.180 4.205 -0.025 RESID 109 (R): CA 57.400 57.400 55.782 1.618 RESID 109 (R): CB 30.700 30.700 31.878 -1.178 RESID 109 (R): H 8.840 8.840 7.484 1.356 RESID 110 (G): N 130.700 130.700 106.459 24.241 RESID 110 (G): CA 44.800 44.800 44.937 -0.137 RESID 110 (G): H 7.140 7.140 7.952 -0.812 RESID 111 (Y): N 119.700 119.700 120.406 -0.706 RESID 111 (Y): CA 54.500 54.500 59.242 -4.742 RESID 111 (Y): CB 38.600 38.600 38.602 -0.002 RESID 111 (Y): H 8.570 8.570 8.478 0.092 RESID 113 (P): CA 63.800 63.800 64.387 -0.587 RESID 113 (P): CB 34.300 34.300 31.690 2.610 RESID 114 (V): N 122.900 122.900 116.283 6.617 RESID 114 (V): HA 3.850 3.850 3.896 -0.046 RESID 114 (V): CA 65.600 65.600 63.869 1.731 RESID 114 (V): CB 33.000 33.000 32.072 0.928 RESID 114 (V): H 7.870 7.870 7.810 0.060 RESID 115 (I): N 118.100 118.100 120.515 -2.415 RESID 115 (I): CA 56.300 56.300 57.002 -0.702 RESID 115 (I): CB 37.700 37.700 37.656 0.044 RESID 115 (I): H 7.550 7.550 7.840 -0.290 RESID 117 (P): HA 3.620 3.620 4.287 -0.667 RESID 117 (P): CA 63.400 63.400 63.106 0.294 RESID 117 (P): CB 32.800 32.800 32.272 0.528 RESID 118 (K): N 115.100 115.100 116.629 -1.529 RESID 118 (K): HA 2.580 2.580 3.429 -0.849 RESID 118 (K): CA 57.900 57.900 57.179 0.721 RESID 118 (K): CB 29.700 29.700 29.761 -0.061 RESID 118 (K): H 7.330 7.330 8.287 -0.957 RESID 119 (A): N 121.900 121.900 121.208 0.692 RESID 119 (A): HA 4.450 4.450 4.523 -0.073 RESID 119 (A): CA 52.700 52.700 51.668 1.032 RESID 119 (A): CB 20.100 20.100 20.204 -0.104 RESID 119 (A): H 7.900 7.900 7.599 0.301 RESID 120 (T): N 121.800 121.800 119.820 1.980 RESID 120 (T): CA 63.100 63.100 62.541 0.559 RESID 120 (T): CB 69.800 69.800 69.811 -0.011 RESID 120 (T): H 8.170 8.170 8.547 -0.377 RESID 121 (L): N 124.200 124.200 128.480 -4.280 RESID 121 (L): CA 53.100 53.100 52.730 0.370 RESID 121 (L): CB 46.300 46.300 46.349 -0.049 RESID 121 (L): H 8.640 8.640 9.018 -0.378 RESID 122 (V): N 122.200 122.200 123.372 -1.172 RESID 122 (V): HA 5.290 5.290 4.376 0.914 RESID 122 (V): CA 60.700 60.700 61.955 -1.255 RESID 122 (V): CB 33.300 33.300 32.423 0.877 RESID 122 (V): H 8.860 8.860 8.423 0.437 RESID 123 (F): N 122.900 122.900 126.206 -3.306 RESID 123 (F): HA 5.400 5.400 5.331 0.069 RESID 123 (F): CA 55.400 55.400 56.029 -0.629 RESID 123 (F): CB 44.000 44.000 43.124 0.876 RESID 123 (F): H 9.620 9.620 9.476 0.144 RESID 124 (E): N 125.500 125.500 124.170 1.330 RESID 124 (E): HA 5.900 5.900 4.839 1.061 RESID 124 (E): CA 55.600 55.600 56.159 -0.559 RESID 124 (E): CB 31.800 31.800 30.098 1.702 RESID 124 (E): H 9.180 9.180 8.670 0.510 RESID 125 (V): N 128.100 128.100 120.318 7.782 RESID 125 (V): CA 61.300 61.300 60.575 0.725 RESID 125 (V): CB 35.800 35.800 33.351 2.449 RESID 125 (V): H 9.600 9.600 8.925 0.675 RESID 126 (E): N 128.500 128.500 126.790 1.710 RESID 126 (E): HA 5.630 5.630 5.202 0.428 RESID 126 (E): CA 53.500 53.500 54.582 -1.082 RESID 126 (E): CB 34.000 34.000 34.332 -0.332 RESID 126 (E): H 9.420 9.420 8.992 0.428 RESID 127 (L): N 127.900 127.900 128.583 -0.683 RESID 127 (L): CA 55.100 55.100 54.145 0.955 RESID 127 (L): CB 41.400 41.400 42.478 -1.078 RESID 127 (L): H 8.720 8.720 8.987 -0.267 RESID 128 (L): N 128.700 128.700 129.309 -0.609 RESID 128 (L): HA 4.400 4.400 4.617 -0.217 RESID 128 (L): CA 55.900 55.900 55.961 -0.061 RESID 128 (L): CB 43.700 43.700 42.445 1.255 RESID 128 (L): H 8.690 8.690 8.936 -0.246 RESID 129 (A): N 118.600 118.600 117.470 1.130 RESID 129 (A): HA 4.460 4.460 4.474 -0.014 RESID 129 (A): CA 52.800 52.800 51.961 0.839 RESID 129 (A): CB 21.100 21.100 21.125 -0.025 RESID 129 (A): H 7.810 7.810 7.838 -0.028 N HA C CA CB H RESID 9 (M): -5.515 -0.147 ----- 1.769 -0.797 0.237 RESID 10 (G): -0.621 ----- ----- 0.635 ----- -0.048 RESID 11 (T): -8.785 0.384 ----- -0.933 1.094 0.290 RESID 12 (L): -2.382 -0.191 ----- 1.204 0.000 0.427 RESID 13 (E): 1.691 0.011 ----- 0.522 1.188 -0.138 RESID 14 (A): -4.692 -0.069 ----- 0.698 0.475 -0.221 RESID 15 (Q): -3.125 0.178 ----- -0.647 0.292 -0.039 RESID 16 (T): -1.025 ----- ----- 0.241 -0.230 0.269 RESID 17 (Q): -0.419 0.122 ----- -0.167 -0.154 0.031 RESID 18 (G): 1.738 ----- ----- 1.175 ----- -0.105 RESID 19 (P): ----- 0.123 ----- -0.303 1.091 ----- RESID 20 (G): -3.753 ----- ----- 0.289 ----- 0.581 RESID 21 (S): -3.686 ----- ----- 4.780 8.152 -3.823 RESID 22 (M): 2.380 ----- ----- -1.301 1.964 0.145 RESID 23 (S): 3.157 -0.290 ----- 0.975 -1.571 0.544 RESID 24 (A): -3.403 -0.050 ----- -0.391 0.072 -0.233 RESID 25 (Q): -3.986 0.016 ----- -0.722 1.383 -0.360 RESID 26 (L): -5.426 -0.008 ----- 1.167 0.043 -0.048 RESID 27 (E): -1.161 ----- ----- 0.818 0.276 -0.237 RESID 28 (K): 2.131 -0.247 ----- 0.016 2.375 0.390 RESID 29 (K): 2.111 0.483 ----- -1.162 0.079 -0.024 RESID 30 (V): 0.544 -0.433 ----- 2.103 -0.983 0.413 RESID 31 (L): 1.849 -0.297 ----- 1.096 -0.967 0.108 RESID 32 (T): -1.227 ----- ----- -1.194 1.615 0.071 RESID 33 (P): ----- -0.488 ----- 0.837 0.433 ----- RESID 34 (G): -2.479 ----- ----- 0.479 ----- 0.517 RESID 35 (D): -0.415 -0.009 ----- -2.345 -1.642 0.071 RESID 36 (G): 1.034 ----- ----- -0.724 ----- 0.739 RESID 37 (V): 0.636 0.511 ----- -1.058 4.442 0.708 RESID 38 (T): 14.721 -0.069 ----- 1.375 -3.772 3.191 RESID 39 (K): 0.247 ----- ----- 0.306 0.528 -0.034 RESID 40 (P): ----- ----- ----- -0.507 0.671 ----- RESID 41 (Q): -0.708 -0.035 ----- -0.594 0.633 0.526 RESID 42 (A): 0.236 -0.334 ----- 1.270 -1.272 0.238 RESID 43 (G): 3.021 ----- ----- -0.005 ----- 0.418 RESID 44 (K): 2.220 0.113 ----- -0.171 -1.698 0.408 RESID 45 (K): -0.154 0.075 ----- 0.016 -0.040 0.007 RESID 46 (V): -3.165 0.112 ----- -0.986 -1.347 -0.142 RESID 47 (T): -7.962 0.131 ----- -1.180 1.042 -0.466 RESID 48 (V): -3.811 0.421 ----- -0.997 -0.385 0.644 RESID 49 (H): -0.260 0.549 ----- -0.649 1.821 -0.405 RESID 50 (Y): -1.728 0.678 ----- 1.140 2.531 1.738 RESID 51 (D): 0.671 0.081 ----- 1.285 -0.594 0.337 RESID 52 (G): 4.842 ----- ----- 1.337 ----- 0.538 RESID 53 (R): 4.904 0.465 ----- -1.562 0.223 0.980 RESID 54 (F): -3.063 -0.721 ----- 1.486 -1.365 0.299 RESID 55 (P): ----- 0.054 ----- 0.651 0.163 ----- RESID 56 (D): -4.409 0.016 ----- -0.431 -0.943 -0.526 RESID 57 (G): 2.036 ----- ----- -0.212 ----- 0.451 RESID 58 (K): 3.347 -0.387 ----- 2.641 -2.477 0.459 RESID 59 (Q): 4.047 -0.512 ----- 1.214 0.217 0.253 RESID 60 (F): -2.579 0.761 ----- -3.654 1.021 -0.865 RESID 61 (D): 3.647 ----- ----- 1.369 0.618 -1.145 RESID 62 (S): 2.194 ----- ----- -0.370 -0.570 -0.351 RESID 63 (S): 0.725 -0.211 ----- 0.550 -2.210 -0.932 RESID 64 (R): 2.919 -0.532 ----- 0.261 -0.651 0.246 RESID 65 (S): -2.425 -0.074 ----- -0.128 -0.037 -0.007 RESID 66 (R): -0.436 0.041 ----- 1.886 1.331 -0.417 RESID 67 (G): -2.678 ----- ----- -0.030 ----- -0.027 RESID 68 (K): -3.862 0.351 ----- 0.720 1.070 -0.318 RESID 69 (P): ----- -0.321 ----- 0.511 -0.041 ----- RESID 70 (F): 5.253 0.108 ----- -0.137 -1.195 0.496 RESID 71 (Q): 6.955 0.157 ----- -1.542 0.153 -0.618 RESID 72 (F): -2.898 -0.343 ----- -0.685 -0.583 -1.036 RESID 73 (T): -0.340 -0.335 ----- -0.036 -1.244 0.322 RESID 74 (L): 3.078 0.465 ----- 0.794 -0.340 0.021 RESID 75 (G): 4.469 ----- ----- 0.772 ----- 0.672 RESID 76 (A): -4.725 0.006 ----- 0.598 0.308 -0.100 RESID 77 (G): 4.656 ----- ----- 1.017 ----- 0.156 RESID 78 (E): -1.634 -0.246 ----- -0.038 0.253 0.922 RESID 79 (V): -4.701 -0.178 ----- -2.412 1.442 -0.660 RESID 80 (I): -3.088 -0.216 ----- 0.611 -0.194 -0.537 RESID 81 (K): -1.086 0.137 ----- 1.365 1.318 0.207 RESID 82 (G): -6.652 ----- ----- 0.356 ----- 1.209 RESID 83 (W): -2.461 -0.334 ----- 2.729 0.629 0.285 RESID 84 (D): 1.347 -0.360 ----- 0.061 0.196 -1.091 RESID 85 (Q): -3.981 -0.108 ----- 0.112 0.063 0.430 RESID 86 (G): -2.280 ----- ----- 0.899 ----- 0.003 RESID 87 (V): 3.767 -0.298 ----- 2.175 -1.442 0.917 RESID 88 (A): -6.574 -0.144 ----- -0.521 -0.027 -1.221 RESID 89 (T): -7.377 0.166 ----- 0.093 2.175 -0.472 RESID 90 (M): 4.313 ----- ----- 1.869 0.463 0.040 RESID 91 (T): -4.582 0.489 ----- 0.148 -0.398 -1.293 RESID 92 (L): -0.014 -0.296 ----- 1.970 0.776 -0.151 RESID 93 (G): 3.038 ----- ----- -0.512 ----- -0.562 RESID 94 (E): 2.857 -0.601 ----- 1.187 0.564 0.921 RESID 95 (K): -2.755 0.266 ----- -0.470 -0.987 0.265 RESID 96 (A): 0.101 0.027 ----- 0.162 0.894 0.283 RESID 97 (L): -1.725 0.437 ----- -1.115 2.429 0.218 RESID 98 (F): -3.553 0.286 ----- 0.724 -0.954 0.539 RESID 99 (T): -3.187 ----- ----- 0.530 0.155 0.488 RESID 100 (I): -2.301 ----- ----- 1.278 1.751 0.920 RESID 101 (P): ----- ----- ----- -0.097 0.445 ----- RESID 102 (Y): -0.876 0.363 ----- 0.344 -0.040 0.200 RESID 103 (Q): 6.065 -0.025 ----- 1.776 -0.939 1.356 RESID 104 (L): 0.842 0.151 ----- -0.868 1.522 0.242 RESID 105 (A): 5.084 0.040 ----- -0.434 -1.539 0.536 RESID 106 (Y): 4.110 0.280 ----- 0.605 -0.484 0.794 RESID 107 (G): -2.509 ----- ----- 0.764 ----- 0.528 RESID 108 (E): ----- -0.548 ----- -0.221 -0.046 ----- RESID 109 (R): -2.723 -0.025 ----- 1.618 -1.178 1.356 RESID 110 (G): 24.241 ----- ----- -0.137 ----- -0.812 RESID 111 (Y): -0.706 ----- ----- -4.742 -0.002 0.092 RESID 113 (P): ----- ----- ----- -0.587 2.610 ----- RESID 114 (V): 6.617 -0.046 ----- 1.731 0.928 0.060 RESID 115 (I): -2.415 ----- ----- -0.702 0.044 -0.290 RESID 117 (P): ----- -0.667 ----- 0.294 0.528 ----- RESID 118 (K): -1.529 -0.849 ----- 0.721 -0.061 -0.957 RESID 119 (A): 0.692 -0.073 ----- 1.032 -0.104 0.301 RESID 120 (T): 1.980 ----- ----- 0.559 -0.011 -0.377 RESID 121 (L): -4.280 ----- ----- 0.370 -0.049 -0.378 RESID 122 (V): -1.172 0.914 ----- -1.255 0.877 0.437 RESID 123 (F): -3.306 0.069 ----- -0.629 0.876 0.144 RESID 124 (E): 1.330 1.061 ----- -0.559 1.702 0.510 RESID 125 (V): 7.782 ----- ----- 0.725 2.449 0.675 RESID 126 (E): 1.710 0.428 ----- -1.082 -0.332 0.428 RESID 127 (L): -0.683 ----- ----- 0.955 -1.078 -0.267 RESID 128 (L): -0.609 -0.217 ----- -0.061 1.255 -0.246 RESID 129 (A): 1.130 -0.014 ----- 0.839 -0.025 -0.028 DATA CS_STAT_INFO N RMS: 4.349 ppm Count: 110 Average Difference: 0.069 +/- 4.368 ppm DATA CS_STAT_INFO HA RMS: 0.440 ppm Count: 113 Average Difference: -0.037 +/- 0.441 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.241 ppm Count: 120 Average Difference: -0.213 +/- 1.228 ppm DATA CS_STAT_INFO CB RMS: 1.464 ppm Count: 104 Average Difference: -0.271 +/- 1.446 ppm DATA CS_STAT_INFO HN RMS: 0.739 ppm Count: 110 Average Difference: -0.102 +/- 0.735 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 8 (H): CA 54.700 54.700 56.638 -1.938 RESID 8 (H): CB 31.200 31.200 30.132 1.068 RESID 9 (M): N 120.000 120.000 120.064 -0.064 RESID 9 (M): HA 4.280 4.280 4.997 -0.717 RESID 9 (M): CA 55.500 55.500 54.694 0.806 RESID 9 (M): CB 32.500 32.500 35.035 -2.535 RESID 9 (M): H 8.110 8.110 8.434 -0.324 RESID 10 (G): N 109.800 109.800 108.811 0.989 RESID 10 (G): CA 45.300 45.300 44.357 0.943 RESID 10 (G): H 8.440 8.440 8.704 -0.264 RESID 11 (T): N 113.600 113.600 115.631 -2.031 RESID 11 (T): HA 4.330 4.330 4.355 -0.025 RESID 11 (T): CA 62.000 62.000 61.819 0.181 RESID 11 (T): CB 69.900 69.900 69.397 0.503 RESID 11 (T): H 8.070 8.070 8.254 -0.184 RESID 12 (L): N 124.200 124.200 124.508 -0.308 RESID 12 (L): HA 4.320 4.320 4.117 0.203 RESID 12 (L): CA 55.500 55.500 56.714 -1.214 RESID 12 (L): CB 42.100 42.100 41.641 0.459 RESID 12 (L): H 8.380 8.380 8.596 -0.216 RESID 13 (E): N 121.600 121.600 119.462 2.138 RESID 13 (E): HA 4.200 4.200 4.456 -0.256 RESID 13 (E): CA 56.900 56.900 55.553 1.347 RESID 13 (E): CB 30.000 30.000 29.511 0.489 RESID 13 (E): H 8.430 8.430 8.149 0.281 RESID 14 (A): N 124.400 124.400 127.431 -3.031 RESID 14 (A): HA 4.270 4.270 4.372 -0.102 RESID 14 (A): CA 52.700 52.700 51.791 0.909 RESID 14 (A): CB 19.100 19.100 19.933 -0.833 RESID 14 (A): H 8.290 8.290 8.344 -0.054 RESID 15 (Q): N 119.100 119.100 120.001 -0.901 RESID 15 (Q): HA 4.390 4.390 4.268 0.122 RESID 15 (Q): CA 56.000 56.000 56.215 -0.215 RESID 15 (Q): CB 29.400 29.400 29.111 0.288 RESID 15 (Q): H 8.370 8.370 8.422 -0.052 RESID 16 (T): N 114.900 114.900 112.469 2.431 RESID 16 (T): CA 62.100 62.100 62.406 -0.306 RESID 16 (T): CB 69.800 69.800 69.058 0.742 RESID 16 (T): H 8.200 8.200 8.265 -0.065 RESID 17 (Q): N 122.200 122.200 120.302 1.898 RESID 17 (Q): HA 4.430 4.430 4.501 -0.071 RESID 17 (Q): CA 55.600 55.600 55.327 0.273 RESID 17 (Q): CB 29.700 29.700 31.034 -1.334 RESID 17 (Q): H 8.420 8.420 7.685 0.735 RESID 18 (G): N 110.100 110.100 111.922 -1.822 RESID 18 (G): CA 44.600 44.600 45.605 -1.005 RESID 18 (G): H 8.360 8.360 8.079 0.281 RESID 19 (P): HA 4.440 4.440 4.705 -0.265 RESID 19 (P): CA 63.600 63.600 62.542 1.058 RESID 19 (P): CB 32.000 32.000 30.782 1.218 RESID 20 (G): N 109.400 109.400 109.623 -0.223 RESID 20 (G): CA 45.300 45.300 44.969 0.331 RESID 20 (G): H 8.630 8.630 7.748 0.882 RESID 21 (S): N 115.400 115.400 118.480 -3.080 RESID 21 (S): CA 63.800 63.800 56.911 6.889 RESID 21 (S): CB 69.800 69.800 64.230 5.570 RESID 21 (S): H 4.180 4.180 7.946 -3.766 RESID 22 (M): N 121.900 121.900 123.232 -1.332 RESID 22 (M): CA 55.500 55.500 56.657 -1.157 RESID 22 (M): CB 32.800 32.800 32.998 -0.198 RESID 22 (M): H 8.440 8.440 8.555 -0.115 RESID 23 (S): N 116.600 116.600 116.500 0.100 RESID 23 (S): HA 4.400 4.400 4.429 -0.029 RESID 23 (S): CA 58.300 58.300 57.406 0.894 RESID 23 (S): CB 63.700 63.700 64.460 -0.761 RESID 23 (S): H 8.290 8.290 7.455 0.835 RESID 24 (A): N 125.700 125.700 124.682 1.018 RESID 24 (A): HA 4.290 4.290 4.075 0.215 RESID 24 (A): CA 52.100 52.100 52.728 -0.628 RESID 24 (A): CB 19.300 19.300 18.736 0.564 RESID 24 (A): H 8.200 8.200 8.278 -0.078 RESID 25 (Q): N 118.300 118.300 123.160 -4.860 RESID 25 (Q): HA 4.510 4.510 4.316 0.194 RESID 25 (Q): CA 54.200 54.200 55.209 -1.009 RESID 25 (Q): CB 31.300 31.300 29.990 1.310 RESID 25 (Q): H 8.280 8.280 8.300 -0.020 RESID 26 (L): N 122.100 122.100 125.637 -3.537 RESID 26 (L): HA 4.460 4.460 4.422 0.038 RESID 26 (L): CA 55.300 55.300 54.568 0.732 RESID 26 (L): CB 43.500 43.500 44.187 -0.687 RESID 26 (L): H 8.480 8.480 8.382 0.098 RESID 27 (E): N 125.300 125.300 127.367 -2.067 RESID 27 (E): CA 55.300 55.300 55.069 0.231 RESID 27 (E): CB 32.400 32.400 32.052 0.348 RESID 27 (E): H 8.240 8.240 7.992 0.248 RESID 28 (K): N 125.000 125.000 124.188 0.812 RESID 28 (K): HA 4.610 4.610 5.296 -0.686 RESID 28 (K): CA 54.500 54.500 54.309 0.191 RESID 28 (K): CB 35.700 35.700 32.516 3.184 RESID 28 (K): H 8.810 8.810 8.482 0.328 RESID 29 (K): N 128.100 128.100 125.819 2.281 RESID 29 (K): HA 5.030 5.030 4.583 0.447 RESID 29 (K): CA 55.000 55.000 55.027 -0.027 RESID 29 (K): CB 36.200 36.200 34.782 1.418 RESID 29 (K): H 8.850 8.850 8.742 0.108 RESID 30 (V): N 127.200 127.200 127.284 -0.084 RESID 30 (V): HA 3.660 3.660 3.910 -0.250 RESID 30 (V): CA 64.800 64.800 63.570 1.230 RESID 30 (V): CB 31.600 31.600 32.215 -0.615 RESID 30 (V): H 9.170 9.170 8.892 0.278 RESID 31 (L): N 129.800 129.800 130.712 -0.912 RESID 31 (L): HA 4.440 4.440 4.561 -0.121 RESID 31 (L): CA 56.000 56.000 56.679 -0.679 RESID 31 (L): CB 41.800 41.800 43.248 -1.448 RESID 31 (L): H 9.020 9.020 8.960 0.060 RESID 32 (T): N 115.700 115.700 116.282 -0.582 RESID 32 (T): CA 59.300 59.300 59.816 -0.516 RESID 32 (T): CB 72.500 72.500 69.453 3.047 RESID 32 (T): H 8.220 8.220 8.166 0.054 RESID 33 (P): HA 4.290 4.290 4.436 -0.146 RESID 33 (P): CA 63.000 63.000 62.444 0.556 RESID 33 (P): CB 32.400 32.400 32.383 0.017 RESID 34 (G): N 109.400 109.400 109.676 -0.276 RESID 34 (G): CA 44.200 44.200 43.419 0.781 RESID 34 (G): H 9.010 9.010 8.318 0.692 RESID 35 (D): N 119.400 119.400 119.399 0.001 RESID 35 (D): HA 4.330 4.330 4.405 -0.075 RESID 35 (D): CA 54.700 54.700 55.871 -1.171 RESID 35 (D): CB 39.400 39.400 41.214 -1.814 RESID 35 (D): H 8.370 8.370 8.284 0.086 RESID 36 (G): N 107.900 107.900 107.952 -0.052 RESID 36 (G): CA 46.000 46.000 45.605 0.396 RESID 36 (G): H 8.750 8.750 8.571 0.179 RESID 37 (V): N 116.200 116.200 117.002 -0.802 RESID 37 (V): HA 4.500 4.500 4.466 0.034 RESID 37 (V): CA 62.500 62.500 62.118 0.382 RESID 37 (V): CB 35.900 35.900 31.901 3.999 RESID 37 (V): H 8.590 8.590 7.973 0.617 RESID 38 (T): N 126.400 126.400 116.864 9.536 RESID 38 (T): HA 4.210 4.210 4.372 -0.162 RESID 38 (T): CA 63.300 63.300 61.805 1.495 RESID 38 (T): CB 65.800 65.800 69.845 -4.045 RESID 38 (T): H 10.650 10.650 7.804 2.846 RESID 39 (K): N 127.000 127.000 124.642 2.358 RESID 39 (K): CA 53.400 53.400 53.555 -0.155 RESID 39 (K): CB 33.200 33.200 32.547 0.653 RESID 39 (K): H 8.390 8.390 8.334 0.056 RESID 40 (P): CA 62.200 62.200 62.892 -0.692 RESID 40 (P): CB 33.300 33.300 32.448 0.852 RESID 41 (Q): N 120.900 120.900 120.507 0.393 RESID 41 (Q): HA 4.460 4.460 4.449 0.011 RESID 41 (Q): CA 53.700 53.700 54.308 -0.608 RESID 41 (Q): CB 31.500 31.500 31.135 0.365 RESID 41 (Q): H 8.750 8.750 8.171 0.579 RESID 42 (A): N 125.700 125.700 123.955 1.745 RESID 42 (A): HA 3.780 3.780 4.402 -0.622 RESID 42 (A): CA 53.400 53.400 51.843 1.557 RESID 42 (A): CB 17.800 17.800 19.364 -1.564 RESID 42 (A): H 8.550 8.550 8.434 0.116 RESID 43 (G): N 109.700 109.700 106.617 3.083 RESID 43 (G): CA 45.200 45.200 45.043 0.157 RESID 43 (G): H 8.970 8.970 8.638 0.332 RESID 44 (K): N 120.300 120.300 118.020 2.280 RESID 44 (K): HA 4.670 4.670 4.539 0.131 RESID 44 (K): CA 53.800 53.800 54.171 -0.371 RESID 44 (K): CB 34.100 34.100 35.856 -1.756 RESID 44 (K): H 7.920 7.920 7.446 0.474 RESID 45 (K): N 120.800 120.800 123.329 -2.529 RESID 45 (K): HA 4.520 4.520 4.397 0.123 RESID 45 (K): CA 56.300 56.300 55.984 0.316 RESID 45 (K): CB 32.900 32.900 32.315 0.585 RESID 45 (K): H 8.340 8.340 8.394 -0.054 RESID 46 (V): N 117.600 117.600 123.844 -6.244 RESID 46 (V): HA 4.560 4.560 4.413 0.147 RESID 46 (V): CA 58.900 58.900 59.145 -0.245 RESID 46 (V): CB 33.900 33.900 33.960 -0.060 RESID 46 (V): H 8.560 8.560 8.753 -0.193 RESID 47 (T): N 115.600 115.600 121.131 -5.531 RESID 47 (T): HA 5.100 5.100 4.918 0.182 RESID 47 (T): CA 61.600 61.600 62.146 -0.546 RESID 47 (T): CB 69.800 69.800 68.949 0.851 RESID 47 (T): H 8.130 8.130 8.666 -0.536 RESID 48 (V): N 118.100 118.100 122.605 -4.505 RESID 48 (V): HA 5.790 5.790 5.326 0.464 RESID 48 (V): CA 58.000 58.000 59.052 -1.052 RESID 48 (V): CB 35.500 35.500 35.218 0.282 RESID 48 (V): H 9.740 9.740 9.395 0.345 RESID 49 (H): N 119.000 119.000 118.262 0.738 RESID 49 (H): HA 5.810 5.810 4.961 0.849 RESID 49 (H): CA 54.600 54.600 55.414 -0.814 RESID 49 (H): CB 35.600 35.600 34.020 1.580 RESID 49 (H): H 8.630 8.630 8.655 -0.025 RESID 50 (Y): N 116.800 116.800 120.413 -3.613 RESID 50 (Y): HA 6.230 6.230 5.235 0.995 RESID 50 (Y): CA 56.000 56.000 55.896 0.104 RESID 50 (Y): CB 43.500 43.500 42.060 1.440 RESID 50 (Y): H 9.870 9.870 8.187 1.683 RESID 51 (D): N 120.400 120.400 120.005 0.395 RESID 51 (D): HA 4.950 4.950 4.931 0.019 RESID 51 (D): CA 54.400 54.400 53.654 0.746 RESID 51 (D): CB 44.900 44.900 44.779 0.121 RESID 51 (D): H 8.840 8.840 8.722 0.118 RESID 52 (G): N 112.500 112.500 110.657 1.843 RESID 52 (G): CA 45.300 45.300 44.977 0.323 RESID 52 (G): H 9.130 9.130 8.747 0.383 RESID 53 (R): N 125.200 125.200 125.066 0.134 RESID 53 (R): HA 5.030 5.030 4.432 0.598 RESID 53 (R): CA 53.900 53.900 54.046 -0.146 RESID 53 (R): CB 34.800 34.800 33.899 0.901 RESID 53 (R): H 9.370 9.370 8.439 0.931 RESID 54 (F): N 119.400 119.400 124.453 -5.053 RESID 54 (F): HA 4.240 4.240 4.913 -0.673 RESID 54 (F): CA 57.300 57.300 55.507 1.793 RESID 54 (F): CB 37.700 37.700 38.479 -0.779 RESID 54 (F): H 8.770 8.770 8.861 -0.091 RESID 55 (P): HA 4.280 4.280 4.277 0.003 RESID 55 (P): CA 65.700 65.700 65.099 0.601 RESID 55 (P): CB 31.800 31.800 31.627 0.173 RESID 56 (D): N 113.600 113.600 114.829 -1.229 RESID 56 (D): HA 4.470 4.470 4.557 -0.087 RESID 56 (D): CA 53.900 53.900 53.874 0.026 RESID 56 (D): CB 39.800 39.800 40.756 -0.956 RESID 56 (D): H 7.780 7.780 8.054 -0.274 RESID 57 (G): N 108.700 108.700 109.256 -0.556 RESID 57 (G): CA 44.900 44.900 44.743 0.157 RESID 57 (G): H 8.440 8.440 8.258 0.182 RESID 58 (K): N 122.800 122.800 121.957 0.843 RESID 58 (K): HA 4.250 4.250 4.609 -0.359 RESID 58 (K): CA 57.500 57.500 55.621 1.879 RESID 58 (K): CB 32.600 32.600 34.198 -1.598 RESID 58 (K): H 8.230 8.230 8.151 0.079 RESID 59 (Q): N 125.800 125.800 120.186 5.614 RESID 59 (Q): HA 4.450 4.450 4.041 0.409 RESID 59 (Q): CA 56.300 56.300 55.075 1.225 RESID 59 (Q): CB 30.900 30.900 30.959 -0.059 RESID 59 (Q): H 8.810 8.810 8.310 0.500 RESID 60 (F): N 121.200 121.200 124.167 -2.967 RESID 60 (F): HA 5.100 5.100 4.515 0.585 RESID 60 (F): CA 56.500 56.500 60.518 -4.018 RESID 60 (F): CB 40.900 40.900 39.841 1.059 RESID 60 (F): H 8.340 8.340 8.845 -0.505 RESID 61 (D): N 119.100 119.100 118.694 0.406 RESID 61 (D): CA 54.700 54.700 53.554 1.146 RESID 61 (D): CB 44.200 44.200 42.994 1.206 RESID 61 (D): H 7.030 7.030 8.321 -1.291 RESID 62 (S): N 117.400 117.400 122.197 -4.797 RESID 62 (S): CA 57.000 57.000 57.415 -0.415 RESID 62 (S): CB 64.800 64.800 63.468 1.332 RESID 62 (S): H 8.100 8.100 8.679 -0.579 RESID 63 (S): N 123.600 123.600 123.509 0.091 RESID 63 (S): HA 4.200 4.200 4.218 -0.018 RESID 63 (S): CA 61.300 61.300 61.354 -0.054 RESID 63 (S): CB 61.300 61.300 63.298 -1.998 RESID 63 (S): H 8.070 8.070 8.713 -0.643 RESID 64 (R): N 124.000 124.000 121.079 2.921 RESID 64 (R): HA 3.620 3.620 3.860 -0.240 RESID 64 (R): CA 59.300 59.300 58.732 0.568 RESID 64 (R): CB 28.800 28.800 29.261 -0.461 RESID 64 (R): H 8.810 8.810 8.211 0.599 RESID 65 (S): N 114.600 114.600 116.506 -1.906 RESID 65 (S): HA 4.190 4.190 4.287 -0.097 RESID 65 (S): CA 60.700 60.700 60.828 -0.128 RESID 65 (S): CB 62.700 62.700 63.138 -0.438 RESID 65 (S): H 7.800 7.800 8.266 -0.466 RESID 66 (R): N 118.000 118.000 118.324 -0.324 RESID 66 (R): HA 4.420 4.420 4.339 0.081 RESID 66 (R): CA 57.100 57.100 56.123 0.977 RESID 66 (R): CB 31.500 31.500 30.713 0.787 RESID 66 (R): H 7.110 7.110 7.539 -0.429 RESID 67 (G): N 106.700 106.700 107.853 -1.153 RESID 67 (G): CA 45.800 45.800 45.839 -0.039 RESID 67 (G): H 7.800 7.800 7.786 0.014 RESID 68 (K): N 117.600 117.600 121.450 -3.850 RESID 68 (K): HA 5.010 5.010 4.710 0.300 RESID 68 (K): CA 53.100 53.100 54.194 -1.094 RESID 68 (K): CB 34.900 34.900 33.444 1.456 RESID 68 (K): H 7.440 7.440 7.784 -0.344 RESID 69 (P): HA 4.060 4.060 4.877 -0.817 RESID 69 (P): CA 62.700 62.700 62.369 0.331 RESID 69 (P): CB 32.300 32.300 32.928 -0.629 RESID 70 (F): N 123.200 123.200 121.346 1.854 RESID 70 (F): HA 5.040 5.040 4.911 0.129 RESID 70 (F): CA 57.100 57.100 56.910 0.189 RESID 70 (F): CB 42.900 42.900 42.379 0.521 RESID 70 (F): H 9.180 9.180 9.235 -0.055 RESID 71 (Q): N 126.000 126.000 126.920 -0.920 RESID 71 (Q): HA 5.750 5.750 5.430 0.320 RESID 71 (Q): CA 53.300 53.300 54.401 -1.101 RESID 71 (Q): CB 32.900 32.900 32.071 0.829 RESID 71 (Q): H 8.020 8.020 8.183 -0.163 RESID 72 (F): N 116.800 116.800 119.195 -2.395 RESID 72 (F): HA 4.700 4.700 4.821 -0.121 RESID 72 (F): CA 55.500 55.500 56.198 -0.698 RESID 72 (F): CB 40.900 40.900 40.512 0.388 RESID 72 (F): H 8.110 8.110 8.777 -0.667 RESID 73 (T): N 118.800 118.800 117.691 1.109 RESID 73 (T): HA 3.960 3.960 4.404 -0.444 RESID 73 (T): CA 62.600 62.600 63.092 -0.492 RESID 73 (T): CB 67.500 67.500 68.361 -0.861 RESID 73 (T): H 9.080 9.080 8.661 0.419 RESID 74 (L): N 132.500 132.500 129.369 3.131 RESID 74 (L): HA 4.140 4.140 4.107 0.033 RESID 74 (L): CA 56.800 56.800 55.510 1.290 RESID 74 (L): CB 41.800 41.800 41.948 -0.148 RESID 74 (L): H 8.220 8.220 8.386 -0.166 RESID 75 (G): N 118.100 118.100 114.508 3.592 RESID 75 (G): CA 46.200 46.200 44.497 1.703 RESID 75 (G): H 9.850 9.850 8.426 1.424 RESID 76 (A): N 120.600 120.600 124.483 -3.883 RESID 76 (A): HA 4.500 4.500 4.541 -0.041 RESID 76 (A): CA 51.900 51.900 51.940 -0.040 RESID 76 (A): CB 20.200 20.200 19.952 0.248 RESID 76 (A): H 7.550 7.550 7.945 -0.395 RESID 77 (G): N 110.500 110.500 110.526 -0.026 RESID 77 (G): CA 46.400 46.400 45.623 0.777 RESID 77 (G): H 8.790 8.790 8.816 -0.026 RESID 78 (E): N 119.400 119.400 120.526 -1.126 RESID 78 (E): HA 4.150 4.150 4.314 -0.164 RESID 78 (E): CA 57.200 57.200 57.164 0.036 RESID 78 (E): CB 30.900 30.900 30.263 0.637 RESID 78 (E): H 9.240 9.240 8.258 0.982 RESID 79 (V): N 108.600 108.600 115.767 -7.167 RESID 79 (V): HA 4.220 4.220 4.476 -0.256 RESID 79 (V): CA 57.300 57.300 60.766 -3.466 RESID 79 (V): CB 35.400 35.400 33.353 2.047 RESID 79 (V): H 6.760 6.760 7.446 -0.686 RESID 80 (I): N 111.800 111.800 115.529 -3.729 RESID 80 (I): HA 3.800 3.800 4.210 -0.410 RESID 80 (I): CA 61.800 61.800 61.251 0.549 RESID 80 (I): CB 38.000 38.000 39.096 -1.096 RESID 80 (I): H 7.300 7.300 7.978 -0.678 RESID 81 (K): N 124.700 124.700 122.996 1.704 RESID 81 (K): HA 4.160 4.160 4.036 0.124 RESID 81 (K): CA 59.700 59.700 58.641 1.059 RESID 81 (K): CB 32.800 32.800 31.230 1.570 RESID 81 (K): H 8.880 8.880 8.929 -0.049 RESID 82 (G): N 101.700 101.700 107.175 -5.475 RESID 82 (G): CA 47.300 47.300 46.974 0.327 RESID 82 (G): H 9.580 9.580 8.574 1.006 RESID 83 (W): N 119.300 119.300 121.665 -2.365 RESID 83 (W): HA 4.010 4.010 4.538 -0.528 RESID 83 (W): CA 59.300 59.300 56.960 2.340 RESID 83 (W): CB 29.100 29.100 29.054 0.046 RESID 83 (W): H 7.450 7.450 7.363 0.087 RESID 84 (D): N 120.900 120.900 121.217 -0.317 RESID 84 (D): HA 4.000 4.000 4.329 -0.329 RESID 84 (D): CA 58.200 58.200 58.359 -0.159 RESID 84 (D): CB 41.000 41.000 40.902 0.098 RESID 84 (D): H 7.120 7.120 8.618 -1.498 RESID 85 (Q): N 114.500 114.500 118.588 -4.088 RESID 85 (Q): HA 4.000 4.000 4.115 -0.115 RESID 85 (Q): CA 58.200 58.200 58.095 0.105 RESID 85 (Q): CB 28.900 28.900 28.754 0.146 RESID 85 (Q): H 8.360 8.360 8.220 0.140 RESID 86 (G): N 106.300 106.300 108.455 -2.155 RESID 86 (G): CA 47.700 47.700 46.889 0.812 RESID 86 (G): H 7.960 7.960 7.935 0.025 RESID 87 (V): N 125.300 125.300 121.816 3.484 RESID 87 (V): HA 3.630 3.630 3.843 -0.213 RESID 87 (V): CA 66.400 66.400 64.476 1.924 RESID 87 (V): CB 30.300 30.300 31.400 -1.100 RESID 87 (V): H 9.090 9.090 8.145 0.945 RESID 88 (A): N 116.500 116.500 122.508 -6.008 RESID 88 (A): HA 3.990 3.990 4.118 -0.128 RESID 88 (A): CA 54.300 54.300 54.735 -0.435 RESID 88 (A): CB 18.600 18.600 18.680 -0.080 RESID 88 (A): H 6.750 6.750 7.969 -1.219 RESID 89 (T): N 105.500 105.500 111.475 -5.975 RESID 89 (T): HA 4.520 4.520 4.416 0.104 RESID 89 (T): CA 62.300 62.300 62.684 -0.384 RESID 89 (T): CB 71.100 71.100 69.499 1.601 RESID 89 (T): H 7.400 7.400 8.077 -0.677 RESID 90 (M): N 122.400 122.400 118.073 4.327 RESID 90 (M): CA 56.200 56.200 54.796 1.404 RESID 90 (M): CB 36.800 36.800 35.650 1.151 RESID 90 (M): H 7.550 7.550 7.253 0.297 RESID 91 (T): N 105.200 105.200 108.291 -3.091 RESID 91 (T): HA 5.120 5.120 4.540 0.580 RESID 91 (T): CA 59.800 59.800 59.833 -0.033 RESID 91 (T): CB 71.900 71.900 72.153 -0.254 RESID 91 (T): H 7.350 7.350 8.072 -0.722 RESID 92 (L): N 121.200 121.200 122.452 -1.252 RESID 92 (L): HA 3.600 3.600 3.889 -0.289 RESID 92 (L): CA 58.100 58.100 55.905 2.195 RESID 92 (L): CB 43.400 43.400 41.859 1.541 RESID 92 (L): H 8.180 8.180 8.325 -0.145 RESID 93 (G): N 115.800 115.800 114.518 1.282 RESID 93 (G): CA 44.700 44.700 45.404 -0.703 RESID 93 (G): H 8.490 8.490 8.995 -0.505 RESID 94 (E): N 123.700 123.700 120.088 3.612 RESID 94 (E): HA 4.290 4.290 4.989 -0.699 RESID 94 (E): CA 56.100 56.100 54.230 1.870 RESID 94 (E): CB 33.500 33.500 33.409 0.091 RESID 94 (E): H 8.650 8.650 7.701 0.949 RESID 95 (K): N 124.200 124.200 128.650 -4.450 RESID 95 (K): HA 5.560 5.560 5.356 0.204 RESID 95 (K): CA 54.600 54.600 54.837 -0.237 RESID 95 (K): CB 35.300 35.300 35.232 0.068 RESID 95 (K): H 8.950 8.950 8.671 0.279 RESID 96 (A): N 129.100 129.100 129.614 -0.514 RESID 96 (A): HA 4.990 4.990 4.916 0.074 RESID 96 (A): CA 50.500 50.500 49.900 0.600 RESID 96 (A): CB 23.900 23.900 22.652 1.248 RESID 96 (A): H 9.530 9.530 9.253 0.277 RESID 97 (L): N 122.200 122.200 123.224 -1.024 RESID 97 (L): HA 5.180 5.180 4.704 0.476 RESID 97 (L): CA 53.000 53.000 54.189 -1.189 RESID 97 (L): CB 45.800 45.800 42.801 2.999 RESID 97 (L): H 9.100 9.100 8.609 0.491 RESID 98 (F): N 125.800 125.800 129.738 -3.938 RESID 98 (F): HA 5.700 5.700 5.396 0.304 RESID 98 (F): CA 56.500 56.500 55.763 0.737 RESID 98 (F): CB 42.300 42.300 43.514 -1.214 RESID 98 (F): H 9.940 9.940 9.384 0.556 RESID 99 (T): N 121.600 121.600 124.676 -3.076 RESID 99 (T): CA 63.500 63.500 62.874 0.626 RESID 99 (T): CB 68.600 68.600 68.870 -0.270 RESID 99 (T): H 9.100 9.100 8.421 0.679 RESID 100 (I): N 127.400 127.400 129.307 -1.907 RESID 100 (I): CA 58.700 58.700 57.143 1.557 RESID 100 (I): CB 39.400 39.400 38.346 1.054 RESID 100 (I): H 9.880 9.880 9.170 0.710 RESID 101 (P): CA 62.200 62.200 62.173 0.027 RESID 101 (P): CB 32.500 32.500 31.641 0.859 RESID 102 (Y): N 118.100 118.100 123.085 -4.985 RESID 102 (Y): HA 4.470 4.470 4.047 0.423 RESID 102 (Y): CA 61.100 61.100 60.960 0.140 RESID 102 (Y): CB 37.000 37.000 37.315 -0.315 RESID 102 (Y): H 8.450 8.450 8.231 0.219 RESID 103 (Q): N 123.800 123.800 117.615 6.185 RESID 103 (Q): HA 4.050 4.050 3.943 0.107 RESID 103 (Q): CA 59.500 59.500 57.925 1.575 RESID 103 (Q): CB 27.300 27.300 28.146 -0.846 RESID 103 (Q): H 9.080 9.080 7.758 1.322 RESID 104 (L): N 116.800 116.800 115.805 0.995 RESID 104 (L): HA 4.520 4.520 4.351 0.169 RESID 104 (L): CA 53.100 53.100 54.189 -1.089 RESID 104 (L): CB 43.400 43.400 41.779 1.621 RESID 104 (L): H 7.790 7.790 7.477 0.313 RESID 105 (A): N 125.400 125.400 119.937 5.463 RESID 105 (A): HA 4.470 4.470 4.472 -0.002 RESID 105 (A): CA 51.000 51.000 51.541 -0.541 RESID 105 (A): CB 18.900 18.900 20.190 -1.290 RESID 105 (A): H 7.780 7.780 7.235 0.545 RESID 106 (Y): N 122.000 122.000 116.957 5.043 RESID 106 (Y): HA 4.610 4.610 4.441 0.169 RESID 106 (Y): CA 59.300 59.300 58.151 1.149 RESID 106 (Y): CB 37.400 37.400 37.812 -0.412 RESID 106 (Y): H 9.430 9.430 8.243 1.187 RESID 107 (G): N 105.500 105.500 109.038 -3.538 RESID 107 (G): CA 46.500 46.500 46.099 0.401 RESID 107 (G): H 8.490 8.490 8.186 0.304 RESID 108 (E): HA 3.510 3.510 4.140 -0.630 RESID 108 (E): CA 59.500 59.500 59.666 -0.166 RESID 108 (E): CB 29.600 29.600 29.663 -0.063 RESID 109 (R): N 115.900 115.900 119.265 -3.365 RESID 109 (R): HA 4.180 4.180 4.000 0.180 RESID 109 (R): CA 57.400 57.400 57.231 0.169 RESID 109 (R): CB 30.700 30.700 30.828 -0.128 RESID 109 (R): H 8.840 8.840 7.596 1.244 RESID 110 (G): N 130.700 130.700 105.715 24.985 RESID 110 (G): CA 44.800 44.800 45.316 -0.515 RESID 110 (G): H 7.140 7.140 7.764 -0.624 RESID 111 (Y): N 119.700 119.700 119.960 -0.260 RESID 111 (Y): CA 54.500 54.500 59.067 -4.567 RESID 111 (Y): CB 38.600 38.600 38.846 -0.246 RESID 111 (Y): H 8.570 8.570 8.731 -0.161 RESID 113 (P): CA 63.800 63.800 64.790 -0.990 RESID 113 (P): CB 34.300 34.300 31.660 2.640 RESID 114 (V): N 122.900 122.900 117.143 5.757 RESID 114 (V): HA 3.850 3.850 3.813 0.037 RESID 114 (V): CA 65.600 65.600 64.462 1.138 RESID 114 (V): CB 33.000 33.000 31.992 1.008 RESID 114 (V): H 7.870 7.870 7.911 -0.041 RESID 115 (I): N 118.100 118.100 119.500 -1.400 RESID 115 (I): CA 56.300 56.300 57.129 -0.829 RESID 115 (I): CB 37.700 37.700 37.970 -0.270 RESID 115 (I): H 7.550 7.550 7.635 -0.085 RESID 117 (P): HA 3.620 3.620 4.082 -0.462 RESID 117 (P): CA 63.400 63.400 63.076 0.324 RESID 117 (P): CB 32.800 32.800 32.542 0.258 RESID 118 (K): N 115.100 115.100 115.392 -0.292 RESID 118 (K): HA 2.580 2.580 3.538 -0.958 RESID 118 (K): CA 57.900 57.900 56.877 1.023 RESID 118 (K): CB 29.700 29.700 30.330 -0.630 RESID 118 (K): H 7.330 7.330 8.265 -0.935 RESID 119 (A): N 121.900 121.900 121.538 0.362 RESID 119 (A): HA 4.450 4.450 4.629 -0.179 RESID 119 (A): CA 52.700 52.700 50.972 1.728 RESID 119 (A): CB 20.100 20.100 21.560 -1.460 RESID 119 (A): H 7.900 7.900 8.047 -0.147 RESID 120 (T): N 121.800 121.800 119.067 2.733 RESID 120 (T): CA 63.100 63.100 62.874 0.226 RESID 120 (T): CB 69.800 69.800 69.329 0.471 RESID 120 (T): H 8.170 8.170 8.472 -0.302 RESID 121 (L): N 124.200 124.200 128.123 -3.923 RESID 121 (L): CA 53.100 53.100 52.740 0.359 RESID 121 (L): CB 46.300 46.300 46.023 0.278 RESID 121 (L): H 8.640 8.640 9.044 -0.404 RESID 122 (V): N 122.200 122.200 124.322 -2.122 RESID 122 (V): HA 5.290 5.290 4.512 0.778 RESID 122 (V): CA 60.700 60.700 61.560 -0.860 RESID 122 (V): CB 33.300 33.300 31.553 1.747 RESID 122 (V): H 8.860 8.860 8.645 0.215 RESID 123 (F): N 122.900 122.900 127.800 -4.900 RESID 123 (F): HA 5.400 5.400 5.149 0.251 RESID 123 (F): CA 55.400 55.400 56.378 -0.978 RESID 123 (F): CB 44.000 44.000 41.035 2.965 RESID 123 (F): H 9.620 9.620 9.516 0.104 RESID 124 (E): N 125.500 125.500 125.747 -0.247 RESID 124 (E): HA 5.900 5.900 4.830 1.070 RESID 124 (E): CA 55.600 55.600 56.612 -1.012 RESID 124 (E): CB 31.800 31.800 29.785 2.015 RESID 124 (E): H 9.180 9.180 8.833 0.347 RESID 125 (V): N 128.100 128.100 121.337 6.763 RESID 125 (V): CA 61.300 61.300 59.893 1.407 RESID 125 (V): CB 35.800 35.800 34.096 1.704 RESID 125 (V): H 9.600 9.600 9.066 0.534 RESID 126 (E): N 128.500 128.500 124.083 4.417 RESID 126 (E): HA 5.630 5.630 5.231 0.399 RESID 126 (E): CA 53.500 53.500 54.545 -1.045 RESID 126 (E): CB 34.000 34.000 34.352 -0.352 RESID 126 (E): H 9.420 9.420 8.684 0.736 RESID 127 (L): N 127.900 127.900 128.042 -0.142 RESID 127 (L): CA 55.100 55.100 53.741 1.359 RESID 127 (L): CB 41.400 41.400 42.872 -1.472 RESID 127 (L): H 8.720 8.720 8.887 -0.168 RESID 128 (L): N 128.700 128.700 129.156 -0.456 RESID 128 (L): HA 4.400 4.400 4.404 -0.004 RESID 128 (L): CA 55.900 55.900 55.068 0.832 RESID 128 (L): CB 43.700 43.700 42.307 1.393 RESID 128 (L): H 8.690 8.690 8.912 -0.222 RESID 129 (A): N 118.600 118.600 118.983 -0.383 RESID 129 (A): HA 4.460 4.460 4.655 -0.195 RESID 129 (A): CA 52.800 52.800 51.545 1.255 RESID 129 (A): CB 21.100 21.100 22.461 -1.361 RESID 129 (A): H 7.810 7.810 7.941 -0.131 N HA C CA CB H RESID 9 (M): -0.064 -0.717 ----- 0.806 -2.535 -0.324 RESID 10 (G): 0.989 ----- ----- 0.943 ----- -0.264 RESID 11 (T): -2.031 -0.025 ----- 0.181 0.503 -0.184 RESID 12 (L): -0.308 0.203 ----- -1.214 0.459 -0.216 RESID 13 (E): 2.138 -0.256 ----- 1.347 0.489 0.281 RESID 14 (A): -3.031 -0.102 ----- 0.909 -0.833 -0.054 RESID 15 (Q): -0.901 0.122 ----- -0.215 0.288 -0.052 RESID 16 (T): 2.431 ----- ----- -0.306 0.742 -0.065 RESID 17 (Q): 1.898 -0.071 ----- 0.273 -1.334 0.735 RESID 18 (G): -1.822 ----- ----- -1.005 ----- 0.281 RESID 19 (P): ----- -0.265 ----- 1.058 1.218 ----- RESID 20 (G): -0.223 ----- ----- 0.331 ----- 0.882 RESID 21 (S): -3.080 ----- ----- 6.889 5.570 -3.766 RESID 22 (M): -1.332 ----- ----- -1.157 -0.198 -0.115 RESID 23 (S): 0.100 -0.029 ----- 0.894 -0.761 0.835 RESID 24 (A): 1.018 0.215 ----- -0.628 0.564 -0.078 RESID 25 (Q): -4.860 0.194 ----- -1.009 1.310 -0.020 RESID 26 (L): -3.537 0.038 ----- 0.732 -0.687 0.098 RESID 27 (E): -2.067 ----- ----- 0.231 0.348 0.248 RESID 28 (K): 0.812 -0.686 ----- 0.191 3.184 0.328 RESID 29 (K): 2.281 0.447 ----- -0.027 1.418 0.108 RESID 30 (V): -0.084 -0.250 ----- 1.230 -0.615 0.278 RESID 31 (L): -0.912 -0.121 ----- -0.679 -1.448 0.060 RESID 32 (T): -0.582 ----- ----- -0.516 3.047 0.054 RESID 33 (P): ----- -0.146 ----- 0.556 0.017 ----- RESID 34 (G): -0.276 ----- ----- 0.781 ----- 0.692 RESID 35 (D): 0.001 -0.075 ----- -1.171 -1.814 0.086 RESID 36 (G): -0.052 ----- ----- 0.396 ----- 0.179 RESID 37 (V): -0.802 0.034 ----- 0.382 3.999 0.617 RESID 38 (T): 9.536 -0.162 ----- 1.495 -4.045 2.846 RESID 39 (K): 2.358 ----- ----- -0.155 0.653 0.056 RESID 40 (P): ----- ----- ----- -0.692 0.852 ----- RESID 41 (Q): 0.393 0.011 ----- -0.608 0.365 0.579 RESID 42 (A): 1.745 -0.622 ----- 1.557 -1.564 0.116 RESID 43 (G): 3.083 ----- ----- 0.157 ----- 0.332 RESID 44 (K): 2.280 0.131 ----- -0.371 -1.756 0.474 RESID 45 (K): -2.529 0.123 ----- 0.316 0.585 -0.054 RESID 46 (V): -6.244 0.147 ----- -0.245 -0.060 -0.193 RESID 47 (T): -5.531 0.182 ----- -0.546 0.851 -0.536 RESID 48 (V): -4.505 0.464 ----- -1.052 0.282 0.345 RESID 49 (H): 0.738 0.849 ----- -0.814 1.580 -0.025 RESID 50 (Y): -3.613 0.995 ----- 0.104 1.440 1.683 RESID 51 (D): 0.395 0.019 ----- 0.746 0.121 0.118 RESID 52 (G): 1.843 ----- ----- 0.323 ----- 0.383 RESID 53 (R): 0.134 0.598 ----- -0.146 0.901 0.931 RESID 54 (F): -5.053 -0.673 ----- 1.793 -0.779 -0.091 RESID 55 (P): ----- 0.003 ----- 0.601 0.173 ----- RESID 56 (D): -1.229 -0.087 ----- 0.026 -0.956 -0.274 RESID 57 (G): -0.556 ----- ----- 0.157 ----- 0.182 RESID 58 (K): 0.843 -0.359 ----- 1.879 -1.598 0.079 RESID 59 (Q): 5.614 0.409 ----- 1.225 -0.059 0.500 RESID 60 (F): -2.967 0.585 ----- -4.018 1.059 -0.505 RESID 61 (D): 0.406 ----- ----- 1.146 1.206 -1.291 RESID 62 (S): -4.797 ----- ----- -0.415 1.332 -0.579 RESID 63 (S): 0.091 -0.018 ----- -0.054 -1.998 -0.643 RESID 64 (R): 2.921 -0.240 ----- 0.568 -0.461 0.599 RESID 65 (S): -1.906 -0.097 ----- -0.128 -0.438 -0.466 RESID 66 (R): -0.324 0.081 ----- 0.977 0.787 -0.429 RESID 67 (G): -1.153 ----- ----- -0.039 ----- 0.014 RESID 68 (K): -3.850 0.300 ----- -1.094 1.456 -0.344 RESID 69 (P): ----- -0.817 ----- 0.331 -0.629 ----- RESID 70 (F): 1.854 0.129 ----- 0.189 0.521 -0.055 RESID 71 (Q): -0.920 0.320 ----- -1.101 0.829 -0.163 RESID 72 (F): -2.395 -0.121 ----- -0.698 0.388 -0.667 RESID 73 (T): 1.109 -0.444 ----- -0.492 -0.861 0.419 RESID 74 (L): 3.131 0.033 ----- 1.290 -0.148 -0.166 RESID 75 (G): 3.592 ----- ----- 1.703 ----- 1.424 RESID 76 (A): -3.883 -0.041 ----- -0.040 0.248 -0.395 RESID 77 (G): -0.026 ----- ----- 0.777 ----- -0.026 RESID 78 (E): -1.126 -0.164 ----- 0.036 0.637 0.982 RESID 79 (V): -7.167 -0.256 ----- -3.466 2.047 -0.686 RESID 80 (I): -3.729 -0.410 ----- 0.549 -1.096 -0.678 RESID 81 (K): 1.704 0.124 ----- 1.059 1.570 -0.049 RESID 82 (G): -5.475 ----- ----- 0.327 ----- 1.006 RESID 83 (W): -2.365 -0.528 ----- 2.340 0.046 0.087 RESID 84 (D): -0.317 -0.329 ----- -0.159 0.098 -1.498 RESID 85 (Q): -4.088 -0.115 ----- 0.105 0.146 0.140 RESID 86 (G): -2.155 ----- ----- 0.812 ----- 0.025 RESID 87 (V): 3.484 -0.213 ----- 1.924 -1.100 0.945 RESID 88 (A): -6.008 -0.128 ----- -0.435 -0.080 -1.219 RESID 89 (T): -5.975 0.104 ----- -0.384 1.601 -0.677 RESID 90 (M): 4.327 ----- ----- 1.404 1.151 0.297 RESID 91 (T): -3.091 0.580 ----- -0.033 -0.254 -0.722 RESID 92 (L): -1.252 -0.289 ----- 2.195 1.541 -0.145 RESID 93 (G): 1.282 ----- ----- -0.703 ----- -0.505 RESID 94 (E): 3.612 -0.699 ----- 1.870 0.091 0.949 RESID 95 (K): -4.450 0.204 ----- -0.237 0.068 0.279 RESID 96 (A): -0.514 0.074 ----- 0.600 1.248 0.277 RESID 97 (L): -1.024 0.476 ----- -1.189 2.999 0.491 RESID 98 (F): -3.938 0.304 ----- 0.737 -1.214 0.556 RESID 99 (T): -3.076 ----- ----- 0.626 -0.270 0.679 RESID 100 (I): -1.907 ----- ----- 1.557 1.054 0.710 RESID 101 (P): ----- ----- ----- 0.027 0.859 ----- RESID 102 (Y): -4.985 0.423 ----- 0.140 -0.315 0.219 RESID 103 (Q): 6.185 0.107 ----- 1.575 -0.846 1.322 RESID 104 (L): 0.995 0.169 ----- -1.089 1.621 0.313 RESID 105 (A): 5.463 -0.002 ----- -0.541 -1.290 0.545 RESID 106 (Y): 5.043 0.169 ----- 1.149 -0.412 1.187 RESID 107 (G): -3.538 ----- ----- 0.401 ----- 0.304 RESID 108 (E): ----- -0.630 ----- -0.166 -0.063 ----- RESID 109 (R): -3.365 0.180 ----- 0.169 -0.128 1.244 RESID 110 (G): 24.985 ----- ----- -0.515 ----- -0.624 RESID 111 (Y): -0.260 ----- ----- -4.567 -0.246 -0.161 RESID 113 (P): ----- ----- ----- -0.990 2.640 ----- RESID 114 (V): 5.757 0.037 ----- 1.138 1.008 -0.041 RESID 115 (I): -1.400 ----- ----- -0.829 -0.270 -0.085 RESID 117 (P): ----- -0.462 ----- 0.324 0.258 ----- RESID 118 (K): -0.292 -0.958 ----- 1.023 -0.630 -0.935 RESID 119 (A): 0.362 -0.179 ----- 1.728 -1.460 -0.147 RESID 120 (T): 2.733 ----- ----- 0.226 0.471 -0.302 RESID 121 (L): -3.923 ----- ----- 0.359 0.278 -0.404 RESID 122 (V): -2.122 0.778 ----- -0.860 1.747 0.215 RESID 123 (F): -4.900 0.251 ----- -0.978 2.965 0.104 RESID 124 (E): -0.247 1.070 ----- -1.012 2.015 0.347 RESID 125 (V): 6.763 ----- ----- 1.407 1.704 0.534 RESID 126 (E): 4.417 0.399 ----- -1.045 -0.352 0.736 RESID 127 (L): -0.142 ----- ----- 1.359 -1.472 -0.168 RESID 128 (L): -0.456 -0.004 ----- 0.832 1.393 -0.222 RESID 129 (A): -0.383 -0.195 ----- 1.255 -1.361 -0.131 DATA CS_STAT_INFO N RMS: 3.948 ppm Count: 110 Average Difference: 0.275 +/- 3.956 ppm DATA CS_STAT_INFO HA RMS: 0.427 ppm Count: 113 Average Difference: -0.043 +/- 0.427 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.280 ppm Count: 120 Average Difference: -0.191 +/- 1.271 ppm DATA CS_STAT_INFO CB RMS: 1.418 ppm Count: 104 Average Difference: -0.314 +/- 1.389 ppm DATA CS_STAT_INFO HN RMS: 0.720 ppm Count: 110 Average Difference: -0.090 +/- 0.718 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 8 (H): CA 54.700 54.700 55.993 -1.293 RESID 8 (H): CB 31.200 31.200 28.639 2.561 RESID 9 (M): N 120.000 120.000 122.343 -2.343 RESID 9 (M): HA 4.280 4.280 4.505 -0.225 RESID 9 (M): CA 55.500 55.500 54.728 0.772 RESID 9 (M): CB 32.500 32.500 33.185 -0.685 RESID 9 (M): H 8.110 8.110 7.691 0.419 RESID 10 (G): N 109.800 109.800 109.249 0.551 RESID 10 (G): CA 45.300 45.300 44.024 1.276 RESID 10 (G): H 8.440 8.440 7.397 1.043 RESID 11 (T): N 113.600 113.600 113.680 -0.080 RESID 11 (T): HA 4.330 4.330 4.329 0.001 RESID 11 (T): CA 62.000 62.000 61.750 0.250 RESID 11 (T): CB 69.900 69.900 69.429 0.471 RESID 11 (T): H 8.070 8.070 7.987 0.083 RESID 12 (L): N 124.200 124.200 116.679 7.521 RESID 12 (L): HA 4.320 4.320 4.883 -0.563 RESID 12 (L): CA 55.500 55.500 54.858 0.641 RESID 12 (L): CB 42.100 42.100 42.804 -0.704 RESID 12 (L): H 8.380 8.380 8.474 -0.094 RESID 13 (E): N 121.600 121.600 121.621 -0.021 RESID 13 (E): HA 4.200 4.200 4.474 -0.274 RESID 13 (E): CA 56.900 56.900 55.555 1.345 RESID 13 (E): CB 30.000 30.000 30.810 -0.810 RESID 13 (E): H 8.430 8.430 7.842 0.588 RESID 14 (A): N 124.400 124.400 121.496 2.904 RESID 14 (A): HA 4.270 4.270 4.037 0.233 RESID 14 (A): CA 52.700 52.700 52.796 -0.096 RESID 14 (A): CB 19.100 19.100 18.070 1.030 RESID 14 (A): H 8.290 8.290 8.552 -0.262 RESID 15 (Q): N 119.100 119.100 117.669 1.431 RESID 15 (Q): HA 4.390 4.390 4.103 0.287 RESID 15 (Q): CA 56.000 56.000 56.832 -0.832 RESID 15 (Q): CB 29.400 29.400 28.609 0.791 RESID 15 (Q): H 8.370 8.370 8.540 -0.170 RESID 16 (T): N 114.900 114.900 116.721 -1.821 RESID 16 (T): CA 62.100 62.100 63.185 -1.085 RESID 16 (T): CB 69.800 69.800 68.028 1.772 RESID 16 (T): H 8.200 8.200 7.962 0.238 RESID 17 (Q): N 122.200 122.200 122.936 -0.736 RESID 17 (Q): HA 4.430 4.430 4.191 0.239 RESID 17 (Q): CA 55.600 55.600 56.100 -0.500 RESID 17 (Q): CB 29.700 29.700 28.979 0.721 RESID 17 (Q): H 8.420 8.420 8.344 0.076 RESID 18 (G): N 110.100 110.100 108.807 1.293 RESID 18 (G): CA 44.600 44.600 44.434 0.167 RESID 18 (G): H 8.360 8.360 7.824 0.536 RESID 19 (P): HA 4.440 4.440 4.541 -0.101 RESID 19 (P): CA 63.600 63.600 62.730 0.869 RESID 19 (P): CB 32.000 32.000 32.342 -0.342 RESID 20 (G): N 109.400 109.400 110.246 -0.846 RESID 20 (G): CA 45.300 45.300 45.075 0.225 RESID 20 (G): H 8.630 8.630 8.453 0.177 RESID 21 (S): N 115.400 115.400 114.201 1.199 RESID 21 (S): CA 63.800 63.800 57.539 6.261 RESID 21 (S): CB 69.800 69.800 65.095 4.705 RESID 21 (S): H 4.180 4.180 7.492 -3.312 RESID 22 (M): N 121.900 121.900 119.487 2.413 RESID 22 (M): CA 55.500 55.500 55.494 0.006 RESID 22 (M): CB 32.800 32.800 31.733 1.067 RESID 22 (M): H 8.440 8.440 8.453 -0.013 RESID 23 (S): N 116.600 116.600 116.244 0.356 RESID 23 (S): HA 4.400 4.400 4.405 -0.005 RESID 23 (S): CA 58.300 58.300 58.945 -0.645 RESID 23 (S): CB 63.700 63.700 62.131 1.569 RESID 23 (S): H 8.290 8.290 8.478 -0.188 RESID 24 (A): N 125.700 125.700 122.861 2.839 RESID 24 (A): HA 4.290 4.290 4.659 -0.369 RESID 24 (A): CA 52.100 52.100 52.039 0.061 RESID 24 (A): CB 19.300 19.300 20.320 -1.020 RESID 24 (A): H 8.200 8.200 7.674 0.526 RESID 25 (Q): N 118.300 118.300 121.854 -3.554 RESID 25 (Q): HA 4.510 4.510 4.601 -0.091 RESID 25 (Q): CA 54.200 54.200 55.131 -0.931 RESID 25 (Q): CB 31.300 31.300 31.642 -0.342 RESID 25 (Q): H 8.280 8.280 8.458 -0.178 RESID 26 (L): N 122.100 122.100 124.437 -2.337 RESID 26 (L): HA 4.460 4.460 4.682 -0.222 RESID 26 (L): CA 55.300 55.300 54.418 0.882 RESID 26 (L): CB 43.500 43.500 43.478 0.022 RESID 26 (L): H 8.480 8.480 8.409 0.071 RESID 27 (E): N 125.300 125.300 124.827 0.473 RESID 27 (E): CA 55.300 55.300 54.793 0.507 RESID 27 (E): CB 32.400 32.400 33.058 -0.658 RESID 27 (E): H 8.240 8.240 7.465 0.775 RESID 28 (K): N 125.000 125.000 121.584 3.416 RESID 28 (K): HA 4.610 4.610 5.056 -0.446 RESID 28 (K): CA 54.500 54.500 55.014 -0.514 RESID 28 (K): CB 35.700 35.700 33.218 2.482 RESID 28 (K): H 8.810 8.810 8.479 0.331 RESID 29 (K): N 128.100 128.100 126.332 1.768 RESID 29 (K): HA 5.030 5.030 4.546 0.484 RESID 29 (K): CA 55.000 55.000 55.030 -0.030 RESID 29 (K): CB 36.200 36.200 34.158 2.042 RESID 29 (K): H 8.850 8.850 8.832 0.018 RESID 30 (V): N 127.200 127.200 128.188 -0.988 RESID 30 (V): HA 3.660 3.660 3.982 -0.322 RESID 30 (V): CA 64.800 64.800 63.254 1.546 RESID 30 (V): CB 31.600 31.600 31.800 -0.200 RESID 30 (V): H 9.170 9.170 8.937 0.233 RESID 31 (L): N 129.800 129.800 130.630 -0.830 RESID 31 (L): HA 4.440 4.440 4.427 0.013 RESID 31 (L): CA 56.000 56.000 56.334 -0.334 RESID 31 (L): CB 41.800 41.800 43.318 -1.518 RESID 31 (L): H 9.020 9.020 8.863 0.157 RESID 32 (T): N 115.700 115.700 115.153 0.547 RESID 32 (T): CA 59.300 59.300 59.679 -0.379 RESID 32 (T): CB 72.500 72.500 70.757 1.743 RESID 32 (T): H 8.220 8.220 8.001 0.219 RESID 33 (P): HA 4.290 4.290 4.625 -0.335 RESID 33 (P): CA 63.000 63.000 62.245 0.755 RESID 33 (P): CB 32.400 32.400 32.060 0.340 RESID 34 (G): N 109.400 109.400 111.724 -2.324 RESID 34 (G): CA 44.200 44.200 43.754 0.446 RESID 34 (G): H 9.010 9.010 8.327 0.683 RESID 35 (D): N 119.400 119.400 119.915 -0.515 RESID 35 (D): HA 4.330 4.330 4.354 -0.024 RESID 35 (D): CA 54.700 54.700 56.649 -1.949 RESID 35 (D): CB 39.400 39.400 41.243 -1.843 RESID 35 (D): H 8.370 8.370 8.216 0.154 RESID 36 (G): N 107.900 107.900 107.346 0.554 RESID 36 (G): CA 46.000 46.000 46.615 -0.615 RESID 36 (G): H 8.750 8.750 7.988 0.762 RESID 37 (V): N 116.200 116.200 116.726 -0.526 RESID 37 (V): HA 4.500 4.500 4.070 0.430 RESID 37 (V): CA 62.500 62.500 63.444 -0.944 RESID 37 (V): CB 35.900 35.900 31.683 4.217 RESID 37 (V): H 8.590 8.590 7.803 0.787 RESID 38 (T): N 126.400 126.400 113.447 12.953 RESID 38 (T): HA 4.210 4.210 4.189 0.021 RESID 38 (T): CA 63.300 63.300 62.025 1.276 RESID 38 (T): CB 65.800 65.800 67.631 -1.831 RESID 38 (T): H 10.650 10.650 7.816 2.834 RESID 39 (K): N 127.000 127.000 126.961 0.039 RESID 39 (K): CA 53.400 53.400 54.272 -0.872 RESID 39 (K): CB 33.200 33.200 32.502 0.698 RESID 39 (K): H 8.390 8.390 7.858 0.532 RESID 40 (P): CA 62.200 62.200 62.636 -0.436 RESID 40 (P): CB 33.300 33.300 32.758 0.542 RESID 41 (Q): N 120.900 120.900 114.768 6.132 RESID 41 (Q): HA 4.460 4.460 4.462 -0.002 RESID 41 (Q): CA 53.700 53.700 54.778 -1.078 RESID 41 (Q): CB 31.500 31.500 30.057 1.443 RESID 41 (Q): H 8.750 8.750 8.022 0.728 RESID 42 (A): N 125.700 125.700 122.331 3.369 RESID 42 (A): HA 3.780 3.780 4.363 -0.583 RESID 42 (A): CA 53.400 53.400 51.895 1.504 RESID 42 (A): CB 17.800 17.800 19.008 -1.208 RESID 42 (A): H 8.550 8.550 8.400 0.150 RESID 43 (G): N 109.700 109.700 108.401 1.299 RESID 43 (G): CA 45.200 45.200 45.073 0.127 RESID 43 (G): H 8.970 8.970 8.724 0.246 RESID 44 (K): N 120.300 120.300 121.194 -0.894 RESID 44 (K): HA 4.670 4.670 4.509 0.161 RESID 44 (K): CA 53.800 53.800 53.952 -0.152 RESID 44 (K): CB 34.100 34.100 34.454 -0.354 RESID 44 (K): H 7.920 7.920 7.395 0.525 RESID 45 (K): N 120.800 120.800 125.677 -4.877 RESID 45 (K): HA 4.520 4.520 4.203 0.317 RESID 45 (K): CA 56.300 56.300 55.794 0.506 RESID 45 (K): CB 32.900 32.900 31.531 1.369 RESID 45 (K): H 8.340 8.340 8.723 -0.383 RESID 46 (V): N 117.600 117.600 123.295 -5.695 RESID 46 (V): HA 4.560 4.560 4.583 -0.023 RESID 46 (V): CA 58.900 58.900 59.725 -0.825 RESID 46 (V): CB 33.900 33.900 33.835 0.065 RESID 46 (V): H 8.560 8.560 8.381 0.179 RESID 47 (T): N 115.600 115.600 123.238 -7.638 RESID 47 (T): HA 5.100 5.100 5.164 -0.064 RESID 47 (T): CA 61.600 61.600 62.141 -0.541 RESID 47 (T): CB 69.800 69.800 69.178 0.622 RESID 47 (T): H 8.130 8.130 8.429 -0.299 RESID 48 (V): N 118.100 118.100 121.584 -3.484 RESID 48 (V): HA 5.790 5.790 5.385 0.405 RESID 48 (V): CA 58.000 58.000 58.806 -0.806 RESID 48 (V): CB 35.500 35.500 35.421 0.079 RESID 48 (V): H 9.740 9.740 9.127 0.613 RESID 49 (H): N 119.000 119.000 117.656 1.344 RESID 49 (H): HA 5.810 5.810 5.079 0.731 RESID 49 (H): CA 54.600 54.600 54.673 -0.073 RESID 49 (H): CB 35.600 35.600 34.549 1.051 RESID 49 (H): H 8.630 8.630 8.485 0.145 RESID 50 (Y): N 116.800 116.800 120.315 -3.515 RESID 50 (Y): HA 6.230 6.230 5.402 0.828 RESID 50 (Y): CA 56.000 56.000 56.799 -0.799 RESID 50 (Y): CB 43.500 43.500 41.671 1.829 RESID 50 (Y): H 9.870 9.870 8.908 0.962 RESID 51 (D): N 120.400 120.400 121.416 -1.016 RESID 51 (D): HA 4.950 4.950 4.924 0.026 RESID 51 (D): CA 54.400 54.400 53.686 0.714 RESID 51 (D): CB 44.900 44.900 45.238 -0.338 RESID 51 (D): H 8.840 8.840 8.579 0.261 RESID 52 (G): N 112.500 112.500 110.183 2.317 RESID 52 (G): CA 45.300 45.300 44.757 0.543 RESID 52 (G): H 9.130 9.130 8.809 0.321 RESID 53 (R): N 125.200 125.200 124.919 0.281 RESID 53 (R): HA 5.030 5.030 4.502 0.528 RESID 53 (R): CA 53.900 53.900 54.170 -0.270 RESID 53 (R): CB 34.800 34.800 34.540 0.260 RESID 53 (R): H 9.370 9.370 8.667 0.703 RESID 54 (F): N 119.400 119.400 121.642 -2.242 RESID 54 (F): HA 4.240 4.240 4.939 -0.699 RESID 54 (F): CA 57.300 57.300 55.707 1.593 RESID 54 (F): CB 37.700 37.700 38.898 -1.198 RESID 54 (F): H 8.770 8.770 8.729 0.041 RESID 55 (P): HA 4.280 4.280 4.342 -0.062 RESID 55 (P): CA 65.700 65.700 64.809 0.891 RESID 55 (P): CB 31.800 31.800 31.516 0.284 RESID 56 (D): N 113.600 113.600 118.153 -4.553 RESID 56 (D): HA 4.470 4.470 4.552 -0.082 RESID 56 (D): CA 53.900 53.900 54.120 -0.220 RESID 56 (D): CB 39.800 39.800 41.559 -1.759 RESID 56 (D): H 7.780 7.780 8.098 -0.318 RESID 57 (G): N 108.700 108.700 106.563 2.137 RESID 57 (G): CA 44.900 44.900 44.700 0.200 RESID 57 (G): H 8.440 8.440 8.109 0.331 RESID 58 (K): N 122.800 122.800 122.380 0.420 RESID 58 (K): HA 4.250 4.250 4.566 -0.316 RESID 58 (K): CA 57.500 57.500 56.057 1.443 RESID 58 (K): CB 32.600 32.600 33.797 -1.196 RESID 58 (K): H 8.230 8.230 7.980 0.250 RESID 59 (Q): N 125.800 125.800 120.293 5.507 RESID 59 (Q): HA 4.450 4.450 5.010 -0.560 RESID 59 (Q): CA 56.300 56.300 54.800 1.500 RESID 59 (Q): CB 30.900 30.900 31.046 -0.146 RESID 59 (Q): H 8.810 8.810 8.315 0.495 RESID 60 (F): N 121.200 121.200 121.033 0.167 RESID 60 (F): HA 5.100 5.100 4.619 0.481 RESID 60 (F): CA 56.500 56.500 59.487 -2.987 RESID 60 (F): CB 40.900 40.900 40.233 0.667 RESID 60 (F): H 8.340 8.340 8.615 -0.275 RESID 61 (D): N 119.100 119.100 117.035 2.065 RESID 61 (D): CA 54.700 54.700 52.895 1.805 RESID 61 (D): CB 44.200 44.200 43.477 0.723 RESID 61 (D): H 7.030 7.030 8.093 -1.063 RESID 62 (S): N 117.400 117.400 115.990 1.410 RESID 62 (S): CA 57.000 57.000 57.621 -0.621 RESID 62 (S): CB 64.800 64.800 62.810 1.990 RESID 62 (S): H 8.100 8.100 8.491 -0.391 RESID 63 (S): N 123.600 123.600 123.802 -0.202 RESID 63 (S): HA 4.200 4.200 4.356 -0.156 RESID 63 (S): CA 61.300 61.300 61.026 0.273 RESID 63 (S): CB 61.300 61.300 63.246 -1.946 RESID 63 (S): H 8.070 8.070 8.523 -0.453 RESID 64 (R): N 124.000 124.000 121.109 2.891 RESID 64 (R): HA 3.620 3.620 3.333 0.287 RESID 64 (R): CA 59.300 59.300 58.125 1.175 RESID 64 (R): CB 28.800 28.800 28.748 0.052 RESID 64 (R): H 8.810 8.810 8.421 0.389 RESID 65 (S): N 114.600 114.600 113.745 0.855 RESID 65 (S): HA 4.190 4.190 4.342 -0.152 RESID 65 (S): CA 60.700 60.700 58.613 2.087 RESID 65 (S): CB 62.700 62.700 62.909 -0.209 RESID 65 (S): H 7.800 7.800 7.862 -0.062 RESID 66 (R): N 118.000 118.000 119.618 -1.618 RESID 66 (R): HA 4.420 4.420 4.265 0.155 RESID 66 (R): CA 57.100 57.100 54.966 2.134 RESID 66 (R): CB 31.500 31.500 29.294 2.206 RESID 66 (R): H 7.110 7.110 7.506 -0.396 RESID 67 (G): N 106.700 106.700 106.945 -0.245 RESID 67 (G): CA 45.800 45.800 45.759 0.041 RESID 67 (G): H 7.800 7.800 7.721 0.079 RESID 68 (K): N 117.600 117.600 121.117 -3.517 RESID 68 (K): HA 5.010 5.010 5.004 0.006 RESID 68 (K): CA 53.100 53.100 52.890 0.210 RESID 68 (K): CB 34.900 34.900 34.083 0.818 RESID 68 (K): H 7.440 7.440 8.166 -0.726 RESID 69 (P): HA 4.060 4.060 4.688 -0.628 RESID 69 (P): CA 62.700 62.700 62.070 0.630 RESID 69 (P): CB 32.300 32.300 32.707 -0.407 RESID 70 (F): N 123.200 123.200 120.755 2.445 RESID 70 (F): HA 5.040 5.040 4.940 0.100 RESID 70 (F): CA 57.100 57.100 56.440 0.660 RESID 70 (F): CB 42.900 42.900 43.101 -0.201 RESID 70 (F): H 9.180 9.180 8.650 0.530 RESID 71 (Q): N 126.000 126.000 123.072 2.928 RESID 71 (Q): HA 5.750 5.750 5.359 0.391 RESID 71 (Q): CA 53.300 53.300 53.928 -0.628 RESID 71 (Q): CB 32.900 32.900 31.955 0.945 RESID 71 (Q): H 8.020 8.020 7.339 0.681 RESID 72 (F): N 116.800 116.800 119.010 -2.210 RESID 72 (F): HA 4.700 4.700 4.843 -0.143 RESID 72 (F): CA 55.500 55.500 56.195 -0.695 RESID 72 (F): CB 40.900 40.900 41.809 -0.909 RESID 72 (F): H 8.110 8.110 8.768 -0.658 RESID 73 (T): N 118.800 118.800 119.340 -0.540 RESID 73 (T): HA 3.960 3.960 4.333 -0.373 RESID 73 (T): CA 62.600 62.600 63.370 -0.770 RESID 73 (T): CB 67.500 67.500 68.186 -0.686 RESID 73 (T): H 9.080 9.080 8.715 0.365 RESID 74 (L): N 132.500 132.500 129.558 2.942 RESID 74 (L): HA 4.140 4.140 4.023 0.117 RESID 74 (L): CA 56.800 56.800 55.974 0.826 RESID 74 (L): CB 41.800 41.800 42.453 -0.653 RESID 74 (L): H 8.220 8.220 8.483 -0.263 RESID 75 (G): N 118.100 118.100 114.813 3.287 RESID 75 (G): CA 46.200 46.200 44.904 1.296 RESID 75 (G): H 9.850 9.850 8.859 0.991 RESID 76 (A): N 120.600 120.600 123.861 -3.261 RESID 76 (A): HA 4.500 4.500 4.630 -0.130 RESID 76 (A): CA 51.900 51.900 50.912 0.988 RESID 76 (A): CB 20.200 20.200 20.512 -0.312 RESID 76 (A): H 7.550 7.550 7.676 -0.126 RESID 77 (G): N 110.500 110.500 108.136 2.364 RESID 77 (G): CA 46.400 46.400 45.581 0.819 RESID 77 (G): H 8.790 8.790 8.742 0.048 RESID 78 (E): N 119.400 119.400 120.437 -1.037 RESID 78 (E): HA 4.150 4.150 4.341 -0.191 RESID 78 (E): CA 57.200 57.200 56.725 0.475 RESID 78 (E): CB 30.900 30.900 30.249 0.651 RESID 78 (E): H 9.240 9.240 8.256 0.984 RESID 79 (V): N 108.600 108.600 115.035 -6.435 RESID 79 (V): HA 4.220 4.220 4.459 -0.239 RESID 79 (V): CA 57.300 57.300 60.157 -2.857 RESID 79 (V): CB 35.400 35.400 34.293 1.107 RESID 79 (V): H 6.760 6.760 7.419 -0.659 RESID 80 (I): N 111.800 111.800 115.814 -4.014 RESID 80 (I): HA 3.800 3.800 4.181 -0.381 RESID 80 (I): CA 61.800 61.800 60.894 0.906 RESID 80 (I): CB 38.000 38.000 38.684 -0.684 RESID 80 (I): H 7.300 7.300 7.860 -0.560 RESID 81 (K): N 124.700 124.700 124.109 0.591 RESID 81 (K): HA 4.160 4.160 4.008 0.152 RESID 81 (K): CA 59.700 59.700 59.018 0.682 RESID 81 (K): CB 32.800 32.800 31.847 0.953 RESID 81 (K): H 8.880 8.880 8.678 0.202 RESID 82 (G): N 101.700 101.700 107.188 -5.488 RESID 82 (G): CA 47.300 47.300 47.272 0.028 RESID 82 (G): H 9.580 9.580 8.241 1.339 RESID 83 (W): N 119.300 119.300 122.055 -2.755 RESID 83 (W): HA 4.010 4.010 4.483 -0.473 RESID 83 (W): CA 59.300 59.300 57.127 2.173 RESID 83 (W): CB 29.100 29.100 28.809 0.291 RESID 83 (W): H 7.450 7.450 7.259 0.191 RESID 84 (D): N 120.900 120.900 120.392 0.508 RESID 84 (D): HA 4.000 4.000 4.388 -0.388 RESID 84 (D): CA 58.200 58.200 58.187 0.013 RESID 84 (D): CB 41.000 41.000 40.923 0.077 RESID 84 (D): H 7.120 7.120 8.446 -1.326 RESID 85 (Q): N 114.500 114.500 119.239 -4.739 RESID 85 (Q): HA 4.000 4.000 4.016 -0.016 RESID 85 (Q): CA 58.200 58.200 58.582 -0.382 RESID 85 (Q): CB 28.900 28.900 28.819 0.081 RESID 85 (Q): H 8.360 8.360 8.304 0.056 RESID 86 (G): N 106.300 106.300 107.409 -1.109 RESID 86 (G): CA 47.700 47.700 46.734 0.966 RESID 86 (G): H 7.960 7.960 7.917 0.043 RESID 87 (V): N 125.300 125.300 120.288 5.012 RESID 87 (V): HA 3.630 3.630 3.876 -0.246 RESID 87 (V): CA 66.400 66.400 64.423 1.977 RESID 87 (V): CB 30.300 30.300 32.312 -2.012 RESID 87 (V): H 9.090 9.090 7.945 1.145 RESID 88 (A): N 116.500 116.500 121.641 -5.141 RESID 88 (A): HA 3.990 3.990 4.143 -0.153 RESID 88 (A): CA 54.300 54.300 54.498 -0.199 RESID 88 (A): CB 18.600 18.600 18.544 0.056 RESID 88 (A): H 6.750 6.750 7.768 -1.018 RESID 89 (T): N 105.500 105.500 113.148 -7.648 RESID 89 (T): HA 4.520 4.520 4.407 0.113 RESID 89 (T): CA 62.300 62.300 61.871 0.429 RESID 89 (T): CB 71.100 71.100 68.611 2.489 RESID 89 (T): H 7.400 7.400 7.970 -0.570 RESID 90 (M): N 122.400 122.400 117.009 5.391 RESID 90 (M): CA 56.200 56.200 53.995 2.205 RESID 90 (M): CB 36.800 36.800 35.942 0.858 RESID 90 (M): H 7.550 7.550 7.385 0.165 RESID 91 (T): N 105.200 105.200 110.042 -4.842 RESID 91 (T): HA 5.120 5.120 4.786 0.334 RESID 91 (T): CA 59.800 59.800 59.475 0.325 RESID 91 (T): CB 71.900 71.900 72.318 -0.418 RESID 91 (T): H 7.350 7.350 7.968 -0.618 RESID 92 (L): N 121.200 121.200 121.195 0.005 RESID 92 (L): HA 3.600 3.600 3.948 -0.348 RESID 92 (L): CA 58.100 58.100 55.841 2.259 RESID 92 (L): CB 43.400 43.400 42.532 0.868 RESID 92 (L): H 8.180 8.180 8.022 0.158 RESID 93 (G): N 115.800 115.800 112.618 3.182 RESID 93 (G): CA 44.700 44.700 44.981 -0.281 RESID 93 (G): H 8.490 8.490 8.801 -0.311 RESID 94 (E): N 123.700 123.700 121.052 2.648 RESID 94 (E): HA 4.290 4.290 4.792 -0.502 RESID 94 (E): CA 56.100 56.100 55.036 1.064 RESID 94 (E): CB 33.500 33.500 32.237 1.262 RESID 94 (E): H 8.650 8.650 7.624 1.026 RESID 95 (K): N 124.200 124.200 127.749 -3.549 RESID 95 (K): HA 5.560 5.560 5.141 0.419 RESID 95 (K): CA 54.600 54.600 55.017 -0.417 RESID 95 (K): CB 35.300 35.300 35.198 0.102 RESID 95 (K): H 8.950 8.950 8.765 0.185 RESID 96 (A): N 129.100 129.100 129.570 -0.470 RESID 96 (A): HA 4.990 4.990 5.243 -0.253 RESID 96 (A): CA 50.500 50.500 49.831 0.669 RESID 96 (A): CB 23.900 23.900 22.854 1.046 RESID 96 (A): H 9.530 9.530 9.314 0.216 RESID 97 (L): N 122.200 122.200 123.795 -1.595 RESID 97 (L): HA 5.180 5.180 4.710 0.470 RESID 97 (L): CA 53.000 53.000 54.151 -1.151 RESID 97 (L): CB 45.800 45.800 42.918 2.882 RESID 97 (L): H 9.100 9.100 8.819 0.281 RESID 98 (F): N 125.800 125.800 129.865 -4.065 RESID 98 (F): HA 5.700 5.700 5.768 -0.068 RESID 98 (F): CA 56.500 56.500 55.525 0.975 RESID 98 (F): CB 42.300 42.300 43.317 -1.017 RESID 98 (F): H 9.940 9.940 9.343 0.597 RESID 99 (T): N 121.600 121.600 124.382 -2.782 RESID 99 (T): CA 63.500 63.500 62.962 0.537 RESID 99 (T): CB 68.600 68.600 68.473 0.127 RESID 99 (T): H 9.100 9.100 8.453 0.647 RESID 100 (I): N 127.400 127.400 128.888 -1.488 RESID 100 (I): CA 58.700 58.700 56.863 1.837 RESID 100 (I): CB 39.400 39.400 38.191 1.209 RESID 100 (I): H 9.880 9.880 9.239 0.641 RESID 101 (P): CA 62.200 62.200 62.310 -0.111 RESID 101 (P): CB 32.500 32.500 32.118 0.382 RESID 102 (Y): N 118.100 118.100 120.603 -2.503 RESID 102 (Y): HA 4.470 4.470 4.062 0.408 RESID 102 (Y): CA 61.100 61.100 60.548 0.551 RESID 102 (Y): CB 37.000 37.000 37.138 -0.138 RESID 102 (Y): H 8.450 8.450 8.622 -0.172 RESID 103 (Q): N 123.800 123.800 117.222 6.578 RESID 103 (Q): HA 4.050 4.050 3.742 0.308 RESID 103 (Q): CA 59.500 59.500 57.741 1.759 RESID 103 (Q): CB 27.300 27.300 28.042 -0.742 RESID 103 (Q): H 9.080 9.080 7.883 1.197 RESID 104 (L): N 116.800 116.800 118.103 -1.303 RESID 104 (L): HA 4.520 4.520 4.554 -0.034 RESID 104 (L): CA 53.100 53.100 53.794 -0.694 RESID 104 (L): CB 43.400 43.400 41.646 1.754 RESID 104 (L): H 7.790 7.790 7.606 0.184 RESID 105 (A): N 125.400 125.400 120.926 4.474 RESID 105 (A): HA 4.470 4.470 4.434 0.036 RESID 105 (A): CA 51.000 51.000 51.653 -0.653 RESID 105 (A): CB 18.900 18.900 20.502 -1.602 RESID 105 (A): H 7.780 7.780 7.330 0.450 RESID 106 (Y): N 122.000 122.000 117.603 4.397 RESID 106 (Y): HA 4.610 4.610 4.542 0.068 RESID 106 (Y): CA 59.300 59.300 58.397 0.903 RESID 106 (Y): CB 37.400 37.400 38.204 -0.804 RESID 106 (Y): H 9.430 9.430 8.577 0.853 RESID 107 (G): N 105.500 105.500 108.164 -2.664 RESID 107 (G): CA 46.500 46.500 46.177 0.323 RESID 107 (G): H 8.490 8.490 8.164 0.326 RESID 108 (E): HA 3.510 3.510 4.335 -0.825 RESID 108 (E): CA 59.500 59.500 59.782 -0.282 RESID 108 (E): CB 29.600 29.600 29.664 -0.064 RESID 109 (R): N 115.900 115.900 116.859 -0.959 RESID 109 (R): HA 4.180 4.180 4.249 -0.069 RESID 109 (R): CA 57.400 57.400 55.845 1.555 RESID 109 (R): CB 30.700 30.700 30.781 -0.081 RESID 109 (R): H 8.840 8.840 7.925 0.915 RESID 110 (G): N 130.700 130.700 107.307 23.393 RESID 110 (G): CA 44.800 44.800 46.733 -1.933 RESID 110 (G): H 7.140 7.140 8.345 -1.205 RESID 111 (Y): N 119.700 119.700 118.284 1.416 RESID 111 (Y): CA 54.500 54.500 60.224 -5.723 RESID 111 (Y): CB 38.600 38.600 36.434 2.166 RESID 111 (Y): H 8.570 8.570 7.852 0.718 RESID 113 (P): CA 63.800 63.800 64.448 -0.649 RESID 113 (P): CB 34.300 34.300 31.831 2.469 RESID 114 (V): N 122.900 122.900 117.022 5.878 RESID 114 (V): HA 3.850 3.850 3.930 -0.080 RESID 114 (V): CA 65.600 65.600 63.652 1.948 RESID 114 (V): CB 33.000 33.000 31.752 1.248 RESID 114 (V): H 7.870 7.870 7.766 0.104 RESID 115 (I): N 118.100 118.100 121.258 -3.158 RESID 115 (I): CA 56.300 56.300 57.278 -0.978 RESID 115 (I): CB 37.700 37.700 37.845 -0.145 RESID 115 (I): H 7.550 7.550 7.955 -0.405 RESID 117 (P): HA 3.620 3.620 4.378 -0.758 RESID 117 (P): CA 63.400 63.400 63.062 0.338 RESID 117 (P): CB 32.800 32.800 31.890 0.910 RESID 118 (K): N 115.100 115.100 115.952 -0.852 RESID 118 (K): HA 2.580 2.580 3.566 -0.986 RESID 118 (K): CA 57.900 57.900 56.876 1.024 RESID 118 (K): CB 29.700 29.700 29.929 -0.229 RESID 118 (K): H 7.330 7.330 8.411 -1.081 RESID 119 (A): N 121.900 121.900 121.050 0.850 RESID 119 (A): HA 4.450 4.450 4.519 -0.069 RESID 119 (A): CA 52.700 52.700 51.731 0.969 RESID 119 (A): CB 20.100 20.100 20.596 -0.496 RESID 119 (A): H 7.900 7.900 7.875 0.025 RESID 120 (T): N 121.800 121.800 117.702 4.098 RESID 120 (T): CA 63.100 63.100 62.379 0.721 RESID 120 (T): CB 69.800 69.800 69.781 0.019 RESID 120 (T): H 8.170 8.170 8.341 -0.171 RESID 121 (L): N 124.200 124.200 127.164 -2.964 RESID 121 (L): CA 53.100 53.100 52.795 0.304 RESID 121 (L): CB 46.300 46.300 46.040 0.260 RESID 121 (L): H 8.640 8.640 9.071 -0.431 RESID 122 (V): N 122.200 122.200 124.367 -2.167 RESID 122 (V): HA 5.290 5.290 4.535 0.755 RESID 122 (V): CA 60.700 60.700 61.581 -0.881 RESID 122 (V): CB 33.300 33.300 31.856 1.444 RESID 122 (V): H 8.860 8.860 8.651 0.209 RESID 123 (F): N 122.900 122.900 127.493 -4.593 RESID 123 (F): HA 5.400 5.400 5.240 0.160 RESID 123 (F): CA 55.400 55.400 56.227 -0.827 RESID 123 (F): CB 44.000 44.000 41.526 2.474 RESID 123 (F): H 9.620 9.620 9.513 0.107 RESID 124 (E): N 125.500 125.500 125.758 -0.258 RESID 124 (E): HA 5.900 5.900 4.963 0.937 RESID 124 (E): CA 55.600 55.600 56.298 -0.698 RESID 124 (E): CB 31.800 31.800 30.033 1.767 RESID 124 (E): H 9.180 9.180 9.030 0.150 RESID 125 (V): N 128.100 128.100 121.035 7.065 RESID 125 (V): CA 61.300 61.300 59.377 1.923 RESID 125 (V): CB 35.800 35.800 33.166 2.634 RESID 125 (V): H 9.600 9.600 8.881 0.719 RESID 126 (E): N 128.500 128.500 126.037 2.463 RESID 126 (E): HA 5.630 5.630 5.055 0.575 RESID 126 (E): CA 53.500 53.500 54.327 -0.827 RESID 126 (E): CB 34.000 34.000 33.633 0.367 RESID 126 (E): H 9.420 9.420 8.733 0.687 RESID 127 (L): N 127.900 127.900 129.020 -1.120 RESID 127 (L): CA 55.100 55.100 54.381 0.719 RESID 127 (L): CB 41.400 41.400 41.732 -0.332 RESID 127 (L): H 8.720 8.720 9.123 -0.403 RESID 128 (L): N 128.700 128.700 129.661 -0.961 RESID 128 (L): HA 4.400 4.400 4.530 -0.130 RESID 128 (L): CA 55.900 55.900 55.690 0.210 RESID 128 (L): CB 43.700 43.700 42.339 1.361 RESID 128 (L): H 8.690 8.690 8.980 -0.290 RESID 129 (A): N 118.600 118.600 118.375 0.225 RESID 129 (A): HA 4.460 4.460 4.588 -0.128 RESID 129 (A): CA 52.800 52.800 51.084 1.716 RESID 129 (A): CB 21.100 21.100 21.744 -0.644 RESID 129 (A): H 7.810 7.810 7.941 -0.131 N HA C CA CB H RESID 9 (M): -2.343 -0.225 ----- 0.772 -0.685 0.419 RESID 10 (G): 0.551 ----- ----- 1.276 ----- 1.043 RESID 11 (T): -0.080 0.001 ----- 0.250 0.471 0.083 RESID 12 (L): 7.521 -0.563 ----- 0.641 -0.704 -0.094 RESID 13 (E): -0.021 -0.274 ----- 1.345 -0.810 0.588 RESID 14 (A): 2.904 0.233 ----- -0.096 1.030 -0.262 RESID 15 (Q): 1.431 0.287 ----- -0.832 0.791 -0.170 RESID 16 (T): -1.821 ----- ----- -1.085 1.772 0.238 RESID 17 (Q): -0.736 0.239 ----- -0.500 0.721 0.076 RESID 18 (G): 1.293 ----- ----- 0.167 ----- 0.536 RESID 19 (P): ----- -0.101 ----- 0.869 -0.342 ----- RESID 20 (G): -0.846 ----- ----- 0.225 ----- 0.177 RESID 21 (S): 1.199 ----- ----- 6.261 4.705 -3.312 RESID 22 (M): 2.413 ----- ----- 0.006 1.067 -0.013 RESID 23 (S): 0.356 -0.005 ----- -0.645 1.569 -0.188 RESID 24 (A): 2.839 -0.369 ----- 0.061 -1.020 0.526 RESID 25 (Q): -3.554 -0.091 ----- -0.931 -0.342 -0.178 RESID 26 (L): -2.337 -0.222 ----- 0.882 0.022 0.071 RESID 27 (E): 0.473 ----- ----- 0.507 -0.658 0.775 RESID 28 (K): 3.416 -0.446 ----- -0.514 2.482 0.331 RESID 29 (K): 1.768 0.484 ----- -0.030 2.042 0.018 RESID 30 (V): -0.988 -0.322 ----- 1.546 -0.200 0.233 RESID 31 (L): -0.830 0.013 ----- -0.334 -1.518 0.157 RESID 32 (T): 0.547 ----- ----- -0.379 1.743 0.219 RESID 33 (P): ----- -0.335 ----- 0.755 0.340 ----- RESID 34 (G): -2.324 ----- ----- 0.446 ----- 0.683 RESID 35 (D): -0.515 -0.024 ----- -1.949 -1.843 0.154 RESID 36 (G): 0.554 ----- ----- -0.615 ----- 0.762 RESID 37 (V): -0.526 0.430 ----- -0.944 4.217 0.787 RESID 38 (T): 12.953 0.021 ----- 1.276 -1.831 2.834 RESID 39 (K): 0.039 ----- ----- -0.872 0.698 0.532 RESID 40 (P): ----- ----- ----- -0.436 0.542 ----- RESID 41 (Q): 6.132 -0.002 ----- -1.078 1.443 0.728 RESID 42 (A): 3.369 -0.583 ----- 1.504 -1.208 0.150 RESID 43 (G): 1.299 ----- ----- 0.127 ----- 0.246 RESID 44 (K): -0.894 0.161 ----- -0.152 -0.354 0.525 RESID 45 (K): -4.877 0.317 ----- 0.506 1.369 -0.383 RESID 46 (V): -5.695 -0.023 ----- -0.825 0.065 0.179 RESID 47 (T): -7.638 -0.064 ----- -0.541 0.622 -0.299 RESID 48 (V): -3.484 0.405 ----- -0.806 0.079 0.613 RESID 49 (H): 1.344 0.731 ----- -0.073 1.051 0.145 RESID 50 (Y): -3.515 0.828 ----- -0.799 1.829 0.962 RESID 51 (D): -1.016 0.026 ----- 0.714 -0.338 0.261 RESID 52 (G): 2.317 ----- ----- 0.543 ----- 0.321 RESID 53 (R): 0.281 0.528 ----- -0.270 0.260 0.703 RESID 54 (F): -2.242 -0.699 ----- 1.593 -1.198 0.041 RESID 55 (P): ----- -0.062 ----- 0.891 0.284 ----- RESID 56 (D): -4.553 -0.082 ----- -0.220 -1.759 -0.318 RESID 57 (G): 2.137 ----- ----- 0.200 ----- 0.331 RESID 58 (K): 0.420 -0.316 ----- 1.443 -1.196 0.250 RESID 59 (Q): 5.507 -0.560 ----- 1.500 -0.146 0.495 RESID 60 (F): 0.167 0.481 ----- -2.987 0.667 -0.275 RESID 61 (D): 2.065 ----- ----- 1.805 0.723 -1.063 RESID 62 (S): 1.410 ----- ----- -0.621 1.990 -0.391 RESID 63 (S): -0.202 -0.156 ----- 0.273 -1.946 -0.453 RESID 64 (R): 2.891 0.287 ----- 1.175 0.052 0.389 RESID 65 (S): 0.855 -0.152 ----- 2.087 -0.209 -0.062 RESID 66 (R): -1.618 0.155 ----- 2.134 2.206 -0.396 RESID 67 (G): -0.245 ----- ----- 0.041 ----- 0.079 RESID 68 (K): -3.517 0.006 ----- 0.210 0.818 -0.726 RESID 69 (P): ----- -0.628 ----- 0.630 -0.407 ----- RESID 70 (F): 2.445 0.100 ----- 0.660 -0.201 0.530 RESID 71 (Q): 2.928 0.391 ----- -0.628 0.945 0.681 RESID 72 (F): -2.210 -0.143 ----- -0.695 -0.909 -0.658 RESID 73 (T): -0.540 -0.373 ----- -0.770 -0.686 0.365 RESID 74 (L): 2.942 0.117 ----- 0.826 -0.653 -0.263 RESID 75 (G): 3.287 ----- ----- 1.296 ----- 0.991 RESID 76 (A): -3.261 -0.130 ----- 0.988 -0.312 -0.126 RESID 77 (G): 2.364 ----- ----- 0.819 ----- 0.048 RESID 78 (E): -1.037 -0.191 ----- 0.475 0.651 0.984 RESID 79 (V): -6.435 -0.239 ----- -2.857 1.107 -0.659 RESID 80 (I): -4.014 -0.381 ----- 0.906 -0.684 -0.560 RESID 81 (K): 0.591 0.152 ----- 0.682 0.953 0.202 RESID 82 (G): -5.488 ----- ----- 0.028 ----- 1.339 RESID 83 (W): -2.755 -0.473 ----- 2.173 0.291 0.191 RESID 84 (D): 0.508 -0.388 ----- 0.013 0.077 -1.326 RESID 85 (Q): -4.739 -0.016 ----- -0.382 0.081 0.056 RESID 86 (G): -1.109 ----- ----- 0.966 ----- 0.043 RESID 87 (V): 5.012 -0.246 ----- 1.977 -2.012 1.145 RESID 88 (A): -5.141 -0.153 ----- -0.199 0.056 -1.018 RESID 89 (T): -7.648 0.113 ----- 0.429 2.489 -0.570 RESID 90 (M): 5.391 ----- ----- 2.205 0.858 0.165 RESID 91 (T): -4.842 0.334 ----- 0.325 -0.418 -0.618 RESID 92 (L): 0.005 -0.348 ----- 2.259 0.868 0.158 RESID 93 (G): 3.182 ----- ----- -0.281 ----- -0.311 RESID 94 (E): 2.648 -0.502 ----- 1.064 1.262 1.026 RESID 95 (K): -3.549 0.419 ----- -0.417 0.102 0.185 RESID 96 (A): -0.470 -0.253 ----- 0.669 1.046 0.216 RESID 97 (L): -1.595 0.470 ----- -1.151 2.882 0.281 RESID 98 (F): -4.065 -0.068 ----- 0.975 -1.017 0.597 RESID 99 (T): -2.782 ----- ----- 0.537 0.127 0.647 RESID 100 (I): -1.488 ----- ----- 1.837 1.209 0.641 RESID 101 (P): ----- ----- ----- -0.111 0.382 ----- RESID 102 (Y): -2.503 0.408 ----- 0.551 -0.138 -0.172 RESID 103 (Q): 6.578 0.308 ----- 1.759 -0.742 1.197 RESID 104 (L): -1.303 -0.034 ----- -0.694 1.754 0.184 RESID 105 (A): 4.474 0.036 ----- -0.653 -1.602 0.450 RESID 106 (Y): 4.397 0.068 ----- 0.903 -0.804 0.853 RESID 107 (G): -2.664 ----- ----- 0.323 ----- 0.326 RESID 108 (E): ----- -0.825 ----- -0.282 -0.064 ----- RESID 109 (R): -0.959 -0.069 ----- 1.555 -0.081 0.915 RESID 110 (G): 23.393 ----- ----- -1.933 ----- -1.205 RESID 111 (Y): 1.416 ----- ----- -5.723 2.166 0.718 RESID 113 (P): ----- ----- ----- -0.649 2.469 ----- RESID 114 (V): 5.878 -0.080 ----- 1.948 1.248 0.104 RESID 115 (I): -3.158 ----- ----- -0.978 -0.145 -0.405 RESID 117 (P): ----- -0.758 ----- 0.338 0.910 ----- RESID 118 (K): -0.852 -0.986 ----- 1.024 -0.229 -1.081 RESID 119 (A): 0.850 -0.069 ----- 0.969 -0.496 0.025 RESID 120 (T): 4.098 ----- ----- 0.721 0.019 -0.171 RESID 121 (L): -2.964 ----- ----- 0.304 0.260 -0.431 RESID 122 (V): -2.167 0.755 ----- -0.881 1.444 0.209 RESID 123 (F): -4.593 0.160 ----- -0.827 2.474 0.107 RESID 124 (E): -0.258 0.937 ----- -0.698 1.767 0.150 RESID 125 (V): 7.065 ----- ----- 1.923 2.634 0.719 RESID 126 (E): 2.463 0.575 ----- -0.827 0.367 0.687 RESID 127 (L): -1.120 ----- ----- 0.719 -0.332 -0.403 RESID 128 (L): -0.961 -0.130 ----- 0.210 1.361 -0.290 RESID 129 (A): 0.225 -0.128 ----- 1.716 -0.644 -0.131 DATA CS_STAT_INFO N RMS: 4.039 ppm Count: 110 Average Difference: -0.177 +/- 4.054 ppm DATA CS_STAT_INFO HA RMS: 0.426 ppm Count: 113 Average Difference: -0.035 +/- 0.426 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.308 ppm Count: 120 Average Difference: -0.252 +/- 1.289 ppm DATA CS_STAT_INFO CB RMS: 1.338 ppm Count: 104 Average Difference: -0.419 +/- 1.276 ppm DATA CS_STAT_INFO HN RMS: 0.687 ppm Count: 110 Average Difference: -0.144 +/- 0.675 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 8 (H): CA 54.700 54.700 56.195 -1.495 RESID 8 (H): CB 31.200 31.200 30.206 0.994 RESID 9 (M): N 120.000 120.000 124.842 -4.842 RESID 9 (M): HA 4.280 4.280 4.590 -0.310 RESID 9 (M): CA 55.500 55.500 55.131 0.369 RESID 9 (M): CB 32.500 32.500 34.269 -1.769 RESID 9 (M): H 8.110 8.110 8.179 -0.069 RESID 10 (G): N 109.800 109.800 111.815 -2.015 RESID 10 (G): CA 45.300 45.300 45.248 0.052 RESID 10 (G): H 8.440 8.440 8.284 0.156 RESID 11 (T): N 113.600 113.600 115.510 -1.910 RESID 11 (T): HA 4.330 4.330 4.335 -0.005 RESID 11 (T): CA 62.000 62.000 63.029 -1.029 RESID 11 (T): CB 69.900 69.900 69.099 0.801 RESID 11 (T): H 8.070 8.070 8.404 -0.334 RESID 12 (L): N 124.200 124.200 117.781 6.419 RESID 12 (L): HA 4.320 4.320 4.035 0.285 RESID 12 (L): CA 55.500 55.500 56.069 -0.569 RESID 12 (L): CB 42.100 42.100 41.121 0.979 RESID 12 (L): H 8.380 8.380 7.818 0.562 RESID 13 (E): N 121.600 121.600 119.225 2.375 RESID 13 (E): HA 4.200 4.200 4.481 -0.281 RESID 13 (E): CA 56.900 56.900 55.514 1.386 RESID 13 (E): CB 30.000 30.000 30.404 -0.404 RESID 13 (E): H 8.430 8.430 8.036 0.394 RESID 14 (A): N 124.400 124.400 128.716 -4.316 RESID 14 (A): HA 4.270 4.270 4.450 -0.180 RESID 14 (A): CA 52.700 52.700 51.725 0.975 RESID 14 (A): CB 19.100 19.100 18.841 0.259 RESID 14 (A): H 8.290 8.290 8.708 -0.418 RESID 15 (Q): N 119.100 119.100 122.441 -3.341 RESID 15 (Q): HA 4.390 4.390 4.144 0.246 RESID 15 (Q): CA 56.000 56.000 57.325 -1.325 RESID 15 (Q): CB 29.400 29.400 29.278 0.122 RESID 15 (Q): H 8.370 8.370 8.624 -0.254 RESID 16 (T): N 114.900 114.900 114.013 0.887 RESID 16 (T): CA 62.100 62.100 61.713 0.387 RESID 16 (T): CB 69.800 69.800 70.049 -0.249 RESID 16 (T): H 8.200 8.200 8.019 0.181 RESID 17 (Q): N 122.200 122.200 123.948 -1.748 RESID 17 (Q): HA 4.430 4.430 4.348 0.082 RESID 17 (Q): CA 55.600 55.600 56.807 -1.207 RESID 17 (Q): CB 29.700 29.700 29.273 0.427 RESID 17 (Q): H 8.420 8.420 8.728 -0.308 RESID 18 (G): N 110.100 110.100 106.462 3.638 RESID 18 (G): CA 44.600 44.600 45.051 -0.451 RESID 18 (G): H 8.360 8.360 7.867 0.493 RESID 19 (P): HA 4.440 4.440 4.523 -0.083 RESID 19 (P): CA 63.600 63.600 63.003 0.597 RESID 19 (P): CB 32.000 32.000 32.060 -0.061 RESID 20 (G): N 109.400 109.400 110.108 -0.708 RESID 20 (G): CA 45.300 45.300 45.358 -0.058 RESID 20 (G): H 8.630 8.630 8.677 -0.047 RESID 21 (S): N 115.400 115.400 115.101 0.299 RESID 21 (S): CA 63.800 63.800 56.873 6.927 RESID 21 (S): CB 69.800 69.800 64.496 5.304 RESID 21 (S): H 4.180 4.180 7.825 -3.645 RESID 22 (M): N 121.900 121.900 122.218 -0.318 RESID 22 (M): CA 55.500 55.500 55.003 0.497 RESID 22 (M): CB 32.800 32.800 33.553 -0.753 RESID 22 (M): H 8.440 8.440 8.484 -0.044 RESID 23 (S): N 116.600 116.600 117.425 -0.825 RESID 23 (S): HA 4.400 4.400 4.720 -0.320 RESID 23 (S): CA 58.300 58.300 57.770 0.530 RESID 23 (S): CB 63.700 63.700 64.946 -1.246 RESID 23 (S): H 8.290 8.290 7.714 0.576 RESID 24 (A): N 125.700 125.700 124.236 1.464 RESID 24 (A): HA 4.290 4.290 4.305 -0.015 RESID 24 (A): CA 52.100 52.100 51.593 0.507 RESID 24 (A): CB 19.300 19.300 19.427 -0.127 RESID 24 (A): H 8.200 8.200 8.299 -0.099 RESID 25 (Q): N 118.300 118.300 121.525 -3.225 RESID 25 (Q): HA 4.510 4.510 4.414 0.096 RESID 25 (Q): CA 54.200 54.200 54.752 -0.552 RESID 25 (Q): CB 31.300 31.300 30.055 1.245 RESID 25 (Q): H 8.280 8.280 8.530 -0.250 RESID 26 (L): N 122.100 122.100 126.161 -4.061 RESID 26 (L): HA 4.460 4.460 4.736 -0.276 RESID 26 (L): CA 55.300 55.300 54.875 0.425 RESID 26 (L): CB 43.500 43.500 42.611 0.889 RESID 26 (L): H 8.480 8.480 8.566 -0.086 RESID 27 (E): N 125.300 125.300 127.594 -2.294 RESID 27 (E): CA 55.300 55.300 56.003 -0.703 RESID 27 (E): CB 32.400 32.400 31.621 0.779 RESID 27 (E): H 8.240 8.240 8.825 -0.585 RESID 28 (K): N 125.000 125.000 123.816 1.184 RESID 28 (K): HA 4.610 4.610 5.660 -1.050 RESID 28 (K): CA 54.500 54.500 54.477 0.023 RESID 28 (K): CB 35.700 35.700 35.769 -0.069 RESID 28 (K): H 8.810 8.810 8.445 0.365 RESID 29 (K): N 128.100 128.100 124.703 3.397 RESID 29 (K): HA 5.030 5.030 4.556 0.474 RESID 29 (K): CA 55.000 55.000 55.838 -0.838 RESID 29 (K): CB 36.200 36.200 35.523 0.677 RESID 29 (K): H 8.850 8.850 9.001 -0.151 RESID 30 (V): N 127.200 127.200 127.806 -0.606 RESID 30 (V): HA 3.660 3.660 3.945 -0.285 RESID 30 (V): CA 64.800 64.800 63.297 1.503 RESID 30 (V): CB 31.600 31.600 32.493 -0.893 RESID 30 (V): H 9.170 9.170 8.816 0.354 RESID 31 (L): N 129.800 129.800 130.228 -0.428 RESID 31 (L): HA 4.440 4.440 4.539 -0.099 RESID 31 (L): CA 56.000 56.000 56.425 -0.425 RESID 31 (L): CB 41.800 41.800 42.416 -0.616 RESID 31 (L): H 9.020 9.020 8.844 0.176 RESID 32 (T): N 115.700 115.700 114.788 0.912 RESID 32 (T): CA 59.300 59.300 60.084 -0.784 RESID 32 (T): CB 72.500 72.500 70.424 2.076 RESID 32 (T): H 8.220 8.220 8.083 0.137 RESID 33 (P): HA 4.290 4.290 4.681 -0.391 RESID 33 (P): CA 63.000 63.000 62.412 0.588 RESID 33 (P): CB 32.400 32.400 32.163 0.237 RESID 34 (G): N 109.400 109.400 111.647 -2.247 RESID 34 (G): CA 44.200 44.200 44.033 0.167 RESID 34 (G): H 9.010 9.010 8.347 0.663 RESID 35 (D): N 119.400 119.400 121.029 -1.629 RESID 35 (D): HA 4.330 4.330 4.403 -0.073 RESID 35 (D): CA 54.700 54.700 57.509 -2.809 RESID 35 (D): CB 39.400 39.400 41.287 -1.887 RESID 35 (D): H 8.370 8.370 8.427 -0.057 RESID 36 (G): N 107.900 107.900 107.422 0.478 RESID 36 (G): CA 46.000 46.000 46.729 -0.729 RESID 36 (G): H 8.750 8.750 8.534 0.216 RESID 37 (V): N 116.200 116.200 117.403 -1.203 RESID 37 (V): HA 4.500 4.500 4.137 0.363 RESID 37 (V): CA 62.500 62.500 63.469 -0.969 RESID 37 (V): CB 35.900 35.900 31.834 4.066 RESID 37 (V): H 8.590 8.590 7.539 1.051 RESID 38 (T): N 126.400 126.400 112.979 13.421 RESID 38 (T): HA 4.210 4.210 4.306 -0.096 RESID 38 (T): CA 63.300 63.300 61.501 1.799 RESID 38 (T): CB 65.800 65.800 68.918 -3.118 RESID 38 (T): H 10.650 10.650 7.542 3.108 RESID 39 (K): N 127.000 127.000 127.211 -0.211 RESID 39 (K): CA 53.400 53.400 54.014 -0.614 RESID 39 (K): CB 33.200 33.200 32.539 0.661 RESID 39 (K): H 8.390 8.390 8.447 -0.057 RESID 40 (P): CA 62.200 62.200 62.869 -0.669 RESID 40 (P): CB 33.300 33.300 31.659 1.641 RESID 41 (Q): N 120.900 120.900 124.547 -3.647 RESID 41 (Q): HA 4.460 4.460 4.531 -0.071 RESID 41 (Q): CA 53.700 53.700 54.406 -0.706 RESID 41 (Q): CB 31.500 31.500 29.206 2.294 RESID 41 (Q): H 8.750 8.750 8.210 0.540 RESID 42 (A): N 125.700 125.700 128.221 -2.521 RESID 42 (A): HA 3.780 3.780 4.041 -0.261 RESID 42 (A): CA 53.400 53.400 52.581 0.819 RESID 42 (A): CB 17.800 17.800 19.041 -1.241 RESID 42 (A): H 8.550 8.550 8.600 -0.050 RESID 43 (G): N 109.700 109.700 109.726 -0.026 RESID 43 (G): CA 45.200 45.200 44.803 0.397 RESID 43 (G): H 8.970 8.970 8.801 0.169 RESID 44 (K): N 120.300 120.300 122.248 -1.948 RESID 44 (K): HA 4.670 4.670 4.431 0.239 RESID 44 (K): CA 53.800 53.800 55.414 -1.614 RESID 44 (K): CB 34.100 34.100 33.559 0.541 RESID 44 (K): H 7.920 7.920 7.477 0.443 RESID 45 (K): N 120.800 120.800 122.121 -1.321 RESID 45 (K): HA 4.520 4.520 4.328 0.192 RESID 45 (K): CA 56.300 56.300 56.265 0.035 RESID 45 (K): CB 32.900 32.900 31.880 1.020 RESID 45 (K): H 8.340 8.340 8.449 -0.109 RESID 46 (V): N 117.600 117.600 123.838 -6.238 RESID 46 (V): HA 4.560 4.560 4.416 0.144 RESID 46 (V): CA 58.900 58.900 59.557 -0.657 RESID 46 (V): CB 33.900 33.900 34.361 -0.461 RESID 46 (V): H 8.560 8.560 8.756 -0.196 RESID 47 (T): N 115.600 115.600 121.641 -6.041 RESID 47 (T): HA 5.100 5.100 4.947 0.153 RESID 47 (T): CA 61.600 61.600 62.054 -0.454 RESID 47 (T): CB 69.800 69.800 68.603 1.197 RESID 47 (T): H 8.130 8.130 8.512 -0.382 RESID 48 (V): N 118.100 118.100 121.312 -3.212 RESID 48 (V): HA 5.790 5.790 5.282 0.508 RESID 48 (V): CA 58.000 58.000 58.884 -0.884 RESID 48 (V): CB 35.500 35.500 35.542 -0.042 RESID 48 (V): H 9.740 9.740 9.187 0.553 RESID 49 (H): N 119.000 119.000 118.564 0.436 RESID 49 (H): HA 5.810 5.810 5.112 0.698 RESID 49 (H): CA 54.600 54.600 55.046 -0.446 RESID 49 (H): CB 35.600 35.600 33.838 1.762 RESID 49 (H): H 8.630 8.630 8.426 0.204 RESID 50 (Y): N 116.800 116.800 121.367 -4.567 RESID 50 (Y): HA 6.230 6.230 5.483 0.747 RESID 50 (Y): CA 56.000 56.000 55.734 0.266 RESID 50 (Y): CB 43.500 43.500 41.552 1.948 RESID 50 (Y): H 9.870 9.870 8.645 1.225 RESID 51 (D): N 120.400 120.400 121.739 -1.339 RESID 51 (D): HA 4.950 4.950 4.823 0.127 RESID 51 (D): CA 54.400 54.400 53.289 1.111 RESID 51 (D): CB 44.900 44.900 44.140 0.760 RESID 51 (D): H 8.840 8.840 8.703 0.137 RESID 52 (G): N 112.500 112.500 112.063 0.437 RESID 52 (G): CA 45.300 45.300 44.775 0.525 RESID 52 (G): H 9.130 9.130 8.258 0.872 RESID 53 (R): N 125.200 125.200 121.308 3.892 RESID 53 (R): HA 5.030 5.030 4.399 0.631 RESID 53 (R): CA 53.900 53.900 55.459 -1.559 RESID 53 (R): CB 34.800 34.800 34.453 0.347 RESID 53 (R): H 9.370 9.370 8.329 1.041 RESID 54 (F): N 119.400 119.400 122.369 -2.969 RESID 54 (F): HA 4.240 4.240 4.923 -0.683 RESID 54 (F): CA 57.300 57.300 56.461 0.839 RESID 54 (F): CB 37.700 37.700 38.937 -1.237 RESID 54 (F): H 8.770 8.770 9.220 -0.450 RESID 55 (P): HA 4.280 4.280 4.267 0.013 RESID 55 (P): CA 65.700 65.700 64.676 1.024 RESID 55 (P): CB 31.800 31.800 31.790 0.010 RESID 56 (D): N 113.600 113.600 117.930 -4.330 RESID 56 (D): HA 4.470 4.470 4.543 -0.073 RESID 56 (D): CA 53.900 53.900 55.055 -1.155 RESID 56 (D): CB 39.800 39.800 40.802 -1.002 RESID 56 (D): H 7.780 7.780 8.156 -0.376 RESID 57 (G): N 108.700 108.700 107.737 0.963 RESID 57 (G): CA 44.900 44.900 44.566 0.334 RESID 57 (G): H 8.440 8.440 7.851 0.589 RESID 58 (K): N 122.800 122.800 123.261 -0.461 RESID 58 (K): HA 4.250 4.250 4.279 -0.029 RESID 58 (K): CA 57.500 57.500 57.315 0.185 RESID 58 (K): CB 32.600 32.600 32.756 -0.156 RESID 58 (K): H 8.230 8.230 8.386 -0.156 RESID 59 (Q): N 125.800 125.800 121.816 3.984 RESID 59 (Q): HA 4.450 4.450 4.659 -0.209 RESID 59 (Q): CA 56.300 56.300 54.690 1.610 RESID 59 (Q): CB 30.900 30.900 30.876 0.024 RESID 59 (Q): H 8.810 8.810 8.343 0.467 RESID 60 (F): N 121.200 121.200 118.513 2.687 RESID 60 (F): HA 5.100 5.100 4.732 0.368 RESID 60 (F): CA 56.500 56.500 58.830 -2.330 RESID 60 (F): CB 40.900 40.900 39.798 1.101 RESID 60 (F): H 8.340 8.340 8.370 -0.030 RESID 61 (D): N 119.100 119.100 118.395 0.705 RESID 61 (D): CA 54.700 54.700 53.897 0.803 RESID 61 (D): CB 44.200 44.200 43.387 0.813 RESID 61 (D): H 7.030 7.030 7.046 -0.016 RESID 62 (S): N 117.400 117.400 119.873 -2.473 RESID 62 (S): CA 57.000 57.000 57.749 -0.749 RESID 62 (S): CB 64.800 64.800 63.043 1.757 RESID 62 (S): H 8.100 8.100 8.608 -0.508 RESID 63 (S): N 123.600 123.600 125.186 -1.586 RESID 63 (S): HA 4.200 4.200 4.460 -0.260 RESID 63 (S): CA 61.300 61.300 60.814 0.486 RESID 63 (S): CB 61.300 61.300 63.211 -1.911 RESID 63 (S): H 8.070 8.070 8.868 -0.798 RESID 64 (R): N 124.000 124.000 121.080 2.920 RESID 64 (R): HA 3.620 3.620 4.449 -0.829 RESID 64 (R): CA 59.300 59.300 58.515 0.785 RESID 64 (R): CB 28.800 28.800 29.388 -0.588 RESID 64 (R): H 8.810 8.810 7.977 0.833 RESID 65 (S): N 114.600 114.600 115.415 -0.815 RESID 65 (S): HA 4.190 4.190 4.290 -0.100 RESID 65 (S): CA 60.700 60.700 60.691 0.009 RESID 65 (S): CB 62.700 62.700 63.153 -0.453 RESID 65 (S): H 7.800 7.800 7.993 -0.193 RESID 66 (R): N 118.000 118.000 118.566 -0.566 RESID 66 (R): HA 4.420 4.420 4.288 0.132 RESID 66 (R): CA 57.100 57.100 56.315 0.785 RESID 66 (R): CB 31.500 31.500 30.108 1.392 RESID 66 (R): H 7.110 7.110 7.427 -0.317 RESID 67 (G): N 106.700 106.700 108.937 -2.237 RESID 67 (G): CA 45.800 45.800 45.778 0.022 RESID 67 (G): H 7.800 7.800 7.831 -0.031 RESID 68 (K): N 117.600 117.600 121.319 -3.719 RESID 68 (K): HA 5.010 5.010 4.529 0.481 RESID 68 (K): CA 53.100 53.100 53.066 0.033 RESID 68 (K): CB 34.900 34.900 33.104 1.796 RESID 68 (K): H 7.440 7.440 7.666 -0.226 RESID 69 (P): HA 4.060 4.060 4.333 -0.273 RESID 69 (P): CA 62.700 62.700 62.135 0.565 RESID 69 (P): CB 32.300 32.300 32.583 -0.283 RESID 70 (F): N 123.200 123.200 120.981 2.219 RESID 70 (F): HA 5.040 5.040 5.016 0.024 RESID 70 (F): CA 57.100 57.100 56.984 0.116 RESID 70 (F): CB 42.900 42.900 43.234 -0.334 RESID 70 (F): H 9.180 9.180 8.933 0.247 RESID 71 (Q): N 126.000 126.000 118.207 7.793 RESID 71 (Q): HA 5.750 5.750 5.603 0.147 RESID 71 (Q): CA 53.300 53.300 54.711 -1.411 RESID 71 (Q): CB 32.900 32.900 33.065 -0.165 RESID 71 (Q): H 8.020 8.020 8.606 -0.586 RESID 72 (F): N 116.800 116.800 117.067 -0.267 RESID 72 (F): HA 4.700 4.700 4.994 -0.294 RESID 72 (F): CA 55.500 55.500 57.004 -1.504 RESID 72 (F): CB 40.900 40.900 40.783 0.117 RESID 72 (F): H 8.110 8.110 9.033 -0.923 RESID 73 (T): N 118.800 118.800 118.867 -0.067 RESID 73 (T): HA 3.960 3.960 4.450 -0.490 RESID 73 (T): CA 62.600 62.600 63.587 -0.987 RESID 73 (T): CB 67.500 67.500 68.962 -1.462 RESID 73 (T): H 9.080 9.080 8.823 0.257 RESID 74 (L): N 132.500 132.500 128.939 3.561 RESID 74 (L): HA 4.140 4.140 4.015 0.125 RESID 74 (L): CA 56.800 56.800 55.453 1.347 RESID 74 (L): CB 41.800 41.800 42.666 -0.867 RESID 74 (L): H 8.220 8.220 8.296 -0.076 RESID 75 (G): N 118.100 118.100 114.745 3.355 RESID 75 (G): CA 46.200 46.200 45.345 0.855 RESID 75 (G): H 9.850 9.850 9.276 0.574 RESID 76 (A): N 120.600 120.600 121.363 -0.763 RESID 76 (A): HA 4.500 4.500 4.749 -0.249 RESID 76 (A): CA 51.900 51.900 51.530 0.370 RESID 76 (A): CB 20.200 20.200 21.256 -1.056 RESID 76 (A): H 7.550 7.550 7.572 -0.022 RESID 77 (G): N 110.500 110.500 107.242 3.258 RESID 77 (G): CA 46.400 46.400 45.546 0.854 RESID 77 (G): H 8.790 8.790 8.633 0.157 RESID 78 (E): N 119.400 119.400 120.742 -1.342 RESID 78 (E): HA 4.150 4.150 4.348 -0.198 RESID 78 (E): CA 57.200 57.200 57.306 -0.106 RESID 78 (E): CB 30.900 30.900 30.486 0.413 RESID 78 (E): H 9.240 9.240 8.272 0.968 RESID 79 (V): N 108.600 108.600 113.318 -4.718 RESID 79 (V): HA 4.220 4.220 4.320 -0.100 RESID 79 (V): CA 57.300 57.300 59.864 -2.564 RESID 79 (V): CB 35.400 35.400 33.928 1.472 RESID 79 (V): H 6.760 6.760 7.394 -0.634 RESID 80 (I): N 111.800 111.800 115.215 -3.415 RESID 80 (I): HA 3.800 3.800 4.008 -0.208 RESID 80 (I): CA 61.800 61.800 61.397 0.403 RESID 80 (I): CB 38.000 38.000 38.084 -0.084 RESID 80 (I): H 7.300 7.300 7.877 -0.577 RESID 81 (K): N 124.700 124.700 126.813 -2.113 RESID 81 (K): HA 4.160 4.160 4.043 0.117 RESID 81 (K): CA 59.700 59.700 58.994 0.706 RESID 81 (K): CB 32.800 32.800 31.658 1.142 RESID 81 (K): H 8.880 8.880 8.684 0.196 RESID 82 (G): N 101.700 101.700 107.226 -5.526 RESID 82 (G): CA 47.300 47.300 47.279 0.021 RESID 82 (G): H 9.580 9.580 7.970 1.610 RESID 83 (W): N 119.300 119.300 122.045 -2.745 RESID 83 (W): HA 4.010 4.010 4.576 -0.566 RESID 83 (W): CA 59.300 59.300 57.491 1.809 RESID 83 (W): CB 29.100 29.100 28.632 0.468 RESID 83 (W): H 7.450 7.450 7.535 -0.085 RESID 84 (D): N 120.900 120.900 120.202 0.698 RESID 84 (D): HA 4.000 4.000 4.560 -0.560 RESID 84 (D): CA 58.200 58.200 57.849 0.351 RESID 84 (D): CB 41.000 41.000 41.126 -0.126 RESID 84 (D): H 7.120 7.120 8.486 -1.366 RESID 85 (Q): N 114.500 114.500 118.545 -4.045 RESID 85 (Q): HA 4.000 4.000 4.150 -0.150 RESID 85 (Q): CA 58.200 58.200 58.379 -0.179 RESID 85 (Q): CB 28.900 28.900 28.922 -0.023 RESID 85 (Q): H 8.360 8.360 8.331 0.029 RESID 86 (G): N 106.300 106.300 108.989 -2.689 RESID 86 (G): CA 47.700 47.700 46.975 0.725 RESID 86 (G): H 7.960 7.960 8.105 -0.145 RESID 87 (V): N 125.300 125.300 121.322 3.978 RESID 87 (V): HA 3.630 3.630 3.974 -0.344 RESID 87 (V): CA 66.400 66.400 64.123 2.277 RESID 87 (V): CB 30.300 30.300 32.450 -2.150 RESID 87 (V): H 9.090 9.090 8.266 0.824 RESID 88 (A): N 116.500 116.500 122.531 -6.031 RESID 88 (A): HA 3.990 3.990 4.121 -0.131 RESID 88 (A): CA 54.300 54.300 54.837 -0.537 RESID 88 (A): CB 18.600 18.600 18.413 0.187 RESID 88 (A): H 6.750 6.750 7.904 -1.154 RESID 89 (T): N 105.500 105.500 112.394 -6.894 RESID 89 (T): HA 4.520 4.520 4.217 0.303 RESID 89 (T): CA 62.300 62.300 62.293 0.007 RESID 89 (T): CB 71.100 71.100 68.842 2.258 RESID 89 (T): H 7.400 7.400 7.864 -0.464 RESID 90 (M): N 122.400 122.400 118.090 4.310 RESID 90 (M): CA 56.200 56.200 54.467 1.733 RESID 90 (M): CB 36.800 36.800 36.309 0.492 RESID 90 (M): H 7.550 7.550 7.425 0.125 RESID 91 (T): N 105.200 105.200 109.247 -4.047 RESID 91 (T): HA 5.120 5.120 4.635 0.485 RESID 91 (T): CA 59.800 59.800 59.608 0.192 RESID 91 (T): CB 71.900 71.900 72.138 -0.238 RESID 91 (T): H 7.350 7.350 8.431 -1.081 RESID 92 (L): N 121.200 121.200 121.000 0.200 RESID 92 (L): HA 3.600 3.600 3.938 -0.338 RESID 92 (L): CA 58.100 58.100 55.901 2.199 RESID 92 (L): CB 43.400 43.400 43.020 0.380 RESID 92 (L): H 8.180 8.180 8.291 -0.111 RESID 93 (G): N 115.800 115.800 112.296 3.504 RESID 93 (G): CA 44.700 44.700 45.336 -0.636 RESID 93 (G): H 8.490 8.490 8.868 -0.378 RESID 94 (E): N 123.700 123.700 120.214 3.486 RESID 94 (E): HA 4.290 4.290 4.919 -0.629 RESID 94 (E): CA 56.100 56.100 54.659 1.441 RESID 94 (E): CB 33.500 33.500 33.533 -0.033 RESID 94 (E): H 8.650 8.650 7.580 1.070 RESID 95 (K): N 124.200 124.200 125.279 -1.079 RESID 95 (K): HA 5.560 5.560 5.279 0.281 RESID 95 (K): CA 54.600 54.600 54.944 -0.344 RESID 95 (K): CB 35.300 35.300 35.985 -0.685 RESID 95 (K): H 8.950 8.950 9.004 -0.054 RESID 96 (A): N 129.100 129.100 129.377 -0.277 RESID 96 (A): HA 4.990 4.990 5.004 -0.014 RESID 96 (A): CA 50.500 50.500 50.608 -0.109 RESID 96 (A): CB 23.900 23.900 23.122 0.778 RESID 96 (A): H 9.530 9.530 9.213 0.317 RESID 97 (L): N 122.200 122.200 123.440 -1.240 RESID 97 (L): HA 5.180 5.180 4.744 0.436 RESID 97 (L): CA 53.000 53.000 54.200 -1.200 RESID 97 (L): CB 45.800 45.800 43.874 1.926 RESID 97 (L): H 9.100 9.100 8.670 0.430 RESID 98 (F): N 125.800 125.800 128.993 -3.193 RESID 98 (F): HA 5.700 5.700 5.562 0.138 RESID 98 (F): CA 56.500 56.500 54.808 1.692 RESID 98 (F): CB 42.300 42.300 43.741 -1.441 RESID 98 (F): H 9.940 9.940 9.377 0.563 RESID 99 (T): N 121.600 121.600 123.925 -2.325 RESID 99 (T): CA 63.500 63.500 62.592 0.908 RESID 99 (T): CB 68.600 68.600 68.615 -0.015 RESID 99 (T): H 9.100 9.100 8.500 0.600 RESID 100 (I): N 127.400 127.400 128.651 -1.251 RESID 100 (I): CA 58.700 58.700 56.676 2.023 RESID 100 (I): CB 39.400 39.400 37.226 2.174 RESID 100 (I): H 9.880 9.880 8.700 1.180 RESID 101 (P): CA 62.200 62.200 62.589 -0.389 RESID 101 (P): CB 32.500 32.500 31.627 0.874 RESID 102 (Y): N 118.100 118.100 122.585 -4.485 RESID 102 (Y): HA 4.470 4.470 4.033 0.437 RESID 102 (Y): CA 61.100 61.100 60.958 0.142 RESID 102 (Y): CB 37.000 37.000 37.289 -0.289 RESID 102 (Y): H 8.450 8.450 8.159 0.291 RESID 103 (Q): N 123.800 123.800 116.980 6.820 RESID 103 (Q): HA 4.050 4.050 4.082 -0.032 RESID 103 (Q): CA 59.500 59.500 57.152 2.348 RESID 103 (Q): CB 27.300 27.300 27.636 -0.336 RESID 103 (Q): H 9.080 9.080 7.628 1.452 RESID 104 (L): N 116.800 116.800 118.855 -2.055 RESID 104 (L): HA 4.520 4.520 4.533 -0.013 RESID 104 (L): CA 53.100 53.100 54.012 -0.912 RESID 104 (L): CB 43.400 43.400 42.012 1.388 RESID 104 (L): H 7.790 7.790 7.412 0.378 RESID 105 (A): N 125.400 125.400 120.341 5.059 RESID 105 (A): HA 4.470 4.470 4.440 0.030 RESID 105 (A): CA 51.000 51.000 51.699 -0.699 RESID 105 (A): CB 18.900 18.900 19.973 -1.073 RESID 105 (A): H 7.780 7.780 7.356 0.424 RESID 106 (Y): N 122.000 122.000 118.377 3.623 RESID 106 (Y): HA 4.610 4.610 4.178 0.432 RESID 106 (Y): CA 59.300 59.300 59.477 -0.177 RESID 106 (Y): CB 37.400 37.400 37.692 -0.292 RESID 106 (Y): H 9.430 9.430 8.638 0.792 RESID 107 (G): N 105.500 105.500 107.495 -1.995 RESID 107 (G): CA 46.500 46.500 45.810 0.690 RESID 107 (G): H 8.490 8.490 7.699 0.791 RESID 108 (E): HA 3.510 3.510 4.247 -0.737 RESID 108 (E): CA 59.500 59.500 59.570 -0.070 RESID 108 (E): CB 29.600 29.600 29.733 -0.133 RESID 109 (R): N 115.900 115.900 116.301 -0.401 RESID 109 (R): HA 4.180 4.180 4.290 -0.110 RESID 109 (R): CA 57.400 57.400 55.346 2.054 RESID 109 (R): CB 30.700 30.700 31.427 -0.727 RESID 109 (R): H 8.840 8.840 7.701 1.139 RESID 110 (G): N 130.700 130.700 107.467 23.233 RESID 110 (G): CA 44.800 44.800 45.495 -0.695 RESID 110 (G): H 7.140 7.140 7.777 -0.637 RESID 111 (Y): N 119.700 119.700 118.263 1.437 RESID 111 (Y): CA 54.500 54.500 58.963 -4.463 RESID 111 (Y): CB 38.600 38.600 38.320 0.280 RESID 111 (Y): H 8.570 8.570 7.880 0.690 RESID 113 (P): CA 63.800 63.800 64.779 -0.979 RESID 113 (P): CB 34.300 34.300 31.729 2.571 RESID 114 (V): N 122.900 122.900 116.856 6.044 RESID 114 (V): HA 3.850 3.850 3.947 -0.097 RESID 114 (V): CA 65.600 65.600 64.345 1.255 RESID 114 (V): CB 33.000 33.000 32.233 0.767 RESID 114 (V): H 7.870 7.870 7.931 -0.061 RESID 115 (I): N 118.100 118.100 119.982 -1.882 RESID 115 (I): CA 56.300 56.300 57.303 -1.003 RESID 115 (I): CB 37.700 37.700 37.658 0.042 RESID 115 (I): H 7.550 7.550 7.791 -0.241 RESID 117 (P): HA 3.620 3.620 4.240 -0.620 RESID 117 (P): CA 63.400 63.400 63.791 -0.391 RESID 117 (P): CB 32.800 32.800 31.942 0.858 RESID 118 (K): N 115.100 115.100 114.937 0.163 RESID 118 (K): HA 2.580 2.580 3.123 -0.543 RESID 118 (K): CA 57.900 57.900 56.964 0.936 RESID 118 (K): CB 29.700 29.700 29.874 -0.174 RESID 118 (K): H 7.330 7.330 8.276 -0.946 RESID 119 (A): N 121.900 121.900 122.586 -0.686 RESID 119 (A): HA 4.450 4.450 4.402 0.048 RESID 119 (A): CA 52.700 52.700 51.868 0.832 RESID 119 (A): CB 20.100 20.100 19.059 1.041 RESID 119 (A): H 7.900 7.900 7.793 0.107 RESID 120 (T): N 121.800 121.800 121.065 0.735 RESID 120 (T): CA 63.100 63.100 63.505 -0.406 RESID 120 (T): CB 69.800 69.800 69.719 0.081 RESID 120 (T): H 8.170 8.170 8.133 0.037 RESID 121 (L): N 124.200 124.200 127.005 -2.805 RESID 121 (L): CA 53.100 53.100 53.215 -0.115 RESID 121 (L): CB 46.300 46.300 46.562 -0.262 RESID 121 (L): H 8.640 8.640 8.966 -0.326 RESID 122 (V): N 122.200 122.200 122.017 0.183 RESID 122 (V): HA 5.290 5.290 4.310 0.980 RESID 122 (V): CA 60.700 60.700 61.944 -1.244 RESID 122 (V): CB 33.300 33.300 32.878 0.422 RESID 122 (V): H 8.860 8.860 8.464 0.396 RESID 123 (F): N 122.900 122.900 125.133 -2.233 RESID 123 (F): HA 5.400 5.400 5.184 0.216 RESID 123 (F): CA 55.400 55.400 56.324 -0.924 RESID 123 (F): CB 44.000 44.000 43.211 0.789 RESID 123 (F): H 9.620 9.620 9.314 0.306 RESID 124 (E): N 125.500 125.500 124.215 1.285 RESID 124 (E): HA 5.900 5.900 4.714 1.186 RESID 124 (E): CA 55.600 55.600 56.635 -1.035 RESID 124 (E): CB 31.800 31.800 30.357 1.443 RESID 124 (E): H 9.180 9.180 8.935 0.245 RESID 125 (V): N 128.100 128.100 120.162 7.938 RESID 125 (V): CA 61.300 61.300 60.662 0.638 RESID 125 (V): CB 35.800 35.800 33.595 2.205 RESID 125 (V): H 9.600 9.600 9.166 0.434 RESID 126 (E): N 128.500 128.500 126.847 1.653 RESID 126 (E): HA 5.630 5.630 5.164 0.466 RESID 126 (E): CA 53.500 53.500 54.455 -0.955 RESID 126 (E): CB 34.000 34.000 33.999 0.001 RESID 126 (E): H 9.420 9.420 8.737 0.683 RESID 127 (L): N 127.900 127.900 128.579 -0.679 RESID 127 (L): CA 55.100 55.100 53.901 1.199 RESID 127 (L): CB 41.400 41.400 42.471 -1.071 RESID 127 (L): H 8.720 8.720 8.940 -0.220 RESID 128 (L): N 128.700 128.700 128.484 0.216 RESID 128 (L): HA 4.400 4.400 4.490 -0.090 RESID 128 (L): CA 55.900 55.900 55.248 0.652 RESID 128 (L): CB 43.700 43.700 42.154 1.546 RESID 128 (L): H 8.690 8.690 8.790 -0.100 RESID 129 (A): N 118.600 118.600 118.226 0.374 RESID 129 (A): HA 4.460 4.460 4.519 -0.059 RESID 129 (A): CA 52.800 52.800 51.646 1.154 RESID 129 (A): CB 21.100 21.100 22.376 -1.276 RESID 129 (A): H 7.810 7.810 7.934 -0.124 N HA C CA CB H RESID 9 (M): -4.842 -0.310 ----- 0.369 -1.769 -0.069 RESID 10 (G): -2.015 ----- ----- 0.052 ----- 0.156 RESID 11 (T): -1.910 -0.005 ----- -1.029 0.801 -0.334 RESID 12 (L): 6.419 0.285 ----- -0.569 0.979 0.562 RESID 13 (E): 2.375 -0.281 ----- 1.386 -0.404 0.394 RESID 14 (A): -4.316 -0.180 ----- 0.975 0.259 -0.418 RESID 15 (Q): -3.341 0.246 ----- -1.325 0.122 -0.254 RESID 16 (T): 0.887 ----- ----- 0.387 -0.249 0.181 RESID 17 (Q): -1.748 0.082 ----- -1.207 0.427 -0.308 RESID 18 (G): 3.638 ----- ----- -0.451 ----- 0.493 RESID 19 (P): ----- -0.083 ----- 0.597 -0.061 ----- RESID 20 (G): -0.708 ----- ----- -0.058 ----- -0.047 RESID 21 (S): 0.299 ----- ----- 6.927 5.304 -3.645 RESID 22 (M): -0.318 ----- ----- 0.497 -0.753 -0.044 RESID 23 (S): -0.825 -0.320 ----- 0.530 -1.246 0.576 RESID 24 (A): 1.464 -0.015 ----- 0.507 -0.127 -0.099 RESID 25 (Q): -3.225 0.096 ----- -0.552 1.245 -0.250 RESID 26 (L): -4.061 -0.276 ----- 0.425 0.889 -0.086 RESID 27 (E): -2.294 ----- ----- -0.703 0.779 -0.585 RESID 28 (K): 1.184 -1.050 ----- 0.023 -0.069 0.365 RESID 29 (K): 3.397 0.474 ----- -0.838 0.677 -0.151 RESID 30 (V): -0.606 -0.285 ----- 1.503 -0.893 0.354 RESID 31 (L): -0.428 -0.099 ----- -0.425 -0.616 0.176 RESID 32 (T): 0.912 ----- ----- -0.784 2.076 0.137 RESID 33 (P): ----- -0.391 ----- 0.588 0.237 ----- RESID 34 (G): -2.247 ----- ----- 0.167 ----- 0.663 RESID 35 (D): -1.629 -0.073 ----- -2.809 -1.887 -0.057 RESID 36 (G): 0.478 ----- ----- -0.729 ----- 0.216 RESID 37 (V): -1.203 0.363 ----- -0.969 4.066 1.051 RESID 38 (T): 13.421 -0.096 ----- 1.799 -3.118 3.108 RESID 39 (K): -0.211 ----- ----- -0.614 0.661 -0.057 RESID 40 (P): ----- ----- ----- -0.669 1.641 ----- RESID 41 (Q): -3.647 -0.071 ----- -0.706 2.294 0.540 RESID 42 (A): -2.521 -0.261 ----- 0.819 -1.241 -0.050 RESID 43 (G): -0.026 ----- ----- 0.397 ----- 0.169 RESID 44 (K): -1.948 0.239 ----- -1.614 0.541 0.443 RESID 45 (K): -1.321 0.192 ----- 0.035 1.020 -0.109 RESID 46 (V): -6.238 0.144 ----- -0.657 -0.461 -0.196 RESID 47 (T): -6.041 0.153 ----- -0.454 1.197 -0.382 RESID 48 (V): -3.212 0.508 ----- -0.884 -0.042 0.553 RESID 49 (H): 0.436 0.698 ----- -0.446 1.762 0.204 RESID 50 (Y): -4.567 0.747 ----- 0.266 1.948 1.225 RESID 51 (D): -1.339 0.127 ----- 1.111 0.760 0.137 RESID 52 (G): 0.437 ----- ----- 0.525 ----- 0.872 RESID 53 (R): 3.892 0.631 ----- -1.559 0.347 1.041 RESID 54 (F): -2.969 -0.683 ----- 0.839 -1.237 -0.450 RESID 55 (P): ----- 0.013 ----- 1.024 0.010 ----- RESID 56 (D): -4.330 -0.073 ----- -1.155 -1.002 -0.376 RESID 57 (G): 0.963 ----- ----- 0.334 ----- 0.589 RESID 58 (K): -0.461 -0.029 ----- 0.185 -0.156 -0.156 RESID 59 (Q): 3.984 -0.209 ----- 1.610 0.024 0.467 RESID 60 (F): 2.687 0.368 ----- -2.330 1.101 -0.030 RESID 61 (D): 0.705 ----- ----- 0.803 0.813 -0.016 RESID 62 (S): -2.473 ----- ----- -0.749 1.757 -0.508 RESID 63 (S): -1.586 -0.260 ----- 0.486 -1.911 -0.798 RESID 64 (R): 2.920 -0.829 ----- 0.785 -0.588 0.833 RESID 65 (S): -0.815 -0.100 ----- 0.009 -0.453 -0.193 RESID 66 (R): -0.566 0.132 ----- 0.785 1.392 -0.317 RESID 67 (G): -2.237 ----- ----- 0.022 ----- -0.031 RESID 68 (K): -3.719 0.481 ----- 0.033 1.796 -0.226 RESID 69 (P): ----- -0.273 ----- 0.565 -0.283 ----- RESID 70 (F): 2.219 0.024 ----- 0.116 -0.334 0.247 RESID 71 (Q): 7.793 0.147 ----- -1.411 -0.165 -0.586 RESID 72 (F): -0.267 -0.294 ----- -1.504 0.117 -0.923 RESID 73 (T): -0.067 -0.490 ----- -0.987 -1.462 0.257 RESID 74 (L): 3.561 0.125 ----- 1.347 -0.867 -0.076 RESID 75 (G): 3.355 ----- ----- 0.855 ----- 0.574 RESID 76 (A): -0.763 -0.249 ----- 0.370 -1.056 -0.022 RESID 77 (G): 3.258 ----- ----- 0.854 ----- 0.157 RESID 78 (E): -1.342 -0.198 ----- -0.106 0.413 0.968 RESID 79 (V): -4.718 -0.100 ----- -2.564 1.472 -0.634 RESID 80 (I): -3.415 -0.208 ----- 0.403 -0.084 -0.577 RESID 81 (K): -2.113 0.117 ----- 0.706 1.142 0.196 RESID 82 (G): -5.526 ----- ----- 0.021 ----- 1.610 RESID 83 (W): -2.745 -0.566 ----- 1.809 0.468 -0.085 RESID 84 (D): 0.698 -0.560 ----- 0.351 -0.126 -1.366 RESID 85 (Q): -4.045 -0.150 ----- -0.179 -0.023 0.029 RESID 86 (G): -2.689 ----- ----- 0.725 ----- -0.145 RESID 87 (V): 3.978 -0.344 ----- 2.277 -2.150 0.824 RESID 88 (A): -6.031 -0.131 ----- -0.537 0.187 -1.154 RESID 89 (T): -6.894 0.303 ----- 0.007 2.258 -0.464 RESID 90 (M): 4.310 ----- ----- 1.733 0.492 0.125 RESID 91 (T): -4.047 0.485 ----- 0.192 -0.238 -1.081 RESID 92 (L): 0.200 -0.338 ----- 2.199 0.380 -0.111 RESID 93 (G): 3.504 ----- ----- -0.636 ----- -0.378 RESID 94 (E): 3.486 -0.629 ----- 1.441 -0.033 1.070 RESID 95 (K): -1.079 0.281 ----- -0.344 -0.685 -0.054 RESID 96 (A): -0.277 -0.014 ----- -0.109 0.778 0.317 RESID 97 (L): -1.240 0.436 ----- -1.200 1.926 0.430 RESID 98 (F): -3.193 0.138 ----- 1.692 -1.441 0.563 RESID 99 (T): -2.325 ----- ----- 0.908 -0.015 0.600 RESID 100 (I): -1.251 ----- ----- 2.023 2.174 1.180 RESID 101 (P): ----- ----- ----- -0.389 0.874 ----- RESID 102 (Y): -4.485 0.437 ----- 0.142 -0.289 0.291 RESID 103 (Q): 6.820 -0.032 ----- 2.348 -0.336 1.452 RESID 104 (L): -2.055 -0.013 ----- -0.912 1.388 0.378 RESID 105 (A): 5.059 0.030 ----- -0.699 -1.073 0.424 RESID 106 (Y): 3.623 0.432 ----- -0.177 -0.292 0.792 RESID 107 (G): -1.995 ----- ----- 0.690 ----- 0.791 RESID 108 (E): ----- -0.737 ----- -0.070 -0.133 ----- RESID 109 (R): -0.401 -0.110 ----- 2.054 -0.727 1.139 RESID 110 (G): 23.233 ----- ----- -0.695 ----- -0.637 RESID 111 (Y): 1.437 ----- ----- -4.463 0.280 0.690 RESID 113 (P): ----- ----- ----- -0.979 2.571 ----- RESID 114 (V): 6.044 -0.097 ----- 1.255 0.767 -0.061 RESID 115 (I): -1.882 ----- ----- -1.003 0.042 -0.241 RESID 117 (P): ----- -0.620 ----- -0.391 0.858 ----- RESID 118 (K): 0.163 -0.543 ----- 0.936 -0.174 -0.946 RESID 119 (A): -0.686 0.048 ----- 0.832 1.041 0.107 RESID 120 (T): 0.735 ----- ----- -0.406 0.081 0.037 RESID 121 (L): -2.805 ----- ----- -0.115 -0.262 -0.326 RESID 122 (V): 0.183 0.980 ----- -1.244 0.422 0.396 RESID 123 (F): -2.233 0.216 ----- -0.924 0.789 0.306 RESID 124 (E): 1.285 1.186 ----- -1.035 1.443 0.245 RESID 125 (V): 7.938 ----- ----- 0.638 2.205 0.434 RESID 126 (E): 1.653 0.466 ----- -0.955 0.001 0.683 RESID 127 (L): -0.679 ----- ----- 1.199 -1.071 -0.220 RESID 128 (L): 0.216 -0.090 ----- 0.652 1.546 -0.100 RESID 129 (A): 0.374 -0.059 ----- 1.154 -1.276 -0.124 DATA CS_STAT_INFO N RMS: 4.003 ppm Count: 110 Average Difference: 0.105 +/- 4.020 ppm DATA CS_STAT_INFO HA RMS: 0.453 ppm Count: 113 Average Difference: -0.022 +/- 0.454 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.266 ppm Count: 120 Average Difference: -0.079 +/- 1.269 ppm DATA CS_STAT_INFO CB RMS: 1.276 ppm Count: 104 Average Difference: -0.300 +/- 1.246 ppm DATA CS_STAT_INFO HN RMS: 0.720 ppm Count: 110 Average Difference: -0.112 +/- 0.714 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 8 (H): CA 54.700 54.700 55.539 -0.839 RESID 8 (H): CB 31.200 31.200 32.046 -0.846 RESID 9 (M): N 120.000 120.000 124.184 -4.184 RESID 9 (M): HA 4.280 4.280 4.199 0.081 RESID 9 (M): CA 55.500 55.500 55.328 0.172 RESID 9 (M): CB 32.500 32.500 31.432 1.068 RESID 9 (M): H 8.110 8.110 8.001 0.109 RESID 10 (G): N 109.800 109.800 113.300 -3.500 RESID 10 (G): CA 45.300 45.300 44.916 0.384 RESID 10 (G): H 8.440 8.440 8.445 -0.005 RESID 11 (T): N 113.600 113.600 112.328 1.272 RESID 11 (T): HA 4.330 4.330 4.355 -0.025 RESID 11 (T): CA 62.000 62.000 61.911 0.089 RESID 11 (T): CB 69.900 69.900 69.926 -0.026 RESID 11 (T): H 8.070 8.070 7.815 0.255 RESID 12 (L): N 124.200 124.200 122.955 1.245 RESID 12 (L): HA 4.320 4.320 4.623 -0.303 RESID 12 (L): CA 55.500 55.500 54.533 0.967 RESID 12 (L): CB 42.100 42.100 42.619 -0.519 RESID 12 (L): H 8.380 8.380 8.354 0.026 RESID 13 (E): N 121.600 121.600 121.993 -0.393 RESID 13 (E): HA 4.200 4.200 4.183 0.017 RESID 13 (E): CA 56.900 56.900 56.870 0.030 RESID 13 (E): CB 30.000 30.000 29.948 0.052 RESID 13 (E): H 8.430 8.430 8.603 -0.173 RESID 14 (A): N 124.400 124.400 123.937 0.463 RESID 14 (A): HA 4.270 4.270 4.534 -0.264 RESID 14 (A): CA 52.700 52.700 51.345 1.355 RESID 14 (A): CB 19.100 19.100 20.773 -1.673 RESID 14 (A): H 8.290 8.290 8.447 -0.157 RESID 15 (Q): N 119.100 119.100 121.597 -2.497 RESID 15 (Q): HA 4.390 4.390 4.192 0.198 RESID 15 (Q): CA 56.000 56.000 56.580 -0.580 RESID 15 (Q): CB 29.400 29.400 28.202 1.198 RESID 15 (Q): H 8.370 8.370 8.576 -0.206 RESID 16 (T): N 114.900 114.900 118.365 -3.465 RESID 16 (T): CA 62.100 62.100 62.895 -0.795 RESID 16 (T): CB 69.800 69.800 69.127 0.673 RESID 16 (T): H 8.200 8.200 8.483 -0.283 RESID 17 (Q): N 122.200 122.200 119.908 2.292 RESID 17 (Q): HA 4.430 4.430 4.603 -0.173 RESID 17 (Q): CA 55.600 55.600 55.166 0.434 RESID 17 (Q): CB 29.700 29.700 31.339 -1.639 RESID 17 (Q): H 8.420 8.420 7.459 0.961 RESID 18 (G): N 110.100 110.100 110.833 -0.733 RESID 18 (G): CA 44.600 44.600 45.578 -0.978 RESID 18 (G): H 8.360 8.360 8.811 -0.451 RESID 19 (P): HA 4.440 4.440 4.456 -0.016 RESID 19 (P): CA 63.600 63.600 62.351 1.249 RESID 19 (P): CB 32.000 32.000 30.489 1.511 RESID 20 (G): N 109.400 109.400 108.383 1.017 RESID 20 (G): CA 45.300 45.300 45.249 0.051 RESID 20 (G): H 8.630 8.630 7.812 0.818 RESID 21 (S): N 115.400 115.400 114.783 0.617 RESID 21 (S): CA 63.800 63.800 58.642 5.158 RESID 21 (S): CB 69.800 69.800 62.203 7.597 RESID 21 (S): H 4.180 4.180 8.404 -4.224 RESID 22 (M): N 121.900 121.900 117.604 4.296 RESID 22 (M): CA 55.500 55.500 56.379 -0.879 RESID 22 (M): CB 32.800 32.800 33.782 -0.982 RESID 22 (M): H 8.440 8.440 8.801 -0.361 RESID 23 (S): N 116.600 116.600 117.924 -1.324 RESID 23 (S): HA 4.400 4.400 4.796 -0.396 RESID 23 (S): CA 58.300 58.300 57.307 0.993 RESID 23 (S): CB 63.700 63.700 64.805 -1.105 RESID 23 (S): H 8.290 8.290 8.109 0.181 RESID 24 (A): N 125.700 125.700 124.269 1.431 RESID 24 (A): HA 4.290 4.290 4.313 -0.023 RESID 24 (A): CA 52.100 52.100 51.382 0.718 RESID 24 (A): CB 19.300 19.300 18.698 0.602 RESID 24 (A): H 8.200 8.200 8.393 -0.193 RESID 25 (Q): N 118.300 118.300 122.269 -3.969 RESID 25 (Q): HA 4.510 4.510 4.535 -0.025 RESID 25 (Q): CA 54.200 54.200 54.564 -0.364 RESID 25 (Q): CB 31.300 31.300 30.789 0.511 RESID 25 (Q): H 8.280 8.280 8.458 -0.178 RESID 26 (L): N 122.100 122.100 125.028 -2.928 RESID 26 (L): HA 4.460 4.460 4.521 -0.061 RESID 26 (L): CA 55.300 55.300 54.212 1.088 RESID 26 (L): CB 43.500 43.500 43.549 -0.049 RESID 26 (L): H 8.480 8.480 8.482 -0.002 RESID 27 (E): N 125.300 125.300 126.277 -0.977 RESID 27 (E): CA 55.300 55.300 55.296 0.004 RESID 27 (E): CB 32.400 32.400 31.640 0.760 RESID 27 (E): H 8.240 8.240 8.275 -0.035 RESID 28 (K): N 125.000 125.000 124.400 0.600 RESID 28 (K): HA 4.610 4.610 4.371 0.239 RESID 28 (K): CA 54.500 54.500 55.319 -0.819 RESID 28 (K): CB 35.700 35.700 32.493 3.207 RESID 28 (K): H 8.810 8.810 8.464 0.346 RESID 29 (K): N 128.100 128.100 126.552 1.548 RESID 29 (K): HA 5.030 5.030 4.521 0.509 RESID 29 (K): CA 55.000 55.000 54.952 0.048 RESID 29 (K): CB 36.200 36.200 34.284 1.916 RESID 29 (K): H 8.850 8.850 8.715 0.135 RESID 30 (V): N 127.200 127.200 127.365 -0.165 RESID 30 (V): HA 3.660 3.660 3.978 -0.318 RESID 30 (V): CA 64.800 64.800 63.513 1.287 RESID 30 (V): CB 31.600 31.600 31.917 -0.317 RESID 30 (V): H 9.170 9.170 8.838 0.332 RESID 31 (L): N 129.800 129.800 130.343 -0.543 RESID 31 (L): HA 4.440 4.440 4.658 -0.218 RESID 31 (L): CA 56.000 56.000 55.949 0.051 RESID 31 (L): CB 41.800 41.800 43.854 -2.054 RESID 31 (L): H 9.020 9.020 8.920 0.100 RESID 32 (T): N 115.700 115.700 115.531 0.169 RESID 32 (T): CA 59.300 59.300 60.333 -1.033 RESID 32 (T): CB 72.500 72.500 70.604 1.896 RESID 32 (T): H 8.220 8.220 8.120 0.100 RESID 33 (P): HA 4.290 4.290 4.793 -0.503 RESID 33 (P): CA 63.000 63.000 62.321 0.680 RESID 33 (P): CB 32.400 32.400 32.303 0.097 RESID 34 (G): N 109.400 109.400 110.435 -1.035 RESID 34 (G): CA 44.200 44.200 43.720 0.480 RESID 34 (G): H 9.010 9.010 8.350 0.660 RESID 35 (D): N 119.400 119.400 120.445 -1.045 RESID 35 (D): HA 4.330 4.330 4.417 -0.087 RESID 35 (D): CA 54.700 54.700 56.927 -2.227 RESID 35 (D): CB 39.400 39.400 41.592 -2.192 RESID 35 (D): H 8.370 8.370 8.280 0.090 RESID 36 (G): N 107.900 107.900 107.451 0.449 RESID 36 (G): CA 46.000 46.000 46.457 -0.457 RESID 36 (G): H 8.750 8.750 8.442 0.308 RESID 37 (V): N 116.200 116.200 116.785 -0.585 RESID 37 (V): HA 4.500 4.500 3.977 0.523 RESID 37 (V): CA 62.500 62.500 63.452 -0.952 RESID 37 (V): CB 35.900 35.900 31.260 4.640 RESID 37 (V): H 8.590 8.590 7.806 0.784 RESID 38 (T): N 126.400 126.400 113.185 13.215 RESID 38 (T): HA 4.210 4.210 4.186 0.024 RESID 38 (T): CA 63.300 63.300 61.866 1.434 RESID 38 (T): CB 65.800 65.800 68.761 -2.961 RESID 38 (T): H 10.650 10.650 7.645 3.005 RESID 39 (K): N 127.000 127.000 127.445 -0.445 RESID 39 (K): CA 53.400 53.400 53.339 0.061 RESID 39 (K): CB 33.200 33.200 32.532 0.668 RESID 39 (K): H 8.390 8.390 8.530 -0.140 RESID 40 (P): CA 62.200 62.200 62.425 -0.225 RESID 40 (P): CB 33.300 33.300 33.777 -0.477 RESID 41 (Q): N 120.900 120.900 116.015 4.885 RESID 41 (Q): HA 4.460 4.460 4.518 -0.058 RESID 41 (Q): CA 53.700 53.700 54.600 -0.900 RESID 41 (Q): CB 31.500 31.500 30.431 1.069 RESID 41 (Q): H 8.750 8.750 8.065 0.685 RESID 42 (A): N 125.700 125.700 122.439 3.261 RESID 42 (A): HA 3.780 3.780 4.151 -0.371 RESID 42 (A): CA 53.400 53.400 52.178 1.222 RESID 42 (A): CB 17.800 17.800 19.046 -1.246 RESID 42 (A): H 8.550 8.550 8.364 0.186 RESID 43 (G): N 109.700 109.700 106.486 3.214 RESID 43 (G): CA 45.200 45.200 45.149 0.051 RESID 43 (G): H 8.970 8.970 8.663 0.307 RESID 44 (K): N 120.300 120.300 120.223 0.077 RESID 44 (K): HA 4.670 4.670 4.560 0.110 RESID 44 (K): CA 53.800 53.800 53.792 0.008 RESID 44 (K): CB 34.100 34.100 34.676 -0.577 RESID 44 (K): H 7.920 7.920 7.665 0.255 RESID 45 (K): N 120.800 120.800 122.821 -2.021 RESID 45 (K): HA 4.520 4.520 4.354 0.166 RESID 45 (K): CA 56.300 56.300 55.971 0.329 RESID 45 (K): CB 32.900 32.900 31.987 0.913 RESID 45 (K): H 8.340 8.340 8.528 -0.188 RESID 46 (V): N 117.600 117.600 123.448 -5.848 RESID 46 (V): HA 4.560 4.560 4.451 0.109 RESID 46 (V): CA 58.900 58.900 59.722 -0.822 RESID 46 (V): CB 33.900 33.900 33.862 0.038 RESID 46 (V): H 8.560 8.560 8.699 -0.139 RESID 47 (T): N 115.600 115.600 122.538 -6.938 RESID 47 (T): HA 5.100 5.100 4.744 0.356 RESID 47 (T): CA 61.600 61.600 62.804 -1.204 RESID 47 (T): CB 69.800 69.800 68.644 1.157 RESID 47 (T): H 8.130 8.130 8.530 -0.400 RESID 48 (V): N 118.100 118.100 122.416 -4.316 RESID 48 (V): HA 5.790 5.790 5.274 0.516 RESID 48 (V): CA 58.000 58.000 58.446 -0.446 RESID 48 (V): CB 35.500 35.500 35.292 0.208 RESID 48 (V): H 9.740 9.740 9.183 0.557 RESID 49 (H): N 119.000 119.000 118.023 0.977 RESID 49 (H): HA 5.810 5.810 4.784 1.026 RESID 49 (H): CA 54.600 54.600 54.341 0.259 RESID 49 (H): CB 35.600 35.600 33.478 2.122 RESID 49 (H): H 8.630 8.630 8.241 0.389 RESID 50 (Y): N 116.800 116.800 122.726 -5.926 RESID 50 (Y): HA 6.230 6.230 5.464 0.766 RESID 50 (Y): CA 56.000 56.000 55.744 0.256 RESID 50 (Y): CB 43.500 43.500 41.691 1.809 RESID 50 (Y): H 9.870 9.870 8.721 1.149 RESID 51 (D): N 120.400 120.400 120.156 0.244 RESID 51 (D): HA 4.950 4.950 4.852 0.098 RESID 51 (D): CA 54.400 54.400 53.093 1.306 RESID 51 (D): CB 44.900 44.900 44.295 0.605 RESID 51 (D): H 8.840 8.840 8.546 0.294 RESID 52 (G): N 112.500 112.500 112.021 0.479 RESID 52 (G): CA 45.300 45.300 44.704 0.596 RESID 52 (G): H 9.130 9.130 8.065 1.065 RESID 53 (R): N 125.200 125.200 122.168 3.032 RESID 53 (R): HA 5.030 5.030 4.514 0.516 RESID 53 (R): CA 53.900 53.900 55.286 -1.387 RESID 53 (R): CB 34.800 34.800 34.646 0.154 RESID 53 (R): H 9.370 9.370 8.469 0.901 RESID 54 (F): N 119.400 119.400 121.488 -2.088 RESID 54 (F): HA 4.240 4.240 4.972 -0.732 RESID 54 (F): CA 57.300 57.300 56.247 1.053 RESID 54 (F): CB 37.700 37.700 38.917 -1.218 RESID 54 (F): H 8.770 8.770 9.120 -0.350 RESID 55 (P): HA 4.280 4.280 4.262 0.018 RESID 55 (P): CA 65.700 65.700 65.009 0.691 RESID 55 (P): CB 31.800 31.800 31.318 0.482 RESID 56 (D): N 113.600 113.600 115.677 -2.077 RESID 56 (D): HA 4.470 4.470 4.550 -0.080 RESID 56 (D): CA 53.900 53.900 53.626 0.274 RESID 56 (D): CB 39.800 39.800 40.451 -0.651 RESID 56 (D): H 7.780 7.780 8.071 -0.291 RESID 57 (G): N 108.700 108.700 109.827 -1.127 RESID 57 (G): CA 44.900 44.900 44.839 0.061 RESID 57 (G): H 8.440 8.440 7.931 0.509 RESID 58 (K): N 122.800 122.800 121.860 0.940 RESID 58 (K): HA 4.250 4.250 4.320 -0.070 RESID 58 (K): CA 57.500 57.500 56.886 0.614 RESID 58 (K): CB 32.600 32.600 32.892 -0.292 RESID 58 (K): H 8.230 8.230 8.142 0.088 RESID 59 (Q): N 125.800 125.800 122.218 3.582 RESID 59 (Q): HA 4.450 4.450 4.927 -0.477 RESID 59 (Q): CA 56.300 56.300 55.279 1.022 RESID 59 (Q): CB 30.900 30.900 31.462 -0.562 RESID 59 (Q): H 8.810 8.810 8.356 0.454 RESID 60 (F): N 121.200 121.200 118.333 2.867 RESID 60 (F): HA 5.100 5.100 4.579 0.521 RESID 60 (F): CA 56.500 56.500 59.336 -2.836 RESID 60 (F): CB 40.900 40.900 39.393 1.507 RESID 60 (F): H 8.340 8.340 9.005 -0.665 RESID 61 (D): N 119.100 119.100 116.318 2.782 RESID 61 (D): CA 54.700 54.700 53.382 1.318 RESID 61 (D): CB 44.200 44.200 42.788 1.412 RESID 61 (D): H 7.030 7.030 6.707 0.323 RESID 62 (S): N 117.400 117.400 117.155 0.245 RESID 62 (S): CA 57.000 57.000 57.020 -0.020 RESID 62 (S): CB 64.800 64.800 62.620 2.180 RESID 62 (S): H 8.100 8.100 8.422 -0.322 RESID 63 (S): N 123.600 123.600 124.112 -0.512 RESID 63 (S): HA 4.200 4.200 4.150 0.050 RESID 63 (S): CA 61.300 61.300 61.542 -0.242 RESID 63 (S): CB 61.300 61.300 63.279 -1.979 RESID 63 (S): H 8.070 8.070 8.068 0.002 RESID 64 (R): N 124.000 124.000 118.583 5.417 RESID 64 (R): HA 3.620 3.620 4.074 -0.454 RESID 64 (R): CA 59.300 59.300 58.486 0.814 RESID 64 (R): CB 28.800 28.800 29.642 -0.842 RESID 64 (R): H 8.810 8.810 8.282 0.528 RESID 65 (S): N 114.600 114.600 115.325 -0.725 RESID 65 (S): HA 4.190 4.190 4.435 -0.245 RESID 65 (S): CA 60.700 60.700 59.555 1.145 RESID 65 (S): CB 62.700 62.700 62.577 0.123 RESID 65 (S): H 7.800 7.800 7.712 0.088 RESID 66 (R): N 118.000 118.000 119.851 -1.851 RESID 66 (R): HA 4.420 4.420 4.387 0.033 RESID 66 (R): CA 57.100 57.100 55.624 1.476 RESID 66 (R): CB 31.500 31.500 29.953 1.546 RESID 66 (R): H 7.110 7.110 7.408 -0.298 RESID 67 (G): N 106.700 106.700 108.169 -1.469 RESID 67 (G): CA 45.800 45.800 45.507 0.293 RESID 67 (G): H 7.800 7.800 7.862 -0.062 RESID 68 (K): N 117.600 117.600 121.311 -3.711 RESID 68 (K): HA 5.010 5.010 4.828 0.182 RESID 68 (K): CA 53.100 53.100 53.136 -0.036 RESID 68 (K): CB 34.900 34.900 33.749 1.151 RESID 68 (K): H 7.440 7.440 8.104 -0.664 RESID 69 (P): HA 4.060 4.060 4.903 -0.843 RESID 69 (P): CA 62.700 62.700 62.215 0.485 RESID 69 (P): CB 32.300 32.300 32.520 -0.220 RESID 70 (F): N 123.200 123.200 120.579 2.621 RESID 70 (F): HA 5.040 5.040 4.921 0.119 RESID 70 (F): CA 57.100 57.100 57.646 -0.546 RESID 70 (F): CB 42.900 42.900 43.361 -0.461 RESID 70 (F): H 9.180 9.180 8.995 0.185 RESID 71 (Q): N 126.000 126.000 126.121 -0.121 RESID 71 (Q): HA 5.750 5.750 5.556 0.194 RESID 71 (Q): CA 53.300 53.300 54.225 -0.925 RESID 71 (Q): CB 32.900 32.900 31.848 1.052 RESID 71 (Q): H 8.020 8.020 8.030 -0.010 RESID 72 (F): N 116.800 116.800 119.488 -2.688 RESID 72 (F): HA 4.700 4.700 4.959 -0.259 RESID 72 (F): CA 55.500 55.500 56.225 -0.725 RESID 72 (F): CB 40.900 40.900 41.520 -0.620 RESID 72 (F): H 8.110 8.110 8.931 -0.821 RESID 73 (T): N 118.800 118.800 118.676 0.124 RESID 73 (T): HA 3.960 3.960 4.412 -0.452 RESID 73 (T): CA 62.600 62.600 63.194 -0.594 RESID 73 (T): CB 67.500 67.500 68.965 -1.465 RESID 73 (T): H 9.080 9.080 9.025 0.055 RESID 74 (L): N 132.500 132.500 128.842 3.658 RESID 74 (L): HA 4.140 4.140 3.880 0.260 RESID 74 (L): CA 56.800 56.800 55.692 1.108 RESID 74 (L): CB 41.800 41.800 42.387 -0.587 RESID 74 (L): H 8.220 8.220 8.471 -0.251 RESID 75 (G): N 118.100 118.100 115.359 2.741 RESID 75 (G): CA 46.200 46.200 45.150 1.050 RESID 75 (G): H 9.850 9.850 8.960 0.890 RESID 76 (A): N 120.600 120.600 121.509 -0.909 RESID 76 (A): HA 4.500 4.500 4.764 -0.264 RESID 76 (A): CA 51.900 51.900 51.669 0.231 RESID 76 (A): CB 20.200 20.200 21.278 -1.078 RESID 76 (A): H 7.550 7.550 7.667 -0.117 RESID 77 (G): N 110.500 110.500 105.782 4.718 RESID 77 (G): CA 46.400 46.400 45.628 0.772 RESID 77 (G): H 8.790 8.790 8.656 0.134 RESID 78 (E): N 119.400 119.400 119.591 -0.191 RESID 78 (E): HA 4.150 4.150 4.245 -0.095 RESID 78 (E): CA 57.200 57.200 58.146 -0.946 RESID 78 (E): CB 30.900 30.900 30.242 0.658 RESID 78 (E): H 9.240 9.240 8.701 0.539 RESID 79 (V): N 108.600 108.600 113.119 -4.519 RESID 79 (V): HA 4.220 4.220 4.346 -0.126 RESID 79 (V): CA 57.300 57.300 59.885 -2.585 RESID 79 (V): CB 35.400 35.400 33.979 1.421 RESID 79 (V): H 6.760 6.760 7.427 -0.667 RESID 80 (I): N 111.800 111.800 114.360 -2.560 RESID 80 (I): HA 3.800 3.800 3.933 -0.133 RESID 80 (I): CA 61.800 61.800 61.501 0.299 RESID 80 (I): CB 38.000 38.000 38.262 -0.262 RESID 80 (I): H 7.300 7.300 7.719 -0.419 RESID 81 (K): N 124.700 124.700 126.554 -1.854 RESID 81 (K): HA 4.160 4.160 3.925 0.235 RESID 81 (K): CA 59.700 59.700 58.744 0.956 RESID 81 (K): CB 32.800 32.800 31.697 1.103 RESID 81 (K): H 8.880 8.880 8.729 0.151 RESID 82 (G): N 101.700 101.700 106.961 -5.261 RESID 82 (G): CA 47.300 47.300 47.169 0.131 RESID 82 (G): H 9.580 9.580 8.024 1.556 RESID 83 (W): N 119.300 119.300 121.958 -2.658 RESID 83 (W): HA 4.010 4.010 4.397 -0.387 RESID 83 (W): CA 59.300 59.300 57.132 2.168 RESID 83 (W): CB 29.100 29.100 28.577 0.523 RESID 83 (W): H 7.450 7.450 7.391 0.059 RESID 84 (D): N 120.900 120.900 120.158 0.742 RESID 84 (D): HA 4.000 4.000 4.461 -0.461 RESID 84 (D): CA 58.200 58.200 58.146 0.054 RESID 84 (D): CB 41.000 41.000 40.902 0.098 RESID 84 (D): H 7.120 7.120 8.341 -1.221 RESID 85 (Q): N 114.500 114.500 119.168 -4.668 RESID 85 (Q): HA 4.000 4.000 4.066 -0.066 RESID 85 (Q): CA 58.200 58.200 58.531 -0.331 RESID 85 (Q): CB 28.900 28.900 28.761 0.140 RESID 85 (Q): H 8.360 8.360 8.105 0.255 RESID 86 (G): N 106.300 106.300 107.829 -1.529 RESID 86 (G): CA 47.700 47.700 47.004 0.696 RESID 86 (G): H 7.960 7.960 7.873 0.087 RESID 87 (V): N 125.300 125.300 121.309 3.991 RESID 87 (V): HA 3.630 3.630 3.868 -0.238 RESID 87 (V): CA 66.400 66.400 64.577 1.823 RESID 87 (V): CB 30.300 30.300 32.074 -1.774 RESID 87 (V): H 9.090 9.090 8.120 0.970 RESID 88 (A): N 116.500 116.500 122.014 -5.514 RESID 88 (A): HA 3.990 3.990 4.124 -0.134 RESID 88 (A): CA 54.300 54.300 54.770 -0.470 RESID 88 (A): CB 18.600 18.600 18.417 0.183 RESID 88 (A): H 6.750 6.750 7.948 -1.198 RESID 89 (T): N 105.500 105.500 111.916 -6.416 RESID 89 (T): HA 4.520 4.520 4.390 0.130 RESID 89 (T): CA 62.300 62.300 62.856 -0.556 RESID 89 (T): CB 71.100 71.100 69.379 1.721 RESID 89 (T): H 7.400 7.400 8.118 -0.718 RESID 90 (M): N 122.400 122.400 119.079 3.321 RESID 90 (M): CA 56.200 56.200 55.374 0.826 RESID 90 (M): CB 36.800 36.800 35.077 1.723 RESID 90 (M): H 7.550 7.550 7.481 0.069 RESID 91 (T): N 105.200 105.200 110.710 -5.510 RESID 91 (T): HA 5.120 5.120 4.603 0.517 RESID 91 (T): CA 59.800 59.800 59.763 0.037 RESID 91 (T): CB 71.900 71.900 72.265 -0.365 RESID 91 (T): H 7.350 7.350 8.549 -1.199 RESID 92 (L): N 121.200 121.200 120.919 0.281 RESID 92 (L): HA 3.600 3.600 4.103 -0.503 RESID 92 (L): CA 58.100 58.100 55.476 2.624 RESID 92 (L): CB 43.400 43.400 42.939 0.461 RESID 92 (L): H 8.180 8.180 8.591 -0.411 RESID 93 (G): N 115.800 115.800 112.700 3.100 RESID 93 (G): CA 44.700 44.700 45.202 -0.502 RESID 93 (G): H 8.490 8.490 8.596 -0.106 RESID 94 (E): N 123.700 123.700 119.910 3.790 RESID 94 (E): HA 4.290 4.290 4.890 -0.600 RESID 94 (E): CA 56.100 56.100 54.415 1.685 RESID 94 (E): CB 33.500 33.500 33.782 -0.282 RESID 94 (E): H 8.650 8.650 7.670 0.980 RESID 95 (K): N 124.200 124.200 127.448 -3.248 RESID 95 (K): HA 5.560 5.560 4.922 0.638 RESID 95 (K): CA 54.600 54.600 55.139 -0.539 RESID 95 (K): CB 35.300 35.300 34.622 0.678 RESID 95 (K): H 8.950 8.950 8.963 -0.013 RESID 96 (A): N 129.100 129.100 130.089 -0.989 RESID 96 (A): HA 4.990 4.990 4.942 0.048 RESID 96 (A): CA 50.500 50.500 50.163 0.337 RESID 96 (A): CB 23.900 23.900 22.279 1.621 RESID 96 (A): H 9.530 9.530 9.369 0.161 RESID 97 (L): N 122.200 122.200 125.526 -3.326 RESID 97 (L): HA 5.180 5.180 4.717 0.463 RESID 97 (L): CA 53.000 53.000 54.061 -1.061 RESID 97 (L): CB 45.800 45.800 42.926 2.874 RESID 97 (L): H 9.100 9.100 8.927 0.173 RESID 98 (F): N 125.800 125.800 129.174 -3.374 RESID 98 (F): HA 5.700 5.700 5.677 0.023 RESID 98 (F): CA 56.500 56.500 55.556 0.944 RESID 98 (F): CB 42.300 42.300 43.295 -0.995 RESID 98 (F): H 9.940 9.940 9.395 0.545 RESID 99 (T): N 121.600 121.600 125.643 -4.043 RESID 99 (T): CA 63.500 63.500 62.709 0.791 RESID 99 (T): CB 68.600 68.600 68.788 -0.188 RESID 99 (T): H 9.100 9.100 8.559 0.541 RESID 100 (I): N 127.400 127.400 128.805 -1.405 RESID 100 (I): CA 58.700 58.700 57.193 1.507 RESID 100 (I): CB 39.400 39.400 37.024 2.376 RESID 100 (I): H 9.880 9.880 9.158 0.722 RESID 101 (P): CA 62.200 62.200 62.658 -0.458 RESID 101 (P): CB 32.500 32.500 31.648 0.852 RESID 102 (Y): N 118.100 118.100 121.952 -3.852 RESID 102 (Y): HA 4.470 4.470 4.021 0.449 RESID 102 (Y): CA 61.100 61.100 60.669 0.431 RESID 102 (Y): CB 37.000 37.000 37.319 -0.319 RESID 102 (Y): H 8.450 8.450 8.335 0.115 RESID 103 (Q): N 123.800 123.800 116.320 7.480 RESID 103 (Q): HA 4.050 4.050 4.133 -0.083 RESID 103 (Q): CA 59.500 59.500 56.831 2.669 RESID 103 (Q): CB 27.300 27.300 27.865 -0.565 RESID 103 (Q): H 9.080 9.080 7.701 1.379 RESID 104 (L): N 116.800 116.800 119.765 -2.965 RESID 104 (L): HA 4.520 4.520 4.501 0.019 RESID 104 (L): CA 53.100 53.100 54.163 -1.063 RESID 104 (L): CB 43.400 43.400 41.858 1.542 RESID 104 (L): H 7.790 7.790 7.668 0.122 RESID 105 (A): N 125.400 125.400 120.945 4.455 RESID 105 (A): HA 4.470 4.470 4.440 0.030 RESID 105 (A): CA 51.000 51.000 52.000 -1.000 RESID 105 (A): CB 18.900 18.900 19.781 -0.881 RESID 105 (A): H 7.780 7.780 7.304 0.476 RESID 106 (Y): N 122.000 122.000 117.735 4.265 RESID 106 (Y): HA 4.610 4.610 4.495 0.115 RESID 106 (Y): CA 59.300 59.300 57.941 1.359 RESID 106 (Y): CB 37.400 37.400 37.804 -0.404 RESID 106 (Y): H 9.430 9.430 8.628 0.802 RESID 107 (G): N 105.500 105.500 109.583 -4.083 RESID 107 (G): CA 46.500 46.500 46.635 -0.135 RESID 107 (G): H 8.490 8.490 8.394 0.096 RESID 108 (E): HA 3.510 3.510 3.934 -0.424 RESID 108 (E): CA 59.500 59.500 58.909 0.591 RESID 108 (E): CB 29.600 29.600 29.200 0.400 RESID 109 (R): N 115.900 115.900 121.377 -5.477 RESID 109 (R): HA 4.180 4.180 4.194 -0.014 RESID 109 (R): CA 57.400 57.400 56.166 1.234 RESID 109 (R): CB 30.700 30.700 31.755 -1.055 RESID 109 (R): H 8.840 8.840 7.693 1.147 RESID 110 (G): N 130.700 130.700 106.239 24.461 RESID 110 (G): CA 44.800 44.800 45.050 -0.250 RESID 110 (G): H 7.140 7.140 8.107 -0.967 RESID 111 (Y): N 119.700 119.700 123.325 -3.625 RESID 111 (Y): CA 54.500 54.500 59.295 -4.795 RESID 111 (Y): CB 38.600 38.600 38.949 -0.349 RESID 111 (Y): H 8.570 8.570 8.774 -0.204 RESID 113 (P): CA 63.800 63.800 64.646 -0.846 RESID 113 (P): CB 34.300 34.300 31.567 2.733 RESID 114 (V): N 122.900 122.900 111.970 10.930 RESID 114 (V): HA 3.850 3.850 4.179 -0.329 RESID 114 (V): CA 65.600 65.600 62.998 2.602 RESID 114 (V): CB 33.000 33.000 32.347 0.653 RESID 114 (V): H 7.870 7.870 7.906 -0.036 RESID 115 (I): N 118.100 118.100 123.768 -5.668 RESID 115 (I): CA 56.300 56.300 57.389 -1.089 RESID 115 (I): CB 37.700 37.700 37.920 -0.220 RESID 115 (I): H 7.550 7.550 7.851 -0.301 RESID 117 (P): HA 3.620 3.620 4.235 -0.615 RESID 117 (P): CA 63.400 63.400 63.374 0.026 RESID 117 (P): CB 32.800 32.800 31.896 0.904 RESID 118 (K): N 115.100 115.100 116.674 -1.574 RESID 118 (K): HA 2.580 2.580 2.931 -0.351 RESID 118 (K): CA 57.900 57.900 56.722 1.178 RESID 118 (K): CB 29.700 29.700 29.884 -0.184 RESID 118 (K): H 7.330 7.330 8.137 -0.807 RESID 119 (A): N 121.900 121.900 122.074 -0.174 RESID 119 (A): HA 4.450 4.450 4.351 0.099 RESID 119 (A): CA 52.700 52.700 51.785 0.915 RESID 119 (A): CB 20.100 20.100 19.105 0.996 RESID 119 (A): H 7.900 7.900 7.751 0.149 RESID 120 (T): N 121.800 121.800 121.246 0.554 RESID 120 (T): CA 63.100 63.100 64.043 -0.943 RESID 120 (T): CB 69.800 69.800 69.352 0.448 RESID 120 (T): H 8.170 8.170 8.158 0.012 RESID 121 (L): N 124.200 124.200 128.694 -4.494 RESID 121 (L): CA 53.100 53.100 52.844 0.256 RESID 121 (L): CB 46.300 46.300 46.145 0.155 RESID 121 (L): H 8.640 8.640 8.965 -0.325 RESID 122 (V): N 122.200 122.200 123.514 -1.314 RESID 122 (V): HA 5.290 5.290 4.460 0.830 RESID 122 (V): CA 60.700 60.700 62.081 -1.381 RESID 122 (V): CB 33.300 33.300 32.644 0.656 RESID 122 (V): H 8.860 8.860 8.471 0.389 RESID 123 (F): N 122.900 122.900 126.115 -3.215 RESID 123 (F): HA 5.400 5.400 5.407 -0.007 RESID 123 (F): CA 55.400 55.400 56.257 -0.857 RESID 123 (F): CB 44.000 44.000 43.426 0.574 RESID 123 (F): H 9.620 9.620 9.369 0.251 RESID 124 (E): N 125.500 125.500 124.771 0.729 RESID 124 (E): HA 5.900 5.900 4.681 1.219 RESID 124 (E): CA 55.600 55.600 56.756 -1.156 RESID 124 (E): CB 31.800 31.800 29.881 1.919 RESID 124 (E): H 9.180 9.180 8.959 0.221 RESID 125 (V): N 128.100 128.100 121.920 6.180 RESID 125 (V): CA 61.300 61.300 60.652 0.648 RESID 125 (V): CB 35.800 35.800 33.388 2.412 RESID 125 (V): H 9.600 9.600 9.104 0.496 RESID 126 (E): N 128.500 128.500 127.455 1.045 RESID 126 (E): HA 5.630 5.630 5.192 0.438 RESID 126 (E): CA 53.500 53.500 54.250 -0.750 RESID 126 (E): CB 34.000 34.000 34.117 -0.117 RESID 126 (E): H 9.420 9.420 8.755 0.665 RESID 127 (L): N 127.900 127.900 128.720 -0.820 RESID 127 (L): CA 55.100 55.100 53.964 1.136 RESID 127 (L): CB 41.400 41.400 42.251 -0.851 RESID 127 (L): H 8.720 8.720 8.889 -0.169 RESID 128 (L): N 128.700 128.700 128.251 0.449 RESID 128 (L): HA 4.400 4.400 4.491 -0.091 RESID 128 (L): CA 55.900 55.900 55.453 0.447 RESID 128 (L): CB 43.700 43.700 42.073 1.627 RESID 128 (L): H 8.690 8.690 8.887 -0.197 RESID 129 (A): N 118.600 118.600 117.796 0.804 RESID 129 (A): HA 4.460 4.460 4.603 -0.143 RESID 129 (A): CA 52.800 52.800 51.873 0.927 RESID 129 (A): CB 21.100 21.100 21.914 -0.814 RESID 129 (A): H 7.810 7.810 7.777 0.033 N HA C CA CB H RESID 9 (M): -4.184 0.081 ----- 0.172 1.068 0.109 RESID 10 (G): -3.500 ----- ----- 0.384 ----- -0.005 RESID 11 (T): 1.272 -0.025 ----- 0.089 -0.026 0.255 RESID 12 (L): 1.245 -0.303 ----- 0.967 -0.519 0.026 RESID 13 (E): -0.393 0.017 ----- 0.030 0.052 -0.173 RESID 14 (A): 0.463 -0.264 ----- 1.355 -1.673 -0.157 RESID 15 (Q): -2.497 0.198 ----- -0.580 1.198 -0.206 RESID 16 (T): -3.465 ----- ----- -0.795 0.673 -0.283 RESID 17 (Q): 2.292 -0.173 ----- 0.434 -1.639 0.961 RESID 18 (G): -0.733 ----- ----- -0.978 ----- -0.451 RESID 19 (P): ----- -0.016 ----- 1.249 1.511 ----- RESID 20 (G): 1.017 ----- ----- 0.051 ----- 0.818 RESID 21 (S): 0.617 ----- ----- 5.158 7.597 -4.224 RESID 22 (M): 4.296 ----- ----- -0.879 -0.982 -0.361 RESID 23 (S): -1.324 -0.396 ----- 0.993 -1.105 0.181 RESID 24 (A): 1.431 -0.023 ----- 0.718 0.602 -0.193 RESID 25 (Q): -3.969 -0.025 ----- -0.364 0.511 -0.178 RESID 26 (L): -2.928 -0.061 ----- 1.088 -0.049 -0.002 RESID 27 (E): -0.977 ----- ----- 0.004 0.760 -0.035 RESID 28 (K): 0.600 0.239 ----- -0.819 3.207 0.346 RESID 29 (K): 1.548 0.509 ----- 0.048 1.916 0.135 RESID 30 (V): -0.165 -0.318 ----- 1.287 -0.317 0.332 RESID 31 (L): -0.543 -0.218 ----- 0.051 -2.054 0.100 RESID 32 (T): 0.169 ----- ----- -1.033 1.896 0.100 RESID 33 (P): ----- -0.503 ----- 0.680 0.097 ----- RESID 34 (G): -1.035 ----- ----- 0.480 ----- 0.660 RESID 35 (D): -1.045 -0.087 ----- -2.227 -2.192 0.090 RESID 36 (G): 0.449 ----- ----- -0.457 ----- 0.308 RESID 37 (V): -0.585 0.523 ----- -0.952 4.640 0.784 RESID 38 (T): 13.215 0.024 ----- 1.434 -2.961 3.005 RESID 39 (K): -0.445 ----- ----- 0.061 0.668 -0.140 RESID 40 (P): ----- ----- ----- -0.225 -0.477 ----- RESID 41 (Q): 4.885 -0.058 ----- -0.900 1.069 0.685 RESID 42 (A): 3.261 -0.371 ----- 1.222 -1.246 0.186 RESID 43 (G): 3.214 ----- ----- 0.051 ----- 0.307 RESID 44 (K): 0.077 0.110 ----- 0.008 -0.577 0.255 RESID 45 (K): -2.021 0.166 ----- 0.329 0.913 -0.188 RESID 46 (V): -5.848 0.109 ----- -0.822 0.038 -0.139 RESID 47 (T): -6.938 0.356 ----- -1.204 1.157 -0.400 RESID 48 (V): -4.316 0.516 ----- -0.446 0.208 0.557 RESID 49 (H): 0.977 1.026 ----- 0.259 2.122 0.389 RESID 50 (Y): -5.926 0.766 ----- 0.256 1.809 1.149 RESID 51 (D): 0.244 0.098 ----- 1.306 0.605 0.294 RESID 52 (G): 0.479 ----- ----- 0.596 ----- 1.065 RESID 53 (R): 3.032 0.516 ----- -1.387 0.154 0.901 RESID 54 (F): -2.088 -0.732 ----- 1.053 -1.218 -0.350 RESID 55 (P): ----- 0.018 ----- 0.691 0.482 ----- RESID 56 (D): -2.077 -0.080 ----- 0.274 -0.651 -0.291 RESID 57 (G): -1.127 ----- ----- 0.061 ----- 0.509 RESID 58 (K): 0.940 -0.070 ----- 0.614 -0.292 0.088 RESID 59 (Q): 3.582 -0.477 ----- 1.022 -0.562 0.454 RESID 60 (F): 2.867 0.521 ----- -2.836 1.507 -0.665 RESID 61 (D): 2.782 ----- ----- 1.318 1.412 0.323 RESID 62 (S): 0.245 ----- ----- -0.020 2.180 -0.322 RESID 63 (S): -0.512 0.050 ----- -0.242 -1.979 0.002 RESID 64 (R): 5.417 -0.454 ----- 0.814 -0.842 0.528 RESID 65 (S): -0.725 -0.245 ----- 1.145 0.123 0.088 RESID 66 (R): -1.851 0.033 ----- 1.476 1.546 -0.298 RESID 67 (G): -1.469 ----- ----- 0.293 ----- -0.062 RESID 68 (K): -3.711 0.182 ----- -0.036 1.151 -0.664 RESID 69 (P): ----- -0.843 ----- 0.485 -0.220 ----- RESID 70 (F): 2.621 0.119 ----- -0.546 -0.461 0.185 RESID 71 (Q): -0.121 0.194 ----- -0.925 1.052 -0.010 RESID 72 (F): -2.688 -0.259 ----- -0.725 -0.620 -0.821 RESID 73 (T): 0.124 -0.452 ----- -0.594 -1.465 0.055 RESID 74 (L): 3.658 0.260 ----- 1.108 -0.587 -0.251 RESID 75 (G): 2.741 ----- ----- 1.050 ----- 0.890 RESID 76 (A): -0.909 -0.264 ----- 0.231 -1.078 -0.117 RESID 77 (G): 4.718 ----- ----- 0.772 ----- 0.134 RESID 78 (E): -0.191 -0.095 ----- -0.946 0.658 0.539 RESID 79 (V): -4.519 -0.126 ----- -2.585 1.421 -0.667 RESID 80 (I): -2.560 -0.133 ----- 0.299 -0.262 -0.419 RESID 81 (K): -1.854 0.235 ----- 0.956 1.103 0.151 RESID 82 (G): -5.261 ----- ----- 0.131 ----- 1.556 RESID 83 (W): -2.658 -0.387 ----- 2.168 0.523 0.059 RESID 84 (D): 0.742 -0.461 ----- 0.054 0.098 -1.221 RESID 85 (Q): -4.668 -0.066 ----- -0.331 0.140 0.255 RESID 86 (G): -1.529 ----- ----- 0.696 ----- 0.087 RESID 87 (V): 3.991 -0.238 ----- 1.823 -1.774 0.970 RESID 88 (A): -5.514 -0.134 ----- -0.470 0.183 -1.198 RESID 89 (T): -6.416 0.130 ----- -0.556 1.721 -0.718 RESID 90 (M): 3.321 ----- ----- 0.826 1.723 0.069 RESID 91 (T): -5.510 0.517 ----- 0.037 -0.365 -1.199 RESID 92 (L): 0.281 -0.503 ----- 2.624 0.461 -0.411 RESID 93 (G): 3.100 ----- ----- -0.502 ----- -0.106 RESID 94 (E): 3.790 -0.600 ----- 1.685 -0.282 0.980 RESID 95 (K): -3.248 0.638 ----- -0.539 0.678 -0.013 RESID 96 (A): -0.989 0.048 ----- 0.337 1.621 0.161 RESID 97 (L): -3.326 0.463 ----- -1.061 2.874 0.173 RESID 98 (F): -3.374 0.023 ----- 0.944 -0.995 0.545 RESID 99 (T): -4.043 ----- ----- 0.791 -0.188 0.541 RESID 100 (I): -1.405 ----- ----- 1.507 2.376 0.722 RESID 101 (P): ----- ----- ----- -0.458 0.852 ----- RESID 102 (Y): -3.852 0.449 ----- 0.431 -0.319 0.115 RESID 103 (Q): 7.480 -0.083 ----- 2.669 -0.565 1.379 RESID 104 (L): -2.965 0.019 ----- -1.063 1.542 0.122 RESID 105 (A): 4.455 0.030 ----- -1.000 -0.881 0.476 RESID 106 (Y): 4.265 0.115 ----- 1.359 -0.404 0.802 RESID 107 (G): -4.083 ----- ----- -0.135 ----- 0.096 RESID 108 (E): ----- -0.424 ----- 0.591 0.400 ----- RESID 109 (R): -5.477 -0.014 ----- 1.234 -1.055 1.147 RESID 110 (G): 24.461 ----- ----- -0.250 ----- -0.967 RESID 111 (Y): -3.625 ----- ----- -4.795 -0.349 -0.204 RESID 113 (P): ----- ----- ----- -0.846 2.733 ----- RESID 114 (V): 10.930 -0.329 ----- 2.602 0.653 -0.036 RESID 115 (I): -5.668 ----- ----- -1.089 -0.220 -0.301 RESID 117 (P): ----- -0.615 ----- 0.026 0.904 ----- RESID 118 (K): -1.574 -0.351 ----- 1.178 -0.184 -0.807 RESID 119 (A): -0.174 0.099 ----- 0.915 0.996 0.149 RESID 120 (T): 0.554 ----- ----- -0.943 0.448 0.012 RESID 121 (L): -4.494 ----- ----- 0.256 0.155 -0.325 RESID 122 (V): -1.314 0.830 ----- -1.381 0.656 0.389 RESID 123 (F): -3.215 -0.007 ----- -0.857 0.574 0.251 RESID 124 (E): 0.729 1.219 ----- -1.156 1.919 0.221 RESID 125 (V): 6.180 ----- ----- 0.648 2.412 0.496 RESID 126 (E): 1.045 0.438 ----- -0.750 -0.117 0.665 RESID 127 (L): -0.820 ----- ----- 1.136 -0.851 -0.169 RESID 128 (L): 0.449 -0.091 ----- 0.447 1.627 -0.197 RESID 129 (A): 0.804 -0.143 ----- 0.927 -0.814 0.033 DATA CS_STAT_INFO N RMS: 4.187 ppm Count: 110 Average Difference: 0.122 +/- 4.204 ppm DATA CS_STAT_INFO HA RMS: 0.449 ppm Count: 113 Average Difference: -0.031 +/- 0.450 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.192 ppm Count: 120 Average Difference: -0.166 +/- 1.185 ppm DATA CS_STAT_INFO CB RMS: 1.491 ppm Count: 104 Average Difference: -0.376 +/- 1.449 ppm DATA CS_STAT_INFO HN RMS: 0.724 ppm Count: 110 Average Difference: -0.095 +/- 0.721 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 8 (H): CA 54.700 54.700 56.398 -1.698 RESID 8 (H): CB 31.200 31.200 28.416 2.784 RESID 9 (M): N 120.000 120.000 118.080 1.920 RESID 9 (M): HA 4.280 4.280 4.605 -0.325 RESID 9 (M): CA 55.500 55.500 55.024 0.476 RESID 9 (M): CB 32.500 32.500 33.815 -1.315 RESID 9 (M): H 8.110 8.110 7.835 0.275 RESID 10 (G): N 109.800 109.800 109.533 0.267 RESID 10 (G): CA 45.300 45.300 44.702 0.598 RESID 10 (G): H 8.440 8.440 7.700 0.740 RESID 11 (T): N 113.600 113.600 114.870 -1.270 RESID 11 (T): HA 4.330 4.330 4.334 -0.004 RESID 11 (T): CA 62.000 62.000 61.268 0.732 RESID 11 (T): CB 69.900 69.900 69.248 0.652 RESID 11 (T): H 8.070 8.070 8.201 -0.131 RESID 12 (L): N 124.200 124.200 128.713 -4.513 RESID 12 (L): HA 4.320 4.320 4.459 -0.139 RESID 12 (L): CA 55.500 55.500 54.936 0.564 RESID 12 (L): CB 42.100 42.100 41.744 0.356 RESID 12 (L): H 8.380 8.380 8.794 -0.414 RESID 13 (E): N 121.600 121.600 126.287 -4.687 RESID 13 (E): HA 4.200 4.200 4.575 -0.375 RESID 13 (E): CA 56.900 56.900 55.368 1.532 RESID 13 (E): CB 30.000 30.000 29.831 0.169 RESID 13 (E): H 8.430 8.430 8.275 0.155 RESID 14 (A): N 124.400 124.400 127.997 -3.597 RESID 14 (A): HA 4.270 4.270 4.524 -0.254 RESID 14 (A): CA 52.700 52.700 51.615 1.085 RESID 14 (A): CB 19.100 19.100 18.906 0.194 RESID 14 (A): H 8.290 8.290 8.561 -0.271 RESID 15 (Q): N 119.100 119.100 122.188 -3.088 RESID 15 (Q): HA 4.390 4.390 4.350 0.040 RESID 15 (Q): CA 56.000 56.000 55.314 0.686 RESID 15 (Q): CB 29.400 29.400 28.554 0.846 RESID 15 (Q): H 8.370 8.370 8.656 -0.286 RESID 16 (T): N 114.900 114.900 110.808 4.092 RESID 16 (T): CA 62.100 62.100 61.805 0.295 RESID 16 (T): CB 69.800 69.800 68.838 0.962 RESID 16 (T): H 8.200 8.200 7.810 0.390 RESID 17 (Q): N 122.200 122.200 125.464 -3.264 RESID 17 (Q): HA 4.430 4.430 4.260 0.170 RESID 17 (Q): CA 55.600 55.600 56.558 -0.958 RESID 17 (Q): CB 29.700 29.700 29.080 0.620 RESID 17 (Q): H 8.420 8.420 8.390 0.030 RESID 18 (G): N 110.100 110.100 107.307 2.793 RESID 18 (G): CA 44.600 44.600 44.386 0.214 RESID 18 (G): H 8.360 8.360 8.146 0.214 RESID 19 (P): HA 4.440 4.440 4.561 -0.121 RESID 19 (P): CA 63.600 63.600 63.301 0.299 RESID 19 (P): CB 32.000 32.000 32.044 -0.044 RESID 20 (G): N 109.400 109.400 111.457 -2.057 RESID 20 (G): CA 45.300 45.300 45.069 0.231 RESID 20 (G): H 8.630 8.630 8.033 0.597 RESID 21 (S): N 115.400 115.400 118.176 -2.776 RESID 21 (S): CA 63.800 63.800 58.335 5.465 RESID 21 (S): CB 69.800 69.800 62.366 7.434 RESID 21 (S): H 4.180 4.180 8.364 -4.184 RESID 22 (M): N 121.900 121.900 123.999 -2.099 RESID 22 (M): CA 55.500 55.500 53.330 2.170 RESID 22 (M): CB 32.800 32.800 32.038 0.762 RESID 22 (M): H 8.440 8.440 8.249 0.191 RESID 23 (S): N 116.600 116.600 120.329 -3.729 RESID 23 (S): HA 4.400 4.400 3.955 0.445 RESID 23 (S): CA 58.300 58.300 60.433 -2.133 RESID 23 (S): CB 63.700 63.700 63.662 0.038 RESID 23 (S): H 8.290 8.290 8.801 -0.511 RESID 24 (A): N 125.700 125.700 123.160 2.540 RESID 24 (A): HA 4.290 4.290 4.467 -0.177 RESID 24 (A): CA 52.100 52.100 51.532 0.568 RESID 24 (A): CB 19.300 19.300 18.728 0.572 RESID 24 (A): H 8.200 8.200 7.956 0.244 RESID 25 (Q): N 118.300 118.300 122.219 -3.919 RESID 25 (Q): HA 4.510 4.510 4.537 -0.027 RESID 25 (Q): CA 54.200 54.200 55.319 -1.119 RESID 25 (Q): CB 31.300 31.300 32.374 -1.074 RESID 25 (Q): H 8.280 8.280 8.696 -0.416 RESID 26 (L): N 122.100 122.100 124.956 -2.856 RESID 26 (L): HA 4.460 4.460 4.602 -0.142 RESID 26 (L): CA 55.300 55.300 54.965 0.335 RESID 26 (L): CB 43.500 43.500 43.491 0.009 RESID 26 (L): H 8.480 8.480 8.491 -0.011 RESID 27 (E): N 125.300 125.300 126.368 -1.068 RESID 27 (E): CA 55.300 55.300 55.483 -0.183 RESID 27 (E): CB 32.400 32.400 31.651 0.749 RESID 27 (E): H 8.240 8.240 8.384 -0.144 RESID 28 (K): N 125.000 125.000 124.413 0.587 RESID 28 (K): HA 4.610 4.610 4.694 -0.084 RESID 28 (K): CA 54.500 54.500 54.960 -0.460 RESID 28 (K): CB 35.700 35.700 32.792 2.908 RESID 28 (K): H 8.810 8.810 8.401 0.409 RESID 29 (K): N 128.100 128.100 127.057 1.043 RESID 29 (K): HA 5.030 5.030 4.506 0.524 RESID 29 (K): CA 55.000 55.000 55.177 -0.177 RESID 29 (K): CB 36.200 36.200 34.140 2.060 RESID 29 (K): H 8.850 8.850 8.859 -0.009 RESID 30 (V): N 127.200 127.200 126.495 0.705 RESID 30 (V): HA 3.660 3.660 3.920 -0.260 RESID 30 (V): CA 64.800 64.800 63.233 1.567 RESID 30 (V): CB 31.600 31.600 32.169 -0.568 RESID 30 (V): H 9.170 9.170 8.823 0.347 RESID 31 (L): N 129.800 129.800 130.946 -1.146 RESID 31 (L): HA 4.440 4.440 4.485 -0.045 RESID 31 (L): CA 56.000 56.000 56.550 -0.550 RESID 31 (L): CB 41.800 41.800 42.690 -0.890 RESID 31 (L): H 9.020 9.020 8.751 0.269 RESID 32 (T): N 115.700 115.700 114.347 1.353 RESID 32 (T): CA 59.300 59.300 60.605 -1.305 RESID 32 (T): CB 72.500 72.500 70.944 1.556 RESID 32 (T): H 8.220 8.220 8.121 0.099 RESID 33 (P): HA 4.290 4.290 4.914 -0.624 RESID 33 (P): CA 63.000 63.000 61.980 1.020 RESID 33 (P): CB 32.400 32.400 32.329 0.071 RESID 34 (G): N 109.400 109.400 110.329 -0.929 RESID 34 (G): CA 44.200 44.200 43.432 0.768 RESID 34 (G): H 9.010 9.010 8.266 0.744 RESID 35 (D): N 119.400 119.400 121.315 -1.915 RESID 35 (D): HA 4.330 4.330 4.371 -0.041 RESID 35 (D): CA 54.700 54.700 57.043 -2.343 RESID 35 (D): CB 39.400 39.400 41.035 -1.635 RESID 35 (D): H 8.370 8.370 8.408 -0.038 RESID 36 (G): N 107.900 107.900 106.855 1.045 RESID 36 (G): CA 46.000 46.000 46.398 -0.398 RESID 36 (G): H 8.750 8.750 8.786 -0.036 RESID 37 (V): N 116.200 116.200 115.956 0.244 RESID 37 (V): HA 4.500 4.500 4.044 0.456 RESID 37 (V): CA 62.500 62.500 63.872 -1.372 RESID 37 (V): CB 35.900 35.900 31.663 4.237 RESID 37 (V): H 8.590 8.590 7.118 1.472 RESID 38 (T): N 126.400 126.400 112.314 14.086 RESID 38 (T): HA 4.210 4.210 4.434 -0.224 RESID 38 (T): CA 63.300 63.300 60.521 2.779 RESID 38 (T): CB 65.800 65.800 68.312 -2.512 RESID 38 (T): H 10.650 10.650 7.715 2.935 RESID 39 (K): N 127.000 127.000 126.677 0.323 RESID 39 (K): CA 53.400 53.400 53.862 -0.462 RESID 39 (K): CB 33.200 33.200 32.660 0.540 RESID 39 (K): H 8.390 8.390 8.053 0.337 RESID 40 (P): CA 62.200 62.200 62.609 -0.409 RESID 40 (P): CB 33.300 33.300 32.585 0.715 RESID 41 (Q): N 120.900 120.900 120.240 0.660 RESID 41 (Q): HA 4.460 4.460 4.545 -0.085 RESID 41 (Q): CA 53.700 53.700 54.650 -0.950 RESID 41 (Q): CB 31.500 31.500 32.316 -0.815 RESID 41 (Q): H 8.750 8.750 8.520 0.230 RESID 42 (A): N 125.700 125.700 126.655 -0.955 RESID 42 (A): HA 3.780 3.780 4.158 -0.378 RESID 42 (A): CA 53.400 53.400 53.256 0.144 RESID 42 (A): CB 17.800 17.800 18.432 -0.632 RESID 42 (A): H 8.550 8.550 8.695 -0.145 RESID 43 (G): N 109.700 109.700 112.661 -2.961 RESID 43 (G): CA 45.200 45.200 44.797 0.403 RESID 43 (G): H 8.970 8.970 8.788 0.182 RESID 44 (K): N 120.300 120.300 120.348 -0.048 RESID 44 (K): HA 4.670 4.670 4.632 0.038 RESID 44 (K): CA 53.800 53.800 53.934 -0.135 RESID 44 (K): CB 34.100 34.100 34.340 -0.240 RESID 44 (K): H 7.920 7.920 7.653 0.267 RESID 45 (K): N 120.800 120.800 121.036 -0.236 RESID 45 (K): HA 4.520 4.520 4.298 0.222 RESID 45 (K): CA 56.300 56.300 56.792 -0.492 RESID 45 (K): CB 32.900 32.900 32.676 0.224 RESID 45 (K): H 8.340 8.340 8.342 -0.002 RESID 46 (V): N 117.600 117.600 118.590 -0.990 RESID 46 (V): HA 4.560 4.560 4.428 0.132 RESID 46 (V): CA 58.900 58.900 60.208 -1.308 RESID 46 (V): CB 33.900 33.900 35.264 -1.364 RESID 46 (V): H 8.560 8.560 8.616 -0.056 RESID 47 (T): N 115.600 115.600 122.689 -7.089 RESID 47 (T): HA 5.100 5.100 4.907 0.193 RESID 47 (T): CA 61.600 61.600 62.107 -0.507 RESID 47 (T): CB 69.800 69.800 69.103 0.697 RESID 47 (T): H 8.130 8.130 8.698 -0.568 RESID 48 (V): N 118.100 118.100 122.097 -3.997 RESID 48 (V): HA 5.790 5.790 5.358 0.432 RESID 48 (V): CA 58.000 58.000 58.448 -0.448 RESID 48 (V): CB 35.500 35.500 35.599 -0.098 RESID 48 (V): H 9.740 9.740 9.211 0.529 RESID 49 (H): N 119.000 119.000 117.660 1.340 RESID 49 (H): HA 5.810 5.810 4.958 0.852 RESID 49 (H): CA 54.600 54.600 54.175 0.425 RESID 49 (H): CB 35.600 35.600 33.617 1.984 RESID 49 (H): H 8.630 8.630 8.449 0.181 RESID 50 (Y): N 116.800 116.800 121.083 -4.283 RESID 50 (Y): HA 6.230 6.230 4.949 1.281 RESID 50 (Y): CA 56.000 56.000 56.121 -0.121 RESID 50 (Y): CB 43.500 43.500 41.702 1.798 RESID 50 (Y): H 9.870 9.870 8.836 1.034 RESID 51 (D): N 120.400 120.400 121.084 -0.684 RESID 51 (D): HA 4.950 4.950 4.795 0.155 RESID 51 (D): CA 54.400 54.400 53.304 1.096 RESID 51 (D): CB 44.900 44.900 44.005 0.895 RESID 51 (D): H 8.840 8.840 8.565 0.275 RESID 52 (G): N 112.500 112.500 112.025 0.475 RESID 52 (G): CA 45.300 45.300 44.744 0.556 RESID 52 (G): H 9.130 9.130 7.932 1.198 RESID 53 (R): N 125.200 125.200 120.742 4.458 RESID 53 (R): HA 5.030 5.030 4.386 0.644 RESID 53 (R): CA 53.900 53.900 55.331 -1.431 RESID 53 (R): CB 34.800 34.800 34.511 0.289 RESID 53 (R): H 9.370 9.370 7.924 1.446 RESID 54 (F): N 119.400 119.400 121.291 -1.891 RESID 54 (F): HA 4.240 4.240 5.029 -0.789 RESID 54 (F): CA 57.300 57.300 56.184 1.116 RESID 54 (F): CB 37.700 37.700 39.298 -1.598 RESID 54 (F): H 8.770 8.770 8.870 -0.100 RESID 55 (P): HA 4.280 4.280 4.323 -0.043 RESID 55 (P): CA 65.700 65.700 64.519 1.181 RESID 55 (P): CB 31.800 31.800 31.802 -0.002 RESID 56 (D): N 113.600 113.600 118.465 -4.865 RESID 56 (D): HA 4.470 4.470 4.564 -0.094 RESID 56 (D): CA 53.900 53.900 54.946 -1.046 RESID 56 (D): CB 39.800 39.800 40.609 -0.809 RESID 56 (D): H 7.780 7.780 8.263 -0.483 RESID 57 (G): N 108.700 108.700 105.720 2.980 RESID 57 (G): CA 44.900 44.900 44.972 -0.072 RESID 57 (G): H 8.440 8.440 7.985 0.455 RESID 58 (K): N 122.800 122.800 118.952 3.848 RESID 58 (K): HA 4.250 4.250 4.641 -0.391 RESID 58 (K): CA 57.500 57.500 55.086 2.414 RESID 58 (K): CB 32.600 32.600 34.949 -2.349 RESID 58 (K): H 8.230 8.230 7.764 0.466 RESID 59 (Q): N 125.800 125.800 121.188 4.612 RESID 59 (Q): HA 4.450 4.450 5.018 -0.568 RESID 59 (Q): CA 56.300 56.300 55.219 1.081 RESID 59 (Q): CB 30.900 30.900 30.828 0.072 RESID 59 (Q): H 8.810 8.810 8.507 0.303 RESID 60 (F): N 121.200 121.200 118.005 3.195 RESID 60 (F): HA 5.100 5.100 4.804 0.296 RESID 60 (F): CA 56.500 56.500 57.977 -1.477 RESID 60 (F): CB 40.900 40.900 39.565 1.335 RESID 60 (F): H 8.340 8.340 8.521 -0.181 RESID 61 (D): N 119.100 119.100 119.791 -0.691 RESID 61 (D): CA 54.700 54.700 52.834 1.866 RESID 61 (D): CB 44.200 44.200 43.207 0.993 RESID 61 (D): H 7.030 7.030 7.394 -0.364 RESID 62 (S): N 117.400 117.400 119.983 -2.583 RESID 62 (S): CA 57.000 57.000 57.328 -0.328 RESID 62 (S): CB 64.800 64.800 62.914 1.885 RESID 62 (S): H 8.100 8.100 8.564 -0.464 RESID 63 (S): N 123.600 123.600 121.277 2.323 RESID 63 (S): HA 4.200 4.200 4.300 -0.100 RESID 63 (S): CA 61.300 61.300 60.850 0.450 RESID 63 (S): CB 61.300 61.300 63.215 -1.915 RESID 63 (S): H 8.070 8.070 8.442 -0.372 RESID 64 (R): N 124.000 124.000 121.275 2.725 RESID 64 (R): HA 3.620 3.620 4.381 -0.761 RESID 64 (R): CA 59.300 59.300 59.203 0.097 RESID 64 (R): CB 28.800 28.800 29.371 -0.571 RESID 64 (R): H 8.810 8.810 8.469 0.341 RESID 65 (S): N 114.600 114.600 115.897 -1.297 RESID 65 (S): HA 4.190 4.190 4.367 -0.177 RESID 65 (S): CA 60.700 60.700 60.654 0.046 RESID 65 (S): CB 62.700 62.700 62.969 -0.269 RESID 65 (S): H 7.800 7.800 7.865 -0.065 RESID 66 (R): N 118.000 118.000 119.355 -1.355 RESID 66 (R): HA 4.420 4.420 4.374 0.046 RESID 66 (R): CA 57.100 57.100 56.399 0.701 RESID 66 (R): CB 31.500 31.500 30.589 0.911 RESID 66 (R): H 7.110 7.110 7.403 -0.293 RESID 67 (G): N 106.700 106.700 107.511 -0.811 RESID 67 (G): CA 45.800 45.800 45.705 0.095 RESID 67 (G): H 7.800 7.800 7.636 0.164 RESID 68 (K): N 117.600 117.600 121.357 -3.757 RESID 68 (K): HA 5.010 5.010 4.681 0.329 RESID 68 (K): CA 53.100 53.100 53.542 -0.442 RESID 68 (K): CB 34.900 34.900 33.467 1.433 RESID 68 (K): H 7.440 7.440 7.974 -0.534 RESID 69 (P): HA 4.060 4.060 4.928 -0.868 RESID 69 (P): CA 62.700 62.700 62.405 0.295 RESID 69 (P): CB 32.300 32.300 32.615 -0.315 RESID 70 (F): N 123.200 123.200 120.030 3.170 RESID 70 (F): HA 5.040 5.040 4.926 0.114 RESID 70 (F): CA 57.100 57.100 57.795 -0.696 RESID 70 (F): CB 42.900 42.900 43.167 -0.267 RESID 70 (F): H 9.180 9.180 9.091 0.089 RESID 71 (Q): N 126.000 126.000 125.356 0.644 RESID 71 (Q): HA 5.750 5.750 5.446 0.304 RESID 71 (Q): CA 53.300 53.300 54.317 -1.017 RESID 71 (Q): CB 32.900 32.900 31.532 1.368 RESID 71 (Q): H 8.020 8.020 8.038 -0.018 RESID 72 (F): N 116.800 116.800 117.936 -1.136 RESID 72 (F): HA 4.700 4.700 4.829 -0.129 RESID 72 (F): CA 55.500 55.500 56.544 -1.044 RESID 72 (F): CB 40.900 40.900 40.933 -0.033 RESID 72 (F): H 8.110 8.110 8.892 -0.782 RESID 73 (T): N 118.800 118.800 117.394 1.406 RESID 73 (T): HA 3.960 3.960 4.499 -0.539 RESID 73 (T): CA 62.600 62.600 63.127 -0.527 RESID 73 (T): CB 67.500 67.500 68.785 -1.285 RESID 73 (T): H 9.080 9.080 8.539 0.541 RESID 74 (L): N 132.500 132.500 129.234 3.266 RESID 74 (L): HA 4.140 4.140 3.973 0.167 RESID 74 (L): CA 56.800 56.800 55.869 0.931 RESID 74 (L): CB 41.800 41.800 42.514 -0.714 RESID 74 (L): H 8.220 8.220 8.470 -0.250 RESID 75 (G): N 118.100 118.100 113.369 4.731 RESID 75 (G): CA 46.200 46.200 45.326 0.874 RESID 75 (G): H 9.850 9.850 9.527 0.323 RESID 76 (A): N 120.600 120.600 124.510 -3.910 RESID 76 (A): HA 4.500 4.500 4.558 -0.058 RESID 76 (A): CA 51.900 51.900 51.431 0.469 RESID 76 (A): CB 20.200 20.200 19.931 0.269 RESID 76 (A): H 7.550 7.550 7.621 -0.071 RESID 77 (G): N 110.500 110.500 104.247 6.253 RESID 77 (G): CA 46.400 46.400 45.447 0.953 RESID 77 (G): H 8.790 8.790 8.444 0.346 RESID 78 (E): N 119.400 119.400 119.772 -0.372 RESID 78 (E): HA 4.150 4.150 4.179 -0.029 RESID 78 (E): CA 57.200 57.200 58.057 -0.857 RESID 78 (E): CB 30.900 30.900 29.971 0.929 RESID 78 (E): H 9.240 9.240 8.719 0.521 RESID 79 (V): N 108.600 108.600 112.240 -3.640 RESID 79 (V): HA 4.220 4.220 4.423 -0.203 RESID 79 (V): CA 57.300 57.300 59.630 -2.329 RESID 79 (V): CB 35.400 35.400 34.557 0.843 RESID 79 (V): H 6.760 6.760 7.397 -0.637 RESID 80 (I): N 111.800 111.800 114.477 -2.677 RESID 80 (I): HA 3.800 3.800 3.916 -0.116 RESID 80 (I): CA 61.800 61.800 61.433 0.367 RESID 80 (I): CB 38.000 38.000 38.292 -0.292 RESID 80 (I): H 7.300 7.300 7.876 -0.576 RESID 81 (K): N 124.700 124.700 126.356 -1.656 RESID 81 (K): HA 4.160 4.160 4.001 0.159 RESID 81 (K): CA 59.700 59.700 59.221 0.479 RESID 81 (K): CB 32.800 32.800 31.379 1.421 RESID 81 (K): H 8.880 8.880 8.657 0.223 RESID 82 (G): N 101.700 101.700 108.473 -6.773 RESID 82 (G): CA 47.300 47.300 47.134 0.166 RESID 82 (G): H 9.580 9.580 7.884 1.696 RESID 83 (W): N 119.300 119.300 121.732 -2.432 RESID 83 (W): HA 4.010 4.010 4.353 -0.343 RESID 83 (W): CA 59.300 59.300 57.351 1.949 RESID 83 (W): CB 29.100 29.100 28.544 0.556 RESID 83 (W): H 7.450 7.450 7.481 -0.031 RESID 84 (D): N 120.900 120.900 119.925 0.975 RESID 84 (D): HA 4.000 4.000 4.462 -0.462 RESID 84 (D): CA 58.200 58.200 57.974 0.226 RESID 84 (D): CB 41.000 41.000 40.803 0.197 RESID 84 (D): H 7.120 7.120 8.496 -1.376 RESID 85 (Q): N 114.500 114.500 118.030 -3.530 RESID 85 (Q): HA 4.000 4.000 4.151 -0.151 RESID 85 (Q): CA 58.200 58.200 57.851 0.349 RESID 85 (Q): CB 28.900 28.900 28.364 0.536 RESID 85 (Q): H 8.360 8.360 8.188 0.172 RESID 86 (G): N 106.300 106.300 108.313 -2.013 RESID 86 (G): CA 47.700 47.700 46.715 0.985 RESID 86 (G): H 7.960 7.960 7.907 0.053 RESID 87 (V): N 125.300 125.300 120.973 4.327 RESID 87 (V): HA 3.630 3.630 3.875 -0.245 RESID 87 (V): CA 66.400 66.400 64.201 2.199 RESID 87 (V): CB 30.300 30.300 31.931 -1.631 RESID 87 (V): H 9.090 9.090 8.072 1.018 RESID 88 (A): N 116.500 116.500 122.641 -6.141 RESID 88 (A): HA 3.990 3.990 4.152 -0.162 RESID 88 (A): CA 54.300 54.300 54.663 -0.363 RESID 88 (A): CB 18.600 18.600 18.633 -0.033 RESID 88 (A): H 6.750 6.750 8.072 -1.322 RESID 89 (T): N 105.500 105.500 113.619 -8.119 RESID 89 (T): HA 4.520 4.520 4.545 -0.025 RESID 89 (T): CA 62.300 62.300 62.125 0.175 RESID 89 (T): CB 71.100 71.100 69.120 1.980 RESID 89 (T): H 7.400 7.400 8.132 -0.732 RESID 90 (M): N 122.400 122.400 116.871 5.529 RESID 90 (M): CA 56.200 56.200 54.069 2.131 RESID 90 (M): CB 36.800 36.800 36.110 0.690 RESID 90 (M): H 7.550 7.550 7.551 -0.001 RESID 91 (T): N 105.200 105.200 108.582 -3.382 RESID 91 (T): HA 5.120 5.120 4.674 0.446 RESID 91 (T): CA 59.800 59.800 59.503 0.297 RESID 91 (T): CB 71.900 71.900 72.225 -0.325 RESID 91 (T): H 7.350 7.350 8.512 -1.162 RESID 92 (L): N 121.200 121.200 121.409 -0.209 RESID 92 (L): HA 3.600 3.600 3.898 -0.298 RESID 92 (L): CA 58.100 58.100 55.947 2.154 RESID 92 (L): CB 43.400 43.400 42.874 0.526 RESID 92 (L): H 8.180 8.180 7.913 0.267 RESID 93 (G): N 115.800 115.800 112.492 3.308 RESID 93 (G): CA 44.700 44.700 45.166 -0.466 RESID 93 (G): H 8.490 8.490 8.574 -0.084 RESID 94 (E): N 123.700 123.700 120.152 3.548 RESID 94 (E): HA 4.290 4.290 5.167 -0.877 RESID 94 (E): CA 56.100 56.100 54.524 1.576 RESID 94 (E): CB 33.500 33.500 33.715 -0.215 RESID 94 (E): H 8.650 8.650 7.654 0.996 RESID 95 (K): N 124.200 124.200 125.623 -1.423 RESID 95 (K): HA 5.560 5.560 5.330 0.230 RESID 95 (K): CA 54.600 54.600 55.217 -0.617 RESID 95 (K): CB 35.300 35.300 36.750 -1.450 RESID 95 (K): H 8.950 8.950 8.821 0.129 RESID 96 (A): N 129.100 129.100 128.008 1.092 RESID 96 (A): HA 4.990 4.990 5.282 -0.292 RESID 96 (A): CA 50.500 50.500 50.599 -0.099 RESID 96 (A): CB 23.900 23.900 23.337 0.563 RESID 96 (A): H 9.530 9.530 9.069 0.461 RESID 97 (L): N 122.200 122.200 121.872 0.328 RESID 97 (L): HA 5.180 5.180 4.715 0.465 RESID 97 (L): CA 53.000 53.000 54.108 -1.108 RESID 97 (L): CB 45.800 45.800 43.402 2.398 RESID 97 (L): H 9.100 9.100 8.775 0.325 RESID 98 (F): N 125.800 125.800 129.561 -3.761 RESID 98 (F): HA 5.700 5.700 5.792 -0.092 RESID 98 (F): CA 56.500 56.500 55.464 1.036 RESID 98 (F): CB 42.300 42.300 43.022 -0.722 RESID 98 (F): H 9.940 9.940 9.361 0.579 RESID 99 (T): N 121.600 121.600 125.416 -3.816 RESID 99 (T): CA 63.500 63.500 63.119 0.381 RESID 99 (T): CB 68.600 68.600 68.593 0.007 RESID 99 (T): H 9.100 9.100 8.684 0.416 RESID 100 (I): N 127.400 127.400 129.156 -1.756 RESID 100 (I): CA 58.700 58.700 56.809 1.891 RESID 100 (I): CB 39.400 39.400 37.367 2.033 RESID 100 (I): H 9.880 9.880 9.064 0.816 RESID 101 (P): CA 62.200 62.200 62.378 -0.178 RESID 101 (P): CB 32.500 32.500 31.791 0.709 RESID 102 (Y): N 118.100 118.100 122.111 -4.011 RESID 102 (Y): HA 4.470 4.470 4.059 0.411 RESID 102 (Y): CA 61.100 61.100 60.587 0.512 RESID 102 (Y): CB 37.000 37.000 37.236 -0.236 RESID 102 (Y): H 8.450 8.450 8.400 0.050 RESID 103 (Q): N 123.800 123.800 117.505 6.295 RESID 103 (Q): HA 4.050 4.050 3.930 0.120 RESID 103 (Q): CA 59.500 59.500 57.833 1.667 RESID 103 (Q): CB 27.300 27.300 28.239 -0.939 RESID 103 (Q): H 9.080 9.080 7.789 1.291 RESID 104 (L): N 116.800 116.800 118.132 -1.332 RESID 104 (L): HA 4.520 4.520 4.375 0.145 RESID 104 (L): CA 53.100 53.100 53.913 -0.813 RESID 104 (L): CB 43.400 43.400 41.715 1.685 RESID 104 (L): H 7.790 7.790 7.575 0.215 RESID 105 (A): N 125.400 125.400 120.785 4.615 RESID 105 (A): HA 4.470 4.470 4.430 0.040 RESID 105 (A): CA 51.000 51.000 51.091 -0.091 RESID 105 (A): CB 18.900 18.900 20.623 -1.723 RESID 105 (A): H 7.780 7.780 7.263 0.517 RESID 106 (Y): N 122.000 122.000 117.249 4.751 RESID 106 (Y): HA 4.610 4.610 4.452 0.158 RESID 106 (Y): CA 59.300 59.300 58.393 0.907 RESID 106 (Y): CB 37.400 37.400 38.027 -0.627 RESID 106 (Y): H 9.430 9.430 8.420 1.010 RESID 107 (G): N 105.500 105.500 108.756 -3.256 RESID 107 (G): CA 46.500 46.500 46.415 0.085 RESID 107 (G): H 8.490 8.490 8.012 0.478 RESID 108 (E): HA 3.510 3.510 4.177 -0.667 RESID 108 (E): CA 59.500 59.500 59.626 -0.126 RESID 108 (E): CB 29.600 29.600 29.513 0.087 RESID 109 (R): N 115.900 115.900 120.119 -4.219 RESID 109 (R): HA 4.180 4.180 3.999 0.181 RESID 109 (R): CA 57.400 57.400 56.598 0.802 RESID 109 (R): CB 30.700 30.700 30.096 0.604 RESID 109 (R): H 8.840 8.840 7.515 1.325 RESID 110 (G): N 130.700 130.700 108.999 21.701 RESID 110 (G): CA 44.800 44.800 45.577 -0.777 RESID 110 (G): H 7.140 7.140 8.160 -1.020 RESID 111 (Y): N 119.700 119.700 122.674 -2.974 RESID 111 (Y): CA 54.500 54.500 60.693 -6.193 RESID 111 (Y): CB 38.600 38.600 36.811 1.789 RESID 111 (Y): H 8.570 8.570 8.718 -0.148 RESID 113 (P): CA 63.800 63.800 64.589 -0.789 RESID 113 (P): CB 34.300 34.300 31.685 2.615 RESID 114 (V): N 122.900 122.900 115.665 7.235 RESID 114 (V): HA 3.850 3.850 3.888 -0.038 RESID 114 (V): CA 65.600 65.600 64.091 1.509 RESID 114 (V): CB 33.000 33.000 31.646 1.354 RESID 114 (V): H 7.870 7.870 7.829 0.041 RESID 115 (I): N 118.100 118.100 121.448 -3.348 RESID 115 (I): CA 56.300 56.300 57.061 -0.761 RESID 115 (I): CB 37.700 37.700 37.714 -0.014 RESID 115 (I): H 7.550 7.550 7.757 -0.207 RESID 117 (P): HA 3.620 3.620 4.354 -0.734 RESID 117 (P): CA 63.400 63.400 63.347 0.053 RESID 117 (P): CB 32.800 32.800 32.049 0.751 RESID 118 (K): N 115.100 115.100 115.490 -0.390 RESID 118 (K): HA 2.580 2.580 3.407 -0.827 RESID 118 (K): CA 57.900 57.900 57.101 0.799 RESID 118 (K): CB 29.700 29.700 30.180 -0.480 RESID 118 (K): H 7.330 7.330 8.355 -1.025 RESID 119 (A): N 121.900 121.900 120.866 1.034 RESID 119 (A): HA 4.450 4.450 4.455 -0.005 RESID 119 (A): CA 52.700 52.700 51.858 0.842 RESID 119 (A): CB 20.100 20.100 20.658 -0.558 RESID 119 (A): H 7.900 7.900 7.675 0.225 RESID 120 (T): N 121.800 121.800 119.378 2.422 RESID 120 (T): CA 63.100 63.100 62.754 0.346 RESID 120 (T): CB 69.800 69.800 69.614 0.186 RESID 120 (T): H 8.170 8.170 8.485 -0.315 RESID 121 (L): N 124.200 124.200 124.929 -0.729 RESID 121 (L): CA 53.100 53.100 52.804 0.296 RESID 121 (L): CB 46.300 46.300 46.152 0.148 RESID 121 (L): H 8.640 8.640 8.815 -0.175 RESID 122 (V): N 122.200 122.200 119.311 2.889 RESID 122 (V): HA 5.290 5.290 4.711 0.579 RESID 122 (V): CA 60.700 60.700 61.590 -0.890 RESID 122 (V): CB 33.300 33.300 34.637 -1.337 RESID 122 (V): H 8.860 8.860 8.536 0.324 RESID 123 (F): N 122.900 122.900 124.908 -2.008 RESID 123 (F): HA 5.400 5.400 5.191 0.209 RESID 123 (F): CA 55.400 55.400 56.543 -1.143 RESID 123 (F): CB 44.000 44.000 43.577 0.423 RESID 123 (F): H 9.620 9.620 9.468 0.152 RESID 124 (E): N 125.500 125.500 125.386 0.114 RESID 124 (E): HA 5.900 5.900 4.931 0.969 RESID 124 (E): CA 55.600 55.600 55.430 0.170 RESID 124 (E): CB 31.800 31.800 30.881 0.919 RESID 124 (E): H 9.180 9.180 9.016 0.164 RESID 125 (V): N 128.100 128.100 121.354 6.746 RESID 125 (V): CA 61.300 61.300 60.009 1.291 RESID 125 (V): CB 35.800 35.800 33.728 2.072 RESID 125 (V): H 9.600 9.600 9.004 0.596 RESID 126 (E): N 128.500 128.500 125.564 2.936 RESID 126 (E): HA 5.630 5.630 4.869 0.761 RESID 126 (E): CA 53.500 53.500 54.346 -0.846 RESID 126 (E): CB 34.000 34.000 34.094 -0.094 RESID 126 (E): H 9.420 9.420 8.810 0.610 RESID 127 (L): N 127.900 127.900 128.930 -1.030 RESID 127 (L): CA 55.100 55.100 53.706 1.394 RESID 127 (L): CB 41.400 41.400 42.050 -0.650 RESID 127 (L): H 8.720 8.720 8.951 -0.231 RESID 128 (L): N 128.700 128.700 128.931 -0.231 RESID 128 (L): HA 4.400 4.400 4.513 -0.113 RESID 128 (L): CA 55.900 55.900 55.822 0.078 RESID 128 (L): CB 43.700 43.700 42.142 1.558 RESID 128 (L): H 8.690 8.690 8.820 -0.130 RESID 129 (A): N 118.600 118.600 117.495 1.105 RESID 129 (A): HA 4.460 4.460 4.576 -0.116 RESID 129 (A): CA 52.800 52.800 51.376 1.424 RESID 129 (A): CB 21.100 21.100 21.517 -0.417 RESID 129 (A): H 7.810 7.810 7.987 -0.177 N HA C CA CB H RESID 9 (M): 1.920 -0.325 ----- 0.476 -1.315 0.275 RESID 10 (G): 0.267 ----- ----- 0.598 ----- 0.740 RESID 11 (T): -1.270 -0.004 ----- 0.732 0.652 -0.131 RESID 12 (L): -4.513 -0.139 ----- 0.564 0.356 -0.414 RESID 13 (E): -4.687 -0.375 ----- 1.532 0.169 0.155 RESID 14 (A): -3.597 -0.254 ----- 1.085 0.194 -0.271 RESID 15 (Q): -3.088 0.040 ----- 0.686 0.846 -0.286 RESID 16 (T): 4.092 ----- ----- 0.295 0.962 0.390 RESID 17 (Q): -3.264 0.170 ----- -0.958 0.620 0.030 RESID 18 (G): 2.793 ----- ----- 0.214 ----- 0.214 RESID 19 (P): ----- -0.121 ----- 0.299 -0.044 ----- RESID 20 (G): -2.057 ----- ----- 0.231 ----- 0.597 RESID 21 (S): -2.776 ----- ----- 5.465 7.434 -4.184 RESID 22 (M): -2.099 ----- ----- 2.170 0.762 0.191 RESID 23 (S): -3.729 0.445 ----- -2.133 0.038 -0.511 RESID 24 (A): 2.540 -0.177 ----- 0.568 0.572 0.244 RESID 25 (Q): -3.919 -0.027 ----- -1.119 -1.074 -0.416 RESID 26 (L): -2.856 -0.142 ----- 0.335 0.009 -0.011 RESID 27 (E): -1.068 ----- ----- -0.183 0.749 -0.144 RESID 28 (K): 0.587 -0.084 ----- -0.460 2.908 0.409 RESID 29 (K): 1.043 0.524 ----- -0.177 2.060 -0.009 RESID 30 (V): 0.705 -0.260 ----- 1.567 -0.568 0.347 RESID 31 (L): -1.146 -0.045 ----- -0.550 -0.890 0.269 RESID 32 (T): 1.353 ----- ----- -1.305 1.556 0.099 RESID 33 (P): ----- -0.624 ----- 1.020 0.071 ----- RESID 34 (G): -0.929 ----- ----- 0.768 ----- 0.744 RESID 35 (D): -1.915 -0.041 ----- -2.343 -1.635 -0.038 RESID 36 (G): 1.045 ----- ----- -0.398 ----- -0.036 RESID 37 (V): 0.244 0.456 ----- -1.372 4.237 1.472 RESID 38 (T): 14.086 -0.224 ----- 2.779 -2.512 2.935 RESID 39 (K): 0.323 ----- ----- -0.462 0.540 0.337 RESID 40 (P): ----- ----- ----- -0.409 0.715 ----- RESID 41 (Q): 0.660 -0.085 ----- -0.950 -0.815 0.230 RESID 42 (A): -0.955 -0.378 ----- 0.144 -0.632 -0.145 RESID 43 (G): -2.961 ----- ----- 0.403 ----- 0.182 RESID 44 (K): -0.048 0.038 ----- -0.135 -0.240 0.267 RESID 45 (K): -0.236 0.222 ----- -0.492 0.224 -0.002 RESID 46 (V): -0.990 0.132 ----- -1.308 -1.364 -0.056 RESID 47 (T): -7.089 0.193 ----- -0.507 0.697 -0.568 RESID 48 (V): -3.997 0.432 ----- -0.448 -0.098 0.529 RESID 49 (H): 1.340 0.852 ----- 0.425 1.984 0.181 RESID 50 (Y): -4.283 1.281 ----- -0.121 1.798 1.034 RESID 51 (D): -0.684 0.155 ----- 1.096 0.895 0.275 RESID 52 (G): 0.475 ----- ----- 0.556 ----- 1.198 RESID 53 (R): 4.458 0.644 ----- -1.431 0.289 1.446 RESID 54 (F): -1.891 -0.789 ----- 1.116 -1.598 -0.100 RESID 55 (P): ----- -0.043 ----- 1.181 -0.002 ----- RESID 56 (D): -4.865 -0.094 ----- -1.046 -0.809 -0.483 RESID 57 (G): 2.980 ----- ----- -0.072 ----- 0.455 RESID 58 (K): 3.848 -0.391 ----- 2.414 -2.349 0.466 RESID 59 (Q): 4.612 -0.568 ----- 1.081 0.072 0.303 RESID 60 (F): 3.195 0.296 ----- -1.477 1.335 -0.181 RESID 61 (D): -0.691 ----- ----- 1.866 0.993 -0.364 RESID 62 (S): -2.583 ----- ----- -0.328 1.885 -0.464 RESID 63 (S): 2.323 -0.100 ----- 0.450 -1.915 -0.372 RESID 64 (R): 2.725 -0.761 ----- 0.097 -0.571 0.341 RESID 65 (S): -1.297 -0.177 ----- 0.046 -0.269 -0.065 RESID 66 (R): -1.355 0.046 ----- 0.701 0.911 -0.293 RESID 67 (G): -0.811 ----- ----- 0.095 ----- 0.164 RESID 68 (K): -3.757 0.329 ----- -0.442 1.433 -0.534 RESID 69 (P): ----- -0.868 ----- 0.295 -0.315 ----- RESID 70 (F): 3.170 0.114 ----- -0.696 -0.267 0.089 RESID 71 (Q): 0.644 0.304 ----- -1.017 1.368 -0.018 RESID 72 (F): -1.136 -0.129 ----- -1.044 -0.033 -0.782 RESID 73 (T): 1.406 -0.539 ----- -0.527 -1.285 0.541 RESID 74 (L): 3.266 0.167 ----- 0.931 -0.714 -0.250 RESID 75 (G): 4.731 ----- ----- 0.874 ----- 0.323 RESID 76 (A): -3.910 -0.058 ----- 0.469 0.269 -0.071 RESID 77 (G): 6.253 ----- ----- 0.953 ----- 0.346 RESID 78 (E): -0.372 -0.029 ----- -0.857 0.929 0.521 RESID 79 (V): -3.640 -0.203 ----- -2.329 0.843 -0.637 RESID 80 (I): -2.677 -0.116 ----- 0.367 -0.292 -0.576 RESID 81 (K): -1.656 0.159 ----- 0.479 1.421 0.223 RESID 82 (G): -6.773 ----- ----- 0.166 ----- 1.696 RESID 83 (W): -2.432 -0.343 ----- 1.949 0.556 -0.031 RESID 84 (D): 0.975 -0.462 ----- 0.226 0.197 -1.376 RESID 85 (Q): -3.530 -0.151 ----- 0.349 0.536 0.172 RESID 86 (G): -2.013 ----- ----- 0.985 ----- 0.053 RESID 87 (V): 4.327 -0.245 ----- 2.199 -1.631 1.018 RESID 88 (A): -6.141 -0.162 ----- -0.363 -0.033 -1.322 RESID 89 (T): -8.119 -0.025 ----- 0.175 1.980 -0.732 RESID 90 (M): 5.529 ----- ----- 2.131 0.690 -0.001 RESID 91 (T): -3.382 0.446 ----- 0.297 -0.325 -1.162 RESID 92 (L): -0.209 -0.298 ----- 2.154 0.526 0.267 RESID 93 (G): 3.308 ----- ----- -0.466 ----- -0.084 RESID 94 (E): 3.548 -0.877 ----- 1.576 -0.215 0.996 RESID 95 (K): -1.423 0.230 ----- -0.617 -1.450 0.129 RESID 96 (A): 1.092 -0.292 ----- -0.099 0.563 0.461 RESID 97 (L): 0.328 0.465 ----- -1.108 2.398 0.325 RESID 98 (F): -3.761 -0.092 ----- 1.036 -0.722 0.579 RESID 99 (T): -3.816 ----- ----- 0.381 0.007 0.416 RESID 100 (I): -1.756 ----- ----- 1.891 2.033 0.816 RESID 101 (P): ----- ----- ----- -0.178 0.709 ----- RESID 102 (Y): -4.011 0.411 ----- 0.512 -0.236 0.050 RESID 103 (Q): 6.295 0.120 ----- 1.667 -0.939 1.291 RESID 104 (L): -1.332 0.145 ----- -0.813 1.685 0.215 RESID 105 (A): 4.615 0.040 ----- -0.091 -1.723 0.517 RESID 106 (Y): 4.751 0.158 ----- 0.907 -0.627 1.010 RESID 107 (G): -3.256 ----- ----- 0.085 ----- 0.478 RESID 108 (E): ----- -0.667 ----- -0.126 0.087 ----- RESID 109 (R): -4.219 0.181 ----- 0.802 0.604 1.325 RESID 110 (G): 21.701 ----- ----- -0.777 ----- -1.020 RESID 111 (Y): -2.974 ----- ----- -6.193 1.789 -0.148 RESID 113 (P): ----- ----- ----- -0.789 2.615 ----- RESID 114 (V): 7.235 -0.038 ----- 1.509 1.354 0.041 RESID 115 (I): -3.348 ----- ----- -0.761 -0.014 -0.207 RESID 117 (P): ----- -0.734 ----- 0.053 0.751 ----- RESID 118 (K): -0.390 -0.827 ----- 0.799 -0.480 -1.025 RESID 119 (A): 1.034 -0.005 ----- 0.842 -0.558 0.225 RESID 120 (T): 2.422 ----- ----- 0.346 0.186 -0.315 RESID 121 (L): -0.729 ----- ----- 0.296 0.148 -0.175 RESID 122 (V): 2.889 0.579 ----- -0.890 -1.337 0.324 RESID 123 (F): -2.008 0.209 ----- -1.143 0.423 0.152 RESID 124 (E): 0.114 0.969 ----- 0.170 0.919 0.164 RESID 125 (V): 6.746 ----- ----- 1.291 2.072 0.596 RESID 126 (E): 2.936 0.761 ----- -0.846 -0.094 0.610 RESID 127 (L): -1.030 ----- ----- 1.394 -0.650 -0.231 RESID 128 (L): -0.231 -0.113 ----- 0.078 1.558 -0.130 RESID 129 (A): 1.105 -0.116 ----- 1.424 -0.417 -0.177 DATA CS_STAT_INFO N RMS: 4.024 ppm Count: 110 Average Difference: 0.033 +/- 4.042 ppm DATA CS_STAT_INFO HA RMS: 0.446 ppm Count: 113 Average Difference: -0.025 +/- 0.448 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.276 ppm Count: 120 Average Difference: -0.175 +/- 1.269 ppm DATA CS_STAT_INFO CB RMS: 1.413 ppm Count: 104 Average Difference: -0.355 +/- 1.374 ppm DATA CS_STAT_INFO HN RMS: 0.747 ppm Count: 110 Average Difference: -0.109 +/- 0.742 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 8 (H): CA 54.700 54.700 54.804 -0.104 RESID 8 (H): CB 31.200 31.200 29.280 1.920 RESID 9 (M): N 120.000 120.000 125.936 -5.936 RESID 9 (M): HA 4.280 4.280 4.221 0.059 RESID 9 (M): CA 55.500 55.500 57.878 -2.378 RESID 9 (M): CB 32.500 32.500 32.739 -0.239 RESID 9 (M): H 8.110 8.110 8.069 0.041 RESID 10 (G): N 109.800 109.800 105.046 4.754 RESID 10 (G): CA 45.300 45.300 44.699 0.601 RESID 10 (G): H 8.440 8.440 8.282 0.158 RESID 11 (T): N 113.600 113.600 114.370 -0.770 RESID 11 (T): HA 4.330 4.330 4.675 -0.345 RESID 11 (T): CA 62.000 62.000 61.466 0.534 RESID 11 (T): CB 69.900 69.900 69.477 0.423 RESID 11 (T): H 8.070 8.070 7.668 0.402 RESID 12 (L): N 124.200 124.200 125.396 -1.196 RESID 12 (L): HA 4.320 4.320 4.481 -0.161 RESID 12 (L): CA 55.500 55.500 56.622 -1.122 RESID 12 (L): CB 42.100 42.100 43.038 -0.939 RESID 12 (L): H 8.380 8.380 8.521 -0.141 RESID 13 (E): N 121.600 121.600 121.365 0.235 RESID 13 (E): HA 4.200 4.200 4.349 -0.149 RESID 13 (E): CA 56.900 56.900 55.834 1.066 RESID 13 (E): CB 30.000 30.000 27.861 2.139 RESID 13 (E): H 8.430 8.430 8.641 -0.211 RESID 14 (A): N 124.400 124.400 122.263 2.137 RESID 14 (A): HA 4.270 4.270 4.142 0.128 RESID 14 (A): CA 52.700 52.700 53.030 -0.330 RESID 14 (A): CB 19.100 19.100 19.307 -0.207 RESID 14 (A): H 8.290 8.290 7.609 0.681 RESID 15 (Q): N 119.100 119.100 119.724 -0.624 RESID 15 (Q): HA 4.390 4.390 4.342 0.048 RESID 15 (Q): CA 56.000 56.000 55.045 0.955 RESID 15 (Q): CB 29.400 29.400 28.794 0.606 RESID 15 (Q): H 8.370 8.370 7.947 0.423 RESID 16 (T): N 114.900 114.900 121.622 -6.722 RESID 16 (T): CA 62.100 62.100 63.576 -1.476 RESID 16 (T): CB 69.800 69.800 69.344 0.456 RESID 16 (T): H 8.200 8.200 8.515 -0.315 RESID 17 (Q): N 122.200 122.200 127.562 -5.362 RESID 17 (Q): HA 4.430 4.430 4.163 0.267 RESID 17 (Q): CA 55.600 55.600 56.707 -1.107 RESID 17 (Q): CB 29.700 29.700 28.958 0.742 RESID 17 (Q): H 8.420 8.420 8.622 -0.202 RESID 18 (G): N 110.100 110.100 109.481 0.619 RESID 18 (G): CA 44.600 44.600 44.355 0.245 RESID 18 (G): H 8.360 8.360 8.071 0.289 RESID 19 (P): HA 4.440 4.440 4.326 0.114 RESID 19 (P): CA 63.600 63.600 64.551 -0.951 RESID 19 (P): CB 32.000 32.000 32.048 -0.048 RESID 20 (G): N 109.400 109.400 104.820 4.580 RESID 20 (G): CA 45.300 45.300 44.163 1.137 RESID 20 (G): H 8.630 8.630 8.226 0.404 RESID 21 (S): N 115.400 115.400 118.474 -3.074 RESID 21 (S): CA 63.800 63.800 58.950 4.850 RESID 21 (S): CB 69.800 69.800 63.079 6.721 RESID 21 (S): H 4.180 4.180 7.912 -3.732 RESID 22 (M): N 121.900 121.900 128.166 -6.266 RESID 22 (M): CA 55.500 55.500 56.455 -0.955 RESID 22 (M): CB 32.800 32.800 30.693 2.107 RESID 22 (M): H 8.440 8.440 9.037 -0.597 RESID 23 (S): N 116.600 116.600 115.703 0.897 RESID 23 (S): HA 4.400 4.400 4.786 -0.386 RESID 23 (S): CA 58.300 58.300 58.415 -0.115 RESID 23 (S): CB 63.700 63.700 65.710 -2.010 RESID 23 (S): H 8.290 8.290 8.305 -0.015 RESID 24 (A): N 125.700 125.700 122.201 3.499 RESID 24 (A): HA 4.290 4.290 4.464 -0.174 RESID 24 (A): CA 52.100 52.100 52.547 -0.447 RESID 24 (A): CB 19.300 19.300 20.008 -0.708 RESID 24 (A): H 8.200 8.200 7.957 0.243 RESID 25 (Q): N 118.300 118.300 119.804 -1.504 RESID 25 (Q): HA 4.510 4.510 4.627 -0.117 RESID 25 (Q): CA 54.200 54.200 55.106 -0.906 RESID 25 (Q): CB 31.300 31.300 32.403 -1.103 RESID 25 (Q): H 8.280 8.280 8.581 -0.301 RESID 26 (L): N 122.100 122.100 125.401 -3.301 RESID 26 (L): HA 4.460 4.460 4.759 -0.299 RESID 26 (L): CA 55.300 55.300 54.539 0.761 RESID 26 (L): CB 43.500 43.500 43.822 -0.322 RESID 26 (L): H 8.480 8.480 8.583 -0.103 RESID 27 (E): N 125.300 125.300 124.866 0.434 RESID 27 (E): CA 55.300 55.300 55.006 0.294 RESID 27 (E): CB 32.400 32.400 33.812 -1.412 RESID 27 (E): H 8.240 8.240 7.934 0.306 RESID 28 (K): N 125.000 125.000 119.980 5.020 RESID 28 (K): HA 4.610 4.610 5.212 -0.602 RESID 28 (K): CA 54.500 54.500 54.517 -0.017 RESID 28 (K): CB 35.700 35.700 34.237 1.463 RESID 28 (K): H 8.810 8.810 8.330 0.480 RESID 29 (K): N 128.100 128.100 125.497 2.603 RESID 29 (K): HA 5.030 5.030 4.547 0.483 RESID 29 (K): CA 55.000 55.000 54.514 0.486 RESID 29 (K): CB 36.200 36.200 33.652 2.548 RESID 29 (K): H 8.850 8.850 8.852 -0.002 RESID 30 (V): N 127.200 127.200 127.887 -0.687 RESID 30 (V): HA 3.660 3.660 4.143 -0.483 RESID 30 (V): CA 64.800 64.800 62.868 1.932 RESID 30 (V): CB 31.600 31.600 32.339 -0.739 RESID 30 (V): H 9.170 9.170 8.900 0.270 RESID 31 (L): N 129.800 129.800 129.791 0.009 RESID 31 (L): HA 4.440 4.440 4.497 -0.057 RESID 31 (L): CA 56.000 56.000 56.338 -0.338 RESID 31 (L): CB 41.800 41.800 42.447 -0.647 RESID 31 (L): H 9.020 9.020 9.035 -0.015 RESID 32 (T): N 115.700 115.700 114.910 0.790 RESID 32 (T): CA 59.300 59.300 59.948 -0.648 RESID 32 (T): CB 72.500 72.500 70.482 2.018 RESID 32 (T): H 8.220 8.220 8.098 0.122 RESID 33 (P): HA 4.290 4.290 4.630 -0.340 RESID 33 (P): CA 63.000 63.000 62.359 0.641 RESID 33 (P): CB 32.400 32.400 32.251 0.149 RESID 34 (G): N 109.400 109.400 110.340 -0.940 RESID 34 (G): CA 44.200 44.200 43.587 0.613 RESID 34 (G): H 9.010 9.010 8.687 0.323 RESID 35 (D): N 119.400 119.400 119.908 -0.508 RESID 35 (D): HA 4.330 4.330 4.374 -0.044 RESID 35 (D): CA 54.700 54.700 56.967 -2.267 RESID 35 (D): CB 39.400 39.400 41.152 -1.752 RESID 35 (D): H 8.370 8.370 8.298 0.072 RESID 36 (G): N 107.900 107.900 108.228 -0.328 RESID 36 (G): CA 46.000 46.000 46.863 -0.863 RESID 36 (G): H 8.750 8.750 8.175 0.575 RESID 37 (V): N 116.200 116.200 116.811 -0.611 RESID 37 (V): HA 4.500 4.500 4.237 0.263 RESID 37 (V): CA 62.500 62.500 63.682 -1.182 RESID 37 (V): CB 35.900 35.900 32.437 3.463 RESID 37 (V): H 8.590 8.590 7.435 1.155 RESID 38 (T): N 126.400 126.400 114.165 12.235 RESID 38 (T): HA 4.210 4.210 4.242 -0.032 RESID 38 (T): CA 63.300 63.300 61.730 1.570 RESID 38 (T): CB 65.800 65.800 67.539 -1.739 RESID 38 (T): H 10.650 10.650 7.837 2.813 RESID 39 (K): N 127.000 127.000 127.364 -0.364 RESID 39 (K): CA 53.400 53.400 54.483 -1.083 RESID 39 (K): CB 33.200 33.200 32.349 0.851 RESID 39 (K): H 8.390 8.390 7.820 0.570 RESID 40 (P): CA 62.200 62.200 62.453 -0.253 RESID 40 (P): CB 33.300 33.300 32.033 1.267 RESID 41 (Q): N 120.900 120.900 122.893 -1.993 RESID 41 (Q): HA 4.460 4.460 4.528 -0.068 RESID 41 (Q): CA 53.700 53.700 53.877 -0.177 RESID 41 (Q): CB 31.500 31.500 29.997 1.503 RESID 41 (Q): H 8.750 8.750 8.179 0.571 RESID 42 (A): N 125.700 125.700 121.720 3.980 RESID 42 (A): HA 3.780 3.780 4.186 -0.406 RESID 42 (A): CA 53.400 53.400 52.520 0.881 RESID 42 (A): CB 17.800 17.800 18.925 -1.125 RESID 42 (A): H 8.550 8.550 8.174 0.376 RESID 43 (G): N 109.700 109.700 108.263 1.437 RESID 43 (G): CA 45.200 45.200 45.069 0.131 RESID 43 (G): H 8.970 8.970 8.611 0.359 RESID 44 (K): N 120.300 120.300 120.806 -0.506 RESID 44 (K): HA 4.670 4.670 4.513 0.157 RESID 44 (K): CA 53.800 53.800 54.039 -0.239 RESID 44 (K): CB 34.100 34.100 34.651 -0.551 RESID 44 (K): H 7.920 7.920 7.391 0.529 RESID 45 (K): N 120.800 120.800 125.916 -5.116 RESID 45 (K): HA 4.520 4.520 4.372 0.148 RESID 45 (K): CA 56.300 56.300 55.582 0.718 RESID 45 (K): CB 32.900 32.900 31.569 1.331 RESID 45 (K): H 8.340 8.340 8.670 -0.330 RESID 46 (V): N 117.600 117.600 123.160 -5.560 RESID 46 (V): HA 4.560 4.560 4.470 0.090 RESID 46 (V): CA 58.900 58.900 59.789 -0.889 RESID 46 (V): CB 33.900 33.900 33.394 0.506 RESID 46 (V): H 8.560 8.560 8.524 0.036 RESID 47 (T): N 115.600 115.600 123.005 -7.405 RESID 47 (T): HA 5.100 5.100 4.870 0.231 RESID 47 (T): CA 61.600 61.600 62.282 -0.682 RESID 47 (T): CB 69.800 69.800 68.820 0.980 RESID 47 (T): H 8.130 8.130 8.799 -0.669 RESID 48 (V): N 118.100 118.100 122.667 -4.567 RESID 48 (V): HA 5.790 5.790 5.365 0.425 RESID 48 (V): CA 58.000 58.000 58.606 -0.606 RESID 48 (V): CB 35.500 35.500 35.299 0.201 RESID 48 (V): H 9.740 9.740 9.263 0.477 RESID 49 (H): N 119.000 119.000 119.955 -0.955 RESID 49 (H): HA 5.810 5.810 5.148 0.662 RESID 49 (H): CA 54.600 54.600 53.608 0.992 RESID 49 (H): CB 35.600 35.600 33.344 2.256 RESID 49 (H): H 8.630 8.630 8.900 -0.270 RESID 50 (Y): N 116.800 116.800 123.225 -6.425 RESID 50 (Y): HA 6.230 6.230 5.658 0.572 RESID 50 (Y): CA 56.000 56.000 54.976 1.024 RESID 50 (Y): CB 43.500 43.500 40.896 2.604 RESID 50 (Y): H 9.870 9.870 8.317 1.553 RESID 51 (D): N 120.400 120.400 121.974 -1.574 RESID 51 (D): HA 4.950 4.950 4.752 0.198 RESID 51 (D): CA 54.400 54.400 53.305 1.095 RESID 51 (D): CB 44.900 44.900 44.643 0.257 RESID 51 (D): H 8.840 8.840 8.512 0.328 RESID 52 (G): N 112.500 112.500 111.853 0.647 RESID 52 (G): CA 45.300 45.300 45.020 0.280 RESID 52 (G): H 9.130 9.130 8.483 0.647 RESID 53 (R): N 125.200 125.200 122.873 2.327 RESID 53 (R): HA 5.030 5.030 4.489 0.541 RESID 53 (R): CA 53.900 53.900 54.999 -1.099 RESID 53 (R): CB 34.800 34.800 34.738 0.062 RESID 53 (R): H 9.370 9.370 8.681 0.689 RESID 54 (F): N 119.400 119.400 120.947 -1.547 RESID 54 (F): HA 4.240 4.240 5.029 -0.789 RESID 54 (F): CA 57.300 57.300 56.023 1.277 RESID 54 (F): CB 37.700 37.700 38.985 -1.285 RESID 54 (F): H 8.770 8.770 8.642 0.128 RESID 55 (P): HA 4.280 4.280 4.283 -0.003 RESID 55 (P): CA 65.700 65.700 64.777 0.923 RESID 55 (P): CB 31.800 31.800 31.768 0.032 RESID 56 (D): N 113.600 113.600 117.835 -4.235 RESID 56 (D): HA 4.470 4.470 4.462 0.008 RESID 56 (D): CA 53.900 53.900 54.984 -1.084 RESID 56 (D): CB 39.800 39.800 41.324 -1.524 RESID 56 (D): H 7.780 7.780 8.167 -0.387 RESID 57 (G): N 108.700 108.700 106.665 2.035 RESID 57 (G): CA 44.900 44.900 44.719 0.181 RESID 57 (G): H 8.440 8.440 8.103 0.337 RESID 58 (K): N 122.800 122.800 123.673 -0.873 RESID 58 (K): HA 4.250 4.250 4.463 -0.213 RESID 58 (K): CA 57.500 57.500 55.795 1.705 RESID 58 (K): CB 32.600 32.600 33.853 -1.254 RESID 58 (K): H 8.230 8.230 7.741 0.489 RESID 59 (Q): N 125.800 125.800 119.324 6.476 RESID 59 (Q): HA 4.450 4.450 4.803 -0.353 RESID 59 (Q): CA 56.300 56.300 54.245 2.055 RESID 59 (Q): CB 30.900 30.900 31.631 -0.731 RESID 59 (Q): H 8.810 8.810 8.198 0.612 RESID 60 (F): N 121.200 121.200 116.105 5.095 RESID 60 (F): HA 5.100 5.100 4.823 0.277 RESID 60 (F): CA 56.500 56.500 58.252 -1.752 RESID 60 (F): CB 40.900 40.900 40.004 0.896 RESID 60 (F): H 8.340 8.340 8.401 -0.061 RESID 61 (D): N 119.100 119.100 116.956 2.144 RESID 61 (D): CA 54.700 54.700 53.408 1.292 RESID 61 (D): CB 44.200 44.200 42.578 1.622 RESID 61 (D): H 7.030 7.030 7.142 -0.112 RESID 62 (S): N 117.400 117.400 116.318 1.082 RESID 62 (S): CA 57.000 57.000 58.149 -1.149 RESID 62 (S): CB 64.800 64.800 63.042 1.758 RESID 62 (S): H 8.100 8.100 8.549 -0.449 RESID 63 (S): N 123.600 123.600 123.190 0.410 RESID 63 (S): HA 4.200 4.200 4.570 -0.370 RESID 63 (S): CA 61.300 61.300 59.587 1.712 RESID 63 (S): CB 61.300 61.300 63.354 -2.054 RESID 63 (S): H 8.070 8.070 9.102 -1.032 RESID 64 (R): N 124.000 124.000 122.099 1.901 RESID 64 (R): HA 3.620 3.620 4.118 -0.498 RESID 64 (R): CA 59.300 59.300 59.682 -0.383 RESID 64 (R): CB 28.800 28.800 29.532 -0.732 RESID 64 (R): H 8.810 8.810 8.490 0.320 RESID 65 (S): N 114.600 114.600 115.328 -0.728 RESID 65 (S): HA 4.190 4.190 4.331 -0.141 RESID 65 (S): CA 60.700 60.700 60.209 0.492 RESID 65 (S): CB 62.700 62.700 62.686 0.014 RESID 65 (S): H 7.800 7.800 8.512 -0.712 RESID 66 (R): N 118.000 118.000 120.014 -2.014 RESID 66 (R): HA 4.420 4.420 4.222 0.198 RESID 66 (R): CA 57.100 57.100 56.438 0.662 RESID 66 (R): CB 31.500 31.500 30.294 1.206 RESID 66 (R): H 7.110 7.110 7.964 -0.854 RESID 67 (G): N 106.700 106.700 107.893 -1.193 RESID 67 (G): CA 45.800 45.800 45.589 0.211 RESID 67 (G): H 7.800 7.800 7.605 0.195 RESID 68 (K): N 117.600 117.600 121.591 -3.991 RESID 68 (K): HA 5.010 5.010 4.775 0.235 RESID 68 (K): CA 53.100 53.100 53.026 0.074 RESID 68 (K): CB 34.900 34.900 33.663 1.236 RESID 68 (K): H 7.440 7.440 7.824 -0.384 RESID 69 (P): HA 4.060 4.060 5.247 -1.187 RESID 69 (P): CA 62.700 62.700 61.806 0.894 RESID 69 (P): CB 32.300 32.300 32.686 -0.386 RESID 70 (F): N 123.200 123.200 121.893 1.307 RESID 70 (F): HA 5.040 5.040 4.976 0.064 RESID 70 (F): CA 57.100 57.100 56.448 0.652 RESID 70 (F): CB 42.900 42.900 43.242 -0.342 RESID 70 (F): H 9.180 9.180 9.206 -0.026 RESID 71 (Q): N 126.000 126.000 125.014 0.986 RESID 71 (Q): HA 5.750 5.750 5.303 0.447 RESID 71 (Q): CA 53.300 53.300 54.014 -0.714 RESID 71 (Q): CB 32.900 32.900 30.979 1.921 RESID 71 (Q): H 8.020 8.020 7.987 0.033 RESID 72 (F): N 116.800 116.800 120.177 -3.377 RESID 72 (F): HA 4.700 4.700 4.834 -0.134 RESID 72 (F): CA 55.500 55.500 55.908 -0.408 RESID 72 (F): CB 40.900 40.900 41.542 -0.642 RESID 72 (F): H 8.110 8.110 8.551 -0.441 RESID 73 (T): N 118.800 118.800 118.434 0.366 RESID 73 (T): HA 3.960 3.960 4.477 -0.517 RESID 73 (T): CA 62.600 62.600 62.953 -0.353 RESID 73 (T): CB 67.500 67.500 68.214 -0.714 RESID 73 (T): H 9.080 9.080 8.646 0.434 RESID 74 (L): N 132.500 132.500 129.526 2.974 RESID 74 (L): HA 4.140 4.140 4.203 -0.063 RESID 74 (L): CA 56.800 56.800 56.148 0.652 RESID 74 (L): CB 41.800 41.800 42.438 -0.638 RESID 74 (L): H 8.220 8.220 8.598 -0.378 RESID 75 (G): N 118.100 118.100 114.736 3.364 RESID 75 (G): CA 46.200 46.200 44.745 1.455 RESID 75 (G): H 9.850 9.850 8.618 1.232 RESID 76 (A): N 120.600 120.600 124.467 -3.867 RESID 76 (A): HA 4.500 4.500 4.546 -0.046 RESID 76 (A): CA 51.900 51.900 51.454 0.446 RESID 76 (A): CB 20.200 20.200 20.184 0.016 RESID 76 (A): H 7.550 7.550 7.756 -0.206 RESID 77 (G): N 110.500 110.500 105.457 5.043 RESID 77 (G): CA 46.400 46.400 45.613 0.787 RESID 77 (G): H 8.790 8.790 8.673 0.117 RESID 78 (E): N 119.400 119.400 120.562 -1.162 RESID 78 (E): HA 4.150 4.150 4.308 -0.158 RESID 78 (E): CA 57.200 57.200 56.956 0.244 RESID 78 (E): CB 30.900 30.900 30.279 0.621 RESID 78 (E): H 9.240 9.240 8.171 1.069 RESID 79 (V): N 108.600 108.600 114.370 -5.770 RESID 79 (V): HA 4.220 4.220 4.403 -0.183 RESID 79 (V): CA 57.300 57.300 60.027 -2.727 RESID 79 (V): CB 35.400 35.400 34.346 1.054 RESID 79 (V): H 6.760 6.760 7.259 -0.499 RESID 80 (I): N 111.800 111.800 116.597 -4.797 RESID 80 (I): HA 3.800 3.800 4.538 -0.738 RESID 80 (I): CA 61.800 61.800 59.947 1.853 RESID 80 (I): CB 38.000 38.000 39.403 -1.403 RESID 80 (I): H 7.300 7.300 8.277 -0.977 RESID 81 (K): N 124.700 124.700 121.684 3.016 RESID 81 (K): HA 4.160 4.160 3.975 0.185 RESID 81 (K): CA 59.700 59.700 59.041 0.659 RESID 81 (K): CB 32.800 32.800 31.609 1.191 RESID 81 (K): H 8.880 8.880 8.810 0.070 RESID 82 (G): N 101.700 101.700 108.098 -6.398 RESID 82 (G): CA 47.300 47.300 46.678 0.622 RESID 82 (G): H 9.580 9.580 8.323 1.257 RESID 83 (W): N 119.300 119.300 121.921 -2.621 RESID 83 (W): HA 4.010 4.010 4.299 -0.289 RESID 83 (W): CA 59.300 59.300 58.229 1.071 RESID 83 (W): CB 29.100 29.100 28.863 0.237 RESID 83 (W): H 7.450 7.450 7.264 0.186 RESID 84 (D): N 120.900 120.900 120.099 0.801 RESID 84 (D): HA 4.000 4.000 4.370 -0.370 RESID 84 (D): CA 58.200 58.200 58.178 0.022 RESID 84 (D): CB 41.000 41.000 40.969 0.031 RESID 84 (D): H 7.120 7.120 8.492 -1.372 RESID 85 (Q): N 114.500 114.500 118.773 -4.273 RESID 85 (Q): HA 4.000 4.000 4.019 -0.019 RESID 85 (Q): CA 58.200 58.200 58.378 -0.178 RESID 85 (Q): CB 28.900 28.900 28.827 0.073 RESID 85 (Q): H 8.360 8.360 7.986 0.374 RESID 86 (G): N 106.300 106.300 108.049 -1.749 RESID 86 (G): CA 47.700 47.700 46.647 1.053 RESID 86 (G): H 7.960 7.960 7.779 0.181 RESID 87 (V): N 125.300 125.300 120.307 4.993 RESID 87 (V): HA 3.630 3.630 3.983 -0.353 RESID 87 (V): CA 66.400 66.400 64.360 2.040 RESID 87 (V): CB 30.300 30.300 32.291 -1.991 RESID 87 (V): H 9.090 9.090 7.918 1.172 RESID 88 (A): N 116.500 116.500 122.252 -5.752 RESID 88 (A): HA 3.990 3.990 4.234 -0.244 RESID 88 (A): CA 54.300 54.300 54.500 -0.200 RESID 88 (A): CB 18.600 18.600 18.642 -0.042 RESID 88 (A): H 6.750 6.750 7.834 -1.084 RESID 89 (T): N 105.500 105.500 112.112 -6.612 RESID 89 (T): HA 4.520 4.520 4.384 0.136 RESID 89 (T): CA 62.300 62.300 63.050 -0.750 RESID 89 (T): CB 71.100 71.100 69.370 1.730 RESID 89 (T): H 7.400 7.400 8.103 -0.703 RESID 90 (M): N 122.400 122.400 116.609 5.791 RESID 90 (M): CA 56.200 56.200 54.233 1.967 RESID 90 (M): CB 36.800 36.800 35.881 0.919 RESID 90 (M): H 7.550 7.550 7.340 0.210 RESID 91 (T): N 105.200 105.200 108.597 -3.397 RESID 91 (T): HA 5.120 5.120 4.878 0.242 RESID 91 (T): CA 59.800 59.800 59.135 0.665 RESID 91 (T): CB 71.900 71.900 72.367 -0.467 RESID 91 (T): H 7.350 7.350 7.699 -0.349 RESID 92 (L): N 121.200 121.200 121.614 -0.414 RESID 92 (L): HA 3.600 3.600 3.876 -0.276 RESID 92 (L): CA 58.100 58.100 56.172 1.929 RESID 92 (L): CB 43.400 43.400 42.656 0.744 RESID 92 (L): H 8.180 8.180 8.210 -0.030 RESID 93 (G): N 115.800 115.800 112.548 3.252 RESID 93 (G): CA 44.700 44.700 45.096 -0.396 RESID 93 (G): H 8.490 8.490 8.918 -0.428 RESID 94 (E): N 123.700 123.700 120.935 2.765 RESID 94 (E): HA 4.290 4.290 4.884 -0.594 RESID 94 (E): CA 56.100 56.100 54.856 1.244 RESID 94 (E): CB 33.500 33.500 32.261 1.239 RESID 94 (E): H 8.650 8.650 7.668 0.982 RESID 95 (K): N 124.200 124.200 128.204 -4.004 RESID 95 (K): HA 5.560 5.560 4.950 0.610 RESID 95 (K): CA 54.600 54.600 55.212 -0.612 RESID 95 (K): CB 35.300 35.300 34.727 0.573 RESID 95 (K): H 8.950 8.950 8.830 0.120 RESID 96 (A): N 129.100 129.100 129.604 -0.504 RESID 96 (A): HA 4.990 4.990 5.045 -0.055 RESID 96 (A): CA 50.500 50.500 50.231 0.269 RESID 96 (A): CB 23.900 23.900 23.197 0.703 RESID 96 (A): H 9.530 9.530 9.425 0.105 RESID 97 (L): N 122.200 122.200 124.228 -2.028 RESID 97 (L): HA 5.180 5.180 4.787 0.393 RESID 97 (L): CA 53.000 53.000 54.066 -1.066 RESID 97 (L): CB 45.800 45.800 43.010 2.790 RESID 97 (L): H 9.100 9.100 8.768 0.332 RESID 98 (F): N 125.800 125.800 129.855 -4.055 RESID 98 (F): HA 5.700 5.700 5.484 0.216 RESID 98 (F): CA 56.500 56.500 56.014 0.486 RESID 98 (F): CB 42.300 42.300 43.262 -0.962 RESID 98 (F): H 9.940 9.940 9.447 0.493 RESID 99 (T): N 121.600 121.600 123.974 -2.374 RESID 99 (T): CA 63.500 63.500 62.615 0.885 RESID 99 (T): CB 68.600 68.600 68.739 -0.139 RESID 99 (T): H 9.100 9.100 8.642 0.458 RESID 100 (I): N 127.400 127.400 129.123 -1.723 RESID 100 (I): CA 58.700 58.700 56.774 1.926 RESID 100 (I): CB 39.400 39.400 38.872 0.528 RESID 100 (I): H 9.880 9.880 8.966 0.914 RESID 101 (P): CA 62.200 62.200 62.728 -0.528 RESID 101 (P): CB 32.500 32.500 31.884 0.616 RESID 102 (Y): N 118.100 118.100 120.490 -2.390 RESID 102 (Y): HA 4.470 4.470 4.095 0.375 RESID 102 (Y): CA 61.100 61.100 60.686 0.414 RESID 102 (Y): CB 37.000 37.000 37.248 -0.248 RESID 102 (Y): H 8.450 8.450 8.714 -0.264 RESID 103 (Q): N 123.800 123.800 115.400 8.400 RESID 103 (Q): HA 4.050 4.050 3.955 0.095 RESID 103 (Q): CA 59.500 59.500 57.031 2.469 RESID 103 (Q): CB 27.300 27.300 28.041 -0.741 RESID 103 (Q): H 9.080 9.080 7.510 1.570 RESID 104 (L): N 116.800 116.800 118.022 -1.222 RESID 104 (L): HA 4.520 4.520 4.492 0.028 RESID 104 (L): CA 53.100 53.100 53.850 -0.750 RESID 104 (L): CB 43.400 43.400 41.732 1.668 RESID 104 (L): H 7.790 7.790 7.640 0.150 RESID 105 (A): N 125.400 125.400 121.150 4.250 RESID 105 (A): HA 4.470 4.470 4.358 0.112 RESID 105 (A): CA 51.000 51.000 52.169 -1.169 RESID 105 (A): CB 18.900 18.900 19.957 -1.057 RESID 105 (A): H 7.780 7.780 7.269 0.511 RESID 106 (Y): N 122.000 122.000 117.863 4.137 RESID 106 (Y): HA 4.610 4.610 4.611 -0.001 RESID 106 (Y): CA 59.300 59.300 57.824 1.476 RESID 106 (Y): CB 37.400 37.400 37.957 -0.557 RESID 106 (Y): H 9.430 9.430 9.092 0.338 RESID 107 (G): N 105.500 105.500 109.512 -4.012 RESID 107 (G): CA 46.500 46.500 46.441 0.059 RESID 107 (G): H 8.490 8.490 8.386 0.104 RESID 108 (E): HA 3.510 3.510 4.210 -0.700 RESID 108 (E): CA 59.500 59.500 59.676 -0.176 RESID 108 (E): CB 29.600 29.600 29.649 -0.049 RESID 109 (R): N 115.900 115.900 118.331 -2.431 RESID 109 (R): HA 4.180 4.180 4.109 0.071 RESID 109 (R): CA 57.400 57.400 56.707 0.693 RESID 109 (R): CB 30.700 30.700 30.779 -0.079 RESID 109 (R): H 8.840 8.840 7.666 1.174 RESID 110 (G): N 130.700 130.700 108.170 22.530 RESID 110 (G): CA 44.800 44.800 45.165 -0.365 RESID 110 (G): H 7.140 7.140 8.303 -1.163 RESID 111 (Y): N 119.700 119.700 122.354 -2.654 RESID 111 (Y): CA 54.500 54.500 59.619 -5.119 RESID 111 (Y): CB 38.600 38.600 36.995 1.605 RESID 111 (Y): H 8.570 8.570 8.877 -0.307 RESID 113 (P): CA 63.800 63.800 64.470 -0.670 RESID 113 (P): CB 34.300 34.300 31.994 2.306 RESID 114 (V): N 122.900 122.900 111.962 10.938 RESID 114 (V): HA 3.850 3.850 4.143 -0.293 RESID 114 (V): CA 65.600 65.600 62.781 2.819 RESID 114 (V): CB 33.000 33.000 31.828 1.171 RESID 114 (V): H 7.870 7.870 7.593 0.277 RESID 115 (I): N 118.100 118.100 122.104 -4.004 RESID 115 (I): CA 56.300 56.300 56.862 -0.562 RESID 115 (I): CB 37.700 37.700 38.531 -0.831 RESID 115 (I): H 7.550 7.550 7.834 -0.284 RESID 117 (P): HA 3.620 3.620 4.391 -0.771 RESID 117 (P): CA 63.400 63.400 62.731 0.669 RESID 117 (P): CB 32.800 32.800 32.441 0.358 RESID 118 (K): N 115.100 115.100 116.638 -1.538 RESID 118 (K): HA 2.580 2.580 3.691 -1.111 RESID 118 (K): CA 57.900 57.900 57.309 0.591 RESID 118 (K): CB 29.700 29.700 29.910 -0.210 RESID 118 (K): H 7.330 7.330 8.261 -0.931 RESID 119 (A): N 121.900 121.900 119.470 2.430 RESID 119 (A): HA 4.450 4.450 4.682 -0.232 RESID 119 (A): CA 52.700 52.700 50.442 2.258 RESID 119 (A): CB 20.100 20.100 21.844 -1.744 RESID 119 (A): H 7.900 7.900 7.786 0.114 RESID 120 (T): N 121.800 121.800 117.858 3.942 RESID 120 (T): CA 63.100 63.100 63.903 -0.803 RESID 120 (T): CB 69.800 69.800 69.532 0.268 RESID 120 (T): H 8.170 8.170 8.145 0.025 RESID 121 (L): N 124.200 124.200 127.856 -3.656 RESID 121 (L): CA 53.100 53.100 52.939 0.161 RESID 121 (L): CB 46.300 46.300 45.600 0.700 RESID 121 (L): H 8.640 8.640 8.966 -0.326 RESID 122 (V): N 122.200 122.200 123.511 -1.311 RESID 122 (V): HA 5.290 5.290 4.660 0.630 RESID 122 (V): CA 60.700 60.700 61.358 -0.658 RESID 122 (V): CB 33.300 33.300 33.721 -0.421 RESID 122 (V): H 8.860 8.860 8.637 0.223 RESID 123 (F): N 122.900 122.900 124.658 -1.758 RESID 123 (F): HA 5.400 5.400 5.458 -0.058 RESID 123 (F): CA 55.400 55.400 56.072 -0.672 RESID 123 (F): CB 44.000 44.000 42.840 1.160 RESID 123 (F): H 9.620 9.620 9.395 0.225 RESID 124 (E): N 125.500 125.500 125.764 -0.264 RESID 124 (E): HA 5.900 5.900 4.621 1.279 RESID 124 (E): CA 55.600 55.600 56.452 -0.852 RESID 124 (E): CB 31.800 31.800 30.298 1.502 RESID 124 (E): H 9.180 9.180 8.973 0.207 RESID 125 (V): N 128.100 128.100 122.308 5.792 RESID 125 (V): CA 61.300 61.300 59.603 1.697 RESID 125 (V): CB 35.800 35.800 34.890 0.910 RESID 125 (V): H 9.600 9.600 9.036 0.564 RESID 126 (E): N 128.500 128.500 126.292 2.208 RESID 126 (E): HA 5.630 5.630 5.343 0.287 RESID 126 (E): CA 53.500 53.500 54.466 -0.966 RESID 126 (E): CB 34.000 34.000 34.477 -0.477 RESID 126 (E): H 9.420 9.420 9.053 0.367 RESID 127 (L): N 127.900 127.900 129.115 -1.215 RESID 127 (L): CA 55.100 55.100 54.871 0.229 RESID 127 (L): CB 41.400 41.400 41.240 0.160 RESID 127 (L): H 8.720 8.720 8.994 -0.274 RESID 128 (L): N 128.700 128.700 129.199 -0.499 RESID 128 (L): HA 4.400 4.400 4.392 0.008 RESID 128 (L): CA 55.900 55.900 56.238 -0.338 RESID 128 (L): CB 43.700 43.700 42.638 1.062 RESID 128 (L): H 8.690 8.690 8.802 -0.112 RESID 129 (A): N 118.600 118.600 116.093 2.507 RESID 129 (A): HA 4.460 4.460 4.496 -0.036 RESID 129 (A): CA 52.800 52.800 51.926 0.874 RESID 129 (A): CB 21.100 21.100 21.717 -0.617 RESID 129 (A): H 7.810 7.810 8.099 -0.289 N HA C CA CB H RESID 9 (M): -5.936 0.059 ----- -2.378 -0.239 0.041 RESID 10 (G): 4.754 ----- ----- 0.601 ----- 0.158 RESID 11 (T): -0.770 -0.345 ----- 0.534 0.423 0.402 RESID 12 (L): -1.196 -0.161 ----- -1.122 -0.939 -0.141 RESID 13 (E): 0.235 -0.149 ----- 1.066 2.139 -0.211 RESID 14 (A): 2.137 0.128 ----- -0.330 -0.207 0.681 RESID 15 (Q): -0.624 0.048 ----- 0.955 0.606 0.423 RESID 16 (T): -6.722 ----- ----- -1.476 0.456 -0.315 RESID 17 (Q): -5.362 0.267 ----- -1.107 0.742 -0.202 RESID 18 (G): 0.619 ----- ----- 0.245 ----- 0.289 RESID 19 (P): ----- 0.114 ----- -0.951 -0.048 ----- RESID 20 (G): 4.580 ----- ----- 1.137 ----- 0.404 RESID 21 (S): -3.074 ----- ----- 4.850 6.721 -3.732 RESID 22 (M): -6.266 ----- ----- -0.955 2.107 -0.597 RESID 23 (S): 0.897 -0.386 ----- -0.115 -2.010 -0.015 RESID 24 (A): 3.499 -0.174 ----- -0.447 -0.708 0.243 RESID 25 (Q): -1.504 -0.117 ----- -0.906 -1.103 -0.301 RESID 26 (L): -3.301 -0.299 ----- 0.761 -0.322 -0.103 RESID 27 (E): 0.434 ----- ----- 0.294 -1.412 0.306 RESID 28 (K): 5.020 -0.602 ----- -0.017 1.463 0.480 RESID 29 (K): 2.603 0.483 ----- 0.486 2.548 -0.002 RESID 30 (V): -0.687 -0.483 ----- 1.932 -0.739 0.270 RESID 31 (L): 0.009 -0.057 ----- -0.338 -0.647 -0.015 RESID 32 (T): 0.790 ----- ----- -0.648 2.018 0.122 RESID 33 (P): ----- -0.340 ----- 0.641 0.149 ----- RESID 34 (G): -0.940 ----- ----- 0.613 ----- 0.323 RESID 35 (D): -0.508 -0.044 ----- -2.267 -1.752 0.072 RESID 36 (G): -0.328 ----- ----- -0.863 ----- 0.575 RESID 37 (V): -0.611 0.263 ----- -1.182 3.463 1.155 RESID 38 (T): 12.235 -0.032 ----- 1.570 -1.739 2.813 RESID 39 (K): -0.364 ----- ----- -1.083 0.851 0.570 RESID 40 (P): ----- ----- ----- -0.253 1.267 ----- RESID 41 (Q): -1.993 -0.068 ----- -0.177 1.503 0.571 RESID 42 (A): 3.980 -0.406 ----- 0.881 -1.125 0.376 RESID 43 (G): 1.437 ----- ----- 0.131 ----- 0.359 RESID 44 (K): -0.506 0.157 ----- -0.239 -0.551 0.529 RESID 45 (K): -5.116 0.148 ----- 0.718 1.331 -0.330 RESID 46 (V): -5.560 0.090 ----- -0.889 0.506 0.036 RESID 47 (T): -7.405 0.231 ----- -0.682 0.980 -0.669 RESID 48 (V): -4.567 0.425 ----- -0.606 0.201 0.477 RESID 49 (H): -0.955 0.662 ----- 0.992 2.256 -0.270 RESID 50 (Y): -6.425 0.572 ----- 1.024 2.604 1.553 RESID 51 (D): -1.574 0.198 ----- 1.095 0.257 0.328 RESID 52 (G): 0.647 ----- ----- 0.280 ----- 0.647 RESID 53 (R): 2.327 0.541 ----- -1.099 0.062 0.689 RESID 54 (F): -1.547 -0.789 ----- 1.277 -1.285 0.128 RESID 55 (P): ----- -0.003 ----- 0.923 0.032 ----- RESID 56 (D): -4.235 0.008 ----- -1.084 -1.524 -0.387 RESID 57 (G): 2.035 ----- ----- 0.181 ----- 0.337 RESID 58 (K): -0.873 -0.213 ----- 1.705 -1.254 0.489 RESID 59 (Q): 6.476 -0.353 ----- 2.055 -0.731 0.612 RESID 60 (F): 5.095 0.277 ----- -1.752 0.896 -0.061 RESID 61 (D): 2.144 ----- ----- 1.292 1.622 -0.112 RESID 62 (S): 1.082 ----- ----- -1.149 1.758 -0.449 RESID 63 (S): 0.410 -0.370 ----- 1.712 -2.054 -1.032 RESID 64 (R): 1.901 -0.498 ----- -0.383 -0.732 0.320 RESID 65 (S): -0.728 -0.141 ----- 0.492 0.014 -0.712 RESID 66 (R): -2.014 0.198 ----- 0.662 1.206 -0.854 RESID 67 (G): -1.193 ----- ----- 0.211 ----- 0.195 RESID 68 (K): -3.991 0.235 ----- 0.074 1.236 -0.384 RESID 69 (P): ----- -1.187 ----- 0.894 -0.386 ----- RESID 70 (F): 1.307 0.064 ----- 0.652 -0.342 -0.026 RESID 71 (Q): 0.986 0.447 ----- -0.714 1.921 0.033 RESID 72 (F): -3.377 -0.134 ----- -0.408 -0.642 -0.441 RESID 73 (T): 0.366 -0.517 ----- -0.353 -0.714 0.434 RESID 74 (L): 2.974 -0.063 ----- 0.652 -0.638 -0.378 RESID 75 (G): 3.364 ----- ----- 1.455 ----- 1.232 RESID 76 (A): -3.867 -0.046 ----- 0.446 0.016 -0.206 RESID 77 (G): 5.043 ----- ----- 0.787 ----- 0.117 RESID 78 (E): -1.162 -0.158 ----- 0.244 0.621 1.069 RESID 79 (V): -5.770 -0.183 ----- -2.727 1.054 -0.499 RESID 80 (I): -4.797 -0.738 ----- 1.853 -1.403 -0.977 RESID 81 (K): 3.016 0.185 ----- 0.659 1.191 0.070 RESID 82 (G): -6.398 ----- ----- 0.622 ----- 1.257 RESID 83 (W): -2.621 -0.289 ----- 1.071 0.237 0.186 RESID 84 (D): 0.801 -0.370 ----- 0.022 0.031 -1.372 RESID 85 (Q): -4.273 -0.019 ----- -0.178 0.073 0.374 RESID 86 (G): -1.749 ----- ----- 1.053 ----- 0.181 RESID 87 (V): 4.993 -0.353 ----- 2.040 -1.991 1.172 RESID 88 (A): -5.752 -0.244 ----- -0.200 -0.042 -1.084 RESID 89 (T): -6.612 0.136 ----- -0.750 1.730 -0.703 RESID 90 (M): 5.791 ----- ----- 1.967 0.919 0.210 RESID 91 (T): -3.397 0.242 ----- 0.665 -0.467 -0.349 RESID 92 (L): -0.414 -0.276 ----- 1.929 0.744 -0.030 RESID 93 (G): 3.252 ----- ----- -0.396 ----- -0.428 RESID 94 (E): 2.765 -0.594 ----- 1.244 1.239 0.982 RESID 95 (K): -4.004 0.610 ----- -0.612 0.573 0.120 RESID 96 (A): -0.504 -0.055 ----- 0.269 0.703 0.105 RESID 97 (L): -2.028 0.393 ----- -1.066 2.790 0.332 RESID 98 (F): -4.055 0.216 ----- 0.486 -0.962 0.493 RESID 99 (T): -2.374 ----- ----- 0.885 -0.139 0.458 RESID 100 (I): -1.723 ----- ----- 1.926 0.528 0.914 RESID 101 (P): ----- ----- ----- -0.528 0.616 ----- RESID 102 (Y): -2.390 0.375 ----- 0.414 -0.248 -0.264 RESID 103 (Q): 8.400 0.095 ----- 2.469 -0.741 1.570 RESID 104 (L): -1.222 0.028 ----- -0.750 1.668 0.150 RESID 105 (A): 4.250 0.112 ----- -1.169 -1.057 0.511 RESID 106 (Y): 4.137 -0.001 ----- 1.476 -0.557 0.338 RESID 107 (G): -4.012 ----- ----- 0.059 ----- 0.104 RESID 108 (E): ----- -0.700 ----- -0.176 -0.049 ----- RESID 109 (R): -2.431 0.071 ----- 0.693 -0.079 1.174 RESID 110 (G): 22.530 ----- ----- -0.365 ----- -1.163 RESID 111 (Y): -2.654 ----- ----- -5.119 1.605 -0.307 RESID 113 (P): ----- ----- ----- -0.670 2.306 ----- RESID 114 (V): 10.938 -0.293 ----- 2.819 1.171 0.277 RESID 115 (I): -4.004 ----- ----- -0.562 -0.831 -0.284 RESID 117 (P): ----- -0.771 ----- 0.669 0.358 ----- RESID 118 (K): -1.538 -1.111 ----- 0.591 -0.210 -0.931 RESID 119 (A): 2.430 -0.232 ----- 2.258 -1.744 0.114 RESID 120 (T): 3.942 ----- ----- -0.803 0.268 0.025 RESID 121 (L): -3.656 ----- ----- 0.161 0.700 -0.326 RESID 122 (V): -1.311 0.630 ----- -0.658 -0.421 0.223 RESID 123 (F): -1.758 -0.058 ----- -0.672 1.160 0.225 RESID 124 (E): -0.264 1.279 ----- -0.852 1.502 0.207 RESID 125 (V): 5.792 ----- ----- 1.697 0.910 0.564 RESID 126 (E): 2.208 0.287 ----- -0.966 -0.477 0.367 RESID 127 (L): -1.215 ----- ----- 0.229 0.160 -0.274 RESID 128 (L): -0.499 0.008 ----- -0.338 1.062 -0.112 RESID 129 (A): 2.507 -0.036 ----- 0.874 -0.617 -0.289 DATA CS_STAT_INFO N RMS: 4.312 ppm Count: 110 Average Difference: 0.105 +/- 4.331 ppm DATA CS_STAT_INFO HA RMS: 0.448 ppm Count: 113 Average Difference: -0.021 +/- 0.450 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.243 ppm Count: 120 Average Difference: -0.183 +/- 1.235 ppm DATA CS_STAT_INFO CB RMS: 1.375 ppm Count: 104 Average Difference: -0.340 +/- 1.339 ppm DATA CS_STAT_INFO HN RMS: 0.717 ppm Count: 110 Average Difference: -0.102 +/- 0.713 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 8 (H): CA 54.700 54.700 55.839 -1.139 RESID 8 (H): CB 31.200 31.200 30.280 0.920 RESID 9 (M): N 120.000 120.000 120.398 -0.398 RESID 9 (M): HA 4.280 4.280 4.754 -0.474 RESID 9 (M): CA 55.500 55.500 55.837 -0.337 RESID 9 (M): CB 32.500 32.500 34.121 -1.621 RESID 9 (M): H 8.110 8.110 8.451 -0.341 RESID 10 (G): N 109.800 109.800 113.231 -3.431 RESID 10 (G): CA 45.300 45.300 44.858 0.442 RESID 10 (G): H 8.440 8.440 8.578 -0.138 RESID 11 (T): N 113.600 113.600 120.731 -7.131 RESID 11 (T): HA 4.330 4.330 4.356 -0.026 RESID 11 (T): CA 62.000 62.000 62.353 -0.353 RESID 11 (T): CB 69.900 69.900 69.169 0.731 RESID 11 (T): H 8.070 8.070 8.282 -0.212 RESID 12 (L): N 124.200 124.200 128.787 -4.587 RESID 12 (L): HA 4.320 4.320 4.450 -0.130 RESID 12 (L): CA 55.500 55.500 54.637 0.863 RESID 12 (L): CB 42.100 42.100 42.737 -0.637 RESID 12 (L): H 8.380 8.380 8.531 -0.151 RESID 13 (E): N 121.600 121.600 126.410 -4.810 RESID 13 (E): HA 4.200 4.200 4.420 -0.220 RESID 13 (E): CA 56.900 56.900 55.820 1.080 RESID 13 (E): CB 30.000 30.000 30.343 -0.343 RESID 13 (E): H 8.430 8.430 8.543 -0.113 RESID 14 (A): N 124.400 124.400 126.994 -2.594 RESID 14 (A): HA 4.270 4.270 4.571 -0.301 RESID 14 (A): CA 52.700 52.700 51.503 1.197 RESID 14 (A): CB 19.100 19.100 19.437 -0.337 RESID 14 (A): H 8.290 8.290 8.362 -0.072 RESID 15 (Q): N 119.100 119.100 122.876 -3.776 RESID 15 (Q): HA 4.390 4.390 4.466 -0.076 RESID 15 (Q): CA 56.000 56.000 55.200 0.800 RESID 15 (Q): CB 29.400 29.400 29.634 -0.234 RESID 15 (Q): H 8.370 8.370 8.571 -0.201 RESID 16 (T): N 114.900 114.900 113.123 1.777 RESID 16 (T): CA 62.100 62.100 61.900 0.200 RESID 16 (T): CB 69.800 69.800 69.480 0.320 RESID 16 (T): H 8.200 8.200 8.183 0.017 RESID 17 (Q): N 122.200 122.200 122.309 -0.109 RESID 17 (Q): HA 4.430 4.430 4.603 -0.173 RESID 17 (Q): CA 55.600 55.600 55.486 0.114 RESID 17 (Q): CB 29.700 29.700 29.688 0.012 RESID 17 (Q): H 8.420 8.420 8.484 -0.064 RESID 18 (G): N 110.100 110.100 107.560 2.540 RESID 18 (G): CA 44.600 44.600 45.059 -0.459 RESID 18 (G): H 8.360 8.360 8.148 0.212 RESID 19 (P): HA 4.440 4.440 4.352 0.088 RESID 19 (P): CA 63.600 63.600 63.596 0.004 RESID 19 (P): CB 32.000 32.000 32.276 -0.276 RESID 20 (G): N 109.400 109.400 108.544 0.856 RESID 20 (G): CA 45.300 45.300 45.256 0.044 RESID 20 (G): H 8.630 8.630 8.223 0.407 RESID 21 (S): N 115.400 115.400 118.711 -3.311 RESID 21 (S): CA 63.800 63.800 56.941 6.859 RESID 21 (S): CB 69.800 69.800 64.058 5.742 RESID 21 (S): H 4.180 4.180 8.147 -3.967 RESID 22 (M): N 121.900 121.900 119.865 2.035 RESID 22 (M): CA 55.500 55.500 55.680 -0.180 RESID 22 (M): CB 32.800 32.800 32.473 0.327 RESID 22 (M): H 8.440 8.440 8.439 0.001 RESID 23 (S): N 116.600 116.600 117.717 -1.117 RESID 23 (S): HA 4.400 4.400 4.453 -0.053 RESID 23 (S): CA 58.300 58.300 58.164 0.136 RESID 23 (S): CB 63.700 63.700 63.794 -0.094 RESID 23 (S): H 8.290 8.290 7.690 0.600 RESID 24 (A): N 125.700 125.700 124.121 1.579 RESID 24 (A): HA 4.290 4.290 4.433 -0.143 RESID 24 (A): CA 52.100 52.100 51.755 0.345 RESID 24 (A): CB 19.300 19.300 18.251 1.049 RESID 24 (A): H 8.200 8.200 8.821 -0.621 RESID 25 (Q): N 118.300 118.300 123.215 -4.915 RESID 25 (Q): HA 4.510 4.510 4.332 0.178 RESID 25 (Q): CA 54.200 54.200 54.894 -0.694 RESID 25 (Q): CB 31.300 31.300 30.121 1.179 RESID 25 (Q): H 8.280 8.280 7.991 0.289 RESID 26 (L): N 122.100 122.100 126.905 -4.805 RESID 26 (L): HA 4.460 4.460 4.468 -0.008 RESID 26 (L): CA 55.300 55.300 54.166 1.134 RESID 26 (L): CB 43.500 43.500 43.483 0.017 RESID 26 (L): H 8.480 8.480 8.464 0.016 RESID 27 (E): N 125.300 125.300 127.152 -1.852 RESID 27 (E): CA 55.300 55.300 55.174 0.126 RESID 27 (E): CB 32.400 32.400 31.372 1.028 RESID 27 (E): H 8.240 8.240 8.058 0.182 RESID 28 (K): N 125.000 125.000 125.438 -0.438 RESID 28 (K): HA 4.610 4.610 4.974 -0.364 RESID 28 (K): CA 54.500 54.500 54.696 -0.196 RESID 28 (K): CB 35.700 35.700 33.096 2.604 RESID 28 (K): H 8.810 8.810 8.540 0.270 RESID 29 (K): N 128.100 128.100 126.514 1.586 RESID 29 (K): HA 5.030 5.030 4.610 0.420 RESID 29 (K): CA 55.000 55.000 54.890 0.110 RESID 29 (K): CB 36.200 36.200 35.334 0.867 RESID 29 (K): H 8.850 8.850 8.925 -0.075 RESID 30 (V): N 127.200 127.200 128.152 -0.952 RESID 30 (V): HA 3.660 3.660 3.939 -0.279 RESID 30 (V): CA 64.800 64.800 63.567 1.233 RESID 30 (V): CB 31.600 31.600 31.571 0.029 RESID 30 (V): H 9.170 9.170 8.853 0.317 RESID 31 (L): N 129.800 129.800 129.862 -0.062 RESID 31 (L): HA 4.440 4.440 4.417 0.023 RESID 31 (L): CA 56.000 56.000 56.356 -0.356 RESID 31 (L): CB 41.800 41.800 42.715 -0.915 RESID 31 (L): H 9.020 9.020 8.644 0.376 RESID 32 (T): N 115.700 115.700 114.106 1.594 RESID 32 (T): CA 59.300 59.300 60.561 -1.261 RESID 32 (T): CB 72.500 72.500 71.145 1.355 RESID 32 (T): H 8.220 8.220 8.131 0.089 RESID 33 (P): HA 4.290 4.290 4.652 -0.362 RESID 33 (P): CA 63.000 63.000 62.380 0.620 RESID 33 (P): CB 32.400 32.400 32.748 -0.348 RESID 34 (G): N 109.400 109.400 110.505 -1.105 RESID 34 (G): CA 44.200 44.200 44.372 -0.172 RESID 34 (G): H 9.010 9.010 8.451 0.559 RESID 35 (D): N 119.400 119.400 121.476 -2.076 RESID 35 (D): HA 4.330 4.330 4.533 -0.203 RESID 35 (D): CA 54.700 54.700 55.851 -1.151 RESID 35 (D): CB 39.400 39.400 41.796 -2.396 RESID 35 (D): H 8.370 8.370 8.150 0.220 RESID 36 (G): N 107.900 107.900 106.965 0.935 RESID 36 (G): CA 46.000 46.000 46.524 -0.524 RESID 36 (G): H 8.750 8.750 8.370 0.380 RESID 37 (V): N 116.200 116.200 115.239 0.961 RESID 37 (V): HA 4.500 4.500 4.153 0.347 RESID 37 (V): CA 62.500 62.500 62.282 0.218 RESID 37 (V): CB 35.900 35.900 32.198 3.702 RESID 37 (V): H 8.590 8.590 7.568 1.022 RESID 38 (T): N 126.400 126.400 113.228 13.172 RESID 38 (T): HA 4.210 4.210 4.280 -0.070 RESID 38 (T): CA 63.300 63.300 61.521 1.779 RESID 38 (T): CB 65.800 65.800 68.080 -2.280 RESID 38 (T): H 10.650 10.650 7.744 2.906 RESID 39 (K): N 127.000 127.000 126.999 0.001 RESID 39 (K): CA 53.400 53.400 53.951 -0.551 RESID 39 (K): CB 33.200 33.200 32.623 0.577 RESID 39 (K): H 8.390 8.390 7.919 0.471 RESID 40 (P): CA 62.200 62.200 62.794 -0.594 RESID 40 (P): CB 33.300 33.300 32.198 1.102 RESID 41 (Q): N 120.900 120.900 123.543 -2.643 RESID 41 (Q): HA 4.460 4.460 4.402 0.058 RESID 41 (Q): CA 53.700 53.700 54.853 -1.153 RESID 41 (Q): CB 31.500 31.500 30.367 1.133 RESID 41 (Q): H 8.750 8.750 8.454 0.296 RESID 42 (A): N 125.700 125.700 124.649 1.051 RESID 42 (A): HA 3.780 3.780 4.134 -0.354 RESID 42 (A): CA 53.400 53.400 52.414 0.986 RESID 42 (A): CB 17.800 17.800 18.877 -1.077 RESID 42 (A): H 8.550 8.550 8.400 0.150 RESID 43 (G): N 109.700 109.700 111.207 -1.507 RESID 43 (G): CA 45.200 45.200 44.831 0.369 RESID 43 (G): H 8.970 8.970 8.975 -0.005 RESID 44 (K): N 120.300 120.300 122.723 -2.423 RESID 44 (K): HA 4.670 4.670 4.408 0.262 RESID 44 (K): CA 53.800 53.800 54.576 -0.776 RESID 44 (K): CB 34.100 34.100 33.453 0.647 RESID 44 (K): H 7.920 7.920 7.400 0.520 RESID 45 (K): N 120.800 120.800 126.300 -5.500 RESID 45 (K): HA 4.520 4.520 4.229 0.291 RESID 45 (K): CA 56.300 56.300 56.115 0.185 RESID 45 (K): CB 32.900 32.900 31.553 1.347 RESID 45 (K): H 8.340 8.340 8.681 -0.341 RESID 46 (V): N 117.600 117.600 122.420 -4.820 RESID 46 (V): HA 4.560 4.560 4.461 0.099 RESID 46 (V): CA 58.900 58.900 59.458 -0.558 RESID 46 (V): CB 33.900 33.900 33.993 -0.093 RESID 46 (V): H 8.560 8.560 8.597 -0.037 RESID 47 (T): N 115.600 115.600 121.076 -5.476 RESID 47 (T): HA 5.100 5.100 4.804 0.296 RESID 47 (T): CA 61.600 61.600 62.638 -1.038 RESID 47 (T): CB 69.800 69.800 68.237 1.563 RESID 47 (T): H 8.130 8.130 8.568 -0.438 RESID 48 (V): N 118.100 118.100 121.344 -3.244 RESID 48 (V): HA 5.790 5.790 5.463 0.327 RESID 48 (V): CA 58.000 58.000 58.592 -0.592 RESID 48 (V): CB 35.500 35.500 35.977 -0.477 RESID 48 (V): H 9.740 9.740 9.207 0.533 RESID 49 (H): N 119.000 119.000 118.557 0.443 RESID 49 (H): HA 5.810 5.810 5.006 0.804 RESID 49 (H): CA 54.600 54.600 55.688 -1.088 RESID 49 (H): CB 35.600 35.600 34.159 1.441 RESID 49 (H): H 8.630 8.630 8.851 -0.221 RESID 50 (Y): N 116.800 116.800 118.365 -1.565 RESID 50 (Y): HA 6.230 6.230 5.787 0.443 RESID 50 (Y): CA 56.000 56.000 54.792 1.208 RESID 50 (Y): CB 43.500 43.500 41.215 2.284 RESID 50 (Y): H 9.870 9.870 7.298 2.572 RESID 51 (D): N 120.400 120.400 120.099 0.301 RESID 51 (D): HA 4.950 4.950 4.952 -0.002 RESID 51 (D): CA 54.400 54.400 53.471 0.929 RESID 51 (D): CB 44.900 44.900 44.993 -0.093 RESID 51 (D): H 8.840 8.840 8.572 0.268 RESID 52 (G): N 112.500 112.500 110.826 1.674 RESID 52 (G): CA 45.300 45.300 44.709 0.591 RESID 52 (G): H 9.130 9.130 8.730 0.400 RESID 53 (R): N 125.200 125.200 125.017 0.183 RESID 53 (R): HA 5.030 5.030 4.504 0.526 RESID 53 (R): CA 53.900 53.900 54.171 -0.271 RESID 53 (R): CB 34.800 34.800 33.330 1.470 RESID 53 (R): H 9.370 9.370 8.387 0.983 RESID 54 (F): N 119.400 119.400 125.137 -5.737 RESID 54 (F): HA 4.240 4.240 4.760 -0.520 RESID 54 (F): CA 57.300 57.300 56.886 0.414 RESID 54 (F): CB 37.700 37.700 38.376 -0.676 RESID 54 (F): H 8.770 8.770 8.943 -0.173 RESID 55 (P): HA 4.280 4.280 4.202 0.078 RESID 55 (P): CA 65.700 65.700 65.681 0.019 RESID 55 (P): CB 31.800 31.800 31.808 -0.008 RESID 56 (D): N 113.600 113.600 115.280 -1.680 RESID 56 (D): HA 4.470 4.470 4.422 0.048 RESID 56 (D): CA 53.900 53.900 55.282 -1.382 RESID 56 (D): CB 39.800 39.800 40.776 -0.976 RESID 56 (D): H 7.780 7.780 8.583 -0.803 RESID 57 (G): N 108.700 108.700 106.937 1.763 RESID 57 (G): CA 44.900 44.900 45.094 -0.194 RESID 57 (G): H 8.440 8.440 8.314 0.126 RESID 58 (K): N 122.800 122.800 120.549 2.251 RESID 58 (K): HA 4.250 4.250 4.713 -0.463 RESID 58 (K): CA 57.500 57.500 54.478 3.022 RESID 58 (K): CB 32.600 32.600 34.787 -2.187 RESID 58 (K): H 8.230 8.230 7.966 0.264 RESID 59 (Q): N 125.800 125.800 119.565 6.235 RESID 59 (Q): HA 4.450 4.450 4.774 -0.324 RESID 59 (Q): CA 56.300 56.300 54.873 1.427 RESID 59 (Q): CB 30.900 30.900 31.592 -0.692 RESID 59 (Q): H 8.810 8.810 8.247 0.563 RESID 60 (F): N 121.200 121.200 117.441 3.759 RESID 60 (F): HA 5.100 5.100 4.565 0.535 RESID 60 (F): CA 56.500 56.500 59.421 -2.921 RESID 60 (F): CB 40.900 40.900 39.421 1.479 RESID 60 (F): H 8.340 8.340 9.193 -0.853 RESID 61 (D): N 119.100 119.100 117.223 1.877 RESID 61 (D): CA 54.700 54.700 53.756 0.944 RESID 61 (D): CB 44.200 44.200 42.669 1.531 RESID 61 (D): H 7.030 7.030 6.675 0.355 RESID 62 (S): N 117.400 117.400 118.774 -1.374 RESID 62 (S): CA 57.000 57.000 58.011 -1.011 RESID 62 (S): CB 64.800 64.800 62.958 1.842 RESID 62 (S): H 8.100 8.100 8.382 -0.282 RESID 63 (S): N 123.600 123.600 125.504 -1.904 RESID 63 (S): HA 4.200 4.200 4.355 -0.155 RESID 63 (S): CA 61.300 61.300 60.583 0.717 RESID 63 (S): CB 61.300 61.300 63.643 -2.343 RESID 63 (S): H 8.070 8.070 8.771 -0.701 RESID 64 (R): N 124.000 124.000 121.459 2.541 RESID 64 (R): HA 3.620 3.620 3.231 0.389 RESID 64 (R): CA 59.300 59.300 58.086 1.214 RESID 64 (R): CB 28.800 28.800 28.364 0.436 RESID 64 (R): H 8.810 8.810 8.318 0.492 RESID 65 (S): N 114.600 114.600 115.636 -1.036 RESID 65 (S): HA 4.190 4.190 4.263 -0.073 RESID 65 (S): CA 60.700 60.700 60.206 0.494 RESID 65 (S): CB 62.700 62.700 62.623 0.077 RESID 65 (S): H 7.800 7.800 7.922 -0.122 RESID 66 (R): N 118.000 118.000 118.728 -0.728 RESID 66 (R): HA 4.420 4.420 4.321 0.099 RESID 66 (R): CA 57.100 57.100 55.348 1.752 RESID 66 (R): CB 31.500 31.500 30.378 1.122 RESID 66 (R): H 7.110 7.110 7.367 -0.257 RESID 67 (G): N 106.700 106.700 108.243 -1.543 RESID 67 (G): CA 45.800 45.800 45.583 0.217 RESID 67 (G): H 7.800 7.800 7.862 -0.062 RESID 68 (K): N 117.600 117.600 120.387 -2.787 RESID 68 (K): HA 5.010 5.010 4.886 0.124 RESID 68 (K): CA 53.100 53.100 52.890 0.210 RESID 68 (K): CB 34.900 34.900 34.009 0.891 RESID 68 (K): H 7.440 7.440 8.018 -0.578 RESID 69 (P): HA 4.060 4.060 5.349 -1.289 RESID 69 (P): CA 62.700 62.700 61.718 0.982 RESID 69 (P): CB 32.300 32.300 33.452 -1.152 RESID 70 (F): N 123.200 123.200 119.112 4.088 RESID 70 (F): HA 5.040 5.040 4.975 0.065 RESID 70 (F): CA 57.100 57.100 56.780 0.320 RESID 70 (F): CB 42.900 42.900 43.084 -0.184 RESID 70 (F): H 9.180 9.180 9.029 0.151 RESID 71 (Q): N 126.000 126.000 126.005 -0.005 RESID 71 (Q): HA 5.750 5.750 5.268 0.482 RESID 71 (Q): CA 53.300 53.300 54.174 -0.874 RESID 71 (Q): CB 32.900 32.900 30.815 2.085 RESID 71 (Q): H 8.020 8.020 7.779 0.241 RESID 72 (F): N 116.800 116.800 120.170 -3.370 RESID 72 (F): HA 4.700 4.700 4.987 -0.287 RESID 72 (F): CA 55.500 55.500 56.403 -0.903 RESID 72 (F): CB 40.900 40.900 41.807 -0.907 RESID 72 (F): H 8.110 8.110 8.931 -0.821 RESID 73 (T): N 118.800 118.800 118.421 0.379 RESID 73 (T): HA 3.960 3.960 4.429 -0.469 RESID 73 (T): CA 62.600 62.600 62.347 0.253 RESID 73 (T): CB 67.500 67.500 69.030 -1.530 RESID 73 (T): H 9.080 9.080 8.466 0.614 RESID 74 (L): N 132.500 132.500 128.610 3.890 RESID 74 (L): HA 4.140 4.140 3.894 0.246 RESID 74 (L): CA 56.800 56.800 55.545 1.255 RESID 74 (L): CB 41.800 41.800 42.602 -0.802 RESID 74 (L): H 8.220 8.220 8.202 0.018 RESID 75 (G): N 118.100 118.100 115.001 3.099 RESID 75 (G): CA 46.200 46.200 45.171 1.029 RESID 75 (G): H 9.850 9.850 9.139 0.711 RESID 76 (A): N 120.600 120.600 121.737 -1.137 RESID 76 (A): HA 4.500 4.500 4.684 -0.184 RESID 76 (A): CA 51.900 51.900 51.371 0.529 RESID 76 (A): CB 20.200 20.200 21.450 -1.250 RESID 76 (A): H 7.550 7.550 7.541 0.009 RESID 77 (G): N 110.500 110.500 106.558 3.942 RESID 77 (G): CA 46.400 46.400 45.650 0.750 RESID 77 (G): H 8.790 8.790 8.636 0.154 RESID 78 (E): N 119.400 119.400 120.501 -1.101 RESID 78 (E): HA 4.150 4.150 4.220 -0.070 RESID 78 (E): CA 57.200 57.200 57.682 -0.482 RESID 78 (E): CB 30.900 30.900 30.011 0.889 RESID 78 (E): H 9.240 9.240 8.107 1.133 RESID 79 (V): N 108.600 108.600 113.243 -4.643 RESID 79 (V): HA 4.220 4.220 4.360 -0.140 RESID 79 (V): CA 57.300 57.300 59.865 -2.565 RESID 79 (V): CB 35.400 35.400 34.154 1.246 RESID 79 (V): H 6.760 6.760 7.399 -0.639 RESID 80 (I): N 111.800 111.800 114.467 -2.667 RESID 80 (I): HA 3.800 3.800 4.052 -0.252 RESID 80 (I): CA 61.800 61.800 61.281 0.519 RESID 80 (I): CB 38.000 38.000 38.287 -0.287 RESID 80 (I): H 7.300 7.300 7.629 -0.329 RESID 81 (K): N 124.700 124.700 125.765 -1.065 RESID 81 (K): HA 4.160 4.160 3.967 0.193 RESID 81 (K): CA 59.700 59.700 58.765 0.935 RESID 81 (K): CB 32.800 32.800 31.488 1.312 RESID 81 (K): H 8.880 8.880 8.688 0.192 RESID 82 (G): N 101.700 101.700 107.676 -5.976 RESID 82 (G): CA 47.300 47.300 47.083 0.217 RESID 82 (G): H 9.580 9.580 7.954 1.626 RESID 83 (W): N 119.300 119.300 121.450 -2.150 RESID 83 (W): HA 4.010 4.010 4.243 -0.233 RESID 83 (W): CA 59.300 59.300 57.141 2.159 RESID 83 (W): CB 29.100 29.100 28.388 0.712 RESID 83 (W): H 7.450 7.450 7.191 0.259 RESID 84 (D): N 120.900 120.900 119.714 1.186 RESID 84 (D): HA 4.000 4.000 4.481 -0.481 RESID 84 (D): CA 58.200 58.200 58.216 -0.016 RESID 84 (D): CB 41.000 41.000 40.846 0.154 RESID 84 (D): H 7.120 7.120 8.254 -1.134 RESID 85 (Q): N 114.500 114.500 118.406 -3.906 RESID 85 (Q): HA 4.000 4.000 4.109 -0.109 RESID 85 (Q): CA 58.200 58.200 57.940 0.260 RESID 85 (Q): CB 28.900 28.900 28.786 0.114 RESID 85 (Q): H 8.360 8.360 7.965 0.395 RESID 86 (G): N 106.300 106.300 108.153 -1.853 RESID 86 (G): CA 47.700 47.700 46.969 0.731 RESID 86 (G): H 7.960 7.960 7.904 0.056 RESID 87 (V): N 125.300 125.300 117.336 7.964 RESID 87 (V): HA 3.630 3.630 3.968 -0.338 RESID 87 (V): CA 66.400 66.400 64.468 1.933 RESID 87 (V): CB 30.300 30.300 31.114 -0.814 RESID 87 (V): H 9.090 9.090 8.038 1.052 RESID 88 (A): N 116.500 116.500 123.261 -6.761 RESID 88 (A): HA 3.990 3.990 4.108 -0.118 RESID 88 (A): CA 54.300 54.300 54.798 -0.498 RESID 88 (A): CB 18.600 18.600 18.307 0.293 RESID 88 (A): H 6.750 6.750 8.090 -1.340 RESID 89 (T): N 105.500 105.500 113.160 -7.660 RESID 89 (T): HA 4.520 4.520 4.404 0.116 RESID 89 (T): CA 62.300 62.300 63.385 -1.085 RESID 89 (T): CB 71.100 71.100 69.440 1.660 RESID 89 (T): H 7.400 7.400 8.235 -0.835 RESID 90 (M): N 122.400 122.400 117.026 5.374 RESID 90 (M): CA 56.200 56.200 54.897 1.303 RESID 90 (M): CB 36.800 36.800 35.538 1.262 RESID 90 (M): H 7.550 7.550 7.376 0.174 RESID 91 (T): N 105.200 105.200 108.097 -2.897 RESID 91 (T): HA 5.120 5.120 4.835 0.285 RESID 91 (T): CA 59.800 59.800 59.546 0.254 RESID 91 (T): CB 71.900 71.900 72.374 -0.474 RESID 91 (T): H 7.350 7.350 8.380 -1.030 RESID 92 (L): N 121.200 121.200 122.041 -0.841 RESID 92 (L): HA 3.600 3.600 3.990 -0.390 RESID 92 (L): CA 58.100 58.100 56.056 2.044 RESID 92 (L): CB 43.400 43.400 42.586 0.814 RESID 92 (L): H 8.180 8.180 8.139 0.041 RESID 93 (G): N 115.800 115.800 112.737 3.063 RESID 93 (G): CA 44.700 44.700 45.521 -0.821 RESID 93 (G): H 8.490 8.490 8.605 -0.115 RESID 94 (E): N 123.700 123.700 120.175 3.525 RESID 94 (E): HA 4.290 4.290 5.024 -0.734 RESID 94 (E): CA 56.100 56.100 54.460 1.640 RESID 94 (E): CB 33.500 33.500 33.466 0.034 RESID 94 (E): H 8.650 8.650 7.613 1.037 RESID 95 (K): N 124.200 124.200 127.001 -2.801 RESID 95 (K): HA 5.560 5.560 5.055 0.505 RESID 95 (K): CA 54.600 54.600 54.959 -0.359 RESID 95 (K): CB 35.300 35.300 35.842 -0.542 RESID 95 (K): H 8.950 8.950 9.073 -0.123 RESID 96 (A): N 129.100 129.100 129.323 -0.223 RESID 96 (A): HA 4.990 4.990 5.150 -0.160 RESID 96 (A): CA 50.500 50.500 50.498 0.002 RESID 96 (A): CB 23.900 23.900 23.113 0.787 RESID 96 (A): H 9.530 9.530 9.295 0.235 RESID 97 (L): N 122.200 122.200 122.940 -0.740 RESID 97 (L): HA 5.180 5.180 4.729 0.451 RESID 97 (L): CA 53.000 53.000 54.288 -1.288 RESID 97 (L): CB 45.800 45.800 43.535 2.265 RESID 97 (L): H 9.100 9.100 8.938 0.162 RESID 98 (F): N 125.800 125.800 129.205 -3.405 RESID 98 (F): HA 5.700 5.700 5.469 0.231 RESID 98 (F): CA 56.500 56.500 55.786 0.714 RESID 98 (F): CB 42.300 42.300 43.299 -0.999 RESID 98 (F): H 9.940 9.940 9.214 0.726 RESID 99 (T): N 121.600 121.600 125.170 -3.570 RESID 99 (T): CA 63.500 63.500 62.590 0.910 RESID 99 (T): CB 68.600 68.600 68.794 -0.194 RESID 99 (T): H 9.100 9.100 8.468 0.632 RESID 100 (I): N 127.400 127.400 129.162 -1.762 RESID 100 (I): CA 58.700 58.700 57.301 1.399 RESID 100 (I): CB 39.400 39.400 37.120 2.280 RESID 100 (I): H 9.880 9.880 9.127 0.753 RESID 101 (P): CA 62.200 62.200 61.997 0.203 RESID 101 (P): CB 32.500 32.500 32.054 0.446 RESID 102 (Y): N 118.100 118.100 119.867 -1.767 RESID 102 (Y): HA 4.470 4.470 4.011 0.459 RESID 102 (Y): CA 61.100 61.100 60.796 0.304 RESID 102 (Y): CB 37.000 37.000 37.019 -0.019 RESID 102 (Y): H 8.450 8.450 8.150 0.300 RESID 103 (Q): N 123.800 123.800 116.081 7.719 RESID 103 (Q): HA 4.050 4.050 4.033 0.017 RESID 103 (Q): CA 59.500 59.500 57.333 2.167 RESID 103 (Q): CB 27.300 27.300 28.226 -0.926 RESID 103 (Q): H 9.080 9.080 7.624 1.456 RESID 104 (L): N 116.800 116.800 118.727 -1.927 RESID 104 (L): HA 4.520 4.520 4.575 -0.055 RESID 104 (L): CA 53.100 53.100 53.917 -0.817 RESID 104 (L): CB 43.400 43.400 41.545 1.855 RESID 104 (L): H 7.790 7.790 7.627 0.163 RESID 105 (A): N 125.400 125.400 120.903 4.497 RESID 105 (A): HA 4.470 4.470 4.354 0.116 RESID 105 (A): CA 51.000 51.000 51.907 -0.907 RESID 105 (A): CB 18.900 18.900 19.840 -0.940 RESID 105 (A): H 7.780 7.780 7.157 0.623 RESID 106 (Y): N 122.000 122.000 117.053 4.947 RESID 106 (Y): HA 4.610 4.610 4.482 0.128 RESID 106 (Y): CA 59.300 59.300 57.626 1.674 RESID 106 (Y): CB 37.400 37.400 37.974 -0.574 RESID 106 (Y): H 9.430 9.430 8.387 1.043 RESID 107 (G): N 105.500 105.500 109.355 -3.855 RESID 107 (G): CA 46.500 46.500 46.659 -0.159 RESID 107 (G): H 8.490 8.490 8.266 0.224 RESID 108 (E): HA 3.510 3.510 4.187 -0.677 RESID 108 (E): CA 59.500 59.500 59.283 0.217 RESID 108 (E): CB 29.600 29.600 29.549 0.051 RESID 109 (R): N 115.900 115.900 120.211 -4.311 RESID 109 (R): HA 4.180 4.180 4.073 0.107 RESID 109 (R): CA 57.400 57.400 56.205 1.195 RESID 109 (R): CB 30.700 30.700 30.977 -0.277 RESID 109 (R): H 8.840 8.840 7.718 1.122 RESID 110 (G): N 130.700 130.700 105.553 25.147 RESID 110 (G): CA 44.800 44.800 44.944 -0.144 RESID 110 (G): H 7.140 7.140 8.101 -0.961 RESID 111 (Y): N 119.700 119.700 119.782 -0.082 RESID 111 (Y): CA 54.500 54.500 58.957 -4.457 RESID 111 (Y): CB 38.600 38.600 37.940 0.660 RESID 111 (Y): H 8.570 8.570 8.550 0.020 RESID 113 (P): CA 63.800 63.800 64.352 -0.552 RESID 113 (P): CB 34.300 34.300 31.678 2.622 RESID 114 (V): N 122.900 122.900 116.297 6.603 RESID 114 (V): HA 3.850 3.850 3.984 -0.134 RESID 114 (V): CA 65.600 65.600 63.874 1.726 RESID 114 (V): CB 33.000 33.000 32.304 0.696 RESID 114 (V): H 7.870 7.870 7.825 0.045 RESID 115 (I): N 118.100 118.100 121.169 -3.069 RESID 115 (I): CA 56.300 56.300 57.127 -0.827 RESID 115 (I): CB 37.700 37.700 38.198 -0.498 RESID 115 (I): H 7.550 7.550 7.839 -0.289 RESID 117 (P): HA 3.620 3.620 4.350 -0.730 RESID 117 (P): CA 63.400 63.400 62.871 0.529 RESID 117 (P): CB 32.800 32.800 32.515 0.285 RESID 118 (K): N 115.100 115.100 115.521 -0.421 RESID 118 (K): HA 2.580 2.580 3.691 -1.111 RESID 118 (K): CA 57.900 57.900 57.128 0.772 RESID 118 (K): CB 29.700 29.700 30.184 -0.484 RESID 118 (K): H 7.330 7.330 8.183 -0.853 RESID 119 (A): N 121.900 121.900 121.418 0.482 RESID 119 (A): HA 4.450 4.450 4.582 -0.132 RESID 119 (A): CA 52.700 52.700 51.061 1.639 RESID 119 (A): CB 20.100 20.100 20.268 -0.168 RESID 119 (A): H 7.900 7.900 7.851 0.049 RESID 120 (T): N 121.800 121.800 120.767 1.033 RESID 120 (T): CA 63.100 63.100 63.887 -0.787 RESID 120 (T): CB 69.800 69.800 69.297 0.503 RESID 120 (T): H 8.170 8.170 8.500 -0.330 RESID 121 (L): N 124.200 124.200 128.175 -3.975 RESID 121 (L): CA 53.100 53.100 52.867 0.233 RESID 121 (L): CB 46.300 46.300 46.179 0.121 RESID 121 (L): H 8.640 8.640 8.992 -0.352 RESID 122 (V): N 122.200 122.200 123.933 -1.733 RESID 122 (V): HA 5.290 5.290 4.218 1.072 RESID 122 (V): CA 60.700 60.700 62.150 -1.450 RESID 122 (V): CB 33.300 33.300 31.870 1.430 RESID 122 (V): H 8.860 8.860 8.603 0.257 RESID 123 (F): N 122.900 122.900 128.319 -5.419 RESID 123 (F): HA 5.400 5.400 5.469 -0.069 RESID 123 (F): CA 55.400 55.400 56.029 -0.629 RESID 123 (F): CB 44.000 44.000 41.565 2.435 RESID 123 (F): H 9.620 9.620 9.364 0.256 RESID 124 (E): N 125.500 125.500 125.734 -0.234 RESID 124 (E): HA 5.900 5.900 4.691 1.209 RESID 124 (E): CA 55.600 55.600 56.635 -1.035 RESID 124 (E): CB 31.800 31.800 29.479 2.321 RESID 124 (E): H 9.180 9.180 8.849 0.331 RESID 125 (V): N 128.100 128.100 119.838 8.262 RESID 125 (V): CA 61.300 61.300 60.135 1.165 RESID 125 (V): CB 35.800 35.800 33.960 1.840 RESID 125 (V): H 9.600 9.600 8.984 0.616 RESID 126 (E): N 128.500 128.500 124.455 4.045 RESID 126 (E): HA 5.630 5.630 4.894 0.736 RESID 126 (E): CA 53.500 53.500 55.083 -1.583 RESID 126 (E): CB 34.000 34.000 34.280 -0.280 RESID 126 (E): H 9.420 9.420 8.961 0.459 RESID 127 (L): N 127.900 127.900 128.815 -0.915 RESID 127 (L): CA 55.100 55.100 54.174 0.926 RESID 127 (L): CB 41.400 41.400 41.382 0.018 RESID 127 (L): H 8.720 8.720 9.063 -0.343 RESID 128 (L): N 128.700 128.700 128.061 0.639 RESID 128 (L): HA 4.400 4.400 4.495 -0.095 RESID 128 (L): CA 55.900 55.900 55.275 0.625 RESID 128 (L): CB 43.700 43.700 42.118 1.581 RESID 128 (L): H 8.690 8.690 8.838 -0.148 RESID 129 (A): N 118.600 118.600 117.035 1.565 RESID 129 (A): HA 4.460 4.460 4.584 -0.124 RESID 129 (A): CA 52.800 52.800 51.547 1.253 RESID 129 (A): CB 21.100 21.100 21.752 -0.652 RESID 129 (A): H 7.810 7.810 7.945 -0.135 N HA C CA CB H RESID 9 (M): -0.398 -0.474 ----- -0.337 -1.621 -0.341 RESID 10 (G): -3.431 ----- ----- 0.442 ----- -0.138 RESID 11 (T): -7.131 -0.026 ----- -0.353 0.731 -0.212 RESID 12 (L): -4.587 -0.130 ----- 0.863 -0.637 -0.151 RESID 13 (E): -4.810 -0.220 ----- 1.080 -0.343 -0.113 RESID 14 (A): -2.594 -0.301 ----- 1.197 -0.337 -0.072 RESID 15 (Q): -3.776 -0.076 ----- 0.800 -0.234 -0.201 RESID 16 (T): 1.777 ----- ----- 0.200 0.320 0.017 RESID 17 (Q): -0.109 -0.173 ----- 0.114 0.012 -0.064 RESID 18 (G): 2.540 ----- ----- -0.459 ----- 0.212 RESID 19 (P): ----- 0.088 ----- 0.004 -0.276 ----- RESID 20 (G): 0.856 ----- ----- 0.044 ----- 0.407 RESID 21 (S): -3.311 ----- ----- 6.859 5.742 -3.967 RESID 22 (M): 2.035 ----- ----- -0.180 0.327 0.001 RESID 23 (S): -1.117 -0.053 ----- 0.136 -0.094 0.600 RESID 24 (A): 1.579 -0.143 ----- 0.345 1.049 -0.621 RESID 25 (Q): -4.915 0.178 ----- -0.694 1.179 0.289 RESID 26 (L): -4.805 -0.008 ----- 1.134 0.017 0.016 RESID 27 (E): -1.852 ----- ----- 0.126 1.028 0.182 RESID 28 (K): -0.438 -0.364 ----- -0.196 2.604 0.270 RESID 29 (K): 1.586 0.420 ----- 0.110 0.867 -0.075 RESID 30 (V): -0.952 -0.279 ----- 1.233 0.029 0.317 RESID 31 (L): -0.062 0.023 ----- -0.356 -0.915 0.376 RESID 32 (T): 1.594 ----- ----- -1.261 1.355 0.089 RESID 33 (P): ----- -0.362 ----- 0.620 -0.348 ----- RESID 34 (G): -1.105 ----- ----- -0.172 ----- 0.559 RESID 35 (D): -2.076 -0.203 ----- -1.151 -2.396 0.220 RESID 36 (G): 0.935 ----- ----- -0.524 ----- 0.380 RESID 37 (V): 0.961 0.347 ----- 0.218 3.702 1.022 RESID 38 (T): 13.172 -0.070 ----- 1.779 -2.280 2.906 RESID 39 (K): 0.001 ----- ----- -0.551 0.577 0.471 RESID 40 (P): ----- ----- ----- -0.594 1.102 ----- RESID 41 (Q): -2.643 0.058 ----- -1.153 1.133 0.296 RESID 42 (A): 1.051 -0.354 ----- 0.986 -1.077 0.150 RESID 43 (G): -1.507 ----- ----- 0.369 ----- -0.005 RESID 44 (K): -2.423 0.262 ----- -0.776 0.647 0.520 RESID 45 (K): -5.500 0.291 ----- 0.185 1.347 -0.341 RESID 46 (V): -4.820 0.099 ----- -0.558 -0.093 -0.037 RESID 47 (T): -5.476 0.296 ----- -1.038 1.563 -0.438 RESID 48 (V): -3.244 0.327 ----- -0.592 -0.477 0.533 RESID 49 (H): 0.443 0.804 ----- -1.088 1.441 -0.221 RESID 50 (Y): -1.565 0.443 ----- 1.208 2.284 2.572 RESID 51 (D): 0.301 -0.002 ----- 0.929 -0.093 0.268 RESID 52 (G): 1.674 ----- ----- 0.591 ----- 0.400 RESID 53 (R): 0.183 0.526 ----- -0.271 1.470 0.983 RESID 54 (F): -5.737 -0.520 ----- 0.414 -0.676 -0.173 RESID 55 (P): ----- 0.078 ----- 0.019 -0.008 ----- RESID 56 (D): -1.680 0.048 ----- -1.382 -0.976 -0.803 RESID 57 (G): 1.763 ----- ----- -0.194 ----- 0.126 RESID 58 (K): 2.251 -0.463 ----- 3.022 -2.187 0.264 RESID 59 (Q): 6.235 -0.324 ----- 1.427 -0.692 0.563 RESID 60 (F): 3.759 0.535 ----- -2.921 1.479 -0.853 RESID 61 (D): 1.877 ----- ----- 0.944 1.531 0.355 RESID 62 (S): -1.374 ----- ----- -1.011 1.842 -0.282 RESID 63 (S): -1.904 -0.155 ----- 0.717 -2.343 -0.701 RESID 64 (R): 2.541 0.389 ----- 1.214 0.436 0.492 RESID 65 (S): -1.036 -0.073 ----- 0.494 0.077 -0.122 RESID 66 (R): -0.728 0.099 ----- 1.752 1.122 -0.257 RESID 67 (G): -1.543 ----- ----- 0.217 ----- -0.062 RESID 68 (K): -2.787 0.124 ----- 0.210 0.891 -0.578 RESID 69 (P): ----- -1.289 ----- 0.982 -1.152 ----- RESID 70 (F): 4.088 0.065 ----- 0.320 -0.184 0.151 RESID 71 (Q): -0.005 0.482 ----- -0.874 2.085 0.241 RESID 72 (F): -3.370 -0.287 ----- -0.903 -0.907 -0.821 RESID 73 (T): 0.379 -0.469 ----- 0.253 -1.530 0.614 RESID 74 (L): 3.890 0.246 ----- 1.255 -0.802 0.018 RESID 75 (G): 3.099 ----- ----- 1.029 ----- 0.711 RESID 76 (A): -1.137 -0.184 ----- 0.529 -1.250 0.009 RESID 77 (G): 3.942 ----- ----- 0.750 ----- 0.154 RESID 78 (E): -1.101 -0.070 ----- -0.482 0.889 1.133 RESID 79 (V): -4.643 -0.140 ----- -2.565 1.246 -0.639 RESID 80 (I): -2.667 -0.252 ----- 0.519 -0.287 -0.329 RESID 81 (K): -1.065 0.193 ----- 0.935 1.312 0.192 RESID 82 (G): -5.976 ----- ----- 0.217 ----- 1.626 RESID 83 (W): -2.150 -0.233 ----- 2.159 0.712 0.259 RESID 84 (D): 1.186 -0.481 ----- -0.016 0.154 -1.134 RESID 85 (Q): -3.906 -0.109 ----- 0.260 0.114 0.395 RESID 86 (G): -1.853 ----- ----- 0.731 ----- 0.056 RESID 87 (V): 7.964 -0.338 ----- 1.933 -0.814 1.052 RESID 88 (A): -6.761 -0.118 ----- -0.498 0.293 -1.340 RESID 89 (T): -7.660 0.116 ----- -1.085 1.660 -0.835 RESID 90 (M): 5.374 ----- ----- 1.303 1.262 0.174 RESID 91 (T): -2.897 0.285 ----- 0.254 -0.474 -1.030 RESID 92 (L): -0.841 -0.390 ----- 2.044 0.814 0.041 RESID 93 (G): 3.063 ----- ----- -0.821 ----- -0.115 RESID 94 (E): 3.525 -0.734 ----- 1.640 0.034 1.037 RESID 95 (K): -2.801 0.505 ----- -0.359 -0.542 -0.123 RESID 96 (A): -0.223 -0.160 ----- 0.002 0.787 0.235 RESID 97 (L): -0.740 0.451 ----- -1.288 2.265 0.162 RESID 98 (F): -3.405 0.231 ----- 0.714 -0.999 0.726 RESID 99 (T): -3.570 ----- ----- 0.910 -0.194 0.632 RESID 100 (I): -1.762 ----- ----- 1.399 2.280 0.753 RESID 101 (P): ----- ----- ----- 0.203 0.446 ----- RESID 102 (Y): -1.767 0.459 ----- 0.304 -0.019 0.300 RESID 103 (Q): 7.719 0.017 ----- 2.167 -0.926 1.456 RESID 104 (L): -1.927 -0.055 ----- -0.817 1.855 0.163 RESID 105 (A): 4.497 0.116 ----- -0.907 -0.940 0.623 RESID 106 (Y): 4.947 0.128 ----- 1.674 -0.574 1.043 RESID 107 (G): -3.855 ----- ----- -0.159 ----- 0.224 RESID 108 (E): ----- -0.677 ----- 0.217 0.051 ----- RESID 109 (R): -4.311 0.107 ----- 1.195 -0.277 1.122 RESID 110 (G): 25.147 ----- ----- -0.144 ----- -0.961 RESID 111 (Y): -0.082 ----- ----- -4.457 0.660 0.020 RESID 113 (P): ----- ----- ----- -0.552 2.622 ----- RESID 114 (V): 6.603 -0.134 ----- 1.726 0.696 0.045 RESID 115 (I): -3.069 ----- ----- -0.827 -0.498 -0.289 RESID 117 (P): ----- -0.730 ----- 0.529 0.285 ----- RESID 118 (K): -0.421 -1.111 ----- 0.772 -0.484 -0.853 RESID 119 (A): 0.482 -0.132 ----- 1.639 -0.168 0.049 RESID 120 (T): 1.033 ----- ----- -0.787 0.503 -0.330 RESID 121 (L): -3.975 ----- ----- 0.233 0.121 -0.352 RESID 122 (V): -1.733 1.072 ----- -1.450 1.430 0.257 RESID 123 (F): -5.419 -0.069 ----- -0.629 2.435 0.256 RESID 124 (E): -0.234 1.209 ----- -1.035 2.321 0.331 RESID 125 (V): 8.262 ----- ----- 1.165 1.840 0.616 RESID 126 (E): 4.045 0.736 ----- -1.583 -0.280 0.459 RESID 127 (L): -0.915 ----- ----- 0.926 0.018 -0.343 RESID 128 (L): 0.639 -0.095 ----- 0.625 1.581 -0.148 RESID 129 (A): 1.565 -0.124 ----- 1.253 -0.652 -0.135 DATA CS_STAT_INFO N RMS: 4.293 ppm Count: 110 Average Difference: 0.246 +/- 4.306 ppm DATA CS_STAT_INFO HA RMS: 0.447 ppm Count: 113 Average Difference: -0.029 +/- 0.448 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.258 ppm Count: 120 Average Difference: -0.213 +/- 1.245 ppm DATA CS_STAT_INFO CB RMS: 1.335 ppm Count: 104 Average Difference: -0.380 +/- 1.286 ppm DATA CS_STAT_INFO HN RMS: 0.755 ppm Count: 110 Average Difference: -0.114 +/- 0.749 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 8 (H): CA 54.700 54.700 55.253 -0.553 RESID 8 (H): CB 31.200 31.200 31.973 -0.773 RESID 9 (M): N 120.000 120.000 123.113 -3.113 RESID 9 (M): HA 4.280 4.280 4.502 -0.222 RESID 9 (M): CA 55.500 55.500 55.861 -0.361 RESID 9 (M): CB 32.500 32.500 33.589 -1.089 RESID 9 (M): H 8.110 8.110 8.602 -0.492 RESID 10 (G): N 109.800 109.800 109.159 0.641 RESID 10 (G): CA 45.300 45.300 44.305 0.995 RESID 10 (G): H 8.440 8.440 8.199 0.241 RESID 11 (T): N 113.600 113.600 116.138 -2.538 RESID 11 (T): HA 4.330 4.330 4.187 0.143 RESID 11 (T): CA 62.000 62.000 62.331 -0.331 RESID 11 (T): CB 69.900 69.900 68.763 1.137 RESID 11 (T): H 8.070 8.070 7.889 0.181 RESID 12 (L): N 124.200 124.200 117.634 6.566 RESID 12 (L): HA 4.320 4.320 4.500 -0.180 RESID 12 (L): CA 55.500 55.500 54.827 0.673 RESID 12 (L): CB 42.100 42.100 41.678 0.422 RESID 12 (L): H 8.380 8.380 7.542 0.838 RESID 13 (E): N 121.600 121.600 121.319 0.281 RESID 13 (E): HA 4.200 4.200 4.192 0.008 RESID 13 (E): CA 56.900 56.900 56.691 0.210 RESID 13 (E): CB 30.000 30.000 28.054 1.946 RESID 13 (E): H 8.430 8.430 8.020 0.410 RESID 14 (A): N 124.400 124.400 127.099 -2.699 RESID 14 (A): HA 4.270 4.270 4.575 -0.305 RESID 14 (A): CA 52.700 52.700 51.501 1.199 RESID 14 (A): CB 19.100 19.100 20.749 -1.649 RESID 14 (A): H 8.290 8.290 7.789 0.501 RESID 15 (Q): N 119.100 119.100 119.710 -0.610 RESID 15 (Q): HA 4.390 4.390 4.559 -0.169 RESID 15 (Q): CA 56.000 56.000 55.669 0.331 RESID 15 (Q): CB 29.400 29.400 29.528 -0.128 RESID 15 (Q): H 8.370 8.370 8.502 -0.132 RESID 16 (T): N 114.900 114.900 114.318 0.582 RESID 16 (T): CA 62.100 62.100 62.741 -0.641 RESID 16 (T): CB 69.800 69.800 69.689 0.112 RESID 16 (T): H 8.200 8.200 8.253 -0.053 RESID 17 (Q): N 122.200 122.200 120.596 1.604 RESID 17 (Q): HA 4.430 4.430 4.604 -0.174 RESID 17 (Q): CA 55.600 55.600 55.131 0.469 RESID 17 (Q): CB 29.700 29.700 30.586 -0.886 RESID 17 (Q): H 8.420 8.420 7.810 0.610 RESID 18 (G): N 110.100 110.100 108.371 1.729 RESID 18 (G): CA 44.600 44.600 42.822 1.778 RESID 18 (G): H 8.360 8.360 8.376 -0.016 RESID 19 (P): HA 4.440 4.440 4.425 0.015 RESID 19 (P): CA 63.600 63.600 63.509 0.091 RESID 19 (P): CB 32.000 32.000 32.133 -0.133 RESID 20 (G): N 109.400 109.400 108.433 0.967 RESID 20 (G): CA 45.300 45.300 44.605 0.695 RESID 20 (G): H 8.630 8.630 8.368 0.262 RESID 21 (S): N 115.400 115.400 117.349 -1.949 RESID 21 (S): CA 63.800 63.800 56.964 6.836 RESID 21 (S): CB 69.800 69.800 64.530 5.270 RESID 21 (S): H 4.180 4.180 8.104 -3.924 RESID 22 (M): N 121.900 121.900 125.801 -3.901 RESID 22 (M): CA 55.500 55.500 56.005 -0.505 RESID 22 (M): CB 32.800 32.800 30.509 2.291 RESID 22 (M): H 8.440 8.440 8.834 -0.394 RESID 23 (S): N 116.600 116.600 118.425 -1.825 RESID 23 (S): HA 4.400 4.400 4.785 -0.385 RESID 23 (S): CA 58.300 58.300 56.973 1.327 RESID 23 (S): CB 63.700 63.700 65.862 -2.162 RESID 23 (S): H 8.290 8.290 8.522 -0.232 RESID 24 (A): N 125.700 125.700 124.804 0.896 RESID 24 (A): HA 4.290 4.290 4.173 0.117 RESID 24 (A): CA 52.100 52.100 52.120 -0.020 RESID 24 (A): CB 19.300 19.300 17.975 1.325 RESID 24 (A): H 8.200 8.200 8.372 -0.172 RESID 25 (Q): N 118.300 118.300 122.201 -3.901 RESID 25 (Q): HA 4.510 4.510 4.399 0.111 RESID 25 (Q): CA 54.200 54.200 54.818 -0.618 RESID 25 (Q): CB 31.300 31.300 30.126 1.174 RESID 25 (Q): H 8.280 8.280 7.956 0.324 RESID 26 (L): N 122.100 122.100 124.821 -2.721 RESID 26 (L): HA 4.460 4.460 4.396 0.064 RESID 26 (L): CA 55.300 55.300 54.528 0.772 RESID 26 (L): CB 43.500 43.500 45.047 -1.547 RESID 26 (L): H 8.480 8.480 8.308 0.172 RESID 27 (E): N 125.300 125.300 126.830 -1.530 RESID 27 (E): CA 55.300 55.300 55.282 0.018 RESID 27 (E): CB 32.400 32.400 31.708 0.692 RESID 27 (E): H 8.240 8.240 8.403 -0.163 RESID 28 (K): N 125.000 125.000 123.678 1.322 RESID 28 (K): HA 4.610 4.610 5.196 -0.586 RESID 28 (K): CA 54.500 54.500 54.617 -0.117 RESID 28 (K): CB 35.700 35.700 33.242 2.458 RESID 28 (K): H 8.810 8.810 8.634 0.176 RESID 29 (K): N 128.100 128.100 126.174 1.926 RESID 29 (K): HA 5.030 5.030 4.572 0.458 RESID 29 (K): CA 55.000 55.000 54.717 0.283 RESID 29 (K): CB 36.200 36.200 34.540 1.660 RESID 29 (K): H 8.850 8.850 8.727 0.123 RESID 30 (V): N 127.200 127.200 128.125 -0.925 RESID 30 (V): HA 3.660 3.660 4.002 -0.342 RESID 30 (V): CA 64.800 64.800 62.905 1.895 RESID 30 (V): CB 31.600 31.600 32.051 -0.451 RESID 30 (V): H 9.170 9.170 8.902 0.268 RESID 31 (L): N 129.800 129.800 130.541 -0.741 RESID 31 (L): HA 4.440 4.440 4.379 0.061 RESID 31 (L): CA 56.000 56.000 56.559 -0.559 RESID 31 (L): CB 41.800 41.800 42.666 -0.866 RESID 31 (L): H 9.020 9.020 9.031 -0.011 RESID 32 (T): N 115.700 115.700 113.737 1.963 RESID 32 (T): CA 59.300 59.300 60.483 -1.183 RESID 32 (T): CB 72.500 72.500 70.334 2.166 RESID 32 (T): H 8.220 8.220 7.976 0.244 RESID 33 (P): HA 4.290 4.290 4.493 -0.203 RESID 33 (P): CA 63.000 63.000 62.596 0.404 RESID 33 (P): CB 32.400 32.400 32.004 0.396 RESID 34 (G): N 109.400 109.400 112.404 -3.004 RESID 34 (G): CA 44.200 44.200 43.610 0.590 RESID 34 (G): H 9.010 9.010 8.173 0.837 RESID 35 (D): N 119.400 119.400 121.616 -2.216 RESID 35 (D): HA 4.330 4.330 4.321 0.009 RESID 35 (D): CA 54.700 54.700 57.375 -2.675 RESID 35 (D): CB 39.400 39.400 41.156 -1.756 RESID 35 (D): H 8.370 8.370 8.460 -0.090 RESID 36 (G): N 107.900 107.900 105.765 2.135 RESID 36 (G): CA 46.000 46.000 46.359 -0.359 RESID 36 (G): H 8.750 8.750 8.632 0.118 RESID 37 (V): N 116.200 116.200 113.199 3.001 RESID 37 (V): HA 4.500 4.500 4.231 0.269 RESID 37 (V): CA 62.500 62.500 61.499 1.001 RESID 37 (V): CB 35.900 35.900 32.224 3.676 RESID 37 (V): H 8.590 8.590 7.709 0.881 RESID 38 (T): N 126.400 126.400 113.362 13.038 RESID 38 (T): HA 4.210 4.210 4.311 -0.101 RESID 38 (T): CA 63.300 63.300 62.235 1.065 RESID 38 (T): CB 65.800 65.800 69.071 -3.271 RESID 38 (T): H 10.650 10.650 7.670 2.980 RESID 39 (K): N 127.000 127.000 126.755 0.245 RESID 39 (K): CA 53.400 53.400 54.525 -1.125 RESID 39 (K): CB 33.200 33.200 32.560 0.640 RESID 39 (K): H 8.390 8.390 8.489 -0.099 RESID 40 (P): CA 62.200 62.200 62.469 -0.269 RESID 40 (P): CB 33.300 33.300 32.814 0.486 RESID 41 (Q): N 120.900 120.900 116.214 4.686 RESID 41 (Q): HA 4.460 4.460 4.501 -0.041 RESID 41 (Q): CA 53.700 53.700 54.343 -0.643 RESID 41 (Q): CB 31.500 31.500 31.051 0.449 RESID 41 (Q): H 8.750 8.750 8.253 0.497 RESID 42 (A): N 125.700 125.700 122.300 3.400 RESID 42 (A): HA 3.780 3.780 4.113 -0.333 RESID 42 (A): CA 53.400 53.400 52.964 0.437 RESID 42 (A): CB 17.800 17.800 18.430 -0.630 RESID 42 (A): H 8.550 8.550 8.429 0.121 RESID 43 (G): N 109.700 109.700 110.359 -0.659 RESID 43 (G): CA 45.200 45.200 44.794 0.406 RESID 43 (G): H 8.970 8.970 8.598 0.372 RESID 44 (K): N 120.300 120.300 122.549 -2.249 RESID 44 (K): HA 4.670 4.670 4.448 0.222 RESID 44 (K): CA 53.800 53.800 54.330 -0.530 RESID 44 (K): CB 34.100 34.100 33.296 0.804 RESID 44 (K): H 7.920 7.920 7.455 0.465 RESID 45 (K): N 120.800 120.800 126.097 -5.297 RESID 45 (K): HA 4.520 4.520 4.408 0.112 RESID 45 (K): CA 56.300 56.300 55.425 0.875 RESID 45 (K): CB 32.900 32.900 31.724 1.175 RESID 45 (K): H 8.340 8.340 8.619 -0.279 RESID 46 (V): N 117.600 117.600 123.069 -5.469 RESID 46 (V): HA 4.560 4.560 4.374 0.186 RESID 46 (V): CA 58.900 58.900 59.317 -0.417 RESID 46 (V): CB 33.900 33.900 34.339 -0.439 RESID 46 (V): H 8.560 8.560 8.644 -0.084 RESID 47 (T): N 115.600 115.600 121.464 -5.864 RESID 47 (T): HA 5.100 5.100 4.637 0.463 RESID 47 (T): CA 61.600 61.600 62.505 -0.905 RESID 47 (T): CB 69.800 69.800 67.856 1.944 RESID 47 (T): H 8.130 8.130 8.582 -0.452 RESID 48 (V): N 118.100 118.100 120.346 -2.246 RESID 48 (V): HA 5.790 5.790 5.316 0.474 RESID 48 (V): CA 58.000 58.000 58.310 -0.310 RESID 48 (V): CB 35.500 35.500 35.714 -0.214 RESID 48 (V): H 9.740 9.740 9.130 0.610 RESID 49 (H): N 119.000 119.000 117.263 1.737 RESID 49 (H): HA 5.810 5.810 4.885 0.925 RESID 49 (H): CA 54.600 54.600 54.268 0.332 RESID 49 (H): CB 35.600 35.600 33.986 1.615 RESID 49 (H): H 8.630 8.630 8.221 0.409 RESID 50 (Y): N 116.800 116.800 121.004 -4.204 RESID 50 (Y): HA 6.230 6.230 5.616 0.614 RESID 50 (Y): CA 56.000 56.000 56.164 -0.164 RESID 50 (Y): CB 43.500 43.500 42.235 1.265 RESID 50 (Y): H 9.870 9.870 8.960 0.910 RESID 51 (D): N 120.400 120.400 118.556 1.844 RESID 51 (D): HA 4.950 4.950 4.830 0.120 RESID 51 (D): CA 54.400 54.400 53.441 0.959 RESID 51 (D): CB 44.900 44.900 45.287 -0.387 RESID 51 (D): H 8.840 8.840 8.626 0.214 RESID 52 (G): N 112.500 112.500 107.677 4.823 RESID 52 (G): CA 45.300 45.300 44.053 1.246 RESID 52 (G): H 9.130 9.130 8.094 1.036 RESID 53 (R): N 125.200 125.200 123.704 1.496 RESID 53 (R): HA 5.030 5.030 4.669 0.361 RESID 53 (R): CA 53.900 53.900 54.371 -0.471 RESID 53 (R): CB 34.800 34.800 34.699 0.101 RESID 53 (R): H 9.370 9.370 8.719 0.651 RESID 54 (F): N 119.400 119.400 122.867 -3.467 RESID 54 (F): HA 4.240 4.240 4.927 -0.687 RESID 54 (F): CA 57.300 57.300 56.489 0.811 RESID 54 (F): CB 37.700 37.700 38.668 -0.968 RESID 54 (F): H 8.770 8.770 9.151 -0.381 RESID 55 (P): HA 4.280 4.280 4.309 -0.029 RESID 55 (P): CA 65.700 65.700 64.572 1.128 RESID 55 (P): CB 31.800 31.800 31.765 0.035 RESID 56 (D): N 113.600 113.600 116.477 -2.877 RESID 56 (D): HA 4.470 4.470 4.530 -0.060 RESID 56 (D): CA 53.900 53.900 54.840 -0.940 RESID 56 (D): CB 39.800 39.800 40.772 -0.972 RESID 56 (D): H 7.780 7.780 8.259 -0.479 RESID 57 (G): N 108.700 108.700 108.262 0.438 RESID 57 (G): CA 44.900 44.900 44.769 0.131 RESID 57 (G): H 8.440 8.440 7.899 0.541 RESID 58 (K): N 122.800 122.800 122.078 0.722 RESID 58 (K): HA 4.250 4.250 4.433 -0.183 RESID 58 (K): CA 57.500 57.500 56.586 0.914 RESID 58 (K): CB 32.600 32.600 33.126 -0.526 RESID 58 (K): H 8.230 8.230 8.093 0.137 RESID 59 (Q): N 125.800 125.800 123.771 2.029 RESID 59 (Q): HA 4.450 4.450 4.597 -0.147 RESID 59 (Q): CA 56.300 56.300 54.824 1.476 RESID 59 (Q): CB 30.900 30.900 30.574 0.326 RESID 59 (Q): H 8.810 8.810 8.406 0.404 RESID 60 (F): N 121.200 121.200 120.732 0.468 RESID 60 (F): HA 5.100 5.100 4.648 0.452 RESID 60 (F): CA 56.500 56.500 58.984 -2.484 RESID 60 (F): CB 40.900 40.900 39.586 1.314 RESID 60 (F): H 8.340 8.340 8.726 -0.386 RESID 61 (D): N 119.100 119.100 117.956 1.144 RESID 61 (D): CA 54.700 54.700 53.612 1.088 RESID 61 (D): CB 44.200 44.200 43.396 0.804 RESID 61 (D): H 7.030 7.030 6.882 0.148 RESID 62 (S): N 117.400 117.400 120.609 -3.209 RESID 62 (S): CA 57.000 57.000 57.540 -0.540 RESID 62 (S): CB 64.800 64.800 62.119 2.681 RESID 62 (S): H 8.100 8.100 8.560 -0.460 RESID 63 (S): N 123.600 123.600 123.018 0.582 RESID 63 (S): HA 4.200 4.200 4.389 -0.189 RESID 63 (S): CA 61.300 61.300 60.581 0.718 RESID 63 (S): CB 61.300 61.300 62.929 -1.629 RESID 63 (S): H 8.070 8.070 8.153 -0.083 RESID 64 (R): N 124.000 124.000 120.966 3.034 RESID 64 (R): HA 3.620 3.620 4.064 -0.444 RESID 64 (R): CA 59.300 59.300 58.877 0.423 RESID 64 (R): CB 28.800 28.800 29.192 -0.392 RESID 64 (R): H 8.810 8.810 8.699 0.111 RESID 65 (S): N 114.600 114.600 114.711 -0.111 RESID 65 (S): HA 4.190 4.190 4.397 -0.207 RESID 65 (S): CA 60.700 60.700 59.647 1.053 RESID 65 (S): CB 62.700 62.700 63.029 -0.329 RESID 65 (S): H 7.800 7.800 8.228 -0.428 RESID 66 (R): N 118.000 118.000 120.267 -2.267 RESID 66 (R): HA 4.420 4.420 4.285 0.135 RESID 66 (R): CA 57.100 57.100 56.413 0.687 RESID 66 (R): CB 31.500 31.500 30.484 1.016 RESID 66 (R): H 7.110 7.110 7.374 -0.264 RESID 67 (G): N 106.700 106.700 108.267 -1.567 RESID 67 (G): CA 45.800 45.800 45.474 0.326 RESID 67 (G): H 7.800 7.800 7.739 0.061 RESID 68 (K): N 117.600 117.600 120.512 -2.912 RESID 68 (K): HA 5.010 5.010 4.689 0.321 RESID 68 (K): CA 53.100 53.100 52.918 0.182 RESID 68 (K): CB 34.900 34.900 34.733 0.167 RESID 68 (K): H 7.440 7.440 7.876 -0.436 RESID 69 (P): HA 4.060 4.060 4.774 -0.714 RESID 69 (P): CA 62.700 62.700 61.887 0.813 RESID 69 (P): CB 32.300 32.300 32.637 -0.337 RESID 70 (F): N 123.200 123.200 119.065 4.135 RESID 70 (F): HA 5.040 5.040 4.857 0.183 RESID 70 (F): CA 57.100 57.100 57.448 -0.348 RESID 70 (F): CB 42.900 42.900 42.926 -0.026 RESID 70 (F): H 9.180 9.180 8.944 0.236 RESID 71 (Q): N 126.000 126.000 126.756 -0.756 RESID 71 (Q): HA 5.750 5.750 5.461 0.289 RESID 71 (Q): CA 53.300 53.300 54.221 -0.921 RESID 71 (Q): CB 32.900 32.900 30.572 2.328 RESID 71 (Q): H 8.020 8.020 7.951 0.069 RESID 72 (F): N 116.800 116.800 119.631 -2.831 RESID 72 (F): HA 4.700 4.700 4.855 -0.155 RESID 72 (F): CA 55.500 55.500 55.885 -0.385 RESID 72 (F): CB 40.900 40.900 41.431 -0.531 RESID 72 (F): H 8.110 8.110 8.718 -0.608 RESID 73 (T): N 118.800 118.800 118.098 0.702 RESID 73 (T): HA 3.960 3.960 4.668 -0.708 RESID 73 (T): CA 62.600 62.600 62.999 -0.399 RESID 73 (T): CB 67.500 67.500 69.015 -1.515 RESID 73 (T): H 9.080 9.080 9.153 -0.073 RESID 74 (L): N 132.500 132.500 128.215 4.285 RESID 74 (L): HA 4.140 4.140 4.198 -0.058 RESID 74 (L): CA 56.800 56.800 55.833 0.967 RESID 74 (L): CB 41.800 41.800 42.626 -0.826 RESID 74 (L): H 8.220 8.220 8.659 -0.439 RESID 75 (G): N 118.100 118.100 113.563 4.537 RESID 75 (G): CA 46.200 46.200 45.401 0.799 RESID 75 (G): H 9.850 9.850 8.543 1.307 RESID 76 (A): N 120.600 120.600 121.693 -1.093 RESID 76 (A): HA 4.500 4.500 4.768 -0.268 RESID 76 (A): CA 51.900 51.900 50.723 1.177 RESID 76 (A): CB 20.200 20.200 20.777 -0.577 RESID 76 (A): H 7.550 7.550 7.760 -0.210 RESID 77 (G): N 110.500 110.500 106.959 3.541 RESID 77 (G): CA 46.400 46.400 45.668 0.732 RESID 77 (G): H 8.790 8.790 8.795 -0.005 RESID 78 (E): N 119.400 119.400 119.259 0.141 RESID 78 (E): HA 4.150 4.150 4.327 -0.177 RESID 78 (E): CA 57.200 57.200 57.268 -0.068 RESID 78 (E): CB 30.900 30.900 30.195 0.705 RESID 78 (E): H 9.240 9.240 8.623 0.617 RESID 79 (V): N 108.600 108.600 113.352 -4.752 RESID 79 (V): HA 4.220 4.220 4.579 -0.359 RESID 79 (V): CA 57.300 57.300 59.863 -2.563 RESID 79 (V): CB 35.400 35.400 34.733 0.667 RESID 79 (V): H 6.760 6.760 7.542 -0.782 RESID 80 (I): N 111.800 111.800 116.208 -4.408 RESID 80 (I): HA 3.800 3.800 4.117 -0.317 RESID 80 (I): CA 61.800 61.800 61.066 0.735 RESID 80 (I): CB 38.000 38.000 38.652 -0.652 RESID 80 (I): H 7.300 7.300 8.057 -0.757 RESID 81 (K): N 124.700 124.700 124.863 -0.163 RESID 81 (K): HA 4.160 4.160 4.003 0.157 RESID 81 (K): CA 59.700 59.700 58.979 0.721 RESID 81 (K): CB 32.800 32.800 31.828 0.972 RESID 81 (K): H 8.880 8.880 8.713 0.167 RESID 82 (G): N 101.700 101.700 106.774 -5.074 RESID 82 (G): CA 47.300 47.300 47.280 0.020 RESID 82 (G): H 9.580 9.580 8.078 1.502 RESID 83 (W): N 119.300 119.300 121.910 -2.610 RESID 83 (W): HA 4.010 4.010 4.410 -0.400 RESID 83 (W): CA 59.300 59.300 57.738 1.562 RESID 83 (W): CB 29.100 29.100 28.604 0.496 RESID 83 (W): H 7.450 7.450 7.395 0.055 RESID 84 (D): N 120.900 120.900 120.692 0.208 RESID 84 (D): HA 4.000 4.000 4.359 -0.359 RESID 84 (D): CA 58.200 58.200 58.067 0.133 RESID 84 (D): CB 41.000 41.000 40.874 0.126 RESID 84 (D): H 7.120 7.120 8.442 -1.322 RESID 85 (Q): N 114.500 114.500 118.566 -4.066 RESID 85 (Q): HA 4.000 4.000 4.036 -0.036 RESID 85 (Q): CA 58.200 58.200 58.264 -0.064 RESID 85 (Q): CB 28.900 28.900 28.809 0.091 RESID 85 (Q): H 8.360 8.360 8.360 -0.000 RESID 86 (G): N 106.300 106.300 108.288 -1.988 RESID 86 (G): CA 47.700 47.700 46.302 1.398 RESID 86 (G): H 7.960 7.960 7.789 0.171 RESID 87 (V): N 125.300 125.300 122.101 3.199 RESID 87 (V): HA 3.630 3.630 3.968 -0.338 RESID 87 (V): CA 66.400 66.400 64.379 2.021 RESID 87 (V): CB 30.300 30.300 31.954 -1.654 RESID 87 (V): H 9.090 9.090 8.103 0.987 RESID 88 (A): N 116.500 116.500 122.979 -6.479 RESID 88 (A): HA 3.990 3.990 4.150 -0.160 RESID 88 (A): CA 54.300 54.300 54.651 -0.351 RESID 88 (A): CB 18.600 18.600 18.577 0.023 RESID 88 (A): H 6.750 6.750 8.059 -1.309 RESID 89 (T): N 105.500 105.500 113.028 -7.528 RESID 89 (T): HA 4.520 4.520 4.394 0.127 RESID 89 (T): CA 62.300 62.300 62.215 0.085 RESID 89 (T): CB 71.100 71.100 68.853 2.247 RESID 89 (T): H 7.400 7.400 8.053 -0.653 RESID 90 (M): N 122.400 122.400 117.250 5.150 RESID 90 (M): CA 56.200 56.200 53.886 2.314 RESID 90 (M): CB 36.800 36.800 36.382 0.418 RESID 90 (M): H 7.550 7.550 7.414 0.136 RESID 91 (T): N 105.200 105.200 109.809 -4.609 RESID 91 (T): HA 5.120 5.120 4.640 0.480 RESID 91 (T): CA 59.800 59.800 59.679 0.121 RESID 91 (T): CB 71.900 71.900 72.177 -0.277 RESID 91 (T): H 7.350 7.350 8.380 -1.030 RESID 92 (L): N 121.200 121.200 120.646 0.554 RESID 92 (L): HA 3.600 3.600 4.009 -0.409 RESID 92 (L): CA 58.100 58.100 55.634 2.466 RESID 92 (L): CB 43.400 43.400 42.959 0.441 RESID 92 (L): H 8.180 8.180 8.131 0.049 RESID 93 (G): N 115.800 115.800 111.115 4.685 RESID 93 (G): CA 44.700 44.700 45.313 -0.613 RESID 93 (G): H 8.490 8.490 8.578 -0.088 RESID 94 (E): N 123.700 123.700 120.289 3.411 RESID 94 (E): HA 4.290 4.290 4.922 -0.632 RESID 94 (E): CA 56.100 56.100 54.578 1.522 RESID 94 (E): CB 33.500 33.500 33.383 0.117 RESID 94 (E): H 8.650 8.650 7.535 1.115 RESID 95 (K): N 124.200 124.200 123.642 0.558 RESID 95 (K): HA 5.560 5.560 5.178 0.382 RESID 95 (K): CA 54.600 54.600 55.125 -0.525 RESID 95 (K): CB 35.300 35.300 36.117 -0.817 RESID 95 (K): H 8.950 8.950 8.823 0.127 RESID 96 (A): N 129.100 129.100 128.989 0.111 RESID 96 (A): HA 4.990 4.990 5.402 -0.412 RESID 96 (A): CA 50.500 50.500 50.324 0.176 RESID 96 (A): CB 23.900 23.900 23.369 0.531 RESID 96 (A): H 9.530 9.530 9.323 0.207 RESID 97 (L): N 122.200 122.200 122.178 0.022 RESID 97 (L): HA 5.180 5.180 4.742 0.438 RESID 97 (L): CA 53.000 53.000 54.358 -1.358 RESID 97 (L): CB 45.800 45.800 43.323 2.477 RESID 97 (L): H 9.100 9.100 8.761 0.339 RESID 98 (F): N 125.800 125.800 129.940 -4.140 RESID 98 (F): HA 5.700 5.700 5.773 -0.073 RESID 98 (F): CA 56.500 56.500 55.593 0.908 RESID 98 (F): CB 42.300 42.300 43.425 -1.125 RESID 98 (F): H 9.940 9.940 9.243 0.697 RESID 99 (T): N 121.600 121.600 124.071 -2.471 RESID 99 (T): CA 63.500 63.500 62.604 0.896 RESID 99 (T): CB 68.600 68.600 69.285 -0.685 RESID 99 (T): H 9.100 9.100 8.190 0.910 RESID 100 (I): N 127.400 127.400 128.659 -1.259 RESID 100 (I): CA 58.700 58.700 56.675 2.025 RESID 100 (I): CB 39.400 39.400 38.155 1.245 RESID 100 (I): H 9.880 9.880 8.897 0.983 RESID 101 (P): CA 62.200 62.200 62.443 -0.243 RESID 101 (P): CB 32.500 32.500 31.851 0.649 RESID 102 (Y): N 118.100 118.100 120.171 -2.071 RESID 102 (Y): HA 4.470 4.470 4.061 0.409 RESID 102 (Y): CA 61.100 61.100 60.370 0.730 RESID 102 (Y): CB 37.000 37.000 37.199 -0.199 RESID 102 (Y): H 8.450 8.450 8.147 0.303 RESID 103 (Q): N 123.800 123.800 116.969 6.831 RESID 103 (Q): HA 4.050 4.050 4.061 -0.011 RESID 103 (Q): CA 59.500 59.500 57.462 2.038 RESID 103 (Q): CB 27.300 27.300 28.398 -1.098 RESID 103 (Q): H 9.080 9.080 7.756 1.324 RESID 104 (L): N 116.800 116.800 116.523 0.277 RESID 104 (L): HA 4.520 4.520 4.518 0.002 RESID 104 (L): CA 53.100 53.100 53.932 -0.832 RESID 104 (L): CB 43.400 43.400 42.488 0.912 RESID 104 (L): H 7.790 7.790 7.778 0.012 RESID 105 (A): N 125.400 125.400 120.690 4.710 RESID 105 (A): HA 4.470 4.470 4.465 0.005 RESID 105 (A): CA 51.000 51.000 51.985 -0.985 RESID 105 (A): CB 18.900 18.900 19.901 -1.000 RESID 105 (A): H 7.780 7.780 7.254 0.526 RESID 106 (Y): N 122.000 122.000 118.379 3.621 RESID 106 (Y): HA 4.610 4.610 4.430 0.180 RESID 106 (Y): CA 59.300 59.300 58.303 0.997 RESID 106 (Y): CB 37.400 37.400 37.953 -0.553 RESID 106 (Y): H 9.430 9.430 8.763 0.667 RESID 107 (G): N 105.500 105.500 109.134 -3.634 RESID 107 (G): CA 46.500 46.500 46.585 -0.085 RESID 107 (G): H 8.490 8.490 8.129 0.361 RESID 108 (E): HA 3.510 3.510 4.140 -0.630 RESID 108 (E): CA 59.500 59.500 59.132 0.368 RESID 108 (E): CB 29.600 29.600 29.678 -0.078 RESID 109 (R): N 115.900 115.900 119.658 -3.758 RESID 109 (R): HA 4.180 4.180 4.210 -0.030 RESID 109 (R): CA 57.400 57.400 55.741 1.659 RESID 109 (R): CB 30.700 30.700 31.334 -0.634 RESID 109 (R): H 8.840 8.840 7.819 1.021 RESID 110 (G): N 130.700 130.700 105.959 24.741 RESID 110 (G): CA 44.800 44.800 45.049 -0.249 RESID 110 (G): H 7.140 7.140 8.255 -1.115 RESID 111 (Y): N 119.700 119.700 121.304 -1.604 RESID 111 (Y): CA 54.500 54.500 59.210 -4.710 RESID 111 (Y): CB 38.600 38.600 38.789 -0.189 RESID 111 (Y): H 8.570 8.570 8.820 -0.250 RESID 113 (P): CA 63.800 63.800 64.678 -0.878 RESID 113 (P): CB 34.300 34.300 31.778 2.522 RESID 114 (V): N 122.900 122.900 111.353 11.547 RESID 114 (V): HA 3.850 3.850 4.065 -0.215 RESID 114 (V): CA 65.600 65.600 63.474 2.126 RESID 114 (V): CB 33.000 33.000 31.669 1.331 RESID 114 (V): H 7.870 7.870 7.740 0.130 RESID 115 (I): N 118.100 118.100 122.497 -4.397 RESID 115 (I): CA 56.300 56.300 57.201 -0.901 RESID 115 (I): CB 37.700 37.700 37.887 -0.187 RESID 115 (I): H 7.550 7.550 7.861 -0.311 RESID 117 (P): HA 3.620 3.620 4.226 -0.606 RESID 117 (P): CA 63.400 63.400 63.621 -0.221 RESID 117 (P): CB 32.800 32.800 31.762 1.038 RESID 118 (K): N 115.100 115.100 114.778 0.322 RESID 118 (K): HA 2.580 2.580 3.561 -0.981 RESID 118 (K): CA 57.900 57.900 57.138 0.762 RESID 118 (K): CB 29.700 29.700 30.220 -0.520 RESID 118 (K): H 7.330 7.330 8.329 -0.999 RESID 119 (A): N 121.900 121.900 121.944 -0.044 RESID 119 (A): HA 4.450 4.450 4.444 0.006 RESID 119 (A): CA 52.700 52.700 51.472 1.228 RESID 119 (A): CB 20.100 20.100 19.817 0.283 RESID 119 (A): H 7.900 7.900 7.805 0.095 RESID 120 (T): N 121.800 121.800 120.368 1.432 RESID 120 (T): CA 63.100 63.100 64.001 -0.901 RESID 120 (T): CB 69.800 69.800 69.554 0.246 RESID 120 (T): H 8.170 8.170 8.451 -0.281 RESID 121 (L): N 124.200 124.200 127.358 -3.158 RESID 121 (L): CA 53.100 53.100 53.047 0.053 RESID 121 (L): CB 46.300 46.300 45.988 0.312 RESID 121 (L): H 8.640 8.640 8.945 -0.305 RESID 122 (V): N 122.200 122.200 124.535 -2.335 RESID 122 (V): HA 5.290 5.290 4.286 1.004 RESID 122 (V): CA 60.700 60.700 62.161 -1.461 RESID 122 (V): CB 33.300 33.300 32.654 0.646 RESID 122 (V): H 8.860 8.860 8.677 0.183 RESID 123 (F): N 122.900 122.900 126.568 -3.668 RESID 123 (F): HA 5.400 5.400 5.457 -0.057 RESID 123 (F): CA 55.400 55.400 56.155 -0.755 RESID 123 (F): CB 44.000 44.000 42.917 1.083 RESID 123 (F): H 9.620 9.620 9.600 0.020 RESID 124 (E): N 125.500 125.500 124.609 0.891 RESID 124 (E): HA 5.900 5.900 4.763 1.137 RESID 124 (E): CA 55.600 55.600 56.458 -0.858 RESID 124 (E): CB 31.800 31.800 30.118 1.682 RESID 124 (E): H 9.180 9.180 8.712 0.468 RESID 125 (V): N 128.100 128.100 120.011 8.089 RESID 125 (V): CA 61.300 61.300 60.660 0.640 RESID 125 (V): CB 35.800 35.800 33.510 2.290 RESID 125 (V): H 9.600 9.600 9.154 0.446 RESID 126 (E): N 128.500 128.500 127.095 1.405 RESID 126 (E): HA 5.630 5.630 4.891 0.739 RESID 126 (E): CA 53.500 53.500 54.410 -0.910 RESID 126 (E): CB 34.000 34.000 33.550 0.450 RESID 126 (E): H 9.420 9.420 8.708 0.712 RESID 127 (L): N 127.900 127.900 128.964 -1.064 RESID 127 (L): CA 55.100 55.100 54.218 0.882 RESID 127 (L): CB 41.400 41.400 41.500 -0.100 RESID 127 (L): H 8.720 8.720 9.003 -0.283 RESID 128 (L): N 128.700 128.700 128.217 0.483 RESID 128 (L): HA 4.400 4.400 4.412 -0.012 RESID 128 (L): CA 55.900 55.900 55.617 0.283 RESID 128 (L): CB 43.700 43.700 42.035 1.665 RESID 128 (L): H 8.690 8.690 8.821 -0.131 RESID 129 (A): N 118.600 118.600 116.868 1.732 RESID 129 (A): HA 4.460 4.460 4.423 0.037 RESID 129 (A): CA 52.800 52.800 51.963 0.837 RESID 129 (A): CB 21.100 21.100 21.389 -0.289 RESID 129 (A): H 7.810 7.810 7.851 -0.041 N HA C CA CB H RESID 9 (M): -3.113 -0.222 ----- -0.361 -1.089 -0.492 RESID 10 (G): 0.641 ----- ----- 0.995 ----- 0.241 RESID 11 (T): -2.538 0.143 ----- -0.331 1.137 0.181 RESID 12 (L): 6.566 -0.180 ----- 0.673 0.422 0.838 RESID 13 (E): 0.281 0.008 ----- 0.210 1.946 0.410 RESID 14 (A): -2.699 -0.305 ----- 1.199 -1.649 0.501 RESID 15 (Q): -0.610 -0.169 ----- 0.331 -0.128 -0.132 RESID 16 (T): 0.582 ----- ----- -0.641 0.112 -0.053 RESID 17 (Q): 1.604 -0.174 ----- 0.469 -0.886 0.610 RESID 18 (G): 1.729 ----- ----- 1.778 ----- -0.016 RESID 19 (P): ----- 0.015 ----- 0.091 -0.133 ----- RESID 20 (G): 0.967 ----- ----- 0.695 ----- 0.262 RESID 21 (S): -1.949 ----- ----- 6.836 5.270 -3.924 RESID 22 (M): -3.901 ----- ----- -0.505 2.291 -0.394 RESID 23 (S): -1.825 -0.385 ----- 1.327 -2.162 -0.232 RESID 24 (A): 0.896 0.117 ----- -0.020 1.325 -0.172 RESID 25 (Q): -3.901 0.111 ----- -0.618 1.174 0.324 RESID 26 (L): -2.721 0.064 ----- 0.772 -1.547 0.172 RESID 27 (E): -1.530 ----- ----- 0.018 0.692 -0.163 RESID 28 (K): 1.322 -0.586 ----- -0.117 2.458 0.176 RESID 29 (K): 1.926 0.458 ----- 0.283 1.660 0.123 RESID 30 (V): -0.925 -0.342 ----- 1.895 -0.451 0.268 RESID 31 (L): -0.741 0.061 ----- -0.559 -0.866 -0.011 RESID 32 (T): 1.963 ----- ----- -1.183 2.166 0.244 RESID 33 (P): ----- -0.203 ----- 0.404 0.396 ----- RESID 34 (G): -3.004 ----- ----- 0.590 ----- 0.837 RESID 35 (D): -2.216 0.009 ----- -2.675 -1.756 -0.090 RESID 36 (G): 2.135 ----- ----- -0.359 ----- 0.118 RESID 37 (V): 3.001 0.269 ----- 1.001 3.676 0.881 RESID 38 (T): 13.038 -0.101 ----- 1.065 -3.271 2.980 RESID 39 (K): 0.245 ----- ----- -1.125 0.640 -0.099 RESID 40 (P): ----- ----- ----- -0.269 0.486 ----- RESID 41 (Q): 4.686 -0.041 ----- -0.643 0.449 0.497 RESID 42 (A): 3.400 -0.333 ----- 0.437 -0.630 0.121 RESID 43 (G): -0.659 ----- ----- 0.406 ----- 0.372 RESID 44 (K): -2.249 0.222 ----- -0.530 0.804 0.465 RESID 45 (K): -5.297 0.112 ----- 0.875 1.175 -0.279 RESID 46 (V): -5.469 0.186 ----- -0.417 -0.439 -0.084 RESID 47 (T): -5.864 0.463 ----- -0.905 1.944 -0.452 RESID 48 (V): -2.246 0.474 ----- -0.310 -0.214 0.610 RESID 49 (H): 1.737 0.925 ----- 0.332 1.615 0.409 RESID 50 (Y): -4.204 0.614 ----- -0.164 1.265 0.910 RESID 51 (D): 1.844 0.120 ----- 0.959 -0.387 0.214 RESID 52 (G): 4.823 ----- ----- 1.246 ----- 1.036 RESID 53 (R): 1.496 0.361 ----- -0.471 0.101 0.651 RESID 54 (F): -3.467 -0.687 ----- 0.811 -0.968 -0.381 RESID 55 (P): ----- -0.029 ----- 1.128 0.035 ----- RESID 56 (D): -2.877 -0.060 ----- -0.940 -0.972 -0.479 RESID 57 (G): 0.438 ----- ----- 0.131 ----- 0.541 RESID 58 (K): 0.722 -0.183 ----- 0.914 -0.526 0.137 RESID 59 (Q): 2.029 -0.147 ----- 1.476 0.326 0.404 RESID 60 (F): 0.468 0.452 ----- -2.484 1.314 -0.386 RESID 61 (D): 1.144 ----- ----- 1.088 0.804 0.148 RESID 62 (S): -3.209 ----- ----- -0.540 2.681 -0.460 RESID 63 (S): 0.582 -0.189 ----- 0.718 -1.629 -0.083 RESID 64 (R): 3.034 -0.444 ----- 0.423 -0.392 0.111 RESID 65 (S): -0.111 -0.207 ----- 1.053 -0.329 -0.428 RESID 66 (R): -2.267 0.135 ----- 0.687 1.016 -0.264 RESID 67 (G): -1.567 ----- ----- 0.326 ----- 0.061 RESID 68 (K): -2.912 0.321 ----- 0.182 0.167 -0.436 RESID 69 (P): ----- -0.714 ----- 0.813 -0.337 ----- RESID 70 (F): 4.135 0.183 ----- -0.348 -0.026 0.236 RESID 71 (Q): -0.756 0.289 ----- -0.921 2.328 0.069 RESID 72 (F): -2.831 -0.155 ----- -0.385 -0.531 -0.608 RESID 73 (T): 0.702 -0.708 ----- -0.399 -1.515 -0.073 RESID 74 (L): 4.285 -0.058 ----- 0.967 -0.826 -0.439 RESID 75 (G): 4.537 ----- ----- 0.799 ----- 1.307 RESID 76 (A): -1.093 -0.268 ----- 1.177 -0.577 -0.210 RESID 77 (G): 3.541 ----- ----- 0.732 ----- -0.005 RESID 78 (E): 0.141 -0.177 ----- -0.068 0.705 0.617 RESID 79 (V): -4.752 -0.359 ----- -2.563 0.667 -0.782 RESID 80 (I): -4.408 -0.317 ----- 0.735 -0.652 -0.757 RESID 81 (K): -0.163 0.157 ----- 0.721 0.972 0.167 RESID 82 (G): -5.074 ----- ----- 0.020 ----- 1.502 RESID 83 (W): -2.610 -0.400 ----- 1.562 0.496 0.055 RESID 84 (D): 0.208 -0.359 ----- 0.133 0.126 -1.322 RESID 85 (Q): -4.066 -0.036 ----- -0.064 0.091 -0.000 RESID 86 (G): -1.988 ----- ----- 1.398 ----- 0.171 RESID 87 (V): 3.199 -0.338 ----- 2.021 -1.654 0.987 RESID 88 (A): -6.479 -0.160 ----- -0.351 0.023 -1.309 RESID 89 (T): -7.528 0.127 ----- 0.085 2.247 -0.653 RESID 90 (M): 5.150 ----- ----- 2.314 0.418 0.136 RESID 91 (T): -4.609 0.480 ----- 0.121 -0.277 -1.030 RESID 92 (L): 0.554 -0.409 ----- 2.466 0.441 0.049 RESID 93 (G): 4.685 ----- ----- -0.613 ----- -0.088 RESID 94 (E): 3.411 -0.632 ----- 1.522 0.117 1.115 RESID 95 (K): 0.558 0.382 ----- -0.525 -0.817 0.127 RESID 96 (A): 0.111 -0.412 ----- 0.176 0.531 0.207 RESID 97 (L): 0.022 0.438 ----- -1.358 2.477 0.339 RESID 98 (F): -4.140 -0.073 ----- 0.908 -1.125 0.697 RESID 99 (T): -2.471 ----- ----- 0.896 -0.685 0.910 RESID 100 (I): -1.259 ----- ----- 2.025 1.245 0.983 RESID 101 (P): ----- ----- ----- -0.243 0.649 ----- RESID 102 (Y): -2.071 0.409 ----- 0.730 -0.199 0.303 RESID 103 (Q): 6.831 -0.011 ----- 2.038 -1.098 1.324 RESID 104 (L): 0.277 0.002 ----- -0.832 0.912 0.012 RESID 105 (A): 4.710 0.005 ----- -0.985 -1.000 0.526 RESID 106 (Y): 3.621 0.180 ----- 0.997 -0.553 0.667 RESID 107 (G): -3.634 ----- ----- -0.085 ----- 0.361 RESID 108 (E): ----- -0.630 ----- 0.368 -0.078 ----- RESID 109 (R): -3.758 -0.030 ----- 1.659 -0.634 1.021 RESID 110 (G): 24.741 ----- ----- -0.249 ----- -1.115 RESID 111 (Y): -1.604 ----- ----- -4.710 -0.189 -0.250 RESID 113 (P): ----- ----- ----- -0.878 2.522 ----- RESID 114 (V): 11.547 -0.215 ----- 2.126 1.331 0.130 RESID 115 (I): -4.397 ----- ----- -0.901 -0.187 -0.311 RESID 117 (P): ----- -0.606 ----- -0.221 1.038 ----- RESID 118 (K): 0.322 -0.981 ----- 0.762 -0.520 -0.999 RESID 119 (A): -0.044 0.006 ----- 1.228 0.283 0.095 RESID 120 (T): 1.432 ----- ----- -0.901 0.246 -0.281 RESID 121 (L): -3.158 ----- ----- 0.053 0.312 -0.305 RESID 122 (V): -2.335 1.004 ----- -1.461 0.646 0.183 RESID 123 (F): -3.668 -0.057 ----- -0.755 1.083 0.020 RESID 124 (E): 0.891 1.137 ----- -0.858 1.682 0.468 RESID 125 (V): 8.089 ----- ----- 0.640 2.290 0.446 RESID 126 (E): 1.405 0.739 ----- -0.910 0.450 0.712 RESID 127 (L): -1.064 ----- ----- 0.882 -0.100 -0.283 RESID 128 (L): 0.483 -0.012 ----- 0.283 1.665 -0.131 RESID 129 (A): 1.732 0.037 ----- 0.837 -0.289 -0.041 DATA CS_STAT_INFO N RMS: 4.214 ppm Count: 110 Average Difference: -0.096 +/- 4.232 ppm DATA CS_STAT_INFO HA RMS: 0.463 ppm Count: 113 Average Difference: -0.006 +/- 0.465 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.250 ppm Count: 120 Average Difference: -0.248 +/- 1.230 ppm DATA CS_STAT_INFO CB RMS: 1.318 ppm Count: 104 Average Difference: -0.312 +/- 1.287 ppm DATA CS_STAT_INFO HN RMS: 0.720 ppm Count: 110 Average Difference: -0.103 +/- 0.716 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 8 (H): CA 54.700 54.700 54.981 -0.281 RESID 8 (H): CB 31.200 31.200 31.156 0.044 RESID 9 (M): N 120.000 120.000 121.874 -1.874 RESID 9 (M): HA 4.280 4.280 4.601 -0.321 RESID 9 (M): CA 55.500 55.500 55.389 0.111 RESID 9 (M): CB 32.500 32.500 35.428 -2.928 RESID 9 (M): H 8.110 8.110 8.671 -0.561 RESID 10 (G): N 109.800 109.800 113.968 -4.168 RESID 10 (G): CA 45.300 45.300 44.671 0.629 RESID 10 (G): H 8.440 8.440 8.830 -0.390 RESID 11 (T): N 113.600 113.600 116.120 -2.520 RESID 11 (T): HA 4.330 4.330 4.232 0.098 RESID 11 (T): CA 62.000 62.000 63.513 -1.513 RESID 11 (T): CB 69.900 69.900 69.880 0.020 RESID 11 (T): H 8.070 8.070 7.570 0.500 RESID 12 (L): N 124.200 124.200 118.547 5.653 RESID 12 (L): HA 4.320 4.320 4.703 -0.383 RESID 12 (L): CA 55.500 55.500 54.659 0.841 RESID 12 (L): CB 42.100 42.100 42.804 -0.705 RESID 12 (L): H 8.380 8.380 8.053 0.327 RESID 13 (E): N 121.600 121.600 121.052 0.548 RESID 13 (E): HA 4.200 4.200 4.376 -0.176 RESID 13 (E): CA 56.900 56.900 55.420 1.480 RESID 13 (E): CB 30.000 30.000 29.956 0.044 RESID 13 (E): H 8.430 8.430 7.849 0.581 RESID 14 (A): N 124.400 124.400 130.091 -5.691 RESID 14 (A): HA 4.270 4.270 4.268 0.002 RESID 14 (A): CA 52.700 52.700 52.641 0.059 RESID 14 (A): CB 19.100 19.100 18.253 0.847 RESID 14 (A): H 8.290 8.290 8.763 -0.473 RESID 15 (Q): N 119.100 119.100 122.980 -3.880 RESID 15 (Q): HA 4.390 4.390 4.531 -0.141 RESID 15 (Q): CA 56.000 56.000 55.898 0.103 RESID 15 (Q): CB 29.400 29.400 31.241 -1.841 RESID 15 (Q): H 8.370 8.370 8.189 0.181 RESID 16 (T): N 114.900 114.900 120.181 -5.281 RESID 16 (T): CA 62.100 62.100 61.411 0.689 RESID 16 (T): CB 69.800 69.800 72.223 -2.423 RESID 16 (T): H 8.200 8.200 8.788 -0.588 RESID 17 (Q): N 122.200 122.200 124.386 -2.186 RESID 17 (Q): HA 4.430 4.430 4.208 0.222 RESID 17 (Q): CA 55.600 55.600 56.612 -1.012 RESID 17 (Q): CB 29.700 29.700 27.585 2.115 RESID 17 (Q): H 8.420 8.420 8.733 -0.313 RESID 18 (G): N 110.100 110.100 113.422 -3.322 RESID 18 (G): CA 44.600 44.600 44.242 0.358 RESID 18 (G): H 8.360 8.360 7.848 0.512 RESID 19 (P): HA 4.440 4.440 4.454 -0.014 RESID 19 (P): CA 63.600 63.600 62.789 0.811 RESID 19 (P): CB 32.000 32.000 31.191 0.809 RESID 20 (G): N 109.400 109.400 111.491 -2.091 RESID 20 (G): CA 45.300 45.300 43.956 1.343 RESID 20 (G): H 8.630 8.630 7.728 0.902 RESID 21 (S): N 115.400 115.400 116.475 -1.075 RESID 21 (S): CA 63.800 63.800 60.687 3.113 RESID 21 (S): CB 69.800 69.800 63.008 6.792 RESID 21 (S): H 4.180 4.180 8.632 -4.452 RESID 22 (M): N 121.900 121.900 118.006 3.894 RESID 22 (M): CA 55.500 55.500 55.543 -0.043 RESID 22 (M): CB 32.800 32.800 31.328 1.472 RESID 22 (M): H 8.440 8.440 8.057 0.383 RESID 23 (S): N 116.600 116.600 113.757 2.843 RESID 23 (S): HA 4.400 4.400 4.193 0.207 RESID 23 (S): CA 58.300 58.300 60.907 -2.607 RESID 23 (S): CB 63.700 63.700 61.071 2.629 RESID 23 (S): H 8.290 8.290 8.355 -0.065 RESID 24 (A): N 125.700 125.700 129.219 -3.519 RESID 24 (A): HA 4.290 4.290 4.150 0.140 RESID 24 (A): CA 52.100 52.100 52.675 -0.576 RESID 24 (A): CB 19.300 19.300 18.872 0.428 RESID 24 (A): H 8.200 8.200 8.000 0.200 RESID 25 (Q): N 118.300 118.300 120.493 -2.193 RESID 25 (Q): HA 4.510 4.510 4.610 -0.100 RESID 25 (Q): CA 54.200 54.200 54.502 -0.302 RESID 25 (Q): CB 31.300 31.300 32.482 -1.182 RESID 25 (Q): H 8.280 8.280 8.118 0.162 RESID 26 (L): N 122.100 122.100 122.750 -0.650 RESID 26 (L): HA 4.460 4.460 4.537 -0.077 RESID 26 (L): CA 55.300 55.300 55.117 0.183 RESID 26 (L): CB 43.500 43.500 43.639 -0.139 RESID 26 (L): H 8.480 8.480 8.584 -0.104 RESID 27 (E): N 125.300 125.300 127.252 -1.952 RESID 27 (E): CA 55.300 55.300 55.480 -0.180 RESID 27 (E): CB 32.400 32.400 31.308 1.092 RESID 27 (E): H 8.240 8.240 8.572 -0.332 RESID 28 (K): N 125.000 125.000 124.568 0.432 RESID 28 (K): HA 4.610 4.610 4.777 -0.167 RESID 28 (K): CA 54.500 54.500 54.663 -0.163 RESID 28 (K): CB 35.700 35.700 33.331 2.369 RESID 28 (K): H 8.810 8.810 8.413 0.397 RESID 29 (K): N 128.100 128.100 126.150 1.950 RESID 29 (K): HA 5.030 5.030 4.559 0.471 RESID 29 (K): CA 55.000 55.000 53.900 1.100 RESID 29 (K): CB 36.200 36.200 33.245 2.955 RESID 29 (K): H 8.850 8.850 8.795 0.055 RESID 30 (V): N 127.200 127.200 127.023 0.177 RESID 30 (V): HA 3.660 3.660 3.953 -0.293 RESID 30 (V): CA 64.800 64.800 63.394 1.406 RESID 30 (V): CB 31.600 31.600 30.153 1.447 RESID 30 (V): H 9.170 9.170 8.975 0.195 RESID 31 (L): N 129.800 129.800 129.486 0.314 RESID 31 (L): HA 4.440 4.440 4.403 0.037 RESID 31 (L): CA 56.000 56.000 56.350 -0.350 RESID 31 (L): CB 41.800 41.800 42.868 -1.068 RESID 31 (L): H 9.020 9.020 8.744 0.276 RESID 32 (T): N 115.700 115.700 114.443 1.257 RESID 32 (T): CA 59.300 59.300 59.686 -0.386 RESID 32 (T): CB 72.500 72.500 70.347 2.152 RESID 32 (T): H 8.220 8.220 8.146 0.074 RESID 33 (P): HA 4.290 4.290 4.352 -0.062 RESID 33 (P): CA 63.000 63.000 62.786 0.214 RESID 33 (P): CB 32.400 32.400 31.868 0.532 RESID 34 (G): N 109.400 109.400 111.881 -2.481 RESID 34 (G): CA 44.200 44.200 43.609 0.591 RESID 34 (G): H 9.010 9.010 8.485 0.525 RESID 35 (D): N 119.400 119.400 119.829 -0.429 RESID 35 (D): HA 4.330 4.330 4.343 -0.013 RESID 35 (D): CA 54.700 54.700 56.685 -1.985 RESID 35 (D): CB 39.400 39.400 41.274 -1.874 RESID 35 (D): H 8.370 8.370 8.406 -0.036 RESID 36 (G): N 107.900 107.900 106.635 1.265 RESID 36 (G): CA 46.000 46.000 45.529 0.471 RESID 36 (G): H 8.750 8.750 8.510 0.240 RESID 37 (V): N 116.200 116.200 118.099 -1.899 RESID 37 (V): HA 4.500 4.500 4.467 0.033 RESID 37 (V): CA 62.500 62.500 63.190 -0.690 RESID 37 (V): CB 35.900 35.900 32.670 3.230 RESID 37 (V): H 8.590 8.590 7.685 0.905 RESID 38 (T): N 126.400 126.400 117.671 8.729 RESID 38 (T): HA 4.210 4.210 4.294 -0.084 RESID 38 (T): CA 63.300 63.300 62.131 1.169 RESID 38 (T): CB 65.800 65.800 67.229 -1.429 RESID 38 (T): H 10.650 10.650 8.010 2.640 RESID 39 (K): N 127.000 127.000 127.478 -0.478 RESID 39 (K): CA 53.400 53.400 53.671 -0.271 RESID 39 (K): CB 33.200 33.200 32.998 0.202 RESID 39 (K): H 8.390 8.390 7.836 0.554 RESID 40 (P): CA 62.200 62.200 62.829 -0.629 RESID 40 (P): CB 33.300 33.300 31.987 1.313 RESID 41 (Q): N 120.900 120.900 123.970 -3.070 RESID 41 (Q): HA 4.460 4.460 4.466 -0.006 RESID 41 (Q): CA 53.700 53.700 54.466 -0.766 RESID 41 (Q): CB 31.500 31.500 30.884 0.616 RESID 41 (Q): H 8.750 8.750 8.127 0.623 RESID 42 (A): N 125.700 125.700 123.190 2.510 RESID 42 (A): HA 3.780 3.780 4.037 -0.257 RESID 42 (A): CA 53.400 53.400 52.611 0.789 RESID 42 (A): CB 17.800 17.800 19.000 -1.200 RESID 42 (A): H 8.550 8.550 8.149 0.401 RESID 43 (G): N 109.700 109.700 108.403 1.297 RESID 43 (G): CA 45.200 45.200 45.158 0.042 RESID 43 (G): H 8.970 8.970 8.618 0.352 RESID 44 (K): N 120.300 120.300 120.080 0.220 RESID 44 (K): HA 4.670 4.670 4.523 0.147 RESID 44 (K): CA 53.800 53.800 53.929 -0.129 RESID 44 (K): CB 34.100 34.100 35.175 -1.075 RESID 44 (K): H 7.920 7.920 7.435 0.485 RESID 45 (K): N 120.800 120.800 125.588 -4.788 RESID 45 (K): HA 4.520 4.520 4.294 0.226 RESID 45 (K): CA 56.300 56.300 56.221 0.079 RESID 45 (K): CB 32.900 32.900 31.795 1.105 RESID 45 (K): H 8.340 8.340 8.606 -0.266 RESID 46 (V): N 117.600 117.600 123.057 -5.457 RESID 46 (V): HA 4.560 4.560 4.443 0.117 RESID 46 (V): CA 58.900 58.900 59.432 -0.532 RESID 46 (V): CB 33.900 33.900 33.454 0.446 RESID 46 (V): H 8.560 8.560 8.715 -0.155 RESID 47 (T): N 115.600 115.600 121.680 -6.080 RESID 47 (T): HA 5.100 5.100 4.726 0.374 RESID 47 (T): CA 61.600 61.600 62.484 -0.885 RESID 47 (T): CB 69.800 69.800 68.537 1.263 RESID 47 (T): H 8.130 8.130 8.472 -0.342 RESID 48 (V): N 118.100 118.100 120.935 -2.835 RESID 48 (V): HA 5.790 5.790 5.095 0.695 RESID 48 (V): CA 58.000 58.000 58.423 -0.423 RESID 48 (V): CB 35.500 35.500 35.548 -0.048 RESID 48 (V): H 9.740 9.740 9.193 0.547 RESID 49 (H): N 119.000 119.000 118.094 0.906 RESID 49 (H): HA 5.810 5.810 4.783 1.027 RESID 49 (H): CA 54.600 54.600 54.542 0.058 RESID 49 (H): CB 35.600 35.600 33.808 1.792 RESID 49 (H): H 8.630 8.630 8.429 0.201 RESID 50 (Y): N 116.800 116.800 122.646 -5.846 RESID 50 (Y): HA 6.230 6.230 5.050 1.180 RESID 50 (Y): CA 56.000 56.000 55.843 0.157 RESID 50 (Y): CB 43.500 43.500 41.173 2.327 RESID 50 (Y): H 9.870 9.870 8.498 1.372 RESID 51 (D): N 120.400 120.400 120.650 -0.250 RESID 51 (D): HA 4.950 4.950 4.718 0.232 RESID 51 (D): CA 54.400 54.400 53.037 1.363 RESID 51 (D): CB 44.900 44.900 45.078 -0.178 RESID 51 (D): H 8.840 8.840 8.655 0.185 RESID 52 (G): N 112.500 112.500 109.492 3.008 RESID 52 (G): CA 45.300 45.300 44.315 0.985 RESID 52 (G): H 9.130 9.130 8.382 0.748 RESID 53 (R): N 125.200 125.200 123.420 1.780 RESID 53 (R): HA 5.030 5.030 4.562 0.468 RESID 53 (R): CA 53.900 53.900 53.940 -0.040 RESID 53 (R): CB 34.800 34.800 34.660 0.140 RESID 53 (R): H 9.370 9.370 8.490 0.880 RESID 54 (F): N 119.400 119.400 122.888 -3.488 RESID 54 (F): HA 4.240 4.240 4.970 -0.730 RESID 54 (F): CA 57.300 57.300 56.297 1.003 RESID 54 (F): CB 37.700 37.700 39.162 -1.462 RESID 54 (F): H 8.770 8.770 9.072 -0.302 RESID 55 (P): HA 4.280 4.280 4.253 0.027 RESID 55 (P): CA 65.700 65.700 64.919 0.781 RESID 55 (P): CB 31.800 31.800 31.561 0.239 RESID 56 (D): N 113.600 113.600 116.513 -2.913 RESID 56 (D): HA 4.470 4.470 4.505 -0.035 RESID 56 (D): CA 53.900 53.900 54.828 -0.928 RESID 56 (D): CB 39.800 39.800 40.612 -0.812 RESID 56 (D): H 7.780 7.780 8.403 -0.623 RESID 57 (G): N 108.700 108.700 108.148 0.552 RESID 57 (G): CA 44.900 44.900 44.763 0.138 RESID 57 (G): H 8.440 8.440 7.952 0.488 RESID 58 (K): N 122.800 122.800 121.822 0.978 RESID 58 (K): HA 4.250 4.250 4.407 -0.157 RESID 58 (K): CA 57.500 57.500 57.046 0.454 RESID 58 (K): CB 32.600 32.600 32.932 -0.333 RESID 58 (K): H 8.230 8.230 8.196 0.034 RESID 59 (Q): N 125.800 125.800 121.085 4.715 RESID 59 (Q): HA 4.450 4.450 4.700 -0.250 RESID 59 (Q): CA 56.300 56.300 54.681 1.619 RESID 59 (Q): CB 30.900 30.900 30.882 0.018 RESID 59 (Q): H 8.810 8.810 8.240 0.570 RESID 60 (F): N 121.200 121.200 116.731 4.469 RESID 60 (F): HA 5.100 5.100 5.121 -0.021 RESID 60 (F): CA 56.500 56.500 57.710 -1.210 RESID 60 (F): CB 40.900 40.900 40.475 0.425 RESID 60 (F): H 8.340 8.340 8.563 -0.223 RESID 61 (D): N 119.100 119.100 119.907 -0.807 RESID 61 (D): CA 54.700 54.700 53.992 0.708 RESID 61 (D): CB 44.200 44.200 43.278 0.922 RESID 61 (D): H 7.030 7.030 7.434 -0.404 RESID 62 (S): N 117.400 117.400 119.230 -1.830 RESID 62 (S): CA 57.000 57.000 57.706 -0.706 RESID 62 (S): CB 64.800 64.800 63.495 1.305 RESID 62 (S): H 8.100 8.100 8.440 -0.340 RESID 63 (S): N 123.600 123.600 120.589 3.011 RESID 63 (S): HA 4.200 4.200 4.458 -0.258 RESID 63 (S): CA 61.300 61.300 60.379 0.921 RESID 63 (S): CB 61.300 61.300 63.367 -2.067 RESID 63 (S): H 8.070 8.070 8.486 -0.416 RESID 64 (R): N 124.000 124.000 119.635 4.365 RESID 64 (R): HA 3.620 3.620 4.324 -0.704 RESID 64 (R): CA 59.300 59.300 59.064 0.236 RESID 64 (R): CB 28.800 28.800 29.860 -1.060 RESID 64 (R): H 8.810 8.810 8.625 0.185 RESID 65 (S): N 114.600 114.600 113.717 0.883 RESID 65 (S): HA 4.190 4.190 4.381 -0.191 RESID 65 (S): CA 60.700 60.700 60.274 0.426 RESID 65 (S): CB 62.700 62.700 62.862 -0.162 RESID 65 (S): H 7.800 7.800 7.667 0.133 RESID 66 (R): N 118.000 118.000 118.666 -0.666 RESID 66 (R): HA 4.420 4.420 4.347 0.073 RESID 66 (R): CA 57.100 57.100 55.563 1.537 RESID 66 (R): CB 31.500 31.500 30.223 1.277 RESID 66 (R): H 7.110 7.110 7.257 -0.147 RESID 67 (G): N 106.700 106.700 108.207 -1.507 RESID 67 (G): CA 45.800 45.800 45.868 -0.068 RESID 67 (G): H 7.800 7.800 7.732 0.068 RESID 68 (K): N 117.600 117.600 121.176 -3.576 RESID 68 (K): HA 5.010 5.010 4.665 0.345 RESID 68 (K): CA 53.100 53.100 53.818 -0.718 RESID 68 (K): CB 34.900 34.900 33.804 1.096 RESID 68 (K): H 7.440 7.440 7.736 -0.296 RESID 69 (P): HA 4.060 4.060 5.063 -1.003 RESID 69 (P): CA 62.700 62.700 62.029 0.671 RESID 69 (P): CB 32.300 32.300 32.778 -0.478 RESID 70 (F): N 123.200 123.200 121.267 1.933 RESID 70 (F): HA 5.040 5.040 4.913 0.127 RESID 70 (F): CA 57.100 57.100 57.149 -0.049 RESID 70 (F): CB 42.900 42.900 43.036 -0.136 RESID 70 (F): H 9.180 9.180 9.120 0.060 RESID 71 (Q): N 126.000 126.000 125.692 0.308 RESID 71 (Q): HA 5.750 5.750 5.361 0.389 RESID 71 (Q): CA 53.300 53.300 54.270 -0.970 RESID 71 (Q): CB 32.900 32.900 31.186 1.714 RESID 71 (Q): H 8.020 8.020 8.021 -0.001 RESID 72 (F): N 116.800 116.800 119.605 -2.805 RESID 72 (F): HA 4.700 4.700 4.878 -0.178 RESID 72 (F): CA 55.500 55.500 56.260 -0.760 RESID 72 (F): CB 40.900 40.900 41.359 -0.459 RESID 72 (F): H 8.110 8.110 8.856 -0.746 RESID 73 (T): N 118.800 118.800 118.015 0.785 RESID 73 (T): HA 3.960 3.960 4.365 -0.405 RESID 73 (T): CA 62.600 62.600 62.383 0.217 RESID 73 (T): CB 67.500 67.500 68.497 -0.997 RESID 73 (T): H 9.080 9.080 8.401 0.679 RESID 74 (L): N 132.500 132.500 128.679 3.821 RESID 74 (L): HA 4.140 4.140 3.937 0.203 RESID 74 (L): CA 56.800 56.800 55.986 0.814 RESID 74 (L): CB 41.800 41.800 42.716 -0.916 RESID 74 (L): H 8.220 8.220 8.238 -0.018 RESID 75 (G): N 118.100 118.100 114.250 3.850 RESID 75 (G): CA 46.200 46.200 45.288 0.912 RESID 75 (G): H 9.850 9.850 9.185 0.665 RESID 76 (A): N 120.600 120.600 121.533 -0.933 RESID 76 (A): HA 4.500 4.500 4.761 -0.261 RESID 76 (A): CA 51.900 51.900 51.552 0.348 RESID 76 (A): CB 20.200 20.200 21.453 -1.253 RESID 76 (A): H 7.550 7.550 7.559 -0.009 RESID 77 (G): N 110.500 110.500 106.769 3.731 RESID 77 (G): CA 46.400 46.400 45.367 1.032 RESID 77 (G): H 8.790 8.790 8.722 0.068 RESID 78 (E): N 119.400 119.400 117.992 1.408 RESID 78 (E): HA 4.150 4.150 4.276 -0.126 RESID 78 (E): CA 57.200 57.200 57.787 -0.587 RESID 78 (E): CB 30.900 30.900 29.844 1.056 RESID 78 (E): H 9.240 9.240 8.630 0.610 RESID 79 (V): N 108.600 108.600 113.743 -5.143 RESID 79 (V): HA 4.220 4.220 4.419 -0.199 RESID 79 (V): CA 57.300 57.300 59.822 -2.522 RESID 79 (V): CB 35.400 35.400 34.370 1.030 RESID 79 (V): H 6.760 6.760 7.457 -0.697 RESID 80 (I): N 111.800 111.800 114.470 -2.670 RESID 80 (I): HA 3.800 3.800 4.122 -0.322 RESID 80 (I): CA 61.800 61.800 61.061 0.739 RESID 80 (I): CB 38.000 38.000 38.464 -0.464 RESID 80 (I): H 7.300 7.300 7.618 -0.318 RESID 81 (K): N 124.700 124.700 125.845 -1.145 RESID 81 (K): HA 4.160 4.160 4.013 0.147 RESID 81 (K): CA 59.700 59.700 58.430 1.270 RESID 81 (K): CB 32.800 32.800 31.213 1.587 RESID 81 (K): H 8.880 8.880 8.800 0.080 RESID 82 (G): N 101.700 101.700 107.869 -6.169 RESID 82 (G): CA 47.300 47.300 47.044 0.256 RESID 82 (G): H 9.580 9.580 7.788 1.792 RESID 83 (W): N 119.300 119.300 121.935 -2.635 RESID 83 (W): HA 4.010 4.010 4.290 -0.280 RESID 83 (W): CA 59.300 59.300 57.054 2.245 RESID 83 (W): CB 29.100 29.100 28.417 0.683 RESID 83 (W): H 7.450 7.450 7.373 0.077 RESID 84 (D): N 120.900 120.900 119.944 0.956 RESID 84 (D): HA 4.000 4.000 4.477 -0.477 RESID 84 (D): CA 58.200 58.200 57.966 0.234 RESID 84 (D): CB 41.000 41.000 40.981 0.019 RESID 84 (D): H 7.120 7.120 8.406 -1.286 RESID 85 (Q): N 114.500 114.500 118.636 -4.136 RESID 85 (Q): HA 4.000 4.000 4.020 -0.020 RESID 85 (Q): CA 58.200 58.200 58.417 -0.217 RESID 85 (Q): CB 28.900 28.900 28.791 0.108 RESID 85 (Q): H 8.360 8.360 7.948 0.412 RESID 86 (G): N 106.300 106.300 107.330 -1.030 RESID 86 (G): CA 47.700 47.700 46.753 0.947 RESID 86 (G): H 7.960 7.960 7.816 0.144 RESID 87 (V): N 125.300 125.300 116.745 8.555 RESID 87 (V): HA 3.630 3.630 4.026 -0.396 RESID 87 (V): CA 66.400 66.400 64.274 2.126 RESID 87 (V): CB 30.300 30.300 31.503 -1.202 RESID 87 (V): H 9.090 9.090 8.014 1.076 RESID 88 (A): N 116.500 116.500 124.295 -7.795 RESID 88 (A): HA 3.990 3.990 4.176 -0.186 RESID 88 (A): CA 54.300 54.300 54.495 -0.195 RESID 88 (A): CB 18.600 18.600 18.714 -0.114 RESID 88 (A): H 6.750 6.750 7.968 -1.218 RESID 89 (T): N 105.500 105.500 112.097 -6.597 RESID 89 (T): HA 4.520 4.520 4.421 0.099 RESID 89 (T): CA 62.300 62.300 62.098 0.202 RESID 89 (T): CB 71.100 71.100 68.851 2.249 RESID 89 (T): H 7.400 7.400 8.074 -0.674 RESID 90 (M): N 122.400 122.400 117.077 5.323 RESID 90 (M): CA 56.200 56.200 54.170 2.030 RESID 90 (M): CB 36.800 36.800 36.194 0.606 RESID 90 (M): H 7.550 7.550 7.357 0.193 RESID 91 (T): N 105.200 105.200 109.476 -4.276 RESID 91 (T): HA 5.120 5.120 4.747 0.373 RESID 91 (T): CA 59.800 59.800 59.822 -0.022 RESID 91 (T): CB 71.900 71.900 72.220 -0.320 RESID 91 (T): H 7.350 7.350 8.500 -1.150 RESID 92 (L): N 121.200 121.200 121.613 -0.413 RESID 92 (L): HA 3.600 3.600 3.929 -0.329 RESID 92 (L): CA 58.100 58.100 56.158 1.942 RESID 92 (L): CB 43.400 43.400 42.844 0.556 RESID 92 (L): H 8.180 8.180 8.172 0.008 RESID 93 (G): N 115.800 115.800 112.588 3.212 RESID 93 (G): CA 44.700 44.700 45.122 -0.422 RESID 93 (G): H 8.490 8.490 9.015 -0.525 RESID 94 (E): N 123.700 123.700 121.289 2.411 RESID 94 (E): HA 4.290 4.290 4.900 -0.610 RESID 94 (E): CA 56.100 56.100 55.086 1.014 RESID 94 (E): CB 33.500 33.500 32.907 0.593 RESID 94 (E): H 8.650 8.650 7.709 0.941 RESID 95 (K): N 124.200 124.200 125.808 -1.608 RESID 95 (K): HA 5.560 5.560 5.289 0.271 RESID 95 (K): CA 54.600 54.600 55.004 -0.404 RESID 95 (K): CB 35.300 35.300 36.448 -1.148 RESID 95 (K): H 8.950 8.950 8.641 0.309 RESID 96 (A): N 129.100 129.100 128.146 0.954 RESID 96 (A): HA 4.990 4.990 5.367 -0.377 RESID 96 (A): CA 50.500 50.500 50.669 -0.169 RESID 96 (A): CB 23.900 23.900 23.396 0.504 RESID 96 (A): H 9.530 9.530 9.310 0.220 RESID 97 (L): N 122.200 122.200 121.849 0.351 RESID 97 (L): HA 5.180 5.180 4.741 0.439 RESID 97 (L): CA 53.000 53.000 54.238 -1.238 RESID 97 (L): CB 45.800 45.800 43.275 2.525 RESID 97 (L): H 9.100 9.100 8.735 0.365 RESID 98 (F): N 125.800 125.800 129.943 -4.143 RESID 98 (F): HA 5.700 5.700 5.527 0.173 RESID 98 (F): CA 56.500 56.500 55.577 0.923 RESID 98 (F): CB 42.300 42.300 42.628 -0.328 RESID 98 (F): H 9.940 9.940 9.354 0.586 RESID 99 (T): N 121.600 121.600 125.251 -3.651 RESID 99 (T): CA 63.500 63.500 63.255 0.245 RESID 99 (T): CB 68.600 68.600 68.522 0.077 RESID 99 (T): H 9.100 9.100 8.686 0.414 RESID 100 (I): N 127.400 127.400 129.423 -2.023 RESID 100 (I): CA 58.700 58.700 56.742 1.958 RESID 100 (I): CB 39.400 39.400 37.381 2.019 RESID 100 (I): H 9.880 9.880 9.119 0.761 RESID 101 (P): CA 62.200 62.200 62.797 -0.597 RESID 101 (P): CB 32.500 32.500 31.674 0.826 RESID 102 (Y): N 118.100 118.100 122.051 -3.951 RESID 102 (Y): HA 4.470 4.470 4.002 0.468 RESID 102 (Y): CA 61.100 61.100 61.032 0.068 RESID 102 (Y): CB 37.000 37.000 37.188 -0.188 RESID 102 (Y): H 8.450 8.450 8.301 0.149 RESID 103 (Q): N 123.800 123.800 117.047 6.753 RESID 103 (Q): HA 4.050 4.050 3.877 0.173 RESID 103 (Q): CA 59.500 59.500 57.367 2.133 RESID 103 (Q): CB 27.300 27.300 27.517 -0.217 RESID 103 (Q): H 9.080 9.080 7.583 1.497 RESID 104 (L): N 116.800 116.800 119.335 -2.535 RESID 104 (L): HA 4.520 4.520 4.450 0.070 RESID 104 (L): CA 53.100 53.100 53.981 -0.881 RESID 104 (L): CB 43.400 43.400 41.831 1.569 RESID 104 (L): H 7.790 7.790 7.499 0.291 RESID 105 (A): N 125.400 125.400 120.713 4.687 RESID 105 (A): HA 4.470 4.470 4.407 0.063 RESID 105 (A): CA 51.000 51.000 51.598 -0.598 RESID 105 (A): CB 18.900 18.900 20.137 -1.237 RESID 105 (A): H 7.780 7.780 7.455 0.325 RESID 106 (Y): N 122.000 122.000 117.297 4.703 RESID 106 (Y): HA 4.610 4.610 4.389 0.221 RESID 106 (Y): CA 59.300 59.300 58.823 0.477 RESID 106 (Y): CB 37.400 37.400 38.000 -0.600 RESID 106 (Y): H 9.430 9.430 8.323 1.107 RESID 107 (G): N 105.500 105.500 107.837 -2.337 RESID 107 (G): CA 46.500 46.500 45.596 0.904 RESID 107 (G): H 8.490 8.490 8.098 0.392 RESID 108 (E): HA 3.510 3.510 4.386 -0.876 RESID 108 (E): CA 59.500 59.500 59.859 -0.359 RESID 108 (E): CB 29.600 29.600 29.765 -0.165 RESID 109 (R): N 115.900 115.900 117.954 -2.054 RESID 109 (R): HA 4.180 4.180 4.265 -0.085 RESID 109 (R): CA 57.400 57.400 54.766 2.634 RESID 109 (R): CB 30.700 30.700 31.404 -0.704 RESID 109 (R): H 8.840 8.840 7.596 1.244 RESID 110 (G): N 130.700 130.700 106.628 24.072 RESID 110 (G): CA 44.800 44.800 45.127 -0.327 RESID 110 (G): H 7.140 7.140 7.871 -0.731 RESID 111 (Y): N 119.700 119.700 118.822 0.878 RESID 111 (Y): CA 54.500 54.500 58.937 -4.437 RESID 111 (Y): CB 38.600 38.600 38.181 0.419 RESID 111 (Y): H 8.570 8.570 8.170 0.400 RESID 113 (P): CA 63.800 63.800 64.458 -0.658 RESID 113 (P): CB 34.300 34.300 31.734 2.566 RESID 114 (V): N 122.900 122.900 117.116 5.784 RESID 114 (V): HA 3.850 3.850 3.925 -0.075 RESID 114 (V): CA 65.600 65.600 63.536 2.064 RESID 114 (V): CB 33.000 33.000 32.161 0.839 RESID 114 (V): H 7.870 7.870 7.831 0.039 RESID 115 (I): N 118.100 118.100 120.922 -2.822 RESID 115 (I): CA 56.300 56.300 56.914 -0.614 RESID 115 (I): CB 37.700 37.700 37.603 0.097 RESID 115 (I): H 7.550 7.550 7.713 -0.163 RESID 117 (P): HA 3.620 3.620 4.291 -0.671 RESID 117 (P): CA 63.400 63.400 63.349 0.051 RESID 117 (P): CB 32.800 32.800 31.926 0.874 RESID 118 (K): N 115.100 115.100 117.638 -2.538 RESID 118 (K): HA 2.580 2.580 3.395 -0.815 RESID 118 (K): CA 57.900 57.900 56.782 1.118 RESID 118 (K): CB 29.700 29.700 29.603 0.097 RESID 118 (K): H 7.330 7.330 8.360 -1.030 RESID 119 (A): N 121.900 121.900 122.091 -0.191 RESID 119 (A): HA 4.450 4.450 4.485 -0.035 RESID 119 (A): CA 52.700 52.700 51.319 1.381 RESID 119 (A): CB 20.100 20.100 20.185 -0.085 RESID 119 (A): H 7.900 7.900 7.958 -0.058 RESID 120 (T): N 121.800 121.800 120.703 1.097 RESID 120 (T): CA 63.100 63.100 63.535 -0.435 RESID 120 (T): CB 69.800 69.800 69.305 0.495 RESID 120 (T): H 8.170 8.170 8.491 -0.321 RESID 121 (L): N 124.200 124.200 127.973 -3.773 RESID 121 (L): CA 53.100 53.100 52.740 0.360 RESID 121 (L): CB 46.300 46.300 46.175 0.125 RESID 121 (L): H 8.640 8.640 8.992 -0.352 RESID 122 (V): N 122.200 122.200 123.358 -1.158 RESID 122 (V): HA 5.290 5.290 4.311 0.980 RESID 122 (V): CA 60.700 60.700 61.999 -1.299 RESID 122 (V): CB 33.300 33.300 32.582 0.718 RESID 122 (V): H 8.860 8.860 8.548 0.312 RESID 123 (F): N 122.900 122.900 127.034 -4.134 RESID 123 (F): HA 5.400 5.400 5.407 -0.007 RESID 123 (F): CA 55.400 55.400 56.172 -0.772 RESID 123 (F): CB 44.000 44.000 42.531 1.469 RESID 123 (F): H 9.620 9.620 9.494 0.126 RESID 124 (E): N 125.500 125.500 125.276 0.224 RESID 124 (E): HA 5.900 5.900 4.811 1.089 RESID 124 (E): CA 55.600 55.600 56.504 -0.904 RESID 124 (E): CB 31.800 31.800 30.109 1.691 RESID 124 (E): H 9.180 9.180 8.815 0.365 RESID 125 (V): N 128.100 128.100 121.026 7.074 RESID 125 (V): CA 61.300 61.300 59.680 1.620 RESID 125 (V): CB 35.800 35.800 35.012 0.788 RESID 125 (V): H 9.600 9.600 9.096 0.504 RESID 126 (E): N 128.500 128.500 124.345 4.155 RESID 126 (E): HA 5.630 5.630 5.186 0.444 RESID 126 (E): CA 53.500 53.500 54.863 -1.363 RESID 126 (E): CB 34.000 34.000 34.417 -0.417 RESID 126 (E): H 9.420 9.420 8.868 0.552 RESID 127 (L): N 127.900 127.900 127.437 0.463 RESID 127 (L): CA 55.100 55.100 54.068 1.032 RESID 127 (L): CB 41.400 41.400 42.629 -1.228 RESID 127 (L): H 8.720 8.720 9.041 -0.321 RESID 128 (L): N 128.700 128.700 128.908 -0.208 RESID 128 (L): HA 4.400 4.400 4.603 -0.203 RESID 128 (L): CA 55.900 55.900 55.223 0.677 RESID 128 (L): CB 43.700 43.700 42.410 1.290 RESID 128 (L): H 8.690 8.690 8.909 -0.219 RESID 129 (A): N 118.600 118.600 118.109 0.491 RESID 129 (A): HA 4.460 4.460 4.658 -0.198 RESID 129 (A): CA 52.800 52.800 51.382 1.418 RESID 129 (A): CB 21.100 21.100 22.574 -1.474 RESID 129 (A): H 7.810 7.810 7.883 -0.073 N HA C CA CB H RESID 9 (M): -1.874 -0.321 ----- 0.111 -2.928 -0.561 RESID 10 (G): -4.168 ----- ----- 0.629 ----- -0.390 RESID 11 (T): -2.520 0.098 ----- -1.513 0.020 0.500 RESID 12 (L): 5.653 -0.383 ----- 0.841 -0.705 0.327 RESID 13 (E): 0.548 -0.176 ----- 1.480 0.044 0.581 RESID 14 (A): -5.691 0.002 ----- 0.059 0.847 -0.473 RESID 15 (Q): -3.880 -0.141 ----- 0.103 -1.841 0.181 RESID 16 (T): -5.281 ----- ----- 0.689 -2.423 -0.588 RESID 17 (Q): -2.186 0.222 ----- -1.012 2.115 -0.313 RESID 18 (G): -3.322 ----- ----- 0.358 ----- 0.512 RESID 19 (P): ----- -0.014 ----- 0.811 0.809 ----- RESID 20 (G): -2.091 ----- ----- 1.343 ----- 0.902 RESID 21 (S): -1.075 ----- ----- 3.113 6.792 -4.452 RESID 22 (M): 3.894 ----- ----- -0.043 1.472 0.383 RESID 23 (S): 2.843 0.207 ----- -2.607 2.629 -0.065 RESID 24 (A): -3.519 0.140 ----- -0.576 0.428 0.200 RESID 25 (Q): -2.193 -0.100 ----- -0.302 -1.182 0.162 RESID 26 (L): -0.650 -0.077 ----- 0.183 -0.139 -0.104 RESID 27 (E): -1.952 ----- ----- -0.180 1.092 -0.332 RESID 28 (K): 0.432 -0.167 ----- -0.163 2.369 0.397 RESID 29 (K): 1.950 0.471 ----- 1.100 2.955 0.055 RESID 30 (V): 0.177 -0.293 ----- 1.406 1.447 0.195 RESID 31 (L): 0.314 0.037 ----- -0.350 -1.068 0.276 RESID 32 (T): 1.257 ----- ----- -0.386 2.152 0.074 RESID 33 (P): ----- -0.062 ----- 0.214 0.532 ----- RESID 34 (G): -2.481 ----- ----- 0.591 ----- 0.525 RESID 35 (D): -0.429 -0.013 ----- -1.985 -1.874 -0.036 RESID 36 (G): 1.265 ----- ----- 0.471 ----- 0.240 RESID 37 (V): -1.899 0.033 ----- -0.690 3.230 0.905 RESID 38 (T): 8.729 -0.084 ----- 1.169 -1.429 2.640 RESID 39 (K): -0.478 ----- ----- -0.271 0.202 0.554 RESID 40 (P): ----- ----- ----- -0.629 1.313 ----- RESID 41 (Q): -3.070 -0.006 ----- -0.766 0.616 0.623 RESID 42 (A): 2.510 -0.257 ----- 0.789 -1.200 0.401 RESID 43 (G): 1.297 ----- ----- 0.042 ----- 0.352 RESID 44 (K): 0.220 0.147 ----- -0.129 -1.075 0.485 RESID 45 (K): -4.788 0.226 ----- 0.079 1.105 -0.266 RESID 46 (V): -5.457 0.117 ----- -0.532 0.446 -0.155 RESID 47 (T): -6.080 0.374 ----- -0.885 1.263 -0.342 RESID 48 (V): -2.835 0.695 ----- -0.423 -0.048 0.547 RESID 49 (H): 0.906 1.027 ----- 0.058 1.792 0.201 RESID 50 (Y): -5.846 1.180 ----- 0.157 2.327 1.372 RESID 51 (D): -0.250 0.232 ----- 1.363 -0.178 0.185 RESID 52 (G): 3.008 ----- ----- 0.985 ----- 0.748 RESID 53 (R): 1.780 0.468 ----- -0.040 0.140 0.880 RESID 54 (F): -3.488 -0.730 ----- 1.003 -1.462 -0.302 RESID 55 (P): ----- 0.027 ----- 0.781 0.239 ----- RESID 56 (D): -2.913 -0.035 ----- -0.928 -0.812 -0.623 RESID 57 (G): 0.552 ----- ----- 0.138 ----- 0.488 RESID 58 (K): 0.978 -0.157 ----- 0.454 -0.333 0.034 RESID 59 (Q): 4.715 -0.250 ----- 1.619 0.018 0.570 RESID 60 (F): 4.469 -0.021 ----- -1.210 0.425 -0.223 RESID 61 (D): -0.807 ----- ----- 0.708 0.922 -0.404 RESID 62 (S): -1.830 ----- ----- -0.706 1.305 -0.340 RESID 63 (S): 3.011 -0.258 ----- 0.921 -2.067 -0.416 RESID 64 (R): 4.365 -0.704 ----- 0.236 -1.060 0.185 RESID 65 (S): 0.883 -0.191 ----- 0.426 -0.162 0.133 RESID 66 (R): -0.666 0.073 ----- 1.537 1.277 -0.147 RESID 67 (G): -1.507 ----- ----- -0.068 ----- 0.068 RESID 68 (K): -3.576 0.345 ----- -0.718 1.096 -0.296 RESID 69 (P): ----- -1.003 ----- 0.671 -0.478 ----- RESID 70 (F): 1.933 0.127 ----- -0.049 -0.136 0.060 RESID 71 (Q): 0.308 0.389 ----- -0.970 1.714 -0.001 RESID 72 (F): -2.805 -0.178 ----- -0.760 -0.459 -0.746 RESID 73 (T): 0.785 -0.405 ----- 0.217 -0.997 0.679 RESID 74 (L): 3.821 0.203 ----- 0.814 -0.916 -0.018 RESID 75 (G): 3.850 ----- ----- 0.912 ----- 0.665 RESID 76 (A): -0.933 -0.261 ----- 0.348 -1.253 -0.009 RESID 77 (G): 3.731 ----- ----- 1.032 ----- 0.068 RESID 78 (E): 1.408 -0.126 ----- -0.587 1.056 0.610 RESID 79 (V): -5.143 -0.199 ----- -2.522 1.030 -0.697 RESID 80 (I): -2.670 -0.322 ----- 0.739 -0.464 -0.318 RESID 81 (K): -1.145 0.147 ----- 1.270 1.587 0.080 RESID 82 (G): -6.169 ----- ----- 0.256 ----- 1.792 RESID 83 (W): -2.635 -0.280 ----- 2.245 0.683 0.077 RESID 84 (D): 0.956 -0.477 ----- 0.234 0.019 -1.286 RESID 85 (Q): -4.136 -0.020 ----- -0.217 0.108 0.412 RESID 86 (G): -1.030 ----- ----- 0.947 ----- 0.144 RESID 87 (V): 8.555 -0.396 ----- 2.126 -1.202 1.076 RESID 88 (A): -7.795 -0.186 ----- -0.195 -0.114 -1.218 RESID 89 (T): -6.597 0.099 ----- 0.202 2.249 -0.674 RESID 90 (M): 5.323 ----- ----- 2.030 0.606 0.193 RESID 91 (T): -4.276 0.373 ----- -0.022 -0.320 -1.150 RESID 92 (L): -0.413 -0.329 ----- 1.942 0.556 0.008 RESID 93 (G): 3.212 ----- ----- -0.422 ----- -0.525 RESID 94 (E): 2.411 -0.610 ----- 1.014 0.593 0.941 RESID 95 (K): -1.608 0.271 ----- -0.404 -1.148 0.309 RESID 96 (A): 0.954 -0.377 ----- -0.169 0.504 0.220 RESID 97 (L): 0.351 0.439 ----- -1.238 2.525 0.365 RESID 98 (F): -4.143 0.173 ----- 0.923 -0.328 0.586 RESID 99 (T): -3.651 ----- ----- 0.245 0.077 0.414 RESID 100 (I): -2.023 ----- ----- 1.958 2.019 0.761 RESID 101 (P): ----- ----- ----- -0.597 0.826 ----- RESID 102 (Y): -3.951 0.468 ----- 0.068 -0.188 0.149 RESID 103 (Q): 6.753 0.173 ----- 2.133 -0.217 1.497 RESID 104 (L): -2.535 0.070 ----- -0.881 1.569 0.291 RESID 105 (A): 4.687 0.063 ----- -0.598 -1.237 0.325 RESID 106 (Y): 4.703 0.221 ----- 0.477 -0.600 1.107 RESID 107 (G): -2.337 ----- ----- 0.904 ----- 0.392 RESID 108 (E): ----- -0.876 ----- -0.359 -0.165 ----- RESID 109 (R): -2.054 -0.085 ----- 2.634 -0.704 1.244 RESID 110 (G): 24.072 ----- ----- -0.327 ----- -0.731 RESID 111 (Y): 0.878 ----- ----- -4.437 0.419 0.400 RESID 113 (P): ----- ----- ----- -0.658 2.566 ----- RESID 114 (V): 5.784 -0.075 ----- 2.064 0.839 0.039 RESID 115 (I): -2.822 ----- ----- -0.614 0.097 -0.163 RESID 117 (P): ----- -0.671 ----- 0.051 0.874 ----- RESID 118 (K): -2.538 -0.815 ----- 1.118 0.097 -1.030 RESID 119 (A): -0.191 -0.035 ----- 1.381 -0.085 -0.058 RESID 120 (T): 1.097 ----- ----- -0.435 0.495 -0.321 RESID 121 (L): -3.773 ----- ----- 0.360 0.125 -0.352 RESID 122 (V): -1.158 0.980 ----- -1.299 0.718 0.312 RESID 123 (F): -4.134 -0.007 ----- -0.772 1.469 0.126 RESID 124 (E): 0.224 1.089 ----- -0.904 1.691 0.365 RESID 125 (V): 7.074 ----- ----- 1.620 0.788 0.504 RESID 126 (E): 4.155 0.444 ----- -1.363 -0.417 0.552 RESID 127 (L): 0.463 ----- ----- 1.032 -1.228 -0.321 RESID 128 (L): -0.208 -0.203 ----- 0.677 1.290 -0.219 RESID 129 (A): 0.491 -0.198 ----- 1.418 -1.474 -0.073 DATA CS_STAT_INFO N RMS: 4.109 ppm Count: 110 Average Difference: 0.163 +/- 4.124 ppm DATA CS_STAT_INFO HA RMS: 0.432 ppm Count: 113 Average Difference: -0.045 +/- 0.432 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.109 ppm Count: 120 Average Difference: -0.199 +/- 1.096 ppm DATA CS_STAT_INFO CB RMS: 1.417 ppm Count: 104 Average Difference: -0.351 +/- 1.380 ppm DATA CS_STAT_INFO HN RMS: 0.745 ppm Count: 110 Average Difference: -0.117 +/- 0.739 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 8 (H): CA 54.700 54.700 56.379 -1.679 RESID 8 (H): CB 31.200 31.200 30.828 0.372 RESID 9 (M): N 120.000 120.000 125.323 -5.323 RESID 9 (M): HA 4.280 4.280 4.559 -0.279 RESID 9 (M): CA 55.500 55.500 55.433 0.067 RESID 9 (M): CB 32.500 32.500 33.598 -1.098 RESID 9 (M): H 8.110 8.110 8.423 -0.313 RESID 10 (G): N 109.800 109.800 112.343 -2.543 RESID 10 (G): CA 45.300 45.300 44.349 0.951 RESID 10 (G): H 8.440 8.440 8.467 -0.027 RESID 11 (T): N 113.600 113.600 111.893 1.707 RESID 11 (T): HA 4.330 4.330 5.130 -0.800 RESID 11 (T): CA 62.000 62.000 61.117 0.883 RESID 11 (T): CB 69.900 69.900 71.489 -1.589 RESID 11 (T): H 8.070 8.070 8.503 -0.433 RESID 12 (L): N 124.200 124.200 121.801 2.399 RESID 12 (L): HA 4.320 4.320 4.657 -0.337 RESID 12 (L): CA 55.500 55.500 53.761 1.739 RESID 12 (L): CB 42.100 42.100 45.068 -2.968 RESID 12 (L): H 8.380 8.380 8.320 0.060 RESID 13 (E): N 121.600 121.600 122.561 -0.961 RESID 13 (E): HA 4.200 4.200 4.427 -0.227 RESID 13 (E): CA 56.900 56.900 55.804 1.096 RESID 13 (E): CB 30.000 30.000 27.835 2.165 RESID 13 (E): H 8.430 8.430 8.664 -0.234 RESID 14 (A): N 124.400 124.400 126.506 -2.106 RESID 14 (A): HA 4.270 4.270 4.459 -0.189 RESID 14 (A): CA 52.700 52.700 52.218 0.482 RESID 14 (A): CB 19.100 19.100 19.606 -0.506 RESID 14 (A): H 8.290 8.290 8.062 0.228 RESID 15 (Q): N 119.100 119.100 122.920 -3.820 RESID 15 (Q): HA 4.390 4.390 4.411 -0.021 RESID 15 (Q): CA 56.000 56.000 56.176 -0.176 RESID 15 (Q): CB 29.400 29.400 30.276 -0.876 RESID 15 (Q): H 8.370 8.370 8.468 -0.098 RESID 16 (T): N 114.900 114.900 118.493 -3.593 RESID 16 (T): CA 62.100 62.100 62.259 -0.159 RESID 16 (T): CB 69.800 69.800 70.797 -0.997 RESID 16 (T): H 8.200 8.200 8.369 -0.169 RESID 17 (Q): N 122.200 122.200 127.868 -5.668 RESID 17 (Q): HA 4.430 4.430 4.410 0.020 RESID 17 (Q): CA 55.600 55.600 55.242 0.358 RESID 17 (Q): CB 29.700 29.700 28.133 1.567 RESID 17 (Q): H 8.420 8.420 8.628 -0.208 RESID 18 (G): N 110.100 110.100 112.660 -2.560 RESID 18 (G): CA 44.600 44.600 43.603 0.997 RESID 18 (G): H 8.360 8.360 7.714 0.646 RESID 19 (P): HA 4.440 4.440 4.144 0.296 RESID 19 (P): CA 63.600 63.600 63.943 -0.343 RESID 19 (P): CB 32.000 32.000 30.962 1.038 RESID 20 (G): N 109.400 109.400 111.972 -2.572 RESID 20 (G): CA 45.300 45.300 46.011 -0.711 RESID 20 (G): H 8.630 8.630 8.376 0.254 RESID 21 (S): N 115.400 115.400 118.971 -3.571 RESID 21 (S): CA 63.800 63.800 57.395 6.405 RESID 21 (S): CB 69.800 69.800 62.752 7.048 RESID 21 (S): H 4.180 4.180 7.993 -3.813 RESID 22 (M): N 121.900 121.900 124.371 -2.471 RESID 22 (M): CA 55.500 55.500 56.204 -0.704 RESID 22 (M): CB 32.800 32.800 32.244 0.556 RESID 22 (M): H 8.440 8.440 8.582 -0.142 RESID 23 (S): N 116.600 116.600 120.126 -3.526 RESID 23 (S): HA 4.400 4.400 4.783 -0.383 RESID 23 (S): CA 58.300 58.300 58.107 0.193 RESID 23 (S): CB 63.700 63.700 65.208 -1.508 RESID 23 (S): H 8.290 8.290 8.302 -0.012 RESID 24 (A): N 125.700 125.700 124.959 0.741 RESID 24 (A): HA 4.290 4.290 4.219 0.071 RESID 24 (A): CA 52.100 52.100 52.010 0.090 RESID 24 (A): CB 19.300 19.300 17.608 1.692 RESID 24 (A): H 8.200 8.200 8.466 -0.266 RESID 25 (Q): N 118.300 118.300 121.230 -2.930 RESID 25 (Q): HA 4.510 4.510 4.458 0.052 RESID 25 (Q): CA 54.200 54.200 54.758 -0.558 RESID 25 (Q): CB 31.300 31.300 30.158 1.142 RESID 25 (Q): H 8.280 8.280 7.977 0.303 RESID 26 (L): N 122.100 122.100 126.688 -4.588 RESID 26 (L): HA 4.460 4.460 4.533 -0.073 RESID 26 (L): CA 55.300 55.300 54.205 1.095 RESID 26 (L): CB 43.500 43.500 44.289 -0.789 RESID 26 (L): H 8.480 8.480 8.439 0.041 RESID 27 (E): N 125.300 125.300 126.419 -1.119 RESID 27 (E): CA 55.300 55.300 54.901 0.399 RESID 27 (E): CB 32.400 32.400 33.154 -0.753 RESID 27 (E): H 8.240 8.240 8.031 0.209 RESID 28 (K): N 125.000 125.000 121.248 3.752 RESID 28 (K): HA 4.610 4.610 4.820 -0.210 RESID 28 (K): CA 54.500 54.500 55.213 -0.713 RESID 28 (K): CB 35.700 35.700 33.882 1.818 RESID 28 (K): H 8.810 8.810 8.454 0.356 RESID 29 (K): N 128.100 128.100 126.591 1.509 RESID 29 (K): HA 5.030 5.030 4.590 0.440 RESID 29 (K): CA 55.000 55.000 55.182 -0.182 RESID 29 (K): CB 36.200 36.200 33.809 2.392 RESID 29 (K): H 8.850 8.850 8.874 -0.024 RESID 30 (V): N 127.200 127.200 126.651 0.549 RESID 30 (V): HA 3.660 3.660 3.992 -0.332 RESID 30 (V): CA 64.800 64.800 62.977 1.823 RESID 30 (V): CB 31.600 31.600 32.218 -0.618 RESID 30 (V): H 9.170 9.170 8.814 0.356 RESID 31 (L): N 129.800 129.800 129.407 0.393 RESID 31 (L): HA 4.440 4.440 4.571 -0.131 RESID 31 (L): CA 56.000 56.000 55.895 0.105 RESID 31 (L): CB 41.800 41.800 42.653 -0.853 RESID 31 (L): H 9.020 9.020 8.832 0.188 RESID 32 (T): N 115.700 115.700 115.713 -0.013 RESID 32 (T): CA 59.300 59.300 60.237 -0.937 RESID 32 (T): CB 72.500 72.500 70.740 1.760 RESID 32 (T): H 8.220 8.220 8.209 0.011 RESID 33 (P): HA 4.290 4.290 4.663 -0.373 RESID 33 (P): CA 63.000 63.000 62.255 0.745 RESID 33 (P): CB 32.400 32.400 32.163 0.237 RESID 34 (G): N 109.400 109.400 111.316 -1.916 RESID 34 (G): CA 44.200 44.200 43.850 0.350 RESID 34 (G): H 9.010 9.010 8.630 0.380 RESID 35 (D): N 119.400 119.400 119.340 0.060 RESID 35 (D): HA 4.330 4.330 4.419 -0.089 RESID 35 (D): CA 54.700 54.700 57.154 -2.454 RESID 35 (D): CB 39.400 39.400 41.264 -1.864 RESID 35 (D): H 8.370 8.370 8.269 0.101 RESID 36 (G): N 107.900 107.900 108.471 -0.571 RESID 36 (G): CA 46.000 46.000 47.015 -1.015 RESID 36 (G): H 8.750 8.750 8.085 0.665 RESID 37 (V): N 116.200 116.200 117.022 -0.822 RESID 37 (V): HA 4.500 4.500 4.191 0.309 RESID 37 (V): CA 62.500 62.500 64.037 -1.537 RESID 37 (V): CB 35.900 35.900 32.403 3.497 RESID 37 (V): H 8.590 8.590 7.574 1.016 RESID 38 (T): N 126.400 126.400 114.391 12.009 RESID 38 (T): HA 4.210 4.210 4.301 -0.091 RESID 38 (T): CA 63.300 63.300 61.780 1.520 RESID 38 (T): CB 65.800 65.800 68.343 -2.543 RESID 38 (T): H 10.650 10.650 7.833 2.817 RESID 39 (K): N 127.000 127.000 126.065 0.935 RESID 39 (K): CA 53.400 53.400 53.413 -0.013 RESID 39 (K): CB 33.200 33.200 32.241 0.959 RESID 39 (K): H 8.390 8.390 8.292 0.098 RESID 40 (P): CA 62.200 62.200 62.543 -0.343 RESID 40 (P): CB 33.300 33.300 31.698 1.602 RESID 41 (Q): N 120.900 120.900 123.957 -3.057 RESID 41 (Q): HA 4.460 4.460 4.389 0.071 RESID 41 (Q): CA 53.700 53.700 54.906 -1.206 RESID 41 (Q): CB 31.500 31.500 30.443 1.057 RESID 41 (Q): H 8.750 8.750 8.309 0.441 RESID 42 (A): N 125.700 125.700 124.391 1.309 RESID 42 (A): HA 3.780 3.780 4.173 -0.393 RESID 42 (A): CA 53.400 53.400 52.308 1.092 RESID 42 (A): CB 17.800 17.800 19.148 -1.348 RESID 42 (A): H 8.550 8.550 8.211 0.339 RESID 43 (G): N 109.700 109.700 107.577 2.123 RESID 43 (G): CA 45.200 45.200 45.397 -0.197 RESID 43 (G): H 8.970 8.970 8.671 0.299 RESID 44 (K): N 120.300 120.300 118.255 2.045 RESID 44 (K): HA 4.670 4.670 4.557 0.113 RESID 44 (K): CA 53.800 53.800 53.677 0.123 RESID 44 (K): CB 34.100 34.100 35.641 -1.541 RESID 44 (K): H 7.920 7.920 7.535 0.385 RESID 45 (K): N 120.800 120.800 123.142 -2.342 RESID 45 (K): HA 4.520 4.520 4.291 0.229 RESID 45 (K): CA 56.300 56.300 56.240 0.060 RESID 45 (K): CB 32.900 32.900 32.391 0.509 RESID 45 (K): H 8.340 8.340 8.421 -0.081 RESID 46 (V): N 117.600 117.600 123.474 -5.874 RESID 46 (V): HA 4.560 4.560 4.444 0.116 RESID 46 (V): CA 58.900 58.900 59.160 -0.260 RESID 46 (V): CB 33.900 33.900 34.837 -0.937 RESID 46 (V): H 8.560 8.560 8.752 -0.192 RESID 47 (T): N 115.600 115.600 121.568 -5.968 RESID 47 (T): HA 5.100 5.100 5.020 0.080 RESID 47 (T): CA 61.600 61.600 62.082 -0.482 RESID 47 (T): CB 69.800 69.800 68.843 0.957 RESID 47 (T): H 8.130 8.130 8.604 -0.474 RESID 48 (V): N 118.100 118.100 121.974 -3.874 RESID 48 (V): HA 5.790 5.790 5.240 0.550 RESID 48 (V): CA 58.000 58.000 59.065 -1.065 RESID 48 (V): CB 35.500 35.500 35.289 0.211 RESID 48 (V): H 9.740 9.740 9.145 0.595 RESID 49 (H): N 119.000 119.000 116.983 2.017 RESID 49 (H): HA 5.810 5.810 4.808 1.002 RESID 49 (H): CA 54.600 54.600 54.278 0.322 RESID 49 (H): CB 35.600 35.600 34.509 1.091 RESID 49 (H): H 8.630 8.630 8.447 0.183 RESID 50 (Y): N 116.800 116.800 119.578 -2.778 RESID 50 (Y): HA 6.230 6.230 5.356 0.874 RESID 50 (Y): CA 56.000 56.000 56.358 -0.358 RESID 50 (Y): CB 43.500 43.500 41.023 2.477 RESID 50 (Y): H 9.870 9.870 8.650 1.220 RESID 51 (D): N 120.400 120.400 120.243 0.157 RESID 51 (D): HA 4.950 4.950 4.875 0.075 RESID 51 (D): CA 54.400 54.400 52.193 2.207 RESID 51 (D): CB 44.900 44.900 45.038 -0.137 RESID 51 (D): H 8.840 8.840 8.608 0.232 RESID 52 (G): N 112.500 112.500 109.467 3.033 RESID 52 (G): CA 45.300 45.300 44.004 1.296 RESID 52 (G): H 9.130 9.130 8.438 0.692 RESID 53 (R): N 125.200 125.200 122.336 2.864 RESID 53 (R): HA 5.030 5.030 4.634 0.396 RESID 53 (R): CA 53.900 53.900 55.076 -1.176 RESID 53 (R): CB 34.800 34.800 34.455 0.345 RESID 53 (R): H 9.370 9.370 8.445 0.925 RESID 54 (F): N 119.400 119.400 121.825 -2.425 RESID 54 (F): HA 4.240 4.240 4.926 -0.686 RESID 54 (F): CA 57.300 57.300 56.452 0.848 RESID 54 (F): CB 37.700 37.700 38.826 -1.126 RESID 54 (F): H 8.770 8.770 9.155 -0.385 RESID 55 (P): HA 4.280 4.280 4.234 0.046 RESID 55 (P): CA 65.700 65.700 65.053 0.647 RESID 55 (P): CB 31.800 31.800 31.305 0.495 RESID 56 (D): N 113.600 113.600 116.190 -2.590 RESID 56 (D): HA 4.470 4.470 4.554 -0.084 RESID 56 (D): CA 53.900 53.900 53.620 0.280 RESID 56 (D): CB 39.800 39.800 40.012 -0.212 RESID 56 (D): H 7.780 7.780 7.989 -0.209 RESID 57 (G): N 108.700 108.700 109.618 -0.918 RESID 57 (G): CA 44.900 44.900 45.150 -0.249 RESID 57 (G): H 8.440 8.440 8.228 0.212 RESID 58 (K): N 122.800 122.800 121.067 1.733 RESID 58 (K): HA 4.250 4.250 4.691 -0.441 RESID 58 (K): CA 57.500 57.500 55.043 2.457 RESID 58 (K): CB 32.600 32.600 34.600 -2.000 RESID 58 (K): H 8.230 8.230 7.811 0.419 RESID 59 (Q): N 125.800 125.800 122.069 3.731 RESID 59 (Q): HA 4.450 4.450 4.747 -0.297 RESID 59 (Q): CA 56.300 56.300 55.318 0.982 RESID 59 (Q): CB 30.900 30.900 31.161 -0.261 RESID 59 (Q): H 8.810 8.810 8.362 0.448 RESID 60 (F): N 121.200 121.200 118.034 3.166 RESID 60 (F): HA 5.100 5.100 4.595 0.505 RESID 60 (F): CA 56.500 56.500 59.244 -2.744 RESID 60 (F): CB 40.900 40.900 39.461 1.439 RESID 60 (F): H 8.340 8.340 8.854 -0.514 RESID 61 (D): N 119.100 119.100 116.485 2.615 RESID 61 (D): CA 54.700 54.700 53.719 0.981 RESID 61 (D): CB 44.200 44.200 42.852 1.348 RESID 61 (D): H 7.030 7.030 6.629 0.401 RESID 62 (S): N 117.400 117.400 117.506 -0.106 RESID 62 (S): CA 57.000 57.000 57.526 -0.526 RESID 62 (S): CB 64.800 64.800 63.495 1.305 RESID 62 (S): H 8.100 8.100 8.401 -0.301 RESID 63 (S): N 123.600 123.600 124.627 -1.027 RESID 63 (S): HA 4.200 4.200 4.501 -0.301 RESID 63 (S): CA 61.300 61.300 60.656 0.644 RESID 63 (S): CB 61.300 61.300 63.652 -2.352 RESID 63 (S): H 8.070 8.070 9.146 -1.076 RESID 64 (R): N 124.000 124.000 121.020 2.980 RESID 64 (R): HA 3.620 3.620 3.873 -0.253 RESID 64 (R): CA 59.300 59.300 58.072 1.228 RESID 64 (R): CB 28.800 28.800 28.731 0.069 RESID 64 (R): H 8.810 8.810 8.391 0.419 RESID 65 (S): N 114.600 114.600 114.949 -0.349 RESID 65 (S): HA 4.190 4.190 4.372 -0.182 RESID 65 (S): CA 60.700 60.700 59.975 0.725 RESID 65 (S): CB 62.700 62.700 62.665 0.035 RESID 65 (S): H 7.800 7.800 7.855 -0.055 RESID 66 (R): N 118.000 118.000 120.657 -2.657 RESID 66 (R): HA 4.420 4.420 4.307 0.113 RESID 66 (R): CA 57.100 57.100 55.171 1.929 RESID 66 (R): CB 31.500 31.500 29.311 2.189 RESID 66 (R): H 7.110 7.110 7.328 -0.218 RESID 67 (G): N 106.700 106.700 107.123 -0.423 RESID 67 (G): CA 45.800 45.800 45.534 0.266 RESID 67 (G): H 7.800 7.800 7.546 0.254 RESID 68 (K): N 117.600 117.600 121.701 -4.101 RESID 68 (K): HA 5.010 5.010 4.794 0.216 RESID 68 (K): CA 53.100 53.100 53.170 -0.070 RESID 68 (K): CB 34.900 34.900 33.145 1.755 RESID 68 (K): H 7.440 7.440 8.089 -0.649 RESID 69 (P): HA 4.060 4.060 4.448 -0.388 RESID 69 (P): CA 62.700 62.700 62.239 0.461 RESID 69 (P): CB 32.300 32.300 32.527 -0.227 RESID 70 (F): N 123.200 123.200 124.142 -0.942 RESID 70 (F): HA 5.040 5.040 4.896 0.144 RESID 70 (F): CA 57.100 57.100 56.464 0.636 RESID 70 (F): CB 42.900 42.900 42.915 -0.015 RESID 70 (F): H 9.180 9.180 8.871 0.309 RESID 71 (Q): N 126.000 126.000 123.790 2.210 RESID 71 (Q): HA 5.750 5.750 5.436 0.314 RESID 71 (Q): CA 53.300 53.300 54.005 -0.705 RESID 71 (Q): CB 32.900 32.900 32.497 0.403 RESID 71 (Q): H 8.020 8.020 7.693 0.327 RESID 72 (F): N 116.800 116.800 118.823 -2.023 RESID 72 (F): HA 4.700 4.700 4.898 -0.198 RESID 72 (F): CA 55.500 55.500 56.479 -0.979 RESID 72 (F): CB 40.900 40.900 41.223 -0.323 RESID 72 (F): H 8.110 8.110 8.908 -0.798 RESID 73 (T): N 118.800 118.800 118.091 0.709 RESID 73 (T): HA 3.960 3.960 4.425 -0.465 RESID 73 (T): CA 62.600 62.600 63.090 -0.490 RESID 73 (T): CB 67.500 67.500 68.345 -0.845 RESID 73 (T): H 9.080 9.080 8.531 0.549 RESID 74 (L): N 132.500 132.500 128.634 3.866 RESID 74 (L): HA 4.140 4.140 3.772 0.368 RESID 74 (L): CA 56.800 56.800 55.621 1.179 RESID 74 (L): CB 41.800 41.800 42.633 -0.833 RESID 74 (L): H 8.220 8.220 8.215 0.005 RESID 75 (G): N 118.100 118.100 112.587 5.513 RESID 75 (G): CA 46.200 46.200 45.238 0.962 RESID 75 (G): H 9.850 9.850 9.148 0.702 RESID 76 (A): N 120.600 120.600 121.765 -1.165 RESID 76 (A): HA 4.500 4.500 4.731 -0.231 RESID 76 (A): CA 51.900 51.900 50.971 0.929 RESID 76 (A): CB 20.200 20.200 20.716 -0.516 RESID 76 (A): H 7.550 7.550 7.774 -0.224 RESID 77 (G): N 110.500 110.500 108.449 2.051 RESID 77 (G): CA 46.400 46.400 45.608 0.792 RESID 77 (G): H 8.790 8.790 8.726 0.064 RESID 78 (E): N 119.400 119.400 120.860 -1.460 RESID 78 (E): HA 4.150 4.150 4.328 -0.178 RESID 78 (E): CA 57.200 57.200 57.473 -0.273 RESID 78 (E): CB 30.900 30.900 30.230 0.670 RESID 78 (E): H 9.240 9.240 8.273 0.967 RESID 79 (V): N 108.600 108.600 114.890 -6.290 RESID 79 (V): HA 4.220 4.220 4.490 -0.270 RESID 79 (V): CA 57.300 57.300 60.012 -2.712 RESID 79 (V): CB 35.400 35.400 33.870 1.530 RESID 79 (V): H 6.760 6.760 7.484 -0.724 RESID 80 (I): N 111.800 111.800 115.321 -3.521 RESID 80 (I): HA 3.800 3.800 4.010 -0.210 RESID 80 (I): CA 61.800 61.800 61.275 0.525 RESID 80 (I): CB 38.000 38.000 38.262 -0.262 RESID 80 (I): H 7.300 7.300 7.823 -0.523 RESID 81 (K): N 124.700 124.700 125.967 -1.267 RESID 81 (K): HA 4.160 4.160 4.007 0.153 RESID 81 (K): CA 59.700 59.700 58.815 0.886 RESID 81 (K): CB 32.800 32.800 31.862 0.938 RESID 81 (K): H 8.880 8.880 8.692 0.188 RESID 82 (G): N 101.700 101.700 107.172 -5.472 RESID 82 (G): CA 47.300 47.300 47.220 0.080 RESID 82 (G): H 9.580 9.580 8.174 1.406 RESID 83 (W): N 119.300 119.300 122.122 -2.822 RESID 83 (W): HA 4.010 4.010 4.334 -0.324 RESID 83 (W): CA 59.300 59.300 56.944 2.356 RESID 83 (W): CB 29.100 29.100 28.462 0.638 RESID 83 (W): H 7.450 7.450 7.265 0.185 RESID 84 (D): N 120.900 120.900 120.456 0.444 RESID 84 (D): HA 4.000 4.000 4.455 -0.455 RESID 84 (D): CA 58.200 58.200 58.193 0.007 RESID 84 (D): CB 41.000 41.000 40.809 0.192 RESID 84 (D): H 7.120 7.120 8.334 -1.214 RESID 85 (Q): N 114.500 114.500 119.636 -5.136 RESID 85 (Q): HA 4.000 4.000 4.064 -0.064 RESID 85 (Q): CA 58.200 58.200 58.592 -0.392 RESID 85 (Q): CB 28.900 28.900 28.734 0.166 RESID 85 (Q): H 8.360 8.360 8.319 0.041 RESID 86 (G): N 106.300 106.300 107.007 -0.707 RESID 86 (G): CA 47.700 47.700 46.789 0.911 RESID 86 (G): H 7.960 7.960 7.762 0.198 RESID 87 (V): N 125.300 125.300 116.264 9.036 RESID 87 (V): HA 3.630 3.630 4.053 -0.423 RESID 87 (V): CA 66.400 66.400 64.615 1.785 RESID 87 (V): CB 30.300 30.300 31.955 -1.655 RESID 87 (V): H 9.090 9.090 7.858 1.232 RESID 88 (A): N 116.500 116.500 123.258 -6.758 RESID 88 (A): HA 3.990 3.990 4.202 -0.212 RESID 88 (A): CA 54.300 54.300 54.416 -0.116 RESID 88 (A): CB 18.600 18.600 18.628 -0.028 RESID 88 (A): H 6.750 6.750 7.996 -1.246 RESID 89 (T): N 105.500 105.500 112.157 -6.657 RESID 89 (T): HA 4.520 4.520 4.315 0.205 RESID 89 (T): CA 62.300 62.300 62.770 -0.470 RESID 89 (T): CB 71.100 71.100 68.994 2.106 RESID 89 (T): H 7.400 7.400 8.082 -0.682 RESID 90 (M): N 122.400 122.400 116.581 5.819 RESID 90 (M): CA 56.200 56.200 54.261 1.939 RESID 90 (M): CB 36.800 36.800 35.850 0.950 RESID 90 (M): H 7.550 7.550 7.342 0.208 RESID 91 (T): N 105.200 105.200 109.772 -4.572 RESID 91 (T): HA 5.120 5.120 4.544 0.576 RESID 91 (T): CA 59.800 59.800 59.386 0.414 RESID 91 (T): CB 71.900 71.900 71.820 0.080 RESID 91 (T): H 7.350 7.350 7.797 -0.447 RESID 92 (L): N 121.200 121.200 121.641 -0.441 RESID 92 (L): HA 3.600 3.600 3.903 -0.303 RESID 92 (L): CA 58.100 58.100 56.370 1.730 RESID 92 (L): CB 43.400 43.400 42.607 0.793 RESID 92 (L): H 8.180 8.180 8.088 0.092 RESID 93 (G): N 115.800 115.800 112.437 3.363 RESID 93 (G): CA 44.700 44.700 44.895 -0.195 RESID 93 (G): H 8.490 8.490 8.799 -0.309 RESID 94 (E): N 123.700 123.700 121.533 2.167 RESID 94 (E): HA 4.290 4.290 4.942 -0.652 RESID 94 (E): CA 56.100 56.100 55.064 1.036 RESID 94 (E): CB 33.500 33.500 32.805 0.695 RESID 94 (E): H 8.650 8.650 7.723 0.927 RESID 95 (K): N 124.200 124.200 126.268 -2.068 RESID 95 (K): HA 5.560 5.560 5.218 0.342 RESID 95 (K): CA 54.600 54.600 55.138 -0.538 RESID 95 (K): CB 35.300 35.300 35.831 -0.531 RESID 95 (K): H 8.950 8.950 8.862 0.088 RESID 96 (A): N 129.100 129.100 129.076 0.024 RESID 96 (A): HA 4.990 4.990 5.280 -0.290 RESID 96 (A): CA 50.500 50.500 50.014 0.486 RESID 96 (A): CB 23.900 23.900 23.194 0.706 RESID 96 (A): H 9.530 9.530 9.256 0.274 RESID 97 (L): N 122.200 122.200 122.495 -0.295 RESID 97 (L): HA 5.180 5.180 4.725 0.455 RESID 97 (L): CA 53.000 53.000 54.128 -1.128 RESID 97 (L): CB 45.800 45.800 43.084 2.716 RESID 97 (L): H 9.100 9.100 8.847 0.253 RESID 98 (F): N 125.800 125.800 129.874 -4.074 RESID 98 (F): HA 5.700 5.700 5.273 0.427 RESID 98 (F): CA 56.500 56.500 56.222 0.278 RESID 98 (F): CB 42.300 42.300 42.381 -0.081 RESID 98 (F): H 9.940 9.940 9.359 0.581 RESID 99 (T): N 121.600 121.600 125.480 -3.880 RESID 99 (T): CA 63.500 63.500 62.678 0.822 RESID 99 (T): CB 68.600 68.600 68.528 0.073 RESID 99 (T): H 9.100 9.100 8.468 0.632 RESID 100 (I): N 127.400 127.400 129.200 -1.800 RESID 100 (I): CA 58.700 58.700 57.059 1.641 RESID 100 (I): CB 39.400 39.400 38.227 1.173 RESID 100 (I): H 9.880 9.880 9.037 0.843 RESID 101 (P): CA 62.200 62.200 62.331 -0.131 RESID 101 (P): CB 32.500 32.500 31.937 0.563 RESID 102 (Y): N 118.100 118.100 119.889 -1.789 RESID 102 (Y): HA 4.470 4.470 4.099 0.371 RESID 102 (Y): CA 61.100 61.100 60.796 0.304 RESID 102 (Y): CB 37.000 37.000 36.972 0.028 RESID 102 (Y): H 8.450 8.450 8.303 0.147 RESID 103 (Q): N 123.800 123.800 116.778 7.022 RESID 103 (Q): HA 4.050 4.050 4.147 -0.097 RESID 103 (Q): CA 59.500 59.500 57.473 2.027 RESID 103 (Q): CB 27.300 27.300 27.905 -0.606 RESID 103 (Q): H 9.080 9.080 7.375 1.705 RESID 104 (L): N 116.800 116.800 117.584 -0.784 RESID 104 (L): HA 4.520 4.520 4.384 0.136 RESID 104 (L): CA 53.100 53.100 54.491 -1.391 RESID 104 (L): CB 43.400 43.400 41.756 1.644 RESID 104 (L): H 7.790 7.790 7.638 0.152 RESID 105 (A): N 125.400 125.400 119.432 5.968 RESID 105 (A): HA 4.470 4.470 4.443 0.027 RESID 105 (A): CA 51.000 51.000 51.624 -0.624 RESID 105 (A): CB 18.900 18.900 19.973 -1.073 RESID 105 (A): H 7.780 7.780 7.265 0.515 RESID 106 (Y): N 122.000 122.000 117.694 4.306 RESID 106 (Y): HA 4.610 4.610 4.349 0.261 RESID 106 (Y): CA 59.300 59.300 58.928 0.372 RESID 106 (Y): CB 37.400 37.400 37.853 -0.453 RESID 106 (Y): H 9.430 9.430 8.517 0.913 RESID 107 (G): N 105.500 105.500 108.681 -3.181 RESID 107 (G): CA 46.500 46.500 46.080 0.420 RESID 107 (G): H 8.490 8.490 7.880 0.610 RESID 108 (E): HA 3.510 3.510 4.136 -0.626 RESID 108 (E): CA 59.500 59.500 59.551 -0.051 RESID 108 (E): CB 29.600 29.600 29.737 -0.137 RESID 109 (R): N 115.900 115.900 116.866 -0.966 RESID 109 (R): HA 4.180 4.180 4.134 0.046 RESID 109 (R): CA 57.400 57.400 55.929 1.471 RESID 109 (R): CB 30.700 30.700 30.805 -0.105 RESID 109 (R): H 8.840 8.840 7.943 0.897 RESID 110 (G): N 130.700 130.700 107.633 23.067 RESID 110 (G): CA 44.800 44.800 46.840 -2.039 RESID 110 (G): H 7.140 7.140 8.037 -0.897 RESID 111 (Y): N 119.700 119.700 116.782 2.918 RESID 111 (Y): CA 54.500 54.500 59.633 -5.133 RESID 111 (Y): CB 38.600 38.600 36.189 2.411 RESID 111 (Y): H 8.570 8.570 8.219 0.351 RESID 113 (P): CA 63.800 63.800 64.765 -0.965 RESID 113 (P): CB 34.300 34.300 31.635 2.665 RESID 114 (V): N 122.900 122.900 110.298 12.602 RESID 114 (V): HA 3.850 3.850 4.176 -0.326 RESID 114 (V): CA 65.600 65.600 63.321 2.279 RESID 114 (V): CB 33.000 33.000 32.428 0.571 RESID 114 (V): H 7.870 7.870 7.867 0.003 RESID 115 (I): N 118.100 118.100 122.496 -4.396 RESID 115 (I): CA 56.300 56.300 57.356 -1.056 RESID 115 (I): CB 37.700 37.700 38.913 -1.213 RESID 115 (I): H 7.550 7.550 7.897 -0.347 RESID 117 (P): HA 3.620 3.620 4.277 -0.657 RESID 117 (P): CA 63.400 63.400 63.433 -0.033 RESID 117 (P): CB 32.800 32.800 31.641 1.159 RESID 118 (K): N 115.100 115.100 115.038 0.062 RESID 118 (K): HA 2.580 2.580 3.141 -0.561 RESID 118 (K): CA 57.900 57.900 57.045 0.855 RESID 118 (K): CB 29.700 29.700 30.245 -0.545 RESID 118 (K): H 7.330 7.330 8.447 -1.117 RESID 119 (A): N 121.900 121.900 122.423 -0.523 RESID 119 (A): HA 4.450 4.450 4.283 0.167 RESID 119 (A): CA 52.700 52.700 52.348 0.352 RESID 119 (A): CB 20.100 20.100 19.459 0.641 RESID 119 (A): H 7.900 7.900 7.818 0.082 RESID 120 (T): N 121.800 121.800 121.044 0.756 RESID 120 (T): CA 63.100 63.100 62.842 0.258 RESID 120 (T): CB 69.800 69.800 69.207 0.593 RESID 120 (T): H 8.170 8.170 8.291 -0.121 RESID 121 (L): N 124.200 124.200 129.098 -4.898 RESID 121 (L): CA 53.100 53.100 52.561 0.539 RESID 121 (L): CB 46.300 46.300 46.213 0.087 RESID 121 (L): H 8.640 8.640 9.006 -0.366 RESID 122 (V): N 122.200 122.200 123.016 -0.816 RESID 122 (V): HA 5.290 5.290 4.381 0.909 RESID 122 (V): CA 60.700 60.700 61.995 -1.295 RESID 122 (V): CB 33.300 33.300 32.648 0.652 RESID 122 (V): H 8.860 8.860 8.411 0.449 RESID 123 (F): N 122.900 122.900 126.345 -3.445 RESID 123 (F): HA 5.400 5.400 5.512 -0.112 RESID 123 (F): CA 55.400 55.400 56.044 -0.644 RESID 123 (F): CB 44.000 44.000 42.768 1.232 RESID 123 (F): H 9.620 9.620 9.509 0.111 RESID 124 (E): N 125.500 125.500 124.966 0.534 RESID 124 (E): HA 5.900 5.900 4.845 1.055 RESID 124 (E): CA 55.600 55.600 56.582 -0.982 RESID 124 (E): CB 31.800 31.800 30.398 1.402 RESID 124 (E): H 9.180 9.180 8.703 0.477 RESID 125 (V): N 128.100 128.100 121.900 6.200 RESID 125 (V): CA 61.300 61.300 60.381 0.919 RESID 125 (V): CB 35.800 35.800 33.548 2.252 RESID 125 (V): H 9.600 9.600 8.946 0.654 RESID 126 (E): N 128.500 128.500 127.262 1.238 RESID 126 (E): HA 5.630 5.630 4.970 0.660 RESID 126 (E): CA 53.500 53.500 54.512 -1.012 RESID 126 (E): CB 34.000 34.000 33.812 0.188 RESID 126 (E): H 9.420 9.420 8.810 0.610 RESID 127 (L): N 127.900 127.900 129.208 -1.308 RESID 127 (L): CA 55.100 55.100 54.190 0.910 RESID 127 (L): CB 41.400 41.400 41.458 -0.058 RESID 127 (L): H 8.720 8.720 9.102 -0.382 RESID 128 (L): N 128.700 128.700 128.361 0.339 RESID 128 (L): HA 4.400 4.400 4.347 0.053 RESID 128 (L): CA 55.900 55.900 55.841 0.059 RESID 128 (L): CB 43.700 43.700 41.924 1.776 RESID 128 (L): H 8.690 8.690 8.758 -0.068 RESID 129 (A): N 118.600 118.600 116.015 2.585 RESID 129 (A): HA 4.460 4.460 4.428 0.032 RESID 129 (A): CA 52.800 52.800 51.733 1.067 RESID 129 (A): CB 21.100 21.100 20.436 0.664 RESID 129 (A): H 7.810 7.810 7.895 -0.085 N HA C CA CB H RESID 9 (M): -5.323 -0.279 ----- 0.067 -1.098 -0.313 RESID 10 (G): -2.543 ----- ----- 0.951 ----- -0.027 RESID 11 (T): 1.707 -0.800 ----- 0.883 -1.589 -0.433 RESID 12 (L): 2.399 -0.337 ----- 1.739 -2.968 0.060 RESID 13 (E): -0.961 -0.227 ----- 1.096 2.165 -0.234 RESID 14 (A): -2.106 -0.189 ----- 0.482 -0.506 0.228 RESID 15 (Q): -3.820 -0.021 ----- -0.176 -0.876 -0.098 RESID 16 (T): -3.593 ----- ----- -0.159 -0.997 -0.169 RESID 17 (Q): -5.668 0.020 ----- 0.358 1.567 -0.208 RESID 18 (G): -2.560 ----- ----- 0.997 ----- 0.646 RESID 19 (P): ----- 0.296 ----- -0.343 1.038 ----- RESID 20 (G): -2.572 ----- ----- -0.711 ----- 0.254 RESID 21 (S): -3.571 ----- ----- 6.405 7.048 -3.813 RESID 22 (M): -2.471 ----- ----- -0.704 0.556 -0.142 RESID 23 (S): -3.526 -0.383 ----- 0.193 -1.508 -0.012 RESID 24 (A): 0.741 0.071 ----- 0.090 1.692 -0.266 RESID 25 (Q): -2.930 0.052 ----- -0.558 1.142 0.303 RESID 26 (L): -4.588 -0.073 ----- 1.095 -0.789 0.041 RESID 27 (E): -1.119 ----- ----- 0.399 -0.753 0.209 RESID 28 (K): 3.752 -0.210 ----- -0.713 1.818 0.356 RESID 29 (K): 1.509 0.440 ----- -0.182 2.392 -0.024 RESID 30 (V): 0.549 -0.332 ----- 1.823 -0.618 0.356 RESID 31 (L): 0.393 -0.131 ----- 0.105 -0.853 0.188 RESID 32 (T): -0.013 ----- ----- -0.937 1.760 0.011 RESID 33 (P): ----- -0.373 ----- 0.745 0.237 ----- RESID 34 (G): -1.916 ----- ----- 0.350 ----- 0.380 RESID 35 (D): 0.060 -0.089 ----- -2.454 -1.864 0.101 RESID 36 (G): -0.571 ----- ----- -1.015 ----- 0.665 RESID 37 (V): -0.822 0.309 ----- -1.537 3.497 1.016 RESID 38 (T): 12.009 -0.091 ----- 1.520 -2.543 2.817 RESID 39 (K): 0.935 ----- ----- -0.013 0.959 0.098 RESID 40 (P): ----- ----- ----- -0.343 1.602 ----- RESID 41 (Q): -3.057 0.071 ----- -1.206 1.057 0.441 RESID 42 (A): 1.309 -0.393 ----- 1.092 -1.348 0.339 RESID 43 (G): 2.123 ----- ----- -0.197 ----- 0.299 RESID 44 (K): 2.045 0.113 ----- 0.123 -1.541 0.385 RESID 45 (K): -2.342 0.229 ----- 0.060 0.509 -0.081 RESID 46 (V): -5.874 0.116 ----- -0.260 -0.937 -0.192 RESID 47 (T): -5.968 0.080 ----- -0.482 0.957 -0.474 RESID 48 (V): -3.874 0.550 ----- -1.065 0.211 0.595 RESID 49 (H): 2.017 1.002 ----- 0.322 1.091 0.183 RESID 50 (Y): -2.778 0.874 ----- -0.358 2.477 1.220 RESID 51 (D): 0.157 0.075 ----- 2.207 -0.137 0.232 RESID 52 (G): 3.033 ----- ----- 1.296 ----- 0.692 RESID 53 (R): 2.864 0.396 ----- -1.176 0.345 0.925 RESID 54 (F): -2.425 -0.686 ----- 0.848 -1.126 -0.385 RESID 55 (P): ----- 0.046 ----- 0.647 0.495 ----- RESID 56 (D): -2.590 -0.084 ----- 0.280 -0.212 -0.209 RESID 57 (G): -0.918 ----- ----- -0.249 ----- 0.212 RESID 58 (K): 1.733 -0.441 ----- 2.457 -2.000 0.419 RESID 59 (Q): 3.731 -0.297 ----- 0.982 -0.261 0.448 RESID 60 (F): 3.166 0.505 ----- -2.744 1.439 -0.514 RESID 61 (D): 2.615 ----- ----- 0.981 1.348 0.401 RESID 62 (S): -0.106 ----- ----- -0.526 1.305 -0.301 RESID 63 (S): -1.027 -0.301 ----- 0.644 -2.352 -1.076 RESID 64 (R): 2.980 -0.253 ----- 1.228 0.069 0.419 RESID 65 (S): -0.349 -0.182 ----- 0.725 0.035 -0.055 RESID 66 (R): -2.657 0.113 ----- 1.929 2.189 -0.218 RESID 67 (G): -0.423 ----- ----- 0.266 ----- 0.254 RESID 68 (K): -4.101 0.216 ----- -0.070 1.755 -0.649 RESID 69 (P): ----- -0.388 ----- 0.461 -0.227 ----- RESID 70 (F): -0.942 0.144 ----- 0.636 -0.015 0.309 RESID 71 (Q): 2.210 0.314 ----- -0.705 0.403 0.327 RESID 72 (F): -2.023 -0.198 ----- -0.979 -0.323 -0.798 RESID 73 (T): 0.709 -0.465 ----- -0.490 -0.845 0.549 RESID 74 (L): 3.866 0.368 ----- 1.179 -0.833 0.005 RESID 75 (G): 5.513 ----- ----- 0.962 ----- 0.702 RESID 76 (A): -1.165 -0.231 ----- 0.929 -0.516 -0.224 RESID 77 (G): 2.051 ----- ----- 0.792 ----- 0.064 RESID 78 (E): -1.460 -0.178 ----- -0.273 0.670 0.967 RESID 79 (V): -6.290 -0.270 ----- -2.712 1.530 -0.724 RESID 80 (I): -3.521 -0.210 ----- 0.525 -0.262 -0.523 RESID 81 (K): -1.267 0.153 ----- 0.886 0.938 0.188 RESID 82 (G): -5.472 ----- ----- 0.080 ----- 1.406 RESID 83 (W): -2.822 -0.324 ----- 2.356 0.638 0.185 RESID 84 (D): 0.444 -0.455 ----- 0.007 0.192 -1.214 RESID 85 (Q): -5.136 -0.064 ----- -0.392 0.166 0.041 RESID 86 (G): -0.707 ----- ----- 0.911 ----- 0.198 RESID 87 (V): 9.036 -0.423 ----- 1.785 -1.655 1.232 RESID 88 (A): -6.758 -0.212 ----- -0.116 -0.028 -1.246 RESID 89 (T): -6.657 0.205 ----- -0.470 2.106 -0.682 RESID 90 (M): 5.819 ----- ----- 1.939 0.950 0.208 RESID 91 (T): -4.572 0.576 ----- 0.414 0.080 -0.447 RESID 92 (L): -0.441 -0.303 ----- 1.730 0.793 0.092 RESID 93 (G): 3.363 ----- ----- -0.195 ----- -0.309 RESID 94 (E): 2.167 -0.652 ----- 1.036 0.695 0.927 RESID 95 (K): -2.068 0.342 ----- -0.538 -0.531 0.088 RESID 96 (A): 0.024 -0.290 ----- 0.486 0.706 0.274 RESID 97 (L): -0.295 0.455 ----- -1.128 2.716 0.253 RESID 98 (F): -4.074 0.427 ----- 0.278 -0.081 0.581 RESID 99 (T): -3.880 ----- ----- 0.822 0.073 0.632 RESID 100 (I): -1.800 ----- ----- 1.641 1.173 0.843 RESID 101 (P): ----- ----- ----- -0.131 0.563 ----- RESID 102 (Y): -1.789 0.371 ----- 0.304 0.028 0.147 RESID 103 (Q): 7.022 -0.097 ----- 2.027 -0.606 1.705 RESID 104 (L): -0.784 0.136 ----- -1.391 1.644 0.152 RESID 105 (A): 5.968 0.027 ----- -0.624 -1.073 0.515 RESID 106 (Y): 4.306 0.261 ----- 0.372 -0.453 0.913 RESID 107 (G): -3.181 ----- ----- 0.420 ----- 0.610 RESID 108 (E): ----- -0.626 ----- -0.051 -0.137 ----- RESID 109 (R): -0.966 0.046 ----- 1.471 -0.105 0.897 RESID 110 (G): 23.067 ----- ----- -2.039 ----- -0.897 RESID 111 (Y): 2.918 ----- ----- -5.133 2.411 0.351 RESID 113 (P): ----- ----- ----- -0.965 2.665 ----- RESID 114 (V): 12.602 -0.326 ----- 2.279 0.571 0.003 RESID 115 (I): -4.396 ----- ----- -1.056 -1.213 -0.347 RESID 117 (P): ----- -0.657 ----- -0.033 1.159 ----- RESID 118 (K): 0.062 -0.561 ----- 0.855 -0.545 -1.117 RESID 119 (A): -0.523 0.167 ----- 0.352 0.641 0.082 RESID 120 (T): 0.756 ----- ----- 0.258 0.593 -0.121 RESID 121 (L): -4.898 ----- ----- 0.539 0.087 -0.366 RESID 122 (V): -0.816 0.909 ----- -1.295 0.652 0.449 RESID 123 (F): -3.445 -0.112 ----- -0.644 1.232 0.111 RESID 124 (E): 0.534 1.055 ----- -0.982 1.402 0.477 RESID 125 (V): 6.200 ----- ----- 0.919 2.252 0.654 RESID 126 (E): 1.238 0.660 ----- -1.012 0.188 0.610 RESID 127 (L): -1.308 ----- ----- 0.910 -0.058 -0.382 RESID 128 (L): 0.339 0.053 ----- 0.059 1.776 -0.068 RESID 129 (A): 2.585 0.032 ----- 1.067 0.664 -0.085 DATA CS_STAT_INFO N RMS: 4.220 ppm Count: 110 Average Difference: 0.164 +/- 4.236 ppm DATA CS_STAT_INFO HA RMS: 0.456 ppm Count: 113 Average Difference: -0.043 +/- 0.457 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.290 ppm Count: 120 Average Difference: -0.199 +/- 1.280 ppm DATA CS_STAT_INFO CB RMS: 1.449 ppm Count: 104 Average Difference: -0.376 +/- 1.406 ppm DATA CS_STAT_INFO HN RMS: 0.707 ppm Count: 110 Average Difference: -0.123 +/- 0.700 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 8 (H): CA 54.700 54.700 55.936 -1.236 RESID 8 (H): CB 31.200 31.200 31.005 0.195 RESID 9 (M): N 120.000 120.000 122.026 -2.026 RESID 9 (M): HA 4.280 4.280 4.384 -0.104 RESID 9 (M): CA 55.500 55.500 55.278 0.222 RESID 9 (M): CB 32.500 32.500 33.172 -0.672 RESID 9 (M): H 8.110 8.110 8.636 -0.526 RESID 10 (G): N 109.800 109.800 108.167 1.633 RESID 10 (G): CA 45.300 45.300 44.944 0.356 RESID 10 (G): H 8.440 8.440 8.400 0.040 RESID 11 (T): N 113.600 113.600 116.270 -2.670 RESID 11 (T): HA 4.330 4.330 4.524 -0.194 RESID 11 (T): CA 62.000 62.000 61.132 0.868 RESID 11 (T): CB 69.900 69.900 70.737 -0.837 RESID 11 (T): H 8.070 8.070 7.955 0.115 RESID 12 (L): N 124.200 124.200 120.152 4.048 RESID 12 (L): HA 4.320 4.320 4.851 -0.531 RESID 12 (L): CA 55.500 55.500 56.234 -0.734 RESID 12 (L): CB 42.100 42.100 42.542 -0.442 RESID 12 (L): H 8.380 8.380 8.721 -0.341 RESID 13 (E): N 121.600 121.600 118.128 3.472 RESID 13 (E): HA 4.200 4.200 4.535 -0.335 RESID 13 (E): CA 56.900 56.900 55.318 1.582 RESID 13 (E): CB 30.000 30.000 31.527 -1.527 RESID 13 (E): H 8.430 8.430 7.894 0.536 RESID 14 (A): N 124.400 124.400 123.303 1.097 RESID 14 (A): HA 4.270 4.270 4.331 -0.061 RESID 14 (A): CA 52.700 52.700 53.274 -0.574 RESID 14 (A): CB 19.100 19.100 19.508 -0.408 RESID 14 (A): H 8.290 8.290 8.312 -0.022 RESID 15 (Q): N 119.100 119.100 115.173 3.927 RESID 15 (Q): HA 4.390 4.390 4.447 -0.057 RESID 15 (Q): CA 56.000 56.000 54.762 1.238 RESID 15 (Q): CB 29.400 29.400 29.866 -0.466 RESID 15 (Q): H 8.370 8.370 7.709 0.661 RESID 16 (T): N 114.900 114.900 114.827 0.073 RESID 16 (T): CA 62.100 62.100 62.078 0.022 RESID 16 (T): CB 69.800 69.800 69.482 0.318 RESID 16 (T): H 8.200 8.200 8.313 -0.113 RESID 17 (Q): N 122.200 122.200 127.796 -5.596 RESID 17 (Q): HA 4.430 4.430 4.347 0.083 RESID 17 (Q): CA 55.600 55.600 55.751 -0.151 RESID 17 (Q): CB 29.700 29.700 27.977 1.723 RESID 17 (Q): H 8.420 8.420 8.632 -0.212 RESID 18 (G): N 110.100 110.100 111.275 -1.175 RESID 18 (G): CA 44.600 44.600 45.008 -0.408 RESID 18 (G): H 8.360 8.360 7.987 0.373 RESID 19 (P): HA 4.440 4.440 4.487 -0.047 RESID 19 (P): CA 63.600 63.600 64.104 -0.504 RESID 19 (P): CB 32.000 32.000 32.395 -0.395 RESID 20 (G): N 109.400 109.400 105.358 4.042 RESID 20 (G): CA 45.300 45.300 44.523 0.777 RESID 20 (G): H 8.630 8.630 7.878 0.752 RESID 21 (S): N 115.400 115.400 117.780 -2.380 RESID 21 (S): CA 63.800 63.800 58.092 5.708 RESID 21 (S): CB 69.800 69.800 62.512 7.288 RESID 21 (S): H 4.180 4.180 7.870 -3.690 RESID 22 (M): N 121.900 121.900 124.023 -2.123 RESID 22 (M): CA 55.500 55.500 55.894 -0.394 RESID 22 (M): CB 32.800 32.800 30.855 1.945 RESID 22 (M): H 8.440 8.440 8.350 0.090 RESID 23 (S): N 116.600 116.600 119.919 -3.319 RESID 23 (S): HA 4.400 4.400 4.796 -0.396 RESID 23 (S): CA 58.300 58.300 57.746 0.554 RESID 23 (S): CB 63.700 63.700 64.701 -1.001 RESID 23 (S): H 8.290 8.290 8.217 0.073 RESID 24 (A): N 125.700 125.700 124.437 1.263 RESID 24 (A): HA 4.290 4.290 4.494 -0.204 RESID 24 (A): CA 52.100 52.100 51.861 0.239 RESID 24 (A): CB 19.300 19.300 17.916 1.384 RESID 24 (A): H 8.200 8.200 8.447 -0.247 RESID 25 (Q): N 118.300 118.300 119.935 -1.635 RESID 25 (Q): HA 4.510 4.510 4.378 0.132 RESID 25 (Q): CA 54.200 54.200 54.974 -0.774 RESID 25 (Q): CB 31.300 31.300 29.973 1.327 RESID 25 (Q): H 8.280 8.280 7.777 0.503 RESID 26 (L): N 122.100 122.100 125.047 -2.947 RESID 26 (L): HA 4.460 4.460 4.529 -0.069 RESID 26 (L): CA 55.300 55.300 54.882 0.418 RESID 26 (L): CB 43.500 43.500 43.914 -0.414 RESID 26 (L): H 8.480 8.480 8.397 0.083 RESID 27 (E): N 125.300 125.300 127.086 -1.786 RESID 27 (E): CA 55.300 55.300 54.990 0.309 RESID 27 (E): CB 32.400 32.400 31.701 0.699 RESID 27 (E): H 8.240 8.240 8.523 -0.283 RESID 28 (K): N 125.000 125.000 123.327 1.673 RESID 28 (K): HA 4.610 4.610 5.066 -0.456 RESID 28 (K): CA 54.500 54.500 54.463 0.037 RESID 28 (K): CB 35.700 35.700 34.004 1.696 RESID 28 (K): H 8.810 8.810 8.561 0.249 RESID 29 (K): N 128.100 128.100 126.125 1.975 RESID 29 (K): HA 5.030 5.030 4.462 0.568 RESID 29 (K): CA 55.000 55.000 54.195 0.805 RESID 29 (K): CB 36.200 36.200 33.400 2.800 RESID 29 (K): H 8.850 8.850 8.678 0.172 RESID 30 (V): N 127.200 127.200 128.925 -1.725 RESID 30 (V): HA 3.660 3.660 3.956 -0.296 RESID 30 (V): CA 64.800 64.800 63.468 1.332 RESID 30 (V): CB 31.600 31.600 31.431 0.169 RESID 30 (V): H 9.170 9.170 8.935 0.235 RESID 31 (L): N 129.800 129.800 129.093 0.707 RESID 31 (L): HA 4.440 4.440 4.635 -0.195 RESID 31 (L): CA 56.000 56.000 55.459 0.541 RESID 31 (L): CB 41.800 41.800 43.740 -1.940 RESID 31 (L): H 9.020 9.020 8.744 0.276 RESID 32 (T): N 115.700 115.700 116.865 -1.165 RESID 32 (T): CA 59.300 59.300 60.424 -1.124 RESID 32 (T): CB 72.500 72.500 70.428 2.072 RESID 32 (T): H 8.220 8.220 8.084 0.136 RESID 33 (P): HA 4.290 4.290 4.744 -0.454 RESID 33 (P): CA 63.000 63.000 62.175 0.825 RESID 33 (P): CB 32.400 32.400 32.221 0.179 RESID 34 (G): N 109.400 109.400 110.911 -1.511 RESID 34 (G): CA 44.200 44.200 43.575 0.625 RESID 34 (G): H 9.010 9.010 8.489 0.521 RESID 35 (D): N 119.400 119.400 119.962 -0.562 RESID 35 (D): HA 4.330 4.330 4.363 -0.033 RESID 35 (D): CA 54.700 54.700 56.658 -1.958 RESID 35 (D): CB 39.400 39.400 41.344 -1.944 RESID 35 (D): H 8.370 8.370 8.163 0.207 RESID 36 (G): N 107.900 107.900 107.637 0.263 RESID 36 (G): CA 46.000 46.000 46.566 -0.566 RESID 36 (G): H 8.750 8.750 8.329 0.421 RESID 37 (V): N 116.200 116.200 116.416 -0.216 RESID 37 (V): HA 4.500 4.500 4.103 0.397 RESID 37 (V): CA 62.500 62.500 62.626 -0.126 RESID 37 (V): CB 35.900 35.900 32.040 3.860 RESID 37 (V): H 8.590 8.590 7.772 0.818 RESID 38 (T): N 126.400 126.400 112.556 13.844 RESID 38 (T): HA 4.210 4.210 4.281 -0.071 RESID 38 (T): CA 63.300 63.300 61.489 1.811 RESID 38 (T): CB 65.800 65.800 68.184 -2.384 RESID 38 (T): H 10.650 10.650 7.665 2.985 RESID 39 (K): N 127.000 127.000 126.324 0.676 RESID 39 (K): CA 53.400 53.400 53.637 -0.237 RESID 39 (K): CB 33.200 33.200 32.352 0.848 RESID 39 (K): H 8.390 8.390 7.747 0.643 RESID 40 (P): CA 62.200 62.200 62.880 -0.680 RESID 40 (P): CB 33.300 33.300 32.273 1.027 RESID 41 (Q): N 120.900 120.900 116.633 4.267 RESID 41 (Q): HA 4.460 4.460 4.377 0.083 RESID 41 (Q): CA 53.700 53.700 53.950 -0.250 RESID 41 (Q): CB 31.500 31.500 30.532 0.968 RESID 41 (Q): H 8.750 8.750 7.856 0.894 RESID 42 (A): N 125.700 125.700 122.120 3.580 RESID 42 (A): HA 3.780 3.780 4.398 -0.618 RESID 42 (A): CA 53.400 53.400 52.505 0.895 RESID 42 (A): CB 17.800 17.800 18.658 -0.858 RESID 42 (A): H 8.550 8.550 8.377 0.173 RESID 43 (G): N 109.700 109.700 110.440 -0.740 RESID 43 (G): CA 45.200 45.200 44.998 0.202 RESID 43 (G): H 8.970 8.970 8.838 0.132 RESID 44 (K): N 120.300 120.300 121.458 -1.158 RESID 44 (K): HA 4.670 4.670 4.573 0.097 RESID 44 (K): CA 53.800 53.800 54.010 -0.210 RESID 44 (K): CB 34.100 34.100 33.706 0.394 RESID 44 (K): H 7.920 7.920 7.395 0.525 RESID 45 (K): N 120.800 120.800 127.785 -6.985 RESID 45 (K): HA 4.520 4.520 4.269 0.251 RESID 45 (K): CA 56.300 56.300 55.914 0.386 RESID 45 (K): CB 32.900 32.900 31.830 1.070 RESID 45 (K): H 8.340 8.340 8.760 -0.420 RESID 46 (V): N 117.600 117.600 123.115 -5.515 RESID 46 (V): HA 4.560 4.560 4.654 -0.094 RESID 46 (V): CA 58.900 58.900 59.216 -0.316 RESID 46 (V): CB 33.900 33.900 33.592 0.308 RESID 46 (V): H 8.560 8.560 8.656 -0.096 RESID 47 (T): N 115.600 115.600 122.445 -6.845 RESID 47 (T): HA 5.100 5.100 4.733 0.367 RESID 47 (T): CA 61.600 61.600 62.223 -0.623 RESID 47 (T): CB 69.800 69.800 68.356 1.444 RESID 47 (T): H 8.130 8.130 8.721 -0.591 RESID 48 (V): N 118.100 118.100 121.581 -3.481 RESID 48 (V): HA 5.790 5.790 5.321 0.469 RESID 48 (V): CA 58.000 58.000 58.771 -0.771 RESID 48 (V): CB 35.500 35.500 35.367 0.133 RESID 48 (V): H 9.740 9.740 9.203 0.537 RESID 49 (H): N 119.000 119.000 118.416 0.584 RESID 49 (H): HA 5.810 5.810 4.845 0.965 RESID 49 (H): CA 54.600 54.600 54.304 0.296 RESID 49 (H): CB 35.600 35.600 33.520 2.080 RESID 49 (H): H 8.630 8.630 8.318 0.312 RESID 50 (Y): N 116.800 116.800 122.503 -5.703 RESID 50 (Y): HA 6.230 6.230 5.384 0.846 RESID 50 (Y): CA 56.000 56.000 55.797 0.203 RESID 50 (Y): CB 43.500 43.500 41.693 1.807 RESID 50 (Y): H 9.870 9.870 8.906 0.964 RESID 51 (D): N 120.400 120.400 119.450 0.950 RESID 51 (D): HA 4.950 4.950 4.852 0.098 RESID 51 (D): CA 54.400 54.400 53.623 0.777 RESID 51 (D): CB 44.900 44.900 45.422 -0.522 RESID 51 (D): H 8.840 8.840 8.394 0.446 RESID 52 (G): N 112.500 112.500 109.484 3.016 RESID 52 (G): CA 45.300 45.300 44.277 1.023 RESID 52 (G): H 9.130 9.130 8.256 0.874 RESID 53 (R): N 125.200 125.200 124.863 0.337 RESID 53 (R): HA 5.030 5.030 4.625 0.405 RESID 53 (R): CA 53.900 53.900 54.163 -0.263 RESID 53 (R): CB 34.800 34.800 34.676 0.124 RESID 53 (R): H 9.370 9.370 8.526 0.844 RESID 54 (F): N 119.400 119.400 124.039 -4.639 RESID 54 (F): HA 4.240 4.240 4.843 -0.603 RESID 54 (F): CA 57.300 57.300 57.628 -0.328 RESID 54 (F): CB 37.700 37.700 38.346 -0.646 RESID 54 (F): H 8.770 8.770 8.933 -0.163 RESID 55 (P): HA 4.280 4.280 4.049 0.231 RESID 55 (P): CA 65.700 65.700 66.201 -0.501 RESID 55 (P): CB 31.800 31.800 31.776 0.024 RESID 56 (D): N 113.600 113.600 115.400 -1.800 RESID 56 (D): HA 4.470 4.470 4.452 0.018 RESID 56 (D): CA 53.900 53.900 55.938 -2.038 RESID 56 (D): CB 39.800 39.800 40.526 -0.726 RESID 56 (D): H 7.780 7.780 8.803 -1.023 RESID 57 (G): N 108.700 108.700 106.189 2.511 RESID 57 (G): CA 44.900 44.900 44.706 0.194 RESID 57 (G): H 8.440 8.440 7.837 0.603 RESID 58 (K): N 122.800 122.800 124.194 -1.394 RESID 58 (K): HA 4.250 4.250 4.327 -0.077 RESID 58 (K): CA 57.500 57.500 56.655 0.845 RESID 58 (K): CB 32.600 32.600 32.447 0.152 RESID 58 (K): H 8.230 8.230 8.192 0.038 RESID 59 (Q): N 125.800 125.800 124.623 1.177 RESID 59 (Q): HA 4.450 4.450 4.657 -0.207 RESID 59 (Q): CA 56.300 56.300 54.890 1.410 RESID 59 (Q): CB 30.900 30.900 30.046 0.854 RESID 59 (Q): H 8.810 8.810 8.576 0.234 RESID 60 (F): N 121.200 121.200 119.644 1.556 RESID 60 (F): HA 5.100 5.100 4.954 0.146 RESID 60 (F): CA 56.500 56.500 57.817 -1.317 RESID 60 (F): CB 40.900 40.900 40.104 0.796 RESID 60 (F): H 8.340 8.340 8.315 0.025 RESID 61 (D): N 119.100 119.100 119.500 -0.400 RESID 61 (D): CA 54.700 54.700 53.797 0.903 RESID 61 (D): CB 44.200 44.200 43.092 1.108 RESID 61 (D): H 7.030 7.030 7.070 -0.040 RESID 62 (S): N 117.400 117.400 119.427 -2.027 RESID 62 (S): CA 57.000 57.000 57.682 -0.682 RESID 62 (S): CB 64.800 64.800 64.698 0.102 RESID 62 (S): H 8.100 8.100 8.345 -0.245 RESID 63 (S): N 123.600 123.600 122.408 1.192 RESID 63 (S): HA 4.200 4.200 4.307 -0.107 RESID 63 (S): CA 61.300 61.300 61.082 0.218 RESID 63 (S): CB 61.300 61.300 62.865 -1.565 RESID 63 (S): H 8.070 8.070 8.753 -0.683 RESID 64 (R): N 124.000 124.000 120.891 3.109 RESID 64 (R): HA 3.620 3.620 3.853 -0.233 RESID 64 (R): CA 59.300 59.300 58.940 0.360 RESID 64 (R): CB 28.800 28.800 29.567 -0.767 RESID 64 (R): H 8.810 8.810 8.651 0.159 RESID 65 (S): N 114.600 114.600 114.675 -0.075 RESID 65 (S): HA 4.190 4.190 4.340 -0.150 RESID 65 (S): CA 60.700 60.700 60.574 0.126 RESID 65 (S): CB 62.700 62.700 63.196 -0.496 RESID 65 (S): H 7.800 7.800 7.787 0.013 RESID 66 (R): N 118.000 118.000 118.562 -0.562 RESID 66 (R): HA 4.420 4.420 4.466 -0.046 RESID 66 (R): CA 57.100 57.100 54.825 2.275 RESID 66 (R): CB 31.500 31.500 30.541 0.959 RESID 66 (R): H 7.110 7.110 7.377 -0.267 RESID 67 (G): N 106.700 106.700 108.548 -1.848 RESID 67 (G): CA 45.800 45.800 45.758 0.042 RESID 67 (G): H 7.800 7.800 7.683 0.117 RESID 68 (K): N 117.600 117.600 121.606 -4.006 RESID 68 (K): HA 5.010 5.010 4.730 0.280 RESID 68 (K): CA 53.100 53.100 53.746 -0.646 RESID 68 (K): CB 34.900 34.900 33.410 1.490 RESID 68 (K): H 7.440 7.440 7.645 -0.205 RESID 69 (P): HA 4.060 4.060 5.206 -1.146 RESID 69 (P): CA 62.700 62.700 61.458 1.242 RESID 69 (P): CB 32.300 32.300 33.282 -0.982 RESID 70 (F): N 123.200 123.200 118.670 4.530 RESID 70 (F): HA 5.040 5.040 4.893 0.147 RESID 70 (F): CA 57.100 57.100 57.601 -0.501 RESID 70 (F): CB 42.900 42.900 43.009 -0.109 RESID 70 (F): H 9.180 9.180 8.976 0.204 RESID 71 (Q): N 126.000 126.000 127.327 -1.327 RESID 71 (Q): HA 5.750 5.750 5.404 0.346 RESID 71 (Q): CA 53.300 53.300 54.339 -1.039 RESID 71 (Q): CB 32.900 32.900 30.588 2.312 RESID 71 (Q): H 8.020 8.020 8.018 0.002 RESID 72 (F): N 116.800 116.800 119.244 -2.444 RESID 72 (F): HA 4.700 4.700 4.902 -0.202 RESID 72 (F): CA 55.500 55.500 56.336 -0.836 RESID 72 (F): CB 40.900 40.900 41.533 -0.633 RESID 72 (F): H 8.110 8.110 8.786 -0.676 RESID 73 (T): N 118.800 118.800 118.374 0.426 RESID 73 (T): HA 3.960 3.960 4.431 -0.471 RESID 73 (T): CA 62.600 62.600 63.007 -0.407 RESID 73 (T): CB 67.500 67.500 68.363 -0.863 RESID 73 (T): H 9.080 9.080 8.692 0.388 RESID 74 (L): N 132.500 132.500 129.642 2.858 RESID 74 (L): HA 4.140 4.140 4.269 -0.129 RESID 74 (L): CA 56.800 56.800 55.929 0.871 RESID 74 (L): CB 41.800 41.800 41.988 -0.188 RESID 74 (L): H 8.220 8.220 8.532 -0.312 RESID 75 (G): N 118.100 118.100 113.369 4.731 RESID 75 (G): CA 46.200 46.200 44.795 1.405 RESID 75 (G): H 9.850 9.850 8.285 1.565 RESID 76 (A): N 120.600 120.600 124.605 -4.005 RESID 76 (A): HA 4.500 4.500 4.729 -0.229 RESID 76 (A): CA 51.900 51.900 50.851 1.049 RESID 76 (A): CB 20.200 20.200 20.085 0.115 RESID 76 (A): H 7.550 7.550 8.150 -0.600 RESID 77 (G): N 110.500 110.500 108.713 1.787 RESID 77 (G): CA 46.400 46.400 45.447 0.953 RESID 77 (G): H 8.790 8.790 8.716 0.074 RESID 78 (E): N 119.400 119.400 120.479 -1.079 RESID 78 (E): HA 4.150 4.150 4.246 -0.096 RESID 78 (E): CA 57.200 57.200 57.119 0.081 RESID 78 (E): CB 30.900 30.900 30.102 0.798 RESID 78 (E): H 9.240 9.240 8.350 0.890 RESID 79 (V): N 108.600 108.600 112.528 -3.928 RESID 79 (V): HA 4.220 4.220 4.398 -0.178 RESID 79 (V): CA 57.300 57.300 59.674 -2.374 RESID 79 (V): CB 35.400 35.400 34.419 0.981 RESID 79 (V): H 6.760 6.760 7.301 -0.541 RESID 80 (I): N 111.800 111.800 114.127 -2.327 RESID 80 (I): HA 3.800 3.800 4.047 -0.247 RESID 80 (I): CA 61.800 61.800 60.517 1.283 RESID 80 (I): CB 38.000 38.000 38.741 -0.741 RESID 80 (I): H 7.300 7.300 7.814 -0.514 RESID 81 (K): N 124.700 124.700 124.592 0.108 RESID 81 (K): HA 4.160 4.160 4.068 0.092 RESID 81 (K): CA 59.700 59.700 59.296 0.404 RESID 81 (K): CB 32.800 32.800 31.924 0.876 RESID 81 (K): H 8.880 8.880 8.692 0.188 RESID 82 (G): N 101.700 101.700 106.183 -4.483 RESID 82 (G): CA 47.300 47.300 47.373 -0.073 RESID 82 (G): H 9.580 9.580 8.244 1.336 RESID 83 (W): N 119.300 119.300 122.240 -2.940 RESID 83 (W): HA 4.010 4.010 4.447 -0.437 RESID 83 (W): CA 59.300 59.300 56.888 2.412 RESID 83 (W): CB 29.100 29.100 28.852 0.248 RESID 83 (W): H 7.450 7.450 7.440 0.010 RESID 84 (D): N 120.900 120.900 120.662 0.238 RESID 84 (D): HA 4.000 4.000 4.392 -0.392 RESID 84 (D): CA 58.200 58.200 57.908 0.292 RESID 84 (D): CB 41.000 41.000 40.595 0.405 RESID 84 (D): H 7.120 7.120 8.501 -1.381 RESID 85 (Q): N 114.500 114.500 119.725 -5.225 RESID 85 (Q): HA 4.000 4.000 4.063 -0.063 RESID 85 (Q): CA 58.200 58.200 58.578 -0.378 RESID 85 (Q): CB 28.900 28.900 28.910 -0.011 RESID 85 (Q): H 8.360 8.360 8.386 -0.026 RESID 86 (G): N 106.300 106.300 106.723 -0.423 RESID 86 (G): CA 47.700 47.700 46.866 0.834 RESID 86 (G): H 7.960 7.960 7.852 0.108 RESID 87 (V): N 125.300 125.300 116.226 9.074 RESID 87 (V): HA 3.630 3.630 3.992 -0.362 RESID 87 (V): CA 66.400 66.400 63.992 2.408 RESID 87 (V): CB 30.300 30.300 31.939 -1.639 RESID 87 (V): H 9.090 9.090 7.935 1.155 RESID 88 (A): N 116.500 116.500 122.106 -5.606 RESID 88 (A): HA 3.990 3.990 4.180 -0.190 RESID 88 (A): CA 54.300 54.300 54.352 -0.052 RESID 88 (A): CB 18.600 18.600 18.489 0.111 RESID 88 (A): H 6.750 6.750 7.936 -1.186 RESID 89 (T): N 105.500 105.500 112.571 -7.071 RESID 89 (T): HA 4.520 4.520 4.385 0.135 RESID 89 (T): CA 62.300 62.300 62.312 -0.012 RESID 89 (T): CB 71.100 71.100 68.833 2.267 RESID 89 (T): H 7.400 7.400 8.012 -0.612 RESID 90 (M): N 122.400 122.400 117.723 4.677 RESID 90 (M): CA 56.200 56.200 54.237 1.963 RESID 90 (M): CB 36.800 36.800 35.949 0.851 RESID 90 (M): H 7.550 7.550 7.341 0.209 RESID 91 (T): N 105.200 105.200 109.575 -4.375 RESID 91 (T): HA 5.120 5.120 4.905 0.215 RESID 91 (T): CA 59.800 59.800 59.573 0.227 RESID 91 (T): CB 71.900 71.900 72.293 -0.393 RESID 91 (T): H 7.350 7.350 8.253 -0.903 RESID 92 (L): N 121.200 121.200 122.356 -1.156 RESID 92 (L): HA 3.600 3.600 3.839 -0.239 RESID 92 (L): CA 58.100 58.100 56.080 2.020 RESID 92 (L): CB 43.400 43.400 41.989 1.411 RESID 92 (L): H 8.180 8.180 8.234 -0.054 RESID 93 (G): N 115.800 115.800 113.870 1.930 RESID 93 (G): CA 44.700 44.700 45.240 -0.540 RESID 93 (G): H 8.490 8.490 9.024 -0.534 RESID 94 (E): N 123.700 123.700 120.996 2.704 RESID 94 (E): HA 4.290 4.290 4.950 -0.660 RESID 94 (E): CA 56.100 56.100 55.175 0.925 RESID 94 (E): CB 33.500 33.500 32.857 0.643 RESID 94 (E): H 8.650 8.650 7.730 0.920 RESID 95 (K): N 124.200 124.200 124.930 -0.730 RESID 95 (K): HA 5.560 5.560 5.363 0.197 RESID 95 (K): CA 54.600 54.600 54.823 -0.223 RESID 95 (K): CB 35.300 35.300 36.886 -1.586 RESID 95 (K): H 8.950 8.950 8.835 0.115 RESID 96 (A): N 129.100 129.100 127.012 2.088 RESID 96 (A): HA 4.990 4.990 5.229 -0.239 RESID 96 (A): CA 50.500 50.500 50.321 0.179 RESID 96 (A): CB 23.900 23.900 23.298 0.602 RESID 96 (A): H 9.530 9.530 9.102 0.428 RESID 97 (L): N 122.200 122.200 122.039 0.161 RESID 97 (L): HA 5.180 5.180 4.665 0.515 RESID 97 (L): CA 53.000 53.000 54.172 -1.171 RESID 97 (L): CB 45.800 45.800 43.013 2.787 RESID 97 (L): H 9.100 9.100 8.720 0.380 RESID 98 (F): N 125.800 125.800 130.283 -4.483 RESID 98 (F): HA 5.700 5.700 5.225 0.475 RESID 98 (F): CA 56.500 56.500 56.008 0.492 RESID 98 (F): CB 42.300 42.300 42.389 -0.090 RESID 98 (F): H 9.940 9.940 9.241 0.699 RESID 99 (T): N 121.600 121.600 124.856 -3.256 RESID 99 (T): CA 63.500 63.500 63.510 -0.010 RESID 99 (T): CB 68.600 68.600 68.546 0.054 RESID 99 (T): H 9.100 9.100 8.808 0.292 RESID 100 (I): N 127.400 127.400 129.144 -1.744 RESID 100 (I): CA 58.700 58.700 56.696 2.004 RESID 100 (I): CB 39.400 39.400 38.432 0.968 RESID 100 (I): H 9.880 9.880 8.906 0.974 RESID 101 (P): CA 62.200 62.200 62.635 -0.435 RESID 101 (P): CB 32.500 32.500 32.108 0.392 RESID 102 (Y): N 118.100 118.100 119.812 -1.712 RESID 102 (Y): HA 4.470 4.470 4.251 0.219 RESID 102 (Y): CA 61.100 61.100 60.396 0.704 RESID 102 (Y): CB 37.000 37.000 37.000 -0.000 RESID 102 (Y): H 8.450 8.450 8.846 -0.396 RESID 103 (Q): N 123.800 123.800 115.715 8.085 RESID 103 (Q): HA 4.050 4.050 3.812 0.238 RESID 103 (Q): CA 59.500 59.500 56.680 2.820 RESID 103 (Q): CB 27.300 27.300 27.697 -0.397 RESID 103 (Q): H 9.080 9.080 7.613 1.467 RESID 104 (L): N 116.800 116.800 119.708 -2.908 RESID 104 (L): HA 4.520 4.520 4.429 0.091 RESID 104 (L): CA 53.100 53.100 54.159 -1.059 RESID 104 (L): CB 43.400 43.400 42.054 1.346 RESID 104 (L): H 7.790 7.790 7.459 0.331 RESID 105 (A): N 125.400 125.400 120.078 5.322 RESID 105 (A): HA 4.470 4.470 4.437 0.033 RESID 105 (A): CA 51.000 51.000 51.603 -0.603 RESID 105 (A): CB 18.900 18.900 20.315 -1.415 RESID 105 (A): H 7.780 7.780 7.321 0.459 RESID 106 (Y): N 122.000 122.000 118.150 3.850 RESID 106 (Y): HA 4.610 4.610 4.441 0.169 RESID 106 (Y): CA 59.300 59.300 59.110 0.190 RESID 106 (Y): CB 37.400 37.400 37.974 -0.574 RESID 106 (Y): H 9.430 9.430 8.550 0.880 RESID 107 (G): N 105.500 105.500 107.819 -2.319 RESID 107 (G): CA 46.500 46.500 45.892 0.608 RESID 107 (G): H 8.490 8.490 7.914 0.576 RESID 108 (E): HA 3.510 3.510 4.340 -0.830 RESID 108 (E): CA 59.500 59.500 59.819 -0.319 RESID 108 (E): CB 29.600 29.600 29.694 -0.094 RESID 109 (R): N 115.900 115.900 119.187 -3.287 RESID 109 (R): HA 4.180 4.180 4.244 -0.064 RESID 109 (R): CA 57.400 57.400 54.998 2.401 RESID 109 (R): CB 30.700 30.700 31.332 -0.632 RESID 109 (R): H 8.840 8.840 7.670 1.170 RESID 110 (G): N 130.700 130.700 106.817 23.883 RESID 110 (G): CA 44.800 44.800 45.207 -0.407 RESID 110 (G): H 7.140 7.140 8.170 -1.030 RESID 111 (Y): N 119.700 119.700 122.415 -2.715 RESID 111 (Y): CA 54.500 54.500 59.056 -4.556 RESID 111 (Y): CB 38.600 38.600 38.405 0.195 RESID 111 (Y): H 8.570 8.570 8.546 0.024 RESID 113 (P): CA 63.800 63.800 64.500 -0.700 RESID 113 (P): CB 34.300 34.300 31.529 2.771 RESID 114 (V): N 122.900 122.900 111.551 11.349 RESID 114 (V): HA 3.850 3.850 4.031 -0.181 RESID 114 (V): CA 65.600 65.600 64.055 1.545 RESID 114 (V): CB 33.000 33.000 31.985 1.015 RESID 114 (V): H 7.870 7.870 7.899 -0.029 RESID 115 (I): N 118.100 118.100 122.901 -4.801 RESID 115 (I): CA 56.300 56.300 57.323 -1.023 RESID 115 (I): CB 37.700 37.700 37.686 0.014 RESID 115 (I): H 7.550 7.550 7.972 -0.422 RESID 117 (P): HA 3.620 3.620 4.465 -0.845 RESID 117 (P): CA 63.400 63.400 63.074 0.326 RESID 117 (P): CB 32.800 32.800 32.301 0.499 RESID 118 (K): N 115.100 115.100 116.169 -1.069 RESID 118 (K): HA 2.580 2.580 3.823 -1.243 RESID 118 (K): CA 57.900 57.900 57.461 0.439 RESID 118 (K): CB 29.700 29.700 30.346 -0.646 RESID 118 (K): H 7.330 7.330 8.520 -1.190 RESID 119 (A): N 121.900 121.900 121.909 -0.009 RESID 119 (A): HA 4.450 4.450 4.453 -0.003 RESID 119 (A): CA 52.700 52.700 52.005 0.695 RESID 119 (A): CB 20.100 20.100 19.773 0.327 RESID 119 (A): H 7.900 7.900 7.793 0.107 RESID 120 (T): N 121.800 121.800 120.286 1.514 RESID 120 (T): CA 63.100 63.100 63.142 -0.042 RESID 120 (T): CB 69.800 69.800 69.688 0.113 RESID 120 (T): H 8.170 8.170 8.472 -0.302 RESID 121 (L): N 124.200 124.200 128.157 -3.957 RESID 121 (L): CA 53.100 53.100 53.128 -0.028 RESID 121 (L): CB 46.300 46.300 46.023 0.277 RESID 121 (L): H 8.640 8.640 9.003 -0.363 RESID 122 (V): N 122.200 122.200 125.195 -2.995 RESID 122 (V): HA 5.290 5.290 4.579 0.711 RESID 122 (V): CA 60.700 60.700 61.652 -0.952 RESID 122 (V): CB 33.300 33.300 32.395 0.905 RESID 122 (V): H 8.860 8.860 8.639 0.221 RESID 123 (F): N 122.900 122.900 127.657 -4.757 RESID 123 (F): HA 5.400 5.400 5.491 -0.091 RESID 123 (F): CA 55.400 55.400 55.904 -0.504 RESID 123 (F): CB 44.000 44.000 41.702 2.298 RESID 123 (F): H 9.620 9.620 9.486 0.134 RESID 124 (E): N 125.500 125.500 125.208 0.292 RESID 124 (E): HA 5.900 5.900 4.795 1.105 RESID 124 (E): CA 55.600 55.600 56.632 -1.032 RESID 124 (E): CB 31.800 31.800 30.004 1.796 RESID 124 (E): H 9.180 9.180 8.769 0.411 RESID 125 (V): N 128.100 128.100 120.952 7.148 RESID 125 (V): CA 61.300 61.300 59.226 2.074 RESID 125 (V): CB 35.800 35.800 33.404 2.396 RESID 125 (V): H 9.600 9.600 8.836 0.764 RESID 126 (E): N 128.500 128.500 126.075 2.425 RESID 126 (E): HA 5.630 5.630 5.103 0.527 RESID 126 (E): CA 53.500 53.500 54.350 -0.850 RESID 126 (E): CB 34.000 34.000 34.244 -0.244 RESID 126 (E): H 9.420 9.420 8.737 0.683 RESID 127 (L): N 127.900 127.900 127.959 -0.059 RESID 127 (L): CA 55.100 55.100 53.766 1.334 RESID 127 (L): CB 41.400 41.400 42.049 -0.649 RESID 127 (L): H 8.720 8.720 8.884 -0.164 RESID 128 (L): N 128.700 128.700 128.114 0.586 RESID 128 (L): HA 4.400 4.400 4.500 -0.100 RESID 128 (L): CA 55.900 55.900 55.468 0.432 RESID 128 (L): CB 43.700 43.700 42.025 1.675 RESID 128 (L): H 8.690 8.690 8.725 -0.035 RESID 129 (A): N 118.600 118.600 118.223 0.377 RESID 129 (A): HA 4.460 4.460 4.549 -0.089 RESID 129 (A): CA 52.800 52.800 51.198 1.602 RESID 129 (A): CB 21.100 21.100 21.978 -0.878 RESID 129 (A): H 7.810 7.810 7.985 -0.175 N HA C CA CB H RESID 9 (M): -2.026 -0.104 ----- 0.222 -0.672 -0.526 RESID 10 (G): 1.633 ----- ----- 0.356 ----- 0.040 RESID 11 (T): -2.670 -0.194 ----- 0.868 -0.837 0.115 RESID 12 (L): 4.048 -0.531 ----- -0.734 -0.442 -0.341 RESID 13 (E): 3.472 -0.335 ----- 1.582 -1.527 0.536 RESID 14 (A): 1.097 -0.061 ----- -0.574 -0.408 -0.022 RESID 15 (Q): 3.927 -0.057 ----- 1.238 -0.466 0.661 RESID 16 (T): 0.073 ----- ----- 0.022 0.318 -0.113 RESID 17 (Q): -5.596 0.083 ----- -0.151 1.723 -0.212 RESID 18 (G): -1.175 ----- ----- -0.408 ----- 0.373 RESID 19 (P): ----- -0.047 ----- -0.504 -0.395 ----- RESID 20 (G): 4.042 ----- ----- 0.777 ----- 0.752 RESID 21 (S): -2.380 ----- ----- 5.708 7.288 -3.690 RESID 22 (M): -2.123 ----- ----- -0.394 1.945 0.090 RESID 23 (S): -3.319 -0.396 ----- 0.554 -1.001 0.073 RESID 24 (A): 1.263 -0.204 ----- 0.239 1.384 -0.247 RESID 25 (Q): -1.635 0.132 ----- -0.774 1.327 0.503 RESID 26 (L): -2.947 -0.069 ----- 0.418 -0.414 0.083 RESID 27 (E): -1.786 ----- ----- 0.309 0.699 -0.283 RESID 28 (K): 1.673 -0.456 ----- 0.037 1.696 0.249 RESID 29 (K): 1.975 0.568 ----- 0.805 2.800 0.172 RESID 30 (V): -1.725 -0.296 ----- 1.332 0.169 0.235 RESID 31 (L): 0.707 -0.195 ----- 0.541 -1.940 0.276 RESID 32 (T): -1.165 ----- ----- -1.124 2.072 0.136 RESID 33 (P): ----- -0.454 ----- 0.825 0.179 ----- RESID 34 (G): -1.511 ----- ----- 0.625 ----- 0.521 RESID 35 (D): -0.562 -0.033 ----- -1.958 -1.944 0.207 RESID 36 (G): 0.263 ----- ----- -0.566 ----- 0.421 RESID 37 (V): -0.216 0.397 ----- -0.126 3.860 0.818 RESID 38 (T): 13.844 -0.071 ----- 1.811 -2.384 2.985 RESID 39 (K): 0.676 ----- ----- -0.237 0.848 0.643 RESID 40 (P): ----- ----- ----- -0.680 1.027 ----- RESID 41 (Q): 4.267 0.083 ----- -0.250 0.968 0.894 RESID 42 (A): 3.580 -0.618 ----- 0.895 -0.858 0.173 RESID 43 (G): -0.740 ----- ----- 0.202 ----- 0.132 RESID 44 (K): -1.158 0.097 ----- -0.210 0.394 0.525 RESID 45 (K): -6.985 0.251 ----- 0.386 1.070 -0.420 RESID 46 (V): -5.515 -0.094 ----- -0.316 0.308 -0.096 RESID 47 (T): -6.845 0.367 ----- -0.623 1.444 -0.591 RESID 48 (V): -3.481 0.469 ----- -0.771 0.133 0.537 RESID 49 (H): 0.584 0.965 ----- 0.296 2.080 0.312 RESID 50 (Y): -5.703 0.846 ----- 0.203 1.807 0.964 RESID 51 (D): 0.950 0.098 ----- 0.777 -0.522 0.446 RESID 52 (G): 3.016 ----- ----- 1.023 ----- 0.874 RESID 53 (R): 0.337 0.405 ----- -0.263 0.124 0.844 RESID 54 (F): -4.639 -0.603 ----- -0.328 -0.646 -0.163 RESID 55 (P): ----- 0.231 ----- -0.501 0.024 ----- RESID 56 (D): -1.800 0.018 ----- -2.038 -0.726 -1.023 RESID 57 (G): 2.511 ----- ----- 0.194 ----- 0.603 RESID 58 (K): -1.394 -0.077 ----- 0.845 0.152 0.038 RESID 59 (Q): 1.177 -0.207 ----- 1.410 0.854 0.234 RESID 60 (F): 1.556 0.146 ----- -1.317 0.796 0.025 RESID 61 (D): -0.400 ----- ----- 0.903 1.108 -0.040 RESID 62 (S): -2.027 ----- ----- -0.682 0.102 -0.245 RESID 63 (S): 1.192 -0.107 ----- 0.218 -1.565 -0.683 RESID 64 (R): 3.109 -0.233 ----- 0.360 -0.767 0.159 RESID 65 (S): -0.075 -0.150 ----- 0.126 -0.496 0.013 RESID 66 (R): -0.562 -0.046 ----- 2.275 0.959 -0.267 RESID 67 (G): -1.848 ----- ----- 0.042 ----- 0.117 RESID 68 (K): -4.006 0.280 ----- -0.646 1.490 -0.205 RESID 69 (P): ----- -1.146 ----- 1.242 -0.982 ----- RESID 70 (F): 4.530 0.147 ----- -0.501 -0.109 0.204 RESID 71 (Q): -1.327 0.346 ----- -1.039 2.312 0.002 RESID 72 (F): -2.444 -0.202 ----- -0.836 -0.633 -0.676 RESID 73 (T): 0.426 -0.471 ----- -0.407 -0.863 0.388 RESID 74 (L): 2.858 -0.129 ----- 0.871 -0.188 -0.312 RESID 75 (G): 4.731 ----- ----- 1.405 ----- 1.565 RESID 76 (A): -4.005 -0.229 ----- 1.049 0.115 -0.600 RESID 77 (G): 1.787 ----- ----- 0.953 ----- 0.074 RESID 78 (E): -1.079 -0.096 ----- 0.081 0.798 0.890 RESID 79 (V): -3.928 -0.178 ----- -2.374 0.981 -0.541 RESID 80 (I): -2.327 -0.247 ----- 1.283 -0.741 -0.514 RESID 81 (K): 0.108 0.092 ----- 0.404 0.876 0.188 RESID 82 (G): -4.483 ----- ----- -0.073 ----- 1.336 RESID 83 (W): -2.940 -0.437 ----- 2.412 0.248 0.010 RESID 84 (D): 0.238 -0.392 ----- 0.292 0.405 -1.381 RESID 85 (Q): -5.225 -0.063 ----- -0.378 -0.011 -0.026 RESID 86 (G): -0.423 ----- ----- 0.834 ----- 0.108 RESID 87 (V): 9.074 -0.362 ----- 2.408 -1.639 1.155 RESID 88 (A): -5.606 -0.190 ----- -0.052 0.111 -1.186 RESID 89 (T): -7.071 0.135 ----- -0.012 2.267 -0.612 RESID 90 (M): 4.677 ----- ----- 1.963 0.851 0.209 RESID 91 (T): -4.375 0.215 ----- 0.227 -0.393 -0.903 RESID 92 (L): -1.156 -0.239 ----- 2.020 1.411 -0.054 RESID 93 (G): 1.930 ----- ----- -0.540 ----- -0.534 RESID 94 (E): 2.704 -0.660 ----- 0.925 0.643 0.920 RESID 95 (K): -0.730 0.197 ----- -0.223 -1.586 0.115 RESID 96 (A): 2.088 -0.239 ----- 0.179 0.602 0.428 RESID 97 (L): 0.161 0.515 ----- -1.171 2.787 0.380 RESID 98 (F): -4.483 0.475 ----- 0.492 -0.090 0.699 RESID 99 (T): -3.256 ----- ----- -0.010 0.054 0.292 RESID 100 (I): -1.744 ----- ----- 2.004 0.968 0.974 RESID 101 (P): ----- ----- ----- -0.435 0.392 ----- RESID 102 (Y): -1.712 0.219 ----- 0.704 -0.000 -0.396 RESID 103 (Q): 8.085 0.238 ----- 2.820 -0.397 1.467 RESID 104 (L): -2.908 0.091 ----- -1.059 1.346 0.331 RESID 105 (A): 5.322 0.033 ----- -0.603 -1.415 0.459 RESID 106 (Y): 3.850 0.169 ----- 0.190 -0.574 0.880 RESID 107 (G): -2.319 ----- ----- 0.608 ----- 0.576 RESID 108 (E): ----- -0.830 ----- -0.319 -0.094 ----- RESID 109 (R): -3.287 -0.064 ----- 2.401 -0.632 1.170 RESID 110 (G): 23.883 ----- ----- -0.407 ----- -1.030 RESID 111 (Y): -2.715 ----- ----- -4.556 0.195 0.024 RESID 113 (P): ----- ----- ----- -0.700 2.771 ----- RESID 114 (V): 11.349 -0.181 ----- 1.545 1.015 -0.029 RESID 115 (I): -4.801 ----- ----- -1.023 0.014 -0.422 RESID 117 (P): ----- -0.845 ----- 0.326 0.499 ----- RESID 118 (K): -1.069 -1.243 ----- 0.439 -0.646 -1.190 RESID 119 (A): -0.009 -0.003 ----- 0.695 0.327 0.107 RESID 120 (T): 1.514 ----- ----- -0.042 0.113 -0.302 RESID 121 (L): -3.957 ----- ----- -0.028 0.277 -0.363 RESID 122 (V): -2.995 0.711 ----- -0.952 0.905 0.221 RESID 123 (F): -4.757 -0.091 ----- -0.504 2.298 0.134 RESID 124 (E): 0.292 1.105 ----- -1.032 1.796 0.411 RESID 125 (V): 7.148 ----- ----- 2.074 2.396 0.764 RESID 126 (E): 2.425 0.527 ----- -0.850 -0.244 0.683 RESID 127 (L): -0.059 ----- ----- 1.334 -0.649 -0.164 RESID 128 (L): 0.586 -0.100 ----- 0.432 1.675 -0.035 RESID 129 (A): 0.377 -0.089 ----- 1.602 -0.878 -0.175 DATA CS_STAT_INFO N RMS: 4.290 ppm Count: 110 Average Difference: 0.037 +/- 4.309 ppm DATA CS_STAT_INFO HA RMS: 0.440 ppm Count: 113 Average Difference: -0.012 +/- 0.442 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.199 ppm Count: 120 Average Difference: -0.226 +/- 1.183 ppm DATA CS_STAT_INFO CB RMS: 1.402 ppm Count: 104 Average Difference: -0.404 +/- 1.349 ppm DATA CS_STAT_INFO HN RMS: 0.729 ppm Count: 110 Average Difference: -0.121 +/- 0.722 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 8 (H): CA 54.700 54.700 57.614 -2.914 RESID 8 (H): CB 31.200 31.200 30.377 0.823 RESID 9 (M): N 120.000 120.000 117.542 2.458 RESID 9 (M): HA 4.280 4.280 4.673 -0.393 RESID 9 (M): CA 55.500 55.500 54.719 0.781 RESID 9 (M): CB 32.500 32.500 35.178 -2.678 RESID 9 (M): H 8.110 8.110 7.491 0.619 RESID 10 (G): N 109.800 109.800 108.751 1.049 RESID 10 (G): CA 45.300 45.300 44.410 0.890 RESID 10 (G): H 8.440 8.440 8.403 0.037 RESID 11 (T): N 113.600 113.600 114.585 -0.985 RESID 11 (T): HA 4.330 4.330 4.388 -0.058 RESID 11 (T): CA 62.000 62.000 61.298 0.702 RESID 11 (T): CB 69.900 69.900 68.813 1.087 RESID 11 (T): H 8.070 8.070 8.142 -0.072 RESID 12 (L): N 124.200 124.200 121.746 2.454 RESID 12 (L): HA 4.320 4.320 4.400 -0.080 RESID 12 (L): CA 55.500 55.500 55.424 0.076 RESID 12 (L): CB 42.100 42.100 41.703 0.397 RESID 12 (L): H 8.380 8.380 7.742 0.638 RESID 13 (E): N 121.600 121.600 124.800 -3.200 RESID 13 (E): HA 4.200 4.200 4.328 -0.128 RESID 13 (E): CA 56.900 56.900 55.941 0.959 RESID 13 (E): CB 30.000 30.000 30.439 -0.439 RESID 13 (E): H 8.430 8.430 8.480 -0.050 RESID 14 (A): N 124.400 124.400 122.281 2.119 RESID 14 (A): HA 4.270 4.270 4.438 -0.168 RESID 14 (A): CA 52.700 52.700 51.575 1.125 RESID 14 (A): CB 19.100 19.100 20.081 -0.981 RESID 14 (A): H 8.290 8.290 7.937 0.353 RESID 15 (Q): N 119.100 119.100 120.021 -0.921 RESID 15 (Q): HA 4.390 4.390 4.416 -0.026 RESID 15 (Q): CA 56.000 56.000 55.945 0.055 RESID 15 (Q): CB 29.400 29.400 29.193 0.207 RESID 15 (Q): H 8.370 8.370 8.207 0.163 RESID 16 (T): N 114.900 114.900 117.592 -2.692 RESID 16 (T): CA 62.100 62.100 61.916 0.184 RESID 16 (T): CB 69.800 69.800 69.475 0.325 RESID 16 (T): H 8.200 8.200 8.278 -0.078 RESID 17 (Q): N 122.200 122.200 121.478 0.722 RESID 17 (Q): HA 4.430 4.430 4.714 -0.284 RESID 17 (Q): CA 55.600 55.600 55.428 0.172 RESID 17 (Q): CB 29.700 29.700 29.617 0.083 RESID 17 (Q): H 8.420 8.420 8.951 -0.531 RESID 18 (G): N 110.100 110.100 111.285 -1.185 RESID 18 (G): CA 44.600 44.600 44.610 -0.010 RESID 18 (G): H 8.360 8.360 8.484 -0.124 RESID 19 (P): HA 4.440 4.440 4.668 -0.228 RESID 19 (P): CA 63.600 63.600 62.318 1.282 RESID 19 (P): CB 32.000 32.000 30.517 1.482 RESID 20 (G): N 109.400 109.400 109.957 -0.557 RESID 20 (G): CA 45.300 45.300 44.736 0.564 RESID 20 (G): H 8.630 8.630 8.251 0.379 RESID 21 (S): N 115.400 115.400 123.336 -7.936 RESID 21 (S): CA 63.800 63.800 59.154 4.646 RESID 21 (S): CB 69.800 69.800 62.278 7.522 RESID 21 (S): H 4.180 4.180 8.633 -4.453 RESID 22 (M): N 121.900 121.900 120.866 1.034 RESID 22 (M): CA 55.500 55.500 55.107 0.393 RESID 22 (M): CB 32.800 32.800 33.703 -0.903 RESID 22 (M): H 8.440 8.440 8.170 0.270 RESID 23 (S): N 116.600 116.600 113.155 3.445 RESID 23 (S): HA 4.400 4.400 4.797 -0.397 RESID 23 (S): CA 58.300 58.300 57.207 1.093 RESID 23 (S): CB 63.700 63.700 65.562 -1.862 RESID 23 (S): H 8.290 8.290 7.498 0.792 RESID 24 (A): N 125.700 125.700 124.874 0.826 RESID 24 (A): HA 4.290 4.290 4.399 -0.109 RESID 24 (A): CA 52.100 52.100 52.068 0.032 RESID 24 (A): CB 19.300 19.300 18.151 1.149 RESID 24 (A): H 8.200 8.200 8.493 -0.293 RESID 25 (Q): N 118.300 118.300 122.592 -4.292 RESID 25 (Q): HA 4.510 4.510 4.384 0.126 RESID 25 (Q): CA 54.200 54.200 55.290 -1.090 RESID 25 (Q): CB 31.300 31.300 30.219 1.081 RESID 25 (Q): H 8.280 8.280 8.075 0.205 RESID 26 (L): N 122.100 122.100 122.691 -0.591 RESID 26 (L): HA 4.460 4.460 4.513 -0.053 RESID 26 (L): CA 55.300 55.300 54.516 0.784 RESID 26 (L): CB 43.500 43.500 44.135 -0.635 RESID 26 (L): H 8.480 8.480 8.265 0.215 RESID 27 (E): N 125.300 125.300 126.376 -1.076 RESID 27 (E): CA 55.300 55.300 54.962 0.338 RESID 27 (E): CB 32.400 32.400 30.860 1.540 RESID 27 (E): H 8.240 8.240 8.460 -0.220 RESID 28 (K): N 125.000 125.000 124.464 0.536 RESID 28 (K): HA 4.610 4.610 4.918 -0.308 RESID 28 (K): CA 54.500 54.500 54.644 -0.144 RESID 28 (K): CB 35.700 35.700 32.645 3.055 RESID 28 (K): H 8.810 8.810 8.589 0.221 RESID 29 (K): N 128.100 128.100 126.192 1.908 RESID 29 (K): HA 5.030 5.030 4.482 0.548 RESID 29 (K): CA 55.000 55.000 54.373 0.627 RESID 29 (K): CB 36.200 36.200 34.047 2.152 RESID 29 (K): H 8.850 8.850 8.701 0.149 RESID 30 (V): N 127.200 127.200 128.017 -0.817 RESID 30 (V): HA 3.660 3.660 3.982 -0.322 RESID 30 (V): CA 64.800 64.800 63.754 1.046 RESID 30 (V): CB 31.600 31.600 31.381 0.219 RESID 30 (V): H 9.170 9.170 8.843 0.327 RESID 31 (L): N 129.800 129.800 129.398 0.402 RESID 31 (L): HA 4.440 4.440 4.518 -0.078 RESID 31 (L): CA 56.000 56.000 55.673 0.327 RESID 31 (L): CB 41.800 41.800 42.853 -1.053 RESID 31 (L): H 9.020 9.020 8.584 0.436 RESID 32 (T): N 115.700 115.700 115.505 0.195 RESID 32 (T): CA 59.300 59.300 60.385 -1.085 RESID 32 (T): CB 72.500 72.500 70.645 1.855 RESID 32 (T): H 8.220 8.220 8.149 0.071 RESID 33 (P): HA 4.290 4.290 4.489 -0.199 RESID 33 (P): CA 63.000 63.000 62.798 0.202 RESID 33 (P): CB 32.400 32.400 31.884 0.516 RESID 34 (G): N 109.400 109.400 112.688 -3.288 RESID 34 (G): CA 44.200 44.200 43.513 0.687 RESID 34 (G): H 9.010 9.010 8.541 0.469 RESID 35 (D): N 119.400 119.400 119.664 -0.264 RESID 35 (D): HA 4.330 4.330 4.345 -0.015 RESID 35 (D): CA 54.700 54.700 56.680 -1.980 RESID 35 (D): CB 39.400 39.400 41.170 -1.770 RESID 35 (D): H 8.370 8.370 8.189 0.181 RESID 36 (G): N 107.900 107.900 106.857 1.043 RESID 36 (G): CA 46.000 46.000 45.472 0.528 RESID 36 (G): H 8.750 8.750 8.007 0.743 RESID 37 (V): N 116.200 116.200 117.192 -0.992 RESID 37 (V): HA 4.500 4.500 4.491 0.009 RESID 37 (V): CA 62.500 62.500 62.321 0.179 RESID 37 (V): CB 35.900 35.900 32.971 2.929 RESID 37 (V): H 8.590 8.590 7.911 0.679 RESID 38 (T): N 126.400 126.400 120.909 5.491 RESID 38 (T): HA 4.210 4.210 4.521 -0.311 RESID 38 (T): CA 63.300 63.300 62.344 0.956 RESID 38 (T): CB 65.800 65.800 69.531 -3.731 RESID 38 (T): H 10.650 10.650 8.387 2.263 RESID 39 (K): N 127.000 127.000 127.713 -0.713 RESID 39 (K): CA 53.400 53.400 53.728 -0.328 RESID 39 (K): CB 33.200 33.200 33.303 -0.103 RESID 39 (K): H 8.390 8.390 8.521 -0.131 RESID 40 (P): CA 62.200 62.200 62.778 -0.578 RESID 40 (P): CB 33.300 33.300 32.801 0.499 RESID 41 (Q): N 120.900 120.900 117.301 3.599 RESID 41 (Q): HA 4.460 4.460 4.566 -0.106 RESID 41 (Q): CA 53.700 53.700 53.950 -0.250 RESID 41 (Q): CB 31.500 31.500 30.836 0.664 RESID 41 (Q): H 8.750 8.750 8.041 0.709 RESID 42 (A): N 125.700 125.700 121.553 4.147 RESID 42 (A): HA 3.780 3.780 4.196 -0.416 RESID 42 (A): CA 53.400 53.400 52.039 1.361 RESID 42 (A): CB 17.800 17.800 19.018 -1.218 RESID 42 (A): H 8.550 8.550 8.303 0.247 RESID 43 (G): N 109.700 109.700 108.643 1.057 RESID 43 (G): CA 45.200 45.200 45.177 0.023 RESID 43 (G): H 8.970 8.970 8.711 0.259 RESID 44 (K): N 120.300 120.300 120.432 -0.132 RESID 44 (K): HA 4.670 4.670 4.549 0.121 RESID 44 (K): CA 53.800 53.800 53.855 -0.055 RESID 44 (K): CB 34.100 34.100 34.798 -0.698 RESID 44 (K): H 7.920 7.920 7.403 0.517 RESID 45 (K): N 120.800 120.800 126.843 -6.043 RESID 45 (K): HA 4.520 4.520 4.291 0.229 RESID 45 (K): CA 56.300 56.300 56.115 0.185 RESID 45 (K): CB 32.900 32.900 31.590 1.310 RESID 45 (K): H 8.340 8.340 8.556 -0.216 RESID 46 (V): N 117.600 117.600 123.353 -5.753 RESID 46 (V): HA 4.560 4.560 4.471 0.089 RESID 46 (V): CA 58.900 58.900 58.891 0.009 RESID 46 (V): CB 33.900 33.900 34.137 -0.237 RESID 46 (V): H 8.560 8.560 8.687 -0.127 RESID 47 (T): N 115.600 115.600 121.625 -6.025 RESID 47 (T): HA 5.100 5.100 4.893 0.207 RESID 47 (T): CA 61.600 61.600 62.648 -1.048 RESID 47 (T): CB 69.800 69.800 68.528 1.272 RESID 47 (T): H 8.130 8.130 8.527 -0.397 RESID 48 (V): N 118.100 118.100 121.541 -3.441 RESID 48 (V): HA 5.790 5.790 5.314 0.476 RESID 48 (V): CA 58.000 58.000 59.073 -1.073 RESID 48 (V): CB 35.500 35.500 35.588 -0.088 RESID 48 (V): H 9.740 9.740 9.181 0.559 RESID 49 (H): N 119.000 119.000 118.692 0.308 RESID 49 (H): HA 5.810 5.810 5.181 0.629 RESID 49 (H): CA 54.600 54.600 53.987 0.613 RESID 49 (H): CB 35.600 35.600 33.806 1.794 RESID 49 (H): H 8.630 8.630 8.554 0.076 RESID 50 (Y): N 116.800 116.800 123.142 -6.342 RESID 50 (Y): HA 6.230 6.230 5.367 0.863 RESID 50 (Y): CA 56.000 56.000 56.329 -0.329 RESID 50 (Y): CB 43.500 43.500 41.758 1.742 RESID 50 (Y): H 9.870 9.870 9.404 0.466 RESID 51 (D): N 120.400 120.400 120.039 0.361 RESID 51 (D): HA 4.950 4.950 4.889 0.061 RESID 51 (D): CA 54.400 54.400 53.409 0.991 RESID 51 (D): CB 44.900 44.900 45.970 -1.070 RESID 51 (D): H 8.840 8.840 8.658 0.182 RESID 52 (G): N 112.500 112.500 107.825 4.675 RESID 52 (G): CA 45.300 45.300 43.514 1.786 RESID 52 (G): H 9.130 9.130 7.849 1.281 RESID 53 (R): N 125.200 125.200 124.880 0.320 RESID 53 (R): HA 5.030 5.030 4.756 0.274 RESID 53 (R): CA 53.900 53.900 54.357 -0.457 RESID 53 (R): CB 34.800 34.800 34.435 0.365 RESID 53 (R): H 9.370 9.370 8.741 0.629 RESID 54 (F): N 119.400 119.400 123.453 -4.053 RESID 54 (F): HA 4.240 4.240 4.936 -0.696 RESID 54 (F): CA 57.300 57.300 56.621 0.679 RESID 54 (F): CB 37.700 37.700 38.646 -0.946 RESID 54 (F): H 8.770 8.770 9.006 -0.236 RESID 55 (P): HA 4.280 4.280 4.296 -0.016 RESID 55 (P): CA 65.700 65.700 64.822 0.878 RESID 55 (P): CB 31.800 31.800 31.421 0.379 RESID 56 (D): N 113.600 113.600 117.050 -3.450 RESID 56 (D): HA 4.470 4.470 4.585 -0.115 RESID 56 (D): CA 53.900 53.900 54.300 -0.400 RESID 56 (D): CB 39.800 39.800 40.646 -0.846 RESID 56 (D): H 7.780 7.780 8.195 -0.415 RESID 57 (G): N 108.700 108.700 108.481 0.219 RESID 57 (G): CA 44.900 44.900 44.965 -0.065 RESID 57 (G): H 8.440 8.440 7.990 0.450 RESID 58 (K): N 122.800 122.800 123.268 -0.468 RESID 58 (K): HA 4.250 4.250 4.398 -0.148 RESID 58 (K): CA 57.500 57.500 56.356 1.144 RESID 58 (K): CB 32.600 32.600 32.822 -0.222 RESID 58 (K): H 8.230 8.230 8.069 0.161 RESID 59 (Q): N 125.800 125.800 125.195 0.605 RESID 59 (Q): HA 4.450 4.450 4.402 0.048 RESID 59 (Q): CA 56.300 56.300 55.961 0.340 RESID 59 (Q): CB 30.900 30.900 29.230 1.670 RESID 59 (Q): H 8.810 8.810 8.676 0.134 RESID 60 (F): N 121.200 121.200 119.851 1.349 RESID 60 (F): HA 5.100 5.100 4.792 0.308 RESID 60 (F): CA 56.500 56.500 58.040 -1.540 RESID 60 (F): CB 40.900 40.900 39.777 1.123 RESID 60 (F): H 8.340 8.340 7.873 0.467 RESID 61 (D): N 119.100 119.100 119.645 -0.545 RESID 61 (D): CA 54.700 54.700 53.951 0.749 RESID 61 (D): CB 44.200 44.200 43.529 0.671 RESID 61 (D): H 7.030 7.030 7.049 -0.019 RESID 62 (S): N 117.400 117.400 118.945 -1.545 RESID 62 (S): CA 57.000 57.000 57.610 -0.610 RESID 62 (S): CB 64.800 64.800 65.027 -0.227 RESID 62 (S): H 8.100 8.100 8.437 -0.337 RESID 63 (S): N 123.600 123.600 122.463 1.137 RESID 63 (S): HA 4.200 4.200 4.319 -0.119 RESID 63 (S): CA 61.300 61.300 62.181 -0.881 RESID 63 (S): CB 61.300 61.300 63.686 -2.386 RESID 63 (S): H 8.070 8.070 8.854 -0.784 RESID 64 (R): N 124.000 124.000 120.764 3.236 RESID 64 (R): HA 3.620 3.620 3.866 -0.246 RESID 64 (R): CA 59.300 59.300 59.507 -0.207 RESID 64 (R): CB 28.800 28.800 29.944 -1.144 RESID 64 (R): H 8.810 8.810 8.683 0.127 RESID 65 (S): N 114.600 114.600 113.749 0.851 RESID 65 (S): HA 4.190 4.190 4.328 -0.138 RESID 65 (S): CA 60.700 60.700 59.932 0.768 RESID 65 (S): CB 62.700 62.700 62.688 0.012 RESID 65 (S): H 7.800 7.800 8.452 -0.652 RESID 66 (R): N 118.000 118.000 118.918 -0.918 RESID 66 (R): HA 4.420 4.420 4.316 0.104 RESID 66 (R): CA 57.100 57.100 56.241 0.859 RESID 66 (R): CB 31.500 31.500 30.640 0.860 RESID 66 (R): H 7.110 7.110 7.256 -0.146 RESID 67 (G): N 106.700 106.700 107.253 -0.553 RESID 67 (G): CA 45.800 45.800 45.157 0.643 RESID 67 (G): H 7.800 7.800 7.698 0.102 RESID 68 (K): N 117.600 117.600 121.603 -4.003 RESID 68 (K): HA 5.010 5.010 4.683 0.327 RESID 68 (K): CA 53.100 53.100 52.332 0.768 RESID 68 (K): CB 34.900 34.900 33.487 1.413 RESID 68 (K): H 7.440 7.440 7.441 -0.001 RESID 69 (P): HA 4.060 4.060 4.278 -0.218 RESID 69 (P): CA 62.700 62.700 61.925 0.775 RESID 69 (P): CB 32.300 32.300 32.374 -0.074 RESID 70 (F): N 123.200 123.200 116.353 6.847 RESID 70 (F): HA 5.040 5.040 4.945 0.095 RESID 70 (F): CA 57.100 57.100 57.238 -0.138 RESID 70 (F): CB 42.900 42.900 44.013 -1.113 RESID 70 (F): H 9.180 9.180 8.867 0.313 RESID 71 (Q): N 126.000 126.000 118.430 7.570 RESID 71 (Q): HA 5.750 5.750 5.555 0.195 RESID 71 (Q): CA 53.300 53.300 54.979 -1.679 RESID 71 (Q): CB 32.900 32.900 32.586 0.314 RESID 71 (Q): H 8.020 8.020 8.611 -0.591 RESID 72 (F): N 116.800 116.800 119.314 -2.514 RESID 72 (F): HA 4.700 4.700 5.223 -0.523 RESID 72 (F): CA 55.500 55.500 56.519 -1.019 RESID 72 (F): CB 40.900 40.900 41.578 -0.678 RESID 72 (F): H 8.110 8.110 9.172 -1.062 RESID 73 (T): N 118.800 118.800 118.193 0.607 RESID 73 (T): HA 3.960 3.960 4.537 -0.577 RESID 73 (T): CA 62.600 62.600 62.852 -0.252 RESID 73 (T): CB 67.500 67.500 68.608 -1.108 RESID 73 (T): H 9.080 9.080 9.064 0.016 RESID 74 (L): N 132.500 132.500 128.748 3.752 RESID 74 (L): HA 4.140 4.140 4.063 0.077 RESID 74 (L): CA 56.800 56.800 55.665 1.135 RESID 74 (L): CB 41.800 41.800 42.563 -0.763 RESID 74 (L): H 8.220 8.220 8.473 -0.253 RESID 75 (G): N 118.100 118.100 114.357 3.743 RESID 75 (G): CA 46.200 46.200 45.534 0.666 RESID 75 (G): H 9.850 9.850 9.373 0.477 RESID 76 (A): N 120.600 120.600 121.108 -0.508 RESID 76 (A): HA 4.500 4.500 4.727 -0.227 RESID 76 (A): CA 51.900 51.900 51.099 0.801 RESID 76 (A): CB 20.200 20.200 21.382 -1.182 RESID 76 (A): H 7.550 7.550 7.414 0.136 RESID 77 (G): N 110.500 110.500 107.658 2.842 RESID 77 (G): CA 46.400 46.400 45.601 0.799 RESID 77 (G): H 8.790 8.790 8.722 0.068 RESID 78 (E): N 119.400 119.400 120.505 -1.105 RESID 78 (E): HA 4.150 4.150 4.464 -0.314 RESID 78 (E): CA 57.200 57.200 56.518 0.682 RESID 78 (E): CB 30.900 30.900 31.199 -0.299 RESID 78 (E): H 9.240 9.240 8.405 0.835 RESID 79 (V): N 108.600 108.600 115.200 -6.600 RESID 79 (V): HA 4.220 4.220 4.490 -0.270 RESID 79 (V): CA 57.300 57.300 60.202 -2.902 RESID 79 (V): CB 35.400 35.400 34.298 1.101 RESID 79 (V): H 6.760 6.760 7.509 -0.749 RESID 80 (I): N 111.800 111.800 116.013 -4.213 RESID 80 (I): HA 3.800 3.800 4.085 -0.285 RESID 80 (I): CA 61.800 61.800 60.957 0.843 RESID 80 (I): CB 38.000 38.000 38.512 -0.512 RESID 80 (I): H 7.300 7.300 8.000 -0.700 RESID 81 (K): N 124.700 124.700 124.419 0.281 RESID 81 (K): HA 4.160 4.160 4.008 0.152 RESID 81 (K): CA 59.700 59.700 58.453 1.247 RESID 81 (K): CB 32.800 32.800 31.314 1.486 RESID 81 (K): H 8.880 8.880 8.734 0.146 RESID 82 (G): N 101.700 101.700 108.088 -6.388 RESID 82 (G): CA 47.300 47.300 47.067 0.233 RESID 82 (G): H 9.580 9.580 7.732 1.848 RESID 83 (W): N 119.300 119.300 121.794 -2.494 RESID 83 (W): HA 4.010 4.010 4.349 -0.339 RESID 83 (W): CA 59.300 59.300 57.611 1.688 RESID 83 (W): CB 29.100 29.100 28.448 0.652 RESID 83 (W): H 7.450 7.450 7.154 0.296 RESID 84 (D): N 120.900 120.900 119.979 0.921 RESID 84 (D): HA 4.000 4.000 4.396 -0.396 RESID 84 (D): CA 58.200 58.200 58.099 0.101 RESID 84 (D): CB 41.000 41.000 40.922 0.078 RESID 84 (D): H 7.120 7.120 8.429 -1.309 RESID 85 (Q): N 114.500 114.500 118.522 -4.022 RESID 85 (Q): HA 4.000 4.000 4.005 -0.005 RESID 85 (Q): CA 58.200 58.200 58.211 -0.010 RESID 85 (Q): CB 28.900 28.900 28.796 0.104 RESID 85 (Q): H 8.360 8.360 7.912 0.448 RESID 86 (G): N 106.300 106.300 107.817 -1.517 RESID 86 (G): CA 47.700 47.700 46.776 0.924 RESID 86 (G): H 7.960 7.960 7.855 0.105 RESID 87 (V): N 125.300 125.300 118.276 7.024 RESID 87 (V): HA 3.630 3.630 4.019 -0.389 RESID 87 (V): CA 66.400 66.400 64.297 2.103 RESID 87 (V): CB 30.300 30.300 31.675 -1.375 RESID 87 (V): H 9.090 9.090 7.946 1.144 RESID 88 (A): N 116.500 116.500 122.435 -5.935 RESID 88 (A): HA 3.990 3.990 4.062 -0.072 RESID 88 (A): CA 54.300 54.300 55.039 -0.739 RESID 88 (A): CB 18.600 18.600 18.219 0.381 RESID 88 (A): H 6.750 6.750 8.030 -1.280 RESID 89 (T): N 105.500 105.500 111.587 -6.087 RESID 89 (T): HA 4.520 4.520 4.369 0.151 RESID 89 (T): CA 62.300 62.300 62.703 -0.404 RESID 89 (T): CB 71.100 71.100 68.679 2.421 RESID 89 (T): H 7.400 7.400 7.974 -0.574 RESID 90 (M): N 122.400 122.400 118.224 4.176 RESID 90 (M): CA 56.200 56.200 54.603 1.597 RESID 90 (M): CB 36.800 36.800 35.824 0.976 RESID 90 (M): H 7.550 7.550 7.390 0.160 RESID 91 (T): N 105.200 105.200 109.109 -3.909 RESID 91 (T): HA 5.120 5.120 4.604 0.516 RESID 91 (T): CA 59.800 59.800 59.724 0.076 RESID 91 (T): CB 71.900 71.900 71.956 -0.055 RESID 91 (T): H 7.350 7.350 8.422 -1.072 RESID 92 (L): N 121.200 121.200 122.068 -0.868 RESID 92 (L): HA 3.600 3.600 3.950 -0.350 RESID 92 (L): CA 58.100 58.100 55.841 2.259 RESID 92 (L): CB 43.400 43.400 42.005 1.395 RESID 92 (L): H 8.180 8.180 8.435 -0.255 RESID 93 (G): N 115.800 115.800 113.753 2.047 RESID 93 (G): CA 44.700 44.700 45.421 -0.721 RESID 93 (G): H 8.490 8.490 8.833 -0.343 RESID 94 (E): N 123.700 123.700 119.313 4.387 RESID 94 (E): HA 4.290 4.290 4.969 -0.679 RESID 94 (E): CA 56.100 56.100 54.545 1.554 RESID 94 (E): CB 33.500 33.500 34.092 -0.592 RESID 94 (E): H 8.650 8.650 7.649 1.001 RESID 95 (K): N 124.200 124.200 123.865 0.335 RESID 95 (K): HA 5.560 5.560 5.149 0.411 RESID 95 (K): CA 54.600 54.600 55.030 -0.430 RESID 95 (K): CB 35.300 35.300 36.650 -1.350 RESID 95 (K): H 8.950 8.950 8.755 0.195 RESID 96 (A): N 129.100 129.100 127.927 1.173 RESID 96 (A): HA 4.990 4.990 5.350 -0.360 RESID 96 (A): CA 50.500 50.500 50.319 0.180 RESID 96 (A): CB 23.900 23.900 23.260 0.640 RESID 96 (A): H 9.530 9.530 9.227 0.303 RESID 97 (L): N 122.200 122.200 122.652 -0.452 RESID 97 (L): HA 5.180 5.180 4.715 0.465 RESID 97 (L): CA 53.000 53.000 54.217 -1.217 RESID 97 (L): CB 45.800 45.800 43.080 2.720 RESID 97 (L): H 9.100 9.100 8.841 0.259 RESID 98 (F): N 125.800 125.800 129.499 -3.699 RESID 98 (F): HA 5.700 5.700 5.326 0.374 RESID 98 (F): CA 56.500 56.500 55.966 0.534 RESID 98 (F): CB 42.300 42.300 42.574 -0.274 RESID 98 (F): H 9.940 9.940 9.303 0.637 RESID 99 (T): N 121.600 121.600 125.999 -4.399 RESID 99 (T): CA 63.500 63.500 62.928 0.572 RESID 99 (T): CB 68.600 68.600 68.692 -0.092 RESID 99 (T): H 9.100 9.100 8.612 0.488 RESID 100 (I): N 127.400 127.400 129.365 -1.965 RESID 100 (I): CA 58.700 58.700 57.351 1.349 RESID 100 (I): CB 39.400 39.400 36.985 2.415 RESID 100 (I): H 9.880 9.880 9.060 0.820 RESID 101 (P): CA 62.200 62.200 62.519 -0.319 RESID 101 (P): CB 32.500 32.500 31.767 0.733 RESID 102 (Y): N 118.100 118.100 121.275 -3.175 RESID 102 (Y): HA 4.470 4.470 4.030 0.440 RESID 102 (Y): CA 61.100 61.100 60.698 0.402 RESID 102 (Y): CB 37.000 37.000 37.199 -0.199 RESID 102 (Y): H 8.450 8.450 8.498 -0.048 RESID 103 (Q): N 123.800 123.800 116.236 7.564 RESID 103 (Q): HA 4.050 4.050 3.914 0.136 RESID 103 (Q): CA 59.500 59.500 57.289 2.211 RESID 103 (Q): CB 27.300 27.300 28.203 -0.903 RESID 103 (Q): H 9.080 9.080 7.486 1.594 RESID 104 (L): N 116.800 116.800 118.391 -1.591 RESID 104 (L): HA 4.520 4.520 4.322 0.198 RESID 104 (L): CA 53.100 53.100 53.873 -0.773 RESID 104 (L): CB 43.400 43.400 41.640 1.760 RESID 104 (L): H 7.790 7.790 7.457 0.333 RESID 105 (A): N 125.400 125.400 120.574 4.826 RESID 105 (A): HA 4.470 4.470 4.328 0.142 RESID 105 (A): CA 51.000 51.000 51.669 -0.669 RESID 105 (A): CB 18.900 18.900 20.045 -1.145 RESID 105 (A): H 7.780 7.780 7.158 0.622 RESID 106 (Y): N 122.000 122.000 117.019 4.981 RESID 106 (Y): HA 4.610 4.610 4.453 0.157 RESID 106 (Y): CA 59.300 59.300 58.668 0.632 RESID 106 (Y): CB 37.400 37.400 38.056 -0.656 RESID 106 (Y): H 9.430 9.430 8.387 1.043 RESID 107 (G): N 105.500 105.500 108.969 -3.469 RESID 107 (G): CA 46.500 46.500 46.546 -0.046 RESID 107 (G): H 8.490 8.490 8.202 0.288 RESID 108 (E): HA 3.510 3.510 4.221 -0.711 RESID 108 (E): CA 59.500 59.500 59.298 0.202 RESID 108 (E): CB 29.600 29.600 29.819 -0.219 RESID 109 (R): N 115.900 115.900 116.333 -0.433 RESID 109 (R): HA 4.180 4.180 4.333 -0.153 RESID 109 (R): CA 57.400 57.400 56.085 1.315 RESID 109 (R): CB 30.700 30.700 30.602 0.098 RESID 109 (R): H 8.840 8.840 7.954 0.886 RESID 110 (G): N 130.700 130.700 109.277 21.423 RESID 110 (G): CA 44.800 44.800 47.103 -2.303 RESID 110 (G): H 7.140 7.140 8.340 -1.200 RESID 111 (Y): N 119.700 119.700 117.389 2.311 RESID 111 (Y): CA 54.500 54.500 59.875 -5.375 RESID 111 (Y): CB 38.600 38.600 36.422 2.178 RESID 111 (Y): H 8.570 8.570 8.032 0.538 RESID 113 (P): CA 63.800 63.800 64.492 -0.692 RESID 113 (P): CB 34.300 34.300 31.779 2.521 RESID 114 (V): N 122.900 122.900 117.385 5.515 RESID 114 (V): HA 3.850 3.850 3.889 -0.039 RESID 114 (V): CA 65.600 65.600 64.230 1.370 RESID 114 (V): CB 33.000 33.000 31.923 1.077 RESID 114 (V): H 7.870 7.870 7.807 0.063 RESID 115 (I): N 118.100 118.100 120.785 -2.685 RESID 115 (I): CA 56.300 56.300 57.053 -0.753 RESID 115 (I): CB 37.700 37.700 38.014 -0.314 RESID 115 (I): H 7.550 7.550 7.777 -0.227 RESID 117 (P): HA 3.620 3.620 4.277 -0.657 RESID 117 (P): CA 63.400 63.400 63.017 0.383 RESID 117 (P): CB 32.800 32.800 32.388 0.412 RESID 118 (K): N 115.100 115.100 116.552 -1.452 RESID 118 (K): HA 2.580 2.580 3.757 -1.177 RESID 118 (K): CA 57.900 57.900 57.173 0.727 RESID 118 (K): CB 29.700 29.700 30.153 -0.453 RESID 118 (K): H 7.330 7.330 8.331 -1.001 RESID 119 (A): N 121.900 121.900 120.717 1.183 RESID 119 (A): HA 4.450 4.450 4.387 0.063 RESID 119 (A): CA 52.700 52.700 51.654 1.046 RESID 119 (A): CB 20.100 20.100 20.637 -0.537 RESID 119 (A): H 7.900 7.900 7.892 0.008 RESID 120 (T): N 121.800 121.800 119.718 2.082 RESID 120 (T): CA 63.100 63.100 63.240 -0.140 RESID 120 (T): CB 69.800 69.800 69.504 0.296 RESID 120 (T): H 8.170 8.170 8.411 -0.241 RESID 121 (L): N 124.200 124.200 127.675 -3.475 RESID 121 (L): CA 53.100 53.100 52.586 0.514 RESID 121 (L): CB 46.300 46.300 46.204 0.096 RESID 121 (L): H 8.640 8.640 9.031 -0.391 RESID 122 (V): N 122.200 122.200 123.479 -1.279 RESID 122 (V): HA 5.290 5.290 4.311 0.980 RESID 122 (V): CA 60.700 60.700 61.795 -1.095 RESID 122 (V): CB 33.300 33.300 31.591 1.708 RESID 122 (V): H 8.860 8.860 8.635 0.225 RESID 123 (F): N 122.900 122.900 127.757 -4.857 RESID 123 (F): HA 5.400 5.400 5.258 0.142 RESID 123 (F): CA 55.400 55.400 56.292 -0.892 RESID 123 (F): CB 44.000 44.000 41.831 2.169 RESID 123 (F): H 9.620 9.620 9.363 0.257 RESID 124 (E): N 125.500 125.500 125.864 -0.364 RESID 124 (E): HA 5.900 5.900 4.766 1.134 RESID 124 (E): CA 55.600 55.600 56.283 -0.683 RESID 124 (E): CB 31.800 31.800 29.845 1.955 RESID 124 (E): H 9.180 9.180 9.050 0.130 RESID 125 (V): N 128.100 128.100 120.732 7.368 RESID 125 (V): CA 61.300 61.300 59.316 1.984 RESID 125 (V): CB 35.800 35.800 34.046 1.754 RESID 125 (V): H 9.600 9.600 8.898 0.702 RESID 126 (E): N 128.500 128.500 124.825 3.675 RESID 126 (E): HA 5.630 5.630 5.009 0.621 RESID 126 (E): CA 53.500 53.500 54.702 -1.202 RESID 126 (E): CB 34.000 34.000 34.125 -0.125 RESID 126 (E): H 9.420 9.420 8.673 0.747 RESID 127 (L): N 127.900 127.900 128.483 -0.583 RESID 127 (L): CA 55.100 55.100 53.772 1.328 RESID 127 (L): CB 41.400 41.400 42.042 -0.642 RESID 127 (L): H 8.720 8.720 8.992 -0.272 RESID 128 (L): N 128.700 128.700 128.166 0.534 RESID 128 (L): HA 4.400 4.400 4.435 -0.035 RESID 128 (L): CA 55.900 55.900 55.587 0.312 RESID 128 (L): CB 43.700 43.700 42.148 1.552 RESID 128 (L): H 8.690 8.690 8.845 -0.155 RESID 129 (A): N 118.600 118.600 116.782 1.818 RESID 129 (A): HA 4.460 4.460 4.461 -0.001 RESID 129 (A): CA 52.800 52.800 51.532 1.268 RESID 129 (A): CB 21.100 21.100 21.235 -0.135 RESID 129 (A): H 7.810 7.810 7.783 0.027 N HA C CA CB H RESID 9 (M): 2.458 -0.393 ----- 0.781 -2.678 0.619 RESID 10 (G): 1.049 ----- ----- 0.890 ----- 0.037 RESID 11 (T): -0.985 -0.058 ----- 0.702 1.087 -0.072 RESID 12 (L): 2.454 -0.080 ----- 0.076 0.397 0.638 RESID 13 (E): -3.200 -0.128 ----- 0.959 -0.439 -0.050 RESID 14 (A): 2.119 -0.168 ----- 1.125 -0.981 0.353 RESID 15 (Q): -0.921 -0.026 ----- 0.055 0.207 0.163 RESID 16 (T): -2.692 ----- ----- 0.184 0.325 -0.078 RESID 17 (Q): 0.722 -0.284 ----- 0.172 0.083 -0.531 RESID 18 (G): -1.185 ----- ----- -0.010 ----- -0.124 RESID 19 (P): ----- -0.228 ----- 1.282 1.482 ----- RESID 20 (G): -0.557 ----- ----- 0.564 ----- 0.379 RESID 21 (S): -7.936 ----- ----- 4.646 7.522 -4.453 RESID 22 (M): 1.034 ----- ----- 0.393 -0.903 0.270 RESID 23 (S): 3.445 -0.397 ----- 1.093 -1.862 0.792 RESID 24 (A): 0.826 -0.109 ----- 0.032 1.149 -0.293 RESID 25 (Q): -4.292 0.126 ----- -1.090 1.081 0.205 RESID 26 (L): -0.591 -0.053 ----- 0.784 -0.635 0.215 RESID 27 (E): -1.076 ----- ----- 0.338 1.540 -0.220 RESID 28 (K): 0.536 -0.308 ----- -0.144 3.055 0.221 RESID 29 (K): 1.908 0.548 ----- 0.627 2.152 0.149 RESID 30 (V): -0.817 -0.322 ----- 1.046 0.219 0.327 RESID 31 (L): 0.402 -0.078 ----- 0.327 -1.053 0.436 RESID 32 (T): 0.195 ----- ----- -1.085 1.855 0.071 RESID 33 (P): ----- -0.199 ----- 0.202 0.516 ----- RESID 34 (G): -3.288 ----- ----- 0.687 ----- 0.469 RESID 35 (D): -0.264 -0.015 ----- -1.980 -1.770 0.181 RESID 36 (G): 1.043 ----- ----- 0.528 ----- 0.743 RESID 37 (V): -0.992 0.009 ----- 0.179 2.929 0.679 RESID 38 (T): 5.491 -0.311 ----- 0.956 -3.731 2.263 RESID 39 (K): -0.713 ----- ----- -0.328 -0.103 -0.131 RESID 40 (P): ----- ----- ----- -0.578 0.499 ----- RESID 41 (Q): 3.599 -0.106 ----- -0.250 0.664 0.709 RESID 42 (A): 4.147 -0.416 ----- 1.361 -1.218 0.247 RESID 43 (G): 1.057 ----- ----- 0.023 ----- 0.259 RESID 44 (K): -0.132 0.121 ----- -0.055 -0.698 0.517 RESID 45 (K): -6.043 0.229 ----- 0.185 1.310 -0.216 RESID 46 (V): -5.753 0.089 ----- 0.009 -0.237 -0.127 RESID 47 (T): -6.025 0.207 ----- -1.048 1.272 -0.397 RESID 48 (V): -3.441 0.476 ----- -1.073 -0.088 0.559 RESID 49 (H): 0.308 0.629 ----- 0.613 1.794 0.076 RESID 50 (Y): -6.342 0.863 ----- -0.329 1.742 0.466 RESID 51 (D): 0.361 0.061 ----- 0.991 -1.070 0.182 RESID 52 (G): 4.675 ----- ----- 1.786 ----- 1.281 RESID 53 (R): 0.320 0.274 ----- -0.457 0.365 0.629 RESID 54 (F): -4.053 -0.696 ----- 0.679 -0.946 -0.236 RESID 55 (P): ----- -0.016 ----- 0.878 0.379 ----- RESID 56 (D): -3.450 -0.115 ----- -0.400 -0.846 -0.415 RESID 57 (G): 0.219 ----- ----- -0.065 ----- 0.450 RESID 58 (K): -0.468 -0.148 ----- 1.144 -0.222 0.161 RESID 59 (Q): 0.605 0.048 ----- 0.340 1.670 0.134 RESID 60 (F): 1.349 0.308 ----- -1.540 1.123 0.467 RESID 61 (D): -0.545 ----- ----- 0.749 0.671 -0.019 RESID 62 (S): -1.545 ----- ----- -0.610 -0.227 -0.337 RESID 63 (S): 1.137 -0.119 ----- -0.881 -2.386 -0.784 RESID 64 (R): 3.236 -0.246 ----- -0.207 -1.144 0.127 RESID 65 (S): 0.851 -0.138 ----- 0.768 0.012 -0.652 RESID 66 (R): -0.918 0.104 ----- 0.859 0.860 -0.146 RESID 67 (G): -0.553 ----- ----- 0.643 ----- 0.102 RESID 68 (K): -4.003 0.327 ----- 0.768 1.413 -0.001 RESID 69 (P): ----- -0.218 ----- 0.775 -0.074 ----- RESID 70 (F): 6.847 0.095 ----- -0.138 -1.113 0.313 RESID 71 (Q): 7.570 0.195 ----- -1.679 0.314 -0.591 RESID 72 (F): -2.514 -0.523 ----- -1.019 -0.678 -1.062 RESID 73 (T): 0.607 -0.577 ----- -0.252 -1.108 0.016 RESID 74 (L): 3.752 0.077 ----- 1.135 -0.763 -0.253 RESID 75 (G): 3.743 ----- ----- 0.666 ----- 0.477 RESID 76 (A): -0.508 -0.227 ----- 0.801 -1.182 0.136 RESID 77 (G): 2.842 ----- ----- 0.799 ----- 0.068 RESID 78 (E): -1.105 -0.314 ----- 0.682 -0.299 0.835 RESID 79 (V): -6.600 -0.270 ----- -2.902 1.101 -0.749 RESID 80 (I): -4.213 -0.285 ----- 0.843 -0.512 -0.700 RESID 81 (K): 0.281 0.152 ----- 1.247 1.486 0.146 RESID 82 (G): -6.388 ----- ----- 0.233 ----- 1.848 RESID 83 (W): -2.494 -0.339 ----- 1.688 0.652 0.296 RESID 84 (D): 0.921 -0.396 ----- 0.101 0.078 -1.309 RESID 85 (Q): -4.022 -0.005 ----- -0.010 0.104 0.448 RESID 86 (G): -1.517 ----- ----- 0.924 ----- 0.105 RESID 87 (V): 7.024 -0.389 ----- 2.103 -1.375 1.144 RESID 88 (A): -5.935 -0.072 ----- -0.739 0.381 -1.280 RESID 89 (T): -6.087 0.151 ----- -0.404 2.421 -0.574 RESID 90 (M): 4.176 ----- ----- 1.597 0.976 0.160 RESID 91 (T): -3.909 0.516 ----- 0.076 -0.055 -1.072 RESID 92 (L): -0.868 -0.350 ----- 2.259 1.395 -0.255 RESID 93 (G): 2.047 ----- ----- -0.721 ----- -0.343 RESID 94 (E): 4.387 -0.679 ----- 1.554 -0.592 1.001 RESID 95 (K): 0.335 0.411 ----- -0.430 -1.350 0.195 RESID 96 (A): 1.173 -0.360 ----- 0.180 0.640 0.303 RESID 97 (L): -0.452 0.465 ----- -1.217 2.720 0.259 RESID 98 (F): -3.699 0.374 ----- 0.534 -0.274 0.637 RESID 99 (T): -4.399 ----- ----- 0.572 -0.092 0.488 RESID 100 (I): -1.965 ----- ----- 1.349 2.415 0.820 RESID 101 (P): ----- ----- ----- -0.319 0.733 ----- RESID 102 (Y): -3.175 0.440 ----- 0.402 -0.199 -0.048 RESID 103 (Q): 7.564 0.136 ----- 2.211 -0.903 1.594 RESID 104 (L): -1.591 0.198 ----- -0.773 1.760 0.333 RESID 105 (A): 4.826 0.142 ----- -0.669 -1.145 0.622 RESID 106 (Y): 4.981 0.157 ----- 0.632 -0.656 1.043 RESID 107 (G): -3.469 ----- ----- -0.046 ----- 0.288 RESID 108 (E): ----- -0.711 ----- 0.202 -0.219 ----- RESID 109 (R): -0.433 -0.153 ----- 1.315 0.098 0.886 RESID 110 (G): 21.423 ----- ----- -2.303 ----- -1.200 RESID 111 (Y): 2.311 ----- ----- -5.375 2.178 0.538 RESID 113 (P): ----- ----- ----- -0.692 2.521 ----- RESID 114 (V): 5.515 -0.039 ----- 1.370 1.077 0.063 RESID 115 (I): -2.685 ----- ----- -0.753 -0.314 -0.227 RESID 117 (P): ----- -0.657 ----- 0.383 0.412 ----- RESID 118 (K): -1.452 -1.177 ----- 0.727 -0.453 -1.001 RESID 119 (A): 1.183 0.063 ----- 1.046 -0.537 0.008 RESID 120 (T): 2.082 ----- ----- -0.140 0.296 -0.241 RESID 121 (L): -3.475 ----- ----- 0.514 0.096 -0.391 RESID 122 (V): -1.279 0.980 ----- -1.095 1.708 0.225 RESID 123 (F): -4.857 0.142 ----- -0.892 2.169 0.257 RESID 124 (E): -0.364 1.134 ----- -0.683 1.955 0.130 RESID 125 (V): 7.368 ----- ----- 1.984 1.754 0.702 RESID 126 (E): 3.675 0.621 ----- -1.202 -0.125 0.747 RESID 127 (L): -0.583 ----- ----- 1.328 -0.642 -0.272 RESID 128 (L): 0.534 -0.035 ----- 0.312 1.552 -0.155 RESID 129 (A): 1.818 -0.001 ----- 1.268 -0.135 0.027 DATA CS_STAT_INFO N RMS: 3.933 ppm Count: 110 Average Difference: -0.016 +/- 3.950 ppm DATA CS_STAT_INFO HA RMS: 0.414 ppm Count: 113 Average Difference: -0.030 +/- 0.415 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.183 ppm Count: 120 Average Difference: -0.206 +/- 1.170 ppm DATA CS_STAT_INFO CB RMS: 1.473 ppm Count: 104 Average Difference: -0.338 +/- 1.441 ppm DATA CS_STAT_INFO HN RMS: 0.739 ppm Count: 110 Average Difference: -0.107 +/- 0.735 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 8 (H): CA 54.700 54.700 55.834 -1.134 RESID 8 (H): CB 31.200 31.200 27.929 3.271 RESID 9 (M): N 120.000 120.000 123.151 -3.151 RESID 9 (M): HA 4.280 4.280 4.542 -0.262 RESID 9 (M): CA 55.500 55.500 54.586 0.914 RESID 9 (M): CB 32.500 32.500 35.310 -2.811 RESID 9 (M): H 8.110 8.110 7.651 0.459 RESID 10 (G): N 109.800 109.800 110.751 -0.951 RESID 10 (G): CA 45.300 45.300 44.625 0.675 RESID 10 (G): H 8.440 8.440 8.473 -0.033 RESID 11 (T): N 113.600 113.600 117.598 -3.998 RESID 11 (T): HA 4.330 4.330 4.089 0.241 RESID 11 (T): CA 62.000 62.000 61.988 0.012 RESID 11 (T): CB 69.900 69.900 68.927 0.973 RESID 11 (T): H 8.070 8.070 8.348 -0.278 RESID 12 (L): N 124.200 124.200 128.268 -4.068 RESID 12 (L): HA 4.320 4.320 4.398 -0.078 RESID 12 (L): CA 55.500 55.500 54.642 0.858 RESID 12 (L): CB 42.100 42.100 42.238 -0.138 RESID 12 (L): H 8.380 8.380 8.372 0.008 RESID 13 (E): N 121.600 121.600 127.031 -5.431 RESID 13 (E): HA 4.200 4.200 4.537 -0.337 RESID 13 (E): CA 56.900 56.900 55.614 1.286 RESID 13 (E): CB 30.000 30.000 29.938 0.062 RESID 13 (E): H 8.430 8.430 8.560 -0.130 RESID 14 (A): N 124.400 124.400 126.472 -2.072 RESID 14 (A): HA 4.270 4.270 4.670 -0.400 RESID 14 (A): CA 52.700 52.700 51.565 1.135 RESID 14 (A): CB 19.100 19.100 20.101 -1.001 RESID 14 (A): H 8.290 8.290 8.472 -0.182 RESID 15 (Q): N 119.100 119.100 121.660 -2.560 RESID 15 (Q): HA 4.390 4.390 4.476 -0.086 RESID 15 (Q): CA 56.000 56.000 55.824 0.176 RESID 15 (Q): CB 29.400 29.400 28.252 1.149 RESID 15 (Q): H 8.370 8.370 8.736 -0.366 RESID 16 (T): N 114.900 114.900 118.876 -3.976 RESID 16 (T): CA 62.100 62.100 61.952 0.148 RESID 16 (T): CB 69.800 69.800 70.361 -0.561 RESID 16 (T): H 8.200 8.200 8.349 -0.149 RESID 17 (Q): N 122.200 122.200 123.129 -0.929 RESID 17 (Q): HA 4.430 4.430 4.266 0.164 RESID 17 (Q): CA 55.600 55.600 56.056 -0.456 RESID 17 (Q): CB 29.700 29.700 28.884 0.816 RESID 17 (Q): H 8.420 8.420 8.576 -0.156 RESID 18 (G): N 110.100 110.100 107.335 2.765 RESID 18 (G): CA 44.600 44.600 44.134 0.466 RESID 18 (G): H 8.360 8.360 7.935 0.425 RESID 19 (P): HA 4.440 4.440 4.200 0.240 RESID 19 (P): CA 63.600 63.600 63.343 0.257 RESID 19 (P): CB 32.000 32.000 30.756 1.244 RESID 20 (G): N 109.400 109.400 112.102 -2.702 RESID 20 (G): CA 45.300 45.300 45.720 -0.420 RESID 20 (G): H 8.630 8.630 7.939 0.691 RESID 21 (S): N 115.400 115.400 121.477 -6.077 RESID 21 (S): CA 63.800 63.800 59.543 4.257 RESID 21 (S): CB 69.800 69.800 61.655 8.145 RESID 21 (S): H 4.180 4.180 8.485 -4.305 RESID 22 (M): N 121.900 121.900 121.786 0.114 RESID 22 (M): CA 55.500 55.500 54.236 1.264 RESID 22 (M): CB 32.800 32.800 36.595 -3.795 RESID 22 (M): H 8.440 8.440 7.830 0.610 RESID 23 (S): N 116.600 116.600 114.550 2.050 RESID 23 (S): HA 4.400 4.400 4.503 -0.103 RESID 23 (S): CA 58.300 58.300 57.486 0.814 RESID 23 (S): CB 63.700 63.700 63.872 -0.172 RESID 23 (S): H 8.290 8.290 8.238 0.052 RESID 24 (A): N 125.700 125.700 123.698 2.002 RESID 24 (A): HA 4.290 4.290 4.432 -0.142 RESID 24 (A): CA 52.100 52.100 52.160 -0.061 RESID 24 (A): CB 19.300 19.300 18.511 0.789 RESID 24 (A): H 8.200 8.200 8.509 -0.309 RESID 25 (Q): N 118.300 118.300 123.533 -5.233 RESID 25 (Q): HA 4.510 4.510 4.416 0.094 RESID 25 (Q): CA 54.200 54.200 55.319 -1.119 RESID 25 (Q): CB 31.300 31.300 30.402 0.898 RESID 25 (Q): H 8.280 8.280 8.143 0.137 RESID 26 (L): N 122.100 122.100 123.025 -0.925 RESID 26 (L): HA 4.460 4.460 4.539 -0.079 RESID 26 (L): CA 55.300 55.300 54.579 0.721 RESID 26 (L): CB 43.500 43.500 44.026 -0.526 RESID 26 (L): H 8.480 8.480 8.359 0.121 RESID 27 (E): N 125.300 125.300 126.402 -1.102 RESID 27 (E): CA 55.300 55.300 55.430 -0.130 RESID 27 (E): CB 32.400 32.400 33.353 -0.953 RESID 27 (E): H 8.240 8.240 8.327 -0.087 RESID 28 (K): N 125.000 125.000 123.204 1.796 RESID 28 (K): HA 4.610 4.610 5.036 -0.426 RESID 28 (K): CA 54.500 54.500 54.919 -0.419 RESID 28 (K): CB 35.700 35.700 33.379 2.321 RESID 28 (K): H 8.810 8.810 8.463 0.347 RESID 29 (K): N 128.100 128.100 126.347 1.753 RESID 29 (K): HA 5.030 5.030 4.513 0.517 RESID 29 (K): CA 55.000 55.000 54.807 0.193 RESID 29 (K): CB 36.200 36.200 34.810 1.389 RESID 29 (K): H 8.850 8.850 8.827 0.023 RESID 30 (V): N 127.200 127.200 128.100 -0.900 RESID 30 (V): HA 3.660 3.660 4.000 -0.340 RESID 30 (V): CA 64.800 64.800 63.566 1.234 RESID 30 (V): CB 31.600 31.600 31.573 0.027 RESID 30 (V): H 9.170 9.170 8.883 0.287 RESID 31 (L): N 129.800 129.800 129.890 -0.090 RESID 31 (L): HA 4.440 4.440 4.388 0.052 RESID 31 (L): CA 56.000 56.000 56.293 -0.293 RESID 31 (L): CB 41.800 41.800 42.581 -0.781 RESID 31 (L): H 9.020 9.020 8.784 0.236 RESID 32 (T): N 115.700 115.700 113.276 2.424 RESID 32 (T): CA 59.300 59.300 60.646 -1.346 RESID 32 (T): CB 72.500 72.500 70.582 1.918 RESID 32 (T): H 8.220 8.220 8.059 0.161 RESID 33 (P): HA 4.290 4.290 4.623 -0.333 RESID 33 (P): CA 63.000 63.000 62.308 0.692 RESID 33 (P): CB 32.400 32.400 32.283 0.117 RESID 34 (G): N 109.400 109.400 112.403 -3.003 RESID 34 (G): CA 44.200 44.200 43.794 0.406 RESID 34 (G): H 9.010 9.010 8.608 0.402 RESID 35 (D): N 119.400 119.400 120.164 -0.764 RESID 35 (D): HA 4.330 4.330 4.374 -0.044 RESID 35 (D): CA 54.700 54.700 56.811 -2.111 RESID 35 (D): CB 39.400 39.400 41.516 -2.116 RESID 35 (D): H 8.370 8.370 8.195 0.175 RESID 36 (G): N 107.900 107.900 107.439 0.461 RESID 36 (G): CA 46.000 46.000 46.565 -0.565 RESID 36 (G): H 8.750 8.750 8.332 0.418 RESID 37 (V): N 116.200 116.200 115.108 1.092 RESID 37 (V): HA 4.500 4.500 4.099 0.401 RESID 37 (V): CA 62.500 62.500 62.673 -0.173 RESID 37 (V): CB 35.900 35.900 31.668 4.232 RESID 37 (V): H 8.590 8.590 7.751 0.839 RESID 38 (T): N 126.400 126.400 113.834 12.566 RESID 38 (T): HA 4.210 4.210 4.289 -0.079 RESID 38 (T): CA 63.300 63.300 61.864 1.436 RESID 38 (T): CB 65.800 65.800 68.176 -2.376 RESID 38 (T): H 10.650 10.650 7.756 2.894 RESID 39 (K): N 127.000 127.000 127.415 -0.415 RESID 39 (K): CA 53.400 53.400 53.033 0.367 RESID 39 (K): CB 33.200 33.200 32.321 0.879 RESID 39 (K): H 8.390 8.390 8.064 0.326 RESID 40 (P): CA 62.200 62.200 62.791 -0.591 RESID 40 (P): CB 33.300 33.300 32.837 0.462 RESID 41 (Q): N 120.900 120.900 119.201 1.699 RESID 41 (Q): HA 4.460 4.460 4.499 -0.039 RESID 41 (Q): CA 53.700 53.700 54.090 -0.390 RESID 41 (Q): CB 31.500 31.500 31.284 0.216 RESID 41 (Q): H 8.750 8.750 8.272 0.478 RESID 42 (A): N 125.700 125.700 121.729 3.971 RESID 42 (A): HA 3.780 3.780 4.316 -0.536 RESID 42 (A): CA 53.400 53.400 52.302 1.098 RESID 42 (A): CB 17.800 17.800 18.962 -1.162 RESID 42 (A): H 8.550 8.550 8.266 0.284 RESID 43 (G): N 109.700 109.700 108.580 1.120 RESID 43 (G): CA 45.200 45.200 45.098 0.102 RESID 43 (G): H 8.970 8.970 8.573 0.397 RESID 44 (K): N 120.300 120.300 120.773 -0.473 RESID 44 (K): HA 4.670 4.670 4.507 0.163 RESID 44 (K): CA 53.800 53.800 54.151 -0.351 RESID 44 (K): CB 34.100 34.100 34.767 -0.667 RESID 44 (K): H 7.920 7.920 7.406 0.514 RESID 45 (K): N 120.800 120.800 126.828 -6.028 RESID 45 (K): HA 4.520 4.520 4.191 0.329 RESID 45 (K): CA 56.300 56.300 56.345 -0.045 RESID 45 (K): CB 32.900 32.900 31.477 1.423 RESID 45 (K): H 8.340 8.340 8.773 -0.433 RESID 46 (V): N 117.600 117.600 123.212 -5.612 RESID 46 (V): HA 4.560 4.560 4.510 0.050 RESID 46 (V): CA 58.900 58.900 59.157 -0.258 RESID 46 (V): CB 33.900 33.900 34.580 -0.680 RESID 46 (V): H 8.560 8.560 8.591 -0.031 RESID 47 (T): N 115.600 115.600 120.922 -5.322 RESID 47 (T): HA 5.100 5.100 4.932 0.168 RESID 47 (T): CA 61.600 61.600 62.522 -0.922 RESID 47 (T): CB 69.800 69.800 68.152 1.648 RESID 47 (T): H 8.130 8.130 8.411 -0.281 RESID 48 (V): N 118.100 118.100 122.875 -4.775 RESID 48 (V): HA 5.790 5.790 5.298 0.492 RESID 48 (V): CA 58.000 58.000 58.958 -0.958 RESID 48 (V): CB 35.500 35.500 35.771 -0.271 RESID 48 (V): H 9.740 9.740 9.126 0.614 RESID 49 (H): N 119.000 119.000 118.603 0.397 RESID 49 (H): HA 5.810 5.810 5.347 0.463 RESID 49 (H): CA 54.600 54.600 55.783 -1.183 RESID 49 (H): CB 35.600 35.600 33.899 1.701 RESID 49 (H): H 8.630 8.630 9.071 -0.441 RESID 50 (Y): N 116.800 116.800 122.120 -5.320 RESID 50 (Y): HA 6.230 6.230 5.490 0.740 RESID 50 (Y): CA 56.000 56.000 54.913 1.087 RESID 50 (Y): CB 43.500 43.500 40.733 2.767 RESID 50 (Y): H 9.870 9.870 7.993 1.877 RESID 51 (D): N 120.400 120.400 121.205 -0.805 RESID 51 (D): HA 4.950 4.950 4.795 0.155 RESID 51 (D): CA 54.400 54.400 52.788 1.612 RESID 51 (D): CB 44.900 44.900 45.705 -0.805 RESID 51 (D): H 8.840 8.840 8.440 0.400 RESID 52 (G): N 112.500 112.500 108.287 4.213 RESID 52 (G): CA 45.300 45.300 44.369 0.931 RESID 52 (G): H 9.130 9.130 8.632 0.498 RESID 53 (R): N 125.200 125.200 123.533 1.667 RESID 53 (R): HA 5.030 5.030 4.618 0.412 RESID 53 (R): CA 53.900 53.900 54.932 -1.032 RESID 53 (R): CB 34.800 34.800 34.733 0.067 RESID 53 (R): H 9.370 9.370 8.510 0.860 RESID 54 (F): N 119.400 119.400 122.061 -2.661 RESID 54 (F): HA 4.240 4.240 4.974 -0.734 RESID 54 (F): CA 57.300 57.300 56.054 1.246 RESID 54 (F): CB 37.700 37.700 39.071 -1.371 RESID 54 (F): H 8.770 8.770 9.213 -0.443 RESID 55 (P): HA 4.280 4.280 4.291 -0.011 RESID 55 (P): CA 65.700 65.700 64.774 0.926 RESID 55 (P): CB 31.800 31.800 31.752 0.048 RESID 56 (D): N 113.600 113.600 117.876 -4.276 RESID 56 (D): HA 4.470 4.470 4.474 -0.004 RESID 56 (D): CA 53.900 53.900 54.827 -0.926 RESID 56 (D): CB 39.800 39.800 41.139 -1.339 RESID 56 (D): H 7.780 7.780 8.118 -0.338 RESID 57 (G): N 108.700 108.700 105.665 3.035 RESID 57 (G): CA 44.900 44.900 44.902 -0.002 RESID 57 (G): H 8.440 8.440 8.167 0.273 RESID 58 (K): N 122.800 122.800 121.635 1.165 RESID 58 (K): HA 4.250 4.250 4.701 -0.451 RESID 58 (K): CA 57.500 57.500 54.610 2.890 RESID 58 (K): CB 32.600 32.600 34.179 -1.579 RESID 58 (K): H 8.230 8.230 7.708 0.522 RESID 59 (Q): N 125.800 125.800 122.934 2.866 RESID 59 (Q): HA 4.450 4.450 4.801 -0.351 RESID 59 (Q): CA 56.300 56.300 54.958 1.342 RESID 59 (Q): CB 30.900 30.900 30.029 0.871 RESID 59 (Q): H 8.810 8.810 8.598 0.212 RESID 60 (F): N 121.200 121.200 125.275 -4.075 RESID 60 (F): HA 5.100 5.100 4.419 0.681 RESID 60 (F): CA 56.500 56.500 60.405 -3.905 RESID 60 (F): CB 40.900 40.900 39.888 1.012 RESID 60 (F): H 8.340 8.340 9.070 -0.730 RESID 61 (D): N 119.100 119.100 117.160 1.940 RESID 61 (D): CA 54.700 54.700 53.984 0.716 RESID 61 (D): CB 44.200 44.200 42.680 1.520 RESID 61 (D): H 7.030 7.030 8.215 -1.185 RESID 62 (S): N 117.400 117.400 119.171 -1.771 RESID 62 (S): CA 57.000 57.000 56.184 0.816 RESID 62 (S): CB 64.800 64.800 64.647 0.153 RESID 62 (S): H 8.100 8.100 8.574 -0.474 RESID 63 (S): N 123.600 123.600 124.746 -1.146 RESID 63 (S): HA 4.200 4.200 4.467 -0.267 RESID 63 (S): CA 61.300 61.300 60.428 0.872 RESID 63 (S): CB 61.300 61.300 63.438 -2.138 RESID 63 (S): H 8.070 8.070 9.445 -1.375 RESID 64 (R): N 124.000 124.000 122.011 1.989 RESID 64 (R): HA 3.620 3.620 3.985 -0.365 RESID 64 (R): CA 59.300 59.300 58.361 0.938 RESID 64 (R): CB 28.800 28.800 28.716 0.084 RESID 64 (R): H 8.810 8.810 8.416 0.394 RESID 65 (S): N 114.600 114.600 116.122 -1.522 RESID 65 (S): HA 4.190 4.190 4.256 -0.066 RESID 65 (S): CA 60.700 60.700 60.498 0.202 RESID 65 (S): CB 62.700 62.700 62.984 -0.284 RESID 65 (S): H 7.800 7.800 7.822 -0.022 RESID 66 (R): N 118.000 118.000 118.830 -0.830 RESID 66 (R): HA 4.420 4.420 4.433 -0.013 RESID 66 (R): CA 57.100 57.100 54.769 2.331 RESID 66 (R): CB 31.500 31.500 30.514 0.986 RESID 66 (R): H 7.110 7.110 7.651 -0.541 RESID 67 (G): N 106.700 106.700 107.352 -0.652 RESID 67 (G): CA 45.800 45.800 45.747 0.053 RESID 67 (G): H 7.800 7.800 7.629 0.171 RESID 68 (K): N 117.600 117.600 121.426 -3.826 RESID 68 (K): HA 5.010 5.010 4.577 0.433 RESID 68 (K): CA 53.100 53.100 53.742 -0.642 RESID 68 (K): CB 34.900 34.900 33.288 1.612 RESID 68 (K): H 7.440 7.440 7.539 -0.099 RESID 69 (P): HA 4.060 4.060 5.172 -1.112 RESID 69 (P): CA 62.700 62.700 61.451 1.249 RESID 69 (P): CB 32.300 32.300 32.904 -0.604 RESID 70 (F): N 123.200 123.200 115.920 7.280 RESID 70 (F): HA 5.040 5.040 4.887 0.153 RESID 70 (F): CA 57.100 57.100 56.716 0.384 RESID 70 (F): CB 42.900 42.900 43.150 -0.250 RESID 70 (F): H 9.180 9.180 9.059 0.121 RESID 71 (Q): N 126.000 126.000 119.362 6.638 RESID 71 (Q): HA 5.750 5.750 5.620 0.130 RESID 71 (Q): CA 53.300 53.300 54.885 -1.585 RESID 71 (Q): CB 32.900 32.900 32.539 0.361 RESID 71 (Q): H 8.020 8.020 8.654 -0.634 RESID 72 (F): N 116.800 116.800 119.348 -2.548 RESID 72 (F): HA 4.700 4.700 5.285 -0.585 RESID 72 (F): CA 55.500 55.500 56.344 -0.845 RESID 72 (F): CB 40.900 40.900 42.142 -1.242 RESID 72 (F): H 8.110 8.110 9.117 -1.007 RESID 73 (T): N 118.800 118.800 119.024 -0.224 RESID 73 (T): HA 3.960 3.960 4.395 -0.435 RESID 73 (T): CA 62.600 62.600 63.304 -0.704 RESID 73 (T): CB 67.500 67.500 68.522 -1.022 RESID 73 (T): H 9.080 9.080 9.269 -0.189 RESID 74 (L): N 132.500 132.500 129.833 2.667 RESID 74 (L): HA 4.140 4.140 3.718 0.422 RESID 74 (L): CA 56.800 56.800 55.748 1.052 RESID 74 (L): CB 41.800 41.800 41.862 -0.062 RESID 74 (L): H 8.220 8.220 8.332 -0.112 RESID 75 (G): N 118.100 118.100 113.847 4.253 RESID 75 (G): CA 46.200 46.200 45.005 1.195 RESID 75 (G): H 9.850 9.850 9.489 0.361 RESID 76 (A): N 120.600 120.600 124.910 -4.310 RESID 76 (A): HA 4.500 4.500 4.520 -0.020 RESID 76 (A): CA 51.900 51.900 51.611 0.289 RESID 76 (A): CB 20.200 20.200 19.985 0.215 RESID 76 (A): H 7.550 7.550 8.112 -0.562 RESID 77 (G): N 110.500 110.500 103.995 6.505 RESID 77 (G): CA 46.400 46.400 44.877 1.523 RESID 77 (G): H 8.790 8.790 8.405 0.385 RESID 78 (E): N 119.400 119.400 119.616 -0.216 RESID 78 (E): HA 4.150 4.150 4.120 0.030 RESID 78 (E): CA 57.200 57.200 58.166 -0.966 RESID 78 (E): CB 30.900 30.900 30.002 0.898 RESID 78 (E): H 9.240 9.240 8.703 0.537 RESID 79 (V): N 108.600 108.600 111.479 -2.879 RESID 79 (V): HA 4.220 4.220 4.382 -0.162 RESID 79 (V): CA 57.300 57.300 59.573 -2.273 RESID 79 (V): CB 35.400 35.400 34.997 0.403 RESID 79 (V): H 6.760 6.760 7.192 -0.432 RESID 80 (I): N 111.800 111.800 115.577 -3.777 RESID 80 (I): HA 3.800 3.800 3.979 -0.179 RESID 80 (I): CA 61.800 61.800 61.228 0.572 RESID 80 (I): CB 38.000 38.000 38.399 -0.399 RESID 80 (I): H 7.300 7.300 7.948 -0.648 RESID 81 (K): N 124.700 124.700 124.227 0.473 RESID 81 (K): HA 4.160 4.160 3.958 0.202 RESID 81 (K): CA 59.700 59.700 58.696 1.004 RESID 81 (K): CB 32.800 32.800 31.598 1.202 RESID 81 (K): H 8.880 8.880 8.657 0.223 RESID 82 (G): N 101.700 101.700 108.271 -6.571 RESID 82 (G): CA 47.300 47.300 46.898 0.402 RESID 82 (G): H 9.580 9.580 8.322 1.258 RESID 83 (W): N 119.300 119.300 121.505 -2.205 RESID 83 (W): HA 4.010 4.010 4.290 -0.280 RESID 83 (W): CA 59.300 59.300 56.676 2.624 RESID 83 (W): CB 29.100 29.100 28.317 0.783 RESID 83 (W): H 7.450 7.450 6.935 0.515 RESID 84 (D): N 120.900 120.900 119.634 1.266 RESID 84 (D): HA 4.000 4.000 4.413 -0.413 RESID 84 (D): CA 58.200 58.200 58.079 0.121 RESID 84 (D): CB 41.000 41.000 40.749 0.251 RESID 84 (D): H 7.120 7.120 8.078 -0.958 RESID 85 (Q): N 114.500 114.500 117.880 -3.380 RESID 85 (Q): HA 4.000 4.000 4.131 -0.131 RESID 85 (Q): CA 58.200 58.200 57.854 0.346 RESID 85 (Q): CB 28.900 28.900 28.550 0.350 RESID 85 (Q): H 8.360 8.360 8.098 0.262 RESID 86 (G): N 106.300 106.300 108.597 -2.297 RESID 86 (G): CA 47.700 47.700 46.355 1.345 RESID 86 (G): H 7.960 7.960 7.894 0.066 RESID 87 (V): N 125.300 125.300 121.795 3.505 RESID 87 (V): HA 3.630 3.630 3.969 -0.339 RESID 87 (V): CA 66.400 66.400 64.113 2.287 RESID 87 (V): CB 30.300 30.300 31.834 -1.534 RESID 87 (V): H 9.090 9.090 7.986 1.104 RESID 88 (A): N 116.500 116.500 122.607 -6.107 RESID 88 (A): HA 3.990 3.990 4.117 -0.127 RESID 88 (A): CA 54.300 54.300 54.663 -0.363 RESID 88 (A): CB 18.600 18.600 18.536 0.064 RESID 88 (A): H 6.750 6.750 7.891 -1.141 RESID 89 (T): N 105.500 105.500 112.738 -7.238 RESID 89 (T): HA 4.520 4.520 4.309 0.211 RESID 89 (T): CA 62.300 62.300 63.136 -0.836 RESID 89 (T): CB 71.100 71.100 69.077 2.023 RESID 89 (T): H 7.400 7.400 7.969 -0.569 RESID 90 (M): N 122.400 122.400 115.910 6.490 RESID 90 (M): CA 56.200 56.200 54.088 2.112 RESID 90 (M): CB 36.800 36.800 36.500 0.300 RESID 90 (M): H 7.550 7.550 7.472 0.078 RESID 91 (T): N 105.200 105.200 109.286 -4.086 RESID 91 (T): HA 5.120 5.120 4.826 0.294 RESID 91 (T): CA 59.800 59.800 59.434 0.366 RESID 91 (T): CB 71.900 71.900 72.205 -0.305 RESID 91 (T): H 7.350 7.350 8.226 -0.876 RESID 92 (L): N 121.200 121.200 121.319 -0.119 RESID 92 (L): HA 3.600 3.600 3.907 -0.307 RESID 92 (L): CA 58.100 58.100 55.947 2.154 RESID 92 (L): CB 43.400 43.400 42.864 0.536 RESID 92 (L): H 8.180 8.180 8.124 0.056 RESID 93 (G): N 115.800 115.800 112.322 3.478 RESID 93 (G): CA 44.700 44.700 45.314 -0.614 RESID 93 (G): H 8.490 8.490 9.048 -0.558 RESID 94 (E): N 123.700 123.700 120.442 3.258 RESID 94 (E): HA 4.290 4.290 4.967 -0.677 RESID 94 (E): CA 56.100 56.100 54.685 1.415 RESID 94 (E): CB 33.500 33.500 33.175 0.325 RESID 94 (E): H 8.650 8.650 7.626 1.024 RESID 95 (K): N 124.200 124.200 126.353 -2.153 RESID 95 (K): HA 5.560 5.560 5.260 0.300 RESID 95 (K): CA 54.600 54.600 54.809 -0.208 RESID 95 (K): CB 35.300 35.300 36.299 -0.999 RESID 95 (K): H 8.950 8.950 8.806 0.144 RESID 96 (A): N 129.100 129.100 128.291 0.809 RESID 96 (A): HA 4.990 4.990 5.205 -0.215 RESID 96 (A): CA 50.500 50.500 50.787 -0.287 RESID 96 (A): CB 23.900 23.900 23.308 0.592 RESID 96 (A): H 9.530 9.530 9.356 0.174 RESID 97 (L): N 122.200 122.200 122.461 -0.261 RESID 97 (L): HA 5.180 5.180 4.753 0.427 RESID 97 (L): CA 53.000 53.000 54.269 -1.269 RESID 97 (L): CB 45.800 45.800 43.473 2.327 RESID 97 (L): H 9.100 9.100 8.796 0.304 RESID 98 (F): N 125.800 125.800 129.608 -3.808 RESID 98 (F): HA 5.700 5.700 5.650 0.050 RESID 98 (F): CA 56.500 56.500 55.284 1.216 RESID 98 (F): CB 42.300 42.300 43.169 -0.869 RESID 98 (F): H 9.940 9.940 9.386 0.554 RESID 99 (T): N 121.600 121.600 125.310 -3.710 RESID 99 (T): CA 63.500 63.500 63.161 0.339 RESID 99 (T): CB 68.600 68.600 68.290 0.310 RESID 99 (T): H 9.100 9.100 8.746 0.354 RESID 100 (I): N 127.400 127.400 128.718 -1.318 RESID 100 (I): CA 58.700 58.700 57.180 1.520 RESID 100 (I): CB 39.400 39.400 37.453 1.948 RESID 100 (I): H 9.880 9.880 8.918 0.962 RESID 101 (P): CA 62.200 62.200 63.147 -0.947 RESID 101 (P): CB 32.500 32.500 31.725 0.775 RESID 102 (Y): N 118.100 118.100 121.711 -3.611 RESID 102 (Y): HA 4.470 4.470 3.993 0.477 RESID 102 (Y): CA 61.100 61.100 61.077 0.023 RESID 102 (Y): CB 37.000 37.000 37.080 -0.080 RESID 102 (Y): H 8.450 8.450 8.248 0.202 RESID 103 (Q): N 123.800 123.800 116.558 7.242 RESID 103 (Q): HA 4.050 4.050 3.937 0.113 RESID 103 (Q): CA 59.500 59.500 57.000 2.500 RESID 103 (Q): CB 27.300 27.300 27.627 -0.327 RESID 103 (Q): H 9.080 9.080 7.433 1.647 RESID 104 (L): N 116.800 116.800 119.981 -3.181 RESID 104 (L): HA 4.520 4.520 4.284 0.236 RESID 104 (L): CA 53.100 53.100 54.085 -0.985 RESID 104 (L): CB 43.400 43.400 41.513 1.887 RESID 104 (L): H 7.790 7.790 7.429 0.361 RESID 105 (A): N 125.400 125.400 120.940 4.460 RESID 105 (A): HA 4.470 4.470 4.339 0.131 RESID 105 (A): CA 51.000 51.000 51.762 -0.762 RESID 105 (A): CB 18.900 18.900 19.959 -1.059 RESID 105 (A): H 7.780 7.780 7.166 0.614 RESID 106 (Y): N 122.000 122.000 116.651 5.349 RESID 106 (Y): HA 4.610 4.610 4.637 -0.027 RESID 106 (Y): CA 59.300 59.300 58.419 0.881 RESID 106 (Y): CB 37.400 37.400 38.197 -0.797 RESID 106 (Y): H 9.430 9.430 8.502 0.928 RESID 107 (G): N 105.500 105.500 109.772 -4.272 RESID 107 (G): CA 46.500 46.500 46.380 0.120 RESID 107 (G): H 8.490 8.490 8.270 0.220 RESID 108 (E): HA 3.510 3.510 4.178 -0.668 RESID 108 (E): CA 59.500 59.500 59.707 -0.207 RESID 108 (E): CB 29.600 29.600 29.634 -0.034 RESID 109 (R): N 115.900 115.900 118.403 -2.503 RESID 109 (R): HA 4.180 4.180 4.225 -0.045 RESID 109 (R): CA 57.400 57.400 55.647 1.753 RESID 109 (R): CB 30.700 30.700 31.710 -1.010 RESID 109 (R): H 8.840 8.840 7.526 1.314 RESID 110 (G): N 130.700 130.700 109.308 21.392 RESID 110 (G): CA 44.800 44.800 45.382 -0.582 RESID 110 (G): H 7.140 7.140 8.113 -0.973 RESID 111 (Y): N 119.700 119.700 123.415 -3.715 RESID 111 (Y): CA 54.500 54.500 59.409 -4.909 RESID 111 (Y): CB 38.600 38.600 36.815 1.785 RESID 111 (Y): H 8.570 8.570 8.582 -0.012 RESID 113 (P): CA 63.800 63.800 64.429 -0.629 RESID 113 (P): CB 34.300 34.300 31.872 2.429 RESID 114 (V): N 122.900 122.900 116.909 5.991 RESID 114 (V): HA 3.850 3.850 3.891 -0.041 RESID 114 (V): CA 65.600 65.600 63.511 2.089 RESID 114 (V): CB 33.000 33.000 31.865 1.135 RESID 114 (V): H 7.870 7.870 7.595 0.275 RESID 115 (I): N 118.100 118.100 120.938 -2.838 RESID 115 (I): CA 56.300 56.300 57.058 -0.758 RESID 115 (I): CB 37.700 37.700 37.962 -0.262 RESID 115 (I): H 7.550 7.550 7.744 -0.194 RESID 117 (P): HA 3.620 3.620 4.428 -0.808 RESID 117 (P): CA 63.400 63.400 62.970 0.430 RESID 117 (P): CB 32.800 32.800 32.362 0.438 RESID 118 (K): N 115.100 115.100 115.745 -0.645 RESID 118 (K): HA 2.580 2.580 3.416 -0.836 RESID 118 (K): CA 57.900 57.900 57.046 0.854 RESID 118 (K): CB 29.700 29.700 30.259 -0.559 RESID 118 (K): H 7.330 7.330 8.322 -0.992 RESID 119 (A): N 121.900 121.900 120.701 1.199 RESID 119 (A): HA 4.450 4.450 4.771 -0.321 RESID 119 (A): CA 52.700 52.700 50.590 2.110 RESID 119 (A): CB 20.100 20.100 20.157 -0.057 RESID 119 (A): H 7.900 7.900 7.723 0.177 RESID 120 (T): N 121.800 121.800 122.112 -0.312 RESID 120 (T): CA 63.100 63.100 64.615 -1.515 RESID 120 (T): CB 69.800 69.800 69.547 0.253 RESID 120 (T): H 8.170 8.170 8.443 -0.273 RESID 121 (L): N 124.200 124.200 126.304 -2.104 RESID 121 (L): CA 53.100 53.100 53.277 -0.177 RESID 121 (L): CB 46.300 46.300 45.979 0.321 RESID 121 (L): H 8.640 8.640 8.791 -0.151 RESID 122 (V): N 122.200 122.200 123.062 -0.862 RESID 122 (V): HA 5.290 5.290 4.422 0.868 RESID 122 (V): CA 60.700 60.700 62.006 -1.306 RESID 122 (V): CB 33.300 33.300 33.033 0.267 RESID 122 (V): H 8.860 8.860 8.621 0.239 RESID 123 (F): N 122.900 122.900 126.144 -3.244 RESID 123 (F): HA 5.400 5.400 5.533 -0.133 RESID 123 (F): CA 55.400 55.400 56.002 -0.602 RESID 123 (F): CB 44.000 44.000 42.506 1.494 RESID 123 (F): H 9.620 9.620 9.518 0.102 RESID 124 (E): N 125.500 125.500 125.771 -0.271 RESID 124 (E): HA 5.900 5.900 4.778 1.122 RESID 124 (E): CA 55.600 55.600 56.569 -0.969 RESID 124 (E): CB 31.800 31.800 29.716 2.083 RESID 124 (E): H 9.180 9.180 8.817 0.363 RESID 125 (V): N 128.100 128.100 120.535 7.565 RESID 125 (V): CA 61.300 61.300 59.333 1.967 RESID 125 (V): CB 35.800 35.800 34.685 1.115 RESID 125 (V): H 9.600 9.600 9.127 0.473 RESID 126 (E): N 128.500 128.500 123.771 4.729 RESID 126 (E): HA 5.630 5.630 5.272 0.358 RESID 126 (E): CA 53.500 53.500 54.987 -1.487 RESID 126 (E): CB 34.000 34.000 34.451 -0.451 RESID 126 (E): H 9.420 9.420 9.365 0.055 RESID 127 (L): N 127.900 127.900 127.600 0.300 RESID 127 (L): CA 55.100 55.100 53.901 1.199 RESID 127 (L): CB 41.400 41.400 42.338 -0.938 RESID 127 (L): H 8.720 8.720 8.945 -0.225 RESID 128 (L): N 128.700 128.700 128.392 0.308 RESID 128 (L): HA 4.400 4.400 4.512 -0.112 RESID 128 (L): CA 55.900 55.900 55.443 0.457 RESID 128 (L): CB 43.700 43.700 42.098 1.602 RESID 128 (L): H 8.690 8.690 8.939 -0.249 RESID 129 (A): N 118.600 118.600 116.996 1.604 RESID 129 (A): HA 4.460 4.460 4.487 -0.027 RESID 129 (A): CA 52.800 52.800 51.750 1.050 RESID 129 (A): CB 21.100 21.100 20.442 0.658 RESID 129 (A): H 7.810 7.810 7.869 -0.059 N HA C CA CB H RESID 9 (M): -3.151 -0.262 ----- 0.914 -2.811 0.459 RESID 10 (G): -0.951 ----- ----- 0.675 ----- -0.033 RESID 11 (T): -3.998 0.241 ----- 0.012 0.973 -0.278 RESID 12 (L): -4.068 -0.078 ----- 0.858 -0.138 0.008 RESID 13 (E): -5.431 -0.337 ----- 1.286 0.062 -0.130 RESID 14 (A): -2.072 -0.400 ----- 1.135 -1.001 -0.182 RESID 15 (Q): -2.560 -0.086 ----- 0.176 1.149 -0.366 RESID 16 (T): -3.976 ----- ----- 0.148 -0.561 -0.149 RESID 17 (Q): -0.929 0.164 ----- -0.456 0.816 -0.156 RESID 18 (G): 2.765 ----- ----- 0.466 ----- 0.425 RESID 19 (P): ----- 0.240 ----- 0.257 1.244 ----- RESID 20 (G): -2.702 ----- ----- -0.420 ----- 0.691 RESID 21 (S): -6.077 ----- ----- 4.257 8.145 -4.305 RESID 22 (M): 0.114 ----- ----- 1.264 -3.795 0.610 RESID 23 (S): 2.050 -0.103 ----- 0.814 -0.172 0.052 RESID 24 (A): 2.002 -0.142 ----- -0.061 0.789 -0.309 RESID 25 (Q): -5.233 0.094 ----- -1.119 0.898 0.137 RESID 26 (L): -0.925 -0.079 ----- 0.721 -0.526 0.121 RESID 27 (E): -1.102 ----- ----- -0.130 -0.953 -0.087 RESID 28 (K): 1.796 -0.426 ----- -0.419 2.321 0.347 RESID 29 (K): 1.753 0.517 ----- 0.193 1.389 0.023 RESID 30 (V): -0.900 -0.340 ----- 1.234 0.027 0.287 RESID 31 (L): -0.090 0.052 ----- -0.293 -0.781 0.236 RESID 32 (T): 2.424 ----- ----- -1.346 1.918 0.161 RESID 33 (P): ----- -0.333 ----- 0.692 0.117 ----- RESID 34 (G): -3.003 ----- ----- 0.406 ----- 0.402 RESID 35 (D): -0.764 -0.044 ----- -2.111 -2.116 0.175 RESID 36 (G): 0.461 ----- ----- -0.565 ----- 0.418 RESID 37 (V): 1.092 0.401 ----- -0.173 4.232 0.839 RESID 38 (T): 12.566 -0.079 ----- 1.436 -2.376 2.894 RESID 39 (K): -0.415 ----- ----- 0.367 0.879 0.326 RESID 40 (P): ----- ----- ----- -0.591 0.462 ----- RESID 41 (Q): 1.699 -0.039 ----- -0.390 0.216 0.478 RESID 42 (A): 3.971 -0.536 ----- 1.098 -1.162 0.284 RESID 43 (G): 1.120 ----- ----- 0.102 ----- 0.397 RESID 44 (K): -0.473 0.163 ----- -0.351 -0.667 0.514 RESID 45 (K): -6.028 0.329 ----- -0.045 1.423 -0.433 RESID 46 (V): -5.612 0.050 ----- -0.258 -0.680 -0.031 RESID 47 (T): -5.322 0.168 ----- -0.922 1.648 -0.281 RESID 48 (V): -4.775 0.492 ----- -0.958 -0.271 0.614 RESID 49 (H): 0.397 0.463 ----- -1.183 1.701 -0.441 RESID 50 (Y): -5.320 0.740 ----- 1.087 2.767 1.877 RESID 51 (D): -0.805 0.155 ----- 1.612 -0.805 0.400 RESID 52 (G): 4.213 ----- ----- 0.931 ----- 0.498 RESID 53 (R): 1.667 0.412 ----- -1.032 0.067 0.860 RESID 54 (F): -2.661 -0.734 ----- 1.246 -1.371 -0.443 RESID 55 (P): ----- -0.011 ----- 0.926 0.048 ----- RESID 56 (D): -4.276 -0.004 ----- -0.926 -1.339 -0.338 RESID 57 (G): 3.035 ----- ----- -0.002 ----- 0.273 RESID 58 (K): 1.165 -0.451 ----- 2.890 -1.579 0.522 RESID 59 (Q): 2.866 -0.351 ----- 1.342 0.871 0.212 RESID 60 (F): -4.075 0.681 ----- -3.905 1.012 -0.730 RESID 61 (D): 1.940 ----- ----- 0.716 1.520 -1.185 RESID 62 (S): -1.771 ----- ----- 0.816 0.153 -0.474 RESID 63 (S): -1.146 -0.267 ----- 0.872 -2.138 -1.375 RESID 64 (R): 1.989 -0.365 ----- 0.938 0.084 0.394 RESID 65 (S): -1.522 -0.066 ----- 0.202 -0.284 -0.022 RESID 66 (R): -0.830 -0.013 ----- 2.331 0.986 -0.541 RESID 67 (G): -0.652 ----- ----- 0.053 ----- 0.171 RESID 68 (K): -3.826 0.433 ----- -0.642 1.612 -0.099 RESID 69 (P): ----- -1.112 ----- 1.249 -0.604 ----- RESID 70 (F): 7.280 0.153 ----- 0.384 -0.250 0.121 RESID 71 (Q): 6.638 0.130 ----- -1.585 0.361 -0.634 RESID 72 (F): -2.548 -0.585 ----- -0.845 -1.242 -1.007 RESID 73 (T): -0.224 -0.435 ----- -0.704 -1.022 -0.189 RESID 74 (L): 2.667 0.422 ----- 1.052 -0.062 -0.112 RESID 75 (G): 4.253 ----- ----- 1.195 ----- 0.361 RESID 76 (A): -4.310 -0.020 ----- 0.289 0.215 -0.562 RESID 77 (G): 6.505 ----- ----- 1.523 ----- 0.385 RESID 78 (E): -0.216 0.030 ----- -0.966 0.898 0.537 RESID 79 (V): -2.879 -0.162 ----- -2.273 0.403 -0.432 RESID 80 (I): -3.777 -0.179 ----- 0.572 -0.399 -0.648 RESID 81 (K): 0.473 0.202 ----- 1.004 1.202 0.223 RESID 82 (G): -6.571 ----- ----- 0.402 ----- 1.258 RESID 83 (W): -2.205 -0.280 ----- 2.624 0.783 0.515 RESID 84 (D): 1.266 -0.413 ----- 0.121 0.251 -0.958 RESID 85 (Q): -3.380 -0.131 ----- 0.346 0.350 0.262 RESID 86 (G): -2.297 ----- ----- 1.345 ----- 0.066 RESID 87 (V): 3.505 -0.339 ----- 2.287 -1.534 1.104 RESID 88 (A): -6.107 -0.127 ----- -0.363 0.064 -1.141 RESID 89 (T): -7.238 0.211 ----- -0.836 2.023 -0.569 RESID 90 (M): 6.490 ----- ----- 2.112 0.300 0.078 RESID 91 (T): -4.086 0.294 ----- 0.366 -0.305 -0.876 RESID 92 (L): -0.119 -0.307 ----- 2.154 0.536 0.056 RESID 93 (G): 3.478 ----- ----- -0.614 ----- -0.558 RESID 94 (E): 3.258 -0.677 ----- 1.415 0.325 1.024 RESID 95 (K): -2.153 0.300 ----- -0.208 -0.999 0.144 RESID 96 (A): 0.809 -0.215 ----- -0.287 0.592 0.174 RESID 97 (L): -0.261 0.427 ----- -1.269 2.327 0.304 RESID 98 (F): -3.808 0.050 ----- 1.216 -0.869 0.554 RESID 99 (T): -3.710 ----- ----- 0.339 0.310 0.354 RESID 100 (I): -1.318 ----- ----- 1.520 1.948 0.962 RESID 101 (P): ----- ----- ----- -0.947 0.775 ----- RESID 102 (Y): -3.611 0.477 ----- 0.023 -0.080 0.202 RESID 103 (Q): 7.242 0.113 ----- 2.500 -0.327 1.647 RESID 104 (L): -3.181 0.236 ----- -0.985 1.887 0.361 RESID 105 (A): 4.460 0.131 ----- -0.762 -1.059 0.614 RESID 106 (Y): 5.349 -0.027 ----- 0.881 -0.797 0.928 RESID 107 (G): -4.272 ----- ----- 0.120 ----- 0.220 RESID 108 (E): ----- -0.668 ----- -0.207 -0.034 ----- RESID 109 (R): -2.503 -0.045 ----- 1.753 -1.010 1.314 RESID 110 (G): 21.392 ----- ----- -0.582 ----- -0.973 RESID 111 (Y): -3.715 ----- ----- -4.909 1.785 -0.012 RESID 113 (P): ----- ----- ----- -0.629 2.429 ----- RESID 114 (V): 5.991 -0.041 ----- 2.089 1.135 0.275 RESID 115 (I): -2.838 ----- ----- -0.758 -0.262 -0.194 RESID 117 (P): ----- -0.808 ----- 0.430 0.438 ----- RESID 118 (K): -0.645 -0.836 ----- 0.854 -0.559 -0.992 RESID 119 (A): 1.199 -0.321 ----- 2.110 -0.057 0.177 RESID 120 (T): -0.312 ----- ----- -1.515 0.253 -0.273 RESID 121 (L): -2.104 ----- ----- -0.177 0.321 -0.151 RESID 122 (V): -0.862 0.868 ----- -1.306 0.267 0.239 RESID 123 (F): -3.244 -0.133 ----- -0.602 1.494 0.102 RESID 124 (E): -0.271 1.122 ----- -0.969 2.083 0.363 RESID 125 (V): 7.565 ----- ----- 1.967 1.115 0.473 RESID 126 (E): 4.729 0.358 ----- -1.487 -0.451 0.055 RESID 127 (L): 0.300 ----- ----- 1.199 -0.938 -0.225 RESID 128 (L): 0.308 -0.112 ----- 0.457 1.602 -0.249 RESID 129 (A): 1.604 -0.027 ----- 1.050 0.658 -0.059 DATA CS_STAT_INFO N RMS: 4.171 ppm Count: 110 Average Difference: 0.221 +/- 4.184 ppm DATA CS_STAT_INFO HA RMS: 0.442 ppm Count: 113 Average Difference: -0.028 +/- 0.443 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.293 ppm Count: 120 Average Difference: -0.235 +/- 1.277 ppm DATA CS_STAT_INFO CB RMS: 1.520 ppm Count: 104 Average Difference: -0.323 +/- 1.493 ppm DATA CS_STAT_INFO HN RMS: 0.754 ppm Count: 110 Average Difference: -0.076 +/- 0.753 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 8 (H): CA 54.700 54.700 57.606 -2.906 RESID 8 (H): CB 31.200 31.200 30.554 0.646 RESID 9 (M): N 120.000 120.000 116.550 3.450 RESID 9 (M): HA 4.280 4.280 3.943 0.337 RESID 9 (M): CA 55.500 55.500 56.177 -0.677 RESID 9 (M): CB 32.500 32.500 30.928 1.572 RESID 9 (M): H 8.110 8.110 8.689 -0.579 RESID 10 (G): N 109.800 109.800 104.436 5.364 RESID 10 (G): CA 45.300 45.300 45.322 -0.022 RESID 10 (G): H 8.440 8.440 8.481 -0.041 RESID 11 (T): N 113.600 113.600 115.869 -2.269 RESID 11 (T): HA 4.330 4.330 3.944 0.386 RESID 11 (T): CA 62.000 62.000 65.490 -3.490 RESID 11 (T): CB 69.900 69.900 68.463 1.437 RESID 11 (T): H 8.070 8.070 8.080 -0.010 RESID 12 (L): N 124.200 124.200 120.766 3.434 RESID 12 (L): HA 4.320 4.320 4.710 -0.390 RESID 12 (L): CA 55.500 55.500 55.335 0.165 RESID 12 (L): CB 42.100 42.100 44.123 -2.023 RESID 12 (L): H 8.380 8.380 8.157 0.223 RESID 13 (E): N 121.600 121.600 120.733 0.867 RESID 13 (E): HA 4.200 4.200 4.484 -0.284 RESID 13 (E): CA 56.900 56.900 56.303 0.597 RESID 13 (E): CB 30.000 30.000 30.244 -0.244 RESID 13 (E): H 8.430 8.430 8.163 0.267 RESID 14 (A): N 124.400 124.400 125.599 -1.199 RESID 14 (A): HA 4.270 4.270 3.976 0.294 RESID 14 (A): CA 52.700 52.700 53.622 -0.922 RESID 14 (A): CB 19.100 19.100 17.135 1.965 RESID 14 (A): H 8.290 8.290 8.636 -0.346 RESID 15 (Q): N 119.100 119.100 119.333 -0.233 RESID 15 (Q): HA 4.390 4.390 4.255 0.135 RESID 15 (Q): CA 56.000 56.000 55.848 0.152 RESID 15 (Q): CB 29.400 29.400 28.984 0.416 RESID 15 (Q): H 8.370 8.370 7.921 0.449 RESID 16 (T): N 114.900 114.900 114.758 0.142 RESID 16 (T): CA 62.100 62.100 62.584 -0.484 RESID 16 (T): CB 69.800 69.800 67.503 2.297 RESID 16 (T): H 8.200 8.200 8.782 -0.582 RESID 17 (Q): N 122.200 122.200 122.705 -0.505 RESID 17 (Q): HA 4.430 4.430 4.395 0.035 RESID 17 (Q): CA 55.600 55.600 56.075 -0.475 RESID 17 (Q): CB 29.700 29.700 30.071 -0.371 RESID 17 (Q): H 8.420 8.420 7.935 0.485 RESID 18 (G): N 110.100 110.100 112.136 -2.036 RESID 18 (G): CA 44.600 44.600 44.981 -0.381 RESID 18 (G): H 8.360 8.360 7.761 0.599 RESID 19 (P): HA 4.440 4.440 4.745 -0.305 RESID 19 (P): CA 63.600 63.600 62.724 0.876 RESID 19 (P): CB 32.000 32.000 30.726 1.274 RESID 20 (G): N 109.400 109.400 110.756 -1.356 RESID 20 (G): CA 45.300 45.300 45.950 -0.650 RESID 20 (G): H 8.630 8.630 8.250 0.380 RESID 21 (S): N 115.400 115.400 118.018 -2.618 RESID 21 (S): CA 63.800 63.800 58.937 4.863 RESID 21 (S): CB 69.800 69.800 62.929 6.871 RESID 21 (S): H 4.180 4.180 8.399 -4.219 RESID 22 (M): N 121.900 121.900 121.644 0.256 RESID 22 (M): CA 55.500 55.500 56.443 -0.943 RESID 22 (M): CB 32.800 32.800 32.759 0.041 RESID 22 (M): H 8.440 8.440 8.073 0.367 RESID 23 (S): N 116.600 116.600 120.259 -3.659 RESID 23 (S): HA 4.400 4.400 4.048 0.352 RESID 23 (S): CA 58.300 58.300 60.559 -2.259 RESID 23 (S): CB 63.700 63.700 63.379 0.321 RESID 23 (S): H 8.290 8.290 8.708 -0.418 RESID 24 (A): N 125.700 125.700 123.343 2.357 RESID 24 (A): HA 4.290 4.290 4.319 -0.029 RESID 24 (A): CA 52.100 52.100 51.386 0.714 RESID 24 (A): CB 19.300 19.300 19.070 0.230 RESID 24 (A): H 8.200 8.200 7.697 0.503 RESID 25 (Q): N 118.300 118.300 122.958 -4.658 RESID 25 (Q): HA 4.510 4.510 4.693 -0.183 RESID 25 (Q): CA 54.200 54.200 54.999 -0.799 RESID 25 (Q): CB 31.300 31.300 31.667 -0.367 RESID 25 (Q): H 8.280 8.280 8.507 -0.227 RESID 26 (L): N 122.100 122.100 124.075 -1.975 RESID 26 (L): HA 4.460 4.460 4.474 -0.014 RESID 26 (L): CA 55.300 55.300 54.717 0.583 RESID 26 (L): CB 43.500 43.500 43.195 0.305 RESID 26 (L): H 8.480 8.480 8.414 0.066 RESID 27 (E): N 125.300 125.300 126.112 -0.812 RESID 27 (E): CA 55.300 55.300 55.402 -0.102 RESID 27 (E): CB 32.400 32.400 32.771 -0.371 RESID 27 (E): H 8.240 8.240 8.108 0.132 RESID 28 (K): N 125.000 125.000 124.458 0.542 RESID 28 (K): HA 4.610 4.610 4.897 -0.287 RESID 28 (K): CA 54.500 54.500 54.306 0.195 RESID 28 (K): CB 35.700 35.700 33.599 2.101 RESID 28 (K): H 8.810 8.810 8.339 0.471 RESID 29 (K): N 128.100 128.100 126.554 1.546 RESID 29 (K): HA 5.030 5.030 4.527 0.503 RESID 29 (K): CA 55.000 55.000 55.079 -0.079 RESID 29 (K): CB 36.200 36.200 34.320 1.880 RESID 29 (K): H 8.850 8.850 8.668 0.182 RESID 30 (V): N 127.200 127.200 127.977 -0.777 RESID 30 (V): HA 3.660 3.660 3.932 -0.272 RESID 30 (V): CA 64.800 64.800 63.896 0.904 RESID 30 (V): CB 31.600 31.600 31.382 0.218 RESID 30 (V): H 9.170 9.170 8.850 0.320 RESID 31 (L): N 129.800 129.800 130.096 -0.296 RESID 31 (L): HA 4.440 4.440 4.513 -0.073 RESID 31 (L): CA 56.000 56.000 55.711 0.289 RESID 31 (L): CB 41.800 41.800 43.599 -1.798 RESID 31 (L): H 9.020 9.020 8.663 0.357 RESID 32 (T): N 115.700 115.700 116.157 -0.457 RESID 32 (T): CA 59.300 59.300 60.212 -0.912 RESID 32 (T): CB 72.500 72.500 70.360 2.140 RESID 32 (T): H 8.220 8.220 8.019 0.201 RESID 33 (P): HA 4.290 4.290 4.414 -0.124 RESID 33 (P): CA 63.000 63.000 62.515 0.485 RESID 33 (P): CB 32.400 32.400 31.674 0.726 RESID 34 (G): N 109.400 109.400 112.025 -2.625 RESID 34 (G): CA 44.200 44.200 43.598 0.602 RESID 34 (G): H 9.010 9.010 8.133 0.877 RESID 35 (D): N 119.400 119.400 119.816 -0.416 RESID 35 (D): HA 4.330 4.330 4.325 0.005 RESID 35 (D): CA 54.700 54.700 57.662 -2.962 RESID 35 (D): CB 39.400 39.400 41.089 -1.689 RESID 35 (D): H 8.370 8.370 8.320 0.050 RESID 36 (G): N 107.900 107.900 107.040 0.860 RESID 36 (G): CA 46.000 46.000 46.859 -0.859 RESID 36 (G): H 8.750 8.750 8.154 0.596 RESID 37 (V): N 116.200 116.200 116.763 -0.563 RESID 37 (V): HA 4.500 4.500 4.132 0.368 RESID 37 (V): CA 62.500 62.500 64.394 -1.894 RESID 37 (V): CB 35.900 35.900 31.705 4.195 RESID 37 (V): H 8.590 8.590 7.495 1.095 RESID 38 (T): N 126.400 126.400 113.659 12.741 RESID 38 (T): HA 4.210 4.210 4.125 0.085 RESID 38 (T): CA 63.300 63.300 62.386 0.914 RESID 38 (T): CB 65.800 65.800 67.549 -1.749 RESID 38 (T): H 10.650 10.650 7.963 2.687 RESID 39 (K): N 127.000 127.000 127.186 -0.186 RESID 39 (K): CA 53.400 53.400 54.040 -0.640 RESID 39 (K): CB 33.200 33.200 33.217 -0.017 RESID 39 (K): H 8.390 8.390 7.878 0.512 RESID 40 (P): CA 62.200 62.200 62.650 -0.450 RESID 40 (P): CB 33.300 33.300 32.570 0.730 RESID 41 (Q): N 120.900 120.900 114.668 6.232 RESID 41 (Q): HA 4.460 4.460 4.488 -0.028 RESID 41 (Q): CA 53.700 53.700 54.569 -0.869 RESID 41 (Q): CB 31.500 31.500 30.631 0.869 RESID 41 (Q): H 8.750 8.750 8.022 0.728 RESID 42 (A): N 125.700 125.700 122.917 2.783 RESID 42 (A): HA 3.780 3.780 4.316 -0.536 RESID 42 (A): CA 53.400 53.400 52.173 1.227 RESID 42 (A): CB 17.800 17.800 18.464 -0.664 RESID 42 (A): H 8.550 8.550 8.444 0.106 RESID 43 (G): N 109.700 109.700 112.513 -2.813 RESID 43 (G): CA 45.200 45.200 44.820 0.380 RESID 43 (G): H 8.970 8.970 8.992 -0.022 RESID 44 (K): N 120.300 120.300 120.961 -0.661 RESID 44 (K): HA 4.670 4.670 4.551 0.119 RESID 44 (K): CA 53.800 53.800 54.130 -0.330 RESID 44 (K): CB 34.100 34.100 35.622 -1.522 RESID 44 (K): H 7.920 7.920 7.421 0.499 RESID 45 (K): N 120.800 120.800 127.670 -6.870 RESID 45 (K): HA 4.520 4.520 4.388 0.132 RESID 45 (K): CA 56.300 56.300 55.911 0.389 RESID 45 (K): CB 32.900 32.900 31.652 1.248 RESID 45 (K): H 8.340 8.340 8.541 -0.201 RESID 46 (V): N 117.600 117.600 123.361 -5.761 RESID 46 (V): HA 4.560 4.560 4.461 0.099 RESID 46 (V): CA 58.900 58.900 59.071 -0.171 RESID 46 (V): CB 33.900 33.900 34.894 -0.994 RESID 46 (V): H 8.560 8.560 8.720 -0.160 RESID 47 (T): N 115.600 115.600 119.538 -3.938 RESID 47 (T): HA 5.100 5.100 4.872 0.228 RESID 47 (T): CA 61.600 61.600 62.211 -0.611 RESID 47 (T): CB 69.800 69.800 68.995 0.805 RESID 47 (T): H 8.130 8.130 8.538 -0.408 RESID 48 (V): N 118.100 118.100 121.056 -2.956 RESID 48 (V): HA 5.790 5.790 5.275 0.515 RESID 48 (V): CA 58.000 58.000 58.613 -0.613 RESID 48 (V): CB 35.500 35.500 35.898 -0.398 RESID 48 (V): H 9.740 9.740 9.277 0.463 RESID 49 (H): N 119.000 119.000 119.259 -0.259 RESID 49 (H): HA 5.810 5.810 5.030 0.780 RESID 49 (H): CA 54.600 54.600 54.536 0.064 RESID 49 (H): CB 35.600 35.600 33.833 1.767 RESID 49 (H): H 8.630 8.630 9.029 -0.399 RESID 50 (Y): N 116.800 116.800 120.292 -3.492 RESID 50 (Y): HA 6.230 6.230 5.565 0.665 RESID 50 (Y): CA 56.000 56.000 54.882 1.118 RESID 50 (Y): CB 43.500 43.500 40.767 2.733 RESID 50 (Y): H 9.870 9.870 8.066 1.804 RESID 51 (D): N 120.400 120.400 118.866 1.534 RESID 51 (D): HA 4.950 4.950 4.934 0.016 RESID 51 (D): CA 54.400 54.400 52.907 1.493 RESID 51 (D): CB 44.900 44.900 45.267 -0.367 RESID 51 (D): H 8.840 8.840 8.538 0.302 RESID 52 (G): N 112.500 112.500 107.591 4.909 RESID 52 (G): CA 45.300 45.300 44.204 1.096 RESID 52 (G): H 9.130 9.130 8.508 0.622 RESID 53 (R): N 125.200 125.200 120.038 5.162 RESID 53 (R): HA 5.030 5.030 4.589 0.441 RESID 53 (R): CA 53.900 53.900 54.807 -0.907 RESID 53 (R): CB 34.800 34.800 34.745 0.055 RESID 53 (R): H 9.370 9.370 8.511 0.859 RESID 54 (F): N 119.400 119.400 121.841 -2.441 RESID 54 (F): HA 4.240 4.240 4.881 -0.641 RESID 54 (F): CA 57.300 57.300 56.480 0.820 RESID 54 (F): CB 37.700 37.700 38.731 -1.031 RESID 54 (F): H 8.770 8.770 8.741 0.029 RESID 55 (P): HA 4.280 4.280 4.237 0.043 RESID 55 (P): CA 65.700 65.700 64.857 0.843 RESID 55 (P): CB 31.800 31.800 31.815 -0.015 RESID 56 (D): N 113.600 113.600 115.066 -1.466 RESID 56 (D): HA 4.470 4.470 4.466 0.004 RESID 56 (D): CA 53.900 53.900 54.719 -0.819 RESID 56 (D): CB 39.800 39.800 40.606 -0.806 RESID 56 (D): H 7.780 7.780 8.479 -0.699 RESID 57 (G): N 108.700 108.700 106.662 2.038 RESID 57 (G): CA 44.900 44.900 44.633 0.267 RESID 57 (G): H 8.440 8.440 7.824 0.616 RESID 58 (K): N 122.800 122.800 121.019 1.781 RESID 58 (K): HA 4.250 4.250 4.380 -0.130 RESID 58 (K): CA 57.500 57.500 55.926 1.574 RESID 58 (K): CB 32.600 32.600 33.588 -0.988 RESID 58 (K): H 8.230 8.230 8.367 -0.137 RESID 59 (Q): N 125.800 125.800 119.559 6.241 RESID 59 (Q): HA 4.450 4.450 4.784 -0.334 RESID 59 (Q): CA 56.300 56.300 54.943 1.357 RESID 59 (Q): CB 30.900 30.900 31.464 -0.564 RESID 59 (Q): H 8.810 8.810 8.349 0.461 RESID 60 (F): N 121.200 121.200 125.685 -4.485 RESID 60 (F): HA 5.100 5.100 4.601 0.499 RESID 60 (F): CA 56.500 56.500 59.937 -3.437 RESID 60 (F): CB 40.900 40.900 40.135 0.765 RESID 60 (F): H 8.340 8.340 8.929 -0.589 RESID 61 (D): N 119.100 119.100 115.873 3.227 RESID 61 (D): CA 54.700 54.700 53.523 1.177 RESID 61 (D): CB 44.200 44.200 43.158 1.042 RESID 61 (D): H 7.030 7.030 8.025 -0.995 RESID 62 (S): N 117.400 117.400 120.451 -3.051 RESID 62 (S): CA 57.000 57.000 58.437 -1.437 RESID 62 (S): CB 64.800 64.800 62.809 1.991 RESID 62 (S): H 8.100 8.100 8.568 -0.468 RESID 63 (S): N 123.600 123.600 121.501 2.099 RESID 63 (S): HA 4.200 4.200 4.302 -0.102 RESID 63 (S): CA 61.300 61.300 60.402 0.898 RESID 63 (S): CB 61.300 61.300 63.024 -1.724 RESID 63 (S): H 8.070 8.070 8.941 -0.871 RESID 64 (R): N 124.000 124.000 119.658 4.342 RESID 64 (R): HA 3.620 3.620 4.413 -0.793 RESID 64 (R): CA 59.300 59.300 58.994 0.306 RESID 64 (R): CB 28.800 28.800 29.761 -0.961 RESID 64 (R): H 8.810 8.810 8.297 0.513 RESID 65 (S): N 114.600 114.600 113.622 0.978 RESID 65 (S): HA 4.190 4.190 4.377 -0.187 RESID 65 (S): CA 60.700 60.700 60.192 0.508 RESID 65 (S): CB 62.700 62.700 63.135 -0.435 RESID 65 (S): H 7.800 7.800 8.210 -0.410 RESID 66 (R): N 118.000 118.000 119.471 -1.471 RESID 66 (R): HA 4.420 4.420 4.265 0.155 RESID 66 (R): CA 57.100 57.100 55.707 1.393 RESID 66 (R): CB 31.500 31.500 30.446 1.054 RESID 66 (R): H 7.110 7.110 7.485 -0.375 RESID 67 (G): N 106.700 106.700 108.157 -1.457 RESID 67 (G): CA 45.800 45.800 45.531 0.269 RESID 67 (G): H 7.800 7.800 7.937 -0.137 RESID 68 (K): N 117.600 117.600 121.460 -3.860 RESID 68 (K): HA 5.010 5.010 4.558 0.452 RESID 68 (K): CA 53.100 53.100 54.051 -0.952 RESID 68 (K): CB 34.900 34.900 33.316 1.584 RESID 68 (K): H 7.440 7.440 7.654 -0.214 RESID 69 (P): HA 4.060 4.060 5.079 -1.019 RESID 69 (P): CA 62.700 62.700 62.181 0.519 RESID 69 (P): CB 32.300 32.300 32.733 -0.433 RESID 70 (F): N 123.200 123.200 120.510 2.690 RESID 70 (F): HA 5.040 5.040 4.894 0.146 RESID 70 (F): CA 57.100 57.100 57.626 -0.526 RESID 70 (F): CB 42.900 42.900 42.693 0.207 RESID 70 (F): H 9.180 9.180 9.035 0.145 RESID 71 (Q): N 126.000 126.000 127.701 -1.701 RESID 71 (Q): HA 5.750 5.750 5.495 0.255 RESID 71 (Q): CA 53.300 53.300 54.743 -1.443 RESID 71 (Q): CB 32.900 32.900 30.681 2.219 RESID 71 (Q): H 8.020 8.020 8.200 -0.180 RESID 72 (F): N 116.800 116.800 119.763 -2.963 RESID 72 (F): HA 4.700 4.700 4.877 -0.177 RESID 72 (F): CA 55.500 55.500 55.788 -0.288 RESID 72 (F): CB 40.900 40.900 40.802 0.098 RESID 72 (F): H 8.110 8.110 8.812 -0.702 RESID 73 (T): N 118.800 118.800 118.184 0.616 RESID 73 (T): HA 3.960 3.960 4.356 -0.396 RESID 73 (T): CA 62.600 62.600 62.828 -0.228 RESID 73 (T): CB 67.500 67.500 68.748 -1.248 RESID 73 (T): H 9.080 9.080 8.744 0.336 RESID 74 (L): N 132.500 132.500 128.779 3.721 RESID 74 (L): HA 4.140 4.140 3.822 0.318 RESID 74 (L): CA 56.800 56.800 55.808 0.992 RESID 74 (L): CB 41.800 41.800 42.483 -0.684 RESID 74 (L): H 8.220 8.220 8.309 -0.089 RESID 75 (G): N 118.100 118.100 112.040 6.060 RESID 75 (G): CA 46.200 46.200 45.026 1.174 RESID 75 (G): H 9.850 9.850 9.069 0.781 RESID 76 (A): N 120.600 120.600 122.060 -1.460 RESID 76 (A): HA 4.500 4.500 4.837 -0.337 RESID 76 (A): CA 51.900 51.900 50.949 0.951 RESID 76 (A): CB 20.200 20.200 21.279 -1.079 RESID 76 (A): H 7.550 7.550 7.695 -0.145 RESID 77 (G): N 110.500 110.500 105.955 4.545 RESID 77 (G): CA 46.400 46.400 45.399 1.001 RESID 77 (G): H 8.790 8.790 8.622 0.168 RESID 78 (E): N 119.400 119.400 119.303 0.097 RESID 78 (E): HA 4.150 4.150 4.323 -0.173 RESID 78 (E): CA 57.200 57.200 57.706 -0.506 RESID 78 (E): CB 30.900 30.900 29.950 0.950 RESID 78 (E): H 9.240 9.240 8.598 0.642 RESID 79 (V): N 108.600 108.600 113.363 -4.763 RESID 79 (V): HA 4.220 4.220 4.319 -0.099 RESID 79 (V): CA 57.300 57.300 59.801 -2.501 RESID 79 (V): CB 35.400 35.400 34.257 1.143 RESID 79 (V): H 6.760 6.760 7.389 -0.629 RESID 80 (I): N 111.800 111.800 115.509 -3.709 RESID 80 (I): HA 3.800 3.800 3.915 -0.115 RESID 80 (I): CA 61.800 61.800 61.550 0.250 RESID 80 (I): CB 38.000 38.000 38.009 -0.009 RESID 80 (I): H 7.300 7.300 7.769 -0.469 RESID 81 (K): N 124.700 124.700 126.361 -1.661 RESID 81 (K): HA 4.160 4.160 4.021 0.139 RESID 81 (K): CA 59.700 59.700 58.474 1.226 RESID 81 (K): CB 32.800 32.800 31.367 1.433 RESID 81 (K): H 8.880 8.880 8.698 0.182 RESID 82 (G): N 101.700 101.700 108.304 -6.604 RESID 82 (G): CA 47.300 47.300 47.105 0.195 RESID 82 (G): H 9.580 9.580 7.862 1.718 RESID 83 (W): N 119.300 119.300 121.547 -2.247 RESID 83 (W): HA 4.010 4.010 4.446 -0.436 RESID 83 (W): CA 59.300 59.300 56.778 2.522 RESID 83 (W): CB 29.100 29.100 28.602 0.499 RESID 83 (W): H 7.450 7.450 7.442 0.008 RESID 84 (D): N 120.900 120.900 119.406 1.494 RESID 84 (D): HA 4.000 4.000 4.453 -0.453 RESID 84 (D): CA 58.200 58.200 58.086 0.114 RESID 84 (D): CB 41.000 41.000 40.968 0.032 RESID 84 (D): H 7.120 7.120 8.335 -1.215 RESID 85 (Q): N 114.500 114.500 118.572 -4.072 RESID 85 (Q): HA 4.000 4.000 4.065 -0.065 RESID 85 (Q): CA 58.200 58.200 58.443 -0.243 RESID 85 (Q): CB 28.900 28.900 28.853 0.047 RESID 85 (Q): H 8.360 8.360 8.088 0.272 RESID 86 (G): N 106.300 106.300 108.230 -1.930 RESID 86 (G): CA 47.700 47.700 46.947 0.754 RESID 86 (G): H 7.960 7.960 7.910 0.050 RESID 87 (V): N 125.300 125.300 120.933 4.367 RESID 87 (V): HA 3.630 3.630 3.886 -0.256 RESID 87 (V): CA 66.400 66.400 64.576 1.824 RESID 87 (V): CB 30.300 30.300 32.182 -1.883 RESID 87 (V): H 9.090 9.090 8.046 1.044 RESID 88 (A): N 116.500 116.500 122.388 -5.888 RESID 88 (A): HA 3.990 3.990 4.127 -0.137 RESID 88 (A): CA 54.300 54.300 54.811 -0.511 RESID 88 (A): CB 18.600 18.600 18.486 0.114 RESID 88 (A): H 6.750 6.750 7.933 -1.183 RESID 89 (T): N 105.500 105.500 112.760 -7.260 RESID 89 (T): HA 4.520 4.520 4.294 0.226 RESID 89 (T): CA 62.300 62.300 62.993 -0.693 RESID 89 (T): CB 71.100 71.100 69.348 1.752 RESID 89 (T): H 7.400 7.400 7.937 -0.537 RESID 90 (M): N 122.400 122.400 118.015 4.385 RESID 90 (M): CA 56.200 56.200 54.821 1.379 RESID 90 (M): CB 36.800 36.800 35.507 1.293 RESID 90 (M): H 7.550 7.550 7.458 0.092 RESID 91 (T): N 105.200 105.200 109.066 -3.866 RESID 91 (T): HA 5.120 5.120 4.825 0.295 RESID 91 (T): CA 59.800 59.800 59.769 0.031 RESID 91 (T): CB 71.900 71.900 72.362 -0.462 RESID 91 (T): H 7.350 7.350 8.118 -0.768 RESID 92 (L): N 121.200 121.200 122.037 -0.837 RESID 92 (L): HA 3.600 3.600 4.102 -0.502 RESID 92 (L): CA 58.100 58.100 55.722 2.378 RESID 92 (L): CB 43.400 43.400 42.881 0.519 RESID 92 (L): H 8.180 8.180 8.194 -0.014 RESID 93 (G): N 115.800 115.800 111.896 3.904 RESID 93 (G): CA 44.700 44.700 45.389 -0.689 RESID 93 (G): H 8.490 8.490 8.992 -0.502 RESID 94 (E): N 123.700 123.700 120.895 2.805 RESID 94 (E): HA 4.290 4.290 5.055 -0.765 RESID 94 (E): CA 56.100 56.100 54.729 1.371 RESID 94 (E): CB 33.500 33.500 33.125 0.375 RESID 94 (E): H 8.650 8.650 7.661 0.989 RESID 95 (K): N 124.200 124.200 126.982 -2.782 RESID 95 (K): HA 5.560 5.560 5.275 0.285 RESID 95 (K): CA 54.600 54.600 55.117 -0.517 RESID 95 (K): CB 35.300 35.300 36.467 -1.167 RESID 95 (K): H 8.950 8.950 8.726 0.224 RESID 96 (A): N 129.100 129.100 128.687 0.413 RESID 96 (A): HA 4.990 4.990 5.395 -0.405 RESID 96 (A): CA 50.500 50.500 50.203 0.297 RESID 96 (A): CB 23.900 23.900 23.258 0.642 RESID 96 (A): H 9.530 9.530 9.234 0.296 RESID 97 (L): N 122.200 122.200 123.513 -1.313 RESID 97 (L): HA 5.180 5.180 4.723 0.457 RESID 97 (L): CA 53.000 53.000 54.100 -1.100 RESID 97 (L): CB 45.800 45.800 42.997 2.803 RESID 97 (L): H 9.100 9.100 8.707 0.393 RESID 98 (F): N 125.800 125.800 129.651 -3.851 RESID 98 (F): HA 5.700 5.700 5.804 -0.104 RESID 98 (F): CA 56.500 56.500 55.525 0.975 RESID 98 (F): CB 42.300 42.300 43.660 -1.359 RESID 98 (F): H 9.940 9.940 9.511 0.429 RESID 99 (T): N 121.600 121.600 124.263 -2.663 RESID 99 (T): CA 63.500 63.500 62.792 0.708 RESID 99 (T): CB 68.600 68.600 68.399 0.201 RESID 99 (T): H 9.100 9.100 8.300 0.800 RESID 100 (I): N 127.400 127.400 129.624 -2.224 RESID 100 (I): CA 58.700 58.700 56.957 1.743 RESID 100 (I): CB 39.400 39.400 38.200 1.200 RESID 100 (I): H 9.880 9.880 9.146 0.734 RESID 101 (P): CA 62.200 62.200 61.968 0.232 RESID 101 (P): CB 32.500 32.500 32.384 0.116 RESID 102 (Y): N 118.100 118.100 118.786 -0.686 RESID 102 (Y): HA 4.470 4.470 4.144 0.326 RESID 102 (Y): CA 61.100 61.100 60.377 0.723 RESID 102 (Y): CB 37.000 37.000 37.225 -0.225 RESID 102 (Y): H 8.450 8.450 8.469 -0.019 RESID 103 (Q): N 123.800 123.800 118.149 5.651 RESID 103 (Q): HA 4.050 4.050 4.034 0.016 RESID 103 (Q): CA 59.500 59.500 57.671 1.829 RESID 103 (Q): CB 27.300 27.300 28.240 -0.940 RESID 103 (Q): H 9.080 9.080 7.911 1.169 RESID 104 (L): N 116.800 116.800 117.222 -0.422 RESID 104 (L): HA 4.520 4.520 4.597 -0.077 RESID 104 (L): CA 53.100 53.100 53.892 -0.792 RESID 104 (L): CB 43.400 43.400 42.120 1.280 RESID 104 (L): H 7.790 7.790 7.652 0.138 RESID 105 (A): N 125.400 125.400 120.452 4.948 RESID 105 (A): HA 4.470 4.470 4.387 0.083 RESID 105 (A): CA 51.000 51.000 51.670 -0.670 RESID 105 (A): CB 18.900 18.900 20.206 -1.306 RESID 105 (A): H 7.780 7.780 7.315 0.465 RESID 106 (Y): N 122.000 122.000 117.264 4.736 RESID 106 (Y): HA 4.610 4.610 4.343 0.267 RESID 106 (Y): CA 59.300 59.300 58.764 0.536 RESID 106 (Y): CB 37.400 37.400 37.954 -0.554 RESID 106 (Y): H 9.430 9.430 8.466 0.964 RESID 107 (G): N 105.500 105.500 108.030 -2.530 RESID 107 (G): CA 46.500 46.500 46.035 0.465 RESID 107 (G): H 8.490 8.490 8.039 0.451 RESID 108 (E): HA 3.510 3.510 3.968 -0.458 RESID 108 (E): CA 59.500 59.500 59.448 0.052 RESID 108 (E): CB 29.600 29.600 29.790 -0.190 RESID 109 (R): N 115.900 115.900 116.691 -0.791 RESID 109 (R): HA 4.180 4.180 4.265 -0.085 RESID 109 (R): CA 57.400 57.400 55.838 1.562 RESID 109 (R): CB 30.700 30.700 30.396 0.304 RESID 109 (R): H 8.840 8.840 7.803 1.037 RESID 110 (G): N 130.700 130.700 109.603 21.097 RESID 110 (G): CA 44.800 44.800 47.005 -2.205 RESID 110 (G): H 7.140 7.140 8.248 -1.108 RESID 111 (Y): N 119.700 119.700 117.244 2.456 RESID 111 (Y): CA 54.500 54.500 59.381 -4.881 RESID 111 (Y): CB 38.600 38.600 36.307 2.293 RESID 111 (Y): H 8.570 8.570 7.908 0.662 RESID 113 (P): CA 63.800 63.800 64.461 -0.661 RESID 113 (P): CB 34.300 34.300 32.004 2.296 RESID 114 (V): N 122.900 122.900 117.490 5.410 RESID 114 (V): HA 3.850 3.850 4.028 -0.178 RESID 114 (V): CA 65.600 65.600 63.241 2.359 RESID 114 (V): CB 33.000 33.000 32.037 0.963 RESID 114 (V): H 7.870 7.870 7.441 0.429 RESID 115 (I): N 118.100 118.100 121.545 -3.445 RESID 115 (I): CA 56.300 56.300 56.684 -0.384 RESID 115 (I): CB 37.700 37.700 37.460 0.240 RESID 115 (I): H 7.550 7.550 7.703 -0.153 RESID 117 (P): HA 3.620 3.620 4.203 -0.583 RESID 117 (P): CA 63.400 63.400 63.084 0.316 RESID 117 (P): CB 32.800 32.800 31.871 0.929 RESID 118 (K): N 115.100 115.100 117.204 -2.104 RESID 118 (K): HA 2.580 2.580 3.563 -0.983 RESID 118 (K): CA 57.900 57.900 56.748 1.152 RESID 118 (K): CB 29.700 29.700 29.837 -0.137 RESID 118 (K): H 7.330 7.330 8.356 -1.026 RESID 119 (A): N 121.900 121.900 120.286 1.614 RESID 119 (A): HA 4.450 4.450 4.627 -0.177 RESID 119 (A): CA 52.700 52.700 51.084 1.616 RESID 119 (A): CB 20.100 20.100 21.456 -1.356 RESID 119 (A): H 7.900 7.900 7.822 0.078 RESID 120 (T): N 121.800 121.800 117.812 3.988 RESID 120 (T): CA 63.100 63.100 62.519 0.581 RESID 120 (T): CB 69.800 69.800 69.811 -0.011 RESID 120 (T): H 8.170 8.170 8.337 -0.167 RESID 121 (L): N 124.200 124.200 126.488 -2.288 RESID 121 (L): CA 53.100 53.100 52.231 0.869 RESID 121 (L): CB 46.300 46.300 44.882 1.418 RESID 121 (L): H 8.640 8.640 9.034 -0.394 RESID 122 (V): N 122.200 122.200 119.149 3.051 RESID 122 (V): HA 5.290 5.290 4.435 0.855 RESID 122 (V): CA 60.700 60.700 61.568 -0.868 RESID 122 (V): CB 33.300 33.300 32.013 1.287 RESID 122 (V): H 8.860 8.860 8.253 0.607 RESID 123 (F): N 122.900 122.900 126.526 -3.626 RESID 123 (F): HA 5.400 5.400 5.244 0.156 RESID 123 (F): CA 55.400 55.400 56.410 -1.010 RESID 123 (F): CB 44.000 44.000 42.948 1.052 RESID 123 (F): H 9.620 9.620 9.490 0.130 RESID 124 (E): N 125.500 125.500 124.900 0.600 RESID 124 (E): HA 5.900 5.900 4.865 1.035 RESID 124 (E): CA 55.600 55.600 56.067 -0.467 RESID 124 (E): CB 31.800 31.800 30.122 1.678 RESID 124 (E): H 9.180 9.180 8.797 0.383 RESID 125 (V): N 128.100 128.100 119.719 8.381 RESID 125 (V): CA 61.300 61.300 59.881 1.419 RESID 125 (V): CB 35.800 35.800 34.297 1.503 RESID 125 (V): H 9.600 9.600 8.912 0.688 RESID 126 (E): N 128.500 128.500 125.131 3.369 RESID 126 (E): HA 5.630 5.630 5.247 0.383 RESID 126 (E): CA 53.500 53.500 54.758 -1.258 RESID 126 (E): CB 34.000 34.000 34.578 -0.578 RESID 126 (E): H 9.420 9.420 8.995 0.425 RESID 127 (L): N 127.900 127.900 127.885 0.015 RESID 127 (L): CA 55.100 55.100 53.755 1.345 RESID 127 (L): CB 41.400 41.400 42.949 -1.549 RESID 127 (L): H 8.720 8.720 8.974 -0.254 RESID 128 (L): N 128.700 128.700 128.210 0.490 RESID 128 (L): HA 4.400 4.400 4.594 -0.194 RESID 128 (L): CA 55.900 55.900 55.386 0.514 RESID 128 (L): CB 43.700 43.700 42.253 1.447 RESID 128 (L): H 8.690 8.690 8.843 -0.153 RESID 129 (A): N 118.600 118.600 119.345 -0.745 RESID 129 (A): HA 4.460 4.460 4.607 -0.147 RESID 129 (A): CA 52.800 52.800 51.318 1.482 RESID 129 (A): CB 21.100 21.100 21.894 -0.794 RESID 129 (A): H 7.810 7.810 8.043 -0.233 N HA C CA CB H RESID 9 (M): 3.450 0.337 ----- -0.677 1.572 -0.579 RESID 10 (G): 5.364 ----- ----- -0.022 ----- -0.041 RESID 11 (T): -2.269 0.386 ----- -3.490 1.437 -0.010 RESID 12 (L): 3.434 -0.390 ----- 0.165 -2.023 0.223 RESID 13 (E): 0.867 -0.284 ----- 0.597 -0.244 0.267 RESID 14 (A): -1.199 0.294 ----- -0.922 1.965 -0.346 RESID 15 (Q): -0.233 0.135 ----- 0.152 0.416 0.449 RESID 16 (T): 0.142 ----- ----- -0.484 2.297 -0.582 RESID 17 (Q): -0.505 0.035 ----- -0.475 -0.371 0.485 RESID 18 (G): -2.036 ----- ----- -0.381 ----- 0.599 RESID 19 (P): ----- -0.305 ----- 0.876 1.274 ----- RESID 20 (G): -1.356 ----- ----- -0.650 ----- 0.380 RESID 21 (S): -2.618 ----- ----- 4.863 6.871 -4.219 RESID 22 (M): 0.256 ----- ----- -0.943 0.041 0.367 RESID 23 (S): -3.659 0.352 ----- -2.259 0.321 -0.418 RESID 24 (A): 2.357 -0.029 ----- 0.714 0.230 0.503 RESID 25 (Q): -4.658 -0.183 ----- -0.799 -0.367 -0.227 RESID 26 (L): -1.975 -0.014 ----- 0.583 0.305 0.066 RESID 27 (E): -0.812 ----- ----- -0.102 -0.371 0.132 RESID 28 (K): 0.542 -0.287 ----- 0.195 2.101 0.471 RESID 29 (K): 1.546 0.503 ----- -0.079 1.880 0.182 RESID 30 (V): -0.777 -0.272 ----- 0.904 0.218 0.320 RESID 31 (L): -0.296 -0.073 ----- 0.289 -1.798 0.357 RESID 32 (T): -0.457 ----- ----- -0.912 2.140 0.201 RESID 33 (P): ----- -0.124 ----- 0.485 0.726 ----- RESID 34 (G): -2.625 ----- ----- 0.602 ----- 0.877 RESID 35 (D): -0.416 0.005 ----- -2.962 -1.689 0.050 RESID 36 (G): 0.860 ----- ----- -0.859 ----- 0.596 RESID 37 (V): -0.563 0.368 ----- -1.894 4.195 1.095 RESID 38 (T): 12.741 0.085 ----- 0.914 -1.749 2.687 RESID 39 (K): -0.186 ----- ----- -0.640 -0.017 0.512 RESID 40 (P): ----- ----- ----- -0.450 0.730 ----- RESID 41 (Q): 6.232 -0.028 ----- -0.869 0.869 0.728 RESID 42 (A): 2.783 -0.536 ----- 1.227 -0.664 0.106 RESID 43 (G): -2.813 ----- ----- 0.380 ----- -0.022 RESID 44 (K): -0.661 0.119 ----- -0.330 -1.522 0.499 RESID 45 (K): -6.870 0.132 ----- 0.389 1.248 -0.201 RESID 46 (V): -5.761 0.099 ----- -0.171 -0.994 -0.160 RESID 47 (T): -3.938 0.228 ----- -0.611 0.805 -0.408 RESID 48 (V): -2.956 0.515 ----- -0.613 -0.398 0.463 RESID 49 (H): -0.259 0.780 ----- 0.064 1.767 -0.399 RESID 50 (Y): -3.492 0.665 ----- 1.118 2.733 1.804 RESID 51 (D): 1.534 0.016 ----- 1.493 -0.367 0.302 RESID 52 (G): 4.909 ----- ----- 1.096 ----- 0.622 RESID 53 (R): 5.162 0.441 ----- -0.907 0.055 0.859 RESID 54 (F): -2.441 -0.641 ----- 0.820 -1.031 0.029 RESID 55 (P): ----- 0.043 ----- 0.843 -0.015 ----- RESID 56 (D): -1.466 0.004 ----- -0.819 -0.806 -0.699 RESID 57 (G): 2.038 ----- ----- 0.267 ----- 0.616 RESID 58 (K): 1.781 -0.130 ----- 1.574 -0.988 -0.137 RESID 59 (Q): 6.241 -0.334 ----- 1.357 -0.564 0.461 RESID 60 (F): -4.485 0.499 ----- -3.437 0.765 -0.589 RESID 61 (D): 3.227 ----- ----- 1.177 1.042 -0.995 RESID 62 (S): -3.051 ----- ----- -1.437 1.991 -0.468 RESID 63 (S): 2.099 -0.102 ----- 0.898 -1.724 -0.871 RESID 64 (R): 4.342 -0.793 ----- 0.306 -0.961 0.513 RESID 65 (S): 0.978 -0.187 ----- 0.508 -0.435 -0.410 RESID 66 (R): -1.471 0.155 ----- 1.393 1.054 -0.375 RESID 67 (G): -1.457 ----- ----- 0.269 ----- -0.137 RESID 68 (K): -3.860 0.452 ----- -0.952 1.584 -0.214 RESID 69 (P): ----- -1.019 ----- 0.519 -0.433 ----- RESID 70 (F): 2.690 0.146 ----- -0.526 0.207 0.145 RESID 71 (Q): -1.701 0.255 ----- -1.443 2.219 -0.180 RESID 72 (F): -2.963 -0.177 ----- -0.288 0.098 -0.702 RESID 73 (T): 0.616 -0.396 ----- -0.228 -1.248 0.336 RESID 74 (L): 3.721 0.318 ----- 0.992 -0.684 -0.089 RESID 75 (G): 6.060 ----- ----- 1.174 ----- 0.781 RESID 76 (A): -1.460 -0.337 ----- 0.951 -1.079 -0.145 RESID 77 (G): 4.545 ----- ----- 1.001 ----- 0.168 RESID 78 (E): 0.097 -0.173 ----- -0.506 0.950 0.642 RESID 79 (V): -4.763 -0.099 ----- -2.501 1.143 -0.629 RESID 80 (I): -3.709 -0.115 ----- 0.250 -0.009 -0.469 RESID 81 (K): -1.661 0.139 ----- 1.226 1.433 0.182 RESID 82 (G): -6.604 ----- ----- 0.195 ----- 1.718 RESID 83 (W): -2.247 -0.436 ----- 2.522 0.499 0.008 RESID 84 (D): 1.494 -0.453 ----- 0.114 0.032 -1.215 RESID 85 (Q): -4.072 -0.065 ----- -0.243 0.047 0.272 RESID 86 (G): -1.930 ----- ----- 0.754 ----- 0.050 RESID 87 (V): 4.367 -0.256 ----- 1.824 -1.883 1.044 RESID 88 (A): -5.888 -0.137 ----- -0.511 0.114 -1.183 RESID 89 (T): -7.260 0.226 ----- -0.693 1.752 -0.537 RESID 90 (M): 4.385 ----- ----- 1.379 1.293 0.092 RESID 91 (T): -3.866 0.295 ----- 0.031 -0.462 -0.768 RESID 92 (L): -0.837 -0.502 ----- 2.378 0.519 -0.014 RESID 93 (G): 3.904 ----- ----- -0.689 ----- -0.502 RESID 94 (E): 2.805 -0.765 ----- 1.371 0.375 0.989 RESID 95 (K): -2.782 0.285 ----- -0.517 -1.167 0.224 RESID 96 (A): 0.413 -0.405 ----- 0.297 0.642 0.296 RESID 97 (L): -1.313 0.457 ----- -1.100 2.803 0.393 RESID 98 (F): -3.851 -0.104 ----- 0.975 -1.359 0.429 RESID 99 (T): -2.663 ----- ----- 0.708 0.201 0.800 RESID 100 (I): -2.224 ----- ----- 1.743 1.200 0.734 RESID 101 (P): ----- ----- ----- 0.232 0.116 ----- RESID 102 (Y): -0.686 0.326 ----- 0.723 -0.225 -0.019 RESID 103 (Q): 5.651 0.016 ----- 1.829 -0.940 1.169 RESID 104 (L): -0.422 -0.077 ----- -0.792 1.280 0.138 RESID 105 (A): 4.948 0.083 ----- -0.670 -1.306 0.465 RESID 106 (Y): 4.736 0.267 ----- 0.536 -0.554 0.964 RESID 107 (G): -2.530 ----- ----- 0.465 ----- 0.451 RESID 108 (E): ----- -0.458 ----- 0.052 -0.190 ----- RESID 109 (R): -0.791 -0.085 ----- 1.562 0.304 1.037 RESID 110 (G): 21.097 ----- ----- -2.205 ----- -1.108 RESID 111 (Y): 2.456 ----- ----- -4.881 2.293 0.662 RESID 113 (P): ----- ----- ----- -0.661 2.296 ----- RESID 114 (V): 5.410 -0.178 ----- 2.359 0.963 0.429 RESID 115 (I): -3.445 ----- ----- -0.384 0.240 -0.153 RESID 117 (P): ----- -0.583 ----- 0.316 0.929 ----- RESID 118 (K): -2.104 -0.983 ----- 1.152 -0.137 -1.026 RESID 119 (A): 1.614 -0.177 ----- 1.616 -1.356 0.078 RESID 120 (T): 3.988 ----- ----- 0.581 -0.011 -0.167 RESID 121 (L): -2.288 ----- ----- 0.869 1.418 -0.394 RESID 122 (V): 3.051 0.855 ----- -0.868 1.287 0.607 RESID 123 (F): -3.626 0.156 ----- -1.010 1.052 0.130 RESID 124 (E): 0.600 1.035 ----- -0.467 1.678 0.383 RESID 125 (V): 8.381 ----- ----- 1.419 1.503 0.688 RESID 126 (E): 3.369 0.383 ----- -1.258 -0.578 0.425 RESID 127 (L): 0.015 ----- ----- 1.345 -1.549 -0.254 RESID 128 (L): 0.490 -0.194 ----- 0.514 1.447 -0.153 RESID 129 (A): -0.745 -0.147 ----- 1.482 -0.794 -0.233 DATA CS_STAT_INFO N RMS: 4.012 ppm Count: 110 Average Difference: -0.216 +/- 4.025 ppm DATA CS_STAT_INFO HA RMS: 0.453 ppm Count: 113 Average Difference: -0.028 +/- 0.455 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.313 ppm Count: 120 Average Difference: -0.079 +/- 1.316 ppm DATA CS_STAT_INFO CB RMS: 1.425 ppm Count: 104 Average Difference: -0.390 +/- 1.377 ppm DATA CS_STAT_INFO HN RMS: 0.750 ppm Count: 110 Average Difference: -0.112 +/- 0.746 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 8 (H): CA 54.700 54.700 55.521 -0.821 RESID 8 (H): CB 31.200 31.200 31.014 0.186 RESID 9 (M): N 120.000 120.000 122.129 -2.129 RESID 9 (M): HA 4.280 4.280 4.851 -0.571 RESID 9 (M): CA 55.500 55.500 55.256 0.244 RESID 9 (M): CB 32.500 32.500 34.067 -1.567 RESID 9 (M): H 8.110 8.110 8.802 -0.692 RESID 10 (G): N 109.800 109.800 109.692 0.108 RESID 10 (G): CA 45.300 45.300 44.806 0.494 RESID 10 (G): H 8.440 8.440 8.728 -0.288 RESID 11 (T): N 113.600 113.600 116.643 -3.043 RESID 11 (T): HA 4.330 4.330 4.559 -0.229 RESID 11 (T): CA 62.000 62.000 62.130 -0.130 RESID 11 (T): CB 69.900 69.900 70.661 -0.761 RESID 11 (T): H 8.070 8.070 8.231 -0.161 RESID 12 (L): N 124.200 124.200 125.334 -1.134 RESID 12 (L): HA 4.320 4.320 4.709 -0.389 RESID 12 (L): CA 55.500 55.500 54.250 1.250 RESID 12 (L): CB 42.100 42.100 43.560 -1.460 RESID 12 (L): H 8.380 8.380 8.321 0.059 RESID 13 (E): N 121.600 121.600 122.803 -1.203 RESID 13 (E): HA 4.200 4.200 4.543 -0.343 RESID 13 (E): CA 56.900 56.900 55.775 1.125 RESID 13 (E): CB 30.000 30.000 30.565 -0.565 RESID 13 (E): H 8.430 8.430 8.502 -0.072 RESID 14 (A): N 124.400 124.400 124.616 -0.216 RESID 14 (A): HA 4.270 4.270 4.504 -0.234 RESID 14 (A): CA 52.700 52.700 51.415 1.285 RESID 14 (A): CB 19.100 19.100 20.422 -1.322 RESID 14 (A): H 8.290 8.290 8.169 0.121 RESID 15 (Q): N 119.100 119.100 121.252 -2.152 RESID 15 (Q): HA 4.390 4.390 4.332 0.058 RESID 15 (Q): CA 56.000 56.000 55.629 0.371 RESID 15 (Q): CB 29.400 29.400 28.157 1.243 RESID 15 (Q): H 8.370 8.370 8.588 -0.218 RESID 16 (T): N 114.900 114.900 115.677 -0.777 RESID 16 (T): CA 62.100 62.100 61.214 0.886 RESID 16 (T): CB 69.800 69.800 69.293 0.507 RESID 16 (T): H 8.200 8.200 8.378 -0.178 RESID 17 (Q): N 122.200 122.200 123.280 -1.080 RESID 17 (Q): HA 4.430 4.430 4.299 0.131 RESID 17 (Q): CA 55.600 55.600 56.017 -0.416 RESID 17 (Q): CB 29.700 29.700 27.509 2.191 RESID 17 (Q): H 8.420 8.420 8.405 0.015 RESID 18 (G): N 110.100 110.100 111.012 -0.912 RESID 18 (G): CA 44.600 44.600 44.886 -0.286 RESID 18 (G): H 8.360 8.360 8.042 0.318 RESID 19 (P): HA 4.440 4.440 4.401 0.039 RESID 19 (P): CA 63.600 63.600 62.733 0.868 RESID 19 (P): CB 32.000 32.000 30.671 1.329 RESID 20 (G): N 109.400 109.400 113.977 -4.577 RESID 20 (G): CA 45.300 45.300 44.935 0.365 RESID 20 (G): H 8.630 8.630 8.114 0.516 RESID 21 (S): N 115.400 115.400 115.604 -0.204 RESID 21 (S): CA 63.800 63.800 60.253 3.547 RESID 21 (S): CB 69.800 69.800 63.594 6.206 RESID 21 (S): H 4.180 4.180 8.029 -3.849 RESID 22 (M): N 121.900 121.900 120.843 1.057 RESID 22 (M): CA 55.500 55.500 54.931 0.570 RESID 22 (M): CB 32.800 32.800 33.333 -0.533 RESID 22 (M): H 8.440 8.440 7.762 0.678 RESID 23 (S): N 116.600 116.600 118.118 -1.518 RESID 23 (S): HA 4.400 4.400 4.177 0.223 RESID 23 (S): CA 58.300 58.300 60.657 -2.357 RESID 23 (S): CB 63.700 63.700 63.608 0.092 RESID 23 (S): H 8.290 8.290 8.761 -0.471 RESID 24 (A): N 125.700 125.700 121.346 4.354 RESID 24 (A): HA 4.290 4.290 4.465 -0.175 RESID 24 (A): CA 52.100 52.100 51.426 0.674 RESID 24 (A): CB 19.300 19.300 19.362 -0.062 RESID 24 (A): H 8.200 8.200 7.717 0.483 RESID 25 (Q): N 118.300 118.300 122.488 -4.188 RESID 25 (Q): HA 4.510 4.510 4.551 -0.040 RESID 25 (Q): CA 54.200 54.200 54.823 -0.623 RESID 25 (Q): CB 31.300 31.300 31.058 0.242 RESID 25 (Q): H 8.280 8.280 8.479 -0.199 RESID 26 (L): N 122.100 122.100 124.411 -2.311 RESID 26 (L): HA 4.460 4.460 4.470 -0.010 RESID 26 (L): CA 55.300 55.300 54.767 0.533 RESID 26 (L): CB 43.500 43.500 43.525 -0.025 RESID 26 (L): H 8.480 8.480 8.364 0.116 RESID 27 (E): N 125.300 125.300 125.324 -0.024 RESID 27 (E): CA 55.300 55.300 55.269 0.031 RESID 27 (E): CB 32.400 32.400 33.249 -0.849 RESID 27 (E): H 8.240 8.240 8.260 -0.020 RESID 28 (K): N 125.000 125.000 122.236 2.764 RESID 28 (K): HA 4.610 4.610 5.416 -0.806 RESID 28 (K): CA 54.500 54.500 55.059 -0.559 RESID 28 (K): CB 35.700 35.700 34.635 1.065 RESID 28 (K): H 8.810 8.810 8.564 0.246 RESID 29 (K): N 128.100 128.100 126.351 1.749 RESID 29 (K): HA 5.030 5.030 4.650 0.380 RESID 29 (K): CA 55.000 55.000 54.782 0.218 RESID 29 (K): CB 36.200 36.200 35.204 0.996 RESID 29 (K): H 8.850 8.850 8.810 0.040 RESID 30 (V): N 127.200 127.200 126.107 1.093 RESID 30 (V): HA 3.660 3.660 3.947 -0.287 RESID 30 (V): CA 64.800 64.800 63.586 1.214 RESID 30 (V): CB 31.600 31.600 32.633 -1.033 RESID 30 (V): H 9.170 9.170 8.834 0.336 RESID 31 (L): N 129.800 129.800 128.932 0.868 RESID 31 (L): HA 4.440 4.440 4.688 -0.248 RESID 31 (L): CA 56.000 56.000 55.188 0.812 RESID 31 (L): CB 41.800 41.800 43.898 -2.099 RESID 31 (L): H 9.020 9.020 8.874 0.146 RESID 32 (T): N 115.700 115.700 115.700 0.000 RESID 32 (T): CA 59.300 59.300 60.557 -1.257 RESID 32 (T): CB 72.500 72.500 70.624 1.877 RESID 32 (T): H 8.220 8.220 8.243 -0.023 RESID 33 (P): HA 4.290 4.290 4.521 -0.231 RESID 33 (P): CA 63.000 63.000 62.315 0.685 RESID 33 (P): CB 32.400 32.400 32.302 0.098 RESID 34 (G): N 109.400 109.400 110.153 -0.753 RESID 34 (G): CA 44.200 44.200 43.424 0.776 RESID 34 (G): H 9.010 9.010 8.327 0.683 RESID 35 (D): N 119.400 119.400 119.360 0.040 RESID 35 (D): HA 4.330 4.330 4.354 -0.024 RESID 35 (D): CA 54.700 54.700 56.263 -1.563 RESID 35 (D): CB 39.400 39.400 41.224 -1.824 RESID 35 (D): H 8.370 8.370 8.165 0.205 RESID 36 (G): N 107.900 107.900 106.783 1.117 RESID 36 (G): CA 46.000 46.000 45.935 0.065 RESID 36 (G): H 8.750 8.750 7.955 0.795 RESID 37 (V): N 116.200 116.200 117.330 -1.130 RESID 37 (V): HA 4.500 4.500 4.153 0.347 RESID 37 (V): CA 62.500 62.500 63.445 -0.945 RESID 37 (V): CB 35.900 35.900 31.751 4.149 RESID 37 (V): H 8.590 8.590 7.660 0.930 RESID 38 (T): N 126.400 126.400 112.703 13.697 RESID 38 (T): HA 4.210 4.210 4.216 -0.006 RESID 38 (T): CA 63.300 63.300 62.852 0.448 RESID 38 (T): CB 65.800 65.800 69.357 -3.557 RESID 38 (T): H 10.650 10.650 7.570 3.080 RESID 39 (K): N 127.000 127.000 124.465 2.535 RESID 39 (K): CA 53.400 53.400 53.356 0.044 RESID 39 (K): CB 33.200 33.200 32.713 0.487 RESID 39 (K): H 8.390 8.390 8.184 0.206 RESID 40 (P): CA 62.200 62.200 62.220 -0.020 RESID 40 (P): CB 33.300 33.300 32.913 0.387 RESID 41 (Q): N 120.900 120.900 117.750 3.150 RESID 41 (Q): HA 4.460 4.460 4.447 0.013 RESID 41 (Q): CA 53.700 53.700 54.492 -0.792 RESID 41 (Q): CB 31.500 31.500 31.201 0.299 RESID 41 (Q): H 8.750 8.750 8.236 0.514 RESID 42 (A): N 125.700 125.700 124.340 1.360 RESID 42 (A): HA 3.780 3.780 4.912 -1.132 RESID 42 (A): CA 53.400 53.400 52.042 1.358 RESID 42 (A): CB 17.800 17.800 17.811 -0.011 RESID 42 (A): H 8.550 8.550 8.639 -0.089 RESID 43 (G): N 109.700 109.700 112.750 -3.050 RESID 43 (G): CA 45.200 45.200 44.984 0.216 RESID 43 (G): H 8.970 8.970 8.736 0.234 RESID 44 (K): N 120.300 120.300 123.832 -3.532 RESID 44 (K): HA 4.670 4.670 4.296 0.374 RESID 44 (K): CA 53.800 53.800 55.671 -1.871 RESID 44 (K): CB 34.100 34.100 33.175 0.925 RESID 44 (K): H 7.920 7.920 7.498 0.422 RESID 45 (K): N 120.800 120.800 126.864 -6.064 RESID 45 (K): HA 4.520 4.520 4.199 0.321 RESID 45 (K): CA 56.300 56.300 56.077 0.223 RESID 45 (K): CB 32.900 32.900 31.984 0.916 RESID 45 (K): H 8.340 8.340 8.578 -0.238 RESID 46 (V): N 117.600 117.600 123.776 -6.176 RESID 46 (V): HA 4.560 4.560 4.457 0.103 RESID 46 (V): CA 58.900 58.900 59.383 -0.483 RESID 46 (V): CB 33.900 33.900 33.572 0.328 RESID 46 (V): H 8.560 8.560 8.577 -0.017 RESID 47 (T): N 115.600 115.600 122.395 -6.795 RESID 47 (T): HA 5.100 5.100 4.758 0.342 RESID 47 (T): CA 61.600 61.600 62.605 -1.005 RESID 47 (T): CB 69.800 69.800 68.608 1.192 RESID 47 (T): H 8.130 8.130 8.401 -0.271 RESID 48 (V): N 118.100 118.100 120.521 -2.421 RESID 48 (V): HA 5.790 5.790 5.192 0.598 RESID 48 (V): CA 58.000 58.000 58.364 -0.364 RESID 48 (V): CB 35.500 35.500 35.626 -0.126 RESID 48 (V): H 9.740 9.740 9.163 0.577 RESID 49 (H): N 119.000 119.000 117.964 1.036 RESID 49 (H): HA 5.810 5.810 4.860 0.950 RESID 49 (H): CA 54.600 54.600 54.142 0.458 RESID 49 (H): CB 35.600 35.600 33.978 1.622 RESID 49 (H): H 8.630 8.630 8.358 0.272 RESID 50 (Y): N 116.800 116.800 123.072 -6.272 RESID 50 (Y): HA 6.230 6.230 5.375 0.855 RESID 50 (Y): CA 56.000 56.000 56.275 -0.275 RESID 50 (Y): CB 43.500 43.500 41.405 2.095 RESID 50 (Y): H 9.870 9.870 8.644 1.226 RESID 51 (D): N 120.400 120.400 119.370 1.030 RESID 51 (D): HA 4.950 4.950 4.840 0.110 RESID 51 (D): CA 54.400 54.400 52.699 1.702 RESID 51 (D): CB 44.900 44.900 45.517 -0.617 RESID 51 (D): H 8.840 8.840 8.742 0.098 RESID 52 (G): N 112.500 112.500 107.879 4.621 RESID 52 (G): CA 45.300 45.300 44.019 1.281 RESID 52 (G): H 9.130 9.130 8.467 0.663 RESID 53 (R): N 125.200 125.200 123.332 1.868 RESID 53 (R): HA 5.030 5.030 4.733 0.297 RESID 53 (R): CA 53.900 53.900 54.414 -0.514 RESID 53 (R): CB 34.800 34.800 34.596 0.204 RESID 53 (R): H 9.370 9.370 8.618 0.752 RESID 54 (F): N 119.400 119.400 123.072 -3.672 RESID 54 (F): HA 4.240 4.240 4.883 -0.642 RESID 54 (F): CA 57.300 57.300 56.657 0.643 RESID 54 (F): CB 37.700 37.700 38.788 -1.088 RESID 54 (F): H 8.770 8.770 9.187 -0.417 RESID 55 (P): HA 4.280 4.280 4.191 0.089 RESID 55 (P): CA 65.700 65.700 65.071 0.629 RESID 55 (P): CB 31.800 31.800 31.535 0.265 RESID 56 (D): N 113.600 113.600 116.239 -2.639 RESID 56 (D): HA 4.470 4.470 4.446 0.024 RESID 56 (D): CA 53.900 53.900 54.705 -0.805 RESID 56 (D): CB 39.800 39.800 41.035 -1.234 RESID 56 (D): H 7.780 7.780 8.227 -0.447 RESID 57 (G): N 108.700 108.700 108.567 0.133 RESID 57 (G): CA 44.900 44.900 44.672 0.228 RESID 57 (G): H 8.440 8.440 8.179 0.261 RESID 58 (K): N 122.800 122.800 123.029 -0.229 RESID 58 (K): HA 4.250 4.250 4.372 -0.122 RESID 58 (K): CA 57.500 57.500 56.651 0.849 RESID 58 (K): CB 32.600 32.600 33.216 -0.616 RESID 58 (K): H 8.230 8.230 8.253 -0.023 RESID 59 (Q): N 125.800 125.800 122.669 3.131 RESID 59 (Q): HA 4.450 4.450 4.747 -0.297 RESID 59 (Q): CA 56.300 56.300 54.632 1.668 RESID 59 (Q): CB 30.900 30.900 31.005 -0.105 RESID 59 (Q): H 8.810 8.810 8.405 0.405 RESID 60 (F): N 121.200 121.200 121.429 -0.229 RESID 60 (F): HA 5.100 5.100 4.576 0.524 RESID 60 (F): CA 56.500 56.500 58.524 -2.024 RESID 60 (F): CB 40.900 40.900 39.545 1.355 RESID 60 (F): H 8.340 8.340 8.950 -0.610 RESID 61 (D): N 119.100 119.100 119.380 -0.280 RESID 61 (D): CA 54.700 54.700 54.000 0.700 RESID 61 (D): CB 44.200 44.200 42.860 1.340 RESID 61 (D): H 7.030 7.030 7.240 -0.210 RESID 62 (S): N 117.400 117.400 119.731 -2.331 RESID 62 (S): CA 57.000 57.000 57.013 -0.013 RESID 62 (S): CB 64.800 64.800 63.059 1.740 RESID 62 (S): H 8.100 8.100 8.512 -0.412 RESID 63 (S): N 123.600 123.600 124.845 -1.245 RESID 63 (S): HA 4.200 4.200 4.409 -0.209 RESID 63 (S): CA 61.300 61.300 60.460 0.840 RESID 63 (S): CB 61.300 61.300 63.507 -2.207 RESID 63 (S): H 8.070 8.070 8.931 -0.861 RESID 64 (R): N 124.000 124.000 120.986 3.014 RESID 64 (R): HA 3.620 3.620 4.412 -0.792 RESID 64 (R): CA 59.300 59.300 58.758 0.542 RESID 64 (R): CB 28.800 28.800 29.518 -0.718 RESID 64 (R): H 8.810 8.810 8.462 0.348 RESID 65 (S): N 114.600 114.600 115.169 -0.569 RESID 65 (S): HA 4.190 4.190 4.336 -0.146 RESID 65 (S): CA 60.700 60.700 60.100 0.600 RESID 65 (S): CB 62.700 62.700 63.014 -0.314 RESID 65 (S): H 7.800 7.800 7.978 -0.178 RESID 66 (R): N 118.000 118.000 120.086 -2.086 RESID 66 (R): HA 4.420 4.420 4.263 0.157 RESID 66 (R): CA 57.100 57.100 56.380 0.720 RESID 66 (R): CB 31.500 31.500 30.226 1.274 RESID 66 (R): H 7.110 7.110 7.384 -0.274 RESID 67 (G): N 106.700 106.700 107.368 -0.668 RESID 67 (G): CA 45.800 45.800 45.614 0.186 RESID 67 (G): H 7.800 7.800 7.881 -0.081 RESID 68 (K): N 117.600 117.600 121.232 -3.632 RESID 68 (K): HA 5.010 5.010 4.771 0.239 RESID 68 (K): CA 53.100 53.100 53.076 0.024 RESID 68 (K): CB 34.900 34.900 33.944 0.956 RESID 68 (K): H 7.440 7.440 7.958 -0.518 RESID 69 (P): HA 4.060 4.060 4.726 -0.666 RESID 69 (P): CA 62.700 62.700 62.035 0.665 RESID 69 (P): CB 32.300 32.300 32.701 -0.401 RESID 70 (F): N 123.200 123.200 119.675 3.525 RESID 70 (F): HA 5.040 5.040 4.939 0.101 RESID 70 (F): CA 57.100 57.100 57.083 0.017 RESID 70 (F): CB 42.900 42.900 43.117 -0.216 RESID 70 (F): H 9.180 9.180 8.981 0.199 RESID 71 (Q): N 126.000 126.000 126.128 -0.128 RESID 71 (Q): HA 5.750 5.750 5.434 0.316 RESID 71 (Q): CA 53.300 53.300 54.203 -0.903 RESID 71 (Q): CB 32.900 32.900 31.317 1.583 RESID 71 (Q): H 8.020 8.020 8.086 -0.066 RESID 72 (F): N 116.800 116.800 119.709 -2.909 RESID 72 (F): HA 4.700 4.700 4.827 -0.127 RESID 72 (F): CA 55.500 55.500 56.026 -0.526 RESID 72 (F): CB 40.900 40.900 41.593 -0.693 RESID 72 (F): H 8.110 8.110 8.868 -0.758 RESID 73 (T): N 118.800 118.800 119.214 -0.414 RESID 73 (T): HA 3.960 3.960 4.319 -0.359 RESID 73 (T): CA 62.600 62.600 63.732 -1.132 RESID 73 (T): CB 67.500 67.500 68.348 -0.848 RESID 73 (T): H 9.080 9.080 8.802 0.278 RESID 74 (L): N 132.500 132.500 129.272 3.228 RESID 74 (L): HA 4.140 4.140 3.966 0.174 RESID 74 (L): CA 56.800 56.800 55.588 1.212 RESID 74 (L): CB 41.800 41.800 42.557 -0.757 RESID 74 (L): H 8.220 8.220 8.241 -0.021 RESID 75 (G): N 118.100 118.100 113.939 4.161 RESID 75 (G): CA 46.200 46.200 45.200 1.000 RESID 75 (G): H 9.850 9.850 8.823 1.027 RESID 76 (A): N 120.600 120.600 122.737 -2.137 RESID 76 (A): HA 4.500 4.500 4.774 -0.274 RESID 76 (A): CA 51.900 51.900 50.703 1.197 RESID 76 (A): CB 20.200 20.200 21.117 -0.917 RESID 76 (A): H 7.550 7.550 7.468 0.082 RESID 77 (G): N 110.500 110.500 107.902 2.598 RESID 77 (G): CA 46.400 46.400 45.500 0.900 RESID 77 (G): H 8.790 8.790 8.704 0.085 RESID 78 (E): N 119.400 119.400 121.069 -1.669 RESID 78 (E): HA 4.150 4.150 4.375 -0.225 RESID 78 (E): CA 57.200 57.200 57.591 -0.391 RESID 78 (E): CB 30.900 30.900 30.406 0.494 RESID 78 (E): H 9.240 9.240 8.435 0.805 RESID 79 (V): N 108.600 108.600 114.334 -5.734 RESID 79 (V): HA 4.220 4.220 4.469 -0.249 RESID 79 (V): CA 57.300 57.300 60.043 -2.743 RESID 79 (V): CB 35.400 35.400 34.056 1.344 RESID 79 (V): H 6.760 6.760 7.557 -0.797 RESID 80 (I): N 111.800 111.800 115.210 -3.410 RESID 80 (I): HA 3.800 3.800 3.909 -0.109 RESID 80 (I): CA 61.800 61.800 61.587 0.213 RESID 80 (I): CB 38.000 38.000 38.158 -0.158 RESID 80 (I): H 7.300 7.300 7.894 -0.594 RESID 81 (K): N 124.700 124.700 126.044 -1.344 RESID 81 (K): HA 4.160 4.160 3.987 0.173 RESID 81 (K): CA 59.700 59.700 58.937 0.763 RESID 81 (K): CB 32.800 32.800 31.489 1.311 RESID 81 (K): H 8.880 8.880 8.746 0.134 RESID 82 (G): N 101.700 101.700 107.522 -5.822 RESID 82 (G): CA 47.300 47.300 47.242 0.057 RESID 82 (G): H 9.580 9.580 7.968 1.612 RESID 83 (W): N 119.300 119.300 122.039 -2.739 RESID 83 (W): HA 4.010 4.010 4.589 -0.579 RESID 83 (W): CA 59.300 59.300 57.057 2.243 RESID 83 (W): CB 29.100 29.100 28.681 0.419 RESID 83 (W): H 7.450 7.450 7.501 -0.051 RESID 84 (D): N 120.900 120.900 120.501 0.399 RESID 84 (D): HA 4.000 4.000 4.506 -0.506 RESID 84 (D): CA 58.200 58.200 58.096 0.104 RESID 84 (D): CB 41.000 41.000 41.003 -0.003 RESID 84 (D): H 7.120 7.120 8.494 -1.374 RESID 85 (Q): N 114.500 114.500 118.721 -4.221 RESID 85 (Q): HA 4.000 4.000 4.016 -0.016 RESID 85 (Q): CA 58.200 58.200 58.464 -0.264 RESID 85 (Q): CB 28.900 28.900 28.845 0.055 RESID 85 (Q): H 8.360 8.360 8.300 0.060 RESID 86 (G): N 106.300 106.300 107.372 -1.072 RESID 86 (G): CA 47.700 47.700 47.198 0.502 RESID 86 (G): H 7.960 7.960 8.169 -0.209 RESID 87 (V): N 125.300 125.300 116.724 8.576 RESID 87 (V): HA 3.630 3.630 3.973 -0.343 RESID 87 (V): CA 66.400 66.400 64.278 2.122 RESID 87 (V): CB 30.300 30.300 31.558 -1.258 RESID 87 (V): H 9.090 9.090 8.050 1.040 RESID 88 (A): N 116.500 116.500 123.098 -6.598 RESID 88 (A): HA 3.990 3.990 4.219 -0.229 RESID 88 (A): CA 54.300 54.300 54.221 0.079 RESID 88 (A): CB 18.600 18.600 18.663 -0.063 RESID 88 (A): H 6.750 6.750 8.171 -1.421 RESID 89 (T): N 105.500 105.500 113.089 -7.589 RESID 89 (T): HA 4.520 4.520 4.310 0.210 RESID 89 (T): CA 62.300 62.300 61.597 0.702 RESID 89 (T): CB 71.100 71.100 68.786 2.314 RESID 89 (T): H 7.400 7.400 8.068 -0.668 RESID 90 (M): N 122.400 122.400 117.911 4.489 RESID 90 (M): CA 56.200 56.200 54.073 2.127 RESID 90 (M): CB 36.800 36.800 36.251 0.549 RESID 90 (M): H 7.550 7.550 7.374 0.176 RESID 91 (T): N 105.200 105.200 109.151 -3.951 RESID 91 (T): HA 5.120 5.120 4.617 0.503 RESID 91 (T): CA 59.800 59.800 59.774 0.026 RESID 91 (T): CB 71.900 71.900 71.925 -0.025 RESID 91 (T): H 7.350 7.350 8.358 -1.008 RESID 92 (L): N 121.200 121.200 122.801 -1.601 RESID 92 (L): HA 3.600 3.600 3.780 -0.180 RESID 92 (L): CA 58.100 58.100 56.429 1.671 RESID 92 (L): CB 43.400 43.400 41.732 1.668 RESID 92 (L): H 8.180 8.180 8.380 -0.200 RESID 93 (G): N 115.800 115.800 114.032 1.768 RESID 93 (G): CA 44.700 44.700 45.112 -0.412 RESID 93 (G): H 8.490 8.490 8.932 -0.442 RESID 94 (E): N 123.700 123.700 121.285 2.415 RESID 94 (E): HA 4.290 4.290 4.665 -0.375 RESID 94 (E): CA 56.100 56.100 56.087 0.013 RESID 94 (E): CB 33.500 33.500 32.208 1.292 RESID 94 (E): H 8.650 8.650 7.891 0.759 RESID 95 (K): N 124.200 124.200 125.471 -1.271 RESID 95 (K): HA 5.560 5.560 5.392 0.168 RESID 95 (K): CA 54.600 54.600 55.291 -0.691 RESID 95 (K): CB 35.300 35.300 36.565 -1.265 RESID 95 (K): H 8.950 8.950 8.855 0.095 RESID 96 (A): N 129.100 129.100 128.102 0.998 RESID 96 (A): HA 4.990 4.990 4.881 0.109 RESID 96 (A): CA 50.500 50.500 51.020 -0.520 RESID 96 (A): CB 23.900 23.900 23.186 0.713 RESID 96 (A): H 9.530 9.530 9.150 0.380 RESID 97 (L): N 122.200 122.200 123.026 -0.826 RESID 97 (L): HA 5.180 5.180 4.737 0.443 RESID 97 (L): CA 53.000 53.000 54.327 -1.327 RESID 97 (L): CB 45.800 45.800 43.209 2.591 RESID 97 (L): H 9.100 9.100 8.561 0.539 RESID 98 (F): N 125.800 125.800 129.367 -3.567 RESID 98 (F): HA 5.700 5.700 5.432 0.268 RESID 98 (F): CA 56.500 56.500 55.438 1.062 RESID 98 (F): CB 42.300 42.300 43.604 -1.304 RESID 98 (F): H 9.940 9.940 9.325 0.615 RESID 99 (T): N 121.600 121.600 123.589 -1.989 RESID 99 (T): CA 63.500 63.500 62.422 1.079 RESID 99 (T): CB 68.600 68.600 68.942 -0.342 RESID 99 (T): H 9.100 9.100 8.030 1.070 RESID 100 (I): N 127.400 127.400 129.421 -2.021 RESID 100 (I): CA 58.700 58.700 56.777 1.923 RESID 100 (I): CB 39.400 39.400 37.981 1.419 RESID 100 (I): H 9.880 9.880 8.821 1.059 RESID 101 (P): CA 62.200 62.200 62.544 -0.344 RESID 101 (P): CB 32.500 32.500 31.669 0.831 RESID 102 (Y): N 118.100 118.100 121.914 -3.814 RESID 102 (Y): HA 4.470 4.470 4.007 0.463 RESID 102 (Y): CA 61.100 61.100 60.986 0.114 RESID 102 (Y): CB 37.000 37.000 37.204 -0.204 RESID 102 (Y): H 8.450 8.450 8.152 0.298 RESID 103 (Q): N 123.800 123.800 117.427 6.373 RESID 103 (Q): HA 4.050 4.050 4.030 0.020 RESID 103 (Q): CA 59.500 59.500 57.661 1.839 RESID 103 (Q): CB 27.300 27.300 27.716 -0.416 RESID 103 (Q): H 9.080 9.080 7.765 1.315 RESID 104 (L): N 116.800 116.800 119.349 -2.549 RESID 104 (L): HA 4.520 4.520 4.451 0.069 RESID 104 (L): CA 53.100 53.100 54.112 -1.012 RESID 104 (L): CB 43.400 43.400 41.999 1.401 RESID 104 (L): H 7.790 7.790 7.510 0.280 RESID 105 (A): N 125.400 125.400 120.691 4.709 RESID 105 (A): HA 4.470 4.470 4.414 0.056 RESID 105 (A): CA 51.000 51.000 51.472 -0.472 RESID 105 (A): CB 18.900 18.900 20.084 -1.184 RESID 105 (A): H 7.780 7.780 7.402 0.378 RESID 106 (Y): N 122.000 122.000 117.067 4.933 RESID 106 (Y): HA 4.610 4.610 4.466 0.144 RESID 106 (Y): CA 59.300 59.300 58.934 0.366 RESID 106 (Y): CB 37.400 37.400 37.878 -0.478 RESID 106 (Y): H 9.430 9.430 8.351 1.079 RESID 107 (G): N 105.500 105.500 108.385 -2.885 RESID 107 (G): CA 46.500 46.500 45.989 0.512 RESID 107 (G): H 8.490 8.490 8.109 0.381 RESID 108 (E): HA 3.510 3.510 4.224 -0.714 RESID 108 (E): CA 59.500 59.500 59.882 -0.382 RESID 108 (E): CB 29.600 29.600 29.560 0.040 RESID 109 (R): N 115.900 115.900 119.866 -3.966 RESID 109 (R): HA 4.180 4.180 4.112 0.068 RESID 109 (R): CA 57.400 57.400 55.446 1.954 RESID 109 (R): CB 30.700 30.700 31.158 -0.458 RESID 109 (R): H 8.840 8.840 7.607 1.233 RESID 110 (G): N 130.700 130.700 105.929 24.771 RESID 110 (G): CA 44.800 44.800 45.052 -0.252 RESID 110 (G): H 7.140 7.140 7.954 -0.814 RESID 111 (Y): N 119.700 119.700 121.807 -2.107 RESID 111 (Y): CA 54.500 54.500 59.105 -4.605 RESID 111 (Y): CB 38.600 38.600 38.514 0.086 RESID 111 (Y): H 8.570 8.570 8.203 0.367 RESID 113 (P): CA 63.800 63.800 64.692 -0.892 RESID 113 (P): CB 34.300 34.300 31.430 2.870 RESID 114 (V): N 122.900 122.900 111.443 11.457 RESID 114 (V): HA 3.850 3.850 4.056 -0.206 RESID 114 (V): CA 65.600 65.600 64.185 1.415 RESID 114 (V): CB 33.000 33.000 32.177 0.823 RESID 114 (V): H 7.870 7.870 7.835 0.035 RESID 115 (I): N 118.100 118.100 121.645 -3.545 RESID 115 (I): CA 56.300 56.300 57.368 -1.068 RESID 115 (I): CB 37.700 37.700 38.103 -0.403 RESID 115 (I): H 7.550 7.550 8.029 -0.479 RESID 117 (P): HA 3.620 3.620 4.152 -0.532 RESID 117 (P): CA 63.400 63.400 64.073 -0.673 RESID 117 (P): CB 32.800 32.800 31.321 1.479 RESID 118 (K): N 115.100 115.100 116.397 -1.297 RESID 118 (K): HA 2.580 2.580 3.249 -0.669 RESID 118 (K): CA 57.900 57.900 56.749 1.151 RESID 118 (K): CB 29.700 29.700 29.448 0.252 RESID 118 (K): H 7.330 7.330 8.352 -1.022 RESID 119 (A): N 121.900 121.900 121.883 0.017 RESID 119 (A): HA 4.450 4.450 4.521 -0.071 RESID 119 (A): CA 52.700 52.700 51.209 1.491 RESID 119 (A): CB 20.100 20.100 20.043 0.057 RESID 119 (A): H 7.900 7.900 7.880 0.020 RESID 120 (T): N 121.800 121.800 120.699 1.101 RESID 120 (T): CA 63.100 63.100 63.525 -0.425 RESID 120 (T): CB 69.800 69.800 69.665 0.136 RESID 120 (T): H 8.170 8.170 8.482 -0.312 RESID 121 (L): N 124.200 124.200 127.262 -3.062 RESID 121 (L): CA 53.100 53.100 53.064 0.036 RESID 121 (L): CB 46.300 46.300 46.326 -0.026 RESID 121 (L): H 8.640 8.640 8.988 -0.348 RESID 122 (V): N 122.200 122.200 123.981 -1.781 RESID 122 (V): HA 5.290 5.290 4.393 0.897 RESID 122 (V): CA 60.700 60.700 62.038 -1.338 RESID 122 (V): CB 33.300 33.300 32.163 1.137 RESID 122 (V): H 8.860 8.860 8.551 0.309 RESID 123 (F): N 122.900 122.900 128.021 -5.121 RESID 123 (F): HA 5.400 5.400 5.314 0.086 RESID 123 (F): CA 55.400 55.400 56.303 -0.903 RESID 123 (F): CB 44.000 44.000 42.313 1.687 RESID 123 (F): H 9.620 9.620 9.353 0.267 RESID 124 (E): N 125.500 125.500 124.658 0.842 RESID 124 (E): HA 5.900 5.900 5.052 0.848 RESID 124 (E): CA 55.600 55.600 56.033 -0.433 RESID 124 (E): CB 31.800 31.800 30.603 1.197 RESID 124 (E): H 9.180 9.180 8.762 0.418 RESID 125 (V): N 128.100 128.100 120.453 7.647 RESID 125 (V): CA 61.300 61.300 59.102 2.198 RESID 125 (V): CB 35.800 35.800 34.589 1.211 RESID 125 (V): H 9.600 9.600 8.979 0.621 RESID 126 (E): N 128.500 128.500 123.838 4.662 RESID 126 (E): HA 5.630 5.630 5.209 0.421 RESID 126 (E): CA 53.500 53.500 54.675 -1.175 RESID 126 (E): CB 34.000 34.000 34.180 -0.180 RESID 126 (E): H 9.420 9.420 8.760 0.660 RESID 127 (L): N 127.900 127.900 127.337 0.563 RESID 127 (L): CA 55.100 55.100 53.702 1.398 RESID 127 (L): CB 41.400 41.400 42.991 -1.591 RESID 127 (L): H 8.720 8.720 9.053 -0.333 RESID 128 (L): N 128.700 128.700 129.112 -0.412 RESID 128 (L): HA 4.400 4.400 4.620 -0.220 RESID 128 (L): CA 55.900 55.900 55.306 0.594 RESID 128 (L): CB 43.700 43.700 42.492 1.208 RESID 128 (L): H 8.690 8.690 8.969 -0.279 RESID 129 (A): N 118.600 118.600 119.071 -0.471 RESID 129 (A): HA 4.460 4.460 4.517 -0.057 RESID 129 (A): CA 52.800 52.800 51.987 0.813 RESID 129 (A): CB 21.100 21.100 22.474 -1.374 RESID 129 (A): H 7.810 7.810 7.930 -0.120 N HA C CA CB H RESID 9 (M): -2.129 -0.571 ----- 0.244 -1.567 -0.692 RESID 10 (G): 0.108 ----- ----- 0.494 ----- -0.288 RESID 11 (T): -3.043 -0.229 ----- -0.130 -0.761 -0.161 RESID 12 (L): -1.134 -0.389 ----- 1.250 -1.460 0.059 RESID 13 (E): -1.203 -0.343 ----- 1.125 -0.565 -0.072 RESID 14 (A): -0.216 -0.234 ----- 1.285 -1.322 0.121 RESID 15 (Q): -2.152 0.058 ----- 0.371 1.243 -0.218 RESID 16 (T): -0.777 ----- ----- 0.886 0.507 -0.178 RESID 17 (Q): -1.080 0.131 ----- -0.416 2.191 0.015 RESID 18 (G): -0.912 ----- ----- -0.286 ----- 0.318 RESID 19 (P): ----- 0.039 ----- 0.868 1.329 ----- RESID 20 (G): -4.577 ----- ----- 0.365 ----- 0.516 RESID 21 (S): -0.204 ----- ----- 3.547 6.206 -3.849 RESID 22 (M): 1.057 ----- ----- 0.570 -0.533 0.678 RESID 23 (S): -1.518 0.223 ----- -2.357 0.092 -0.471 RESID 24 (A): 4.354 -0.175 ----- 0.674 -0.062 0.483 RESID 25 (Q): -4.188 -0.040 ----- -0.623 0.242 -0.199 RESID 26 (L): -2.311 -0.010 ----- 0.533 -0.025 0.116 RESID 27 (E): -0.024 ----- ----- 0.031 -0.849 -0.020 RESID 28 (K): 2.764 -0.806 ----- -0.559 1.065 0.246 RESID 29 (K): 1.749 0.380 ----- 0.218 0.996 0.040 RESID 30 (V): 1.093 -0.287 ----- 1.214 -1.033 0.336 RESID 31 (L): 0.868 -0.248 ----- 0.812 -2.099 0.146 RESID 32 (T): 0.000 ----- ----- -1.257 1.877 -0.023 RESID 33 (P): ----- -0.231 ----- 0.685 0.098 ----- RESID 34 (G): -0.753 ----- ----- 0.776 ----- 0.683 RESID 35 (D): 0.040 -0.024 ----- -1.563 -1.824 0.205 RESID 36 (G): 1.117 ----- ----- 0.065 ----- 0.795 RESID 37 (V): -1.130 0.347 ----- -0.945 4.149 0.930 RESID 38 (T): 13.697 -0.006 ----- 0.448 -3.557 3.080 RESID 39 (K): 2.535 ----- ----- 0.044 0.487 0.206 RESID 40 (P): ----- ----- ----- -0.020 0.387 ----- RESID 41 (Q): 3.150 0.013 ----- -0.792 0.299 0.514 RESID 42 (A): 1.360 -1.132 ----- 1.358 -0.011 -0.089 RESID 43 (G): -3.050 ----- ----- 0.216 ----- 0.234 RESID 44 (K): -3.532 0.374 ----- -1.871 0.925 0.422 RESID 45 (K): -6.064 0.321 ----- 0.223 0.916 -0.238 RESID 46 (V): -6.176 0.103 ----- -0.483 0.328 -0.017 RESID 47 (T): -6.795 0.342 ----- -1.005 1.192 -0.271 RESID 48 (V): -2.421 0.598 ----- -0.364 -0.126 0.577 RESID 49 (H): 1.036 0.950 ----- 0.458 1.622 0.272 RESID 50 (Y): -6.272 0.855 ----- -0.275 2.095 1.226 RESID 51 (D): 1.030 0.110 ----- 1.702 -0.617 0.098 RESID 52 (G): 4.621 ----- ----- 1.281 ----- 0.663 RESID 53 (R): 1.868 0.297 ----- -0.514 0.204 0.752 RESID 54 (F): -3.672 -0.642 ----- 0.643 -1.088 -0.417 RESID 55 (P): ----- 0.089 ----- 0.629 0.265 ----- RESID 56 (D): -2.639 0.024 ----- -0.805 -1.234 -0.447 RESID 57 (G): 0.133 ----- ----- 0.228 ----- 0.261 RESID 58 (K): -0.229 -0.122 ----- 0.849 -0.616 -0.023 RESID 59 (Q): 3.131 -0.297 ----- 1.668 -0.105 0.405 RESID 60 (F): -0.229 0.524 ----- -2.024 1.355 -0.610 RESID 61 (D): -0.280 ----- ----- 0.700 1.340 -0.210 RESID 62 (S): -2.331 ----- ----- -0.013 1.740 -0.412 RESID 63 (S): -1.245 -0.209 ----- 0.840 -2.207 -0.861 RESID 64 (R): 3.014 -0.792 ----- 0.542 -0.718 0.348 RESID 65 (S): -0.569 -0.146 ----- 0.600 -0.314 -0.178 RESID 66 (R): -2.086 0.157 ----- 0.720 1.274 -0.274 RESID 67 (G): -0.668 ----- ----- 0.186 ----- -0.081 RESID 68 (K): -3.632 0.239 ----- 0.024 0.956 -0.518 RESID 69 (P): ----- -0.666 ----- 0.665 -0.401 ----- RESID 70 (F): 3.525 0.101 ----- 0.017 -0.216 0.199 RESID 71 (Q): -0.128 0.316 ----- -0.903 1.583 -0.066 RESID 72 (F): -2.909 -0.127 ----- -0.526 -0.693 -0.758 RESID 73 (T): -0.414 -0.359 ----- -1.132 -0.848 0.278 RESID 74 (L): 3.228 0.174 ----- 1.212 -0.757 -0.021 RESID 75 (G): 4.161 ----- ----- 1.000 ----- 1.027 RESID 76 (A): -2.137 -0.274 ----- 1.197 -0.917 0.082 RESID 77 (G): 2.598 ----- ----- 0.900 ----- 0.085 RESID 78 (E): -1.669 -0.225 ----- -0.391 0.494 0.805 RESID 79 (V): -5.734 -0.249 ----- -2.743 1.344 -0.797 RESID 80 (I): -3.410 -0.109 ----- 0.213 -0.158 -0.594 RESID 81 (K): -1.344 0.173 ----- 0.763 1.311 0.134 RESID 82 (G): -5.822 ----- ----- 0.057 ----- 1.612 RESID 83 (W): -2.739 -0.579 ----- 2.243 0.419 -0.051 RESID 84 (D): 0.399 -0.506 ----- 0.104 -0.003 -1.374 RESID 85 (Q): -4.221 -0.016 ----- -0.264 0.055 0.060 RESID 86 (G): -1.072 ----- ----- 0.502 ----- -0.209 RESID 87 (V): 8.576 -0.343 ----- 2.122 -1.258 1.040 RESID 88 (A): -6.598 -0.229 ----- 0.079 -0.063 -1.421 RESID 89 (T): -7.589 0.210 ----- 0.702 2.314 -0.668 RESID 90 (M): 4.489 ----- ----- 2.127 0.549 0.176 RESID 91 (T): -3.951 0.503 ----- 0.026 -0.025 -1.008 RESID 92 (L): -1.601 -0.180 ----- 1.671 1.668 -0.200 RESID 93 (G): 1.768 ----- ----- -0.412 ----- -0.442 RESID 94 (E): 2.415 -0.375 ----- 0.013 1.292 0.759 RESID 95 (K): -1.271 0.168 ----- -0.691 -1.265 0.095 RESID 96 (A): 0.998 0.109 ----- -0.520 0.713 0.380 RESID 97 (L): -0.826 0.443 ----- -1.327 2.591 0.539 RESID 98 (F): -3.567 0.268 ----- 1.062 -1.304 0.615 RESID 99 (T): -1.989 ----- ----- 1.079 -0.342 1.070 RESID 100 (I): -2.021 ----- ----- 1.923 1.419 1.059 RESID 101 (P): ----- ----- ----- -0.344 0.831 ----- RESID 102 (Y): -3.814 0.463 ----- 0.114 -0.204 0.298 RESID 103 (Q): 6.373 0.020 ----- 1.839 -0.416 1.315 RESID 104 (L): -2.549 0.069 ----- -1.012 1.401 0.280 RESID 105 (A): 4.709 0.056 ----- -0.472 -1.184 0.378 RESID 106 (Y): 4.933 0.144 ----- 0.366 -0.478 1.079 RESID 107 (G): -2.885 ----- ----- 0.512 ----- 0.381 RESID 108 (E): ----- -0.714 ----- -0.382 0.040 ----- RESID 109 (R): -3.966 0.068 ----- 1.954 -0.458 1.233 RESID 110 (G): 24.771 ----- ----- -0.252 ----- -0.814 RESID 111 (Y): -2.107 ----- ----- -4.605 0.086 0.367 RESID 113 (P): ----- ----- ----- -0.892 2.870 ----- RESID 114 (V): 11.457 -0.206 ----- 1.415 0.823 0.035 RESID 115 (I): -3.545 ----- ----- -1.068 -0.403 -0.479 RESID 117 (P): ----- -0.532 ----- -0.673 1.479 ----- RESID 118 (K): -1.297 -0.669 ----- 1.151 0.252 -1.022 RESID 119 (A): 0.017 -0.071 ----- 1.491 0.057 0.020 RESID 120 (T): 1.101 ----- ----- -0.425 0.136 -0.312 RESID 121 (L): -3.062 ----- ----- 0.036 -0.026 -0.348 RESID 122 (V): -1.781 0.897 ----- -1.338 1.137 0.309 RESID 123 (F): -5.121 0.086 ----- -0.903 1.687 0.267 RESID 124 (E): 0.842 0.848 ----- -0.433 1.197 0.418 RESID 125 (V): 7.647 ----- ----- 2.198 1.211 0.621 RESID 126 (E): 4.662 0.421 ----- -1.175 -0.180 0.660 RESID 127 (L): 0.563 ----- ----- 1.398 -1.591 -0.333 RESID 128 (L): -0.412 -0.220 ----- 0.594 1.208 -0.279 RESID 129 (A): -0.471 -0.057 ----- 0.813 -1.374 -0.120 DATA CS_STAT_INFO N RMS: 4.290 ppm Count: 110 Average Difference: 0.212 +/- 4.305 ppm DATA CS_STAT_INFO HA RMS: 0.460 ppm Count: 113 Average Difference: 0.004 +/- 0.462 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.127 ppm Count: 120 Average Difference: -0.191 +/- 1.116 ppm DATA CS_STAT_INFO CB RMS: 1.356 ppm Count: 104 Average Difference: -0.274 +/- 1.334 ppm DATA CS_STAT_INFO HN RMS: 0.736 ppm Count: 110 Average Difference: -0.094 +/- 0.733 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 8 (H): CA 54.700 54.700 56.292 -1.592 RESID 8 (H): CB 31.200 31.200 31.365 -0.165 RESID 9 (M): N 120.000 120.000 121.848 -1.848 RESID 9 (M): HA 4.280 4.280 4.560 -0.280 RESID 9 (M): CA 55.500 55.500 54.956 0.543 RESID 9 (M): CB 32.500 32.500 31.796 0.704 RESID 9 (M): H 8.110 8.110 7.928 0.182 RESID 10 (G): N 109.800 109.800 111.178 -1.378 RESID 10 (G): CA 45.300 45.300 45.520 -0.220 RESID 10 (G): H 8.440 8.440 8.123 0.317 RESID 11 (T): N 113.600 113.600 112.108 1.492 RESID 11 (T): HA 4.330 4.330 3.839 0.491 RESID 11 (T): CA 62.000 62.000 62.722 -0.722 RESID 11 (T): CB 69.900 69.900 68.031 1.869 RESID 11 (T): H 8.070 8.070 8.248 -0.178 RESID 12 (L): N 124.200 124.200 120.189 4.011 RESID 12 (L): HA 4.320 4.320 4.343 -0.023 RESID 12 (L): CA 55.500 55.500 56.928 -1.427 RESID 12 (L): CB 42.100 42.100 42.341 -0.241 RESID 12 (L): H 8.380 8.380 7.986 0.394 RESID 13 (E): N 121.600 121.600 117.748 3.852 RESID 13 (E): HA 4.200 4.200 4.496 -0.296 RESID 13 (E): CA 56.900 56.900 55.302 1.598 RESID 13 (E): CB 30.000 30.000 30.427 -0.427 RESID 13 (E): H 8.430 8.430 7.879 0.551 RESID 14 (A): N 124.400 124.400 120.704 3.696 RESID 14 (A): HA 4.270 4.270 4.540 -0.270 RESID 14 (A): CA 52.700 52.700 52.379 0.321 RESID 14 (A): CB 19.100 19.100 19.501 -0.401 RESID 14 (A): H 8.290 8.290 8.192 0.098 RESID 15 (Q): N 119.100 119.100 119.187 -0.087 RESID 15 (Q): HA 4.390 4.390 4.685 -0.295 RESID 15 (Q): CA 56.000 56.000 55.124 0.876 RESID 15 (Q): CB 29.400 29.400 29.998 -0.598 RESID 15 (Q): H 8.370 8.370 8.287 0.083 RESID 16 (T): N 114.900 114.900 116.319 -1.419 RESID 16 (T): CA 62.100 62.100 62.212 -0.112 RESID 16 (T): CB 69.800 69.800 69.268 0.532 RESID 16 (T): H 8.200 8.200 8.323 -0.123 RESID 17 (Q): N 122.200 122.200 128.003 -5.803 RESID 17 (Q): HA 4.430 4.430 4.273 0.157 RESID 17 (Q): CA 55.600 55.600 55.769 -0.169 RESID 17 (Q): CB 29.700 29.700 28.885 0.815 RESID 17 (Q): H 8.420 8.420 8.545 -0.125 RESID 18 (G): N 110.100 110.100 114.376 -4.276 RESID 18 (G): CA 44.600 44.600 45.312 -0.713 RESID 18 (G): H 8.360 8.360 8.468 -0.108 RESID 19 (P): HA 4.440 4.440 4.303 0.137 RESID 19 (P): CA 63.600 63.600 63.332 0.268 RESID 19 (P): CB 32.000 32.000 31.515 0.485 RESID 20 (G): N 109.400 109.400 111.107 -1.707 RESID 20 (G): CA 45.300 45.300 43.721 1.579 RESID 20 (G): H 8.630 8.630 8.170 0.460 RESID 21 (S): N 115.400 115.400 114.875 0.525 RESID 21 (S): CA 63.800 63.800 60.951 2.849 RESID 21 (S): CB 69.800 69.800 63.570 6.230 RESID 21 (S): H 4.180 4.180 8.566 -4.386 RESID 22 (M): N 121.900 121.900 116.441 5.459 RESID 22 (M): CA 55.500 55.500 55.896 -0.396 RESID 22 (M): CB 32.800 32.800 32.671 0.129 RESID 22 (M): H 8.440 8.440 8.122 0.318 RESID 23 (S): N 116.600 116.600 116.033 0.567 RESID 23 (S): HA 4.400 4.400 4.512 -0.112 RESID 23 (S): CA 58.300 58.300 57.257 1.043 RESID 23 (S): CB 63.700 63.700 63.844 -0.144 RESID 23 (S): H 8.290 8.290 7.853 0.437 RESID 24 (A): N 125.700 125.700 127.805 -2.105 RESID 24 (A): HA 4.290 4.290 4.120 0.170 RESID 24 (A): CA 52.100 52.100 52.387 -0.287 RESID 24 (A): CB 19.300 19.300 18.474 0.826 RESID 24 (A): H 8.200 8.200 8.427 -0.227 RESID 25 (Q): N 118.300 118.300 124.045 -5.745 RESID 25 (Q): HA 4.510 4.510 4.340 0.170 RESID 25 (Q): CA 54.200 54.200 54.931 -0.731 RESID 25 (Q): CB 31.300 31.300 29.657 1.643 RESID 25 (Q): H 8.280 8.280 8.269 0.011 RESID 26 (L): N 122.100 122.100 123.683 -1.583 RESID 26 (L): HA 4.460 4.460 4.488 -0.028 RESID 26 (L): CA 55.300 55.300 55.126 0.174 RESID 26 (L): CB 43.500 43.500 45.113 -1.613 RESID 26 (L): H 8.480 8.480 8.305 0.175 RESID 27 (E): N 125.300 125.300 122.319 2.981 RESID 27 (E): CA 55.300 55.300 54.948 0.352 RESID 27 (E): CB 32.400 32.400 32.925 -0.525 RESID 27 (E): H 8.240 8.240 8.210 0.030 RESID 28 (K): N 125.000 125.000 122.151 2.849 RESID 28 (K): HA 4.610 4.610 5.429 -0.819 RESID 28 (K): CA 54.500 54.500 54.752 -0.252 RESID 28 (K): CB 35.700 35.700 35.428 0.272 RESID 28 (K): H 8.810 8.810 8.419 0.391 RESID 29 (K): N 128.100 128.100 125.216 2.884 RESID 29 (K): HA 5.030 5.030 4.661 0.369 RESID 29 (K): CA 55.000 55.000 53.958 1.042 RESID 29 (K): CB 36.200 36.200 34.015 2.185 RESID 29 (K): H 8.850 8.850 8.883 -0.033 RESID 30 (V): N 127.200 127.200 124.858 2.342 RESID 30 (V): HA 3.660 3.660 4.002 -0.342 RESID 30 (V): CA 64.800 64.800 63.059 1.741 RESID 30 (V): CB 31.600 31.600 30.851 0.749 RESID 30 (V): H 9.170 9.170 8.751 0.419 RESID 31 (L): N 129.800 129.800 129.527 0.273 RESID 31 (L): HA 4.440 4.440 4.501 -0.061 RESID 31 (L): CA 56.000 56.000 55.904 0.096 RESID 31 (L): CB 41.800 41.800 42.916 -1.117 RESID 31 (L): H 9.020 9.020 8.845 0.175 RESID 32 (T): N 115.700 115.700 113.844 1.856 RESID 32 (T): CA 59.300 59.300 60.302 -1.002 RESID 32 (T): CB 72.500 72.500 70.476 2.024 RESID 32 (T): H 8.220 8.220 8.165 0.055 RESID 33 (P): HA 4.290 4.290 4.624 -0.334 RESID 33 (P): CA 63.000 63.000 62.605 0.395 RESID 33 (P): CB 32.400 32.400 31.782 0.618 RESID 34 (G): N 109.400 109.400 112.211 -2.811 RESID 34 (G): CA 44.200 44.200 43.366 0.834 RESID 34 (G): H 9.010 9.010 8.455 0.555 RESID 35 (D): N 119.400 119.400 120.229 -0.829 RESID 35 (D): HA 4.330 4.330 4.237 0.093 RESID 35 (D): CA 54.700 54.700 56.932 -2.232 RESID 35 (D): CB 39.400 39.400 41.119 -1.719 RESID 35 (D): H 8.370 8.370 8.460 -0.090 RESID 36 (G): N 107.900 107.900 105.746 2.154 RESID 36 (G): CA 46.000 46.000 45.434 0.566 RESID 36 (G): H 8.750 8.750 8.441 0.309 RESID 37 (V): N 116.200 116.200 117.842 -1.642 RESID 37 (V): HA 4.500 4.500 4.342 0.158 RESID 37 (V): CA 62.500 62.500 63.130 -0.630 RESID 37 (V): CB 35.900 35.900 32.225 3.675 RESID 37 (V): H 8.590 8.590 7.814 0.776 RESID 38 (T): N 126.400 126.400 117.081 9.319 RESID 38 (T): HA 4.210 4.210 4.205 0.005 RESID 38 (T): CA 63.300 63.300 63.057 0.243 RESID 38 (T): CB 65.800 65.800 69.351 -3.551 RESID 38 (T): H 10.650 10.650 8.312 2.338 RESID 39 (K): N 127.000 127.000 122.769 4.231 RESID 39 (K): CA 53.400 53.400 53.490 -0.090 RESID 39 (K): CB 33.200 33.200 32.599 0.601 RESID 39 (K): H 8.390 8.390 8.276 0.114 RESID 40 (P): CA 62.200 62.200 62.866 -0.666 RESID 40 (P): CB 33.300 33.300 32.596 0.704 RESID 41 (Q): N 120.900 120.900 120.621 0.279 RESID 41 (Q): HA 4.460 4.460 4.496 -0.036 RESID 41 (Q): CA 53.700 53.700 54.185 -0.485 RESID 41 (Q): CB 31.500 31.500 32.249 -0.750 RESID 41 (Q): H 8.750 8.750 8.281 0.469 RESID 42 (A): N 125.700 125.700 122.976 2.724 RESID 42 (A): HA 3.780 3.780 4.196 -0.416 RESID 42 (A): CA 53.400 53.400 52.642 0.758 RESID 42 (A): CB 17.800 17.800 18.631 -0.831 RESID 42 (A): H 8.550 8.550 8.503 0.047 RESID 43 (G): N 109.700 109.700 110.861 -1.161 RESID 43 (G): CA 45.200 45.200 44.863 0.337 RESID 43 (G): H 8.970 8.970 8.889 0.081 RESID 44 (K): N 120.300 120.300 122.178 -1.878 RESID 44 (K): HA 4.670 4.670 4.571 0.099 RESID 44 (K): CA 53.800 53.800 54.206 -0.407 RESID 44 (K): CB 34.100 34.100 34.603 -0.504 RESID 44 (K): H 7.920 7.920 7.424 0.496 RESID 45 (K): N 120.800 120.800 124.672 -3.872 RESID 45 (K): HA 4.520 4.520 4.227 0.293 RESID 45 (K): CA 56.300 56.300 56.456 -0.156 RESID 45 (K): CB 32.900 32.900 32.538 0.362 RESID 45 (K): H 8.340 8.340 8.627 -0.287 RESID 46 (V): N 117.600 117.600 122.324 -4.724 RESID 46 (V): HA 4.560 4.560 4.462 0.098 RESID 46 (V): CA 58.900 58.900 59.240 -0.340 RESID 46 (V): CB 33.900 33.900 34.126 -0.225 RESID 46 (V): H 8.560 8.560 8.699 -0.139 RESID 47 (T): N 115.600 115.600 122.563 -6.963 RESID 47 (T): HA 5.100 5.100 5.113 -0.013 RESID 47 (T): CA 61.600 61.600 62.281 -0.681 RESID 47 (T): CB 69.800 69.800 68.431 1.369 RESID 47 (T): H 8.130 8.130 8.646 -0.516 RESID 48 (V): N 118.100 118.100 122.094 -3.994 RESID 48 (V): HA 5.790 5.790 5.256 0.534 RESID 48 (V): CA 58.000 58.000 58.468 -0.467 RESID 48 (V): CB 35.500 35.500 35.554 -0.054 RESID 48 (V): H 9.740 9.740 9.039 0.701 RESID 49 (H): N 119.000 119.000 117.850 1.150 RESID 49 (H): HA 5.810 5.810 4.786 1.024 RESID 49 (H): CA 54.600 54.600 54.272 0.328 RESID 49 (H): CB 35.600 35.600 33.508 2.092 RESID 49 (H): H 8.630 8.630 8.333 0.297 RESID 50 (Y): N 116.800 116.800 122.418 -5.618 RESID 50 (Y): HA 6.230 6.230 5.316 0.914 RESID 50 (Y): CA 56.000 56.000 55.529 0.471 RESID 50 (Y): CB 43.500 43.500 41.607 1.893 RESID 50 (Y): H 9.870 9.870 8.634 1.236 RESID 51 (D): N 120.400 120.400 119.585 0.815 RESID 51 (D): HA 4.950 4.950 4.721 0.229 RESID 51 (D): CA 54.400 54.400 52.752 1.648 RESID 51 (D): CB 44.900 44.900 44.674 0.226 RESID 51 (D): H 8.840 8.840 8.387 0.453 RESID 52 (G): N 112.500 112.500 111.299 1.201 RESID 52 (G): CA 45.300 45.300 44.134 1.166 RESID 52 (G): H 9.130 9.130 8.201 0.929 RESID 53 (R): N 125.200 125.200 124.642 0.558 RESID 53 (R): HA 5.030 5.030 4.429 0.601 RESID 53 (R): CA 53.900 53.900 54.043 -0.143 RESID 53 (R): CB 34.800 34.800 34.189 0.611 RESID 53 (R): H 9.370 9.370 8.232 1.138 RESID 54 (F): N 119.400 119.400 122.850 -3.450 RESID 54 (F): HA 4.240 4.240 4.938 -0.698 RESID 54 (F): CA 57.300 57.300 56.072 1.228 RESID 54 (F): CB 37.700 37.700 39.035 -1.335 RESID 54 (F): H 8.770 8.770 8.865 -0.095 RESID 55 (P): HA 4.280 4.280 4.339 -0.059 RESID 55 (P): CA 65.700 65.700 64.681 1.019 RESID 55 (P): CB 31.800 31.800 31.506 0.294 RESID 56 (D): N 113.600 113.600 115.951 -2.351 RESID 56 (D): HA 4.470 4.470 4.540 -0.070 RESID 56 (D): CA 53.900 53.900 54.011 -0.111 RESID 56 (D): CB 39.800 39.800 40.728 -0.928 RESID 56 (D): H 7.780 7.780 8.283 -0.503 RESID 57 (G): N 108.700 108.700 109.479 -0.779 RESID 57 (G): CA 44.900 44.900 44.667 0.233 RESID 57 (G): H 8.440 8.440 7.922 0.518 RESID 58 (K): N 122.800 122.800 120.826 1.974 RESID 58 (K): HA 4.250 4.250 4.681 -0.431 RESID 58 (K): CA 57.500 57.500 55.111 2.389 RESID 58 (K): CB 32.600 32.600 34.457 -1.857 RESID 58 (K): H 8.230 8.230 8.368 -0.138 RESID 59 (Q): N 125.800 125.800 119.576 6.224 RESID 59 (Q): HA 4.450 4.450 4.611 -0.161 RESID 59 (Q): CA 56.300 56.300 55.204 1.096 RESID 59 (Q): CB 30.900 30.900 31.340 -0.440 RESID 59 (Q): H 8.810 8.810 8.368 0.442 RESID 60 (F): N 121.200 121.200 118.723 2.477 RESID 60 (F): HA 5.100 5.100 4.765 0.335 RESID 60 (F): CA 56.500 56.500 58.938 -2.438 RESID 60 (F): CB 40.900 40.900 39.591 1.309 RESID 60 (F): H 8.340 8.340 8.320 0.020 RESID 61 (D): N 119.100 119.100 120.118 -1.018 RESID 61 (D): CA 54.700 54.700 53.463 1.237 RESID 61 (D): CB 44.200 44.200 43.580 0.620 RESID 61 (D): H 7.030 7.030 6.896 0.134 RESID 62 (S): N 117.400 117.400 120.488 -3.088 RESID 62 (S): CA 57.000 57.000 57.682 -0.682 RESID 62 (S): CB 64.800 64.800 62.199 2.601 RESID 62 (S): H 8.100 8.100 8.660 -0.560 RESID 63 (S): N 123.600 123.600 121.471 2.129 RESID 63 (S): HA 4.200 4.200 4.478 -0.278 RESID 63 (S): CA 61.300 61.300 60.216 1.084 RESID 63 (S): CB 61.300 61.300 63.314 -2.014 RESID 63 (S): H 8.070 8.070 8.694 -0.624 RESID 64 (R): N 124.000 124.000 121.833 2.167 RESID 64 (R): HA 3.620 3.620 4.325 -0.705 RESID 64 (R): CA 59.300 59.300 59.620 -0.320 RESID 64 (R): CB 28.800 28.800 29.525 -0.725 RESID 64 (R): H 8.810 8.810 8.498 0.312 RESID 65 (S): N 114.600 114.600 115.613 -1.013 RESID 65 (S): HA 4.190 4.190 4.369 -0.179 RESID 65 (S): CA 60.700 60.700 60.720 -0.020 RESID 65 (S): CB 62.700 62.700 62.624 0.076 RESID 65 (S): H 7.800 7.800 8.609 -0.809 RESID 66 (R): N 118.000 118.000 119.206 -1.206 RESID 66 (R): HA 4.420 4.420 4.212 0.208 RESID 66 (R): CA 57.100 57.100 55.524 1.576 RESID 66 (R): CB 31.500 31.500 30.012 1.488 RESID 66 (R): H 7.110 7.110 7.604 -0.494 RESID 67 (G): N 106.700 106.700 107.752 -1.052 RESID 67 (G): CA 45.800 45.800 45.744 0.056 RESID 67 (G): H 7.800 7.800 7.611 0.189 RESID 68 (K): N 117.600 117.600 120.984 -3.384 RESID 68 (K): HA 5.010 5.010 4.465 0.545 RESID 68 (K): CA 53.100 53.100 53.837 -0.737 RESID 68 (K): CB 34.900 34.900 33.253 1.647 RESID 68 (K): H 7.440 7.440 7.821 -0.381 RESID 69 (P): HA 4.060 4.060 4.752 -0.692 RESID 69 (P): CA 62.700 62.700 62.223 0.477 RESID 69 (P): CB 32.300 32.300 31.531 0.769 RESID 70 (F): N 123.200 123.200 127.161 -3.961 RESID 70 (F): HA 5.040 5.040 4.634 0.406 RESID 70 (F): CA 57.100 57.100 57.997 -0.897 RESID 70 (F): CB 42.900 42.900 41.361 1.539 RESID 70 (F): H 9.180 9.180 8.824 0.356 RESID 71 (Q): N 126.000 126.000 121.353 4.647 RESID 71 (Q): HA 5.750 5.750 5.325 0.425 RESID 71 (Q): CA 53.300 53.300 54.152 -0.852 RESID 71 (Q): CB 32.900 32.900 31.924 0.976 RESID 71 (Q): H 8.020 8.020 7.233 0.787 RESID 72 (F): N 116.800 116.800 119.013 -2.213 RESID 72 (F): HA 4.700 4.700 4.915 -0.215 RESID 72 (F): CA 55.500 55.500 56.159 -0.659 RESID 72 (F): CB 40.900 40.900 41.867 -0.967 RESID 72 (F): H 8.110 8.110 8.924 -0.814 RESID 73 (T): N 118.800 118.800 118.964 -0.164 RESID 73 (T): HA 3.960 3.960 4.258 -0.298 RESID 73 (T): CA 62.600 62.600 63.838 -1.238 RESID 73 (T): CB 67.500 67.500 68.519 -1.019 RESID 73 (T): H 9.080 9.080 8.790 0.290 RESID 74 (L): N 132.500 132.500 129.309 3.191 RESID 74 (L): HA 4.140 4.140 3.888 0.252 RESID 74 (L): CA 56.800 56.800 56.065 0.735 RESID 74 (L): CB 41.800 41.800 42.468 -0.668 RESID 74 (L): H 8.220 8.220 8.231 -0.011 RESID 75 (G): N 118.100 118.100 112.974 5.126 RESID 75 (G): CA 46.200 46.200 45.411 0.789 RESID 75 (G): H 9.850 9.850 9.473 0.378 RESID 76 (A): N 120.600 120.600 124.611 -4.011 RESID 76 (A): HA 4.500 4.500 4.643 -0.143 RESID 76 (A): CA 51.900 51.900 51.212 0.688 RESID 76 (A): CB 20.200 20.200 20.098 0.102 RESID 76 (A): H 7.550 7.550 7.766 -0.216 RESID 77 (G): N 110.500 110.500 104.336 6.164 RESID 77 (G): CA 46.400 46.400 44.990 1.410 RESID 77 (G): H 8.790 8.790 8.516 0.274 RESID 78 (E): N 119.400 119.400 119.430 -0.030 RESID 78 (E): HA 4.150 4.150 4.191 -0.041 RESID 78 (E): CA 57.200 57.200 58.280 -1.080 RESID 78 (E): CB 30.900 30.900 29.859 1.041 RESID 78 (E): H 9.240 9.240 8.698 0.542 RESID 79 (V): N 108.600 108.600 111.627 -3.027 RESID 79 (V): HA 4.220 4.220 4.518 -0.298 RESID 79 (V): CA 57.300 57.300 59.549 -2.249 RESID 79 (V): CB 35.400 35.400 34.703 0.697 RESID 79 (V): H 6.760 6.760 7.221 -0.461 RESID 80 (I): N 111.800 111.800 113.799 -1.999 RESID 80 (I): HA 3.800 3.800 4.045 -0.245 RESID 80 (I): CA 61.800 61.800 61.373 0.427 RESID 80 (I): CB 38.000 38.000 38.469 -0.469 RESID 80 (I): H 7.300 7.300 7.892 -0.592 RESID 81 (K): N 124.700 124.700 125.733 -1.033 RESID 81 (K): HA 4.160 4.160 4.048 0.112 RESID 81 (K): CA 59.700 59.700 59.159 0.541 RESID 81 (K): CB 32.800 32.800 31.387 1.413 RESID 81 (K): H 8.880 8.880 8.772 0.108 RESID 82 (G): N 101.700 101.700 108.395 -6.695 RESID 82 (G): CA 47.300 47.300 47.107 0.193 RESID 82 (G): H 9.580 9.580 8.009 1.571 RESID 83 (W): N 119.300 119.300 121.490 -2.190 RESID 83 (W): HA 4.010 4.010 4.354 -0.344 RESID 83 (W): CA 59.300 59.300 57.392 1.908 RESID 83 (W): CB 29.100 29.100 28.356 0.744 RESID 83 (W): H 7.450 7.450 7.244 0.206 RESID 84 (D): N 120.900 120.900 120.716 0.184 RESID 84 (D): HA 4.000 4.000 4.570 -0.570 RESID 84 (D): CA 58.200 58.200 57.889 0.311 RESID 84 (D): CB 41.000 41.000 41.020 -0.020 RESID 84 (D): H 7.120 7.120 8.461 -1.341 RESID 85 (Q): N 114.500 114.500 118.607 -4.107 RESID 85 (Q): HA 4.000 4.000 4.108 -0.108 RESID 85 (Q): CA 58.200 58.200 58.281 -0.081 RESID 85 (Q): CB 28.900 28.900 28.910 -0.010 RESID 85 (Q): H 8.360 8.360 8.164 0.196 RESID 86 (G): N 106.300 106.300 108.392 -2.092 RESID 86 (G): CA 47.700 47.700 46.424 1.276 RESID 86 (G): H 7.960 7.960 7.912 0.048 RESID 87 (V): N 125.300 125.300 121.223 4.077 RESID 87 (V): HA 3.630 3.630 3.893 -0.263 RESID 87 (V): CA 66.400 66.400 64.548 1.852 RESID 87 (V): CB 30.300 30.300 32.200 -1.901 RESID 87 (V): H 9.090 9.090 8.086 1.004 RESID 88 (A): N 116.500 116.500 121.909 -5.409 RESID 88 (A): HA 3.990 3.990 4.098 -0.108 RESID 88 (A): CA 54.300 54.300 54.725 -0.425 RESID 88 (A): CB 18.600 18.600 18.354 0.246 RESID 88 (A): H 6.750 6.750 7.916 -1.166 RESID 89 (T): N 105.500 105.500 113.670 -8.170 RESID 89 (T): HA 4.520 4.520 4.350 0.170 RESID 89 (T): CA 62.300 62.300 63.157 -0.858 RESID 89 (T): CB 71.100 71.100 68.792 2.308 RESID 89 (T): H 7.400 7.400 8.102 -0.702 RESID 90 (M): N 122.400 122.400 116.497 5.903 RESID 90 (M): CA 56.200 56.200 54.210 1.990 RESID 90 (M): CB 36.800 36.800 35.587 1.213 RESID 90 (M): H 7.550 7.550 7.474 0.076 RESID 91 (T): N 105.200 105.200 109.157 -3.957 RESID 91 (T): HA 5.120 5.120 4.665 0.455 RESID 91 (T): CA 59.800 59.800 59.524 0.276 RESID 91 (T): CB 71.900 71.900 72.100 -0.200 RESID 91 (T): H 7.350 7.350 8.199 -0.849 RESID 92 (L): N 121.200 121.200 121.575 -0.375 RESID 92 (L): HA 3.600 3.600 3.985 -0.385 RESID 92 (L): CA 58.100 58.100 56.222 1.878 RESID 92 (L): CB 43.400 43.400 42.828 0.572 RESID 92 (L): H 8.180 8.180 7.957 0.223 RESID 93 (G): N 115.800 115.800 111.865 3.935 RESID 93 (G): CA 44.700 44.700 45.327 -0.627 RESID 93 (G): H 8.490 8.490 9.016 -0.526 RESID 94 (E): N 123.700 123.700 120.714 2.986 RESID 94 (E): HA 4.290 4.290 4.936 -0.646 RESID 94 (E): CA 56.100 56.100 54.963 1.137 RESID 94 (E): CB 33.500 33.500 33.202 0.298 RESID 94 (E): H 8.650 8.650 7.632 1.018 RESID 95 (K): N 124.200 124.200 124.179 0.021 RESID 95 (K): HA 5.560 5.560 5.243 0.317 RESID 95 (K): CA 54.600 54.600 55.303 -0.703 RESID 95 (K): CB 35.300 35.300 36.679 -1.379 RESID 95 (K): H 8.950 8.950 8.785 0.165 RESID 96 (A): N 129.100 129.100 127.743 1.357 RESID 96 (A): HA 4.990 4.990 5.242 -0.252 RESID 96 (A): CA 50.500 50.500 50.722 -0.223 RESID 96 (A): CB 23.900 23.900 23.337 0.563 RESID 96 (A): H 9.530 9.530 9.234 0.296 RESID 97 (L): N 122.200 122.200 122.619 -0.419 RESID 97 (L): HA 5.180 5.180 4.727 0.453 RESID 97 (L): CA 53.000 53.000 54.170 -1.170 RESID 97 (L): CB 45.800 45.800 43.094 2.706 RESID 97 (L): H 9.100 9.100 8.769 0.331 RESID 98 (F): N 125.800 125.800 129.669 -3.869 RESID 98 (F): HA 5.700 5.700 5.301 0.399 RESID 98 (F): CA 56.500 56.500 55.978 0.522 RESID 98 (F): CB 42.300 42.300 43.130 -0.831 RESID 98 (F): H 9.940 9.940 9.374 0.566 RESID 99 (T): N 121.600 121.600 124.873 -3.273 RESID 99 (T): CA 63.500 63.500 63.059 0.441 RESID 99 (T): CB 68.600 68.600 69.191 -0.591 RESID 99 (T): H 9.100 9.100 8.313 0.787 RESID 100 (I): N 127.400 127.400 128.539 -1.139 RESID 100 (I): CA 58.700 58.700 56.593 2.107 RESID 100 (I): CB 39.400 39.400 38.202 1.198 RESID 100 (I): H 9.880 9.880 8.973 0.907 RESID 101 (P): CA 62.200 62.200 62.263 -0.063 RESID 101 (P): CB 32.500 32.500 32.162 0.338 RESID 102 (Y): N 118.100 118.100 119.728 -1.628 RESID 102 (Y): HA 4.470 4.470 4.117 0.353 RESID 102 (Y): CA 61.100 61.100 60.220 0.880 RESID 102 (Y): CB 37.000 37.000 37.029 -0.029 RESID 102 (Y): H 8.450 8.450 8.432 0.018 RESID 103 (Q): N 123.800 123.800 116.735 7.065 RESID 103 (Q): HA 4.050 4.050 4.059 -0.009 RESID 103 (Q): CA 59.500 59.500 57.498 2.002 RESID 103 (Q): CB 27.300 27.300 28.519 -1.219 RESID 103 (Q): H 9.080 9.080 7.754 1.326 RESID 104 (L): N 116.800 116.800 117.392 -0.592 RESID 104 (L): HA 4.520 4.520 4.422 0.098 RESID 104 (L): CA 53.100 53.100 54.040 -0.940 RESID 104 (L): CB 43.400 43.400 41.739 1.661 RESID 104 (L): H 7.790 7.790 7.544 0.246 RESID 105 (A): N 125.400 125.400 120.207 5.193 RESID 105 (A): HA 4.470 4.470 4.307 0.163 RESID 105 (A): CA 51.000 51.000 51.744 -0.744 RESID 105 (A): CB 18.900 18.900 19.734 -0.834 RESID 105 (A): H 7.780 7.780 7.101 0.679 RESID 106 (Y): N 122.000 122.000 117.280 4.720 RESID 106 (Y): HA 4.610 4.610 4.438 0.172 RESID 106 (Y): CA 59.300 59.300 57.728 1.572 RESID 106 (Y): CB 37.400 37.400 37.921 -0.521 RESID 106 (Y): H 9.430 9.430 8.245 1.185 RESID 107 (G): N 105.500 105.500 109.255 -3.755 RESID 107 (G): CA 46.500 46.500 46.674 -0.174 RESID 107 (G): H 8.490 8.490 8.249 0.241 RESID 108 (E): HA 3.510 3.510 4.142 -0.632 RESID 108 (E): CA 59.500 59.500 59.548 -0.048 RESID 108 (E): CB 29.600 29.600 29.742 -0.142 RESID 109 (R): N 115.900 115.900 117.012 -1.112 RESID 109 (R): HA 4.180 4.180 4.327 -0.147 RESID 109 (R): CA 57.400 57.400 56.052 1.348 RESID 109 (R): CB 30.700 30.700 31.427 -0.727 RESID 109 (R): H 8.840 8.840 7.919 0.921 RESID 110 (G): N 130.700 130.700 109.693 21.007 RESID 110 (G): CA 44.800 44.800 45.304 -0.504 RESID 110 (G): H 7.140 7.140 8.214 -1.074 RESID 111 (Y): N 119.700 119.700 120.360 -0.660 RESID 111 (Y): CA 54.500 54.500 59.056 -4.556 RESID 111 (Y): CB 38.600 38.600 38.556 0.044 RESID 111 (Y): H 8.570 8.570 8.611 -0.041 RESID 113 (P): CA 63.800 63.800 64.300 -0.500 RESID 113 (P): CB 34.300 34.300 31.838 2.462 RESID 114 (V): N 122.900 122.900 115.478 7.422 RESID 114 (V): HA 3.850 3.850 3.943 -0.093 RESID 114 (V): CA 65.600 65.600 63.342 2.258 RESID 114 (V): CB 33.000 33.000 31.902 1.098 RESID 114 (V): H 7.870 7.870 7.647 0.223 RESID 115 (I): N 118.100 118.100 121.162 -3.062 RESID 115 (I): CA 56.300 56.300 57.025 -0.725 RESID 115 (I): CB 37.700 37.700 37.165 0.535 RESID 115 (I): H 7.550 7.550 7.807 -0.257 RESID 117 (P): HA 3.620 3.620 4.337 -0.717 RESID 117 (P): CA 63.400 63.400 63.236 0.164 RESID 117 (P): CB 32.800 32.800 31.759 1.040 RESID 118 (K): N 115.100 115.100 116.242 -1.142 RESID 118 (K): HA 2.580 2.580 3.570 -0.990 RESID 118 (K): CA 57.900 57.900 57.060 0.840 RESID 118 (K): CB 29.700 29.700 30.259 -0.559 RESID 118 (K): H 7.330 7.330 8.360 -1.030 RESID 119 (A): N 121.900 121.900 121.894 0.006 RESID 119 (A): HA 4.450 4.450 4.445 0.005 RESID 119 (A): CA 52.700 52.700 51.694 1.006 RESID 119 (A): CB 20.100 20.100 20.278 -0.178 RESID 119 (A): H 7.900 7.900 7.964 -0.064 RESID 120 (T): N 121.800 121.800 121.768 0.032 RESID 120 (T): CA 63.100 63.100 63.511 -0.411 RESID 120 (T): CB 69.800 69.800 68.726 1.074 RESID 120 (T): H 8.170 8.170 8.587 -0.417 RESID 121 (L): N 124.200 124.200 127.000 -2.800 RESID 121 (L): CA 53.100 53.100 53.023 0.077 RESID 121 (L): CB 46.300 46.300 44.852 1.448 RESID 121 (L): H 8.640 8.640 8.794 -0.154 RESID 122 (V): N 122.200 122.200 118.270 3.930 RESID 122 (V): HA 5.290 5.290 4.614 0.676 RESID 122 (V): CA 60.700 60.700 61.198 -0.498 RESID 122 (V): CB 33.300 33.300 34.837 -1.537 RESID 122 (V): H 8.860 8.860 8.616 0.244 RESID 123 (F): N 122.900 122.900 124.428 -1.528 RESID 123 (F): HA 5.400 5.400 5.423 -0.023 RESID 123 (F): CA 55.400 55.400 56.188 -0.788 RESID 123 (F): CB 44.000 44.000 43.067 0.933 RESID 123 (F): H 9.620 9.620 9.624 -0.004 RESID 124 (E): N 125.500 125.500 126.012 -0.512 RESID 124 (E): HA 5.900 5.900 4.630 1.270 RESID 124 (E): CA 55.600 55.600 56.267 -0.667 RESID 124 (E): CB 31.800 31.800 30.357 1.443 RESID 124 (E): H 9.180 9.180 8.754 0.426 RESID 125 (V): N 128.100 128.100 122.312 5.788 RESID 125 (V): CA 61.300 61.300 59.860 1.440 RESID 125 (V): CB 35.800 35.800 34.800 1.000 RESID 125 (V): H 9.600 9.600 9.058 0.542 RESID 126 (E): N 128.500 128.500 125.353 3.147 RESID 126 (E): HA 5.630 5.630 5.110 0.520 RESID 126 (E): CA 53.500 53.500 54.801 -1.301 RESID 126 (E): CB 34.000 34.000 34.391 -0.391 RESID 126 (E): H 9.420 9.420 8.811 0.609 RESID 127 (L): N 127.900 127.900 128.483 -0.583 RESID 127 (L): CA 55.100 55.100 53.694 1.406 RESID 127 (L): CB 41.400 41.400 42.146 -0.746 RESID 127 (L): H 8.720 8.720 8.928 -0.208 RESID 128 (L): N 128.700 128.700 128.293 0.407 RESID 128 (L): HA 4.400 4.400 4.392 0.008 RESID 128 (L): CA 55.900 55.900 55.852 0.048 RESID 128 (L): CB 43.700 43.700 41.909 1.791 RESID 128 (L): H 8.690 8.690 8.915 -0.225 RESID 129 (A): N 118.600 118.600 117.395 1.205 RESID 129 (A): HA 4.460 4.460 4.655 -0.195 RESID 129 (A): CA 52.800 52.800 51.384 1.416 RESID 129 (A): CB 21.100 21.100 22.603 -1.503 RESID 129 (A): H 7.810 7.810 7.797 0.013 N HA C CA CB H RESID 9 (M): -1.848 -0.280 ----- 0.543 0.704 0.182 RESID 10 (G): -1.378 ----- ----- -0.220 ----- 0.317 RESID 11 (T): 1.492 0.491 ----- -0.722 1.869 -0.178 RESID 12 (L): 4.011 -0.023 ----- -1.427 -0.241 0.394 RESID 13 (E): 3.852 -0.296 ----- 1.598 -0.427 0.551 RESID 14 (A): 3.696 -0.270 ----- 0.321 -0.401 0.098 RESID 15 (Q): -0.087 -0.295 ----- 0.876 -0.598 0.083 RESID 16 (T): -1.419 ----- ----- -0.112 0.532 -0.123 RESID 17 (Q): -5.803 0.157 ----- -0.169 0.815 -0.125 RESID 18 (G): -4.276 ----- ----- -0.713 ----- -0.108 RESID 19 (P): ----- 0.137 ----- 0.268 0.485 ----- RESID 20 (G): -1.707 ----- ----- 1.579 ----- 0.460 RESID 21 (S): 0.525 ----- ----- 2.849 6.230 -4.386 RESID 22 (M): 5.459 ----- ----- -0.396 0.129 0.318 RESID 23 (S): 0.567 -0.112 ----- 1.043 -0.144 0.437 RESID 24 (A): -2.105 0.170 ----- -0.287 0.826 -0.227 RESID 25 (Q): -5.745 0.170 ----- -0.731 1.643 0.011 RESID 26 (L): -1.583 -0.028 ----- 0.174 -1.613 0.175 RESID 27 (E): 2.981 ----- ----- 0.352 -0.525 0.030 RESID 28 (K): 2.849 -0.819 ----- -0.252 0.272 0.391 RESID 29 (K): 2.884 0.369 ----- 1.042 2.185 -0.033 RESID 30 (V): 2.342 -0.342 ----- 1.741 0.749 0.419 RESID 31 (L): 0.273 -0.061 ----- 0.096 -1.117 0.175 RESID 32 (T): 1.856 ----- ----- -1.002 2.024 0.055 RESID 33 (P): ----- -0.334 ----- 0.395 0.618 ----- RESID 34 (G): -2.811 ----- ----- 0.834 ----- 0.555 RESID 35 (D): -0.829 0.093 ----- -2.232 -1.719 -0.090 RESID 36 (G): 2.154 ----- ----- 0.566 ----- 0.309 RESID 37 (V): -1.642 0.158 ----- -0.630 3.675 0.776 RESID 38 (T): 9.319 0.005 ----- 0.243 -3.551 2.338 RESID 39 (K): 4.231 ----- ----- -0.090 0.601 0.114 RESID 40 (P): ----- ----- ----- -0.666 0.704 ----- RESID 41 (Q): 0.279 -0.036 ----- -0.485 -0.750 0.469 RESID 42 (A): 2.724 -0.416 ----- 0.758 -0.831 0.047 RESID 43 (G): -1.161 ----- ----- 0.337 ----- 0.081 RESID 44 (K): -1.878 0.099 ----- -0.407 -0.504 0.496 RESID 45 (K): -3.872 0.293 ----- -0.156 0.362 -0.287 RESID 46 (V): -4.724 0.098 ----- -0.340 -0.225 -0.139 RESID 47 (T): -6.963 -0.013 ----- -0.681 1.369 -0.516 RESID 48 (V): -3.994 0.534 ----- -0.467 -0.054 0.701 RESID 49 (H): 1.150 1.024 ----- 0.328 2.092 0.297 RESID 50 (Y): -5.618 0.914 ----- 0.471 1.893 1.236 RESID 51 (D): 0.815 0.229 ----- 1.648 0.226 0.453 RESID 52 (G): 1.201 ----- ----- 1.166 ----- 0.929 RESID 53 (R): 0.558 0.601 ----- -0.143 0.611 1.138 RESID 54 (F): -3.450 -0.698 ----- 1.228 -1.335 -0.095 RESID 55 (P): ----- -0.059 ----- 1.019 0.294 ----- RESID 56 (D): -2.351 -0.070 ----- -0.111 -0.928 -0.503 RESID 57 (G): -0.779 ----- ----- 0.233 ----- 0.518 RESID 58 (K): 1.974 -0.431 ----- 2.389 -1.857 -0.138 RESID 59 (Q): 6.224 -0.161 ----- 1.096 -0.440 0.442 RESID 60 (F): 2.477 0.335 ----- -2.438 1.309 0.020 RESID 61 (D): -1.018 ----- ----- 1.237 0.620 0.134 RESID 62 (S): -3.088 ----- ----- -0.682 2.601 -0.560 RESID 63 (S): 2.129 -0.278 ----- 1.084 -2.014 -0.624 RESID 64 (R): 2.167 -0.705 ----- -0.320 -0.725 0.312 RESID 65 (S): -1.013 -0.179 ----- -0.020 0.076 -0.809 RESID 66 (R): -1.206 0.208 ----- 1.576 1.488 -0.494 RESID 67 (G): -1.052 ----- ----- 0.056 ----- 0.189 RESID 68 (K): -3.384 0.545 ----- -0.737 1.647 -0.381 RESID 69 (P): ----- -0.692 ----- 0.477 0.769 ----- RESID 70 (F): -3.961 0.406 ----- -0.897 1.539 0.356 RESID 71 (Q): 4.647 0.425 ----- -0.852 0.976 0.787 RESID 72 (F): -2.213 -0.215 ----- -0.659 -0.967 -0.814 RESID 73 (T): -0.164 -0.298 ----- -1.238 -1.019 0.290 RESID 74 (L): 3.191 0.252 ----- 0.735 -0.668 -0.011 RESID 75 (G): 5.126 ----- ----- 0.789 ----- 0.378 RESID 76 (A): -4.011 -0.143 ----- 0.688 0.102 -0.216 RESID 77 (G): 6.164 ----- ----- 1.410 ----- 0.274 RESID 78 (E): -0.030 -0.041 ----- -1.080 1.041 0.542 RESID 79 (V): -3.027 -0.298 ----- -2.249 0.697 -0.461 RESID 80 (I): -1.999 -0.245 ----- 0.427 -0.469 -0.592 RESID 81 (K): -1.033 0.112 ----- 0.541 1.413 0.108 RESID 82 (G): -6.695 ----- ----- 0.193 ----- 1.571 RESID 83 (W): -2.190 -0.344 ----- 1.908 0.744 0.206 RESID 84 (D): 0.184 -0.570 ----- 0.311 -0.020 -1.341 RESID 85 (Q): -4.107 -0.108 ----- -0.081 -0.010 0.196 RESID 86 (G): -2.092 ----- ----- 1.276 ----- 0.048 RESID 87 (V): 4.077 -0.263 ----- 1.852 -1.901 1.004 RESID 88 (A): -5.409 -0.108 ----- -0.425 0.246 -1.166 RESID 89 (T): -8.170 0.170 ----- -0.858 2.308 -0.702 RESID 90 (M): 5.903 ----- ----- 1.990 1.213 0.076 RESID 91 (T): -3.957 0.455 ----- 0.276 -0.200 -0.849 RESID 92 (L): -0.375 -0.385 ----- 1.878 0.572 0.223 RESID 93 (G): 3.935 ----- ----- -0.627 ----- -0.526 RESID 94 (E): 2.986 -0.646 ----- 1.137 0.298 1.018 RESID 95 (K): 0.021 0.317 ----- -0.703 -1.379 0.165 RESID 96 (A): 1.357 -0.252 ----- -0.223 0.563 0.296 RESID 97 (L): -0.419 0.453 ----- -1.170 2.706 0.331 RESID 98 (F): -3.869 0.399 ----- 0.522 -0.831 0.566 RESID 99 (T): -3.273 ----- ----- 0.441 -0.591 0.787 RESID 100 (I): -1.139 ----- ----- 2.107 1.198 0.907 RESID 101 (P): ----- ----- ----- -0.063 0.338 ----- RESID 102 (Y): -1.628 0.353 ----- 0.880 -0.029 0.018 RESID 103 (Q): 7.065 -0.009 ----- 2.002 -1.219 1.326 RESID 104 (L): -0.592 0.098 ----- -0.940 1.661 0.246 RESID 105 (A): 5.193 0.163 ----- -0.744 -0.834 0.679 RESID 106 (Y): 4.720 0.172 ----- 1.572 -0.521 1.185 RESID 107 (G): -3.755 ----- ----- -0.174 ----- 0.241 RESID 108 (E): ----- -0.632 ----- -0.048 -0.142 ----- RESID 109 (R): -1.112 -0.147 ----- 1.348 -0.727 0.921 RESID 110 (G): 21.007 ----- ----- -0.504 ----- -1.074 RESID 111 (Y): -0.660 ----- ----- -4.556 0.044 -0.041 RESID 113 (P): ----- ----- ----- -0.500 2.462 ----- RESID 114 (V): 7.422 -0.093 ----- 2.258 1.098 0.223 RESID 115 (I): -3.062 ----- ----- -0.725 0.535 -0.257 RESID 117 (P): ----- -0.717 ----- 0.164 1.040 ----- RESID 118 (K): -1.142 -0.990 ----- 0.840 -0.559 -1.030 RESID 119 (A): 0.006 0.005 ----- 1.006 -0.178 -0.064 RESID 120 (T): 0.032 ----- ----- -0.411 1.074 -0.417 RESID 121 (L): -2.800 ----- ----- 0.077 1.448 -0.154 RESID 122 (V): 3.930 0.676 ----- -0.498 -1.537 0.244 RESID 123 (F): -1.528 -0.023 ----- -0.788 0.933 -0.004 RESID 124 (E): -0.512 1.270 ----- -0.667 1.443 0.426 RESID 125 (V): 5.788 ----- ----- 1.440 1.000 0.542 RESID 126 (E): 3.147 0.520 ----- -1.301 -0.391 0.609 RESID 127 (L): -0.583 ----- ----- 1.406 -0.746 -0.208 RESID 128 (L): 0.407 0.008 ----- 0.048 1.791 -0.225 RESID 129 (A): 1.205 -0.195 ----- 1.416 -1.503 0.013 DATA CS_STAT_INFO N RMS: 3.950 ppm Count: 110 Average Difference: -0.140 +/- 3.965 ppm DATA CS_STAT_INFO HA RMS: 0.441 ppm Count: 113 Average Difference: -0.054 +/- 0.440 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.121 ppm Count: 120 Average Difference: -0.178 +/- 1.111 ppm DATA CS_STAT_INFO CB RMS: 1.362 ppm Count: 104 Average Difference: -0.320 +/- 1.331 ppm DATA CS_STAT_INFO HN RMS: 0.722 ppm Count: 110 Average Difference: -0.113 +/- 0.716 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 8 (H): CA 54.700 54.700 55.262 -0.562 RESID 8 (H): CB 31.200 31.200 31.869 -0.669 RESID 9 (M): N 120.000 120.000 121.365 -1.365 RESID 9 (M): HA 4.280 4.280 4.857 -0.577 RESID 9 (M): CA 55.500 55.500 55.124 0.376 RESID 9 (M): CB 32.500 32.500 36.272 -3.772 RESID 9 (M): H 8.110 8.110 8.162 -0.052 RESID 10 (G): N 109.800 109.800 107.033 2.767 RESID 10 (G): CA 45.300 45.300 45.660 -0.360 RESID 10 (G): H 8.440 8.440 8.429 0.011 RESID 11 (T): N 113.600 113.600 116.665 -3.065 RESID 11 (T): HA 4.330 4.330 4.278 0.052 RESID 11 (T): CA 62.000 62.000 62.647 -0.647 RESID 11 (T): CB 69.900 69.900 67.597 2.303 RESID 11 (T): H 8.070 8.070 8.287 -0.217 RESID 12 (L): N 124.200 124.200 120.951 3.249 RESID 12 (L): HA 4.320 4.320 3.909 0.411 RESID 12 (L): CA 55.500 55.500 55.582 -0.082 RESID 12 (L): CB 42.100 42.100 40.051 2.049 RESID 12 (L): H 8.380 8.380 8.278 0.102 RESID 13 (E): N 121.600 121.600 117.945 3.655 RESID 13 (E): HA 4.200 4.200 4.367 -0.167 RESID 13 (E): CA 56.900 56.900 56.163 0.737 RESID 13 (E): CB 30.000 30.000 29.811 0.188 RESID 13 (E): H 8.430 8.430 8.277 0.153 RESID 14 (A): N 124.400 124.400 122.466 1.934 RESID 14 (A): HA 4.270 4.270 4.441 -0.171 RESID 14 (A): CA 52.700 52.700 51.953 0.747 RESID 14 (A): CB 19.100 19.100 18.423 0.677 RESID 14 (A): H 8.290 8.290 7.772 0.518 RESID 15 (Q): N 119.100 119.100 118.549 0.551 RESID 15 (Q): HA 4.390 4.390 3.977 0.413 RESID 15 (Q): CA 56.000 56.000 57.285 -1.286 RESID 15 (Q): CB 29.400 29.400 26.450 2.950 RESID 15 (Q): H 8.370 8.370 8.737 -0.367 RESID 16 (T): N 114.900 114.900 111.177 3.723 RESID 16 (T): CA 62.100 62.100 62.436 -0.336 RESID 16 (T): CB 69.800 69.800 67.342 2.458 RESID 16 (T): H 8.200 8.200 8.055 0.145 RESID 17 (Q): N 122.200 122.200 124.126 -1.926 RESID 17 (Q): HA 4.430 4.430 4.501 -0.071 RESID 17 (Q): CA 55.600 55.600 55.443 0.157 RESID 17 (Q): CB 29.700 29.700 29.601 0.099 RESID 17 (Q): H 8.420 8.420 8.082 0.338 RESID 18 (G): N 110.100 110.100 109.405 0.695 RESID 18 (G): CA 44.600 44.600 44.406 0.194 RESID 18 (G): H 8.360 8.360 8.166 0.194 RESID 19 (P): HA 4.440 4.440 4.519 -0.079 RESID 19 (P): CA 63.600 63.600 62.851 0.749 RESID 19 (P): CB 32.000 32.000 32.103 -0.103 RESID 20 (G): N 109.400 109.400 113.458 -4.058 RESID 20 (G): CA 45.300 45.300 44.666 0.634 RESID 20 (G): H 8.630 8.630 8.297 0.333 RESID 21 (S): N 115.400 115.400 119.710 -4.310 RESID 21 (S): CA 63.800 63.800 58.956 4.844 RESID 21 (S): CB 69.800 69.800 62.124 7.676 RESID 21 (S): H 4.180 4.180 8.477 -4.297 RESID 22 (M): N 121.900 121.900 122.554 -0.654 RESID 22 (M): CA 55.500 55.500 55.730 -0.230 RESID 22 (M): CB 32.800 32.800 34.583 -1.783 RESID 22 (M): H 8.440 8.440 8.422 0.018 RESID 23 (S): N 116.600 116.600 113.584 3.016 RESID 23 (S): HA 4.400 4.400 4.731 -0.331 RESID 23 (S): CA 58.300 58.300 58.103 0.197 RESID 23 (S): CB 63.700 63.700 64.617 -0.917 RESID 23 (S): H 8.290 8.290 7.925 0.365 RESID 24 (A): N 125.700 125.700 123.995 1.705 RESID 24 (A): HA 4.290 4.290 4.670 -0.380 RESID 24 (A): CA 52.100 52.100 51.109 0.991 RESID 24 (A): CB 19.300 19.300 19.222 0.078 RESID 24 (A): H 8.200 8.200 8.342 -0.142 RESID 25 (Q): N 118.300 118.300 122.981 -4.681 RESID 25 (Q): HA 4.510 4.510 4.521 -0.011 RESID 25 (Q): CA 54.200 54.200 54.952 -0.752 RESID 25 (Q): CB 31.300 31.300 30.016 1.284 RESID 25 (Q): H 8.280 8.280 8.518 -0.238 RESID 26 (L): N 122.100 122.100 126.602 -4.502 RESID 26 (L): HA 4.460 4.460 4.842 -0.382 RESID 26 (L): CA 55.300 55.300 54.213 1.087 RESID 26 (L): CB 43.500 43.500 43.353 0.147 RESID 26 (L): H 8.480 8.480 8.550 -0.070 RESID 27 (E): N 125.300 125.300 125.775 -0.475 RESID 27 (E): CA 55.300 55.300 55.434 -0.134 RESID 27 (E): CB 32.400 32.400 33.273 -0.873 RESID 27 (E): H 8.240 8.240 8.133 0.107 RESID 28 (K): N 125.000 125.000 123.748 1.252 RESID 28 (K): HA 4.610 4.610 5.160 -0.550 RESID 28 (K): CA 54.500 54.500 54.206 0.294 RESID 28 (K): CB 35.700 35.700 34.360 1.340 RESID 28 (K): H 8.810 8.810 8.307 0.503 RESID 29 (K): N 128.100 128.100 125.865 2.235 RESID 29 (K): HA 5.030 5.030 4.550 0.480 RESID 29 (K): CA 55.000 55.000 54.815 0.185 RESID 29 (K): CB 36.200 36.200 34.706 1.494 RESID 29 (K): H 8.850 8.850 8.567 0.283 RESID 30 (V): N 127.200 127.200 128.450 -1.250 RESID 30 (V): HA 3.660 3.660 3.995 -0.335 RESID 30 (V): CA 64.800 64.800 64.037 0.763 RESID 30 (V): CB 31.600 31.600 31.337 0.264 RESID 30 (V): H 9.170 9.170 8.914 0.256 RESID 31 (L): N 129.800 129.800 129.182 0.618 RESID 31 (L): HA 4.440 4.440 4.520 -0.080 RESID 31 (L): CA 56.000 56.000 55.633 0.367 RESID 31 (L): CB 41.800 41.800 43.587 -1.786 RESID 31 (L): H 9.020 9.020 8.581 0.439 RESID 32 (T): N 115.700 115.700 116.509 -0.809 RESID 32 (T): CA 59.300 59.300 60.391 -1.091 RESID 32 (T): CB 72.500 72.500 70.402 2.098 RESID 32 (T): H 8.220 8.220 8.111 0.109 RESID 33 (P): HA 4.290 4.290 4.670 -0.380 RESID 33 (P): CA 63.000 63.000 62.384 0.616 RESID 33 (P): CB 32.400 32.400 32.061 0.339 RESID 34 (G): N 109.400 109.400 112.556 -3.156 RESID 34 (G): CA 44.200 44.200 44.200 0.000 RESID 34 (G): H 9.010 9.010 8.381 0.629 RESID 35 (D): N 119.400 119.400 119.990 -0.590 RESID 35 (D): HA 4.330 4.330 4.518 -0.188 RESID 35 (D): CA 54.700 54.700 54.893 -0.193 RESID 35 (D): CB 39.400 39.400 41.177 -1.777 RESID 35 (D): H 8.370 8.370 8.147 0.223 RESID 36 (G): N 107.900 107.900 108.755 -0.855 RESID 36 (G): CA 46.000 46.000 46.415 -0.415 RESID 36 (G): H 8.750 8.750 8.734 0.016 RESID 37 (V): N 116.200 116.200 116.742 -0.542 RESID 37 (V): HA 4.500 4.500 4.271 0.229 RESID 37 (V): CA 62.500 62.500 62.541 -0.041 RESID 37 (V): CB 35.900 35.900 31.877 4.023 RESID 37 (V): H 8.590 8.590 7.927 0.663 RESID 38 (T): N 126.400 126.400 115.141 11.259 RESID 38 (T): HA 4.210 4.210 4.410 -0.200 RESID 38 (T): CA 63.300 63.300 62.165 1.135 RESID 38 (T): CB 65.800 65.800 69.811 -4.011 RESID 38 (T): H 10.650 10.650 7.680 2.970 RESID 39 (K): N 127.000 127.000 123.048 3.952 RESID 39 (K): CA 53.400 53.400 53.402 -0.002 RESID 39 (K): CB 33.200 33.200 31.815 1.385 RESID 39 (K): H 8.390 8.390 8.304 0.086 RESID 40 (P): CA 62.200 62.200 63.175 -0.975 RESID 40 (P): CB 33.300 33.300 32.173 1.127 RESID 41 (Q): N 120.900 120.900 120.696 0.204 RESID 41 (Q): HA 4.460 4.460 4.530 -0.070 RESID 41 (Q): CA 53.700 53.700 54.356 -0.656 RESID 41 (Q): CB 31.500 31.500 31.481 0.019 RESID 41 (Q): H 8.750 8.750 8.252 0.498 RESID 42 (A): N 125.700 125.700 123.851 1.849 RESID 42 (A): HA 3.780 3.780 4.256 -0.476 RESID 42 (A): CA 53.400 53.400 52.132 1.268 RESID 42 (A): CB 17.800 17.800 19.114 -1.314 RESID 42 (A): H 8.550 8.550 8.444 0.106 RESID 43 (G): N 109.700 109.700 106.864 2.836 RESID 43 (G): CA 45.200 45.200 45.031 0.169 RESID 43 (G): H 8.970 8.970 8.739 0.231 RESID 44 (K): N 120.300 120.300 120.325 -0.025 RESID 44 (K): HA 4.670 4.670 4.538 0.132 RESID 44 (K): CA 53.800 53.800 54.643 -0.843 RESID 44 (K): CB 34.100 34.100 34.829 -0.729 RESID 44 (K): H 7.920 7.920 7.735 0.185 RESID 45 (K): N 120.800 120.800 124.313 -3.513 RESID 45 (K): HA 4.520 4.520 4.369 0.151 RESID 45 (K): CA 56.300 56.300 55.989 0.311 RESID 45 (K): CB 32.900 32.900 31.564 1.337 RESID 45 (K): H 8.340 8.340 8.531 -0.191 RESID 46 (V): N 117.600 117.600 123.768 -6.168 RESID 46 (V): HA 4.560 4.560 4.456 0.104 RESID 46 (V): CA 58.900 58.900 59.111 -0.211 RESID 46 (V): CB 33.900 33.900 33.915 -0.015 RESID 46 (V): H 8.560 8.560 8.824 -0.264 RESID 47 (T): N 115.600 115.600 121.405 -5.805 RESID 47 (T): HA 5.100 5.100 4.915 0.185 RESID 47 (T): CA 61.600 61.600 62.946 -1.346 RESID 47 (T): CB 69.800 69.800 68.333 1.467 RESID 47 (T): H 8.130 8.130 8.454 -0.324 RESID 48 (V): N 118.100 118.100 122.147 -4.047 RESID 48 (V): HA 5.790 5.790 5.194 0.596 RESID 48 (V): CA 58.000 58.000 59.003 -1.003 RESID 48 (V): CB 35.500 35.500 35.677 -0.177 RESID 48 (V): H 9.740 9.740 9.000 0.740 RESID 49 (H): N 119.000 119.000 118.417 0.583 RESID 49 (H): HA 5.810 5.810 5.237 0.573 RESID 49 (H): CA 54.600 54.600 55.395 -0.795 RESID 49 (H): CB 35.600 35.600 34.118 1.482 RESID 49 (H): H 8.630 8.630 9.097 -0.467 RESID 50 (Y): N 116.800 116.800 118.470 -1.670 RESID 50 (Y): HA 6.230 6.230 5.840 0.390 RESID 50 (Y): CA 56.000 56.000 55.523 0.478 RESID 50 (Y): CB 43.500 43.500 40.977 2.523 RESID 50 (Y): H 9.870 9.870 7.982 1.888 RESID 51 (D): N 120.400 120.400 120.254 0.146 RESID 51 (D): HA 4.950 4.950 4.930 0.020 RESID 51 (D): CA 54.400 54.400 53.649 0.751 RESID 51 (D): CB 44.900 44.900 45.820 -0.920 RESID 51 (D): H 8.840 8.840 8.549 0.291 RESID 52 (G): N 112.500 112.500 108.750 3.750 RESID 52 (G): CA 45.300 45.300 44.218 1.082 RESID 52 (G): H 9.130 9.130 8.741 0.389 RESID 53 (R): N 125.200 125.200 124.103 1.097 RESID 53 (R): HA 5.030 5.030 4.839 0.191 RESID 53 (R): CA 53.900 53.900 54.637 -0.737 RESID 53 (R): CB 34.800 34.800 34.527 0.273 RESID 53 (R): H 9.370 9.370 8.704 0.666 RESID 54 (F): N 119.400 119.400 124.452 -5.052 RESID 54 (F): HA 4.240 4.240 4.842 -0.602 RESID 54 (F): CA 57.300 57.300 56.712 0.588 RESID 54 (F): CB 37.700 37.700 38.708 -1.008 RESID 54 (F): H 8.770 8.770 8.999 -0.229 RESID 55 (P): HA 4.280 4.280 4.256 0.024 RESID 55 (P): CA 65.700 65.700 65.029 0.671 RESID 55 (P): CB 31.800 31.800 31.719 0.081 RESID 56 (D): N 113.600 113.600 117.310 -3.710 RESID 56 (D): HA 4.470 4.470 4.508 -0.038 RESID 56 (D): CA 53.900 53.900 55.379 -1.478 RESID 56 (D): CB 39.800 39.800 40.787 -0.987 RESID 56 (D): H 7.780 7.780 8.259 -0.479 RESID 57 (G): N 108.700 108.700 106.053 2.647 RESID 57 (G): CA 44.900 44.900 44.633 0.267 RESID 57 (G): H 8.440 8.440 7.897 0.543 RESID 58 (K): N 122.800 122.800 121.684 1.116 RESID 58 (K): HA 4.250 4.250 4.580 -0.330 RESID 58 (K): CA 57.500 57.500 55.746 1.754 RESID 58 (K): CB 32.600 32.600 33.467 -0.867 RESID 58 (K): H 8.230 8.230 8.164 0.066 RESID 59 (Q): N 125.800 125.800 122.625 3.175 RESID 59 (Q): HA 4.450 4.450 4.479 -0.029 RESID 59 (Q): CA 56.300 56.300 56.281 0.019 RESID 59 (Q): CB 30.900 30.900 29.726 1.174 RESID 59 (Q): H 8.810 8.810 8.698 0.112 RESID 60 (F): N 121.200 121.200 123.018 -1.818 RESID 60 (F): HA 5.100 5.100 4.547 0.553 RESID 60 (F): CA 56.500 56.500 60.494 -3.994 RESID 60 (F): CB 40.900 40.900 40.567 0.333 RESID 60 (F): H 8.340 8.340 8.635 -0.295 RESID 61 (D): N 119.100 119.100 115.468 3.632 RESID 61 (D): CA 54.700 54.700 54.048 0.652 RESID 61 (D): CB 44.200 44.200 43.087 1.113 RESID 61 (D): H 7.030 7.030 8.154 -1.124 RESID 62 (S): N 117.400 117.400 121.285 -3.885 RESID 62 (S): CA 57.000 57.000 57.478 -0.478 RESID 62 (S): CB 64.800 64.800 63.424 1.376 RESID 62 (S): H 8.100 8.100 8.619 -0.519 RESID 63 (S): N 123.600 123.600 125.663 -2.063 RESID 63 (S): HA 4.200 4.200 4.331 -0.131 RESID 63 (S): CA 61.300 61.300 61.261 0.039 RESID 63 (S): CB 61.300 61.300 63.427 -2.127 RESID 63 (S): H 8.070 8.070 8.790 -0.720 RESID 64 (R): N 124.000 124.000 120.352 3.648 RESID 64 (R): HA 3.620 3.620 3.839 -0.219 RESID 64 (R): CA 59.300 59.300 58.802 0.498 RESID 64 (R): CB 28.800 28.800 29.140 -0.341 RESID 64 (R): H 8.810 8.810 8.439 0.371 RESID 65 (S): N 114.600 114.600 113.830 0.770 RESID 65 (S): HA 4.190 4.190 4.277 -0.087 RESID 65 (S): CA 60.700 60.700 59.836 0.864 RESID 65 (S): CB 62.700 62.700 62.969 -0.269 RESID 65 (S): H 7.800 7.800 7.709 0.091 RESID 66 (R): N 118.000 118.000 119.424 -1.424 RESID 66 (R): HA 4.420 4.420 4.230 0.190 RESID 66 (R): CA 57.100 57.100 56.612 0.488 RESID 66 (R): CB 31.500 31.500 30.686 0.815 RESID 66 (R): H 7.110 7.110 7.382 -0.272 RESID 67 (G): N 106.700 106.700 107.745 -1.045 RESID 67 (G): CA 45.800 45.800 44.866 0.934 RESID 67 (G): H 7.800 7.800 7.502 0.298 RESID 68 (K): N 117.600 117.600 120.122 -2.522 RESID 68 (K): HA 5.010 5.010 4.651 0.359 RESID 68 (K): CA 53.100 53.100 53.121 -0.021 RESID 68 (K): CB 34.900 34.900 34.799 0.101 RESID 68 (K): H 7.440 7.440 7.348 0.092 RESID 69 (P): HA 4.060 4.060 4.453 -0.393 RESID 69 (P): CA 62.700 62.700 61.809 0.891 RESID 69 (P): CB 32.300 32.300 32.646 -0.346 RESID 70 (F): N 123.200 123.200 116.931 6.269 RESID 70 (F): HA 5.040 5.040 4.942 0.098 RESID 70 (F): CA 57.100 57.100 57.080 0.020 RESID 70 (F): CB 42.900 42.900 43.614 -0.714 RESID 70 (F): H 9.180 9.180 8.843 0.337 RESID 71 (Q): N 126.000 126.000 121.110 4.890 RESID 71 (Q): HA 5.750 5.750 5.393 0.357 RESID 71 (Q): CA 53.300 53.300 54.680 -1.380 RESID 71 (Q): CB 32.900 32.900 31.759 1.141 RESID 71 (Q): H 8.020 8.020 8.623 -0.603 RESID 72 (F): N 116.800 116.800 118.852 -2.052 RESID 72 (F): HA 4.700 4.700 5.045 -0.345 RESID 72 (F): CA 55.500 55.500 56.047 -0.547 RESID 72 (F): CB 40.900 40.900 41.438 -0.538 RESID 72 (F): H 8.110 8.110 8.907 -0.797 RESID 73 (T): N 118.800 118.800 117.931 0.869 RESID 73 (T): HA 3.960 3.960 4.684 -0.724 RESID 73 (T): CA 62.600 62.600 63.839 -1.239 RESID 73 (T): CB 67.500 67.500 68.972 -1.472 RESID 73 (T): H 9.080 9.080 8.623 0.457 RESID 74 (L): N 132.500 132.500 128.739 3.761 RESID 74 (L): HA 4.140 4.140 4.241 -0.101 RESID 74 (L): CA 56.800 56.800 55.524 1.276 RESID 74 (L): CB 41.800 41.800 42.913 -1.113 RESID 74 (L): H 8.220 8.220 8.714 -0.494 RESID 75 (G): N 118.100 118.100 113.236 4.864 RESID 75 (G): CA 46.200 46.200 45.369 0.831 RESID 75 (G): H 9.850 9.850 8.829 1.021 RESID 76 (A): N 120.600 120.600 121.917 -1.317 RESID 76 (A): HA 4.500 4.500 4.736 -0.236 RESID 76 (A): CA 51.900 51.900 50.730 1.170 RESID 76 (A): CB 20.200 20.200 20.517 -0.317 RESID 76 (A): H 7.550 7.550 7.543 0.007 RESID 77 (G): N 110.500 110.500 105.545 4.955 RESID 77 (G): CA 46.400 46.400 45.325 1.075 RESID 77 (G): H 8.790 8.790 8.552 0.238 RESID 78 (E): N 119.400 119.400 119.029 0.371 RESID 78 (E): HA 4.150 4.150 4.054 0.096 RESID 78 (E): CA 57.200 57.200 58.074 -0.874 RESID 78 (E): CB 30.900 30.900 29.688 1.212 RESID 78 (E): H 9.240 9.240 8.363 0.877 RESID 79 (V): N 108.600 108.600 112.388 -3.788 RESID 79 (V): HA 4.220 4.220 4.360 -0.140 RESID 79 (V): CA 57.300 57.300 59.739 -2.439 RESID 79 (V): CB 35.400 35.400 34.203 1.197 RESID 79 (V): H 6.760 6.760 7.156 -0.396 RESID 80 (I): N 111.800 111.800 114.889 -3.089 RESID 80 (I): HA 3.800 3.800 4.015 -0.215 RESID 80 (I): CA 61.800 61.800 60.985 0.815 RESID 80 (I): CB 38.000 38.000 38.365 -0.365 RESID 80 (I): H 7.300 7.300 7.759 -0.459 RESID 81 (K): N 124.700 124.700 125.102 -0.402 RESID 81 (K): HA 4.160 4.160 3.932 0.228 RESID 81 (K): CA 59.700 59.700 58.810 0.890 RESID 81 (K): CB 32.800 32.800 31.800 1.000 RESID 81 (K): H 8.880 8.880 8.615 0.265 RESID 82 (G): N 101.700 101.700 106.702 -5.002 RESID 82 (G): CA 47.300 47.300 47.079 0.221 RESID 82 (G): H 9.580 9.580 7.782 1.798 RESID 83 (W): N 119.300 119.300 121.860 -2.560 RESID 83 (W): HA 4.010 4.010 4.230 -0.220 RESID 83 (W): CA 59.300 59.300 56.881 2.419 RESID 83 (W): CB 29.100 29.100 28.533 0.567 RESID 83 (W): H 7.450 7.450 7.188 0.262 RESID 84 (D): N 120.900 120.900 119.726 1.174 RESID 84 (D): HA 4.000 4.000 4.340 -0.340 RESID 84 (D): CA 58.200 58.200 57.974 0.226 RESID 84 (D): CB 41.000 41.000 40.855 0.145 RESID 84 (D): H 7.120 7.120 8.282 -1.162 RESID 85 (Q): N 114.500 114.500 118.785 -4.285 RESID 85 (Q): HA 4.000 4.000 3.964 0.036 RESID 85 (Q): CA 58.200 58.200 58.655 -0.455 RESID 85 (Q): CB 28.900 28.900 28.781 0.119 RESID 85 (Q): H 8.360 8.360 8.265 0.095 RESID 86 (G): N 106.300 106.300 107.135 -0.835 RESID 86 (G): CA 47.700 47.700 47.314 0.386 RESID 86 (G): H 7.960 7.960 7.924 0.036 RESID 87 (V): N 125.300 125.300 117.237 8.063 RESID 87 (V): HA 3.630 3.630 4.069 -0.439 RESID 87 (V): CA 66.400 66.400 64.105 2.295 RESID 87 (V): CB 30.300 30.300 31.618 -1.318 RESID 87 (V): H 9.090 9.090 7.925 1.165 RESID 88 (A): N 116.500 116.500 121.916 -5.416 RESID 88 (A): HA 3.990 3.990 4.232 -0.242 RESID 88 (A): CA 54.300 54.300 54.298 0.002 RESID 88 (A): CB 18.600 18.600 18.508 0.092 RESID 88 (A): H 6.750 6.750 8.012 -1.262 RESID 89 (T): N 105.500 105.500 112.224 -6.724 RESID 89 (T): HA 4.520 4.520 4.372 0.148 RESID 89 (T): CA 62.300 62.300 62.704 -0.404 RESID 89 (T): CB 71.100 71.100 69.270 1.829 RESID 89 (T): H 7.400 7.400 8.180 -0.780 RESID 90 (M): N 122.400 122.400 118.315 4.085 RESID 90 (M): CA 56.200 56.200 54.422 1.778 RESID 90 (M): CB 36.800 36.800 35.454 1.346 RESID 90 (M): H 7.550 7.550 7.398 0.152 RESID 91 (T): N 105.200 105.200 109.703 -4.503 RESID 91 (T): HA 5.120 5.120 4.626 0.494 RESID 91 (T): CA 59.800 59.800 59.724 0.076 RESID 91 (T): CB 71.900 71.900 71.888 0.012 RESID 91 (T): H 7.350 7.350 8.286 -0.936 RESID 92 (L): N 121.200 121.200 121.829 -0.629 RESID 92 (L): HA 3.600 3.600 3.956 -0.356 RESID 92 (L): CA 58.100 58.100 55.860 2.240 RESID 92 (L): CB 43.400 43.400 42.709 0.691 RESID 92 (L): H 8.180 8.180 8.042 0.138 RESID 93 (G): N 115.800 115.800 112.789 3.011 RESID 93 (G): CA 44.700 44.700 45.139 -0.439 RESID 93 (G): H 8.490 8.490 9.095 -0.605 RESID 94 (E): N 123.700 123.700 121.075 2.625 RESID 94 (E): HA 4.290 4.290 4.952 -0.662 RESID 94 (E): CA 56.100 56.100 55.152 0.948 RESID 94 (E): CB 33.500 33.500 32.941 0.559 RESID 94 (E): H 8.650 8.650 7.753 0.897 RESID 95 (K): N 124.200 124.200 124.865 -0.665 RESID 95 (K): HA 5.560 5.560 5.340 0.220 RESID 95 (K): CA 54.600 54.600 55.112 -0.512 RESID 95 (K): CB 35.300 35.300 36.703 -1.403 RESID 95 (K): H 8.950 8.950 8.808 0.142 RESID 96 (A): N 129.100 129.100 127.980 1.120 RESID 96 (A): HA 4.990 4.990 5.407 -0.417 RESID 96 (A): CA 50.500 50.500 50.241 0.259 RESID 96 (A): CB 23.900 23.900 23.297 0.603 RESID 96 (A): H 9.530 9.530 9.307 0.223 RESID 97 (L): N 122.200 122.200 122.209 -0.009 RESID 97 (L): HA 5.180 5.180 4.755 0.425 RESID 97 (L): CA 53.000 53.000 54.140 -1.140 RESID 97 (L): CB 45.800 45.800 43.100 2.700 RESID 97 (L): H 9.100 9.100 8.707 0.393 RESID 98 (F): N 125.800 125.800 129.843 -4.043 RESID 98 (F): HA 5.700 5.700 5.221 0.479 RESID 98 (F): CA 56.500 56.500 55.785 0.715 RESID 98 (F): CB 42.300 42.300 42.572 -0.272 RESID 98 (F): H 9.940 9.940 9.388 0.552 RESID 99 (T): N 121.600 121.600 125.164 -3.564 RESID 99 (T): CA 63.500 63.500 63.022 0.478 RESID 99 (T): CB 68.600 68.600 68.464 0.136 RESID 99 (T): H 9.100 9.100 8.841 0.259 RESID 100 (I): N 127.400 127.400 129.466 -2.066 RESID 100 (I): CA 58.700 58.700 57.298 1.402 RESID 100 (I): CB 39.400 39.400 37.902 1.498 RESID 100 (I): H 9.880 9.880 9.115 0.765 RESID 101 (P): CA 62.200 62.200 62.228 -0.028 RESID 101 (P): CB 32.500 32.500 31.796 0.704 RESID 102 (Y): N 118.100 118.100 121.873 -3.773 RESID 102 (Y): HA 4.470 4.470 3.998 0.472 RESID 102 (Y): CA 61.100 61.100 60.953 0.147 RESID 102 (Y): CB 37.000 37.000 37.019 -0.019 RESID 102 (Y): H 8.450 8.450 8.204 0.246 RESID 103 (Q): N 123.800 123.800 117.339 6.461 RESID 103 (Q): HA 4.050 4.050 3.875 0.175 RESID 103 (Q): CA 59.500 59.500 57.637 1.863 RESID 103 (Q): CB 27.300 27.300 27.832 -0.532 RESID 103 (Q): H 9.080 9.080 7.713 1.367 RESID 104 (L): N 116.800 116.800 117.395 -0.595 RESID 104 (L): HA 4.520 4.520 4.543 -0.023 RESID 104 (L): CA 53.100 53.100 53.871 -0.771 RESID 104 (L): CB 43.400 43.400 41.845 1.555 RESID 104 (L): H 7.790 7.790 7.521 0.269 RESID 105 (A): N 125.400 125.400 120.489 4.911 RESID 105 (A): HA 4.470 4.470 4.395 0.075 RESID 105 (A): CA 51.000 51.000 51.381 -0.381 RESID 105 (A): CB 18.900 18.900 20.567 -1.667 RESID 105 (A): H 7.780 7.780 7.528 0.252 RESID 106 (Y): N 122.000 122.000 118.137 3.863 RESID 106 (Y): HA 4.610 4.610 4.347 0.263 RESID 106 (Y): CA 59.300 59.300 58.950 0.350 RESID 106 (Y): CB 37.400 37.400 37.962 -0.562 RESID 106 (Y): H 9.430 9.430 8.473 0.957 RESID 107 (G): N 105.500 105.500 107.626 -2.126 RESID 107 (G): CA 46.500 46.500 45.963 0.537 RESID 107 (G): H 8.490 8.490 7.879 0.611 RESID 108 (E): HA 3.510 3.510 4.250 -0.740 RESID 108 (E): CA 59.500 59.500 59.607 -0.107 RESID 108 (E): CB 29.600 29.600 29.698 -0.098 RESID 109 (R): N 115.900 115.900 119.748 -3.848 RESID 109 (R): HA 4.180 4.180 4.158 0.022 RESID 109 (R): CA 57.400 57.400 56.308 1.092 RESID 109 (R): CB 30.700 30.700 31.186 -0.486 RESID 109 (R): H 8.840 8.840 7.692 1.148 RESID 110 (G): N 130.700 130.700 106.362 24.338 RESID 110 (G): CA 44.800 44.800 45.259 -0.459 RESID 110 (G): H 7.140 7.140 8.087 -0.947 RESID 111 (Y): N 119.700 119.700 121.638 -1.938 RESID 111 (Y): CA 54.500 54.500 59.589 -5.089 RESID 111 (Y): CB 38.600 38.600 39.195 -0.595 RESID 111 (Y): H 8.570 8.570 8.722 -0.152 RESID 113 (P): CA 63.800 63.800 64.742 -0.942 RESID 113 (P): CB 34.300 34.300 31.527 2.773 RESID 114 (V): N 122.900 122.900 112.963 9.937 RESID 114 (V): HA 3.850 3.850 3.982 -0.132 RESID 114 (V): CA 65.600 65.600 63.862 1.738 RESID 114 (V): CB 33.000 33.000 32.322 0.679 RESID 114 (V): H 7.870 7.870 7.607 0.263 RESID 115 (I): N 118.100 118.100 121.313 -3.213 RESID 115 (I): CA 56.300 56.300 57.224 -0.924 RESID 115 (I): CB 37.700 37.700 37.840 -0.140 RESID 115 (I): H 7.550 7.550 7.871 -0.321 RESID 117 (P): HA 3.620 3.620 4.178 -0.558 RESID 117 (P): CA 63.400 63.400 63.770 -0.370 RESID 117 (P): CB 32.800 32.800 31.486 1.314 RESID 118 (K): N 115.100 115.100 115.649 -0.549 RESID 118 (K): HA 2.580 2.580 3.636 -1.056 RESID 118 (K): CA 57.900 57.900 56.948 0.952 RESID 118 (K): CB 29.700 29.700 29.973 -0.273 RESID 118 (K): H 7.330 7.330 8.307 -0.977 RESID 119 (A): N 121.900 121.900 120.902 0.998 RESID 119 (A): HA 4.450 4.450 4.664 -0.214 RESID 119 (A): CA 52.700 52.700 51.191 1.509 RESID 119 (A): CB 20.100 20.100 20.464 -0.364 RESID 119 (A): H 7.900 7.900 7.591 0.309 RESID 120 (T): N 121.800 121.800 120.914 0.886 RESID 120 (T): CA 63.100 63.100 64.118 -1.018 RESID 120 (T): CB 69.800 69.800 69.492 0.308 RESID 120 (T): H 8.170 8.170 8.484 -0.314 RESID 121 (L): N 124.200 124.200 126.763 -2.563 RESID 121 (L): CA 53.100 53.100 53.352 -0.253 RESID 121 (L): CB 46.300 46.300 46.470 -0.170 RESID 121 (L): H 8.640 8.640 8.980 -0.340 RESID 122 (V): N 122.200 122.200 122.376 -0.176 RESID 122 (V): HA 5.290 5.290 4.675 0.615 RESID 122 (V): CA 60.700 60.700 61.434 -0.734 RESID 122 (V): CB 33.300 33.300 32.230 1.070 RESID 122 (V): H 8.860 8.860 8.549 0.311 RESID 123 (F): N 122.900 122.900 126.421 -3.521 RESID 123 (F): HA 5.400 5.400 5.266 0.134 RESID 123 (F): CA 55.400 55.400 56.411 -1.011 RESID 123 (F): CB 44.000 44.000 42.586 1.414 RESID 123 (F): H 9.620 9.620 9.561 0.059 RESID 124 (E): N 125.500 125.500 125.473 0.027 RESID 124 (E): HA 5.900 5.900 4.847 1.053 RESID 124 (E): CA 55.600 55.600 56.646 -1.046 RESID 124 (E): CB 31.800 31.800 29.876 1.924 RESID 124 (E): H 9.180 9.180 8.967 0.213 RESID 125 (V): N 128.100 128.100 121.051 7.049 RESID 125 (V): CA 61.300 61.300 59.971 1.329 RESID 125 (V): CB 35.800 35.800 34.311 1.489 RESID 125 (V): H 9.600 9.600 8.923 0.677 RESID 126 (E): N 128.500 128.500 124.845 3.655 RESID 126 (E): HA 5.630 5.630 5.256 0.374 RESID 126 (E): CA 53.500 53.500 55.065 -1.565 RESID 126 (E): CB 34.000 34.000 34.499 -0.499 RESID 126 (E): H 9.420 9.420 9.173 0.247 RESID 127 (L): N 127.900 127.900 127.946 -0.046 RESID 127 (L): CA 55.100 55.100 54.047 1.053 RESID 127 (L): CB 41.400 41.400 42.840 -1.440 RESID 127 (L): H 8.720 8.720 8.992 -0.272 RESID 128 (L): N 128.700 128.700 128.934 -0.234 RESID 128 (L): HA 4.400 4.400 4.553 -0.153 RESID 128 (L): CA 55.900 55.900 55.245 0.655 RESID 128 (L): CB 43.700 43.700 42.300 1.400 RESID 128 (L): H 8.690 8.690 8.825 -0.135 RESID 129 (A): N 118.600 118.600 118.952 -0.352 RESID 129 (A): HA 4.460 4.460 4.541 -0.081 RESID 129 (A): CA 52.800 52.800 51.447 1.353 RESID 129 (A): CB 21.100 21.100 22.268 -1.168 RESID 129 (A): H 7.810 7.810 7.860 -0.050 N HA C CA CB H RESID 9 (M): -1.365 -0.577 ----- 0.376 -3.772 -0.052 RESID 10 (G): 2.767 ----- ----- -0.360 ----- 0.011 RESID 11 (T): -3.065 0.052 ----- -0.647 2.303 -0.217 RESID 12 (L): 3.249 0.411 ----- -0.082 2.049 0.102 RESID 13 (E): 3.655 -0.167 ----- 0.737 0.188 0.153 RESID 14 (A): 1.934 -0.171 ----- 0.747 0.677 0.518 RESID 15 (Q): 0.551 0.413 ----- -1.286 2.950 -0.367 RESID 16 (T): 3.723 ----- ----- -0.336 2.458 0.145 RESID 17 (Q): -1.926 -0.071 ----- 0.157 0.099 0.338 RESID 18 (G): 0.695 ----- ----- 0.194 ----- 0.194 RESID 19 (P): ----- -0.079 ----- 0.749 -0.103 ----- RESID 20 (G): -4.058 ----- ----- 0.634 ----- 0.333 RESID 21 (S): -4.310 ----- ----- 4.844 7.676 -4.297 RESID 22 (M): -0.654 ----- ----- -0.230 -1.783 0.018 RESID 23 (S): 3.016 -0.331 ----- 0.197 -0.917 0.365 RESID 24 (A): 1.705 -0.380 ----- 0.991 0.078 -0.142 RESID 25 (Q): -4.681 -0.011 ----- -0.752 1.284 -0.238 RESID 26 (L): -4.502 -0.382 ----- 1.087 0.147 -0.070 RESID 27 (E): -0.475 ----- ----- -0.134 -0.873 0.107 RESID 28 (K): 1.252 -0.550 ----- 0.294 1.340 0.503 RESID 29 (K): 2.235 0.480 ----- 0.185 1.494 0.283 RESID 30 (V): -1.250 -0.335 ----- 0.763 0.264 0.256 RESID 31 (L): 0.618 -0.080 ----- 0.367 -1.786 0.439 RESID 32 (T): -0.809 ----- ----- -1.091 2.098 0.109 RESID 33 (P): ----- -0.380 ----- 0.616 0.339 ----- RESID 34 (G): -3.156 ----- ----- 0.000 ----- 0.629 RESID 35 (D): -0.590 -0.188 ----- -0.193 -1.777 0.223 RESID 36 (G): -0.855 ----- ----- -0.415 ----- 0.016 RESID 37 (V): -0.542 0.229 ----- -0.041 4.023 0.663 RESID 38 (T): 11.259 -0.200 ----- 1.135 -4.011 2.970 RESID 39 (K): 3.952 ----- ----- -0.002 1.385 0.086 RESID 40 (P): ----- ----- ----- -0.975 1.127 ----- RESID 41 (Q): 0.204 -0.070 ----- -0.656 0.019 0.498 RESID 42 (A): 1.849 -0.476 ----- 1.268 -1.314 0.106 RESID 43 (G): 2.836 ----- ----- 0.169 ----- 0.231 RESID 44 (K): -0.025 0.132 ----- -0.843 -0.729 0.185 RESID 45 (K): -3.513 0.151 ----- 0.311 1.337 -0.191 RESID 46 (V): -6.168 0.104 ----- -0.211 -0.015 -0.264 RESID 47 (T): -5.805 0.185 ----- -1.346 1.467 -0.324 RESID 48 (V): -4.047 0.596 ----- -1.003 -0.177 0.740 RESID 49 (H): 0.583 0.573 ----- -0.795 1.482 -0.467 RESID 50 (Y): -1.670 0.390 ----- 0.478 2.523 1.888 RESID 51 (D): 0.146 0.020 ----- 0.751 -0.920 0.291 RESID 52 (G): 3.750 ----- ----- 1.082 ----- 0.389 RESID 53 (R): 1.097 0.191 ----- -0.737 0.273 0.666 RESID 54 (F): -5.052 -0.602 ----- 0.588 -1.008 -0.229 RESID 55 (P): ----- 0.024 ----- 0.671 0.081 ----- RESID 56 (D): -3.710 -0.038 ----- -1.478 -0.987 -0.479 RESID 57 (G): 2.647 ----- ----- 0.267 ----- 0.543 RESID 58 (K): 1.116 -0.330 ----- 1.754 -0.867 0.066 RESID 59 (Q): 3.175 -0.029 ----- 0.019 1.174 0.112 RESID 60 (F): -1.818 0.553 ----- -3.994 0.333 -0.295 RESID 61 (D): 3.632 ----- ----- 0.652 1.113 -1.124 RESID 62 (S): -3.885 ----- ----- -0.478 1.376 -0.519 RESID 63 (S): -2.063 -0.131 ----- 0.039 -2.127 -0.720 RESID 64 (R): 3.648 -0.219 ----- 0.498 -0.341 0.371 RESID 65 (S): 0.770 -0.087 ----- 0.864 -0.269 0.091 RESID 66 (R): -1.424 0.190 ----- 0.488 0.815 -0.272 RESID 67 (G): -1.045 ----- ----- 0.934 ----- 0.298 RESID 68 (K): -2.522 0.359 ----- -0.021 0.101 0.092 RESID 69 (P): ----- -0.393 ----- 0.891 -0.346 ----- RESID 70 (F): 6.269 0.098 ----- 0.020 -0.714 0.337 RESID 71 (Q): 4.890 0.357 ----- -1.380 1.141 -0.603 RESID 72 (F): -2.052 -0.345 ----- -0.547 -0.538 -0.797 RESID 73 (T): 0.869 -0.724 ----- -1.239 -1.472 0.457 RESID 74 (L): 3.761 -0.101 ----- 1.276 -1.113 -0.494 RESID 75 (G): 4.864 ----- ----- 0.831 ----- 1.021 RESID 76 (A): -1.317 -0.236 ----- 1.170 -0.317 0.007 RESID 77 (G): 4.955 ----- ----- 1.075 ----- 0.238 RESID 78 (E): 0.371 0.096 ----- -0.874 1.212 0.877 RESID 79 (V): -3.788 -0.140 ----- -2.439 1.197 -0.396 RESID 80 (I): -3.089 -0.215 ----- 0.815 -0.365 -0.459 RESID 81 (K): -0.402 0.228 ----- 0.890 1.000 0.265 RESID 82 (G): -5.002 ----- ----- 0.221 ----- 1.798 RESID 83 (W): -2.560 -0.220 ----- 2.419 0.567 0.262 RESID 84 (D): 1.174 -0.340 ----- 0.226 0.145 -1.162 RESID 85 (Q): -4.285 0.036 ----- -0.455 0.119 0.095 RESID 86 (G): -0.835 ----- ----- 0.386 ----- 0.036 RESID 87 (V): 8.063 -0.439 ----- 2.295 -1.318 1.165 RESID 88 (A): -5.416 -0.242 ----- 0.002 0.092 -1.262 RESID 89 (T): -6.724 0.148 ----- -0.404 1.829 -0.780 RESID 90 (M): 4.085 ----- ----- 1.778 1.346 0.152 RESID 91 (T): -4.503 0.494 ----- 0.076 0.012 -0.936 RESID 92 (L): -0.629 -0.356 ----- 2.240 0.691 0.138 RESID 93 (G): 3.011 ----- ----- -0.439 ----- -0.605 RESID 94 (E): 2.625 -0.662 ----- 0.948 0.559 0.897 RESID 95 (K): -0.665 0.220 ----- -0.512 -1.403 0.142 RESID 96 (A): 1.120 -0.417 ----- 0.259 0.603 0.223 RESID 97 (L): -0.009 0.425 ----- -1.140 2.700 0.393 RESID 98 (F): -4.043 0.479 ----- 0.715 -0.272 0.552 RESID 99 (T): -3.564 ----- ----- 0.478 0.136 0.259 RESID 100 (I): -2.066 ----- ----- 1.402 1.498 0.765 RESID 101 (P): ----- ----- ----- -0.028 0.704 ----- RESID 102 (Y): -3.773 0.472 ----- 0.147 -0.019 0.246 RESID 103 (Q): 6.461 0.175 ----- 1.863 -0.532 1.367 RESID 104 (L): -0.595 -0.023 ----- -0.771 1.555 0.269 RESID 105 (A): 4.911 0.075 ----- -0.381 -1.667 0.252 RESID 106 (Y): 3.863 0.263 ----- 0.350 -0.562 0.957 RESID 107 (G): -2.126 ----- ----- 0.537 ----- 0.611 RESID 108 (E): ----- -0.740 ----- -0.107 -0.098 ----- RESID 109 (R): -3.848 0.022 ----- 1.092 -0.486 1.148 RESID 110 (G): 24.338 ----- ----- -0.459 ----- -0.947 RESID 111 (Y): -1.938 ----- ----- -5.089 -0.595 -0.152 RESID 113 (P): ----- ----- ----- -0.942 2.773 ----- RESID 114 (V): 9.937 -0.132 ----- 1.738 0.679 0.263 RESID 115 (I): -3.213 ----- ----- -0.924 -0.140 -0.321 RESID 117 (P): ----- -0.558 ----- -0.370 1.314 ----- RESID 118 (K): -0.549 -1.056 ----- 0.952 -0.273 -0.977 RESID 119 (A): 0.998 -0.214 ----- 1.509 -0.364 0.309 RESID 120 (T): 0.886 ----- ----- -1.018 0.308 -0.314 RESID 121 (L): -2.563 ----- ----- -0.253 -0.170 -0.340 RESID 122 (V): -0.176 0.615 ----- -0.734 1.070 0.311 RESID 123 (F): -3.521 0.134 ----- -1.011 1.414 0.059 RESID 124 (E): 0.027 1.053 ----- -1.046 1.924 0.213 RESID 125 (V): 7.049 ----- ----- 1.329 1.489 0.677 RESID 126 (E): 3.655 0.374 ----- -1.565 -0.499 0.247 RESID 127 (L): -0.046 ----- ----- 1.053 -1.440 -0.272 RESID 128 (L): -0.234 -0.153 ----- 0.655 1.400 -0.135 RESID 129 (A): -0.352 -0.081 ----- 1.353 -1.168 -0.050 DATA CS_STAT_INFO N RMS: 4.162 ppm Count: 110 Average Difference: -0.231 +/- 4.175 ppm DATA CS_STAT_INFO HA RMS: 0.427 ppm Count: 113 Average Difference: -0.020 +/- 0.428 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.169 ppm Count: 120 Average Difference: -0.126 +/- 1.167 ppm DATA CS_STAT_INFO CB RMS: 1.536 ppm Count: 104 Average Difference: -0.320 +/- 1.509 ppm DATA CS_STAT_INFO HN RMS: 0.748 ppm Count: 110 Average Difference: -0.098 +/- 0.745 ppm