For BMRB entry 18551: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 11 (M): HA 4.440 4.440 4.479 -0.039 RESID 11 (M): C 176.600 176.600 176.535 0.065 RESID 11 (M): CA 55.600 55.600 56.071 -0.471 RESID 11 (M): CB 32.700 32.700 32.481 0.219 RESID 12 (G): N 110.000 110.000 111.870 -1.870 RESID 12 (G): C 173.900 173.900 172.805 1.095 RESID 12 (G): CA 45.300 45.300 44.872 0.428 RESID 13 (D): N 120.500 120.500 121.076 -0.576 RESID 13 (D): HA 4.640 4.640 4.447 0.193 RESID 13 (D): C 176.900 176.900 175.177 1.723 RESID 13 (D): CA 54.500 54.500 54.719 -0.219 RESID 13 (D): CB 41.400 41.400 40.502 0.898 RESID 14 (G): N 109.300 109.300 108.791 0.509 RESID 14 (G): C 174.500 174.500 173.220 1.280 RESID 14 (G): CA 45.500 45.500 44.920 0.580 RESID 15 (E): N 120.600 120.600 122.554 -1.954 RESID 15 (E): HA 4.280 4.280 4.811 -0.531 RESID 15 (E): C 177.200 177.200 175.637 1.563 RESID 15 (E): CA 56.800 56.800 56.368 0.432 RESID 15 (E): CB 30.100 30.100 30.898 -0.798 RESID 16 (G): N 109.900 109.900 110.284 -0.384 RESID 16 (G): C 174.100 174.100 172.881 1.219 RESID 16 (G): CA 45.500 45.500 45.014 0.486 RESID 17 (A): N 123.500 123.500 121.741 1.759 RESID 17 (A): HA 4.300 4.300 5.469 -1.169 RESID 17 (A): C 178.300 178.300 177.611 0.689 RESID 17 (A): CA 52.800 52.800 52.590 0.210 RESID 17 (A): CB 19.300 19.300 20.666 -1.366 RESID 18 (G): N 108.000 108.000 109.091 -1.091 RESID 18 (G): C 174.400 174.400 174.012 0.388 RESID 18 (G): CA 45.400 45.400 45.011 0.389 RESID 19 (V): N 119.100 119.100 119.205 -0.105 RESID 19 (V): HA 4.090 4.090 4.464 -0.374 RESID 19 (V): C 176.400 176.400 175.184 1.216 RESID 19 (V): CA 62.500 62.500 61.691 0.810 RESID 19 (V): CB 32.500 32.500 32.594 -0.094 RESID 20 (L): N 125.100 125.100 117.648 7.452 RESID 20 (L): HA 4.330 4.330 4.705 -0.375 RESID 20 (L): C 177.900 177.900 176.664 1.236 RESID 20 (L): CA 55.400 55.400 54.578 0.822 RESID 20 (L): CB 42.200 42.200 43.311 -1.111 RESID 21 (G): N 109.300 109.300 111.350 -2.050 RESID 21 (G): C 174.200 174.200 174.494 -0.294 RESID 21 (G): CA 45.400 45.400 45.492 -0.092 RESID 22 (L): N 121.600 121.600 118.605 2.995 RESID 22 (L): HA 4.370 4.370 4.824 -0.454 RESID 22 (L): C 177.600 177.600 176.552 1.048 RESID 22 (L): CA 55.200 55.200 54.211 0.989 RESID 22 (L): CB 42.500 42.500 44.435 -1.935 RESID 23 (S): N 116.500 116.500 119.262 -2.762 RESID 23 (S): HA 4.440 4.440 4.198 0.242 RESID 23 (S): C 174.300 174.300 174.676 -0.376 RESID 23 (S): CA 58.300 58.300 60.026 -1.726 RESID 23 (S): CB 63.800 63.800 63.074 0.726 RESID 24 (A): N 126.000 126.000 123.867 2.133 RESID 24 (A): HA 4.350 4.350 4.072 0.278 RESID 24 (A): C 177.700 177.700 177.324 0.376 RESID 24 (A): CA 52.700 52.700 52.416 0.284 RESID 24 (A): CB 19.400 19.400 18.396 1.004 RESID 25 (S): N 114.700 114.700 113.825 0.875 RESID 25 (S): HA 4.430 4.430 4.223 0.207 RESID 25 (S): C 174.200 174.200 172.725 1.475 RESID 25 (S): CA 58.200 58.200 58.175 0.025 RESID 25 (S): CB 63.900 63.900 63.514 0.386 RESID 26 (A): N 125.900 125.900 123.037 2.863 RESID 26 (A): HA 4.340 4.340 4.433 -0.093 RESID 26 (A): C 177.400 177.400 175.412 1.988 RESID 26 (A): CA 52.500 52.500 51.666 0.834 RESID 26 (A): CB 19.400 19.400 20.752 -1.352 RESID 27 (E): N 120.100 120.100 121.394 -1.294 RESID 27 (E): HA 4.240 4.240 4.171 0.069 RESID 27 (E): C 175.400 175.400 175.617 -0.217 RESID 27 (E): CA 56.200 56.200 57.561 -1.361 RESID 27 (E): CB 30.700 30.700 28.116 2.583 RESID 28 (C): N 119.400 119.400 120.824 -1.424 RESID 28 (C): HA 4.590 4.590 4.504 0.086 RESID 28 (C): C 173.000 173.000 174.322 -1.322 RESID 28 (C): CA 57.900 57.900 59.083 -1.183 RESID 28 (C): CB 28.700 28.700 30.261 -1.561 RESID 29 (H): N 124.500 124.500 118.875 5.625 RESID 29 (H): HA 4.640 4.640 4.898 -0.258 RESID 29 (H): C 174.700 174.700 173.135 1.565 RESID 29 (H): CA 55.300 55.300 55.258 0.042 RESID 29 (H): CB 32.400 32.400 31.729 0.671 RESID 30 (L): N 123.900 123.900 123.314 0.586 RESID 30 (L): HA 5.070 5.070 5.135 -0.065 RESID 30 (L): C 178.500 178.500 177.092 1.408 RESID 30 (L): CA 53.800 53.800 52.911 0.889 RESID 30 (L): CB 43.700 43.700 44.898 -1.198 RESID 31 (C): N 126.700 126.700 126.455 0.245 RESID 31 (C): HA 4.810 4.810 4.727 0.083 RESID 31 (C): C 53.800 53.800 175.221 -121.421 RESID 31 (C): CA 57.100 57.100 56.832 0.268 RESID 31 (C): CB 30.300 30.300 26.576 3.724 RESID 32 (P): HA 4.460 4.460 4.263 0.197 RESID 32 (P): C 176.000 176.000 176.384 -0.384 RESID 32 (P): CA 64.000 64.000 65.598 -1.598 RESID 32 (P): CB 32.200 32.200 31.772 0.428 RESID 33 (V): N 122.000 122.000 113.969 8.031 RESID 33 (V): HA 3.810 3.810 4.019 -0.209 RESID 33 (V): C 176.700 176.700 175.714 0.986 RESID 33 (V): CA 64.800 64.800 62.619 2.181 RESID 33 (V): CB 32.700 32.700 32.478 0.222 RESID 34 (C): N 117.100 117.100 118.813 -1.713 RESID 34 (C): HA 5.170 5.170 4.730 0.440 RESID 34 (C): C 176.800 176.800 174.963 1.837 RESID 34 (C): CA 58.500 58.500 56.780 1.720 RESID 34 (C): CB 32.700 32.700 28.786 3.914 RESID 35 (G): N 112.500 112.500 110.832 1.668 RESID 35 (G): C 173.200 173.200 173.617 -0.417 RESID 35 (G): CA 46.400 46.400 46.173 0.227 RESID 36 (E): N 122.500 122.500 124.538 -2.038 RESID 36 (E): HA 3.990 3.990 4.136 -0.146 RESID 36 (E): C 173.800 173.800 174.495 -0.695 RESID 36 (E): CA 57.900 57.900 54.769 3.131 RESID 36 (E): CB 30.500 30.500 31.464 -0.964 RESID 37 (S): N 116.300 116.300 120.845 -4.545 RESID 37 (S): HA 4.820 4.820 4.353 0.467 RESID 37 (S): C 173.300 173.300 173.921 -0.621 RESID 37 (S): CA 57.200 57.200 58.935 -1.735 RESID 37 (S): CB 65.300 65.300 62.839 2.461 RESID 38 (F): N 120.000 120.000 125.474 -5.474 RESID 38 (F): HA 4.650 4.650 4.825 -0.175 RESID 38 (F): CA 57.400 57.400 57.034 0.366 RESID 38 (F): CB 44.000 44.000 40.956 3.044 RESID 39 (A): HA 4.590 4.590 4.334 0.256 RESID 39 (A): C 176.700 176.700 177.386 -0.686 RESID 39 (A): CA 52.700 52.700 53.685 -0.985 RESID 39 (A): CB 19.400 19.400 19.408 -0.008 RESID 40 (S): N 107.500 107.500 114.275 -6.775 RESID 40 (S): HA 4.560 4.560 4.499 0.061 RESID 40 (S): C 173.400 173.400 175.483 -2.083 RESID 40 (S): CA 56.100 56.100 57.990 -1.890 RESID 40 (S): CB 66.400 66.400 64.163 2.237 RESID 41 (K): N 124.400 124.400 126.985 -2.585 RESID 41 (K): HA 3.440 3.440 3.686 -0.246 RESID 41 (K): C 178.600 178.600 178.410 0.190 RESID 41 (K): CA 58.200 58.200 58.504 -0.304 RESID 41 (K): CB 32.100 32.100 32.173 -0.073 RESID 42 (G): N 105.900 105.900 106.974 -1.074 RESID 42 (G): C 176.700 176.700 175.978 0.722 RESID 42 (G): CA 46.900 46.900 46.503 0.397 RESID 43 (A): N 123.500 123.500 123.459 0.041 RESID 43 (A): HA 4.050 4.050 4.011 0.039 RESID 43 (A): C 179.700 179.700 178.880 0.820 RESID 43 (A): CA 54.700 54.700 54.335 0.365 RESID 43 (A): CB 18.800 18.800 18.227 0.572 RESID 44 (Q): N 121.800 121.800 118.388 3.412 RESID 44 (Q): HA 2.600 2.600 3.468 -0.868 RESID 44 (Q): C 177.500 177.500 177.999 -0.499 RESID 44 (Q): CA 59.400 59.400 58.711 0.689 RESID 44 (Q): CB 27.600 27.600 28.509 -0.909 RESID 45 (E): N 120.200 120.200 119.003 1.197 RESID 45 (E): HA 3.770 3.770 3.949 -0.179 RESID 45 (E): C 179.000 179.000 178.772 0.228 RESID 45 (E): CA 59.900 59.900 59.150 0.750 RESID 45 (E): CB 29.400 29.400 29.484 -0.084 RESID 46 (R): N 119.900 119.900 118.391 1.509 RESID 46 (R): HA 3.900 3.900 3.982 -0.082 RESID 46 (R): C 177.800 177.800 178.335 -0.535 RESID 46 (R): CA 59.600 59.600 59.050 0.550 RESID 46 (R): CB 30.100 30.100 29.667 0.433 RESID 47 (H): N 118.200 118.200 119.562 -1.362 RESID 47 (H): HA 4.140 4.140 4.430 -0.290 RESID 47 (H): C 176.300 176.300 177.270 -0.970 RESID 47 (H): CA 59.600 59.600 59.677 -0.077 RESID 47 (H): CB 27.900 27.900 30.320 -2.420 RESID 48 (L): N 120.000 120.000 117.980 2.020 RESID 48 (L): HA 3.810 3.810 4.321 -0.511 RESID 48 (L): C 178.500 178.500 178.161 0.339 RESID 48 (L): CA 59.200 59.200 57.568 1.633 RESID 48 (L): CB 42.700 42.700 42.338 0.362 RESID 49 (R): N 115.400 115.400 116.563 -1.163 RESID 49 (R): HA 3.900 3.900 4.023 -0.123 RESID 49 (R): C 177.600 177.600 177.778 -0.178 RESID 49 (R): CA 58.700 58.700 57.979 0.721 RESID 49 (R): CB 30.500 30.500 30.021 0.479 RESID 50 (L): N 117.200 117.200 117.630 -0.430 RESID 50 (L): HA 4.200 4.200 4.120 0.080 RESID 50 (L): C 179.000 179.000 178.024 0.976 RESID 50 (L): CA 56.800 56.800 56.583 0.217 RESID 50 (L): CB 42.700 42.700 42.246 0.454 RESID 51 (L): N 117.800 117.800 116.530 1.270 RESID 51 (L): HA 4.270 4.270 4.210 0.060 RESID 51 (L): C 178.100 178.100 178.476 -0.376 RESID 51 (L): CA 55.000 55.000 56.165 -1.165 RESID 51 (L): CB 41.200 41.200 42.538 -1.338 RESID 52 (H): N 115.300 115.300 118.010 -2.710 RESID 52 (H): HA 5.360 5.360 4.611 0.749 RESID 52 (H): C 175.000 175.000 174.208 0.792 RESID 52 (H): CA 52.800 52.800 55.076 -2.276 RESID 52 (H): CB 28.900 28.900 28.280 0.620 RESID 53 (A): N 122.100 122.100 122.259 -0.159 RESID 53 (A): HA 4.070 4.070 4.186 -0.116 RESID 53 (A): C 178.300 178.300 177.214 1.086 RESID 53 (A): CA 54.600 54.600 52.081 2.519 RESID 53 (A): CB 18.600 18.600 19.114 -0.514 RESID 54 (A): N 118.200 118.200 120.172 -1.972 RESID 54 (A): HA 4.290 4.290 3.940 0.350 RESID 54 (A): C 177.700 177.700 179.148 -1.448 RESID 54 (A): CA 52.800 52.800 54.279 -1.479 RESID 54 (A): CB 19.000 19.000 18.660 0.340 RESID 55 (Q): N 118.200 118.200 114.855 3.345 RESID 55 (Q): HA 4.380 4.380 4.287 0.093 RESID 55 (Q): C 173.700 173.700 176.033 -2.333 RESID 55 (Q): CA 55.500 55.500 56.020 -0.520 RESID 55 (Q): CB 30.300 30.300 29.677 0.623 RESID 56 (V): N 115.300 115.300 113.875 1.425 RESID 56 (V): HA 4.410 4.410 4.315 0.095 RESID 56 (V): C 174.500 174.500 174.546 -0.046 RESID 56 (V): CA 60.900 60.900 59.909 0.991 RESID 56 (V): CB 33.900 33.900 32.447 1.452 RESID 57 (F): N 122.700 122.700 122.647 0.053 RESID 57 (F): HA 4.830 4.830 4.989 -0.159 RESID 57 (F): CA 55.200 55.200 55.062 0.138 RESID 57 (F): CB 40.000 40.000 40.106 -0.106 RESID 58 (P): HA 4.720 4.720 4.571 0.149 RESID 58 (P): C 175.700 175.700 176.070 -0.370 RESID 58 (P): CA 62.100 62.100 62.290 -0.190 RESID 58 (P): CB 32.300 32.300 31.414 0.886 RESID 59 (C): N 125.200 125.200 126.302 -1.102 RESID 59 (C): HA 4.420 4.420 4.584 -0.164 RESID 59 (C): C 176.300 176.300 176.521 -0.221 RESID 59 (C): CA 60.800 60.800 58.370 2.430 RESID 59 (C): CB 29.500 29.500 27.535 1.965 RESID 60 (K): N 126.400 126.400 129.496 -3.096 RESID 60 (K): HA 4.160 4.160 3.983 0.177 RESID 60 (K): C 176.800 176.800 176.543 0.257 RESID 60 (K): CA 57.100 57.100 58.831 -1.731 RESID 60 (K): CB 32.400 32.400 31.613 0.787 RESID 61 (Y): N 121.900 121.900 117.317 4.583 RESID 61 (Y): HA 4.510 4.510 4.405 0.105 RESID 61 (Y): C 174.300 174.300 176.021 -1.721 RESID 61 (Y): CA 57.700 57.700 59.114 -1.414 RESID 61 (Y): CB 38.000 38.000 38.563 -0.563 RESID 62 (C): N 122.800 122.800 115.834 6.966 RESID 62 (C): HA 5.070 5.070 4.939 0.131 RESID 62 (C): CA 58.200 58.200 55.503 2.697 RESID 62 (C): CB 29.600 29.600 29.112 0.488 RESID 63 (P): HA 4.570 4.570 4.262 0.308 RESID 63 (P): C 176.500 176.500 176.909 -0.409 RESID 63 (P): CA 64.100 64.100 63.497 0.603 RESID 63 (P): CB 31.900 31.900 31.896 0.004 RESID 64 (A): N 125.400 125.400 124.350 1.050 RESID 64 (A): HA 4.030 4.030 4.060 -0.030 RESID 64 (A): C 176.100 176.100 176.042 0.058 RESID 64 (A): CA 53.900 53.900 51.660 2.240 RESID 64 (A): CB 20.200 20.200 18.049 2.151 RESID 65 (T): N 113.200 113.200 120.067 -6.867 RESID 65 (T): HA 4.440 4.440 4.286 0.154 RESID 65 (T): C 171.400 171.400 173.483 -2.083 RESID 65 (T): CA 61.400 61.400 61.838 -0.438 RESID 65 (T): CB 71.600 71.600 69.390 2.210 RESID 66 (F): N 120.900 120.900 125.821 -4.921 RESID 66 (F): HA 4.420 4.420 4.781 -0.361 RESID 66 (F): CA 57.200 57.200 57.353 -0.153 RESID 66 (F): CB 42.700 42.700 40.982 1.718 RESID 67 (Y): HA 5.280 5.280 4.835 0.445 RESID 67 (Y): C 174.800 174.800 175.272 -0.472 RESID 67 (Y): CA 57.800 57.800 58.507 -0.707 RESID 67 (Y): CB 38.500 38.500 38.937 -0.437 RESID 68 (S): N 112.800 112.800 113.685 -0.885 RESID 68 (S): HA 4.440 4.440 4.747 -0.307 RESID 68 (S): C 172.200 172.200 174.127 -1.927 RESID 68 (S): CA 57.000 57.000 57.082 -0.082 RESID 68 (S): CB 66.400 66.400 65.340 1.060 RESID 69 (S): N 117.800 117.800 118.502 -0.702 RESID 69 (S): HA 3.630 3.630 3.364 0.266 RESID 69 (S): CA 61.900 61.900 61.316 0.584 RESID 69 (S): CB 60.900 60.900 61.305 -0.405 RESID 70 (P): HA 4.260 4.260 4.256 0.004 RESID 70 (P): C 179.000 179.000 178.787 0.213 RESID 70 (P): CA 65.700 65.700 65.363 0.337 RESID 70 (P): CB 31.000 31.000 31.226 -0.226 RESID 71 (G): N 105.000 105.000 105.904 -0.904 RESID 71 (G): C 175.700 175.700 175.768 -0.068 RESID 71 (G): CA 46.700 46.700 46.414 0.286 RESID 72 (L): N 123.600 123.600 121.077 2.523 RESID 72 (L): HA 3.490 3.490 3.893 -0.403 RESID 72 (L): C 177.900 177.900 178.721 -0.821 RESID 72 (L): CA 57.800 57.800 57.623 0.177 RESID 72 (L): CB 40.300 40.300 41.596 -1.296 RESID 73 (T): N 117.100 117.100 112.624 4.476 RESID 73 (T): HA 3.710 3.710 4.073 -0.363 RESID 73 (T): C 176.100 176.100 176.691 -0.591 RESID 73 (T): CA 67.300 67.300 64.956 2.344 RESID 73 (T): CB 68.700 68.700 68.333 0.367 RESID 74 (R): N 120.200 120.200 120.322 -0.122 RESID 74 (R): HA 3.980 3.980 3.988 -0.008 RESID 74 (R): C 178.500 178.500 178.743 -0.243 RESID 74 (R): CA 59.600 59.600 59.406 0.194 RESID 74 (R): CB 30.100 30.100 29.744 0.356 RESID 75 (H): N 118.700 118.700 119.979 -1.279 RESID 75 (H): HA 4.270 4.270 4.467 -0.197 RESID 75 (H): C 176.900 176.900 177.214 -0.314 RESID 75 (H): CA 59.600 59.600 59.909 -0.309 RESID 75 (H): CB 28.900 28.900 30.684 -1.784 RESID 76 (I): N 121.600 121.600 118.102 3.498 RESID 76 (I): HA 3.420 3.420 3.964 -0.544 RESID 76 (I): C 177.800 177.800 177.836 -0.036 RESID 76 (I): CA 66.300 66.300 65.040 1.261 RESID 76 (I): CB 38.000 38.000 37.814 0.186 RESID 77 (N): N 115.900 115.900 117.346 -1.446 RESID 77 (N): HA 4.270 4.270 4.639 -0.369 RESID 77 (N): C 176.400 176.400 176.573 -0.173 RESID 77 (N): CA 55.800 55.800 55.960 -0.160 RESID 77 (N): CB 38.400 38.400 38.449 -0.049 RESID 78 (K): N 116.200 116.200 118.743 -2.543 RESID 78 (K): HA 4.170 4.170 4.294 -0.124 RESID 78 (K): C 178.400 178.400 177.257 1.143 RESID 78 (K): CA 58.100 58.100 58.300 -0.201 RESID 78 (K): CB 34.000 34.000 33.601 0.399 RESID 79 (C): N 113.900 113.900 118.320 -4.420 RESID 79 (C): HA 4.090 4.090 4.397 -0.307 RESID 79 (C): C 174.200 174.200 174.472 -0.272 RESID 79 (C): CA 60.700 60.700 58.683 2.017 RESID 79 (C): CB 28.000 28.000 28.148 -0.148 RESID 80 (H): N 117.000 117.000 117.710 -0.710 RESID 80 (H): HA 5.280 5.280 4.825 0.455 RESID 80 (H): CA 51.700 51.700 53.999 -2.299 RESID 80 (H): CB 28.700 28.700 31.497 -2.797 RESID 81 (P): HA 4.320 4.320 4.945 -0.625 RESID 81 (P): C 178.100 178.100 176.994 1.106 RESID 81 (P): CA 64.700 64.700 63.746 0.954 RESID 81 (P): CB 31.500 31.500 31.867 -0.367 RESID 82 (S): N 114.100 114.100 112.714 1.386 RESID 82 (S): HA 4.340 4.340 4.361 -0.021 RESID 82 (S): C 174.900 174.900 174.711 0.189 RESID 82 (S): CA 59.000 59.000 58.448 0.552 RESID 82 (S): CB 63.300 63.300 63.572 -0.272 RESID 83 (E): N 120.600 120.600 123.004 -2.404 RESID 83 (E): HA 4.230 4.230 4.117 0.113 RESID 83 (E): C 176.300 176.300 175.294 1.006 RESID 83 (E): CA 56.100 56.100 55.395 0.705 RESID 83 (E): CB 29.400 29.400 27.907 1.493 RESID 84 (N): N 119.100 119.100 119.763 -0.663 RESID 84 (N): HA 4.710 4.710 4.920 -0.210 RESID 84 (N): C 174.100 174.100 174.831 -0.731 RESID 84 (N): CA 53.200 53.200 52.900 0.300 RESID 84 (N): CB 39.000 39.000 39.562 -0.562 N HA C CA CB H RESID 12 (G): -1.870 ----- 1.095 0.428 ----- ----- RESID 13 (D): -0.576 0.193 1.723 -0.219 0.898 ----- RESID 14 (G): 0.509 ----- 1.280 0.580 ----- ----- RESID 15 (E): -1.954 -0.531 1.563 0.432 -0.798 ----- RESID 16 (G): -0.384 ----- 1.219 0.486 ----- ----- RESID 17 (A): 1.759 -1.169 0.689 0.210 -1.366 ----- RESID 18 (G): -1.091 ----- 0.388 0.389 ----- ----- RESID 19 (V): -0.105 -0.374 1.216 0.810 -0.094 ----- RESID 20 (L): 7.452 -0.375 1.236 0.822 -1.111 ----- RESID 21 (G): -2.050 ----- -0.294 -0.092 ----- ----- RESID 22 (L): 2.995 -0.454 1.048 0.989 -1.935 ----- RESID 23 (S): -2.762 0.242 -0.376 -1.726 0.726 ----- RESID 24 (A): 2.133 0.278 0.376 0.284 1.004 ----- RESID 25 (S): 0.875 0.207 1.475 0.025 0.386 ----- RESID 26 (A): 2.863 -0.093 1.988 0.834 -1.352 ----- RESID 27 (E): -1.294 0.069 -0.217 -1.361 2.583 ----- RESID 28 (C): -1.424 0.086 -1.322 -1.183 -1.561 ----- RESID 29 (H): 5.625 -0.258 1.565 0.042 0.671 ----- RESID 30 (L): 0.586 -0.065 1.408 0.889 -1.198 ----- RESID 31 (C): 0.245 0.083 -121.421 0.268 3.724 ----- RESID 32 (P): ----- 0.197 -0.384 -1.598 0.428 ----- RESID 33 (V): 8.031 -0.209 0.986 2.181 0.222 ----- RESID 34 (C): -1.713 0.440 1.837 1.720 3.914 ----- RESID 35 (G): 1.668 ----- -0.417 0.227 ----- ----- RESID 36 (E): -2.038 -0.146 -0.695 3.131 -0.964 ----- RESID 37 (S): -4.545 0.467 -0.621 -1.735 2.461 ----- RESID 38 (F): -5.474 -0.175 ----- 0.366 3.044 ----- RESID 39 (A): ----- 0.256 -0.686 -0.985 -0.008 ----- RESID 40 (S): -6.775 0.061 -2.083 -1.890 2.237 ----- RESID 41 (K): -2.585 -0.246 0.190 -0.304 -0.073 ----- RESID 42 (G): -1.074 ----- 0.722 0.397 ----- ----- RESID 43 (A): 0.041 0.039 0.820 0.365 0.572 ----- RESID 44 (Q): 3.412 -0.868 -0.499 0.689 -0.909 ----- RESID 45 (E): 1.197 -0.179 0.228 0.750 -0.084 ----- RESID 46 (R): 1.509 -0.082 -0.535 0.550 0.433 ----- RESID 47 (H): -1.362 -0.290 -0.970 -0.077 -2.420 ----- RESID 48 (L): 2.020 -0.511 0.339 1.633 0.362 ----- RESID 49 (R): -1.163 -0.123 -0.178 0.721 0.479 ----- RESID 50 (L): -0.430 0.080 0.976 0.217 0.454 ----- RESID 51 (L): 1.270 0.060 -0.376 -1.165 -1.338 ----- RESID 52 (H): -2.710 0.749 0.792 -2.276 0.620 ----- RESID 53 (A): -0.159 -0.116 1.086 2.519 -0.514 ----- RESID 54 (A): -1.972 0.350 -1.448 -1.479 0.340 ----- RESID 55 (Q): 3.345 0.093 -2.333 -0.520 0.623 ----- RESID 56 (V): 1.425 0.095 -0.046 0.991 1.452 ----- RESID 57 (F): 0.053 -0.159 ----- 0.138 -0.106 ----- RESID 58 (P): ----- 0.149 -0.370 -0.190 0.886 ----- RESID 59 (C): -1.102 -0.164 -0.221 2.430 1.965 ----- RESID 60 (K): -3.096 0.177 0.257 -1.731 0.787 ----- RESID 61 (Y): 4.583 0.105 -1.721 -1.414 -0.563 ----- RESID 62 (C): 6.966 0.131 ----- 2.697 0.488 ----- RESID 63 (P): ----- 0.308 -0.409 0.603 0.004 ----- RESID 64 (A): 1.050 -0.030 0.058 2.240 2.151 ----- RESID 65 (T): -6.867 0.154 -2.083 -0.438 2.210 ----- RESID 66 (F): -4.921 -0.361 ----- -0.153 1.718 ----- RESID 67 (Y): ----- 0.445 -0.472 -0.707 -0.437 ----- RESID 68 (S): -0.885 -0.307 -1.927 -0.082 1.060 ----- RESID 69 (S): -0.702 0.266 ----- 0.584 -0.405 ----- RESID 70 (P): ----- 0.004 0.213 0.337 -0.226 ----- RESID 71 (G): -0.904 ----- -0.068 0.286 ----- ----- RESID 72 (L): 2.523 -0.403 -0.821 0.177 -1.296 ----- RESID 73 (T): 4.476 -0.363 -0.591 2.344 0.367 ----- RESID 74 (R): -0.122 -0.008 -0.243 0.194 0.356 ----- RESID 75 (H): -1.279 -0.197 -0.314 -0.309 -1.784 ----- RESID 76 (I): 3.498 -0.544 -0.036 1.261 0.186 ----- RESID 77 (N): -1.446 -0.369 -0.173 -0.160 -0.049 ----- RESID 78 (K): -2.543 -0.124 1.143 -0.201 0.399 ----- RESID 79 (C): -4.420 -0.307 -0.272 2.017 -0.148 ----- RESID 80 (H): -0.710 0.455 ----- -2.299 -2.797 ----- RESID 81 (P): ----- -0.625 1.106 0.954 -0.367 ----- RESID 82 (S): 1.386 -0.021 0.189 0.552 -0.272 ----- RESID 83 (E): -2.404 0.113 1.006 0.705 1.493 ----- RESID 84 (N): -0.663 -0.210 -0.731 0.300 -0.562 ----- DATA CS_STAT_INFO N RMS: 3.009 ppm Count: 66 Average Difference: 0.062 +/- 3.031 ppm DATA CS_STAT_INFO HA RMS: 0.326 ppm Count: 74 Average Difference: 0.046 +/- 0.325 ppm DATA CS_STAT_INFO C RMS: 14.758 ppm Count: 68 Average Difference: 1.692 +/- 14.770 ppm DATA CS_STAT_INFO CA RMS: 1.186 ppm Count: 74 Average Difference: -0.230 +/- 1.171 ppm DATA CS_STAT_INFO CB RMS: 1.360 ppm Count: 66 Average Difference: -0.260 +/- 1.345 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 11 (M): HA 4.440 4.440 4.357 0.083 RESID 11 (M): C 176.600 176.600 177.256 -0.656 RESID 11 (M): CA 55.600 55.600 55.586 0.014 RESID 11 (M): CB 32.700 32.700 32.453 0.248 RESID 12 (G): N 110.000 110.000 114.089 -4.089 RESID 12 (G): C 173.900 173.900 173.442 0.458 RESID 12 (G): CA 45.300 45.300 44.416 0.884 RESID 13 (D): N 120.500 120.500 122.283 -1.783 RESID 13 (D): HA 4.640 4.640 4.752 -0.112 RESID 13 (D): C 176.900 176.900 176.068 0.832 RESID 13 (D): CA 54.500 54.500 54.962 -0.462 RESID 13 (D): CB 41.400 41.400 41.598 -0.198 RESID 14 (G): N 109.300 109.300 110.745 -1.445 RESID 14 (G): C 174.500 174.500 173.032 1.468 RESID 14 (G): CA 45.500 45.500 45.177 0.323 RESID 15 (E): N 120.600 120.600 117.517 3.083 RESID 15 (E): HA 4.280 4.280 4.936 -0.656 RESID 15 (E): C 177.200 177.200 175.119 2.081 RESID 15 (E): CA 56.800 56.800 55.422 1.378 RESID 15 (E): CB 30.100 30.100 31.784 -1.684 RESID 16 (G): N 109.900 109.900 108.723 1.177 RESID 16 (G): C 174.100 174.100 172.943 1.157 RESID 16 (G): CA 45.500 45.500 45.715 -0.215 RESID 17 (A): N 123.500 123.500 125.800 -2.300 RESID 17 (A): HA 4.300 4.300 4.615 -0.315 RESID 17 (A): C 178.300 178.300 178.178 0.122 RESID 17 (A): CA 52.800 52.800 51.915 0.885 RESID 17 (A): CB 19.300 19.300 20.031 -0.731 RESID 18 (G): N 108.000 108.000 112.443 -4.443 RESID 18 (G): C 174.400 174.400 174.389 0.011 RESID 18 (G): CA 45.400 45.400 44.611 0.789 RESID 19 (V): N 119.100 119.100 122.696 -3.596 RESID 19 (V): HA 4.090 4.090 4.108 -0.018 RESID 19 (V): C 176.400 176.400 175.639 0.761 RESID 19 (V): CA 62.500 62.500 61.803 0.697 RESID 19 (V): CB 32.500 32.500 32.462 0.038 RESID 20 (L): N 125.100 125.100 125.950 -0.850 RESID 20 (L): HA 4.330 4.330 4.544 -0.214 RESID 20 (L): C 177.900 177.900 176.697 1.203 RESID 20 (L): CA 55.400 55.400 54.632 0.768 RESID 20 (L): CB 42.200 42.200 41.243 0.957 RESID 21 (G): N 109.300 109.300 111.143 -1.843 RESID 21 (G): C 174.200 174.200 174.509 -0.309 RESID 21 (G): CA 45.400 45.400 45.537 -0.137 RESID 22 (L): N 121.600 121.600 118.566 3.034 RESID 22 (L): HA 4.370 4.370 4.506 -0.136 RESID 22 (L): C 177.600 177.600 176.853 0.747 RESID 22 (L): CA 55.200 55.200 55.174 0.026 RESID 22 (L): CB 42.500 42.500 41.746 0.754 RESID 23 (S): N 116.500 116.500 116.689 -0.189 RESID 23 (S): HA 4.440 4.440 4.658 -0.218 RESID 23 (S): C 174.300 174.300 173.689 0.611 RESID 23 (S): CA 58.300 58.300 57.278 1.022 RESID 23 (S): CB 63.800 63.800 62.930 0.870 RESID 24 (A): N 126.000 126.000 126.806 -0.806 RESID 24 (A): HA 4.350 4.350 4.557 -0.207 RESID 24 (A): C 177.700 177.700 176.301 1.399 RESID 24 (A): CA 52.700 52.700 52.514 0.186 RESID 24 (A): CB 19.400 19.400 20.063 -0.663 RESID 25 (S): N 114.700 114.700 116.973 -2.273 RESID 25 (S): HA 4.430 4.430 4.490 -0.060 RESID 25 (S): C 174.200 174.200 174.376 -0.176 RESID 25 (S): CA 58.200 58.200 57.933 0.267 RESID 25 (S): CB 63.900 63.900 63.369 0.531 RESID 26 (A): N 125.900 125.900 123.546 2.354 RESID 26 (A): HA 4.340 4.340 4.093 0.247 RESID 26 (A): C 177.400 177.400 176.399 1.001 RESID 26 (A): CA 52.500 52.500 52.542 -0.042 RESID 26 (A): CB 19.400 19.400 18.937 0.463 RESID 27 (E): N 120.100 120.100 117.969 2.131 RESID 27 (E): HA 4.240 4.240 4.347 -0.107 RESID 27 (E): C 175.400 175.400 175.351 0.049 RESID 27 (E): CA 56.200 56.200 57.254 -1.054 RESID 27 (E): CB 30.700 30.700 30.090 0.610 RESID 28 (C): N 119.400 119.400 117.963 1.437 RESID 28 (C): HA 4.590 4.590 4.614 -0.024 RESID 28 (C): C 173.000 173.000 173.586 -0.586 RESID 28 (C): CA 57.900 57.900 58.922 -1.022 RESID 28 (C): CB 28.700 28.700 30.397 -1.697 RESID 29 (H): N 124.500 124.500 118.408 6.092 RESID 29 (H): HA 4.640 4.640 4.862 -0.222 RESID 29 (H): C 174.700 174.700 173.301 1.399 RESID 29 (H): CA 55.300 55.300 55.906 -0.606 RESID 29 (H): CB 32.400 32.400 32.851 -0.451 RESID 30 (L): N 123.900 123.900 124.012 -0.112 RESID 30 (L): HA 5.070 5.070 5.283 -0.213 RESID 30 (L): C 178.500 178.500 176.958 1.542 RESID 30 (L): CA 53.800 53.800 53.022 0.778 RESID 30 (L): CB 43.700 43.700 44.805 -1.105 RESID 31 (C): N 126.700 126.700 124.560 2.140 RESID 31 (C): HA 4.810 4.810 4.869 -0.059 RESID 31 (C): C 53.800 53.800 175.045 -121.245 RESID 31 (C): CA 57.100 57.100 55.770 1.330 RESID 31 (C): CB 30.300 30.300 26.463 3.837 RESID 32 (P): HA 4.460 4.460 4.183 0.277 RESID 32 (P): C 176.000 176.000 176.817 -0.817 RESID 32 (P): CA 64.000 64.000 65.019 -1.019 RESID 32 (P): CB 32.200 32.200 31.471 0.729 RESID 33 (V): N 122.000 122.000 113.054 8.946 RESID 33 (V): HA 3.810 3.810 3.963 -0.153 RESID 33 (V): C 176.700 176.700 175.601 1.099 RESID 33 (V): CA 64.800 64.800 63.479 1.321 RESID 33 (V): CB 32.700 32.700 32.138 0.562 RESID 34 (C): N 117.100 117.100 114.747 2.353 RESID 34 (C): HA 5.170 5.170 4.685 0.485 RESID 34 (C): C 176.800 176.800 174.306 2.494 RESID 34 (C): CA 58.500 58.500 56.409 2.091 RESID 34 (C): CB 32.700 32.700 30.012 2.688 RESID 35 (G): N 112.500 112.500 109.122 3.378 RESID 35 (G): C 173.200 173.200 173.822 -0.622 RESID 35 (G): CA 46.400 46.400 46.756 -0.356 RESID 36 (E): N 122.500 122.500 122.836 -0.336 RESID 36 (E): HA 3.990 3.990 4.089 -0.099 RESID 36 (E): C 173.800 173.800 174.157 -0.357 RESID 36 (E): CA 57.900 57.900 55.668 2.232 RESID 36 (E): CB 30.500 30.500 31.367 -0.867 RESID 37 (S): N 116.300 116.300 118.852 -2.552 RESID 37 (S): HA 4.820 4.820 5.406 -0.586 RESID 37 (S): C 173.300 173.300 173.455 -0.155 RESID 37 (S): CA 57.200 57.200 56.507 0.693 RESID 37 (S): CB 65.300 65.300 64.739 0.561 RESID 38 (F): N 120.000 120.000 122.349 -2.349 RESID 38 (F): HA 4.650 4.650 4.779 -0.129 RESID 38 (F): CA 57.400 57.400 57.072 0.328 RESID 38 (F): CB 44.000 44.000 43.323 0.677 RESID 39 (A): HA 4.590 4.590 4.364 0.226 RESID 39 (A): C 176.700 176.700 177.656 -0.956 RESID 39 (A): CA 52.700 52.700 53.781 -1.081 RESID 39 (A): CB 19.400 19.400 19.057 0.343 RESID 40 (S): N 107.500 107.500 114.607 -7.107 RESID 40 (S): HA 4.560 4.560 4.339 0.221 RESID 40 (S): C 173.400 173.400 174.787 -1.387 RESID 40 (S): CA 56.100 56.100 57.502 -1.402 RESID 40 (S): CB 66.400 66.400 62.989 3.411 RESID 41 (K): N 124.400 124.400 127.419 -3.019 RESID 41 (K): HA 3.440 3.440 3.519 -0.079 RESID 41 (K): C 178.600 178.600 178.059 0.541 RESID 41 (K): CA 58.200 58.200 58.914 -0.714 RESID 41 (K): CB 32.100 32.100 31.959 0.141 RESID 42 (G): N 105.900 105.900 106.615 -0.715 RESID 42 (G): C 176.700 176.700 175.468 1.232 RESID 42 (G): CA 46.900 46.900 46.529 0.371 RESID 43 (A): N 123.500 123.500 123.449 0.051 RESID 43 (A): HA 4.050 4.050 3.857 0.193 RESID 43 (A): C 179.700 179.700 178.996 0.704 RESID 43 (A): CA 54.700 54.700 54.023 0.677 RESID 43 (A): CB 18.800 18.800 17.589 1.211 RESID 44 (Q): N 121.800 121.800 118.576 3.224 RESID 44 (Q): HA 2.600 2.600 4.171 -1.571 RESID 44 (Q): C 177.500 177.500 178.018 -0.518 RESID 44 (Q): CA 59.400 59.400 58.855 0.545 RESID 44 (Q): CB 27.600 27.600 28.754 -1.154 RESID 45 (E): N 120.200 120.200 119.168 1.032 RESID 45 (E): HA 3.770 3.770 3.977 -0.207 RESID 45 (E): C 179.000 179.000 178.947 0.053 RESID 45 (E): CA 59.900 59.900 59.279 0.622 RESID 45 (E): CB 29.400 29.400 29.126 0.274 RESID 46 (R): N 119.900 119.900 117.443 2.457 RESID 46 (R): HA 3.900 3.900 4.012 -0.112 RESID 46 (R): C 177.800 177.800 178.466 -0.666 RESID 46 (R): CA 59.600 59.600 59.383 0.217 RESID 46 (R): CB 30.100 30.100 29.621 0.479 RESID 47 (H): N 118.200 118.200 117.891 0.309 RESID 47 (H): HA 4.140 4.140 4.464 -0.324 RESID 47 (H): C 176.300 176.300 176.969 -0.669 RESID 47 (H): CA 59.600 59.600 59.602 -0.002 RESID 47 (H): CB 27.900 27.900 30.347 -2.447 RESID 48 (L): N 120.000 120.000 119.518 0.482 RESID 48 (L): HA 3.810 3.810 4.459 -0.649 RESID 48 (L): C 178.500 178.500 179.135 -0.635 RESID 48 (L): CA 59.200 59.200 57.249 1.951 RESID 48 (L): CB 42.700 42.700 42.305 0.395 RESID 49 (R): N 115.400 115.400 118.377 -2.977 RESID 49 (R): HA 3.900 3.900 4.037 -0.137 RESID 49 (R): C 177.600 177.600 177.575 0.025 RESID 49 (R): CA 58.700 58.700 58.800 -0.100 RESID 49 (R): CB 30.500 30.500 29.922 0.579 RESID 50 (L): N 117.200 117.200 117.642 -0.442 RESID 50 (L): HA 4.200 4.200 4.203 -0.003 RESID 50 (L): C 179.000 179.000 178.460 0.540 RESID 50 (L): CA 56.800 56.800 56.318 0.482 RESID 50 (L): CB 42.700 42.700 42.515 0.185 RESID 51 (L): N 117.800 117.800 116.594 1.206 RESID 51 (L): HA 4.270 4.270 4.076 0.194 RESID 51 (L): C 178.100 178.100 178.019 0.081 RESID 51 (L): CA 55.000 55.000 56.605 -1.605 RESID 51 (L): CB 41.200 41.200 42.353 -1.153 RESID 52 (H): N 115.300 115.300 116.729 -1.429 RESID 52 (H): HA 5.360 5.360 4.771 0.589 RESID 52 (H): C 175.000 175.000 174.185 0.815 RESID 52 (H): CA 52.800 52.800 54.561 -1.761 RESID 52 (H): CB 28.900 28.900 29.125 -0.225 RESID 53 (A): N 122.100 122.100 122.902 -0.802 RESID 53 (A): HA 4.070 4.070 4.236 -0.166 RESID 53 (A): C 178.300 178.300 177.170 1.130 RESID 53 (A): CA 54.600 54.600 52.289 2.311 RESID 53 (A): CB 18.600 18.600 19.022 -0.422 RESID 54 (A): N 118.200 118.200 119.379 -1.179 RESID 54 (A): HA 4.290 4.290 4.112 0.177 RESID 54 (A): C 177.700 177.700 178.858 -1.158 RESID 54 (A): CA 52.800 52.800 54.340 -1.540 RESID 54 (A): CB 19.000 19.000 18.587 0.413 RESID 55 (Q): N 118.200 118.200 113.921 4.279 RESID 55 (Q): HA 4.380 4.380 4.257 0.123 RESID 55 (Q): C 173.700 173.700 175.719 -2.019 RESID 55 (Q): CA 55.500 55.500 55.211 0.289 RESID 55 (Q): CB 30.300 30.300 30.626 -0.326 RESID 56 (V): N 115.300 115.300 115.391 -0.091 RESID 56 (V): HA 4.410 4.410 4.371 0.039 RESID 56 (V): C 174.500 174.500 174.633 -0.133 RESID 56 (V): CA 60.900 60.900 60.968 -0.068 RESID 56 (V): CB 33.900 33.900 32.274 1.626 RESID 57 (F): N 122.700 122.700 124.573 -1.873 RESID 57 (F): HA 4.830 4.830 5.075 -0.245 RESID 57 (F): CA 55.200 55.200 55.116 0.084 RESID 57 (F): CB 40.000 40.000 40.160 -0.160 RESID 58 (P): HA 4.720 4.720 4.770 -0.050 RESID 58 (P): C 175.700 175.700 176.248 -0.548 RESID 58 (P): CA 62.100 62.100 62.124 -0.025 RESID 58 (P): CB 32.300 32.300 31.763 0.537 RESID 59 (C): N 125.200 125.200 125.777 -0.577 RESID 59 (C): HA 4.420 4.420 4.471 -0.051 RESID 59 (C): C 176.300 176.300 176.758 -0.458 RESID 59 (C): CA 60.800 60.800 59.566 1.234 RESID 59 (C): CB 29.500 29.500 27.628 1.872 RESID 60 (K): N 126.400 126.400 128.573 -2.173 RESID 60 (K): HA 4.160 4.160 4.019 0.141 RESID 60 (K): C 176.800 176.800 176.390 0.410 RESID 60 (K): CA 57.100 57.100 58.729 -1.629 RESID 60 (K): CB 32.400 32.400 32.116 0.284 RESID 61 (Y): N 121.900 121.900 116.663 5.237 RESID 61 (Y): HA 4.510 4.510 4.563 -0.053 RESID 61 (Y): C 174.300 174.300 176.371 -2.071 RESID 61 (Y): CA 57.700 57.700 57.988 -0.288 RESID 61 (Y): CB 38.000 38.000 39.282 -1.282 RESID 62 (C): N 122.800 122.800 118.023 4.777 RESID 62 (C): HA 5.070 5.070 4.958 0.112 RESID 62 (C): CA 58.200 58.200 55.475 2.724 RESID 62 (C): CB 29.600 29.600 29.413 0.187 RESID 63 (P): HA 4.570 4.570 4.300 0.270 RESID 63 (P): C 176.500 176.500 175.758 0.742 RESID 63 (P): CA 64.100 64.100 63.718 0.382 RESID 63 (P): CB 31.900 31.900 30.083 1.817 RESID 64 (A): N 125.400 125.400 127.781 -2.381 RESID 64 (A): HA 4.030 4.030 4.321 -0.291 RESID 64 (A): C 176.100 176.100 175.272 0.828 RESID 64 (A): CA 53.900 53.900 52.297 1.603 RESID 64 (A): CB 20.200 20.200 20.731 -0.531 RESID 65 (T): N 113.200 113.200 118.157 -4.957 RESID 65 (T): HA 4.440 4.440 4.508 -0.068 RESID 65 (T): C 171.400 171.400 173.133 -1.733 RESID 65 (T): CA 61.400 61.400 62.044 -0.644 RESID 65 (T): CB 71.600 71.600 69.277 2.323 RESID 66 (F): N 120.900 120.900 126.296 -5.396 RESID 66 (F): HA 4.420 4.420 4.841 -0.421 RESID 66 (F): CA 57.200 57.200 56.511 0.689 RESID 66 (F): CB 42.700 42.700 41.639 1.061 RESID 67 (Y): HA 5.280 5.280 4.919 0.361 RESID 67 (Y): C 174.800 174.800 174.461 0.339 RESID 67 (Y): CA 57.800 57.800 57.301 0.499 RESID 67 (Y): CB 38.500 38.500 39.806 -1.306 RESID 68 (S): N 112.800 112.800 115.479 -2.679 RESID 68 (S): HA 4.440 4.440 4.735 -0.295 RESID 68 (S): C 172.200 172.200 174.457 -2.257 RESID 68 (S): CA 57.000 57.000 56.979 0.021 RESID 68 (S): CB 66.400 66.400 66.635 -0.235 RESID 69 (S): N 117.800 117.800 120.930 -3.130 RESID 69 (S): HA 3.630 3.630 3.618 0.012 RESID 69 (S): CA 61.900 61.900 62.467 -0.567 RESID 69 (S): CB 60.900 60.900 60.935 -0.035 RESID 70 (P): HA 4.260 4.260 4.288 -0.028 RESID 70 (P): C 179.000 179.000 178.791 0.209 RESID 70 (P): CA 65.700 65.700 65.046 0.654 RESID 70 (P): CB 31.000 31.000 31.120 -0.120 RESID 71 (G): N 105.000 105.000 106.649 -1.649 RESID 71 (G): C 175.700 175.700 176.076 -0.376 RESID 71 (G): CA 46.700 46.700 46.484 0.215 RESID 72 (L): N 123.600 123.600 121.693 1.907 RESID 72 (L): HA 3.490 3.490 4.042 -0.552 RESID 72 (L): C 177.900 177.900 178.645 -0.745 RESID 72 (L): CA 57.800 57.800 57.361 0.439 RESID 72 (L): CB 40.300 40.300 41.825 -1.525 RESID 73 (T): N 117.100 117.100 114.500 2.600 RESID 73 (T): HA 3.710 3.710 4.002 -0.292 RESID 73 (T): C 176.100 176.100 176.274 -0.174 RESID 73 (T): CA 67.300 67.300 66.147 1.153 RESID 73 (T): CB 68.700 68.700 68.478 0.222 RESID 74 (R): N 120.200 120.200 121.340 -1.140 RESID 74 (R): HA 3.980 3.980 3.951 0.029 RESID 74 (R): C 178.500 178.500 178.302 0.198 RESID 74 (R): CA 59.600 59.600 59.722 -0.122 RESID 74 (R): CB 30.100 30.100 29.669 0.431 RESID 75 (H): N 118.700 118.700 119.348 -0.648 RESID 75 (H): HA 4.270 4.270 4.439 -0.169 RESID 75 (H): C 176.900 176.900 177.428 -0.528 RESID 75 (H): CA 59.600 59.600 59.817 -0.217 RESID 75 (H): CB 28.900 28.900 30.493 -1.593 RESID 76 (I): N 121.600 121.600 117.685 3.915 RESID 76 (I): HA 3.420 3.420 3.818 -0.398 RESID 76 (I): C 177.800 177.800 177.853 -0.053 RESID 76 (I): CA 66.300 66.300 65.314 0.986 RESID 76 (I): CB 38.000 38.000 37.692 0.308 RESID 77 (N): N 115.900 115.900 117.748 -1.848 RESID 77 (N): HA 4.270 4.270 4.511 -0.241 RESID 77 (N): C 176.400 176.400 176.586 -0.186 RESID 77 (N): CA 55.800 55.800 55.705 0.095 RESID 77 (N): CB 38.400 38.400 38.599 -0.199 RESID 78 (K): N 116.200 116.200 119.517 -3.317 RESID 78 (K): HA 4.170 4.170 4.286 -0.116 RESID 78 (K): C 178.400 178.400 177.231 1.169 RESID 78 (K): CA 58.100 58.100 58.043 0.057 RESID 78 (K): CB 34.000 34.000 33.116 0.884 RESID 79 (C): N 113.900 113.900 119.323 -5.423 RESID 79 (C): HA 4.090 4.090 4.439 -0.349 RESID 79 (C): C 174.200 174.200 174.414 -0.214 RESID 79 (C): CA 60.700 60.700 58.645 2.055 RESID 79 (C): CB 28.000 28.000 28.133 -0.133 RESID 80 (H): N 117.000 117.000 118.341 -1.341 RESID 80 (H): HA 5.280 5.280 4.754 0.526 RESID 80 (H): CA 51.700 51.700 54.195 -2.495 RESID 80 (H): CB 28.700 28.700 30.873 -2.173 RESID 81 (P): HA 4.320 4.320 4.916 -0.596 RESID 81 (P): C 178.100 178.100 177.031 1.069 RESID 81 (P): CA 64.700 64.700 63.669 1.030 RESID 81 (P): CB 31.500 31.500 31.791 -0.291 RESID 82 (S): N 114.100 114.100 114.112 -0.012 RESID 82 (S): HA 4.340 4.340 4.760 -0.420 RESID 82 (S): C 174.900 174.900 175.075 -0.175 RESID 82 (S): CA 59.000 59.000 57.995 1.005 RESID 82 (S): CB 63.300 63.300 62.939 0.361 RESID 83 (E): N 120.600 120.600 121.763 -1.163 RESID 83 (E): HA 4.230 4.230 4.264 -0.034 RESID 83 (E): C 176.300 176.300 175.388 0.912 RESID 83 (E): CA 56.100 56.100 55.684 0.416 RESID 83 (E): CB 29.400 29.400 27.263 2.137 RESID 84 (N): N 119.100 119.100 120.234 -1.134 RESID 84 (N): HA 4.710 4.710 4.753 -0.043 RESID 84 (N): C 174.100 174.100 174.703 -0.603 RESID 84 (N): CA 53.200 53.200 53.354 -0.154 RESID 84 (N): CB 39.000 39.000 39.390 -0.390 N HA C CA CB H RESID 12 (G): -4.089 ----- 0.458 0.884 ----- ----- RESID 13 (D): -1.783 -0.112 0.832 -0.462 -0.198 ----- RESID 14 (G): -1.445 ----- 1.468 0.323 ----- ----- RESID 15 (E): 3.083 -0.656 2.081 1.378 -1.684 ----- RESID 16 (G): 1.177 ----- 1.157 -0.215 ----- ----- RESID 17 (A): -2.300 -0.315 0.122 0.885 -0.731 ----- RESID 18 (G): -4.443 ----- 0.011 0.789 ----- ----- RESID 19 (V): -3.596 -0.018 0.761 0.697 0.038 ----- RESID 20 (L): -0.850 -0.214 1.203 0.768 0.957 ----- RESID 21 (G): -1.843 ----- -0.309 -0.137 ----- ----- RESID 22 (L): 3.034 -0.136 0.747 0.026 0.754 ----- RESID 23 (S): -0.189 -0.218 0.611 1.022 0.870 ----- RESID 24 (A): -0.806 -0.207 1.399 0.186 -0.663 ----- RESID 25 (S): -2.273 -0.060 -0.176 0.267 0.531 ----- RESID 26 (A): 2.354 0.247 1.001 -0.042 0.463 ----- RESID 27 (E): 2.131 -0.107 0.049 -1.054 0.610 ----- RESID 28 (C): 1.437 -0.024 -0.586 -1.022 -1.697 ----- RESID 29 (H): 6.092 -0.222 1.399 -0.606 -0.451 ----- RESID 30 (L): -0.112 -0.213 1.542 0.778 -1.105 ----- RESID 31 (C): 2.140 -0.059 -121.245 1.330 3.837 ----- RESID 32 (P): ----- 0.277 -0.817 -1.019 0.729 ----- RESID 33 (V): 8.946 -0.153 1.099 1.321 0.562 ----- RESID 34 (C): 2.353 0.485 2.494 2.091 2.688 ----- RESID 35 (G): 3.378 ----- -0.622 -0.356 ----- ----- RESID 36 (E): -0.336 -0.099 -0.357 2.232 -0.867 ----- RESID 37 (S): -2.552 -0.586 -0.155 0.693 0.561 ----- RESID 38 (F): -2.349 -0.129 ----- 0.328 0.677 ----- RESID 39 (A): ----- 0.226 -0.956 -1.081 0.343 ----- RESID 40 (S): -7.107 0.221 -1.387 -1.402 3.411 ----- RESID 41 (K): -3.019 -0.079 0.541 -0.714 0.141 ----- RESID 42 (G): -0.715 ----- 1.232 0.371 ----- ----- RESID 43 (A): 0.051 0.193 0.704 0.677 1.211 ----- RESID 44 (Q): 3.224 -1.571 -0.518 0.545 -1.154 ----- RESID 45 (E): 1.032 -0.207 0.053 0.622 0.274 ----- RESID 46 (R): 2.457 -0.112 -0.666 0.217 0.479 ----- RESID 47 (H): 0.309 -0.324 -0.669 -0.002 -2.447 ----- RESID 48 (L): 0.482 -0.649 -0.635 1.951 0.395 ----- RESID 49 (R): -2.977 -0.137 0.025 -0.100 0.579 ----- RESID 50 (L): -0.442 -0.003 0.540 0.482 0.185 ----- RESID 51 (L): 1.206 0.194 0.081 -1.605 -1.153 ----- RESID 52 (H): -1.429 0.589 0.815 -1.761 -0.225 ----- RESID 53 (A): -0.802 -0.166 1.130 2.311 -0.422 ----- RESID 54 (A): -1.179 0.177 -1.158 -1.540 0.413 ----- RESID 55 (Q): 4.279 0.123 -2.019 0.289 -0.326 ----- RESID 56 (V): -0.091 0.039 -0.133 -0.068 1.626 ----- RESID 57 (F): -1.873 -0.245 ----- 0.084 -0.160 ----- RESID 58 (P): ----- -0.050 -0.548 -0.025 0.537 ----- RESID 59 (C): -0.577 -0.051 -0.458 1.234 1.872 ----- RESID 60 (K): -2.173 0.141 0.410 -1.629 0.284 ----- RESID 61 (Y): 5.237 -0.053 -2.071 -0.288 -1.282 ----- RESID 62 (C): 4.777 0.112 ----- 2.724 0.187 ----- RESID 63 (P): ----- 0.270 0.742 0.382 1.817 ----- RESID 64 (A): -2.381 -0.291 0.828 1.603 -0.531 ----- RESID 65 (T): -4.957 -0.068 -1.733 -0.644 2.323 ----- RESID 66 (F): -5.396 -0.421 ----- 0.689 1.061 ----- RESID 67 (Y): ----- 0.361 0.339 0.499 -1.306 ----- RESID 68 (S): -2.679 -0.295 -2.257 0.021 -0.235 ----- RESID 69 (S): -3.130 0.012 ----- -0.567 -0.035 ----- RESID 70 (P): ----- -0.028 0.209 0.654 -0.120 ----- RESID 71 (G): -1.649 ----- -0.376 0.215 ----- ----- RESID 72 (L): 1.907 -0.552 -0.745 0.439 -1.525 ----- RESID 73 (T): 2.600 -0.292 -0.174 1.153 0.222 ----- RESID 74 (R): -1.140 0.029 0.198 -0.122 0.431 ----- RESID 75 (H): -0.648 -0.169 -0.528 -0.217 -1.593 ----- RESID 76 (I): 3.915 -0.398 -0.053 0.986 0.308 ----- RESID 77 (N): -1.848 -0.241 -0.186 0.095 -0.199 ----- RESID 78 (K): -3.317 -0.116 1.169 0.057 0.884 ----- RESID 79 (C): -5.423 -0.349 -0.214 2.055 -0.133 ----- RESID 80 (H): -1.341 0.526 ----- -2.495 -2.173 ----- RESID 81 (P): ----- -0.596 1.069 1.030 -0.291 ----- RESID 82 (S): -0.012 -0.420 -0.175 1.005 0.361 ----- RESID 83 (E): -1.163 -0.034 0.912 0.416 2.137 ----- RESID 84 (N): -1.134 -0.043 -0.603 -0.154 -0.390 ----- DATA CS_STAT_INFO N RMS: 2.958 ppm Count: 66 Average Difference: 0.303 +/- 2.965 ppm DATA CS_STAT_INFO HA RMS: 0.326 ppm Count: 74 Average Difference: 0.092 +/- 0.315 ppm DATA CS_STAT_INFO C RMS: 14.734 ppm Count: 68 Average Difference: 1.673 +/- 14.748 ppm DATA CS_STAT_INFO CA RMS: 1.030 ppm Count: 74 Average Difference: -0.263 +/- 1.003 ppm DATA CS_STAT_INFO CB RMS: 1.198 ppm Count: 66 Average Difference: -0.180 +/- 1.193 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 11 (M): HA 4.440 4.440 4.755 -0.315 RESID 11 (M): C 176.600 176.600 175.777 0.823 RESID 11 (M): CA 55.600 55.600 56.038 -0.438 RESID 11 (M): CB 32.700 32.700 33.468 -0.768 RESID 12 (G): N 110.000 110.000 112.674 -2.674 RESID 12 (G): C 173.900 173.900 173.608 0.292 RESID 12 (G): CA 45.300 45.300 44.885 0.415 RESID 13 (D): N 120.500 120.500 120.336 0.164 RESID 13 (D): HA 4.640 4.640 4.664 -0.024 RESID 13 (D): C 176.900 176.900 175.560 1.340 RESID 13 (D): CA 54.500 54.500 54.139 0.361 RESID 13 (D): CB 41.400 41.400 42.512 -1.112 RESID 14 (G): N 109.300 109.300 111.039 -1.739 RESID 14 (G): C 174.500 174.500 173.115 1.385 RESID 14 (G): CA 45.500 45.500 45.262 0.238 RESID 15 (E): N 120.600 120.600 120.164 0.436 RESID 15 (E): HA 4.280 4.280 4.807 -0.527 RESID 15 (E): C 177.200 177.200 175.920 1.280 RESID 15 (E): CA 56.800 56.800 55.855 0.945 RESID 15 (E): CB 30.100 30.100 31.647 -1.547 RESID 16 (G): N 109.900 109.900 108.474 1.426 RESID 16 (G): C 174.100 174.100 172.747 1.353 RESID 16 (G): CA 45.500 45.500 44.878 0.622 RESID 17 (A): N 123.500 123.500 123.247 0.253 RESID 17 (A): HA 4.300 4.300 4.863 -0.563 RESID 17 (A): C 178.300 178.300 176.887 1.413 RESID 17 (A): CA 52.800 52.800 52.462 0.338 RESID 17 (A): CB 19.300 19.300 19.879 -0.579 RESID 18 (G): N 108.000 108.000 110.504 -2.504 RESID 18 (G): C 174.400 174.400 174.578 -0.178 RESID 18 (G): CA 45.400 45.400 44.938 0.462 RESID 19 (V): N 119.100 119.100 117.388 1.712 RESID 19 (V): HA 4.090 4.090 4.565 -0.475 RESID 19 (V): C 176.400 176.400 176.073 0.327 RESID 19 (V): CA 62.500 62.500 62.606 -0.106 RESID 19 (V): CB 32.500 32.500 32.389 0.111 RESID 20 (L): N 125.100 125.100 121.634 3.466 RESID 20 (L): HA 4.330 4.330 4.791 -0.461 RESID 20 (L): C 177.900 177.900 176.477 1.423 RESID 20 (L): CA 55.400 55.400 54.340 1.060 RESID 20 (L): CB 42.200 42.200 44.049 -1.849 RESID 21 (G): N 109.300 109.300 109.420 -0.120 RESID 21 (G): C 174.200 174.200 173.494 0.706 RESID 21 (G): CA 45.400 45.400 44.930 0.470 RESID 22 (L): N 121.600 121.600 122.824 -1.224 RESID 22 (L): HA 4.370 4.370 4.575 -0.205 RESID 22 (L): C 177.600 177.600 178.115 -0.515 RESID 22 (L): CA 55.200 55.200 54.480 0.720 RESID 22 (L): CB 42.500 42.500 42.719 -0.219 RESID 23 (S): N 116.500 116.500 118.045 -1.545 RESID 23 (S): HA 4.440 4.440 4.348 0.092 RESID 23 (S): C 174.300 174.300 175.404 -1.104 RESID 23 (S): CA 58.300 58.300 58.745 -0.445 RESID 23 (S): CB 63.800 63.800 63.971 -0.171 RESID 24 (A): N 126.000 126.000 124.920 1.080 RESID 24 (A): HA 4.350 4.350 3.952 0.398 RESID 24 (A): C 177.700 177.700 177.364 0.336 RESID 24 (A): CA 52.700 52.700 53.167 -0.467 RESID 24 (A): CB 19.400 19.400 17.569 1.831 RESID 25 (S): N 114.700 114.700 114.794 -0.094 RESID 25 (S): HA 4.430 4.430 4.096 0.334 RESID 25 (S): C 174.200 174.200 174.282 -0.082 RESID 25 (S): CA 58.200 58.200 59.222 -1.022 RESID 25 (S): CB 63.900 63.900 62.857 1.043 RESID 26 (A): N 125.900 125.900 123.436 2.464 RESID 26 (A): HA 4.340 4.340 4.394 -0.054 RESID 26 (A): C 177.400 177.400 176.026 1.374 RESID 26 (A): CA 52.500 52.500 52.881 -0.381 RESID 26 (A): CB 19.400 19.400 19.367 0.032 RESID 27 (E): N 120.100 120.100 118.245 1.855 RESID 27 (E): HA 4.240 4.240 4.515 -0.275 RESID 27 (E): C 175.400 175.400 174.728 0.672 RESID 27 (E): CA 56.200 56.200 55.789 0.411 RESID 27 (E): CB 30.700 30.700 30.544 0.156 RESID 28 (C): N 119.400 119.400 118.028 1.372 RESID 28 (C): HA 4.590 4.590 4.373 0.217 RESID 28 (C): C 173.000 173.000 173.816 -0.816 RESID 28 (C): CA 57.900 57.900 58.469 -0.569 RESID 28 (C): CB 28.700 28.700 31.515 -2.815 RESID 29 (H): N 124.500 124.500 120.365 4.135 RESID 29 (H): HA 4.640 4.640 4.645 -0.005 RESID 29 (H): C 174.700 174.700 174.510 0.190 RESID 29 (H): CA 55.300 55.300 56.643 -1.343 RESID 29 (H): CB 32.400 32.400 30.212 2.188 RESID 30 (L): N 123.900 123.900 123.684 0.216 RESID 30 (L): HA 5.070 5.070 5.121 -0.051 RESID 30 (L): C 178.500 178.500 177.099 1.401 RESID 30 (L): CA 53.800 53.800 52.938 0.862 RESID 30 (L): CB 43.700 43.700 44.215 -0.515 RESID 31 (C): N 126.700 126.700 126.016 0.684 RESID 31 (C): HA 4.810 4.810 4.748 0.062 RESID 31 (C): C 53.800 53.800 175.238 -121.438 RESID 31 (C): CA 57.100 57.100 56.778 0.322 RESID 31 (C): CB 30.300 30.300 27.015 3.285 RESID 32 (P): HA 4.460 4.460 4.192 0.268 RESID 32 (P): C 176.000 176.000 176.643 -0.643 RESID 32 (P): CA 64.000 64.000 65.440 -1.440 RESID 32 (P): CB 32.200 32.200 31.691 0.509 RESID 33 (V): N 122.000 122.000 112.272 9.728 RESID 33 (V): HA 3.810 3.810 3.950 -0.140 RESID 33 (V): C 176.700 176.700 176.109 0.591 RESID 33 (V): CA 64.800 64.800 63.076 1.724 RESID 33 (V): CB 32.700 32.700 31.559 1.141 RESID 34 (C): N 117.100 117.100 117.988 -0.888 RESID 34 (C): HA 5.170 5.170 4.801 0.369 RESID 34 (C): C 176.800 176.800 174.869 1.931 RESID 34 (C): CA 58.500 58.500 57.077 1.423 RESID 34 (C): CB 32.700 32.700 29.305 3.395 RESID 35 (G): N 112.500 112.500 110.667 1.833 RESID 35 (G): C 173.200 173.200 173.608 -0.408 RESID 35 (G): CA 46.400 46.400 46.268 0.132 RESID 36 (E): N 122.500 122.500 124.372 -1.872 RESID 36 (E): HA 3.990 3.990 4.168 -0.178 RESID 36 (E): C 173.800 173.800 174.648 -0.848 RESID 36 (E): CA 57.900 57.900 54.823 3.077 RESID 36 (E): CB 30.500 30.500 32.172 -1.672 RESID 37 (S): N 116.300 116.300 121.757 -5.457 RESID 37 (S): HA 4.820 4.820 4.265 0.555 RESID 37 (S): C 173.300 173.300 173.429 -0.129 RESID 37 (S): CA 57.200 57.200 58.693 -1.493 RESID 37 (S): CB 65.300 65.300 63.282 2.018 RESID 38 (F): N 120.000 120.000 125.508 -5.508 RESID 38 (F): HA 4.650 4.650 4.744 -0.094 RESID 38 (F): CA 57.400 57.400 57.124 0.276 RESID 38 (F): CB 44.000 44.000 41.130 2.870 RESID 39 (A): HA 4.590 4.590 4.244 0.346 RESID 39 (A): C 176.700 176.700 178.450 -1.750 RESID 39 (A): CA 52.700 52.700 53.892 -1.192 RESID 39 (A): CB 19.400 19.400 18.938 0.462 RESID 40 (S): N 107.500 107.500 115.739 -8.239 RESID 40 (S): HA 4.560 4.560 4.563 -0.003 RESID 40 (S): C 173.400 173.400 175.482 -2.082 RESID 40 (S): CA 56.100 56.100 58.397 -2.297 RESID 40 (S): CB 66.400 66.400 63.803 2.597 RESID 41 (K): N 124.400 124.400 127.620 -3.220 RESID 41 (K): HA 3.440 3.440 4.017 -0.577 RESID 41 (K): C 178.600 178.600 178.494 0.106 RESID 41 (K): CA 58.200 58.200 58.748 -0.548 RESID 41 (K): CB 32.100 32.100 31.987 0.113 RESID 42 (G): N 105.900 105.900 106.696 -0.796 RESID 42 (G): C 176.700 176.700 176.112 0.588 RESID 42 (G): CA 46.900 46.900 46.590 0.310 RESID 43 (A): N 123.500 123.500 123.741 -0.241 RESID 43 (A): HA 4.050 4.050 4.099 -0.049 RESID 43 (A): C 179.700 179.700 179.152 0.548 RESID 43 (A): CA 54.700 54.700 54.319 0.381 RESID 43 (A): CB 18.800 18.800 18.169 0.631 RESID 44 (Q): N 121.800 121.800 118.362 3.438 RESID 44 (Q): HA 2.600 2.600 3.418 -0.818 RESID 44 (Q): C 177.500 177.500 177.931 -0.431 RESID 44 (Q): CA 59.400 59.400 58.302 1.098 RESID 44 (Q): CB 27.600 27.600 28.412 -0.812 RESID 45 (E): N 120.200 120.200 119.219 0.981 RESID 45 (E): HA 3.770 3.770 4.007 -0.237 RESID 45 (E): C 179.000 179.000 178.755 0.245 RESID 45 (E): CA 59.900 59.900 59.361 0.539 RESID 45 (E): CB 29.400 29.400 29.667 -0.267 RESID 46 (R): N 119.900 119.900 117.510 2.390 RESID 46 (R): HA 3.900 3.900 4.013 -0.113 RESID 46 (R): C 177.800 177.800 178.643 -0.843 RESID 46 (R): CA 59.600 59.600 58.972 0.628 RESID 46 (R): CB 30.100 30.100 29.532 0.568 RESID 47 (H): N 118.200 118.200 118.963 -0.763 RESID 47 (H): HA 4.140 4.140 4.397 -0.257 RESID 47 (H): C 176.300 176.300 176.849 -0.549 RESID 47 (H): CA 59.600 59.600 59.561 0.039 RESID 47 (H): CB 27.900 27.900 30.387 -2.487 RESID 48 (L): N 120.000 120.000 119.373 0.627 RESID 48 (L): HA 3.810 3.810 4.320 -0.510 RESID 48 (L): C 178.500 178.500 178.412 0.088 RESID 48 (L): CA 59.200 59.200 57.388 1.812 RESID 48 (L): CB 42.700 42.700 42.291 0.409 RESID 49 (R): N 115.400 115.400 115.974 -0.574 RESID 49 (R): HA 3.900 3.900 4.077 -0.177 RESID 49 (R): C 177.600 177.600 177.890 -0.290 RESID 49 (R): CA 58.700 58.700 58.675 0.025 RESID 49 (R): CB 30.500 30.500 30.346 0.154 RESID 50 (L): N 117.200 117.200 118.199 -0.999 RESID 50 (L): HA 4.200 4.200 4.224 -0.024 RESID 50 (L): C 179.000 179.000 178.687 0.313 RESID 50 (L): CA 56.800 56.800 56.238 0.562 RESID 50 (L): CB 42.700 42.700 42.392 0.308 RESID 51 (L): N 117.800 117.800 118.138 -0.338 RESID 51 (L): HA 4.270 4.270 4.110 0.160 RESID 51 (L): C 178.100 178.100 179.118 -1.018 RESID 51 (L): CA 55.000 55.000 56.992 -1.992 RESID 51 (L): CB 41.200 41.200 42.103 -0.903 RESID 52 (H): N 115.300 115.300 117.946 -2.646 RESID 52 (H): HA 5.360 5.360 4.582 0.778 RESID 52 (H): C 175.000 175.000 174.731 0.269 RESID 52 (H): CA 52.800 52.800 54.830 -2.030 RESID 52 (H): CB 28.900 28.900 28.459 0.441 RESID 53 (A): N 122.100 122.100 121.610 0.490 RESID 53 (A): HA 4.070 4.070 4.292 -0.222 RESID 53 (A): C 178.300 178.300 176.982 1.318 RESID 53 (A): CA 54.600 54.600 52.603 1.997 RESID 53 (A): CB 18.600 18.600 18.905 -0.305 RESID 54 (A): N 118.200 118.200 118.913 -0.713 RESID 54 (A): HA 4.290 4.290 3.956 0.334 RESID 54 (A): C 177.700 177.700 178.601 -0.901 RESID 54 (A): CA 52.800 52.800 53.878 -1.078 RESID 54 (A): CB 19.000 19.000 18.655 0.345 RESID 55 (Q): N 118.200 118.200 114.463 3.737 RESID 55 (Q): HA 4.380 4.380 4.107 0.273 RESID 55 (Q): C 173.700 173.700 175.125 -1.425 RESID 55 (Q): CA 55.500 55.500 55.285 0.215 RESID 55 (Q): CB 30.300 30.300 30.145 0.155 RESID 56 (V): N 115.300 115.300 115.233 0.067 RESID 56 (V): HA 4.410 4.410 4.184 0.226 RESID 56 (V): C 174.500 174.500 174.680 -0.180 RESID 56 (V): CA 60.900 60.900 60.830 0.070 RESID 56 (V): CB 33.900 33.900 32.020 1.879 RESID 57 (F): N 122.700 122.700 125.630 -2.930 RESID 57 (F): HA 4.830 4.830 4.985 -0.155 RESID 57 (F): CA 55.200 55.200 55.716 -0.516 RESID 57 (F): CB 40.000 40.000 39.318 0.682 RESID 58 (P): HA 4.720 4.720 4.871 -0.151 RESID 58 (P): C 175.700 175.700 176.543 -0.843 RESID 58 (P): CA 62.100 62.100 62.180 -0.080 RESID 58 (P): CB 32.300 32.300 31.444 0.856 RESID 59 (C): N 125.200 125.200 127.268 -2.068 RESID 59 (C): HA 4.420 4.420 4.472 -0.052 RESID 59 (C): C 176.300 176.300 176.455 -0.155 RESID 59 (C): CA 60.800 60.800 59.342 1.458 RESID 59 (C): CB 29.500 29.500 27.851 1.649 RESID 60 (K): N 126.400 126.400 128.624 -2.224 RESID 60 (K): HA 4.160 4.160 3.966 0.194 RESID 60 (K): C 176.800 176.800 176.647 0.153 RESID 60 (K): CA 57.100 57.100 59.039 -1.939 RESID 60 (K): CB 32.400 32.400 32.058 0.342 RESID 61 (Y): N 121.900 121.900 116.155 5.745 RESID 61 (Y): HA 4.510 4.510 4.284 0.226 RESID 61 (Y): C 174.300 174.300 176.229 -1.929 RESID 61 (Y): CA 57.700 57.700 58.397 -0.697 RESID 61 (Y): CB 38.000 38.000 38.266 -0.266 RESID 62 (C): N 122.800 122.800 115.491 7.309 RESID 62 (C): HA 5.070 5.070 4.933 0.137 RESID 62 (C): CA 58.200 58.200 55.432 2.768 RESID 62 (C): CB 29.600 29.600 29.123 0.476 RESID 63 (P): HA 4.570 4.570 4.327 0.243 RESID 63 (P): C 176.500 176.500 176.120 0.380 RESID 63 (P): CA 64.100 64.100 63.373 0.727 RESID 63 (P): CB 31.900 31.900 31.709 0.191 RESID 64 (A): N 125.400 125.400 124.462 0.938 RESID 64 (A): HA 4.030 4.030 4.182 -0.152 RESID 64 (A): C 176.100 176.100 176.384 -0.284 RESID 64 (A): CA 53.900 53.900 52.022 1.878 RESID 64 (A): CB 20.200 20.200 18.723 1.477 RESID 65 (T): N 113.200 113.200 115.295 -2.095 RESID 65 (T): HA 4.440 4.440 4.360 0.080 RESID 65 (T): C 171.400 171.400 173.221 -1.821 RESID 65 (T): CA 61.400 61.400 60.765 0.635 RESID 65 (T): CB 71.600 71.600 69.967 1.633 RESID 66 (F): N 120.900 120.900 122.393 -1.493 RESID 66 (F): HA 4.420 4.420 4.870 -0.450 RESID 66 (F): CA 57.200 57.200 57.223 -0.023 RESID 66 (F): CB 42.700 42.700 42.397 0.303 RESID 67 (Y): HA 5.280 5.280 4.643 0.637 RESID 67 (Y): C 174.800 174.800 175.108 -0.308 RESID 67 (Y): CA 57.800 57.800 60.446 -2.646 RESID 67 (Y): CB 38.500 38.500 39.230 -0.730 RESID 68 (S): N 112.800 112.800 112.239 0.561 RESID 68 (S): HA 4.440 4.440 4.801 -0.361 RESID 68 (S): C 172.200 172.200 174.789 -2.589 RESID 68 (S): CA 57.000 57.000 57.182 -0.182 RESID 68 (S): CB 66.400 66.400 66.401 -0.001 RESID 69 (S): N 117.800 117.800 120.429 -2.629 RESID 69 (S): HA 3.630 3.630 4.036 -0.406 RESID 69 (S): CA 61.900 61.900 61.700 0.200 RESID 69 (S): CB 60.900 60.900 60.911 -0.011 RESID 70 (P): HA 4.260 4.260 4.152 0.108 RESID 70 (P): C 179.000 179.000 179.001 -0.001 RESID 70 (P): CA 65.700 65.700 66.085 -0.385 RESID 70 (P): CB 31.000 31.000 31.113 -0.113 RESID 71 (G): N 105.000 105.000 104.751 0.249 RESID 71 (G): C 175.700 175.700 175.822 -0.122 RESID 71 (G): CA 46.700 46.700 46.279 0.421 RESID 72 (L): N 123.600 123.600 122.292 1.308 RESID 72 (L): HA 3.490 3.490 3.966 -0.476 RESID 72 (L): C 177.900 177.900 178.646 -0.746 RESID 72 (L): CA 57.800 57.800 57.620 0.180 RESID 72 (L): CB 40.300 40.300 41.743 -1.443 RESID 73 (T): N 117.100 117.100 112.283 4.817 RESID 73 (T): HA 3.710 3.710 3.987 -0.277 RESID 73 (T): C 176.100 176.100 176.822 -0.722 RESID 73 (T): CA 67.300 67.300 65.350 1.950 RESID 73 (T): CB 68.700 68.700 68.519 0.181 RESID 74 (R): N 120.200 120.200 120.063 0.137 RESID 74 (R): HA 3.980 3.980 3.978 0.002 RESID 74 (R): C 178.500 178.500 178.469 0.031 RESID 74 (R): CA 59.600 59.600 59.118 0.482 RESID 74 (R): CB 30.100 30.100 29.908 0.192 RESID 75 (H): N 118.700 118.700 119.809 -1.109 RESID 75 (H): HA 4.270 4.270 4.394 -0.124 RESID 75 (H): C 176.900 176.900 177.461 -0.561 RESID 75 (H): CA 59.600 59.600 59.744 -0.144 RESID 75 (H): CB 28.900 28.900 30.381 -1.481 RESID 76 (I): N 121.600 121.600 118.529 3.071 RESID 76 (I): HA 3.420 3.420 3.996 -0.576 RESID 76 (I): C 177.800 177.800 177.222 0.578 RESID 76 (I): CA 66.300 66.300 64.300 2.000 RESID 76 (I): CB 38.000 38.000 37.523 0.478 RESID 77 (N): N 115.900 115.900 117.507 -1.607 RESID 77 (N): HA 4.270 4.270 4.588 -0.318 RESID 77 (N): C 176.400 176.400 176.327 0.073 RESID 77 (N): CA 55.800 55.800 55.203 0.597 RESID 77 (N): CB 38.400 38.400 38.689 -0.289 RESID 78 (K): N 116.200 116.200 119.820 -3.620 RESID 78 (K): HA 4.170 4.170 4.315 -0.145 RESID 78 (K): C 178.400 178.400 176.897 1.503 RESID 78 (K): CA 58.100 58.100 57.614 0.486 RESID 78 (K): CB 34.000 34.000 33.893 0.107 RESID 79 (C): N 113.900 113.900 117.180 -3.280 RESID 79 (C): HA 4.090 4.090 4.430 -0.340 RESID 79 (C): C 174.200 174.200 173.842 0.358 RESID 79 (C): CA 60.700 60.700 57.989 2.711 RESID 79 (C): CB 28.000 28.000 27.632 0.368 RESID 80 (H): N 117.000 117.000 117.092 -0.092 RESID 80 (H): HA 5.280 5.280 4.893 0.387 RESID 80 (H): CA 51.700 51.700 54.464 -2.764 RESID 80 (H): CB 28.700 28.700 31.119 -2.419 RESID 81 (P): HA 4.320 4.320 4.851 -0.531 RESID 81 (P): C 178.100 178.100 177.844 0.256 RESID 81 (P): CA 64.700 64.700 64.495 0.205 RESID 81 (P): CB 31.500 31.500 32.113 -0.613 RESID 82 (S): N 114.100 114.100 114.601 -0.501 RESID 82 (S): HA 4.340 4.340 4.221 0.119 RESID 82 (S): C 174.900 174.900 175.101 -0.201 RESID 82 (S): CA 59.000 59.000 59.748 -0.748 RESID 82 (S): CB 63.300 63.300 62.937 0.363 RESID 83 (E): N 120.600 120.600 118.405 2.195 RESID 83 (E): HA 4.230 4.230 4.048 0.182 RESID 83 (E): C 176.300 176.300 175.513 0.787 RESID 83 (E): CA 56.100 56.100 56.918 -0.818 RESID 83 (E): CB 29.400 29.400 27.181 2.219 RESID 84 (N): N 119.100 119.100 116.976 2.124 RESID 84 (N): HA 4.710 4.710 4.741 -0.031 RESID 84 (N): C 174.100 174.100 173.148 0.952 RESID 84 (N): CA 53.200 53.200 53.578 -0.378 RESID 84 (N): CB 39.000 39.000 39.686 -0.686 N HA C CA CB H RESID 12 (G): -2.674 ----- 0.292 0.415 ----- ----- RESID 13 (D): 0.164 -0.024 1.340 0.361 -1.112 ----- RESID 14 (G): -1.739 ----- 1.385 0.238 ----- ----- RESID 15 (E): 0.436 -0.527 1.280 0.945 -1.547 ----- RESID 16 (G): 1.426 ----- 1.353 0.622 ----- ----- RESID 17 (A): 0.253 -0.563 1.413 0.338 -0.579 ----- RESID 18 (G): -2.504 ----- -0.178 0.462 ----- ----- RESID 19 (V): 1.712 -0.475 0.327 -0.106 0.111 ----- RESID 20 (L): 3.466 -0.461 1.423 1.060 -1.849 ----- RESID 21 (G): -0.120 ----- 0.706 0.470 ----- ----- RESID 22 (L): -1.224 -0.205 -0.515 0.720 -0.219 ----- RESID 23 (S): -1.545 0.092 -1.104 -0.445 -0.171 ----- RESID 24 (A): 1.080 0.398 0.336 -0.467 1.831 ----- RESID 25 (S): -0.094 0.334 -0.082 -1.022 1.043 ----- RESID 26 (A): 2.464 -0.054 1.374 -0.381 0.032 ----- RESID 27 (E): 1.855 -0.275 0.672 0.411 0.156 ----- RESID 28 (C): 1.372 0.217 -0.816 -0.569 -2.815 ----- RESID 29 (H): 4.135 -0.005 0.190 -1.343 2.188 ----- RESID 30 (L): 0.216 -0.051 1.401 0.862 -0.515 ----- RESID 31 (C): 0.684 0.062 -121.438 0.322 3.285 ----- RESID 32 (P): ----- 0.268 -0.643 -1.440 0.509 ----- RESID 33 (V): 9.728 -0.140 0.591 1.724 1.141 ----- RESID 34 (C): -0.888 0.369 1.931 1.423 3.395 ----- RESID 35 (G): 1.833 ----- -0.408 0.132 ----- ----- RESID 36 (E): -1.872 -0.178 -0.848 3.077 -1.672 ----- RESID 37 (S): -5.457 0.555 -0.129 -1.493 2.018 ----- RESID 38 (F): -5.508 -0.094 ----- 0.276 2.870 ----- RESID 39 (A): ----- 0.346 -1.750 -1.192 0.462 ----- RESID 40 (S): -8.239 -0.003 -2.082 -2.297 2.597 ----- RESID 41 (K): -3.220 -0.577 0.106 -0.548 0.113 ----- RESID 42 (G): -0.796 ----- 0.588 0.310 ----- ----- RESID 43 (A): -0.241 -0.049 0.548 0.381 0.631 ----- RESID 44 (Q): 3.438 -0.818 -0.431 1.098 -0.812 ----- RESID 45 (E): 0.981 -0.237 0.245 0.539 -0.267 ----- RESID 46 (R): 2.390 -0.113 -0.843 0.628 0.568 ----- RESID 47 (H): -0.763 -0.257 -0.549 0.039 -2.487 ----- RESID 48 (L): 0.627 -0.510 0.088 1.812 0.409 ----- RESID 49 (R): -0.574 -0.177 -0.290 0.025 0.154 ----- RESID 50 (L): -0.999 -0.024 0.313 0.562 0.308 ----- RESID 51 (L): -0.338 0.160 -1.018 -1.992 -0.903 ----- RESID 52 (H): -2.646 0.778 0.269 -2.030 0.441 ----- RESID 53 (A): 0.490 -0.222 1.318 1.997 -0.305 ----- RESID 54 (A): -0.713 0.334 -0.901 -1.078 0.345 ----- RESID 55 (Q): 3.737 0.273 -1.425 0.215 0.155 ----- RESID 56 (V): 0.067 0.226 -0.180 0.070 1.879 ----- RESID 57 (F): -2.930 -0.155 ----- -0.516 0.682 ----- RESID 58 (P): ----- -0.151 -0.843 -0.080 0.856 ----- RESID 59 (C): -2.068 -0.052 -0.155 1.458 1.649 ----- RESID 60 (K): -2.224 0.194 0.153 -1.939 0.342 ----- RESID 61 (Y): 5.745 0.226 -1.929 -0.697 -0.266 ----- RESID 62 (C): 7.309 0.137 ----- 2.768 0.476 ----- RESID 63 (P): ----- 0.243 0.380 0.727 0.191 ----- RESID 64 (A): 0.938 -0.152 -0.284 1.878 1.477 ----- RESID 65 (T): -2.095 0.080 -1.821 0.635 1.633 ----- RESID 66 (F): -1.493 -0.450 ----- -0.023 0.303 ----- RESID 67 (Y): ----- 0.637 -0.308 -2.646 -0.730 ----- RESID 68 (S): 0.561 -0.361 -2.589 -0.182 -0.001 ----- RESID 69 (S): -2.629 -0.406 ----- 0.200 -0.011 ----- RESID 70 (P): ----- 0.108 -0.001 -0.385 -0.113 ----- RESID 71 (G): 0.249 ----- -0.122 0.421 ----- ----- RESID 72 (L): 1.308 -0.476 -0.746 0.180 -1.443 ----- RESID 73 (T): 4.817 -0.277 -0.722 1.950 0.181 ----- RESID 74 (R): 0.137 0.002 0.031 0.482 0.192 ----- RESID 75 (H): -1.109 -0.124 -0.561 -0.144 -1.481 ----- RESID 76 (I): 3.071 -0.576 0.578 2.000 0.478 ----- RESID 77 (N): -1.607 -0.318 0.073 0.597 -0.289 ----- RESID 78 (K): -3.620 -0.145 1.503 0.486 0.107 ----- RESID 79 (C): -3.280 -0.340 0.358 2.711 0.368 ----- RESID 80 (H): -0.092 0.387 ----- -2.764 -2.419 ----- RESID 81 (P): ----- -0.531 0.256 0.205 -0.613 ----- RESID 82 (S): -0.501 0.119 -0.201 -0.748 0.363 ----- RESID 83 (E): 2.195 0.182 0.787 -0.818 2.219 ----- RESID 84 (N): 2.124 -0.031 0.952 -0.378 -0.686 ----- DATA CS_STAT_INFO N RMS: 2.867 ppm Count: 66 Average Difference: -0.079 +/- 2.888 ppm DATA CS_STAT_INFO HA RMS: 0.317 ppm Count: 74 Average Difference: 0.055 +/- 0.314 ppm DATA CS_STAT_INFO C RMS: 14.757 ppm Count: 68 Average Difference: 1.772 +/- 14.759 ppm DATA CS_STAT_INFO CA RMS: 1.191 ppm Count: 74 Average Difference: -0.136 +/- 1.191 ppm DATA CS_STAT_INFO CB RMS: 1.294 ppm Count: 66 Average Difference: -0.213 +/- 1.286 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 11 (M): HA 4.440 4.440 4.533 -0.093 RESID 11 (M): C 176.600 176.600 173.940 2.660 RESID 11 (M): CA 55.600 55.600 55.647 -0.047 RESID 11 (M): CB 32.700 32.700 35.631 -2.931 RESID 12 (G): N 110.000 110.000 113.751 -3.751 RESID 12 (G): C 173.900 173.900 172.166 1.734 RESID 12 (G): CA 45.300 45.300 45.008 0.292 RESID 13 (D): N 120.500 120.500 120.034 0.466 RESID 13 (D): HA 4.640 4.640 4.534 0.106 RESID 13 (D): C 176.900 176.900 175.392 1.508 RESID 13 (D): CA 54.500 54.500 53.288 1.212 RESID 13 (D): CB 41.400 41.400 41.675 -0.275 RESID 14 (G): N 109.300 109.300 108.030 1.270 RESID 14 (G): C 174.500 174.500 173.960 0.540 RESID 14 (G): CA 45.500 45.500 45.410 0.090 RESID 15 (E): N 120.600 120.600 122.016 -1.416 RESID 15 (E): HA 4.280 4.280 4.352 -0.072 RESID 15 (E): C 177.200 177.200 177.664 -0.464 RESID 15 (E): CA 56.800 56.800 56.413 0.387 RESID 15 (E): CB 30.100 30.100 29.855 0.245 RESID 16 (G): N 109.900 109.900 108.212 1.688 RESID 16 (G): C 174.100 174.100 173.544 0.556 RESID 16 (G): CA 45.500 45.500 44.599 0.901 RESID 17 (A): N 123.500 123.500 124.761 -1.261 RESID 17 (A): HA 4.300 4.300 4.630 -0.330 RESID 17 (A): C 178.300 178.300 176.934 1.366 RESID 17 (A): CA 52.800 52.800 51.650 1.150 RESID 17 (A): CB 19.300 19.300 20.140 -0.840 RESID 18 (G): N 108.000 108.000 109.492 -1.492 RESID 18 (G): C 174.400 174.400 173.523 0.877 RESID 18 (G): CA 45.400 45.400 45.463 -0.063 RESID 19 (V): N 119.100 119.100 118.936 0.164 RESID 19 (V): HA 4.090 4.090 4.444 -0.354 RESID 19 (V): C 176.400 176.400 174.527 1.873 RESID 19 (V): CA 62.500 62.500 61.128 1.372 RESID 19 (V): CB 32.500 32.500 32.819 -0.319 RESID 20 (L): N 125.100 125.100 117.415 7.685 RESID 20 (L): HA 4.330 4.330 4.847 -0.517 RESID 20 (L): C 177.900 177.900 175.192 2.708 RESID 20 (L): CA 55.400 55.400 54.595 0.805 RESID 20 (L): CB 42.200 42.200 43.269 -1.069 RESID 21 (G): N 109.300 109.300 107.154 2.146 RESID 21 (G): C 174.200 174.200 173.255 0.945 RESID 21 (G): CA 45.400 45.400 45.369 0.031 RESID 22 (L): N 121.600 121.600 123.870 -2.270 RESID 22 (L): HA 4.370 4.370 4.596 -0.226 RESID 22 (L): C 177.600 177.600 178.028 -0.428 RESID 22 (L): CA 55.200 55.200 55.037 0.163 RESID 22 (L): CB 42.500 42.500 42.307 0.193 RESID 23 (S): N 116.500 116.500 121.028 -4.528 RESID 23 (S): HA 4.440 4.440 4.021 0.419 RESID 23 (S): C 174.300 174.300 174.215 0.085 RESID 23 (S): CA 58.300 58.300 60.076 -1.776 RESID 23 (S): CB 63.800 63.800 62.971 0.829 RESID 24 (A): N 126.000 126.000 123.290 2.710 RESID 24 (A): HA 4.350 4.350 3.984 0.366 RESID 24 (A): C 177.700 177.700 176.919 0.781 RESID 24 (A): CA 52.700 52.700 52.643 0.057 RESID 24 (A): CB 19.400 19.400 17.958 1.442 RESID 25 (S): N 114.700 114.700 114.254 0.446 RESID 25 (S): HA 4.430 4.430 4.307 0.123 RESID 25 (S): C 174.200 174.200 175.045 -0.845 RESID 25 (S): CA 58.200 58.200 59.557 -1.357 RESID 25 (S): CB 63.900 63.900 63.109 0.791 RESID 26 (A): N 125.900 125.900 123.032 2.868 RESID 26 (A): HA 4.340 4.340 4.537 -0.197 RESID 26 (A): C 177.400 177.400 176.248 1.152 RESID 26 (A): CA 52.500 52.500 51.019 1.482 RESID 26 (A): CB 19.400 19.400 21.362 -1.962 RESID 27 (E): N 120.100 120.100 120.236 -0.136 RESID 27 (E): HA 4.240 4.240 4.258 -0.018 RESID 27 (E): C 175.400 175.400 177.400 -2.000 RESID 27 (E): CA 56.200 56.200 56.745 -0.545 RESID 27 (E): CB 30.700 30.700 30.696 0.004 RESID 28 (C): N 119.400 119.400 116.919 2.481 RESID 28 (C): HA 4.590 4.590 4.133 0.457 RESID 28 (C): C 173.000 173.000 174.268 -1.268 RESID 28 (C): CA 57.900 57.900 61.073 -3.173 RESID 28 (C): CB 28.700 28.700 26.561 2.139 RESID 29 (H): N 124.500 124.500 116.421 8.079 RESID 29 (H): HA 4.640 4.640 4.845 -0.205 RESID 29 (H): C 174.700 174.700 173.053 1.647 RESID 29 (H): CA 55.300 55.300 54.575 0.725 RESID 29 (H): CB 32.400 32.400 30.940 1.460 RESID 30 (L): N 123.900 123.900 123.226 0.674 RESID 30 (L): HA 5.070 5.070 5.179 -0.109 RESID 30 (L): C 178.500 178.500 177.247 1.253 RESID 30 (L): CA 53.800 53.800 52.824 0.976 RESID 30 (L): CB 43.700 43.700 43.594 0.106 RESID 31 (C): N 126.700 126.700 124.688 2.012 RESID 31 (C): HA 4.810 4.810 4.684 0.126 RESID 31 (C): C 53.800 53.800 175.458 -121.658 RESID 31 (C): CA 57.100 57.100 57.315 -0.215 RESID 31 (C): CB 30.300 30.300 27.275 3.025 RESID 32 (P): HA 4.460 4.460 4.154 0.306 RESID 32 (P): C 176.000 176.000 176.289 -0.289 RESID 32 (P): CA 64.000 64.000 65.129 -1.129 RESID 32 (P): CB 32.200 32.200 31.591 0.609 RESID 33 (V): N 122.000 122.000 111.777 10.223 RESID 33 (V): HA 3.810 3.810 4.054 -0.244 RESID 33 (V): C 176.700 176.700 175.225 1.475 RESID 33 (V): CA 64.800 64.800 62.526 2.274 RESID 33 (V): CB 32.700 32.700 32.148 0.552 RESID 34 (C): N 117.100 117.100 115.942 1.158 RESID 34 (C): HA 5.170 5.170 5.294 -0.124 RESID 34 (C): C 176.800 176.800 175.070 1.730 RESID 34 (C): CA 58.500 58.500 56.122 2.378 RESID 34 (C): CB 32.700 32.700 29.034 3.666 RESID 35 (G): N 112.500 112.500 111.483 1.017 RESID 35 (G): C 173.200 173.200 173.117 0.083 RESID 35 (G): CA 46.400 46.400 46.013 0.387 RESID 36 (E): N 122.500 122.500 124.684 -2.184 RESID 36 (E): HA 3.990 3.990 4.324 -0.334 RESID 36 (E): C 173.800 173.800 174.164 -0.364 RESID 36 (E): CA 57.900 57.900 55.504 2.396 RESID 36 (E): CB 30.500 30.500 31.966 -1.466 RESID 37 (S): N 116.300 116.300 121.740 -5.440 RESID 37 (S): HA 4.820 4.820 4.431 0.389 RESID 37 (S): C 173.300 173.300 173.456 -0.156 RESID 37 (S): CA 57.200 57.200 58.109 -0.909 RESID 37 (S): CB 65.300 65.300 62.843 2.457 RESID 38 (F): N 120.000 120.000 125.117 -5.117 RESID 38 (F): HA 4.650 4.650 4.609 0.041 RESID 38 (F): CA 57.400 57.400 57.113 0.287 RESID 38 (F): CB 44.000 44.000 40.789 3.211 RESID 39 (A): HA 4.590 4.590 4.067 0.523 RESID 39 (A): C 176.700 176.700 177.893 -1.193 RESID 39 (A): CA 52.700 52.700 53.434 -0.734 RESID 39 (A): CB 19.400 19.400 19.073 0.327 RESID 40 (S): N 107.500 107.500 114.109 -6.609 RESID 40 (S): HA 4.560 4.560 4.669 -0.109 RESID 40 (S): C 173.400 173.400 175.612 -2.212 RESID 40 (S): CA 56.100 56.100 56.998 -0.898 RESID 40 (S): CB 66.400 66.400 63.783 2.617 RESID 41 (K): N 124.400 124.400 130.597 -6.197 RESID 41 (K): HA 3.440 3.440 4.004 -0.564 RESID 41 (K): C 178.600 178.600 177.823 0.777 RESID 41 (K): CA 58.200 58.200 57.902 0.298 RESID 41 (K): CB 32.100 32.100 32.203 -0.103 RESID 42 (G): N 105.900 105.900 106.931 -1.031 RESID 42 (G): C 176.700 176.700 175.523 1.177 RESID 42 (G): CA 46.900 46.900 47.190 -0.290 RESID 43 (A): N 123.500 123.500 123.528 -0.028 RESID 43 (A): HA 4.050 4.050 4.077 -0.027 RESID 43 (A): C 179.700 179.700 179.161 0.539 RESID 43 (A): CA 54.700 54.700 54.071 0.630 RESID 43 (A): CB 18.800 18.800 18.073 0.727 RESID 44 (Q): N 121.800 121.800 119.123 2.677 RESID 44 (Q): HA 2.600 2.600 3.420 -0.820 RESID 44 (Q): C 177.500 177.500 178.165 -0.665 RESID 44 (Q): CA 59.400 59.400 58.452 0.948 RESID 44 (Q): CB 27.600 27.600 28.279 -0.679 RESID 45 (E): N 120.200 120.200 118.297 1.903 RESID 45 (E): HA 3.770 3.770 4.099 -0.329 RESID 45 (E): C 179.000 179.000 178.770 0.230 RESID 45 (E): CA 59.900 59.900 58.426 1.474 RESID 45 (E): CB 29.400 29.400 29.276 0.124 RESID 46 (R): N 119.900 119.900 119.173 0.727 RESID 46 (R): HA 3.900 3.900 3.992 -0.092 RESID 46 (R): C 177.800 177.800 178.594 -0.794 RESID 46 (R): CA 59.600 59.600 59.076 0.524 RESID 46 (R): CB 30.100 30.100 29.651 0.449 RESID 47 (H): N 118.200 118.200 119.162 -0.962 RESID 47 (H): HA 4.140 4.140 4.326 -0.186 RESID 47 (H): C 176.300 176.300 177.627 -1.327 RESID 47 (H): CA 59.600 59.600 59.766 -0.166 RESID 47 (H): CB 27.900 27.900 30.371 -2.471 RESID 48 (L): N 120.000 120.000 117.857 2.143 RESID 48 (L): HA 3.810 3.810 4.433 -0.623 RESID 48 (L): C 178.500 178.500 179.598 -1.098 RESID 48 (L): CA 59.200 59.200 57.658 1.542 RESID 48 (L): CB 42.700 42.700 41.656 1.044 RESID 49 (R): N 115.400 115.400 116.828 -1.428 RESID 49 (R): HA 3.900 3.900 4.234 -0.334 RESID 49 (R): C 177.600 177.600 177.199 0.401 RESID 49 (R): CA 58.700 58.700 57.864 0.836 RESID 49 (R): CB 30.500 30.500 30.591 -0.091 RESID 50 (L): N 117.200 117.200 116.512 0.688 RESID 50 (L): HA 4.200 4.200 4.476 -0.276 RESID 50 (L): C 179.000 179.000 178.568 0.432 RESID 50 (L): CA 56.800 56.800 55.798 1.002 RESID 50 (L): CB 42.700 42.700 42.872 -0.172 RESID 51 (L): N 117.800 117.800 117.781 0.019 RESID 51 (L): HA 4.270 4.270 4.052 0.218 RESID 51 (L): C 178.100 178.100 177.472 0.628 RESID 51 (L): CA 55.000 55.000 56.057 -1.057 RESID 51 (L): CB 41.200 41.200 42.141 -0.941 RESID 52 (H): N 115.300 115.300 114.950 0.350 RESID 52 (H): HA 5.360 5.360 4.690 0.670 RESID 52 (H): C 175.000 175.000 174.602 0.398 RESID 52 (H): CA 52.800 52.800 55.545 -2.745 RESID 52 (H): CB 28.900 28.900 30.575 -1.675 RESID 53 (A): N 122.100 122.100 122.798 -0.698 RESID 53 (A): HA 4.070 4.070 4.669 -0.599 RESID 53 (A): C 178.300 178.300 178.287 0.013 RESID 53 (A): CA 54.600 54.600 53.522 1.078 RESID 53 (A): CB 18.600 18.600 19.231 -0.631 RESID 54 (A): N 118.200 118.200 119.417 -1.217 RESID 54 (A): HA 4.290 4.290 4.009 0.281 RESID 54 (A): C 177.700 177.700 178.121 -0.421 RESID 54 (A): CA 52.800 52.800 53.944 -1.144 RESID 54 (A): CB 19.000 19.000 18.173 0.827 RESID 55 (Q): N 118.200 118.200 114.791 3.409 RESID 55 (Q): HA 4.380 4.380 4.413 -0.033 RESID 55 (Q): C 173.700 173.700 175.447 -1.747 RESID 55 (Q): CA 55.500 55.500 54.934 0.566 RESID 55 (Q): CB 30.300 30.300 29.643 0.657 RESID 56 (V): N 115.300 115.300 114.365 0.935 RESID 56 (V): HA 4.410 4.410 4.456 -0.046 RESID 56 (V): C 174.500 174.500 174.221 0.279 RESID 56 (V): CA 60.900 60.900 60.338 0.562 RESID 56 (V): CB 33.900 33.900 33.754 0.146 RESID 57 (F): N 122.700 122.700 121.835 0.865 RESID 57 (F): HA 4.830 4.830 5.028 -0.198 RESID 57 (F): CA 55.200 55.200 55.139 0.061 RESID 57 (F): CB 40.000 40.000 40.755 -0.755 RESID 58 (P): HA 4.720 4.720 4.756 -0.036 RESID 58 (P): C 175.700 175.700 176.230 -0.530 RESID 58 (P): CA 62.100 62.100 62.338 -0.238 RESID 58 (P): CB 32.300 32.300 31.510 0.790 RESID 59 (C): N 125.200 125.200 126.243 -1.043 RESID 59 (C): HA 4.420 4.420 4.501 -0.081 RESID 59 (C): C 176.300 176.300 176.416 -0.116 RESID 59 (C): CA 60.800 60.800 58.925 1.875 RESID 59 (C): CB 29.500 29.500 27.371 2.129 RESID 60 (K): N 126.400 126.400 128.868 -2.468 RESID 60 (K): HA 4.160 4.160 3.912 0.248 RESID 60 (K): C 176.800 176.800 176.969 -0.169 RESID 60 (K): CA 57.100 57.100 59.213 -2.113 RESID 60 (K): CB 32.400 32.400 31.991 0.409 RESID 61 (Y): N 121.900 121.900 114.557 7.343 RESID 61 (Y): HA 4.510 4.510 4.514 -0.004 RESID 61 (Y): C 174.300 174.300 176.359 -2.059 RESID 61 (Y): CA 57.700 57.700 58.042 -0.342 RESID 61 (Y): CB 38.000 38.000 38.783 -0.783 RESID 62 (C): N 122.800 122.800 117.407 5.393 RESID 62 (C): HA 5.070 5.070 4.955 0.115 RESID 62 (C): CA 58.200 58.200 55.391 2.809 RESID 62 (C): CB 29.600 29.600 29.452 0.148 RESID 63 (P): HA 4.570 4.570 4.320 0.250 RESID 63 (P): C 176.500 176.500 175.742 0.758 RESID 63 (P): CA 64.100 64.100 63.599 0.501 RESID 63 (P): CB 31.900 31.900 29.943 1.957 RESID 64 (A): N 125.400 125.400 128.166 -2.766 RESID 64 (A): HA 4.030 4.030 4.271 -0.241 RESID 64 (A): C 176.100 176.100 175.005 1.095 RESID 64 (A): CA 53.900 53.900 51.968 1.932 RESID 64 (A): CB 20.200 20.200 20.570 -0.370 RESID 65 (T): N 113.200 113.200 118.833 -5.633 RESID 65 (T): HA 4.440 4.440 4.311 0.129 RESID 65 (T): C 171.400 171.400 173.322 -1.922 RESID 65 (T): CA 61.400 61.400 61.731 -0.331 RESID 65 (T): CB 71.600 71.600 69.322 2.278 RESID 66 (F): N 120.900 120.900 123.994 -3.094 RESID 66 (F): HA 4.420 4.420 4.686 -0.266 RESID 66 (F): CA 57.200 57.200 56.573 0.627 RESID 66 (F): CB 42.700 42.700 42.087 0.613 RESID 67 (Y): HA 5.280 5.280 4.853 0.427 RESID 67 (Y): C 174.800 174.800 174.859 -0.059 RESID 67 (Y): CA 57.800 57.800 57.066 0.734 RESID 67 (Y): CB 38.500 38.500 38.361 0.139 RESID 68 (S): N 112.800 112.800 112.720 0.080 RESID 68 (S): HA 4.440 4.440 4.819 -0.379 RESID 68 (S): C 172.200 172.200 173.952 -1.752 RESID 68 (S): CA 57.000 57.000 57.912 -0.912 RESID 68 (S): CB 66.400 66.400 65.664 0.736 RESID 69 (S): N 117.800 117.800 120.702 -2.902 RESID 69 (S): HA 3.630 3.630 3.785 -0.155 RESID 69 (S): CA 61.900 61.900 60.944 0.956 RESID 69 (S): CB 60.900 60.900 60.958 -0.058 RESID 70 (P): HA 4.260 4.260 4.233 0.027 RESID 70 (P): C 179.000 179.000 178.883 0.117 RESID 70 (P): CA 65.700 65.700 65.187 0.513 RESID 70 (P): CB 31.000 31.000 30.995 0.005 RESID 71 (G): N 105.000 105.000 106.542 -1.542 RESID 71 (G): C 175.700 175.700 175.889 -0.189 RESID 71 (G): CA 46.700 46.700 46.359 0.341 RESID 72 (L): N 123.600 123.600 122.079 1.521 RESID 72 (L): HA 3.490 3.490 3.807 -0.317 RESID 72 (L): C 177.900 177.900 178.636 -0.736 RESID 72 (L): CA 57.800 57.800 57.271 0.529 RESID 72 (L): CB 40.300 40.300 41.675 -1.375 RESID 73 (T): N 117.100 117.100 115.268 1.832 RESID 73 (T): HA 3.710 3.710 3.859 -0.149 RESID 73 (T): C 176.100 176.100 176.403 -0.303 RESID 73 (T): CA 67.300 67.300 66.956 0.344 RESID 73 (T): CB 68.700 68.700 68.473 0.227 RESID 74 (R): N 120.200 120.200 118.283 1.917 RESID 74 (R): HA 3.980 3.980 3.901 0.079 RESID 74 (R): C 178.500 178.500 178.085 0.415 RESID 74 (R): CA 59.600 59.600 59.326 0.274 RESID 74 (R): CB 30.100 30.100 29.917 0.183 RESID 75 (H): N 118.700 118.700 120.201 -1.501 RESID 75 (H): HA 4.270 4.270 4.459 -0.189 RESID 75 (H): C 176.900 176.900 177.318 -0.418 RESID 75 (H): CA 59.600 59.600 59.876 -0.276 RESID 75 (H): CB 28.900 28.900 30.705 -1.805 RESID 76 (I): N 121.600 121.600 117.943 3.657 RESID 76 (I): HA 3.420 3.420 3.781 -0.361 RESID 76 (I): C 177.800 177.800 177.127 0.673 RESID 76 (I): CA 66.300 66.300 65.399 0.901 RESID 76 (I): CB 38.000 38.000 37.835 0.165 RESID 77 (N): N 115.900 115.900 115.255 0.645 RESID 77 (N): HA 4.270 4.270 4.214 0.056 RESID 77 (N): C 176.400 176.400 176.799 -0.399 RESID 77 (N): CA 55.800 55.800 55.771 0.029 RESID 77 (N): CB 38.400 38.400 38.996 -0.596 RESID 78 (K): N 116.200 116.200 119.723 -3.523 RESID 78 (K): HA 4.170 4.170 4.161 0.009 RESID 78 (K): C 178.400 178.400 176.952 1.448 RESID 78 (K): CA 58.100 58.100 59.308 -1.208 RESID 78 (K): CB 34.000 34.000 33.160 0.840 RESID 79 (C): N 113.900 113.900 116.046 -2.146 RESID 79 (C): HA 4.090 4.090 4.445 -0.355 RESID 79 (C): C 174.200 174.200 174.280 -0.080 RESID 79 (C): CA 60.700 60.700 58.000 2.700 RESID 79 (C): CB 28.000 28.000 26.942 1.058 RESID 80 (H): N 117.000 117.000 118.997 -1.997 RESID 80 (H): HA 5.280 5.280 4.835 0.445 RESID 80 (H): CA 51.700 51.700 53.224 -1.524 RESID 80 (H): CB 28.700 28.700 30.606 -1.906 RESID 81 (P): HA 4.320 4.320 4.278 0.042 RESID 81 (P): C 178.100 178.100 177.197 0.903 RESID 81 (P): CA 64.700 64.700 64.522 0.178 RESID 81 (P): CB 31.500 31.500 31.813 -0.313 RESID 82 (S): N 114.100 114.100 114.481 -0.381 RESID 82 (S): HA 4.340 4.340 4.714 -0.374 RESID 82 (S): C 174.900 174.900 174.231 0.669 RESID 82 (S): CA 59.000 59.000 58.041 0.959 RESID 82 (S): CB 63.300 63.300 63.391 -0.091 RESID 83 (E): N 120.600 120.600 125.307 -4.707 RESID 83 (E): HA 4.230 4.230 4.329 -0.099 RESID 83 (E): C 176.300 176.300 175.571 0.729 RESID 83 (E): CA 56.100 56.100 55.653 0.447 RESID 83 (E): CB 29.400 29.400 27.442 1.958 RESID 84 (N): N 119.100 119.100 122.890 -3.790 RESID 84 (N): HA 4.710 4.710 4.782 -0.072 RESID 84 (N): C 174.100 174.100 173.901 0.199 RESID 84 (N): CA 53.200 53.200 52.944 0.256 RESID 84 (N): CB 39.000 39.000 38.362 0.638 N HA C CA CB H RESID 12 (G): -3.751 ----- 1.734 0.292 ----- ----- RESID 13 (D): 0.466 0.106 1.508 1.212 -0.275 ----- RESID 14 (G): 1.270 ----- 0.540 0.090 ----- ----- RESID 15 (E): -1.416 -0.072 -0.464 0.387 0.245 ----- RESID 16 (G): 1.688 ----- 0.556 0.901 ----- ----- RESID 17 (A): -1.261 -0.330 1.366 1.150 -0.840 ----- RESID 18 (G): -1.492 ----- 0.877 -0.063 ----- ----- RESID 19 (V): 0.164 -0.354 1.873 1.372 -0.319 ----- RESID 20 (L): 7.685 -0.517 2.708 0.805 -1.069 ----- RESID 21 (G): 2.146 ----- 0.945 0.031 ----- ----- RESID 22 (L): -2.270 -0.226 -0.428 0.163 0.193 ----- RESID 23 (S): -4.528 0.419 0.085 -1.776 0.829 ----- RESID 24 (A): 2.710 0.366 0.781 0.057 1.442 ----- RESID 25 (S): 0.446 0.123 -0.845 -1.357 0.791 ----- RESID 26 (A): 2.868 -0.197 1.152 1.482 -1.962 ----- RESID 27 (E): -0.136 -0.018 -2.000 -0.545 0.004 ----- RESID 28 (C): 2.481 0.457 -1.268 -3.173 2.139 ----- RESID 29 (H): 8.079 -0.205 1.647 0.725 1.460 ----- RESID 30 (L): 0.674 -0.109 1.253 0.976 0.106 ----- RESID 31 (C): 2.012 0.126 -121.658 -0.215 3.025 ----- RESID 32 (P): ----- 0.306 -0.289 -1.129 0.609 ----- RESID 33 (V): 10.223 -0.244 1.475 2.274 0.552 ----- RESID 34 (C): 1.158 -0.124 1.730 2.378 3.666 ----- RESID 35 (G): 1.017 ----- 0.083 0.387 ----- ----- RESID 36 (E): -2.184 -0.334 -0.364 2.396 -1.466 ----- RESID 37 (S): -5.440 0.389 -0.156 -0.909 2.457 ----- RESID 38 (F): -5.117 0.041 ----- 0.287 3.211 ----- RESID 39 (A): ----- 0.523 -1.193 -0.734 0.327 ----- RESID 40 (S): -6.609 -0.109 -2.212 -0.898 2.617 ----- RESID 41 (K): -6.197 -0.564 0.777 0.298 -0.103 ----- RESID 42 (G): -1.031 ----- 1.177 -0.290 ----- ----- RESID 43 (A): -0.028 -0.027 0.539 0.630 0.727 ----- RESID 44 (Q): 2.677 -0.820 -0.665 0.948 -0.679 ----- RESID 45 (E): 1.903 -0.329 0.230 1.474 0.124 ----- RESID 46 (R): 0.727 -0.092 -0.794 0.524 0.449 ----- RESID 47 (H): -0.962 -0.186 -1.327 -0.166 -2.471 ----- RESID 48 (L): 2.143 -0.623 -1.098 1.542 1.044 ----- RESID 49 (R): -1.428 -0.334 0.401 0.836 -0.091 ----- RESID 50 (L): 0.688 -0.276 0.432 1.002 -0.172 ----- RESID 51 (L): 0.019 0.218 0.628 -1.057 -0.941 ----- RESID 52 (H): 0.350 0.670 0.398 -2.745 -1.675 ----- RESID 53 (A): -0.698 -0.599 0.013 1.078 -0.631 ----- RESID 54 (A): -1.217 0.281 -0.421 -1.144 0.827 ----- RESID 55 (Q): 3.409 -0.033 -1.747 0.566 0.657 ----- RESID 56 (V): 0.935 -0.046 0.279 0.562 0.146 ----- RESID 57 (F): 0.865 -0.198 ----- 0.061 -0.755 ----- RESID 58 (P): ----- -0.036 -0.530 -0.238 0.790 ----- RESID 59 (C): -1.043 -0.081 -0.116 1.875 2.129 ----- RESID 60 (K): -2.468 0.248 -0.169 -2.113 0.409 ----- RESID 61 (Y): 7.343 -0.004 -2.059 -0.342 -0.783 ----- RESID 62 (C): 5.393 0.115 ----- 2.809 0.148 ----- RESID 63 (P): ----- 0.250 0.758 0.501 1.957 ----- RESID 64 (A): -2.766 -0.241 1.095 1.932 -0.370 ----- RESID 65 (T): -5.633 0.129 -1.922 -0.331 2.278 ----- RESID 66 (F): -3.094 -0.266 ----- 0.627 0.613 ----- RESID 67 (Y): ----- 0.427 -0.059 0.734 0.139 ----- RESID 68 (S): 0.080 -0.379 -1.752 -0.912 0.736 ----- RESID 69 (S): -2.902 -0.155 ----- 0.956 -0.058 ----- RESID 70 (P): ----- 0.027 0.117 0.513 0.005 ----- RESID 71 (G): -1.542 ----- -0.189 0.341 ----- ----- RESID 72 (L): 1.521 -0.317 -0.736 0.529 -1.375 ----- RESID 73 (T): 1.832 -0.149 -0.303 0.344 0.227 ----- RESID 74 (R): 1.917 0.079 0.415 0.274 0.183 ----- RESID 75 (H): -1.501 -0.189 -0.418 -0.276 -1.805 ----- RESID 76 (I): 3.657 -0.361 0.673 0.901 0.165 ----- RESID 77 (N): 0.645 0.056 -0.399 0.029 -0.596 ----- RESID 78 (K): -3.523 0.009 1.448 -1.208 0.840 ----- RESID 79 (C): -2.146 -0.355 -0.080 2.700 1.058 ----- RESID 80 (H): -1.997 0.445 ----- -1.524 -1.906 ----- RESID 81 (P): ----- 0.042 0.903 0.178 -0.313 ----- RESID 82 (S): -0.381 -0.374 0.669 0.959 -0.091 ----- RESID 83 (E): -4.707 -0.099 0.729 0.447 1.958 ----- RESID 84 (N): -3.790 -0.072 0.199 0.256 0.638 ----- DATA CS_STAT_INFO N RMS: 3.312 ppm Count: 66 Average Difference: 0.031 +/- 3.337 ppm DATA CS_STAT_INFO HA RMS: 0.300 ppm Count: 74 Average Difference: 0.045 +/- 0.299 ppm DATA CS_STAT_INFO C RMS: 14.794 ppm Count: 68 Average Difference: 1.630 +/- 14.813 ppm DATA CS_STAT_INFO CA RMS: 1.176 ppm Count: 74 Average Difference: -0.278 +/- 1.151 ppm DATA CS_STAT_INFO CB RMS: 1.343 ppm Count: 66 Average Difference: -0.276 +/- 1.325 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 11 (M): HA 4.440 4.440 4.653 -0.213 RESID 11 (M): C 176.600 176.600 175.362 1.238 RESID 11 (M): CA 55.600 55.600 55.012 0.588 RESID 11 (M): CB 32.700 32.700 34.325 -1.625 RESID 12 (G): N 110.000 110.000 110.438 -0.438 RESID 12 (G): C 173.900 173.900 173.651 0.249 RESID 12 (G): CA 45.300 45.300 44.641 0.659 RESID 13 (D): N 120.500 120.500 121.209 -0.709 RESID 13 (D): HA 4.640 4.640 4.719 -0.079 RESID 13 (D): C 176.900 176.900 176.984 -0.084 RESID 13 (D): CA 54.500 54.500 54.905 -0.405 RESID 13 (D): CB 41.400 41.400 43.131 -1.731 RESID 14 (G): N 109.300 109.300 110.139 -0.839 RESID 14 (G): C 174.500 174.500 174.290 0.210 RESID 14 (G): CA 45.500 45.500 45.451 0.049 RESID 15 (E): N 120.600 120.600 119.555 1.045 RESID 15 (E): HA 4.280 4.280 4.380 -0.100 RESID 15 (E): C 177.200 177.200 175.099 2.101 RESID 15 (E): CA 56.800 56.800 56.136 0.664 RESID 15 (E): CB 30.100 30.100 31.241 -1.141 RESID 16 (G): N 109.900 109.900 111.465 -1.565 RESID 16 (G): C 174.100 174.100 173.694 0.406 RESID 16 (G): CA 45.500 45.500 45.509 -0.009 RESID 17 (A): N 123.500 123.500 125.105 -1.605 RESID 17 (A): HA 4.300 4.300 4.753 -0.453 RESID 17 (A): C 178.300 178.300 177.350 0.950 RESID 17 (A): CA 52.800 52.800 51.561 1.239 RESID 17 (A): CB 19.300 19.300 18.324 0.976 RESID 18 (G): N 108.000 108.000 110.777 -2.777 RESID 18 (G): C 174.400 174.400 173.145 1.255 RESID 18 (G): CA 45.400 45.400 45.425 -0.025 RESID 19 (V): N 119.100 119.100 119.334 -0.234 RESID 19 (V): HA 4.090 4.090 4.664 -0.574 RESID 19 (V): C 176.400 176.400 174.586 1.814 RESID 19 (V): CA 62.500 62.500 60.745 1.755 RESID 19 (V): CB 32.500 32.500 33.851 -1.351 RESID 20 (L): N 125.100 125.100 117.677 7.423 RESID 20 (L): HA 4.330 4.330 4.843 -0.513 RESID 20 (L): C 177.900 177.900 176.081 1.819 RESID 20 (L): CA 55.400 55.400 55.238 0.162 RESID 20 (L): CB 42.200 42.200 43.654 -1.454 RESID 21 (G): N 109.300 109.300 109.468 -0.168 RESID 21 (G): C 174.200 174.200 174.574 -0.374 RESID 21 (G): CA 45.400 45.400 45.556 -0.156 RESID 22 (L): N 121.600 121.600 120.638 0.962 RESID 22 (L): HA 4.370 4.370 4.398 -0.028 RESID 22 (L): C 177.600 177.600 177.181 0.419 RESID 22 (L): CA 55.200 55.200 54.797 0.403 RESID 22 (L): CB 42.500 42.500 42.179 0.321 RESID 23 (S): N 116.500 116.500 116.593 -0.093 RESID 23 (S): HA 4.440 4.440 4.354 0.086 RESID 23 (S): C 174.300 174.300 175.600 -1.300 RESID 23 (S): CA 58.300 58.300 58.180 0.120 RESID 23 (S): CB 63.800 63.800 63.402 0.398 RESID 24 (A): N 126.000 126.000 129.850 -3.850 RESID 24 (A): HA 4.350 4.350 4.123 0.227 RESID 24 (A): C 177.700 177.700 177.332 0.368 RESID 24 (A): CA 52.700 52.700 53.257 -0.557 RESID 24 (A): CB 19.400 19.400 19.062 0.338 RESID 25 (S): N 114.700 114.700 112.562 2.138 RESID 25 (S): HA 4.430 4.430 4.097 0.333 RESID 25 (S): C 174.200 174.200 173.673 0.527 RESID 25 (S): CA 58.200 58.200 58.104 0.096 RESID 25 (S): CB 63.900 63.900 62.117 1.783 RESID 26 (A): N 125.900 125.900 126.617 -0.717 RESID 26 (A): HA 4.340 4.340 4.312 0.028 RESID 26 (A): C 177.400 177.400 177.188 0.212 RESID 26 (A): CA 52.500 52.500 51.671 0.829 RESID 26 (A): CB 19.400 19.400 19.845 -0.445 RESID 27 (E): N 120.100 120.100 120.153 -0.053 RESID 27 (E): HA 4.240 4.240 4.138 0.102 RESID 27 (E): C 175.400 175.400 175.580 -0.180 RESID 27 (E): CA 56.200 56.200 56.711 -0.511 RESID 27 (E): CB 30.700 30.700 28.300 2.400 RESID 28 (C): N 119.400 119.400 122.557 -3.157 RESID 28 (C): HA 4.590 4.590 4.772 -0.182 RESID 28 (C): C 173.000 173.000 173.701 -0.701 RESID 28 (C): CA 57.900 57.900 56.714 1.186 RESID 28 (C): CB 28.700 28.700 31.331 -2.631 RESID 29 (H): N 124.500 124.500 120.193 4.307 RESID 29 (H): HA 4.640 4.640 4.506 0.134 RESID 29 (H): C 174.700 174.700 174.338 0.362 RESID 29 (H): CA 55.300 55.300 56.878 -1.578 RESID 29 (H): CB 32.400 32.400 29.317 3.083 RESID 30 (L): N 123.900 123.900 125.067 -1.167 RESID 30 (L): HA 5.070 5.070 4.888 0.182 RESID 30 (L): C 178.500 178.500 176.961 1.539 RESID 30 (L): CA 53.800 53.800 53.048 0.751 RESID 30 (L): CB 43.700 43.700 43.297 0.403 RESID 31 (C): N 126.700 126.700 127.170 -0.470 RESID 31 (C): HA 4.810 4.810 4.692 0.118 RESID 31 (C): C 53.800 53.800 175.389 -121.589 RESID 31 (C): CA 57.100 57.100 56.880 0.220 RESID 31 (C): CB 30.300 30.300 26.957 3.343 RESID 32 (P): HA 4.460 4.460 4.205 0.255 RESID 32 (P): C 176.000 176.000 176.332 -0.332 RESID 32 (P): CA 64.000 64.000 65.148 -1.148 RESID 32 (P): CB 32.200 32.200 31.656 0.544 RESID 33 (V): N 122.000 122.000 112.677 9.323 RESID 33 (V): HA 3.810 3.810 4.112 -0.302 RESID 33 (V): C 176.700 176.700 175.278 1.422 RESID 33 (V): CA 64.800 64.800 62.393 2.407 RESID 33 (V): CB 32.700 32.700 32.328 0.372 RESID 34 (C): N 117.100 117.100 116.895 0.205 RESID 34 (C): HA 5.170 5.170 4.663 0.507 RESID 34 (C): C 176.800 176.800 174.468 2.332 RESID 34 (C): CA 58.500 58.500 57.074 1.426 RESID 34 (C): CB 32.700 32.700 30.177 2.523 RESID 35 (G): N 112.500 112.500 112.405 0.095 RESID 35 (G): C 173.200 173.200 173.493 -0.293 RESID 35 (G): CA 46.400 46.400 45.911 0.489 RESID 36 (E): N 122.500 122.500 123.849 -1.349 RESID 36 (E): HA 3.990 3.990 4.369 -0.379 RESID 36 (E): C 173.800 173.800 173.979 -0.179 RESID 36 (E): CA 57.900 57.900 55.201 2.699 RESID 36 (E): CB 30.500 30.500 32.587 -2.087 RESID 37 (S): N 116.300 116.300 120.112 -3.812 RESID 37 (S): HA 4.820 4.820 4.521 0.299 RESID 37 (S): C 173.300 173.300 173.519 -0.219 RESID 37 (S): CA 57.200 57.200 57.521 -0.321 RESID 37 (S): CB 65.300 65.300 63.301 1.999 RESID 38 (F): N 120.000 120.000 123.062 -3.062 RESID 38 (F): HA 4.650 4.650 4.771 -0.121 RESID 38 (F): CA 57.400 57.400 57.616 -0.216 RESID 38 (F): CB 44.000 44.000 42.342 1.658 RESID 39 (A): HA 4.590 4.590 4.546 0.044 RESID 39 (A): C 176.700 176.700 177.746 -1.046 RESID 39 (A): CA 52.700 52.700 52.912 -0.212 RESID 39 (A): CB 19.400 19.400 19.341 0.059 RESID 40 (S): N 107.500 107.500 115.796 -8.296 RESID 40 (S): HA 4.560 4.560 4.600 -0.040 RESID 40 (S): C 173.400 173.400 174.844 -1.444 RESID 40 (S): CA 56.100 56.100 57.618 -1.518 RESID 40 (S): CB 66.400 66.400 63.597 2.803 RESID 41 (K): N 124.400 124.400 128.431 -4.031 RESID 41 (K): HA 3.440 3.440 3.763 -0.323 RESID 41 (K): C 178.600 178.600 178.384 0.216 RESID 41 (K): CA 58.200 58.200 59.394 -1.194 RESID 41 (K): CB 32.100 32.100 32.313 -0.213 RESID 42 (G): N 105.900 105.900 105.817 0.083 RESID 42 (G): C 176.700 176.700 175.921 0.779 RESID 42 (G): CA 46.900 46.900 46.842 0.058 RESID 43 (A): N 123.500 123.500 123.127 0.373 RESID 43 (A): HA 4.050 4.050 3.992 0.058 RESID 43 (A): C 179.700 179.700 179.264 0.436 RESID 43 (A): CA 54.700 54.700 54.625 0.075 RESID 43 (A): CB 18.800 18.800 18.232 0.568 RESID 44 (Q): N 121.800 121.800 118.026 3.774 RESID 44 (Q): HA 2.600 2.600 3.439 -0.839 RESID 44 (Q): C 177.500 177.500 178.107 -0.607 RESID 44 (Q): CA 59.400 59.400 58.210 1.190 RESID 44 (Q): CB 27.600 27.600 27.882 -0.282 RESID 45 (E): N 120.200 120.200 119.368 0.832 RESID 45 (E): HA 3.770 3.770 3.953 -0.183 RESID 45 (E): C 179.000 179.000 178.901 0.099 RESID 45 (E): CA 59.900 59.900 59.194 0.706 RESID 45 (E): CB 29.400 29.400 29.186 0.214 RESID 46 (R): N 119.900 119.900 117.490 2.410 RESID 46 (R): HA 3.900 3.900 3.942 -0.042 RESID 46 (R): C 177.800 177.800 178.242 -0.442 RESID 46 (R): CA 59.600 59.600 59.274 0.326 RESID 46 (R): CB 30.100 30.100 29.623 0.477 RESID 47 (H): N 118.200 118.200 119.013 -0.813 RESID 47 (H): HA 4.140 4.140 4.362 -0.222 RESID 47 (H): C 176.300 176.300 177.333 -1.033 RESID 47 (H): CA 59.600 59.600 60.247 -0.647 RESID 47 (H): CB 27.900 27.900 30.430 -2.530 RESID 48 (L): N 120.000 120.000 118.679 1.321 RESID 48 (L): HA 3.810 3.810 4.219 -0.409 RESID 48 (L): C 178.500 178.500 179.016 -0.516 RESID 48 (L): CA 59.200 59.200 57.542 1.658 RESID 48 (L): CB 42.700 42.700 42.201 0.499 RESID 49 (R): N 115.400 115.400 116.606 -1.206 RESID 49 (R): HA 3.900 3.900 4.020 -0.120 RESID 49 (R): C 177.600 177.600 177.168 0.432 RESID 49 (R): CA 58.700 58.700 58.667 0.033 RESID 49 (R): CB 30.500 30.500 30.194 0.306 RESID 50 (L): N 117.200 117.200 117.465 -0.265 RESID 50 (L): HA 4.200 4.200 4.440 -0.240 RESID 50 (L): C 179.000 179.000 178.646 0.354 RESID 50 (L): CA 56.800 56.800 55.420 1.380 RESID 50 (L): CB 42.700 42.700 43.463 -0.763 RESID 51 (L): N 117.800 117.800 118.135 -0.335 RESID 51 (L): HA 4.270 4.270 3.896 0.374 RESID 51 (L): C 178.100 178.100 177.597 0.503 RESID 51 (L): CA 55.000 55.000 57.019 -2.019 RESID 51 (L): CB 41.200 41.200 42.167 -0.967 RESID 52 (H): N 115.300 115.300 114.304 0.996 RESID 52 (H): HA 5.360 5.360 4.765 0.595 RESID 52 (H): C 175.000 175.000 174.090 0.910 RESID 52 (H): CA 52.800 52.800 54.994 -2.194 RESID 52 (H): CB 28.900 28.900 29.685 -0.785 RESID 53 (A): N 122.100 122.100 122.133 -0.033 RESID 53 (A): HA 4.070 4.070 4.419 -0.349 RESID 53 (A): C 178.300 178.300 177.108 1.192 RESID 53 (A): CA 54.600 54.600 52.627 1.973 RESID 53 (A): CB 18.600 18.600 19.019 -0.419 RESID 54 (A): N 118.200 118.200 119.699 -1.499 RESID 54 (A): HA 4.290 4.290 4.037 0.253 RESID 54 (A): C 177.700 177.700 179.229 -1.529 RESID 54 (A): CA 52.800 52.800 54.497 -1.697 RESID 54 (A): CB 19.000 19.000 18.422 0.578 RESID 55 (Q): N 118.200 118.200 115.291 2.909 RESID 55 (Q): HA 4.380 4.380 4.184 0.196 RESID 55 (Q): C 173.700 173.700 176.725 -3.025 RESID 55 (Q): CA 55.500 55.500 55.871 -0.371 RESID 55 (Q): CB 30.300 30.300 29.736 0.564 RESID 56 (V): N 115.300 115.300 113.714 1.586 RESID 56 (V): HA 4.410 4.410 3.913 0.497 RESID 56 (V): C 174.500 174.500 175.037 -0.537 RESID 56 (V): CA 60.900 60.900 60.795 0.105 RESID 56 (V): CB 33.900 33.900 32.797 1.103 RESID 57 (F): N 122.700 122.700 119.215 3.485 RESID 57 (F): HA 4.830 4.830 5.109 -0.279 RESID 57 (F): CA 55.200 55.200 55.191 0.009 RESID 57 (F): CB 40.000 40.000 40.161 -0.161 RESID 58 (P): HA 4.720 4.720 4.528 0.192 RESID 58 (P): C 175.700 175.700 176.282 -0.582 RESID 58 (P): CA 62.100 62.100 62.330 -0.230 RESID 58 (P): CB 32.300 32.300 31.155 1.145 RESID 59 (C): N 125.200 125.200 126.879 -1.679 RESID 59 (C): HA 4.420 4.420 4.492 -0.072 RESID 59 (C): C 176.300 176.300 176.535 -0.235 RESID 59 (C): CA 60.800 60.800 58.819 1.981 RESID 59 (C): CB 29.500 29.500 27.706 1.794 RESID 60 (K): N 126.400 126.400 128.682 -2.282 RESID 60 (K): HA 4.160 4.160 3.916 0.244 RESID 60 (K): C 176.800 176.800 176.337 0.463 RESID 60 (K): CA 57.100 57.100 58.900 -1.800 RESID 60 (K): CB 32.400 32.400 31.697 0.703 RESID 61 (Y): N 121.900 121.900 116.009 5.891 RESID 61 (Y): HA 4.510 4.510 4.574 -0.064 RESID 61 (Y): C 174.300 174.300 176.329 -2.029 RESID 61 (Y): CA 57.700 57.700 57.814 -0.114 RESID 61 (Y): CB 38.000 38.000 38.574 -0.574 RESID 62 (C): N 122.800 122.800 117.149 5.651 RESID 62 (C): HA 5.070 5.070 4.937 0.133 RESID 62 (C): CA 58.200 58.200 55.646 2.554 RESID 62 (C): CB 29.600 29.600 28.945 0.655 RESID 63 (P): HA 4.570 4.570 4.250 0.320 RESID 63 (P): C 176.500 176.500 176.640 -0.140 RESID 63 (P): CA 64.100 64.100 63.671 0.429 RESID 63 (P): CB 31.900 31.900 31.773 0.127 RESID 64 (A): N 125.400 125.400 123.755 1.645 RESID 64 (A): HA 4.030 4.030 4.090 -0.060 RESID 64 (A): C 176.100 176.100 176.063 0.037 RESID 64 (A): CA 53.900 53.900 51.910 1.990 RESID 64 (A): CB 20.200 20.200 18.304 1.896 RESID 65 (T): N 113.200 113.200 119.581 -6.381 RESID 65 (T): HA 4.440 4.440 4.427 0.013 RESID 65 (T): C 171.400 171.400 173.500 -2.100 RESID 65 (T): CA 61.400 61.400 61.399 0.001 RESID 65 (T): CB 71.600 71.600 70.398 1.202 RESID 66 (F): N 120.900 120.900 123.955 -3.055 RESID 66 (F): HA 4.420 4.420 4.914 -0.494 RESID 66 (F): CA 57.200 57.200 56.239 0.961 RESID 66 (F): CB 42.700 42.700 41.735 0.965 RESID 67 (Y): HA 5.280 5.280 4.859 0.421 RESID 67 (Y): C 174.800 174.800 174.658 0.142 RESID 67 (Y): CA 57.800 57.800 57.480 0.320 RESID 67 (Y): CB 38.500 38.500 39.727 -1.227 RESID 68 (S): N 112.800 112.800 114.542 -1.742 RESID 68 (S): HA 4.440 4.440 4.592 -0.152 RESID 68 (S): C 172.200 172.200 174.317 -2.117 RESID 68 (S): CA 57.000 57.000 56.313 0.687 RESID 68 (S): CB 66.400 66.400 64.910 1.490 RESID 69 (S): N 117.800 117.800 122.773 -4.973 RESID 69 (S): HA 3.630 3.630 3.678 -0.048 RESID 69 (S): CA 61.900 61.900 62.335 -0.435 RESID 69 (S): CB 60.900 60.900 61.092 -0.192 RESID 70 (P): HA 4.260 4.260 4.248 0.012 RESID 70 (P): C 179.000 179.000 178.737 0.263 RESID 70 (P): CA 65.700 65.700 65.639 0.061 RESID 70 (P): CB 31.000 31.000 31.245 -0.245 RESID 71 (G): N 105.000 105.000 105.866 -0.866 RESID 71 (G): C 175.700 175.700 175.670 0.030 RESID 71 (G): CA 46.700 46.700 46.336 0.364 RESID 72 (L): N 123.600 123.600 121.792 1.808 RESID 72 (L): HA 3.490 3.490 3.887 -0.397 RESID 72 (L): C 177.900 177.900 178.891 -0.991 RESID 72 (L): CA 57.800 57.800 57.341 0.459 RESID 72 (L): CB 40.300 40.300 41.774 -1.474 RESID 73 (T): N 117.100 117.100 113.981 3.119 RESID 73 (T): HA 3.710 3.710 4.021 -0.311 RESID 73 (T): C 176.100 176.100 176.520 -0.420 RESID 73 (T): CA 67.300 67.300 66.049 1.251 RESID 73 (T): CB 68.700 68.700 68.319 0.381 RESID 74 (R): N 120.200 120.200 121.196 -0.996 RESID 74 (R): HA 3.980 3.980 3.976 0.004 RESID 74 (R): C 178.500 178.500 178.391 0.109 RESID 74 (R): CA 59.600 59.600 59.438 0.161 RESID 74 (R): CB 30.100 30.100 29.855 0.245 RESID 75 (H): N 118.700 118.700 119.156 -0.456 RESID 75 (H): HA 4.270 4.270 4.494 -0.224 RESID 75 (H): C 176.900 176.900 177.528 -0.628 RESID 75 (H): CA 59.600 59.600 59.970 -0.370 RESID 75 (H): CB 28.900 28.900 30.452 -1.552 RESID 76 (I): N 121.600 121.600 119.906 1.694 RESID 76 (I): HA 3.420 3.420 3.923 -0.503 RESID 76 (I): C 177.800 177.800 178.414 -0.614 RESID 76 (I): CA 66.300 66.300 65.203 1.097 RESID 76 (I): CB 38.000 38.000 37.994 0.006 RESID 77 (N): N 115.900 115.900 116.632 -0.732 RESID 77 (N): HA 4.270 4.270 4.510 -0.240 RESID 77 (N): C 176.400 176.400 176.459 -0.059 RESID 77 (N): CA 55.800 55.800 56.016 -0.216 RESID 77 (N): CB 38.400 38.400 38.397 0.004 RESID 78 (K): N 116.200 116.200 118.966 -2.766 RESID 78 (K): HA 4.170 4.170 4.227 -0.057 RESID 78 (K): C 178.400 178.400 176.821 1.579 RESID 78 (K): CA 58.100 58.100 58.425 -0.325 RESID 78 (K): CB 34.000 34.000 33.727 0.273 RESID 79 (C): N 113.900 113.900 117.952 -4.052 RESID 79 (C): HA 4.090 4.090 4.547 -0.457 RESID 79 (C): C 174.200 174.200 173.463 0.737 RESID 79 (C): CA 60.700 60.700 59.117 1.583 RESID 79 (C): CB 28.000 28.000 27.906 0.094 RESID 80 (H): N 117.000 117.000 120.474 -3.474 RESID 80 (H): HA 5.280 5.280 4.963 0.317 RESID 80 (H): CA 51.700 51.700 53.712 -2.012 RESID 80 (H): CB 28.700 28.700 31.799 -3.099 RESID 81 (P): HA 4.320 4.320 4.726 -0.406 RESID 81 (P): C 178.100 178.100 176.782 1.318 RESID 81 (P): CA 64.700 64.700 63.212 1.488 RESID 81 (P): CB 31.500 31.500 32.161 -0.661 RESID 82 (S): N 114.100 114.100 116.281 -2.181 RESID 82 (S): HA 4.340 4.340 4.380 -0.040 RESID 82 (S): C 174.900 174.900 173.686 1.214 RESID 82 (S): CA 59.000 59.000 59.847 -0.847 RESID 82 (S): CB 63.300 63.300 61.972 1.328 RESID 83 (E): N 120.600 120.600 123.171 -2.571 RESID 83 (E): HA 4.230 4.230 3.936 0.294 RESID 83 (E): C 176.300 176.300 177.132 -0.832 RESID 83 (E): CA 56.100 56.100 56.815 -0.715 RESID 83 (E): CB 29.400 29.400 31.255 -1.855 RESID 84 (N): N 119.100 119.100 116.634 2.466 RESID 84 (N): HA 4.710 4.710 4.327 0.383 RESID 84 (N): C 174.100 174.100 175.370 -1.270 RESID 84 (N): CA 53.200 53.200 55.272 -2.072 RESID 84 (N): CB 39.000 39.000 37.842 1.159 N HA C CA CB H RESID 12 (G): -0.438 ----- 0.249 0.659 ----- ----- RESID 13 (D): -0.709 -0.079 -0.084 -0.405 -1.731 ----- RESID 14 (G): -0.839 ----- 0.210 0.049 ----- ----- RESID 15 (E): 1.045 -0.100 2.101 0.664 -1.141 ----- RESID 16 (G): -1.565 ----- 0.406 -0.009 ----- ----- RESID 17 (A): -1.605 -0.453 0.950 1.239 0.976 ----- RESID 18 (G): -2.777 ----- 1.255 -0.025 ----- ----- RESID 19 (V): -0.234 -0.574 1.814 1.755 -1.351 ----- RESID 20 (L): 7.423 -0.513 1.819 0.162 -1.454 ----- RESID 21 (G): -0.168 ----- -0.374 -0.156 ----- ----- RESID 22 (L): 0.962 -0.028 0.419 0.403 0.321 ----- RESID 23 (S): -0.093 0.086 -1.300 0.120 0.398 ----- RESID 24 (A): -3.850 0.227 0.368 -0.557 0.338 ----- RESID 25 (S): 2.138 0.333 0.527 0.096 1.783 ----- RESID 26 (A): -0.717 0.028 0.212 0.829 -0.445 ----- RESID 27 (E): -0.053 0.102 -0.180 -0.511 2.400 ----- RESID 28 (C): -3.157 -0.182 -0.701 1.186 -2.631 ----- RESID 29 (H): 4.307 0.134 0.362 -1.578 3.083 ----- RESID 30 (L): -1.167 0.182 1.539 0.751 0.403 ----- RESID 31 (C): -0.470 0.118 -121.589 0.220 3.343 ----- RESID 32 (P): ----- 0.255 -0.332 -1.148 0.544 ----- RESID 33 (V): 9.323 -0.302 1.422 2.407 0.372 ----- RESID 34 (C): 0.205 0.507 2.332 1.426 2.523 ----- RESID 35 (G): 0.095 ----- -0.293 0.489 ----- ----- RESID 36 (E): -1.349 -0.379 -0.179 2.699 -2.087 ----- RESID 37 (S): -3.812 0.299 -0.219 -0.321 1.999 ----- RESID 38 (F): -3.062 -0.121 ----- -0.216 1.658 ----- RESID 39 (A): ----- 0.044 -1.046 -0.212 0.059 ----- RESID 40 (S): -8.296 -0.040 -1.444 -1.518 2.803 ----- RESID 41 (K): -4.031 -0.323 0.216 -1.194 -0.213 ----- RESID 42 (G): 0.083 ----- 0.779 0.058 ----- ----- RESID 43 (A): 0.373 0.058 0.436 0.075 0.568 ----- RESID 44 (Q): 3.774 -0.839 -0.607 1.190 -0.282 ----- RESID 45 (E): 0.832 -0.183 0.099 0.706 0.214 ----- RESID 46 (R): 2.410 -0.042 -0.442 0.326 0.477 ----- RESID 47 (H): -0.813 -0.222 -1.033 -0.647 -2.530 ----- RESID 48 (L): 1.321 -0.409 -0.516 1.658 0.499 ----- RESID 49 (R): -1.206 -0.120 0.432 0.033 0.306 ----- RESID 50 (L): -0.265 -0.240 0.354 1.380 -0.763 ----- RESID 51 (L): -0.335 0.374 0.503 -2.019 -0.967 ----- RESID 52 (H): 0.996 0.595 0.910 -2.194 -0.785 ----- RESID 53 (A): -0.033 -0.349 1.192 1.973 -0.419 ----- RESID 54 (A): -1.499 0.253 -1.529 -1.697 0.578 ----- RESID 55 (Q): 2.909 0.196 -3.025 -0.371 0.564 ----- RESID 56 (V): 1.586 0.497 -0.537 0.105 1.103 ----- RESID 57 (F): 3.485 -0.279 ----- 0.009 -0.161 ----- RESID 58 (P): ----- 0.192 -0.582 -0.230 1.145 ----- RESID 59 (C): -1.679 -0.072 -0.235 1.981 1.794 ----- RESID 60 (K): -2.282 0.244 0.463 -1.800 0.703 ----- RESID 61 (Y): 5.891 -0.064 -2.029 -0.114 -0.574 ----- RESID 62 (C): 5.651 0.133 ----- 2.554 0.655 ----- RESID 63 (P): ----- 0.320 -0.140 0.429 0.127 ----- RESID 64 (A): 1.645 -0.060 0.037 1.990 1.896 ----- RESID 65 (T): -6.381 0.013 -2.100 0.001 1.202 ----- RESID 66 (F): -3.055 -0.494 ----- 0.961 0.965 ----- RESID 67 (Y): ----- 0.421 0.142 0.320 -1.227 ----- RESID 68 (S): -1.742 -0.152 -2.117 0.687 1.490 ----- RESID 69 (S): -4.973 -0.048 ----- -0.435 -0.192 ----- RESID 70 (P): ----- 0.012 0.263 0.061 -0.245 ----- RESID 71 (G): -0.866 ----- 0.030 0.364 ----- ----- RESID 72 (L): 1.808 -0.397 -0.991 0.459 -1.474 ----- RESID 73 (T): 3.119 -0.311 -0.420 1.251 0.381 ----- RESID 74 (R): -0.996 0.004 0.109 0.161 0.245 ----- RESID 75 (H): -0.456 -0.224 -0.628 -0.370 -1.552 ----- RESID 76 (I): 1.694 -0.503 -0.614 1.097 0.006 ----- RESID 77 (N): -0.732 -0.240 -0.059 -0.216 0.004 ----- RESID 78 (K): -2.766 -0.057 1.579 -0.325 0.273 ----- RESID 79 (C): -4.052 -0.457 0.737 1.583 0.094 ----- RESID 80 (H): -3.474 0.317 ----- -2.012 -3.099 ----- RESID 81 (P): ----- -0.406 1.318 1.488 -0.661 ----- RESID 82 (S): -2.181 -0.040 1.214 -0.847 1.328 ----- RESID 83 (E): -2.571 0.294 -0.832 -0.715 -1.855 ----- RESID 84 (N): 2.466 0.383 -1.270 -2.072 1.159 ----- DATA CS_STAT_INFO N RMS: 3.009 ppm Count: 66 Average Difference: 0.230 +/- 3.023 ppm DATA CS_STAT_INFO HA RMS: 0.294 ppm Count: 74 Average Difference: 0.038 +/- 0.293 ppm DATA CS_STAT_INFO C RMS: 14.781 ppm Count: 68 Average Difference: 1.756 +/- 14.786 ppm DATA CS_STAT_INFO CA RMS: 1.120 ppm Count: 74 Average Difference: -0.199 +/- 1.110 ppm DATA CS_STAT_INFO CB RMS: 1.368 ppm Count: 66 Average Difference: -0.171 +/- 1.368 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 11 (M): HA 4.440 4.440 4.802 -0.362 RESID 11 (M): C 176.600 176.600 174.606 1.994 RESID 11 (M): CA 55.600 55.600 55.273 0.327 RESID 11 (M): CB 32.700 32.700 34.830 -2.130 RESID 12 (G): N 110.000 110.000 113.693 -3.693 RESID 12 (G): C 173.900 173.900 173.307 0.593 RESID 12 (G): CA 45.300 45.300 45.380 -0.080 RESID 13 (D): N 120.500 120.500 121.866 -1.366 RESID 13 (D): HA 4.640 4.640 4.597 0.043 RESID 13 (D): C 176.900 176.900 177.470 -0.570 RESID 13 (D): CA 54.500 54.500 53.948 0.552 RESID 13 (D): CB 41.400 41.400 41.028 0.372 RESID 14 (G): N 109.300 109.300 109.687 -0.387 RESID 14 (G): C 174.500 174.500 175.335 -0.835 RESID 14 (G): CA 45.500 45.500 44.863 0.637 RESID 15 (E): N 120.600 120.600 121.015 -0.415 RESID 15 (E): HA 4.280 4.280 3.927 0.353 RESID 15 (E): C 177.200 177.200 178.536 -1.336 RESID 15 (E): CA 56.800 56.800 57.465 -0.665 RESID 15 (E): CB 30.100 30.100 29.927 0.173 RESID 16 (G): N 109.900 109.900 109.368 0.532 RESID 16 (G): C 174.100 174.100 173.652 0.448 RESID 16 (G): CA 45.500 45.500 45.553 -0.053 RESID 17 (A): N 123.500 123.500 123.810 -0.310 RESID 17 (A): HA 4.300 4.300 4.684 -0.384 RESID 17 (A): C 178.300 178.300 176.342 1.958 RESID 17 (A): CA 52.800 52.800 51.958 0.842 RESID 17 (A): CB 19.300 19.300 20.140 -0.840 RESID 18 (G): N 108.000 108.000 107.110 0.890 RESID 18 (G): C 174.400 174.400 173.807 0.593 RESID 18 (G): CA 45.400 45.400 44.396 1.004 RESID 19 (V): N 119.100 119.100 118.373 0.727 RESID 19 (V): HA 4.090 4.090 4.464 -0.374 RESID 19 (V): C 176.400 176.400 175.499 0.901 RESID 19 (V): CA 62.500 62.500 62.312 0.188 RESID 19 (V): CB 32.500 32.500 32.214 0.286 RESID 20 (L): N 125.100 125.100 125.057 0.043 RESID 20 (L): HA 4.330 4.330 4.585 -0.255 RESID 20 (L): C 177.900 177.900 176.734 1.166 RESID 20 (L): CA 55.400 55.400 55.069 0.332 RESID 20 (L): CB 42.200 42.200 42.593 -0.392 RESID 21 (G): N 109.300 109.300 107.961 1.339 RESID 21 (G): C 174.200 174.200 172.935 1.265 RESID 21 (G): CA 45.400 45.400 44.800 0.600 RESID 22 (L): N 121.600 121.600 123.174 -1.574 RESID 22 (L): HA 4.370 4.370 4.602 -0.232 RESID 22 (L): C 177.600 177.600 176.762 0.838 RESID 22 (L): CA 55.200 55.200 54.224 0.976 RESID 22 (L): CB 42.500 42.500 43.195 -0.695 RESID 23 (S): N 116.500 116.500 122.536 -6.036 RESID 23 (S): HA 4.440 4.440 4.453 -0.013 RESID 23 (S): C 174.300 174.300 174.552 -0.252 RESID 23 (S): CA 58.300 58.300 58.513 -0.213 RESID 23 (S): CB 63.800 63.800 62.032 1.768 RESID 24 (A): N 126.000 126.000 127.795 -1.795 RESID 24 (A): HA 4.350 4.350 4.055 0.295 RESID 24 (A): C 177.700 177.700 175.607 2.093 RESID 24 (A): CA 52.700 52.700 52.748 -0.048 RESID 24 (A): CB 19.400 19.400 18.654 0.746 RESID 25 (S): N 114.700 114.700 114.219 0.481 RESID 25 (S): HA 4.430 4.430 4.603 -0.173 RESID 25 (S): C 174.200 174.200 173.816 0.384 RESID 25 (S): CA 58.200 58.200 57.459 0.741 RESID 25 (S): CB 63.900 63.900 65.373 -1.473 RESID 26 (A): N 125.900 125.900 127.666 -1.766 RESID 26 (A): HA 4.340 4.340 4.215 0.125 RESID 26 (A): C 177.400 177.400 177.303 0.097 RESID 26 (A): CA 52.500 52.500 52.281 0.220 RESID 26 (A): CB 19.400 19.400 18.874 0.526 RESID 27 (E): N 120.100 120.100 124.194 -4.094 RESID 27 (E): HA 4.240 4.240 4.180 0.060 RESID 27 (E): C 175.400 175.400 175.715 -0.315 RESID 27 (E): CA 56.200 56.200 56.769 -0.569 RESID 27 (E): CB 30.700 30.700 29.004 1.696 RESID 28 (C): N 119.400 119.400 122.593 -3.193 RESID 28 (C): HA 4.590 4.590 4.641 -0.051 RESID 28 (C): C 173.000 173.000 174.094 -1.094 RESID 28 (C): CA 57.900 57.900 58.678 -0.778 RESID 28 (C): CB 28.700 28.700 30.748 -2.048 RESID 29 (H): N 124.500 124.500 118.845 5.655 RESID 29 (H): HA 4.640 4.640 4.841 -0.201 RESID 29 (H): C 174.700 174.700 173.201 1.499 RESID 29 (H): CA 55.300 55.300 56.236 -0.936 RESID 29 (H): CB 32.400 32.400 33.168 -0.768 RESID 30 (L): N 123.900 123.900 121.858 2.042 RESID 30 (L): HA 5.070 5.070 5.365 -0.295 RESID 30 (L): C 178.500 178.500 176.023 2.477 RESID 30 (L): CA 53.800 53.800 52.804 0.996 RESID 30 (L): CB 43.700 43.700 45.454 -1.754 RESID 31 (C): N 126.700 126.700 124.990 1.710 RESID 31 (C): HA 4.810 4.810 4.582 0.228 RESID 31 (C): C 53.800 53.800 175.216 -121.416 RESID 31 (C): CA 57.100 57.100 57.592 -0.492 RESID 31 (C): CB 30.300 30.300 26.910 3.390 RESID 32 (P): HA 4.460 4.460 4.147 0.313 RESID 32 (P): C 176.000 176.000 176.727 -0.727 RESID 32 (P): CA 64.000 64.000 65.524 -1.524 RESID 32 (P): CB 32.200 32.200 31.713 0.487 RESID 33 (V): N 122.000 122.000 112.808 9.192 RESID 33 (V): HA 3.810 3.810 4.009 -0.199 RESID 33 (V): C 176.700 176.700 175.782 0.918 RESID 33 (V): CA 64.800 64.800 62.587 2.213 RESID 33 (V): CB 32.700 32.700 32.415 0.285 RESID 34 (C): N 117.100 117.100 118.187 -1.087 RESID 34 (C): HA 5.170 5.170 4.852 0.318 RESID 34 (C): C 176.800 176.800 175.144 1.656 RESID 34 (C): CA 58.500 58.500 56.816 1.684 RESID 34 (C): CB 32.700 32.700 29.478 3.222 RESID 35 (G): N 112.500 112.500 110.023 2.477 RESID 35 (G): C 173.200 173.200 173.671 -0.471 RESID 35 (G): CA 46.400 46.400 46.435 -0.035 RESID 36 (E): N 122.500 122.500 124.185 -1.685 RESID 36 (E): HA 3.990 3.990 4.276 -0.286 RESID 36 (E): C 173.800 173.800 174.674 -0.874 RESID 36 (E): CA 57.900 57.900 55.426 2.474 RESID 36 (E): CB 30.500 30.500 32.437 -1.937 RESID 37 (S): N 116.300 116.300 120.429 -4.129 RESID 37 (S): HA 4.820 4.820 4.279 0.540 RESID 37 (S): C 173.300 173.300 173.709 -0.409 RESID 37 (S): CA 57.200 57.200 59.186 -1.986 RESID 37 (S): CB 65.300 65.300 63.304 1.996 RESID 38 (F): N 120.000 120.000 125.047 -5.047 RESID 38 (F): HA 4.650 4.650 4.804 -0.154 RESID 38 (F): CA 57.400 57.400 56.725 0.675 RESID 38 (F): CB 44.000 44.000 41.664 2.336 RESID 39 (A): HA 4.590 4.590 4.578 0.012 RESID 39 (A): C 176.700 176.700 177.982 -1.282 RESID 39 (A): CA 52.700 52.700 53.556 -0.856 RESID 39 (A): CB 19.400 19.400 19.821 -0.421 RESID 40 (S): N 107.500 107.500 114.727 -7.227 RESID 40 (S): HA 4.560 4.560 4.544 0.016 RESID 40 (S): C 173.400 173.400 175.649 -2.249 RESID 40 (S): CA 56.100 56.100 57.379 -1.279 RESID 40 (S): CB 66.400 66.400 63.678 2.722 RESID 41 (K): N 124.400 124.400 128.611 -4.211 RESID 41 (K): HA 3.440 3.440 3.869 -0.429 RESID 41 (K): C 178.600 178.600 177.751 0.849 RESID 41 (K): CA 58.200 58.200 57.912 0.288 RESID 41 (K): CB 32.100 32.100 31.797 0.303 RESID 42 (G): N 105.900 105.900 106.830 -0.930 RESID 42 (G): C 176.700 176.700 175.384 1.316 RESID 42 (G): CA 46.900 46.900 47.046 -0.146 RESID 43 (A): N 123.500 123.500 122.684 0.816 RESID 43 (A): HA 4.050 4.050 4.000 0.050 RESID 43 (A): C 179.700 179.700 178.527 1.173 RESID 43 (A): CA 54.700 54.700 53.608 1.092 RESID 43 (A): CB 18.800 18.800 18.023 0.777 RESID 44 (Q): N 121.800 121.800 118.503 3.297 RESID 44 (Q): HA 2.600 2.600 3.666 -1.066 RESID 44 (Q): C 177.500 177.500 177.828 -0.328 RESID 44 (Q): CA 59.400 59.400 58.482 0.918 RESID 44 (Q): CB 27.600 27.600 28.780 -1.180 RESID 45 (E): N 120.200 120.200 118.345 1.855 RESID 45 (E): HA 3.770 3.770 4.140 -0.370 RESID 45 (E): C 179.000 179.000 178.610 0.390 RESID 45 (E): CA 59.900 59.900 57.944 1.956 RESID 45 (E): CB 29.400 29.400 29.137 0.263 RESID 46 (R): N 119.900 119.900 118.906 0.994 RESID 46 (R): HA 3.900 3.900 3.970 -0.070 RESID 46 (R): C 177.800 177.800 178.249 -0.449 RESID 46 (R): CA 59.600 59.600 59.356 0.244 RESID 46 (R): CB 30.100 30.100 29.347 0.753 RESID 47 (H): N 118.200 118.200 119.214 -1.014 RESID 47 (H): HA 4.140 4.140 4.415 -0.275 RESID 47 (H): C 176.300 176.300 177.435 -1.135 RESID 47 (H): CA 59.600 59.600 59.358 0.242 RESID 47 (H): CB 27.900 27.900 30.438 -2.538 RESID 48 (L): N 120.000 120.000 118.555 1.445 RESID 48 (L): HA 3.810 3.810 4.318 -0.508 RESID 48 (L): C 178.500 178.500 178.883 -0.383 RESID 48 (L): CA 59.200 59.200 58.038 1.162 RESID 48 (L): CB 42.700 42.700 41.974 0.727 RESID 49 (R): N 115.400 115.400 116.332 -0.932 RESID 49 (R): HA 3.900 3.900 4.248 -0.348 RESID 49 (R): C 177.600 177.600 177.572 0.028 RESID 49 (R): CA 58.700 58.700 57.863 0.837 RESID 49 (R): CB 30.500 30.500 29.728 0.772 RESID 50 (L): N 117.200 117.200 119.025 -1.825 RESID 50 (L): HA 4.200 4.200 4.243 -0.043 RESID 50 (L): C 179.000 179.000 178.413 0.587 RESID 50 (L): CA 56.800 56.800 56.595 0.205 RESID 50 (L): CB 42.700 42.700 42.352 0.347 RESID 51 (L): N 117.800 117.800 117.393 0.407 RESID 51 (L): HA 4.270 4.270 4.156 0.114 RESID 51 (L): C 178.100 178.100 179.160 -1.060 RESID 51 (L): CA 55.000 55.000 56.436 -1.436 RESID 51 (L): CB 41.200 41.200 42.113 -0.913 RESID 52 (H): N 115.300 115.300 118.215 -2.915 RESID 52 (H): HA 5.360 5.360 4.531 0.829 RESID 52 (H): C 175.000 175.000 175.128 -0.128 RESID 52 (H): CA 52.800 52.800 55.081 -2.281 RESID 52 (H): CB 28.900 28.900 28.457 0.443 RESID 53 (A): N 122.100 122.100 122.878 -0.778 RESID 53 (A): HA 4.070 4.070 4.482 -0.412 RESID 53 (A): C 178.300 178.300 178.549 -0.249 RESID 53 (A): CA 54.600 54.600 54.361 0.238 RESID 53 (A): CB 18.600 18.600 18.858 -0.258 RESID 54 (A): N 118.200 118.200 118.955 -0.755 RESID 54 (A): HA 4.290 4.290 3.976 0.314 RESID 54 (A): C 177.700 177.700 178.576 -0.876 RESID 54 (A): CA 52.800 52.800 53.954 -1.154 RESID 54 (A): CB 19.000 19.000 18.421 0.579 RESID 55 (Q): N 118.200 118.200 115.212 2.988 RESID 55 (Q): HA 4.380 4.380 4.284 0.096 RESID 55 (Q): C 173.700 173.700 175.606 -1.906 RESID 55 (Q): CA 55.500 55.500 55.647 -0.147 RESID 55 (Q): CB 30.300 30.300 29.239 1.061 RESID 56 (V): N 115.300 115.300 112.302 2.998 RESID 56 (V): HA 4.410 4.410 4.457 -0.047 RESID 56 (V): C 174.500 174.500 173.911 0.589 RESID 56 (V): CA 60.900 60.900 59.655 1.245 RESID 56 (V): CB 33.900 33.900 34.416 -0.515 RESID 57 (F): N 122.700 122.700 118.866 3.834 RESID 57 (F): HA 4.830 4.830 5.077 -0.247 RESID 57 (F): CA 55.200 55.200 55.210 -0.010 RESID 57 (F): CB 40.000 40.000 40.092 -0.092 RESID 58 (P): HA 4.720 4.720 5.005 -0.285 RESID 58 (P): C 175.700 175.700 176.351 -0.651 RESID 58 (P): CA 62.100 62.100 62.204 -0.104 RESID 58 (P): CB 32.300 32.300 31.590 0.710 RESID 59 (C): N 125.200 125.200 126.158 -0.958 RESID 59 (C): HA 4.420 4.420 4.452 -0.032 RESID 59 (C): C 176.300 176.300 176.443 -0.143 RESID 59 (C): CA 60.800 60.800 58.842 1.958 RESID 59 (C): CB 29.500 29.500 27.549 1.951 RESID 60 (K): N 126.400 126.400 128.671 -2.271 RESID 60 (K): HA 4.160 4.160 3.866 0.294 RESID 60 (K): C 176.800 176.800 176.795 0.005 RESID 60 (K): CA 57.100 57.100 59.097 -1.997 RESID 60 (K): CB 32.400 32.400 31.915 0.485 RESID 61 (Y): N 121.900 121.900 114.621 7.279 RESID 61 (Y): HA 4.510 4.510 4.308 0.202 RESID 61 (Y): C 174.300 174.300 175.713 -1.413 RESID 61 (Y): CA 57.700 57.700 57.905 -0.205 RESID 61 (Y): CB 38.000 38.000 38.097 -0.097 RESID 62 (C): N 122.800 122.800 115.892 6.908 RESID 62 (C): HA 5.070 5.070 4.894 0.176 RESID 62 (C): CA 58.200 58.200 55.174 3.026 RESID 62 (C): CB 29.600 29.600 29.480 0.120 RESID 63 (P): HA 4.570 4.570 4.299 0.271 RESID 63 (P): C 176.500 176.500 175.502 0.998 RESID 63 (P): CA 64.100 64.100 63.059 1.041 RESID 63 (P): CB 31.900 31.900 29.767 2.133 RESID 64 (A): N 125.400 125.400 128.706 -3.306 RESID 64 (A): HA 4.030 4.030 4.521 -0.491 RESID 64 (A): C 176.100 176.100 175.167 0.933 RESID 64 (A): CA 53.900 53.900 52.121 1.779 RESID 64 (A): CB 20.200 20.200 20.657 -0.457 RESID 65 (T): N 113.200 113.200 113.940 -0.740 RESID 65 (T): HA 4.440 4.440 4.314 0.126 RESID 65 (T): C 171.400 171.400 173.270 -1.870 RESID 65 (T): CA 61.400 61.400 61.225 0.175 RESID 65 (T): CB 71.600 71.600 69.203 2.397 RESID 66 (F): N 120.900 120.900 123.112 -2.212 RESID 66 (F): HA 4.420 4.420 4.654 -0.234 RESID 66 (F): CA 57.200 57.200 56.559 0.641 RESID 66 (F): CB 42.700 42.700 42.781 -0.080 RESID 67 (Y): HA 5.280 5.280 4.904 0.376 RESID 67 (Y): C 174.800 174.800 175.630 -0.830 RESID 67 (Y): CA 57.800 57.800 58.029 -0.229 RESID 67 (Y): CB 38.500 38.500 38.701 -0.201 RESID 68 (S): N 112.800 112.800 114.423 -1.623 RESID 68 (S): HA 4.440 4.440 4.697 -0.257 RESID 68 (S): C 172.200 172.200 174.525 -2.325 RESID 68 (S): CA 57.000 57.000 56.852 0.148 RESID 68 (S): CB 66.400 66.400 66.182 0.218 RESID 69 (S): N 117.800 117.800 120.364 -2.564 RESID 69 (S): HA 3.630 3.630 3.948 -0.318 RESID 69 (S): CA 61.900 61.900 61.472 0.428 RESID 69 (S): CB 60.900 60.900 60.756 0.144 RESID 70 (P): HA 4.260 4.260 4.280 -0.020 RESID 70 (P): C 179.000 179.000 179.032 -0.032 RESID 70 (P): CA 65.700 65.700 65.094 0.606 RESID 70 (P): CB 31.000 31.000 31.067 -0.067 RESID 71 (G): N 105.000 105.000 106.184 -1.184 RESID 71 (G): C 175.700 175.700 176.074 -0.374 RESID 71 (G): CA 46.700 46.700 46.393 0.307 RESID 72 (L): N 123.600 123.600 122.046 1.554 RESID 72 (L): HA 3.490 3.490 3.800 -0.310 RESID 72 (L): C 177.900 177.900 178.683 -0.783 RESID 72 (L): CA 57.800 57.800 57.152 0.648 RESID 72 (L): CB 40.300 40.300 41.733 -1.433 RESID 73 (T): N 117.100 117.100 114.468 2.632 RESID 73 (T): HA 3.710 3.710 3.991 -0.281 RESID 73 (T): C 176.100 176.100 176.476 -0.376 RESID 73 (T): CA 67.300 67.300 66.014 1.286 RESID 73 (T): CB 68.700 68.700 68.192 0.508 RESID 74 (R): N 120.200 120.200 121.677 -1.477 RESID 74 (R): HA 3.980 3.980 3.993 -0.013 RESID 74 (R): C 178.500 178.500 178.352 0.148 RESID 74 (R): CA 59.600 59.600 58.986 0.614 RESID 74 (R): CB 30.100 30.100 29.328 0.772 RESID 75 (H): N 118.700 118.700 118.052 0.648 RESID 75 (H): HA 4.270 4.270 4.454 -0.184 RESID 75 (H): C 176.900 176.900 178.003 -1.103 RESID 75 (H): CA 59.600 59.600 59.115 0.485 RESID 75 (H): CB 28.900 28.900 30.123 -1.224 RESID 76 (I): N 121.600 121.600 121.578 0.022 RESID 76 (I): HA 3.420 3.420 3.859 -0.439 RESID 76 (I): C 177.800 177.800 178.072 -0.272 RESID 76 (I): CA 66.300 66.300 65.382 0.918 RESID 76 (I): CB 38.000 38.000 38.069 -0.069 RESID 77 (N): N 115.900 115.900 116.627 -0.727 RESID 77 (N): HA 4.270 4.270 4.449 -0.179 RESID 77 (N): C 176.400 176.400 176.359 0.041 RESID 77 (N): CA 55.800 55.800 55.448 0.352 RESID 77 (N): CB 38.400 38.400 38.545 -0.145 RESID 78 (K): N 116.200 116.200 119.401 -3.201 RESID 78 (K): HA 4.170 4.170 4.227 -0.057 RESID 78 (K): C 178.400 178.400 176.868 1.532 RESID 78 (K): CA 58.100 58.100 58.728 -0.628 RESID 78 (K): CB 34.000 34.000 33.716 0.284 RESID 79 (C): N 113.900 113.900 115.528 -1.628 RESID 79 (C): HA 4.090 4.090 4.460 -0.370 RESID 79 (C): C 174.200 174.200 174.235 -0.035 RESID 79 (C): CA 60.700 60.700 59.014 1.685 RESID 79 (C): CB 28.000 28.000 29.652 -1.652 RESID 80 (H): N 117.000 117.000 118.847 -1.847 RESID 80 (H): HA 5.280 5.280 4.760 0.520 RESID 80 (H): CA 51.700 51.700 54.428 -2.728 RESID 80 (H): CB 28.700 28.700 31.166 -2.466 RESID 81 (P): HA 4.320 4.320 4.827 -0.507 RESID 81 (P): C 178.100 178.100 176.642 1.458 RESID 81 (P): CA 64.700 64.700 61.972 2.728 RESID 81 (P): CB 31.500 31.500 32.962 -1.462 RESID 82 (S): N 114.100 114.100 111.007 3.093 RESID 82 (S): HA 4.340 4.340 4.202 0.138 RESID 82 (S): C 174.900 174.900 173.961 0.939 RESID 82 (S): CA 59.000 59.000 59.203 -0.203 RESID 82 (S): CB 63.300 63.300 62.563 0.737 RESID 83 (E): N 120.600 120.600 119.366 1.234 RESID 83 (E): HA 4.230 4.230 4.284 -0.054 RESID 83 (E): C 176.300 176.300 176.247 0.053 RESID 83 (E): CA 56.100 56.100 56.317 -0.217 RESID 83 (E): CB 29.400 29.400 27.316 2.084 RESID 84 (N): N 119.100 119.100 118.138 0.962 RESID 84 (N): HA 4.710 4.710 4.578 0.132 RESID 84 (N): C 174.100 174.100 174.300 -0.200 RESID 84 (N): CA 53.200 53.200 54.040 -0.840 RESID 84 (N): CB 39.000 39.000 38.853 0.147 N HA C CA CB H RESID 12 (G): -3.693 ----- 0.593 -0.080 ----- ----- RESID 13 (D): -1.366 0.043 -0.570 0.552 0.372 ----- RESID 14 (G): -0.387 ----- -0.835 0.637 ----- ----- RESID 15 (E): -0.415 0.353 -1.336 -0.665 0.173 ----- RESID 16 (G): 0.532 ----- 0.448 -0.053 ----- ----- RESID 17 (A): -0.310 -0.384 1.958 0.842 -0.840 ----- RESID 18 (G): 0.890 ----- 0.593 1.004 ----- ----- RESID 19 (V): 0.727 -0.374 0.901 0.188 0.286 ----- RESID 20 (L): 0.043 -0.255 1.166 0.332 -0.392 ----- RESID 21 (G): 1.339 ----- 1.265 0.600 ----- ----- RESID 22 (L): -1.574 -0.232 0.838 0.976 -0.695 ----- RESID 23 (S): -6.036 -0.013 -0.252 -0.213 1.768 ----- RESID 24 (A): -1.795 0.295 2.093 -0.048 0.746 ----- RESID 25 (S): 0.481 -0.173 0.384 0.741 -1.473 ----- RESID 26 (A): -1.766 0.125 0.097 0.220 0.526 ----- RESID 27 (E): -4.094 0.060 -0.315 -0.569 1.696 ----- RESID 28 (C): -3.193 -0.051 -1.094 -0.778 -2.048 ----- RESID 29 (H): 5.655 -0.201 1.499 -0.936 -0.768 ----- RESID 30 (L): 2.042 -0.295 2.477 0.996 -1.754 ----- RESID 31 (C): 1.710 0.228 -121.416 -0.492 3.390 ----- RESID 32 (P): ----- 0.313 -0.727 -1.524 0.487 ----- RESID 33 (V): 9.192 -0.199 0.918 2.213 0.285 ----- RESID 34 (C): -1.087 0.318 1.656 1.684 3.222 ----- RESID 35 (G): 2.477 ----- -0.471 -0.035 ----- ----- RESID 36 (E): -1.685 -0.286 -0.874 2.474 -1.937 ----- RESID 37 (S): -4.129 0.540 -0.409 -1.986 1.996 ----- RESID 38 (F): -5.047 -0.154 ----- 0.675 2.336 ----- RESID 39 (A): ----- 0.012 -1.282 -0.856 -0.421 ----- RESID 40 (S): -7.227 0.016 -2.249 -1.279 2.722 ----- RESID 41 (K): -4.211 -0.429 0.849 0.288 0.303 ----- RESID 42 (G): -0.930 ----- 1.316 -0.146 ----- ----- RESID 43 (A): 0.816 0.050 1.173 1.092 0.777 ----- RESID 44 (Q): 3.297 -1.066 -0.328 0.918 -1.180 ----- RESID 45 (E): 1.855 -0.370 0.390 1.956 0.263 ----- RESID 46 (R): 0.994 -0.070 -0.449 0.244 0.753 ----- RESID 47 (H): -1.014 -0.275 -1.135 0.242 -2.538 ----- RESID 48 (L): 1.445 -0.508 -0.383 1.162 0.727 ----- RESID 49 (R): -0.932 -0.348 0.028 0.837 0.772 ----- RESID 50 (L): -1.825 -0.043 0.587 0.205 0.347 ----- RESID 51 (L): 0.407 0.114 -1.060 -1.436 -0.913 ----- RESID 52 (H): -2.915 0.829 -0.128 -2.281 0.443 ----- RESID 53 (A): -0.778 -0.412 -0.249 0.238 -0.258 ----- RESID 54 (A): -0.755 0.314 -0.876 -1.154 0.579 ----- RESID 55 (Q): 2.988 0.096 -1.906 -0.147 1.061 ----- RESID 56 (V): 2.998 -0.047 0.589 1.245 -0.515 ----- RESID 57 (F): 3.834 -0.247 ----- -0.010 -0.092 ----- RESID 58 (P): ----- -0.285 -0.651 -0.104 0.710 ----- RESID 59 (C): -0.958 -0.032 -0.143 1.958 1.951 ----- RESID 60 (K): -2.271 0.294 0.005 -1.997 0.485 ----- RESID 61 (Y): 7.279 0.202 -1.413 -0.205 -0.097 ----- RESID 62 (C): 6.908 0.176 ----- 3.026 0.120 ----- RESID 63 (P): ----- 0.271 0.998 1.041 2.133 ----- RESID 64 (A): -3.306 -0.491 0.933 1.779 -0.457 ----- RESID 65 (T): -0.740 0.126 -1.870 0.175 2.397 ----- RESID 66 (F): -2.212 -0.234 ----- 0.641 -0.080 ----- RESID 67 (Y): ----- 0.376 -0.830 -0.229 -0.201 ----- RESID 68 (S): -1.623 -0.257 -2.325 0.148 0.218 ----- RESID 69 (S): -2.564 -0.318 ----- 0.428 0.144 ----- RESID 70 (P): ----- -0.020 -0.032 0.606 -0.067 ----- RESID 71 (G): -1.184 ----- -0.374 0.307 ----- ----- RESID 72 (L): 1.554 -0.310 -0.783 0.648 -1.433 ----- RESID 73 (T): 2.632 -0.281 -0.376 1.286 0.508 ----- RESID 74 (R): -1.477 -0.013 0.148 0.614 0.772 ----- RESID 75 (H): 0.648 -0.184 -1.103 0.485 -1.224 ----- RESID 76 (I): 0.022 -0.439 -0.272 0.918 -0.069 ----- RESID 77 (N): -0.727 -0.179 0.041 0.352 -0.145 ----- RESID 78 (K): -3.201 -0.057 1.532 -0.628 0.284 ----- RESID 79 (C): -1.628 -0.370 -0.035 1.685 -1.652 ----- RESID 80 (H): -1.847 0.520 ----- -2.728 -2.466 ----- RESID 81 (P): ----- -0.507 1.458 2.728 -1.462 ----- RESID 82 (S): 3.093 0.138 0.939 -0.203 0.737 ----- RESID 83 (E): 1.234 -0.054 0.053 -0.217 2.084 ----- RESID 84 (N): 0.962 0.132 -0.200 -0.840 0.147 ----- DATA CS_STAT_INFO N RMS: 2.962 ppm Count: 66 Average Difference: 0.195 +/- 2.978 ppm DATA CS_STAT_INFO HA RMS: 0.308 ppm Count: 74 Average Difference: 0.050 +/- 0.307 ppm DATA CS_STAT_INFO C RMS: 14.762 ppm Count: 68 Average Difference: 1.748 +/- 14.767 ppm DATA CS_STAT_INFO CA RMS: 1.130 ppm Count: 74 Average Difference: -0.269 +/- 1.105 ppm DATA CS_STAT_INFO CB RMS: 1.319 ppm Count: 66 Average Difference: -0.173 +/- 1.317 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 11 (M): HA 4.440 4.440 4.137 0.303 RESID 11 (M): C 176.600 176.600 175.572 1.028 RESID 11 (M): CA 55.600 55.600 55.865 -0.265 RESID 11 (M): CB 32.700 32.700 31.779 0.921 RESID 12 (G): N 110.000 110.000 113.006 -3.006 RESID 12 (G): C 173.900 173.900 173.017 0.883 RESID 12 (G): CA 45.300 45.300 44.855 0.445 RESID 13 (D): N 120.500 120.500 120.027 0.473 RESID 13 (D): HA 4.640 4.640 4.880 -0.240 RESID 13 (D): C 176.900 176.900 176.182 0.718 RESID 13 (D): CA 54.500 54.500 53.387 1.113 RESID 13 (D): CB 41.400 41.400 41.603 -0.203 RESID 14 (G): N 109.300 109.300 112.499 -3.199 RESID 14 (G): C 174.500 174.500 173.505 0.995 RESID 14 (G): CA 45.500 45.500 44.749 0.751 RESID 15 (E): N 120.600 120.600 120.678 -0.078 RESID 15 (E): HA 4.280 4.280 4.476 -0.196 RESID 15 (E): C 177.200 177.200 176.360 0.840 RESID 15 (E): CA 56.800 56.800 56.496 0.304 RESID 15 (E): CB 30.100 30.100 29.997 0.103 RESID 16 (G): N 109.900 109.900 111.638 -1.738 RESID 16 (G): C 174.100 174.100 173.135 0.965 RESID 16 (G): CA 45.500 45.500 44.948 0.552 RESID 17 (A): N 123.500 123.500 124.677 -1.177 RESID 17 (A): HA 4.300 4.300 4.497 -0.197 RESID 17 (A): C 178.300 178.300 177.760 0.540 RESID 17 (A): CA 52.800 52.800 51.874 0.926 RESID 17 (A): CB 19.300 19.300 19.941 -0.641 RESID 18 (G): N 108.000 108.000 112.340 -4.340 RESID 18 (G): C 174.400 174.400 173.998 0.402 RESID 18 (G): CA 45.400 45.400 45.126 0.274 RESID 19 (V): N 119.100 119.100 118.320 0.780 RESID 19 (V): HA 4.090 4.090 4.687 -0.597 RESID 19 (V): C 176.400 176.400 175.139 1.261 RESID 19 (V): CA 62.500 62.500 60.706 1.794 RESID 19 (V): CB 32.500 32.500 34.143 -1.643 RESID 20 (L): N 125.100 125.100 121.810 3.290 RESID 20 (L): HA 4.330 4.330 4.960 -0.630 RESID 20 (L): C 177.900 177.900 176.019 1.881 RESID 20 (L): CA 55.400 55.400 54.498 0.902 RESID 20 (L): CB 42.200 42.200 43.280 -1.080 RESID 21 (G): N 109.300 109.300 109.448 -0.148 RESID 21 (G): C 174.200 174.200 173.490 0.710 RESID 21 (G): CA 45.400 45.400 45.256 0.144 RESID 22 (L): N 121.600 121.600 121.273 0.327 RESID 22 (L): HA 4.370 4.370 4.731 -0.361 RESID 22 (L): C 177.600 177.600 177.091 0.509 RESID 22 (L): CA 55.200 55.200 54.208 0.992 RESID 22 (L): CB 42.500 42.500 43.762 -1.262 RESID 23 (S): N 116.500 116.500 117.481 -0.981 RESID 23 (S): HA 4.440 4.440 4.358 0.082 RESID 23 (S): C 174.300 174.300 173.902 0.398 RESID 23 (S): CA 58.300 58.300 59.620 -1.320 RESID 23 (S): CB 63.800 63.800 63.380 0.420 RESID 24 (A): N 126.000 126.000 121.150 4.850 RESID 24 (A): HA 4.350 4.350 4.095 0.255 RESID 24 (A): C 177.700 177.700 176.427 1.273 RESID 24 (A): CA 52.700 52.700 52.445 0.255 RESID 24 (A): CB 19.400 19.400 18.519 0.881 RESID 25 (S): N 114.700 114.700 115.804 -1.104 RESID 25 (S): HA 4.430 4.430 4.610 -0.180 RESID 25 (S): C 174.200 174.200 173.926 0.274 RESID 25 (S): CA 58.200 58.200 57.563 0.637 RESID 25 (S): CB 63.900 63.900 63.131 0.769 RESID 26 (A): N 125.900 125.900 127.974 -2.074 RESID 26 (A): HA 4.340 4.340 4.350 -0.010 RESID 26 (A): C 177.400 177.400 178.536 -1.136 RESID 26 (A): CA 52.500 52.500 51.775 0.725 RESID 26 (A): CB 19.400 19.400 20.007 -0.607 RESID 27 (E): N 120.100 120.100 116.357 3.743 RESID 27 (E): HA 4.240 4.240 3.876 0.364 RESID 27 (E): C 175.400 175.400 176.897 -1.497 RESID 27 (E): CA 56.200 56.200 58.569 -2.369 RESID 27 (E): CB 30.700 30.700 28.298 2.402 RESID 28 (C): N 119.400 119.400 121.926 -2.526 RESID 28 (C): HA 4.590 4.590 4.117 0.473 RESID 28 (C): C 173.000 173.000 174.955 -1.955 RESID 28 (C): CA 57.900 57.900 60.183 -2.283 RESID 28 (C): CB 28.700 28.700 28.903 -0.203 RESID 29 (H): N 124.500 124.500 116.461 8.039 RESID 29 (H): HA 4.640 4.640 4.813 -0.173 RESID 29 (H): C 174.700 174.700 173.542 1.158 RESID 29 (H): CA 55.300 55.300 55.760 -0.460 RESID 29 (H): CB 32.400 32.400 33.275 -0.875 RESID 30 (L): N 123.900 123.900 121.331 2.569 RESID 30 (L): HA 5.070 5.070 5.385 -0.315 RESID 30 (L): C 178.500 178.500 176.068 2.432 RESID 30 (L): CA 53.800 53.800 52.700 1.100 RESID 30 (L): CB 43.700 43.700 45.841 -2.141 RESID 31 (C): N 126.700 126.700 124.620 2.080 RESID 31 (C): HA 4.810 4.810 4.666 0.144 RESID 31 (C): C 53.800 53.800 175.208 -121.408 RESID 31 (C): CA 57.100 57.100 57.500 -0.400 RESID 31 (C): CB 30.300 30.300 26.926 3.374 RESID 32 (P): HA 4.460 4.460 4.205 0.255 RESID 32 (P): C 176.000 176.000 176.580 -0.580 RESID 32 (P): CA 64.000 64.000 64.954 -0.954 RESID 32 (P): CB 32.200 32.200 31.619 0.581 RESID 33 (V): N 122.000 122.000 112.446 9.554 RESID 33 (V): HA 3.810 3.810 3.927 -0.117 RESID 33 (V): C 176.700 176.700 175.973 0.727 RESID 33 (V): CA 64.800 64.800 62.770 2.030 RESID 33 (V): CB 32.700 32.700 31.793 0.907 RESID 34 (C): N 117.100 117.100 118.153 -1.053 RESID 34 (C): HA 5.170 5.170 4.771 0.399 RESID 34 (C): C 176.800 176.800 175.159 1.641 RESID 34 (C): CA 58.500 58.500 56.988 1.512 RESID 34 (C): CB 32.700 32.700 28.829 3.871 RESID 35 (G): N 112.500 112.500 112.300 0.200 RESID 35 (G): C 173.200 173.200 173.765 -0.565 RESID 35 (G): CA 46.400 46.400 46.642 -0.242 RESID 36 (E): N 122.500 122.500 123.162 -0.662 RESID 36 (E): HA 3.990 3.990 4.218 -0.228 RESID 36 (E): C 173.800 173.800 174.664 -0.864 RESID 36 (E): CA 57.900 57.900 55.243 2.657 RESID 36 (E): CB 30.500 30.500 32.352 -1.852 RESID 37 (S): N 116.300 116.300 122.901 -6.601 RESID 37 (S): HA 4.820 4.820 4.422 0.398 RESID 37 (S): C 173.300 173.300 173.702 -0.402 RESID 37 (S): CA 57.200 57.200 59.818 -2.618 RESID 37 (S): CB 65.300 65.300 63.260 2.040 RESID 38 (F): N 120.000 120.000 124.508 -4.508 RESID 38 (F): HA 4.650 4.650 4.792 -0.142 RESID 38 (F): CA 57.400 57.400 56.952 0.448 RESID 38 (F): CB 44.000 44.000 42.662 1.338 RESID 39 (A): HA 4.590 4.590 4.504 0.086 RESID 39 (A): C 176.700 176.700 177.769 -1.069 RESID 39 (A): CA 52.700 52.700 52.842 -0.142 RESID 39 (A): CB 19.400 19.400 19.837 -0.437 RESID 40 (S): N 107.500 107.500 114.283 -6.783 RESID 40 (S): HA 4.560 4.560 4.292 0.268 RESID 40 (S): C 173.400 173.400 175.812 -2.412 RESID 40 (S): CA 56.100 56.100 57.928 -1.828 RESID 40 (S): CB 66.400 66.400 63.619 2.781 RESID 41 (K): N 124.400 124.400 128.109 -3.709 RESID 41 (K): HA 3.440 3.440 3.722 -0.282 RESID 41 (K): C 178.600 178.600 177.845 0.755 RESID 41 (K): CA 58.200 58.200 58.021 0.179 RESID 41 (K): CB 32.100 32.100 31.860 0.240 RESID 42 (G): N 105.900 105.900 107.415 -1.515 RESID 42 (G): C 176.700 176.700 175.291 1.409 RESID 42 (G): CA 46.900 46.900 46.349 0.551 RESID 43 (A): N 123.500 123.500 123.582 -0.082 RESID 43 (A): HA 4.050 4.050 3.921 0.129 RESID 43 (A): C 179.700 179.700 178.666 1.034 RESID 43 (A): CA 54.700 54.700 53.956 0.744 RESID 43 (A): CB 18.800 18.800 18.102 0.698 RESID 44 (Q): N 121.800 121.800 118.735 3.065 RESID 44 (Q): HA 2.600 2.600 3.586 -0.986 RESID 44 (Q): C 177.500 177.500 178.118 -0.618 RESID 44 (Q): CA 59.400 59.400 58.276 1.124 RESID 44 (Q): CB 27.600 27.600 28.179 -0.579 RESID 45 (E): N 120.200 120.200 117.531 2.669 RESID 45 (E): HA 3.770 3.770 4.083 -0.313 RESID 45 (E): C 179.000 179.000 178.833 0.167 RESID 45 (E): CA 59.900 59.900 57.574 2.326 RESID 45 (E): CB 29.400 29.400 29.026 0.374 RESID 46 (R): N 119.900 119.900 120.806 -0.906 RESID 46 (R): HA 3.900 3.900 3.969 -0.069 RESID 46 (R): C 177.800 177.800 178.423 -0.623 RESID 46 (R): CA 59.600 59.600 58.737 0.863 RESID 46 (R): CB 30.100 30.100 29.504 0.596 RESID 47 (H): N 118.200 118.200 118.353 -0.153 RESID 47 (H): HA 4.140 4.140 4.434 -0.294 RESID 47 (H): C 176.300 176.300 177.488 -1.188 RESID 47 (H): CA 59.600 59.600 59.429 0.171 RESID 47 (H): CB 27.900 27.900 30.302 -2.402 RESID 48 (L): N 120.000 120.000 118.110 1.890 RESID 48 (L): HA 3.810 3.810 4.145 -0.335 RESID 48 (L): C 178.500 178.500 178.551 -0.051 RESID 48 (L): CA 59.200 59.200 57.821 1.379 RESID 48 (L): CB 42.700 42.700 41.962 0.738 RESID 49 (R): N 115.400 115.400 117.378 -1.978 RESID 49 (R): HA 3.900 3.900 4.178 -0.278 RESID 49 (R): C 177.600 177.600 177.586 0.014 RESID 49 (R): CA 58.700 58.700 58.688 0.012 RESID 49 (R): CB 30.500 30.500 30.111 0.389 RESID 50 (L): N 117.200 117.200 118.806 -1.606 RESID 50 (L): HA 4.200 4.200 4.284 -0.084 RESID 50 (L): C 179.000 179.000 178.307 0.693 RESID 50 (L): CA 56.800 56.800 56.302 0.498 RESID 50 (L): CB 42.700 42.700 42.743 -0.043 RESID 51 (L): N 117.800 117.800 116.541 1.259 RESID 51 (L): HA 4.270 4.270 4.075 0.195 RESID 51 (L): C 178.100 178.100 177.408 0.692 RESID 51 (L): CA 55.000 55.000 55.425 -0.425 RESID 51 (L): CB 41.200 41.200 41.979 -0.779 RESID 52 (H): N 115.300 115.300 116.317 -1.017 RESID 52 (H): HA 5.360 5.360 4.736 0.624 RESID 52 (H): C 175.000 175.000 174.846 0.154 RESID 52 (H): CA 52.800 52.800 54.956 -2.155 RESID 52 (H): CB 28.900 28.900 30.297 -1.397 RESID 53 (A): N 122.100 122.100 122.550 -0.450 RESID 53 (A): HA 4.070 4.070 4.355 -0.285 RESID 53 (A): C 178.300 178.300 177.117 1.183 RESID 53 (A): CA 54.600 54.600 53.639 0.961 RESID 53 (A): CB 18.600 18.600 19.195 -0.595 RESID 54 (A): N 118.200 118.200 117.793 0.407 RESID 54 (A): HA 4.290 4.290 3.992 0.298 RESID 54 (A): C 177.700 177.700 178.484 -0.784 RESID 54 (A): CA 52.800 52.800 53.847 -1.047 RESID 54 (A): CB 19.000 19.000 18.502 0.498 RESID 55 (Q): N 118.200 118.200 113.515 4.685 RESID 55 (Q): HA 4.380 4.380 4.248 0.132 RESID 55 (Q): C 173.700 173.700 175.301 -1.601 RESID 55 (Q): CA 55.500 55.500 54.797 0.703 RESID 55 (Q): CB 30.300 30.300 30.569 -0.269 RESID 56 (V): N 115.300 115.300 115.706 -0.406 RESID 56 (V): HA 4.410 4.410 4.142 0.268 RESID 56 (V): C 174.500 174.500 174.316 0.184 RESID 56 (V): CA 60.900 60.900 60.898 0.002 RESID 56 (V): CB 33.900 33.900 33.055 0.845 RESID 57 (F): N 122.700 122.700 121.272 1.428 RESID 57 (F): HA 4.830 4.830 4.988 -0.158 RESID 57 (F): CA 55.200 55.200 55.054 0.146 RESID 57 (F): CB 40.000 40.000 40.445 -0.445 RESID 58 (P): HA 4.720 4.720 4.602 0.118 RESID 58 (P): C 175.700 175.700 176.423 -0.723 RESID 58 (P): CA 62.100 62.100 62.434 -0.335 RESID 58 (P): CB 32.300 32.300 31.221 1.079 RESID 59 (C): N 125.200 125.200 126.391 -1.191 RESID 59 (C): HA 4.420 4.420 4.444 -0.024 RESID 59 (C): C 176.300 176.300 176.592 -0.292 RESID 59 (C): CA 60.800 60.800 59.608 1.192 RESID 59 (C): CB 29.500 29.500 28.023 1.476 RESID 60 (K): N 126.400 126.400 129.313 -2.913 RESID 60 (K): HA 4.160 4.160 3.886 0.274 RESID 60 (K): C 176.800 176.800 176.646 0.154 RESID 60 (K): CA 57.100 57.100 58.927 -1.827 RESID 60 (K): CB 32.400 32.400 31.971 0.429 RESID 61 (Y): N 121.900 121.900 115.500 6.400 RESID 61 (Y): HA 4.510 4.510 4.543 -0.033 RESID 61 (Y): C 174.300 174.300 176.307 -2.007 RESID 61 (Y): CA 57.700 57.700 57.897 -0.197 RESID 61 (Y): CB 38.000 38.000 39.184 -1.184 RESID 62 (C): N 122.800 122.800 116.934 5.866 RESID 62 (C): HA 5.070 5.070 5.075 -0.005 RESID 62 (C): CA 58.200 58.200 55.024 3.176 RESID 62 (C): CB 29.600 29.600 29.680 -0.080 RESID 63 (P): HA 4.570 4.570 4.220 0.350 RESID 63 (P): C 176.500 176.500 176.919 -0.419 RESID 63 (P): CA 64.100 64.100 63.389 0.711 RESID 63 (P): CB 31.900 31.900 31.433 0.467 RESID 64 (A): N 125.400 125.400 123.351 2.049 RESID 64 (A): HA 4.030 4.030 4.012 0.018 RESID 64 (A): C 176.100 176.100 176.139 -0.039 RESID 64 (A): CA 53.900 53.900 52.062 1.838 RESID 64 (A): CB 20.200 20.200 17.977 2.223 RESID 65 (T): N 113.200 113.200 121.116 -7.916 RESID 65 (T): HA 4.440 4.440 4.375 0.065 RESID 65 (T): C 171.400 171.400 173.270 -1.870 RESID 65 (T): CA 61.400 61.400 61.544 -0.144 RESID 65 (T): CB 71.600 71.600 69.072 2.529 RESID 66 (F): N 120.900 120.900 127.597 -6.697 RESID 66 (F): HA 4.420 4.420 4.696 -0.276 RESID 66 (F): CA 57.200 57.200 57.030 0.170 RESID 66 (F): CB 42.700 42.700 40.526 2.174 RESID 67 (Y): HA 5.280 5.280 4.782 0.498 RESID 67 (Y): C 174.800 174.800 174.959 -0.159 RESID 67 (Y): CA 57.800 57.800 57.866 -0.066 RESID 67 (Y): CB 38.500 38.500 37.531 0.969 RESID 68 (S): N 112.800 112.800 114.992 -2.192 RESID 68 (S): HA 4.440 4.440 4.679 -0.239 RESID 68 (S): C 172.200 172.200 173.694 -1.494 RESID 68 (S): CA 57.000 57.000 57.284 -0.284 RESID 68 (S): CB 66.400 66.400 66.827 -0.427 RESID 69 (S): N 117.800 117.800 118.397 -0.597 RESID 69 (S): HA 3.630 3.630 3.368 0.262 RESID 69 (S): CA 61.900 61.900 61.856 0.044 RESID 69 (S): CB 60.900 60.900 60.786 0.114 RESID 70 (P): HA 4.260 4.260 4.283 -0.023 RESID 70 (P): C 179.000 179.000 178.601 0.399 RESID 70 (P): CA 65.700 65.700 65.027 0.673 RESID 70 (P): CB 31.000 31.000 31.297 -0.297 RESID 71 (G): N 105.000 105.000 106.784 -1.784 RESID 71 (G): C 175.700 175.700 175.790 -0.090 RESID 71 (G): CA 46.700 46.700 46.528 0.172 RESID 72 (L): N 123.600 123.600 121.744 1.856 RESID 72 (L): HA 3.490 3.490 4.150 -0.660 RESID 72 (L): C 177.900 177.900 178.630 -0.730 RESID 72 (L): CA 57.800 57.800 57.897 -0.097 RESID 72 (L): CB 40.300 40.300 41.621 -1.321 RESID 73 (T): N 117.100 117.100 114.583 2.517 RESID 73 (T): HA 3.710 3.710 3.957 -0.247 RESID 73 (T): C 176.100 176.100 176.957 -0.857 RESID 73 (T): CA 67.300 67.300 67.168 0.132 RESID 73 (T): CB 68.700 68.700 68.220 0.480 RESID 74 (R): N 120.200 120.200 121.276 -1.076 RESID 74 (R): HA 3.980 3.980 3.956 0.024 RESID 74 (R): C 178.500 178.500 178.686 -0.186 RESID 74 (R): CA 59.600 59.600 59.696 -0.096 RESID 74 (R): CB 30.100 30.100 29.917 0.183 RESID 75 (H): N 118.700 118.700 119.699 -0.999 RESID 75 (H): HA 4.270 4.270 4.393 -0.123 RESID 75 (H): C 176.900 176.900 177.598 -0.698 RESID 75 (H): CA 59.600 59.600 59.952 -0.352 RESID 75 (H): CB 28.900 28.900 30.665 -1.765 RESID 76 (I): N 121.600 121.600 118.156 3.444 RESID 76 (I): HA 3.420 3.420 3.813 -0.393 RESID 76 (I): C 177.800 177.800 178.183 -0.383 RESID 76 (I): CA 66.300 66.300 65.442 0.858 RESID 76 (I): CB 38.000 38.000 37.923 0.077 RESID 77 (N): N 115.900 115.900 117.094 -1.194 RESID 77 (N): HA 4.270 4.270 4.657 -0.387 RESID 77 (N): C 176.400 176.400 176.838 -0.438 RESID 77 (N): CA 55.800 55.800 55.516 0.284 RESID 77 (N): CB 38.400 38.400 38.528 -0.128 RESID 78 (K): N 116.200 116.200 120.237 -4.037 RESID 78 (K): HA 4.170 4.170 4.343 -0.173 RESID 78 (K): C 178.400 178.400 177.361 1.039 RESID 78 (K): CA 58.100 58.100 57.558 0.542 RESID 78 (K): CB 34.000 34.000 33.074 0.926 RESID 79 (C): N 113.900 113.900 118.869 -4.969 RESID 79 (C): HA 4.090 4.090 4.371 -0.281 RESID 79 (C): C 174.200 174.200 174.837 -0.637 RESID 79 (C): CA 60.700 60.700 58.176 2.524 RESID 79 (C): CB 28.000 28.000 27.747 0.254 RESID 80 (H): N 117.000 117.000 117.407 -0.407 RESID 80 (H): HA 5.280 5.280 4.810 0.470 RESID 80 (H): CA 51.700 51.700 53.697 -1.998 RESID 80 (H): CB 28.700 28.700 31.309 -2.609 RESID 81 (P): HA 4.320 4.320 4.622 -0.302 RESID 81 (P): C 178.100 178.100 177.244 0.856 RESID 81 (P): CA 64.700 64.700 63.824 0.876 RESID 81 (P): CB 31.500 31.500 32.096 -0.596 RESID 82 (S): N 114.100 114.100 114.915 -0.815 RESID 82 (S): HA 4.340 4.340 4.561 -0.221 RESID 82 (S): C 174.900 174.900 174.255 0.645 RESID 82 (S): CA 59.000 59.000 57.150 1.851 RESID 82 (S): CB 63.300 63.300 62.721 0.579 RESID 83 (E): N 120.600 120.600 124.285 -3.685 RESID 83 (E): HA 4.230 4.230 4.163 0.067 RESID 83 (E): C 176.300 176.300 177.125 -0.825 RESID 83 (E): CA 56.100 56.100 57.620 -1.520 RESID 83 (E): CB 29.400 29.400 29.563 -0.163 RESID 84 (N): N 119.100 119.100 117.074 2.026 RESID 84 (N): HA 4.710 4.710 4.779 -0.069 RESID 84 (N): C 174.100 174.100 175.392 -1.292 RESID 84 (N): CA 53.200 53.200 53.119 0.081 RESID 84 (N): CB 39.000 39.000 38.574 0.426 N HA C CA CB H RESID 12 (G): -3.006 ----- 0.883 0.445 ----- ----- RESID 13 (D): 0.473 -0.240 0.718 1.113 -0.203 ----- RESID 14 (G): -3.199 ----- 0.995 0.751 ----- ----- RESID 15 (E): -0.078 -0.196 0.840 0.304 0.103 ----- RESID 16 (G): -1.738 ----- 0.965 0.552 ----- ----- RESID 17 (A): -1.177 -0.197 0.540 0.926 -0.641 ----- RESID 18 (G): -4.340 ----- 0.402 0.274 ----- ----- RESID 19 (V): 0.780 -0.597 1.261 1.794 -1.643 ----- RESID 20 (L): 3.290 -0.630 1.881 0.902 -1.080 ----- RESID 21 (G): -0.148 ----- 0.710 0.144 ----- ----- RESID 22 (L): 0.327 -0.361 0.509 0.992 -1.262 ----- RESID 23 (S): -0.981 0.082 0.398 -1.320 0.420 ----- RESID 24 (A): 4.850 0.255 1.273 0.255 0.881 ----- RESID 25 (S): -1.104 -0.180 0.274 0.637 0.769 ----- RESID 26 (A): -2.074 -0.010 -1.136 0.725 -0.607 ----- RESID 27 (E): 3.743 0.364 -1.497 -2.369 2.402 ----- RESID 28 (C): -2.526 0.473 -1.955 -2.283 -0.203 ----- RESID 29 (H): 8.039 -0.173 1.158 -0.460 -0.875 ----- RESID 30 (L): 2.569 -0.315 2.432 1.100 -2.141 ----- RESID 31 (C): 2.080 0.144 -121.408 -0.400 3.374 ----- RESID 32 (P): ----- 0.255 -0.580 -0.954 0.581 ----- RESID 33 (V): 9.554 -0.117 0.727 2.030 0.907 ----- RESID 34 (C): -1.053 0.399 1.641 1.512 3.871 ----- RESID 35 (G): 0.200 ----- -0.565 -0.242 ----- ----- RESID 36 (E): -0.662 -0.228 -0.864 2.657 -1.852 ----- RESID 37 (S): -6.601 0.398 -0.402 -2.618 2.040 ----- RESID 38 (F): -4.508 -0.142 ----- 0.448 1.338 ----- RESID 39 (A): ----- 0.086 -1.069 -0.142 -0.437 ----- RESID 40 (S): -6.783 0.268 -2.412 -1.828 2.781 ----- RESID 41 (K): -3.709 -0.282 0.755 0.179 0.240 ----- RESID 42 (G): -1.515 ----- 1.409 0.551 ----- ----- RESID 43 (A): -0.082 0.129 1.034 0.744 0.698 ----- RESID 44 (Q): 3.065 -0.986 -0.618 1.124 -0.579 ----- RESID 45 (E): 2.669 -0.313 0.167 2.326 0.374 ----- RESID 46 (R): -0.906 -0.069 -0.623 0.863 0.596 ----- RESID 47 (H): -0.153 -0.294 -1.188 0.171 -2.402 ----- RESID 48 (L): 1.890 -0.335 -0.051 1.379 0.738 ----- RESID 49 (R): -1.978 -0.278 0.014 0.012 0.389 ----- RESID 50 (L): -1.606 -0.084 0.693 0.498 -0.043 ----- RESID 51 (L): 1.259 0.195 0.692 -0.425 -0.779 ----- RESID 52 (H): -1.017 0.624 0.154 -2.155 -1.397 ----- RESID 53 (A): -0.450 -0.285 1.183 0.961 -0.595 ----- RESID 54 (A): 0.407 0.298 -0.784 -1.047 0.498 ----- RESID 55 (Q): 4.685 0.132 -1.601 0.703 -0.269 ----- RESID 56 (V): -0.406 0.268 0.184 0.002 0.845 ----- RESID 57 (F): 1.428 -0.158 ----- 0.146 -0.445 ----- RESID 58 (P): ----- 0.118 -0.723 -0.335 1.079 ----- RESID 59 (C): -1.191 -0.024 -0.292 1.192 1.476 ----- RESID 60 (K): -2.913 0.274 0.154 -1.827 0.429 ----- RESID 61 (Y): 6.400 -0.033 -2.007 -0.197 -1.184 ----- RESID 62 (C): 5.866 -0.005 ----- 3.176 -0.080 ----- RESID 63 (P): ----- 0.350 -0.419 0.711 0.467 ----- RESID 64 (A): 2.049 0.018 -0.039 1.838 2.223 ----- RESID 65 (T): -7.916 0.065 -1.870 -0.144 2.529 ----- RESID 66 (F): -6.697 -0.276 ----- 0.170 2.174 ----- RESID 67 (Y): ----- 0.498 -0.159 -0.066 0.969 ----- RESID 68 (S): -2.192 -0.239 -1.494 -0.284 -0.427 ----- RESID 69 (S): -0.597 0.262 ----- 0.044 0.114 ----- RESID 70 (P): ----- -0.023 0.399 0.673 -0.297 ----- RESID 71 (G): -1.784 ----- -0.090 0.172 ----- ----- RESID 72 (L): 1.856 -0.660 -0.730 -0.097 -1.321 ----- RESID 73 (T): 2.517 -0.247 -0.857 0.132 0.480 ----- RESID 74 (R): -1.076 0.024 -0.186 -0.096 0.183 ----- RESID 75 (H): -0.999 -0.123 -0.698 -0.352 -1.765 ----- RESID 76 (I): 3.444 -0.393 -0.383 0.858 0.077 ----- RESID 77 (N): -1.194 -0.387 -0.438 0.284 -0.128 ----- RESID 78 (K): -4.037 -0.173 1.039 0.542 0.926 ----- RESID 79 (C): -4.969 -0.281 -0.637 2.524 0.254 ----- RESID 80 (H): -0.407 0.470 ----- -1.998 -2.609 ----- RESID 81 (P): ----- -0.302 0.856 0.876 -0.596 ----- RESID 82 (S): -0.815 -0.221 0.645 1.851 0.579 ----- RESID 83 (E): -3.685 0.067 -0.825 -1.520 -0.163 ----- RESID 84 (N): 2.026 -0.069 -1.292 0.081 0.426 ----- DATA CS_STAT_INFO N RMS: 3.357 ppm Count: 66 Average Difference: 0.255 +/- 3.373 ppm DATA CS_STAT_INFO HA RMS: 0.308 ppm Count: 74 Average Difference: 0.030 +/- 0.309 ppm DATA CS_STAT_INFO C RMS: 14.757 ppm Count: 68 Average Difference: 1.792 +/- 14.757 ppm DATA CS_STAT_INFO CA RMS: 1.185 ppm Count: 74 Average Difference: -0.256 +/- 1.165 ppm DATA CS_STAT_INFO CB RMS: 1.308 ppm Count: 66 Average Difference: -0.199 +/- 1.302 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 11 (M): HA 4.440 4.440 4.055 0.385 RESID 11 (M): C 176.600 176.600 175.149 1.451 RESID 11 (M): CA 55.600 55.600 55.429 0.171 RESID 11 (M): CB 32.700 32.700 32.693 0.007 RESID 12 (G): N 110.000 110.000 110.466 -0.466 RESID 12 (G): C 173.900 173.900 173.143 0.757 RESID 12 (G): CA 45.300 45.300 44.544 0.756 RESID 13 (D): N 120.500 120.500 118.380 2.120 RESID 13 (D): HA 4.640 4.640 4.468 0.172 RESID 13 (D): C 176.900 176.900 175.341 1.559 RESID 13 (D): CA 54.500 54.500 54.787 -0.287 RESID 13 (D): CB 41.400 41.400 41.109 0.291 RESID 14 (G): N 109.300 109.300 107.307 1.993 RESID 14 (G): C 174.500 174.500 173.272 1.228 RESID 14 (G): CA 45.500 45.500 44.903 0.597 RESID 15 (E): N 120.600 120.600 122.547 -1.947 RESID 15 (E): HA 4.280 4.280 4.276 0.004 RESID 15 (E): C 177.200 177.200 177.478 -0.278 RESID 15 (E): CA 56.800 56.800 55.802 0.998 RESID 15 (E): CB 30.100 30.100 30.209 -0.109 RESID 16 (G): N 109.900 109.900 113.961 -4.061 RESID 16 (G): C 174.100 174.100 173.620 0.480 RESID 16 (G): CA 45.500 45.500 44.413 1.087 RESID 17 (A): N 123.500 123.500 125.218 -1.718 RESID 17 (A): HA 4.300 4.300 4.300 0.000 RESID 17 (A): C 178.300 178.300 178.461 -0.161 RESID 17 (A): CA 52.800 52.800 52.098 0.702 RESID 17 (A): CB 19.300 19.300 19.834 -0.534 RESID 18 (G): N 108.000 108.000 111.200 -3.200 RESID 18 (G): C 174.400 174.400 174.263 0.137 RESID 18 (G): CA 45.400 45.400 44.861 0.539 RESID 19 (V): N 119.100 119.100 121.214 -2.114 RESID 19 (V): HA 4.090 4.090 4.361 -0.271 RESID 19 (V): C 176.400 176.400 175.416 0.984 RESID 19 (V): CA 62.500 62.500 62.069 0.431 RESID 19 (V): CB 32.500 32.500 32.879 -0.379 RESID 20 (L): N 125.100 125.100 119.489 5.611 RESID 20 (L): HA 4.330 4.330 4.732 -0.402 RESID 20 (L): C 177.900 177.900 176.395 1.505 RESID 20 (L): CA 55.400 55.400 54.285 1.115 RESID 20 (L): CB 42.200 42.200 42.687 -0.487 RESID 21 (G): N 109.300 109.300 106.574 2.726 RESID 21 (G): C 174.200 174.200 173.867 0.333 RESID 21 (G): CA 45.400 45.400 44.517 0.884 RESID 22 (L): N 121.600 121.600 120.255 1.345 RESID 22 (L): HA 4.370 4.370 3.993 0.377 RESID 22 (L): C 177.600 177.600 175.488 2.112 RESID 22 (L): CA 55.200 55.200 54.606 0.594 RESID 22 (L): CB 42.500 42.500 41.374 1.126 RESID 23 (S): N 116.500 116.500 115.609 0.891 RESID 23 (S): HA 4.440 4.440 4.570 -0.130 RESID 23 (S): C 174.300 174.300 174.777 -0.477 RESID 23 (S): CA 58.300 58.300 57.702 0.598 RESID 23 (S): CB 63.800 63.800 63.532 0.268 RESID 24 (A): N 126.000 126.000 128.151 -2.151 RESID 24 (A): HA 4.350 4.350 4.348 0.002 RESID 24 (A): C 177.700 177.700 178.107 -0.407 RESID 24 (A): CA 52.700 52.700 51.651 1.048 RESID 24 (A): CB 19.400 19.400 19.552 -0.152 RESID 25 (S): N 114.700 114.700 116.472 -1.772 RESID 25 (S): HA 4.430 4.430 4.277 0.153 RESID 25 (S): C 174.200 174.200 174.390 -0.190 RESID 25 (S): CA 58.200 58.200 58.344 -0.144 RESID 25 (S): CB 63.900 63.900 61.938 1.962 RESID 26 (A): N 125.900 125.900 129.505 -3.605 RESID 26 (A): HA 4.340 4.340 4.494 -0.154 RESID 26 (A): C 177.400 177.400 176.451 0.949 RESID 26 (A): CA 52.500 52.500 52.076 0.424 RESID 26 (A): CB 19.400 19.400 19.811 -0.411 RESID 27 (E): N 120.100 120.100 122.066 -1.966 RESID 27 (E): HA 4.240 4.240 4.538 -0.298 RESID 27 (E): C 175.400 175.400 175.391 0.009 RESID 27 (E): CA 56.200 56.200 56.296 -0.096 RESID 27 (E): CB 30.700 30.700 29.384 1.316 RESID 28 (C): N 119.400 119.400 118.154 1.246 RESID 28 (C): HA 4.590 4.590 4.614 -0.024 RESID 28 (C): C 173.000 173.000 173.130 -0.130 RESID 28 (C): CA 57.900 57.900 57.115 0.784 RESID 28 (C): CB 28.700 28.700 29.582 -0.882 RESID 29 (H): N 124.500 124.500 119.467 5.033 RESID 29 (H): HA 4.640 4.640 4.802 -0.162 RESID 29 (H): C 174.700 174.700 174.257 0.443 RESID 29 (H): CA 55.300 55.300 57.205 -1.905 RESID 29 (H): CB 32.400 32.400 30.858 1.542 RESID 30 (L): N 123.900 123.900 122.209 1.691 RESID 30 (L): HA 5.070 5.070 5.154 -0.084 RESID 30 (L): C 178.500 178.500 175.562 2.938 RESID 30 (L): CA 53.800 53.800 53.021 0.779 RESID 30 (L): CB 43.700 43.700 46.038 -2.338 RESID 31 (C): N 126.700 126.700 124.557 2.143 RESID 31 (C): HA 4.810 4.810 4.905 -0.095 RESID 31 (C): C 53.800 53.800 174.807 -121.007 RESID 31 (C): CA 57.100 57.100 55.797 1.303 RESID 31 (C): CB 30.300 30.300 27.562 2.738 RESID 32 (P): HA 4.460 4.460 4.277 0.183 RESID 32 (P): C 176.000 176.000 176.433 -0.433 RESID 32 (P): CA 64.000 64.000 65.440 -1.440 RESID 32 (P): CB 32.200 32.200 31.501 0.699 RESID 33 (V): N 122.000 122.000 115.652 6.348 RESID 33 (V): HA 3.810 3.810 3.955 -0.145 RESID 33 (V): C 176.700 176.700 175.836 0.864 RESID 33 (V): CA 64.800 64.800 63.414 1.386 RESID 33 (V): CB 32.700 32.700 32.002 0.698 RESID 34 (C): N 117.100 117.100 117.871 -0.771 RESID 34 (C): HA 5.170 5.170 4.668 0.502 RESID 34 (C): C 176.800 176.800 174.834 1.966 RESID 34 (C): CA 58.500 58.500 56.961 1.539 RESID 34 (C): CB 32.700 32.700 29.555 3.145 RESID 35 (G): N 112.500 112.500 110.553 1.947 RESID 35 (G): C 173.200 173.200 173.759 -0.559 RESID 35 (G): CA 46.400 46.400 46.854 -0.454 RESID 36 (E): N 122.500 122.500 123.173 -0.673 RESID 36 (E): HA 3.990 3.990 4.151 -0.161 RESID 36 (E): C 173.800 173.800 174.345 -0.545 RESID 36 (E): CA 57.900 57.900 54.980 2.920 RESID 36 (E): CB 30.500 30.500 31.442 -0.942 RESID 37 (S): N 116.300 116.300 120.004 -3.704 RESID 37 (S): HA 4.820 4.820 4.620 0.200 RESID 37 (S): C 173.300 173.300 173.587 -0.287 RESID 37 (S): CA 57.200 57.200 57.782 -0.582 RESID 37 (S): CB 65.300 65.300 63.938 1.362 RESID 38 (F): N 120.000 120.000 121.513 -1.513 RESID 38 (F): HA 4.650 4.650 4.776 -0.126 RESID 38 (F): CA 57.400 57.400 57.649 -0.249 RESID 38 (F): CB 44.000 44.000 42.892 1.108 RESID 39 (A): HA 4.590 4.590 4.357 0.233 RESID 39 (A): C 176.700 176.700 178.472 -1.772 RESID 39 (A): CA 52.700 52.700 54.050 -1.351 RESID 39 (A): CB 19.400 19.400 18.830 0.570 RESID 40 (S): N 107.500 107.500 114.384 -6.884 RESID 40 (S): HA 4.560 4.560 4.551 0.009 RESID 40 (S): C 173.400 173.400 175.180 -1.780 RESID 40 (S): CA 56.100 56.100 57.300 -1.200 RESID 40 (S): CB 66.400 66.400 64.171 2.229 RESID 41 (K): N 124.400 124.400 123.268 1.132 RESID 41 (K): HA 3.440 3.440 3.746 -0.306 RESID 41 (K): C 178.600 178.600 178.657 -0.057 RESID 41 (K): CA 58.200 58.200 59.171 -0.971 RESID 41 (K): CB 32.100 32.100 32.131 -0.031 RESID 42 (G): N 105.900 105.900 106.825 -0.925 RESID 42 (G): C 176.700 176.700 176.074 0.626 RESID 42 (G): CA 46.900 46.900 46.732 0.168 RESID 43 (A): N 123.500 123.500 123.773 -0.273 RESID 43 (A): HA 4.050 4.050 4.010 0.040 RESID 43 (A): C 179.700 179.700 178.956 0.744 RESID 43 (A): CA 54.700 54.700 54.390 0.310 RESID 43 (A): CB 18.800 18.800 18.211 0.589 RESID 44 (Q): N 121.800 121.800 118.659 3.141 RESID 44 (Q): HA 2.600 2.600 3.195 -0.595 RESID 44 (Q): C 177.500 177.500 178.072 -0.572 RESID 44 (Q): CA 59.400 59.400 58.445 0.955 RESID 44 (Q): CB 27.600 27.600 28.490 -0.890 RESID 45 (E): N 120.200 120.200 119.100 1.100 RESID 45 (E): HA 3.770 3.770 3.858 -0.088 RESID 45 (E): C 179.000 179.000 178.737 0.263 RESID 45 (E): CA 59.900 59.900 59.362 0.538 RESID 45 (E): CB 29.400 29.400 29.424 -0.024 RESID 46 (R): N 119.900 119.900 117.878 2.022 RESID 46 (R): HA 3.900 3.900 4.030 -0.130 RESID 46 (R): C 177.800 177.800 178.527 -0.727 RESID 46 (R): CA 59.600 59.600 59.309 0.291 RESID 46 (R): CB 30.100 30.100 29.724 0.376 RESID 47 (H): N 118.200 118.200 119.037 -0.837 RESID 47 (H): HA 4.140 4.140 4.453 -0.313 RESID 47 (H): C 176.300 176.300 176.994 -0.694 RESID 47 (H): CA 59.600 59.600 59.557 0.042 RESID 47 (H): CB 27.900 27.900 30.090 -2.191 RESID 48 (L): N 120.000 120.000 119.887 0.113 RESID 48 (L): HA 3.810 3.810 4.532 -0.722 RESID 48 (L): C 178.500 178.500 178.702 -0.202 RESID 48 (L): CA 59.200 59.200 56.845 2.355 RESID 48 (L): CB 42.700 42.700 42.163 0.537 RESID 49 (R): N 115.400 115.400 118.853 -3.453 RESID 49 (R): HA 3.900 3.900 4.027 -0.127 RESID 49 (R): C 177.600 177.600 177.463 0.137 RESID 49 (R): CA 58.700 58.700 58.502 0.198 RESID 49 (R): CB 30.500 30.500 30.596 -0.096 RESID 50 (L): N 117.200 117.200 117.097 0.103 RESID 50 (L): HA 4.200 4.200 4.120 0.080 RESID 50 (L): C 179.000 179.000 178.902 0.098 RESID 50 (L): CA 56.800 56.800 56.607 0.193 RESID 50 (L): CB 42.700 42.700 42.103 0.597 RESID 51 (L): N 117.800 117.800 117.121 0.679 RESID 51 (L): HA 4.270 4.270 4.061 0.209 RESID 51 (L): C 178.100 178.100 178.576 -0.476 RESID 51 (L): CA 55.000 55.000 56.815 -1.815 RESID 51 (L): CB 41.200 41.200 42.206 -1.006 RESID 52 (H): N 115.300 115.300 117.814 -2.514 RESID 52 (H): HA 5.360 5.360 4.614 0.746 RESID 52 (H): C 175.000 175.000 174.482 0.518 RESID 52 (H): CA 52.800 52.800 55.458 -2.658 RESID 52 (H): CB 28.900 28.900 28.210 0.690 RESID 53 (A): N 122.100 122.100 123.085 -0.985 RESID 53 (A): HA 4.070 4.070 4.423 -0.353 RESID 53 (A): C 178.300 178.300 177.038 1.262 RESID 53 (A): CA 54.600 54.600 52.443 2.157 RESID 53 (A): CB 18.600 18.600 18.767 -0.167 RESID 54 (A): N 118.200 118.200 119.521 -1.321 RESID 54 (A): HA 4.290 4.290 4.053 0.237 RESID 54 (A): C 177.700 177.700 178.567 -0.867 RESID 54 (A): CA 52.800 52.800 53.953 -1.153 RESID 54 (A): CB 19.000 19.000 18.720 0.280 RESID 55 (Q): N 118.200 118.200 114.231 3.969 RESID 55 (Q): HA 4.380 4.380 4.453 -0.073 RESID 55 (Q): C 173.700 173.700 174.791 -1.091 RESID 55 (Q): CA 55.500 55.500 55.385 0.115 RESID 55 (Q): CB 30.300 30.300 30.307 -0.007 RESID 56 (V): N 115.300 115.300 114.382 0.918 RESID 56 (V): HA 4.410 4.410 4.663 -0.253 RESID 56 (V): C 174.500 174.500 173.859 0.641 RESID 56 (V): CA 60.900 60.900 59.666 1.234 RESID 56 (V): CB 33.900 33.900 33.536 0.364 RESID 57 (F): N 122.700 122.700 119.721 2.979 RESID 57 (F): HA 4.830 4.830 5.011 -0.181 RESID 57 (F): CA 55.200 55.200 55.126 0.074 RESID 57 (F): CB 40.000 40.000 40.590 -0.590 RESID 58 (P): HA 4.720 4.720 4.528 0.192 RESID 58 (P): C 175.700 175.700 176.333 -0.633 RESID 58 (P): CA 62.100 62.100 62.362 -0.263 RESID 58 (P): CB 32.300 32.300 30.951 1.349 RESID 59 (C): N 125.200 125.200 126.781 -1.581 RESID 59 (C): HA 4.420 4.420 4.367 0.053 RESID 59 (C): C 176.300 176.300 176.507 -0.207 RESID 59 (C): CA 60.800 60.800 59.190 1.610 RESID 59 (C): CB 29.500 29.500 27.590 1.910 RESID 60 (K): N 126.400 126.400 128.074 -1.674 RESID 60 (K): HA 4.160 4.160 3.878 0.282 RESID 60 (K): C 176.800 176.800 176.726 0.074 RESID 60 (K): CA 57.100 57.100 59.582 -2.482 RESID 60 (K): CB 32.400 32.400 31.926 0.474 RESID 61 (Y): N 121.900 121.900 114.264 7.636 RESID 61 (Y): HA 4.510 4.510 4.577 -0.067 RESID 61 (Y): C 174.300 174.300 176.653 -2.353 RESID 61 (Y): CA 57.700 57.700 57.172 0.528 RESID 61 (Y): CB 38.000 38.000 38.614 -0.614 RESID 62 (C): N 122.800 122.800 116.132 6.668 RESID 62 (C): HA 5.070 5.070 5.045 0.025 RESID 62 (C): CA 58.200 58.200 55.333 2.867 RESID 62 (C): CB 29.600 29.600 29.200 0.400 RESID 63 (P): HA 4.570 4.570 4.258 0.312 RESID 63 (P): C 176.500 176.500 176.693 -0.193 RESID 63 (P): CA 64.100 64.100 63.490 0.610 RESID 63 (P): CB 31.900 31.900 31.817 0.083 RESID 64 (A): N 125.400 125.400 123.959 1.441 RESID 64 (A): HA 4.030 4.030 3.988 0.042 RESID 64 (A): C 176.100 176.100 175.993 0.107 RESID 64 (A): CA 53.900 53.900 52.077 1.823 RESID 64 (A): CB 20.200 20.200 18.134 2.066 RESID 65 (T): N 113.200 113.200 119.855 -6.655 RESID 65 (T): HA 4.440 4.440 4.508 -0.068 RESID 65 (T): C 171.400 171.400 173.148 -1.748 RESID 65 (T): CA 61.400 61.400 61.615 -0.215 RESID 65 (T): CB 71.600 71.600 70.036 1.564 RESID 66 (F): N 120.900 120.900 123.032 -2.132 RESID 66 (F): HA 4.420 4.420 4.774 -0.354 RESID 66 (F): CA 57.200 57.200 56.743 0.457 RESID 66 (F): CB 42.700 42.700 42.611 0.089 RESID 67 (Y): HA 5.280 5.280 4.891 0.389 RESID 67 (Y): C 174.800 174.800 175.472 -0.672 RESID 67 (Y): CA 57.800 57.800 58.715 -0.915 RESID 67 (Y): CB 38.500 38.500 38.710 -0.210 RESID 68 (S): N 112.800 112.800 113.833 -1.033 RESID 68 (S): HA 4.440 4.440 4.624 -0.184 RESID 68 (S): C 172.200 172.200 174.148 -1.948 RESID 68 (S): CA 57.000 57.000 57.164 -0.164 RESID 68 (S): CB 66.400 66.400 66.210 0.190 RESID 69 (S): N 117.800 117.800 120.515 -2.715 RESID 69 (S): HA 3.630 3.630 3.682 -0.052 RESID 69 (S): CA 61.900 61.900 60.830 1.070 RESID 69 (S): CB 60.900 60.900 61.113 -0.213 RESID 70 (P): HA 4.260 4.260 4.219 0.041 RESID 70 (P): C 179.000 179.000 178.860 0.140 RESID 70 (P): CA 65.700 65.700 65.383 0.317 RESID 70 (P): CB 31.000 31.000 31.052 -0.052 RESID 71 (G): N 105.000 105.000 105.472 -0.472 RESID 71 (G): C 175.700 175.700 176.084 -0.384 RESID 71 (G): CA 46.700 46.700 46.346 0.354 RESID 72 (L): N 123.600 123.600 122.120 1.480 RESID 72 (L): HA 3.490 3.490 4.132 -0.642 RESID 72 (L): C 177.900 177.900 178.733 -0.833 RESID 72 (L): CA 57.800 57.800 57.518 0.282 RESID 72 (L): CB 40.300 40.300 41.881 -1.581 RESID 73 (T): N 117.100 117.100 114.572 2.528 RESID 73 (T): HA 3.710 3.710 3.999 -0.289 RESID 73 (T): C 176.100 176.100 176.293 -0.193 RESID 73 (T): CA 67.300 67.300 66.096 1.204 RESID 73 (T): CB 68.700 68.700 68.508 0.192 RESID 74 (R): N 120.200 120.200 121.284 -1.084 RESID 74 (R): HA 3.980 3.980 3.950 0.030 RESID 74 (R): C 178.500 178.500 178.295 0.205 RESID 74 (R): CA 59.600 59.600 58.607 0.993 RESID 74 (R): CB 30.100 30.100 29.103 0.997 RESID 75 (H): N 118.700 118.700 118.723 -0.023 RESID 75 (H): HA 4.270 4.270 4.431 -0.161 RESID 75 (H): C 176.900 176.900 177.862 -0.962 RESID 75 (H): CA 59.600 59.600 59.537 0.063 RESID 75 (H): CB 28.900 28.900 30.329 -1.429 RESID 76 (I): N 121.600 121.600 120.260 1.340 RESID 76 (I): HA 3.420 3.420 3.835 -0.415 RESID 76 (I): C 177.800 177.800 178.411 -0.611 RESID 76 (I): CA 66.300 66.300 65.530 0.770 RESID 76 (I): CB 38.000 38.000 38.058 -0.058 RESID 77 (N): N 115.900 115.900 115.508 0.392 RESID 77 (N): HA 4.270 4.270 4.502 -0.232 RESID 77 (N): C 176.400 176.400 176.389 0.011 RESID 77 (N): CA 55.800 55.800 55.840 -0.040 RESID 77 (N): CB 38.400 38.400 38.417 -0.017 RESID 78 (K): N 116.200 116.200 118.782 -2.582 RESID 78 (K): HA 4.170 4.170 4.277 -0.107 RESID 78 (K): C 178.400 178.400 176.227 2.173 RESID 78 (K): CA 58.100 58.100 58.171 -0.071 RESID 78 (K): CB 34.000 34.000 34.007 -0.007 RESID 79 (C): N 113.900 113.900 117.829 -3.929 RESID 79 (C): HA 4.090 4.090 4.623 -0.533 RESID 79 (C): C 174.200 174.200 173.316 0.884 RESID 79 (C): CA 60.700 60.700 58.751 1.949 RESID 79 (C): CB 28.000 28.000 28.818 -0.818 RESID 80 (H): N 117.000 117.000 121.193 -4.193 RESID 80 (H): HA 5.280 5.280 4.808 0.472 RESID 80 (H): CA 51.700 51.700 53.813 -2.113 RESID 80 (H): CB 28.700 28.700 31.148 -2.449 RESID 81 (P): HA 4.320 4.320 4.664 -0.344 RESID 81 (P): C 178.100 178.100 177.169 0.931 RESID 81 (P): CA 64.700 64.700 63.085 1.615 RESID 81 (P): CB 31.500 31.500 31.834 -0.334 RESID 82 (S): N 114.100 114.100 114.828 -0.728 RESID 82 (S): HA 4.340 4.340 4.396 -0.056 RESID 82 (S): C 174.900 174.900 175.183 -0.283 RESID 82 (S): CA 59.000 59.000 59.412 -0.412 RESID 82 (S): CB 63.300 63.300 63.269 0.031 RESID 83 (E): N 120.600 120.600 119.611 0.989 RESID 83 (E): HA 4.230 4.230 4.341 -0.111 RESID 83 (E): C 176.300 176.300 176.323 -0.023 RESID 83 (E): CA 56.100 56.100 55.630 0.470 RESID 83 (E): CB 29.400 29.400 28.928 0.472 RESID 84 (N): N 119.100 119.100 118.182 0.918 RESID 84 (N): HA 4.710 4.710 4.504 0.206 RESID 84 (N): C 174.100 174.100 175.574 -1.474 RESID 84 (N): CA 53.200 53.200 55.348 -2.148 RESID 84 (N): CB 39.000 39.000 39.005 -0.005 N HA C CA CB H RESID 12 (G): -0.466 ----- 0.757 0.756 ----- ----- RESID 13 (D): 2.120 0.172 1.559 -0.287 0.291 ----- RESID 14 (G): 1.993 ----- 1.228 0.597 ----- ----- RESID 15 (E): -1.947 0.004 -0.278 0.998 -0.109 ----- RESID 16 (G): -4.061 ----- 0.480 1.087 ----- ----- RESID 17 (A): -1.718 0.000 -0.161 0.702 -0.534 ----- RESID 18 (G): -3.200 ----- 0.137 0.539 ----- ----- RESID 19 (V): -2.114 -0.271 0.984 0.431 -0.379 ----- RESID 20 (L): 5.611 -0.402 1.505 1.115 -0.487 ----- RESID 21 (G): 2.726 ----- 0.333 0.884 ----- ----- RESID 22 (L): 1.345 0.377 2.112 0.594 1.126 ----- RESID 23 (S): 0.891 -0.130 -0.477 0.598 0.268 ----- RESID 24 (A): -2.151 0.002 -0.407 1.048 -0.152 ----- RESID 25 (S): -1.772 0.153 -0.190 -0.144 1.962 ----- RESID 26 (A): -3.605 -0.154 0.949 0.424 -0.411 ----- RESID 27 (E): -1.966 -0.298 0.009 -0.096 1.316 ----- RESID 28 (C): 1.246 -0.024 -0.130 0.784 -0.882 ----- RESID 29 (H): 5.033 -0.162 0.443 -1.905 1.542 ----- RESID 30 (L): 1.691 -0.084 2.938 0.779 -2.338 ----- RESID 31 (C): 2.143 -0.095 -121.007 1.303 2.738 ----- RESID 32 (P): ----- 0.183 -0.433 -1.440 0.699 ----- RESID 33 (V): 6.348 -0.145 0.864 1.386 0.698 ----- RESID 34 (C): -0.771 0.502 1.966 1.539 3.145 ----- RESID 35 (G): 1.947 ----- -0.559 -0.454 ----- ----- RESID 36 (E): -0.673 -0.161 -0.545 2.920 -0.942 ----- RESID 37 (S): -3.704 0.200 -0.287 -0.582 1.362 ----- RESID 38 (F): -1.513 -0.126 ----- -0.249 1.108 ----- RESID 39 (A): ----- 0.233 -1.772 -1.351 0.570 ----- RESID 40 (S): -6.884 0.009 -1.780 -1.200 2.229 ----- RESID 41 (K): 1.132 -0.306 -0.057 -0.971 -0.031 ----- RESID 42 (G): -0.925 ----- 0.626 0.168 ----- ----- RESID 43 (A): -0.273 0.040 0.744 0.310 0.589 ----- RESID 44 (Q): 3.141 -0.595 -0.572 0.955 -0.890 ----- RESID 45 (E): 1.100 -0.088 0.263 0.538 -0.024 ----- RESID 46 (R): 2.022 -0.130 -0.727 0.291 0.376 ----- RESID 47 (H): -0.837 -0.313 -0.694 0.042 -2.191 ----- RESID 48 (L): 0.113 -0.722 -0.202 2.355 0.537 ----- RESID 49 (R): -3.453 -0.127 0.137 0.198 -0.096 ----- RESID 50 (L): 0.103 0.080 0.098 0.193 0.597 ----- RESID 51 (L): 0.679 0.209 -0.476 -1.815 -1.006 ----- RESID 52 (H): -2.514 0.746 0.518 -2.658 0.690 ----- RESID 53 (A): -0.985 -0.353 1.262 2.157 -0.167 ----- RESID 54 (A): -1.321 0.237 -0.867 -1.153 0.280 ----- RESID 55 (Q): 3.969 -0.073 -1.091 0.115 -0.007 ----- RESID 56 (V): 0.918 -0.253 0.641 1.234 0.364 ----- RESID 57 (F): 2.979 -0.181 ----- 0.074 -0.590 ----- RESID 58 (P): ----- 0.192 -0.633 -0.263 1.349 ----- RESID 59 (C): -1.581 0.053 -0.207 1.610 1.910 ----- RESID 60 (K): -1.674 0.282 0.074 -2.482 0.474 ----- RESID 61 (Y): 7.636 -0.067 -2.353 0.528 -0.614 ----- RESID 62 (C): 6.668 0.025 ----- 2.867 0.400 ----- RESID 63 (P): ----- 0.312 -0.193 0.610 0.083 ----- RESID 64 (A): 1.441 0.042 0.107 1.823 2.066 ----- RESID 65 (T): -6.655 -0.068 -1.748 -0.215 1.564 ----- RESID 66 (F): -2.132 -0.354 ----- 0.457 0.089 ----- RESID 67 (Y): ----- 0.389 -0.672 -0.915 -0.210 ----- RESID 68 (S): -1.033 -0.184 -1.948 -0.164 0.190 ----- RESID 69 (S): -2.715 -0.052 ----- 1.070 -0.213 ----- RESID 70 (P): ----- 0.041 0.140 0.317 -0.052 ----- RESID 71 (G): -0.472 ----- -0.384 0.354 ----- ----- RESID 72 (L): 1.480 -0.642 -0.833 0.282 -1.581 ----- RESID 73 (T): 2.528 -0.289 -0.193 1.204 0.192 ----- RESID 74 (R): -1.084 0.030 0.205 0.993 0.997 ----- RESID 75 (H): -0.023 -0.161 -0.962 0.063 -1.429 ----- RESID 76 (I): 1.340 -0.415 -0.611 0.770 -0.058 ----- RESID 77 (N): 0.392 -0.232 0.011 -0.040 -0.017 ----- RESID 78 (K): -2.582 -0.107 2.173 -0.071 -0.007 ----- RESID 79 (C): -3.929 -0.533 0.884 1.949 -0.818 ----- RESID 80 (H): -4.193 0.472 ----- -2.113 -2.449 ----- RESID 81 (P): ----- -0.344 0.931 1.615 -0.334 ----- RESID 82 (S): -0.728 -0.056 -0.283 -0.412 0.031 ----- RESID 83 (E): 0.989 -0.111 -0.023 0.470 0.472 ----- RESID 84 (N): 0.918 0.206 -1.474 -2.148 -0.005 ----- DATA CS_STAT_INFO N RMS: 2.866 ppm Count: 66 Average Difference: 0.046 +/- 2.887 ppm DATA CS_STAT_INFO HA RMS: 0.276 ppm Count: 74 Average Difference: 0.025 +/- 0.277 ppm DATA CS_STAT_INFO C RMS: 14.708 ppm Count: 68 Average Difference: 1.746 +/- 14.713 ppm DATA CS_STAT_INFO CA RMS: 1.173 ppm Count: 74 Average Difference: -0.286 +/- 1.146 ppm DATA CS_STAT_INFO CB RMS: 1.091 ppm Count: 66 Average Difference: -0.201 +/- 1.081 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 11 (M): HA 4.440 4.440 4.752 -0.312 RESID 11 (M): C 176.600 176.600 175.042 1.558 RESID 11 (M): CA 55.600 55.600 54.984 0.615 RESID 11 (M): CB 32.700 32.700 33.367 -0.667 RESID 12 (G): N 110.000 110.000 110.131 -0.131 RESID 12 (G): C 173.900 173.900 173.122 0.778 RESID 12 (G): CA 45.300 45.300 44.900 0.400 RESID 13 (D): N 120.500 120.500 122.724 -2.224 RESID 13 (D): HA 4.640 4.640 4.814 -0.174 RESID 13 (D): C 176.900 176.900 176.105 0.795 RESID 13 (D): CA 54.500 54.500 53.731 0.769 RESID 13 (D): CB 41.400 41.400 42.274 -0.874 RESID 14 (G): N 109.300 109.300 110.035 -0.735 RESID 14 (G): C 174.500 174.500 174.066 0.434 RESID 14 (G): CA 45.500 45.500 44.686 0.814 RESID 15 (E): N 120.600 120.600 123.912 -3.312 RESID 15 (E): HA 4.280 4.280 4.386 -0.106 RESID 15 (E): C 177.200 177.200 176.670 0.530 RESID 15 (E): CA 56.800 56.800 56.082 0.718 RESID 15 (E): CB 30.100 30.100 30.497 -0.397 RESID 16 (G): N 109.900 109.900 109.355 0.545 RESID 16 (G): C 174.100 174.100 173.551 0.549 RESID 16 (G): CA 45.500 45.500 45.035 0.465 RESID 17 (A): N 123.500 123.500 123.635 -0.135 RESID 17 (A): HA 4.300 4.300 4.456 -0.156 RESID 17 (A): C 178.300 178.300 177.667 0.633 RESID 17 (A): CA 52.800 52.800 52.228 0.572 RESID 17 (A): CB 19.300 19.300 19.830 -0.530 RESID 18 (G): N 108.000 108.000 110.495 -2.495 RESID 18 (G): C 174.400 174.400 174.074 0.326 RESID 18 (G): CA 45.400 45.400 44.740 0.660 RESID 19 (V): N 119.100 119.100 118.256 0.844 RESID 19 (V): HA 4.090 4.090 4.270 -0.180 RESID 19 (V): C 176.400 176.400 175.888 0.512 RESID 19 (V): CA 62.500 62.500 61.543 0.957 RESID 19 (V): CB 32.500 32.500 32.650 -0.150 RESID 20 (L): N 125.100 125.100 122.537 2.563 RESID 20 (L): HA 4.330 4.330 5.208 -0.878 RESID 20 (L): C 177.900 177.900 176.357 1.543 RESID 20 (L): CA 55.400 55.400 54.247 1.153 RESID 20 (L): CB 42.200 42.200 44.175 -1.975 RESID 21 (G): N 109.300 109.300 108.948 0.352 RESID 21 (G): C 174.200 174.200 173.338 0.862 RESID 21 (G): CA 45.400 45.400 44.241 1.159 RESID 22 (L): N 121.600 121.600 123.361 -1.761 RESID 22 (L): HA 4.370 4.370 5.074 -0.704 RESID 22 (L): C 177.600 177.600 176.955 0.645 RESID 22 (L): CA 55.200 55.200 54.149 1.051 RESID 22 (L): CB 42.500 42.500 43.595 -1.095 RESID 23 (S): N 116.500 116.500 115.552 0.948 RESID 23 (S): HA 4.440 4.440 4.623 -0.183 RESID 23 (S): C 174.300 174.300 173.133 1.167 RESID 23 (S): CA 58.300 58.300 57.938 0.362 RESID 23 (S): CB 63.800 63.800 64.628 -0.828 RESID 24 (A): N 126.000 126.000 124.578 1.422 RESID 24 (A): HA 4.350 4.350 4.235 0.115 RESID 24 (A): C 177.700 177.700 176.447 1.253 RESID 24 (A): CA 52.700 52.700 52.494 0.206 RESID 24 (A): CB 19.400 19.400 18.425 0.975 RESID 25 (S): N 114.700 114.700 116.017 -1.317 RESID 25 (S): HA 4.430 4.430 4.640 -0.210 RESID 25 (S): C 174.200 174.200 174.212 -0.012 RESID 25 (S): CA 58.200 58.200 57.864 0.337 RESID 25 (S): CB 63.900 63.900 64.226 -0.326 RESID 26 (A): N 125.900 125.900 124.845 1.055 RESID 26 (A): HA 4.340 4.340 4.452 -0.112 RESID 26 (A): C 177.400 177.400 176.646 0.754 RESID 26 (A): CA 52.500 52.500 51.470 1.030 RESID 26 (A): CB 19.400 19.400 19.564 -0.164 RESID 27 (E): N 120.100 120.100 120.701 -0.601 RESID 27 (E): HA 4.240 4.240 4.440 -0.200 RESID 27 (E): C 175.400 175.400 175.504 -0.104 RESID 27 (E): CA 56.200 56.200 56.244 -0.044 RESID 27 (E): CB 30.700 30.700 29.451 1.249 RESID 28 (C): N 119.400 119.400 121.476 -2.076 RESID 28 (C): HA 4.590 4.590 4.508 0.082 RESID 28 (C): C 173.000 173.000 173.910 -0.910 RESID 28 (C): CA 57.900 57.900 57.116 0.784 RESID 28 (C): CB 28.700 28.700 30.648 -1.948 RESID 29 (H): N 124.500 124.500 121.307 3.193 RESID 29 (H): HA 4.640 4.640 4.803 -0.163 RESID 29 (H): C 174.700 174.700 173.991 0.709 RESID 29 (H): CA 55.300 55.300 55.445 -0.145 RESID 29 (H): CB 32.400 32.400 29.670 2.730 RESID 30 (L): N 123.900 123.900 124.993 -1.093 RESID 30 (L): HA 5.070 5.070 4.939 0.131 RESID 30 (L): C 178.500 178.500 177.105 1.395 RESID 30 (L): CA 53.800 53.800 53.707 0.093 RESID 30 (L): CB 43.700 43.700 43.548 0.152 RESID 31 (C): N 126.700 126.700 125.028 1.672 RESID 31 (C): HA 4.810 4.810 4.605 0.205 RESID 31 (C): C 53.800 53.800 175.361 -121.561 RESID 31 (C): CA 57.100 57.100 57.213 -0.113 RESID 31 (C): CB 30.300 30.300 27.456 2.844 RESID 32 (P): HA 4.460 4.460 4.324 0.136 RESID 32 (P): C 176.000 176.000 176.145 -0.145 RESID 32 (P): CA 64.000 64.000 64.803 -0.803 RESID 32 (P): CB 32.200 32.200 31.269 0.931 RESID 33 (V): N 122.000 122.000 114.249 7.751 RESID 33 (V): HA 3.810 3.810 4.117 -0.307 RESID 33 (V): C 176.700 176.700 174.959 1.741 RESID 33 (V): CA 64.800 64.800 62.039 2.761 RESID 33 (V): CB 32.700 32.700 32.747 -0.047 RESID 34 (C): N 117.100 117.100 117.772 -0.672 RESID 34 (C): HA 5.170 5.170 4.805 0.365 RESID 34 (C): C 176.800 176.800 175.144 1.656 RESID 34 (C): CA 58.500 58.500 56.800 1.700 RESID 34 (C): CB 32.700 32.700 29.829 2.871 RESID 35 (G): N 112.500 112.500 109.662 2.838 RESID 35 (G): C 173.200 173.200 173.812 -0.612 RESID 35 (G): CA 46.400 46.400 46.596 -0.196 RESID 36 (E): N 122.500 122.500 123.112 -0.612 RESID 36 (E): HA 3.990 3.990 4.125 -0.135 RESID 36 (E): C 173.800 173.800 174.562 -0.762 RESID 36 (E): CA 57.900 57.900 55.032 2.868 RESID 36 (E): CB 30.500 30.500 31.007 -0.507 RESID 37 (S): N 116.300 116.300 119.599 -3.299 RESID 37 (S): HA 4.820 4.820 4.412 0.408 RESID 37 (S): C 173.300 173.300 173.603 -0.303 RESID 37 (S): CA 57.200 57.200 58.274 -1.074 RESID 37 (S): CB 65.300 65.300 63.490 1.810 RESID 38 (F): N 120.000 120.000 122.775 -2.775 RESID 38 (F): HA 4.650 4.650 4.772 -0.122 RESID 38 (F): CA 57.400 57.400 56.780 0.620 RESID 38 (F): CB 44.000 44.000 42.054 1.946 RESID 39 (A): HA 4.590 4.590 4.190 0.400 RESID 39 (A): C 176.700 176.700 177.173 -0.473 RESID 39 (A): CA 52.700 52.700 53.975 -1.275 RESID 39 (A): CB 19.400 19.400 19.231 0.169 RESID 40 (S): N 107.500 107.500 111.020 -3.520 RESID 40 (S): HA 4.560 4.560 4.756 -0.196 RESID 40 (S): C 173.400 173.400 174.878 -1.478 RESID 40 (S): CA 56.100 56.100 56.764 -0.665 RESID 40 (S): CB 66.400 66.400 66.049 0.351 RESID 41 (K): N 124.400 124.400 123.761 0.639 RESID 41 (K): HA 3.440 3.440 4.120 -0.680 RESID 41 (K): C 178.600 178.600 178.019 0.581 RESID 41 (K): CA 58.200 58.200 58.466 -0.266 RESID 41 (K): CB 32.100 32.100 32.139 -0.039 RESID 42 (G): N 105.900 105.900 107.449 -1.549 RESID 42 (G): C 176.700 176.700 175.933 0.767 RESID 42 (G): CA 46.900 46.900 46.796 0.104 RESID 43 (A): N 123.500 123.500 122.427 1.073 RESID 43 (A): HA 4.050 4.050 4.034 0.016 RESID 43 (A): C 179.700 179.700 178.691 1.009 RESID 43 (A): CA 54.700 54.700 53.797 0.903 RESID 43 (A): CB 18.800 18.800 17.914 0.886 RESID 44 (Q): N 121.800 121.800 118.530 3.270 RESID 44 (Q): HA 2.600 2.600 3.818 -1.218 RESID 44 (Q): C 177.500 177.500 177.757 -0.257 RESID 44 (Q): CA 59.400 59.400 58.450 0.950 RESID 44 (Q): CB 27.600 27.600 28.866 -1.266 RESID 45 (E): N 120.200 120.200 118.566 1.634 RESID 45 (E): HA 3.770 3.770 4.078 -0.308 RESID 45 (E): C 179.000 179.000 178.770 0.230 RESID 45 (E): CA 59.900 59.900 58.274 1.626 RESID 45 (E): CB 29.400 29.400 29.033 0.367 RESID 46 (R): N 119.900 119.900 118.956 0.944 RESID 46 (R): HA 3.900 3.900 4.046 -0.146 RESID 46 (R): C 177.800 177.800 178.262 -0.462 RESID 46 (R): CA 59.600 59.600 58.934 0.665 RESID 46 (R): CB 30.100 30.100 29.119 0.981 RESID 47 (H): N 118.200 118.200 119.628 -1.428 RESID 47 (H): HA 4.140 4.140 4.388 -0.248 RESID 47 (H): C 176.300 176.300 177.173 -0.873 RESID 47 (H): CA 59.600 59.600 59.551 0.049 RESID 47 (H): CB 27.900 27.900 30.356 -2.456 RESID 48 (L): N 120.000 120.000 118.857 1.143 RESID 48 (L): HA 3.810 3.810 4.299 -0.489 RESID 48 (L): C 178.500 178.500 178.189 0.311 RESID 48 (L): CA 59.200 59.200 57.641 1.559 RESID 48 (L): CB 42.700 42.700 42.206 0.494 RESID 49 (R): N 115.400 115.400 117.256 -1.856 RESID 49 (R): HA 3.900 3.900 4.079 -0.179 RESID 49 (R): C 177.600 177.600 177.442 0.158 RESID 49 (R): CA 58.700 58.700 57.727 0.973 RESID 49 (R): CB 30.500 30.500 29.629 0.871 RESID 50 (L): N 117.200 117.200 118.280 -1.080 RESID 50 (L): HA 4.200 4.200 4.083 0.117 RESID 50 (L): C 179.000 179.000 178.098 0.902 RESID 50 (L): CA 56.800 56.800 56.845 -0.045 RESID 50 (L): CB 42.700 42.700 42.105 0.595 RESID 51 (L): N 117.800 117.800 115.842 1.958 RESID 51 (L): HA 4.270 4.270 4.341 -0.071 RESID 51 (L): C 178.100 178.100 178.754 -0.654 RESID 51 (L): CA 55.000 55.000 55.957 -0.957 RESID 51 (L): CB 41.200 41.200 42.950 -1.750 RESID 52 (H): N 115.300 115.300 118.393 -3.093 RESID 52 (H): HA 5.360 5.360 4.591 0.769 RESID 52 (H): C 175.000 175.000 174.605 0.395 RESID 52 (H): CA 52.800 52.800 54.993 -2.193 RESID 52 (H): CB 28.900 28.900 28.491 0.409 RESID 53 (A): N 122.100 122.100 122.420 -0.320 RESID 53 (A): HA 4.070 4.070 4.265 -0.195 RESID 53 (A): C 178.300 178.300 176.965 1.335 RESID 53 (A): CA 54.600 54.600 51.925 2.675 RESID 53 (A): CB 18.600 18.600 19.023 -0.423 RESID 54 (A): N 118.200 118.200 119.952 -1.752 RESID 54 (A): HA 4.290 4.290 3.964 0.326 RESID 54 (A): C 177.700 177.700 179.061 -1.361 RESID 54 (A): CA 52.800 52.800 54.139 -1.339 RESID 54 (A): CB 19.000 19.000 18.595 0.406 RESID 55 (Q): N 118.200 118.200 114.422 3.778 RESID 55 (Q): HA 4.380 4.380 4.106 0.274 RESID 55 (Q): C 173.700 173.700 175.451 -1.751 RESID 55 (Q): CA 55.500 55.500 56.156 -0.656 RESID 55 (Q): CB 30.300 30.300 29.725 0.575 RESID 56 (V): N 115.300 115.300 112.931 2.369 RESID 56 (V): HA 4.410 4.410 4.815 -0.405 RESID 56 (V): C 174.500 174.500 174.277 0.223 RESID 56 (V): CA 60.900 60.900 59.477 1.423 RESID 56 (V): CB 33.900 33.900 33.365 0.535 RESID 57 (F): N 122.700 122.700 119.475 3.225 RESID 57 (F): HA 4.830 4.830 5.037 -0.207 RESID 57 (F): CA 55.200 55.200 55.198 0.002 RESID 57 (F): CB 40.000 40.000 40.401 -0.401 RESID 58 (P): HA 4.720 4.720 4.891 -0.171 RESID 58 (P): C 175.700 175.700 176.393 -0.693 RESID 58 (P): CA 62.100 62.100 62.446 -0.346 RESID 58 (P): CB 32.300 32.300 31.231 1.069 RESID 59 (C): N 125.200 125.200 126.465 -1.265 RESID 59 (C): HA 4.420 4.420 4.443 -0.023 RESID 59 (C): C 176.300 176.300 175.993 0.307 RESID 59 (C): CA 60.800 60.800 58.529 2.271 RESID 59 (C): CB 29.500 29.500 27.205 2.295 RESID 60 (K): N 126.400 126.400 128.388 -1.988 RESID 60 (K): HA 4.160 4.160 3.950 0.210 RESID 60 (K): C 176.800 176.800 176.658 0.142 RESID 60 (K): CA 57.100 57.100 58.727 -1.627 RESID 60 (K): CB 32.400 32.400 31.959 0.441 RESID 61 (Y): N 121.900 121.900 115.401 6.499 RESID 61 (Y): HA 4.510 4.510 4.244 0.266 RESID 61 (Y): C 174.300 174.300 176.192 -1.892 RESID 61 (Y): CA 57.700 57.700 58.249 -0.549 RESID 61 (Y): CB 38.000 38.000 38.013 -0.013 RESID 62 (C): N 122.800 122.800 116.150 6.650 RESID 62 (C): HA 5.070 5.070 4.876 0.194 RESID 62 (C): CA 58.200 58.200 54.920 3.280 RESID 62 (C): CB 29.600 29.600 29.237 0.363 RESID 63 (P): HA 4.570 4.570 4.256 0.314 RESID 63 (P): C 176.500 176.500 175.526 0.974 RESID 63 (P): CA 64.100 64.100 63.117 0.983 RESID 63 (P): CB 31.900 31.900 29.694 2.206 RESID 64 (A): N 125.400 125.400 128.171 -2.771 RESID 64 (A): HA 4.030 4.030 4.579 -0.549 RESID 64 (A): C 176.100 176.100 175.676 0.424 RESID 64 (A): CA 53.900 53.900 51.969 1.931 RESID 64 (A): CB 20.200 20.200 20.829 -0.629 RESID 65 (T): N 113.200 113.200 116.954 -3.754 RESID 65 (T): HA 4.440 4.440 4.424 0.016 RESID 65 (T): C 171.400 171.400 173.379 -1.979 RESID 65 (T): CA 61.400 61.400 61.179 0.221 RESID 65 (T): CB 71.600 71.600 69.817 1.783 RESID 66 (F): N 120.900 120.900 121.846 -0.946 RESID 66 (F): HA 4.420 4.420 4.785 -0.365 RESID 66 (F): CA 57.200 57.200 56.468 0.732 RESID 66 (F): CB 42.700 42.700 42.171 0.529 RESID 67 (Y): HA 5.280 5.280 5.108 0.172 RESID 67 (Y): C 174.800 174.800 175.092 -0.292 RESID 67 (Y): CA 57.800 57.800 57.188 0.612 RESID 67 (Y): CB 38.500 38.500 40.243 -1.743 RESID 68 (S): N 112.800 112.800 113.910 -1.110 RESID 68 (S): HA 4.440 4.440 4.576 -0.136 RESID 68 (S): C 172.200 172.200 174.403 -2.203 RESID 68 (S): CA 57.000 57.000 56.529 0.471 RESID 68 (S): CB 66.400 66.400 66.463 -0.063 RESID 69 (S): N 117.800 117.800 119.645 -1.845 RESID 69 (S): HA 3.630 3.630 3.464 0.166 RESID 69 (S): CA 61.900 61.900 62.238 -0.338 RESID 69 (S): CB 60.900 60.900 60.882 0.018 RESID 70 (P): HA 4.260 4.260 4.179 0.081 RESID 70 (P): C 179.000 179.000 178.457 0.543 RESID 70 (P): CA 65.700 65.700 65.285 0.415 RESID 70 (P): CB 31.000 31.000 31.197 -0.197 RESID 71 (G): N 105.000 105.000 106.334 -1.334 RESID 71 (G): C 175.700 175.700 175.720 -0.020 RESID 71 (G): CA 46.700 46.700 46.549 0.151 RESID 72 (L): N 123.600 123.600 122.402 1.198 RESID 72 (L): HA 3.490 3.490 3.854 -0.364 RESID 72 (L): C 177.900 177.900 178.841 -0.941 RESID 72 (L): CA 57.800 57.800 57.491 0.309 RESID 72 (L): CB 40.300 40.300 41.742 -1.442 RESID 73 (T): N 117.100 117.100 114.532 2.568 RESID 73 (T): HA 3.710 3.710 3.985 -0.275 RESID 73 (T): C 176.100 176.100 176.911 -0.811 RESID 73 (T): CA 67.300 67.300 66.870 0.430 RESID 73 (T): CB 68.700 68.700 68.310 0.390 RESID 74 (R): N 120.200 120.200 121.914 -1.714 RESID 74 (R): HA 3.980 3.980 4.024 -0.044 RESID 74 (R): C 178.500 178.500 178.421 0.079 RESID 74 (R): CA 59.600 59.600 59.805 -0.205 RESID 74 (R): CB 30.100 30.100 29.968 0.132 RESID 75 (H): N 118.700 118.700 118.958 -0.258 RESID 75 (H): HA 4.270 4.270 4.470 -0.200 RESID 75 (H): C 176.900 176.900 177.392 -0.492 RESID 75 (H): CA 59.600 59.600 59.513 0.087 RESID 75 (H): CB 28.900 28.900 30.415 -1.515 RESID 76 (I): N 121.600 121.600 120.326 1.274 RESID 76 (I): HA 3.420 3.420 3.939 -0.519 RESID 76 (I): C 177.800 177.800 178.045 -0.245 RESID 76 (I): CA 66.300 66.300 65.261 1.039 RESID 76 (I): CB 38.000 38.000 38.085 -0.085 RESID 77 (N): N 115.900 115.900 118.021 -2.121 RESID 77 (N): HA 4.270 4.270 4.348 -0.078 RESID 77 (N): C 176.400 176.400 176.837 -0.437 RESID 77 (N): CA 55.800 55.800 56.406 -0.606 RESID 77 (N): CB 38.400 38.400 38.636 -0.236 RESID 78 (K): N 116.200 116.200 118.299 -2.099 RESID 78 (K): HA 4.170 4.170 4.194 -0.024 RESID 78 (K): C 178.400 178.400 177.478 0.922 RESID 78 (K): CA 58.100 58.100 58.544 -0.445 RESID 78 (K): CB 34.000 34.000 33.056 0.944 RESID 79 (C): N 113.900 113.900 116.574 -2.674 RESID 79 (C): HA 4.090 4.090 4.306 -0.216 RESID 79 (C): C 174.200 174.200 174.628 -0.428 RESID 79 (C): CA 60.700 60.700 58.900 1.800 RESID 79 (C): CB 28.000 28.000 29.186 -1.186 RESID 80 (H): N 117.000 117.000 117.589 -0.589 RESID 80 (H): HA 5.280 5.280 4.886 0.394 RESID 80 (H): CA 51.700 51.700 53.637 -1.937 RESID 80 (H): CB 28.700 28.700 30.802 -2.102 RESID 81 (P): HA 4.320 4.320 4.520 -0.200 RESID 81 (P): C 178.100 178.100 176.447 1.653 RESID 81 (P): CA 64.700 64.700 62.768 1.932 RESID 81 (P): CB 31.500 31.500 30.672 0.828 RESID 82 (S): N 114.100 114.100 118.959 -4.859 RESID 82 (S): HA 4.340 4.340 4.130 0.210 RESID 82 (S): C 174.900 174.900 174.951 -0.051 RESID 82 (S): CA 59.000 59.000 59.361 -0.361 RESID 82 (S): CB 63.300 63.300 62.048 1.252 RESID 83 (E): N 120.600 120.600 120.052 0.548 RESID 83 (E): HA 4.230 4.230 4.037 0.193 RESID 83 (E): C 176.300 176.300 176.457 -0.157 RESID 83 (E): CA 56.100 56.100 57.262 -1.162 RESID 83 (E): CB 29.400 29.400 29.483 -0.083 RESID 84 (N): N 119.100 119.100 118.611 0.489 RESID 84 (N): HA 4.710 4.710 4.716 -0.006 RESID 84 (N): C 174.100 174.100 175.126 -1.026 RESID 84 (N): CA 53.200 53.200 52.938 0.262 RESID 84 (N): CB 39.000 39.000 37.448 1.552 N HA C CA CB H RESID 12 (G): -0.131 ----- 0.778 0.400 ----- ----- RESID 13 (D): -2.224 -0.174 0.795 0.769 -0.874 ----- RESID 14 (G): -0.735 ----- 0.434 0.814 ----- ----- RESID 15 (E): -3.312 -0.106 0.530 0.718 -0.397 ----- RESID 16 (G): 0.545 ----- 0.549 0.465 ----- ----- RESID 17 (A): -0.135 -0.156 0.633 0.572 -0.530 ----- RESID 18 (G): -2.495 ----- 0.326 0.660 ----- ----- RESID 19 (V): 0.844 -0.180 0.512 0.957 -0.150 ----- RESID 20 (L): 2.563 -0.878 1.543 1.153 -1.975 ----- RESID 21 (G): 0.352 ----- 0.862 1.159 ----- ----- RESID 22 (L): -1.761 -0.704 0.645 1.051 -1.095 ----- RESID 23 (S): 0.948 -0.183 1.167 0.362 -0.828 ----- RESID 24 (A): 1.422 0.115 1.253 0.206 0.975 ----- RESID 25 (S): -1.317 -0.210 -0.012 0.337 -0.326 ----- RESID 26 (A): 1.055 -0.112 0.754 1.030 -0.164 ----- RESID 27 (E): -0.601 -0.200 -0.104 -0.044 1.249 ----- RESID 28 (C): -2.076 0.082 -0.910 0.784 -1.948 ----- RESID 29 (H): 3.193 -0.163 0.709 -0.145 2.730 ----- RESID 30 (L): -1.093 0.131 1.395 0.093 0.152 ----- RESID 31 (C): 1.672 0.205 -121.561 -0.113 2.844 ----- RESID 32 (P): ----- 0.136 -0.145 -0.803 0.931 ----- RESID 33 (V): 7.751 -0.307 1.741 2.761 -0.047 ----- RESID 34 (C): -0.672 0.365 1.656 1.700 2.871 ----- RESID 35 (G): 2.838 ----- -0.612 -0.196 ----- ----- RESID 36 (E): -0.612 -0.135 -0.762 2.868 -0.507 ----- RESID 37 (S): -3.299 0.408 -0.303 -1.074 1.810 ----- RESID 38 (F): -2.775 -0.122 ----- 0.620 1.946 ----- RESID 39 (A): ----- 0.400 -0.473 -1.275 0.169 ----- RESID 40 (S): -3.520 -0.196 -1.478 -0.665 0.351 ----- RESID 41 (K): 0.639 -0.680 0.581 -0.266 -0.039 ----- RESID 42 (G): -1.549 ----- 0.767 0.104 ----- ----- RESID 43 (A): 1.073 0.016 1.009 0.903 0.886 ----- RESID 44 (Q): 3.270 -1.218 -0.257 0.950 -1.266 ----- RESID 45 (E): 1.634 -0.308 0.230 1.626 0.367 ----- RESID 46 (R): 0.944 -0.146 -0.462 0.665 0.981 ----- RESID 47 (H): -1.428 -0.248 -0.873 0.049 -2.456 ----- RESID 48 (L): 1.143 -0.489 0.311 1.559 0.494 ----- RESID 49 (R): -1.856 -0.179 0.158 0.973 0.871 ----- RESID 50 (L): -1.080 0.117 0.902 -0.045 0.595 ----- RESID 51 (L): 1.958 -0.071 -0.654 -0.957 -1.750 ----- RESID 52 (H): -3.093 0.769 0.395 -2.193 0.409 ----- RESID 53 (A): -0.320 -0.195 1.335 2.675 -0.423 ----- RESID 54 (A): -1.752 0.326 -1.361 -1.339 0.406 ----- RESID 55 (Q): 3.778 0.274 -1.751 -0.656 0.575 ----- RESID 56 (V): 2.369 -0.405 0.223 1.423 0.535 ----- RESID 57 (F): 3.225 -0.207 ----- 0.002 -0.401 ----- RESID 58 (P): ----- -0.171 -0.693 -0.346 1.069 ----- RESID 59 (C): -1.265 -0.023 0.307 2.271 2.295 ----- RESID 60 (K): -1.988 0.210 0.142 -1.627 0.441 ----- RESID 61 (Y): 6.499 0.266 -1.892 -0.549 -0.013 ----- RESID 62 (C): 6.650 0.194 ----- 3.280 0.363 ----- RESID 63 (P): ----- 0.314 0.974 0.983 2.206 ----- RESID 64 (A): -2.771 -0.549 0.424 1.931 -0.629 ----- RESID 65 (T): -3.754 0.016 -1.979 0.221 1.783 ----- RESID 66 (F): -0.946 -0.365 ----- 0.732 0.529 ----- RESID 67 (Y): ----- 0.172 -0.292 0.612 -1.743 ----- RESID 68 (S): -1.110 -0.136 -2.203 0.471 -0.063 ----- RESID 69 (S): -1.845 0.166 ----- -0.338 0.018 ----- RESID 70 (P): ----- 0.081 0.543 0.415 -0.197 ----- RESID 71 (G): -1.334 ----- -0.020 0.151 ----- ----- RESID 72 (L): 1.198 -0.364 -0.941 0.309 -1.442 ----- RESID 73 (T): 2.568 -0.275 -0.811 0.430 0.390 ----- RESID 74 (R): -1.714 -0.044 0.079 -0.205 0.132 ----- RESID 75 (H): -0.258 -0.200 -0.492 0.087 -1.515 ----- RESID 76 (I): 1.274 -0.519 -0.245 1.039 -0.085 ----- RESID 77 (N): -2.121 -0.078 -0.437 -0.606 -0.236 ----- RESID 78 (K): -2.099 -0.024 0.922 -0.445 0.944 ----- RESID 79 (C): -2.674 -0.216 -0.428 1.800 -1.186 ----- RESID 80 (H): -0.589 0.394 ----- -1.937 -2.102 ----- RESID 81 (P): ----- -0.200 1.653 1.932 0.828 ----- RESID 82 (S): -4.859 0.210 -0.051 -0.361 1.252 ----- RESID 83 (E): 0.548 0.193 -0.157 -1.162 -0.083 ----- RESID 84 (N): 0.489 -0.006 -1.026 0.262 1.552 ----- DATA CS_STAT_INFO N RMS: 2.478 ppm Count: 66 Average Difference: 0.072 +/- 2.496 ppm DATA CS_STAT_INFO HA RMS: 0.328 ppm Count: 74 Average Difference: 0.073 +/- 0.322 ppm DATA CS_STAT_INFO C RMS: 14.770 ppm Count: 68 Average Difference: 1.685 +/- 14.783 ppm DATA CS_STAT_INFO CA RMS: 1.150 ppm Count: 74 Average Difference: -0.414 +/- 1.080 ppm DATA CS_STAT_INFO CB RMS: 1.205 ppm Count: 66 Average Difference: -0.164 +/- 1.203 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 11 (M): HA 4.440 4.440 4.693 -0.253 RESID 11 (M): C 176.600 176.600 175.604 0.996 RESID 11 (M): CA 55.600 55.600 54.948 0.652 RESID 11 (M): CB 32.700 32.700 33.385 -0.685 RESID 12 (G): N 110.000 110.000 110.436 -0.436 RESID 12 (G): C 173.900 173.900 172.890 1.010 RESID 12 (G): CA 45.300 45.300 45.796 -0.496 RESID 13 (D): N 120.500 120.500 121.514 -1.014 RESID 13 (D): HA 4.640 4.640 4.615 0.025 RESID 13 (D): C 176.900 176.900 176.614 0.286 RESID 13 (D): CA 54.500 54.500 54.283 0.216 RESID 13 (D): CB 41.400 41.400 41.836 -0.436 RESID 14 (G): N 109.300 109.300 113.046 -3.746 RESID 14 (G): C 174.500 174.500 174.266 0.234 RESID 14 (G): CA 45.500 45.500 44.821 0.679 RESID 15 (E): N 120.600 120.600 122.213 -1.613 RESID 15 (E): HA 4.280 4.280 4.301 -0.021 RESID 15 (E): C 177.200 177.200 176.831 0.369 RESID 15 (E): CA 56.800 56.800 56.671 0.129 RESID 15 (E): CB 30.100 30.100 30.379 -0.279 RESID 16 (G): N 109.900 109.900 111.318 -1.418 RESID 16 (G): C 174.100 174.100 172.940 1.160 RESID 16 (G): CA 45.500 45.500 44.564 0.936 RESID 17 (A): N 123.500 123.500 121.778 1.722 RESID 17 (A): HA 4.300 4.300 4.453 -0.153 RESID 17 (A): C 178.300 178.300 176.093 2.207 RESID 17 (A): CA 52.800 52.800 52.020 0.780 RESID 17 (A): CB 19.300 19.300 19.846 -0.547 RESID 18 (G): N 108.000 108.000 109.439 -1.439 RESID 18 (G): C 174.400 174.400 173.569 0.831 RESID 18 (G): CA 45.400 45.400 44.828 0.573 RESID 19 (V): N 119.100 119.100 116.956 2.144 RESID 19 (V): HA 4.090 4.090 4.184 -0.094 RESID 19 (V): C 176.400 176.400 176.792 -0.392 RESID 19 (V): CA 62.500 62.500 60.996 1.504 RESID 19 (V): CB 32.500 32.500 32.260 0.240 RESID 20 (L): N 125.100 125.100 121.349 3.751 RESID 20 (L): HA 4.330 4.330 4.317 0.013 RESID 20 (L): C 177.900 177.900 177.325 0.575 RESID 20 (L): CA 55.400 55.400 55.066 0.334 RESID 20 (L): CB 42.200 42.200 40.989 1.211 RESID 21 (G): N 109.300 109.300 113.191 -3.891 RESID 21 (G): C 174.200 174.200 174.161 0.039 RESID 21 (G): CA 45.400 45.400 45.014 0.386 RESID 22 (L): N 121.600 121.600 123.267 -1.667 RESID 22 (L): HA 4.370 4.370 4.244 0.126 RESID 22 (L): C 177.600 177.600 177.461 0.139 RESID 22 (L): CA 55.200 55.200 56.419 -1.218 RESID 22 (L): CB 42.500 42.500 42.604 -0.104 RESID 23 (S): N 116.500 116.500 114.414 2.086 RESID 23 (S): HA 4.440 4.440 4.472 -0.032 RESID 23 (S): C 174.300 174.300 174.662 -0.362 RESID 23 (S): CA 58.300 58.300 57.615 0.685 RESID 23 (S): CB 63.800 63.800 62.430 1.370 RESID 24 (A): N 126.000 126.000 127.624 -1.624 RESID 24 (A): HA 4.350 4.350 4.263 0.087 RESID 24 (A): C 177.700 177.700 177.796 -0.096 RESID 24 (A): CA 52.700 52.700 53.408 -0.708 RESID 24 (A): CB 19.400 19.400 19.254 0.146 RESID 25 (S): N 114.700 114.700 114.475 0.225 RESID 25 (S): HA 4.430 4.430 4.315 0.115 RESID 25 (S): C 174.200 174.200 173.371 0.829 RESID 25 (S): CA 58.200 58.200 58.824 -0.624 RESID 25 (S): CB 63.900 63.900 62.454 1.446 RESID 26 (A): N 125.900 125.900 127.207 -1.307 RESID 26 (A): HA 4.340 4.340 4.757 -0.417 RESID 26 (A): C 177.400 177.400 176.477 0.923 RESID 26 (A): CA 52.500 52.500 51.130 1.369 RESID 26 (A): CB 19.400 19.400 21.268 -1.868 RESID 27 (E): N 120.100 120.100 119.078 1.022 RESID 27 (E): HA 4.240 4.240 4.573 -0.333 RESID 27 (E): C 175.400 175.400 176.580 -1.180 RESID 27 (E): CA 56.200 56.200 57.105 -0.905 RESID 27 (E): CB 30.700 30.700 31.428 -0.728 RESID 28 (C): N 119.400 119.400 115.621 3.779 RESID 28 (C): HA 4.590 4.590 4.603 -0.013 RESID 28 (C): C 173.000 173.000 174.407 -1.407 RESID 28 (C): CA 57.900 57.900 59.459 -1.559 RESID 28 (C): CB 28.700 28.700 30.648 -1.948 RESID 29 (H): N 124.500 124.500 120.551 3.949 RESID 29 (H): HA 4.640 4.640 4.619 0.021 RESID 29 (H): C 174.700 174.700 173.645 1.055 RESID 29 (H): CA 55.300 55.300 56.657 -1.357 RESID 29 (H): CB 32.400 32.400 29.598 2.802 RESID 30 (L): N 123.900 123.900 123.898 0.002 RESID 30 (L): HA 5.070 5.070 5.222 -0.152 RESID 30 (L): C 178.500 178.500 176.831 1.669 RESID 30 (L): CA 53.800 53.800 52.701 1.099 RESID 30 (L): CB 43.700 43.700 44.280 -0.580 RESID 31 (C): N 126.700 126.700 126.129 0.571 RESID 31 (C): HA 4.810 4.810 4.615 0.195 RESID 31 (C): C 53.800 53.800 175.460 -121.660 RESID 31 (C): CA 57.100 57.100 57.341 -0.241 RESID 31 (C): CB 30.300 30.300 27.150 3.150 RESID 32 (P): HA 4.460 4.460 4.175 0.285 RESID 32 (P): C 176.000 176.000 176.422 -0.422 RESID 32 (P): CA 64.000 64.000 64.933 -0.933 RESID 32 (P): CB 32.200 32.200 31.544 0.656 RESID 33 (V): N 122.000 122.000 113.572 8.428 RESID 33 (V): HA 3.810 3.810 3.863 -0.053 RESID 33 (V): C 176.700 176.700 175.417 1.283 RESID 33 (V): CA 64.800 64.800 62.544 2.256 RESID 33 (V): CB 32.700 32.700 32.068 0.632 RESID 34 (C): N 117.100 117.100 116.872 0.228 RESID 34 (C): HA 5.170 5.170 4.759 0.411 RESID 34 (C): C 176.800 176.800 174.797 2.003 RESID 34 (C): CA 58.500 58.500 57.148 1.352 RESID 34 (C): CB 32.700 32.700 29.770 2.930 RESID 35 (G): N 112.500 112.500 109.931 2.569 RESID 35 (G): C 173.200 173.200 173.678 -0.478 RESID 35 (G): CA 46.400 46.400 46.594 -0.194 RESID 36 (E): N 122.500 122.500 124.595 -2.095 RESID 36 (E): HA 3.990 3.990 4.286 -0.296 RESID 36 (E): C 173.800 173.800 174.739 -0.939 RESID 36 (E): CA 57.900 57.900 54.939 2.961 RESID 36 (E): CB 30.500 30.500 32.374 -1.874 RESID 37 (S): N 116.300 116.300 121.000 -4.700 RESID 37 (S): HA 4.820 4.820 4.321 0.499 RESID 37 (S): C 173.300 173.300 173.773 -0.473 RESID 37 (S): CA 57.200 57.200 59.456 -2.256 RESID 37 (S): CB 65.300 65.300 63.043 2.257 RESID 38 (F): N 120.000 120.000 123.761 -3.761 RESID 38 (F): HA 4.650 4.650 4.771 -0.121 RESID 38 (F): CA 57.400 57.400 56.844 0.556 RESID 38 (F): CB 44.000 44.000 42.643 1.357 RESID 39 (A): HA 4.590 4.590 4.382 0.208 RESID 39 (A): C 176.700 176.700 176.629 0.071 RESID 39 (A): CA 52.700 52.700 53.544 -0.844 RESID 39 (A): CB 19.400 19.400 19.465 -0.066 RESID 40 (S): N 107.500 107.500 112.322 -4.822 RESID 40 (S): HA 4.560 4.560 4.515 0.045 RESID 40 (S): C 173.400 173.400 175.168 -1.768 RESID 40 (S): CA 56.100 56.100 57.278 -1.178 RESID 40 (S): CB 66.400 66.400 65.392 1.008 RESID 41 (K): N 124.400 124.400 125.389 -0.989 RESID 41 (K): HA 3.440 3.440 3.566 -0.126 RESID 41 (K): C 178.600 178.600 178.613 -0.013 RESID 41 (K): CA 58.200 58.200 59.129 -0.929 RESID 41 (K): CB 32.100 32.100 32.275 -0.175 RESID 42 (G): N 105.900 105.900 106.548 -0.648 RESID 42 (G): C 176.700 176.700 175.934 0.766 RESID 42 (G): CA 46.900 46.900 46.427 0.473 RESID 43 (A): N 123.500 123.500 123.424 0.076 RESID 43 (A): HA 4.050 4.050 3.973 0.077 RESID 43 (A): C 179.700 179.700 178.787 0.913 RESID 43 (A): CA 54.700 54.700 54.271 0.429 RESID 43 (A): CB 18.800 18.800 18.212 0.588 RESID 44 (Q): N 121.800 121.800 118.553 3.247 RESID 44 (Q): HA 2.600 2.600 3.422 -0.822 RESID 44 (Q): C 177.500 177.500 177.957 -0.457 RESID 44 (Q): CA 59.400 59.400 58.666 0.734 RESID 44 (Q): CB 27.600 27.600 28.477 -0.877 RESID 45 (E): N 120.200 120.200 118.628 1.572 RESID 45 (E): HA 3.770 3.770 4.000 -0.230 RESID 45 (E): C 179.000 179.000 178.692 0.308 RESID 45 (E): CA 59.900 59.900 58.849 1.051 RESID 45 (E): CB 29.400 29.400 29.449 -0.049 RESID 46 (R): N 119.900 119.900 118.008 1.892 RESID 46 (R): HA 3.900 3.900 4.015 -0.115 RESID 46 (R): C 177.800 177.800 178.341 -0.541 RESID 46 (R): CA 59.600 59.600 59.045 0.555 RESID 46 (R): CB 30.100 30.100 29.510 0.590 RESID 47 (H): N 118.200 118.200 119.930 -1.730 RESID 47 (H): HA 4.140 4.140 4.389 -0.249 RESID 47 (H): C 176.300 176.300 177.156 -0.856 RESID 47 (H): CA 59.600 59.600 59.663 -0.063 RESID 47 (H): CB 27.900 27.900 30.668 -2.768 RESID 48 (L): N 120.000 120.000 118.645 1.355 RESID 48 (L): HA 3.810 3.810 4.170 -0.360 RESID 48 (L): C 178.500 178.500 178.855 -0.355 RESID 48 (L): CA 59.200 59.200 57.802 1.398 RESID 48 (L): CB 42.700 42.700 41.925 0.775 RESID 49 (R): N 115.400 115.400 118.442 -3.042 RESID 49 (R): HA 3.900 3.900 4.135 -0.235 RESID 49 (R): C 177.600 177.600 178.033 -0.433 RESID 49 (R): CA 58.700 58.700 58.868 -0.168 RESID 49 (R): CB 30.500 30.500 30.709 -0.209 RESID 50 (L): N 117.200 117.200 117.315 -0.115 RESID 50 (L): HA 4.200 4.200 4.303 -0.103 RESID 50 (L): C 179.000 179.000 178.467 0.533 RESID 50 (L): CA 56.800 56.800 56.673 0.127 RESID 50 (L): CB 42.700 42.700 42.691 0.009 RESID 51 (L): N 117.800 117.800 116.392 1.408 RESID 51 (L): HA 4.270 4.270 4.189 0.081 RESID 51 (L): C 178.100 178.100 177.598 0.502 RESID 51 (L): CA 55.000 55.000 55.462 -0.462 RESID 51 (L): CB 41.200 41.200 42.519 -1.319 RESID 52 (H): N 115.300 115.300 116.052 -0.752 RESID 52 (H): HA 5.360 5.360 4.633 0.727 RESID 52 (H): C 175.000 175.000 173.969 1.031 RESID 52 (H): CA 52.800 52.800 55.072 -2.272 RESID 52 (H): CB 28.900 28.900 31.074 -2.174 RESID 53 (A): N 122.100 122.100 123.172 -1.072 RESID 53 (A): HA 4.070 4.070 4.414 -0.344 RESID 53 (A): C 178.300 178.300 176.334 1.966 RESID 53 (A): CA 54.600 54.600 52.900 1.700 RESID 53 (A): CB 18.600 18.600 17.229 1.371 RESID 54 (A): N 118.200 118.200 125.827 -7.627 RESID 54 (A): HA 4.290 4.290 4.185 0.105 RESID 54 (A): C 177.700 177.700 178.039 -0.339 RESID 54 (A): CA 52.800 52.800 52.938 -0.138 RESID 54 (A): CB 19.000 19.000 19.552 -0.551 RESID 55 (Q): N 118.200 118.200 118.030 0.170 RESID 55 (Q): HA 4.380 4.380 4.330 0.050 RESID 55 (Q): C 173.700 173.700 174.919 -1.219 RESID 55 (Q): CA 55.500 55.500 55.085 0.415 RESID 55 (Q): CB 30.300 30.300 29.717 0.583 RESID 56 (V): N 115.300 115.300 113.868 1.432 RESID 56 (V): HA 4.410 4.410 4.601 -0.191 RESID 56 (V): C 174.500 174.500 173.897 0.603 RESID 56 (V): CA 60.900 60.900 59.667 1.233 RESID 56 (V): CB 33.900 33.900 32.862 1.038 RESID 57 (F): N 122.700 122.700 121.389 1.311 RESID 57 (F): HA 4.830 4.830 4.992 -0.162 RESID 57 (F): CA 55.200 55.200 54.863 0.337 RESID 57 (F): CB 40.000 40.000 40.286 -0.286 RESID 58 (P): HA 4.720 4.720 4.860 -0.140 RESID 58 (P): C 175.700 175.700 176.554 -0.854 RESID 58 (P): CA 62.100 62.100 62.216 -0.116 RESID 58 (P): CB 32.300 32.300 31.054 1.246 RESID 59 (C): N 125.200 125.200 127.074 -1.874 RESID 59 (C): HA 4.420 4.420 4.440 -0.020 RESID 59 (C): C 176.300 176.300 176.518 -0.218 RESID 59 (C): CA 60.800 60.800 58.831 1.969 RESID 59 (C): CB 29.500 29.500 28.144 1.356 RESID 60 (K): N 126.400 126.400 128.615 -2.215 RESID 60 (K): HA 4.160 4.160 3.856 0.304 RESID 60 (K): C 176.800 176.800 176.115 0.685 RESID 60 (K): CA 57.100 57.100 58.912 -1.812 RESID 60 (K): CB 32.400 32.400 31.470 0.930 RESID 61 (Y): N 121.900 121.900 116.795 5.105 RESID 61 (Y): HA 4.510 4.510 4.373 0.137 RESID 61 (Y): C 174.300 174.300 175.738 -1.438 RESID 61 (Y): CA 57.700 57.700 57.412 0.288 RESID 61 (Y): CB 38.000 38.000 38.207 -0.207 RESID 62 (C): N 122.800 122.800 116.341 6.459 RESID 62 (C): HA 5.070 5.070 4.917 0.153 RESID 62 (C): CA 58.200 58.200 55.373 2.827 RESID 62 (C): CB 29.600 29.600 29.005 0.596 RESID 63 (P): HA 4.570 4.570 4.261 0.309 RESID 63 (P): C 176.500 176.500 176.920 -0.420 RESID 63 (P): CA 64.100 64.100 63.395 0.705 RESID 63 (P): CB 31.900 31.900 31.802 0.098 RESID 64 (A): N 125.400 125.400 124.482 0.918 RESID 64 (A): HA 4.030 4.030 4.013 0.017 RESID 64 (A): C 176.100 176.100 175.927 0.173 RESID 64 (A): CA 53.900 53.900 51.883 2.017 RESID 64 (A): CB 20.200 20.200 18.163 2.037 RESID 65 (T): N 113.200 113.200 119.651 -6.451 RESID 65 (T): HA 4.440 4.440 4.279 0.161 RESID 65 (T): C 171.400 171.400 173.686 -2.286 RESID 65 (T): CA 61.400 61.400 62.272 -0.872 RESID 65 (T): CB 71.600 71.600 69.006 2.594 RESID 66 (F): N 120.900 120.900 126.079 -5.179 RESID 66 (F): HA 4.420 4.420 4.489 -0.069 RESID 66 (F): CA 57.200 57.200 56.972 0.228 RESID 66 (F): CB 42.700 42.700 40.932 1.768 RESID 67 (Y): HA 5.280 5.280 5.042 0.238 RESID 67 (Y): C 174.800 174.800 175.357 -0.557 RESID 67 (Y): CA 57.800 57.800 57.105 0.695 RESID 67 (Y): CB 38.500 38.500 38.883 -0.383 RESID 68 (S): N 112.800 112.800 114.926 -2.126 RESID 68 (S): HA 4.440 4.440 4.659 -0.219 RESID 68 (S): C 172.200 172.200 174.019 -1.819 RESID 68 (S): CA 57.000 57.000 56.741 0.259 RESID 68 (S): CB 66.400 66.400 66.547 -0.147 RESID 69 (S): N 117.800 117.800 118.711 -0.911 RESID 69 (S): HA 3.630 3.630 3.599 0.031 RESID 69 (S): CA 61.900 61.900 61.980 -0.080 RESID 69 (S): CB 60.900 60.900 61.074 -0.174 RESID 70 (P): HA 4.260 4.260 4.128 0.132 RESID 70 (P): C 179.000 179.000 178.556 0.444 RESID 70 (P): CA 65.700 65.700 65.614 0.086 RESID 70 (P): CB 31.000 31.000 31.191 -0.191 RESID 71 (G): N 105.000 105.000 105.988 -0.988 RESID 71 (G): C 175.700 175.700 175.686 0.014 RESID 71 (G): CA 46.700 46.700 46.397 0.303 RESID 72 (L): N 123.600 123.600 122.397 1.203 RESID 72 (L): HA 3.490 3.490 3.976 -0.486 RESID 72 (L): C 177.900 177.900 178.869 -0.969 RESID 72 (L): CA 57.800 57.800 57.540 0.260 RESID 72 (L): CB 40.300 40.300 41.788 -1.488 RESID 73 (T): N 117.100 117.100 114.174 2.926 RESID 73 (T): HA 3.710 3.710 4.012 -0.302 RESID 73 (T): C 176.100 176.100 176.508 -0.408 RESID 73 (T): CA 67.300 67.300 66.689 0.611 RESID 73 (T): CB 68.700 68.700 68.423 0.277 RESID 74 (R): N 120.200 120.200 122.439 -2.239 RESID 74 (R): HA 3.980 3.980 3.907 0.073 RESID 74 (R): C 178.500 178.500 178.162 0.338 RESID 74 (R): CA 59.600 59.600 59.992 -0.392 RESID 74 (R): CB 30.100 30.100 29.895 0.205 RESID 75 (H): N 118.700 118.700 118.024 0.676 RESID 75 (H): HA 4.270 4.270 4.423 -0.153 RESID 75 (H): C 176.900 176.900 177.904 -1.004 RESID 75 (H): CA 59.600 59.600 59.292 0.308 RESID 75 (H): CB 28.900 28.900 30.172 -1.272 RESID 76 (I): N 121.600 121.600 121.075 0.525 RESID 76 (I): HA 3.420 3.420 3.981 -0.561 RESID 76 (I): C 177.800 177.800 178.323 -0.523 RESID 76 (I): CA 66.300 66.300 65.191 1.109 RESID 76 (I): CB 38.000 38.000 38.163 -0.164 RESID 77 (N): N 115.900 115.900 117.467 -1.567 RESID 77 (N): HA 4.270 4.270 4.505 -0.235 RESID 77 (N): C 176.400 176.400 176.586 -0.186 RESID 77 (N): CA 55.800 55.800 55.368 0.432 RESID 77 (N): CB 38.400 38.400 38.620 -0.220 RESID 78 (K): N 116.200 116.200 119.781 -3.581 RESID 78 (K): HA 4.170 4.170 4.270 -0.100 RESID 78 (K): C 178.400 178.400 176.531 1.869 RESID 78 (K): CA 58.100 58.100 58.076 0.024 RESID 78 (K): CB 34.000 34.000 33.263 0.737 RESID 79 (C): N 113.900 113.900 116.097 -2.197 RESID 79 (C): HA 4.090 4.090 4.433 -0.343 RESID 79 (C): C 174.200 174.200 173.786 0.414 RESID 79 (C): CA 60.700 60.700 58.964 1.736 RESID 79 (C): CB 28.000 28.000 29.255 -1.255 RESID 80 (H): N 117.000 117.000 119.593 -2.593 RESID 80 (H): HA 5.280 5.280 4.876 0.404 RESID 80 (H): CA 51.700 51.700 53.768 -2.068 RESID 80 (H): CB 28.700 28.700 31.178 -2.478 RESID 81 (P): HA 4.320 4.320 5.006 -0.686 RESID 81 (P): C 178.100 178.100 177.762 0.338 RESID 81 (P): CA 64.700 64.700 62.538 2.162 RESID 81 (P): CB 31.500 31.500 33.275 -1.774 RESID 82 (S): N 114.100 114.100 112.494 1.606 RESID 82 (S): HA 4.340 4.340 4.210 0.130 RESID 82 (S): C 174.900 174.900 173.827 1.073 RESID 82 (S): CA 59.000 59.000 59.468 -0.468 RESID 82 (S): CB 63.300 63.300 62.960 0.340 RESID 83 (E): N 120.600 120.600 119.536 1.064 RESID 83 (E): HA 4.230 4.230 4.722 -0.492 RESID 83 (E): C 176.300 176.300 175.934 0.366 RESID 83 (E): CA 56.100 56.100 55.404 0.696 RESID 83 (E): CB 29.400 29.400 29.812 -0.412 RESID 84 (N): N 119.100 119.100 118.470 0.630 RESID 84 (N): HA 4.710 4.710 4.716 -0.006 RESID 84 (N): C 174.100 174.100 175.307 -1.207 RESID 84 (N): CA 53.200 53.200 54.373 -1.173 RESID 84 (N): CB 39.000 39.000 38.914 0.086 N HA C CA CB H RESID 12 (G): -0.436 ----- 1.010 -0.496 ----- ----- RESID 13 (D): -1.014 0.025 0.286 0.216 -0.436 ----- RESID 14 (G): -3.746 ----- 0.234 0.679 ----- ----- RESID 15 (E): -1.613 -0.021 0.369 0.129 -0.279 ----- RESID 16 (G): -1.418 ----- 1.160 0.936 ----- ----- RESID 17 (A): 1.722 -0.153 2.207 0.780 -0.547 ----- RESID 18 (G): -1.439 ----- 0.831 0.573 ----- ----- RESID 19 (V): 2.144 -0.094 -0.392 1.504 0.240 ----- RESID 20 (L): 3.751 0.013 0.575 0.334 1.211 ----- RESID 21 (G): -3.891 ----- 0.039 0.386 ----- ----- RESID 22 (L): -1.667 0.126 0.139 -1.218 -0.104 ----- RESID 23 (S): 2.086 -0.032 -0.362 0.685 1.370 ----- RESID 24 (A): -1.624 0.087 -0.096 -0.708 0.146 ----- RESID 25 (S): 0.225 0.115 0.829 -0.624 1.446 ----- RESID 26 (A): -1.307 -0.417 0.923 1.369 -1.868 ----- RESID 27 (E): 1.022 -0.333 -1.180 -0.905 -0.728 ----- RESID 28 (C): 3.779 -0.013 -1.407 -1.559 -1.948 ----- RESID 29 (H): 3.949 0.021 1.055 -1.357 2.802 ----- RESID 30 (L): 0.002 -0.152 1.669 1.099 -0.580 ----- RESID 31 (C): 0.571 0.195 -121.660 -0.241 3.150 ----- RESID 32 (P): ----- 0.285 -0.422 -0.933 0.656 ----- RESID 33 (V): 8.428 -0.053 1.283 2.256 0.632 ----- RESID 34 (C): 0.228 0.411 2.003 1.352 2.930 ----- RESID 35 (G): 2.569 ----- -0.478 -0.194 ----- ----- RESID 36 (E): -2.095 -0.296 -0.939 2.961 -1.874 ----- RESID 37 (S): -4.700 0.499 -0.473 -2.256 2.257 ----- RESID 38 (F): -3.761 -0.121 ----- 0.556 1.357 ----- RESID 39 (A): ----- 0.208 0.071 -0.844 -0.066 ----- RESID 40 (S): -4.822 0.045 -1.768 -1.178 1.008 ----- RESID 41 (K): -0.989 -0.126 -0.013 -0.929 -0.175 ----- RESID 42 (G): -0.648 ----- 0.766 0.473 ----- ----- RESID 43 (A): 0.076 0.077 0.913 0.429 0.588 ----- RESID 44 (Q): 3.247 -0.822 -0.457 0.734 -0.877 ----- RESID 45 (E): 1.572 -0.230 0.308 1.051 -0.049 ----- RESID 46 (R): 1.892 -0.115 -0.541 0.555 0.590 ----- RESID 47 (H): -1.730 -0.249 -0.856 -0.063 -2.768 ----- RESID 48 (L): 1.355 -0.360 -0.355 1.398 0.775 ----- RESID 49 (R): -3.042 -0.235 -0.433 -0.168 -0.209 ----- RESID 50 (L): -0.115 -0.103 0.533 0.127 0.009 ----- RESID 51 (L): 1.408 0.081 0.502 -0.462 -1.319 ----- RESID 52 (H): -0.752 0.727 1.031 -2.272 -2.174 ----- RESID 53 (A): -1.072 -0.344 1.966 1.700 1.371 ----- RESID 54 (A): -7.627 0.105 -0.339 -0.138 -0.551 ----- RESID 55 (Q): 0.170 0.050 -1.219 0.415 0.583 ----- RESID 56 (V): 1.432 -0.191 0.603 1.233 1.038 ----- RESID 57 (F): 1.311 -0.162 ----- 0.337 -0.286 ----- RESID 58 (P): ----- -0.140 -0.854 -0.116 1.246 ----- RESID 59 (C): -1.874 -0.020 -0.218 1.969 1.356 ----- RESID 60 (K): -2.215 0.304 0.685 -1.812 0.930 ----- RESID 61 (Y): 5.105 0.137 -1.438 0.288 -0.207 ----- RESID 62 (C): 6.459 0.153 ----- 2.827 0.596 ----- RESID 63 (P): ----- 0.309 -0.420 0.705 0.098 ----- RESID 64 (A): 0.918 0.017 0.173 2.017 2.037 ----- RESID 65 (T): -6.451 0.161 -2.286 -0.872 2.594 ----- RESID 66 (F): -5.179 -0.069 ----- 0.228 1.768 ----- RESID 67 (Y): ----- 0.238 -0.557 0.695 -0.383 ----- RESID 68 (S): -2.126 -0.219 -1.819 0.259 -0.147 ----- RESID 69 (S): -0.911 0.031 ----- -0.080 -0.174 ----- RESID 70 (P): ----- 0.132 0.444 0.086 -0.191 ----- RESID 71 (G): -0.988 ----- 0.014 0.303 ----- ----- RESID 72 (L): 1.203 -0.486 -0.969 0.260 -1.488 ----- RESID 73 (T): 2.926 -0.302 -0.408 0.611 0.277 ----- RESID 74 (R): -2.239 0.073 0.338 -0.392 0.205 ----- RESID 75 (H): 0.676 -0.153 -1.004 0.308 -1.272 ----- RESID 76 (I): 0.525 -0.561 -0.523 1.109 -0.164 ----- RESID 77 (N): -1.567 -0.235 -0.186 0.432 -0.220 ----- RESID 78 (K): -3.581 -0.100 1.869 0.024 0.737 ----- RESID 79 (C): -2.197 -0.343 0.414 1.736 -1.255 ----- RESID 80 (H): -2.593 0.404 ----- -2.068 -2.478 ----- RESID 81 (P): ----- -0.686 0.338 2.162 -1.774 ----- RESID 82 (S): 1.606 0.130 1.073 -0.468 0.340 ----- RESID 83 (E): 1.064 -0.492 0.366 0.696 -0.412 ----- RESID 84 (N): 0.630 -0.006 -1.207 -1.173 0.086 ----- DATA CS_STAT_INFO N RMS: 2.859 ppm Count: 66 Average Difference: 0.263 +/- 2.868 ppm DATA CS_STAT_INFO HA RMS: 0.277 ppm Count: 74 Average Difference: 0.040 +/- 0.276 ppm DATA CS_STAT_INFO C RMS: 14.784 ppm Count: 68 Average Difference: 1.724 +/- 14.792 ppm DATA CS_STAT_INFO CA RMS: 1.124 ppm Count: 74 Average Difference: -0.245 +/- 1.104 ppm DATA CS_STAT_INFO CB RMS: 1.279 ppm Count: 66 Average Difference: -0.132 +/- 1.282 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 11 (M): HA 4.440 4.440 4.797 -0.357 RESID 11 (M): C 176.600 176.600 175.008 1.592 RESID 11 (M): CA 55.600 55.600 55.305 0.295 RESID 11 (M): CB 32.700 32.700 33.495 -0.795 RESID 12 (G): N 110.000 110.000 112.433 -2.433 RESID 12 (G): C 173.900 173.900 172.571 1.329 RESID 12 (G): CA 45.300 45.300 44.817 0.483 RESID 13 (D): N 120.500 120.500 119.418 1.082 RESID 13 (D): HA 4.640 4.640 5.365 -0.725 RESID 13 (D): C 176.900 176.900 175.598 1.302 RESID 13 (D): CA 54.500 54.500 52.984 1.516 RESID 13 (D): CB 41.400 41.400 43.072 -1.673 RESID 14 (G): N 109.300 109.300 108.389 0.911 RESID 14 (G): C 174.500 174.500 173.379 1.121 RESID 14 (G): CA 45.500 45.500 45.129 0.371 RESID 15 (E): N 120.600 120.600 120.244 0.356 RESID 15 (E): HA 4.280 4.280 4.701 -0.421 RESID 15 (E): C 177.200 177.200 176.976 0.224 RESID 15 (E): CA 56.800 56.800 55.949 0.851 RESID 15 (E): CB 30.100 30.100 30.885 -0.785 RESID 16 (G): N 109.900 109.900 107.703 2.197 RESID 16 (G): C 174.100 174.100 173.156 0.944 RESID 16 (G): CA 45.500 45.500 44.617 0.883 RESID 17 (A): N 123.500 123.500 121.819 1.681 RESID 17 (A): HA 4.300 4.300 5.265 -0.965 RESID 17 (A): C 178.300 178.300 176.973 1.327 RESID 17 (A): CA 52.800 52.800 51.798 1.002 RESID 17 (A): CB 19.300 19.300 21.268 -1.968 RESID 18 (G): N 108.000 108.000 110.356 -2.356 RESID 18 (G): C 174.400 174.400 173.461 0.939 RESID 18 (G): CA 45.400 45.400 44.806 0.594 RESID 19 (V): N 119.100 119.100 121.387 -2.287 RESID 19 (V): HA 4.090 4.090 4.565 -0.475 RESID 19 (V): C 176.400 176.400 175.315 1.085 RESID 19 (V): CA 62.500 62.500 61.184 1.316 RESID 19 (V): CB 32.500 32.500 34.395 -1.895 RESID 20 (L): N 125.100 125.100 122.826 2.274 RESID 20 (L): HA 4.330 4.330 4.540 -0.210 RESID 20 (L): C 177.900 177.900 177.424 0.476 RESID 20 (L): CA 55.400 55.400 54.534 0.866 RESID 20 (L): CB 42.200 42.200 42.084 0.116 RESID 21 (G): N 109.300 109.300 112.179 -2.879 RESID 21 (G): C 174.200 174.200 173.483 0.717 RESID 21 (G): CA 45.400 45.400 44.403 0.997 RESID 22 (L): N 121.600 121.600 125.095 -3.495 RESID 22 (L): HA 4.370 4.370 4.367 0.003 RESID 22 (L): C 177.600 177.600 177.083 0.517 RESID 22 (L): CA 55.200 55.200 54.895 0.305 RESID 22 (L): CB 42.500 42.500 42.149 0.351 RESID 23 (S): N 116.500 116.500 120.583 -4.083 RESID 23 (S): HA 4.440 4.440 4.512 -0.072 RESID 23 (S): C 174.300 174.300 174.446 -0.146 RESID 23 (S): CA 58.300 58.300 56.794 1.506 RESID 23 (S): CB 63.800 63.800 62.719 1.081 RESID 24 (A): N 126.000 126.000 129.143 -3.143 RESID 24 (A): HA 4.350 4.350 4.184 0.166 RESID 24 (A): C 177.700 177.700 178.274 -0.574 RESID 24 (A): CA 52.700 52.700 53.695 -0.995 RESID 24 (A): CB 19.400 19.400 18.972 0.428 RESID 25 (S): N 114.700 114.700 116.169 -1.469 RESID 25 (S): HA 4.430 4.430 4.426 0.004 RESID 25 (S): C 174.200 174.200 172.996 1.204 RESID 25 (S): CA 58.200 58.200 57.528 0.673 RESID 25 (S): CB 63.900 63.900 61.878 2.022 RESID 26 (A): N 125.900 125.900 127.506 -1.606 RESID 26 (A): HA 4.340 4.340 4.387 -0.047 RESID 26 (A): C 177.400 177.400 176.579 0.821 RESID 26 (A): CA 52.500 52.500 51.847 0.653 RESID 26 (A): CB 19.400 19.400 18.540 0.860 RESID 27 (E): N 120.100 120.100 124.380 -4.280 RESID 27 (E): HA 4.240 4.240 4.380 -0.140 RESID 27 (E): C 175.400 175.400 174.738 0.662 RESID 27 (E): CA 56.200 56.200 56.160 0.040 RESID 27 (E): CB 30.700 30.700 31.500 -0.799 RESID 28 (C): N 119.400 119.400 118.566 0.834 RESID 28 (C): HA 4.590 4.590 3.981 0.609 RESID 28 (C): C 173.000 173.000 173.735 -0.735 RESID 28 (C): CA 57.900 57.900 60.149 -2.249 RESID 28 (C): CB 28.700 28.700 28.334 0.366 RESID 29 (H): N 124.500 124.500 120.326 4.174 RESID 29 (H): HA 4.640 4.640 4.583 0.057 RESID 29 (H): C 174.700 174.700 174.978 -0.278 RESID 29 (H): CA 55.300 55.300 56.591 -1.291 RESID 29 (H): CB 32.400 32.400 29.698 2.702 RESID 30 (L): N 123.900 123.900 124.105 -0.205 RESID 30 (L): HA 5.070 5.070 4.778 0.292 RESID 30 (L): C 178.500 178.500 177.072 1.428 RESID 30 (L): CA 53.800 53.800 53.765 0.035 RESID 30 (L): CB 43.700 43.700 43.493 0.207 RESID 31 (C): N 126.700 126.700 124.028 2.672 RESID 31 (C): HA 4.810 4.810 4.577 0.233 RESID 31 (C): C 53.800 53.800 175.268 -121.468 RESID 31 (C): CA 57.100 57.100 57.286 -0.186 RESID 31 (C): CB 30.300 30.300 27.250 3.050 RESID 32 (P): HA 4.460 4.460 4.353 0.107 RESID 32 (P): C 176.000 176.000 175.995 0.005 RESID 32 (P): CA 64.000 64.000 64.615 -0.615 RESID 32 (P): CB 32.200 32.200 31.178 1.022 RESID 33 (V): N 122.000 122.000 114.638 7.362 RESID 33 (V): HA 3.810 3.810 4.240 -0.430 RESID 33 (V): C 176.700 176.700 176.202 0.498 RESID 33 (V): CA 64.800 64.800 62.737 2.063 RESID 33 (V): CB 32.700 32.700 32.472 0.228 RESID 34 (C): N 117.100 117.100 118.405 -1.305 RESID 34 (C): HA 5.170 5.170 4.930 0.240 RESID 34 (C): C 176.800 176.800 175.157 1.643 RESID 34 (C): CA 58.500 58.500 56.577 1.923 RESID 34 (C): CB 32.700 32.700 30.217 2.483 RESID 35 (G): N 112.500 112.500 110.706 1.794 RESID 35 (G): C 173.200 173.200 173.280 -0.080 RESID 35 (G): CA 46.400 46.400 46.321 0.079 RESID 36 (E): N 122.500 122.500 124.235 -1.735 RESID 36 (E): HA 3.990 3.990 4.150 -0.160 RESID 36 (E): C 173.800 173.800 174.587 -0.787 RESID 36 (E): CA 57.900 57.900 55.510 2.390 RESID 36 (E): CB 30.500 30.500 31.172 -0.672 RESID 37 (S): N 116.300 116.300 120.858 -4.558 RESID 37 (S): HA 4.820 4.820 4.392 0.428 RESID 37 (S): C 173.300 173.300 173.410 -0.110 RESID 37 (S): CA 57.200 57.200 58.665 -1.465 RESID 37 (S): CB 65.300 65.300 63.650 1.650 RESID 38 (F): N 120.000 120.000 122.301 -2.301 RESID 38 (F): HA 4.650 4.650 4.666 -0.016 RESID 38 (F): CA 57.400 57.400 57.713 -0.313 RESID 38 (F): CB 44.000 44.000 42.558 1.442 RESID 39 (A): HA 4.590 4.590 4.191 0.399 RESID 39 (A): C 176.700 176.700 178.166 -1.466 RESID 39 (A): CA 52.700 52.700 53.766 -1.066 RESID 39 (A): CB 19.400 19.400 19.029 0.371 RESID 40 (S): N 107.500 107.500 114.587 -7.087 RESID 40 (S): HA 4.560 4.560 4.589 -0.029 RESID 40 (S): C 173.400 173.400 175.411 -2.011 RESID 40 (S): CA 56.100 56.100 56.944 -0.844 RESID 40 (S): CB 66.400 66.400 64.018 2.382 RESID 41 (K): N 124.400 124.400 128.368 -3.968 RESID 41 (K): HA 3.440 3.440 4.077 -0.637 RESID 41 (K): C 178.600 178.600 177.969 0.631 RESID 41 (K): CA 58.200 58.200 59.092 -0.892 RESID 41 (K): CB 32.100 32.100 32.378 -0.278 RESID 42 (G): N 105.900 105.900 105.774 0.126 RESID 42 (G): C 176.700 176.700 175.393 1.307 RESID 42 (G): CA 46.900 46.900 46.666 0.234 RESID 43 (A): N 123.500 123.500 123.018 0.482 RESID 43 (A): HA 4.050 4.050 3.884 0.166 RESID 43 (A): C 179.700 179.700 178.737 0.963 RESID 43 (A): CA 54.700 54.700 54.319 0.381 RESID 43 (A): CB 18.800 18.800 18.193 0.607 RESID 44 (Q): N 121.800 121.800 118.654 3.146 RESID 44 (Q): HA 2.600 2.600 3.616 -1.016 RESID 44 (Q): C 177.500 177.500 177.962 -0.462 RESID 44 (Q): CA 59.400 59.400 58.676 0.724 RESID 44 (Q): CB 27.600 27.600 28.553 -0.953 RESID 45 (E): N 120.200 120.200 119.193 1.007 RESID 45 (E): HA 3.770 3.770 3.913 -0.143 RESID 45 (E): C 179.000 179.000 179.010 -0.010 RESID 45 (E): CA 59.900 59.900 59.262 0.638 RESID 45 (E): CB 29.400 29.400 29.441 -0.041 RESID 46 (R): N 119.900 119.900 117.173 2.727 RESID 46 (R): HA 3.900 3.900 4.009 -0.109 RESID 46 (R): C 177.800 177.800 178.325 -0.525 RESID 46 (R): CA 59.600 59.600 58.871 0.729 RESID 46 (R): CB 30.100 30.100 29.562 0.538 RESID 47 (H): N 118.200 118.200 120.410 -2.210 RESID 47 (H): HA 4.140 4.140 4.380 -0.240 RESID 47 (H): C 176.300 176.300 177.117 -0.817 RESID 47 (H): CA 59.600 59.600 59.683 -0.083 RESID 47 (H): CB 27.900 27.900 30.737 -2.837 RESID 48 (L): N 120.000 120.000 118.606 1.394 RESID 48 (L): HA 3.810 3.810 4.090 -0.280 RESID 48 (L): C 178.500 178.500 178.982 -0.482 RESID 48 (L): CA 59.200 59.200 58.007 1.194 RESID 48 (L): CB 42.700 42.700 41.733 0.967 RESID 49 (R): N 115.400 115.400 117.213 -1.813 RESID 49 (R): HA 3.900 3.900 4.158 -0.258 RESID 49 (R): C 177.600 177.600 177.676 -0.076 RESID 49 (R): CA 58.700 58.700 58.246 0.454 RESID 49 (R): CB 30.500 30.500 30.607 -0.107 RESID 50 (L): N 117.200 117.200 117.300 -0.100 RESID 50 (L): HA 4.200 4.200 4.389 -0.189 RESID 50 (L): C 179.000 179.000 178.783 0.217 RESID 50 (L): CA 56.800 56.800 56.285 0.515 RESID 50 (L): CB 42.700 42.700 42.701 -0.001 RESID 51 (L): N 117.800 117.800 116.980 0.820 RESID 51 (L): HA 4.270 4.270 4.072 0.198 RESID 51 (L): C 178.100 178.100 177.457 0.643 RESID 51 (L): CA 55.000 55.000 55.939 -0.939 RESID 51 (L): CB 41.200 41.200 41.904 -0.704 RESID 52 (H): N 115.300 115.300 116.467 -1.167 RESID 52 (H): HA 5.360 5.360 4.661 0.699 RESID 52 (H): C 175.000 175.000 174.031 0.969 RESID 52 (H): CA 52.800 52.800 54.867 -2.067 RESID 52 (H): CB 28.900 28.900 31.385 -2.485 RESID 53 (A): N 122.100 122.100 122.827 -0.727 RESID 53 (A): HA 4.070 4.070 4.505 -0.435 RESID 53 (A): C 178.300 178.300 176.398 1.902 RESID 53 (A): CA 54.600 54.600 52.870 1.730 RESID 53 (A): CB 18.600 18.600 17.247 1.353 RESID 54 (A): N 118.200 118.200 125.391 -7.191 RESID 54 (A): HA 4.290 4.290 4.169 0.121 RESID 54 (A): C 177.700 177.700 178.146 -0.446 RESID 54 (A): CA 52.800 52.800 52.868 -0.068 RESID 54 (A): CB 19.000 19.000 19.683 -0.683 RESID 55 (Q): N 118.200 118.200 117.991 0.209 RESID 55 (Q): HA 4.380 4.380 4.256 0.124 RESID 55 (Q): C 173.700 173.700 175.172 -1.472 RESID 55 (Q): CA 55.500 55.500 55.551 -0.051 RESID 55 (Q): CB 30.300 30.300 29.579 0.721 RESID 56 (V): N 115.300 115.300 113.196 2.104 RESID 56 (V): HA 4.410 4.410 4.479 -0.069 RESID 56 (V): C 174.500 174.500 174.043 0.457 RESID 56 (V): CA 60.900 60.900 59.415 1.485 RESID 56 (V): CB 33.900 33.900 33.009 0.891 RESID 57 (F): N 122.700 122.700 121.272 1.428 RESID 57 (F): HA 4.830 4.830 4.999 -0.169 RESID 57 (F): CA 55.200 55.200 55.052 0.148 RESID 57 (F): CB 40.000 40.000 40.399 -0.399 RESID 58 (P): HA 4.720 4.720 4.809 -0.089 RESID 58 (P): C 175.700 175.700 176.325 -0.625 RESID 58 (P): CA 62.100 62.100 62.132 -0.032 RESID 58 (P): CB 32.300 32.300 31.923 0.377 RESID 59 (C): N 125.200 125.200 125.605 -0.405 RESID 59 (C): HA 4.420 4.420 4.547 -0.127 RESID 59 (C): C 176.300 176.300 176.292 0.008 RESID 59 (C): CA 60.800 60.800 59.667 1.133 RESID 59 (C): CB 29.500 29.500 27.512 1.988 RESID 60 (K): N 126.400 126.400 128.714 -2.314 RESID 60 (K): HA 4.160 4.160 3.977 0.183 RESID 60 (K): C 176.800 176.800 176.691 0.109 RESID 60 (K): CA 57.100 57.100 58.489 -1.389 RESID 60 (K): CB 32.400 32.400 31.744 0.656 RESID 61 (Y): N 121.900 121.900 116.044 5.856 RESID 61 (Y): HA 4.510 4.510 4.349 0.161 RESID 61 (Y): C 174.300 174.300 176.080 -1.780 RESID 61 (Y): CA 57.700 57.700 57.984 -0.284 RESID 61 (Y): CB 38.000 38.000 38.327 -0.327 RESID 62 (C): N 122.800 122.800 115.683 7.117 RESID 62 (C): HA 5.070 5.070 4.937 0.133 RESID 62 (C): CA 58.200 58.200 55.281 2.919 RESID 62 (C): CB 29.600 29.600 29.364 0.236 RESID 63 (P): HA 4.570 4.570 4.319 0.251 RESID 63 (P): C 176.500 176.500 175.397 1.103 RESID 63 (P): CA 64.100 64.100 63.007 1.093 RESID 63 (P): CB 31.900 31.900 29.336 2.564 RESID 64 (A): N 125.400 125.400 126.673 -1.273 RESID 64 (A): HA 4.030 4.030 4.460 -0.430 RESID 64 (A): C 176.100 176.100 175.527 0.573 RESID 64 (A): CA 53.900 53.900 50.842 3.058 RESID 64 (A): CB 20.200 20.200 20.249 -0.049 RESID 65 (T): N 113.200 113.200 120.311 -7.111 RESID 65 (T): HA 4.440 4.440 4.453 -0.013 RESID 65 (T): C 171.400 171.400 173.198 -1.798 RESID 65 (T): CA 61.400 61.400 62.303 -0.903 RESID 65 (T): CB 71.600 71.600 68.607 2.993 RESID 66 (F): N 120.900 120.900 126.035 -5.135 RESID 66 (F): HA 4.420 4.420 4.710 -0.290 RESID 66 (F): CA 57.200 57.200 57.245 -0.045 RESID 66 (F): CB 42.700 42.700 40.481 2.219 RESID 67 (Y): HA 5.280 5.280 4.587 0.693 RESID 67 (Y): C 174.800 174.800 174.550 0.250 RESID 67 (Y): CA 57.800 57.800 59.448 -1.648 RESID 67 (Y): CB 38.500 38.500 39.550 -1.050 RESID 68 (S): N 112.800 112.800 113.085 -0.285 RESID 68 (S): HA 4.440 4.440 4.768 -0.328 RESID 68 (S): C 172.200 172.200 174.824 -2.624 RESID 68 (S): CA 57.000 57.000 56.545 0.455 RESID 68 (S): CB 66.400 66.400 66.558 -0.158 RESID 69 (S): N 117.800 117.800 120.074 -2.274 RESID 69 (S): HA 3.630 3.630 4.042 -0.411 RESID 69 (S): CA 61.900 61.900 61.596 0.304 RESID 69 (S): CB 60.900 60.900 60.518 0.382 RESID 70 (P): HA 4.260 4.260 4.236 0.024 RESID 70 (P): C 179.000 179.000 178.857 0.143 RESID 70 (P): CA 65.700 65.700 65.520 0.180 RESID 70 (P): CB 31.000 31.000 31.079 -0.079 RESID 71 (G): N 105.000 105.000 104.653 0.347 RESID 71 (G): C 175.700 175.700 175.924 -0.224 RESID 71 (G): CA 46.700 46.700 46.386 0.314 RESID 72 (L): N 123.600 123.600 122.084 1.516 RESID 72 (L): HA 3.490 3.490 3.953 -0.463 RESID 72 (L): C 177.900 177.900 178.713 -0.813 RESID 72 (L): CA 57.800 57.800 57.512 0.288 RESID 72 (L): CB 40.300 40.300 41.798 -1.498 RESID 73 (T): N 117.100 117.100 114.854 2.246 RESID 73 (T): HA 3.710 3.710 3.940 -0.230 RESID 73 (T): C 176.100 176.100 176.846 -0.746 RESID 73 (T): CA 67.300 67.300 66.686 0.614 RESID 73 (T): CB 68.700 68.700 68.547 0.153 RESID 74 (R): N 120.200 120.200 121.214 -1.014 RESID 74 (R): HA 3.980 3.980 3.960 0.020 RESID 74 (R): C 178.500 178.500 178.371 0.129 RESID 74 (R): CA 59.600 59.600 59.761 -0.161 RESID 74 (R): CB 30.100 30.100 29.965 0.135 RESID 75 (H): N 118.700 118.700 118.866 -0.166 RESID 75 (H): HA 4.270 4.270 4.442 -0.172 RESID 75 (H): C 176.900 176.900 177.928 -1.028 RESID 75 (H): CA 59.600 59.600 59.615 -0.015 RESID 75 (H): CB 28.900 28.900 30.314 -1.413 RESID 76 (I): N 121.600 121.600 121.278 0.322 RESID 76 (I): HA 3.420 3.420 3.923 -0.503 RESID 76 (I): C 177.800 177.800 178.063 -0.263 RESID 76 (I): CA 66.300 66.300 65.306 0.994 RESID 76 (I): CB 38.000 38.000 38.079 -0.079 RESID 77 (N): N 115.900 115.900 117.701 -1.801 RESID 77 (N): HA 4.270 4.270 4.467 -0.197 RESID 77 (N): C 176.400 176.400 176.894 -0.494 RESID 77 (N): CA 55.800 55.800 55.867 -0.067 RESID 77 (N): CB 38.400 38.400 38.176 0.224 RESID 78 (K): N 116.200 116.200 118.895 -2.695 RESID 78 (K): HA 4.170 4.170 4.311 -0.141 RESID 78 (K): C 178.400 178.400 177.109 1.291 RESID 78 (K): CA 58.100 58.100 57.690 0.410 RESID 78 (K): CB 34.000 34.000 33.260 0.740 RESID 79 (C): N 113.900 113.900 118.458 -4.558 RESID 79 (C): HA 4.090 4.090 4.462 -0.372 RESID 79 (C): C 174.200 174.200 174.147 0.053 RESID 79 (C): CA 60.700 60.700 58.289 2.411 RESID 79 (C): CB 28.000 28.000 28.168 -0.168 RESID 80 (H): N 117.000 117.000 118.603 -1.603 RESID 80 (H): HA 5.280 5.280 4.729 0.551 RESID 80 (H): CA 51.700 51.700 54.134 -2.434 RESID 80 (H): CB 28.700 28.700 31.302 -2.602 RESID 81 (P): HA 4.320 4.320 4.830 -0.510 RESID 81 (P): C 178.100 178.100 177.309 0.791 RESID 81 (P): CA 64.700 64.700 62.241 2.459 RESID 81 (P): CB 31.500 31.500 33.086 -1.586 RESID 82 (S): N 114.100 114.100 114.388 -0.288 RESID 82 (S): HA 4.340 4.340 4.120 0.220 RESID 82 (S): C 174.900 174.900 175.198 -0.298 RESID 82 (S): CA 59.000 59.000 58.962 0.038 RESID 82 (S): CB 63.300 63.300 62.799 0.501 RESID 83 (E): N 120.600 120.600 120.638 -0.038 RESID 83 (E): HA 4.230 4.230 3.968 0.262 RESID 83 (E): C 176.300 176.300 176.512 -0.212 RESID 83 (E): CA 56.100 56.100 58.202 -2.102 RESID 83 (E): CB 29.400 29.400 29.587 -0.188 RESID 84 (N): N 119.100 119.100 119.093 0.007 RESID 84 (N): HA 4.710 4.710 4.586 0.124 RESID 84 (N): C 174.100 174.100 175.284 -1.184 RESID 84 (N): CA 53.200 53.200 53.328 -0.128 RESID 84 (N): CB 39.000 39.000 37.950 1.050 N HA C CA CB H RESID 12 (G): -2.433 ----- 1.329 0.483 ----- ----- RESID 13 (D): 1.082 -0.725 1.302 1.516 -1.673 ----- RESID 14 (G): 0.911 ----- 1.121 0.371 ----- ----- RESID 15 (E): 0.356 -0.421 0.224 0.851 -0.785 ----- RESID 16 (G): 2.197 ----- 0.944 0.883 ----- ----- RESID 17 (A): 1.681 -0.965 1.327 1.002 -1.968 ----- RESID 18 (G): -2.356 ----- 0.939 0.594 ----- ----- RESID 19 (V): -2.287 -0.475 1.085 1.316 -1.895 ----- RESID 20 (L): 2.274 -0.210 0.476 0.866 0.116 ----- RESID 21 (G): -2.879 ----- 0.717 0.997 ----- ----- RESID 22 (L): -3.495 0.003 0.517 0.305 0.351 ----- RESID 23 (S): -4.083 -0.072 -0.146 1.506 1.081 ----- RESID 24 (A): -3.143 0.166 -0.574 -0.995 0.428 ----- RESID 25 (S): -1.469 0.004 1.204 0.673 2.022 ----- RESID 26 (A): -1.606 -0.047 0.821 0.653 0.860 ----- RESID 27 (E): -4.280 -0.140 0.662 0.040 -0.799 ----- RESID 28 (C): 0.834 0.609 -0.735 -2.249 0.366 ----- RESID 29 (H): 4.174 0.057 -0.278 -1.291 2.702 ----- RESID 30 (L): -0.205 0.292 1.428 0.035 0.207 ----- RESID 31 (C): 2.672 0.233 -121.468 -0.186 3.050 ----- RESID 32 (P): ----- 0.107 0.005 -0.615 1.022 ----- RESID 33 (V): 7.362 -0.430 0.498 2.063 0.228 ----- RESID 34 (C): -1.305 0.240 1.643 1.923 2.483 ----- RESID 35 (G): 1.794 ----- -0.080 0.079 ----- ----- RESID 36 (E): -1.735 -0.160 -0.787 2.390 -0.672 ----- RESID 37 (S): -4.558 0.428 -0.110 -1.465 1.650 ----- RESID 38 (F): -2.301 -0.016 ----- -0.313 1.442 ----- RESID 39 (A): ----- 0.399 -1.466 -1.066 0.371 ----- RESID 40 (S): -7.087 -0.029 -2.011 -0.844 2.382 ----- RESID 41 (K): -3.968 -0.637 0.631 -0.892 -0.278 ----- RESID 42 (G): 0.126 ----- 1.307 0.234 ----- ----- RESID 43 (A): 0.482 0.166 0.963 0.381 0.607 ----- RESID 44 (Q): 3.146 -1.016 -0.462 0.724 -0.953 ----- RESID 45 (E): 1.007 -0.143 -0.010 0.638 -0.041 ----- RESID 46 (R): 2.727 -0.109 -0.525 0.729 0.538 ----- RESID 47 (H): -2.210 -0.240 -0.817 -0.083 -2.837 ----- RESID 48 (L): 1.394 -0.280 -0.482 1.194 0.967 ----- RESID 49 (R): -1.813 -0.258 -0.076 0.454 -0.107 ----- RESID 50 (L): -0.100 -0.189 0.217 0.515 -0.001 ----- RESID 51 (L): 0.820 0.198 0.643 -0.939 -0.704 ----- RESID 52 (H): -1.167 0.699 0.969 -2.067 -2.485 ----- RESID 53 (A): -0.727 -0.435 1.902 1.730 1.353 ----- RESID 54 (A): -7.191 0.121 -0.446 -0.068 -0.683 ----- RESID 55 (Q): 0.209 0.124 -1.472 -0.051 0.721 ----- RESID 56 (V): 2.104 -0.069 0.457 1.485 0.891 ----- RESID 57 (F): 1.428 -0.169 ----- 0.148 -0.399 ----- RESID 58 (P): ----- -0.089 -0.625 -0.032 0.377 ----- RESID 59 (C): -0.405 -0.127 0.008 1.133 1.988 ----- RESID 60 (K): -2.314 0.183 0.109 -1.389 0.656 ----- RESID 61 (Y): 5.856 0.161 -1.780 -0.284 -0.327 ----- RESID 62 (C): 7.117 0.133 ----- 2.919 0.236 ----- RESID 63 (P): ----- 0.251 1.103 1.093 2.564 ----- RESID 64 (A): -1.273 -0.430 0.573 3.058 -0.049 ----- RESID 65 (T): -7.111 -0.013 -1.798 -0.903 2.993 ----- RESID 66 (F): -5.135 -0.290 ----- -0.045 2.219 ----- RESID 67 (Y): ----- 0.693 0.250 -1.648 -1.050 ----- RESID 68 (S): -0.285 -0.328 -2.624 0.455 -0.158 ----- RESID 69 (S): -2.274 -0.411 ----- 0.304 0.382 ----- RESID 70 (P): ----- 0.024 0.143 0.180 -0.079 ----- RESID 71 (G): 0.347 ----- -0.224 0.314 ----- ----- RESID 72 (L): 1.516 -0.463 -0.813 0.288 -1.498 ----- RESID 73 (T): 2.246 -0.230 -0.746 0.614 0.153 ----- RESID 74 (R): -1.014 0.020 0.129 -0.161 0.135 ----- RESID 75 (H): -0.166 -0.172 -1.028 -0.015 -1.413 ----- RESID 76 (I): 0.322 -0.503 -0.263 0.994 -0.079 ----- RESID 77 (N): -1.801 -0.197 -0.494 -0.067 0.224 ----- RESID 78 (K): -2.695 -0.141 1.291 0.410 0.740 ----- RESID 79 (C): -4.558 -0.372 0.053 2.411 -0.168 ----- RESID 80 (H): -1.603 0.551 ----- -2.434 -2.602 ----- RESID 81 (P): ----- -0.510 0.791 2.459 -1.586 ----- RESID 82 (S): -0.288 0.220 -0.298 0.038 0.501 ----- RESID 83 (E): -0.038 0.262 -0.212 -2.102 -0.188 ----- RESID 84 (N): 0.007 0.124 -1.184 -0.128 1.050 ----- DATA CS_STAT_INFO N RMS: 2.984 ppm Count: 66 Average Difference: 0.563 +/- 2.953 ppm DATA CS_STAT_INFO HA RMS: 0.359 ppm Count: 74 Average Difference: 0.083 +/- 0.352 ppm DATA CS_STAT_INFO C RMS: 14.761 ppm Count: 68 Average Difference: 1.686 +/- 14.774 ppm DATA CS_STAT_INFO CA RMS: 1.181 ppm Count: 74 Average Difference: -0.289 +/- 1.152 ppm DATA CS_STAT_INFO CB RMS: 1.330 ppm Count: 66 Average Difference: -0.209 +/- 1.323 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 11 (M): HA 4.440 4.440 4.429 0.011 RESID 11 (M): C 176.600 176.600 177.307 -0.707 RESID 11 (M): CA 55.600 55.600 55.530 0.070 RESID 11 (M): CB 32.700 32.700 32.097 0.603 RESID 12 (G): N 110.000 110.000 112.412 -2.412 RESID 12 (G): C 173.900 173.900 174.399 -0.499 RESID 12 (G): CA 45.300 45.300 45.386 -0.086 RESID 13 (D): N 120.500 120.500 118.709 1.791 RESID 13 (D): HA 4.640 4.640 4.484 0.156 RESID 13 (D): C 176.900 176.900 175.698 1.202 RESID 13 (D): CA 54.500 54.500 54.467 0.033 RESID 13 (D): CB 41.400 41.400 41.068 0.333 RESID 14 (G): N 109.300 109.300 112.305 -3.005 RESID 14 (G): C 174.500 174.500 173.003 1.497 RESID 14 (G): CA 45.500 45.500 44.929 0.571 RESID 15 (E): N 120.600 120.600 123.452 -2.852 RESID 15 (E): HA 4.280 4.280 4.419 -0.139 RESID 15 (E): C 177.200 177.200 177.315 -0.115 RESID 15 (E): CA 56.800 56.800 55.776 1.024 RESID 15 (E): CB 30.100 30.100 29.861 0.239 RESID 16 (G): N 109.900 109.900 114.267 -4.367 RESID 16 (G): C 174.100 174.100 174.273 -0.173 RESID 16 (G): CA 45.500 45.500 44.476 1.024 RESID 17 (A): N 123.500 123.500 125.009 -1.509 RESID 17 (A): HA 4.300 4.300 4.307 -0.007 RESID 17 (A): C 178.300 178.300 177.813 0.487 RESID 17 (A): CA 52.800 52.800 53.336 -0.536 RESID 17 (A): CB 19.300 19.300 19.440 -0.140 RESID 18 (G): N 108.000 108.000 106.599 1.401 RESID 18 (G): C 174.400 174.400 173.477 0.923 RESID 18 (G): CA 45.400 45.400 44.618 0.782 RESID 19 (V): N 119.100 119.100 119.274 -0.174 RESID 19 (V): HA 4.090 4.090 4.728 -0.638 RESID 19 (V): C 176.400 176.400 174.840 1.560 RESID 19 (V): CA 62.500 62.500 61.247 1.253 RESID 19 (V): CB 32.500 32.500 33.730 -1.230 RESID 20 (L): N 125.100 125.100 117.803 7.297 RESID 20 (L): HA 4.330 4.330 4.950 -0.620 RESID 20 (L): C 177.900 177.900 176.227 1.673 RESID 20 (L): CA 55.400 55.400 54.553 0.847 RESID 20 (L): CB 42.200 42.200 43.482 -1.282 RESID 21 (G): N 109.300 109.300 107.666 1.634 RESID 21 (G): C 174.200 174.200 172.429 1.771 RESID 21 (G): CA 45.400 45.400 44.935 0.465 RESID 22 (L): N 121.600 121.600 121.708 -0.108 RESID 22 (L): HA 4.370 4.370 4.355 0.015 RESID 22 (L): C 177.600 177.600 178.143 -0.543 RESID 22 (L): CA 55.200 55.200 55.660 -0.460 RESID 22 (L): CB 42.500 42.500 42.949 -0.449 RESID 23 (S): N 116.500 116.500 118.989 -2.489 RESID 23 (S): HA 4.440 4.440 4.139 0.301 RESID 23 (S): C 174.300 174.300 174.354 -0.054 RESID 23 (S): CA 58.300 58.300 60.182 -1.882 RESID 23 (S): CB 63.800 63.800 62.666 1.134 RESID 24 (A): N 126.000 126.000 127.228 -1.228 RESID 24 (A): HA 4.350 4.350 4.332 0.018 RESID 24 (A): C 177.700 177.700 176.434 1.266 RESID 24 (A): CA 52.700 52.700 52.436 0.264 RESID 24 (A): CB 19.400 19.400 18.588 0.812 RESID 25 (S): N 114.700 114.700 116.261 -1.561 RESID 25 (S): HA 4.430 4.430 4.661 -0.231 RESID 25 (S): C 174.200 174.200 173.880 0.320 RESID 25 (S): CA 58.200 58.200 57.535 0.665 RESID 25 (S): CB 63.900 63.900 65.365 -1.465 RESID 26 (A): N 125.900 125.900 125.619 0.281 RESID 26 (A): HA 4.340 4.340 4.476 -0.136 RESID 26 (A): C 177.400 177.400 177.093 0.307 RESID 26 (A): CA 52.500 52.500 51.327 1.173 RESID 26 (A): CB 19.400 19.400 19.576 -0.176 RESID 27 (E): N 120.100 120.100 120.919 -0.819 RESID 27 (E): HA 4.240 4.240 4.253 -0.013 RESID 27 (E): C 175.400 175.400 175.834 -0.434 RESID 27 (E): CA 56.200 56.200 56.447 -0.247 RESID 27 (E): CB 30.700 30.700 28.931 1.769 RESID 28 (C): N 119.400 119.400 124.184 -4.784 RESID 28 (C): HA 4.590 4.590 4.673 -0.083 RESID 28 (C): C 173.000 173.000 174.101 -1.101 RESID 28 (C): CA 57.900 57.900 56.921 0.979 RESID 28 (C): CB 28.700 28.700 30.782 -2.082 RESID 29 (H): N 124.500 124.500 121.409 3.091 RESID 29 (H): HA 4.640 4.640 4.572 0.068 RESID 29 (H): C 174.700 174.700 174.196 0.504 RESID 29 (H): CA 55.300 55.300 56.204 -0.904 RESID 29 (H): CB 32.400 32.400 30.687 1.713 RESID 30 (L): N 123.900 123.900 127.322 -3.422 RESID 30 (L): HA 5.070 5.070 5.011 0.059 RESID 30 (L): C 178.500 178.500 177.232 1.268 RESID 30 (L): CA 53.800 53.800 53.790 0.010 RESID 30 (L): CB 43.700 43.700 43.399 0.301 RESID 31 (C): N 126.700 126.700 124.546 2.154 RESID 31 (C): HA 4.810 4.810 4.819 -0.009 RESID 31 (C): C 53.800 53.800 174.820 -121.020 RESID 31 (C): CA 57.100 57.100 56.889 0.211 RESID 31 (C): CB 30.300 30.300 27.375 2.925 RESID 32 (P): HA 4.460 4.460 4.455 0.005 RESID 32 (P): C 176.000 176.000 175.906 0.094 RESID 32 (P): CA 64.000 64.000 64.630 -0.630 RESID 32 (P): CB 32.200 32.200 30.677 1.523 RESID 33 (V): N 122.000 122.000 115.336 6.664 RESID 33 (V): HA 3.810 3.810 4.231 -0.421 RESID 33 (V): C 176.700 176.700 174.848 1.852 RESID 33 (V): CA 64.800 64.800 61.848 2.952 RESID 33 (V): CB 32.700 32.700 33.264 -0.564 RESID 34 (C): N 117.100 117.100 117.288 -0.188 RESID 34 (C): HA 5.170 5.170 4.894 0.276 RESID 34 (C): C 176.800 176.800 174.408 2.392 RESID 34 (C): CA 58.500 58.500 57.108 1.392 RESID 34 (C): CB 32.700 32.700 30.628 2.072 RESID 35 (G): N 112.500 112.500 109.469 3.031 RESID 35 (G): C 173.200 173.200 173.545 -0.345 RESID 35 (G): CA 46.400 46.400 46.074 0.326 RESID 36 (E): N 122.500 122.500 123.397 -0.897 RESID 36 (E): HA 3.990 3.990 4.083 -0.093 RESID 36 (E): C 173.800 173.800 174.156 -0.356 RESID 36 (E): CA 57.900 57.900 56.060 1.840 RESID 36 (E): CB 30.500 30.500 31.390 -0.890 RESID 37 (S): N 116.300 116.300 120.315 -4.015 RESID 37 (S): HA 4.820 4.820 4.893 -0.073 RESID 37 (S): C 173.300 173.300 173.291 0.009 RESID 37 (S): CA 57.200 57.200 57.244 -0.044 RESID 37 (S): CB 65.300 65.300 64.053 1.247 RESID 38 (F): N 120.000 120.000 125.858 -5.858 RESID 38 (F): HA 4.650 4.650 4.747 -0.097 RESID 38 (F): CA 57.400 57.400 57.352 0.048 RESID 38 (F): CB 44.000 44.000 42.275 1.725 RESID 39 (A): HA 4.590 4.590 4.208 0.382 RESID 39 (A): C 176.700 176.700 177.702 -1.002 RESID 39 (A): CA 52.700 52.700 53.988 -1.288 RESID 39 (A): CB 19.400 19.400 18.781 0.619 RESID 40 (S): N 107.500 107.500 114.705 -7.205 RESID 40 (S): HA 4.560 4.560 4.621 -0.061 RESID 40 (S): C 173.400 173.400 174.820 -1.420 RESID 40 (S): CA 56.100 56.100 57.758 -1.658 RESID 40 (S): CB 66.400 66.400 64.159 2.241 RESID 41 (K): N 124.400 124.400 127.281 -2.881 RESID 41 (K): HA 3.440 3.440 4.114 -0.674 RESID 41 (K): C 178.600 178.600 178.071 0.529 RESID 41 (K): CA 58.200 58.200 58.230 -0.030 RESID 41 (K): CB 32.100 32.100 32.300 -0.200 RESID 42 (G): N 105.900 105.900 106.679 -0.779 RESID 42 (G): C 176.700 176.700 175.543 1.157 RESID 42 (G): CA 46.900 46.900 46.663 0.237 RESID 43 (A): N 123.500 123.500 122.794 0.706 RESID 43 (A): HA 4.050 4.050 4.005 0.045 RESID 43 (A): C 179.700 179.700 178.557 1.143 RESID 43 (A): CA 54.700 54.700 53.867 0.833 RESID 43 (A): CB 18.800 18.800 17.774 1.026 RESID 44 (Q): N 121.800 121.800 118.091 3.709 RESID 44 (Q): HA 2.600 2.600 4.110 -1.510 RESID 44 (Q): C 177.500 177.500 177.712 -0.212 RESID 44 (Q): CA 59.400 59.400 58.331 1.069 RESID 44 (Q): CB 27.600 27.600 29.000 -1.400 RESID 45 (E): N 120.200 120.200 119.806 0.394 RESID 45 (E): HA 3.770 3.770 4.120 -0.350 RESID 45 (E): C 179.000 179.000 178.843 0.157 RESID 45 (E): CA 59.900 59.900 58.957 0.943 RESID 45 (E): CB 29.400 29.400 29.312 0.087 RESID 46 (R): N 119.900 119.900 118.464 1.436 RESID 46 (R): HA 3.900 3.900 4.031 -0.131 RESID 46 (R): C 177.800 177.800 178.309 -0.509 RESID 46 (R): CA 59.600 59.600 59.474 0.126 RESID 46 (R): CB 30.100 30.100 29.537 0.563 RESID 47 (H): N 118.200 118.200 119.382 -1.182 RESID 47 (H): HA 4.140 4.140 4.349 -0.209 RESID 47 (H): C 176.300 176.300 177.020 -0.720 RESID 47 (H): CA 59.600 59.600 59.499 0.101 RESID 47 (H): CB 27.900 27.900 30.278 -2.378 RESID 48 (L): N 120.000 120.000 117.893 2.107 RESID 48 (L): HA 3.810 3.810 4.143 -0.333 RESID 48 (L): C 178.500 178.500 178.790 -0.290 RESID 48 (L): CA 59.200 59.200 57.898 1.302 RESID 48 (L): CB 42.700 42.700 42.084 0.616 RESID 49 (R): N 115.400 115.400 117.037 -1.637 RESID 49 (R): HA 3.900 3.900 4.102 -0.202 RESID 49 (R): C 177.600 177.600 177.616 -0.016 RESID 49 (R): CA 58.700 58.700 58.630 0.070 RESID 49 (R): CB 30.500 30.500 30.279 0.221 RESID 50 (L): N 117.200 117.200 118.606 -1.406 RESID 50 (L): HA 4.200 4.200 4.322 -0.122 RESID 50 (L): C 179.000 179.000 178.466 0.534 RESID 50 (L): CA 56.800 56.800 55.774 1.026 RESID 50 (L): CB 42.700 42.700 42.621 0.079 RESID 51 (L): N 117.800 117.800 117.537 0.263 RESID 51 (L): HA 4.270 4.270 3.994 0.276 RESID 51 (L): C 178.100 178.100 177.549 0.551 RESID 51 (L): CA 55.000 55.000 56.290 -1.290 RESID 51 (L): CB 41.200 41.200 41.679 -0.479 RESID 52 (H): N 115.300 115.300 115.297 0.003 RESID 52 (H): HA 5.360 5.360 4.660 0.700 RESID 52 (H): C 175.000 175.000 173.995 1.005 RESID 52 (H): CA 52.800 52.800 55.076 -2.276 RESID 52 (H): CB 28.900 28.900 31.163 -2.263 RESID 53 (A): N 122.100 122.100 123.052 -0.952 RESID 53 (A): HA 4.070 4.070 4.467 -0.397 RESID 53 (A): C 178.300 178.300 176.118 2.182 RESID 53 (A): CA 54.600 54.600 52.694 1.906 RESID 53 (A): CB 18.600 18.600 17.133 1.467 RESID 54 (A): N 118.200 118.200 124.708 -6.508 RESID 54 (A): HA 4.290 4.290 4.190 0.100 RESID 54 (A): C 177.700 177.700 178.280 -0.580 RESID 54 (A): CA 52.800 52.800 52.978 -0.179 RESID 54 (A): CB 19.000 19.000 19.694 -0.694 RESID 55 (Q): N 118.200 118.200 117.664 0.536 RESID 55 (Q): HA 4.380 4.380 4.254 0.126 RESID 55 (Q): C 173.700 173.700 176.265 -2.565 RESID 55 (Q): CA 55.500 55.500 55.886 -0.386 RESID 55 (Q): CB 30.300 30.300 29.844 0.456 RESID 56 (V): N 115.300 115.300 115.055 0.245 RESID 56 (V): HA 4.410 4.410 4.122 0.288 RESID 56 (V): C 174.500 174.500 174.570 -0.070 RESID 56 (V): CA 60.900 60.900 61.439 -0.539 RESID 56 (V): CB 33.900 33.900 32.327 1.573 RESID 57 (F): N 122.700 122.700 122.533 0.167 RESID 57 (F): HA 4.830 4.830 4.938 -0.108 RESID 57 (F): CA 55.200 55.200 54.896 0.304 RESID 57 (F): CB 40.000 40.000 39.773 0.227 RESID 58 (P): HA 4.720 4.720 4.647 0.073 RESID 58 (P): C 175.700 175.700 176.520 -0.820 RESID 58 (P): CA 62.100 62.100 62.307 -0.207 RESID 58 (P): CB 32.300 32.300 31.441 0.859 RESID 59 (C): N 125.200 125.200 126.334 -1.134 RESID 59 (C): HA 4.420 4.420 4.372 0.048 RESID 59 (C): C 176.300 176.300 176.520 -0.220 RESID 59 (C): CA 60.800 60.800 59.072 1.728 RESID 59 (C): CB 29.500 29.500 27.447 2.053 RESID 60 (K): N 126.400 126.400 128.780 -2.380 RESID 60 (K): HA 4.160 4.160 3.908 0.252 RESID 60 (K): C 176.800 176.800 176.124 0.676 RESID 60 (K): CA 57.100 57.100 58.788 -1.688 RESID 60 (K): CB 32.400 32.400 31.617 0.783 RESID 61 (Y): N 121.900 121.900 116.868 5.032 RESID 61 (Y): HA 4.510 4.510 4.471 0.039 RESID 61 (Y): C 174.300 174.300 176.240 -1.940 RESID 61 (Y): CA 57.700 57.700 58.378 -0.678 RESID 61 (Y): CB 38.000 38.000 38.999 -0.999 RESID 62 (C): N 122.800 122.800 117.625 5.175 RESID 62 (C): HA 5.070 5.070 5.024 0.046 RESID 62 (C): CA 58.200 58.200 55.141 3.059 RESID 62 (C): CB 29.600 29.600 28.960 0.640 RESID 63 (P): HA 4.570 4.570 4.206 0.364 RESID 63 (P): C 176.500 176.500 176.889 -0.389 RESID 63 (P): CA 64.100 64.100 63.302 0.798 RESID 63 (P): CB 31.900 31.900 31.490 0.410 RESID 64 (A): N 125.400 125.400 123.342 2.058 RESID 64 (A): HA 4.030 4.030 3.992 0.038 RESID 64 (A): C 176.100 176.100 176.084 0.016 RESID 64 (A): CA 53.900 53.900 52.359 1.541 RESID 64 (A): CB 20.200 20.200 18.390 1.810 RESID 65 (T): N 113.200 113.200 119.606 -6.406 RESID 65 (T): HA 4.440 4.440 4.241 0.199 RESID 65 (T): C 171.400 171.400 173.562 -2.162 RESID 65 (T): CA 61.400 61.400 62.131 -0.731 RESID 65 (T): CB 71.600 71.600 69.221 2.380 RESID 66 (F): N 120.900 120.900 125.835 -4.935 RESID 66 (F): HA 4.420 4.420 4.538 -0.118 RESID 66 (F): CA 57.200 57.200 56.577 0.623 RESID 66 (F): CB 42.700 42.700 41.368 1.332 RESID 67 (Y): HA 5.280 5.280 4.908 0.372 RESID 67 (Y): C 174.800 174.800 175.215 -0.415 RESID 67 (Y): CA 57.800 57.800 57.600 0.200 RESID 67 (Y): CB 38.500 38.500 39.236 -0.737 RESID 68 (S): N 112.800 112.800 115.814 -3.014 RESID 68 (S): HA 4.440 4.440 4.986 -0.546 RESID 68 (S): C 172.200 172.200 174.281 -2.081 RESID 68 (S): CA 57.000 57.000 57.115 -0.115 RESID 68 (S): CB 66.400 66.400 66.743 -0.343 RESID 69 (S): N 117.800 117.800 119.531 -1.731 RESID 69 (S): HA 3.630 3.630 3.812 -0.182 RESID 69 (S): CA 61.900 61.900 62.083 -0.183 RESID 69 (S): CB 60.900 60.900 60.953 -0.053 RESID 70 (P): HA 4.260 4.260 4.333 -0.073 RESID 70 (P): C 179.000 179.000 178.725 0.275 RESID 70 (P): CA 65.700 65.700 65.034 0.666 RESID 70 (P): CB 31.000 31.000 31.357 -0.357 RESID 71 (G): N 105.000 105.000 107.056 -2.056 RESID 71 (G): C 175.700 175.700 175.898 -0.198 RESID 71 (G): CA 46.700 46.700 46.317 0.383 RESID 72 (L): N 123.600 123.600 122.049 1.551 RESID 72 (L): HA 3.490 3.490 4.017 -0.527 RESID 72 (L): C 177.900 177.900 178.862 -0.962 RESID 72 (L): CA 57.800 57.800 57.176 0.624 RESID 72 (L): CB 40.300 40.300 41.708 -1.407 RESID 73 (T): N 117.100 117.100 113.626 3.474 RESID 73 (T): HA 3.710 3.710 3.932 -0.222 RESID 73 (T): C 176.100 176.100 176.819 -0.719 RESID 73 (T): CA 67.300 67.300 66.385 0.915 RESID 73 (T): CB 68.700 68.700 68.641 0.058 RESID 74 (R): N 120.200 120.200 120.313 -0.113 RESID 74 (R): HA 3.980 3.980 3.951 0.029 RESID 74 (R): C 178.500 178.500 178.240 0.260 RESID 74 (R): CA 59.600 59.600 59.077 0.523 RESID 74 (R): CB 30.100 30.100 29.188 0.912 RESID 75 (H): N 118.700 118.700 119.519 -0.819 RESID 75 (H): HA 4.270 4.270 4.427 -0.157 RESID 75 (H): C 176.900 176.900 177.780 -0.880 RESID 75 (H): CA 59.600 59.600 59.755 -0.155 RESID 75 (H): CB 28.900 28.900 30.403 -1.503 RESID 76 (I): N 121.600 121.600 118.622 2.978 RESID 76 (I): HA 3.420 3.420 3.957 -0.537 RESID 76 (I): C 177.800 177.800 177.145 0.655 RESID 76 (I): CA 66.300 66.300 64.800 1.500 RESID 76 (I): CB 38.000 38.000 37.876 0.124 RESID 77 (N): N 115.900 115.900 116.316 -0.416 RESID 77 (N): HA 4.270 4.270 4.572 -0.302 RESID 77 (N): C 176.400 176.400 176.716 -0.316 RESID 77 (N): CA 55.800 55.800 55.762 0.038 RESID 77 (N): CB 38.400 38.400 38.935 -0.535 RESID 78 (K): N 116.200 116.200 119.535 -3.335 RESID 78 (K): HA 4.170 4.170 4.287 -0.117 RESID 78 (K): C 178.400 178.400 177.105 1.295 RESID 78 (K): CA 58.100 58.100 58.704 -0.604 RESID 78 (K): CB 34.000 34.000 33.822 0.178 RESID 79 (C): N 113.900 113.900 116.938 -3.038 RESID 79 (C): HA 4.090 4.090 4.572 -0.482 RESID 79 (C): C 174.200 174.200 174.159 0.041 RESID 79 (C): CA 60.700 60.700 58.982 1.718 RESID 79 (C): CB 28.000 28.000 29.078 -1.078 RESID 80 (H): N 117.000 117.000 118.938 -1.938 RESID 80 (H): HA 5.280 5.280 4.837 0.443 RESID 80 (H): CA 51.700 51.700 53.390 -1.690 RESID 80 (H): CB 28.700 28.700 31.589 -2.889 RESID 81 (P): HA 4.320 4.320 4.607 -0.287 RESID 81 (P): C 178.100 178.100 177.334 0.766 RESID 81 (P): CA 64.700 64.700 63.839 0.861 RESID 81 (P): CB 31.500 31.500 32.031 -0.530 RESID 82 (S): N 114.100 114.100 116.418 -2.318 RESID 82 (S): HA 4.340 4.340 4.486 -0.146 RESID 82 (S): C 174.900 174.900 173.574 1.326 RESID 82 (S): CA 59.000 59.000 57.796 1.204 RESID 82 (S): CB 63.300 63.300 61.697 1.603 RESID 83 (E): N 120.600 120.600 124.846 -4.246 RESID 83 (E): HA 4.230 4.230 3.517 0.713 RESID 83 (E): C 176.300 176.300 175.474 0.826 RESID 83 (E): CA 56.100 56.100 56.197 -0.097 RESID 83 (E): CB 29.400 29.400 27.970 1.430 RESID 84 (N): N 119.100 119.100 119.376 -0.276 RESID 84 (N): HA 4.710 4.710 4.485 0.225 RESID 84 (N): C 174.100 174.100 173.853 0.247 RESID 84 (N): CA 53.200 53.200 54.107 -0.907 RESID 84 (N): CB 39.000 39.000 38.274 0.726 N HA C CA CB H RESID 12 (G): -2.412 ----- -0.499 -0.086 ----- ----- RESID 13 (D): 1.791 0.156 1.202 0.033 0.333 ----- RESID 14 (G): -3.005 ----- 1.497 0.571 ----- ----- RESID 15 (E): -2.852 -0.139 -0.115 1.024 0.239 ----- RESID 16 (G): -4.367 ----- -0.173 1.024 ----- ----- RESID 17 (A): -1.509 -0.007 0.487 -0.536 -0.140 ----- RESID 18 (G): 1.401 ----- 0.923 0.782 ----- ----- RESID 19 (V): -0.174 -0.638 1.560 1.253 -1.230 ----- RESID 20 (L): 7.297 -0.620 1.673 0.847 -1.282 ----- RESID 21 (G): 1.634 ----- 1.771 0.465 ----- ----- RESID 22 (L): -0.108 0.015 -0.543 -0.460 -0.449 ----- RESID 23 (S): -2.489 0.301 -0.054 -1.882 1.134 ----- RESID 24 (A): -1.228 0.018 1.266 0.264 0.812 ----- RESID 25 (S): -1.561 -0.231 0.320 0.665 -1.465 ----- RESID 26 (A): 0.281 -0.136 0.307 1.173 -0.176 ----- RESID 27 (E): -0.819 -0.013 -0.434 -0.247 1.769 ----- RESID 28 (C): -4.784 -0.083 -1.101 0.979 -2.082 ----- RESID 29 (H): 3.091 0.068 0.504 -0.904 1.713 ----- RESID 30 (L): -3.422 0.059 1.268 0.010 0.301 ----- RESID 31 (C): 2.154 -0.009 -121.020 0.211 2.925 ----- RESID 32 (P): ----- 0.005 0.094 -0.630 1.523 ----- RESID 33 (V): 6.664 -0.421 1.852 2.952 -0.564 ----- RESID 34 (C): -0.188 0.276 2.392 1.392 2.072 ----- RESID 35 (G): 3.031 ----- -0.345 0.326 ----- ----- RESID 36 (E): -0.897 -0.093 -0.356 1.840 -0.890 ----- RESID 37 (S): -4.015 -0.073 0.009 -0.044 1.247 ----- RESID 38 (F): -5.858 -0.097 ----- 0.048 1.725 ----- RESID 39 (A): ----- 0.382 -1.002 -1.288 0.619 ----- RESID 40 (S): -7.205 -0.061 -1.420 -1.658 2.241 ----- RESID 41 (K): -2.881 -0.674 0.529 -0.030 -0.200 ----- RESID 42 (G): -0.779 ----- 1.157 0.237 ----- ----- RESID 43 (A): 0.706 0.045 1.143 0.833 1.026 ----- RESID 44 (Q): 3.709 -1.510 -0.212 1.069 -1.400 ----- RESID 45 (E): 0.394 -0.350 0.157 0.943 0.087 ----- RESID 46 (R): 1.436 -0.131 -0.509 0.126 0.563 ----- RESID 47 (H): -1.182 -0.209 -0.720 0.101 -2.378 ----- RESID 48 (L): 2.107 -0.333 -0.290 1.302 0.616 ----- RESID 49 (R): -1.637 -0.202 -0.016 0.070 0.221 ----- RESID 50 (L): -1.406 -0.122 0.534 1.026 0.079 ----- RESID 51 (L): 0.263 0.276 0.551 -1.290 -0.479 ----- RESID 52 (H): 0.003 0.700 1.005 -2.276 -2.263 ----- RESID 53 (A): -0.952 -0.397 2.182 1.906 1.467 ----- RESID 54 (A): -6.508 0.100 -0.580 -0.179 -0.694 ----- RESID 55 (Q): 0.536 0.126 -2.565 -0.386 0.456 ----- RESID 56 (V): 0.245 0.288 -0.070 -0.539 1.573 ----- RESID 57 (F): 0.167 -0.108 ----- 0.304 0.227 ----- RESID 58 (P): ----- 0.073 -0.820 -0.207 0.859 ----- RESID 59 (C): -1.134 0.048 -0.220 1.728 2.053 ----- RESID 60 (K): -2.380 0.252 0.676 -1.688 0.783 ----- RESID 61 (Y): 5.032 0.039 -1.940 -0.678 -0.999 ----- RESID 62 (C): 5.175 0.046 ----- 3.059 0.640 ----- RESID 63 (P): ----- 0.364 -0.389 0.798 0.410 ----- RESID 64 (A): 2.058 0.038 0.016 1.541 1.810 ----- RESID 65 (T): -6.406 0.199 -2.162 -0.731 2.380 ----- RESID 66 (F): -4.935 -0.118 ----- 0.623 1.332 ----- RESID 67 (Y): ----- 0.372 -0.415 0.200 -0.737 ----- RESID 68 (S): -3.014 -0.546 -2.081 -0.115 -0.343 ----- RESID 69 (S): -1.731 -0.182 ----- -0.183 -0.053 ----- RESID 70 (P): ----- -0.073 0.275 0.666 -0.357 ----- RESID 71 (G): -2.056 ----- -0.198 0.383 ----- ----- RESID 72 (L): 1.551 -0.527 -0.962 0.624 -1.407 ----- RESID 73 (T): 3.474 -0.222 -0.719 0.915 0.058 ----- RESID 74 (R): -0.113 0.029 0.260 0.523 0.912 ----- RESID 75 (H): -0.819 -0.157 -0.880 -0.155 -1.503 ----- RESID 76 (I): 2.978 -0.537 0.655 1.500 0.124 ----- RESID 77 (N): -0.416 -0.302 -0.316 0.038 -0.535 ----- RESID 78 (K): -3.335 -0.117 1.295 -0.604 0.178 ----- RESID 79 (C): -3.038 -0.482 0.041 1.718 -1.078 ----- RESID 80 (H): -1.938 0.443 ----- -1.690 -2.889 ----- RESID 81 (P): ----- -0.287 0.766 0.861 -0.530 ----- RESID 82 (S): -2.318 -0.146 1.326 1.204 1.603 ----- RESID 83 (E): -4.246 0.713 0.826 -0.097 1.430 ----- RESID 84 (N): -0.276 0.225 0.247 -0.907 0.726 ----- DATA CS_STAT_INFO N RMS: 3.061 ppm Count: 66 Average Difference: 0.655 +/- 3.013 ppm DATA CS_STAT_INFO HA RMS: 0.335 ppm Count: 74 Average Difference: 0.055 +/- 0.332 ppm DATA CS_STAT_INFO C RMS: 14.711 ppm Count: 68 Average Difference: 1.663 +/- 14.726 ppm DATA CS_STAT_INFO CA RMS: 1.054 ppm Count: 74 Average Difference: -0.280 +/- 1.023 ppm DATA CS_STAT_INFO CB RMS: 1.255 ppm Count: 66 Average Difference: -0.223 +/- 1.244 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 11 (M): HA 4.440 4.440 4.886 -0.446 RESID 11 (M): C 176.600 176.600 174.627 1.973 RESID 11 (M): CA 55.600 55.600 54.715 0.884 RESID 11 (M): CB 32.700 32.700 34.671 -1.971 RESID 12 (G): N 110.000 110.000 107.893 2.107 RESID 12 (G): C 173.900 173.900 173.832 0.068 RESID 12 (G): CA 45.300 45.300 45.037 0.263 RESID 13 (D): N 120.500 120.500 122.051 -1.551 RESID 13 (D): HA 4.640 4.640 4.744 -0.104 RESID 13 (D): C 176.900 176.900 176.405 0.495 RESID 13 (D): CA 54.500 54.500 53.618 0.882 RESID 13 (D): CB 41.400 41.400 42.158 -0.758 RESID 14 (G): N 109.300 109.300 107.452 1.848 RESID 14 (G): C 174.500 174.500 172.881 1.619 RESID 14 (G): CA 45.500 45.500 45.037 0.463 RESID 15 (E): N 120.600 120.600 120.690 -0.090 RESID 15 (E): HA 4.280 4.280 4.545 -0.265 RESID 15 (E): C 177.200 177.200 175.519 1.681 RESID 15 (E): CA 56.800 56.800 56.437 0.363 RESID 15 (E): CB 30.100 30.100 30.827 -0.727 RESID 16 (G): N 109.900 109.900 113.233 -3.333 RESID 16 (G): C 174.100 174.100 172.754 1.346 RESID 16 (G): CA 45.500 45.500 45.454 0.046 RESID 17 (A): N 123.500 123.500 123.589 -0.089 RESID 17 (A): HA 4.300 4.300 4.662 -0.362 RESID 17 (A): C 178.300 178.300 176.932 1.368 RESID 17 (A): CA 52.800 52.800 51.399 1.401 RESID 17 (A): CB 19.300 19.300 20.250 -0.950 RESID 18 (G): N 108.000 108.000 106.444 1.556 RESID 18 (G): C 174.400 174.400 174.666 -0.266 RESID 18 (G): CA 45.400 45.400 45.367 0.033 RESID 19 (V): N 119.100 119.100 118.069 1.031 RESID 19 (V): HA 4.090 4.090 4.503 -0.413 RESID 19 (V): C 176.400 176.400 175.257 1.143 RESID 19 (V): CA 62.500 62.500 61.042 1.458 RESID 19 (V): CB 32.500 32.500 33.102 -0.602 RESID 20 (L): N 125.100 125.100 122.310 2.790 RESID 20 (L): HA 4.330 4.330 4.607 -0.277 RESID 20 (L): C 177.900 177.900 176.749 1.151 RESID 20 (L): CA 55.400 55.400 54.708 0.692 RESID 20 (L): CB 42.200 42.200 42.037 0.163 RESID 21 (G): N 109.300 109.300 111.088 -1.788 RESID 21 (G): C 174.200 174.200 174.750 -0.550 RESID 21 (G): CA 45.400 45.400 44.896 0.504 RESID 22 (L): N 121.600 121.600 124.550 -2.950 RESID 22 (L): HA 4.370 4.370 4.190 0.180 RESID 22 (L): C 177.600 177.600 178.007 -0.407 RESID 22 (L): CA 55.200 55.200 56.658 -1.458 RESID 22 (L): CB 42.500 42.500 42.312 0.188 RESID 23 (S): N 116.500 116.500 113.235 3.265 RESID 23 (S): HA 4.440 4.440 4.347 0.093 RESID 23 (S): C 174.300 174.300 174.395 -0.095 RESID 23 (S): CA 58.300 58.300 58.452 -0.152 RESID 23 (S): CB 63.800 63.800 64.858 -1.058 RESID 24 (A): N 126.000 126.000 125.848 0.152 RESID 24 (A): HA 4.350 4.350 4.090 0.260 RESID 24 (A): C 177.700 177.700 177.020 0.680 RESID 24 (A): CA 52.700 52.700 53.070 -0.370 RESID 24 (A): CB 19.400 19.400 18.054 1.346 RESID 25 (S): N 114.700 114.700 115.000 -0.300 RESID 25 (S): HA 4.430 4.430 4.429 0.001 RESID 25 (S): C 174.200 174.200 174.383 -0.183 RESID 25 (S): CA 58.200 58.200 58.650 -0.450 RESID 25 (S): CB 63.900 63.900 63.542 0.358 RESID 26 (A): N 125.900 125.900 124.888 1.012 RESID 26 (A): HA 4.340 4.340 4.356 -0.016 RESID 26 (A): C 177.400 177.400 177.783 -0.383 RESID 26 (A): CA 52.500 52.500 52.368 0.132 RESID 26 (A): CB 19.400 19.400 19.569 -0.169 RESID 27 (E): N 120.100 120.100 122.520 -2.420 RESID 27 (E): HA 4.240 4.240 4.240 0.000 RESID 27 (E): C 175.400 175.400 175.309 0.091 RESID 27 (E): CA 56.200 56.200 56.204 -0.004 RESID 27 (E): CB 30.700 30.700 27.534 3.166 RESID 28 (C): N 119.400 119.400 119.591 -0.191 RESID 28 (C): HA 4.590 4.590 4.395 0.195 RESID 28 (C): C 173.000 173.000 173.327 -0.327 RESID 28 (C): CA 57.900 57.900 57.961 -0.061 RESID 28 (C): CB 28.700 28.700 31.936 -3.236 RESID 29 (H): N 124.500 124.500 120.509 3.991 RESID 29 (H): HA 4.640 4.640 4.608 0.032 RESID 29 (H): C 174.700 174.700 174.502 0.198 RESID 29 (H): CA 55.300 55.300 56.802 -1.502 RESID 29 (H): CB 32.400 32.400 29.139 3.261 RESID 30 (L): N 123.900 123.900 125.089 -1.189 RESID 30 (L): HA 5.070 5.070 5.288 -0.218 RESID 30 (L): C 178.500 178.500 176.967 1.533 RESID 30 (L): CA 53.800 53.800 52.987 0.813 RESID 30 (L): CB 43.700 43.700 43.453 0.247 RESID 31 (C): N 126.700 126.700 126.357 0.343 RESID 31 (C): HA 4.810 4.810 4.457 0.353 RESID 31 (C): C 53.800 53.800 174.822 -121.022 RESID 31 (C): CA 57.100 57.100 57.414 -0.314 RESID 31 (C): CB 30.300 30.300 26.114 4.186 RESID 32 (P): HA 4.460 4.460 4.195 0.265 RESID 32 (P): C 176.000 176.000 177.052 -1.052 RESID 32 (P): CA 64.000 64.000 65.803 -1.804 RESID 32 (P): CB 32.200 32.200 31.826 0.374 RESID 33 (V): N 122.000 122.000 112.945 9.055 RESID 33 (V): HA 3.810 3.810 3.940 -0.130 RESID 33 (V): C 176.700 176.700 176.593 0.107 RESID 33 (V): CA 64.800 64.800 63.392 1.408 RESID 33 (V): CB 32.700 32.700 31.550 1.149 RESID 34 (C): N 117.100 117.100 117.494 -0.394 RESID 34 (C): HA 5.170 5.170 4.639 0.531 RESID 34 (C): C 176.800 176.800 174.989 1.811 RESID 34 (C): CA 58.500 58.500 56.338 2.162 RESID 34 (C): CB 32.700 32.700 28.786 3.914 RESID 35 (G): N 112.500 112.500 110.728 1.772 RESID 35 (G): C 173.200 173.200 173.623 -0.423 RESID 35 (G): CA 46.400 46.400 46.162 0.238 RESID 36 (E): N 122.500 122.500 124.210 -1.710 RESID 36 (E): HA 3.990 3.990 4.217 -0.227 RESID 36 (E): C 173.800 173.800 174.555 -0.755 RESID 36 (E): CA 57.900 57.900 54.878 3.022 RESID 36 (E): CB 30.500 30.500 32.331 -1.831 RESID 37 (S): N 116.300 116.300 121.330 -5.030 RESID 37 (S): HA 4.820 4.820 4.278 0.542 RESID 37 (S): C 173.300 173.300 173.246 0.054 RESID 37 (S): CA 57.200 57.200 59.157 -1.957 RESID 37 (S): CB 65.300 65.300 62.760 2.540 RESID 38 (F): N 120.000 120.000 125.356 -5.356 RESID 38 (F): HA 4.650 4.650 4.771 -0.121 RESID 38 (F): CA 57.400 57.400 57.237 0.163 RESID 38 (F): CB 44.000 44.000 41.440 2.560 RESID 39 (A): HA 4.590 4.590 4.280 0.310 RESID 39 (A): C 176.700 176.700 177.914 -1.214 RESID 39 (A): CA 52.700 52.700 53.876 -1.176 RESID 39 (A): CB 19.400 19.400 18.860 0.540 RESID 40 (S): N 107.500 107.500 115.573 -8.073 RESID 40 (S): HA 4.560 4.560 4.535 0.025 RESID 40 (S): C 173.400 173.400 174.540 -1.140 RESID 40 (S): CA 56.100 56.100 58.004 -1.903 RESID 40 (S): CB 66.400 66.400 63.630 2.770 RESID 41 (K): N 124.400 124.400 128.287 -3.887 RESID 41 (K): HA 3.440 3.440 3.879 -0.439 RESID 41 (K): C 178.600 178.600 178.071 0.529 RESID 41 (K): CA 58.200 58.200 58.766 -0.566 RESID 41 (K): CB 32.100 32.100 32.152 -0.052 RESID 42 (G): N 105.900 105.900 105.766 0.134 RESID 42 (G): C 176.700 176.700 175.566 1.134 RESID 42 (G): CA 46.900 46.900 46.616 0.284 RESID 43 (A): N 123.500 123.500 123.260 0.240 RESID 43 (A): HA 4.050 4.050 4.028 0.022 RESID 43 (A): C 179.700 179.700 178.856 0.844 RESID 43 (A): CA 54.700 54.700 54.032 0.668 RESID 43 (A): CB 18.800 18.800 18.116 0.684 RESID 44 (Q): N 121.800 121.800 118.027 3.773 RESID 44 (Q): HA 2.600 2.600 3.175 -0.575 RESID 44 (Q): C 177.500 177.500 177.816 -0.316 RESID 44 (Q): CA 59.400 59.400 58.455 0.945 RESID 44 (Q): CB 27.600 27.600 28.631 -1.031 RESID 45 (E): N 120.200 120.200 118.466 1.734 RESID 45 (E): HA 3.770 3.770 4.023 -0.253 RESID 45 (E): C 179.000 179.000 178.983 0.017 RESID 45 (E): CA 59.900 59.900 58.918 0.982 RESID 45 (E): CB 29.400 29.400 29.063 0.337 RESID 46 (R): N 119.900 119.900 117.647 2.253 RESID 46 (R): HA 3.900 3.900 3.998 -0.098 RESID 46 (R): C 177.800 177.800 177.878 -0.078 RESID 46 (R): CA 59.600 59.600 59.260 0.340 RESID 46 (R): CB 30.100 30.100 29.546 0.554 RESID 47 (H): N 118.200 118.200 119.800 -1.600 RESID 47 (H): HA 4.140 4.140 4.436 -0.296 RESID 47 (H): C 176.300 176.300 177.449 -1.149 RESID 47 (H): CA 59.600 59.600 59.863 -0.263 RESID 47 (H): CB 27.900 27.900 30.233 -2.333 RESID 48 (L): N 120.000 120.000 119.376 0.624 RESID 48 (L): HA 3.810 3.810 4.182 -0.372 RESID 48 (L): C 178.500 178.500 178.405 0.095 RESID 48 (L): CA 59.200 59.200 57.726 1.474 RESID 48 (L): CB 42.700 42.700 41.989 0.712 RESID 49 (R): N 115.400 115.400 117.854 -2.454 RESID 49 (R): HA 3.900 3.900 4.039 -0.139 RESID 49 (R): C 177.600 177.600 177.939 -0.339 RESID 49 (R): CA 58.700 58.700 58.515 0.185 RESID 49 (R): CB 30.500 30.500 30.440 0.060 RESID 50 (L): N 117.200 117.200 118.164 -0.964 RESID 50 (L): HA 4.200 4.200 4.080 0.120 RESID 50 (L): C 179.000 179.000 178.441 0.559 RESID 50 (L): CA 56.800 56.800 57.020 -0.220 RESID 50 (L): CB 42.700 42.700 42.139 0.561 RESID 51 (L): N 117.800 117.800 115.921 1.879 RESID 51 (L): HA 4.270 4.270 4.199 0.071 RESID 51 (L): C 178.100 178.100 177.984 0.116 RESID 51 (L): CA 55.000 55.000 55.956 -0.956 RESID 51 (L): CB 41.200 41.200 42.886 -1.685 RESID 52 (H): N 115.300 115.300 115.961 -0.661 RESID 52 (H): HA 5.360 5.360 4.611 0.749 RESID 52 (H): C 175.000 175.000 174.885 0.115 RESID 52 (H): CA 52.800 52.800 55.277 -2.477 RESID 52 (H): CB 28.900 28.900 28.992 -0.092 RESID 53 (A): N 122.100 122.100 121.337 0.763 RESID 53 (A): HA 4.070 4.070 4.256 -0.186 RESID 53 (A): C 178.300 178.300 177.109 1.191 RESID 53 (A): CA 54.600 54.600 52.005 2.595 RESID 53 (A): CB 18.600 18.600 18.702 -0.102 RESID 54 (A): N 118.200 118.200 120.941 -2.741 RESID 54 (A): HA 4.290 4.290 3.982 0.308 RESID 54 (A): C 177.700 177.700 178.821 -1.121 RESID 54 (A): CA 52.800 52.800 53.996 -1.196 RESID 54 (A): CB 19.000 19.000 18.714 0.286 RESID 55 (Q): N 118.200 118.200 115.309 2.891 RESID 55 (Q): HA 4.380 4.380 4.151 0.229 RESID 55 (Q): C 173.700 173.700 176.287 -2.587 RESID 55 (Q): CA 55.500 55.500 56.548 -1.048 RESID 55 (Q): CB 30.300 30.300 29.515 0.785 RESID 56 (V): N 115.300 115.300 113.671 1.629 RESID 56 (V): HA 4.410 4.410 4.268 0.142 RESID 56 (V): C 174.500 174.500 174.868 -0.368 RESID 56 (V): CA 60.900 60.900 60.787 0.113 RESID 56 (V): CB 33.900 33.900 32.667 1.233 RESID 57 (F): N 122.700 122.700 122.100 0.600 RESID 57 (F): HA 4.830 4.830 4.951 -0.121 RESID 57 (F): CA 55.200 55.200 55.200 0.000 RESID 57 (F): CB 40.000 40.000 39.586 0.414 RESID 58 (P): HA 4.720 4.720 4.676 0.044 RESID 58 (P): C 175.700 175.700 176.160 -0.460 RESID 58 (P): CA 62.100 62.100 62.382 -0.282 RESID 58 (P): CB 32.300 32.300 32.404 -0.104 RESID 59 (C): N 125.200 125.200 123.255 1.945 RESID 59 (C): HA 4.420 4.420 4.582 -0.162 RESID 59 (C): C 176.300 176.300 176.153 0.147 RESID 59 (C): CA 60.800 60.800 59.831 0.969 RESID 59 (C): CB 29.500 29.500 27.141 2.359 RESID 60 (K): N 126.400 126.400 128.585 -2.185 RESID 60 (K): HA 4.160 4.160 4.191 -0.031 RESID 60 (K): C 176.800 176.800 175.555 1.245 RESID 60 (K): CA 57.100 57.100 57.287 -0.187 RESID 60 (K): CB 32.400 32.400 31.003 1.397 RESID 61 (Y): N 121.900 121.900 116.537 5.363 RESID 61 (Y): HA 4.510 4.510 4.663 -0.153 RESID 61 (Y): C 174.300 174.300 176.246 -1.946 RESID 61 (Y): CA 57.700 57.700 57.880 -0.180 RESID 61 (Y): CB 38.000 38.000 39.050 -1.050 RESID 62 (C): N 122.800 122.800 118.023 4.777 RESID 62 (C): HA 5.070 5.070 5.175 -0.105 RESID 62 (C): CA 58.200 58.200 55.258 2.942 RESID 62 (C): CB 29.600 29.600 30.091 -0.491 RESID 63 (P): HA 4.570 4.570 4.328 0.242 RESID 63 (P): C 176.500 176.500 175.769 0.731 RESID 63 (P): CA 64.100 64.100 63.624 0.476 RESID 63 (P): CB 31.900 31.900 29.991 1.909 RESID 64 (A): N 125.400 125.400 128.448 -3.048 RESID 64 (A): HA 4.030 4.030 4.329 -0.299 RESID 64 (A): C 176.100 176.100 175.243 0.857 RESID 64 (A): CA 53.900 53.900 51.953 1.946 RESID 64 (A): CB 20.200 20.200 20.788 -0.588 RESID 65 (T): N 113.200 113.200 119.979 -6.779 RESID 65 (T): HA 4.440 4.440 4.415 0.025 RESID 65 (T): C 171.400 171.400 173.170 -1.770 RESID 65 (T): CA 61.400 61.400 61.486 -0.086 RESID 65 (T): CB 71.600 71.600 69.299 2.301 RESID 66 (F): N 120.900 120.900 125.670 -4.770 RESID 66 (F): HA 4.420 4.420 4.826 -0.406 RESID 66 (F): CA 57.200 57.200 56.588 0.612 RESID 66 (F): CB 42.700 42.700 41.397 1.303 RESID 67 (Y): HA 5.280 5.280 4.435 0.845 RESID 67 (Y): C 174.800 174.800 175.101 -0.301 RESID 67 (Y): CA 57.800 57.800 60.341 -2.541 RESID 67 (Y): CB 38.500 38.500 39.745 -1.245 RESID 68 (S): N 112.800 112.800 111.768 1.032 RESID 68 (S): HA 4.440 4.440 4.958 -0.518 RESID 68 (S): C 172.200 172.200 174.511 -2.311 RESID 68 (S): CA 57.000 57.000 57.212 -0.213 RESID 68 (S): CB 66.400 66.400 66.654 -0.255 RESID 69 (S): N 117.800 117.800 119.311 -1.511 RESID 69 (S): HA 3.630 3.630 3.994 -0.364 RESID 69 (S): CA 61.900 61.900 63.614 -1.714 RESID 69 (S): CB 60.900 60.900 61.140 -0.240 RESID 70 (P): HA 4.260 4.260 4.221 0.039 RESID 70 (P): C 179.000 179.000 178.887 0.113 RESID 70 (P): CA 65.700 65.700 66.173 -0.473 RESID 70 (P): CB 31.000 31.000 31.219 -0.219 RESID 71 (G): N 105.000 105.000 104.843 0.157 RESID 71 (G): C 175.700 175.700 176.024 -0.324 RESID 71 (G): CA 46.700 46.700 46.470 0.230 RESID 72 (L): N 123.600 123.600 122.285 1.315 RESID 72 (L): HA 3.490 3.490 3.985 -0.495 RESID 72 (L): C 177.900 177.900 178.844 -0.944 RESID 72 (L): CA 57.800 57.800 57.475 0.325 RESID 72 (L): CB 40.300 40.300 41.754 -1.454 RESID 73 (T): N 117.100 117.100 114.669 2.431 RESID 73 (T): HA 3.710 3.710 4.039 -0.329 RESID 73 (T): C 176.100 176.100 176.660 -0.560 RESID 73 (T): CA 67.300 67.300 66.221 1.079 RESID 73 (T): CB 68.700 68.700 68.202 0.498 RESID 74 (R): N 120.200 120.200 121.032 -0.832 RESID 74 (R): HA 3.980 3.980 3.994 -0.014 RESID 74 (R): C 178.500 178.500 178.463 0.037 RESID 74 (R): CA 59.600 59.600 58.668 0.932 RESID 74 (R): CB 30.100 30.100 29.067 1.033 RESID 75 (H): N 118.700 118.700 119.221 -0.521 RESID 75 (H): HA 4.270 4.270 4.423 -0.153 RESID 75 (H): C 176.900 176.900 177.602 -0.702 RESID 75 (H): CA 59.600 59.600 59.630 -0.030 RESID 75 (H): CB 28.900 28.900 30.438 -1.538 RESID 76 (I): N 121.600 121.600 117.773 3.827 RESID 76 (I): HA 3.420 3.420 3.798 -0.378 RESID 76 (I): C 177.800 177.800 177.781 0.019 RESID 76 (I): CA 66.300 66.300 65.169 1.131 RESID 76 (I): CB 38.000 38.000 37.588 0.412 RESID 77 (N): N 115.900 115.900 116.590 -0.690 RESID 77 (N): HA 4.270 4.270 4.617 -0.347 RESID 77 (N): C 176.400 176.400 176.441 -0.041 RESID 77 (N): CA 55.800 55.800 55.534 0.266 RESID 77 (N): CB 38.400 38.400 39.040 -0.640 RESID 78 (K): N 116.200 116.200 119.464 -3.264 RESID 78 (K): HA 4.170 4.170 4.222 -0.052 RESID 78 (K): C 178.400 178.400 177.064 1.336 RESID 78 (K): CA 58.100 58.100 58.706 -0.606 RESID 78 (K): CB 34.000 34.000 33.544 0.456 RESID 79 (C): N 113.900 113.900 117.981 -4.081 RESID 79 (C): HA 4.090 4.090 4.473 -0.383 RESID 79 (C): C 174.200 174.200 174.263 -0.063 RESID 79 (C): CA 60.700 60.700 58.524 2.176 RESID 79 (C): CB 28.000 28.000 28.187 -0.187 RESID 80 (H): N 117.000 117.000 118.766 -1.766 RESID 80 (H): HA 5.280 5.280 4.712 0.568 RESID 80 (H): CA 51.700 51.700 54.232 -2.532 RESID 80 (H): CB 28.700 28.700 31.136 -2.436 RESID 81 (P): HA 4.320 4.320 4.808 -0.488 RESID 81 (P): C 178.100 178.100 176.985 1.115 RESID 81 (P): CA 64.700 64.700 63.418 1.282 RESID 81 (P): CB 31.500 31.500 32.277 -0.777 RESID 82 (S): N 114.100 114.100 112.912 1.188 RESID 82 (S): HA 4.340 4.340 4.336 0.004 RESID 82 (S): C 174.900 174.900 174.122 0.778 RESID 82 (S): CA 59.000 59.000 58.298 0.702 RESID 82 (S): CB 63.300 63.300 63.089 0.211 RESID 83 (E): N 120.600 120.600 123.250 -2.650 RESID 83 (E): HA 4.230 4.230 3.938 0.292 RESID 83 (E): C 176.300 176.300 175.624 0.676 RESID 83 (E): CA 56.100 56.100 56.882 -0.782 RESID 83 (E): CB 29.400 29.400 29.850 -0.450 RESID 84 (N): N 119.100 119.100 121.139 -2.039 RESID 84 (N): HA 4.710 4.710 4.573 0.137 RESID 84 (N): C 174.100 174.100 175.798 -1.698 RESID 84 (N): CA 53.200 53.200 53.650 -0.450 RESID 84 (N): CB 39.000 39.000 39.074 -0.074 N HA C CA CB H RESID 12 (G): 2.107 ----- 0.068 0.263 ----- ----- RESID 13 (D): -1.551 -0.104 0.495 0.882 -0.758 ----- RESID 14 (G): 1.848 ----- 1.619 0.463 ----- ----- RESID 15 (E): -0.090 -0.265 1.681 0.363 -0.727 ----- RESID 16 (G): -3.333 ----- 1.346 0.046 ----- ----- RESID 17 (A): -0.089 -0.362 1.368 1.401 -0.950 ----- RESID 18 (G): 1.556 ----- -0.266 0.033 ----- ----- RESID 19 (V): 1.031 -0.413 1.143 1.458 -0.602 ----- RESID 20 (L): 2.790 -0.277 1.151 0.692 0.163 ----- RESID 21 (G): -1.788 ----- -0.550 0.504 ----- ----- RESID 22 (L): -2.950 0.180 -0.407 -1.458 0.188 ----- RESID 23 (S): 3.265 0.093 -0.095 -0.152 -1.058 ----- RESID 24 (A): 0.152 0.260 0.680 -0.370 1.346 ----- RESID 25 (S): -0.300 0.001 -0.183 -0.450 0.358 ----- RESID 26 (A): 1.012 -0.016 -0.383 0.132 -0.169 ----- RESID 27 (E): -2.420 0.000 0.091 -0.004 3.166 ----- RESID 28 (C): -0.191 0.195 -0.327 -0.061 -3.236 ----- RESID 29 (H): 3.991 0.032 0.198 -1.502 3.261 ----- RESID 30 (L): -1.189 -0.218 1.533 0.813 0.247 ----- RESID 31 (C): 0.343 0.353 -121.022 -0.314 4.186 ----- RESID 32 (P): ----- 0.265 -1.052 -1.804 0.374 ----- RESID 33 (V): 9.055 -0.130 0.107 1.408 1.149 ----- RESID 34 (C): -0.394 0.531 1.811 2.162 3.914 ----- RESID 35 (G): 1.772 ----- -0.423 0.238 ----- ----- RESID 36 (E): -1.710 -0.227 -0.755 3.022 -1.831 ----- RESID 37 (S): -5.030 0.542 0.054 -1.957 2.540 ----- RESID 38 (F): -5.356 -0.121 ----- 0.163 2.560 ----- RESID 39 (A): ----- 0.310 -1.214 -1.176 0.540 ----- RESID 40 (S): -8.073 0.025 -1.140 -1.903 2.770 ----- RESID 41 (K): -3.887 -0.439 0.529 -0.566 -0.052 ----- RESID 42 (G): 0.134 ----- 1.134 0.284 ----- ----- RESID 43 (A): 0.240 0.022 0.844 0.668 0.684 ----- RESID 44 (Q): 3.773 -0.575 -0.316 0.945 -1.031 ----- RESID 45 (E): 1.734 -0.253 0.017 0.982 0.337 ----- RESID 46 (R): 2.253 -0.098 -0.078 0.340 0.554 ----- RESID 47 (H): -1.600 -0.296 -1.149 -0.263 -2.333 ----- RESID 48 (L): 0.624 -0.372 0.095 1.474 0.712 ----- RESID 49 (R): -2.454 -0.139 -0.339 0.185 0.060 ----- RESID 50 (L): -0.964 0.120 0.559 -0.220 0.561 ----- RESID 51 (L): 1.879 0.071 0.116 -0.956 -1.685 ----- RESID 52 (H): -0.661 0.749 0.115 -2.477 -0.092 ----- RESID 53 (A): 0.763 -0.186 1.191 2.595 -0.102 ----- RESID 54 (A): -2.741 0.308 -1.121 -1.196 0.286 ----- RESID 55 (Q): 2.891 0.229 -2.587 -1.048 0.785 ----- RESID 56 (V): 1.629 0.142 -0.368 0.113 1.233 ----- RESID 57 (F): 0.600 -0.121 ----- 0.000 0.414 ----- RESID 58 (P): ----- 0.044 -0.460 -0.282 -0.104 ----- RESID 59 (C): 1.945 -0.162 0.147 0.969 2.359 ----- RESID 60 (K): -2.185 -0.031 1.245 -0.187 1.397 ----- RESID 61 (Y): 5.363 -0.153 -1.946 -0.180 -1.050 ----- RESID 62 (C): 4.777 -0.105 ----- 2.942 -0.491 ----- RESID 63 (P): ----- 0.242 0.731 0.476 1.909 ----- RESID 64 (A): -3.048 -0.299 0.857 1.946 -0.588 ----- RESID 65 (T): -6.779 0.025 -1.770 -0.086 2.301 ----- RESID 66 (F): -4.770 -0.406 ----- 0.612 1.303 ----- RESID 67 (Y): ----- 0.845 -0.301 -2.541 -1.245 ----- RESID 68 (S): 1.032 -0.518 -2.311 -0.213 -0.255 ----- RESID 69 (S): -1.511 -0.364 ----- -1.714 -0.240 ----- RESID 70 (P): ----- 0.039 0.113 -0.473 -0.219 ----- RESID 71 (G): 0.157 ----- -0.324 0.230 ----- ----- RESID 72 (L): 1.315 -0.495 -0.944 0.325 -1.454 ----- RESID 73 (T): 2.431 -0.329 -0.560 1.079 0.498 ----- RESID 74 (R): -0.832 -0.014 0.037 0.932 1.033 ----- RESID 75 (H): -0.521 -0.153 -0.702 -0.030 -1.538 ----- RESID 76 (I): 3.827 -0.378 0.019 1.131 0.412 ----- RESID 77 (N): -0.690 -0.347 -0.041 0.266 -0.640 ----- RESID 78 (K): -3.264 -0.052 1.336 -0.606 0.456 ----- RESID 79 (C): -4.081 -0.383 -0.063 2.176 -0.187 ----- RESID 80 (H): -1.766 0.568 ----- -2.532 -2.436 ----- RESID 81 (P): ----- -0.488 1.115 1.282 -0.777 ----- RESID 82 (S): 1.188 0.004 0.778 0.702 0.211 ----- RESID 83 (E): -2.650 0.292 0.676 -0.782 -0.450 ----- RESID 84 (N): -2.039 0.137 -1.698 -0.450 -0.074 ----- DATA CS_STAT_INFO N RMS: 2.929 ppm Count: 66 Average Difference: 0.203 +/- 2.944 ppm DATA CS_STAT_INFO HA RMS: 0.301 ppm Count: 74 Average Difference: 0.039 +/- 0.301 ppm DATA CS_STAT_INFO C RMS: 14.709 ppm Count: 68 Average Difference: 1.734 +/- 14.715 ppm DATA CS_STAT_INFO CA RMS: 1.183 ppm Count: 74 Average Difference: -0.130 +/- 1.184 ppm DATA CS_STAT_INFO CB RMS: 1.496 ppm Count: 66 Average Difference: -0.241 +/- 1.488 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 11 (M): HA 4.440 4.440 4.441 -0.001 RESID 11 (M): C 176.600 176.600 177.356 -0.756 RESID 11 (M): CA 55.600 55.600 55.462 0.138 RESID 11 (M): CB 32.700 32.700 32.833 -0.133 RESID 12 (G): N 110.000 110.000 109.898 0.102 RESID 12 (G): C 173.900 173.900 174.201 -0.301 RESID 12 (G): CA 45.300 45.300 45.156 0.145 RESID 13 (D): N 120.500 120.500 117.993 2.507 RESID 13 (D): HA 4.640 4.640 4.584 0.056 RESID 13 (D): C 176.900 176.900 177.382 -0.482 RESID 13 (D): CA 54.500 54.500 54.341 0.159 RESID 13 (D): CB 41.400 41.400 41.840 -0.440 RESID 14 (G): N 109.300 109.300 108.750 0.550 RESID 14 (G): C 174.500 174.500 174.305 0.195 RESID 14 (G): CA 45.500 45.500 44.794 0.706 RESID 15 (E): N 120.600 120.600 118.405 2.195 RESID 15 (E): HA 4.280 4.280 3.910 0.370 RESID 15 (E): C 177.200 177.200 176.551 0.649 RESID 15 (E): CA 56.800 56.800 56.431 0.369 RESID 15 (E): CB 30.100 30.100 27.815 2.285 RESID 16 (G): N 109.900 109.900 107.507 2.393 RESID 16 (G): C 174.100 174.100 173.878 0.222 RESID 16 (G): CA 45.500 45.500 44.747 0.753 RESID 17 (A): N 123.500 123.500 125.386 -1.886 RESID 17 (A): HA 4.300 4.300 4.783 -0.483 RESID 17 (A): C 178.300 178.300 177.306 0.994 RESID 17 (A): CA 52.800 52.800 51.325 1.475 RESID 17 (A): CB 19.300 19.300 19.956 -0.656 RESID 18 (G): N 108.000 108.000 108.171 -0.171 RESID 18 (G): C 174.400 174.400 173.619 0.781 RESID 18 (G): CA 45.400 45.400 44.932 0.468 RESID 19 (V): N 119.100 119.100 122.280 -3.180 RESID 19 (V): HA 4.090 4.090 4.219 -0.129 RESID 19 (V): C 176.400 176.400 175.162 1.238 RESID 19 (V): CA 62.500 62.500 61.842 0.658 RESID 19 (V): CB 32.500 32.500 33.016 -0.515 RESID 20 (L): N 125.100 125.100 122.966 2.134 RESID 20 (L): HA 4.330 4.330 4.701 -0.371 RESID 20 (L): C 177.900 177.900 177.382 0.518 RESID 20 (L): CA 55.400 55.400 54.567 0.833 RESID 20 (L): CB 42.200 42.200 43.408 -1.208 RESID 21 (G): N 109.300 109.300 108.761 0.539 RESID 21 (G): C 174.200 174.200 174.424 -0.224 RESID 21 (G): CA 45.400 45.400 44.210 1.190 RESID 22 (L): N 121.600 121.600 122.346 -0.746 RESID 22 (L): HA 4.370 4.370 4.517 -0.147 RESID 22 (L): C 177.600 177.600 177.255 0.345 RESID 22 (L): CA 55.200 55.200 54.671 0.529 RESID 22 (L): CB 42.500 42.500 42.946 -0.446 RESID 23 (S): N 116.500 116.500 121.517 -5.017 RESID 23 (S): HA 4.440 4.440 4.550 -0.110 RESID 23 (S): C 174.300 174.300 174.300 0.000 RESID 23 (S): CA 58.300 58.300 58.203 0.097 RESID 23 (S): CB 63.800 63.800 62.769 1.031 RESID 24 (A): N 126.000 126.000 128.889 -2.889 RESID 24 (A): HA 4.350 4.350 4.708 -0.358 RESID 24 (A): C 177.700 177.700 176.413 1.287 RESID 24 (A): CA 52.700 52.700 51.896 0.804 RESID 24 (A): CB 19.400 19.400 20.362 -0.962 RESID 25 (S): N 114.700 114.700 116.580 -1.880 RESID 25 (S): HA 4.430 4.430 4.562 -0.132 RESID 25 (S): C 174.200 174.200 173.856 0.344 RESID 25 (S): CA 58.200 58.200 58.005 0.195 RESID 25 (S): CB 63.900 63.900 63.801 0.099 RESID 26 (A): N 125.900 125.900 124.215 1.685 RESID 26 (A): HA 4.340 4.340 4.193 0.147 RESID 26 (A): C 177.400 177.400 178.744 -1.344 RESID 26 (A): CA 52.500 52.500 53.522 -1.022 RESID 26 (A): CB 19.400 19.400 18.963 0.437 RESID 27 (E): N 120.100 120.100 120.712 -0.612 RESID 27 (E): HA 4.240 4.240 4.508 -0.268 RESID 27 (E): C 175.400 175.400 175.076 0.324 RESID 27 (E): CA 56.200 56.200 54.965 1.235 RESID 27 (E): CB 30.700 30.700 27.438 3.262 RESID 28 (C): N 119.400 119.400 117.449 1.951 RESID 28 (C): HA 4.590 4.590 3.952 0.638 RESID 28 (C): C 173.000 173.000 173.932 -0.932 RESID 28 (C): CA 57.900 57.900 60.800 -2.900 RESID 28 (C): CB 28.700 28.700 27.591 1.109 RESID 29 (H): N 124.500 124.500 119.202 5.298 RESID 29 (H): HA 4.640 4.640 4.579 0.061 RESID 29 (H): C 174.700 174.700 175.023 -0.323 RESID 29 (H): CA 55.300 55.300 56.477 -1.177 RESID 29 (H): CB 32.400 32.400 29.862 2.538 RESID 30 (L): N 123.900 123.900 124.732 -0.832 RESID 30 (L): HA 5.070 5.070 4.977 0.093 RESID 30 (L): C 178.500 178.500 177.344 1.156 RESID 30 (L): CA 53.800 53.800 53.668 0.132 RESID 30 (L): CB 43.700 43.700 43.444 0.256 RESID 31 (C): N 126.700 126.700 125.088 1.612 RESID 31 (C): HA 4.810 4.810 4.716 0.094 RESID 31 (C): C 53.800 53.800 175.509 -121.709 RESID 31 (C): CA 57.100 57.100 56.576 0.524 RESID 31 (C): CB 30.300 30.300 26.804 3.496 RESID 32 (P): HA 4.460 4.460 4.197 0.263 RESID 32 (P): C 176.000 176.000 176.638 -0.638 RESID 32 (P): CA 64.000 64.000 64.819 -0.819 RESID 32 (P): CB 32.200 32.200 31.349 0.851 RESID 33 (V): N 122.000 122.000 114.837 7.163 RESID 33 (V): HA 3.810 3.810 3.956 -0.146 RESID 33 (V): C 176.700 176.700 176.117 0.583 RESID 33 (V): CA 64.800 64.800 63.239 1.562 RESID 33 (V): CB 32.700 32.700 31.806 0.894 RESID 34 (C): N 117.100 117.100 117.622 -0.522 RESID 34 (C): HA 5.170 5.170 4.776 0.394 RESID 34 (C): C 176.800 176.800 174.915 1.885 RESID 34 (C): CA 58.500 58.500 56.881 1.619 RESID 34 (C): CB 32.700 32.700 29.794 2.906 RESID 35 (G): N 112.500 112.500 110.181 2.319 RESID 35 (G): C 173.200 173.200 173.670 -0.470 RESID 35 (G): CA 46.400 46.400 46.528 -0.128 RESID 36 (E): N 122.500 122.500 124.405 -1.905 RESID 36 (E): HA 3.990 3.990 4.091 -0.101 RESID 36 (E): C 173.800 173.800 174.705 -0.905 RESID 36 (E): CA 57.900 57.900 55.077 2.823 RESID 36 (E): CB 30.500 30.500 31.110 -0.610 RESID 37 (S): N 116.300 116.300 120.512 -4.212 RESID 37 (S): HA 4.820 4.820 4.326 0.494 RESID 37 (S): C 173.300 173.300 173.351 -0.051 RESID 37 (S): CA 57.200 57.200 59.267 -2.067 RESID 37 (S): CB 65.300 65.300 63.438 1.862 RESID 38 (F): N 120.000 120.000 122.070 -2.070 RESID 38 (F): HA 4.650 4.650 4.677 -0.027 RESID 38 (F): CA 57.400 57.400 57.616 -0.216 RESID 38 (F): CB 44.000 44.000 42.228 1.772 RESID 39 (A): HA 4.590 4.590 4.375 0.215 RESID 39 (A): C 176.700 176.700 177.647 -0.947 RESID 39 (A): CA 52.700 52.700 53.204 -0.504 RESID 39 (A): CB 19.400 19.400 18.898 0.503 RESID 40 (S): N 107.500 107.500 114.862 -7.362 RESID 40 (S): HA 4.560 4.560 4.651 -0.091 RESID 40 (S): C 173.400 173.400 175.378 -1.978 RESID 40 (S): CA 56.100 56.100 57.497 -1.397 RESID 40 (S): CB 66.400 66.400 64.476 1.924 RESID 41 (K): N 124.400 124.400 126.523 -2.123 RESID 41 (K): HA 3.440 3.440 4.016 -0.576 RESID 41 (K): C 178.600 178.600 178.774 -0.174 RESID 41 (K): CA 58.200 58.200 59.106 -0.906 RESID 41 (K): CB 32.100 32.100 32.360 -0.260 RESID 42 (G): N 105.900 105.900 106.587 -0.687 RESID 42 (G): C 176.700 176.700 176.086 0.614 RESID 42 (G): CA 46.900 46.900 46.613 0.287 RESID 43 (A): N 123.500 123.500 123.159 0.341 RESID 43 (A): HA 4.050 4.050 4.038 0.012 RESID 43 (A): C 179.700 179.700 178.923 0.777 RESID 43 (A): CA 54.700 54.700 54.299 0.401 RESID 43 (A): CB 18.800 18.800 18.271 0.529 RESID 44 (Q): N 121.800 121.800 117.829 3.971 RESID 44 (Q): HA 2.600 2.600 3.323 -0.723 RESID 44 (Q): C 177.500 177.500 177.888 -0.388 RESID 44 (Q): CA 59.400 59.400 58.516 0.884 RESID 44 (Q): CB 27.600 27.600 28.564 -0.964 RESID 45 (E): N 120.200 120.200 118.829 1.371 RESID 45 (E): HA 3.770 3.770 3.931 -0.161 RESID 45 (E): C 179.000 179.000 178.865 0.135 RESID 45 (E): CA 59.900 59.900 59.003 0.897 RESID 45 (E): CB 29.400 29.400 29.189 0.211 RESID 46 (R): N 119.900 119.900 117.832 2.068 RESID 46 (R): HA 3.900 3.900 3.983 -0.083 RESID 46 (R): C 177.800 177.800 178.596 -0.796 RESID 46 (R): CA 59.600 59.600 59.208 0.392 RESID 46 (R): CB 30.100 30.100 29.524 0.576 RESID 47 (H): N 118.200 118.200 118.861 -0.661 RESID 47 (H): HA 4.140 4.140 4.337 -0.197 RESID 47 (H): C 176.300 176.300 176.601 -0.301 RESID 47 (H): CA 59.600 59.600 59.483 0.117 RESID 47 (H): CB 27.900 27.900 29.742 -1.842 RESID 48 (L): N 120.000 120.000 119.256 0.744 RESID 48 (L): HA 3.810 3.810 4.403 -0.593 RESID 48 (L): C 178.500 178.500 178.698 -0.198 RESID 48 (L): CA 59.200 59.200 57.610 1.590 RESID 48 (L): CB 42.700 42.700 42.055 0.645 RESID 49 (R): N 115.400 115.400 118.064 -2.664 RESID 49 (R): HA 3.900 3.900 4.089 -0.189 RESID 49 (R): C 177.600 177.600 177.621 -0.021 RESID 49 (R): CA 58.700 58.700 58.378 0.322 RESID 49 (R): CB 30.500 30.500 29.696 0.804 RESID 50 (L): N 117.200 117.200 117.960 -0.760 RESID 50 (L): HA 4.200 4.200 4.131 0.069 RESID 50 (L): C 179.000 179.000 178.199 0.801 RESID 50 (L): CA 56.800 56.800 56.794 0.006 RESID 50 (L): CB 42.700 42.700 42.264 0.436 RESID 51 (L): N 117.800 117.800 115.505 2.295 RESID 51 (L): HA 4.270 4.270 4.296 -0.026 RESID 51 (L): C 178.100 178.100 178.453 -0.353 RESID 51 (L): CA 55.000 55.000 56.209 -1.208 RESID 51 (L): CB 41.200 41.200 42.694 -1.494 RESID 52 (H): N 115.300 115.300 117.757 -2.457 RESID 52 (H): HA 5.360 5.360 4.718 0.642 RESID 52 (H): C 175.000 175.000 174.505 0.495 RESID 52 (H): CA 52.800 52.800 54.322 -1.522 RESID 52 (H): CB 28.900 28.900 28.960 -0.060 RESID 53 (A): N 122.100 122.100 123.305 -1.205 RESID 53 (A): HA 4.070 4.070 4.174 -0.104 RESID 53 (A): C 178.300 178.300 178.115 0.185 RESID 53 (A): CA 54.600 54.600 53.567 1.033 RESID 53 (A): CB 18.600 18.600 18.721 -0.121 RESID 54 (A): N 118.200 118.200 120.724 -2.524 RESID 54 (A): HA 4.290 4.290 3.972 0.318 RESID 54 (A): C 177.700 177.700 178.879 -1.179 RESID 54 (A): CA 52.800 52.800 54.435 -1.635 RESID 54 (A): CB 19.000 19.000 18.500 0.500 RESID 55 (Q): N 118.200 118.200 114.735 3.465 RESID 55 (Q): HA 4.380 4.380 4.323 0.057 RESID 55 (Q): C 173.700 173.700 175.860 -2.160 RESID 55 (Q): CA 55.500 55.500 55.505 -0.005 RESID 55 (Q): CB 30.300 30.300 29.735 0.565 RESID 56 (V): N 115.300 115.300 112.844 2.456 RESID 56 (V): HA 4.410 4.410 4.239 0.171 RESID 56 (V): C 174.500 174.500 174.258 0.242 RESID 56 (V): CA 60.900 60.900 60.016 0.884 RESID 56 (V): CB 33.900 33.900 33.926 -0.026 RESID 57 (F): N 122.700 122.700 118.946 3.754 RESID 57 (F): HA 4.830 4.830 5.082 -0.252 RESID 57 (F): CA 55.200 55.200 55.105 0.095 RESID 57 (F): CB 40.000 40.000 39.883 0.117 RESID 58 (P): HA 4.720 4.720 4.813 -0.093 RESID 58 (P): C 175.700 175.700 176.728 -1.028 RESID 58 (P): CA 62.100 62.100 62.392 -0.292 RESID 58 (P): CB 32.300 32.300 31.536 0.764 RESID 59 (C): N 125.200 125.200 126.318 -1.118 RESID 59 (C): HA 4.420 4.420 4.359 0.061 RESID 59 (C): C 176.300 176.300 176.765 -0.465 RESID 59 (C): CA 60.800 60.800 59.254 1.546 RESID 59 (C): CB 29.500 29.500 27.474 2.026 RESID 60 (K): N 126.400 126.400 128.455 -2.055 RESID 60 (K): HA 4.160 4.160 3.987 0.173 RESID 60 (K): C 176.800 176.800 176.108 0.692 RESID 60 (K): CA 57.100 57.100 58.885 -1.785 RESID 60 (K): CB 32.400 32.400 31.621 0.779 RESID 61 (Y): N 121.900 121.900 117.892 4.008 RESID 61 (Y): HA 4.510 4.510 4.633 -0.123 RESID 61 (Y): C 174.300 174.300 176.337 -2.037 RESID 61 (Y): CA 57.700 57.700 58.074 -0.374 RESID 61 (Y): CB 38.000 38.000 39.088 -1.088 RESID 62 (C): N 122.800 122.800 117.761 5.039 RESID 62 (C): HA 5.070 5.070 5.128 -0.058 RESID 62 (C): CA 58.200 58.200 55.236 2.964 RESID 62 (C): CB 29.600 29.600 30.189 -0.589 RESID 63 (P): HA 4.570 4.570 4.343 0.227 RESID 63 (P): C 176.500 176.500 175.635 0.865 RESID 63 (P): CA 64.100 64.100 63.787 0.313 RESID 63 (P): CB 31.900 31.900 30.496 1.404 RESID 64 (A): N 125.400 125.400 127.174 -1.774 RESID 64 (A): HA 4.030 4.030 4.456 -0.426 RESID 64 (A): C 176.100 176.100 175.323 0.777 RESID 64 (A): CA 53.900 53.900 51.908 1.992 RESID 64 (A): CB 20.200 20.200 21.878 -1.678 RESID 65 (T): N 113.200 113.200 116.543 -3.343 RESID 65 (T): HA 4.440 4.440 4.475 -0.035 RESID 65 (T): C 171.400 171.400 173.760 -2.360 RESID 65 (T): CA 61.400 61.400 60.957 0.443 RESID 65 (T): CB 71.600 71.600 69.312 2.288 RESID 66 (F): N 120.900 120.900 124.636 -3.736 RESID 66 (F): HA 4.420 4.420 4.828 -0.408 RESID 66 (F): CA 57.200 57.200 57.089 0.111 RESID 66 (F): CB 42.700 42.700 42.211 0.489 RESID 67 (Y): HA 5.280 5.280 4.637 0.643 RESID 67 (Y): C 174.800 174.800 174.453 0.347 RESID 67 (Y): CA 57.800 57.800 59.086 -1.286 RESID 67 (Y): CB 38.500 38.500 38.930 -0.430 RESID 68 (S): N 112.800 112.800 113.405 -0.605 RESID 68 (S): HA 4.440 4.440 4.632 -0.192 RESID 68 (S): C 172.200 172.200 174.445 -2.245 RESID 68 (S): CA 57.000 57.000 56.825 0.175 RESID 68 (S): CB 66.400 66.400 66.760 -0.360 RESID 69 (S): N 117.800 117.800 119.408 -1.608 RESID 69 (S): HA 3.630 3.630 3.569 0.061 RESID 69 (S): CA 61.900 61.900 62.372 -0.472 RESID 69 (S): CB 60.900 60.900 60.997 -0.097 RESID 70 (P): HA 4.260 4.260 4.292 -0.032 RESID 70 (P): C 179.000 179.000 178.570 0.430 RESID 70 (P): CA 65.700 65.700 64.994 0.706 RESID 70 (P): CB 31.000 31.000 31.374 -0.374 RESID 71 (G): N 105.000 105.000 106.487 -1.487 RESID 71 (G): C 175.700 175.700 175.809 -0.109 RESID 71 (G): CA 46.700 46.700 46.318 0.382 RESID 72 (L): N 123.600 123.600 121.345 2.255 RESID 72 (L): HA 3.490 3.490 3.905 -0.415 RESID 72 (L): C 177.900 177.900 178.559 -0.659 RESID 72 (L): CA 57.800 57.800 57.777 0.023 RESID 72 (L): CB 40.300 40.300 41.637 -1.337 RESID 73 (T): N 117.100 117.100 113.206 3.894 RESID 73 (T): HA 3.710 3.710 4.010 -0.300 RESID 73 (T): C 176.100 176.100 176.611 -0.511 RESID 73 (T): CA 67.300 67.300 66.762 0.538 RESID 73 (T): CB 68.700 68.700 68.385 0.315 RESID 74 (R): N 120.200 120.200 121.032 -0.832 RESID 74 (R): HA 3.980 3.980 3.989 -0.009 RESID 74 (R): C 178.500 178.500 178.273 0.227 RESID 74 (R): CA 59.600 59.600 59.096 0.504 RESID 74 (R): CB 30.100 30.100 29.848 0.252 RESID 75 (H): N 118.700 118.700 119.751 -1.051 RESID 75 (H): HA 4.270 4.270 4.427 -0.157 RESID 75 (H): C 176.900 176.900 177.389 -0.489 RESID 75 (H): CA 59.600 59.600 60.151 -0.551 RESID 75 (H): CB 28.900 28.900 30.372 -1.472 RESID 76 (I): N 121.600 121.600 118.642 2.958 RESID 76 (I): HA 3.420 3.420 3.899 -0.479 RESID 76 (I): C 177.800 177.800 177.152 0.648 RESID 76 (I): CA 66.300 66.300 64.587 1.713 RESID 76 (I): CB 38.000 38.000 37.959 0.041 RESID 77 (N): N 115.900 115.900 116.355 -0.455 RESID 77 (N): HA 4.270 4.270 4.560 -0.290 RESID 77 (N): C 176.400 176.400 176.568 -0.168 RESID 77 (N): CA 55.800 55.800 55.339 0.461 RESID 77 (N): CB 38.400 38.400 38.466 -0.066 RESID 78 (K): N 116.200 116.200 119.103 -2.903 RESID 78 (K): HA 4.170 4.170 4.213 -0.043 RESID 78 (K): C 178.400 178.400 177.186 1.214 RESID 78 (K): CA 58.100 58.100 58.648 -0.548 RESID 78 (K): CB 34.000 34.000 33.532 0.468 RESID 79 (C): N 113.900 113.900 116.966 -3.066 RESID 79 (C): HA 4.090 4.090 4.558 -0.468 RESID 79 (C): C 174.200 174.200 173.988 0.212 RESID 79 (C): CA 60.700 60.700 59.038 1.662 RESID 79 (C): CB 28.000 28.000 28.569 -0.569 RESID 80 (H): N 117.000 117.000 120.628 -3.628 RESID 80 (H): HA 5.280 5.280 4.962 0.318 RESID 80 (H): CA 51.700 51.700 52.440 -0.740 RESID 80 (H): CB 28.700 28.700 31.317 -2.617 RESID 81 (P): HA 4.320 4.320 4.737 -0.417 RESID 81 (P): C 178.100 178.100 177.247 0.853 RESID 81 (P): CA 64.700 64.700 62.781 1.919 RESID 81 (P): CB 31.500 31.500 32.717 -1.217 RESID 82 (S): N 114.100 114.100 111.015 3.085 RESID 82 (S): HA 4.340 4.340 4.222 0.118 RESID 82 (S): C 174.900 174.900 173.898 1.002 RESID 82 (S): CA 59.000 59.000 60.447 -1.446 RESID 82 (S): CB 63.300 63.300 62.539 0.761 RESID 83 (E): N 120.600 120.600 120.994 -0.394 RESID 83 (E): HA 4.230 4.230 4.268 -0.038 RESID 83 (E): C 176.300 176.300 176.931 -0.631 RESID 83 (E): CA 56.100 56.100 55.878 0.222 RESID 83 (E): CB 29.400 29.400 29.326 0.074 RESID 84 (N): N 119.100 119.100 121.668 -2.568 RESID 84 (N): HA 4.710 4.710 4.371 0.339 RESID 84 (N): C 174.100 174.100 174.243 -0.143 RESID 84 (N): CA 53.200 53.200 53.607 -0.407 RESID 84 (N): CB 39.000 39.000 38.942 0.058 N HA C CA CB H RESID 12 (G): 0.102 ----- -0.301 0.145 ----- ----- RESID 13 (D): 2.507 0.056 -0.482 0.159 -0.440 ----- RESID 14 (G): 0.550 ----- 0.195 0.706 ----- ----- RESID 15 (E): 2.195 0.370 0.649 0.369 2.285 ----- RESID 16 (G): 2.393 ----- 0.222 0.753 ----- ----- RESID 17 (A): -1.886 -0.483 0.994 1.475 -0.656 ----- RESID 18 (G): -0.171 ----- 0.781 0.468 ----- ----- RESID 19 (V): -3.180 -0.129 1.238 0.658 -0.515 ----- RESID 20 (L): 2.134 -0.371 0.518 0.833 -1.208 ----- RESID 21 (G): 0.539 ----- -0.224 1.190 ----- ----- RESID 22 (L): -0.746 -0.147 0.345 0.529 -0.446 ----- RESID 23 (S): -5.017 -0.110 0.000 0.097 1.031 ----- RESID 24 (A): -2.889 -0.358 1.287 0.804 -0.962 ----- RESID 25 (S): -1.880 -0.132 0.344 0.195 0.099 ----- RESID 26 (A): 1.685 0.147 -1.344 -1.022 0.437 ----- RESID 27 (E): -0.612 -0.268 0.324 1.235 3.262 ----- RESID 28 (C): 1.951 0.638 -0.932 -2.900 1.109 ----- RESID 29 (H): 5.298 0.061 -0.323 -1.177 2.538 ----- RESID 30 (L): -0.832 0.093 1.156 0.132 0.256 ----- RESID 31 (C): 1.612 0.094 -121.709 0.524 3.496 ----- RESID 32 (P): ----- 0.263 -0.638 -0.819 0.851 ----- RESID 33 (V): 7.163 -0.146 0.583 1.562 0.894 ----- RESID 34 (C): -0.522 0.394 1.885 1.619 2.906 ----- RESID 35 (G): 2.319 ----- -0.470 -0.128 ----- ----- RESID 36 (E): -1.905 -0.101 -0.905 2.823 -0.610 ----- RESID 37 (S): -4.212 0.494 -0.051 -2.067 1.862 ----- RESID 38 (F): -2.070 -0.027 ----- -0.216 1.772 ----- RESID 39 (A): ----- 0.215 -0.947 -0.504 0.503 ----- RESID 40 (S): -7.362 -0.091 -1.978 -1.397 1.924 ----- RESID 41 (K): -2.123 -0.576 -0.174 -0.906 -0.260 ----- RESID 42 (G): -0.687 ----- 0.614 0.287 ----- ----- RESID 43 (A): 0.341 0.012 0.777 0.401 0.529 ----- RESID 44 (Q): 3.971 -0.723 -0.388 0.884 -0.964 ----- RESID 45 (E): 1.371 -0.161 0.135 0.897 0.211 ----- RESID 46 (R): 2.068 -0.083 -0.796 0.392 0.576 ----- RESID 47 (H): -0.661 -0.197 -0.301 0.117 -1.842 ----- RESID 48 (L): 0.744 -0.593 -0.198 1.590 0.645 ----- RESID 49 (R): -2.664 -0.189 -0.021 0.322 0.804 ----- RESID 50 (L): -0.760 0.069 0.801 0.006 0.436 ----- RESID 51 (L): 2.295 -0.026 -0.353 -1.208 -1.494 ----- RESID 52 (H): -2.457 0.642 0.495 -1.522 -0.060 ----- RESID 53 (A): -1.205 -0.104 0.185 1.033 -0.121 ----- RESID 54 (A): -2.524 0.318 -1.179 -1.635 0.500 ----- RESID 55 (Q): 3.465 0.057 -2.160 -0.005 0.565 ----- RESID 56 (V): 2.456 0.171 0.242 0.884 -0.026 ----- RESID 57 (F): 3.754 -0.252 ----- 0.095 0.117 ----- RESID 58 (P): ----- -0.093 -1.028 -0.292 0.764 ----- RESID 59 (C): -1.118 0.061 -0.465 1.546 2.026 ----- RESID 60 (K): -2.055 0.173 0.692 -1.785 0.779 ----- RESID 61 (Y): 4.008 -0.123 -2.037 -0.374 -1.088 ----- RESID 62 (C): 5.039 -0.058 ----- 2.964 -0.589 ----- RESID 63 (P): ----- 0.227 0.865 0.313 1.404 ----- RESID 64 (A): -1.774 -0.426 0.777 1.992 -1.678 ----- RESID 65 (T): -3.343 -0.035 -2.360 0.443 2.288 ----- RESID 66 (F): -3.736 -0.408 ----- 0.111 0.489 ----- RESID 67 (Y): ----- 0.643 0.347 -1.286 -0.430 ----- RESID 68 (S): -0.605 -0.192 -2.245 0.175 -0.360 ----- RESID 69 (S): -1.608 0.061 ----- -0.472 -0.097 ----- RESID 70 (P): ----- -0.032 0.430 0.706 -0.374 ----- RESID 71 (G): -1.487 ----- -0.109 0.382 ----- ----- RESID 72 (L): 2.255 -0.415 -0.659 0.023 -1.337 ----- RESID 73 (T): 3.894 -0.300 -0.511 0.538 0.315 ----- RESID 74 (R): -0.832 -0.009 0.227 0.504 0.252 ----- RESID 75 (H): -1.051 -0.157 -0.489 -0.551 -1.472 ----- RESID 76 (I): 2.958 -0.479 0.648 1.713 0.041 ----- RESID 77 (N): -0.455 -0.290 -0.168 0.461 -0.066 ----- RESID 78 (K): -2.903 -0.043 1.214 -0.548 0.468 ----- RESID 79 (C): -3.066 -0.468 0.212 1.662 -0.569 ----- RESID 80 (H): -3.628 0.318 ----- -0.740 -2.617 ----- RESID 81 (P): ----- -0.417 0.853 1.919 -1.217 ----- RESID 82 (S): 3.085 0.118 1.002 -1.446 0.761 ----- RESID 83 (E): -0.394 -0.038 -0.631 0.222 0.074 ----- RESID 84 (N): -2.568 0.339 -0.143 -0.407 0.058 ----- DATA CS_STAT_INFO N RMS: 2.736 ppm Count: 66 Average Difference: 0.073 +/- 2.756 ppm DATA CS_STAT_INFO HA RMS: 0.295 ppm Count: 74 Average Difference: 0.031 +/- 0.295 ppm DATA CS_STAT_INFO C RMS: 14.786 ppm Count: 68 Average Difference: 1.859 +/- 14.778 ppm DATA CS_STAT_INFO CA RMS: 1.096 ppm Count: 74 Average Difference: -0.211 +/- 1.083 ppm DATA CS_STAT_INFO CB RMS: 1.242 ppm Count: 66 Average Difference: -0.268 +/- 1.222 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 11 (M): HA 4.440 4.440 4.657 -0.217 RESID 11 (M): C 176.600 176.600 174.100 2.500 RESID 11 (M): CA 55.600 55.600 54.977 0.623 RESID 11 (M): CB 32.700 32.700 34.660 -1.960 RESID 12 (G): N 110.000 110.000 111.987 -1.987 RESID 12 (G): C 173.900 173.900 172.405 1.495 RESID 12 (G): CA 45.300 45.300 45.285 0.015 RESID 13 (D): N 120.500 120.500 121.358 -0.858 RESID 13 (D): HA 4.640 4.640 4.836 -0.196 RESID 13 (D): C 176.900 176.900 175.182 1.718 RESID 13 (D): CA 54.500 54.500 54.008 0.492 RESID 13 (D): CB 41.400 41.400 42.568 -1.168 RESID 14 (G): N 109.300 109.300 111.532 -2.232 RESID 14 (G): C 174.500 174.500 173.215 1.285 RESID 14 (G): CA 45.500 45.500 44.981 0.519 RESID 15 (E): N 120.600 120.600 121.933 -1.333 RESID 15 (E): HA 4.280 4.280 4.594 -0.314 RESID 15 (E): C 177.200 177.200 176.825 0.375 RESID 15 (E): CA 56.800 56.800 55.922 0.878 RESID 15 (E): CB 30.100 30.100 31.203 -1.103 RESID 16 (G): N 109.900 109.900 108.698 1.202 RESID 16 (G): C 174.100 174.100 173.893 0.207 RESID 16 (G): CA 45.500 45.500 44.834 0.666 RESID 17 (A): N 123.500 123.500 123.576 -0.076 RESID 17 (A): HA 4.300 4.300 4.553 -0.253 RESID 17 (A): C 178.300 178.300 177.316 0.984 RESID 17 (A): CA 52.800 52.800 52.315 0.485 RESID 17 (A): CB 19.300 19.300 19.646 -0.346 RESID 18 (G): N 108.000 108.000 111.210 -3.210 RESID 18 (G): C 174.400 174.400 174.120 0.280 RESID 18 (G): CA 45.400 45.400 45.306 0.094 RESID 19 (V): N 119.100 119.100 118.923 0.177 RESID 19 (V): HA 4.090 4.090 4.964 -0.874 RESID 19 (V): C 176.400 176.400 175.633 0.767 RESID 19 (V): CA 62.500 62.500 60.936 1.564 RESID 19 (V): CB 32.500 32.500 33.404 -0.904 RESID 20 (L): N 125.100 125.100 119.716 5.384 RESID 20 (L): HA 4.330 4.330 5.395 -1.065 RESID 20 (L): C 177.900 177.900 176.588 1.312 RESID 20 (L): CA 55.400 55.400 54.232 1.168 RESID 20 (L): CB 42.200 42.200 44.159 -1.959 RESID 21 (G): N 109.300 109.300 107.802 1.498 RESID 21 (G): C 174.200 174.200 172.819 1.381 RESID 21 (G): CA 45.400 45.400 45.138 0.262 RESID 22 (L): N 121.600 121.600 122.762 -1.162 RESID 22 (L): HA 4.370 4.370 4.559 -0.189 RESID 22 (L): C 177.600 177.600 176.489 1.111 RESID 22 (L): CA 55.200 55.200 54.533 0.667 RESID 22 (L): CB 42.500 42.500 42.767 -0.267 RESID 23 (S): N 116.500 116.500 123.694 -7.194 RESID 23 (S): HA 4.440 4.440 4.540 -0.100 RESID 23 (S): C 174.300 174.300 173.337 0.963 RESID 23 (S): CA 58.300 58.300 57.761 0.539 RESID 23 (S): CB 63.800 63.800 62.620 1.180 RESID 24 (A): N 126.000 126.000 126.791 -0.791 RESID 24 (A): HA 4.350 4.350 4.503 -0.153 RESID 24 (A): C 177.700 177.700 177.058 0.642 RESID 24 (A): CA 52.700 52.700 52.559 0.141 RESID 24 (A): CB 19.400 19.400 19.474 -0.075 RESID 25 (S): N 114.700 114.700 116.897 -2.197 RESID 25 (S): HA 4.430 4.430 4.685 -0.255 RESID 25 (S): C 174.200 174.200 173.672 0.528 RESID 25 (S): CA 58.200 58.200 58.144 0.056 RESID 25 (S): CB 63.900 63.900 64.055 -0.155 RESID 26 (A): N 125.900 125.900 125.492 0.408 RESID 26 (A): HA 4.340 4.340 4.489 -0.149 RESID 26 (A): C 177.400 177.400 176.557 0.843 RESID 26 (A): CA 52.500 52.500 52.194 0.306 RESID 26 (A): CB 19.400 19.400 19.525 -0.125 RESID 27 (E): N 120.100 120.100 121.403 -1.303 RESID 27 (E): HA 4.240 4.240 4.479 -0.239 RESID 27 (E): C 175.400 175.400 174.935 0.465 RESID 27 (E): CA 56.200 56.200 56.124 0.076 RESID 27 (E): CB 30.700 30.700 28.700 2.000 RESID 28 (C): N 119.400 119.400 119.715 -0.315 RESID 28 (C): HA 4.590 4.590 4.548 0.042 RESID 28 (C): C 173.000 173.000 173.373 -0.373 RESID 28 (C): CA 57.900 57.900 58.818 -0.918 RESID 28 (C): CB 28.700 28.700 31.167 -2.467 RESID 29 (H): N 124.500 124.500 123.453 1.047 RESID 29 (H): HA 4.640 4.640 4.773 -0.133 RESID 29 (H): C 174.700 174.700 174.104 0.596 RESID 29 (H): CA 55.300 55.300 56.439 -1.139 RESID 29 (H): CB 32.400 32.400 30.301 2.099 RESID 30 (L): N 123.900 123.900 125.004 -1.104 RESID 30 (L): HA 5.070 5.070 5.119 -0.049 RESID 30 (L): C 178.500 178.500 177.116 1.384 RESID 30 (L): CA 53.800 53.800 53.297 0.503 RESID 30 (L): CB 43.700 43.700 43.558 0.142 RESID 31 (C): N 126.700 126.700 125.839 0.861 RESID 31 (C): HA 4.810 4.810 4.686 0.124 RESID 31 (C): C 53.800 53.800 174.770 -120.970 RESID 31 (C): CA 57.100 57.100 57.218 -0.118 RESID 31 (C): CB 30.300 30.300 26.536 3.764 RESID 32 (P): HA 4.460 4.460 4.130 0.330 RESID 32 (P): C 176.000 176.000 176.576 -0.576 RESID 32 (P): CA 64.000 64.000 65.733 -1.733 RESID 32 (P): CB 32.200 32.200 31.722 0.478 RESID 33 (V): N 122.000 122.000 113.315 8.685 RESID 33 (V): HA 3.810 3.810 3.950 -0.140 RESID 33 (V): C 176.700 176.700 176.080 0.620 RESID 33 (V): CA 64.800 64.800 62.988 1.812 RESID 33 (V): CB 32.700 32.700 32.108 0.592 RESID 34 (C): N 117.100 117.100 118.045 -0.945 RESID 34 (C): HA 5.170 5.170 4.890 0.280 RESID 34 (C): C 176.800 176.800 175.140 1.660 RESID 34 (C): CA 58.500 58.500 56.470 2.030 RESID 34 (C): CB 32.700 32.700 29.503 3.197 RESID 35 (G): N 112.500 112.500 109.566 2.934 RESID 35 (G): C 173.200 173.200 173.652 -0.452 RESID 35 (G): CA 46.400 46.400 46.283 0.117 RESID 36 (E): N 122.500 122.500 124.401 -1.901 RESID 36 (E): HA 3.990 3.990 4.160 -0.170 RESID 36 (E): C 173.800 173.800 174.558 -0.758 RESID 36 (E): CA 57.900 57.900 55.235 2.665 RESID 36 (E): CB 30.500 30.500 31.443 -0.943 RESID 37 (S): N 116.300 116.300 121.438 -5.138 RESID 37 (S): HA 4.820 4.820 4.503 0.317 RESID 37 (S): C 173.300 173.300 173.492 -0.192 RESID 37 (S): CA 57.200 57.200 58.335 -1.135 RESID 37 (S): CB 65.300 65.300 63.434 1.866 RESID 38 (F): N 120.000 120.000 122.956 -2.956 RESID 38 (F): HA 4.650 4.650 4.806 -0.156 RESID 38 (F): CA 57.400 57.400 57.037 0.363 RESID 38 (F): CB 44.000 44.000 42.149 1.851 RESID 39 (A): HA 4.590 4.590 4.347 0.243 RESID 39 (A): C 176.700 176.700 177.923 -1.223 RESID 39 (A): CA 52.700 52.700 53.699 -0.999 RESID 39 (A): CB 19.400 19.400 18.943 0.457 RESID 40 (S): N 107.500 107.500 115.123 -7.623 RESID 40 (S): HA 4.560 4.560 4.444 0.116 RESID 40 (S): C 173.400 173.400 175.398 -1.998 RESID 40 (S): CA 56.100 56.100 57.628 -1.528 RESID 40 (S): CB 66.400 66.400 63.786 2.614 RESID 41 (K): N 124.400 124.400 126.897 -2.497 RESID 41 (K): HA 3.440 3.440 3.944 -0.504 RESID 41 (K): C 178.600 178.600 178.531 0.069 RESID 41 (K): CA 58.200 58.200 58.392 -0.193 RESID 41 (K): CB 32.100 32.100 32.343 -0.243 RESID 42 (G): N 105.900 105.900 107.132 -1.232 RESID 42 (G): C 176.700 176.700 175.808 0.892 RESID 42 (G): CA 46.900 46.900 46.488 0.412 RESID 43 (A): N 123.500 123.500 123.104 0.396 RESID 43 (A): HA 4.050 4.050 3.837 0.213 RESID 43 (A): C 179.700 179.700 178.441 1.259 RESID 43 (A): CA 54.700 54.700 53.909 0.791 RESID 43 (A): CB 18.800 18.800 18.209 0.591 RESID 44 (Q): N 121.800 121.800 118.816 2.984 RESID 44 (Q): HA 2.600 2.600 3.771 -1.171 RESID 44 (Q): C 177.500 177.500 178.155 -0.655 RESID 44 (Q): CA 59.400 59.400 58.586 0.814 RESID 44 (Q): CB 27.600 27.600 28.882 -1.282 RESID 45 (E): N 120.200 120.200 117.761 2.439 RESID 45 (E): HA 3.770 3.770 4.186 -0.416 RESID 45 (E): C 179.000 179.000 178.135 0.865 RESID 45 (E): CA 59.900 59.900 58.392 1.508 RESID 45 (E): CB 29.400 29.400 28.796 0.604 RESID 46 (R): N 119.900 119.900 119.987 -0.087 RESID 46 (R): HA 3.900 3.900 3.864 0.036 RESID 46 (R): C 177.800 177.800 177.855 -0.055 RESID 46 (R): CA 59.600 59.600 59.219 0.381 RESID 46 (R): CB 30.100 30.100 29.393 0.707 RESID 47 (H): N 118.200 118.200 119.120 -0.920 RESID 47 (H): HA 4.140 4.140 4.449 -0.309 RESID 47 (H): C 176.300 176.300 177.296 -0.996 RESID 47 (H): CA 59.600 59.600 58.960 0.640 RESID 47 (H): CB 27.900 27.900 30.357 -2.457 RESID 48 (L): N 120.000 120.000 119.595 0.405 RESID 48 (L): HA 3.810 3.810 4.029 -0.219 RESID 48 (L): C 178.500 178.500 178.639 -0.139 RESID 48 (L): CA 59.200 59.200 58.030 1.170 RESID 48 (L): CB 42.700 42.700 41.983 0.717 RESID 49 (R): N 115.400 115.400 117.231 -1.831 RESID 49 (R): HA 3.900 3.900 3.945 -0.045 RESID 49 (R): C 177.600 177.600 178.177 -0.577 RESID 49 (R): CA 58.700 58.700 58.648 0.052 RESID 49 (R): CB 30.500 30.500 29.780 0.720 RESID 50 (L): N 117.200 117.200 118.987 -1.787 RESID 50 (L): HA 4.200 4.200 4.084 0.116 RESID 50 (L): C 179.000 179.000 178.372 0.628 RESID 50 (L): CA 56.800 56.800 57.351 -0.551 RESID 50 (L): CB 42.700 42.700 42.445 0.255 RESID 51 (L): N 117.800 117.800 114.497 3.303 RESID 51 (L): HA 4.270 4.270 4.336 -0.066 RESID 51 (L): C 178.100 178.100 178.502 -0.402 RESID 51 (L): CA 55.000 55.000 55.440 -0.440 RESID 51 (L): CB 41.200 41.200 43.138 -1.938 RESID 52 (H): N 115.300 115.300 117.700 -2.400 RESID 52 (H): HA 5.360 5.360 4.644 0.716 RESID 52 (H): C 175.000 175.000 175.327 -0.327 RESID 52 (H): CA 52.800 52.800 55.459 -2.659 RESID 52 (H): CB 28.900 28.900 29.904 -1.004 RESID 53 (A): N 122.100 122.100 121.876 0.224 RESID 53 (A): HA 4.070 4.070 4.208 -0.138 RESID 53 (A): C 178.300 178.300 177.275 1.025 RESID 53 (A): CA 54.600 54.600 52.942 1.658 RESID 53 (A): CB 18.600 18.600 18.432 0.168 RESID 54 (A): N 118.200 118.200 119.220 -1.020 RESID 54 (A): HA 4.290 4.290 4.034 0.256 RESID 54 (A): C 177.700 177.700 179.071 -1.371 RESID 54 (A): CA 52.800 52.800 54.296 -1.496 RESID 54 (A): CB 19.000 19.000 18.706 0.294 RESID 55 (Q): N 118.200 118.200 115.397 2.803 RESID 55 (Q): HA 4.380 4.380 4.410 -0.030 RESID 55 (Q): C 173.700 173.700 176.690 -2.990 RESID 55 (Q): CA 55.500 55.500 56.061 -0.561 RESID 55 (Q): CB 30.300 30.300 30.347 -0.047 RESID 56 (V): N 115.300 115.300 114.297 1.003 RESID 56 (V): HA 4.410 4.410 4.146 0.264 RESID 56 (V): C 174.500 174.500 174.883 -0.383 RESID 56 (V): CA 60.900 60.900 60.911 -0.011 RESID 56 (V): CB 33.900 33.900 32.804 1.096 RESID 57 (F): N 122.700 122.700 121.410 1.290 RESID 57 (F): HA 4.830 4.830 4.985 -0.155 RESID 57 (F): CA 55.200 55.200 55.222 -0.022 RESID 57 (F): CB 40.000 40.000 40.411 -0.411 RESID 58 (P): HA 4.720 4.720 4.643 0.077 RESID 58 (P): C 175.700 175.700 176.156 -0.456 RESID 58 (P): CA 62.100 62.100 62.309 -0.209 RESID 58 (P): CB 32.300 32.300 31.676 0.624 RESID 59 (C): N 125.200 125.200 125.598 -0.398 RESID 59 (C): HA 4.420 4.420 4.365 0.055 RESID 59 (C): C 176.300 176.300 176.069 0.231 RESID 59 (C): CA 60.800 60.800 58.433 2.367 RESID 59 (C): CB 29.500 29.500 27.215 2.285 RESID 60 (K): N 126.400 126.400 128.015 -1.615 RESID 60 (K): HA 4.160 4.160 3.923 0.237 RESID 60 (K): C 176.800 176.800 176.567 0.233 RESID 60 (K): CA 57.100 57.100 58.557 -1.457 RESID 60 (K): CB 32.400 32.400 31.913 0.487 RESID 61 (Y): N 121.900 121.900 116.131 5.769 RESID 61 (Y): HA 4.510 4.510 4.293 0.217 RESID 61 (Y): C 174.300 174.300 176.040 -1.740 RESID 61 (Y): CA 57.700 57.700 58.486 -0.786 RESID 61 (Y): CB 38.000 38.000 37.861 0.140 RESID 62 (C): N 122.800 122.800 115.558 7.242 RESID 62 (C): HA 5.070 5.070 4.872 0.198 RESID 62 (C): CA 58.200 58.200 55.419 2.781 RESID 62 (C): CB 29.600 29.600 29.140 0.460 RESID 63 (P): HA 4.570 4.570 4.249 0.321 RESID 63 (P): C 176.500 176.500 175.980 0.520 RESID 63 (P): CA 64.100 64.100 63.195 0.905 RESID 63 (P): CB 31.900 31.900 31.185 0.715 RESID 64 (A): N 125.400 125.400 123.792 1.608 RESID 64 (A): HA 4.030 4.030 4.205 -0.175 RESID 64 (A): C 176.100 176.100 175.763 0.337 RESID 64 (A): CA 53.900 53.900 51.251 2.649 RESID 64 (A): CB 20.200 20.200 18.481 1.719 RESID 65 (T): N 113.200 113.200 119.656 -6.456 RESID 65 (T): HA 4.440 4.440 4.254 0.186 RESID 65 (T): C 171.400 171.400 173.289 -1.889 RESID 65 (T): CA 61.400 61.400 61.534 -0.134 RESID 65 (T): CB 71.600 71.600 69.204 2.396 RESID 66 (F): N 120.900 120.900 126.024 -5.124 RESID 66 (F): HA 4.420 4.420 4.462 -0.042 RESID 66 (F): CA 57.200 57.200 56.643 0.557 RESID 66 (F): CB 42.700 42.700 40.372 2.328 RESID 67 (Y): HA 5.280 5.280 4.618 0.662 RESID 67 (Y): C 174.800 174.800 175.494 -0.694 RESID 67 (Y): CA 57.800 57.800 58.377 -0.577 RESID 67 (Y): CB 38.500 38.500 39.194 -0.694 RESID 68 (S): N 112.800 112.800 113.270 -0.470 RESID 68 (S): HA 4.440 4.440 4.992 -0.552 RESID 68 (S): C 172.200 172.200 175.119 -2.919 RESID 68 (S): CA 57.000 57.000 56.850 0.150 RESID 68 (S): CB 66.400 66.400 66.413 -0.013 RESID 69 (S): N 117.800 117.800 120.288 -2.488 RESID 69 (S): HA 3.630 3.630 3.913 -0.283 RESID 69 (S): CA 61.900 61.900 61.702 0.198 RESID 69 (S): CB 60.900 60.900 60.865 0.035 RESID 70 (P): HA 4.260 4.260 4.220 0.040 RESID 70 (P): C 179.000 179.000 178.907 0.093 RESID 70 (P): CA 65.700 65.700 65.959 -0.259 RESID 70 (P): CB 31.000 31.000 30.981 0.019 RESID 71 (G): N 105.000 105.000 105.094 -0.094 RESID 71 (G): C 175.700 175.700 175.883 -0.183 RESID 71 (G): CA 46.700 46.700 46.442 0.258 RESID 72 (L): N 123.600 123.600 122.179 1.421 RESID 72 (L): HA 3.490 3.490 3.885 -0.395 RESID 72 (L): C 177.900 177.900 178.719 -0.819 RESID 72 (L): CA 57.800 57.800 57.410 0.390 RESID 72 (L): CB 40.300 40.300 41.693 -1.393 RESID 73 (T): N 117.100 117.100 115.171 1.929 RESID 73 (T): HA 3.710 3.710 3.848 -0.138 RESID 73 (T): C 176.100 176.100 176.816 -0.716 RESID 73 (T): CA 67.300 67.300 66.810 0.490 RESID 73 (T): CB 68.700 68.700 68.479 0.221 RESID 74 (R): N 120.200 120.200 119.918 0.282 RESID 74 (R): HA 3.980 3.980 3.920 0.060 RESID 74 (R): C 178.500 178.500 178.614 -0.114 RESID 74 (R): CA 59.600 59.600 59.785 -0.185 RESID 74 (R): CB 30.100 30.100 29.816 0.284 RESID 75 (H): N 118.700 118.700 119.341 -0.641 RESID 75 (H): HA 4.270 4.270 4.455 -0.185 RESID 75 (H): C 176.900 176.900 177.658 -0.758 RESID 75 (H): CA 59.600 59.600 59.495 0.105 RESID 75 (H): CB 28.900 28.900 30.631 -1.731 RESID 76 (I): N 121.600 121.600 118.765 2.835 RESID 76 (I): HA 3.420 3.420 4.158 -0.738 RESID 76 (I): C 177.800 177.800 177.956 -0.156 RESID 76 (I): CA 66.300 66.300 65.218 1.082 RESID 76 (I): CB 38.000 38.000 37.652 0.348 RESID 77 (N): N 115.900 115.900 117.467 -1.567 RESID 77 (N): HA 4.270 4.270 4.583 -0.313 RESID 77 (N): C 176.400 176.400 176.328 0.072 RESID 77 (N): CA 55.800 55.800 55.736 0.064 RESID 77 (N): CB 38.400 38.400 38.821 -0.421 RESID 78 (K): N 116.200 116.200 119.342 -3.142 RESID 78 (K): HA 4.170 4.170 4.241 -0.071 RESID 78 (K): C 178.400 178.400 177.150 1.250 RESID 78 (K): CA 58.100 58.100 58.163 -0.063 RESID 78 (K): CB 34.000 34.000 33.657 0.343 RESID 79 (C): N 113.900 113.900 116.374 -2.474 RESID 79 (C): HA 4.090 4.090 4.276 -0.186 RESID 79 (C): C 174.200 174.200 174.919 -0.719 RESID 79 (C): CA 60.700 60.700 59.302 1.398 RESID 79 (C): CB 28.000 28.000 29.254 -1.254 RESID 80 (H): N 117.000 117.000 117.005 -0.005 RESID 80 (H): HA 5.280 5.280 4.754 0.526 RESID 80 (H): CA 51.700 51.700 53.800 -2.100 RESID 80 (H): CB 28.700 28.700 30.622 -1.922 RESID 81 (P): HA 4.320 4.320 4.963 -0.643 RESID 81 (P): C 178.100 178.100 178.032 0.068 RESID 81 (P): CA 64.700 64.700 62.888 1.812 RESID 81 (P): CB 31.500 31.500 32.564 -1.064 RESID 82 (S): N 114.100 114.100 115.521 -1.421 RESID 82 (S): HA 4.340 4.340 4.088 0.252 RESID 82 (S): C 174.900 174.900 173.534 1.366 RESID 82 (S): CA 59.000 59.000 59.413 -0.413 RESID 82 (S): CB 63.300 63.300 63.339 -0.039 RESID 83 (E): N 120.600 120.600 119.967 0.633 RESID 83 (E): HA 4.230 4.230 3.984 0.246 RESID 83 (E): C 176.300 176.300 175.013 1.287 RESID 83 (E): CA 56.100 56.100 57.192 -1.092 RESID 83 (E): CB 29.400 29.400 27.062 2.338 RESID 84 (N): N 119.100 119.100 118.418 0.682 RESID 84 (N): HA 4.710 4.710 4.861 -0.151 RESID 84 (N): C 174.100 174.100 175.330 -1.230 RESID 84 (N): CA 53.200 53.200 53.160 0.040 RESID 84 (N): CB 39.000 39.000 39.766 -0.766 N HA C CA CB H RESID 12 (G): -1.987 ----- 1.495 0.015 ----- ----- RESID 13 (D): -0.858 -0.196 1.718 0.492 -1.168 ----- RESID 14 (G): -2.232 ----- 1.285 0.519 ----- ----- RESID 15 (E): -1.333 -0.314 0.375 0.878 -1.103 ----- RESID 16 (G): 1.202 ----- 0.207 0.666 ----- ----- RESID 17 (A): -0.076 -0.253 0.984 0.485 -0.346 ----- RESID 18 (G): -3.210 ----- 0.280 0.094 ----- ----- RESID 19 (V): 0.177 -0.874 0.767 1.564 -0.904 ----- RESID 20 (L): 5.384 -1.065 1.312 1.168 -1.959 ----- RESID 21 (G): 1.498 ----- 1.381 0.262 ----- ----- RESID 22 (L): -1.162 -0.189 1.111 0.667 -0.267 ----- RESID 23 (S): -7.194 -0.100 0.963 0.539 1.180 ----- RESID 24 (A): -0.791 -0.153 0.642 0.141 -0.075 ----- RESID 25 (S): -2.197 -0.255 0.528 0.056 -0.155 ----- RESID 26 (A): 0.408 -0.149 0.843 0.306 -0.125 ----- RESID 27 (E): -1.303 -0.239 0.465 0.076 2.000 ----- RESID 28 (C): -0.315 0.042 -0.373 -0.918 -2.467 ----- RESID 29 (H): 1.047 -0.133 0.596 -1.139 2.099 ----- RESID 30 (L): -1.104 -0.049 1.384 0.503 0.142 ----- RESID 31 (C): 0.861 0.124 -120.970 -0.118 3.764 ----- RESID 32 (P): ----- 0.330 -0.576 -1.733 0.478 ----- RESID 33 (V): 8.685 -0.140 0.620 1.812 0.592 ----- RESID 34 (C): -0.945 0.280 1.660 2.030 3.197 ----- RESID 35 (G): 2.934 ----- -0.452 0.117 ----- ----- RESID 36 (E): -1.901 -0.170 -0.758 2.665 -0.943 ----- RESID 37 (S): -5.138 0.317 -0.192 -1.135 1.866 ----- RESID 38 (F): -2.956 -0.156 ----- 0.363 1.851 ----- RESID 39 (A): ----- 0.243 -1.223 -0.999 0.457 ----- RESID 40 (S): -7.623 0.116 -1.998 -1.528 2.614 ----- RESID 41 (K): -2.497 -0.504 0.069 -0.193 -0.243 ----- RESID 42 (G): -1.232 ----- 0.892 0.412 ----- ----- RESID 43 (A): 0.396 0.213 1.259 0.791 0.591 ----- RESID 44 (Q): 2.984 -1.171 -0.655 0.814 -1.282 ----- RESID 45 (E): 2.439 -0.416 0.865 1.508 0.604 ----- RESID 46 (R): -0.087 0.036 -0.055 0.381 0.707 ----- RESID 47 (H): -0.920 -0.309 -0.996 0.640 -2.457 ----- RESID 48 (L): 0.405 -0.219 -0.139 1.170 0.717 ----- RESID 49 (R): -1.831 -0.045 -0.577 0.052 0.720 ----- RESID 50 (L): -1.787 0.116 0.628 -0.551 0.255 ----- RESID 51 (L): 3.303 -0.066 -0.402 -0.440 -1.938 ----- RESID 52 (H): -2.400 0.716 -0.327 -2.659 -1.004 ----- RESID 53 (A): 0.224 -0.138 1.025 1.658 0.168 ----- RESID 54 (A): -1.020 0.256 -1.371 -1.496 0.294 ----- RESID 55 (Q): 2.803 -0.030 -2.990 -0.561 -0.047 ----- RESID 56 (V): 1.003 0.264 -0.383 -0.011 1.096 ----- RESID 57 (F): 1.290 -0.155 ----- -0.022 -0.411 ----- RESID 58 (P): ----- 0.077 -0.456 -0.209 0.624 ----- RESID 59 (C): -0.398 0.055 0.231 2.367 2.285 ----- RESID 60 (K): -1.615 0.237 0.233 -1.457 0.487 ----- RESID 61 (Y): 5.769 0.217 -1.740 -0.786 0.140 ----- RESID 62 (C): 7.242 0.198 ----- 2.781 0.460 ----- RESID 63 (P): ----- 0.321 0.520 0.905 0.715 ----- RESID 64 (A): 1.608 -0.175 0.337 2.649 1.719 ----- RESID 65 (T): -6.456 0.186 -1.889 -0.134 2.396 ----- RESID 66 (F): -5.124 -0.042 ----- 0.557 2.328 ----- RESID 67 (Y): ----- 0.662 -0.694 -0.577 -0.694 ----- RESID 68 (S): -0.470 -0.552 -2.919 0.150 -0.013 ----- RESID 69 (S): -2.488 -0.283 ----- 0.198 0.035 ----- RESID 70 (P): ----- 0.040 0.093 -0.259 0.019 ----- RESID 71 (G): -0.094 ----- -0.183 0.258 ----- ----- RESID 72 (L): 1.421 -0.395 -0.819 0.390 -1.393 ----- RESID 73 (T): 1.929 -0.138 -0.716 0.490 0.221 ----- RESID 74 (R): 0.282 0.060 -0.114 -0.185 0.284 ----- RESID 75 (H): -0.641 -0.185 -0.758 0.105 -1.731 ----- RESID 76 (I): 2.835 -0.738 -0.156 1.082 0.348 ----- RESID 77 (N): -1.567 -0.313 0.072 0.064 -0.421 ----- RESID 78 (K): -3.142 -0.071 1.250 -0.063 0.343 ----- RESID 79 (C): -2.474 -0.186 -0.719 1.398 -1.254 ----- RESID 80 (H): -0.005 0.526 ----- -2.100 -1.922 ----- RESID 81 (P): ----- -0.643 0.068 1.812 -1.064 ----- RESID 82 (S): -1.421 0.252 1.366 -0.413 -0.039 ----- RESID 83 (E): 0.633 0.246 1.287 -1.092 2.338 ----- RESID 84 (N): 0.682 -0.151 -1.230 0.040 -0.766 ----- DATA CS_STAT_INFO N RMS: 2.912 ppm Count: 66 Average Difference: 0.311 +/- 2.917 ppm DATA CS_STAT_INFO HA RMS: 0.344 ppm Count: 74 Average Difference: 0.066 +/- 0.340 ppm DATA CS_STAT_INFO C RMS: 14.708 ppm Count: 68 Average Difference: 1.699 +/- 14.719 ppm DATA CS_STAT_INFO CA RMS: 1.089 ppm Count: 74 Average Difference: -0.242 +/- 1.069 ppm DATA CS_STAT_INFO CB RMS: 1.362 ppm Count: 66 Average Difference: -0.182 +/- 1.360 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 11 (M): HA 4.440 4.440 4.472 -0.032 RESID 11 (M): C 176.600 176.600 176.404 0.196 RESID 11 (M): CA 55.600 55.600 55.506 0.094 RESID 11 (M): CB 32.700 32.700 32.560 0.140 RESID 12 (G): N 110.000 110.000 110.580 -0.580 RESID 12 (G): C 173.900 173.900 173.157 0.743 RESID 12 (G): CA 45.300 45.300 44.481 0.819 RESID 13 (D): N 120.500 120.500 120.560 -0.060 RESID 13 (D): HA 4.640 4.640 4.673 -0.033 RESID 13 (D): C 176.900 176.900 175.869 1.031 RESID 13 (D): CA 54.500 54.500 53.623 0.877 RESID 13 (D): CB 41.400 41.400 42.474 -1.074 RESID 14 (G): N 109.300 109.300 111.010 -1.710 RESID 14 (G): C 174.500 174.500 174.701 -0.201 RESID 14 (G): CA 45.500 45.500 45.092 0.408 RESID 15 (E): N 120.600 120.600 122.596 -1.996 RESID 15 (E): HA 4.280 4.280 4.367 -0.087 RESID 15 (E): C 177.200 177.200 176.826 0.374 RESID 15 (E): CA 56.800 56.800 55.800 1.000 RESID 15 (E): CB 30.100 30.100 31.196 -1.096 RESID 16 (G): N 109.900 109.900 108.343 1.557 RESID 16 (G): C 174.100 174.100 173.799 0.301 RESID 16 (G): CA 45.500 45.500 45.038 0.462 RESID 17 (A): N 123.500 123.500 125.079 -1.579 RESID 17 (A): HA 4.300 4.300 4.481 -0.181 RESID 17 (A): C 178.300 178.300 176.951 1.349 RESID 17 (A): CA 52.800 52.800 52.583 0.217 RESID 17 (A): CB 19.300 19.300 19.447 -0.147 RESID 18 (G): N 108.000 108.000 108.534 -0.534 RESID 18 (G): C 174.400 174.400 173.713 0.687 RESID 18 (G): CA 45.400 45.400 44.352 1.048 RESID 19 (V): N 119.100 119.100 121.831 -2.731 RESID 19 (V): HA 4.090 4.090 4.483 -0.393 RESID 19 (V): C 176.400 176.400 174.853 1.547 RESID 19 (V): CA 62.500 62.500 61.402 1.098 RESID 19 (V): CB 32.500 32.500 33.000 -0.500 RESID 20 (L): N 125.100 125.100 118.670 6.430 RESID 20 (L): HA 4.330 4.330 4.861 -0.531 RESID 20 (L): C 177.900 177.900 175.967 1.933 RESID 20 (L): CA 55.400 55.400 54.563 0.837 RESID 20 (L): CB 42.200 42.200 43.385 -1.185 RESID 21 (G): N 109.300 109.300 107.961 1.339 RESID 21 (G): C 174.200 174.200 174.406 -0.206 RESID 21 (G): CA 45.400 45.400 45.273 0.127 RESID 22 (L): N 121.600 121.600 120.945 0.655 RESID 22 (L): HA 4.370 4.370 4.235 0.135 RESID 22 (L): C 177.600 177.600 178.018 -0.418 RESID 22 (L): CA 55.200 55.200 55.448 -0.248 RESID 22 (L): CB 42.500 42.500 41.504 0.996 RESID 23 (S): N 116.500 116.500 116.295 0.205 RESID 23 (S): HA 4.440 4.440 4.342 0.098 RESID 23 (S): C 174.300 174.300 173.323 0.977 RESID 23 (S): CA 58.300 58.300 58.741 -0.441 RESID 23 (S): CB 63.800 63.800 62.420 1.380 RESID 24 (A): N 126.000 126.000 128.888 -2.888 RESID 24 (A): HA 4.350 4.350 4.484 -0.134 RESID 24 (A): C 177.700 177.700 176.230 1.470 RESID 24 (A): CA 52.700 52.700 52.295 0.405 RESID 24 (A): CB 19.400 19.400 20.329 -0.929 RESID 25 (S): N 114.700 114.700 112.125 2.575 RESID 25 (S): HA 4.430 4.430 4.213 0.217 RESID 25 (S): C 174.200 174.200 173.386 0.814 RESID 25 (S): CA 58.200 58.200 58.892 -0.692 RESID 25 (S): CB 63.900 63.900 62.690 1.210 RESID 26 (A): N 125.900 125.900 122.210 3.690 RESID 26 (A): HA 4.340 4.340 4.531 -0.191 RESID 26 (A): C 177.400 177.400 176.430 0.970 RESID 26 (A): CA 52.500 52.500 51.423 1.077 RESID 26 (A): CB 19.400 19.400 20.562 -1.162 RESID 27 (E): N 120.100 120.100 124.272 -4.172 RESID 27 (E): HA 4.240 4.240 4.262 -0.022 RESID 27 (E): C 175.400 175.400 175.934 -0.534 RESID 27 (E): CA 56.200 56.200 56.477 -0.277 RESID 27 (E): CB 30.700 30.700 28.842 1.858 RESID 28 (C): N 119.400 119.400 121.675 -2.275 RESID 28 (C): HA 4.590 4.590 4.608 -0.018 RESID 28 (C): C 173.000 173.000 173.752 -0.752 RESID 28 (C): CA 57.900 57.900 57.120 0.780 RESID 28 (C): CB 28.700 28.700 31.443 -2.743 RESID 29 (H): N 124.500 124.500 121.198 3.302 RESID 29 (H): HA 4.640 4.640 4.577 0.063 RESID 29 (H): C 174.700 174.700 174.557 0.143 RESID 29 (H): CA 55.300 55.300 56.721 -1.421 RESID 29 (H): CB 32.400 32.400 28.835 3.564 RESID 30 (L): N 123.900 123.900 125.585 -1.685 RESID 30 (L): HA 5.070 5.070 5.009 0.061 RESID 30 (L): C 178.500 178.500 177.463 1.037 RESID 30 (L): CA 53.800 53.800 53.583 0.217 RESID 30 (L): CB 43.700 43.700 43.686 0.014 RESID 31 (C): N 126.700 126.700 125.842 0.858 RESID 31 (C): HA 4.810 4.810 4.779 0.031 RESID 31 (C): C 53.800 53.800 175.364 -121.564 RESID 31 (C): CA 57.100 57.100 56.256 0.844 RESID 31 (C): CB 30.300 30.300 26.617 3.683 RESID 32 (P): HA 4.460 4.460 4.207 0.253 RESID 32 (P): C 176.000 176.000 176.500 -0.500 RESID 32 (P): CA 64.000 64.000 65.089 -1.089 RESID 32 (P): CB 32.200 32.200 31.378 0.822 RESID 33 (V): N 122.000 122.000 113.906 8.094 RESID 33 (V): HA 3.810 3.810 3.976 -0.166 RESID 33 (V): C 176.700 176.700 176.018 0.682 RESID 33 (V): CA 64.800 64.800 63.061 1.739 RESID 33 (V): CB 32.700 32.700 31.750 0.951 RESID 34 (C): N 117.100 117.100 117.850 -0.750 RESID 34 (C): HA 5.170 5.170 4.833 0.337 RESID 34 (C): C 176.800 176.800 174.942 1.858 RESID 34 (C): CA 58.500 58.500 56.837 1.663 RESID 34 (C): CB 32.700 32.700 29.904 2.796 RESID 35 (G): N 112.500 112.500 110.209 2.291 RESID 35 (G): C 173.200 173.200 173.043 0.157 RESID 35 (G): CA 46.400 46.400 46.012 0.388 RESID 36 (E): N 122.500 122.500 124.899 -2.399 RESID 36 (E): HA 3.990 3.990 4.522 -0.532 RESID 36 (E): C 173.800 173.800 174.415 -0.615 RESID 36 (E): CA 57.900 57.900 55.757 2.143 RESID 36 (E): CB 30.500 30.500 31.977 -1.477 RESID 37 (S): N 116.300 116.300 121.428 -5.128 RESID 37 (S): HA 4.820 4.820 4.856 -0.036 RESID 37 (S): C 173.300 173.300 173.720 -0.420 RESID 37 (S): CA 57.200 57.200 57.411 -0.211 RESID 37 (S): CB 65.300 65.300 64.108 1.192 RESID 38 (F): N 120.000 120.000 123.337 -3.337 RESID 38 (F): HA 4.650 4.650 4.870 -0.220 RESID 38 (F): CA 57.400 57.400 57.410 -0.010 RESID 38 (F): CB 44.000 44.000 42.798 1.202 RESID 39 (A): HA 4.590 4.590 4.254 0.336 RESID 39 (A): C 176.700 176.700 176.762 -0.062 RESID 39 (A): CA 52.700 52.700 54.160 -1.460 RESID 39 (A): CB 19.400 19.400 19.126 0.274 RESID 40 (S): N 107.500 107.500 110.780 -3.280 RESID 40 (S): HA 4.560 4.560 4.449 0.111 RESID 40 (S): C 173.400 173.400 175.081 -1.681 RESID 40 (S): CA 56.100 56.100 56.700 -0.600 RESID 40 (S): CB 66.400 66.400 66.193 0.207 RESID 41 (K): N 124.400 124.400 121.900 2.500 RESID 41 (K): HA 3.440 3.440 3.768 -0.328 RESID 41 (K): C 178.600 178.600 177.777 0.823 RESID 41 (K): CA 58.200 58.200 58.213 -0.013 RESID 41 (K): CB 32.100 32.100 31.768 0.332 RESID 42 (G): N 105.900 105.900 108.378 -2.478 RESID 42 (G): C 176.700 176.700 175.292 1.408 RESID 42 (G): CA 46.900 46.900 45.586 1.314 RESID 43 (A): N 123.500 123.500 123.383 0.117 RESID 43 (A): HA 4.050 4.050 3.727 0.323 RESID 43 (A): C 179.700 179.700 178.310 1.390 RESID 43 (A): CA 54.700 54.700 54.136 0.564 RESID 43 (A): CB 18.800 18.800 18.149 0.650 RESID 44 (Q): N 121.800 121.800 118.569 3.231 RESID 44 (Q): HA 2.600 2.600 3.600 -1.000 RESID 44 (Q): C 177.500 177.500 177.787 -0.287 RESID 44 (Q): CA 59.400 59.400 58.671 0.729 RESID 44 (Q): CB 27.600 27.600 28.855 -1.256 RESID 45 (E): N 120.200 120.200 118.246 1.954 RESID 45 (E): HA 3.770 3.770 4.097 -0.327 RESID 45 (E): C 179.000 179.000 178.849 0.151 RESID 45 (E): CA 59.900 59.900 58.441 1.459 RESID 45 (E): CB 29.400 29.400 28.709 0.691 RESID 46 (R): N 119.900 119.900 117.923 1.977 RESID 46 (R): HA 3.900 3.900 4.030 -0.130 RESID 46 (R): C 177.800 177.800 177.508 0.292 RESID 46 (R): CA 59.600 59.600 58.826 0.774 RESID 46 (R): CB 30.100 30.100 29.648 0.452 RESID 47 (H): N 118.200 118.200 120.290 -2.090 RESID 47 (H): HA 4.140 4.140 4.389 -0.249 RESID 47 (H): C 176.300 176.300 177.130 -0.830 RESID 47 (H): CA 59.600 59.600 59.788 -0.189 RESID 47 (H): CB 27.900 27.900 30.715 -2.815 RESID 48 (L): N 120.000 120.000 118.499 1.501 RESID 48 (L): HA 3.810 3.810 4.162 -0.352 RESID 48 (L): C 178.500 178.500 178.889 -0.389 RESID 48 (L): CA 59.200 59.200 57.951 1.249 RESID 48 (L): CB 42.700 42.700 41.778 0.922 RESID 49 (R): N 115.400 115.400 118.155 -2.755 RESID 49 (R): HA 3.900 3.900 4.073 -0.173 RESID 49 (R): C 177.600 177.600 177.438 0.162 RESID 49 (R): CA 58.700 58.700 58.811 -0.111 RESID 49 (R): CB 30.500 30.500 30.538 -0.038 RESID 50 (L): N 117.200 117.200 116.576 0.624 RESID 50 (L): HA 4.200 4.200 4.380 -0.180 RESID 50 (L): C 179.000 179.000 178.824 0.176 RESID 50 (L): CA 56.800 56.800 56.017 0.782 RESID 50 (L): CB 42.700 42.700 43.099 -0.399 RESID 51 (L): N 117.800 117.800 114.592 3.208 RESID 51 (L): HA 4.270 4.270 4.125 0.145 RESID 51 (L): C 178.100 178.100 177.081 1.019 RESID 51 (L): CA 55.000 55.000 55.260 -0.260 RESID 51 (L): CB 41.200 41.200 42.046 -0.846 RESID 52 (H): N 115.300 115.300 115.055 0.245 RESID 52 (H): HA 5.360 5.360 4.768 0.592 RESID 52 (H): C 175.000 175.000 174.885 0.115 RESID 52 (H): CA 52.800 52.800 54.801 -2.001 RESID 52 (H): CB 28.900 28.900 30.917 -2.017 RESID 53 (A): N 122.100 122.100 123.178 -1.078 RESID 53 (A): HA 4.070 4.070 4.357 -0.287 RESID 53 (A): C 178.300 178.300 178.363 -0.063 RESID 53 (A): CA 54.600 54.600 54.343 0.257 RESID 53 (A): CB 18.600 18.600 19.026 -0.426 RESID 54 (A): N 118.200 118.200 118.170 0.030 RESID 54 (A): HA 4.290 4.290 4.013 0.277 RESID 54 (A): C 177.700 177.700 177.989 -0.289 RESID 54 (A): CA 52.800 52.800 53.634 -0.834 RESID 54 (A): CB 19.000 19.000 18.086 0.914 RESID 55 (Q): N 118.200 118.200 115.310 2.890 RESID 55 (Q): HA 4.380 4.380 4.523 -0.143 RESID 55 (Q): C 173.700 173.700 174.794 -1.094 RESID 55 (Q): CA 55.500 55.500 54.864 0.636 RESID 55 (Q): CB 30.300 30.300 30.311 -0.011 RESID 56 (V): N 115.300 115.300 114.437 0.863 RESID 56 (V): HA 4.410 4.410 4.551 -0.141 RESID 56 (V): C 174.500 174.500 173.793 0.707 RESID 56 (V): CA 60.900 60.900 59.602 1.298 RESID 56 (V): CB 33.900 33.900 34.304 -0.404 RESID 57 (F): N 122.700 122.700 119.779 2.921 RESID 57 (F): HA 4.830 4.830 5.027 -0.197 RESID 57 (F): CA 55.200 55.200 55.378 -0.178 RESID 57 (F): CB 40.000 40.000 40.294 -0.294 RESID 58 (P): HA 4.720 4.720 4.801 -0.081 RESID 58 (P): C 175.700 175.700 176.235 -0.535 RESID 58 (P): CA 62.100 62.100 62.266 -0.166 RESID 58 (P): CB 32.300 32.300 32.067 0.233 RESID 59 (C): N 125.200 125.200 125.087 0.113 RESID 59 (C): HA 4.420 4.420 4.542 -0.122 RESID 59 (C): C 176.300 176.300 176.418 -0.118 RESID 59 (C): CA 60.800 60.800 58.724 2.076 RESID 59 (C): CB 29.500 29.500 27.380 2.120 RESID 60 (K): N 126.400 126.400 128.634 -2.234 RESID 60 (K): HA 4.160 4.160 3.779 0.381 RESID 60 (K): C 176.800 176.800 176.438 0.362 RESID 60 (K): CA 57.100 57.100 59.005 -1.905 RESID 60 (K): CB 32.400 32.400 31.316 1.084 RESID 61 (Y): N 121.900 121.900 118.245 3.655 RESID 61 (Y): HA 4.510 4.510 4.384 0.126 RESID 61 (Y): C 174.300 174.300 177.040 -2.740 RESID 61 (Y): CA 57.700 57.700 58.647 -0.947 RESID 61 (Y): CB 38.000 38.000 38.373 -0.373 RESID 62 (C): N 122.800 122.800 116.652 6.148 RESID 62 (C): HA 5.070 5.070 5.087 -0.017 RESID 62 (C): CA 58.200 58.200 55.221 2.979 RESID 62 (C): CB 29.600 29.600 29.253 0.347 RESID 63 (P): HA 4.570 4.570 4.255 0.315 RESID 63 (P): C 176.500 176.500 175.594 0.906 RESID 63 (P): CA 64.100 64.100 63.123 0.977 RESID 63 (P): CB 31.900 31.900 29.714 2.186 RESID 64 (A): N 125.400 125.400 127.058 -1.658 RESID 64 (A): HA 4.030 4.030 4.454 -0.424 RESID 64 (A): C 176.100 176.100 175.418 0.682 RESID 64 (A): CA 53.900 53.900 51.987 1.913 RESID 64 (A): CB 20.200 20.200 20.605 -0.405 RESID 65 (T): N 113.200 113.200 119.719 -6.519 RESID 65 (T): HA 4.440 4.440 4.503 -0.063 RESID 65 (T): C 171.400 171.400 173.071 -1.671 RESID 65 (T): CA 61.400 61.400 61.877 -0.477 RESID 65 (T): CB 71.600 71.600 69.234 2.366 RESID 66 (F): N 120.900 120.900 125.447 -4.547 RESID 66 (F): HA 4.420 4.420 4.752 -0.332 RESID 66 (F): CA 57.200 57.200 57.036 0.164 RESID 66 (F): CB 42.700 42.700 41.155 1.545 RESID 67 (Y): HA 5.280 5.280 4.509 0.771 RESID 67 (Y): C 174.800 174.800 174.547 0.253 RESID 67 (Y): CA 57.800 57.800 59.882 -2.082 RESID 67 (Y): CB 38.500 38.500 39.303 -0.803 RESID 68 (S): N 112.800 112.800 112.916 -0.116 RESID 68 (S): HA 4.440 4.440 4.685 -0.245 RESID 68 (S): C 172.200 172.200 174.594 -2.394 RESID 68 (S): CA 57.000 57.000 56.819 0.181 RESID 68 (S): CB 66.400 66.400 66.467 -0.067 RESID 69 (S): N 117.800 117.800 120.031 -2.231 RESID 69 (S): HA 3.630 3.630 4.036 -0.406 RESID 69 (S): CA 61.900 61.900 61.206 0.694 RESID 69 (S): CB 60.900 60.900 60.850 0.050 RESID 70 (P): HA 4.260 4.260 4.352 -0.092 RESID 70 (P): C 179.000 179.000 178.270 0.730 RESID 70 (P): CA 65.700 65.700 64.746 0.954 RESID 70 (P): CB 31.000 31.000 31.212 -0.212 RESID 71 (G): N 105.000 105.000 106.149 -1.149 RESID 71 (G): C 175.700 175.700 175.946 -0.246 RESID 71 (G): CA 46.700 46.700 46.169 0.531 RESID 72 (L): N 123.600 123.600 122.520 1.080 RESID 72 (L): HA 3.490 3.490 3.916 -0.426 RESID 72 (L): C 177.900 177.900 178.695 -0.795 RESID 72 (L): CA 57.800 57.800 57.333 0.467 RESID 72 (L): CB 40.300 40.300 41.752 -1.452 RESID 73 (T): N 117.100 117.100 113.993 3.107 RESID 73 (T): HA 3.710 3.710 3.946 -0.236 RESID 73 (T): C 176.100 176.100 176.493 -0.393 RESID 73 (T): CA 67.300 67.300 66.571 0.729 RESID 73 (T): CB 68.700 68.700 68.150 0.550 RESID 74 (R): N 120.200 120.200 120.621 -0.421 RESID 74 (R): HA 3.980 3.980 4.010 -0.030 RESID 74 (R): C 178.500 178.500 178.340 0.160 RESID 74 (R): CA 59.600 59.600 58.801 0.799 RESID 74 (R): CB 30.100 30.100 29.102 0.998 RESID 75 (H): N 118.700 118.700 118.627 0.073 RESID 75 (H): HA 4.270 4.270 4.542 -0.272 RESID 75 (H): C 176.900 176.900 177.578 -0.678 RESID 75 (H): CA 59.600 59.600 58.842 0.758 RESID 75 (H): CB 28.900 28.900 30.424 -1.524 RESID 76 (I): N 121.600 121.600 120.640 0.960 RESID 76 (I): HA 3.420 3.420 3.949 -0.529 RESID 76 (I): C 177.800 177.800 178.212 -0.412 RESID 76 (I): CA 66.300 66.300 65.485 0.815 RESID 76 (I): CB 38.000 38.000 38.033 -0.033 RESID 77 (N): N 115.900 115.900 117.973 -2.073 RESID 77 (N): HA 4.270 4.270 4.472 -0.202 RESID 77 (N): C 176.400 176.400 176.562 -0.162 RESID 77 (N): CA 55.800 55.800 55.790 0.010 RESID 77 (N): CB 38.400 38.400 38.110 0.290 RESID 78 (K): N 116.200 116.200 117.997 -1.797 RESID 78 (K): HA 4.170 4.170 4.244 -0.074 RESID 78 (K): C 178.400 178.400 177.148 1.252 RESID 78 (K): CA 58.100 58.100 58.364 -0.264 RESID 78 (K): CB 34.000 34.000 33.437 0.563 RESID 79 (C): N 113.900 113.900 116.869 -2.969 RESID 79 (C): HA 4.090 4.090 4.405 -0.316 RESID 79 (C): C 174.200 174.200 174.539 -0.339 RESID 79 (C): CA 60.700 60.700 58.384 2.316 RESID 79 (C): CB 28.000 28.000 28.867 -0.867 RESID 80 (H): N 117.000 117.000 118.202 -1.202 RESID 80 (H): HA 5.280 5.280 4.973 0.307 RESID 80 (H): CA 51.700 51.700 53.963 -2.263 RESID 80 (H): CB 28.700 28.700 31.310 -2.610 RESID 81 (P): HA 4.320 4.320 4.550 -0.230 RESID 81 (P): C 178.100 178.100 177.198 0.902 RESID 81 (P): CA 64.700 64.700 63.906 0.794 RESID 81 (P): CB 31.500 31.500 32.200 -0.700 RESID 82 (S): N 114.100 114.100 115.394 -1.294 RESID 82 (S): HA 4.340 4.340 4.443 -0.103 RESID 82 (S): C 174.900 174.900 175.005 -0.105 RESID 82 (S): CA 59.000 59.000 58.339 0.661 RESID 82 (S): CB 63.300 63.300 61.677 1.623 RESID 83 (E): N 120.600 120.600 122.463 -1.863 RESID 83 (E): HA 4.230 4.230 4.454 -0.224 RESID 83 (E): C 176.300 176.300 176.131 0.169 RESID 83 (E): CA 56.100 56.100 56.153 -0.053 RESID 83 (E): CB 29.400 29.400 29.754 -0.354 RESID 84 (N): N 119.100 119.100 117.787 1.313 RESID 84 (N): HA 4.710 4.710 4.669 0.041 RESID 84 (N): C 174.100 174.100 175.197 -1.097 RESID 84 (N): CA 53.200 53.200 53.543 -0.343 RESID 84 (N): CB 39.000 39.000 39.123 -0.123 N HA C CA CB H RESID 12 (G): -0.580 ----- 0.743 0.819 ----- ----- RESID 13 (D): -0.060 -0.033 1.031 0.877 -1.074 ----- RESID 14 (G): -1.710 ----- -0.201 0.408 ----- ----- RESID 15 (E): -1.996 -0.087 0.374 1.000 -1.096 ----- RESID 16 (G): 1.557 ----- 0.301 0.462 ----- ----- RESID 17 (A): -1.579 -0.181 1.349 0.217 -0.147 ----- RESID 18 (G): -0.534 ----- 0.687 1.048 ----- ----- RESID 19 (V): -2.731 -0.393 1.547 1.098 -0.500 ----- RESID 20 (L): 6.430 -0.531 1.933 0.837 -1.185 ----- RESID 21 (G): 1.339 ----- -0.206 0.127 ----- ----- RESID 22 (L): 0.655 0.135 -0.418 -0.248 0.996 ----- RESID 23 (S): 0.205 0.098 0.977 -0.441 1.380 ----- RESID 24 (A): -2.888 -0.134 1.470 0.405 -0.929 ----- RESID 25 (S): 2.575 0.217 0.814 -0.692 1.210 ----- RESID 26 (A): 3.690 -0.191 0.970 1.077 -1.162 ----- RESID 27 (E): -4.172 -0.022 -0.534 -0.277 1.858 ----- RESID 28 (C): -2.275 -0.018 -0.752 0.780 -2.743 ----- RESID 29 (H): 3.302 0.063 0.143 -1.421 3.564 ----- RESID 30 (L): -1.685 0.061 1.037 0.217 0.014 ----- RESID 31 (C): 0.858 0.031 -121.564 0.844 3.683 ----- RESID 32 (P): ----- 0.253 -0.500 -1.089 0.822 ----- RESID 33 (V): 8.094 -0.166 0.682 1.739 0.951 ----- RESID 34 (C): -0.750 0.337 1.858 1.663 2.796 ----- RESID 35 (G): 2.291 ----- 0.157 0.388 ----- ----- RESID 36 (E): -2.399 -0.532 -0.615 2.143 -1.477 ----- RESID 37 (S): -5.128 -0.036 -0.420 -0.211 1.192 ----- RESID 38 (F): -3.337 -0.220 ----- -0.010 1.202 ----- RESID 39 (A): ----- 0.336 -0.062 -1.460 0.274 ----- RESID 40 (S): -3.280 0.111 -1.681 -0.600 0.207 ----- RESID 41 (K): 2.500 -0.328 0.823 -0.013 0.332 ----- RESID 42 (G): -2.478 ----- 1.408 1.314 ----- ----- RESID 43 (A): 0.117 0.323 1.390 0.564 0.650 ----- RESID 44 (Q): 3.231 -1.000 -0.287 0.729 -1.256 ----- RESID 45 (E): 1.954 -0.327 0.151 1.459 0.691 ----- RESID 46 (R): 1.977 -0.130 0.292 0.774 0.452 ----- RESID 47 (H): -2.090 -0.249 -0.830 -0.189 -2.815 ----- RESID 48 (L): 1.501 -0.352 -0.389 1.249 0.922 ----- RESID 49 (R): -2.755 -0.173 0.162 -0.111 -0.038 ----- RESID 50 (L): 0.624 -0.180 0.176 0.782 -0.399 ----- RESID 51 (L): 3.208 0.145 1.019 -0.260 -0.846 ----- RESID 52 (H): 0.245 0.592 0.115 -2.001 -2.017 ----- RESID 53 (A): -1.078 -0.287 -0.063 0.257 -0.426 ----- RESID 54 (A): 0.030 0.277 -0.289 -0.834 0.914 ----- RESID 55 (Q): 2.890 -0.143 -1.094 0.636 -0.011 ----- RESID 56 (V): 0.863 -0.141 0.707 1.298 -0.404 ----- RESID 57 (F): 2.921 -0.197 ----- -0.178 -0.294 ----- RESID 58 (P): ----- -0.081 -0.535 -0.166 0.233 ----- RESID 59 (C): 0.113 -0.122 -0.118 2.076 2.120 ----- RESID 60 (K): -2.234 0.381 0.362 -1.905 1.084 ----- RESID 61 (Y): 3.655 0.126 -2.740 -0.947 -0.373 ----- RESID 62 (C): 6.148 -0.017 ----- 2.979 0.347 ----- RESID 63 (P): ----- 0.315 0.906 0.977 2.186 ----- RESID 64 (A): -1.658 -0.424 0.682 1.913 -0.405 ----- RESID 65 (T): -6.519 -0.063 -1.671 -0.477 2.366 ----- RESID 66 (F): -4.547 -0.332 ----- 0.164 1.545 ----- RESID 67 (Y): ----- 0.771 0.253 -2.082 -0.803 ----- RESID 68 (S): -0.116 -0.245 -2.394 0.181 -0.067 ----- RESID 69 (S): -2.231 -0.406 ----- 0.694 0.050 ----- RESID 70 (P): ----- -0.092 0.730 0.954 -0.212 ----- RESID 71 (G): -1.149 ----- -0.246 0.531 ----- ----- RESID 72 (L): 1.080 -0.426 -0.795 0.467 -1.452 ----- RESID 73 (T): 3.107 -0.236 -0.393 0.729 0.550 ----- RESID 74 (R): -0.421 -0.030 0.160 0.799 0.998 ----- RESID 75 (H): 0.073 -0.272 -0.678 0.758 -1.524 ----- RESID 76 (I): 0.960 -0.529 -0.412 0.815 -0.033 ----- RESID 77 (N): -2.073 -0.202 -0.162 0.010 0.290 ----- RESID 78 (K): -1.797 -0.074 1.252 -0.264 0.563 ----- RESID 79 (C): -2.969 -0.316 -0.339 2.316 -0.867 ----- RESID 80 (H): -1.202 0.307 ----- -2.263 -2.610 ----- RESID 81 (P): ----- -0.230 0.902 0.794 -0.700 ----- RESID 82 (S): -1.294 -0.103 -0.105 0.661 1.623 ----- RESID 83 (E): -1.863 -0.224 0.169 -0.053 -0.354 ----- RESID 84 (N): 1.313 0.041 -1.097 -0.343 -0.123 ----- DATA CS_STAT_INFO N RMS: 2.735 ppm Count: 66 Average Difference: 0.062 +/- 2.755 ppm DATA CS_STAT_INFO HA RMS: 0.293 ppm Count: 74 Average Difference: 0.068 +/- 0.287 ppm DATA CS_STAT_INFO C RMS: 14.770 ppm Count: 68 Average Difference: 1.672 +/- 14.784 ppm DATA CS_STAT_INFO CA RMS: 1.060 ppm Count: 74 Average Difference: -0.332 +/- 1.014 ppm DATA CS_STAT_INFO CB RMS: 1.330 ppm Count: 66 Average Difference: -0.149 +/- 1.332 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 11 (M): HA 4.440 4.440 4.576 -0.136 RESID 11 (M): C 176.600 176.600 175.517 1.083 RESID 11 (M): CA 55.600 55.600 55.888 -0.288 RESID 11 (M): CB 32.700 32.700 34.197 -1.497 RESID 12 (G): N 110.000 110.000 107.037 2.963 RESID 12 (G): C 173.900 173.900 174.176 -0.276 RESID 12 (G): CA 45.300 45.300 44.239 1.061 RESID 13 (D): N 120.500 120.500 119.496 1.004 RESID 13 (D): HA 4.640 4.640 4.425 0.215 RESID 13 (D): C 176.900 176.900 176.919 -0.019 RESID 13 (D): CA 54.500 54.500 56.600 -2.100 RESID 13 (D): CB 41.400 41.400 41.266 0.134 RESID 14 (G): N 109.300 109.300 106.026 3.274 RESID 14 (G): C 174.500 174.500 173.562 0.938 RESID 14 (G): CA 45.500 45.500 45.054 0.446 RESID 15 (E): N 120.600 120.600 118.329 2.271 RESID 15 (E): HA 4.280 4.280 4.618 -0.338 RESID 15 (E): C 177.200 177.200 176.029 1.171 RESID 15 (E): CA 56.800 56.800 55.046 1.754 RESID 15 (E): CB 30.100 30.100 30.453 -0.353 RESID 16 (G): N 109.900 109.900 107.420 2.480 RESID 16 (G): C 174.100 174.100 173.782 0.318 RESID 16 (G): CA 45.500 45.500 45.615 -0.115 RESID 17 (A): N 123.500 123.500 125.730 -2.230 RESID 17 (A): HA 4.300 4.300 4.332 -0.032 RESID 17 (A): C 178.300 178.300 178.363 -0.063 RESID 17 (A): CA 52.800 52.800 52.053 0.747 RESID 17 (A): CB 19.300 19.300 19.059 0.240 RESID 18 (G): N 108.000 108.000 113.356 -5.356 RESID 18 (G): C 174.400 174.400 173.997 0.403 RESID 18 (G): CA 45.400 45.400 44.855 0.545 RESID 19 (V): N 119.100 119.100 120.165 -1.065 RESID 19 (V): HA 4.090 4.090 4.634 -0.544 RESID 19 (V): C 176.400 176.400 175.673 0.727 RESID 19 (V): CA 62.500 62.500 61.050 1.450 RESID 19 (V): CB 32.500 32.500 33.676 -1.176 RESID 20 (L): N 125.100 125.100 121.149 3.951 RESID 20 (L): HA 4.330 4.330 4.703 -0.373 RESID 20 (L): C 177.900 177.900 176.930 0.970 RESID 20 (L): CA 55.400 55.400 54.412 0.988 RESID 20 (L): CB 42.200 42.200 42.161 0.039 RESID 21 (G): N 109.300 109.300 107.774 1.526 RESID 21 (G): C 174.200 174.200 175.532 -1.332 RESID 21 (G): CA 45.400 45.400 44.551 0.849 RESID 22 (L): N 121.600 121.600 123.691 -2.091 RESID 22 (L): HA 4.370 4.370 4.302 0.068 RESID 22 (L): C 177.600 177.600 177.506 0.094 RESID 22 (L): CA 55.200 55.200 56.355 -1.155 RESID 22 (L): CB 42.500 42.500 41.946 0.554 RESID 23 (S): N 116.500 116.500 115.284 1.216 RESID 23 (S): HA 4.440 4.440 4.336 0.104 RESID 23 (S): C 174.300 174.300 175.029 -0.729 RESID 23 (S): CA 58.300 58.300 59.391 -1.091 RESID 23 (S): CB 63.800 63.800 63.356 0.444 RESID 24 (A): N 126.000 126.000 123.433 2.567 RESID 24 (A): HA 4.350 4.350 3.923 0.427 RESID 24 (A): C 177.700 177.700 176.981 0.719 RESID 24 (A): CA 52.700 52.700 54.122 -1.422 RESID 24 (A): CB 19.400 19.400 17.284 2.116 RESID 25 (S): N 114.700 114.700 117.280 -2.580 RESID 25 (S): HA 4.430 4.430 4.657 -0.227 RESID 25 (S): C 174.200 174.200 173.807 0.393 RESID 25 (S): CA 58.200 58.200 57.126 1.074 RESID 25 (S): CB 63.900 63.900 64.073 -0.173 RESID 26 (A): N 125.900 125.900 129.208 -3.308 RESID 26 (A): HA 4.340 4.340 4.380 -0.040 RESID 26 (A): C 177.400 177.400 177.627 -0.227 RESID 26 (A): CA 52.500 52.500 52.201 0.299 RESID 26 (A): CB 19.400 19.400 19.425 -0.025 RESID 27 (E): N 120.100 120.100 122.613 -2.513 RESID 27 (E): HA 4.240 4.240 4.374 -0.134 RESID 27 (E): C 175.400 175.400 175.378 0.022 RESID 27 (E): CA 56.200 56.200 55.295 0.905 RESID 27 (E): CB 30.700 30.700 30.699 0.001 RESID 28 (C): N 119.400 119.400 114.981 4.419 RESID 28 (C): HA 4.590 4.590 4.127 0.463 RESID 28 (C): C 173.000 173.000 173.671 -0.671 RESID 28 (C): CA 57.900 57.900 60.178 -2.278 RESID 28 (C): CB 28.700 28.700 28.242 0.458 RESID 29 (H): N 124.500 124.500 122.220 2.280 RESID 29 (H): HA 4.640 4.640 4.690 -0.050 RESID 29 (H): C 174.700 174.700 174.660 0.040 RESID 29 (H): CA 55.300 55.300 56.229 -0.929 RESID 29 (H): CB 32.400 32.400 30.293 2.107 RESID 30 (L): N 123.900 123.900 125.685 -1.785 RESID 30 (L): HA 5.070 5.070 4.901 0.169 RESID 30 (L): C 178.500 178.500 177.083 1.417 RESID 30 (L): CA 53.800 53.800 53.429 0.371 RESID 30 (L): CB 43.700 43.700 43.476 0.224 RESID 31 (C): N 126.700 126.700 124.417 2.283 RESID 31 (C): HA 4.810 4.810 4.775 0.035 RESID 31 (C): C 53.800 53.800 175.157 -121.357 RESID 31 (C): CA 57.100 57.100 57.301 -0.201 RESID 31 (C): CB 30.300 30.300 27.056 3.244 RESID 32 (P): HA 4.460 4.460 4.252 0.208 RESID 32 (P): C 176.000 176.000 176.335 -0.335 RESID 32 (P): CA 64.000 64.000 65.063 -1.063 RESID 32 (P): CB 32.200 32.200 31.712 0.488 RESID 33 (V): N 122.000 122.000 113.274 8.726 RESID 33 (V): HA 3.810 3.810 4.045 -0.235 RESID 33 (V): C 176.700 176.700 176.009 0.691 RESID 33 (V): CA 64.800 64.800 62.850 1.950 RESID 33 (V): CB 32.700 32.700 32.047 0.653 RESID 34 (C): N 117.100 117.100 117.836 -0.736 RESID 34 (C): HA 5.170 5.170 4.834 0.336 RESID 34 (C): C 176.800 176.800 174.995 1.805 RESID 34 (C): CA 58.500 58.500 56.655 1.845 RESID 34 (C): CB 32.700 32.700 30.052 2.647 RESID 35 (G): N 112.500 112.500 109.405 3.095 RESID 35 (G): C 173.200 173.200 173.668 -0.468 RESID 35 (G): CA 46.400 46.400 46.436 -0.036 RESID 36 (E): N 122.500 122.500 123.718 -1.218 RESID 36 (E): HA 3.990 3.990 4.109 -0.119 RESID 36 (E): C 173.800 173.800 174.758 -0.958 RESID 36 (E): CA 57.900 57.900 54.879 3.021 RESID 36 (E): CB 30.500 30.500 31.069 -0.569 RESID 37 (S): N 116.300 116.300 120.618 -4.318 RESID 37 (S): HA 4.820 4.820 4.374 0.446 RESID 37 (S): C 173.300 173.300 173.346 -0.046 RESID 37 (S): CA 57.200 57.200 58.718 -1.518 RESID 37 (S): CB 65.300 65.300 63.247 2.053 RESID 38 (F): N 120.000 120.000 125.034 -5.034 RESID 38 (F): HA 4.650 4.650 4.726 -0.076 RESID 38 (F): CA 57.400 57.400 57.279 0.121 RESID 38 (F): CB 44.000 44.000 41.991 2.009 RESID 39 (A): HA 4.590 4.590 4.177 0.413 RESID 39 (A): C 176.700 176.700 177.276 -0.576 RESID 39 (A): CA 52.700 52.700 53.893 -1.193 RESID 39 (A): CB 19.400 19.400 19.091 0.309 RESID 40 (S): N 107.500 107.500 112.754 -5.254 RESID 40 (S): HA 4.560 4.560 4.732 -0.172 RESID 40 (S): C 173.400 173.400 174.880 -1.480 RESID 40 (S): CA 56.100 56.100 56.482 -0.382 RESID 40 (S): CB 66.400 66.400 64.924 1.476 RESID 41 (K): N 124.400 124.400 123.087 1.313 RESID 41 (K): HA 3.440 3.440 4.085 -0.645 RESID 41 (K): C 178.600 178.600 178.199 0.401 RESID 41 (K): CA 58.200 58.200 58.531 -0.331 RESID 41 (K): CB 32.100 32.100 32.412 -0.312 RESID 42 (G): N 105.900 105.900 106.365 -0.465 RESID 42 (G): C 176.700 176.700 175.409 1.291 RESID 42 (G): CA 46.900 46.900 46.784 0.116 RESID 43 (A): N 123.500 123.500 123.077 0.423 RESID 43 (A): HA 4.050 4.050 3.823 0.227 RESID 43 (A): C 179.700 179.700 178.753 0.947 RESID 43 (A): CA 54.700 54.700 54.220 0.480 RESID 43 (A): CB 18.800 18.800 17.908 0.892 RESID 44 (Q): N 121.800 121.800 119.030 2.770 RESID 44 (Q): HA 2.600 2.600 3.982 -1.382 RESID 44 (Q): C 177.500 177.500 178.051 -0.551 RESID 44 (Q): CA 59.400 59.400 59.006 0.394 RESID 44 (Q): CB 27.600 27.600 28.439 -0.839 RESID 45 (E): N 120.200 120.200 118.955 1.245 RESID 45 (E): HA 3.770 3.770 3.896 -0.126 RESID 45 (E): C 179.000 179.000 178.763 0.237 RESID 45 (E): CA 59.900 59.900 59.331 0.570 RESID 45 (E): CB 29.400 29.400 29.365 0.035 RESID 46 (R): N 119.900 119.900 118.194 1.706 RESID 46 (R): HA 3.900 3.900 3.988 -0.088 RESID 46 (R): C 177.800 177.800 178.196 -0.396 RESID 46 (R): CA 59.600 59.600 59.422 0.177 RESID 46 (R): CB 30.100 30.100 29.522 0.578 RESID 47 (H): N 118.200 118.200 119.754 -1.554 RESID 47 (H): HA 4.140 4.140 4.399 -0.259 RESID 47 (H): C 176.300 176.300 177.378 -1.078 RESID 47 (H): CA 59.600 59.600 59.374 0.226 RESID 47 (H): CB 27.900 27.900 30.343 -2.443 RESID 48 (L): N 120.000 120.000 119.011 0.989 RESID 48 (L): HA 3.810 3.810 4.167 -0.357 RESID 48 (L): C 178.500 178.500 178.198 0.302 RESID 48 (L): CA 59.200 59.200 57.994 1.206 RESID 48 (L): CB 42.700 42.700 42.232 0.468 RESID 49 (R): N 115.400 115.400 115.911 -0.511 RESID 49 (R): HA 3.900 3.900 4.055 -0.155 RESID 49 (R): C 177.600 177.600 177.929 -0.329 RESID 49 (R): CA 58.700 58.700 57.797 0.903 RESID 49 (R): CB 30.500 30.500 29.970 0.530 RESID 50 (L): N 117.200 117.200 117.929 -0.729 RESID 50 (L): HA 4.200 4.200 4.132 0.068 RESID 50 (L): C 179.000 179.000 177.906 1.094 RESID 50 (L): CA 56.800 56.800 56.837 -0.037 RESID 50 (L): CB 42.700 42.700 42.297 0.403 RESID 51 (L): N 117.800 117.800 115.213 2.587 RESID 51 (L): HA 4.270 4.270 4.316 -0.046 RESID 51 (L): C 178.100 178.100 178.363 -0.263 RESID 51 (L): CA 55.000 55.000 55.820 -0.820 RESID 51 (L): CB 41.200 41.200 42.922 -1.722 RESID 52 (H): N 115.300 115.300 118.277 -2.977 RESID 52 (H): HA 5.360 5.360 4.595 0.765 RESID 52 (H): C 175.000 175.000 174.771 0.229 RESID 52 (H): CA 52.800 52.800 54.767 -1.967 RESID 52 (H): CB 28.900 28.900 28.775 0.125 RESID 53 (A): N 122.100 122.100 121.504 0.596 RESID 53 (A): HA 4.070 4.070 4.180 -0.110 RESID 53 (A): C 178.300 178.300 177.415 0.885 RESID 53 (A): CA 54.600 54.600 52.851 1.749 RESID 53 (A): CB 18.600 18.600 18.426 0.174 RESID 54 (A): N 118.200 118.200 119.704 -1.504 RESID 54 (A): HA 4.290 4.290 4.086 0.204 RESID 54 (A): C 177.700 177.700 179.175 -1.475 RESID 54 (A): CA 52.800 52.800 54.447 -1.647 RESID 54 (A): CB 19.000 19.000 18.788 0.212 RESID 55 (Q): N 118.200 118.200 113.323 4.877 RESID 55 (Q): HA 4.380 4.380 4.382 -0.002 RESID 55 (Q): C 173.700 173.700 174.350 -0.650 RESID 55 (Q): CA 55.500 55.500 54.983 0.517 RESID 55 (Q): CB 30.300 30.300 30.111 0.189 RESID 56 (V): N 115.300 115.300 114.510 0.790 RESID 56 (V): HA 4.410 4.410 3.955 0.455 RESID 56 (V): C 174.500 174.500 173.778 0.722 RESID 56 (V): CA 60.900 60.900 59.749 1.151 RESID 56 (V): CB 33.900 33.900 33.739 0.161 RESID 57 (F): N 122.700 122.700 121.346 1.354 RESID 57 (F): HA 4.830 4.830 4.963 -0.133 RESID 57 (F): CA 55.200 55.200 55.086 0.114 RESID 57 (F): CB 40.000 40.000 40.302 -0.302 RESID 58 (P): HA 4.720 4.720 4.760 -0.040 RESID 58 (P): C 175.700 175.700 176.216 -0.516 RESID 58 (P): CA 62.100 62.100 62.211 -0.111 RESID 58 (P): CB 32.300 32.300 31.636 0.664 RESID 59 (C): N 125.200 125.200 126.171 -0.971 RESID 59 (C): HA 4.420 4.420 4.423 -0.003 RESID 59 (C): C 176.300 176.300 176.226 0.074 RESID 59 (C): CA 60.800 60.800 58.946 1.854 RESID 59 (C): CB 29.500 29.500 27.322 2.178 RESID 60 (K): N 126.400 126.400 128.306 -1.906 RESID 60 (K): HA 4.160 4.160 3.892 0.268 RESID 60 (K): C 176.800 176.800 176.617 0.183 RESID 60 (K): CA 57.100 57.100 58.756 -1.656 RESID 60 (K): CB 32.400 32.400 31.975 0.425 RESID 61 (Y): N 121.900 121.900 115.895 6.005 RESID 61 (Y): HA 4.510 4.510 4.366 0.144 RESID 61 (Y): C 174.300 174.300 175.387 -1.087 RESID 61 (Y): CA 57.700 57.700 58.197 -0.497 RESID 61 (Y): CB 38.000 38.000 37.740 0.260 RESID 62 (C): N 122.800 122.800 115.444 7.356 RESID 62 (C): HA 5.070 5.070 4.818 0.252 RESID 62 (C): CA 58.200 58.200 55.140 3.060 RESID 62 (C): CB 29.600 29.600 29.602 -0.002 RESID 63 (P): HA 4.570 4.570 4.244 0.326 RESID 63 (P): C 176.500 176.500 175.435 1.065 RESID 63 (P): CA 64.100 64.100 63.053 1.047 RESID 63 (P): CB 31.900 31.900 29.488 2.412 RESID 64 (A): N 125.400 125.400 127.031 -1.631 RESID 64 (A): HA 4.030 4.030 4.461 -0.431 RESID 64 (A): C 176.100 176.100 175.319 0.781 RESID 64 (A): CA 53.900 53.900 51.379 2.521 RESID 64 (A): CB 20.200 20.200 20.803 -0.603 RESID 65 (T): N 113.200 113.200 119.045 -5.845 RESID 65 (T): HA 4.440 4.440 4.238 0.202 RESID 65 (T): C 171.400 171.400 172.875 -1.475 RESID 65 (T): CA 61.400 61.400 62.195 -0.795 RESID 65 (T): CB 71.600 71.600 69.327 2.273 RESID 66 (F): N 120.900 120.900 124.982 -4.082 RESID 66 (F): HA 4.420 4.420 4.892 -0.472 RESID 66 (F): CA 57.200 57.200 57.002 0.198 RESID 66 (F): CB 42.700 42.700 42.318 0.382 RESID 67 (Y): HA 5.280 5.280 4.821 0.459 RESID 67 (Y): C 174.800 174.800 175.535 -0.735 RESID 67 (Y): CA 57.800 57.800 58.250 -0.450 RESID 67 (Y): CB 38.500 38.500 37.913 0.587 RESID 68 (S): N 112.800 112.800 113.251 -0.451 RESID 68 (S): HA 4.440 4.440 4.890 -0.450 RESID 68 (S): C 172.200 172.200 174.664 -2.464 RESID 68 (S): CA 57.000 57.000 57.361 -0.361 RESID 68 (S): CB 66.400 66.400 66.591 -0.191 RESID 69 (S): N 117.800 117.800 118.281 -0.481 RESID 69 (S): HA 3.630 3.630 4.153 -0.523 RESID 69 (S): CA 61.900 61.900 61.759 0.141 RESID 69 (S): CB 60.900 60.900 60.598 0.302 RESID 70 (P): HA 4.260 4.260 4.205 0.055 RESID 70 (P): C 179.000 179.000 178.756 0.244 RESID 70 (P): CA 65.700 65.700 65.943 -0.243 RESID 70 (P): CB 31.000 31.000 31.183 -0.183 RESID 71 (G): N 105.000 105.000 105.107 -0.107 RESID 71 (G): C 175.700 175.700 175.703 -0.003 RESID 71 (G): CA 46.700 46.700 46.420 0.280 RESID 72 (L): N 123.600 123.600 122.337 1.263 RESID 72 (L): HA 3.490 3.490 4.109 -0.619 RESID 72 (L): C 177.900 177.900 178.760 -0.860 RESID 72 (L): CA 57.800 57.800 57.621 0.179 RESID 72 (L): CB 40.300 40.300 41.807 -1.507 RESID 73 (T): N 117.100 117.100 112.845 4.255 RESID 73 (T): HA 3.710 3.710 4.006 -0.296 RESID 73 (T): C 176.100 176.100 176.561 -0.461 RESID 73 (T): CA 67.300 67.300 65.425 1.875 RESID 73 (T): CB 68.700 68.700 68.460 0.240 RESID 74 (R): N 120.200 120.200 121.001 -0.801 RESID 74 (R): HA 3.980 3.980 3.962 0.018 RESID 74 (R): C 178.500 178.500 178.497 0.003 RESID 74 (R): CA 59.600 59.600 59.839 -0.239 RESID 74 (R): CB 30.100 30.100 30.051 0.049 RESID 75 (H): N 118.700 118.700 117.578 1.122 RESID 75 (H): HA 4.270 4.270 4.502 -0.232 RESID 75 (H): C 176.900 176.900 176.886 0.014 RESID 75 (H): CA 59.600 59.600 59.033 0.567 RESID 75 (H): CB 28.900 28.900 30.209 -1.309 RESID 76 (I): N 121.600 121.600 120.561 1.039 RESID 76 (I): HA 3.420 3.420 4.034 -0.614 RESID 76 (I): C 177.800 177.800 178.169 -0.369 RESID 76 (I): CA 66.300 66.300 65.140 1.160 RESID 76 (I): CB 38.000 38.000 38.191 -0.191 RESID 77 (N): N 115.900 115.900 118.325 -2.425 RESID 77 (N): HA 4.270 4.270 4.464 -0.194 RESID 77 (N): C 176.400 176.400 176.559 -0.159 RESID 77 (N): CA 55.800 55.800 55.842 -0.042 RESID 77 (N): CB 38.400 38.400 38.081 0.319 RESID 78 (K): N 116.200 116.200 118.817 -2.617 RESID 78 (K): HA 4.170 4.170 4.253 -0.083 RESID 78 (K): C 178.400 178.400 177.319 1.081 RESID 78 (K): CA 58.100 58.100 58.665 -0.565 RESID 78 (K): CB 34.000 34.000 33.600 0.400 RESID 79 (C): N 113.900 113.900 115.167 -1.267 RESID 79 (C): HA 4.090 4.090 4.335 -0.245 RESID 79 (C): C 174.200 174.200 175.290 -1.090 RESID 79 (C): CA 60.700 60.700 59.827 0.873 RESID 79 (C): CB 28.000 28.000 29.553 -1.553 RESID 80 (H): N 117.000 117.000 118.174 -1.174 RESID 80 (H): HA 5.280 5.280 4.799 0.481 RESID 80 (H): CA 51.700 51.700 54.732 -3.032 RESID 80 (H): CB 28.700 28.700 30.836 -2.136 RESID 81 (P): HA 4.320 4.320 4.531 -0.211 RESID 81 (P): C 178.100 178.100 176.679 1.421 RESID 81 (P): CA 64.700 64.700 63.392 1.308 RESID 81 (P): CB 31.500 31.500 32.332 -0.832 RESID 82 (S): N 114.100 114.100 115.283 -1.183 RESID 82 (S): HA 4.340 4.340 4.517 -0.177 RESID 82 (S): C 174.900 174.900 174.215 0.685 RESID 82 (S): CA 59.000 59.000 58.272 0.728 RESID 82 (S): CB 63.300 63.300 62.648 0.652 RESID 83 (E): N 120.600 120.600 121.270 -0.670 RESID 83 (E): HA 4.230 4.230 4.384 -0.154 RESID 83 (E): C 176.300 176.300 176.031 0.269 RESID 83 (E): CA 56.100 56.100 55.325 0.775 RESID 83 (E): CB 29.400 29.400 31.235 -1.835 RESID 84 (N): N 119.100 119.100 118.027 1.073 RESID 84 (N): HA 4.710 4.710 4.469 0.241 RESID 84 (N): C 174.100 174.100 174.163 -0.063 RESID 84 (N): CA 53.200 53.200 54.251 -1.050 RESID 84 (N): CB 39.000 39.000 37.599 1.401 N HA C CA CB H RESID 12 (G): 2.963 ----- -0.276 1.061 ----- ----- RESID 13 (D): 1.004 0.215 -0.019 -2.100 0.134 ----- RESID 14 (G): 3.274 ----- 0.938 0.446 ----- ----- RESID 15 (E): 2.271 -0.338 1.171 1.754 -0.353 ----- RESID 16 (G): 2.480 ----- 0.318 -0.115 ----- ----- RESID 17 (A): -2.230 -0.032 -0.063 0.747 0.240 ----- RESID 18 (G): -5.356 ----- 0.403 0.545 ----- ----- RESID 19 (V): -1.065 -0.544 0.727 1.450 -1.176 ----- RESID 20 (L): 3.951 -0.373 0.970 0.988 0.039 ----- RESID 21 (G): 1.526 ----- -1.332 0.849 ----- ----- RESID 22 (L): -2.091 0.068 0.094 -1.155 0.554 ----- RESID 23 (S): 1.216 0.104 -0.729 -1.091 0.444 ----- RESID 24 (A): 2.567 0.427 0.719 -1.422 2.116 ----- RESID 25 (S): -2.580 -0.227 0.393 1.074 -0.173 ----- RESID 26 (A): -3.308 -0.040 -0.227 0.299 -0.025 ----- RESID 27 (E): -2.513 -0.134 0.022 0.905 0.001 ----- RESID 28 (C): 4.419 0.463 -0.671 -2.278 0.458 ----- RESID 29 (H): 2.280 -0.050 0.040 -0.929 2.107 ----- RESID 30 (L): -1.785 0.169 1.417 0.371 0.224 ----- RESID 31 (C): 2.283 0.035 -121.357 -0.201 3.244 ----- RESID 32 (P): ----- 0.208 -0.335 -1.063 0.488 ----- RESID 33 (V): 8.726 -0.235 0.691 1.950 0.653 ----- RESID 34 (C): -0.736 0.336 1.805 1.845 2.647 ----- RESID 35 (G): 3.095 ----- -0.468 -0.036 ----- ----- RESID 36 (E): -1.218 -0.119 -0.958 3.021 -0.569 ----- RESID 37 (S): -4.318 0.446 -0.046 -1.518 2.053 ----- RESID 38 (F): -5.034 -0.076 ----- 0.121 2.009 ----- RESID 39 (A): ----- 0.413 -0.576 -1.193 0.309 ----- RESID 40 (S): -5.254 -0.172 -1.480 -0.382 1.476 ----- RESID 41 (K): 1.313 -0.645 0.401 -0.331 -0.312 ----- RESID 42 (G): -0.465 ----- 1.291 0.116 ----- ----- RESID 43 (A): 0.423 0.227 0.947 0.480 0.892 ----- RESID 44 (Q): 2.770 -1.382 -0.551 0.394 -0.839 ----- RESID 45 (E): 1.245 -0.126 0.237 0.570 0.035 ----- RESID 46 (R): 1.706 -0.088 -0.396 0.177 0.578 ----- RESID 47 (H): -1.554 -0.259 -1.078 0.226 -2.443 ----- RESID 48 (L): 0.989 -0.357 0.302 1.206 0.468 ----- RESID 49 (R): -0.511 -0.155 -0.329 0.903 0.530 ----- RESID 50 (L): -0.729 0.068 1.094 -0.037 0.403 ----- RESID 51 (L): 2.587 -0.046 -0.263 -0.820 -1.722 ----- RESID 52 (H): -2.977 0.765 0.229 -1.967 0.125 ----- RESID 53 (A): 0.596 -0.110 0.885 1.749 0.174 ----- RESID 54 (A): -1.504 0.204 -1.475 -1.647 0.212 ----- RESID 55 (Q): 4.877 -0.002 -0.650 0.517 0.189 ----- RESID 56 (V): 0.790 0.455 0.722 1.151 0.161 ----- RESID 57 (F): 1.354 -0.133 ----- 0.114 -0.302 ----- RESID 58 (P): ----- -0.040 -0.516 -0.111 0.664 ----- RESID 59 (C): -0.971 -0.003 0.074 1.854 2.178 ----- RESID 60 (K): -1.906 0.268 0.183 -1.656 0.425 ----- RESID 61 (Y): 6.005 0.144 -1.087 -0.497 0.260 ----- RESID 62 (C): 7.356 0.252 ----- 3.060 -0.002 ----- RESID 63 (P): ----- 0.326 1.065 1.047 2.412 ----- RESID 64 (A): -1.631 -0.431 0.781 2.521 -0.603 ----- RESID 65 (T): -5.845 0.202 -1.475 -0.795 2.273 ----- RESID 66 (F): -4.082 -0.472 ----- 0.198 0.382 ----- RESID 67 (Y): ----- 0.459 -0.735 -0.450 0.587 ----- RESID 68 (S): -0.451 -0.450 -2.464 -0.361 -0.191 ----- RESID 69 (S): -0.481 -0.523 ----- 0.141 0.302 ----- RESID 70 (P): ----- 0.055 0.244 -0.243 -0.183 ----- RESID 71 (G): -0.107 ----- -0.003 0.280 ----- ----- RESID 72 (L): 1.263 -0.619 -0.860 0.179 -1.507 ----- RESID 73 (T): 4.255 -0.296 -0.461 1.875 0.240 ----- RESID 74 (R): -0.801 0.018 0.003 -0.239 0.049 ----- RESID 75 (H): 1.122 -0.232 0.014 0.567 -1.309 ----- RESID 76 (I): 1.039 -0.614 -0.369 1.160 -0.191 ----- RESID 77 (N): -2.425 -0.194 -0.159 -0.042 0.319 ----- RESID 78 (K): -2.617 -0.083 1.081 -0.565 0.400 ----- RESID 79 (C): -1.267 -0.245 -1.090 0.873 -1.553 ----- RESID 80 (H): -1.174 0.481 ----- -3.032 -2.136 ----- RESID 81 (P): ----- -0.211 1.421 1.308 -0.832 ----- RESID 82 (S): -1.183 -0.177 0.685 0.728 0.652 ----- RESID 83 (E): -0.670 -0.154 0.269 0.775 -1.835 ----- RESID 84 (N): 1.073 0.241 -0.063 -1.050 1.401 ----- DATA CS_STAT_INFO N RMS: 2.929 ppm Count: 66 Average Difference: -0.182 +/- 2.946 ppm DATA CS_STAT_INFO HA RMS: 0.339 ppm Count: 74 Average Difference: 0.040 +/- 0.339 ppm DATA CS_STAT_INFO C RMS: 14.740 ppm Count: 68 Average Difference: 1.762 +/- 14.743 ppm DATA CS_STAT_INFO CA RMS: 1.201 ppm Count: 74 Average Difference: -0.189 +/- 1.194 ppm DATA CS_STAT_INFO CB RMS: 1.165 ppm Count: 66 Average Difference: -0.239 +/- 1.149 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 11 (M): HA 4.440 4.440 4.561 -0.121 RESID 11 (M): C 176.600 176.600 175.476 1.124 RESID 11 (M): CA 55.600 55.600 54.462 1.138 RESID 11 (M): CB 32.700 32.700 33.247 -0.547 RESID 12 (G): N 110.000 110.000 109.577 0.423 RESID 12 (G): C 173.900 173.900 173.685 0.215 RESID 12 (G): CA 45.300 45.300 45.343 -0.043 RESID 13 (D): N 120.500 120.500 120.264 0.236 RESID 13 (D): HA 4.640 4.640 4.657 -0.017 RESID 13 (D): C 176.900 176.900 176.965 -0.065 RESID 13 (D): CA 54.500 54.500 54.097 0.403 RESID 13 (D): CB 41.400 41.400 42.069 -0.669 RESID 14 (G): N 109.300 109.300 109.312 -0.012 RESID 14 (G): C 174.500 174.500 173.798 0.702 RESID 14 (G): CA 45.500 45.500 44.812 0.688 RESID 15 (E): N 120.600 120.600 123.188 -2.588 RESID 15 (E): HA 4.280 4.280 4.114 0.166 RESID 15 (E): C 177.200 177.200 177.130 0.070 RESID 15 (E): CA 56.800 56.800 57.355 -0.555 RESID 15 (E): CB 30.100 30.100 29.000 1.100 RESID 16 (G): N 109.900 109.900 112.459 -2.559 RESID 16 (G): C 174.100 174.100 173.856 0.244 RESID 16 (G): CA 45.500 45.500 44.887 0.613 RESID 17 (A): N 123.500 123.500 124.273 -0.773 RESID 17 (A): HA 4.300 4.300 4.452 -0.152 RESID 17 (A): C 178.300 178.300 177.789 0.511 RESID 17 (A): CA 52.800 52.800 51.747 1.053 RESID 17 (A): CB 19.300 19.300 20.021 -0.721 RESID 18 (G): N 108.000 108.000 106.194 1.806 RESID 18 (G): C 174.400 174.400 174.415 -0.015 RESID 18 (G): CA 45.400 45.400 44.570 0.830 RESID 19 (V): N 119.100 119.100 118.808 0.292 RESID 19 (V): HA 4.090 4.090 4.486 -0.396 RESID 19 (V): C 176.400 176.400 175.455 0.945 RESID 19 (V): CA 62.500 62.500 61.048 1.452 RESID 19 (V): CB 32.500 32.500 32.615 -0.115 RESID 20 (L): N 125.100 125.100 118.677 6.423 RESID 20 (L): HA 4.330 4.330 4.913 -0.583 RESID 20 (L): C 177.900 177.900 176.169 1.731 RESID 20 (L): CA 55.400 55.400 54.690 0.710 RESID 20 (L): CB 42.200 42.200 42.779 -0.579 RESID 21 (G): N 109.300 109.300 108.284 1.016 RESID 21 (G): C 174.200 174.200 173.536 0.664 RESID 21 (G): CA 45.400 45.400 44.882 0.518 RESID 22 (L): N 121.600 121.600 122.223 -0.623 RESID 22 (L): HA 4.370 4.370 4.416 -0.046 RESID 22 (L): C 177.600 177.600 176.536 1.064 RESID 22 (L): CA 55.200 55.200 54.737 0.463 RESID 22 (L): CB 42.500 42.500 40.094 2.406 RESID 23 (S): N 116.500 116.500 120.397 -3.897 RESID 23 (S): HA 4.440 4.440 4.626 -0.186 RESID 23 (S): C 174.300 174.300 173.178 1.122 RESID 23 (S): CA 58.300 58.300 58.934 -0.634 RESID 23 (S): CB 63.800 63.800 64.236 -0.435 RESID 24 (A): N 126.000 126.000 129.608 -3.608 RESID 24 (A): HA 4.350 4.350 4.718 -0.368 RESID 24 (A): C 177.700 177.700 177.563 0.137 RESID 24 (A): CA 52.700 52.700 51.869 0.831 RESID 24 (A): CB 19.400 19.400 19.027 0.373 RESID 25 (S): N 114.700 114.700 119.046 -4.346 RESID 25 (S): HA 4.430 4.430 4.235 0.195 RESID 25 (S): C 174.200 174.200 175.563 -1.363 RESID 25 (S): CA 58.200 58.200 59.194 -0.994 RESID 25 (S): CB 63.900 63.900 63.477 0.423 RESID 26 (A): N 125.900 125.900 122.929 2.971 RESID 26 (A): HA 4.340 4.340 4.411 -0.071 RESID 26 (A): C 177.400 177.400 176.504 0.896 RESID 26 (A): CA 52.500 52.500 51.826 0.674 RESID 26 (A): CB 19.400 19.400 19.636 -0.236 RESID 27 (E): N 120.100 120.100 117.807 2.293 RESID 27 (E): HA 4.240 4.240 4.054 0.186 RESID 27 (E): C 175.400 175.400 175.395 0.005 RESID 27 (E): CA 56.200 56.200 57.121 -0.921 RESID 27 (E): CB 30.700 30.700 27.666 3.034 RESID 28 (C): N 119.400 119.400 121.411 -2.011 RESID 28 (C): HA 4.590 4.590 4.470 0.120 RESID 28 (C): C 173.000 173.000 174.000 -1.000 RESID 28 (C): CA 57.900 57.900 58.683 -0.783 RESID 28 (C): CB 28.700 28.700 30.002 -1.302 RESID 29 (H): N 124.500 124.500 119.198 5.302 RESID 29 (H): HA 4.640 4.640 4.848 -0.208 RESID 29 (H): C 174.700 174.700 173.484 1.216 RESID 29 (H): CA 55.300 55.300 55.411 -0.111 RESID 29 (H): CB 32.400 32.400 32.151 0.249 RESID 30 (L): N 123.900 123.900 124.117 -0.217 RESID 30 (L): HA 5.070 5.070 4.938 0.132 RESID 30 (L): C 178.500 178.500 176.484 2.016 RESID 30 (L): CA 53.800 53.800 53.057 0.743 RESID 30 (L): CB 43.700 43.700 44.418 -0.718 RESID 31 (C): N 126.700 126.700 125.742 0.958 RESID 31 (C): HA 4.810 4.810 4.671 0.139 RESID 31 (C): C 53.800 53.800 174.780 -120.980 RESID 31 (C): CA 57.100 57.100 56.841 0.259 RESID 31 (C): CB 30.300 30.300 27.133 3.167 RESID 32 (P): HA 4.460 4.460 4.103 0.357 RESID 32 (P): C 176.000 176.000 176.377 -0.377 RESID 32 (P): CA 64.000 64.000 65.489 -1.489 RESID 32 (P): CB 32.200 32.200 31.379 0.821 RESID 33 (V): N 122.000 122.000 113.602 8.398 RESID 33 (V): HA 3.810 3.810 3.906 -0.096 RESID 33 (V): C 176.700 176.700 175.735 0.965 RESID 33 (V): CA 64.800 64.800 62.456 2.344 RESID 33 (V): CB 32.700 32.700 32.072 0.628 RESID 34 (C): N 117.100 117.100 117.504 -0.404 RESID 34 (C): HA 5.170 5.170 4.800 0.370 RESID 34 (C): C 176.800 176.800 174.841 1.959 RESID 34 (C): CA 58.500 58.500 57.053 1.447 RESID 34 (C): CB 32.700 32.700 30.082 2.618 RESID 35 (G): N 112.500 112.500 109.820 2.680 RESID 35 (G): C 173.200 173.200 173.834 -0.634 RESID 35 (G): CA 46.400 46.400 46.657 -0.257 RESID 36 (E): N 122.500 122.500 124.746 -2.246 RESID 36 (E): HA 3.990 3.990 4.288 -0.298 RESID 36 (E): C 173.800 173.800 174.454 -0.654 RESID 36 (E): CA 57.900 57.900 56.162 1.738 RESID 36 (E): CB 30.500 30.500 32.250 -1.750 RESID 37 (S): N 116.300 116.300 122.869 -6.569 RESID 37 (S): HA 4.820 4.820 4.473 0.347 RESID 37 (S): C 173.300 173.300 173.840 -0.540 RESID 37 (S): CA 57.200 57.200 58.877 -1.677 RESID 37 (S): CB 65.300 65.300 63.142 2.158 RESID 38 (F): N 120.000 120.000 123.850 -3.850 RESID 38 (F): HA 4.650 4.650 4.696 -0.046 RESID 38 (F): CA 57.400 57.400 56.911 0.489 RESID 38 (F): CB 44.000 44.000 41.944 2.056 RESID 39 (A): HA 4.590 4.590 4.291 0.299 RESID 39 (A): C 176.700 176.700 177.633 -0.933 RESID 39 (A): CA 52.700 52.700 53.587 -0.888 RESID 39 (A): CB 19.400 19.400 19.303 0.097 RESID 40 (S): N 107.500 107.500 112.071 -4.571 RESID 40 (S): HA 4.560 4.560 4.660 -0.100 RESID 40 (S): C 173.400 173.400 175.632 -2.232 RESID 40 (S): CA 56.100 56.100 56.117 -0.017 RESID 40 (S): CB 66.400 66.400 64.389 2.011 RESID 41 (K): N 124.400 124.400 127.127 -2.727 RESID 41 (K): HA 3.440 3.440 3.983 -0.543 RESID 41 (K): C 178.600 178.600 178.067 0.533 RESID 41 (K): CA 58.200 58.200 58.491 -0.291 RESID 41 (K): CB 32.100 32.100 32.085 0.015 RESID 42 (G): N 105.900 105.900 106.767 -0.867 RESID 42 (G): C 176.700 176.700 175.453 1.247 RESID 42 (G): CA 46.900 46.900 47.162 -0.262 RESID 43 (A): N 123.500 123.500 123.089 0.411 RESID 43 (A): HA 4.050 4.050 3.932 0.118 RESID 43 (A): C 179.700 179.700 178.722 0.978 RESID 43 (A): CA 54.700 54.700 54.212 0.488 RESID 43 (A): CB 18.800 18.800 18.128 0.672 RESID 44 (Q): N 121.800 121.800 118.723 3.077 RESID 44 (Q): HA 2.600 2.600 3.435 -0.835 RESID 44 (Q): C 177.500 177.500 178.050 -0.550 RESID 44 (Q): CA 59.400 59.400 58.660 0.740 RESID 44 (Q): CB 27.600 27.600 28.587 -0.987 RESID 45 (E): N 120.200 120.200 118.628 1.572 RESID 45 (E): HA 3.770 3.770 3.992 -0.222 RESID 45 (E): C 179.000 179.000 178.761 0.239 RESID 45 (E): CA 59.900 59.900 58.925 0.975 RESID 45 (E): CB 29.400 29.400 29.530 -0.130 RESID 46 (R): N 119.900 119.900 117.735 2.165 RESID 46 (R): HA 3.900 3.900 4.027 -0.127 RESID 46 (R): C 177.800 177.800 178.311 -0.511 RESID 46 (R): CA 59.600 59.600 59.081 0.519 RESID 46 (R): CB 30.100 30.100 29.574 0.526 RESID 47 (H): N 118.200 118.200 120.183 -1.983 RESID 47 (H): HA 4.140 4.140 4.425 -0.285 RESID 47 (H): C 176.300 176.300 176.960 -0.660 RESID 47 (H): CA 59.600 59.600 59.855 -0.256 RESID 47 (H): CB 27.900 27.900 30.606 -2.706 RESID 48 (L): N 120.000 120.000 118.528 1.472 RESID 48 (L): HA 3.810 3.810 4.189 -0.379 RESID 48 (L): C 178.500 178.500 178.713 -0.213 RESID 48 (L): CA 59.200 59.200 57.807 1.393 RESID 48 (L): CB 42.700 42.700 41.770 0.930 RESID 49 (R): N 115.400 115.400 119.230 -3.830 RESID 49 (R): HA 3.900 3.900 4.180 -0.280 RESID 49 (R): C 177.600 177.600 177.599 0.001 RESID 49 (R): CA 58.700 58.700 58.712 -0.012 RESID 49 (R): CB 30.500 30.500 30.540 -0.040 RESID 50 (L): N 117.200 117.200 117.507 -0.307 RESID 50 (L): HA 4.200 4.200 4.336 -0.136 RESID 50 (L): C 179.000 179.000 178.900 0.100 RESID 50 (L): CA 56.800 56.800 56.470 0.330 RESID 50 (L): CB 42.700 42.700 42.509 0.191 RESID 51 (L): N 117.800 117.800 116.963 0.837 RESID 51 (L): HA 4.270 4.270 4.038 0.232 RESID 51 (L): C 178.100 178.100 177.792 0.308 RESID 51 (L): CA 55.000 55.000 56.208 -1.208 RESID 51 (L): CB 41.200 41.200 42.017 -0.817 RESID 52 (H): N 115.300 115.300 115.725 -0.425 RESID 52 (H): HA 5.360 5.360 4.739 0.621 RESID 52 (H): C 175.000 175.000 174.540 0.460 RESID 52 (H): CA 52.800 52.800 54.845 -2.045 RESID 52 (H): CB 28.900 28.900 30.420 -1.520 RESID 53 (A): N 122.100 122.100 122.224 -0.124 RESID 53 (A): HA 4.070 4.070 4.432 -0.362 RESID 53 (A): C 178.300 178.300 177.456 0.844 RESID 53 (A): CA 54.600 54.600 53.813 0.787 RESID 53 (A): CB 18.600 18.600 19.185 -0.585 RESID 54 (A): N 118.200 118.200 118.935 -0.735 RESID 54 (A): HA 4.290 4.290 4.020 0.270 RESID 54 (A): C 177.700 177.700 178.393 -0.693 RESID 54 (A): CA 52.800 52.800 53.903 -1.103 RESID 54 (A): CB 19.000 19.000 18.453 0.547 RESID 55 (Q): N 118.200 118.200 115.446 2.754 RESID 55 (Q): HA 4.380 4.380 4.191 0.189 RESID 55 (Q): C 173.700 173.700 176.196 -2.496 RESID 55 (Q): CA 55.500 55.500 56.010 -0.510 RESID 55 (Q): CB 30.300 30.300 29.582 0.718 RESID 56 (V): N 115.300 115.300 114.615 0.685 RESID 56 (V): HA 4.410 4.410 4.120 0.290 RESID 56 (V): C 174.500 174.500 174.396 0.104 RESID 56 (V): CA 60.900 60.900 61.027 -0.127 RESID 56 (V): CB 33.900 33.900 32.982 0.918 RESID 57 (F): N 122.700 122.700 120.520 2.180 RESID 57 (F): HA 4.830 4.830 4.996 -0.166 RESID 57 (F): CA 55.200 55.200 54.965 0.235 RESID 57 (F): CB 40.000 40.000 40.237 -0.237 RESID 58 (P): HA 4.720 4.720 4.685 0.035 RESID 58 (P): C 175.700 175.700 176.313 -0.613 RESID 58 (P): CA 62.100 62.100 62.223 -0.123 RESID 58 (P): CB 32.300 32.300 31.181 1.119 RESID 59 (C): N 125.200 125.200 127.194 -1.994 RESID 59 (C): HA 4.420 4.420 4.342 0.078 RESID 59 (C): C 176.300 176.300 176.355 -0.055 RESID 59 (C): CA 60.800 60.800 59.302 1.498 RESID 59 (C): CB 29.500 29.500 27.284 2.216 RESID 60 (K): N 126.400 126.400 127.810 -1.410 RESID 60 (K): HA 4.160 4.160 3.750 0.410 RESID 60 (K): C 176.800 176.800 176.576 0.224 RESID 60 (K): CA 57.100 57.100 59.391 -2.291 RESID 60 (K): CB 32.400 32.400 31.494 0.906 RESID 61 (Y): N 121.900 121.900 114.578 7.322 RESID 61 (Y): HA 4.510 4.510 4.585 -0.075 RESID 61 (Y): C 174.300 174.300 176.651 -2.351 RESID 61 (Y): CA 57.700 57.700 57.543 0.157 RESID 61 (Y): CB 38.000 38.000 38.962 -0.962 RESID 62 (C): N 122.800 122.800 117.208 5.592 RESID 62 (C): HA 5.070 5.070 5.137 -0.067 RESID 62 (C): CA 58.200 58.200 55.419 2.781 RESID 62 (C): CB 29.600 29.600 30.090 -0.490 RESID 63 (P): HA 4.570 4.570 4.349 0.221 RESID 63 (P): C 176.500 176.500 175.628 0.872 RESID 63 (P): CA 64.100 64.100 63.413 0.687 RESID 63 (P): CB 31.900 31.900 29.721 2.179 RESID 64 (A): N 125.400 125.400 128.558 -3.158 RESID 64 (A): HA 4.030 4.030 4.264 -0.234 RESID 64 (A): C 176.100 176.100 175.459 0.641 RESID 64 (A): CA 53.900 53.900 51.736 2.164 RESID 64 (A): CB 20.200 20.200 20.635 -0.435 RESID 65 (T): N 113.200 113.200 119.347 -6.147 RESID 65 (T): HA 4.440 4.440 4.469 -0.029 RESID 65 (T): C 171.400 171.400 173.219 -1.819 RESID 65 (T): CA 61.400 61.400 61.831 -0.431 RESID 65 (T): CB 71.600 71.600 69.313 2.287 RESID 66 (F): N 120.900 120.900 124.194 -3.294 RESID 66 (F): HA 4.420 4.420 4.612 -0.192 RESID 66 (F): CA 57.200 57.200 56.505 0.695 RESID 66 (F): CB 42.700 42.700 42.422 0.278 RESID 67 (Y): HA 5.280 5.280 4.839 0.441 RESID 67 (Y): C 174.800 174.800 175.722 -0.922 RESID 67 (Y): CA 57.800 57.800 57.891 -0.091 RESID 67 (Y): CB 38.500 38.500 38.686 -0.186 RESID 68 (S): N 112.800 112.800 114.295 -1.495 RESID 68 (S): HA 4.440 4.440 4.827 -0.387 RESID 68 (S): C 172.200 172.200 174.531 -2.331 RESID 68 (S): CA 57.000 57.000 57.272 -0.272 RESID 68 (S): CB 66.400 66.400 66.672 -0.272 RESID 69 (S): N 117.800 117.800 120.400 -2.600 RESID 69 (S): HA 3.630 3.630 3.481 0.149 RESID 69 (S): CA 61.900 61.900 62.445 -0.545 RESID 69 (S): CB 60.900 60.900 60.998 -0.098 RESID 70 (P): HA 4.260 4.260 4.273 -0.013 RESID 70 (P): C 179.000 179.000 178.609 0.391 RESID 70 (P): CA 65.700 65.700 65.114 0.586 RESID 70 (P): CB 31.000 31.000 31.216 -0.216 RESID 71 (G): N 105.000 105.000 105.883 -0.883 RESID 71 (G): C 175.700 175.700 176.030 -0.330 RESID 71 (G): CA 46.700 46.700 46.563 0.137 RESID 72 (L): N 123.600 123.600 121.414 2.186 RESID 72 (L): HA 3.490 3.490 4.112 -0.622 RESID 72 (L): C 177.900 177.900 178.677 -0.777 RESID 72 (L): CA 57.800 57.800 57.583 0.217 RESID 72 (L): CB 40.300 40.300 41.756 -1.456 RESID 73 (T): N 117.100 117.100 113.645 3.455 RESID 73 (T): HA 3.710 3.710 4.082 -0.372 RESID 73 (T): C 176.100 176.100 176.296 -0.196 RESID 73 (T): CA 67.300 67.300 65.952 1.348 RESID 73 (T): CB 68.700 68.700 68.393 0.307 RESID 74 (R): N 120.200 120.200 121.953 -1.753 RESID 74 (R): HA 3.980 3.980 4.061 -0.081 RESID 74 (R): C 178.500 178.500 178.139 0.361 RESID 74 (R): CA 59.600 59.600 59.488 0.112 RESID 74 (R): CB 30.100 30.100 29.560 0.540 RESID 75 (H): N 118.700 118.700 119.247 -0.547 RESID 75 (H): HA 4.270 4.270 4.428 -0.158 RESID 75 (H): C 176.900 176.900 177.730 -0.830 RESID 75 (H): CA 59.600 59.600 59.980 -0.380 RESID 75 (H): CB 28.900 28.900 30.313 -1.413 RESID 76 (I): N 121.600 121.600 117.959 3.641 RESID 76 (I): HA 3.420 3.420 3.984 -0.564 RESID 76 (I): C 177.800 177.800 177.473 0.327 RESID 76 (I): CA 66.300 66.300 64.463 1.837 RESID 76 (I): CB 38.000 38.000 37.600 0.400 RESID 77 (N): N 115.900 115.900 116.594 -0.694 RESID 77 (N): HA 4.270 4.270 4.578 -0.308 RESID 77 (N): C 176.400 176.400 176.156 0.244 RESID 77 (N): CA 55.800 55.800 55.642 0.158 RESID 77 (N): CB 38.400 38.400 38.664 -0.264 RESID 78 (K): N 116.200 116.200 119.181 -2.981 RESID 78 (K): HA 4.170 4.170 4.260 -0.090 RESID 78 (K): C 178.400 178.400 176.261 2.139 RESID 78 (K): CA 58.100 58.100 58.206 -0.106 RESID 78 (K): CB 34.000 34.000 34.041 -0.042 RESID 79 (C): N 113.900 113.900 117.247 -3.347 RESID 79 (C): HA 4.090 4.090 4.581 -0.491 RESID 79 (C): C 174.200 174.200 174.287 -0.087 RESID 79 (C): CA 60.700 60.700 58.887 1.813 RESID 79 (C): CB 28.000 28.000 28.678 -0.678 RESID 80 (H): N 117.000 117.000 118.203 -1.203 RESID 80 (H): HA 5.280 5.280 4.832 0.448 RESID 80 (H): CA 51.700 51.700 53.838 -2.138 RESID 80 (H): CB 28.700 28.700 31.765 -3.065 RESID 81 (P): HA 4.320 4.320 4.891 -0.571 RESID 81 (P): C 178.100 178.100 178.056 0.044 RESID 81 (P): CA 64.700 64.700 63.332 1.368 RESID 81 (P): CB 31.500 31.500 32.200 -0.700 RESID 82 (S): N 114.100 114.100 116.609 -2.509 RESID 82 (S): HA 4.340 4.340 4.160 0.180 RESID 82 (S): C 174.900 174.900 175.524 -0.624 RESID 82 (S): CA 59.000 59.000 59.724 -0.724 RESID 82 (S): CB 63.300 63.300 62.994 0.306 RESID 83 (E): N 120.600 120.600 123.190 -2.590 RESID 83 (E): HA 4.230 4.230 3.856 0.374 RESID 83 (E): C 176.300 176.300 176.824 -0.524 RESID 83 (E): CA 56.100 56.100 57.970 -1.870 RESID 83 (E): CB 29.400 29.400 28.110 1.290 RESID 84 (N): N 119.100 119.100 119.339 -0.239 RESID 84 (N): HA 4.710 4.710 4.474 0.236 RESID 84 (N): C 174.100 174.100 174.425 -0.325 RESID 84 (N): CA 53.200 53.200 53.623 -0.423 RESID 84 (N): CB 39.000 39.000 38.088 0.912 N HA C CA CB H RESID 12 (G): 0.423 ----- 0.215 -0.043 ----- ----- RESID 13 (D): 0.236 -0.017 -0.065 0.403 -0.669 ----- RESID 14 (G): -0.012 ----- 0.702 0.688 ----- ----- RESID 15 (E): -2.588 0.166 0.070 -0.555 1.100 ----- RESID 16 (G): -2.559 ----- 0.244 0.613 ----- ----- RESID 17 (A): -0.773 -0.152 0.511 1.053 -0.721 ----- RESID 18 (G): 1.806 ----- -0.015 0.830 ----- ----- RESID 19 (V): 0.292 -0.396 0.945 1.452 -0.115 ----- RESID 20 (L): 6.423 -0.583 1.731 0.710 -0.579 ----- RESID 21 (G): 1.016 ----- 0.664 0.518 ----- ----- RESID 22 (L): -0.623 -0.046 1.064 0.463 2.406 ----- RESID 23 (S): -3.897 -0.186 1.122 -0.634 -0.435 ----- RESID 24 (A): -3.608 -0.368 0.137 0.831 0.373 ----- RESID 25 (S): -4.346 0.195 -1.363 -0.994 0.423 ----- RESID 26 (A): 2.971 -0.071 0.896 0.674 -0.236 ----- RESID 27 (E): 2.293 0.186 0.005 -0.921 3.034 ----- RESID 28 (C): -2.011 0.120 -1.000 -0.783 -1.302 ----- RESID 29 (H): 5.302 -0.208 1.216 -0.111 0.249 ----- RESID 30 (L): -0.217 0.132 2.016 0.743 -0.718 ----- RESID 31 (C): 0.958 0.139 -120.980 0.259 3.167 ----- RESID 32 (P): ----- 0.357 -0.377 -1.489 0.821 ----- RESID 33 (V): 8.398 -0.096 0.965 2.344 0.628 ----- RESID 34 (C): -0.404 0.370 1.959 1.447 2.618 ----- RESID 35 (G): 2.680 ----- -0.634 -0.257 ----- ----- RESID 36 (E): -2.246 -0.298 -0.654 1.738 -1.750 ----- RESID 37 (S): -6.569 0.347 -0.540 -1.677 2.158 ----- RESID 38 (F): -3.850 -0.046 ----- 0.489 2.056 ----- RESID 39 (A): ----- 0.299 -0.933 -0.888 0.097 ----- RESID 40 (S): -4.571 -0.100 -2.232 -0.017 2.011 ----- RESID 41 (K): -2.727 -0.543 0.533 -0.291 0.015 ----- RESID 42 (G): -0.867 ----- 1.247 -0.262 ----- ----- RESID 43 (A): 0.411 0.118 0.978 0.488 0.672 ----- RESID 44 (Q): 3.077 -0.835 -0.550 0.740 -0.987 ----- RESID 45 (E): 1.572 -0.222 0.239 0.975 -0.130 ----- RESID 46 (R): 2.165 -0.127 -0.511 0.519 0.526 ----- RESID 47 (H): -1.983 -0.285 -0.660 -0.256 -2.706 ----- RESID 48 (L): 1.472 -0.379 -0.213 1.393 0.930 ----- RESID 49 (R): -3.830 -0.280 0.001 -0.012 -0.040 ----- RESID 50 (L): -0.307 -0.136 0.100 0.330 0.191 ----- RESID 51 (L): 0.837 0.232 0.308 -1.208 -0.817 ----- RESID 52 (H): -0.425 0.621 0.460 -2.045 -1.520 ----- RESID 53 (A): -0.124 -0.362 0.844 0.787 -0.585 ----- RESID 54 (A): -0.735 0.270 -0.693 -1.103 0.547 ----- RESID 55 (Q): 2.754 0.189 -2.496 -0.510 0.718 ----- RESID 56 (V): 0.685 0.290 0.104 -0.127 0.918 ----- RESID 57 (F): 2.180 -0.166 ----- 0.235 -0.237 ----- RESID 58 (P): ----- 0.035 -0.613 -0.123 1.119 ----- RESID 59 (C): -1.994 0.078 -0.055 1.498 2.216 ----- RESID 60 (K): -1.410 0.410 0.224 -2.291 0.906 ----- RESID 61 (Y): 7.322 -0.075 -2.351 0.157 -0.962 ----- RESID 62 (C): 5.592 -0.067 ----- 2.781 -0.490 ----- RESID 63 (P): ----- 0.221 0.872 0.687 2.179 ----- RESID 64 (A): -3.158 -0.234 0.641 2.164 -0.435 ----- RESID 65 (T): -6.147 -0.029 -1.819 -0.431 2.287 ----- RESID 66 (F): -3.294 -0.192 ----- 0.695 0.278 ----- RESID 67 (Y): ----- 0.441 -0.922 -0.091 -0.186 ----- RESID 68 (S): -1.495 -0.387 -2.331 -0.272 -0.272 ----- RESID 69 (S): -2.600 0.149 ----- -0.545 -0.098 ----- RESID 70 (P): ----- -0.013 0.391 0.586 -0.216 ----- RESID 71 (G): -0.883 ----- -0.330 0.137 ----- ----- RESID 72 (L): 2.186 -0.622 -0.777 0.217 -1.456 ----- RESID 73 (T): 3.455 -0.372 -0.196 1.348 0.307 ----- RESID 74 (R): -1.753 -0.081 0.361 0.112 0.540 ----- RESID 75 (H): -0.547 -0.158 -0.830 -0.380 -1.413 ----- RESID 76 (I): 3.641 -0.564 0.327 1.837 0.400 ----- RESID 77 (N): -0.694 -0.308 0.244 0.158 -0.264 ----- RESID 78 (K): -2.981 -0.090 2.139 -0.106 -0.042 ----- RESID 79 (C): -3.347 -0.491 -0.087 1.813 -0.678 ----- RESID 80 (H): -1.203 0.448 ----- -2.138 -3.065 ----- RESID 81 (P): ----- -0.571 0.044 1.368 -0.700 ----- RESID 82 (S): -2.509 0.180 -0.624 -0.724 0.306 ----- RESID 83 (E): -2.590 0.374 -0.524 -1.870 1.290 ----- RESID 84 (N): -0.239 0.236 -0.325 -0.423 0.912 ----- DATA CS_STAT_INFO N RMS: 3.025 ppm Count: 66 Average Difference: 0.242 +/- 3.038 ppm DATA CS_STAT_INFO HA RMS: 0.308 ppm Count: 74 Average Difference: 0.033 +/- 0.308 ppm DATA CS_STAT_INFO C RMS: 14.704 ppm Count: 68 Average Difference: 1.766 +/- 14.706 ppm DATA CS_STAT_INFO CA RMS: 1.054 ppm Count: 74 Average Difference: -0.187 +/- 1.044 ppm DATA CS_STAT_INFO CB RMS: 1.266 ppm Count: 66 Average Difference: -0.212 +/- 1.258 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 11 (M): HA 4.440 4.440 4.718 -0.278 RESID 11 (M): C 176.600 176.600 174.753 1.847 RESID 11 (M): CA 55.600 55.600 55.369 0.231 RESID 11 (M): CB 32.700 32.700 34.389 -1.690 RESID 12 (G): N 110.000 110.000 108.203 1.797 RESID 12 (G): C 173.900 173.900 172.394 1.506 RESID 12 (G): CA 45.300 45.300 45.060 0.240 RESID 13 (D): N 120.500 120.500 120.154 0.346 RESID 13 (D): HA 4.640 4.640 4.804 -0.164 RESID 13 (D): C 176.900 176.900 176.324 0.576 RESID 13 (D): CA 54.500 54.500 53.917 0.583 RESID 13 (D): CB 41.400 41.400 42.683 -1.283 RESID 14 (G): N 109.300 109.300 109.621 -0.321 RESID 14 (G): C 174.500 174.500 174.195 0.305 RESID 14 (G): CA 45.500 45.500 44.833 0.667 RESID 15 (E): N 120.600 120.600 119.930 0.670 RESID 15 (E): HA 4.280 4.280 4.319 -0.039 RESID 15 (E): C 177.200 177.200 176.522 0.678 RESID 15 (E): CA 56.800 56.800 55.858 0.942 RESID 15 (E): CB 30.100 30.100 31.102 -1.002 RESID 16 (G): N 109.900 109.900 108.793 1.107 RESID 16 (G): C 174.100 174.100 173.246 0.854 RESID 16 (G): CA 45.500 45.500 45.093 0.407 RESID 17 (A): N 123.500 123.500 123.453 0.047 RESID 17 (A): HA 4.300 4.300 5.393 -1.093 RESID 17 (A): C 178.300 178.300 177.418 0.882 RESID 17 (A): CA 52.800 52.800 51.768 1.032 RESID 17 (A): CB 19.300 19.300 21.238 -1.938 RESID 18 (G): N 108.000 108.000 110.593 -2.593 RESID 18 (G): C 174.400 174.400 173.739 0.661 RESID 18 (G): CA 45.400 45.400 44.920 0.480 RESID 19 (V): N 119.100 119.100 120.489 -1.389 RESID 19 (V): HA 4.090 4.090 4.971 -0.881 RESID 19 (V): C 176.400 176.400 175.453 0.947 RESID 19 (V): CA 62.500 62.500 61.134 1.366 RESID 19 (V): CB 32.500 32.500 32.712 -0.213 RESID 20 (L): N 125.100 125.100 120.680 4.420 RESID 20 (L): HA 4.330 4.330 5.197 -0.867 RESID 20 (L): C 177.900 177.900 176.404 1.496 RESID 20 (L): CA 55.400 55.400 55.149 0.251 RESID 20 (L): CB 42.200 42.200 44.575 -2.375 RESID 21 (G): N 109.300 109.300 108.422 0.878 RESID 21 (G): C 174.200 174.200 173.241 0.959 RESID 21 (G): CA 45.400 45.400 44.814 0.586 RESID 22 (L): N 121.600 121.600 121.399 0.201 RESID 22 (L): HA 4.370 4.370 4.819 -0.449 RESID 22 (L): C 177.600 177.600 176.265 1.335 RESID 22 (L): CA 55.200 55.200 54.746 0.454 RESID 22 (L): CB 42.500 42.500 43.012 -0.512 RESID 23 (S): N 116.500 116.500 117.668 -1.168 RESID 23 (S): HA 4.440 4.440 4.582 -0.142 RESID 23 (S): C 174.300 174.300 174.532 -0.232 RESID 23 (S): CA 58.300 58.300 57.782 0.518 RESID 23 (S): CB 63.800 63.800 65.665 -1.865 RESID 24 (A): N 126.000 126.000 124.112 1.888 RESID 24 (A): HA 4.350 4.350 4.137 0.213 RESID 24 (A): C 177.700 177.700 177.801 -0.101 RESID 24 (A): CA 52.700 52.700 53.436 -0.736 RESID 24 (A): CB 19.400 19.400 17.811 1.589 RESID 25 (S): N 114.700 114.700 113.466 1.234 RESID 25 (S): HA 4.430 4.430 4.249 0.181 RESID 25 (S): C 174.200 174.200 174.302 -0.102 RESID 25 (S): CA 58.200 58.200 58.896 -0.696 RESID 25 (S): CB 63.900 63.900 63.422 0.478 RESID 26 (A): N 125.900 125.900 121.348 4.552 RESID 26 (A): HA 4.340 4.340 4.047 0.293 RESID 26 (A): C 177.400 177.400 175.974 1.426 RESID 26 (A): CA 52.500 52.500 52.283 0.217 RESID 26 (A): CB 19.400 19.400 19.209 0.191 RESID 27 (E): N 120.100 120.100 121.897 -1.797 RESID 27 (E): HA 4.240 4.240 4.322 -0.082 RESID 27 (E): C 175.400 175.400 175.891 -0.491 RESID 27 (E): CA 56.200 56.200 56.395 -0.195 RESID 27 (E): CB 30.700 30.700 30.215 0.485 RESID 28 (C): N 119.400 119.400 125.620 -6.220 RESID 28 (C): HA 4.590 4.590 4.544 0.046 RESID 28 (C): C 173.000 173.000 173.450 -0.450 RESID 28 (C): CA 57.900 57.900 58.804 -0.904 RESID 28 (C): CB 28.700 28.700 29.750 -1.050 RESID 29 (H): N 124.500 124.500 119.780 4.720 RESID 29 (H): HA 4.640 4.640 4.859 -0.219 RESID 29 (H): C 174.700 174.700 173.286 1.414 RESID 29 (H): CA 55.300 55.300 55.569 -0.269 RESID 29 (H): CB 32.400 32.400 32.291 0.109 RESID 30 (L): N 123.900 123.900 123.933 -0.033 RESID 30 (L): HA 5.070 5.070 5.265 -0.195 RESID 30 (L): C 178.500 178.500 177.246 1.254 RESID 30 (L): CA 53.800 53.800 52.786 1.014 RESID 30 (L): CB 43.700 43.700 44.412 -0.712 RESID 31 (C): N 126.700 126.700 125.900 0.800 RESID 31 (C): HA 4.810 4.810 4.938 -0.128 RESID 31 (C): C 53.800 53.800 175.647 -121.847 RESID 31 (C): CA 57.100 57.100 56.076 1.024 RESID 31 (C): CB 30.300 30.300 26.878 3.422 RESID 32 (P): HA 4.460 4.460 4.275 0.185 RESID 32 (P): C 176.000 176.000 176.108 -0.108 RESID 32 (P): CA 64.000 64.000 65.031 -1.031 RESID 32 (P): CB 32.200 32.200 31.093 1.107 RESID 33 (V): N 122.000 122.000 113.727 8.273 RESID 33 (V): HA 3.810 3.810 4.197 -0.387 RESID 33 (V): C 176.700 176.700 175.707 0.993 RESID 33 (V): CA 64.800 64.800 62.010 2.790 RESID 33 (V): CB 32.700 32.700 32.049 0.651 RESID 34 (C): N 117.100 117.100 116.361 0.739 RESID 34 (C): HA 5.170 5.170 4.838 0.332 RESID 34 (C): C 176.800 176.800 173.923 2.877 RESID 34 (C): CA 58.500 58.500 57.446 1.054 RESID 34 (C): CB 32.700 32.700 30.917 1.783 RESID 35 (G): N 112.500 112.500 108.932 3.568 RESID 35 (G): C 173.200 173.200 174.131 -0.931 RESID 35 (G): CA 46.400 46.400 45.742 0.658 RESID 36 (E): N 122.500 122.500 125.503 -3.003 RESID 36 (E): HA 3.990 3.990 4.336 -0.346 RESID 36 (E): C 173.800 173.800 174.953 -1.153 RESID 36 (E): CA 57.900 57.900 55.385 2.515 RESID 36 (E): CB 30.500 30.500 32.035 -1.534 RESID 37 (S): N 116.300 116.300 117.313 -1.013 RESID 37 (S): HA 4.820 4.820 4.421 0.399 RESID 37 (S): C 173.300 173.300 173.416 -0.116 RESID 37 (S): CA 57.200 57.200 57.993 -0.793 RESID 37 (S): CB 65.300 65.300 63.107 2.193 RESID 38 (F): N 120.000 120.000 124.229 -4.229 RESID 38 (F): HA 4.650 4.650 4.910 -0.260 RESID 38 (F): CA 57.400 57.400 57.091 0.309 RESID 38 (F): CB 44.000 44.000 43.011 0.989 RESID 39 (A): HA 4.590 4.590 4.280 0.309 RESID 39 (A): C 176.700 176.700 176.920 -0.220 RESID 39 (A): CA 52.700 52.700 54.265 -1.565 RESID 39 (A): CB 19.400 19.400 19.213 0.187 RESID 40 (S): N 107.500 107.500 112.101 -4.601 RESID 40 (S): HA 4.560 4.560 4.502 0.058 RESID 40 (S): C 173.400 173.400 175.156 -1.756 RESID 40 (S): CA 56.100 56.100 57.626 -1.526 RESID 40 (S): CB 66.400 66.400 64.518 1.882 RESID 41 (K): N 124.400 124.400 125.314 -0.914 RESID 41 (K): HA 3.440 3.440 3.299 0.141 RESID 41 (K): C 178.600 178.600 178.174 0.426 RESID 41 (K): CA 58.200 58.200 59.204 -1.004 RESID 41 (K): CB 32.100 32.100 32.032 0.068 RESID 42 (G): N 105.900 105.900 107.543 -1.643 RESID 42 (G): C 176.700 176.700 175.496 1.204 RESID 42 (G): CA 46.900 46.900 46.709 0.192 RESID 43 (A): N 123.500 123.500 121.744 1.756 RESID 43 (A): HA 4.050 4.050 4.020 0.030 RESID 43 (A): C 179.700 179.700 178.332 1.368 RESID 43 (A): CA 54.700 54.700 53.755 0.945 RESID 43 (A): CB 18.800 18.800 17.632 1.168 RESID 44 (Q): N 121.800 121.800 118.401 3.399 RESID 44 (Q): HA 2.600 2.600 4.282 -1.682 RESID 44 (Q): C 177.500 177.500 178.167 -0.667 RESID 44 (Q): CA 59.400 59.400 58.162 1.238 RESID 44 (Q): CB 27.600 27.600 29.309 -1.709 RESID 45 (E): N 120.200 120.200 120.072 0.128 RESID 45 (E): HA 3.770 3.770 3.971 -0.201 RESID 45 (E): C 179.000 179.000 178.808 0.192 RESID 45 (E): CA 59.900 59.900 59.222 0.678 RESID 45 (E): CB 29.400 29.400 29.400 -0.000 RESID 46 (R): N 119.900 119.900 118.481 1.419 RESID 46 (R): HA 3.900 3.900 3.933 -0.033 RESID 46 (R): C 177.800 177.800 178.333 -0.533 RESID 46 (R): CA 59.600 59.600 59.173 0.427 RESID 46 (R): CB 30.100 30.100 29.381 0.719 RESID 47 (H): N 118.200 118.200 119.680 -1.480 RESID 47 (H): HA 4.140 4.140 4.386 -0.246 RESID 47 (H): C 176.300 176.300 177.398 -1.098 RESID 47 (H): CA 59.600 59.600 59.754 -0.154 RESID 47 (H): CB 27.900 27.900 30.500 -2.600 RESID 48 (L): N 120.000 120.000 118.464 1.536 RESID 48 (L): HA 3.810 3.810 4.152 -0.342 RESID 48 (L): C 178.500 178.500 178.564 -0.064 RESID 48 (L): CA 59.200 59.200 57.936 1.264 RESID 48 (L): CB 42.700 42.700 42.035 0.665 RESID 49 (R): N 115.400 115.400 117.713 -2.313 RESID 49 (R): HA 3.900 3.900 4.143 -0.243 RESID 49 (R): C 177.600 177.600 177.840 -0.240 RESID 49 (R): CA 58.700 58.700 58.597 0.103 RESID 49 (R): CB 30.500 30.500 30.105 0.395 RESID 50 (L): N 117.200 117.200 118.722 -1.522 RESID 50 (L): HA 4.200 4.200 4.216 -0.016 RESID 50 (L): C 179.000 179.000 178.414 0.586 RESID 50 (L): CA 56.800 56.800 56.704 0.096 RESID 50 (L): CB 42.700 42.700 42.494 0.206 RESID 51 (L): N 117.800 117.800 115.737 2.063 RESID 51 (L): HA 4.270 4.270 4.202 0.068 RESID 51 (L): C 178.100 178.100 178.021 0.079 RESID 51 (L): CA 55.000 55.000 55.675 -0.675 RESID 51 (L): CB 41.200 41.200 42.481 -1.281 RESID 52 (H): N 115.300 115.300 116.519 -1.219 RESID 52 (H): HA 5.360 5.360 4.765 0.595 RESID 52 (H): C 175.000 175.000 174.643 0.357 RESID 52 (H): CA 52.800 52.800 54.501 -1.701 RESID 52 (H): CB 28.900 28.900 30.334 -1.434 RESID 53 (A): N 122.100 122.100 121.431 0.669 RESID 53 (A): HA 4.070 4.070 4.488 -0.418 RESID 53 (A): C 178.300 178.300 177.262 1.038 RESID 53 (A): CA 54.600 54.600 52.690 1.910 RESID 53 (A): CB 18.600 18.600 19.044 -0.444 RESID 54 (A): N 118.200 118.200 118.813 -0.613 RESID 54 (A): HA 4.290 4.290 4.010 0.280 RESID 54 (A): C 177.700 177.700 178.759 -1.059 RESID 54 (A): CA 52.800 52.800 53.882 -1.082 RESID 54 (A): CB 19.000 19.000 18.649 0.350 RESID 55 (Q): N 118.200 118.200 114.961 3.239 RESID 55 (Q): HA 4.380 4.380 4.078 0.302 RESID 55 (Q): C 173.700 173.700 176.068 -2.368 RESID 55 (Q): CA 55.500 55.500 55.830 -0.330 RESID 55 (Q): CB 30.300 30.300 30.079 0.221 RESID 56 (V): N 115.300 115.300 114.540 0.760 RESID 56 (V): HA 4.410 4.410 4.231 0.179 RESID 56 (V): C 174.500 174.500 174.405 0.095 RESID 56 (V): CA 60.900 60.900 60.919 -0.019 RESID 56 (V): CB 33.900 33.900 33.082 0.818 RESID 57 (F): N 122.700 122.700 119.684 3.016 RESID 57 (F): HA 4.830 4.830 4.994 -0.164 RESID 57 (F): CA 55.200 55.200 54.962 0.238 RESID 57 (F): CB 40.000 40.000 40.549 -0.549 RESID 58 (P): HA 4.720 4.720 4.858 -0.138 RESID 58 (P): C 175.700 175.700 176.685 -0.985 RESID 58 (P): CA 62.100 62.100 62.370 -0.270 RESID 58 (P): CB 32.300 32.300 31.201 1.099 RESID 59 (C): N 125.200 125.200 126.306 -1.106 RESID 59 (C): HA 4.420 4.420 4.473 -0.053 RESID 59 (C): C 176.300 176.300 176.390 -0.090 RESID 59 (C): CA 60.800 60.800 60.204 0.596 RESID 59 (C): CB 29.500 29.500 28.499 1.001 RESID 60 (K): N 126.400 126.400 129.541 -3.141 RESID 60 (K): HA 4.160 4.160 4.086 0.074 RESID 60 (K): C 176.800 176.800 176.256 0.544 RESID 60 (K): CA 57.100 57.100 58.553 -1.453 RESID 60 (K): CB 32.400 32.400 31.836 0.564 RESID 61 (Y): N 121.900 121.900 115.998 5.902 RESID 61 (Y): HA 4.510 4.510 4.578 -0.068 RESID 61 (Y): C 174.300 174.300 176.027 -1.727 RESID 61 (Y): CA 57.700 57.700 58.225 -0.525 RESID 61 (Y): CB 38.000 38.000 39.642 -1.642 RESID 62 (C): N 122.800 122.800 118.053 4.747 RESID 62 (C): HA 5.070 5.070 4.992 0.078 RESID 62 (C): CA 58.200 58.200 55.183 3.017 RESID 62 (C): CB 29.600 29.600 29.511 0.089 RESID 63 (P): HA 4.570 4.570 4.329 0.241 RESID 63 (P): C 176.500 176.500 175.792 0.708 RESID 63 (P): CA 64.100 64.100 63.839 0.261 RESID 63 (P): CB 31.900 31.900 30.349 1.550 RESID 64 (A): N 125.400 125.400 127.849 -2.449 RESID 64 (A): HA 4.030 4.030 4.508 -0.478 RESID 64 (A): C 176.100 176.100 175.523 0.577 RESID 64 (A): CA 53.900 53.900 51.942 1.958 RESID 64 (A): CB 20.200 20.200 21.198 -0.998 RESID 65 (T): N 113.200 113.200 115.284 -2.084 RESID 65 (T): HA 4.440 4.440 4.580 -0.140 RESID 65 (T): C 171.400 171.400 173.267 -1.867 RESID 65 (T): CA 61.400 61.400 60.728 0.672 RESID 65 (T): CB 71.600 71.600 69.141 2.459 RESID 66 (F): N 120.900 120.900 125.583 -4.683 RESID 66 (F): HA 4.420 4.420 4.831 -0.411 RESID 66 (F): CA 57.200 57.200 56.920 0.280 RESID 66 (F): CB 42.700 42.700 41.397 1.303 RESID 67 (Y): HA 5.280 5.280 4.671 0.609 RESID 67 (Y): C 174.800 174.800 174.804 -0.004 RESID 67 (Y): CA 57.800 57.800 59.754 -1.954 RESID 67 (Y): CB 38.500 38.500 39.120 -0.620 RESID 68 (S): N 112.800 112.800 113.352 -0.552 RESID 68 (S): HA 4.440 4.440 4.748 -0.308 RESID 68 (S): C 172.200 172.200 174.703 -2.503 RESID 68 (S): CA 57.000 57.000 57.212 -0.212 RESID 68 (S): CB 66.400 66.400 66.409 -0.009 RESID 69 (S): N 117.800 117.800 120.437 -2.637 RESID 69 (S): HA 3.630 3.630 3.841 -0.211 RESID 69 (S): CA 61.900 61.900 61.620 0.280 RESID 69 (S): CB 60.900 60.900 60.734 0.166 RESID 70 (P): HA 4.260 4.260 4.171 0.089 RESID 70 (P): C 179.000 179.000 178.929 0.071 RESID 70 (P): CA 65.700 65.700 65.630 0.070 RESID 70 (P): CB 31.000 31.000 31.178 -0.178 RESID 71 (G): N 105.000 105.000 105.392 -0.392 RESID 71 (G): C 175.700 175.700 175.759 -0.059 RESID 71 (G): CA 46.700 46.700 46.180 0.520 RESID 72 (L): N 123.600 123.600 122.513 1.087 RESID 72 (L): HA 3.490 3.490 3.751 -0.261 RESID 72 (L): C 177.900 177.900 178.781 -0.881 RESID 72 (L): CA 57.800 57.800 57.452 0.348 RESID 72 (L): CB 40.300 40.300 41.733 -1.433 RESID 73 (T): N 117.100 117.100 114.031 3.069 RESID 73 (T): HA 3.710 3.710 3.952 -0.242 RESID 73 (T): C 176.100 176.100 176.933 -0.833 RESID 73 (T): CA 67.300 67.300 66.416 0.884 RESID 73 (T): CB 68.700 68.700 68.311 0.389 RESID 74 (R): N 120.200 120.200 121.818 -1.618 RESID 74 (R): HA 3.980 3.980 3.959 0.021 RESID 74 (R): C 178.500 178.500 178.527 -0.027 RESID 74 (R): CA 59.600 59.600 59.412 0.188 RESID 74 (R): CB 30.100 30.100 29.915 0.185 RESID 75 (H): N 118.700 118.700 119.465 -0.765 RESID 75 (H): HA 4.270 4.270 4.344 -0.074 RESID 75 (H): C 176.900 176.900 177.477 -0.577 RESID 75 (H): CA 59.600 59.600 60.041 -0.441 RESID 75 (H): CB 28.900 28.900 30.383 -1.483 RESID 76 (I): N 121.600 121.600 116.938 4.662 RESID 76 (I): HA 3.420 3.420 3.990 -0.570 RESID 76 (I): C 177.800 177.800 178.134 -0.334 RESID 76 (I): CA 66.300 66.300 64.668 1.631 RESID 76 (I): CB 38.000 38.000 37.662 0.338 RESID 77 (N): N 115.900 115.900 117.845 -1.945 RESID 77 (N): HA 4.270 4.270 4.542 -0.272 RESID 77 (N): C 176.400 176.400 176.870 -0.470 RESID 77 (N): CA 55.800 55.800 55.977 -0.177 RESID 77 (N): CB 38.400 38.400 38.763 -0.363 RESID 78 (K): N 116.200 116.200 120.024 -3.824 RESID 78 (K): HA 4.170 4.170 4.248 -0.078 RESID 78 (K): C 178.400 178.400 176.843 1.557 RESID 78 (K): CA 58.100 58.100 58.282 -0.182 RESID 78 (K): CB 34.000 34.000 33.077 0.923 RESID 79 (C): N 113.900 113.900 118.760 -4.860 RESID 79 (C): HA 4.090 4.090 4.347 -0.257 RESID 79 (C): C 174.200 174.200 174.409 -0.209 RESID 79 (C): CA 60.700 60.700 58.689 2.011 RESID 79 (C): CB 28.000 28.000 27.670 0.330 RESID 80 (H): N 117.000 117.000 117.347 -0.347 RESID 80 (H): HA 5.280 5.280 4.772 0.508 RESID 80 (H): CA 51.700 51.700 54.433 -2.733 RESID 80 (H): CB 28.700 28.700 31.383 -2.683 RESID 81 (P): HA 4.320 4.320 4.839 -0.519 RESID 81 (P): C 178.100 178.100 176.577 1.523 RESID 81 (P): CA 64.700 64.700 63.678 1.022 RESID 81 (P): CB 31.500 31.500 32.008 -0.508 RESID 82 (S): N 114.100 114.100 114.149 -0.049 RESID 82 (S): HA 4.340 4.340 4.392 -0.052 RESID 82 (S): C 174.900 174.900 173.801 1.099 RESID 82 (S): CA 59.000 59.000 58.474 0.527 RESID 82 (S): CB 63.300 63.300 63.938 -0.638 RESID 83 (E): N 120.600 120.600 119.294 1.306 RESID 83 (E): HA 4.230 4.230 3.978 0.252 RESID 83 (E): C 176.300 176.300 175.269 1.031 RESID 83 (E): CA 56.100 56.100 56.998 -0.898 RESID 83 (E): CB 29.400 29.400 26.780 2.620 RESID 84 (N): N 119.100 119.100 116.836 2.264 RESID 84 (N): HA 4.710 4.710 4.684 0.026 RESID 84 (N): C 174.100 174.100 175.494 -1.394 RESID 84 (N): CA 53.200 53.200 52.709 0.491 RESID 84 (N): CB 39.000 39.000 39.048 -0.048 N HA C CA CB H RESID 12 (G): 1.797 ----- 1.506 0.240 ----- ----- RESID 13 (D): 0.346 -0.164 0.576 0.583 -1.283 ----- RESID 14 (G): -0.321 ----- 0.305 0.667 ----- ----- RESID 15 (E): 0.670 -0.039 0.678 0.942 -1.002 ----- RESID 16 (G): 1.107 ----- 0.854 0.407 ----- ----- RESID 17 (A): 0.047 -1.093 0.882 1.032 -1.938 ----- RESID 18 (G): -2.593 ----- 0.661 0.480 ----- ----- RESID 19 (V): -1.389 -0.881 0.947 1.366 -0.213 ----- RESID 20 (L): 4.420 -0.867 1.496 0.251 -2.375 ----- RESID 21 (G): 0.878 ----- 0.959 0.586 ----- ----- RESID 22 (L): 0.201 -0.449 1.335 0.454 -0.512 ----- RESID 23 (S): -1.168 -0.142 -0.232 0.518 -1.865 ----- RESID 24 (A): 1.888 0.213 -0.101 -0.736 1.589 ----- RESID 25 (S): 1.234 0.181 -0.102 -0.696 0.478 ----- RESID 26 (A): 4.552 0.293 1.426 0.217 0.191 ----- RESID 27 (E): -1.797 -0.082 -0.491 -0.195 0.485 ----- RESID 28 (C): -6.220 0.046 -0.450 -0.904 -1.050 ----- RESID 29 (H): 4.720 -0.219 1.414 -0.269 0.109 ----- RESID 30 (L): -0.033 -0.195 1.254 1.014 -0.712 ----- RESID 31 (C): 0.800 -0.128 -121.847 1.024 3.422 ----- RESID 32 (P): ----- 0.185 -0.108 -1.031 1.107 ----- RESID 33 (V): 8.273 -0.387 0.993 2.790 0.651 ----- RESID 34 (C): 0.739 0.332 2.877 1.054 1.783 ----- RESID 35 (G): 3.568 ----- -0.931 0.658 ----- ----- RESID 36 (E): -3.003 -0.346 -1.153 2.515 -1.534 ----- RESID 37 (S): -1.013 0.399 -0.116 -0.793 2.193 ----- RESID 38 (F): -4.229 -0.260 ----- 0.309 0.989 ----- RESID 39 (A): ----- 0.309 -0.220 -1.565 0.187 ----- RESID 40 (S): -4.601 0.058 -1.756 -1.526 1.882 ----- RESID 41 (K): -0.914 0.141 0.426 -1.004 0.068 ----- RESID 42 (G): -1.643 ----- 1.204 0.192 ----- ----- RESID 43 (A): 1.756 0.030 1.368 0.945 1.168 ----- RESID 44 (Q): 3.399 -1.682 -0.667 1.238 -1.709 ----- RESID 45 (E): 0.128 -0.201 0.192 0.678 -0.000 ----- RESID 46 (R): 1.419 -0.033 -0.533 0.427 0.719 ----- RESID 47 (H): -1.480 -0.246 -1.098 -0.154 -2.600 ----- RESID 48 (L): 1.536 -0.342 -0.064 1.264 0.665 ----- RESID 49 (R): -2.313 -0.243 -0.240 0.103 0.395 ----- RESID 50 (L): -1.522 -0.016 0.586 0.096 0.206 ----- RESID 51 (L): 2.063 0.068 0.079 -0.675 -1.281 ----- RESID 52 (H): -1.219 0.595 0.357 -1.701 -1.434 ----- RESID 53 (A): 0.669 -0.418 1.038 1.910 -0.444 ----- RESID 54 (A): -0.613 0.280 -1.059 -1.082 0.350 ----- RESID 55 (Q): 3.239 0.302 -2.368 -0.330 0.221 ----- RESID 56 (V): 0.760 0.179 0.095 -0.019 0.818 ----- RESID 57 (F): 3.016 -0.164 ----- 0.238 -0.549 ----- RESID 58 (P): ----- -0.138 -0.985 -0.270 1.099 ----- RESID 59 (C): -1.106 -0.053 -0.090 0.596 1.001 ----- RESID 60 (K): -3.141 0.074 0.544 -1.453 0.564 ----- RESID 61 (Y): 5.902 -0.068 -1.727 -0.525 -1.642 ----- RESID 62 (C): 4.747 0.078 ----- 3.017 0.089 ----- RESID 63 (P): ----- 0.241 0.708 0.261 1.550 ----- RESID 64 (A): -2.449 -0.478 0.577 1.958 -0.998 ----- RESID 65 (T): -2.084 -0.140 -1.867 0.672 2.459 ----- RESID 66 (F): -4.683 -0.411 ----- 0.280 1.303 ----- RESID 67 (Y): ----- 0.609 -0.004 -1.954 -0.620 ----- RESID 68 (S): -0.552 -0.308 -2.503 -0.212 -0.009 ----- RESID 69 (S): -2.637 -0.211 ----- 0.280 0.166 ----- RESID 70 (P): ----- 0.089 0.071 0.070 -0.178 ----- RESID 71 (G): -0.392 ----- -0.059 0.520 ----- ----- RESID 72 (L): 1.087 -0.261 -0.881 0.348 -1.433 ----- RESID 73 (T): 3.069 -0.242 -0.833 0.884 0.389 ----- RESID 74 (R): -1.618 0.021 -0.027 0.188 0.185 ----- RESID 75 (H): -0.765 -0.074 -0.577 -0.441 -1.483 ----- RESID 76 (I): 4.662 -0.570 -0.334 1.631 0.338 ----- RESID 77 (N): -1.945 -0.272 -0.470 -0.177 -0.363 ----- RESID 78 (K): -3.824 -0.078 1.557 -0.182 0.923 ----- RESID 79 (C): -4.860 -0.257 -0.209 2.011 0.330 ----- RESID 80 (H): -0.347 0.508 ----- -2.733 -2.683 ----- RESID 81 (P): ----- -0.519 1.523 1.022 -0.508 ----- RESID 82 (S): -0.049 -0.052 1.099 0.527 -0.638 ----- RESID 83 (E): 1.306 0.252 1.031 -0.898 2.620 ----- RESID 84 (N): 2.264 0.026 -1.394 0.491 -0.048 ----- DATA CS_STAT_INFO N RMS: 2.776 ppm Count: 66 Average Difference: -0.148 +/- 2.794 ppm DATA CS_STAT_INFO HA RMS: 0.383 ppm Count: 74 Average Difference: 0.107 +/- 0.370 ppm DATA CS_STAT_INFO C RMS: 14.813 ppm Count: 68 Average Difference: 1.662 +/- 14.829 ppm DATA CS_STAT_INFO CA RMS: 1.070 ppm Count: 74 Average Difference: -0.239 +/- 1.050 ppm DATA CS_STAT_INFO CB RMS: 1.267 ppm Count: 66 Average Difference: 0.002 +/- 1.277 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 11 (M): HA 4.440 4.440 4.290 0.150 RESID 11 (M): C 176.600 176.600 176.113 0.487 RESID 11 (M): CA 55.600 55.600 55.035 0.565 RESID 11 (M): CB 32.700 32.700 34.420 -1.720 RESID 12 (G): N 110.000 110.000 109.629 0.371 RESID 12 (G): C 173.900 173.900 173.660 0.240 RESID 12 (G): CA 45.300 45.300 44.916 0.383 RESID 13 (D): N 120.500 120.500 120.546 -0.046 RESID 13 (D): HA 4.640 4.640 4.303 0.337 RESID 13 (D): C 176.900 176.900 176.870 0.030 RESID 13 (D): CA 54.500 54.500 55.022 -0.522 RESID 13 (D): CB 41.400 41.400 39.983 1.417 RESID 14 (G): N 109.300 109.300 115.784 -6.484 RESID 14 (G): C 174.500 174.500 174.137 0.363 RESID 14 (G): CA 45.500 45.500 44.989 0.511 RESID 15 (E): N 120.600 120.600 121.737 -1.137 RESID 15 (E): HA 4.280 4.280 4.563 -0.283 RESID 15 (E): C 177.200 177.200 176.526 0.674 RESID 15 (E): CA 56.800 56.800 55.891 0.909 RESID 15 (E): CB 30.100 30.100 30.229 -0.129 RESID 16 (G): N 109.900 109.900 106.342 3.558 RESID 16 (G): C 174.100 174.100 173.618 0.482 RESID 16 (G): CA 45.500 45.500 45.320 0.180 RESID 17 (A): N 123.500 123.500 124.609 -1.109 RESID 17 (A): HA 4.300 4.300 4.290 0.010 RESID 17 (A): C 178.300 178.300 177.076 1.224 RESID 17 (A): CA 52.800 52.800 52.525 0.275 RESID 17 (A): CB 19.300 19.300 16.924 2.377 RESID 18 (G): N 108.000 108.000 111.723 -3.723 RESID 18 (G): C 174.400 174.400 173.857 0.543 RESID 18 (G): CA 45.400 45.400 45.503 -0.103 RESID 19 (V): N 119.100 119.100 120.567 -1.467 RESID 19 (V): HA 4.090 4.090 4.488 -0.398 RESID 19 (V): C 176.400 176.400 176.036 0.364 RESID 19 (V): CA 62.500 62.500 61.314 1.186 RESID 19 (V): CB 32.500 32.500 32.798 -0.298 RESID 20 (L): N 125.100 125.100 121.113 3.987 RESID 20 (L): HA 4.330 4.330 4.464 -0.134 RESID 20 (L): C 177.900 177.900 177.020 0.880 RESID 20 (L): CA 55.400 55.400 55.335 0.065 RESID 20 (L): CB 42.200 42.200 42.028 0.172 RESID 21 (G): N 109.300 109.300 110.299 -0.999 RESID 21 (G): C 174.200 174.200 174.294 -0.094 RESID 21 (G): CA 45.400 45.400 44.624 0.776 RESID 22 (L): N 121.600 121.600 120.600 1.000 RESID 22 (L): HA 4.370 4.370 4.273 0.097 RESID 22 (L): C 177.600 177.600 177.443 0.157 RESID 22 (L): CA 55.200 55.200 56.176 -0.976 RESID 22 (L): CB 42.500 42.500 42.414 0.086 RESID 23 (S): N 116.500 116.500 110.660 5.840 RESID 23 (S): HA 4.440 4.440 4.542 -0.102 RESID 23 (S): C 174.300 174.300 173.488 0.812 RESID 23 (S): CA 58.300 58.300 57.940 0.360 RESID 23 (S): CB 63.800 63.800 63.870 -0.070 RESID 24 (A): N 126.000 126.000 124.858 1.142 RESID 24 (A): HA 4.350 4.350 4.538 -0.188 RESID 24 (A): C 177.700 177.700 178.049 -0.349 RESID 24 (A): CA 52.700 52.700 52.792 -0.092 RESID 24 (A): CB 19.400 19.400 19.197 0.203 RESID 25 (S): N 114.700 114.700 114.582 0.118 RESID 25 (S): HA 4.430 4.430 4.637 -0.207 RESID 25 (S): C 174.200 174.200 174.225 -0.025 RESID 25 (S): CA 58.200 58.200 57.422 0.777 RESID 25 (S): CB 63.900 63.900 64.198 -0.298 RESID 26 (A): N 125.900 125.900 124.131 1.769 RESID 26 (A): HA 4.340 4.340 3.952 0.388 RESID 26 (A): C 177.400 177.400 176.543 0.857 RESID 26 (A): CA 52.500 52.500 53.172 -0.672 RESID 26 (A): CB 19.400 19.400 17.626 1.774 RESID 27 (E): N 120.100 120.100 119.383 0.717 RESID 27 (E): HA 4.240 4.240 4.233 0.007 RESID 27 (E): C 175.400 175.400 177.577 -2.177 RESID 27 (E): CA 56.200 56.200 57.518 -1.318 RESID 27 (E): CB 30.700 30.700 29.911 0.789 RESID 28 (C): N 119.400 119.400 115.879 3.521 RESID 28 (C): HA 4.590 4.590 4.035 0.555 RESID 28 (C): C 173.000 173.000 174.699 -1.699 RESID 28 (C): CA 57.900 57.900 61.491 -3.591 RESID 28 (C): CB 28.700 28.700 27.407 1.293 RESID 29 (H): N 124.500 124.500 118.787 5.713 RESID 29 (H): HA 4.640 4.640 4.795 -0.155 RESID 29 (H): C 174.700 174.700 173.438 1.262 RESID 29 (H): CA 55.300 55.300 55.191 0.110 RESID 29 (H): CB 32.400 32.400 31.529 0.871 RESID 30 (L): N 123.900 123.900 125.749 -1.849 RESID 30 (L): HA 5.070 5.070 4.773 0.297 RESID 30 (L): C 178.500 178.500 176.971 1.529 RESID 30 (L): CA 53.800 53.800 53.668 0.132 RESID 30 (L): CB 43.700 43.700 43.749 -0.049 RESID 31 (C): N 126.700 126.700 124.722 1.978 RESID 31 (C): HA 4.810 4.810 4.775 0.035 RESID 31 (C): C 53.800 53.800 174.855 -121.055 RESID 31 (C): CA 57.100 57.100 57.107 -0.007 RESID 31 (C): CB 30.300 30.300 26.498 3.802 RESID 32 (P): HA 4.460 4.460 4.072 0.388 RESID 32 (P): C 176.000 176.000 176.772 -0.772 RESID 32 (P): CA 64.000 64.000 65.654 -1.654 RESID 32 (P): CB 32.200 32.200 31.402 0.798 RESID 33 (V): N 122.000 122.000 112.884 9.116 RESID 33 (V): HA 3.810 3.810 3.820 -0.010 RESID 33 (V): C 176.700 176.700 176.219 0.481 RESID 33 (V): CA 64.800 64.800 62.943 1.857 RESID 33 (V): CB 32.700 32.700 31.679 1.021 RESID 34 (C): N 117.100 117.100 118.165 -1.065 RESID 34 (C): HA 5.170 5.170 4.842 0.328 RESID 34 (C): C 176.800 176.800 175.175 1.625 RESID 34 (C): CA 58.500 58.500 56.358 2.142 RESID 34 (C): CB 32.700 32.700 28.705 3.995 RESID 35 (G): N 112.500 112.500 110.304 2.196 RESID 35 (G): C 173.200 173.200 173.559 -0.359 RESID 35 (G): CA 46.400 46.400 46.378 0.022 RESID 36 (E): N 122.500 122.500 124.506 -2.006 RESID 36 (E): HA 3.990 3.990 4.086 -0.096 RESID 36 (E): C 173.800 173.800 174.833 -1.033 RESID 36 (E): CA 57.900 57.900 55.041 2.859 RESID 36 (E): CB 30.500 30.500 31.149 -0.649 RESID 37 (S): N 116.300 116.300 122.239 -5.939 RESID 37 (S): HA 4.820 4.820 4.470 0.350 RESID 37 (S): C 173.300 173.300 173.425 -0.125 RESID 37 (S): CA 57.200 57.200 59.321 -2.121 RESID 37 (S): CB 65.300 65.300 63.314 1.986 RESID 38 (F): N 120.000 120.000 124.543 -4.543 RESID 38 (F): HA 4.650 4.650 4.828 -0.178 RESID 38 (F): CA 57.400 57.400 57.002 0.398 RESID 38 (F): CB 44.000 44.000 41.808 2.192 RESID 39 (A): HA 4.590 4.590 4.225 0.365 RESID 39 (A): C 176.700 176.700 177.163 -0.463 RESID 39 (A): CA 52.700 52.700 53.889 -1.189 RESID 39 (A): CB 19.400 19.400 19.184 0.216 RESID 40 (S): N 107.500 107.500 110.253 -2.753 RESID 40 (S): HA 4.560 4.560 4.626 -0.066 RESID 40 (S): C 173.400 173.400 174.503 -1.103 RESID 40 (S): CA 56.100 56.100 56.614 -0.514 RESID 40 (S): CB 66.400 66.400 64.611 1.789 RESID 41 (K): N 124.400 124.400 125.724 -1.324 RESID 41 (K): HA 3.440 3.440 4.081 -0.641 RESID 41 (K): C 178.600 178.600 178.078 0.522 RESID 41 (K): CA 58.200 58.200 58.166 0.034 RESID 41 (K): CB 32.100 32.100 32.430 -0.330 RESID 42 (G): N 105.900 105.900 106.790 -0.890 RESID 42 (G): C 176.700 176.700 175.405 1.295 RESID 42 (G): CA 46.900 46.900 47.055 -0.155 RESID 43 (A): N 123.500 123.500 123.324 0.176 RESID 43 (A): HA 4.050 4.050 3.896 0.154 RESID 43 (A): C 179.700 179.700 178.742 0.958 RESID 43 (A): CA 54.700 54.700 53.803 0.897 RESID 43 (A): CB 18.800 18.800 17.818 0.982 RESID 44 (Q): N 121.800 121.800 119.352 2.448 RESID 44 (Q): HA 2.600 2.600 3.961 -1.361 RESID 44 (Q): C 177.500 177.500 178.081 -0.581 RESID 44 (Q): CA 59.400 59.400 58.981 0.419 RESID 44 (Q): CB 27.600 27.600 28.699 -1.099 RESID 45 (E): N 120.200 120.200 117.790 2.410 RESID 45 (E): HA 3.770 3.770 4.055 -0.285 RESID 45 (E): C 179.000 179.000 179.020 -0.020 RESID 45 (E): CA 59.900 59.900 58.543 1.357 RESID 45 (E): CB 29.400 29.400 28.810 0.590 RESID 46 (R): N 119.900 119.900 119.783 0.117 RESID 46 (R): HA 3.900 3.900 4.035 -0.135 RESID 46 (R): C 177.800 177.800 178.568 -0.768 RESID 46 (R): CA 59.600 59.600 58.516 1.084 RESID 46 (R): CB 30.100 30.100 29.677 0.423 RESID 47 (H): N 118.200 118.200 118.935 -0.735 RESID 47 (H): HA 4.140 4.140 4.460 -0.320 RESID 47 (H): C 176.300 176.300 177.875 -1.575 RESID 47 (H): CA 59.600 59.600 59.540 0.060 RESID 47 (H): CB 27.900 27.900 30.493 -2.593 RESID 48 (L): N 120.000 120.000 118.277 1.723 RESID 48 (L): HA 3.810 3.810 4.162 -0.352 RESID 48 (L): C 178.500 178.500 178.464 0.036 RESID 48 (L): CA 59.200 59.200 57.943 1.258 RESID 48 (L): CB 42.700 42.700 41.843 0.857 RESID 49 (R): N 115.400 115.400 117.768 -2.368 RESID 49 (R): HA 3.900 3.900 4.173 -0.273 RESID 49 (R): C 177.600 177.600 177.622 -0.022 RESID 49 (R): CA 58.700 58.700 58.269 0.431 RESID 49 (R): CB 30.500 30.500 30.128 0.371 RESID 50 (L): N 117.200 117.200 119.226 -2.026 RESID 50 (L): HA 4.200 4.200 4.253 -0.053 RESID 50 (L): C 179.000 179.000 178.352 0.648 RESID 50 (L): CA 56.800 56.800 56.616 0.184 RESID 50 (L): CB 42.700 42.700 42.696 0.004 RESID 51 (L): N 117.800 117.800 115.944 1.856 RESID 51 (L): HA 4.270 4.270 4.177 0.093 RESID 51 (L): C 178.100 178.100 177.160 0.940 RESID 51 (L): CA 55.000 55.000 55.039 -0.039 RESID 51 (L): CB 41.200 41.200 41.775 -0.575 RESID 52 (H): N 115.300 115.300 116.473 -1.173 RESID 52 (H): HA 5.360 5.360 4.678 0.682 RESID 52 (H): C 175.000 175.000 174.974 0.026 RESID 52 (H): CA 52.800 52.800 55.220 -2.420 RESID 52 (H): CB 28.900 28.900 30.978 -2.078 RESID 53 (A): N 122.100 122.100 123.043 -0.943 RESID 53 (A): HA 4.070 4.070 4.372 -0.302 RESID 53 (A): C 178.300 178.300 178.352 -0.052 RESID 53 (A): CA 54.600 54.600 54.219 0.381 RESID 53 (A): CB 18.600 18.600 18.936 -0.336 RESID 54 (A): N 118.200 118.200 118.346 -0.146 RESID 54 (A): HA 4.290 4.290 4.044 0.246 RESID 54 (A): C 177.700 177.700 178.115 -0.415 RESID 54 (A): CA 52.800 52.800 53.395 -0.595 RESID 54 (A): CB 19.000 19.000 18.196 0.804 RESID 55 (Q): N 118.200 118.200 114.547 3.653 RESID 55 (Q): HA 4.380 4.380 4.577 -0.197 RESID 55 (Q): C 173.700 173.700 175.092 -1.392 RESID 55 (Q): CA 55.500 55.500 55.513 -0.013 RESID 55 (Q): CB 30.300 30.300 30.529 -0.229 RESID 56 (V): N 115.300 115.300 114.742 0.558 RESID 56 (V): HA 4.410 4.410 4.788 -0.378 RESID 56 (V): C 174.500 174.500 174.331 0.169 RESID 56 (V): CA 60.900 60.900 59.824 1.076 RESID 56 (V): CB 33.900 33.900 33.218 0.682 RESID 57 (F): N 122.700 122.700 121.509 1.191 RESID 57 (F): HA 4.830 4.830 5.010 -0.180 RESID 57 (F): CA 55.200 55.200 55.269 -0.069 RESID 57 (F): CB 40.000 40.000 40.736 -0.736 RESID 58 (P): HA 4.720 4.720 4.651 0.069 RESID 58 (P): C 175.700 175.700 176.126 -0.426 RESID 58 (P): CA 62.100 62.100 62.398 -0.298 RESID 58 (P): CB 32.300 32.300 31.158 1.142 RESID 59 (C): N 125.200 125.200 127.029 -1.829 RESID 59 (C): HA 4.420 4.420 4.439 -0.019 RESID 59 (C): C 176.300 176.300 176.353 -0.053 RESID 59 (C): CA 60.800 60.800 58.973 1.827 RESID 59 (C): CB 29.500 29.500 27.763 1.737 RESID 60 (K): N 126.400 126.400 129.139 -2.739 RESID 60 (K): HA 4.160 4.160 3.941 0.219 RESID 60 (K): C 176.800 176.800 177.134 -0.334 RESID 60 (K): CA 57.100 57.100 58.747 -1.647 RESID 60 (K): CB 32.400 32.400 31.870 0.530 RESID 61 (Y): N 121.900 121.900 115.044 6.856 RESID 61 (Y): HA 4.510 4.510 4.548 -0.038 RESID 61 (Y): C 174.300 174.300 176.559 -2.259 RESID 61 (Y): CA 57.700 57.700 57.703 -0.003 RESID 61 (Y): CB 38.000 38.000 38.599 -0.599 RESID 62 (C): N 122.800 122.800 117.241 5.559 RESID 62 (C): HA 5.070 5.070 4.949 0.121 RESID 62 (C): CA 58.200 58.200 55.725 2.475 RESID 62 (C): CB 29.600 29.600 29.083 0.517 RESID 63 (P): HA 4.570 4.570 4.324 0.246 RESID 63 (P): C 176.500 176.500 175.409 1.091 RESID 63 (P): CA 64.100 64.100 62.944 1.156 RESID 63 (P): CB 31.900 31.900 29.466 2.433 RESID 64 (A): N 125.400 125.400 124.369 1.031 RESID 64 (A): HA 4.030 4.030 4.342 -0.312 RESID 64 (A): C 176.100 176.100 175.136 0.964 RESID 64 (A): CA 53.900 53.900 50.526 3.374 RESID 64 (A): CB 20.200 20.200 19.249 0.951 RESID 65 (T): N 113.200 113.200 120.190 -6.990 RESID 65 (T): HA 4.440 4.440 4.251 0.189 RESID 65 (T): C 171.400 171.400 173.478 -2.078 RESID 65 (T): CA 61.400 61.400 62.213 -0.813 RESID 65 (T): CB 71.600 71.600 68.757 2.843 RESID 66 (F): N 120.900 120.900 125.961 -5.061 RESID 66 (F): HA 4.420 4.420 4.436 -0.016 RESID 66 (F): CA 57.200 57.200 56.758 0.442 RESID 66 (F): CB 42.700 42.700 40.525 2.175 RESID 67 (Y): HA 5.280 5.280 5.139 0.141 RESID 67 (Y): C 174.800 174.800 175.808 -1.008 RESID 67 (Y): CA 57.800 57.800 57.796 0.004 RESID 67 (Y): CB 38.500 38.500 39.771 -1.271 RESID 68 (S): N 112.800 112.800 114.162 -1.362 RESID 68 (S): HA 4.440 4.440 4.831 -0.391 RESID 68 (S): C 172.200 172.200 174.913 -2.713 RESID 68 (S): CA 57.000 57.000 56.962 0.038 RESID 68 (S): CB 66.400 66.400 66.556 -0.156 RESID 69 (S): N 117.800 117.800 121.260 -3.460 RESID 69 (S): HA 3.630 3.630 3.790 -0.160 RESID 69 (S): CA 61.900 61.900 61.516 0.384 RESID 69 (S): CB 60.900 60.900 60.944 -0.044 RESID 70 (P): HA 4.260 4.260 4.116 0.144 RESID 70 (P): C 179.000 179.000 178.919 0.081 RESID 70 (P): CA 65.700 65.700 66.108 -0.408 RESID 70 (P): CB 31.000 31.000 31.004 -0.004 RESID 71 (G): N 105.000 105.000 104.796 0.204 RESID 71 (G): C 175.700 175.700 175.578 0.122 RESID 71 (G): CA 46.700 46.700 46.117 0.583 RESID 72 (L): N 123.600 123.600 122.308 1.292 RESID 72 (L): HA 3.490 3.490 3.765 -0.275 RESID 72 (L): C 177.900 177.900 178.574 -0.674 RESID 72 (L): CA 57.800 57.800 57.555 0.245 RESID 72 (L): CB 40.300 40.300 41.618 -1.318 RESID 73 (T): N 117.100 117.100 113.168 3.932 RESID 73 (T): HA 3.710 3.710 3.987 -0.277 RESID 73 (T): C 176.100 176.100 176.546 -0.446 RESID 73 (T): CA 67.300 67.300 65.889 1.411 RESID 73 (T): CB 68.700 68.700 68.731 -0.032 RESID 74 (R): N 120.200 120.200 120.156 0.044 RESID 74 (R): HA 3.980 3.980 4.016 -0.036 RESID 74 (R): C 178.500 178.500 178.745 -0.245 RESID 74 (R): CA 59.600 59.600 59.317 0.283 RESID 74 (R): CB 30.100 30.100 29.951 0.149 RESID 75 (H): N 118.700 118.700 120.772 -2.072 RESID 75 (H): HA 4.270 4.270 4.438 -0.168 RESID 75 (H): C 176.900 176.900 177.395 -0.495 RESID 75 (H): CA 59.600 59.600 60.177 -0.577 RESID 75 (H): CB 28.900 28.900 30.704 -1.804 RESID 76 (I): N 121.600 121.600 118.091 3.509 RESID 76 (I): HA 3.420 3.420 3.650 -0.230 RESID 76 (I): C 177.800 177.800 177.953 -0.153 RESID 76 (I): CA 66.300 66.300 65.508 0.792 RESID 76 (I): CB 38.000 38.000 37.707 0.293 RESID 77 (N): N 115.900 115.900 116.392 -0.492 RESID 77 (N): HA 4.270 4.270 4.623 -0.353 RESID 77 (N): C 176.400 176.400 177.434 -1.034 RESID 77 (N): CA 55.800 55.800 55.515 0.285 RESID 77 (N): CB 38.400 38.400 38.437 -0.036 RESID 78 (K): N 116.200 116.200 120.251 -4.051 RESID 78 (K): HA 4.170 4.170 4.260 -0.090 RESID 78 (K): C 178.400 178.400 177.715 0.685 RESID 78 (K): CA 58.100 58.100 58.357 -0.257 RESID 78 (K): CB 34.000 34.000 32.679 1.321 RESID 79 (C): N 113.900 113.900 119.331 -5.431 RESID 79 (C): HA 4.090 4.090 4.388 -0.298 RESID 79 (C): C 174.200 174.200 174.572 -0.372 RESID 79 (C): CA 60.700 60.700 58.726 1.974 RESID 79 (C): CB 28.000 28.000 27.829 0.171 RESID 80 (H): N 117.000 117.000 118.103 -1.103 RESID 80 (H): HA 5.280 5.280 4.832 0.448 RESID 80 (H): CA 51.700 51.700 53.212 -1.512 RESID 80 (H): CB 28.700 28.700 30.855 -2.155 RESID 81 (P): HA 4.320 4.320 4.730 -0.410 RESID 81 (P): C 178.100 178.100 177.387 0.713 RESID 81 (P): CA 64.700 64.700 63.089 1.611 RESID 81 (P): CB 31.500 31.500 32.320 -0.820 RESID 82 (S): N 114.100 114.100 113.179 0.921 RESID 82 (S): HA 4.340 4.340 4.121 0.219 RESID 82 (S): C 174.900 174.900 175.346 -0.446 RESID 82 (S): CA 59.000 59.000 59.789 -0.789 RESID 82 (S): CB 63.300 63.300 62.652 0.648 RESID 83 (E): N 120.600 120.600 120.138 0.462 RESID 83 (E): HA 4.230 4.230 4.086 0.144 RESID 83 (E): C 176.300 176.300 176.832 -0.532 RESID 83 (E): CA 56.100 56.100 58.160 -2.060 RESID 83 (E): CB 29.400 29.400 30.142 -0.742 RESID 84 (N): N 119.100 119.100 119.314 -0.214 RESID 84 (N): HA 4.710 4.710 4.721 -0.011 RESID 84 (N): C 174.100 174.100 175.409 -1.309 RESID 84 (N): CA 53.200 53.200 52.919 0.281 RESID 84 (N): CB 39.000 39.000 38.148 0.852 N HA C CA CB H RESID 12 (G): 0.371 ----- 0.240 0.383 ----- ----- RESID 13 (D): -0.046 0.337 0.030 -0.522 1.417 ----- RESID 14 (G): -6.484 ----- 0.363 0.511 ----- ----- RESID 15 (E): -1.137 -0.283 0.674 0.909 -0.129 ----- RESID 16 (G): 3.558 ----- 0.482 0.180 ----- ----- RESID 17 (A): -1.109 0.010 1.224 0.275 2.377 ----- RESID 18 (G): -3.723 ----- 0.543 -0.103 ----- ----- RESID 19 (V): -1.467 -0.398 0.364 1.186 -0.298 ----- RESID 20 (L): 3.987 -0.134 0.880 0.065 0.172 ----- RESID 21 (G): -0.999 ----- -0.094 0.776 ----- ----- RESID 22 (L): 1.000 0.097 0.157 -0.976 0.086 ----- RESID 23 (S): 5.840 -0.102 0.812 0.360 -0.070 ----- RESID 24 (A): 1.142 -0.188 -0.349 -0.092 0.203 ----- RESID 25 (S): 0.118 -0.207 -0.025 0.777 -0.298 ----- RESID 26 (A): 1.769 0.388 0.857 -0.672 1.774 ----- RESID 27 (E): 0.717 0.007 -2.177 -1.318 0.789 ----- RESID 28 (C): 3.521 0.555 -1.699 -3.591 1.293 ----- RESID 29 (H): 5.713 -0.155 1.262 0.110 0.871 ----- RESID 30 (L): -1.849 0.297 1.529 0.132 -0.049 ----- RESID 31 (C): 1.978 0.035 -121.055 -0.007 3.802 ----- RESID 32 (P): ----- 0.388 -0.772 -1.654 0.798 ----- RESID 33 (V): 9.116 -0.010 0.481 1.857 1.021 ----- RESID 34 (C): -1.065 0.328 1.625 2.142 3.995 ----- RESID 35 (G): 2.196 ----- -0.359 0.022 ----- ----- RESID 36 (E): -2.006 -0.096 -1.033 2.859 -0.649 ----- RESID 37 (S): -5.939 0.350 -0.125 -2.121 1.986 ----- RESID 38 (F): -4.543 -0.178 ----- 0.398 2.192 ----- RESID 39 (A): ----- 0.365 -0.463 -1.189 0.216 ----- RESID 40 (S): -2.753 -0.066 -1.103 -0.514 1.789 ----- RESID 41 (K): -1.324 -0.641 0.522 0.034 -0.330 ----- RESID 42 (G): -0.890 ----- 1.295 -0.155 ----- ----- RESID 43 (A): 0.176 0.154 0.958 0.897 0.982 ----- RESID 44 (Q): 2.448 -1.361 -0.581 0.419 -1.099 ----- RESID 45 (E): 2.410 -0.285 -0.020 1.357 0.590 ----- RESID 46 (R): 0.117 -0.135 -0.768 1.084 0.423 ----- RESID 47 (H): -0.735 -0.320 -1.575 0.060 -2.593 ----- RESID 48 (L): 1.723 -0.352 0.036 1.258 0.857 ----- RESID 49 (R): -2.368 -0.273 -0.022 0.431 0.371 ----- RESID 50 (L): -2.026 -0.053 0.648 0.184 0.004 ----- RESID 51 (L): 1.856 0.093 0.940 -0.039 -0.575 ----- RESID 52 (H): -1.173 0.682 0.026 -2.420 -2.078 ----- RESID 53 (A): -0.943 -0.302 -0.052 0.381 -0.336 ----- RESID 54 (A): -0.146 0.246 -0.415 -0.595 0.804 ----- RESID 55 (Q): 3.653 -0.197 -1.392 -0.013 -0.229 ----- RESID 56 (V): 0.558 -0.378 0.169 1.076 0.682 ----- RESID 57 (F): 1.191 -0.180 ----- -0.069 -0.736 ----- RESID 58 (P): ----- 0.069 -0.426 -0.298 1.142 ----- RESID 59 (C): -1.829 -0.019 -0.053 1.827 1.737 ----- RESID 60 (K): -2.739 0.219 -0.334 -1.647 0.530 ----- RESID 61 (Y): 6.856 -0.038 -2.259 -0.003 -0.599 ----- RESID 62 (C): 5.559 0.121 ----- 2.475 0.517 ----- RESID 63 (P): ----- 0.246 1.091 1.156 2.433 ----- RESID 64 (A): 1.031 -0.312 0.964 3.374 0.951 ----- RESID 65 (T): -6.990 0.189 -2.078 -0.813 2.843 ----- RESID 66 (F): -5.061 -0.016 ----- 0.442 2.175 ----- RESID 67 (Y): ----- 0.141 -1.008 0.004 -1.271 ----- RESID 68 (S): -1.362 -0.391 -2.713 0.038 -0.156 ----- RESID 69 (S): -3.460 -0.160 ----- 0.384 -0.044 ----- RESID 70 (P): ----- 0.144 0.081 -0.408 -0.004 ----- RESID 71 (G): 0.204 ----- 0.122 0.583 ----- ----- RESID 72 (L): 1.292 -0.275 -0.674 0.245 -1.318 ----- RESID 73 (T): 3.932 -0.277 -0.446 1.411 -0.032 ----- RESID 74 (R): 0.044 -0.036 -0.245 0.283 0.149 ----- RESID 75 (H): -2.072 -0.168 -0.495 -0.577 -1.804 ----- RESID 76 (I): 3.509 -0.230 -0.153 0.792 0.293 ----- RESID 77 (N): -0.492 -0.353 -1.034 0.285 -0.036 ----- RESID 78 (K): -4.051 -0.090 0.685 -0.257 1.321 ----- RESID 79 (C): -5.431 -0.298 -0.372 1.974 0.171 ----- RESID 80 (H): -1.103 0.448 ----- -1.512 -2.155 ----- RESID 81 (P): ----- -0.410 0.713 1.611 -0.820 ----- RESID 82 (S): 0.921 0.219 -0.446 -0.789 0.648 ----- RESID 83 (E): 0.462 0.144 -0.532 -2.060 -0.742 ----- RESID 84 (N): -0.214 -0.011 -1.309 0.281 0.852 ----- DATA CS_STAT_INFO N RMS: 3.134 ppm Count: 66 Average Difference: -0.022 +/- 3.157 ppm DATA CS_STAT_INFO HA RMS: 0.314 ppm Count: 74 Average Difference: 0.016 +/- 0.316 ppm DATA CS_STAT_INFO C RMS: 14.709 ppm Count: 68 Average Difference: 1.888 +/- 14.696 ppm DATA CS_STAT_INFO CA RMS: 1.179 ppm Count: 74 Average Difference: -0.182 +/- 1.173 ppm DATA CS_STAT_INFO CB RMS: 1.342 ppm Count: 66 Average Difference: -0.380 +/- 1.297 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm