For BMRB entry 17948: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 3 (D): HA 4.610 4.610 4.447 0.163 RESID 3 (D): H 8.330 8.330 8.577 -0.247 RESID 4 (A): N 124.218 124.218 125.157 -0.939 RESID 4 (A): HA 4.260 4.260 4.783 -0.523 RESID 4 (A): CA 53.000 53.000 51.869 1.131 RESID 4 (A): CB 18.965 18.965 21.010 -2.045 RESID 4 (A): H 8.180 8.180 7.876 0.304 RESID 5 (G): N 107.349 107.349 107.495 -0.146 RESID 5 (G): CA 45.100 45.100 44.577 0.523 RESID 5 (G): H 8.344 8.344 8.867 -0.523 RESID 6 (R): N 119.351 119.351 120.141 -0.790 RESID 6 (R): HA 4.270 4.270 4.359 -0.089 RESID 6 (R): H 7.971 7.971 8.259 -0.288 RESID 7 (K): N 122.700 122.700 122.654 0.046 RESID 7 (K): HA 4.280 4.280 4.392 -0.112 RESID 7 (K): CA 56.400 56.400 56.357 0.043 RESID 7 (K): CB 32.900 32.900 33.062 -0.162 RESID 7 (K): H 8.034 8.034 8.533 -0.499 RESID 8 (G): H 8.340 8.340 8.039 0.301 RESID 9 (F): N 122.017 122.017 117.183 4.834 RESID 9 (F): HA 4.620 4.620 5.166 -0.546 RESID 9 (F): CA 56.000 56.000 57.265 -1.265 RESID 9 (F): CB 39.950 39.950 39.923 0.027 RESID 9 (F): H 8.093 8.093 7.845 0.248 RESID 10 (G): N 120.389 120.389 109.228 11.161 RESID 10 (G): CA 45.554 45.554 44.610 0.944 RESID 10 (G): H 7.996 7.996 8.460 -0.465 RESID 11 (E): N 120.847 120.847 120.410 0.437 RESID 11 (E): HA 4.260 4.260 4.913 -0.653 RESID 11 (E): CA 57.061 57.061 55.801 1.260 RESID 11 (E): CB 30.200 30.200 31.773 -1.573 RESID 11 (E): H 8.168 8.168 8.682 -0.514 RESID 12 (K): N 121.524 121.524 119.284 2.240 RESID 12 (K): HA 4.280 4.280 4.555 -0.275 RESID 12 (K): CA 56.552 56.552 56.605 -0.053 RESID 12 (K): CB 32.800 32.800 33.493 -0.693 RESID 12 (K): H 8.273 8.273 8.778 -0.505 RESID 13 (A): N 124.765 124.765 122.622 2.143 RESID 13 (A): HA 4.260 4.260 4.336 -0.076 RESID 13 (A): CA 53.056 53.056 52.056 1.000 RESID 13 (A): CB 18.900 18.900 19.754 -0.854 RESID 13 (A): H 8.288 8.288 7.873 0.415 RESID 14 (S): N 114.047 114.047 114.635 -0.588 RESID 14 (S): HA 4.342 4.342 4.348 -0.006 RESID 14 (S): CA 58.918 58.918 58.905 0.013 RESID 14 (S): CB 63.539 63.539 63.268 0.271 RESID 14 (S): H 8.145 8.145 8.310 -0.165 RESID 15 (E): N 122.145 122.145 119.574 2.571 RESID 15 (E): HA 4.260 4.260 4.451 -0.191 RESID 15 (E): CA 48.017 48.017 56.378 -8.361 RESID 15 (E): CB 30.341 30.341 31.372 -1.031 RESID 15 (E): H 8.223 8.223 8.396 -0.173 RESID 16 (A): N 123.491 123.491 126.872 -3.381 RESID 16 (A): HA 4.284 4.284 4.466 -0.182 RESID 16 (A): CA 52.500 52.500 52.500 -0.000 RESID 16 (A): CB 19.200 19.200 19.723 -0.523 RESID 16 (A): H 8.033 8.033 8.665 -0.632 RESID 17 (L): N 120.066 120.066 119.464 0.602 RESID 17 (L): HA 4.334 4.334 4.187 0.147 RESID 17 (L): CA 54.900 54.900 55.186 -0.286 RESID 17 (L): CB 42.300 42.300 42.272 0.028 RESID 17 (L): H 7.901 7.901 7.871 0.030 RESID 18 (K): N 122.658 122.658 120.991 1.667 RESID 18 (K): HA 4.280 4.280 4.717 -0.437 RESID 18 (K): CA 54.000 54.000 54.945 -0.945 RESID 18 (K): CB 32.637 32.637 33.487 -0.850 RESID 18 (K): H 8.081 8.081 8.665 -0.584 RESID 19 (P): HA 4.427 4.427 4.539 -0.112 RESID 19 (P): CA 63.300 63.300 63.377 -0.077 RESID 19 (P): CB 31.900 31.900 32.321 -0.421 RESID 20 (D): N 119.912 119.912 116.818 3.094 RESID 20 (D): HA 4.571 4.571 4.678 -0.107 RESID 20 (D): CA 54.500 54.500 53.684 0.816 RESID 20 (D): CB 40.900 40.900 40.573 0.327 RESID 20 (D): H 8.398 8.398 8.302 0.096 RESID 21 (S): N 115.552 115.552 115.113 0.439 RESID 21 (S): HA 4.513 4.513 4.219 0.294 RESID 21 (S): CA 58.726 58.726 59.344 -0.618 RESID 21 (S): CB 63.709 63.709 63.546 0.163 RESID 21 (S): H 8.113 8.113 8.041 0.072 RESID 22 (Q): N 119.920 119.920 118.453 1.467 RESID 22 (Q): HA 4.280 4.280 4.531 -0.251 RESID 22 (Q): H 8.224 8.224 8.366 -0.142 RESID 23 (K): N 121.734 121.734 120.224 1.510 RESID 23 (K): HA 4.280 4.280 4.741 -0.461 RESID 23 (K): CA 56.173 56.173 56.158 0.015 RESID 23 (K): CB 30.593 30.593 33.828 -3.235 RESID 23 (K): H 8.415 8.415 8.404 0.011 RESID 24 (S): N 126.408 126.408 116.551 9.857 RESID 24 (S): HA 4.510 4.510 4.643 -0.133 RESID 24 (S): CA 57.341 57.341 57.942 -0.601 RESID 24 (S): CB 63.800 63.800 63.410 0.390 RESID 24 (S): H 7.595 7.595 8.635 -1.040 RESID 25 (Y): N 120.790 120.790 122.716 -1.926 RESID 25 (Y): HA 4.456 4.456 4.544 -0.088 RESID 25 (Y): CA 59.736 59.736 57.561 2.175 RESID 25 (Y): CB 38.069 38.069 38.482 -0.413 RESID 25 (Y): H 8.370 8.370 7.990 0.380 RESID 26 (A): N 122.684 122.684 124.116 -1.432 RESID 26 (A): HA 4.164 4.164 4.265 -0.101 RESID 26 (A): CA 54.000 54.000 52.789 1.211 RESID 26 (A): CB 18.900 18.900 18.696 0.204 RESID 26 (A): H 8.405 8.405 8.410 -0.005 RESID 27 (E): N 118.504 118.504 120.687 -2.183 RESID 27 (E): HA 4.116 4.116 4.524 -0.408 RESID 27 (E): CA 58.000 58.000 55.782 2.218 RESID 27 (E): CB 30.000 30.000 30.624 -0.624 RESID 27 (E): H 7.988 7.988 8.326 -0.338 RESID 28 (Q): N 119.735 119.735 119.586 0.149 RESID 28 (Q): HA 4.224 4.224 4.854 -0.630 RESID 28 (Q): CA 57.600 57.600 54.914 2.686 RESID 28 (Q): CB 29.400 29.400 30.173 -0.773 RESID 28 (Q): H 8.282 8.282 8.841 -0.559 RESID 29 (G): N 108.734 108.734 107.840 0.894 RESID 29 (G): CA 46.400 46.400 45.348 1.052 RESID 29 (G): H 8.645 8.645 8.481 0.164 RESID 30 (K): N 120.800 120.800 118.936 1.864 RESID 30 (K): HA 4.280 4.280 3.945 0.335 RESID 30 (K): CA 57.992 57.992 57.974 0.018 RESID 30 (K): CB 29.800 29.800 32.014 -2.213 RESID 30 (K): H 8.140 8.140 8.254 -0.114 RESID 31 (E): N 119.994 119.994 116.812 3.182 RESID 31 (E): HA 4.260 4.260 4.170 0.090 RESID 31 (E): CA 59.400 59.400 57.383 2.017 RESID 31 (E): CB 32.521 32.521 29.485 3.036 RESID 31 (E): H 8.039 8.039 8.388 -0.349 RESID 32 (Y): N 119.254 119.254 118.516 0.738 RESID 32 (Y): HA 4.630 4.630 4.679 -0.049 RESID 32 (Y): CA 58.020 58.020 57.919 0.101 RESID 32 (Y): CB 39.160 39.160 40.953 -1.793 RESID 32 (Y): H 7.994 7.994 8.481 -0.487 RESID 33 (I): N 121.600 121.600 121.843 -0.243 RESID 33 (I): HA 4.024 4.024 4.012 0.012 RESID 33 (I): CA 62.100 62.100 61.857 0.243 RESID 33 (I): CB 38.300 38.300 37.369 0.931 RESID 33 (I): H 8.260 8.260 8.304 -0.044 RESID 34 (T): N 115.849 115.849 116.758 -0.909 RESID 34 (T): HA 4.480 4.480 4.734 -0.254 RESID 34 (T): CA 63.600 63.600 60.312 3.288 RESID 34 (T): CB 69.300 69.300 71.039 -1.739 RESID 34 (T): H 8.082 8.082 7.877 0.205 RESID 35 (D): N 122.190 122.190 120.775 1.415 RESID 35 (D): HA 4.554 4.554 4.717 -0.163 RESID 35 (D): CA 55.400 55.400 54.059 1.341 RESID 35 (D): CB 41.500 41.500 41.666 -0.166 RESID 35 (D): H 8.102 8.102 8.178 -0.076 RESID 36 (K): N 119.451 119.451 119.371 0.080 RESID 36 (K): HA 4.210 4.210 4.381 -0.171 RESID 36 (K): CA 56.500 56.500 55.157 1.343 RESID 36 (K): CB 32.500 32.500 34.405 -1.905 RESID 36 (K): H 7.983 7.983 8.256 -0.273 RESID 37 (A): N 123.038 123.038 123.369 -0.331 RESID 37 (A): HA 4.181 4.181 4.087 0.094 RESID 37 (A): CA 53.600 53.600 52.804 0.796 RESID 37 (A): CB 18.800 18.800 19.109 -0.309 RESID 37 (A): H 8.241 8.241 8.244 -0.003 RESID 38 (D): N 118.323 118.323 120.332 -2.009 RESID 38 (D): HA 4.504 4.504 4.574 -0.070 RESID 38 (D): CA 55.100 55.100 54.323 0.777 RESID 38 (D): CB 41.000 41.000 41.972 -0.972 RESID 38 (D): H 8.144 8.144 8.440 -0.296 RESID 39 (K): N 120.011 120.011 119.949 0.062 RESID 39 (K): HA 4.275 4.275 4.157 0.118 RESID 39 (K): CA 56.900 56.900 56.669 0.231 RESID 39 (K): CB 32.754 32.754 31.871 0.883 RESID 39 (K): H 7.960 7.960 8.252 -0.292 RESID 40 (V): N 119.113 119.113 116.636 2.477 RESID 40 (V): HA 4.044 4.044 4.261 -0.217 RESID 40 (V): CA 62.900 62.900 62.479 0.421 RESID 40 (V): CB 32.500 32.500 31.865 0.635 RESID 40 (V): H 7.948 7.948 7.871 0.077 RESID 41 (A): N 125.220 125.220 124.135 1.085 RESID 41 (A): HA 4.294 4.294 4.296 -0.002 RESID 41 (A): CA 52.900 52.900 52.969 -0.069 RESID 41 (A): CB 19.100 19.100 19.316 -0.216 RESID 41 (A): H 8.168 8.168 8.042 0.126 RESID 42 (G): N 107.007 107.007 107.585 -0.578 RESID 42 (G): CA 45.400 45.400 44.521 0.879 RESID 42 (G): H 8.130 8.130 8.118 0.012 RESID 43 (K): N 122.310 122.310 122.426 -0.116 RESID 43 (K): HA 4.371 4.371 4.627 -0.256 RESID 43 (K): CA 56.000 56.000 55.644 0.356 RESID 43 (K): CB 33.000 33.000 33.762 -0.762 RESID 43 (K): H 8.253 8.253 8.049 0.204 RESID 44 (V): N 120.734 120.734 119.122 1.612 RESID 44 (V): HA 4.140 4.140 4.217 -0.077 RESID 44 (V): CA 62.000 62.000 62.962 -0.963 RESID 44 (V): CB 32.700 32.700 34.088 -1.388 RESID 44 (V): H 8.026 8.026 8.276 -0.250 RESID 45 (Q): N 124.893 124.893 125.009 -0.116 RESID 45 (Q): HA 4.280 4.280 4.884 -0.604 RESID 45 (Q): CA 53.400 53.400 52.759 0.641 RESID 45 (Q): CB 29.000 29.000 30.105 -1.105 RESID 45 (Q): H 8.385 8.385 8.554 -0.169 RESID 46 (P): HA 4.171 4.171 4.459 -0.288 RESID 46 (P): CA 61.800 61.800 62.822 -1.022 RESID 46 (P): CB 32.929 32.929 32.138 0.791 RESID 47 (E): N 123.526 123.526 119.060 4.466 RESID 47 (E): HA 4.260 4.260 4.401 -0.141 RESID 47 (E): CA 56.200 56.200 55.727 0.473 RESID 47 (E): CB 30.700 30.700 30.691 0.009 RESID 47 (E): H 8.039 8.039 8.207 -0.168 RESID 48 (D): N 122.131 122.131 121.155 0.976 RESID 48 (D): HA 4.598 4.598 5.173 -0.575 RESID 48 (D): CA 56.330 56.330 53.658 2.671 RESID 48 (D): CB 30.700 30.700 42.691 -11.991 RESID 48 (D): H 8.402 8.402 8.759 -0.357 RESID 49 (N): N 121.154 121.154 119.671 1.483 RESID 49 (N): HA 4.700 4.700 4.779 -0.079 RESID 49 (N): CA 51.600 51.600 53.782 -2.183 RESID 49 (N): CB 41.573 41.573 39.433 2.140 RESID 49 (N): H 8.338 8.338 8.836 -0.498 RESID 50 (K): N 120.660 120.660 121.802 -1.142 RESID 50 (K): HA 4.299 4.299 4.520 -0.221 RESID 50 (K): H 8.247 8.247 8.273 -0.026 RESID 51 (G): N 108.915 108.915 112.149 -3.234 RESID 51 (G): CA 45.400 45.400 45.434 -0.033 RESID 51 (G): H 8.320 8.320 8.519 -0.199 RESID 52 (V): N 118.906 118.906 122.143 -3.237 RESID 52 (V): HA 4.046 4.046 4.193 -0.147 RESID 52 (V): CA 62.400 62.400 61.159 1.241 RESID 52 (V): CB 32.500 32.500 33.895 -1.395 RESID 52 (V): H 7.836 7.836 7.853 -0.017 RESID 53 (F): N 123.002 123.002 126.066 -3.064 RESID 53 (F): HA 4.648 4.648 4.893 -0.245 RESID 53 (F): CA 57.600 57.600 58.172 -0.572 RESID 53 (F): CB 39.400 39.400 39.321 0.080 RESID 53 (F): H 8.284 8.284 8.719 -0.435 RESID 54 (Q): N 122.278 122.278 119.012 3.266 RESID 54 (Q): HA 4.313 4.313 4.445 -0.132 RESID 54 (Q): CA 55.800 55.800 54.663 1.137 RESID 54 (Q): CB 29.500 29.500 30.740 -1.240 RESID 54 (Q): H 8.223 8.223 7.830 0.393 RESID 55 (G): N 109.285 109.285 108.633 0.652 RESID 55 (G): CA 45.200 45.200 45.208 -0.007 RESID 55 (G): H 7.900 7.900 8.253 -0.353 RESID 56 (V): H 7.898 7.898 7.705 0.193 RESID 57 (H): N 120.411 120.411 118.509 1.902 RESID 57 (H): HA 4.249 4.249 4.714 -0.465 RESID 57 (H): H 8.529 8.529 8.358 0.171 RESID 58 (D): N 120.960 120.960 121.661 -0.701 RESID 58 (D): HA 4.610 4.610 4.900 -0.290 RESID 58 (D): H 8.234 8.234 8.175 0.059 RESID 59 (S): N 116.391 116.391 116.256 0.135 RESID 59 (S): HA 4.398 4.398 4.499 -0.101 RESID 59 (S): CA 58.500 58.500 58.891 -0.391 RESID 59 (S): CB 63.700 63.700 64.365 -0.665 RESID 59 (S): H 8.248 8.248 8.701 -0.453 RESID 60 (A): N 125.620 125.620 123.023 2.597 RESID 60 (A): HA 4.308 4.308 4.690 -0.382 RESID 60 (A): CA 52.800 52.800 52.212 0.588 RESID 60 (A): CB 19.161 19.161 20.287 -1.126 RESID 60 (A): H 8.290 8.290 8.047 0.243 RESID 61 (E): N 119.550 119.550 121.229 -1.679 RESID 61 (E): HA 4.251 4.251 4.583 -0.332 RESID 61 (E): CA 56.600 56.600 54.987 1.613 RESID 61 (E): CB 30.100 30.100 31.786 -1.686 RESID 61 (E): H 8.206 8.206 8.365 -0.159 RESID 62 (K): N 122.003 122.003 120.922 1.081 RESID 62 (K): HA 4.300 4.300 4.367 -0.067 RESID 62 (K): CA 56.800 56.800 56.754 0.046 RESID 62 (K): CB 32.900 32.900 32.557 0.343 RESID 62 (K): H 8.157 8.157 8.504 -0.347 RESID 63 (G): N 109.728 109.728 111.900 -2.172 RESID 63 (G): CA 45.300 45.300 44.836 0.464 RESID 63 (G): H 8.371 8.371 8.314 0.057 RESID 64 (K): N 120.537 120.537 120.705 -0.168 RESID 64 (K): HA 4.340 4.340 4.523 -0.183 RESID 64 (K): CA 56.200 56.200 56.746 -0.546 RESID 64 (K): CB 33.000 33.000 33.417 -0.417 RESID 64 (K): H 8.078 8.078 7.906 0.172 RESID 65 (D): N 120.981 120.981 121.357 -0.376 RESID 65 (D): HA 4.590 4.590 4.537 0.053 RESID 65 (D): CA 54.300 54.300 54.347 -0.047 RESID 65 (D): CB 41.200 41.200 41.017 0.183 RESID 65 (D): H 8.336 8.336 8.587 -0.251 RESID 66 (N): N 119.056 119.056 120.644 -1.588 RESID 66 (N): HA 4.691 4.691 4.599 0.092 RESID 66 (N): CA 53.200 53.200 53.702 -0.502 RESID 66 (N): CB 39.000 39.000 39.338 -0.338 RESID 66 (N): H 8.280 8.280 8.194 0.086 RESID 67 (A): N 124.164 124.164 121.992 2.172 RESID 67 (A): HA 4.313 4.313 4.173 0.140 RESID 67 (A): CA 52.724 52.724 52.602 0.122 RESID 67 (A): CB 19.171 19.171 19.045 0.126 RESID 67 (A): H 8.248 8.248 8.316 -0.068 RESID 68 (E): N 119.599 119.599 119.045 0.554 RESID 68 (E): HA 4.282 4.282 4.308 -0.026 RESID 68 (E): CA 56.812 56.812 55.990 0.822 RESID 68 (E): CB 30.126 30.126 31.073 -0.947 RESID 68 (E): H 8.295 8.295 8.485 -0.190 RESID 69 (G): N 109.616 109.616 108.546 1.070 RESID 69 (G): CA 45.440 45.440 45.317 0.123 RESID 69 (G): H 8.348 8.348 8.230 0.118 RESID 70 (Q): N 119.476 119.476 120.645 -1.169 RESID 70 (Q): HA 4.388 4.388 4.218 0.170 RESID 70 (Q): CA 55.860 55.860 56.870 -1.010 RESID 70 (Q): CB 29.500 29.500 29.157 0.343 RESID 70 (Q): H 8.200 8.200 8.313 -0.113 RESID 71 (G): N 109.928 109.928 108.001 1.927 RESID 71 (G): CA 45.360 45.360 44.386 0.974 RESID 71 (G): H 8.438 8.438 8.050 0.388 RESID 72 (E): N 120.438 120.438 120.816 -0.378 RESID 72 (E): HA 4.398 4.398 4.445 -0.047 RESID 72 (E): CA 56.400 56.400 57.032 -0.632 RESID 72 (E): CB 30.700 30.700 29.747 0.953 RESID 72 (E): H 8.296 8.296 8.639 -0.343 RESID 73 (S): N 117.699 117.699 114.758 2.941 RESID 73 (S): HA 4.601 4.601 4.413 0.188 RESID 73 (S): CA 58.011 58.011 58.454 -0.443 RESID 73 (S): CB 64.816 64.816 63.668 1.148 RESID 73 (S): H 8.666 8.666 7.869 0.797 RESID 74 (L): N 125.422 125.422 124.280 1.142 RESID 74 (L): HA 4.241 4.241 4.212 0.029 RESID 74 (L): CA 57.723 57.723 56.640 1.083 RESID 74 (L): CB 42.155 42.155 41.467 0.688 RESID 74 (L): H 8.899 8.899 8.465 0.434 RESID 75 (A): N 120.685 120.685 122.107 -1.422 RESID 75 (A): HA 4.021 4.021 3.906 0.115 RESID 75 (A): CA 54.800 54.800 55.176 -0.376 RESID 75 (A): CB 18.600 18.600 18.211 0.389 RESID 75 (A): H 8.389 8.389 8.276 0.113 RESID 76 (D): N 117.754 117.754 118.491 -0.737 RESID 76 (D): HA 4.434 4.434 4.374 0.060 RESID 76 (D): CA 56.700 56.700 57.738 -1.038 RESID 76 (D): CB 40.683 40.683 40.972 -0.290 RESID 76 (D): H 7.777 7.777 7.775 0.002 RESID 77 (Q): N 119.402 119.402 118.740 0.662 RESID 77 (Q): HA 4.221 4.221 4.017 0.204 RESID 77 (Q): CA 57.844 57.844 58.561 -0.717 RESID 77 (Q): CB 29.602 29.602 28.540 1.062 RESID 77 (Q): H 8.038 8.038 7.778 0.260 RESID 78 (A): N 121.376 121.376 122.392 -1.016 RESID 78 (A): HA 4.171 4.171 4.148 0.023 RESID 78 (A): CA 54.550 54.550 54.794 -0.244 RESID 78 (A): CB 18.854 18.854 18.260 0.594 RESID 78 (A): H 8.427 8.427 8.255 0.172 RESID 79 (R): N 117.905 117.905 118.961 -1.056 RESID 79 (R): HA 4.018 4.018 4.054 -0.036 RESID 79 (R): CA 59.293 59.293 58.667 0.626 RESID 79 (R): CB 30.159 30.159 29.751 0.408 RESID 79 (R): H 8.031 8.031 7.918 0.113 RESID 80 (D): N 120.290 120.290 119.924 0.366 RESID 80 (D): HA 4.561 4.561 4.467 0.094 RESID 80 (D): CA 56.276 56.276 57.767 -1.491 RESID 80 (D): CB 40.500 40.500 41.055 -0.555 RESID 80 (D): H 8.126 8.126 7.983 0.143 RESID 81 (Y): N 120.191 120.191 120.106 0.085 RESID 81 (Y): HA 4.340 4.340 4.312 0.028 RESID 81 (Y): CA 61.119 61.119 60.642 0.477 RESID 81 (Y): CB 38.500 38.500 38.689 -0.189 RESID 81 (Y): H 8.250 8.250 7.629 0.621 RESID 82 (M): N 117.996 117.996 118.837 -0.841 RESID 82 (M): HA 4.222 4.222 3.966 0.256 RESID 82 (M): CA 58.618 58.618 59.757 -1.139 RESID 82 (M): CB 32.875 32.875 32.274 0.601 RESID 82 (M): H 8.354 8.354 8.607 -0.253 RESID 83 (G): N 106.902 106.902 104.639 2.263 RESID 83 (G): CA 47.200 47.200 47.183 0.017 RESID 83 (G): H 8.365 8.365 7.808 0.557 RESID 84 (A): N 124.830 124.830 123.267 1.563 RESID 84 (A): HA 4.318 4.318 4.272 0.046 RESID 84 (A): CA 54.278 54.278 53.842 0.436 RESID 84 (A): CB 18.569 18.569 18.185 0.384 RESID 84 (A): H 7.950 7.950 7.267 0.683 RESID 85 (A): N 120.542 120.542 121.143 -0.601 RESID 85 (A): HA 4.037 4.037 3.904 0.133 RESID 85 (A): CA 54.979 54.979 54.882 0.097 RESID 85 (A): CB 18.500 18.500 18.180 0.320 RESID 85 (A): H 8.274 8.274 8.044 0.230 RESID 86 (K): N 116.920 116.920 119.050 -2.130 RESID 86 (K): HA 3.887 3.887 4.042 -0.155 RESID 86 (K): CA 60.060 60.060 58.714 1.346 RESID 86 (K): CB 32.300 32.300 31.669 0.631 RESID 86 (K): H 8.265 8.265 7.571 0.694 RESID 87 (S): N 113.664 113.664 115.522 -1.858 RESID 87 (S): HA 4.312 4.312 4.153 0.159 RESID 87 (S): CA 61.330 61.330 61.804 -0.474 RESID 87 (S): CB 62.900 62.900 62.966 -0.066 RESID 87 (S): H 7.926 7.926 7.752 0.174 RESID 88 (K): N 120.310 120.310 120.958 -0.648 RESID 88 (K): HA 4.386 4.386 4.043 0.343 RESID 88 (K): CA 57.344 57.344 59.059 -1.715 RESID 88 (K): CB 31.800 31.800 32.344 -0.545 RESID 88 (K): H 7.859 7.859 7.704 0.155 RESID 89 (L): N 119.648 119.648 121.618 -1.970 RESID 89 (L): HA 4.101 4.101 3.950 0.151 RESID 89 (L): CA 58.067 58.067 57.722 0.345 RESID 89 (L): CB 41.500 41.500 40.918 0.582 RESID 89 (L): H 8.158 8.158 7.788 0.370 RESID 90 (N): N 117.422 117.422 117.136 0.286 RESID 90 (N): HA 4.398 4.398 4.332 0.066 RESID 90 (N): CA 57.059 57.059 56.857 0.202 RESID 90 (N): CB 38.500 38.500 38.291 0.209 RESID 90 (N): H 8.240 8.240 7.894 0.346 RESID 91 (D): N 119.945 119.945 118.930 1.015 RESID 91 (D): HA 4.441 4.441 4.406 0.035 RESID 91 (D): CA 57.344 57.344 57.667 -0.323 RESID 91 (D): CB 40.300 40.300 40.702 -0.402 RESID 91 (D): H 8.111 8.111 7.531 0.580 RESID 92 (A): N 123.226 123.226 122.557 0.669 RESID 92 (A): HA 4.174 4.174 4.163 0.011 RESID 92 (A): CA 55.373 55.373 54.858 0.515 RESID 92 (A): CB 18.300 18.300 18.433 -0.133 RESID 92 (A): H 8.240 8.240 7.459 0.781 RESID 93 (V): N 117.940 117.940 119.443 -1.503 RESID 93 (V): HA 3.599 3.599 3.603 -0.004 RESID 93 (V): CA 66.893 66.893 66.678 0.215 RESID 93 (V): CB 31.613 31.613 30.715 0.898 RESID 93 (V): H 8.410 8.410 8.153 0.257 RESID 94 (E): N 120.610 120.610 119.131 1.479 RESID 94 (E): HA 4.050 4.050 3.939 0.111 RESID 94 (E): CA 59.600 59.600 59.479 0.121 RESID 94 (E): CB 29.600 29.600 29.491 0.109 RESID 94 (E): H 8.289 8.289 7.880 0.409 RESID 95 (Y): N 120.241 120.241 119.270 0.971 RESID 95 (Y): HA 4.270 4.270 4.174 0.096 RESID 95 (Y): CA 61.300 61.300 61.874 -0.574 RESID 95 (Y): CB 38.700 38.700 38.693 0.007 RESID 95 (Y): H 8.186 8.186 7.381 0.805 RESID 96 (V): N 116.942 116.942 118.516 -1.574 RESID 96 (V): HA 3.546 3.546 3.616 -0.070 RESID 96 (V): CA 66.070 66.070 66.390 -0.320 RESID 96 (V): CB 31.745 31.745 31.398 0.347 RESID 96 (V): H 8.394 8.394 8.206 0.188 RESID 97 (S): N 113.924 113.924 114.786 -0.862 RESID 97 (S): HA 4.145 4.145 4.195 -0.050 RESID 97 (S): CA 61.393 61.393 61.190 0.203 RESID 97 (S): CB 63.415 63.415 62.459 0.956 RESID 97 (S): H 8.433 8.433 8.602 -0.169 RESID 98 (G): N 107.509 107.509 108.460 -0.951 RESID 98 (G): CA 46.298 46.298 46.142 0.156 RESID 98 (G): H 7.899 7.899 7.464 0.435 RESID 99 (R): N 119.471 119.471 120.902 -1.431 RESID 99 (R): HA 4.268 4.268 4.248 0.020 RESID 99 (R): CA 56.527 56.527 56.788 -0.260 RESID 99 (R): CB 30.300 30.300 30.342 -0.042 RESID 99 (R): H 7.696 7.696 7.580 0.116 RESID 100 (V): N 117.316 117.316 119.428 -2.112 RESID 100 (V): HA 3.960 3.960 3.738 0.222 RESID 100 (V): CA 63.400 63.400 65.068 -1.668 RESID 100 (V): CB 32.320 32.320 31.778 0.542 RESID 100 (V): H 7.906 7.906 7.410 0.496 RESID 101 (H): N 119.155 119.155 118.806 0.349 RESID 101 (H): HA 4.701 4.701 4.263 0.438 RESID 101 (H): CA 56.200 56.200 58.027 -1.827 RESID 101 (H): CB 30.048 30.048 29.422 0.626 RESID 101 (H): H 8.130 8.130 7.850 0.280 RESID 102 (G): N 109.145 109.145 106.747 2.398 RESID 102 (G): CA 45.333 45.333 46.397 -1.063 RESID 102 (G): H 8.086 8.086 7.697 0.389 RESID 103 (E): N 119.345 119.345 119.426 -0.081 RESID 103 (E): HA 4.330 4.330 4.485 -0.155 RESID 103 (E): CA 62.300 62.300 56.259 6.041 RESID 103 (E): CB 32.754 32.754 30.187 2.567 RESID 103 (E): H 7.932 7.932 7.814 0.118 RESID 104 (E): N 122.105 122.105 120.053 2.052 RESID 104 (E): HA 4.272 4.272 4.553 -0.281 RESID 104 (E): CA 56.232 56.232 56.034 0.198 RESID 104 (E): CB 30.500 30.500 31.960 -1.460 RESID 104 (E): H 8.325 8.325 7.768 0.557 RESID 105 (D): N 124.188 124.188 121.249 2.939 RESID 105 (D): HA 4.610 4.610 4.982 -0.372 RESID 105 (D): CA 54.520 54.520 50.785 3.735 RESID 105 (D): CB 40.700 40.700 41.084 -0.384 RESID 105 (D): H 8.077 8.077 8.516 -0.439 RESID 106 (P): HA 4.484 4.484 4.495 -0.011 RESID 106 (P): CA 63.824 63.824 62.511 1.313 RESID 106 (P): CB 32.200 32.200 32.570 -0.370 RESID 107 (T): N 111.950 111.950 113.983 -2.033 RESID 107 (T): HA 4.273 4.273 4.344 -0.071 RESID 107 (T): CA 62.700 62.700 61.900 0.800 RESID 107 (T): CB 69.400 69.400 69.210 0.190 RESID 107 (T): H 8.339 8.339 8.324 0.015 RESID 108 (K): N 123.349 123.349 123.564 -0.215 RESID 108 (K): HA 4.357 4.357 3.832 0.525 RESID 108 (K): CA 56.000 56.000 57.216 -1.216 RESID 108 (K): CB 32.800 32.800 32.683 0.117 RESID 108 (K): H 7.727 7.727 8.670 -0.943 N HA C CA CB H RESID 4 (A): -0.939 -0.523 ----- 1.131 -2.045 0.304 RESID 5 (G): -0.146 ----- ----- 0.523 ----- -0.523 RESID 6 (R): -0.790 -0.089 ----- ----- ----- -0.288 RESID 7 (K): 0.046 -0.112 ----- 0.043 -0.162 -0.499 RESID 8 (G): ----- ----- ----- ----- ----- 0.301 RESID 9 (F): 4.834 -0.546 ----- -1.265 0.027 0.248 RESID 10 (G): 11.161 ----- ----- 0.944 ----- -0.465 RESID 11 (E): 0.437 -0.653 ----- 1.260 -1.573 -0.514 RESID 12 (K): 2.240 -0.275 ----- -0.053 -0.693 -0.505 RESID 13 (A): 2.143 -0.076 ----- 1.000 -0.854 0.415 RESID 14 (S): -0.588 -0.006 ----- 0.013 0.271 -0.165 RESID 15 (E): 2.571 -0.191 ----- -8.361 -1.031 -0.173 RESID 16 (A): -3.381 -0.182 ----- -0.000 -0.523 -0.632 RESID 17 (L): 0.602 0.147 ----- -0.286 0.028 0.030 RESID 18 (K): 1.667 -0.437 ----- -0.945 -0.850 -0.584 RESID 19 (P): ----- -0.112 ----- -0.077 -0.421 ----- RESID 20 (D): 3.094 -0.107 ----- 0.816 0.327 0.096 RESID 21 (S): 0.439 0.294 ----- -0.618 0.163 0.072 RESID 22 (Q): 1.467 -0.251 ----- ----- ----- -0.142 RESID 23 (K): 1.510 -0.461 ----- 0.015 -3.235 0.011 RESID 24 (S): 9.857 -0.133 ----- -0.601 0.390 -1.040 RESID 25 (Y): -1.926 -0.088 ----- 2.175 -0.413 0.380 RESID 26 (A): -1.432 -0.101 ----- 1.211 0.204 -0.005 RESID 27 (E): -2.183 -0.408 ----- 2.218 -0.624 -0.338 RESID 28 (Q): 0.149 -0.630 ----- 2.686 -0.773 -0.559 RESID 29 (G): 0.894 ----- ----- 1.052 ----- 0.164 RESID 30 (K): 1.864 0.335 ----- 0.018 -2.213 -0.114 RESID 31 (E): 3.182 0.090 ----- 2.017 3.036 -0.349 RESID 32 (Y): 0.738 -0.049 ----- 0.101 -1.793 -0.487 RESID 33 (I): -0.243 0.012 ----- 0.243 0.931 -0.044 RESID 34 (T): -0.909 -0.254 ----- 3.288 -1.739 0.205 RESID 35 (D): 1.415 -0.163 ----- 1.341 -0.166 -0.076 RESID 36 (K): 0.080 -0.171 ----- 1.343 -1.905 -0.273 RESID 37 (A): -0.331 0.094 ----- 0.796 -0.309 -0.003 RESID 38 (D): -2.009 -0.070 ----- 0.777 -0.972 -0.296 RESID 39 (K): 0.062 0.118 ----- 0.231 0.883 -0.292 RESID 40 (V): 2.477 -0.217 ----- 0.421 0.635 0.077 RESID 41 (A): 1.085 -0.002 ----- -0.069 -0.216 0.126 RESID 42 (G): -0.578 ----- ----- 0.879 ----- 0.012 RESID 43 (K): -0.116 -0.256 ----- 0.356 -0.762 0.204 RESID 44 (V): 1.612 -0.077 ----- -0.963 -1.388 -0.250 RESID 45 (Q): -0.116 -0.604 ----- 0.641 -1.105 -0.169 RESID 46 (P): ----- -0.288 ----- -1.022 0.791 ----- RESID 47 (E): 4.466 -0.141 ----- 0.473 0.009 -0.168 RESID 48 (D): 0.976 -0.575 ----- 2.671 -11.991 -0.357 RESID 49 (N): 1.483 -0.079 ----- -2.183 2.140 -0.498 RESID 50 (K): -1.142 -0.221 ----- ----- ----- -0.026 RESID 51 (G): -3.234 ----- ----- -0.033 ----- -0.199 RESID 52 (V): -3.237 -0.147 ----- 1.241 -1.395 -0.017 RESID 53 (F): -3.064 -0.245 ----- -0.572 0.080 -0.435 RESID 54 (Q): 3.266 -0.132 ----- 1.137 -1.240 0.393 RESID 55 (G): 0.652 ----- ----- -0.007 ----- -0.353 RESID 56 (V): ----- ----- ----- ----- ----- 0.193 RESID 57 (H): 1.902 -0.465 ----- ----- ----- 0.171 RESID 58 (D): -0.701 -0.290 ----- ----- ----- 0.059 RESID 59 (S): 0.135 -0.101 ----- -0.391 -0.665 -0.453 RESID 60 (A): 2.597 -0.382 ----- 0.588 -1.126 0.243 RESID 61 (E): -1.679 -0.332 ----- 1.613 -1.686 -0.159 RESID 62 (K): 1.081 -0.067 ----- 0.046 0.343 -0.347 RESID 63 (G): -2.172 ----- ----- 0.464 ----- 0.057 RESID 64 (K): -0.168 -0.183 ----- -0.546 -0.417 0.172 RESID 65 (D): -0.376 0.053 ----- -0.047 0.183 -0.251 RESID 66 (N): -1.588 0.092 ----- -0.502 -0.338 0.086 RESID 67 (A): 2.172 0.140 ----- 0.122 0.126 -0.068 RESID 68 (E): 0.554 -0.026 ----- 0.822 -0.947 -0.190 RESID 69 (G): 1.070 ----- ----- 0.123 ----- 0.118 RESID 70 (Q): -1.169 0.170 ----- -1.010 0.343 -0.113 RESID 71 (G): 1.927 ----- ----- 0.974 ----- 0.388 RESID 72 (E): -0.378 -0.047 ----- -0.632 0.953 -0.343 RESID 73 (S): 2.941 0.188 ----- -0.443 1.148 0.797 RESID 74 (L): 1.142 0.029 ----- 1.083 0.688 0.434 RESID 75 (A): -1.422 0.115 ----- -0.376 0.389 0.113 RESID 76 (D): -0.737 0.060 ----- -1.038 -0.290 0.002 RESID 77 (Q): 0.662 0.204 ----- -0.717 1.062 0.260 RESID 78 (A): -1.016 0.023 ----- -0.244 0.594 0.172 RESID 79 (R): -1.056 -0.036 ----- 0.626 0.408 0.113 RESID 80 (D): 0.366 0.094 ----- -1.491 -0.555 0.143 RESID 81 (Y): 0.085 0.028 ----- 0.477 -0.189 0.621 RESID 82 (M): -0.841 0.256 ----- -1.139 0.601 -0.253 RESID 83 (G): 2.263 ----- ----- 0.017 ----- 0.557 RESID 84 (A): 1.563 0.046 ----- 0.436 0.384 0.683 RESID 85 (A): -0.601 0.133 ----- 0.097 0.320 0.230 RESID 86 (K): -2.130 -0.155 ----- 1.346 0.631 0.694 RESID 87 (S): -1.858 0.159 ----- -0.474 -0.066 0.174 RESID 88 (K): -0.648 0.343 ----- -1.715 -0.545 0.155 RESID 89 (L): -1.970 0.151 ----- 0.345 0.582 0.370 RESID 90 (N): 0.286 0.066 ----- 0.202 0.209 0.346 RESID 91 (D): 1.015 0.035 ----- -0.323 -0.402 0.580 RESID 92 (A): 0.669 0.011 ----- 0.515 -0.133 0.781 RESID 93 (V): -1.503 -0.004 ----- 0.215 0.898 0.257 RESID 94 (E): 1.479 0.111 ----- 0.121 0.109 0.409 RESID 95 (Y): 0.971 0.096 ----- -0.574 0.007 0.805 RESID 96 (V): -1.574 -0.070 ----- -0.320 0.347 0.188 RESID 97 (S): -0.862 -0.050 ----- 0.203 0.956 -0.169 RESID 98 (G): -0.951 ----- ----- 0.156 ----- 0.435 RESID 99 (R): -1.431 0.020 ----- -0.260 -0.042 0.116 RESID 100 (V): -2.112 0.222 ----- -1.668 0.542 0.496 RESID 101 (H): 0.349 0.438 ----- -1.827 0.626 0.280 RESID 102 (G): 2.398 ----- ----- -1.063 ----- 0.389 RESID 103 (E): -0.081 -0.155 ----- 6.041 2.567 0.118 RESID 104 (E): 2.052 -0.281 ----- 0.198 -1.460 0.557 RESID 105 (D): 2.939 -0.372 ----- 3.735 -0.384 -0.439 RESID 106 (P): ----- -0.011 ----- 1.313 -0.370 ----- RESID 107 (T): -2.033 -0.071 ----- 0.800 0.190 0.015 RESID 108 (K): -0.215 0.525 ----- -1.216 0.117 -0.943 DATA CS_STAT_INFO N RMS: 2.261 ppm Count: 100 Average Difference: -0.415 +/- 2.234 ppm DATA CS_STAT_INFO HA RMS: 0.245 ppm Count: 118 Average Difference: 0.046 +/- 0.241 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.495 ppm Count: 98 Average Difference: -0.211 +/- 1.488 ppm DATA CS_STAT_INFO CB RMS: 1.635 ppm Count: 86 Average Difference: 0.288 +/- 1.619 ppm DATA CS_STAT_INFO HN RMS: 0.369 ppm Count: 103 Average Difference: -0.010 +/- 0.370 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 3 (D): HA 4.610 4.610 5.376 -0.766 RESID 3 (D): H 8.330 8.330 8.961 -0.631 RESID 4 (A): N 124.218 124.218 122.009 2.209 RESID 4 (A): HA 4.260 4.260 4.654 -0.394 RESID 4 (A): CA 53.000 53.000 51.971 1.029 RESID 4 (A): CB 18.965 18.965 19.888 -0.923 RESID 4 (A): H 8.180 8.180 8.412 -0.232 RESID 5 (G): N 107.349 107.349 106.549 0.800 RESID 5 (G): CA 45.100 45.100 45.336 -0.236 RESID 5 (G): H 8.344 8.344 8.068 0.276 RESID 6 (R): N 119.351 119.351 119.998 -0.647 RESID 6 (R): HA 4.270 4.270 4.894 -0.624 RESID 6 (R): H 7.971 7.971 8.753 -0.782 RESID 7 (K): N 122.700 122.700 120.473 2.227 RESID 7 (K): HA 4.280 4.280 5.190 -0.910 RESID 7 (K): CA 56.400 56.400 55.802 0.598 RESID 7 (K): CB 32.900 32.900 35.349 -2.449 RESID 7 (K): H 8.034 8.034 9.072 -1.038 RESID 8 (G): H 8.340 8.340 8.691 -0.351 RESID 9 (F): N 122.017 122.017 119.475 2.542 RESID 9 (F): HA 4.620 4.620 5.487 -0.867 RESID 9 (F): CA 56.000 56.000 57.099 -1.099 RESID 9 (F): CB 39.950 39.950 40.706 -0.756 RESID 9 (F): H 8.093 8.093 8.926 -0.833 RESID 10 (G): N 120.389 120.389 109.013 11.376 RESID 10 (G): CA 45.554 45.554 44.455 1.099 RESID 10 (G): H 7.996 7.996 9.206 -1.210 RESID 11 (E): N 120.847 120.847 119.598 1.249 RESID 11 (E): HA 4.260 4.260 4.708 -0.448 RESID 11 (E): CA 57.061 57.061 56.092 0.969 RESID 11 (E): CB 30.200 30.200 30.936 -0.736 RESID 11 (E): H 8.168 8.168 8.472 -0.304 RESID 12 (K): N 121.524 121.524 120.581 0.943 RESID 12 (K): HA 4.280 4.280 4.355 -0.075 RESID 12 (K): CA 56.552 56.552 56.477 0.075 RESID 12 (K): CB 32.800 32.800 33.452 -0.652 RESID 12 (K): H 8.273 8.273 8.335 -0.062 RESID 13 (A): N 124.765 124.765 125.665 -0.900 RESID 13 (A): HA 4.260 4.260 4.239 0.021 RESID 13 (A): CA 53.056 53.056 52.422 0.634 RESID 13 (A): CB 18.900 18.900 18.619 0.281 RESID 13 (A): H 8.288 8.288 8.229 0.059 RESID 14 (S): N 114.047 114.047 116.660 -2.613 RESID 14 (S): HA 4.342 4.342 4.746 -0.404 RESID 14 (S): CA 58.918 58.918 57.847 1.071 RESID 14 (S): CB 63.539 63.539 64.620 -1.081 RESID 14 (S): H 8.145 8.145 8.346 -0.201 RESID 15 (E): N 122.145 122.145 120.453 1.692 RESID 15 (E): HA 4.260 4.260 4.999 -0.739 RESID 15 (E): CA 48.017 48.017 55.752 -7.735 RESID 15 (E): CB 30.341 30.341 31.689 -1.348 RESID 15 (E): H 8.223 8.223 8.771 -0.548 RESID 16 (A): N 123.491 123.491 123.237 0.254 RESID 16 (A): HA 4.284 4.284 4.973 -0.689 RESID 16 (A): CA 52.500 52.500 51.626 0.874 RESID 16 (A): CB 19.200 19.200 20.916 -1.716 RESID 16 (A): H 8.033 8.033 8.431 -0.398 RESID 17 (L): N 120.066 120.066 120.259 -0.193 RESID 17 (L): HA 4.334 4.334 4.642 -0.308 RESID 17 (L): CA 54.900 54.900 55.703 -0.803 RESID 17 (L): CB 42.300 42.300 42.636 -0.336 RESID 17 (L): H 7.901 7.901 8.672 -0.771 RESID 18 (K): N 122.658 122.658 122.015 0.643 RESID 18 (K): HA 4.280 4.280 4.621 -0.341 RESID 18 (K): CA 54.000 54.000 54.772 -0.772 RESID 18 (K): CB 32.637 32.637 33.451 -0.814 RESID 18 (K): H 8.081 8.081 7.879 0.202 RESID 19 (P): HA 4.427 4.427 4.530 -0.103 RESID 19 (P): CA 63.300 63.300 63.095 0.205 RESID 19 (P): CB 31.900 31.900 32.105 -0.205 RESID 20 (D): N 119.912 119.912 120.643 -0.731 RESID 20 (D): HA 4.571 4.571 4.419 0.152 RESID 20 (D): CA 54.500 54.500 54.989 -0.489 RESID 20 (D): CB 40.900 40.900 41.386 -0.486 RESID 20 (D): H 8.398 8.398 8.216 0.182 RESID 21 (S): N 115.552 115.552 112.798 2.754 RESID 21 (S): HA 4.513 4.513 4.442 0.071 RESID 21 (S): CA 58.726 58.726 57.459 1.266 RESID 21 (S): CB 63.709 63.709 64.991 -1.282 RESID 21 (S): H 8.113 8.113 8.245 -0.132 RESID 22 (Q): N 119.920 119.920 119.897 0.023 RESID 22 (Q): HA 4.280 4.280 4.669 -0.389 RESID 22 (Q): H 8.224 8.224 8.486 -0.262 RESID 23 (K): N 121.734 121.734 120.570 1.164 RESID 23 (K): HA 4.280 4.280 4.326 -0.046 RESID 23 (K): CA 56.173 56.173 56.494 -0.321 RESID 23 (K): CB 30.593 30.593 32.596 -2.003 RESID 23 (K): H 8.415 8.415 8.710 -0.295 RESID 24 (S): N 126.408 126.408 113.791 12.617 RESID 24 (S): HA 4.510 4.510 4.090 0.420 RESID 24 (S): CA 57.341 57.341 59.049 -1.708 RESID 24 (S): CB 63.800 63.800 63.332 0.468 RESID 24 (S): H 7.595 7.595 7.913 -0.318 RESID 25 (Y): N 120.790 120.790 119.914 0.876 RESID 25 (Y): HA 4.456 4.456 4.931 -0.475 RESID 25 (Y): CA 59.736 59.736 58.394 1.342 RESID 25 (Y): CB 38.069 38.069 39.625 -1.556 RESID 25 (Y): H 8.370 8.370 8.739 -0.369 RESID 26 (A): N 122.684 122.684 122.253 0.431 RESID 26 (A): HA 4.164 4.164 4.602 -0.438 RESID 26 (A): CA 54.000 54.000 53.646 0.354 RESID 26 (A): CB 18.900 18.900 20.315 -1.415 RESID 26 (A): H 8.405 8.405 8.838 -0.433 RESID 27 (E): N 118.504 118.504 117.054 1.450 RESID 27 (E): HA 4.116 4.116 4.324 -0.208 RESID 27 (E): CA 58.000 58.000 56.309 1.691 RESID 27 (E): CB 30.000 30.000 30.573 -0.573 RESID 27 (E): H 7.988 7.988 8.538 -0.550 RESID 28 (Q): N 119.735 119.735 117.774 1.961 RESID 28 (Q): HA 4.224 4.224 4.177 0.047 RESID 28 (Q): CA 57.600 57.600 56.327 1.273 RESID 28 (Q): CB 29.400 29.400 28.164 1.236 RESID 28 (Q): H 8.282 8.282 8.247 0.035 RESID 29 (G): N 108.734 108.734 107.605 1.129 RESID 29 (G): CA 46.400 46.400 45.303 1.097 RESID 29 (G): H 8.645 8.645 8.378 0.267 RESID 30 (K): N 120.800 120.800 118.760 2.040 RESID 30 (K): HA 4.280 4.280 3.767 0.513 RESID 30 (K): CA 57.992 57.992 57.609 0.383 RESID 30 (K): CB 29.800 29.800 31.086 -1.286 RESID 30 (K): H 8.140 8.140 8.256 -0.116 RESID 31 (E): N 119.994 119.994 117.023 2.971 RESID 31 (E): HA 4.260 4.260 3.994 0.266 RESID 31 (E): CA 59.400 59.400 57.455 1.945 RESID 31 (E): CB 32.521 32.521 29.628 2.893 RESID 31 (E): H 8.039 8.039 8.079 -0.040 RESID 32 (Y): N 119.254 119.254 117.490 1.764 RESID 32 (Y): HA 4.630 4.630 4.712 -0.082 RESID 32 (Y): CA 58.020 58.020 57.810 0.210 RESID 32 (Y): CB 39.160 39.160 40.700 -1.540 RESID 32 (Y): H 7.994 7.994 8.118 -0.124 RESID 33 (I): N 121.600 121.600 120.665 0.935 RESID 33 (I): HA 4.024 4.024 4.537 -0.513 RESID 33 (I): CA 62.100 62.100 60.870 1.230 RESID 33 (I): CB 38.300 38.300 40.386 -2.086 RESID 33 (I): H 8.260 8.260 8.562 -0.302 RESID 34 (T): N 115.849 115.849 118.420 -2.571 RESID 34 (T): HA 4.480 4.480 4.316 0.164 RESID 34 (T): CA 63.600 63.600 62.649 0.951 RESID 34 (T): CB 69.300 69.300 69.369 -0.069 RESID 34 (T): H 8.082 8.082 8.324 -0.242 RESID 35 (D): N 122.190 122.190 120.866 1.324 RESID 35 (D): HA 4.554 4.554 4.952 -0.398 RESID 35 (D): CA 55.400 55.400 53.650 1.750 RESID 35 (D): CB 41.500 41.500 43.612 -2.112 RESID 35 (D): H 8.102 8.102 8.684 -0.582 RESID 36 (K): N 119.451 119.451 120.025 -0.574 RESID 36 (K): HA 4.210 4.210 4.589 -0.379 RESID 36 (K): CA 56.500 56.500 55.649 0.851 RESID 36 (K): CB 32.500 32.500 33.770 -1.270 RESID 36 (K): H 7.983 7.983 8.289 -0.306 RESID 37 (A): N 123.038 123.038 122.975 0.063 RESID 37 (A): HA 4.181 4.181 4.523 -0.342 RESID 37 (A): CA 53.600 53.600 51.680 1.920 RESID 37 (A): CB 18.800 18.800 20.330 -1.530 RESID 37 (A): H 8.241 8.241 8.253 -0.012 RESID 38 (D): N 118.323 118.323 118.573 -0.250 RESID 38 (D): HA 4.504 4.504 5.020 -0.516 RESID 38 (D): CA 55.100 55.100 53.818 1.282 RESID 38 (D): CB 41.000 41.000 43.194 -2.194 RESID 38 (D): H 8.144 8.144 8.207 -0.063 RESID 39 (K): N 120.011 120.011 120.367 -0.356 RESID 39 (K): HA 4.275 4.275 5.026 -0.751 RESID 39 (K): CA 56.900 56.900 55.525 1.375 RESID 39 (K): CB 32.754 32.754 34.758 -2.004 RESID 39 (K): H 7.960 7.960 8.243 -0.283 RESID 40 (V): N 119.113 119.113 119.558 -0.445 RESID 40 (V): HA 4.044 4.044 4.802 -0.758 RESID 40 (V): CA 62.900 62.900 61.803 1.097 RESID 40 (V): CB 32.500 32.500 34.300 -1.800 RESID 40 (V): H 7.948 7.948 8.832 -0.884 RESID 41 (A): N 125.220 125.220 125.626 -0.406 RESID 41 (A): HA 4.294 4.294 5.392 -1.098 RESID 41 (A): CA 52.900 52.900 51.377 1.523 RESID 41 (A): CB 19.100 19.100 21.649 -2.549 RESID 41 (A): H 8.168 8.168 9.051 -0.883 RESID 42 (G): N 107.007 107.007 107.716 -0.709 RESID 42 (G): CA 45.400 45.400 44.812 0.588 RESID 42 (G): H 8.130 8.130 8.955 -0.825 RESID 43 (K): N 122.310 122.310 120.151 2.159 RESID 43 (K): HA 4.371 4.371 4.920 -0.549 RESID 43 (K): CA 56.000 56.000 55.437 0.563 RESID 43 (K): CB 33.000 33.000 34.913 -1.913 RESID 43 (K): H 8.253 8.253 8.762 -0.509 RESID 44 (V): N 120.734 120.734 117.782 2.952 RESID 44 (V): HA 4.140 4.140 4.726 -0.586 RESID 44 (V): CA 62.000 62.000 61.544 0.456 RESID 44 (V): CB 32.700 32.700 34.209 -1.509 RESID 44 (V): H 8.026 8.026 8.721 -0.695 RESID 45 (Q): N 124.893 124.893 119.712 5.181 RESID 45 (Q): HA 4.280 4.280 4.833 -0.553 RESID 45 (Q): CA 53.400 53.400 54.332 -0.932 RESID 45 (Q): CB 29.000 29.000 31.434 -2.434 RESID 45 (Q): H 8.385 8.385 8.894 -0.509 RESID 46 (P): HA 4.171 4.171 4.455 -0.284 RESID 46 (P): CA 61.800 61.800 63.005 -1.205 RESID 46 (P): CB 32.929 32.929 32.675 0.254 RESID 47 (E): N 123.526 123.526 118.155 5.371 RESID 47 (E): HA 4.260 4.260 4.247 0.013 RESID 47 (E): CA 56.200 56.200 56.406 -0.206 RESID 47 (E): CB 30.700 30.700 30.375 0.325 RESID 47 (E): H 8.039 8.039 8.369 -0.330 RESID 48 (D): N 122.131 122.131 121.852 0.279 RESID 48 (D): HA 4.598 4.598 4.537 0.061 RESID 48 (D): CA 56.330 56.330 54.581 1.749 RESID 48 (D): CB 30.700 30.700 40.590 -9.890 RESID 48 (D): H 8.402 8.402 8.463 -0.061 RESID 49 (N): N 121.154 121.154 120.563 0.591 RESID 49 (N): HA 4.700 4.700 4.802 -0.102 RESID 49 (N): CA 51.600 51.600 52.718 -1.117 RESID 49 (N): CB 41.573 41.573 40.896 0.677 RESID 49 (N): H 8.338 8.338 8.313 0.025 RESID 50 (K): N 120.660 120.660 119.786 0.874 RESID 50 (K): HA 4.299 4.299 4.874 -0.575 RESID 50 (K): H 8.247 8.247 8.822 -0.575 RESID 51 (G): N 108.915 108.915 109.562 -0.647 RESID 51 (G): CA 45.400 45.400 44.742 0.658 RESID 51 (G): H 8.320 8.320 8.546 -0.226 RESID 52 (V): N 118.906 118.906 120.917 -2.011 RESID 52 (V): HA 4.046 4.046 4.803 -0.757 RESID 52 (V): CA 62.400 62.400 61.361 1.039 RESID 52 (V): CB 32.500 32.500 33.968 -1.468 RESID 52 (V): H 7.836 7.836 8.505 -0.669 RESID 53 (F): N 123.002 123.002 124.385 -1.383 RESID 53 (F): HA 4.648 4.648 4.755 -0.107 RESID 53 (F): CA 57.600 57.600 58.838 -1.238 RESID 53 (F): CB 39.400 39.400 40.304 -0.904 RESID 53 (F): H 8.284 8.284 8.930 -0.646 RESID 54 (Q): N 122.278 122.278 120.161 2.117 RESID 54 (Q): HA 4.313 4.313 4.454 -0.141 RESID 54 (Q): CA 55.800 55.800 55.834 -0.034 RESID 54 (Q): CB 29.500 29.500 29.643 -0.143 RESID 54 (Q): H 8.223 8.223 9.044 -0.821 RESID 55 (G): N 109.285 109.285 109.786 -0.501 RESID 55 (G): CA 45.200 45.200 44.446 0.754 RESID 55 (G): H 7.900 7.900 7.922 -0.022 RESID 56 (V): H 7.898 7.898 8.301 -0.403 RESID 57 (H): N 120.411 120.411 123.198 -2.787 RESID 57 (H): HA 4.249 4.249 5.005 -0.756 RESID 57 (H): H 8.529 8.529 8.871 -0.342 RESID 58 (D): N 120.960 120.960 119.840 1.120 RESID 58 (D): HA 4.610 4.610 5.133 -0.523 RESID 58 (D): H 8.234 8.234 8.785 -0.551 RESID 59 (S): N 116.391 116.391 115.431 0.960 RESID 59 (S): HA 4.398 4.398 5.186 -0.788 RESID 59 (S): CA 58.500 58.500 57.899 0.601 RESID 59 (S): CB 63.700 63.700 64.709 -1.009 RESID 59 (S): H 8.248 8.248 8.688 -0.441 RESID 60 (A): N 125.620 125.620 123.499 2.121 RESID 60 (A): HA 4.308 4.308 5.093 -0.785 RESID 60 (A): CA 52.800 52.800 51.742 1.058 RESID 60 (A): CB 19.161 19.161 21.296 -2.135 RESID 60 (A): H 8.290 8.290 8.744 -0.454 RESID 61 (E): N 119.550 119.550 117.923 1.627 RESID 61 (E): HA 4.251 4.251 4.594 -0.343 RESID 61 (E): CA 56.600 56.600 55.887 0.713 RESID 61 (E): CB 30.100 30.100 30.595 -0.495 RESID 61 (E): H 8.206 8.206 8.255 -0.049 RESID 62 (K): N 122.003 122.003 119.333 2.670 RESID 62 (K): HA 4.300 4.300 5.016 -0.716 RESID 62 (K): CA 56.800 56.800 56.075 0.725 RESID 62 (K): CB 32.900 32.900 35.189 -2.289 RESID 62 (K): H 8.157 8.157 9.040 -0.883 RESID 63 (G): N 109.728 109.728 109.873 -0.145 RESID 63 (G): CA 45.300 45.300 44.630 0.670 RESID 63 (G): H 8.371 8.371 8.693 -0.322 RESID 64 (K): N 120.537 120.537 119.346 1.191 RESID 64 (K): HA 4.340 4.340 4.384 -0.044 RESID 64 (K): CA 56.200 56.200 55.489 0.711 RESID 64 (K): CB 33.000 33.000 33.851 -0.851 RESID 64 (K): H 8.078 8.078 8.498 -0.420 RESID 65 (D): N 120.981 120.981 120.356 0.625 RESID 65 (D): HA 4.590 4.590 4.506 0.084 RESID 65 (D): CA 54.300 54.300 54.660 -0.360 RESID 65 (D): CB 41.200 41.200 41.196 0.004 RESID 65 (D): H 8.336 8.336 8.250 0.086 RESID 66 (N): N 119.056 119.056 118.302 0.754 RESID 66 (N): HA 4.691 4.691 4.817 -0.126 RESID 66 (N): CA 53.200 53.200 53.153 0.047 RESID 66 (N): CB 39.000 39.000 39.570 -0.570 RESID 66 (N): H 8.280 8.280 8.559 -0.279 RESID 67 (A): N 124.164 124.164 123.132 1.032 RESID 67 (A): HA 4.313 4.313 4.563 -0.250 RESID 67 (A): CA 52.724 52.724 51.786 0.938 RESID 67 (A): CB 19.171 19.171 20.666 -1.495 RESID 67 (A): H 8.248 8.248 8.194 0.054 RESID 68 (E): N 119.599 119.599 118.438 1.161 RESID 68 (E): HA 4.282 4.282 4.552 -0.270 RESID 68 (E): CA 56.812 56.812 56.335 0.477 RESID 68 (E): CB 30.126 30.126 31.697 -1.571 RESID 68 (E): H 8.295 8.295 8.308 -0.013 RESID 69 (G): N 109.616 109.616 110.500 -0.884 RESID 69 (G): CA 45.440 45.440 44.693 0.747 RESID 69 (G): H 8.348 8.348 8.468 -0.120 RESID 70 (Q): N 119.476 119.476 119.417 0.059 RESID 70 (Q): HA 4.388 4.388 4.109 0.279 RESID 70 (Q): CA 55.860 55.860 55.955 -0.095 RESID 70 (Q): CB 29.500 29.500 28.721 0.778 RESID 70 (Q): H 8.200 8.200 8.538 -0.338 RESID 71 (G): N 109.928 109.928 110.548 -0.620 RESID 71 (G): CA 45.360 45.360 45.012 0.348 RESID 71 (G): H 8.438 8.438 8.354 0.084 RESID 72 (E): N 120.438 120.438 120.294 0.144 RESID 72 (E): HA 4.398 4.398 4.443 -0.045 RESID 72 (E): CA 56.400 56.400 55.424 0.976 RESID 72 (E): CB 30.700 30.700 30.192 0.508 RESID 72 (E): H 8.296 8.296 7.945 0.351 RESID 73 (S): N 117.699 117.699 115.251 2.448 RESID 73 (S): HA 4.601 4.601 4.249 0.352 RESID 73 (S): CA 58.011 58.011 61.388 -3.377 RESID 73 (S): CB 64.816 64.816 63.137 1.679 RESID 73 (S): H 8.666 8.666 8.404 0.262 RESID 74 (L): N 125.422 125.422 121.477 3.945 RESID 74 (L): HA 4.241 4.241 4.202 0.039 RESID 74 (L): CA 57.723 57.723 56.681 1.042 RESID 74 (L): CB 42.155 42.155 40.988 1.167 RESID 74 (L): H 8.899 8.899 8.137 0.762 RESID 75 (A): N 120.685 120.685 121.442 -0.757 RESID 75 (A): HA 4.021 4.021 3.983 0.038 RESID 75 (A): CA 54.800 54.800 54.882 -0.082 RESID 75 (A): CB 18.600 18.600 18.235 0.365 RESID 75 (A): H 8.389 8.389 8.133 0.256 RESID 76 (D): N 117.754 117.754 118.725 -0.971 RESID 76 (D): HA 4.434 4.434 4.261 0.173 RESID 76 (D): CA 56.700 56.700 57.321 -0.621 RESID 76 (D): CB 40.683 40.683 40.548 0.135 RESID 76 (D): H 7.777 7.777 7.928 -0.151 RESID 77 (Q): N 119.402 119.402 117.899 1.503 RESID 77 (Q): HA 4.221 4.221 4.018 0.203 RESID 77 (Q): CA 57.844 57.844 58.573 -0.729 RESID 77 (Q): CB 29.602 29.602 28.486 1.116 RESID 77 (Q): H 8.038 8.038 7.904 0.134 RESID 78 (A): N 121.376 121.376 122.639 -1.263 RESID 78 (A): HA 4.171 4.171 4.168 0.003 RESID 78 (A): CA 54.550 54.550 54.650 -0.100 RESID 78 (A): CB 18.854 18.854 18.176 0.678 RESID 78 (A): H 8.427 8.427 7.412 1.015 RESID 79 (R): N 117.905 117.905 118.161 -0.256 RESID 79 (R): HA 4.018 4.018 4.041 -0.023 RESID 79 (R): CA 59.293 59.293 58.835 0.458 RESID 79 (R): CB 30.159 30.159 29.587 0.573 RESID 79 (R): H 8.031 8.031 8.266 -0.235 RESID 80 (D): N 120.290 120.290 119.866 0.424 RESID 80 (D): HA 4.561 4.561 4.462 0.099 RESID 80 (D): CA 56.276 56.276 57.660 -1.384 RESID 80 (D): CB 40.500 40.500 41.011 -0.511 RESID 80 (D): H 8.126 8.126 8.117 0.009 RESID 81 (Y): N 120.191 120.191 120.097 0.094 RESID 81 (Y): HA 4.340 4.340 4.306 0.034 RESID 81 (Y): CA 61.119 61.119 60.773 0.346 RESID 81 (Y): CB 38.500 38.500 38.700 -0.201 RESID 81 (Y): H 8.250 8.250 7.622 0.628 RESID 82 (M): N 117.996 117.996 118.876 -0.880 RESID 82 (M): HA 4.222 4.222 3.970 0.252 RESID 82 (M): CA 58.618 58.618 59.749 -1.131 RESID 82 (M): CB 32.875 32.875 32.278 0.597 RESID 82 (M): H 8.354 8.354 8.509 -0.155 RESID 83 (G): N 106.902 106.902 104.637 2.265 RESID 83 (G): CA 47.200 47.200 47.192 0.008 RESID 83 (G): H 8.365 8.365 7.819 0.546 RESID 84 (A): N 124.830 124.830 123.266 1.564 RESID 84 (A): HA 4.318 4.318 4.272 0.046 RESID 84 (A): CA 54.278 54.278 53.842 0.436 RESID 84 (A): CB 18.569 18.569 18.176 0.393 RESID 84 (A): H 7.950 7.950 7.263 0.687 RESID 85 (A): N 120.542 120.542 121.136 -0.594 RESID 85 (A): HA 4.037 4.037 3.919 0.118 RESID 85 (A): CA 54.979 54.979 54.892 0.087 RESID 85 (A): CB 18.500 18.500 18.201 0.298 RESID 85 (A): H 8.274 8.274 8.055 0.219 RESID 86 (K): N 116.920 116.920 118.958 -2.038 RESID 86 (K): HA 3.887 3.887 4.031 -0.144 RESID 86 (K): CA 60.060 60.060 58.736 1.324 RESID 86 (K): CB 32.300 32.300 31.644 0.656 RESID 86 (K): H 8.265 8.265 7.595 0.670 RESID 87 (S): N 113.664 113.664 115.335 -1.671 RESID 87 (S): HA 4.312 4.312 4.141 0.171 RESID 87 (S): CA 61.330 61.330 61.397 -0.067 RESID 87 (S): CB 62.900 62.900 62.923 -0.023 RESID 87 (S): H 7.926 7.926 7.738 0.188 RESID 88 (K): N 120.310 120.310 120.872 -0.562 RESID 88 (K): HA 4.386 4.386 4.043 0.343 RESID 88 (K): CA 57.344 57.344 59.106 -1.762 RESID 88 (K): CB 31.800 31.800 32.347 -0.548 RESID 88 (K): H 7.859 7.859 7.698 0.161 RESID 89 (L): N 119.648 119.648 121.687 -2.039 RESID 89 (L): HA 4.101 4.101 3.952 0.149 RESID 89 (L): CA 58.067 58.067 57.781 0.286 RESID 89 (L): CB 41.500 41.500 40.884 0.616 RESID 89 (L): H 8.158 8.158 7.818 0.340 RESID 90 (N): N 117.422 117.422 117.046 0.376 RESID 90 (N): HA 4.398 4.398 4.367 0.031 RESID 90 (N): CA 57.059 57.059 56.431 0.628 RESID 90 (N): CB 38.500 38.500 37.959 0.541 RESID 90 (N): H 8.240 8.240 7.931 0.309 RESID 91 (D): N 119.945 119.945 118.638 1.307 RESID 91 (D): HA 4.441 4.441 4.414 0.027 RESID 91 (D): CA 57.344 57.344 57.703 -0.359 RESID 91 (D): CB 40.300 40.300 40.690 -0.390 RESID 91 (D): H 8.111 8.111 7.568 0.543 RESID 92 (A): N 123.226 123.226 122.440 0.786 RESID 92 (A): HA 4.174 4.174 4.166 0.008 RESID 92 (A): CA 55.373 55.373 54.786 0.587 RESID 92 (A): CB 18.300 18.300 18.470 -0.170 RESID 92 (A): H 8.240 8.240 7.456 0.784 RESID 93 (V): N 117.940 117.940 119.195 -1.255 RESID 93 (V): HA 3.599 3.599 3.489 0.110 RESID 93 (V): CA 66.893 66.893 67.097 -0.204 RESID 93 (V): CB 31.613 31.613 31.531 0.082 RESID 93 (V): H 8.410 8.410 8.172 0.238 RESID 94 (E): N 120.610 120.610 119.327 1.283 RESID 94 (E): HA 4.050 4.050 3.934 0.116 RESID 94 (E): CA 59.600 59.600 59.638 -0.038 RESID 94 (E): CB 29.600 29.600 29.479 0.121 RESID 94 (E): H 8.289 8.289 7.912 0.377 RESID 95 (Y): N 120.241 120.241 118.661 1.580 RESID 95 (Y): HA 4.270 4.270 4.211 0.059 RESID 95 (Y): CA 61.300 61.300 61.753 -0.453 RESID 95 (Y): CB 38.700 38.700 38.679 0.021 RESID 95 (Y): H 8.186 8.186 7.418 0.768 RESID 96 (V): N 116.942 116.942 118.552 -1.610 RESID 96 (V): HA 3.546 3.546 3.587 -0.041 RESID 96 (V): CA 66.070 66.070 66.270 -0.200 RESID 96 (V): CB 31.745 31.745 31.428 0.317 RESID 96 (V): H 8.394 8.394 8.178 0.216 RESID 97 (S): N 113.924 113.924 115.142 -1.218 RESID 97 (S): HA 4.145 4.145 4.257 -0.112 RESID 97 (S): CA 61.393 61.393 61.526 -0.133 RESID 97 (S): CB 63.415 63.415 62.772 0.643 RESID 97 (S): H 8.433 8.433 8.641 -0.208 RESID 98 (G): N 107.509 107.509 108.469 -0.960 RESID 98 (G): CA 46.298 46.298 46.190 0.108 RESID 98 (G): H 7.899 7.899 7.525 0.374 RESID 99 (R): N 119.471 119.471 120.653 -1.182 RESID 99 (R): HA 4.268 4.268 4.255 0.013 RESID 99 (R): CA 56.527 56.527 56.856 -0.329 RESID 99 (R): CB 30.300 30.300 30.132 0.168 RESID 99 (R): H 7.696 7.696 7.590 0.106 RESID 100 (V): N 117.316 117.316 118.670 -1.354 RESID 100 (V): HA 3.960 3.960 3.710 0.250 RESID 100 (V): CA 63.400 63.400 64.061 -0.661 RESID 100 (V): CB 32.320 32.320 31.922 0.398 RESID 100 (V): H 7.906 7.906 7.550 0.356 RESID 101 (H): N 119.155 119.155 116.791 2.364 RESID 101 (H): HA 4.701 4.701 4.036 0.665 RESID 101 (H): CA 56.200 56.200 57.097 -0.897 RESID 101 (H): CB 30.048 30.048 28.643 1.405 RESID 101 (H): H 8.130 8.130 7.645 0.485 RESID 102 (G): N 109.145 109.145 109.708 -0.563 RESID 102 (G): CA 45.333 45.333 45.643 -0.310 RESID 102 (G): H 8.086 8.086 8.434 -0.348 RESID 103 (E): N 119.345 119.345 120.385 -1.040 RESID 103 (E): HA 4.330 4.330 4.262 0.068 RESID 103 (E): CA 62.300 62.300 54.714 7.586 RESID 103 (E): CB 32.754 32.754 31.532 1.222 RESID 103 (E): H 7.932 7.932 8.374 -0.442 RESID 104 (E): N 122.105 122.105 121.576 0.529 RESID 104 (E): HA 4.272 4.272 4.210 0.062 RESID 104 (E): CA 56.232 56.232 57.504 -1.272 RESID 104 (E): CB 30.500 30.500 29.334 1.166 RESID 104 (E): H 8.325 8.325 8.421 -0.096 RESID 105 (D): N 124.188 124.188 124.629 -0.441 RESID 105 (D): HA 4.610 4.610 4.962 -0.352 RESID 105 (D): CA 54.520 54.520 52.108 2.412 RESID 105 (D): CB 40.700 40.700 40.299 0.401 RESID 105 (D): H 8.077 8.077 8.077 -0.000 RESID 106 (P): HA 4.484 4.484 4.960 -0.476 RESID 106 (P): CA 63.824 63.824 63.081 0.743 RESID 106 (P): CB 32.200 32.200 32.097 0.103 RESID 107 (T): N 111.950 111.950 113.003 -1.053 RESID 107 (T): HA 4.273 4.273 4.320 -0.047 RESID 107 (T): CA 62.700 62.700 62.211 0.489 RESID 107 (T): CB 69.400 69.400 69.509 -0.109 RESID 107 (T): H 8.339 8.339 8.067 0.272 RESID 108 (K): N 123.349 123.349 124.776 -1.427 RESID 108 (K): HA 4.357 4.357 4.013 0.344 RESID 108 (K): CA 56.000 56.000 56.998 -0.999 RESID 108 (K): CB 32.800 32.800 32.378 0.422 RESID 108 (K): H 7.727 7.727 8.708 -0.981 N HA C CA CB H RESID 4 (A): 2.209 -0.394 ----- 1.029 -0.923 -0.232 RESID 5 (G): 0.800 ----- ----- -0.236 ----- 0.276 RESID 6 (R): -0.647 -0.624 ----- ----- ----- -0.782 RESID 7 (K): 2.227 -0.910 ----- 0.598 -2.449 -1.038 RESID 8 (G): ----- ----- ----- ----- ----- -0.351 RESID 9 (F): 2.542 -0.867 ----- -1.099 -0.756 -0.833 RESID 10 (G): 11.376 ----- ----- 1.099 ----- -1.210 RESID 11 (E): 1.249 -0.448 ----- 0.969 -0.736 -0.304 RESID 12 (K): 0.943 -0.075 ----- 0.075 -0.652 -0.062 RESID 13 (A): -0.900 0.021 ----- 0.634 0.281 0.059 RESID 14 (S): -2.613 -0.404 ----- 1.071 -1.081 -0.201 RESID 15 (E): 1.692 -0.739 ----- -7.735 -1.348 -0.548 RESID 16 (A): 0.254 -0.689 ----- 0.874 -1.716 -0.398 RESID 17 (L): -0.193 -0.308 ----- -0.803 -0.336 -0.771 RESID 18 (K): 0.643 -0.341 ----- -0.772 -0.814 0.202 RESID 19 (P): ----- -0.103 ----- 0.205 -0.205 ----- RESID 20 (D): -0.731 0.152 ----- -0.489 -0.486 0.182 RESID 21 (S): 2.754 0.071 ----- 1.266 -1.282 -0.132 RESID 22 (Q): 0.023 -0.389 ----- ----- ----- -0.262 RESID 23 (K): 1.164 -0.046 ----- -0.321 -2.003 -0.295 RESID 24 (S): 12.617 0.420 ----- -1.708 0.468 -0.318 RESID 25 (Y): 0.876 -0.475 ----- 1.342 -1.556 -0.369 RESID 26 (A): 0.431 -0.438 ----- 0.354 -1.415 -0.433 RESID 27 (E): 1.450 -0.208 ----- 1.691 -0.573 -0.550 RESID 28 (Q): 1.961 0.047 ----- 1.273 1.236 0.035 RESID 29 (G): 1.129 ----- ----- 1.097 ----- 0.267 RESID 30 (K): 2.040 0.513 ----- 0.383 -1.286 -0.116 RESID 31 (E): 2.971 0.266 ----- 1.945 2.893 -0.040 RESID 32 (Y): 1.764 -0.082 ----- 0.210 -1.540 -0.124 RESID 33 (I): 0.935 -0.513 ----- 1.230 -2.086 -0.302 RESID 34 (T): -2.571 0.164 ----- 0.951 -0.069 -0.242 RESID 35 (D): 1.324 -0.398 ----- 1.750 -2.112 -0.582 RESID 36 (K): -0.574 -0.379 ----- 0.851 -1.270 -0.306 RESID 37 (A): 0.063 -0.342 ----- 1.920 -1.530 -0.012 RESID 38 (D): -0.250 -0.516 ----- 1.282 -2.194 -0.063 RESID 39 (K): -0.356 -0.751 ----- 1.375 -2.004 -0.283 RESID 40 (V): -0.445 -0.758 ----- 1.097 -1.800 -0.884 RESID 41 (A): -0.406 -1.098 ----- 1.523 -2.549 -0.883 RESID 42 (G): -0.709 ----- ----- 0.588 ----- -0.825 RESID 43 (K): 2.159 -0.549 ----- 0.563 -1.913 -0.509 RESID 44 (V): 2.952 -0.586 ----- 0.456 -1.509 -0.695 RESID 45 (Q): 5.181 -0.553 ----- -0.932 -2.434 -0.509 RESID 46 (P): ----- -0.284 ----- -1.205 0.254 ----- RESID 47 (E): 5.371 0.013 ----- -0.206 0.325 -0.330 RESID 48 (D): 0.279 0.061 ----- 1.749 -9.890 -0.061 RESID 49 (N): 0.591 -0.102 ----- -1.117 0.677 0.025 RESID 50 (K): 0.874 -0.575 ----- ----- ----- -0.575 RESID 51 (G): -0.647 ----- ----- 0.658 ----- -0.226 RESID 52 (V): -2.011 -0.757 ----- 1.039 -1.468 -0.669 RESID 53 (F): -1.383 -0.107 ----- -1.238 -0.904 -0.646 RESID 54 (Q): 2.117 -0.141 ----- -0.034 -0.143 -0.821 RESID 55 (G): -0.501 ----- ----- 0.754 ----- -0.022 RESID 56 (V): ----- ----- ----- ----- ----- -0.403 RESID 57 (H): -2.787 -0.756 ----- ----- ----- -0.342 RESID 58 (D): 1.120 -0.523 ----- ----- ----- -0.551 RESID 59 (S): 0.960 -0.788 ----- 0.601 -1.009 -0.441 RESID 60 (A): 2.121 -0.785 ----- 1.058 -2.135 -0.454 RESID 61 (E): 1.627 -0.343 ----- 0.713 -0.495 -0.049 RESID 62 (K): 2.670 -0.716 ----- 0.725 -2.289 -0.883 RESID 63 (G): -0.145 ----- ----- 0.670 ----- -0.322 RESID 64 (K): 1.191 -0.044 ----- 0.711 -0.851 -0.420 RESID 65 (D): 0.625 0.084 ----- -0.360 0.004 0.086 RESID 66 (N): 0.754 -0.126 ----- 0.047 -0.570 -0.279 RESID 67 (A): 1.032 -0.250 ----- 0.938 -1.495 0.054 RESID 68 (E): 1.161 -0.270 ----- 0.477 -1.571 -0.013 RESID 69 (G): -0.884 ----- ----- 0.747 ----- -0.120 RESID 70 (Q): 0.059 0.279 ----- -0.095 0.778 -0.338 RESID 71 (G): -0.620 ----- ----- 0.348 ----- 0.084 RESID 72 (E): 0.144 -0.045 ----- 0.976 0.508 0.351 RESID 73 (S): 2.448 0.352 ----- -3.377 1.679 0.262 RESID 74 (L): 3.945 0.039 ----- 1.042 1.167 0.762 RESID 75 (A): -0.757 0.038 ----- -0.082 0.365 0.256 RESID 76 (D): -0.971 0.173 ----- -0.621 0.135 -0.151 RESID 77 (Q): 1.503 0.203 ----- -0.729 1.116 0.134 RESID 78 (A): -1.263 0.003 ----- -0.100 0.678 1.015 RESID 79 (R): -0.256 -0.023 ----- 0.458 0.573 -0.235 RESID 80 (D): 0.424 0.099 ----- -1.384 -0.511 0.009 RESID 81 (Y): 0.094 0.034 ----- 0.346 -0.201 0.628 RESID 82 (M): -0.880 0.252 ----- -1.131 0.597 -0.155 RESID 83 (G): 2.265 ----- ----- 0.008 ----- 0.546 RESID 84 (A): 1.564 0.046 ----- 0.436 0.393 0.687 RESID 85 (A): -0.594 0.118 ----- 0.087 0.298 0.219 RESID 86 (K): -2.038 -0.144 ----- 1.324 0.656 0.670 RESID 87 (S): -1.671 0.171 ----- -0.067 -0.023 0.188 RESID 88 (K): -0.562 0.343 ----- -1.762 -0.548 0.161 RESID 89 (L): -2.039 0.149 ----- 0.286 0.616 0.340 RESID 90 (N): 0.376 0.031 ----- 0.628 0.541 0.309 RESID 91 (D): 1.307 0.027 ----- -0.359 -0.390 0.543 RESID 92 (A): 0.786 0.008 ----- 0.587 -0.170 0.784 RESID 93 (V): -1.255 0.110 ----- -0.204 0.082 0.238 RESID 94 (E): 1.283 0.116 ----- -0.038 0.121 0.377 RESID 95 (Y): 1.580 0.059 ----- -0.453 0.021 0.768 RESID 96 (V): -1.610 -0.041 ----- -0.200 0.317 0.216 RESID 97 (S): -1.218 -0.112 ----- -0.133 0.643 -0.208 RESID 98 (G): -0.960 ----- ----- 0.108 ----- 0.374 RESID 99 (R): -1.182 0.013 ----- -0.329 0.168 0.106 RESID 100 (V): -1.354 0.250 ----- -0.661 0.398 0.356 RESID 101 (H): 2.364 0.665 ----- -0.897 1.405 0.485 RESID 102 (G): -0.563 ----- ----- -0.310 ----- -0.348 RESID 103 (E): -1.040 0.068 ----- 7.586 1.222 -0.442 RESID 104 (E): 0.529 0.062 ----- -1.272 1.166 -0.096 RESID 105 (D): -0.441 -0.352 ----- 2.412 0.401 -0.000 RESID 106 (P): ----- -0.476 ----- 0.743 0.103 ----- RESID 107 (T): -1.053 -0.047 ----- 0.489 -0.109 0.272 RESID 108 (K): -1.427 0.344 ----- -0.999 0.422 -0.981 DATA CS_STAT_INFO N RMS: 2.345 ppm Count: 100 Average Difference: -0.664 +/- 2.260 ppm DATA CS_STAT_INFO HA RMS: 0.394 ppm Count: 118 Average Difference: 0.166 +/- 0.359 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.466 ppm Count: 98 Average Difference: -0.255 +/- 1.451 ppm DATA CS_STAT_INFO CB RMS: 1.589 ppm Count: 86 Average Difference: 0.520 +/- 1.510 ppm DATA CS_STAT_INFO HN RMS: 0.468 ppm Count: 103 Average Difference: 0.139 +/- 0.449 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 3 (D): HA 4.610 4.610 5.012 -0.402 RESID 3 (D): H 8.330 8.330 8.524 -0.194 RESID 4 (A): N 124.218 124.218 125.828 -1.610 RESID 4 (A): HA 4.260 4.260 4.459 -0.199 RESID 4 (A): CA 53.000 53.000 51.821 1.179 RESID 4 (A): CB 18.965 18.965 20.371 -1.406 RESID 4 (A): H 8.180 8.180 8.333 -0.153 RESID 5 (G): N 107.349 107.349 108.878 -1.529 RESID 5 (G): CA 45.100 45.100 44.698 0.402 RESID 5 (G): H 8.344 8.344 8.215 0.129 RESID 6 (R): N 119.351 119.351 118.511 0.840 RESID 6 (R): HA 4.270 4.270 4.733 -0.463 RESID 6 (R): H 7.971 7.971 8.723 -0.752 RESID 7 (K): N 122.700 122.700 121.786 0.914 RESID 7 (K): HA 4.280 4.280 4.717 -0.437 RESID 7 (K): CA 56.400 56.400 55.928 0.472 RESID 7 (K): CB 32.900 32.900 34.537 -1.637 RESID 7 (K): H 8.034 8.034 8.932 -0.898 RESID 8 (G): H 8.340 8.340 8.616 -0.276 RESID 9 (F): N 122.017 122.017 118.948 3.069 RESID 9 (F): HA 4.620 4.620 4.908 -0.288 RESID 9 (F): CA 56.000 56.000 60.341 -4.341 RESID 9 (F): CB 39.950 39.950 39.820 0.130 RESID 9 (F): H 8.093 8.093 9.448 -1.355 RESID 10 (G): N 120.389 120.389 109.563 10.826 RESID 10 (G): CA 45.554 45.554 45.681 -0.127 RESID 10 (G): H 7.996 7.996 8.658 -0.662 RESID 11 (E): N 120.847 120.847 120.115 0.732 RESID 11 (E): HA 4.260 4.260 4.086 0.174 RESID 11 (E): CA 57.061 57.061 57.145 -0.084 RESID 11 (E): CB 30.200 30.200 29.672 0.528 RESID 11 (E): H 8.168 8.168 8.502 -0.334 RESID 12 (K): N 121.524 121.524 121.900 -0.376 RESID 12 (K): HA 4.280 4.280 4.677 -0.397 RESID 12 (K): CA 56.552 56.552 55.955 0.597 RESID 12 (K): CB 32.800 32.800 33.962 -1.162 RESID 12 (K): H 8.273 8.273 8.193 0.080 RESID 13 (A): N 124.765 124.765 126.137 -1.372 RESID 13 (A): HA 4.260 4.260 4.703 -0.443 RESID 13 (A): CA 53.056 53.056 51.940 1.116 RESID 13 (A): CB 18.900 18.900 20.433 -1.533 RESID 13 (A): H 8.288 8.288 8.345 -0.057 RESID 14 (S): N 114.047 114.047 114.008 0.039 RESID 14 (S): HA 4.342 4.342 4.499 -0.157 RESID 14 (S): CA 58.918 58.918 58.337 0.581 RESID 14 (S): CB 63.539 63.539 63.357 0.182 RESID 14 (S): H 8.145 8.145 8.910 -0.765 RESID 15 (E): N 122.145 122.145 121.825 0.320 RESID 15 (E): HA 4.260 4.260 4.796 -0.536 RESID 15 (E): CA 48.017 48.017 56.031 -8.014 RESID 15 (E): CB 30.341 30.341 30.641 -0.300 RESID 15 (E): H 8.223 8.223 8.290 -0.067 RESID 16 (A): N 123.491 123.491 124.209 -0.718 RESID 16 (A): HA 4.284 4.284 4.399 -0.115 RESID 16 (A): CA 52.500 52.500 51.510 0.990 RESID 16 (A): CB 19.200 19.200 19.895 -0.695 RESID 16 (A): H 8.033 8.033 8.351 -0.318 RESID 17 (L): N 120.066 120.066 122.762 -2.696 RESID 17 (L): HA 4.334 4.334 4.334 -0.000 RESID 17 (L): CA 54.900 54.900 55.482 -0.582 RESID 17 (L): CB 42.300 42.300 42.630 -0.330 RESID 17 (L): H 7.901 7.901 8.387 -0.486 RESID 18 (K): N 122.658 122.658 121.001 1.657 RESID 18 (K): HA 4.280 4.280 4.576 -0.296 RESID 18 (K): CA 54.000 54.000 54.528 -0.528 RESID 18 (K): CB 32.637 32.637 32.871 -0.234 RESID 18 (K): H 8.081 8.081 8.331 -0.250 RESID 19 (P): HA 4.427 4.427 4.537 -0.110 RESID 19 (P): CA 63.300 63.300 63.222 0.078 RESID 19 (P): CB 31.900 31.900 31.756 0.144 RESID 20 (D): N 119.912 119.912 123.830 -3.918 RESID 20 (D): HA 4.571 4.571 4.753 -0.182 RESID 20 (D): CA 54.500 54.500 54.111 0.389 RESID 20 (D): CB 40.900 40.900 42.094 -1.194 RESID 20 (D): H 8.398 8.398 8.510 -0.112 RESID 21 (S): N 115.552 115.552 116.208 -0.656 RESID 21 (S): HA 4.513 4.513 4.363 0.150 RESID 21 (S): CA 58.726 58.726 59.569 -0.843 RESID 21 (S): CB 63.709 63.709 63.763 -0.054 RESID 21 (S): H 8.113 8.113 8.422 -0.309 RESID 22 (Q): N 119.920 119.920 123.708 -3.788 RESID 22 (Q): HA 4.280 4.280 4.331 -0.051 RESID 22 (Q): H 8.224 8.224 8.482 -0.258 RESID 23 (K): N 121.734 121.734 118.990 2.744 RESID 23 (K): HA 4.280 4.280 4.131 0.149 RESID 23 (K): CA 56.173 56.173 57.139 -0.966 RESID 23 (K): CB 30.593 30.593 32.356 -1.763 RESID 23 (K): H 8.415 8.415 8.394 0.021 RESID 24 (S): N 126.408 126.408 114.355 12.053 RESID 24 (S): HA 4.510 4.510 4.502 0.008 RESID 24 (S): CA 57.341 57.341 57.757 -0.416 RESID 24 (S): CB 63.800 63.800 64.209 -0.409 RESID 24 (S): H 7.595 7.595 8.358 -0.763 RESID 25 (Y): N 120.790 120.790 121.701 -0.911 RESID 25 (Y): HA 4.456 4.456 5.499 -1.043 RESID 25 (Y): CA 59.736 59.736 57.263 2.473 RESID 25 (Y): CB 38.069 38.069 39.610 -1.541 RESID 25 (Y): H 8.370 8.370 8.339 0.031 RESID 26 (A): N 122.684 122.684 122.106 0.578 RESID 26 (A): HA 4.164 4.164 4.342 -0.178 RESID 26 (A): CA 54.000 54.000 52.609 1.391 RESID 26 (A): CB 18.900 18.900 19.931 -1.032 RESID 26 (A): H 8.405 8.405 8.724 -0.319 RESID 27 (E): N 118.504 118.504 118.031 0.473 RESID 27 (E): HA 4.116 4.116 3.956 0.160 RESID 27 (E): CA 58.000 58.000 58.707 -0.707 RESID 27 (E): CB 30.000 30.000 28.921 1.079 RESID 27 (E): H 7.988 7.988 8.653 -0.665 RESID 28 (Q): N 119.735 119.735 118.083 1.652 RESID 28 (Q): HA 4.224 4.224 4.057 0.167 RESID 28 (Q): CA 57.600 57.600 57.804 -0.204 RESID 28 (Q): CB 29.400 29.400 28.520 0.880 RESID 28 (Q): H 8.282 8.282 8.527 -0.245 RESID 29 (G): N 108.734 108.734 108.601 0.133 RESID 29 (G): CA 46.400 46.400 45.257 1.143 RESID 29 (G): H 8.645 8.645 8.013 0.632 RESID 30 (K): N 120.800 120.800 124.797 -3.997 RESID 30 (K): HA 4.280 4.280 4.026 0.254 RESID 30 (K): CA 57.992 57.992 56.798 1.194 RESID 30 (K): CB 29.800 29.800 32.460 -2.660 RESID 30 (K): H 8.140 8.140 8.471 -0.331 RESID 31 (E): N 119.994 119.994 118.049 1.945 RESID 31 (E): HA 4.260 4.260 4.071 0.189 RESID 31 (E): CA 59.400 59.400 56.537 2.863 RESID 31 (E): CB 32.521 32.521 28.992 3.529 RESID 31 (E): H 8.039 8.039 8.420 -0.381 RESID 32 (Y): N 119.254 119.254 120.855 -1.601 RESID 32 (Y): HA 4.630 4.630 4.597 0.033 RESID 32 (Y): CA 58.020 58.020 57.226 0.794 RESID 32 (Y): CB 39.160 39.160 38.123 1.037 RESID 32 (Y): H 7.994 7.994 8.108 -0.114 RESID 33 (I): N 121.600 121.600 119.849 1.751 RESID 33 (I): HA 4.024 4.024 3.776 0.248 RESID 33 (I): CA 62.100 62.100 61.923 0.177 RESID 33 (I): CB 38.300 38.300 37.474 0.826 RESID 33 (I): H 8.260 8.260 7.963 0.297 RESID 34 (T): N 115.849 115.849 115.611 0.238 RESID 34 (T): HA 4.480 4.480 4.635 -0.155 RESID 34 (T): CA 63.600 63.600 61.144 2.456 RESID 34 (T): CB 69.300 69.300 70.485 -1.185 RESID 34 (T): H 8.082 8.082 7.785 0.297 RESID 35 (D): N 122.190 122.190 122.127 0.063 RESID 35 (D): HA 4.554 4.554 4.788 -0.234 RESID 35 (D): CA 55.400 55.400 54.070 1.330 RESID 35 (D): CB 41.500 41.500 41.497 0.003 RESID 35 (D): H 8.102 8.102 8.371 -0.269 RESID 36 (K): N 119.451 119.451 120.110 -0.659 RESID 36 (K): HA 4.210 4.210 4.501 -0.291 RESID 36 (K): CA 56.500 56.500 55.489 1.010 RESID 36 (K): CB 32.500 32.500 34.086 -1.585 RESID 36 (K): H 7.983 7.983 8.218 -0.235 RESID 37 (A): N 123.038 123.038 124.314 -1.276 RESID 37 (A): HA 4.181 4.181 4.634 -0.453 RESID 37 (A): CA 53.600 53.600 52.391 1.210 RESID 37 (A): CB 18.800 18.800 19.568 -0.768 RESID 37 (A): H 8.241 8.241 8.598 -0.357 RESID 38 (D): N 118.323 118.323 118.512 -0.189 RESID 38 (D): HA 4.504 4.504 4.951 -0.447 RESID 38 (D): CA 55.100 55.100 53.611 1.489 RESID 38 (D): CB 41.000 41.000 42.850 -1.850 RESID 38 (D): H 8.144 8.144 8.736 -0.592 RESID 39 (K): N 120.011 120.011 119.876 0.135 RESID 39 (K): HA 4.275 4.275 4.645 -0.370 RESID 39 (K): CA 56.900 56.900 55.989 0.911 RESID 39 (K): CB 32.754 32.754 33.435 -0.681 RESID 39 (K): H 7.960 7.960 8.352 -0.392 RESID 40 (V): N 119.113 119.113 119.473 -0.360 RESID 40 (V): HA 4.044 4.044 4.194 -0.150 RESID 40 (V): CA 62.900 62.900 61.623 1.277 RESID 40 (V): CB 32.500 32.500 33.846 -1.346 RESID 40 (V): H 7.948 7.948 8.138 -0.190 RESID 41 (A): N 125.220 125.220 128.836 -3.616 RESID 41 (A): HA 4.294 4.294 4.647 -0.353 RESID 41 (A): CA 52.900 52.900 51.587 1.313 RESID 41 (A): CB 19.100 19.100 19.870 -0.770 RESID 41 (A): H 8.168 8.168 8.463 -0.295 RESID 42 (G): N 107.007 107.007 106.806 0.201 RESID 42 (G): CA 45.400 45.400 45.170 0.230 RESID 42 (G): H 8.130 8.130 8.232 -0.102 RESID 43 (K): N 122.310 122.310 125.298 -2.988 RESID 43 (K): HA 4.371 4.371 4.627 -0.256 RESID 43 (K): CA 56.000 56.000 55.811 0.189 RESID 43 (K): CB 33.000 33.000 33.555 -0.555 RESID 43 (K): H 8.253 8.253 8.439 -0.186 RESID 44 (V): N 120.734 120.734 118.904 1.830 RESID 44 (V): HA 4.140 4.140 4.482 -0.342 RESID 44 (V): CA 62.000 62.000 61.288 0.712 RESID 44 (V): CB 32.700 32.700 33.437 -0.737 RESID 44 (V): H 8.026 8.026 8.429 -0.403 RESID 45 (Q): N 124.893 124.893 123.380 1.513 RESID 45 (Q): HA 4.280 4.280 4.731 -0.451 RESID 45 (Q): CA 53.400 53.400 54.269 -0.869 RESID 45 (Q): CB 29.000 29.000 29.078 -0.078 RESID 45 (Q): H 8.385 8.385 8.543 -0.158 RESID 46 (P): HA 4.171 4.171 4.555 -0.384 RESID 46 (P): CA 61.800 61.800 62.885 -1.085 RESID 46 (P): CB 32.929 32.929 32.563 0.366 RESID 47 (E): N 123.526 123.526 121.214 2.312 RESID 47 (E): HA 4.260 4.260 4.372 -0.112 RESID 47 (E): CA 56.200 56.200 55.881 0.319 RESID 47 (E): CB 30.700 30.700 30.743 -0.043 RESID 47 (E): H 8.039 8.039 8.351 -0.312 RESID 48 (D): N 122.131 122.131 120.137 1.994 RESID 48 (D): HA 4.598 4.598 4.661 -0.063 RESID 48 (D): CA 56.330 56.330 54.424 1.906 RESID 48 (D): CB 30.700 30.700 42.099 -11.399 RESID 48 (D): H 8.402 8.402 8.447 -0.045 RESID 49 (N): N 121.154 121.154 117.960 3.194 RESID 49 (N): HA 4.700 4.700 4.798 -0.098 RESID 49 (N): CA 51.600 51.600 52.479 -0.879 RESID 49 (N): CB 41.573 41.573 40.223 1.350 RESID 49 (N): H 8.338 8.338 8.384 -0.046 RESID 50 (K): N 120.660 120.660 118.926 1.734 RESID 50 (K): HA 4.299 4.299 4.585 -0.286 RESID 50 (K): H 8.247 8.247 8.499 -0.252 RESID 51 (G): N 108.915 108.915 111.402 -2.487 RESID 51 (G): CA 45.400 45.400 44.857 0.543 RESID 51 (G): H 8.320 8.320 8.278 0.042 RESID 52 (V): N 118.906 118.906 121.062 -2.156 RESID 52 (V): HA 4.046 4.046 4.029 0.017 RESID 52 (V): CA 62.400 62.400 62.514 -0.114 RESID 52 (V): CB 32.500 32.500 32.468 0.032 RESID 52 (V): H 7.836 7.836 8.319 -0.483 RESID 53 (F): N 123.002 123.002 121.969 1.033 RESID 53 (F): HA 4.648 4.648 4.296 0.351 RESID 53 (F): CA 57.600 57.600 58.238 -0.638 RESID 53 (F): CB 39.400 39.400 38.213 1.187 RESID 53 (F): H 8.284 8.284 8.489 -0.205 RESID 54 (Q): N 122.278 122.278 121.844 0.434 RESID 54 (Q): HA 4.313 4.313 4.299 0.014 RESID 54 (Q): CA 55.800 55.800 56.164 -0.364 RESID 54 (Q): CB 29.500 29.500 29.042 0.458 RESID 54 (Q): H 8.223 8.223 8.258 -0.035 RESID 55 (G): N 109.285 109.285 112.698 -3.413 RESID 55 (G): CA 45.200 45.200 44.353 0.847 RESID 55 (G): H 7.900 7.900 8.175 -0.275 RESID 56 (V): H 7.898 7.898 8.197 -0.299 RESID 57 (H): N 120.411 120.411 119.130 1.281 RESID 57 (H): HA 4.249 4.249 4.831 -0.582 RESID 57 (H): H 8.529 8.529 7.827 0.702 RESID 58 (D): N 120.960 120.960 121.013 -0.053 RESID 58 (D): HA 4.610 4.610 4.545 0.065 RESID 58 (D): H 8.234 8.234 7.582 0.652 RESID 59 (S): N 116.391 116.391 115.773 0.618 RESID 59 (S): HA 4.398 4.398 4.245 0.153 RESID 59 (S): CA 58.500 58.500 59.395 -0.895 RESID 59 (S): CB 63.700 63.700 63.366 0.334 RESID 59 (S): H 8.248 8.248 8.333 -0.085 RESID 60 (A): N 125.620 125.620 129.535 -3.915 RESID 60 (A): HA 4.308 4.308 4.372 -0.064 RESID 60 (A): CA 52.800 52.800 52.280 0.520 RESID 60 (A): CB 19.161 19.161 19.743 -0.582 RESID 60 (A): H 8.290 8.290 8.489 -0.199 RESID 61 (E): N 119.550 119.550 116.967 2.583 RESID 61 (E): HA 4.251 4.251 4.014 0.237 RESID 61 (E): CA 56.600 56.600 56.409 0.191 RESID 61 (E): CB 30.100 30.100 29.481 0.619 RESID 61 (E): H 8.206 8.206 8.442 -0.236 RESID 62 (K): N 122.003 122.003 116.700 5.303 RESID 62 (K): HA 4.300 4.300 4.144 0.156 RESID 62 (K): CA 56.800 56.800 56.632 0.168 RESID 62 (K): CB 32.900 32.900 32.409 0.491 RESID 62 (K): H 8.157 8.157 8.230 -0.073 RESID 63 (G): N 109.728 109.728 108.424 1.304 RESID 63 (G): CA 45.300 45.300 45.132 0.168 RESID 63 (G): H 8.371 8.371 8.433 -0.062 RESID 64 (K): N 120.537 120.537 118.946 1.591 RESID 64 (K): HA 4.340 4.340 4.628 -0.288 RESID 64 (K): CA 56.200 56.200 55.809 0.391 RESID 64 (K): CB 33.000 33.000 35.587 -2.587 RESID 64 (K): H 8.078 8.078 8.486 -0.408 RESID 65 (D): N 120.981 120.981 118.795 2.186 RESID 65 (D): HA 4.590 4.590 4.561 0.029 RESID 65 (D): CA 54.300 54.300 53.667 0.633 RESID 65 (D): CB 41.200 41.200 42.381 -1.181 RESID 65 (D): H 8.336 8.336 8.439 -0.103 RESID 66 (N): N 119.056 119.056 117.964 1.092 RESID 66 (N): HA 4.691 4.691 4.291 0.400 RESID 66 (N): CA 53.200 53.200 53.862 -0.662 RESID 66 (N): CB 39.000 39.000 38.428 0.572 RESID 66 (N): H 8.280 8.280 8.591 -0.311 RESID 67 (A): N 124.164 124.164 124.114 0.050 RESID 67 (A): HA 4.313 4.313 4.394 -0.081 RESID 67 (A): CA 52.724 52.724 51.984 0.740 RESID 67 (A): CB 19.171 19.171 20.658 -1.487 RESID 67 (A): H 8.248 8.248 8.002 0.246 RESID 68 (E): N 119.599 119.599 120.026 -0.427 RESID 68 (E): HA 4.282 4.282 4.453 -0.171 RESID 68 (E): CA 56.812 56.812 55.743 1.069 RESID 68 (E): CB 30.126 30.126 30.910 -0.784 RESID 68 (E): H 8.295 8.295 8.236 0.059 RESID 69 (G): N 109.616 109.616 109.481 0.135 RESID 69 (G): CA 45.440 45.440 45.234 0.206 RESID 69 (G): H 8.348 8.348 7.987 0.361 RESID 70 (Q): N 119.476 119.476 118.007 1.469 RESID 70 (Q): HA 4.388 4.388 4.432 -0.044 RESID 70 (Q): CA 55.860 55.860 56.272 -0.412 RESID 70 (Q): CB 29.500 29.500 30.420 -0.920 RESID 70 (Q): H 8.200 8.200 8.471 -0.271 RESID 71 (G): N 109.928 109.928 109.542 0.386 RESID 71 (G): CA 45.360 45.360 45.228 0.132 RESID 71 (G): H 8.438 8.438 8.427 0.011 RESID 72 (E): N 120.438 120.438 121.227 -0.789 RESID 72 (E): HA 4.398 4.398 4.336 0.062 RESID 72 (E): CA 56.400 56.400 56.265 0.135 RESID 72 (E): CB 30.700 30.700 30.851 -0.151 RESID 72 (E): H 8.296 8.296 7.837 0.459 RESID 73 (S): N 117.699 117.699 117.373 0.326 RESID 73 (S): HA 4.601 4.601 4.284 0.317 RESID 73 (S): CA 58.011 58.011 60.524 -2.513 RESID 73 (S): CB 64.816 64.816 63.073 1.743 RESID 73 (S): H 8.666 8.666 8.583 0.083 RESID 74 (L): N 125.422 125.422 121.123 4.299 RESID 74 (L): HA 4.241 4.241 4.082 0.159 RESID 74 (L): CA 57.723 57.723 56.264 1.459 RESID 74 (L): CB 42.155 42.155 40.835 1.320 RESID 74 (L): H 8.899 8.899 8.022 0.877 RESID 75 (A): N 120.685 120.685 122.659 -1.974 RESID 75 (A): HA 4.021 4.021 3.881 0.140 RESID 75 (A): CA 54.800 54.800 55.734 -0.934 RESID 75 (A): CB 18.600 18.600 18.017 0.583 RESID 75 (A): H 8.389 8.389 8.440 -0.051 RESID 76 (D): N 117.754 117.754 118.657 -0.903 RESID 76 (D): HA 4.434 4.434 4.356 0.078 RESID 76 (D): CA 56.700 56.700 57.404 -0.704 RESID 76 (D): CB 40.683 40.683 40.757 -0.074 RESID 76 (D): H 7.777 7.777 7.787 -0.010 RESID 77 (Q): N 119.402 119.402 118.652 0.750 RESID 77 (Q): HA 4.221 4.221 4.013 0.208 RESID 77 (Q): CA 57.844 57.844 58.592 -0.748 RESID 77 (Q): CB 29.602 29.602 28.555 1.047 RESID 77 (Q): H 8.038 8.038 7.725 0.313 RESID 78 (A): N 121.376 121.376 122.564 -1.188 RESID 78 (A): HA 4.171 4.171 4.157 0.014 RESID 78 (A): CA 54.550 54.550 54.832 -0.282 RESID 78 (A): CB 18.854 18.854 18.255 0.599 RESID 78 (A): H 8.427 8.427 8.255 0.172 RESID 79 (R): N 117.905 117.905 119.212 -1.307 RESID 79 (R): HA 4.018 4.018 4.055 -0.037 RESID 79 (R): CA 59.293 59.293 58.826 0.467 RESID 79 (R): CB 30.159 30.159 29.680 0.479 RESID 79 (R): H 8.031 8.031 7.971 0.060 RESID 80 (D): N 120.290 120.290 119.466 0.824 RESID 80 (D): HA 4.561 4.561 4.471 0.090 RESID 80 (D): CA 56.276 56.276 57.505 -1.228 RESID 80 (D): CB 40.500 40.500 40.981 -0.481 RESID 80 (D): H 8.126 8.126 8.218 -0.092 RESID 81 (Y): N 120.191 120.191 120.674 -0.483 RESID 81 (Y): HA 4.340 4.340 4.325 0.015 RESID 81 (Y): CA 61.119 61.119 60.443 0.676 RESID 81 (Y): CB 38.500 38.500 38.598 -0.098 RESID 81 (Y): H 8.250 8.250 7.684 0.566 RESID 82 (M): N 117.996 117.996 118.976 -0.980 RESID 82 (M): HA 4.222 4.222 3.984 0.238 RESID 82 (M): CA 58.618 58.618 59.736 -1.118 RESID 82 (M): CB 32.875 32.875 32.359 0.516 RESID 82 (M): H 8.354 8.354 8.482 -0.128 RESID 83 (G): N 106.902 106.902 104.659 2.243 RESID 83 (G): CA 47.200 47.200 46.908 0.292 RESID 83 (G): H 8.365 8.365 7.938 0.427 RESID 84 (A): N 124.830 124.830 123.399 1.431 RESID 84 (A): HA 4.318 4.318 4.034 0.284 RESID 84 (A): CA 54.278 54.278 54.069 0.209 RESID 84 (A): CB 18.569 18.569 18.616 -0.047 RESID 84 (A): H 7.950 7.950 7.370 0.580 RESID 85 (A): N 120.542 120.542 121.610 -1.068 RESID 85 (A): HA 4.037 4.037 3.841 0.196 RESID 85 (A): CA 54.979 54.979 54.983 -0.004 RESID 85 (A): CB 18.500 18.500 18.243 0.257 RESID 85 (A): H 8.274 8.274 8.032 0.242 RESID 86 (K): N 116.920 116.920 117.743 -0.823 RESID 86 (K): HA 3.887 3.887 3.930 -0.043 RESID 86 (K): CA 60.060 60.060 59.480 0.580 RESID 86 (K): CB 32.300 32.300 31.907 0.393 RESID 86 (K): H 8.265 8.265 7.789 0.476 RESID 87 (S): N 113.664 113.664 114.357 -0.693 RESID 87 (S): HA 4.312 4.312 4.201 0.111 RESID 87 (S): CA 61.330 61.330 60.911 0.419 RESID 87 (S): CB 62.900 62.900 62.855 0.045 RESID 87 (S): H 7.926 7.926 7.610 0.316 RESID 88 (K): N 120.310 120.310 121.493 -1.183 RESID 88 (K): HA 4.386 4.386 4.119 0.267 RESID 88 (K): CA 57.344 57.344 58.916 -1.572 RESID 88 (K): CB 31.800 31.800 32.452 -0.652 RESID 88 (K): H 7.859 7.859 7.609 0.250 RESID 89 (L): N 119.648 119.648 121.790 -2.142 RESID 89 (L): HA 4.101 4.101 3.987 0.114 RESID 89 (L): CA 58.067 58.067 57.680 0.387 RESID 89 (L): CB 41.500 41.500 40.973 0.527 RESID 89 (L): H 8.158 8.158 8.191 -0.033 RESID 90 (N): N 117.422 117.422 117.384 0.038 RESID 90 (N): HA 4.398 4.398 4.331 0.067 RESID 90 (N): CA 57.059 57.059 56.754 0.305 RESID 90 (N): CB 38.500 38.500 38.276 0.224 RESID 90 (N): H 8.240 8.240 7.789 0.451 RESID 91 (D): N 119.945 119.945 119.676 0.269 RESID 91 (D): HA 4.441 4.441 4.478 -0.037 RESID 91 (D): CA 57.344 57.344 57.535 -0.191 RESID 91 (D): CB 40.300 40.300 40.656 -0.356 RESID 91 (D): H 8.111 8.111 7.631 0.480 RESID 92 (A): N 123.226 123.226 122.125 1.101 RESID 92 (A): HA 4.174 4.174 4.136 0.038 RESID 92 (A): CA 55.373 55.373 54.671 0.702 RESID 92 (A): CB 18.300 18.300 18.582 -0.282 RESID 92 (A): H 8.240 8.240 7.405 0.835 RESID 93 (V): N 117.940 117.940 119.543 -1.603 RESID 93 (V): HA 3.599 3.599 3.540 0.059 RESID 93 (V): CA 66.893 66.893 67.301 -0.408 RESID 93 (V): CB 31.613 31.613 31.271 0.342 RESID 93 (V): H 8.410 8.410 8.095 0.315 RESID 94 (E): N 120.610 120.610 119.450 1.160 RESID 94 (E): HA 4.050 4.050 3.899 0.151 RESID 94 (E): CA 59.600 59.600 59.490 0.110 RESID 94 (E): CB 29.600 29.600 29.699 -0.099 RESID 94 (E): H 8.289 8.289 7.898 0.391 RESID 95 (Y): N 120.241 120.241 119.537 0.704 RESID 95 (Y): HA 4.270 4.270 4.327 -0.057 RESID 95 (Y): CA 61.300 61.300 61.526 -0.226 RESID 95 (Y): CB 38.700 38.700 38.876 -0.176 RESID 95 (Y): H 8.186 8.186 7.393 0.793 RESID 96 (V): N 116.942 116.942 118.345 -1.403 RESID 96 (V): HA 3.546 3.546 3.718 -0.172 RESID 96 (V): CA 66.070 66.070 66.762 -0.692 RESID 96 (V): CB 31.745 31.745 31.068 0.677 RESID 96 (V): H 8.394 8.394 8.247 0.147 RESID 97 (S): N 113.924 113.924 115.300 -1.376 RESID 97 (S): HA 4.145 4.145 4.266 -0.121 RESID 97 (S): CA 61.393 61.393 61.639 -0.246 RESID 97 (S): CB 63.415 63.415 62.729 0.686 RESID 97 (S): H 8.433 8.433 8.701 -0.268 RESID 98 (G): N 107.509 107.509 108.733 -1.224 RESID 98 (G): CA 46.298 46.298 46.112 0.186 RESID 98 (G): H 7.899 7.899 7.542 0.357 RESID 99 (R): N 119.471 119.471 120.122 -0.651 RESID 99 (R): HA 4.268 4.268 4.172 0.096 RESID 99 (R): CA 56.527 56.527 56.617 -0.090 RESID 99 (R): CB 30.300 30.300 30.145 0.155 RESID 99 (R): H 7.696 7.696 7.564 0.132 RESID 100 (V): N 117.316 117.316 117.923 -0.607 RESID 100 (V): HA 3.960 3.960 3.725 0.235 RESID 100 (V): CA 63.400 63.400 64.177 -0.777 RESID 100 (V): CB 32.320 32.320 32.153 0.167 RESID 100 (V): H 7.906 7.906 7.367 0.539 RESID 101 (H): N 119.155 119.155 115.670 3.485 RESID 101 (H): HA 4.701 4.701 4.651 0.050 RESID 101 (H): CA 56.200 56.200 54.096 2.104 RESID 101 (H): CB 30.048 30.048 32.955 -2.907 RESID 101 (H): H 8.130 8.130 7.371 0.759 RESID 102 (G): N 109.145 109.145 108.798 0.347 RESID 102 (G): CA 45.333 45.333 46.592 -1.259 RESID 102 (G): H 8.086 8.086 8.639 -0.553 RESID 103 (E): N 119.345 119.345 123.601 -4.256 RESID 103 (E): HA 4.330 4.330 4.349 -0.019 RESID 103 (E): CA 62.300 62.300 55.973 6.327 RESID 103 (E): CB 32.754 32.754 31.124 1.630 RESID 103 (E): H 7.932 7.932 8.217 -0.285 RESID 104 (E): N 122.105 122.105 119.614 2.491 RESID 104 (E): HA 4.272 4.272 4.344 -0.072 RESID 104 (E): CA 56.232 56.232 56.407 -0.175 RESID 104 (E): CB 30.500 30.500 30.839 -0.339 RESID 104 (E): H 8.325 8.325 8.719 -0.394 RESID 105 (D): N 124.188 124.188 120.933 3.255 RESID 105 (D): HA 4.610 4.610 4.496 0.114 RESID 105 (D): CA 54.520 54.520 53.765 0.755 RESID 105 (D): CB 40.700 40.700 40.963 -0.263 RESID 105 (D): H 8.077 8.077 8.151 -0.074 RESID 106 (P): HA 4.484 4.484 4.449 0.035 RESID 106 (P): CA 63.824 63.824 64.092 -0.268 RESID 106 (P): CB 32.200 32.200 32.234 -0.035 RESID 107 (T): N 111.950 111.950 111.473 0.477 RESID 107 (T): HA 4.273 4.273 4.033 0.240 RESID 107 (T): CA 62.700 62.700 62.748 -0.048 RESID 107 (T): CB 69.400 69.400 68.751 0.649 RESID 107 (T): H 8.339 8.339 7.895 0.444 RESID 108 (K): N 123.349 123.349 122.442 0.907 RESID 108 (K): HA 4.357 4.357 4.333 0.024 RESID 108 (K): CA 56.000 56.000 57.331 -1.331 RESID 108 (K): CB 32.800 32.800 33.605 -0.805 RESID 108 (K): H 7.727 7.727 8.584 -0.857 N HA C CA CB H RESID 4 (A): -1.610 -0.199 ----- 1.179 -1.406 -0.153 RESID 5 (G): -1.529 ----- ----- 0.402 ----- 0.129 RESID 6 (R): 0.840 -0.463 ----- ----- ----- -0.752 RESID 7 (K): 0.914 -0.437 ----- 0.472 -1.637 -0.898 RESID 8 (G): ----- ----- ----- ----- ----- -0.276 RESID 9 (F): 3.069 -0.288 ----- -4.341 0.130 -1.355 RESID 10 (G): 10.826 ----- ----- -0.127 ----- -0.662 RESID 11 (E): 0.732 0.174 ----- -0.084 0.528 -0.334 RESID 12 (K): -0.376 -0.397 ----- 0.597 -1.162 0.080 RESID 13 (A): -1.372 -0.443 ----- 1.116 -1.533 -0.057 RESID 14 (S): 0.039 -0.157 ----- 0.581 0.182 -0.765 RESID 15 (E): 0.320 -0.536 ----- -8.014 -0.300 -0.067 RESID 16 (A): -0.718 -0.115 ----- 0.990 -0.695 -0.318 RESID 17 (L): -2.696 -0.000 ----- -0.582 -0.330 -0.486 RESID 18 (K): 1.657 -0.296 ----- -0.528 -0.234 -0.250 RESID 19 (P): ----- -0.110 ----- 0.078 0.144 ----- RESID 20 (D): -3.918 -0.182 ----- 0.389 -1.194 -0.112 RESID 21 (S): -0.656 0.150 ----- -0.843 -0.054 -0.309 RESID 22 (Q): -3.788 -0.051 ----- ----- ----- -0.258 RESID 23 (K): 2.744 0.149 ----- -0.966 -1.763 0.021 RESID 24 (S): 12.053 0.008 ----- -0.416 -0.409 -0.763 RESID 25 (Y): -0.911 -1.043 ----- 2.473 -1.541 0.031 RESID 26 (A): 0.578 -0.178 ----- 1.391 -1.032 -0.319 RESID 27 (E): 0.473 0.160 ----- -0.707 1.079 -0.665 RESID 28 (Q): 1.652 0.167 ----- -0.204 0.880 -0.245 RESID 29 (G): 0.133 ----- ----- 1.143 ----- 0.632 RESID 30 (K): -3.997 0.254 ----- 1.194 -2.660 -0.331 RESID 31 (E): 1.945 0.189 ----- 2.863 3.529 -0.381 RESID 32 (Y): -1.601 0.033 ----- 0.794 1.037 -0.114 RESID 33 (I): 1.751 0.248 ----- 0.177 0.826 0.297 RESID 34 (T): 0.238 -0.155 ----- 2.456 -1.185 0.297 RESID 35 (D): 0.063 -0.234 ----- 1.330 0.003 -0.269 RESID 36 (K): -0.659 -0.291 ----- 1.010 -1.585 -0.235 RESID 37 (A): -1.276 -0.453 ----- 1.210 -0.768 -0.357 RESID 38 (D): -0.189 -0.447 ----- 1.489 -1.850 -0.592 RESID 39 (K): 0.135 -0.370 ----- 0.911 -0.681 -0.392 RESID 40 (V): -0.360 -0.150 ----- 1.277 -1.346 -0.190 RESID 41 (A): -3.616 -0.353 ----- 1.313 -0.770 -0.295 RESID 42 (G): 0.201 ----- ----- 0.230 ----- -0.102 RESID 43 (K): -2.988 -0.256 ----- 0.189 -0.555 -0.186 RESID 44 (V): 1.830 -0.342 ----- 0.712 -0.737 -0.403 RESID 45 (Q): 1.513 -0.451 ----- -0.869 -0.078 -0.158 RESID 46 (P): ----- -0.384 ----- -1.085 0.366 ----- RESID 47 (E): 2.312 -0.112 ----- 0.319 -0.043 -0.312 RESID 48 (D): 1.994 -0.063 ----- 1.906 -11.399 -0.045 RESID 49 (N): 3.194 -0.098 ----- -0.879 1.350 -0.046 RESID 50 (K): 1.734 -0.286 ----- ----- ----- -0.252 RESID 51 (G): -2.487 ----- ----- 0.543 ----- 0.042 RESID 52 (V): -2.156 0.017 ----- -0.114 0.032 -0.483 RESID 53 (F): 1.033 0.351 ----- -0.638 1.187 -0.205 RESID 54 (Q): 0.434 0.014 ----- -0.364 0.458 -0.035 RESID 55 (G): -3.413 ----- ----- 0.847 ----- -0.275 RESID 56 (V): ----- ----- ----- ----- ----- -0.299 RESID 57 (H): 1.281 -0.582 ----- ----- ----- 0.702 RESID 58 (D): -0.053 0.065 ----- ----- ----- 0.652 RESID 59 (S): 0.618 0.153 ----- -0.895 0.334 -0.085 RESID 60 (A): -3.915 -0.064 ----- 0.520 -0.582 -0.199 RESID 61 (E): 2.583 0.237 ----- 0.191 0.619 -0.236 RESID 62 (K): 5.303 0.156 ----- 0.168 0.491 -0.073 RESID 63 (G): 1.304 ----- ----- 0.168 ----- -0.062 RESID 64 (K): 1.591 -0.288 ----- 0.391 -2.587 -0.408 RESID 65 (D): 2.186 0.029 ----- 0.633 -1.181 -0.103 RESID 66 (N): 1.092 0.400 ----- -0.662 0.572 -0.311 RESID 67 (A): 0.050 -0.081 ----- 0.740 -1.487 0.246 RESID 68 (E): -0.427 -0.171 ----- 1.069 -0.784 0.059 RESID 69 (G): 0.135 ----- ----- 0.206 ----- 0.361 RESID 70 (Q): 1.469 -0.044 ----- -0.412 -0.920 -0.271 RESID 71 (G): 0.386 ----- ----- 0.132 ----- 0.011 RESID 72 (E): -0.789 0.062 ----- 0.135 -0.151 0.459 RESID 73 (S): 0.326 0.317 ----- -2.513 1.743 0.083 RESID 74 (L): 4.299 0.159 ----- 1.459 1.320 0.877 RESID 75 (A): -1.974 0.140 ----- -0.934 0.583 -0.051 RESID 76 (D): -0.903 0.078 ----- -0.704 -0.074 -0.010 RESID 77 (Q): 0.750 0.208 ----- -0.748 1.047 0.313 RESID 78 (A): -1.188 0.014 ----- -0.282 0.599 0.172 RESID 79 (R): -1.307 -0.037 ----- 0.467 0.479 0.060 RESID 80 (D): 0.824 0.090 ----- -1.228 -0.481 -0.092 RESID 81 (Y): -0.483 0.015 ----- 0.676 -0.098 0.566 RESID 82 (M): -0.980 0.238 ----- -1.118 0.516 -0.128 RESID 83 (G): 2.243 ----- ----- 0.292 ----- 0.427 RESID 84 (A): 1.431 0.284 ----- 0.209 -0.047 0.580 RESID 85 (A): -1.068 0.196 ----- -0.004 0.257 0.242 RESID 86 (K): -0.823 -0.043 ----- 0.580 0.393 0.476 RESID 87 (S): -0.693 0.111 ----- 0.419 0.045 0.316 RESID 88 (K): -1.183 0.267 ----- -1.572 -0.652 0.250 RESID 89 (L): -2.142 0.114 ----- 0.387 0.527 -0.033 RESID 90 (N): 0.038 0.067 ----- 0.305 0.224 0.451 RESID 91 (D): 0.269 -0.037 ----- -0.191 -0.356 0.480 RESID 92 (A): 1.101 0.038 ----- 0.702 -0.282 0.835 RESID 93 (V): -1.603 0.059 ----- -0.408 0.342 0.315 RESID 94 (E): 1.160 0.151 ----- 0.110 -0.099 0.391 RESID 95 (Y): 0.704 -0.057 ----- -0.226 -0.176 0.793 RESID 96 (V): -1.403 -0.172 ----- -0.692 0.677 0.147 RESID 97 (S): -1.376 -0.121 ----- -0.246 0.686 -0.268 RESID 98 (G): -1.224 ----- ----- 0.186 ----- 0.357 RESID 99 (R): -0.651 0.096 ----- -0.090 0.155 0.132 RESID 100 (V): -0.607 0.235 ----- -0.777 0.167 0.539 RESID 101 (H): 3.485 0.050 ----- 2.104 -2.907 0.759 RESID 102 (G): 0.347 ----- ----- -1.259 ----- -0.553 RESID 103 (E): -4.256 -0.019 ----- 6.327 1.630 -0.285 RESID 104 (E): 2.491 -0.072 ----- -0.175 -0.339 -0.394 RESID 105 (D): 3.255 0.114 ----- 0.755 -0.263 -0.074 RESID 106 (P): ----- 0.035 ----- -0.268 -0.035 ----- RESID 107 (T): 0.477 0.240 ----- -0.048 0.649 0.444 RESID 108 (K): 0.907 0.024 ----- -1.331 -0.805 -0.857 DATA CS_STAT_INFO N RMS: 2.459 ppm Count: 100 Average Difference: -0.271 +/- 2.457 ppm DATA CS_STAT_INFO HA RMS: 0.249 ppm Count: 118 Average Difference: 0.050 +/- 0.245 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.456 ppm Count: 98 Average Difference: -0.136 +/- 1.457 ppm DATA CS_STAT_INFO CB RMS: 1.604 ppm Count: 86 Average Difference: 0.296 +/- 1.585 ppm DATA CS_STAT_INFO HN RMS: 0.412 ppm Count: 103 Average Difference: 0.055 +/- 0.410 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 3 (D): HA 4.610 4.610 5.295 -0.685 RESID 3 (D): H 8.330 8.330 8.676 -0.346 RESID 4 (A): N 124.218 124.218 123.970 0.248 RESID 4 (A): HA 4.260 4.260 5.293 -1.033 RESID 4 (A): CA 53.000 53.000 51.875 1.125 RESID 4 (A): CB 18.965 18.965 20.617 -1.653 RESID 4 (A): H 8.180 8.180 9.556 -1.376 RESID 5 (G): N 107.349 107.349 108.675 -1.326 RESID 5 (G): CA 45.100 45.100 44.498 0.602 RESID 5 (G): H 8.344 8.344 8.990 -0.646 RESID 6 (R): N 119.351 119.351 120.304 -0.953 RESID 6 (R): HA 4.270 4.270 4.857 -0.587 RESID 6 (R): H 7.971 7.971 8.731 -0.760 RESID 7 (K): N 122.700 122.700 119.359 3.341 RESID 7 (K): HA 4.280 4.280 5.075 -0.795 RESID 7 (K): CA 56.400 56.400 56.276 0.124 RESID 7 (K): CB 32.900 32.900 34.714 -1.814 RESID 7 (K): H 8.034 8.034 8.828 -0.794 RESID 8 (G): H 8.340 8.340 8.410 -0.070 RESID 9 (F): N 122.017 122.017 119.119 2.898 RESID 9 (F): HA 4.620 4.620 4.307 0.313 RESID 9 (F): CA 56.000 56.000 58.474 -2.474 RESID 9 (F): CB 39.950 39.950 39.375 0.575 RESID 9 (F): H 8.093 8.093 8.029 0.064 RESID 10 (G): N 120.389 120.389 110.171 10.218 RESID 10 (G): CA 45.554 45.554 45.050 0.504 RESID 10 (G): H 7.996 7.996 9.103 -1.107 RESID 11 (E): N 120.847 120.847 120.847 0.000 RESID 11 (E): HA 4.260 4.260 4.863 -0.603 RESID 11 (E): CA 57.061 57.061 56.170 0.891 RESID 11 (E): CB 30.200 30.200 32.392 -2.192 RESID 11 (E): H 8.168 8.168 9.154 -0.986 RESID 12 (K): N 121.524 121.524 119.401 2.123 RESID 12 (K): HA 4.280 4.280 5.167 -0.887 RESID 12 (K): CA 56.552 56.552 55.564 0.988 RESID 12 (K): CB 32.800 32.800 34.514 -1.714 RESID 12 (K): H 8.273 8.273 8.731 -0.458 RESID 13 (A): N 124.765 124.765 123.079 1.686 RESID 13 (A): HA 4.260 4.260 4.437 -0.177 RESID 13 (A): CA 53.056 53.056 51.741 1.315 RESID 13 (A): CB 18.900 18.900 19.444 -0.544 RESID 13 (A): H 8.288 8.288 8.190 0.098 RESID 14 (S): N 114.047 114.047 114.276 -0.229 RESID 14 (S): HA 4.342 4.342 4.336 0.006 RESID 14 (S): CA 58.918 58.918 58.743 0.175 RESID 14 (S): CB 63.539 63.539 63.411 0.128 RESID 14 (S): H 8.145 8.145 8.325 -0.180 RESID 15 (E): N 122.145 122.145 120.505 1.640 RESID 15 (E): HA 4.260 4.260 4.408 -0.148 RESID 15 (E): CA 48.017 48.017 56.504 -8.487 RESID 15 (E): CB 30.341 30.341 30.474 -0.133 RESID 15 (E): H 8.223 8.223 8.583 -0.360 RESID 16 (A): N 123.491 123.491 122.911 0.580 RESID 16 (A): HA 4.284 4.284 4.721 -0.437 RESID 16 (A): CA 52.500 52.500 51.810 0.690 RESID 16 (A): CB 19.200 19.200 20.106 -0.906 RESID 16 (A): H 8.033 8.033 7.957 0.076 RESID 17 (L): N 120.066 120.066 119.637 0.429 RESID 17 (L): HA 4.334 4.334 4.754 -0.420 RESID 17 (L): CA 54.900 54.900 54.555 0.345 RESID 17 (L): CB 42.300 42.300 45.399 -3.099 RESID 17 (L): H 7.901 7.901 7.933 -0.032 RESID 18 (K): N 122.658 122.658 121.378 1.280 RESID 18 (K): HA 4.280 4.280 4.612 -0.332 RESID 18 (K): CA 54.000 54.000 55.104 -1.104 RESID 18 (K): CB 32.637 32.637 33.036 -0.399 RESID 18 (K): H 8.081 8.081 8.362 -0.281 RESID 19 (P): HA 4.427 4.427 4.379 0.048 RESID 19 (P): CA 63.300 63.300 63.153 0.147 RESID 19 (P): CB 31.900 31.900 31.809 0.091 RESID 20 (D): N 119.912 119.912 120.049 -0.137 RESID 20 (D): HA 4.571 4.571 4.544 0.027 RESID 20 (D): CA 54.500 54.500 55.193 -0.693 RESID 20 (D): CB 40.900 40.900 41.828 -0.928 RESID 20 (D): H 8.398 8.398 8.241 0.157 RESID 21 (S): N 115.552 115.552 117.050 -1.498 RESID 21 (S): HA 4.513 4.513 4.409 0.104 RESID 21 (S): CA 58.726 58.726 58.391 0.335 RESID 21 (S): CB 63.709 63.709 63.769 -0.060 RESID 21 (S): H 8.113 8.113 8.458 -0.345 RESID 22 (Q): N 119.920 119.920 119.254 0.666 RESID 22 (Q): HA 4.280 4.280 3.978 0.302 RESID 22 (Q): H 8.224 8.224 8.243 -0.019 RESID 23 (K): N 121.734 121.734 119.957 1.777 RESID 23 (K): HA 4.280 4.280 4.015 0.265 RESID 23 (K): CA 56.173 56.173 57.147 -0.974 RESID 23 (K): CB 30.593 30.593 31.318 -0.725 RESID 23 (K): H 8.415 8.415 8.638 -0.223 RESID 24 (S): N 126.408 126.408 115.035 11.373 RESID 24 (S): HA 4.510 4.510 4.599 -0.089 RESID 24 (S): CA 57.341 57.341 57.650 -0.309 RESID 24 (S): CB 63.800 63.800 64.255 -0.455 RESID 24 (S): H 7.595 7.595 7.772 -0.177 RESID 25 (Y): N 120.790 120.790 123.283 -2.493 RESID 25 (Y): HA 4.456 4.456 4.641 -0.185 RESID 25 (Y): CA 59.736 59.736 58.414 1.322 RESID 25 (Y): CB 38.069 38.069 38.909 -0.840 RESID 25 (Y): H 8.370 8.370 8.598 -0.228 RESID 26 (A): N 122.684 122.684 122.714 -0.030 RESID 26 (A): HA 4.164 4.164 3.957 0.207 RESID 26 (A): CA 54.000 54.000 52.310 1.690 RESID 26 (A): CB 18.900 18.900 18.597 0.303 RESID 26 (A): H 8.405 8.405 8.025 0.380 RESID 27 (E): N 118.504 118.504 119.484 -0.980 RESID 27 (E): HA 4.116 4.116 4.116 0.000 RESID 27 (E): CA 58.000 58.000 57.216 0.784 RESID 27 (E): CB 30.000 30.000 29.360 0.640 RESID 27 (E): H 7.988 7.988 8.491 -0.503 RESID 28 (Q): N 119.735 119.735 122.529 -2.794 RESID 28 (Q): HA 4.224 4.224 4.443 -0.219 RESID 28 (Q): CA 57.600 57.600 56.091 1.509 RESID 28 (Q): CB 29.400 29.400 29.586 -0.186 RESID 28 (Q): H 8.282 8.282 8.419 -0.137 RESID 29 (G): N 108.734 108.734 109.627 -0.893 RESID 29 (G): CA 46.400 46.400 45.265 1.135 RESID 29 (G): H 8.645 8.645 8.380 0.265 RESID 30 (K): N 120.800 120.800 119.743 1.057 RESID 30 (K): HA 4.280 4.280 4.393 -0.113 RESID 30 (K): CA 57.992 57.992 55.990 2.002 RESID 30 (K): CB 29.800 29.800 34.241 -4.441 RESID 30 (K): H 8.140 8.140 7.906 0.234 RESID 31 (E): N 119.994 119.994 119.988 0.006 RESID 31 (E): HA 4.260 4.260 4.076 0.184 RESID 31 (E): CA 59.400 59.400 56.819 2.581 RESID 31 (E): CB 32.521 32.521 29.503 3.018 RESID 31 (E): H 8.039 8.039 8.089 -0.050 RESID 32 (Y): N 119.254 119.254 121.902 -2.648 RESID 32 (Y): HA 4.630 4.630 4.719 -0.089 RESID 32 (Y): CA 58.020 58.020 56.795 1.225 RESID 32 (Y): CB 39.160 39.160 38.135 1.025 RESID 32 (Y): H 7.994 7.994 7.741 0.253 RESID 33 (I): N 121.600 121.600 123.952 -2.352 RESID 33 (I): HA 4.024 4.024 4.387 -0.363 RESID 33 (I): CA 62.100 62.100 61.771 0.329 RESID 33 (I): CB 38.300 38.300 37.843 0.457 RESID 33 (I): H 8.260 8.260 7.993 0.267 RESID 34 (T): N 115.849 115.849 121.003 -5.154 RESID 34 (T): HA 4.480 4.480 4.607 -0.127 RESID 34 (T): CA 63.600 63.600 61.456 2.144 RESID 34 (T): CB 69.300 69.300 70.663 -1.363 RESID 34 (T): H 8.082 8.082 8.247 -0.165 RESID 35 (D): N 122.190 122.190 119.947 2.243 RESID 35 (D): HA 4.554 4.554 4.676 -0.122 RESID 35 (D): CA 55.400 55.400 54.387 1.013 RESID 35 (D): CB 41.500 41.500 42.047 -0.547 RESID 35 (D): H 8.102 8.102 8.534 -0.432 RESID 36 (K): N 119.451 119.451 118.456 0.995 RESID 36 (K): HA 4.210 4.210 4.101 0.109 RESID 36 (K): CA 56.500 56.500 56.433 0.067 RESID 36 (K): CB 32.500 32.500 32.593 -0.093 RESID 36 (K): H 7.983 7.983 7.827 0.156 RESID 37 (A): N 123.038 123.038 122.599 0.439 RESID 37 (A): HA 4.181 4.181 4.503 -0.322 RESID 37 (A): CA 53.600 53.600 51.639 1.961 RESID 37 (A): CB 18.800 18.800 19.500 -0.700 RESID 37 (A): H 8.241 8.241 8.270 -0.029 RESID 38 (D): N 118.323 118.323 120.327 -2.004 RESID 38 (D): HA 4.504 4.504 4.577 -0.073 RESID 38 (D): CA 55.100 55.100 54.559 0.541 RESID 38 (D): CB 41.000 41.000 41.406 -0.406 RESID 38 (D): H 8.144 8.144 8.179 -0.035 RESID 39 (K): N 120.011 120.011 126.437 -6.426 RESID 39 (K): HA 4.275 4.275 4.559 -0.284 RESID 39 (K): CA 56.900 56.900 55.648 1.252 RESID 39 (K): CB 32.754 32.754 32.574 0.180 RESID 39 (K): H 7.960 7.960 8.510 -0.550 RESID 40 (V): N 119.113 119.113 112.187 6.926 RESID 40 (V): HA 4.044 4.044 3.556 0.488 RESID 40 (V): CA 62.900 62.900 62.970 -0.070 RESID 40 (V): CB 32.500 32.500 30.604 1.896 RESID 40 (V): H 7.948 7.948 8.064 -0.116 RESID 41 (A): N 125.220 125.220 121.362 3.858 RESID 41 (A): HA 4.294 4.294 4.556 -0.262 RESID 41 (A): CA 52.900 52.900 51.906 0.994 RESID 41 (A): CB 19.100 19.100 19.587 -0.486 RESID 41 (A): H 8.168 8.168 7.509 0.659 RESID 42 (G): N 107.007 107.007 111.757 -4.750 RESID 42 (G): CA 45.400 45.400 45.021 0.379 RESID 42 (G): H 8.130 8.130 8.003 0.127 RESID 43 (K): N 122.310 122.310 119.451 2.859 RESID 43 (K): HA 4.371 4.371 4.739 -0.368 RESID 43 (K): CA 56.000 56.000 55.208 0.792 RESID 43 (K): CB 33.000 33.000 33.036 -0.036 RESID 43 (K): H 8.253 8.253 8.371 -0.118 RESID 44 (V): N 120.734 120.734 114.253 6.481 RESID 44 (V): HA 4.140 4.140 4.497 -0.357 RESID 44 (V): CA 62.000 62.000 61.062 0.938 RESID 44 (V): CB 32.700 32.700 31.962 0.738 RESID 44 (V): H 8.026 8.026 8.030 -0.004 RESID 45 (Q): N 124.893 124.893 121.207 3.686 RESID 45 (Q): HA 4.280 4.280 4.820 -0.540 RESID 45 (Q): CA 53.400 53.400 52.668 0.732 RESID 45 (Q): CB 29.000 29.000 30.008 -1.008 RESID 45 (Q): H 8.385 8.385 7.952 0.433 RESID 46 (P): HA 4.171 4.171 4.013 0.158 RESID 46 (P): CA 61.800 61.800 63.601 -1.801 RESID 46 (P): CB 32.929 32.929 31.915 1.014 RESID 47 (E): N 123.526 123.526 119.781 3.745 RESID 47 (E): HA 4.260 4.260 3.973 0.287 RESID 47 (E): CA 56.200 56.200 58.224 -2.024 RESID 47 (E): CB 30.700 30.700 29.643 1.057 RESID 47 (E): H 8.039 8.039 8.317 -0.278 RESID 48 (D): N 122.131 122.131 117.976 4.155 RESID 48 (D): HA 4.598 4.598 4.750 -0.152 RESID 48 (D): CA 56.330 56.330 54.177 2.153 RESID 48 (D): CB 30.700 30.700 42.127 -11.427 RESID 48 (D): H 8.402 8.402 8.218 0.184 RESID 49 (N): N 121.154 121.154 119.095 2.059 RESID 49 (N): HA 4.700 4.700 4.684 0.016 RESID 49 (N): CA 51.600 51.600 53.538 -1.938 RESID 49 (N): CB 41.573 41.573 40.431 1.142 RESID 49 (N): H 8.338 8.338 8.535 -0.197 RESID 50 (K): N 120.660 120.660 118.236 2.424 RESID 50 (K): HA 4.299 4.299 4.174 0.125 RESID 50 (K): H 8.247 8.247 8.444 -0.197 RESID 51 (G): N 108.915 108.915 107.166 1.749 RESID 51 (G): CA 45.400 45.400 45.518 -0.118 RESID 51 (G): H 8.320 8.320 8.134 0.186 RESID 52 (V): N 118.906 118.906 119.354 -0.448 RESID 52 (V): HA 4.046 4.046 4.348 -0.302 RESID 52 (V): CA 62.400 62.400 62.145 0.255 RESID 52 (V): CB 32.500 32.500 32.663 -0.163 RESID 52 (V): H 7.836 7.836 7.942 -0.106 RESID 53 (F): N 123.002 123.002 121.834 1.168 RESID 53 (F): HA 4.648 4.648 4.271 0.377 RESID 53 (F): CA 57.600 57.600 59.486 -1.886 RESID 53 (F): CB 39.400 39.400 38.518 0.882 RESID 53 (F): H 8.284 8.284 8.468 -0.184 RESID 54 (Q): N 122.278 122.278 124.553 -2.275 RESID 54 (Q): HA 4.313 4.313 4.184 0.129 RESID 54 (Q): CA 55.800 55.800 54.728 1.072 RESID 54 (Q): CB 29.500 29.500 31.952 -2.452 RESID 54 (Q): H 8.223 8.223 8.335 -0.112 RESID 55 (G): N 109.285 109.285 107.538 1.747 RESID 55 (G): CA 45.200 45.200 44.928 0.272 RESID 55 (G): H 7.900 7.900 8.299 -0.399 RESID 56 (V): H 7.898 7.898 8.251 -0.353 RESID 57 (H): N 120.411 120.411 125.648 -5.237 RESID 57 (H): HA 4.249 4.249 4.653 -0.404 RESID 57 (H): H 8.529 8.529 8.685 -0.156 RESID 58 (D): N 120.960 120.960 118.001 2.959 RESID 58 (D): HA 4.610 4.610 4.616 -0.006 RESID 58 (D): H 8.234 8.234 8.271 -0.037 RESID 59 (S): N 116.391 116.391 115.121 1.270 RESID 59 (S): HA 4.398 4.398 4.082 0.316 RESID 59 (S): CA 58.500 58.500 59.192 -0.692 RESID 59 (S): CB 63.700 63.700 62.541 1.159 RESID 59 (S): H 8.248 8.248 8.694 -0.446 RESID 60 (A): N 125.620 125.620 127.113 -1.493 RESID 60 (A): HA 4.308 4.308 4.401 -0.093 RESID 60 (A): CA 52.800 52.800 52.258 0.542 RESID 60 (A): CB 19.161 19.161 19.351 -0.190 RESID 60 (A): H 8.290 8.290 8.353 -0.063 RESID 61 (E): N 119.550 119.550 118.239 1.311 RESID 61 (E): HA 4.251 4.251 4.363 -0.112 RESID 61 (E): CA 56.600 56.600 56.604 -0.004 RESID 61 (E): CB 30.100 30.100 31.434 -1.334 RESID 61 (E): H 8.206 8.206 7.881 0.325 RESID 62 (K): N 122.003 122.003 119.376 2.627 RESID 62 (K): HA 4.300 4.300 4.425 -0.125 RESID 62 (K): CA 56.800 56.800 55.831 0.969 RESID 62 (K): CB 32.900 32.900 34.438 -1.538 RESID 62 (K): H 8.157 8.157 8.350 -0.193 RESID 63 (G): N 109.728 109.728 108.528 1.200 RESID 63 (G): CA 45.300 45.300 44.757 0.543 RESID 63 (G): H 8.371 8.371 7.839 0.532 RESID 64 (K): N 120.537 120.537 121.897 -1.360 RESID 64 (K): HA 4.340 4.340 4.482 -0.142 RESID 64 (K): CA 56.200 56.200 55.857 0.343 RESID 64 (K): CB 33.000 33.000 33.121 -0.121 RESID 64 (K): H 8.078 8.078 8.235 -0.157 RESID 65 (D): N 120.981 120.981 121.297 -0.316 RESID 65 (D): HA 4.590 4.590 4.707 -0.117 RESID 65 (D): CA 54.300 54.300 54.130 0.170 RESID 65 (D): CB 41.200 41.200 43.040 -1.840 RESID 65 (D): H 8.336 8.336 8.340 -0.004 RESID 66 (N): N 119.056 119.056 119.041 0.015 RESID 66 (N): HA 4.691 4.691 4.760 -0.069 RESID 66 (N): CA 53.200 53.200 52.496 0.704 RESID 66 (N): CB 39.000 39.000 40.475 -1.475 RESID 66 (N): H 8.280 8.280 8.555 -0.275 RESID 67 (A): N 124.164 124.164 123.694 0.470 RESID 67 (A): HA 4.313 4.313 4.146 0.167 RESID 67 (A): CA 52.724 52.724 52.117 0.607 RESID 67 (A): CB 19.171 19.171 19.620 -0.449 RESID 67 (A): H 8.248 8.248 7.731 0.517 RESID 68 (E): N 119.599 119.599 118.583 1.016 RESID 68 (E): HA 4.282 4.282 4.015 0.267 RESID 68 (E): CA 56.812 56.812 57.399 -0.587 RESID 68 (E): CB 30.126 30.126 29.840 0.286 RESID 68 (E): H 8.295 8.295 8.083 0.212 RESID 69 (G): N 109.616 109.616 107.593 2.023 RESID 69 (G): CA 45.440 45.440 45.017 0.423 RESID 69 (G): H 8.348 8.348 8.029 0.319 RESID 70 (Q): N 119.476 119.476 117.866 1.610 RESID 70 (Q): HA 4.388 4.388 4.341 0.047 RESID 70 (Q): CA 55.860 55.860 55.483 0.377 RESID 70 (Q): CB 29.500 29.500 30.694 -1.194 RESID 70 (Q): H 8.200 8.200 8.455 -0.255 RESID 71 (G): N 109.928 109.928 110.542 -0.614 RESID 71 (G): CA 45.360 45.360 44.684 0.676 RESID 71 (G): H 8.438 8.438 8.503 -0.065 RESID 72 (E): N 120.438 120.438 118.834 1.604 RESID 72 (E): HA 4.398 4.398 3.911 0.487 RESID 72 (E): CA 56.400 56.400 57.092 -0.692 RESID 72 (E): CB 30.700 30.700 29.725 0.975 RESID 72 (E): H 8.296 8.296 8.462 -0.166 RESID 73 (S): N 117.699 117.699 115.803 1.896 RESID 73 (S): HA 4.601 4.601 4.241 0.360 RESID 73 (S): CA 58.011 58.011 61.057 -3.046 RESID 73 (S): CB 64.816 64.816 62.844 1.972 RESID 73 (S): H 8.666 8.666 8.649 0.017 RESID 74 (L): N 125.422 125.422 121.477 3.945 RESID 74 (L): HA 4.241 4.241 4.048 0.193 RESID 74 (L): CA 57.723 57.723 56.009 1.714 RESID 74 (L): CB 42.155 42.155 40.655 1.500 RESID 74 (L): H 8.899 8.899 8.044 0.855 RESID 75 (A): N 120.685 120.685 122.080 -1.395 RESID 75 (A): HA 4.021 4.021 3.866 0.155 RESID 75 (A): CA 54.800 54.800 55.505 -0.705 RESID 75 (A): CB 18.600 18.600 18.066 0.534 RESID 75 (A): H 8.389 8.389 8.399 -0.010 RESID 76 (D): N 117.754 117.754 118.068 -0.314 RESID 76 (D): HA 4.434 4.434 4.266 0.168 RESID 76 (D): CA 56.700 56.700 57.602 -0.902 RESID 76 (D): CB 40.683 40.683 40.655 0.028 RESID 76 (D): H 7.777 7.777 7.880 -0.103 RESID 77 (Q): N 119.402 119.402 117.576 1.826 RESID 77 (Q): HA 4.221 4.221 3.925 0.296 RESID 77 (Q): CA 57.844 57.844 58.778 -0.934 RESID 77 (Q): CB 29.602 29.602 28.303 1.299 RESID 77 (Q): H 8.038 8.038 8.029 0.009 RESID 78 (A): N 121.376 121.376 122.438 -1.062 RESID 78 (A): HA 4.171 4.171 4.133 0.038 RESID 78 (A): CA 54.550 54.550 54.836 -0.285 RESID 78 (A): CB 18.854 18.854 18.330 0.524 RESID 78 (A): H 8.427 8.427 7.373 1.054 RESID 79 (R): N 117.905 117.905 118.967 -1.062 RESID 79 (R): HA 4.018 4.018 4.000 0.018 RESID 79 (R): CA 59.293 59.293 59.559 -0.266 RESID 79 (R): CB 30.159 30.159 30.097 0.062 RESID 79 (R): H 8.031 8.031 8.223 -0.192 RESID 80 (D): N 120.290 120.290 119.438 0.852 RESID 80 (D): HA 4.561 4.561 4.472 0.089 RESID 80 (D): CA 56.276 56.276 57.114 -0.838 RESID 80 (D): CB 40.500 40.500 41.090 -0.590 RESID 80 (D): H 8.126 8.126 8.012 0.114 RESID 81 (Y): N 120.191 120.191 120.520 -0.329 RESID 81 (Y): HA 4.340 4.340 4.310 0.030 RESID 81 (Y): CA 61.119 61.119 60.294 0.825 RESID 81 (Y): CB 38.500 38.500 38.554 -0.054 RESID 81 (Y): H 8.250 8.250 7.614 0.636 RESID 82 (M): N 117.996 117.996 119.367 -1.371 RESID 82 (M): HA 4.222 4.222 3.926 0.296 RESID 82 (M): CA 58.618 58.618 60.038 -1.421 RESID 82 (M): CB 32.875 32.875 32.314 0.561 RESID 82 (M): H 8.354 8.354 8.564 -0.210 RESID 83 (G): N 106.902 106.902 104.626 2.276 RESID 83 (G): CA 47.200 47.200 47.161 0.039 RESID 83 (G): H 8.365 8.365 7.788 0.577 RESID 84 (A): N 124.830 124.830 123.228 1.602 RESID 84 (A): HA 4.318 4.318 4.252 0.066 RESID 84 (A): CA 54.278 54.278 53.847 0.431 RESID 84 (A): CB 18.569 18.569 18.197 0.372 RESID 84 (A): H 7.950 7.950 7.242 0.708 RESID 85 (A): N 120.542 120.542 121.049 -0.507 RESID 85 (A): HA 4.037 4.037 3.838 0.199 RESID 85 (A): CA 54.979 54.979 54.817 0.162 RESID 85 (A): CB 18.500 18.500 18.110 0.390 RESID 85 (A): H 8.274 8.274 7.992 0.282 RESID 86 (K): N 116.920 116.920 118.531 -1.611 RESID 86 (K): HA 3.887 3.887 3.771 0.116 RESID 86 (K): CA 60.060 60.060 58.255 1.805 RESID 86 (K): CB 32.300 32.300 31.293 1.007 RESID 86 (K): H 8.265 8.265 7.536 0.729 RESID 87 (S): N 113.664 113.664 114.924 -1.260 RESID 87 (S): HA 4.312 4.312 4.070 0.242 RESID 87 (S): CA 61.330 61.330 61.111 0.219 RESID 87 (S): CB 62.900 62.900 62.513 0.387 RESID 87 (S): H 7.926 7.926 7.607 0.319 RESID 88 (K): N 120.310 120.310 120.820 -0.510 RESID 88 (K): HA 4.386 4.386 3.983 0.403 RESID 88 (K): CA 57.344 57.344 59.107 -1.763 RESID 88 (K): CB 31.800 31.800 32.232 -0.432 RESID 88 (K): H 7.859 7.859 7.630 0.229 RESID 89 (L): N 119.648 119.648 121.635 -1.987 RESID 89 (L): HA 4.101 4.101 3.924 0.177 RESID 89 (L): CA 58.067 58.067 57.701 0.366 RESID 89 (L): CB 41.500 41.500 40.854 0.646 RESID 89 (L): H 8.158 8.158 7.744 0.414 RESID 90 (N): N 117.422 117.422 116.956 0.466 RESID 90 (N): HA 4.398 4.398 4.334 0.064 RESID 90 (N): CA 57.059 57.059 56.791 0.268 RESID 90 (N): CB 38.500 38.500 38.427 0.073 RESID 90 (N): H 8.240 8.240 7.916 0.324 RESID 91 (D): N 119.945 119.945 118.703 1.242 RESID 91 (D): HA 4.441 4.441 4.389 0.052 RESID 91 (D): CA 57.344 57.344 58.025 -0.681 RESID 91 (D): CB 40.300 40.300 40.681 -0.381 RESID 91 (D): H 8.111 8.111 7.553 0.558 RESID 92 (A): N 123.226 123.226 122.001 1.225 RESID 92 (A): HA 4.174 4.174 4.166 0.008 RESID 92 (A): CA 55.373 55.373 54.757 0.616 RESID 92 (A): CB 18.300 18.300 18.396 -0.096 RESID 92 (A): H 8.240 8.240 7.440 0.800 RESID 93 (V): N 117.940 117.940 119.380 -1.440 RESID 93 (V): HA 3.599 3.599 3.541 0.058 RESID 93 (V): CA 66.893 66.893 66.735 0.158 RESID 93 (V): CB 31.613 31.613 31.665 -0.052 RESID 93 (V): H 8.410 8.410 8.225 0.185 RESID 94 (E): N 120.610 120.610 119.264 1.346 RESID 94 (E): HA 4.050 4.050 3.960 0.090 RESID 94 (E): CA 59.600 59.600 59.611 -0.012 RESID 94 (E): CB 29.600 29.600 29.415 0.185 RESID 94 (E): H 8.289 8.289 7.916 0.373 RESID 95 (Y): N 120.241 120.241 118.835 1.406 RESID 95 (Y): HA 4.270 4.270 4.235 0.035 RESID 95 (Y): CA 61.300 61.300 61.498 -0.198 RESID 95 (Y): CB 38.700 38.700 38.856 -0.156 RESID 95 (Y): H 8.186 8.186 7.414 0.772 RESID 96 (V): N 116.942 116.942 118.221 -1.279 RESID 96 (V): HA 3.546 3.546 3.507 0.039 RESID 96 (V): CA 66.070 66.070 66.575 -0.505 RESID 96 (V): CB 31.745 31.745 31.667 0.078 RESID 96 (V): H 8.394 8.394 8.222 0.172 RESID 97 (S): N 113.924 113.924 115.042 -1.118 RESID 97 (S): HA 4.145 4.145 4.307 -0.162 RESID 97 (S): CA 61.393 61.393 61.667 -0.274 RESID 97 (S): CB 63.415 63.415 62.911 0.504 RESID 97 (S): H 8.433 8.433 8.671 -0.238 RESID 98 (G): N 107.509 107.509 109.210 -1.701 RESID 98 (G): CA 46.298 46.298 46.287 0.011 RESID 98 (G): H 7.899 7.899 7.679 0.220 RESID 99 (R): N 119.471 119.471 120.531 -1.060 RESID 99 (R): HA 4.268 4.268 4.484 -0.216 RESID 99 (R): CA 56.527 56.527 56.181 0.346 RESID 99 (R): CB 30.300 30.300 30.837 -0.537 RESID 99 (R): H 7.696 7.696 7.716 -0.020 RESID 100 (V): N 117.316 117.316 122.060 -4.744 RESID 100 (V): HA 3.960 3.960 4.016 -0.056 RESID 100 (V): CA 63.400 63.400 61.703 1.697 RESID 100 (V): CB 32.320 32.320 29.237 3.083 RESID 100 (V): H 7.906 7.906 7.324 0.582 RESID 101 (H): N 119.155 119.155 123.500 -4.345 RESID 101 (H): HA 4.701 4.701 4.266 0.435 RESID 101 (H): CA 56.200 56.200 58.067 -1.867 RESID 101 (H): CB 30.048 30.048 30.670 -0.622 RESID 101 (H): H 8.130 8.130 8.232 -0.102 RESID 102 (G): N 109.145 109.145 114.012 -4.867 RESID 102 (G): CA 45.333 45.333 44.695 0.638 RESID 102 (G): H 8.086 8.086 8.148 -0.062 RESID 103 (E): N 119.345 119.345 121.054 -1.709 RESID 103 (E): HA 4.330 4.330 4.552 -0.222 RESID 103 (E): CA 62.300 62.300 56.604 5.696 RESID 103 (E): CB 32.754 32.754 30.566 2.188 RESID 103 (E): H 7.932 7.932 8.289 -0.357 RESID 104 (E): N 122.105 122.105 123.425 -1.320 RESID 104 (E): HA 4.272 4.272 4.496 -0.224 RESID 104 (E): CA 56.232 56.232 56.106 0.126 RESID 104 (E): CB 30.500 30.500 31.846 -1.346 RESID 104 (E): H 8.325 8.325 8.244 0.081 RESID 105 (D): N 124.188 124.188 120.721 3.467 RESID 105 (D): HA 4.610 4.610 5.066 -0.456 RESID 105 (D): CA 54.520 54.520 52.127 2.393 RESID 105 (D): CB 40.700 40.700 40.917 -0.217 RESID 105 (D): H 8.077 8.077 8.242 -0.165 RESID 106 (P): HA 4.484 4.484 4.582 -0.098 RESID 106 (P): CA 63.824 63.824 62.754 1.070 RESID 106 (P): CB 32.200 32.200 32.384 -0.184 RESID 107 (T): N 111.950 111.950 109.691 2.259 RESID 107 (T): HA 4.273 4.273 4.282 -0.009 RESID 107 (T): CA 62.700 62.700 62.039 0.661 RESID 107 (T): CB 69.400 69.400 69.550 -0.150 RESID 107 (T): H 8.339 8.339 7.823 0.516 RESID 108 (K): N 123.349 123.349 122.745 0.604 RESID 108 (K): HA 4.357 4.357 4.177 0.180 RESID 108 (K): CA 56.000 56.000 56.510 -0.510 RESID 108 (K): CB 32.800 32.800 32.504 0.296 RESID 108 (K): H 7.727 7.727 8.526 -0.799 N HA C CA CB H RESID 4 (A): 0.248 -1.033 ----- 1.125 -1.653 -1.376 RESID 5 (G): -1.326 ----- ----- 0.602 ----- -0.646 RESID 6 (R): -0.953 -0.587 ----- ----- ----- -0.760 RESID 7 (K): 3.341 -0.795 ----- 0.124 -1.814 -0.794 RESID 8 (G): ----- ----- ----- ----- ----- -0.070 RESID 9 (F): 2.898 0.313 ----- -2.474 0.575 0.064 RESID 10 (G): 10.218 ----- ----- 0.504 ----- -1.107 RESID 11 (E): 0.000 -0.603 ----- 0.891 -2.192 -0.986 RESID 12 (K): 2.123 -0.887 ----- 0.988 -1.714 -0.458 RESID 13 (A): 1.686 -0.177 ----- 1.315 -0.544 0.098 RESID 14 (S): -0.229 0.006 ----- 0.175 0.128 -0.180 RESID 15 (E): 1.640 -0.148 ----- -8.487 -0.133 -0.360 RESID 16 (A): 0.580 -0.437 ----- 0.690 -0.906 0.076 RESID 17 (L): 0.429 -0.420 ----- 0.345 -3.099 -0.032 RESID 18 (K): 1.280 -0.332 ----- -1.104 -0.399 -0.281 RESID 19 (P): ----- 0.048 ----- 0.147 0.091 ----- RESID 20 (D): -0.137 0.027 ----- -0.693 -0.928 0.157 RESID 21 (S): -1.498 0.104 ----- 0.335 -0.060 -0.345 RESID 22 (Q): 0.666 0.302 ----- ----- ----- -0.019 RESID 23 (K): 1.777 0.265 ----- -0.974 -0.725 -0.223 RESID 24 (S): 11.373 -0.089 ----- -0.309 -0.455 -0.177 RESID 25 (Y): -2.493 -0.185 ----- 1.322 -0.840 -0.228 RESID 26 (A): -0.030 0.207 ----- 1.690 0.303 0.380 RESID 27 (E): -0.980 0.000 ----- 0.784 0.640 -0.503 RESID 28 (Q): -2.794 -0.219 ----- 1.509 -0.186 -0.137 RESID 29 (G): -0.893 ----- ----- 1.135 ----- 0.265 RESID 30 (K): 1.057 -0.113 ----- 2.002 -4.441 0.234 RESID 31 (E): 0.006 0.184 ----- 2.581 3.018 -0.050 RESID 32 (Y): -2.648 -0.089 ----- 1.225 1.025 0.253 RESID 33 (I): -2.352 -0.363 ----- 0.329 0.457 0.267 RESID 34 (T): -5.154 -0.127 ----- 2.144 -1.363 -0.165 RESID 35 (D): 2.243 -0.122 ----- 1.013 -0.547 -0.432 RESID 36 (K): 0.995 0.109 ----- 0.067 -0.093 0.156 RESID 37 (A): 0.439 -0.322 ----- 1.961 -0.700 -0.029 RESID 38 (D): -2.004 -0.073 ----- 0.541 -0.406 -0.035 RESID 39 (K): -6.426 -0.284 ----- 1.252 0.180 -0.550 RESID 40 (V): 6.926 0.488 ----- -0.070 1.896 -0.116 RESID 41 (A): 3.858 -0.262 ----- 0.994 -0.486 0.659 RESID 42 (G): -4.750 ----- ----- 0.379 ----- 0.127 RESID 43 (K): 2.859 -0.368 ----- 0.792 -0.036 -0.118 RESID 44 (V): 6.481 -0.357 ----- 0.938 0.738 -0.004 RESID 45 (Q): 3.686 -0.540 ----- 0.732 -1.008 0.433 RESID 46 (P): ----- 0.158 ----- -1.801 1.014 ----- RESID 47 (E): 3.745 0.287 ----- -2.024 1.057 -0.278 RESID 48 (D): 4.155 -0.152 ----- 2.153 -11.427 0.184 RESID 49 (N): 2.059 0.016 ----- -1.938 1.142 -0.197 RESID 50 (K): 2.424 0.125 ----- ----- ----- -0.197 RESID 51 (G): 1.749 ----- ----- -0.118 ----- 0.186 RESID 52 (V): -0.448 -0.302 ----- 0.255 -0.163 -0.106 RESID 53 (F): 1.168 0.377 ----- -1.886 0.882 -0.184 RESID 54 (Q): -2.275 0.129 ----- 1.072 -2.452 -0.112 RESID 55 (G): 1.747 ----- ----- 0.272 ----- -0.399 RESID 56 (V): ----- ----- ----- ----- ----- -0.353 RESID 57 (H): -5.237 -0.404 ----- ----- ----- -0.156 RESID 58 (D): 2.959 -0.006 ----- ----- ----- -0.037 RESID 59 (S): 1.270 0.316 ----- -0.692 1.159 -0.446 RESID 60 (A): -1.493 -0.093 ----- 0.542 -0.190 -0.063 RESID 61 (E): 1.311 -0.112 ----- -0.004 -1.334 0.325 RESID 62 (K): 2.627 -0.125 ----- 0.969 -1.538 -0.193 RESID 63 (G): 1.200 ----- ----- 0.543 ----- 0.532 RESID 64 (K): -1.360 -0.142 ----- 0.343 -0.121 -0.157 RESID 65 (D): -0.316 -0.117 ----- 0.170 -1.840 -0.004 RESID 66 (N): 0.015 -0.069 ----- 0.704 -1.475 -0.275 RESID 67 (A): 0.470 0.167 ----- 0.607 -0.449 0.517 RESID 68 (E): 1.016 0.267 ----- -0.587 0.286 0.212 RESID 69 (G): 2.023 ----- ----- 0.423 ----- 0.319 RESID 70 (Q): 1.610 0.047 ----- 0.377 -1.194 -0.255 RESID 71 (G): -0.614 ----- ----- 0.676 ----- -0.065 RESID 72 (E): 1.604 0.487 ----- -0.692 0.975 -0.166 RESID 73 (S): 1.896 0.360 ----- -3.046 1.972 0.017 RESID 74 (L): 3.945 0.193 ----- 1.714 1.500 0.855 RESID 75 (A): -1.395 0.155 ----- -0.705 0.534 -0.010 RESID 76 (D): -0.314 0.168 ----- -0.902 0.028 -0.103 RESID 77 (Q): 1.826 0.296 ----- -0.934 1.299 0.009 RESID 78 (A): -1.062 0.038 ----- -0.285 0.524 1.054 RESID 79 (R): -1.062 0.018 ----- -0.266 0.062 -0.192 RESID 80 (D): 0.852 0.089 ----- -0.838 -0.590 0.114 RESID 81 (Y): -0.329 0.030 ----- 0.825 -0.054 0.636 RESID 82 (M): -1.371 0.296 ----- -1.421 0.561 -0.210 RESID 83 (G): 2.276 ----- ----- 0.039 ----- 0.577 RESID 84 (A): 1.602 0.066 ----- 0.431 0.372 0.708 RESID 85 (A): -0.507 0.199 ----- 0.162 0.390 0.282 RESID 86 (K): -1.611 0.116 ----- 1.805 1.007 0.729 RESID 87 (S): -1.260 0.242 ----- 0.219 0.387 0.319 RESID 88 (K): -0.510 0.403 ----- -1.763 -0.432 0.229 RESID 89 (L): -1.987 0.177 ----- 0.366 0.646 0.414 RESID 90 (N): 0.466 0.064 ----- 0.268 0.073 0.324 RESID 91 (D): 1.242 0.052 ----- -0.681 -0.381 0.558 RESID 92 (A): 1.225 0.008 ----- 0.616 -0.096 0.800 RESID 93 (V): -1.440 0.058 ----- 0.158 -0.052 0.185 RESID 94 (E): 1.346 0.090 ----- -0.012 0.185 0.373 RESID 95 (Y): 1.406 0.035 ----- -0.198 -0.156 0.772 RESID 96 (V): -1.279 0.039 ----- -0.505 0.078 0.172 RESID 97 (S): -1.118 -0.162 ----- -0.274 0.504 -0.238 RESID 98 (G): -1.701 ----- ----- 0.011 ----- 0.220 RESID 99 (R): -1.060 -0.216 ----- 0.346 -0.537 -0.020 RESID 100 (V): -4.744 -0.056 ----- 1.697 3.083 0.582 RESID 101 (H): -4.345 0.435 ----- -1.867 -0.622 -0.102 RESID 102 (G): -4.867 ----- ----- 0.638 ----- -0.062 RESID 103 (E): -1.709 -0.222 ----- 5.696 2.188 -0.357 RESID 104 (E): -1.320 -0.224 ----- 0.126 -1.346 0.081 RESID 105 (D): 3.467 -0.456 ----- 2.393 -0.217 -0.165 RESID 106 (P): ----- -0.098 ----- 1.070 -0.184 ----- RESID 107 (T): 2.259 -0.009 ----- 0.661 -0.150 0.516 RESID 108 (K): 0.604 0.180 ----- -0.510 0.296 -0.799 DATA CS_STAT_INFO N RMS: 2.823 ppm Count: 100 Average Difference: -0.430 +/- 2.805 ppm DATA CS_STAT_INFO HA RMS: 0.294 ppm Count: 118 Average Difference: 0.041 +/- 0.293 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.501 ppm Count: 98 Average Difference: -0.213 +/- 1.493 ppm DATA CS_STAT_INFO CB RMS: 1.703 ppm Count: 86 Average Difference: 0.238 +/- 1.696 ppm DATA CS_STAT_INFO HN RMS: 0.416 ppm Count: 103 Average Difference: 0.004 +/- 0.418 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 3 (D): HA 4.610 4.610 4.768 -0.158 RESID 3 (D): H 8.330 8.330 8.731 -0.401 RESID 4 (A): N 124.218 124.218 123.150 1.068 RESID 4 (A): HA 4.260 4.260 4.404 -0.144 RESID 4 (A): CA 53.000 53.000 52.209 0.791 RESID 4 (A): CB 18.965 18.965 20.078 -1.113 RESID 4 (A): H 8.180 8.180 8.003 0.177 RESID 5 (G): N 107.349 107.349 107.102 0.247 RESID 5 (G): CA 45.100 45.100 44.574 0.526 RESID 5 (G): H 8.344 8.344 8.018 0.326 RESID 6 (R): N 119.351 119.351 121.842 -2.491 RESID 6 (R): HA 4.270 4.270 4.773 -0.503 RESID 6 (R): H 7.971 7.971 8.723 -0.752 RESID 7 (K): N 122.700 122.700 116.843 5.857 RESID 7 (K): HA 4.280 4.280 4.380 -0.100 RESID 7 (K): CA 56.400 56.400 56.490 -0.090 RESID 7 (K): CB 32.900 32.900 34.036 -1.136 RESID 7 (K): H 8.034 8.034 8.496 -0.462 RESID 8 (G): H 8.340 8.340 8.104 0.236 RESID 9 (F): N 122.017 122.017 119.428 2.589 RESID 9 (F): HA 4.620 4.620 4.128 0.492 RESID 9 (F): CA 56.000 56.000 58.907 -2.907 RESID 9 (F): CB 39.950 39.950 38.807 1.143 RESID 9 (F): H 8.093 8.093 8.367 -0.274 RESID 10 (G): N 120.389 120.389 107.831 12.558 RESID 10 (G): CA 45.554 45.554 45.197 0.357 RESID 10 (G): H 7.996 7.996 8.298 -0.302 RESID 11 (E): N 120.847 120.847 119.618 1.229 RESID 11 (E): HA 4.260 4.260 4.139 0.121 RESID 11 (E): CA 57.061 57.061 56.788 0.273 RESID 11 (E): CB 30.200 30.200 29.611 0.589 RESID 11 (E): H 8.168 8.168 8.208 -0.040 RESID 12 (K): N 121.524 121.524 120.060 1.464 RESID 12 (K): HA 4.280 4.280 4.507 -0.227 RESID 12 (K): CA 56.552 56.552 55.677 0.875 RESID 12 (K): CB 32.800 32.800 33.561 -0.761 RESID 12 (K): H 8.273 8.273 8.193 0.080 RESID 13 (A): N 124.765 124.765 122.488 2.277 RESID 13 (A): HA 4.260 4.260 5.056 -0.796 RESID 13 (A): CA 53.056 53.056 51.553 1.502 RESID 13 (A): CB 18.900 18.900 20.139 -1.239 RESID 13 (A): H 8.288 8.288 8.679 -0.391 RESID 14 (S): N 114.047 114.047 114.733 -0.686 RESID 14 (S): HA 4.342 4.342 4.911 -0.569 RESID 14 (S): CA 58.918 58.918 57.791 1.127 RESID 14 (S): CB 63.539 63.539 64.706 -1.167 RESID 14 (S): H 8.145 8.145 8.813 -0.668 RESID 15 (E): N 122.145 122.145 120.187 1.958 RESID 15 (E): HA 4.260 4.260 4.667 -0.407 RESID 15 (E): CA 48.017 48.017 56.499 -8.482 RESID 15 (E): CB 30.341 30.341 29.910 0.431 RESID 15 (E): H 8.223 8.223 8.770 -0.547 RESID 16 (A): N 123.491 123.491 122.380 1.111 RESID 16 (A): HA 4.284 4.284 4.065 0.219 RESID 16 (A): CA 52.500 52.500 52.990 -0.490 RESID 16 (A): CB 19.200 19.200 18.091 1.109 RESID 16 (A): H 8.033 8.033 8.238 -0.205 RESID 17 (L): N 120.066 120.066 120.679 -0.613 RESID 17 (L): HA 4.334 4.334 5.134 -0.800 RESID 17 (L): CA 54.900 54.900 55.206 -0.306 RESID 17 (L): CB 42.300 42.300 43.999 -1.699 RESID 17 (L): H 7.901 7.901 8.758 -0.857 RESID 18 (K): N 122.658 122.658 119.632 3.026 RESID 18 (K): HA 4.280 4.280 4.659 -0.379 RESID 18 (K): CA 54.000 54.000 54.914 -0.914 RESID 18 (K): CB 32.637 32.637 32.130 0.507 RESID 18 (K): H 8.081 8.081 8.344 -0.263 RESID 19 (P): HA 4.427 4.427 4.508 -0.081 RESID 19 (P): CA 63.300 63.300 62.731 0.569 RESID 19 (P): CB 31.900 31.900 32.096 -0.196 RESID 20 (D): N 119.912 119.912 116.860 3.052 RESID 20 (D): HA 4.571 4.571 4.530 0.041 RESID 20 (D): CA 54.500 54.500 54.625 -0.125 RESID 20 (D): CB 40.900 40.900 40.712 0.188 RESID 20 (D): H 8.398 8.398 8.419 -0.021 RESID 21 (S): N 115.552 115.552 115.351 0.201 RESID 21 (S): HA 4.513 4.513 4.553 -0.040 RESID 21 (S): CA 58.726 58.726 57.828 0.898 RESID 21 (S): CB 63.709 63.709 64.676 -0.967 RESID 21 (S): H 8.113 8.113 8.118 -0.005 RESID 22 (Q): N 119.920 119.920 120.170 -0.250 RESID 22 (Q): HA 4.280 4.280 4.695 -0.415 RESID 22 (Q): H 8.224 8.224 8.516 -0.292 RESID 23 (K): N 121.734 121.734 120.919 0.815 RESID 23 (K): HA 4.280 4.280 4.471 -0.191 RESID 23 (K): CA 56.173 56.173 56.364 -0.191 RESID 23 (K): CB 30.593 30.593 32.920 -2.327 RESID 23 (K): H 8.415 8.415 8.511 -0.096 RESID 24 (S): N 126.408 126.408 114.507 11.901 RESID 24 (S): HA 4.510 4.510 4.872 -0.362 RESID 24 (S): CA 57.341 57.341 57.992 -0.651 RESID 24 (S): CB 63.800 63.800 63.918 -0.118 RESID 24 (S): H 7.595 7.595 8.220 -0.625 RESID 25 (Y): N 120.790 120.790 119.215 1.575 RESID 25 (Y): HA 4.456 4.456 4.598 -0.142 RESID 25 (Y): CA 59.736 59.736 57.837 1.899 RESID 25 (Y): CB 38.069 38.069 39.327 -1.258 RESID 25 (Y): H 8.370 8.370 8.120 0.250 RESID 26 (A): N 122.684 122.684 124.777 -2.093 RESID 26 (A): HA 4.164 4.164 4.342 -0.178 RESID 26 (A): CA 54.000 54.000 52.776 1.224 RESID 26 (A): CB 18.900 18.900 19.810 -0.910 RESID 26 (A): H 8.405 8.405 8.606 -0.201 RESID 27 (E): N 118.504 118.504 116.784 1.720 RESID 27 (E): HA 4.116 4.116 3.928 0.188 RESID 27 (E): CA 58.000 58.000 58.053 -0.054 RESID 27 (E): CB 30.000 30.000 29.133 0.867 RESID 27 (E): H 7.988 7.988 8.779 -0.791 RESID 28 (Q): N 119.735 119.735 117.933 1.802 RESID 28 (Q): HA 4.224 4.224 4.065 0.159 RESID 28 (Q): CA 57.600 57.600 57.261 0.339 RESID 28 (Q): CB 29.400 29.400 29.085 0.315 RESID 28 (Q): H 8.282 8.282 8.173 0.109 RESID 29 (G): N 108.734 108.734 108.470 0.264 RESID 29 (G): CA 46.400 46.400 45.002 1.398 RESID 29 (G): H 8.645 8.645 8.774 -0.129 RESID 30 (K): N 120.800 120.800 119.499 1.301 RESID 30 (K): HA 4.280 4.280 4.844 -0.564 RESID 30 (K): CA 57.992 57.992 55.405 2.587 RESID 30 (K): CB 29.800 29.800 34.922 -5.122 RESID 30 (K): H 8.140 8.140 8.824 -0.684 RESID 31 (E): N 119.994 119.994 122.823 -2.829 RESID 31 (E): HA 4.260 4.260 4.643 -0.383 RESID 31 (E): CA 59.400 59.400 55.734 3.666 RESID 31 (E): CB 32.521 32.521 31.337 1.184 RESID 31 (E): H 8.039 8.039 8.597 -0.558 RESID 32 (Y): N 119.254 119.254 119.282 -0.028 RESID 32 (Y): HA 4.630 4.630 4.831 -0.201 RESID 32 (Y): CA 58.020 58.020 57.818 0.202 RESID 32 (Y): CB 39.160 39.160 40.239 -1.079 RESID 32 (Y): H 7.994 7.994 8.422 -0.428 RESID 33 (I): N 121.600 121.600 124.325 -2.725 RESID 33 (I): HA 4.024 4.024 4.472 -0.448 RESID 33 (I): CA 62.100 62.100 61.281 0.819 RESID 33 (I): CB 38.300 38.300 38.765 -0.465 RESID 33 (I): H 8.260 8.260 8.427 -0.167 RESID 34 (T): N 115.849 115.849 120.839 -4.990 RESID 34 (T): HA 4.480 4.480 4.474 0.006 RESID 34 (T): CA 63.600 63.600 61.382 2.218 RESID 34 (T): CB 69.300 69.300 70.300 -1.000 RESID 34 (T): H 8.082 8.082 8.410 -0.328 RESID 35 (D): N 122.190 122.190 124.268 -2.078 RESID 35 (D): HA 4.554 4.554 4.935 -0.381 RESID 35 (D): CA 55.400 55.400 54.120 1.280 RESID 35 (D): CB 41.500 41.500 42.280 -0.780 RESID 35 (D): H 8.102 8.102 8.633 -0.531 RESID 36 (K): N 119.451 119.451 120.703 -1.252 RESID 36 (K): HA 4.210 4.210 4.666 -0.456 RESID 36 (K): CA 56.500 56.500 55.879 0.621 RESID 36 (K): CB 32.500 32.500 34.250 -1.750 RESID 36 (K): H 7.983 7.983 8.383 -0.400 RESID 37 (A): N 123.038 123.038 123.433 -0.395 RESID 37 (A): HA 4.181 4.181 4.365 -0.184 RESID 37 (A): CA 53.600 53.600 52.297 1.303 RESID 37 (A): CB 18.800 18.800 19.276 -0.475 RESID 37 (A): H 8.241 8.241 8.345 -0.104 RESID 38 (D): N 118.323 118.323 119.506 -1.183 RESID 38 (D): HA 4.504 4.504 4.452 0.052 RESID 38 (D): CA 55.100 55.100 54.777 0.323 RESID 38 (D): CB 41.000 41.000 41.137 -0.137 RESID 38 (D): H 8.144 8.144 8.355 -0.211 RESID 39 (K): N 120.011 120.011 117.953 2.058 RESID 39 (K): HA 4.275 4.275 4.073 0.202 RESID 39 (K): CA 56.900 56.900 57.333 -0.433 RESID 39 (K): CB 32.754 32.754 32.355 0.399 RESID 39 (K): H 7.960 7.960 8.269 -0.309 RESID 40 (V): N 119.113 119.113 118.157 0.956 RESID 40 (V): HA 4.044 4.044 4.163 -0.119 RESID 40 (V): CA 62.900 62.900 63.052 -0.152 RESID 40 (V): CB 32.500 32.500 32.326 0.174 RESID 40 (V): H 7.948 7.948 8.266 -0.318 RESID 41 (A): N 125.220 125.220 122.919 2.301 RESID 41 (A): HA 4.294 4.294 4.787 -0.493 RESID 41 (A): CA 52.900 52.900 51.764 1.136 RESID 41 (A): CB 19.100 19.100 20.447 -1.347 RESID 41 (A): H 8.168 8.168 7.937 0.231 RESID 42 (G): N 107.007 107.007 107.579 -0.572 RESID 42 (G): CA 45.400 45.400 45.608 -0.208 RESID 42 (G): H 8.130 8.130 8.214 -0.084 RESID 43 (K): N 122.310 122.310 121.666 0.644 RESID 43 (K): HA 4.371 4.371 4.534 -0.163 RESID 43 (K): CA 56.000 56.000 56.097 -0.097 RESID 43 (K): CB 33.000 33.000 33.096 -0.096 RESID 43 (K): H 8.253 8.253 8.124 0.129 RESID 44 (V): N 120.734 120.734 119.098 1.636 RESID 44 (V): HA 4.140 4.140 4.179 -0.039 RESID 44 (V): CA 62.000 62.000 62.695 -0.695 RESID 44 (V): CB 32.700 32.700 32.651 0.049 RESID 44 (V): H 8.026 8.026 7.773 0.253 RESID 45 (Q): N 124.893 124.893 120.069 4.824 RESID 45 (Q): HA 4.280 4.280 4.195 0.085 RESID 45 (Q): CA 53.400 53.400 55.773 -2.373 RESID 45 (Q): CB 29.000 29.000 27.446 1.554 RESID 45 (Q): H 8.385 8.385 8.156 0.229 RESID 46 (P): HA 4.171 4.171 4.383 -0.212 RESID 46 (P): CA 61.800 61.800 63.389 -1.589 RESID 46 (P): CB 32.929 32.929 32.397 0.532 RESID 47 (E): N 123.526 123.526 121.798 1.728 RESID 47 (E): HA 4.260 4.260 3.925 0.335 RESID 47 (E): CA 56.200 56.200 57.288 -1.088 RESID 47 (E): CB 30.700 30.700 29.821 0.879 RESID 47 (E): H 8.039 8.039 8.415 -0.376 RESID 48 (D): N 122.131 122.131 118.652 3.479 RESID 48 (D): HA 4.598 4.598 4.349 0.249 RESID 48 (D): CA 56.330 56.330 55.684 0.646 RESID 48 (D): CB 30.700 30.700 39.460 -8.760 RESID 48 (D): H 8.402 8.402 8.502 -0.100 RESID 49 (N): N 121.154 121.154 118.160 2.994 RESID 49 (N): HA 4.700 4.700 4.773 -0.073 RESID 49 (N): CA 51.600 51.600 53.596 -1.996 RESID 49 (N): CB 41.573 41.573 39.073 2.500 RESID 49 (N): H 8.338 8.338 8.251 0.087 RESID 50 (K): N 120.660 120.660 120.258 0.402 RESID 50 (K): HA 4.299 4.299 4.721 -0.422 RESID 50 (K): H 8.247 8.247 7.995 0.252 RESID 51 (G): N 108.915 108.915 107.726 1.189 RESID 51 (G): CA 45.400 45.400 44.304 1.095 RESID 51 (G): H 8.320 8.320 8.013 0.307 RESID 52 (V): N 118.906 118.906 115.828 3.078 RESID 52 (V): HA 4.046 4.046 3.886 0.160 RESID 52 (V): CA 62.400 62.400 63.139 -0.739 RESID 52 (V): CB 32.500 32.500 30.920 1.580 RESID 52 (V): H 7.836 7.836 8.179 -0.343 RESID 53 (F): N 123.002 123.002 120.190 2.812 RESID 53 (F): HA 4.648 4.648 4.681 -0.033 RESID 53 (F): CA 57.600 57.600 57.359 0.241 RESID 53 (F): CB 39.400 39.400 39.774 -0.374 RESID 53 (F): H 8.284 8.284 7.862 0.422 RESID 54 (Q): N 122.278 122.278 124.763 -2.485 RESID 54 (Q): HA 4.313 4.313 4.717 -0.404 RESID 54 (Q): CA 55.800 55.800 54.857 0.943 RESID 54 (Q): CB 29.500 29.500 30.332 -0.833 RESID 54 (Q): H 8.223 8.223 7.969 0.254 RESID 55 (G): N 109.285 109.285 109.634 -0.349 RESID 55 (G): CA 45.200 45.200 45.590 -0.390 RESID 55 (G): H 7.900 7.900 8.747 -0.847 RESID 56 (V): H 7.898 7.898 7.747 0.151 RESID 57 (H): N 120.411 120.411 119.613 0.798 RESID 57 (H): HA 4.249 4.249 4.950 -0.701 RESID 57 (H): H 8.529 8.529 8.420 0.109 RESID 58 (D): N 120.960 120.960 121.506 -0.546 RESID 58 (D): HA 4.610 4.610 4.416 0.194 RESID 58 (D): H 8.234 8.234 8.469 -0.235 RESID 59 (S): N 116.391 116.391 114.379 2.012 RESID 59 (S): HA 4.398 4.398 4.248 0.150 RESID 59 (S): CA 58.500 58.500 58.515 -0.015 RESID 59 (S): CB 63.700 63.700 63.755 -0.055 RESID 59 (S): H 8.248 8.248 8.247 0.001 RESID 60 (A): N 125.620 125.620 123.377 2.243 RESID 60 (A): HA 4.308 4.308 4.372 -0.064 RESID 60 (A): CA 52.800 52.800 52.860 -0.060 RESID 60 (A): CB 19.161 19.161 19.104 0.057 RESID 60 (A): H 8.290 8.290 8.304 -0.014 RESID 61 (E): N 119.550 119.550 117.611 1.939 RESID 61 (E): HA 4.251 4.251 4.110 0.141 RESID 61 (E): CA 56.600 56.600 57.323 -0.723 RESID 61 (E): CB 30.100 30.100 29.684 0.416 RESID 61 (E): H 8.206 8.206 8.275 -0.069 RESID 62 (K): N 122.003 122.003 119.570 2.433 RESID 62 (K): HA 4.300 4.300 4.624 -0.324 RESID 62 (K): CA 56.800 56.800 55.490 1.310 RESID 62 (K): CB 32.900 32.900 32.832 0.068 RESID 62 (K): H 8.157 8.157 8.389 -0.232 RESID 63 (G): N 109.728 109.728 107.951 1.777 RESID 63 (G): CA 45.300 45.300 44.230 1.069 RESID 63 (G): H 8.371 8.371 7.473 0.898 RESID 64 (K): N 120.537 120.537 118.636 1.901 RESID 64 (K): HA 4.340 4.340 4.655 -0.315 RESID 64 (K): CA 56.200 56.200 56.065 0.135 RESID 64 (K): CB 33.000 33.000 34.449 -1.449 RESID 64 (K): H 8.078 8.078 8.441 -0.363 RESID 65 (D): N 120.981 120.981 118.279 2.702 RESID 65 (D): HA 4.590 4.590 4.692 -0.102 RESID 65 (D): CA 54.300 54.300 53.622 0.678 RESID 65 (D): CB 41.200 41.200 40.888 0.312 RESID 65 (D): H 8.336 8.336 7.958 0.378 RESID 66 (N): N 119.056 119.056 119.266 -0.210 RESID 66 (N): HA 4.691 4.691 4.207 0.484 RESID 66 (N): CA 53.200 53.200 53.529 -0.329 RESID 66 (N): CB 39.000 39.000 38.601 0.399 RESID 66 (N): H 8.280 8.280 8.493 -0.213 RESID 67 (A): N 124.164 124.164 126.823 -2.659 RESID 67 (A): HA 4.313 4.313 4.510 -0.197 RESID 67 (A): CA 52.724 52.724 51.373 1.351 RESID 67 (A): CB 19.171 19.171 21.062 -1.891 RESID 67 (A): H 8.248 8.248 7.992 0.256 RESID 68 (E): N 119.599 119.599 118.250 1.349 RESID 68 (E): HA 4.282 4.282 4.369 -0.087 RESID 68 (E): CA 56.812 56.812 55.446 1.366 RESID 68 (E): CB 30.126 30.126 31.089 -0.963 RESID 68 (E): H 8.295 8.295 8.349 -0.054 RESID 69 (G): N 109.616 109.616 108.741 0.875 RESID 69 (G): CA 45.440 45.440 45.420 0.019 RESID 69 (G): H 8.348 8.348 8.465 -0.117 RESID 70 (Q): N 119.476 119.476 120.144 -0.668 RESID 70 (Q): HA 4.388 4.388 4.361 0.027 RESID 70 (Q): CA 55.860 55.860 56.054 -0.194 RESID 70 (Q): CB 29.500 29.500 31.415 -1.915 RESID 70 (Q): H 8.200 8.200 8.298 -0.098 RESID 71 (G): N 109.928 109.928 111.996 -2.068 RESID 71 (G): CA 45.360 45.360 44.828 0.532 RESID 71 (G): H 8.438 8.438 8.505 -0.067 RESID 72 (E): N 120.438 120.438 121.226 -0.788 RESID 72 (E): HA 4.398 4.398 4.352 0.046 RESID 72 (E): CA 56.400 56.400 56.037 0.363 RESID 72 (E): CB 30.700 30.700 30.039 0.661 RESID 72 (E): H 8.296 8.296 8.412 -0.116 RESID 73 (S): N 117.699 117.699 115.372 2.327 RESID 73 (S): HA 4.601 4.601 4.160 0.441 RESID 73 (S): CA 58.011 58.011 60.614 -2.603 RESID 73 (S): CB 64.816 64.816 63.018 1.798 RESID 73 (S): H 8.666 8.666 8.521 0.145 RESID 74 (L): N 125.422 125.422 121.231 4.191 RESID 74 (L): HA 4.241 4.241 4.101 0.140 RESID 74 (L): CA 57.723 57.723 56.510 1.213 RESID 74 (L): CB 42.155 42.155 40.862 1.293 RESID 74 (L): H 8.899 8.899 8.043 0.856 RESID 75 (A): N 120.685 120.685 122.755 -2.070 RESID 75 (A): HA 4.021 4.021 3.892 0.129 RESID 75 (A): CA 54.800 54.800 55.311 -0.511 RESID 75 (A): CB 18.600 18.600 18.195 0.405 RESID 75 (A): H 8.389 8.389 8.428 -0.039 RESID 76 (D): N 117.754 117.754 118.429 -0.675 RESID 76 (D): HA 4.434 4.434 4.290 0.144 RESID 76 (D): CA 56.700 56.700 57.985 -1.285 RESID 76 (D): CB 40.683 40.683 40.568 0.115 RESID 76 (D): H 7.777 7.777 7.875 -0.098 RESID 77 (Q): N 119.402 119.402 117.403 1.999 RESID 77 (Q): HA 4.221 4.221 4.087 0.134 RESID 77 (Q): CA 57.844 57.844 58.658 -0.814 RESID 77 (Q): CB 29.602 29.602 28.364 1.238 RESID 77 (Q): H 8.038 8.038 8.054 -0.016 RESID 78 (A): N 121.376 121.376 122.498 -1.122 RESID 78 (A): HA 4.171 4.171 4.084 0.087 RESID 78 (A): CA 54.550 54.550 54.871 -0.321 RESID 78 (A): CB 18.854 18.854 18.239 0.615 RESID 78 (A): H 8.427 8.427 7.381 1.046 RESID 79 (R): N 117.905 117.905 118.988 -1.083 RESID 79 (R): HA 4.018 4.018 4.051 -0.033 RESID 79 (R): CA 59.293 59.293 58.745 0.548 RESID 79 (R): CB 30.159 30.159 29.779 0.380 RESID 79 (R): H 8.031 8.031 8.217 -0.186 RESID 80 (D): N 120.290 120.290 119.851 0.439 RESID 80 (D): HA 4.561 4.561 4.456 0.105 RESID 80 (D): CA 56.276 56.276 57.583 -1.307 RESID 80 (D): CB 40.500 40.500 40.992 -0.492 RESID 80 (D): H 8.126 8.126 8.107 0.019 RESID 81 (Y): N 120.191 120.191 120.163 0.028 RESID 81 (Y): HA 4.340 4.340 4.312 0.028 RESID 81 (Y): CA 61.119 61.119 60.986 0.133 RESID 81 (Y): CB 38.500 38.500 38.721 -0.221 RESID 81 (Y): H 8.250 8.250 7.646 0.604 RESID 82 (M): N 117.996 117.996 119.629 -1.633 RESID 82 (M): HA 4.222 4.222 4.006 0.216 RESID 82 (M): CA 58.618 58.618 60.162 -1.544 RESID 82 (M): CB 32.875 32.875 32.364 0.512 RESID 82 (M): H 8.354 8.354 8.620 -0.266 RESID 83 (G): N 106.902 106.902 104.700 2.202 RESID 83 (G): CA 47.200 47.200 47.226 -0.026 RESID 83 (G): H 8.365 8.365 7.840 0.525 RESID 84 (A): N 124.830 124.830 123.345 1.485 RESID 84 (A): HA 4.318 4.318 4.337 -0.019 RESID 84 (A): CA 54.278 54.278 53.956 0.322 RESID 84 (A): CB 18.569 18.569 18.259 0.310 RESID 84 (A): H 7.950 7.950 7.342 0.608 RESID 85 (A): N 120.542 120.542 121.487 -0.945 RESID 85 (A): HA 4.037 4.037 4.140 -0.103 RESID 85 (A): CA 54.979 54.979 55.028 -0.049 RESID 85 (A): CB 18.500 18.500 18.318 0.182 RESID 85 (A): H 8.274 8.274 8.310 -0.036 RESID 86 (K): N 116.920 116.920 119.463 -2.543 RESID 86 (K): HA 3.887 3.887 4.004 -0.117 RESID 86 (K): CA 60.060 60.060 59.680 0.380 RESID 86 (K): CB 32.300 32.300 32.294 0.006 RESID 86 (K): H 8.265 8.265 7.756 0.509 RESID 87 (S): N 113.664 113.664 115.384 -1.720 RESID 87 (S): HA 4.312 4.312 4.152 0.160 RESID 87 (S): CA 61.330 61.330 61.870 -0.540 RESID 87 (S): CB 62.900 62.900 62.998 -0.098 RESID 87 (S): H 7.926 7.926 7.854 0.072 RESID 88 (K): N 120.310 120.310 121.045 -0.735 RESID 88 (K): HA 4.386 4.386 4.089 0.297 RESID 88 (K): CA 57.344 57.344 59.184 -1.840 RESID 88 (K): CB 31.800 31.800 32.512 -0.712 RESID 88 (K): H 7.859 7.859 7.692 0.167 RESID 89 (L): N 119.648 119.648 121.285 -1.637 RESID 89 (L): HA 4.101 4.101 4.001 0.100 RESID 89 (L): CA 58.067 58.067 57.875 0.192 RESID 89 (L): CB 41.500 41.500 40.967 0.533 RESID 89 (L): H 8.158 8.158 7.874 0.284 RESID 90 (N): N 117.422 117.422 117.287 0.135 RESID 90 (N): HA 4.398 4.398 4.381 0.017 RESID 90 (N): CA 57.059 57.059 56.509 0.550 RESID 90 (N): CB 38.500 38.500 38.161 0.339 RESID 90 (N): H 8.240 8.240 8.038 0.202 RESID 91 (D): N 119.945 119.945 118.835 1.110 RESID 91 (D): HA 4.441 4.441 4.479 -0.038 RESID 91 (D): CA 57.344 57.344 57.572 -0.228 RESID 91 (D): CB 40.300 40.300 40.676 -0.376 RESID 91 (D): H 8.111 8.111 7.636 0.475 RESID 92 (A): N 123.226 123.226 122.068 1.158 RESID 92 (A): HA 4.174 4.174 4.273 -0.099 RESID 92 (A): CA 55.373 55.373 54.825 0.548 RESID 92 (A): CB 18.300 18.300 18.447 -0.147 RESID 92 (A): H 8.240 8.240 7.480 0.760 RESID 93 (V): N 117.940 117.940 119.213 -1.273 RESID 93 (V): HA 3.599 3.599 3.513 0.086 RESID 93 (V): CA 66.893 66.893 66.979 -0.086 RESID 93 (V): CB 31.613 31.613 31.532 0.081 RESID 93 (V): H 8.410 8.410 8.187 0.223 RESID 94 (E): N 120.610 120.610 119.149 1.461 RESID 94 (E): HA 4.050 4.050 3.952 0.098 RESID 94 (E): CA 59.600 59.600 59.435 0.165 RESID 94 (E): CB 29.600 29.600 29.286 0.314 RESID 94 (E): H 8.289 8.289 7.908 0.381 RESID 95 (Y): N 120.241 120.241 118.826 1.415 RESID 95 (Y): HA 4.270 4.270 4.259 0.011 RESID 95 (Y): CA 61.300 61.300 60.769 0.531 RESID 95 (Y): CB 38.700 38.700 38.758 -0.058 RESID 95 (Y): H 8.186 8.186 7.383 0.803 RESID 96 (V): N 116.942 116.942 118.902 -1.960 RESID 96 (V): HA 3.546 3.546 3.570 -0.024 RESID 96 (V): CA 66.070 66.070 66.602 -0.532 RESID 96 (V): CB 31.745 31.745 31.689 0.056 RESID 96 (V): H 8.394 8.394 8.322 0.072 RESID 97 (S): N 113.924 113.924 115.212 -1.288 RESID 97 (S): HA 4.145 4.145 4.262 -0.117 RESID 97 (S): CA 61.393 61.393 61.749 -0.356 RESID 97 (S): CB 63.415 63.415 62.691 0.724 RESID 97 (S): H 8.433 8.433 8.692 -0.259 RESID 98 (G): N 107.509 107.509 109.235 -1.726 RESID 98 (G): CA 46.298 46.298 46.280 0.018 RESID 98 (G): H 7.899 7.899 7.717 0.182 RESID 99 (R): N 119.471 119.471 120.711 -1.240 RESID 99 (R): HA 4.268 4.268 4.372 -0.104 RESID 99 (R): CA 56.527 56.527 56.769 -0.242 RESID 99 (R): CB 30.300 30.300 30.185 0.115 RESID 99 (R): H 7.696 7.696 7.937 -0.241 RESID 100 (V): N 117.316 117.316 120.372 -3.056 RESID 100 (V): HA 3.960 3.960 3.773 0.187 RESID 100 (V): CA 63.400 63.400 64.823 -1.423 RESID 100 (V): CB 32.320 32.320 31.610 0.710 RESID 100 (V): H 7.906 7.906 7.525 0.381 RESID 101 (H): N 119.155 119.155 118.349 0.806 RESID 101 (H): HA 4.701 4.701 4.348 0.353 RESID 101 (H): CA 56.200 56.200 58.005 -1.805 RESID 101 (H): CB 30.048 30.048 30.309 -0.261 RESID 101 (H): H 8.130 8.130 7.722 0.408 RESID 102 (G): N 109.145 109.145 106.979 2.166 RESID 102 (G): CA 45.333 45.333 44.844 0.489 RESID 102 (G): H 8.086 8.086 8.009 0.077 RESID 103 (E): N 119.345 119.345 121.875 -2.530 RESID 103 (E): HA 4.330 4.330 4.428 -0.098 RESID 103 (E): CA 62.300 62.300 56.135 6.165 RESID 103 (E): CB 32.754 32.754 31.631 1.123 RESID 103 (E): H 7.932 7.932 8.236 -0.304 RESID 104 (E): N 122.105 122.105 121.333 0.772 RESID 104 (E): HA 4.272 4.272 4.596 -0.324 RESID 104 (E): CA 56.232 56.232 56.526 -0.294 RESID 104 (E): CB 30.500 30.500 30.634 -0.134 RESID 104 (E): H 8.325 8.325 8.474 -0.149 RESID 105 (D): N 124.188 124.188 123.063 1.125 RESID 105 (D): HA 4.610 4.610 4.721 -0.111 RESID 105 (D): CA 54.520 54.520 53.014 1.506 RESID 105 (D): CB 40.700 40.700 41.381 -0.681 RESID 105 (D): H 8.077 8.077 8.537 -0.460 RESID 106 (P): HA 4.484 4.484 4.598 -0.114 RESID 106 (P): CA 63.824 63.824 62.853 0.971 RESID 106 (P): CB 32.200 32.200 32.529 -0.329 RESID 107 (T): N 111.950 111.950 112.623 -0.673 RESID 107 (T): HA 4.273 4.273 4.258 0.015 RESID 107 (T): CA 62.700 62.700 61.880 0.820 RESID 107 (T): CB 69.400 69.400 69.102 0.298 RESID 107 (T): H 8.339 8.339 7.943 0.396 RESID 108 (K): N 123.349 123.349 122.021 1.328 RESID 108 (K): HA 4.357 4.357 4.012 0.345 RESID 108 (K): CA 56.000 56.000 57.265 -1.265 RESID 108 (K): CB 32.800 32.800 32.409 0.391 RESID 108 (K): H 7.727 7.727 8.071 -0.344 N HA C CA CB H RESID 4 (A): 1.068 -0.144 ----- 0.791 -1.113 0.177 RESID 5 (G): 0.247 ----- ----- 0.526 ----- 0.326 RESID 6 (R): -2.491 -0.503 ----- ----- ----- -0.752 RESID 7 (K): 5.857 -0.100 ----- -0.090 -1.136 -0.462 RESID 8 (G): ----- ----- ----- ----- ----- 0.236 RESID 9 (F): 2.589 0.492 ----- -2.907 1.143 -0.274 RESID 10 (G): 12.558 ----- ----- 0.357 ----- -0.302 RESID 11 (E): 1.229 0.121 ----- 0.273 0.589 -0.040 RESID 12 (K): 1.464 -0.227 ----- 0.875 -0.761 0.080 RESID 13 (A): 2.277 -0.796 ----- 1.502 -1.239 -0.391 RESID 14 (S): -0.686 -0.569 ----- 1.127 -1.167 -0.668 RESID 15 (E): 1.958 -0.407 ----- -8.482 0.431 -0.547 RESID 16 (A): 1.111 0.219 ----- -0.490 1.109 -0.205 RESID 17 (L): -0.613 -0.800 ----- -0.306 -1.699 -0.857 RESID 18 (K): 3.026 -0.379 ----- -0.914 0.507 -0.263 RESID 19 (P): ----- -0.081 ----- 0.569 -0.196 ----- RESID 20 (D): 3.052 0.041 ----- -0.125 0.188 -0.021 RESID 21 (S): 0.201 -0.040 ----- 0.898 -0.967 -0.005 RESID 22 (Q): -0.250 -0.415 ----- ----- ----- -0.292 RESID 23 (K): 0.815 -0.191 ----- -0.191 -2.327 -0.096 RESID 24 (S): 11.901 -0.362 ----- -0.651 -0.118 -0.625 RESID 25 (Y): 1.575 -0.142 ----- 1.899 -1.258 0.250 RESID 26 (A): -2.093 -0.178 ----- 1.224 -0.910 -0.201 RESID 27 (E): 1.720 0.188 ----- -0.054 0.867 -0.791 RESID 28 (Q): 1.802 0.159 ----- 0.339 0.315 0.109 RESID 29 (G): 0.264 ----- ----- 1.398 ----- -0.129 RESID 30 (K): 1.301 -0.564 ----- 2.587 -5.122 -0.684 RESID 31 (E): -2.829 -0.383 ----- 3.666 1.184 -0.558 RESID 32 (Y): -0.028 -0.201 ----- 0.202 -1.079 -0.428 RESID 33 (I): -2.725 -0.448 ----- 0.819 -0.465 -0.167 RESID 34 (T): -4.990 0.006 ----- 2.218 -1.000 -0.328 RESID 35 (D): -2.078 -0.381 ----- 1.280 -0.780 -0.531 RESID 36 (K): -1.252 -0.456 ----- 0.621 -1.750 -0.400 RESID 37 (A): -0.395 -0.184 ----- 1.303 -0.475 -0.104 RESID 38 (D): -1.183 0.052 ----- 0.323 -0.137 -0.211 RESID 39 (K): 2.058 0.202 ----- -0.433 0.399 -0.309 RESID 40 (V): 0.956 -0.119 ----- -0.152 0.174 -0.318 RESID 41 (A): 2.301 -0.493 ----- 1.136 -1.347 0.231 RESID 42 (G): -0.572 ----- ----- -0.208 ----- -0.084 RESID 43 (K): 0.644 -0.163 ----- -0.097 -0.096 0.129 RESID 44 (V): 1.636 -0.039 ----- -0.695 0.049 0.253 RESID 45 (Q): 4.824 0.085 ----- -2.373 1.554 0.229 RESID 46 (P): ----- -0.212 ----- -1.589 0.532 ----- RESID 47 (E): 1.728 0.335 ----- -1.088 0.879 -0.376 RESID 48 (D): 3.479 0.249 ----- 0.646 -8.760 -0.100 RESID 49 (N): 2.994 -0.073 ----- -1.996 2.500 0.087 RESID 50 (K): 0.402 -0.422 ----- ----- ----- 0.252 RESID 51 (G): 1.189 ----- ----- 1.095 ----- 0.307 RESID 52 (V): 3.078 0.160 ----- -0.739 1.580 -0.343 RESID 53 (F): 2.812 -0.033 ----- 0.241 -0.374 0.422 RESID 54 (Q): -2.485 -0.404 ----- 0.943 -0.833 0.254 RESID 55 (G): -0.349 ----- ----- -0.390 ----- -0.847 RESID 56 (V): ----- ----- ----- ----- ----- 0.151 RESID 57 (H): 0.798 -0.701 ----- ----- ----- 0.109 RESID 58 (D): -0.546 0.194 ----- ----- ----- -0.235 RESID 59 (S): 2.012 0.150 ----- -0.015 -0.055 0.001 RESID 60 (A): 2.243 -0.064 ----- -0.060 0.057 -0.014 RESID 61 (E): 1.939 0.141 ----- -0.723 0.416 -0.069 RESID 62 (K): 2.433 -0.324 ----- 1.310 0.068 -0.232 RESID 63 (G): 1.777 ----- ----- 1.069 ----- 0.898 RESID 64 (K): 1.901 -0.315 ----- 0.135 -1.449 -0.363 RESID 65 (D): 2.702 -0.102 ----- 0.678 0.312 0.378 RESID 66 (N): -0.210 0.484 ----- -0.329 0.399 -0.213 RESID 67 (A): -2.659 -0.197 ----- 1.351 -1.891 0.256 RESID 68 (E): 1.349 -0.087 ----- 1.366 -0.963 -0.054 RESID 69 (G): 0.875 ----- ----- 0.019 ----- -0.117 RESID 70 (Q): -0.668 0.027 ----- -0.194 -1.915 -0.098 RESID 71 (G): -2.068 ----- ----- 0.532 ----- -0.067 RESID 72 (E): -0.788 0.046 ----- 0.363 0.661 -0.116 RESID 73 (S): 2.327 0.441 ----- -2.603 1.798 0.145 RESID 74 (L): 4.191 0.140 ----- 1.213 1.293 0.856 RESID 75 (A): -2.070 0.129 ----- -0.511 0.405 -0.039 RESID 76 (D): -0.675 0.144 ----- -1.285 0.115 -0.098 RESID 77 (Q): 1.999 0.134 ----- -0.814 1.238 -0.016 RESID 78 (A): -1.122 0.087 ----- -0.321 0.615 1.046 RESID 79 (R): -1.083 -0.033 ----- 0.548 0.380 -0.186 RESID 80 (D): 0.439 0.105 ----- -1.307 -0.492 0.019 RESID 81 (Y): 0.028 0.028 ----- 0.133 -0.221 0.604 RESID 82 (M): -1.633 0.216 ----- -1.544 0.512 -0.266 RESID 83 (G): 2.202 ----- ----- -0.026 ----- 0.525 RESID 84 (A): 1.485 -0.019 ----- 0.322 0.310 0.608 RESID 85 (A): -0.945 -0.103 ----- -0.049 0.182 -0.036 RESID 86 (K): -2.543 -0.117 ----- 0.380 0.006 0.509 RESID 87 (S): -1.720 0.160 ----- -0.540 -0.098 0.072 RESID 88 (K): -0.735 0.297 ----- -1.840 -0.712 0.167 RESID 89 (L): -1.637 0.100 ----- 0.192 0.533 0.284 RESID 90 (N): 0.135 0.017 ----- 0.550 0.339 0.202 RESID 91 (D): 1.110 -0.038 ----- -0.228 -0.376 0.475 RESID 92 (A): 1.158 -0.099 ----- 0.548 -0.147 0.760 RESID 93 (V): -1.273 0.086 ----- -0.086 0.081 0.223 RESID 94 (E): 1.461 0.098 ----- 0.165 0.314 0.381 RESID 95 (Y): 1.415 0.011 ----- 0.531 -0.058 0.803 RESID 96 (V): -1.960 -0.024 ----- -0.532 0.056 0.072 RESID 97 (S): -1.288 -0.117 ----- -0.356 0.724 -0.259 RESID 98 (G): -1.726 ----- ----- 0.018 ----- 0.182 RESID 99 (R): -1.240 -0.104 ----- -0.242 0.115 -0.241 RESID 100 (V): -3.056 0.187 ----- -1.423 0.710 0.381 RESID 101 (H): 0.806 0.353 ----- -1.805 -0.261 0.408 RESID 102 (G): 2.166 ----- ----- 0.489 ----- 0.077 RESID 103 (E): -2.530 -0.098 ----- 6.165 1.123 -0.304 RESID 104 (E): 0.772 -0.324 ----- -0.294 -0.134 -0.149 RESID 105 (D): 1.125 -0.111 ----- 1.506 -0.681 -0.460 RESID 106 (P): ----- -0.114 ----- 0.971 -0.329 ----- RESID 107 (T): -0.673 0.015 ----- 0.820 0.298 0.396 RESID 108 (K): 1.328 0.345 ----- -1.265 0.391 -0.344 DATA CS_STAT_INFO N RMS: 2.609 ppm Count: 100 Average Difference: -0.664 +/- 2.536 ppm DATA CS_STAT_INFO HA RMS: 0.268 ppm Count: 118 Average Difference: 0.059 +/- 0.263 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.505 ppm Count: 98 Average Difference: -0.080 +/- 1.510 ppm DATA CS_STAT_INFO CB RMS: 1.410 ppm Count: 86 Average Difference: 0.203 +/- 1.404 ppm DATA CS_STAT_INFO HN RMS: 0.384 ppm Count: 103 Average Difference: 0.027 +/- 0.385 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 3 (D): HA 4.610 4.610 4.616 -0.006 RESID 3 (D): H 8.330 8.330 8.360 -0.030 RESID 4 (A): N 124.218 124.218 125.267 -1.049 RESID 4 (A): HA 4.260 4.260 4.342 -0.082 RESID 4 (A): CA 53.000 53.000 52.580 0.420 RESID 4 (A): CB 18.965 18.965 19.732 -0.766 RESID 4 (A): H 8.180 8.180 8.265 -0.085 RESID 5 (G): N 107.349 107.349 108.769 -1.420 RESID 5 (G): CA 45.100 45.100 44.902 0.198 RESID 5 (G): H 8.344 8.344 8.409 -0.065 RESID 6 (R): N 119.351 119.351 118.541 0.810 RESID 6 (R): HA 4.270 4.270 4.182 0.088 RESID 6 (R): H 7.971 7.971 8.566 -0.595 RESID 7 (K): N 122.700 122.700 120.685 2.015 RESID 7 (K): HA 4.280 4.280 5.152 -0.872 RESID 7 (K): CA 56.400 56.400 55.490 0.910 RESID 7 (K): CB 32.900 32.900 35.635 -2.735 RESID 7 (K): H 8.034 8.034 8.441 -0.407 RESID 8 (G): H 8.340 8.340 8.522 -0.182 RESID 9 (F): N 122.017 122.017 118.853 3.164 RESID 9 (F): HA 4.620 4.620 4.747 -0.127 RESID 9 (F): CA 56.000 56.000 57.203 -1.203 RESID 9 (F): CB 39.950 39.950 39.374 0.576 RESID 9 (F): H 8.093 8.093 7.871 0.222 RESID 10 (G): N 120.389 120.389 109.601 10.788 RESID 10 (G): CA 45.554 45.554 44.691 0.863 RESID 10 (G): H 7.996 7.996 9.335 -1.339 RESID 11 (E): N 120.847 120.847 120.214 0.633 RESID 11 (E): HA 4.260 4.260 4.872 -0.612 RESID 11 (E): CA 57.061 57.061 55.673 1.388 RESID 11 (E): CB 30.200 30.200 32.017 -1.817 RESID 11 (E): H 8.168 8.168 9.123 -0.955 RESID 12 (K): N 121.524 121.524 121.044 0.480 RESID 12 (K): HA 4.280 4.280 5.136 -0.856 RESID 12 (K): CA 56.552 56.552 55.443 1.109 RESID 12 (K): CB 32.800 32.800 34.477 -1.677 RESID 12 (K): H 8.273 8.273 8.695 -0.422 RESID 13 (A): N 124.765 124.765 125.154 -0.389 RESID 13 (A): HA 4.260 4.260 4.968 -0.708 RESID 13 (A): CA 53.056 53.056 51.652 1.404 RESID 13 (A): CB 18.900 18.900 20.862 -1.962 RESID 13 (A): H 8.288 8.288 8.915 -0.627 RESID 14 (S): N 114.047 114.047 117.426 -3.379 RESID 14 (S): HA 4.342 4.342 4.864 -0.522 RESID 14 (S): CA 58.918 58.918 58.255 0.662 RESID 14 (S): CB 63.539 63.539 64.337 -0.798 RESID 14 (S): H 8.145 8.145 8.791 -0.646 RESID 15 (E): N 122.145 122.145 123.950 -1.805 RESID 15 (E): HA 4.260 4.260 4.599 -0.339 RESID 15 (E): CA 48.017 48.017 57.733 -9.716 RESID 15 (E): CB 30.341 30.341 30.739 -0.398 RESID 15 (E): H 8.223 8.223 8.733 -0.510 RESID 16 (A): N 123.491 123.491 126.267 -2.776 RESID 16 (A): HA 4.284 4.284 4.530 -0.246 RESID 16 (A): CA 52.500 52.500 52.903 -0.403 RESID 16 (A): CB 19.200 19.200 19.411 -0.211 RESID 16 (A): H 8.033 8.033 8.575 -0.542 RESID 17 (L): N 120.066 120.066 122.268 -2.202 RESID 17 (L): HA 4.334 4.334 4.537 -0.203 RESID 17 (L): CA 54.900 54.900 55.454 -0.554 RESID 17 (L): CB 42.300 42.300 43.881 -1.581 RESID 17 (L): H 7.901 7.901 8.173 -0.272 RESID 18 (K): N 122.658 122.658 123.341 -0.683 RESID 18 (K): HA 4.280 4.280 4.543 -0.263 RESID 18 (K): CA 54.000 54.000 55.340 -1.340 RESID 18 (K): CB 32.637 32.637 32.714 -0.077 RESID 18 (K): H 8.081 8.081 8.454 -0.373 RESID 19 (P): HA 4.427 4.427 4.650 -0.223 RESID 19 (P): CA 63.300 63.300 63.361 -0.061 RESID 19 (P): CB 31.900 31.900 31.980 -0.080 RESID 20 (D): N 119.912 119.912 117.488 2.424 RESID 20 (D): HA 4.571 4.571 4.723 -0.152 RESID 20 (D): CA 54.500 54.500 53.722 0.778 RESID 20 (D): CB 40.900 40.900 40.572 0.328 RESID 20 (D): H 8.398 8.398 8.149 0.249 RESID 21 (S): N 115.552 115.552 117.419 -1.867 RESID 21 (S): HA 4.513 4.513 4.554 -0.041 RESID 21 (S): CA 58.726 58.726 58.560 0.166 RESID 21 (S): CB 63.709 63.709 64.093 -0.384 RESID 21 (S): H 8.113 8.113 8.241 -0.128 RESID 22 (Q): N 119.920 119.920 122.242 -2.322 RESID 22 (Q): HA 4.280 4.280 4.612 -0.332 RESID 22 (Q): H 8.224 8.224 8.569 -0.345 RESID 23 (K): N 121.734 121.734 120.225 1.509 RESID 23 (K): HA 4.280 4.280 4.356 -0.076 RESID 23 (K): CA 56.173 56.173 56.156 0.017 RESID 23 (K): CB 30.593 30.593 33.591 -2.998 RESID 23 (K): H 8.415 8.415 7.804 0.611 RESID 24 (S): N 126.408 126.408 114.960 11.448 RESID 24 (S): HA 4.510 4.510 4.667 -0.157 RESID 24 (S): CA 57.341 57.341 57.644 -0.303 RESID 24 (S): CB 63.800 63.800 64.261 -0.461 RESID 24 (S): H 7.595 7.595 8.025 -0.430 RESID 25 (Y): N 120.790 120.790 123.794 -3.004 RESID 25 (Y): HA 4.456 4.456 4.441 0.015 RESID 25 (Y): CA 59.736 59.736 59.118 0.618 RESID 25 (Y): CB 38.069 38.069 38.240 -0.171 RESID 25 (Y): H 8.370 8.370 8.668 -0.298 RESID 26 (A): N 122.684 122.684 120.532 2.152 RESID 26 (A): HA 4.164 4.164 3.921 0.243 RESID 26 (A): CA 54.000 54.000 52.978 1.022 RESID 26 (A): CB 18.900 18.900 17.905 0.995 RESID 26 (A): H 8.405 8.405 8.236 0.169 RESID 27 (E): N 118.504 118.504 118.644 -0.140 RESID 27 (E): HA 4.116 4.116 4.053 0.063 RESID 27 (E): CA 58.000 58.000 57.372 0.628 RESID 27 (E): CB 30.000 30.000 29.873 0.127 RESID 27 (E): H 7.988 7.988 8.416 -0.428 RESID 28 (Q): N 119.735 119.735 118.630 1.105 RESID 28 (Q): HA 4.224 4.224 4.495 -0.271 RESID 28 (Q): CA 57.600 57.600 55.622 1.978 RESID 28 (Q): CB 29.400 29.400 30.494 -1.094 RESID 28 (Q): H 8.282 8.282 8.385 -0.103 RESID 29 (G): N 108.734 108.734 110.896 -2.162 RESID 29 (G): CA 46.400 46.400 44.924 1.476 RESID 29 (G): H 8.645 8.645 8.725 -0.080 RESID 30 (K): N 120.800 120.800 121.067 -0.267 RESID 30 (K): HA 4.280 4.280 4.880 -0.600 RESID 30 (K): CA 57.992 57.992 55.487 2.505 RESID 30 (K): CB 29.800 29.800 34.765 -4.965 RESID 30 (K): H 8.140 8.140 8.539 -0.399 RESID 31 (E): N 119.994 119.994 119.528 0.466 RESID 31 (E): HA 4.260 4.260 4.926 -0.666 RESID 31 (E): CA 59.400 59.400 55.510 3.890 RESID 31 (E): CB 32.521 32.521 31.522 0.999 RESID 31 (E): H 8.039 8.039 8.702 -0.663 RESID 32 (Y): N 119.254 119.254 119.891 -0.637 RESID 32 (Y): HA 4.630 4.630 4.731 -0.101 RESID 32 (Y): CA 58.020 58.020 57.336 0.684 RESID 32 (Y): CB 39.160 39.160 39.896 -0.736 RESID 32 (Y): H 7.994 7.994 8.598 -0.604 RESID 33 (I): N 121.600 121.600 120.108 1.492 RESID 33 (I): HA 4.024 4.024 4.926 -0.902 RESID 33 (I): CA 62.100 62.100 59.958 2.142 RESID 33 (I): CB 38.300 38.300 40.630 -2.330 RESID 33 (I): H 8.260 8.260 8.982 -0.722 RESID 34 (T): N 115.849 115.849 114.197 1.652 RESID 34 (T): HA 4.480 4.480 4.772 -0.292 RESID 34 (T): CA 63.600 63.600 61.522 2.078 RESID 34 (T): CB 69.300 69.300 72.245 -2.945 RESID 34 (T): H 8.082 8.082 8.584 -0.502 RESID 35 (D): N 122.190 122.190 119.901 2.289 RESID 35 (D): HA 4.554 4.554 4.668 -0.114 RESID 35 (D): CA 55.400 55.400 54.466 0.934 RESID 35 (D): CB 41.500 41.500 41.401 0.099 RESID 35 (D): H 8.102 8.102 8.599 -0.497 RESID 36 (K): N 119.451 119.451 119.699 -0.248 RESID 36 (K): HA 4.210 4.210 4.006 0.204 RESID 36 (K): CA 56.500 56.500 57.015 -0.515 RESID 36 (K): CB 32.500 32.500 31.744 0.756 RESID 36 (K): H 7.983 7.983 7.959 0.024 RESID 37 (A): N 123.038 123.038 122.678 0.360 RESID 37 (A): HA 4.181 4.181 4.073 0.108 RESID 37 (A): CA 53.600 53.600 54.280 -0.680 RESID 37 (A): CB 18.800 18.800 17.886 0.914 RESID 37 (A): H 8.241 8.241 8.535 -0.294 RESID 38 (D): N 118.323 118.323 121.362 -3.039 RESID 38 (D): HA 4.504 4.504 5.100 -0.596 RESID 38 (D): CA 55.100 55.100 53.369 1.731 RESID 38 (D): CB 41.000 41.000 42.083 -1.083 RESID 38 (D): H 8.144 8.144 8.322 -0.178 RESID 39 (K): N 120.011 120.011 120.825 -0.814 RESID 39 (K): HA 4.275 4.275 4.864 -0.589 RESID 39 (K): CA 56.900 56.900 55.571 1.329 RESID 39 (K): CB 32.754 32.754 33.980 -1.226 RESID 39 (K): H 7.960 7.960 8.524 -0.564 RESID 40 (V): N 119.113 119.113 117.003 2.110 RESID 40 (V): HA 4.044 4.044 4.865 -0.821 RESID 40 (V): CA 62.900 62.900 61.180 1.720 RESID 40 (V): CB 32.500 32.500 34.133 -1.633 RESID 40 (V): H 7.948 7.948 8.649 -0.701 RESID 41 (A): N 125.220 125.220 122.461 2.759 RESID 41 (A): HA 4.294 4.294 5.394 -1.100 RESID 41 (A): CA 52.900 52.900 51.587 1.313 RESID 41 (A): CB 19.100 19.100 20.948 -1.848 RESID 41 (A): H 8.168 8.168 9.361 -1.194 RESID 42 (G): N 107.007 107.007 107.274 -0.267 RESID 42 (G): CA 45.400 45.400 44.810 0.590 RESID 42 (G): H 8.130 8.130 8.875 -0.745 RESID 43 (K): N 122.310 122.310 121.018 1.292 RESID 43 (K): HA 4.371 4.371 4.400 -0.029 RESID 43 (K): CA 56.000 56.000 56.266 -0.266 RESID 43 (K): CB 33.000 33.000 33.422 -0.422 RESID 43 (K): H 8.253 8.253 8.083 0.170 RESID 44 (V): N 120.734 120.734 124.097 -3.363 RESID 44 (V): HA 4.140 4.140 4.334 -0.194 RESID 44 (V): CA 62.000 62.000 62.764 -0.764 RESID 44 (V): CB 32.700 32.700 32.311 0.389 RESID 44 (V): H 8.026 8.026 8.429 -0.403 RESID 45 (Q): N 124.893 124.893 126.851 -1.958 RESID 45 (Q): HA 4.280 4.280 4.630 -0.350 RESID 45 (Q): CA 53.400 53.400 54.581 -1.181 RESID 45 (Q): CB 29.000 29.000 30.004 -1.004 RESID 45 (Q): H 8.385 8.385 8.642 -0.257 RESID 46 (P): HA 4.171 4.171 4.688 -0.517 RESID 46 (P): CA 61.800 61.800 63.017 -1.217 RESID 46 (P): CB 32.929 32.929 33.125 -0.196 RESID 47 (E): N 123.526 123.526 118.253 5.273 RESID 47 (E): HA 4.260 4.260 4.403 -0.143 RESID 47 (E): CA 56.200 56.200 55.907 0.293 RESID 47 (E): CB 30.700 30.700 31.192 -0.492 RESID 47 (E): H 8.039 8.039 8.516 -0.477 RESID 48 (D): N 122.131 122.131 121.139 0.992 RESID 48 (D): HA 4.598 4.598 4.937 -0.339 RESID 48 (D): CA 56.330 56.330 53.153 3.178 RESID 48 (D): CB 30.700 30.700 42.261 -11.561 RESID 48 (D): H 8.402 8.402 8.383 0.019 RESID 49 (N): N 121.154 121.154 118.015 3.139 RESID 49 (N): HA 4.700 4.700 4.641 0.059 RESID 49 (N): CA 51.600 51.600 53.773 -2.173 RESID 49 (N): CB 41.573 41.573 39.167 2.406 RESID 49 (N): H 8.338 8.338 8.434 -0.096 RESID 50 (K): N 120.660 120.660 121.146 -0.486 RESID 50 (K): HA 4.299 4.299 4.291 0.008 RESID 50 (K): H 8.247 8.247 7.980 0.267 RESID 51 (G): N 108.915 108.915 107.226 1.689 RESID 51 (G): CA 45.400 45.400 45.511 -0.111 RESID 51 (G): H 8.320 8.320 8.615 -0.295 RESID 52 (V): N 118.906 118.906 118.830 0.076 RESID 52 (V): HA 4.046 4.046 4.785 -0.739 RESID 52 (V): CA 62.400 62.400 61.771 0.629 RESID 52 (V): CB 32.500 32.500 34.295 -1.795 RESID 52 (V): H 7.836 7.836 8.481 -0.645 RESID 53 (F): N 123.002 123.002 127.319 -4.317 RESID 53 (F): HA 4.648 4.648 4.852 -0.204 RESID 53 (F): CA 57.600 57.600 58.166 -0.566 RESID 53 (F): CB 39.400 39.400 39.619 -0.219 RESID 53 (F): H 8.284 8.284 8.923 -0.639 RESID 54 (Q): N 122.278 122.278 123.636 -1.358 RESID 54 (Q): HA 4.313 4.313 4.447 -0.134 RESID 54 (Q): CA 55.800 55.800 54.719 1.081 RESID 54 (Q): CB 29.500 29.500 30.742 -1.242 RESID 54 (Q): H 8.223 8.223 8.404 -0.181 RESID 55 (G): N 109.285 109.285 109.626 -0.341 RESID 55 (G): CA 45.200 45.200 45.816 -0.616 RESID 55 (G): H 7.900 7.900 8.506 -0.606 RESID 56 (V): H 7.898 7.898 7.764 0.134 RESID 57 (H): N 120.411 120.411 116.595 3.816 RESID 57 (H): HA 4.249 4.249 4.243 0.006 RESID 57 (H): H 8.529 8.529 8.208 0.321 RESID 58 (D): N 120.960 120.960 118.979 1.981 RESID 58 (D): HA 4.610 4.610 4.569 0.041 RESID 58 (D): H 8.234 8.234 8.185 0.049 RESID 59 (S): N 116.391 116.391 114.907 1.484 RESID 59 (S): HA 4.398 4.398 5.145 -0.747 RESID 59 (S): CA 58.500 58.500 57.633 0.867 RESID 59 (S): CB 63.700 63.700 65.276 -1.576 RESID 59 (S): H 8.248 8.248 8.454 -0.206 RESID 60 (A): N 125.620 125.620 123.467 2.153 RESID 60 (A): HA 4.308 4.308 4.410 -0.102 RESID 60 (A): CA 52.800 52.800 52.083 0.717 RESID 60 (A): CB 19.161 19.161 19.062 0.099 RESID 60 (A): H 8.290 8.290 7.982 0.308 RESID 61 (E): N 119.550 119.550 120.907 -1.357 RESID 61 (E): HA 4.251 4.251 4.149 0.102 RESID 61 (E): CA 56.600 56.600 56.774 -0.174 RESID 61 (E): CB 30.100 30.100 29.451 0.649 RESID 61 (E): H 8.206 8.206 8.430 -0.224 RESID 62 (K): N 122.003 122.003 122.904 -0.901 RESID 62 (K): HA 4.300 4.300 4.550 -0.250 RESID 62 (K): CA 56.800 56.800 56.221 0.579 RESID 62 (K): CB 32.900 32.900 33.123 -0.223 RESID 62 (K): H 8.157 8.157 8.348 -0.191 RESID 63 (G): N 109.728 109.728 109.929 -0.201 RESID 63 (G): CA 45.300 45.300 45.010 0.291 RESID 63 (G): H 8.371 8.371 8.668 -0.297 RESID 64 (K): N 120.537 120.537 118.870 1.667 RESID 64 (K): HA 4.340 4.340 4.064 0.276 RESID 64 (K): CA 56.200 56.200 56.966 -0.766 RESID 64 (K): CB 33.000 33.000 32.806 0.194 RESID 64 (K): H 8.078 8.078 7.896 0.182 RESID 65 (D): N 120.981 120.981 120.155 0.826 RESID 65 (D): HA 4.590 4.590 4.661 -0.071 RESID 65 (D): CA 54.300 54.300 53.722 0.578 RESID 65 (D): CB 41.200 41.200 41.786 -0.586 RESID 65 (D): H 8.336 8.336 8.274 0.062 RESID 66 (N): N 119.056 119.056 117.077 1.979 RESID 66 (N): HA 4.691 4.691 4.365 0.326 RESID 66 (N): CA 53.200 53.200 53.843 -0.643 RESID 66 (N): CB 39.000 39.000 37.756 1.244 RESID 66 (N): H 8.280 8.280 8.657 -0.377 RESID 67 (A): N 124.164 124.164 122.104 2.060 RESID 67 (A): HA 4.313 4.313 4.017 0.296 RESID 67 (A): CA 52.724 52.724 52.573 0.151 RESID 67 (A): CB 19.171 19.171 19.025 0.146 RESID 67 (A): H 8.248 8.248 8.336 -0.088 RESID 68 (E): N 119.599 119.599 121.377 -1.778 RESID 68 (E): HA 4.282 4.282 4.581 -0.299 RESID 68 (E): CA 56.812 56.812 55.427 1.385 RESID 68 (E): CB 30.126 30.126 30.989 -0.863 RESID 68 (E): H 8.295 8.295 8.449 -0.154 RESID 69 (G): N 109.616 109.616 107.141 2.475 RESID 69 (G): CA 45.440 45.440 44.859 0.581 RESID 69 (G): H 8.348 8.348 8.240 0.108 RESID 70 (Q): N 119.476 119.476 118.705 0.771 RESID 70 (Q): HA 4.388 4.388 4.505 -0.117 RESID 70 (Q): CA 55.860 55.860 55.375 0.485 RESID 70 (Q): CB 29.500 29.500 30.026 -0.527 RESID 70 (Q): H 8.200 8.200 8.513 -0.313 RESID 71 (G): N 109.928 109.928 108.132 1.796 RESID 71 (G): CA 45.360 45.360 45.252 0.108 RESID 71 (G): H 8.438 8.438 8.065 0.373 RESID 72 (E): N 120.438 120.438 118.726 1.712 RESID 72 (E): HA 4.398 4.398 4.521 -0.123 RESID 72 (E): CA 56.400 56.400 56.218 0.182 RESID 72 (E): CB 30.700 30.700 32.657 -1.956 RESID 72 (E): H 8.296 8.296 7.956 0.340 RESID 73 (S): N 117.699 117.699 114.775 2.924 RESID 73 (S): HA 4.601 4.601 4.166 0.435 RESID 73 (S): CA 58.011 58.011 58.747 -0.736 RESID 73 (S): CB 64.816 64.816 63.464 1.352 RESID 73 (S): H 8.666 8.666 8.808 -0.142 RESID 74 (L): N 125.422 125.422 122.180 3.242 RESID 74 (L): HA 4.241 4.241 4.100 0.141 RESID 74 (L): CA 57.723 57.723 57.096 0.627 RESID 74 (L): CB 42.155 42.155 41.250 0.905 RESID 74 (L): H 8.899 8.899 8.635 0.264 RESID 75 (A): N 120.685 120.685 121.955 -1.270 RESID 75 (A): HA 4.021 4.021 4.031 -0.010 RESID 75 (A): CA 54.800 54.800 54.418 0.382 RESID 75 (A): CB 18.600 18.600 18.404 0.196 RESID 75 (A): H 8.389 8.389 7.927 0.462 RESID 76 (D): N 117.754 117.754 118.999 -1.245 RESID 76 (D): HA 4.434 4.434 4.293 0.141 RESID 76 (D): CA 56.700 56.700 57.802 -1.102 RESID 76 (D): CB 40.683 40.683 40.596 0.087 RESID 76 (D): H 7.777 7.777 7.972 -0.195 RESID 77 (Q): N 119.402 119.402 117.542 1.860 RESID 77 (Q): HA 4.221 4.221 4.051 0.170 RESID 77 (Q): CA 57.844 57.844 58.619 -0.775 RESID 77 (Q): CB 29.602 29.602 28.380 1.222 RESID 77 (Q): H 8.038 8.038 8.233 -0.195 RESID 78 (A): N 121.376 121.376 122.420 -1.044 RESID 78 (A): HA 4.171 4.171 4.041 0.130 RESID 78 (A): CA 54.550 54.550 54.936 -0.386 RESID 78 (A): CB 18.854 18.854 18.288 0.566 RESID 78 (A): H 8.427 8.427 7.518 0.909 RESID 79 (R): N 117.905 117.905 118.100 -0.195 RESID 79 (R): HA 4.018 4.018 4.057 -0.039 RESID 79 (R): CA 59.293 59.293 58.576 0.717 RESID 79 (R): CB 30.159 30.159 29.468 0.691 RESID 79 (R): H 8.031 8.031 8.164 -0.133 RESID 80 (D): N 120.290 120.290 119.853 0.437 RESID 80 (D): HA 4.561 4.561 4.471 0.090 RESID 80 (D): CA 56.276 56.276 57.429 -1.153 RESID 80 (D): CB 40.500 40.500 40.964 -0.464 RESID 80 (D): H 8.126 8.126 8.114 0.012 RESID 81 (Y): N 120.191 120.191 120.192 -0.001 RESID 81 (Y): HA 4.340 4.340 4.319 0.021 RESID 81 (Y): CA 61.119 61.119 60.591 0.528 RESID 81 (Y): CB 38.500 38.500 38.673 -0.173 RESID 81 (Y): H 8.250 8.250 7.617 0.633 RESID 82 (M): N 117.996 117.996 118.881 -0.885 RESID 82 (M): HA 4.222 4.222 3.962 0.260 RESID 82 (M): CA 58.618 58.618 59.753 -1.135 RESID 82 (M): CB 32.875 32.875 32.272 0.603 RESID 82 (M): H 8.354 8.354 8.512 -0.158 RESID 83 (G): N 106.902 106.902 104.637 2.265 RESID 83 (G): CA 47.200 47.200 47.192 0.008 RESID 83 (G): H 8.365 8.365 7.820 0.545 RESID 84 (A): N 124.830 124.830 123.275 1.555 RESID 84 (A): HA 4.318 4.318 4.278 0.040 RESID 84 (A): CA 54.278 54.278 53.851 0.427 RESID 84 (A): CB 18.569 18.569 18.195 0.374 RESID 84 (A): H 7.950 7.950 7.269 0.681 RESID 85 (A): N 120.542 120.542 121.130 -0.588 RESID 85 (A): HA 4.037 4.037 3.902 0.135 RESID 85 (A): CA 54.979 54.979 54.880 0.099 RESID 85 (A): CB 18.500 18.500 18.182 0.318 RESID 85 (A): H 8.274 8.274 8.046 0.228 RESID 86 (K): N 116.920 116.920 118.945 -2.025 RESID 86 (K): HA 3.887 3.887 4.031 -0.144 RESID 86 (K): CA 60.060 60.060 58.710 1.350 RESID 86 (K): CB 32.300 32.300 31.699 0.601 RESID 86 (K): H 8.265 8.265 7.635 0.630 RESID 87 (S): N 113.664 113.664 115.109 -1.445 RESID 87 (S): HA 4.312 4.312 4.154 0.158 RESID 87 (S): CA 61.330 61.330 61.612 -0.282 RESID 87 (S): CB 62.900 62.900 62.948 -0.048 RESID 87 (S): H 7.926 7.926 7.779 0.147 RESID 88 (K): N 120.310 120.310 120.922 -0.612 RESID 88 (K): HA 4.386 4.386 4.026 0.360 RESID 88 (K): CA 57.344 57.344 59.130 -1.786 RESID 88 (K): CB 31.800 31.800 32.392 -0.592 RESID 88 (K): H 7.859 7.859 7.672 0.187 RESID 89 (L): N 119.648 119.648 121.029 -1.381 RESID 89 (L): HA 4.101 4.101 3.954 0.147 RESID 89 (L): CA 58.067 58.067 57.797 0.270 RESID 89 (L): CB 41.500 41.500 41.031 0.469 RESID 89 (L): H 8.158 8.158 7.781 0.377 RESID 90 (N): N 117.422 117.422 117.115 0.307 RESID 90 (N): HA 4.398 4.398 4.346 0.052 RESID 90 (N): CA 57.059 57.059 56.834 0.225 RESID 90 (N): CB 38.500 38.500 38.399 0.101 RESID 90 (N): H 8.240 8.240 7.966 0.274 RESID 91 (D): N 119.945 119.945 118.930 1.015 RESID 91 (D): HA 4.441 4.441 4.460 -0.019 RESID 91 (D): CA 57.344 57.344 57.429 -0.085 RESID 91 (D): CB 40.300 40.300 40.681 -0.381 RESID 91 (D): H 8.111 8.111 7.597 0.514 RESID 92 (A): N 123.226 123.226 122.433 0.793 RESID 92 (A): HA 4.174 4.174 4.167 0.007 RESID 92 (A): CA 55.373 55.373 54.789 0.584 RESID 92 (A): CB 18.300 18.300 18.465 -0.165 RESID 92 (A): H 8.240 8.240 7.455 0.785 RESID 93 (V): N 117.940 117.940 119.304 -1.364 RESID 93 (V): HA 3.599 3.599 3.484 0.115 RESID 93 (V): CA 66.893 66.893 67.097 -0.204 RESID 93 (V): CB 31.613 31.613 31.491 0.122 RESID 93 (V): H 8.410 8.410 8.159 0.251 RESID 94 (E): N 120.610 120.610 119.400 1.210 RESID 94 (E): HA 4.050 4.050 3.898 0.152 RESID 94 (E): CA 59.600 59.600 59.517 0.083 RESID 94 (E): CB 29.600 29.600 29.550 0.050 RESID 94 (E): H 8.289 8.289 7.907 0.382 RESID 95 (Y): N 120.241 120.241 118.866 1.375 RESID 95 (Y): HA 4.270 4.270 4.190 0.080 RESID 95 (Y): CA 61.300 61.300 61.793 -0.493 RESID 95 (Y): CB 38.700 38.700 38.975 -0.275 RESID 95 (Y): H 8.186 8.186 7.409 0.777 RESID 96 (V): N 116.942 116.942 118.167 -1.225 RESID 96 (V): HA 3.546 3.546 3.526 0.020 RESID 96 (V): CA 66.070 66.070 66.635 -0.565 RESID 96 (V): CB 31.745 31.745 31.675 0.070 RESID 96 (V): H 8.394 8.394 8.214 0.180 RESID 97 (S): N 113.924 113.924 114.755 -0.831 RESID 97 (S): HA 4.145 4.145 4.129 0.016 RESID 97 (S): CA 61.393 61.393 60.935 0.458 RESID 97 (S): CB 63.415 63.415 62.824 0.591 RESID 97 (S): H 8.433 8.433 8.628 -0.195 RESID 98 (G): N 107.509 107.509 106.852 0.657 RESID 98 (G): CA 46.298 46.298 45.841 0.457 RESID 98 (G): H 7.899 7.899 7.409 0.490 RESID 99 (R): N 119.471 119.471 119.523 -0.052 RESID 99 (R): HA 4.268 4.268 4.217 0.051 RESID 99 (R): CA 56.527 56.527 56.597 -0.070 RESID 99 (R): CB 30.300 30.300 30.430 -0.130 RESID 99 (R): H 7.696 7.696 7.557 0.139 RESID 100 (V): N 117.316 117.316 118.537 -1.221 RESID 100 (V): HA 3.960 3.960 3.846 0.114 RESID 100 (V): CA 63.400 63.400 64.821 -1.421 RESID 100 (V): CB 32.320 32.320 32.557 -0.237 RESID 100 (V): H 7.906 7.906 7.442 0.464 RESID 101 (H): N 119.155 119.155 113.502 5.653 RESID 101 (H): HA 4.701 4.701 4.575 0.126 RESID 101 (H): CA 56.200 56.200 54.851 1.349 RESID 101 (H): CB 30.048 30.048 32.056 -2.008 RESID 101 (H): H 8.130 8.130 7.833 0.297 RESID 102 (G): N 109.145 109.145 109.024 0.121 RESID 102 (G): CA 45.333 45.333 45.670 -0.337 RESID 102 (G): H 8.086 8.086 8.296 -0.210 RESID 103 (E): N 119.345 119.345 121.450 -2.105 RESID 103 (E): HA 4.330 4.330 4.552 -0.222 RESID 103 (E): CA 62.300 62.300 55.903 6.397 RESID 103 (E): CB 32.754 32.754 32.322 0.432 RESID 103 (E): H 7.932 7.932 8.937 -1.005 RESID 104 (E): N 122.105 122.105 119.702 2.403 RESID 104 (E): HA 4.272 4.272 4.659 -0.387 RESID 104 (E): CA 56.232 56.232 55.724 0.507 RESID 104 (E): CB 30.500 30.500 32.267 -1.767 RESID 104 (E): H 8.325 8.325 8.586 -0.261 RESID 105 (D): N 124.188 124.188 119.681 4.507 RESID 105 (D): HA 4.610 4.610 4.770 -0.160 RESID 105 (D): CA 54.520 54.520 53.338 1.182 RESID 105 (D): CB 40.700 40.700 41.044 -0.344 RESID 105 (D): H 8.077 8.077 8.443 -0.366 RESID 106 (P): HA 4.484 4.484 4.730 -0.246 RESID 106 (P): CA 63.824 63.824 62.953 0.871 RESID 106 (P): CB 32.200 32.200 32.504 -0.304 RESID 107 (T): N 111.950 111.950 108.527 3.423 RESID 107 (T): HA 4.273 4.273 4.741 -0.468 RESID 107 (T): CA 62.700 62.700 61.252 1.448 RESID 107 (T): CB 69.400 69.400 70.287 -0.887 RESID 107 (T): H 8.339 8.339 8.359 -0.020 RESID 108 (K): N 123.349 123.349 120.334 3.015 RESID 108 (K): HA 4.357 4.357 4.140 0.217 RESID 108 (K): CA 56.000 56.000 56.833 -0.833 RESID 108 (K): CB 32.800 32.800 32.397 0.404 RESID 108 (K): H 7.727 7.727 9.061 -1.334 N HA C CA CB H RESID 4 (A): -1.049 -0.082 ----- 0.420 -0.766 -0.085 RESID 5 (G): -1.420 ----- ----- 0.198 ----- -0.065 RESID 6 (R): 0.810 0.088 ----- ----- ----- -0.595 RESID 7 (K): 2.015 -0.872 ----- 0.910 -2.735 -0.407 RESID 8 (G): ----- ----- ----- ----- ----- -0.182 RESID 9 (F): 3.164 -0.127 ----- -1.203 0.576 0.222 RESID 10 (G): 10.788 ----- ----- 0.863 ----- -1.339 RESID 11 (E): 0.633 -0.612 ----- 1.388 -1.817 -0.955 RESID 12 (K): 0.480 -0.856 ----- 1.109 -1.677 -0.422 RESID 13 (A): -0.389 -0.708 ----- 1.404 -1.962 -0.627 RESID 14 (S): -3.379 -0.522 ----- 0.662 -0.798 -0.646 RESID 15 (E): -1.805 -0.339 ----- -9.716 -0.398 -0.510 RESID 16 (A): -2.776 -0.246 ----- -0.403 -0.211 -0.542 RESID 17 (L): -2.202 -0.203 ----- -0.554 -1.581 -0.272 RESID 18 (K): -0.683 -0.263 ----- -1.340 -0.077 -0.373 RESID 19 (P): ----- -0.223 ----- -0.061 -0.080 ----- RESID 20 (D): 2.424 -0.152 ----- 0.778 0.328 0.249 RESID 21 (S): -1.867 -0.041 ----- 0.166 -0.384 -0.128 RESID 22 (Q): -2.322 -0.332 ----- ----- ----- -0.345 RESID 23 (K): 1.509 -0.076 ----- 0.017 -2.998 0.611 RESID 24 (S): 11.448 -0.157 ----- -0.303 -0.461 -0.430 RESID 25 (Y): -3.004 0.015 ----- 0.618 -0.171 -0.298 RESID 26 (A): 2.152 0.243 ----- 1.022 0.995 0.169 RESID 27 (E): -0.140 0.063 ----- 0.628 0.127 -0.428 RESID 28 (Q): 1.105 -0.271 ----- 1.978 -1.094 -0.103 RESID 29 (G): -2.162 ----- ----- 1.476 ----- -0.080 RESID 30 (K): -0.267 -0.600 ----- 2.505 -4.965 -0.399 RESID 31 (E): 0.466 -0.666 ----- 3.890 0.999 -0.663 RESID 32 (Y): -0.637 -0.101 ----- 0.684 -0.736 -0.604 RESID 33 (I): 1.492 -0.902 ----- 2.142 -2.330 -0.722 RESID 34 (T): 1.652 -0.292 ----- 2.078 -2.945 -0.502 RESID 35 (D): 2.289 -0.114 ----- 0.934 0.099 -0.497 RESID 36 (K): -0.248 0.204 ----- -0.515 0.756 0.024 RESID 37 (A): 0.360 0.108 ----- -0.680 0.914 -0.294 RESID 38 (D): -3.039 -0.596 ----- 1.731 -1.083 -0.178 RESID 39 (K): -0.814 -0.589 ----- 1.329 -1.226 -0.564 RESID 40 (V): 2.110 -0.821 ----- 1.720 -1.633 -0.701 RESID 41 (A): 2.759 -1.100 ----- 1.313 -1.848 -1.194 RESID 42 (G): -0.267 ----- ----- 0.590 ----- -0.745 RESID 43 (K): 1.292 -0.029 ----- -0.266 -0.422 0.170 RESID 44 (V): -3.363 -0.194 ----- -0.764 0.389 -0.403 RESID 45 (Q): -1.958 -0.350 ----- -1.181 -1.004 -0.257 RESID 46 (P): ----- -0.517 ----- -1.217 -0.196 ----- RESID 47 (E): 5.273 -0.143 ----- 0.293 -0.492 -0.477 RESID 48 (D): 0.992 -0.339 ----- 3.178 -11.561 0.019 RESID 49 (N): 3.139 0.059 ----- -2.173 2.406 -0.096 RESID 50 (K): -0.486 0.008 ----- ----- ----- 0.267 RESID 51 (G): 1.689 ----- ----- -0.111 ----- -0.295 RESID 52 (V): 0.076 -0.739 ----- 0.629 -1.795 -0.645 RESID 53 (F): -4.317 -0.204 ----- -0.566 -0.219 -0.639 RESID 54 (Q): -1.358 -0.134 ----- 1.081 -1.242 -0.181 RESID 55 (G): -0.341 ----- ----- -0.616 ----- -0.606 RESID 56 (V): ----- ----- ----- ----- ----- 0.134 RESID 57 (H): 3.816 0.006 ----- ----- ----- 0.321 RESID 58 (D): 1.981 0.041 ----- ----- ----- 0.049 RESID 59 (S): 1.484 -0.747 ----- 0.867 -1.576 -0.206 RESID 60 (A): 2.153 -0.102 ----- 0.717 0.099 0.308 RESID 61 (E): -1.357 0.102 ----- -0.174 0.649 -0.224 RESID 62 (K): -0.901 -0.250 ----- 0.579 -0.223 -0.191 RESID 63 (G): -0.201 ----- ----- 0.291 ----- -0.297 RESID 64 (K): 1.667 0.276 ----- -0.766 0.194 0.182 RESID 65 (D): 0.826 -0.071 ----- 0.578 -0.586 0.062 RESID 66 (N): 1.979 0.326 ----- -0.643 1.244 -0.377 RESID 67 (A): 2.060 0.296 ----- 0.151 0.146 -0.088 RESID 68 (E): -1.778 -0.299 ----- 1.385 -0.863 -0.154 RESID 69 (G): 2.475 ----- ----- 0.581 ----- 0.108 RESID 70 (Q): 0.771 -0.117 ----- 0.485 -0.527 -0.313 RESID 71 (G): 1.796 ----- ----- 0.108 ----- 0.373 RESID 72 (E): 1.712 -0.123 ----- 0.182 -1.956 0.340 RESID 73 (S): 2.924 0.435 ----- -0.736 1.352 -0.142 RESID 74 (L): 3.242 0.141 ----- 0.627 0.905 0.264 RESID 75 (A): -1.270 -0.010 ----- 0.382 0.196 0.462 RESID 76 (D): -1.245 0.141 ----- -1.102 0.087 -0.195 RESID 77 (Q): 1.860 0.170 ----- -0.775 1.222 -0.195 RESID 78 (A): -1.044 0.130 ----- -0.386 0.566 0.909 RESID 79 (R): -0.195 -0.039 ----- 0.717 0.691 -0.133 RESID 80 (D): 0.437 0.090 ----- -1.153 -0.464 0.012 RESID 81 (Y): -0.001 0.021 ----- 0.528 -0.173 0.633 RESID 82 (M): -0.885 0.260 ----- -1.135 0.603 -0.158 RESID 83 (G): 2.265 ----- ----- 0.008 ----- 0.545 RESID 84 (A): 1.555 0.040 ----- 0.427 0.374 0.681 RESID 85 (A): -0.588 0.135 ----- 0.099 0.318 0.228 RESID 86 (K): -2.025 -0.144 ----- 1.350 0.601 0.630 RESID 87 (S): -1.445 0.158 ----- -0.282 -0.048 0.147 RESID 88 (K): -0.612 0.360 ----- -1.786 -0.592 0.187 RESID 89 (L): -1.381 0.147 ----- 0.270 0.469 0.377 RESID 90 (N): 0.307 0.052 ----- 0.225 0.101 0.274 RESID 91 (D): 1.015 -0.019 ----- -0.085 -0.381 0.514 RESID 92 (A): 0.793 0.007 ----- 0.584 -0.165 0.785 RESID 93 (V): -1.364 0.115 ----- -0.204 0.122 0.251 RESID 94 (E): 1.210 0.152 ----- 0.083 0.050 0.382 RESID 95 (Y): 1.375 0.080 ----- -0.493 -0.275 0.777 RESID 96 (V): -1.225 0.020 ----- -0.565 0.070 0.180 RESID 97 (S): -0.831 0.016 ----- 0.458 0.591 -0.195 RESID 98 (G): 0.657 ----- ----- 0.457 ----- 0.490 RESID 99 (R): -0.052 0.051 ----- -0.070 -0.130 0.139 RESID 100 (V): -1.221 0.114 ----- -1.421 -0.237 0.464 RESID 101 (H): 5.653 0.126 ----- 1.349 -2.008 0.297 RESID 102 (G): 0.121 ----- ----- -0.337 ----- -0.210 RESID 103 (E): -2.105 -0.222 ----- 6.397 0.432 -1.005 RESID 104 (E): 2.403 -0.387 ----- 0.507 -1.767 -0.261 RESID 105 (D): 4.507 -0.160 ----- 1.182 -0.344 -0.366 RESID 106 (P): ----- -0.246 ----- 0.871 -0.304 ----- RESID 107 (T): 3.423 -0.468 ----- 1.448 -0.887 -0.020 RESID 108 (K): 3.015 0.217 ----- -0.833 0.404 -1.334 DATA CS_STAT_INFO N RMS: 2.524 ppm Count: 100 Average Difference: -0.576 +/- 2.469 ppm DATA CS_STAT_INFO HA RMS: 0.338 ppm Count: 118 Average Difference: 0.140 +/- 0.310 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.584 ppm Count: 98 Average Difference: -0.276 +/- 1.568 ppm DATA CS_STAT_INFO CB RMS: 1.724 ppm Count: 86 Average Difference: 0.527 +/- 1.651 ppm DATA CS_STAT_INFO HN RMS: 0.467 ppm Count: 103 Average Difference: 0.120 +/- 0.453 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 3 (D): HA 4.610 4.610 4.539 0.071 RESID 3 (D): H 8.330 8.330 8.530 -0.200 RESID 4 (A): N 124.218 124.218 121.984 2.234 RESID 4 (A): HA 4.260 4.260 4.149 0.111 RESID 4 (A): CA 53.000 53.000 52.240 0.760 RESID 4 (A): CB 18.965 18.965 19.089 -0.124 RESID 4 (A): H 8.180 8.180 7.819 0.361 RESID 5 (G): N 107.349 107.349 108.473 -1.124 RESID 5 (G): CA 45.100 45.100 45.111 -0.012 RESID 5 (G): H 8.344 8.344 10.114 -1.770 RESID 6 (R): N 119.351 119.351 121.335 -1.984 RESID 6 (R): HA 4.270 4.270 5.017 -0.747 RESID 6 (R): H 7.971 7.971 8.833 -0.862 RESID 7 (K): N 122.700 122.700 121.015 1.685 RESID 7 (K): HA 4.280 4.280 4.951 -0.671 RESID 7 (K): CA 56.400 56.400 56.211 0.189 RESID 7 (K): CB 32.900 32.900 35.125 -2.225 RESID 7 (K): H 8.034 8.034 9.125 -1.091 RESID 8 (G): H 8.340 8.340 8.644 -0.304 RESID 9 (F): N 122.017 122.017 118.410 3.607 RESID 9 (F): HA 4.620 4.620 5.217 -0.597 RESID 9 (F): CA 56.000 56.000 58.575 -2.575 RESID 9 (F): CB 39.950 39.950 40.950 -1.000 RESID 9 (F): H 8.093 8.093 9.606 -1.513 RESID 10 (G): N 120.389 120.389 110.076 10.313 RESID 10 (G): CA 45.554 45.554 44.503 1.051 RESID 10 (G): H 7.996 7.996 8.180 -0.184 RESID 11 (E): N 120.847 120.847 119.018 1.829 RESID 11 (E): HA 4.260 4.260 4.848 -0.588 RESID 11 (E): CA 57.061 57.061 55.196 1.865 RESID 11 (E): CB 30.200 30.200 31.748 -1.548 RESID 11 (E): H 8.168 8.168 8.992 -0.824 RESID 12 (K): N 121.524 121.524 120.299 1.225 RESID 12 (K): HA 4.280 4.280 4.813 -0.533 RESID 12 (K): CA 56.552 56.552 56.408 0.144 RESID 12 (K): CB 32.800 32.800 33.464 -0.664 RESID 12 (K): H 8.273 8.273 8.677 -0.404 RESID 13 (A): N 124.765 124.765 125.211 -0.446 RESID 13 (A): HA 4.260 4.260 4.443 -0.183 RESID 13 (A): CA 53.056 53.056 52.002 1.054 RESID 13 (A): CB 18.900 18.900 19.826 -0.926 RESID 13 (A): H 8.288 8.288 8.339 -0.051 RESID 14 (S): N 114.047 114.047 115.764 -1.717 RESID 14 (S): HA 4.342 4.342 5.084 -0.742 RESID 14 (S): CA 58.918 58.918 58.466 0.452 RESID 14 (S): CB 63.539 63.539 64.654 -1.115 RESID 14 (S): H 8.145 8.145 8.913 -0.768 RESID 15 (E): N 122.145 122.145 120.791 1.354 RESID 15 (E): HA 4.260 4.260 5.013 -0.753 RESID 15 (E): CA 48.017 48.017 55.995 -7.978 RESID 15 (E): CB 30.341 30.341 31.300 -0.959 RESID 15 (E): H 8.223 8.223 8.845 -0.622 RESID 16 (A): N 123.491 123.491 124.360 -0.869 RESID 16 (A): HA 4.284 4.284 4.797 -0.513 RESID 16 (A): CA 52.500 52.500 51.779 0.721 RESID 16 (A): CB 19.200 19.200 20.078 -0.878 RESID 16 (A): H 8.033 8.033 8.264 -0.231 RESID 17 (L): N 120.066 120.066 119.838 0.228 RESID 17 (L): HA 4.334 4.334 4.774 -0.440 RESID 17 (L): CA 54.900 54.900 54.498 0.402 RESID 17 (L): CB 42.300 42.300 44.130 -1.829 RESID 17 (L): H 7.901 7.901 8.156 -0.255 RESID 18 (K): N 122.658 122.658 120.147 2.511 RESID 18 (K): HA 4.280 4.280 4.822 -0.542 RESID 18 (K): CA 54.000 54.000 54.754 -0.754 RESID 18 (K): CB 32.637 32.637 33.899 -1.262 RESID 18 (K): H 8.081 8.081 8.593 -0.512 RESID 19 (P): HA 4.427 4.427 4.629 -0.202 RESID 19 (P): CA 63.300 63.300 63.160 0.140 RESID 19 (P): CB 31.900 31.900 32.695 -0.795 RESID 20 (D): N 119.912 119.912 117.374 2.538 RESID 20 (D): HA 4.571 4.571 4.657 -0.086 RESID 20 (D): CA 54.500 54.500 54.139 0.361 RESID 20 (D): CB 40.900 40.900 41.635 -0.735 RESID 20 (D): H 8.398 8.398 8.455 -0.057 RESID 21 (S): N 115.552 115.552 114.654 0.898 RESID 21 (S): HA 4.513 4.513 4.249 0.264 RESID 21 (S): CA 58.726 58.726 58.710 0.016 RESID 21 (S): CB 63.709 63.709 63.433 0.276 RESID 21 (S): H 8.113 8.113 7.949 0.165 RESID 22 (Q): N 119.920 119.920 119.175 0.745 RESID 22 (Q): HA 4.280 4.280 4.463 -0.183 RESID 22 (Q): H 8.224 8.224 8.127 0.097 RESID 23 (K): N 121.734 121.734 120.184 1.550 RESID 23 (K): HA 4.280 4.280 4.407 -0.127 RESID 23 (K): CA 56.173 56.173 56.321 -0.148 RESID 23 (K): CB 30.593 30.593 32.891 -2.298 RESID 23 (K): H 8.415 8.415 8.512 -0.097 RESID 24 (S): N 126.408 126.408 113.921 12.487 RESID 24 (S): HA 4.510 4.510 4.164 0.346 RESID 24 (S): CA 57.341 57.341 58.882 -1.541 RESID 24 (S): CB 63.800 63.800 63.459 0.341 RESID 24 (S): H 7.595 7.595 7.829 -0.234 RESID 25 (Y): N 120.790 120.790 118.922 1.868 RESID 25 (Y): HA 4.456 4.456 4.700 -0.244 RESID 25 (Y): CA 59.736 59.736 58.397 1.339 RESID 25 (Y): CB 38.069 38.069 40.830 -2.761 RESID 25 (Y): H 8.370 8.370 8.426 -0.056 RESID 26 (A): N 122.684 122.684 127.242 -4.558 RESID 26 (A): HA 4.164 4.164 4.534 -0.370 RESID 26 (A): CA 54.000 54.000 52.123 1.877 RESID 26 (A): CB 18.900 18.900 19.894 -0.994 RESID 26 (A): H 8.405 8.405 8.440 -0.035 RESID 27 (E): N 118.504 118.504 121.218 -2.714 RESID 27 (E): HA 4.116 4.116 4.964 -0.848 RESID 27 (E): CA 58.000 58.000 56.052 1.948 RESID 27 (E): CB 30.000 30.000 32.587 -2.587 RESID 27 (E): H 7.988 7.988 8.821 -0.833 RESID 28 (Q): N 119.735 119.735 121.025 -1.290 RESID 28 (Q): HA 4.224 4.224 4.848 -0.624 RESID 28 (Q): CA 57.600 57.600 55.500 2.100 RESID 28 (Q): CB 29.400 29.400 30.532 -1.132 RESID 28 (Q): H 8.282 8.282 8.913 -0.631 RESID 29 (G): N 108.734 108.734 110.562 -1.828 RESID 29 (G): CA 46.400 46.400 45.283 1.117 RESID 29 (G): H 8.645 8.645 8.489 0.156 RESID 30 (K): N 120.800 120.800 119.595 1.205 RESID 30 (K): HA 4.280 4.280 4.099 0.181 RESID 30 (K): CA 57.992 57.992 56.826 1.166 RESID 30 (K): CB 29.800 29.800 32.364 -2.564 RESID 30 (K): H 8.140 8.140 8.102 0.038 RESID 31 (E): N 119.994 119.994 117.438 2.556 RESID 31 (E): HA 4.260 4.260 4.120 0.140 RESID 31 (E): CA 59.400 59.400 55.885 3.515 RESID 31 (E): CB 32.521 32.521 30.597 1.924 RESID 31 (E): H 8.039 8.039 8.102 -0.063 RESID 32 (Y): N 119.254 119.254 120.852 -1.598 RESID 32 (Y): HA 4.630 4.630 4.669 -0.039 RESID 32 (Y): CA 58.020 58.020 58.076 -0.056 RESID 32 (Y): CB 39.160 39.160 38.903 0.257 RESID 32 (Y): H 7.994 7.994 8.203 -0.209 RESID 33 (I): N 121.600 121.600 120.960 0.640 RESID 33 (I): HA 4.024 4.024 3.947 0.077 RESID 33 (I): CA 62.100 62.100 62.318 -0.218 RESID 33 (I): CB 38.300 38.300 37.287 1.013 RESID 33 (I): H 8.260 8.260 7.887 0.373 RESID 34 (T): N 115.849 115.849 112.826 3.023 RESID 34 (T): HA 4.480 4.480 4.479 0.001 RESID 34 (T): CA 63.600 63.600 61.424 2.176 RESID 34 (T): CB 69.300 69.300 70.120 -0.820 RESID 34 (T): H 8.082 8.082 7.733 0.349 RESID 35 (D): N 122.190 122.190 120.955 1.235 RESID 35 (D): HA 4.554 4.554 4.818 -0.264 RESID 35 (D): CA 55.400 55.400 53.420 1.980 RESID 35 (D): CB 41.500 41.500 42.422 -0.922 RESID 35 (D): H 8.102 8.102 8.053 0.049 RESID 36 (K): N 119.451 119.451 120.181 -0.730 RESID 36 (K): HA 4.210 4.210 4.378 -0.168 RESID 36 (K): CA 56.500 56.500 56.399 0.101 RESID 36 (K): CB 32.500 32.500 33.107 -0.607 RESID 36 (K): H 7.983 7.983 8.292 -0.309 RESID 37 (A): N 123.038 123.038 122.525 0.513 RESID 37 (A): HA 4.181 4.181 4.072 0.109 RESID 37 (A): CA 53.600 53.600 52.484 1.116 RESID 37 (A): CB 18.800 18.800 17.589 1.211 RESID 37 (A): H 8.241 8.241 8.448 -0.207 RESID 38 (D): N 118.323 118.323 121.349 -3.026 RESID 38 (D): HA 4.504 4.504 4.588 -0.084 RESID 38 (D): CA 55.100 55.100 54.091 1.009 RESID 38 (D): CB 41.000 41.000 41.533 -0.533 RESID 38 (D): H 8.144 8.144 8.535 -0.391 RESID 39 (K): N 120.011 120.011 120.145 -0.134 RESID 39 (K): HA 4.275 4.275 4.460 -0.185 RESID 39 (K): CA 56.900 56.900 55.961 0.940 RESID 39 (K): CB 32.754 32.754 33.401 -0.647 RESID 39 (K): H 7.960 7.960 7.894 0.066 RESID 40 (V): N 119.113 119.113 117.563 1.550 RESID 40 (V): HA 4.044 4.044 4.146 -0.102 RESID 40 (V): CA 62.900 62.900 63.405 -0.505 RESID 40 (V): CB 32.500 32.500 32.635 -0.135 RESID 40 (V): H 7.948 7.948 8.245 -0.297 RESID 41 (A): N 125.220 125.220 122.493 2.727 RESID 41 (A): HA 4.294 4.294 4.512 -0.218 RESID 41 (A): CA 52.900 52.900 51.934 0.966 RESID 41 (A): CB 19.100 19.100 19.873 -0.773 RESID 41 (A): H 8.168 8.168 7.905 0.263 RESID 42 (G): N 107.007 107.007 108.135 -1.128 RESID 42 (G): CA 45.400 45.400 44.933 0.467 RESID 42 (G): H 8.130 8.130 8.276 -0.146 RESID 43 (K): N 122.310 122.310 120.558 1.752 RESID 43 (K): HA 4.371 4.371 4.659 -0.288 RESID 43 (K): CA 56.000 56.000 55.993 0.007 RESID 43 (K): CB 33.000 33.000 34.362 -1.363 RESID 43 (K): H 8.253 8.253 8.161 0.092 RESID 44 (V): N 120.734 120.734 122.259 -1.525 RESID 44 (V): HA 4.140 4.140 4.368 -0.228 RESID 44 (V): CA 62.000 62.000 62.333 -0.333 RESID 44 (V): CB 32.700 32.700 32.761 -0.061 RESID 44 (V): H 8.026 8.026 8.409 -0.383 RESID 45 (Q): N 124.893 124.893 125.812 -0.919 RESID 45 (Q): HA 4.280 4.280 4.830 -0.550 RESID 45 (Q): CA 53.400 53.400 53.821 -0.421 RESID 45 (Q): CB 29.000 29.000 30.873 -1.873 RESID 45 (Q): H 8.385 8.385 8.447 -0.062 RESID 46 (P): HA 4.171 4.171 4.655 -0.484 RESID 46 (P): CA 61.800 61.800 63.075 -1.275 RESID 46 (P): CB 32.929 32.929 32.986 -0.057 RESID 47 (E): N 123.526 123.526 119.606 3.920 RESID 47 (E): HA 4.260 4.260 4.318 -0.058 RESID 47 (E): CA 56.200 56.200 56.038 0.162 RESID 47 (E): CB 30.700 30.700 31.099 -0.399 RESID 47 (E): H 8.039 8.039 8.408 -0.369 RESID 48 (D): N 122.131 122.131 121.512 0.619 RESID 48 (D): HA 4.598 4.598 4.485 0.113 RESID 48 (D): CA 56.330 56.330 54.547 1.783 RESID 48 (D): CB 30.700 30.700 40.999 -10.299 RESID 48 (D): H 8.402 8.402 8.261 0.141 RESID 49 (N): N 121.154 121.154 118.437 2.717 RESID 49 (N): HA 4.700 4.700 4.656 0.044 RESID 49 (N): CA 51.600 51.600 53.365 -1.765 RESID 49 (N): CB 41.573 41.573 40.099 1.474 RESID 49 (N): H 8.338 8.338 8.563 -0.225 RESID 50 (K): N 120.660 120.660 121.392 -0.732 RESID 50 (K): HA 4.299 4.299 4.157 0.142 RESID 50 (K): H 8.247 8.247 8.343 -0.096 RESID 51 (G): N 108.915 108.915 111.600 -2.685 RESID 51 (G): CA 45.400 45.400 44.452 0.948 RESID 51 (G): H 8.320 8.320 8.109 0.211 RESID 52 (V): N 118.906 118.906 120.090 -1.184 RESID 52 (V): HA 4.046 4.046 4.146 -0.100 RESID 52 (V): CA 62.400 62.400 62.613 -0.213 RESID 52 (V): CB 32.500 32.500 32.282 0.218 RESID 52 (V): H 7.836 7.836 7.980 -0.144 RESID 53 (F): N 123.002 123.002 122.630 0.372 RESID 53 (F): HA 4.648 4.648 4.769 -0.121 RESID 53 (F): CA 57.600 57.600 56.678 0.922 RESID 53 (F): CB 39.400 39.400 41.960 -2.560 RESID 53 (F): H 8.284 8.284 8.173 0.111 RESID 54 (Q): N 122.278 122.278 121.163 1.115 RESID 54 (Q): HA 4.313 4.313 4.576 -0.263 RESID 54 (Q): CA 55.800 55.800 54.998 0.802 RESID 54 (Q): CB 29.500 29.500 29.759 -0.259 RESID 54 (Q): H 8.223 8.223 8.506 -0.283 RESID 55 (G): N 109.285 109.285 108.279 1.006 RESID 55 (G): CA 45.200 45.200 45.333 -0.133 RESID 55 (G): H 7.900 7.900 8.408 -0.508 RESID 56 (V): H 7.898 7.898 8.049 -0.151 RESID 57 (H): N 120.411 120.411 126.258 -5.847 RESID 57 (H): HA 4.249 4.249 4.806 -0.557 RESID 57 (H): H 8.529 8.529 8.344 0.185 RESID 58 (D): N 120.960 120.960 123.404 -2.444 RESID 58 (D): HA 4.610 4.610 4.227 0.383 RESID 58 (D): H 8.234 8.234 8.246 -0.012 RESID 59 (S): N 116.391 116.391 116.152 0.239 RESID 59 (S): HA 4.398 4.398 4.419 -0.021 RESID 59 (S): CA 58.500 58.500 58.532 -0.032 RESID 59 (S): CB 63.700 63.700 64.406 -0.706 RESID 59 (S): H 8.248 8.248 8.546 -0.298 RESID 60 (A): N 125.620 125.620 123.202 2.418 RESID 60 (A): HA 4.308 4.308 4.126 0.182 RESID 60 (A): CA 52.800 52.800 52.869 -0.069 RESID 60 (A): CB 19.161 19.161 18.414 0.747 RESID 60 (A): H 8.290 8.290 8.157 0.133 RESID 61 (E): N 119.550 119.550 118.962 0.588 RESID 61 (E): HA 4.251 4.251 4.309 -0.058 RESID 61 (E): CA 56.600 56.600 56.154 0.445 RESID 61 (E): CB 30.100 30.100 30.747 -0.647 RESID 61 (E): H 8.206 8.206 8.206 -0.000 RESID 62 (K): N 122.003 122.003 120.027 1.976 RESID 62 (K): HA 4.300 4.300 4.439 -0.139 RESID 62 (K): CA 56.800 56.800 56.547 0.253 RESID 62 (K): CB 32.900 32.900 32.949 -0.049 RESID 62 (K): H 8.157 8.157 8.644 -0.487 RESID 63 (G): N 109.728 109.728 111.500 -1.772 RESID 63 (G): CA 45.300 45.300 45.893 -0.593 RESID 63 (G): H 8.371 8.371 8.390 -0.019 RESID 64 (K): N 120.537 120.537 120.952 -0.415 RESID 64 (K): HA 4.340 4.340 4.051 0.289 RESID 64 (K): CA 56.200 56.200 57.001 -0.800 RESID 64 (K): CB 33.000 33.000 32.680 0.320 RESID 64 (K): H 8.078 8.078 8.073 0.005 RESID 65 (D): N 120.981 120.981 118.980 2.001 RESID 65 (D): HA 4.590 4.590 4.656 -0.066 RESID 65 (D): CA 54.300 54.300 53.505 0.794 RESID 65 (D): CB 41.200 41.200 42.162 -0.962 RESID 65 (D): H 8.336 8.336 8.604 -0.268 RESID 66 (N): N 119.056 119.056 116.217 2.839 RESID 66 (N): HA 4.691 4.691 4.931 -0.240 RESID 66 (N): CA 53.200 53.200 53.363 -0.163 RESID 66 (N): CB 39.000 39.000 39.636 -0.636 RESID 66 (N): H 8.280 8.280 8.365 -0.085 RESID 67 (A): N 124.164 124.164 122.064 2.100 RESID 67 (A): HA 4.313 4.313 4.452 -0.139 RESID 67 (A): CA 52.724 52.724 51.660 1.064 RESID 67 (A): CB 19.171 19.171 20.300 -1.129 RESID 67 (A): H 8.248 8.248 7.998 0.250 RESID 68 (E): N 119.599 119.599 117.837 1.762 RESID 68 (E): HA 4.282 4.282 4.473 -0.191 RESID 68 (E): CA 56.812 56.812 55.361 1.451 RESID 68 (E): CB 30.126 30.126 31.301 -1.175 RESID 68 (E): H 8.295 8.295 8.374 -0.079 RESID 69 (G): N 109.616 109.616 108.537 1.079 RESID 69 (G): CA 45.440 45.440 44.442 0.998 RESID 69 (G): H 8.348 8.348 8.438 -0.090 RESID 70 (Q): N 119.476 119.476 119.238 0.238 RESID 70 (Q): HA 4.388 4.388 4.152 0.236 RESID 70 (Q): CA 55.860 55.860 56.101 -0.241 RESID 70 (Q): CB 29.500 29.500 28.278 1.222 RESID 70 (Q): H 8.200 8.200 8.349 -0.149 RESID 71 (G): N 109.928 109.928 108.944 0.984 RESID 71 (G): CA 45.360 45.360 44.624 0.736 RESID 71 (G): H 8.438 8.438 7.861 0.577 RESID 72 (E): N 120.438 120.438 120.015 0.423 RESID 72 (E): HA 4.398 4.398 4.511 -0.113 RESID 72 (E): CA 56.400 56.400 56.228 0.172 RESID 72 (E): CB 30.700 30.700 29.957 0.743 RESID 72 (E): H 8.296 8.296 8.443 -0.147 RESID 73 (S): N 117.699 117.699 114.439 3.260 RESID 73 (S): HA 4.601 4.601 4.655 -0.054 RESID 73 (S): CA 58.011 58.011 56.656 1.355 RESID 73 (S): CB 64.816 64.816 63.991 0.825 RESID 73 (S): H 8.666 8.666 7.601 1.065 RESID 74 (L): N 125.422 125.422 121.935 3.487 RESID 74 (L): HA 4.241 4.241 4.078 0.163 RESID 74 (L): CA 57.723 57.723 56.834 0.889 RESID 74 (L): CB 42.155 42.155 41.343 0.812 RESID 74 (L): H 8.899 8.899 8.743 0.156 RESID 75 (A): N 120.685 120.685 121.326 -0.641 RESID 75 (A): HA 4.021 4.021 3.931 0.090 RESID 75 (A): CA 54.800 54.800 54.493 0.307 RESID 75 (A): CB 18.600 18.600 18.289 0.311 RESID 75 (A): H 8.389 8.389 7.907 0.482 RESID 76 (D): N 117.754 117.754 118.802 -1.048 RESID 76 (D): HA 4.434 4.434 4.254 0.180 RESID 76 (D): CA 56.700 56.700 57.351 -0.651 RESID 76 (D): CB 40.683 40.683 40.609 0.074 RESID 76 (D): H 7.777 7.777 7.922 -0.145 RESID 77 (Q): N 119.402 119.402 118.212 1.190 RESID 77 (Q): HA 4.221 4.221 4.004 0.217 RESID 77 (Q): CA 57.844 57.844 58.495 -0.651 RESID 77 (Q): CB 29.602 29.602 28.495 1.107 RESID 77 (Q): H 8.038 8.038 7.885 0.153 RESID 78 (A): N 121.376 121.376 122.490 -1.114 RESID 78 (A): HA 4.171 4.171 4.071 0.100 RESID 78 (A): CA 54.550 54.550 54.845 -0.295 RESID 78 (A): CB 18.854 18.854 18.318 0.536 RESID 78 (A): H 8.427 8.427 7.674 0.753 RESID 79 (R): N 117.905 117.905 118.834 -0.929 RESID 79 (R): HA 4.018 4.018 4.065 -0.047 RESID 79 (R): CA 59.293 59.293 58.851 0.442 RESID 79 (R): CB 30.159 30.159 29.450 0.709 RESID 79 (R): H 8.031 8.031 8.000 0.031 RESID 80 (D): N 120.290 120.290 119.703 0.587 RESID 80 (D): HA 4.561 4.561 4.461 0.100 RESID 80 (D): CA 56.276 56.276 57.456 -1.180 RESID 80 (D): CB 40.500 40.500 41.017 -0.517 RESID 80 (D): H 8.126 8.126 8.050 0.076 RESID 81 (Y): N 120.191 120.191 120.692 -0.501 RESID 81 (Y): HA 4.340 4.340 4.304 0.036 RESID 81 (Y): CA 61.119 61.119 60.574 0.545 RESID 81 (Y): CB 38.500 38.500 38.655 -0.155 RESID 81 (Y): H 8.250 8.250 7.623 0.627 RESID 82 (M): N 117.996 117.996 118.849 -0.853 RESID 82 (M): HA 4.222 4.222 3.963 0.259 RESID 82 (M): CA 58.618 58.618 59.752 -1.134 RESID 82 (M): CB 32.875 32.875 32.273 0.603 RESID 82 (M): H 8.354 8.354 8.436 -0.082 RESID 83 (G): N 106.902 106.902 104.640 2.262 RESID 83 (G): CA 47.200 47.200 47.193 0.007 RESID 83 (G): H 8.365 8.365 7.816 0.549 RESID 84 (A): N 124.830 124.830 123.270 1.560 RESID 84 (A): HA 4.318 4.318 4.276 0.042 RESID 84 (A): CA 54.278 54.278 53.852 0.426 RESID 84 (A): CB 18.569 18.569 18.190 0.379 RESID 84 (A): H 7.950 7.950 7.261 0.689 RESID 85 (A): N 120.542 120.542 121.130 -0.588 RESID 85 (A): HA 4.037 4.037 3.903 0.134 RESID 85 (A): CA 54.979 54.979 54.884 0.095 RESID 85 (A): CB 18.500 18.500 18.185 0.315 RESID 85 (A): H 8.274 8.274 8.049 0.225 RESID 86 (K): N 116.920 116.920 118.872 -1.952 RESID 86 (K): HA 3.887 3.887 4.011 -0.124 RESID 86 (K): CA 60.060 60.060 58.733 1.327 RESID 86 (K): CB 32.300 32.300 31.701 0.599 RESID 86 (K): H 8.265 8.265 7.626 0.639 RESID 87 (S): N 113.664 113.664 115.167 -1.503 RESID 87 (S): HA 4.312 4.312 4.048 0.264 RESID 87 (S): CA 61.330 61.330 61.386 -0.056 RESID 87 (S): CB 62.900 62.900 62.767 0.134 RESID 87 (S): H 7.926 7.926 7.677 0.249 RESID 88 (K): N 120.310 120.310 121.481 -1.171 RESID 88 (K): HA 4.386 4.386 4.051 0.335 RESID 88 (K): CA 57.344 57.344 59.021 -1.677 RESID 88 (K): CB 31.800 31.800 32.292 -0.492 RESID 88 (K): H 7.859 7.859 7.638 0.221 RESID 89 (L): N 119.648 119.648 121.662 -2.014 RESID 89 (L): HA 4.101 4.101 3.950 0.151 RESID 89 (L): CA 58.067 58.067 57.792 0.275 RESID 89 (L): CB 41.500 41.500 40.878 0.622 RESID 89 (L): H 8.158 8.158 7.816 0.342 RESID 90 (N): N 117.422 117.422 117.193 0.229 RESID 90 (N): HA 4.398 4.398 4.362 0.036 RESID 90 (N): CA 57.059 57.059 56.374 0.685 RESID 90 (N): CB 38.500 38.500 37.927 0.573 RESID 90 (N): H 8.240 8.240 7.962 0.278 RESID 91 (D): N 119.945 119.945 118.630 1.315 RESID 91 (D): HA 4.441 4.441 4.434 0.007 RESID 91 (D): CA 57.344 57.344 57.671 -0.327 RESID 91 (D): CB 40.300 40.300 40.592 -0.292 RESID 91 (D): H 8.111 8.111 7.578 0.533 RESID 92 (A): N 123.226 123.226 122.203 1.023 RESID 92 (A): HA 4.174 4.174 4.190 -0.016 RESID 92 (A): CA 55.373 55.373 54.852 0.521 RESID 92 (A): CB 18.300 18.300 18.388 -0.088 RESID 92 (A): H 8.240 8.240 7.456 0.784 RESID 93 (V): N 117.940 117.940 119.180 -1.240 RESID 93 (V): HA 3.599 3.599 3.583 0.016 RESID 93 (V): CA 66.893 66.893 66.642 0.251 RESID 93 (V): CB 31.613 31.613 30.769 0.844 RESID 93 (V): H 8.410 8.410 8.179 0.231 RESID 94 (E): N 120.610 120.610 119.528 1.082 RESID 94 (E): HA 4.050 4.050 3.907 0.143 RESID 94 (E): CA 59.600 59.600 59.563 0.037 RESID 94 (E): CB 29.600 29.600 29.448 0.152 RESID 94 (E): H 8.289 8.289 7.918 0.371 RESID 95 (Y): N 120.241 120.241 118.676 1.565 RESID 95 (Y): HA 4.270 4.270 4.184 0.086 RESID 95 (Y): CA 61.300 61.300 61.708 -0.408 RESID 95 (Y): CB 38.700 38.700 38.733 -0.032 RESID 95 (Y): H 8.186 8.186 7.375 0.811 RESID 96 (V): N 116.942 116.942 118.474 -1.532 RESID 96 (V): HA 3.546 3.546 3.633 -0.087 RESID 96 (V): CA 66.070 66.070 66.276 -0.206 RESID 96 (V): CB 31.745 31.745 31.526 0.219 RESID 96 (V): H 8.394 8.394 8.171 0.223 RESID 97 (S): N 113.924 113.924 115.163 -1.239 RESID 97 (S): HA 4.145 4.145 4.193 -0.048 RESID 97 (S): CA 61.393 61.393 61.229 0.164 RESID 97 (S): CB 63.415 63.415 62.588 0.827 RESID 97 (S): H 8.433 8.433 8.621 -0.188 RESID 98 (G): N 107.509 107.509 108.544 -1.035 RESID 98 (G): CA 46.298 46.298 45.856 0.442 RESID 98 (G): H 7.899 7.899 7.554 0.345 RESID 99 (R): N 119.471 119.471 119.478 -0.007 RESID 99 (R): HA 4.268 4.268 4.209 0.059 RESID 99 (R): CA 56.527 56.527 56.001 0.526 RESID 99 (R): CB 30.300 30.300 30.801 -0.501 RESID 99 (R): H 7.696 7.696 7.669 0.027 RESID 100 (V): N 117.316 117.316 121.946 -4.630 RESID 100 (V): HA 3.960 3.960 3.930 0.030 RESID 100 (V): CA 63.400 63.400 61.829 1.571 RESID 100 (V): CB 32.320 32.320 29.522 2.798 RESID 100 (V): H 7.906 7.906 7.207 0.699 RESID 101 (H): N 119.155 119.155 123.044 -3.889 RESID 101 (H): HA 4.701 4.701 4.156 0.545 RESID 101 (H): CA 56.200 56.200 57.314 -1.114 RESID 101 (H): CB 30.048 30.048 29.116 0.931 RESID 101 (H): H 8.130 8.130 8.278 -0.148 RESID 102 (G): N 109.145 109.145 112.563 -3.418 RESID 102 (G): CA 45.333 45.333 44.396 0.937 RESID 102 (G): H 8.086 8.086 8.119 -0.033 RESID 103 (E): N 119.345 119.345 118.390 0.955 RESID 103 (E): HA 4.330 4.330 4.131 0.199 RESID 103 (E): CA 62.300 62.300 58.044 4.256 RESID 103 (E): CB 32.754 32.754 28.682 4.072 RESID 103 (E): H 7.932 7.932 8.692 -0.760 RESID 104 (E): N 122.105 122.105 122.066 0.039 RESID 104 (E): HA 4.272 4.272 4.517 -0.245 RESID 104 (E): CA 56.232 56.232 55.913 0.319 RESID 104 (E): CB 30.500 30.500 31.559 -1.059 RESID 104 (E): H 8.325 8.325 8.032 0.293 RESID 105 (D): N 124.188 124.188 124.064 0.124 RESID 105 (D): HA 4.610 4.610 4.808 -0.198 RESID 105 (D): CA 54.520 54.520 53.250 1.270 RESID 105 (D): CB 40.700 40.700 41.282 -0.583 RESID 105 (D): H 8.077 8.077 8.431 -0.354 RESID 106 (P): HA 4.484 4.484 4.711 -0.227 RESID 106 (P): CA 63.824 63.824 63.170 0.654 RESID 106 (P): CB 32.200 32.200 32.684 -0.485 RESID 107 (T): N 111.950 111.950 110.164 1.786 RESID 107 (T): HA 4.273 4.273 4.310 -0.037 RESID 107 (T): CA 62.700 62.700 62.574 0.126 RESID 107 (T): CB 69.400 69.400 68.856 0.544 RESID 107 (T): H 8.339 8.339 8.123 0.216 RESID 108 (K): N 123.349 123.349 123.413 -0.064 RESID 108 (K): HA 4.357 4.357 4.133 0.224 RESID 108 (K): CA 56.000 56.000 56.943 -0.943 RESID 108 (K): CB 32.800 32.800 32.300 0.500 RESID 108 (K): H 7.727 7.727 8.144 -0.417 N HA C CA CB H RESID 4 (A): 2.234 0.111 ----- 0.760 -0.124 0.361 RESID 5 (G): -1.124 ----- ----- -0.012 ----- -1.770 RESID 6 (R): -1.984 -0.747 ----- ----- ----- -0.862 RESID 7 (K): 1.685 -0.671 ----- 0.189 -2.225 -1.091 RESID 8 (G): ----- ----- ----- ----- ----- -0.304 RESID 9 (F): 3.607 -0.597 ----- -2.575 -1.000 -1.513 RESID 10 (G): 10.313 ----- ----- 1.051 ----- -0.184 RESID 11 (E): 1.829 -0.588 ----- 1.865 -1.548 -0.824 RESID 12 (K): 1.225 -0.533 ----- 0.144 -0.664 -0.404 RESID 13 (A): -0.446 -0.183 ----- 1.054 -0.926 -0.051 RESID 14 (S): -1.717 -0.742 ----- 0.452 -1.115 -0.768 RESID 15 (E): 1.354 -0.753 ----- -7.978 -0.959 -0.622 RESID 16 (A): -0.869 -0.513 ----- 0.721 -0.878 -0.231 RESID 17 (L): 0.228 -0.440 ----- 0.402 -1.829 -0.255 RESID 18 (K): 2.511 -0.542 ----- -0.754 -1.262 -0.512 RESID 19 (P): ----- -0.202 ----- 0.140 -0.795 ----- RESID 20 (D): 2.538 -0.086 ----- 0.361 -0.735 -0.057 RESID 21 (S): 0.898 0.264 ----- 0.016 0.276 0.165 RESID 22 (Q): 0.745 -0.183 ----- ----- ----- 0.097 RESID 23 (K): 1.550 -0.127 ----- -0.148 -2.298 -0.097 RESID 24 (S): 12.487 0.346 ----- -1.541 0.341 -0.234 RESID 25 (Y): 1.868 -0.244 ----- 1.339 -2.761 -0.056 RESID 26 (A): -4.558 -0.370 ----- 1.877 -0.994 -0.035 RESID 27 (E): -2.714 -0.848 ----- 1.948 -2.587 -0.833 RESID 28 (Q): -1.290 -0.624 ----- 2.100 -1.132 -0.631 RESID 29 (G): -1.828 ----- ----- 1.117 ----- 0.156 RESID 30 (K): 1.205 0.181 ----- 1.166 -2.564 0.038 RESID 31 (E): 2.556 0.140 ----- 3.515 1.924 -0.063 RESID 32 (Y): -1.598 -0.039 ----- -0.056 0.257 -0.209 RESID 33 (I): 0.640 0.077 ----- -0.218 1.013 0.373 RESID 34 (T): 3.023 0.001 ----- 2.176 -0.820 0.349 RESID 35 (D): 1.235 -0.264 ----- 1.980 -0.922 0.049 RESID 36 (K): -0.730 -0.168 ----- 0.101 -0.607 -0.309 RESID 37 (A): 0.513 0.109 ----- 1.116 1.211 -0.207 RESID 38 (D): -3.026 -0.084 ----- 1.009 -0.533 -0.391 RESID 39 (K): -0.134 -0.185 ----- 0.940 -0.647 0.066 RESID 40 (V): 1.550 -0.102 ----- -0.505 -0.135 -0.297 RESID 41 (A): 2.727 -0.218 ----- 0.966 -0.773 0.263 RESID 42 (G): -1.128 ----- ----- 0.467 ----- -0.146 RESID 43 (K): 1.752 -0.288 ----- 0.007 -1.363 0.092 RESID 44 (V): -1.525 -0.228 ----- -0.333 -0.061 -0.383 RESID 45 (Q): -0.919 -0.550 ----- -0.421 -1.873 -0.062 RESID 46 (P): ----- -0.484 ----- -1.275 -0.057 ----- RESID 47 (E): 3.920 -0.058 ----- 0.162 -0.399 -0.369 RESID 48 (D): 0.619 0.113 ----- 1.783 -10.299 0.141 RESID 49 (N): 2.717 0.044 ----- -1.765 1.474 -0.225 RESID 50 (K): -0.732 0.142 ----- ----- ----- -0.096 RESID 51 (G): -2.685 ----- ----- 0.948 ----- 0.211 RESID 52 (V): -1.184 -0.100 ----- -0.213 0.218 -0.144 RESID 53 (F): 0.372 -0.121 ----- 0.922 -2.560 0.111 RESID 54 (Q): 1.115 -0.263 ----- 0.802 -0.259 -0.283 RESID 55 (G): 1.006 ----- ----- -0.133 ----- -0.508 RESID 56 (V): ----- ----- ----- ----- ----- -0.151 RESID 57 (H): -5.847 -0.557 ----- ----- ----- 0.185 RESID 58 (D): -2.444 0.383 ----- ----- ----- -0.012 RESID 59 (S): 0.239 -0.021 ----- -0.032 -0.706 -0.298 RESID 60 (A): 2.418 0.182 ----- -0.069 0.747 0.133 RESID 61 (E): 0.588 -0.058 ----- 0.445 -0.647 -0.000 RESID 62 (K): 1.976 -0.139 ----- 0.253 -0.049 -0.487 RESID 63 (G): -1.772 ----- ----- -0.593 ----- -0.019 RESID 64 (K): -0.415 0.289 ----- -0.800 0.320 0.005 RESID 65 (D): 2.001 -0.066 ----- 0.794 -0.962 -0.268 RESID 66 (N): 2.839 -0.240 ----- -0.163 -0.636 -0.085 RESID 67 (A): 2.100 -0.139 ----- 1.064 -1.129 0.250 RESID 68 (E): 1.762 -0.191 ----- 1.451 -1.175 -0.079 RESID 69 (G): 1.079 ----- ----- 0.998 ----- -0.090 RESID 70 (Q): 0.238 0.236 ----- -0.241 1.222 -0.149 RESID 71 (G): 0.984 ----- ----- 0.736 ----- 0.577 RESID 72 (E): 0.423 -0.113 ----- 0.172 0.743 -0.147 RESID 73 (S): 3.260 -0.054 ----- 1.355 0.825 1.065 RESID 74 (L): 3.487 0.163 ----- 0.889 0.812 0.156 RESID 75 (A): -0.641 0.090 ----- 0.307 0.311 0.482 RESID 76 (D): -1.048 0.180 ----- -0.651 0.074 -0.145 RESID 77 (Q): 1.190 0.217 ----- -0.651 1.107 0.153 RESID 78 (A): -1.114 0.100 ----- -0.295 0.536 0.753 RESID 79 (R): -0.929 -0.047 ----- 0.442 0.709 0.031 RESID 80 (D): 0.587 0.100 ----- -1.180 -0.517 0.076 RESID 81 (Y): -0.501 0.036 ----- 0.545 -0.155 0.627 RESID 82 (M): -0.853 0.259 ----- -1.134 0.603 -0.082 RESID 83 (G): 2.262 ----- ----- 0.007 ----- 0.549 RESID 84 (A): 1.560 0.042 ----- 0.426 0.379 0.689 RESID 85 (A): -0.588 0.134 ----- 0.095 0.315 0.225 RESID 86 (K): -1.952 -0.124 ----- 1.327 0.599 0.639 RESID 87 (S): -1.503 0.264 ----- -0.056 0.134 0.249 RESID 88 (K): -1.171 0.335 ----- -1.677 -0.492 0.221 RESID 89 (L): -2.014 0.151 ----- 0.275 0.622 0.342 RESID 90 (N): 0.229 0.036 ----- 0.685 0.573 0.278 RESID 91 (D): 1.315 0.007 ----- -0.327 -0.292 0.533 RESID 92 (A): 1.023 -0.016 ----- 0.521 -0.088 0.784 RESID 93 (V): -1.240 0.016 ----- 0.251 0.844 0.231 RESID 94 (E): 1.082 0.143 ----- 0.037 0.152 0.371 RESID 95 (Y): 1.565 0.086 ----- -0.408 -0.032 0.811 RESID 96 (V): -1.532 -0.087 ----- -0.206 0.219 0.223 RESID 97 (S): -1.239 -0.048 ----- 0.164 0.827 -0.188 RESID 98 (G): -1.035 ----- ----- 0.442 ----- 0.345 RESID 99 (R): -0.007 0.059 ----- 0.526 -0.501 0.027 RESID 100 (V): -4.630 0.030 ----- 1.571 2.798 0.699 RESID 101 (H): -3.889 0.545 ----- -1.114 0.931 -0.148 RESID 102 (G): -3.418 ----- ----- 0.937 ----- -0.033 RESID 103 (E): 0.955 0.199 ----- 4.256 4.072 -0.760 RESID 104 (E): 0.039 -0.245 ----- 0.319 -1.059 0.293 RESID 105 (D): 0.124 -0.198 ----- 1.270 -0.583 -0.354 RESID 106 (P): ----- -0.227 ----- 0.654 -0.485 ----- RESID 107 (T): 1.786 -0.037 ----- 0.126 0.544 0.216 RESID 108 (K): -0.064 0.224 ----- -0.943 0.500 -0.417 DATA CS_STAT_INFO N RMS: 2.500 ppm Count: 100 Average Difference: -0.371 +/- 2.485 ppm DATA CS_STAT_INFO HA RMS: 0.322 ppm Count: 118 Average Difference: 0.092 +/- 0.310 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.351 ppm Count: 98 Average Difference: -0.291 +/- 1.326 ppm DATA CS_STAT_INFO CB RMS: 1.599 ppm Count: 86 Average Difference: 0.337 +/- 1.572 ppm DATA CS_STAT_INFO HN RMS: 0.452 ppm Count: 103 Average Difference: 0.043 +/- 0.452 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 3 (D): HA 4.610 4.610 4.510 0.100 RESID 3 (D): H 8.330 8.330 8.640 -0.310 RESID 4 (A): N 124.218 124.218 121.495 2.723 RESID 4 (A): HA 4.260 4.260 4.289 -0.029 RESID 4 (A): CA 53.000 53.000 52.285 0.715 RESID 4 (A): CB 18.965 18.965 19.780 -0.816 RESID 4 (A): H 8.180 8.180 7.789 0.391 RESID 5 (G): N 107.349 107.349 107.254 0.095 RESID 5 (G): CA 45.100 45.100 45.241 -0.141 RESID 5 (G): H 8.344 8.344 8.917 -0.573 RESID 6 (R): N 119.351 119.351 121.597 -2.246 RESID 6 (R): HA 4.270 4.270 4.674 -0.404 RESID 6 (R): H 7.971 7.971 8.643 -0.672 RESID 7 (K): N 122.700 122.700 123.336 -0.636 RESID 7 (K): HA 4.280 4.280 4.829 -0.549 RESID 7 (K): CA 56.400 56.400 55.393 1.007 RESID 7 (K): CB 32.900 32.900 33.752 -0.852 RESID 7 (K): H 8.034 8.034 8.536 -0.502 RESID 8 (G): H 8.340 8.340 8.219 0.121 RESID 9 (F): N 122.017 122.017 122.572 -0.555 RESID 9 (F): HA 4.620 4.620 4.512 0.108 RESID 9 (F): CA 56.000 56.000 57.747 -1.747 RESID 9 (F): CB 39.950 39.950 39.642 0.308 RESID 9 (F): H 8.093 8.093 8.590 -0.497 RESID 10 (G): N 120.389 120.389 109.553 10.836 RESID 10 (G): CA 45.554 45.554 45.044 0.510 RESID 10 (G): H 7.996 7.996 7.961 0.035 RESID 11 (E): N 120.847 120.847 118.418 2.429 RESID 11 (E): HA 4.260 4.260 4.508 -0.248 RESID 11 (E): CA 57.061 57.061 55.884 1.177 RESID 11 (E): CB 30.200 30.200 31.099 -0.899 RESID 11 (E): H 8.168 8.168 8.342 -0.174 RESID 12 (K): N 121.524 121.524 119.531 1.993 RESID 12 (K): HA 4.280 4.280 5.089 -0.809 RESID 12 (K): CA 56.552 56.552 55.711 0.841 RESID 12 (K): CB 32.800 32.800 34.992 -2.192 RESID 12 (K): H 8.273 8.273 8.685 -0.412 RESID 13 (A): N 124.765 124.765 123.451 1.314 RESID 13 (A): HA 4.260 4.260 5.202 -0.942 RESID 13 (A): CA 53.056 53.056 51.799 1.257 RESID 13 (A): CB 18.900 18.900 21.203 -2.303 RESID 13 (A): H 8.288 8.288 8.659 -0.371 RESID 14 (S): N 114.047 114.047 113.693 0.354 RESID 14 (S): HA 4.342 4.342 5.062 -0.720 RESID 14 (S): CA 58.918 58.918 58.347 0.571 RESID 14 (S): CB 63.539 63.539 64.526 -0.987 RESID 14 (S): H 8.145 8.145 8.727 -0.582 RESID 15 (E): N 122.145 122.145 119.629 2.516 RESID 15 (E): HA 4.260 4.260 5.002 -0.742 RESID 15 (E): CA 48.017 48.017 55.803 -7.786 RESID 15 (E): CB 30.341 30.341 31.687 -1.346 RESID 15 (E): H 8.223 8.223 8.827 -0.604 RESID 16 (A): N 123.491 123.491 122.853 0.638 RESID 16 (A): HA 4.284 4.284 4.475 -0.191 RESID 16 (A): CA 52.500 52.500 51.819 0.681 RESID 16 (A): CB 19.200 19.200 19.611 -0.411 RESID 16 (A): H 8.033 8.033 8.453 -0.420 RESID 17 (L): N 120.066 120.066 118.950 1.116 RESID 17 (L): HA 4.334 4.334 4.175 0.159 RESID 17 (L): CA 54.900 54.900 55.673 -0.773 RESID 17 (L): CB 42.300 42.300 42.681 -0.381 RESID 17 (L): H 7.901 7.901 8.139 -0.238 RESID 18 (K): N 122.658 122.658 119.787 2.871 RESID 18 (K): HA 4.280 4.280 4.510 -0.230 RESID 18 (K): CA 54.000 54.000 55.391 -1.391 RESID 18 (K): CB 32.637 32.637 31.963 0.674 RESID 18 (K): H 8.081 8.081 8.305 -0.224 RESID 19 (P): HA 4.427 4.427 4.803 -0.376 RESID 19 (P): CA 63.300 63.300 63.424 -0.124 RESID 19 (P): CB 31.900 31.900 32.495 -0.595 RESID 20 (D): N 119.912 119.912 117.600 2.312 RESID 20 (D): HA 4.571 4.571 4.732 -0.161 RESID 20 (D): CA 54.500 54.500 53.687 0.813 RESID 20 (D): CB 40.900 40.900 42.317 -1.417 RESID 20 (D): H 8.398 8.398 8.398 0.000 RESID 21 (S): N 115.552 115.552 115.176 0.376 RESID 21 (S): HA 4.513 4.513 4.883 -0.370 RESID 21 (S): CA 58.726 58.726 57.629 1.097 RESID 21 (S): CB 63.709 63.709 65.446 -1.737 RESID 21 (S): H 8.113 8.113 8.244 -0.131 RESID 22 (Q): N 119.920 119.920 118.984 0.936 RESID 22 (Q): HA 4.280 4.280 4.304 -0.024 RESID 22 (Q): H 8.224 8.224 8.361 -0.137 RESID 23 (K): N 121.734 121.734 121.393 0.341 RESID 23 (K): HA 4.280 4.280 4.399 -0.119 RESID 23 (K): CA 56.173 56.173 57.677 -1.504 RESID 23 (K): CB 30.593 30.593 33.009 -2.416 RESID 23 (K): H 8.415 8.415 8.148 0.267 RESID 24 (S): N 126.408 126.408 115.421 10.987 RESID 24 (S): HA 4.510 4.510 4.816 -0.306 RESID 24 (S): CA 57.341 57.341 57.817 -0.476 RESID 24 (S): CB 63.800 63.800 63.986 -0.186 RESID 24 (S): H 7.595 7.595 8.431 -0.836 RESID 25 (Y): N 120.790 120.790 120.343 0.447 RESID 25 (Y): HA 4.456 4.456 5.174 -0.718 RESID 25 (Y): CA 59.736 59.736 58.320 1.416 RESID 25 (Y): CB 38.069 38.069 40.182 -2.113 RESID 25 (Y): H 8.370 8.370 8.917 -0.547 RESID 26 (A): N 122.684 122.684 122.686 -0.002 RESID 26 (A): HA 4.164 4.164 4.674 -0.510 RESID 26 (A): CA 54.000 54.000 52.024 1.976 RESID 26 (A): CB 18.900 18.900 20.296 -1.395 RESID 26 (A): H 8.405 8.405 8.340 0.065 RESID 27 (E): N 118.504 118.504 118.501 0.003 RESID 27 (E): HA 4.116 4.116 4.942 -0.826 RESID 27 (E): CA 58.000 58.000 55.731 2.269 RESID 27 (E): CB 30.000 30.000 31.226 -1.226 RESID 27 (E): H 7.988 7.988 8.836 -0.848 RESID 28 (Q): N 119.735 119.735 118.445 1.290 RESID 28 (Q): HA 4.224 4.224 4.917 -0.693 RESID 28 (Q): CA 57.600 57.600 55.477 2.123 RESID 28 (Q): CB 29.400 29.400 31.497 -2.097 RESID 28 (Q): H 8.282 8.282 9.082 -0.800 RESID 29 (G): N 108.734 108.734 108.960 -0.226 RESID 29 (G): CA 46.400 46.400 44.723 1.677 RESID 29 (G): H 8.645 8.645 8.728 -0.083 RESID 30 (K): N 120.800 120.800 119.512 1.288 RESID 30 (K): HA 4.280 4.280 5.064 -0.784 RESID 30 (K): CA 57.992 57.992 55.553 2.439 RESID 30 (K): CB 29.800 29.800 35.930 -6.130 RESID 30 (K): H 8.140 8.140 8.792 -0.652 RESID 31 (E): N 119.994 119.994 120.610 -0.616 RESID 31 (E): HA 4.260 4.260 4.420 -0.160 RESID 31 (E): CA 59.400 59.400 55.887 3.513 RESID 31 (E): CB 32.521 32.521 31.514 1.007 RESID 31 (E): H 8.039 8.039 9.065 -1.026 RESID 32 (Y): N 119.254 119.254 119.822 -0.568 RESID 32 (Y): HA 4.630 4.630 4.825 -0.195 RESID 32 (Y): CA 58.020 58.020 57.158 0.862 RESID 32 (Y): CB 39.160 39.160 38.721 0.439 RESID 32 (Y): H 7.994 7.994 7.906 0.088 RESID 33 (I): N 121.600 121.600 118.231 3.369 RESID 33 (I): HA 4.024 4.024 4.787 -0.763 RESID 33 (I): CA 62.100 62.100 61.091 1.009 RESID 33 (I): CB 38.300 38.300 40.221 -1.921 RESID 33 (I): H 8.260 8.260 8.315 -0.055 RESID 34 (T): N 115.849 115.849 113.728 2.121 RESID 34 (T): HA 4.480 4.480 4.605 -0.125 RESID 34 (T): CA 63.600 63.600 63.128 0.472 RESID 34 (T): CB 69.300 69.300 69.577 -0.277 RESID 34 (T): H 8.082 8.082 8.585 -0.503 RESID 35 (D): N 122.190 122.190 119.042 3.148 RESID 35 (D): HA 4.554 4.554 4.809 -0.255 RESID 35 (D): CA 55.400 55.400 53.765 1.635 RESID 35 (D): CB 41.500 41.500 43.133 -1.633 RESID 35 (D): H 8.102 8.102 8.096 0.006 RESID 36 (K): N 119.451 119.451 119.835 -0.384 RESID 36 (K): HA 4.210 4.210 4.416 -0.206 RESID 36 (K): CA 56.500 56.500 56.310 0.190 RESID 36 (K): CB 32.500 32.500 33.106 -0.606 RESID 36 (K): H 7.983 7.983 8.622 -0.639 RESID 37 (A): N 123.038 123.038 123.109 -0.071 RESID 37 (A): HA 4.181 4.181 4.106 0.075 RESID 37 (A): CA 53.600 53.600 52.588 1.012 RESID 37 (A): CB 18.800 18.800 18.986 -0.186 RESID 37 (A): H 8.241 8.241 8.087 0.154 RESID 38 (D): N 118.323 118.323 119.661 -1.338 RESID 38 (D): HA 4.504 4.504 4.579 -0.075 RESID 38 (D): CA 55.100 55.100 53.788 1.312 RESID 38 (D): CB 41.000 41.000 41.861 -0.861 RESID 38 (D): H 8.144 8.144 8.368 -0.224 RESID 39 (K): N 120.011 120.011 120.081 -0.070 RESID 39 (K): HA 4.275 4.275 4.151 0.124 RESID 39 (K): CA 56.900 56.900 56.744 0.156 RESID 39 (K): CB 32.754 32.754 31.625 1.129 RESID 39 (K): H 7.960 7.960 8.280 -0.320 RESID 40 (V): N 119.113 119.113 121.414 -2.301 RESID 40 (V): HA 4.044 4.044 4.256 -0.212 RESID 40 (V): CA 62.900 62.900 62.441 0.459 RESID 40 (V): CB 32.500 32.500 31.464 1.036 RESID 40 (V): H 7.948 7.948 8.288 -0.340 RESID 41 (A): N 125.220 125.220 128.747 -3.527 RESID 41 (A): HA 4.294 4.294 4.729 -0.435 RESID 41 (A): CA 52.900 52.900 51.980 0.920 RESID 41 (A): CB 19.100 19.100 20.473 -1.373 RESID 41 (A): H 8.168 8.168 8.168 -0.000 RESID 42 (G): N 107.007 107.007 108.005 -0.998 RESID 42 (G): CA 45.400 45.400 45.273 0.127 RESID 42 (G): H 8.130 8.130 9.539 -1.409 RESID 43 (K): N 122.310 122.310 119.621 2.689 RESID 43 (K): HA 4.371 4.371 4.727 -0.356 RESID 43 (K): CA 56.000 56.000 55.362 0.638 RESID 43 (K): CB 33.000 33.000 35.050 -2.050 RESID 43 (K): H 8.253 8.253 8.584 -0.331 RESID 44 (V): N 120.734 120.734 120.381 0.353 RESID 44 (V): HA 4.140 4.140 4.117 0.023 RESID 44 (V): CA 62.000 62.000 62.864 -0.864 RESID 44 (V): CB 32.700 32.700 32.374 0.326 RESID 44 (V): H 8.026 8.026 8.384 -0.358 RESID 45 (Q): N 124.893 124.893 121.152 3.741 RESID 45 (Q): HA 4.280 4.280 4.271 0.009 RESID 45 (Q): CA 53.400 53.400 55.794 -2.394 RESID 45 (Q): CB 29.000 29.000 27.318 1.682 RESID 45 (Q): H 8.385 8.385 8.356 0.029 RESID 46 (P): HA 4.171 4.171 4.496 -0.325 RESID 46 (P): CA 61.800 61.800 63.185 -1.385 RESID 46 (P): CB 32.929 32.929 32.855 0.075 RESID 47 (E): N 123.526 123.526 118.783 4.743 RESID 47 (E): HA 4.260 4.260 4.451 -0.191 RESID 47 (E): CA 56.200 56.200 56.063 0.137 RESID 47 (E): CB 30.700 30.700 31.873 -1.173 RESID 47 (E): H 8.039 8.039 8.998 -0.959 RESID 48 (D): N 122.131 122.131 120.547 1.584 RESID 48 (D): HA 4.598 4.598 4.979 -0.381 RESID 48 (D): CA 56.330 56.330 53.596 2.734 RESID 48 (D): CB 30.700 30.700 43.096 -12.396 RESID 48 (D): H 8.402 8.402 8.634 -0.232 RESID 49 (N): N 121.154 121.154 117.331 3.823 RESID 49 (N): HA 4.700 4.700 4.814 -0.114 RESID 49 (N): CA 51.600 51.600 53.061 -1.461 RESID 49 (N): CB 41.573 41.573 40.419 1.154 RESID 49 (N): H 8.338 8.338 8.361 -0.023 RESID 50 (K): N 120.660 120.660 119.761 0.899 RESID 50 (K): HA 4.299 4.299 4.776 -0.477 RESID 50 (K): H 8.247 8.247 8.855 -0.608 RESID 51 (G): N 108.915 108.915 109.298 -0.383 RESID 51 (G): CA 45.400 45.400 44.686 0.714 RESID 51 (G): H 8.320 8.320 8.388 -0.068 RESID 52 (V): N 118.906 118.906 119.752 -0.846 RESID 52 (V): HA 4.046 4.046 4.227 -0.181 RESID 52 (V): CA 62.400 62.400 61.488 0.912 RESID 52 (V): CB 32.500 32.500 33.866 -1.366 RESID 52 (V): H 7.836 7.836 8.279 -0.443 RESID 53 (F): N 123.002 123.002 121.958 1.044 RESID 53 (F): HA 4.648 4.648 5.135 -0.487 RESID 53 (F): CA 57.600 57.600 57.090 0.510 RESID 53 (F): CB 39.400 39.400 40.640 -1.240 RESID 53 (F): H 8.284 8.284 7.686 0.598 RESID 54 (Q): N 122.278 122.278 120.799 1.479 RESID 54 (Q): HA 4.313 4.313 4.592 -0.279 RESID 54 (Q): CA 55.800 55.800 55.837 -0.037 RESID 54 (Q): CB 29.500 29.500 30.580 -1.080 RESID 54 (Q): H 8.223 8.223 8.588 -0.365 RESID 55 (G): N 109.285 109.285 109.773 -0.488 RESID 55 (G): CA 45.200 45.200 45.394 -0.194 RESID 55 (G): H 7.900 7.900 9.253 -1.353 RESID 56 (V): H 7.898 7.898 8.238 -0.340 RESID 57 (H): N 120.411 120.411 120.373 0.038 RESID 57 (H): HA 4.249 4.249 4.310 -0.061 RESID 57 (H): H 8.529 8.529 8.492 0.037 RESID 58 (D): N 120.960 120.960 123.952 -2.992 RESID 58 (D): HA 4.610 4.610 4.998 -0.388 RESID 58 (D): H 8.234 8.234 8.340 -0.106 RESID 59 (S): N 116.391 116.391 115.311 1.080 RESID 59 (S): HA 4.398 4.398 5.201 -0.803 RESID 59 (S): CA 58.500 58.500 57.725 0.775 RESID 59 (S): CB 63.700 63.700 65.656 -1.956 RESID 59 (S): H 8.248 8.248 8.546 -0.298 RESID 60 (A): N 125.620 125.620 123.306 2.314 RESID 60 (A): HA 4.308 4.308 4.627 -0.319 RESID 60 (A): CA 52.800 52.800 51.679 1.121 RESID 60 (A): CB 19.161 19.161 20.082 -0.921 RESID 60 (A): H 8.290 8.290 8.299 -0.009 RESID 61 (E): N 119.550 119.550 120.125 -0.575 RESID 61 (E): HA 4.251 4.251 4.722 -0.471 RESID 61 (E): CA 56.600 56.600 55.771 0.829 RESID 61 (E): CB 30.100 30.100 31.404 -1.304 RESID 61 (E): H 8.206 8.206 8.687 -0.481 RESID 62 (K): N 122.003 122.003 120.319 1.684 RESID 62 (K): HA 4.300 4.300 4.345 -0.045 RESID 62 (K): CA 56.800 56.800 56.075 0.724 RESID 62 (K): CB 32.900 32.900 32.926 -0.026 RESID 62 (K): H 8.157 8.157 8.549 -0.392 RESID 63 (G): N 109.728 109.728 111.990 -2.262 RESID 63 (G): CA 45.300 45.300 44.944 0.356 RESID 63 (G): H 8.371 8.371 8.305 0.066 RESID 64 (K): N 120.537 120.537 120.487 0.050 RESID 64 (K): HA 4.340 4.340 3.891 0.449 RESID 64 (K): CA 56.200 56.200 56.452 -0.252 RESID 64 (K): CB 33.000 33.000 32.694 0.306 RESID 64 (K): H 8.078 8.078 8.566 -0.488 RESID 65 (D): N 120.981 120.981 120.356 0.625 RESID 65 (D): HA 4.590 4.590 4.365 0.225 RESID 65 (D): CA 54.300 54.300 54.552 -0.252 RESID 65 (D): CB 41.200 41.200 40.549 0.651 RESID 65 (D): H 8.336 8.336 8.411 -0.075 RESID 66 (N): N 119.056 119.056 120.764 -1.708 RESID 66 (N): HA 4.691 4.691 4.729 -0.038 RESID 66 (N): CA 53.200 53.200 53.251 -0.051 RESID 66 (N): CB 39.000 39.000 39.443 -0.443 RESID 66 (N): H 8.280 8.280 8.321 -0.041 RESID 67 (A): N 124.164 124.164 121.624 2.540 RESID 67 (A): HA 4.313 4.313 4.466 -0.153 RESID 67 (A): CA 52.724 52.724 51.840 0.884 RESID 67 (A): CB 19.171 19.171 19.985 -0.814 RESID 67 (A): H 8.248 8.248 7.613 0.635 RESID 68 (E): N 119.599 119.599 118.782 0.817 RESID 68 (E): HA 4.282 4.282 4.829 -0.547 RESID 68 (E): CA 56.812 56.812 56.540 0.272 RESID 68 (E): CB 30.126 30.126 32.303 -2.177 RESID 68 (E): H 8.295 8.295 9.960 -1.665 RESID 69 (G): N 109.616 109.616 110.283 -0.667 RESID 69 (G): CA 45.440 45.440 44.827 0.613 RESID 69 (G): H 8.348 8.348 8.313 0.035 RESID 70 (Q): N 119.476 119.476 122.020 -2.544 RESID 70 (Q): HA 4.388 4.388 4.395 -0.007 RESID 70 (Q): CA 55.860 55.860 56.155 -0.295 RESID 70 (Q): CB 29.500 29.500 31.173 -1.673 RESID 70 (Q): H 8.200 8.200 8.490 -0.290 RESID 71 (G): N 109.928 109.928 113.731 -3.803 RESID 71 (G): CA 45.360 45.360 45.164 0.196 RESID 71 (G): H 8.438 8.438 8.676 -0.238 RESID 72 (E): N 120.438 120.438 121.026 -0.588 RESID 72 (E): HA 4.398 4.398 4.404 -0.006 RESID 72 (E): CA 56.400 56.400 55.862 0.538 RESID 72 (E): CB 30.700 30.700 30.099 0.601 RESID 72 (E): H 8.296 8.296 7.966 0.330 RESID 73 (S): N 117.699 117.699 115.474 2.225 RESID 73 (S): HA 4.601 4.601 4.160 0.441 RESID 73 (S): CA 58.011 58.011 60.906 -2.895 RESID 73 (S): CB 64.816 64.816 62.819 1.997 RESID 73 (S): H 8.666 8.666 8.690 -0.024 RESID 74 (L): N 125.422 125.422 121.705 3.717 RESID 74 (L): HA 4.241 4.241 4.201 0.040 RESID 74 (L): CA 57.723 57.723 56.091 1.632 RESID 74 (L): CB 42.155 42.155 40.963 1.192 RESID 74 (L): H 8.899 8.899 7.974 0.925 RESID 75 (A): N 120.685 120.685 122.328 -1.643 RESID 75 (A): HA 4.021 4.021 3.932 0.089 RESID 75 (A): CA 54.800 54.800 55.203 -0.403 RESID 75 (A): CB 18.600 18.600 18.277 0.323 RESID 75 (A): H 8.389 8.389 8.392 -0.003 RESID 76 (D): N 117.754 117.754 118.461 -0.707 RESID 76 (D): HA 4.434 4.434 4.311 0.123 RESID 76 (D): CA 56.700 56.700 57.625 -0.925 RESID 76 (D): CB 40.683 40.683 40.581 0.102 RESID 76 (D): H 7.777 7.777 7.945 -0.168 RESID 77 (Q): N 119.402 119.402 117.671 1.731 RESID 77 (Q): HA 4.221 4.221 4.037 0.184 RESID 77 (Q): CA 57.844 57.844 58.864 -1.020 RESID 77 (Q): CB 29.602 29.602 28.437 1.165 RESID 77 (Q): H 8.038 8.038 8.034 0.004 RESID 78 (A): N 121.376 121.376 122.516 -1.140 RESID 78 (A): HA 4.171 4.171 4.173 -0.002 RESID 78 (A): CA 54.550 54.550 54.563 -0.014 RESID 78 (A): CB 18.854 18.854 18.120 0.734 RESID 78 (A): H 8.427 8.427 7.362 1.065 RESID 79 (R): N 117.905 117.905 119.030 -1.125 RESID 79 (R): HA 4.018 4.018 4.006 0.012 RESID 79 (R): CA 59.293 59.293 59.535 -0.242 RESID 79 (R): CB 30.159 30.159 30.104 0.055 RESID 79 (R): H 8.031 8.031 8.095 -0.064 RESID 80 (D): N 120.290 120.290 119.695 0.595 RESID 80 (D): HA 4.561 4.561 4.450 0.111 RESID 80 (D): CA 56.276 56.276 57.322 -1.046 RESID 80 (D): CB 40.500 40.500 41.007 -0.507 RESID 80 (D): H 8.126 8.126 8.023 0.103 RESID 81 (Y): N 120.191 120.191 120.596 -0.405 RESID 81 (Y): HA 4.340 4.340 4.274 0.066 RESID 81 (Y): CA 61.119 61.119 61.001 0.118 RESID 81 (Y): CB 38.500 38.500 38.854 -0.354 RESID 81 (Y): H 8.250 8.250 7.612 0.638 RESID 82 (M): N 117.996 117.996 118.866 -0.870 RESID 82 (M): HA 4.222 4.222 4.017 0.205 RESID 82 (M): CA 58.618 58.618 59.757 -1.139 RESID 82 (M): CB 32.875 32.875 32.314 0.561 RESID 82 (M): H 8.354 8.354 8.518 -0.164 RESID 83 (G): N 106.902 106.902 104.659 2.243 RESID 83 (G): CA 47.200 47.200 47.207 -0.007 RESID 83 (G): H 8.365 8.365 7.830 0.535 RESID 84 (A): N 124.830 124.830 123.294 1.536 RESID 84 (A): HA 4.318 4.318 4.282 0.036 RESID 84 (A): CA 54.278 54.278 53.874 0.404 RESID 84 (A): CB 18.569 18.569 18.161 0.408 RESID 84 (A): H 7.950 7.950 7.284 0.666 RESID 85 (A): N 120.542 120.542 121.249 -0.707 RESID 85 (A): HA 4.037 4.037 4.069 -0.032 RESID 85 (A): CA 54.979 54.979 55.016 -0.037 RESID 85 (A): CB 18.500 18.500 18.323 0.177 RESID 85 (A): H 8.274 8.274 8.166 0.108 RESID 86 (K): N 116.920 116.920 119.092 -2.172 RESID 86 (K): HA 3.887 3.887 4.075 -0.188 RESID 86 (K): CA 60.060 60.060 58.706 1.354 RESID 86 (K): CB 32.300 32.300 31.675 0.625 RESID 86 (K): H 8.265 8.265 7.624 0.641 RESID 87 (S): N 113.664 113.664 115.614 -1.950 RESID 87 (S): HA 4.312 4.312 4.167 0.145 RESID 87 (S): CA 61.330 61.330 61.842 -0.512 RESID 87 (S): CB 62.900 62.900 62.987 -0.087 RESID 87 (S): H 7.926 7.926 7.775 0.151 RESID 88 (K): N 120.310 120.310 121.047 -0.737 RESID 88 (K): HA 4.386 4.386 4.066 0.320 RESID 88 (K): CA 57.344 57.344 59.074 -1.730 RESID 88 (K): CB 31.800 31.800 32.396 -0.596 RESID 88 (K): H 7.859 7.859 7.743 0.116 RESID 89 (L): N 119.648 119.648 121.684 -2.036 RESID 89 (L): HA 4.101 4.101 3.977 0.124 RESID 89 (L): CA 58.067 58.067 57.816 0.251 RESID 89 (L): CB 41.500 41.500 40.904 0.596 RESID 89 (L): H 8.158 8.158 7.853 0.305 RESID 90 (N): N 117.422 117.422 117.082 0.340 RESID 90 (N): HA 4.398 4.398 4.376 0.022 RESID 90 (N): CA 57.059 57.059 56.377 0.682 RESID 90 (N): CB 38.500 38.500 37.925 0.575 RESID 90 (N): H 8.240 8.240 7.957 0.283 RESID 91 (D): N 119.945 119.945 118.629 1.316 RESID 91 (D): HA 4.441 4.441 4.417 0.024 RESID 91 (D): CA 57.344 57.344 57.608 -0.264 RESID 91 (D): CB 40.300 40.300 40.607 -0.307 RESID 91 (D): H 8.111 8.111 7.575 0.536 RESID 92 (A): N 123.226 123.226 122.402 0.824 RESID 92 (A): HA 4.174 4.174 4.196 -0.022 RESID 92 (A): CA 55.373 55.373 54.803 0.570 RESID 92 (A): CB 18.300 18.300 18.497 -0.197 RESID 92 (A): H 8.240 8.240 7.453 0.787 RESID 93 (V): N 117.940 117.940 119.232 -1.292 RESID 93 (V): HA 3.599 3.599 3.482 0.117 RESID 93 (V): CA 66.893 66.893 67.129 -0.236 RESID 93 (V): CB 31.613 31.613 31.518 0.095 RESID 93 (V): H 8.410 8.410 8.175 0.235 RESID 94 (E): N 120.610 120.610 119.298 1.312 RESID 94 (E): HA 4.050 4.050 3.920 0.130 RESID 94 (E): CA 59.600 59.600 59.565 0.035 RESID 94 (E): CB 29.600 29.600 29.538 0.062 RESID 94 (E): H 8.289 8.289 7.908 0.381 RESID 95 (Y): N 120.241 120.241 118.959 1.282 RESID 95 (Y): HA 4.270 4.270 4.230 0.040 RESID 95 (Y): CA 61.300 61.300 61.090 0.210 RESID 95 (Y): CB 38.700 38.700 38.800 -0.100 RESID 95 (Y): H 8.186 8.186 7.414 0.772 RESID 96 (V): N 116.942 116.942 118.682 -1.740 RESID 96 (V): HA 3.546 3.546 3.452 0.094 RESID 96 (V): CA 66.070 66.070 66.540 -0.470 RESID 96 (V): CB 31.745 31.745 31.677 0.069 RESID 96 (V): H 8.394 8.394 8.254 0.140 RESID 97 (S): N 113.924 113.924 114.596 -0.672 RESID 97 (S): HA 4.145 4.145 4.140 0.005 RESID 97 (S): CA 61.393 61.393 61.056 0.337 RESID 97 (S): CB 63.415 63.415 62.743 0.672 RESID 97 (S): H 8.433 8.433 8.604 -0.171 RESID 98 (G): N 107.509 107.509 109.110 -1.601 RESID 98 (G): CA 46.298 46.298 46.112 0.186 RESID 98 (G): H 7.899 7.899 7.638 0.261 RESID 99 (R): N 119.471 119.471 119.365 0.106 RESID 99 (R): HA 4.268 4.268 4.240 0.028 RESID 99 (R): CA 56.527 56.527 56.747 -0.220 RESID 99 (R): CB 30.300 30.300 30.024 0.276 RESID 99 (R): H 7.696 7.696 7.525 0.171 RESID 100 (V): N 117.316 117.316 118.941 -1.625 RESID 100 (V): HA 3.960 3.960 3.860 0.100 RESID 100 (V): CA 63.400 63.400 64.150 -0.750 RESID 100 (V): CB 32.320 32.320 31.983 0.337 RESID 100 (V): H 7.906 7.906 7.156 0.750 RESID 101 (H): N 119.155 119.155 119.282 -0.127 RESID 101 (H): HA 4.701 4.701 4.244 0.457 RESID 101 (H): CA 56.200 56.200 57.891 -1.691 RESID 101 (H): CB 30.048 30.048 28.444 1.604 RESID 101 (H): H 8.130 8.130 7.422 0.708 RESID 102 (G): N 109.145 109.145 111.190 -2.045 RESID 102 (G): CA 45.333 45.333 44.580 0.753 RESID 102 (G): H 8.086 8.086 8.320 -0.234 RESID 103 (E): N 119.345 119.345 119.404 -0.059 RESID 103 (E): HA 4.330 4.330 3.909 0.421 RESID 103 (E): CA 62.300 62.300 57.780 4.520 RESID 103 (E): CB 32.754 32.754 30.111 2.643 RESID 103 (E): H 7.932 7.932 8.116 -0.184 RESID 104 (E): N 122.105 122.105 117.962 4.143 RESID 104 (E): HA 4.272 4.272 4.017 0.255 RESID 104 (E): CA 56.232 56.232 57.396 -1.164 RESID 104 (E): CB 30.500 30.500 30.111 0.389 RESID 104 (E): H 8.325 8.325 8.584 -0.259 RESID 105 (D): N 124.188 124.188 119.754 4.434 RESID 105 (D): HA 4.610 4.610 4.850 -0.240 RESID 105 (D): CA 54.520 54.520 53.332 1.188 RESID 105 (D): CB 40.700 40.700 42.574 -1.874 RESID 105 (D): H 8.077 8.077 8.430 -0.353 RESID 106 (P): HA 4.484 4.484 4.423 0.061 RESID 106 (P): CA 63.824 63.824 64.023 -0.199 RESID 106 (P): CB 32.200 32.200 31.559 0.641 RESID 107 (T): N 111.950 111.950 116.150 -4.200 RESID 107 (T): HA 4.273 4.273 4.213 0.060 RESID 107 (T): CA 62.700 62.700 63.001 -0.300 RESID 107 (T): CB 69.400 69.400 69.333 0.067 RESID 107 (T): H 8.339 8.339 7.665 0.674 RESID 108 (K): N 123.349 123.349 124.464 -1.115 RESID 108 (K): HA 4.357 4.357 4.367 -0.010 RESID 108 (K): CA 56.000 56.000 56.125 -0.125 RESID 108 (K): CB 32.800 32.800 33.811 -1.011 RESID 108 (K): H 7.727 7.727 8.192 -0.465 N HA C CA CB H RESID 4 (A): 2.723 -0.029 ----- 0.715 -0.816 0.391 RESID 5 (G): 0.095 ----- ----- -0.141 ----- -0.573 RESID 6 (R): -2.246 -0.404 ----- ----- ----- -0.672 RESID 7 (K): -0.636 -0.549 ----- 1.007 -0.852 -0.502 RESID 8 (G): ----- ----- ----- ----- ----- 0.121 RESID 9 (F): -0.555 0.108 ----- -1.747 0.308 -0.497 RESID 10 (G): 10.836 ----- ----- 0.510 ----- 0.035 RESID 11 (E): 2.429 -0.248 ----- 1.177 -0.899 -0.174 RESID 12 (K): 1.993 -0.809 ----- 0.841 -2.192 -0.412 RESID 13 (A): 1.314 -0.942 ----- 1.257 -2.303 -0.371 RESID 14 (S): 0.354 -0.720 ----- 0.571 -0.987 -0.582 RESID 15 (E): 2.516 -0.742 ----- -7.786 -1.346 -0.604 RESID 16 (A): 0.638 -0.191 ----- 0.681 -0.411 -0.420 RESID 17 (L): 1.116 0.159 ----- -0.773 -0.381 -0.238 RESID 18 (K): 2.871 -0.230 ----- -1.391 0.674 -0.224 RESID 19 (P): ----- -0.376 ----- -0.124 -0.595 ----- RESID 20 (D): 2.312 -0.161 ----- 0.813 -1.417 0.000 RESID 21 (S): 0.376 -0.370 ----- 1.097 -1.737 -0.131 RESID 22 (Q): 0.936 -0.024 ----- ----- ----- -0.137 RESID 23 (K): 0.341 -0.119 ----- -1.504 -2.416 0.267 RESID 24 (S): 10.987 -0.306 ----- -0.476 -0.186 -0.836 RESID 25 (Y): 0.447 -0.718 ----- 1.416 -2.113 -0.547 RESID 26 (A): -0.002 -0.510 ----- 1.976 -1.395 0.065 RESID 27 (E): 0.003 -0.826 ----- 2.269 -1.226 -0.848 RESID 28 (Q): 1.290 -0.693 ----- 2.123 -2.097 -0.800 RESID 29 (G): -0.226 ----- ----- 1.677 ----- -0.083 RESID 30 (K): 1.288 -0.784 ----- 2.439 -6.130 -0.652 RESID 31 (E): -0.616 -0.160 ----- 3.513 1.007 -1.026 RESID 32 (Y): -0.568 -0.195 ----- 0.862 0.439 0.088 RESID 33 (I): 3.369 -0.763 ----- 1.009 -1.921 -0.055 RESID 34 (T): 2.121 -0.125 ----- 0.472 -0.277 -0.503 RESID 35 (D): 3.148 -0.255 ----- 1.635 -1.633 0.006 RESID 36 (K): -0.384 -0.206 ----- 0.190 -0.606 -0.639 RESID 37 (A): -0.071 0.075 ----- 1.012 -0.186 0.154 RESID 38 (D): -1.338 -0.075 ----- 1.312 -0.861 -0.224 RESID 39 (K): -0.070 0.124 ----- 0.156 1.129 -0.320 RESID 40 (V): -2.301 -0.212 ----- 0.459 1.036 -0.340 RESID 41 (A): -3.527 -0.435 ----- 0.920 -1.373 -0.000 RESID 42 (G): -0.998 ----- ----- 0.127 ----- -1.409 RESID 43 (K): 2.689 -0.356 ----- 0.638 -2.050 -0.331 RESID 44 (V): 0.353 0.023 ----- -0.864 0.326 -0.358 RESID 45 (Q): 3.741 0.009 ----- -2.394 1.682 0.029 RESID 46 (P): ----- -0.325 ----- -1.385 0.075 ----- RESID 47 (E): 4.743 -0.191 ----- 0.137 -1.173 -0.959 RESID 48 (D): 1.584 -0.381 ----- 2.734 -12.396 -0.232 RESID 49 (N): 3.823 -0.114 ----- -1.461 1.154 -0.023 RESID 50 (K): 0.899 -0.477 ----- ----- ----- -0.608 RESID 51 (G): -0.383 ----- ----- 0.714 ----- -0.068 RESID 52 (V): -0.846 -0.181 ----- 0.912 -1.366 -0.443 RESID 53 (F): 1.044 -0.487 ----- 0.510 -1.240 0.598 RESID 54 (Q): 1.479 -0.279 ----- -0.037 -1.080 -0.365 RESID 55 (G): -0.488 ----- ----- -0.194 ----- -1.353 RESID 56 (V): ----- ----- ----- ----- ----- -0.340 RESID 57 (H): 0.038 -0.061 ----- ----- ----- 0.037 RESID 58 (D): -2.992 -0.388 ----- ----- ----- -0.106 RESID 59 (S): 1.080 -0.803 ----- 0.775 -1.956 -0.298 RESID 60 (A): 2.314 -0.319 ----- 1.121 -0.921 -0.009 RESID 61 (E): -0.575 -0.471 ----- 0.829 -1.304 -0.481 RESID 62 (K): 1.684 -0.045 ----- 0.724 -0.026 -0.392 RESID 63 (G): -2.262 ----- ----- 0.356 ----- 0.066 RESID 64 (K): 0.050 0.449 ----- -0.252 0.306 -0.488 RESID 65 (D): 0.625 0.225 ----- -0.252 0.651 -0.075 RESID 66 (N): -1.708 -0.038 ----- -0.051 -0.443 -0.041 RESID 67 (A): 2.540 -0.153 ----- 0.884 -0.814 0.635 RESID 68 (E): 0.817 -0.547 ----- 0.272 -2.177 -1.665 RESID 69 (G): -0.667 ----- ----- 0.613 ----- 0.035 RESID 70 (Q): -2.544 -0.007 ----- -0.295 -1.673 -0.290 RESID 71 (G): -3.803 ----- ----- 0.196 ----- -0.238 RESID 72 (E): -0.588 -0.006 ----- 0.538 0.601 0.330 RESID 73 (S): 2.225 0.441 ----- -2.895 1.997 -0.024 RESID 74 (L): 3.717 0.040 ----- 1.632 1.192 0.925 RESID 75 (A): -1.643 0.089 ----- -0.403 0.323 -0.003 RESID 76 (D): -0.707 0.123 ----- -0.925 0.102 -0.168 RESID 77 (Q): 1.731 0.184 ----- -1.020 1.165 0.004 RESID 78 (A): -1.140 -0.002 ----- -0.014 0.734 1.065 RESID 79 (R): -1.125 0.012 ----- -0.242 0.055 -0.064 RESID 80 (D): 0.595 0.111 ----- -1.046 -0.507 0.103 RESID 81 (Y): -0.405 0.066 ----- 0.118 -0.354 0.638 RESID 82 (M): -0.870 0.205 ----- -1.139 0.561 -0.164 RESID 83 (G): 2.243 ----- ----- -0.007 ----- 0.535 RESID 84 (A): 1.536 0.036 ----- 0.404 0.408 0.666 RESID 85 (A): -0.707 -0.032 ----- -0.037 0.177 0.108 RESID 86 (K): -2.172 -0.188 ----- 1.354 0.625 0.641 RESID 87 (S): -1.950 0.145 ----- -0.512 -0.087 0.151 RESID 88 (K): -0.737 0.320 ----- -1.730 -0.596 0.116 RESID 89 (L): -2.036 0.124 ----- 0.251 0.596 0.305 RESID 90 (N): 0.340 0.022 ----- 0.682 0.575 0.283 RESID 91 (D): 1.316 0.024 ----- -0.264 -0.307 0.536 RESID 92 (A): 0.824 -0.022 ----- 0.570 -0.197 0.787 RESID 93 (V): -1.292 0.117 ----- -0.236 0.095 0.235 RESID 94 (E): 1.312 0.130 ----- 0.035 0.062 0.381 RESID 95 (Y): 1.282 0.040 ----- 0.210 -0.100 0.772 RESID 96 (V): -1.740 0.094 ----- -0.470 0.069 0.140 RESID 97 (S): -0.672 0.005 ----- 0.337 0.672 -0.171 RESID 98 (G): -1.601 ----- ----- 0.186 ----- 0.261 RESID 99 (R): 0.106 0.028 ----- -0.220 0.276 0.171 RESID 100 (V): -1.625 0.100 ----- -0.750 0.337 0.750 RESID 101 (H): -0.127 0.457 ----- -1.691 1.604 0.708 RESID 102 (G): -2.045 ----- ----- 0.753 ----- -0.234 RESID 103 (E): -0.059 0.421 ----- 4.520 2.643 -0.184 RESID 104 (E): 4.143 0.255 ----- -1.164 0.389 -0.259 RESID 105 (D): 4.434 -0.240 ----- 1.188 -1.874 -0.353 RESID 106 (P): ----- 0.061 ----- -0.199 0.641 ----- RESID 107 (T): -4.200 0.060 ----- -0.300 0.067 0.674 RESID 108 (K): -1.115 -0.010 ----- -0.125 -1.011 -0.465 DATA CS_STAT_INFO N RMS: 2.418 ppm Count: 100 Average Difference: -0.504 +/- 2.377 ppm DATA CS_STAT_INFO HA RMS: 0.353 ppm Count: 118 Average Difference: 0.125 +/- 0.332 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.417 ppm Count: 98 Average Difference: -0.203 +/- 1.409 ppm DATA CS_STAT_INFO CB RMS: 1.865 ppm Count: 86 Average Difference: 0.526 +/- 1.800 ppm DATA CS_STAT_INFO HN RMS: 0.501 ppm Count: 103 Average Difference: 0.112 +/- 0.491 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 3 (D): HA 4.610 4.610 4.428 0.182 RESID 3 (D): H 8.330 8.330 8.267 0.063 RESID 4 (A): N 124.218 124.218 120.529 3.689 RESID 4 (A): HA 4.260 4.260 4.059 0.201 RESID 4 (A): CA 53.000 53.000 53.358 -0.359 RESID 4 (A): CB 18.965 18.965 19.120 -0.155 RESID 4 (A): H 8.180 8.180 8.306 -0.126 RESID 5 (G): N 107.349 107.349 107.348 0.001 RESID 5 (G): CA 45.100 45.100 44.548 0.552 RESID 5 (G): H 8.344 8.344 8.269 0.075 RESID 6 (R): N 119.351 119.351 124.493 -5.142 RESID 6 (R): HA 4.270 4.270 4.620 -0.350 RESID 6 (R): H 7.971 7.971 8.634 -0.663 RESID 7 (K): N 122.700 122.700 122.236 0.464 RESID 7 (K): HA 4.280 4.280 4.416 -0.136 RESID 7 (K): CA 56.400 56.400 55.888 0.512 RESID 7 (K): CB 32.900 32.900 34.314 -1.414 RESID 7 (K): H 8.034 8.034 8.381 -0.347 RESID 8 (G): H 8.340 8.340 8.508 -0.168 RESID 9 (F): N 122.017 122.017 116.929 5.088 RESID 9 (F): HA 4.620 4.620 5.172 -0.552 RESID 9 (F): CA 56.000 56.000 57.264 -1.264 RESID 9 (F): CB 39.950 39.950 40.115 -0.165 RESID 9 (F): H 8.093 8.093 8.459 -0.366 RESID 10 (G): N 120.389 120.389 107.365 13.024 RESID 10 (G): CA 45.554 45.554 45.627 -0.073 RESID 10 (G): H 7.996 7.996 9.005 -1.009 RESID 11 (E): N 120.847 120.847 118.599 2.248 RESID 11 (E): HA 4.260 4.260 4.243 0.017 RESID 11 (E): CA 57.061 57.061 56.617 0.444 RESID 11 (E): CB 30.200 30.200 30.208 -0.008 RESID 11 (E): H 8.168 8.168 8.317 -0.149 RESID 12 (K): N 121.524 121.524 118.722 2.802 RESID 12 (K): HA 4.280 4.280 3.902 0.378 RESID 12 (K): CA 56.552 56.552 56.771 -0.219 RESID 12 (K): CB 32.800 32.800 31.232 1.568 RESID 12 (K): H 8.273 8.273 7.929 0.344 RESID 13 (A): N 124.765 124.765 122.059 2.706 RESID 13 (A): HA 4.260 4.260 4.371 -0.111 RESID 13 (A): CA 53.056 53.056 51.232 1.824 RESID 13 (A): CB 18.900 18.900 20.710 -1.810 RESID 13 (A): H 8.288 8.288 8.026 0.262 RESID 14 (S): N 114.047 114.047 115.962 -1.915 RESID 14 (S): HA 4.342 4.342 4.304 0.038 RESID 14 (S): CA 58.918 58.918 59.477 -0.559 RESID 14 (S): CB 63.539 63.539 63.476 0.063 RESID 14 (S): H 8.145 8.145 8.214 -0.069 RESID 15 (E): N 122.145 122.145 126.286 -4.141 RESID 15 (E): HA 4.260 4.260 4.347 -0.087 RESID 15 (E): CA 48.017 48.017 56.080 -8.063 RESID 15 (E): CB 30.341 30.341 30.237 0.104 RESID 15 (E): H 8.223 8.223 8.557 -0.334 RESID 16 (A): N 123.491 123.491 120.646 2.845 RESID 16 (A): HA 4.284 4.284 4.087 0.197 RESID 16 (A): CA 52.500 52.500 52.835 -0.335 RESID 16 (A): CB 19.200 19.200 18.837 0.363 RESID 16 (A): H 8.033 8.033 8.246 -0.213 RESID 17 (L): N 120.066 120.066 120.676 -0.610 RESID 17 (L): HA 4.334 4.334 4.426 -0.092 RESID 17 (L): CA 54.900 54.900 55.648 -0.747 RESID 17 (L): CB 42.300 42.300 42.547 -0.247 RESID 17 (L): H 7.901 7.901 8.299 -0.398 RESID 18 (K): N 122.658 122.658 118.901 3.757 RESID 18 (K): HA 4.280 4.280 4.625 -0.345 RESID 18 (K): CA 54.000 54.000 54.783 -0.783 RESID 18 (K): CB 32.637 32.637 34.400 -1.763 RESID 18 (K): H 8.081 8.081 7.986 0.095 RESID 19 (P): HA 4.427 4.427 4.416 0.011 RESID 19 (P): CA 63.300 63.300 63.087 0.213 RESID 19 (P): CB 31.900 31.900 30.757 1.143 RESID 20 (D): N 119.912 119.912 120.776 -0.864 RESID 20 (D): HA 4.571 4.571 4.346 0.225 RESID 20 (D): CA 54.500 54.500 55.684 -1.184 RESID 20 (D): CB 40.900 40.900 41.029 -0.129 RESID 20 (D): H 8.398 8.398 8.225 0.173 RESID 21 (S): N 115.552 115.552 114.992 0.560 RESID 21 (S): HA 4.513 4.513 4.645 -0.132 RESID 21 (S): CA 58.726 58.726 58.063 0.663 RESID 21 (S): CB 63.709 63.709 63.868 -0.159 RESID 21 (S): H 8.113 8.113 8.348 -0.235 RESID 22 (Q): N 119.920 119.920 122.712 -2.792 RESID 22 (Q): HA 4.280 4.280 4.432 -0.152 RESID 22 (Q): H 8.224 8.224 8.331 -0.107 RESID 23 (K): N 121.734 121.734 119.569 2.165 RESID 23 (K): HA 4.280 4.280 4.202 0.078 RESID 23 (K): CA 56.173 56.173 56.483 -0.310 RESID 23 (K): CB 30.593 30.593 32.881 -2.288 RESID 23 (K): H 8.415 8.415 8.638 -0.223 RESID 24 (S): N 126.408 126.408 113.989 12.419 RESID 24 (S): HA 4.510 4.510 4.232 0.278 RESID 24 (S): CA 57.341 57.341 58.622 -1.281 RESID 24 (S): CB 63.800 63.800 63.099 0.701 RESID 24 (S): H 7.595 7.595 7.739 -0.144 RESID 25 (Y): N 120.790 120.790 120.281 0.509 RESID 25 (Y): HA 4.456 4.456 4.625 -0.169 RESID 25 (Y): CA 59.736 59.736 58.254 1.482 RESID 25 (Y): CB 38.069 38.069 39.737 -1.668 RESID 25 (Y): H 8.370 8.370 8.308 0.062 RESID 26 (A): N 122.684 122.684 123.262 -0.578 RESID 26 (A): HA 4.164 4.164 4.356 -0.192 RESID 26 (A): CA 54.000 54.000 52.962 1.038 RESID 26 (A): CB 18.900 18.900 19.225 -0.325 RESID 26 (A): H 8.405 8.405 8.863 -0.458 RESID 27 (E): N 118.504 118.504 118.587 -0.083 RESID 27 (E): HA 4.116 4.116 3.887 0.229 RESID 27 (E): CA 58.000 58.000 57.457 0.543 RESID 27 (E): CB 30.000 30.000 28.258 1.742 RESID 27 (E): H 7.988 7.988 8.636 -0.648 RESID 28 (Q): N 119.735 119.735 120.037 -0.302 RESID 28 (Q): HA 4.224 4.224 3.996 0.228 RESID 28 (Q): CA 57.600 57.600 57.242 0.358 RESID 28 (Q): CB 29.400 29.400 28.944 0.456 RESID 28 (Q): H 8.282 8.282 8.239 0.043 RESID 29 (G): N 108.734 108.734 108.907 -0.173 RESID 29 (G): CA 46.400 46.400 45.130 1.270 RESID 29 (G): H 8.645 8.645 8.823 -0.178 RESID 30 (K): N 120.800 120.800 119.973 0.827 RESID 30 (K): HA 4.280 4.280 5.017 -0.737 RESID 30 (K): CA 57.992 57.992 55.589 2.403 RESID 30 (K): CB 29.800 29.800 34.944 -5.144 RESID 30 (K): H 8.140 8.140 8.997 -0.857 RESID 31 (E): N 119.994 119.994 120.741 -0.747 RESID 31 (E): HA 4.260 4.260 4.625 -0.365 RESID 31 (E): CA 59.400 59.400 55.312 4.088 RESID 31 (E): CB 32.521 32.521 32.016 0.505 RESID 31 (E): H 8.039 8.039 8.849 -0.810 RESID 32 (Y): N 119.254 119.254 119.676 -0.422 RESID 32 (Y): HA 4.630 4.630 4.643 -0.013 RESID 32 (Y): CA 58.020 58.020 58.009 0.011 RESID 32 (Y): CB 39.160 39.160 38.875 0.285 RESID 32 (Y): H 7.994 7.994 8.358 -0.364 RESID 33 (I): N 121.600 121.600 120.231 1.369 RESID 33 (I): HA 4.024 4.024 4.300 -0.276 RESID 33 (I): CA 62.100 62.100 61.511 0.589 RESID 33 (I): CB 38.300 38.300 39.869 -1.569 RESID 33 (I): H 8.260 8.260 7.832 0.428 RESID 34 (T): N 115.849 115.849 117.256 -1.407 RESID 34 (T): HA 4.480 4.480 4.349 0.131 RESID 34 (T): CA 63.600 63.600 61.874 1.726 RESID 34 (T): CB 69.300 69.300 69.631 -0.331 RESID 34 (T): H 8.082 8.082 8.264 -0.182 RESID 35 (D): N 122.190 122.190 122.312 -0.122 RESID 35 (D): HA 4.554 4.554 4.459 0.095 RESID 35 (D): CA 55.400 55.400 54.497 0.903 RESID 35 (D): CB 41.500 41.500 40.769 0.731 RESID 35 (D): H 8.102 8.102 8.193 -0.091 RESID 36 (K): N 119.451 119.451 121.114 -1.663 RESID 36 (K): HA 4.210 4.210 4.305 -0.095 RESID 36 (K): CA 56.500 56.500 56.233 0.267 RESID 36 (K): CB 32.500 32.500 33.434 -0.934 RESID 36 (K): H 7.983 7.983 8.179 -0.196 RESID 37 (A): N 123.038 123.038 127.262 -4.224 RESID 37 (A): HA 4.181 4.181 4.473 -0.292 RESID 37 (A): CA 53.600 53.600 51.800 1.800 RESID 37 (A): CB 18.800 18.800 19.548 -0.748 RESID 37 (A): H 8.241 8.241 8.535 -0.294 RESID 38 (D): N 118.323 118.323 121.835 -3.512 RESID 38 (D): HA 4.504 4.504 4.587 -0.083 RESID 38 (D): CA 55.100 55.100 53.773 1.327 RESID 38 (D): CB 41.000 41.000 41.626 -0.626 RESID 38 (D): H 8.144 8.144 8.142 0.002 RESID 39 (K): N 120.011 120.011 122.741 -2.730 RESID 39 (K): HA 4.275 4.275 4.778 -0.503 RESID 39 (K): CA 56.900 56.900 55.859 1.041 RESID 39 (K): CB 32.754 32.754 33.892 -1.138 RESID 39 (K): H 7.960 7.960 8.505 -0.544 RESID 40 (V): N 119.113 119.113 121.074 -1.961 RESID 40 (V): HA 4.044 4.044 4.432 -0.388 RESID 40 (V): CA 62.900 62.900 61.602 1.298 RESID 40 (V): CB 32.500 32.500 32.165 0.335 RESID 40 (V): H 7.948 7.948 8.785 -0.837 RESID 41 (A): N 125.220 125.220 126.137 -0.917 RESID 41 (A): HA 4.294 4.294 4.531 -0.237 RESID 41 (A): CA 52.900 52.900 51.364 1.536 RESID 41 (A): CB 19.100 19.100 17.015 2.085 RESID 41 (A): H 8.168 8.168 8.368 -0.200 RESID 42 (G): N 107.007 107.007 108.583 -1.576 RESID 42 (G): CA 45.400 45.400 45.050 0.350 RESID 42 (G): H 8.130 8.130 7.833 0.297 RESID 43 (K): N 122.310 122.310 123.453 -1.143 RESID 43 (K): HA 4.371 4.371 4.628 -0.257 RESID 43 (K): CA 56.000 56.000 55.189 0.811 RESID 43 (K): CB 33.000 33.000 35.747 -2.747 RESID 43 (K): H 8.253 8.253 7.949 0.304 RESID 44 (V): N 120.734 120.734 120.579 0.155 RESID 44 (V): HA 4.140 4.140 3.964 0.176 RESID 44 (V): CA 62.000 62.000 63.462 -1.462 RESID 44 (V): CB 32.700 32.700 32.446 0.254 RESID 44 (V): H 8.026 8.026 8.443 -0.417 RESID 45 (Q): N 124.893 124.893 125.672 -0.779 RESID 45 (Q): HA 4.280 4.280 4.664 -0.384 RESID 45 (Q): CA 53.400 53.400 54.037 -0.637 RESID 45 (Q): CB 29.000 29.000 29.287 -0.287 RESID 45 (Q): H 8.385 8.385 8.594 -0.209 RESID 46 (P): HA 4.171 4.171 4.361 -0.190 RESID 46 (P): CA 61.800 61.800 64.222 -2.422 RESID 46 (P): CB 32.929 32.929 32.242 0.687 RESID 47 (E): N 123.526 123.526 119.763 3.763 RESID 47 (E): HA 4.260 4.260 4.161 0.099 RESID 47 (E): CA 56.200 56.200 56.901 -0.701 RESID 47 (E): CB 30.700 30.700 29.712 0.988 RESID 47 (E): H 8.039 8.039 8.365 -0.326 RESID 48 (D): N 122.131 122.131 117.598 4.533 RESID 48 (D): HA 4.598 4.598 4.349 0.249 RESID 48 (D): CA 56.330 56.330 55.396 0.934 RESID 48 (D): CB 30.700 30.700 41.081 -10.381 RESID 48 (D): H 8.402 8.402 8.489 -0.087 RESID 49 (N): N 121.154 121.154 116.991 4.163 RESID 49 (N): HA 4.700 4.700 4.730 -0.030 RESID 49 (N): CA 51.600 51.600 53.062 -1.462 RESID 49 (N): CB 41.573 41.573 39.773 1.800 RESID 49 (N): H 8.338 8.338 8.300 0.038 RESID 50 (K): N 120.660 120.660 118.712 1.948 RESID 50 (K): HA 4.299 4.299 5.013 -0.714 RESID 50 (K): H 8.247 8.247 8.927 -0.680 RESID 51 (G): N 108.915 108.915 111.959 -3.044 RESID 51 (G): CA 45.400 45.400 44.978 0.422 RESID 51 (G): H 8.320 8.320 8.384 -0.064 RESID 52 (V): N 118.906 118.906 119.546 -0.640 RESID 52 (V): HA 4.046 4.046 4.816 -0.770 RESID 52 (V): CA 62.400 62.400 61.714 0.686 RESID 52 (V): CB 32.500 32.500 33.272 -0.772 RESID 52 (V): H 7.836 7.836 8.268 -0.432 RESID 53 (F): N 123.002 123.002 124.685 -1.683 RESID 53 (F): HA 4.648 4.648 4.765 -0.117 RESID 53 (F): CA 57.600 57.600 57.885 -0.285 RESID 53 (F): CB 39.400 39.400 40.658 -1.258 RESID 53 (F): H 8.284 8.284 8.407 -0.123 RESID 54 (Q): N 122.278 122.278 123.444 -1.166 RESID 54 (Q): HA 4.313 4.313 5.044 -0.731 RESID 54 (Q): CA 55.800 55.800 54.158 1.642 RESID 54 (Q): CB 29.500 29.500 31.738 -2.239 RESID 54 (Q): H 8.223 8.223 8.480 -0.257 RESID 55 (G): N 109.285 109.285 109.066 0.219 RESID 55 (G): CA 45.200 45.200 44.632 0.568 RESID 55 (G): H 7.900 7.900 8.222 -0.322 RESID 56 (V): H 7.898 7.898 7.985 -0.087 RESID 57 (H): N 120.411 120.411 117.402 3.009 RESID 57 (H): HA 4.249 4.249 4.830 -0.581 RESID 57 (H): H 8.529 8.529 8.158 0.371 RESID 58 (D): N 120.960 120.960 122.002 -1.042 RESID 58 (D): HA 4.610 4.610 4.820 -0.210 RESID 58 (D): H 8.234 8.234 8.172 0.062 RESID 59 (S): N 116.391 116.391 116.914 -0.523 RESID 59 (S): HA 4.398 4.398 4.572 -0.174 RESID 59 (S): CA 58.500 58.500 57.947 0.553 RESID 59 (S): CB 63.700 63.700 64.328 -0.628 RESID 59 (S): H 8.248 8.248 7.971 0.277 RESID 60 (A): N 125.620 125.620 125.864 -0.244 RESID 60 (A): HA 4.308 4.308 4.026 0.282 RESID 60 (A): CA 52.800 52.800 52.449 0.351 RESID 60 (A): CB 19.161 19.161 18.760 0.401 RESID 60 (A): H 8.290 8.290 8.713 -0.423 RESID 61 (E): N 119.550 119.550 119.210 0.340 RESID 61 (E): HA 4.251 4.251 4.177 0.074 RESID 61 (E): CA 56.600 56.600 56.818 -0.218 RESID 61 (E): CB 30.100 30.100 29.235 0.865 RESID 61 (E): H 8.206 8.206 8.394 -0.188 RESID 62 (K): N 122.003 122.003 120.834 1.169 RESID 62 (K): HA 4.300 4.300 4.376 -0.076 RESID 62 (K): CA 56.800 56.800 56.438 0.362 RESID 62 (K): CB 32.900 32.900 33.397 -0.497 RESID 62 (K): H 8.157 8.157 8.417 -0.260 RESID 63 (G): N 109.728 109.728 107.826 1.902 RESID 63 (G): CA 45.300 45.300 44.731 0.569 RESID 63 (G): H 8.371 8.371 7.952 0.419 RESID 64 (K): N 120.537 120.537 121.236 -0.699 RESID 64 (K): HA 4.340 4.340 3.971 0.369 RESID 64 (K): CA 56.200 56.200 58.221 -2.021 RESID 64 (K): CB 33.000 33.000 31.910 1.090 RESID 64 (K): H 8.078 8.078 8.468 -0.390 RESID 65 (D): N 120.981 120.981 121.175 -0.194 RESID 65 (D): HA 4.590 4.590 4.597 -0.007 RESID 65 (D): CA 54.300 54.300 54.993 -0.693 RESID 65 (D): CB 41.200 41.200 41.255 -0.055 RESID 65 (D): H 8.336 8.336 8.231 0.105 RESID 66 (N): N 119.056 119.056 119.570 -0.514 RESID 66 (N): HA 4.691 4.691 4.808 -0.117 RESID 66 (N): CA 53.200 53.200 53.216 -0.016 RESID 66 (N): CB 39.000 39.000 40.056 -1.056 RESID 66 (N): H 8.280 8.280 8.259 0.021 RESID 67 (A): N 124.164 124.164 125.120 -0.956 RESID 67 (A): HA 4.313 4.313 4.135 0.178 RESID 67 (A): CA 52.724 52.724 52.908 -0.184 RESID 67 (A): CB 19.171 19.171 18.686 0.485 RESID 67 (A): H 8.248 8.248 8.423 -0.175 RESID 68 (E): N 119.599 119.599 122.264 -2.665 RESID 68 (E): HA 4.282 4.282 4.460 -0.178 RESID 68 (E): CA 56.812 56.812 55.658 1.154 RESID 68 (E): CB 30.126 30.126 31.991 -1.865 RESID 68 (E): H 8.295 8.295 8.386 -0.091 RESID 69 (G): N 109.616 109.616 108.534 1.082 RESID 69 (G): CA 45.440 45.440 45.233 0.207 RESID 69 (G): H 8.348 8.348 8.208 0.140 RESID 70 (Q): N 119.476 119.476 118.739 0.737 RESID 70 (Q): HA 4.388 4.388 4.471 -0.083 RESID 70 (Q): CA 55.860 55.860 55.812 0.048 RESID 70 (Q): CB 29.500 29.500 29.522 -0.022 RESID 70 (Q): H 8.200 8.200 8.421 -0.221 RESID 71 (G): N 109.928 109.928 109.968 -0.040 RESID 71 (G): CA 45.360 45.360 45.341 0.019 RESID 71 (G): H 8.438 8.438 7.987 0.451 RESID 72 (E): N 120.438 120.438 120.320 0.118 RESID 72 (E): HA 4.398 4.398 4.582 -0.184 RESID 72 (E): CA 56.400 56.400 56.678 -0.278 RESID 72 (E): CB 30.700 30.700 30.469 0.231 RESID 72 (E): H 8.296 8.296 8.498 -0.203 RESID 73 (S): N 117.699 117.699 114.052 3.647 RESID 73 (S): HA 4.601 4.601 4.469 0.132 RESID 73 (S): CA 58.011 58.011 58.894 -0.882 RESID 73 (S): CB 64.816 64.816 63.577 1.239 RESID 73 (S): H 8.666 8.666 7.932 0.734 RESID 74 (L): N 125.422 125.422 123.698 1.724 RESID 74 (L): HA 4.241 4.241 4.347 -0.106 RESID 74 (L): CA 57.723 57.723 55.857 1.866 RESID 74 (L): CB 42.155 42.155 40.935 1.220 RESID 74 (L): H 8.899 8.899 8.651 0.248 RESID 75 (A): N 120.685 120.685 121.404 -0.719 RESID 75 (A): HA 4.021 4.021 3.991 0.030 RESID 75 (A): CA 54.800 54.800 55.199 -0.399 RESID 75 (A): CB 18.600 18.600 18.093 0.507 RESID 75 (A): H 8.389 8.389 8.272 0.117 RESID 76 (D): N 117.754 117.754 118.382 -0.628 RESID 76 (D): HA 4.434 4.434 4.298 0.136 RESID 76 (D): CA 56.700 56.700 57.664 -0.964 RESID 76 (D): CB 40.683 40.683 40.593 0.090 RESID 76 (D): H 7.777 7.777 7.881 -0.104 RESID 77 (Q): N 119.402 119.402 117.554 1.848 RESID 77 (Q): HA 4.221 4.221 4.042 0.179 RESID 77 (Q): CA 57.844 57.844 58.789 -0.945 RESID 77 (Q): CB 29.602 29.602 28.421 1.181 RESID 77 (Q): H 8.038 8.038 8.089 -0.051 RESID 78 (A): N 121.376 121.376 122.512 -1.136 RESID 78 (A): HA 4.171 4.171 4.163 0.008 RESID 78 (A): CA 54.550 54.550 54.607 -0.057 RESID 78 (A): CB 18.854 18.854 18.176 0.678 RESID 78 (A): H 8.427 8.427 7.378 1.049 RESID 79 (R): N 117.905 117.905 119.020 -1.115 RESID 79 (R): HA 4.018 4.018 3.994 0.024 RESID 79 (R): CA 59.293 59.293 59.563 -0.270 RESID 79 (R): CB 30.159 30.159 30.194 -0.035 RESID 79 (R): H 8.031 8.031 8.161 -0.130 RESID 80 (D): N 120.290 120.290 119.753 0.537 RESID 80 (D): HA 4.561 4.561 4.452 0.109 RESID 80 (D): CA 56.276 56.276 57.328 -1.052 RESID 80 (D): CB 40.500 40.500 40.893 -0.393 RESID 80 (D): H 8.126 8.126 8.073 0.053 RESID 81 (Y): N 120.191 120.191 120.214 -0.023 RESID 81 (Y): HA 4.340 4.340 4.273 0.067 RESID 81 (Y): CA 61.119 61.119 61.164 -0.045 RESID 81 (Y): CB 38.500 38.500 38.818 -0.318 RESID 81 (Y): H 8.250 8.250 7.605 0.645 RESID 82 (M): N 117.996 117.996 118.858 -0.862 RESID 82 (M): HA 4.222 4.222 4.021 0.201 RESID 82 (M): CA 58.618 58.618 59.756 -1.138 RESID 82 (M): CB 32.875 32.875 32.310 0.565 RESID 82 (M): H 8.354 8.354 8.482 -0.128 RESID 83 (G): N 106.902 106.902 104.681 2.221 RESID 83 (G): CA 47.200 47.200 47.207 -0.007 RESID 83 (G): H 8.365 8.365 7.830 0.535 RESID 84 (A): N 124.830 124.830 123.300 1.530 RESID 84 (A): HA 4.318 4.318 4.289 0.029 RESID 84 (A): CA 54.278 54.278 53.882 0.396 RESID 84 (A): CB 18.569 18.569 18.172 0.397 RESID 84 (A): H 7.950 7.950 7.289 0.661 RESID 85 (A): N 120.542 120.542 121.263 -0.721 RESID 85 (A): HA 4.037 4.037 4.086 -0.049 RESID 85 (A): CA 54.979 54.979 55.026 -0.047 RESID 85 (A): CB 18.500 18.500 18.333 0.167 RESID 85 (A): H 8.274 8.274 8.180 0.094 RESID 86 (K): N 116.920 116.920 118.912 -1.992 RESID 86 (K): HA 3.887 3.887 4.050 -0.163 RESID 86 (K): CA 60.060 60.060 58.789 1.271 RESID 86 (K): CB 32.300 32.300 31.759 0.541 RESID 86 (K): H 8.265 8.265 7.702 0.563 RESID 87 (S): N 113.664 113.664 115.154 -1.490 RESID 87 (S): HA 4.312 4.312 4.149 0.163 RESID 87 (S): CA 61.330 61.330 61.569 -0.239 RESID 87 (S): CB 62.900 62.900 62.952 -0.051 RESID 87 (S): H 7.926 7.926 7.770 0.156 RESID 88 (K): N 120.310 120.310 120.928 -0.618 RESID 88 (K): HA 4.386 4.386 4.055 0.331 RESID 88 (K): CA 57.344 57.344 59.188 -1.844 RESID 88 (K): CB 31.800 31.800 32.442 -0.642 RESID 88 (K): H 7.859 7.859 7.705 0.154 RESID 89 (L): N 119.648 119.648 121.539 -1.891 RESID 89 (L): HA 4.101 4.101 3.984 0.117 RESID 89 (L): CA 58.067 58.067 57.767 0.300 RESID 89 (L): CB 41.500 41.500 40.974 0.527 RESID 89 (L): H 8.158 8.158 7.815 0.343 RESID 90 (N): N 117.422 117.422 117.149 0.273 RESID 90 (N): HA 4.398 4.398 4.345 0.053 RESID 90 (N): CA 57.059 57.059 56.719 0.340 RESID 90 (N): CB 38.500 38.500 38.386 0.114 RESID 90 (N): H 8.240 8.240 7.899 0.341 RESID 91 (D): N 119.945 119.945 119.371 0.574 RESID 91 (D): HA 4.441 4.441 4.462 -0.021 RESID 91 (D): CA 57.344 57.344 57.391 -0.047 RESID 91 (D): CB 40.300 40.300 40.731 -0.431 RESID 91 (D): H 8.111 8.111 7.552 0.559 RESID 92 (A): N 123.226 123.226 122.473 0.753 RESID 92 (A): HA 4.174 4.174 4.199 -0.025 RESID 92 (A): CA 55.373 55.373 54.809 0.564 RESID 92 (A): CB 18.300 18.300 18.493 -0.193 RESID 92 (A): H 8.240 8.240 7.474 0.766 RESID 93 (V): N 117.940 117.940 119.446 -1.506 RESID 93 (V): HA 3.599 3.599 3.503 0.096 RESID 93 (V): CA 66.893 66.893 67.090 -0.197 RESID 93 (V): CB 31.613 31.613 31.403 0.210 RESID 93 (V): H 8.410 8.410 8.165 0.245 RESID 94 (E): N 120.610 120.610 119.174 1.436 RESID 94 (E): HA 4.050 4.050 3.923 0.127 RESID 94 (E): CA 59.600 59.600 59.694 -0.094 RESID 94 (E): CB 29.600 29.600 29.648 -0.048 RESID 94 (E): H 8.289 8.289 7.866 0.423 RESID 95 (Y): N 120.241 120.241 119.365 0.876 RESID 95 (Y): HA 4.270 4.270 4.237 0.033 RESID 95 (Y): CA 61.300 61.300 61.345 -0.045 RESID 95 (Y): CB 38.700 38.700 38.688 0.012 RESID 95 (Y): H 8.186 8.186 7.421 0.765 RESID 96 (V): N 116.942 116.942 118.171 -1.229 RESID 96 (V): HA 3.546 3.546 3.515 0.031 RESID 96 (V): CA 66.070 66.070 66.613 -0.543 RESID 96 (V): CB 31.745 31.745 31.040 0.706 RESID 96 (V): H 8.394 8.394 8.164 0.230 RESID 97 (S): N 113.924 113.924 115.396 -1.472 RESID 97 (S): HA 4.145 4.145 4.209 -0.064 RESID 97 (S): CA 61.393 61.393 61.313 0.080 RESID 97 (S): CB 63.415 63.415 62.716 0.699 RESID 97 (S): H 8.433 8.433 8.698 -0.265 RESID 98 (G): N 107.509 107.509 108.154 -0.645 RESID 98 (G): CA 46.298 46.298 45.928 0.370 RESID 98 (G): H 7.899 7.899 7.548 0.351 RESID 99 (R): N 119.471 119.471 119.488 -0.017 RESID 99 (R): HA 4.268 4.268 4.267 0.001 RESID 99 (R): CA 56.527 56.527 56.110 0.417 RESID 99 (R): CB 30.300 30.300 30.697 -0.397 RESID 99 (R): H 7.696 7.696 7.685 0.011 RESID 100 (V): N 117.316 117.316 121.652 -4.336 RESID 100 (V): HA 3.960 3.960 4.007 -0.047 RESID 100 (V): CA 63.400 63.400 62.196 1.204 RESID 100 (V): CB 32.320 32.320 29.534 2.786 RESID 100 (V): H 7.906 7.906 7.392 0.514 RESID 101 (H): N 119.155 119.155 122.540 -3.385 RESID 101 (H): HA 4.701 4.701 4.234 0.467 RESID 101 (H): CA 56.200 56.200 57.448 -1.248 RESID 101 (H): CB 30.048 30.048 30.462 -0.414 RESID 101 (H): H 8.130 8.130 8.195 -0.065 RESID 102 (G): N 109.145 109.145 107.403 1.742 RESID 102 (G): CA 45.333 45.333 45.208 0.125 RESID 102 (G): H 8.086 8.086 8.471 -0.385 RESID 103 (E): N 119.345 119.345 123.291 -3.946 RESID 103 (E): HA 4.330 4.330 4.526 -0.196 RESID 103 (E): CA 62.300 62.300 55.399 6.901 RESID 103 (E): CB 32.754 32.754 33.237 -0.483 RESID 103 (E): H 7.932 7.932 8.000 -0.068 RESID 104 (E): N 122.105 122.105 121.869 0.236 RESID 104 (E): HA 4.272 4.272 4.554 -0.282 RESID 104 (E): CA 56.232 56.232 56.728 -0.496 RESID 104 (E): CB 30.500 30.500 30.532 -0.031 RESID 104 (E): H 8.325 8.325 8.605 -0.280 RESID 105 (D): N 124.188 124.188 120.908 3.280 RESID 105 (D): HA 4.610 4.610 4.784 -0.174 RESID 105 (D): CA 54.520 54.520 53.177 1.343 RESID 105 (D): CB 40.700 40.700 40.319 0.381 RESID 105 (D): H 8.077 8.077 8.271 -0.194 RESID 106 (P): HA 4.484 4.484 4.553 -0.069 RESID 106 (P): CA 63.824 63.824 62.630 1.194 RESID 106 (P): CB 32.200 32.200 32.589 -0.389 RESID 107 (T): N 111.950 111.950 115.918 -3.968 RESID 107 (T): HA 4.273 4.273 4.427 -0.154 RESID 107 (T): CA 62.700 62.700 61.675 1.025 RESID 107 (T): CB 69.400 69.400 69.491 -0.091 RESID 107 (T): H 8.339 8.339 8.232 0.107 RESID 108 (K): N 123.349 123.349 123.762 -0.413 RESID 108 (K): HA 4.357 4.357 3.929 0.428 RESID 108 (K): CA 56.000 56.000 57.048 -1.048 RESID 108 (K): CB 32.800 32.800 32.813 -0.013 RESID 108 (K): H 7.727 7.727 8.696 -0.969 N HA C CA CB H RESID 4 (A): 3.689 0.201 ----- -0.359 -0.155 -0.126 RESID 5 (G): 0.001 ----- ----- 0.552 ----- 0.075 RESID 6 (R): -5.142 -0.350 ----- ----- ----- -0.663 RESID 7 (K): 0.464 -0.136 ----- 0.512 -1.414 -0.347 RESID 8 (G): ----- ----- ----- ----- ----- -0.168 RESID 9 (F): 5.088 -0.552 ----- -1.264 -0.165 -0.366 RESID 10 (G): 13.024 ----- ----- -0.073 ----- -1.009 RESID 11 (E): 2.248 0.017 ----- 0.444 -0.008 -0.149 RESID 12 (K): 2.802 0.378 ----- -0.219 1.568 0.344 RESID 13 (A): 2.706 -0.111 ----- 1.824 -1.810 0.262 RESID 14 (S): -1.915 0.038 ----- -0.559 0.063 -0.069 RESID 15 (E): -4.141 -0.087 ----- -8.063 0.104 -0.334 RESID 16 (A): 2.845 0.197 ----- -0.335 0.363 -0.213 RESID 17 (L): -0.610 -0.092 ----- -0.747 -0.247 -0.398 RESID 18 (K): 3.757 -0.345 ----- -0.783 -1.763 0.095 RESID 19 (P): ----- 0.011 ----- 0.213 1.143 ----- RESID 20 (D): -0.864 0.225 ----- -1.184 -0.129 0.173 RESID 21 (S): 0.560 -0.132 ----- 0.663 -0.159 -0.235 RESID 22 (Q): -2.792 -0.152 ----- ----- ----- -0.107 RESID 23 (K): 2.165 0.078 ----- -0.310 -2.288 -0.223 RESID 24 (S): 12.419 0.278 ----- -1.281 0.701 -0.144 RESID 25 (Y): 0.509 -0.169 ----- 1.482 -1.668 0.062 RESID 26 (A): -0.578 -0.192 ----- 1.038 -0.325 -0.458 RESID 27 (E): -0.083 0.229 ----- 0.543 1.742 -0.648 RESID 28 (Q): -0.302 0.228 ----- 0.358 0.456 0.043 RESID 29 (G): -0.173 ----- ----- 1.270 ----- -0.178 RESID 30 (K): 0.827 -0.737 ----- 2.403 -5.144 -0.857 RESID 31 (E): -0.747 -0.365 ----- 4.088 0.505 -0.810 RESID 32 (Y): -0.422 -0.013 ----- 0.011 0.285 -0.364 RESID 33 (I): 1.369 -0.276 ----- 0.589 -1.569 0.428 RESID 34 (T): -1.407 0.131 ----- 1.726 -0.331 -0.182 RESID 35 (D): -0.122 0.095 ----- 0.903 0.731 -0.091 RESID 36 (K): -1.663 -0.095 ----- 0.267 -0.934 -0.196 RESID 37 (A): -4.224 -0.292 ----- 1.800 -0.748 -0.294 RESID 38 (D): -3.512 -0.083 ----- 1.327 -0.626 0.002 RESID 39 (K): -2.730 -0.503 ----- 1.041 -1.138 -0.544 RESID 40 (V): -1.961 -0.388 ----- 1.298 0.335 -0.837 RESID 41 (A): -0.917 -0.237 ----- 1.536 2.085 -0.200 RESID 42 (G): -1.576 ----- ----- 0.350 ----- 0.297 RESID 43 (K): -1.143 -0.257 ----- 0.811 -2.747 0.304 RESID 44 (V): 0.155 0.176 ----- -1.462 0.254 -0.417 RESID 45 (Q): -0.779 -0.384 ----- -0.637 -0.287 -0.209 RESID 46 (P): ----- -0.190 ----- -2.422 0.687 ----- RESID 47 (E): 3.763 0.099 ----- -0.701 0.988 -0.326 RESID 48 (D): 4.533 0.249 ----- 0.934 -10.381 -0.087 RESID 49 (N): 4.163 -0.030 ----- -1.462 1.800 0.038 RESID 50 (K): 1.948 -0.714 ----- ----- ----- -0.680 RESID 51 (G): -3.044 ----- ----- 0.422 ----- -0.064 RESID 52 (V): -0.640 -0.770 ----- 0.686 -0.772 -0.432 RESID 53 (F): -1.683 -0.117 ----- -0.285 -1.258 -0.123 RESID 54 (Q): -1.166 -0.731 ----- 1.642 -2.239 -0.257 RESID 55 (G): 0.219 ----- ----- 0.568 ----- -0.322 RESID 56 (V): ----- ----- ----- ----- ----- -0.087 RESID 57 (H): 3.009 -0.581 ----- ----- ----- 0.371 RESID 58 (D): -1.042 -0.210 ----- ----- ----- 0.062 RESID 59 (S): -0.523 -0.174 ----- 0.553 -0.628 0.277 RESID 60 (A): -0.244 0.282 ----- 0.351 0.401 -0.423 RESID 61 (E): 0.340 0.074 ----- -0.218 0.865 -0.188 RESID 62 (K): 1.169 -0.076 ----- 0.362 -0.497 -0.260 RESID 63 (G): 1.902 ----- ----- 0.569 ----- 0.419 RESID 64 (K): -0.699 0.369 ----- -2.021 1.090 -0.390 RESID 65 (D): -0.194 -0.007 ----- -0.693 -0.055 0.105 RESID 66 (N): -0.514 -0.117 ----- -0.016 -1.056 0.021 RESID 67 (A): -0.956 0.178 ----- -0.184 0.485 -0.175 RESID 68 (E): -2.665 -0.178 ----- 1.154 -1.865 -0.091 RESID 69 (G): 1.082 ----- ----- 0.207 ----- 0.140 RESID 70 (Q): 0.737 -0.083 ----- 0.048 -0.022 -0.221 RESID 71 (G): -0.040 ----- ----- 0.019 ----- 0.451 RESID 72 (E): 0.118 -0.184 ----- -0.278 0.231 -0.203 RESID 73 (S): 3.647 0.132 ----- -0.882 1.239 0.734 RESID 74 (L): 1.724 -0.106 ----- 1.866 1.220 0.248 RESID 75 (A): -0.719 0.030 ----- -0.399 0.507 0.117 RESID 76 (D): -0.628 0.136 ----- -0.964 0.090 -0.104 RESID 77 (Q): 1.848 0.179 ----- -0.945 1.181 -0.051 RESID 78 (A): -1.136 0.008 ----- -0.057 0.678 1.049 RESID 79 (R): -1.115 0.024 ----- -0.270 -0.035 -0.130 RESID 80 (D): 0.537 0.109 ----- -1.052 -0.393 0.053 RESID 81 (Y): -0.023 0.067 ----- -0.045 -0.318 0.645 RESID 82 (M): -0.862 0.201 ----- -1.138 0.565 -0.128 RESID 83 (G): 2.221 ----- ----- -0.007 ----- 0.535 RESID 84 (A): 1.530 0.029 ----- 0.396 0.397 0.661 RESID 85 (A): -0.721 -0.049 ----- -0.047 0.167 0.094 RESID 86 (K): -1.992 -0.163 ----- 1.271 0.541 0.563 RESID 87 (S): -1.490 0.163 ----- -0.239 -0.051 0.156 RESID 88 (K): -0.618 0.331 ----- -1.844 -0.642 0.154 RESID 89 (L): -1.891 0.117 ----- 0.300 0.527 0.343 RESID 90 (N): 0.273 0.053 ----- 0.340 0.114 0.341 RESID 91 (D): 0.574 -0.021 ----- -0.047 -0.431 0.559 RESID 92 (A): 0.753 -0.025 ----- 0.564 -0.193 0.766 RESID 93 (V): -1.506 0.096 ----- -0.197 0.210 0.245 RESID 94 (E): 1.436 0.127 ----- -0.094 -0.048 0.423 RESID 95 (Y): 0.876 0.033 ----- -0.045 0.012 0.765 RESID 96 (V): -1.229 0.031 ----- -0.543 0.706 0.230 RESID 97 (S): -1.472 -0.064 ----- 0.080 0.699 -0.265 RESID 98 (G): -0.645 ----- ----- 0.370 ----- 0.351 RESID 99 (R): -0.017 0.001 ----- 0.417 -0.397 0.011 RESID 100 (V): -4.336 -0.047 ----- 1.204 2.786 0.514 RESID 101 (H): -3.385 0.467 ----- -1.248 -0.414 -0.065 RESID 102 (G): 1.742 ----- ----- 0.125 ----- -0.385 RESID 103 (E): -3.946 -0.196 ----- 6.901 -0.483 -0.068 RESID 104 (E): 0.236 -0.282 ----- -0.496 -0.031 -0.280 RESID 105 (D): 3.280 -0.174 ----- 1.343 0.381 -0.194 RESID 106 (P): ----- -0.069 ----- 1.194 -0.389 ----- RESID 107 (T): -3.968 -0.154 ----- 1.025 -0.091 0.107 RESID 108 (K): -0.413 0.428 ----- -1.048 -0.013 -0.969 DATA CS_STAT_INFO N RMS: 2.732 ppm Count: 100 Average Difference: -0.150 +/- 2.742 ppm DATA CS_STAT_INFO HA RMS: 0.254 ppm Count: 118 Average Difference: 0.049 +/- 0.250 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.475 ppm Count: 98 Average Difference: -0.151 +/- 1.474 ppm DATA CS_STAT_INFO CB RMS: 1.576 ppm Count: 86 Average Difference: 0.203 +/- 1.572 ppm DATA CS_STAT_INFO HN RMS: 0.389 ppm Count: 103 Average Difference: 0.040 +/- 0.389 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 3 (D): HA 4.610 4.610 4.207 0.403 RESID 3 (D): H 8.330 8.330 8.791 -0.461 RESID 4 (A): N 124.218 124.218 122.797 1.421 RESID 4 (A): HA 4.260 4.260 4.062 0.198 RESID 4 (A): CA 53.000 53.000 52.298 0.702 RESID 4 (A): CB 18.965 18.965 18.479 0.486 RESID 4 (A): H 8.180 8.180 8.109 0.071 RESID 5 (G): N 107.349 107.349 108.041 -0.692 RESID 5 (G): CA 45.100 45.100 44.565 0.535 RESID 5 (G): H 8.344 8.344 8.294 0.050 RESID 6 (R): N 119.351 119.351 119.727 -0.376 RESID 6 (R): HA 4.270 4.270 4.161 0.109 RESID 6 (R): H 7.971 7.971 8.440 -0.469 RESID 7 (K): N 122.700 122.700 122.013 0.687 RESID 7 (K): HA 4.280 4.280 4.407 -0.127 RESID 7 (K): CA 56.400 56.400 55.333 1.067 RESID 7 (K): CB 32.900 32.900 33.665 -0.765 RESID 7 (K): H 8.034 8.034 8.070 -0.036 RESID 8 (G): H 8.340 8.340 8.397 -0.057 RESID 9 (F): N 122.017 122.017 123.387 -1.370 RESID 9 (F): HA 4.620 4.620 4.573 0.047 RESID 9 (F): CA 56.000 56.000 59.096 -3.095 RESID 9 (F): CB 39.950 39.950 39.443 0.507 RESID 9 (F): H 8.093 8.093 8.783 -0.690 RESID 10 (G): N 120.389 120.389 108.244 12.145 RESID 10 (G): CA 45.554 45.554 44.637 0.917 RESID 10 (G): H 7.996 7.996 7.933 0.063 RESID 11 (E): N 120.847 120.847 119.528 1.319 RESID 11 (E): HA 4.260 4.260 4.222 0.038 RESID 11 (E): CA 57.061 57.061 57.135 -0.074 RESID 11 (E): CB 30.200 30.200 30.321 -0.121 RESID 11 (E): H 8.168 8.168 8.112 0.056 RESID 12 (K): N 121.524 121.524 119.988 1.536 RESID 12 (K): HA 4.280 4.280 4.441 -0.161 RESID 12 (K): CA 56.552 56.552 56.236 0.316 RESID 12 (K): CB 32.800 32.800 33.453 -0.653 RESID 12 (K): H 8.273 8.273 8.224 0.049 RESID 13 (A): N 124.765 124.765 127.564 -2.799 RESID 13 (A): HA 4.260 4.260 4.292 -0.032 RESID 13 (A): CA 53.056 53.056 53.239 -0.183 RESID 13 (A): CB 18.900 18.900 18.674 0.226 RESID 13 (A): H 8.288 8.288 8.412 -0.124 RESID 14 (S): N 114.047 114.047 115.175 -1.128 RESID 14 (S): HA 4.342 4.342 4.299 0.043 RESID 14 (S): CA 58.918 58.918 58.527 0.391 RESID 14 (S): CB 63.539 63.539 63.316 0.223 RESID 14 (S): H 8.145 8.145 7.966 0.179 RESID 15 (E): N 122.145 122.145 123.537 -1.392 RESID 15 (E): HA 4.260 4.260 4.611 -0.351 RESID 15 (E): CA 48.017 48.017 55.819 -7.802 RESID 15 (E): CB 30.341 30.341 30.951 -0.610 RESID 15 (E): H 8.223 8.223 8.387 -0.164 RESID 16 (A): N 123.491 123.491 126.430 -2.939 RESID 16 (A): HA 4.284 4.284 4.278 0.006 RESID 16 (A): CA 52.500 52.500 52.388 0.112 RESID 16 (A): CB 19.200 19.200 19.416 -0.216 RESID 16 (A): H 8.033 8.033 8.745 -0.712 RESID 17 (L): N 120.066 120.066 119.059 1.007 RESID 17 (L): HA 4.334 4.334 4.029 0.305 RESID 17 (L): CA 54.900 54.900 54.281 0.619 RESID 17 (L): CB 42.300 42.300 41.764 0.536 RESID 17 (L): H 7.901 7.901 7.855 0.046 RESID 18 (K): N 122.658 122.658 119.230 3.428 RESID 18 (K): HA 4.280 4.280 4.200 0.080 RESID 18 (K): CA 54.000 54.000 56.517 -2.517 RESID 18 (K): CB 32.637 32.637 31.228 1.409 RESID 18 (K): H 8.081 8.081 8.386 -0.305 RESID 19 (P): HA 4.427 4.427 4.327 0.100 RESID 19 (P): CA 63.300 63.300 63.546 -0.246 RESID 19 (P): CB 31.900 31.900 32.087 -0.187 RESID 20 (D): N 119.912 119.912 119.547 0.365 RESID 20 (D): HA 4.571 4.571 4.466 0.105 RESID 20 (D): CA 54.500 54.500 54.316 0.184 RESID 20 (D): CB 40.900 40.900 40.567 0.333 RESID 20 (D): H 8.398 8.398 8.243 0.155 RESID 21 (S): N 115.552 115.552 118.254 -2.702 RESID 21 (S): HA 4.513 4.513 4.460 0.053 RESID 21 (S): CA 58.726 58.726 58.737 -0.011 RESID 21 (S): CB 63.709 63.709 63.864 -0.155 RESID 21 (S): H 8.113 8.113 8.151 -0.038 RESID 22 (Q): N 119.920 119.920 122.527 -2.607 RESID 22 (Q): HA 4.280 4.280 4.229 0.051 RESID 22 (Q): H 8.224 8.224 8.142 0.082 RESID 23 (K): N 121.734 121.734 122.073 -0.339 RESID 23 (K): HA 4.280 4.280 4.673 -0.393 RESID 23 (K): CA 56.173 56.173 55.539 0.634 RESID 23 (K): CB 30.593 30.593 34.776 -4.183 RESID 23 (K): H 8.415 8.415 8.475 -0.060 RESID 24 (S): N 126.408 126.408 115.821 10.587 RESID 24 (S): HA 4.510 4.510 4.505 0.005 RESID 24 (S): CA 57.341 57.341 58.234 -0.894 RESID 24 (S): CB 63.800 63.800 63.298 0.502 RESID 24 (S): H 7.595 7.595 8.574 -0.979 RESID 25 (Y): N 120.790 120.790 123.143 -2.353 RESID 25 (Y): HA 4.456 4.456 4.233 0.223 RESID 25 (Y): CA 59.736 59.736 57.942 1.794 RESID 25 (Y): CB 38.069 38.069 37.245 0.824 RESID 25 (Y): H 8.370 8.370 8.112 0.258 RESID 26 (A): N 122.684 122.684 121.545 1.139 RESID 26 (A): HA 4.164 4.164 4.091 0.073 RESID 26 (A): CA 54.000 54.000 52.082 1.918 RESID 26 (A): CB 18.900 18.900 18.625 0.275 RESID 26 (A): H 8.405 8.405 7.901 0.504 RESID 27 (E): N 118.504 118.504 122.173 -3.669 RESID 27 (E): HA 4.116 4.116 4.098 0.018 RESID 27 (E): CA 58.000 58.000 57.182 0.818 RESID 27 (E): CB 30.000 30.000 30.075 -0.075 RESID 27 (E): H 7.988 7.988 8.798 -0.810 RESID 28 (Q): N 119.735 119.735 119.608 0.127 RESID 28 (Q): HA 4.224 4.224 4.480 -0.256 RESID 28 (Q): CA 57.600 57.600 55.078 2.522 RESID 28 (Q): CB 29.400 29.400 29.905 -0.505 RESID 28 (Q): H 8.282 8.282 7.729 0.553 RESID 29 (G): N 108.734 108.734 108.521 0.213 RESID 29 (G): CA 46.400 46.400 44.873 1.527 RESID 29 (G): H 8.645 8.645 8.444 0.201 RESID 30 (K): N 120.800 120.800 120.860 -0.060 RESID 30 (K): HA 4.280 4.280 4.808 -0.528 RESID 30 (K): CA 57.992 57.992 55.961 2.031 RESID 30 (K): CB 29.800 29.800 33.258 -3.458 RESID 30 (K): H 8.140 8.140 8.196 -0.056 RESID 31 (E): N 119.994 119.994 121.129 -1.135 RESID 31 (E): HA 4.260 4.260 4.725 -0.465 RESID 31 (E): CA 59.400 59.400 55.911 3.489 RESID 31 (E): CB 32.521 32.521 31.372 1.149 RESID 31 (E): H 8.039 8.039 8.720 -0.681 RESID 32 (Y): N 119.254 119.254 119.833 -0.579 RESID 32 (Y): HA 4.630 4.630 5.333 -0.703 RESID 32 (Y): CA 58.020 58.020 56.850 1.170 RESID 32 (Y): CB 39.160 39.160 39.713 -0.553 RESID 32 (Y): H 7.994 7.994 8.662 -0.668 RESID 33 (I): N 121.600 121.600 118.873 2.727 RESID 33 (I): HA 4.024 4.024 4.539 -0.515 RESID 33 (I): CA 62.100 62.100 59.793 2.307 RESID 33 (I): CB 38.300 38.300 41.308 -3.008 RESID 33 (I): H 8.260 8.260 8.686 -0.426 RESID 34 (T): N 115.849 115.849 113.388 2.461 RESID 34 (T): HA 4.480 4.480 4.192 0.288 RESID 34 (T): CA 63.600 63.600 63.036 0.564 RESID 34 (T): CB 69.300 69.300 68.872 0.428 RESID 34 (T): H 8.082 8.082 8.202 -0.120 RESID 35 (D): N 122.190 122.190 121.969 0.221 RESID 35 (D): HA 4.554 4.554 4.420 0.134 RESID 35 (D): CA 55.400 55.400 55.010 0.390 RESID 35 (D): CB 41.500 41.500 40.446 1.054 RESID 35 (D): H 8.102 8.102 8.280 -0.178 RESID 36 (K): N 119.451 119.451 120.954 -1.503 RESID 36 (K): HA 4.210 4.210 4.601 -0.391 RESID 36 (K): CA 56.500 56.500 54.923 1.577 RESID 36 (K): CB 32.500 32.500 31.154 1.346 RESID 36 (K): H 7.983 7.983 8.417 -0.434 RESID 37 (A): N 123.038 123.038 122.819 0.219 RESID 37 (A): HA 4.181 4.181 4.334 -0.153 RESID 37 (A): CA 53.600 53.600 52.949 0.651 RESID 37 (A): CB 18.800 18.800 19.665 -0.865 RESID 37 (A): H 8.241 8.241 8.601 -0.360 RESID 38 (D): N 118.323 118.323 115.157 3.166 RESID 38 (D): HA 4.504 4.504 4.162 0.342 RESID 38 (D): CA 55.100 55.100 56.150 -1.050 RESID 38 (D): CB 41.000 41.000 40.154 0.846 RESID 38 (D): H 8.144 8.144 8.465 -0.321 RESID 39 (K): N 120.011 120.011 118.495 1.516 RESID 39 (K): HA 4.275 4.275 3.910 0.365 RESID 39 (K): CA 56.900 56.900 58.323 -1.423 RESID 39 (K): CB 32.754 32.754 31.854 0.900 RESID 39 (K): H 7.960 7.960 8.368 -0.408 RESID 40 (V): N 119.113 119.113 115.470 3.643 RESID 40 (V): HA 4.044 4.044 3.673 0.371 RESID 40 (V): CA 62.900 62.900 63.398 -0.498 RESID 40 (V): CB 32.500 32.500 30.474 2.026 RESID 40 (V): H 7.948 7.948 8.327 -0.379 RESID 41 (A): N 125.220 125.220 121.346 3.874 RESID 41 (A): HA 4.294 4.294 4.458 -0.164 RESID 41 (A): CA 52.900 52.900 51.263 1.637 RESID 41 (A): CB 19.100 19.100 20.567 -1.467 RESID 41 (A): H 8.168 8.168 7.596 0.572 RESID 42 (G): N 107.007 107.007 107.036 -0.029 RESID 42 (G): CA 45.400 45.400 45.516 -0.116 RESID 42 (G): H 8.130 8.130 8.575 -0.445 RESID 43 (K): N 122.310 122.310 118.822 3.488 RESID 43 (K): HA 4.371 4.371 4.112 0.259 RESID 43 (K): CA 56.000 56.000 56.592 -0.592 RESID 43 (K): CB 33.000 33.000 33.011 -0.011 RESID 43 (K): H 8.253 8.253 7.896 0.357 RESID 44 (V): N 120.734 120.734 120.628 0.106 RESID 44 (V): HA 4.140 4.140 4.276 -0.136 RESID 44 (V): CA 62.000 62.000 62.754 -0.754 RESID 44 (V): CB 32.700 32.700 33.181 -0.480 RESID 44 (V): H 8.026 8.026 8.343 -0.317 RESID 45 (Q): N 124.893 124.893 125.028 -0.135 RESID 45 (Q): HA 4.280 4.280 4.589 -0.309 RESID 45 (Q): CA 53.400 53.400 54.472 -1.072 RESID 45 (Q): CB 29.000 29.000 29.229 -0.229 RESID 45 (Q): H 8.385 8.385 8.457 -0.072 RESID 46 (P): HA 4.171 4.171 4.455 -0.284 RESID 46 (P): CA 61.800 61.800 62.684 -0.885 RESID 46 (P): CB 32.929 32.929 32.220 0.709 RESID 47 (E): N 123.526 123.526 116.531 6.995 RESID 47 (E): HA 4.260 4.260 4.117 0.143 RESID 47 (E): CA 56.200 56.200 56.968 -0.768 RESID 47 (E): CB 30.700 30.700 28.752 1.948 RESID 47 (E): H 8.039 8.039 8.486 -0.447 RESID 48 (D): N 122.131 122.131 122.725 -0.594 RESID 48 (D): HA 4.598 4.598 4.719 -0.121 RESID 48 (D): CA 56.330 56.330 54.400 1.930 RESID 48 (D): CB 30.700 30.700 41.544 -10.844 RESID 48 (D): H 8.402 8.402 8.412 -0.010 RESID 49 (N): N 121.154 121.154 116.986 4.168 RESID 49 (N): HA 4.700 4.700 4.939 -0.239 RESID 49 (N): CA 51.600 51.600 52.586 -0.986 RESID 49 (N): CB 41.573 41.573 40.373 1.200 RESID 49 (N): H 8.338 8.338 7.896 0.442 RESID 50 (K): N 120.660 120.660 119.634 1.026 RESID 50 (K): HA 4.299 4.299 4.439 -0.140 RESID 50 (K): H 8.247 8.247 8.562 -0.315 RESID 51 (G): N 108.915 108.915 110.960 -2.045 RESID 51 (G): CA 45.400 45.400 44.754 0.646 RESID 51 (G): H 8.320 8.320 7.933 0.387 RESID 52 (V): N 118.906 118.906 122.323 -3.417 RESID 52 (V): HA 4.046 4.046 4.395 -0.349 RESID 52 (V): CA 62.400 62.400 62.532 -0.132 RESID 52 (V): CB 32.500 32.500 32.769 -0.269 RESID 52 (V): H 7.836 7.836 8.449 -0.613 RESID 53 (F): N 123.002 123.002 125.690 -2.688 RESID 53 (F): HA 4.648 4.648 4.748 -0.100 RESID 53 (F): CA 57.600 57.600 57.601 -0.001 RESID 53 (F): CB 39.400 39.400 39.849 -0.449 RESID 53 (F): H 8.284 8.284 7.803 0.481 RESID 54 (Q): N 122.278 122.278 120.259 2.019 RESID 54 (Q): HA 4.313 4.313 4.339 -0.026 RESID 54 (Q): CA 55.800 55.800 56.270 -0.470 RESID 54 (Q): CB 29.500 29.500 29.087 0.413 RESID 54 (Q): H 8.223 8.223 8.930 -0.707 RESID 55 (G): N 109.285 109.285 106.643 2.642 RESID 55 (G): CA 45.200 45.200 44.351 0.849 RESID 55 (G): H 7.900 7.900 8.022 -0.122 RESID 56 (V): H 7.898 7.898 7.875 0.023 RESID 57 (H): N 120.411 120.411 122.858 -2.447 RESID 57 (H): HA 4.249 4.249 4.967 -0.718 RESID 57 (H): H 8.529 8.529 8.319 0.210 RESID 58 (D): N 120.960 120.960 117.695 3.265 RESID 58 (D): HA 4.610 4.610 4.861 -0.251 RESID 58 (D): H 8.234 8.234 8.378 -0.144 RESID 59 (S): N 116.391 116.391 116.785 -0.394 RESID 59 (S): HA 4.398 4.398 4.474 -0.076 RESID 59 (S): CA 58.500 58.500 58.709 -0.209 RESID 59 (S): CB 63.700 63.700 64.635 -0.935 RESID 59 (S): H 8.248 8.248 8.267 -0.019 RESID 60 (A): N 125.620 125.620 124.888 0.732 RESID 60 (A): HA 4.308 4.308 4.154 0.154 RESID 60 (A): CA 52.800 52.800 52.936 -0.136 RESID 60 (A): CB 19.161 19.161 18.395 0.766 RESID 60 (A): H 8.290 8.290 8.160 0.130 RESID 61 (E): N 119.550 119.550 123.009 -3.459 RESID 61 (E): HA 4.251 4.251 4.574 -0.323 RESID 61 (E): CA 56.600 56.600 55.772 0.828 RESID 61 (E): CB 30.100 30.100 33.124 -3.024 RESID 61 (E): H 8.206 8.206 8.571 -0.365 RESID 62 (K): N 122.003 122.003 123.382 -1.379 RESID 62 (K): HA 4.300 4.300 4.611 -0.311 RESID 62 (K): CA 56.800 56.800 55.852 0.948 RESID 62 (K): CB 32.900 32.900 34.869 -1.969 RESID 62 (K): H 8.157 8.157 8.536 -0.379 RESID 63 (G): N 109.728 109.728 113.174 -3.446 RESID 63 (G): CA 45.300 45.300 45.547 -0.247 RESID 63 (G): H 8.371 8.371 8.566 -0.195 RESID 64 (K): N 120.537 120.537 120.280 0.257 RESID 64 (K): HA 4.340 4.340 4.336 0.004 RESID 64 (K): CA 56.200 56.200 56.865 -0.665 RESID 64 (K): CB 33.000 33.000 33.541 -0.541 RESID 64 (K): H 8.078 8.078 8.327 -0.249 RESID 65 (D): N 120.981 120.981 116.507 4.474 RESID 65 (D): HA 4.590 4.590 4.568 0.022 RESID 65 (D): CA 54.300 54.300 53.831 0.469 RESID 65 (D): CB 41.200 41.200 41.688 -0.488 RESID 65 (D): H 8.336 8.336 7.963 0.373 RESID 66 (N): N 119.056 119.056 117.116 1.940 RESID 66 (N): HA 4.691 4.691 4.733 -0.042 RESID 66 (N): CA 53.200 53.200 52.797 0.403 RESID 66 (N): CB 39.000 39.000 39.488 -0.488 RESID 66 (N): H 8.280 8.280 7.901 0.379 RESID 67 (A): N 124.164 124.164 122.928 1.236 RESID 67 (A): HA 4.313 4.313 4.528 -0.215 RESID 67 (A): CA 52.724 52.724 53.109 -0.385 RESID 67 (A): CB 19.171 19.171 19.700 -0.529 RESID 67 (A): H 8.248 8.248 8.555 -0.307 RESID 68 (E): N 119.599 119.599 117.031 2.568 RESID 68 (E): HA 4.282 4.282 4.300 -0.018 RESID 68 (E): CA 56.812 56.812 56.427 0.385 RESID 68 (E): CB 30.126 30.126 29.997 0.129 RESID 68 (E): H 8.295 8.295 8.730 -0.435 RESID 69 (G): N 109.616 109.616 109.786 -0.170 RESID 69 (G): CA 45.440 45.440 44.828 0.612 RESID 69 (G): H 8.348 8.348 8.004 0.344 RESID 70 (Q): N 119.476 119.476 118.331 1.145 RESID 70 (Q): HA 4.388 4.388 4.472 -0.084 RESID 70 (Q): CA 55.860 55.860 55.485 0.375 RESID 70 (Q): CB 29.500 29.500 29.625 -0.125 RESID 70 (Q): H 8.200 8.200 8.421 -0.221 RESID 71 (G): N 109.928 109.928 107.183 2.745 RESID 71 (G): CA 45.360 45.360 45.617 -0.257 RESID 71 (G): H 8.438 8.438 8.371 0.067 RESID 72 (E): N 120.438 120.438 119.128 1.310 RESID 72 (E): HA 4.398 4.398 4.417 -0.019 RESID 72 (E): CA 56.400 56.400 56.175 0.225 RESID 72 (E): CB 30.700 30.700 31.220 -0.520 RESID 72 (E): H 8.296 8.296 7.857 0.439 RESID 73 (S): N 117.699 117.699 114.357 3.342 RESID 73 (S): HA 4.601 4.601 4.246 0.355 RESID 73 (S): CA 58.011 58.011 58.753 -0.742 RESID 73 (S): CB 64.816 64.816 63.293 1.523 RESID 73 (S): H 8.666 8.666 8.448 0.218 RESID 74 (L): N 125.422 125.422 122.731 2.691 RESID 74 (L): HA 4.241 4.241 4.109 0.132 RESID 74 (L): CA 57.723 57.723 56.987 0.736 RESID 74 (L): CB 42.155 42.155 41.236 0.919 RESID 74 (L): H 8.899 8.899 8.697 0.202 RESID 75 (A): N 120.685 120.685 122.236 -1.551 RESID 75 (A): HA 4.021 4.021 3.890 0.131 RESID 75 (A): CA 54.800 54.800 54.722 0.078 RESID 75 (A): CB 18.600 18.600 18.097 0.503 RESID 75 (A): H 8.389 8.389 8.089 0.300 RESID 76 (D): N 117.754 117.754 118.537 -0.783 RESID 76 (D): HA 4.434 4.434 4.295 0.139 RESID 76 (D): CA 56.700 56.700 57.368 -0.668 RESID 76 (D): CB 40.683 40.683 40.650 0.033 RESID 76 (D): H 7.777 7.777 7.903 -0.126 RESID 77 (Q): N 119.402 119.402 117.918 1.484 RESID 77 (Q): HA 4.221 4.221 4.025 0.196 RESID 77 (Q): CA 57.844 57.844 58.503 -0.659 RESID 77 (Q): CB 29.602 29.602 28.487 1.115 RESID 77 (Q): H 8.038 8.038 7.854 0.184 RESID 78 (A): N 121.376 121.376 122.416 -1.040 RESID 78 (A): HA 4.171 4.171 4.153 0.018 RESID 78 (A): CA 54.550 54.550 54.635 -0.085 RESID 78 (A): CB 18.854 18.854 18.277 0.577 RESID 78 (A): H 8.427 8.427 7.710 0.717 RESID 79 (R): N 117.905 117.905 119.046 -1.141 RESID 79 (R): HA 4.018 4.018 3.983 0.035 RESID 79 (R): CA 59.293 59.293 59.597 -0.304 RESID 79 (R): CB 30.159 30.159 30.195 -0.036 RESID 79 (R): H 8.031 8.031 8.030 0.001 RESID 80 (D): N 120.290 120.290 119.652 0.638 RESID 80 (D): HA 4.561 4.561 4.453 0.108 RESID 80 (D): CA 56.276 56.276 57.649 -1.373 RESID 80 (D): CB 40.500 40.500 40.929 -0.430 RESID 80 (D): H 8.126 8.126 8.099 0.027 RESID 81 (Y): N 120.191 120.191 120.099 0.092 RESID 81 (Y): HA 4.340 4.340 4.309 0.031 RESID 81 (Y): CA 61.119 61.119 60.727 0.392 RESID 81 (Y): CB 38.500 38.500 38.687 -0.187 RESID 81 (Y): H 8.250 8.250 7.603 0.647 RESID 82 (M): N 117.996 117.996 118.900 -0.904 RESID 82 (M): HA 4.222 4.222 3.967 0.255 RESID 82 (M): CA 58.618 58.618 59.744 -1.126 RESID 82 (M): CB 32.875 32.875 32.281 0.594 RESID 82 (M): H 8.354 8.354 8.499 -0.145 RESID 83 (G): N 106.902 106.902 104.639 2.263 RESID 83 (G): CA 47.200 47.200 47.191 0.009 RESID 83 (G): H 8.365 8.365 7.829 0.536 RESID 84 (A): N 124.830 124.830 123.261 1.569 RESID 84 (A): HA 4.318 4.318 4.273 0.045 RESID 84 (A): CA 54.278 54.278 53.847 0.431 RESID 84 (A): CB 18.569 18.569 18.184 0.385 RESID 84 (A): H 7.950 7.950 7.260 0.690 RESID 85 (A): N 120.542 120.542 121.270 -0.728 RESID 85 (A): HA 4.037 4.037 3.891 0.146 RESID 85 (A): CA 54.979 54.979 54.825 0.154 RESID 85 (A): CB 18.500 18.500 18.150 0.350 RESID 85 (A): H 8.274 8.274 8.091 0.183 RESID 86 (K): N 116.920 116.920 119.125 -2.205 RESID 86 (K): HA 3.887 3.887 3.945 -0.058 RESID 86 (K): CA 60.060 60.060 59.644 0.416 RESID 86 (K): CB 32.300 32.300 32.243 0.057 RESID 86 (K): H 8.265 8.265 7.624 0.641 RESID 87 (S): N 113.664 113.664 115.056 -1.392 RESID 87 (S): HA 4.312 4.312 4.126 0.186 RESID 87 (S): CA 61.330 61.330 61.117 0.213 RESID 87 (S): CB 62.900 62.900 62.931 -0.031 RESID 87 (S): H 7.926 7.926 7.728 0.198 RESID 88 (K): N 120.310 120.310 121.460 -1.150 RESID 88 (K): HA 4.386 4.386 4.051 0.335 RESID 88 (K): CA 57.344 57.344 58.999 -1.655 RESID 88 (K): CB 31.800 31.800 32.277 -0.477 RESID 88 (K): H 7.859 7.859 7.607 0.252 RESID 89 (L): N 119.648 119.648 121.401 -1.753 RESID 89 (L): HA 4.101 4.101 3.961 0.140 RESID 89 (L): CA 58.067 58.067 57.836 0.231 RESID 89 (L): CB 41.500 41.500 40.902 0.598 RESID 89 (L): H 8.158 8.158 7.831 0.327 RESID 90 (N): N 117.422 117.422 117.387 0.035 RESID 90 (N): HA 4.398 4.398 4.411 -0.013 RESID 90 (N): CA 57.059 57.059 56.163 0.895 RESID 90 (N): CB 38.500 38.500 38.029 0.471 RESID 90 (N): H 8.240 8.240 7.992 0.248 RESID 91 (D): N 119.945 119.945 118.234 1.711 RESID 91 (D): HA 4.441 4.441 4.412 0.029 RESID 91 (D): CA 57.344 57.344 58.000 -0.656 RESID 91 (D): CB 40.300 40.300 40.628 -0.328 RESID 91 (D): H 8.111 8.111 7.593 0.518 RESID 92 (A): N 123.226 123.226 121.925 1.301 RESID 92 (A): HA 4.174 4.174 4.165 0.009 RESID 92 (A): CA 55.373 55.373 54.824 0.549 RESID 92 (A): CB 18.300 18.300 18.381 -0.081 RESID 92 (A): H 8.240 8.240 7.437 0.803 RESID 93 (V): N 117.940 117.940 119.564 -1.624 RESID 93 (V): HA 3.599 3.599 3.542 0.057 RESID 93 (V): CA 66.893 66.893 67.617 -0.724 RESID 93 (V): CB 31.613 31.613 31.220 0.393 RESID 93 (V): H 8.410 8.410 8.145 0.265 RESID 94 (E): N 120.610 120.610 119.249 1.361 RESID 94 (E): HA 4.050 4.050 3.932 0.118 RESID 94 (E): CA 59.600 59.600 59.765 -0.165 RESID 94 (E): CB 29.600 29.600 29.677 -0.077 RESID 94 (E): H 8.289 8.289 7.877 0.412 RESID 95 (Y): N 120.241 120.241 119.055 1.186 RESID 95 (Y): HA 4.270 4.270 4.225 0.045 RESID 95 (Y): CA 61.300 61.300 61.943 -0.643 RESID 95 (Y): CB 38.700 38.700 38.649 0.051 RESID 95 (Y): H 8.186 8.186 7.424 0.762 RESID 96 (V): N 116.942 116.942 118.507 -1.565 RESID 96 (V): HA 3.546 3.546 3.600 -0.054 RESID 96 (V): CA 66.070 66.070 66.256 -0.186 RESID 96 (V): CB 31.745 31.745 31.460 0.285 RESID 96 (V): H 8.394 8.394 8.182 0.212 RESID 97 (S): N 113.924 113.924 115.243 -1.319 RESID 97 (S): HA 4.145 4.145 4.239 -0.094 RESID 97 (S): CA 61.393 61.393 61.973 -0.580 RESID 97 (S): CB 63.415 63.415 62.821 0.594 RESID 97 (S): H 8.433 8.433 8.663 -0.230 RESID 98 (G): N 107.509 107.509 108.423 -0.914 RESID 98 (G): CA 46.298 46.298 46.201 0.097 RESID 98 (G): H 7.899 7.899 7.640 0.259 RESID 99 (R): N 119.471 119.471 119.675 -0.204 RESID 99 (R): HA 4.268 4.268 4.232 0.036 RESID 99 (R): CA 56.527 56.527 56.884 -0.357 RESID 99 (R): CB 30.300 30.300 30.294 0.006 RESID 99 (R): H 7.696 7.696 7.661 0.035 RESID 100 (V): N 117.316 117.316 118.062 -0.746 RESID 100 (V): HA 3.960 3.960 3.791 0.169 RESID 100 (V): CA 63.400 63.400 63.861 -0.461 RESID 100 (V): CB 32.320 32.320 31.988 0.332 RESID 100 (V): H 7.906 7.906 7.312 0.594 RESID 101 (H): N 119.155 119.155 119.473 -0.318 RESID 101 (H): HA 4.701 4.701 4.293 0.408 RESID 101 (H): CA 56.200 56.200 57.091 -0.891 RESID 101 (H): CB 30.048 30.048 28.910 1.138 RESID 101 (H): H 8.130 8.130 7.583 0.547 RESID 102 (G): N 109.145 109.145 113.428 -4.283 RESID 102 (G): CA 45.333 45.333 45.008 0.325 RESID 102 (G): H 8.086 8.086 8.561 -0.475 RESID 103 (E): N 119.345 119.345 118.793 0.552 RESID 103 (E): HA 4.330 4.330 4.414 -0.084 RESID 103 (E): CA 62.300 62.300 56.103 6.197 RESID 103 (E): CB 32.754 32.754 31.999 0.755 RESID 103 (E): H 7.932 7.932 8.164 -0.232 RESID 104 (E): N 122.105 122.105 121.013 1.092 RESID 104 (E): HA 4.272 4.272 4.646 -0.374 RESID 104 (E): CA 56.232 56.232 56.007 0.225 RESID 104 (E): CB 30.500 30.500 31.075 -0.575 RESID 104 (E): H 8.325 8.325 8.507 -0.182 RESID 105 (D): N 124.188 124.188 123.640 0.548 RESID 105 (D): HA 4.610 4.610 4.784 -0.174 RESID 105 (D): CA 54.520 54.520 52.933 1.587 RESID 105 (D): CB 40.700 40.700 41.743 -1.043 RESID 105 (D): H 8.077 8.077 8.308 -0.231 RESID 106 (P): HA 4.484 4.484 4.529 -0.045 RESID 106 (P): CA 63.824 63.824 64.336 -0.512 RESID 106 (P): CB 32.200 32.200 32.380 -0.180 RESID 107 (T): N 111.950 111.950 113.015 -1.065 RESID 107 (T): HA 4.273 4.273 3.967 0.306 RESID 107 (T): CA 62.700 62.700 63.467 -0.767 RESID 107 (T): CB 69.400 69.400 68.888 0.512 RESID 107 (T): H 8.339 8.339 7.819 0.520 RESID 108 (K): N 123.349 123.349 119.001 4.348 RESID 108 (K): HA 4.357 4.357 4.036 0.321 RESID 108 (K): CA 56.000 56.000 57.265 -1.265 RESID 108 (K): CB 32.800 32.800 31.664 1.136 RESID 108 (K): H 7.727 7.727 8.691 -0.964 N HA C CA CB H RESID 4 (A): 1.421 0.198 ----- 0.702 0.486 0.071 RESID 5 (G): -0.692 ----- ----- 0.535 ----- 0.050 RESID 6 (R): -0.376 0.109 ----- ----- ----- -0.469 RESID 7 (K): 0.687 -0.127 ----- 1.067 -0.765 -0.036 RESID 8 (G): ----- ----- ----- ----- ----- -0.057 RESID 9 (F): -1.370 0.047 ----- -3.095 0.507 -0.690 RESID 10 (G): 12.145 ----- ----- 0.917 ----- 0.063 RESID 11 (E): 1.319 0.038 ----- -0.074 -0.121 0.056 RESID 12 (K): 1.536 -0.161 ----- 0.316 -0.653 0.049 RESID 13 (A): -2.799 -0.032 ----- -0.183 0.226 -0.124 RESID 14 (S): -1.128 0.043 ----- 0.391 0.223 0.179 RESID 15 (E): -1.392 -0.351 ----- -7.802 -0.610 -0.164 RESID 16 (A): -2.939 0.006 ----- 0.112 -0.216 -0.712 RESID 17 (L): 1.007 0.305 ----- 0.619 0.536 0.046 RESID 18 (K): 3.428 0.080 ----- -2.517 1.409 -0.305 RESID 19 (P): ----- 0.100 ----- -0.246 -0.187 ----- RESID 20 (D): 0.365 0.105 ----- 0.184 0.333 0.155 RESID 21 (S): -2.702 0.053 ----- -0.011 -0.155 -0.038 RESID 22 (Q): -2.607 0.051 ----- ----- ----- 0.082 RESID 23 (K): -0.339 -0.393 ----- 0.634 -4.183 -0.060 RESID 24 (S): 10.587 0.005 ----- -0.894 0.502 -0.979 RESID 25 (Y): -2.353 0.223 ----- 1.794 0.824 0.258 RESID 26 (A): 1.139 0.073 ----- 1.918 0.275 0.504 RESID 27 (E): -3.669 0.018 ----- 0.818 -0.075 -0.810 RESID 28 (Q): 0.127 -0.256 ----- 2.522 -0.505 0.553 RESID 29 (G): 0.213 ----- ----- 1.527 ----- 0.201 RESID 30 (K): -0.060 -0.528 ----- 2.031 -3.458 -0.056 RESID 31 (E): -1.135 -0.465 ----- 3.489 1.149 -0.681 RESID 32 (Y): -0.579 -0.703 ----- 1.170 -0.553 -0.668 RESID 33 (I): 2.727 -0.515 ----- 2.307 -3.008 -0.426 RESID 34 (T): 2.461 0.288 ----- 0.564 0.428 -0.120 RESID 35 (D): 0.221 0.134 ----- 0.390 1.054 -0.178 RESID 36 (K): -1.503 -0.391 ----- 1.577 1.346 -0.434 RESID 37 (A): 0.219 -0.153 ----- 0.651 -0.865 -0.360 RESID 38 (D): 3.166 0.342 ----- -1.050 0.846 -0.321 RESID 39 (K): 1.516 0.365 ----- -1.423 0.900 -0.408 RESID 40 (V): 3.643 0.371 ----- -0.498 2.026 -0.379 RESID 41 (A): 3.874 -0.164 ----- 1.637 -1.467 0.572 RESID 42 (G): -0.029 ----- ----- -0.116 ----- -0.445 RESID 43 (K): 3.488 0.259 ----- -0.592 -0.011 0.357 RESID 44 (V): 0.106 -0.136 ----- -0.754 -0.480 -0.317 RESID 45 (Q): -0.135 -0.309 ----- -1.072 -0.229 -0.072 RESID 46 (P): ----- -0.284 ----- -0.885 0.709 ----- RESID 47 (E): 6.995 0.143 ----- -0.768 1.948 -0.447 RESID 48 (D): -0.594 -0.121 ----- 1.930 -10.844 -0.010 RESID 49 (N): 4.168 -0.239 ----- -0.986 1.200 0.442 RESID 50 (K): 1.026 -0.140 ----- ----- ----- -0.315 RESID 51 (G): -2.045 ----- ----- 0.646 ----- 0.387 RESID 52 (V): -3.417 -0.349 ----- -0.132 -0.269 -0.613 RESID 53 (F): -2.688 -0.100 ----- -0.001 -0.449 0.481 RESID 54 (Q): 2.019 -0.026 ----- -0.470 0.413 -0.707 RESID 55 (G): 2.642 ----- ----- 0.849 ----- -0.122 RESID 56 (V): ----- ----- ----- ----- ----- 0.023 RESID 57 (H): -2.447 -0.718 ----- ----- ----- 0.210 RESID 58 (D): 3.265 -0.251 ----- ----- ----- -0.144 RESID 59 (S): -0.394 -0.076 ----- -0.209 -0.935 -0.019 RESID 60 (A): 0.732 0.154 ----- -0.136 0.766 0.130 RESID 61 (E): -3.459 -0.323 ----- 0.828 -3.024 -0.365 RESID 62 (K): -1.379 -0.311 ----- 0.948 -1.969 -0.379 RESID 63 (G): -3.446 ----- ----- -0.247 ----- -0.195 RESID 64 (K): 0.257 0.004 ----- -0.665 -0.541 -0.249 RESID 65 (D): 4.474 0.022 ----- 0.469 -0.488 0.373 RESID 66 (N): 1.940 -0.042 ----- 0.403 -0.488 0.379 RESID 67 (A): 1.236 -0.215 ----- -0.385 -0.529 -0.307 RESID 68 (E): 2.568 -0.018 ----- 0.385 0.129 -0.435 RESID 69 (G): -0.170 ----- ----- 0.612 ----- 0.344 RESID 70 (Q): 1.145 -0.084 ----- 0.375 -0.125 -0.221 RESID 71 (G): 2.745 ----- ----- -0.257 ----- 0.067 RESID 72 (E): 1.310 -0.019 ----- 0.225 -0.520 0.439 RESID 73 (S): 3.342 0.355 ----- -0.742 1.523 0.218 RESID 74 (L): 2.691 0.132 ----- 0.736 0.919 0.202 RESID 75 (A): -1.551 0.131 ----- 0.078 0.503 0.300 RESID 76 (D): -0.783 0.139 ----- -0.668 0.033 -0.126 RESID 77 (Q): 1.484 0.196 ----- -0.659 1.115 0.184 RESID 78 (A): -1.040 0.018 ----- -0.085 0.577 0.717 RESID 79 (R): -1.141 0.035 ----- -0.304 -0.036 0.001 RESID 80 (D): 0.638 0.108 ----- -1.373 -0.430 0.027 RESID 81 (Y): 0.092 0.031 ----- 0.392 -0.187 0.647 RESID 82 (M): -0.904 0.255 ----- -1.126 0.594 -0.145 RESID 83 (G): 2.263 ----- ----- 0.009 ----- 0.536 RESID 84 (A): 1.569 0.045 ----- 0.431 0.385 0.690 RESID 85 (A): -0.728 0.146 ----- 0.154 0.350 0.183 RESID 86 (K): -2.205 -0.058 ----- 0.416 0.057 0.641 RESID 87 (S): -1.392 0.186 ----- 0.213 -0.031 0.198 RESID 88 (K): -1.150 0.335 ----- -1.655 -0.477 0.252 RESID 89 (L): -1.753 0.140 ----- 0.231 0.598 0.327 RESID 90 (N): 0.035 -0.013 ----- 0.895 0.471 0.248 RESID 91 (D): 1.711 0.029 ----- -0.656 -0.328 0.518 RESID 92 (A): 1.301 0.009 ----- 0.549 -0.081 0.803 RESID 93 (V): -1.624 0.057 ----- -0.724 0.393 0.265 RESID 94 (E): 1.361 0.118 ----- -0.165 -0.077 0.412 RESID 95 (Y): 1.186 0.045 ----- -0.643 0.051 0.762 RESID 96 (V): -1.565 -0.054 ----- -0.186 0.285 0.212 RESID 97 (S): -1.319 -0.094 ----- -0.580 0.594 -0.230 RESID 98 (G): -0.914 ----- ----- 0.097 ----- 0.259 RESID 99 (R): -0.204 0.036 ----- -0.357 0.006 0.035 RESID 100 (V): -0.746 0.169 ----- -0.461 0.332 0.594 RESID 101 (H): -0.318 0.408 ----- -0.891 1.138 0.547 RESID 102 (G): -4.283 ----- ----- 0.325 ----- -0.475 RESID 103 (E): 0.552 -0.084 ----- 6.197 0.755 -0.232 RESID 104 (E): 1.092 -0.374 ----- 0.225 -0.575 -0.182 RESID 105 (D): 0.548 -0.174 ----- 1.587 -1.043 -0.231 RESID 106 (P): ----- -0.045 ----- -0.512 -0.180 ----- RESID 107 (T): -1.065 0.306 ----- -0.767 0.512 0.520 RESID 108 (K): 4.348 0.321 ----- -1.265 1.136 -0.964 DATA CS_STAT_INFO N RMS: 2.639 ppm Count: 100 Average Difference: -0.456 +/- 2.613 ppm DATA CS_STAT_INFO HA RMS: 0.224 ppm Count: 118 Average Difference: -0.002 +/- 0.225 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.426 ppm Count: 98 Average Difference: -0.090 +/- 1.431 ppm DATA CS_STAT_INFO CB RMS: 1.562 ppm Count: 86 Average Difference: 0.123 +/- 1.566 ppm DATA CS_STAT_INFO HN RMS: 0.400 ppm Count: 103 Average Difference: 0.001 +/- 0.402 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 3 (D): HA 4.610 4.610 4.251 0.359 RESID 3 (D): H 8.330 8.330 8.624 -0.294 RESID 4 (A): N 124.218 124.218 123.743 0.475 RESID 4 (A): HA 4.260 4.260 3.990 0.270 RESID 4 (A): CA 53.000 53.000 53.016 -0.016 RESID 4 (A): CB 18.965 18.965 19.119 -0.154 RESID 4 (A): H 8.180 8.180 8.080 0.100 RESID 5 (G): N 107.349 107.349 107.588 -0.239 RESID 5 (G): CA 45.100 45.100 45.461 -0.361 RESID 5 (G): H 8.344 8.344 9.254 -0.910 RESID 6 (R): N 119.351 119.351 119.973 -0.622 RESID 6 (R): HA 4.270 4.270 4.903 -0.633 RESID 6 (R): H 7.971 7.971 8.785 -0.814 RESID 7 (K): N 122.700 122.700 120.007 2.693 RESID 7 (K): HA 4.280 4.280 5.117 -0.837 RESID 7 (K): CA 56.400 56.400 55.658 0.742 RESID 7 (K): CB 32.900 32.900 35.230 -2.330 RESID 7 (K): H 8.034 8.034 8.854 -0.820 RESID 8 (G): H 8.340 8.340 8.615 -0.275 RESID 9 (F): N 122.017 122.017 120.124 1.893 RESID 9 (F): HA 4.620 4.620 5.306 -0.686 RESID 9 (F): CA 56.000 56.000 58.599 -2.599 RESID 9 (F): CB 39.950 39.950 41.346 -1.396 RESID 9 (F): H 8.093 8.093 9.743 -1.650 RESID 10 (G): N 120.389 120.389 111.220 9.169 RESID 10 (G): CA 45.554 45.554 44.407 1.147 RESID 10 (G): H 7.996 7.996 8.187 -0.191 RESID 11 (E): N 120.847 120.847 120.235 0.612 RESID 11 (E): HA 4.260 4.260 4.702 -0.442 RESID 11 (E): CA 57.061 57.061 55.625 1.436 RESID 11 (E): CB 30.200 30.200 32.128 -1.928 RESID 11 (E): H 8.168 8.168 8.503 -0.335 RESID 12 (K): N 121.524 121.524 122.584 -1.060 RESID 12 (K): HA 4.280 4.280 4.490 -0.210 RESID 12 (K): CA 56.552 56.552 56.242 0.310 RESID 12 (K): CB 32.800 32.800 33.632 -0.832 RESID 12 (K): H 8.273 8.273 8.354 -0.081 RESID 13 (A): N 124.765 124.765 126.766 -2.001 RESID 13 (A): HA 4.260 4.260 4.804 -0.544 RESID 13 (A): CA 53.056 53.056 51.843 1.212 RESID 13 (A): CB 18.900 18.900 19.758 -0.858 RESID 13 (A): H 8.288 8.288 8.432 -0.144 RESID 14 (S): N 114.047 114.047 115.629 -1.582 RESID 14 (S): HA 4.342 4.342 4.546 -0.204 RESID 14 (S): CA 58.918 58.918 57.724 1.194 RESID 14 (S): CB 63.539 63.539 64.559 -1.020 RESID 14 (S): H 8.145 8.145 8.337 -0.192 RESID 15 (E): N 122.145 122.145 119.981 2.164 RESID 15 (E): HA 4.260 4.260 4.122 0.138 RESID 15 (E): CA 48.017 48.017 56.859 -8.842 RESID 15 (E): CB 30.341 30.341 28.366 1.975 RESID 15 (E): H 8.223 8.223 8.500 -0.277 RESID 16 (A): N 123.491 123.491 124.432 -0.941 RESID 16 (A): HA 4.284 4.284 4.435 -0.151 RESID 16 (A): CA 52.500 52.500 51.911 0.589 RESID 16 (A): CB 19.200 19.200 19.157 0.043 RESID 16 (A): H 8.033 8.033 8.256 -0.223 RESID 17 (L): N 120.066 120.066 120.210 -0.144 RESID 17 (L): HA 4.334 4.334 4.715 -0.381 RESID 17 (L): CA 54.900 54.900 55.098 -0.198 RESID 17 (L): CB 42.300 42.300 44.431 -2.131 RESID 17 (L): H 7.901 7.901 7.678 0.223 RESID 18 (K): N 122.658 122.658 122.631 0.027 RESID 18 (K): HA 4.280 4.280 4.536 -0.256 RESID 18 (K): CA 54.000 54.000 55.726 -1.726 RESID 18 (K): CB 32.637 32.637 32.660 -0.023 RESID 18 (K): H 8.081 8.081 8.390 -0.309 RESID 19 (P): HA 4.427 4.427 4.757 -0.330 RESID 19 (P): CA 63.300 63.300 62.932 0.367 RESID 19 (P): CB 31.900 31.900 32.573 -0.673 RESID 20 (D): N 119.912 119.912 118.416 1.496 RESID 20 (D): HA 4.571 4.571 4.985 -0.414 RESID 20 (D): CA 54.500 54.500 53.675 0.825 RESID 20 (D): CB 40.900 40.900 41.736 -0.836 RESID 20 (D): H 8.398 8.398 8.704 -0.306 RESID 21 (S): N 115.552 115.552 118.351 -2.799 RESID 21 (S): HA 4.513 4.513 5.029 -0.516 RESID 21 (S): CA 58.726 58.726 57.390 1.336 RESID 21 (S): CB 63.709 63.709 65.956 -2.247 RESID 21 (S): H 8.113 8.113 8.324 -0.211 RESID 22 (Q): N 119.920 119.920 121.008 -1.088 RESID 22 (Q): HA 4.280 4.280 4.788 -0.508 RESID 22 (Q): H 8.224 8.224 8.586 -0.362 RESID 23 (K): N 121.734 121.734 122.688 -0.954 RESID 23 (K): HA 4.280 4.280 4.850 -0.570 RESID 23 (K): CA 56.173 56.173 55.754 0.419 RESID 23 (K): CB 30.593 30.593 34.681 -4.088 RESID 23 (K): H 8.415 8.415 8.879 -0.464 RESID 24 (S): N 126.408 126.408 116.534 9.874 RESID 24 (S): HA 4.510 4.510 5.064 -0.554 RESID 24 (S): CA 57.341 57.341 58.263 -0.922 RESID 24 (S): CB 63.800 63.800 64.650 -0.850 RESID 24 (S): H 7.595 7.595 8.721 -1.126 RESID 25 (Y): N 120.790 120.790 120.402 0.388 RESID 25 (Y): HA 4.456 4.456 4.989 -0.533 RESID 25 (Y): CA 59.736 59.736 58.056 1.680 RESID 25 (Y): CB 38.069 38.069 39.756 -1.687 RESID 25 (Y): H 8.370 8.370 8.850 -0.480 RESID 26 (A): N 122.684 122.684 124.795 -2.111 RESID 26 (A): HA 4.164 4.164 4.944 -0.780 RESID 26 (A): CA 54.000 54.000 51.639 2.361 RESID 26 (A): CB 18.900 18.900 21.644 -2.744 RESID 26 (A): H 8.405 8.405 8.210 0.195 RESID 27 (E): N 118.504 118.504 119.157 -0.653 RESID 27 (E): HA 4.116 4.116 4.351 -0.235 RESID 27 (E): CA 58.000 58.000 58.453 -0.453 RESID 27 (E): CB 30.000 30.000 30.332 -0.332 RESID 27 (E): H 7.988 7.988 9.000 -1.012 RESID 28 (Q): N 119.735 119.735 116.569 3.166 RESID 28 (Q): HA 4.224 4.224 4.440 -0.216 RESID 28 (Q): CA 57.600 57.600 56.562 1.038 RESID 28 (Q): CB 29.400 29.400 31.168 -1.768 RESID 28 (Q): H 8.282 8.282 8.434 -0.152 RESID 29 (G): N 108.734 108.734 109.489 -0.755 RESID 29 (G): CA 46.400 46.400 45.087 1.313 RESID 29 (G): H 8.645 8.645 8.485 0.160 RESID 30 (K): N 120.800 120.800 119.492 1.308 RESID 30 (K): HA 4.280 4.280 4.992 -0.712 RESID 30 (K): CA 57.992 57.992 55.620 2.372 RESID 30 (K): CB 29.800 29.800 35.323 -5.523 RESID 30 (K): H 8.140 8.140 8.867 -0.727 RESID 31 (E): N 119.994 119.994 119.493 0.501 RESID 31 (E): HA 4.260 4.260 4.905 -0.645 RESID 31 (E): CA 59.400 59.400 55.564 3.836 RESID 31 (E): CB 32.521 32.521 32.742 -0.221 RESID 31 (E): H 8.039 8.039 8.859 -0.820 RESID 32 (Y): N 119.254 119.254 119.752 -0.498 RESID 32 (Y): HA 4.630 4.630 4.662 -0.032 RESID 32 (Y): CA 58.020 58.020 57.832 0.188 RESID 32 (Y): CB 39.160 39.160 39.810 -0.650 RESID 32 (Y): H 7.994 7.994 8.384 -0.390 RESID 33 (I): N 121.600 121.600 126.075 -4.475 RESID 33 (I): HA 4.024 4.024 4.518 -0.494 RESID 33 (I): CA 62.100 62.100 61.239 0.861 RESID 33 (I): CB 38.300 38.300 39.882 -1.582 RESID 33 (I): H 8.260 8.260 8.212 0.048 RESID 34 (T): N 115.849 115.849 118.519 -2.670 RESID 34 (T): HA 4.480 4.480 4.571 -0.091 RESID 34 (T): CA 63.600 63.600 61.944 1.656 RESID 34 (T): CB 69.300 69.300 70.354 -1.054 RESID 34 (T): H 8.082 8.082 8.399 -0.317 RESID 35 (D): N 122.190 122.190 123.814 -1.624 RESID 35 (D): HA 4.554 4.554 4.773 -0.219 RESID 35 (D): CA 55.400 55.400 53.920 1.480 RESID 35 (D): CB 41.500 41.500 42.459 -0.959 RESID 35 (D): H 8.102 8.102 8.351 -0.249 RESID 36 (K): N 119.451 119.451 123.294 -3.843 RESID 36 (K): HA 4.210 4.210 4.497 -0.287 RESID 36 (K): CA 56.500 56.500 55.926 0.574 RESID 36 (K): CB 32.500 32.500 32.718 -0.218 RESID 36 (K): H 7.983 7.983 8.505 -0.522 RESID 37 (A): N 123.038 123.038 124.338 -1.300 RESID 37 (A): HA 4.181 4.181 4.296 -0.115 RESID 37 (A): CA 53.600 53.600 52.501 1.099 RESID 37 (A): CB 18.800 18.800 19.860 -1.060 RESID 37 (A): H 8.241 8.241 8.199 0.042 RESID 38 (D): N 118.323 118.323 117.104 1.219 RESID 38 (D): HA 4.504 4.504 4.537 -0.033 RESID 38 (D): CA 55.100 55.100 54.553 0.547 RESID 38 (D): CB 41.000 41.000 41.482 -0.482 RESID 38 (D): H 8.144 8.144 8.424 -0.280 RESID 39 (K): N 120.011 120.011 120.158 -0.147 RESID 39 (K): HA 4.275 4.275 4.210 0.065 RESID 39 (K): CA 56.900 56.900 56.542 0.358 RESID 39 (K): CB 32.754 32.754 32.353 0.401 RESID 39 (K): H 7.960 7.960 8.370 -0.410 RESID 40 (V): N 119.113 119.113 120.371 -1.258 RESID 40 (V): HA 4.044 4.044 4.168 -0.124 RESID 40 (V): CA 62.900 62.900 63.774 -0.874 RESID 40 (V): CB 32.500 32.500 32.057 0.443 RESID 40 (V): H 7.948 7.948 8.158 -0.210 RESID 41 (A): N 125.220 125.220 122.498 2.722 RESID 41 (A): HA 4.294 4.294 3.991 0.303 RESID 41 (A): CA 52.900 52.900 52.677 0.223 RESID 41 (A): CB 19.100 19.100 17.638 1.462 RESID 41 (A): H 8.168 8.168 8.178 -0.010 RESID 42 (G): N 107.007 107.007 108.457 -1.450 RESID 42 (G): CA 45.400 45.400 44.972 0.428 RESID 42 (G): H 8.130 8.130 8.432 -0.302 RESID 43 (K): N 122.310 122.310 119.687 2.623 RESID 43 (K): HA 4.371 4.371 4.766 -0.395 RESID 43 (K): CA 56.000 56.000 55.719 0.281 RESID 43 (K): CB 33.000 33.000 34.919 -1.919 RESID 43 (K): H 8.253 8.253 8.389 -0.136 RESID 44 (V): N 120.734 120.734 121.296 -0.562 RESID 44 (V): HA 4.140 4.140 4.427 -0.287 RESID 44 (V): CA 62.000 62.000 61.912 0.088 RESID 44 (V): CB 32.700 32.700 34.472 -1.772 RESID 44 (V): H 8.026 8.026 8.681 -0.655 RESID 45 (Q): N 124.893 124.893 124.972 -0.079 RESID 45 (Q): HA 4.280 4.280 4.488 -0.208 RESID 45 (Q): CA 53.400 53.400 55.273 -1.873 RESID 45 (Q): CB 29.000 29.000 29.954 -0.954 RESID 45 (Q): H 8.385 8.385 8.679 -0.294 RESID 46 (P): HA 4.171 4.171 4.362 -0.191 RESID 46 (P): CA 61.800 61.800 63.625 -1.825 RESID 46 (P): CB 32.929 32.929 31.834 1.095 RESID 47 (E): N 123.526 123.526 119.583 3.943 RESID 47 (E): HA 4.260 4.260 4.127 0.133 RESID 47 (E): CA 56.200 56.200 56.852 -0.652 RESID 47 (E): CB 30.700 30.700 29.334 1.366 RESID 47 (E): H 8.039 8.039 8.452 -0.413 RESID 48 (D): N 122.131 122.131 120.628 1.503 RESID 48 (D): HA 4.598 4.598 4.822 -0.224 RESID 48 (D): CA 56.330 56.330 53.557 2.773 RESID 48 (D): CB 30.700 30.700 41.976 -11.276 RESID 48 (D): H 8.402 8.402 8.364 0.038 RESID 49 (N): N 121.154 121.154 118.789 2.365 RESID 49 (N): HA 4.700 4.700 4.734 -0.034 RESID 49 (N): CA 51.600 51.600 52.905 -1.305 RESID 49 (N): CB 41.573 41.573 39.895 1.678 RESID 49 (N): H 8.338 8.338 8.323 0.015 RESID 50 (K): N 120.660 120.660 119.831 0.829 RESID 50 (K): HA 4.299 4.299 4.175 0.124 RESID 50 (K): H 8.247 8.247 8.409 -0.162 RESID 51 (G): N 108.915 108.915 109.902 -0.987 RESID 51 (G): CA 45.400 45.400 44.825 0.575 RESID 51 (G): H 8.320 8.320 8.084 0.236 RESID 52 (V): N 118.906 118.906 120.951 -2.045 RESID 52 (V): HA 4.046 4.046 4.389 -0.343 RESID 52 (V): CA 62.400 62.400 62.437 -0.037 RESID 52 (V): CB 32.500 32.500 32.273 0.227 RESID 52 (V): H 7.836 7.836 8.248 -0.411 RESID 53 (F): N 123.002 123.002 122.626 0.376 RESID 53 (F): HA 4.648 4.648 4.663 -0.015 RESID 53 (F): CA 57.600 57.600 57.154 0.446 RESID 53 (F): CB 39.400 39.400 40.327 -0.927 RESID 53 (F): H 8.284 8.284 7.819 0.465 RESID 54 (Q): N 122.278 122.278 120.616 1.662 RESID 54 (Q): HA 4.313 4.313 4.209 0.104 RESID 54 (Q): CA 55.800 55.800 55.997 -0.197 RESID 54 (Q): CB 29.500 29.500 28.850 0.650 RESID 54 (Q): H 8.223 8.223 8.721 -0.498 RESID 55 (G): N 109.285 109.285 111.761 -2.476 RESID 55 (G): CA 45.200 45.200 45.222 -0.022 RESID 55 (G): H 7.900 7.900 8.327 -0.427 RESID 56 (V): H 7.898 7.898 7.765 0.133 RESID 57 (H): N 120.411 120.411 123.117 -2.706 RESID 57 (H): HA 4.249 4.249 4.844 -0.595 RESID 57 (H): H 8.529 8.529 8.372 0.157 RESID 58 (D): N 120.960 120.960 122.206 -1.246 RESID 58 (D): HA 4.610 4.610 4.930 -0.320 RESID 58 (D): H 8.234 8.234 8.051 0.183 RESID 59 (S): N 116.391 116.391 115.756 0.635 RESID 59 (S): HA 4.398 4.398 4.710 -0.312 RESID 59 (S): CA 58.500 58.500 57.897 0.603 RESID 59 (S): CB 63.700 63.700 63.319 0.381 RESID 59 (S): H 8.248 8.248 8.525 -0.277 RESID 60 (A): N 125.620 125.620 127.019 -1.399 RESID 60 (A): HA 4.308 4.308 4.335 -0.027 RESID 60 (A): CA 52.800 52.800 51.924 0.876 RESID 60 (A): CB 19.161 19.161 19.872 -0.711 RESID 60 (A): H 8.290 8.290 8.205 0.085 RESID 61 (E): N 119.550 119.550 120.144 -0.594 RESID 61 (E): HA 4.251 4.251 4.104 0.147 RESID 61 (E): CA 56.600 56.600 56.694 -0.094 RESID 61 (E): CB 30.100 30.100 29.890 0.210 RESID 61 (E): H 8.206 8.206 8.486 -0.280 RESID 62 (K): N 122.003 122.003 124.636 -2.633 RESID 62 (K): HA 4.300 4.300 4.536 -0.236 RESID 62 (K): CA 56.800 56.800 55.974 0.826 RESID 62 (K): CB 32.900 32.900 32.392 0.508 RESID 62 (K): H 8.157 8.157 8.398 -0.241 RESID 63 (G): N 109.728 109.728 111.758 -2.030 RESID 63 (G): CA 45.300 45.300 45.014 0.286 RESID 63 (G): H 8.371 8.371 8.513 -0.142 RESID 64 (K): N 120.537 120.537 122.267 -1.730 RESID 64 (K): HA 4.340 4.340 4.384 -0.044 RESID 64 (K): CA 56.200 56.200 56.099 0.101 RESID 64 (K): CB 33.000 33.000 33.282 -0.282 RESID 64 (K): H 8.078 8.078 8.453 -0.375 RESID 65 (D): N 120.981 120.981 120.738 0.243 RESID 65 (D): HA 4.590 4.590 4.395 0.195 RESID 65 (D): CA 54.300 54.300 54.776 -0.476 RESID 65 (D): CB 41.200 41.200 40.882 0.318 RESID 65 (D): H 8.336 8.336 8.338 -0.002 RESID 66 (N): N 119.056 119.056 119.630 -0.574 RESID 66 (N): HA 4.691 4.691 4.811 -0.120 RESID 66 (N): CA 53.200 53.200 52.743 0.457 RESID 66 (N): CB 39.000 39.000 40.181 -1.181 RESID 66 (N): H 8.280 8.280 8.312 -0.032 RESID 67 (A): N 124.164 124.164 121.247 2.917 RESID 67 (A): HA 4.313 4.313 4.362 -0.049 RESID 67 (A): CA 52.724 52.724 51.769 0.955 RESID 67 (A): CB 19.171 19.171 21.403 -2.232 RESID 67 (A): H 8.248 8.248 8.264 -0.016 RESID 68 (E): N 119.599 119.599 118.098 1.501 RESID 68 (E): HA 4.282 4.282 4.538 -0.256 RESID 68 (E): CA 56.812 56.812 55.226 1.586 RESID 68 (E): CB 30.126 30.126 32.518 -2.392 RESID 68 (E): H 8.295 8.295 8.443 -0.148 RESID 69 (G): N 109.616 109.616 109.027 0.589 RESID 69 (G): CA 45.440 45.440 44.973 0.467 RESID 69 (G): H 8.348 8.348 8.303 0.045 RESID 70 (Q): N 119.476 119.476 118.225 1.251 RESID 70 (Q): HA 4.388 4.388 4.578 -0.190 RESID 70 (Q): CA 55.860 55.860 55.002 0.859 RESID 70 (Q): CB 29.500 29.500 32.678 -3.178 RESID 70 (Q): H 8.200 8.200 8.526 -0.326 RESID 71 (G): N 109.928 109.928 109.996 -0.068 RESID 71 (G): CA 45.360 45.360 45.122 0.238 RESID 71 (G): H 8.438 8.438 8.270 0.168 RESID 72 (E): N 120.438 120.438 120.337 0.101 RESID 72 (E): HA 4.398 4.398 4.579 -0.181 RESID 72 (E): CA 56.400 56.400 56.404 -0.004 RESID 72 (E): CB 30.700 30.700 29.386 1.314 RESID 72 (E): H 8.296 8.296 8.662 -0.366 RESID 73 (S): N 117.699 117.699 113.586 4.113 RESID 73 (S): HA 4.601 4.601 4.391 0.210 RESID 73 (S): CA 58.011 58.011 58.309 -0.298 RESID 73 (S): CB 64.816 64.816 63.714 1.102 RESID 73 (S): H 8.666 8.666 8.069 0.597 RESID 74 (L): N 125.422 125.422 123.649 1.773 RESID 74 (L): HA 4.241 4.241 4.152 0.089 RESID 74 (L): CA 57.723 57.723 56.876 0.847 RESID 74 (L): CB 42.155 42.155 41.311 0.844 RESID 74 (L): H 8.899 8.899 8.424 0.475 RESID 75 (A): N 120.685 120.685 122.330 -1.645 RESID 75 (A): HA 4.021 4.021 4.108 -0.087 RESID 75 (A): CA 54.800 54.800 55.031 -0.231 RESID 75 (A): CB 18.600 18.600 18.372 0.228 RESID 75 (A): H 8.389 8.389 8.258 0.131 RESID 76 (D): N 117.754 117.754 118.234 -0.480 RESID 76 (D): HA 4.434 4.434 4.397 0.037 RESID 76 (D): CA 56.700 56.700 56.707 -0.007 RESID 76 (D): CB 40.683 40.683 40.790 -0.107 RESID 76 (D): H 7.777 7.777 7.779 -0.002 RESID 77 (Q): N 119.402 119.402 119.265 0.137 RESID 77 (Q): HA 4.221 4.221 3.921 0.300 RESID 77 (Q): CA 57.844 57.844 58.827 -0.983 RESID 77 (Q): CB 29.602 29.602 28.528 1.074 RESID 77 (Q): H 8.038 8.038 7.869 0.169 RESID 78 (A): N 121.376 121.376 122.242 -0.866 RESID 78 (A): HA 4.171 4.171 4.202 -0.031 RESID 78 (A): CA 54.550 54.550 54.574 -0.024 RESID 78 (A): CB 18.854 18.854 18.518 0.336 RESID 78 (A): H 8.427 8.427 8.456 -0.029 RESID 79 (R): N 117.905 117.905 119.209 -1.304 RESID 79 (R): HA 4.018 4.018 4.041 -0.023 RESID 79 (R): CA 59.293 59.293 58.781 0.512 RESID 79 (R): CB 30.159 30.159 29.761 0.398 RESID 79 (R): H 8.031 8.031 7.718 0.313 RESID 80 (D): N 120.290 120.290 119.386 0.904 RESID 80 (D): HA 4.561 4.561 4.449 0.112 RESID 80 (D): CA 56.276 56.276 57.576 -1.300 RESID 80 (D): CB 40.500 40.500 40.915 -0.415 RESID 80 (D): H 8.126 8.126 8.338 -0.212 RESID 81 (Y): N 120.191 120.191 120.083 0.108 RESID 81 (Y): HA 4.340 4.340 4.410 -0.070 RESID 81 (Y): CA 61.119 61.119 60.261 0.858 RESID 81 (Y): CB 38.500 38.500 38.557 -0.057 RESID 81 (Y): H 8.250 8.250 7.641 0.609 RESID 82 (M): N 117.996 117.996 119.205 -1.209 RESID 82 (M): HA 4.222 4.222 3.968 0.254 RESID 82 (M): CA 58.618 58.618 59.807 -1.189 RESID 82 (M): CB 32.875 32.875 32.307 0.568 RESID 82 (M): H 8.354 8.354 8.516 -0.162 RESID 83 (G): N 106.902 106.902 104.753 2.149 RESID 83 (G): CA 47.200 47.200 47.050 0.150 RESID 83 (G): H 8.365 8.365 7.977 0.388 RESID 84 (A): N 124.830 124.830 123.820 1.010 RESID 84 (A): HA 4.318 4.318 4.271 0.047 RESID 84 (A): CA 54.278 54.278 54.109 0.169 RESID 84 (A): CB 18.569 18.569 18.333 0.236 RESID 84 (A): H 7.950 7.950 7.335 0.615 RESID 85 (A): N 120.542 120.542 121.535 -0.993 RESID 85 (A): HA 4.037 4.037 3.857 0.180 RESID 85 (A): CA 54.979 54.979 54.978 0.001 RESID 85 (A): CB 18.500 18.500 18.418 0.082 RESID 85 (A): H 8.274 8.274 8.050 0.224 RESID 86 (K): N 116.920 116.920 117.940 -1.020 RESID 86 (K): HA 3.887 3.887 3.957 -0.070 RESID 86 (K): CA 60.060 60.060 59.448 0.612 RESID 86 (K): CB 32.300 32.300 31.782 0.518 RESID 86 (K): H 8.265 8.265 8.150 0.115 RESID 87 (S): N 113.664 113.664 114.552 -0.888 RESID 87 (S): HA 4.312 4.312 4.259 0.053 RESID 87 (S): CA 61.330 61.330 60.944 0.386 RESID 87 (S): CB 62.900 62.900 62.883 0.017 RESID 87 (S): H 7.926 7.926 7.679 0.247 RESID 88 (K): N 120.310 120.310 121.941 -1.631 RESID 88 (K): HA 4.386 4.386 4.101 0.285 RESID 88 (K): CA 57.344 57.344 58.957 -1.613 RESID 88 (K): CB 31.800 31.800 32.434 -0.635 RESID 88 (K): H 7.859 7.859 7.633 0.226 RESID 89 (L): N 119.648 119.648 121.626 -1.978 RESID 89 (L): HA 4.101 4.101 3.995 0.106 RESID 89 (L): CA 58.067 58.067 57.671 0.396 RESID 89 (L): CB 41.500 41.500 41.008 0.492 RESID 89 (L): H 8.158 8.158 8.176 -0.018 RESID 90 (N): N 117.422 117.422 117.340 0.082 RESID 90 (N): HA 4.398 4.398 4.332 0.066 RESID 90 (N): CA 57.059 57.059 56.638 0.421 RESID 90 (N): CB 38.500 38.500 38.319 0.181 RESID 90 (N): H 8.240 8.240 7.770 0.470 RESID 91 (D): N 119.945 119.945 119.675 0.270 RESID 91 (D): HA 4.441 4.441 4.458 -0.017 RESID 91 (D): CA 57.344 57.344 57.527 -0.183 RESID 91 (D): CB 40.300 40.300 40.848 -0.548 RESID 91 (D): H 8.111 8.111 7.622 0.489 RESID 92 (A): N 123.226 123.226 122.612 0.614 RESID 92 (A): HA 4.174 4.174 4.169 0.005 RESID 92 (A): CA 55.373 55.373 54.874 0.499 RESID 92 (A): CB 18.300 18.300 18.430 -0.130 RESID 92 (A): H 8.240 8.240 7.486 0.754 RESID 93 (V): N 117.940 117.940 119.478 -1.538 RESID 93 (V): HA 3.599 3.599 3.613 -0.014 RESID 93 (V): CA 66.893 66.893 66.617 0.276 RESID 93 (V): CB 31.613 31.613 30.594 1.019 RESID 93 (V): H 8.410 8.410 8.158 0.252 RESID 94 (E): N 120.610 120.610 119.036 1.574 RESID 94 (E): HA 4.050 4.050 3.917 0.133 RESID 94 (E): CA 59.600 59.600 59.745 -0.145 RESID 94 (E): CB 29.600 29.600 29.444 0.156 RESID 94 (E): H 8.289 8.289 7.976 0.313 RESID 95 (Y): N 120.241 120.241 119.468 0.773 RESID 95 (Y): HA 4.270 4.270 4.118 0.152 RESID 95 (Y): CA 61.300 61.300 62.004 -0.704 RESID 95 (Y): CB 38.700 38.700 38.788 -0.088 RESID 95 (Y): H 8.186 8.186 7.369 0.817 RESID 96 (V): N 116.942 116.942 118.099 -1.157 RESID 96 (V): HA 3.546 3.546 3.637 -0.091 RESID 96 (V): CA 66.070 66.070 66.604 -0.534 RESID 96 (V): CB 31.745 31.745 31.185 0.560 RESID 96 (V): H 8.394 8.394 8.190 0.204 RESID 97 (S): N 113.924 113.924 115.173 -1.249 RESID 97 (S): HA 4.145 4.145 4.261 -0.116 RESID 97 (S): CA 61.393 61.393 61.274 0.119 RESID 97 (S): CB 63.415 63.415 62.835 0.580 RESID 97 (S): H 8.433 8.433 8.690 -0.257 RESID 98 (G): N 107.509 107.509 108.706 -1.197 RESID 98 (G): CA 46.298 46.298 46.056 0.242 RESID 98 (G): H 7.899 7.899 7.551 0.348 RESID 99 (R): N 119.471 119.471 120.522 -1.051 RESID 99 (R): HA 4.268 4.268 4.235 0.033 RESID 99 (R): CA 56.527 56.527 56.889 -0.362 RESID 99 (R): CB 30.300 30.300 30.297 0.003 RESID 99 (R): H 7.696 7.696 7.543 0.153 RESID 100 (V): N 117.316 117.316 116.834 0.482 RESID 100 (V): HA 3.960 3.960 3.803 0.157 RESID 100 (V): CA 63.400 63.400 63.759 -0.359 RESID 100 (V): CB 32.320 32.320 32.105 0.215 RESID 100 (V): H 7.906 7.906 7.315 0.591 RESID 101 (H): N 119.155 119.155 118.262 0.893 RESID 101 (H): HA 4.701 4.701 4.287 0.414 RESID 101 (H): CA 56.200 56.200 56.197 0.003 RESID 101 (H): CB 30.048 30.048 28.187 1.861 RESID 101 (H): H 8.130 8.130 7.559 0.571 RESID 102 (G): N 109.145 109.145 108.634 0.511 RESID 102 (G): CA 45.333 45.333 45.434 -0.100 RESID 102 (G): H 8.086 8.086 8.525 -0.439 RESID 103 (E): N 119.345 119.345 119.802 -0.457 RESID 103 (E): HA 4.330 4.330 4.549 -0.219 RESID 103 (E): CA 62.300 62.300 56.585 5.715 RESID 103 (E): CB 32.754 32.754 30.733 2.021 RESID 103 (E): H 7.932 7.932 8.174 -0.242 RESID 104 (E): N 122.105 122.105 119.207 2.898 RESID 104 (E): HA 4.272 4.272 4.496 -0.224 RESID 104 (E): CA 56.232 56.232 56.053 0.179 RESID 104 (E): CB 30.500 30.500 31.470 -0.970 RESID 104 (E): H 8.325 8.325 8.377 -0.052 RESID 105 (D): N 124.188 124.188 118.653 5.535 RESID 105 (D): HA 4.610 4.610 5.007 -0.397 RESID 105 (D): CA 54.520 54.520 52.303 2.217 RESID 105 (D): CB 40.700 40.700 42.330 -1.630 RESID 105 (D): H 8.077 8.077 8.368 -0.291 RESID 106 (P): HA 4.484 4.484 4.371 0.113 RESID 106 (P): CA 63.824 63.824 64.189 -0.365 RESID 106 (P): CB 32.200 32.200 32.090 0.110 RESID 107 (T): N 111.950 111.950 111.678 0.272 RESID 107 (T): HA 4.273 4.273 4.036 0.237 RESID 107 (T): CA 62.700 62.700 63.150 -0.450 RESID 107 (T): CB 69.400 69.400 68.894 0.506 RESID 107 (T): H 8.339 8.339 8.211 0.128 RESID 108 (K): N 123.349 123.349 120.129 3.220 RESID 108 (K): HA 4.357 4.357 4.362 -0.005 RESID 108 (K): CA 56.000 56.000 56.901 -0.901 RESID 108 (K): CB 32.800 32.800 33.259 -0.459 RESID 108 (K): H 7.727 7.727 8.117 -0.390 N HA C CA CB H RESID 4 (A): 0.475 0.270 ----- -0.016 -0.154 0.100 RESID 5 (G): -0.239 ----- ----- -0.361 ----- -0.910 RESID 6 (R): -0.622 -0.633 ----- ----- ----- -0.814 RESID 7 (K): 2.693 -0.837 ----- 0.742 -2.330 -0.820 RESID 8 (G): ----- ----- ----- ----- ----- -0.275 RESID 9 (F): 1.893 -0.686 ----- -2.599 -1.396 -1.650 RESID 10 (G): 9.169 ----- ----- 1.147 ----- -0.191 RESID 11 (E): 0.612 -0.442 ----- 1.436 -1.928 -0.335 RESID 12 (K): -1.060 -0.210 ----- 0.310 -0.832 -0.081 RESID 13 (A): -2.001 -0.544 ----- 1.212 -0.858 -0.144 RESID 14 (S): -1.582 -0.204 ----- 1.194 -1.020 -0.192 RESID 15 (E): 2.164 0.138 ----- -8.842 1.975 -0.277 RESID 16 (A): -0.941 -0.151 ----- 0.589 0.043 -0.223 RESID 17 (L): -0.144 -0.381 ----- -0.198 -2.131 0.223 RESID 18 (K): 0.027 -0.256 ----- -1.726 -0.023 -0.309 RESID 19 (P): ----- -0.330 ----- 0.367 -0.673 ----- RESID 20 (D): 1.496 -0.414 ----- 0.825 -0.836 -0.306 RESID 21 (S): -2.799 -0.516 ----- 1.336 -2.247 -0.211 RESID 22 (Q): -1.088 -0.508 ----- ----- ----- -0.362 RESID 23 (K): -0.954 -0.570 ----- 0.419 -4.088 -0.464 RESID 24 (S): 9.874 -0.554 ----- -0.922 -0.850 -1.126 RESID 25 (Y): 0.388 -0.533 ----- 1.680 -1.687 -0.480 RESID 26 (A): -2.111 -0.780 ----- 2.361 -2.744 0.195 RESID 27 (E): -0.653 -0.235 ----- -0.453 -0.332 -1.012 RESID 28 (Q): 3.166 -0.216 ----- 1.038 -1.768 -0.152 RESID 29 (G): -0.755 ----- ----- 1.313 ----- 0.160 RESID 30 (K): 1.308 -0.712 ----- 2.372 -5.523 -0.727 RESID 31 (E): 0.501 -0.645 ----- 3.836 -0.221 -0.820 RESID 32 (Y): -0.498 -0.032 ----- 0.188 -0.650 -0.390 RESID 33 (I): -4.475 -0.494 ----- 0.861 -1.582 0.048 RESID 34 (T): -2.670 -0.091 ----- 1.656 -1.054 -0.317 RESID 35 (D): -1.624 -0.219 ----- 1.480 -0.959 -0.249 RESID 36 (K): -3.843 -0.287 ----- 0.574 -0.218 -0.522 RESID 37 (A): -1.300 -0.115 ----- 1.099 -1.060 0.042 RESID 38 (D): 1.219 -0.033 ----- 0.547 -0.482 -0.280 RESID 39 (K): -0.147 0.065 ----- 0.358 0.401 -0.410 RESID 40 (V): -1.258 -0.124 ----- -0.874 0.443 -0.210 RESID 41 (A): 2.722 0.303 ----- 0.223 1.462 -0.010 RESID 42 (G): -1.450 ----- ----- 0.428 ----- -0.302 RESID 43 (K): 2.623 -0.395 ----- 0.281 -1.919 -0.136 RESID 44 (V): -0.562 -0.287 ----- 0.088 -1.772 -0.655 RESID 45 (Q): -0.079 -0.208 ----- -1.873 -0.954 -0.294 RESID 46 (P): ----- -0.191 ----- -1.825 1.095 ----- RESID 47 (E): 3.943 0.133 ----- -0.652 1.366 -0.413 RESID 48 (D): 1.503 -0.224 ----- 2.773 -11.276 0.038 RESID 49 (N): 2.365 -0.034 ----- -1.305 1.678 0.015 RESID 50 (K): 0.829 0.124 ----- ----- ----- -0.162 RESID 51 (G): -0.987 ----- ----- 0.575 ----- 0.236 RESID 52 (V): -2.045 -0.343 ----- -0.037 0.227 -0.411 RESID 53 (F): 0.376 -0.015 ----- 0.446 -0.927 0.465 RESID 54 (Q): 1.662 0.104 ----- -0.197 0.650 -0.498 RESID 55 (G): -2.476 ----- ----- -0.022 ----- -0.427 RESID 56 (V): ----- ----- ----- ----- ----- 0.133 RESID 57 (H): -2.706 -0.595 ----- ----- ----- 0.157 RESID 58 (D): -1.246 -0.320 ----- ----- ----- 0.183 RESID 59 (S): 0.635 -0.312 ----- 0.603 0.381 -0.277 RESID 60 (A): -1.399 -0.027 ----- 0.876 -0.711 0.085 RESID 61 (E): -0.594 0.147 ----- -0.094 0.210 -0.280 RESID 62 (K): -2.633 -0.236 ----- 0.826 0.508 -0.241 RESID 63 (G): -2.030 ----- ----- 0.286 ----- -0.142 RESID 64 (K): -1.730 -0.044 ----- 0.101 -0.282 -0.375 RESID 65 (D): 0.243 0.195 ----- -0.476 0.318 -0.002 RESID 66 (N): -0.574 -0.120 ----- 0.457 -1.181 -0.032 RESID 67 (A): 2.917 -0.049 ----- 0.955 -2.232 -0.016 RESID 68 (E): 1.501 -0.256 ----- 1.586 -2.392 -0.148 RESID 69 (G): 0.589 ----- ----- 0.467 ----- 0.045 RESID 70 (Q): 1.251 -0.190 ----- 0.859 -3.178 -0.326 RESID 71 (G): -0.068 ----- ----- 0.238 ----- 0.168 RESID 72 (E): 0.101 -0.181 ----- -0.004 1.314 -0.366 RESID 73 (S): 4.113 0.210 ----- -0.298 1.102 0.597 RESID 74 (L): 1.773 0.089 ----- 0.847 0.844 0.475 RESID 75 (A): -1.645 -0.087 ----- -0.231 0.228 0.131 RESID 76 (D): -0.480 0.037 ----- -0.007 -0.107 -0.002 RESID 77 (Q): 0.137 0.300 ----- -0.983 1.074 0.169 RESID 78 (A): -0.866 -0.031 ----- -0.024 0.336 -0.029 RESID 79 (R): -1.304 -0.023 ----- 0.512 0.398 0.313 RESID 80 (D): 0.904 0.112 ----- -1.300 -0.415 -0.212 RESID 81 (Y): 0.108 -0.070 ----- 0.858 -0.057 0.609 RESID 82 (M): -1.209 0.254 ----- -1.189 0.568 -0.162 RESID 83 (G): 2.149 ----- ----- 0.150 ----- 0.388 RESID 84 (A): 1.010 0.047 ----- 0.169 0.236 0.615 RESID 85 (A): -0.993 0.180 ----- 0.001 0.082 0.224 RESID 86 (K): -1.020 -0.070 ----- 0.612 0.518 0.115 RESID 87 (S): -0.888 0.053 ----- 0.386 0.017 0.247 RESID 88 (K): -1.631 0.285 ----- -1.613 -0.635 0.226 RESID 89 (L): -1.978 0.106 ----- 0.396 0.492 -0.018 RESID 90 (N): 0.082 0.066 ----- 0.421 0.181 0.470 RESID 91 (D): 0.270 -0.017 ----- -0.183 -0.548 0.489 RESID 92 (A): 0.614 0.005 ----- 0.499 -0.130 0.754 RESID 93 (V): -1.538 -0.014 ----- 0.276 1.019 0.252 RESID 94 (E): 1.574 0.133 ----- -0.145 0.156 0.313 RESID 95 (Y): 0.773 0.152 ----- -0.704 -0.088 0.817 RESID 96 (V): -1.157 -0.091 ----- -0.534 0.560 0.204 RESID 97 (S): -1.249 -0.116 ----- 0.119 0.580 -0.257 RESID 98 (G): -1.197 ----- ----- 0.242 ----- 0.348 RESID 99 (R): -1.051 0.033 ----- -0.362 0.003 0.153 RESID 100 (V): 0.482 0.157 ----- -0.359 0.215 0.591 RESID 101 (H): 0.893 0.414 ----- 0.003 1.861 0.571 RESID 102 (G): 0.511 ----- ----- -0.100 ----- -0.439 RESID 103 (E): -0.457 -0.219 ----- 5.715 2.021 -0.242 RESID 104 (E): 2.898 -0.224 ----- 0.179 -0.970 -0.052 RESID 105 (D): 5.535 -0.397 ----- 2.217 -1.630 -0.291 RESID 106 (P): ----- 0.113 ----- -0.365 0.110 ----- RESID 107 (T): 0.272 0.237 ----- -0.450 0.506 0.128 RESID 108 (K): 3.220 -0.005 ----- -0.901 -0.459 -0.390 DATA CS_STAT_INFO N RMS: 2.202 ppm Count: 100 Average Difference: -0.156 +/- 2.207 ppm DATA CS_STAT_INFO HA RMS: 0.297 ppm Count: 118 Average Difference: 0.112 +/- 0.276 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.475 ppm Count: 98 Average Difference: -0.228 +/- 1.465 ppm DATA CS_STAT_INFO CB RMS: 1.819 ppm Count: 86 Average Difference: 0.515 +/- 1.754 ppm DATA CS_STAT_INFO HN RMS: 0.422 ppm Count: 103 Average Difference: 0.104 +/- 0.411 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 3 (D): HA 4.610 4.610 4.902 -0.292 RESID 3 (D): H 8.330 8.330 8.170 0.160 RESID 4 (A): N 124.218 124.218 124.701 -0.483 RESID 4 (A): HA 4.260 4.260 4.594 -0.334 RESID 4 (A): CA 53.000 53.000 52.133 0.867 RESID 4 (A): CB 18.965 18.965 20.114 -1.149 RESID 4 (A): H 8.180 8.180 8.231 -0.051 RESID 5 (G): N 107.349 107.349 108.018 -0.669 RESID 5 (G): CA 45.100 45.100 44.505 0.595 RESID 5 (G): H 8.344 8.344 8.976 -0.632 RESID 6 (R): N 119.351 119.351 120.668 -1.317 RESID 6 (R): HA 4.270 4.270 5.263 -0.993 RESID 6 (R): H 7.971 7.971 8.816 -0.845 RESID 7 (K): N 122.700 122.700 118.943 3.757 RESID 7 (K): HA 4.280 4.280 5.009 -0.729 RESID 7 (K): CA 56.400 56.400 56.051 0.349 RESID 7 (K): CB 32.900 32.900 35.095 -2.195 RESID 7 (K): H 8.034 8.034 8.912 -0.878 RESID 8 (G): H 8.340 8.340 8.693 -0.353 RESID 9 (F): N 122.017 122.017 121.479 0.538 RESID 9 (F): HA 4.620 4.620 4.773 -0.153 RESID 9 (F): CA 56.000 56.000 58.104 -2.104 RESID 9 (F): CB 39.950 39.950 40.330 -0.379 RESID 9 (F): H 8.093 8.093 8.589 -0.496 RESID 10 (G): N 120.389 120.389 110.472 9.917 RESID 10 (G): CA 45.554 45.554 44.889 0.665 RESID 10 (G): H 7.996 7.996 8.133 -0.137 RESID 11 (E): N 120.847 120.847 121.326 -0.479 RESID 11 (E): HA 4.260 4.260 4.064 0.196 RESID 11 (E): CA 57.061 57.061 56.923 0.138 RESID 11 (E): CB 30.200 30.200 29.760 0.440 RESID 11 (E): H 8.168 8.168 8.596 -0.428 RESID 12 (K): N 121.524 121.524 122.641 -1.117 RESID 12 (K): HA 4.280 4.280 4.562 -0.282 RESID 12 (K): CA 56.552 56.552 56.321 0.231 RESID 12 (K): CB 32.800 32.800 33.404 -0.604 RESID 12 (K): H 8.273 8.273 8.388 -0.115 RESID 13 (A): N 124.765 124.765 126.574 -1.809 RESID 13 (A): HA 4.260 4.260 4.540 -0.280 RESID 13 (A): CA 53.056 53.056 51.927 1.129 RESID 13 (A): CB 18.900 18.900 19.643 -0.743 RESID 13 (A): H 8.288 8.288 8.533 -0.245 RESID 14 (S): N 114.047 114.047 117.135 -3.088 RESID 14 (S): HA 4.342 4.342 5.073 -0.731 RESID 14 (S): CA 58.918 58.918 57.620 1.298 RESID 14 (S): CB 63.539 63.539 64.090 -0.551 RESID 14 (S): H 8.145 8.145 8.706 -0.561 RESID 15 (E): N 122.145 122.145 119.706 2.439 RESID 15 (E): HA 4.260 4.260 4.229 0.031 RESID 15 (E): CA 48.017 48.017 57.603 -9.586 RESID 15 (E): CB 30.341 30.341 28.492 1.849 RESID 15 (E): H 8.223 8.223 9.031 -0.808 RESID 16 (A): N 123.491 123.491 125.381 -1.890 RESID 16 (A): HA 4.284 4.284 4.460 -0.176 RESID 16 (A): CA 52.500 52.500 51.639 0.861 RESID 16 (A): CB 19.200 19.200 20.136 -0.936 RESID 16 (A): H 8.033 8.033 8.127 -0.094 RESID 17 (L): N 120.066 120.066 118.990 1.076 RESID 17 (L): HA 4.334 4.334 4.163 0.171 RESID 17 (L): CA 54.900 54.900 55.672 -0.771 RESID 17 (L): CB 42.300 42.300 42.665 -0.365 RESID 17 (L): H 7.901 7.901 8.176 -0.275 RESID 18 (K): N 122.658 122.658 118.914 3.744 RESID 18 (K): HA 4.280 4.280 4.507 -0.227 RESID 18 (K): CA 54.000 54.000 55.330 -1.330 RESID 18 (K): CB 32.637 32.637 32.186 0.451 RESID 18 (K): H 8.081 8.081 8.222 -0.141 RESID 19 (P): HA 4.427 4.427 4.679 -0.252 RESID 19 (P): CA 63.300 63.300 63.314 -0.014 RESID 19 (P): CB 31.900 31.900 32.117 -0.218 RESID 20 (D): N 119.912 119.912 119.393 0.519 RESID 20 (D): HA 4.571 4.571 4.958 -0.387 RESID 20 (D): CA 54.500 54.500 53.367 1.133 RESID 20 (D): CB 40.900 40.900 41.348 -0.448 RESID 20 (D): H 8.398 8.398 8.814 -0.416 RESID 21 (S): N 115.552 115.552 116.849 -1.297 RESID 21 (S): HA 4.513 4.513 4.899 -0.386 RESID 21 (S): CA 58.726 58.726 57.538 1.188 RESID 21 (S): CB 63.709 63.709 65.523 -1.814 RESID 21 (S): H 8.113 8.113 8.641 -0.528 RESID 22 (Q): N 119.920 119.920 121.865 -1.945 RESID 22 (Q): HA 4.280 4.280 4.567 -0.287 RESID 22 (Q): H 8.224 8.224 8.604 -0.380 RESID 23 (K): N 121.734 121.734 122.018 -0.284 RESID 23 (K): HA 4.280 4.280 4.787 -0.507 RESID 23 (K): CA 56.173 56.173 56.482 -0.309 RESID 23 (K): CB 30.593 30.593 33.708 -3.115 RESID 23 (K): H 8.415 8.415 8.878 -0.463 RESID 24 (S): N 126.408 126.408 113.020 13.388 RESID 24 (S): HA 4.510 4.510 4.698 -0.188 RESID 24 (S): CA 57.341 57.341 57.919 -0.577 RESID 24 (S): CB 63.800 63.800 64.255 -0.455 RESID 24 (S): H 7.595 7.595 8.066 -0.471 RESID 25 (Y): N 120.790 120.790 119.389 1.401 RESID 25 (Y): HA 4.456 4.456 4.712 -0.256 RESID 25 (Y): CA 59.736 59.736 58.362 1.374 RESID 25 (Y): CB 38.069 38.069 40.016 -1.947 RESID 25 (Y): H 8.370 8.370 8.147 0.223 RESID 26 (A): N 122.684 122.684 124.005 -1.321 RESID 26 (A): HA 4.164 4.164 4.626 -0.462 RESID 26 (A): CA 54.000 54.000 51.957 2.043 RESID 26 (A): CB 18.900 18.900 20.343 -1.443 RESID 26 (A): H 8.405 8.405 7.692 0.713 RESID 27 (E): N 118.504 118.504 118.784 -0.280 RESID 27 (E): HA 4.116 4.116 4.815 -0.699 RESID 27 (E): CA 58.000 58.000 56.090 1.910 RESID 27 (E): CB 30.000 30.000 31.818 -1.818 RESID 27 (E): H 7.988 7.988 8.766 -0.778 RESID 28 (Q): N 119.735 119.735 118.943 0.792 RESID 28 (Q): HA 4.224 4.224 4.957 -0.733 RESID 28 (Q): CA 57.600 57.600 55.467 2.133 RESID 28 (Q): CB 29.400 29.400 31.524 -2.124 RESID 28 (Q): H 8.282 8.282 8.903 -0.621 RESID 29 (G): N 108.734 108.734 110.032 -1.298 RESID 29 (G): CA 46.400 46.400 44.475 1.925 RESID 29 (G): H 8.645 8.645 8.561 0.084 RESID 30 (K): N 120.800 120.800 120.873 -0.073 RESID 30 (K): HA 4.280 4.280 4.703 -0.423 RESID 30 (K): CA 57.992 57.992 56.029 1.963 RESID 30 (K): CB 29.800 29.800 34.686 -4.886 RESID 30 (K): H 8.140 8.140 8.732 -0.592 RESID 31 (E): N 119.994 119.994 124.231 -4.237 RESID 31 (E): HA 4.260 4.260 4.427 -0.167 RESID 31 (E): CA 59.400 59.400 56.072 3.328 RESID 31 (E): CB 32.521 32.521 30.933 1.588 RESID 31 (E): H 8.039 8.039 8.966 -0.927 RESID 32 (Y): N 119.254 119.254 122.985 -3.731 RESID 32 (Y): HA 4.630 4.630 5.199 -0.569 RESID 32 (Y): CA 58.020 58.020 57.121 0.899 RESID 32 (Y): CB 39.160 39.160 39.777 -0.617 RESID 32 (Y): H 7.994 7.994 8.423 -0.429 RESID 33 (I): N 121.600 121.600 125.603 -4.003 RESID 33 (I): HA 4.024 4.024 4.486 -0.462 RESID 33 (I): CA 62.100 62.100 61.345 0.755 RESID 33 (I): CB 38.300 38.300 40.776 -2.476 RESID 33 (I): H 8.260 8.260 9.099 -0.839 RESID 34 (T): N 115.849 115.849 119.410 -3.561 RESID 34 (T): HA 4.480 4.480 4.351 0.129 RESID 34 (T): CA 63.600 63.600 62.397 1.203 RESID 34 (T): CB 69.300 69.300 69.420 -0.120 RESID 34 (T): H 8.082 8.082 8.454 -0.372 RESID 35 (D): N 122.190 122.190 120.511 1.679 RESID 35 (D): HA 4.554 4.554 4.476 0.078 RESID 35 (D): CA 55.400 55.400 55.305 0.095 RESID 35 (D): CB 41.500 41.500 41.431 0.069 RESID 35 (D): H 8.102 8.102 8.307 -0.205 RESID 36 (K): N 119.451 119.451 120.379 -0.928 RESID 36 (K): HA 4.210 4.210 4.359 -0.149 RESID 36 (K): CA 56.500 56.500 56.887 -0.387 RESID 36 (K): CB 32.500 32.500 33.415 -0.915 RESID 36 (K): H 7.983 7.983 8.472 -0.489 RESID 37 (A): N 123.038 123.038 121.203 1.835 RESID 37 (A): HA 4.181 4.181 4.496 -0.315 RESID 37 (A): CA 53.600 53.600 51.872 1.728 RESID 37 (A): CB 18.800 18.800 19.561 -0.760 RESID 37 (A): H 8.241 8.241 7.753 0.488 RESID 38 (D): N 118.323 118.323 119.609 -1.286 RESID 38 (D): HA 4.504 4.504 4.647 -0.143 RESID 38 (D): CA 55.100 55.100 54.012 1.088 RESID 38 (D): CB 41.000 41.000 41.705 -0.705 RESID 38 (D): H 8.144 8.144 8.513 -0.369 RESID 39 (K): N 120.011 120.011 118.857 1.154 RESID 39 (K): HA 4.275 4.275 4.183 0.092 RESID 39 (K): CA 56.900 56.900 56.845 0.055 RESID 39 (K): CB 32.754 32.754 32.559 0.195 RESID 39 (K): H 7.960 7.960 7.815 0.145 RESID 40 (V): N 119.113 119.113 119.516 -0.403 RESID 40 (V): HA 4.044 4.044 4.274 -0.230 RESID 40 (V): CA 62.900 62.900 61.775 1.125 RESID 40 (V): CB 32.500 32.500 34.241 -1.741 RESID 40 (V): H 7.948 7.948 8.150 -0.202 RESID 41 (A): N 125.220 125.220 128.282 -3.062 RESID 41 (A): HA 4.294 4.294 4.380 -0.086 RESID 41 (A): CA 52.900 52.900 52.355 0.545 RESID 41 (A): CB 19.100 19.100 18.530 0.570 RESID 41 (A): H 8.168 8.168 8.465 -0.297 RESID 42 (G): N 107.007 107.007 108.851 -1.844 RESID 42 (G): CA 45.400 45.400 45.004 0.397 RESID 42 (G): H 8.130 8.130 8.590 -0.460 RESID 43 (K): N 122.310 122.310 121.112 1.198 RESID 43 (K): HA 4.371 4.371 4.336 0.035 RESID 43 (K): CA 56.000 56.000 56.493 -0.493 RESID 43 (K): CB 33.000 33.000 32.831 0.169 RESID 43 (K): H 8.253 8.253 8.488 -0.235 RESID 44 (V): N 120.734 120.734 118.373 2.361 RESID 44 (V): HA 4.140 4.140 3.683 0.457 RESID 44 (V): CA 62.000 62.000 63.111 -1.111 RESID 44 (V): CB 32.700 32.700 31.369 1.331 RESID 44 (V): H 8.026 8.026 7.838 0.188 RESID 45 (Q): N 124.893 124.893 117.411 7.482 RESID 45 (Q): HA 4.280 4.280 4.248 0.032 RESID 45 (Q): CA 53.400 53.400 55.707 -2.307 RESID 45 (Q): CB 29.000 29.000 27.511 1.489 RESID 45 (Q): H 8.385 8.385 8.344 0.041 RESID 46 (P): HA 4.171 4.171 4.391 -0.220 RESID 46 (P): CA 61.800 61.800 63.038 -1.238 RESID 46 (P): CB 32.929 32.929 31.374 1.555 RESID 47 (E): N 123.526 123.526 123.945 -0.419 RESID 47 (E): HA 4.260 4.260 4.355 -0.095 RESID 47 (E): CA 56.200 56.200 56.170 0.030 RESID 47 (E): CB 30.700 30.700 30.622 0.078 RESID 47 (E): H 8.039 8.039 8.289 -0.250 RESID 48 (D): N 122.131 122.131 123.569 -1.438 RESID 48 (D): HA 4.598 4.598 4.601 -0.003 RESID 48 (D): CA 56.330 56.330 54.411 1.919 RESID 48 (D): CB 30.700 30.700 41.575 -10.875 RESID 48 (D): H 8.402 8.402 8.428 -0.026 RESID 49 (N): N 121.154 121.154 119.204 1.950 RESID 49 (N): HA 4.700 4.700 4.646 0.054 RESID 49 (N): CA 51.600 51.600 53.125 -1.525 RESID 49 (N): CB 41.573 41.573 39.548 2.025 RESID 49 (N): H 8.338 8.338 8.381 -0.043 RESID 50 (K): N 120.660 120.660 121.843 -1.183 RESID 50 (K): HA 4.299 4.299 4.396 -0.097 RESID 50 (K): H 8.247 8.247 8.499 -0.252 RESID 51 (G): N 108.915 108.915 112.191 -3.276 RESID 51 (G): CA 45.400 45.400 44.692 0.708 RESID 51 (G): H 8.320 8.320 8.183 0.137 RESID 52 (V): N 118.906 118.906 117.850 1.056 RESID 52 (V): HA 4.046 4.046 3.911 0.135 RESID 52 (V): CA 62.400 62.400 62.467 -0.067 RESID 52 (V): CB 32.500 32.500 31.872 0.628 RESID 52 (V): H 7.836 7.836 7.736 0.100 RESID 53 (F): N 123.002 123.002 117.870 5.132 RESID 53 (F): HA 4.648 4.648 4.261 0.387 RESID 53 (F): CA 57.600 57.600 58.569 -0.969 RESID 53 (F): CB 39.400 39.400 37.895 1.505 RESID 53 (F): H 8.284 8.284 7.601 0.683 RESID 54 (Q): N 122.278 122.278 117.640 4.638 RESID 54 (Q): HA 4.313 4.313 4.453 -0.140 RESID 54 (Q): CA 55.800 55.800 55.890 -0.090 RESID 54 (Q): CB 29.500 29.500 31.081 -1.581 RESID 54 (Q): H 8.223 8.223 8.794 -0.571 RESID 55 (G): N 109.285 109.285 109.010 0.275 RESID 55 (G): CA 45.200 45.200 45.226 -0.026 RESID 55 (G): H 7.900 7.900 8.283 -0.383 RESID 56 (V): H 7.898 7.898 8.290 -0.392 RESID 57 (H): N 120.411 120.411 120.877 -0.466 RESID 57 (H): HA 4.249 4.249 4.474 -0.225 RESID 57 (H): H 8.529 8.529 8.126 0.403 RESID 58 (D): N 120.960 120.960 119.055 1.905 RESID 58 (D): HA 4.610 4.610 4.676 -0.066 RESID 58 (D): H 8.234 8.234 7.979 0.255 RESID 59 (S): N 116.391 116.391 117.020 -0.629 RESID 59 (S): HA 4.398 4.398 4.624 -0.226 RESID 59 (S): CA 58.500 58.500 56.735 1.765 RESID 59 (S): CB 63.700 63.700 61.751 1.949 RESID 59 (S): H 8.248 8.248 7.987 0.261 RESID 60 (A): N 125.620 125.620 126.528 -0.908 RESID 60 (A): HA 4.308 4.308 4.246 0.062 RESID 60 (A): CA 52.800 52.800 53.663 -0.863 RESID 60 (A): CB 19.161 19.161 19.630 -0.469 RESID 60 (A): H 8.290 8.290 7.494 0.796 RESID 61 (E): N 119.550 119.550 116.124 3.426 RESID 61 (E): HA 4.251 4.251 4.120 0.131 RESID 61 (E): CA 56.600 56.600 56.583 0.017 RESID 61 (E): CB 30.100 30.100 28.602 1.498 RESID 61 (E): H 8.206 8.206 8.319 -0.113 RESID 62 (K): N 122.003 122.003 120.073 1.930 RESID 62 (K): HA 4.300 4.300 4.140 0.160 RESID 62 (K): CA 56.800 56.800 57.171 -0.371 RESID 62 (K): CB 32.900 32.900 32.171 0.729 RESID 62 (K): H 8.157 8.157 8.068 0.089 RESID 63 (G): N 109.728 109.728 114.401 -4.673 RESID 63 (G): CA 45.300 45.300 44.804 0.496 RESID 63 (G): H 8.371 8.371 8.181 0.190 RESID 64 (K): N 120.537 120.537 121.651 -1.114 RESID 64 (K): HA 4.340 4.340 4.112 0.228 RESID 64 (K): CA 56.200 56.200 56.654 -0.454 RESID 64 (K): CB 33.000 33.000 32.535 0.465 RESID 64 (K): H 8.078 8.078 8.264 -0.186 RESID 65 (D): N 120.981 120.981 121.489 -0.508 RESID 65 (D): HA 4.590 4.590 4.551 0.039 RESID 65 (D): CA 54.300 54.300 54.344 -0.044 RESID 65 (D): CB 41.200 41.200 41.798 -0.598 RESID 65 (D): H 8.336 8.336 8.307 0.029 RESID 66 (N): N 119.056 119.056 118.657 0.399 RESID 66 (N): HA 4.691 4.691 4.293 0.398 RESID 66 (N): CA 53.200 53.200 54.812 -1.612 RESID 66 (N): CB 39.000 39.000 37.877 1.123 RESID 66 (N): H 8.280 8.280 8.657 -0.377 RESID 67 (A): N 124.164 124.164 122.568 1.596 RESID 67 (A): HA 4.313 4.313 4.034 0.279 RESID 67 (A): CA 52.724 52.724 53.081 -0.357 RESID 67 (A): CB 19.171 19.171 19.031 0.140 RESID 67 (A): H 8.248 8.248 8.066 0.182 RESID 68 (E): N 119.599 119.599 121.605 -2.006 RESID 68 (E): HA 4.282 4.282 4.499 -0.217 RESID 68 (E): CA 56.812 56.812 54.757 2.055 RESID 68 (E): CB 30.126 30.126 31.217 -1.091 RESID 68 (E): H 8.295 8.295 8.359 -0.064 RESID 69 (G): N 109.616 109.616 106.724 2.892 RESID 69 (G): CA 45.440 45.440 45.164 0.276 RESID 69 (G): H 8.348 8.348 8.355 -0.007 RESID 70 (Q): N 119.476 119.476 120.216 -0.740 RESID 70 (Q): HA 4.388 4.388 4.193 0.195 RESID 70 (Q): CA 55.860 55.860 57.025 -1.165 RESID 70 (Q): CB 29.500 29.500 29.246 0.254 RESID 70 (Q): H 8.200 8.200 8.221 -0.021 RESID 71 (G): N 109.928 109.928 109.883 0.045 RESID 71 (G): CA 45.360 45.360 45.186 0.174 RESID 71 (G): H 8.438 8.438 8.293 0.145 RESID 72 (E): N 120.438 120.438 121.631 -1.193 RESID 72 (E): HA 4.398 4.398 4.534 -0.136 RESID 72 (E): CA 56.400 56.400 55.811 0.589 RESID 72 (E): CB 30.700 30.700 29.476 1.224 RESID 72 (E): H 8.296 8.296 8.597 -0.301 RESID 73 (S): N 117.699 117.699 117.398 0.301 RESID 73 (S): HA 4.601 4.601 4.169 0.432 RESID 73 (S): CA 58.011 58.011 61.080 -3.069 RESID 73 (S): CB 64.816 64.816 63.073 1.743 RESID 73 (S): H 8.666 8.666 8.081 0.585 RESID 74 (L): N 125.422 125.422 120.867 4.555 RESID 74 (L): HA 4.241 4.241 4.009 0.232 RESID 74 (L): CA 57.723 57.723 57.248 0.475 RESID 74 (L): CB 42.155 42.155 41.762 0.393 RESID 74 (L): H 8.899 8.899 8.200 0.699 RESID 75 (A): N 120.685 120.685 121.485 -0.800 RESID 75 (A): HA 4.021 4.021 4.039 -0.018 RESID 75 (A): CA 54.800 54.800 55.233 -0.433 RESID 75 (A): CB 18.600 18.600 18.160 0.440 RESID 75 (A): H 8.389 8.389 8.291 0.098 RESID 76 (D): N 117.754 117.754 119.538 -1.784 RESID 76 (D): HA 4.434 4.434 4.391 0.043 RESID 76 (D): CA 56.700 56.700 56.947 -0.247 RESID 76 (D): CB 40.683 40.683 40.740 -0.057 RESID 76 (D): H 7.777 7.777 7.718 0.059 RESID 77 (Q): N 119.402 119.402 118.568 0.834 RESID 77 (Q): HA 4.221 4.221 3.988 0.233 RESID 77 (Q): CA 57.844 57.844 58.763 -0.919 RESID 77 (Q): CB 29.602 29.602 28.566 1.036 RESID 77 (Q): H 8.038 8.038 7.790 0.248 RESID 78 (A): N 121.376 121.376 122.146 -0.770 RESID 78 (A): HA 4.171 4.171 4.158 0.013 RESID 78 (A): CA 54.550 54.550 54.713 -0.163 RESID 78 (A): CB 18.854 18.854 18.260 0.594 RESID 78 (A): H 8.427 8.427 7.648 0.779 RESID 79 (R): N 117.905 117.905 119.058 -1.153 RESID 79 (R): HA 4.018 4.018 4.098 -0.080 RESID 79 (R): CA 59.293 59.293 58.705 0.589 RESID 79 (R): CB 30.159 30.159 29.787 0.372 RESID 79 (R): H 8.031 8.031 7.741 0.290 RESID 80 (D): N 120.290 120.290 119.927 0.363 RESID 80 (D): HA 4.561 4.561 4.514 0.047 RESID 80 (D): CA 56.276 56.276 57.439 -1.163 RESID 80 (D): CB 40.500 40.500 40.878 -0.378 RESID 80 (D): H 8.126 8.126 8.133 -0.007 RESID 81 (Y): N 120.191 120.191 120.172 0.019 RESID 81 (Y): HA 4.340 4.340 4.282 0.058 RESID 81 (Y): CA 61.119 61.119 61.212 -0.093 RESID 81 (Y): CB 38.500 38.500 38.786 -0.286 RESID 81 (Y): H 8.250 8.250 7.627 0.623 RESID 82 (M): N 117.996 117.996 118.860 -0.864 RESID 82 (M): HA 4.222 4.222 4.015 0.207 RESID 82 (M): CA 58.618 58.618 59.789 -1.171 RESID 82 (M): CB 32.875 32.875 32.316 0.559 RESID 82 (M): H 8.354 8.354 8.438 -0.084 RESID 83 (G): N 106.902 106.902 104.649 2.253 RESID 83 (G): CA 47.200 47.200 47.214 -0.014 RESID 83 (G): H 8.365 8.365 7.835 0.530 RESID 84 (A): N 124.830 124.830 123.263 1.567 RESID 84 (A): HA 4.318 4.318 4.273 0.045 RESID 84 (A): CA 54.278 54.278 53.866 0.412 RESID 84 (A): CB 18.569 18.569 18.151 0.418 RESID 84 (A): H 7.950 7.950 7.267 0.683 RESID 85 (A): N 120.542 120.542 121.188 -0.646 RESID 85 (A): HA 4.037 4.037 3.994 0.043 RESID 85 (A): CA 54.979 54.979 54.961 0.018 RESID 85 (A): CB 18.500 18.500 18.273 0.227 RESID 85 (A): H 8.274 8.274 8.114 0.160 RESID 86 (K): N 116.920 116.920 118.892 -1.972 RESID 86 (K): HA 3.887 3.887 3.982 -0.095 RESID 86 (K): CA 60.060 60.060 58.691 1.369 RESID 86 (K): CB 32.300 32.300 31.663 0.637 RESID 86 (K): H 8.265 8.265 7.632 0.633 RESID 87 (S): N 113.664 113.664 115.327 -1.663 RESID 87 (S): HA 4.312 4.312 4.138 0.174 RESID 87 (S): CA 61.330 61.330 61.233 0.097 RESID 87 (S): CB 62.900 62.900 62.885 0.015 RESID 87 (S): H 7.926 7.926 7.745 0.181 RESID 88 (K): N 120.310 120.310 120.867 -0.557 RESID 88 (K): HA 4.386 4.386 4.052 0.334 RESID 88 (K): CA 57.344 57.344 59.148 -1.804 RESID 88 (K): CB 31.800 31.800 32.392 -0.592 RESID 88 (K): H 7.859 7.859 7.691 0.168 RESID 89 (L): N 119.648 119.648 121.620 -1.972 RESID 89 (L): HA 4.101 4.101 3.960 0.141 RESID 89 (L): CA 58.067 58.067 57.743 0.324 RESID 89 (L): CB 41.500 41.500 40.931 0.569 RESID 89 (L): H 8.158 8.158 7.807 0.351 RESID 90 (N): N 117.422 117.422 117.119 0.303 RESID 90 (N): HA 4.398 4.398 4.345 0.053 RESID 90 (N): CA 57.059 57.059 56.841 0.218 RESID 90 (N): CB 38.500 38.500 38.319 0.181 RESID 90 (N): H 8.240 8.240 7.892 0.348 RESID 91 (D): N 119.945 119.945 119.032 0.913 RESID 91 (D): HA 4.441 4.441 4.413 0.028 RESID 91 (D): CA 57.344 57.344 57.813 -0.469 RESID 91 (D): CB 40.300 40.300 40.813 -0.513 RESID 91 (D): H 8.111 8.111 7.547 0.564 RESID 92 (A): N 123.226 123.226 122.342 0.884 RESID 92 (A): HA 4.174 4.174 4.149 0.025 RESID 92 (A): CA 55.373 55.373 54.857 0.516 RESID 92 (A): CB 18.300 18.300 18.420 -0.120 RESID 92 (A): H 8.240 8.240 7.471 0.769 RESID 93 (V): N 117.940 117.940 119.797 -1.857 RESID 93 (V): HA 3.599 3.599 3.560 0.039 RESID 93 (V): CA 66.893 66.893 67.270 -0.377 RESID 93 (V): CB 31.613 31.613 31.151 0.462 RESID 93 (V): H 8.410 8.410 8.076 0.334 RESID 94 (E): N 120.610 120.610 119.253 1.357 RESID 94 (E): HA 4.050 4.050 3.921 0.129 RESID 94 (E): CA 59.600 59.600 59.751 -0.151 RESID 94 (E): CB 29.600 29.600 29.687 -0.087 RESID 94 (E): H 8.289 8.289 7.878 0.411 RESID 95 (Y): N 120.241 120.241 119.221 1.020 RESID 95 (Y): HA 4.270 4.270 4.228 0.042 RESID 95 (Y): CA 61.300 61.300 61.690 -0.390 RESID 95 (Y): CB 38.700 38.700 38.819 -0.119 RESID 95 (Y): H 8.186 8.186 7.403 0.783 RESID 96 (V): N 116.942 116.942 118.228 -1.286 RESID 96 (V): HA 3.546 3.546 3.497 0.049 RESID 96 (V): CA 66.070 66.070 66.644 -0.574 RESID 96 (V): CB 31.745 31.745 31.663 0.082 RESID 96 (V): H 8.394 8.394 8.217 0.177 RESID 97 (S): N 113.924 113.924 115.138 -1.214 RESID 97 (S): HA 4.145 4.145 4.211 -0.066 RESID 97 (S): CA 61.393 61.393 61.228 0.165 RESID 97 (S): CB 63.415 63.415 62.726 0.689 RESID 97 (S): H 8.433 8.433 8.660 -0.227 RESID 98 (G): N 107.509 107.509 108.463 -0.954 RESID 98 (G): CA 46.298 46.298 45.964 0.334 RESID 98 (G): H 7.899 7.899 7.583 0.316 RESID 99 (R): N 119.471 119.471 119.537 -0.066 RESID 99 (R): HA 4.268 4.268 4.329 -0.061 RESID 99 (R): CA 56.527 56.527 56.139 0.388 RESID 99 (R): CB 30.300 30.300 30.740 -0.440 RESID 99 (R): H 7.696 7.696 7.689 0.007 RESID 100 (V): N 117.316 117.316 121.846 -4.530 RESID 100 (V): HA 3.960 3.960 3.993 -0.033 RESID 100 (V): CA 63.400 63.400 62.538 0.862 RESID 100 (V): CB 32.320 32.320 29.677 2.643 RESID 100 (V): H 7.906 7.906 7.465 0.441 RESID 101 (H): N 119.155 119.155 123.143 -3.988 RESID 101 (H): HA 4.701 4.701 4.291 0.410 RESID 101 (H): CA 56.200 56.200 58.177 -1.977 RESID 101 (H): CB 30.048 30.048 30.309 -0.261 RESID 101 (H): H 8.130 8.130 8.358 -0.228 RESID 102 (G): N 109.145 109.145 106.444 2.701 RESID 102 (G): CA 45.333 45.333 45.385 -0.052 RESID 102 (G): H 8.086 8.086 8.138 -0.052 RESID 103 (E): N 119.345 119.345 120.837 -1.492 RESID 103 (E): HA 4.330 4.330 4.402 -0.072 RESID 103 (E): CA 62.300 62.300 56.397 5.904 RESID 103 (E): CB 32.754 32.754 31.982 0.773 RESID 103 (E): H 7.932 7.932 8.450 -0.518 RESID 104 (E): N 122.105 122.105 119.596 2.509 RESID 104 (E): HA 4.272 4.272 4.639 -0.367 RESID 104 (E): CA 56.232 56.232 55.671 0.561 RESID 104 (E): CB 30.500 30.500 31.215 -0.715 RESID 104 (E): H 8.325 8.325 8.547 -0.222 RESID 105 (D): N 124.188 124.188 118.443 5.745 RESID 105 (D): HA 4.610 4.610 5.148 -0.538 RESID 105 (D): CA 54.520 54.520 52.270 2.251 RESID 105 (D): CB 40.700 40.700 41.435 -0.735 RESID 105 (D): H 8.077 8.077 8.637 -0.560 RESID 106 (P): HA 4.484 4.484 4.521 -0.037 RESID 106 (P): CA 63.824 63.824 62.996 0.828 RESID 106 (P): CB 32.200 32.200 32.198 0.002 RESID 107 (T): N 111.950 111.950 113.402 -1.452 RESID 107 (T): HA 4.273 4.273 4.445 -0.172 RESID 107 (T): CA 62.700 62.700 61.925 0.775 RESID 107 (T): CB 69.400 69.400 70.399 -0.999 RESID 107 (T): H 8.339 8.339 8.612 -0.273 RESID 108 (K): N 123.349 123.349 123.218 0.131 RESID 108 (K): HA 4.357 4.357 4.428 -0.071 RESID 108 (K): CA 56.000 56.000 56.635 -0.635 RESID 108 (K): CB 32.800 32.800 32.739 0.061 RESID 108 (K): H 7.727 7.727 8.686 -0.959 N HA C CA CB H RESID 4 (A): -0.483 -0.334 ----- 0.867 -1.149 -0.051 RESID 5 (G): -0.669 ----- ----- 0.595 ----- -0.632 RESID 6 (R): -1.317 -0.993 ----- ----- ----- -0.845 RESID 7 (K): 3.757 -0.729 ----- 0.349 -2.195 -0.878 RESID 8 (G): ----- ----- ----- ----- ----- -0.353 RESID 9 (F): 0.538 -0.153 ----- -2.104 -0.379 -0.496 RESID 10 (G): 9.917 ----- ----- 0.665 ----- -0.137 RESID 11 (E): -0.479 0.196 ----- 0.138 0.440 -0.428 RESID 12 (K): -1.117 -0.282 ----- 0.231 -0.604 -0.115 RESID 13 (A): -1.809 -0.280 ----- 1.129 -0.743 -0.245 RESID 14 (S): -3.088 -0.731 ----- 1.298 -0.551 -0.561 RESID 15 (E): 2.439 0.031 ----- -9.586 1.849 -0.808 RESID 16 (A): -1.890 -0.176 ----- 0.861 -0.936 -0.094 RESID 17 (L): 1.076 0.171 ----- -0.771 -0.365 -0.275 RESID 18 (K): 3.744 -0.227 ----- -1.330 0.451 -0.141 RESID 19 (P): ----- -0.252 ----- -0.014 -0.218 ----- RESID 20 (D): 0.519 -0.387 ----- 1.133 -0.448 -0.416 RESID 21 (S): -1.297 -0.386 ----- 1.188 -1.814 -0.528 RESID 22 (Q): -1.945 -0.287 ----- ----- ----- -0.380 RESID 23 (K): -0.284 -0.507 ----- -0.309 -3.115 -0.463 RESID 24 (S): 13.388 -0.188 ----- -0.577 -0.455 -0.471 RESID 25 (Y): 1.401 -0.256 ----- 1.374 -1.947 0.223 RESID 26 (A): -1.321 -0.462 ----- 2.043 -1.443 0.713 RESID 27 (E): -0.280 -0.699 ----- 1.910 -1.818 -0.778 RESID 28 (Q): 0.792 -0.733 ----- 2.133 -2.124 -0.621 RESID 29 (G): -1.298 ----- ----- 1.925 ----- 0.084 RESID 30 (K): -0.073 -0.423 ----- 1.963 -4.886 -0.592 RESID 31 (E): -4.237 -0.167 ----- 3.328 1.588 -0.927 RESID 32 (Y): -3.731 -0.569 ----- 0.899 -0.617 -0.429 RESID 33 (I): -4.003 -0.462 ----- 0.755 -2.476 -0.839 RESID 34 (T): -3.561 0.129 ----- 1.203 -0.120 -0.372 RESID 35 (D): 1.679 0.078 ----- 0.095 0.069 -0.205 RESID 36 (K): -0.928 -0.149 ----- -0.387 -0.915 -0.489 RESID 37 (A): 1.835 -0.315 ----- 1.728 -0.760 0.488 RESID 38 (D): -1.286 -0.143 ----- 1.088 -0.705 -0.369 RESID 39 (K): 1.154 0.092 ----- 0.055 0.195 0.145 RESID 40 (V): -0.403 -0.230 ----- 1.125 -1.741 -0.202 RESID 41 (A): -3.062 -0.086 ----- 0.545 0.570 -0.297 RESID 42 (G): -1.844 ----- ----- 0.397 ----- -0.460 RESID 43 (K): 1.198 0.035 ----- -0.493 0.169 -0.235 RESID 44 (V): 2.361 0.457 ----- -1.111 1.331 0.188 RESID 45 (Q): 7.482 0.032 ----- -2.307 1.489 0.041 RESID 46 (P): ----- -0.220 ----- -1.238 1.555 ----- RESID 47 (E): -0.419 -0.095 ----- 0.030 0.078 -0.250 RESID 48 (D): -1.438 -0.003 ----- 1.919 -10.875 -0.026 RESID 49 (N): 1.950 0.054 ----- -1.525 2.025 -0.043 RESID 50 (K): -1.183 -0.097 ----- ----- ----- -0.252 RESID 51 (G): -3.276 ----- ----- 0.708 ----- 0.137 RESID 52 (V): 1.056 0.135 ----- -0.067 0.628 0.100 RESID 53 (F): 5.132 0.387 ----- -0.969 1.505 0.683 RESID 54 (Q): 4.638 -0.140 ----- -0.090 -1.581 -0.571 RESID 55 (G): 0.275 ----- ----- -0.026 ----- -0.383 RESID 56 (V): ----- ----- ----- ----- ----- -0.392 RESID 57 (H): -0.466 -0.225 ----- ----- ----- 0.403 RESID 58 (D): 1.905 -0.066 ----- ----- ----- 0.255 RESID 59 (S): -0.629 -0.226 ----- 1.765 1.949 0.261 RESID 60 (A): -0.908 0.062 ----- -0.863 -0.469 0.796 RESID 61 (E): 3.426 0.131 ----- 0.017 1.498 -0.113 RESID 62 (K): 1.930 0.160 ----- -0.371 0.729 0.089 RESID 63 (G): -4.673 ----- ----- 0.496 ----- 0.190 RESID 64 (K): -1.114 0.228 ----- -0.454 0.465 -0.186 RESID 65 (D): -0.508 0.039 ----- -0.044 -0.598 0.029 RESID 66 (N): 0.399 0.398 ----- -1.612 1.123 -0.377 RESID 67 (A): 1.596 0.279 ----- -0.357 0.140 0.182 RESID 68 (E): -2.006 -0.217 ----- 2.055 -1.091 -0.064 RESID 69 (G): 2.892 ----- ----- 0.276 ----- -0.007 RESID 70 (Q): -0.740 0.195 ----- -1.165 0.254 -0.021 RESID 71 (G): 0.045 ----- ----- 0.174 ----- 0.145 RESID 72 (E): -1.193 -0.136 ----- 0.589 1.224 -0.301 RESID 73 (S): 0.301 0.432 ----- -3.069 1.743 0.585 RESID 74 (L): 4.555 0.232 ----- 0.475 0.393 0.699 RESID 75 (A): -0.800 -0.018 ----- -0.433 0.440 0.098 RESID 76 (D): -1.784 0.043 ----- -0.247 -0.057 0.059 RESID 77 (Q): 0.834 0.233 ----- -0.919 1.036 0.248 RESID 78 (A): -0.770 0.013 ----- -0.163 0.594 0.779 RESID 79 (R): -1.153 -0.080 ----- 0.589 0.372 0.290 RESID 80 (D): 0.363 0.047 ----- -1.163 -0.378 -0.007 RESID 81 (Y): 0.019 0.058 ----- -0.093 -0.286 0.623 RESID 82 (M): -0.864 0.207 ----- -1.171 0.559 -0.084 RESID 83 (G): 2.253 ----- ----- -0.014 ----- 0.530 RESID 84 (A): 1.567 0.045 ----- 0.412 0.418 0.683 RESID 85 (A): -0.646 0.043 ----- 0.018 0.227 0.160 RESID 86 (K): -1.972 -0.095 ----- 1.369 0.637 0.633 RESID 87 (S): -1.663 0.174 ----- 0.097 0.015 0.181 RESID 88 (K): -0.557 0.334 ----- -1.804 -0.592 0.168 RESID 89 (L): -1.972 0.141 ----- 0.324 0.569 0.351 RESID 90 (N): 0.303 0.053 ----- 0.218 0.181 0.348 RESID 91 (D): 0.913 0.028 ----- -0.469 -0.513 0.564 RESID 92 (A): 0.884 0.025 ----- 0.516 -0.120 0.769 RESID 93 (V): -1.857 0.039 ----- -0.377 0.462 0.334 RESID 94 (E): 1.357 0.129 ----- -0.151 -0.087 0.411 RESID 95 (Y): 1.020 0.042 ----- -0.390 -0.119 0.783 RESID 96 (V): -1.286 0.049 ----- -0.574 0.082 0.177 RESID 97 (S): -1.214 -0.066 ----- 0.165 0.689 -0.227 RESID 98 (G): -0.954 ----- ----- 0.334 ----- 0.316 RESID 99 (R): -0.066 -0.061 ----- 0.388 -0.440 0.007 RESID 100 (V): -4.530 -0.033 ----- 0.862 2.643 0.441 RESID 101 (H): -3.988 0.410 ----- -1.977 -0.261 -0.228 RESID 102 (G): 2.701 ----- ----- -0.052 ----- -0.052 RESID 103 (E): -1.492 -0.072 ----- 5.904 0.773 -0.518 RESID 104 (E): 2.509 -0.367 ----- 0.561 -0.715 -0.222 RESID 105 (D): 5.745 -0.538 ----- 2.251 -0.735 -0.560 RESID 106 (P): ----- -0.037 ----- 0.828 0.002 ----- RESID 107 (T): -1.452 -0.172 ----- 0.775 -0.999 -0.273 RESID 108 (K): 0.131 -0.071 ----- -0.635 0.061 -0.959 DATA CS_STAT_INFO N RMS: 2.768 ppm Count: 100 Average Difference: -0.160 +/- 2.778 ppm DATA CS_STAT_INFO HA RMS: 0.285 ppm Count: 118 Average Difference: 0.073 +/- 0.277 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.582 ppm Count: 98 Average Difference: -0.139 +/- 1.584 ppm DATA CS_STAT_INFO CB RMS: 1.673 ppm Count: 86 Average Difference: 0.224 +/- 1.668 ppm DATA CS_STAT_INFO HN RMS: 0.435 ppm Count: 103 Average Difference: 0.055 +/- 0.433 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 3 (D): HA 4.610 4.610 4.460 0.150 RESID 3 (D): H 8.330 8.330 8.126 0.204 RESID 4 (A): N 124.218 124.218 122.619 1.599 RESID 4 (A): HA 4.260 4.260 4.393 -0.133 RESID 4 (A): CA 53.000 53.000 52.307 0.693 RESID 4 (A): CB 18.965 18.965 19.917 -0.952 RESID 4 (A): H 8.180 8.180 8.169 0.011 RESID 5 (G): N 107.349 107.349 106.194 1.155 RESID 5 (G): CA 45.100 45.100 44.496 0.604 RESID 5 (G): H 8.344 8.344 8.217 0.127 RESID 6 (R): N 119.351 119.351 119.304 0.047 RESID 6 (R): HA 4.270 4.270 4.192 0.078 RESID 6 (R): H 7.971 7.971 8.124 -0.153 RESID 7 (K): N 122.700 122.700 122.235 0.465 RESID 7 (K): HA 4.280 4.280 4.477 -0.197 RESID 7 (K): CA 56.400 56.400 56.664 -0.264 RESID 7 (K): CB 32.900 32.900 33.392 -0.492 RESID 7 (K): H 8.034 8.034 8.482 -0.448 RESID 8 (G): H 8.340 8.340 8.282 0.058 RESID 9 (F): N 122.017 122.017 123.045 -1.028 RESID 9 (F): HA 4.620 4.620 4.799 -0.179 RESID 9 (F): CA 56.000 56.000 58.520 -2.520 RESID 9 (F): CB 39.950 39.950 39.934 0.016 RESID 9 (F): H 8.093 8.093 8.863 -0.770 RESID 10 (G): N 120.389 120.389 105.676 14.713 RESID 10 (G): CA 45.554 45.554 44.426 1.128 RESID 10 (G): H 7.996 7.996 8.190 -0.194 RESID 11 (E): N 120.847 120.847 118.950 1.897 RESID 11 (E): HA 4.260 4.260 3.999 0.261 RESID 11 (E): CA 57.061 57.061 57.539 -0.478 RESID 11 (E): CB 30.200 30.200 28.757 1.443 RESID 11 (E): H 8.168 8.168 8.561 -0.393 RESID 12 (K): N 121.524 121.524 118.069 3.455 RESID 12 (K): HA 4.280 4.280 4.336 -0.056 RESID 12 (K): CA 56.552 56.552 56.317 0.235 RESID 12 (K): CB 32.800 32.800 33.443 -0.643 RESID 12 (K): H 8.273 8.273 8.589 -0.316 RESID 13 (A): N 124.765 124.765 122.258 2.507 RESID 13 (A): HA 4.260 4.260 4.459 -0.199 RESID 13 (A): CA 53.056 53.056 52.172 0.883 RESID 13 (A): CB 18.900 18.900 19.248 -0.348 RESID 13 (A): H 8.288 8.288 7.990 0.298 RESID 14 (S): N 114.047 114.047 114.526 -0.479 RESID 14 (S): HA 4.342 4.342 4.895 -0.553 RESID 14 (S): CA 58.918 58.918 57.621 1.297 RESID 14 (S): CB 63.539 63.539 65.856 -2.317 RESID 14 (S): H 8.145 8.145 7.926 0.219 RESID 15 (E): N 122.145 122.145 119.526 2.619 RESID 15 (E): HA 4.260 4.260 4.342 -0.082 RESID 15 (E): CA 48.017 48.017 56.181 -8.164 RESID 15 (E): CB 30.341 30.341 30.221 0.120 RESID 15 (E): H 8.223 8.223 8.642 -0.419 RESID 16 (A): N 123.491 123.491 122.572 0.919 RESID 16 (A): HA 4.284 4.284 4.201 0.083 RESID 16 (A): CA 52.500 52.500 52.374 0.126 RESID 16 (A): CB 19.200 19.200 18.524 0.676 RESID 16 (A): H 8.033 8.033 8.176 -0.143 RESID 17 (L): N 120.066 120.066 122.889 -2.823 RESID 17 (L): HA 4.334 4.334 4.440 -0.106 RESID 17 (L): CA 54.900 54.900 55.655 -0.755 RESID 17 (L): CB 42.300 42.300 42.571 -0.271 RESID 17 (L): H 7.901 7.901 8.192 -0.291 RESID 18 (K): N 122.658 122.658 120.450 2.208 RESID 18 (K): HA 4.280 4.280 4.696 -0.415 RESID 18 (K): CA 54.000 54.000 54.195 -0.195 RESID 18 (K): CB 32.637 32.637 32.558 0.079 RESID 18 (K): H 8.081 8.081 7.824 0.257 RESID 19 (P): HA 4.427 4.427 4.405 0.022 RESID 19 (P): CA 63.300 63.300 62.569 0.731 RESID 19 (P): CB 31.900 31.900 32.104 -0.204 RESID 20 (D): N 119.912 119.912 118.972 0.940 RESID 20 (D): HA 4.571 4.571 4.712 -0.141 RESID 20 (D): CA 54.500 54.500 53.743 0.757 RESID 20 (D): CB 40.900 40.900 41.426 -0.526 RESID 20 (D): H 8.398 8.398 8.276 0.122 RESID 21 (S): N 115.552 115.552 116.395 -0.843 RESID 21 (S): HA 4.513 4.513 4.353 0.160 RESID 21 (S): CA 58.726 58.726 59.005 -0.279 RESID 21 (S): CB 63.709 63.709 64.266 -0.557 RESID 21 (S): H 8.113 8.113 8.132 -0.019 RESID 22 (Q): N 119.920 119.920 122.644 -2.724 RESID 22 (Q): HA 4.280 4.280 4.137 0.143 RESID 22 (Q): H 8.224 8.224 8.220 0.004 RESID 23 (K): N 121.734 121.734 121.051 0.683 RESID 23 (K): HA 4.280 4.280 4.010 0.270 RESID 23 (K): CA 56.173 56.173 57.529 -1.356 RESID 23 (K): CB 30.593 30.593 32.609 -2.016 RESID 23 (K): H 8.415 8.415 8.620 -0.204 RESID 24 (S): N 126.408 126.408 114.696 11.712 RESID 24 (S): HA 4.510 4.510 4.325 0.185 RESID 24 (S): CA 57.341 57.341 57.764 -0.423 RESID 24 (S): CB 63.800 63.800 63.084 0.716 RESID 24 (S): H 7.595 7.595 8.420 -0.825 RESID 25 (Y): N 120.790 120.790 117.841 2.949 RESID 25 (Y): HA 4.456 4.456 4.180 0.276 RESID 25 (Y): CA 59.736 59.736 58.324 1.412 RESID 25 (Y): CB 38.069 38.069 37.453 0.616 RESID 25 (Y): H 8.370 8.370 7.808 0.562 RESID 26 (A): N 122.684 122.684 126.369 -3.685 RESID 26 (A): HA 4.164 4.164 4.364 -0.200 RESID 26 (A): CA 54.000 54.000 51.684 2.316 RESID 26 (A): CB 18.900 18.900 20.663 -1.763 RESID 26 (A): H 8.405 8.405 8.167 0.238 RESID 27 (E): N 118.504 118.504 124.025 -5.521 RESID 27 (E): HA 4.116 4.116 4.531 -0.415 RESID 27 (E): CA 58.000 58.000 56.054 1.946 RESID 27 (E): CB 30.000 30.000 30.370 -0.370 RESID 27 (E): H 7.988 7.988 8.564 -0.576 RESID 28 (Q): N 119.735 119.735 123.384 -3.649 RESID 28 (Q): HA 4.224 4.224 4.455 -0.231 RESID 28 (Q): CA 57.600 57.600 55.432 2.167 RESID 28 (Q): CB 29.400 29.400 29.469 -0.069 RESID 28 (Q): H 8.282 8.282 8.367 -0.085 RESID 29 (G): N 108.734 108.734 108.699 0.035 RESID 29 (G): CA 46.400 46.400 45.372 1.028 RESID 29 (G): H 8.645 8.645 8.434 0.211 RESID 30 (K): N 120.800 120.800 121.104 -0.304 RESID 30 (K): HA 4.280 4.280 4.036 0.244 RESID 30 (K): CA 57.992 57.992 57.085 0.907 RESID 30 (K): CB 29.800 29.800 31.336 -1.536 RESID 30 (K): H 8.140 8.140 8.403 -0.263 RESID 31 (E): N 119.994 119.994 121.316 -1.322 RESID 31 (E): HA 4.260 4.260 4.472 -0.212 RESID 31 (E): CA 59.400 59.400 55.910 3.490 RESID 31 (E): CB 32.521 32.521 32.488 0.033 RESID 31 (E): H 8.039 8.039 8.272 -0.233 RESID 32 (Y): N 119.254 119.254 124.234 -4.980 RESID 32 (Y): HA 4.630 4.630 4.838 -0.208 RESID 32 (Y): CA 58.020 58.020 58.100 -0.080 RESID 32 (Y): CB 39.160 39.160 38.777 0.383 RESID 32 (Y): H 7.994 7.994 8.841 -0.847 RESID 33 (I): N 121.600 121.600 120.972 0.628 RESID 33 (I): HA 4.024 4.024 4.283 -0.259 RESID 33 (I): CA 62.100 62.100 60.858 1.242 RESID 33 (I): CB 38.300 38.300 38.823 -0.523 RESID 33 (I): H 8.260 8.260 7.826 0.434 RESID 34 (T): N 115.849 115.849 115.422 0.427 RESID 34 (T): HA 4.480 4.480 3.956 0.524 RESID 34 (T): CA 63.600 63.600 62.491 1.109 RESID 34 (T): CB 69.300 69.300 69.104 0.196 RESID 34 (T): H 8.082 8.082 8.233 -0.151 RESID 35 (D): N 122.190 122.190 118.642 3.548 RESID 35 (D): HA 4.554 4.554 4.407 0.147 RESID 35 (D): CA 55.400 55.400 55.257 0.143 RESID 35 (D): CB 41.500 41.500 41.545 -0.045 RESID 35 (D): H 8.102 8.102 8.053 0.049 RESID 36 (K): N 119.451 119.451 119.803 -0.352 RESID 36 (K): HA 4.210 4.210 4.498 -0.288 RESID 36 (K): CA 56.500 56.500 55.737 0.763 RESID 36 (K): CB 32.500 32.500 34.407 -1.907 RESID 36 (K): H 7.983 7.983 8.203 -0.220 RESID 37 (A): N 123.038 123.038 124.011 -0.973 RESID 37 (A): HA 4.181 4.181 4.502 -0.321 RESID 37 (A): CA 53.600 53.600 51.916 1.684 RESID 37 (A): CB 18.800 18.800 20.096 -1.296 RESID 37 (A): H 8.241 8.241 8.255 -0.014 RESID 38 (D): N 118.323 118.323 121.604 -3.281 RESID 38 (D): HA 4.504 4.504 4.765 -0.261 RESID 38 (D): CA 55.100 55.100 54.928 0.172 RESID 38 (D): CB 41.000 41.000 41.099 -0.098 RESID 38 (D): H 8.144 8.144 8.396 -0.252 RESID 39 (K): N 120.011 120.011 122.646 -2.635 RESID 39 (K): HA 4.275 4.275 4.474 -0.199 RESID 39 (K): CA 56.900 56.900 56.583 0.317 RESID 39 (K): CB 32.754 32.754 33.242 -0.488 RESID 39 (K): H 7.960 7.960 8.229 -0.269 RESID 40 (V): N 119.113 119.113 120.479 -1.366 RESID 40 (V): HA 4.044 4.044 4.230 -0.186 RESID 40 (V): CA 62.900 62.900 62.674 0.226 RESID 40 (V): CB 32.500 32.500 31.884 0.616 RESID 40 (V): H 7.948 7.948 8.407 -0.459 RESID 41 (A): N 125.220 125.220 124.233 0.987 RESID 41 (A): HA 4.294 4.294 4.232 0.062 RESID 41 (A): CA 52.900 52.900 52.180 0.720 RESID 41 (A): CB 19.100 19.100 18.302 0.798 RESID 41 (A): H 8.168 8.168 8.115 0.053 RESID 42 (G): N 107.007 107.007 109.210 -2.203 RESID 42 (G): CA 45.400 45.400 45.220 0.180 RESID 42 (G): H 8.130 8.130 8.422 -0.292 RESID 43 (K): N 122.310 122.310 118.933 3.377 RESID 43 (K): HA 4.371 4.371 4.559 -0.188 RESID 43 (K): CA 56.000 56.000 56.244 -0.244 RESID 43 (K): CB 33.000 33.000 34.448 -1.448 RESID 43 (K): H 8.253 8.253 8.380 -0.127 RESID 44 (V): N 120.734 120.734 119.435 1.299 RESID 44 (V): HA 4.140 4.140 4.314 -0.174 RESID 44 (V): CA 62.000 62.000 63.013 -1.013 RESID 44 (V): CB 32.700 32.700 32.494 0.206 RESID 44 (V): H 8.026 8.026 7.819 0.207 RESID 45 (Q): N 124.893 124.893 120.096 4.797 RESID 45 (Q): HA 4.280 4.280 4.153 0.127 RESID 45 (Q): CA 53.400 53.400 55.699 -2.299 RESID 45 (Q): CB 29.000 29.000 27.855 1.145 RESID 45 (Q): H 8.385 8.385 8.383 0.002 RESID 46 (P): HA 4.171 4.171 4.291 -0.120 RESID 46 (P): CA 61.800 61.800 63.831 -2.031 RESID 46 (P): CB 32.929 32.929 32.060 0.869 RESID 47 (E): N 123.526 123.526 119.024 4.502 RESID 47 (E): HA 4.260 4.260 4.220 0.040 RESID 47 (E): CA 56.200 56.200 56.369 -0.169 RESID 47 (E): CB 30.700 30.700 29.388 1.312 RESID 47 (E): H 8.039 8.039 8.305 -0.266 RESID 48 (D): N 122.131 122.131 121.758 0.373 RESID 48 (D): HA 4.598 4.598 4.456 0.142 RESID 48 (D): CA 56.330 56.330 54.642 1.688 RESID 48 (D): CB 30.700 30.700 40.842 -10.142 RESID 48 (D): H 8.402 8.402 8.685 -0.283 RESID 49 (N): N 121.154 121.154 114.846 6.308 RESID 49 (N): HA 4.700 4.700 4.367 0.333 RESID 49 (N): CA 51.600 51.600 54.319 -2.719 RESID 49 (N): CB 41.573 41.573 39.106 2.467 RESID 49 (N): H 8.338 8.338 8.023 0.315 RESID 50 (K): N 120.660 120.660 120.973 -0.313 RESID 50 (K): HA 4.299 4.299 4.538 -0.239 RESID 50 (K): H 8.247 8.247 8.503 -0.256 RESID 51 (G): N 108.915 108.915 108.415 0.500 RESID 51 (G): CA 45.400 45.400 44.758 0.642 RESID 51 (G): H 8.320 8.320 8.400 -0.080 RESID 52 (V): N 118.906 118.906 120.440 -1.534 RESID 52 (V): HA 4.046 4.046 4.300 -0.254 RESID 52 (V): CA 62.400 62.400 61.779 0.621 RESID 52 (V): CB 32.500 32.500 33.286 -0.786 RESID 52 (V): H 7.836 7.836 8.003 -0.167 RESID 53 (F): N 123.002 123.002 124.425 -1.423 RESID 53 (F): HA 4.648 4.648 4.928 -0.280 RESID 53 (F): CA 57.600 57.600 57.542 0.058 RESID 53 (F): CB 39.400 39.400 40.667 -1.267 RESID 53 (F): H 8.284 8.284 7.741 0.543 RESID 54 (Q): N 122.278 122.278 120.319 1.959 RESID 54 (Q): HA 4.313 4.313 5.036 -0.723 RESID 54 (Q): CA 55.800 55.800 55.684 0.116 RESID 54 (Q): CB 29.500 29.500 31.708 -2.208 RESID 54 (Q): H 8.223 8.223 9.510 -1.287 RESID 55 (G): N 109.285 109.285 108.307 0.978 RESID 55 (G): CA 45.200 45.200 45.354 -0.154 RESID 55 (G): H 7.900 7.900 8.558 -0.658 RESID 56 (V): H 7.898 7.898 8.117 -0.219 RESID 57 (H): N 120.411 120.411 123.308 -2.897 RESID 57 (H): HA 4.249 4.249 4.881 -0.632 RESID 57 (H): H 8.529 8.529 8.410 0.119 RESID 58 (D): N 120.960 120.960 122.359 -1.399 RESID 58 (D): HA 4.610 4.610 4.801 -0.191 RESID 58 (D): H 8.234 8.234 8.101 0.134 RESID 59 (S): N 116.391 116.391 114.521 1.870 RESID 59 (S): HA 4.398 4.398 4.580 -0.182 RESID 59 (S): CA 58.500 58.500 57.735 0.765 RESID 59 (S): CB 63.700 63.700 64.775 -1.075 RESID 59 (S): H 8.248 8.248 8.207 0.041 RESID 60 (A): N 125.620 125.620 124.999 0.621 RESID 60 (A): HA 4.308 4.308 4.680 -0.372 RESID 60 (A): CA 52.800 52.800 51.868 0.931 RESID 60 (A): CB 19.161 19.161 19.430 -0.269 RESID 60 (A): H 8.290 8.290 8.641 -0.351 RESID 61 (E): N 119.550 119.550 122.368 -2.818 RESID 61 (E): HA 4.251 4.251 4.316 -0.065 RESID 61 (E): CA 56.600 56.600 56.560 0.040 RESID 61 (E): CB 30.100 30.100 30.364 -0.264 RESID 61 (E): H 8.206 8.206 8.832 -0.626 RESID 62 (K): N 122.003 122.003 120.785 1.218 RESID 62 (K): HA 4.300 4.300 4.226 0.074 RESID 62 (K): CA 56.800 56.800 56.703 0.097 RESID 62 (K): CB 32.900 32.900 32.949 -0.049 RESID 62 (K): H 8.157 8.157 7.990 0.167 RESID 63 (G): N 109.728 109.728 109.849 -0.121 RESID 63 (G): CA 45.300 45.300 45.766 -0.466 RESID 63 (G): H 8.371 8.371 8.537 -0.166 RESID 64 (K): N 120.537 120.537 118.056 2.481 RESID 64 (K): HA 4.340 4.340 4.508 -0.168 RESID 64 (K): CA 56.200 56.200 56.507 -0.307 RESID 64 (K): CB 33.000 33.000 34.133 -1.133 RESID 64 (K): H 8.078 8.078 8.482 -0.404 RESID 65 (D): N 120.981 120.981 117.354 3.627 RESID 65 (D): HA 4.590 4.590 4.723 -0.133 RESID 65 (D): CA 54.300 54.300 53.632 0.668 RESID 65 (D): CB 41.200 41.200 42.023 -0.823 RESID 65 (D): H 8.336 8.336 8.131 0.205 RESID 66 (N): N 119.056 119.056 117.807 1.249 RESID 66 (N): HA 4.691 4.691 4.750 -0.059 RESID 66 (N): CA 53.200 53.200 53.439 -0.239 RESID 66 (N): CB 39.000 39.000 39.301 -0.301 RESID 66 (N): H 8.280 8.280 8.704 -0.424 RESID 67 (A): N 124.164 124.164 123.314 0.850 RESID 67 (A): HA 4.313 4.313 4.148 0.165 RESID 67 (A): CA 52.724 52.724 52.686 0.038 RESID 67 (A): CB 19.171 19.171 17.728 1.443 RESID 67 (A): H 8.248 8.248 8.294 -0.046 RESID 68 (E): N 119.599 119.599 120.394 -0.795 RESID 68 (E): HA 4.282 4.282 4.402 -0.120 RESID 68 (E): CA 56.812 56.812 56.050 0.762 RESID 68 (E): CB 30.126 30.126 31.532 -1.407 RESID 68 (E): H 8.295 8.295 8.395 -0.100 RESID 69 (G): N 109.616 109.616 111.436 -1.820 RESID 69 (G): CA 45.440 45.440 44.648 0.792 RESID 69 (G): H 8.348 8.348 8.447 -0.099 RESID 70 (Q): N 119.476 119.476 116.623 2.853 RESID 70 (Q): HA 4.388 4.388 4.433 -0.045 RESID 70 (Q): CA 55.860 55.860 55.222 0.638 RESID 70 (Q): CB 29.500 29.500 31.064 -1.564 RESID 70 (Q): H 8.200 8.200 8.564 -0.364 RESID 71 (G): N 109.928 109.928 107.906 2.022 RESID 71 (G): CA 45.360 45.360 44.863 0.497 RESID 71 (G): H 8.438 8.438 8.382 0.056 RESID 72 (E): N 120.438 120.438 121.815 -1.377 RESID 72 (E): HA 4.398 4.398 3.908 0.490 RESID 72 (E): CA 56.400 56.400 56.546 -0.146 RESID 72 (E): CB 30.700 30.700 29.906 0.794 RESID 72 (E): H 8.296 8.296 8.540 -0.244 RESID 73 (S): N 117.699 117.699 117.200 0.499 RESID 73 (S): HA 4.601 4.601 4.035 0.566 RESID 73 (S): CA 58.011 58.011 60.478 -2.467 RESID 73 (S): CB 64.816 64.816 62.394 2.422 RESID 73 (S): H 8.666 8.666 8.618 0.048 RESID 74 (L): N 125.422 125.422 122.405 3.017 RESID 74 (L): HA 4.241 4.241 4.220 0.021 RESID 74 (L): CA 57.723 57.723 56.982 0.741 RESID 74 (L): CB 42.155 42.155 40.993 1.162 RESID 74 (L): H 8.899 8.899 8.275 0.624 RESID 75 (A): N 120.685 120.685 121.638 -0.953 RESID 75 (A): HA 4.021 4.021 3.977 0.044 RESID 75 (A): CA 54.800 54.800 55.424 -0.624 RESID 75 (A): CB 18.600 18.600 17.957 0.643 RESID 75 (A): H 8.389 8.389 8.241 0.148 RESID 76 (D): N 117.754 117.754 118.514 -0.760 RESID 76 (D): HA 4.434 4.434 4.331 0.103 RESID 76 (D): CA 56.700 56.700 57.126 -0.426 RESID 76 (D): CB 40.683 40.683 40.624 0.059 RESID 76 (D): H 7.777 7.777 7.806 -0.029 RESID 77 (Q): N 119.402 119.402 118.686 0.716 RESID 77 (Q): HA 4.221 4.221 3.993 0.228 RESID 77 (Q): CA 57.844 57.844 58.602 -0.758 RESID 77 (Q): CB 29.602 29.602 28.538 1.064 RESID 77 (Q): H 8.038 8.038 8.030 0.008 RESID 78 (A): N 121.376 121.376 122.511 -1.135 RESID 78 (A): HA 4.171 4.171 4.143 0.028 RESID 78 (A): CA 54.550 54.550 54.771 -0.221 RESID 78 (A): CB 18.854 18.854 18.247 0.607 RESID 78 (A): H 8.427 8.427 7.809 0.618 RESID 79 (R): N 117.905 117.905 119.109 -1.204 RESID 79 (R): HA 4.018 4.018 4.055 -0.037 RESID 79 (R): CA 59.293 59.293 58.792 0.501 RESID 79 (R): CB 30.159 30.159 29.663 0.496 RESID 79 (R): H 8.031 8.031 8.049 -0.018 RESID 80 (D): N 120.290 120.290 119.610 0.680 RESID 80 (D): HA 4.561 4.561 4.456 0.105 RESID 80 (D): CA 56.276 56.276 57.744 -1.468 RESID 80 (D): CB 40.500 40.500 41.149 -0.649 RESID 80 (D): H 8.126 8.126 8.040 0.086 RESID 81 (Y): N 120.191 120.191 120.660 -0.469 RESID 81 (Y): HA 4.340 4.340 4.304 0.036 RESID 81 (Y): CA 61.119 61.119 60.565 0.554 RESID 81 (Y): CB 38.500 38.500 38.642 -0.142 RESID 81 (Y): H 8.250 8.250 7.656 0.594 RESID 82 (M): N 117.996 117.996 118.852 -0.856 RESID 82 (M): HA 4.222 4.222 3.967 0.255 RESID 82 (M): CA 58.618 58.618 59.753 -1.135 RESID 82 (M): CB 32.875 32.875 32.271 0.604 RESID 82 (M): H 8.354 8.354 8.465 -0.111 RESID 83 (G): N 106.902 106.902 104.647 2.255 RESID 83 (G): CA 47.200 47.200 47.195 0.005 RESID 83 (G): H 8.365 8.365 7.812 0.553 RESID 84 (A): N 124.830 124.830 123.270 1.560 RESID 84 (A): HA 4.318 4.318 4.273 0.045 RESID 84 (A): CA 54.278 54.278 53.852 0.425 RESID 84 (A): CB 18.569 18.569 18.184 0.385 RESID 84 (A): H 7.950 7.950 7.262 0.688 RESID 85 (A): N 120.542 120.542 121.136 -0.594 RESID 85 (A): HA 4.037 4.037 3.910 0.127 RESID 85 (A): CA 54.979 54.979 54.889 0.090 RESID 85 (A): CB 18.500 18.500 18.190 0.310 RESID 85 (A): H 8.274 8.274 8.051 0.223 RESID 86 (K): N 116.920 116.920 118.894 -1.974 RESID 86 (K): HA 3.887 3.887 4.016 -0.129 RESID 86 (K): CA 60.060 60.060 58.719 1.341 RESID 86 (K): CB 32.300 32.300 31.678 0.622 RESID 86 (K): H 8.265 8.265 7.611 0.654 RESID 87 (S): N 113.664 113.664 115.346 -1.682 RESID 87 (S): HA 4.312 4.312 4.124 0.188 RESID 87 (S): CA 61.330 61.330 61.360 -0.030 RESID 87 (S): CB 62.900 62.900 62.930 -0.030 RESID 87 (S): H 7.926 7.926 7.702 0.224 RESID 88 (K): N 120.310 120.310 121.470 -1.160 RESID 88 (K): HA 4.386 4.386 4.068 0.318 RESID 88 (K): CA 57.344 57.344 59.061 -1.717 RESID 88 (K): CB 31.800 31.800 32.293 -0.493 RESID 88 (K): H 7.859 7.859 7.693 0.166 RESID 89 (L): N 119.648 119.648 121.638 -1.990 RESID 89 (L): HA 4.101 4.101 3.950 0.151 RESID 89 (L): CA 58.067 58.067 57.735 0.332 RESID 89 (L): CB 41.500 41.500 40.914 0.586 RESID 89 (L): H 8.158 8.158 7.790 0.368 RESID 90 (N): N 117.422 117.422 117.089 0.333 RESID 90 (N): HA 4.398 4.398 4.345 0.053 RESID 90 (N): CA 57.059 57.059 56.832 0.227 RESID 90 (N): CB 38.500 38.500 38.274 0.226 RESID 90 (N): H 8.240 8.240 7.887 0.353 RESID 91 (D): N 119.945 119.945 119.245 0.700 RESID 91 (D): HA 4.441 4.441 4.444 -0.003 RESID 91 (D): CA 57.344 57.344 57.460 -0.116 RESID 91 (D): CB 40.300 40.300 40.758 -0.458 RESID 91 (D): H 8.111 8.111 7.537 0.574 RESID 92 (A): N 123.226 123.226 122.630 0.596 RESID 92 (A): HA 4.174 4.174 4.164 0.010 RESID 92 (A): CA 55.373 55.373 54.882 0.491 RESID 92 (A): CB 18.300 18.300 18.429 -0.129 RESID 92 (A): H 8.240 8.240 7.476 0.764 RESID 93 (V): N 117.940 117.940 119.233 -1.293 RESID 93 (V): HA 3.599 3.599 3.603 -0.004 RESID 93 (V): CA 66.893 66.893 66.570 0.323 RESID 93 (V): CB 31.613 31.613 30.789 0.824 RESID 93 (V): H 8.410 8.410 8.182 0.228 RESID 94 (E): N 120.610 120.610 119.559 1.051 RESID 94 (E): HA 4.050 4.050 3.964 0.086 RESID 94 (E): CA 59.600 59.600 59.533 0.067 RESID 94 (E): CB 29.600 29.600 29.410 0.190 RESID 94 (E): H 8.289 8.289 7.946 0.343 RESID 95 (Y): N 120.241 120.241 118.675 1.566 RESID 95 (Y): HA 4.270 4.270 4.237 0.033 RESID 95 (Y): CA 61.300 61.300 61.213 0.087 RESID 95 (Y): CB 38.700 38.700 38.839 -0.139 RESID 95 (Y): H 8.186 8.186 7.410 0.776 RESID 96 (V): N 116.942 116.942 119.203 -2.261 RESID 96 (V): HA 3.546 3.546 3.565 -0.019 RESID 96 (V): CA 66.070 66.070 66.372 -0.302 RESID 96 (V): CB 31.745 31.745 31.740 0.005 RESID 96 (V): H 8.394 8.394 8.313 0.081 RESID 97 (S): N 113.924 113.924 115.243 -1.319 RESID 97 (S): HA 4.145 4.145 4.236 -0.091 RESID 97 (S): CA 61.393 61.393 61.797 -0.404 RESID 97 (S): CB 63.415 63.415 62.734 0.681 RESID 97 (S): H 8.433 8.433 8.673 -0.240 RESID 98 (G): N 107.509 107.509 108.428 -0.919 RESID 98 (G): CA 46.298 46.298 46.229 0.069 RESID 98 (G): H 7.899 7.899 7.622 0.277 RESID 99 (R): N 119.471 119.471 120.872 -1.401 RESID 99 (R): HA 4.268 4.268 4.682 -0.414 RESID 99 (R): CA 56.527 56.527 56.562 -0.035 RESID 99 (R): CB 30.300 30.300 30.168 0.132 RESID 99 (R): H 7.696 7.696 7.755 -0.059 RESID 100 (V): N 117.316 117.316 119.207 -1.891 RESID 100 (V): HA 3.960 3.960 3.702 0.258 RESID 100 (V): CA 63.400 63.400 64.332 -0.932 RESID 100 (V): CB 32.320 32.320 32.013 0.307 RESID 100 (V): H 7.906 7.906 7.271 0.635 RESID 101 (H): N 119.155 119.155 117.648 1.507 RESID 101 (H): HA 4.701 4.701 4.640 0.061 RESID 101 (H): CA 56.200 56.200 55.173 1.027 RESID 101 (H): CB 30.048 30.048 29.761 0.287 RESID 101 (H): H 8.130 8.130 7.428 0.702 RESID 102 (G): N 109.145 109.145 110.628 -1.483 RESID 102 (G): CA 45.333 45.333 44.612 0.721 RESID 102 (G): H 8.086 8.086 8.152 -0.066 RESID 103 (E): N 119.345 119.345 118.603 0.742 RESID 103 (E): HA 4.330 4.330 3.797 0.533 RESID 103 (E): CA 62.300 62.300 57.547 4.753 RESID 103 (E): CB 32.754 32.754 30.368 2.386 RESID 103 (E): H 7.932 7.932 8.519 -0.587 RESID 104 (E): N 122.105 122.105 118.569 3.536 RESID 104 (E): HA 4.272 4.272 3.702 0.570 RESID 104 (E): CA 56.232 56.232 56.904 -0.672 RESID 104 (E): CB 30.500 30.500 29.323 1.177 RESID 104 (E): H 8.325 8.325 8.435 -0.110 RESID 105 (D): N 124.188 124.188 125.492 -1.304 RESID 105 (D): HA 4.610 4.610 4.608 0.002 RESID 105 (D): CA 54.520 54.520 54.017 0.503 RESID 105 (D): CB 40.700 40.700 41.360 -0.660 RESID 105 (D): H 8.077 8.077 8.343 -0.266 RESID 106 (P): HA 4.484 4.484 4.366 0.118 RESID 106 (P): CA 63.824 63.824 63.313 0.511 RESID 106 (P): CB 32.200 32.200 32.269 -0.069 RESID 107 (T): N 111.950 111.950 117.896 -5.946 RESID 107 (T): HA 4.273 4.273 4.365 -0.092 RESID 107 (T): CA 62.700 62.700 61.737 0.963 RESID 107 (T): CB 69.400 69.400 69.870 -0.470 RESID 107 (T): H 8.339 8.339 8.245 0.094 RESID 108 (K): N 123.349 123.349 124.400 -1.051 RESID 108 (K): HA 4.357 4.357 4.092 0.265 RESID 108 (K): CA 56.000 56.000 57.371 -1.371 RESID 108 (K): CB 32.800 32.800 32.438 0.362 RESID 108 (K): H 7.727 7.727 8.746 -1.019 N HA C CA CB H RESID 4 (A): 1.599 -0.133 ----- 0.693 -0.952 0.011 RESID 5 (G): 1.155 ----- ----- 0.604 ----- 0.127 RESID 6 (R): 0.047 0.078 ----- ----- ----- -0.153 RESID 7 (K): 0.465 -0.197 ----- -0.264 -0.492 -0.448 RESID 8 (G): ----- ----- ----- ----- ----- 0.058 RESID 9 (F): -1.028 -0.179 ----- -2.520 0.016 -0.770 RESID 10 (G): 14.713 ----- ----- 1.128 ----- -0.194 RESID 11 (E): 1.897 0.261 ----- -0.478 1.443 -0.393 RESID 12 (K): 3.455 -0.056 ----- 0.235 -0.643 -0.316 RESID 13 (A): 2.507 -0.199 ----- 0.883 -0.348 0.298 RESID 14 (S): -0.479 -0.553 ----- 1.297 -2.317 0.219 RESID 15 (E): 2.619 -0.082 ----- -8.164 0.120 -0.419 RESID 16 (A): 0.919 0.083 ----- 0.126 0.676 -0.143 RESID 17 (L): -2.823 -0.106 ----- -0.755 -0.271 -0.291 RESID 18 (K): 2.208 -0.415 ----- -0.195 0.079 0.257 RESID 19 (P): ----- 0.022 ----- 0.731 -0.204 ----- RESID 20 (D): 0.940 -0.141 ----- 0.757 -0.526 0.122 RESID 21 (S): -0.843 0.160 ----- -0.279 -0.557 -0.019 RESID 22 (Q): -2.724 0.143 ----- ----- ----- 0.004 RESID 23 (K): 0.683 0.270 ----- -1.356 -2.016 -0.204 RESID 24 (S): 11.712 0.185 ----- -0.423 0.716 -0.825 RESID 25 (Y): 2.949 0.276 ----- 1.412 0.616 0.562 RESID 26 (A): -3.685 -0.200 ----- 2.316 -1.763 0.238 RESID 27 (E): -5.521 -0.415 ----- 1.946 -0.370 -0.576 RESID 28 (Q): -3.649 -0.231 ----- 2.167 -0.069 -0.085 RESID 29 (G): 0.035 ----- ----- 1.028 ----- 0.211 RESID 30 (K): -0.304 0.244 ----- 0.907 -1.536 -0.263 RESID 31 (E): -1.322 -0.212 ----- 3.490 0.033 -0.233 RESID 32 (Y): -4.980 -0.208 ----- -0.080 0.383 -0.847 RESID 33 (I): 0.628 -0.259 ----- 1.242 -0.523 0.434 RESID 34 (T): 0.427 0.524 ----- 1.109 0.196 -0.151 RESID 35 (D): 3.548 0.147 ----- 0.143 -0.045 0.049 RESID 36 (K): -0.352 -0.288 ----- 0.763 -1.907 -0.220 RESID 37 (A): -0.973 -0.321 ----- 1.684 -1.296 -0.014 RESID 38 (D): -3.281 -0.261 ----- 0.172 -0.098 -0.252 RESID 39 (K): -2.635 -0.199 ----- 0.317 -0.488 -0.269 RESID 40 (V): -1.366 -0.186 ----- 0.226 0.616 -0.459 RESID 41 (A): 0.987 0.062 ----- 0.720 0.798 0.053 RESID 42 (G): -2.203 ----- ----- 0.180 ----- -0.292 RESID 43 (K): 3.377 -0.188 ----- -0.244 -1.448 -0.127 RESID 44 (V): 1.299 -0.174 ----- -1.013 0.206 0.207 RESID 45 (Q): 4.797 0.127 ----- -2.299 1.145 0.002 RESID 46 (P): ----- -0.120 ----- -2.031 0.869 ----- RESID 47 (E): 4.502 0.040 ----- -0.169 1.312 -0.266 RESID 48 (D): 0.373 0.142 ----- 1.688 -10.142 -0.283 RESID 49 (N): 6.308 0.333 ----- -2.719 2.467 0.315 RESID 50 (K): -0.313 -0.239 ----- ----- ----- -0.256 RESID 51 (G): 0.500 ----- ----- 0.642 ----- -0.080 RESID 52 (V): -1.534 -0.254 ----- 0.621 -0.786 -0.167 RESID 53 (F): -1.423 -0.280 ----- 0.058 -1.267 0.543 RESID 54 (Q): 1.959 -0.723 ----- 0.116 -2.208 -1.287 RESID 55 (G): 0.978 ----- ----- -0.154 ----- -0.658 RESID 56 (V): ----- ----- ----- ----- ----- -0.219 RESID 57 (H): -2.897 -0.632 ----- ----- ----- 0.119 RESID 58 (D): -1.399 -0.191 ----- ----- ----- 0.134 RESID 59 (S): 1.870 -0.182 ----- 0.765 -1.075 0.041 RESID 60 (A): 0.621 -0.372 ----- 0.931 -0.269 -0.351 RESID 61 (E): -2.818 -0.065 ----- 0.040 -0.264 -0.626 RESID 62 (K): 1.218 0.074 ----- 0.097 -0.049 0.167 RESID 63 (G): -0.121 ----- ----- -0.466 ----- -0.166 RESID 64 (K): 2.481 -0.168 ----- -0.307 -1.133 -0.404 RESID 65 (D): 3.627 -0.133 ----- 0.668 -0.823 0.205 RESID 66 (N): 1.249 -0.059 ----- -0.239 -0.301 -0.424 RESID 67 (A): 0.850 0.165 ----- 0.038 1.443 -0.046 RESID 68 (E): -0.795 -0.120 ----- 0.762 -1.407 -0.100 RESID 69 (G): -1.820 ----- ----- 0.792 ----- -0.099 RESID 70 (Q): 2.853 -0.045 ----- 0.638 -1.564 -0.364 RESID 71 (G): 2.022 ----- ----- 0.497 ----- 0.056 RESID 72 (E): -1.377 0.490 ----- -0.146 0.794 -0.244 RESID 73 (S): 0.499 0.566 ----- -2.467 2.422 0.048 RESID 74 (L): 3.017 0.021 ----- 0.741 1.162 0.624 RESID 75 (A): -0.953 0.044 ----- -0.624 0.643 0.148 RESID 76 (D): -0.760 0.103 ----- -0.426 0.059 -0.029 RESID 77 (Q): 0.716 0.228 ----- -0.758 1.064 0.008 RESID 78 (A): -1.135 0.028 ----- -0.221 0.607 0.618 RESID 79 (R): -1.204 -0.037 ----- 0.501 0.496 -0.018 RESID 80 (D): 0.680 0.105 ----- -1.468 -0.649 0.086 RESID 81 (Y): -0.469 0.036 ----- 0.554 -0.142 0.594 RESID 82 (M): -0.856 0.255 ----- -1.135 0.604 -0.111 RESID 83 (G): 2.255 ----- ----- 0.005 ----- 0.553 RESID 84 (A): 1.560 0.045 ----- 0.425 0.385 0.688 RESID 85 (A): -0.594 0.127 ----- 0.090 0.310 0.223 RESID 86 (K): -1.974 -0.129 ----- 1.341 0.622 0.654 RESID 87 (S): -1.682 0.188 ----- -0.030 -0.030 0.224 RESID 88 (K): -1.160 0.318 ----- -1.717 -0.493 0.166 RESID 89 (L): -1.990 0.151 ----- 0.332 0.586 0.368 RESID 90 (N): 0.333 0.053 ----- 0.227 0.226 0.353 RESID 91 (D): 0.700 -0.003 ----- -0.116 -0.458 0.574 RESID 92 (A): 0.596 0.010 ----- 0.491 -0.129 0.764 RESID 93 (V): -1.293 -0.004 ----- 0.323 0.824 0.228 RESID 94 (E): 1.051 0.086 ----- 0.067 0.190 0.343 RESID 95 (Y): 1.566 0.033 ----- 0.087 -0.139 0.776 RESID 96 (V): -2.261 -0.019 ----- -0.302 0.005 0.081 RESID 97 (S): -1.319 -0.091 ----- -0.404 0.681 -0.240 RESID 98 (G): -0.919 ----- ----- 0.069 ----- 0.277 RESID 99 (R): -1.401 -0.414 ----- -0.035 0.132 -0.059 RESID 100 (V): -1.891 0.258 ----- -0.932 0.307 0.635 RESID 101 (H): 1.507 0.061 ----- 1.027 0.287 0.702 RESID 102 (G): -1.483 ----- ----- 0.721 ----- -0.066 RESID 103 (E): 0.742 0.533 ----- 4.753 2.386 -0.587 RESID 104 (E): 3.536 0.570 ----- -0.672 1.177 -0.110 RESID 105 (D): -1.304 0.002 ----- 0.503 -0.660 -0.266 RESID 106 (P): ----- 0.118 ----- 0.511 -0.069 ----- RESID 107 (T): -5.946 -0.092 ----- 0.963 -0.470 0.094 RESID 108 (K): -1.051 0.265 ----- -1.371 0.362 -1.019 DATA CS_STAT_INFO N RMS: 2.869 ppm Count: 100 Average Difference: -0.288 +/- 2.868 ppm DATA CS_STAT_INFO HA RMS: 0.251 ppm Count: 118 Average Difference: -0.002 +/- 0.253 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.395 ppm Count: 98 Average Difference: -0.116 +/- 1.397 ppm DATA CS_STAT_INFO CB RMS: 1.452 ppm Count: 86 Average Difference: 0.150 +/- 1.453 ppm DATA CS_STAT_INFO HN RMS: 0.390 ppm Count: 103 Average Difference: 0.020 +/- 0.392 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 3 (D): HA 4.610 4.610 4.849 -0.239 RESID 3 (D): H 8.330 8.330 8.788 -0.458 RESID 4 (A): N 124.218 124.218 121.435 2.783 RESID 4 (A): HA 4.260 4.260 4.577 -0.317 RESID 4 (A): CA 53.000 53.000 51.913 1.087 RESID 4 (A): CB 18.965 18.965 20.018 -1.053 RESID 4 (A): H 8.180 8.180 7.860 0.320 RESID 5 (G): N 107.349 107.349 107.477 -0.128 RESID 5 (G): CA 45.100 45.100 45.231 -0.131 RESID 5 (G): H 8.344 8.344 8.266 0.078 RESID 6 (R): N 119.351 119.351 119.260 0.091 RESID 6 (R): HA 4.270 4.270 4.201 0.069 RESID 6 (R): H 7.971 7.971 8.240 -0.269 RESID 7 (K): N 122.700 122.700 118.731 3.969 RESID 7 (K): HA 4.280 4.280 4.445 -0.165 RESID 7 (K): CA 56.400 56.400 55.424 0.976 RESID 7 (K): CB 32.900 32.900 33.708 -0.808 RESID 7 (K): H 8.034 8.034 8.361 -0.327 RESID 8 (G): H 8.340 8.340 8.507 -0.167 RESID 9 (F): N 122.017 122.017 119.279 2.738 RESID 9 (F): HA 4.620 4.620 4.798 -0.178 RESID 9 (F): CA 56.000 56.000 57.885 -1.885 RESID 9 (F): CB 39.950 39.950 39.946 0.005 RESID 9 (F): H 8.093 8.093 8.609 -0.516 RESID 10 (G): N 120.389 120.389 108.679 11.710 RESID 10 (G): CA 45.554 45.554 44.647 0.907 RESID 10 (G): H 7.996 7.996 7.911 0.085 RESID 11 (E): N 120.847 120.847 120.217 0.630 RESID 11 (E): HA 4.260 4.260 4.349 -0.089 RESID 11 (E): CA 57.061 57.061 56.736 0.325 RESID 11 (E): CB 30.200 30.200 30.513 -0.313 RESID 11 (E): H 8.168 8.168 8.620 -0.452 RESID 12 (K): N 121.524 121.524 118.826 2.698 RESID 12 (K): HA 4.280 4.280 4.122 0.158 RESID 12 (K): CA 56.552 56.552 56.760 -0.208 RESID 12 (K): CB 32.800 32.800 32.223 0.577 RESID 12 (K): H 8.273 8.273 8.065 0.208 RESID 13 (A): N 124.765 124.765 122.482 2.283 RESID 13 (A): HA 4.260 4.260 4.480 -0.220 RESID 13 (A): CA 53.056 53.056 51.936 1.120 RESID 13 (A): CB 18.900 18.900 20.379 -1.479 RESID 13 (A): H 8.288 8.288 8.153 0.135 RESID 14 (S): N 114.047 114.047 114.039 0.008 RESID 14 (S): HA 4.342 4.342 4.929 -0.587 RESID 14 (S): CA 58.918 58.918 58.207 0.711 RESID 14 (S): CB 63.539 63.539 64.435 -0.896 RESID 14 (S): H 8.145 8.145 8.815 -0.670 RESID 15 (E): N 122.145 122.145 119.576 2.569 RESID 15 (E): HA 4.260 4.260 5.052 -0.792 RESID 15 (E): CA 48.017 48.017 55.672 -7.655 RESID 15 (E): CB 30.341 30.341 32.125 -1.784 RESID 15 (E): H 8.223 8.223 8.864 -0.641 RESID 16 (A): N 123.491 123.491 122.364 1.127 RESID 16 (A): HA 4.284 4.284 4.500 -0.216 RESID 16 (A): CA 52.500 52.500 51.764 0.736 RESID 16 (A): CB 19.200 19.200 19.986 -0.786 RESID 16 (A): H 8.033 8.033 8.174 -0.141 RESID 17 (L): N 120.066 120.066 116.894 3.172 RESID 17 (L): HA 4.334 4.334 5.203 -0.869 RESID 17 (L): CA 54.900 54.900 54.135 0.765 RESID 17 (L): CB 42.300 42.300 43.796 -1.496 RESID 17 (L): H 7.901 7.901 8.792 -0.891 RESID 18 (K): N 122.658 122.658 119.886 2.772 RESID 18 (K): HA 4.280 4.280 4.961 -0.681 RESID 18 (K): CA 54.000 54.000 54.942 -0.942 RESID 18 (K): CB 32.637 32.637 34.376 -1.738 RESID 18 (K): H 8.081 8.081 8.922 -0.841 RESID 19 (P): HA 4.427 4.427 4.586 -0.159 RESID 19 (P): CA 63.300 63.300 63.048 0.252 RESID 19 (P): CB 31.900 31.900 32.416 -0.516 RESID 20 (D): N 119.912 119.912 117.944 1.968 RESID 20 (D): HA 4.571 4.571 5.079 -0.508 RESID 20 (D): CA 54.500 54.500 53.431 1.069 RESID 20 (D): CB 40.900 40.900 43.541 -2.641 RESID 20 (D): H 8.398 8.398 8.655 -0.257 RESID 21 (S): N 115.552 115.552 114.654 0.898 RESID 21 (S): HA 4.513 4.513 4.741 -0.228 RESID 21 (S): CA 58.726 58.726 57.937 0.789 RESID 21 (S): CB 63.709 63.709 65.200 -1.491 RESID 21 (S): H 8.113 8.113 8.319 -0.206 RESID 22 (Q): N 119.920 119.920 120.552 -0.632 RESID 22 (Q): HA 4.280 4.280 4.582 -0.302 RESID 22 (Q): H 8.224 8.224 8.546 -0.322 RESID 23 (K): N 121.734 121.734 119.457 2.277 RESID 23 (K): HA 4.280 4.280 4.476 -0.196 RESID 23 (K): CA 56.173 56.173 55.982 0.191 RESID 23 (K): CB 30.593 30.593 33.709 -3.116 RESID 23 (K): H 8.415 8.415 8.622 -0.207 RESID 24 (S): N 126.408 126.408 114.242 12.166 RESID 24 (S): HA 4.510 4.510 4.317 0.193 RESID 24 (S): CA 57.341 57.341 59.010 -1.669 RESID 24 (S): CB 63.800 63.800 63.193 0.607 RESID 24 (S): H 7.595 7.595 8.188 -0.593 RESID 25 (Y): N 120.790 120.790 121.306 -0.516 RESID 25 (Y): HA 4.456 4.456 4.429 0.027 RESID 25 (Y): CA 59.736 59.736 58.508 1.228 RESID 25 (Y): CB 38.069 38.069 39.646 -1.577 RESID 25 (Y): H 8.370 8.370 8.321 0.049 RESID 26 (A): N 122.684 122.684 126.928 -4.244 RESID 26 (A): HA 4.164 4.164 4.137 0.027 RESID 26 (A): CA 54.000 54.000 52.801 1.199 RESID 26 (A): CB 18.900 18.900 19.014 -0.114 RESID 26 (A): H 8.405 8.405 7.952 0.453 RESID 27 (E): N 118.504 118.504 117.595 0.909 RESID 27 (E): HA 4.116 4.116 4.318 -0.202 RESID 27 (E): CA 58.000 58.000 55.933 2.067 RESID 27 (E): CB 30.000 30.000 29.781 0.219 RESID 27 (E): H 7.988 7.988 8.665 -0.677 RESID 28 (Q): N 119.735 119.735 119.064 0.671 RESID 28 (Q): HA 4.224 4.224 4.080 0.144 RESID 28 (Q): CA 57.600 57.600 56.885 0.715 RESID 28 (Q): CB 29.400 29.400 28.883 0.517 RESID 28 (Q): H 8.282 8.282 8.111 0.171 RESID 29 (G): N 108.734 108.734 107.735 0.999 RESID 29 (G): CA 46.400 46.400 44.461 1.939 RESID 29 (G): H 8.645 8.645 8.111 0.534 RESID 30 (K): N 120.800 120.800 121.477 -0.677 RESID 30 (K): HA 4.280 4.280 4.693 -0.413 RESID 30 (K): CA 57.992 57.992 55.820 2.172 RESID 30 (K): CB 29.800 29.800 33.880 -4.080 RESID 30 (K): H 8.140 8.140 8.399 -0.259 RESID 31 (E): N 119.994 119.994 122.963 -2.969 RESID 31 (E): HA 4.260 4.260 4.372 -0.112 RESID 31 (E): CA 59.400 59.400 56.519 2.881 RESID 31 (E): CB 32.521 32.521 30.460 2.061 RESID 31 (E): H 8.039 8.039 8.925 -0.886 RESID 32 (Y): N 119.254 119.254 118.298 0.956 RESID 32 (Y): HA 4.630 4.630 4.295 0.335 RESID 32 (Y): CA 58.020 58.020 58.727 -0.707 RESID 32 (Y): CB 39.160 39.160 38.507 0.653 RESID 32 (Y): H 7.994 7.994 7.907 0.087 RESID 33 (I): N 121.600 121.600 119.863 1.737 RESID 33 (I): HA 4.024 4.024 4.371 -0.347 RESID 33 (I): CA 62.100 62.100 60.928 1.172 RESID 33 (I): CB 38.300 38.300 39.251 -0.951 RESID 33 (I): H 8.260 8.260 7.957 0.303 RESID 34 (T): N 115.849 115.849 118.034 -2.185 RESID 34 (T): HA 4.480 4.480 4.345 0.135 RESID 34 (T): CA 63.600 63.600 62.149 1.451 RESID 34 (T): CB 69.300 69.300 69.549 -0.249 RESID 34 (T): H 8.082 8.082 8.348 -0.266 RESID 35 (D): N 122.190 122.190 121.415 0.775 RESID 35 (D): HA 4.554 4.554 4.489 0.065 RESID 35 (D): CA 55.400 55.400 54.869 0.531 RESID 35 (D): CB 41.500 41.500 41.622 -0.122 RESID 35 (D): H 8.102 8.102 7.912 0.190 RESID 36 (K): N 119.451 119.451 121.506 -2.055 RESID 36 (K): HA 4.210 4.210 4.404 -0.194 RESID 36 (K): CA 56.500 56.500 56.286 0.214 RESID 36 (K): CB 32.500 32.500 33.139 -0.639 RESID 36 (K): H 7.983 7.983 8.329 -0.346 RESID 37 (A): N 123.038 123.038 127.940 -4.902 RESID 37 (A): HA 4.181 4.181 4.222 -0.041 RESID 37 (A): CA 53.600 53.600 53.351 0.249 RESID 37 (A): CB 18.800 18.800 19.098 -0.298 RESID 37 (A): H 8.241 8.241 8.394 -0.153 RESID 38 (D): N 118.323 118.323 120.221 -1.898 RESID 38 (D): HA 4.504 4.504 4.582 -0.078 RESID 38 (D): CA 55.100 55.100 54.091 1.009 RESID 38 (D): CB 41.000 41.000 41.353 -0.353 RESID 38 (D): H 8.144 8.144 8.199 -0.055 RESID 39 (K): N 120.011 120.011 119.556 0.455 RESID 39 (K): HA 4.275 4.275 4.015 0.260 RESID 39 (K): CA 56.900 56.900 56.786 0.114 RESID 39 (K): CB 32.754 32.754 32.868 -0.114 RESID 39 (K): H 7.960 7.960 8.255 -0.295 RESID 40 (V): N 119.113 119.113 119.589 -0.476 RESID 40 (V): HA 4.044 4.044 4.358 -0.314 RESID 40 (V): CA 62.900 62.900 61.440 1.460 RESID 40 (V): CB 32.500 32.500 32.569 -0.069 RESID 40 (V): H 7.948 7.948 8.164 -0.216 RESID 41 (A): N 125.220 125.220 128.733 -3.513 RESID 41 (A): HA 4.294 4.294 4.672 -0.378 RESID 41 (A): CA 52.900 52.900 51.782 1.118 RESID 41 (A): CB 19.100 19.100 20.170 -1.070 RESID 41 (A): H 8.168 8.168 8.341 -0.173 RESID 42 (G): N 107.007 107.007 110.099 -3.092 RESID 42 (G): CA 45.400 45.400 46.123 -0.723 RESID 42 (G): H 8.130 8.130 8.581 -0.451 RESID 43 (K): N 122.310 122.310 117.797 4.513 RESID 43 (K): HA 4.371 4.371 4.293 0.078 RESID 43 (K): CA 56.000 56.000 56.049 -0.049 RESID 43 (K): CB 33.000 33.000 33.037 -0.037 RESID 43 (K): H 8.253 8.253 7.876 0.377 RESID 44 (V): N 120.734 120.734 121.544 -0.810 RESID 44 (V): HA 4.140 4.140 3.901 0.239 RESID 44 (V): CA 62.000 62.000 63.647 -1.647 RESID 44 (V): CB 32.700 32.700 31.325 1.375 RESID 44 (V): H 8.026 8.026 7.802 0.224 RESID 45 (Q): N 124.893 124.893 119.522 5.371 RESID 45 (Q): HA 4.280 4.280 4.720 -0.440 RESID 45 (Q): CA 53.400 53.400 54.052 -0.652 RESID 45 (Q): CB 29.000 29.000 29.379 -0.379 RESID 45 (Q): H 8.385 8.385 8.110 0.275 RESID 46 (P): HA 4.171 4.171 4.557 -0.386 RESID 46 (P): CA 61.800 61.800 62.386 -0.586 RESID 46 (P): CB 32.929 32.929 32.353 0.576 RESID 47 (E): N 123.526 123.526 121.066 2.460 RESID 47 (E): HA 4.260 4.260 4.284 -0.024 RESID 47 (E): CA 56.200 56.200 56.572 -0.372 RESID 47 (E): CB 30.700 30.700 30.003 0.697 RESID 47 (E): H 8.039 8.039 8.478 -0.439 RESID 48 (D): N 122.131 122.131 124.550 -2.419 RESID 48 (D): HA 4.598 4.598 4.708 -0.110 RESID 48 (D): CA 56.330 56.330 54.073 2.257 RESID 48 (D): CB 30.700 30.700 41.918 -11.218 RESID 48 (D): H 8.402 8.402 8.715 -0.313 RESID 49 (N): N 121.154 121.154 116.607 4.547 RESID 49 (N): HA 4.700 4.700 4.555 0.145 RESID 49 (N): CA 51.600 51.600 53.173 -1.573 RESID 49 (N): CB 41.573 41.573 39.023 2.550 RESID 49 (N): H 8.338 8.338 8.412 -0.074 RESID 50 (K): N 120.660 120.660 120.142 0.518 RESID 50 (K): HA 4.299 4.299 4.078 0.221 RESID 50 (K): H 8.247 8.247 8.198 0.049 RESID 51 (G): N 108.915 108.915 106.541 2.374 RESID 51 (G): CA 45.400 45.400 44.756 0.644 RESID 51 (G): H 8.320 8.320 8.246 0.074 RESID 52 (V): N 118.906 118.906 120.404 -1.498 RESID 52 (V): HA 4.046 4.046 4.435 -0.389 RESID 52 (V): CA 62.400 62.400 61.654 0.746 RESID 52 (V): CB 32.500 32.500 33.474 -0.974 RESID 52 (V): H 7.836 7.836 8.226 -0.390 RESID 53 (F): N 123.002 123.002 126.608 -3.606 RESID 53 (F): HA 4.648 4.648 4.433 0.215 RESID 53 (F): CA 57.600 57.600 58.370 -0.770 RESID 53 (F): CB 39.400 39.400 40.277 -0.877 RESID 53 (F): H 8.284 8.284 8.616 -0.332 RESID 54 (Q): N 122.278 122.278 122.951 -0.673 RESID 54 (Q): HA 4.313 4.313 4.050 0.263 RESID 54 (Q): CA 55.800 55.800 55.967 -0.167 RESID 54 (Q): CB 29.500 29.500 28.808 0.692 RESID 54 (Q): H 8.223 8.223 7.441 0.782 RESID 55 (G): N 109.285 109.285 107.722 1.563 RESID 55 (G): CA 45.200 45.200 44.708 0.492 RESID 55 (G): H 7.900 7.900 8.364 -0.464 RESID 56 (V): H 7.898 7.898 8.203 -0.305 RESID 57 (H): N 120.411 120.411 121.486 -1.075 RESID 57 (H): HA 4.249 4.249 4.737 -0.488 RESID 57 (H): H 8.529 8.529 7.513 1.016 RESID 58 (D): N 120.960 120.960 119.859 1.101 RESID 58 (D): HA 4.610 4.610 4.567 0.043 RESID 58 (D): H 8.234 8.234 8.688 -0.454 RESID 59 (S): N 116.391 116.391 116.404 -0.013 RESID 59 (S): HA 4.398 4.398 4.518 -0.120 RESID 59 (S): CA 58.500 58.500 57.881 0.619 RESID 59 (S): CB 63.700 63.700 64.900 -1.200 RESID 59 (S): H 8.248 8.248 8.266 -0.018 RESID 60 (A): N 125.620 125.620 125.948 -0.328 RESID 60 (A): HA 4.308 4.308 4.147 0.161 RESID 60 (A): CA 52.800 52.800 52.306 0.493 RESID 60 (A): CB 19.161 19.161 18.957 0.203 RESID 60 (A): H 8.290 8.290 8.281 0.009 RESID 61 (E): N 119.550 119.550 121.650 -2.100 RESID 61 (E): HA 4.251 4.251 4.252 -0.001 RESID 61 (E): CA 56.600 56.600 56.382 0.218 RESID 61 (E): CB 30.100 30.100 30.235 -0.135 RESID 61 (E): H 8.206 8.206 8.419 -0.213 RESID 62 (K): N 122.003 122.003 123.108 -1.105 RESID 62 (K): HA 4.300 4.300 4.088 0.212 RESID 62 (K): CA 56.800 56.800 56.389 0.411 RESID 62 (K): CB 32.900 32.900 31.997 0.903 RESID 62 (K): H 8.157 8.157 8.622 -0.465 RESID 63 (G): N 109.728 109.728 109.390 0.338 RESID 63 (G): CA 45.300 45.300 45.420 -0.120 RESID 63 (G): H 8.371 8.371 8.646 -0.275 RESID 64 (K): N 120.537 120.537 121.406 -0.869 RESID 64 (K): HA 4.340 4.340 4.491 -0.151 RESID 64 (K): CA 56.200 56.200 55.954 0.246 RESID 64 (K): CB 33.000 33.000 33.702 -0.702 RESID 64 (K): H 8.078 8.078 7.956 0.122 RESID 65 (D): N 120.981 120.981 122.083 -1.102 RESID 65 (D): HA 4.590 4.590 4.700 -0.110 RESID 65 (D): CA 54.300 54.300 53.807 0.493 RESID 65 (D): CB 41.200 41.200 42.345 -1.145 RESID 65 (D): H 8.336 8.336 8.420 -0.084 RESID 66 (N): N 119.056 119.056 121.057 -2.001 RESID 66 (N): HA 4.691 4.691 4.626 0.065 RESID 66 (N): CA 53.200 53.200 53.017 0.183 RESID 66 (N): CB 39.000 39.000 38.977 0.023 RESID 66 (N): H 8.280 8.280 8.580 -0.300 RESID 67 (A): N 124.164 124.164 123.080 1.084 RESID 67 (A): HA 4.313 4.313 4.162 0.151 RESID 67 (A): CA 52.724 52.724 52.720 0.004 RESID 67 (A): CB 19.171 19.171 17.784 1.387 RESID 67 (A): H 8.248 8.248 7.986 0.262 RESID 68 (E): N 119.599 119.599 119.613 -0.014 RESID 68 (E): HA 4.282 4.282 4.428 -0.145 RESID 68 (E): CA 56.812 56.812 56.312 0.500 RESID 68 (E): CB 30.126 30.126 28.692 1.435 RESID 68 (E): H 8.295 8.295 8.547 -0.252 RESID 69 (G): N 109.616 109.616 111.136 -1.520 RESID 69 (G): CA 45.440 45.440 45.045 0.395 RESID 69 (G): H 8.348 8.348 8.184 0.164 RESID 70 (Q): N 119.476 119.476 120.260 -0.784 RESID 70 (Q): HA 4.388 4.388 4.409 -0.021 RESID 70 (Q): CA 55.860 55.860 57.062 -1.202 RESID 70 (Q): CB 29.500 29.500 29.809 -0.309 RESID 70 (Q): H 8.200 8.200 8.591 -0.391 RESID 71 (G): N 109.928 109.928 108.752 1.176 RESID 71 (G): CA 45.360 45.360 45.646 -0.286 RESID 71 (G): H 8.438 8.438 8.051 0.387 RESID 72 (E): N 120.438 120.438 119.526 0.912 RESID 72 (E): HA 4.398 4.398 4.315 0.083 RESID 72 (E): CA 56.400 56.400 55.795 0.605 RESID 72 (E): CB 30.700 30.700 31.046 -0.345 RESID 72 (E): H 8.296 8.296 8.219 0.077 RESID 73 (S): N 117.699 117.699 116.474 1.225 RESID 73 (S): HA 4.601 4.601 4.248 0.353 RESID 73 (S): CA 58.011 58.011 61.576 -3.565 RESID 73 (S): CB 64.816 64.816 63.091 1.725 RESID 73 (S): H 8.666 8.666 8.576 0.090 RESID 74 (L): N 125.422 125.422 121.586 3.836 RESID 74 (L): HA 4.241 4.241 4.241 0.000 RESID 74 (L): CA 57.723 57.723 56.235 1.488 RESID 74 (L): CB 42.155 42.155 41.012 1.143 RESID 74 (L): H 8.899 8.899 8.333 0.566 RESID 75 (A): N 120.685 120.685 121.177 -0.492 RESID 75 (A): HA 4.021 4.021 3.944 0.077 RESID 75 (A): CA 54.800 54.800 54.860 -0.060 RESID 75 (A): CB 18.600 18.600 18.251 0.349 RESID 75 (A): H 8.389 8.389 8.184 0.205 RESID 76 (D): N 117.754 117.754 118.648 -0.894 RESID 76 (D): HA 4.434 4.434 4.282 0.152 RESID 76 (D): CA 56.700 56.700 58.207 -1.507 RESID 76 (D): CB 40.683 40.683 40.757 -0.074 RESID 76 (D): H 7.777 7.777 7.862 -0.085 RESID 77 (Q): N 119.402 119.402 117.680 1.722 RESID 77 (Q): HA 4.221 4.221 4.067 0.154 RESID 77 (Q): CA 57.844 57.844 58.473 -0.629 RESID 77 (Q): CB 29.602 29.602 28.405 1.197 RESID 77 (Q): H 8.038 8.038 7.925 0.113 RESID 78 (A): N 121.376 121.376 122.577 -1.201 RESID 78 (A): HA 4.171 4.171 4.157 0.014 RESID 78 (A): CA 54.550 54.550 54.651 -0.101 RESID 78 (A): CB 18.854 18.854 18.241 0.612 RESID 78 (A): H 8.427 8.427 7.610 0.817 RESID 79 (R): N 117.905 117.905 119.141 -1.236 RESID 79 (R): HA 4.018 4.018 4.058 -0.040 RESID 79 (R): CA 59.293 59.293 58.797 0.496 RESID 79 (R): CB 30.159 30.159 29.681 0.478 RESID 79 (R): H 8.031 8.031 8.086 -0.055 RESID 80 (D): N 120.290 120.290 119.543 0.747 RESID 80 (D): HA 4.561 4.561 4.453 0.108 RESID 80 (D): CA 56.276 56.276 57.604 -1.328 RESID 80 (D): CB 40.500 40.500 41.091 -0.591 RESID 80 (D): H 8.126 8.126 8.122 0.004 RESID 81 (Y): N 120.191 120.191 120.656 -0.465 RESID 81 (Y): HA 4.340 4.340 4.293 0.047 RESID 81 (Y): CA 61.119 61.119 60.846 0.273 RESID 81 (Y): CB 38.500 38.500 38.728 -0.228 RESID 81 (Y): H 8.250 8.250 7.667 0.583 RESID 82 (M): N 117.996 117.996 118.886 -0.890 RESID 82 (M): HA 4.222 4.222 3.988 0.234 RESID 82 (M): CA 58.618 58.618 59.742 -1.124 RESID 82 (M): CB 32.875 32.875 32.289 0.586 RESID 82 (M): H 8.354 8.354 8.456 -0.102 RESID 83 (G): N 106.902 106.902 104.642 2.260 RESID 83 (G): CA 47.200 47.200 47.202 -0.002 RESID 83 (G): H 8.365 8.365 7.827 0.538 RESID 84 (A): N 124.830 124.830 123.264 1.566 RESID 84 (A): HA 4.318 4.318 4.277 0.041 RESID 84 (A): CA 54.278 54.278 53.857 0.421 RESID 84 (A): CB 18.569 18.569 18.166 0.403 RESID 84 (A): H 7.950 7.950 7.263 0.687 RESID 85 (A): N 120.542 120.542 121.302 -0.760 RESID 85 (A): HA 4.037 4.037 3.936 0.101 RESID 85 (A): CA 54.979 54.979 54.869 0.110 RESID 85 (A): CB 18.500 18.500 18.196 0.304 RESID 85 (A): H 8.274 8.274 8.120 0.154 RESID 86 (K): N 116.920 116.920 119.431 -2.511 RESID 86 (K): HA 3.887 3.887 4.008 -0.121 RESID 86 (K): CA 60.060 60.060 59.563 0.497 RESID 86 (K): CB 32.300 32.300 32.221 0.079 RESID 86 (K): H 8.265 8.265 7.600 0.665 RESID 87 (S): N 113.664 113.664 114.590 -0.926 RESID 87 (S): HA 4.312 4.312 4.127 0.185 RESID 87 (S): CA 61.330 61.330 61.759 -0.429 RESID 87 (S): CB 62.900 62.900 62.929 -0.029 RESID 87 (S): H 7.926 7.926 7.784 0.142 RESID 88 (K): N 120.310 120.310 120.794 -0.484 RESID 88 (K): HA 4.386 4.386 4.062 0.324 RESID 88 (K): CA 57.344 57.344 59.068 -1.724 RESID 88 (K): CB 31.800 31.800 32.351 -0.551 RESID 88 (K): H 7.859 7.859 7.665 0.194 RESID 89 (L): N 119.648 119.648 121.601 -1.953 RESID 89 (L): HA 4.101 4.101 3.982 0.119 RESID 89 (L): CA 58.067 58.067 57.766 0.302 RESID 89 (L): CB 41.500 41.500 40.965 0.535 RESID 89 (L): H 8.158 8.158 7.814 0.344 RESID 90 (N): N 117.422 117.422 117.147 0.275 RESID 90 (N): HA 4.398 4.398 4.356 0.042 RESID 90 (N): CA 57.059 57.059 56.834 0.225 RESID 90 (N): CB 38.500 38.500 38.354 0.146 RESID 90 (N): H 8.240 8.240 7.905 0.335 RESID 91 (D): N 119.945 119.945 119.047 0.898 RESID 91 (D): HA 4.441 4.441 4.443 -0.002 RESID 91 (D): CA 57.344 57.344 57.782 -0.438 RESID 91 (D): CB 40.300 40.300 40.868 -0.568 RESID 91 (D): H 8.111 8.111 7.577 0.534 RESID 92 (A): N 123.226 123.226 122.382 0.844 RESID 92 (A): HA 4.174 4.174 4.204 -0.030 RESID 92 (A): CA 55.373 55.373 54.892 0.481 RESID 92 (A): CB 18.300 18.300 18.443 -0.143 RESID 92 (A): H 8.240 8.240 7.509 0.731 RESID 93 (V): N 117.940 117.940 119.548 -1.608 RESID 93 (V): HA 3.599 3.599 3.584 0.015 RESID 93 (V): CA 66.893 66.893 67.179 -0.286 RESID 93 (V): CB 31.613 31.613 31.394 0.219 RESID 93 (V): H 8.410 8.410 8.133 0.277 RESID 94 (E): N 120.610 120.610 118.929 1.681 RESID 94 (E): HA 4.050 4.050 3.984 0.066 RESID 94 (E): CA 59.600 59.600 59.703 -0.103 RESID 94 (E): CB 29.600 29.600 29.536 0.064 RESID 94 (E): H 8.289 8.289 8.011 0.279 RESID 95 (Y): N 120.241 120.241 118.878 1.363 RESID 95 (Y): HA 4.270 4.270 4.229 0.041 RESID 95 (Y): CA 61.300 61.300 61.774 -0.474 RESID 95 (Y): CB 38.700 38.700 38.911 -0.211 RESID 95 (Y): H 8.186 8.186 7.420 0.766 RESID 96 (V): N 116.942 116.942 118.185 -1.243 RESID 96 (V): HA 3.546 3.546 3.557 -0.011 RESID 96 (V): CA 66.070 66.070 66.646 -0.576 RESID 96 (V): CB 31.745 31.745 31.718 0.027 RESID 96 (V): H 8.394 8.394 8.224 0.170 RESID 97 (S): N 113.924 113.924 115.087 -1.163 RESID 97 (S): HA 4.145 4.145 4.227 -0.082 RESID 97 (S): CA 61.393 61.393 61.156 0.237 RESID 97 (S): CB 63.415 63.415 62.754 0.661 RESID 97 (S): H 8.433 8.433 8.685 -0.252 RESID 98 (G): N 107.509 107.509 109.076 -1.567 RESID 98 (G): CA 46.298 46.298 46.142 0.156 RESID 98 (G): H 7.899 7.899 7.650 0.249 RESID 99 (R): N 119.471 119.471 120.479 -1.008 RESID 99 (R): HA 4.268 4.268 4.276 -0.008 RESID 99 (R): CA 56.527 56.527 56.718 -0.191 RESID 99 (R): CB 30.300 30.300 30.272 0.028 RESID 99 (R): H 7.696 7.696 7.666 0.030 RESID 100 (V): N 117.316 117.316 118.982 -1.666 RESID 100 (V): HA 3.960 3.960 3.805 0.155 RESID 100 (V): CA 63.400 63.400 63.749 -0.349 RESID 100 (V): CB 32.320 32.320 32.215 0.105 RESID 100 (V): H 7.906 7.906 7.446 0.460 RESID 101 (H): N 119.155 119.155 118.620 0.535 RESID 101 (H): HA 4.701 4.701 4.362 0.339 RESID 101 (H): CA 56.200 56.200 56.630 -0.430 RESID 101 (H): CB 30.048 30.048 27.777 2.271 RESID 101 (H): H 8.130 8.130 7.687 0.443 RESID 102 (G): N 109.145 109.145 109.155 -0.010 RESID 102 (G): CA 45.333 45.333 45.013 0.320 RESID 102 (G): H 8.086 8.086 8.129 -0.043 RESID 103 (E): N 119.345 119.345 118.824 0.521 RESID 103 (E): HA 4.330 4.330 4.006 0.324 RESID 103 (E): CA 62.300 62.300 57.404 4.896 RESID 103 (E): CB 32.754 32.754 29.867 2.886 RESID 103 (E): H 7.932 7.932 8.533 -0.601 RESID 104 (E): N 122.105 122.105 121.223 0.882 RESID 104 (E): HA 4.272 4.272 4.535 -0.263 RESID 104 (E): CA 56.232 56.232 56.835 -0.603 RESID 104 (E): CB 30.500 30.500 31.108 -0.608 RESID 104 (E): H 8.325 8.325 8.538 -0.213 RESID 105 (D): N 124.188 124.188 124.744 -0.556 RESID 105 (D): HA 4.610 4.610 4.743 -0.133 RESID 105 (D): CA 54.520 54.520 53.444 1.076 RESID 105 (D): CB 40.700 40.700 41.087 -0.388 RESID 105 (D): H 8.077 8.077 8.307 -0.230 RESID 106 (P): HA 4.484 4.484 4.637 -0.153 RESID 106 (P): CA 63.824 63.824 62.908 0.916 RESID 106 (P): CB 32.200 32.200 32.887 -0.687 RESID 107 (T): N 111.950 111.950 111.639 0.311 RESID 107 (T): HA 4.273 4.273 4.394 -0.121 RESID 107 (T): CA 62.700 62.700 61.258 1.442 RESID 107 (T): CB 69.400 69.400 70.266 -0.867 RESID 107 (T): H 8.339 8.339 7.609 0.730 RESID 108 (K): N 123.349 123.349 121.926 1.423 RESID 108 (K): HA 4.357 4.357 4.019 0.338 RESID 108 (K): CA 56.000 56.000 57.147 -1.147 RESID 108 (K): CB 32.800 32.800 31.502 1.298 RESID 108 (K): H 7.727 7.727 9.031 -1.304 N HA C CA CB H RESID 4 (A): 2.783 -0.317 ----- 1.087 -1.053 0.320 RESID 5 (G): -0.128 ----- ----- -0.131 ----- 0.078 RESID 6 (R): 0.091 0.069 ----- ----- ----- -0.269 RESID 7 (K): 3.969 -0.165 ----- 0.976 -0.808 -0.327 RESID 8 (G): ----- ----- ----- ----- ----- -0.167 RESID 9 (F): 2.738 -0.178 ----- -1.885 0.005 -0.516 RESID 10 (G): 11.710 ----- ----- 0.907 ----- 0.085 RESID 11 (E): 0.630 -0.089 ----- 0.325 -0.313 -0.452 RESID 12 (K): 2.698 0.158 ----- -0.208 0.577 0.208 RESID 13 (A): 2.283 -0.220 ----- 1.120 -1.479 0.135 RESID 14 (S): 0.008 -0.587 ----- 0.711 -0.896 -0.670 RESID 15 (E): 2.569 -0.792 ----- -7.655 -1.784 -0.641 RESID 16 (A): 1.127 -0.216 ----- 0.736 -0.786 -0.141 RESID 17 (L): 3.172 -0.869 ----- 0.765 -1.496 -0.891 RESID 18 (K): 2.772 -0.681 ----- -0.942 -1.738 -0.841 RESID 19 (P): ----- -0.159 ----- 0.252 -0.516 ----- RESID 20 (D): 1.968 -0.508 ----- 1.069 -2.641 -0.257 RESID 21 (S): 0.898 -0.228 ----- 0.789 -1.491 -0.206 RESID 22 (Q): -0.632 -0.302 ----- ----- ----- -0.322 RESID 23 (K): 2.277 -0.196 ----- 0.191 -3.116 -0.207 RESID 24 (S): 12.166 0.193 ----- -1.669 0.607 -0.593 RESID 25 (Y): -0.516 0.027 ----- 1.228 -1.577 0.049 RESID 26 (A): -4.244 0.027 ----- 1.199 -0.114 0.453 RESID 27 (E): 0.909 -0.202 ----- 2.067 0.219 -0.677 RESID 28 (Q): 0.671 0.144 ----- 0.715 0.517 0.171 RESID 29 (G): 0.999 ----- ----- 1.939 ----- 0.534 RESID 30 (K): -0.677 -0.413 ----- 2.172 -4.080 -0.259 RESID 31 (E): -2.969 -0.112 ----- 2.881 2.061 -0.886 RESID 32 (Y): 0.956 0.335 ----- -0.707 0.653 0.087 RESID 33 (I): 1.737 -0.347 ----- 1.172 -0.951 0.303 RESID 34 (T): -2.185 0.135 ----- 1.451 -0.249 -0.266 RESID 35 (D): 0.775 0.065 ----- 0.531 -0.122 0.190 RESID 36 (K): -2.055 -0.194 ----- 0.214 -0.639 -0.346 RESID 37 (A): -4.902 -0.041 ----- 0.249 -0.298 -0.153 RESID 38 (D): -1.898 -0.078 ----- 1.009 -0.353 -0.055 RESID 39 (K): 0.455 0.260 ----- 0.114 -0.114 -0.295 RESID 40 (V): -0.476 -0.314 ----- 1.460 -0.069 -0.216 RESID 41 (A): -3.513 -0.378 ----- 1.118 -1.070 -0.173 RESID 42 (G): -3.092 ----- ----- -0.723 ----- -0.451 RESID 43 (K): 4.513 0.078 ----- -0.049 -0.037 0.377 RESID 44 (V): -0.810 0.239 ----- -1.647 1.375 0.224 RESID 45 (Q): 5.371 -0.440 ----- -0.652 -0.379 0.275 RESID 46 (P): ----- -0.386 ----- -0.586 0.576 ----- RESID 47 (E): 2.460 -0.024 ----- -0.372 0.697 -0.439 RESID 48 (D): -2.419 -0.110 ----- 2.257 -11.218 -0.313 RESID 49 (N): 4.547 0.145 ----- -1.573 2.550 -0.074 RESID 50 (K): 0.518 0.221 ----- ----- ----- 0.049 RESID 51 (G): 2.374 ----- ----- 0.644 ----- 0.074 RESID 52 (V): -1.498 -0.389 ----- 0.746 -0.974 -0.390 RESID 53 (F): -3.606 0.215 ----- -0.770 -0.877 -0.332 RESID 54 (Q): -0.673 0.263 ----- -0.167 0.692 0.782 RESID 55 (G): 1.563 ----- ----- 0.492 ----- -0.464 RESID 56 (V): ----- ----- ----- ----- ----- -0.305 RESID 57 (H): -1.075 -0.488 ----- ----- ----- 1.016 RESID 58 (D): 1.101 0.043 ----- ----- ----- -0.454 RESID 59 (S): -0.013 -0.120 ----- 0.619 -1.200 -0.018 RESID 60 (A): -0.328 0.161 ----- 0.493 0.203 0.009 RESID 61 (E): -2.100 -0.001 ----- 0.218 -0.135 -0.213 RESID 62 (K): -1.105 0.212 ----- 0.411 0.903 -0.465 RESID 63 (G): 0.338 ----- ----- -0.120 ----- -0.275 RESID 64 (K): -0.869 -0.151 ----- 0.246 -0.702 0.122 RESID 65 (D): -1.102 -0.110 ----- 0.493 -1.145 -0.084 RESID 66 (N): -2.001 0.065 ----- 0.183 0.023 -0.300 RESID 67 (A): 1.084 0.151 ----- 0.004 1.387 0.262 RESID 68 (E): -0.014 -0.145 ----- 0.500 1.435 -0.252 RESID 69 (G): -1.520 ----- ----- 0.395 ----- 0.164 RESID 70 (Q): -0.784 -0.021 ----- -1.202 -0.309 -0.391 RESID 71 (G): 1.176 ----- ----- -0.286 ----- 0.387 RESID 72 (E): 0.912 0.083 ----- 0.605 -0.345 0.077 RESID 73 (S): 1.225 0.353 ----- -3.565 1.725 0.090 RESID 74 (L): 3.836 0.000 ----- 1.488 1.143 0.566 RESID 75 (A): -0.492 0.077 ----- -0.060 0.349 0.205 RESID 76 (D): -0.894 0.152 ----- -1.507 -0.074 -0.085 RESID 77 (Q): 1.722 0.154 ----- -0.629 1.197 0.113 RESID 78 (A): -1.201 0.014 ----- -0.101 0.612 0.817 RESID 79 (R): -1.236 -0.040 ----- 0.496 0.478 -0.055 RESID 80 (D): 0.747 0.108 ----- -1.328 -0.591 0.004 RESID 81 (Y): -0.465 0.047 ----- 0.273 -0.228 0.583 RESID 82 (M): -0.890 0.234 ----- -1.124 0.586 -0.102 RESID 83 (G): 2.260 ----- ----- -0.002 ----- 0.538 RESID 84 (A): 1.566 0.041 ----- 0.421 0.403 0.687 RESID 85 (A): -0.760 0.101 ----- 0.110 0.304 0.154 RESID 86 (K): -2.511 -0.121 ----- 0.497 0.079 0.665 RESID 87 (S): -0.926 0.185 ----- -0.429 -0.029 0.142 RESID 88 (K): -0.484 0.324 ----- -1.724 -0.551 0.194 RESID 89 (L): -1.953 0.119 ----- 0.302 0.535 0.344 RESID 90 (N): 0.275 0.042 ----- 0.225 0.146 0.335 RESID 91 (D): 0.898 -0.002 ----- -0.438 -0.568 0.534 RESID 92 (A): 0.844 -0.030 ----- 0.481 -0.143 0.731 RESID 93 (V): -1.608 0.015 ----- -0.286 0.219 0.277 RESID 94 (E): 1.681 0.066 ----- -0.103 0.064 0.279 RESID 95 (Y): 1.363 0.041 ----- -0.474 -0.211 0.766 RESID 96 (V): -1.243 -0.011 ----- -0.576 0.027 0.170 RESID 97 (S): -1.163 -0.082 ----- 0.237 0.661 -0.252 RESID 98 (G): -1.567 ----- ----- 0.156 ----- 0.249 RESID 99 (R): -1.008 -0.008 ----- -0.191 0.028 0.030 RESID 100 (V): -1.666 0.155 ----- -0.349 0.105 0.460 RESID 101 (H): 0.535 0.339 ----- -0.430 2.271 0.443 RESID 102 (G): -0.010 ----- ----- 0.320 ----- -0.043 RESID 103 (E): 0.521 0.324 ----- 4.896 2.886 -0.601 RESID 104 (E): 0.882 -0.263 ----- -0.603 -0.608 -0.213 RESID 105 (D): -0.556 -0.133 ----- 1.076 -0.388 -0.230 RESID 106 (P): ----- -0.153 ----- 0.916 -0.687 ----- RESID 107 (T): 0.311 -0.121 ----- 1.442 -0.867 0.730 RESID 108 (K): 1.423 0.338 ----- -1.147 1.298 -1.304 DATA CS_STAT_INFO N RMS: 2.552 ppm Count: 100 Average Difference: -0.386 +/- 2.535 ppm DATA CS_STAT_INFO HA RMS: 0.255 ppm Count: 118 Average Difference: 0.045 +/- 0.252 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.355 ppm Count: 98 Average Difference: -0.140 +/- 1.355 ppm DATA CS_STAT_INFO CB RMS: 1.643 ppm Count: 86 Average Difference: 0.237 +/- 1.636 ppm DATA CS_STAT_INFO HN RMS: 0.421 ppm Count: 103 Average Difference: 0.018 +/- 0.423 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 3 (D): HA 4.610 4.610 4.929 -0.319 RESID 3 (D): H 8.330 8.330 8.790 -0.460 RESID 4 (A): N 124.218 124.218 122.375 1.843 RESID 4 (A): HA 4.260 4.260 4.538 -0.278 RESID 4 (A): CA 53.000 53.000 51.985 1.015 RESID 4 (A): CB 18.965 18.965 19.979 -1.014 RESID 4 (A): H 8.180 8.180 7.999 0.181 RESID 5 (G): N 107.349 107.349 107.587 -0.238 RESID 5 (G): CA 45.100 45.100 45.190 -0.090 RESID 5 (G): H 8.344 8.344 8.144 0.200 RESID 6 (R): N 119.351 119.351 120.696 -1.345 RESID 6 (R): HA 4.270 4.270 5.073 -0.803 RESID 6 (R): H 7.971 7.971 8.618 -0.647 RESID 7 (K): N 122.700 122.700 120.348 2.352 RESID 7 (K): HA 4.280 4.280 5.069 -0.789 RESID 7 (K): CA 56.400 56.400 56.371 0.029 RESID 7 (K): CB 32.900 32.900 35.173 -2.273 RESID 7 (K): H 8.034 8.034 9.188 -1.154 RESID 8 (G): H 8.340 8.340 9.063 -0.723 RESID 9 (F): N 122.017 122.017 120.280 1.737 RESID 9 (F): HA 4.620 4.620 4.907 -0.287 RESID 9 (F): CA 56.000 56.000 57.435 -1.435 RESID 9 (F): CB 39.950 39.950 39.077 0.873 RESID 9 (F): H 8.093 8.093 8.205 -0.112 RESID 10 (G): N 120.389 120.389 108.781 11.608 RESID 10 (G): CA 45.554 45.554 45.480 0.074 RESID 10 (G): H 7.996 7.996 8.700 -0.704 RESID 11 (E): N 120.847 120.847 120.322 0.525 RESID 11 (E): HA 4.260 4.260 3.966 0.294 RESID 11 (E): CA 57.061 57.061 57.842 -0.781 RESID 11 (E): CB 30.200 30.200 29.439 0.761 RESID 11 (E): H 8.168 8.168 8.660 -0.492 RESID 12 (K): N 121.524 121.524 117.661 3.863 RESID 12 (K): HA 4.280 4.280 4.042 0.238 RESID 12 (K): CA 56.552 56.552 57.374 -0.822 RESID 12 (K): CB 32.800 32.800 32.566 0.234 RESID 12 (K): H 8.273 8.273 8.111 0.162 RESID 13 (A): N 124.765 124.765 123.154 1.611 RESID 13 (A): HA 4.260 4.260 4.609 -0.349 RESID 13 (A): CA 53.056 53.056 51.922 1.134 RESID 13 (A): CB 18.900 18.900 20.628 -1.728 RESID 13 (A): H 8.288 8.288 8.138 0.150 RESID 14 (S): N 114.047 114.047 114.764 -0.717 RESID 14 (S): HA 4.342 4.342 5.074 -0.732 RESID 14 (S): CA 58.918 58.918 57.824 1.094 RESID 14 (S): CB 63.539 63.539 64.913 -1.374 RESID 14 (S): H 8.145 8.145 8.559 -0.414 RESID 15 (E): N 122.145 122.145 121.240 0.905 RESID 15 (E): HA 4.260 4.260 4.517 -0.257 RESID 15 (E): CA 48.017 48.017 56.991 -8.974 RESID 15 (E): CB 30.341 30.341 31.300 -0.959 RESID 15 (E): H 8.223 8.223 8.712 -0.489 RESID 16 (A): N 123.491 123.491 125.862 -2.371 RESID 16 (A): HA 4.284 4.284 4.852 -0.568 RESID 16 (A): CA 52.500 52.500 51.843 0.657 RESID 16 (A): CB 19.200 19.200 20.696 -1.496 RESID 16 (A): H 8.033 8.033 8.215 -0.182 RESID 17 (L): N 120.066 120.066 122.207 -2.141 RESID 17 (L): HA 4.334 4.334 4.789 -0.455 RESID 17 (L): CA 54.900 54.900 55.133 -0.233 RESID 17 (L): CB 42.300 42.300 43.767 -1.467 RESID 17 (L): H 7.901 7.901 8.993 -1.092 RESID 18 (K): N 122.658 122.658 124.508 -1.850 RESID 18 (K): HA 4.280 4.280 4.982 -0.702 RESID 18 (K): CA 54.000 54.000 55.333 -1.333 RESID 18 (K): CB 32.637 32.637 34.584 -1.948 RESID 18 (K): H 8.081 8.081 8.629 -0.548 RESID 19 (P): HA 4.427 4.427 4.520 -0.093 RESID 19 (P): CA 63.300 63.300 63.054 0.246 RESID 19 (P): CB 31.900 31.900 32.320 -0.420 RESID 20 (D): N 119.912 119.912 117.870 2.042 RESID 20 (D): HA 4.571 4.571 4.750 -0.179 RESID 20 (D): CA 54.500 54.500 53.922 0.578 RESID 20 (D): CB 40.900 40.900 41.050 -0.150 RESID 20 (D): H 8.398 8.398 8.512 -0.114 RESID 21 (S): N 115.552 115.552 115.135 0.417 RESID 21 (S): HA 4.513 4.513 4.402 0.111 RESID 21 (S): CA 58.726 58.726 58.676 0.050 RESID 21 (S): CB 63.709 63.709 64.680 -0.971 RESID 21 (S): H 8.113 8.113 7.822 0.291 RESID 22 (Q): N 119.920 119.920 118.568 1.352 RESID 22 (Q): HA 4.280 4.280 3.994 0.286 RESID 22 (Q): H 8.224 8.224 8.392 -0.168 RESID 23 (K): N 121.734 121.734 119.853 1.881 RESID 23 (K): HA 4.280 4.280 3.998 0.282 RESID 23 (K): CA 56.173 56.173 56.757 -0.584 RESID 23 (K): CB 30.593 30.593 30.739 -0.146 RESID 23 (K): H 8.415 8.415 8.242 0.173 RESID 24 (S): N 126.408 126.408 115.809 10.599 RESID 24 (S): HA 4.510 4.510 4.612 -0.102 RESID 24 (S): CA 57.341 57.341 57.908 -0.567 RESID 24 (S): CB 63.800 63.800 64.087 -0.287 RESID 24 (S): H 7.595 7.595 8.087 -0.492 RESID 25 (Y): N 120.790 120.790 121.381 -0.591 RESID 25 (Y): HA 4.456 4.456 4.612 -0.156 RESID 25 (Y): CA 59.736 59.736 59.575 0.161 RESID 25 (Y): CB 38.069 38.069 38.962 -0.893 RESID 25 (Y): H 8.370 8.370 8.839 -0.469 RESID 26 (A): N 122.684 122.684 121.800 0.884 RESID 26 (A): HA 4.164 4.164 4.344 -0.180 RESID 26 (A): CA 54.000 54.000 51.871 2.129 RESID 26 (A): CB 18.900 18.900 19.071 -0.171 RESID 26 (A): H 8.405 8.405 7.959 0.446 RESID 27 (E): N 118.504 118.504 121.175 -2.671 RESID 27 (E): HA 4.116 4.116 4.459 -0.343 RESID 27 (E): CA 58.000 58.000 56.292 1.708 RESID 27 (E): CB 30.000 30.000 29.464 0.536 RESID 27 (E): H 7.988 7.988 8.389 -0.401 RESID 28 (Q): N 119.735 119.735 123.272 -3.537 RESID 28 (Q): HA 4.224 4.224 4.544 -0.320 RESID 28 (Q): CA 57.600 57.600 55.597 2.003 RESID 28 (Q): CB 29.400 29.400 30.700 -1.300 RESID 28 (Q): H 8.282 8.282 8.522 -0.240 RESID 29 (G): N 108.734 108.734 111.036 -2.302 RESID 29 (G): CA 46.400 46.400 44.804 1.596 RESID 29 (G): H 8.645 8.645 8.140 0.505 RESID 30 (K): N 120.800 120.800 118.627 2.173 RESID 30 (K): HA 4.280 4.280 4.701 -0.421 RESID 30 (K): CA 57.992 57.992 55.558 2.434 RESID 30 (K): CB 29.800 29.800 34.471 -4.671 RESID 30 (K): H 8.140 8.140 8.795 -0.655 RESID 31 (E): N 119.994 119.994 118.917 1.077 RESID 31 (E): HA 4.260 4.260 4.561 -0.301 RESID 31 (E): CA 59.400 59.400 55.198 4.202 RESID 31 (E): CB 32.521 32.521 31.136 1.385 RESID 31 (E): H 8.039 8.039 8.528 -0.489 RESID 32 (Y): N 119.254 119.254 119.930 -0.676 RESID 32 (Y): HA 4.630 4.630 4.564 0.066 RESID 32 (Y): CA 58.020 58.020 57.938 0.082 RESID 32 (Y): CB 39.160 39.160 39.321 -0.161 RESID 32 (Y): H 7.994 7.994 8.180 -0.186 RESID 33 (I): N 121.600 121.600 117.940 3.660 RESID 33 (I): HA 4.024 4.024 4.651 -0.627 RESID 33 (I): CA 62.100 62.100 60.678 1.422 RESID 33 (I): CB 38.300 38.300 39.648 -1.348 RESID 33 (I): H 8.260 8.260 8.008 0.252 RESID 34 (T): N 115.849 115.849 113.630 2.219 RESID 34 (T): HA 4.480 4.480 4.041 0.439 RESID 34 (T): CA 63.600 63.600 63.204 0.396 RESID 34 (T): CB 69.300 69.300 69.239 0.061 RESID 34 (T): H 8.082 8.082 8.385 -0.303 RESID 35 (D): N 122.190 122.190 118.432 3.758 RESID 35 (D): HA 4.554 4.554 4.767 -0.213 RESID 35 (D): CA 55.400 55.400 53.376 2.024 RESID 35 (D): CB 41.500 41.500 42.229 -0.729 RESID 35 (D): H 8.102 8.102 8.290 -0.188 RESID 36 (K): N 119.451 119.451 119.965 -0.514 RESID 36 (K): HA 4.210 4.210 5.238 -1.028 RESID 36 (K): CA 56.500 56.500 55.602 0.898 RESID 36 (K): CB 32.500 32.500 34.733 -2.232 RESID 36 (K): H 7.983 7.983 8.481 -0.498 RESID 37 (A): N 123.038 123.038 122.109 0.929 RESID 37 (A): HA 4.181 4.181 4.877 -0.696 RESID 37 (A): CA 53.600 53.600 52.042 1.558 RESID 37 (A): CB 18.800 18.800 20.425 -1.625 RESID 37 (A): H 8.241 8.241 8.931 -0.690 RESID 38 (D): N 118.323 118.323 118.463 -0.140 RESID 38 (D): HA 4.504 4.504 5.212 -0.708 RESID 38 (D): CA 55.100 55.100 53.394 1.706 RESID 38 (D): CB 41.000 41.000 42.130 -1.130 RESID 38 (D): H 8.144 8.144 8.643 -0.499 RESID 39 (K): N 120.011 120.011 119.566 0.445 RESID 39 (K): HA 4.275 4.275 4.981 -0.706 RESID 39 (K): CA 56.900 56.900 55.138 1.762 RESID 39 (K): CB 32.754 32.754 33.849 -1.095 RESID 39 (K): H 7.960 7.960 8.601 -0.641 RESID 40 (V): N 119.113 119.113 119.528 -0.415 RESID 40 (V): HA 4.044 4.044 4.617 -0.573 RESID 40 (V): CA 62.900 62.900 62.156 0.744 RESID 40 (V): CB 32.500 32.500 34.053 -1.554 RESID 40 (V): H 7.948 7.948 8.718 -0.770 RESID 41 (A): N 125.220 125.220 128.570 -3.350 RESID 41 (A): HA 4.294 4.294 4.640 -0.346 RESID 41 (A): CA 52.900 52.900 51.779 1.121 RESID 41 (A): CB 19.100 19.100 21.272 -2.172 RESID 41 (A): H 8.168 8.168 8.584 -0.416 RESID 42 (G): N 107.007 107.007 106.970 0.037 RESID 42 (G): CA 45.400 45.400 44.911 0.489 RESID 42 (G): H 8.130 8.130 8.419 -0.289 RESID 43 (K): N 122.310 122.310 123.719 -1.409 RESID 43 (K): HA 4.371 4.371 4.306 0.065 RESID 43 (K): CA 56.000 56.000 56.248 -0.248 RESID 43 (K): CB 33.000 33.000 32.931 0.069 RESID 43 (K): H 8.253 8.253 8.488 -0.235 RESID 44 (V): N 120.734 120.734 121.826 -1.092 RESID 44 (V): HA 4.140 4.140 4.077 0.063 RESID 44 (V): CA 62.000 62.000 61.856 0.144 RESID 44 (V): CB 32.700 32.700 32.971 -0.271 RESID 44 (V): H 8.026 8.026 7.697 0.329 RESID 45 (Q): N 124.893 124.893 126.989 -2.096 RESID 45 (Q): HA 4.280 4.280 4.738 -0.458 RESID 45 (Q): CA 53.400 53.400 53.008 0.392 RESID 45 (Q): CB 29.000 29.000 27.949 1.051 RESID 45 (Q): H 8.385 8.385 8.434 -0.049 RESID 46 (P): HA 4.171 4.171 4.438 -0.267 RESID 46 (P): CA 61.800 61.800 62.709 -0.909 RESID 46 (P): CB 32.929 32.929 32.455 0.474 RESID 47 (E): N 123.526 123.526 117.272 6.254 RESID 47 (E): HA 4.260 4.260 4.204 0.056 RESID 47 (E): CA 56.200 56.200 57.067 -0.867 RESID 47 (E): CB 30.700 30.700 28.965 1.735 RESID 47 (E): H 8.039 8.039 8.509 -0.470 RESID 48 (D): N 122.131 122.131 121.568 0.563 RESID 48 (D): HA 4.598 4.598 4.713 -0.115 RESID 48 (D): CA 56.330 56.330 53.669 2.662 RESID 48 (D): CB 30.700 30.700 41.350 -10.650 RESID 48 (D): H 8.402 8.402 8.569 -0.167 RESID 49 (N): N 121.154 121.154 118.093 3.061 RESID 49 (N): HA 4.700 4.700 4.894 -0.194 RESID 49 (N): CA 51.600 51.600 52.836 -1.236 RESID 49 (N): CB 41.573 41.573 40.109 1.464 RESID 49 (N): H 8.338 8.338 7.815 0.523 RESID 50 (K): N 120.660 120.660 121.372 -0.712 RESID 50 (K): HA 4.299 4.299 4.501 -0.202 RESID 50 (K): H 8.247 8.247 8.567 -0.320 RESID 51 (G): N 108.915 108.915 109.998 -1.083 RESID 51 (G): CA 45.400 45.400 44.645 0.756 RESID 51 (G): H 8.320 8.320 7.835 0.485 RESID 52 (V): N 118.906 118.906 117.451 1.455 RESID 52 (V): HA 4.046 4.046 4.352 -0.306 RESID 52 (V): CA 62.400 62.400 61.572 0.828 RESID 52 (V): CB 32.500 32.500 31.451 1.049 RESID 52 (V): H 7.836 7.836 8.290 -0.454 RESID 53 (F): N 123.002 123.002 119.359 3.643 RESID 53 (F): HA 4.648 4.648 4.767 -0.119 RESID 53 (F): CA 57.600 57.600 57.743 -0.143 RESID 53 (F): CB 39.400 39.400 39.790 -0.390 RESID 53 (F): H 8.284 8.284 7.702 0.582 RESID 54 (Q): N 122.278 122.278 120.378 1.900 RESID 54 (Q): HA 4.313 4.313 4.458 -0.145 RESID 54 (Q): CA 55.800 55.800 56.161 -0.361 RESID 54 (Q): CB 29.500 29.500 29.381 0.119 RESID 54 (Q): H 8.223 8.223 8.926 -0.703 RESID 55 (G): N 109.285 109.285 109.011 0.274 RESID 55 (G): CA 45.200 45.200 45.034 0.166 RESID 55 (G): H 7.900 7.900 8.019 -0.119 RESID 56 (V): H 7.898 7.898 8.023 -0.125 RESID 57 (H): N 120.411 120.411 116.149 4.262 RESID 57 (H): HA 4.249 4.249 4.858 -0.609 RESID 57 (H): H 8.529 8.529 7.355 1.174 RESID 58 (D): N 120.960 120.960 120.476 0.484 RESID 58 (D): HA 4.610 4.610 4.794 -0.184 RESID 58 (D): H 8.234 8.234 8.720 -0.486 RESID 59 (S): N 116.391 116.391 114.758 1.633 RESID 59 (S): HA 4.398 4.398 4.603 -0.205 RESID 59 (S): CA 58.500 58.500 58.023 0.477 RESID 59 (S): CB 63.700 63.700 64.768 -1.068 RESID 59 (S): H 8.248 8.248 8.153 0.095 RESID 60 (A): N 125.620 125.620 123.743 1.877 RESID 60 (A): HA 4.308 4.308 4.535 -0.227 RESID 60 (A): CA 52.800 52.800 52.583 0.217 RESID 60 (A): CB 19.161 19.161 19.968 -0.807 RESID 60 (A): H 8.290 8.290 8.306 -0.016 RESID 61 (E): N 119.550 119.550 120.046 -0.496 RESID 61 (E): HA 4.251 4.251 4.523 -0.272 RESID 61 (E): CA 56.600 56.600 56.238 0.362 RESID 61 (E): CB 30.100 30.100 32.090 -1.990 RESID 61 (E): H 8.206 8.206 8.072 0.134 RESID 62 (K): N 122.003 122.003 122.986 -0.983 RESID 62 (K): HA 4.300 4.300 4.339 -0.039 RESID 62 (K): CA 56.800 56.800 56.529 0.271 RESID 62 (K): CB 32.900 32.900 33.195 -0.295 RESID 62 (K): H 8.157 8.157 8.770 -0.613 RESID 63 (G): N 109.728 109.728 109.407 0.321 RESID 63 (G): CA 45.300 45.300 44.475 0.825 RESID 63 (G): H 8.371 8.371 7.933 0.438 RESID 64 (K): N 120.537 120.537 121.113 -0.576 RESID 64 (K): HA 4.340 4.340 4.462 -0.122 RESID 64 (K): CA 56.200 56.200 56.417 -0.217 RESID 64 (K): CB 33.000 33.000 33.556 -0.556 RESID 64 (K): H 8.078 8.078 8.446 -0.368 RESID 65 (D): N 120.981 120.981 117.848 3.133 RESID 65 (D): HA 4.590 4.590 4.244 0.346 RESID 65 (D): CA 54.300 54.300 56.276 -1.976 RESID 65 (D): CB 41.200 41.200 40.686 0.514 RESID 65 (D): H 8.336 8.336 8.302 0.034 RESID 66 (N): N 119.056 119.056 119.258 -0.202 RESID 66 (N): HA 4.691 4.691 4.223 0.468 RESID 66 (N): CA 53.200 53.200 54.013 -0.812 RESID 66 (N): CB 39.000 39.000 38.121 0.879 RESID 66 (N): H 8.280 8.280 8.402 -0.122 RESID 67 (A): N 124.164 124.164 127.002 -2.838 RESID 67 (A): HA 4.313 4.313 4.356 -0.043 RESID 67 (A): CA 52.724 52.724 52.079 0.645 RESID 67 (A): CB 19.171 19.171 20.750 -1.579 RESID 67 (A): H 8.248 8.248 8.218 0.030 RESID 68 (E): N 119.599 119.599 116.559 3.040 RESID 68 (E): HA 4.282 4.282 4.032 0.251 RESID 68 (E): CA 56.812 56.812 56.903 -0.091 RESID 68 (E): CB 30.126 30.126 30.048 0.078 RESID 68 (E): H 8.295 8.295 8.649 -0.354 RESID 69 (G): N 109.616 109.616 106.863 2.753 RESID 69 (G): CA 45.440 45.440 44.881 0.559 RESID 69 (G): H 8.348 8.348 8.303 0.045 RESID 70 (Q): N 119.476 119.476 120.001 -0.525 RESID 70 (Q): HA 4.388 4.388 3.903 0.485 RESID 70 (Q): CA 55.860 55.860 57.568 -1.708 RESID 70 (Q): CB 29.500 29.500 27.888 1.612 RESID 70 (Q): H 8.200 8.200 8.636 -0.436 RESID 71 (G): N 109.928 109.928 107.554 2.374 RESID 71 (G): CA 45.360 45.360 44.341 1.019 RESID 71 (G): H 8.438 8.438 8.061 0.377 RESID 72 (E): N 120.438 120.438 119.490 0.948 RESID 72 (E): HA 4.398 4.398 4.437 -0.039 RESID 72 (E): CA 56.400 56.400 55.838 0.562 RESID 72 (E): CB 30.700 30.700 29.683 1.017 RESID 72 (E): H 8.296 8.296 8.805 -0.509 RESID 73 (S): N 117.699 117.699 114.265 3.434 RESID 73 (S): HA 4.601 4.601 4.445 0.156 RESID 73 (S): CA 58.011 58.011 57.310 0.701 RESID 73 (S): CB 64.816 64.816 63.993 0.823 RESID 73 (S): H 8.666 8.666 7.888 0.778 RESID 74 (L): N 125.422 125.422 123.649 1.773 RESID 74 (L): HA 4.241 4.241 4.196 0.045 RESID 74 (L): CA 57.723 57.723 57.172 0.551 RESID 74 (L): CB 42.155 42.155 41.063 1.092 RESID 74 (L): H 8.899 8.899 8.807 0.092 RESID 75 (A): N 120.685 120.685 120.900 -0.215 RESID 75 (A): HA 4.021 4.021 4.069 -0.048 RESID 75 (A): CA 54.800 54.800 54.806 -0.006 RESID 75 (A): CB 18.600 18.600 18.164 0.436 RESID 75 (A): H 8.389 8.389 8.250 0.139 RESID 76 (D): N 117.754 117.754 118.853 -1.099 RESID 76 (D): HA 4.434 4.434 4.258 0.176 RESID 76 (D): CA 56.700 56.700 58.214 -1.514 RESID 76 (D): CB 40.683 40.683 40.783 -0.100 RESID 76 (D): H 7.777 7.777 7.972 -0.195 RESID 77 (Q): N 119.402 119.402 117.806 1.596 RESID 77 (Q): HA 4.221 4.221 4.020 0.201 RESID 77 (Q): CA 57.844 57.844 58.742 -0.898 RESID 77 (Q): CB 29.602 29.602 28.479 1.123 RESID 77 (Q): H 8.038 8.038 8.064 -0.026 RESID 78 (A): N 121.376 121.376 122.667 -1.291 RESID 78 (A): HA 4.171 4.171 4.175 -0.004 RESID 78 (A): CA 54.550 54.550 54.642 -0.092 RESID 78 (A): CB 18.854 18.854 18.129 0.725 RESID 78 (A): H 8.427 8.427 7.350 1.077 RESID 79 (R): N 117.905 117.905 119.043 -1.138 RESID 79 (R): HA 4.018 4.018 4.066 -0.048 RESID 79 (R): CA 59.293 59.293 58.968 0.325 RESID 79 (R): CB 30.159 30.159 29.498 0.661 RESID 79 (R): H 8.031 8.031 8.208 -0.177 RESID 80 (D): N 120.290 120.290 119.577 0.713 RESID 80 (D): HA 4.561 4.561 4.451 0.110 RESID 80 (D): CA 56.276 56.276 57.531 -1.254 RESID 80 (D): CB 40.500 40.500 41.070 -0.570 RESID 80 (D): H 8.126 8.126 8.094 0.032 RESID 81 (Y): N 120.191 120.191 120.684 -0.493 RESID 81 (Y): HA 4.340 4.340 4.278 0.062 RESID 81 (Y): CA 61.119 61.119 60.911 0.208 RESID 81 (Y): CB 38.500 38.500 38.747 -0.247 RESID 81 (Y): H 8.250 8.250 7.666 0.584 RESID 82 (M): N 117.996 117.996 118.842 -0.846 RESID 82 (M): HA 4.222 4.222 3.987 0.235 RESID 82 (M): CA 58.618 58.618 59.746 -1.128 RESID 82 (M): CB 32.875 32.875 32.289 0.586 RESID 82 (M): H 8.354 8.354 8.475 -0.121 RESID 83 (G): N 106.902 106.902 104.629 2.273 RESID 83 (G): CA 47.200 47.200 47.202 -0.002 RESID 83 (G): H 8.365 8.365 7.818 0.547 RESID 84 (A): N 124.830 124.830 123.249 1.581 RESID 84 (A): HA 4.318 4.318 4.267 0.051 RESID 84 (A): CA 54.278 54.278 53.845 0.433 RESID 84 (A): CB 18.569 18.569 18.157 0.412 RESID 84 (A): H 7.950 7.950 7.248 0.702 RESID 85 (A): N 120.542 120.542 121.103 -0.561 RESID 85 (A): HA 4.037 4.037 3.953 0.084 RESID 85 (A): CA 54.979 54.979 54.908 0.071 RESID 85 (A): CB 18.500 18.500 18.264 0.236 RESID 85 (A): H 8.274 8.274 8.069 0.205 RESID 86 (K): N 116.920 116.920 118.781 -1.861 RESID 86 (K): HA 3.887 3.887 4.021 -0.134 RESID 86 (K): CA 60.060 60.060 58.497 1.563 RESID 86 (K): CB 32.300 32.300 31.548 0.752 RESID 86 (K): H 8.265 8.265 7.603 0.662 RESID 87 (S): N 113.664 113.664 115.105 -1.441 RESID 87 (S): HA 4.312 4.312 4.108 0.204 RESID 87 (S): CA 61.330 61.330 61.687 -0.357 RESID 87 (S): CB 62.900 62.900 62.772 0.128 RESID 87 (S): H 7.926 7.926 7.780 0.146 RESID 88 (K): N 120.310 120.310 120.026 0.284 RESID 88 (K): HA 4.386 4.386 4.095 0.291 RESID 88 (K): CA 57.344 57.344 59.003 -1.659 RESID 88 (K): CB 31.800 31.800 32.328 -0.528 RESID 88 (K): H 7.859 7.859 7.739 0.120 RESID 89 (L): N 119.648 119.648 122.036 -2.388 RESID 89 (L): HA 4.101 4.101 4.125 -0.024 RESID 89 (L): CA 58.067 58.067 57.581 0.486 RESID 89 (L): CB 41.500 41.500 41.436 0.064 RESID 89 (L): H 8.158 8.158 7.346 0.812 RESID 90 (N): N 117.422 117.422 117.712 -0.290 RESID 90 (N): HA 4.398 4.398 4.344 0.054 RESID 90 (N): CA 57.059 57.059 57.150 -0.091 RESID 90 (N): CB 38.500 38.500 38.571 -0.071 RESID 90 (N): H 8.240 8.240 8.784 -0.544 RESID 91 (D): N 119.945 119.945 119.774 0.171 RESID 91 (D): HA 4.441 4.441 4.433 0.008 RESID 91 (D): CA 57.344 57.344 57.782 -0.438 RESID 91 (D): CB 40.300 40.300 40.699 -0.399 RESID 91 (D): H 8.111 8.111 7.803 0.308 RESID 92 (A): N 123.226 123.226 121.886 1.340 RESID 92 (A): HA 4.174 4.174 4.199 -0.025 RESID 92 (A): CA 55.373 55.373 54.805 0.568 RESID 92 (A): CB 18.300 18.300 18.410 -0.110 RESID 92 (A): H 8.240 8.240 7.415 0.825 RESID 93 (V): N 117.940 117.940 119.557 -1.617 RESID 93 (V): HA 3.599 3.599 3.529 0.070 RESID 93 (V): CA 66.893 66.893 67.660 -0.767 RESID 93 (V): CB 31.613 31.613 31.435 0.178 RESID 93 (V): H 8.410 8.410 7.948 0.462 RESID 94 (E): N 120.610 120.610 119.391 1.219 RESID 94 (E): HA 4.050 4.050 3.956 0.094 RESID 94 (E): CA 59.600 59.600 59.841 -0.241 RESID 94 (E): CB 29.600 29.600 29.786 -0.186 RESID 94 (E): H 8.289 8.289 7.873 0.416 RESID 95 (Y): N 120.241 120.241 118.299 1.942 RESID 95 (Y): HA 4.270 4.270 4.241 0.029 RESID 95 (Y): CA 61.300 61.300 60.552 0.748 RESID 95 (Y): CB 38.700 38.700 38.702 -0.002 RESID 95 (Y): H 8.186 8.186 7.345 0.841 RESID 96 (V): N 116.942 116.942 118.747 -1.805 RESID 96 (V): HA 3.546 3.546 3.397 0.149 RESID 96 (V): CA 66.070 66.070 66.697 -0.627 RESID 96 (V): CB 31.745 31.745 31.559 0.186 RESID 96 (V): H 8.394 8.394 8.347 0.047 RESID 97 (S): N 113.924 113.924 115.075 -1.151 RESID 97 (S): HA 4.145 4.145 4.205 -0.060 RESID 97 (S): CA 61.393 61.393 61.251 0.142 RESID 97 (S): CB 63.415 63.415 62.711 0.704 RESID 97 (S): H 8.433 8.433 8.660 -0.227 RESID 98 (G): N 107.509 107.509 108.796 -1.287 RESID 98 (G): CA 46.298 46.298 46.048 0.250 RESID 98 (G): H 7.899 7.899 7.667 0.232 RESID 99 (R): N 119.471 119.471 120.559 -1.088 RESID 99 (R): HA 4.268 4.268 4.214 0.054 RESID 99 (R): CA 56.527 56.527 56.930 -0.403 RESID 99 (R): CB 30.300 30.300 30.243 0.057 RESID 99 (R): H 7.696 7.696 7.822 -0.126 RESID 100 (V): N 117.316 117.316 118.220 -0.904 RESID 100 (V): HA 3.960 3.960 3.769 0.191 RESID 100 (V): CA 63.400 63.400 64.493 -1.093 RESID 100 (V): CB 32.320 32.320 32.082 0.238 RESID 100 (V): H 7.906 7.906 7.247 0.659 RESID 101 (H): N 119.155 119.155 119.058 0.097 RESID 101 (H): HA 4.701 4.701 4.430 0.271 RESID 101 (H): CA 56.200 56.200 57.751 -1.551 RESID 101 (H): CB 30.048 30.048 30.455 -0.407 RESID 101 (H): H 8.130 8.130 7.441 0.689 RESID 102 (G): N 109.145 109.145 107.143 2.002 RESID 102 (G): CA 45.333 45.333 46.623 -1.290 RESID 102 (G): H 8.086 8.086 8.241 -0.155 RESID 103 (E): N 119.345 119.345 125.179 -5.834 RESID 103 (E): HA 4.330 4.330 4.407 -0.077 RESID 103 (E): CA 62.300 62.300 57.631 4.669 RESID 103 (E): CB 32.754 32.754 30.325 2.429 RESID 103 (E): H 7.932 7.932 8.031 -0.099 RESID 104 (E): N 122.105 122.105 119.395 2.710 RESID 104 (E): HA 4.272 4.272 4.448 -0.176 RESID 104 (E): CA 56.232 56.232 56.464 -0.232 RESID 104 (E): CB 30.500 30.500 32.028 -1.528 RESID 104 (E): H 8.325 8.325 8.164 0.161 RESID 105 (D): N 124.188 124.188 120.285 3.903 RESID 105 (D): HA 4.610 4.610 4.502 0.108 RESID 105 (D): CA 54.520 54.520 54.382 0.138 RESID 105 (D): CB 40.700 40.700 39.483 1.217 RESID 105 (D): H 8.077 8.077 7.764 0.313 RESID 106 (P): HA 4.484 4.484 4.417 0.067 RESID 106 (P): CA 63.824 63.824 62.814 1.010 RESID 106 (P): CB 32.200 32.200 32.682 -0.482 RESID 107 (T): N 111.950 111.950 111.788 0.162 RESID 107 (T): HA 4.273 4.273 4.610 -0.337 RESID 107 (T): CA 62.700 62.700 61.536 1.164 RESID 107 (T): CB 69.400 69.400 69.953 -0.553 RESID 107 (T): H 8.339 8.339 8.015 0.324 RESID 108 (K): N 123.349 123.349 123.678 -0.329 RESID 108 (K): HA 4.357 4.357 4.388 -0.031 RESID 108 (K): CA 56.000 56.000 56.090 -0.090 RESID 108 (K): CB 32.800 32.800 34.261 -1.461 RESID 108 (K): H 7.727 7.727 8.394 -0.667 N HA C CA CB H RESID 4 (A): 1.843 -0.278 ----- 1.015 -1.014 0.181 RESID 5 (G): -0.238 ----- ----- -0.090 ----- 0.200 RESID 6 (R): -1.345 -0.803 ----- ----- ----- -0.647 RESID 7 (K): 2.352 -0.789 ----- 0.029 -2.273 -1.154 RESID 8 (G): ----- ----- ----- ----- ----- -0.723 RESID 9 (F): 1.737 -0.287 ----- -1.435 0.873 -0.112 RESID 10 (G): 11.608 ----- ----- 0.074 ----- -0.704 RESID 11 (E): 0.525 0.294 ----- -0.781 0.761 -0.492 RESID 12 (K): 3.863 0.238 ----- -0.822 0.234 0.162 RESID 13 (A): 1.611 -0.349 ----- 1.134 -1.728 0.150 RESID 14 (S): -0.717 -0.732 ----- 1.094 -1.374 -0.414 RESID 15 (E): 0.905 -0.257 ----- -8.974 -0.959 -0.489 RESID 16 (A): -2.371 -0.568 ----- 0.657 -1.496 -0.182 RESID 17 (L): -2.141 -0.455 ----- -0.233 -1.467 -1.092 RESID 18 (K): -1.850 -0.702 ----- -1.333 -1.948 -0.548 RESID 19 (P): ----- -0.093 ----- 0.246 -0.420 ----- RESID 20 (D): 2.042 -0.179 ----- 0.578 -0.150 -0.114 RESID 21 (S): 0.417 0.111 ----- 0.050 -0.971 0.291 RESID 22 (Q): 1.352 0.286 ----- ----- ----- -0.168 RESID 23 (K): 1.881 0.282 ----- -0.584 -0.146 0.173 RESID 24 (S): 10.599 -0.102 ----- -0.567 -0.287 -0.492 RESID 25 (Y): -0.591 -0.156 ----- 0.161 -0.893 -0.469 RESID 26 (A): 0.884 -0.180 ----- 2.129 -0.171 0.446 RESID 27 (E): -2.671 -0.343 ----- 1.708 0.536 -0.401 RESID 28 (Q): -3.537 -0.320 ----- 2.003 -1.300 -0.240 RESID 29 (G): -2.302 ----- ----- 1.596 ----- 0.505 RESID 30 (K): 2.173 -0.421 ----- 2.434 -4.671 -0.655 RESID 31 (E): 1.077 -0.301 ----- 4.202 1.385 -0.489 RESID 32 (Y): -0.676 0.066 ----- 0.082 -0.161 -0.186 RESID 33 (I): 3.660 -0.627 ----- 1.422 -1.348 0.252 RESID 34 (T): 2.219 0.439 ----- 0.396 0.061 -0.303 RESID 35 (D): 3.758 -0.213 ----- 2.024 -0.729 -0.188 RESID 36 (K): -0.514 -1.028 ----- 0.898 -2.232 -0.498 RESID 37 (A): 0.929 -0.696 ----- 1.558 -1.625 -0.690 RESID 38 (D): -0.140 -0.708 ----- 1.706 -1.130 -0.499 RESID 39 (K): 0.445 -0.706 ----- 1.762 -1.095 -0.641 RESID 40 (V): -0.415 -0.573 ----- 0.744 -1.554 -0.770 RESID 41 (A): -3.350 -0.346 ----- 1.121 -2.172 -0.416 RESID 42 (G): 0.037 ----- ----- 0.489 ----- -0.289 RESID 43 (K): -1.409 0.065 ----- -0.248 0.069 -0.235 RESID 44 (V): -1.092 0.063 ----- 0.144 -0.271 0.329 RESID 45 (Q): -2.096 -0.458 ----- 0.392 1.051 -0.049 RESID 46 (P): ----- -0.267 ----- -0.909 0.474 ----- RESID 47 (E): 6.254 0.056 ----- -0.867 1.735 -0.470 RESID 48 (D): 0.563 -0.115 ----- 2.662 -10.650 -0.167 RESID 49 (N): 3.061 -0.194 ----- -1.236 1.464 0.523 RESID 50 (K): -0.712 -0.202 ----- ----- ----- -0.320 RESID 51 (G): -1.083 ----- ----- 0.756 ----- 0.485 RESID 52 (V): 1.455 -0.306 ----- 0.828 1.049 -0.454 RESID 53 (F): 3.643 -0.119 ----- -0.143 -0.390 0.582 RESID 54 (Q): 1.900 -0.145 ----- -0.361 0.119 -0.703 RESID 55 (G): 0.274 ----- ----- 0.166 ----- -0.119 RESID 56 (V): ----- ----- ----- ----- ----- -0.125 RESID 57 (H): 4.262 -0.609 ----- ----- ----- 1.174 RESID 58 (D): 0.484 -0.184 ----- ----- ----- -0.486 RESID 59 (S): 1.633 -0.205 ----- 0.477 -1.068 0.095 RESID 60 (A): 1.877 -0.227 ----- 0.217 -0.807 -0.016 RESID 61 (E): -0.496 -0.272 ----- 0.362 -1.990 0.134 RESID 62 (K): -0.983 -0.039 ----- 0.271 -0.295 -0.613 RESID 63 (G): 0.321 ----- ----- 0.825 ----- 0.438 RESID 64 (K): -0.576 -0.122 ----- -0.217 -0.556 -0.368 RESID 65 (D): 3.133 0.346 ----- -1.976 0.514 0.034 RESID 66 (N): -0.202 0.468 ----- -0.812 0.879 -0.122 RESID 67 (A): -2.838 -0.043 ----- 0.645 -1.579 0.030 RESID 68 (E): 3.040 0.251 ----- -0.091 0.078 -0.354 RESID 69 (G): 2.753 ----- ----- 0.559 ----- 0.045 RESID 70 (Q): -0.525 0.485 ----- -1.708 1.612 -0.436 RESID 71 (G): 2.374 ----- ----- 1.019 ----- 0.377 RESID 72 (E): 0.948 -0.039 ----- 0.562 1.017 -0.509 RESID 73 (S): 3.434 0.156 ----- 0.701 0.823 0.778 RESID 74 (L): 1.773 0.045 ----- 0.551 1.092 0.092 RESID 75 (A): -0.215 -0.048 ----- -0.006 0.436 0.139 RESID 76 (D): -1.099 0.176 ----- -1.514 -0.100 -0.195 RESID 77 (Q): 1.596 0.201 ----- -0.898 1.123 -0.026 RESID 78 (A): -1.291 -0.004 ----- -0.092 0.725 1.077 RESID 79 (R): -1.138 -0.048 ----- 0.325 0.661 -0.177 RESID 80 (D): 0.713 0.110 ----- -1.254 -0.570 0.032 RESID 81 (Y): -0.493 0.062 ----- 0.208 -0.247 0.584 RESID 82 (M): -0.846 0.235 ----- -1.128 0.586 -0.121 RESID 83 (G): 2.273 ----- ----- -0.002 ----- 0.547 RESID 84 (A): 1.581 0.051 ----- 0.433 0.412 0.702 RESID 85 (A): -0.561 0.084 ----- 0.071 0.236 0.205 RESID 86 (K): -1.861 -0.134 ----- 1.563 0.752 0.662 RESID 87 (S): -1.441 0.204 ----- -0.357 0.128 0.146 RESID 88 (K): 0.284 0.291 ----- -1.659 -0.528 0.120 RESID 89 (L): -2.388 -0.024 ----- 0.486 0.064 0.812 RESID 90 (N): -0.290 0.054 ----- -0.091 -0.071 -0.544 RESID 91 (D): 0.171 0.008 ----- -0.438 -0.399 0.308 RESID 92 (A): 1.340 -0.025 ----- 0.568 -0.110 0.825 RESID 93 (V): -1.617 0.070 ----- -0.767 0.178 0.462 RESID 94 (E): 1.219 0.094 ----- -0.241 -0.186 0.416 RESID 95 (Y): 1.942 0.029 ----- 0.748 -0.002 0.841 RESID 96 (V): -1.805 0.149 ----- -0.627 0.186 0.047 RESID 97 (S): -1.151 -0.060 ----- 0.142 0.704 -0.227 RESID 98 (G): -1.287 ----- ----- 0.250 ----- 0.232 RESID 99 (R): -1.088 0.054 ----- -0.403 0.057 -0.126 RESID 100 (V): -0.904 0.191 ----- -1.093 0.238 0.659 RESID 101 (H): 0.097 0.271 ----- -1.551 -0.407 0.689 RESID 102 (G): 2.002 ----- ----- -1.290 ----- -0.155 RESID 103 (E): -5.834 -0.077 ----- 4.669 2.429 -0.099 RESID 104 (E): 2.710 -0.176 ----- -0.232 -1.528 0.161 RESID 105 (D): 3.903 0.108 ----- 0.138 1.217 0.313 RESID 106 (P): ----- 0.067 ----- 1.010 -0.482 ----- RESID 107 (T): 0.162 -0.337 ----- 1.164 -0.553 0.324 RESID 108 (K): -0.329 -0.031 ----- -0.090 -1.461 -0.667 DATA CS_STAT_INFO N RMS: 2.544 ppm Count: 100 Average Difference: -0.586 +/- 2.488 ppm DATA CS_STAT_INFO HA RMS: 0.312 ppm Count: 118 Average Difference: 0.089 +/- 0.300 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.475 ppm Count: 98 Average Difference: -0.175 +/- 1.472 ppm DATA CS_STAT_INFO CB RMS: 1.610 ppm Count: 86 Average Difference: 0.368 +/- 1.577 ppm DATA CS_STAT_INFO HN RMS: 0.472 ppm Count: 103 Average Difference: 0.045 +/- 0.472 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 3 (D): HA 4.610 4.610 4.579 0.031 RESID 3 (D): H 8.330 8.330 8.539 -0.209 RESID 4 (A): N 124.218 124.218 123.644 0.574 RESID 4 (A): HA 4.260 4.260 4.289 -0.029 RESID 4 (A): CA 53.000 53.000 52.912 0.088 RESID 4 (A): CB 18.965 18.965 19.445 -0.480 RESID 4 (A): H 8.180 8.180 7.936 0.244 RESID 5 (G): N 107.349 107.349 106.988 0.361 RESID 5 (G): CA 45.100 45.100 45.182 -0.082 RESID 5 (G): H 8.344 8.344 8.558 -0.214 RESID 6 (R): N 119.351 119.351 120.131 -0.780 RESID 6 (R): HA 4.270 4.270 4.004 0.266 RESID 6 (R): H 7.971 7.971 8.346 -0.375 RESID 7 (K): N 122.700 122.700 118.937 3.763 RESID 7 (K): HA 4.280 4.280 4.167 0.113 RESID 7 (K): CA 56.400 56.400 56.195 0.205 RESID 7 (K): CB 32.900 32.900 32.273 0.627 RESID 7 (K): H 8.034 8.034 8.271 -0.237 RESID 8 (G): H 8.340 8.340 8.581 -0.241 RESID 9 (F): N 122.017 122.017 119.219 2.798 RESID 9 (F): HA 4.620 4.620 4.926 -0.306 RESID 9 (F): CA 56.000 56.000 59.620 -3.620 RESID 9 (F): CB 39.950 39.950 39.957 -0.007 RESID 9 (F): H 8.093 8.093 9.140 -1.047 RESID 10 (G): N 120.389 120.389 110.925 9.464 RESID 10 (G): CA 45.554 45.554 45.132 0.422 RESID 10 (G): H 7.996 7.996 8.041 -0.045 RESID 11 (E): N 120.847 120.847 120.649 0.198 RESID 11 (E): HA 4.260 4.260 4.371 -0.111 RESID 11 (E): CA 57.061 57.061 56.492 0.569 RESID 11 (E): CB 30.200 30.200 30.270 -0.070 RESID 11 (E): H 8.168 8.168 8.766 -0.598 RESID 12 (K): N 121.524 121.524 118.115 3.409 RESID 12 (K): HA 4.280 4.280 3.973 0.307 RESID 12 (K): CA 56.552 56.552 57.020 -0.469 RESID 12 (K): CB 32.800 32.800 31.651 1.149 RESID 12 (K): H 8.273 8.273 8.201 0.072 RESID 13 (A): N 124.765 124.765 122.613 2.152 RESID 13 (A): HA 4.260 4.260 3.996 0.264 RESID 13 (A): CA 53.056 53.056 52.917 0.139 RESID 13 (A): CB 18.900 18.900 18.108 0.791 RESID 13 (A): H 8.288 8.288 8.459 -0.171 RESID 14 (S): N 114.047 114.047 113.789 0.258 RESID 14 (S): HA 4.342 4.342 4.501 -0.159 RESID 14 (S): CA 58.918 58.918 57.760 1.158 RESID 14 (S): CB 63.539 63.539 64.704 -1.165 RESID 14 (S): H 8.145 8.145 7.875 0.270 RESID 15 (E): N 122.145 122.145 123.421 -1.276 RESID 15 (E): HA 4.260 4.260 4.591 -0.331 RESID 15 (E): CA 48.017 48.017 55.316 -7.299 RESID 15 (E): CB 30.341 30.341 30.692 -0.351 RESID 15 (E): H 8.223 8.223 8.519 -0.296 RESID 16 (A): N 123.491 123.491 124.040 -0.549 RESID 16 (A): HA 4.284 4.284 4.798 -0.514 RESID 16 (A): CA 52.500 52.500 51.923 0.577 RESID 16 (A): CB 19.200 19.200 19.760 -0.560 RESID 16 (A): H 8.033 8.033 8.671 -0.637 RESID 17 (L): N 120.066 120.066 122.383 -2.317 RESID 17 (L): HA 4.334 4.334 4.517 -0.183 RESID 17 (L): CA 54.900 54.900 55.000 -0.100 RESID 17 (L): CB 42.300 42.300 42.962 -0.662 RESID 17 (L): H 7.901 7.901 8.474 -0.573 RESID 18 (K): N 122.658 122.658 120.279 2.379 RESID 18 (K): HA 4.280 4.280 4.525 -0.245 RESID 18 (K): CA 54.000 54.000 54.783 -0.783 RESID 18 (K): CB 32.637 32.637 32.805 -0.168 RESID 18 (K): H 8.081 8.081 7.959 0.122 RESID 19 (P): HA 4.427 4.427 4.424 0.003 RESID 19 (P): CA 63.300 63.300 64.060 -0.760 RESID 19 (P): CB 31.900 31.900 32.203 -0.302 RESID 20 (D): N 119.912 119.912 116.462 3.450 RESID 20 (D): HA 4.571 4.571 4.656 -0.085 RESID 20 (D): CA 54.500 54.500 54.019 0.481 RESID 20 (D): CB 40.900 40.900 41.335 -0.435 RESID 20 (D): H 8.398 8.398 7.745 0.653 RESID 21 (S): N 115.552 115.552 114.163 1.389 RESID 21 (S): HA 4.513 4.513 4.130 0.383 RESID 21 (S): CA 58.726 58.726 58.393 0.333 RESID 21 (S): CB 63.709 63.709 63.149 0.560 RESID 21 (S): H 8.113 8.113 8.213 -0.100 RESID 22 (Q): N 119.920 119.920 119.048 0.872 RESID 22 (Q): HA 4.280 4.280 4.176 0.104 RESID 22 (Q): H 8.224 8.224 8.092 0.132 RESID 23 (K): N 121.734 121.734 121.517 0.217 RESID 23 (K): HA 4.280 4.280 4.150 0.130 RESID 23 (K): CA 56.173 56.173 56.846 -0.673 RESID 23 (K): CB 30.593 30.593 31.607 -1.014 RESID 23 (K): H 8.415 8.415 8.231 0.184 RESID 24 (S): N 126.408 126.408 118.746 7.662 RESID 24 (S): HA 4.510 4.510 4.376 0.134 RESID 24 (S): CA 57.341 57.341 58.131 -0.790 RESID 24 (S): CB 63.800 63.800 64.246 -0.446 RESID 24 (S): H 7.595 7.595 8.246 -0.651 RESID 25 (Y): N 120.790 120.790 118.338 2.452 RESID 25 (Y): HA 4.456 4.456 4.140 0.316 RESID 25 (Y): CA 59.736 59.736 58.305 1.431 RESID 25 (Y): CB 38.069 38.069 35.964 2.105 RESID 25 (Y): H 8.370 8.370 8.434 -0.064 RESID 26 (A): N 122.684 122.684 123.447 -0.763 RESID 26 (A): HA 4.164 4.164 4.298 -0.134 RESID 26 (A): CA 54.000 54.000 52.283 1.717 RESID 26 (A): CB 18.900 18.900 17.255 1.645 RESID 26 (A): H 8.405 8.405 8.241 0.164 RESID 27 (E): N 118.504 118.504 122.296 -3.792 RESID 27 (E): HA 4.116 4.116 4.413 -0.297 RESID 27 (E): CA 58.000 58.000 55.197 2.803 RESID 27 (E): CB 30.000 30.000 30.720 -0.720 RESID 27 (E): H 7.988 7.988 7.926 0.062 RESID 28 (Q): N 119.735 119.735 118.704 1.031 RESID 28 (Q): HA 4.224 4.224 4.175 0.049 RESID 28 (Q): CA 57.600 57.600 56.144 1.456 RESID 28 (Q): CB 29.400 29.400 28.543 0.857 RESID 28 (Q): H 8.282 8.282 8.504 -0.222 RESID 29 (G): N 108.734 108.734 109.952 -1.218 RESID 29 (G): CA 46.400 46.400 45.480 0.920 RESID 29 (G): H 8.645 8.645 8.172 0.473 RESID 30 (K): N 120.800 120.800 123.657 -2.857 RESID 30 (K): HA 4.280 4.280 4.415 -0.135 RESID 30 (K): CA 57.992 57.992 55.851 2.141 RESID 30 (K): CB 29.800 29.800 33.002 -3.202 RESID 30 (K): H 8.140 8.140 8.578 -0.438 RESID 31 (E): N 119.994 119.994 121.475 -1.481 RESID 31 (E): HA 4.260 4.260 4.026 0.234 RESID 31 (E): CA 59.400 59.400 57.155 2.245 RESID 31 (E): CB 32.521 32.521 28.395 4.127 RESID 31 (E): H 8.039 8.039 8.932 -0.893 RESID 32 (Y): N 119.254 119.254 119.563 -0.309 RESID 32 (Y): HA 4.630 4.630 4.468 0.162 RESID 32 (Y): CA 58.020 58.020 58.848 -0.828 RESID 32 (Y): CB 39.160 39.160 39.391 -0.231 RESID 32 (Y): H 7.994 7.994 8.094 -0.100 RESID 33 (I): N 121.600 121.600 120.219 1.381 RESID 33 (I): HA 4.024 4.024 4.475 -0.451 RESID 33 (I): CA 62.100 62.100 60.400 1.700 RESID 33 (I): CB 38.300 38.300 39.756 -1.456 RESID 33 (I): H 8.260 8.260 7.748 0.512 RESID 34 (T): N 115.849 115.849 120.916 -5.067 RESID 34 (T): HA 4.480 4.480 4.584 -0.104 RESID 34 (T): CA 63.600 63.600 61.118 2.482 RESID 34 (T): CB 69.300 69.300 70.091 -0.791 RESID 34 (T): H 8.082 8.082 8.349 -0.267 RESID 35 (D): N 122.190 122.190 122.858 -0.668 RESID 35 (D): HA 4.554 4.554 4.702 -0.148 RESID 35 (D): CA 55.400 55.400 54.252 1.148 RESID 35 (D): CB 41.500 41.500 41.427 0.073 RESID 35 (D): H 8.102 8.102 8.577 -0.475 RESID 36 (K): N 119.451 119.451 124.666 -5.215 RESID 36 (K): HA 4.210 4.210 4.471 -0.261 RESID 36 (K): CA 56.500 56.500 56.679 -0.180 RESID 36 (K): CB 32.500 32.500 34.059 -1.559 RESID 36 (K): H 7.983 7.983 8.374 -0.391 RESID 37 (A): N 123.038 123.038 127.501 -4.463 RESID 37 (A): HA 4.181 4.181 4.562 -0.381 RESID 37 (A): CA 53.600 53.600 52.283 1.317 RESID 37 (A): CB 18.800 18.800 19.876 -1.076 RESID 37 (A): H 8.241 8.241 8.306 -0.065 RESID 38 (D): N 118.323 118.323 121.005 -2.682 RESID 38 (D): HA 4.504 4.504 4.777 -0.273 RESID 38 (D): CA 55.100 55.100 53.348 1.752 RESID 38 (D): CB 41.000 41.000 42.537 -1.537 RESID 38 (D): H 8.144 8.144 8.125 0.019 RESID 39 (K): N 120.011 120.011 120.995 -0.984 RESID 39 (K): HA 4.275 4.275 4.324 -0.049 RESID 39 (K): CA 56.900 56.900 56.782 0.118 RESID 39 (K): CB 32.754 32.754 33.106 -0.352 RESID 39 (K): H 7.960 7.960 8.271 -0.311 RESID 40 (V): N 119.113 119.113 118.777 0.336 RESID 40 (V): HA 4.044 4.044 4.520 -0.476 RESID 40 (V): CA 62.900 62.900 61.539 1.361 RESID 40 (V): CB 32.500 32.500 33.303 -0.803 RESID 40 (V): H 7.948 7.948 8.179 -0.231 RESID 41 (A): N 125.220 125.220 127.015 -1.795 RESID 41 (A): HA 4.294 4.294 4.623 -0.329 RESID 41 (A): CA 52.900 52.900 51.834 1.066 RESID 41 (A): CB 19.100 19.100 20.058 -0.958 RESID 41 (A): H 8.168 8.168 8.456 -0.288 RESID 42 (G): N 107.007 107.007 107.501 -0.494 RESID 42 (G): CA 45.400 45.400 44.347 1.053 RESID 42 (G): H 8.130 8.130 8.350 -0.220 RESID 43 (K): N 122.310 122.310 119.184 3.126 RESID 43 (K): HA 4.371 4.371 4.482 -0.111 RESID 43 (K): CA 56.000 56.000 56.212 -0.212 RESID 43 (K): CB 33.000 33.000 33.457 -0.457 RESID 43 (K): H 8.253 8.253 8.157 0.096 RESID 44 (V): N 120.734 120.734 119.975 0.759 RESID 44 (V): HA 4.140 4.140 4.240 -0.100 RESID 44 (V): CA 62.000 62.000 62.112 -0.112 RESID 44 (V): CB 32.700 32.700 31.986 0.714 RESID 44 (V): H 8.026 8.026 8.264 -0.238 RESID 45 (Q): N 124.893 124.893 120.767 4.126 RESID 45 (Q): HA 4.280 4.280 4.602 -0.322 RESID 45 (Q): CA 53.400 53.400 54.266 -0.866 RESID 45 (Q): CB 29.000 29.000 29.292 -0.292 RESID 45 (Q): H 8.385 8.385 7.746 0.639 RESID 46 (P): HA 4.171 4.171 4.548 -0.377 RESID 46 (P): CA 61.800 61.800 63.268 -1.468 RESID 46 (P): CB 32.929 32.929 32.528 0.401 RESID 47 (E): N 123.526 123.526 121.474 2.052 RESID 47 (E): HA 4.260 4.260 4.397 -0.138 RESID 47 (E): CA 56.200 56.200 55.476 0.724 RESID 47 (E): CB 30.700 30.700 31.120 -0.420 RESID 47 (E): H 8.039 8.039 8.320 -0.281 RESID 48 (D): N 122.131 122.131 119.642 2.489 RESID 48 (D): HA 4.598 4.598 4.496 0.102 RESID 48 (D): CA 56.330 56.330 54.879 1.451 RESID 48 (D): CB 30.700 30.700 41.144 -10.444 RESID 48 (D): H 8.402 8.402 8.376 0.026 RESID 49 (N): N 121.154 121.154 118.602 2.552 RESID 49 (N): HA 4.700 4.700 4.726 -0.026 RESID 49 (N): CA 51.600 51.600 52.601 -1.001 RESID 49 (N): CB 41.573 41.573 40.042 1.530 RESID 49 (N): H 8.338 8.338 8.387 -0.049 RESID 50 (K): N 120.660 120.660 118.534 2.126 RESID 50 (K): HA 4.299 4.299 4.556 -0.257 RESID 50 (K): H 8.247 8.247 8.528 -0.281 RESID 51 (G): N 108.915 108.915 108.592 0.323 RESID 51 (G): CA 45.400 45.400 45.043 0.357 RESID 51 (G): H 8.320 8.320 8.722 -0.402 RESID 52 (V): N 118.906 118.906 118.715 0.191 RESID 52 (V): HA 4.046 4.046 4.369 -0.323 RESID 52 (V): CA 62.400 62.400 62.693 -0.293 RESID 52 (V): CB 32.500 32.500 32.491 0.009 RESID 52 (V): H 7.836 7.836 7.980 -0.144 RESID 53 (F): N 123.002 123.002 120.239 2.763 RESID 53 (F): HA 4.648 4.648 4.640 0.008 RESID 53 (F): CA 57.600 57.600 57.460 0.140 RESID 53 (F): CB 39.400 39.400 40.804 -1.404 RESID 53 (F): H 8.284 8.284 7.594 0.690 RESID 54 (Q): N 122.278 122.278 123.453 -1.175 RESID 54 (Q): HA 4.313 4.313 4.655 -0.342 RESID 54 (Q): CA 55.800 55.800 55.268 0.532 RESID 54 (Q): CB 29.500 29.500 29.579 -0.079 RESID 54 (Q): H 8.223 8.223 9.167 -0.944 RESID 55 (G): N 109.285 109.285 110.724 -1.439 RESID 55 (G): CA 45.200 45.200 44.938 0.262 RESID 55 (G): H 7.900 7.900 8.356 -0.456 RESID 56 (V): H 7.898 7.898 8.256 -0.358 RESID 57 (H): N 120.411 120.411 124.567 -4.156 RESID 57 (H): HA 4.249 4.249 4.907 -0.658 RESID 57 (H): H 8.529 8.529 8.514 0.015 RESID 58 (D): N 120.960 120.960 120.758 0.202 RESID 58 (D): HA 4.610 4.610 4.808 -0.198 RESID 58 (D): H 8.234 8.234 8.576 -0.342 RESID 59 (S): N 116.391 116.391 115.738 0.653 RESID 59 (S): HA 4.398 4.398 4.491 -0.093 RESID 59 (S): CA 58.500 58.500 58.357 0.143 RESID 59 (S): CB 63.700 63.700 63.517 0.183 RESID 59 (S): H 8.248 8.248 8.109 0.139 RESID 60 (A): N 125.620 125.620 126.963 -1.343 RESID 60 (A): HA 4.308 4.308 4.795 -0.487 RESID 60 (A): CA 52.800 52.800 52.461 0.339 RESID 60 (A): CB 19.161 19.161 20.516 -1.355 RESID 60 (A): H 8.290 8.290 8.245 0.045 RESID 61 (E): N 119.550 119.550 120.282 -0.732 RESID 61 (E): HA 4.251 4.251 4.528 -0.277 RESID 61 (E): CA 56.600 56.600 56.389 0.211 RESID 61 (E): CB 30.100 30.100 31.852 -1.752 RESID 61 (E): H 8.206 8.206 8.581 -0.375 RESID 62 (K): N 122.003 122.003 121.854 0.149 RESID 62 (K): HA 4.300 4.300 4.615 -0.315 RESID 62 (K): CA 56.800 56.800 56.703 0.097 RESID 62 (K): CB 32.900 32.900 32.016 0.884 RESID 62 (K): H 8.157 8.157 8.663 -0.506 RESID 63 (G): N 109.728 109.728 110.063 -0.335 RESID 63 (G): CA 45.300 45.300 45.072 0.228 RESID 63 (G): H 8.371 8.371 8.009 0.362 RESID 64 (K): N 120.537 120.537 119.475 1.062 RESID 64 (K): HA 4.340 4.340 4.538 -0.198 RESID 64 (K): CA 56.200 56.200 58.437 -2.237 RESID 64 (K): CB 33.000 33.000 33.156 -0.156 RESID 64 (K): H 8.078 8.078 8.780 -0.702 RESID 65 (D): N 120.981 120.981 116.019 4.962 RESID 65 (D): HA 4.590 4.590 4.631 -0.041 RESID 65 (D): CA 54.300 54.300 53.682 0.618 RESID 65 (D): CB 41.200 41.200 41.239 -0.039 RESID 65 (D): H 8.336 8.336 8.288 0.048 RESID 66 (N): N 119.056 119.056 116.833 2.223 RESID 66 (N): HA 4.691 4.691 4.710 -0.019 RESID 66 (N): CA 53.200 53.200 52.649 0.551 RESID 66 (N): CB 39.000 39.000 39.555 -0.555 RESID 66 (N): H 8.280 8.280 7.866 0.414 RESID 67 (A): N 124.164 124.164 122.246 1.918 RESID 67 (A): HA 4.313 4.313 4.552 -0.239 RESID 67 (A): CA 52.724 52.724 51.824 0.900 RESID 67 (A): CB 19.171 19.171 20.016 -0.845 RESID 67 (A): H 8.248 8.248 8.443 -0.195 RESID 68 (E): N 119.599 119.599 117.055 2.544 RESID 68 (E): HA 4.282 4.282 3.930 0.352 RESID 68 (E): CA 56.812 56.812 56.738 0.074 RESID 68 (E): CB 30.126 30.126 28.588 1.538 RESID 68 (E): H 8.295 8.295 8.700 -0.405 RESID 69 (G): N 109.616 109.616 103.851 5.765 RESID 69 (G): CA 45.440 45.440 45.330 0.110 RESID 69 (G): H 8.348 8.348 8.059 0.289 RESID 70 (Q): N 119.476 119.476 117.220 2.256 RESID 70 (Q): HA 4.388 4.388 3.854 0.534 RESID 70 (Q): CA 55.860 55.860 56.567 -0.707 RESID 70 (Q): CB 29.500 29.500 26.946 2.554 RESID 70 (Q): H 8.200 8.200 8.022 0.178 RESID 71 (G): N 109.928 109.928 110.118 -0.190 RESID 71 (G): CA 45.360 45.360 44.434 0.926 RESID 71 (G): H 8.438 8.438 8.330 0.108 RESID 72 (E): N 120.438 120.438 119.302 1.136 RESID 72 (E): HA 4.398 4.398 4.275 0.123 RESID 72 (E): CA 56.400 56.400 57.708 -1.308 RESID 72 (E): CB 30.700 30.700 28.454 2.246 RESID 72 (E): H 8.296 8.296 8.622 -0.326 RESID 73 (S): N 117.699 117.699 115.758 1.941 RESID 73 (S): HA 4.601 4.601 4.399 0.202 RESID 73 (S): CA 58.011 58.011 59.443 -1.431 RESID 73 (S): CB 64.816 64.816 63.866 0.950 RESID 73 (S): H 8.666 8.666 8.437 0.229 RESID 74 (L): N 125.422 125.422 124.915 0.507 RESID 74 (L): HA 4.241 4.241 4.297 -0.056 RESID 74 (L): CA 57.723 57.723 56.718 1.005 RESID 74 (L): CB 42.155 42.155 42.107 0.048 RESID 74 (L): H 8.899 8.899 7.873 1.026 RESID 75 (A): N 120.685 120.685 122.360 -1.675 RESID 75 (A): HA 4.021 4.021 3.813 0.208 RESID 75 (A): CA 54.800 54.800 55.535 -0.735 RESID 75 (A): CB 18.600 18.600 17.711 0.889 RESID 75 (A): H 8.389 8.389 8.211 0.178 RESID 76 (D): N 117.754 117.754 118.280 -0.526 RESID 76 (D): HA 4.434 4.434 4.336 0.098 RESID 76 (D): CA 56.700 56.700 57.063 -0.363 RESID 76 (D): CB 40.683 40.683 40.891 -0.208 RESID 76 (D): H 7.777 7.777 7.766 0.011 RESID 77 (Q): N 119.402 119.402 118.836 0.566 RESID 77 (Q): HA 4.221 4.221 4.012 0.209 RESID 77 (Q): CA 57.844 57.844 58.555 -0.711 RESID 77 (Q): CB 29.602 29.602 28.564 1.038 RESID 77 (Q): H 8.038 8.038 7.624 0.414 RESID 78 (A): N 121.376 121.376 122.300 -0.924 RESID 78 (A): HA 4.171 4.171 4.149 0.022 RESID 78 (A): CA 54.550 54.550 54.770 -0.220 RESID 78 (A): CB 18.854 18.854 18.238 0.615 RESID 78 (A): H 8.427 8.427 8.589 -0.162 RESID 79 (R): N 117.905 117.905 119.166 -1.261 RESID 79 (R): HA 4.018 4.018 3.991 0.027 RESID 79 (R): CA 59.293 59.293 59.590 -0.297 RESID 79 (R): CB 30.159 30.159 30.200 -0.041 RESID 79 (R): H 8.031 8.031 7.843 0.188 RESID 80 (D): N 120.290 120.290 119.420 0.870 RESID 80 (D): HA 4.561 4.561 4.455 0.106 RESID 80 (D): CA 56.276 56.276 57.398 -1.122 RESID 80 (D): CB 40.500 40.500 40.879 -0.379 RESID 80 (D): H 8.126 8.126 8.255 -0.129 RESID 81 (Y): N 120.191 120.191 120.187 0.004 RESID 81 (Y): HA 4.340 4.340 4.336 0.004 RESID 81 (Y): CA 61.119 61.119 60.451 0.668 RESID 81 (Y): CB 38.500 38.500 38.695 -0.195 RESID 81 (Y): H 8.250 8.250 7.635 0.615 RESID 82 (M): N 117.996 117.996 119.018 -1.022 RESID 82 (M): HA 4.222 4.222 3.943 0.279 RESID 82 (M): CA 58.618 58.618 59.726 -1.108 RESID 82 (M): CB 32.875 32.875 32.267 0.608 RESID 82 (M): H 8.354 8.354 8.434 -0.080 RESID 83 (G): N 106.902 106.902 104.585 2.317 RESID 83 (G): CA 47.200 47.200 47.196 0.004 RESID 83 (G): H 8.365 8.365 7.843 0.522 RESID 84 (A): N 124.830 124.830 123.637 1.193 RESID 84 (A): HA 4.318 4.318 4.205 0.113 RESID 84 (A): CA 54.278 54.278 53.567 0.711 RESID 84 (A): CB 18.569 18.569 18.476 0.093 RESID 84 (A): H 7.950 7.950 7.251 0.699 RESID 85 (A): N 120.542 120.542 121.239 -0.697 RESID 85 (A): HA 4.037 4.037 3.848 0.189 RESID 85 (A): CA 54.979 54.979 54.796 0.183 RESID 85 (A): CB 18.500 18.500 18.100 0.400 RESID 85 (A): H 8.274 8.274 8.062 0.212 RESID 86 (K): N 116.920 116.920 119.462 -2.542 RESID 86 (K): HA 3.887 3.887 3.968 -0.081 RESID 86 (K): CA 60.060 60.060 59.610 0.450 RESID 86 (K): CB 32.300 32.300 32.335 -0.035 RESID 86 (K): H 8.265 8.265 7.580 0.685 RESID 87 (S): N 113.664 113.664 114.929 -1.265 RESID 87 (S): HA 4.312 4.312 4.097 0.215 RESID 87 (S): CA 61.330 61.330 61.720 -0.390 RESID 87 (S): CB 62.900 62.900 62.589 0.311 RESID 87 (S): H 7.926 7.926 7.678 0.248 RESID 88 (K): N 120.310 120.310 121.334 -1.024 RESID 88 (K): HA 4.386 4.386 4.066 0.320 RESID 88 (K): CA 57.344 57.344 58.876 -1.532 RESID 88 (K): CB 31.800 31.800 32.327 -0.527 RESID 88 (K): H 7.859 7.859 7.611 0.248 RESID 89 (L): N 119.648 119.648 121.686 -2.038 RESID 89 (L): HA 4.101 4.101 3.951 0.150 RESID 89 (L): CA 58.067 58.067 57.803 0.264 RESID 89 (L): CB 41.500 41.500 40.898 0.602 RESID 89 (L): H 8.158 8.158 7.818 0.340 RESID 90 (N): N 117.422 117.422 117.139 0.283 RESID 90 (N): HA 4.398 4.398 4.381 0.017 RESID 90 (N): CA 57.059 57.059 56.699 0.360 RESID 90 (N): CB 38.500 38.500 38.262 0.238 RESID 90 (N): H 8.240 8.240 7.926 0.314 RESID 91 (D): N 119.945 119.945 118.986 0.959 RESID 91 (D): HA 4.441 4.441 4.505 -0.063 RESID 91 (D): CA 57.344 57.344 57.404 -0.060 RESID 91 (D): CB 40.300 40.300 40.879 -0.579 RESID 91 (D): H 8.111 8.111 7.396 0.715 RESID 92 (A): N 123.226 123.226 122.812 0.414 RESID 92 (A): HA 4.174 4.174 4.254 -0.080 RESID 92 (A): CA 55.373 55.373 55.018 0.355 RESID 92 (A): CB 18.300 18.300 18.563 -0.263 RESID 92 (A): H 8.240 8.240 7.619 0.621 RESID 93 (V): N 117.940 117.940 119.674 -1.734 RESID 93 (V): HA 3.599 3.599 3.677 -0.078 RESID 93 (V): CA 66.893 66.893 66.092 0.801 RESID 93 (V): CB 31.613 31.613 31.260 0.353 RESID 93 (V): H 8.410 8.410 8.267 0.143 RESID 94 (E): N 120.610 120.610 118.273 2.337 RESID 94 (E): HA 4.050 4.050 4.025 0.025 RESID 94 (E): CA 59.600 59.600 59.117 0.483 RESID 94 (E): CB 29.600 29.600 29.314 0.286 RESID 94 (E): H 8.289 8.289 7.866 0.423 RESID 95 (Y): N 120.241 120.241 119.682 0.559 RESID 95 (Y): HA 4.270 4.270 4.205 0.065 RESID 95 (Y): CA 61.300 61.300 61.916 -0.616 RESID 95 (Y): CB 38.700 38.700 38.747 -0.047 RESID 95 (Y): H 8.186 8.186 7.572 0.614 RESID 96 (V): N 116.942 116.942 118.433 -1.491 RESID 96 (V): HA 3.546 3.546 3.693 -0.147 RESID 96 (V): CA 66.070 66.070 66.209 -0.139 RESID 96 (V): CB 31.745 31.745 31.542 0.203 RESID 96 (V): H 8.394 8.394 8.303 0.091 RESID 97 (S): N 113.924 113.924 115.353 -1.429 RESID 97 (S): HA 4.145 4.145 4.255 -0.110 RESID 97 (S): CA 61.393 61.393 61.243 0.150 RESID 97 (S): CB 63.415 63.415 62.593 0.822 RESID 97 (S): H 8.433 8.433 8.414 0.019 RESID 98 (G): N 107.509 107.509 108.575 -1.066 RESID 98 (G): CA 46.298 46.298 46.063 0.235 RESID 98 (G): H 7.899 7.899 7.557 0.342 RESID 99 (R): N 119.471 119.471 120.062 -0.591 RESID 99 (R): HA 4.268 4.268 4.201 0.067 RESID 99 (R): CA 56.527 56.527 56.732 -0.205 RESID 99 (R): CB 30.300 30.300 30.316 -0.016 RESID 99 (R): H 7.696 7.696 7.472 0.224 RESID 100 (V): N 117.316 117.316 118.935 -1.619 RESID 100 (V): HA 3.960 3.960 3.816 0.144 RESID 100 (V): CA 63.400 63.400 63.414 -0.014 RESID 100 (V): CB 32.320 32.320 31.907 0.413 RESID 100 (V): H 7.906 7.906 7.448 0.458 RESID 101 (H): N 119.155 119.155 117.535 1.620 RESID 101 (H): HA 4.701 4.701 4.235 0.466 RESID 101 (H): CA 56.200 56.200 56.050 0.150 RESID 101 (H): CB 30.048 30.048 28.140 1.908 RESID 101 (H): H 8.130 8.130 7.825 0.305 RESID 102 (G): N 109.145 109.145 107.114 2.031 RESID 102 (G): CA 45.333 45.333 45.748 -0.415 RESID 102 (G): H 8.086 8.086 8.554 -0.468 RESID 103 (E): N 119.345 119.345 119.424 -0.079 RESID 103 (E): HA 4.330 4.330 4.413 -0.083 RESID 103 (E): CA 62.300 62.300 57.034 5.266 RESID 103 (E): CB 32.754 32.754 31.434 1.319 RESID 103 (E): H 7.932 7.932 8.092 -0.160 RESID 104 (E): N 122.105 122.105 122.101 0.004 RESID 104 (E): HA 4.272 4.272 4.547 -0.275 RESID 104 (E): CA 56.232 56.232 56.878 -0.646 RESID 104 (E): CB 30.500 30.500 30.447 0.053 RESID 104 (E): H 8.325 8.325 8.652 -0.327 RESID 105 (D): N 124.188 124.188 121.503 2.685 RESID 105 (D): HA 4.610 4.610 4.869 -0.259 RESID 105 (D): CA 54.520 54.520 53.359 1.161 RESID 105 (D): CB 40.700 40.700 40.335 0.365 RESID 105 (D): H 8.077 8.077 8.057 0.020 RESID 106 (P): HA 4.484 4.484 4.937 -0.453 RESID 106 (P): CA 63.824 63.824 63.142 0.682 RESID 106 (P): CB 32.200 32.200 31.981 0.219 RESID 107 (T): N 111.950 111.950 112.222 -0.272 RESID 107 (T): HA 4.273 4.273 4.767 -0.494 RESID 107 (T): CA 62.700 62.700 61.846 0.855 RESID 107 (T): CB 69.400 69.400 71.355 -1.955 RESID 107 (T): H 8.339 8.339 8.492 -0.153 RESID 108 (K): N 123.349 123.349 121.761 1.588 RESID 108 (K): HA 4.357 4.357 4.877 -0.520 RESID 108 (K): CA 56.000 56.000 55.662 0.338 RESID 108 (K): CB 32.800 32.800 34.597 -1.797 RESID 108 (K): H 7.727 7.727 8.782 -1.055 N HA C CA CB H RESID 4 (A): 0.574 -0.029 ----- 0.088 -0.480 0.244 RESID 5 (G): 0.361 ----- ----- -0.082 ----- -0.214 RESID 6 (R): -0.780 0.266 ----- ----- ----- -0.375 RESID 7 (K): 3.763 0.113 ----- 0.205 0.627 -0.237 RESID 8 (G): ----- ----- ----- ----- ----- -0.241 RESID 9 (F): 2.798 -0.306 ----- -3.620 -0.007 -1.047 RESID 10 (G): 9.464 ----- ----- 0.422 ----- -0.045 RESID 11 (E): 0.198 -0.111 ----- 0.569 -0.070 -0.598 RESID 12 (K): 3.409 0.307 ----- -0.469 1.149 0.072 RESID 13 (A): 2.152 0.264 ----- 0.139 0.791 -0.171 RESID 14 (S): 0.258 -0.159 ----- 1.158 -1.165 0.270 RESID 15 (E): -1.276 -0.331 ----- -7.299 -0.351 -0.296 RESID 16 (A): -0.549 -0.514 ----- 0.577 -0.560 -0.637 RESID 17 (L): -2.317 -0.183 ----- -0.100 -0.662 -0.573 RESID 18 (K): 2.379 -0.245 ----- -0.783 -0.168 0.122 RESID 19 (P): ----- 0.003 ----- -0.760 -0.302 ----- RESID 20 (D): 3.450 -0.085 ----- 0.481 -0.435 0.653 RESID 21 (S): 1.389 0.383 ----- 0.333 0.560 -0.100 RESID 22 (Q): 0.872 0.104 ----- ----- ----- 0.132 RESID 23 (K): 0.217 0.130 ----- -0.673 -1.014 0.184 RESID 24 (S): 7.662 0.134 ----- -0.790 -0.446 -0.651 RESID 25 (Y): 2.452 0.316 ----- 1.431 2.105 -0.064 RESID 26 (A): -0.763 -0.134 ----- 1.717 1.645 0.164 RESID 27 (E): -3.792 -0.297 ----- 2.803 -0.720 0.062 RESID 28 (Q): 1.031 0.049 ----- 1.456 0.857 -0.222 RESID 29 (G): -1.218 ----- ----- 0.920 ----- 0.473 RESID 30 (K): -2.857 -0.135 ----- 2.141 -3.202 -0.438 RESID 31 (E): -1.481 0.234 ----- 2.245 4.127 -0.893 RESID 32 (Y): -0.309 0.162 ----- -0.828 -0.231 -0.100 RESID 33 (I): 1.381 -0.451 ----- 1.700 -1.456 0.512 RESID 34 (T): -5.067 -0.104 ----- 2.482 -0.791 -0.267 RESID 35 (D): -0.668 -0.148 ----- 1.148 0.073 -0.475 RESID 36 (K): -5.215 -0.261 ----- -0.180 -1.559 -0.391 RESID 37 (A): -4.463 -0.381 ----- 1.317 -1.076 -0.065 RESID 38 (D): -2.682 -0.273 ----- 1.752 -1.537 0.019 RESID 39 (K): -0.984 -0.049 ----- 0.118 -0.352 -0.311 RESID 40 (V): 0.336 -0.476 ----- 1.361 -0.803 -0.231 RESID 41 (A): -1.795 -0.329 ----- 1.066 -0.958 -0.288 RESID 42 (G): -0.494 ----- ----- 1.053 ----- -0.220 RESID 43 (K): 3.126 -0.111 ----- -0.212 -0.457 0.096 RESID 44 (V): 0.759 -0.100 ----- -0.112 0.714 -0.238 RESID 45 (Q): 4.126 -0.322 ----- -0.866 -0.292 0.639 RESID 46 (P): ----- -0.377 ----- -1.468 0.401 ----- RESID 47 (E): 2.052 -0.138 ----- 0.724 -0.420 -0.281 RESID 48 (D): 2.489 0.102 ----- 1.451 -10.444 0.026 RESID 49 (N): 2.552 -0.026 ----- -1.001 1.530 -0.049 RESID 50 (K): 2.126 -0.257 ----- ----- ----- -0.281 RESID 51 (G): 0.323 ----- ----- 0.357 ----- -0.402 RESID 52 (V): 0.191 -0.323 ----- -0.293 0.009 -0.144 RESID 53 (F): 2.763 0.008 ----- 0.140 -1.404 0.690 RESID 54 (Q): -1.175 -0.342 ----- 0.532 -0.079 -0.944 RESID 55 (G): -1.439 ----- ----- 0.262 ----- -0.456 RESID 56 (V): ----- ----- ----- ----- ----- -0.358 RESID 57 (H): -4.156 -0.658 ----- ----- ----- 0.015 RESID 58 (D): 0.202 -0.198 ----- ----- ----- -0.342 RESID 59 (S): 0.653 -0.093 ----- 0.143 0.183 0.139 RESID 60 (A): -1.343 -0.487 ----- 0.339 -1.355 0.045 RESID 61 (E): -0.732 -0.277 ----- 0.211 -1.752 -0.375 RESID 62 (K): 0.149 -0.315 ----- 0.097 0.884 -0.506 RESID 63 (G): -0.335 ----- ----- 0.228 ----- 0.362 RESID 64 (K): 1.062 -0.198 ----- -2.237 -0.156 -0.702 RESID 65 (D): 4.962 -0.041 ----- 0.618 -0.039 0.048 RESID 66 (N): 2.223 -0.019 ----- 0.551 -0.555 0.414 RESID 67 (A): 1.918 -0.239 ----- 0.900 -0.845 -0.195 RESID 68 (E): 2.544 0.352 ----- 0.074 1.538 -0.405 RESID 69 (G): 5.765 ----- ----- 0.110 ----- 0.289 RESID 70 (Q): 2.256 0.534 ----- -0.707 2.554 0.178 RESID 71 (G): -0.190 ----- ----- 0.926 ----- 0.108 RESID 72 (E): 1.136 0.123 ----- -1.308 2.246 -0.326 RESID 73 (S): 1.941 0.202 ----- -1.431 0.950 0.229 RESID 74 (L): 0.507 -0.056 ----- 1.005 0.048 1.026 RESID 75 (A): -1.675 0.208 ----- -0.735 0.889 0.178 RESID 76 (D): -0.526 0.098 ----- -0.363 -0.208 0.011 RESID 77 (Q): 0.566 0.209 ----- -0.711 1.038 0.414 RESID 78 (A): -0.924 0.022 ----- -0.220 0.615 -0.162 RESID 79 (R): -1.261 0.027 ----- -0.297 -0.041 0.188 RESID 80 (D): 0.870 0.106 ----- -1.122 -0.379 -0.129 RESID 81 (Y): 0.004 0.004 ----- 0.668 -0.195 0.615 RESID 82 (M): -1.022 0.279 ----- -1.108 0.608 -0.080 RESID 83 (G): 2.317 ----- ----- 0.004 ----- 0.522 RESID 84 (A): 1.193 0.113 ----- 0.711 0.093 0.699 RESID 85 (A): -0.697 0.189 ----- 0.183 0.400 0.212 RESID 86 (K): -2.542 -0.081 ----- 0.450 -0.035 0.685 RESID 87 (S): -1.265 0.215 ----- -0.390 0.311 0.248 RESID 88 (K): -1.024 0.320 ----- -1.532 -0.527 0.248 RESID 89 (L): -2.038 0.150 ----- 0.264 0.602 0.340 RESID 90 (N): 0.283 0.017 ----- 0.360 0.238 0.314 RESID 91 (D): 0.959 -0.063 ----- -0.060 -0.579 0.715 RESID 92 (A): 0.414 -0.080 ----- 0.355 -0.263 0.621 RESID 93 (V): -1.734 -0.078 ----- 0.801 0.353 0.143 RESID 94 (E): 2.337 0.025 ----- 0.483 0.286 0.423 RESID 95 (Y): 0.559 0.065 ----- -0.616 -0.047 0.614 RESID 96 (V): -1.491 -0.147 ----- -0.139 0.203 0.091 RESID 97 (S): -1.429 -0.110 ----- 0.150 0.822 0.019 RESID 98 (G): -1.066 ----- ----- 0.235 ----- 0.342 RESID 99 (R): -0.591 0.067 ----- -0.205 -0.016 0.224 RESID 100 (V): -1.619 0.144 ----- -0.014 0.413 0.458 RESID 101 (H): 1.620 0.466 ----- 0.150 1.908 0.305 RESID 102 (G): 2.031 ----- ----- -0.415 ----- -0.468 RESID 103 (E): -0.079 -0.083 ----- 5.266 1.319 -0.160 RESID 104 (E): 0.004 -0.275 ----- -0.646 0.053 -0.327 RESID 105 (D): 2.685 -0.259 ----- 1.161 0.365 0.020 RESID 106 (P): ----- -0.453 ----- 0.682 0.219 ----- RESID 107 (T): -0.272 -0.494 ----- 0.855 -1.955 -0.153 RESID 108 (K): 1.588 -0.520 ----- 0.338 -1.797 -1.055 DATA CS_STAT_INFO N RMS: 2.375 ppm Count: 100 Average Difference: -0.401 +/- 2.353 ppm DATA CS_STAT_INFO HA RMS: 0.250 ppm Count: 118 Average Difference: 0.050 +/- 0.246 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.345 ppm Count: 98 Average Difference: -0.170 +/- 1.341 ppm DATA CS_STAT_INFO CB RMS: 1.551 ppm Count: 86 Average Difference: 0.098 +/- 1.557 ppm DATA CS_STAT_INFO HN RMS: 0.408 ppm Count: 103 Average Difference: 0.020 +/- 0.409 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 3 (D): HA 4.610 4.610 4.591 0.019 RESID 3 (D): H 8.330 8.330 8.486 -0.156 RESID 4 (A): N 124.218 124.218 122.224 1.994 RESID 4 (A): HA 4.260 4.260 4.141 0.119 RESID 4 (A): CA 53.000 53.000 52.294 0.706 RESID 4 (A): CB 18.965 18.965 18.924 0.041 RESID 4 (A): H 8.180 8.180 7.870 0.310 RESID 5 (G): N 107.349 107.349 107.522 -0.173 RESID 5 (G): CA 45.100 45.100 45.303 -0.203 RESID 5 (G): H 8.344 8.344 9.922 -1.578 RESID 6 (R): N 119.351 119.351 121.295 -1.944 RESID 6 (R): HA 4.270 4.270 5.067 -0.797 RESID 6 (R): H 7.971 7.971 8.954 -0.983 RESID 7 (K): N 122.700 122.700 120.261 2.439 RESID 7 (K): HA 4.280 4.280 4.977 -0.697 RESID 7 (K): CA 56.400 56.400 55.899 0.501 RESID 7 (K): CB 32.900 32.900 34.918 -2.018 RESID 7 (K): H 8.034 8.034 9.141 -1.107 RESID 8 (G): H 8.340 8.340 8.732 -0.392 RESID 9 (F): N 122.017 122.017 119.754 2.263 RESID 9 (F): HA 4.620 4.620 5.395 -0.775 RESID 9 (F): CA 56.000 56.000 58.911 -2.911 RESID 9 (F): CB 39.950 39.950 41.280 -1.330 RESID 9 (F): H 8.093 8.093 9.505 -1.412 RESID 10 (G): N 120.389 120.389 108.772 11.617 RESID 10 (G): CA 45.554 45.554 45.190 0.364 RESID 10 (G): H 7.996 7.996 8.552 -0.556 RESID 11 (E): N 120.847 120.847 120.518 0.329 RESID 11 (E): HA 4.260 4.260 3.972 0.288 RESID 11 (E): CA 57.061 57.061 57.187 -0.126 RESID 11 (E): CB 30.200 30.200 28.608 1.591 RESID 11 (E): H 8.168 8.168 8.320 -0.152 RESID 12 (K): N 121.524 121.524 120.065 1.459 RESID 12 (K): HA 4.280 4.280 4.510 -0.230 RESID 12 (K): CA 56.552 56.552 55.712 0.840 RESID 12 (K): CB 32.800 32.800 32.793 0.007 RESID 12 (K): H 8.273 8.273 7.937 0.336 RESID 13 (A): N 124.765 124.765 126.605 -1.840 RESID 13 (A): HA 4.260 4.260 4.519 -0.259 RESID 13 (A): CA 53.056 53.056 51.884 1.172 RESID 13 (A): CB 18.900 18.900 19.451 -0.551 RESID 13 (A): H 8.288 8.288 8.581 -0.293 RESID 14 (S): N 114.047 114.047 114.496 -0.449 RESID 14 (S): HA 4.342 4.342 4.259 0.083 RESID 14 (S): CA 58.918 58.918 58.820 0.098 RESID 14 (S): CB 63.539 63.539 63.545 -0.006 RESID 14 (S): H 8.145 8.145 8.202 -0.057 RESID 15 (E): N 122.145 122.145 119.204 2.941 RESID 15 (E): HA 4.260 4.260 4.453 -0.193 RESID 15 (E): CA 48.017 48.017 55.956 -7.939 RESID 15 (E): CB 30.341 30.341 30.860 -0.519 RESID 15 (E): H 8.223 8.223 8.346 -0.123 RESID 16 (A): N 123.491 123.491 122.868 0.623 RESID 16 (A): HA 4.284 4.284 4.922 -0.638 RESID 16 (A): CA 52.500 52.500 52.044 0.456 RESID 16 (A): CB 19.200 19.200 19.442 -0.242 RESID 16 (A): H 8.033 8.033 8.565 -0.532 RESID 17 (L): N 120.066 120.066 118.940 1.126 RESID 17 (L): HA 4.334 4.334 4.690 -0.356 RESID 17 (L): CA 54.900 54.900 55.558 -0.658 RESID 17 (L): CB 42.300 42.300 42.499 -0.199 RESID 17 (L): H 7.901 7.901 8.541 -0.640 RESID 18 (K): N 122.658 122.658 119.583 3.075 RESID 18 (K): HA 4.280 4.280 4.648 -0.368 RESID 18 (K): CA 54.000 54.000 55.011 -1.011 RESID 18 (K): CB 32.637 32.637 34.652 -2.015 RESID 18 (K): H 8.081 8.081 8.097 -0.016 RESID 19 (P): HA 4.427 4.427 4.660 -0.233 RESID 19 (P): CA 63.300 63.300 63.229 0.071 RESID 19 (P): CB 31.900 31.900 32.230 -0.330 RESID 20 (D): N 119.912 119.912 117.963 1.949 RESID 20 (D): HA 4.571 4.571 5.103 -0.532 RESID 20 (D): CA 54.500 54.500 53.941 0.558 RESID 20 (D): CB 40.900 40.900 41.544 -0.644 RESID 20 (D): H 8.398 8.398 8.568 -0.170 RESID 21 (S): N 115.552 115.552 117.226 -1.674 RESID 21 (S): HA 4.513 4.513 5.052 -0.539 RESID 21 (S): CA 58.726 58.726 57.973 0.753 RESID 21 (S): CB 63.709 63.709 64.710 -1.001 RESID 21 (S): H 8.113 8.113 8.382 -0.269 RESID 22 (Q): N 119.920 119.920 120.260 -0.340 RESID 22 (Q): HA 4.280 4.280 4.714 -0.434 RESID 22 (Q): H 8.224 8.224 8.572 -0.348 RESID 23 (K): N 121.734 121.734 120.403 1.331 RESID 23 (K): HA 4.280 4.280 4.350 -0.070 RESID 23 (K): CA 56.173 56.173 56.802 -0.629 RESID 23 (K): CB 30.593 30.593 32.767 -2.174 RESID 23 (K): H 8.415 8.415 8.610 -0.195 RESID 24 (S): N 126.408 126.408 115.521 10.887 RESID 24 (S): HA 4.510 4.510 4.279 0.231 RESID 24 (S): CA 57.341 57.341 58.986 -1.645 RESID 24 (S): CB 63.800 63.800 63.422 0.378 RESID 24 (S): H 7.595 7.595 7.895 -0.300 RESID 25 (Y): N 120.790 120.790 118.800 1.990 RESID 25 (Y): HA 4.456 4.456 4.559 -0.103 RESID 25 (Y): CA 59.736 59.736 58.328 1.408 RESID 25 (Y): CB 38.069 38.069 39.456 -1.387 RESID 25 (Y): H 8.370 8.370 8.194 0.176 RESID 26 (A): N 122.684 122.684 124.735 -2.051 RESID 26 (A): HA 4.164 4.164 4.329 -0.165 RESID 26 (A): CA 54.000 54.000 52.210 1.790 RESID 26 (A): CB 18.900 18.900 19.183 -0.283 RESID 26 (A): H 8.405 8.405 7.739 0.666 RESID 27 (E): N 118.504 118.504 118.259 0.245 RESID 27 (E): HA 4.116 4.116 3.912 0.204 RESID 27 (E): CA 58.000 58.000 56.683 1.317 RESID 27 (E): CB 30.000 30.000 29.723 0.278 RESID 27 (E): H 7.988 7.988 8.162 -0.174 RESID 28 (Q): N 119.735 119.735 117.711 2.024 RESID 28 (Q): HA 4.224 4.224 4.113 0.111 RESID 28 (Q): CA 57.600 57.600 56.343 1.257 RESID 28 (Q): CB 29.400 29.400 28.963 0.437 RESID 28 (Q): H 8.282 8.282 8.151 0.131 RESID 29 (G): N 108.734 108.734 110.133 -1.399 RESID 29 (G): CA 46.400 46.400 44.861 1.540 RESID 29 (G): H 8.645 8.645 8.536 0.109 RESID 30 (K): N 120.800 120.800 121.626 -0.826 RESID 30 (K): HA 4.280 4.280 4.501 -0.221 RESID 30 (K): CA 57.992 57.992 55.600 2.392 RESID 30 (K): CB 29.800 29.800 34.749 -4.949 RESID 30 (K): H 8.140 8.140 8.058 0.082 RESID 31 (E): N 119.994 119.994 119.823 0.171 RESID 31 (E): HA 4.260 4.260 4.397 -0.137 RESID 31 (E): CA 59.400 59.400 56.247 3.153 RESID 31 (E): CB 32.521 32.521 31.237 1.284 RESID 31 (E): H 8.039 8.039 8.227 -0.188 RESID 32 (Y): N 119.254 119.254 122.726 -3.472 RESID 32 (Y): HA 4.630 4.630 4.633 -0.003 RESID 32 (Y): CA 58.020 58.020 58.032 -0.012 RESID 32 (Y): CB 39.160 39.160 39.083 0.077 RESID 32 (Y): H 7.994 7.994 8.506 -0.512 RESID 33 (I): N 121.600 121.600 120.408 1.192 RESID 33 (I): HA 4.024 4.024 3.976 0.048 RESID 33 (I): CA 62.100 62.100 61.581 0.519 RESID 33 (I): CB 38.300 38.300 37.976 0.324 RESID 33 (I): H 8.260 8.260 8.166 0.094 RESID 34 (T): N 115.849 115.849 119.104 -3.255 RESID 34 (T): HA 4.480 4.480 4.405 0.075 RESID 34 (T): CA 63.600 63.600 62.965 0.635 RESID 34 (T): CB 69.300 69.300 69.419 -0.119 RESID 34 (T): H 8.082 8.082 8.259 -0.177 RESID 35 (D): N 122.190 122.190 119.836 2.354 RESID 35 (D): HA 4.554 4.554 4.682 -0.128 RESID 35 (D): CA 55.400 55.400 53.569 1.831 RESID 35 (D): CB 41.500 41.500 41.795 -0.295 RESID 35 (D): H 8.102 8.102 7.957 0.145 RESID 36 (K): N 119.451 119.451 118.247 1.204 RESID 36 (K): HA 4.210 4.210 4.546 -0.336 RESID 36 (K): CA 56.500 56.500 55.715 0.785 RESID 36 (K): CB 32.500 32.500 33.342 -0.842 RESID 36 (K): H 7.983 7.983 8.321 -0.338 RESID 37 (A): N 123.038 123.038 123.861 -0.823 RESID 37 (A): HA 4.181 4.181 4.960 -0.779 RESID 37 (A): CA 53.600 53.600 51.733 1.867 RESID 37 (A): CB 18.800 18.800 20.891 -2.091 RESID 37 (A): H 8.241 8.241 8.753 -0.512 RESID 38 (D): N 118.323 118.323 119.725 -1.402 RESID 38 (D): HA 4.504 4.504 4.967 -0.463 RESID 38 (D): CA 55.100 55.100 53.932 1.168 RESID 38 (D): CB 41.000 41.000 43.253 -2.253 RESID 38 (D): H 8.144 8.144 8.627 -0.483 RESID 39 (K): N 120.011 120.011 120.612 -0.601 RESID 39 (K): HA 4.275 4.275 4.483 -0.208 RESID 39 (K): CA 56.900 56.900 55.978 0.922 RESID 39 (K): CB 32.754 32.754 33.596 -0.841 RESID 39 (K): H 7.960 7.960 8.308 -0.348 RESID 40 (V): N 119.113 119.113 119.705 -0.592 RESID 40 (V): HA 4.044 4.044 3.814 0.230 RESID 40 (V): CA 62.900 62.900 62.381 0.519 RESID 40 (V): CB 32.500 32.500 31.699 0.801 RESID 40 (V): H 7.948 7.948 7.887 0.061 RESID 41 (A): N 125.220 125.220 126.908 -1.688 RESID 41 (A): HA 4.294 4.294 4.614 -0.320 RESID 41 (A): CA 52.900 52.900 52.056 0.844 RESID 41 (A): CB 19.100 19.100 20.635 -1.535 RESID 41 (A): H 8.168 8.168 8.408 -0.240 RESID 42 (G): N 107.007 107.007 107.426 -0.419 RESID 42 (G): CA 45.400 45.400 44.752 0.648 RESID 42 (G): H 8.130 8.130 8.919 -0.789 RESID 43 (K): N 122.310 122.310 118.864 3.446 RESID 43 (K): HA 4.371 4.371 4.771 -0.400 RESID 43 (K): CA 56.000 56.000 55.669 0.331 RESID 43 (K): CB 33.000 33.000 35.087 -2.087 RESID 43 (K): H 8.253 8.253 8.767 -0.514 RESID 44 (V): N 120.734 120.734 118.239 2.495 RESID 44 (V): HA 4.140 4.140 4.752 -0.612 RESID 44 (V): CA 62.000 62.000 61.325 0.675 RESID 44 (V): CB 32.700 32.700 34.084 -1.383 RESID 44 (V): H 8.026 8.026 8.679 -0.653 RESID 45 (Q): N 124.893 124.893 120.159 4.734 RESID 45 (Q): HA 4.280 4.280 4.887 -0.607 RESID 45 (Q): CA 53.400 53.400 54.374 -0.974 RESID 45 (Q): CB 29.000 29.000 29.862 -0.862 RESID 45 (Q): H 8.385 8.385 8.459 -0.074 RESID 46 (P): HA 4.171 4.171 4.556 -0.385 RESID 46 (P): CA 61.800 61.800 62.838 -1.038 RESID 46 (P): CB 32.929 32.929 32.411 0.518 RESID 47 (E): N 123.526 123.526 118.527 4.999 RESID 47 (E): HA 4.260 4.260 4.545 -0.285 RESID 47 (E): CA 56.200 56.200 55.765 0.435 RESID 47 (E): CB 30.700 30.700 30.403 0.297 RESID 47 (E): H 8.039 8.039 8.102 -0.063 RESID 48 (D): N 122.131 122.131 119.163 2.968 RESID 48 (D): HA 4.598 4.598 4.635 -0.037 RESID 48 (D): CA 56.330 56.330 54.512 1.818 RESID 48 (D): CB 30.700 30.700 41.398 -10.698 RESID 48 (D): H 8.402 8.402 8.430 -0.028 RESID 49 (N): N 121.154 121.154 117.263 3.891 RESID 49 (N): HA 4.700 4.700 4.583 0.117 RESID 49 (N): CA 51.600 51.600 53.667 -2.067 RESID 49 (N): CB 41.573 41.573 38.926 2.647 RESID 49 (N): H 8.338 8.338 8.129 0.209 RESID 50 (K): N 120.660 120.660 120.619 0.041 RESID 50 (K): HA 4.299 4.299 4.372 -0.073 RESID 50 (K): H 8.247 8.247 8.530 -0.283 RESID 51 (G): N 108.915 108.915 110.489 -1.574 RESID 51 (G): CA 45.400 45.400 44.670 0.730 RESID 51 (G): H 8.320 8.320 7.981 0.339 RESID 52 (V): N 118.906 118.906 118.566 0.340 RESID 52 (V): HA 4.046 4.046 3.908 0.138 RESID 52 (V): CA 62.400 62.400 63.075 -0.675 RESID 52 (V): CB 32.500 32.500 32.202 0.298 RESID 52 (V): H 7.836 7.836 8.099 -0.263 RESID 53 (F): N 123.002 123.002 123.291 -0.289 RESID 53 (F): HA 4.648 4.648 4.519 0.129 RESID 53 (F): CA 57.600 57.600 58.095 -0.495 RESID 53 (F): CB 39.400 39.400 40.349 -0.948 RESID 53 (F): H 8.284 8.284 8.145 0.139 RESID 54 (Q): N 122.278 122.278 123.012 -0.734 RESID 54 (Q): HA 4.313 4.313 4.116 0.197 RESID 54 (Q): CA 55.800 55.800 56.483 -0.683 RESID 54 (Q): CB 29.500 29.500 29.445 0.056 RESID 54 (Q): H 8.223 8.223 8.537 -0.314 RESID 55 (G): N 109.285 109.285 107.189 2.096 RESID 55 (G): CA 45.200 45.200 44.672 0.528 RESID 55 (G): H 7.900 7.900 8.184 -0.284 RESID 56 (V): H 7.898 7.898 8.007 -0.109 RESID 57 (H): N 120.411 120.411 122.096 -1.685 RESID 57 (H): HA 4.249 4.249 4.873 -0.624 RESID 57 (H): H 8.529 8.529 8.265 0.264 RESID 58 (D): N 120.960 120.960 119.009 1.951 RESID 58 (D): HA 4.610 4.610 5.086 -0.476 RESID 58 (D): H 8.234 8.234 8.792 -0.558 RESID 59 (S): N 116.391 116.391 115.161 1.230 RESID 59 (S): HA 4.398 4.398 5.267 -0.869 RESID 59 (S): CA 58.500 58.500 57.470 1.030 RESID 59 (S): CB 63.700 63.700 65.726 -2.026 RESID 59 (S): H 8.248 8.248 8.624 -0.376 RESID 60 (A): N 125.620 125.620 122.584 3.036 RESID 60 (A): HA 4.308 4.308 4.655 -0.347 RESID 60 (A): CA 52.800 52.800 51.981 0.819 RESID 60 (A): CB 19.161 19.161 20.211 -1.050 RESID 60 (A): H 8.290 8.290 8.265 0.025 RESID 61 (E): N 119.550 119.550 118.879 0.671 RESID 61 (E): HA 4.251 4.251 4.898 -0.647 RESID 61 (E): CA 56.600 56.600 56.010 0.590 RESID 61 (E): CB 30.100 30.100 32.433 -2.333 RESID 61 (E): H 8.206 8.206 8.979 -0.773 RESID 62 (K): N 122.003 122.003 118.994 3.009 RESID 62 (K): HA 4.300 4.300 4.596 -0.296 RESID 62 (K): CA 56.800 56.800 55.964 0.836 RESID 62 (K): CB 32.900 32.900 33.773 -0.873 RESID 62 (K): H 8.157 8.157 8.459 -0.302 RESID 63 (G): N 109.728 109.728 107.758 1.970 RESID 63 (G): CA 45.300 45.300 44.888 0.412 RESID 63 (G): H 8.371 8.371 8.236 0.135 RESID 64 (K): N 120.537 120.537 118.076 2.461 RESID 64 (K): HA 4.340 4.340 3.957 0.383 RESID 64 (K): CA 56.200 56.200 57.390 -1.190 RESID 64 (K): CB 33.000 33.000 31.827 1.173 RESID 64 (K): H 8.078 8.078 7.523 0.555 RESID 65 (D): N 120.981 120.981 119.035 1.946 RESID 65 (D): HA 4.590 4.590 4.792 -0.202 RESID 65 (D): CA 54.300 54.300 53.712 0.588 RESID 65 (D): CB 41.200 41.200 42.530 -1.330 RESID 65 (D): H 8.336 8.336 8.362 -0.026 RESID 66 (N): N 119.056 119.056 118.521 0.535 RESID 66 (N): HA 4.691 4.691 4.988 -0.297 RESID 66 (N): CA 53.200 53.200 52.831 0.369 RESID 66 (N): CB 39.000 39.000 40.486 -1.486 RESID 66 (N): H 8.280 8.280 8.497 -0.217 RESID 67 (A): N 124.164 124.164 122.430 1.734 RESID 67 (A): HA 4.313 4.313 4.545 -0.232 RESID 67 (A): CA 52.724 52.724 52.158 0.566 RESID 67 (A): CB 19.171 19.171 19.989 -0.818 RESID 67 (A): H 8.248 8.248 8.354 -0.106 RESID 68 (E): N 119.599 119.599 119.847 -0.248 RESID 68 (E): HA 4.282 4.282 4.504 -0.222 RESID 68 (E): CA 56.812 56.812 56.369 0.443 RESID 68 (E): CB 30.126 30.126 30.384 -0.258 RESID 68 (E): H 8.295 8.295 8.351 -0.056 RESID 69 (G): N 109.616 109.616 109.432 0.184 RESID 69 (G): CA 45.440 45.440 44.967 0.473 RESID 69 (G): H 8.348 8.348 8.556 -0.208 RESID 70 (Q): N 119.476 119.476 118.211 1.265 RESID 70 (Q): HA 4.388 4.388 3.879 0.509 RESID 70 (Q): CA 55.860 55.860 56.686 -0.826 RESID 70 (Q): CB 29.500 29.500 29.012 0.488 RESID 70 (Q): H 8.200 8.200 8.132 0.068 RESID 71 (G): N 109.928 109.928 106.989 2.939 RESID 71 (G): CA 45.360 45.360 45.131 0.229 RESID 71 (G): H 8.438 8.438 8.292 0.146 RESID 72 (E): N 120.438 120.438 122.553 -2.115 RESID 72 (E): HA 4.398 4.398 4.250 0.148 RESID 72 (E): CA 56.400 56.400 57.932 -1.532 RESID 72 (E): CB 30.700 30.700 29.370 1.330 RESID 72 (E): H 8.296 8.296 8.356 -0.060 RESID 73 (S): N 117.699 117.699 118.365 -0.666 RESID 73 (S): HA 4.601 4.601 4.493 0.108 RESID 73 (S): CA 58.011 58.011 57.641 0.370 RESID 73 (S): CB 64.816 64.816 63.953 0.863 RESID 73 (S): H 8.666 8.666 8.195 0.471 RESID 74 (L): N 125.422 125.422 123.186 2.236 RESID 74 (L): HA 4.241 4.241 4.156 0.085 RESID 74 (L): CA 57.723 57.723 56.811 0.912 RESID 74 (L): CB 42.155 42.155 41.556 0.599 RESID 74 (L): H 8.899 8.899 8.779 0.120 RESID 75 (A): N 120.685 120.685 122.330 -1.645 RESID 75 (A): HA 4.021 4.021 3.883 0.138 RESID 75 (A): CA 54.800 54.800 55.086 -0.286 RESID 75 (A): CB 18.600 18.600 18.154 0.446 RESID 75 (A): H 8.389 8.389 8.217 0.172 RESID 76 (D): N 117.754 117.754 118.281 -0.527 RESID 76 (D): HA 4.434 4.434 4.270 0.164 RESID 76 (D): CA 56.700 56.700 58.131 -1.431 RESID 76 (D): CB 40.683 40.683 40.677 0.006 RESID 76 (D): H 7.777 7.777 7.894 -0.117 RESID 77 (Q): N 119.402 119.402 117.605 1.797 RESID 77 (Q): HA 4.221 4.221 4.022 0.199 RESID 77 (Q): CA 57.844 57.844 58.707 -0.863 RESID 77 (Q): CB 29.602 29.602 28.427 1.175 RESID 77 (Q): H 8.038 8.038 8.001 0.037 RESID 78 (A): N 121.376 121.376 122.612 -1.236 RESID 78 (A): HA 4.171 4.171 4.110 0.061 RESID 78 (A): CA 54.550 54.550 54.761 -0.211 RESID 78 (A): CB 18.854 18.854 18.299 0.555 RESID 78 (A): H 8.427 8.427 7.421 1.006 RESID 79 (R): N 117.905 117.905 118.330 -0.425 RESID 79 (R): HA 4.018 4.018 4.047 -0.029 RESID 79 (R): CA 59.293 59.293 58.841 0.452 RESID 79 (R): CB 30.159 30.159 29.595 0.564 RESID 79 (R): H 8.031 8.031 8.206 -0.175 RESID 80 (D): N 120.290 120.290 119.773 0.517 RESID 80 (D): HA 4.561 4.561 4.455 0.106 RESID 80 (D): CA 56.276 56.276 57.645 -1.369 RESID 80 (D): CB 40.500 40.500 40.967 -0.467 RESID 80 (D): H 8.126 8.126 8.191 -0.065 RESID 81 (Y): N 120.191 120.191 120.134 0.057 RESID 81 (Y): HA 4.340 4.340 4.274 0.066 RESID 81 (Y): CA 61.119 61.119 61.144 -0.025 RESID 81 (Y): CB 38.500 38.500 38.713 -0.213 RESID 81 (Y): H 8.250 8.250 7.670 0.580 RESID 82 (M): N 117.996 117.996 119.655 -1.659 RESID 82 (M): HA 4.222 4.222 4.060 0.162 RESID 82 (M): CA 58.618 58.618 60.070 -1.452 RESID 82 (M): CB 32.875 32.875 32.495 0.380 RESID 82 (M): H 8.354 8.354 8.528 -0.174 RESID 83 (G): N 106.902 106.902 104.641 2.261 RESID 83 (G): CA 47.200 47.200 46.868 0.332 RESID 83 (G): H 8.365 8.365 7.895 0.470 RESID 84 (A): N 124.830 124.830 123.599 1.231 RESID 84 (A): HA 4.318 4.318 4.263 0.055 RESID 84 (A): CA 54.278 54.278 53.966 0.312 RESID 84 (A): CB 18.569 18.569 18.215 0.354 RESID 84 (A): H 7.950 7.950 7.418 0.532 RESID 85 (A): N 120.542 120.542 121.788 -1.246 RESID 85 (A): HA 4.037 4.037 3.864 0.173 RESID 85 (A): CA 54.979 54.979 55.115 -0.136 RESID 85 (A): CB 18.500 18.500 18.312 0.188 RESID 85 (A): H 8.274 8.274 8.047 0.227 RESID 86 (K): N 116.920 116.920 117.810 -0.890 RESID 86 (K): HA 3.887 3.887 3.931 -0.044 RESID 86 (K): CA 60.060 60.060 59.508 0.552 RESID 86 (K): CB 32.300 32.300 31.961 0.339 RESID 86 (K): H 8.265 8.265 7.723 0.542 RESID 87 (S): N 113.664 113.664 114.843 -1.179 RESID 87 (S): HA 4.312 4.312 4.188 0.124 RESID 87 (S): CA 61.330 61.330 60.865 0.465 RESID 87 (S): CB 62.900 62.900 62.828 0.072 RESID 87 (S): H 7.926 7.926 7.623 0.303 RESID 88 (K): N 120.310 120.310 122.139 -1.829 RESID 88 (K): HA 4.386 4.386 4.103 0.283 RESID 88 (K): CA 57.344 57.344 58.855 -1.511 RESID 88 (K): CB 31.800 31.800 32.366 -0.566 RESID 88 (K): H 7.859 7.859 7.665 0.194 RESID 89 (L): N 119.648 119.648 121.195 -1.547 RESID 89 (L): HA 4.101 4.101 4.000 0.101 RESID 89 (L): CA 58.067 58.067 57.708 0.359 RESID 89 (L): CB 41.500 41.500 41.084 0.416 RESID 89 (L): H 8.158 8.158 8.246 -0.088 RESID 90 (N): N 117.422 117.422 117.443 -0.021 RESID 90 (N): HA 4.398 4.398 4.326 0.072 RESID 90 (N): CA 57.059 57.059 56.687 0.372 RESID 90 (N): CB 38.500 38.500 38.438 0.062 RESID 90 (N): H 8.240 8.240 7.888 0.352 RESID 91 (D): N 119.945 119.945 119.428 0.517 RESID 91 (D): HA 4.441 4.441 4.364 0.077 RESID 91 (D): CA 57.344 57.344 57.663 -0.319 RESID 91 (D): CB 40.300 40.300 40.691 -0.391 RESID 91 (D): H 8.111 8.111 7.677 0.434 RESID 92 (A): N 123.226 123.226 122.050 1.176 RESID 92 (A): HA 4.174 4.174 4.183 -0.009 RESID 92 (A): CA 55.373 55.373 54.770 0.603 RESID 92 (A): CB 18.300 18.300 18.405 -0.105 RESID 92 (A): H 8.240 8.240 7.436 0.804 RESID 93 (V): N 117.940 117.940 119.259 -1.319 RESID 93 (V): HA 3.599 3.599 3.525 0.074 RESID 93 (V): CA 66.893 66.893 66.833 0.060 RESID 93 (V): CB 31.613 31.613 31.528 0.085 RESID 93 (V): H 8.410 8.410 8.152 0.258 RESID 94 (E): N 120.610 120.610 118.991 1.619 RESID 94 (E): HA 4.050 4.050 3.975 0.075 RESID 94 (E): CA 59.600 59.600 58.923 0.677 RESID 94 (E): CB 29.600 29.600 29.165 0.435 RESID 94 (E): H 8.289 8.289 7.978 0.311 RESID 95 (Y): N 120.241 120.241 118.780 1.461 RESID 95 (Y): HA 4.270 4.270 4.219 0.051 RESID 95 (Y): CA 61.300 61.300 61.794 -0.494 RESID 95 (Y): CB 38.700 38.700 38.869 -0.169 RESID 95 (Y): H 8.186 8.186 7.382 0.804 RESID 96 (V): N 116.942 116.942 118.482 -1.540 RESID 96 (V): HA 3.546 3.546 3.612 -0.066 RESID 96 (V): CA 66.070 66.070 66.279 -0.209 RESID 96 (V): CB 31.745 31.745 31.499 0.246 RESID 96 (V): H 8.394 8.394 8.190 0.204 RESID 97 (S): N 113.924 113.924 114.897 -0.973 RESID 97 (S): HA 4.145 4.145 4.162 -0.017 RESID 97 (S): CA 61.393 61.393 61.243 0.150 RESID 97 (S): CB 63.415 63.415 62.688 0.727 RESID 97 (S): H 8.433 8.433 8.622 -0.189 RESID 98 (G): N 107.509 107.509 108.611 -1.102 RESID 98 (G): CA 46.298 46.298 46.134 0.164 RESID 98 (G): H 7.899 7.899 7.618 0.281 RESID 99 (R): N 119.471 119.471 120.475 -1.004 RESID 99 (R): HA 4.268 4.268 4.253 0.015 RESID 99 (R): CA 56.527 56.527 56.069 0.458 RESID 99 (R): CB 30.300 30.300 30.659 -0.359 RESID 99 (R): H 7.696 7.696 7.778 -0.082 RESID 100 (V): N 117.316 117.316 122.886 -5.570 RESID 100 (V): HA 3.960 3.960 3.897 0.063 RESID 100 (V): CA 63.400 63.400 61.620 1.780 RESID 100 (V): CB 32.320 32.320 30.176 2.144 RESID 100 (V): H 7.906 7.906 7.246 0.660 RESID 101 (H): N 119.155 119.155 124.031 -4.876 RESID 101 (H): HA 4.701 4.701 4.256 0.445 RESID 101 (H): CA 56.200 56.200 57.905 -1.705 RESID 101 (H): CB 30.048 30.048 29.890 0.158 RESID 101 (H): H 8.130 8.130 8.249 -0.119 RESID 102 (G): N 109.145 109.145 111.578 -2.433 RESID 102 (G): CA 45.333 45.333 44.873 0.460 RESID 102 (G): H 8.086 8.086 8.597 -0.511 RESID 103 (E): N 119.345 119.345 118.912 0.433 RESID 103 (E): HA 4.330 4.330 4.519 -0.189 RESID 103 (E): CA 62.300 62.300 55.474 6.826 RESID 103 (E): CB 32.754 32.754 32.286 0.468 RESID 103 (E): H 7.932 7.932 8.111 -0.179 RESID 104 (E): N 122.105 122.105 118.919 3.186 RESID 104 (E): HA 4.272 4.272 4.526 -0.254 RESID 104 (E): CA 56.232 56.232 55.928 0.304 RESID 104 (E): CB 30.500 30.500 31.383 -0.883 RESID 104 (E): H 8.325 8.325 8.392 -0.067 RESID 105 (D): N 124.188 124.188 119.641 4.547 RESID 105 (D): HA 4.610 4.610 4.919 -0.309 RESID 105 (D): CA 54.520 54.520 52.946 1.574 RESID 105 (D): CB 40.700 40.700 41.196 -0.496 RESID 105 (D): H 8.077 8.077 8.463 -0.386 RESID 106 (P): HA 4.484 4.484 4.511 -0.027 RESID 106 (P): CA 63.824 63.824 63.030 0.794 RESID 106 (P): CB 32.200 32.200 32.239 -0.039 RESID 107 (T): N 111.950 111.950 111.510 0.440 RESID 107 (T): HA 4.273 4.273 4.369 -0.096 RESID 107 (T): CA 62.700 62.700 62.332 0.368 RESID 107 (T): CB 69.400 69.400 69.946 -0.546 RESID 107 (T): H 8.339 8.339 7.890 0.449 RESID 108 (K): N 123.349 123.349 125.116 -1.767 RESID 108 (K): HA 4.357 4.357 4.434 -0.077 RESID 108 (K): CA 56.000 56.000 55.965 0.035 RESID 108 (K): CB 32.800 32.800 33.778 -0.978 RESID 108 (K): H 7.727 7.727 8.570 -0.843 N HA C CA CB H RESID 4 (A): 1.994 0.119 ----- 0.706 0.041 0.310 RESID 5 (G): -0.173 ----- ----- -0.203 ----- -1.578 RESID 6 (R): -1.944 -0.797 ----- ----- ----- -0.983 RESID 7 (K): 2.439 -0.697 ----- 0.501 -2.018 -1.107 RESID 8 (G): ----- ----- ----- ----- ----- -0.392 RESID 9 (F): 2.263 -0.775 ----- -2.911 -1.330 -1.412 RESID 10 (G): 11.617 ----- ----- 0.364 ----- -0.556 RESID 11 (E): 0.329 0.288 ----- -0.126 1.591 -0.152 RESID 12 (K): 1.459 -0.230 ----- 0.840 0.007 0.336 RESID 13 (A): -1.840 -0.259 ----- 1.172 -0.551 -0.293 RESID 14 (S): -0.449 0.083 ----- 0.098 -0.006 -0.057 RESID 15 (E): 2.941 -0.193 ----- -7.939 -0.519 -0.123 RESID 16 (A): 0.623 -0.638 ----- 0.456 -0.242 -0.532 RESID 17 (L): 1.126 -0.356 ----- -0.658 -0.199 -0.640 RESID 18 (K): 3.075 -0.368 ----- -1.011 -2.015 -0.016 RESID 19 (P): ----- -0.233 ----- 0.071 -0.330 ----- RESID 20 (D): 1.949 -0.532 ----- 0.558 -0.644 -0.170 RESID 21 (S): -1.674 -0.539 ----- 0.753 -1.001 -0.269 RESID 22 (Q): -0.340 -0.434 ----- ----- ----- -0.348 RESID 23 (K): 1.331 -0.070 ----- -0.629 -2.174 -0.195 RESID 24 (S): 10.887 0.231 ----- -1.645 0.378 -0.300 RESID 25 (Y): 1.990 -0.103 ----- 1.408 -1.387 0.176 RESID 26 (A): -2.051 -0.165 ----- 1.790 -0.283 0.666 RESID 27 (E): 0.245 0.204 ----- 1.317 0.278 -0.174 RESID 28 (Q): 2.024 0.111 ----- 1.257 0.437 0.131 RESID 29 (G): -1.399 ----- ----- 1.540 ----- 0.109 RESID 30 (K): -0.826 -0.221 ----- 2.392 -4.949 0.082 RESID 31 (E): 0.171 -0.137 ----- 3.153 1.284 -0.188 RESID 32 (Y): -3.472 -0.003 ----- -0.012 0.077 -0.512 RESID 33 (I): 1.192 0.048 ----- 0.519 0.324 0.094 RESID 34 (T): -3.255 0.075 ----- 0.635 -0.119 -0.177 RESID 35 (D): 2.354 -0.128 ----- 1.831 -0.295 0.145 RESID 36 (K): 1.204 -0.336 ----- 0.785 -0.842 -0.338 RESID 37 (A): -0.823 -0.779 ----- 1.867 -2.091 -0.512 RESID 38 (D): -1.402 -0.463 ----- 1.168 -2.253 -0.483 RESID 39 (K): -0.601 -0.208 ----- 0.922 -0.841 -0.348 RESID 40 (V): -0.592 0.230 ----- 0.519 0.801 0.061 RESID 41 (A): -1.688 -0.320 ----- 0.844 -1.535 -0.240 RESID 42 (G): -0.419 ----- ----- 0.648 ----- -0.789 RESID 43 (K): 3.446 -0.400 ----- 0.331 -2.087 -0.514 RESID 44 (V): 2.495 -0.612 ----- 0.675 -1.383 -0.653 RESID 45 (Q): 4.734 -0.607 ----- -0.974 -0.862 -0.074 RESID 46 (P): ----- -0.385 ----- -1.038 0.518 ----- RESID 47 (E): 4.999 -0.285 ----- 0.435 0.297 -0.063 RESID 48 (D): 2.968 -0.037 ----- 1.818 -10.698 -0.028 RESID 49 (N): 3.891 0.117 ----- -2.067 2.647 0.209 RESID 50 (K): 0.041 -0.073 ----- ----- ----- -0.283 RESID 51 (G): -1.574 ----- ----- 0.730 ----- 0.339 RESID 52 (V): 0.340 0.138 ----- -0.675 0.298 -0.263 RESID 53 (F): -0.289 0.129 ----- -0.495 -0.948 0.139 RESID 54 (Q): -0.734 0.197 ----- -0.683 0.056 -0.314 RESID 55 (G): 2.096 ----- ----- 0.528 ----- -0.284 RESID 56 (V): ----- ----- ----- ----- ----- -0.109 RESID 57 (H): -1.685 -0.624 ----- ----- ----- 0.264 RESID 58 (D): 1.951 -0.476 ----- ----- ----- -0.558 RESID 59 (S): 1.230 -0.869 ----- 1.030 -2.026 -0.376 RESID 60 (A): 3.036 -0.347 ----- 0.819 -1.050 0.025 RESID 61 (E): 0.671 -0.647 ----- 0.590 -2.333 -0.773 RESID 62 (K): 3.009 -0.296 ----- 0.836 -0.873 -0.302 RESID 63 (G): 1.970 ----- ----- 0.412 ----- 0.135 RESID 64 (K): 2.461 0.383 ----- -1.190 1.173 0.555 RESID 65 (D): 1.946 -0.202 ----- 0.588 -1.330 -0.026 RESID 66 (N): 0.535 -0.297 ----- 0.369 -1.486 -0.217 RESID 67 (A): 1.734 -0.232 ----- 0.566 -0.818 -0.106 RESID 68 (E): -0.248 -0.222 ----- 0.443 -0.258 -0.056 RESID 69 (G): 0.184 ----- ----- 0.473 ----- -0.208 RESID 70 (Q): 1.265 0.509 ----- -0.826 0.488 0.068 RESID 71 (G): 2.939 ----- ----- 0.229 ----- 0.146 RESID 72 (E): -2.115 0.148 ----- -1.532 1.330 -0.060 RESID 73 (S): -0.666 0.108 ----- 0.370 0.863 0.471 RESID 74 (L): 2.236 0.085 ----- 0.912 0.599 0.120 RESID 75 (A): -1.645 0.138 ----- -0.286 0.446 0.172 RESID 76 (D): -0.527 0.164 ----- -1.431 0.006 -0.117 RESID 77 (Q): 1.797 0.199 ----- -0.863 1.175 0.037 RESID 78 (A): -1.236 0.061 ----- -0.211 0.555 1.006 RESID 79 (R): -0.425 -0.029 ----- 0.452 0.564 -0.175 RESID 80 (D): 0.517 0.106 ----- -1.369 -0.467 -0.065 RESID 81 (Y): 0.057 0.066 ----- -0.025 -0.213 0.580 RESID 82 (M): -1.659 0.162 ----- -1.452 0.380 -0.174 RESID 83 (G): 2.261 ----- ----- 0.332 ----- 0.470 RESID 84 (A): 1.231 0.055 ----- 0.312 0.354 0.532 RESID 85 (A): -1.246 0.173 ----- -0.136 0.188 0.227 RESID 86 (K): -0.890 -0.044 ----- 0.552 0.339 0.542 RESID 87 (S): -1.179 0.124 ----- 0.465 0.072 0.303 RESID 88 (K): -1.829 0.283 ----- -1.511 -0.566 0.194 RESID 89 (L): -1.547 0.101 ----- 0.359 0.416 -0.088 RESID 90 (N): -0.021 0.072 ----- 0.372 0.062 0.352 RESID 91 (D): 0.517 0.077 ----- -0.319 -0.391 0.434 RESID 92 (A): 1.176 -0.009 ----- 0.603 -0.105 0.804 RESID 93 (V): -1.319 0.074 ----- 0.060 0.085 0.258 RESID 94 (E): 1.619 0.075 ----- 0.677 0.435 0.311 RESID 95 (Y): 1.461 0.051 ----- -0.494 -0.169 0.804 RESID 96 (V): -1.540 -0.066 ----- -0.209 0.246 0.204 RESID 97 (S): -0.973 -0.017 ----- 0.150 0.727 -0.189 RESID 98 (G): -1.102 ----- ----- 0.164 ----- 0.281 RESID 99 (R): -1.004 0.015 ----- 0.458 -0.359 -0.082 RESID 100 (V): -5.570 0.063 ----- 1.780 2.144 0.660 RESID 101 (H): -4.876 0.445 ----- -1.705 0.158 -0.119 RESID 102 (G): -2.433 ----- ----- 0.460 ----- -0.511 RESID 103 (E): 0.433 -0.189 ----- 6.826 0.468 -0.179 RESID 104 (E): 3.186 -0.254 ----- 0.304 -0.883 -0.067 RESID 105 (D): 4.547 -0.309 ----- 1.574 -0.496 -0.386 RESID 106 (P): ----- -0.027 ----- 0.794 -0.039 ----- RESID 107 (T): 0.440 -0.096 ----- 0.368 -0.546 0.449 RESID 108 (K): -1.767 -0.077 ----- 0.035 -0.978 -0.843 DATA CS_STAT_INFO N RMS: 2.561 ppm Count: 100 Average Difference: -0.576 +/- 2.508 ppm DATA CS_STAT_INFO HA RMS: 0.328 ppm Count: 118 Average Difference: 0.107 +/- 0.311 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.459 ppm Count: 98 Average Difference: -0.232 +/- 1.448 ppm DATA CS_STAT_INFO CB RMS: 1.614 ppm Count: 86 Average Difference: 0.403 +/- 1.572 ppm DATA CS_STAT_INFO HN RMS: 0.442 ppm Count: 103 Average Difference: 0.079 +/- 0.438 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 3 (D): HA 4.610 4.610 4.606 0.004 RESID 3 (D): H 8.330 8.330 8.815 -0.485 RESID 4 (A): N 124.218 124.218 123.555 0.663 RESID 4 (A): HA 4.260 4.260 5.011 -0.751 RESID 4 (A): CA 53.000 53.000 52.225 0.775 RESID 4 (A): CB 18.965 18.965 21.145 -2.180 RESID 4 (A): H 8.180 8.180 8.389 -0.209 RESID 5 (G): N 107.349 107.349 109.321 -1.972 RESID 5 (G): CA 45.100 45.100 45.224 -0.124 RESID 5 (G): H 8.344 8.344 8.322 0.022 RESID 6 (R): N 119.351 119.351 120.594 -1.243 RESID 6 (R): HA 4.270 4.270 4.150 0.120 RESID 6 (R): H 7.971 7.971 8.296 -0.325 RESID 7 (K): N 122.700 122.700 121.623 1.077 RESID 7 (K): HA 4.280 4.280 4.430 -0.150 RESID 7 (K): CA 56.400 56.400 55.556 0.844 RESID 7 (K): CB 32.900 32.900 33.553 -0.653 RESID 7 (K): H 8.034 8.034 8.281 -0.247 RESID 8 (G): H 8.340 8.340 8.636 -0.296 RESID 9 (F): N 122.017 122.017 117.970 4.047 RESID 9 (F): HA 4.620 4.620 5.468 -0.848 RESID 9 (F): CA 56.000 56.000 56.781 -0.781 RESID 9 (F): CB 39.950 39.950 41.502 -1.552 RESID 9 (F): H 8.093 8.093 9.071 -0.978 RESID 10 (G): N 120.389 120.389 109.075 11.314 RESID 10 (G): CA 45.554 45.554 44.580 0.974 RESID 10 (G): H 7.996 7.996 8.668 -0.672 RESID 11 (E): N 120.847 120.847 121.547 -0.700 RESID 11 (E): HA 4.260 4.260 4.774 -0.514 RESID 11 (E): CA 57.061 57.061 56.080 0.981 RESID 11 (E): CB 30.200 30.200 30.920 -0.720 RESID 11 (E): H 8.168 8.168 8.538 -0.370 RESID 12 (K): N 121.524 121.524 121.902 -0.378 RESID 12 (K): HA 4.280 4.280 4.829 -0.549 RESID 12 (K): CA 56.552 56.552 55.776 0.776 RESID 12 (K): CB 32.800 32.800 33.688 -0.888 RESID 12 (K): H 8.273 8.273 8.618 -0.345 RESID 13 (A): N 124.765 124.765 122.842 1.923 RESID 13 (A): HA 4.260 4.260 4.880 -0.620 RESID 13 (A): CA 53.056 53.056 51.275 1.781 RESID 13 (A): CB 18.900 18.900 20.778 -1.878 RESID 13 (A): H 8.288 8.288 8.801 -0.513 RESID 14 (S): N 114.047 114.047 115.255 -1.208 RESID 14 (S): HA 4.342 4.342 4.957 -0.615 RESID 14 (S): CA 58.918 58.918 58.262 0.656 RESID 14 (S): CB 63.539 63.539 64.907 -1.369 RESID 14 (S): H 8.145 8.145 8.756 -0.611 RESID 15 (E): N 122.145 122.145 122.209 -0.064 RESID 15 (E): HA 4.260 4.260 5.155 -0.895 RESID 15 (E): CA 48.017 48.017 55.426 -7.409 RESID 15 (E): CB 30.341 30.341 31.799 -1.458 RESID 15 (E): H 8.223 8.223 8.662 -0.439 RESID 16 (A): N 123.491 123.491 124.705 -1.214 RESID 16 (A): HA 4.284 4.284 4.590 -0.306 RESID 16 (A): CA 52.500 52.500 51.959 0.541 RESID 16 (A): CB 19.200 19.200 19.814 -0.614 RESID 16 (A): H 8.033 8.033 8.408 -0.375 RESID 17 (L): N 120.066 120.066 122.568 -2.502 RESID 17 (L): HA 4.334 4.334 4.578 -0.244 RESID 17 (L): CA 54.900 54.900 56.025 -1.125 RESID 17 (L): CB 42.300 42.300 43.549 -1.249 RESID 17 (L): H 7.901 7.901 8.266 -0.365 RESID 18 (K): N 122.658 122.658 124.635 -1.977 RESID 18 (K): HA 4.280 4.280 4.597 -0.317 RESID 18 (K): CA 54.000 54.000 55.365 -1.365 RESID 18 (K): CB 32.637 32.637 33.510 -0.873 RESID 18 (K): H 8.081 8.081 8.364 -0.283 RESID 19 (P): HA 4.427 4.427 4.671 -0.244 RESID 19 (P): CA 63.300 63.300 62.883 0.416 RESID 19 (P): CB 31.900 31.900 32.998 -1.098 RESID 20 (D): N 119.912 119.912 121.584 -1.672 RESID 20 (D): HA 4.571 4.571 4.869 -0.298 RESID 20 (D): CA 54.500 54.500 54.009 0.491 RESID 20 (D): CB 40.900 40.900 41.156 -0.256 RESID 20 (D): H 8.398 8.398 8.700 -0.302 RESID 21 (S): N 115.552 115.552 116.023 -0.471 RESID 21 (S): HA 4.513 4.513 5.018 -0.505 RESID 21 (S): CA 58.726 58.726 57.763 0.963 RESID 21 (S): CB 63.709 63.709 66.014 -2.305 RESID 21 (S): H 8.113 8.113 8.013 0.100 RESID 22 (Q): N 119.920 119.920 121.303 -1.383 RESID 22 (Q): HA 4.280 4.280 4.467 -0.187 RESID 22 (Q): H 8.224 8.224 8.415 -0.191 RESID 23 (K): N 121.734 121.734 123.120 -1.386 RESID 23 (K): HA 4.280 4.280 4.762 -0.482 RESID 23 (K): CA 56.173 56.173 55.819 0.354 RESID 23 (K): CB 30.593 30.593 33.453 -2.860 RESID 23 (K): H 8.415 8.415 8.451 -0.036 RESID 24 (S): N 126.408 126.408 115.236 11.172 RESID 24 (S): HA 4.510 4.510 4.545 -0.035 RESID 24 (S): CA 57.341 57.341 57.745 -0.404 RESID 24 (S): CB 63.800 63.800 64.390 -0.590 RESID 24 (S): H 7.595 7.595 8.277 -0.682 RESID 25 (Y): N 120.790 120.790 119.601 1.189 RESID 25 (Y): HA 4.456 4.456 5.068 -0.612 RESID 25 (Y): CA 59.736 59.736 57.824 1.913 RESID 25 (Y): CB 38.069 38.069 39.286 -1.217 RESID 25 (Y): H 8.370 8.370 7.957 0.413 RESID 26 (A): N 122.684 122.684 126.297 -3.613 RESID 26 (A): HA 4.164 4.164 4.362 -0.198 RESID 26 (A): CA 54.000 54.000 52.359 1.641 RESID 26 (A): CB 18.900 18.900 19.302 -0.402 RESID 26 (A): H 8.405 8.405 8.462 -0.057 RESID 27 (E): N 118.504 118.504 118.076 0.428 RESID 27 (E): HA 4.116 4.116 4.212 -0.096 RESID 27 (E): CA 58.000 58.000 56.841 1.159 RESID 27 (E): CB 30.000 30.000 29.814 0.186 RESID 27 (E): H 7.988 7.988 8.232 -0.244 RESID 28 (Q): N 119.735 119.735 118.279 1.456 RESID 28 (Q): HA 4.224 4.224 4.347 -0.123 RESID 28 (Q): CA 57.600 57.600 55.851 1.749 RESID 28 (Q): CB 29.400 29.400 30.462 -1.062 RESID 28 (Q): H 8.282 8.282 8.395 -0.113 RESID 29 (G): N 108.734 108.734 109.996 -1.262 RESID 29 (G): CA 46.400 46.400 44.679 1.721 RESID 29 (G): H 8.645 8.645 7.938 0.707 RESID 30 (K): N 120.800 120.800 121.763 -0.963 RESID 30 (K): HA 4.280 4.280 4.207 0.073 RESID 30 (K): CA 57.992 57.992 55.800 2.192 RESID 30 (K): CB 29.800 29.800 32.668 -2.868 RESID 30 (K): H 8.140 8.140 8.235 -0.095 RESID 31 (E): N 119.994 119.994 122.322 -2.328 RESID 31 (E): HA 4.260 4.260 4.392 -0.132 RESID 31 (E): CA 59.400 59.400 56.148 3.252 RESID 31 (E): CB 32.521 32.521 30.111 2.410 RESID 31 (E): H 8.039 8.039 8.116 -0.077 RESID 32 (Y): N 119.254 119.254 123.846 -4.592 RESID 32 (Y): HA 4.630 4.630 4.746 -0.116 RESID 32 (Y): CA 58.020 58.020 57.711 0.309 RESID 32 (Y): CB 39.160 39.160 39.076 0.084 RESID 32 (Y): H 7.994 7.994 8.565 -0.571 RESID 33 (I): N 121.600 121.600 119.928 1.672 RESID 33 (I): HA 4.024 4.024 4.764 -0.740 RESID 33 (I): CA 62.100 62.100 60.261 1.839 RESID 33 (I): CB 38.300 38.300 40.285 -1.985 RESID 33 (I): H 8.260 8.260 8.385 -0.125 RESID 34 (T): N 115.849 115.849 115.462 0.387 RESID 34 (T): HA 4.480 4.480 4.430 0.050 RESID 34 (T): CA 63.600 63.600 63.276 0.324 RESID 34 (T): CB 69.300 69.300 69.302 -0.002 RESID 34 (T): H 8.082 8.082 8.672 -0.590 RESID 35 (D): N 122.190 122.190 120.612 1.578 RESID 35 (D): HA 4.554 4.554 4.779 -0.225 RESID 35 (D): CA 55.400 55.400 53.707 1.693 RESID 35 (D): CB 41.500 41.500 42.331 -0.831 RESID 35 (D): H 8.102 8.102 8.251 -0.149 RESID 36 (K): N 119.451 119.451 123.919 -4.468 RESID 36 (K): HA 4.210 4.210 4.634 -0.424 RESID 36 (K): CA 56.500 56.500 55.227 1.273 RESID 36 (K): CB 32.500 32.500 35.075 -2.575 RESID 36 (K): H 7.983 7.983 8.361 -0.378 RESID 37 (A): N 123.038 123.038 126.089 -3.051 RESID 37 (A): HA 4.181 4.181 4.227 -0.046 RESID 37 (A): CA 53.600 53.600 53.242 0.357 RESID 37 (A): CB 18.800 18.800 18.997 -0.197 RESID 37 (A): H 8.241 8.241 8.510 -0.269 RESID 38 (D): N 118.323 118.323 121.841 -3.518 RESID 38 (D): HA 4.504 4.504 4.627 -0.123 RESID 38 (D): CA 55.100 55.100 54.731 0.369 RESID 38 (D): CB 41.000 41.000 41.704 -0.704 RESID 38 (D): H 8.144 8.144 8.374 -0.230 RESID 39 (K): N 120.011 120.011 119.939 0.072 RESID 39 (K): HA 4.275 4.275 4.542 -0.267 RESID 39 (K): CA 56.900 56.900 56.482 0.418 RESID 39 (K): CB 32.754 32.754 33.829 -1.075 RESID 39 (K): H 7.960 7.960 8.469 -0.509 RESID 40 (V): N 119.113 119.113 118.649 0.464 RESID 40 (V): HA 4.044 4.044 3.764 0.280 RESID 40 (V): CA 62.900 62.900 62.676 0.224 RESID 40 (V): CB 32.500 32.500 32.138 0.362 RESID 40 (V): H 7.948 7.948 8.059 -0.111 RESID 41 (A): N 125.220 125.220 126.095 -0.875 RESID 41 (A): HA 4.294 4.294 4.137 0.157 RESID 41 (A): CA 52.900 52.900 52.352 0.548 RESID 41 (A): CB 19.100 19.100 18.501 0.599 RESID 41 (A): H 8.168 8.168 8.529 -0.361 RESID 42 (G): N 107.007 107.007 107.543 -0.536 RESID 42 (G): CA 45.400 45.400 45.232 0.168 RESID 42 (G): H 8.130 8.130 7.771 0.359 RESID 43 (K): N 122.310 122.310 122.808 -0.498 RESID 43 (K): HA 4.371 4.371 4.550 -0.179 RESID 43 (K): CA 56.000 56.000 55.469 0.530 RESID 43 (K): CB 33.000 33.000 33.390 -0.390 RESID 43 (K): H 8.253 8.253 8.338 -0.085 RESID 44 (V): N 120.734 120.734 120.122 0.612 RESID 44 (V): HA 4.140 4.140 3.738 0.402 RESID 44 (V): CA 62.000 62.000 62.724 -0.724 RESID 44 (V): CB 32.700 32.700 30.756 1.944 RESID 44 (V): H 8.026 8.026 7.981 0.045 RESID 45 (Q): N 124.893 124.893 121.742 3.151 RESID 45 (Q): HA 4.280 4.280 4.202 0.078 RESID 45 (Q): CA 53.400 53.400 56.243 -2.843 RESID 45 (Q): CB 29.000 29.000 28.797 0.203 RESID 45 (Q): H 8.385 8.385 8.385 -0.000 RESID 46 (P): HA 4.171 4.171 4.511 -0.340 RESID 46 (P): CA 61.800 61.800 63.005 -1.205 RESID 46 (P): CB 32.929 32.929 32.320 0.609 RESID 47 (E): N 123.526 123.526 118.176 5.350 RESID 47 (E): HA 4.260 4.260 4.498 -0.238 RESID 47 (E): CA 56.200 56.200 55.811 0.389 RESID 47 (E): CB 30.700 30.700 30.542 0.158 RESID 47 (E): H 8.039 8.039 8.295 -0.256 RESID 48 (D): N 122.131 122.131 118.167 3.964 RESID 48 (D): HA 4.598 4.598 4.912 -0.314 RESID 48 (D): CA 56.330 56.330 53.555 2.775 RESID 48 (D): CB 30.700 30.700 42.894 -12.194 RESID 48 (D): H 8.402 8.402 8.367 0.035 RESID 49 (N): N 121.154 121.154 117.816 3.338 RESID 49 (N): HA 4.700 4.700 4.794 -0.094 RESID 49 (N): CA 51.600 51.600 53.346 -1.746 RESID 49 (N): CB 41.573 41.573 39.783 1.790 RESID 49 (N): H 8.338 8.338 8.488 -0.150 RESID 50 (K): N 120.660 120.660 119.075 1.585 RESID 50 (K): HA 4.299 4.299 4.158 0.141 RESID 50 (K): H 8.247 8.247 8.282 -0.035 RESID 51 (G): N 108.915 108.915 110.753 -1.838 RESID 51 (G): CA 45.400 45.400 45.559 -0.158 RESID 51 (G): H 8.320 8.320 8.317 0.003 RESID 52 (V): N 118.906 118.906 121.170 -2.264 RESID 52 (V): HA 4.046 4.046 4.363 -0.317 RESID 52 (V): CA 62.400 62.400 61.698 0.702 RESID 52 (V): CB 32.500 32.500 33.257 -0.757 RESID 52 (V): H 7.836 7.836 8.144 -0.308 RESID 53 (F): N 123.002 123.002 124.817 -1.815 RESID 53 (F): HA 4.648 4.648 4.222 0.426 RESID 53 (F): CA 57.600 57.600 58.846 -1.246 RESID 53 (F): CB 39.400 39.400 39.117 0.283 RESID 53 (F): H 8.284 8.284 8.473 -0.189 RESID 54 (Q): N 122.278 122.278 124.550 -2.272 RESID 54 (Q): HA 4.313 4.313 4.470 -0.157 RESID 54 (Q): CA 55.800 55.800 55.934 -0.134 RESID 54 (Q): CB 29.500 29.500 29.694 -0.194 RESID 54 (Q): H 8.223 8.223 8.021 0.202 RESID 55 (G): N 109.285 109.285 108.949 0.336 RESID 55 (G): CA 45.200 45.200 45.343 -0.143 RESID 55 (G): H 7.900 7.900 7.842 0.058 RESID 56 (V): H 7.898 7.898 7.817 0.081 RESID 57 (H): N 120.411 120.411 124.324 -3.913 RESID 57 (H): HA 4.249 4.249 4.883 -0.634 RESID 57 (H): H 8.529 8.529 7.912 0.617 RESID 58 (D): N 120.960 120.960 119.350 1.610 RESID 58 (D): HA 4.610 4.610 4.864 -0.254 RESID 58 (D): H 8.234 8.234 8.712 -0.478 RESID 59 (S): N 116.391 116.391 114.131 2.260 RESID 59 (S): HA 4.398 4.398 4.613 -0.215 RESID 59 (S): CA 58.500 58.500 58.903 -0.403 RESID 59 (S): CB 63.700 63.700 64.367 -0.667 RESID 59 (S): H 8.248 8.248 8.640 -0.392 RESID 60 (A): N 125.620 125.620 122.091 3.529 RESID 60 (A): HA 4.308 4.308 4.535 -0.227 RESID 60 (A): CA 52.800 52.800 51.956 0.844 RESID 60 (A): CB 19.161 19.161 19.513 -0.352 RESID 60 (A): H 8.290 8.290 8.039 0.251 RESID 61 (E): N 119.550 119.550 120.738 -1.188 RESID 61 (E): HA 4.251 4.251 4.616 -0.365 RESID 61 (E): CA 56.600 56.600 55.348 1.252 RESID 61 (E): CB 30.100 30.100 31.697 -1.597 RESID 61 (E): H 8.206 8.206 8.143 0.063 RESID 62 (K): N 122.003 122.003 117.698 4.305 RESID 62 (K): HA 4.300 4.300 4.697 -0.397 RESID 62 (K): CA 56.800 56.800 55.264 1.536 RESID 62 (K): CB 32.900 32.900 35.085 -2.185 RESID 62 (K): H 8.157 8.157 8.238 -0.081 RESID 63 (G): N 109.728 109.728 106.230 3.498 RESID 63 (G): CA 45.300 45.300 45.431 -0.131 RESID 63 (G): H 8.371 8.371 8.432 -0.061 RESID 64 (K): N 120.537 120.537 121.293 -0.756 RESID 64 (K): HA 4.340 4.340 4.625 -0.285 RESID 64 (K): CA 56.200 56.200 55.157 1.043 RESID 64 (K): CB 33.000 33.000 34.743 -1.743 RESID 64 (K): H 8.078 8.078 8.233 -0.155 RESID 65 (D): N 120.981 120.981 119.148 1.833 RESID 65 (D): HA 4.590 4.590 4.663 -0.073 RESID 65 (D): CA 54.300 54.300 54.277 0.023 RESID 65 (D): CB 41.200 41.200 42.223 -1.023 RESID 65 (D): H 8.336 8.336 8.553 -0.217 RESID 66 (N): N 119.056 119.056 118.630 0.426 RESID 66 (N): HA 4.691 4.691 4.707 -0.016 RESID 66 (N): CA 53.200 53.200 52.950 0.250 RESID 66 (N): CB 39.000 39.000 39.796 -0.796 RESID 66 (N): H 8.280 8.280 8.345 -0.065 RESID 67 (A): N 124.164 124.164 122.336 1.828 RESID 67 (A): HA 4.313 4.313 4.065 0.248 RESID 67 (A): CA 52.724 52.724 52.870 -0.146 RESID 67 (A): CB 19.171 19.171 18.908 0.263 RESID 67 (A): H 8.248 8.248 8.097 0.151 RESID 68 (E): N 119.599 119.599 117.815 1.784 RESID 68 (E): HA 4.282 4.282 4.002 0.280 RESID 68 (E): CA 56.812 56.812 57.101 -0.289 RESID 68 (E): CB 30.126 30.126 29.910 0.216 RESID 68 (E): H 8.295 8.295 8.491 -0.196 RESID 69 (G): N 109.616 109.616 104.842 4.774 RESID 69 (G): CA 45.440 45.440 45.172 0.268 RESID 69 (G): H 8.348 8.348 8.198 0.150 RESID 70 (Q): N 119.476 119.476 117.117 2.359 RESID 70 (Q): HA 4.388 4.388 4.104 0.284 RESID 70 (Q): CA 55.860 55.860 56.539 -0.679 RESID 70 (Q): CB 29.500 29.500 29.158 0.342 RESID 70 (Q): H 8.200 8.200 8.329 -0.129 RESID 71 (G): N 109.928 109.928 107.130 2.798 RESID 71 (G): CA 45.360 45.360 45.113 0.247 RESID 71 (G): H 8.438 8.438 8.660 -0.222 RESID 72 (E): N 120.438 120.438 118.604 1.834 RESID 72 (E): HA 4.398 4.398 4.713 -0.315 RESID 72 (E): CA 56.400 56.400 55.029 1.371 RESID 72 (E): CB 30.700 30.700 32.600 -1.900 RESID 72 (E): H 8.296 8.296 7.453 0.843 RESID 73 (S): N 117.699 117.699 114.277 3.422 RESID 73 (S): HA 4.601 4.601 4.173 0.428 RESID 73 (S): CA 58.011 58.011 58.746 -0.735 RESID 73 (S): CB 64.816 64.816 63.563 1.253 RESID 73 (S): H 8.666 8.666 8.690 -0.024 RESID 74 (L): N 125.422 125.422 122.346 3.076 RESID 74 (L): HA 4.241 4.241 4.112 0.129 RESID 74 (L): CA 57.723 57.723 57.172 0.551 RESID 74 (L): CB 42.155 42.155 41.174 0.981 RESID 74 (L): H 8.899 8.899 8.695 0.204 RESID 75 (A): N 120.685 120.685 122.175 -1.490 RESID 75 (A): HA 4.021 4.021 3.928 0.093 RESID 75 (A): CA 54.800 54.800 54.696 0.104 RESID 75 (A): CB 18.600 18.600 18.054 0.546 RESID 75 (A): H 8.389 8.389 8.071 0.318 RESID 76 (D): N 117.754 117.754 118.990 -1.236 RESID 76 (D): HA 4.434 4.434 4.348 0.086 RESID 76 (D): CA 56.700 56.700 57.616 -0.916 RESID 76 (D): CB 40.683 40.683 40.703 -0.020 RESID 76 (D): H 7.777 7.777 7.918 -0.141 RESID 77 (Q): N 119.402 119.402 117.974 1.428 RESID 77 (Q): HA 4.221 4.221 4.052 0.169 RESID 77 (Q): CA 57.844 57.844 58.535 -0.691 RESID 77 (Q): CB 29.602 29.602 28.512 1.090 RESID 77 (Q): H 8.038 8.038 7.799 0.239 RESID 78 (A): N 121.376 121.376 122.699 -1.323 RESID 78 (A): HA 4.171 4.171 4.163 0.008 RESID 78 (A): CA 54.550 54.550 54.556 -0.006 RESID 78 (A): CB 18.854 18.854 18.468 0.386 RESID 78 (A): H 8.427 8.427 7.800 0.627 RESID 79 (R): N 117.905 117.905 119.004 -1.099 RESID 79 (R): HA 4.018 4.018 4.047 -0.029 RESID 79 (R): CA 59.293 59.293 58.964 0.329 RESID 79 (R): CB 30.159 30.159 29.517 0.642 RESID 79 (R): H 8.031 8.031 7.789 0.242 RESID 80 (D): N 120.290 120.290 119.280 1.010 RESID 80 (D): HA 4.561 4.561 4.411 0.150 RESID 80 (D): CA 56.276 56.276 57.858 -1.582 RESID 80 (D): CB 40.500 40.500 41.060 -0.561 RESID 80 (D): H 8.126 8.126 8.218 -0.092 RESID 81 (Y): N 120.191 120.191 120.386 -0.195 RESID 81 (Y): HA 4.340 4.340 4.311 0.029 RESID 81 (Y): CA 61.119 61.119 60.642 0.477 RESID 81 (Y): CB 38.500 38.500 38.577 -0.077 RESID 81 (Y): H 8.250 8.250 7.670 0.580 RESID 82 (M): N 117.996 117.996 119.484 -1.488 RESID 82 (M): HA 4.222 4.222 4.090 0.132 RESID 82 (M): CA 58.618 58.618 59.854 -1.236 RESID 82 (M): CB 32.875 32.875 32.404 0.471 RESID 82 (M): H 8.354 8.354 8.490 -0.136 RESID 83 (G): N 106.902 106.902 104.625 2.277 RESID 83 (G): CA 47.200 47.200 46.930 0.270 RESID 83 (G): H 8.365 8.365 7.959 0.406 RESID 84 (A): N 124.830 124.830 123.675 1.155 RESID 84 (A): HA 4.318 4.318 4.323 -0.005 RESID 84 (A): CA 54.278 54.278 54.062 0.216 RESID 84 (A): CB 18.569 18.569 18.281 0.288 RESID 84 (A): H 7.950 7.950 7.478 0.472 RESID 85 (A): N 120.542 120.542 122.456 -1.914 RESID 85 (A): HA 4.037 4.037 4.099 -0.062 RESID 85 (A): CA 54.979 54.979 55.266 -0.287 RESID 85 (A): CB 18.500 18.500 18.578 -0.078 RESID 85 (A): H 8.274 8.274 8.217 0.057 RESID 86 (K): N 116.920 116.920 117.812 -0.892 RESID 86 (K): HA 3.887 3.887 3.989 -0.102 RESID 86 (K): CA 60.060 60.060 59.706 0.354 RESID 86 (K): CB 32.300 32.300 31.927 0.373 RESID 86 (K): H 8.265 8.265 7.813 0.452 RESID 87 (S): N 113.664 113.664 115.207 -1.543 RESID 87 (S): HA 4.312 4.312 4.238 0.074 RESID 87 (S): CA 61.330 61.330 61.090 0.240 RESID 87 (S): CB 62.900 62.900 62.979 -0.079 RESID 87 (S): H 7.926 7.926 7.688 0.238 RESID 88 (K): N 120.310 120.310 122.003 -1.693 RESID 88 (K): HA 4.386 4.386 4.130 0.256 RESID 88 (K): CA 57.344 57.344 58.936 -1.592 RESID 88 (K): CB 31.800 31.800 32.512 -0.712 RESID 88 (K): H 7.859 7.859 7.722 0.137 RESID 89 (L): N 119.648 119.648 121.348 -1.700 RESID 89 (L): HA 4.101 4.101 4.067 0.034 RESID 89 (L): CA 58.067 58.067 57.829 0.238 RESID 89 (L): CB 41.500 41.500 41.078 0.422 RESID 89 (L): H 8.158 8.158 8.365 -0.207 RESID 90 (N): N 117.422 117.422 117.190 0.232 RESID 90 (N): HA 4.398 4.398 4.410 -0.012 RESID 90 (N): CA 57.059 57.059 56.315 0.744 RESID 90 (N): CB 38.500 38.500 38.331 0.168 RESID 90 (N): H 8.240 8.240 7.937 0.303 RESID 91 (D): N 119.945 119.945 119.030 0.915 RESID 91 (D): HA 4.441 4.441 4.530 -0.089 RESID 91 (D): CA 57.344 57.344 57.166 0.178 RESID 91 (D): CB 40.300 40.300 40.802 -0.502 RESID 91 (D): H 8.111 8.111 7.654 0.457 RESID 92 (A): N 123.226 123.226 123.176 0.050 RESID 92 (A): HA 4.174 4.174 4.169 0.005 RESID 92 (A): CA 55.373 55.373 54.889 0.484 RESID 92 (A): CB 18.300 18.300 18.797 -0.496 RESID 92 (A): H 8.240 8.240 7.452 0.788 RESID 93 (V): N 117.940 117.940 119.850 -1.910 RESID 93 (V): HA 3.599 3.599 3.699 -0.100 RESID 93 (V): CA 66.893 66.893 66.090 0.803 RESID 93 (V): CB 31.613 31.613 31.246 0.367 RESID 93 (V): H 8.410 8.410 8.269 0.141 RESID 94 (E): N 120.610 120.610 118.885 1.725 RESID 94 (E): HA 4.050 4.050 4.016 0.034 RESID 94 (E): CA 59.600 59.600 59.539 0.061 RESID 94 (E): CB 29.600 29.600 29.571 0.029 RESID 94 (E): H 8.289 8.289 7.844 0.445 RESID 95 (Y): N 120.241 120.241 120.073 0.168 RESID 95 (Y): HA 4.270 4.270 4.213 0.057 RESID 95 (Y): CA 61.300 61.300 61.569 -0.269 RESID 95 (Y): CB 38.700 38.700 38.800 -0.100 RESID 95 (Y): H 8.186 8.186 7.613 0.573 RESID 96 (V): N 116.942 116.942 118.233 -1.291 RESID 96 (V): HA 3.546 3.546 3.592 -0.046 RESID 96 (V): CA 66.070 66.070 66.566 -0.496 RESID 96 (V): CB 31.745 31.745 31.018 0.727 RESID 96 (V): H 8.394 8.394 8.321 0.073 RESID 97 (S): N 113.924 113.924 115.453 -1.529 RESID 97 (S): HA 4.145 4.145 4.268 -0.123 RESID 97 (S): CA 61.393 61.393 61.589 -0.196 RESID 97 (S): CB 63.415 63.415 62.768 0.647 RESID 97 (S): H 8.433 8.433 8.458 -0.025 RESID 98 (G): N 107.509 107.509 108.580 -1.071 RESID 98 (G): CA 46.298 46.298 46.177 0.121 RESID 98 (G): H 7.899 7.899 7.516 0.383 RESID 99 (R): N 119.471 119.471 118.973 0.498 RESID 99 (R): HA 4.268 4.268 4.127 0.141 RESID 99 (R): CA 56.527 56.527 56.725 -0.198 RESID 99 (R): CB 30.300 30.300 30.099 0.201 RESID 99 (R): H 7.696 7.696 7.404 0.292 RESID 100 (V): N 117.316 117.316 117.075 0.241 RESID 100 (V): HA 3.960 3.960 3.775 0.185 RESID 100 (V): CA 63.400 63.400 64.391 -0.991 RESID 100 (V): CB 32.320 32.320 31.830 0.490 RESID 100 (V): H 7.906 7.906 7.265 0.641 RESID 101 (H): N 119.155 119.155 116.799 2.356 RESID 101 (H): HA 4.701 4.701 4.669 0.032 RESID 101 (H): CA 56.200 56.200 55.460 0.740 RESID 101 (H): CB 30.048 30.048 32.356 -2.308 RESID 101 (H): H 8.130 8.130 7.472 0.658 RESID 102 (G): N 109.145 109.145 108.368 0.777 RESID 102 (G): CA 45.333 45.333 45.583 -0.250 RESID 102 (G): H 8.086 8.086 8.211 -0.125 RESID 103 (E): N 119.345 119.345 119.786 -0.441 RESID 103 (E): HA 4.330 4.330 4.428 -0.098 RESID 103 (E): CA 62.300 62.300 56.420 5.880 RESID 103 (E): CB 32.754 32.754 30.549 2.205 RESID 103 (E): H 7.932 7.932 8.253 -0.321 RESID 104 (E): N 122.105 122.105 124.443 -2.338 RESID 104 (E): HA 4.272 4.272 4.473 -0.201 RESID 104 (E): CA 56.232 56.232 57.324 -1.092 RESID 104 (E): CB 30.500 30.500 31.028 -0.528 RESID 104 (E): H 8.325 8.325 8.771 -0.446 RESID 105 (D): N 124.188 124.188 121.455 2.733 RESID 105 (D): HA 4.610 4.610 4.949 -0.339 RESID 105 (D): CA 54.520 54.520 53.348 1.172 RESID 105 (D): CB 40.700 40.700 40.508 0.192 RESID 105 (D): H 8.077 8.077 8.047 0.030 RESID 106 (P): HA 4.484 4.484 4.554 -0.070 RESID 106 (P): CA 63.824 63.824 63.044 0.780 RESID 106 (P): CB 32.200 32.200 32.089 0.111 RESID 107 (T): N 111.950 111.950 110.320 1.630 RESID 107 (T): HA 4.273 4.273 4.570 -0.297 RESID 107 (T): CA 62.700 62.700 61.501 1.200 RESID 107 (T): CB 69.400 69.400 70.640 -1.240 RESID 107 (T): H 8.339 8.339 8.178 0.161 RESID 108 (K): N 123.349 123.349 121.973 1.376 RESID 108 (K): HA 4.357 4.357 4.599 -0.242 RESID 108 (K): CA 56.000 56.000 55.622 0.378 RESID 108 (K): CB 32.800 32.800 33.776 -0.976 RESID 108 (K): H 7.727 7.727 8.683 -0.956 N HA C CA CB H RESID 4 (A): 0.663 -0.751 ----- 0.775 -2.180 -0.209 RESID 5 (G): -1.972 ----- ----- -0.124 ----- 0.022 RESID 6 (R): -1.243 0.120 ----- ----- ----- -0.325 RESID 7 (K): 1.077 -0.150 ----- 0.844 -0.653 -0.247 RESID 8 (G): ----- ----- ----- ----- ----- -0.296 RESID 9 (F): 4.047 -0.848 ----- -0.781 -1.552 -0.978 RESID 10 (G): 11.314 ----- ----- 0.974 ----- -0.672 RESID 11 (E): -0.700 -0.514 ----- 0.981 -0.720 -0.370 RESID 12 (K): -0.378 -0.549 ----- 0.776 -0.888 -0.345 RESID 13 (A): 1.923 -0.620 ----- 1.781 -1.878 -0.513 RESID 14 (S): -1.208 -0.615 ----- 0.656 -1.369 -0.611 RESID 15 (E): -0.064 -0.895 ----- -7.409 -1.458 -0.439 RESID 16 (A): -1.214 -0.306 ----- 0.541 -0.614 -0.375 RESID 17 (L): -2.502 -0.244 ----- -1.125 -1.249 -0.365 RESID 18 (K): -1.977 -0.317 ----- -1.365 -0.873 -0.283 RESID 19 (P): ----- -0.244 ----- 0.416 -1.098 ----- RESID 20 (D): -1.672 -0.298 ----- 0.491 -0.256 -0.302 RESID 21 (S): -0.471 -0.505 ----- 0.963 -2.305 0.100 RESID 22 (Q): -1.383 -0.187 ----- ----- ----- -0.191 RESID 23 (K): -1.386 -0.482 ----- 0.354 -2.860 -0.036 RESID 24 (S): 11.172 -0.035 ----- -0.404 -0.590 -0.682 RESID 25 (Y): 1.189 -0.612 ----- 1.913 -1.217 0.413 RESID 26 (A): -3.613 -0.198 ----- 1.641 -0.402 -0.057 RESID 27 (E): 0.428 -0.096 ----- 1.159 0.186 -0.244 RESID 28 (Q): 1.456 -0.123 ----- 1.749 -1.062 -0.113 RESID 29 (G): -1.262 ----- ----- 1.721 ----- 0.707 RESID 30 (K): -0.963 0.073 ----- 2.192 -2.868 -0.095 RESID 31 (E): -2.328 -0.132 ----- 3.252 2.410 -0.077 RESID 32 (Y): -4.592 -0.116 ----- 0.309 0.084 -0.571 RESID 33 (I): 1.672 -0.740 ----- 1.839 -1.985 -0.125 RESID 34 (T): 0.387 0.050 ----- 0.324 -0.002 -0.590 RESID 35 (D): 1.578 -0.225 ----- 1.693 -0.831 -0.149 RESID 36 (K): -4.468 -0.424 ----- 1.273 -2.575 -0.378 RESID 37 (A): -3.051 -0.046 ----- 0.357 -0.197 -0.269 RESID 38 (D): -3.518 -0.123 ----- 0.369 -0.704 -0.230 RESID 39 (K): 0.072 -0.267 ----- 0.418 -1.075 -0.509 RESID 40 (V): 0.464 0.280 ----- 0.224 0.362 -0.111 RESID 41 (A): -0.875 0.157 ----- 0.548 0.599 -0.361 RESID 42 (G): -0.536 ----- ----- 0.168 ----- 0.359 RESID 43 (K): -0.498 -0.179 ----- 0.530 -0.390 -0.085 RESID 44 (V): 0.612 0.402 ----- -0.724 1.944 0.045 RESID 45 (Q): 3.151 0.078 ----- -2.843 0.203 -0.000 RESID 46 (P): ----- -0.340 ----- -1.205 0.609 ----- RESID 47 (E): 5.350 -0.238 ----- 0.389 0.158 -0.256 RESID 48 (D): 3.964 -0.314 ----- 2.775 -12.194 0.035 RESID 49 (N): 3.338 -0.094 ----- -1.746 1.790 -0.150 RESID 50 (K): 1.585 0.141 ----- ----- ----- -0.035 RESID 51 (G): -1.838 ----- ----- -0.158 ----- 0.003 RESID 52 (V): -2.264 -0.317 ----- 0.702 -0.757 -0.308 RESID 53 (F): -1.815 0.426 ----- -1.246 0.283 -0.189 RESID 54 (Q): -2.272 -0.157 ----- -0.134 -0.194 0.202 RESID 55 (G): 0.336 ----- ----- -0.143 ----- 0.058 RESID 56 (V): ----- ----- ----- ----- ----- 0.081 RESID 57 (H): -3.913 -0.634 ----- ----- ----- 0.617 RESID 58 (D): 1.610 -0.254 ----- ----- ----- -0.478 RESID 59 (S): 2.260 -0.215 ----- -0.403 -0.667 -0.392 RESID 60 (A): 3.529 -0.227 ----- 0.844 -0.352 0.251 RESID 61 (E): -1.188 -0.365 ----- 1.252 -1.597 0.063 RESID 62 (K): 4.305 -0.397 ----- 1.536 -2.185 -0.081 RESID 63 (G): 3.498 ----- ----- -0.131 ----- -0.061 RESID 64 (K): -0.756 -0.285 ----- 1.043 -1.743 -0.155 RESID 65 (D): 1.833 -0.073 ----- 0.023 -1.023 -0.217 RESID 66 (N): 0.426 -0.016 ----- 0.250 -0.796 -0.065 RESID 67 (A): 1.828 0.248 ----- -0.146 0.263 0.151 RESID 68 (E): 1.784 0.280 ----- -0.289 0.216 -0.196 RESID 69 (G): 4.774 ----- ----- 0.268 ----- 0.150 RESID 70 (Q): 2.359 0.284 ----- -0.679 0.342 -0.129 RESID 71 (G): 2.798 ----- ----- 0.247 ----- -0.222 RESID 72 (E): 1.834 -0.315 ----- 1.371 -1.900 0.843 RESID 73 (S): 3.422 0.428 ----- -0.735 1.253 -0.024 RESID 74 (L): 3.076 0.129 ----- 0.551 0.981 0.204 RESID 75 (A): -1.490 0.093 ----- 0.104 0.546 0.318 RESID 76 (D): -1.236 0.086 ----- -0.916 -0.020 -0.141 RESID 77 (Q): 1.428 0.169 ----- -0.691 1.090 0.239 RESID 78 (A): -1.323 0.008 ----- -0.006 0.386 0.627 RESID 79 (R): -1.099 -0.029 ----- 0.329 0.642 0.242 RESID 80 (D): 1.010 0.150 ----- -1.582 -0.561 -0.092 RESID 81 (Y): -0.195 0.029 ----- 0.477 -0.077 0.580 RESID 82 (M): -1.488 0.132 ----- -1.236 0.471 -0.136 RESID 83 (G): 2.277 ----- ----- 0.270 ----- 0.406 RESID 84 (A): 1.155 -0.005 ----- 0.216 0.288 0.472 RESID 85 (A): -1.914 -0.062 ----- -0.287 -0.078 0.057 RESID 86 (K): -0.892 -0.102 ----- 0.354 0.373 0.452 RESID 87 (S): -1.543 0.074 ----- 0.240 -0.079 0.238 RESID 88 (K): -1.693 0.256 ----- -1.592 -0.712 0.137 RESID 89 (L): -1.700 0.034 ----- 0.238 0.422 -0.207 RESID 90 (N): 0.232 -0.012 ----- 0.744 0.168 0.303 RESID 91 (D): 0.915 -0.089 ----- 0.178 -0.502 0.457 RESID 92 (A): 0.050 0.005 ----- 0.484 -0.496 0.788 RESID 93 (V): -1.910 -0.100 ----- 0.803 0.367 0.141 RESID 94 (E): 1.725 0.034 ----- 0.061 0.029 0.445 RESID 95 (Y): 0.168 0.057 ----- -0.269 -0.100 0.573 RESID 96 (V): -1.291 -0.046 ----- -0.496 0.727 0.073 RESID 97 (S): -1.529 -0.123 ----- -0.196 0.647 -0.025 RESID 98 (G): -1.071 ----- ----- 0.121 ----- 0.383 RESID 99 (R): 0.498 0.141 ----- -0.198 0.201 0.292 RESID 100 (V): 0.241 0.185 ----- -0.991 0.490 0.641 RESID 101 (H): 2.356 0.032 ----- 0.740 -2.308 0.658 RESID 102 (G): 0.777 ----- ----- -0.250 ----- -0.125 RESID 103 (E): -0.441 -0.098 ----- 5.880 2.205 -0.321 RESID 104 (E): -2.338 -0.201 ----- -1.092 -0.528 -0.446 RESID 105 (D): 2.733 -0.339 ----- 1.172 0.192 0.030 RESID 106 (P): ----- -0.070 ----- 0.780 0.111 ----- RESID 107 (T): 1.630 -0.297 ----- 1.200 -1.240 0.161 RESID 108 (K): 1.376 -0.242 ----- 0.378 -0.976 -0.956 DATA CS_STAT_INFO N RMS: 2.622 ppm Count: 100 Average Difference: -0.346 +/- 2.612 ppm DATA CS_STAT_INFO HA RMS: 0.281 ppm Count: 118 Average Difference: 0.108 +/- 0.260 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.393 ppm Count: 98 Average Difference: -0.262 +/- 1.375 ppm DATA CS_STAT_INFO CB RMS: 1.735 ppm Count: 86 Average Difference: 0.510 +/- 1.668 ppm DATA CS_STAT_INFO HN RMS: 0.367 ppm Count: 103 Average Difference: 0.040 +/- 0.367 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 3 (D): HA 4.610 4.610 5.215 -0.605 RESID 3 (D): H 8.330 8.330 8.990 -0.660 RESID 4 (A): N 124.218 124.218 124.722 -0.504 RESID 4 (A): HA 4.260 4.260 4.600 -0.340 RESID 4 (A): CA 53.000 53.000 51.923 1.077 RESID 4 (A): CB 18.965 18.965 19.818 -0.853 RESID 4 (A): H 8.180 8.180 8.393 -0.213 RESID 5 (G): N 107.349 107.349 106.948 0.401 RESID 5 (G): CA 45.100 45.100 44.975 0.124 RESID 5 (G): H 8.344 8.344 8.236 0.108 RESID 6 (R): N 119.351 119.351 119.332 0.019 RESID 6 (R): HA 4.270 4.270 4.494 -0.224 RESID 6 (R): H 7.971 7.971 8.329 -0.358 RESID 7 (K): N 122.700 122.700 120.259 2.441 RESID 7 (K): HA 4.280 4.280 4.636 -0.356 RESID 7 (K): CA 56.400 56.400 55.969 0.431 RESID 7 (K): CB 32.900 32.900 33.472 -0.572 RESID 7 (K): H 8.034 8.034 8.424 -0.390 RESID 8 (G): H 8.340 8.340 8.366 -0.026 RESID 9 (F): N 122.017 122.017 117.584 4.433 RESID 9 (F): HA 4.620 4.620 4.137 0.483 RESID 9 (F): CA 56.000 56.000 58.474 -2.474 RESID 9 (F): CB 39.950 39.950 38.726 1.224 RESID 9 (F): H 8.093 8.093 7.886 0.207 RESID 10 (G): N 120.389 120.389 109.359 11.030 RESID 10 (G): CA 45.554 45.554 44.496 1.058 RESID 10 (G): H 7.996 7.996 8.365 -0.369 RESID 11 (E): N 120.847 120.847 123.206 -2.359 RESID 11 (E): HA 4.260 4.260 4.509 -0.249 RESID 11 (E): CA 57.061 57.061 56.469 0.592 RESID 11 (E): CB 30.200 30.200 30.533 -0.333 RESID 11 (E): H 8.168 8.168 8.435 -0.267 RESID 12 (K): N 121.524 121.524 118.434 3.090 RESID 12 (K): HA 4.280 4.280 3.906 0.374 RESID 12 (K): CA 56.552 56.552 57.285 -0.733 RESID 12 (K): CB 32.800 32.800 32.025 0.775 RESID 12 (K): H 8.273 8.273 8.426 -0.153 RESID 13 (A): N 124.765 124.765 120.107 4.658 RESID 13 (A): HA 4.260 4.260 4.099 0.161 RESID 13 (A): CA 53.056 53.056 52.991 0.065 RESID 13 (A): CB 18.900 18.900 18.692 0.208 RESID 13 (A): H 8.288 8.288 8.177 0.111 RESID 14 (S): N 114.047 114.047 115.492 -1.445 RESID 14 (S): HA 4.342 4.342 4.419 -0.077 RESID 14 (S): CA 58.918 58.918 58.463 0.455 RESID 14 (S): CB 63.539 63.539 63.860 -0.321 RESID 14 (S): H 8.145 8.145 8.629 -0.484 RESID 15 (E): N 122.145 122.145 120.049 2.096 RESID 15 (E): HA 4.260 4.260 4.132 0.128 RESID 15 (E): CA 48.017 48.017 57.083 -9.066 RESID 15 (E): CB 30.341 30.341 29.913 0.428 RESID 15 (E): H 8.223 8.223 8.036 0.187 RESID 16 (A): N 123.491 123.491 122.703 0.788 RESID 16 (A): HA 4.284 4.284 4.394 -0.110 RESID 16 (A): CA 52.500 52.500 52.644 -0.144 RESID 16 (A): CB 19.200 19.200 19.604 -0.404 RESID 16 (A): H 8.033 8.033 8.138 -0.105 RESID 17 (L): N 120.066 120.066 121.920 -1.854 RESID 17 (L): HA 4.334 4.334 4.630 -0.296 RESID 17 (L): CA 54.900 54.900 54.835 0.065 RESID 17 (L): CB 42.300 42.300 41.506 0.794 RESID 17 (L): H 7.901 7.901 8.292 -0.391 RESID 18 (K): N 122.658 122.658 124.987 -2.329 RESID 18 (K): HA 4.280 4.280 4.711 -0.431 RESID 18 (K): CA 54.000 54.000 54.866 -0.866 RESID 18 (K): CB 32.637 32.637 33.444 -0.807 RESID 18 (K): H 8.081 8.081 8.458 -0.377 RESID 19 (P): HA 4.427 4.427 4.510 -0.083 RESID 19 (P): CA 63.300 63.300 62.797 0.503 RESID 19 (P): CB 31.900 31.900 32.235 -0.335 RESID 20 (D): N 119.912 119.912 120.170 -0.258 RESID 20 (D): HA 4.571 4.571 4.823 -0.252 RESID 20 (D): CA 54.500 54.500 54.057 0.443 RESID 20 (D): CB 40.900 40.900 41.022 -0.122 RESID 20 (D): H 8.398 8.398 8.417 -0.019 RESID 21 (S): N 115.552 115.552 118.195 -2.643 RESID 21 (S): HA 4.513 4.513 4.523 -0.010 RESID 21 (S): CA 58.726 58.726 58.630 0.096 RESID 21 (S): CB 63.709 63.709 63.694 0.015 RESID 21 (S): H 8.113 8.113 8.372 -0.259 RESID 22 (Q): N 119.920 119.920 123.570 -3.650 RESID 22 (Q): HA 4.280 4.280 4.757 -0.477 RESID 22 (Q): H 8.224 8.224 8.767 -0.543 RESID 23 (K): N 121.734 121.734 121.543 0.191 RESID 23 (K): HA 4.280 4.280 5.037 -0.757 RESID 23 (K): CA 56.173 56.173 55.474 0.699 RESID 23 (K): CB 30.593 30.593 34.850 -4.257 RESID 23 (K): H 8.415 8.415 8.785 -0.370 RESID 24 (S): N 126.408 126.408 115.179 11.229 RESID 24 (S): HA 4.510 4.510 4.977 -0.467 RESID 24 (S): CA 57.341 57.341 57.723 -0.382 RESID 24 (S): CB 63.800 63.800 64.247 -0.447 RESID 24 (S): H 7.595 7.595 8.949 -1.354 RESID 25 (Y): N 120.790 120.790 119.235 1.555 RESID 25 (Y): HA 4.456 4.456 5.444 -0.988 RESID 25 (Y): CA 59.736 59.736 56.858 2.878 RESID 25 (Y): CB 38.069 38.069 39.380 -1.311 RESID 25 (Y): H 8.370 8.370 8.365 0.005 RESID 26 (A): N 122.684 122.684 124.325 -1.641 RESID 26 (A): HA 4.164 4.164 4.650 -0.486 RESID 26 (A): CA 54.000 54.000 51.728 2.272 RESID 26 (A): CB 18.900 18.900 20.373 -1.473 RESID 26 (A): H 8.405 8.405 8.297 0.108 RESID 27 (E): N 118.504 118.504 117.981 0.523 RESID 27 (E): HA 4.116 4.116 4.154 -0.038 RESID 27 (E): CA 58.000 58.000 57.474 0.526 RESID 27 (E): CB 30.000 30.000 29.299 0.701 RESID 27 (E): H 7.988 7.988 8.381 -0.393 RESID 28 (Q): N 119.735 119.735 116.662 3.073 RESID 28 (Q): HA 4.224 4.224 4.503 -0.279 RESID 28 (Q): CA 57.600 57.600 55.324 2.276 RESID 28 (Q): CB 29.400 29.400 29.060 0.340 RESID 28 (Q): H 8.282 8.282 8.596 -0.314 RESID 29 (G): N 108.734 108.734 109.771 -1.037 RESID 29 (G): CA 46.400 46.400 45.663 0.737 RESID 29 (G): H 8.645 8.645 8.233 0.412 RESID 30 (K): N 120.800 120.800 118.792 2.008 RESID 30 (K): HA 4.280 4.280 3.991 0.289 RESID 30 (K): CA 57.992 57.992 57.196 0.796 RESID 30 (K): CB 29.800 29.800 31.309 -1.509 RESID 30 (K): H 8.140 8.140 7.969 0.171 RESID 31 (E): N 119.994 119.994 119.923 0.071 RESID 31 (E): HA 4.260 4.260 4.349 -0.089 RESID 31 (E): CA 59.400 59.400 56.500 2.900 RESID 31 (E): CB 32.521 32.521 30.126 2.395 RESID 31 (E): H 8.039 8.039 8.402 -0.363 RESID 32 (Y): N 119.254 119.254 122.852 -3.598 RESID 32 (Y): HA 4.630 4.630 4.499 0.131 RESID 32 (Y): CA 58.020 58.020 59.229 -1.209 RESID 32 (Y): CB 39.160 39.160 39.777 -0.617 RESID 32 (Y): H 7.994 7.994 8.602 -0.608 RESID 33 (I): N 121.600 121.600 118.266 3.334 RESID 33 (I): HA 4.024 4.024 4.329 -0.305 RESID 33 (I): CA 62.100 62.100 61.105 0.995 RESID 33 (I): CB 38.300 38.300 40.244 -1.944 RESID 33 (I): H 8.260 8.260 7.609 0.651 RESID 34 (T): N 115.849 115.849 121.400 -5.551 RESID 34 (T): HA 4.480 4.480 4.519 -0.039 RESID 34 (T): CA 63.600 63.600 62.101 1.499 RESID 34 (T): CB 69.300 69.300 69.598 -0.298 RESID 34 (T): H 8.082 8.082 8.156 -0.074 RESID 35 (D): N 122.190 122.190 121.899 0.291 RESID 35 (D): HA 4.554 4.554 4.700 -0.146 RESID 35 (D): CA 55.400 55.400 54.589 0.811 RESID 35 (D): CB 41.500 41.500 41.597 -0.097 RESID 35 (D): H 8.102 8.102 8.524 -0.422 RESID 36 (K): N 119.451 119.451 120.151 -0.700 RESID 36 (K): HA 4.210 4.210 4.595 -0.385 RESID 36 (K): CA 56.500 56.500 56.357 0.143 RESID 36 (K): CB 32.500 32.500 34.211 -1.711 RESID 36 (K): H 7.983 7.983 7.817 0.166 RESID 37 (A): N 123.038 123.038 122.753 0.285 RESID 37 (A): HA 4.181 4.181 4.338 -0.157 RESID 37 (A): CA 53.600 53.600 52.837 0.763 RESID 37 (A): CB 18.800 18.800 19.437 -0.637 RESID 37 (A): H 8.241 8.241 8.318 -0.077 RESID 38 (D): N 118.323 118.323 119.840 -1.517 RESID 38 (D): HA 4.504 4.504 4.462 0.042 RESID 38 (D): CA 55.100 55.100 55.122 -0.022 RESID 38 (D): CB 41.000 41.000 39.324 1.676 RESID 38 (D): H 8.144 8.144 8.494 -0.350 RESID 39 (K): N 120.011 120.011 123.363 -3.352 RESID 39 (K): HA 4.275 4.275 4.541 -0.266 RESID 39 (K): CA 56.900 56.900 55.552 1.348 RESID 39 (K): CB 32.754 32.754 33.777 -1.023 RESID 39 (K): H 7.960 7.960 8.057 -0.097 RESID 40 (V): N 119.113 119.113 121.437 -2.324 RESID 40 (V): HA 4.044 4.044 4.316 -0.272 RESID 40 (V): CA 62.900 62.900 61.759 1.141 RESID 40 (V): CB 32.500 32.500 31.779 0.721 RESID 40 (V): H 7.948 7.948 8.306 -0.358 RESID 41 (A): N 125.220 125.220 122.936 2.284 RESID 41 (A): HA 4.294 4.294 4.727 -0.433 RESID 41 (A): CA 52.900 52.900 51.837 1.062 RESID 41 (A): CB 19.100 19.100 19.985 -0.885 RESID 41 (A): H 8.168 8.168 7.635 0.533 RESID 42 (G): N 107.007 107.007 109.257 -2.250 RESID 42 (G): CA 45.400 45.400 44.921 0.479 RESID 42 (G): H 8.130 8.130 8.318 -0.188 RESID 43 (K): N 122.310 122.310 117.837 4.473 RESID 43 (K): HA 4.371 4.371 4.542 -0.171 RESID 43 (K): CA 56.000 56.000 55.715 0.285 RESID 43 (K): CB 33.000 33.000 34.370 -1.370 RESID 43 (K): H 8.253 8.253 8.563 -0.310 RESID 44 (V): N 120.734 120.734 117.761 2.973 RESID 44 (V): HA 4.140 4.140 4.612 -0.472 RESID 44 (V): CA 62.000 62.000 61.628 0.372 RESID 44 (V): CB 32.700 32.700 34.595 -1.895 RESID 44 (V): H 8.026 8.026 8.450 -0.424 RESID 45 (Q): N 124.893 124.893 120.749 4.144 RESID 45 (Q): HA 4.280 4.280 4.702 -0.422 RESID 45 (Q): CA 53.400 53.400 54.171 -0.771 RESID 45 (Q): CB 29.000 29.000 29.301 -0.301 RESID 45 (Q): H 8.385 8.385 8.846 -0.461 RESID 46 (P): HA 4.171 4.171 4.573 -0.402 RESID 46 (P): CA 61.800 61.800 63.023 -1.223 RESID 46 (P): CB 32.929 32.929 32.706 0.223 RESID 47 (E): N 123.526 123.526 117.504 6.022 RESID 47 (E): HA 4.260 4.260 4.804 -0.544 RESID 47 (E): CA 56.200 56.200 55.574 0.626 RESID 47 (E): CB 30.700 30.700 31.662 -0.962 RESID 47 (E): H 8.039 8.039 8.549 -0.510 RESID 48 (D): N 122.131 122.131 119.957 2.174 RESID 48 (D): HA 4.598 4.598 5.043 -0.445 RESID 48 (D): CA 56.330 56.330 53.794 2.536 RESID 48 (D): CB 30.700 30.700 43.158 -12.458 RESID 48 (D): H 8.402 8.402 8.717 -0.315 RESID 49 (N): N 121.154 121.154 118.931 2.223 RESID 49 (N): HA 4.700 4.700 4.871 -0.171 RESID 49 (N): CA 51.600 51.600 52.652 -1.052 RESID 49 (N): CB 41.573 41.573 40.809 0.764 RESID 49 (N): H 8.338 8.338 8.572 -0.234 RESID 50 (K): N 120.660 120.660 119.760 0.900 RESID 50 (K): HA 4.299 4.299 4.122 0.177 RESID 50 (K): H 8.247 8.247 8.664 -0.417 RESID 51 (G): N 108.915 108.915 110.668 -1.753 RESID 51 (G): CA 45.400 45.400 44.817 0.583 RESID 51 (G): H 8.320 8.320 8.092 0.228 RESID 52 (V): N 118.906 118.906 119.694 -0.788 RESID 52 (V): HA 4.046 4.046 5.088 -1.042 RESID 52 (V): CA 62.400 62.400 60.348 2.052 RESID 52 (V): CB 32.500 32.500 34.830 -2.330 RESID 52 (V): H 7.836 7.836 8.350 -0.514 RESID 53 (F): N 123.002 123.002 119.881 3.121 RESID 53 (F): HA 4.648 4.648 5.149 -0.501 RESID 53 (F): CA 57.600 57.600 57.904 -0.304 RESID 53 (F): CB 39.400 39.400 41.553 -2.153 RESID 53 (F): H 8.284 8.284 9.013 -0.729 RESID 54 (Q): N 122.278 122.278 120.156 2.122 RESID 54 (Q): HA 4.313 4.313 5.104 -0.791 RESID 54 (Q): CA 55.800 55.800 54.724 1.076 RESID 54 (Q): CB 29.500 29.500 31.870 -2.370 RESID 54 (Q): H 8.223 8.223 9.287 -1.064 RESID 55 (G): N 109.285 109.285 108.552 0.733 RESID 55 (G): CA 45.200 45.200 44.979 0.221 RESID 55 (G): H 7.900 7.900 9.009 -1.109 RESID 56 (V): H 7.898 7.898 8.081 -0.183 RESID 57 (H): N 120.411 120.411 116.923 3.488 RESID 57 (H): HA 4.249 4.249 4.503 -0.254 RESID 57 (H): H 8.529 8.529 8.490 0.039 RESID 58 (D): N 120.960 120.960 120.763 0.197 RESID 58 (D): HA 4.610 4.610 4.639 -0.029 RESID 58 (D): H 8.234 8.234 8.083 0.151 RESID 59 (S): N 116.391 116.391 114.790 1.601 RESID 59 (S): HA 4.398 4.398 5.043 -0.645 RESID 59 (S): CA 58.500 58.500 57.074 1.426 RESID 59 (S): CB 63.700 63.700 64.322 -0.622 RESID 59 (S): H 8.248 8.248 8.886 -0.638 RESID 60 (A): N 125.620 125.620 123.071 2.549 RESID 60 (A): HA 4.308 4.308 4.582 -0.274 RESID 60 (A): CA 52.800 52.800 52.117 0.682 RESID 60 (A): CB 19.161 19.161 19.843 -0.682 RESID 60 (A): H 8.290 8.290 8.328 -0.038 RESID 61 (E): N 119.550 119.550 118.813 0.737 RESID 61 (E): HA 4.251 4.251 4.667 -0.416 RESID 61 (E): CA 56.600 56.600 55.679 0.921 RESID 61 (E): CB 30.100 30.100 31.524 -1.424 RESID 61 (E): H 8.206 8.206 8.259 -0.053 RESID 62 (K): N 122.003 122.003 119.796 2.207 RESID 62 (K): HA 4.300 4.300 4.676 -0.376 RESID 62 (K): CA 56.800 56.800 55.789 1.011 RESID 62 (K): CB 32.900 32.900 34.067 -1.167 RESID 62 (K): H 8.157 8.157 8.342 -0.185 RESID 63 (G): N 109.728 109.728 109.490 0.238 RESID 63 (G): CA 45.300 45.300 45.056 0.244 RESID 63 (G): H 8.371 8.371 8.446 -0.075 RESID 64 (K): N 120.537 120.537 120.437 0.100 RESID 64 (K): HA 4.340 4.340 4.107 0.233 RESID 64 (K): CA 56.200 56.200 56.324 -0.124 RESID 64 (K): CB 33.000 33.000 31.876 1.124 RESID 64 (K): H 8.078 8.078 8.098 -0.020 RESID 65 (D): N 120.981 120.981 116.336 4.645 RESID 65 (D): HA 4.590 4.590 4.284 0.306 RESID 65 (D): CA 54.300 54.300 55.308 -1.008 RESID 65 (D): CB 41.200 41.200 40.945 0.255 RESID 65 (D): H 8.336 8.336 8.240 0.096 RESID 66 (N): N 119.056 119.056 116.982 2.074 RESID 66 (N): HA 4.691 4.691 4.809 -0.118 RESID 66 (N): CA 53.200 53.200 53.066 0.134 RESID 66 (N): CB 39.000 39.000 39.863 -0.863 RESID 66 (N): H 8.280 8.280 8.396 -0.116 RESID 67 (A): N 124.164 124.164 122.907 1.257 RESID 67 (A): HA 4.313 4.313 4.688 -0.375 RESID 67 (A): CA 52.724 52.724 51.925 0.798 RESID 67 (A): CB 19.171 19.171 21.181 -2.010 RESID 67 (A): H 8.248 8.248 8.438 -0.190 RESID 68 (E): N 119.599 119.599 117.305 2.294 RESID 68 (E): HA 4.282 4.282 4.400 -0.118 RESID 68 (E): CA 56.812 56.812 55.967 0.845 RESID 68 (E): CB 30.126 30.126 31.252 -1.126 RESID 68 (E): H 8.295 8.295 8.393 -0.098 RESID 69 (G): N 109.616 109.616 108.283 1.333 RESID 69 (G): CA 45.440 45.440 44.760 0.680 RESID 69 (G): H 8.348 8.348 8.624 -0.276 RESID 70 (Q): N 119.476 119.476 119.432 0.044 RESID 70 (Q): HA 4.388 4.388 4.344 0.044 RESID 70 (Q): CA 55.860 55.860 56.333 -0.473 RESID 70 (Q): CB 29.500 29.500 30.765 -1.265 RESID 70 (Q): H 8.200 8.200 8.555 -0.355 RESID 71 (G): N 109.928 109.928 112.595 -2.667 RESID 71 (G): CA 45.360 45.360 44.783 0.577 RESID 71 (G): H 8.438 8.438 8.623 -0.185 RESID 72 (E): N 120.438 120.438 118.996 1.442 RESID 72 (E): HA 4.398 4.398 4.116 0.282 RESID 72 (E): CA 56.400 56.400 57.361 -0.961 RESID 72 (E): CB 30.700 30.700 29.901 0.799 RESID 72 (E): H 8.296 8.296 8.407 -0.111 RESID 73 (S): N 117.699 117.699 115.305 2.394 RESID 73 (S): HA 4.601 4.601 4.505 0.096 RESID 73 (S): CA 58.011 58.011 59.215 -1.204 RESID 73 (S): CB 64.816 64.816 63.546 1.270 RESID 73 (S): H 8.666 8.666 8.437 0.229 RESID 74 (L): N 125.422 125.422 122.773 2.649 RESID 74 (L): HA 4.241 4.241 4.172 0.069 RESID 74 (L): CA 57.723 57.723 56.384 1.339 RESID 74 (L): CB 42.155 42.155 41.472 0.683 RESID 74 (L): H 8.899 8.899 8.269 0.630 RESID 75 (A): N 120.685 120.685 120.665 0.020 RESID 75 (A): HA 4.021 4.021 3.985 0.036 RESID 75 (A): CA 54.800 54.800 54.296 0.504 RESID 75 (A): CB 18.600 18.600 18.502 0.098 RESID 75 (A): H 8.389 8.389 7.996 0.393 RESID 76 (D): N 117.754 117.754 119.012 -1.258 RESID 76 (D): HA 4.434 4.434 4.260 0.174 RESID 76 (D): CA 56.700 56.700 58.006 -1.306 RESID 76 (D): CB 40.683 40.683 40.696 -0.013 RESID 76 (D): H 7.777 7.777 7.983 -0.206 RESID 77 (Q): N 119.402 119.402 117.708 1.694 RESID 77 (Q): HA 4.221 4.221 4.022 0.199 RESID 77 (Q): CA 57.844 57.844 58.628 -0.784 RESID 77 (Q): CB 29.602 29.602 28.421 1.181 RESID 77 (Q): H 8.038 8.038 8.175 -0.137 RESID 78 (A): N 121.376 121.376 122.549 -1.173 RESID 78 (A): HA 4.171 4.171 4.163 0.008 RESID 78 (A): CA 54.550 54.550 54.646 -0.096 RESID 78 (A): CB 18.854 18.854 18.255 0.599 RESID 78 (A): H 8.427 8.427 7.639 0.788 RESID 79 (R): N 117.905 117.905 119.136 -1.231 RESID 79 (R): HA 4.018 4.018 4.058 -0.040 RESID 79 (R): CA 59.293 59.293 58.777 0.516 RESID 79 (R): CB 30.159 30.159 29.666 0.493 RESID 79 (R): H 8.031 8.031 8.091 -0.060 RESID 80 (D): N 120.290 120.290 119.663 0.627 RESID 80 (D): HA 4.561 4.561 4.459 0.102 RESID 80 (D): CA 56.276 56.276 57.676 -1.400 RESID 80 (D): CB 40.500 40.500 41.092 -0.592 RESID 80 (D): H 8.126 8.126 8.085 0.041 RESID 81 (Y): N 120.191 120.191 120.648 -0.457 RESID 81 (Y): HA 4.340 4.340 4.327 0.013 RESID 81 (Y): CA 61.119 61.119 60.465 0.653 RESID 81 (Y): CB 38.500 38.500 38.626 -0.126 RESID 81 (Y): H 8.250 8.250 7.651 0.599 RESID 82 (M): N 117.996 117.996 119.091 -1.095 RESID 82 (M): HA 4.222 4.222 4.004 0.218 RESID 82 (M): CA 58.618 58.618 59.812 -1.194 RESID 82 (M): CB 32.875 32.875 32.327 0.548 RESID 82 (M): H 8.354 8.354 8.598 -0.244 RESID 83 (G): N 106.902 106.902 104.779 2.123 RESID 83 (G): CA 47.200 47.200 47.039 0.161 RESID 83 (G): H 8.365 8.365 7.935 0.430 RESID 84 (A): N 124.830 124.830 123.811 1.019 RESID 84 (A): HA 4.318 4.318 4.256 0.062 RESID 84 (A): CA 54.278 54.278 54.097 0.181 RESID 84 (A): CB 18.569 18.569 18.285 0.284 RESID 84 (A): H 7.950 7.950 7.333 0.617 RESID 85 (A): N 120.542 120.542 121.570 -1.028 RESID 85 (A): HA 4.037 4.037 3.893 0.144 RESID 85 (A): CA 54.979 54.979 55.021 -0.042 RESID 85 (A): CB 18.500 18.500 18.496 0.004 RESID 85 (A): H 8.274 8.274 8.092 0.182 RESID 86 (K): N 116.920 116.920 118.222 -1.302 RESID 86 (K): HA 3.887 3.887 3.952 -0.065 RESID 86 (K): CA 60.060 60.060 59.587 0.473 RESID 86 (K): CB 32.300 32.300 31.661 0.639 RESID 86 (K): H 8.265 8.265 8.156 0.109 RESID 87 (S): N 113.664 113.664 114.625 -0.961 RESID 87 (S): HA 4.312 4.312 4.191 0.121 RESID 87 (S): CA 61.330 61.330 60.776 0.554 RESID 87 (S): CB 62.900 62.900 62.722 0.178 RESID 87 (S): H 7.926 7.926 7.646 0.280 RESID 88 (K): N 120.310 120.310 122.264 -1.954 RESID 88 (K): HA 4.386 4.386 4.088 0.298 RESID 88 (K): CA 57.344 57.344 58.982 -1.638 RESID 88 (K): CB 31.800 31.800 32.391 -0.591 RESID 88 (K): H 7.859 7.859 7.675 0.184 RESID 89 (L): N 119.648 119.648 121.787 -2.139 RESID 89 (L): HA 4.101 4.101 4.001 0.100 RESID 89 (L): CA 58.067 58.067 57.685 0.382 RESID 89 (L): CB 41.500 41.500 40.981 0.519 RESID 89 (L): H 8.158 8.158 8.210 -0.052 RESID 90 (N): N 117.422 117.422 117.229 0.193 RESID 90 (N): HA 4.398 4.398 4.316 0.082 RESID 90 (N): CA 57.059 57.059 56.859 0.199 RESID 90 (N): CB 38.500 38.500 38.357 0.143 RESID 90 (N): H 8.240 8.240 7.861 0.379 RESID 91 (D): N 119.945 119.945 119.663 0.282 RESID 91 (D): HA 4.441 4.441 4.454 -0.013 RESID 91 (D): CA 57.344 57.344 57.516 -0.172 RESID 91 (D): CB 40.300 40.300 40.660 -0.360 RESID 91 (D): H 8.111 8.111 7.619 0.492 RESID 92 (A): N 123.226 123.226 121.776 1.450 RESID 92 (A): HA 4.174 4.174 4.137 0.037 RESID 92 (A): CA 55.373 55.373 54.888 0.485 RESID 92 (A): CB 18.300 18.300 18.552 -0.253 RESID 92 (A): H 8.240 8.240 7.400 0.840 RESID 93 (V): N 117.940 117.940 119.304 -1.364 RESID 93 (V): HA 3.599 3.599 3.482 0.117 RESID 93 (V): CA 66.893 66.893 67.115 -0.222 RESID 93 (V): CB 31.613 31.613 31.486 0.127 RESID 93 (V): H 8.410 8.410 8.162 0.248 RESID 94 (E): N 120.610 120.610 118.915 1.695 RESID 94 (E): HA 4.050 4.050 3.900 0.150 RESID 94 (E): CA 59.600 59.600 59.408 0.191 RESID 94 (E): CB 29.600 29.600 29.701 -0.101 RESID 94 (E): H 8.289 8.289 7.930 0.359 RESID 95 (Y): N 120.241 120.241 119.316 0.925 RESID 95 (Y): HA 4.270 4.270 4.195 0.075 RESID 95 (Y): CA 61.300 61.300 61.143 0.157 RESID 95 (Y): CB 38.700 38.700 38.510 0.190 RESID 95 (Y): H 8.186 8.186 7.349 0.837 RESID 96 (V): N 116.942 116.942 118.415 -1.473 RESID 96 (V): HA 3.546 3.546 3.421 0.125 RESID 96 (V): CA 66.070 66.070 66.253 -0.183 RESID 96 (V): CB 31.745 31.745 31.451 0.294 RESID 96 (V): H 8.394 8.394 8.118 0.276 RESID 97 (S): N 113.924 113.924 114.857 -0.933 RESID 97 (S): HA 4.145 4.145 4.131 0.014 RESID 97 (S): CA 61.393 61.393 60.997 0.396 RESID 97 (S): CB 63.415 63.415 62.481 0.934 RESID 97 (S): H 8.433 8.433 8.603 -0.170 RESID 98 (G): N 107.509 107.509 108.919 -1.410 RESID 98 (G): CA 46.298 46.298 46.025 0.273 RESID 98 (G): H 7.899 7.899 7.654 0.245 RESID 99 (R): N 119.471 119.471 120.312 -0.841 RESID 99 (R): HA 4.268 4.268 4.218 0.050 RESID 99 (R): CA 56.527 56.527 56.779 -0.252 RESID 99 (R): CB 30.300 30.300 30.286 0.014 RESID 99 (R): H 7.696 7.696 7.532 0.164 RESID 100 (V): N 117.316 117.316 118.376 -1.060 RESID 100 (V): HA 3.960 3.960 3.756 0.204 RESID 100 (V): CA 63.400 63.400 64.474 -1.074 RESID 100 (V): CB 32.320 32.320 32.096 0.224 RESID 100 (V): H 7.906 7.906 7.373 0.533 RESID 101 (H): N 119.155 119.155 114.530 4.625 RESID 101 (H): HA 4.701 4.701 4.558 0.143 RESID 101 (H): CA 56.200 56.200 55.547 0.653 RESID 101 (H): CB 30.048 30.048 30.147 -0.099 RESID 101 (H): H 8.130 8.130 7.651 0.479 RESID 102 (G): N 109.145 109.145 108.435 0.710 RESID 102 (G): CA 45.333 45.333 45.894 -0.561 RESID 102 (G): H 8.086 8.086 7.919 0.167 RESID 103 (E): N 119.345 119.345 118.129 1.216 RESID 103 (E): HA 4.330 4.330 4.360 -0.030 RESID 103 (E): CA 62.300 62.300 55.929 6.371 RESID 103 (E): CB 32.754 32.754 31.021 1.733 RESID 103 (E): H 7.932 7.932 8.404 -0.472 RESID 104 (E): N 122.105 122.105 118.797 3.308 RESID 104 (E): HA 4.272 4.272 4.603 -0.331 RESID 104 (E): CA 56.232 56.232 56.024 0.208 RESID 104 (E): CB 30.500 30.500 31.556 -1.056 RESID 104 (E): H 8.325 8.325 8.466 -0.141 RESID 105 (D): N 124.188 124.188 119.565 4.623 RESID 105 (D): HA 4.610 4.610 5.029 -0.419 RESID 105 (D): CA 54.520 54.520 52.698 1.822 RESID 105 (D): CB 40.700 40.700 41.620 -0.920 RESID 105 (D): H 8.077 8.077 8.376 -0.299 RESID 106 (P): HA 4.484 4.484 3.851 0.633 RESID 106 (P): CA 63.824 63.824 62.865 0.959 RESID 106 (P): CB 32.200 32.200 30.346 1.854 RESID 107 (T): N 111.950 111.950 115.628 -3.678 RESID 107 (T): HA 4.273 4.273 3.812 0.461 RESID 107 (T): CA 62.700 62.700 63.230 -0.530 RESID 107 (T): CB 69.400 69.400 68.091 1.309 RESID 107 (T): H 8.339 8.339 7.979 0.360 RESID 108 (K): N 123.349 123.349 118.846 4.503 RESID 108 (K): HA 4.357 4.357 4.387 -0.030 RESID 108 (K): CA 56.000 56.000 55.620 0.380 RESID 108 (K): CB 32.800 32.800 33.578 -0.778 RESID 108 (K): H 7.727 7.727 8.510 -0.783 N HA C CA CB H RESID 4 (A): -0.504 -0.340 ----- 1.077 -0.853 -0.213 RESID 5 (G): 0.401 ----- ----- 0.124 ----- 0.108 RESID 6 (R): 0.019 -0.224 ----- ----- ----- -0.358 RESID 7 (K): 2.441 -0.356 ----- 0.431 -0.572 -0.390 RESID 8 (G): ----- ----- ----- ----- ----- -0.026 RESID 9 (F): 4.433 0.483 ----- -2.474 1.224 0.207 RESID 10 (G): 11.030 ----- ----- 1.058 ----- -0.369 RESID 11 (E): -2.359 -0.249 ----- 0.592 -0.333 -0.267 RESID 12 (K): 3.090 0.374 ----- -0.733 0.775 -0.153 RESID 13 (A): 4.658 0.161 ----- 0.065 0.208 0.111 RESID 14 (S): -1.445 -0.077 ----- 0.455 -0.321 -0.484 RESID 15 (E): 2.096 0.128 ----- -9.066 0.428 0.187 RESID 16 (A): 0.788 -0.110 ----- -0.144 -0.404 -0.105 RESID 17 (L): -1.854 -0.296 ----- 0.065 0.794 -0.391 RESID 18 (K): -2.329 -0.431 ----- -0.866 -0.807 -0.377 RESID 19 (P): ----- -0.083 ----- 0.503 -0.335 ----- RESID 20 (D): -0.258 -0.252 ----- 0.443 -0.122 -0.019 RESID 21 (S): -2.643 -0.010 ----- 0.096 0.015 -0.259 RESID 22 (Q): -3.650 -0.477 ----- ----- ----- -0.543 RESID 23 (K): 0.191 -0.757 ----- 0.699 -4.257 -0.370 RESID 24 (S): 11.229 -0.467 ----- -0.382 -0.447 -1.354 RESID 25 (Y): 1.555 -0.988 ----- 2.878 -1.311 0.005 RESID 26 (A): -1.641 -0.486 ----- 2.272 -1.473 0.108 RESID 27 (E): 0.523 -0.038 ----- 0.526 0.701 -0.393 RESID 28 (Q): 3.073 -0.279 ----- 2.276 0.340 -0.314 RESID 29 (G): -1.037 ----- ----- 0.737 ----- 0.412 RESID 30 (K): 2.008 0.289 ----- 0.796 -1.509 0.171 RESID 31 (E): 0.071 -0.089 ----- 2.900 2.395 -0.363 RESID 32 (Y): -3.598 0.131 ----- -1.209 -0.617 -0.608 RESID 33 (I): 3.334 -0.305 ----- 0.995 -1.944 0.651 RESID 34 (T): -5.551 -0.039 ----- 1.499 -0.298 -0.074 RESID 35 (D): 0.291 -0.146 ----- 0.811 -0.097 -0.422 RESID 36 (K): -0.700 -0.385 ----- 0.143 -1.711 0.166 RESID 37 (A): 0.285 -0.157 ----- 0.763 -0.637 -0.077 RESID 38 (D): -1.517 0.042 ----- -0.022 1.676 -0.350 RESID 39 (K): -3.352 -0.266 ----- 1.348 -1.023 -0.097 RESID 40 (V): -2.324 -0.272 ----- 1.141 0.721 -0.358 RESID 41 (A): 2.284 -0.433 ----- 1.062 -0.885 0.533 RESID 42 (G): -2.250 ----- ----- 0.479 ----- -0.188 RESID 43 (K): 4.473 -0.171 ----- 0.285 -1.370 -0.310 RESID 44 (V): 2.973 -0.472 ----- 0.372 -1.895 -0.424 RESID 45 (Q): 4.144 -0.422 ----- -0.771 -0.301 -0.461 RESID 46 (P): ----- -0.402 ----- -1.223 0.223 ----- RESID 47 (E): 6.022 -0.544 ----- 0.626 -0.962 -0.510 RESID 48 (D): 2.174 -0.445 ----- 2.536 -12.458 -0.315 RESID 49 (N): 2.223 -0.171 ----- -1.052 0.764 -0.234 RESID 50 (K): 0.900 0.177 ----- ----- ----- -0.417 RESID 51 (G): -1.753 ----- ----- 0.583 ----- 0.228 RESID 52 (V): -0.788 -1.042 ----- 2.052 -2.330 -0.514 RESID 53 (F): 3.121 -0.501 ----- -0.304 -2.153 -0.729 RESID 54 (Q): 2.122 -0.791 ----- 1.076 -2.370 -1.064 RESID 55 (G): 0.733 ----- ----- 0.221 ----- -1.109 RESID 56 (V): ----- ----- ----- ----- ----- -0.183 RESID 57 (H): 3.488 -0.254 ----- ----- ----- 0.039 RESID 58 (D): 0.197 -0.029 ----- ----- ----- 0.151 RESID 59 (S): 1.601 -0.645 ----- 1.426 -0.622 -0.638 RESID 60 (A): 2.549 -0.274 ----- 0.682 -0.682 -0.038 RESID 61 (E): 0.737 -0.416 ----- 0.921 -1.424 -0.053 RESID 62 (K): 2.207 -0.376 ----- 1.011 -1.167 -0.185 RESID 63 (G): 0.238 ----- ----- 0.244 ----- -0.075 RESID 64 (K): 0.100 0.233 ----- -0.124 1.124 -0.020 RESID 65 (D): 4.645 0.306 ----- -1.008 0.255 0.096 RESID 66 (N): 2.074 -0.118 ----- 0.134 -0.863 -0.116 RESID 67 (A): 1.257 -0.375 ----- 0.798 -2.010 -0.190 RESID 68 (E): 2.294 -0.118 ----- 0.845 -1.126 -0.098 RESID 69 (G): 1.333 ----- ----- 0.680 ----- -0.276 RESID 70 (Q): 0.044 0.044 ----- -0.473 -1.265 -0.355 RESID 71 (G): -2.667 ----- ----- 0.577 ----- -0.185 RESID 72 (E): 1.442 0.282 ----- -0.961 0.799 -0.111 RESID 73 (S): 2.394 0.096 ----- -1.204 1.270 0.229 RESID 74 (L): 2.649 0.069 ----- 1.339 0.683 0.630 RESID 75 (A): 0.020 0.036 ----- 0.504 0.098 0.393 RESID 76 (D): -1.258 0.174 ----- -1.306 -0.013 -0.206 RESID 77 (Q): 1.694 0.199 ----- -0.784 1.181 -0.137 RESID 78 (A): -1.173 0.008 ----- -0.096 0.599 0.788 RESID 79 (R): -1.231 -0.040 ----- 0.516 0.493 -0.060 RESID 80 (D): 0.627 0.102 ----- -1.400 -0.592 0.041 RESID 81 (Y): -0.457 0.013 ----- 0.653 -0.126 0.599 RESID 82 (M): -1.095 0.218 ----- -1.194 0.548 -0.244 RESID 83 (G): 2.123 ----- ----- 0.161 ----- 0.430 RESID 84 (A): 1.019 0.062 ----- 0.181 0.284 0.617 RESID 85 (A): -1.028 0.144 ----- -0.042 0.004 0.182 RESID 86 (K): -1.302 -0.065 ----- 0.473 0.639 0.109 RESID 87 (S): -0.961 0.121 ----- 0.554 0.178 0.280 RESID 88 (K): -1.954 0.298 ----- -1.638 -0.591 0.184 RESID 89 (L): -2.139 0.100 ----- 0.382 0.519 -0.052 RESID 90 (N): 0.193 0.082 ----- 0.199 0.143 0.379 RESID 91 (D): 0.282 -0.013 ----- -0.172 -0.360 0.492 RESID 92 (A): 1.450 0.037 ----- 0.485 -0.253 0.840 RESID 93 (V): -1.364 0.117 ----- -0.222 0.127 0.248 RESID 94 (E): 1.695 0.150 ----- 0.191 -0.101 0.359 RESID 95 (Y): 0.925 0.075 ----- 0.157 0.190 0.837 RESID 96 (V): -1.473 0.125 ----- -0.183 0.294 0.276 RESID 97 (S): -0.933 0.014 ----- 0.396 0.934 -0.170 RESID 98 (G): -1.410 ----- ----- 0.273 ----- 0.245 RESID 99 (R): -0.841 0.050 ----- -0.252 0.014 0.164 RESID 100 (V): -1.060 0.204 ----- -1.074 0.224 0.533 RESID 101 (H): 4.625 0.143 ----- 0.653 -0.099 0.479 RESID 102 (G): 0.710 ----- ----- -0.561 ----- 0.167 RESID 103 (E): 1.216 -0.030 ----- 6.371 1.733 -0.472 RESID 104 (E): 3.308 -0.331 ----- 0.208 -1.056 -0.141 RESID 105 (D): 4.623 -0.419 ----- 1.822 -0.920 -0.299 RESID 106 (P): ----- 0.633 ----- 0.959 1.854 ----- RESID 107 (T): -3.678 0.461 ----- -0.530 1.309 0.360 RESID 108 (K): 4.503 -0.030 ----- 0.380 -0.778 -0.783 DATA CS_STAT_INFO N RMS: 2.787 ppm Count: 100 Average Difference: -0.754 +/- 2.697 ppm DATA CS_STAT_INFO HA RMS: 0.319 ppm Count: 118 Average Difference: 0.118 +/- 0.298 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.494 ppm Count: 98 Average Difference: -0.272 +/- 1.477 ppm DATA CS_STAT_INFO CB RMS: 1.734 ppm Count: 86 Average Difference: 0.373 +/- 1.703 ppm DATA CS_STAT_INFO HN RMS: 0.412 ppm Count: 103 Average Difference: 0.075 +/- 0.407 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 3 (D): HA 4.610 4.610 4.908 -0.298 RESID 3 (D): H 8.330 8.330 8.245 0.085 RESID 4 (A): N 124.218 124.218 121.987 2.231 RESID 4 (A): HA 4.260 4.260 5.224 -0.964 RESID 4 (A): CA 53.000 53.000 51.956 1.044 RESID 4 (A): CB 18.965 18.965 20.538 -1.573 RESID 4 (A): H 8.180 8.180 8.802 -0.622 RESID 5 (G): N 107.349 107.349 107.003 0.346 RESID 5 (G): CA 45.100 45.100 45.055 0.045 RESID 5 (G): H 8.344 8.344 8.272 0.072 RESID 6 (R): N 119.351 119.351 118.830 0.521 RESID 6 (R): HA 4.270 4.270 4.813 -0.543 RESID 6 (R): H 7.971 7.971 8.243 -0.272 RESID 7 (K): N 122.700 122.700 118.859 3.841 RESID 7 (K): HA 4.280 4.280 5.075 -0.795 RESID 7 (K): CA 56.400 56.400 55.684 0.716 RESID 7 (K): CB 32.900 32.900 34.985 -2.085 RESID 7 (K): H 8.034 8.034 8.829 -0.795 RESID 8 (G): H 8.340 8.340 8.603 -0.263 RESID 9 (F): N 122.017 122.017 117.562 4.455 RESID 9 (F): HA 4.620 4.620 5.150 -0.530 RESID 9 (F): CA 56.000 56.000 58.888 -2.888 RESID 9 (F): CB 39.950 39.950 40.448 -0.498 RESID 9 (F): H 8.093 8.093 9.695 -1.602 RESID 10 (G): N 120.389 120.389 108.449 11.940 RESID 10 (G): CA 45.554 45.554 44.866 0.688 RESID 10 (G): H 7.996 7.996 7.685 0.311 RESID 11 (E): N 120.847 120.847 120.859 -0.012 RESID 11 (E): HA 4.260 4.260 4.180 0.080 RESID 11 (E): CA 57.061 57.061 56.889 0.172 RESID 11 (E): CB 30.200 30.200 29.461 0.739 RESID 11 (E): H 8.168 8.168 8.169 -0.001 RESID 12 (K): N 121.524 121.524 123.626 -2.102 RESID 12 (K): HA 4.280 4.280 4.418 -0.138 RESID 12 (K): CA 56.552 56.552 55.605 0.947 RESID 12 (K): CB 32.800 32.800 33.048 -0.248 RESID 12 (K): H 8.273 8.273 8.081 0.192 RESID 13 (A): N 124.765 124.765 122.035 2.730 RESID 13 (A): HA 4.260 4.260 4.225 0.035 RESID 13 (A): CA 53.056 53.056 52.342 0.714 RESID 13 (A): CB 18.900 18.900 18.647 0.253 RESID 13 (A): H 8.288 8.288 8.284 0.004 RESID 14 (S): N 114.047 114.047 115.671 -1.624 RESID 14 (S): HA 4.342 4.342 4.398 -0.056 RESID 14 (S): CA 58.918 58.918 57.733 1.185 RESID 14 (S): CB 63.539 63.539 64.194 -0.655 RESID 14 (S): H 8.145 8.145 8.302 -0.157 RESID 15 (E): N 122.145 122.145 120.910 1.235 RESID 15 (E): HA 4.260 4.260 4.080 0.180 RESID 15 (E): CA 48.017 48.017 57.452 -9.435 RESID 15 (E): CB 30.341 30.341 29.132 1.209 RESID 15 (E): H 8.223 8.223 8.690 -0.467 RESID 16 (A): N 123.491 123.491 121.820 1.671 RESID 16 (A): HA 4.284 4.284 4.081 0.203 RESID 16 (A): CA 52.500 52.500 52.768 -0.268 RESID 16 (A): CB 19.200 19.200 18.689 0.512 RESID 16 (A): H 8.033 8.033 8.390 -0.357 RESID 17 (L): N 120.066 120.066 122.772 -2.706 RESID 17 (L): HA 4.334 4.334 4.359 -0.025 RESID 17 (L): CA 54.900 54.900 54.651 0.249 RESID 17 (L): CB 42.300 42.300 43.373 -1.073 RESID 17 (L): H 7.901 7.901 7.829 0.072 RESID 18 (K): N 122.658 122.658 121.761 0.897 RESID 18 (K): HA 4.280 4.280 4.263 0.017 RESID 18 (K): CA 54.000 54.000 56.078 -2.078 RESID 18 (K): CB 32.637 32.637 31.732 0.905 RESID 18 (K): H 8.081 8.081 8.207 -0.126 RESID 19 (P): HA 4.427 4.427 4.599 -0.172 RESID 19 (P): CA 63.300 63.300 62.926 0.374 RESID 19 (P): CB 31.900 31.900 32.381 -0.481 RESID 20 (D): N 119.912 119.912 117.001 2.911 RESID 20 (D): HA 4.571 4.571 5.123 -0.552 RESID 20 (D): CA 54.500 54.500 53.606 0.894 RESID 20 (D): CB 40.900 40.900 41.632 -0.732 RESID 20 (D): H 8.398 8.398 8.684 -0.286 RESID 21 (S): N 115.552 115.552 115.852 -0.300 RESID 21 (S): HA 4.513 4.513 4.794 -0.281 RESID 21 (S): CA 58.726 58.726 57.728 0.998 RESID 21 (S): CB 63.709 63.709 64.568 -0.859 RESID 21 (S): H 8.113 8.113 8.649 -0.536 RESID 22 (Q): N 119.920 119.920 121.458 -1.538 RESID 22 (Q): HA 4.280 4.280 4.700 -0.420 RESID 22 (Q): H 8.224 8.224 8.523 -0.299 RESID 23 (K): N 121.734 121.734 121.520 0.214 RESID 23 (K): HA 4.280 4.280 4.998 -0.718 RESID 23 (K): CA 56.173 56.173 55.568 0.605 RESID 23 (K): CB 30.593 30.593 34.365 -3.772 RESID 23 (K): H 8.415 8.415 9.080 -0.665 RESID 24 (S): N 126.408 126.408 115.417 10.991 RESID 24 (S): HA 4.510 4.510 5.137 -0.627 RESID 24 (S): CA 57.341 57.341 57.622 -0.281 RESID 24 (S): CB 63.800 63.800 64.350 -0.550 RESID 24 (S): H 7.595 7.595 8.903 -1.308 RESID 25 (Y): N 120.790 120.790 120.752 0.038 RESID 25 (Y): HA 4.456 4.456 5.155 -0.699 RESID 25 (Y): CA 59.736 59.736 58.311 1.425 RESID 25 (Y): CB 38.069 38.069 40.011 -1.942 RESID 25 (Y): H 8.370 8.370 9.426 -1.056 RESID 26 (A): N 122.684 122.684 125.909 -3.225 RESID 26 (A): HA 4.164 4.164 5.183 -1.019 RESID 26 (A): CA 54.000 54.000 51.628 2.372 RESID 26 (A): CB 18.900 18.900 21.835 -2.935 RESID 26 (A): H 8.405 8.405 8.490 -0.085 RESID 27 (E): N 118.504 118.504 118.766 -0.262 RESID 27 (E): HA 4.116 4.116 4.807 -0.691 RESID 27 (E): CA 58.000 58.000 55.962 2.038 RESID 27 (E): CB 30.000 30.000 32.028 -2.028 RESID 27 (E): H 7.988 7.988 8.895 -0.907 RESID 28 (Q): N 119.735 119.735 118.191 1.544 RESID 28 (Q): HA 4.224 4.224 4.709 -0.485 RESID 28 (Q): CA 57.600 57.600 55.655 1.945 RESID 28 (Q): CB 29.400 29.400 30.638 -1.238 RESID 28 (Q): H 8.282 8.282 8.873 -0.591 RESID 29 (G): N 108.734 108.734 108.378 0.356 RESID 29 (G): CA 46.400 46.400 44.948 1.452 RESID 29 (G): H 8.645 8.645 8.738 -0.093 RESID 30 (K): N 120.800 120.800 117.903 2.897 RESID 30 (K): HA 4.280 4.280 4.488 -0.208 RESID 30 (K): CA 57.992 57.992 55.791 2.201 RESID 30 (K): CB 29.800 29.800 33.572 -3.772 RESID 30 (K): H 8.140 8.140 7.978 0.162 RESID 31 (E): N 119.994 119.994 119.168 0.826 RESID 31 (E): HA 4.260 4.260 4.713 -0.453 RESID 31 (E): CA 59.400 59.400 55.777 3.623 RESID 31 (E): CB 32.521 32.521 31.771 0.750 RESID 31 (E): H 8.039 8.039 8.854 -0.815 RESID 32 (Y): N 119.254 119.254 119.216 0.038 RESID 32 (Y): HA 4.630 4.630 4.951 -0.321 RESID 32 (Y): CA 58.020 58.020 57.738 0.282 RESID 32 (Y): CB 39.160 39.160 39.798 -0.638 RESID 32 (Y): H 7.994 7.994 8.835 -0.841 RESID 33 (I): N 121.600 121.600 118.954 2.646 RESID 33 (I): HA 4.024 4.024 4.968 -0.944 RESID 33 (I): CA 62.100 62.100 59.983 2.116 RESID 33 (I): CB 38.300 38.300 41.689 -3.389 RESID 33 (I): H 8.260 8.260 8.184 0.076 RESID 34 (T): N 115.849 115.849 111.546 4.303 RESID 34 (T): HA 4.480 4.480 4.967 -0.487 RESID 34 (T): CA 63.600 63.600 61.380 2.220 RESID 34 (T): CB 69.300 69.300 71.697 -2.397 RESID 34 (T): H 8.082 8.082 8.385 -0.303 RESID 35 (D): N 122.190 122.190 119.215 2.975 RESID 35 (D): HA 4.554 4.554 4.853 -0.299 RESID 35 (D): CA 55.400 55.400 53.831 1.569 RESID 35 (D): CB 41.500 41.500 43.033 -1.533 RESID 35 (D): H 8.102 8.102 9.021 -0.919 RESID 36 (K): N 119.451 119.451 118.881 0.570 RESID 36 (K): HA 4.210 4.210 5.079 -0.869 RESID 36 (K): CA 56.500 56.500 55.458 1.042 RESID 36 (K): CB 32.500 32.500 34.508 -2.009 RESID 36 (K): H 7.983 7.983 8.668 -0.685 RESID 37 (A): N 123.038 123.038 122.687 0.351 RESID 37 (A): HA 4.181 4.181 4.956 -0.775 RESID 37 (A): CA 53.600 53.600 52.074 1.526 RESID 37 (A): CB 18.800 18.800 20.836 -2.036 RESID 37 (A): H 8.241 8.241 9.044 -0.803 RESID 38 (D): N 118.323 118.323 119.384 -1.061 RESID 38 (D): HA 4.504 4.504 5.148 -0.644 RESID 38 (D): CA 55.100 55.100 53.539 1.561 RESID 38 (D): CB 41.000 41.000 42.498 -1.498 RESID 38 (D): H 8.144 8.144 8.822 -0.678 RESID 39 (K): N 120.011 120.011 121.614 -1.603 RESID 39 (K): HA 4.275 4.275 4.578 -0.303 RESID 39 (K): CA 56.900 56.900 56.491 0.409 RESID 39 (K): CB 32.754 32.754 32.722 0.032 RESID 39 (K): H 7.960 7.960 8.757 -0.797 RESID 40 (V): N 119.113 119.113 117.576 1.537 RESID 40 (V): HA 4.044 4.044 4.322 -0.278 RESID 40 (V): CA 62.900 62.900 61.985 0.915 RESID 40 (V): CB 32.500 32.500 32.340 0.160 RESID 40 (V): H 7.948 7.948 8.216 -0.268 RESID 41 (A): N 125.220 125.220 125.180 0.040 RESID 41 (A): HA 4.294 4.294 5.346 -1.052 RESID 41 (A): CA 52.900 52.900 51.963 0.937 RESID 41 (A): CB 19.100 19.100 21.421 -2.321 RESID 41 (A): H 8.168 8.168 9.059 -0.891 RESID 42 (G): N 107.007 107.007 108.956 -1.949 RESID 42 (G): CA 45.400 45.400 44.745 0.655 RESID 42 (G): H 8.130 8.130 8.500 -0.370 RESID 43 (K): N 122.310 122.310 118.399 3.911 RESID 43 (K): HA 4.371 4.371 4.084 0.287 RESID 43 (K): CA 56.000 56.000 57.081 -1.081 RESID 43 (K): CB 33.000 33.000 32.464 0.536 RESID 43 (K): H 8.253 8.253 7.958 0.295 RESID 44 (V): N 120.734 120.734 122.804 -2.070 RESID 44 (V): HA 4.140 4.140 4.107 0.033 RESID 44 (V): CA 62.000 62.000 63.461 -1.461 RESID 44 (V): CB 32.700 32.700 32.711 -0.011 RESID 44 (V): H 8.026 8.026 8.345 -0.319 RESID 45 (Q): N 124.893 124.893 125.541 -0.648 RESID 45 (Q): HA 4.280 4.280 4.528 -0.248 RESID 45 (Q): CA 53.400 53.400 54.924 -1.524 RESID 45 (Q): CB 29.000 29.000 27.968 1.032 RESID 45 (Q): H 8.385 8.385 8.337 0.048 RESID 46 (P): HA 4.171 4.171 4.345 -0.174 RESID 46 (P): CA 61.800 61.800 63.815 -2.015 RESID 46 (P): CB 32.929 32.929 32.443 0.486 RESID 47 (E): N 123.526 123.526 118.162 5.364 RESID 47 (E): HA 4.260 4.260 4.359 -0.099 RESID 47 (E): CA 56.200 56.200 56.160 0.040 RESID 47 (E): CB 30.700 30.700 29.820 0.880 RESID 47 (E): H 8.039 8.039 8.068 -0.029 RESID 48 (D): N 122.131 122.131 119.051 3.080 RESID 48 (D): HA 4.598 4.598 4.423 0.175 RESID 48 (D): CA 56.330 56.330 54.990 1.339 RESID 48 (D): CB 30.700 30.700 41.095 -10.395 RESID 48 (D): H 8.402 8.402 8.080 0.322 RESID 49 (N): N 121.154 121.154 117.981 3.173 RESID 49 (N): HA 4.700 4.700 4.657 0.043 RESID 49 (N): CA 51.600 51.600 53.226 -1.626 RESID 49 (N): CB 41.573 41.573 39.276 2.297 RESID 49 (N): H 8.338 8.338 8.468 -0.130 RESID 50 (K): N 120.660 120.660 119.565 1.095 RESID 50 (K): HA 4.299 4.299 3.888 0.411 RESID 50 (K): H 8.247 8.247 8.450 -0.203 RESID 51 (G): N 108.915 108.915 108.131 0.784 RESID 51 (G): CA 45.400 45.400 44.584 0.816 RESID 51 (G): H 8.320 8.320 7.859 0.461 RESID 52 (V): N 118.906 118.906 116.355 2.551 RESID 52 (V): HA 4.046 4.046 4.937 -0.891 RESID 52 (V): CA 62.400 62.400 61.561 0.839 RESID 52 (V): CB 32.500 32.500 33.372 -0.872 RESID 52 (V): H 7.836 7.836 8.397 -0.561 RESID 53 (F): N 123.002 123.002 117.953 5.049 RESID 53 (F): HA 4.648 4.648 4.848 -0.200 RESID 53 (F): CA 57.600 57.600 58.899 -1.299 RESID 53 (F): CB 39.400 39.400 40.345 -0.945 RESID 53 (F): H 8.284 8.284 8.356 -0.072 RESID 54 (Q): N 122.278 122.278 116.016 6.262 RESID 54 (Q): HA 4.313 4.313 4.443 -0.130 RESID 54 (Q): CA 55.800 55.800 56.275 -0.475 RESID 54 (Q): CB 29.500 29.500 31.810 -2.310 RESID 54 (Q): H 8.223 8.223 8.672 -0.449 RESID 55 (G): N 109.285 109.285 109.641 -0.356 RESID 55 (G): CA 45.200 45.200 44.814 0.386 RESID 55 (G): H 7.900 7.900 8.164 -0.264 RESID 56 (V): H 7.898 7.898 7.154 0.744 RESID 57 (H): N 120.411 120.411 118.429 1.982 RESID 57 (H): HA 4.249 4.249 4.342 -0.093 RESID 57 (H): H 8.529 8.529 8.320 0.209 RESID 58 (D): N 120.960 120.960 120.292 0.668 RESID 58 (D): HA 4.610 4.610 4.508 0.102 RESID 58 (D): H 8.234 8.234 8.303 -0.069 RESID 59 (S): N 116.391 116.391 114.321 2.070 RESID 59 (S): HA 4.398 4.398 4.120 0.278 RESID 59 (S): CA 58.500 58.500 58.773 -0.273 RESID 59 (S): CB 63.700 63.700 62.606 1.094 RESID 59 (S): H 8.248 8.248 8.390 -0.142 RESID 60 (A): N 125.620 125.620 127.923 -2.303 RESID 60 (A): HA 4.308 4.308 4.717 -0.409 RESID 60 (A): CA 52.800 52.800 51.078 1.722 RESID 60 (A): CB 19.161 19.161 21.297 -2.136 RESID 60 (A): H 8.290 8.290 8.028 0.262 RESID 61 (E): N 119.550 119.550 119.005 0.545 RESID 61 (E): HA 4.251 4.251 4.671 -0.420 RESID 61 (E): CA 56.600 56.600 55.700 0.900 RESID 61 (E): CB 30.100 30.100 31.641 -1.541 RESID 61 (E): H 8.206 8.206 8.566 -0.360 RESID 62 (K): N 122.003 122.003 119.176 2.827 RESID 62 (K): HA 4.300 4.300 4.406 -0.106 RESID 62 (K): CA 56.800 56.800 56.262 0.538 RESID 62 (K): CB 32.900 32.900 34.327 -1.427 RESID 62 (K): H 8.157 8.157 8.643 -0.486 RESID 63 (G): N 109.728 109.728 109.492 0.236 RESID 63 (G): CA 45.300 45.300 45.517 -0.217 RESID 63 (G): H 8.371 8.371 8.404 -0.033 RESID 64 (K): N 120.537 120.537 119.865 0.672 RESID 64 (K): HA 4.340 4.340 4.313 0.027 RESID 64 (K): CA 56.200 56.200 55.976 0.224 RESID 64 (K): CB 33.000 33.000 33.265 -0.265 RESID 64 (K): H 8.078 8.078 8.527 -0.449 RESID 65 (D): N 120.981 120.981 118.409 2.572 RESID 65 (D): HA 4.590 4.590 4.453 0.137 RESID 65 (D): CA 54.300 54.300 54.759 -0.459 RESID 65 (D): CB 41.200 41.200 41.199 0.001 RESID 65 (D): H 8.336 8.336 8.273 0.063 RESID 66 (N): N 119.056 119.056 118.638 0.418 RESID 66 (N): HA 4.691 4.691 4.641 0.050 RESID 66 (N): CA 53.200 53.200 53.622 -0.422 RESID 66 (N): CB 39.000 39.000 39.123 -0.123 RESID 66 (N): H 8.280 8.280 8.723 -0.443 RESID 67 (A): N 124.164 124.164 122.799 1.365 RESID 67 (A): HA 4.313 4.313 4.470 -0.157 RESID 67 (A): CA 52.724 52.724 52.176 0.548 RESID 67 (A): CB 19.171 19.171 19.355 -0.183 RESID 67 (A): H 8.248 8.248 8.037 0.211 RESID 68 (E): N 119.599 119.599 119.469 0.130 RESID 68 (E): HA 4.282 4.282 4.458 -0.176 RESID 68 (E): CA 56.812 56.812 56.040 0.772 RESID 68 (E): CB 30.126 30.126 31.208 -1.082 RESID 68 (E): H 8.295 8.295 8.648 -0.353 RESID 69 (G): N 109.616 109.616 108.166 1.450 RESID 69 (G): CA 45.440 45.440 44.447 0.993 RESID 69 (G): H 8.348 8.348 7.814 0.534 RESID 70 (Q): N 119.476 119.476 117.997 1.479 RESID 70 (Q): HA 4.388 4.388 4.353 0.035 RESID 70 (Q): CA 55.860 55.860 55.525 0.335 RESID 70 (Q): CB 29.500 29.500 30.486 -0.986 RESID 70 (Q): H 8.200 8.200 8.600 -0.400 RESID 71 (G): N 109.928 109.928 108.400 1.528 RESID 71 (G): CA 45.360 45.360 44.861 0.499 RESID 71 (G): H 8.438 8.438 8.063 0.375 RESID 72 (E): N 120.438 120.438 119.537 0.901 RESID 72 (E): HA 4.398 4.398 4.571 -0.173 RESID 72 (E): CA 56.400 56.400 56.635 -0.235 RESID 72 (E): CB 30.700 30.700 30.602 0.098 RESID 72 (E): H 8.296 8.296 8.647 -0.351 RESID 73 (S): N 117.699 117.699 114.103 3.596 RESID 73 (S): HA 4.601 4.601 4.386 0.215 RESID 73 (S): CA 58.011 58.011 58.590 -0.579 RESID 73 (S): CB 64.816 64.816 62.905 1.911 RESID 73 (S): H 8.666 8.666 7.934 0.732 RESID 74 (L): N 125.422 125.422 123.690 1.732 RESID 74 (L): HA 4.241 4.241 4.247 -0.006 RESID 74 (L): CA 57.723 57.723 56.290 1.433 RESID 74 (L): CB 42.155 42.155 41.718 0.437 RESID 74 (L): H 8.899 8.899 8.280 0.619 RESID 75 (A): N 120.685 120.685 121.148 -0.463 RESID 75 (A): HA 4.021 4.021 3.922 0.099 RESID 75 (A): CA 54.800 54.800 54.778 0.022 RESID 75 (A): CB 18.600 18.600 17.889 0.711 RESID 75 (A): H 8.389 8.389 8.151 0.238 RESID 76 (D): N 117.754 117.754 118.487 -0.733 RESID 76 (D): HA 4.434 4.434 4.277 0.157 RESID 76 (D): CA 56.700 56.700 57.285 -0.585 RESID 76 (D): CB 40.683 40.683 40.639 0.044 RESID 76 (D): H 7.777 7.777 7.926 -0.149 RESID 77 (Q): N 119.402 119.402 117.932 1.470 RESID 77 (Q): HA 4.221 4.221 4.007 0.214 RESID 77 (Q): CA 57.844 57.844 58.602 -0.757 RESID 77 (Q): CB 29.602 29.602 28.494 1.108 RESID 77 (Q): H 8.038 8.038 7.948 0.090 RESID 78 (A): N 121.376 121.376 122.462 -1.086 RESID 78 (A): HA 4.171 4.171 4.103 0.068 RESID 78 (A): CA 54.550 54.550 54.930 -0.380 RESID 78 (A): CB 18.854 18.854 18.328 0.526 RESID 78 (A): H 8.427 8.427 7.339 1.088 RESID 79 (R): N 117.905 117.905 119.038 -1.133 RESID 79 (R): HA 4.018 4.018 4.071 -0.053 RESID 79 (R): CA 59.293 59.293 58.746 0.547 RESID 79 (R): CB 30.159 30.159 29.671 0.488 RESID 79 (R): H 8.031 8.031 8.205 -0.174 RESID 80 (D): N 120.290 120.290 119.823 0.467 RESID 80 (D): HA 4.561 4.561 4.478 0.083 RESID 80 (D): CA 56.276 56.276 57.416 -1.140 RESID 80 (D): CB 40.500 40.500 41.076 -0.576 RESID 80 (D): H 8.126 8.126 7.914 0.212 RESID 81 (Y): N 120.191 120.191 120.730 -0.539 RESID 81 (Y): HA 4.340 4.340 4.319 0.021 RESID 81 (Y): CA 61.119 61.119 60.461 0.658 RESID 81 (Y): CB 38.500 38.500 38.664 -0.164 RESID 81 (Y): H 8.250 8.250 7.656 0.594 RESID 82 (M): N 117.996 117.996 119.533 -1.537 RESID 82 (M): HA 4.222 4.222 3.960 0.262 RESID 82 (M): CA 58.618 58.618 60.101 -1.483 RESID 82 (M): CB 32.875 32.875 32.339 0.536 RESID 82 (M): H 8.354 8.354 8.665 -0.311 RESID 83 (G): N 106.902 106.902 104.631 2.271 RESID 83 (G): CA 47.200 47.200 47.187 0.013 RESID 83 (G): H 8.365 8.365 7.805 0.560 RESID 84 (A): N 124.830 124.830 123.262 1.568 RESID 84 (A): HA 4.318 4.318 4.281 0.037 RESID 84 (A): CA 54.278 54.278 53.847 0.431 RESID 84 (A): CB 18.569 18.569 18.201 0.368 RESID 84 (A): H 7.950 7.950 7.264 0.686 RESID 85 (A): N 120.542 120.542 121.139 -0.597 RESID 85 (A): HA 4.037 4.037 3.901 0.136 RESID 85 (A): CA 54.979 54.979 54.878 0.101 RESID 85 (A): CB 18.500 18.500 18.175 0.325 RESID 85 (A): H 8.274 8.274 8.051 0.223 RESID 86 (K): N 116.920 116.920 119.071 -2.151 RESID 86 (K): HA 3.887 3.887 4.042 -0.155 RESID 86 (K): CA 60.060 60.060 58.670 1.390 RESID 86 (K): CB 32.300 32.300 31.606 0.694 RESID 86 (K): H 8.265 8.265 7.570 0.695 RESID 87 (S): N 113.664 113.664 115.304 -1.640 RESID 87 (S): HA 4.312 4.312 4.182 0.130 RESID 87 (S): CA 61.330 61.330 61.499 -0.169 RESID 87 (S): CB 62.900 62.900 62.816 0.084 RESID 87 (S): H 7.926 7.926 7.806 0.120 RESID 88 (K): N 120.310 120.310 120.910 -0.600 RESID 88 (K): HA 4.386 4.386 4.058 0.328 RESID 88 (K): CA 57.344 57.344 59.035 -1.690 RESID 88 (K): CB 31.800 31.800 32.362 -0.562 RESID 88 (K): H 7.859 7.859 7.648 0.211 RESID 89 (L): N 119.648 119.648 121.450 -1.802 RESID 89 (L): HA 4.101 4.101 3.960 0.141 RESID 89 (L): CA 58.067 58.067 57.830 0.237 RESID 89 (L): CB 41.500 41.500 40.895 0.605 RESID 89 (L): H 8.158 8.158 7.871 0.287 RESID 90 (N): N 117.422 117.422 117.200 0.222 RESID 90 (N): HA 4.398 4.398 4.371 0.027 RESID 90 (N): CA 57.059 57.059 56.331 0.728 RESID 90 (N): CB 38.500 38.500 38.012 0.488 RESID 90 (N): H 8.240 8.240 7.969 0.271 RESID 91 (D): N 119.945 119.945 118.144 1.801 RESID 91 (D): HA 4.441 4.441 4.422 0.019 RESID 91 (D): CA 57.344 57.344 57.840 -0.495 RESID 91 (D): CB 40.300 40.300 40.718 -0.418 RESID 91 (D): H 8.111 8.111 7.596 0.515 RESID 92 (A): N 123.226 123.226 122.475 0.751 RESID 92 (A): HA 4.174 4.174 4.189 -0.015 RESID 92 (A): CA 55.373 55.373 54.798 0.575 RESID 92 (A): CB 18.300 18.300 18.464 -0.164 RESID 92 (A): H 8.240 8.240 7.477 0.763 RESID 93 (V): N 117.940 117.940 119.451 -1.511 RESID 93 (V): HA 3.599 3.599 3.493 0.106 RESID 93 (V): CA 66.893 66.893 67.066 -0.173 RESID 93 (V): CB 31.613 31.613 31.381 0.232 RESID 93 (V): H 8.410 8.410 8.151 0.259 RESID 94 (E): N 120.610 120.610 118.645 1.965 RESID 94 (E): HA 4.050 4.050 3.878 0.172 RESID 94 (E): CA 59.600 59.600 59.574 0.026 RESID 94 (E): CB 29.600 29.600 29.680 -0.080 RESID 94 (E): H 8.289 8.289 7.932 0.357 RESID 95 (Y): N 120.241 120.241 118.875 1.366 RESID 95 (Y): HA 4.270 4.270 4.205 0.065 RESID 95 (Y): CA 61.300 61.300 61.943 -0.643 RESID 95 (Y): CB 38.700 38.700 38.693 0.007 RESID 95 (Y): H 8.186 8.186 7.393 0.793 RESID 96 (V): N 116.942 116.942 118.350 -1.408 RESID 96 (V): HA 3.546 3.546 3.615 -0.069 RESID 96 (V): CA 66.070 66.070 66.300 -0.230 RESID 96 (V): CB 31.745 31.745 31.523 0.222 RESID 96 (V): H 8.394 8.394 8.169 0.225 RESID 97 (S): N 113.924 113.924 115.040 -1.116 RESID 97 (S): HA 4.145 4.145 4.121 0.024 RESID 97 (S): CA 61.393 61.393 61.164 0.229 RESID 97 (S): CB 63.415 63.415 62.444 0.971 RESID 97 (S): H 8.433 8.433 8.622 -0.189 RESID 98 (G): N 107.509 107.509 109.080 -1.571 RESID 98 (G): CA 46.298 46.298 46.113 0.185 RESID 98 (G): H 7.899 7.899 7.700 0.199 RESID 99 (R): N 119.471 119.471 119.979 -0.508 RESID 99 (R): HA 4.268 4.268 4.258 0.010 RESID 99 (R): CA 56.527 56.527 56.785 -0.258 RESID 99 (R): CB 30.300 30.300 30.234 0.066 RESID 99 (R): H 7.696 7.696 7.858 -0.162 RESID 100 (V): N 117.316 117.316 117.558 -0.242 RESID 100 (V): HA 3.960 3.960 3.685 0.275 RESID 100 (V): CA 63.400 63.400 63.997 -0.597 RESID 100 (V): CB 32.320 32.320 31.883 0.437 RESID 100 (V): H 7.906 7.906 7.113 0.793 RESID 101 (H): N 119.155 119.155 119.471 -0.316 RESID 101 (H): HA 4.701 4.701 4.157 0.544 RESID 101 (H): CA 56.200 56.200 57.104 -0.904 RESID 101 (H): CB 30.048 30.048 28.612 1.436 RESID 101 (H): H 8.130 8.130 7.387 0.743 RESID 102 (G): N 109.145 109.145 113.710 -4.565 RESID 102 (G): CA 45.333 45.333 44.257 1.076 RESID 102 (G): H 8.086 8.086 7.966 0.120 RESID 103 (E): N 119.345 119.345 118.283 1.062 RESID 103 (E): HA 4.330 4.330 4.482 -0.152 RESID 103 (E): CA 62.300 62.300 55.300 7.000 RESID 103 (E): CB 32.754 32.754 30.482 2.272 RESID 103 (E): H 7.932 7.932 7.705 0.227 RESID 104 (E): N 122.105 122.105 120.708 1.397 RESID 104 (E): HA 4.272 4.272 4.317 -0.045 RESID 104 (E): CA 56.232 56.232 57.406 -1.174 RESID 104 (E): CB 30.500 30.500 30.920 -0.420 RESID 104 (E): H 8.325 8.325 8.684 -0.359 RESID 105 (D): N 124.188 124.188 117.813 6.375 RESID 105 (D): HA 4.610 4.610 4.506 0.104 RESID 105 (D): CA 54.520 54.520 54.874 -0.354 RESID 105 (D): CB 40.700 40.700 40.846 -0.146 RESID 105 (D): H 8.077 8.077 8.207 -0.130 RESID 106 (P): HA 4.484 4.484 4.537 -0.053 RESID 106 (P): CA 63.824 63.824 63.293 0.531 RESID 106 (P): CB 32.200 32.200 32.460 -0.260 RESID 107 (T): N 111.950 111.950 112.425 -0.475 RESID 107 (T): HA 4.273 4.273 4.795 -0.522 RESID 107 (T): CA 62.700 62.700 62.256 0.444 RESID 107 (T): CB 69.400 69.400 70.052 -0.652 RESID 107 (T): H 8.339 8.339 8.368 -0.029 RESID 108 (K): N 123.349 123.349 123.147 0.202 RESID 108 (K): HA 4.357 4.357 4.621 -0.264 RESID 108 (K): CA 56.000 56.000 55.690 0.310 RESID 108 (K): CB 32.800 32.800 32.762 0.038 RESID 108 (K): H 7.727 7.727 8.193 -0.466 N HA C CA CB H RESID 4 (A): 2.231 -0.964 ----- 1.044 -1.573 -0.622 RESID 5 (G): 0.346 ----- ----- 0.045 ----- 0.072 RESID 6 (R): 0.521 -0.543 ----- ----- ----- -0.272 RESID 7 (K): 3.841 -0.795 ----- 0.716 -2.085 -0.795 RESID 8 (G): ----- ----- ----- ----- ----- -0.263 RESID 9 (F): 4.455 -0.530 ----- -2.888 -0.498 -1.602 RESID 10 (G): 11.940 ----- ----- 0.688 ----- 0.311 RESID 11 (E): -0.012 0.080 ----- 0.172 0.739 -0.001 RESID 12 (K): -2.102 -0.138 ----- 0.947 -0.248 0.192 RESID 13 (A): 2.730 0.035 ----- 0.714 0.253 0.004 RESID 14 (S): -1.624 -0.056 ----- 1.185 -0.655 -0.157 RESID 15 (E): 1.235 0.180 ----- -9.435 1.209 -0.467 RESID 16 (A): 1.671 0.203 ----- -0.268 0.512 -0.357 RESID 17 (L): -2.706 -0.025 ----- 0.249 -1.073 0.072 RESID 18 (K): 0.897 0.017 ----- -2.078 0.905 -0.126 RESID 19 (P): ----- -0.172 ----- 0.374 -0.481 ----- RESID 20 (D): 2.911 -0.552 ----- 0.894 -0.732 -0.286 RESID 21 (S): -0.300 -0.281 ----- 0.998 -0.859 -0.536 RESID 22 (Q): -1.538 -0.420 ----- ----- ----- -0.299 RESID 23 (K): 0.214 -0.718 ----- 0.605 -3.772 -0.665 RESID 24 (S): 10.991 -0.627 ----- -0.281 -0.550 -1.308 RESID 25 (Y): 0.038 -0.699 ----- 1.425 -1.942 -1.056 RESID 26 (A): -3.225 -1.019 ----- 2.372 -2.935 -0.085 RESID 27 (E): -0.262 -0.691 ----- 2.038 -2.028 -0.907 RESID 28 (Q): 1.544 -0.485 ----- 1.945 -1.238 -0.591 RESID 29 (G): 0.356 ----- ----- 1.452 ----- -0.093 RESID 30 (K): 2.897 -0.208 ----- 2.201 -3.772 0.162 RESID 31 (E): 0.826 -0.453 ----- 3.623 0.750 -0.815 RESID 32 (Y): 0.038 -0.321 ----- 0.282 -0.638 -0.841 RESID 33 (I): 2.646 -0.944 ----- 2.116 -3.389 0.076 RESID 34 (T): 4.303 -0.487 ----- 2.220 -2.397 -0.303 RESID 35 (D): 2.975 -0.299 ----- 1.569 -1.533 -0.919 RESID 36 (K): 0.570 -0.869 ----- 1.042 -2.009 -0.685 RESID 37 (A): 0.351 -0.775 ----- 1.526 -2.036 -0.803 RESID 38 (D): -1.061 -0.644 ----- 1.561 -1.498 -0.678 RESID 39 (K): -1.603 -0.303 ----- 0.409 0.032 -0.797 RESID 40 (V): 1.537 -0.278 ----- 0.915 0.160 -0.268 RESID 41 (A): 0.040 -1.052 ----- 0.937 -2.321 -0.891 RESID 42 (G): -1.949 ----- ----- 0.655 ----- -0.370 RESID 43 (K): 3.911 0.287 ----- -1.081 0.536 0.295 RESID 44 (V): -2.070 0.033 ----- -1.461 -0.011 -0.319 RESID 45 (Q): -0.648 -0.248 ----- -1.524 1.032 0.048 RESID 46 (P): ----- -0.174 ----- -2.015 0.486 ----- RESID 47 (E): 5.364 -0.099 ----- 0.040 0.880 -0.029 RESID 48 (D): 3.080 0.175 ----- 1.339 -10.395 0.322 RESID 49 (N): 3.173 0.043 ----- -1.626 2.297 -0.130 RESID 50 (K): 1.095 0.411 ----- ----- ----- -0.203 RESID 51 (G): 0.784 ----- ----- 0.816 ----- 0.461 RESID 52 (V): 2.551 -0.891 ----- 0.839 -0.872 -0.561 RESID 53 (F): 5.049 -0.200 ----- -1.299 -0.945 -0.072 RESID 54 (Q): 6.262 -0.130 ----- -0.475 -2.310 -0.449 RESID 55 (G): -0.356 ----- ----- 0.386 ----- -0.264 RESID 56 (V): ----- ----- ----- ----- ----- 0.744 RESID 57 (H): 1.982 -0.093 ----- ----- ----- 0.209 RESID 58 (D): 0.668 0.102 ----- ----- ----- -0.069 RESID 59 (S): 2.070 0.278 ----- -0.273 1.094 -0.142 RESID 60 (A): -2.303 -0.409 ----- 1.722 -2.136 0.262 RESID 61 (E): 0.545 -0.420 ----- 0.900 -1.541 -0.360 RESID 62 (K): 2.827 -0.106 ----- 0.538 -1.427 -0.486 RESID 63 (G): 0.236 ----- ----- -0.217 ----- -0.033 RESID 64 (K): 0.672 0.027 ----- 0.224 -0.265 -0.449 RESID 65 (D): 2.572 0.137 ----- -0.459 0.001 0.063 RESID 66 (N): 0.418 0.050 ----- -0.422 -0.123 -0.443 RESID 67 (A): 1.365 -0.157 ----- 0.548 -0.183 0.211 RESID 68 (E): 0.130 -0.176 ----- 0.772 -1.082 -0.353 RESID 69 (G): 1.450 ----- ----- 0.993 ----- 0.534 RESID 70 (Q): 1.479 0.035 ----- 0.335 -0.986 -0.400 RESID 71 (G): 1.528 ----- ----- 0.499 ----- 0.375 RESID 72 (E): 0.901 -0.173 ----- -0.235 0.098 -0.351 RESID 73 (S): 3.596 0.215 ----- -0.579 1.911 0.732 RESID 74 (L): 1.732 -0.006 ----- 1.433 0.437 0.619 RESID 75 (A): -0.463 0.099 ----- 0.022 0.711 0.238 RESID 76 (D): -0.733 0.157 ----- -0.585 0.044 -0.149 RESID 77 (Q): 1.470 0.214 ----- -0.757 1.108 0.090 RESID 78 (A): -1.086 0.068 ----- -0.380 0.526 1.088 RESID 79 (R): -1.133 -0.053 ----- 0.547 0.488 -0.174 RESID 80 (D): 0.467 0.083 ----- -1.140 -0.576 0.212 RESID 81 (Y): -0.539 0.021 ----- 0.658 -0.164 0.594 RESID 82 (M): -1.537 0.262 ----- -1.483 0.536 -0.311 RESID 83 (G): 2.271 ----- ----- 0.013 ----- 0.560 RESID 84 (A): 1.568 0.037 ----- 0.431 0.368 0.686 RESID 85 (A): -0.597 0.136 ----- 0.101 0.325 0.223 RESID 86 (K): -2.151 -0.155 ----- 1.390 0.694 0.695 RESID 87 (S): -1.640 0.130 ----- -0.169 0.084 0.120 RESID 88 (K): -0.600 0.328 ----- -1.690 -0.562 0.211 RESID 89 (L): -1.802 0.141 ----- 0.237 0.605 0.287 RESID 90 (N): 0.222 0.027 ----- 0.728 0.488 0.271 RESID 91 (D): 1.801 0.019 ----- -0.495 -0.418 0.515 RESID 92 (A): 0.751 -0.015 ----- 0.575 -0.164 0.763 RESID 93 (V): -1.511 0.106 ----- -0.173 0.232 0.259 RESID 94 (E): 1.965 0.172 ----- 0.026 -0.080 0.357 RESID 95 (Y): 1.366 0.065 ----- -0.643 0.007 0.793 RESID 96 (V): -1.408 -0.069 ----- -0.230 0.222 0.225 RESID 97 (S): -1.116 0.024 ----- 0.229 0.971 -0.189 RESID 98 (G): -1.571 ----- ----- 0.185 ----- 0.199 RESID 99 (R): -0.508 0.010 ----- -0.258 0.066 -0.162 RESID 100 (V): -0.242 0.275 ----- -0.597 0.437 0.793 RESID 101 (H): -0.316 0.544 ----- -0.904 1.436 0.743 RESID 102 (G): -4.565 ----- ----- 1.076 ----- 0.120 RESID 103 (E): 1.062 -0.152 ----- 7.000 2.272 0.227 RESID 104 (E): 1.397 -0.045 ----- -1.174 -0.420 -0.359 RESID 105 (D): 6.375 0.104 ----- -0.354 -0.146 -0.130 RESID 106 (P): ----- -0.053 ----- 0.531 -0.260 ----- RESID 107 (T): -0.475 -0.522 ----- 0.444 -0.652 -0.029 RESID 108 (K): 0.202 -0.264 ----- 0.310 0.038 -0.466 DATA CS_STAT_INFO N RMS: 2.672 ppm Count: 100 Average Difference: -0.927 +/- 2.519 ppm DATA CS_STAT_INFO HA RMS: 0.391 ppm Count: 118 Average Difference: 0.118 +/- 0.374 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.620 ppm Count: 98 Average Difference: -0.257 +/- 1.608 ppm DATA CS_STAT_INFO CB RMS: 1.703 ppm Count: 86 Average Difference: 0.477 +/- 1.645 ppm DATA CS_STAT_INFO HN RMS: 0.502 ppm Count: 103 Average Difference: 0.086 +/- 0.497 ppm