For BMRB entry 18812: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 10 (G): C 174.100 174.100 173.546 0.554 RESID 10 (G): CA 45.300 45.300 45.478 -0.178 RESID 10 (G): H 8.500 8.500 7.883 0.617 RESID 11 (T): N 113.700 113.700 113.282 0.418 RESID 11 (T): HA 4.350 4.350 4.425 -0.075 RESID 11 (T): C 174.700 174.700 174.871 -0.171 RESID 11 (T): CA 62.000 62.000 61.785 0.215 RESID 11 (T): CB 69.800 69.800 69.323 0.477 RESID 11 (T): H 8.100 8.100 7.948 0.152 RESID 12 (L): N 124.100 124.100 125.219 -1.119 RESID 12 (L): C 177.600 177.600 175.929 1.671 RESID 12 (L): CA 55.400 55.400 54.419 0.981 RESID 12 (L): CB 42.000 42.000 40.689 1.311 RESID 12 (L): H 8.380 8.380 7.728 0.652 RESID 13 (E): N 121.500 121.500 124.051 -2.551 RESID 13 (E): HA 4.220 4.220 4.288 -0.068 RESID 13 (E): C 176.300 176.300 176.429 -0.129 RESID 13 (E): CA 56.900 56.900 55.931 0.969 RESID 13 (E): CB 29.600 29.600 29.187 0.413 RESID 13 (E): H 8.440 8.440 8.197 0.243 RESID 14 (A): N 124.300 124.300 129.727 -5.427 RESID 14 (A): CA 52.600 52.600 51.977 0.623 RESID 14 (A): CB 19.000 19.000 19.606 -0.606 RESID 14 (A): H 8.280 8.280 8.436 -0.156 RESID 15 (Q): N 118.700 118.700 121.178 -2.478 RESID 15 (Q): HA 4.400 4.400 4.839 -0.439 RESID 15 (Q): C 176.300 176.300 174.913 1.387 RESID 15 (Q): CA 55.800 55.800 55.919 -0.119 RESID 15 (Q): CB 29.300 29.300 30.423 -1.123 RESID 15 (Q): H 8.360 8.360 8.889 -0.529 RESID 16 (T): N 114.800 114.800 112.259 2.541 RESID 16 (T): C 174.400 174.400 173.442 0.958 RESID 16 (T): CA 62.000 62.000 61.712 0.288 RESID 16 (T): CB 69.700 69.700 69.387 0.313 RESID 16 (T): H 8.200 8.200 7.966 0.234 RESID 17 (Q): N 122.200 122.200 122.056 0.144 RESID 17 (Q): C 175.900 175.900 175.841 0.059 RESID 17 (Q): CA 55.500 55.500 56.189 -0.689 RESID 17 (Q): CB 29.600 29.600 29.814 -0.214 RESID 17 (Q): H 8.430 8.430 8.531 -0.101 RESID 18 (G): N 110.100 110.100 109.450 0.650 RESID 18 (G): CA 44.500 44.500 45.245 -0.745 RESID 18 (G): H 8.360 8.360 7.962 0.398 RESID 19 (P): HA 4.460 4.460 4.317 0.143 RESID 19 (P): C 177.700 177.700 176.421 1.279 RESID 19 (P): CA 63.600 63.600 63.634 -0.034 RESID 19 (P): CB 31.900 31.900 31.994 -0.094 RESID 20 (G): N 109.600 109.600 106.281 3.319 RESID 20 (G): C 174.100 174.100 172.658 1.442 RESID 20 (G): CA 45.200 45.200 45.447 -0.247 RESID 20 (G): H 8.630 8.630 7.663 0.967 RESID 21 (S): N 115.300 115.300 118.331 -3.031 RESID 21 (S): HA 4.460 4.460 4.955 -0.495 RESID 21 (S): C 174.100 174.100 172.356 1.744 RESID 21 (S): CA 58.300 58.300 56.554 1.746 RESID 21 (S): CB 63.900 63.900 64.344 -0.444 RESID 21 (S): H 8.150 8.150 8.120 0.030 RESID 22 (P): HA 4.440 4.440 4.482 -0.042 RESID 22 (P): C 176.800 176.800 175.386 1.414 RESID 22 (P): CA 63.100 63.100 63.075 0.025 RESID 22 (P): CB 32.100 32.100 31.350 0.750 RESID 23 (E): N 120.900 120.900 124.099 -3.199 RESID 23 (E): HA 4.280 4.280 4.582 -0.302 RESID 23 (E): C 177.000 177.000 176.376 0.624 RESID 23 (E): CA 56.600 56.600 55.511 1.089 RESID 23 (E): CB 30.400 30.400 32.922 -2.522 RESID 23 (E): H 8.630 8.630 7.853 0.777 RESID 24 (G): N 109.800 109.800 111.843 -2.043 RESID 24 (G): C 173.600 173.600 174.981 -1.381 RESID 24 (G): CA 45.100 45.100 46.007 -0.907 RESID 24 (G): H 8.450 8.450 8.521 -0.071 RESID 25 (V): N 120.600 120.600 119.054 1.546 RESID 25 (V): HA 4.460 4.460 4.384 0.076 RESID 25 (V): CA 59.700 59.700 59.460 0.240 RESID 25 (V): CB 32.600 32.600 31.511 1.089 RESID 25 (V): H 7.990 7.990 7.485 0.505 RESID 27 (P): HA 4.520 4.520 4.474 0.046 RESID 27 (P): C 177.200 177.200 175.684 1.516 RESID 27 (P): CA 63.100 63.100 62.968 0.132 RESID 27 (P): CB 32.000 32.000 30.560 1.440 RESID 28 (T): N 113.000 113.000 118.385 -5.385 RESID 28 (T): HA 4.270 4.270 4.321 -0.051 RESID 28 (T): C 174.400 174.400 173.780 0.620 RESID 28 (T): CA 62.000 62.000 61.366 0.634 RESID 28 (T): CB 69.700 69.700 71.101 -1.401 RESID 28 (T): H 8.160 8.160 7.997 0.163 RESID 29 (D): N 122.100 122.100 125.685 -3.585 RESID 29 (D): HA 4.580 4.580 4.242 0.338 RESID 29 (D): CA 54.300 54.300 56.468 -2.168 RESID 29 (D): CB 40.900 40.900 41.073 -0.173 RESID 29 (D): H 8.290 8.290 8.632 -0.342 RESID 30 (R): N 120.300 120.300 119.781 0.519 RESID 30 (R): HA 4.190 4.190 4.339 -0.149 RESID 30 (R): C 175.600 175.600 175.300 0.300 RESID 30 (R): CA 56.200 56.200 55.443 0.757 RESID 30 (R): CB 30.800 30.800 29.422 1.377 RESID 30 (R): H 8.070 8.070 7.988 0.082 RESID 31 (F): N 120.500 120.500 123.424 -2.924 RESID 31 (F): CB 38.800 38.800 38.437 0.363 RESID 31 (F): H 8.240 8.240 7.782 0.458 RESID 32 (P): HA 4.440 4.440 4.294 0.146 RESID 32 (P): C 177.200 177.200 177.755 -0.555 RESID 32 (P): CA 63.400 63.400 65.220 -1.820 RESID 32 (P): CB 31.700 31.700 31.783 -0.083 RESID 33 (L): N 121.000 121.000 115.587 5.413 RESID 33 (L): HA 4.330 4.330 4.284 0.046 RESID 33 (L): CA 55.600 55.600 55.199 0.401 RESID 33 (L): CB 42.100 42.100 41.461 0.639 RESID 33 (L): H 8.290 8.290 7.853 0.437 RESID 34 (L): N 122.100 122.100 119.174 2.926 RESID 34 (L): HA 4.310 4.310 4.426 -0.116 RESID 34 (L): C 177.300 177.300 177.161 0.139 RESID 34 (L): CA 55.200 55.200 54.389 0.811 RESID 34 (L): CB 41.900 41.900 39.996 1.904 RESID 34 (L): H 8.110 8.110 7.693 0.417 RESID 35 (A): N 123.400 123.400 122.299 1.101 RESID 35 (A): HA 4.280 4.280 4.427 -0.147 RESID 35 (A): C 177.600 177.600 177.152 0.448 RESID 35 (A): CA 52.700 52.700 52.302 0.398 RESID 35 (A): CB 18.800 18.800 19.626 -0.826 RESID 35 (A): H 8.140 8.140 7.779 0.361 RESID 36 (L): N 120.000 120.000 121.088 -1.088 RESID 36 (L): HA 4.260 4.260 4.566 -0.306 RESID 36 (L): CA 55.500 55.500 54.550 0.950 RESID 36 (L): CB 42.000 42.000 43.274 -1.274 RESID 36 (L): H 7.990 7.990 7.436 0.554 RESID 37 (L): N 122.700 122.700 126.103 -3.403 RESID 37 (L): HA 4.380 4.380 4.606 -0.226 RESID 37 (L): C 177.100 177.100 176.070 1.030 RESID 37 (L): CA 55.000 55.000 54.363 0.637 RESID 37 (L): CB 42.100 42.100 42.621 -0.521 RESID 37 (L): H 8.190 8.190 8.432 -0.242 RESID 38 (R): N 121.600 121.600 123.419 -1.819 RESID 38 (R): HA 4.470 4.470 4.671 -0.201 RESID 38 (R): C 176.200 176.200 175.256 0.944 RESID 38 (R): CA 55.100 55.100 54.072 1.028 RESID 38 (R): CB 31.200 31.200 32.640 -1.440 RESID 38 (R): H 8.040 8.040 8.221 -0.181 RESID 39 (R): N 123.600 123.600 120.129 3.471 RESID 39 (R): HA 4.370 4.370 4.239 0.131 RESID 39 (R): C 175.500 175.500 176.390 -0.890 RESID 39 (R): CA 56.700 56.700 58.868 -2.168 RESID 39 (R): CB 31.200 31.200 30.559 0.641 RESID 39 (R): H 8.840 8.840 8.559 0.281 RESID 40 (T): N 113.900 113.900 113.190 0.710 RESID 40 (T): HA 4.770 4.770 4.337 0.433 RESID 40 (T): C 175.300 175.300 173.781 1.519 RESID 40 (T): CA 59.500 59.500 61.475 -1.975 RESID 40 (T): CB 71.700 71.700 68.648 3.052 RESID 40 (T): H 8.150 8.150 7.928 0.222 RESID 41 (L): N 123.100 123.100 129.998 -6.898 RESID 41 (L): HA 4.470 4.470 4.731 -0.261 RESID 41 (L): C 179.700 179.700 177.745 1.955 RESID 41 (L): CA 54.900 54.900 54.975 -0.075 RESID 41 (L): CB 43.000 43.000 40.473 2.527 RESID 41 (L): H 9.480 9.480 8.575 0.905 RESID 42 (T): N 115.100 115.100 120.130 -5.030 RESID 42 (T): HA 4.580 4.580 4.313 0.267 RESID 42 (T): C 175.400 175.400 175.775 -0.375 RESID 42 (T): CA 60.900 60.900 61.209 -0.309 RESID 42 (T): CB 70.600 70.600 71.038 -0.438 RESID 42 (T): H 8.790 8.790 8.359 0.431 RESID 43 (E): N 121.400 121.400 121.613 -0.213 RESID 43 (E): HA 4.020 4.020 4.013 0.007 RESID 43 (E): C 179.100 179.100 178.827 0.273 RESID 43 (E): CA 59.700 59.700 60.469 -0.769 RESID 43 (E): CB 28.900 28.900 29.320 -0.420 RESID 43 (E): H 9.020 9.020 8.907 0.113 RESID 44 (E): N 118.300 118.300 118.258 0.042 RESID 44 (E): HA 4.020 4.020 4.006 0.014 RESID 44 (E): C 179.700 179.700 179.277 0.423 RESID 44 (E): CA 60.200 60.200 59.836 0.364 RESID 44 (E): CB 29.000 29.000 28.869 0.131 RESID 44 (E): H 8.810 8.810 8.733 0.077 RESID 45 (Q): N 119.300 119.300 118.803 0.497 RESID 45 (Q): HA 4.220 4.220 4.128 0.092 RESID 45 (Q): C 178.500 178.500 178.460 0.040 RESID 45 (Q): CA 58.300 58.300 58.495 -0.195 RESID 45 (Q): CB 29.200 29.200 28.936 0.264 RESID 45 (Q): H 7.800 7.800 7.588 0.212 RESID 46 (V): N 121.000 121.000 121.292 -0.292 RESID 46 (V): HA 3.400 3.400 3.741 -0.341 RESID 46 (V): C 177.500 177.500 178.355 -0.855 RESID 46 (V): CA 67.600 67.600 66.493 1.107 RESID 46 (V): CB 31.300 31.300 31.000 0.299 RESID 46 (V): H 8.420 8.420 8.239 0.181 RESID 47 (Q): N 115.900 115.900 117.509 -1.609 RESID 47 (Q): HA 3.890 3.890 4.080 -0.190 RESID 47 (Q): C 178.500 178.500 178.669 -0.169 RESID 47 (Q): CA 58.800 58.800 58.139 0.661 RESID 47 (Q): CB 27.700 27.700 27.725 -0.025 RESID 47 (Q): H 7.470 7.470 8.804 -1.334 RESID 48 (E): N 121.400 121.400 121.846 -0.446 RESID 48 (E): HA 4.120 4.120 4.150 -0.030 RESID 48 (E): C 178.500 178.500 178.923 -0.423 RESID 48 (E): CA 59.300 59.300 59.663 -0.363 RESID 48 (E): CB 29.800 29.800 29.428 0.372 RESID 48 (E): H 7.940 7.940 8.149 -0.209 RESID 49 (V): N 120.300 120.300 119.870 0.430 RESID 49 (V): HA 3.590 3.590 3.767 -0.177 RESID 49 (V): CA 67.200 67.200 66.534 0.666 RESID 49 (V): CB 31.500 31.500 31.859 -0.359 RESID 49 (V): H 8.580 8.580 8.094 0.486 RESID 50 (V): N 118.700 118.700 116.909 1.791 RESID 50 (V): HA 3.220 3.220 3.805 -0.585 RESID 50 (V): C 178.600 178.600 177.505 1.095 RESID 50 (V): CA 67.500 67.500 65.948 1.552 RESID 50 (V): CB 31.400 31.400 30.819 0.581 RESID 50 (V): H 8.350 8.350 8.316 0.034 RESID 51 (A): N 123.200 123.200 123.295 -0.095 RESID 51 (A): HA 3.830 3.830 4.148 -0.318 RESID 51 (A): C 180.100 180.100 179.149 0.951 RESID 51 (A): CA 55.300 55.300 55.064 0.236 RESID 51 (A): CB 17.700 17.700 18.654 -0.954 RESID 51 (A): H 8.320 8.320 8.031 0.289 RESID 52 (K): N 117.200 117.200 117.710 -0.510 RESID 52 (K): HA 4.120 4.120 4.343 -0.223 RESID 52 (K): C 180.200 180.200 179.041 1.159 RESID 52 (K): CA 59.200 59.200 58.266 0.934 RESID 52 (K): CB 32.700 32.700 32.821 -0.121 RESID 52 (K): H 8.170 8.170 7.745 0.425 RESID 53 (L): N 118.600 118.600 119.765 -1.165 RESID 53 (L): HA 3.390 3.390 3.518 -0.128 RESID 53 (L): C 176.300 176.300 178.413 -2.113 RESID 53 (L): CA 56.300 56.300 57.400 -1.100 RESID 53 (L): CB 44.300 44.300 41.685 2.615 RESID 53 (L): H 8.170 8.170 8.406 -0.236 RESID 54 (T): N 103.000 103.000 110.903 -7.903 RESID 54 (T): HA 3.490 3.490 4.102 -0.612 RESID 54 (T): C 173.600 173.600 174.287 -0.687 RESID 54 (T): CA 60.800 60.800 63.026 -2.226 RESID 54 (T): CB 69.700 69.700 69.073 0.627 RESID 54 (T): H 6.990 6.990 7.587 -0.597 RESID 55 (D): N 126.400 126.400 122.454 3.946 RESID 55 (D): HA 4.630 4.630 4.923 -0.293 RESID 55 (D): CA 52.600 52.600 50.917 1.683 RESID 55 (D): CB 42.200 42.200 42.454 -0.254 RESID 55 (D): H 6.900 6.900 7.789 -0.889 RESID 56 (P): HA 4.340 4.340 4.531 -0.191 RESID 56 (P): C 178.500 178.500 177.654 0.846 RESID 56 (P): CA 65.100 65.100 64.113 0.987 RESID 56 (P): CB 32.100 32.100 32.331 -0.231 RESID 57 (E): N 115.700 115.700 119.456 -3.756 RESID 57 (E): C 176.300 176.300 177.627 -1.327 RESID 57 (E): CA 59.600 59.600 58.113 1.487 RESID 57 (E): CB 29.400 29.400 29.837 -0.437 RESID 57 (E): H 8.640 8.640 7.891 0.749 RESID 58 (S): N 115.000 115.000 114.939 0.061 RESID 58 (S): HA 4.260 4.260 4.262 -0.002 RESID 58 (S): C 177.400 177.400 177.150 0.250 RESID 58 (S): CA 62.900 62.900 61.297 1.603 RESID 58 (S): CB 69.300 69.300 63.376 5.924 RESID 58 (S): H 8.180 8.180 8.646 -0.466 RESID 60 (A): N 123.000 123.000 122.572 0.428 RESID 60 (A): HA 4.630 4.630 4.122 0.508 RESID 60 (A): C 180.600 180.600 178.636 1.964 RESID 60 (A): CA 53.600 53.600 54.216 -0.616 RESID 60 (A): CB 19.200 19.200 18.518 0.682 RESID 60 (A): H 8.020 8.020 7.753 0.267 RESID 61 (Q): N 114.000 114.000 114.866 -0.866 RESID 61 (Q): HA 4.020 4.020 4.317 -0.297 RESID 61 (Q): C 176.900 176.900 177.656 -0.756 RESID 61 (Q): CA 54.900 54.900 56.276 -1.376 RESID 61 (Q): CB 28.500 28.500 29.816 -1.316 RESID 61 (Q): H 7.500 7.500 7.877 -0.377 RESID 62 (I): N 123.900 123.900 121.652 2.248 RESID 62 (I): HA 3.780 3.780 3.688 0.092 RESID 62 (I): C 176.800 176.800 177.073 -0.273 RESID 62 (I): CA 65.900 65.900 64.258 1.642 RESID 62 (I): CB 37.700 37.700 38.291 -0.591 RESID 62 (I): H 7.240 7.240 8.010 -0.770 RESID 63 (D): N 114.100 114.100 115.606 -1.506 RESID 63 (D): HA 4.810 4.810 4.639 0.171 RESID 63 (D): C 177.500 177.500 177.135 0.365 RESID 63 (D): CA 51.700 51.700 53.992 -2.292 RESID 63 (D): CB 40.300 40.300 43.465 -3.166 RESID 63 (D): H 7.860 7.860 7.667 0.193 RESID 64 (G): N 104.800 104.800 109.000 -4.200 RESID 64 (G): C 173.400 173.400 173.809 -0.409 RESID 64 (G): CA 45.900 45.900 45.317 0.583 RESID 64 (G): H 7.860 7.860 8.097 -0.237 RESID 65 (V): N 117.700 117.700 116.119 1.581 RESID 65 (V): HA 4.500 4.500 4.488 0.012 RESID 65 (V): C 173.300 173.300 174.319 -1.019 RESID 65 (V): CA 60.100 60.100 60.181 -0.081 RESID 65 (V): CB 36.100 36.100 34.872 1.228 RESID 65 (V): H 7.550 7.550 7.605 -0.055 RESID 66 (V): N 129.500 129.500 123.410 6.090 RESID 66 (V): HA 4.730 4.730 4.446 0.284 RESID 66 (V): C 174.300 174.300 175.086 -0.786 RESID 66 (V): CA 61.500 61.500 62.109 -0.609 RESID 66 (V): CB 31.800 31.800 31.693 0.107 RESID 66 (V): H 8.540 8.540 8.307 0.233 RESID 67 (S): N 123.500 123.500 122.839 0.661 RESID 67 (S): HA 5.510 5.510 4.740 0.770 RESID 67 (S): CA 55.700 55.700 56.925 -1.225 RESID 67 (S): CB 66.100 66.100 67.077 -0.977 RESID 67 (S): H 9.370 9.370 8.233 1.137 RESID 68 (K): C 177.100 177.100 177.458 -0.358 RESID 69 (D): N 114.800 114.800 116.277 -1.477 RESID 69 (D): HA 4.450 4.450 4.422 0.028 RESID 69 (D): C 178.800 178.800 177.858 0.942 RESID 69 (D): CA 56.900 56.900 56.442 0.458 RESID 69 (D): CB 40.400 40.400 39.831 0.569 RESID 69 (D): H 8.420 8.420 8.605 -0.185 RESID 70 (E): N 120.300 120.300 119.436 0.864 RESID 70 (E): HA 4.150 4.150 4.039 0.111 RESID 70 (E): C 178.000 178.000 178.578 -0.578 RESID 70 (E): CA 59.200 59.200 58.788 0.412 RESID 70 (E): CB 28.600 28.600 28.957 -0.357 RESID 70 (E): H 7.600 7.600 8.405 -0.805 RESID 71 (I): N 119.100 119.100 120.656 -1.556 RESID 71 (I): HA 3.430 3.430 3.563 -0.133 RESID 71 (I): C 177.300 177.300 178.016 -0.716 RESID 71 (I): CA 67.300 67.300 65.470 1.830 RESID 71 (I): CB 37.800 37.800 37.696 0.104 RESID 71 (I): H 8.050 8.050 7.757 0.293 RESID 72 (E): N 116.200 116.200 119.529 -3.329 RESID 72 (E): HA 3.650 3.650 3.887 -0.237 RESID 72 (E): C 178.000 178.000 178.843 -0.843 RESID 72 (E): CA 61.000 61.000 59.723 1.277 RESID 72 (E): CB 30.200 30.200 29.156 1.044 RESID 72 (E): H 8.460 8.460 8.045 0.415 RESID 73 (K): N 118.600 118.600 120.662 -2.062 RESID 73 (K): C 179.000 179.000 179.178 -0.178 RESID 73 (K): CA 59.400 59.400 58.666 0.734 RESID 73 (K): CB 32.600 32.600 32.085 0.515 RESID 73 (K): H 8.020 8.020 7.446 0.574 RESID 74 (F): N 118.500 118.500 117.791 0.709 RESID 74 (F): HA 4.320 4.320 4.271 0.049 RESID 74 (F): C 179.400 179.400 178.410 0.990 RESID 74 (F): CA 61.300 61.300 61.289 0.011 RESID 74 (F): CB 38.300 38.300 38.850 -0.550 RESID 74 (F): H 8.870 8.870 8.444 0.426 RESID 75 (I): N 119.000 119.000 120.021 -1.021 RESID 75 (I): HA 3.770 3.770 3.609 0.161 RESID 75 (I): C 177.900 177.900 178.492 -0.592 RESID 75 (I): CA 66.800 66.800 65.414 1.386 RESID 75 (I): CB 38.500 38.500 37.719 0.780 RESID 75 (I): H 8.570 8.570 8.379 0.191 RESID 76 (A): N 122.200 122.200 121.490 0.710 RESID 76 (A): HA 4.570 4.570 3.980 0.590 RESID 76 (A): C 181.000 181.000 179.004 1.996 RESID 76 (A): CA 54.600 54.600 54.651 -0.052 RESID 76 (A): CB 18.400 18.400 18.148 0.252 RESID 76 (A): H 8.230 8.230 8.381 -0.151 RESID 77 (D): N 117.200 117.200 117.878 -0.678 RESID 77 (D): HA 4.440 4.440 4.458 -0.018 RESID 77 (D): C 177.200 177.200 177.106 0.094 RESID 77 (D): CA 56.700 56.700 56.461 0.240 RESID 77 (D): CB 41.100 41.100 41.254 -0.154 RESID 77 (D): H 7.900 7.900 7.827 0.073 RESID 78 (V): N 118.100 118.100 118.622 -0.522 RESID 78 (V): HA 3.970 3.970 4.118 -0.148 RESID 78 (V): C 177.800 177.800 175.160 2.640 RESID 78 (V): CA 64.800 64.800 61.792 3.008 RESID 78 (V): CB 32.700 32.700 30.598 2.102 RESID 78 (V): H 7.730 7.730 7.555 0.175 RESID 79 (T): N 109.800 109.800 111.500 -1.700 RESID 79 (T): HA 4.100 4.100 3.819 0.281 RESID 79 (T): C 175.700 175.700 174.749 0.951 RESID 79 (T): CA 69.400 69.400 63.844 5.556 RESID 79 (T): CB 63.100 63.100 67.749 -4.649 RESID 79 (T): H 8.830 8.830 7.664 1.166 RESID 80 (K): N 115.700 115.700 121.331 -5.631 RESID 80 (K): HA 4.010 4.010 4.387 -0.377 RESID 80 (K): CA 55.700 55.700 57.484 -1.784 RESID 80 (K): CB 28.400 28.400 32.771 -4.371 RESID 80 (K): H 8.440 8.440 7.676 0.764 RESID 81 (D): N 119.600 119.600 114.570 5.030 RESID 81 (D): HA 4.850 4.850 4.356 0.494 RESID 81 (D): C 174.400 174.400 174.818 -0.418 RESID 81 (D): CA 51.200 51.200 56.074 -4.874 RESID 81 (D): CB 44.400 44.400 40.479 3.921 RESID 81 (D): H 8.140 8.140 7.904 0.236 RESID 82 (E): N 120.500 120.500 116.965 3.535 RESID 82 (E): HA 4.450 4.450 4.776 -0.326 RESID 82 (E): CA 54.200 54.200 53.630 0.570 RESID 82 (E): CB 29.900 29.900 30.706 -0.806 RESID 82 (E): H 8.810 8.810 8.173 0.637 RESID 83 (P): HA 4.650 4.650 4.759 -0.109 RESID 83 (P): C 176.900 176.900 176.295 0.605 RESID 83 (P): CA 62.400 62.400 62.576 -0.176 RESID 83 (P): CB 32.600 32.600 31.432 1.168 RESID 84 (T): N 115.300 115.300 119.409 -4.109 RESID 84 (T): HA 4.590 4.590 4.620 -0.030 RESID 84 (T): C 175.000 175.000 175.163 -0.163 RESID 84 (T): CA 59.800 59.800 59.340 0.460 RESID 84 (T): CB 71.700 71.700 71.662 0.038 RESID 84 (T): H 9.550 9.550 8.979 0.571 RESID 85 (A): N 124.400 124.400 125.364 -0.964 RESID 85 (A): HA 4.060 4.060 4.116 -0.056 RESID 85 (A): C 180.900 180.900 179.539 1.361 RESID 85 (A): CA 55.300 55.300 55.454 -0.154 RESID 85 (A): CB 18.000 18.000 18.481 -0.481 RESID 85 (A): H 8.970 8.970 8.792 0.178 RESID 86 (Q): N 116.500 116.500 118.251 -1.751 RESID 86 (Q): HA 4.120 4.120 4.011 0.109 RESID 86 (Q): CA 58.900 58.900 59.357 -0.457 RESID 86 (Q): CB 28.100 28.100 28.390 -0.290 RESID 86 (Q): H 8.680 8.680 8.211 0.469 RESID 87 (D): N 122.300 122.300 120.283 2.017 RESID 87 (D): HA 4.600 4.600 4.413 0.187 RESID 87 (D): C 178.200 178.200 178.804 -0.604 RESID 87 (D): CA 57.800 57.800 57.561 0.239 RESID 87 (D): CB 39.700 39.700 40.697 -0.997 RESID 87 (D): H 7.820 7.820 7.734 0.086 RESID 88 (I): N 120.900 120.900 119.883 1.017 RESID 88 (I): HA 3.480 3.480 3.742 -0.262 RESID 88 (I): C 177.800 177.800 178.261 -0.461 RESID 88 (I): CA 65.800 65.800 64.734 1.066 RESID 88 (I): CB 38.300 38.300 37.770 0.530 RESID 88 (I): H 8.160 8.160 8.234 -0.074 RESID 89 (S): N 113.200 113.200 115.476 -2.276 RESID 89 (S): HA 4.240 4.240 4.149 0.091 RESID 89 (S): C 177.200 177.200 176.710 0.490 RESID 89 (S): CA 61.700 61.700 61.992 -0.292 RESID 89 (S): CB 62.700 62.700 63.062 -0.362 RESID 89 (S): H 7.970 7.970 8.206 -0.236 RESID 90 (R): N 123.100 123.100 121.534 1.566 RESID 90 (R): HA 4.110 4.110 4.062 0.048 RESID 90 (R): CA 59.900 59.900 58.910 0.991 RESID 90 (R): CB 31.700 31.700 29.670 2.030 RESID 90 (R): H 8.450 8.450 8.045 0.405 RESID 91 (V): N 119.200 119.200 119.720 -0.520 RESID 91 (V): HA 3.430 3.430 3.652 -0.222 RESID 91 (V): C 177.300 177.300 178.030 -0.730 RESID 91 (V): CA 66.800 66.800 66.451 0.349 RESID 91 (V): CB 31.700 31.700 30.904 0.796 RESID 91 (V): H 8.140 8.140 8.321 -0.181 RESID 92 (A): N 121.100 121.100 121.879 -0.779 RESID 92 (A): HA 3.960 3.960 3.965 -0.005 RESID 92 (A): C 179.200 179.200 179.975 -0.775 RESID 92 (A): CA 55.900 55.900 55.493 0.407 RESID 92 (A): CB 18.400 18.400 18.061 0.339 RESID 92 (A): H 9.020 9.020 8.455 0.565 RESID 93 (S): N 112.100 112.100 114.901 -2.801 RESID 93 (S): HA 4.240 4.240 4.210 0.030 RESID 93 (S): C 177.300 177.300 177.080 0.220 RESID 93 (S): CA 62.000 62.000 61.877 0.123 RESID 93 (S): CB 62.700 62.700 62.601 0.099 RESID 93 (S): H 8.730 8.730 8.203 0.527 RESID 94 (R): N 122.500 122.500 121.661 0.839 RESID 94 (R): HA 4.260 4.260 4.125 0.135 RESID 94 (R): C 179.900 179.900 178.921 0.979 RESID 94 (R): CA 57.800 57.800 58.276 -0.476 RESID 94 (R): CB 29.200 29.200 29.673 -0.473 RESID 94 (R): H 7.520 7.520 8.108 -0.588 RESID 95 (L): N 121.500 121.500 116.195 5.305 RESID 95 (L): HA 4.240 4.240 4.286 -0.046 RESID 95 (L): C 179.000 179.000 177.898 1.102 RESID 95 (L): CA 58.100 58.100 57.666 0.434 RESID 95 (L): CB 41.800 41.800 40.886 0.914 RESID 95 (L): H 8.350 8.350 8.018 0.332 RESID 96 (A): N 121.900 121.900 120.992 0.908 RESID 96 (A): HA 4.320 4.320 4.171 0.149 RESID 96 (A): C 182.200 182.200 179.352 2.848 RESID 96 (A): CA 55.100 55.100 54.339 0.761 RESID 96 (A): CB 18.000 18.000 18.831 -0.831 RESID 96 (A): H 8.740 8.740 8.165 0.575 RESID 97 (A): N 121.400 121.400 119.699 1.701 RESID 97 (A): HA 4.230 4.230 4.355 -0.125 RESID 97 (A): C 179.200 179.200 179.782 -0.582 RESID 97 (A): CA 54.600 54.600 53.202 1.398 RESID 97 (A): CB 18.000 18.000 19.122 -1.121 RESID 97 (A): H 8.190 8.190 8.099 0.091 RESID 98 (G): N 103.500 103.500 108.333 -4.833 RESID 98 (G): C 173.700 173.700 174.356 -0.656 RESID 98 (G): CA 44.800 44.800 44.051 0.749 RESID 98 (G): H 7.710 7.710 7.954 -0.244 RESID 99 (G): N 107.600 107.600 108.571 -0.971 RESID 99 (G): CA 45.200 45.200 44.957 0.243 RESID 99 (G): H 7.710 7.710 7.474 0.236 RESID 100 (W): N 123.600 123.600 126.859 -3.259 RESID 100 (W): CB 52.300 52.300 27.705 24.595 RESID 100 (W): H 7.820 7.820 8.509 -0.689 RESID 101 (P): HA 3.930 3.930 4.160 -0.230 RESID 101 (P): C 175.600 175.600 176.673 -1.073 RESID 101 (P): CA 62.600 62.600 63.925 -1.325 RESID 101 (P): CB 34.200 34.200 31.972 2.228 RESID 102 (L): N 122.800 122.800 120.736 2.064 RESID 102 (L): H 8.470 8.470 8.267 0.203 RESID 103 (A): HA 4.660 4.660 4.550 0.110 RESID 103 (A): C 177.100 177.100 178.188 -1.088 RESID 103 (A): CA 51.500 51.500 51.742 -0.242 RESID 103 (A): CB 21.700 21.700 19.461 2.239 RESID 104 (G): N 108.500 108.500 106.855 1.645 RESID 104 (G): C 173.900 173.900 174.977 -1.077 RESID 104 (G): CA 45.900 45.900 45.045 0.855 RESID 104 (G): H 8.700 8.700 8.301 0.399 RESID 105 (V): N 116.700 116.700 117.908 -1.208 RESID 105 (V): HA 4.220 4.220 4.080 0.140 RESID 105 (V): C 174.700 174.700 175.354 -0.654 RESID 105 (V): CA 61.000 61.000 61.440 -0.440 RESID 105 (V): CB 33.100 33.100 32.320 0.780 RESID 105 (V): H 7.660 7.660 7.687 -0.027 RESID 106 (D): N 125.100 125.100 126.470 -1.370 RESID 106 (D): HA 4.670 4.670 4.772 -0.102 RESID 106 (D): C 176.500 176.500 175.968 0.532 RESID 106 (D): CA 54.000 54.000 54.212 -0.212 RESID 106 (D): CB 41.300 41.300 41.988 -0.688 RESID 106 (D): H 8.600 8.600 8.344 0.256 RESID 107 (S): N 117.400 117.400 116.639 0.761 RESID 107 (S): HA 4.320 4.320 4.416 -0.096 RESID 107 (S): C 175.400 175.400 175.032 0.368 RESID 107 (S): CA 59.500 59.500 59.190 0.310 RESID 107 (S): CB 63.200 63.200 63.964 -0.764 RESID 107 (S): H 8.560 8.560 8.676 -0.116 RESID 108 (T): N 115.100 115.100 115.234 -0.134 RESID 108 (T): HA 4.260 4.260 4.699 -0.439 RESID 108 (T): C 174.800 174.800 174.748 0.052 RESID 108 (T): CA 63.000 63.000 62.636 0.364 RESID 108 (T): CB 69.300 69.300 68.954 0.347 RESID 108 (T): H 8.230 8.230 8.126 0.104 RESID 109 (A): N 125.000 125.000 123.614 1.386 RESID 109 (A): HA 4.360 4.360 4.290 0.070 RESID 109 (A): C 177.500 177.500 177.853 -0.353 RESID 109 (A): CA 52.500 52.500 53.332 -0.832 RESID 109 (A): CB 19.100 19.100 17.986 1.114 RESID 109 (A): H 8.020 8.020 8.075 -0.055 RESID 110 (L): N 119.400 119.400 113.152 6.248 RESID 110 (L): HA 4.350 4.350 4.415 -0.065 RESID 110 (L): C 176.800 176.800 176.122 0.678 RESID 110 (L): CA 55.000 55.000 54.746 0.254 RESID 110 (L): CB 42.000 42.000 41.653 0.347 RESID 110 (L): H 7.880 7.880 7.443 0.437 RESID 111 (N): N 118.700 118.700 118.324 0.376 RESID 111 (N): HA 4.730 4.730 4.718 0.012 RESID 111 (N): C 173.600 173.600 174.121 -0.521 RESID 111 (N): CA 52.900 52.900 52.233 0.667 RESID 111 (N): CB 39.000 39.000 39.739 -0.738 RESID 111 (N): H 8.230 8.230 7.562 0.668 N HA C CA CB H RESID 11 (T): 0.418 -0.075 -0.171 0.215 0.477 0.152 RESID 12 (L): -1.119 ----- 1.671 0.981 1.311 0.652 RESID 13 (E): -2.551 -0.068 -0.129 0.969 0.413 0.243 RESID 14 (A): -5.427 ----- ----- 0.623 -0.606 -0.156 RESID 15 (Q): -2.478 -0.439 1.387 -0.119 -1.123 -0.529 RESID 16 (T): 2.541 ----- 0.958 0.288 0.313 0.234 RESID 17 (Q): 0.144 ----- 0.059 -0.689 -0.214 -0.101 RESID 18 (G): 0.650 ----- ----- -0.745 ----- 0.398 RESID 19 (P): ----- 0.143 1.279 -0.034 -0.094 ----- RESID 20 (G): 3.319 ----- 1.442 -0.247 ----- 0.967 RESID 21 (S): -3.031 -0.495 1.744 1.746 -0.444 0.030 RESID 22 (P): ----- -0.042 1.414 0.025 0.750 ----- RESID 23 (E): -3.199 -0.302 0.624 1.089 -2.522 0.777 RESID 24 (G): -2.043 ----- -1.381 -0.907 ----- -0.071 RESID 25 (V): 1.546 0.076 ----- 0.240 1.089 0.505 RESID 27 (P): ----- 0.046 1.516 0.132 1.440 ----- RESID 28 (T): -5.385 -0.051 0.620 0.634 -1.401 0.163 RESID 29 (D): -3.585 0.338 ----- -2.168 -0.173 -0.342 RESID 30 (R): 0.519 -0.149 0.300 0.757 1.377 0.082 RESID 31 (F): -2.924 ----- ----- ----- 0.363 0.458 RESID 32 (P): ----- 0.146 -0.555 -1.820 -0.083 ----- RESID 33 (L): 5.413 0.046 ----- 0.401 0.639 0.437 RESID 34 (L): 2.926 -0.116 0.139 0.811 1.904 0.417 RESID 35 (A): 1.101 -0.147 0.448 0.398 -0.826 0.361 RESID 36 (L): -1.088 -0.306 ----- 0.950 -1.274 0.554 RESID 37 (L): -3.403 -0.226 1.030 0.637 -0.521 -0.242 RESID 38 (R): -1.819 -0.201 0.944 1.028 -1.440 -0.181 RESID 39 (R): 3.471 0.131 -0.890 -2.168 0.641 0.281 RESID 40 (T): 0.710 0.433 1.519 -1.975 3.052 0.222 RESID 41 (L): -6.898 -0.261 1.955 -0.075 2.527 0.905 RESID 42 (T): -5.030 0.267 -0.375 -0.309 -0.438 0.431 RESID 43 (E): -0.213 0.007 0.273 -0.769 -0.420 0.113 RESID 44 (E): 0.042 0.014 0.423 0.364 0.131 0.077 RESID 45 (Q): 0.497 0.092 0.040 -0.195 0.264 0.212 RESID 46 (V): -0.292 -0.341 -0.855 1.107 0.299 0.181 RESID 47 (Q): -1.609 -0.190 -0.169 0.661 -0.025 -1.334 RESID 48 (E): -0.446 -0.030 -0.423 -0.363 0.372 -0.209 RESID 49 (V): 0.430 -0.177 ----- 0.666 -0.359 0.486 RESID 50 (V): 1.791 -0.585 1.095 1.552 0.581 0.034 RESID 51 (A): -0.095 -0.318 0.951 0.236 -0.954 0.289 RESID 52 (K): -0.510 -0.223 1.159 0.934 -0.121 0.425 RESID 53 (L): -1.165 -0.128 -2.113 -1.100 2.615 -0.236 RESID 54 (T): -7.903 -0.612 -0.687 -2.226 0.627 -0.597 RESID 55 (D): 3.946 -0.293 ----- 1.683 -0.254 -0.889 RESID 56 (P): ----- -0.191 0.846 0.987 -0.231 ----- RESID 57 (E): -3.756 ----- -1.327 1.487 -0.437 0.749 RESID 58 (S): 0.061 -0.002 0.250 1.603 5.924 -0.466 RESID 60 (A): 0.428 0.508 1.964 -0.616 0.682 0.267 RESID 61 (Q): -0.866 -0.297 -0.756 -1.376 -1.316 -0.377 RESID 62 (I): 2.248 0.092 -0.273 1.642 -0.591 -0.770 RESID 63 (D): -1.506 0.171 0.365 -2.292 -3.166 0.193 RESID 64 (G): -4.200 ----- -0.409 0.583 ----- -0.237 RESID 65 (V): 1.581 0.012 -1.019 -0.081 1.228 -0.055 RESID 66 (V): 6.090 0.284 -0.786 -0.609 0.107 0.233 RESID 67 (S): 0.661 0.770 ----- -1.225 -0.977 1.137 RESID 68 (K): ----- ----- -0.358 ----- ----- ----- RESID 69 (D): -1.477 0.028 0.942 0.458 0.569 -0.185 RESID 70 (E): 0.864 0.111 -0.578 0.412 -0.357 -0.805 RESID 71 (I): -1.556 -0.133 -0.716 1.830 0.104 0.293 RESID 72 (E): -3.329 -0.237 -0.843 1.277 1.044 0.415 RESID 73 (K): -2.062 ----- -0.178 0.734 0.515 0.574 RESID 74 (F): 0.709 0.049 0.990 0.011 -0.550 0.426 RESID 75 (I): -1.021 0.161 -0.592 1.386 0.780 0.191 RESID 76 (A): 0.710 0.590 1.996 -0.052 0.252 -0.151 RESID 77 (D): -0.678 -0.018 0.094 0.240 -0.154 0.073 RESID 78 (V): -0.522 -0.148 2.640 3.008 2.102 0.175 RESID 79 (T): -1.700 0.281 0.951 5.556 -4.649 1.166 RESID 80 (K): -5.631 -0.377 ----- -1.784 -4.371 0.764 RESID 81 (D): 5.030 0.494 -0.418 -4.874 3.921 0.236 RESID 82 (E): 3.535 -0.326 ----- 0.570 -0.806 0.637 RESID 83 (P): ----- -0.109 0.605 -0.176 1.168 ----- RESID 84 (T): -4.109 -0.030 -0.163 0.460 0.038 0.571 RESID 85 (A): -0.964 -0.056 1.361 -0.154 -0.481 0.178 RESID 86 (Q): -1.751 0.109 ----- -0.457 -0.290 0.469 RESID 87 (D): 2.017 0.187 -0.604 0.239 -0.997 0.086 RESID 88 (I): 1.017 -0.262 -0.461 1.066 0.530 -0.074 RESID 89 (S): -2.276 0.091 0.490 -0.292 -0.362 -0.236 RESID 90 (R): 1.566 0.048 ----- 0.991 2.030 0.405 RESID 91 (V): -0.520 -0.222 -0.730 0.349 0.796 -0.181 RESID 92 (A): -0.779 -0.005 -0.775 0.407 0.339 0.565 RESID 93 (S): -2.801 0.030 0.220 0.123 0.099 0.527 RESID 94 (R): 0.839 0.135 0.979 -0.476 -0.473 -0.588 RESID 95 (L): 5.305 -0.046 1.102 0.434 0.914 0.332 RESID 96 (A): 0.908 0.149 2.848 0.761 -0.831 0.575 RESID 97 (A): 1.701 -0.125 -0.582 1.398 -1.121 0.091 RESID 98 (G): -4.833 ----- -0.656 0.749 ----- -0.244 RESID 99 (G): -0.971 ----- ----- 0.243 ----- 0.236 RESID 100 (W): -3.259 ----- ----- ----- 24.595 -0.689 RESID 101 (P): ----- -0.230 -1.073 -1.325 2.228 ----- RESID 102 (L): 2.064 ----- ----- ----- ----- 0.203 RESID 103 (A): ----- 0.110 -1.088 -0.242 2.239 ----- RESID 104 (G): 1.645 ----- -1.077 0.855 ----- 0.399 RESID 105 (V): -1.208 0.140 -0.654 -0.440 0.780 -0.027 RESID 106 (D): -1.370 -0.102 0.532 -0.212 -0.688 0.256 RESID 107 (S): 0.761 -0.096 0.368 0.310 -0.764 -0.116 RESID 108 (T): -0.134 -0.439 0.052 0.364 0.347 0.104 RESID 109 (A): 1.386 0.070 -0.353 -0.832 1.114 -0.055 RESID 110 (L): 6.248 -0.065 0.678 0.254 0.347 0.437 RESID 111 (N): 0.376 0.012 -0.521 0.667 -0.738 0.668 DATA CS_STAT_INFO N RMS: 2.794 ppm Count: 90 Average Difference: 0.425 +/- 2.777 ppm DATA CS_STAT_INFO HA RMS: 0.254 ppm Count: 98 Average Difference: -0.004 +/- 0.255 ppm DATA CS_STAT_INFO C RMS: 1.008 ppm Count: 83 Average Difference: -0.230 +/- 0.988 ppm DATA CS_STAT_INFO CA RMS: 1.246 ppm Count: 96 Average Difference: -0.177 +/- 1.240 ppm DATA CS_STAT_INFO CB RMS: 2.975 ppm Count: 90 Average Difference: -0.426 +/- 2.961 ppm DATA CS_STAT_INFO HN RMS: 0.468 ppm Count: 91 Average Difference: -0.156 +/- 0.444 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 10 (G): C 174.100 174.100 174.120 -0.020 RESID 10 (G): CA 45.300 45.300 44.867 0.432 RESID 10 (G): H 8.500 8.500 8.706 -0.206 RESID 11 (T): N 113.700 113.700 117.644 -3.944 RESID 11 (T): HA 4.350 4.350 4.627 -0.277 RESID 11 (T): C 174.700 174.700 173.593 1.107 RESID 11 (T): CA 62.000 62.000 61.706 0.294 RESID 11 (T): CB 69.800 69.800 70.818 -1.018 RESID 11 (T): H 8.100 8.100 7.758 0.342 RESID 12 (L): N 124.100 124.100 121.740 2.360 RESID 12 (L): C 177.600 177.600 176.701 0.899 RESID 12 (L): CA 55.400 55.400 53.240 2.160 RESID 12 (L): CB 42.000 42.000 43.846 -1.846 RESID 12 (L): H 8.380 8.380 8.144 0.236 RESID 13 (E): N 121.500 121.500 121.493 0.007 RESID 13 (E): HA 4.220 4.220 4.403 -0.183 RESID 13 (E): C 176.300 176.300 175.888 0.412 RESID 13 (E): CA 56.900 56.900 55.891 1.009 RESID 13 (E): CB 29.600 29.600 27.706 1.895 RESID 13 (E): H 8.440 8.440 8.783 -0.343 RESID 14 (A): N 124.300 124.300 127.963 -3.663 RESID 14 (A): CA 52.600 52.600 51.880 0.720 RESID 14 (A): CB 19.000 19.000 18.659 0.341 RESID 14 (A): H 8.280 8.280 8.201 0.079 RESID 15 (Q): N 118.700 118.700 123.485 -4.785 RESID 15 (Q): HA 4.400 4.400 4.531 -0.131 RESID 15 (Q): C 176.300 176.300 175.258 1.042 RESID 15 (Q): CA 55.800 55.800 54.719 1.081 RESID 15 (Q): CB 29.300 29.300 28.263 1.037 RESID 15 (Q): H 8.360 8.360 7.959 0.401 RESID 16 (T): N 114.800 114.800 116.649 -1.849 RESID 16 (T): C 174.400 174.400 174.535 -0.135 RESID 16 (T): CA 62.000 62.000 61.379 0.621 RESID 16 (T): CB 69.700 69.700 69.511 0.189 RESID 16 (T): H 8.200 8.200 8.406 -0.206 RESID 17 (Q): N 122.200 122.200 125.896 -3.696 RESID 17 (Q): C 175.900 175.900 175.581 0.319 RESID 17 (Q): CA 55.500 55.500 55.682 -0.182 RESID 17 (Q): CB 29.600 29.600 29.808 -0.208 RESID 17 (Q): H 8.430 8.430 8.604 -0.174 RESID 18 (G): N 110.100 110.100 110.967 -0.867 RESID 18 (G): CA 44.500 44.500 44.669 -0.169 RESID 18 (G): H 8.360 8.360 8.330 0.030 RESID 19 (P): HA 4.460 4.460 4.470 -0.010 RESID 19 (P): C 177.700 177.700 177.257 0.443 RESID 19 (P): CA 63.600 63.600 62.569 1.031 RESID 19 (P): CB 31.900 31.900 31.560 0.340 RESID 20 (G): N 109.600 109.600 113.664 -4.064 RESID 20 (G): C 174.100 174.100 174.733 -0.633 RESID 20 (G): CA 45.200 45.200 45.286 -0.086 RESID 20 (G): H 8.630 8.630 8.630 -0.000 RESID 21 (S): N 115.300 115.300 114.888 0.412 RESID 21 (S): HA 4.460 4.460 4.355 0.105 RESID 21 (S): C 174.100 174.100 173.520 0.580 RESID 21 (S): CA 58.300 58.300 58.296 0.004 RESID 21 (S): CB 63.900 63.900 63.368 0.532 RESID 21 (S): H 8.150 8.150 8.307 -0.157 RESID 22 (P): HA 4.440 4.440 4.546 -0.106 RESID 22 (P): C 176.800 176.800 176.154 0.646 RESID 22 (P): CA 63.100 63.100 62.988 0.112 RESID 22 (P): CB 32.100 32.100 32.049 0.051 RESID 23 (E): N 120.900 120.900 120.664 0.236 RESID 23 (E): HA 4.280 4.280 4.308 -0.028 RESID 23 (E): C 177.000 177.000 177.643 -0.643 RESID 23 (E): CA 56.600 56.600 56.729 -0.129 RESID 23 (E): CB 30.400 30.400 29.367 1.033 RESID 23 (E): H 8.630 8.630 7.544 1.086 RESID 24 (G): N 109.800 109.800 111.873 -2.073 RESID 24 (G): C 173.600 173.600 173.916 -0.316 RESID 24 (G): CA 45.100 45.100 45.787 -0.687 RESID 24 (G): H 8.450 8.450 8.843 -0.393 RESID 25 (V): N 120.600 120.600 117.362 3.238 RESID 25 (V): HA 4.460 4.460 4.631 -0.171 RESID 25 (V): CA 59.700 59.700 58.947 0.753 RESID 25 (V): CB 32.600 32.600 33.297 -0.697 RESID 25 (V): H 7.990 7.990 7.445 0.545 RESID 27 (P): HA 4.520 4.520 4.409 0.111 RESID 27 (P): C 177.200 177.200 177.030 0.170 RESID 27 (P): CA 63.100 63.100 63.259 -0.159 RESID 27 (P): CB 32.000 32.000 31.848 0.152 RESID 28 (T): N 113.000 113.000 115.305 -2.305 RESID 28 (T): HA 4.270 4.270 4.229 0.041 RESID 28 (T): C 174.400 174.400 175.001 -0.601 RESID 28 (T): CA 62.000 62.000 61.555 0.445 RESID 28 (T): CB 69.700 69.700 69.389 0.311 RESID 28 (T): H 8.160 8.160 7.923 0.237 RESID 29 (D): N 122.100 122.100 119.202 2.898 RESID 29 (D): HA 4.580 4.580 4.503 0.077 RESID 29 (D): CA 54.300 54.300 54.875 -0.575 RESID 29 (D): CB 40.900 40.900 41.001 -0.101 RESID 29 (D): H 8.290 8.290 8.350 -0.060 RESID 30 (R): N 120.300 120.300 118.179 2.121 RESID 30 (R): HA 4.190 4.190 4.460 -0.270 RESID 30 (R): C 175.600 175.600 173.732 1.868 RESID 30 (R): CA 56.200 56.200 55.575 0.625 RESID 30 (R): CB 30.800 30.800 32.055 -1.255 RESID 30 (R): H 8.070 8.070 7.428 0.642 RESID 31 (F): N 120.500 120.500 124.565 -4.065 RESID 31 (F): CB 38.800 38.800 38.764 0.036 RESID 31 (F): H 8.240 8.240 9.073 -0.833 RESID 32 (P): HA 4.440 4.440 4.316 0.124 RESID 32 (P): C 177.200 177.200 176.265 0.935 RESID 32 (P): CA 63.400 63.400 64.219 -0.819 RESID 32 (P): CB 31.700 31.700 31.916 -0.216 RESID 33 (L): N 121.000 121.000 121.850 -0.850 RESID 33 (L): HA 4.330 4.330 4.497 -0.167 RESID 33 (L): CA 55.600 55.600 53.876 1.724 RESID 33 (L): CB 42.100 42.100 42.184 -0.085 RESID 33 (L): H 8.290 8.290 7.867 0.423 RESID 34 (L): N 122.100 122.100 120.834 1.266 RESID 34 (L): HA 4.310 4.310 4.601 -0.291 RESID 34 (L): C 177.300 177.300 177.360 -0.060 RESID 34 (L): CA 55.200 55.200 55.798 -0.598 RESID 34 (L): CB 41.900 41.900 41.623 0.277 RESID 34 (L): H 8.110 8.110 8.563 -0.453 RESID 35 (A): N 123.400 123.400 124.140 -0.740 RESID 35 (A): HA 4.280 4.280 4.455 -0.175 RESID 35 (A): C 177.600 177.600 177.409 0.191 RESID 35 (A): CA 52.700 52.700 51.662 1.038 RESID 35 (A): CB 18.800 18.800 17.353 1.447 RESID 35 (A): H 8.140 8.140 8.106 0.034 RESID 36 (L): N 120.000 120.000 116.358 3.642 RESID 36 (L): HA 4.260 4.260 4.392 -0.132 RESID 36 (L): CA 55.500 55.500 54.474 1.026 RESID 36 (L): CB 42.000 42.000 41.175 0.825 RESID 36 (L): H 7.990 7.990 7.184 0.806 RESID 37 (L): N 122.700 122.700 121.846 0.854 RESID 37 (L): HA 4.380 4.380 4.232 0.148 RESID 37 (L): C 177.100 177.100 176.987 0.113 RESID 37 (L): CA 55.000 55.000 55.483 -0.483 RESID 37 (L): CB 42.100 42.100 39.501 2.599 RESID 37 (L): H 8.190 8.190 7.628 0.562 RESID 38 (R): N 121.600 121.600 124.824 -3.224 RESID 38 (R): HA 4.470 4.470 4.681 -0.211 RESID 38 (R): C 176.200 176.200 175.899 0.301 RESID 38 (R): CA 55.100 55.100 53.790 1.310 RESID 38 (R): CB 31.200 31.200 31.947 -0.747 RESID 38 (R): H 8.040 8.040 7.846 0.194 RESID 39 (R): N 123.600 123.600 120.383 3.217 RESID 39 (R): HA 4.370 4.370 4.306 0.064 RESID 39 (R): C 175.500 175.500 176.362 -0.862 RESID 39 (R): CA 56.700 56.700 57.807 -1.107 RESID 39 (R): CB 31.200 31.200 30.586 0.614 RESID 39 (R): H 8.840 8.840 8.380 0.460 RESID 40 (T): N 113.900 113.900 110.394 3.506 RESID 40 (T): HA 4.770 4.770 4.367 0.403 RESID 40 (T): C 175.300 175.300 173.588 1.712 RESID 40 (T): CA 59.500 59.500 60.742 -1.242 RESID 40 (T): CB 71.700 71.700 69.689 2.010 RESID 40 (T): H 8.150 8.150 7.606 0.544 RESID 41 (L): N 123.100 123.100 127.866 -4.766 RESID 41 (L): HA 4.470 4.470 4.454 0.016 RESID 41 (L): C 179.700 179.700 176.607 3.093 RESID 41 (L): CA 54.900 54.900 54.284 0.616 RESID 41 (L): CB 43.000 43.000 41.355 1.645 RESID 41 (L): H 9.480 9.480 8.782 0.698 RESID 42 (T): N 115.100 115.100 119.921 -4.821 RESID 42 (T): HA 4.580 4.580 4.176 0.404 RESID 42 (T): C 175.400 175.400 175.514 -0.114 RESID 42 (T): CA 60.900 60.900 60.854 0.046 RESID 42 (T): CB 70.600 70.600 70.235 0.365 RESID 42 (T): H 8.790 8.790 7.896 0.894 RESID 43 (E): N 121.400 121.400 121.805 -0.405 RESID 43 (E): HA 4.020 4.020 4.013 0.007 RESID 43 (E): C 179.100 179.100 178.477 0.623 RESID 43 (E): CA 59.700 59.700 59.670 0.030 RESID 43 (E): CB 28.900 28.900 29.388 -0.488 RESID 43 (E): H 9.020 9.020 8.953 0.067 RESID 44 (E): N 118.300 118.300 118.507 -0.207 RESID 44 (E): HA 4.020 4.020 4.062 -0.042 RESID 44 (E): C 179.700 179.700 178.824 0.876 RESID 44 (E): CA 60.200 60.200 59.131 1.069 RESID 44 (E): CB 29.000 29.000 29.303 -0.303 RESID 44 (E): H 8.810 8.810 7.845 0.965 RESID 45 (Q): N 119.300 119.300 118.276 1.024 RESID 45 (Q): HA 4.220 4.220 4.129 0.091 RESID 45 (Q): C 178.500 178.500 178.701 -0.201 RESID 45 (Q): CA 58.300 58.300 58.136 0.164 RESID 45 (Q): CB 29.200 29.200 28.356 0.844 RESID 45 (Q): H 7.800 7.800 7.661 0.139 RESID 46 (V): N 121.000 121.000 121.120 -0.120 RESID 46 (V): HA 3.400 3.400 3.609 -0.209 RESID 46 (V): C 177.500 177.500 178.106 -0.606 RESID 46 (V): CA 67.600 67.600 66.640 0.960 RESID 46 (V): CB 31.300 31.300 31.308 -0.008 RESID 46 (V): H 8.420 8.420 7.941 0.479 RESID 47 (Q): N 115.900 115.900 117.828 -1.928 RESID 47 (Q): HA 3.890 3.890 3.982 -0.092 RESID 47 (Q): C 178.500 178.500 178.448 0.052 RESID 47 (Q): CA 58.800 58.800 58.347 0.453 RESID 47 (Q): CB 27.700 27.700 27.809 -0.109 RESID 47 (Q): H 7.470 7.470 8.207 -0.737 RESID 48 (E): N 121.400 121.400 121.141 0.259 RESID 48 (E): HA 4.120 4.120 4.073 0.047 RESID 48 (E): C 178.500 178.500 178.830 -0.330 RESID 48 (E): CA 59.300 59.300 59.547 -0.247 RESID 48 (E): CB 29.800 29.800 29.371 0.429 RESID 48 (E): H 7.940 7.940 8.050 -0.110 RESID 49 (V): N 120.300 120.300 119.685 0.615 RESID 49 (V): HA 3.590 3.590 3.677 -0.087 RESID 49 (V): CA 67.200 67.200 66.476 0.724 RESID 49 (V): CB 31.500 31.500 31.895 -0.395 RESID 49 (V): H 8.580 8.580 8.153 0.427 RESID 50 (V): N 118.700 118.700 116.277 2.423 RESID 50 (V): HA 3.220 3.220 3.685 -0.465 RESID 50 (V): C 178.600 178.600 177.323 1.277 RESID 50 (V): CA 67.500 67.500 66.015 1.485 RESID 50 (V): CB 31.400 31.400 30.888 0.512 RESID 50 (V): H 8.350 8.350 8.105 0.245 RESID 51 (A): N 123.200 123.200 122.546 0.654 RESID 51 (A): HA 3.830 3.830 4.073 -0.243 RESID 51 (A): C 180.100 180.100 179.815 0.285 RESID 51 (A): CA 55.300 55.300 54.940 0.360 RESID 51 (A): CB 17.700 17.700 18.466 -0.766 RESID 51 (A): H 8.320 8.320 8.107 0.213 RESID 52 (K): N 117.200 117.200 118.508 -1.308 RESID 52 (K): HA 4.120 4.120 4.090 0.030 RESID 52 (K): C 180.200 180.200 178.982 1.218 RESID 52 (K): CA 59.200 59.200 58.456 0.744 RESID 52 (K): CB 32.700 32.700 31.998 0.702 RESID 52 (K): H 8.170 8.170 7.888 0.282 RESID 53 (L): N 118.600 118.600 119.008 -0.408 RESID 53 (L): HA 3.390 3.390 4.137 -0.747 RESID 53 (L): C 176.300 176.300 178.717 -2.417 RESID 53 (L): CA 56.300 56.300 56.358 -0.058 RESID 53 (L): CB 44.300 44.300 40.598 3.702 RESID 53 (L): H 8.170 8.170 8.288 -0.118 RESID 54 (T): N 103.000 103.000 108.418 -5.418 RESID 54 (T): HA 3.490 3.490 4.346 -0.856 RESID 54 (T): C 173.600 173.600 174.863 -1.263 RESID 54 (T): CA 60.800 60.800 63.097 -2.297 RESID 54 (T): CB 69.700 69.700 68.899 0.801 RESID 54 (T): H 6.990 6.990 8.054 -1.064 RESID 55 (D): N 126.400 126.400 121.852 4.548 RESID 55 (D): HA 4.630 4.630 5.017 -0.387 RESID 55 (D): CA 52.600 52.600 50.688 1.912 RESID 55 (D): CB 42.200 42.200 41.876 0.324 RESID 55 (D): H 6.900 6.900 7.666 -0.766 RESID 56 (P): HA 4.340 4.340 4.194 0.146 RESID 56 (P): C 178.500 178.500 178.420 0.080 RESID 56 (P): CA 65.100 65.100 64.574 0.526 RESID 56 (P): CB 32.100 32.100 32.090 0.010 RESID 57 (E): N 115.700 115.700 118.399 -2.699 RESID 57 (E): C 176.300 176.300 178.399 -2.099 RESID 57 (E): CA 59.600 59.600 59.458 0.142 RESID 57 (E): CB 29.400 29.400 29.251 0.149 RESID 57 (E): H 8.640 8.640 8.707 -0.067 RESID 58 (S): N 115.000 115.000 114.472 0.528 RESID 58 (S): HA 4.260 4.260 4.237 0.023 RESID 58 (S): C 177.400 177.400 176.761 0.639 RESID 58 (S): CA 62.900 62.900 60.903 1.997 RESID 58 (S): CB 69.300 69.300 63.151 6.149 RESID 58 (S): H 8.180 8.180 7.868 0.312 RESID 60 (A): N 123.000 123.000 121.086 1.914 RESID 60 (A): HA 4.630 4.630 4.226 0.404 RESID 60 (A): C 180.600 180.600 178.271 2.329 RESID 60 (A): CA 53.600 53.600 54.234 -0.634 RESID 60 (A): CB 19.200 19.200 18.611 0.589 RESID 60 (A): H 8.020 8.020 8.275 -0.255 RESID 61 (Q): N 114.000 114.000 117.644 -3.644 RESID 61 (Q): HA 4.020 4.020 4.272 -0.252 RESID 61 (Q): C 176.900 176.900 177.459 -0.559 RESID 61 (Q): CA 54.900 54.900 56.908 -2.008 RESID 61 (Q): CB 28.500 28.500 28.814 -0.314 RESID 61 (Q): H 7.500 7.500 7.732 -0.232 RESID 62 (I): N 123.900 123.900 121.409 2.491 RESID 62 (I): HA 3.780 3.780 3.839 -0.059 RESID 62 (I): C 176.800 176.800 177.512 -0.712 RESID 62 (I): CA 65.900 65.900 63.849 2.051 RESID 62 (I): CB 37.700 37.700 38.577 -0.877 RESID 62 (I): H 7.240 7.240 8.085 -0.845 RESID 63 (D): N 114.100 114.100 117.350 -3.250 RESID 63 (D): HA 4.810 4.810 4.658 0.152 RESID 63 (D): C 177.500 177.500 177.648 -0.148 RESID 63 (D): CA 51.700 51.700 53.870 -2.171 RESID 63 (D): CB 40.300 40.300 41.168 -0.868 RESID 63 (D): H 7.860 7.860 8.089 -0.229 RESID 64 (G): N 104.800 104.800 108.214 -3.414 RESID 64 (G): C 173.400 173.400 174.003 -0.603 RESID 64 (G): CA 45.900 45.900 45.452 0.448 RESID 64 (G): H 7.860 7.860 8.104 -0.244 RESID 65 (V): N 117.700 117.700 117.734 -0.034 RESID 65 (V): HA 4.500 4.500 4.335 0.165 RESID 65 (V): C 173.300 173.300 173.923 -0.623 RESID 65 (V): CA 60.100 60.100 61.590 -1.490 RESID 65 (V): CB 36.100 36.100 33.923 2.177 RESID 65 (V): H 7.550 7.550 8.061 -0.511 RESID 66 (V): N 129.500 129.500 126.904 2.596 RESID 66 (V): HA 4.730 4.730 4.215 0.515 RESID 66 (V): C 174.300 174.300 174.938 -0.638 RESID 66 (V): CA 61.500 61.500 62.893 -1.393 RESID 66 (V): CB 31.800 31.800 32.156 -0.356 RESID 66 (V): H 8.540 8.540 8.221 0.319 RESID 67 (S): N 123.500 123.500 124.135 -0.635 RESID 67 (S): HA 5.510 5.510 4.726 0.784 RESID 67 (S): CA 55.700 55.700 56.825 -1.125 RESID 67 (S): CB 66.100 66.100 66.288 -0.188 RESID 67 (S): H 9.370 9.370 8.093 1.277 RESID 68 (K): C 177.100 177.100 177.703 -0.603 RESID 69 (D): N 114.800 114.800 117.558 -2.758 RESID 69 (D): HA 4.450 4.450 4.391 0.059 RESID 69 (D): C 178.800 178.800 177.705 1.095 RESID 69 (D): CA 56.900 56.900 56.561 0.339 RESID 69 (D): CB 40.400 40.400 39.908 0.492 RESID 69 (D): H 8.420 8.420 8.713 -0.293 RESID 70 (E): N 120.300 120.300 119.992 0.308 RESID 70 (E): HA 4.150 4.150 4.096 0.054 RESID 70 (E): C 178.000 178.000 178.842 -0.842 RESID 70 (E): CA 59.200 59.200 59.202 -0.002 RESID 70 (E): CB 28.600 28.600 29.148 -0.548 RESID 70 (E): H 7.600 7.600 8.313 -0.713 RESID 71 (I): N 119.100 119.100 120.976 -1.876 RESID 71 (I): HA 3.430 3.430 3.647 -0.217 RESID 71 (I): C 177.300 177.300 178.115 -0.815 RESID 71 (I): CA 67.300 67.300 65.638 1.662 RESID 71 (I): CB 37.800 37.800 37.807 -0.007 RESID 71 (I): H 8.050 8.050 7.601 0.449 RESID 72 (E): N 116.200 116.200 119.392 -3.192 RESID 72 (E): HA 3.650 3.650 3.908 -0.258 RESID 72 (E): C 178.000 178.000 179.129 -1.129 RESID 72 (E): CA 61.000 61.000 59.595 1.405 RESID 72 (E): CB 30.200 30.200 29.128 1.072 RESID 72 (E): H 8.460 8.460 8.020 0.440 RESID 73 (K): N 118.600 118.600 119.626 -1.026 RESID 73 (K): C 179.000 179.000 179.295 -0.295 RESID 73 (K): CA 59.400 59.400 58.466 0.934 RESID 73 (K): CB 32.600 32.600 31.895 0.705 RESID 73 (K): H 8.020 8.020 7.765 0.255 RESID 74 (F): N 118.500 118.500 118.604 -0.104 RESID 74 (F): HA 4.320 4.320 4.284 0.036 RESID 74 (F): C 179.400 179.400 178.106 1.294 RESID 74 (F): CA 61.300 61.300 61.490 -0.190 RESID 74 (F): CB 38.300 38.300 38.956 -0.656 RESID 74 (F): H 8.870 8.870 8.373 0.497 RESID 75 (I): N 119.000 119.000 120.122 -1.122 RESID 75 (I): HA 3.770 3.770 3.590 0.180 RESID 75 (I): C 177.900 177.900 178.290 -0.390 RESID 75 (I): CA 66.800 66.800 65.291 1.509 RESID 75 (I): CB 38.500 38.500 37.775 0.725 RESID 75 (I): H 8.570 8.570 8.210 0.360 RESID 76 (A): N 122.200 122.200 121.907 0.293 RESID 76 (A): HA 4.570 4.570 3.915 0.655 RESID 76 (A): C 181.000 181.000 178.940 2.060 RESID 76 (A): CA 54.600 54.600 54.795 -0.195 RESID 76 (A): CB 18.400 18.400 18.098 0.302 RESID 76 (A): H 8.230 8.230 8.287 -0.057 RESID 77 (D): N 117.200 117.200 118.019 -0.819 RESID 77 (D): HA 4.440 4.440 4.389 0.051 RESID 77 (D): C 177.200 177.200 177.250 -0.050 RESID 77 (D): CA 56.700 56.700 56.430 0.270 RESID 77 (D): CB 41.100 41.100 41.044 0.056 RESID 77 (D): H 7.900 7.900 7.816 0.084 RESID 78 (V): N 118.100 118.100 117.476 0.624 RESID 78 (V): HA 3.970 3.970 4.128 -0.158 RESID 78 (V): C 177.800 177.800 175.401 2.399 RESID 78 (V): CA 64.800 64.800 62.021 2.779 RESID 78 (V): CB 32.700 32.700 30.691 2.009 RESID 78 (V): H 7.730 7.730 7.548 0.182 RESID 79 (T): N 109.800 109.800 112.194 -2.394 RESID 79 (T): HA 4.100 4.100 3.802 0.298 RESID 79 (T): C 175.700 175.700 174.721 0.979 RESID 79 (T): CA 69.400 69.400 63.615 5.785 RESID 79 (T): CB 63.100 63.100 67.820 -4.720 RESID 79 (T): H 8.830 8.830 7.609 1.221 RESID 80 (K): N 115.700 115.700 120.733 -5.033 RESID 80 (K): HA 4.010 4.010 4.503 -0.493 RESID 80 (K): CA 55.700 55.700 57.759 -2.059 RESID 80 (K): CB 28.400 28.400 32.754 -4.354 RESID 80 (K): H 8.440 8.440 7.819 0.621 RESID 81 (D): N 119.600 119.600 117.083 2.517 RESID 81 (D): HA 4.850 4.850 4.340 0.510 RESID 81 (D): C 174.400 174.400 175.463 -1.063 RESID 81 (D): CA 51.200 51.200 56.869 -5.669 RESID 81 (D): CB 44.400 44.400 40.239 4.161 RESID 81 (D): H 8.140 8.140 8.087 0.053 RESID 82 (E): N 120.500 120.500 120.322 0.178 RESID 82 (E): HA 4.450 4.450 4.804 -0.354 RESID 82 (E): CA 54.200 54.200 53.474 0.726 RESID 82 (E): CB 29.900 29.900 30.719 -0.819 RESID 82 (E): H 8.810 8.810 8.112 0.698 RESID 83 (P): HA 4.650 4.650 4.851 -0.201 RESID 83 (P): C 176.900 176.900 176.240 0.660 RESID 83 (P): CA 62.400 62.400 62.083 0.317 RESID 83 (P): CB 32.600 32.600 30.900 1.700 RESID 84 (T): N 115.300 115.300 117.275 -1.975 RESID 84 (T): HA 4.590 4.590 4.373 0.217 RESID 84 (T): C 175.000 175.000 175.728 -0.728 RESID 84 (T): CA 59.800 59.800 59.882 -0.082 RESID 84 (T): CB 71.700 71.700 71.060 0.640 RESID 84 (T): H 9.550 9.550 8.426 1.124 RESID 85 (A): N 124.400 124.400 127.356 -2.956 RESID 85 (A): HA 4.060 4.060 4.061 -0.001 RESID 85 (A): C 180.900 180.900 179.482 1.418 RESID 85 (A): CA 55.300 55.300 55.453 -0.152 RESID 85 (A): CB 18.000 18.000 18.500 -0.500 RESID 85 (A): H 8.970 8.970 8.832 0.138 RESID 86 (Q): N 116.500 116.500 118.284 -1.784 RESID 86 (Q): HA 4.120 4.120 3.978 0.142 RESID 86 (Q): CA 58.900 58.900 59.331 -0.431 RESID 86 (Q): CB 28.100 28.100 28.376 -0.276 RESID 86 (Q): H 8.680 8.680 7.965 0.715 RESID 87 (D): N 122.300 122.300 120.392 1.908 RESID 87 (D): HA 4.600 4.600 4.394 0.206 RESID 87 (D): C 178.200 178.200 178.772 -0.572 RESID 87 (D): CA 57.800 57.800 57.368 0.432 RESID 87 (D): CB 39.700 39.700 40.468 -0.768 RESID 87 (D): H 7.820 7.820 7.733 0.087 RESID 88 (I): N 120.900 120.900 119.871 1.029 RESID 88 (I): HA 3.480 3.480 3.708 -0.228 RESID 88 (I): C 177.800 177.800 178.203 -0.403 RESID 88 (I): CA 65.800 65.800 64.679 1.121 RESID 88 (I): CB 38.300 38.300 37.728 0.572 RESID 88 (I): H 8.160 8.160 8.185 -0.025 RESID 89 (S): N 113.200 113.200 115.234 -2.034 RESID 89 (S): HA 4.240 4.240 4.105 0.135 RESID 89 (S): C 177.200 177.200 176.675 0.525 RESID 89 (S): CA 61.700 61.700 62.085 -0.385 RESID 89 (S): CB 62.700 62.700 63.049 -0.349 RESID 89 (S): H 7.970 7.970 8.179 -0.209 RESID 90 (R): N 123.100 123.100 121.384 1.716 RESID 90 (R): HA 4.110 4.110 3.967 0.143 RESID 90 (R): CA 59.900 59.900 59.665 0.235 RESID 90 (R): CB 31.700 31.700 30.231 1.469 RESID 90 (R): H 8.450 8.450 7.964 0.486 RESID 91 (V): N 119.200 119.200 119.819 -0.619 RESID 91 (V): HA 3.430 3.430 3.614 -0.184 RESID 91 (V): C 177.300 177.300 177.862 -0.562 RESID 91 (V): CA 66.800 66.800 66.532 0.268 RESID 91 (V): CB 31.700 31.700 31.622 0.078 RESID 91 (V): H 8.140 8.140 8.306 -0.166 RESID 92 (A): N 121.100 121.100 121.509 -0.409 RESID 92 (A): HA 3.960 3.960 3.968 -0.008 RESID 92 (A): C 179.200 179.200 179.816 -0.616 RESID 92 (A): CA 55.900 55.900 55.468 0.432 RESID 92 (A): CB 18.400 18.400 18.077 0.323 RESID 92 (A): H 9.020 9.020 8.575 0.445 RESID 93 (S): N 112.100 112.100 114.947 -2.847 RESID 93 (S): HA 4.240 4.240 4.214 0.026 RESID 93 (S): C 177.300 177.300 177.022 0.278 RESID 93 (S): CA 62.000 62.000 61.961 0.039 RESID 93 (S): CB 62.700 62.700 62.682 0.018 RESID 93 (S): H 8.730 8.730 8.187 0.543 RESID 94 (R): N 122.500 122.500 121.581 0.919 RESID 94 (R): HA 4.260 4.260 4.093 0.167 RESID 94 (R): C 179.900 179.900 178.812 1.088 RESID 94 (R): CA 57.800 57.800 57.927 -0.127 RESID 94 (R): CB 29.200 29.200 29.553 -0.353 RESID 94 (R): H 7.520 7.520 8.034 -0.514 RESID 95 (L): N 121.500 121.500 116.744 4.756 RESID 95 (L): HA 4.240 4.240 4.238 0.002 RESID 95 (L): C 179.000 179.000 177.851 1.149 RESID 95 (L): CA 58.100 58.100 57.678 0.422 RESID 95 (L): CB 41.800 41.800 40.792 1.008 RESID 95 (L): H 8.350 8.350 8.081 0.269 RESID 96 (A): N 121.900 121.900 120.718 1.182 RESID 96 (A): HA 4.320 4.320 4.067 0.253 RESID 96 (A): C 182.200 182.200 180.147 2.053 RESID 96 (A): CA 55.100 55.100 54.613 0.487 RESID 96 (A): CB 18.000 18.000 18.427 -0.427 RESID 96 (A): H 8.740 8.740 8.181 0.559 RESID 97 (A): N 121.400 121.400 120.962 0.438 RESID 97 (A): HA 4.230 4.230 4.066 0.164 RESID 97 (A): C 179.200 179.200 178.729 0.471 RESID 97 (A): CA 54.600 54.600 54.291 0.309 RESID 97 (A): CB 18.000 18.000 18.818 -0.818 RESID 97 (A): H 8.190 8.190 8.006 0.184 RESID 98 (G): N 103.500 103.500 104.822 -1.322 RESID 98 (G): C 173.700 173.700 174.526 -0.826 RESID 98 (G): CA 44.800 44.800 44.145 0.655 RESID 98 (G): H 7.710 7.710 7.928 -0.218 RESID 99 (G): N 107.600 107.600 109.869 -2.269 RESID 99 (G): CA 45.200 45.200 44.997 0.203 RESID 99 (G): H 7.710 7.710 7.463 0.247 RESID 100 (W): N 123.600 123.600 127.130 -3.530 RESID 100 (W): CB 52.300 52.300 27.931 24.369 RESID 100 (W): H 7.820 7.820 8.107 -0.287 RESID 101 (P): HA 3.930 3.930 4.138 -0.208 RESID 101 (P): C 175.600 175.600 175.689 -0.089 RESID 101 (P): CA 62.600 62.600 64.491 -1.891 RESID 101 (P): CB 34.200 34.200 30.643 3.557 RESID 102 (L): N 122.800 122.800 118.501 4.299 RESID 102 (L): H 8.470 8.470 7.502 0.968 RESID 103 (A): HA 4.660 4.660 4.310 0.350 RESID 103 (A): C 177.100 177.100 177.929 -0.829 RESID 103 (A): CA 51.500 51.500 52.280 -0.780 RESID 103 (A): CB 21.700 21.700 18.871 2.829 RESID 104 (G): N 108.500 108.500 110.753 -2.253 RESID 104 (G): C 173.900 173.900 174.512 -0.612 RESID 104 (G): CA 45.900 45.900 44.457 1.443 RESID 104 (G): H 8.700 8.700 8.423 0.277 RESID 105 (V): N 116.700 116.700 118.884 -2.184 RESID 105 (V): HA 4.220 4.220 3.965 0.255 RESID 105 (V): C 174.700 174.700 175.312 -0.612 RESID 105 (V): CA 61.000 61.000 61.908 -0.908 RESID 105 (V): CB 33.100 33.100 30.393 2.707 RESID 105 (V): H 7.660 7.660 7.536 0.124 RESID 106 (D): N 125.100 125.100 128.479 -3.379 RESID 106 (D): HA 4.670 4.670 4.671 -0.001 RESID 106 (D): C 176.500 176.500 175.998 0.502 RESID 106 (D): CA 54.000 54.000 53.578 0.422 RESID 106 (D): CB 41.300 41.300 42.936 -1.636 RESID 106 (D): H 8.600 8.600 8.131 0.469 RESID 107 (S): N 117.400 117.400 117.380 0.020 RESID 107 (S): HA 4.320 4.320 4.501 -0.181 RESID 107 (S): C 175.400 175.400 175.518 -0.118 RESID 107 (S): CA 59.500 59.500 59.891 -0.390 RESID 107 (S): CB 63.200 63.200 64.159 -0.959 RESID 107 (S): H 8.560 8.560 8.481 0.079 RESID 108 (T): N 115.100 115.100 118.040 -2.940 RESID 108 (T): HA 4.260 4.260 4.190 0.070 RESID 108 (T): C 174.800 174.800 175.116 -0.316 RESID 108 (T): CA 63.000 63.000 62.803 0.197 RESID 108 (T): CB 69.300 69.300 68.879 0.421 RESID 108 (T): H 8.230 8.230 8.173 0.057 RESID 109 (A): N 125.000 125.000 123.959 1.041 RESID 109 (A): HA 4.360 4.360 4.546 -0.186 RESID 109 (A): C 177.500 177.500 176.729 0.771 RESID 109 (A): CA 52.500 52.500 51.819 0.681 RESID 109 (A): CB 19.100 19.100 18.977 0.124 RESID 109 (A): H 8.020 8.020 8.085 -0.065 RESID 110 (L): N 119.400 119.400 119.900 -0.500 RESID 110 (L): HA 4.350 4.350 4.560 -0.210 RESID 110 (L): C 176.800 176.800 176.141 0.659 RESID 110 (L): CA 55.000 55.000 55.048 -0.048 RESID 110 (L): CB 42.000 42.000 43.371 -1.371 RESID 110 (L): H 7.880 7.880 7.662 0.218 RESID 111 (N): N 118.700 118.700 123.986 -5.286 RESID 111 (N): HA 4.730 4.730 4.450 0.280 RESID 111 (N): C 173.600 173.600 174.823 -1.223 RESID 111 (N): CA 52.900 52.900 54.611 -1.711 RESID 111 (N): CB 39.000 39.000 38.997 0.003 RESID 111 (N): H 8.230 8.230 8.725 -0.495 N HA C CA CB H RESID 11 (T): -3.944 -0.277 1.107 0.294 -1.018 0.342 RESID 12 (L): 2.360 ----- 0.899 2.160 -1.846 0.236 RESID 13 (E): 0.007 -0.183 0.412 1.009 1.895 -0.343 RESID 14 (A): -3.663 ----- ----- 0.720 0.341 0.079 RESID 15 (Q): -4.785 -0.131 1.042 1.081 1.037 0.401 RESID 16 (T): -1.849 ----- -0.135 0.621 0.189 -0.206 RESID 17 (Q): -3.696 ----- 0.319 -0.182 -0.208 -0.174 RESID 18 (G): -0.867 ----- ----- -0.169 ----- 0.030 RESID 19 (P): ----- -0.010 0.443 1.031 0.340 ----- RESID 20 (G): -4.064 ----- -0.633 -0.086 ----- -0.000 RESID 21 (S): 0.412 0.105 0.580 0.004 0.532 -0.157 RESID 22 (P): ----- -0.106 0.646 0.112 0.051 ----- RESID 23 (E): 0.236 -0.028 -0.643 -0.129 1.033 1.086 RESID 24 (G): -2.073 ----- -0.316 -0.687 ----- -0.393 RESID 25 (V): 3.238 -0.171 ----- 0.753 -0.697 0.545 RESID 27 (P): ----- 0.111 0.170 -0.159 0.152 ----- RESID 28 (T): -2.305 0.041 -0.601 0.445 0.311 0.237 RESID 29 (D): 2.898 0.077 ----- -0.575 -0.101 -0.060 RESID 30 (R): 2.121 -0.270 1.868 0.625 -1.255 0.642 RESID 31 (F): -4.065 ----- ----- ----- 0.036 -0.833 RESID 32 (P): ----- 0.124 0.935 -0.819 -0.216 ----- RESID 33 (L): -0.850 -0.167 ----- 1.724 -0.085 0.423 RESID 34 (L): 1.266 -0.291 -0.060 -0.598 0.277 -0.453 RESID 35 (A): -0.740 -0.175 0.191 1.038 1.447 0.034 RESID 36 (L): 3.642 -0.132 ----- 1.026 0.825 0.806 RESID 37 (L): 0.854 0.148 0.113 -0.483 2.599 0.562 RESID 38 (R): -3.224 -0.211 0.301 1.310 -0.747 0.194 RESID 39 (R): 3.217 0.064 -0.862 -1.107 0.614 0.460 RESID 40 (T): 3.506 0.403 1.712 -1.242 2.010 0.544 RESID 41 (L): -4.766 0.016 3.093 0.616 1.645 0.698 RESID 42 (T): -4.821 0.404 -0.114 0.046 0.365 0.894 RESID 43 (E): -0.405 0.007 0.623 0.030 -0.488 0.067 RESID 44 (E): -0.207 -0.042 0.876 1.069 -0.303 0.965 RESID 45 (Q): 1.024 0.091 -0.201 0.164 0.844 0.139 RESID 46 (V): -0.120 -0.209 -0.606 0.960 -0.008 0.479 RESID 47 (Q): -1.928 -0.092 0.052 0.453 -0.109 -0.737 RESID 48 (E): 0.259 0.047 -0.330 -0.247 0.429 -0.110 RESID 49 (V): 0.615 -0.087 ----- 0.724 -0.395 0.427 RESID 50 (V): 2.423 -0.465 1.277 1.485 0.512 0.245 RESID 51 (A): 0.654 -0.243 0.285 0.360 -0.766 0.213 RESID 52 (K): -1.308 0.030 1.218 0.744 0.702 0.282 RESID 53 (L): -0.408 -0.747 -2.417 -0.058 3.702 -0.118 RESID 54 (T): -5.418 -0.856 -1.263 -2.297 0.801 -1.064 RESID 55 (D): 4.548 -0.387 ----- 1.912 0.324 -0.766 RESID 56 (P): ----- 0.146 0.080 0.526 0.010 ----- RESID 57 (E): -2.699 ----- -2.099 0.142 0.149 -0.067 RESID 58 (S): 0.528 0.023 0.639 1.997 6.149 0.312 RESID 60 (A): 1.914 0.404 2.329 -0.634 0.589 -0.255 RESID 61 (Q): -3.644 -0.252 -0.559 -2.008 -0.314 -0.232 RESID 62 (I): 2.491 -0.059 -0.712 2.051 -0.877 -0.845 RESID 63 (D): -3.250 0.152 -0.148 -2.171 -0.868 -0.229 RESID 64 (G): -3.414 ----- -0.603 0.448 ----- -0.244 RESID 65 (V): -0.034 0.165 -0.623 -1.490 2.177 -0.511 RESID 66 (V): 2.596 0.515 -0.638 -1.393 -0.356 0.319 RESID 67 (S): -0.635 0.784 ----- -1.125 -0.188 1.277 RESID 68 (K): ----- ----- -0.603 ----- ----- ----- RESID 69 (D): -2.758 0.059 1.095 0.339 0.492 -0.293 RESID 70 (E): 0.308 0.054 -0.842 -0.002 -0.548 -0.713 RESID 71 (I): -1.876 -0.217 -0.815 1.662 -0.007 0.449 RESID 72 (E): -3.192 -0.258 -1.129 1.405 1.072 0.440 RESID 73 (K): -1.026 ----- -0.295 0.934 0.705 0.255 RESID 74 (F): -0.104 0.036 1.294 -0.190 -0.656 0.497 RESID 75 (I): -1.122 0.180 -0.390 1.509 0.725 0.360 RESID 76 (A): 0.293 0.655 2.060 -0.195 0.302 -0.057 RESID 77 (D): -0.819 0.051 -0.050 0.270 0.056 0.084 RESID 78 (V): 0.624 -0.158 2.399 2.779 2.009 0.182 RESID 79 (T): -2.394 0.298 0.979 5.785 -4.720 1.221 RESID 80 (K): -5.033 -0.493 ----- -2.059 -4.354 0.621 RESID 81 (D): 2.517 0.510 -1.063 -5.669 4.161 0.053 RESID 82 (E): 0.178 -0.354 ----- 0.726 -0.819 0.698 RESID 83 (P): ----- -0.201 0.660 0.317 1.700 ----- RESID 84 (T): -1.975 0.217 -0.728 -0.082 0.640 1.124 RESID 85 (A): -2.956 -0.001 1.418 -0.152 -0.500 0.138 RESID 86 (Q): -1.784 0.142 ----- -0.431 -0.276 0.715 RESID 87 (D): 1.908 0.206 -0.572 0.432 -0.768 0.087 RESID 88 (I): 1.029 -0.228 -0.403 1.121 0.572 -0.025 RESID 89 (S): -2.034 0.135 0.525 -0.385 -0.349 -0.209 RESID 90 (R): 1.716 0.143 ----- 0.235 1.469 0.486 RESID 91 (V): -0.619 -0.184 -0.562 0.268 0.078 -0.166 RESID 92 (A): -0.409 -0.008 -0.616 0.432 0.323 0.445 RESID 93 (S): -2.847 0.026 0.278 0.039 0.018 0.543 RESID 94 (R): 0.919 0.167 1.088 -0.127 -0.353 -0.514 RESID 95 (L): 4.756 0.002 1.149 0.422 1.008 0.269 RESID 96 (A): 1.182 0.253 2.053 0.487 -0.427 0.559 RESID 97 (A): 0.438 0.164 0.471 0.309 -0.818 0.184 RESID 98 (G): -1.322 ----- -0.826 0.655 ----- -0.218 RESID 99 (G): -2.269 ----- ----- 0.203 ----- 0.247 RESID 100 (W): -3.530 ----- ----- ----- 24.369 -0.287 RESID 101 (P): ----- -0.208 -0.089 -1.891 3.557 ----- RESID 102 (L): 4.299 ----- ----- ----- ----- 0.968 RESID 103 (A): ----- 0.350 -0.829 -0.780 2.829 ----- RESID 104 (G): -2.253 ----- -0.612 1.443 ----- 0.277 RESID 105 (V): -2.184 0.255 -0.612 -0.908 2.707 0.124 RESID 106 (D): -3.379 -0.001 0.502 0.422 -1.636 0.469 RESID 107 (S): 0.020 -0.181 -0.118 -0.390 -0.959 0.079 RESID 108 (T): -2.940 0.070 -0.316 0.197 0.421 0.057 RESID 109 (A): 1.041 -0.186 0.771 0.681 0.124 -0.065 RESID 110 (L): -0.500 -0.210 0.659 -0.048 -1.371 0.218 RESID 111 (N): -5.286 0.280 -1.223 -1.711 0.003 -0.495 DATA CS_STAT_INFO N RMS: 2.542 ppm Count: 90 Average Difference: 0.686 +/- 2.462 ppm DATA CS_STAT_INFO HA RMS: 0.273 ppm Count: 98 Average Difference: -0.013 +/- 0.275 ppm DATA CS_STAT_INFO C RMS: 0.998 ppm Count: 83 Average Difference: -0.149 +/- 0.993 ppm DATA CS_STAT_INFO CA RMS: 1.294 ppm Count: 96 Average Difference: -0.193 +/- 1.286 ppm DATA CS_STAT_INFO CB RMS: 2.973 ppm Count: 90 Average Difference: -0.578 +/- 2.932 ppm DATA CS_STAT_INFO HN RMS: 0.495 ppm Count: 91 Average Difference: -0.151 +/- 0.474 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 10 (G): C 174.100 174.100 174.366 -0.266 RESID 10 (G): CA 45.300 45.300 45.354 -0.054 RESID 10 (G): H 8.500 8.500 8.804 -0.304 RESID 11 (T): N 113.700 113.700 118.890 -5.190 RESID 11 (T): HA 4.350 4.350 4.609 -0.259 RESID 11 (T): C 174.700 174.700 173.520 1.180 RESID 11 (T): CA 62.000 62.000 62.719 -0.719 RESID 11 (T): CB 69.800 69.800 68.711 1.089 RESID 11 (T): H 8.100 8.100 8.245 -0.145 RESID 12 (L): N 124.100 124.100 122.602 1.498 RESID 12 (L): C 177.600 177.600 175.099 2.501 RESID 12 (L): CA 55.400 55.400 54.432 0.968 RESID 12 (L): CB 42.000 42.000 44.791 -2.791 RESID 12 (L): H 8.380 8.380 7.977 0.403 RESID 13 (E): N 121.500 121.500 122.038 -0.538 RESID 13 (E): HA 4.220 4.220 4.531 -0.311 RESID 13 (E): C 176.300 176.300 174.354 1.946 RESID 13 (E): CA 56.900 56.900 56.109 0.791 RESID 13 (E): CB 29.600 29.600 32.217 -2.617 RESID 13 (E): H 8.440 8.440 8.755 -0.315 RESID 14 (A): N 124.300 124.300 127.198 -2.898 RESID 14 (A): CA 52.600 52.600 52.054 0.546 RESID 14 (A): CB 19.000 19.000 20.093 -1.093 RESID 14 (A): H 8.280 8.280 8.339 -0.059 RESID 15 (Q): N 118.700 118.700 122.388 -3.688 RESID 15 (Q): HA 4.400 4.400 4.527 -0.127 RESID 15 (Q): C 176.300 176.300 174.962 1.338 RESID 15 (Q): CA 55.800 55.800 54.983 0.817 RESID 15 (Q): CB 29.300 29.300 29.535 -0.235 RESID 15 (Q): H 8.360 8.360 8.199 0.161 RESID 16 (T): N 114.800 114.800 118.575 -3.775 RESID 16 (T): C 174.400 174.400 174.084 0.316 RESID 16 (T): CA 62.000 62.000 62.079 -0.079 RESID 16 (T): CB 69.700 69.700 69.823 -0.124 RESID 16 (T): H 8.200 8.200 8.381 -0.181 RESID 17 (Q): N 122.200 122.200 127.462 -5.262 RESID 17 (Q): C 175.900 175.900 176.213 -0.313 RESID 17 (Q): CA 55.500 55.500 54.780 0.720 RESID 17 (Q): CB 29.600 29.600 29.531 0.069 RESID 17 (Q): H 8.430 8.430 8.688 -0.258 RESID 18 (G): N 110.100 110.100 117.811 -7.711 RESID 18 (G): CA 44.500 44.500 45.518 -1.018 RESID 18 (G): H 8.360 8.360 8.479 -0.119 RESID 19 (P): HA 4.460 4.460 4.450 0.010 RESID 19 (P): C 177.700 177.700 177.082 0.618 RESID 19 (P): CA 63.600 63.600 62.878 0.722 RESID 19 (P): CB 31.900 31.900 31.831 0.069 RESID 20 (G): N 109.600 109.600 108.336 1.264 RESID 20 (G): C 174.100 174.100 174.249 -0.149 RESID 20 (G): CA 45.200 45.200 45.415 -0.215 RESID 20 (G): H 8.630 8.630 7.963 0.667 RESID 21 (S): N 115.300 115.300 115.354 -0.054 RESID 21 (S): HA 4.460 4.460 4.722 -0.262 RESID 21 (S): C 174.100 174.100 172.779 1.321 RESID 21 (S): CA 58.300 58.300 58.660 -0.360 RESID 21 (S): CB 63.900 63.900 63.437 0.463 RESID 21 (S): H 8.150 8.150 8.301 -0.151 RESID 22 (P): HA 4.440 4.440 4.364 0.076 RESID 22 (P): C 176.800 176.800 175.363 1.437 RESID 22 (P): CA 63.100 63.100 63.150 -0.050 RESID 22 (P): CB 32.100 32.100 30.619 1.481 RESID 23 (E): N 120.900 120.900 123.877 -2.977 RESID 23 (E): HA 4.280 4.280 4.381 -0.101 RESID 23 (E): C 177.000 177.000 177.106 -0.106 RESID 23 (E): CA 56.600 56.600 55.647 0.953 RESID 23 (E): CB 30.400 30.400 30.472 -0.072 RESID 23 (E): H 8.630 8.630 7.995 0.635 RESID 24 (G): N 109.800 109.800 113.128 -3.328 RESID 24 (G): C 173.600 173.600 173.804 -0.204 RESID 24 (G): CA 45.100 45.100 45.545 -0.445 RESID 24 (G): H 8.450 8.450 8.619 -0.169 RESID 25 (V): N 120.600 120.600 116.688 3.912 RESID 25 (V): HA 4.460 4.460 4.614 -0.154 RESID 25 (V): CA 59.700 59.700 58.454 1.246 RESID 25 (V): CB 32.600 32.600 33.066 -0.466 RESID 25 (V): H 7.990 7.990 7.459 0.531 RESID 27 (P): HA 4.520 4.520 4.422 0.098 RESID 27 (P): C 177.200 177.200 176.085 1.115 RESID 27 (P): CA 63.100 63.100 62.853 0.247 RESID 27 (P): CB 32.000 32.000 29.870 2.130 RESID 28 (T): N 113.000 113.000 116.061 -3.061 RESID 28 (T): HA 4.270 4.270 3.950 0.320 RESID 28 (T): C 174.400 174.400 175.026 -0.626 RESID 28 (T): CA 62.000 62.000 64.522 -2.522 RESID 28 (T): CB 69.700 69.700 68.365 1.335 RESID 28 (T): H 8.160 8.160 7.935 0.225 RESID 29 (D): N 122.100 122.100 121.495 0.605 RESID 29 (D): HA 4.580 4.580 4.533 0.047 RESID 29 (D): CA 54.300 54.300 56.278 -1.978 RESID 29 (D): CB 40.900 40.900 41.522 -0.622 RESID 29 (D): H 8.290 8.290 8.259 0.031 RESID 30 (R): N 120.300 120.300 117.140 3.160 RESID 30 (R): HA 4.190 4.190 4.308 -0.118 RESID 30 (R): C 175.600 175.600 174.099 1.501 RESID 30 (R): CA 56.200 56.200 55.926 0.274 RESID 30 (R): CB 30.800 30.800 30.879 -0.079 RESID 30 (R): H 8.070 8.070 7.259 0.811 RESID 31 (F): N 120.500 120.500 124.293 -3.793 RESID 31 (F): CB 38.800 38.800 38.875 -0.075 RESID 31 (F): H 8.240 8.240 8.596 -0.356 RESID 32 (P): HA 4.440 4.440 4.291 0.149 RESID 32 (P): C 177.200 177.200 175.950 1.250 RESID 32 (P): CA 63.400 63.400 64.144 -0.744 RESID 32 (P): CB 31.700 31.700 31.867 -0.167 RESID 33 (L): N 121.000 121.000 120.265 0.735 RESID 33 (L): HA 4.330 4.330 4.599 -0.269 RESID 33 (L): CA 55.600 55.600 53.504 2.096 RESID 33 (L): CB 42.100 42.100 42.539 -0.439 RESID 33 (L): H 8.290 8.290 7.813 0.477 RESID 34 (L): N 122.100 122.100 125.062 -2.962 RESID 34 (L): HA 4.310 4.310 4.417 -0.107 RESID 34 (L): C 177.300 177.300 176.889 0.411 RESID 34 (L): CA 55.200 55.200 54.959 0.241 RESID 34 (L): CB 41.900 41.900 40.879 1.022 RESID 34 (L): H 8.110 8.110 8.776 -0.666 RESID 35 (A): N 123.400 123.400 127.305 -3.905 RESID 35 (A): HA 4.280 4.280 4.449 -0.169 RESID 35 (A): C 177.600 177.600 177.247 0.353 RESID 35 (A): CA 52.700 52.700 52.577 0.123 RESID 35 (A): CB 18.800 18.800 19.463 -0.663 RESID 35 (A): H 8.140 8.140 8.641 -0.501 RESID 36 (L): N 120.000 120.000 122.024 -2.024 RESID 36 (L): HA 4.260 4.260 4.493 -0.233 RESID 36 (L): CA 55.500 55.500 54.216 1.284 RESID 36 (L): CB 42.000 42.000 40.078 1.922 RESID 36 (L): H 7.990 7.990 7.826 0.164 RESID 37 (L): N 122.700 122.700 121.685 1.015 RESID 37 (L): HA 4.380 4.380 4.697 -0.317 RESID 37 (L): C 177.100 177.100 176.812 0.288 RESID 37 (L): CA 55.000 55.000 54.982 0.018 RESID 37 (L): CB 42.100 42.100 42.598 -0.498 RESID 37 (L): H 8.190 8.190 8.011 0.179 RESID 38 (R): N 121.600 121.600 122.269 -0.669 RESID 38 (R): HA 4.470 4.470 4.572 -0.102 RESID 38 (R): C 176.200 176.200 175.837 0.363 RESID 38 (R): CA 55.100 55.100 54.516 0.584 RESID 38 (R): CB 31.200 31.200 31.813 -0.613 RESID 38 (R): H 8.040 8.040 8.288 -0.248 RESID 39 (R): N 123.600 123.600 119.123 4.477 RESID 39 (R): HA 4.370 4.370 4.365 0.005 RESID 39 (R): C 175.500 175.500 176.276 -0.776 RESID 39 (R): CA 56.700 56.700 57.314 -0.614 RESID 39 (R): CB 31.200 31.200 30.889 0.311 RESID 39 (R): H 8.840 8.840 8.508 0.332 RESID 40 (T): N 113.900 113.900 113.622 0.278 RESID 40 (T): HA 4.770 4.770 4.190 0.580 RESID 40 (T): C 175.300 175.300 174.037 1.263 RESID 40 (T): CA 59.500 59.500 61.708 -2.208 RESID 40 (T): CB 71.700 71.700 69.064 2.636 RESID 40 (T): H 8.150 8.150 7.845 0.305 RESID 41 (L): N 123.100 123.100 129.028 -5.928 RESID 41 (L): HA 4.470 4.470 4.367 0.103 RESID 41 (L): C 179.700 179.700 177.024 2.676 RESID 41 (L): CA 54.900 54.900 54.452 0.448 RESID 41 (L): CB 43.000 43.000 41.043 1.957 RESID 41 (L): H 9.480 9.480 8.663 0.817 RESID 42 (T): N 115.100 115.100 120.693 -5.593 RESID 42 (T): HA 4.580 4.580 4.212 0.368 RESID 42 (T): C 175.400 175.400 175.846 -0.446 RESID 42 (T): CA 60.900 60.900 61.795 -0.895 RESID 42 (T): CB 70.600 70.600 70.484 0.116 RESID 42 (T): H 8.790 8.790 8.096 0.694 RESID 43 (E): N 121.400 121.400 123.698 -2.298 RESID 43 (E): HA 4.020 4.020 3.986 0.034 RESID 43 (E): C 179.100 179.100 178.764 0.336 RESID 43 (E): CA 59.700 59.700 60.222 -0.522 RESID 43 (E): CB 28.900 28.900 29.459 -0.559 RESID 43 (E): H 9.020 9.020 8.952 0.068 RESID 44 (E): N 118.300 118.300 118.759 -0.459 RESID 44 (E): HA 4.020 4.020 4.008 0.012 RESID 44 (E): C 179.700 179.700 179.224 0.476 RESID 44 (E): CA 60.200 60.200 59.414 0.786 RESID 44 (E): CB 29.000 29.000 29.217 -0.217 RESID 44 (E): H 8.810 8.810 8.005 0.805 RESID 45 (Q): N 119.300 119.300 118.147 1.153 RESID 45 (Q): HA 4.220 4.220 4.118 0.102 RESID 45 (Q): C 178.500 178.500 178.702 -0.202 RESID 45 (Q): CA 58.300 58.300 58.448 -0.148 RESID 45 (Q): CB 29.200 29.200 28.378 0.822 RESID 45 (Q): H 7.800 7.800 7.710 0.091 RESID 46 (V): N 121.000 121.000 120.988 0.012 RESID 46 (V): HA 3.400 3.400 3.663 -0.263 RESID 46 (V): C 177.500 177.500 178.269 -0.769 RESID 46 (V): CA 67.600 67.600 66.367 1.233 RESID 46 (V): CB 31.300 31.300 30.868 0.432 RESID 46 (V): H 8.420 8.420 8.319 0.101 RESID 47 (Q): N 115.900 115.900 118.058 -2.158 RESID 47 (Q): HA 3.890 3.890 3.906 -0.016 RESID 47 (Q): C 178.500 178.500 178.435 0.065 RESID 47 (Q): CA 58.800 58.800 59.211 -0.411 RESID 47 (Q): CB 27.700 27.700 28.257 -0.557 RESID 47 (Q): H 7.470 7.470 8.648 -1.178 RESID 48 (E): N 121.400 121.400 121.102 0.298 RESID 48 (E): HA 4.120 4.120 4.030 0.090 RESID 48 (E): C 178.500 178.500 178.823 -0.323 RESID 48 (E): CA 59.300 59.300 59.707 -0.407 RESID 48 (E): CB 29.800 29.800 29.442 0.357 RESID 48 (E): H 7.940 7.940 8.058 -0.118 RESID 49 (V): N 120.300 120.300 120.616 -0.316 RESID 49 (V): HA 3.590 3.590 3.657 -0.067 RESID 49 (V): CA 67.200 67.200 66.821 0.379 RESID 49 (V): CB 31.500 31.500 31.597 -0.097 RESID 49 (V): H 8.580 8.580 8.228 0.352 RESID 50 (V): N 118.700 118.700 119.314 -0.614 RESID 50 (V): HA 3.220 3.220 3.518 -0.298 RESID 50 (V): C 178.600 178.600 177.908 0.692 RESID 50 (V): CA 67.500 67.500 66.669 0.830 RESID 50 (V): CB 31.400 31.400 30.997 0.403 RESID 50 (V): H 8.350 8.350 8.382 -0.032 RESID 51 (A): N 123.200 123.200 122.928 0.272 RESID 51 (A): HA 3.830 3.830 4.097 -0.267 RESID 51 (A): C 180.100 180.100 178.785 1.315 RESID 51 (A): CA 55.300 55.300 54.882 0.418 RESID 51 (A): CB 17.700 17.700 18.616 -0.916 RESID 51 (A): H 8.320 8.320 8.071 0.249 RESID 52 (K): N 117.200 117.200 117.364 -0.164 RESID 52 (K): HA 4.120 4.120 4.061 0.059 RESID 52 (K): C 180.200 180.200 179.268 0.932 RESID 52 (K): CA 59.200 59.200 58.150 1.050 RESID 52 (K): CB 32.700 32.700 32.222 0.478 RESID 52 (K): H 8.170 8.170 7.809 0.361 RESID 53 (L): N 118.600 118.600 118.733 -0.133 RESID 53 (L): HA 3.390 3.390 3.719 -0.329 RESID 53 (L): C 176.300 176.300 178.296 -1.996 RESID 53 (L): CA 56.300 56.300 57.095 -0.795 RESID 53 (L): CB 44.300 44.300 41.878 2.422 RESID 53 (L): H 8.170 8.170 8.179 -0.009 RESID 54 (T): N 103.000 103.000 106.727 -3.727 RESID 54 (T): HA 3.490 3.490 4.174 -0.684 RESID 54 (T): C 173.600 173.600 174.731 -1.131 RESID 54 (T): CA 60.800 60.800 62.523 -1.723 RESID 54 (T): CB 69.700 69.700 69.005 0.695 RESID 54 (T): H 6.990 6.990 7.603 -0.613 RESID 55 (D): N 126.400 126.400 123.834 2.566 RESID 55 (D): HA 4.630 4.630 5.055 -0.425 RESID 55 (D): CA 52.600 52.600 50.708 1.892 RESID 55 (D): CB 42.200 42.200 42.431 -0.231 RESID 55 (D): H 6.900 6.900 7.742 -0.842 RESID 56 (P): HA 4.340 4.340 4.545 -0.205 RESID 56 (P): C 178.500 178.500 178.323 0.177 RESID 56 (P): CA 65.100 65.100 64.478 0.621 RESID 56 (P): CB 32.100 32.100 32.244 -0.144 RESID 57 (E): N 115.700 115.700 119.534 -3.834 RESID 57 (E): C 176.300 176.300 178.517 -2.217 RESID 57 (E): CA 59.600 59.600 58.636 0.964 RESID 57 (E): CB 29.400 29.400 29.371 0.029 RESID 57 (E): H 8.640 8.640 7.821 0.820 RESID 58 (S): N 115.000 115.000 115.370 -0.370 RESID 58 (S): HA 4.260 4.260 4.299 -0.039 RESID 58 (S): C 177.400 177.400 176.763 0.637 RESID 58 (S): CA 62.900 62.900 61.080 1.820 RESID 58 (S): CB 69.300 69.300 63.158 6.142 RESID 58 (S): H 8.180 8.180 8.512 -0.332 RESID 60 (A): N 123.000 123.000 125.706 -2.706 RESID 60 (A): HA 4.630 4.630 4.339 0.291 RESID 60 (A): C 180.600 180.600 179.207 1.393 RESID 60 (A): CA 53.600 53.600 54.557 -0.957 RESID 60 (A): CB 19.200 19.200 18.434 0.766 RESID 60 (A): H 8.020 8.020 7.691 0.329 RESID 61 (Q): N 114.000 114.000 116.835 -2.835 RESID 61 (Q): HA 4.020 4.020 4.102 -0.082 RESID 61 (Q): C 176.900 176.900 177.466 -0.566 RESID 61 (Q): CA 54.900 54.900 57.872 -2.972 RESID 61 (Q): CB 28.500 28.500 28.583 -0.083 RESID 61 (Q): H 7.500 7.500 7.778 -0.278 RESID 62 (I): N 123.900 123.900 118.895 5.005 RESID 62 (I): HA 3.780 3.780 3.885 -0.105 RESID 62 (I): C 176.800 176.800 177.341 -0.541 RESID 62 (I): CA 65.900 65.900 63.122 2.778 RESID 62 (I): CB 37.700 37.700 38.009 -0.309 RESID 62 (I): H 7.240 7.240 7.552 -0.312 RESID 63 (D): N 114.100 114.100 117.248 -3.148 RESID 63 (D): HA 4.810 4.810 4.694 0.116 RESID 63 (D): C 177.500 177.500 177.086 0.414 RESID 63 (D): CA 51.700 51.700 53.796 -2.096 RESID 63 (D): CB 40.300 40.300 44.147 -3.847 RESID 63 (D): H 7.860 7.860 7.803 0.057 RESID 64 (G): N 104.800 104.800 107.616 -2.816 RESID 64 (G): C 173.400 173.400 173.852 -0.452 RESID 64 (G): CA 45.900 45.900 45.559 0.341 RESID 64 (G): H 7.860 7.860 8.529 -0.669 RESID 65 (V): N 117.700 117.700 115.734 1.966 RESID 65 (V): HA 4.500 4.500 4.614 -0.114 RESID 65 (V): C 173.300 173.300 174.802 -1.502 RESID 65 (V): CA 60.100 60.100 59.767 0.333 RESID 65 (V): CB 36.100 36.100 34.464 1.636 RESID 65 (V): H 7.550 7.550 7.520 0.030 RESID 66 (V): N 129.500 129.500 124.296 5.204 RESID 66 (V): HA 4.730 4.730 4.737 -0.007 RESID 66 (V): C 174.300 174.300 175.350 -1.050 RESID 66 (V): CA 61.500 61.500 62.025 -0.525 RESID 66 (V): CB 31.800 31.800 32.361 -0.561 RESID 66 (V): H 8.540 8.540 8.436 0.104 RESID 67 (S): N 123.500 123.500 122.973 0.527 RESID 67 (S): HA 5.510 5.510 4.902 0.608 RESID 67 (S): CA 55.700 55.700 57.051 -1.351 RESID 67 (S): CB 66.100 66.100 66.323 -0.223 RESID 67 (S): H 9.370 9.370 8.619 0.751 RESID 68 (K): C 177.100 177.100 177.532 -0.432 RESID 69 (D): N 114.800 114.800 117.919 -3.119 RESID 69 (D): HA 4.450 4.450 4.628 -0.178 RESID 69 (D): C 178.800 178.800 177.884 0.916 RESID 69 (D): CA 56.900 56.900 56.139 0.761 RESID 69 (D): CB 40.400 40.400 40.089 0.312 RESID 69 (D): H 8.420 8.420 8.575 -0.155 RESID 70 (E): N 120.300 120.300 119.935 0.365 RESID 70 (E): HA 4.150 4.150 4.109 0.041 RESID 70 (E): C 178.000 178.000 178.754 -0.754 RESID 70 (E): CA 59.200 59.200 58.942 0.258 RESID 70 (E): CB 28.600 28.600 29.108 -0.508 RESID 70 (E): H 7.600 7.600 8.421 -0.821 RESID 71 (I): N 119.100 119.100 120.811 -1.711 RESID 71 (I): HA 3.430 3.430 3.680 -0.250 RESID 71 (I): C 177.300 177.300 178.030 -0.730 RESID 71 (I): CA 67.300 67.300 65.380 1.920 RESID 71 (I): CB 37.800 37.800 37.779 0.021 RESID 71 (I): H 8.050 8.050 7.424 0.626 RESID 72 (E): N 116.200 116.200 119.195 -2.995 RESID 72 (E): HA 3.650 3.650 3.924 -0.274 RESID 72 (E): C 178.000 178.000 178.823 -0.823 RESID 72 (E): CA 61.000 61.000 59.542 1.458 RESID 72 (E): CB 30.200 30.200 29.138 1.062 RESID 72 (E): H 8.460 8.460 7.998 0.462 RESID 73 (K): N 118.600 118.600 120.806 -2.206 RESID 73 (K): C 179.000 179.000 178.630 0.370 RESID 73 (K): CA 59.400 59.400 58.757 0.643 RESID 73 (K): CB 32.600 32.600 32.031 0.570 RESID 73 (K): H 8.020 8.020 7.363 0.657 RESID 74 (F): N 118.500 118.500 118.459 0.041 RESID 74 (F): HA 4.320 4.320 4.163 0.157 RESID 74 (F): C 179.400 179.400 178.524 0.876 RESID 74 (F): CA 61.300 61.300 61.949 -0.649 RESID 74 (F): CB 38.300 38.300 38.898 -0.598 RESID 74 (F): H 8.870 8.870 8.207 0.663 RESID 75 (I): N 119.000 119.000 119.212 -0.212 RESID 75 (I): HA 3.770 3.770 3.581 0.189 RESID 75 (I): C 177.900 177.900 178.444 -0.544 RESID 75 (I): CA 66.800 66.800 65.293 1.508 RESID 75 (I): CB 38.500 38.500 37.672 0.828 RESID 75 (I): H 8.570 8.570 8.334 0.236 RESID 76 (A): N 122.200 122.200 121.799 0.401 RESID 76 (A): HA 4.570 4.570 4.031 0.539 RESID 76 (A): C 181.000 181.000 179.320 1.680 RESID 76 (A): CA 54.600 54.600 54.790 -0.190 RESID 76 (A): CB 18.400 18.400 18.032 0.368 RESID 76 (A): H 8.230 8.230 8.283 -0.053 RESID 77 (D): N 117.200 117.200 117.901 -0.701 RESID 77 (D): HA 4.440 4.440 4.507 -0.067 RESID 77 (D): C 177.200 177.200 177.197 0.003 RESID 77 (D): CA 56.700 56.700 56.169 0.531 RESID 77 (D): CB 41.100 41.100 41.245 -0.145 RESID 77 (D): H 7.900 7.900 8.045 -0.145 RESID 78 (V): N 118.100 118.100 118.723 -0.623 RESID 78 (V): HA 3.970 3.970 4.153 -0.183 RESID 78 (V): C 177.800 177.800 175.614 2.186 RESID 78 (V): CA 64.800 64.800 61.677 3.123 RESID 78 (V): CB 32.700 32.700 29.706 2.994 RESID 78 (V): H 7.730 7.730 7.608 0.122 RESID 79 (T): N 109.800 109.800 111.424 -1.624 RESID 79 (T): HA 4.100 4.100 3.876 0.224 RESID 79 (T): C 175.700 175.700 174.689 1.011 RESID 79 (T): CA 69.400 69.400 63.825 5.575 RESID 79 (T): CB 63.100 63.100 67.581 -4.481 RESID 79 (T): H 8.830 8.830 7.719 1.111 RESID 80 (K): N 115.700 115.700 121.358 -5.658 RESID 80 (K): HA 4.010 4.010 4.258 -0.248 RESID 80 (K): CA 55.700 55.700 57.577 -1.877 RESID 80 (K): CB 28.400 28.400 32.805 -4.405 RESID 80 (K): H 8.440 8.440 7.634 0.806 RESID 81 (D): N 119.600 119.600 117.718 1.882 RESID 81 (D): HA 4.850 4.850 4.216 0.634 RESID 81 (D): C 174.400 174.400 175.053 -0.653 RESID 81 (D): CA 51.200 51.200 57.176 -5.976 RESID 81 (D): CB 44.400 44.400 39.763 4.637 RESID 81 (D): H 8.140 8.140 7.994 0.146 RESID 82 (E): N 120.500 120.500 121.231 -0.731 RESID 82 (E): HA 4.450 4.450 4.686 -0.236 RESID 82 (E): CA 54.200 54.200 53.263 0.937 RESID 82 (E): CB 29.900 29.900 30.631 -0.731 RESID 82 (E): H 8.810 8.810 8.113 0.697 RESID 83 (P): HA 4.650 4.650 4.541 0.109 RESID 83 (P): C 176.900 176.900 176.373 0.527 RESID 83 (P): CA 62.400 62.400 62.481 -0.081 RESID 83 (P): CB 32.600 32.600 32.934 -0.334 RESID 84 (T): N 115.300 115.300 118.341 -3.041 RESID 84 (T): HA 4.590 4.590 4.588 0.002 RESID 84 (T): C 175.000 175.000 175.378 -0.378 RESID 84 (T): CA 59.800 59.800 59.428 0.372 RESID 84 (T): CB 71.700 71.700 71.230 0.470 RESID 84 (T): H 9.550 9.550 8.262 1.288 RESID 85 (A): N 124.400 124.400 126.933 -2.533 RESID 85 (A): HA 4.060 4.060 4.121 -0.061 RESID 85 (A): C 180.900 180.900 179.659 1.241 RESID 85 (A): CA 55.300 55.300 55.389 -0.089 RESID 85 (A): CB 18.000 18.000 18.556 -0.556 RESID 85 (A): H 8.970 8.970 8.819 0.151 RESID 86 (Q): N 116.500 116.500 118.033 -1.533 RESID 86 (Q): HA 4.120 4.120 4.055 0.065 RESID 86 (Q): CA 58.900 58.900 58.666 0.234 RESID 86 (Q): CB 28.100 28.100 28.285 -0.184 RESID 86 (Q): H 8.680 8.680 7.902 0.778 RESID 87 (D): N 122.300 122.300 120.637 1.663 RESID 87 (D): HA 4.600 4.600 4.387 0.213 RESID 87 (D): C 178.200 178.200 178.573 -0.373 RESID 87 (D): CA 57.800 57.800 57.745 0.055 RESID 87 (D): CB 39.700 39.700 40.586 -0.886 RESID 87 (D): H 7.820 7.820 7.726 0.094 RESID 88 (I): N 120.900 120.900 119.925 0.975 RESID 88 (I): HA 3.480 3.480 3.728 -0.248 RESID 88 (I): C 177.800 177.800 178.028 -0.228 RESID 88 (I): CA 65.800 65.800 64.582 1.218 RESID 88 (I): CB 38.300 38.300 37.677 0.623 RESID 88 (I): H 8.160 8.160 8.182 -0.022 RESID 89 (S): N 113.200 113.200 115.641 -2.441 RESID 89 (S): HA 4.240 4.240 4.045 0.195 RESID 89 (S): C 177.200 177.200 176.982 0.218 RESID 89 (S): CA 61.700 61.700 61.979 -0.279 RESID 89 (S): CB 62.700 62.700 62.871 -0.171 RESID 89 (S): H 7.970 7.970 8.256 -0.286 RESID 90 (R): N 123.100 123.100 121.663 1.437 RESID 90 (R): HA 4.110 4.110 3.977 0.133 RESID 90 (R): CA 59.900 59.900 59.454 0.446 RESID 90 (R): CB 31.700 31.700 30.267 1.433 RESID 90 (R): H 8.450 8.450 8.112 0.338 RESID 91 (V): N 119.200 119.200 119.884 -0.684 RESID 91 (V): HA 3.430 3.430 3.619 -0.189 RESID 91 (V): C 177.300 177.300 177.817 -0.517 RESID 91 (V): CA 66.800 66.800 66.908 -0.108 RESID 91 (V): CB 31.700 31.700 31.500 0.200 RESID 91 (V): H 8.140 8.140 8.096 0.044 RESID 92 (A): N 121.100 121.100 120.802 0.298 RESID 92 (A): HA 3.960 3.960 3.960 0.000 RESID 92 (A): C 179.200 179.200 179.906 -0.706 RESID 92 (A): CA 55.900 55.900 55.281 0.619 RESID 92 (A): CB 18.400 18.400 17.917 0.483 RESID 92 (A): H 9.020 9.020 8.394 0.626 RESID 93 (S): N 112.100 112.100 114.006 -1.906 RESID 93 (S): HA 4.240 4.240 4.186 0.054 RESID 93 (S): C 177.300 177.300 176.844 0.456 RESID 93 (S): CA 62.000 62.000 61.394 0.606 RESID 93 (S): CB 62.700 62.700 63.095 -0.395 RESID 93 (S): H 8.730 8.730 8.144 0.586 RESID 94 (R): N 122.500 122.500 121.164 1.336 RESID 94 (R): HA 4.260 4.260 4.080 0.180 RESID 94 (R): C 179.900 179.900 179.012 0.888 RESID 94 (R): CA 57.800 57.800 57.856 -0.056 RESID 94 (R): CB 29.200 29.200 29.642 -0.442 RESID 94 (R): H 7.520 7.520 7.915 -0.395 RESID 95 (L): N 121.500 121.500 117.069 4.431 RESID 95 (L): HA 4.240 4.240 4.116 0.124 RESID 95 (L): C 179.000 179.000 178.767 0.233 RESID 95 (L): CA 58.100 58.100 57.781 0.319 RESID 95 (L): CB 41.800 41.800 40.802 0.998 RESID 95 (L): H 8.350 8.350 8.088 0.262 RESID 96 (A): N 121.900 121.900 121.232 0.668 RESID 96 (A): HA 4.320 4.320 4.072 0.248 RESID 96 (A): C 182.200 182.200 179.788 2.412 RESID 96 (A): CA 55.100 55.100 54.590 0.510 RESID 96 (A): CB 18.000 18.000 17.922 0.079 RESID 96 (A): H 8.740 8.740 8.185 0.555 RESID 97 (A): N 121.400 121.400 119.917 1.483 RESID 97 (A): HA 4.230 4.230 4.097 0.133 RESID 97 (A): C 179.200 179.200 178.438 0.762 RESID 97 (A): CA 54.600 54.600 53.492 1.108 RESID 97 (A): CB 18.000 18.000 18.439 -0.439 RESID 97 (A): H 8.190 8.190 7.834 0.356 RESID 98 (G): N 103.500 103.500 105.555 -2.055 RESID 98 (G): C 173.700 173.700 175.233 -1.533 RESID 98 (G): CA 44.800 44.800 44.685 0.115 RESID 98 (G): H 7.710 7.710 7.329 0.381 RESID 99 (G): N 107.600 107.600 109.729 -2.129 RESID 99 (G): CA 45.200 45.200 44.748 0.452 RESID 99 (G): H 7.710 7.710 7.549 0.161 RESID 100 (W): N 123.600 123.600 127.755 -4.155 RESID 100 (W): CB 52.300 52.300 28.050 24.250 RESID 100 (W): H 7.820 7.820 8.058 -0.238 RESID 101 (P): HA 3.930 3.930 4.173 -0.243 RESID 101 (P): C 175.600 175.600 175.687 -0.087 RESID 101 (P): CA 62.600 62.600 63.833 -1.233 RESID 101 (P): CB 34.200 34.200 31.035 3.165 RESID 102 (L): N 122.800 122.800 121.953 0.847 RESID 102 (L): H 8.470 8.470 7.712 0.758 RESID 103 (A): HA 4.660 4.660 4.469 0.191 RESID 103 (A): C 177.100 177.100 177.800 -0.700 RESID 103 (A): CA 51.500 51.500 51.965 -0.465 RESID 103 (A): CB 21.700 21.700 19.665 2.035 RESID 104 (G): N 108.500 108.500 108.059 0.441 RESID 104 (G): C 173.900 173.900 175.283 -1.383 RESID 104 (G): CA 45.900 45.900 45.172 0.728 RESID 104 (G): H 8.700 8.700 8.704 -0.004 RESID 105 (V): N 116.700 116.700 117.147 -0.447 RESID 105 (V): HA 4.220 4.220 4.181 0.039 RESID 105 (V): C 174.700 174.700 174.684 0.016 RESID 105 (V): CA 61.000 61.000 60.157 0.843 RESID 105 (V): CB 33.100 33.100 30.465 2.635 RESID 105 (V): H 7.660 7.660 7.624 0.036 RESID 106 (D): N 125.100 125.100 124.620 0.480 RESID 106 (D): HA 4.670 4.670 4.502 0.168 RESID 106 (D): C 176.500 176.500 176.317 0.183 RESID 106 (D): CA 54.000 54.000 55.370 -1.370 RESID 106 (D): CB 41.300 41.300 40.720 0.580 RESID 106 (D): H 8.600 8.600 7.810 0.790 RESID 107 (S): N 117.400 117.400 118.372 -0.972 RESID 107 (S): HA 4.320 4.320 4.431 -0.111 RESID 107 (S): C 175.400 175.400 175.175 0.225 RESID 107 (S): CA 59.500 59.500 59.450 0.050 RESID 107 (S): CB 63.200 63.200 63.593 -0.393 RESID 107 (S): H 8.560 8.560 8.405 0.155 RESID 108 (T): N 115.100 115.100 114.003 1.097 RESID 108 (T): HA 4.260 4.260 4.334 -0.074 RESID 108 (T): C 174.800 174.800 175.434 -0.634 RESID 108 (T): CA 63.000 63.000 63.068 -0.068 RESID 108 (T): CB 69.300 69.300 68.774 0.526 RESID 108 (T): H 8.230 8.230 7.688 0.542 RESID 109 (A): N 125.000 125.000 123.718 1.282 RESID 109 (A): HA 4.360 4.360 4.450 -0.090 RESID 109 (A): C 177.500 177.500 177.645 -0.145 RESID 109 (A): CA 52.500 52.500 52.695 -0.195 RESID 109 (A): CB 19.100 19.100 18.178 0.922 RESID 109 (A): H 8.020 8.020 8.043 -0.023 RESID 110 (L): N 119.400 119.400 113.708 5.692 RESID 110 (L): HA 4.350 4.350 4.555 -0.205 RESID 110 (L): C 176.800 176.800 177.081 -0.281 RESID 110 (L): CA 55.000 55.000 54.986 0.014 RESID 110 (L): CB 42.000 42.000 41.010 0.990 RESID 110 (L): H 7.880 7.880 7.395 0.485 RESID 111 (N): N 118.700 118.700 119.639 -0.939 RESID 111 (N): HA 4.730 4.730 4.663 0.067 RESID 111 (N): C 173.600 173.600 175.117 -1.517 RESID 111 (N): CA 52.900 52.900 53.865 -0.965 RESID 111 (N): CB 39.000 39.000 39.765 -0.765 RESID 111 (N): H 8.230 8.230 7.966 0.264 N HA C CA CB H RESID 11 (T): -5.190 -0.259 1.180 -0.719 1.089 -0.145 RESID 12 (L): 1.498 ----- 2.501 0.968 -2.791 0.403 RESID 13 (E): -0.538 -0.311 1.946 0.791 -2.617 -0.315 RESID 14 (A): -2.898 ----- ----- 0.546 -1.093 -0.059 RESID 15 (Q): -3.688 -0.127 1.338 0.817 -0.235 0.161 RESID 16 (T): -3.775 ----- 0.316 -0.079 -0.124 -0.181 RESID 17 (Q): -5.262 ----- -0.313 0.720 0.069 -0.258 RESID 18 (G): -7.711 ----- ----- -1.018 ----- -0.119 RESID 19 (P): ----- 0.010 0.618 0.722 0.069 ----- RESID 20 (G): 1.264 ----- -0.149 -0.215 ----- 0.667 RESID 21 (S): -0.054 -0.262 1.321 -0.360 0.463 -0.151 RESID 22 (P): ----- 0.076 1.437 -0.050 1.481 ----- RESID 23 (E): -2.977 -0.101 -0.106 0.953 -0.072 0.635 RESID 24 (G): -3.328 ----- -0.204 -0.445 ----- -0.169 RESID 25 (V): 3.912 -0.154 ----- 1.246 -0.466 0.531 RESID 27 (P): ----- 0.098 1.115 0.247 2.130 ----- RESID 28 (T): -3.061 0.320 -0.626 -2.522 1.335 0.225 RESID 29 (D): 0.605 0.047 ----- -1.978 -0.622 0.031 RESID 30 (R): 3.160 -0.118 1.501 0.274 -0.079 0.811 RESID 31 (F): -3.793 ----- ----- ----- -0.075 -0.356 RESID 32 (P): ----- 0.149 1.250 -0.744 -0.167 ----- RESID 33 (L): 0.735 -0.269 ----- 2.096 -0.439 0.477 RESID 34 (L): -2.962 -0.107 0.411 0.241 1.022 -0.666 RESID 35 (A): -3.905 -0.169 0.353 0.123 -0.663 -0.501 RESID 36 (L): -2.024 -0.233 ----- 1.284 1.922 0.164 RESID 37 (L): 1.015 -0.317 0.288 0.018 -0.498 0.179 RESID 38 (R): -0.669 -0.102 0.363 0.584 -0.613 -0.248 RESID 39 (R): 4.477 0.005 -0.776 -0.614 0.311 0.332 RESID 40 (T): 0.278 0.580 1.263 -2.208 2.636 0.305 RESID 41 (L): -5.928 0.103 2.676 0.448 1.957 0.817 RESID 42 (T): -5.593 0.368 -0.446 -0.895 0.116 0.694 RESID 43 (E): -2.298 0.034 0.336 -0.522 -0.559 0.068 RESID 44 (E): -0.459 0.012 0.476 0.786 -0.217 0.805 RESID 45 (Q): 1.153 0.102 -0.202 -0.148 0.822 0.091 RESID 46 (V): 0.012 -0.263 -0.769 1.233 0.432 0.101 RESID 47 (Q): -2.158 -0.016 0.065 -0.411 -0.557 -1.178 RESID 48 (E): 0.298 0.090 -0.323 -0.407 0.357 -0.118 RESID 49 (V): -0.316 -0.067 ----- 0.379 -0.097 0.352 RESID 50 (V): -0.614 -0.298 0.692 0.830 0.403 -0.032 RESID 51 (A): 0.272 -0.267 1.315 0.418 -0.916 0.249 RESID 52 (K): -0.164 0.059 0.932 1.050 0.478 0.361 RESID 53 (L): -0.133 -0.329 -1.996 -0.795 2.422 -0.009 RESID 54 (T): -3.727 -0.684 -1.131 -1.723 0.695 -0.613 RESID 55 (D): 2.566 -0.425 ----- 1.892 -0.231 -0.842 RESID 56 (P): ----- -0.205 0.177 0.621 -0.144 ----- RESID 57 (E): -3.834 ----- -2.217 0.964 0.029 0.820 RESID 58 (S): -0.370 -0.039 0.637 1.820 6.142 -0.332 RESID 60 (A): -2.706 0.291 1.393 -0.957 0.766 0.329 RESID 61 (Q): -2.835 -0.082 -0.566 -2.972 -0.083 -0.278 RESID 62 (I): 5.005 -0.105 -0.541 2.778 -0.309 -0.312 RESID 63 (D): -3.148 0.116 0.414 -2.096 -3.847 0.057 RESID 64 (G): -2.816 ----- -0.452 0.341 ----- -0.669 RESID 65 (V): 1.966 -0.114 -1.502 0.333 1.636 0.030 RESID 66 (V): 5.204 -0.007 -1.050 -0.525 -0.561 0.104 RESID 67 (S): 0.527 0.608 ----- -1.351 -0.223 0.751 RESID 68 (K): ----- ----- -0.432 ----- ----- ----- RESID 69 (D): -3.119 -0.178 0.916 0.761 0.312 -0.155 RESID 70 (E): 0.365 0.041 -0.754 0.258 -0.508 -0.821 RESID 71 (I): -1.711 -0.250 -0.730 1.920 0.021 0.626 RESID 72 (E): -2.995 -0.274 -0.823 1.458 1.062 0.462 RESID 73 (K): -2.206 ----- 0.370 0.643 0.570 0.657 RESID 74 (F): 0.041 0.157 0.876 -0.649 -0.598 0.663 RESID 75 (I): -0.212 0.189 -0.544 1.508 0.828 0.236 RESID 76 (A): 0.401 0.539 1.680 -0.190 0.368 -0.053 RESID 77 (D): -0.701 -0.067 0.003 0.531 -0.145 -0.145 RESID 78 (V): -0.623 -0.183 2.186 3.123 2.994 0.122 RESID 79 (T): -1.624 0.224 1.011 5.575 -4.481 1.111 RESID 80 (K): -5.658 -0.248 ----- -1.877 -4.405 0.806 RESID 81 (D): 1.882 0.634 -0.653 -5.976 4.637 0.146 RESID 82 (E): -0.731 -0.236 ----- 0.937 -0.731 0.697 RESID 83 (P): ----- 0.109 0.527 -0.081 -0.334 ----- RESID 84 (T): -3.041 0.002 -0.378 0.372 0.470 1.288 RESID 85 (A): -2.533 -0.061 1.241 -0.089 -0.556 0.151 RESID 86 (Q): -1.533 0.065 ----- 0.234 -0.184 0.778 RESID 87 (D): 1.663 0.213 -0.373 0.055 -0.886 0.094 RESID 88 (I): 0.975 -0.248 -0.228 1.218 0.623 -0.022 RESID 89 (S): -2.441 0.195 0.218 -0.279 -0.171 -0.286 RESID 90 (R): 1.437 0.133 ----- 0.446 1.433 0.338 RESID 91 (V): -0.684 -0.189 -0.517 -0.108 0.200 0.044 RESID 92 (A): 0.298 0.000 -0.706 0.619 0.483 0.626 RESID 93 (S): -1.906 0.054 0.456 0.606 -0.395 0.586 RESID 94 (R): 1.336 0.180 0.888 -0.056 -0.442 -0.395 RESID 95 (L): 4.431 0.124 0.233 0.319 0.998 0.262 RESID 96 (A): 0.668 0.248 2.412 0.510 0.079 0.555 RESID 97 (A): 1.483 0.133 0.762 1.108 -0.439 0.356 RESID 98 (G): -2.055 ----- -1.533 0.115 ----- 0.381 RESID 99 (G): -2.129 ----- ----- 0.452 ----- 0.161 RESID 100 (W): -4.155 ----- ----- ----- 24.250 -0.238 RESID 101 (P): ----- -0.243 -0.087 -1.233 3.165 ----- RESID 102 (L): 0.847 ----- ----- ----- ----- 0.758 RESID 103 (A): ----- 0.191 -0.700 -0.465 2.035 ----- RESID 104 (G): 0.441 ----- -1.383 0.728 ----- -0.004 RESID 105 (V): -0.447 0.039 0.016 0.843 2.635 0.036 RESID 106 (D): 0.480 0.168 0.183 -1.370 0.580 0.790 RESID 107 (S): -0.972 -0.111 0.225 0.050 -0.393 0.155 RESID 108 (T): 1.097 -0.074 -0.634 -0.068 0.526 0.542 RESID 109 (A): 1.282 -0.090 -0.145 -0.195 0.922 -0.023 RESID 110 (L): 5.692 -0.205 -0.281 0.014 0.990 0.485 RESID 111 (N): -0.939 0.067 -1.517 -0.965 -0.765 0.264 DATA CS_STAT_INFO N RMS: 2.721 ppm Count: 90 Average Difference: 0.806 +/- 2.613 ppm DATA CS_STAT_INFO HA RMS: 0.253 ppm Count: 98 Average Difference: -0.018 +/- 0.254 ppm DATA CS_STAT_INFO C RMS: 1.015 ppm Count: 83 Average Difference: -0.174 +/- 1.006 ppm DATA CS_STAT_INFO CA RMS: 1.345 ppm Count: 96 Average Difference: -0.130 +/- 1.346 ppm DATA CS_STAT_INFO CB RMS: 2.982 ppm Count: 90 Average Difference: -0.503 +/- 2.956 ppm DATA CS_STAT_INFO HN RMS: 0.481 ppm Count: 91 Average Difference: -0.162 +/- 0.456 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 10 (G): C 174.100 174.100 174.407 -0.307 RESID 10 (G): CA 45.300 45.300 45.206 0.094 RESID 10 (G): H 8.500 8.500 8.342 0.158 RESID 11 (T): N 113.700 113.700 112.165 1.535 RESID 11 (T): HA 4.350 4.350 4.315 0.035 RESID 11 (T): C 174.700 174.700 174.914 -0.214 RESID 11 (T): CA 62.000 62.000 61.214 0.786 RESID 11 (T): CB 69.800 69.800 69.138 0.662 RESID 11 (T): H 8.100 8.100 7.783 0.317 RESID 12 (L): N 124.100 124.100 124.088 0.012 RESID 12 (L): C 177.600 177.600 176.464 1.136 RESID 12 (L): CA 55.400 55.400 55.226 0.174 RESID 12 (L): CB 42.000 42.000 40.905 1.095 RESID 12 (L): H 8.380 8.380 7.723 0.657 RESID 13 (E): N 121.500 121.500 124.246 -2.746 RESID 13 (E): HA 4.220 4.220 4.362 -0.142 RESID 13 (E): C 176.300 176.300 176.300 0.000 RESID 13 (E): CA 56.900 56.900 56.157 0.743 RESID 13 (E): CB 29.600 29.600 30.562 -0.962 RESID 13 (E): H 8.440 8.440 8.311 0.129 RESID 14 (A): N 124.300 124.300 124.912 -0.612 RESID 14 (A): CA 52.600 52.600 51.695 0.905 RESID 14 (A): CB 19.000 19.000 20.378 -1.377 RESID 14 (A): H 8.280 8.280 8.355 -0.075 RESID 15 (Q): N 118.700 118.700 119.753 -1.053 RESID 15 (Q): HA 4.400 4.400 4.435 -0.035 RESID 15 (Q): C 176.300 176.300 175.304 0.996 RESID 15 (Q): CA 55.800 55.800 55.380 0.420 RESID 15 (Q): CB 29.300 29.300 29.769 -0.469 RESID 15 (Q): H 8.360 8.360 8.478 -0.118 RESID 16 (T): N 114.800 114.800 114.054 0.746 RESID 16 (T): C 174.400 174.400 173.756 0.644 RESID 16 (T): CA 62.000 62.000 60.744 1.256 RESID 16 (T): CB 69.700 69.700 69.727 -0.027 RESID 16 (T): H 8.200 8.200 8.279 -0.079 RESID 17 (Q): N 122.200 122.200 121.077 1.123 RESID 17 (Q): C 175.900 175.900 174.964 0.936 RESID 17 (Q): CA 55.500 55.500 55.987 -0.487 RESID 17 (Q): CB 29.600 29.600 29.592 0.008 RESID 17 (Q): H 8.430 8.430 8.563 -0.133 RESID 18 (G): N 110.100 110.100 108.458 1.642 RESID 18 (G): CA 44.500 44.500 44.566 -0.067 RESID 18 (G): H 8.360 8.360 8.415 -0.055 RESID 19 (P): HA 4.460 4.460 4.528 -0.068 RESID 19 (P): C 177.700 177.700 177.745 -0.045 RESID 19 (P): CA 63.600 63.600 62.843 0.756 RESID 19 (P): CB 31.900 31.900 31.260 0.640 RESID 20 (G): N 109.600 109.600 114.812 -5.212 RESID 20 (G): C 174.100 174.100 174.074 0.026 RESID 20 (G): CA 45.200 45.200 45.329 -0.129 RESID 20 (G): H 8.630 8.630 8.545 0.085 RESID 21 (S): N 115.300 115.300 117.588 -2.288 RESID 21 (S): HA 4.460 4.460 4.832 -0.372 RESID 21 (S): C 174.100 174.100 172.068 2.032 RESID 21 (S): CA 58.300 58.300 56.597 1.703 RESID 21 (S): CB 63.900 63.900 64.064 -0.164 RESID 21 (S): H 8.150 8.150 8.011 0.139 RESID 22 (P): HA 4.440 4.440 4.527 -0.087 RESID 22 (P): C 176.800 176.800 175.278 1.522 RESID 22 (P): CA 63.100 63.100 62.965 0.135 RESID 22 (P): CB 32.100 32.100 30.200 1.900 RESID 23 (E): N 120.900 120.900 121.475 -0.575 RESID 23 (E): HA 4.280 4.280 4.475 -0.195 RESID 23 (E): C 177.000 177.000 176.915 0.085 RESID 23 (E): CA 56.600 56.600 55.486 1.114 RESID 23 (E): CB 30.400 30.400 31.240 -0.840 RESID 23 (E): H 8.630 8.630 8.140 0.490 RESID 24 (G): N 109.800 109.800 114.057 -4.257 RESID 24 (G): C 173.600 173.600 173.724 -0.124 RESID 24 (G): CA 45.100 45.100 45.723 -0.623 RESID 24 (G): H 8.450 8.450 8.903 -0.453 RESID 25 (V): N 120.600 120.600 115.666 4.934 RESID 25 (V): HA 4.460 4.460 4.535 -0.075 RESID 25 (V): CA 59.700 59.700 58.515 1.185 RESID 25 (V): CB 32.600 32.600 33.293 -0.693 RESID 25 (V): H 7.990 7.990 7.385 0.605 RESID 27 (P): HA 4.520 4.520 4.375 0.145 RESID 27 (P): C 177.200 177.200 175.828 1.372 RESID 27 (P): CA 63.100 63.100 62.891 0.209 RESID 27 (P): CB 32.000 32.000 30.905 1.095 RESID 28 (T): N 113.000 113.000 114.865 -1.865 RESID 28 (T): HA 4.270 4.270 4.531 -0.261 RESID 28 (T): C 174.400 174.400 174.873 -0.473 RESID 28 (T): CA 62.000 62.000 60.556 1.444 RESID 28 (T): CB 69.700 69.700 71.525 -1.825 RESID 28 (T): H 8.160 8.160 7.850 0.310 RESID 29 (D): N 122.100 122.100 121.733 0.367 RESID 29 (D): HA 4.580 4.580 4.411 0.169 RESID 29 (D): CA 54.300 54.300 54.229 0.071 RESID 29 (D): CB 40.900 40.900 40.905 -0.005 RESID 29 (D): H 8.290 8.290 8.479 -0.189 RESID 30 (R): N 120.300 120.300 120.972 -0.672 RESID 30 (R): HA 4.190 4.190 4.269 -0.079 RESID 30 (R): C 175.600 175.600 175.439 0.161 RESID 30 (R): CA 56.200 56.200 55.770 0.430 RESID 30 (R): CB 30.800 30.800 28.992 1.808 RESID 30 (R): H 8.070 8.070 7.677 0.393 RESID 31 (F): N 120.500 120.500 126.492 -5.992 RESID 31 (F): CB 38.800 38.800 38.473 0.327 RESID 31 (F): H 8.240 8.240 8.080 0.160 RESID 32 (P): HA 4.440 4.440 4.337 0.103 RESID 32 (P): C 177.200 177.200 175.868 1.332 RESID 32 (P): CA 63.400 63.400 64.088 -0.688 RESID 32 (P): CB 31.700 31.700 31.909 -0.209 RESID 33 (L): N 121.000 121.000 120.983 0.017 RESID 33 (L): HA 4.330 4.330 4.532 -0.202 RESID 33 (L): CA 55.600 55.600 53.539 2.061 RESID 33 (L): CB 42.100 42.100 43.654 -1.554 RESID 33 (L): H 8.290 8.290 7.685 0.605 RESID 34 (L): N 122.100 122.100 121.553 0.547 RESID 34 (L): HA 4.310 4.310 4.415 -0.105 RESID 34 (L): C 177.300 177.300 177.839 -0.539 RESID 34 (L): CA 55.200 55.200 55.079 0.121 RESID 34 (L): CB 41.900 41.900 41.947 -0.047 RESID 34 (L): H 8.110 8.110 8.448 -0.338 RESID 35 (A): N 123.400 123.400 122.632 0.768 RESID 35 (A): HA 4.280 4.280 4.459 -0.179 RESID 35 (A): C 177.600 177.600 177.169 0.431 RESID 35 (A): CA 52.700 52.700 51.619 1.081 RESID 35 (A): CB 18.800 18.800 17.986 0.814 RESID 35 (A): H 8.140 8.140 7.889 0.251 RESID 36 (L): N 120.000 120.000 121.845 -1.845 RESID 36 (L): HA 4.260 4.260 4.235 0.025 RESID 36 (L): CA 55.500 55.500 55.903 -0.403 RESID 36 (L): CB 42.000 42.000 42.419 -0.419 RESID 36 (L): H 7.990 7.990 7.864 0.126 RESID 37 (L): N 122.700 122.700 121.129 1.571 RESID 37 (L): HA 4.380 4.380 4.254 0.126 RESID 37 (L): C 177.100 177.100 176.841 0.259 RESID 37 (L): CA 55.000 55.000 55.174 -0.174 RESID 37 (L): CB 42.100 42.100 39.108 2.991 RESID 37 (L): H 8.190 8.190 7.802 0.388 RESID 38 (R): N 121.600 121.600 124.932 -3.332 RESID 38 (R): HA 4.470 4.470 4.657 -0.187 RESID 38 (R): C 176.200 176.200 175.884 0.316 RESID 38 (R): CA 55.100 55.100 54.811 0.289 RESID 38 (R): CB 31.200 31.200 31.426 -0.226 RESID 38 (R): H 8.040 8.040 8.198 -0.158 RESID 39 (R): N 123.600 123.600 118.820 4.780 RESID 39 (R): HA 4.370 4.370 4.644 -0.274 RESID 39 (R): C 175.500 175.500 175.449 0.051 RESID 39 (R): CA 56.700 56.700 55.509 1.191 RESID 39 (R): CB 31.200 31.200 30.928 0.272 RESID 39 (R): H 8.840 8.840 8.586 0.254 RESID 40 (T): N 113.900 113.900 113.596 0.304 RESID 40 (T): HA 4.770 4.770 4.488 0.282 RESID 40 (T): C 175.300 175.300 173.524 1.776 RESID 40 (T): CA 59.500 59.500 60.645 -1.145 RESID 40 (T): CB 71.700 71.700 70.289 1.411 RESID 40 (T): H 8.150 8.150 7.597 0.553 RESID 41 (L): N 123.100 123.100 122.694 0.406 RESID 41 (L): HA 4.470 4.470 4.820 -0.350 RESID 41 (L): C 179.700 179.700 176.217 3.483 RESID 41 (L): CA 54.900 54.900 54.035 0.865 RESID 41 (L): CB 43.000 43.000 43.296 -0.296 RESID 41 (L): H 9.480 9.480 8.433 1.047 RESID 42 (T): N 115.100 115.100 119.266 -4.166 RESID 42 (T): HA 4.580 4.580 4.296 0.284 RESID 42 (T): C 175.400 175.400 175.500 -0.100 RESID 42 (T): CA 60.900 60.900 62.013 -1.113 RESID 42 (T): CB 70.600 70.600 71.109 -0.509 RESID 42 (T): H 8.790 8.790 8.719 0.071 RESID 43 (E): N 121.400 121.400 124.391 -2.991 RESID 43 (E): HA 4.020 4.020 3.993 0.027 RESID 43 (E): C 179.100 179.100 178.402 0.698 RESID 43 (E): CA 59.700 59.700 59.953 -0.252 RESID 43 (E): CB 28.900 28.900 29.755 -0.855 RESID 43 (E): H 9.020 9.020 8.998 0.022 RESID 44 (E): N 118.300 118.300 118.783 -0.483 RESID 44 (E): HA 4.020 4.020 3.965 0.055 RESID 44 (E): C 179.700 179.700 179.218 0.482 RESID 44 (E): CA 60.200 60.200 59.426 0.774 RESID 44 (E): CB 29.000 29.000 29.238 -0.238 RESID 44 (E): H 8.810 8.810 7.849 0.961 RESID 45 (Q): N 119.300 119.300 118.860 0.440 RESID 45 (Q): HA 4.220 4.220 4.351 -0.131 RESID 45 (Q): C 178.500 178.500 178.788 -0.288 RESID 45 (Q): CA 58.300 58.300 58.522 -0.222 RESID 45 (Q): CB 29.200 29.200 28.978 0.222 RESID 45 (Q): H 7.800 7.800 7.732 0.068 RESID 46 (V): N 121.000 121.000 120.968 0.032 RESID 46 (V): HA 3.400 3.400 3.651 -0.251 RESID 46 (V): C 177.500 177.500 178.334 -0.834 RESID 46 (V): CA 67.600 67.600 67.016 0.584 RESID 46 (V): CB 31.300 31.300 31.122 0.178 RESID 46 (V): H 8.420 8.420 8.036 0.384 RESID 47 (Q): N 115.900 115.900 117.983 -2.083 RESID 47 (Q): HA 3.890 3.890 4.029 -0.139 RESID 47 (Q): C 178.500 178.500 178.527 -0.027 RESID 47 (Q): CA 58.800 58.800 58.537 0.263 RESID 47 (Q): CB 27.700 27.700 28.146 -0.446 RESID 47 (Q): H 7.470 7.470 8.481 -1.011 RESID 48 (E): N 121.400 121.400 121.056 0.344 RESID 48 (E): HA 4.120 4.120 4.105 0.015 RESID 48 (E): C 178.500 178.500 178.904 -0.404 RESID 48 (E): CA 59.300 59.300 59.559 -0.259 RESID 48 (E): CB 29.800 29.800 29.351 0.449 RESID 48 (E): H 7.940 7.940 8.140 -0.200 RESID 49 (V): N 120.300 120.300 120.270 0.030 RESID 49 (V): HA 3.590 3.590 3.832 -0.242 RESID 49 (V): CA 67.200 67.200 66.569 0.631 RESID 49 (V): CB 31.500 31.500 31.289 0.211 RESID 49 (V): H 8.580 8.580 8.401 0.179 RESID 50 (V): N 118.700 118.700 116.826 1.874 RESID 50 (V): HA 3.220 3.220 3.840 -0.620 RESID 50 (V): C 178.600 178.600 177.582 1.018 RESID 50 (V): CA 67.500 67.500 66.268 1.232 RESID 50 (V): CB 31.400 31.400 30.591 0.809 RESID 50 (V): H 8.350 8.350 8.120 0.230 RESID 51 (A): N 123.200 123.200 123.930 -0.730 RESID 51 (A): HA 3.830 3.830 4.084 -0.254 RESID 51 (A): C 180.100 180.100 179.201 0.899 RESID 51 (A): CA 55.300 55.300 55.024 0.276 RESID 51 (A): CB 17.700 17.700 18.446 -0.746 RESID 51 (A): H 8.320 8.320 8.153 0.167 RESID 52 (K): N 117.200 117.200 119.009 -1.809 RESID 52 (K): HA 4.120 4.120 4.286 -0.166 RESID 52 (K): C 180.200 180.200 178.846 1.354 RESID 52 (K): CA 59.200 59.200 58.173 1.026 RESID 52 (K): CB 32.700 32.700 33.065 -0.365 RESID 52 (K): H 8.170 8.170 8.020 0.150 RESID 53 (L): N 118.600 118.600 119.945 -1.345 RESID 53 (L): HA 3.390 3.390 3.983 -0.593 RESID 53 (L): C 176.300 176.300 177.198 -0.898 RESID 53 (L): CA 56.300 56.300 56.974 -0.673 RESID 53 (L): CB 44.300 44.300 41.269 3.031 RESID 53 (L): H 8.170 8.170 8.479 -0.309 RESID 54 (T): N 103.000 103.000 109.288 -6.288 RESID 54 (T): HA 3.490 3.490 4.471 -0.981 RESID 54 (T): C 173.600 173.600 175.494 -1.894 RESID 54 (T): CA 60.800 60.800 62.993 -2.193 RESID 54 (T): CB 69.700 69.700 68.470 1.230 RESID 54 (T): H 6.990 6.990 7.820 -0.830 RESID 55 (D): N 126.400 126.400 124.380 2.020 RESID 55 (D): HA 4.630 4.630 5.083 -0.453 RESID 55 (D): CA 52.600 52.600 51.616 0.984 RESID 55 (D): CB 42.200 42.200 41.612 0.588 RESID 55 (D): H 6.900 6.900 7.869 -0.969 RESID 56 (P): HA 4.340 4.340 4.350 -0.010 RESID 56 (P): C 178.500 178.500 178.556 -0.056 RESID 56 (P): CA 65.100 65.100 64.897 0.203 RESID 56 (P): CB 32.100 32.100 32.101 -0.001 RESID 57 (E): N 115.700 115.700 118.314 -2.614 RESID 57 (E): C 176.300 176.300 178.349 -2.049 RESID 57 (E): CA 59.600 59.600 59.460 0.140 RESID 57 (E): CB 29.400 29.400 28.747 0.653 RESID 57 (E): H 8.640 8.640 8.655 -0.015 RESID 58 (S): N 115.000 115.000 113.886 1.114 RESID 58 (S): HA 4.260 4.260 4.366 -0.106 RESID 58 (S): C 177.400 177.400 175.964 1.436 RESID 58 (S): CA 62.900 62.900 60.979 1.921 RESID 58 (S): CB 69.300 69.300 63.381 5.919 RESID 58 (S): H 8.180 8.180 7.845 0.335 RESID 60 (A): N 123.000 123.000 124.547 -1.547 RESID 60 (A): HA 4.630 4.630 4.289 0.341 RESID 60 (A): C 180.600 180.600 178.814 1.786 RESID 60 (A): CA 53.600 53.600 54.314 -0.714 RESID 60 (A): CB 19.200 19.200 18.151 1.049 RESID 60 (A): H 8.020 8.020 8.264 -0.244 RESID 61 (Q): N 114.000 114.000 117.492 -3.492 RESID 61 (Q): HA 4.020 4.020 4.096 -0.076 RESID 61 (Q): C 176.900 176.900 177.661 -0.761 RESID 61 (Q): CA 54.900 54.900 57.903 -3.003 RESID 61 (Q): CB 28.500 28.500 28.555 -0.055 RESID 61 (Q): H 7.500 7.500 7.748 -0.248 RESID 62 (I): N 123.900 123.900 118.468 5.432 RESID 62 (I): HA 3.780 3.780 3.847 -0.067 RESID 62 (I): C 176.800 176.800 177.577 -0.777 RESID 62 (I): CA 65.900 65.900 63.988 1.912 RESID 62 (I): CB 37.700 37.700 37.737 -0.037 RESID 62 (I): H 7.240 7.240 7.791 -0.551 RESID 63 (D): N 114.100 114.100 117.436 -3.336 RESID 63 (D): HA 4.810 4.810 4.737 0.073 RESID 63 (D): C 177.500 177.500 176.783 0.717 RESID 63 (D): CA 51.700 51.700 53.889 -2.189 RESID 63 (D): CB 40.300 40.300 43.432 -3.132 RESID 63 (D): H 7.860 7.860 7.752 0.108 RESID 64 (G): N 104.800 104.800 108.710 -3.910 RESID 64 (G): C 173.400 173.400 173.450 -0.050 RESID 64 (G): CA 45.900 45.900 45.386 0.514 RESID 64 (G): H 7.860 7.860 8.191 -0.331 RESID 65 (V): N 117.700 117.700 118.686 -0.986 RESID 65 (V): HA 4.500 4.500 4.382 0.118 RESID 65 (V): C 173.300 173.300 174.347 -1.047 RESID 65 (V): CA 60.100 60.100 61.419 -1.319 RESID 65 (V): CB 36.100 36.100 35.503 0.597 RESID 65 (V): H 7.550 7.550 8.048 -0.498 RESID 66 (V): N 129.500 129.500 126.679 2.821 RESID 66 (V): HA 4.730 4.730 4.584 0.146 RESID 66 (V): C 174.300 174.300 174.810 -0.510 RESID 66 (V): CA 61.500 61.500 61.822 -0.322 RESID 66 (V): CB 31.800 31.800 32.548 -0.748 RESID 66 (V): H 8.540 8.540 8.485 0.055 RESID 67 (S): N 123.500 123.500 124.866 -1.366 RESID 67 (S): HA 5.510 5.510 4.786 0.724 RESID 67 (S): CA 55.700 55.700 57.261 -1.561 RESID 67 (S): CB 66.100 66.100 65.643 0.457 RESID 67 (S): H 9.370 9.370 8.958 0.412 RESID 68 (K): C 177.100 177.100 177.605 -0.505 RESID 69 (D): N 114.800 114.800 116.529 -1.729 RESID 69 (D): HA 4.450 4.450 4.409 0.041 RESID 69 (D): C 178.800 178.800 177.854 0.946 RESID 69 (D): CA 56.900 56.900 56.539 0.361 RESID 69 (D): CB 40.400 40.400 39.713 0.687 RESID 69 (D): H 8.420 8.420 8.569 -0.149 RESID 70 (E): N 120.300 120.300 120.024 0.276 RESID 70 (E): HA 4.150 4.150 4.081 0.069 RESID 70 (E): C 178.000 178.000 178.784 -0.784 RESID 70 (E): CA 59.200 59.200 59.142 0.058 RESID 70 (E): CB 28.600 28.600 28.968 -0.368 RESID 70 (E): H 7.600 7.600 8.338 -0.738 RESID 71 (I): N 119.100 119.100 121.359 -2.259 RESID 71 (I): HA 3.430 3.430 3.506 -0.076 RESID 71 (I): C 177.300 177.300 178.066 -0.766 RESID 71 (I): CA 67.300 67.300 64.938 2.362 RESID 71 (I): CB 37.800 37.800 37.770 0.030 RESID 71 (I): H 8.050 8.050 7.885 0.165 RESID 72 (E): N 116.200 116.200 118.162 -1.962 RESID 72 (E): HA 3.650 3.650 3.955 -0.305 RESID 72 (E): C 178.000 178.000 178.734 -0.734 RESID 72 (E): CA 61.000 61.000 59.046 1.954 RESID 72 (E): CB 30.200 30.200 28.932 1.268 RESID 72 (E): H 8.460 8.460 8.247 0.213 RESID 73 (K): N 118.600 118.600 121.590 -2.990 RESID 73 (K): C 179.000 179.000 178.734 0.266 RESID 73 (K): CA 59.400 59.400 58.883 0.517 RESID 73 (K): CB 32.600 32.600 32.041 0.559 RESID 73 (K): H 8.020 8.020 8.350 -0.330 RESID 74 (F): N 118.500 118.500 117.798 0.702 RESID 74 (F): HA 4.320 4.320 4.282 0.038 RESID 74 (F): C 179.400 179.400 178.351 1.049 RESID 74 (F): CA 61.300 61.300 60.729 0.571 RESID 74 (F): CB 38.300 38.300 38.742 -0.442 RESID 74 (F): H 8.870 8.870 8.318 0.552 RESID 75 (I): N 119.000 119.000 119.774 -0.774 RESID 75 (I): HA 3.770 3.770 3.586 0.184 RESID 75 (I): C 177.900 177.900 178.412 -0.512 RESID 75 (I): CA 66.800 66.800 65.317 1.483 RESID 75 (I): CB 38.500 38.500 37.581 0.919 RESID 75 (I): H 8.570 8.570 8.198 0.372 RESID 76 (A): N 122.200 122.200 121.848 0.352 RESID 76 (A): HA 4.570 4.570 3.994 0.576 RESID 76 (A): C 181.000 181.000 179.336 1.664 RESID 76 (A): CA 54.600 54.600 55.203 -0.603 RESID 76 (A): CB 18.400 18.400 17.908 0.492 RESID 76 (A): H 8.230 8.230 8.374 -0.144 RESID 77 (D): N 117.200 117.200 118.270 -1.070 RESID 77 (D): HA 4.440 4.440 4.439 0.001 RESID 77 (D): C 177.200 177.200 177.262 -0.062 RESID 77 (D): CA 56.700 56.700 56.613 0.087 RESID 77 (D): CB 41.100 41.100 41.149 -0.049 RESID 77 (D): H 7.900 7.900 7.712 0.188 RESID 78 (V): N 118.100 118.100 117.885 0.215 RESID 78 (V): HA 3.970 3.970 4.060 -0.090 RESID 78 (V): C 177.800 177.800 175.405 2.395 RESID 78 (V): CA 64.800 64.800 62.000 2.800 RESID 78 (V): CB 32.700 32.700 29.709 2.991 RESID 78 (V): H 7.730 7.730 7.693 0.037 RESID 79 (T): N 109.800 109.800 112.015 -2.215 RESID 79 (T): HA 4.100 4.100 3.834 0.266 RESID 79 (T): C 175.700 175.700 174.343 1.357 RESID 79 (T): CA 69.400 69.400 63.793 5.607 RESID 79 (T): CB 63.100 63.100 67.707 -4.607 RESID 79 (T): H 8.830 8.830 7.584 1.246 RESID 80 (K): N 115.700 115.700 120.809 -5.109 RESID 80 (K): HA 4.010 4.010 4.366 -0.356 RESID 80 (K): CA 55.700 55.700 57.840 -2.140 RESID 80 (K): CB 28.400 28.400 32.877 -4.477 RESID 80 (K): H 8.440 8.440 7.722 0.718 RESID 81 (D): N 119.600 119.600 117.508 2.092 RESID 81 (D): HA 4.850 4.850 4.270 0.580 RESID 81 (D): C 174.400 174.400 175.179 -0.779 RESID 81 (D): CA 51.200 51.200 56.966 -5.766 RESID 81 (D): CB 44.400 44.400 39.688 4.712 RESID 81 (D): H 8.140 8.140 7.941 0.199 RESID 82 (E): N 120.500 120.500 122.098 -1.598 RESID 82 (E): HA 4.450 4.450 4.776 -0.326 RESID 82 (E): CA 54.200 54.200 53.972 0.228 RESID 82 (E): CB 29.900 29.900 30.700 -0.800 RESID 82 (E): H 8.810 8.810 8.247 0.563 RESID 83 (P): HA 4.650 4.650 4.781 -0.131 RESID 83 (P): C 176.900 176.900 176.148 0.752 RESID 83 (P): CA 62.400 62.400 61.814 0.586 RESID 83 (P): CB 32.600 32.600 32.131 0.469 RESID 84 (T): N 115.300 115.300 118.376 -3.076 RESID 84 (T): HA 4.590 4.590 4.441 0.149 RESID 84 (T): C 175.000 175.000 175.830 -0.830 RESID 84 (T): CA 59.800 59.800 59.730 0.070 RESID 84 (T): CB 71.700 71.700 71.457 0.243 RESID 84 (T): H 9.550 9.550 9.024 0.526 RESID 85 (A): N 124.400 124.400 125.159 -0.759 RESID 85 (A): HA 4.060 4.060 4.058 0.002 RESID 85 (A): C 180.900 180.900 179.525 1.375 RESID 85 (A): CA 55.300 55.300 55.525 -0.225 RESID 85 (A): CB 18.000 18.000 18.559 -0.559 RESID 85 (A): H 8.970 8.970 8.758 0.212 RESID 86 (Q): N 116.500 116.500 117.649 -1.149 RESID 86 (Q): HA 4.120 4.120 4.018 0.102 RESID 86 (Q): CA 58.900 58.900 59.144 -0.244 RESID 86 (Q): CB 28.100 28.100 28.429 -0.329 RESID 86 (Q): H 8.680 8.680 8.345 0.335 RESID 87 (D): N 122.300 122.300 120.770 1.530 RESID 87 (D): HA 4.600 4.600 4.360 0.240 RESID 87 (D): C 178.200 178.200 178.611 -0.411 RESID 87 (D): CA 57.800 57.800 57.841 -0.041 RESID 87 (D): CB 39.700 39.700 40.740 -1.040 RESID 87 (D): H 7.820 7.820 7.759 0.061 RESID 88 (I): N 120.900 120.900 119.745 1.155 RESID 88 (I): HA 3.480 3.480 3.646 -0.166 RESID 88 (I): C 177.800 177.800 177.811 -0.011 RESID 88 (I): CA 65.800 65.800 64.804 0.996 RESID 88 (I): CB 38.300 38.300 37.449 0.851 RESID 88 (I): H 8.160 8.160 8.255 -0.095 RESID 89 (S): N 113.200 113.200 116.074 -2.874 RESID 89 (S): HA 4.240 4.240 3.981 0.259 RESID 89 (S): C 177.200 177.200 176.717 0.483 RESID 89 (S): CA 61.700 61.700 62.240 -0.540 RESID 89 (S): CB 62.700 62.700 63.072 -0.372 RESID 89 (S): H 7.970 7.970 8.090 -0.120 RESID 90 (R): N 123.100 123.100 121.505 1.595 RESID 90 (R): HA 4.110 4.110 3.923 0.187 RESID 90 (R): CA 59.900 59.900 59.732 0.168 RESID 90 (R): CB 31.700 31.700 30.177 1.523 RESID 90 (R): H 8.450 8.450 8.102 0.348 RESID 91 (V): N 119.200 119.200 119.737 -0.537 RESID 91 (V): HA 3.430 3.430 3.626 -0.196 RESID 91 (V): C 177.300 177.300 177.807 -0.507 RESID 91 (V): CA 66.800 66.800 66.879 -0.079 RESID 91 (V): CB 31.700 31.700 31.491 0.209 RESID 91 (V): H 8.140 8.140 8.116 0.024 RESID 92 (A): N 121.100 121.100 121.257 -0.157 RESID 92 (A): HA 3.960 3.960 3.860 0.100 RESID 92 (A): C 179.200 179.200 179.781 -0.581 RESID 92 (A): CA 55.900 55.900 55.401 0.499 RESID 92 (A): CB 18.400 18.400 17.878 0.522 RESID 92 (A): H 9.020 9.020 8.409 0.611 RESID 93 (S): N 112.100 112.100 114.758 -2.658 RESID 93 (S): HA 4.240 4.240 4.131 0.109 RESID 93 (S): C 177.300 177.300 176.928 0.372 RESID 93 (S): CA 62.000 62.000 61.966 0.034 RESID 93 (S): CB 62.700 62.700 62.658 0.042 RESID 93 (S): H 8.730 8.730 8.041 0.689 RESID 94 (R): N 122.500 122.500 121.530 0.970 RESID 94 (R): HA 4.260 4.260 4.095 0.165 RESID 94 (R): C 179.900 179.900 178.908 0.992 RESID 94 (R): CA 57.800 57.800 57.732 0.068 RESID 94 (R): CB 29.200 29.200 29.506 -0.306 RESID 94 (R): H 7.520 7.520 7.964 -0.444 RESID 95 (L): N 121.500 121.500 116.883 4.617 RESID 95 (L): HA 4.240 4.240 4.127 0.113 RESID 95 (L): C 179.000 179.000 178.233 0.767 RESID 95 (L): CA 58.100 58.100 57.806 0.294 RESID 95 (L): CB 41.800 41.800 40.505 1.295 RESID 95 (L): H 8.350 8.350 8.012 0.338 RESID 96 (A): N 121.900 121.900 122.184 -0.284 RESID 96 (A): HA 4.320 4.320 3.705 0.615 RESID 96 (A): C 182.200 182.200 179.591 2.609 RESID 96 (A): CA 55.100 55.100 54.339 0.761 RESID 96 (A): CB 18.000 18.000 18.177 -0.177 RESID 96 (A): H 8.740 8.740 7.955 0.784 RESID 97 (A): N 121.400 121.400 120.122 1.278 RESID 97 (A): HA 4.230 4.230 4.024 0.206 RESID 97 (A): C 179.200 179.200 179.407 -0.207 RESID 97 (A): CA 54.600 54.600 53.854 0.746 RESID 97 (A): CB 18.000 18.000 18.509 -0.509 RESID 97 (A): H 8.190 8.190 8.000 0.190 RESID 98 (G): N 103.500 103.500 105.317 -1.817 RESID 98 (G): C 173.700 173.700 175.040 -1.340 RESID 98 (G): CA 44.800 44.800 45.718 -0.918 RESID 98 (G): H 7.710 7.710 7.813 -0.103 RESID 99 (G): N 107.600 107.600 106.619 0.981 RESID 99 (G): CA 45.200 45.200 45.113 0.087 RESID 99 (G): H 7.710 7.710 7.998 -0.288 RESID 100 (W): N 123.600 123.600 121.669 1.931 RESID 100 (W): CB 52.300 52.300 28.745 23.555 RESID 100 (W): H 7.820 7.820 7.940 -0.120 RESID 101 (P): HA 3.930 3.930 4.771 -0.841 RESID 101 (P): C 175.600 175.600 175.677 -0.077 RESID 101 (P): CA 62.600 62.600 62.319 0.280 RESID 101 (P): CB 34.200 34.200 33.767 0.434 RESID 102 (L): N 122.800 122.800 121.431 1.369 RESID 102 (L): H 8.470 8.470 8.495 -0.025 RESID 103 (A): HA 4.660 4.660 4.303 0.357 RESID 103 (A): C 177.100 177.100 176.175 0.925 RESID 103 (A): CA 51.500 51.500 52.225 -0.725 RESID 103 (A): CB 21.700 21.700 19.546 2.154 RESID 104 (G): N 108.500 108.500 107.974 0.526 RESID 104 (G): C 173.900 173.900 174.786 -0.886 RESID 104 (G): CA 45.900 45.900 45.537 0.363 RESID 104 (G): H 8.700 8.700 8.356 0.344 RESID 105 (V): N 116.700 116.700 116.843 -0.143 RESID 105 (V): HA 4.220 4.220 3.864 0.356 RESID 105 (V): C 174.700 174.700 175.673 -0.973 RESID 105 (V): CA 61.000 61.000 63.827 -2.827 RESID 105 (V): CB 33.100 33.100 31.558 1.542 RESID 105 (V): H 7.660 7.660 7.683 -0.023 RESID 106 (D): N 125.100 125.100 120.703 4.397 RESID 106 (D): HA 4.670 4.670 4.793 -0.123 RESID 106 (D): C 176.500 176.500 175.524 0.976 RESID 106 (D): CA 54.000 54.000 54.469 -0.470 RESID 106 (D): CB 41.300 41.300 40.173 1.127 RESID 106 (D): H 8.600 8.600 8.363 0.237 RESID 107 (S): N 117.400 117.400 118.896 -1.496 RESID 107 (S): HA 4.320 4.320 4.618 -0.298 RESID 107 (S): C 175.400 175.400 175.702 -0.302 RESID 107 (S): CA 59.500 59.500 59.125 0.375 RESID 107 (S): CB 63.200 63.200 64.544 -1.344 RESID 107 (S): H 8.560 8.560 8.292 0.268 RESID 108 (T): N 115.100 115.100 115.067 0.033 RESID 108 (T): HA 4.260 4.260 4.401 -0.141 RESID 108 (T): C 174.800 174.800 173.709 1.091 RESID 108 (T): CA 63.000 63.000 62.901 0.099 RESID 108 (T): CB 69.300 69.300 68.896 0.404 RESID 108 (T): H 8.230 8.230 8.447 -0.217 RESID 109 (A): N 125.000 125.000 123.915 1.085 RESID 109 (A): HA 4.360 4.360 4.479 -0.119 RESID 109 (A): C 177.500 177.500 175.104 2.396 RESID 109 (A): CA 52.500 52.500 51.440 1.060 RESID 109 (A): CB 19.100 19.100 19.016 0.084 RESID 109 (A): H 8.020 8.020 7.999 0.021 RESID 110 (L): N 119.400 119.400 120.115 -0.715 RESID 110 (L): HA 4.350 4.350 4.860 -0.510 RESID 110 (L): C 176.800 176.800 175.804 0.996 RESID 110 (L): CA 55.000 55.000 54.768 0.232 RESID 110 (L): CB 42.000 42.000 42.490 -0.490 RESID 110 (L): H 7.880 7.880 7.879 0.001 RESID 111 (N): N 118.700 118.700 121.786 -3.086 RESID 111 (N): HA 4.730 4.730 4.765 -0.035 RESID 111 (N): C 173.600 173.600 175.869 -2.269 RESID 111 (N): CA 52.900 52.900 53.800 -0.900 RESID 111 (N): CB 39.000 39.000 40.524 -1.524 RESID 111 (N): H 8.230 8.230 9.215 -0.985 N HA C CA CB H RESID 11 (T): 1.535 0.035 -0.214 0.786 0.662 0.317 RESID 12 (L): 0.012 ----- 1.136 0.174 1.095 0.657 RESID 13 (E): -2.746 -0.142 0.000 0.743 -0.962 0.129 RESID 14 (A): -0.612 ----- ----- 0.905 -1.377 -0.075 RESID 15 (Q): -1.053 -0.035 0.996 0.420 -0.469 -0.118 RESID 16 (T): 0.746 ----- 0.644 1.256 -0.027 -0.079 RESID 17 (Q): 1.123 ----- 0.936 -0.487 0.008 -0.133 RESID 18 (G): 1.642 ----- ----- -0.067 ----- -0.055 RESID 19 (P): ----- -0.068 -0.045 0.756 0.640 ----- RESID 20 (G): -5.212 ----- 0.026 -0.129 ----- 0.085 RESID 21 (S): -2.288 -0.372 2.032 1.703 -0.164 0.139 RESID 22 (P): ----- -0.087 1.522 0.135 1.900 ----- RESID 23 (E): -0.575 -0.195 0.085 1.114 -0.840 0.490 RESID 24 (G): -4.257 ----- -0.124 -0.623 ----- -0.453 RESID 25 (V): 4.934 -0.075 ----- 1.185 -0.693 0.605 RESID 27 (P): ----- 0.145 1.372 0.209 1.095 ----- RESID 28 (T): -1.865 -0.261 -0.473 1.444 -1.825 0.310 RESID 29 (D): 0.367 0.169 ----- 0.071 -0.005 -0.189 RESID 30 (R): -0.672 -0.079 0.161 0.430 1.808 0.393 RESID 31 (F): -5.992 ----- ----- ----- 0.327 0.160 RESID 32 (P): ----- 0.103 1.332 -0.688 -0.209 ----- RESID 33 (L): 0.017 -0.202 ----- 2.061 -1.554 0.605 RESID 34 (L): 0.547 -0.105 -0.539 0.121 -0.047 -0.338 RESID 35 (A): 0.768 -0.179 0.431 1.081 0.814 0.251 RESID 36 (L): -1.845 0.025 ----- -0.403 -0.419 0.126 RESID 37 (L): 1.571 0.126 0.259 -0.174 2.991 0.388 RESID 38 (R): -3.332 -0.187 0.316 0.289 -0.226 -0.158 RESID 39 (R): 4.780 -0.274 0.051 1.191 0.272 0.254 RESID 40 (T): 0.304 0.282 1.776 -1.145 1.411 0.553 RESID 41 (L): 0.406 -0.350 3.483 0.865 -0.296 1.047 RESID 42 (T): -4.166 0.284 -0.100 -1.113 -0.509 0.071 RESID 43 (E): -2.991 0.027 0.698 -0.252 -0.855 0.022 RESID 44 (E): -0.483 0.055 0.482 0.774 -0.238 0.961 RESID 45 (Q): 0.440 -0.131 -0.288 -0.222 0.222 0.068 RESID 46 (V): 0.032 -0.251 -0.834 0.584 0.178 0.384 RESID 47 (Q): -2.083 -0.139 -0.027 0.263 -0.446 -1.011 RESID 48 (E): 0.344 0.015 -0.404 -0.259 0.449 -0.200 RESID 49 (V): 0.030 -0.242 ----- 0.631 0.211 0.179 RESID 50 (V): 1.874 -0.620 1.018 1.232 0.809 0.230 RESID 51 (A): -0.730 -0.254 0.899 0.276 -0.746 0.167 RESID 52 (K): -1.809 -0.166 1.354 1.026 -0.365 0.150 RESID 53 (L): -1.345 -0.593 -0.898 -0.673 3.031 -0.309 RESID 54 (T): -6.288 -0.981 -1.894 -2.193 1.230 -0.830 RESID 55 (D): 2.020 -0.453 ----- 0.984 0.588 -0.969 RESID 56 (P): ----- -0.010 -0.056 0.203 -0.001 ----- RESID 57 (E): -2.614 ----- -2.049 0.140 0.653 -0.015 RESID 58 (S): 1.114 -0.106 1.436 1.921 5.919 0.335 RESID 60 (A): -1.547 0.341 1.786 -0.714 1.049 -0.244 RESID 61 (Q): -3.492 -0.076 -0.761 -3.003 -0.055 -0.248 RESID 62 (I): 5.432 -0.067 -0.777 1.912 -0.037 -0.551 RESID 63 (D): -3.336 0.073 0.717 -2.189 -3.132 0.108 RESID 64 (G): -3.910 ----- -0.050 0.514 ----- -0.331 RESID 65 (V): -0.986 0.118 -1.047 -1.319 0.597 -0.498 RESID 66 (V): 2.821 0.146 -0.510 -0.322 -0.748 0.055 RESID 67 (S): -1.366 0.724 ----- -1.561 0.457 0.412 RESID 68 (K): ----- ----- -0.505 ----- ----- ----- RESID 69 (D): -1.729 0.041 0.946 0.361 0.687 -0.149 RESID 70 (E): 0.276 0.069 -0.784 0.058 -0.368 -0.738 RESID 71 (I): -2.259 -0.076 -0.766 2.362 0.030 0.165 RESID 72 (E): -1.962 -0.305 -0.734 1.954 1.268 0.213 RESID 73 (K): -2.990 ----- 0.266 0.517 0.559 -0.330 RESID 74 (F): 0.702 0.038 1.049 0.571 -0.442 0.552 RESID 75 (I): -0.774 0.184 -0.512 1.483 0.919 0.372 RESID 76 (A): 0.352 0.576 1.664 -0.603 0.492 -0.144 RESID 77 (D): -1.070 0.001 -0.062 0.087 -0.049 0.188 RESID 78 (V): 0.215 -0.090 2.395 2.800 2.991 0.037 RESID 79 (T): -2.215 0.266 1.357 5.607 -4.607 1.246 RESID 80 (K): -5.109 -0.356 ----- -2.140 -4.477 0.718 RESID 81 (D): 2.092 0.580 -0.779 -5.766 4.712 0.199 RESID 82 (E): -1.598 -0.326 ----- 0.228 -0.800 0.563 RESID 83 (P): ----- -0.131 0.752 0.586 0.469 ----- RESID 84 (T): -3.076 0.149 -0.830 0.070 0.243 0.526 RESID 85 (A): -0.759 0.002 1.375 -0.225 -0.559 0.212 RESID 86 (Q): -1.149 0.102 ----- -0.244 -0.329 0.335 RESID 87 (D): 1.530 0.240 -0.411 -0.041 -1.040 0.061 RESID 88 (I): 1.155 -0.166 -0.011 0.996 0.851 -0.095 RESID 89 (S): -2.874 0.259 0.483 -0.540 -0.372 -0.120 RESID 90 (R): 1.595 0.187 ----- 0.168 1.523 0.348 RESID 91 (V): -0.537 -0.196 -0.507 -0.079 0.209 0.024 RESID 92 (A): -0.157 0.100 -0.581 0.499 0.522 0.611 RESID 93 (S): -2.658 0.109 0.372 0.034 0.042 0.689 RESID 94 (R): 0.970 0.165 0.992 0.068 -0.306 -0.444 RESID 95 (L): 4.617 0.113 0.767 0.294 1.295 0.338 RESID 96 (A): -0.284 0.615 2.609 0.761 -0.177 0.784 RESID 97 (A): 1.278 0.206 -0.207 0.746 -0.509 0.190 RESID 98 (G): -1.817 ----- -1.340 -0.918 ----- -0.103 RESID 99 (G): 0.981 ----- ----- 0.087 ----- -0.288 RESID 100 (W): 1.931 ----- ----- ----- 23.555 -0.120 RESID 101 (P): ----- -0.841 -0.077 0.280 0.434 ----- RESID 102 (L): 1.369 ----- ----- ----- ----- -0.025 RESID 103 (A): ----- 0.357 0.925 -0.725 2.154 ----- RESID 104 (G): 0.526 ----- -0.886 0.363 ----- 0.344 RESID 105 (V): -0.143 0.356 -0.973 -2.827 1.542 -0.023 RESID 106 (D): 4.397 -0.123 0.976 -0.470 1.127 0.237 RESID 107 (S): -1.496 -0.298 -0.302 0.375 -1.344 0.268 RESID 108 (T): 0.033 -0.141 1.091 0.099 0.404 -0.217 RESID 109 (A): 1.085 -0.119 2.396 1.060 0.084 0.021 RESID 110 (L): -0.715 -0.510 0.996 0.232 -0.490 0.001 RESID 111 (N): -3.086 -0.035 -2.269 -0.900 -1.524 -0.985 DATA CS_STAT_INFO N RMS: 2.373 ppm Count: 90 Average Difference: 0.534 +/- 2.325 ppm DATA CS_STAT_INFO HA RMS: 0.297 ppm Count: 98 Average Difference: 0.018 +/- 0.298 ppm DATA CS_STAT_INFO C RMS: 1.091 ppm Count: 83 Average Difference: -0.270 +/- 1.063 ppm DATA CS_STAT_INFO CA RMS: 1.313 ppm Count: 96 Average Difference: -0.179 +/- 1.308 ppm DATA CS_STAT_INFO CB RMS: 2.879 ppm Count: 90 Average Difference: -0.454 +/- 2.859 ppm DATA CS_STAT_INFO HN RMS: 0.426 ppm Count: 91 Average Difference: -0.093 +/- 0.418 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 10 (G): C 174.100 174.100 173.557 0.543 RESID 10 (G): CA 45.300 45.300 45.477 -0.177 RESID 10 (G): H 8.500 8.500 8.610 -0.110 RESID 11 (T): N 113.700 113.700 115.518 -1.818 RESID 11 (T): HA 4.350 4.350 4.463 -0.113 RESID 11 (T): C 174.700 174.700 173.607 1.093 RESID 11 (T): CA 62.000 62.000 62.140 -0.140 RESID 11 (T): CB 69.800 69.800 70.525 -0.725 RESID 11 (T): H 8.100 8.100 8.230 -0.130 RESID 12 (L): N 124.100 124.100 125.467 -1.367 RESID 12 (L): C 177.600 177.600 175.954 1.646 RESID 12 (L): CA 55.400 55.400 53.988 1.412 RESID 12 (L): CB 42.000 42.000 44.167 -2.167 RESID 12 (L): H 8.380 8.380 8.266 0.114 RESID 13 (E): N 121.500 121.500 123.431 -1.931 RESID 13 (E): HA 4.220 4.220 4.516 -0.296 RESID 13 (E): C 176.300 176.300 175.169 1.131 RESID 13 (E): CA 56.900 56.900 55.556 1.344 RESID 13 (E): CB 29.600 29.600 31.175 -1.575 RESID 13 (E): H 8.440 8.440 8.492 -0.052 RESID 14 (A): N 124.300 124.300 125.452 -1.152 RESID 14 (A): CA 52.600 52.600 51.420 1.179 RESID 14 (A): CB 19.000 19.000 19.039 -0.039 RESID 14 (A): H 8.280 8.280 8.229 0.051 RESID 15 (Q): N 118.700 118.700 123.457 -4.757 RESID 15 (Q): HA 4.400 4.400 4.295 0.105 RESID 15 (Q): C 176.300 176.300 175.822 0.478 RESID 15 (Q): CA 55.800 55.800 55.434 0.366 RESID 15 (Q): CB 29.300 29.300 28.587 0.713 RESID 15 (Q): H 8.360 8.360 8.481 -0.121 RESID 16 (T): N 114.800 114.800 122.393 -7.593 RESID 16 (T): C 174.400 174.400 174.378 0.022 RESID 16 (T): CA 62.000 62.000 62.971 -0.972 RESID 16 (T): CB 69.700 69.700 69.225 0.475 RESID 16 (T): H 8.200 8.200 8.393 -0.193 RESID 17 (Q): N 122.200 122.200 127.222 -5.022 RESID 17 (Q): C 175.900 175.900 176.100 -0.200 RESID 17 (Q): CA 55.500 55.500 54.999 0.501 RESID 17 (Q): CB 29.600 29.600 29.228 0.372 RESID 17 (Q): H 8.430 8.430 8.586 -0.156 RESID 18 (G): N 110.100 110.100 107.041 3.059 RESID 18 (G): CA 44.500 44.500 43.047 1.454 RESID 18 (G): H 8.360 8.360 8.389 -0.029 RESID 19 (P): HA 4.460 4.460 4.480 -0.020 RESID 19 (P): C 177.700 177.700 176.269 1.431 RESID 19 (P): CA 63.600 63.600 62.822 0.778 RESID 19 (P): CB 31.900 31.900 31.773 0.127 RESID 20 (G): N 109.600 109.600 108.688 0.912 RESID 20 (G): C 174.100 174.100 173.645 0.455 RESID 20 (G): CA 45.200 45.200 45.103 0.097 RESID 20 (G): H 8.630 8.630 7.864 0.766 RESID 21 (S): N 115.300 115.300 115.606 -0.306 RESID 21 (S): HA 4.460 4.460 4.184 0.276 RESID 21 (S): C 174.100 174.100 172.799 1.301 RESID 21 (S): CA 58.300 58.300 58.128 0.172 RESID 21 (S): CB 63.900 63.900 62.205 1.695 RESID 21 (S): H 8.150 8.150 8.166 -0.016 RESID 22 (P): HA 4.440 4.440 4.377 0.063 RESID 22 (P): C 176.800 176.800 175.770 1.030 RESID 22 (P): CA 63.100 63.100 63.340 -0.240 RESID 22 (P): CB 32.100 32.100 31.166 0.934 RESID 23 (E): N 120.900 120.900 123.301 -2.401 RESID 23 (E): HA 4.280 4.280 4.440 -0.160 RESID 23 (E): C 177.000 177.000 177.059 -0.059 RESID 23 (E): CA 56.600 56.600 56.131 0.469 RESID 23 (E): CB 30.400 30.400 31.331 -0.931 RESID 23 (E): H 8.630 8.630 8.238 0.392 RESID 24 (G): N 109.800 109.800 111.636 -1.836 RESID 24 (G): C 173.600 173.600 173.653 -0.053 RESID 24 (G): CA 45.100 45.100 45.673 -0.573 RESID 24 (G): H 8.450 8.450 8.974 -0.524 RESID 25 (V): N 120.600 120.600 116.260 4.340 RESID 25 (V): HA 4.460 4.460 4.580 -0.120 RESID 25 (V): CA 59.700 59.700 58.033 1.667 RESID 25 (V): CB 32.600 32.600 33.969 -1.369 RESID 25 (V): H 7.990 7.990 7.408 0.582 RESID 27 (P): HA 4.520 4.520 4.373 0.147 RESID 27 (P): C 177.200 177.200 176.238 0.962 RESID 27 (P): CA 63.100 63.100 63.339 -0.239 RESID 27 (P): CB 32.000 32.000 31.465 0.535 RESID 28 (T): N 113.000 113.000 116.597 -3.597 RESID 28 (T): HA 4.270 4.270 4.308 -0.038 RESID 28 (T): C 174.400 174.400 175.179 -0.779 RESID 28 (T): CA 62.000 62.000 61.737 0.263 RESID 28 (T): CB 69.700 69.700 69.962 -0.262 RESID 28 (T): H 8.160 8.160 8.132 0.028 RESID 29 (D): N 122.100 122.100 124.238 -2.138 RESID 29 (D): HA 4.580 4.580 4.482 0.098 RESID 29 (D): CA 54.300 54.300 55.012 -0.712 RESID 29 (D): CB 40.900 40.900 41.317 -0.417 RESID 29 (D): H 8.290 8.290 8.698 -0.408 RESID 30 (R): N 120.300 120.300 118.485 1.815 RESID 30 (R): HA 4.190 4.190 4.362 -0.172 RESID 30 (R): C 175.600 175.600 175.226 0.374 RESID 30 (R): CA 56.200 56.200 55.028 1.172 RESID 30 (R): CB 30.800 30.800 31.863 -1.063 RESID 30 (R): H 8.070 8.070 7.666 0.404 RESID 31 (F): N 120.500 120.500 119.533 0.967 RESID 31 (F): CB 38.800 38.800 38.275 0.525 RESID 31 (F): H 8.240 8.240 8.492 -0.252 RESID 32 (P): HA 4.440 4.440 4.253 0.187 RESID 32 (P): C 177.200 177.200 176.419 0.781 RESID 32 (P): CA 63.400 63.400 64.191 -0.791 RESID 32 (P): CB 31.700 31.700 32.092 -0.392 RESID 33 (L): N 121.000 121.000 119.241 1.759 RESID 33 (L): HA 4.330 4.330 4.418 -0.088 RESID 33 (L): CA 55.600 55.600 54.454 1.146 RESID 33 (L): CB 42.100 42.100 42.398 -0.298 RESID 33 (L): H 8.290 8.290 7.656 0.634 RESID 34 (L): N 122.100 122.100 119.135 2.965 RESID 34 (L): HA 4.310 4.310 4.771 -0.461 RESID 34 (L): C 177.300 177.300 176.396 0.904 RESID 34 (L): CA 55.200 55.200 54.912 0.288 RESID 34 (L): CB 41.900 41.900 42.707 -0.807 RESID 34 (L): H 8.110 8.110 8.379 -0.269 RESID 35 (A): N 123.400 123.400 122.218 1.182 RESID 35 (A): HA 4.280 4.280 4.533 -0.253 RESID 35 (A): C 177.600 177.600 176.423 1.177 RESID 35 (A): CA 52.700 52.700 51.815 0.886 RESID 35 (A): CB 18.800 18.800 20.456 -1.656 RESID 35 (A): H 8.140 8.140 7.741 0.399 RESID 36 (L): N 120.000 120.000 122.178 -2.178 RESID 36 (L): HA 4.260 4.260 4.414 -0.154 RESID 36 (L): CA 55.500 55.500 56.103 -0.603 RESID 36 (L): CB 42.000 42.000 41.901 0.099 RESID 36 (L): H 7.990 7.990 8.468 -0.478 RESID 37 (L): N 122.700 122.700 121.062 1.638 RESID 37 (L): HA 4.380 4.380 4.210 0.170 RESID 37 (L): C 177.100 177.100 176.846 0.254 RESID 37 (L): CA 55.000 55.000 55.443 -0.443 RESID 37 (L): CB 42.100 42.100 41.030 1.070 RESID 37 (L): H 8.190 8.190 8.037 0.153 RESID 38 (R): N 121.600 121.600 124.833 -3.233 RESID 38 (R): HA 4.470 4.470 4.721 -0.251 RESID 38 (R): C 176.200 176.200 175.267 0.933 RESID 38 (R): CA 55.100 55.100 54.166 0.934 RESID 38 (R): CB 31.200 31.200 32.445 -1.245 RESID 38 (R): H 8.040 8.040 8.107 -0.067 RESID 39 (R): N 123.600 123.600 119.370 4.230 RESID 39 (R): HA 4.370 4.370 4.437 -0.067 RESID 39 (R): C 175.500 175.500 176.047 -0.547 RESID 39 (R): CA 56.700 56.700 58.092 -1.392 RESID 39 (R): CB 31.200 31.200 30.960 0.239 RESID 39 (R): H 8.840 8.840 8.503 0.337 RESID 40 (T): N 113.900 113.900 112.172 1.728 RESID 40 (T): HA 4.770 4.770 4.328 0.442 RESID 40 (T): C 175.300 175.300 174.075 1.225 RESID 40 (T): CA 59.500 59.500 61.934 -2.434 RESID 40 (T): CB 71.700 71.700 69.520 2.180 RESID 40 (T): H 8.150 8.150 7.591 0.559 RESID 41 (L): N 123.100 123.100 127.184 -4.084 RESID 41 (L): HA 4.470 4.470 4.622 -0.152 RESID 41 (L): C 179.700 179.700 176.785 2.915 RESID 41 (L): CA 54.900 54.900 54.029 0.871 RESID 41 (L): CB 43.000 43.000 41.592 1.408 RESID 41 (L): H 9.480 9.480 8.792 0.688 RESID 42 (T): N 115.100 115.100 120.067 -4.967 RESID 42 (T): HA 4.580 4.580 4.188 0.392 RESID 42 (T): C 175.400 175.400 175.610 -0.210 RESID 42 (T): CA 60.900 60.900 61.529 -0.629 RESID 42 (T): CB 70.600 70.600 70.604 -0.004 RESID 42 (T): H 8.790 8.790 8.247 0.543 RESID 43 (E): N 121.400 121.400 121.871 -0.471 RESID 43 (E): HA 4.020 4.020 4.005 0.015 RESID 43 (E): C 179.100 179.100 178.239 0.861 RESID 43 (E): CA 59.700 59.700 59.984 -0.284 RESID 43 (E): CB 28.900 28.900 29.552 -0.652 RESID 43 (E): H 9.020 9.020 8.998 0.022 RESID 44 (E): N 118.300 118.300 118.292 0.008 RESID 44 (E): HA 4.020 4.020 4.024 -0.004 RESID 44 (E): C 179.700 179.700 179.005 0.695 RESID 44 (E): CA 60.200 60.200 60.076 0.124 RESID 44 (E): CB 29.000 29.000 29.007 -0.007 RESID 44 (E): H 8.810 8.810 8.146 0.664 RESID 45 (Q): N 119.300 119.300 118.539 0.761 RESID 45 (Q): HA 4.220 4.220 4.310 -0.090 RESID 45 (Q): C 178.500 178.500 178.874 -0.374 RESID 45 (Q): CA 58.300 58.300 58.628 -0.328 RESID 45 (Q): CB 29.200 29.200 28.014 1.186 RESID 45 (Q): H 7.800 7.800 7.757 0.043 RESID 46 (V): N 121.000 121.000 120.914 0.086 RESID 46 (V): HA 3.400 3.400 3.614 -0.214 RESID 46 (V): C 177.500 177.500 177.889 -0.389 RESID 46 (V): CA 67.600 67.600 67.150 0.450 RESID 46 (V): CB 31.300 31.300 31.586 -0.286 RESID 46 (V): H 8.420 8.420 8.523 -0.103 RESID 47 (Q): N 115.900 115.900 117.918 -2.018 RESID 47 (Q): HA 3.890 3.890 3.981 -0.091 RESID 47 (Q): C 178.500 178.500 178.150 0.350 RESID 47 (Q): CA 58.800 58.800 58.801 -0.001 RESID 47 (Q): CB 27.700 27.700 28.184 -0.484 RESID 47 (Q): H 7.470 7.470 8.304 -0.834 RESID 48 (E): N 121.400 121.400 121.502 -0.102 RESID 48 (E): HA 4.120 4.120 4.081 0.039 RESID 48 (E): C 178.500 178.500 178.799 -0.299 RESID 48 (E): CA 59.300 59.300 59.305 -0.005 RESID 48 (E): CB 29.800 29.800 29.404 0.396 RESID 48 (E): H 7.940 7.940 8.250 -0.310 RESID 49 (V): N 120.300 120.300 121.423 -1.123 RESID 49 (V): HA 3.590 3.590 3.728 -0.138 RESID 49 (V): CA 67.200 67.200 67.370 -0.170 RESID 49 (V): CB 31.500 31.500 31.733 -0.233 RESID 49 (V): H 8.580 8.580 8.084 0.496 RESID 50 (V): N 118.700 118.700 118.904 -0.204 RESID 50 (V): HA 3.220 3.220 3.493 -0.273 RESID 50 (V): C 178.600 178.600 177.735 0.865 RESID 50 (V): CA 67.500 67.500 66.611 0.889 RESID 50 (V): CB 31.400 31.400 31.030 0.370 RESID 50 (V): H 8.350 8.350 8.124 0.226 RESID 51 (A): N 123.200 123.200 122.637 0.563 RESID 51 (A): HA 3.830 3.830 4.083 -0.253 RESID 51 (A): C 180.100 180.100 179.235 0.865 RESID 51 (A): CA 55.300 55.300 55.151 0.149 RESID 51 (A): CB 17.700 17.700 18.244 -0.544 RESID 51 (A): H 8.320 8.320 8.013 0.307 RESID 52 (K): N 117.200 117.200 116.632 0.568 RESID 52 (K): HA 4.120 4.120 4.578 -0.458 RESID 52 (K): C 180.200 180.200 179.464 0.736 RESID 52 (K): CA 59.200 59.200 57.775 1.425 RESID 52 (K): CB 32.700 32.700 33.053 -0.353 RESID 52 (K): H 8.170 8.170 7.964 0.206 RESID 53 (L): N 118.600 118.600 122.332 -3.732 RESID 53 (L): HA 3.390 3.390 3.546 -0.156 RESID 53 (L): C 176.300 176.300 178.301 -2.001 RESID 53 (L): CA 56.300 56.300 57.406 -1.106 RESID 53 (L): CB 44.300 44.300 41.040 3.260 RESID 53 (L): H 8.170 8.170 8.472 -0.302 RESID 54 (T): N 103.000 103.000 112.117 -9.117 RESID 54 (T): HA 3.490 3.490 4.729 -1.239 RESID 54 (T): C 173.600 173.600 174.239 -0.639 RESID 54 (T): CA 60.800 60.800 62.561 -1.761 RESID 54 (T): CB 69.700 69.700 69.184 0.515 RESID 54 (T): H 6.990 6.990 7.916 -0.926 RESID 55 (D): N 126.400 126.400 123.632 2.768 RESID 55 (D): HA 4.630 4.630 4.986 -0.356 RESID 55 (D): CA 52.600 52.600 51.550 1.050 RESID 55 (D): CB 42.200 42.200 41.562 0.638 RESID 55 (D): H 6.900 6.900 7.719 -0.819 RESID 56 (P): HA 4.340 4.340 4.207 0.133 RESID 56 (P): C 178.500 178.500 178.671 -0.171 RESID 56 (P): CA 65.100 65.100 65.066 0.034 RESID 56 (P): CB 32.100 32.100 32.135 -0.035 RESID 57 (E): N 115.700 115.700 118.272 -2.572 RESID 57 (E): C 176.300 176.300 178.568 -2.268 RESID 57 (E): CA 59.600 59.600 59.050 0.550 RESID 57 (E): CB 29.400 29.400 29.523 -0.123 RESID 57 (E): H 8.640 8.640 8.777 -0.137 RESID 58 (S): N 115.000 115.000 116.222 -1.222 RESID 58 (S): HA 4.260 4.260 4.232 0.028 RESID 58 (S): C 177.400 177.400 176.862 0.538 RESID 58 (S): CA 62.900 62.900 61.575 1.325 RESID 58 (S): CB 69.300 69.300 63.377 5.923 RESID 58 (S): H 8.180 8.180 7.934 0.246 RESID 60 (A): N 123.000 123.000 122.568 0.432 RESID 60 (A): HA 4.630 4.630 4.078 0.552 RESID 60 (A): C 180.600 180.600 178.785 1.815 RESID 60 (A): CA 53.600 53.600 55.014 -1.414 RESID 60 (A): CB 19.200 19.200 18.346 0.854 RESID 60 (A): H 8.020 8.020 7.856 0.164 RESID 61 (Q): N 114.000 114.000 117.176 -3.176 RESID 61 (Q): HA 4.020 4.020 4.233 -0.213 RESID 61 (Q): C 176.900 176.900 177.783 -0.883 RESID 61 (Q): CA 54.900 54.900 57.322 -2.422 RESID 61 (Q): CB 28.500 28.500 29.200 -0.700 RESID 61 (Q): H 7.500 7.500 7.574 -0.074 RESID 62 (I): N 123.900 123.900 120.854 3.046 RESID 62 (I): HA 3.780 3.780 3.787 -0.007 RESID 62 (I): C 176.800 176.800 177.614 -0.814 RESID 62 (I): CA 65.900 65.900 64.193 1.707 RESID 62 (I): CB 37.700 37.700 38.548 -0.848 RESID 62 (I): H 7.240 7.240 7.744 -0.504 RESID 63 (D): N 114.100 114.100 117.714 -3.614 RESID 63 (D): HA 4.810 4.810 4.725 0.085 RESID 63 (D): C 177.500 177.500 177.289 0.211 RESID 63 (D): CA 51.700 51.700 53.923 -2.223 RESID 63 (D): CB 40.300 40.300 42.380 -2.080 RESID 63 (D): H 7.860 7.860 7.994 -0.134 RESID 64 (G): N 104.800 104.800 106.660 -1.860 RESID 64 (G): C 173.400 173.400 173.934 -0.534 RESID 64 (G): CA 45.900 45.900 45.969 -0.069 RESID 64 (G): H 7.860 7.860 8.071 -0.211 RESID 65 (V): N 117.700 117.700 117.886 -0.186 RESID 65 (V): HA 4.500 4.500 4.320 0.180 RESID 65 (V): C 173.300 173.300 174.564 -1.264 RESID 65 (V): CA 60.100 60.100 61.325 -1.226 RESID 65 (V): CB 36.100 36.100 35.919 0.180 RESID 65 (V): H 7.550 7.550 7.298 0.252 RESID 66 (V): N 129.500 129.500 126.123 3.377 RESID 66 (V): HA 4.730 4.730 4.534 0.196 RESID 66 (V): C 174.300 174.300 174.567 -0.267 RESID 66 (V): CA 61.500 61.500 61.253 0.247 RESID 66 (V): CB 31.800 31.800 31.453 0.347 RESID 66 (V): H 8.540 8.540 8.524 0.016 RESID 67 (S): N 123.500 123.500 123.506 -0.006 RESID 67 (S): HA 5.510 5.510 4.812 0.698 RESID 67 (S): CA 55.700 55.700 57.103 -1.403 RESID 67 (S): CB 66.100 66.100 65.717 0.383 RESID 67 (S): H 9.370 9.370 8.117 1.253 RESID 68 (K): C 177.100 177.100 177.426 -0.326 RESID 69 (D): N 114.800 114.800 116.059 -1.259 RESID 69 (D): HA 4.450 4.450 4.425 0.025 RESID 69 (D): C 178.800 178.800 177.766 1.034 RESID 69 (D): CA 56.900 56.900 56.352 0.548 RESID 69 (D): CB 40.400 40.400 39.740 0.660 RESID 69 (D): H 8.420 8.420 8.528 -0.108 RESID 70 (E): N 120.300 120.300 119.746 0.554 RESID 70 (E): HA 4.150 4.150 4.112 0.038 RESID 70 (E): C 178.000 178.000 178.729 -0.729 RESID 70 (E): CA 59.200 59.200 59.158 0.042 RESID 70 (E): CB 28.600 28.600 29.183 -0.583 RESID 70 (E): H 7.600 7.600 8.413 -0.813 RESID 71 (I): N 119.100 119.100 120.999 -1.899 RESID 71 (I): HA 3.430 3.430 3.479 -0.049 RESID 71 (I): C 177.300 177.300 178.029 -0.729 RESID 71 (I): CA 67.300 67.300 65.496 1.804 RESID 71 (I): CB 37.800 37.800 37.732 0.068 RESID 71 (I): H 8.050 8.050 7.336 0.714 RESID 72 (E): N 116.200 116.200 119.266 -3.066 RESID 72 (E): HA 3.650 3.650 3.909 -0.259 RESID 72 (E): C 178.000 178.000 179.105 -1.105 RESID 72 (E): CA 61.000 61.000 59.777 1.223 RESID 72 (E): CB 30.200 30.200 29.154 1.046 RESID 72 (E): H 8.460 8.460 7.994 0.466 RESID 73 (K): N 118.600 118.600 119.314 -0.714 RESID 73 (K): C 179.000 179.000 179.032 -0.032 RESID 73 (K): CA 59.400 59.400 59.296 0.104 RESID 73 (K): CB 32.600 32.600 32.428 0.172 RESID 73 (K): H 8.020 8.020 7.477 0.543 RESID 74 (F): N 118.500 118.500 119.970 -1.470 RESID 74 (F): HA 4.320 4.320 4.194 0.126 RESID 74 (F): C 179.400 179.400 177.884 1.516 RESID 74 (F): CA 61.300 61.300 61.899 -0.599 RESID 74 (F): CB 38.300 38.300 38.917 -0.617 RESID 74 (F): H 8.870 8.870 8.559 0.311 RESID 75 (I): N 119.000 119.000 119.090 -0.090 RESID 75 (I): HA 3.770 3.770 3.585 0.185 RESID 75 (I): C 177.900 177.900 178.315 -0.415 RESID 75 (I): CA 66.800 66.800 65.275 1.525 RESID 75 (I): CB 38.500 38.500 37.678 0.821 RESID 75 (I): H 8.570 8.570 8.308 0.262 RESID 76 (A): N 122.200 122.200 121.584 0.616 RESID 76 (A): HA 4.570 4.570 3.932 0.638 RESID 76 (A): C 181.000 181.000 179.210 1.790 RESID 76 (A): CA 54.600 54.600 54.762 -0.162 RESID 76 (A): CB 18.400 18.400 17.943 0.457 RESID 76 (A): H 8.230 8.230 8.182 0.048 RESID 77 (D): N 117.200 117.200 118.712 -1.512 RESID 77 (D): HA 4.440 4.440 4.404 0.036 RESID 77 (D): C 177.200 177.200 177.617 -0.417 RESID 77 (D): CA 56.700 56.700 56.437 0.263 RESID 77 (D): CB 41.100 41.100 41.151 -0.051 RESID 77 (D): H 7.900 7.900 7.764 0.136 RESID 78 (V): N 118.100 118.100 118.888 -0.788 RESID 78 (V): HA 3.970 3.970 4.149 -0.179 RESID 78 (V): C 177.800 177.800 174.812 2.988 RESID 78 (V): CA 64.800 64.800 62.149 2.651 RESID 78 (V): CB 32.700 32.700 30.414 2.286 RESID 78 (V): H 7.730 7.730 7.618 0.112 RESID 79 (T): N 109.800 109.800 110.752 -0.952 RESID 79 (T): HA 4.100 4.100 3.973 0.127 RESID 79 (T): C 175.700 175.700 175.058 0.642 RESID 79 (T): CA 69.400 69.400 64.055 5.345 RESID 79 (T): CB 63.100 63.100 68.006 -4.906 RESID 79 (T): H 8.830 8.830 7.464 1.366 RESID 80 (K): N 115.700 115.700 120.896 -5.196 RESID 80 (K): HA 4.010 4.010 4.384 -0.374 RESID 80 (K): CA 55.700 55.700 57.389 -1.689 RESID 80 (K): CB 28.400 28.400 32.780 -4.380 RESID 80 (K): H 8.440 8.440 7.847 0.593 RESID 81 (D): N 119.600 119.600 117.763 1.837 RESID 81 (D): HA 4.850 4.850 4.245 0.605 RESID 81 (D): C 174.400 174.400 175.176 -0.776 RESID 81 (D): CA 51.200 51.200 57.087 -5.887 RESID 81 (D): CB 44.400 44.400 39.751 4.649 RESID 81 (D): H 8.140 8.140 7.926 0.214 RESID 82 (E): N 120.500 120.500 121.027 -0.527 RESID 82 (E): HA 4.450 4.450 4.710 -0.260 RESID 82 (E): CA 54.200 54.200 53.128 1.072 RESID 82 (E): CB 29.900 29.900 30.742 -0.842 RESID 82 (E): H 8.810 8.810 8.207 0.603 RESID 83 (P): HA 4.650 4.650 4.694 -0.044 RESID 83 (P): C 176.900 176.900 176.367 0.533 RESID 83 (P): CA 62.400 62.400 62.587 -0.187 RESID 83 (P): CB 32.600 32.600 32.292 0.308 RESID 84 (T): N 115.300 115.300 117.651 -2.351 RESID 84 (T): HA 4.590 4.590 4.488 0.102 RESID 84 (T): C 175.000 175.000 176.050 -1.050 RESID 84 (T): CA 59.800 59.800 59.455 0.345 RESID 84 (T): CB 71.700 71.700 70.882 0.818 RESID 84 (T): H 9.550 9.550 8.296 1.254 RESID 85 (A): N 124.400 124.400 124.710 -0.310 RESID 85 (A): HA 4.060 4.060 4.057 0.003 RESID 85 (A): C 180.900 180.900 179.435 1.465 RESID 85 (A): CA 55.300 55.300 55.308 -0.008 RESID 85 (A): CB 18.000 18.000 18.544 -0.544 RESID 85 (A): H 8.970 8.970 8.852 0.118 RESID 86 (Q): N 116.500 116.500 118.156 -1.656 RESID 86 (Q): HA 4.120 4.120 4.002 0.118 RESID 86 (Q): CA 58.900 58.900 58.801 0.099 RESID 86 (Q): CB 28.100 28.100 28.199 -0.099 RESID 86 (Q): H 8.680 8.680 7.987 0.693 RESID 87 (D): N 122.300 122.300 120.273 2.027 RESID 87 (D): HA 4.600 4.600 4.392 0.208 RESID 87 (D): C 178.200 178.200 178.588 -0.388 RESID 87 (D): CA 57.800 57.800 57.562 0.238 RESID 87 (D): CB 39.700 39.700 40.525 -0.825 RESID 87 (D): H 7.820 7.820 7.676 0.144 RESID 88 (I): N 120.900 120.900 119.817 1.083 RESID 88 (I): HA 3.480 3.480 3.700 -0.220 RESID 88 (I): C 177.800 177.800 178.179 -0.379 RESID 88 (I): CA 65.800 65.800 64.510 1.290 RESID 88 (I): CB 38.300 38.300 37.739 0.561 RESID 88 (I): H 8.160 8.160 8.154 0.006 RESID 89 (S): N 113.200 113.200 115.593 -2.393 RESID 89 (S): HA 4.240 4.240 4.058 0.182 RESID 89 (S): C 177.200 177.200 176.775 0.425 RESID 89 (S): CA 61.700 61.700 61.790 -0.090 RESID 89 (S): CB 62.700 62.700 62.868 -0.168 RESID 89 (S): H 7.970 7.970 8.241 -0.271 RESID 90 (R): N 123.100 123.100 121.848 1.252 RESID 90 (R): HA 4.110 4.110 3.954 0.156 RESID 90 (R): CA 59.900 59.900 59.511 0.389 RESID 90 (R): CB 31.700 31.700 30.195 1.505 RESID 90 (R): H 8.450 8.450 8.005 0.445 RESID 91 (V): N 119.200 119.200 119.441 -0.241 RESID 91 (V): HA 3.430 3.430 3.662 -0.232 RESID 91 (V): C 177.300 177.300 177.899 -0.599 RESID 91 (V): CA 66.800 66.800 66.150 0.651 RESID 91 (V): CB 31.700 31.700 30.969 0.731 RESID 91 (V): H 8.140 8.140 8.253 -0.113 RESID 92 (A): N 121.100 121.100 121.581 -0.481 RESID 92 (A): HA 3.960 3.960 3.894 0.066 RESID 92 (A): C 179.200 179.200 180.041 -0.841 RESID 92 (A): CA 55.900 55.900 55.321 0.579 RESID 92 (A): CB 18.400 18.400 18.026 0.374 RESID 92 (A): H 9.020 9.020 8.404 0.616 RESID 93 (S): N 112.100 112.100 114.231 -2.131 RESID 93 (S): HA 4.240 4.240 4.135 0.105 RESID 93 (S): C 177.300 177.300 176.571 0.729 RESID 93 (S): CA 62.000 62.000 61.833 0.168 RESID 93 (S): CB 62.700 62.700 62.755 -0.056 RESID 93 (S): H 8.730 8.730 8.135 0.595 RESID 94 (R): N 122.500 122.500 121.721 0.779 RESID 94 (R): HA 4.260 4.260 4.154 0.106 RESID 94 (R): C 179.900 179.900 178.830 1.070 RESID 94 (R): CA 57.800 57.800 57.469 0.331 RESID 94 (R): CB 29.200 29.200 29.704 -0.504 RESID 94 (R): H 7.520 7.520 7.922 -0.402 RESID 95 (L): N 121.500 121.500 116.914 4.586 RESID 95 (L): HA 4.240 4.240 4.064 0.176 RESID 95 (L): C 179.000 179.000 178.490 0.510 RESID 95 (L): CA 58.100 58.100 57.767 0.333 RESID 95 (L): CB 41.800 41.800 40.378 1.422 RESID 95 (L): H 8.350 8.350 8.081 0.269 RESID 96 (A): N 121.900 121.900 121.411 0.489 RESID 96 (A): HA 4.320 4.320 3.857 0.463 RESID 96 (A): C 182.200 182.200 179.199 3.001 RESID 96 (A): CA 55.100 55.100 55.028 0.072 RESID 96 (A): CB 18.000 18.000 17.798 0.202 RESID 96 (A): H 8.740 8.740 8.152 0.588 RESID 97 (A): N 121.400 121.400 119.085 2.315 RESID 97 (A): HA 4.230 4.230 4.291 -0.061 RESID 97 (A): C 179.200 179.200 179.041 0.159 RESID 97 (A): CA 54.600 54.600 53.213 1.387 RESID 97 (A): CB 18.000 18.000 18.789 -0.789 RESID 97 (A): H 8.190 8.190 7.522 0.668 RESID 98 (G): N 103.500 103.500 106.315 -2.815 RESID 98 (G): C 173.700 173.700 175.144 -1.444 RESID 98 (G): CA 44.800 44.800 45.931 -1.131 RESID 98 (G): H 7.710 7.710 7.683 0.027 RESID 99 (G): N 107.600 107.600 107.179 0.421 RESID 99 (G): CA 45.200 45.200 45.183 0.017 RESID 99 (G): H 7.710 7.710 7.877 -0.167 RESID 100 (W): N 123.600 123.600 122.054 1.546 RESID 100 (W): CB 52.300 52.300 28.597 23.703 RESID 100 (W): H 7.820 7.820 8.134 -0.314 RESID 101 (P): HA 3.930 3.930 4.612 -0.682 RESID 101 (P): C 175.600 175.600 175.573 0.027 RESID 101 (P): CA 62.600 62.600 62.409 0.191 RESID 101 (P): CB 34.200 34.200 32.796 1.404 RESID 102 (L): N 122.800 122.800 121.762 1.038 RESID 102 (L): H 8.470 8.470 8.178 0.292 RESID 103 (A): HA 4.660 4.660 4.171 0.489 RESID 103 (A): C 177.100 177.100 177.673 -0.573 RESID 103 (A): CA 51.500 51.500 52.770 -1.270 RESID 103 (A): CB 21.700 21.700 19.671 2.029 RESID 104 (G): N 108.500 108.500 109.269 -0.769 RESID 104 (G): C 173.900 173.900 173.994 -0.094 RESID 104 (G): CA 45.900 45.900 45.551 0.349 RESID 104 (G): H 8.700 8.700 8.804 -0.104 RESID 105 (V): N 116.700 116.700 120.386 -3.686 RESID 105 (V): HA 4.220 4.220 4.326 -0.106 RESID 105 (V): C 174.700 174.700 175.132 -0.432 RESID 105 (V): CA 61.000 61.000 60.927 0.073 RESID 105 (V): CB 33.100 33.100 32.483 0.617 RESID 105 (V): H 7.660 7.660 7.891 -0.231 RESID 106 (D): N 125.100 125.100 119.480 5.620 RESID 106 (D): HA 4.670 4.670 5.010 -0.340 RESID 106 (D): C 176.500 176.500 176.228 0.272 RESID 106 (D): CA 54.000 54.000 53.639 0.361 RESID 106 (D): CB 41.300 41.300 43.798 -2.498 RESID 106 (D): H 8.600 8.600 8.331 0.269 RESID 107 (S): N 117.400 117.400 117.529 -0.129 RESID 107 (S): HA 4.320 4.320 4.272 0.048 RESID 107 (S): C 175.400 175.400 176.351 -0.951 RESID 107 (S): CA 59.500 59.500 60.624 -1.124 RESID 107 (S): CB 63.200 63.200 63.188 0.012 RESID 107 (S): H 8.560 8.560 8.586 -0.026 RESID 108 (T): N 115.100 115.100 117.856 -2.756 RESID 108 (T): HA 4.260 4.260 4.129 0.131 RESID 108 (T): C 174.800 174.800 176.125 -1.325 RESID 108 (T): CA 63.000 63.000 64.762 -1.762 RESID 108 (T): CB 69.300 69.300 68.608 0.692 RESID 108 (T): H 8.230 8.230 8.242 -0.012 RESID 109 (A): N 125.000 125.000 120.483 4.517 RESID 109 (A): HA 4.360 4.360 4.316 0.044 RESID 109 (A): C 177.500 177.500 177.477 0.023 RESID 109 (A): CA 52.500 52.500 53.486 -0.986 RESID 109 (A): CB 19.100 19.100 18.490 0.610 RESID 109 (A): H 8.020 8.020 8.336 -0.316 RESID 110 (L): N 119.400 119.400 116.946 2.454 RESID 110 (L): HA 4.350 4.350 4.508 -0.158 RESID 110 (L): C 176.800 176.800 175.114 1.686 RESID 110 (L): CA 55.000 55.000 54.182 0.818 RESID 110 (L): CB 42.000 42.000 42.673 -0.673 RESID 110 (L): H 7.880 7.880 7.574 0.306 RESID 111 (N): N 118.700 118.700 118.429 0.271 RESID 111 (N): HA 4.730 4.730 4.766 -0.036 RESID 111 (N): C 173.600 173.600 174.165 -0.565 RESID 111 (N): CA 52.900 52.900 52.102 0.798 RESID 111 (N): CB 39.000 39.000 39.736 -0.736 RESID 111 (N): H 8.230 8.230 7.455 0.775 N HA C CA CB H RESID 11 (T): -1.818 -0.113 1.093 -0.140 -0.725 -0.130 RESID 12 (L): -1.367 ----- 1.646 1.412 -2.167 0.114 RESID 13 (E): -1.931 -0.296 1.131 1.344 -1.575 -0.052 RESID 14 (A): -1.152 ----- ----- 1.179 -0.039 0.051 RESID 15 (Q): -4.757 0.105 0.478 0.366 0.713 -0.121 RESID 16 (T): -7.593 ----- 0.022 -0.972 0.475 -0.193 RESID 17 (Q): -5.022 ----- -0.200 0.501 0.372 -0.156 RESID 18 (G): 3.059 ----- ----- 1.454 ----- -0.029 RESID 19 (P): ----- -0.020 1.431 0.778 0.127 ----- RESID 20 (G): 0.912 ----- 0.455 0.097 ----- 0.766 RESID 21 (S): -0.306 0.276 1.301 0.172 1.695 -0.016 RESID 22 (P): ----- 0.063 1.030 -0.240 0.934 ----- RESID 23 (E): -2.401 -0.160 -0.059 0.469 -0.931 0.392 RESID 24 (G): -1.836 ----- -0.053 -0.573 ----- -0.524 RESID 25 (V): 4.340 -0.120 ----- 1.667 -1.369 0.582 RESID 27 (P): ----- 0.147 0.962 -0.239 0.535 ----- RESID 28 (T): -3.597 -0.038 -0.779 0.263 -0.262 0.028 RESID 29 (D): -2.138 0.098 ----- -0.712 -0.417 -0.408 RESID 30 (R): 1.815 -0.172 0.374 1.172 -1.063 0.404 RESID 31 (F): 0.967 ----- ----- ----- 0.525 -0.252 RESID 32 (P): ----- 0.187 0.781 -0.791 -0.392 ----- RESID 33 (L): 1.759 -0.088 ----- 1.146 -0.298 0.634 RESID 34 (L): 2.965 -0.461 0.904 0.288 -0.807 -0.269 RESID 35 (A): 1.182 -0.253 1.177 0.886 -1.656 0.399 RESID 36 (L): -2.178 -0.154 ----- -0.603 0.099 -0.478 RESID 37 (L): 1.638 0.170 0.254 -0.443 1.070 0.153 RESID 38 (R): -3.233 -0.251 0.933 0.934 -1.245 -0.067 RESID 39 (R): 4.230 -0.067 -0.547 -1.392 0.239 0.337 RESID 40 (T): 1.728 0.442 1.225 -2.434 2.180 0.559 RESID 41 (L): -4.084 -0.152 2.915 0.871 1.408 0.688 RESID 42 (T): -4.967 0.392 -0.210 -0.629 -0.004 0.543 RESID 43 (E): -0.471 0.015 0.861 -0.284 -0.652 0.022 RESID 44 (E): 0.008 -0.004 0.695 0.124 -0.007 0.664 RESID 45 (Q): 0.761 -0.090 -0.374 -0.328 1.186 0.043 RESID 46 (V): 0.086 -0.214 -0.389 0.450 -0.286 -0.103 RESID 47 (Q): -2.018 -0.091 0.350 -0.001 -0.484 -0.834 RESID 48 (E): -0.102 0.039 -0.299 -0.005 0.396 -0.310 RESID 49 (V): -1.123 -0.138 ----- -0.170 -0.233 0.496 RESID 50 (V): -0.204 -0.273 0.865 0.889 0.370 0.226 RESID 51 (A): 0.563 -0.253 0.865 0.149 -0.544 0.307 RESID 52 (K): 0.568 -0.458 0.736 1.425 -0.353 0.206 RESID 53 (L): -3.732 -0.156 -2.001 -1.106 3.260 -0.302 RESID 54 (T): -9.117 -1.239 -0.639 -1.761 0.515 -0.926 RESID 55 (D): 2.768 -0.356 ----- 1.050 0.638 -0.819 RESID 56 (P): ----- 0.133 -0.171 0.034 -0.035 ----- RESID 57 (E): -2.572 ----- -2.268 0.550 -0.123 -0.137 RESID 58 (S): -1.222 0.028 0.538 1.325 5.923 0.246 RESID 60 (A): 0.432 0.552 1.815 -1.414 0.854 0.164 RESID 61 (Q): -3.176 -0.213 -0.883 -2.422 -0.700 -0.074 RESID 62 (I): 3.046 -0.007 -0.814 1.707 -0.848 -0.504 RESID 63 (D): -3.614 0.085 0.211 -2.223 -2.080 -0.134 RESID 64 (G): -1.860 ----- -0.534 -0.069 ----- -0.211 RESID 65 (V): -0.186 0.180 -1.264 -1.226 0.180 0.252 RESID 66 (V): 3.377 0.196 -0.267 0.247 0.347 0.016 RESID 67 (S): -0.006 0.698 ----- -1.403 0.383 1.253 RESID 68 (K): ----- ----- -0.326 ----- ----- ----- RESID 69 (D): -1.259 0.025 1.034 0.548 0.660 -0.108 RESID 70 (E): 0.554 0.038 -0.729 0.042 -0.583 -0.813 RESID 71 (I): -1.899 -0.049 -0.729 1.804 0.068 0.714 RESID 72 (E): -3.066 -0.259 -1.105 1.223 1.046 0.466 RESID 73 (K): -0.714 ----- -0.032 0.104 0.172 0.543 RESID 74 (F): -1.470 0.126 1.516 -0.599 -0.617 0.311 RESID 75 (I): -0.090 0.185 -0.415 1.525 0.821 0.262 RESID 76 (A): 0.616 0.638 1.790 -0.162 0.457 0.048 RESID 77 (D): -1.512 0.036 -0.417 0.263 -0.051 0.136 RESID 78 (V): -0.788 -0.179 2.988 2.651 2.286 0.112 RESID 79 (T): -0.952 0.127 0.642 5.345 -4.906 1.366 RESID 80 (K): -5.196 -0.374 ----- -1.689 -4.380 0.593 RESID 81 (D): 1.837 0.605 -0.776 -5.887 4.649 0.214 RESID 82 (E): -0.527 -0.260 ----- 1.072 -0.842 0.603 RESID 83 (P): ----- -0.044 0.533 -0.187 0.308 ----- RESID 84 (T): -2.351 0.102 -1.050 0.345 0.818 1.254 RESID 85 (A): -0.310 0.003 1.465 -0.008 -0.544 0.118 RESID 86 (Q): -1.656 0.118 ----- 0.099 -0.099 0.693 RESID 87 (D): 2.027 0.208 -0.388 0.238 -0.825 0.144 RESID 88 (I): 1.083 -0.220 -0.379 1.290 0.561 0.006 RESID 89 (S): -2.393 0.182 0.425 -0.090 -0.168 -0.271 RESID 90 (R): 1.252 0.156 ----- 0.389 1.505 0.445 RESID 91 (V): -0.241 -0.232 -0.599 0.651 0.731 -0.113 RESID 92 (A): -0.481 0.066 -0.841 0.579 0.374 0.616 RESID 93 (S): -2.131 0.105 0.729 0.168 -0.056 0.595 RESID 94 (R): 0.779 0.106 1.070 0.331 -0.504 -0.402 RESID 95 (L): 4.586 0.176 0.510 0.333 1.422 0.269 RESID 96 (A): 0.489 0.463 3.001 0.072 0.202 0.588 RESID 97 (A): 2.315 -0.061 0.159 1.387 -0.789 0.668 RESID 98 (G): -2.815 ----- -1.444 -1.131 ----- 0.027 RESID 99 (G): 0.421 ----- ----- 0.017 ----- -0.167 RESID 100 (W): 1.546 ----- ----- ----- 23.703 -0.314 RESID 101 (P): ----- -0.682 0.027 0.191 1.404 ----- RESID 102 (L): 1.038 ----- ----- ----- ----- 0.292 RESID 103 (A): ----- 0.489 -0.573 -1.270 2.029 ----- RESID 104 (G): -0.769 ----- -0.094 0.349 ----- -0.104 RESID 105 (V): -3.686 -0.106 -0.432 0.073 0.617 -0.231 RESID 106 (D): 5.620 -0.340 0.272 0.361 -2.498 0.269 RESID 107 (S): -0.129 0.048 -0.951 -1.124 0.012 -0.026 RESID 108 (T): -2.756 0.131 -1.325 -1.762 0.692 -0.012 RESID 109 (A): 4.517 0.044 0.023 -0.986 0.610 -0.316 RESID 110 (L): 2.454 -0.158 1.686 0.818 -0.673 0.306 RESID 111 (N): 0.271 -0.036 -0.565 0.798 -0.736 0.775 DATA CS_STAT_INFO N RMS: 2.652 ppm Count: 90 Average Difference: 0.526 +/- 2.614 ppm DATA CS_STAT_INFO HA RMS: 0.290 ppm Count: 98 Average Difference: -0.007 +/- 0.292 ppm DATA CS_STAT_INFO C RMS: 1.045 ppm Count: 83 Average Difference: -0.223 +/- 1.027 ppm DATA CS_STAT_INFO CA RMS: 1.270 ppm Count: 96 Average Difference: -0.098 +/- 1.273 ppm DATA CS_STAT_INFO CB RMS: 2.876 ppm Count: 90 Average Difference: -0.356 +/- 2.870 ppm DATA CS_STAT_INFO HN RMS: 0.458 ppm Count: 91 Average Difference: -0.131 +/- 0.442 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 10 (G): C 174.100 174.100 173.679 0.421 RESID 10 (G): CA 45.300 45.300 44.965 0.335 RESID 10 (G): H 8.500 8.500 7.803 0.697 RESID 11 (T): N 113.700 113.700 114.675 -0.975 RESID 11 (T): HA 4.350 4.350 4.374 -0.024 RESID 11 (T): C 174.700 174.700 175.116 -0.416 RESID 11 (T): CA 62.000 62.000 61.825 0.174 RESID 11 (T): CB 69.800 69.800 69.253 0.547 RESID 11 (T): H 8.100 8.100 7.917 0.183 RESID 12 (L): N 124.100 124.100 125.194 -1.094 RESID 12 (L): C 177.600 177.600 175.964 1.636 RESID 12 (L): CA 55.400 55.400 55.022 0.378 RESID 12 (L): CB 42.000 42.000 41.450 0.550 RESID 12 (L): H 8.380 8.380 7.720 0.660 RESID 13 (E): N 121.500 121.500 126.580 -5.080 RESID 13 (E): HA 4.220 4.220 4.494 -0.274 RESID 13 (E): C 176.300 176.300 175.520 0.780 RESID 13 (E): CA 56.900 56.900 56.818 0.082 RESID 13 (E): CB 29.600 29.600 30.292 -0.692 RESID 13 (E): H 8.440 8.440 8.490 -0.050 RESID 14 (A): N 124.300 124.300 124.637 -0.337 RESID 14 (A): CA 52.600 52.600 52.129 0.471 RESID 14 (A): CB 19.000 19.000 19.625 -0.625 RESID 14 (A): H 8.280 8.280 8.158 0.122 RESID 15 (Q): N 118.700 118.700 121.619 -2.919 RESID 15 (Q): HA 4.400 4.400 4.323 0.077 RESID 15 (Q): C 176.300 176.300 175.561 0.739 RESID 15 (Q): CA 55.800 55.800 55.390 0.410 RESID 15 (Q): CB 29.300 29.300 27.821 1.479 RESID 15 (Q): H 8.360 8.360 8.100 0.260 RESID 16 (T): N 114.800 114.800 117.037 -2.237 RESID 16 (T): C 174.400 174.400 174.984 -0.584 RESID 16 (T): CA 62.000 62.000 61.788 0.212 RESID 16 (T): CB 69.700 69.700 69.566 0.134 RESID 16 (T): H 8.200 8.200 8.461 -0.261 RESID 17 (Q): N 122.200 122.200 125.830 -3.630 RESID 17 (Q): C 175.900 175.900 175.556 0.344 RESID 17 (Q): CA 55.500 55.500 57.170 -1.670 RESID 17 (Q): CB 29.600 29.600 29.288 0.312 RESID 17 (Q): H 8.430 8.430 8.772 -0.342 RESID 18 (G): N 110.100 110.100 104.430 5.670 RESID 18 (G): CA 44.500 44.500 44.106 0.394 RESID 18 (G): H 8.360 8.360 7.684 0.676 RESID 19 (P): HA 4.460 4.460 4.400 0.060 RESID 19 (P): C 177.700 177.700 177.436 0.264 RESID 19 (P): CA 63.600 63.600 63.371 0.229 RESID 19 (P): CB 31.900 31.900 31.114 0.786 RESID 20 (G): N 109.600 109.600 114.127 -4.527 RESID 20 (G): C 174.100 174.100 174.079 0.021 RESID 20 (G): CA 45.200 45.200 45.541 -0.341 RESID 20 (G): H 8.630 8.630 8.625 0.005 RESID 21 (S): N 115.300 115.300 118.418 -3.118 RESID 21 (S): HA 4.460 4.460 4.755 -0.295 RESID 21 (S): C 174.100 174.100 172.088 2.012 RESID 21 (S): CA 58.300 58.300 57.222 1.078 RESID 21 (S): CB 63.900 63.900 64.498 -0.598 RESID 21 (S): H 8.150 8.150 8.193 -0.043 RESID 22 (P): HA 4.440 4.440 4.667 -0.227 RESID 22 (P): C 176.800 176.800 175.804 0.996 RESID 22 (P): CA 63.100 63.100 62.832 0.268 RESID 22 (P): CB 32.100 32.100 31.473 0.627 RESID 23 (E): N 120.900 120.900 123.285 -2.385 RESID 23 (E): HA 4.280 4.280 4.436 -0.156 RESID 23 (E): C 177.000 177.000 177.491 -0.491 RESID 23 (E): CA 56.600 56.600 55.300 1.300 RESID 23 (E): CB 30.400 30.400 30.349 0.050 RESID 23 (E): H 8.630 8.630 8.010 0.620 RESID 24 (G): N 109.800 109.800 108.266 1.534 RESID 24 (G): C 173.600 173.600 173.973 -0.373 RESID 24 (G): CA 45.100 45.100 45.904 -0.805 RESID 24 (G): H 8.450 8.450 8.707 -0.257 RESID 25 (V): N 120.600 120.600 117.729 2.871 RESID 25 (V): HA 4.460 4.460 4.558 -0.098 RESID 25 (V): CA 59.700 59.700 58.600 1.100 RESID 25 (V): CB 32.600 32.600 33.097 -0.497 RESID 25 (V): H 7.990 7.990 7.504 0.486 RESID 27 (P): HA 4.520 4.520 4.404 0.116 RESID 27 (P): C 177.200 177.200 176.772 0.428 RESID 27 (P): CA 63.100 63.100 62.882 0.218 RESID 27 (P): CB 32.000 32.000 30.807 1.193 RESID 28 (T): N 113.000 113.000 115.820 -2.820 RESID 28 (T): HA 4.270 4.270 4.433 -0.163 RESID 28 (T): C 174.400 174.400 175.937 -1.537 RESID 28 (T): CA 62.000 62.000 60.541 1.459 RESID 28 (T): CB 69.700 69.700 69.872 -0.172 RESID 28 (T): H 8.160 8.160 7.844 0.316 RESID 29 (D): N 122.100 122.100 120.277 1.823 RESID 29 (D): HA 4.580 4.580 4.622 -0.042 RESID 29 (D): CA 54.300 54.300 54.748 -0.448 RESID 29 (D): CB 40.900 40.900 39.604 1.296 RESID 29 (D): H 8.290 8.290 8.621 -0.331 RESID 30 (R): N 120.300 120.300 118.582 1.718 RESID 30 (R): HA 4.190 4.190 4.373 -0.183 RESID 30 (R): C 175.600 175.600 174.868 0.732 RESID 30 (R): CA 56.200 56.200 54.931 1.269 RESID 30 (R): CB 30.800 30.800 32.617 -1.817 RESID 30 (R): H 8.070 8.070 7.443 0.627 RESID 31 (F): N 120.500 120.500 120.513 -0.013 RESID 31 (F): CB 38.800 38.800 39.324 -0.524 RESID 31 (F): H 8.240 8.240 8.232 0.008 RESID 32 (P): HA 4.440 4.440 4.466 -0.026 RESID 32 (P): C 177.200 177.200 175.288 1.912 RESID 32 (P): CA 63.400 63.400 63.190 0.210 RESID 32 (P): CB 31.700 31.700 31.739 -0.039 RESID 33 (L): N 121.000 121.000 115.916 5.084 RESID 33 (L): HA 4.330 4.330 4.682 -0.352 RESID 33 (L): CA 55.600 55.600 54.400 1.200 RESID 33 (L): CB 42.100 42.100 43.804 -1.704 RESID 33 (L): H 8.290 8.290 7.459 0.831 RESID 34 (L): N 122.100 122.100 122.268 -0.168 RESID 34 (L): HA 4.310 4.310 4.597 -0.287 RESID 34 (L): C 177.300 177.300 178.693 -1.393 RESID 34 (L): CA 55.200 55.200 55.873 -0.673 RESID 34 (L): CB 41.900 41.900 42.166 -0.266 RESID 34 (L): H 8.110 8.110 8.540 -0.430 RESID 35 (A): N 123.400 123.400 123.183 0.217 RESID 35 (A): HA 4.280 4.280 4.410 -0.130 RESID 35 (A): C 177.600 177.600 177.281 0.319 RESID 35 (A): CA 52.700 52.700 52.076 0.624 RESID 35 (A): CB 18.800 18.800 16.758 2.042 RESID 35 (A): H 8.140 8.140 8.508 -0.368 RESID 36 (L): N 120.000 120.000 120.639 -0.639 RESID 36 (L): HA 4.260 4.260 4.292 -0.032 RESID 36 (L): CA 55.500 55.500 55.765 -0.265 RESID 36 (L): CB 42.000 42.000 42.331 -0.331 RESID 36 (L): H 7.990 7.990 7.884 0.106 RESID 37 (L): N 122.700 122.700 121.077 1.623 RESID 37 (L): HA 4.380 4.380 4.235 0.145 RESID 37 (L): C 177.100 177.100 176.416 0.684 RESID 37 (L): CA 55.000 55.000 54.795 0.205 RESID 37 (L): CB 42.100 42.100 40.005 2.095 RESID 37 (L): H 8.190 8.190 7.821 0.369 RESID 38 (R): N 121.600 121.600 123.306 -1.706 RESID 38 (R): HA 4.470 4.470 4.553 -0.083 RESID 38 (R): C 176.200 176.200 175.216 0.984 RESID 38 (R): CA 55.100 55.100 54.035 1.065 RESID 38 (R): CB 31.200 31.200 28.551 2.649 RESID 38 (R): H 8.040 8.040 8.251 -0.211 RESID 39 (R): N 123.600 123.600 125.514 -1.914 RESID 39 (R): HA 4.370 4.370 4.311 0.059 RESID 39 (R): C 175.500 175.500 175.243 0.257 RESID 39 (R): CA 56.700 56.700 56.976 -0.276 RESID 39 (R): CB 31.200 31.200 29.100 2.100 RESID 39 (R): H 8.840 8.840 8.441 0.399 RESID 40 (T): N 113.900 113.900 115.064 -1.164 RESID 40 (T): HA 4.770 4.770 4.432 0.338 RESID 40 (T): C 175.300 175.300 173.231 2.069 RESID 40 (T): CA 59.500 59.500 61.678 -2.178 RESID 40 (T): CB 71.700 71.700 70.598 1.102 RESID 40 (T): H 8.150 8.150 8.272 -0.122 RESID 41 (L): N 123.100 123.100 128.707 -5.607 RESID 41 (L): HA 4.470 4.470 4.522 -0.052 RESID 41 (L): C 179.700 179.700 176.237 3.463 RESID 41 (L): CA 54.900 54.900 54.297 0.603 RESID 41 (L): CB 43.000 43.000 40.455 2.545 RESID 41 (L): H 9.480 9.480 9.048 0.432 RESID 42 (T): N 115.100 115.100 117.009 -1.909 RESID 42 (T): HA 4.580 4.580 4.249 0.331 RESID 42 (T): C 175.400 175.400 175.683 -0.283 RESID 42 (T): CA 60.900 60.900 61.236 -0.336 RESID 42 (T): CB 70.600 70.600 70.938 -0.338 RESID 42 (T): H 8.790 8.790 7.915 0.875 RESID 43 (E): N 121.400 121.400 123.589 -2.189 RESID 43 (E): HA 4.020 4.020 3.979 0.041 RESID 43 (E): C 179.100 179.100 178.434 0.666 RESID 43 (E): CA 59.700 59.700 60.718 -1.018 RESID 43 (E): CB 28.900 28.900 29.295 -0.395 RESID 43 (E): H 9.020 9.020 9.101 -0.081 RESID 44 (E): N 118.300 118.300 118.769 -0.469 RESID 44 (E): HA 4.020 4.020 3.931 0.089 RESID 44 (E): C 179.700 179.700 178.900 0.800 RESID 44 (E): CA 60.200 60.200 59.376 0.825 RESID 44 (E): CB 29.000 29.000 29.286 -0.286 RESID 44 (E): H 8.810 8.810 8.143 0.667 RESID 45 (Q): N 119.300 119.300 118.088 1.212 RESID 45 (Q): HA 4.220 4.220 4.159 0.061 RESID 45 (Q): C 178.500 178.500 178.717 -0.217 RESID 45 (Q): CA 58.300 58.300 58.194 0.106 RESID 45 (Q): CB 29.200 29.200 28.291 0.909 RESID 45 (Q): H 7.800 7.800 7.865 -0.065 RESID 46 (V): N 121.000 121.000 121.207 -0.207 RESID 46 (V): HA 3.400 3.400 3.607 -0.207 RESID 46 (V): C 177.500 177.500 178.163 -0.663 RESID 46 (V): CA 67.600 67.600 67.021 0.579 RESID 46 (V): CB 31.300 31.300 31.220 0.080 RESID 46 (V): H 8.420 8.420 8.223 0.197 RESID 47 (Q): N 115.900 115.900 117.991 -2.091 RESID 47 (Q): HA 3.890 3.890 3.919 -0.029 RESID 47 (Q): C 178.500 178.500 178.250 0.250 RESID 47 (Q): CA 58.800 58.800 59.016 -0.216 RESID 47 (Q): CB 27.700 27.700 28.363 -0.663 RESID 47 (Q): H 7.470 7.470 8.447 -0.977 RESID 48 (E): N 121.400 121.400 121.307 0.093 RESID 48 (E): HA 4.120 4.120 4.043 0.077 RESID 48 (E): C 178.500 178.500 178.813 -0.313 RESID 48 (E): CA 59.300 59.300 59.561 -0.261 RESID 48 (E): CB 29.800 29.800 29.402 0.398 RESID 48 (E): H 7.940 7.940 8.071 -0.131 RESID 49 (V): N 120.300 120.300 119.826 0.474 RESID 49 (V): HA 3.590 3.590 3.639 -0.049 RESID 49 (V): CA 67.200 67.200 66.578 0.622 RESID 49 (V): CB 31.500 31.500 31.919 -0.419 RESID 49 (V): H 8.580 8.580 8.078 0.502 RESID 50 (V): N 118.700 118.700 115.921 2.779 RESID 50 (V): HA 3.220 3.220 3.602 -0.382 RESID 50 (V): C 178.600 178.600 177.475 1.125 RESID 50 (V): CA 67.500 67.500 65.738 1.762 RESID 50 (V): CB 31.400 31.400 30.954 0.446 RESID 50 (V): H 8.350 8.350 8.136 0.214 RESID 51 (A): N 123.200 123.200 124.016 -0.816 RESID 51 (A): HA 3.830 3.830 4.051 -0.221 RESID 51 (A): C 180.100 180.100 179.558 0.542 RESID 51 (A): CA 55.300 55.300 54.976 0.324 RESID 51 (A): CB 17.700 17.700 18.757 -1.057 RESID 51 (A): H 8.320 8.320 8.049 0.271 RESID 52 (K): N 117.200 117.200 119.231 -2.031 RESID 52 (K): HA 4.120 4.120 4.408 -0.288 RESID 52 (K): C 180.200 180.200 179.508 0.692 RESID 52 (K): CA 59.200 59.200 58.560 0.639 RESID 52 (K): CB 32.700 32.700 32.356 0.344 RESID 52 (K): H 8.170 8.170 8.042 0.128 RESID 53 (L): N 118.600 118.600 119.118 -0.518 RESID 53 (L): HA 3.390 3.390 3.431 -0.041 RESID 53 (L): C 176.300 176.300 177.729 -1.429 RESID 53 (L): CA 56.300 56.300 57.273 -0.973 RESID 53 (L): CB 44.300 44.300 41.770 2.530 RESID 53 (L): H 8.170 8.170 8.110 0.060 RESID 54 (T): N 103.000 103.000 106.613 -3.613 RESID 54 (T): HA 3.490 3.490 4.259 -0.769 RESID 54 (T): C 173.600 173.600 174.460 -0.860 RESID 54 (T): CA 60.800 60.800 61.770 -0.970 RESID 54 (T): CB 69.700 69.700 68.427 1.273 RESID 54 (T): H 6.990 6.990 7.320 -0.330 RESID 55 (D): N 126.400 126.400 124.724 1.676 RESID 55 (D): HA 4.630 4.630 4.837 -0.207 RESID 55 (D): CA 52.600 52.600 52.506 0.094 RESID 55 (D): CB 42.200 42.200 42.009 0.191 RESID 55 (D): H 6.900 6.900 7.572 -0.672 RESID 56 (P): HA 4.340 4.340 4.189 0.151 RESID 56 (P): C 178.500 178.500 178.616 -0.116 RESID 56 (P): CA 65.100 65.100 65.793 -0.693 RESID 56 (P): CB 32.100 32.100 32.139 -0.039 RESID 57 (E): N 115.700 115.700 117.997 -2.297 RESID 57 (E): C 176.300 176.300 178.638 -2.338 RESID 57 (E): CA 59.600 59.600 58.631 0.969 RESID 57 (E): CB 29.400 29.400 29.346 0.054 RESID 57 (E): H 8.640 8.640 8.509 0.131 RESID 58 (S): N 115.000 115.000 115.011 -0.011 RESID 58 (S): HA 4.260 4.260 4.254 0.006 RESID 58 (S): C 177.400 177.400 176.581 0.819 RESID 58 (S): CA 62.900 62.900 61.448 1.452 RESID 58 (S): CB 69.300 69.300 63.049 6.251 RESID 58 (S): H 8.180 8.180 8.369 -0.189 RESID 60 (A): N 123.000 123.000 125.195 -2.195 RESID 60 (A): HA 4.630 4.630 4.129 0.501 RESID 60 (A): C 180.600 180.600 179.259 1.341 RESID 60 (A): CA 53.600 53.600 54.559 -0.959 RESID 60 (A): CB 19.200 19.200 18.160 1.040 RESID 60 (A): H 8.020 8.020 7.873 0.147 RESID 61 (Q): N 114.000 114.000 118.301 -4.301 RESID 61 (Q): HA 4.020 4.020 4.128 -0.108 RESID 61 (Q): C 176.900 176.900 177.716 -0.816 RESID 61 (Q): CA 54.900 54.900 57.772 -2.872 RESID 61 (Q): CB 28.500 28.500 28.436 0.064 RESID 61 (Q): H 7.500 7.500 8.062 -0.562 RESID 62 (I): N 123.900 123.900 119.993 3.907 RESID 62 (I): HA 3.780 3.780 3.790 -0.010 RESID 62 (I): C 176.800 176.800 177.543 -0.743 RESID 62 (I): CA 65.900 65.900 63.974 1.926 RESID 62 (I): CB 37.700 37.700 38.195 -0.495 RESID 62 (I): H 7.240 7.240 7.732 -0.492 RESID 63 (D): N 114.100 114.100 115.674 -1.574 RESID 63 (D): HA 4.810 4.810 4.750 0.060 RESID 63 (D): C 177.500 177.500 176.893 0.607 RESID 63 (D): CA 51.700 51.700 53.732 -2.032 RESID 63 (D): CB 40.300 40.300 41.995 -1.695 RESID 63 (D): H 7.860 7.860 8.298 -0.438 RESID 64 (G): N 104.800 104.800 108.039 -3.239 RESID 64 (G): C 173.400 173.400 173.583 -0.183 RESID 64 (G): CA 45.900 45.900 46.035 -0.135 RESID 64 (G): H 7.860 7.860 8.366 -0.506 RESID 65 (V): N 117.700 117.700 113.962 3.738 RESID 65 (V): HA 4.500 4.500 4.576 -0.076 RESID 65 (V): C 173.300 173.300 174.477 -1.177 RESID 65 (V): CA 60.100 60.100 59.603 0.497 RESID 65 (V): CB 36.100 36.100 35.115 0.985 RESID 65 (V): H 7.550 7.550 7.405 0.145 RESID 66 (V): N 129.500 129.500 123.779 5.721 RESID 66 (V): HA 4.730 4.730 4.648 0.082 RESID 66 (V): C 174.300 174.300 174.586 -0.286 RESID 66 (V): CA 61.500 61.500 61.471 0.028 RESID 66 (V): CB 31.800 31.800 31.792 0.008 RESID 66 (V): H 8.540 8.540 8.419 0.121 RESID 67 (S): N 123.500 123.500 124.411 -0.911 RESID 67 (S): HA 5.510 5.510 4.875 0.635 RESID 67 (S): CA 55.700 55.700 56.959 -1.259 RESID 67 (S): CB 66.100 66.100 66.082 0.018 RESID 67 (S): H 9.370 9.370 8.007 1.363 RESID 68 (K): C 177.100 177.100 177.376 -0.276 RESID 69 (D): N 114.800 114.800 117.341 -2.541 RESID 69 (D): HA 4.450 4.450 4.546 -0.096 RESID 69 (D): C 178.800 178.800 177.858 0.942 RESID 69 (D): CA 56.900 56.900 56.504 0.396 RESID 69 (D): CB 40.400 40.400 39.898 0.503 RESID 69 (D): H 8.420 8.420 8.552 -0.132 RESID 70 (E): N 120.300 120.300 120.216 0.084 RESID 70 (E): HA 4.150 4.150 4.102 0.048 RESID 70 (E): C 178.000 178.000 178.874 -0.874 RESID 70 (E): CA 59.200 59.200 59.325 -0.125 RESID 70 (E): CB 28.600 28.600 29.189 -0.589 RESID 70 (E): H 7.600 7.600 8.598 -0.998 RESID 71 (I): N 119.100 119.100 120.743 -1.643 RESID 71 (I): HA 3.430 3.430 3.717 -0.287 RESID 71 (I): C 177.300 177.300 178.158 -0.858 RESID 71 (I): CA 67.300 67.300 65.660 1.640 RESID 71 (I): CB 37.800 37.800 37.705 0.095 RESID 71 (I): H 8.050 8.050 7.496 0.554 RESID 72 (E): N 116.200 116.200 119.886 -3.686 RESID 72 (E): HA 3.650 3.650 3.900 -0.250 RESID 72 (E): C 178.000 178.000 179.064 -1.064 RESID 72 (E): CA 61.000 61.000 59.657 1.343 RESID 72 (E): CB 30.200 30.200 29.063 1.137 RESID 72 (E): H 8.460 8.460 7.823 0.637 RESID 73 (K): N 118.600 118.600 119.480 -0.880 RESID 73 (K): C 179.000 179.000 179.323 -0.323 RESID 73 (K): CA 59.400 59.400 58.809 0.591 RESID 73 (K): CB 32.600 32.600 31.938 0.662 RESID 73 (K): H 8.020 8.020 8.105 -0.085 RESID 74 (F): N 118.500 118.500 118.196 0.304 RESID 74 (F): HA 4.320 4.320 4.288 0.032 RESID 74 (F): C 179.400 179.400 178.225 1.175 RESID 74 (F): CA 61.300 61.300 61.348 -0.048 RESID 74 (F): CB 38.300 38.300 38.927 -0.627 RESID 74 (F): H 8.870 8.870 8.176 0.694 RESID 75 (I): N 119.000 119.000 120.456 -1.456 RESID 75 (I): HA 3.770 3.770 3.568 0.202 RESID 75 (I): C 177.900 177.900 178.308 -0.408 RESID 75 (I): CA 66.800 66.800 65.367 1.433 RESID 75 (I): CB 38.500 38.500 37.603 0.897 RESID 75 (I): H 8.570 8.570 8.215 0.355 RESID 76 (A): N 122.200 122.200 121.602 0.598 RESID 76 (A): HA 4.570 4.570 3.986 0.584 RESID 76 (A): C 181.000 181.000 179.234 1.766 RESID 76 (A): CA 54.600 54.600 55.020 -0.420 RESID 76 (A): CB 18.400 18.400 17.941 0.459 RESID 76 (A): H 8.230 8.230 8.268 -0.038 RESID 77 (D): N 117.200 117.200 117.909 -0.709 RESID 77 (D): HA 4.440 4.440 4.399 0.041 RESID 77 (D): C 177.200 177.200 177.267 -0.067 RESID 77 (D): CA 56.700 56.700 56.268 0.432 RESID 77 (D): CB 41.100 41.100 41.041 0.059 RESID 77 (D): H 7.900 7.900 7.798 0.102 RESID 78 (V): N 118.100 118.100 117.902 0.198 RESID 78 (V): HA 3.970 3.970 4.165 -0.195 RESID 78 (V): C 177.800 177.800 175.132 2.668 RESID 78 (V): CA 64.800 64.800 61.876 2.924 RESID 78 (V): CB 32.700 32.700 31.047 1.653 RESID 78 (V): H 7.730 7.730 7.590 0.140 RESID 79 (T): N 109.800 109.800 111.355 -1.555 RESID 79 (T): HA 4.100 4.100 3.943 0.157 RESID 79 (T): C 175.700 175.700 174.012 1.688 RESID 79 (T): CA 69.400 69.400 64.105 5.295 RESID 79 (T): CB 63.100 63.100 67.272 -4.172 RESID 79 (T): H 8.830 8.830 7.746 1.084 RESID 80 (K): N 115.700 115.700 119.140 -3.440 RESID 80 (K): HA 4.010 4.010 4.079 -0.069 RESID 80 (K): CA 55.700 55.700 57.417 -1.718 RESID 80 (K): CB 28.400 28.400 32.927 -4.527 RESID 80 (K): H 8.440 8.440 7.532 0.908 RESID 81 (D): N 119.600 119.600 116.610 2.990 RESID 81 (D): HA 4.850 4.850 4.316 0.534 RESID 81 (D): C 174.400 174.400 175.567 -1.167 RESID 81 (D): CA 51.200 51.200 56.820 -5.620 RESID 81 (D): CB 44.400 44.400 40.240 4.160 RESID 81 (D): H 8.140 8.140 8.275 -0.135 RESID 82 (E): N 120.500 120.500 120.024 0.476 RESID 82 (E): HA 4.450 4.450 4.771 -0.321 RESID 82 (E): CA 54.200 54.200 53.127 1.073 RESID 82 (E): CB 29.900 29.900 30.107 -0.207 RESID 82 (E): H 8.810 8.810 7.941 0.869 RESID 83 (P): HA 4.650 4.650 4.552 0.098 RESID 83 (P): C 176.900 176.900 176.447 0.453 RESID 83 (P): CA 62.400 62.400 62.163 0.237 RESID 83 (P): CB 32.600 32.600 30.925 1.675 RESID 84 (T): N 115.300 115.300 116.378 -1.078 RESID 84 (T): HA 4.590 4.590 4.396 0.194 RESID 84 (T): C 175.000 175.000 175.740 -0.740 RESID 84 (T): CA 59.800 59.800 59.611 0.189 RESID 84 (T): CB 71.700 71.700 70.726 0.974 RESID 84 (T): H 9.550 9.550 8.504 1.046 RESID 85 (A): N 124.400 124.400 124.250 0.150 RESID 85 (A): HA 4.060 4.060 4.048 0.012 RESID 85 (A): C 180.900 180.900 179.582 1.318 RESID 85 (A): CA 55.300 55.300 55.434 -0.134 RESID 85 (A): CB 18.000 18.000 18.522 -0.522 RESID 85 (A): H 8.970 8.970 8.801 0.169 RESID 86 (Q): N 116.500 116.500 118.199 -1.699 RESID 86 (Q): HA 4.120 4.120 3.996 0.124 RESID 86 (Q): CA 58.900 58.900 59.638 -0.738 RESID 86 (Q): CB 28.100 28.100 28.162 -0.062 RESID 86 (Q): H 8.680 8.680 8.324 0.356 RESID 87 (D): N 122.300 122.300 120.070 2.230 RESID 87 (D): HA 4.600 4.600 4.369 0.231 RESID 87 (D): C 178.200 178.200 178.923 -0.723 RESID 87 (D): CA 57.800 57.800 57.677 0.123 RESID 87 (D): CB 39.700 39.700 40.479 -0.779 RESID 87 (D): H 7.820 7.820 7.654 0.166 RESID 88 (I): N 120.900 120.900 120.105 0.795 RESID 88 (I): HA 3.480 3.480 3.653 -0.173 RESID 88 (I): C 177.800 177.800 178.283 -0.483 RESID 88 (I): CA 65.800 65.800 65.341 0.459 RESID 88 (I): CB 38.300 38.300 37.825 0.474 RESID 88 (I): H 8.160 8.160 8.300 -0.140 RESID 89 (S): N 113.200 113.200 115.508 -2.308 RESID 89 (S): HA 4.240 4.240 4.169 0.071 RESID 89 (S): C 177.200 177.200 176.738 0.462 RESID 89 (S): CA 61.700 61.700 61.608 0.092 RESID 89 (S): CB 62.700 62.700 62.792 -0.092 RESID 89 (S): H 7.970 7.970 8.328 -0.358 RESID 90 (R): N 123.100 123.100 121.301 1.799 RESID 90 (R): HA 4.110 4.110 3.988 0.122 RESID 90 (R): CA 59.900 59.900 59.542 0.358 RESID 90 (R): CB 31.700 31.700 30.245 1.454 RESID 90 (R): H 8.450 8.450 8.071 0.379 RESID 91 (V): N 119.200 119.200 119.893 -0.693 RESID 91 (V): HA 3.430 3.430 3.614 -0.184 RESID 91 (V): C 177.300 177.300 177.914 -0.614 RESID 91 (V): CA 66.800 66.800 66.451 0.349 RESID 91 (V): CB 31.700 31.700 31.569 0.131 RESID 91 (V): H 8.140 8.140 8.308 -0.168 RESID 92 (A): N 121.100 121.100 121.357 -0.257 RESID 92 (A): HA 3.960 3.960 3.955 0.005 RESID 92 (A): C 179.200 179.200 179.812 -0.612 RESID 92 (A): CA 55.900 55.900 55.414 0.485 RESID 92 (A): CB 18.400 18.400 18.046 0.354 RESID 92 (A): H 9.020 9.020 8.556 0.464 RESID 93 (S): N 112.100 112.100 114.729 -2.629 RESID 93 (S): HA 4.240 4.240 4.200 0.040 RESID 93 (S): C 177.300 177.300 177.003 0.297 RESID 93 (S): CA 62.000 62.000 62.230 -0.230 RESID 93 (S): CB 62.700 62.700 62.885 -0.185 RESID 93 (S): H 8.730 8.730 8.127 0.603 RESID 94 (R): N 122.500 122.500 121.693 0.807 RESID 94 (R): HA 4.260 4.260 4.094 0.166 RESID 94 (R): C 179.900 179.900 178.834 1.066 RESID 94 (R): CA 57.800 57.800 58.136 -0.337 RESID 94 (R): CB 29.200 29.200 29.576 -0.376 RESID 94 (R): H 7.520 7.520 8.072 -0.552 RESID 95 (L): N 121.500 121.500 116.921 4.579 RESID 95 (L): HA 4.240 4.240 4.231 0.009 RESID 95 (L): C 179.000 179.000 178.852 0.148 RESID 95 (L): CA 58.100 58.100 57.807 0.293 RESID 95 (L): CB 41.800 41.800 40.942 0.858 RESID 95 (L): H 8.350 8.350 8.093 0.257 RESID 96 (A): N 121.900 121.900 121.165 0.735 RESID 96 (A): HA 4.320 4.320 4.170 0.150 RESID 96 (A): C 182.200 182.200 179.603 2.597 RESID 96 (A): CA 55.100 55.100 54.384 0.716 RESID 96 (A): CB 18.000 18.000 18.288 -0.288 RESID 96 (A): H 8.740 8.740 8.294 0.446 RESID 97 (A): N 121.400 121.400 120.616 0.784 RESID 97 (A): HA 4.230 4.230 4.136 0.094 RESID 97 (A): C 179.200 179.200 178.672 0.528 RESID 97 (A): CA 54.600 54.600 53.361 1.239 RESID 97 (A): CB 18.000 18.000 18.595 -0.595 RESID 97 (A): H 8.190 8.190 7.962 0.228 RESID 98 (G): N 103.500 103.500 106.393 -2.893 RESID 98 (G): C 173.700 173.700 175.041 -1.341 RESID 98 (G): CA 44.800 44.800 44.735 0.065 RESID 98 (G): H 7.710 7.710 7.610 0.100 RESID 99 (G): N 107.600 107.600 109.633 -2.033 RESID 99 (G): CA 45.200 45.200 44.861 0.339 RESID 99 (G): H 7.710 7.710 7.394 0.316 RESID 100 (W): N 123.600 123.600 127.923 -4.323 RESID 100 (W): CB 52.300 52.300 28.156 24.144 RESID 100 (W): H 7.820 7.820 7.984 -0.164 RESID 101 (P): HA 3.930 3.930 4.191 -0.261 RESID 101 (P): C 175.600 175.600 175.538 0.062 RESID 101 (P): CA 62.600 62.600 63.835 -1.235 RESID 101 (P): CB 34.200 34.200 31.154 3.046 RESID 102 (L): N 122.800 122.800 120.839 1.961 RESID 102 (L): H 8.470 8.470 7.604 0.866 RESID 103 (A): HA 4.660 4.660 4.644 0.016 RESID 103 (A): C 177.100 177.100 177.359 -0.259 RESID 103 (A): CA 51.500 51.500 51.863 -0.363 RESID 103 (A): CB 21.700 21.700 20.485 1.215 RESID 104 (G): N 108.500 108.500 110.827 -2.327 RESID 104 (G): C 173.900 173.900 173.770 0.130 RESID 104 (G): CA 45.900 45.900 44.762 1.138 RESID 104 (G): H 8.700 8.700 8.371 0.329 RESID 105 (V): N 116.700 116.700 117.644 -0.944 RESID 105 (V): HA 4.220 4.220 3.955 0.265 RESID 105 (V): C 174.700 174.700 175.548 -0.848 RESID 105 (V): CA 61.000 61.000 61.476 -0.476 RESID 105 (V): CB 33.100 33.100 31.200 1.900 RESID 105 (V): H 7.660 7.660 7.708 -0.048 RESID 106 (D): N 125.100 125.100 130.409 -5.309 RESID 106 (D): HA 4.670 4.670 4.604 0.066 RESID 106 (D): C 176.500 176.500 175.487 1.013 RESID 106 (D): CA 54.000 54.000 54.908 -0.909 RESID 106 (D): CB 41.300 41.300 40.332 0.968 RESID 106 (D): H 8.600 8.600 8.390 0.210 RESID 107 (S): N 117.400 117.400 118.118 -0.718 RESID 107 (S): HA 4.320 4.320 4.368 -0.048 RESID 107 (S): C 175.400 175.400 176.585 -1.185 RESID 107 (S): CA 59.500 59.500 60.277 -0.777 RESID 107 (S): CB 63.200 63.200 63.642 -0.442 RESID 107 (S): H 8.560 8.560 8.184 0.376 RESID 108 (T): N 115.100 115.100 117.406 -2.306 RESID 108 (T): HA 4.260 4.260 4.114 0.146 RESID 108 (T): C 174.800 174.800 174.674 0.126 RESID 108 (T): CA 63.000 63.000 63.920 -0.920 RESID 108 (T): CB 69.300 69.300 68.885 0.415 RESID 108 (T): H 8.230 8.230 8.488 -0.258 RESID 109 (A): N 125.000 125.000 120.038 4.962 RESID 109 (A): HA 4.360 4.360 4.420 -0.060 RESID 109 (A): C 177.500 177.500 178.179 -0.679 RESID 109 (A): CA 52.500 52.500 51.809 0.691 RESID 109 (A): CB 19.100 19.100 18.424 0.676 RESID 109 (A): H 8.020 8.020 7.818 0.202 RESID 110 (L): N 119.400 119.400 119.161 0.239 RESID 110 (L): HA 4.350 4.350 4.123 0.227 RESID 110 (L): C 176.800 176.800 176.450 0.350 RESID 110 (L): CA 55.000 55.000 56.393 -1.393 RESID 110 (L): CB 42.000 42.000 41.673 0.327 RESID 110 (L): H 7.880 7.880 7.124 0.756 RESID 111 (N): N 118.700 118.700 117.426 1.274 RESID 111 (N): HA 4.730 4.730 4.746 -0.016 RESID 111 (N): C 173.600 173.600 173.806 -0.206 RESID 111 (N): CA 52.900 52.900 52.503 0.397 RESID 111 (N): CB 39.000 39.000 38.457 0.543 RESID 111 (N): H 8.230 8.230 7.707 0.523 N HA C CA CB H RESID 11 (T): -0.975 -0.024 -0.416 0.174 0.547 0.183 RESID 12 (L): -1.094 ----- 1.636 0.378 0.550 0.660 RESID 13 (E): -5.080 -0.274 0.780 0.082 -0.692 -0.050 RESID 14 (A): -0.337 ----- ----- 0.471 -0.625 0.122 RESID 15 (Q): -2.919 0.077 0.739 0.410 1.479 0.260 RESID 16 (T): -2.237 ----- -0.584 0.212 0.134 -0.261 RESID 17 (Q): -3.630 ----- 0.344 -1.670 0.312 -0.342 RESID 18 (G): 5.670 ----- ----- 0.394 ----- 0.676 RESID 19 (P): ----- 0.060 0.264 0.229 0.786 ----- RESID 20 (G): -4.527 ----- 0.021 -0.341 ----- 0.005 RESID 21 (S): -3.118 -0.295 2.012 1.078 -0.598 -0.043 RESID 22 (P): ----- -0.227 0.996 0.268 0.627 ----- RESID 23 (E): -2.385 -0.156 -0.491 1.300 0.050 0.620 RESID 24 (G): 1.534 ----- -0.373 -0.805 ----- -0.257 RESID 25 (V): 2.871 -0.098 ----- 1.100 -0.497 0.486 RESID 27 (P): ----- 0.116 0.428 0.218 1.193 ----- RESID 28 (T): -2.820 -0.163 -1.537 1.459 -0.172 0.316 RESID 29 (D): 1.823 -0.042 ----- -0.448 1.296 -0.331 RESID 30 (R): 1.718 -0.183 0.732 1.269 -1.817 0.627 RESID 31 (F): -0.013 ----- ----- ----- -0.524 0.008 RESID 32 (P): ----- -0.026 1.912 0.210 -0.039 ----- RESID 33 (L): 5.084 -0.352 ----- 1.200 -1.704 0.831 RESID 34 (L): -0.168 -0.287 -1.393 -0.673 -0.266 -0.430 RESID 35 (A): 0.217 -0.130 0.319 0.624 2.042 -0.368 RESID 36 (L): -0.639 -0.032 ----- -0.265 -0.331 0.106 RESID 37 (L): 1.623 0.145 0.684 0.205 2.095 0.369 RESID 38 (R): -1.706 -0.083 0.984 1.065 2.649 -0.211 RESID 39 (R): -1.914 0.059 0.257 -0.276 2.100 0.399 RESID 40 (T): -1.164 0.338 2.069 -2.178 1.102 -0.122 RESID 41 (L): -5.607 -0.052 3.463 0.603 2.545 0.432 RESID 42 (T): -1.909 0.331 -0.283 -0.336 -0.338 0.875 RESID 43 (E): -2.189 0.041 0.666 -1.018 -0.395 -0.081 RESID 44 (E): -0.469 0.089 0.800 0.825 -0.286 0.667 RESID 45 (Q): 1.212 0.061 -0.217 0.106 0.909 -0.065 RESID 46 (V): -0.207 -0.207 -0.663 0.579 0.080 0.197 RESID 47 (Q): -2.091 -0.029 0.250 -0.216 -0.663 -0.977 RESID 48 (E): 0.093 0.077 -0.313 -0.261 0.398 -0.131 RESID 49 (V): 0.474 -0.049 ----- 0.622 -0.419 0.502 RESID 50 (V): 2.779 -0.382 1.125 1.762 0.446 0.214 RESID 51 (A): -0.816 -0.221 0.542 0.324 -1.057 0.271 RESID 52 (K): -2.031 -0.288 0.692 0.639 0.344 0.128 RESID 53 (L): -0.518 -0.041 -1.429 -0.973 2.530 0.060 RESID 54 (T): -3.613 -0.769 -0.860 -0.970 1.273 -0.330 RESID 55 (D): 1.676 -0.207 ----- 0.094 0.191 -0.672 RESID 56 (P): ----- 0.151 -0.116 -0.693 -0.039 ----- RESID 57 (E): -2.297 ----- -2.338 0.969 0.054 0.131 RESID 58 (S): -0.011 0.006 0.819 1.452 6.251 -0.189 RESID 60 (A): -2.195 0.501 1.341 -0.959 1.040 0.147 RESID 61 (Q): -4.301 -0.108 -0.816 -2.872 0.064 -0.562 RESID 62 (I): 3.907 -0.010 -0.743 1.926 -0.495 -0.492 RESID 63 (D): -1.574 0.060 0.607 -2.032 -1.695 -0.438 RESID 64 (G): -3.239 ----- -0.183 -0.135 ----- -0.506 RESID 65 (V): 3.738 -0.076 -1.177 0.497 0.985 0.145 RESID 66 (V): 5.721 0.082 -0.286 0.028 0.008 0.121 RESID 67 (S): -0.911 0.635 ----- -1.259 0.018 1.363 RESID 68 (K): ----- ----- -0.276 ----- ----- ----- RESID 69 (D): -2.541 -0.096 0.942 0.396 0.503 -0.132 RESID 70 (E): 0.084 0.048 -0.874 -0.125 -0.589 -0.998 RESID 71 (I): -1.643 -0.287 -0.858 1.640 0.095 0.554 RESID 72 (E): -3.686 -0.250 -1.064 1.343 1.137 0.637 RESID 73 (K): -0.880 ----- -0.323 0.591 0.662 -0.085 RESID 74 (F): 0.304 0.032 1.175 -0.048 -0.627 0.694 RESID 75 (I): -1.456 0.202 -0.408 1.433 0.897 0.355 RESID 76 (A): 0.598 0.584 1.766 -0.420 0.459 -0.038 RESID 77 (D): -0.709 0.041 -0.067 0.432 0.059 0.102 RESID 78 (V): 0.198 -0.195 2.668 2.924 1.653 0.140 RESID 79 (T): -1.555 0.157 1.688 5.295 -4.172 1.084 RESID 80 (K): -3.440 -0.069 ----- -1.718 -4.527 0.908 RESID 81 (D): 2.990 0.534 -1.167 -5.620 4.160 -0.135 RESID 82 (E): 0.476 -0.321 ----- 1.073 -0.207 0.869 RESID 83 (P): ----- 0.098 0.453 0.237 1.675 ----- RESID 84 (T): -1.078 0.194 -0.740 0.189 0.974 1.046 RESID 85 (A): 0.150 0.012 1.318 -0.134 -0.522 0.169 RESID 86 (Q): -1.699 0.124 ----- -0.738 -0.062 0.356 RESID 87 (D): 2.230 0.231 -0.723 0.123 -0.779 0.166 RESID 88 (I): 0.795 -0.173 -0.483 0.459 0.474 -0.140 RESID 89 (S): -2.308 0.071 0.462 0.092 -0.092 -0.358 RESID 90 (R): 1.799 0.122 ----- 0.358 1.454 0.379 RESID 91 (V): -0.693 -0.184 -0.614 0.349 0.131 -0.168 RESID 92 (A): -0.257 0.005 -0.612 0.485 0.354 0.464 RESID 93 (S): -2.629 0.040 0.297 -0.230 -0.185 0.603 RESID 94 (R): 0.807 0.166 1.066 -0.337 -0.376 -0.552 RESID 95 (L): 4.579 0.009 0.148 0.293 0.858 0.257 RESID 96 (A): 0.735 0.150 2.597 0.716 -0.288 0.446 RESID 97 (A): 0.784 0.094 0.528 1.239 -0.595 0.228 RESID 98 (G): -2.893 ----- -1.341 0.065 ----- 0.100 RESID 99 (G): -2.033 ----- ----- 0.339 ----- 0.316 RESID 100 (W): -4.323 ----- ----- ----- 24.144 -0.164 RESID 101 (P): ----- -0.261 0.062 -1.235 3.046 ----- RESID 102 (L): 1.961 ----- ----- ----- ----- 0.866 RESID 103 (A): ----- 0.016 -0.259 -0.363 1.215 ----- RESID 104 (G): -2.327 ----- 0.130 1.138 ----- 0.329 RESID 105 (V): -0.944 0.265 -0.848 -0.476 1.900 -0.048 RESID 106 (D): -5.309 0.066 1.013 -0.909 0.968 0.210 RESID 107 (S): -0.718 -0.048 -1.185 -0.777 -0.442 0.376 RESID 108 (T): -2.306 0.146 0.126 -0.920 0.415 -0.258 RESID 109 (A): 4.962 -0.060 -0.679 0.691 0.676 0.202 RESID 110 (L): 0.239 0.227 0.350 -1.393 0.327 0.756 RESID 111 (N): 1.274 -0.016 -0.206 0.397 0.543 0.523 DATA CS_STAT_INFO N RMS: 2.503 ppm Count: 90 Average Difference: 0.545 +/- 2.457 ppm DATA CS_STAT_INFO HA RMS: 0.231 ppm Count: 98 Average Difference: -0.033 +/- 0.230 ppm DATA CS_STAT_INFO C RMS: 1.054 ppm Count: 83 Average Difference: -0.178 +/- 1.045 ppm DATA CS_STAT_INFO CA RMS: 1.222 ppm Count: 96 Average Difference: -0.121 +/- 1.223 ppm DATA CS_STAT_INFO CB RMS: 2.922 ppm Count: 90 Average Difference: -0.631 +/- 2.869 ppm DATA CS_STAT_INFO HN RMS: 0.478 ppm Count: 91 Average Difference: -0.163 +/- 0.452 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 10 (G): C 174.100 174.100 174.669 -0.569 RESID 10 (G): CA 45.300 45.300 44.107 1.193 RESID 10 (G): H 8.500 8.500 8.248 0.252 RESID 11 (T): N 113.700 113.700 112.076 1.624 RESID 11 (T): HA 4.350 4.350 4.175 0.175 RESID 11 (T): C 174.700 174.700 173.807 0.893 RESID 11 (T): CA 62.000 62.000 63.165 -1.165 RESID 11 (T): CB 69.800 69.800 68.734 1.067 RESID 11 (T): H 8.100 8.100 8.400 -0.300 RESID 12 (L): N 124.100 124.100 122.757 1.343 RESID 12 (L): C 177.600 177.600 176.451 1.149 RESID 12 (L): CA 55.400 55.400 54.348 1.052 RESID 12 (L): CB 42.000 42.000 43.097 -1.097 RESID 12 (L): H 8.380 8.380 7.727 0.653 RESID 13 (E): N 121.500 121.500 125.858 -4.358 RESID 13 (E): HA 4.220 4.220 4.524 -0.304 RESID 13 (E): C 176.300 176.300 175.430 0.870 RESID 13 (E): CA 56.900 56.900 54.855 2.045 RESID 13 (E): CB 29.600 29.600 30.902 -1.302 RESID 13 (E): H 8.440 8.440 8.353 0.087 RESID 14 (A): N 124.300 124.300 122.286 2.014 RESID 14 (A): CA 52.600 52.600 51.867 0.733 RESID 14 (A): CB 19.000 19.000 19.503 -0.503 RESID 14 (A): H 8.280 8.280 8.249 0.031 RESID 15 (Q): N 118.700 118.700 121.309 -2.609 RESID 15 (Q): HA 4.400 4.400 4.160 0.240 RESID 15 (Q): C 176.300 176.300 176.414 -0.114 RESID 15 (Q): CA 55.800 55.800 57.521 -1.721 RESID 15 (Q): CB 29.300 29.300 28.827 0.473 RESID 15 (Q): H 8.360 8.360 8.665 -0.305 RESID 16 (T): N 114.800 114.800 117.285 -2.485 RESID 16 (T): C 174.400 174.400 173.917 0.483 RESID 16 (T): CA 62.000 62.000 62.787 -0.787 RESID 16 (T): CB 69.700 69.700 67.457 2.243 RESID 16 (T): H 8.200 8.200 8.227 -0.027 RESID 17 (Q): N 122.200 122.200 124.619 -2.419 RESID 17 (Q): C 175.900 175.900 175.863 0.037 RESID 17 (Q): CA 55.500 55.500 56.278 -0.778 RESID 17 (Q): CB 29.600 29.600 28.253 1.347 RESID 17 (Q): H 8.430 8.430 8.275 0.155 RESID 18 (G): N 110.100 110.100 112.643 -2.543 RESID 18 (G): CA 44.500 44.500 44.843 -0.343 RESID 18 (G): H 8.360 8.360 7.777 0.583 RESID 19 (P): HA 4.460 4.460 4.489 -0.029 RESID 19 (P): C 177.700 177.700 177.047 0.653 RESID 19 (P): CA 63.600 63.600 63.061 0.539 RESID 19 (P): CB 31.900 31.900 32.109 -0.209 RESID 20 (G): N 109.600 109.600 112.145 -2.545 RESID 20 (G): C 174.100 174.100 173.677 0.423 RESID 20 (G): CA 45.200 45.200 45.469 -0.269 RESID 20 (G): H 8.630 8.630 8.788 -0.158 RESID 21 (S): N 115.300 115.300 116.025 -0.725 RESID 21 (S): HA 4.460 4.460 4.746 -0.286 RESID 21 (S): C 174.100 174.100 172.826 1.274 RESID 21 (S): CA 58.300 58.300 58.975 -0.675 RESID 21 (S): CB 63.900 63.900 63.221 0.679 RESID 21 (S): H 8.150 8.150 8.427 -0.277 RESID 22 (P): HA 4.440 4.440 4.554 -0.114 RESID 22 (P): C 176.800 176.800 175.715 1.085 RESID 22 (P): CA 63.100 63.100 62.879 0.221 RESID 22 (P): CB 32.100 32.100 30.327 1.773 RESID 23 (E): N 120.900 120.900 122.840 -1.940 RESID 23 (E): HA 4.280 4.280 4.311 -0.031 RESID 23 (E): C 177.000 177.000 177.407 -0.407 RESID 23 (E): CA 56.600 56.600 56.638 -0.038 RESID 23 (E): CB 30.400 30.400 30.416 -0.016 RESID 23 (E): H 8.630 8.630 8.194 0.436 RESID 24 (G): N 109.800 109.800 110.144 -0.344 RESID 24 (G): C 173.600 173.600 174.100 -0.500 RESID 24 (G): CA 45.100 45.100 45.129 -0.029 RESID 24 (G): H 8.450 8.450 8.796 -0.346 RESID 25 (V): N 120.600 120.600 117.682 2.918 RESID 25 (V): HA 4.460 4.460 4.654 -0.194 RESID 25 (V): CA 59.700 59.700 59.144 0.556 RESID 25 (V): CB 32.600 32.600 32.894 -0.294 RESID 25 (V): H 7.990 7.990 7.608 0.382 RESID 27 (P): HA 4.520 4.520 4.373 0.147 RESID 27 (P): C 177.200 177.200 176.142 1.058 RESID 27 (P): CA 63.100 63.100 63.379 -0.279 RESID 27 (P): CB 32.000 32.000 31.392 0.608 RESID 28 (T): N 113.000 113.000 116.453 -3.453 RESID 28 (T): HA 4.270 4.270 4.407 -0.137 RESID 28 (T): C 174.400 174.400 175.450 -1.050 RESID 28 (T): CA 62.000 62.000 60.906 1.094 RESID 28 (T): CB 69.700 69.700 70.040 -0.340 RESID 28 (T): H 8.160 8.160 7.861 0.299 RESID 29 (D): N 122.100 122.100 120.732 1.368 RESID 29 (D): HA 4.580 4.580 4.495 0.085 RESID 29 (D): CA 54.300 54.300 55.824 -1.524 RESID 29 (D): CB 40.900 40.900 41.135 -0.235 RESID 29 (D): H 8.290 8.290 8.631 -0.341 RESID 30 (R): N 120.300 120.300 119.087 1.213 RESID 30 (R): HA 4.190 4.190 4.291 -0.101 RESID 30 (R): C 175.600 175.600 175.618 -0.018 RESID 30 (R): CA 56.200 56.200 54.337 1.863 RESID 30 (R): CB 30.800 30.800 30.955 -0.155 RESID 30 (R): H 8.070 8.070 7.633 0.437 RESID 31 (F): N 120.500 120.500 120.891 -0.391 RESID 31 (F): CB 38.800 38.800 38.566 0.234 RESID 31 (F): H 8.240 8.240 8.281 -0.041 RESID 32 (P): HA 4.440 4.440 4.376 0.064 RESID 32 (P): C 177.200 177.200 175.628 1.572 RESID 32 (P): CA 63.400 63.400 63.421 -0.021 RESID 32 (P): CB 31.700 31.700 31.871 -0.171 RESID 33 (L): N 121.000 121.000 121.564 -0.564 RESID 33 (L): HA 4.330 4.330 4.376 -0.046 RESID 33 (L): CA 55.600 55.600 54.272 1.328 RESID 33 (L): CB 42.100 42.100 42.238 -0.138 RESID 33 (L): H 8.290 8.290 7.634 0.656 RESID 34 (L): N 122.100 122.100 124.320 -2.220 RESID 34 (L): HA 4.310 4.310 4.447 -0.137 RESID 34 (L): C 177.300 177.300 177.096 0.204 RESID 34 (L): CA 55.200 55.200 54.039 1.161 RESID 34 (L): CB 41.900 41.900 40.314 1.586 RESID 34 (L): H 8.110 8.110 8.847 -0.737 RESID 35 (A): N 123.400 123.400 121.540 1.860 RESID 35 (A): HA 4.280 4.280 4.322 -0.042 RESID 35 (A): C 177.600 177.600 177.467 0.133 RESID 35 (A): CA 52.700 52.700 52.018 0.682 RESID 35 (A): CB 18.800 18.800 18.932 -0.132 RESID 35 (A): H 8.140 8.140 7.752 0.388 RESID 36 (L): N 120.000 120.000 120.085 -0.085 RESID 36 (L): HA 4.260 4.260 4.506 -0.246 RESID 36 (L): CA 55.500 55.500 54.070 1.430 RESID 36 (L): CB 42.000 42.000 43.594 -1.594 RESID 36 (L): H 7.990 7.990 7.544 0.446 RESID 37 (L): N 122.700 122.700 125.146 -2.446 RESID 37 (L): HA 4.380 4.380 4.202 0.178 RESID 37 (L): C 177.100 177.100 176.880 0.220 RESID 37 (L): CA 55.000 55.000 56.118 -1.119 RESID 37 (L): CB 42.100 42.100 40.328 1.772 RESID 37 (L): H 8.190 8.190 8.509 -0.319 RESID 38 (R): N 121.600 121.600 124.545 -2.945 RESID 38 (R): HA 4.470 4.470 4.813 -0.343 RESID 38 (R): C 176.200 176.200 175.706 0.494 RESID 38 (R): CA 55.100 55.100 54.061 1.039 RESID 38 (R): CB 31.200 31.200 31.806 -0.606 RESID 38 (R): H 8.040 8.040 7.820 0.220 RESID 39 (R): N 123.600 123.600 117.966 5.634 RESID 39 (R): HA 4.370 4.370 4.348 0.022 RESID 39 (R): C 175.500 175.500 177.161 -1.661 RESID 39 (R): CA 56.700 56.700 57.249 -0.549 RESID 39 (R): CB 31.200 31.200 30.723 0.477 RESID 39 (R): H 8.840 8.840 8.374 0.466 RESID 40 (T): N 113.900 113.900 112.675 1.225 RESID 40 (T): HA 4.770 4.770 4.213 0.557 RESID 40 (T): C 175.300 175.300 173.926 1.374 RESID 40 (T): CA 59.500 59.500 62.131 -2.631 RESID 40 (T): CB 71.700 71.700 68.894 2.806 RESID 40 (T): H 8.150 8.150 7.792 0.358 RESID 41 (L): N 123.100 123.100 129.151 -6.051 RESID 41 (L): HA 4.470 4.470 4.403 0.067 RESID 41 (L): C 179.700 179.700 177.146 2.554 RESID 41 (L): CA 54.900 54.900 54.225 0.675 RESID 41 (L): CB 43.000 43.000 40.863 2.137 RESID 41 (L): H 9.480 9.480 8.605 0.875 RESID 42 (T): N 115.100 115.100 118.749 -3.649 RESID 42 (T): HA 4.580 4.580 4.176 0.404 RESID 42 (T): C 175.400 175.400 175.284 0.116 RESID 42 (T): CA 60.900 60.900 62.440 -1.540 RESID 42 (T): CB 70.600 70.600 70.804 -0.204 RESID 42 (T): H 8.790 8.790 7.773 1.017 RESID 43 (E): N 121.400 121.400 125.527 -4.127 RESID 43 (E): HA 4.020 4.020 3.963 0.057 RESID 43 (E): C 179.100 179.100 178.249 0.851 RESID 43 (E): CA 59.700 59.700 60.187 -0.487 RESID 43 (E): CB 28.900 28.900 29.695 -0.795 RESID 43 (E): H 9.020 9.020 8.364 0.656 RESID 44 (E): N 118.300 118.300 117.793 0.507 RESID 44 (E): HA 4.020 4.020 3.941 0.079 RESID 44 (E): C 179.700 179.700 178.945 0.755 RESID 44 (E): CA 60.200 60.200 59.444 0.756 RESID 44 (E): CB 29.000 29.000 29.085 -0.085 RESID 44 (E): H 8.810 8.810 8.736 0.074 RESID 45 (Q): N 119.300 119.300 118.606 0.694 RESID 45 (Q): HA 4.220 4.220 4.279 -0.059 RESID 45 (Q): C 178.500 178.500 178.824 -0.324 RESID 45 (Q): CA 58.300 58.300 58.528 -0.228 RESID 45 (Q): CB 29.200 29.200 28.628 0.572 RESID 45 (Q): H 7.800 7.800 7.716 0.084 RESID 46 (V): N 121.000 121.000 120.652 0.348 RESID 46 (V): HA 3.400 3.400 3.561 -0.161 RESID 46 (V): C 177.500 177.500 178.253 -0.753 RESID 46 (V): CA 67.600 67.600 66.692 0.909 RESID 46 (V): CB 31.300 31.300 31.304 -0.004 RESID 46 (V): H 8.420 8.420 8.187 0.233 RESID 47 (Q): N 115.900 115.900 118.152 -2.252 RESID 47 (Q): HA 3.890 3.890 3.984 -0.094 RESID 47 (Q): C 178.500 178.500 178.505 -0.005 RESID 47 (Q): CA 58.800 58.800 59.191 -0.391 RESID 47 (Q): CB 27.700 27.700 28.486 -0.786 RESID 47 (Q): H 7.470 7.470 8.517 -1.047 RESID 48 (E): N 121.400 121.400 121.156 0.244 RESID 48 (E): HA 4.120 4.120 4.084 0.036 RESID 48 (E): C 178.500 178.500 178.910 -0.410 RESID 48 (E): CA 59.300 59.300 59.545 -0.245 RESID 48 (E): CB 29.800 29.800 29.230 0.570 RESID 48 (E): H 7.940 7.940 8.131 -0.191 RESID 49 (V): N 120.300 120.300 120.496 -0.196 RESID 49 (V): HA 3.590 3.590 3.719 -0.129 RESID 49 (V): CA 67.200 67.200 66.683 0.517 RESID 49 (V): CB 31.500 31.500 31.881 -0.381 RESID 49 (V): H 8.580 8.580 8.205 0.375 RESID 50 (V): N 118.700 118.700 116.132 2.568 RESID 50 (V): HA 3.220 3.220 3.638 -0.418 RESID 50 (V): C 178.600 178.600 177.477 1.123 RESID 50 (V): CA 67.500 67.500 66.148 1.352 RESID 50 (V): CB 31.400 31.400 31.260 0.140 RESID 50 (V): H 8.350 8.350 8.149 0.201 RESID 51 (A): N 123.200 123.200 123.561 -0.361 RESID 51 (A): HA 3.830 3.830 4.130 -0.300 RESID 51 (A): C 180.100 180.100 179.150 0.950 RESID 51 (A): CA 55.300 55.300 54.872 0.428 RESID 51 (A): CB 17.700 17.700 18.733 -1.033 RESID 51 (A): H 8.320 8.320 8.253 0.067 RESID 52 (K): N 117.200 117.200 117.893 -0.693 RESID 52 (K): HA 4.120 4.120 4.273 -0.153 RESID 52 (K): C 180.200 180.200 178.995 1.205 RESID 52 (K): CA 59.200 59.200 58.671 0.529 RESID 52 (K): CB 32.700 32.700 33.042 -0.342 RESID 52 (K): H 8.170 8.170 7.943 0.227 RESID 53 (L): N 118.600 118.600 121.485 -2.885 RESID 53 (L): HA 3.390 3.390 3.355 0.035 RESID 53 (L): C 176.300 176.300 177.541 -1.241 RESID 53 (L): CA 56.300 56.300 57.185 -0.885 RESID 53 (L): CB 44.300 44.300 41.094 3.205 RESID 53 (L): H 8.170 8.170 8.485 -0.315 RESID 54 (T): N 103.000 103.000 108.982 -5.982 RESID 54 (T): HA 3.490 3.490 4.129 -0.639 RESID 54 (T): C 173.600 173.600 175.363 -1.763 RESID 54 (T): CA 60.800 60.800 63.184 -2.385 RESID 54 (T): CB 69.700 69.700 68.339 1.361 RESID 54 (T): H 6.990 6.990 7.885 -0.895 RESID 55 (D): N 126.400 126.400 123.258 3.142 RESID 55 (D): HA 4.630 4.630 4.977 -0.347 RESID 55 (D): CA 52.600 52.600 51.069 1.531 RESID 55 (D): CB 42.200 42.200 42.718 -0.518 RESID 55 (D): H 6.900 6.900 7.713 -0.813 RESID 56 (P): HA 4.340 4.340 4.351 -0.011 RESID 56 (P): C 178.500 178.500 178.085 0.415 RESID 56 (P): CA 65.100 65.100 64.212 0.888 RESID 56 (P): CB 32.100 32.100 32.278 -0.178 RESID 57 (E): N 115.700 115.700 120.269 -4.569 RESID 57 (E): C 176.300 176.300 178.266 -1.966 RESID 57 (E): CA 59.600 59.600 59.498 0.102 RESID 57 (E): CB 29.400 29.400 29.651 -0.251 RESID 57 (E): H 8.640 8.640 8.225 0.415 RESID 58 (S): N 115.000 115.000 115.572 -0.572 RESID 58 (S): HA 4.260 4.260 4.252 0.008 RESID 58 (S): C 177.400 177.400 177.173 0.227 RESID 58 (S): CA 62.900 62.900 62.006 0.894 RESID 58 (S): CB 69.300 69.300 63.316 5.984 RESID 58 (S): H 8.180 8.180 8.823 -0.643 RESID 60 (A): N 123.000 123.000 123.825 -0.825 RESID 60 (A): HA 4.630 4.630 4.123 0.507 RESID 60 (A): C 180.600 180.600 179.411 1.189 RESID 60 (A): CA 53.600 53.600 54.555 -0.955 RESID 60 (A): CB 19.200 19.200 18.340 0.860 RESID 60 (A): H 8.020 8.020 7.524 0.496 RESID 61 (Q): N 114.000 114.000 118.511 -4.511 RESID 61 (Q): HA 4.020 4.020 4.121 -0.101 RESID 61 (Q): C 176.900 176.900 177.855 -0.955 RESID 61 (Q): CA 54.900 54.900 57.923 -3.023 RESID 61 (Q): CB 28.500 28.500 28.313 0.187 RESID 61 (Q): H 7.500 7.500 7.672 -0.172 RESID 62 (I): N 123.900 123.900 120.153 3.747 RESID 62 (I): HA 3.780 3.780 3.861 -0.081 RESID 62 (I): C 176.800 176.800 177.539 -0.739 RESID 62 (I): CA 65.900 65.900 63.841 2.059 RESID 62 (I): CB 37.700 37.700 37.671 0.029 RESID 62 (I): H 7.240 7.240 7.770 -0.530 RESID 63 (D): N 114.100 114.100 117.248 -3.148 RESID 63 (D): HA 4.810 4.810 4.751 0.059 RESID 63 (D): C 177.500 177.500 176.970 0.530 RESID 63 (D): CA 51.700 51.700 54.263 -2.563 RESID 63 (D): CB 40.300 40.300 42.533 -2.233 RESID 63 (D): H 7.860 7.860 7.964 -0.104 RESID 64 (G): N 104.800 104.800 107.428 -2.628 RESID 64 (G): C 173.400 173.400 174.106 -0.706 RESID 64 (G): CA 45.900 45.900 46.193 -0.293 RESID 64 (G): H 7.860 7.860 8.261 -0.401 RESID 65 (V): N 117.700 117.700 120.474 -2.774 RESID 65 (V): HA 4.500 4.500 4.274 0.227 RESID 65 (V): C 173.300 173.300 174.985 -1.685 RESID 65 (V): CA 60.100 60.100 61.459 -1.359 RESID 65 (V): CB 36.100 36.100 34.837 1.263 RESID 65 (V): H 7.550 7.550 7.527 0.023 RESID 66 (V): N 129.500 129.500 127.863 1.637 RESID 66 (V): HA 4.730 4.730 4.237 0.493 RESID 66 (V): C 174.300 174.300 175.204 -0.904 RESID 66 (V): CA 61.500 61.500 62.452 -0.952 RESID 66 (V): CB 31.800 31.800 31.452 0.348 RESID 66 (V): H 8.540 8.540 8.570 -0.030 RESID 67 (S): N 123.500 123.500 124.676 -1.176 RESID 67 (S): HA 5.510 5.510 4.785 0.725 RESID 67 (S): CA 55.700 55.700 56.919 -1.219 RESID 67 (S): CB 66.100 66.100 66.528 -0.428 RESID 67 (S): H 9.370 9.370 8.030 1.340 RESID 68 (K): C 177.100 177.100 177.866 -0.766 RESID 69 (D): N 114.800 114.800 117.420 -2.620 RESID 69 (D): HA 4.450 4.450 4.516 -0.066 RESID 69 (D): C 178.800 178.800 177.956 0.844 RESID 69 (D): CA 56.900 56.900 56.627 0.273 RESID 69 (D): CB 40.400 40.400 39.874 0.526 RESID 69 (D): H 8.420 8.420 8.691 -0.271 RESID 70 (E): N 120.300 120.300 119.626 0.674 RESID 70 (E): HA 4.150 4.150 4.070 0.080 RESID 70 (E): C 178.000 178.000 178.527 -0.527 RESID 70 (E): CA 59.200 59.200 58.972 0.228 RESID 70 (E): CB 28.600 28.600 29.180 -0.580 RESID 70 (E): H 7.600 7.600 8.075 -0.475 RESID 71 (I): N 119.100 119.100 120.785 -1.685 RESID 71 (I): HA 3.430 3.430 3.623 -0.193 RESID 71 (I): C 177.300 177.300 178.217 -0.917 RESID 71 (I): CA 67.300 67.300 65.451 1.849 RESID 71 (I): CB 37.800 37.800 37.559 0.241 RESID 71 (I): H 8.050 8.050 8.156 -0.106 RESID 72 (E): N 116.200 116.200 119.644 -3.444 RESID 72 (E): HA 3.650 3.650 3.925 -0.275 RESID 72 (E): C 178.000 178.000 179.068 -1.068 RESID 72 (E): CA 61.000 61.000 59.793 1.207 RESID 72 (E): CB 30.200 30.200 29.074 1.126 RESID 72 (E): H 8.460 8.460 7.903 0.557 RESID 73 (K): N 118.600 118.600 120.270 -1.670 RESID 73 (K): C 179.000 179.000 179.428 -0.428 RESID 73 (K): CA 59.400 59.400 58.991 0.409 RESID 73 (K): CB 32.600 32.600 32.091 0.509 RESID 73 (K): H 8.020 8.020 7.746 0.274 RESID 74 (F): N 118.500 118.500 118.738 -0.238 RESID 74 (F): HA 4.320 4.320 4.304 0.016 RESID 74 (F): C 179.400 179.400 178.169 1.231 RESID 74 (F): CA 61.300 61.300 61.200 0.100 RESID 74 (F): CB 38.300 38.300 38.952 -0.652 RESID 74 (F): H 8.870 8.870 8.351 0.519 RESID 75 (I): N 119.000 119.000 119.909 -0.909 RESID 75 (I): HA 3.770 3.770 3.651 0.119 RESID 75 (I): C 177.900 177.900 178.316 -0.416 RESID 75 (I): CA 66.800 66.800 65.160 1.640 RESID 75 (I): CB 38.500 38.500 37.701 0.799 RESID 75 (I): H 8.570 8.570 8.365 0.205 RESID 76 (A): N 122.200 122.200 121.922 0.278 RESID 76 (A): HA 4.570 4.570 3.948 0.622 RESID 76 (A): C 181.000 181.000 179.267 1.733 RESID 76 (A): CA 54.600 54.600 55.159 -0.559 RESID 76 (A): CB 18.400 18.400 17.877 0.523 RESID 76 (A): H 8.230 8.230 8.358 -0.128 RESID 77 (D): N 117.200 117.200 117.799 -0.599 RESID 77 (D): HA 4.440 4.440 4.404 0.036 RESID 77 (D): C 177.200 177.200 177.339 -0.139 RESID 77 (D): CA 56.700 56.700 56.333 0.367 RESID 77 (D): CB 41.100 41.100 41.096 0.004 RESID 77 (D): H 7.900 7.900 7.709 0.191 RESID 78 (V): N 118.100 118.100 118.554 -0.454 RESID 78 (V): HA 3.970 3.970 4.147 -0.177 RESID 78 (V): C 177.800 177.800 175.381 2.419 RESID 78 (V): CA 64.800 64.800 61.961 2.839 RESID 78 (V): CB 32.700 32.700 30.480 2.220 RESID 78 (V): H 7.730 7.730 7.655 0.075 RESID 79 (T): N 109.800 109.800 111.037 -1.237 RESID 79 (T): HA 4.100 4.100 3.884 0.216 RESID 79 (T): C 175.700 175.700 174.815 0.885 RESID 79 (T): CA 69.400 69.400 64.397 5.003 RESID 79 (T): CB 63.100 63.100 67.249 -4.149 RESID 79 (T): H 8.830 8.830 7.714 1.116 RESID 80 (K): N 115.700 115.700 120.838 -5.138 RESID 80 (K): HA 4.010 4.010 4.280 -0.270 RESID 80 (K): CA 55.700 55.700 57.285 -1.585 RESID 80 (K): CB 28.400 28.400 32.794 -4.394 RESID 80 (K): H 8.440 8.440 7.572 0.868 RESID 81 (D): N 119.600 119.600 117.368 2.232 RESID 81 (D): HA 4.850 4.850 4.311 0.539 RESID 81 (D): C 174.400 174.400 175.403 -1.003 RESID 81 (D): CA 51.200 51.200 56.981 -5.781 RESID 81 (D): CB 44.400 44.400 39.890 4.510 RESID 81 (D): H 8.140 8.140 7.985 0.155 RESID 82 (E): N 120.500 120.500 122.154 -1.654 RESID 82 (E): HA 4.450 4.450 4.772 -0.322 RESID 82 (E): CA 54.200 54.200 53.374 0.826 RESID 82 (E): CB 29.900 29.900 30.888 -0.988 RESID 82 (E): H 8.810 8.810 8.000 0.810 RESID 83 (P): HA 4.650 4.650 4.628 0.022 RESID 83 (P): C 176.900 176.900 176.312 0.588 RESID 83 (P): CA 62.400 62.400 63.013 -0.613 RESID 83 (P): CB 32.600 32.600 31.247 1.353 RESID 84 (T): N 115.300 115.300 118.516 -3.216 RESID 84 (T): HA 4.590 4.590 4.363 0.227 RESID 84 (T): C 175.000 175.000 176.041 -1.041 RESID 84 (T): CA 59.800 59.800 59.349 0.451 RESID 84 (T): CB 71.700 71.700 70.492 1.208 RESID 84 (T): H 9.550 9.550 8.918 0.632 RESID 85 (A): N 124.400 124.400 126.168 -1.768 RESID 85 (A): HA 4.060 4.060 4.030 0.030 RESID 85 (A): C 180.900 180.900 179.458 1.442 RESID 85 (A): CA 55.300 55.300 55.462 -0.162 RESID 85 (A): CB 18.000 18.000 18.512 -0.512 RESID 85 (A): H 8.970 8.970 8.874 0.096 RESID 86 (Q): N 116.500 116.500 118.121 -1.621 RESID 86 (Q): HA 4.120 4.120 3.975 0.145 RESID 86 (Q): CA 58.900 58.900 59.375 -0.475 RESID 86 (Q): CB 28.100 28.100 28.347 -0.247 RESID 86 (Q): H 8.680 8.680 8.123 0.557 RESID 87 (D): N 122.300 122.300 120.347 1.953 RESID 87 (D): HA 4.600 4.600 4.387 0.213 RESID 87 (D): C 178.200 178.200 178.765 -0.565 RESID 87 (D): CA 57.800 57.800 57.384 0.416 RESID 87 (D): CB 39.700 39.700 40.384 -0.684 RESID 87 (D): H 7.820 7.820 7.600 0.220 RESID 88 (I): N 120.900 120.900 119.692 1.208 RESID 88 (I): HA 3.480 3.480 3.685 -0.205 RESID 88 (I): C 177.800 177.800 178.063 -0.263 RESID 88 (I): CA 65.800 65.800 64.689 1.111 RESID 88 (I): CB 38.300 38.300 37.688 0.612 RESID 88 (I): H 8.160 8.160 8.265 -0.105 RESID 89 (S): N 113.200 113.200 115.672 -2.472 RESID 89 (S): HA 4.240 4.240 4.097 0.143 RESID 89 (S): C 177.200 177.200 176.743 0.457 RESID 89 (S): CA 61.700 61.700 62.169 -0.469 RESID 89 (S): CB 62.700 62.700 63.012 -0.312 RESID 89 (S): H 7.970 7.970 8.273 -0.303 RESID 90 (R): N 123.100 123.100 121.437 1.663 RESID 90 (R): HA 4.110 4.110 3.978 0.133 RESID 90 (R): CA 59.900 59.900 59.485 0.415 RESID 90 (R): CB 31.700 31.700 30.292 1.408 RESID 90 (R): H 8.450 8.450 7.987 0.463 RESID 91 (V): N 119.200 119.200 120.058 -0.858 RESID 91 (V): HA 3.430 3.430 3.613 -0.183 RESID 91 (V): C 177.300 177.300 177.889 -0.589 RESID 91 (V): CA 66.800 66.800 66.972 -0.172 RESID 91 (V): CB 31.700 31.700 31.490 0.210 RESID 91 (V): H 8.140 8.140 8.292 -0.152 RESID 92 (A): N 121.100 121.100 120.534 0.566 RESID 92 (A): HA 3.960 3.960 3.957 0.003 RESID 92 (A): C 179.200 179.200 179.953 -0.753 RESID 92 (A): CA 55.900 55.900 55.284 0.616 RESID 92 (A): CB 18.400 18.400 17.892 0.508 RESID 92 (A): H 9.020 9.020 8.389 0.631 RESID 93 (S): N 112.100 112.100 114.404 -2.304 RESID 93 (S): HA 4.240 4.240 4.173 0.067 RESID 93 (S): C 177.300 177.300 176.914 0.386 RESID 93 (S): CA 62.000 62.000 61.490 0.510 RESID 93 (S): CB 62.700 62.700 62.937 -0.237 RESID 93 (S): H 8.730 8.730 7.971 0.759 RESID 94 (R): N 122.500 122.500 120.934 1.566 RESID 94 (R): HA 4.260 4.260 4.004 0.256 RESID 94 (R): C 179.900 179.900 179.081 0.819 RESID 94 (R): CA 57.800 57.800 58.179 -0.379 RESID 94 (R): CB 29.200 29.200 29.669 -0.469 RESID 94 (R): H 7.520 7.520 7.999 -0.479 RESID 95 (L): N 121.500 121.500 116.626 4.874 RESID 95 (L): HA 4.240 4.240 4.099 0.141 RESID 95 (L): C 179.000 179.000 178.636 0.364 RESID 95 (L): CA 58.100 58.100 57.544 0.556 RESID 95 (L): CB 41.800 41.800 40.688 1.112 RESID 95 (L): H 8.350 8.350 8.071 0.279 RESID 96 (A): N 121.900 121.900 121.811 0.089 RESID 96 (A): HA 4.320 4.320 3.936 0.384 RESID 96 (A): C 182.200 182.200 179.780 2.420 RESID 96 (A): CA 55.100 55.100 54.786 0.314 RESID 96 (A): CB 18.000 18.000 17.954 0.046 RESID 96 (A): H 8.740 8.740 8.062 0.678 RESID 97 (A): N 121.400 121.400 119.174 2.226 RESID 97 (A): HA 4.230 4.230 4.050 0.180 RESID 97 (A): C 179.200 179.200 178.413 0.787 RESID 97 (A): CA 54.600 54.600 53.096 1.504 RESID 97 (A): CB 18.000 18.000 18.746 -0.746 RESID 97 (A): H 8.190 8.190 7.553 0.637 RESID 98 (G): N 103.500 103.500 105.043 -1.543 RESID 98 (G): C 173.700 173.700 174.900 -1.200 RESID 98 (G): CA 44.800 44.800 44.637 0.163 RESID 98 (G): H 7.710 7.710 7.746 -0.036 RESID 99 (G): N 107.600 107.600 109.662 -2.062 RESID 99 (G): CA 45.200 45.200 43.692 1.508 RESID 99 (G): H 7.710 7.710 7.217 0.493 RESID 100 (W): N 123.600 123.600 123.889 -0.289 RESID 100 (W): CB 52.300 52.300 28.649 23.651 RESID 100 (W): H 7.820 7.820 7.973 -0.153 RESID 101 (P): HA 3.930 3.930 4.490 -0.560 RESID 101 (P): C 175.600 175.600 175.684 -0.084 RESID 101 (P): CA 62.600 62.600 63.246 -0.646 RESID 101 (P): CB 34.200 34.200 32.671 1.529 RESID 102 (L): N 122.800 122.800 120.079 2.721 RESID 102 (L): H 8.470 8.470 7.660 0.810 RESID 103 (A): HA 4.660 4.660 4.746 -0.086 RESID 103 (A): C 177.100 177.100 176.535 0.565 RESID 103 (A): CA 51.500 51.500 52.132 -0.632 RESID 103 (A): CB 21.700 21.700 20.101 1.599 RESID 104 (G): N 108.500 108.500 111.601 -3.101 RESID 104 (G): C 173.900 173.900 174.075 -0.175 RESID 104 (G): CA 45.900 45.900 45.361 0.539 RESID 104 (G): H 8.700 8.700 8.356 0.344 RESID 105 (V): N 116.700 116.700 120.760 -4.060 RESID 105 (V): HA 4.220 4.220 4.087 0.133 RESID 105 (V): C 174.700 174.700 174.232 0.468 RESID 105 (V): CA 61.000 61.000 62.857 -1.857 RESID 105 (V): CB 33.100 33.100 32.297 0.803 RESID 105 (V): H 7.660 7.660 8.029 -0.369 RESID 106 (D): N 125.100 125.100 123.408 1.692 RESID 106 (D): HA 4.670 4.670 4.912 -0.242 RESID 106 (D): C 176.500 176.500 174.917 1.583 RESID 106 (D): CA 54.000 54.000 53.272 0.728 RESID 106 (D): CB 41.300 41.300 42.789 -1.489 RESID 106 (D): H 8.600 8.600 8.167 0.433 RESID 107 (S): N 117.400 117.400 116.128 1.272 RESID 107 (S): HA 4.320 4.320 4.581 -0.261 RESID 107 (S): C 175.400 175.400 175.997 -0.597 RESID 107 (S): CA 59.500 59.500 59.862 -0.362 RESID 107 (S): CB 63.200 63.200 64.004 -0.804 RESID 107 (S): H 8.560 8.560 8.554 0.006 RESID 108 (T): N 115.100 115.100 118.410 -3.310 RESID 108 (T): HA 4.260 4.260 4.114 0.146 RESID 108 (T): C 174.800 174.800 176.420 -1.620 RESID 108 (T): CA 63.000 63.000 64.920 -1.920 RESID 108 (T): CB 69.300 69.300 68.486 0.814 RESID 108 (T): H 8.230 8.230 7.709 0.521 RESID 109 (A): N 125.000 125.000 122.684 2.316 RESID 109 (A): HA 4.360 4.360 4.331 0.029 RESID 109 (A): C 177.500 177.500 177.642 -0.142 RESID 109 (A): CA 52.500 52.500 53.153 -0.653 RESID 109 (A): CB 19.100 19.100 18.399 0.701 RESID 109 (A): H 8.020 8.020 8.474 -0.454 RESID 110 (L): N 119.400 119.400 117.865 1.535 RESID 110 (L): HA 4.350 4.350 4.610 -0.260 RESID 110 (L): C 176.800 176.800 175.844 0.956 RESID 110 (L): CA 55.000 55.000 54.745 0.255 RESID 110 (L): CB 42.000 42.000 42.382 -0.382 RESID 110 (L): H 7.880 7.880 7.381 0.499 RESID 111 (N): N 118.700 118.700 118.312 0.388 RESID 111 (N): HA 4.730 4.730 4.813 -0.083 RESID 111 (N): C 173.600 173.600 173.453 0.147 RESID 111 (N): CA 52.900 52.900 52.962 -0.062 RESID 111 (N): CB 39.000 39.000 39.706 -0.706 RESID 111 (N): H 8.230 8.230 7.480 0.750 N HA C CA CB H RESID 11 (T): 1.624 0.175 0.893 -1.165 1.067 -0.300 RESID 12 (L): 1.343 ----- 1.149 1.052 -1.097 0.653 RESID 13 (E): -4.358 -0.304 0.870 2.045 -1.302 0.087 RESID 14 (A): 2.014 ----- ----- 0.733 -0.503 0.031 RESID 15 (Q): -2.609 0.240 -0.114 -1.721 0.473 -0.305 RESID 16 (T): -2.485 ----- 0.483 -0.787 2.243 -0.027 RESID 17 (Q): -2.419 ----- 0.037 -0.778 1.347 0.155 RESID 18 (G): -2.543 ----- ----- -0.343 ----- 0.583 RESID 19 (P): ----- -0.029 0.653 0.539 -0.209 ----- RESID 20 (G): -2.545 ----- 0.423 -0.269 ----- -0.158 RESID 21 (S): -0.725 -0.286 1.274 -0.675 0.679 -0.277 RESID 22 (P): ----- -0.114 1.085 0.221 1.773 ----- RESID 23 (E): -1.940 -0.031 -0.407 -0.038 -0.016 0.436 RESID 24 (G): -0.344 ----- -0.500 -0.029 ----- -0.346 RESID 25 (V): 2.918 -0.194 ----- 0.556 -0.294 0.382 RESID 27 (P): ----- 0.147 1.058 -0.279 0.608 ----- RESID 28 (T): -3.453 -0.137 -1.050 1.094 -0.340 0.299 RESID 29 (D): 1.368 0.085 ----- -1.524 -0.235 -0.341 RESID 30 (R): 1.213 -0.101 -0.018 1.863 -0.155 0.437 RESID 31 (F): -0.391 ----- ----- ----- 0.234 -0.041 RESID 32 (P): ----- 0.064 1.572 -0.021 -0.171 ----- RESID 33 (L): -0.564 -0.046 ----- 1.328 -0.138 0.656 RESID 34 (L): -2.220 -0.137 0.204 1.161 1.586 -0.737 RESID 35 (A): 1.860 -0.042 0.133 0.682 -0.132 0.388 RESID 36 (L): -0.085 -0.246 ----- 1.430 -1.594 0.446 RESID 37 (L): -2.446 0.178 0.220 -1.119 1.772 -0.319 RESID 38 (R): -2.945 -0.343 0.494 1.039 -0.606 0.220 RESID 39 (R): 5.634 0.022 -1.661 -0.549 0.477 0.466 RESID 40 (T): 1.225 0.557 1.374 -2.631 2.806 0.358 RESID 41 (L): -6.051 0.067 2.554 0.675 2.137 0.875 RESID 42 (T): -3.649 0.404 0.116 -1.540 -0.204 1.017 RESID 43 (E): -4.127 0.057 0.851 -0.487 -0.795 0.656 RESID 44 (E): 0.507 0.079 0.755 0.756 -0.085 0.074 RESID 45 (Q): 0.694 -0.059 -0.324 -0.228 0.572 0.084 RESID 46 (V): 0.348 -0.161 -0.753 0.909 -0.004 0.233 RESID 47 (Q): -2.252 -0.094 -0.005 -0.391 -0.786 -1.047 RESID 48 (E): 0.244 0.036 -0.410 -0.245 0.570 -0.191 RESID 49 (V): -0.196 -0.129 ----- 0.517 -0.381 0.375 RESID 50 (V): 2.568 -0.418 1.123 1.352 0.140 0.201 RESID 51 (A): -0.361 -0.300 0.950 0.428 -1.033 0.067 RESID 52 (K): -0.693 -0.153 1.205 0.529 -0.342 0.227 RESID 53 (L): -2.885 0.035 -1.241 -0.885 3.205 -0.315 RESID 54 (T): -5.982 -0.639 -1.763 -2.385 1.361 -0.895 RESID 55 (D): 3.142 -0.347 ----- 1.531 -0.518 -0.813 RESID 56 (P): ----- -0.011 0.415 0.888 -0.178 ----- RESID 57 (E): -4.569 ----- -1.966 0.102 -0.251 0.415 RESID 58 (S): -0.572 0.008 0.227 0.894 5.984 -0.643 RESID 60 (A): -0.825 0.507 1.189 -0.955 0.860 0.496 RESID 61 (Q): -4.511 -0.101 -0.955 -3.023 0.187 -0.172 RESID 62 (I): 3.747 -0.081 -0.739 2.059 0.029 -0.530 RESID 63 (D): -3.148 0.059 0.530 -2.563 -2.233 -0.104 RESID 64 (G): -2.628 ----- -0.706 -0.293 ----- -0.401 RESID 65 (V): -2.774 0.227 -1.685 -1.359 1.263 0.023 RESID 66 (V): 1.637 0.493 -0.904 -0.952 0.348 -0.030 RESID 67 (S): -1.176 0.725 ----- -1.219 -0.428 1.340 RESID 68 (K): ----- ----- -0.766 ----- ----- ----- RESID 69 (D): -2.620 -0.066 0.844 0.273 0.526 -0.271 RESID 70 (E): 0.674 0.080 -0.527 0.228 -0.580 -0.475 RESID 71 (I): -1.685 -0.193 -0.917 1.849 0.241 -0.106 RESID 72 (E): -3.444 -0.275 -1.068 1.207 1.126 0.557 RESID 73 (K): -1.670 ----- -0.428 0.409 0.509 0.274 RESID 74 (F): -0.238 0.016 1.231 0.100 -0.652 0.519 RESID 75 (I): -0.909 0.119 -0.416 1.640 0.799 0.205 RESID 76 (A): 0.278 0.622 1.733 -0.559 0.523 -0.128 RESID 77 (D): -0.599 0.036 -0.139 0.367 0.004 0.191 RESID 78 (V): -0.454 -0.177 2.419 2.839 2.220 0.075 RESID 79 (T): -1.237 0.216 0.885 5.003 -4.149 1.116 RESID 80 (K): -5.138 -0.270 ----- -1.585 -4.394 0.868 RESID 81 (D): 2.232 0.539 -1.003 -5.781 4.510 0.155 RESID 82 (E): -1.654 -0.322 ----- 0.826 -0.988 0.810 RESID 83 (P): ----- 0.022 0.588 -0.613 1.353 ----- RESID 84 (T): -3.216 0.227 -1.041 0.451 1.208 0.632 RESID 85 (A): -1.768 0.030 1.442 -0.162 -0.512 0.096 RESID 86 (Q): -1.621 0.145 ----- -0.475 -0.247 0.557 RESID 87 (D): 1.953 0.213 -0.565 0.416 -0.684 0.220 RESID 88 (I): 1.208 -0.205 -0.263 1.111 0.612 -0.105 RESID 89 (S): -2.472 0.143 0.457 -0.469 -0.312 -0.303 RESID 90 (R): 1.663 0.133 ----- 0.415 1.408 0.463 RESID 91 (V): -0.858 -0.183 -0.589 -0.172 0.210 -0.152 RESID 92 (A): 0.566 0.003 -0.753 0.616 0.508 0.631 RESID 93 (S): -2.304 0.067 0.386 0.510 -0.237 0.759 RESID 94 (R): 1.566 0.256 0.819 -0.379 -0.469 -0.479 RESID 95 (L): 4.874 0.141 0.364 0.556 1.112 0.279 RESID 96 (A): 0.089 0.384 2.420 0.314 0.046 0.678 RESID 97 (A): 2.226 0.180 0.787 1.504 -0.746 0.637 RESID 98 (G): -1.543 ----- -1.200 0.163 ----- -0.036 RESID 99 (G): -2.062 ----- ----- 1.508 ----- 0.493 RESID 100 (W): -0.289 ----- ----- ----- 23.651 -0.153 RESID 101 (P): ----- -0.560 -0.084 -0.646 1.529 ----- RESID 102 (L): 2.721 ----- ----- ----- ----- 0.810 RESID 103 (A): ----- -0.086 0.565 -0.632 1.599 ----- RESID 104 (G): -3.101 ----- -0.175 0.539 ----- 0.344 RESID 105 (V): -4.060 0.133 0.468 -1.857 0.803 -0.369 RESID 106 (D): 1.692 -0.242 1.583 0.728 -1.489 0.433 RESID 107 (S): 1.272 -0.261 -0.597 -0.362 -0.804 0.006 RESID 108 (T): -3.310 0.146 -1.620 -1.920 0.814 0.521 RESID 109 (A): 2.316 0.029 -0.142 -0.653 0.701 -0.454 RESID 110 (L): 1.535 -0.260 0.956 0.255 -0.382 0.499 RESID 111 (N): 0.388 -0.083 0.147 -0.062 -0.706 0.750 DATA CS_STAT_INFO N RMS: 2.487 ppm Count: 90 Average Difference: 0.726 +/- 2.392 ppm DATA CS_STAT_INFO HA RMS: 0.262 ppm Count: 98 Average Difference: -0.033 +/- 0.261 ppm DATA CS_STAT_INFO C RMS: 0.996 ppm Count: 83 Average Difference: -0.143 +/- 0.991 ppm DATA CS_STAT_INFO CA RMS: 1.350 ppm Count: 96 Average Difference: -0.048 +/- 1.357 ppm DATA CS_STAT_INFO CB RMS: 2.869 ppm Count: 90 Average Difference: -0.515 +/- 2.839 ppm DATA CS_STAT_INFO HN RMS: 0.490 ppm Count: 91 Average Difference: -0.159 +/- 0.466 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 10 (G): C 174.100 174.100 172.832 1.268 RESID 10 (G): CA 45.300 45.300 45.179 0.121 RESID 10 (G): H 8.500 8.500 8.736 -0.236 RESID 11 (T): N 113.700 113.700 119.054 -5.354 RESID 11 (T): HA 4.350 4.350 4.367 -0.017 RESID 11 (T): C 174.700 174.700 173.543 1.157 RESID 11 (T): CA 62.000 62.000 62.747 -0.747 RESID 11 (T): CB 69.800 69.800 69.262 0.538 RESID 11 (T): H 8.100 8.100 7.972 0.128 RESID 12 (L): N 124.100 124.100 127.920 -3.820 RESID 12 (L): C 177.600 177.600 176.203 1.397 RESID 12 (L): CA 55.400 55.400 54.565 0.835 RESID 12 (L): CB 42.000 42.000 41.601 0.399 RESID 12 (L): H 8.380 8.380 8.453 -0.073 RESID 13 (E): N 121.500 121.500 125.477 -3.977 RESID 13 (E): HA 4.220 4.220 4.551 -0.331 RESID 13 (E): C 176.300 176.300 175.386 0.914 RESID 13 (E): CA 56.900 56.900 56.023 0.878 RESID 13 (E): CB 29.600 29.600 29.909 -0.309 RESID 13 (E): H 8.440 8.440 8.655 -0.215 RESID 14 (A): N 124.300 124.300 128.052 -3.752 RESID 14 (A): CA 52.600 52.600 52.264 0.336 RESID 14 (A): CB 19.000 19.000 20.650 -1.650 RESID 14 (A): H 8.280 8.280 8.355 -0.075 RESID 15 (Q): N 118.700 118.700 120.750 -2.050 RESID 15 (Q): HA 4.400 4.400 4.384 0.016 RESID 15 (Q): C 176.300 176.300 174.512 1.788 RESID 15 (Q): CA 55.800 55.800 56.013 -0.213 RESID 15 (Q): CB 29.300 29.300 31.383 -2.083 RESID 15 (Q): H 8.360 8.360 8.398 -0.038 RESID 16 (T): N 114.800 114.800 113.006 1.794 RESID 16 (T): C 174.400 174.400 173.905 0.495 RESID 16 (T): CA 62.000 62.000 63.547 -1.546 RESID 16 (T): CB 69.700 69.700 68.360 1.340 RESID 16 (T): H 8.200 8.200 8.621 -0.421 RESID 17 (Q): N 122.200 122.200 119.050 3.150 RESID 17 (Q): C 175.900 175.900 175.690 0.210 RESID 17 (Q): CA 55.500 55.500 55.153 0.347 RESID 17 (Q): CB 29.600 29.600 29.942 -0.342 RESID 17 (Q): H 8.430 8.430 7.623 0.807 RESID 18 (G): N 110.100 110.100 106.335 3.765 RESID 18 (G): CA 44.500 44.500 44.123 0.377 RESID 18 (G): H 8.360 8.360 8.330 0.030 RESID 19 (P): HA 4.460 4.460 4.401 0.059 RESID 19 (P): C 177.700 177.700 176.688 1.012 RESID 19 (P): CA 63.600 63.600 62.500 1.100 RESID 19 (P): CB 31.900 31.900 30.124 1.776 RESID 20 (G): N 109.600 109.600 112.450 -2.850 RESID 20 (G): C 174.100 174.100 174.562 -0.462 RESID 20 (G): CA 45.200 45.200 45.273 -0.073 RESID 20 (G): H 8.630 8.630 8.204 0.426 RESID 21 (S): N 115.300 115.300 114.834 0.466 RESID 21 (S): HA 4.460 4.460 4.254 0.206 RESID 21 (S): C 174.100 174.100 173.146 0.954 RESID 21 (S): CA 58.300 58.300 58.394 -0.094 RESID 21 (S): CB 63.900 63.900 63.008 0.892 RESID 21 (S): H 8.150 8.150 7.994 0.156 RESID 22 (P): HA 4.440 4.440 4.604 -0.164 RESID 22 (P): C 176.800 176.800 176.339 0.461 RESID 22 (P): CA 63.100 63.100 62.577 0.523 RESID 22 (P): CB 32.100 32.100 32.500 -0.400 RESID 23 (E): N 120.900 120.900 119.627 1.273 RESID 23 (E): HA 4.280 4.280 4.310 -0.030 RESID 23 (E): C 177.000 177.000 177.595 -0.595 RESID 23 (E): CA 56.600 56.600 56.891 -0.291 RESID 23 (E): CB 30.400 30.400 30.123 0.277 RESID 23 (E): H 8.630 8.630 8.548 0.082 RESID 24 (G): N 109.800 109.800 109.953 -0.153 RESID 24 (G): C 173.600 173.600 173.845 -0.245 RESID 24 (G): CA 45.100 45.100 45.643 -0.543 RESID 24 (G): H 8.450 8.450 8.840 -0.390 RESID 25 (V): N 120.600 120.600 115.219 5.381 RESID 25 (V): HA 4.460 4.460 4.743 -0.283 RESID 25 (V): CA 59.700 59.700 58.047 1.653 RESID 25 (V): CB 32.600 32.600 32.844 -0.244 RESID 25 (V): H 7.990 7.990 7.426 0.564 RESID 27 (P): HA 4.520 4.520 4.297 0.223 RESID 27 (P): C 177.200 177.200 176.169 1.031 RESID 27 (P): CA 63.100 63.100 63.072 0.028 RESID 27 (P): CB 32.000 32.000 30.932 1.068 RESID 28 (T): N 113.000 113.000 118.566 -5.566 RESID 28 (T): HA 4.270 4.270 4.068 0.202 RESID 28 (T): C 174.400 174.400 174.241 0.159 RESID 28 (T): CA 62.000 62.000 63.430 -1.430 RESID 28 (T): CB 69.700 69.700 69.483 0.217 RESID 28 (T): H 8.160 8.160 7.868 0.292 RESID 29 (D): N 122.100 122.100 125.006 -2.906 RESID 29 (D): HA 4.580 4.580 4.353 0.227 RESID 29 (D): CA 54.300 54.300 57.135 -2.835 RESID 29 (D): CB 40.900 40.900 41.380 -0.480 RESID 29 (D): H 8.290 8.290 8.835 -0.545 RESID 30 (R): N 120.300 120.300 118.109 2.191 RESID 30 (R): HA 4.190 4.190 4.480 -0.290 RESID 30 (R): C 175.600 175.600 176.423 -0.823 RESID 30 (R): CA 56.200 56.200 54.639 1.561 RESID 30 (R): CB 30.800 30.800 31.483 -0.683 RESID 30 (R): H 8.070 8.070 8.107 -0.037 RESID 31 (F): N 120.500 120.500 118.333 2.167 RESID 31 (F): CB 38.800 38.800 38.527 0.273 RESID 31 (F): H 8.240 8.240 8.575 -0.335 RESID 32 (P): HA 4.440 4.440 4.272 0.168 RESID 32 (P): C 177.200 177.200 176.112 1.088 RESID 32 (P): CA 63.400 63.400 63.961 -0.561 RESID 32 (P): CB 31.700 31.700 31.896 -0.196 RESID 33 (L): N 121.000 121.000 120.695 0.305 RESID 33 (L): HA 4.330 4.330 4.459 -0.129 RESID 33 (L): CA 55.600 55.600 54.291 1.309 RESID 33 (L): CB 42.100 42.100 42.669 -0.569 RESID 33 (L): H 8.290 8.290 7.656 0.634 RESID 34 (L): N 122.100 122.100 118.018 4.082 RESID 34 (L): HA 4.310 4.310 4.032 0.278 RESID 34 (L): C 177.300 177.300 177.062 0.238 RESID 34 (L): CA 55.200 55.200 55.730 -0.530 RESID 34 (L): CB 41.900 41.900 39.156 2.744 RESID 34 (L): H 8.110 8.110 8.558 -0.448 RESID 35 (A): N 123.400 123.400 121.716 1.684 RESID 35 (A): HA 4.280 4.280 4.200 0.080 RESID 35 (A): C 177.600 177.600 176.638 0.962 RESID 35 (A): CA 52.700 52.700 53.134 -0.434 RESID 35 (A): CB 18.800 18.800 19.518 -0.718 RESID 35 (A): H 8.140 8.140 8.125 0.015 RESID 36 (L): N 120.000 120.000 115.847 4.153 RESID 36 (L): HA 4.260 4.260 4.680 -0.420 RESID 36 (L): CA 55.500 55.500 54.135 1.365 RESID 36 (L): CB 42.000 42.000 42.544 -0.544 RESID 36 (L): H 7.990 7.990 7.344 0.646 RESID 37 (L): N 122.700 122.700 122.726 -0.026 RESID 37 (L): HA 4.380 4.380 4.676 -0.296 RESID 37 (L): C 177.100 177.100 176.501 0.599 RESID 37 (L): CA 55.000 55.000 54.829 0.171 RESID 37 (L): CB 42.100 42.100 41.476 0.624 RESID 37 (L): H 8.190 8.190 8.737 -0.547 RESID 38 (R): N 121.600 121.600 120.005 1.595 RESID 38 (R): HA 4.470 4.470 4.656 -0.186 RESID 38 (R): C 176.200 176.200 175.717 0.483 RESID 38 (R): CA 55.100 55.100 54.754 0.346 RESID 38 (R): CB 31.200 31.200 32.343 -1.143 RESID 38 (R): H 8.040 8.040 7.721 0.319 RESID 39 (R): N 123.600 123.600 121.334 2.266 RESID 39 (R): HA 4.370 4.370 4.458 -0.088 RESID 39 (R): C 175.500 175.500 174.883 0.617 RESID 39 (R): CA 56.700 56.700 56.397 0.303 RESID 39 (R): CB 31.200 31.200 27.946 3.254 RESID 39 (R): H 8.840 8.840 8.753 0.087 RESID 40 (T): N 113.900 113.900 113.025 0.875 RESID 40 (T): HA 4.770 4.770 4.621 0.149 RESID 40 (T): C 175.300 175.300 172.803 2.497 RESID 40 (T): CA 59.500 59.500 60.346 -0.847 RESID 40 (T): CB 71.700 71.700 71.155 0.545 RESID 40 (T): H 8.150 8.150 7.751 0.399 RESID 41 (L): N 123.100 123.100 124.707 -1.607 RESID 41 (L): HA 4.470 4.470 4.635 -0.165 RESID 41 (L): C 179.700 179.700 176.925 2.775 RESID 41 (L): CA 54.900 54.900 54.081 0.819 RESID 41 (L): CB 43.000 43.000 42.153 0.847 RESID 41 (L): H 9.480 9.480 8.648 0.832 RESID 42 (T): N 115.100 115.100 119.820 -4.720 RESID 42 (T): HA 4.580 4.580 4.346 0.234 RESID 42 (T): C 175.400 175.400 175.498 -0.098 RESID 42 (T): CA 60.900 60.900 61.135 -0.234 RESID 42 (T): CB 70.600 70.600 70.606 -0.006 RESID 42 (T): H 8.790 8.790 8.444 0.346 RESID 43 (E): N 121.400 121.400 125.071 -3.671 RESID 43 (E): HA 4.020 4.020 4.011 0.009 RESID 43 (E): C 179.100 179.100 178.629 0.471 RESID 43 (E): CA 59.700 59.700 60.245 -0.545 RESID 43 (E): CB 28.900 28.900 29.531 -0.631 RESID 43 (E): H 9.020 9.020 8.966 0.054 RESID 44 (E): N 118.300 118.300 118.524 -0.224 RESID 44 (E): HA 4.020 4.020 4.005 0.015 RESID 44 (E): C 179.700 179.700 179.211 0.489 RESID 44 (E): CA 60.200 60.200 59.761 0.438 RESID 44 (E): CB 29.000 29.000 28.921 0.080 RESID 44 (E): H 8.810 8.810 8.605 0.205 RESID 45 (Q): N 119.300 119.300 118.448 0.852 RESID 45 (Q): HA 4.220 4.220 4.130 0.090 RESID 45 (Q): C 178.500 178.500 178.563 -0.063 RESID 45 (Q): CA 58.300 58.300 58.504 -0.204 RESID 45 (Q): CB 29.200 29.200 28.636 0.565 RESID 45 (Q): H 7.800 7.800 7.780 0.020 RESID 46 (V): N 121.000 121.000 121.589 -0.589 RESID 46 (V): HA 3.400 3.400 3.573 -0.173 RESID 46 (V): C 177.500 177.500 178.276 -0.776 RESID 46 (V): CA 67.600 67.600 66.782 0.817 RESID 46 (V): CB 31.300 31.300 31.449 -0.149 RESID 46 (V): H 8.420 8.420 8.159 0.261 RESID 47 (Q): N 115.900 115.900 117.286 -1.386 RESID 47 (Q): HA 3.890 3.890 3.981 -0.091 RESID 47 (Q): C 178.500 178.500 178.536 -0.036 RESID 47 (Q): CA 58.800 58.800 58.416 0.384 RESID 47 (Q): CB 27.700 27.700 27.814 -0.114 RESID 47 (Q): H 7.470 7.470 8.674 -1.204 RESID 48 (E): N 121.400 121.400 121.463 -0.063 RESID 48 (E): HA 4.120 4.120 4.032 0.088 RESID 48 (E): C 178.500 178.500 178.947 -0.447 RESID 48 (E): CA 59.300 59.300 59.732 -0.432 RESID 48 (E): CB 29.800 29.800 29.368 0.432 RESID 48 (E): H 7.940 7.940 8.135 -0.195 RESID 49 (V): N 120.300 120.300 120.336 -0.036 RESID 49 (V): HA 3.590 3.590 3.767 -0.177 RESID 49 (V): CA 67.200 67.200 67.219 -0.019 RESID 49 (V): CB 31.500 31.500 31.654 -0.154 RESID 49 (V): H 8.580 8.580 8.146 0.434 RESID 50 (V): N 118.700 118.700 120.204 -1.504 RESID 50 (V): HA 3.220 3.220 3.627 -0.407 RESID 50 (V): C 178.600 178.600 177.684 0.916 RESID 50 (V): CA 67.500 67.500 66.709 0.791 RESID 50 (V): CB 31.400 31.400 31.015 0.386 RESID 50 (V): H 8.350 8.350 8.076 0.274 RESID 51 (A): N 123.200 123.200 121.755 1.445 RESID 51 (A): HA 3.830 3.830 4.147 -0.317 RESID 51 (A): C 180.100 180.100 179.018 1.082 RESID 51 (A): CA 55.300 55.300 54.953 0.347 RESID 51 (A): CB 17.700 17.700 18.421 -0.721 RESID 51 (A): H 8.320 8.320 7.894 0.426 RESID 52 (K): N 117.200 117.200 119.504 -2.304 RESID 52 (K): HA 4.120 4.120 4.239 -0.119 RESID 52 (K): C 180.200 180.200 178.819 1.381 RESID 52 (K): CA 59.200 59.200 59.024 0.176 RESID 52 (K): CB 32.700 32.700 33.088 -0.388 RESID 52 (K): H 8.170 8.170 7.957 0.213 RESID 53 (L): N 118.600 118.600 118.374 0.226 RESID 53 (L): HA 3.390 3.390 3.794 -0.404 RESID 53 (L): C 176.300 176.300 177.894 -1.594 RESID 53 (L): CA 56.300 56.300 56.991 -0.691 RESID 53 (L): CB 44.300 44.300 41.758 2.542 RESID 53 (L): H 8.170 8.170 8.298 -0.128 RESID 54 (T): N 103.000 103.000 111.374 -8.374 RESID 54 (T): HA 3.490 3.490 4.257 -0.767 RESID 54 (T): C 173.600 173.600 174.956 -1.356 RESID 54 (T): CA 60.800 60.800 63.053 -2.253 RESID 54 (T): CB 69.700 69.700 68.651 1.049 RESID 54 (T): H 6.990 6.990 7.393 -0.403 RESID 55 (D): N 126.400 126.400 122.534 3.866 RESID 55 (D): HA 4.630 4.630 5.158 -0.528 RESID 55 (D): CA 52.600 52.600 51.917 0.683 RESID 55 (D): CB 42.200 42.200 41.716 0.484 RESID 55 (D): H 6.900 6.900 7.745 -0.845 RESID 56 (P): HA 4.340 4.340 4.380 -0.040 RESID 56 (P): C 178.500 178.500 178.134 0.366 RESID 56 (P): CA 65.100 65.100 64.233 0.868 RESID 56 (P): CB 32.100 32.100 32.198 -0.098 RESID 57 (E): N 115.700 115.700 119.265 -3.565 RESID 57 (E): C 176.300 176.300 177.894 -1.594 RESID 57 (E): CA 59.600 59.600 59.481 0.119 RESID 57 (E): CB 29.400 29.400 28.568 0.832 RESID 57 (E): H 8.640 8.640 8.610 0.030 RESID 58 (S): N 115.000 115.000 113.694 1.306 RESID 58 (S): HA 4.260 4.260 4.286 -0.026 RESID 58 (S): C 177.400 177.400 176.388 1.012 RESID 58 (S): CA 62.900 62.900 60.997 1.903 RESID 58 (S): CB 69.300 69.300 63.342 5.958 RESID 58 (S): H 8.180 8.180 7.768 0.412 RESID 60 (A): N 123.000 123.000 122.000 1.000 RESID 60 (A): HA 4.630 4.630 4.384 0.246 RESID 60 (A): C 180.600 180.600 178.521 2.079 RESID 60 (A): CA 53.600 53.600 54.381 -0.781 RESID 60 (A): CB 19.200 19.200 18.458 0.742 RESID 60 (A): H 8.020 8.020 8.401 -0.381 RESID 61 (Q): N 114.000 114.000 117.759 -3.759 RESID 61 (Q): HA 4.020 4.020 4.310 -0.290 RESID 61 (Q): C 176.900 176.900 177.490 -0.590 RESID 61 (Q): CA 54.900 54.900 57.021 -2.121 RESID 61 (Q): CB 28.500 28.500 29.717 -1.217 RESID 61 (Q): H 7.500 7.500 7.970 -0.470 RESID 62 (I): N 123.900 123.900 120.122 3.778 RESID 62 (I): HA 3.780 3.780 3.845 -0.065 RESID 62 (I): C 176.800 176.800 177.468 -0.668 RESID 62 (I): CA 65.900 65.900 64.512 1.388 RESID 62 (I): CB 37.700 37.700 38.788 -1.088 RESID 62 (I): H 7.240 7.240 8.040 -0.800 RESID 63 (D): N 114.100 114.100 116.768 -2.668 RESID 63 (D): HA 4.810 4.810 4.774 0.036 RESID 63 (D): C 177.500 177.500 176.698 0.802 RESID 63 (D): CA 51.700 51.700 54.305 -2.605 RESID 63 (D): CB 40.300 40.300 43.169 -2.869 RESID 63 (D): H 7.860 7.860 8.224 -0.364 RESID 64 (G): N 104.800 104.800 107.534 -2.734 RESID 64 (G): C 173.400 173.400 174.093 -0.693 RESID 64 (G): CA 45.900 45.900 46.246 -0.346 RESID 64 (G): H 7.860 7.860 8.085 -0.225 RESID 65 (V): N 117.700 117.700 114.778 2.922 RESID 65 (V): HA 4.500 4.500 4.531 -0.031 RESID 65 (V): C 173.300 173.300 173.953 -0.653 RESID 65 (V): CA 60.100 60.100 60.081 0.019 RESID 65 (V): CB 36.100 36.100 34.775 1.325 RESID 65 (V): H 7.550 7.550 7.230 0.320 RESID 66 (V): N 129.500 129.500 121.526 7.974 RESID 66 (V): HA 4.730 4.730 5.053 -0.323 RESID 66 (V): C 174.300 174.300 174.466 -0.166 RESID 66 (V): CA 61.500 61.500 61.281 0.219 RESID 66 (V): CB 31.800 31.800 33.364 -1.564 RESID 66 (V): H 8.540 8.540 8.304 0.236 RESID 67 (S): N 123.500 123.500 122.990 0.510 RESID 67 (S): HA 5.510 5.510 4.899 0.611 RESID 67 (S): CA 55.700 55.700 56.811 -1.111 RESID 67 (S): CB 66.100 66.100 65.694 0.406 RESID 67 (S): H 9.370 9.370 8.153 1.217 RESID 68 (K): C 177.100 177.100 177.716 -0.616 RESID 69 (D): N 114.800 114.800 116.066 -1.266 RESID 69 (D): HA 4.450 4.450 4.607 -0.157 RESID 69 (D): C 178.800 178.800 178.068 0.732 RESID 69 (D): CA 56.900 56.900 56.585 0.315 RESID 69 (D): CB 40.400 40.400 39.974 0.426 RESID 69 (D): H 8.420 8.420 8.555 -0.135 RESID 70 (E): N 120.300 120.300 119.482 0.818 RESID 70 (E): HA 4.150 4.150 4.227 -0.077 RESID 70 (E): C 178.000 178.000 178.639 -0.639 RESID 70 (E): CA 59.200 59.200 59.042 0.158 RESID 70 (E): CB 28.600 28.600 29.156 -0.556 RESID 70 (E): H 7.600 7.600 7.988 -0.388 RESID 71 (I): N 119.100 119.100 121.599 -2.499 RESID 71 (I): HA 3.430 3.430 3.507 -0.077 RESID 71 (I): C 177.300 177.300 178.103 -0.803 RESID 71 (I): CA 67.300 67.300 65.191 2.110 RESID 71 (I): CB 37.800 37.800 37.689 0.111 RESID 71 (I): H 8.050 8.050 7.395 0.655 RESID 72 (E): N 116.200 116.200 119.164 -2.964 RESID 72 (E): HA 3.650 3.650 3.910 -0.260 RESID 72 (E): C 178.000 178.000 179.126 -1.126 RESID 72 (E): CA 61.000 61.000 59.871 1.129 RESID 72 (E): CB 30.200 30.200 29.150 1.050 RESID 72 (E): H 8.460 8.460 7.909 0.551 RESID 73 (K): N 118.600 118.600 119.518 -0.918 RESID 73 (K): C 179.000 179.000 179.168 -0.168 RESID 73 (K): CA 59.400 59.400 59.465 -0.065 RESID 73 (K): CB 32.600 32.600 32.488 0.112 RESID 73 (K): H 8.020 8.020 7.477 0.543 RESID 74 (F): N 118.500 118.500 118.726 -0.226 RESID 74 (F): HA 4.320 4.320 4.287 0.033 RESID 74 (F): C 179.400 179.400 177.898 1.502 RESID 74 (F): CA 61.300 61.300 61.183 0.117 RESID 74 (F): CB 38.300 38.300 38.846 -0.546 RESID 74 (F): H 8.870 8.870 8.422 0.448 RESID 75 (I): N 119.000 119.000 119.587 -0.587 RESID 75 (I): HA 3.770 3.770 3.605 0.165 RESID 75 (I): C 177.900 177.900 178.255 -0.355 RESID 75 (I): CA 66.800 66.800 65.225 1.575 RESID 75 (I): CB 38.500 38.500 37.783 0.717 RESID 75 (I): H 8.570 8.570 8.380 0.190 RESID 76 (A): N 122.200 122.200 121.539 0.661 RESID 76 (A): HA 4.570 4.570 3.952 0.618 RESID 76 (A): C 181.000 181.000 179.429 1.571 RESID 76 (A): CA 54.600 54.600 55.136 -0.536 RESID 76 (A): CB 18.400 18.400 17.767 0.633 RESID 76 (A): H 8.230 8.230 8.257 -0.027 RESID 77 (D): N 117.200 117.200 118.635 -1.435 RESID 77 (D): HA 4.440 4.440 4.396 0.044 RESID 77 (D): C 177.200 177.200 177.482 -0.282 RESID 77 (D): CA 56.700 56.700 56.731 -0.031 RESID 77 (D): CB 41.100 41.100 41.098 0.002 RESID 77 (D): H 7.900 7.900 7.698 0.202 RESID 78 (V): N 118.100 118.100 118.048 0.052 RESID 78 (V): HA 3.970 3.970 4.016 -0.046 RESID 78 (V): C 177.800 177.800 174.774 3.026 RESID 78 (V): CA 64.800 64.800 62.553 2.247 RESID 78 (V): CB 32.700 32.700 30.194 2.506 RESID 78 (V): H 7.730 7.730 7.604 0.126 RESID 79 (T): N 109.800 109.800 111.120 -1.320 RESID 79 (T): HA 4.100 4.100 3.909 0.191 RESID 79 (T): C 175.700 175.700 174.632 1.068 RESID 79 (T): CA 69.400 69.400 64.234 5.166 RESID 79 (T): CB 63.100 63.100 67.698 -4.598 RESID 79 (T): H 8.830 8.830 7.518 1.312 RESID 80 (K): N 115.700 115.700 120.388 -4.688 RESID 80 (K): HA 4.010 4.010 4.174 -0.164 RESID 80 (K): CA 55.700 55.700 57.560 -1.860 RESID 80 (K): CB 28.400 28.400 32.680 -4.280 RESID 80 (K): H 8.440 8.440 7.572 0.868 RESID 81 (D): N 119.600 119.600 117.239 2.361 RESID 81 (D): HA 4.850 4.850 4.276 0.574 RESID 81 (D): C 174.400 174.400 175.271 -0.871 RESID 81 (D): CA 51.200 51.200 57.056 -5.856 RESID 81 (D): CB 44.400 44.400 40.111 4.289 RESID 81 (D): H 8.140 8.140 7.900 0.240 RESID 82 (E): N 120.500 120.500 121.419 -0.919 RESID 82 (E): HA 4.450 4.450 4.791 -0.341 RESID 82 (E): CA 54.200 54.200 53.551 0.649 RESID 82 (E): CB 29.900 29.900 30.518 -0.618 RESID 82 (E): H 8.810 8.810 8.330 0.480 RESID 83 (P): HA 4.650 4.650 5.090 -0.440 RESID 83 (P): C 176.900 176.900 176.378 0.522 RESID 83 (P): CA 62.400 62.400 61.942 0.458 RESID 83 (P): CB 32.600 32.600 31.503 1.097 RESID 84 (T): N 115.300 115.300 119.173 -3.873 RESID 84 (T): HA 4.590 4.590 4.497 0.093 RESID 84 (T): C 175.000 175.000 176.139 -1.139 RESID 84 (T): CA 59.800 59.800 59.894 -0.094 RESID 84 (T): CB 71.700 71.700 71.088 0.612 RESID 84 (T): H 9.550 9.550 8.941 0.609 RESID 85 (A): N 124.400 124.400 125.719 -1.319 RESID 85 (A): HA 4.060 4.060 3.972 0.088 RESID 85 (A): C 180.900 180.900 179.193 1.707 RESID 85 (A): CA 55.300 55.300 55.696 -0.396 RESID 85 (A): CB 18.000 18.000 18.466 -0.466 RESID 85 (A): H 8.970 8.970 8.924 0.046 RESID 86 (Q): N 116.500 116.500 118.206 -1.706 RESID 86 (Q): HA 4.120 4.120 3.979 0.141 RESID 86 (Q): CA 58.900 58.900 59.355 -0.454 RESID 86 (Q): CB 28.100 28.100 28.285 -0.184 RESID 86 (Q): H 8.680 8.680 8.270 0.410 RESID 87 (D): N 122.300 122.300 120.322 1.978 RESID 87 (D): HA 4.600 4.600 4.408 0.192 RESID 87 (D): C 178.200 178.200 178.809 -0.609 RESID 87 (D): CA 57.800 57.800 57.220 0.580 RESID 87 (D): CB 39.700 39.700 40.431 -0.730 RESID 87 (D): H 7.820 7.820 7.658 0.162 RESID 88 (I): N 120.900 120.900 119.870 1.030 RESID 88 (I): HA 3.480 3.480 3.683 -0.203 RESID 88 (I): C 177.800 177.800 178.089 -0.289 RESID 88 (I): CA 65.800 65.800 64.756 1.044 RESID 88 (I): CB 38.300 38.300 37.560 0.740 RESID 88 (I): H 8.160 8.160 8.270 -0.110 RESID 89 (S): N 113.200 113.200 115.567 -2.367 RESID 89 (S): HA 4.240 4.240 4.113 0.127 RESID 89 (S): C 177.200 177.200 176.794 0.406 RESID 89 (S): CA 61.700 61.700 61.873 -0.173 RESID 89 (S): CB 62.700 62.700 62.992 -0.292 RESID 89 (S): H 7.970 7.970 8.246 -0.276 RESID 90 (R): N 123.100 123.100 121.382 1.718 RESID 90 (R): HA 4.110 4.110 4.036 0.074 RESID 90 (R): CA 59.900 59.900 59.186 0.714 RESID 90 (R): CB 31.700 31.700 29.954 1.746 RESID 90 (R): H 8.450 8.450 7.999 0.451 RESID 91 (V): N 119.200 119.200 119.875 -0.675 RESID 91 (V): HA 3.430 3.430 3.578 -0.148 RESID 91 (V): C 177.300 177.300 177.852 -0.552 RESID 91 (V): CA 66.800 66.800 67.322 -0.521 RESID 91 (V): CB 31.700 31.700 31.573 0.127 RESID 91 (V): H 8.140 8.140 8.219 -0.079 RESID 92 (A): N 121.100 121.100 120.759 0.341 RESID 92 (A): HA 3.960 3.960 3.955 0.005 RESID 92 (A): C 179.200 179.200 179.870 -0.670 RESID 92 (A): CA 55.900 55.900 55.351 0.549 RESID 92 (A): CB 18.400 18.400 17.897 0.503 RESID 92 (A): H 9.020 9.020 8.383 0.638 RESID 93 (S): N 112.100 112.100 113.951 -1.851 RESID 93 (S): HA 4.240 4.240 4.199 0.041 RESID 93 (S): C 177.300 177.300 176.920 0.380 RESID 93 (S): CA 62.000 62.000 61.194 0.806 RESID 93 (S): CB 62.700 62.700 62.914 -0.214 RESID 93 (S): H 8.730 8.730 8.001 0.729 RESID 94 (R): N 122.500 122.500 121.253 1.247 RESID 94 (R): HA 4.260 4.260 4.079 0.181 RESID 94 (R): C 179.900 179.900 178.961 0.939 RESID 94 (R): CA 57.800 57.800 58.036 -0.236 RESID 94 (R): CB 29.200 29.200 29.664 -0.464 RESID 94 (R): H 7.520 7.520 8.008 -0.488 RESID 95 (L): N 121.500 121.500 117.078 4.422 RESID 95 (L): HA 4.240 4.240 4.137 0.103 RESID 95 (L): C 179.000 179.000 178.528 0.472 RESID 95 (L): CA 58.100 58.100 57.796 0.304 RESID 95 (L): CB 41.800 41.800 40.817 0.983 RESID 95 (L): H 8.350 8.350 8.037 0.313 RESID 96 (A): N 121.900 121.900 120.998 0.902 RESID 96 (A): HA 4.320 4.320 4.113 0.207 RESID 96 (A): C 182.200 182.200 179.214 2.986 RESID 96 (A): CA 55.100 55.100 54.364 0.736 RESID 96 (A): CB 18.000 18.000 18.478 -0.478 RESID 96 (A): H 8.740 8.740 8.078 0.662 RESID 97 (A): N 121.400 121.400 120.287 1.113 RESID 97 (A): HA 4.230 4.230 4.211 0.019 RESID 97 (A): C 179.200 179.200 179.333 -0.133 RESID 97 (A): CA 54.600 54.600 53.420 1.180 RESID 97 (A): CB 18.000 18.000 18.633 -0.633 RESID 97 (A): H 8.190 8.190 7.842 0.348 RESID 98 (G): N 103.500 103.500 108.044 -4.544 RESID 98 (G): C 173.700 173.700 174.188 -0.488 RESID 98 (G): CA 44.800 44.800 44.259 0.541 RESID 98 (G): H 7.710 7.710 7.857 -0.147 RESID 99 (G): N 107.600 107.600 108.821 -1.221 RESID 99 (G): CA 45.200 45.200 44.143 1.057 RESID 99 (G): H 7.710 7.710 7.262 0.448 RESID 100 (W): N 123.600 123.600 126.961 -3.361 RESID 100 (W): CB 52.300 52.300 28.324 23.976 RESID 100 (W): H 7.820 7.820 7.921 -0.101 RESID 101 (P): HA 3.930 3.930 4.258 -0.328 RESID 101 (P): C 175.600 175.600 175.949 -0.349 RESID 101 (P): CA 62.600 62.600 63.973 -1.373 RESID 101 (P): CB 34.200 34.200 31.260 2.940 RESID 102 (L): N 122.800 122.800 121.808 0.992 RESID 102 (L): H 8.470 8.470 7.755 0.715 RESID 103 (A): HA 4.660 4.660 4.548 0.112 RESID 103 (A): C 177.100 177.100 177.195 -0.095 RESID 103 (A): CA 51.500 51.500 51.913 -0.413 RESID 103 (A): CB 21.700 21.700 18.250 3.450 RESID 104 (G): N 108.500 108.500 110.422 -1.922 RESID 104 (G): C 173.900 173.900 173.610 0.290 RESID 104 (G): CA 45.900 45.900 45.422 0.478 RESID 104 (G): H 8.700 8.700 8.455 0.245 RESID 105 (V): N 116.700 116.700 119.404 -2.704 RESID 105 (V): HA 4.220 4.220 4.208 0.012 RESID 105 (V): C 174.700 174.700 173.823 0.877 RESID 105 (V): CA 61.000 61.000 61.630 -0.630 RESID 105 (V): CB 33.100 33.100 34.297 -1.198 RESID 105 (V): H 7.660 7.660 7.717 -0.057 RESID 106 (D): N 125.100 125.100 126.706 -1.606 RESID 106 (D): HA 4.670 4.670 4.862 -0.192 RESID 106 (D): C 176.500 176.500 177.150 -0.650 RESID 106 (D): CA 54.000 54.000 53.998 0.002 RESID 106 (D): CB 41.300 41.300 41.679 -0.379 RESID 106 (D): H 8.600 8.600 8.460 0.140 RESID 107 (S): N 117.400 117.400 118.496 -1.096 RESID 107 (S): HA 4.320 4.320 4.203 0.117 RESID 107 (S): C 175.400 175.400 175.974 -0.574 RESID 107 (S): CA 59.500 59.500 61.354 -1.854 RESID 107 (S): CB 63.200 63.200 63.132 0.068 RESID 107 (S): H 8.560 8.560 8.837 -0.277 RESID 108 (T): N 115.100 115.100 118.904 -3.804 RESID 108 (T): HA 4.260 4.260 4.136 0.124 RESID 108 (T): C 174.800 174.800 175.433 -0.633 RESID 108 (T): CA 63.000 63.000 65.306 -2.306 RESID 108 (T): CB 69.300 69.300 68.322 0.978 RESID 108 (T): H 8.230 8.230 8.149 0.081 RESID 109 (A): N 125.000 125.000 122.478 2.522 RESID 109 (A): HA 4.360 4.360 4.247 0.113 RESID 109 (A): C 177.500 177.500 177.497 0.003 RESID 109 (A): CA 52.500 52.500 52.996 -0.496 RESID 109 (A): CB 19.100 19.100 18.361 0.739 RESID 109 (A): H 8.020 8.020 7.673 0.346 RESID 110 (L): N 119.400 119.400 116.597 2.803 RESID 110 (L): HA 4.350 4.350 4.332 0.018 RESID 110 (L): C 176.800 176.800 175.826 0.974 RESID 110 (L): CA 55.000 55.000 54.537 0.463 RESID 110 (L): CB 42.000 42.000 41.396 0.604 RESID 110 (L): H 7.880 7.880 7.295 0.585 RESID 111 (N): N 118.700 118.700 117.714 0.986 RESID 111 (N): HA 4.730 4.730 4.746 -0.016 RESID 111 (N): C 173.600 173.600 173.582 0.018 RESID 111 (N): CA 52.900 52.900 52.576 0.324 RESID 111 (N): CB 39.000 39.000 39.983 -0.983 RESID 111 (N): H 8.230 8.230 7.446 0.784 N HA C CA CB H RESID 11 (T): -5.354 -0.017 1.157 -0.747 0.538 0.128 RESID 12 (L): -3.820 ----- 1.397 0.835 0.399 -0.073 RESID 13 (E): -3.977 -0.331 0.914 0.878 -0.309 -0.215 RESID 14 (A): -3.752 ----- ----- 0.336 -1.650 -0.075 RESID 15 (Q): -2.050 0.016 1.788 -0.213 -2.083 -0.038 RESID 16 (T): 1.794 ----- 0.495 -1.546 1.340 -0.421 RESID 17 (Q): 3.150 ----- 0.210 0.347 -0.342 0.807 RESID 18 (G): 3.765 ----- ----- 0.377 ----- 0.030 RESID 19 (P): ----- 0.059 1.012 1.100 1.776 ----- RESID 20 (G): -2.850 ----- -0.462 -0.073 ----- 0.426 RESID 21 (S): 0.466 0.206 0.954 -0.094 0.892 0.156 RESID 22 (P): ----- -0.164 0.461 0.523 -0.400 ----- RESID 23 (E): 1.273 -0.030 -0.595 -0.291 0.277 0.082 RESID 24 (G): -0.153 ----- -0.245 -0.543 ----- -0.390 RESID 25 (V): 5.381 -0.283 ----- 1.653 -0.244 0.564 RESID 27 (P): ----- 0.223 1.031 0.028 1.068 ----- RESID 28 (T): -5.566 0.202 0.159 -1.430 0.217 0.292 RESID 29 (D): -2.906 0.227 ----- -2.835 -0.480 -0.545 RESID 30 (R): 2.191 -0.290 -0.823 1.561 -0.683 -0.037 RESID 31 (F): 2.167 ----- ----- ----- 0.273 -0.335 RESID 32 (P): ----- 0.168 1.088 -0.561 -0.196 ----- RESID 33 (L): 0.305 -0.129 ----- 1.309 -0.569 0.634 RESID 34 (L): 4.082 0.278 0.238 -0.530 2.744 -0.448 RESID 35 (A): 1.684 0.080 0.962 -0.434 -0.718 0.015 RESID 36 (L): 4.153 -0.420 ----- 1.365 -0.544 0.646 RESID 37 (L): -0.026 -0.296 0.599 0.171 0.624 -0.547 RESID 38 (R): 1.595 -0.186 0.483 0.346 -1.143 0.319 RESID 39 (R): 2.266 -0.088 0.617 0.303 3.254 0.087 RESID 40 (T): 0.875 0.149 2.497 -0.847 0.545 0.399 RESID 41 (L): -1.607 -0.165 2.775 0.819 0.847 0.832 RESID 42 (T): -4.720 0.234 -0.098 -0.234 -0.006 0.346 RESID 43 (E): -3.671 0.009 0.471 -0.545 -0.631 0.054 RESID 44 (E): -0.224 0.015 0.489 0.438 0.080 0.205 RESID 45 (Q): 0.852 0.090 -0.063 -0.204 0.565 0.020 RESID 46 (V): -0.589 -0.173 -0.776 0.817 -0.149 0.261 RESID 47 (Q): -1.386 -0.091 -0.036 0.384 -0.114 -1.204 RESID 48 (E): -0.063 0.088 -0.447 -0.432 0.432 -0.195 RESID 49 (V): -0.036 -0.177 ----- -0.019 -0.154 0.434 RESID 50 (V): -1.504 -0.407 0.916 0.791 0.386 0.274 RESID 51 (A): 1.445 -0.317 1.082 0.347 -0.721 0.426 RESID 52 (K): -2.304 -0.119 1.381 0.176 -0.388 0.213 RESID 53 (L): 0.226 -0.404 -1.594 -0.691 2.542 -0.128 RESID 54 (T): -8.374 -0.767 -1.356 -2.253 1.049 -0.403 RESID 55 (D): 3.866 -0.528 ----- 0.683 0.484 -0.845 RESID 56 (P): ----- -0.040 0.366 0.868 -0.098 ----- RESID 57 (E): -3.565 ----- -1.594 0.119 0.832 0.030 RESID 58 (S): 1.306 -0.026 1.012 1.903 5.958 0.412 RESID 60 (A): 1.000 0.246 2.079 -0.781 0.742 -0.381 RESID 61 (Q): -3.759 -0.290 -0.590 -2.121 -1.217 -0.470 RESID 62 (I): 3.778 -0.065 -0.668 1.388 -1.088 -0.800 RESID 63 (D): -2.668 0.036 0.802 -2.605 -2.869 -0.364 RESID 64 (G): -2.734 ----- -0.693 -0.346 ----- -0.225 RESID 65 (V): 2.922 -0.031 -0.653 0.019 1.325 0.320 RESID 66 (V): 7.974 -0.323 -0.166 0.219 -1.564 0.236 RESID 67 (S): 0.510 0.611 ----- -1.111 0.406 1.217 RESID 68 (K): ----- ----- -0.616 ----- ----- ----- RESID 69 (D): -1.266 -0.157 0.732 0.315 0.426 -0.135 RESID 70 (E): 0.818 -0.077 -0.639 0.158 -0.556 -0.388 RESID 71 (I): -2.499 -0.077 -0.803 2.110 0.111 0.655 RESID 72 (E): -2.964 -0.260 -1.126 1.129 1.050 0.551 RESID 73 (K): -0.918 ----- -0.168 -0.065 0.112 0.543 RESID 74 (F): -0.226 0.033 1.502 0.117 -0.546 0.448 RESID 75 (I): -0.587 0.165 -0.355 1.575 0.717 0.190 RESID 76 (A): 0.661 0.618 1.571 -0.536 0.633 -0.027 RESID 77 (D): -1.435 0.044 -0.282 -0.031 0.002 0.202 RESID 78 (V): 0.052 -0.046 3.026 2.247 2.506 0.126 RESID 79 (T): -1.320 0.191 1.068 5.166 -4.598 1.312 RESID 80 (K): -4.688 -0.164 ----- -1.860 -4.280 0.868 RESID 81 (D): 2.361 0.574 -0.871 -5.856 4.289 0.240 RESID 82 (E): -0.919 -0.341 ----- 0.649 -0.618 0.480 RESID 83 (P): ----- -0.440 0.522 0.458 1.097 ----- RESID 84 (T): -3.873 0.093 -1.139 -0.094 0.612 0.609 RESID 85 (A): -1.319 0.088 1.707 -0.396 -0.466 0.046 RESID 86 (Q): -1.706 0.141 ----- -0.454 -0.184 0.410 RESID 87 (D): 1.978 0.192 -0.609 0.580 -0.730 0.162 RESID 88 (I): 1.030 -0.203 -0.289 1.044 0.740 -0.110 RESID 89 (S): -2.367 0.127 0.406 -0.173 -0.292 -0.276 RESID 90 (R): 1.718 0.074 ----- 0.714 1.746 0.451 RESID 91 (V): -0.675 -0.148 -0.552 -0.521 0.127 -0.079 RESID 92 (A): 0.341 0.005 -0.670 0.549 0.503 0.638 RESID 93 (S): -1.851 0.041 0.380 0.806 -0.214 0.729 RESID 94 (R): 1.247 0.181 0.939 -0.236 -0.464 -0.488 RESID 95 (L): 4.422 0.103 0.472 0.304 0.983 0.313 RESID 96 (A): 0.902 0.207 2.986 0.736 -0.478 0.662 RESID 97 (A): 1.113 0.019 -0.133 1.180 -0.633 0.348 RESID 98 (G): -4.544 ----- -0.488 0.541 ----- -0.147 RESID 99 (G): -1.221 ----- ----- 1.057 ----- 0.448 RESID 100 (W): -3.361 ----- ----- ----- 23.976 -0.101 RESID 101 (P): ----- -0.328 -0.349 -1.373 2.940 ----- RESID 102 (L): 0.992 ----- ----- ----- ----- 0.715 RESID 103 (A): ----- 0.112 -0.095 -0.413 3.450 ----- RESID 104 (G): -1.922 ----- 0.290 0.478 ----- 0.245 RESID 105 (V): -2.704 0.012 0.877 -0.630 -1.198 -0.057 RESID 106 (D): -1.606 -0.192 -0.650 0.002 -0.379 0.140 RESID 107 (S): -1.096 0.117 -0.574 -1.854 0.068 -0.277 RESID 108 (T): -3.804 0.124 -0.633 -2.306 0.978 0.081 RESID 109 (A): 2.522 0.113 0.003 -0.496 0.739 0.346 RESID 110 (L): 2.803 0.018 0.974 0.463 0.604 0.585 RESID 111 (N): 0.986 -0.016 0.018 0.324 -0.983 0.784 DATA CS_STAT_INFO N RMS: 2.779 ppm Count: 90 Average Difference: 0.373 +/- 2.770 ppm DATA CS_STAT_INFO HA RMS: 0.257 ppm Count: 98 Average Difference: -0.005 +/- 0.259 ppm DATA CS_STAT_INFO C RMS: 1.038 ppm Count: 83 Average Difference: -0.292 +/- 1.002 ppm DATA CS_STAT_INFO CA RMS: 1.266 ppm Count: 96 Average Difference: -0.043 +/- 1.272 ppm DATA CS_STAT_INFO CB RMS: 2.934 ppm Count: 90 Average Difference: -0.478 +/- 2.911 ppm DATA CS_STAT_INFO HN RMS: 0.462 ppm Count: 91 Average Difference: -0.140 +/- 0.443 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 10 (G): C 174.100 174.100 172.858 1.242 RESID 10 (G): CA 45.300 45.300 45.173 0.126 RESID 10 (G): H 8.500 8.500 8.318 0.182 RESID 11 (T): N 113.700 113.700 112.997 0.703 RESID 11 (T): HA 4.350 4.350 5.002 -0.652 RESID 11 (T): C 174.700 174.700 172.677 2.023 RESID 11 (T): CA 62.000 62.000 61.758 0.242 RESID 11 (T): CB 69.800 69.800 70.252 -0.452 RESID 11 (T): H 8.100 8.100 8.644 -0.544 RESID 12 (L): N 124.100 124.100 120.919 3.181 RESID 12 (L): C 177.600 177.600 175.759 1.841 RESID 12 (L): CA 55.400 55.400 54.178 1.222 RESID 12 (L): CB 42.000 42.000 44.391 -2.391 RESID 12 (L): H 8.380 8.380 8.775 -0.395 RESID 13 (E): N 121.500 121.500 119.932 1.568 RESID 13 (E): HA 4.220 4.220 4.327 -0.107 RESID 13 (E): C 176.300 176.300 176.337 -0.037 RESID 13 (E): CA 56.900 56.900 56.175 0.725 RESID 13 (E): CB 29.600 29.600 30.543 -0.943 RESID 13 (E): H 8.440 8.440 8.647 -0.207 RESID 14 (A): N 124.300 124.300 123.524 0.776 RESID 14 (A): CA 52.600 52.600 52.943 -0.343 RESID 14 (A): CB 19.000 19.000 17.834 1.166 RESID 14 (A): H 8.280 8.280 8.233 0.047 RESID 15 (Q): N 118.700 118.700 122.927 -4.227 RESID 15 (Q): HA 4.400 4.400 4.356 0.044 RESID 15 (Q): C 176.300 176.300 174.995 1.305 RESID 15 (Q): CA 55.800 55.800 55.603 0.197 RESID 15 (Q): CB 29.300 29.300 29.783 -0.483 RESID 15 (Q): H 8.360 8.360 8.739 -0.379 RESID 16 (T): N 114.800 114.800 116.226 -1.426 RESID 16 (T): C 174.400 174.400 174.500 -0.100 RESID 16 (T): CA 62.000 62.000 62.744 -0.744 RESID 16 (T): CB 69.700 69.700 69.323 0.377 RESID 16 (T): H 8.200 8.200 7.804 0.396 RESID 17 (Q): N 122.200 122.200 126.522 -4.322 RESID 17 (Q): C 175.900 175.900 175.232 0.668 RESID 17 (Q): CA 55.500 55.500 55.131 0.369 RESID 17 (Q): CB 29.600 29.600 29.333 0.267 RESID 17 (Q): H 8.430 8.430 8.455 -0.025 RESID 18 (G): N 110.100 110.100 113.844 -3.744 RESID 18 (G): CA 44.500 44.500 44.587 -0.087 RESID 18 (G): H 8.360 8.360 8.068 0.292 RESID 19 (P): HA 4.460 4.460 4.430 0.030 RESID 19 (P): C 177.700 177.700 177.515 0.185 RESID 19 (P): CA 63.600 63.600 63.794 -0.194 RESID 19 (P): CB 31.900 31.900 31.882 0.018 RESID 20 (G): N 109.600 109.600 106.111 3.489 RESID 20 (G): C 174.100 174.100 175.430 -1.330 RESID 20 (G): CA 45.200 45.200 45.715 -0.515 RESID 20 (G): H 8.630 8.630 8.648 -0.018 RESID 21 (S): N 115.300 115.300 116.450 -1.150 RESID 21 (S): HA 4.460 4.460 4.542 -0.082 RESID 21 (S): C 174.100 174.100 173.989 0.111 RESID 21 (S): CA 58.300 58.300 59.166 -0.866 RESID 21 (S): CB 63.900 63.900 62.498 1.402 RESID 21 (S): H 8.150 8.150 8.444 -0.294 RESID 22 (P): HA 4.440 4.440 4.686 -0.246 RESID 22 (P): C 176.800 176.800 175.583 1.217 RESID 22 (P): CA 63.100 63.100 61.916 1.184 RESID 22 (P): CB 32.100 32.100 30.336 1.764 RESID 23 (E): N 120.900 120.900 120.167 0.733 RESID 23 (E): HA 4.280 4.280 4.350 -0.070 RESID 23 (E): C 177.000 177.000 177.632 -0.632 RESID 23 (E): CA 56.600 56.600 55.661 0.939 RESID 23 (E): CB 30.400 30.400 29.721 0.679 RESID 23 (E): H 8.630 8.630 7.724 0.906 RESID 24 (G): N 109.800 109.800 109.421 0.379 RESID 24 (G): C 173.600 173.600 174.041 -0.441 RESID 24 (G): CA 45.100 45.100 45.166 -0.066 RESID 24 (G): H 8.450 8.450 8.807 -0.357 RESID 25 (V): N 120.600 120.600 118.711 1.889 RESID 25 (V): HA 4.460 4.460 4.553 -0.093 RESID 25 (V): CA 59.700 59.700 58.996 0.704 RESID 25 (V): CB 32.600 32.600 32.696 -0.096 RESID 25 (V): H 7.990 7.990 7.386 0.604 RESID 27 (P): HA 4.520 4.520 4.398 0.122 RESID 27 (P): C 177.200 177.200 176.675 0.525 RESID 27 (P): CA 63.100 63.100 63.657 -0.557 RESID 27 (P): CB 32.000 32.000 31.991 0.009 RESID 28 (T): N 113.000 113.000 114.658 -1.658 RESID 28 (T): HA 4.270 4.270 4.308 -0.038 RESID 28 (T): C 174.400 174.400 175.289 -0.889 RESID 28 (T): CA 62.000 62.000 61.363 0.637 RESID 28 (T): CB 69.700 69.700 69.607 0.093 RESID 28 (T): H 8.160 8.160 8.189 -0.029 RESID 29 (D): N 122.100 122.100 124.912 -2.812 RESID 29 (D): HA 4.580 4.580 4.333 0.247 RESID 29 (D): CA 54.300 54.300 55.190 -0.890 RESID 29 (D): CB 40.900 40.900 40.797 0.103 RESID 29 (D): H 8.290 8.290 8.722 -0.432 RESID 30 (R): N 120.300 120.300 120.250 0.050 RESID 30 (R): HA 4.190 4.190 4.145 0.045 RESID 30 (R): C 175.600 175.600 176.522 -0.922 RESID 30 (R): CA 56.200 56.200 55.603 0.597 RESID 30 (R): CB 30.800 30.800 30.591 0.209 RESID 30 (R): H 8.070 8.070 7.653 0.417 RESID 31 (F): N 120.500 120.500 118.924 1.576 RESID 31 (F): CB 38.800 38.800 38.527 0.273 RESID 31 (F): H 8.240 8.240 8.408 -0.168 RESID 32 (P): HA 4.440 4.440 4.501 -0.061 RESID 32 (P): C 177.200 177.200 175.384 1.816 RESID 32 (P): CA 63.400 63.400 62.894 0.506 RESID 32 (P): CB 31.700 31.700 30.883 0.817 RESID 33 (L): N 121.000 121.000 120.565 0.435 RESID 33 (L): HA 4.330 4.330 4.621 -0.291 RESID 33 (L): CA 55.600 55.600 53.890 1.710 RESID 33 (L): CB 42.100 42.100 44.518 -2.418 RESID 33 (L): H 8.290 8.290 7.585 0.705 RESID 34 (L): N 122.100 122.100 122.096 0.004 RESID 34 (L): HA 4.310 4.310 4.506 -0.196 RESID 34 (L): C 177.300 177.300 177.826 -0.526 RESID 34 (L): CA 55.200 55.200 54.245 0.956 RESID 34 (L): CB 41.900 41.900 41.825 0.075 RESID 34 (L): H 8.110 8.110 8.540 -0.430 RESID 35 (A): N 123.400 123.400 122.268 1.132 RESID 35 (A): HA 4.280 4.280 4.282 -0.002 RESID 35 (A): C 177.600 177.600 177.112 0.488 RESID 35 (A): CA 52.700 52.700 52.562 0.138 RESID 35 (A): CB 18.800 18.800 17.270 1.530 RESID 35 (A): H 8.140 8.140 8.353 -0.213 RESID 36 (L): N 120.000 120.000 122.123 -2.123 RESID 36 (L): HA 4.260 4.260 4.652 -0.392 RESID 36 (L): CA 55.500 55.500 55.355 0.145 RESID 36 (L): CB 42.000 42.000 43.152 -1.152 RESID 36 (L): H 7.990 7.990 8.184 -0.194 RESID 37 (L): N 122.700 122.700 120.250 2.450 RESID 37 (L): HA 4.380 4.380 4.613 -0.233 RESID 37 (L): C 177.100 177.100 175.335 1.765 RESID 37 (L): CA 55.000 55.000 55.314 -0.314 RESID 37 (L): CB 42.100 42.100 42.971 -0.871 RESID 37 (L): H 8.190 8.190 8.141 0.049 RESID 38 (R): N 121.600 121.600 124.672 -3.072 RESID 38 (R): HA 4.470 4.470 4.719 -0.249 RESID 38 (R): C 176.200 176.200 175.671 0.529 RESID 38 (R): CA 55.100 55.100 54.693 0.407 RESID 38 (R): CB 31.200 31.200 32.235 -1.035 RESID 38 (R): H 8.040 8.040 8.156 -0.116 RESID 39 (R): N 123.600 123.600 119.327 4.273 RESID 39 (R): HA 4.370 4.370 4.303 0.067 RESID 39 (R): C 175.500 175.500 176.678 -1.178 RESID 39 (R): CA 56.700 56.700 57.214 -0.513 RESID 39 (R): CB 31.200 31.200 30.788 0.412 RESID 39 (R): H 8.840 8.840 8.444 0.396 RESID 40 (T): N 113.900 113.900 114.220 -0.320 RESID 40 (T): HA 4.770 4.770 4.281 0.489 RESID 40 (T): C 175.300 175.300 174.038 1.262 RESID 40 (T): CA 59.500 59.500 62.151 -2.651 RESID 40 (T): CB 71.700 71.700 69.630 2.070 RESID 40 (T): H 8.150 8.150 7.654 0.496 RESID 41 (L): N 123.100 123.100 127.306 -4.206 RESID 41 (L): HA 4.470 4.470 4.616 -0.146 RESID 41 (L): C 179.700 179.700 176.660 3.040 RESID 41 (L): CA 54.900 54.900 53.913 0.987 RESID 41 (L): CB 43.000 43.000 41.396 1.604 RESID 41 (L): H 9.480 9.480 8.733 0.747 RESID 42 (T): N 115.100 115.100 118.447 -3.347 RESID 42 (T): HA 4.580 4.580 4.237 0.343 RESID 42 (T): C 175.400 175.400 175.662 -0.262 RESID 42 (T): CA 60.900 60.900 61.470 -0.570 RESID 42 (T): CB 70.600 70.600 71.018 -0.418 RESID 42 (T): H 8.790 8.790 8.173 0.617 RESID 43 (E): N 121.400 121.400 123.527 -2.127 RESID 43 (E): HA 4.020 4.020 3.985 0.035 RESID 43 (E): C 179.100 179.100 178.277 0.823 RESID 43 (E): CA 59.700 59.700 59.955 -0.255 RESID 43 (E): CB 28.900 28.900 29.603 -0.703 RESID 43 (E): H 9.020 9.020 9.012 0.008 RESID 44 (E): N 118.300 118.300 118.560 -0.260 RESID 44 (E): HA 4.020 4.020 4.001 0.019 RESID 44 (E): C 179.700 179.700 179.070 0.630 RESID 44 (E): CA 60.200 60.200 59.214 0.986 RESID 44 (E): CB 29.000 29.000 29.307 -0.307 RESID 44 (E): H 8.810 8.810 7.981 0.829 RESID 45 (Q): N 119.300 119.300 118.380 0.920 RESID 45 (Q): HA 4.220 4.220 4.125 0.096 RESID 45 (Q): C 178.500 178.500 178.665 -0.165 RESID 45 (Q): CA 58.300 58.300 58.480 -0.180 RESID 45 (Q): CB 29.200 29.200 28.251 0.949 RESID 45 (Q): H 7.800 7.800 7.742 0.058 RESID 46 (V): N 121.000 121.000 121.235 -0.235 RESID 46 (V): HA 3.400 3.400 3.658 -0.258 RESID 46 (V): C 177.500 177.500 178.343 -0.843 RESID 46 (V): CA 67.600 67.600 67.034 0.566 RESID 46 (V): CB 31.300 31.300 31.182 0.118 RESID 46 (V): H 8.420 8.420 8.333 0.087 RESID 47 (Q): N 115.900 115.900 117.729 -1.829 RESID 47 (Q): HA 3.890 3.890 3.972 -0.082 RESID 47 (Q): C 178.500 178.500 178.431 0.069 RESID 47 (Q): CA 58.800 58.800 58.577 0.223 RESID 47 (Q): CB 27.700 27.700 28.049 -0.349 RESID 47 (Q): H 7.470 7.470 8.481 -1.011 RESID 48 (E): N 121.400 121.400 121.210 0.190 RESID 48 (E): HA 4.120 4.120 4.056 0.064 RESID 48 (E): C 178.500 178.500 178.776 -0.276 RESID 48 (E): CA 59.300 59.300 59.690 -0.390 RESID 48 (E): CB 29.800 29.800 29.412 0.388 RESID 48 (E): H 7.940 7.940 8.041 -0.101 RESID 49 (V): N 120.300 120.300 120.065 0.235 RESID 49 (V): HA 3.590 3.590 3.806 -0.216 RESID 49 (V): CA 67.200 67.200 67.263 -0.063 RESID 49 (V): CB 31.500 31.500 31.648 -0.148 RESID 49 (V): H 8.580 8.580 8.325 0.255 RESID 50 (V): N 118.700 118.700 117.479 1.221 RESID 50 (V): HA 3.220 3.220 3.748 -0.528 RESID 50 (V): C 178.600 178.600 177.584 1.016 RESID 50 (V): CA 67.500 67.500 65.573 1.927 RESID 50 (V): CB 31.400 31.400 30.465 0.935 RESID 50 (V): H 8.350 8.350 8.141 0.209 RESID 51 (A): N 123.200 123.200 123.449 -0.249 RESID 51 (A): HA 3.830 3.830 4.071 -0.241 RESID 51 (A): C 180.100 180.100 179.023 1.077 RESID 51 (A): CA 55.300 55.300 54.980 0.320 RESID 51 (A): CB 17.700 17.700 18.330 -0.630 RESID 51 (A): H 8.320 8.320 7.827 0.493 RESID 52 (K): N 117.200 117.200 118.158 -0.958 RESID 52 (K): HA 4.120 4.120 4.323 -0.203 RESID 52 (K): C 180.200 180.200 179.199 1.001 RESID 52 (K): CA 59.200 59.200 58.305 0.895 RESID 52 (K): CB 32.700 32.700 33.285 -0.585 RESID 52 (K): H 8.170 8.170 7.851 0.319 RESID 53 (L): N 118.600 118.600 121.206 -2.606 RESID 53 (L): HA 3.390 3.390 3.468 -0.078 RESID 53 (L): C 176.300 176.300 177.637 -1.337 RESID 53 (L): CA 56.300 56.300 57.346 -1.046 RESID 53 (L): CB 44.300 44.300 41.063 3.237 RESID 53 (L): H 8.170 8.170 8.383 -0.213 RESID 54 (T): N 103.000 103.000 110.849 -7.849 RESID 54 (T): HA 3.490 3.490 4.196 -0.706 RESID 54 (T): C 173.600 173.600 174.273 -0.673 RESID 54 (T): CA 60.800 60.800 62.967 -2.167 RESID 54 (T): CB 69.700 69.700 68.855 0.845 RESID 54 (T): H 6.990 6.990 7.671 -0.681 RESID 55 (D): N 126.400 126.400 122.131 4.269 RESID 55 (D): HA 4.630 4.630 4.995 -0.365 RESID 55 (D): CA 52.600 52.600 50.528 2.072 RESID 55 (D): CB 42.200 42.200 42.177 0.023 RESID 55 (D): H 6.900 6.900 7.703 -0.803 RESID 56 (P): HA 4.340 4.340 4.386 -0.046 RESID 56 (P): C 178.500 178.500 177.459 1.041 RESID 56 (P): CA 65.100 65.100 64.187 0.913 RESID 56 (P): CB 32.100 32.100 32.133 -0.033 RESID 57 (E): N 115.700 115.700 118.340 -2.640 RESID 57 (E): C 176.300 176.300 177.955 -1.655 RESID 57 (E): CA 59.600 59.600 58.145 1.455 RESID 57 (E): CB 29.400 29.400 29.374 0.026 RESID 57 (E): H 8.640 8.640 8.276 0.364 RESID 58 (S): N 115.000 115.000 115.470 -0.470 RESID 58 (S): HA 4.260 4.260 4.295 -0.035 RESID 58 (S): C 177.400 177.400 176.959 0.441 RESID 58 (S): CA 62.900 62.900 61.857 1.043 RESID 58 (S): CB 69.300 69.300 62.825 6.474 RESID 58 (S): H 8.180 8.180 8.179 0.001 RESID 60 (A): N 123.000 123.000 123.199 -0.199 RESID 60 (A): HA 4.630 4.630 4.308 0.322 RESID 60 (A): C 180.600 180.600 179.305 1.295 RESID 60 (A): CA 53.600 53.600 54.872 -1.272 RESID 60 (A): CB 19.200 19.200 18.440 0.760 RESID 60 (A): H 8.020 8.020 7.546 0.474 RESID 61 (Q): N 114.000 114.000 116.196 -2.196 RESID 61 (Q): HA 4.020 4.020 4.191 -0.171 RESID 61 (Q): C 176.900 176.900 177.533 -0.633 RESID 61 (Q): CA 54.900 54.900 57.526 -2.626 RESID 61 (Q): CB 28.500 28.500 28.542 -0.042 RESID 61 (Q): H 7.500 7.500 7.839 -0.339 RESID 62 (I): N 123.900 123.900 119.888 4.012 RESID 62 (I): HA 3.780 3.780 3.785 -0.005 RESID 62 (I): C 176.800 176.800 177.278 -0.478 RESID 62 (I): CA 65.900 65.900 63.843 2.057 RESID 62 (I): CB 37.700 37.700 38.458 -0.758 RESID 62 (I): H 7.240 7.240 7.333 -0.093 RESID 63 (D): N 114.100 114.100 116.329 -2.229 RESID 63 (D): HA 4.810 4.810 4.729 0.081 RESID 63 (D): C 177.500 177.500 176.718 0.782 RESID 63 (D): CA 51.700 51.700 53.561 -1.861 RESID 63 (D): CB 40.300 40.300 43.963 -3.663 RESID 63 (D): H 7.860 7.860 7.785 0.075 RESID 64 (G): N 104.800 104.800 107.807 -3.007 RESID 64 (G): C 173.400 173.400 173.928 -0.528 RESID 64 (G): CA 45.900 45.900 45.481 0.419 RESID 64 (G): H 7.860 7.860 8.048 -0.188 RESID 65 (V): N 117.700 117.700 115.319 2.381 RESID 65 (V): HA 4.500 4.500 4.713 -0.213 RESID 65 (V): C 173.300 173.300 174.076 -0.776 RESID 65 (V): CA 60.100 60.100 59.887 0.213 RESID 65 (V): CB 36.100 36.100 35.058 1.042 RESID 65 (V): H 7.550 7.550 7.636 -0.086 RESID 66 (V): N 129.500 129.500 122.317 7.183 RESID 66 (V): HA 4.730 4.730 4.870 -0.140 RESID 66 (V): C 174.300 174.300 174.353 -0.053 RESID 66 (V): CA 61.500 61.500 61.447 0.053 RESID 66 (V): CB 31.800 31.800 33.333 -1.533 RESID 66 (V): H 8.540 8.540 8.347 0.193 RESID 67 (S): N 123.500 123.500 123.571 -0.071 RESID 67 (S): HA 5.510 5.510 4.921 0.589 RESID 67 (S): CA 55.700 55.700 57.029 -1.329 RESID 67 (S): CB 66.100 66.100 65.447 0.653 RESID 67 (S): H 9.370 9.370 8.420 0.950 RESID 68 (K): C 177.100 177.100 178.145 -1.045 RESID 69 (D): N 114.800 114.800 118.175 -3.375 RESID 69 (D): HA 4.450 4.450 4.452 -0.002 RESID 69 (D): C 178.800 178.800 177.694 1.106 RESID 69 (D): CA 56.900 56.900 57.086 -0.186 RESID 69 (D): CB 40.400 40.400 40.047 0.353 RESID 69 (D): H 8.420 8.420 8.640 -0.220 RESID 70 (E): N 120.300 120.300 119.949 0.351 RESID 70 (E): HA 4.150 4.150 4.121 0.029 RESID 70 (E): C 178.000 178.000 178.176 -0.176 RESID 70 (E): CA 59.200 59.200 59.104 0.096 RESID 70 (E): CB 28.600 28.600 29.184 -0.584 RESID 70 (E): H 7.600 7.600 7.756 -0.156 RESID 71 (I): N 119.100 119.100 121.313 -2.213 RESID 71 (I): HA 3.430 3.430 3.530 -0.100 RESID 71 (I): C 177.300 177.300 178.114 -0.814 RESID 71 (I): CA 67.300 67.300 65.430 1.870 RESID 71 (I): CB 37.800 37.800 37.529 0.271 RESID 71 (I): H 8.050 8.050 7.498 0.552 RESID 72 (E): N 116.200 116.200 118.630 -2.430 RESID 72 (E): HA 3.650 3.650 3.906 -0.256 RESID 72 (E): C 178.000 178.000 178.888 -0.888 RESID 72 (E): CA 61.000 61.000 59.552 1.448 RESID 72 (E): CB 30.200 30.200 29.053 1.147 RESID 72 (E): H 8.460 8.460 8.140 0.320 RESID 73 (K): N 118.600 118.600 120.937 -2.337 RESID 73 (K): C 179.000 179.000 178.899 0.101 RESID 73 (K): CA 59.400 59.400 58.883 0.517 RESID 73 (K): CB 32.600 32.600 32.034 0.566 RESID 73 (K): H 8.020 8.020 7.579 0.441 RESID 74 (F): N 118.500 118.500 117.622 0.878 RESID 74 (F): HA 4.320 4.320 4.303 0.017 RESID 74 (F): C 179.400 179.400 178.186 1.214 RESID 74 (F): CA 61.300 61.300 61.160 0.140 RESID 74 (F): CB 38.300 38.300 38.860 -0.560 RESID 74 (F): H 8.870 8.870 8.578 0.292 RESID 75 (I): N 119.000 119.000 119.811 -0.811 RESID 75 (I): HA 3.770 3.770 3.614 0.156 RESID 75 (I): C 177.900 177.900 178.254 -0.354 RESID 75 (I): CA 66.800 66.800 65.170 1.630 RESID 75 (I): CB 38.500 38.500 37.776 0.724 RESID 75 (I): H 8.570 8.570 8.193 0.377 RESID 76 (A): N 122.200 122.200 121.949 0.251 RESID 76 (A): HA 4.570 4.570 4.016 0.554 RESID 76 (A): C 181.000 181.000 178.999 2.001 RESID 76 (A): CA 54.600 54.600 54.713 -0.113 RESID 76 (A): CB 18.400 18.400 18.086 0.314 RESID 76 (A): H 8.230 8.230 8.408 -0.178 RESID 77 (D): N 117.200 117.200 118.182 -0.982 RESID 77 (D): HA 4.440 4.440 4.383 0.057 RESID 77 (D): C 177.200 177.200 177.296 -0.096 RESID 77 (D): CA 56.700 56.700 56.350 0.350 RESID 77 (D): CB 41.100 41.100 41.026 0.074 RESID 77 (D): H 7.900 7.900 7.909 -0.009 RESID 78 (V): N 118.100 118.100 118.606 -0.506 RESID 78 (V): HA 3.970 3.970 4.168 -0.198 RESID 78 (V): C 177.800 177.800 175.230 2.570 RESID 78 (V): CA 64.800 64.800 61.721 3.079 RESID 78 (V): CB 32.700 32.700 30.495 2.205 RESID 78 (V): H 7.730 7.730 7.653 0.077 RESID 79 (T): N 109.800 109.800 111.643 -1.843 RESID 79 (T): HA 4.100 4.100 3.865 0.235 RESID 79 (T): C 175.700 175.700 174.800 0.900 RESID 79 (T): CA 69.400 69.400 64.172 5.228 RESID 79 (T): CB 63.100 63.100 67.537 -4.437 RESID 79 (T): H 8.830 8.830 7.679 1.151 RESID 80 (K): N 115.700 115.700 120.599 -4.899 RESID 80 (K): HA 4.010 4.010 4.267 -0.257 RESID 80 (K): CA 55.700 55.700 57.649 -1.949 RESID 80 (K): CB 28.400 28.400 32.735 -4.335 RESID 80 (K): H 8.440 8.440 7.846 0.594 RESID 81 (D): N 119.600 119.600 117.180 2.420 RESID 81 (D): HA 4.850 4.850 4.230 0.620 RESID 81 (D): C 174.400 174.400 175.317 -0.917 RESID 81 (D): CA 51.200 51.200 56.955 -5.755 RESID 81 (D): CB 44.400 44.400 39.881 4.519 RESID 81 (D): H 8.140 8.140 7.942 0.198 RESID 82 (E): N 120.500 120.500 121.094 -0.594 RESID 82 (E): HA 4.450 4.450 4.668 -0.218 RESID 82 (E): CA 54.200 54.200 53.460 0.740 RESID 82 (E): CB 29.900 29.900 30.560 -0.660 RESID 82 (E): H 8.810 8.810 8.045 0.765 RESID 83 (P): HA 4.650 4.650 4.511 0.139 RESID 83 (P): C 176.900 176.900 176.141 0.759 RESID 83 (P): CA 62.400 62.400 62.559 -0.159 RESID 83 (P): CB 32.600 32.600 32.818 -0.218 RESID 84 (T): N 115.300 115.300 116.679 -1.379 RESID 84 (T): HA 4.590 4.590 4.518 0.072 RESID 84 (T): C 175.000 175.000 176.021 -1.021 RESID 84 (T): CA 59.800 59.800 59.062 0.738 RESID 84 (T): CB 71.700 71.700 71.518 0.182 RESID 84 (T): H 9.550 9.550 8.662 0.888 RESID 85 (A): N 124.400 124.400 126.995 -2.595 RESID 85 (A): HA 4.060 4.060 3.980 0.080 RESID 85 (A): C 180.900 180.900 179.057 1.843 RESID 85 (A): CA 55.300 55.300 55.352 -0.052 RESID 85 (A): CB 18.000 18.000 18.469 -0.469 RESID 85 (A): H 8.970 8.970 8.793 0.177 RESID 86 (Q): N 116.500 116.500 118.371 -1.871 RESID 86 (Q): HA 4.120 4.120 3.963 0.157 RESID 86 (Q): CA 58.900 58.900 59.366 -0.466 RESID 86 (Q): CB 28.100 28.100 28.410 -0.310 RESID 86 (Q): H 8.680 8.680 7.858 0.822 RESID 87 (D): N 122.300 122.300 120.221 2.079 RESID 87 (D): HA 4.600 4.600 4.395 0.205 RESID 87 (D): C 178.200 178.200 178.738 -0.538 RESID 87 (D): CA 57.800 57.800 57.524 0.276 RESID 87 (D): CB 39.700 39.700 40.603 -0.903 RESID 87 (D): H 7.820 7.820 7.738 0.082 RESID 88 (I): N 120.900 120.900 119.939 0.961 RESID 88 (I): HA 3.480 3.480 3.719 -0.239 RESID 88 (I): C 177.800 177.800 178.304 -0.504 RESID 88 (I): CA 65.800 65.800 64.861 0.939 RESID 88 (I): CB 38.300 38.300 37.779 0.520 RESID 88 (I): H 8.160 8.160 8.189 -0.029 RESID 89 (S): N 113.200 113.200 115.296 -2.096 RESID 89 (S): HA 4.240 4.240 4.184 0.056 RESID 89 (S): C 177.200 177.200 176.747 0.453 RESID 89 (S): CA 61.700 61.700 61.735 -0.035 RESID 89 (S): CB 62.700 62.700 62.973 -0.273 RESID 89 (S): H 7.970 7.970 8.336 -0.366 RESID 90 (R): N 123.100 123.100 121.837 1.263 RESID 90 (R): HA 4.110 4.110 4.050 0.060 RESID 90 (R): CA 59.900 59.900 58.934 0.966 RESID 90 (R): CB 31.700 31.700 29.812 1.888 RESID 90 (R): H 8.450 8.450 8.034 0.416 RESID 91 (V): N 119.200 119.200 119.572 -0.372 RESID 91 (V): HA 3.430 3.430 3.562 -0.132 RESID 91 (V): C 177.300 177.300 177.765 -0.465 RESID 91 (V): CA 66.800 66.800 66.836 -0.036 RESID 91 (V): CB 31.700 31.700 31.586 0.114 RESID 91 (V): H 8.140 8.140 8.454 -0.314 RESID 92 (A): N 121.100 121.100 121.187 -0.087 RESID 92 (A): HA 3.960 3.960 3.925 0.035 RESID 92 (A): C 179.200 179.200 179.676 -0.476 RESID 92 (A): CA 55.900 55.900 55.346 0.554 RESID 92 (A): CB 18.400 18.400 17.960 0.440 RESID 92 (A): H 9.020 9.020 8.349 0.671 RESID 93 (S): N 112.100 112.100 114.091 -1.991 RESID 93 (S): HA 4.240 4.240 4.177 0.063 RESID 93 (S): C 177.300 177.300 176.917 0.383 RESID 93 (S): CA 62.000 62.000 61.401 0.599 RESID 93 (S): CB 62.700 62.700 63.067 -0.367 RESID 93 (S): H 8.730 8.730 8.101 0.629 RESID 94 (R): N 122.500 122.500 121.367 1.133 RESID 94 (R): HA 4.260 4.260 4.060 0.200 RESID 94 (R): C 179.900 179.900 178.914 0.986 RESID 94 (R): CA 57.800 57.800 57.777 0.023 RESID 94 (R): CB 29.200 29.200 29.539 -0.339 RESID 94 (R): H 7.520 7.520 7.964 -0.444 RESID 95 (L): N 121.500 121.500 116.921 4.579 RESID 95 (L): HA 4.240 4.240 4.218 0.022 RESID 95 (L): C 179.000 179.000 178.566 0.434 RESID 95 (L): CA 58.100 58.100 57.770 0.330 RESID 95 (L): CB 41.800 41.800 40.881 0.919 RESID 95 (L): H 8.350 8.350 8.060 0.290 RESID 96 (A): N 121.900 121.900 120.799 1.101 RESID 96 (A): HA 4.320 4.320 4.149 0.171 RESID 96 (A): C 182.200 182.200 179.677 2.523 RESID 96 (A): CA 55.100 55.100 54.392 0.708 RESID 96 (A): CB 18.000 18.000 18.322 -0.322 RESID 96 (A): H 8.740 8.740 8.285 0.455 RESID 97 (A): N 121.400 121.400 120.540 0.860 RESID 97 (A): HA 4.230 4.230 4.149 0.081 RESID 97 (A): C 179.200 179.200 178.567 0.633 RESID 97 (A): CA 54.600 54.600 53.393 1.207 RESID 97 (A): CB 18.000 18.000 18.670 -0.670 RESID 97 (A): H 8.190 8.190 7.800 0.390 RESID 98 (G): N 103.500 103.500 106.427 -2.927 RESID 98 (G): C 173.700 173.700 174.790 -1.090 RESID 98 (G): CA 44.800 44.800 44.482 0.318 RESID 98 (G): H 7.710 7.710 7.549 0.161 RESID 99 (G): N 107.600 107.600 109.314 -1.714 RESID 99 (G): CA 45.200 45.200 44.690 0.510 RESID 99 (G): H 7.710 7.710 7.361 0.349 RESID 100 (W): N 123.600 123.600 127.219 -3.619 RESID 100 (W): CB 52.300 52.300 28.075 24.225 RESID 100 (W): H 7.820 7.820 8.350 -0.530 RESID 101 (P): HA 3.930 3.930 4.207 -0.277 RESID 101 (P): C 175.600 175.600 175.567 0.033 RESID 101 (P): CA 62.600 62.600 64.007 -1.407 RESID 101 (P): CB 34.200 34.200 31.075 3.126 RESID 102 (L): N 122.800 122.800 119.182 3.618 RESID 102 (L): H 8.470 8.470 7.623 0.847 RESID 103 (A): HA 4.660 4.660 4.532 0.128 RESID 103 (A): C 177.100 177.100 178.250 -1.150 RESID 103 (A): CA 51.500 51.500 51.513 -0.013 RESID 103 (A): CB 21.700 21.700 19.339 2.361 RESID 104 (G): N 108.500 108.500 112.063 -3.563 RESID 104 (G): C 173.900 173.900 174.550 -0.650 RESID 104 (G): CA 45.900 45.900 45.145 0.755 RESID 104 (G): H 8.700 8.700 8.954 -0.254 RESID 105 (V): N 116.700 116.700 117.827 -1.127 RESID 105 (V): HA 4.220 4.220 4.011 0.209 RESID 105 (V): C 174.700 174.700 176.503 -1.803 RESID 105 (V): CA 61.000 61.000 63.799 -2.799 RESID 105 (V): CB 33.100 33.100 32.260 0.840 RESID 105 (V): H 7.660 7.660 7.564 0.096 RESID 106 (D): N 125.100 125.100 121.372 3.728 RESID 106 (D): HA 4.670 4.670 4.805 -0.135 RESID 106 (D): C 176.500 176.500 176.149 0.351 RESID 106 (D): CA 54.000 54.000 54.534 -0.534 RESID 106 (D): CB 41.300 41.300 41.324 -0.024 RESID 106 (D): H 8.600 8.600 8.265 0.335 RESID 107 (S): N 117.400 117.400 118.163 -0.763 RESID 107 (S): HA 4.320 4.320 4.437 -0.117 RESID 107 (S): C 175.400 175.400 176.146 -0.746 RESID 107 (S): CA 59.500 59.500 60.021 -0.521 RESID 107 (S): CB 63.200 63.200 64.118 -0.918 RESID 107 (S): H 8.560 8.560 8.703 -0.143 RESID 108 (T): N 115.100 115.100 119.409 -4.309 RESID 108 (T): HA 4.260 4.260 4.111 0.149 RESID 108 (T): C 174.800 174.800 174.399 0.401 RESID 108 (T): CA 63.000 63.000 64.858 -1.858 RESID 108 (T): CB 69.300 69.300 68.863 0.437 RESID 108 (T): H 8.230 8.230 8.366 -0.136 RESID 109 (A): N 125.000 125.000 121.239 3.761 RESID 109 (A): HA 4.360 4.360 4.269 0.091 RESID 109 (A): C 177.500 177.500 176.775 0.725 RESID 109 (A): CA 52.500 52.500 52.378 0.122 RESID 109 (A): CB 19.100 19.100 18.713 0.387 RESID 109 (A): H 8.020 8.020 7.802 0.218 RESID 110 (L): N 119.400 119.400 120.656 -1.256 RESID 110 (L): HA 4.350 4.350 4.476 -0.126 RESID 110 (L): C 176.800 176.800 175.988 0.812 RESID 110 (L): CA 55.000 55.000 54.196 0.804 RESID 110 (L): CB 42.000 42.000 40.899 1.101 RESID 110 (L): H 7.880 7.880 7.471 0.409 RESID 111 (N): N 118.700 118.700 122.555 -3.855 RESID 111 (N): HA 4.730 4.730 4.604 0.126 RESID 111 (N): C 173.600 173.600 174.705 -1.105 RESID 111 (N): CA 52.900 52.900 53.756 -0.856 RESID 111 (N): CB 39.000 39.000 39.615 -0.615 RESID 111 (N): H 8.230 8.230 8.822 -0.592 N HA C CA CB H RESID 11 (T): 0.703 -0.652 2.023 0.242 -0.452 -0.544 RESID 12 (L): 3.181 ----- 1.841 1.222 -2.391 -0.395 RESID 13 (E): 1.568 -0.107 -0.037 0.725 -0.943 -0.207 RESID 14 (A): 0.776 ----- ----- -0.343 1.166 0.047 RESID 15 (Q): -4.227 0.044 1.305 0.197 -0.483 -0.379 RESID 16 (T): -1.426 ----- -0.100 -0.744 0.377 0.396 RESID 17 (Q): -4.322 ----- 0.668 0.369 0.267 -0.025 RESID 18 (G): -3.744 ----- ----- -0.087 ----- 0.292 RESID 19 (P): ----- 0.030 0.185 -0.194 0.018 ----- RESID 20 (G): 3.489 ----- -1.330 -0.515 ----- -0.018 RESID 21 (S): -1.150 -0.082 0.111 -0.866 1.402 -0.294 RESID 22 (P): ----- -0.246 1.217 1.184 1.764 ----- RESID 23 (E): 0.733 -0.070 -0.632 0.939 0.679 0.906 RESID 24 (G): 0.379 ----- -0.441 -0.066 ----- -0.357 RESID 25 (V): 1.889 -0.093 ----- 0.704 -0.096 0.604 RESID 27 (P): ----- 0.122 0.525 -0.557 0.009 ----- RESID 28 (T): -1.658 -0.038 -0.889 0.637 0.093 -0.029 RESID 29 (D): -2.812 0.247 ----- -0.890 0.103 -0.432 RESID 30 (R): 0.050 0.045 -0.922 0.597 0.209 0.417 RESID 31 (F): 1.576 ----- ----- ----- 0.273 -0.168 RESID 32 (P): ----- -0.061 1.816 0.506 0.817 ----- RESID 33 (L): 0.435 -0.291 ----- 1.710 -2.418 0.705 RESID 34 (L): 0.004 -0.196 -0.526 0.956 0.075 -0.430 RESID 35 (A): 1.132 -0.002 0.488 0.138 1.530 -0.213 RESID 36 (L): -2.123 -0.392 ----- 0.145 -1.152 -0.194 RESID 37 (L): 2.450 -0.233 1.765 -0.314 -0.871 0.049 RESID 38 (R): -3.072 -0.249 0.529 0.407 -1.035 -0.116 RESID 39 (R): 4.273 0.067 -1.178 -0.513 0.412 0.396 RESID 40 (T): -0.320 0.489 1.262 -2.651 2.070 0.496 RESID 41 (L): -4.206 -0.146 3.040 0.987 1.604 0.747 RESID 42 (T): -3.347 0.343 -0.262 -0.570 -0.418 0.617 RESID 43 (E): -2.127 0.035 0.823 -0.255 -0.703 0.008 RESID 44 (E): -0.260 0.019 0.630 0.986 -0.307 0.829 RESID 45 (Q): 0.920 0.096 -0.165 -0.180 0.949 0.058 RESID 46 (V): -0.235 -0.258 -0.843 0.566 0.118 0.087 RESID 47 (Q): -1.829 -0.082 0.069 0.223 -0.349 -1.011 RESID 48 (E): 0.190 0.064 -0.276 -0.390 0.388 -0.101 RESID 49 (V): 0.235 -0.216 ----- -0.063 -0.148 0.255 RESID 50 (V): 1.221 -0.528 1.016 1.927 0.935 0.209 RESID 51 (A): -0.249 -0.241 1.077 0.320 -0.630 0.493 RESID 52 (K): -0.958 -0.203 1.001 0.895 -0.585 0.319 RESID 53 (L): -2.606 -0.078 -1.337 -1.046 3.237 -0.213 RESID 54 (T): -7.849 -0.706 -0.673 -2.167 0.845 -0.681 RESID 55 (D): 4.269 -0.365 ----- 2.072 0.023 -0.803 RESID 56 (P): ----- -0.046 1.041 0.913 -0.033 ----- RESID 57 (E): -2.640 ----- -1.655 1.455 0.026 0.364 RESID 58 (S): -0.470 -0.035 0.441 1.043 6.474 0.001 RESID 60 (A): -0.199 0.322 1.295 -1.272 0.760 0.474 RESID 61 (Q): -2.196 -0.171 -0.633 -2.626 -0.042 -0.339 RESID 62 (I): 4.012 -0.005 -0.478 2.057 -0.758 -0.093 RESID 63 (D): -2.229 0.081 0.782 -1.861 -3.663 0.075 RESID 64 (G): -3.007 ----- -0.528 0.419 ----- -0.188 RESID 65 (V): 2.381 -0.213 -0.776 0.213 1.042 -0.086 RESID 66 (V): 7.183 -0.140 -0.053 0.053 -1.533 0.193 RESID 67 (S): -0.071 0.589 ----- -1.329 0.653 0.950 RESID 68 (K): ----- ----- -1.045 ----- ----- ----- RESID 69 (D): -3.375 -0.002 1.106 -0.186 0.353 -0.220 RESID 70 (E): 0.351 0.029 -0.176 0.096 -0.584 -0.156 RESID 71 (I): -2.213 -0.100 -0.814 1.870 0.271 0.552 RESID 72 (E): -2.430 -0.256 -0.888 1.448 1.147 0.320 RESID 73 (K): -2.337 ----- 0.101 0.517 0.566 0.441 RESID 74 (F): 0.878 0.017 1.214 0.140 -0.560 0.292 RESID 75 (I): -0.811 0.156 -0.354 1.630 0.724 0.377 RESID 76 (A): 0.251 0.554 2.001 -0.113 0.314 -0.178 RESID 77 (D): -0.982 0.057 -0.096 0.350 0.074 -0.009 RESID 78 (V): -0.506 -0.198 2.570 3.079 2.205 0.077 RESID 79 (T): -1.843 0.235 0.900 5.228 -4.437 1.151 RESID 80 (K): -4.899 -0.257 ----- -1.949 -4.335 0.594 RESID 81 (D): 2.420 0.620 -0.917 -5.755 4.519 0.198 RESID 82 (E): -0.594 -0.218 ----- 0.740 -0.660 0.765 RESID 83 (P): ----- 0.139 0.759 -0.159 -0.218 ----- RESID 84 (T): -1.379 0.072 -1.021 0.738 0.182 0.888 RESID 85 (A): -2.595 0.080 1.843 -0.052 -0.469 0.177 RESID 86 (Q): -1.871 0.157 ----- -0.466 -0.310 0.822 RESID 87 (D): 2.079 0.205 -0.538 0.276 -0.903 0.082 RESID 88 (I): 0.961 -0.239 -0.504 0.939 0.520 -0.029 RESID 89 (S): -2.096 0.056 0.453 -0.035 -0.273 -0.366 RESID 90 (R): 1.263 0.060 ----- 0.966 1.888 0.416 RESID 91 (V): -0.372 -0.132 -0.465 -0.036 0.114 -0.314 RESID 92 (A): -0.087 0.035 -0.476 0.554 0.440 0.671 RESID 93 (S): -1.991 0.063 0.383 0.599 -0.367 0.629 RESID 94 (R): 1.133 0.200 0.986 0.023 -0.339 -0.444 RESID 95 (L): 4.579 0.022 0.434 0.330 0.919 0.290 RESID 96 (A): 1.101 0.171 2.523 0.708 -0.322 0.455 RESID 97 (A): 0.860 0.081 0.633 1.207 -0.670 0.390 RESID 98 (G): -2.927 ----- -1.090 0.318 ----- 0.161 RESID 99 (G): -1.714 ----- ----- 0.510 ----- 0.349 RESID 100 (W): -3.619 ----- ----- ----- 24.225 -0.530 RESID 101 (P): ----- -0.277 0.033 -1.407 3.126 ----- RESID 102 (L): 3.618 ----- ----- ----- ----- 0.847 RESID 103 (A): ----- 0.128 -1.150 -0.013 2.361 ----- RESID 104 (G): -3.563 ----- -0.650 0.755 ----- -0.254 RESID 105 (V): -1.127 0.209 -1.803 -2.799 0.840 0.096 RESID 106 (D): 3.728 -0.135 0.351 -0.534 -0.024 0.335 RESID 107 (S): -0.763 -0.117 -0.746 -0.521 -0.918 -0.143 RESID 108 (T): -4.309 0.149 0.401 -1.858 0.437 -0.136 RESID 109 (A): 3.761 0.091 0.725 0.122 0.387 0.218 RESID 110 (L): -1.256 -0.126 0.812 0.804 1.101 0.409 RESID 111 (N): -3.855 0.126 -1.105 -0.856 -0.615 -0.592 DATA CS_STAT_INFO N RMS: 2.570 ppm Count: 90 Average Difference: 0.476 +/- 2.540 ppm DATA CS_STAT_INFO HA RMS: 0.244 ppm Count: 98 Average Difference: -0.003 +/- 0.245 ppm DATA CS_STAT_INFO C RMS: 1.059 ppm Count: 83 Average Difference: -0.203 +/- 1.045 ppm DATA CS_STAT_INFO CA RMS: 1.310 ppm Count: 96 Average Difference: -0.132 +/- 1.310 ppm DATA CS_STAT_INFO CB RMS: 2.960 ppm Count: 90 Average Difference: -0.445 +/- 2.943 ppm DATA CS_STAT_INFO HN RMS: 0.447 ppm Count: 91 Average Difference: -0.126 +/- 0.432 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 10 (G): C 174.100 174.100 173.988 0.112 RESID 10 (G): CA 45.300 45.300 44.421 0.879 RESID 10 (G): H 8.500 8.500 8.481 0.019 RESID 11 (T): N 113.700 113.700 118.299 -4.599 RESID 11 (T): HA 4.350 4.350 4.360 -0.010 RESID 11 (T): C 174.700 174.700 174.573 0.127 RESID 11 (T): CA 62.000 62.000 61.447 0.553 RESID 11 (T): CB 69.800 69.800 69.616 0.184 RESID 11 (T): H 8.100 8.100 7.609 0.491 RESID 12 (L): N 124.100 124.100 128.370 -4.270 RESID 12 (L): C 177.600 177.600 176.868 0.732 RESID 12 (L): CA 55.400 55.400 54.311 1.089 RESID 12 (L): CB 42.000 42.000 42.535 -0.535 RESID 12 (L): H 8.380 8.380 8.534 -0.154 RESID 13 (E): N 121.500 121.500 125.618 -4.118 RESID 13 (E): HA 4.220 4.220 4.286 -0.066 RESID 13 (E): C 176.300 176.300 176.085 0.215 RESID 13 (E): CA 56.900 56.900 56.373 0.527 RESID 13 (E): CB 29.600 29.600 29.370 0.230 RESID 13 (E): H 8.440 8.440 8.795 -0.355 RESID 14 (A): N 124.300 124.300 129.604 -5.304 RESID 14 (A): CA 52.600 52.600 51.428 1.172 RESID 14 (A): CB 19.000 19.000 19.608 -0.608 RESID 14 (A): H 8.280 8.280 8.529 -0.249 RESID 15 (Q): N 118.700 118.700 124.324 -5.624 RESID 15 (Q): HA 4.400 4.400 4.085 0.315 RESID 15 (Q): C 176.300 176.300 177.261 -0.961 RESID 15 (Q): CA 55.800 55.800 58.447 -2.647 RESID 15 (Q): CB 29.300 29.300 28.505 0.795 RESID 15 (Q): H 8.360 8.360 8.814 -0.454 RESID 16 (T): N 114.800 114.800 112.199 2.601 RESID 16 (T): C 174.400 174.400 175.385 -0.985 RESID 16 (T): CA 62.000 62.000 63.324 -1.324 RESID 16 (T): CB 69.700 69.700 67.802 1.898 RESID 16 (T): H 8.200 8.200 8.402 -0.202 RESID 17 (Q): N 122.200 122.200 120.171 2.029 RESID 17 (Q): C 175.900 175.900 176.340 -0.440 RESID 17 (Q): CA 55.500 55.500 56.418 -0.918 RESID 17 (Q): CB 29.600 29.600 29.241 0.359 RESID 17 (Q): H 8.430 8.430 7.352 1.078 RESID 18 (G): N 110.100 110.100 107.086 3.014 RESID 18 (G): CA 44.500 44.500 42.685 1.815 RESID 18 (G): H 8.360 8.360 7.719 0.641 RESID 19 (P): HA 4.460 4.460 4.324 0.136 RESID 19 (P): C 177.700 177.700 177.024 0.676 RESID 19 (P): CA 63.600 63.600 63.743 -0.143 RESID 19 (P): CB 31.900 31.900 32.494 -0.594 RESID 20 (G): N 109.600 109.600 106.326 3.274 RESID 20 (G): C 174.100 174.100 173.776 0.324 RESID 20 (G): CA 45.200 45.200 44.903 0.297 RESID 20 (G): H 8.630 8.630 7.768 0.862 RESID 21 (S): N 115.300 115.300 116.133 -0.833 RESID 21 (S): HA 4.460 4.460 4.336 0.124 RESID 21 (S): C 174.100 174.100 172.341 1.759 RESID 21 (S): CA 58.300 58.300 57.939 0.361 RESID 21 (S): CB 63.900 63.900 64.008 -0.108 RESID 21 (S): H 8.150 8.150 8.428 -0.278 RESID 22 (P): HA 4.440 4.440 4.397 0.043 RESID 22 (P): C 176.800 176.800 175.496 1.304 RESID 22 (P): CA 63.100 63.100 63.288 -0.189 RESID 22 (P): CB 32.100 32.100 30.705 1.395 RESID 23 (E): N 120.900 120.900 123.809 -2.909 RESID 23 (E): HA 4.280 4.280 4.501 -0.221 RESID 23 (E): C 177.000 177.000 176.727 0.273 RESID 23 (E): CA 56.600 56.600 56.036 0.564 RESID 23 (E): CB 30.400 30.400 31.802 -1.402 RESID 23 (E): H 8.630 8.630 8.244 0.386 RESID 24 (G): N 109.800 109.800 113.280 -3.480 RESID 24 (G): C 173.600 173.600 174.220 -0.620 RESID 24 (G): CA 45.100 45.100 45.615 -0.515 RESID 24 (G): H 8.450 8.450 8.764 -0.314 RESID 25 (V): N 120.600 120.600 119.719 0.881 RESID 25 (V): HA 4.460 4.460 4.493 -0.033 RESID 25 (V): CA 59.700 59.700 58.942 0.758 RESID 25 (V): CB 32.600 32.600 33.388 -0.788 RESID 25 (V): H 7.990 7.990 7.580 0.410 RESID 27 (P): HA 4.520 4.520 4.333 0.187 RESID 27 (P): C 177.200 177.200 176.161 1.039 RESID 27 (P): CA 63.100 63.100 63.536 -0.436 RESID 27 (P): CB 32.000 32.000 31.440 0.560 RESID 28 (T): N 113.000 113.000 119.800 -6.800 RESID 28 (T): HA 4.270 4.270 4.443 -0.173 RESID 28 (T): C 174.400 174.400 174.764 -0.364 RESID 28 (T): CA 62.000 62.000 60.856 1.144 RESID 28 (T): CB 69.700 69.700 71.173 -1.473 RESID 28 (T): H 8.160 8.160 7.983 0.177 RESID 29 (D): N 122.100 122.100 121.893 0.207 RESID 29 (D): HA 4.580 4.580 4.092 0.488 RESID 29 (D): CA 54.300 54.300 54.792 -0.492 RESID 29 (D): CB 40.900 40.900 41.049 -0.149 RESID 29 (D): H 8.290 8.290 8.456 -0.166 RESID 30 (R): N 120.300 120.300 120.143 0.157 RESID 30 (R): HA 4.190 4.190 4.139 0.051 RESID 30 (R): C 175.600 175.600 175.580 0.020 RESID 30 (R): CA 56.200 56.200 55.893 0.307 RESID 30 (R): CB 30.800 30.800 27.788 3.012 RESID 30 (R): H 8.070 8.070 7.790 0.280 RESID 31 (F): N 120.500 120.500 124.483 -3.983 RESID 31 (F): CB 38.800 38.800 39.256 -0.456 RESID 31 (F): H 8.240 8.240 7.784 0.456 RESID 32 (P): HA 4.440 4.440 4.424 0.016 RESID 32 (P): C 177.200 177.200 175.484 1.716 RESID 32 (P): CA 63.400 63.400 63.385 0.016 RESID 32 (P): CB 31.700 31.700 31.643 0.057 RESID 33 (L): N 121.000 121.000 121.140 -0.140 RESID 33 (L): HA 4.330 4.330 4.513 -0.183 RESID 33 (L): CA 55.600 55.600 54.065 1.535 RESID 33 (L): CB 42.100 42.100 41.969 0.130 RESID 33 (L): H 8.290 8.290 7.650 0.640 RESID 34 (L): N 122.100 122.100 123.356 -1.256 RESID 34 (L): HA 4.310 4.310 4.510 -0.200 RESID 34 (L): C 177.300 177.300 177.832 -0.532 RESID 34 (L): CA 55.200 55.200 54.768 0.432 RESID 34 (L): CB 41.900 41.900 41.989 -0.089 RESID 34 (L): H 8.110 8.110 8.584 -0.474 RESID 35 (A): N 123.400 123.400 121.934 1.466 RESID 35 (A): HA 4.280 4.280 4.289 -0.009 RESID 35 (A): C 177.600 177.600 178.300 -0.700 RESID 35 (A): CA 52.700 52.700 51.896 0.804 RESID 35 (A): CB 18.800 18.800 16.710 2.090 RESID 35 (A): H 8.140 8.140 8.196 -0.056 RESID 36 (L): N 120.000 120.000 120.150 -0.150 RESID 36 (L): HA 4.260 4.260 4.104 0.156 RESID 36 (L): CA 55.500 55.500 56.995 -1.495 RESID 36 (L): CB 42.000 42.000 42.336 -0.336 RESID 36 (L): H 7.990 7.990 7.921 0.069 RESID 37 (L): N 122.700 122.700 111.859 10.841 RESID 37 (L): HA 4.380 4.380 4.697 -0.317 RESID 37 (L): C 177.100 177.100 175.252 1.848 RESID 37 (L): CA 55.000 55.000 54.616 0.384 RESID 37 (L): CB 42.100 42.100 43.680 -1.580 RESID 37 (L): H 8.190 8.190 7.715 0.475 RESID 38 (R): N 121.600 121.600 120.767 0.833 RESID 38 (R): HA 4.470 4.470 4.667 -0.197 RESID 38 (R): C 176.200 176.200 175.421 0.779 RESID 38 (R): CA 55.100 55.100 54.440 0.660 RESID 38 (R): CB 31.200 31.200 32.288 -1.087 RESID 38 (R): H 8.040 8.040 8.735 -0.695 RESID 39 (R): N 123.600 123.600 118.779 4.821 RESID 39 (R): HA 4.370 4.370 4.265 0.105 RESID 39 (R): C 175.500 175.500 176.974 -1.474 RESID 39 (R): CA 56.700 56.700 57.615 -0.915 RESID 39 (R): CB 31.200 31.200 30.730 0.470 RESID 39 (R): H 8.840 8.840 8.384 0.456 RESID 40 (T): N 113.900 113.900 114.583 -0.683 RESID 40 (T): HA 4.770 4.770 4.329 0.441 RESID 40 (T): C 175.300 175.300 173.946 1.354 RESID 40 (T): CA 59.500 59.500 62.286 -2.786 RESID 40 (T): CB 71.700 71.700 69.723 1.977 RESID 40 (T): H 8.150 8.150 7.691 0.459 RESID 41 (L): N 123.100 123.100 127.843 -4.743 RESID 41 (L): HA 4.470 4.470 4.619 -0.149 RESID 41 (L): C 179.700 179.700 175.966 3.734 RESID 41 (L): CA 54.900 54.900 54.090 0.810 RESID 41 (L): CB 43.000 43.000 41.614 1.386 RESID 41 (L): H 9.480 9.480 8.770 0.710 RESID 42 (T): N 115.100 115.100 117.866 -2.766 RESID 42 (T): HA 4.580 4.580 4.314 0.266 RESID 42 (T): C 175.400 175.400 175.641 -0.241 RESID 42 (T): CA 60.900 60.900 61.102 -0.202 RESID 42 (T): CB 70.600 70.600 71.090 -0.490 RESID 42 (T): H 8.790 8.790 8.122 0.668 RESID 43 (E): N 121.400 121.400 122.622 -1.222 RESID 43 (E): HA 4.020 4.020 3.975 0.045 RESID 43 (E): C 179.100 179.100 178.321 0.779 RESID 43 (E): CA 59.700 59.700 60.177 -0.477 RESID 43 (E): CB 28.900 28.900 29.560 -0.660 RESID 43 (E): H 9.020 9.020 8.974 0.046 RESID 44 (E): N 118.300 118.300 118.193 0.107 RESID 44 (E): HA 4.020 4.020 3.978 0.042 RESID 44 (E): C 179.700 179.700 179.226 0.474 RESID 44 (E): CA 60.200 60.200 59.500 0.700 RESID 44 (E): CB 29.000 29.000 29.071 -0.071 RESID 44 (E): H 8.810 8.810 8.544 0.266 RESID 45 (Q): N 119.300 119.300 118.300 1.000 RESID 45 (Q): HA 4.220 4.220 4.129 0.091 RESID 45 (Q): C 178.500 178.500 178.837 -0.337 RESID 45 (Q): CA 58.300 58.300 58.548 -0.248 RESID 45 (Q): CB 29.200 29.200 28.439 0.761 RESID 45 (Q): H 7.800 7.800 7.598 0.202 RESID 46 (V): N 121.000 121.000 121.273 -0.273 RESID 46 (V): HA 3.400 3.400 3.649 -0.249 RESID 46 (V): C 177.500 177.500 178.337 -0.837 RESID 46 (V): CA 67.600 67.600 67.036 0.564 RESID 46 (V): CB 31.300 31.300 31.236 0.064 RESID 46 (V): H 8.420 8.420 8.399 0.021 RESID 47 (Q): N 115.900 115.900 117.732 -1.832 RESID 47 (Q): HA 3.890 3.890 3.945 -0.055 RESID 47 (Q): C 178.500 178.500 178.448 0.052 RESID 47 (Q): CA 58.800 58.800 58.656 0.144 RESID 47 (Q): CB 27.700 27.700 28.004 -0.304 RESID 47 (Q): H 7.470 7.470 8.313 -0.843 RESID 48 (E): N 121.400 121.400 120.941 0.459 RESID 48 (E): HA 4.120 4.120 4.050 0.070 RESID 48 (E): C 178.500 178.500 178.817 -0.317 RESID 48 (E): CA 59.300 59.300 59.669 -0.369 RESID 48 (E): CB 29.800 29.800 29.378 0.422 RESID 48 (E): H 7.940 7.940 8.046 -0.106 RESID 49 (V): N 120.300 120.300 120.702 -0.402 RESID 49 (V): HA 3.590 3.590 3.767 -0.177 RESID 49 (V): CA 67.200 67.200 67.142 0.057 RESID 49 (V): CB 31.500 31.500 31.642 -0.142 RESID 49 (V): H 8.580 8.580 8.293 0.287 RESID 50 (V): N 118.700 118.700 118.956 -0.256 RESID 50 (V): HA 3.220 3.220 3.601 -0.381 RESID 50 (V): C 178.600 178.600 178.100 0.500 RESID 50 (V): CA 67.500 67.500 65.666 1.833 RESID 50 (V): CB 31.400 31.400 30.302 1.098 RESID 50 (V): H 8.350 8.350 8.128 0.222 RESID 51 (A): N 123.200 123.200 122.917 0.283 RESID 51 (A): HA 3.830 3.830 4.033 -0.203 RESID 51 (A): C 180.100 180.100 178.670 1.430 RESID 51 (A): CA 55.300 55.300 55.274 0.026 RESID 51 (A): CB 17.700 17.700 18.500 -0.800 RESID 51 (A): H 8.320 8.320 8.034 0.286 RESID 52 (K): N 117.200 117.200 116.483 0.717 RESID 52 (K): HA 4.120 4.120 4.502 -0.382 RESID 52 (K): C 180.200 180.200 179.650 0.550 RESID 52 (K): CA 59.200 59.200 58.299 0.901 RESID 52 (K): CB 32.700 32.700 32.828 -0.128 RESID 52 (K): H 8.170 8.170 7.854 0.316 RESID 53 (L): N 118.600 118.600 121.031 -2.431 RESID 53 (L): HA 3.390 3.390 3.109 0.281 RESID 53 (L): C 176.300 176.300 177.611 -1.311 RESID 53 (L): CA 56.300 56.300 57.295 -0.996 RESID 53 (L): CB 44.300 44.300 41.179 3.121 RESID 53 (L): H 8.170 8.170 8.414 -0.244 RESID 54 (T): N 103.000 103.000 112.111 -9.111 RESID 54 (T): HA 3.490 3.490 4.306 -0.816 RESID 54 (T): C 173.600 173.600 173.539 0.061 RESID 54 (T): CA 60.800 60.800 60.654 0.146 RESID 54 (T): CB 69.700 69.700 68.857 0.843 RESID 54 (T): H 6.990 6.990 7.537 -0.547 RESID 55 (D): N 126.400 126.400 125.692 0.708 RESID 55 (D): HA 4.630 4.630 4.755 -0.125 RESID 55 (D): CA 52.600 52.600 54.686 -2.086 RESID 55 (D): CB 42.200 42.200 41.161 1.038 RESID 55 (D): H 6.900 6.900 7.659 -0.759 RESID 56 (P): HA 4.340 4.340 4.091 0.249 RESID 56 (P): C 178.500 178.500 177.979 0.521 RESID 56 (P): CA 65.100 65.100 65.729 -0.629 RESID 56 (P): CB 32.100 32.100 32.120 -0.020 RESID 57 (E): N 115.700 115.700 115.245 0.455 RESID 57 (E): C 176.300 176.300 178.235 -1.935 RESID 57 (E): CA 59.600 59.600 57.213 2.387 RESID 57 (E): CB 29.400 29.400 29.644 -0.244 RESID 57 (E): H 8.640 8.640 8.367 0.273 RESID 58 (S): N 115.000 115.000 116.411 -1.411 RESID 58 (S): HA 4.260 4.260 4.446 -0.186 RESID 58 (S): C 177.400 177.400 176.466 0.934 RESID 58 (S): CA 62.900 62.900 61.096 1.804 RESID 58 (S): CB 69.300 69.300 62.771 6.529 RESID 58 (S): H 8.180 8.180 8.446 -0.266 RESID 60 (A): N 123.000 123.000 123.957 -0.957 RESID 60 (A): HA 4.630 4.630 4.318 0.312 RESID 60 (A): C 180.600 180.600 178.518 2.082 RESID 60 (A): CA 53.600 53.600 53.504 0.096 RESID 60 (A): CB 19.200 19.200 18.796 0.405 RESID 60 (A): H 8.020 8.020 7.871 0.149 RESID 61 (Q): N 114.000 114.000 119.116 -5.116 RESID 61 (Q): HA 4.020 4.020 4.092 -0.072 RESID 61 (Q): C 176.900 176.900 177.843 -0.943 RESID 61 (Q): CA 54.900 54.900 58.406 -3.506 RESID 61 (Q): CB 28.500 28.500 28.584 -0.084 RESID 61 (Q): H 7.500 7.500 8.146 -0.646 RESID 62 (I): N 123.900 123.900 119.182 4.718 RESID 62 (I): HA 3.780 3.780 3.793 -0.013 RESID 62 (I): C 176.800 176.800 177.451 -0.651 RESID 62 (I): CA 65.900 65.900 63.950 1.950 RESID 62 (I): CB 37.700 37.700 38.050 -0.350 RESID 62 (I): H 7.240 7.240 7.772 -0.532 RESID 63 (D): N 114.100 114.100 117.441 -3.341 RESID 63 (D): HA 4.810 4.810 4.714 0.096 RESID 63 (D): C 177.500 177.500 177.127 0.373 RESID 63 (D): CA 51.700 51.700 54.225 -2.525 RESID 63 (D): CB 40.300 40.300 42.464 -2.164 RESID 63 (D): H 7.860 7.860 7.749 0.111 RESID 64 (G): N 104.800 104.800 109.014 -4.214 RESID 64 (G): C 173.400 173.400 173.549 -0.149 RESID 64 (G): CA 45.900 45.900 45.887 0.013 RESID 64 (G): H 7.860 7.860 7.981 -0.121 RESID 65 (V): N 117.700 117.700 117.509 0.191 RESID 65 (V): HA 4.500 4.500 4.306 0.194 RESID 65 (V): C 173.300 173.300 174.015 -0.715 RESID 65 (V): CA 60.100 60.100 60.707 -0.607 RESID 65 (V): CB 36.100 36.100 34.507 1.593 RESID 65 (V): H 7.550 7.550 7.655 -0.105 RESID 66 (V): N 129.500 129.500 124.727 4.773 RESID 66 (V): HA 4.730 4.730 4.516 0.214 RESID 66 (V): C 174.300 174.300 174.877 -0.577 RESID 66 (V): CA 61.500 61.500 61.699 -0.199 RESID 66 (V): CB 31.800 31.800 32.122 -0.322 RESID 66 (V): H 8.540 8.540 8.390 0.150 RESID 67 (S): N 123.500 123.500 124.012 -0.512 RESID 67 (S): HA 5.510 5.510 4.736 0.774 RESID 67 (S): CA 55.700 55.700 56.924 -1.224 RESID 67 (S): CB 66.100 66.100 65.943 0.157 RESID 67 (S): H 9.370 9.370 8.371 0.999 RESID 68 (K): C 177.100 177.100 178.131 -1.031 RESID 69 (D): N 114.800 114.800 118.330 -3.530 RESID 69 (D): HA 4.450 4.450 4.361 0.089 RESID 69 (D): C 178.800 178.800 177.702 1.098 RESID 69 (D): CA 56.900 56.900 56.713 0.187 RESID 69 (D): CB 40.400 40.400 40.452 -0.052 RESID 69 (D): H 8.420 8.420 8.667 -0.247 RESID 70 (E): N 120.300 120.300 119.320 0.980 RESID 70 (E): HA 4.150 4.150 4.098 0.052 RESID 70 (E): C 178.000 178.000 178.825 -0.825 RESID 70 (E): CA 59.200 59.200 59.316 -0.116 RESID 70 (E): CB 28.600 28.600 29.201 -0.601 RESID 70 (E): H 7.600 7.600 8.183 -0.583 RESID 71 (I): N 119.100 119.100 121.033 -1.933 RESID 71 (I): HA 3.430 3.430 3.669 -0.239 RESID 71 (I): C 177.300 177.300 178.254 -0.954 RESID 71 (I): CA 67.300 67.300 65.225 2.075 RESID 71 (I): CB 37.800 37.800 37.776 0.023 RESID 71 (I): H 8.050 8.050 7.590 0.460 RESID 72 (E): N 116.200 116.200 119.182 -2.982 RESID 72 (E): HA 3.650 3.650 3.892 -0.242 RESID 72 (E): C 178.000 178.000 178.879 -0.879 RESID 72 (E): CA 61.000 61.000 59.741 1.259 RESID 72 (E): CB 30.200 30.200 29.101 1.099 RESID 72 (E): H 8.460 8.460 8.468 -0.008 RESID 73 (K): N 118.600 118.600 120.461 -1.861 RESID 73 (K): C 179.000 179.000 178.849 0.151 RESID 73 (K): CA 59.400 59.400 59.526 -0.126 RESID 73 (K): CB 32.600 32.600 32.422 0.178 RESID 73 (K): H 8.020 8.020 8.308 -0.288 RESID 74 (F): N 118.500 118.500 118.073 0.427 RESID 74 (F): HA 4.320 4.320 4.228 0.092 RESID 74 (F): C 179.400 179.400 178.385 1.015 RESID 74 (F): CA 61.300 61.300 61.653 -0.353 RESID 74 (F): CB 38.300 38.300 38.944 -0.644 RESID 74 (F): H 8.870 8.870 8.322 0.548 RESID 75 (I): N 119.000 119.000 119.827 -0.827 RESID 75 (I): HA 3.770 3.770 3.593 0.177 RESID 75 (I): C 177.900 177.900 178.319 -0.419 RESID 75 (I): CA 66.800 66.800 65.231 1.569 RESID 75 (I): CB 38.500 38.500 37.666 0.834 RESID 75 (I): H 8.570 8.570 8.363 0.207 RESID 76 (A): N 122.200 122.200 122.168 0.032 RESID 76 (A): HA 4.570 4.570 3.908 0.662 RESID 76 (A): C 181.000 181.000 179.099 1.901 RESID 76 (A): CA 54.600 54.600 54.914 -0.314 RESID 76 (A): CB 18.400 18.400 18.088 0.312 RESID 76 (A): H 8.230 8.230 8.262 -0.032 RESID 77 (D): N 117.200 117.200 118.149 -0.949 RESID 77 (D): HA 4.440 4.440 4.389 0.051 RESID 77 (D): C 177.200 177.200 177.744 -0.544 RESID 77 (D): CA 56.700 56.700 56.409 0.291 RESID 77 (D): CB 41.100 41.100 41.080 0.020 RESID 77 (D): H 7.900 7.900 7.879 0.021 RESID 78 (V): N 118.100 118.100 119.096 -0.996 RESID 78 (V): HA 3.970 3.970 4.063 -0.093 RESID 78 (V): C 177.800 177.800 174.661 3.139 RESID 78 (V): CA 64.800 64.800 62.440 2.360 RESID 78 (V): CB 32.700 32.700 30.845 1.855 RESID 78 (V): H 7.730 7.730 7.565 0.165 RESID 79 (T): N 109.800 109.800 110.355 -0.555 RESID 79 (T): HA 4.100 4.100 3.977 0.123 RESID 79 (T): C 175.700 175.700 174.636 1.064 RESID 79 (T): CA 69.400 69.400 64.139 5.261 RESID 79 (T): CB 63.100 63.100 67.882 -4.782 RESID 79 (T): H 8.830 8.830 7.433 1.397 RESID 80 (K): N 115.700 115.700 121.361 -5.661 RESID 80 (K): HA 4.010 4.010 4.442 -0.432 RESID 80 (K): CA 55.700 55.700 57.578 -1.878 RESID 80 (K): CB 28.400 28.400 32.885 -4.485 RESID 80 (K): H 8.440 8.440 7.630 0.810 RESID 81 (D): N 119.600 119.600 117.172 2.428 RESID 81 (D): HA 4.850 4.850 4.374 0.476 RESID 81 (D): C 174.400 174.400 175.436 -1.036 RESID 81 (D): CA 51.200 51.200 56.691 -5.491 RESID 81 (D): CB 44.400 44.400 40.372 4.028 RESID 81 (D): H 8.140 8.140 8.194 -0.054 RESID 82 (E): N 120.500 120.500 119.673 0.827 RESID 82 (E): HA 4.450 4.450 4.820 -0.370 RESID 82 (E): CA 54.200 54.200 53.338 0.862 RESID 82 (E): CB 29.900 29.900 30.714 -0.814 RESID 82 (E): H 8.810 8.810 7.976 0.834 RESID 83 (P): HA 4.650 4.650 4.728 -0.078 RESID 83 (P): C 176.900 176.900 176.275 0.625 RESID 83 (P): CA 62.400 62.400 62.162 0.238 RESID 83 (P): CB 32.600 32.600 31.152 1.448 RESID 84 (T): N 115.300 115.300 117.624 -2.324 RESID 84 (T): HA 4.590 4.590 4.444 0.146 RESID 84 (T): C 175.000 175.000 175.481 -0.481 RESID 84 (T): CA 59.800 59.800 59.495 0.305 RESID 84 (T): CB 71.700 71.700 71.088 0.612 RESID 84 (T): H 9.550 9.550 8.829 0.721 RESID 85 (A): N 124.400 124.400 124.985 -0.585 RESID 85 (A): HA 4.060 4.060 4.050 0.010 RESID 85 (A): C 180.900 180.900 179.476 1.424 RESID 85 (A): CA 55.300 55.300 55.538 -0.238 RESID 85 (A): CB 18.000 18.000 18.476 -0.476 RESID 85 (A): H 8.970 8.970 8.771 0.199 RESID 86 (Q): N 116.500 116.500 118.337 -1.837 RESID 86 (Q): HA 4.120 4.120 3.977 0.143 RESID 86 (Q): CA 58.900 58.900 59.353 -0.453 RESID 86 (Q): CB 28.100 28.100 28.306 -0.206 RESID 86 (Q): H 8.680 8.680 8.252 0.428 RESID 87 (D): N 122.300 122.300 120.194 2.106 RESID 87 (D): HA 4.600 4.600 4.400 0.200 RESID 87 (D): C 178.200 178.200 178.778 -0.578 RESID 87 (D): CA 57.800 57.800 57.526 0.274 RESID 87 (D): CB 39.700 39.700 40.701 -1.001 RESID 87 (D): H 7.820 7.820 7.762 0.058 RESID 88 (I): N 120.900 120.900 119.887 1.013 RESID 88 (I): HA 3.480 3.480 3.743 -0.263 RESID 88 (I): C 177.800 177.800 178.158 -0.358 RESID 88 (I): CA 65.800 65.800 64.504 1.296 RESID 88 (I): CB 38.300 38.300 37.731 0.569 RESID 88 (I): H 8.160 8.160 8.236 -0.076 RESID 89 (S): N 113.200 113.200 115.601 -2.401 RESID 89 (S): HA 4.240 4.240 4.091 0.149 RESID 89 (S): C 177.200 177.200 176.799 0.401 RESID 89 (S): CA 61.700 61.700 62.001 -0.301 RESID 89 (S): CB 62.700 62.700 62.874 -0.174 RESID 89 (S): H 7.970 7.970 8.290 -0.320 RESID 90 (R): N 123.100 123.100 121.982 1.118 RESID 90 (R): HA 4.110 4.110 4.052 0.058 RESID 90 (R): CA 59.900 59.900 59.474 0.426 RESID 90 (R): CB 31.700 31.700 30.315 1.385 RESID 90 (R): H 8.450 8.450 8.004 0.446 RESID 91 (V): N 119.200 119.200 119.830 -0.630 RESID 91 (V): HA 3.430 3.430 3.620 -0.190 RESID 91 (V): C 177.300 177.300 177.839 -0.539 RESID 91 (V): CA 66.800 66.800 66.506 0.294 RESID 91 (V): CB 31.700 31.700 31.614 0.086 RESID 91 (V): H 8.140 8.140 8.347 -0.207 RESID 92 (A): N 121.100 121.100 120.897 0.203 RESID 92 (A): HA 3.960 3.960 3.970 -0.010 RESID 92 (A): C 179.200 179.200 179.821 -0.621 RESID 92 (A): CA 55.900 55.900 55.465 0.435 RESID 92 (A): CB 18.400 18.400 18.215 0.185 RESID 92 (A): H 9.020 9.020 8.491 0.529 RESID 93 (S): N 112.100 112.100 113.981 -1.881 RESID 93 (S): HA 4.240 4.240 4.202 0.038 RESID 93 (S): C 177.300 177.300 177.044 0.256 RESID 93 (S): CA 62.000 62.000 61.604 0.396 RESID 93 (S): CB 62.700 62.700 63.028 -0.328 RESID 93 (S): H 8.730 8.730 8.223 0.507 RESID 94 (R): N 122.500 122.500 122.972 -0.472 RESID 94 (R): HA 4.260 4.260 4.151 0.109 RESID 94 (R): C 179.900 179.900 178.890 1.010 RESID 94 (R): CA 57.800 57.800 58.040 -0.240 RESID 94 (R): CB 29.200 29.200 29.499 -0.299 RESID 94 (R): H 7.520 7.520 8.159 -0.639 RESID 95 (L): N 121.500 121.500 116.499 5.001 RESID 95 (L): HA 4.240 4.240 4.156 0.084 RESID 95 (L): C 179.000 179.000 177.758 1.242 RESID 95 (L): CA 58.100 58.100 57.779 0.321 RESID 95 (L): CB 41.800 41.800 40.777 1.023 RESID 95 (L): H 8.350 8.350 8.053 0.297 RESID 96 (A): N 121.900 121.900 120.435 1.465 RESID 96 (A): HA 4.320 4.320 4.132 0.188 RESID 96 (A): C 182.200 182.200 179.861 2.339 RESID 96 (A): CA 55.100 55.100 54.391 0.709 RESID 96 (A): CB 18.000 18.000 18.796 -0.796 RESID 96 (A): H 8.740 8.740 7.979 0.761 RESID 97 (A): N 121.400 121.400 120.382 1.018 RESID 97 (A): HA 4.230 4.230 4.244 -0.014 RESID 97 (A): C 179.200 179.200 178.647 0.553 RESID 97 (A): CA 54.600 54.600 53.251 1.349 RESID 97 (A): CB 18.000 18.000 18.675 -0.675 RESID 97 (A): H 8.190 8.190 8.002 0.188 RESID 98 (G): N 103.500 103.500 106.821 -3.321 RESID 98 (G): C 173.700 173.700 174.606 -0.906 RESID 98 (G): CA 44.800 44.800 44.271 0.529 RESID 98 (G): H 7.710 7.710 7.785 -0.075 RESID 99 (G): N 107.600 107.600 108.918 -1.318 RESID 99 (G): CA 45.200 45.200 44.770 0.430 RESID 99 (G): H 7.710 7.710 7.381 0.329 RESID 100 (W): N 123.600 123.600 127.752 -4.152 RESID 100 (W): CB 52.300 52.300 27.839 24.461 RESID 100 (W): H 7.820 7.820 8.256 -0.436 RESID 101 (P): HA 3.930 3.930 4.134 -0.204 RESID 101 (P): C 175.600 175.600 175.673 -0.073 RESID 101 (P): CA 62.600 62.600 64.015 -1.415 RESID 101 (P): CB 34.200 34.200 30.446 3.754 RESID 102 (L): N 122.800 122.800 119.936 2.864 RESID 102 (L): H 8.470 8.470 7.456 1.014 RESID 103 (A): HA 4.660 4.660 4.410 0.250 RESID 103 (A): C 177.100 177.100 178.412 -1.312 RESID 103 (A): CA 51.500 51.500 51.984 -0.485 RESID 103 (A): CB 21.700 21.700 18.909 2.792 RESID 104 (G): N 108.500 108.500 108.506 -0.006 RESID 104 (G): C 173.900 173.900 174.280 -0.380 RESID 104 (G): CA 45.900 45.900 44.493 1.407 RESID 104 (G): H 8.700 8.700 8.425 0.275 RESID 105 (V): N 116.700 116.700 119.349 -2.649 RESID 105 (V): HA 4.220 4.220 3.972 0.248 RESID 105 (V): C 174.700 174.700 175.164 -0.464 RESID 105 (V): CA 61.000 61.000 61.969 -0.969 RESID 105 (V): CB 33.100 33.100 30.364 2.736 RESID 105 (V): H 7.660 7.660 7.593 0.067 RESID 106 (D): N 125.100 125.100 126.228 -1.128 RESID 106 (D): HA 4.670 4.670 4.785 -0.115 RESID 106 (D): C 176.500 176.500 177.651 -1.151 RESID 106 (D): CA 54.000 54.000 53.071 0.929 RESID 106 (D): CB 41.300 41.300 43.506 -2.206 RESID 106 (D): H 8.600 8.600 7.897 0.703 RESID 107 (S): N 117.400 117.400 119.804 -2.404 RESID 107 (S): HA 4.320 4.320 4.199 0.121 RESID 107 (S): C 175.400 175.400 176.129 -0.729 RESID 107 (S): CA 59.500 59.500 60.953 -1.453 RESID 107 (S): CB 63.200 63.200 63.169 0.031 RESID 107 (S): H 8.560 8.560 8.683 -0.123 RESID 108 (T): N 115.100 115.100 114.318 0.782 RESID 108 (T): HA 4.260 4.260 4.201 0.059 RESID 108 (T): C 174.800 174.800 175.284 -0.484 RESID 108 (T): CA 63.000 63.000 64.059 -1.060 RESID 108 (T): CB 69.300 69.300 68.539 0.761 RESID 108 (T): H 8.230 8.230 8.359 -0.129 RESID 109 (A): N 125.000 125.000 123.063 1.937 RESID 109 (A): HA 4.360 4.360 4.419 -0.059 RESID 109 (A): C 177.500 177.500 176.749 0.751 RESID 109 (A): CA 52.500 52.500 52.541 -0.041 RESID 109 (A): CB 19.100 19.100 19.714 -0.614 RESID 109 (A): H 8.020 8.020 7.671 0.349 RESID 110 (L): N 119.400 119.400 120.228 -0.828 RESID 110 (L): HA 4.350 4.350 4.493 -0.143 RESID 110 (L): C 176.800 176.800 175.954 0.846 RESID 110 (L): CA 55.000 55.000 54.503 0.497 RESID 110 (L): CB 42.000 42.000 41.015 0.985 RESID 110 (L): H 7.880 7.880 7.388 0.492 RESID 111 (N): N 118.700 118.700 122.415 -3.715 RESID 111 (N): HA 4.730 4.730 4.575 0.155 RESID 111 (N): C 173.600 173.600 175.209 -1.609 RESID 111 (N): CA 52.900 52.900 53.463 -0.563 RESID 111 (N): CB 39.000 39.000 39.608 -0.608 RESID 111 (N): H 8.230 8.230 8.710 -0.480 N HA C CA CB H RESID 11 (T): -4.599 -0.010 0.127 0.553 0.184 0.491 RESID 12 (L): -4.270 ----- 0.732 1.089 -0.535 -0.154 RESID 13 (E): -4.118 -0.066 0.215 0.527 0.230 -0.355 RESID 14 (A): -5.304 ----- ----- 1.172 -0.608 -0.249 RESID 15 (Q): -5.624 0.315 -0.961 -2.647 0.795 -0.454 RESID 16 (T): 2.601 ----- -0.985 -1.324 1.898 -0.202 RESID 17 (Q): 2.029 ----- -0.440 -0.918 0.359 1.078 RESID 18 (G): 3.014 ----- ----- 1.815 ----- 0.641 RESID 19 (P): ----- 0.136 0.676 -0.143 -0.594 ----- RESID 20 (G): 3.274 ----- 0.324 0.297 ----- 0.862 RESID 21 (S): -0.833 0.124 1.759 0.361 -0.108 -0.278 RESID 22 (P): ----- 0.043 1.304 -0.189 1.395 ----- RESID 23 (E): -2.909 -0.221 0.273 0.564 -1.402 0.386 RESID 24 (G): -3.480 ----- -0.620 -0.515 ----- -0.314 RESID 25 (V): 0.881 -0.033 ----- 0.758 -0.788 0.410 RESID 27 (P): ----- 0.187 1.039 -0.436 0.560 ----- RESID 28 (T): -6.800 -0.173 -0.364 1.144 -1.473 0.177 RESID 29 (D): 0.207 0.488 ----- -0.492 -0.149 -0.166 RESID 30 (R): 0.157 0.051 0.020 0.307 3.012 0.280 RESID 31 (F): -3.983 ----- ----- ----- -0.456 0.456 RESID 32 (P): ----- 0.016 1.716 0.016 0.057 ----- RESID 33 (L): -0.140 -0.183 ----- 1.535 0.130 0.640 RESID 34 (L): -1.256 -0.200 -0.532 0.432 -0.089 -0.474 RESID 35 (A): 1.466 -0.009 -0.700 0.804 2.090 -0.056 RESID 36 (L): -0.150 0.156 ----- -1.495 -0.336 0.069 RESID 37 (L): 10.841 -0.317 1.848 0.384 -1.580 0.475 RESID 38 (R): 0.833 -0.197 0.779 0.660 -1.087 -0.695 RESID 39 (R): 4.821 0.105 -1.474 -0.915 0.470 0.456 RESID 40 (T): -0.683 0.441 1.354 -2.786 1.977 0.459 RESID 41 (L): -4.743 -0.149 3.734 0.810 1.386 0.710 RESID 42 (T): -2.766 0.266 -0.241 -0.202 -0.490 0.668 RESID 43 (E): -1.222 0.045 0.779 -0.477 -0.660 0.046 RESID 44 (E): 0.107 0.042 0.474 0.700 -0.071 0.266 RESID 45 (Q): 1.000 0.091 -0.337 -0.248 0.761 0.202 RESID 46 (V): -0.273 -0.249 -0.837 0.564 0.064 0.021 RESID 47 (Q): -1.832 -0.055 0.052 0.144 -0.304 -0.843 RESID 48 (E): 0.459 0.070 -0.317 -0.369 0.422 -0.106 RESID 49 (V): -0.402 -0.177 ----- 0.057 -0.142 0.287 RESID 50 (V): -0.256 -0.381 0.500 1.833 1.098 0.222 RESID 51 (A): 0.283 -0.203 1.430 0.026 -0.800 0.286 RESID 52 (K): 0.717 -0.382 0.550 0.901 -0.128 0.316 RESID 53 (L): -2.431 0.281 -1.311 -0.996 3.121 -0.244 RESID 54 (T): -9.111 -0.816 0.061 0.146 0.843 -0.547 RESID 55 (D): 0.708 -0.125 ----- -2.086 1.038 -0.759 RESID 56 (P): ----- 0.249 0.521 -0.629 -0.020 ----- RESID 57 (E): 0.455 ----- -1.935 2.387 -0.244 0.273 RESID 58 (S): -1.411 -0.186 0.934 1.804 6.529 -0.266 RESID 60 (A): -0.957 0.312 2.082 0.096 0.405 0.149 RESID 61 (Q): -5.116 -0.072 -0.943 -3.506 -0.084 -0.646 RESID 62 (I): 4.718 -0.013 -0.651 1.950 -0.350 -0.532 RESID 63 (D): -3.341 0.096 0.373 -2.525 -2.164 0.111 RESID 64 (G): -4.214 ----- -0.149 0.013 ----- -0.121 RESID 65 (V): 0.191 0.194 -0.715 -0.607 1.593 -0.105 RESID 66 (V): 4.773 0.214 -0.577 -0.199 -0.322 0.150 RESID 67 (S): -0.512 0.774 ----- -1.224 0.157 0.999 RESID 68 (K): ----- ----- -1.031 ----- ----- ----- RESID 69 (D): -3.530 0.089 1.098 0.187 -0.052 -0.247 RESID 70 (E): 0.980 0.052 -0.825 -0.116 -0.601 -0.583 RESID 71 (I): -1.933 -0.239 -0.954 2.075 0.023 0.460 RESID 72 (E): -2.982 -0.242 -0.879 1.259 1.099 -0.008 RESID 73 (K): -1.861 ----- 0.151 -0.126 0.178 -0.288 RESID 74 (F): 0.427 0.092 1.015 -0.353 -0.644 0.548 RESID 75 (I): -0.827 0.177 -0.419 1.569 0.834 0.207 RESID 76 (A): 0.032 0.662 1.901 -0.314 0.312 -0.032 RESID 77 (D): -0.949 0.051 -0.544 0.291 0.020 0.021 RESID 78 (V): -0.996 -0.093 3.139 2.360 1.855 0.165 RESID 79 (T): -0.555 0.123 1.064 5.261 -4.782 1.397 RESID 80 (K): -5.661 -0.432 ----- -1.878 -4.485 0.810 RESID 81 (D): 2.428 0.476 -1.036 -5.491 4.028 -0.054 RESID 82 (E): 0.827 -0.370 ----- 0.862 -0.814 0.834 RESID 83 (P): ----- -0.078 0.625 0.238 1.448 ----- RESID 84 (T): -2.324 0.146 -0.481 0.305 0.612 0.721 RESID 85 (A): -0.585 0.010 1.424 -0.238 -0.476 0.199 RESID 86 (Q): -1.837 0.143 ----- -0.453 -0.206 0.428 RESID 87 (D): 2.106 0.200 -0.578 0.274 -1.001 0.058 RESID 88 (I): 1.013 -0.263 -0.358 1.296 0.569 -0.076 RESID 89 (S): -2.401 0.149 0.401 -0.301 -0.174 -0.320 RESID 90 (R): 1.118 0.058 ----- 0.426 1.385 0.446 RESID 91 (V): -0.630 -0.190 -0.539 0.294 0.086 -0.207 RESID 92 (A): 0.203 -0.010 -0.621 0.435 0.185 0.529 RESID 93 (S): -1.881 0.038 0.256 0.396 -0.328 0.507 RESID 94 (R): -0.472 0.109 1.010 -0.240 -0.299 -0.639 RESID 95 (L): 5.001 0.084 1.242 0.321 1.023 0.297 RESID 96 (A): 1.465 0.188 2.339 0.709 -0.796 0.761 RESID 97 (A): 1.018 -0.014 0.553 1.349 -0.675 0.188 RESID 98 (G): -3.321 ----- -0.906 0.529 ----- -0.075 RESID 99 (G): -1.318 ----- ----- 0.430 ----- 0.329 RESID 100 (W): -4.152 ----- ----- ----- 24.461 -0.436 RESID 101 (P): ----- -0.204 -0.073 -1.415 3.754 ----- RESID 102 (L): 2.864 ----- ----- ----- ----- 1.014 RESID 103 (A): ----- 0.250 -1.312 -0.485 2.792 ----- RESID 104 (G): -0.006 ----- -0.380 1.407 ----- 0.275 RESID 105 (V): -2.649 0.248 -0.464 -0.969 2.736 0.067 RESID 106 (D): -1.128 -0.115 -1.151 0.929 -2.206 0.703 RESID 107 (S): -2.404 0.121 -0.729 -1.453 0.031 -0.123 RESID 108 (T): 0.782 0.059 -0.484 -1.060 0.761 -0.129 RESID 109 (A): 1.937 -0.059 0.751 -0.041 -0.614 0.349 RESID 110 (L): -0.828 -0.143 0.846 0.497 0.985 0.492 RESID 111 (N): -3.715 0.155 -1.609 -0.563 -0.608 -0.480 DATA CS_STAT_INFO N RMS: 2.987 ppm Count: 90 Average Difference: 0.733 +/- 2.912 ppm DATA CS_STAT_INFO HA RMS: 0.247 ppm Count: 98 Average Difference: -0.034 +/- 0.246 ppm DATA CS_STAT_INFO C RMS: 1.076 ppm Count: 83 Average Difference: -0.146 +/- 1.073 ppm DATA CS_STAT_INFO CA RMS: 1.338 ppm Count: 96 Average Difference: -0.083 +/- 1.343 ppm DATA CS_STAT_INFO CB RMS: 3.001 ppm Count: 90 Average Difference: -0.511 +/- 2.974 ppm DATA CS_STAT_INFO HN RMS: 0.472 ppm Count: 91 Average Difference: -0.134 +/- 0.455 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 10 (G): C 174.100 174.100 173.244 0.856 RESID 10 (G): CA 45.300 45.300 44.515 0.785 RESID 10 (G): H 8.500 8.500 8.431 0.069 RESID 11 (T): N 113.700 113.700 114.915 -1.215 RESID 11 (T): HA 4.350 4.350 4.735 -0.385 RESID 11 (T): C 174.700 174.700 173.382 1.318 RESID 11 (T): CA 62.000 62.000 62.167 -0.167 RESID 11 (T): CB 69.800 69.800 69.675 0.125 RESID 11 (T): H 8.100 8.100 8.190 -0.090 RESID 12 (L): N 124.100 124.100 122.501 1.599 RESID 12 (L): C 177.600 177.600 175.100 2.500 RESID 12 (L): CA 55.400 55.400 54.543 0.857 RESID 12 (L): CB 42.000 42.000 43.751 -1.751 RESID 12 (L): H 8.380 8.380 8.182 0.198 RESID 13 (E): N 121.500 121.500 119.782 1.718 RESID 13 (E): HA 4.220 4.220 4.520 -0.300 RESID 13 (E): C 176.300 176.300 174.890 1.410 RESID 13 (E): CA 56.900 56.900 56.278 0.623 RESID 13 (E): CB 29.600 29.600 31.154 -1.554 RESID 13 (E): H 8.440 8.440 8.769 -0.329 RESID 14 (A): N 124.300 124.300 128.569 -4.269 RESID 14 (A): CA 52.600 52.600 51.571 1.029 RESID 14 (A): CB 19.000 19.000 18.881 0.119 RESID 14 (A): H 8.280 8.280 8.512 -0.232 RESID 15 (Q): N 118.700 118.700 123.515 -4.815 RESID 15 (Q): HA 4.400 4.400 4.484 -0.084 RESID 15 (Q): C 176.300 176.300 175.133 1.167 RESID 15 (Q): CA 55.800 55.800 55.755 0.045 RESID 15 (Q): CB 29.300 29.300 29.558 -0.258 RESID 15 (Q): H 8.360 8.360 8.413 -0.053 RESID 16 (T): N 114.800 114.800 120.617 -5.817 RESID 16 (T): C 174.400 174.400 173.646 0.754 RESID 16 (T): CA 62.000 62.000 62.128 -0.128 RESID 16 (T): CB 69.700 69.700 69.892 -0.192 RESID 16 (T): H 8.200 8.200 8.416 -0.216 RESID 17 (Q): N 122.200 122.200 124.079 -1.879 RESID 17 (Q): C 175.900 175.900 175.294 0.606 RESID 17 (Q): CA 55.500 55.500 55.723 -0.223 RESID 17 (Q): CB 29.600 29.600 29.348 0.252 RESID 17 (Q): H 8.430 8.430 8.184 0.246 RESID 18 (G): N 110.100 110.100 108.668 1.432 RESID 18 (G): CA 44.500 44.500 43.768 0.732 RESID 18 (G): H 8.360 8.360 8.394 -0.034 RESID 19 (P): HA 4.460 4.460 4.295 0.165 RESID 19 (P): C 177.700 177.700 177.249 0.451 RESID 19 (P): CA 63.600 63.600 63.515 0.085 RESID 19 (P): CB 31.900 31.900 30.909 0.991 RESID 20 (G): N 109.600 109.600 112.850 -3.250 RESID 20 (G): C 174.100 174.100 174.389 -0.289 RESID 20 (G): CA 45.200 45.200 45.206 -0.006 RESID 20 (G): H 8.630 8.630 8.293 0.337 RESID 21 (S): N 115.300 115.300 114.069 1.231 RESID 21 (S): HA 4.460 4.460 4.184 0.276 RESID 21 (S): C 174.100 174.100 172.657 1.443 RESID 21 (S): CA 58.300 58.300 58.521 -0.221 RESID 21 (S): CB 63.900 63.900 62.731 1.169 RESID 21 (S): H 8.150 8.150 7.852 0.298 RESID 22 (P): HA 4.440 4.440 4.392 0.048 RESID 22 (P): C 176.800 176.800 176.000 0.800 RESID 22 (P): CA 63.100 63.100 63.151 -0.051 RESID 22 (P): CB 32.100 32.100 31.074 1.026 RESID 23 (E): N 120.900 120.900 122.425 -1.525 RESID 23 (E): HA 4.280 4.280 4.426 -0.146 RESID 23 (E): C 177.000 177.000 176.777 0.223 RESID 23 (E): CA 56.600 56.600 55.344 1.256 RESID 23 (E): CB 30.400 30.400 30.619 -0.219 RESID 23 (E): H 8.630 8.630 8.076 0.554 RESID 24 (G): N 109.800 109.800 108.655 1.145 RESID 24 (G): C 173.600 173.600 174.065 -0.465 RESID 24 (G): CA 45.100 45.100 45.969 -0.869 RESID 24 (G): H 8.450 8.450 8.725 -0.275 RESID 25 (V): N 120.600 120.600 116.624 3.976 RESID 25 (V): HA 4.460 4.460 4.541 -0.081 RESID 25 (V): CA 59.700 59.700 59.040 0.660 RESID 25 (V): CB 32.600 32.600 32.348 0.252 RESID 25 (V): H 7.990 7.990 7.563 0.427 RESID 27 (P): HA 4.520 4.520 4.382 0.138 RESID 27 (P): C 177.200 177.200 176.330 0.870 RESID 27 (P): CA 63.100 63.100 63.228 -0.128 RESID 27 (P): CB 32.000 32.000 31.452 0.548 RESID 28 (T): N 113.000 113.000 116.284 -3.284 RESID 28 (T): HA 4.270 4.270 4.367 -0.097 RESID 28 (T): C 174.400 174.400 175.367 -0.967 RESID 28 (T): CA 62.000 62.000 61.225 0.775 RESID 28 (T): CB 69.700 69.700 69.937 -0.237 RESID 28 (T): H 8.160 8.160 7.978 0.182 RESID 29 (D): N 122.100 122.100 121.863 0.237 RESID 29 (D): HA 4.580 4.580 4.437 0.143 RESID 29 (D): CA 54.300 54.300 55.458 -1.158 RESID 29 (D): CB 40.900 40.900 41.212 -0.312 RESID 29 (D): H 8.290 8.290 8.658 -0.368 RESID 30 (R): N 120.300 120.300 119.688 0.612 RESID 30 (R): HA 4.190 4.190 4.443 -0.253 RESID 30 (R): C 175.600 175.600 175.335 0.265 RESID 30 (R): CA 56.200 56.200 55.139 1.060 RESID 30 (R): CB 30.800 30.800 31.018 -0.218 RESID 30 (R): H 8.070 8.070 7.665 0.405 RESID 31 (F): N 120.500 120.500 121.843 -1.343 RESID 31 (F): CB 38.800 38.800 38.897 -0.097 RESID 31 (F): H 8.240 8.240 8.678 -0.438 RESID 32 (P): HA 4.440 4.440 4.375 0.065 RESID 32 (P): C 177.200 177.200 175.768 1.432 RESID 32 (P): CA 63.400 63.400 63.699 -0.299 RESID 32 (P): CB 31.700 31.700 31.730 -0.030 RESID 33 (L): N 121.000 121.000 117.934 3.066 RESID 33 (L): HA 4.330 4.330 4.665 -0.335 RESID 33 (L): CA 55.600 55.600 54.080 1.520 RESID 33 (L): CB 42.100 42.100 42.711 -0.611 RESID 33 (L): H 8.290 8.290 7.519 0.771 RESID 34 (L): N 122.100 122.100 124.968 -2.868 RESID 34 (L): HA 4.310 4.310 4.666 -0.356 RESID 34 (L): C 177.300 177.300 176.780 0.520 RESID 34 (L): CA 55.200 55.200 54.120 1.079 RESID 34 (L): CB 41.900 41.900 40.605 1.295 RESID 34 (L): H 8.110 8.110 8.832 -0.722 RESID 35 (A): N 123.400 123.400 127.413 -4.013 RESID 35 (A): HA 4.280 4.280 4.380 -0.100 RESID 35 (A): C 177.600 177.600 177.908 -0.308 RESID 35 (A): CA 52.700 52.700 52.627 0.073 RESID 35 (A): CB 18.800 18.800 18.122 0.677 RESID 35 (A): H 8.140 8.140 8.937 -0.797 RESID 36 (L): N 120.000 120.000 119.115 0.885 RESID 36 (L): HA 4.260 4.260 4.222 0.038 RESID 36 (L): CA 55.500 55.500 55.371 0.129 RESID 36 (L): CB 42.000 42.000 41.878 0.122 RESID 36 (L): H 7.990 7.990 8.028 -0.038 RESID 37 (L): N 122.700 122.700 121.588 1.112 RESID 37 (L): HA 4.380 4.380 4.243 0.137 RESID 37 (L): C 177.100 177.100 176.490 0.610 RESID 37 (L): CA 55.000 55.000 55.042 -0.042 RESID 37 (L): CB 42.100 42.100 40.331 1.769 RESID 37 (L): H 8.190 8.190 7.433 0.757 RESID 38 (R): N 121.600 121.600 124.893 -3.293 RESID 38 (R): HA 4.470 4.470 4.573 -0.103 RESID 38 (R): C 176.200 176.200 174.979 1.221 RESID 38 (R): CA 55.100 55.100 54.889 0.211 RESID 38 (R): CB 31.200 31.200 29.755 1.445 RESID 38 (R): H 8.040 8.040 8.098 -0.058 RESID 39 (R): N 123.600 123.600 124.363 -0.763 RESID 39 (R): HA 4.370 4.370 4.591 -0.221 RESID 39 (R): C 175.500 175.500 175.307 0.193 RESID 39 (R): CA 56.700 56.700 55.674 1.026 RESID 39 (R): CB 31.200 31.200 31.169 0.031 RESID 39 (R): H 8.840 8.840 8.361 0.479 RESID 40 (T): N 113.900 113.900 113.983 -0.083 RESID 40 (T): HA 4.770 4.770 4.596 0.174 RESID 40 (T): C 175.300 175.300 174.213 1.087 RESID 40 (T): CA 59.500 59.500 61.473 -1.973 RESID 40 (T): CB 71.700 71.700 70.382 1.317 RESID 40 (T): H 8.150 8.150 8.491 -0.341 RESID 41 (L): N 123.100 123.100 129.682 -6.582 RESID 41 (L): HA 4.470 4.470 4.618 -0.148 RESID 41 (L): C 179.700 179.700 176.308 3.392 RESID 41 (L): CA 54.900 54.900 53.815 1.085 RESID 41 (L): CB 43.000 43.000 41.197 1.803 RESID 41 (L): H 9.480 9.480 8.761 0.719 RESID 42 (T): N 115.100 115.100 116.815 -1.715 RESID 42 (T): HA 4.580 4.580 4.203 0.377 RESID 42 (T): C 175.400 175.400 175.490 -0.090 RESID 42 (T): CA 60.900 60.900 61.889 -0.989 RESID 42 (T): CB 70.600 70.600 70.309 0.291 RESID 42 (T): H 8.790 8.790 7.541 1.249 RESID 43 (E): N 121.400 121.400 123.596 -2.196 RESID 43 (E): HA 4.020 4.020 3.977 0.043 RESID 43 (E): C 179.100 179.100 178.598 0.502 RESID 43 (E): CA 59.700 59.700 60.590 -0.890 RESID 43 (E): CB 28.900 28.900 29.046 -0.146 RESID 43 (E): H 9.020 9.020 8.942 0.078 RESID 44 (E): N 118.300 118.300 119.161 -0.861 RESID 44 (E): HA 4.020 4.020 3.993 0.027 RESID 44 (E): C 179.700 179.700 179.272 0.428 RESID 44 (E): CA 60.200 60.200 59.366 0.834 RESID 44 (E): CB 29.000 29.000 29.059 -0.059 RESID 44 (E): H 8.810 8.810 8.257 0.553 RESID 45 (Q): N 119.300 119.300 118.252 1.048 RESID 45 (Q): HA 4.220 4.220 4.133 0.087 RESID 45 (Q): C 178.500 178.500 178.795 -0.295 RESID 45 (Q): CA 58.300 58.300 58.497 -0.197 RESID 45 (Q): CB 29.200 29.200 28.619 0.581 RESID 45 (Q): H 7.800 7.800 7.783 0.017 RESID 46 (V): N 121.000 121.000 121.592 -0.592 RESID 46 (V): HA 3.400 3.400 3.658 -0.258 RESID 46 (V): C 177.500 177.500 178.287 -0.787 RESID 46 (V): CA 67.600 67.600 67.066 0.534 RESID 46 (V): CB 31.300 31.300 31.310 -0.010 RESID 46 (V): H 8.420 8.420 8.407 0.013 RESID 47 (Q): N 115.900 115.900 117.628 -1.728 RESID 47 (Q): HA 3.890 3.890 3.952 -0.062 RESID 47 (Q): C 178.500 178.500 178.496 0.004 RESID 47 (Q): CA 58.800 58.800 58.530 0.270 RESID 47 (Q): CB 27.700 27.700 27.943 -0.243 RESID 47 (Q): H 7.470 7.470 8.653 -1.183 RESID 48 (E): N 121.400 121.400 121.018 0.382 RESID 48 (E): HA 4.120 4.120 4.055 0.065 RESID 48 (E): C 178.500 178.500 178.827 -0.327 RESID 48 (E): CA 59.300 59.300 59.625 -0.325 RESID 48 (E): CB 29.800 29.800 29.520 0.280 RESID 48 (E): H 7.940 7.940 8.068 -0.128 RESID 49 (V): N 120.300 120.300 119.636 0.664 RESID 49 (V): HA 3.590 3.590 3.714 -0.124 RESID 49 (V): CA 67.200 67.200 66.612 0.588 RESID 49 (V): CB 31.500 31.500 31.164 0.336 RESID 49 (V): H 8.580 8.580 8.249 0.331 RESID 50 (V): N 118.700 118.700 118.024 0.676 RESID 50 (V): HA 3.220 3.220 3.750 -0.530 RESID 50 (V): C 178.600 178.600 177.525 1.075 RESID 50 (V): CA 67.500 67.500 65.626 1.874 RESID 50 (V): CB 31.400 31.400 30.249 1.151 RESID 50 (V): H 8.350 8.350 8.358 -0.008 RESID 51 (A): N 123.200 123.200 122.721 0.479 RESID 51 (A): HA 3.830 3.830 4.018 -0.188 RESID 51 (A): C 180.100 180.100 179.312 0.788 RESID 51 (A): CA 55.300 55.300 55.028 0.272 RESID 51 (A): CB 17.700 17.700 18.434 -0.734 RESID 51 (A): H 8.320 8.320 7.884 0.436 RESID 52 (K): N 117.200 117.200 117.676 -0.476 RESID 52 (K): HA 4.120 4.120 4.118 0.002 RESID 52 (K): C 180.200 180.200 178.585 1.615 RESID 52 (K): CA 59.200 59.200 58.467 0.733 RESID 52 (K): CB 32.700 32.700 32.490 0.210 RESID 52 (K): H 8.170 8.170 7.786 0.384 RESID 53 (L): N 118.600 118.600 118.560 0.040 RESID 53 (L): HA 3.390 3.390 4.044 -0.654 RESID 53 (L): C 176.300 176.300 178.411 -2.111 RESID 53 (L): CA 56.300 56.300 56.384 -0.084 RESID 53 (L): CB 44.300 44.300 40.675 3.625 RESID 53 (L): H 8.170 8.170 8.263 -0.093 RESID 54 (T): N 103.000 103.000 112.544 -9.544 RESID 54 (T): HA 3.490 3.490 4.221 -0.732 RESID 54 (T): C 173.600 173.600 174.793 -1.193 RESID 54 (T): CA 60.800 60.800 63.648 -2.848 RESID 54 (T): CB 69.700 69.700 69.121 0.579 RESID 54 (T): H 6.990 6.990 7.728 -0.738 RESID 55 (D): N 126.400 126.400 121.979 4.421 RESID 55 (D): HA 4.630 4.630 5.100 -0.470 RESID 55 (D): CA 52.600 52.600 51.824 0.776 RESID 55 (D): CB 42.200 42.200 41.455 0.745 RESID 55 (D): H 6.900 6.900 7.736 -0.836 RESID 56 (P): HA 4.340 4.340 4.304 0.036 RESID 56 (P): C 178.500 178.500 178.176 0.324 RESID 56 (P): CA 65.100 65.100 64.632 0.468 RESID 56 (P): CB 32.100 32.100 32.161 -0.061 RESID 57 (E): N 115.700 115.700 117.375 -1.675 RESID 57 (E): C 176.300 176.300 177.827 -1.527 RESID 57 (E): CA 59.600 59.600 59.235 0.365 RESID 57 (E): CB 29.400 29.400 29.108 0.292 RESID 57 (E): H 8.640 8.640 8.618 0.022 RESID 58 (S): N 115.000 115.000 114.177 0.823 RESID 58 (S): HA 4.260 4.260 4.226 0.034 RESID 58 (S): C 177.400 177.400 176.592 0.808 RESID 58 (S): CA 62.900 62.900 61.009 1.891 RESID 58 (S): CB 69.300 69.300 63.156 6.144 RESID 58 (S): H 8.180 8.180 7.702 0.478 RESID 60 (A): N 123.000 123.000 122.834 0.166 RESID 60 (A): HA 4.630 4.630 4.087 0.543 RESID 60 (A): C 180.600 180.600 178.222 2.378 RESID 60 (A): CA 53.600 53.600 54.843 -1.243 RESID 60 (A): CB 19.200 19.200 18.439 0.761 RESID 60 (A): H 8.020 8.020 8.280 -0.260 RESID 61 (Q): N 114.000 114.000 116.543 -2.543 RESID 61 (Q): HA 4.020 4.020 4.279 -0.259 RESID 61 (Q): C 176.900 176.900 177.541 -0.641 RESID 61 (Q): CA 54.900 54.900 56.858 -1.958 RESID 61 (Q): CB 28.500 28.500 29.781 -1.281 RESID 61 (Q): H 7.500 7.500 7.771 -0.271 RESID 62 (I): N 123.900 123.900 120.286 3.614 RESID 62 (I): HA 3.780 3.780 3.851 -0.071 RESID 62 (I): C 176.800 176.800 177.275 -0.475 RESID 62 (I): CA 65.900 65.900 64.537 1.363 RESID 62 (I): CB 37.700 37.700 38.748 -1.048 RESID 62 (I): H 7.240 7.240 7.872 -0.632 RESID 63 (D): N 114.100 114.100 117.759 -3.659 RESID 63 (D): HA 4.810 4.810 4.624 0.186 RESID 63 (D): C 177.500 177.500 177.208 0.292 RESID 63 (D): CA 51.700 51.700 54.221 -2.521 RESID 63 (D): CB 40.300 40.300 42.623 -2.323 RESID 63 (D): H 7.860 7.860 8.214 -0.354 RESID 64 (G): N 104.800 104.800 107.396 -2.596 RESID 64 (G): C 173.400 173.400 173.893 -0.493 RESID 64 (G): CA 45.900 45.900 45.912 -0.012 RESID 64 (G): H 7.860 7.860 7.767 0.093 RESID 65 (V): N 117.700 117.700 113.789 3.911 RESID 65 (V): HA 4.500 4.500 4.435 0.065 RESID 65 (V): C 173.300 173.300 174.799 -1.499 RESID 65 (V): CA 60.100 60.100 60.449 -0.349 RESID 65 (V): CB 36.100 36.100 34.718 1.382 RESID 65 (V): H 7.550 7.550 7.130 0.420 RESID 66 (V): N 129.500 129.500 125.708 3.792 RESID 66 (V): HA 4.730 4.730 4.424 0.306 RESID 66 (V): C 174.300 174.300 175.290 -0.990 RESID 66 (V): CA 61.500 61.500 62.292 -0.792 RESID 66 (V): CB 31.800 31.800 31.663 0.137 RESID 66 (V): H 8.540 8.540 8.321 0.219 RESID 67 (S): N 123.500 123.500 124.813 -1.313 RESID 67 (S): HA 5.510 5.510 4.788 0.722 RESID 67 (S): CA 55.700 55.700 57.177 -1.477 RESID 67 (S): CB 66.100 66.100 65.787 0.313 RESID 67 (S): H 9.370 9.370 8.524 0.846 RESID 68 (K): C 177.100 177.100 177.733 -0.633 RESID 69 (D): N 114.800 114.800 117.986 -3.186 RESID 69 (D): HA 4.450 4.450 4.492 -0.042 RESID 69 (D): C 178.800 178.800 177.720 1.080 RESID 69 (D): CA 56.900 56.900 56.704 0.196 RESID 69 (D): CB 40.400 40.400 40.354 0.046 RESID 69 (D): H 8.420 8.420 8.482 -0.062 RESID 70 (E): N 120.300 120.300 119.641 0.659 RESID 70 (E): HA 4.150 4.150 4.152 -0.002 RESID 70 (E): C 178.000 178.000 178.605 -0.605 RESID 70 (E): CA 59.200 59.200 59.223 -0.023 RESID 70 (E): CB 28.600 28.600 29.248 -0.648 RESID 70 (E): H 7.600 7.600 8.365 -0.765 RESID 71 (I): N 119.100 119.100 121.180 -2.080 RESID 71 (I): HA 3.430 3.430 3.686 -0.256 RESID 71 (I): C 177.300 177.300 177.998 -0.698 RESID 71 (I): CA 67.300 67.300 65.848 1.452 RESID 71 (I): CB 37.800 37.800 37.840 -0.041 RESID 71 (I): H 8.050 8.050 7.434 0.616 RESID 72 (E): N 116.200 116.200 118.660 -2.460 RESID 72 (E): HA 3.650 3.650 4.006 -0.356 RESID 72 (E): C 178.000 178.000 178.928 -0.928 RESID 72 (E): CA 61.000 61.000 59.085 1.915 RESID 72 (E): CB 30.200 30.200 28.682 1.518 RESID 72 (E): H 8.460 8.460 8.243 0.217 RESID 73 (K): N 118.600 118.600 120.710 -2.110 RESID 73 (K): C 179.000 179.000 178.796 0.204 RESID 73 (K): CA 59.400 59.400 58.669 0.731 RESID 73 (K): CB 32.600 32.600 32.009 0.591 RESID 73 (K): H 8.020 8.020 7.691 0.329 RESID 74 (F): N 118.500 118.500 118.898 -0.398 RESID 74 (F): HA 4.320 4.320 4.259 0.061 RESID 74 (F): C 179.400 179.400 178.293 1.107 RESID 74 (F): CA 61.300 61.300 61.693 -0.393 RESID 74 (F): CB 38.300 38.300 39.018 -0.718 RESID 74 (F): H 8.870 8.870 8.456 0.414 RESID 75 (I): N 119.000 119.000 119.735 -0.735 RESID 75 (I): HA 3.770 3.770 3.602 0.168 RESID 75 (I): C 177.900 177.900 177.991 -0.091 RESID 75 (I): CA 66.800 66.800 64.884 1.916 RESID 75 (I): CB 38.500 38.500 37.550 0.950 RESID 75 (I): H 8.570 8.570 8.310 0.260 RESID 76 (A): N 122.200 122.200 122.009 0.191 RESID 76 (A): HA 4.570 4.570 3.932 0.638 RESID 76 (A): C 181.000 181.000 179.306 1.694 RESID 76 (A): CA 54.600 54.600 55.182 -0.582 RESID 76 (A): CB 18.400 18.400 17.857 0.543 RESID 76 (A): H 8.230 8.230 8.222 0.008 RESID 77 (D): N 117.200 117.200 117.918 -0.718 RESID 77 (D): HA 4.440 4.440 4.362 0.078 RESID 77 (D): C 177.200 177.200 177.675 -0.475 RESID 77 (D): CA 56.700 56.700 56.791 -0.091 RESID 77 (D): CB 41.100 41.100 41.034 0.066 RESID 77 (D): H 7.900 7.900 7.807 0.093 RESID 78 (V): N 118.100 118.100 117.726 0.374 RESID 78 (V): HA 3.970 3.970 4.029 -0.059 RESID 78 (V): C 177.800 177.800 175.405 2.395 RESID 78 (V): CA 64.800 64.800 62.486 2.314 RESID 78 (V): CB 32.700 32.700 31.222 1.478 RESID 78 (V): H 7.730 7.730 7.611 0.119 RESID 79 (T): N 109.800 109.800 111.706 -1.906 RESID 79 (T): HA 4.100 4.100 3.958 0.142 RESID 79 (T): C 175.700 175.700 174.627 1.073 RESID 79 (T): CA 69.400 69.400 64.077 5.323 RESID 79 (T): CB 63.100 63.100 67.312 -4.212 RESID 79 (T): H 8.830 8.830 7.837 0.993 RESID 80 (K): N 115.700 115.700 120.781 -5.081 RESID 80 (K): HA 4.010 4.010 4.057 -0.047 RESID 80 (K): CA 55.700 55.700 57.440 -1.740 RESID 80 (K): CB 28.400 28.400 32.630 -4.230 RESID 80 (K): H 8.440 8.440 7.765 0.675 RESID 81 (D): N 119.600 119.600 117.618 1.982 RESID 81 (D): HA 4.850 4.850 4.282 0.568 RESID 81 (D): C 174.400 174.400 175.199 -0.799 RESID 81 (D): CA 51.200 51.200 56.936 -5.736 RESID 81 (D): CB 44.400 44.400 39.723 4.677 RESID 81 (D): H 8.140 8.140 7.910 0.230 RESID 82 (E): N 120.500 120.500 122.156 -1.656 RESID 82 (E): HA 4.450 4.450 4.752 -0.302 RESID 82 (E): CA 54.200 54.200 53.740 0.460 RESID 82 (E): CB 29.900 29.900 30.690 -0.790 RESID 82 (E): H 8.810 8.810 8.196 0.614 RESID 83 (P): HA 4.650 4.650 4.771 -0.121 RESID 83 (P): C 176.900 176.900 176.391 0.509 RESID 83 (P): CA 62.400 62.400 62.361 0.039 RESID 83 (P): CB 32.600 32.600 31.096 1.504 RESID 84 (T): N 115.300 115.300 118.704 -3.404 RESID 84 (T): HA 4.590 4.590 4.351 0.239 RESID 84 (T): C 175.000 175.000 176.139 -1.139 RESID 84 (T): CA 59.800 59.800 60.193 -0.393 RESID 84 (T): CB 71.700 71.700 70.963 0.737 RESID 84 (T): H 9.550 9.550 8.670 0.880 RESID 85 (A): N 124.400 124.400 125.816 -1.416 RESID 85 (A): HA 4.060 4.060 3.988 0.072 RESID 85 (A): C 180.900 180.900 179.171 1.729 RESID 85 (A): CA 55.300 55.300 55.572 -0.272 RESID 85 (A): CB 18.000 18.000 18.536 -0.536 RESID 85 (A): H 8.970 8.970 8.865 0.105 RESID 86 (Q): N 116.500 116.500 118.081 -1.581 RESID 86 (Q): HA 4.120 4.120 3.990 0.130 RESID 86 (Q): CA 58.900 58.900 59.314 -0.414 RESID 86 (Q): CB 28.100 28.100 28.409 -0.309 RESID 86 (Q): H 8.680 8.680 8.181 0.499 RESID 87 (D): N 122.300 122.300 120.355 1.945 RESID 87 (D): HA 4.600 4.600 4.406 0.194 RESID 87 (D): C 178.200 178.200 178.701 -0.501 RESID 87 (D): CA 57.800 57.800 57.512 0.288 RESID 87 (D): CB 39.700 39.700 40.633 -0.933 RESID 87 (D): H 7.820 7.820 7.692 0.128 RESID 88 (I): N 120.900 120.900 119.902 0.998 RESID 88 (I): HA 3.480 3.480 3.755 -0.275 RESID 88 (I): C 177.800 177.800 178.192 -0.392 RESID 88 (I): CA 65.800 65.800 64.553 1.247 RESID 88 (I): CB 38.300 38.300 37.834 0.466 RESID 88 (I): H 8.160 8.160 8.175 -0.015 RESID 89 (S): N 113.200 113.200 115.593 -2.393 RESID 89 (S): HA 4.240 4.240 4.108 0.132 RESID 89 (S): C 177.200 177.200 176.749 0.451 RESID 89 (S): CA 61.700 61.700 62.255 -0.555 RESID 89 (S): CB 62.700 62.700 62.997 -0.297 RESID 89 (S): H 7.970 7.970 8.365 -0.395 RESID 90 (R): N 123.100 123.100 121.478 1.622 RESID 90 (R): HA 4.110 4.110 3.993 0.117 RESID 90 (R): CA 59.900 59.900 59.551 0.349 RESID 90 (R): CB 31.700 31.700 30.314 1.386 RESID 90 (R): H 8.450 8.450 8.049 0.401 RESID 91 (V): N 119.200 119.200 119.734 -0.534 RESID 91 (V): HA 3.430 3.430 3.602 -0.172 RESID 91 (V): C 177.300 177.300 177.793 -0.493 RESID 91 (V): CA 66.800 66.800 66.606 0.194 RESID 91 (V): CB 31.700 31.700 31.660 0.040 RESID 91 (V): H 8.140 8.140 8.253 -0.113 RESID 92 (A): N 121.100 121.100 121.188 -0.088 RESID 92 (A): HA 3.960 3.960 3.963 -0.003 RESID 92 (A): C 179.200 179.200 179.725 -0.525 RESID 92 (A): CA 55.900 55.900 55.395 0.505 RESID 92 (A): CB 18.400 18.400 17.991 0.409 RESID 92 (A): H 9.020 9.020 8.417 0.603 RESID 93 (S): N 112.100 112.100 114.338 -2.238 RESID 93 (S): HA 4.240 4.240 4.205 0.035 RESID 93 (S): C 177.300 177.300 176.972 0.328 RESID 93 (S): CA 62.000 62.000 61.302 0.698 RESID 93 (S): CB 62.700 62.700 62.961 -0.261 RESID 93 (S): H 8.730 8.730 8.095 0.635 RESID 94 (R): N 122.500 122.500 120.925 1.575 RESID 94 (R): HA 4.260 4.260 4.086 0.174 RESID 94 (R): C 179.900 179.900 179.135 0.765 RESID 94 (R): CA 57.800 57.800 58.172 -0.372 RESID 94 (R): CB 29.200 29.200 29.681 -0.481 RESID 94 (R): H 7.520 7.520 8.028 -0.508 RESID 95 (L): N 121.500 121.500 116.918 4.582 RESID 95 (L): HA 4.240 4.240 4.236 0.004 RESID 95 (L): C 179.000 179.000 178.901 0.099 RESID 95 (L): CA 58.100 58.100 57.852 0.248 RESID 95 (L): CB 41.800 41.800 40.728 1.072 RESID 95 (L): H 8.350 8.350 8.121 0.229 RESID 96 (A): N 121.900 121.900 122.026 -0.126 RESID 96 (A): HA 4.320 4.320 4.050 0.270 RESID 96 (A): C 182.200 182.200 178.656 3.544 RESID 96 (A): CA 55.100 55.100 54.880 0.220 RESID 96 (A): CB 18.000 18.000 18.069 -0.069 RESID 96 (A): H 8.740 8.740 8.273 0.467 RESID 97 (A): N 121.400 121.400 119.582 1.818 RESID 97 (A): HA 4.230 4.230 4.238 -0.008 RESID 97 (A): C 179.200 179.200 179.455 -0.255 RESID 97 (A): CA 54.600 54.600 53.412 1.188 RESID 97 (A): CB 18.000 18.000 18.877 -0.877 RESID 97 (A): H 8.190 8.190 7.372 0.818 RESID 98 (G): N 103.500 103.500 106.829 -3.329 RESID 98 (G): C 173.700 173.700 175.138 -1.438 RESID 98 (G): CA 44.800 44.800 45.992 -1.192 RESID 98 (G): H 7.710 7.710 7.998 -0.288 RESID 99 (G): N 107.600 107.600 108.634 -1.034 RESID 99 (G): CA 45.200 45.200 43.339 1.861 RESID 99 (G): H 7.710 7.710 7.485 0.225 RESID 100 (W): N 123.600 123.600 121.945 1.655 RESID 100 (W): CB 52.300 52.300 29.281 23.019 RESID 100 (W): H 7.820 7.820 7.507 0.313 RESID 101 (P): HA 3.930 3.930 4.424 -0.494 RESID 101 (P): C 175.600 175.600 176.284 -0.684 RESID 101 (P): CA 62.600 62.600 64.068 -1.468 RESID 101 (P): CB 34.200 34.200 32.089 2.111 RESID 102 (L): N 122.800 122.800 121.394 1.406 RESID 102 (L): H 8.470 8.470 7.927 0.543 RESID 103 (A): HA 4.660 4.660 3.982 0.678 RESID 103 (A): C 177.100 177.100 177.139 -0.039 RESID 103 (A): CA 51.500 51.500 52.310 -0.810 RESID 103 (A): CB 21.700 21.700 18.316 3.384 RESID 104 (G): N 108.500 108.500 111.215 -2.715 RESID 104 (G): C 173.900 173.900 173.183 0.717 RESID 104 (G): CA 45.900 45.900 45.681 0.219 RESID 104 (G): H 8.700 8.700 8.019 0.681 RESID 105 (V): N 116.700 116.700 118.723 -2.023 RESID 105 (V): HA 4.220 4.220 4.286 -0.066 RESID 105 (V): C 174.700 174.700 175.002 -0.302 RESID 105 (V): CA 61.000 61.000 59.674 1.326 RESID 105 (V): CB 33.100 33.100 30.933 2.167 RESID 105 (V): H 7.660 7.660 7.353 0.307 RESID 106 (D): N 125.100 125.100 128.818 -3.718 RESID 106 (D): HA 4.670 4.670 4.460 0.210 RESID 106 (D): C 176.500 176.500 176.020 0.480 RESID 106 (D): CA 54.000 54.000 55.016 -1.016 RESID 106 (D): CB 41.300 41.300 40.861 0.439 RESID 106 (D): H 8.600 8.600 8.440 0.160 RESID 107 (S): N 117.400 117.400 118.809 -1.409 RESID 107 (S): HA 4.320 4.320 4.390 -0.070 RESID 107 (S): C 175.400 175.400 175.196 0.204 RESID 107 (S): CA 59.500 59.500 59.907 -0.407 RESID 107 (S): CB 63.200 63.200 63.352 -0.152 RESID 107 (S): H 8.560 8.560 8.612 -0.052 RESID 108 (T): N 115.100 115.100 113.944 1.156 RESID 108 (T): HA 4.260 4.260 4.340 -0.080 RESID 108 (T): C 174.800 174.800 175.486 -0.686 RESID 108 (T): CA 63.000 63.000 63.052 -0.052 RESID 108 (T): CB 69.300 69.300 69.171 0.129 RESID 108 (T): H 8.230 8.230 7.724 0.506 RESID 109 (A): N 125.000 125.000 124.103 0.897 RESID 109 (A): HA 4.360 4.360 4.353 0.007 RESID 109 (A): C 177.500 177.500 178.098 -0.598 RESID 109 (A): CA 52.500 52.500 52.585 -0.085 RESID 109 (A): CB 19.100 19.100 17.589 1.511 RESID 109 (A): H 8.020 8.020 7.980 0.040 RESID 110 (L): N 119.400 119.400 112.724 6.676 RESID 110 (L): HA 4.350 4.350 4.390 -0.040 RESID 110 (L): C 176.800 176.800 175.917 0.883 RESID 110 (L): CA 55.000 55.000 54.735 0.265 RESID 110 (L): CB 42.000 42.000 41.422 0.578 RESID 110 (L): H 7.880 7.880 7.495 0.385 RESID 111 (N): N 118.700 118.700 118.396 0.304 RESID 111 (N): HA 4.730 4.730 4.768 -0.038 RESID 111 (N): C 173.600 173.600 174.176 -0.576 RESID 111 (N): CA 52.900 52.900 52.140 0.760 RESID 111 (N): CB 39.000 39.000 39.408 -0.408 RESID 111 (N): H 8.230 8.230 7.509 0.721 N HA C CA CB H RESID 11 (T): -1.215 -0.385 1.318 -0.167 0.125 -0.090 RESID 12 (L): 1.599 ----- 2.500 0.857 -1.751 0.198 RESID 13 (E): 1.718 -0.300 1.410 0.623 -1.554 -0.329 RESID 14 (A): -4.269 ----- ----- 1.029 0.119 -0.232 RESID 15 (Q): -4.815 -0.084 1.167 0.045 -0.258 -0.053 RESID 16 (T): -5.817 ----- 0.754 -0.128 -0.192 -0.216 RESID 17 (Q): -1.879 ----- 0.606 -0.223 0.252 0.246 RESID 18 (G): 1.432 ----- ----- 0.732 ----- -0.034 RESID 19 (P): ----- 0.165 0.451 0.085 0.991 ----- RESID 20 (G): -3.250 ----- -0.289 -0.006 ----- 0.337 RESID 21 (S): 1.231 0.276 1.443 -0.221 1.169 0.298 RESID 22 (P): ----- 0.048 0.800 -0.051 1.026 ----- RESID 23 (E): -1.525 -0.146 0.223 1.256 -0.219 0.554 RESID 24 (G): 1.145 ----- -0.465 -0.869 ----- -0.275 RESID 25 (V): 3.976 -0.081 ----- 0.660 0.252 0.427 RESID 27 (P): ----- 0.138 0.870 -0.128 0.548 ----- RESID 28 (T): -3.284 -0.097 -0.967 0.775 -0.237 0.182 RESID 29 (D): 0.237 0.143 ----- -1.158 -0.312 -0.368 RESID 30 (R): 0.612 -0.253 0.265 1.060 -0.218 0.405 RESID 31 (F): -1.343 ----- ----- ----- -0.097 -0.438 RESID 32 (P): ----- 0.065 1.432 -0.299 -0.030 ----- RESID 33 (L): 3.066 -0.335 ----- 1.520 -0.611 0.771 RESID 34 (L): -2.868 -0.356 0.520 1.079 1.295 -0.722 RESID 35 (A): -4.013 -0.100 -0.308 0.073 0.677 -0.797 RESID 36 (L): 0.885 0.038 ----- 0.129 0.122 -0.038 RESID 37 (L): 1.112 0.137 0.610 -0.042 1.769 0.757 RESID 38 (R): -3.293 -0.103 1.221 0.211 1.445 -0.058 RESID 39 (R): -0.763 -0.221 0.193 1.026 0.031 0.479 RESID 40 (T): -0.083 0.174 1.087 -1.973 1.317 -0.341 RESID 41 (L): -6.582 -0.148 3.392 1.085 1.803 0.719 RESID 42 (T): -1.715 0.377 -0.090 -0.989 0.291 1.249 RESID 43 (E): -2.196 0.043 0.502 -0.890 -0.146 0.078 RESID 44 (E): -0.861 0.027 0.428 0.834 -0.059 0.553 RESID 45 (Q): 1.048 0.087 -0.295 -0.197 0.581 0.017 RESID 46 (V): -0.592 -0.258 -0.787 0.534 -0.010 0.013 RESID 47 (Q): -1.728 -0.062 0.004 0.270 -0.243 -1.183 RESID 48 (E): 0.382 0.065 -0.327 -0.325 0.280 -0.128 RESID 49 (V): 0.664 -0.124 ----- 0.588 0.336 0.331 RESID 50 (V): 0.676 -0.530 1.075 1.874 1.151 -0.008 RESID 51 (A): 0.479 -0.188 0.788 0.272 -0.734 0.436 RESID 52 (K): -0.476 0.002 1.615 0.733 0.210 0.384 RESID 53 (L): 0.040 -0.654 -2.111 -0.084 3.625 -0.093 RESID 54 (T): -9.544 -0.732 -1.193 -2.848 0.579 -0.738 RESID 55 (D): 4.421 -0.470 ----- 0.776 0.745 -0.836 RESID 56 (P): ----- 0.036 0.324 0.468 -0.061 ----- RESID 57 (E): -1.675 ----- -1.527 0.365 0.292 0.022 RESID 58 (S): 0.823 0.034 0.808 1.891 6.144 0.478 RESID 60 (A): 0.166 0.543 2.378 -1.243 0.761 -0.260 RESID 61 (Q): -2.543 -0.259 -0.641 -1.958 -1.281 -0.271 RESID 62 (I): 3.614 -0.071 -0.475 1.363 -1.048 -0.632 RESID 63 (D): -3.659 0.186 0.292 -2.521 -2.323 -0.354 RESID 64 (G): -2.596 ----- -0.493 -0.012 ----- 0.093 RESID 65 (V): 3.911 0.065 -1.499 -0.349 1.382 0.420 RESID 66 (V): 3.792 0.306 -0.990 -0.792 0.137 0.219 RESID 67 (S): -1.313 0.722 ----- -1.477 0.313 0.846 RESID 68 (K): ----- ----- -0.633 ----- ----- ----- RESID 69 (D): -3.186 -0.042 1.080 0.196 0.046 -0.062 RESID 70 (E): 0.659 -0.002 -0.605 -0.023 -0.648 -0.765 RESID 71 (I): -2.080 -0.256 -0.698 1.452 -0.041 0.616 RESID 72 (E): -2.460 -0.356 -0.928 1.915 1.518 0.217 RESID 73 (K): -2.110 ----- 0.204 0.731 0.591 0.329 RESID 74 (F): -0.398 0.061 1.107 -0.393 -0.718 0.414 RESID 75 (I): -0.735 0.168 -0.091 1.916 0.950 0.260 RESID 76 (A): 0.191 0.638 1.694 -0.582 0.543 0.008 RESID 77 (D): -0.718 0.078 -0.475 -0.091 0.066 0.093 RESID 78 (V): 0.374 -0.059 2.395 2.314 1.478 0.119 RESID 79 (T): -1.906 0.142 1.073 5.323 -4.212 0.993 RESID 80 (K): -5.081 -0.047 ----- -1.740 -4.230 0.675 RESID 81 (D): 1.982 0.568 -0.799 -5.736 4.677 0.230 RESID 82 (E): -1.656 -0.302 ----- 0.460 -0.790 0.614 RESID 83 (P): ----- -0.121 0.509 0.039 1.504 ----- RESID 84 (T): -3.404 0.239 -1.139 -0.393 0.737 0.880 RESID 85 (A): -1.416 0.072 1.729 -0.272 -0.536 0.105 RESID 86 (Q): -1.581 0.130 ----- -0.414 -0.309 0.499 RESID 87 (D): 1.945 0.194 -0.501 0.288 -0.933 0.128 RESID 88 (I): 0.998 -0.275 -0.392 1.247 0.466 -0.015 RESID 89 (S): -2.393 0.132 0.451 -0.555 -0.297 -0.395 RESID 90 (R): 1.622 0.117 ----- 0.349 1.386 0.401 RESID 91 (V): -0.534 -0.172 -0.493 0.194 0.040 -0.113 RESID 92 (A): -0.088 -0.003 -0.525 0.505 0.409 0.603 RESID 93 (S): -2.238 0.035 0.328 0.698 -0.261 0.635 RESID 94 (R): 1.575 0.174 0.765 -0.372 -0.481 -0.508 RESID 95 (L): 4.582 0.004 0.099 0.248 1.072 0.229 RESID 96 (A): -0.126 0.270 3.544 0.220 -0.069 0.467 RESID 97 (A): 1.818 -0.008 -0.255 1.188 -0.877 0.818 RESID 98 (G): -3.329 ----- -1.438 -1.192 ----- -0.288 RESID 99 (G): -1.034 ----- ----- 1.861 ----- 0.225 RESID 100 (W): 1.655 ----- ----- ----- 23.019 0.313 RESID 101 (P): ----- -0.494 -0.684 -1.468 2.111 ----- RESID 102 (L): 1.406 ----- ----- ----- ----- 0.543 RESID 103 (A): ----- 0.678 -0.039 -0.810 3.384 ----- RESID 104 (G): -2.715 ----- 0.717 0.219 ----- 0.681 RESID 105 (V): -2.023 -0.066 -0.302 1.326 2.167 0.307 RESID 106 (D): -3.718 0.210 0.480 -1.016 0.439 0.160 RESID 107 (S): -1.409 -0.070 0.204 -0.407 -0.152 -0.052 RESID 108 (T): 1.156 -0.080 -0.686 -0.052 0.129 0.506 RESID 109 (A): 0.897 0.007 -0.598 -0.085 1.511 0.040 RESID 110 (L): 6.676 -0.040 0.883 0.265 0.578 0.385 RESID 111 (N): 0.304 -0.038 -0.576 0.760 -0.408 0.721 DATA CS_STAT_INFO N RMS: 2.662 ppm Count: 90 Average Difference: 0.615 +/- 2.604 ppm DATA CS_STAT_INFO HA RMS: 0.273 ppm Count: 98 Average Difference: 0.000 +/- 0.274 ppm DATA CS_STAT_INFO C RMS: 1.092 ppm Count: 83 Average Difference: -0.268 +/- 1.065 ppm DATA CS_STAT_INFO CA RMS: 1.260 ppm Count: 96 Average Difference: -0.127 +/- 1.260 ppm DATA CS_STAT_INFO CB RMS: 2.818 ppm Count: 90 Average Difference: -0.581 +/- 2.773 ppm DATA CS_STAT_INFO HN RMS: 0.472 ppm Count: 91 Average Difference: -0.144 +/- 0.452 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 10 (G): C 174.100 174.100 173.097 1.003 RESID 10 (G): CA 45.300 45.300 45.032 0.268 RESID 10 (G): H 8.500 8.500 7.985 0.515 RESID 11 (T): N 113.700 113.700 112.709 0.991 RESID 11 (T): HA 4.350 4.350 4.512 -0.162 RESID 11 (T): C 174.700 174.700 174.111 0.589 RESID 11 (T): CA 62.000 62.000 61.647 0.353 RESID 11 (T): CB 69.800 69.800 69.592 0.208 RESID 11 (T): H 8.100 8.100 8.130 -0.030 RESID 12 (L): N 124.100 124.100 123.171 0.929 RESID 12 (L): C 177.600 177.600 177.489 0.111 RESID 12 (L): CA 55.400 55.400 54.545 0.855 RESID 12 (L): CB 42.000 42.000 43.940 -1.940 RESID 12 (L): H 8.380 8.380 7.920 0.460 RESID 13 (E): N 121.500 121.500 121.930 -0.430 RESID 13 (E): HA 4.220 4.220 4.328 -0.108 RESID 13 (E): C 176.300 176.300 177.219 -0.919 RESID 13 (E): CA 56.900 56.900 56.767 0.133 RESID 13 (E): CB 29.600 29.600 29.575 0.025 RESID 13 (E): H 8.440 8.440 8.857 -0.417 RESID 14 (A): N 124.300 124.300 123.218 1.082 RESID 14 (A): CA 52.600 52.600 54.542 -1.942 RESID 14 (A): CB 19.000 19.000 18.155 0.845 RESID 14 (A): H 8.280 8.280 7.911 0.369 RESID 15 (Q): N 118.700 118.700 117.402 1.298 RESID 15 (Q): HA 4.400 4.400 4.204 0.196 RESID 15 (Q): C 176.300 176.300 176.500 -0.200 RESID 15 (Q): CA 55.800 55.800 57.445 -1.645 RESID 15 (Q): CB 29.300 29.300 29.090 0.210 RESID 15 (Q): H 8.360 8.360 8.318 0.042 RESID 16 (T): N 114.800 114.800 118.021 -3.221 RESID 16 (T): C 174.400 174.400 173.716 0.684 RESID 16 (T): CA 62.000 62.000 62.910 -0.910 RESID 16 (T): CB 69.700 69.700 68.188 1.512 RESID 16 (T): H 8.200 8.200 7.700 0.500 RESID 17 (Q): N 122.200 122.200 127.893 -5.693 RESID 17 (Q): C 175.900 175.900 175.975 -0.075 RESID 17 (Q): CA 55.500 55.500 54.366 1.134 RESID 17 (Q): CB 29.600 29.600 28.827 0.773 RESID 17 (Q): H 8.430 8.430 7.964 0.466 RESID 18 (G): N 110.100 110.100 113.737 -3.637 RESID 18 (G): CA 44.500 44.500 44.435 0.065 RESID 18 (G): H 8.360 8.360 8.029 0.331 RESID 19 (P): HA 4.460 4.460 4.432 0.028 RESID 19 (P): C 177.700 177.700 176.638 1.062 RESID 19 (P): CA 63.600 63.600 62.649 0.951 RESID 19 (P): CB 31.900 31.900 30.356 1.544 RESID 20 (G): N 109.600 109.600 108.727 0.873 RESID 20 (G): C 174.100 174.100 174.369 -0.269 RESID 20 (G): CA 45.200 45.200 45.469 -0.269 RESID 20 (G): H 8.630 8.630 8.020 0.610 RESID 21 (S): N 115.300 115.300 115.029 0.271 RESID 21 (S): HA 4.460 4.460 4.726 -0.266 RESID 21 (S): C 174.100 174.100 172.751 1.349 RESID 21 (S): CA 58.300 58.300 59.117 -0.817 RESID 21 (S): CB 63.900 63.900 63.260 0.640 RESID 21 (S): H 8.150 8.150 8.352 -0.202 RESID 22 (P): HA 4.440 4.440 4.722 -0.282 RESID 22 (P): C 176.800 176.800 176.002 0.798 RESID 22 (P): CA 63.100 63.100 62.985 0.115 RESID 22 (P): CB 32.100 32.100 31.599 0.501 RESID 23 (E): N 120.900 120.900 119.873 1.027 RESID 23 (E): HA 4.280 4.280 4.256 0.024 RESID 23 (E): C 177.000 177.000 177.638 -0.638 RESID 23 (E): CA 56.600 56.600 56.608 -0.009 RESID 23 (E): CB 30.400 30.400 29.776 0.625 RESID 23 (E): H 8.630 8.630 7.733 0.897 RESID 24 (G): N 109.800 109.800 109.596 0.204 RESID 24 (G): C 173.600 173.600 174.120 -0.520 RESID 24 (G): CA 45.100 45.100 45.073 0.027 RESID 24 (G): H 8.450 8.450 8.710 -0.260 RESID 25 (V): N 120.600 120.600 120.072 0.528 RESID 25 (V): HA 4.460 4.460 4.572 -0.112 RESID 25 (V): CA 59.700 59.700 58.723 0.977 RESID 25 (V): CB 32.600 32.600 32.437 0.163 RESID 25 (V): H 7.990 7.990 7.387 0.603 RESID 27 (P): HA 4.520 4.520 4.423 0.097 RESID 27 (P): C 177.200 177.200 177.197 0.003 RESID 27 (P): CA 63.100 63.100 63.301 -0.201 RESID 27 (P): CB 32.000 32.000 31.780 0.220 RESID 28 (T): N 113.000 113.000 119.142 -6.142 RESID 28 (T): HA 4.270 4.270 4.361 -0.091 RESID 28 (T): C 174.400 174.400 175.095 -0.695 RESID 28 (T): CA 62.000 62.000 62.351 -0.351 RESID 28 (T): CB 69.700 69.700 69.715 -0.015 RESID 28 (T): H 8.160 8.160 7.998 0.162 RESID 29 (D): N 122.100 122.100 122.815 -0.715 RESID 29 (D): HA 4.580 4.580 4.319 0.261 RESID 29 (D): CA 54.300 54.300 55.634 -1.334 RESID 29 (D): CB 40.900 40.900 40.833 0.067 RESID 29 (D): H 8.290 8.290 8.574 -0.284 RESID 30 (R): N 120.300 120.300 119.475 0.825 RESID 30 (R): HA 4.190 4.190 4.092 0.098 RESID 30 (R): C 175.600 175.600 176.182 -0.582 RESID 30 (R): CA 56.200 56.200 55.689 0.511 RESID 30 (R): CB 30.800 30.800 30.603 0.197 RESID 30 (R): H 8.070 8.070 7.680 0.390 RESID 31 (F): N 120.500 120.500 120.765 -0.265 RESID 31 (F): CB 38.800 38.800 38.375 0.425 RESID 31 (F): H 8.240 8.240 8.314 -0.074 RESID 32 (P): HA 4.440 4.440 4.371 0.069 RESID 32 (P): C 177.200 177.200 175.692 1.508 RESID 32 (P): CA 63.400 63.400 64.009 -0.609 RESID 32 (P): CB 31.700 31.700 32.069 -0.368 RESID 33 (L): N 121.000 121.000 121.408 -0.408 RESID 33 (L): HA 4.330 4.330 4.558 -0.228 RESID 33 (L): CA 55.600 55.600 54.325 1.275 RESID 33 (L): CB 42.100 42.100 43.379 -1.279 RESID 33 (L): H 8.290 8.290 7.576 0.714 RESID 34 (L): N 122.100 122.100 120.565 1.535 RESID 34 (L): HA 4.310 4.310 4.725 -0.415 RESID 34 (L): C 177.300 177.300 176.948 0.352 RESID 34 (L): CA 55.200 55.200 54.261 0.939 RESID 34 (L): CB 41.900 41.900 42.085 -0.185 RESID 34 (L): H 8.110 8.110 8.330 -0.220 RESID 35 (A): N 123.400 123.400 124.020 -0.620 RESID 35 (A): HA 4.280 4.280 4.629 -0.349 RESID 35 (A): C 177.600 177.600 176.904 0.696 RESID 35 (A): CA 52.700 52.700 51.357 1.343 RESID 35 (A): CB 18.800 18.800 19.966 -1.166 RESID 35 (A): H 8.140 8.140 7.641 0.499 RESID 36 (L): N 120.000 120.000 124.871 -4.871 RESID 36 (L): HA 4.260 4.260 4.438 -0.178 RESID 36 (L): CA 55.500 55.500 54.162 1.338 RESID 36 (L): CB 42.000 42.000 41.646 0.354 RESID 36 (L): H 7.990 7.990 8.467 -0.477 RESID 37 (L): N 122.700 122.700 123.721 -1.021 RESID 37 (L): HA 4.380 4.380 4.464 -0.084 RESID 37 (L): C 177.100 177.100 177.225 -0.125 RESID 37 (L): CA 55.000 55.000 55.158 -0.158 RESID 37 (L): CB 42.100 42.100 42.297 -0.197 RESID 37 (L): H 8.190 8.190 8.243 -0.053 RESID 38 (R): N 121.600 121.600 120.230 1.370 RESID 38 (R): HA 4.470 4.470 4.560 -0.090 RESID 38 (R): C 176.200 176.200 176.916 -0.716 RESID 38 (R): CA 55.100 55.100 55.063 0.037 RESID 38 (R): CB 31.200 31.200 32.052 -0.852 RESID 38 (R): H 8.040 8.040 8.462 -0.422 RESID 39 (R): N 123.600 123.600 121.197 2.403 RESID 39 (R): HA 4.370 4.370 4.441 -0.071 RESID 39 (R): C 175.500 175.500 175.748 -0.248 RESID 39 (R): CA 56.700 56.700 56.174 0.526 RESID 39 (R): CB 31.200 31.200 28.210 2.990 RESID 39 (R): H 8.840 8.840 8.765 0.075 RESID 40 (T): N 113.900 113.900 115.366 -1.466 RESID 40 (T): HA 4.770 4.770 4.460 0.310 RESID 40 (T): C 175.300 175.300 173.387 1.913 RESID 40 (T): CA 59.500 59.500 61.312 -1.812 RESID 40 (T): CB 71.700 71.700 69.904 1.796 RESID 40 (T): H 8.150 8.150 7.883 0.267 RESID 41 (L): N 123.100 123.100 124.279 -1.179 RESID 41 (L): HA 4.470 4.470 4.784 -0.314 RESID 41 (L): C 179.700 179.700 175.859 3.841 RESID 41 (L): CA 54.900 54.900 54.654 0.247 RESID 41 (L): CB 43.000 43.000 43.839 -0.839 RESID 41 (L): H 9.480 9.480 8.526 0.954 RESID 42 (T): N 115.100 115.100 117.906 -2.806 RESID 42 (T): HA 4.580 4.580 4.250 0.330 RESID 42 (T): C 175.400 175.400 175.401 -0.001 RESID 42 (T): CA 60.900 60.900 61.162 -0.262 RESID 42 (T): CB 70.600 70.600 70.469 0.131 RESID 42 (T): H 8.790 8.790 8.237 0.553 RESID 43 (E): N 121.400 121.400 122.672 -1.272 RESID 43 (E): HA 4.020 4.020 4.009 0.011 RESID 43 (E): C 179.100 179.100 178.322 0.778 RESID 43 (E): CA 59.700 59.700 60.017 -0.317 RESID 43 (E): CB 28.900 28.900 29.589 -0.689 RESID 43 (E): H 9.020 9.020 9.144 -0.124 RESID 44 (E): N 118.300 118.300 118.492 -0.192 RESID 44 (E): HA 4.020 4.020 4.196 -0.176 RESID 44 (E): C 179.700 179.700 179.216 0.484 RESID 44 (E): CA 60.200 60.200 59.195 1.005 RESID 44 (E): CB 29.000 29.000 29.293 -0.293 RESID 44 (E): H 8.810 8.810 8.271 0.539 RESID 45 (Q): N 119.300 119.300 118.271 1.029 RESID 45 (Q): HA 4.220 4.220 4.159 0.061 RESID 45 (Q): C 178.500 178.500 178.768 -0.268 RESID 45 (Q): CA 58.300 58.300 58.117 0.183 RESID 45 (Q): CB 29.200 29.200 28.507 0.693 RESID 45 (Q): H 7.800 7.800 7.717 0.083 RESID 46 (V): N 121.000 121.000 121.330 -0.330 RESID 46 (V): HA 3.400 3.400 3.618 -0.218 RESID 46 (V): C 177.500 177.500 178.316 -0.816 RESID 46 (V): CA 67.600 67.600 67.075 0.525 RESID 46 (V): CB 31.300 31.300 31.275 0.025 RESID 46 (V): H 8.420 8.420 8.207 0.213 RESID 47 (Q): N 115.900 115.900 117.825 -1.925 RESID 47 (Q): HA 3.890 3.890 3.947 -0.057 RESID 47 (Q): C 178.500 178.500 178.370 0.130 RESID 47 (Q): CA 58.800 58.800 59.242 -0.442 RESID 47 (Q): CB 27.700 27.700 28.404 -0.704 RESID 47 (Q): H 7.470 7.470 8.672 -1.202 RESID 48 (E): N 121.400 121.400 121.208 0.192 RESID 48 (E): HA 4.120 4.120 4.056 0.064 RESID 48 (E): C 178.500 178.500 179.010 -0.510 RESID 48 (E): CA 59.300 59.300 59.733 -0.433 RESID 48 (E): CB 29.800 29.800 29.452 0.348 RESID 48 (E): H 7.940 7.940 8.094 -0.154 RESID 49 (V): N 120.300 120.300 119.549 0.751 RESID 49 (V): HA 3.590 3.590 3.864 -0.274 RESID 49 (V): CA 67.200 67.200 66.622 0.578 RESID 49 (V): CB 31.500 31.500 31.242 0.258 RESID 49 (V): H 8.580 8.580 8.263 0.317 RESID 50 (V): N 118.700 118.700 117.992 0.708 RESID 50 (V): HA 3.220 3.220 3.753 -0.533 RESID 50 (V): C 178.600 178.600 177.750 0.850 RESID 50 (V): CA 67.500 67.500 66.399 1.101 RESID 50 (V): CB 31.400 31.400 30.540 0.860 RESID 50 (V): H 8.350 8.350 8.261 0.089 RESID 51 (A): N 123.200 123.200 123.207 -0.007 RESID 51 (A): HA 3.830 3.830 4.085 -0.255 RESID 51 (A): C 180.100 180.100 179.242 0.858 RESID 51 (A): CA 55.300 55.300 55.028 0.272 RESID 51 (A): CB 17.700 17.700 18.483 -0.783 RESID 51 (A): H 8.320 8.320 8.210 0.110 RESID 52 (K): N 117.200 117.200 119.012 -1.812 RESID 52 (K): HA 4.120 4.120 4.288 -0.168 RESID 52 (K): C 180.200 180.200 179.000 1.200 RESID 52 (K): CA 59.200 59.200 58.255 0.945 RESID 52 (K): CB 32.700 32.700 32.874 -0.174 RESID 52 (K): H 8.170 8.170 7.858 0.312 RESID 53 (L): N 118.600 118.600 119.765 -1.165 RESID 53 (L): HA 3.390 3.390 3.651 -0.261 RESID 53 (L): C 176.300 176.300 178.272 -1.972 RESID 53 (L): CA 56.300 56.300 57.187 -0.887 RESID 53 (L): CB 44.300 44.300 41.760 2.540 RESID 53 (L): H 8.170 8.170 8.338 -0.168 RESID 54 (T): N 103.000 103.000 111.136 -8.136 RESID 54 (T): HA 3.490 3.490 4.203 -0.713 RESID 54 (T): C 173.600 173.600 174.794 -1.194 RESID 54 (T): CA 60.800 60.800 63.094 -2.294 RESID 54 (T): CB 69.700 69.700 68.735 0.965 RESID 54 (T): H 6.990 6.990 7.582 -0.592 RESID 55 (D): N 126.400 126.400 121.772 4.628 RESID 55 (D): HA 4.630 4.630 4.977 -0.347 RESID 55 (D): CA 52.600 52.600 51.943 0.657 RESID 55 (D): CB 42.200 42.200 41.416 0.784 RESID 55 (D): H 6.900 6.900 7.836 -0.936 RESID 56 (P): HA 4.340 4.340 4.271 0.069 RESID 56 (P): C 178.500 178.500 178.152 0.348 RESID 56 (P): CA 65.100 65.100 64.695 0.405 RESID 56 (P): CB 32.100 32.100 32.251 -0.151 RESID 57 (E): N 115.700 115.700 116.800 -1.100 RESID 57 (E): C 176.300 176.300 177.586 -1.286 RESID 57 (E): CA 59.600 59.600 58.751 0.849 RESID 57 (E): CB 29.400 29.400 28.242 1.158 RESID 57 (E): H 8.640 8.640 8.604 0.036 RESID 58 (S): N 115.000 115.000 115.100 -0.100 RESID 58 (S): HA 4.260 4.260 4.327 -0.067 RESID 58 (S): C 177.400 177.400 176.115 1.285 RESID 58 (S): CA 62.900 62.900 60.544 2.356 RESID 58 (S): CB 69.300 69.300 64.373 4.927 RESID 58 (S): H 8.180 8.180 7.748 0.432 RESID 60 (A): N 123.000 123.000 120.833 2.167 RESID 60 (A): HA 4.630 4.630 4.376 0.254 RESID 60 (A): C 180.600 180.600 178.209 2.391 RESID 60 (A): CA 53.600 53.600 53.833 -0.233 RESID 60 (A): CB 19.200 19.200 18.428 0.772 RESID 60 (A): H 8.020 8.020 7.920 0.100 RESID 61 (Q): N 114.000 114.000 117.580 -3.580 RESID 61 (Q): HA 4.020 4.020 4.348 -0.328 RESID 61 (Q): C 176.900 176.900 177.824 -0.924 RESID 61 (Q): CA 54.900 54.900 56.450 -1.550 RESID 61 (Q): CB 28.500 28.500 30.068 -1.568 RESID 61 (Q): H 7.500 7.500 7.835 -0.335 RESID 62 (I): N 123.900 123.900 120.201 3.699 RESID 62 (I): HA 3.780 3.780 3.735 0.045 RESID 62 (I): C 176.800 176.800 177.328 -0.528 RESID 62 (I): CA 65.900 65.900 64.366 1.534 RESID 62 (I): CB 37.700 37.700 38.252 -0.552 RESID 62 (I): H 7.240 7.240 8.267 -1.027 RESID 63 (D): N 114.100 114.100 116.234 -2.134 RESID 63 (D): HA 4.810 4.810 4.649 0.161 RESID 63 (D): C 177.500 177.500 176.865 0.635 RESID 63 (D): CA 51.700 51.700 53.941 -2.241 RESID 63 (D): CB 40.300 40.300 43.222 -2.922 RESID 63 (D): H 7.860 7.860 7.958 -0.098 RESID 64 (G): N 104.800 104.800 109.528 -4.728 RESID 64 (G): C 173.400 173.400 173.128 0.272 RESID 64 (G): CA 45.900 45.900 45.248 0.652 RESID 64 (G): H 7.860 7.860 8.132 -0.272 RESID 65 (V): N 117.700 117.700 119.888 -2.188 RESID 65 (V): HA 4.500 4.500 4.424 0.076 RESID 65 (V): C 173.300 173.300 174.008 -0.708 RESID 65 (V): CA 60.100 60.100 61.641 -1.540 RESID 65 (V): CB 36.100 36.100 35.367 0.733 RESID 65 (V): H 7.550 7.550 7.566 -0.016 RESID 66 (V): N 129.500 129.500 125.227 4.273 RESID 66 (V): HA 4.730 4.730 4.548 0.182 RESID 66 (V): C 174.300 174.300 174.060 0.240 RESID 66 (V): CA 61.500 61.500 61.869 -0.369 RESID 66 (V): CB 31.800 31.800 32.606 -0.806 RESID 66 (V): H 8.540 8.540 8.533 0.007 RESID 67 (S): N 123.500 123.500 123.088 0.412 RESID 67 (S): HA 5.510 5.510 4.765 0.745 RESID 67 (S): CA 55.700 55.700 56.752 -1.052 RESID 67 (S): CB 66.100 66.100 65.831 0.269 RESID 67 (S): H 9.370 9.370 7.775 1.595 RESID 68 (K): C 177.100 177.100 177.822 -0.722 RESID 69 (D): N 114.800 114.800 116.556 -1.756 RESID 69 (D): HA 4.450 4.450 4.392 0.058 RESID 69 (D): C 178.800 178.800 177.619 1.181 RESID 69 (D): CA 56.900 56.900 56.466 0.434 RESID 69 (D): CB 40.400 40.400 39.830 0.570 RESID 69 (D): H 8.420 8.420 8.715 -0.295 RESID 70 (E): N 120.300 120.300 119.934 0.366 RESID 70 (E): HA 4.150 4.150 4.068 0.082 RESID 70 (E): C 178.000 178.000 178.567 -0.567 RESID 70 (E): CA 59.200 59.200 59.123 0.077 RESID 70 (E): CB 28.600 28.600 29.017 -0.417 RESID 70 (E): H 7.600 7.600 8.274 -0.674 RESID 71 (I): N 119.100 119.100 120.649 -1.549 RESID 71 (I): HA 3.430 3.430 3.521 -0.091 RESID 71 (I): C 177.300 177.300 177.981 -0.681 RESID 71 (I): CA 67.300 67.300 65.591 1.709 RESID 71 (I): CB 37.800 37.800 37.715 0.085 RESID 71 (I): H 8.050 8.050 7.451 0.599 RESID 72 (E): N 116.200 116.200 119.207 -3.007 RESID 72 (E): HA 3.650 3.650 3.911 -0.261 RESID 72 (E): C 178.000 178.000 178.922 -0.922 RESID 72 (E): CA 61.000 61.000 59.568 1.432 RESID 72 (E): CB 30.200 30.200 29.092 1.108 RESID 72 (E): H 8.460 8.460 7.873 0.587 RESID 73 (K): N 118.600 118.600 121.322 -2.722 RESID 73 (K): C 179.000 179.000 178.719 0.281 RESID 73 (K): CA 59.400 59.400 58.937 0.463 RESID 73 (K): CB 32.600 32.600 31.991 0.609 RESID 73 (K): H 8.020 8.020 7.965 0.055 RESID 74 (F): N 118.500 118.500 117.931 0.569 RESID 74 (F): HA 4.320 4.320 4.489 -0.169 RESID 74 (F): C 179.400 179.400 178.737 0.663 RESID 74 (F): CA 61.300 61.300 60.532 0.768 RESID 74 (F): CB 38.300 38.300 38.499 -0.199 RESID 74 (F): H 8.870 8.870 8.453 0.417 RESID 75 (I): N 119.000 119.000 119.488 -0.488 RESID 75 (I): HA 3.770 3.770 3.588 0.182 RESID 75 (I): C 177.900 177.900 178.530 -0.630 RESID 75 (I): CA 66.800 66.800 65.289 1.511 RESID 75 (I): CB 38.500 38.500 37.595 0.905 RESID 75 (I): H 8.570 8.570 8.344 0.226 RESID 76 (A): N 122.200 122.200 122.376 -0.176 RESID 76 (A): HA 4.570 4.570 4.041 0.529 RESID 76 (A): C 181.000 181.000 179.659 1.341 RESID 76 (A): CA 54.600 54.600 55.291 -0.691 RESID 76 (A): CB 18.400 18.400 17.981 0.419 RESID 76 (A): H 8.230 8.230 8.332 -0.102 RESID 77 (D): N 117.200 117.200 118.071 -0.871 RESID 77 (D): HA 4.440 4.440 4.402 0.038 RESID 77 (D): C 177.200 177.200 177.350 -0.150 RESID 77 (D): CA 56.700 56.700 56.883 -0.183 RESID 77 (D): CB 41.100 41.100 40.712 0.388 RESID 77 (D): H 7.900 7.900 8.235 -0.335 RESID 78 (V): N 118.100 118.100 117.482 0.618 RESID 78 (V): HA 3.970 3.970 4.059 -0.089 RESID 78 (V): C 177.800 177.800 175.184 2.616 RESID 78 (V): CA 64.800 64.800 62.285 2.515 RESID 78 (V): CB 32.700 32.700 31.071 1.629 RESID 78 (V): H 7.730 7.730 7.598 0.132 RESID 79 (T): N 109.800 109.800 110.877 -1.077 RESID 79 (T): HA 4.100 4.100 3.859 0.241 RESID 79 (T): C 175.700 175.700 174.228 1.472 RESID 79 (T): CA 69.400 69.400 64.190 5.210 RESID 79 (T): CB 63.100 63.100 67.032 -3.932 RESID 79 (T): H 8.830 8.830 7.754 1.076 RESID 80 (K): N 115.700 115.700 120.292 -4.592 RESID 80 (K): HA 4.010 4.010 4.297 -0.287 RESID 80 (K): CA 55.700 55.700 57.153 -1.453 RESID 80 (K): CB 28.400 28.400 32.790 -4.390 RESID 80 (K): H 8.440 8.440 7.443 0.997 RESID 81 (D): N 119.600 119.600 116.367 3.233 RESID 81 (D): HA 4.850 4.850 4.228 0.622 RESID 81 (D): C 174.400 174.400 175.404 -1.004 RESID 81 (D): CA 51.200 51.200 57.353 -6.153 RESID 81 (D): CB 44.400 44.400 39.607 4.793 RESID 81 (D): H 8.140 8.140 7.849 0.291 RESID 82 (E): N 120.500 120.500 123.181 -2.681 RESID 82 (E): HA 4.450 4.450 4.703 -0.253 RESID 82 (E): CA 54.200 54.200 53.846 0.354 RESID 82 (E): CB 29.900 29.900 30.593 -0.693 RESID 82 (E): H 8.810 8.810 8.277 0.533 RESID 83 (P): HA 4.650 4.650 4.687 -0.037 RESID 83 (P): C 176.900 176.900 176.266 0.634 RESID 83 (P): CA 62.400 62.400 62.311 0.089 RESID 83 (P): CB 32.600 32.600 31.812 0.788 RESID 84 (T): N 115.300 115.300 118.700 -3.400 RESID 84 (T): HA 4.590 4.590 4.421 0.169 RESID 84 (T): C 175.000 175.000 176.288 -1.288 RESID 84 (T): CA 59.800 59.800 59.519 0.281 RESID 84 (T): CB 71.700 71.700 71.420 0.280 RESID 84 (T): H 9.550 9.550 8.335 1.215 RESID 85 (A): N 124.400 124.400 127.909 -3.509 RESID 85 (A): HA 4.060 4.060 3.995 0.065 RESID 85 (A): C 180.900 180.900 179.270 1.630 RESID 85 (A): CA 55.300 55.300 55.239 0.061 RESID 85 (A): CB 18.000 18.000 18.415 -0.415 RESID 85 (A): H 8.970 8.970 8.781 0.189 RESID 86 (Q): N 116.500 116.500 118.296 -1.796 RESID 86 (Q): HA 4.120 4.120 3.984 0.136 RESID 86 (Q): CA 58.900 58.900 59.518 -0.618 RESID 86 (Q): CB 28.100 28.100 28.318 -0.218 RESID 86 (Q): H 8.680 8.680 7.813 0.867 RESID 87 (D): N 122.300 122.300 120.261 2.039 RESID 87 (D): HA 4.600 4.600 4.365 0.235 RESID 87 (D): C 178.200 178.200 178.802 -0.602 RESID 87 (D): CA 57.800 57.800 57.679 0.121 RESID 87 (D): CB 39.700 39.700 40.340 -0.640 RESID 87 (D): H 7.820 7.820 7.606 0.214 RESID 88 (I): N 120.900 120.900 119.578 1.322 RESID 88 (I): HA 3.480 3.480 3.718 -0.238 RESID 88 (I): C 177.800 177.800 178.264 -0.464 RESID 88 (I): CA 65.800 65.800 64.639 1.161 RESID 88 (I): CB 38.300 38.300 37.779 0.521 RESID 88 (I): H 8.160 8.160 8.147 0.013 RESID 89 (S): N 113.200 113.200 115.355 -2.155 RESID 89 (S): HA 4.240 4.240 4.067 0.173 RESID 89 (S): C 177.200 177.200 176.557 0.643 RESID 89 (S): CA 61.700 61.700 62.288 -0.588 RESID 89 (S): CB 62.700 62.700 63.194 -0.493 RESID 89 (S): H 7.970 7.970 8.215 -0.245 RESID 90 (R): N 123.100 123.100 121.125 1.975 RESID 90 (R): HA 4.110 4.110 3.987 0.123 RESID 90 (R): CA 59.900 59.900 59.528 0.372 RESID 90 (R): CB 31.700 31.700 30.255 1.446 RESID 90 (R): H 8.450 8.450 8.333 0.117 RESID 91 (V): N 119.200 119.200 119.911 -0.711 RESID 91 (V): HA 3.430 3.430 3.616 -0.186 RESID 91 (V): C 177.300 177.300 177.854 -0.554 RESID 91 (V): CA 66.800 66.800 66.554 0.246 RESID 91 (V): CB 31.700 31.700 31.569 0.131 RESID 91 (V): H 8.140 8.140 8.449 -0.309 RESID 92 (A): N 121.100 121.100 121.270 -0.170 RESID 92 (A): HA 3.960 3.960 3.948 0.012 RESID 92 (A): C 179.200 179.200 179.845 -0.645 RESID 92 (A): CA 55.900 55.900 55.409 0.491 RESID 92 (A): CB 18.400 18.400 18.079 0.321 RESID 92 (A): H 9.020 9.020 8.360 0.660 RESID 93 (S): N 112.100 112.100 114.907 -2.807 RESID 93 (S): HA 4.240 4.240 4.203 0.037 RESID 93 (S): C 177.300 177.300 176.942 0.358 RESID 93 (S): CA 62.000 62.000 61.955 0.045 RESID 93 (S): CB 62.700 62.700 62.679 0.021 RESID 93 (S): H 8.730 8.730 8.129 0.601 RESID 94 (R): N 122.500 122.500 121.560 0.940 RESID 94 (R): HA 4.260 4.260 4.100 0.160 RESID 94 (R): C 179.900 179.900 178.961 0.939 RESID 94 (R): CA 57.800 57.800 58.249 -0.449 RESID 94 (R): CB 29.200 29.200 29.678 -0.478 RESID 94 (R): H 7.520 7.520 8.084 -0.564 RESID 95 (L): N 121.500 121.500 117.388 4.112 RESID 95 (L): HA 4.240 4.240 4.255 -0.015 RESID 95 (L): C 179.000 179.000 178.792 0.208 RESID 95 (L): CA 58.100 58.100 57.762 0.338 RESID 95 (L): CB 41.800 41.800 40.677 1.123 RESID 95 (L): H 8.350 8.350 8.109 0.241 RESID 96 (A): N 121.900 121.900 122.487 -0.587 RESID 96 (A): HA 4.320 4.320 3.975 0.345 RESID 96 (A): C 182.200 182.200 179.288 2.912 RESID 96 (A): CA 55.100 55.100 54.939 0.161 RESID 96 (A): CB 18.000 18.000 18.162 -0.162 RESID 96 (A): H 8.740 8.740 8.193 0.547 RESID 97 (A): N 121.400 121.400 118.567 2.833 RESID 97 (A): HA 4.230 4.230 4.159 0.071 RESID 97 (A): C 179.200 179.200 178.348 0.852 RESID 97 (A): CA 54.600 54.600 53.250 1.350 RESID 97 (A): CB 18.000 18.000 19.283 -1.283 RESID 97 (A): H 8.190 8.190 7.728 0.462 RESID 98 (G): N 103.500 103.500 105.249 -1.749 RESID 98 (G): C 173.700 173.700 174.106 -0.406 RESID 98 (G): CA 44.800 44.800 44.173 0.627 RESID 98 (G): H 7.710 7.710 7.990 -0.280 RESID 99 (G): N 107.600 107.600 107.879 -0.279 RESID 99 (G): CA 45.200 45.200 44.462 0.738 RESID 99 (G): H 7.710 7.710 7.575 0.135 RESID 100 (W): N 123.600 123.600 122.688 0.912 RESID 100 (W): CB 52.300 52.300 28.959 23.341 RESID 100 (W): H 7.820 7.820 8.663 -0.843 RESID 101 (P): HA 3.930 3.930 4.673 -0.743 RESID 101 (P): C 175.600 175.600 176.019 -0.419 RESID 101 (P): CA 62.600 62.600 63.447 -0.847 RESID 101 (P): CB 34.200 34.200 32.591 1.609 RESID 102 (L): N 122.800 122.800 119.900 2.900 RESID 102 (L): H 8.470 8.470 7.502 0.968 RESID 103 (A): HA 4.660 4.660 4.262 0.398 RESID 103 (A): C 177.100 177.100 176.621 0.479 RESID 103 (A): CA 51.500 51.500 52.056 -0.556 RESID 103 (A): CB 21.700 21.700 19.068 2.632 RESID 104 (G): N 108.500 108.500 110.627 -2.127 RESID 104 (G): C 173.900 173.900 174.393 -0.493 RESID 104 (G): CA 45.900 45.900 45.532 0.368 RESID 104 (G): H 8.700 8.700 8.493 0.207 RESID 105 (V): N 116.700 116.700 120.864 -4.164 RESID 105 (V): HA 4.220 4.220 4.052 0.168 RESID 105 (V): C 174.700 174.700 174.984 -0.284 RESID 105 (V): CA 61.000 61.000 61.877 -0.877 RESID 105 (V): CB 33.100 33.100 32.442 0.658 RESID 105 (V): H 7.660 7.660 7.801 -0.141 RESID 106 (D): N 125.100 125.100 123.137 1.963 RESID 106 (D): HA 4.670 4.670 4.872 -0.202 RESID 106 (D): C 176.500 176.500 175.231 1.269 RESID 106 (D): CA 54.000 54.000 53.329 0.671 RESID 106 (D): CB 41.300 41.300 42.610 -1.310 RESID 106 (D): H 8.600 8.600 8.374 0.226 RESID 107 (S): N 117.400 117.400 114.602 2.798 RESID 107 (S): HA 4.320 4.320 4.767 -0.447 RESID 107 (S): C 175.400 175.400 175.738 -0.338 RESID 107 (S): CA 59.500 59.500 58.545 0.954 RESID 107 (S): CB 63.200 63.200 64.533 -1.333 RESID 107 (S): H 8.560 8.560 8.464 0.096 RESID 108 (T): N 115.100 115.100 121.053 -5.953 RESID 108 (T): HA 4.260 4.260 4.054 0.206 RESID 108 (T): C 174.800 174.800 175.938 -1.138 RESID 108 (T): CA 63.000 63.000 65.487 -2.487 RESID 108 (T): CB 69.300 69.300 68.744 0.556 RESID 108 (T): H 8.230 8.230 8.023 0.207 RESID 109 (A): N 125.000 125.000 121.121 3.879 RESID 109 (A): HA 4.360 4.360 4.241 0.119 RESID 109 (A): C 177.500 177.500 177.358 0.142 RESID 109 (A): CA 52.500 52.500 53.324 -0.824 RESID 109 (A): CB 19.100 19.100 18.573 0.527 RESID 109 (A): H 8.020 8.020 8.816 -0.796 RESID 110 (L): N 119.400 119.400 118.177 1.223 RESID 110 (L): HA 4.350 4.350 4.457 -0.107 RESID 110 (L): C 176.800 176.800 177.113 -0.313 RESID 110 (L): CA 55.000 55.000 55.660 -0.660 RESID 110 (L): CB 42.000 42.000 43.435 -1.435 RESID 110 (L): H 7.880 7.880 7.360 0.520 RESID 111 (N): N 118.700 118.700 118.805 -0.105 RESID 111 (N): HA 4.730 4.730 4.493 0.237 RESID 111 (N): C 173.600 173.600 174.302 -0.702 RESID 111 (N): CA 52.900 52.900 54.444 -1.544 RESID 111 (N): CB 39.000 39.000 38.058 0.942 RESID 111 (N): H 8.230 8.230 7.803 0.427 N HA C CA CB H RESID 11 (T): 0.991 -0.162 0.589 0.353 0.208 -0.030 RESID 12 (L): 0.929 ----- 0.111 0.855 -1.940 0.460 RESID 13 (E): -0.430 -0.108 -0.919 0.133 0.025 -0.417 RESID 14 (A): 1.082 ----- ----- -1.942 0.845 0.369 RESID 15 (Q): 1.298 0.196 -0.200 -1.645 0.210 0.042 RESID 16 (T): -3.221 ----- 0.684 -0.910 1.512 0.500 RESID 17 (Q): -5.693 ----- -0.075 1.134 0.773 0.466 RESID 18 (G): -3.637 ----- ----- 0.065 ----- 0.331 RESID 19 (P): ----- 0.028 1.062 0.951 1.544 ----- RESID 20 (G): 0.873 ----- -0.269 -0.269 ----- 0.610 RESID 21 (S): 0.271 -0.266 1.349 -0.817 0.640 -0.202 RESID 22 (P): ----- -0.282 0.798 0.115 0.501 ----- RESID 23 (E): 1.027 0.024 -0.638 -0.009 0.625 0.897 RESID 24 (G): 0.204 ----- -0.520 0.027 ----- -0.260 RESID 25 (V): 0.528 -0.112 ----- 0.977 0.163 0.603 RESID 27 (P): ----- 0.097 0.003 -0.201 0.220 ----- RESID 28 (T): -6.142 -0.091 -0.695 -0.351 -0.015 0.162 RESID 29 (D): -0.715 0.261 ----- -1.334 0.067 -0.284 RESID 30 (R): 0.825 0.098 -0.582 0.511 0.197 0.390 RESID 31 (F): -0.265 ----- ----- ----- 0.425 -0.074 RESID 32 (P): ----- 0.069 1.508 -0.609 -0.368 ----- RESID 33 (L): -0.408 -0.228 ----- 1.275 -1.279 0.714 RESID 34 (L): 1.535 -0.415 0.352 0.939 -0.185 -0.220 RESID 35 (A): -0.620 -0.349 0.696 1.343 -1.166 0.499 RESID 36 (L): -4.871 -0.178 ----- 1.338 0.354 -0.477 RESID 37 (L): -1.021 -0.084 -0.125 -0.158 -0.197 -0.053 RESID 38 (R): 1.370 -0.090 -0.716 0.037 -0.852 -0.422 RESID 39 (R): 2.403 -0.071 -0.248 0.526 2.990 0.075 RESID 40 (T): -1.466 0.310 1.913 -1.812 1.796 0.267 RESID 41 (L): -1.179 -0.314 3.841 0.247 -0.839 0.954 RESID 42 (T): -2.806 0.330 -0.001 -0.262 0.131 0.553 RESID 43 (E): -1.272 0.011 0.778 -0.317 -0.689 -0.124 RESID 44 (E): -0.192 -0.176 0.484 1.005 -0.293 0.539 RESID 45 (Q): 1.029 0.061 -0.268 0.183 0.693 0.083 RESID 46 (V): -0.330 -0.218 -0.816 0.525 0.025 0.213 RESID 47 (Q): -1.925 -0.057 0.130 -0.442 -0.704 -1.202 RESID 48 (E): 0.192 0.064 -0.510 -0.433 0.348 -0.154 RESID 49 (V): 0.751 -0.274 ----- 0.578 0.258 0.317 RESID 50 (V): 0.708 -0.533 0.850 1.101 0.860 0.089 RESID 51 (A): -0.007 -0.255 0.858 0.272 -0.783 0.110 RESID 52 (K): -1.812 -0.168 1.200 0.945 -0.174 0.312 RESID 53 (L): -1.165 -0.261 -1.972 -0.887 2.540 -0.168 RESID 54 (T): -8.136 -0.713 -1.194 -2.294 0.965 -0.592 RESID 55 (D): 4.628 -0.347 ----- 0.657 0.784 -0.936 RESID 56 (P): ----- 0.069 0.348 0.405 -0.151 ----- RESID 57 (E): -1.100 ----- -1.286 0.849 1.158 0.036 RESID 58 (S): -0.100 -0.067 1.285 2.356 4.927 0.432 RESID 60 (A): 2.167 0.254 2.391 -0.233 0.772 0.100 RESID 61 (Q): -3.580 -0.328 -0.924 -1.550 -1.568 -0.335 RESID 62 (I): 3.699 0.045 -0.528 1.534 -0.552 -1.027 RESID 63 (D): -2.134 0.161 0.635 -2.241 -2.922 -0.098 RESID 64 (G): -4.728 ----- 0.272 0.652 ----- -0.272 RESID 65 (V): -2.188 0.076 -0.708 -1.540 0.733 -0.016 RESID 66 (V): 4.273 0.182 0.240 -0.369 -0.806 0.007 RESID 67 (S): 0.412 0.745 ----- -1.052 0.269 1.595 RESID 68 (K): ----- ----- -0.722 ----- ----- ----- RESID 69 (D): -1.756 0.058 1.181 0.434 0.570 -0.295 RESID 70 (E): 0.366 0.082 -0.567 0.077 -0.417 -0.674 RESID 71 (I): -1.549 -0.091 -0.681 1.709 0.085 0.599 RESID 72 (E): -3.007 -0.261 -0.922 1.432 1.108 0.587 RESID 73 (K): -2.722 ----- 0.281 0.463 0.609 0.055 RESID 74 (F): 0.569 -0.169 0.663 0.768 -0.199 0.417 RESID 75 (I): -0.488 0.182 -0.630 1.511 0.905 0.226 RESID 76 (A): -0.176 0.529 1.341 -0.691 0.419 -0.102 RESID 77 (D): -0.871 0.038 -0.150 -0.183 0.388 -0.335 RESID 78 (V): 0.618 -0.089 2.616 2.515 1.629 0.132 RESID 79 (T): -1.077 0.241 1.472 5.210 -3.932 1.076 RESID 80 (K): -4.592 -0.287 ----- -1.453 -4.390 0.997 RESID 81 (D): 3.233 0.622 -1.004 -6.153 4.793 0.291 RESID 82 (E): -2.681 -0.253 ----- 0.354 -0.693 0.533 RESID 83 (P): ----- -0.037 0.634 0.089 0.788 ----- RESID 84 (T): -3.400 0.169 -1.288 0.281 0.280 1.215 RESID 85 (A): -3.509 0.065 1.630 0.061 -0.415 0.189 RESID 86 (Q): -1.796 0.136 ----- -0.618 -0.218 0.867 RESID 87 (D): 2.039 0.235 -0.602 0.121 -0.640 0.214 RESID 88 (I): 1.322 -0.238 -0.464 1.161 0.521 0.013 RESID 89 (S): -2.155 0.173 0.643 -0.588 -0.493 -0.245 RESID 90 (R): 1.975 0.123 ----- 0.372 1.446 0.117 RESID 91 (V): -0.711 -0.186 -0.554 0.246 0.131 -0.309 RESID 92 (A): -0.170 0.012 -0.645 0.491 0.321 0.660 RESID 93 (S): -2.807 0.037 0.358 0.045 0.021 0.601 RESID 94 (R): 0.940 0.160 0.939 -0.449 -0.478 -0.564 RESID 95 (L): 4.112 -0.015 0.208 0.338 1.123 0.241 RESID 96 (A): -0.587 0.345 2.912 0.161 -0.162 0.547 RESID 97 (A): 2.833 0.071 0.852 1.350 -1.283 0.462 RESID 98 (G): -1.749 ----- -0.406 0.627 ----- -0.280 RESID 99 (G): -0.279 ----- ----- 0.738 ----- 0.135 RESID 100 (W): 0.912 ----- ----- ----- 23.341 -0.843 RESID 101 (P): ----- -0.743 -0.419 -0.847 1.609 ----- RESID 102 (L): 2.900 ----- ----- ----- ----- 0.968 RESID 103 (A): ----- 0.398 0.479 -0.556 2.632 ----- RESID 104 (G): -2.127 ----- -0.493 0.368 ----- 0.207 RESID 105 (V): -4.164 0.168 -0.284 -0.877 0.658 -0.141 RESID 106 (D): 1.963 -0.202 1.269 0.671 -1.310 0.226 RESID 107 (S): 2.798 -0.447 -0.338 0.954 -1.333 0.096 RESID 108 (T): -5.953 0.206 -1.138 -2.487 0.556 0.207 RESID 109 (A): 3.879 0.119 0.142 -0.824 0.527 -0.796 RESID 110 (L): 1.223 -0.107 -0.313 -0.660 -1.435 0.520 RESID 111 (N): -0.105 0.237 -0.702 -1.544 0.942 0.427 DATA CS_STAT_INFO N RMS: 2.514 ppm Count: 90 Average Difference: 0.519 +/- 2.474 ppm DATA CS_STAT_INFO HA RMS: 0.262 ppm Count: 98 Average Difference: -0.002 +/- 0.263 ppm DATA CS_STAT_INFO C RMS: 1.034 ppm Count: 83 Average Difference: -0.187 +/- 1.023 ppm DATA CS_STAT_INFO CA RMS: 1.278 ppm Count: 96 Average Difference: -0.053 +/- 1.283 ppm DATA CS_STAT_INFO CB RMS: 2.811 ppm Count: 90 Average Difference: -0.445 +/- 2.791 ppm DATA CS_STAT_INFO HN RMS: 0.518 ppm Count: 91 Average Difference: -0.144 +/- 0.500 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 10 (G): C 174.100 174.100 173.613 0.487 RESID 10 (G): CA 45.300 45.300 44.824 0.476 RESID 10 (G): H 8.500 8.500 8.334 0.166 RESID 11 (T): N 113.700 113.700 117.648 -3.948 RESID 11 (T): HA 4.350 4.350 4.459 -0.109 RESID 11 (T): C 174.700 174.700 175.590 -0.890 RESID 11 (T): CA 62.000 62.000 61.662 0.338 RESID 11 (T): CB 69.800 69.800 69.899 -0.099 RESID 11 (T): H 8.100 8.100 8.148 -0.048 RESID 12 (L): N 124.100 124.100 124.193 -0.093 RESID 12 (L): C 177.600 177.600 177.856 -0.256 RESID 12 (L): CA 55.400 55.400 57.129 -1.729 RESID 12 (L): CB 42.000 42.000 41.376 0.624 RESID 12 (L): H 8.380 8.380 8.726 -0.346 RESID 13 (E): N 121.500 121.500 116.524 4.976 RESID 13 (E): HA 4.220 4.220 4.357 -0.137 RESID 13 (E): C 176.300 176.300 176.141 0.159 RESID 13 (E): CA 56.900 56.900 56.406 0.495 RESID 13 (E): CB 29.600 29.600 29.767 -0.167 RESID 13 (E): H 8.440 8.440 7.873 0.567 RESID 14 (A): N 124.300 124.300 123.122 1.178 RESID 14 (A): CA 52.600 52.600 52.744 -0.144 RESID 14 (A): CB 19.000 19.000 16.965 2.035 RESID 14 (A): H 8.280 8.280 8.195 0.085 RESID 15 (Q): N 118.700 118.700 118.809 -0.109 RESID 15 (Q): HA 4.400 4.400 4.200 0.200 RESID 15 (Q): C 176.300 176.300 176.377 -0.077 RESID 15 (Q): CA 55.800 55.800 56.520 -0.720 RESID 15 (Q): CB 29.300 29.300 27.915 1.385 RESID 15 (Q): H 8.360 8.360 8.416 -0.056 RESID 16 (T): N 114.800 114.800 115.188 -0.388 RESID 16 (T): C 174.400 174.400 174.267 0.133 RESID 16 (T): CA 62.000 62.000 60.630 1.370 RESID 16 (T): CB 69.700 69.700 69.347 0.353 RESID 16 (T): H 8.200 8.200 8.158 0.042 RESID 17 (Q): N 122.200 122.200 121.981 0.219 RESID 17 (Q): C 175.900 175.900 176.079 -0.179 RESID 17 (Q): CA 55.500 55.500 56.677 -1.177 RESID 17 (Q): CB 29.600 29.600 28.597 1.003 RESID 17 (Q): H 8.430 8.430 8.128 0.302 RESID 18 (G): N 110.100 110.100 112.250 -2.150 RESID 18 (G): CA 44.500 44.500 44.476 0.024 RESID 18 (G): H 8.360 8.360 8.234 0.126 RESID 19 (P): HA 4.460 4.460 4.542 -0.082 RESID 19 (P): C 177.700 177.700 176.243 1.457 RESID 19 (P): CA 63.600 63.600 62.178 1.422 RESID 19 (P): CB 31.900 31.900 30.116 1.784 RESID 20 (G): N 109.600 109.600 109.428 0.172 RESID 20 (G): C 174.100 174.100 173.344 0.756 RESID 20 (G): CA 45.200 45.200 44.221 0.979 RESID 20 (G): H 8.630 8.630 7.561 1.069 RESID 21 (S): N 115.300 115.300 116.918 -1.618 RESID 21 (S): HA 4.460 4.460 4.422 0.038 RESID 21 (S): C 174.100 174.100 174.423 -0.323 RESID 21 (S): CA 58.300 58.300 57.057 1.243 RESID 21 (S): CB 63.900 63.900 62.634 1.266 RESID 21 (S): H 8.150 8.150 8.402 -0.252 RESID 22 (P): HA 4.440 4.440 4.509 -0.069 RESID 22 (P): C 176.800 176.800 175.832 0.968 RESID 22 (P): CA 63.100 63.100 62.166 0.934 RESID 22 (P): CB 32.100 32.100 30.235 1.865 RESID 23 (E): N 120.900 120.900 120.896 0.004 RESID 23 (E): HA 4.280 4.280 4.142 0.138 RESID 23 (E): C 177.000 177.000 177.539 -0.539 RESID 23 (E): CA 56.600 56.600 57.023 -0.423 RESID 23 (E): CB 30.400 30.400 28.532 1.867 RESID 23 (E): H 8.630 8.630 7.982 0.648 RESID 24 (G): N 109.800 109.800 112.291 -2.491 RESID 24 (G): C 173.600 173.600 173.480 0.120 RESID 24 (G): CA 45.100 45.100 44.910 0.190 RESID 24 (G): H 8.450 8.450 8.706 -0.256 RESID 25 (V): N 120.600 120.600 120.664 -0.064 RESID 25 (V): HA 4.460 4.460 4.506 -0.046 RESID 25 (V): CA 59.700 59.700 59.153 0.547 RESID 25 (V): CB 32.600 32.600 33.929 -1.329 RESID 25 (V): H 7.990 7.990 7.521 0.469 RESID 27 (P): HA 4.520 4.520 4.487 0.033 RESID 27 (P): C 177.200 177.200 176.588 0.612 RESID 27 (P): CA 63.100 63.100 63.211 -0.111 RESID 27 (P): CB 32.000 32.000 32.196 -0.196 RESID 28 (T): N 113.000 113.000 114.685 -1.685 RESID 28 (T): HA 4.270 4.270 4.219 0.051 RESID 28 (T): C 174.400 174.400 173.669 0.731 RESID 28 (T): CA 62.000 62.000 61.007 0.993 RESID 28 (T): CB 69.700 69.700 69.726 -0.026 RESID 28 (T): H 8.160 8.160 7.898 0.262 RESID 29 (D): N 122.100 122.100 119.532 2.568 RESID 29 (D): HA 4.580 4.580 4.225 0.355 RESID 29 (D): CA 54.300 54.300 55.568 -1.268 RESID 29 (D): CB 40.900 40.900 41.105 -0.205 RESID 29 (D): H 8.290 8.290 8.414 -0.124 RESID 30 (R): N 120.300 120.300 120.603 -0.303 RESID 30 (R): HA 4.190 4.190 4.391 -0.201 RESID 30 (R): C 175.600 175.600 175.754 -0.154 RESID 30 (R): CA 56.200 56.200 54.942 1.258 RESID 30 (R): CB 30.800 30.800 27.889 2.911 RESID 30 (R): H 8.070 8.070 8.051 0.019 RESID 31 (F): N 120.500 120.500 127.010 -6.510 RESID 31 (F): CB 38.800 38.800 38.565 0.235 RESID 31 (F): H 8.240 8.240 7.859 0.381 RESID 32 (P): HA 4.440 4.440 4.368 0.072 RESID 32 (P): C 177.200 177.200 175.424 1.776 RESID 32 (P): CA 63.400 63.400 63.239 0.161 RESID 32 (P): CB 31.700 31.700 31.581 0.119 RESID 33 (L): N 121.000 121.000 121.465 -0.465 RESID 33 (L): HA 4.330 4.330 4.470 -0.140 RESID 33 (L): CA 55.600 55.600 54.163 1.438 RESID 33 (L): CB 42.100 42.100 41.329 0.771 RESID 33 (L): H 8.290 8.290 7.632 0.658 RESID 34 (L): N 122.100 122.100 123.669 -1.569 RESID 34 (L): HA 4.310 4.310 4.425 -0.115 RESID 34 (L): C 177.300 177.300 177.149 0.151 RESID 34 (L): CA 55.200 55.200 54.408 0.792 RESID 34 (L): CB 41.900 41.900 42.069 -0.169 RESID 34 (L): H 8.110 8.110 8.527 -0.417 RESID 35 (A): N 123.400 123.400 122.787 0.613 RESID 35 (A): HA 4.280 4.280 4.373 -0.093 RESID 35 (A): C 177.600 177.600 177.912 -0.312 RESID 35 (A): CA 52.700 52.700 52.590 0.110 RESID 35 (A): CB 18.800 18.800 18.210 0.590 RESID 35 (A): H 8.140 8.140 7.759 0.381 RESID 36 (L): N 120.000 120.000 123.670 -3.670 RESID 36 (L): HA 4.260 4.260 4.340 -0.080 RESID 36 (L): CA 55.500 55.500 54.152 1.348 RESID 36 (L): CB 42.000 42.000 41.946 0.054 RESID 36 (L): H 7.990 7.990 8.143 -0.153 RESID 37 (L): N 122.700 122.700 121.512 1.188 RESID 37 (L): HA 4.380 4.380 4.198 0.182 RESID 37 (L): C 177.100 177.100 175.937 1.163 RESID 37 (L): CA 55.000 55.000 55.371 -0.371 RESID 37 (L): CB 42.100 42.100 40.694 1.406 RESID 37 (L): H 8.190 8.190 7.809 0.381 RESID 38 (R): N 121.600 121.600 124.879 -3.279 RESID 38 (R): HA 4.470 4.470 4.583 -0.113 RESID 38 (R): C 176.200 176.200 175.158 1.042 RESID 38 (R): CA 55.100 55.100 53.936 1.164 RESID 38 (R): CB 31.200 31.200 31.630 -0.430 RESID 38 (R): H 8.040 8.040 7.984 0.056 RESID 39 (R): N 123.600 123.600 120.134 3.466 RESID 39 (R): HA 4.370 4.370 4.034 0.336 RESID 39 (R): C 175.500 175.500 174.606 0.894 RESID 39 (R): CA 56.700 56.700 57.138 -0.438 RESID 39 (R): CB 31.200 31.200 28.720 2.480 RESID 39 (R): H 8.840 8.840 8.720 0.121 RESID 40 (T): N 113.900 113.900 111.652 2.248 RESID 40 (T): HA 4.770 4.770 4.528 0.242 RESID 40 (T): C 175.300 175.300 173.136 2.164 RESID 40 (T): CA 59.500 59.500 60.832 -1.332 RESID 40 (T): CB 71.700 71.700 70.987 0.713 RESID 40 (T): H 8.150 8.150 8.022 0.128 RESID 41 (L): N 123.100 123.100 128.522 -5.422 RESID 41 (L): HA 4.470 4.470 4.675 -0.205 RESID 41 (L): C 179.700 179.700 176.070 3.630 RESID 41 (L): CA 54.900 54.900 54.023 0.877 RESID 41 (L): CB 43.000 43.000 41.660 1.341 RESID 41 (L): H 9.480 9.480 8.883 0.597 RESID 42 (T): N 115.100 115.100 117.221 -2.121 RESID 42 (T): HA 4.580 4.580 4.309 0.271 RESID 42 (T): C 175.400 175.400 175.818 -0.418 RESID 42 (T): CA 60.900 60.900 61.058 -0.158 RESID 42 (T): CB 70.600 70.600 70.710 -0.110 RESID 42 (T): H 8.790 8.790 8.063 0.727 RESID 43 (E): N 121.400 121.400 122.559 -1.159 RESID 43 (E): HA 4.020 4.020 3.936 0.084 RESID 43 (E): C 179.100 179.100 178.687 0.413 RESID 43 (E): CA 59.700 59.700 61.058 -1.358 RESID 43 (E): CB 28.900 28.900 29.186 -0.286 RESID 43 (E): H 9.020 9.020 9.012 0.008 RESID 44 (E): N 118.300 118.300 118.641 -0.341 RESID 44 (E): HA 4.020 4.020 4.000 0.020 RESID 44 (E): C 179.700 179.700 178.949 0.751 RESID 44 (E): CA 60.200 60.200 59.449 0.751 RESID 44 (E): CB 29.000 29.000 29.084 -0.084 RESID 44 (E): H 8.810 8.810 8.712 0.098 RESID 45 (Q): N 119.300 119.300 118.087 1.213 RESID 45 (Q): HA 4.220 4.220 4.138 0.082 RESID 45 (Q): C 178.500 178.500 178.789 -0.289 RESID 45 (Q): CA 58.300 58.300 58.348 -0.048 RESID 45 (Q): CB 29.200 29.200 28.399 0.801 RESID 45 (Q): H 7.800 7.800 7.659 0.141 RESID 46 (V): N 121.000 121.000 121.441 -0.441 RESID 46 (V): HA 3.400 3.400 3.576 -0.176 RESID 46 (V): C 177.500 177.500 178.291 -0.791 RESID 46 (V): CA 67.600 67.600 66.776 0.824 RESID 46 (V): CB 31.300 31.300 31.410 -0.110 RESID 46 (V): H 8.420 8.420 8.582 -0.162 RESID 47 (Q): N 115.900 115.900 117.628 -1.728 RESID 47 (Q): HA 3.890 3.890 3.993 -0.103 RESID 47 (Q): C 178.500 178.500 178.484 0.016 RESID 47 (Q): CA 58.800 58.800 58.581 0.219 RESID 47 (Q): CB 27.700 27.700 28.002 -0.302 RESID 47 (Q): H 7.470 7.470 8.584 -1.114 RESID 48 (E): N 121.400 121.400 120.920 0.480 RESID 48 (E): HA 4.120 4.120 4.091 0.029 RESID 48 (E): C 178.500 178.500 179.046 -0.546 RESID 48 (E): CA 59.300 59.300 59.629 -0.329 RESID 48 (E): CB 29.800 29.800 29.413 0.387 RESID 48 (E): H 7.940 7.940 8.100 -0.160 RESID 49 (V): N 120.300 120.300 119.995 0.305 RESID 49 (V): HA 3.590 3.590 3.761 -0.171 RESID 49 (V): CA 67.200 67.200 66.450 0.750 RESID 49 (V): CB 31.500 31.500 31.378 0.122 RESID 49 (V): H 8.580 8.580 8.136 0.444 RESID 50 (V): N 118.700 118.700 119.437 -0.737 RESID 50 (V): HA 3.220 3.220 3.569 -0.349 RESID 50 (V): C 178.600 178.600 177.873 0.727 RESID 50 (V): CA 67.500 67.500 66.580 0.920 RESID 50 (V): CB 31.400 31.400 30.974 0.426 RESID 50 (V): H 8.350 8.350 8.219 0.131 RESID 51 (A): N 123.200 123.200 122.573 0.627 RESID 51 (A): HA 3.830 3.830 4.104 -0.274 RESID 51 (A): C 180.100 180.100 178.876 1.224 RESID 51 (A): CA 55.300 55.300 54.804 0.496 RESID 51 (A): CB 17.700 17.700 18.503 -0.803 RESID 51 (A): H 8.320 8.320 8.113 0.207 RESID 52 (K): N 117.200 117.200 118.914 -1.714 RESID 52 (K): HA 4.120 4.120 4.502 -0.382 RESID 52 (K): C 180.200 180.200 179.045 1.155 RESID 52 (K): CA 59.200 59.200 58.447 0.753 RESID 52 (K): CB 32.700 32.700 33.041 -0.341 RESID 52 (K): H 8.170 8.170 7.935 0.235 RESID 53 (L): N 118.600 118.600 119.228 -0.628 RESID 53 (L): HA 3.390 3.390 3.878 -0.488 RESID 53 (L): C 176.300 176.300 177.705 -1.405 RESID 53 (L): CA 56.300 56.300 56.405 -0.105 RESID 53 (L): CB 44.300 44.300 41.993 2.307 RESID 53 (L): H 8.170 8.170 7.984 0.186 RESID 54 (T): N 103.000 103.000 112.526 -9.526 RESID 54 (T): HA 3.490 3.490 4.189 -0.699 RESID 54 (T): C 173.600 173.600 174.636 -1.036 RESID 54 (T): CA 60.800 60.800 63.797 -2.997 RESID 54 (T): CB 69.700 69.700 68.903 0.797 RESID 54 (T): H 6.990 6.990 7.546 -0.556 RESID 55 (D): N 126.400 126.400 122.675 3.725 RESID 55 (D): HA 4.630 4.630 5.166 -0.536 RESID 55 (D): CA 52.600 52.600 51.778 0.822 RESID 55 (D): CB 42.200 42.200 41.522 0.678 RESID 55 (D): H 6.900 6.900 7.559 -0.659 RESID 56 (P): HA 4.340 4.340 4.250 0.090 RESID 56 (P): C 178.500 178.500 178.279 0.221 RESID 56 (P): CA 65.100 65.100 65.072 0.028 RESID 56 (P): CB 32.100 32.100 32.091 0.009 RESID 57 (E): N 115.700 115.700 117.796 -2.096 RESID 57 (E): C 176.300 176.300 178.386 -2.086 RESID 57 (E): CA 59.600 59.600 59.606 -0.006 RESID 57 (E): CB 29.400 29.400 29.058 0.342 RESID 57 (E): H 8.640 8.640 8.722 -0.082 RESID 58 (S): N 115.000 115.000 114.873 0.127 RESID 58 (S): HA 4.260 4.260 4.250 0.010 RESID 58 (S): C 177.400 177.400 176.632 0.768 RESID 58 (S): CA 62.900 62.900 61.455 1.446 RESID 58 (S): CB 69.300 69.300 63.214 6.086 RESID 58 (S): H 8.180 8.180 7.639 0.541 RESID 60 (A): N 123.000 123.000 122.868 0.132 RESID 60 (A): HA 4.630 4.630 4.071 0.559 RESID 60 (A): C 180.600 180.600 179.685 0.915 RESID 60 (A): CA 53.600 53.600 55.140 -1.540 RESID 60 (A): CB 19.200 19.200 18.476 0.724 RESID 60 (A): H 8.020 8.020 8.309 -0.289 RESID 61 (Q): N 114.000 114.000 117.432 -3.432 RESID 61 (Q): HA 4.020 4.020 4.190 -0.170 RESID 61 (Q): C 176.900 176.900 177.917 -1.017 RESID 61 (Q): CA 54.900 54.900 57.775 -2.875 RESID 61 (Q): CB 28.500 28.500 29.039 -0.539 RESID 61 (Q): H 7.500 7.500 7.861 -0.361 RESID 62 (I): N 123.900 123.900 117.404 6.496 RESID 62 (I): HA 3.780 3.780 4.014 -0.234 RESID 62 (I): C 176.800 176.800 177.462 -0.662 RESID 62 (I): CA 65.900 65.900 63.458 2.442 RESID 62 (I): CB 37.700 37.700 38.277 -0.577 RESID 62 (I): H 7.240 7.240 8.076 -0.836 RESID 63 (D): N 114.100 114.100 117.917 -3.817 RESID 63 (D): HA 4.810 4.810 4.771 0.039 RESID 63 (D): C 177.500 177.500 177.262 0.238 RESID 63 (D): CA 51.700 51.700 53.327 -1.627 RESID 63 (D): CB 40.300 40.300 42.895 -2.595 RESID 63 (D): H 7.860 7.860 7.749 0.111 RESID 64 (G): N 104.800 104.800 107.822 -3.022 RESID 64 (G): C 173.400 173.400 173.626 -0.226 RESID 64 (G): CA 45.900 45.900 45.901 -0.001 RESID 64 (G): H 7.860 7.860 8.106 -0.246 RESID 65 (V): N 117.700 117.700 117.496 0.204 RESID 65 (V): HA 4.500 4.500 4.302 0.198 RESID 65 (V): C 173.300 173.300 174.167 -0.867 RESID 65 (V): CA 60.100 60.100 61.014 -0.914 RESID 65 (V): CB 36.100 36.100 34.798 1.302 RESID 65 (V): H 7.550 7.550 7.398 0.152 RESID 66 (V): N 129.500 129.500 128.413 1.087 RESID 66 (V): HA 4.730 4.730 4.431 0.299 RESID 66 (V): C 174.300 174.300 175.083 -0.783 RESID 66 (V): CA 61.500 61.500 61.777 -0.277 RESID 66 (V): CB 31.800 31.800 32.787 -0.987 RESID 66 (V): H 8.540 8.540 8.531 0.009 RESID 67 (S): N 123.500 123.500 121.901 1.599 RESID 67 (S): HA 5.510 5.510 4.764 0.746 RESID 67 (S): CA 55.700 55.700 56.713 -1.013 RESID 67 (S): CB 66.100 66.100 66.169 -0.069 RESID 67 (S): H 9.370 9.370 8.112 1.258 RESID 68 (K): C 177.100 177.100 177.635 -0.535 RESID 69 (D): N 114.800 114.800 117.116 -2.316 RESID 69 (D): HA 4.450 4.450 4.618 -0.168 RESID 69 (D): C 178.800 178.800 177.802 0.998 RESID 69 (D): CA 56.900 56.900 56.223 0.677 RESID 69 (D): CB 40.400 40.400 39.885 0.515 RESID 69 (D): H 8.420 8.420 8.464 -0.044 RESID 70 (E): N 120.300 120.300 119.863 0.437 RESID 70 (E): HA 4.150 4.150 4.080 0.070 RESID 70 (E): C 178.000 178.000 178.759 -0.759 RESID 70 (E): CA 59.200 59.200 59.304 -0.104 RESID 70 (E): CB 28.600 28.600 29.076 -0.476 RESID 70 (E): H 7.600 7.600 8.334 -0.734 RESID 71 (I): N 119.100 119.100 120.459 -1.359 RESID 71 (I): HA 3.430 3.430 3.569 -0.139 RESID 71 (I): C 177.300 177.300 178.051 -0.751 RESID 71 (I): CA 67.300 67.300 65.127 2.173 RESID 71 (I): CB 37.800 37.800 37.687 0.113 RESID 71 (I): H 8.050 8.050 7.397 0.653 RESID 72 (E): N 116.200 116.200 119.415 -3.215 RESID 72 (E): HA 3.650 3.650 3.891 -0.241 RESID 72 (E): C 178.000 178.000 179.019 -1.019 RESID 72 (E): CA 61.000 61.000 59.810 1.190 RESID 72 (E): CB 30.200 30.200 29.255 0.945 RESID 72 (E): H 8.460 8.460 7.992 0.468 RESID 73 (K): N 118.600 118.600 117.867 0.733 RESID 73 (K): C 179.000 179.000 179.141 -0.141 RESID 73 (K): CA 59.400 59.400 58.960 0.440 RESID 73 (K): CB 32.600 32.600 32.093 0.507 RESID 73 (K): H 8.020 8.020 7.506 0.514 RESID 74 (F): N 118.500 118.500 119.620 -1.120 RESID 74 (F): HA 4.320 4.320 4.297 0.023 RESID 74 (F): C 179.400 179.400 177.442 1.958 RESID 74 (F): CA 61.300 61.300 61.561 -0.261 RESID 74 (F): CB 38.300 38.300 38.986 -0.686 RESID 74 (F): H 8.870 8.870 8.242 0.628 RESID 75 (I): N 119.000 119.000 119.325 -0.325 RESID 75 (I): HA 3.770 3.770 3.614 0.156 RESID 75 (I): C 177.900 177.900 178.024 -0.124 RESID 75 (I): CA 66.800 66.800 65.007 1.794 RESID 75 (I): CB 38.500 38.500 37.886 0.614 RESID 75 (I): H 8.570 8.570 8.245 0.325 RESID 76 (A): N 122.200 122.200 121.153 1.047 RESID 76 (A): HA 4.570 4.570 3.970 0.600 RESID 76 (A): C 181.000 181.000 179.343 1.657 RESID 76 (A): CA 54.600 54.600 54.968 -0.367 RESID 76 (A): CB 18.400 18.400 17.774 0.626 RESID 76 (A): H 8.230 8.230 8.232 -0.002 RESID 77 (D): N 117.200 117.200 118.725 -1.525 RESID 77 (D): HA 4.440 4.440 4.402 0.038 RESID 77 (D): C 177.200 177.200 177.286 -0.086 RESID 77 (D): CA 56.700 56.700 56.445 0.255 RESID 77 (D): CB 41.100 41.100 41.140 -0.040 RESID 77 (D): H 7.900 7.900 7.746 0.154 RESID 78 (V): N 118.100 118.100 117.992 0.108 RESID 78 (V): HA 3.970 3.970 4.095 -0.125 RESID 78 (V): C 177.800 177.800 175.014 2.786 RESID 78 (V): CA 64.800 64.800 62.410 2.390 RESID 78 (V): CB 32.700 32.700 30.477 2.223 RESID 78 (V): H 7.730 7.730 7.574 0.156 RESID 79 (T): N 109.800 109.800 110.652 -0.852 RESID 79 (T): HA 4.100 4.100 3.962 0.138 RESID 79 (T): C 175.700 175.700 174.489 1.211 RESID 79 (T): CA 69.400 69.400 63.431 5.969 RESID 79 (T): CB 63.100 63.100 68.243 -5.143 RESID 79 (T): H 8.830 8.830 7.303 1.527 RESID 80 (K): N 115.700 115.700 119.218 -3.518 RESID 80 (K): HA 4.010 4.010 4.130 -0.120 RESID 80 (K): CA 55.700 55.700 56.646 -0.946 RESID 80 (K): CB 28.400 28.400 32.712 -4.312 RESID 80 (K): H 8.440 8.440 7.854 0.586 RESID 81 (D): N 119.600 119.600 117.755 1.845 RESID 81 (D): HA 4.850 4.850 4.234 0.616 RESID 81 (D): C 174.400 174.400 175.491 -1.091 RESID 81 (D): CA 51.200 51.200 57.002 -5.802 RESID 81 (D): CB 44.400 44.400 39.930 4.470 RESID 81 (D): H 8.140 8.140 7.922 0.218 RESID 82 (E): N 120.500 120.500 121.519 -1.019 RESID 82 (E): HA 4.450 4.450 4.657 -0.207 RESID 82 (E): CA 54.200 54.200 53.709 0.492 RESID 82 (E): CB 29.900 29.900 30.287 -0.387 RESID 82 (E): H 8.810 8.810 8.380 0.430 RESID 83 (P): HA 4.650 4.650 4.764 -0.114 RESID 83 (P): C 176.900 176.900 176.253 0.647 RESID 83 (P): CA 62.400 62.400 62.337 0.062 RESID 83 (P): CB 32.600 32.600 31.340 1.260 RESID 84 (T): N 115.300 115.300 118.043 -2.743 RESID 84 (T): HA 4.590 4.590 4.403 0.187 RESID 84 (T): C 175.000 175.000 175.607 -0.607 RESID 84 (T): CA 59.800 59.800 59.738 0.062 RESID 84 (T): CB 71.700 71.700 71.073 0.627 RESID 84 (T): H 9.550 9.550 8.657 0.893 RESID 85 (A): N 124.400 124.400 125.812 -1.412 RESID 85 (A): HA 4.060 4.060 4.074 -0.014 RESID 85 (A): C 180.900 180.900 179.521 1.379 RESID 85 (A): CA 55.300 55.300 55.536 -0.236 RESID 85 (A): CB 18.000 18.000 18.510 -0.510 RESID 85 (A): H 8.970 8.970 8.809 0.161 RESID 86 (Q): N 116.500 116.500 118.288 -1.788 RESID 86 (Q): HA 4.120 4.120 3.989 0.131 RESID 86 (Q): CA 58.900 58.900 59.526 -0.626 RESID 86 (Q): CB 28.100 28.100 28.282 -0.182 RESID 86 (Q): H 8.680 8.680 8.124 0.556 RESID 87 (D): N 122.300 122.300 120.122 2.178 RESID 87 (D): HA 4.600 4.600 4.391 0.209 RESID 87 (D): C 178.200 178.200 178.908 -0.708 RESID 87 (D): CA 57.800 57.800 57.592 0.208 RESID 87 (D): CB 39.700 39.700 40.506 -0.806 RESID 87 (D): H 7.820 7.820 7.584 0.236 RESID 88 (I): N 120.900 120.900 120.088 0.812 RESID 88 (I): HA 3.480 3.480 3.659 -0.179 RESID 88 (I): C 177.800 177.800 178.186 -0.386 RESID 88 (I): CA 65.800 65.800 65.475 0.325 RESID 88 (I): CB 38.300 38.300 37.828 0.471 RESID 88 (I): H 8.160 8.160 8.270 -0.110 RESID 89 (S): N 113.200 113.200 115.662 -2.462 RESID 89 (S): HA 4.240 4.240 4.113 0.127 RESID 89 (S): C 177.200 177.200 177.145 0.055 RESID 89 (S): CA 61.700 61.700 62.128 -0.428 RESID 89 (S): CB 62.700 62.700 62.936 -0.236 RESID 89 (S): H 7.970 7.970 8.368 -0.398 RESID 90 (R): N 123.100 123.100 122.272 0.828 RESID 90 (R): HA 4.110 4.110 4.058 0.052 RESID 90 (R): CA 59.900 59.900 59.411 0.489 RESID 90 (R): CB 31.700 31.700 30.263 1.437 RESID 90 (R): H 8.450 8.450 8.098 0.352 RESID 91 (V): N 119.200 119.200 119.771 -0.571 RESID 91 (V): HA 3.430 3.430 3.696 -0.266 RESID 91 (V): C 177.300 177.300 178.111 -0.811 RESID 91 (V): CA 66.800 66.800 66.091 0.709 RESID 91 (V): CB 31.700 31.700 30.977 0.723 RESID 91 (V): H 8.140 8.140 8.446 -0.306 RESID 92 (A): N 121.100 121.100 121.226 -0.126 RESID 92 (A): HA 3.960 3.960 3.995 -0.035 RESID 92 (A): C 179.200 179.200 180.037 -0.837 RESID 92 (A): CA 55.900 55.900 55.512 0.388 RESID 92 (A): CB 18.400 18.400 18.329 0.070 RESID 92 (A): H 9.020 9.020 8.581 0.439 RESID 93 (S): N 112.100 112.100 114.196 -2.096 RESID 93 (S): HA 4.240 4.240 4.209 0.031 RESID 93 (S): C 177.300 177.300 176.991 0.309 RESID 93 (S): CA 62.000 62.000 61.604 0.396 RESID 93 (S): CB 62.700 62.700 62.883 -0.183 RESID 93 (S): H 8.730 8.730 8.114 0.616 RESID 94 (R): N 122.500 122.500 122.826 -0.326 RESID 94 (R): HA 4.260 4.260 4.112 0.148 RESID 94 (R): C 179.900 179.900 178.954 0.946 RESID 94 (R): CA 57.800 57.800 58.187 -0.387 RESID 94 (R): CB 29.200 29.200 29.575 -0.375 RESID 94 (R): H 7.520 7.520 8.099 -0.579 RESID 95 (L): N 121.500 121.500 117.026 4.474 RESID 95 (L): HA 4.240 4.240 4.288 -0.048 RESID 95 (L): C 179.000 179.000 178.917 0.083 RESID 95 (L): CA 58.100 58.100 57.692 0.408 RESID 95 (L): CB 41.800 41.800 40.944 0.856 RESID 95 (L): H 8.350 8.350 8.093 0.257 RESID 96 (A): N 121.900 121.900 121.712 0.188 RESID 96 (A): HA 4.320 4.320 4.076 0.244 RESID 96 (A): C 182.200 182.200 179.447 2.753 RESID 96 (A): CA 55.100 55.100 54.442 0.658 RESID 96 (A): CB 18.000 18.000 18.505 -0.505 RESID 96 (A): H 8.740 8.740 8.133 0.607 RESID 97 (A): N 121.400 121.400 120.083 1.317 RESID 97 (A): HA 4.230 4.230 4.295 -0.065 RESID 97 (A): C 179.200 179.200 178.724 0.476 RESID 97 (A): CA 54.600 54.600 53.285 1.315 RESID 97 (A): CB 18.000 18.000 18.700 -0.700 RESID 97 (A): H 8.190 8.190 7.902 0.288 RESID 98 (G): N 103.500 103.500 106.567 -3.067 RESID 98 (G): C 173.700 173.700 174.958 -1.258 RESID 98 (G): CA 44.800 44.800 44.506 0.294 RESID 98 (G): H 7.710 7.710 7.609 0.101 RESID 99 (G): N 107.600 107.600 107.828 -0.228 RESID 99 (G): CA 45.200 45.200 44.737 0.463 RESID 99 (G): H 7.710 7.710 7.231 0.479 RESID 100 (W): N 123.600 123.600 123.044 0.556 RESID 100 (W): CB 52.300 52.300 29.430 22.870 RESID 100 (W): H 7.820 7.820 8.475 -0.655 RESID 101 (P): HA 3.930 3.930 4.619 -0.689 RESID 101 (P): C 175.600 175.600 175.421 0.179 RESID 101 (P): CA 62.600 62.600 63.060 -0.460 RESID 101 (P): CB 34.200 34.200 32.696 1.504 RESID 102 (L): N 122.800 122.800 121.551 1.249 RESID 102 (L): H 8.470 8.470 7.340 1.130 RESID 103 (A): HA 4.660 4.660 4.320 0.340 RESID 103 (A): C 177.100 177.100 177.217 -0.117 RESID 103 (A): CA 51.500 51.500 51.698 -0.198 RESID 103 (A): CB 21.700 21.700 18.128 3.572 RESID 104 (G): N 108.500 108.500 110.551 -2.051 RESID 104 (G): C 173.900 173.900 174.121 -0.221 RESID 104 (G): CA 45.900 45.900 45.058 0.842 RESID 104 (G): H 8.700 8.700 7.311 1.389 RESID 105 (V): N 116.700 116.700 120.526 -3.826 RESID 105 (V): HA 4.220 4.220 4.281 -0.061 RESID 105 (V): C 174.700 174.700 175.266 -0.566 RESID 105 (V): CA 61.000 61.000 60.985 0.015 RESID 105 (V): CB 33.100 33.100 32.452 0.648 RESID 105 (V): H 7.660 7.660 7.852 -0.192 RESID 106 (D): N 125.100 125.100 124.183 0.917 RESID 106 (D): HA 4.670 4.670 4.600 0.070 RESID 106 (D): C 176.500 176.500 177.187 -0.687 RESID 106 (D): CA 54.000 54.000 55.221 -1.220 RESID 106 (D): CB 41.300 41.300 40.614 0.686 RESID 106 (D): H 8.600 8.600 8.405 0.195 RESID 107 (S): N 117.400 117.400 120.360 -2.960 RESID 107 (S): HA 4.320 4.320 4.175 0.145 RESID 107 (S): C 175.400 175.400 176.463 -1.063 RESID 107 (S): CA 59.500 59.500 61.495 -1.994 RESID 107 (S): CB 63.200 63.200 62.852 0.348 RESID 107 (S): H 8.560 8.560 8.575 -0.015 RESID 108 (T): N 115.100 115.100 112.406 2.694 RESID 108 (T): HA 4.260 4.260 4.173 0.087 RESID 108 (T): C 174.800 174.800 174.859 -0.059 RESID 108 (T): CA 63.000 63.000 64.411 -1.411 RESID 108 (T): CB 69.300 69.300 68.620 0.680 RESID 108 (T): H 8.230 8.230 8.127 0.103 RESID 109 (A): N 125.000 125.000 122.448 2.552 RESID 109 (A): HA 4.360 4.360 4.550 -0.190 RESID 109 (A): C 177.500 177.500 176.747 0.753 RESID 109 (A): CA 52.500 52.500 51.600 0.900 RESID 109 (A): CB 19.100 19.100 19.679 -0.579 RESID 109 (A): H 8.020 8.020 7.679 0.341 RESID 110 (L): N 119.400 119.400 120.175 -0.775 RESID 110 (L): HA 4.350 4.350 4.489 -0.139 RESID 110 (L): C 176.800 176.800 174.904 1.896 RESID 110 (L): CA 55.000 55.000 54.328 0.672 RESID 110 (L): CB 42.000 42.000 41.546 0.454 RESID 110 (L): H 7.880 7.880 7.405 0.475 RESID 111 (N): N 118.700 118.700 114.227 4.473 RESID 111 (N): HA 4.730 4.730 4.802 -0.072 RESID 111 (N): C 173.600 173.600 173.955 -0.355 RESID 111 (N): CA 52.900 52.900 52.234 0.666 RESID 111 (N): CB 39.000 39.000 39.444 -0.444 RESID 111 (N): H 8.230 8.230 8.105 0.125 N HA C CA CB H RESID 11 (T): -3.948 -0.109 -0.890 0.338 -0.099 -0.048 RESID 12 (L): -0.093 ----- -0.256 -1.729 0.624 -0.346 RESID 13 (E): 4.976 -0.137 0.159 0.495 -0.167 0.567 RESID 14 (A): 1.178 ----- ----- -0.144 2.035 0.085 RESID 15 (Q): -0.109 0.200 -0.077 -0.720 1.385 -0.056 RESID 16 (T): -0.388 ----- 0.133 1.370 0.353 0.042 RESID 17 (Q): 0.219 ----- -0.179 -1.177 1.003 0.302 RESID 18 (G): -2.150 ----- ----- 0.024 ----- 0.126 RESID 19 (P): ----- -0.082 1.457 1.422 1.784 ----- RESID 20 (G): 0.172 ----- 0.756 0.979 ----- 1.069 RESID 21 (S): -1.618 0.038 -0.323 1.243 1.266 -0.252 RESID 22 (P): ----- -0.069 0.968 0.934 1.865 ----- RESID 23 (E): 0.004 0.138 -0.539 -0.423 1.867 0.648 RESID 24 (G): -2.491 ----- 0.120 0.190 ----- -0.256 RESID 25 (V): -0.064 -0.046 ----- 0.547 -1.329 0.469 RESID 27 (P): ----- 0.033 0.612 -0.111 -0.196 ----- RESID 28 (T): -1.685 0.051 0.731 0.993 -0.026 0.262 RESID 29 (D): 2.568 0.355 ----- -1.268 -0.205 -0.124 RESID 30 (R): -0.303 -0.201 -0.154 1.258 2.911 0.019 RESID 31 (F): -6.510 ----- ----- ----- 0.235 0.381 RESID 32 (P): ----- 0.072 1.776 0.161 0.119 ----- RESID 33 (L): -0.465 -0.140 ----- 1.438 0.771 0.658 RESID 34 (L): -1.569 -0.115 0.151 0.792 -0.169 -0.417 RESID 35 (A): 0.613 -0.093 -0.312 0.110 0.590 0.381 RESID 36 (L): -3.670 -0.080 ----- 1.348 0.054 -0.153 RESID 37 (L): 1.188 0.182 1.163 -0.371 1.406 0.381 RESID 38 (R): -3.279 -0.113 1.042 1.164 -0.430 0.056 RESID 39 (R): 3.466 0.336 0.894 -0.438 2.480 0.121 RESID 40 (T): 2.248 0.242 2.164 -1.332 0.713 0.128 RESID 41 (L): -5.422 -0.205 3.630 0.877 1.341 0.597 RESID 42 (T): -2.121 0.271 -0.418 -0.158 -0.110 0.727 RESID 43 (E): -1.159 0.084 0.413 -1.358 -0.286 0.008 RESID 44 (E): -0.341 0.020 0.751 0.751 -0.084 0.098 RESID 45 (Q): 1.213 0.082 -0.289 -0.048 0.801 0.141 RESID 46 (V): -0.441 -0.176 -0.791 0.824 -0.110 -0.162 RESID 47 (Q): -1.728 -0.103 0.016 0.219 -0.302 -1.114 RESID 48 (E): 0.480 0.029 -0.546 -0.329 0.387 -0.160 RESID 49 (V): 0.305 -0.171 ----- 0.750 0.122 0.444 RESID 50 (V): -0.737 -0.349 0.727 0.920 0.426 0.131 RESID 51 (A): 0.627 -0.274 1.224 0.496 -0.803 0.207 RESID 52 (K): -1.714 -0.382 1.155 0.753 -0.341 0.235 RESID 53 (L): -0.628 -0.488 -1.405 -0.105 2.307 0.186 RESID 54 (T): -9.526 -0.699 -1.036 -2.997 0.797 -0.556 RESID 55 (D): 3.725 -0.536 ----- 0.822 0.678 -0.659 RESID 56 (P): ----- 0.090 0.221 0.028 0.009 ----- RESID 57 (E): -2.096 ----- -2.086 -0.006 0.342 -0.082 RESID 58 (S): 0.127 0.010 0.768 1.446 6.086 0.541 RESID 60 (A): 0.132 0.559 0.915 -1.540 0.724 -0.289 RESID 61 (Q): -3.432 -0.170 -1.017 -2.875 -0.539 -0.361 RESID 62 (I): 6.496 -0.234 -0.662 2.442 -0.577 -0.836 RESID 63 (D): -3.817 0.039 0.238 -1.627 -2.595 0.111 RESID 64 (G): -3.022 ----- -0.226 -0.001 ----- -0.246 RESID 65 (V): 0.204 0.198 -0.867 -0.914 1.302 0.152 RESID 66 (V): 1.087 0.299 -0.783 -0.277 -0.987 0.009 RESID 67 (S): 1.599 0.746 ----- -1.013 -0.069 1.258 RESID 68 (K): ----- ----- -0.535 ----- ----- ----- RESID 69 (D): -2.316 -0.168 0.998 0.677 0.515 -0.044 RESID 70 (E): 0.437 0.070 -0.759 -0.104 -0.476 -0.734 RESID 71 (I): -1.359 -0.139 -0.751 2.173 0.113 0.653 RESID 72 (E): -3.215 -0.241 -1.019 1.190 0.945 0.468 RESID 73 (K): 0.733 ----- -0.141 0.440 0.507 0.514 RESID 74 (F): -1.120 0.023 1.958 -0.261 -0.686 0.628 RESID 75 (I): -0.325 0.156 -0.124 1.794 0.614 0.325 RESID 76 (A): 1.047 0.600 1.657 -0.367 0.626 -0.002 RESID 77 (D): -1.525 0.038 -0.086 0.255 -0.040 0.154 RESID 78 (V): 0.108 -0.125 2.786 2.390 2.223 0.156 RESID 79 (T): -0.852 0.138 1.211 5.969 -5.143 1.527 RESID 80 (K): -3.518 -0.120 ----- -0.946 -4.312 0.586 RESID 81 (D): 1.845 0.616 -1.091 -5.802 4.470 0.218 RESID 82 (E): -1.019 -0.207 ----- 0.492 -0.387 0.430 RESID 83 (P): ----- -0.114 0.647 0.062 1.260 ----- RESID 84 (T): -2.743 0.187 -0.607 0.062 0.627 0.893 RESID 85 (A): -1.412 -0.014 1.379 -0.236 -0.510 0.161 RESID 86 (Q): -1.788 0.131 ----- -0.626 -0.182 0.556 RESID 87 (D): 2.178 0.209 -0.708 0.208 -0.806 0.236 RESID 88 (I): 0.812 -0.179 -0.386 0.325 0.471 -0.110 RESID 89 (S): -2.462 0.127 0.055 -0.428 -0.236 -0.398 RESID 90 (R): 0.828 0.052 ----- 0.489 1.437 0.352 RESID 91 (V): -0.571 -0.266 -0.811 0.709 0.723 -0.306 RESID 92 (A): -0.126 -0.035 -0.837 0.388 0.070 0.439 RESID 93 (S): -2.096 0.031 0.309 0.396 -0.183 0.616 RESID 94 (R): -0.326 0.148 0.946 -0.387 -0.375 -0.579 RESID 95 (L): 4.474 -0.048 0.083 0.408 0.856 0.257 RESID 96 (A): 0.188 0.244 2.753 0.658 -0.505 0.607 RESID 97 (A): 1.317 -0.065 0.476 1.315 -0.700 0.288 RESID 98 (G): -3.067 ----- -1.258 0.294 ----- 0.101 RESID 99 (G): -0.228 ----- ----- 0.463 ----- 0.479 RESID 100 (W): 0.556 ----- ----- ----- 22.870 -0.655 RESID 101 (P): ----- -0.689 0.179 -0.460 1.504 ----- RESID 102 (L): 1.249 ----- ----- ----- ----- 1.130 RESID 103 (A): ----- 0.340 -0.117 -0.198 3.572 ----- RESID 104 (G): -2.051 ----- -0.221 0.842 ----- 1.389 RESID 105 (V): -3.826 -0.061 -0.566 0.015 0.648 -0.192 RESID 106 (D): 0.917 0.070 -0.687 -1.220 0.686 0.195 RESID 107 (S): -2.960 0.145 -1.063 -1.994 0.348 -0.015 RESID 108 (T): 2.694 0.087 -0.059 -1.411 0.680 0.103 RESID 109 (A): 2.552 -0.190 0.753 0.900 -0.579 0.341 RESID 110 (L): -0.775 -0.139 1.896 0.672 0.454 0.475 RESID 111 (N): 4.473 -0.072 -0.355 0.666 -0.444 0.125 DATA CS_STAT_INFO N RMS: 2.482 ppm Count: 90 Average Difference: 0.502 +/- 2.444 ppm DATA CS_STAT_INFO HA RMS: 0.253 ppm Count: 98 Average Difference: -0.020 +/- 0.254 ppm DATA CS_STAT_INFO C RMS: 1.038 ppm Count: 83 Average Difference: -0.189 +/- 1.027 ppm DATA CS_STAT_INFO CA RMS: 1.314 ppm Count: 96 Average Difference: -0.151 +/- 1.313 ppm DATA CS_STAT_INFO CB RMS: 2.825 ppm Count: 90 Average Difference: -0.645 +/- 2.766 ppm DATA CS_STAT_INFO HN RMS: 0.493 ppm Count: 91 Average Difference: -0.175 +/- 0.463 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 10 (G): C 174.100 174.100 173.975 0.125 RESID 10 (G): CA 45.300 45.300 45.306 -0.006 RESID 10 (G): H 8.500 8.500 8.913 -0.413 RESID 11 (T): N 113.700 113.700 113.289 0.411 RESID 11 (T): HA 4.350 4.350 4.249 0.101 RESID 11 (T): C 174.700 174.700 175.064 -0.364 RESID 11 (T): CA 62.000 62.000 61.886 0.114 RESID 11 (T): CB 69.800 69.800 69.543 0.257 RESID 11 (T): H 8.100 8.100 7.709 0.391 RESID 12 (L): N 124.100 124.100 124.590 -0.490 RESID 12 (L): C 177.600 177.600 177.473 0.127 RESID 12 (L): CA 55.400 55.400 54.738 0.662 RESID 12 (L): CB 42.000 42.000 42.460 -0.460 RESID 12 (L): H 8.380 8.380 8.302 0.078 RESID 13 (E): N 121.500 121.500 119.880 1.620 RESID 13 (E): HA 4.220 4.220 4.598 -0.378 RESID 13 (E): C 176.300 176.300 175.322 0.978 RESID 13 (E): CA 56.900 56.900 55.687 1.213 RESID 13 (E): CB 29.600 29.600 31.216 -1.616 RESID 13 (E): H 8.440 8.440 8.444 -0.004 RESID 14 (A): N 124.300 124.300 126.308 -2.008 RESID 14 (A): CA 52.600 52.600 51.274 1.326 RESID 14 (A): CB 19.000 19.000 20.230 -1.230 RESID 14 (A): H 8.280 8.280 8.229 0.051 RESID 15 (Q): N 118.700 118.700 123.016 -4.316 RESID 15 (Q): HA 4.400 4.400 4.358 0.042 RESID 15 (Q): C 176.300 176.300 176.375 -0.075 RESID 15 (Q): CA 55.800 55.800 55.531 0.269 RESID 15 (Q): CB 29.300 29.300 28.835 0.465 RESID 15 (Q): H 8.360 8.360 8.506 -0.146 RESID 16 (T): N 114.800 114.800 114.940 -0.140 RESID 16 (T): C 174.400 174.400 175.035 -0.635 RESID 16 (T): CA 62.000 62.000 62.083 -0.083 RESID 16 (T): CB 69.700 69.700 68.863 0.837 RESID 16 (T): H 8.200 8.200 8.605 -0.405 RESID 17 (Q): N 122.200 122.200 119.161 3.039 RESID 17 (Q): C 175.900 175.900 175.398 0.502 RESID 17 (Q): CA 55.500 55.500 55.520 -0.020 RESID 17 (Q): CB 29.600 29.600 28.415 1.185 RESID 17 (Q): H 8.430 8.430 8.110 0.320 RESID 18 (G): N 110.100 110.100 108.954 1.146 RESID 18 (G): CA 44.500 44.500 44.198 0.302 RESID 18 (G): H 8.360 8.360 7.452 0.908 RESID 19 (P): HA 4.460 4.460 4.382 0.078 RESID 19 (P): C 177.700 177.700 177.316 0.384 RESID 19 (P): CA 63.600 63.600 63.853 -0.253 RESID 19 (P): CB 31.900 31.900 31.420 0.480 RESID 20 (G): N 109.600 109.600 114.564 -4.964 RESID 20 (G): C 174.100 174.100 173.542 0.558 RESID 20 (G): CA 45.200 45.200 46.336 -1.136 RESID 20 (G): H 8.630 8.630 8.402 0.228 RESID 21 (S): N 115.300 115.300 116.402 -1.102 RESID 21 (S): HA 4.460 4.460 4.746 -0.286 RESID 21 (S): C 174.100 174.100 171.978 2.122 RESID 21 (S): CA 58.300 58.300 56.841 1.459 RESID 21 (S): CB 63.900 63.900 63.778 0.122 RESID 21 (S): H 8.150 8.150 7.943 0.207 RESID 22 (P): HA 4.440 4.440 4.476 -0.036 RESID 22 (P): C 176.800 176.800 176.408 0.392 RESID 22 (P): CA 63.100 63.100 62.728 0.372 RESID 22 (P): CB 32.100 32.100 31.068 1.032 RESID 23 (E): N 120.900 120.900 123.714 -2.814 RESID 23 (E): HA 4.280 4.280 4.314 -0.034 RESID 23 (E): C 177.000 177.000 177.619 -0.619 RESID 23 (E): CA 56.600 56.600 56.572 0.028 RESID 23 (E): CB 30.400 30.400 30.180 0.220 RESID 23 (E): H 8.630 8.630 8.047 0.583 RESID 24 (G): N 109.800 109.800 112.455 -2.655 RESID 24 (G): C 173.600 173.600 173.862 -0.262 RESID 24 (G): CA 45.100 45.100 45.373 -0.273 RESID 24 (G): H 8.450 8.450 8.947 -0.497 RESID 25 (V): N 120.600 120.600 117.694 2.906 RESID 25 (V): HA 4.460 4.460 4.554 -0.094 RESID 25 (V): CA 59.700 59.700 58.086 1.614 RESID 25 (V): CB 32.600 32.600 33.201 -0.601 RESID 25 (V): H 7.990 7.990 7.269 0.721 RESID 27 (P): HA 4.520 4.520 4.431 0.089 RESID 27 (P): C 177.200 177.200 176.253 0.947 RESID 27 (P): CA 63.100 63.100 62.757 0.343 RESID 27 (P): CB 32.000 32.000 31.339 0.661 RESID 28 (T): N 113.000 113.000 119.529 -6.529 RESID 28 (T): HA 4.270 4.270 4.100 0.170 RESID 28 (T): C 174.400 174.400 174.814 -0.414 RESID 28 (T): CA 62.000 62.000 63.161 -1.161 RESID 28 (T): CB 69.700 69.700 69.494 0.206 RESID 28 (T): H 8.160 8.160 7.813 0.347 RESID 29 (D): N 122.100 122.100 121.812 0.288 RESID 29 (D): HA 4.580 4.580 4.337 0.243 RESID 29 (D): CA 54.300 54.300 56.833 -2.533 RESID 29 (D): CB 40.900 40.900 40.834 0.066 RESID 29 (D): H 8.290 8.290 8.461 -0.171 RESID 30 (R): N 120.300 120.300 116.019 4.281 RESID 30 (R): HA 4.190 4.190 4.501 -0.311 RESID 30 (R): C 175.600 175.600 175.055 0.545 RESID 30 (R): CA 56.200 56.200 55.813 0.387 RESID 30 (R): CB 30.800 30.800 31.285 -0.485 RESID 30 (R): H 8.070 8.070 7.851 0.219 RESID 31 (F): N 120.500 120.500 114.620 5.880 RESID 31 (F): CB 38.800 38.800 38.942 -0.142 RESID 31 (F): H 8.240 8.240 7.233 1.007 RESID 32 (P): HA 4.440 4.440 4.291 0.149 RESID 32 (P): C 177.200 177.200 176.308 0.892 RESID 32 (P): CA 63.400 63.400 64.030 -0.630 RESID 32 (P): CB 31.700 31.700 32.353 -0.653 RESID 33 (L): N 121.000 121.000 120.883 0.117 RESID 33 (L): HA 4.330 4.330 4.536 -0.206 RESID 33 (L): CA 55.600 55.600 53.500 2.100 RESID 33 (L): CB 42.100 42.100 41.552 0.548 RESID 33 (L): H 8.290 8.290 7.651 0.639 RESID 34 (L): N 122.100 122.100 125.390 -3.290 RESID 34 (L): HA 4.310 4.310 4.475 -0.165 RESID 34 (L): C 177.300 177.300 175.965 1.335 RESID 34 (L): CA 55.200 55.200 55.213 -0.013 RESID 34 (L): CB 41.900 41.900 40.684 1.216 RESID 34 (L): H 8.110 8.110 8.989 -0.879 RESID 35 (A): N 123.400 123.400 126.724 -3.324 RESID 35 (A): HA 4.280 4.280 4.401 -0.121 RESID 35 (A): C 177.600 177.600 176.242 1.358 RESID 35 (A): CA 52.700 52.700 50.701 1.999 RESID 35 (A): CB 18.800 18.800 18.285 0.515 RESID 35 (A): H 8.140 8.140 7.859 0.281 RESID 36 (L): N 120.000 120.000 121.850 -1.850 RESID 36 (L): HA 4.260 4.260 4.139 0.121 RESID 36 (L): CA 55.500 55.500 56.670 -1.170 RESID 36 (L): CB 42.000 42.000 42.078 -0.078 RESID 36 (L): H 7.990 7.990 8.211 -0.221 RESID 37 (L): N 122.700 122.700 118.137 4.563 RESID 37 (L): HA 4.380 4.380 4.477 -0.097 RESID 37 (L): C 177.100 177.100 175.140 1.960 RESID 37 (L): CA 55.000 55.000 54.967 0.033 RESID 37 (L): CB 42.100 42.100 42.377 -0.277 RESID 37 (L): H 8.190 8.190 7.766 0.424 RESID 38 (R): N 121.600 121.600 123.618 -2.018 RESID 38 (R): HA 4.470 4.470 4.560 -0.090 RESID 38 (R): C 176.200 176.200 176.149 0.051 RESID 38 (R): CA 55.100 55.100 55.130 -0.030 RESID 38 (R): CB 31.200 31.200 29.562 1.638 RESID 38 (R): H 8.040 8.040 8.341 -0.301 RESID 39 (R): N 123.600 123.600 122.204 1.396 RESID 39 (R): HA 4.370 4.370 4.121 0.249 RESID 39 (R): C 175.500 175.500 175.980 -0.480 RESID 39 (R): CA 56.700 56.700 58.765 -2.065 RESID 39 (R): CB 31.200 31.200 30.632 0.568 RESID 39 (R): H 8.840 8.840 8.505 0.335 RESID 40 (T): N 113.900 113.900 111.923 1.977 RESID 40 (T): HA 4.770 4.770 4.302 0.468 RESID 40 (T): C 175.300 175.300 174.045 1.255 RESID 40 (T): CA 59.500 59.500 61.585 -2.085 RESID 40 (T): CB 71.700 71.700 68.760 2.940 RESID 40 (T): H 8.150 8.150 7.682 0.468 RESID 41 (L): N 123.100 123.100 129.014 -5.914 RESID 41 (L): HA 4.470 4.470 4.278 0.192 RESID 41 (L): C 179.700 179.700 177.323 2.377 RESID 41 (L): CA 54.900 54.900 54.767 0.133 RESID 41 (L): CB 43.000 43.000 40.291 2.709 RESID 41 (L): H 9.480 9.480 8.680 0.800 RESID 42 (T): N 115.100 115.100 119.712 -4.612 RESID 42 (T): HA 4.580 4.580 4.252 0.328 RESID 42 (T): C 175.400 175.400 175.541 -0.141 RESID 42 (T): CA 60.900 60.900 61.528 -0.628 RESID 42 (T): CB 70.600 70.600 70.792 -0.192 RESID 42 (T): H 8.790 8.790 7.936 0.854 RESID 43 (E): N 121.400 121.400 121.906 -0.506 RESID 43 (E): HA 4.020 4.020 3.980 0.040 RESID 43 (E): C 179.100 179.100 178.724 0.376 RESID 43 (E): CA 59.700 59.700 60.834 -1.134 RESID 43 (E): CB 28.900 28.900 29.611 -0.711 RESID 43 (E): H 9.020 9.020 8.885 0.135 RESID 44 (E): N 118.300 118.300 118.234 0.066 RESID 44 (E): HA 4.020 4.020 4.030 -0.011 RESID 44 (E): C 179.700 179.700 179.279 0.421 RESID 44 (E): CA 60.200 60.200 59.607 0.593 RESID 44 (E): CB 29.000 29.000 29.041 -0.041 RESID 44 (E): H 8.810 8.810 8.827 -0.017 RESID 45 (Q): N 119.300 119.300 118.362 0.938 RESID 45 (Q): HA 4.220 4.220 4.131 0.089 RESID 45 (Q): C 178.500 178.500 178.830 -0.330 RESID 45 (Q): CA 58.300 58.300 58.639 -0.339 RESID 45 (Q): CB 29.200 29.200 28.860 0.340 RESID 45 (Q): H 7.800 7.800 7.544 0.256 RESID 46 (V): N 121.000 121.000 121.482 -0.482 RESID 46 (V): HA 3.400 3.400 3.579 -0.179 RESID 46 (V): C 177.500 177.500 178.100 -0.600 RESID 46 (V): CA 67.600 67.600 66.789 0.811 RESID 46 (V): CB 31.300 31.300 31.337 -0.037 RESID 46 (V): H 8.420 8.420 8.353 0.067 RESID 47 (Q): N 115.900 115.900 117.932 -2.032 RESID 47 (Q): HA 3.890 3.890 3.953 -0.063 RESID 47 (Q): C 178.500 178.500 178.502 -0.002 RESID 47 (Q): CA 58.800 58.800 58.751 0.049 RESID 47 (Q): CB 27.700 27.700 27.908 -0.208 RESID 47 (Q): H 7.470 7.470 8.308 -0.838 RESID 48 (E): N 121.400 121.400 120.823 0.577 RESID 48 (E): HA 4.120 4.120 4.096 0.024 RESID 48 (E): C 178.500 178.500 178.935 -0.435 RESID 48 (E): CA 59.300 59.300 59.589 -0.289 RESID 48 (E): CB 29.800 29.800 29.401 0.399 RESID 48 (E): H 7.940 7.940 8.070 -0.130 RESID 49 (V): N 120.300 120.300 120.424 -0.124 RESID 49 (V): HA 3.590 3.590 3.760 -0.170 RESID 49 (V): CA 67.200 67.200 66.564 0.636 RESID 49 (V): CB 31.500 31.500 31.913 -0.413 RESID 49 (V): H 8.580 8.580 8.357 0.223 RESID 50 (V): N 118.700 118.700 118.906 -0.206 RESID 50 (V): HA 3.220 3.220 3.657 -0.437 RESID 50 (V): C 178.600 178.600 177.744 0.856 RESID 50 (V): CA 67.500 67.500 66.043 1.458 RESID 50 (V): CB 31.400 31.400 30.774 0.625 RESID 50 (V): H 8.350 8.350 8.134 0.216 RESID 51 (A): N 123.200 123.200 122.960 0.240 RESID 51 (A): HA 3.830 3.830 4.231 -0.401 RESID 51 (A): C 180.100 180.100 179.193 0.907 RESID 51 (A): CA 55.300 55.300 55.102 0.198 RESID 51 (A): CB 17.700 17.700 18.495 -0.795 RESID 51 (A): H 8.320 8.320 8.100 0.220 RESID 52 (K): N 117.200 117.200 118.268 -1.068 RESID 52 (K): HA 4.120 4.120 4.268 -0.148 RESID 52 (K): C 180.200 180.200 178.936 1.264 RESID 52 (K): CA 59.200 59.200 58.721 0.479 RESID 52 (K): CB 32.700 32.700 33.032 -0.332 RESID 52 (K): H 8.170 8.170 7.988 0.182 RESID 53 (L): N 118.600 118.600 121.591 -2.991 RESID 53 (L): HA 3.390 3.390 3.338 0.052 RESID 53 (L): C 176.300 176.300 178.656 -2.356 RESID 53 (L): CA 56.300 56.300 57.316 -1.016 RESID 53 (L): CB 44.300 44.300 40.905 3.395 RESID 53 (L): H 8.170 8.170 8.463 -0.293 RESID 54 (T): N 103.000 103.000 111.531 -8.531 RESID 54 (T): HA 3.490 3.490 4.221 -0.731 RESID 54 (T): C 173.600 173.600 174.721 -1.121 RESID 54 (T): CA 60.800 60.800 63.629 -2.829 RESID 54 (T): CB 69.700 69.700 68.794 0.905 RESID 54 (T): H 6.990 6.990 7.754 -0.764 RESID 55 (D): N 126.400 126.400 121.930 4.470 RESID 55 (D): HA 4.630 4.630 5.052 -0.422 RESID 55 (D): CA 52.600 52.600 50.827 1.773 RESID 55 (D): CB 42.200 42.200 42.335 -0.135 RESID 55 (D): H 6.900 6.900 7.719 -0.819 RESID 56 (P): HA 4.340 4.340 4.272 0.068 RESID 56 (P): C 178.500 178.500 178.423 0.077 RESID 56 (P): CA 65.100 65.100 64.457 0.643 RESID 56 (P): CB 32.100 32.100 32.320 -0.220 RESID 57 (E): N 115.700 115.700 119.830 -4.130 RESID 57 (E): C 176.300 176.300 178.666 -2.366 RESID 57 (E): CA 59.600 59.600 59.651 -0.051 RESID 57 (E): CB 29.400 29.400 28.806 0.594 RESID 57 (E): H 8.640 8.640 8.277 0.363 RESID 58 (S): N 115.000 115.000 114.997 0.003 RESID 58 (S): HA 4.260 4.260 4.254 0.006 RESID 58 (S): C 177.400 177.400 176.925 0.475 RESID 58 (S): CA 62.900 62.900 61.319 1.581 RESID 58 (S): CB 69.300 69.300 63.099 6.201 RESID 58 (S): H 8.180 8.180 8.774 -0.594 RESID 60 (A): N 123.000 123.000 122.812 0.188 RESID 60 (A): HA 4.630 4.630 4.383 0.247 RESID 60 (A): C 180.600 180.600 178.462 2.138 RESID 60 (A): CA 53.600 53.600 54.553 -0.953 RESID 60 (A): CB 19.200 19.200 19.017 0.183 RESID 60 (A): H 8.020 8.020 7.832 0.188 RESID 61 (Q): N 114.000 114.000 117.377 -3.377 RESID 61 (Q): HA 4.020 4.020 4.140 -0.120 RESID 61 (Q): C 176.900 176.900 178.058 -1.158 RESID 61 (Q): CA 54.900 54.900 58.201 -3.301 RESID 61 (Q): CB 28.500 28.500 28.677 -0.177 RESID 61 (Q): H 7.500 7.500 7.726 -0.226 RESID 62 (I): N 123.900 123.900 115.405 8.495 RESID 62 (I): HA 3.780 3.780 3.919 -0.139 RESID 62 (I): C 176.800 176.800 177.045 -0.245 RESID 62 (I): CA 65.900 65.900 63.871 2.029 RESID 62 (I): CB 37.700 37.700 37.917 -0.217 RESID 62 (I): H 7.240 7.240 8.101 -0.861 RESID 63 (D): N 114.100 114.100 119.852 -5.752 RESID 63 (D): HA 4.810 4.810 4.737 0.073 RESID 63 (D): C 177.500 177.500 176.891 0.609 RESID 63 (D): CA 51.700 51.700 54.556 -2.856 RESID 63 (D): CB 40.300 40.300 42.650 -2.350 RESID 63 (D): H 7.860 7.860 7.821 0.039 RESID 64 (G): N 104.800 104.800 107.226 -2.426 RESID 64 (G): C 173.400 173.400 173.720 -0.320 RESID 64 (G): CA 45.900 45.900 45.593 0.307 RESID 64 (G): H 7.860 7.860 7.871 -0.011 RESID 65 (V): N 117.700 117.700 117.599 0.101 RESID 65 (V): HA 4.500 4.500 4.431 0.069 RESID 65 (V): C 173.300 173.300 173.965 -0.665 RESID 65 (V): CA 60.100 60.100 60.639 -0.539 RESID 65 (V): CB 36.100 36.100 34.945 1.155 RESID 65 (V): H 7.550 7.550 7.627 -0.077 RESID 66 (V): N 129.500 129.500 125.275 4.225 RESID 66 (V): HA 4.730 4.730 4.548 0.182 RESID 66 (V): C 174.300 174.300 174.723 -0.423 RESID 66 (V): CA 61.500 61.500 61.518 -0.018 RESID 66 (V): CB 31.800 31.800 33.638 -1.838 RESID 66 (V): H 8.540 8.540 8.489 0.051 RESID 67 (S): N 123.500 123.500 123.214 0.286 RESID 67 (S): HA 5.510 5.510 4.719 0.791 RESID 67 (S): CA 55.700 55.700 56.998 -1.298 RESID 67 (S): CB 66.100 66.100 66.062 0.038 RESID 67 (S): H 9.370 9.370 8.111 1.259 RESID 68 (K): C 177.100 177.100 177.689 -0.589 RESID 69 (D): N 114.800 114.800 118.457 -3.657 RESID 69 (D): HA 4.450 4.450 4.337 0.113 RESID 69 (D): C 178.800 178.800 177.890 0.910 RESID 69 (D): CA 56.900 56.900 57.330 -0.430 RESID 69 (D): CB 40.400 40.400 40.029 0.371 RESID 69 (D): H 8.420 8.420 8.726 -0.306 RESID 70 (E): N 120.300 120.300 119.778 0.522 RESID 70 (E): HA 4.150 4.150 4.082 0.068 RESID 70 (E): C 178.000 178.000 178.613 -0.613 RESID 70 (E): CA 59.200 59.200 59.366 -0.166 RESID 70 (E): CB 28.600 28.600 29.129 -0.529 RESID 70 (E): H 7.600 7.600 8.356 -0.756 RESID 71 (I): N 119.100 119.100 120.917 -1.817 RESID 71 (I): HA 3.430 3.430 3.641 -0.211 RESID 71 (I): C 177.300 177.300 178.193 -0.893 RESID 71 (I): CA 67.300 67.300 65.412 1.888 RESID 71 (I): CB 37.800 37.800 37.623 0.177 RESID 71 (I): H 8.050 8.050 8.006 0.044 RESID 72 (E): N 116.200 116.200 119.027 -2.827 RESID 72 (E): HA 3.650 3.650 3.923 -0.273 RESID 72 (E): C 178.000 178.000 178.895 -0.895 RESID 72 (E): CA 61.000 61.000 59.573 1.427 RESID 72 (E): CB 30.200 30.200 29.084 1.116 RESID 72 (E): H 8.460 8.460 8.564 -0.104 RESID 73 (K): N 118.600 118.600 121.026 -2.426 RESID 73 (K): C 179.000 179.000 179.051 -0.051 RESID 73 (K): CA 59.400 59.400 58.775 0.625 RESID 73 (K): CB 32.600 32.600 32.150 0.450 RESID 73 (K): H 8.020 8.020 8.238 -0.218 RESID 74 (F): N 118.500 118.500 117.667 0.833 RESID 74 (F): HA 4.320 4.320 4.316 0.004 RESID 74 (F): C 179.400 179.400 178.273 1.127 RESID 74 (F): CA 61.300 61.300 61.431 -0.132 RESID 74 (F): CB 38.300 38.300 39.053 -0.753 RESID 74 (F): H 8.870 8.870 8.421 0.449 RESID 75 (I): N 119.000 119.000 120.070 -1.070 RESID 75 (I): HA 3.770 3.770 3.616 0.154 RESID 75 (I): C 177.900 177.900 177.916 -0.016 RESID 75 (I): CA 66.800 66.800 64.867 1.933 RESID 75 (I): CB 38.500 38.500 37.717 0.783 RESID 75 (I): H 8.570 8.570 8.296 0.274 RESID 76 (A): N 122.200 122.200 122.035 0.165 RESID 76 (A): HA 4.570 4.570 3.926 0.644 RESID 76 (A): C 181.000 181.000 179.035 1.965 RESID 76 (A): CA 54.600 54.600 54.814 -0.214 RESID 76 (A): CB 18.400 18.400 18.044 0.356 RESID 76 (A): H 8.230 8.230 8.527 -0.297 RESID 77 (D): N 117.200 117.200 118.160 -0.960 RESID 77 (D): HA 4.440 4.440 4.345 0.095 RESID 77 (D): C 177.200 177.200 177.235 -0.035 RESID 77 (D): CA 56.700 56.700 56.485 0.215 RESID 77 (D): CB 41.100 41.100 40.959 0.141 RESID 77 (D): H 7.900 7.900 7.949 -0.049 RESID 78 (V): N 118.100 118.100 117.701 0.399 RESID 78 (V): HA 3.970 3.970 4.191 -0.221 RESID 78 (V): C 177.800 177.800 175.649 2.151 RESID 78 (V): CA 64.800 64.800 61.631 3.169 RESID 78 (V): CB 32.700 32.700 30.102 2.598 RESID 78 (V): H 7.730 7.730 7.654 0.076 RESID 79 (T): N 109.800 109.800 112.345 -2.545 RESID 79 (T): HA 4.100 4.100 3.853 0.247 RESID 79 (T): C 175.700 175.700 174.470 1.230 RESID 79 (T): CA 69.400 69.400 64.445 4.955 RESID 79 (T): CB 63.100 63.100 66.907 -3.807 RESID 79 (T): H 8.830 8.830 8.012 0.818 RESID 80 (K): N 115.700 115.700 120.660 -4.960 RESID 80 (K): HA 4.010 4.010 4.211 -0.201 RESID 80 (K): CA 55.700 55.700 58.130 -2.430 RESID 80 (K): CB 28.400 28.400 32.652 -4.252 RESID 80 (K): H 8.440 8.440 7.483 0.957 RESID 81 (D): N 119.600 119.600 116.173 3.427 RESID 81 (D): HA 4.850 4.850 4.331 0.519 RESID 81 (D): C 174.400 174.400 175.476 -1.076 RESID 81 (D): CA 51.200 51.200 56.541 -5.341 RESID 81 (D): CB 44.400 44.400 40.345 4.055 RESID 81 (D): H 8.140 8.140 8.504 -0.364 RESID 82 (E): N 120.500 120.500 119.480 1.020 RESID 82 (E): HA 4.450 4.450 4.808 -0.358 RESID 82 (E): CA 54.200 54.200 53.359 0.841 RESID 82 (E): CB 29.900 29.900 30.584 -0.684 RESID 82 (E): H 8.810 8.810 7.892 0.918 RESID 83 (P): HA 4.650 4.650 4.853 -0.203 RESID 83 (P): C 176.900 176.900 176.343 0.557 RESID 83 (P): CA 62.400 62.400 62.292 0.108 RESID 83 (P): CB 32.600 32.600 30.522 2.078 RESID 84 (T): N 115.300 115.300 117.660 -2.360 RESID 84 (T): HA 4.590 4.590 4.405 0.185 RESID 84 (T): C 175.000 175.000 175.725 -0.725 RESID 84 (T): CA 59.800 59.800 59.286 0.513 RESID 84 (T): CB 71.700 71.700 71.019 0.681 RESID 84 (T): H 9.550 9.550 8.794 0.756 RESID 85 (A): N 124.400 124.400 126.112 -1.712 RESID 85 (A): HA 4.060 4.060 4.027 0.033 RESID 85 (A): C 180.900 180.900 179.397 1.503 RESID 85 (A): CA 55.300 55.300 55.415 -0.115 RESID 85 (A): CB 18.000 18.000 18.430 -0.430 RESID 85 (A): H 8.970 8.970 8.797 0.173 RESID 86 (Q): N 116.500 116.500 118.401 -1.901 RESID 86 (Q): HA 4.120 4.120 3.971 0.149 RESID 86 (Q): CA 58.900 58.900 59.285 -0.385 RESID 86 (Q): CB 28.100 28.100 28.363 -0.263 RESID 86 (Q): H 8.680 8.680 8.085 0.595 RESID 87 (D): N 122.300 122.300 120.002 2.298 RESID 87 (D): HA 4.600 4.600 4.434 0.166 RESID 87 (D): C 178.200 178.200 178.821 -0.621 RESID 87 (D): CA 57.800 57.800 57.320 0.480 RESID 87 (D): CB 39.700 39.700 40.690 -0.990 RESID 87 (D): H 7.820 7.820 7.800 0.020 RESID 88 (I): N 120.900 120.900 120.094 0.806 RESID 88 (I): HA 3.480 3.480 3.743 -0.263 RESID 88 (I): C 177.800 177.800 178.359 -0.559 RESID 88 (I): CA 65.800 65.800 64.696 1.104 RESID 88 (I): CB 38.300 38.300 37.655 0.645 RESID 88 (I): H 8.160 8.160 8.272 -0.112 RESID 89 (S): N 113.200 113.200 115.830 -2.630 RESID 89 (S): HA 4.240 4.240 4.187 0.053 RESID 89 (S): C 177.200 177.200 176.812 0.388 RESID 89 (S): CA 61.700 61.700 61.659 0.041 RESID 89 (S): CB 62.700 62.700 62.860 -0.160 RESID 89 (S): H 7.970 7.970 8.240 -0.270 RESID 90 (R): N 123.100 123.100 121.385 1.715 RESID 90 (R): HA 4.110 4.110 4.087 0.023 RESID 90 (R): CA 59.900 59.900 58.691 1.209 RESID 90 (R): CB 31.700 31.700 29.658 2.042 RESID 90 (R): H 8.450 8.450 8.086 0.364 RESID 91 (V): N 119.200 119.200 119.501 -0.301 RESID 91 (V): HA 3.430 3.430 3.648 -0.218 RESID 91 (V): C 177.300 177.300 177.850 -0.550 RESID 91 (V): CA 66.800 66.800 66.356 0.444 RESID 91 (V): CB 31.700 31.700 30.924 0.776 RESID 91 (V): H 8.140 8.140 8.387 -0.247 RESID 92 (A): N 121.100 121.100 121.362 -0.262 RESID 92 (A): HA 3.960 3.960 3.933 0.027 RESID 92 (A): C 179.200 179.200 179.876 -0.676 RESID 92 (A): CA 55.900 55.900 55.273 0.628 RESID 92 (A): CB 18.400 18.400 17.905 0.494 RESID 92 (A): H 9.020 9.020 8.286 0.734 RESID 93 (S): N 112.100 112.100 113.798 -1.698 RESID 93 (S): HA 4.240 4.240 4.077 0.163 RESID 93 (S): C 177.300 177.300 176.909 0.391 RESID 93 (S): CA 62.000 62.000 61.522 0.478 RESID 93 (S): CB 62.700 62.700 63.040 -0.340 RESID 93 (S): H 8.730 8.730 8.066 0.664 RESID 94 (R): N 122.500 122.500 121.122 1.378 RESID 94 (R): HA 4.260 4.260 4.010 0.250 RESID 94 (R): C 179.900 179.900 179.051 0.849 RESID 94 (R): CA 57.800 57.800 58.088 -0.288 RESID 94 (R): CB 29.200 29.200 29.621 -0.421 RESID 94 (R): H 7.520 7.520 7.986 -0.466 RESID 95 (L): N 121.500 121.500 116.234 5.266 RESID 95 (L): HA 4.240 4.240 4.033 0.207 RESID 95 (L): C 179.000 179.000 177.970 1.030 RESID 95 (L): CA 58.100 58.100 57.441 0.659 RESID 95 (L): CB 41.800 41.800 40.805 0.995 RESID 95 (L): H 8.350 8.350 8.015 0.335 RESID 96 (A): N 121.900 121.900 120.538 1.362 RESID 96 (A): HA 4.320 4.320 4.019 0.301 RESID 96 (A): C 182.200 182.200 179.777 2.423 RESID 96 (A): CA 55.100 55.100 54.401 0.698 RESID 96 (A): CB 18.000 18.000 18.527 -0.527 RESID 96 (A): H 8.740 8.740 7.968 0.772 RESID 97 (A): N 121.400 121.400 119.721 1.679 RESID 97 (A): HA 4.230 4.230 4.002 0.228 RESID 97 (A): C 179.200 179.200 178.366 0.834 RESID 97 (A): CA 54.600 54.600 53.259 1.341 RESID 97 (A): CB 18.000 18.000 18.555 -0.555 RESID 97 (A): H 8.190 8.190 7.736 0.454 RESID 98 (G): N 103.500 103.500 104.930 -1.430 RESID 98 (G): C 173.700 173.700 174.803 -1.103 RESID 98 (G): CA 44.800 44.800 44.215 0.585 RESID 98 (G): H 7.710 7.710 7.579 0.131 RESID 99 (G): N 107.600 107.600 109.542 -1.942 RESID 99 (G): CA 45.200 45.200 43.711 1.489 RESID 99 (G): H 7.710 7.710 7.198 0.512 RESID 100 (W): N 123.600 123.600 123.157 0.443 RESID 100 (W): CB 52.300 52.300 28.886 23.414 RESID 100 (W): H 7.820 7.820 7.760 0.060 RESID 101 (P): HA 3.930 3.930 4.685 -0.755 RESID 101 (P): C 175.600 175.600 175.882 -0.282 RESID 101 (P): CA 62.600 62.600 62.245 0.355 RESID 101 (P): CB 34.200 34.200 31.628 2.572 RESID 102 (L): N 122.800 122.800 122.457 0.343 RESID 102 (L): H 8.470 8.470 8.632 -0.162 RESID 103 (A): HA 4.660 4.660 4.493 0.167 RESID 103 (A): C 177.100 177.100 177.206 -0.106 RESID 103 (A): CA 51.500 51.500 52.576 -1.076 RESID 103 (A): CB 21.700 21.700 20.004 1.696 RESID 104 (G): N 108.500 108.500 108.778 -0.278 RESID 104 (G): C 173.900 173.900 173.760 0.140 RESID 104 (G): CA 45.900 45.900 45.691 0.208 RESID 104 (G): H 8.700 8.700 8.400 0.300 RESID 105 (V): N 116.700 116.700 119.082 -2.382 RESID 105 (V): HA 4.220 4.220 4.434 -0.214 RESID 105 (V): C 174.700 174.700 175.156 -0.456 RESID 105 (V): CA 61.000 61.000 61.020 -0.020 RESID 105 (V): CB 33.100 33.100 32.416 0.684 RESID 105 (V): H 7.660 7.660 7.836 -0.176 RESID 106 (D): N 125.100 125.100 128.430 -3.330 RESID 106 (D): HA 4.670 4.670 4.804 -0.134 RESID 106 (D): C 176.500 176.500 176.978 -0.478 RESID 106 (D): CA 54.000 54.000 54.543 -0.543 RESID 106 (D): CB 41.300 41.300 41.311 -0.011 RESID 106 (D): H 8.600 8.600 8.706 -0.106 RESID 107 (S): N 117.400 117.400 118.698 -1.298 RESID 107 (S): HA 4.320 4.320 4.287 0.033 RESID 107 (S): C 175.400 175.400 175.614 -0.214 RESID 107 (S): CA 59.500 59.500 61.408 -1.908 RESID 107 (S): CB 63.200 63.200 63.407 -0.207 RESID 107 (S): H 8.560 8.560 8.424 0.136 RESID 108 (T): N 115.100 115.100 111.114 3.986 RESID 108 (T): HA 4.260 4.260 4.483 -0.223 RESID 108 (T): C 174.800 174.800 174.017 0.783 RESID 108 (T): CA 63.000 63.000 62.525 0.475 RESID 108 (T): CB 69.300 69.300 68.418 0.882 RESID 108 (T): H 8.230 8.230 8.066 0.164 RESID 109 (A): N 125.000 125.000 124.486 0.514 RESID 109 (A): HA 4.360 4.360 4.634 -0.274 RESID 109 (A): C 177.500 177.500 175.136 2.364 RESID 109 (A): CA 52.500 52.500 51.280 1.220 RESID 109 (A): CB 19.100 19.100 20.145 -1.046 RESID 109 (A): H 8.020 8.020 7.274 0.746 RESID 110 (L): N 119.400 119.400 120.309 -0.909 RESID 110 (L): HA 4.350 4.350 4.578 -0.228 RESID 110 (L): C 176.800 176.800 175.092 1.708 RESID 110 (L): CA 55.000 55.000 54.694 0.306 RESID 110 (L): CB 42.000 42.000 45.591 -3.591 RESID 110 (L): H 7.880 7.880 7.720 0.160 RESID 111 (N): N 118.700 118.700 120.472 -1.772 RESID 111 (N): HA 4.730 4.730 4.486 0.244 RESID 111 (N): C 173.600 173.600 172.927 0.673 RESID 111 (N): CA 52.900 52.900 53.894 -0.994 RESID 111 (N): CB 39.000 39.000 38.526 0.474 RESID 111 (N): H 8.230 8.230 8.629 -0.399 N HA C CA CB H RESID 11 (T): 0.411 0.101 -0.364 0.114 0.257 0.391 RESID 12 (L): -0.490 ----- 0.127 0.662 -0.460 0.078 RESID 13 (E): 1.620 -0.378 0.978 1.213 -1.616 -0.004 RESID 14 (A): -2.008 ----- ----- 1.326 -1.230 0.051 RESID 15 (Q): -4.316 0.042 -0.075 0.269 0.465 -0.146 RESID 16 (T): -0.140 ----- -0.635 -0.083 0.837 -0.405 RESID 17 (Q): 3.039 ----- 0.502 -0.020 1.185 0.320 RESID 18 (G): 1.146 ----- ----- 0.302 ----- 0.908 RESID 19 (P): ----- 0.078 0.384 -0.253 0.480 ----- RESID 20 (G): -4.964 ----- 0.558 -1.136 ----- 0.228 RESID 21 (S): -1.102 -0.286 2.122 1.459 0.122 0.207 RESID 22 (P): ----- -0.036 0.392 0.372 1.032 ----- RESID 23 (E): -2.814 -0.034 -0.619 0.028 0.220 0.583 RESID 24 (G): -2.655 ----- -0.262 -0.273 ----- -0.497 RESID 25 (V): 2.906 -0.094 ----- 1.614 -0.601 0.721 RESID 27 (P): ----- 0.089 0.947 0.343 0.661 ----- RESID 28 (T): -6.529 0.170 -0.414 -1.161 0.206 0.347 RESID 29 (D): 0.288 0.243 ----- -2.533 0.066 -0.171 RESID 30 (R): 4.281 -0.311 0.545 0.387 -0.485 0.219 RESID 31 (F): 5.880 ----- ----- ----- -0.142 1.007 RESID 32 (P): ----- 0.149 0.892 -0.630 -0.653 ----- RESID 33 (L): 0.117 -0.206 ----- 2.100 0.548 0.639 RESID 34 (L): -3.290 -0.165 1.335 -0.013 1.216 -0.879 RESID 35 (A): -3.324 -0.121 1.358 1.999 0.515 0.281 RESID 36 (L): -1.850 0.121 ----- -1.170 -0.078 -0.221 RESID 37 (L): 4.563 -0.097 1.960 0.033 -0.277 0.424 RESID 38 (R): -2.018 -0.090 0.051 -0.030 1.638 -0.301 RESID 39 (R): 1.396 0.249 -0.480 -2.065 0.568 0.335 RESID 40 (T): 1.977 0.468 1.255 -2.085 2.940 0.468 RESID 41 (L): -5.914 0.192 2.377 0.133 2.709 0.800 RESID 42 (T): -4.612 0.328 -0.141 -0.628 -0.192 0.854 RESID 43 (E): -0.506 0.040 0.376 -1.134 -0.711 0.135 RESID 44 (E): 0.066 -0.011 0.421 0.593 -0.041 -0.017 RESID 45 (Q): 0.938 0.089 -0.330 -0.339 0.340 0.256 RESID 46 (V): -0.482 -0.179 -0.600 0.811 -0.037 0.067 RESID 47 (Q): -2.032 -0.063 -0.002 0.049 -0.208 -0.838 RESID 48 (E): 0.577 0.024 -0.435 -0.289 0.399 -0.130 RESID 49 (V): -0.124 -0.170 ----- 0.636 -0.413 0.223 RESID 50 (V): -0.206 -0.437 0.856 1.458 0.625 0.216 RESID 51 (A): 0.240 -0.401 0.907 0.198 -0.795 0.220 RESID 52 (K): -1.068 -0.148 1.264 0.479 -0.332 0.182 RESID 53 (L): -2.991 0.052 -2.356 -1.016 3.395 -0.293 RESID 54 (T): -8.531 -0.731 -1.121 -2.829 0.905 -0.764 RESID 55 (D): 4.470 -0.422 ----- 1.773 -0.135 -0.819 RESID 56 (P): ----- 0.068 0.077 0.643 -0.220 ----- RESID 57 (E): -4.130 ----- -2.366 -0.051 0.594 0.363 RESID 58 (S): 0.003 0.006 0.475 1.581 6.201 -0.594 RESID 60 (A): 0.188 0.247 2.138 -0.953 0.183 0.188 RESID 61 (Q): -3.377 -0.120 -1.158 -3.301 -0.177 -0.226 RESID 62 (I): 8.495 -0.139 -0.245 2.029 -0.217 -0.861 RESID 63 (D): -5.752 0.073 0.609 -2.856 -2.350 0.039 RESID 64 (G): -2.426 ----- -0.320 0.307 ----- -0.011 RESID 65 (V): 0.101 0.069 -0.665 -0.539 1.155 -0.077 RESID 66 (V): 4.225 0.182 -0.423 -0.018 -1.838 0.051 RESID 67 (S): 0.286 0.791 ----- -1.298 0.038 1.259 RESID 68 (K): ----- ----- -0.589 ----- ----- ----- RESID 69 (D): -3.657 0.113 0.910 -0.430 0.371 -0.306 RESID 70 (E): 0.522 0.068 -0.613 -0.166 -0.529 -0.756 RESID 71 (I): -1.817 -0.211 -0.893 1.888 0.177 0.044 RESID 72 (E): -2.827 -0.273 -0.895 1.427 1.116 -0.104 RESID 73 (K): -2.426 ----- -0.051 0.625 0.450 -0.218 RESID 74 (F): 0.833 0.004 1.127 -0.132 -0.753 0.449 RESID 75 (I): -1.070 0.154 -0.016 1.933 0.783 0.274 RESID 76 (A): 0.165 0.644 1.965 -0.214 0.356 -0.297 RESID 77 (D): -0.960 0.095 -0.035 0.215 0.141 -0.049 RESID 78 (V): 0.399 -0.221 2.151 3.169 2.598 0.076 RESID 79 (T): -2.545 0.247 1.230 4.955 -3.807 0.818 RESID 80 (K): -4.960 -0.201 ----- -2.430 -4.252 0.957 RESID 81 (D): 3.427 0.519 -1.076 -5.341 4.055 -0.364 RESID 82 (E): 1.020 -0.358 ----- 0.841 -0.684 0.918 RESID 83 (P): ----- -0.203 0.557 0.108 2.078 ----- RESID 84 (T): -2.360 0.185 -0.725 0.513 0.681 0.756 RESID 85 (A): -1.712 0.033 1.503 -0.115 -0.430 0.173 RESID 86 (Q): -1.901 0.149 ----- -0.385 -0.263 0.595 RESID 87 (D): 2.298 0.166 -0.621 0.480 -0.990 0.020 RESID 88 (I): 0.806 -0.263 -0.559 1.104 0.645 -0.112 RESID 89 (S): -2.630 0.053 0.388 0.041 -0.160 -0.270 RESID 90 (R): 1.715 0.023 ----- 1.209 2.042 0.364 RESID 91 (V): -0.301 -0.218 -0.550 0.444 0.776 -0.247 RESID 92 (A): -0.262 0.027 -0.676 0.628 0.494 0.734 RESID 93 (S): -1.698 0.163 0.391 0.478 -0.340 0.664 RESID 94 (R): 1.378 0.250 0.849 -0.288 -0.421 -0.466 RESID 95 (L): 5.266 0.207 1.030 0.659 0.995 0.335 RESID 96 (A): 1.362 0.301 2.423 0.698 -0.527 0.772 RESID 97 (A): 1.679 0.228 0.834 1.341 -0.555 0.454 RESID 98 (G): -1.430 ----- -1.103 0.585 ----- 0.131 RESID 99 (G): -1.942 ----- ----- 1.489 ----- 0.512 RESID 100 (W): 0.443 ----- ----- ----- 23.414 0.060 RESID 101 (P): ----- -0.755 -0.282 0.355 2.572 ----- RESID 102 (L): 0.343 ----- ----- ----- ----- -0.162 RESID 103 (A): ----- 0.167 -0.106 -1.076 1.696 ----- RESID 104 (G): -0.278 ----- 0.140 0.208 ----- 0.300 RESID 105 (V): -2.382 -0.214 -0.456 -0.020 0.684 -0.176 RESID 106 (D): -3.330 -0.134 -0.478 -0.543 -0.011 -0.106 RESID 107 (S): -1.298 0.033 -0.214 -1.908 -0.207 0.136 RESID 108 (T): 3.986 -0.223 0.783 0.475 0.882 0.164 RESID 109 (A): 0.514 -0.274 2.364 1.220 -1.046 0.746 RESID 110 (L): -0.909 -0.228 1.708 0.306 -3.591 0.160 RESID 111 (N): -1.772 0.244 0.673 -0.994 0.474 -0.399 DATA CS_STAT_INFO N RMS: 2.882 ppm Count: 90 Average Difference: 0.542 +/- 2.846 ppm DATA CS_STAT_INFO HA RMS: 0.289 ppm Count: 98 Average Difference: -0.042 +/- 0.287 ppm DATA CS_STAT_INFO C RMS: 1.032 ppm Count: 83 Average Difference: -0.254 +/- 1.007 ppm DATA CS_STAT_INFO CA RMS: 1.374 ppm Count: 96 Average Difference: -0.100 +/- 1.378 ppm DATA CS_STAT_INFO CB RMS: 2.868 ppm Count: 90 Average Difference: -0.502 +/- 2.840 ppm DATA CS_STAT_INFO HN RMS: 0.476 ppm Count: 91 Average Difference: -0.121 +/- 0.463 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 10 (G): C 174.100 174.100 174.509 -0.409 RESID 10 (G): CA 45.300 45.300 44.590 0.710 RESID 10 (G): H 8.500 8.500 8.634 -0.134 RESID 11 (T): N 113.700 113.700 117.944 -4.244 RESID 11 (T): HA 4.350 4.350 4.009 0.341 RESID 11 (T): C 174.700 174.700 175.275 -0.575 RESID 11 (T): CA 62.000 62.000 62.549 -0.549 RESID 11 (T): CB 69.800 69.800 69.573 0.227 RESID 11 (T): H 8.100 8.100 7.714 0.386 RESID 12 (L): N 124.100 124.100 126.878 -2.778 RESID 12 (L): C 177.600 177.600 175.837 1.763 RESID 12 (L): CA 55.400 55.400 54.950 0.450 RESID 12 (L): CB 42.000 42.000 41.831 0.169 RESID 12 (L): H 8.380 8.380 8.391 -0.011 RESID 13 (E): N 121.500 121.500 125.980 -4.480 RESID 13 (E): HA 4.220 4.220 4.591 -0.371 RESID 13 (E): C 176.300 176.300 175.174 1.126 RESID 13 (E): CA 56.900 56.900 55.503 1.397 RESID 13 (E): CB 29.600 29.600 32.387 -2.787 RESID 13 (E): H 8.440 8.440 8.425 0.015 RESID 14 (A): N 124.300 124.300 124.882 -0.582 RESID 14 (A): CA 52.600 52.600 52.043 0.557 RESID 14 (A): CB 19.000 19.000 19.851 -0.851 RESID 14 (A): H 8.280 8.280 8.357 -0.078 RESID 15 (Q): N 118.700 118.700 121.942 -3.242 RESID 15 (Q): HA 4.400 4.400 4.348 0.052 RESID 15 (Q): C 176.300 176.300 176.163 0.137 RESID 15 (Q): CA 55.800 55.800 56.145 -0.345 RESID 15 (Q): CB 29.300 29.300 29.233 0.067 RESID 15 (Q): H 8.360 8.360 8.714 -0.354 RESID 16 (T): N 114.800 114.800 113.947 0.853 RESID 16 (T): C 174.400 174.400 174.759 -0.359 RESID 16 (T): CA 62.000 62.000 61.587 0.412 RESID 16 (T): CB 69.700 69.700 68.913 0.787 RESID 16 (T): H 8.200 8.200 7.756 0.444 RESID 17 (Q): N 122.200 122.200 127.103 -4.903 RESID 17 (Q): C 175.900 175.900 175.355 0.545 RESID 17 (Q): CA 55.500 55.500 55.901 -0.401 RESID 17 (Q): CB 29.600 29.600 27.791 1.808 RESID 17 (Q): H 8.430 8.430 8.807 -0.377 RESID 18 (G): N 110.100 110.100 110.859 -0.759 RESID 18 (G): CA 44.500 44.500 45.560 -1.060 RESID 18 (G): H 8.360 8.360 7.635 0.725 RESID 19 (P): HA 4.460 4.460 4.525 -0.065 RESID 19 (P): C 177.700 177.700 176.747 0.953 RESID 19 (P): CA 63.600 63.600 62.268 1.332 RESID 19 (P): CB 31.900 31.900 30.414 1.486 RESID 20 (G): N 109.600 109.600 110.177 -0.577 RESID 20 (G): C 174.100 174.100 173.341 0.759 RESID 20 (G): CA 45.200 45.200 44.810 0.390 RESID 20 (G): H 8.630 8.630 8.213 0.417 RESID 21 (S): N 115.300 115.300 120.208 -4.908 RESID 21 (S): HA 4.460 4.460 5.152 -0.692 RESID 21 (S): C 174.100 174.100 173.060 1.040 RESID 21 (S): CA 58.300 58.300 54.608 3.692 RESID 21 (S): CB 63.900 63.900 63.951 -0.051 RESID 21 (S): H 8.150 8.150 8.463 -0.313 RESID 22 (P): HA 4.440 4.440 4.447 -0.007 RESID 22 (P): C 176.800 176.800 175.494 1.306 RESID 22 (P): CA 63.100 63.100 63.100 -0.000 RESID 22 (P): CB 32.100 32.100 29.996 2.104 RESID 23 (E): N 120.900 120.900 122.202 -1.302 RESID 23 (E): HA 4.280 4.280 4.453 -0.173 RESID 23 (E): C 177.000 177.000 177.134 -0.134 RESID 23 (E): CA 56.600 56.600 56.084 0.516 RESID 23 (E): CB 30.400 30.400 30.193 0.207 RESID 23 (E): H 8.630 8.630 8.285 0.345 RESID 24 (G): N 109.800 109.800 111.431 -1.631 RESID 24 (G): C 173.600 173.600 174.316 -0.716 RESID 24 (G): CA 45.100 45.100 45.358 -0.258 RESID 24 (G): H 8.450 8.450 8.801 -0.351 RESID 25 (V): N 120.600 120.600 120.249 0.351 RESID 25 (V): HA 4.460 4.460 4.381 0.079 RESID 25 (V): CA 59.700 59.700 59.391 0.309 RESID 25 (V): CB 32.600 32.600 33.534 -0.934 RESID 25 (V): H 7.990 7.990 7.499 0.491 RESID 27 (P): HA 4.520 4.520 4.412 0.108 RESID 27 (P): C 177.200 177.200 175.907 1.293 RESID 27 (P): CA 63.100 63.100 63.799 -0.699 RESID 27 (P): CB 32.000 32.000 31.535 0.465 RESID 28 (T): N 113.000 113.000 120.485 -7.485 RESID 28 (T): HA 4.270 4.270 4.536 -0.266 RESID 28 (T): C 174.400 174.400 173.506 0.894 RESID 28 (T): CA 62.000 62.000 61.769 0.231 RESID 28 (T): CB 69.700 69.700 71.067 -1.367 RESID 28 (T): H 8.160 8.160 8.131 0.029 RESID 29 (D): N 122.100 122.100 124.038 -1.938 RESID 29 (D): HA 4.580 4.580 4.458 0.122 RESID 29 (D): CA 54.300 54.300 55.572 -1.272 RESID 29 (D): CB 40.900 40.900 41.134 -0.234 RESID 29 (D): H 8.290 8.290 8.621 -0.331 RESID 30 (R): N 120.300 120.300 119.814 0.486 RESID 30 (R): HA 4.190 4.190 3.859 0.331 RESID 30 (R): C 175.600 175.600 176.078 -0.478 RESID 30 (R): CA 56.200 56.200 58.101 -1.901 RESID 30 (R): CB 30.800 30.800 30.436 0.364 RESID 30 (R): H 8.070 8.070 8.139 -0.069 RESID 31 (F): N 120.500 120.500 114.971 5.529 RESID 31 (F): CB 38.800 38.800 40.860 -2.060 RESID 31 (F): H 8.240 8.240 7.803 0.437 RESID 32 (P): HA 4.440 4.440 4.688 -0.248 RESID 32 (P): C 177.200 177.200 175.519 1.681 RESID 32 (P): CA 63.400 63.400 62.886 0.514 RESID 32 (P): CB 31.700 31.700 31.560 0.140 RESID 33 (L): N 121.000 121.000 118.251 2.749 RESID 33 (L): HA 4.330 4.330 4.666 -0.336 RESID 33 (L): CA 55.600 55.600 53.648 1.952 RESID 33 (L): CB 42.100 42.100 42.340 -0.240 RESID 33 (L): H 8.290 8.290 7.615 0.675 RESID 34 (L): N 122.100 122.100 122.192 -0.092 RESID 34 (L): HA 4.310 4.310 4.385 -0.075 RESID 34 (L): C 177.300 177.300 176.536 0.764 RESID 34 (L): CA 55.200 55.200 54.763 0.437 RESID 34 (L): CB 41.900 41.900 39.064 2.836 RESID 34 (L): H 8.110 8.110 8.596 -0.486 RESID 35 (A): N 123.400 123.400 128.251 -4.851 RESID 35 (A): HA 4.280 4.280 4.399 -0.119 RESID 35 (A): C 177.600 177.600 176.409 1.191 RESID 35 (A): CA 52.700 52.700 52.373 0.327 RESID 35 (A): CB 18.800 18.800 18.008 0.792 RESID 35 (A): H 8.140 8.140 8.212 -0.072 RESID 36 (L): N 120.000 120.000 122.755 -2.755 RESID 36 (L): HA 4.260 4.260 4.893 -0.632 RESID 36 (L): CA 55.500 55.500 53.222 2.278 RESID 36 (L): CB 42.000 42.000 43.304 -1.304 RESID 36 (L): H 7.990 7.990 7.954 0.036 RESID 37 (L): N 122.700 122.700 123.007 -0.307 RESID 37 (L): HA 4.380 4.380 4.256 0.124 RESID 37 (L): C 177.100 177.100 176.028 1.072 RESID 37 (L): CA 55.000 55.000 55.081 -0.081 RESID 37 (L): CB 42.100 42.100 41.616 0.484 RESID 37 (L): H 8.190 8.190 8.259 -0.069 RESID 38 (R): N 121.600 121.600 125.174 -3.574 RESID 38 (R): HA 4.470 4.470 4.580 -0.110 RESID 38 (R): C 176.200 176.200 175.585 0.615 RESID 38 (R): CA 55.100 55.100 53.833 1.268 RESID 38 (R): CB 31.200 31.200 31.312 -0.112 RESID 38 (R): H 8.040 8.040 8.026 0.014 RESID 39 (R): N 123.600 123.600 126.276 -2.676 RESID 39 (R): HA 4.370 4.370 4.271 0.099 RESID 39 (R): C 175.500 175.500 175.399 0.101 RESID 39 (R): CA 56.700 56.700 56.468 0.233 RESID 39 (R): CB 31.200 31.200 28.434 2.766 RESID 39 (R): H 8.840 8.840 8.741 0.099 RESID 40 (T): N 113.900 113.900 115.811 -1.911 RESID 40 (T): HA 4.770 4.770 4.465 0.305 RESID 40 (T): C 175.300 175.300 172.914 2.386 RESID 40 (T): CA 59.500 59.500 60.761 -1.261 RESID 40 (T): CB 71.700 71.700 71.233 0.467 RESID 40 (T): H 8.150 8.150 8.285 -0.135 RESID 41 (L): N 123.100 123.100 122.449 0.651 RESID 41 (L): HA 4.470 4.470 4.696 -0.226 RESID 41 (L): C 179.700 179.700 176.740 2.960 RESID 41 (L): CA 54.900 54.900 53.885 1.016 RESID 41 (L): CB 43.000 43.000 42.626 0.374 RESID 41 (L): H 9.480 9.480 8.451 1.029 RESID 42 (T): N 115.100 115.100 118.627 -3.527 RESID 42 (T): HA 4.580 4.580 4.310 0.270 RESID 42 (T): C 175.400 175.400 175.500 -0.100 RESID 42 (T): CA 60.900 60.900 61.094 -0.194 RESID 42 (T): CB 70.600 70.600 70.897 -0.297 RESID 42 (T): H 8.790 8.790 8.387 0.403 RESID 43 (E): N 121.400 121.400 122.745 -1.345 RESID 43 (E): HA 4.020 4.020 3.962 0.059 RESID 43 (E): C 179.100 179.100 178.336 0.764 RESID 43 (E): CA 59.700 59.700 60.347 -0.647 RESID 43 (E): CB 28.900 28.900 29.595 -0.695 RESID 43 (E): H 9.020 9.020 8.955 0.065 RESID 44 (E): N 118.300 118.300 117.839 0.461 RESID 44 (E): HA 4.020 4.020 3.965 0.055 RESID 44 (E): C 179.700 179.700 178.993 0.707 RESID 44 (E): CA 60.200 60.200 59.402 0.798 RESID 44 (E): CB 29.000 29.000 29.190 -0.190 RESID 44 (E): H 8.810 8.810 8.703 0.107 RESID 45 (Q): N 119.300 119.300 118.128 1.172 RESID 45 (Q): HA 4.220 4.220 4.165 0.055 RESID 45 (Q): C 178.500 178.500 178.880 -0.380 RESID 45 (Q): CA 58.300 58.300 58.222 0.077 RESID 45 (Q): CB 29.200 29.200 28.649 0.551 RESID 45 (Q): H 7.800 7.800 7.651 0.149 RESID 46 (V): N 121.000 121.000 121.388 -0.388 RESID 46 (V): HA 3.400 3.400 3.566 -0.166 RESID 46 (V): C 177.500 177.500 178.196 -0.696 RESID 46 (V): CA 67.600 67.600 66.907 0.693 RESID 46 (V): CB 31.300 31.300 31.405 -0.105 RESID 46 (V): H 8.420 8.420 8.463 -0.043 RESID 47 (Q): N 115.900 115.900 117.667 -1.767 RESID 47 (Q): HA 3.890 3.890 4.028 -0.138 RESID 47 (Q): C 178.500 178.500 178.397 0.103 RESID 47 (Q): CA 58.800 58.800 59.084 -0.284 RESID 47 (Q): CB 27.700 27.700 28.396 -0.696 RESID 47 (Q): H 7.470 7.470 8.634 -1.164 RESID 48 (E): N 121.400 121.400 121.568 -0.168 RESID 48 (E): HA 4.120 4.120 4.020 0.100 RESID 48 (E): C 178.500 178.500 178.745 -0.245 RESID 48 (E): CA 59.300 59.300 59.922 -0.622 RESID 48 (E): CB 29.800 29.800 29.481 0.319 RESID 48 (E): H 7.940 7.940 8.180 -0.240 RESID 49 (V): N 120.300 120.300 119.662 0.638 RESID 49 (V): HA 3.590 3.590 3.840 -0.250 RESID 49 (V): CA 67.200 67.200 66.684 0.516 RESID 49 (V): CB 31.500 31.500 31.268 0.232 RESID 49 (V): H 8.580 8.580 8.191 0.389 RESID 50 (V): N 118.700 118.700 117.894 0.806 RESID 50 (V): HA 3.220 3.220 3.687 -0.467 RESID 50 (V): C 178.600 178.600 177.654 0.946 RESID 50 (V): CA 67.500 67.500 66.515 0.985 RESID 50 (V): CB 31.400 31.400 30.596 0.804 RESID 50 (V): H 8.350 8.350 8.311 0.039 RESID 51 (A): N 123.200 123.200 124.159 -0.959 RESID 51 (A): HA 3.830 3.830 4.092 -0.262 RESID 51 (A): C 180.100 180.100 179.480 0.620 RESID 51 (A): CA 55.300 55.300 54.754 0.546 RESID 51 (A): CB 17.700 17.700 18.779 -1.079 RESID 51 (A): H 8.320 8.320 8.254 0.066 RESID 52 (K): N 117.200 117.200 117.203 -0.003 RESID 52 (K): HA 4.120 4.120 4.230 -0.110 RESID 52 (K): C 180.200 180.200 179.222 0.978 RESID 52 (K): CA 59.200 59.200 57.557 1.643 RESID 52 (K): CB 32.700 32.700 32.648 0.052 RESID 52 (K): H 8.170 8.170 7.853 0.317 RESID 53 (L): N 118.600 118.600 119.286 -0.686 RESID 53 (L): HA 3.390 3.390 3.569 -0.179 RESID 53 (L): C 176.300 176.300 178.306 -2.006 RESID 53 (L): CA 56.300 56.300 57.138 -0.838 RESID 53 (L): CB 44.300 44.300 41.640 2.660 RESID 53 (L): H 8.170 8.170 8.311 -0.141 RESID 54 (T): N 103.000 103.000 106.394 -3.394 RESID 54 (T): HA 3.490 3.490 4.069 -0.579 RESID 54 (T): C 173.600 173.600 173.930 -0.330 RESID 54 (T): CA 60.800 60.800 61.130 -0.330 RESID 54 (T): CB 69.700 69.700 67.670 2.030 RESID 54 (T): H 6.990 6.990 7.219 -0.229 RESID 55 (D): N 126.400 126.400 124.023 2.377 RESID 55 (D): HA 4.630 4.630 4.855 -0.225 RESID 55 (D): CA 52.600 52.600 51.267 1.333 RESID 55 (D): CB 42.200 42.200 42.234 -0.034 RESID 55 (D): H 6.900 6.900 7.553 -0.653 RESID 56 (P): HA 4.340 4.340 4.235 0.105 RESID 56 (P): C 178.500 178.500 178.057 0.443 RESID 56 (P): CA 65.100 65.100 64.815 0.285 RESID 56 (P): CB 32.100 32.100 32.026 0.074 RESID 57 (E): N 115.700 115.700 118.595 -2.895 RESID 57 (E): C 176.300 176.300 178.844 -2.544 RESID 57 (E): CA 59.600 59.600 58.185 1.415 RESID 57 (E): CB 29.400 29.400 29.186 0.213 RESID 57 (E): H 8.640 8.640 7.937 0.703 RESID 58 (S): N 115.000 115.000 117.071 -2.071 RESID 58 (S): HA 4.260 4.260 4.292 -0.032 RESID 58 (S): C 177.400 177.400 176.113 1.287 RESID 58 (S): CA 62.900 62.900 61.476 1.424 RESID 58 (S): CB 69.300 69.300 63.338 5.962 RESID 58 (S): H 8.180 8.180 8.181 -0.001 RESID 60 (A): N 123.000 123.000 123.071 -0.071 RESID 60 (A): HA 4.630 4.630 4.350 0.280 RESID 60 (A): C 180.600 180.600 178.565 2.035 RESID 60 (A): CA 53.600 53.600 54.267 -0.667 RESID 60 (A): CB 19.200 19.200 18.527 0.673 RESID 60 (A): H 8.020 8.020 8.305 -0.285 RESID 61 (Q): N 114.000 114.000 117.070 -3.070 RESID 61 (Q): HA 4.020 4.020 4.155 -0.135 RESID 61 (Q): C 176.900 176.900 177.572 -0.672 RESID 61 (Q): CA 54.900 54.900 57.719 -2.819 RESID 61 (Q): CB 28.500 28.500 28.466 0.034 RESID 61 (Q): H 7.500 7.500 7.615 -0.115 RESID 62 (I): N 123.900 123.900 118.901 4.999 RESID 62 (I): HA 3.780 3.780 3.831 -0.051 RESID 62 (I): C 176.800 176.800 177.510 -0.710 RESID 62 (I): CA 65.900 65.900 64.005 1.895 RESID 62 (I): CB 37.700 37.700 37.606 0.094 RESID 62 (I): H 7.240 7.240 7.491 -0.251 RESID 63 (D): N 114.100 114.100 116.515 -2.415 RESID 63 (D): HA 4.810 4.810 4.765 0.045 RESID 63 (D): C 177.500 177.500 176.548 0.952 RESID 63 (D): CA 51.700 51.700 54.152 -2.452 RESID 63 (D): CB 40.300 40.300 43.610 -3.310 RESID 63 (D): H 7.860 7.860 8.136 -0.276 RESID 64 (G): N 104.800 104.800 109.433 -4.633 RESID 64 (G): C 173.400 173.400 173.291 0.109 RESID 64 (G): CA 45.900 45.900 45.491 0.409 RESID 64 (G): H 7.860 7.860 7.791 0.069 RESID 65 (V): N 117.700 117.700 118.406 -0.706 RESID 65 (V): HA 4.500 4.500 4.389 0.111 RESID 65 (V): C 173.300 173.300 173.852 -0.552 RESID 65 (V): CA 60.100 60.100 60.938 -0.838 RESID 65 (V): CB 36.100 36.100 34.917 1.183 RESID 65 (V): H 7.550 7.550 8.108 -0.558 RESID 66 (V): N 129.500 129.500 127.268 2.232 RESID 66 (V): HA 4.730 4.730 4.525 0.205 RESID 66 (V): C 174.300 174.300 174.448 -0.148 RESID 66 (V): CA 61.500 61.500 61.491 0.009 RESID 66 (V): CB 31.800 31.800 33.066 -1.266 RESID 66 (V): H 8.540 8.540 8.491 0.049 RESID 67 (S): N 123.500 123.500 124.217 -0.717 RESID 67 (S): HA 5.510 5.510 4.807 0.703 RESID 67 (S): CA 55.700 55.700 56.793 -1.093 RESID 67 (S): CB 66.100 66.100 65.552 0.548 RESID 67 (S): H 9.370 9.370 8.249 1.121 RESID 68 (K): C 177.100 177.100 178.190 -1.090 RESID 69 (D): N 114.800 114.800 118.870 -4.070 RESID 69 (D): HA 4.450 4.450 4.545 -0.095 RESID 69 (D): C 178.800 178.800 178.301 0.499 RESID 69 (D): CA 56.900 56.900 57.361 -0.461 RESID 69 (D): CB 40.400 40.400 40.252 0.148 RESID 69 (D): H 8.420 8.420 8.570 -0.150 RESID 70 (E): N 120.300 120.300 119.633 0.667 RESID 70 (E): HA 4.150 4.150 4.082 0.068 RESID 70 (E): C 178.000 178.000 178.583 -0.583 RESID 70 (E): CA 59.200 59.200 59.333 -0.133 RESID 70 (E): CB 28.600 28.600 29.157 -0.556 RESID 70 (E): H 7.600 7.600 8.215 -0.615 RESID 71 (I): N 119.100 119.100 120.631 -1.531 RESID 71 (I): HA 3.430 3.430 3.567 -0.137 RESID 71 (I): C 177.300 177.300 177.996 -0.696 RESID 71 (I): CA 67.300 67.300 65.803 1.497 RESID 71 (I): CB 37.800 37.800 37.560 0.240 RESID 71 (I): H 8.050 8.050 7.796 0.254 RESID 72 (E): N 116.200 116.200 119.894 -3.694 RESID 72 (E): HA 3.650 3.650 3.948 -0.298 RESID 72 (E): C 178.000 178.000 179.070 -1.070 RESID 72 (E): CA 61.000 61.000 59.605 1.395 RESID 72 (E): CB 30.200 30.200 29.107 1.093 RESID 72 (E): H 8.460 8.460 8.172 0.288 RESID 73 (K): N 118.600 118.600 120.413 -1.813 RESID 73 (K): C 179.000 179.000 178.932 0.068 RESID 73 (K): CA 59.400 59.400 58.759 0.641 RESID 73 (K): CB 32.600 32.600 32.054 0.546 RESID 73 (K): H 8.020 8.020 7.532 0.488 RESID 74 (F): N 118.500 118.500 118.428 0.072 RESID 74 (F): HA 4.320 4.320 4.223 0.097 RESID 74 (F): C 179.400 179.400 178.390 1.010 RESID 74 (F): CA 61.300 61.300 61.718 -0.417 RESID 74 (F): CB 38.300 38.300 38.873 -0.574 RESID 74 (F): H 8.870 8.870 8.458 0.412 RESID 75 (I): N 119.000 119.000 119.752 -0.752 RESID 75 (I): HA 3.770 3.770 3.591 0.179 RESID 75 (I): C 177.900 177.900 178.400 -0.500 RESID 75 (I): CA 66.800 66.800 65.255 1.545 RESID 75 (I): CB 38.500 38.500 37.714 0.786 RESID 75 (I): H 8.570 8.570 8.319 0.251 RESID 76 (A): N 122.200 122.200 121.646 0.554 RESID 76 (A): HA 4.570 4.570 4.006 0.564 RESID 76 (A): C 181.000 181.000 179.532 1.468 RESID 76 (A): CA 54.600 54.600 55.221 -0.621 RESID 76 (A): CB 18.400 18.400 17.705 0.695 RESID 76 (A): H 8.230 8.230 8.458 -0.228 RESID 77 (D): N 117.200 117.200 118.439 -1.239 RESID 77 (D): HA 4.440 4.440 4.407 0.033 RESID 77 (D): C 177.200 177.200 177.485 -0.285 RESID 77 (D): CA 56.700 56.700 56.872 -0.172 RESID 77 (D): CB 41.100 41.100 41.078 0.022 RESID 77 (D): H 7.900 7.900 7.874 0.026 RESID 78 (V): N 118.100 118.100 118.358 -0.258 RESID 78 (V): HA 3.970 3.970 4.096 -0.126 RESID 78 (V): C 177.800 177.800 174.951 2.849 RESID 78 (V): CA 64.800 64.800 62.161 2.639 RESID 78 (V): CB 32.700 32.700 29.422 3.278 RESID 78 (V): H 7.730 7.730 7.736 -0.006 RESID 79 (T): N 109.800 109.800 111.303 -1.503 RESID 79 (T): HA 4.100 4.100 3.982 0.118 RESID 79 (T): C 175.700 175.700 174.534 1.166 RESID 79 (T): CA 69.400 69.400 64.105 5.295 RESID 79 (T): CB 63.100 63.100 67.829 -4.729 RESID 79 (T): H 8.830 8.830 7.481 1.349 RESID 80 (K): N 115.700 115.700 119.717 -4.017 RESID 80 (K): HA 4.010 4.010 4.042 -0.032 RESID 80 (K): CA 55.700 55.700 57.212 -1.512 RESID 80 (K): CB 28.400 28.400 32.682 -4.282 RESID 80 (K): H 8.440 8.440 7.640 0.800 RESID 81 (D): N 119.600 119.600 117.728 1.872 RESID 81 (D): HA 4.850 4.850 4.224 0.626 RESID 81 (D): C 174.400 174.400 175.320 -0.920 RESID 81 (D): CA 51.200 51.200 57.034 -5.834 RESID 81 (D): CB 44.400 44.400 39.939 4.461 RESID 81 (D): H 8.140 8.140 7.954 0.186 RESID 82 (E): N 120.500 120.500 122.319 -1.819 RESID 82 (E): HA 4.450 4.450 4.710 -0.260 RESID 82 (E): CA 54.200 54.200 53.806 0.395 RESID 82 (E): CB 29.900 29.900 30.326 -0.426 RESID 82 (E): H 8.810 8.810 8.359 0.451 RESID 83 (P): HA 4.650 4.650 4.708 -0.058 RESID 83 (P): C 176.900 176.900 175.861 1.039 RESID 83 (P): CA 62.400 62.400 61.956 0.444 RESID 83 (P): CB 32.600 32.600 32.956 -0.356 RESID 84 (T): N 115.300 115.300 115.515 -0.215 RESID 84 (T): HA 4.590 4.590 4.586 0.004 RESID 84 (T): C 175.000 175.000 174.718 0.282 RESID 84 (T): CA 59.800 59.800 59.455 0.345 RESID 84 (T): CB 71.700 71.700 71.213 0.487 RESID 84 (T): H 9.550 9.550 8.769 0.781 RESID 85 (A): N 124.400 124.400 125.359 -0.959 RESID 85 (A): HA 4.060 4.060 4.060 -0.000 RESID 85 (A): C 180.900 180.900 179.355 1.545 RESID 85 (A): CA 55.300 55.300 55.505 -0.205 RESID 85 (A): CB 18.000 18.000 18.586 -0.586 RESID 85 (A): H 8.970 8.970 8.755 0.215 RESID 86 (Q): N 116.500 116.500 118.143 -1.643 RESID 86 (Q): HA 4.120 4.120 4.013 0.107 RESID 86 (Q): CA 58.900 58.900 59.286 -0.386 RESID 86 (Q): CB 28.100 28.100 28.431 -0.331 RESID 86 (Q): H 8.680 8.680 8.321 0.359 RESID 87 (D): N 122.300 122.300 119.599 2.701 RESID 87 (D): HA 4.600 4.600 4.433 0.167 RESID 87 (D): C 178.200 178.200 178.689 -0.489 RESID 87 (D): CA 57.800 57.800 56.835 0.965 RESID 87 (D): CB 39.700 39.700 40.259 -0.559 RESID 87 (D): H 7.820 7.820 7.746 0.074 RESID 88 (I): N 120.900 120.900 120.802 0.098 RESID 88 (I): HA 3.480 3.480 3.693 -0.213 RESID 88 (I): C 177.800 177.800 178.225 -0.425 RESID 88 (I): CA 65.800 65.800 64.692 1.109 RESID 88 (I): CB 38.300 38.300 37.577 0.723 RESID 88 (I): H 8.160 8.160 8.299 -0.139 RESID 89 (S): N 113.200 113.200 115.442 -2.242 RESID 89 (S): HA 4.240 4.240 4.107 0.133 RESID 89 (S): C 177.200 177.200 176.782 0.418 RESID 89 (S): CA 61.700 61.700 62.071 -0.371 RESID 89 (S): CB 62.700 62.700 63.018 -0.318 RESID 89 (S): H 7.970 7.970 8.129 -0.159 RESID 90 (R): N 123.100 123.100 121.561 1.539 RESID 90 (R): HA 4.110 4.110 4.076 0.034 RESID 90 (R): CA 59.900 59.900 58.873 1.027 RESID 90 (R): CB 31.700 31.700 29.668 2.032 RESID 90 (R): H 8.450 8.450 7.983 0.467 RESID 91 (V): N 119.200 119.200 120.010 -0.810 RESID 91 (V): HA 3.430 3.430 3.638 -0.208 RESID 91 (V): C 177.300 177.300 177.866 -0.566 RESID 91 (V): CA 66.800 66.800 67.341 -0.541 RESID 91 (V): CB 31.700 31.700 31.552 0.148 RESID 91 (V): H 8.140 8.140 8.268 -0.128 RESID 92 (A): N 121.100 121.100 121.316 -0.216 RESID 92 (A): HA 3.960 3.960 4.001 -0.041 RESID 92 (A): C 179.200 179.200 179.813 -0.613 RESID 92 (A): CA 55.900 55.900 55.488 0.412 RESID 92 (A): CB 18.400 18.400 17.938 0.462 RESID 92 (A): H 9.020 9.020 8.500 0.520 RESID 93 (S): N 112.100 112.100 115.042 -2.942 RESID 93 (S): HA 4.240 4.240 4.212 0.028 RESID 93 (S): C 177.300 177.300 176.962 0.338 RESID 93 (S): CA 62.000 62.000 62.170 -0.170 RESID 93 (S): CB 62.700 62.700 62.655 0.045 RESID 93 (S): H 8.730 8.730 8.216 0.514 RESID 94 (R): N 122.500 122.500 121.688 0.812 RESID 94 (R): HA 4.260 4.260 4.170 0.090 RESID 94 (R): C 179.900 179.900 179.035 0.865 RESID 94 (R): CA 57.800 57.800 58.097 -0.297 RESID 94 (R): CB 29.200 29.200 29.580 -0.380 RESID 94 (R): H 7.520 7.520 8.101 -0.581 RESID 95 (L): N 121.500 121.500 119.208 2.292 RESID 95 (L): HA 4.240 4.240 4.338 -0.098 RESID 95 (L): C 179.000 179.000 178.860 0.140 RESID 95 (L): CA 58.100 58.100 58.151 -0.052 RESID 95 (L): CB 41.800 41.800 41.254 0.546 RESID 95 (L): H 8.350 8.350 8.494 -0.144 RESID 96 (A): N 121.900 121.900 119.909 1.991 RESID 96 (A): HA 4.320 4.320 4.199 0.121 RESID 96 (A): C 182.200 182.200 179.980 2.220 RESID 96 (A): CA 55.100 55.100 54.461 0.639 RESID 96 (A): CB 18.000 18.000 18.733 -0.733 RESID 96 (A): H 8.740 8.740 8.091 0.649 RESID 97 (A): N 121.400 121.400 120.071 1.329 RESID 97 (A): HA 4.230 4.230 4.313 -0.083 RESID 97 (A): C 179.200 179.200 179.313 -0.113 RESID 97 (A): CA 54.600 54.600 53.374 1.226 RESID 97 (A): CB 18.000 18.000 18.752 -0.752 RESID 97 (A): H 8.190 8.190 8.376 -0.186 RESID 98 (G): N 103.500 103.500 105.116 -1.616 RESID 98 (G): C 173.700 173.700 174.817 -1.117 RESID 98 (G): CA 44.800 44.800 44.814 -0.014 RESID 98 (G): H 7.710 7.710 7.825 -0.115 RESID 99 (G): N 107.600 107.600 109.199 -1.599 RESID 99 (G): CA 45.200 45.200 44.940 0.260 RESID 99 (G): H 7.710 7.710 7.269 0.441 RESID 100 (W): N 123.600 123.600 122.850 0.750 RESID 100 (W): CB 52.300 52.300 28.021 24.279 RESID 100 (W): H 7.820 7.820 8.039 -0.219 RESID 101 (P): HA 3.930 3.930 4.193 -0.263 RESID 101 (P): C 175.600 175.600 175.636 -0.036 RESID 101 (P): CA 62.600 62.600 63.987 -1.387 RESID 101 (P): CB 34.200 34.200 30.262 3.938 RESID 102 (L): N 122.800 122.800 120.953 1.847 RESID 102 (L): H 8.470 8.470 7.710 0.760 RESID 103 (A): HA 4.660 4.660 4.322 0.338 RESID 103 (A): C 177.100 177.100 177.233 -0.133 RESID 103 (A): CA 51.500 51.500 52.435 -0.935 RESID 103 (A): CB 21.700 21.700 17.835 3.865 RESID 104 (G): N 108.500 108.500 110.494 -1.994 RESID 104 (G): C 173.900 173.900 173.267 0.633 RESID 104 (G): CA 45.900 45.900 45.394 0.506 RESID 104 (G): H 8.700 8.700 8.176 0.524 RESID 105 (V): N 116.700 116.700 120.842 -4.142 RESID 105 (V): HA 4.220 4.220 4.261 -0.041 RESID 105 (V): C 174.700 174.700 174.310 0.390 RESID 105 (V): CA 61.000 61.000 61.849 -0.849 RESID 105 (V): CB 33.100 33.100 33.540 -0.440 RESID 105 (V): H 7.660 7.660 7.785 -0.125 RESID 106 (D): N 125.100 125.100 125.985 -0.885 RESID 106 (D): HA 4.670 4.670 4.927 -0.257 RESID 106 (D): C 176.500 176.500 175.203 1.297 RESID 106 (D): CA 54.000 54.000 53.125 0.875 RESID 106 (D): CB 41.300 41.300 42.684 -1.384 RESID 106 (D): H 8.600 8.600 8.131 0.469 RESID 107 (S): N 117.400 117.400 115.114 2.286 RESID 107 (S): HA 4.320 4.320 4.583 -0.263 RESID 107 (S): C 175.400 175.400 174.239 1.161 RESID 107 (S): CA 59.500 59.500 58.434 1.066 RESID 107 (S): CB 63.200 63.200 63.983 -0.782 RESID 107 (S): H 8.560 8.560 8.479 0.081 RESID 108 (T): N 115.100 115.100 115.818 -0.718 RESID 108 (T): HA 4.260 4.260 4.367 -0.107 RESID 108 (T): C 174.800 174.800 175.723 -0.923 RESID 108 (T): CA 63.000 63.000 62.891 0.109 RESID 108 (T): CB 69.300 69.300 69.557 -0.257 RESID 108 (T): H 8.230 8.230 7.647 0.583 RESID 109 (A): N 125.000 125.000 123.948 1.052 RESID 109 (A): HA 4.360 4.360 4.335 0.025 RESID 109 (A): C 177.500 177.500 176.964 0.536 RESID 109 (A): CA 52.500 52.500 53.506 -1.006 RESID 109 (A): CB 19.100 19.100 19.219 -0.119 RESID 109 (A): H 8.020 8.020 8.225 -0.205 RESID 110 (L): N 119.400 119.400 119.295 0.105 RESID 110 (L): HA 4.350 4.350 4.463 -0.113 RESID 110 (L): C 176.800 176.800 174.943 1.857 RESID 110 (L): CA 55.000 55.000 54.651 0.349 RESID 110 (L): CB 42.000 42.000 42.104 -0.104 RESID 110 (L): H 7.880 7.880 7.598 0.282 RESID 111 (N): N 118.700 118.700 119.757 -1.057 RESID 111 (N): HA 4.730 4.730 4.787 -0.057 RESID 111 (N): C 173.600 173.600 173.931 -0.331 RESID 111 (N): CA 52.900 52.900 52.807 0.093 RESID 111 (N): CB 39.000 39.000 39.738 -0.738 RESID 111 (N): H 8.230 8.230 8.414 -0.184 N HA C CA CB H RESID 11 (T): -4.244 0.341 -0.575 -0.549 0.227 0.386 RESID 12 (L): -2.778 ----- 1.763 0.450 0.169 -0.011 RESID 13 (E): -4.480 -0.371 1.126 1.397 -2.787 0.015 RESID 14 (A): -0.582 ----- ----- 0.557 -0.851 -0.078 RESID 15 (Q): -3.242 0.052 0.137 -0.345 0.067 -0.354 RESID 16 (T): 0.853 ----- -0.359 0.412 0.787 0.444 RESID 17 (Q): -4.903 ----- 0.545 -0.401 1.808 -0.377 RESID 18 (G): -0.759 ----- ----- -1.060 ----- 0.725 RESID 19 (P): ----- -0.065 0.953 1.332 1.486 ----- RESID 20 (G): -0.577 ----- 0.759 0.390 ----- 0.417 RESID 21 (S): -4.908 -0.692 1.040 3.692 -0.051 -0.313 RESID 22 (P): ----- -0.007 1.306 -0.000 2.104 ----- RESID 23 (E): -1.302 -0.173 -0.134 0.516 0.207 0.345 RESID 24 (G): -1.631 ----- -0.716 -0.258 ----- -0.351 RESID 25 (V): 0.351 0.079 ----- 0.309 -0.934 0.491 RESID 27 (P): ----- 0.108 1.293 -0.699 0.465 ----- RESID 28 (T): -7.485 -0.266 0.894 0.231 -1.367 0.029 RESID 29 (D): -1.938 0.122 ----- -1.272 -0.234 -0.331 RESID 30 (R): 0.486 0.331 -0.478 -1.901 0.364 -0.069 RESID 31 (F): 5.529 ----- ----- ----- -2.060 0.437 RESID 32 (P): ----- -0.248 1.681 0.514 0.140 ----- RESID 33 (L): 2.749 -0.336 ----- 1.952 -0.240 0.675 RESID 34 (L): -0.092 -0.075 0.764 0.437 2.836 -0.486 RESID 35 (A): -4.851 -0.119 1.191 0.327 0.792 -0.072 RESID 36 (L): -2.755 -0.632 ----- 2.278 -1.304 0.036 RESID 37 (L): -0.307 0.124 1.072 -0.081 0.484 -0.069 RESID 38 (R): -3.574 -0.110 0.615 1.268 -0.112 0.014 RESID 39 (R): -2.676 0.099 0.101 0.233 2.766 0.099 RESID 40 (T): -1.911 0.305 2.386 -1.261 0.467 -0.135 RESID 41 (L): 0.651 -0.226 2.960 1.016 0.374 1.029 RESID 42 (T): -3.527 0.270 -0.100 -0.194 -0.297 0.403 RESID 43 (E): -1.345 0.059 0.764 -0.647 -0.695 0.065 RESID 44 (E): 0.461 0.055 0.707 0.798 -0.190 0.107 RESID 45 (Q): 1.172 0.055 -0.380 0.077 0.551 0.149 RESID 46 (V): -0.388 -0.166 -0.696 0.693 -0.105 -0.043 RESID 47 (Q): -1.767 -0.138 0.103 -0.284 -0.696 -1.164 RESID 48 (E): -0.168 0.100 -0.245 -0.622 0.319 -0.240 RESID 49 (V): 0.638 -0.250 ----- 0.516 0.232 0.389 RESID 50 (V): 0.806 -0.467 0.946 0.985 0.804 0.039 RESID 51 (A): -0.959 -0.262 0.620 0.546 -1.079 0.066 RESID 52 (K): -0.003 -0.110 0.978 1.643 0.052 0.317 RESID 53 (L): -0.686 -0.179 -2.006 -0.838 2.660 -0.141 RESID 54 (T): -3.394 -0.579 -0.330 -0.330 2.030 -0.229 RESID 55 (D): 2.377 -0.225 ----- 1.333 -0.034 -0.653 RESID 56 (P): ----- 0.105 0.443 0.285 0.074 ----- RESID 57 (E): -2.895 ----- -2.544 1.415 0.213 0.703 RESID 58 (S): -2.071 -0.032 1.287 1.424 5.962 -0.001 RESID 60 (A): -0.071 0.280 2.035 -0.667 0.673 -0.285 RESID 61 (Q): -3.070 -0.135 -0.672 -2.819 0.034 -0.115 RESID 62 (I): 4.999 -0.051 -0.710 1.895 0.094 -0.251 RESID 63 (D): -2.415 0.045 0.952 -2.452 -3.310 -0.276 RESID 64 (G): -4.633 ----- 0.109 0.409 ----- 0.069 RESID 65 (V): -0.706 0.111 -0.552 -0.838 1.183 -0.558 RESID 66 (V): 2.232 0.205 -0.148 0.009 -1.266 0.049 RESID 67 (S): -0.717 0.703 ----- -1.093 0.548 1.121 RESID 68 (K): ----- ----- -1.090 ----- ----- ----- RESID 69 (D): -4.070 -0.095 0.499 -0.461 0.148 -0.150 RESID 70 (E): 0.667 0.068 -0.583 -0.133 -0.556 -0.615 RESID 71 (I): -1.531 -0.137 -0.696 1.497 0.240 0.254 RESID 72 (E): -3.694 -0.298 -1.070 1.395 1.093 0.288 RESID 73 (K): -1.813 ----- 0.068 0.641 0.546 0.488 RESID 74 (F): 0.072 0.097 1.010 -0.417 -0.574 0.412 RESID 75 (I): -0.752 0.179 -0.500 1.545 0.786 0.251 RESID 76 (A): 0.554 0.564 1.468 -0.621 0.695 -0.228 RESID 77 (D): -1.239 0.033 -0.285 -0.172 0.022 0.026 RESID 78 (V): -0.258 -0.126 2.849 2.639 3.278 -0.006 RESID 79 (T): -1.503 0.118 1.166 5.295 -4.729 1.349 RESID 80 (K): -4.017 -0.032 ----- -1.512 -4.282 0.800 RESID 81 (D): 1.872 0.626 -0.920 -5.834 4.461 0.186 RESID 82 (E): -1.819 -0.260 ----- 0.395 -0.426 0.451 RESID 83 (P): ----- -0.058 1.039 0.444 -0.356 ----- RESID 84 (T): -0.215 0.004 0.282 0.345 0.487 0.781 RESID 85 (A): -0.959 -0.000 1.545 -0.205 -0.586 0.215 RESID 86 (Q): -1.643 0.107 ----- -0.386 -0.331 0.359 RESID 87 (D): 2.701 0.167 -0.489 0.965 -0.559 0.074 RESID 88 (I): 0.098 -0.213 -0.425 1.109 0.723 -0.139 RESID 89 (S): -2.242 0.133 0.418 -0.371 -0.318 -0.159 RESID 90 (R): 1.539 0.034 ----- 1.027 2.032 0.467 RESID 91 (V): -0.810 -0.208 -0.566 -0.541 0.148 -0.128 RESID 92 (A): -0.216 -0.041 -0.613 0.412 0.462 0.520 RESID 93 (S): -2.942 0.028 0.338 -0.170 0.045 0.514 RESID 94 (R): 0.812 0.090 0.865 -0.297 -0.380 -0.581 RESID 95 (L): 2.292 -0.098 0.140 -0.052 0.546 -0.144 RESID 96 (A): 1.991 0.121 2.220 0.639 -0.733 0.649 RESID 97 (A): 1.329 -0.083 -0.113 1.226 -0.752 -0.186 RESID 98 (G): -1.616 ----- -1.117 -0.014 ----- -0.115 RESID 99 (G): -1.599 ----- ----- 0.260 ----- 0.441 RESID 100 (W): 0.750 ----- ----- ----- 24.279 -0.219 RESID 101 (P): ----- -0.263 -0.036 -1.387 3.938 ----- RESID 102 (L): 1.847 ----- ----- ----- ----- 0.760 RESID 103 (A): ----- 0.338 -0.133 -0.935 3.865 ----- RESID 104 (G): -1.994 ----- 0.633 0.506 ----- 0.524 RESID 105 (V): -4.142 -0.041 0.390 -0.849 -0.440 -0.125 RESID 106 (D): -0.885 -0.257 1.297 0.875 -1.384 0.469 RESID 107 (S): 2.286 -0.263 1.161 1.066 -0.782 0.081 RESID 108 (T): -0.718 -0.107 -0.923 0.109 -0.257 0.583 RESID 109 (A): 1.052 0.025 0.536 -1.006 -0.119 -0.205 RESID 110 (L): 0.105 -0.113 1.857 0.349 -0.104 0.282 RESID 111 (N): -1.057 -0.057 -0.331 0.093 -0.738 -0.184 DATA CS_STAT_INFO N RMS: 2.417 ppm Count: 90 Average Difference: 0.914 +/- 2.250 ppm DATA CS_STAT_INFO HA RMS: 0.267 ppm Count: 98 Average Difference: -0.017 +/- 0.267 ppm DATA CS_STAT_INFO C RMS: 1.064 ppm Count: 83 Average Difference: -0.342 +/- 1.013 ppm DATA CS_STAT_INFO CA RMS: 1.315 ppm Count: 96 Average Difference: -0.197 +/- 1.307 ppm DATA CS_STAT_INFO CB RMS: 3.011 ppm Count: 90 Average Difference: -0.475 +/- 2.990 ppm DATA CS_STAT_INFO HN RMS: 0.429 ppm Count: 91 Average Difference: -0.109 +/- 0.417 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 10 (G): C 174.100 174.100 172.808 1.292 RESID 10 (G): CA 45.300 45.300 44.931 0.369 RESID 10 (G): H 8.500 8.500 8.235 0.265 RESID 11 (T): N 113.700 113.700 117.439 -3.739 RESID 11 (T): HA 4.350 4.350 4.308 0.042 RESID 11 (T): C 174.700 174.700 175.141 -0.441 RESID 11 (T): CA 62.000 62.000 61.867 0.133 RESID 11 (T): CB 69.800 69.800 69.314 0.486 RESID 11 (T): H 8.100 8.100 8.251 -0.151 RESID 12 (L): N 124.100 124.100 127.588 -3.488 RESID 12 (L): C 177.600 177.600 176.581 1.019 RESID 12 (L): CA 55.400 55.400 54.813 0.587 RESID 12 (L): CB 42.000 42.000 39.624 2.376 RESID 12 (L): H 8.380 8.380 8.804 -0.424 RESID 13 (E): N 121.500 121.500 125.538 -4.038 RESID 13 (E): HA 4.220 4.220 4.550 -0.330 RESID 13 (E): C 176.300 176.300 175.467 0.833 RESID 13 (E): CA 56.900 56.900 56.926 -0.026 RESID 13 (E): CB 29.600 29.600 31.351 -1.751 RESID 13 (E): H 8.440 8.440 8.283 0.157 RESID 14 (A): N 124.300 124.300 128.370 -4.070 RESID 14 (A): CA 52.600 52.600 52.117 0.483 RESID 14 (A): CB 19.000 19.000 19.231 -0.231 RESID 14 (A): H 8.280 8.280 8.474 -0.194 RESID 15 (Q): N 118.700 118.700 120.991 -2.291 RESID 15 (Q): HA 4.400 4.400 4.244 0.156 RESID 15 (Q): C 176.300 176.300 175.159 1.141 RESID 15 (Q): CA 55.800 55.800 55.484 0.316 RESID 15 (Q): CB 29.300 29.300 27.832 1.468 RESID 15 (Q): H 8.360 8.360 8.187 0.173 RESID 16 (T): N 114.800 114.800 123.889 -9.089 RESID 16 (T): C 174.400 174.400 173.540 0.860 RESID 16 (T): CA 62.000 62.000 62.326 -0.326 RESID 16 (T): CB 69.700 69.700 68.620 1.080 RESID 16 (T): H 8.200 8.200 8.164 0.036 RESID 17 (Q): N 122.200 122.200 126.218 -4.018 RESID 17 (Q): C 175.900 175.900 175.264 0.636 RESID 17 (Q): CA 55.500 55.500 54.874 0.626 RESID 17 (Q): CB 29.600 29.600 31.550 -1.950 RESID 17 (Q): H 8.430 8.430 8.025 0.405 RESID 18 (G): N 110.100 110.100 108.925 1.175 RESID 18 (G): CA 44.500 44.500 44.136 0.364 RESID 18 (G): H 8.360 8.360 8.492 -0.132 RESID 19 (P): HA 4.460 4.460 4.387 0.073 RESID 19 (P): C 177.700 177.700 177.485 0.215 RESID 19 (P): CA 63.600 63.600 63.539 0.061 RESID 19 (P): CB 31.900 31.900 30.953 0.947 RESID 20 (G): N 109.600 109.600 113.926 -4.326 RESID 20 (G): C 174.100 174.100 174.190 -0.090 RESID 20 (G): CA 45.200 45.200 44.670 0.530 RESID 20 (G): H 8.630 8.630 8.598 0.032 RESID 21 (S): N 115.300 115.300 114.351 0.949 RESID 21 (S): HA 4.460 4.460 4.153 0.307 RESID 21 (S): C 174.100 174.100 172.590 1.510 RESID 21 (S): CA 58.300 58.300 58.399 -0.099 RESID 21 (S): CB 63.900 63.900 62.011 1.889 RESID 21 (S): H 8.150 8.150 7.939 0.211 RESID 22 (P): HA 4.440 4.440 4.612 -0.172 RESID 22 (P): C 176.800 176.800 175.856 0.944 RESID 22 (P): CA 63.100 63.100 62.251 0.849 RESID 22 (P): CB 32.100 32.100 30.920 1.180 RESID 23 (E): N 120.900 120.900 124.723 -3.823 RESID 23 (E): HA 4.280 4.280 4.095 0.185 RESID 23 (E): C 177.000 177.000 177.001 -0.001 RESID 23 (E): CA 56.600 56.600 57.465 -0.865 RESID 23 (E): CB 30.400 30.400 29.282 1.118 RESID 23 (E): H 8.630 8.630 8.172 0.458 RESID 24 (G): N 109.800 109.800 111.441 -1.641 RESID 24 (G): C 173.600 173.600 174.127 -0.527 RESID 24 (G): CA 45.100 45.100 44.781 0.319 RESID 24 (G): H 8.450 8.450 8.813 -0.363 RESID 25 (V): N 120.600 120.600 119.157 1.443 RESID 25 (V): HA 4.460 4.460 4.580 -0.120 RESID 25 (V): CA 59.700 59.700 58.796 0.904 RESID 25 (V): CB 32.600 32.600 32.463 0.137 RESID 25 (V): H 7.990 7.990 7.346 0.644 RESID 27 (P): HA 4.520 4.520 4.720 -0.200 RESID 27 (P): C 177.200 177.200 176.815 0.385 RESID 27 (P): CA 63.100 63.100 62.623 0.477 RESID 27 (P): CB 32.000 32.000 31.479 0.521 RESID 28 (T): N 113.000 113.000 120.810 -7.810 RESID 28 (T): HA 4.270 4.270 4.056 0.214 RESID 28 (T): C 174.400 174.400 174.635 -0.235 RESID 28 (T): CA 62.000 62.000 65.574 -3.574 RESID 28 (T): CB 69.700 69.700 69.249 0.452 RESID 28 (T): H 8.160 8.160 8.701 -0.541 RESID 29 (D): N 122.100 122.100 118.723 3.377 RESID 29 (D): HA 4.580 4.580 4.661 -0.081 RESID 29 (D): CA 54.300 54.300 55.764 -1.464 RESID 29 (D): CB 40.900 40.900 41.768 -0.868 RESID 29 (D): H 8.290 8.290 8.153 0.137 RESID 30 (R): N 120.300 120.300 118.945 1.355 RESID 30 (R): HA 4.190 4.190 4.332 -0.142 RESID 30 (R): C 175.600 175.600 174.510 1.090 RESID 30 (R): CA 56.200 56.200 56.308 -0.108 RESID 30 (R): CB 30.800 30.800 31.238 -0.438 RESID 30 (R): H 8.070 8.070 8.491 -0.421 RESID 31 (F): N 120.500 120.500 117.938 2.562 RESID 31 (F): CB 38.800 38.800 41.477 -2.677 RESID 31 (F): H 8.240 8.240 7.708 0.532 RESID 32 (P): HA 4.440 4.440 4.641 -0.201 RESID 32 (P): C 177.200 177.200 175.297 1.903 RESID 32 (P): CA 63.400 63.400 63.332 0.068 RESID 32 (P): CB 31.700 31.700 31.973 -0.273 RESID 33 (L): N 121.000 121.000 119.147 1.853 RESID 33 (L): HA 4.330 4.330 4.612 -0.282 RESID 33 (L): CA 55.600 55.600 53.971 1.629 RESID 33 (L): CB 42.100 42.100 43.669 -1.569 RESID 33 (L): H 8.290 8.290 7.455 0.835 RESID 34 (L): N 122.100 122.100 114.737 7.363 RESID 34 (L): HA 4.310 4.310 4.846 -0.536 RESID 34 (L): C 177.300 177.300 176.447 0.853 RESID 34 (L): CA 55.200 55.200 53.941 1.259 RESID 34 (L): CB 41.900 41.900 41.602 0.298 RESID 34 (L): H 8.110 8.110 8.356 -0.246 RESID 35 (A): N 123.400 123.400 123.974 -0.574 RESID 35 (A): HA 4.280 4.280 4.457 -0.177 RESID 35 (A): C 177.600 177.600 176.658 0.942 RESID 35 (A): CA 52.700 52.700 51.497 1.203 RESID 35 (A): CB 18.800 18.800 17.993 0.807 RESID 35 (A): H 8.140 8.140 8.207 -0.067 RESID 36 (L): N 120.000 120.000 123.978 -3.978 RESID 36 (L): HA 4.260 4.260 4.316 -0.056 RESID 36 (L): CA 55.500 55.500 55.092 0.409 RESID 36 (L): CB 42.000 42.000 40.857 1.143 RESID 36 (L): H 7.990 7.990 8.180 -0.190 RESID 37 (L): N 122.700 122.700 125.386 -2.686 RESID 37 (L): HA 4.380 4.380 4.383 -0.003 RESID 37 (L): C 177.100 177.100 176.316 0.784 RESID 37 (L): CA 55.000 55.000 54.699 0.301 RESID 37 (L): CB 42.100 42.100 41.755 0.345 RESID 37 (L): H 8.190 8.190 8.364 -0.174 RESID 38 (R): N 121.600 121.600 119.193 2.407 RESID 38 (R): HA 4.470 4.470 4.572 -0.102 RESID 38 (R): C 176.200 176.200 174.931 1.269 RESID 38 (R): CA 55.100 55.100 55.206 -0.106 RESID 38 (R): CB 31.200 31.200 32.108 -0.908 RESID 38 (R): H 8.040 8.040 7.431 0.609 RESID 39 (R): N 123.600 123.600 119.858 3.742 RESID 39 (R): HA 4.370 4.370 4.448 -0.078 RESID 39 (R): C 175.500 175.500 176.391 -0.891 RESID 39 (R): CA 56.700 56.700 57.585 -0.885 RESID 39 (R): CB 31.200 31.200 30.785 0.415 RESID 39 (R): H 8.840 8.840 8.699 0.141 RESID 40 (T): N 113.900 113.900 113.697 0.203 RESID 40 (T): HA 4.770 4.770 4.271 0.499 RESID 40 (T): C 175.300 175.300 173.966 1.334 RESID 40 (T): CA 59.500 59.500 61.408 -1.908 RESID 40 (T): CB 71.700 71.700 69.211 2.489 RESID 40 (T): H 8.150 8.150 7.881 0.269 RESID 41 (L): N 123.100 123.100 128.257 -5.157 RESID 41 (L): HA 4.470 4.470 4.249 0.221 RESID 41 (L): C 179.700 179.700 177.246 2.454 RESID 41 (L): CA 54.900 54.900 54.838 0.062 RESID 41 (L): CB 43.000 43.000 40.364 2.636 RESID 41 (L): H 9.480 9.480 8.748 0.732 RESID 42 (T): N 115.100 115.100 119.201 -4.101 RESID 42 (T): HA 4.580 4.580 4.251 0.329 RESID 42 (T): C 175.400 175.400 175.791 -0.391 RESID 42 (T): CA 60.900 60.900 60.904 -0.004 RESID 42 (T): CB 70.600 70.600 70.753 -0.153 RESID 42 (T): H 8.790 8.790 7.808 0.982 RESID 43 (E): N 121.400 121.400 122.686 -1.286 RESID 43 (E): HA 4.020 4.020 3.997 0.023 RESID 43 (E): C 179.100 179.100 178.283 0.817 RESID 43 (E): CA 59.700 59.700 59.905 -0.205 RESID 43 (E): CB 28.900 28.900 29.600 -0.700 RESID 43 (E): H 9.020 9.020 9.022 -0.002 RESID 44 (E): N 118.300 118.300 118.775 -0.475 RESID 44 (E): HA 4.020 4.020 4.037 -0.017 RESID 44 (E): C 179.700 179.700 178.947 0.753 RESID 44 (E): CA 60.200 60.200 59.826 0.374 RESID 44 (E): CB 29.000 29.000 29.255 -0.255 RESID 44 (E): H 8.810 8.810 8.026 0.784 RESID 45 (Q): N 119.300 119.300 117.950 1.350 RESID 45 (Q): HA 4.220 4.220 4.091 0.129 RESID 45 (Q): C 178.500 178.500 178.692 -0.192 RESID 45 (Q): CA 58.300 58.300 58.734 -0.434 RESID 45 (Q): CB 29.200 29.200 28.125 1.075 RESID 45 (Q): H 7.800 7.800 7.698 0.102 RESID 46 (V): N 121.000 121.000 120.832 0.168 RESID 46 (V): HA 3.400 3.400 3.655 -0.255 RESID 46 (V): C 177.500 177.500 178.327 -0.827 RESID 46 (V): CA 67.600 67.600 66.502 1.097 RESID 46 (V): CB 31.300 31.300 30.917 0.383 RESID 46 (V): H 8.420 8.420 8.590 -0.170 RESID 47 (Q): N 115.900 115.900 117.745 -1.845 RESID 47 (Q): HA 3.890 3.890 3.950 -0.060 RESID 47 (Q): C 178.500 178.500 178.401 0.099 RESID 47 (Q): CA 58.800 58.800 59.146 -0.346 RESID 47 (Q): CB 27.700 27.700 28.346 -0.646 RESID 47 (Q): H 7.470 7.470 8.324 -0.854 RESID 48 (E): N 121.400 121.400 121.147 0.253 RESID 48 (E): HA 4.120 4.120 4.035 0.085 RESID 48 (E): C 178.500 178.500 178.899 -0.399 RESID 48 (E): CA 59.300 59.300 59.794 -0.494 RESID 48 (E): CB 29.800 29.800 29.509 0.291 RESID 48 (E): H 7.940 7.940 8.163 -0.223 RESID 49 (V): N 120.300 120.300 119.731 0.569 RESID 49 (V): HA 3.590 3.590 3.636 -0.046 RESID 49 (V): CA 67.200 67.200 66.102 1.098 RESID 49 (V): CB 31.500 31.500 31.049 0.451 RESID 49 (V): H 8.580 8.580 8.183 0.397 RESID 50 (V): N 118.700 118.700 120.600 -1.900 RESID 50 (V): HA 3.220 3.220 3.573 -0.353 RESID 50 (V): C 178.600 178.600 177.748 0.852 RESID 50 (V): CA 67.500 67.500 67.004 0.496 RESID 50 (V): CB 31.400 31.400 30.752 0.648 RESID 50 (V): H 8.350 8.350 8.085 0.265 RESID 51 (A): N 123.200 123.200 122.272 0.928 RESID 51 (A): HA 3.830 3.830 4.066 -0.236 RESID 51 (A): C 180.100 180.100 179.603 0.497 RESID 51 (A): CA 55.300 55.300 54.942 0.358 RESID 51 (A): CB 17.700 17.700 18.424 -0.723 RESID 51 (A): H 8.320 8.320 8.301 0.019 RESID 52 (K): N 117.200 117.200 119.371 -2.171 RESID 52 (K): HA 4.120 4.120 4.021 0.099 RESID 52 (K): C 180.200 180.200 179.109 1.091 RESID 52 (K): CA 59.200 59.200 58.289 0.911 RESID 52 (K): CB 32.700 32.700 31.947 0.753 RESID 52 (K): H 8.170 8.170 7.862 0.308 RESID 53 (L): N 118.600 118.600 119.128 -0.528 RESID 53 (L): HA 3.390 3.390 3.868 -0.478 RESID 53 (L): C 176.300 176.300 178.277 -1.977 RESID 53 (L): CA 56.300 56.300 57.350 -1.050 RESID 53 (L): CB 44.300 44.300 41.753 2.547 RESID 53 (L): H 8.170 8.170 8.233 -0.063 RESID 54 (T): N 103.000 103.000 108.312 -5.312 RESID 54 (T): HA 3.490 3.490 4.133 -0.643 RESID 54 (T): C 173.600 173.600 174.522 -0.922 RESID 54 (T): CA 60.800 60.800 63.442 -2.642 RESID 54 (T): CB 69.700 69.700 68.608 1.092 RESID 54 (T): H 6.990 6.990 7.650 -0.660 RESID 55 (D): N 126.400 126.400 123.997 2.403 RESID 55 (D): HA 4.630 4.630 4.946 -0.316 RESID 55 (D): CA 52.600 52.600 51.068 1.532 RESID 55 (D): CB 42.200 42.200 42.656 -0.456 RESID 55 (D): H 6.900 6.900 7.675 -0.775 RESID 56 (P): HA 4.340 4.340 4.327 0.013 RESID 56 (P): C 178.500 178.500 178.786 -0.286 RESID 56 (P): CA 65.100 65.100 65.086 0.014 RESID 56 (P): CB 32.100 32.100 32.515 -0.415 RESID 57 (E): N 115.700 115.700 118.748 -3.048 RESID 57 (E): C 176.300 176.300 178.944 -2.644 RESID 57 (E): CA 59.600 59.600 58.693 0.907 RESID 57 (E): CB 29.400 29.400 29.451 -0.051 RESID 57 (E): H 8.640 8.640 7.947 0.693 RESID 58 (S): N 115.000 115.000 115.574 -0.574 RESID 58 (S): HA 4.260 4.260 4.226 0.034 RESID 58 (S): C 177.400 177.400 177.068 0.332 RESID 58 (S): CA 62.900 62.900 62.022 0.878 RESID 58 (S): CB 69.300 69.300 63.048 6.252 RESID 58 (S): H 8.180 8.180 8.632 -0.452 RESID 60 (A): N 123.000 123.000 124.775 -1.775 RESID 60 (A): HA 4.630 4.630 4.133 0.497 RESID 60 (A): C 180.600 180.600 179.069 1.531 RESID 60 (A): CA 53.600 53.600 54.465 -0.865 RESID 60 (A): CB 19.200 19.200 18.249 0.951 RESID 60 (A): H 8.020 8.020 7.712 0.308 RESID 61 (Q): N 114.000 114.000 116.577 -2.577 RESID 61 (Q): HA 4.020 4.020 4.116 -0.096 RESID 61 (Q): C 176.900 176.900 177.684 -0.784 RESID 61 (Q): CA 54.900 54.900 57.436 -2.536 RESID 61 (Q): CB 28.500 28.500 28.262 0.238 RESID 61 (Q): H 7.500 7.500 7.809 -0.309 RESID 62 (I): N 123.900 123.900 118.020 5.880 RESID 62 (I): HA 3.780 3.780 3.826 -0.046 RESID 62 (I): C 176.800 176.800 177.522 -0.722 RESID 62 (I): CA 65.900 65.900 63.267 2.633 RESID 62 (I): CB 37.700 37.700 37.310 0.390 RESID 62 (I): H 7.240 7.240 7.467 -0.227 RESID 63 (D): N 114.100 114.100 116.915 -2.815 RESID 63 (D): HA 4.810 4.810 4.744 0.066 RESID 63 (D): C 177.500 177.500 176.626 0.874 RESID 63 (D): CA 51.700 51.700 54.176 -2.476 RESID 63 (D): CB 40.300 40.300 43.179 -2.879 RESID 63 (D): H 7.860 7.860 7.772 0.088 RESID 64 (G): N 104.800 104.800 107.362 -2.562 RESID 64 (G): C 173.400 173.400 174.079 -0.679 RESID 64 (G): CA 45.900 45.900 46.126 -0.226 RESID 64 (G): H 7.860 7.860 8.085 -0.225 RESID 65 (V): N 117.700 117.700 120.355 -2.655 RESID 65 (V): HA 4.500 4.500 4.260 0.240 RESID 65 (V): C 173.300 173.300 174.748 -1.448 RESID 65 (V): CA 60.100 60.100 61.243 -1.143 RESID 65 (V): CB 36.100 36.100 35.509 0.591 RESID 65 (V): H 7.550 7.550 7.445 0.105 RESID 66 (V): N 129.500 129.500 126.714 2.786 RESID 66 (V): HA 4.730 4.730 4.189 0.541 RESID 66 (V): C 174.300 174.300 175.145 -0.845 RESID 66 (V): CA 61.500 61.500 62.618 -1.118 RESID 66 (V): CB 31.800 31.800 31.921 -0.121 RESID 66 (V): H 8.540 8.540 8.255 0.285 RESID 67 (S): N 123.500 123.500 123.478 0.022 RESID 67 (S): HA 5.510 5.510 4.840 0.670 RESID 67 (S): CA 55.700 55.700 57.236 -1.536 RESID 67 (S): CB 66.100 66.100 65.923 0.177 RESID 67 (S): H 9.370 9.370 8.206 1.164 RESID 68 (K): C 177.100 177.100 177.799 -0.699 RESID 69 (D): N 114.800 114.800 120.491 -5.691 RESID 69 (D): HA 4.450 4.450 4.579 -0.129 RESID 69 (D): C 178.800 178.800 177.934 0.866 RESID 69 (D): CA 56.900 56.900 56.806 0.094 RESID 69 (D): CB 40.400 40.400 40.525 -0.125 RESID 69 (D): H 8.420 8.420 8.534 -0.114 RESID 70 (E): N 120.300 120.300 119.152 1.148 RESID 70 (E): HA 4.150 4.150 4.005 0.145 RESID 70 (E): C 178.000 178.000 178.856 -0.856 RESID 70 (E): CA 59.200 59.200 59.301 -0.101 RESID 70 (E): CB 28.600 28.600 29.343 -0.743 RESID 70 (E): H 7.600 7.600 8.190 -0.590 RESID 71 (I): N 119.100 119.100 121.267 -2.167 RESID 71 (I): HA 3.430 3.430 3.770 -0.340 RESID 71 (I): C 177.300 177.300 178.202 -0.902 RESID 71 (I): CA 67.300 67.300 65.297 2.002 RESID 71 (I): CB 37.800 37.800 37.888 -0.088 RESID 71 (I): H 8.050 8.050 7.531 0.519 RESID 72 (E): N 116.200 116.200 119.439 -3.239 RESID 72 (E): HA 3.650 3.650 3.942 -0.292 RESID 72 (E): C 178.000 178.000 179.032 -1.032 RESID 72 (E): CA 61.000 61.000 59.550 1.450 RESID 72 (E): CB 30.200 30.200 29.083 1.117 RESID 72 (E): H 8.460 8.460 7.939 0.521 RESID 73 (K): N 118.600 118.600 120.206 -1.606 RESID 73 (K): C 179.000 179.000 178.941 0.059 RESID 73 (K): CA 59.400 59.400 58.568 0.832 RESID 73 (K): CB 32.600 32.600 31.936 0.664 RESID 73 (K): H 8.020 8.020 8.267 -0.247 RESID 74 (F): N 118.500 118.500 118.886 -0.386 RESID 74 (F): HA 4.320 4.320 4.238 0.082 RESID 74 (F): C 179.400 179.400 178.322 1.078 RESID 74 (F): CA 61.300 61.300 61.763 -0.463 RESID 74 (F): CB 38.300 38.300 38.852 -0.552 RESID 74 (F): H 8.870 8.870 8.069 0.801 RESID 75 (I): N 119.000 119.000 119.812 -0.812 RESID 75 (I): HA 3.770 3.770 3.563 0.207 RESID 75 (I): C 177.900 177.900 178.493 -0.593 RESID 75 (I): CA 66.800 66.800 65.417 1.383 RESID 75 (I): CB 38.500 38.500 37.621 0.879 RESID 75 (I): H 8.570 8.570 8.363 0.207 RESID 76 (A): N 122.200 122.200 121.325 0.875 RESID 76 (A): HA 4.570 4.570 3.988 0.582 RESID 76 (A): C 181.000 181.000 179.325 1.675 RESID 76 (A): CA 54.600 54.600 54.934 -0.334 RESID 76 (A): CB 18.400 18.400 17.934 0.466 RESID 76 (A): H 8.230 8.230 8.186 0.044 RESID 77 (D): N 117.200 117.200 117.933 -0.733 RESID 77 (D): HA 4.440 4.440 4.453 -0.013 RESID 77 (D): C 177.200 177.200 177.226 -0.026 RESID 77 (D): CA 56.700 56.700 56.249 0.451 RESID 77 (D): CB 41.100 41.100 41.287 -0.187 RESID 77 (D): H 7.900 7.900 7.757 0.143 RESID 78 (V): N 118.100 118.100 118.484 -0.384 RESID 78 (V): HA 3.970 3.970 4.088 -0.118 RESID 78 (V): C 177.800 177.800 174.736 3.064 RESID 78 (V): CA 64.800 64.800 62.407 2.393 RESID 78 (V): CB 32.700 32.700 30.894 1.806 RESID 78 (V): H 7.730 7.730 7.513 0.217 RESID 79 (T): N 109.800 109.800 110.143 -0.343 RESID 79 (T): HA 4.100 4.100 3.942 0.158 RESID 79 (T): C 175.700 175.700 174.487 1.213 RESID 79 (T): CA 69.400 69.400 64.050 5.350 RESID 79 (T): CB 63.100 63.100 67.633 -4.534 RESID 79 (T): H 8.830 8.830 7.364 1.466 RESID 80 (K): N 115.700 115.700 120.510 -4.810 RESID 80 (K): HA 4.010 4.010 4.265 -0.255 RESID 80 (K): CA 55.700 55.700 57.517 -1.817 RESID 80 (K): CB 28.400 28.400 32.829 -4.429 RESID 80 (K): H 8.440 8.440 7.497 0.943 RESID 81 (D): N 119.600 119.600 116.721 2.879 RESID 81 (D): HA 4.850 4.850 4.356 0.494 RESID 81 (D): C 174.400 174.400 175.350 -0.950 RESID 81 (D): CA 51.200 51.200 56.756 -5.556 RESID 81 (D): CB 44.400 44.400 40.306 4.094 RESID 81 (D): H 8.140 8.140 8.248 -0.108 RESID 82 (E): N 120.500 120.500 120.258 0.242 RESID 82 (E): HA 4.450 4.450 4.802 -0.352 RESID 82 (E): CA 54.200 54.200 53.655 0.545 RESID 82 (E): CB 29.900 29.900 30.682 -0.782 RESID 82 (E): H 8.810 8.810 8.021 0.789 RESID 83 (P): HA 4.650 4.650 4.842 -0.192 RESID 83 (P): C 176.900 176.900 176.304 0.596 RESID 83 (P): CA 62.400 62.400 62.313 0.087 RESID 83 (P): CB 32.600 32.600 30.844 1.756 RESID 84 (T): N 115.300 115.300 117.616 -2.316 RESID 84 (T): HA 4.590 4.590 4.412 0.178 RESID 84 (T): C 175.000 175.000 175.632 -0.632 RESID 84 (T): CA 59.800 59.800 59.728 0.072 RESID 84 (T): CB 71.700 71.700 71.129 0.571 RESID 84 (T): H 9.550 9.550 8.569 0.981 RESID 85 (A): N 124.400 124.400 126.819 -2.419 RESID 85 (A): HA 4.060 4.060 4.063 -0.003 RESID 85 (A): C 180.900 180.900 179.516 1.384 RESID 85 (A): CA 55.300 55.300 55.449 -0.149 RESID 85 (A): CB 18.000 18.000 18.498 -0.498 RESID 85 (A): H 8.970 8.970 8.834 0.136 RESID 86 (Q): N 116.500 116.500 118.257 -1.757 RESID 86 (Q): HA 4.120 4.120 3.986 0.134 RESID 86 (Q): CA 58.900 58.900 59.351 -0.451 RESID 86 (Q): CB 28.100 28.100 28.396 -0.296 RESID 86 (Q): H 8.680 8.680 7.955 0.725 RESID 87 (D): N 122.300 122.300 120.437 1.863 RESID 87 (D): HA 4.600 4.600 4.394 0.206 RESID 87 (D): C 178.200 178.200 178.817 -0.617 RESID 87 (D): CA 57.800 57.800 57.401 0.399 RESID 87 (D): CB 39.700 39.700 40.477 -0.777 RESID 87 (D): H 7.820 7.820 7.689 0.131 RESID 88 (I): N 120.900 120.900 119.776 1.124 RESID 88 (I): HA 3.480 3.480 3.734 -0.254 RESID 88 (I): C 177.800 177.800 178.171 -0.371 RESID 88 (I): CA 65.800 65.800 64.657 1.143 RESID 88 (I): CB 38.300 38.300 37.767 0.533 RESID 88 (I): H 8.160 8.160 8.192 -0.032 RESID 89 (S): N 113.200 113.200 115.352 -2.152 RESID 89 (S): HA 4.240 4.240 4.113 0.127 RESID 89 (S): C 177.200 177.200 176.774 0.426 RESID 89 (S): CA 61.700 61.700 62.100 -0.400 RESID 89 (S): CB 62.700 62.700 63.019 -0.319 RESID 89 (S): H 7.970 7.970 8.236 -0.266 RESID 90 (R): N 123.100 123.100 121.284 1.816 RESID 90 (R): HA 4.110 4.110 4.002 0.108 RESID 90 (R): CA 59.900 59.900 59.510 0.391 RESID 90 (R): CB 31.700 31.700 30.297 1.403 RESID 90 (R): H 8.450 8.450 8.058 0.392 RESID 91 (V): N 119.200 119.200 119.959 -0.759 RESID 91 (V): HA 3.430 3.430 3.603 -0.173 RESID 91 (V): C 177.300 177.300 177.842 -0.542 RESID 91 (V): CA 66.800 66.800 66.531 0.269 RESID 91 (V): CB 31.700 31.700 31.610 0.090 RESID 91 (V): H 8.140 8.140 8.174 -0.034 RESID 92 (A): N 121.100 121.100 120.956 0.144 RESID 92 (A): HA 3.960 3.960 3.963 -0.003 RESID 92 (A): C 179.200 179.200 179.676 -0.476 RESID 92 (A): CA 55.900 55.900 55.287 0.613 RESID 92 (A): CB 18.400 18.400 17.975 0.425 RESID 92 (A): H 9.020 9.020 8.439 0.581 RESID 93 (S): N 112.100 112.100 113.960 -1.860 RESID 93 (S): HA 4.240 4.240 4.154 0.086 RESID 93 (S): C 177.300 177.300 176.893 0.407 RESID 93 (S): CA 62.000 62.000 61.828 0.172 RESID 93 (S): CB 62.700 62.700 63.165 -0.465 RESID 93 (S): H 8.730 8.730 8.119 0.611 RESID 94 (R): N 122.500 122.500 121.136 1.364 RESID 94 (R): HA 4.260 4.260 4.135 0.125 RESID 94 (R): C 179.900 179.900 179.004 0.896 RESID 94 (R): CA 57.800 57.800 58.097 -0.297 RESID 94 (R): CB 29.200 29.200 29.595 -0.395 RESID 94 (R): H 7.520 7.520 8.045 -0.525 RESID 95 (L): N 121.500 121.500 118.133 3.367 RESID 95 (L): HA 4.240 4.240 4.143 0.097 RESID 95 (L): C 179.000 179.000 178.832 0.168 RESID 95 (L): CA 58.100 58.100 58.169 -0.069 RESID 95 (L): CB 41.800 41.800 40.570 1.230 RESID 95 (L): H 8.350 8.350 8.178 0.172 RESID 96 (A): N 121.900 121.900 121.784 0.116 RESID 96 (A): HA 4.320 4.320 3.959 0.361 RESID 96 (A): C 182.200 182.200 179.049 3.151 RESID 96 (A): CA 55.100 55.100 54.800 0.300 RESID 96 (A): CB 18.000 18.000 18.280 -0.280 RESID 96 (A): H 8.740 8.740 8.120 0.620 RESID 97 (A): N 121.400 121.400 120.086 1.314 RESID 97 (A): HA 4.230 4.230 4.166 0.064 RESID 97 (A): C 179.200 179.200 180.059 -0.859 RESID 97 (A): CA 54.600 54.600 54.275 0.325 RESID 97 (A): CB 18.000 18.000 18.695 -0.695 RESID 97 (A): H 8.190 8.190 7.988 0.202 RESID 98 (G): N 103.500 103.500 107.306 -3.806 RESID 98 (G): C 173.700 173.700 175.271 -1.571 RESID 98 (G): CA 44.800 44.800 46.261 -1.461 RESID 98 (G): H 7.710 7.710 8.335 -0.625 RESID 99 (G): N 107.600 107.600 108.747 -1.147 RESID 99 (G): CA 45.200 45.200 43.346 1.853 RESID 99 (G): H 7.710 7.710 7.498 0.212 RESID 100 (W): N 123.600 123.600 122.541 1.059 RESID 100 (W): CB 52.300 52.300 28.183 24.117 RESID 100 (W): H 7.820 7.820 7.642 0.178 RESID 101 (P): HA 3.930 3.930 4.357 -0.427 RESID 101 (P): C 175.600 175.600 175.572 0.028 RESID 101 (P): CA 62.600 62.600 63.386 -0.786 RESID 101 (P): CB 34.200 34.200 32.633 1.567 RESID 102 (L): N 122.800 122.800 120.221 2.579 RESID 102 (L): H 8.470 8.470 7.506 0.964 RESID 103 (A): HA 4.660 4.660 4.428 0.232 RESID 103 (A): C 177.100 177.100 177.635 -0.535 RESID 103 (A): CA 51.500 51.500 52.343 -0.843 RESID 103 (A): CB 21.700 21.700 17.500 4.200 RESID 104 (G): N 108.500 108.500 110.083 -1.583 RESID 104 (G): C 173.900 173.900 173.700 0.200 RESID 104 (G): CA 45.900 45.900 45.461 0.439 RESID 104 (G): H 8.700 8.700 8.182 0.518 RESID 105 (V): N 116.700 116.700 118.870 -2.170 RESID 105 (V): HA 4.220 4.220 4.269 -0.049 RESID 105 (V): C 174.700 174.700 175.224 -0.524 RESID 105 (V): CA 61.000 61.000 61.759 -0.759 RESID 105 (V): CB 33.100 33.100 32.314 0.786 RESID 105 (V): H 7.660 7.660 7.463 0.197 RESID 106 (D): N 125.100 125.100 126.506 -1.406 RESID 106 (D): HA 4.670 4.670 4.811 -0.141 RESID 106 (D): C 176.500 176.500 175.502 0.998 RESID 106 (D): CA 54.000 54.000 53.504 0.496 RESID 106 (D): CB 41.300 41.300 42.672 -1.372 RESID 106 (D): H 8.600 8.600 8.397 0.203 RESID 107 (S): N 117.400 117.400 120.147 -2.747 RESID 107 (S): HA 4.320 4.320 4.393 -0.073 RESID 107 (S): C 175.400 175.400 176.291 -0.891 RESID 107 (S): CA 59.500 59.500 60.035 -0.535 RESID 107 (S): CB 63.200 63.200 64.066 -0.866 RESID 107 (S): H 8.560 8.560 8.847 -0.287 RESID 108 (T): N 115.100 115.100 115.569 -0.469 RESID 108 (T): HA 4.260 4.260 4.084 0.176 RESID 108 (T): C 174.800 174.800 175.209 -0.409 RESID 108 (T): CA 63.000 63.000 64.098 -1.098 RESID 108 (T): CB 69.300 69.300 68.300 1.000 RESID 108 (T): H 8.230 8.230 7.830 0.400 RESID 109 (A): N 125.000 125.000 122.224 2.776 RESID 109 (A): HA 4.360 4.360 4.504 -0.144 RESID 109 (A): C 177.500 177.500 176.804 0.696 RESID 109 (A): CA 52.500 52.500 51.220 1.280 RESID 109 (A): CB 19.100 19.100 19.569 -0.469 RESID 109 (A): H 8.020 8.020 8.141 -0.121 RESID 110 (L): N 119.400 119.400 120.654 -1.254 RESID 110 (L): HA 4.350 4.350 4.387 -0.037 RESID 110 (L): C 176.800 176.800 174.472 2.328 RESID 110 (L): CA 55.000 55.000 54.494 0.506 RESID 110 (L): CB 42.000 42.000 41.454 0.546 RESID 110 (L): H 7.880 7.880 7.463 0.417 RESID 111 (N): N 118.700 118.700 114.740 3.960 RESID 111 (N): HA 4.730 4.730 4.796 -0.066 RESID 111 (N): C 173.600 173.600 173.631 -0.031 RESID 111 (N): CA 52.900 52.900 52.609 0.291 RESID 111 (N): CB 39.000 39.000 39.139 -0.139 RESID 111 (N): H 8.230 8.230 7.670 0.560 N HA C CA CB H RESID 11 (T): -3.739 0.042 -0.441 0.133 0.486 -0.151 RESID 12 (L): -3.488 ----- 1.019 0.587 2.376 -0.424 RESID 13 (E): -4.038 -0.330 0.833 -0.026 -1.751 0.157 RESID 14 (A): -4.070 ----- ----- 0.483 -0.231 -0.194 RESID 15 (Q): -2.291 0.156 1.141 0.316 1.468 0.173 RESID 16 (T): -9.089 ----- 0.860 -0.326 1.080 0.036 RESID 17 (Q): -4.018 ----- 0.636 0.626 -1.950 0.405 RESID 18 (G): 1.175 ----- ----- 0.364 ----- -0.132 RESID 19 (P): ----- 0.073 0.215 0.061 0.947 ----- RESID 20 (G): -4.326 ----- -0.090 0.530 ----- 0.032 RESID 21 (S): 0.949 0.307 1.510 -0.099 1.889 0.211 RESID 22 (P): ----- -0.172 0.944 0.849 1.180 ----- RESID 23 (E): -3.823 0.185 -0.001 -0.865 1.118 0.458 RESID 24 (G): -1.641 ----- -0.527 0.319 ----- -0.363 RESID 25 (V): 1.443 -0.120 ----- 0.904 0.137 0.644 RESID 27 (P): ----- -0.200 0.385 0.477 0.521 ----- RESID 28 (T): -7.810 0.214 -0.235 -3.574 0.452 -0.541 RESID 29 (D): 3.377 -0.081 ----- -1.464 -0.868 0.137 RESID 30 (R): 1.355 -0.142 1.090 -0.108 -0.438 -0.421 RESID 31 (F): 2.562 ----- ----- ----- -2.677 0.532 RESID 32 (P): ----- -0.201 1.903 0.068 -0.273 ----- RESID 33 (L): 1.853 -0.282 ----- 1.629 -1.569 0.835 RESID 34 (L): 7.363 -0.536 0.853 1.259 0.298 -0.246 RESID 35 (A): -0.574 -0.177 0.942 1.203 0.807 -0.067 RESID 36 (L): -3.978 -0.056 ----- 0.409 1.143 -0.190 RESID 37 (L): -2.686 -0.003 0.784 0.301 0.345 -0.174 RESID 38 (R): 2.407 -0.102 1.269 -0.106 -0.908 0.609 RESID 39 (R): 3.742 -0.078 -0.891 -0.885 0.415 0.141 RESID 40 (T): 0.203 0.499 1.334 -1.908 2.489 0.269 RESID 41 (L): -5.157 0.221 2.454 0.062 2.636 0.732 RESID 42 (T): -4.101 0.329 -0.391 -0.004 -0.153 0.982 RESID 43 (E): -1.286 0.023 0.817 -0.205 -0.700 -0.002 RESID 44 (E): -0.475 -0.017 0.753 0.374 -0.255 0.784 RESID 45 (Q): 1.350 0.129 -0.192 -0.434 1.075 0.102 RESID 46 (V): 0.168 -0.255 -0.827 1.097 0.383 -0.170 RESID 47 (Q): -1.845 -0.060 0.099 -0.346 -0.646 -0.854 RESID 48 (E): 0.253 0.085 -0.399 -0.494 0.291 -0.223 RESID 49 (V): 0.569 -0.046 ----- 1.098 0.451 0.397 RESID 50 (V): -1.900 -0.353 0.852 0.496 0.648 0.265 RESID 51 (A): 0.928 -0.236 0.497 0.358 -0.723 0.019 RESID 52 (K): -2.171 0.099 1.091 0.911 0.753 0.308 RESID 53 (L): -0.528 -0.478 -1.977 -1.050 2.547 -0.063 RESID 54 (T): -5.312 -0.643 -0.922 -2.642 1.092 -0.660 RESID 55 (D): 2.403 -0.316 ----- 1.532 -0.456 -0.775 RESID 56 (P): ----- 0.013 -0.286 0.014 -0.415 ----- RESID 57 (E): -3.048 ----- -2.644 0.907 -0.051 0.693 RESID 58 (S): -0.574 0.034 0.332 0.878 6.252 -0.452 RESID 60 (A): -1.775 0.497 1.531 -0.865 0.951 0.308 RESID 61 (Q): -2.577 -0.096 -0.784 -2.536 0.238 -0.309 RESID 62 (I): 5.880 -0.046 -0.722 2.633 0.390 -0.227 RESID 63 (D): -2.815 0.066 0.874 -2.476 -2.879 0.088 RESID 64 (G): -2.562 ----- -0.679 -0.226 ----- -0.225 RESID 65 (V): -2.655 0.240 -1.448 -1.143 0.591 0.105 RESID 66 (V): 2.786 0.541 -0.845 -1.118 -0.121 0.285 RESID 67 (S): 0.022 0.670 ----- -1.536 0.177 1.164 RESID 68 (K): ----- ----- -0.699 ----- ----- ----- RESID 69 (D): -5.691 -0.129 0.866 0.094 -0.125 -0.114 RESID 70 (E): 1.148 0.145 -0.856 -0.101 -0.743 -0.590 RESID 71 (I): -2.167 -0.340 -0.902 2.002 -0.088 0.519 RESID 72 (E): -3.239 -0.292 -1.032 1.450 1.117 0.521 RESID 73 (K): -1.606 ----- 0.059 0.832 0.664 -0.247 RESID 74 (F): -0.386 0.082 1.078 -0.463 -0.552 0.801 RESID 75 (I): -0.812 0.207 -0.593 1.383 0.879 0.207 RESID 76 (A): 0.875 0.582 1.675 -0.334 0.466 0.044 RESID 77 (D): -0.733 -0.013 -0.026 0.451 -0.187 0.143 RESID 78 (V): -0.384 -0.118 3.064 2.393 1.806 0.217 RESID 79 (T): -0.343 0.158 1.213 5.350 -4.534 1.466 RESID 80 (K): -4.810 -0.255 ----- -1.817 -4.429 0.943 RESID 81 (D): 2.879 0.494 -0.950 -5.556 4.094 -0.108 RESID 82 (E): 0.242 -0.352 ----- 0.545 -0.782 0.789 RESID 83 (P): ----- -0.192 0.596 0.087 1.756 ----- RESID 84 (T): -2.316 0.178 -0.632 0.072 0.571 0.981 RESID 85 (A): -2.419 -0.003 1.384 -0.149 -0.498 0.136 RESID 86 (Q): -1.757 0.134 ----- -0.451 -0.296 0.725 RESID 87 (D): 1.863 0.206 -0.617 0.399 -0.777 0.131 RESID 88 (I): 1.124 -0.254 -0.371 1.143 0.533 -0.032 RESID 89 (S): -2.152 0.127 0.426 -0.400 -0.319 -0.266 RESID 90 (R): 1.816 0.108 ----- 0.391 1.403 0.392 RESID 91 (V): -0.759 -0.173 -0.542 0.269 0.090 -0.034 RESID 92 (A): 0.144 -0.003 -0.476 0.613 0.425 0.581 RESID 93 (S): -1.860 0.086 0.407 0.172 -0.465 0.611 RESID 94 (R): 1.364 0.125 0.896 -0.297 -0.395 -0.525 RESID 95 (L): 3.367 0.097 0.168 -0.069 1.230 0.172 RESID 96 (A): 0.116 0.361 3.151 0.300 -0.280 0.620 RESID 97 (A): 1.314 0.064 -0.859 0.325 -0.695 0.202 RESID 98 (G): -3.806 ----- -1.571 -1.461 ----- -0.625 RESID 99 (G): -1.147 ----- ----- 1.853 ----- 0.212 RESID 100 (W): 1.059 ----- ----- ----- 24.117 0.178 RESID 101 (P): ----- -0.427 0.028 -0.786 1.567 ----- RESID 102 (L): 2.579 ----- ----- ----- ----- 0.964 RESID 103 (A): ----- 0.232 -0.535 -0.843 4.200 ----- RESID 104 (G): -1.583 ----- 0.200 0.439 ----- 0.518 RESID 105 (V): -2.170 -0.049 -0.524 -0.759 0.786 0.197 RESID 106 (D): -1.406 -0.141 0.998 0.496 -1.372 0.203 RESID 107 (S): -2.747 -0.073 -0.891 -0.535 -0.866 -0.287 RESID 108 (T): -0.469 0.176 -0.409 -1.098 1.000 0.400 RESID 109 (A): 2.776 -0.144 0.696 1.280 -0.469 -0.121 RESID 110 (L): -1.254 -0.037 2.328 0.506 0.546 0.417 RESID 111 (N): 3.960 -0.066 -0.031 0.291 -0.139 0.560 DATA CS_STAT_INFO N RMS: 2.905 ppm Count: 90 Average Difference: 0.811 +/- 2.805 ppm DATA CS_STAT_INFO HA RMS: 0.264 ppm Count: 98 Average Difference: -0.023 +/- 0.265 ppm DATA CS_STAT_INFO C RMS: 1.083 ppm Count: 83 Average Difference: -0.226 +/- 1.065 ppm DATA CS_STAT_INFO CA RMS: 1.305 ppm Count: 96 Average Difference: -0.050 +/- 1.311 ppm DATA CS_STAT_INFO CB RMS: 2.966 ppm Count: 90 Average Difference: -0.531 +/- 2.935 ppm DATA CS_STAT_INFO HN RMS: 0.483 ppm Count: 91 Average Difference: -0.167 +/- 0.456 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 10 (G): C 174.100 174.100 173.390 0.710 RESID 10 (G): CA 45.300 45.300 44.793 0.507 RESID 10 (G): H 8.500 8.500 8.358 0.142 RESID 11 (T): N 113.700 113.700 112.476 1.224 RESID 11 (T): HA 4.350 4.350 4.546 -0.196 RESID 11 (T): C 174.700 174.700 173.846 0.854 RESID 11 (T): CA 62.000 62.000 61.366 0.634 RESID 11 (T): CB 69.800 69.800 69.609 0.191 RESID 11 (T): H 8.100 8.100 7.800 0.300 RESID 12 (L): N 124.100 124.100 122.534 1.566 RESID 12 (L): C 177.600 177.600 176.449 1.151 RESID 12 (L): CA 55.400 55.400 55.059 0.341 RESID 12 (L): CB 42.000 42.000 42.913 -0.913 RESID 12 (L): H 8.380 8.380 8.337 0.043 RESID 13 (E): N 121.500 121.500 121.510 -0.010 RESID 13 (E): HA 4.220 4.220 4.487 -0.267 RESID 13 (E): C 176.300 176.300 174.952 1.348 RESID 13 (E): CA 56.900 56.900 55.574 1.326 RESID 13 (E): CB 29.600 29.600 30.294 -0.694 RESID 13 (E): H 8.440 8.440 8.249 0.191 RESID 14 (A): N 124.300 124.300 128.193 -3.893 RESID 14 (A): CA 52.600 52.600 51.447 1.153 RESID 14 (A): CB 19.000 19.000 20.042 -1.042 RESID 14 (A): H 8.280 8.280 8.688 -0.408 RESID 15 (Q): N 118.700 118.700 124.355 -5.655 RESID 15 (Q): HA 4.400 4.400 4.207 0.193 RESID 15 (Q): C 176.300 176.300 176.471 -0.171 RESID 15 (Q): CA 55.800 55.800 57.284 -1.484 RESID 15 (Q): CB 29.300 29.300 29.302 -0.002 RESID 15 (Q): H 8.360 8.360 9.028 -0.668 RESID 16 (T): N 114.800 114.800 112.459 2.341 RESID 16 (T): C 174.400 174.400 174.212 0.188 RESID 16 (T): CA 62.000 62.000 60.710 1.290 RESID 16 (T): CB 69.700 69.700 70.130 -0.430 RESID 16 (T): H 8.200 8.200 8.355 -0.155 RESID 17 (Q): N 122.200 122.200 120.013 2.187 RESID 17 (Q): C 175.900 175.900 176.114 -0.214 RESID 17 (Q): CA 55.500 55.500 54.524 0.976 RESID 17 (Q): CB 29.600 29.600 27.957 1.643 RESID 17 (Q): H 8.430 8.430 8.746 -0.316 RESID 18 (G): N 110.100 110.100 111.108 -1.008 RESID 18 (G): CA 44.500 44.500 45.321 -0.821 RESID 18 (G): H 8.360 8.360 8.263 0.097 RESID 19 (P): HA 4.460 4.460 4.261 0.199 RESID 19 (P): C 177.700 177.700 176.796 0.904 RESID 19 (P): CA 63.600 63.600 64.601 -1.001 RESID 19 (P): CB 31.900 31.900 32.087 -0.187 RESID 20 (G): N 109.600 109.600 104.689 4.911 RESID 20 (G): C 174.100 174.100 173.487 0.613 RESID 20 (G): CA 45.200 45.200 45.090 0.110 RESID 20 (G): H 8.630 8.630 7.631 0.999 RESID 21 (S): N 115.300 115.300 115.854 -0.554 RESID 21 (S): HA 4.460 4.460 4.147 0.313 RESID 21 (S): C 174.100 174.100 172.403 1.697 RESID 21 (S): CA 58.300 58.300 58.436 -0.136 RESID 21 (S): CB 63.900 63.900 62.613 1.287 RESID 21 (S): H 8.150 8.150 8.056 0.094 RESID 22 (P): HA 4.440 4.440 4.635 -0.195 RESID 22 (P): C 176.800 176.800 176.626 0.174 RESID 22 (P): CA 63.100 63.100 62.293 0.807 RESID 22 (P): CB 32.100 32.100 32.533 -0.433 RESID 23 (E): N 120.900 120.900 122.478 -1.578 RESID 23 (E): HA 4.280 4.280 4.084 0.196 RESID 23 (E): C 177.000 177.000 177.425 -0.425 RESID 23 (E): CA 56.600 56.600 57.824 -1.224 RESID 23 (E): CB 30.400 30.400 29.428 0.972 RESID 23 (E): H 8.630 8.630 8.617 0.013 RESID 24 (G): N 109.800 109.800 110.993 -1.193 RESID 24 (G): C 173.600 173.600 173.945 -0.345 RESID 24 (G): CA 45.100 45.100 45.410 -0.310 RESID 24 (G): H 8.450 8.450 8.837 -0.387 RESID 25 (V): N 120.600 120.600 120.759 -0.159 RESID 25 (V): HA 4.460 4.460 4.431 0.029 RESID 25 (V): CA 59.700 59.700 59.086 0.614 RESID 25 (V): CB 32.600 32.600 33.289 -0.689 RESID 25 (V): H 7.990 7.990 7.452 0.538 RESID 27 (P): HA 4.520 4.520 4.629 -0.109 RESID 27 (P): C 177.200 177.200 175.844 1.356 RESID 27 (P): CA 63.100 63.100 63.481 -0.381 RESID 27 (P): CB 32.000 32.000 30.631 1.369 RESID 28 (T): N 113.000 113.000 120.415 -7.415 RESID 28 (T): HA 4.270 4.270 4.320 -0.050 RESID 28 (T): C 174.400 174.400 173.785 0.615 RESID 28 (T): CA 62.000 62.000 62.865 -0.865 RESID 28 (T): CB 69.700 69.700 69.523 0.177 RESID 28 (T): H 8.160 8.160 7.908 0.252 RESID 29 (D): N 122.100 122.100 123.962 -1.862 RESID 29 (D): HA 4.580 4.580 4.471 0.109 RESID 29 (D): CA 54.300 54.300 54.427 -0.127 RESID 29 (D): CB 40.900 40.900 41.476 -0.576 RESID 29 (D): H 8.290 8.290 8.416 -0.126 RESID 30 (R): N 120.300 120.300 118.044 2.256 RESID 30 (R): HA 4.190 4.190 4.387 -0.197 RESID 30 (R): C 175.600 175.600 175.752 -0.152 RESID 30 (R): CA 56.200 56.200 54.958 1.242 RESID 30 (R): CB 30.800 30.800 30.383 0.417 RESID 30 (R): H 8.070 8.070 7.372 0.698 RESID 31 (F): N 120.500 120.500 125.576 -5.076 RESID 31 (F): CB 38.800 38.800 38.045 0.755 RESID 31 (F): H 8.240 8.240 8.701 -0.461 RESID 32 (P): HA 4.440 4.440 4.316 0.124 RESID 32 (P): C 177.200 177.200 176.040 1.160 RESID 32 (P): CA 63.400 63.400 64.287 -0.887 RESID 32 (P): CB 31.700 31.700 32.086 -0.386 RESID 33 (L): N 121.000 121.000 119.612 1.388 RESID 33 (L): HA 4.330 4.330 4.535 -0.205 RESID 33 (L): CA 55.600 55.600 53.791 1.809 RESID 33 (L): CB 42.100 42.100 43.152 -1.052 RESID 33 (L): H 8.290 8.290 7.791 0.499 RESID 34 (L): N 122.100 122.100 122.088 0.012 RESID 34 (L): HA 4.310 4.310 4.386 -0.076 RESID 34 (L): C 177.300 177.300 177.230 0.070 RESID 34 (L): CA 55.200 55.200 55.549 -0.349 RESID 34 (L): CB 41.900 41.900 42.866 -0.966 RESID 34 (L): H 8.110 8.110 8.492 -0.382 RESID 35 (A): N 123.400 123.400 122.454 0.946 RESID 35 (A): HA 4.280 4.280 4.339 -0.059 RESID 35 (A): C 177.600 177.600 177.076 0.524 RESID 35 (A): CA 52.700 52.700 52.374 0.326 RESID 35 (A): CB 18.800 18.800 16.654 2.146 RESID 35 (A): H 8.140 8.140 7.873 0.267 RESID 36 (L): N 120.000 120.000 119.398 0.602 RESID 36 (L): HA 4.260 4.260 4.766 -0.506 RESID 36 (L): CA 55.500 55.500 55.302 0.198 RESID 36 (L): CB 42.000 42.000 43.250 -1.250 RESID 36 (L): H 7.990 7.990 7.874 0.116 RESID 37 (L): N 122.700 122.700 123.134 -0.434 RESID 37 (L): HA 4.380 4.380 4.529 -0.148 RESID 37 (L): C 177.100 177.100 175.742 1.358 RESID 37 (L): CA 55.000 55.000 55.467 -0.467 RESID 37 (L): CB 42.100 42.100 41.959 0.141 RESID 37 (L): H 8.190 8.190 7.915 0.275 RESID 38 (R): N 121.600 121.600 123.773 -2.173 RESID 38 (R): HA 4.470 4.470 4.601 -0.131 RESID 38 (R): C 176.200 176.200 175.935 0.265 RESID 38 (R): CA 55.100 55.100 55.012 0.088 RESID 38 (R): CB 31.200 31.200 30.154 1.046 RESID 38 (R): H 8.040 8.040 8.489 -0.449 RESID 39 (R): N 123.600 123.600 118.842 4.758 RESID 39 (R): HA 4.370 4.370 4.297 0.073 RESID 39 (R): C 175.500 175.500 176.354 -0.854 RESID 39 (R): CA 56.700 56.700 58.290 -1.590 RESID 39 (R): CB 31.200 31.200 30.286 0.914 RESID 39 (R): H 8.840 8.840 8.044 0.796 RESID 40 (T): N 113.900 113.900 113.160 0.740 RESID 40 (T): HA 4.770 4.770 4.248 0.522 RESID 40 (T): C 175.300 175.300 174.140 1.160 RESID 40 (T): CA 59.500 59.500 61.785 -2.285 RESID 40 (T): CB 71.700 71.700 68.690 3.010 RESID 40 (T): H 8.150 8.150 7.959 0.191 RESID 41 (L): N 123.100 123.100 129.262 -6.162 RESID 41 (L): HA 4.470 4.470 4.274 0.196 RESID 41 (L): C 179.700 179.700 177.347 2.353 RESID 41 (L): CA 54.900 54.900 54.916 -0.015 RESID 41 (L): CB 43.000 43.000 40.308 2.692 RESID 41 (L): H 9.480 9.480 8.709 0.771 RESID 42 (T): N 115.100 115.100 119.148 -4.048 RESID 42 (T): HA 4.580 4.580 4.309 0.271 RESID 42 (T): C 175.400 175.400 175.578 -0.178 RESID 42 (T): CA 60.900 60.900 61.040 -0.140 RESID 42 (T): CB 70.600 70.600 71.344 -0.744 RESID 42 (T): H 8.790 8.790 7.840 0.950 RESID 43 (E): N 121.400 121.400 121.993 -0.593 RESID 43 (E): HA 4.020 4.020 4.008 0.012 RESID 43 (E): C 179.100 179.100 178.290 0.810 RESID 43 (E): CA 59.700 59.700 59.922 -0.222 RESID 43 (E): CB 28.900 28.900 29.526 -0.626 RESID 43 (E): H 9.020 9.020 8.990 0.030 RESID 44 (E): N 118.300 118.300 118.264 0.036 RESID 44 (E): HA 4.020 4.020 3.973 0.047 RESID 44 (E): C 179.700 179.700 179.208 0.492 RESID 44 (E): CA 60.200 60.200 59.490 0.710 RESID 44 (E): CB 29.000 29.000 29.128 -0.128 RESID 44 (E): H 8.810 8.810 8.343 0.467 RESID 45 (Q): N 119.300 119.300 118.176 1.124 RESID 45 (Q): HA 4.220 4.220 4.307 -0.087 RESID 45 (Q): C 178.500 178.500 178.847 -0.347 RESID 45 (Q): CA 58.300 58.300 58.137 0.163 RESID 45 (Q): CB 29.200 29.200 28.488 0.712 RESID 45 (Q): H 7.800 7.800 7.704 0.096 RESID 46 (V): N 121.000 121.000 121.103 -0.103 RESID 46 (V): HA 3.400 3.400 3.556 -0.156 RESID 46 (V): C 177.500 177.500 178.150 -0.650 RESID 46 (V): CA 67.600 67.600 66.874 0.726 RESID 46 (V): CB 31.300 31.300 31.281 0.019 RESID 46 (V): H 8.420 8.420 8.302 0.118 RESID 47 (Q): N 115.900 115.900 118.052 -2.152 RESID 47 (Q): HA 3.890 3.890 3.939 -0.049 RESID 47 (Q): C 178.500 178.500 178.383 0.117 RESID 47 (Q): CA 58.800 58.800 59.248 -0.448 RESID 47 (Q): CB 27.700 27.700 28.468 -0.768 RESID 47 (Q): H 7.470 7.470 8.320 -0.850 RESID 48 (E): N 121.400 121.400 121.162 0.238 RESID 48 (E): HA 4.120 4.120 4.034 0.086 RESID 48 (E): C 178.500 178.500 178.903 -0.403 RESID 48 (E): CA 59.300 59.300 59.753 -0.453 RESID 48 (E): CB 29.800 29.800 29.492 0.308 RESID 48 (E): H 7.940 7.940 8.049 -0.109 RESID 49 (V): N 120.300 120.300 120.415 -0.115 RESID 49 (V): HA 3.590 3.590 3.793 -0.203 RESID 49 (V): CA 67.200 67.200 66.939 0.261 RESID 49 (V): CB 31.500 31.500 31.593 -0.093 RESID 49 (V): H 8.580 8.580 8.384 0.196 RESID 50 (V): N 118.700 118.700 117.379 1.321 RESID 50 (V): HA 3.220 3.220 3.617 -0.397 RESID 50 (V): C 178.600 178.600 177.720 0.880 RESID 50 (V): CA 67.500 67.500 66.168 1.332 RESID 50 (V): CB 31.400 31.400 30.639 0.761 RESID 50 (V): H 8.350 8.350 8.140 0.210 RESID 51 (A): N 123.200 123.200 123.528 -0.328 RESID 51 (A): HA 3.830 3.830 4.001 -0.171 RESID 51 (A): C 180.100 180.100 179.337 0.763 RESID 51 (A): CA 55.300 55.300 55.180 0.120 RESID 51 (A): CB 17.700 17.700 18.482 -0.782 RESID 51 (A): H 8.320 8.320 8.241 0.079 RESID 52 (K): N 117.200 117.200 119.559 -2.359 RESID 52 (K): HA 4.120 4.120 4.218 -0.098 RESID 52 (K): C 180.200 180.200 179.138 1.062 RESID 52 (K): CA 59.200 59.200 58.369 0.831 RESID 52 (K): CB 32.700 32.700 32.632 0.068 RESID 52 (K): H 8.170 8.170 8.005 0.165 RESID 53 (L): N 118.600 118.600 119.695 -1.095 RESID 53 (L): HA 3.390 3.390 3.806 -0.416 RESID 53 (L): C 176.300 176.300 177.213 -0.913 RESID 53 (L): CA 56.300 56.300 56.778 -0.478 RESID 53 (L): CB 44.300 44.300 41.097 3.203 RESID 53 (L): H 8.170 8.170 8.233 -0.063 RESID 54 (T): N 103.000 103.000 107.944 -4.944 RESID 54 (T): HA 3.490 3.490 4.209 -0.719 RESID 54 (T): C 173.600 173.600 175.411 -1.811 RESID 54 (T): CA 60.800 60.800 62.788 -1.988 RESID 54 (T): CB 69.700 69.700 68.769 0.931 RESID 54 (T): H 6.990 6.990 7.565 -0.575 RESID 55 (D): N 126.400 126.400 124.382 2.018 RESID 55 (D): HA 4.630 4.630 5.144 -0.514 RESID 55 (D): CA 52.600 52.600 52.173 0.427 RESID 55 (D): CB 42.200 42.200 42.309 -0.109 RESID 55 (D): H 6.900 6.900 7.778 -0.878 RESID 56 (P): HA 4.340 4.340 4.357 -0.017 RESID 56 (P): C 178.500 178.500 178.511 -0.011 RESID 56 (P): CA 65.100 65.100 64.948 0.152 RESID 56 (P): CB 32.100 32.100 32.360 -0.260 RESID 57 (E): N 115.700 115.700 118.919 -3.219 RESID 57 (E): C 176.300 176.300 178.552 -2.252 RESID 57 (E): CA 59.600 59.600 60.205 -0.605 RESID 57 (E): CB 29.400 29.400 29.114 0.286 RESID 57 (E): H 8.640 8.640 8.570 0.070 RESID 58 (S): N 115.000 115.000 114.497 0.503 RESID 58 (S): HA 4.260 4.260 4.198 0.062 RESID 58 (S): C 177.400 177.400 176.665 0.735 RESID 58 (S): CA 62.900 62.900 61.164 1.736 RESID 58 (S): CB 69.300 69.300 62.684 6.616 RESID 58 (S): H 8.180 8.180 8.064 0.116 RESID 60 (A): N 123.000 123.000 121.801 1.199 RESID 60 (A): HA 4.630 4.630 4.377 0.253 RESID 60 (A): C 180.600 180.600 179.346 1.254 RESID 60 (A): CA 53.600 53.600 54.634 -1.034 RESID 60 (A): CB 19.200 19.200 18.474 0.726 RESID 60 (A): H 8.020 8.020 8.384 -0.364 RESID 61 (Q): N 114.000 114.000 118.188 -4.188 RESID 61 (Q): HA 4.020 4.020 4.174 -0.154 RESID 61 (Q): C 176.900 176.900 177.468 -0.568 RESID 61 (Q): CA 54.900 54.900 57.744 -2.844 RESID 61 (Q): CB 28.500 28.500 28.843 -0.343 RESID 61 (Q): H 7.500 7.500 7.519 -0.019 RESID 62 (I): N 123.900 123.900 120.434 3.466 RESID 62 (I): HA 3.780 3.780 3.823 -0.043 RESID 62 (I): C 176.800 176.800 177.651 -0.851 RESID 62 (I): CA 65.900 65.900 64.103 1.797 RESID 62 (I): CB 37.700 37.700 38.581 -0.881 RESID 62 (I): H 7.240 7.240 7.904 -0.664 RESID 63 (D): N 114.100 114.100 117.772 -3.672 RESID 63 (D): HA 4.810 4.810 4.767 0.043 RESID 63 (D): C 177.500 177.500 176.844 0.656 RESID 63 (D): CA 51.700 51.700 53.835 -2.135 RESID 63 (D): CB 40.300 40.300 42.279 -1.978 RESID 63 (D): H 7.860 7.860 7.812 0.048 RESID 64 (G): N 104.800 104.800 107.598 -2.798 RESID 64 (G): C 173.400 173.400 173.745 -0.345 RESID 64 (G): CA 45.900 45.900 45.431 0.469 RESID 64 (G): H 7.860 7.860 7.953 -0.093 RESID 65 (V): N 117.700 117.700 118.158 -0.458 RESID 65 (V): HA 4.500 4.500 4.283 0.217 RESID 65 (V): C 173.300 173.300 174.014 -0.714 RESID 65 (V): CA 60.100 60.100 61.661 -1.562 RESID 65 (V): CB 36.100 36.100 34.991 1.109 RESID 65 (V): H 7.550 7.550 7.597 -0.047 RESID 66 (V): N 129.500 129.500 127.889 1.611 RESID 66 (V): HA 4.730 4.730 4.570 0.160 RESID 66 (V): C 174.300 174.300 174.256 0.044 RESID 66 (V): CA 61.500 61.500 61.877 -0.377 RESID 66 (V): CB 31.800 31.800 32.582 -0.782 RESID 66 (V): H 8.540 8.540 8.403 0.137 RESID 67 (S): N 123.500 123.500 122.524 0.976 RESID 67 (S): HA 5.510 5.510 4.756 0.754 RESID 67 (S): CA 55.700 55.700 57.059 -1.359 RESID 67 (S): CB 66.100 66.100 65.117 0.983 RESID 67 (S): H 9.370 9.370 8.241 1.129 RESID 68 (K): C 177.100 177.100 177.556 -0.456 RESID 69 (D): N 114.800 114.800 118.045 -3.245 RESID 69 (D): HA 4.450 4.450 4.401 0.049 RESID 69 (D): C 178.800 178.800 177.495 1.305 RESID 69 (D): CA 56.900 56.900 56.409 0.491 RESID 69 (D): CB 40.400 40.400 40.384 0.016 RESID 69 (D): H 8.420 8.420 7.852 0.568 RESID 70 (E): N 120.300 120.300 119.632 0.668 RESID 70 (E): HA 4.150 4.150 4.077 0.073 RESID 70 (E): C 178.000 178.000 178.575 -0.575 RESID 70 (E): CA 59.200 59.200 59.035 0.165 RESID 70 (E): CB 28.600 28.600 29.060 -0.460 RESID 70 (E): H 7.600 7.600 8.153 -0.553 RESID 71 (I): N 119.100 119.100 120.627 -1.527 RESID 71 (I): HA 3.430 3.430 3.642 -0.211 RESID 71 (I): C 177.300 177.300 178.185 -0.885 RESID 71 (I): CA 67.300 67.300 64.153 3.147 RESID 71 (I): CB 37.800 37.800 36.727 1.073 RESID 71 (I): H 8.050 8.050 7.845 0.205 RESID 72 (E): N 116.200 116.200 119.271 -3.071 RESID 72 (E): HA 3.650 3.650 4.023 -0.373 RESID 72 (E): C 178.000 178.000 178.756 -0.756 RESID 72 (E): CA 61.000 61.000 59.186 1.814 RESID 72 (E): CB 30.200 30.200 28.575 1.625 RESID 72 (E): H 8.460 8.460 8.104 0.356 RESID 73 (K): N 118.600 118.600 121.599 -2.999 RESID 73 (K): C 179.000 179.000 178.682 0.318 RESID 73 (K): CA 59.400 59.400 59.134 0.266 RESID 73 (K): CB 32.600 32.600 32.124 0.476 RESID 73 (K): H 8.020 8.020 8.019 0.001 RESID 74 (F): N 118.500 118.500 118.002 0.498 RESID 74 (F): HA 4.320 4.320 4.273 0.047 RESID 74 (F): C 179.400 179.400 178.193 1.207 RESID 74 (F): CA 61.300 61.300 61.095 0.205 RESID 74 (F): CB 38.300 38.300 38.953 -0.653 RESID 74 (F): H 8.870 8.870 8.284 0.586 RESID 75 (I): N 119.000 119.000 119.560 -0.560 RESID 75 (I): HA 3.770 3.770 3.581 0.189 RESID 75 (I): C 177.900 177.900 178.213 -0.313 RESID 75 (I): CA 66.800 66.800 65.163 1.637 RESID 75 (I): CB 38.500 38.500 37.538 0.963 RESID 75 (I): H 8.570 8.570 8.291 0.279 RESID 76 (A): N 122.200 122.200 121.220 0.980 RESID 76 (A): HA 4.570 4.570 3.985 0.585 RESID 76 (A): C 181.000 181.000 179.424 1.576 RESID 76 (A): CA 54.600 54.600 55.063 -0.464 RESID 76 (A): CB 18.400 18.400 17.904 0.496 RESID 76 (A): H 8.230 8.230 8.361 -0.131 RESID 77 (D): N 117.200 117.200 118.199 -0.999 RESID 77 (D): HA 4.440 4.440 4.413 0.027 RESID 77 (D): C 177.200 177.200 177.441 -0.241 RESID 77 (D): CA 56.700 56.700 56.476 0.224 RESID 77 (D): CB 41.100 41.100 41.075 0.024 RESID 77 (D): H 7.900 7.900 7.698 0.202 RESID 78 (V): N 118.100 118.100 117.658 0.442 RESID 78 (V): HA 3.970 3.970 4.032 -0.062 RESID 78 (V): C 177.800 177.800 175.161 2.639 RESID 78 (V): CA 64.800 64.800 62.457 2.343 RESID 78 (V): CB 32.700 32.700 30.959 1.741 RESID 78 (V): H 7.730 7.730 7.581 0.149 RESID 79 (T): N 109.800 109.800 111.046 -1.246 RESID 79 (T): HA 4.100 4.100 3.836 0.264 RESID 79 (T): C 175.700 175.700 174.015 1.685 RESID 79 (T): CA 69.400 69.400 64.252 5.148 RESID 79 (T): CB 63.100 63.100 66.989 -3.889 RESID 79 (T): H 8.830 8.830 7.601 1.229 RESID 80 (K): N 115.700 115.700 120.014 -4.314 RESID 80 (K): HA 4.010 4.010 4.295 -0.285 RESID 80 (K): CA 55.700 55.700 57.413 -1.712 RESID 80 (K): CB 28.400 28.400 32.822 -4.422 RESID 80 (K): H 8.440 8.440 7.461 0.979 RESID 81 (D): N 119.600 119.600 116.818 2.782 RESID 81 (D): HA 4.850 4.850 4.293 0.557 RESID 81 (D): C 174.400 174.400 175.398 -0.998 RESID 81 (D): CA 51.200 51.200 56.889 -5.689 RESID 81 (D): CB 44.400 44.400 39.811 4.589 RESID 81 (D): H 8.140 8.140 8.273 -0.133 RESID 82 (E): N 120.500 120.500 121.505 -1.005 RESID 82 (E): HA 4.450 4.450 4.832 -0.382 RESID 82 (E): CA 54.200 54.200 53.366 0.834 RESID 82 (E): CB 29.900 29.900 30.562 -0.662 RESID 82 (E): H 8.810 8.810 8.022 0.788 RESID 83 (P): HA 4.650 4.650 4.701 -0.051 RESID 83 (P): C 176.900 176.900 176.284 0.616 RESID 83 (P): CA 62.400 62.400 61.981 0.419 RESID 83 (P): CB 32.600 32.600 31.814 0.786 RESID 84 (T): N 115.300 115.300 118.195 -2.895 RESID 84 (T): HA 4.590 4.590 4.416 0.174 RESID 84 (T): C 175.000 175.000 175.655 -0.655 RESID 84 (T): CA 59.800 59.800 59.757 0.043 RESID 84 (T): CB 71.700 71.700 71.157 0.543 RESID 84 (T): H 9.550 9.550 8.775 0.775 RESID 85 (A): N 124.400 124.400 125.318 -0.918 RESID 85 (A): HA 4.060 4.060 4.051 0.009 RESID 85 (A): C 180.900 180.900 179.508 1.392 RESID 85 (A): CA 55.300 55.300 55.542 -0.242 RESID 85 (A): CB 18.000 18.000 18.519 -0.519 RESID 85 (A): H 8.970 8.970 8.763 0.207 RESID 86 (Q): N 116.500 116.500 118.246 -1.746 RESID 86 (Q): HA 4.120 4.120 3.981 0.139 RESID 86 (Q): CA 58.900 58.900 59.544 -0.644 RESID 86 (Q): CB 28.100 28.100 28.159 -0.059 RESID 86 (Q): H 8.680 8.680 8.293 0.387 RESID 87 (D): N 122.300 122.300 120.209 2.091 RESID 87 (D): HA 4.600 4.600 4.346 0.254 RESID 87 (D): C 178.200 178.200 178.760 -0.560 RESID 87 (D): CA 57.800 57.800 57.746 0.054 RESID 87 (D): CB 39.700 39.700 40.496 -0.796 RESID 87 (D): H 7.820 7.820 7.606 0.214 RESID 88 (I): N 120.900 120.900 119.621 1.279 RESID 88 (I): HA 3.480 3.480 3.731 -0.251 RESID 88 (I): C 177.800 177.800 178.163 -0.363 RESID 88 (I): CA 65.800 65.800 64.536 1.264 RESID 88 (I): CB 38.300 38.300 37.690 0.610 RESID 88 (I): H 8.160 8.160 8.203 -0.043 RESID 89 (S): N 113.200 113.200 115.498 -2.298 RESID 89 (S): HA 4.240 4.240 4.130 0.110 RESID 89 (S): C 177.200 177.200 176.954 0.246 RESID 89 (S): CA 61.700 61.700 61.935 -0.235 RESID 89 (S): CB 62.700 62.700 63.065 -0.365 RESID 89 (S): H 7.970 7.970 8.234 -0.264 RESID 90 (R): N 123.100 123.100 121.700 1.400 RESID 90 (R): HA 4.110 4.110 4.101 0.009 RESID 90 (R): CA 59.900 59.900 57.949 1.951 RESID 90 (R): CB 31.700 31.700 29.152 2.548 RESID 90 (R): H 8.450 8.450 8.073 0.377 RESID 91 (V): N 119.200 119.200 120.485 -1.285 RESID 91 (V): HA 3.430 3.430 3.667 -0.237 RESID 91 (V): C 177.300 177.300 177.992 -0.692 RESID 91 (V): CA 66.800 66.800 66.825 -0.025 RESID 91 (V): CB 31.700 31.700 31.315 0.385 RESID 91 (V): H 8.140 8.140 8.317 -0.177 RESID 92 (A): N 121.100 121.100 120.598 0.502 RESID 92 (A): HA 3.960 3.960 3.980 -0.020 RESID 92 (A): C 179.200 179.200 179.871 -0.671 RESID 92 (A): CA 55.900 55.900 55.353 0.547 RESID 92 (A): CB 18.400 18.400 18.055 0.345 RESID 92 (A): H 9.020 9.020 8.349 0.671 RESID 93 (S): N 112.100 112.100 114.317 -2.217 RESID 93 (S): HA 4.240 4.240 4.167 0.073 RESID 93 (S): C 177.300 177.300 176.972 0.328 RESID 93 (S): CA 62.000 62.000 61.620 0.380 RESID 93 (S): CB 62.700 62.700 63.009 -0.309 RESID 93 (S): H 8.730 8.730 8.189 0.541 RESID 94 (R): N 122.500 122.500 122.693 -0.193 RESID 94 (R): HA 4.260 4.260 4.071 0.189 RESID 94 (R): C 179.900 179.900 178.969 0.931 RESID 94 (R): CA 57.800 57.800 58.262 -0.462 RESID 94 (R): CB 29.200 29.200 29.605 -0.405 RESID 94 (R): H 7.520 7.520 8.107 -0.587 RESID 95 (L): N 121.500 121.500 116.646 4.854 RESID 95 (L): HA 4.240 4.240 4.201 0.039 RESID 95 (L): C 179.000 179.000 178.806 0.194 RESID 95 (L): CA 58.100 58.100 57.786 0.314 RESID 95 (L): CB 41.800 41.800 40.621 1.179 RESID 95 (L): H 8.350 8.350 8.116 0.234 RESID 96 (A): N 121.900 121.900 122.354 -0.454 RESID 96 (A): HA 4.320 4.320 3.960 0.360 RESID 96 (A): C 182.200 182.200 178.899 3.301 RESID 96 (A): CA 55.100 55.100 54.834 0.266 RESID 96 (A): CB 18.000 18.000 18.107 -0.107 RESID 96 (A): H 8.740 8.740 8.040 0.700 RESID 97 (A): N 121.400 121.400 118.703 2.697 RESID 97 (A): HA 4.230 4.230 4.061 0.169 RESID 97 (A): C 179.200 179.200 178.493 0.707 RESID 97 (A): CA 54.600 54.600 53.426 1.174 RESID 97 (A): CB 18.000 18.000 19.172 -1.172 RESID 97 (A): H 8.190 8.190 7.745 0.445 RESID 98 (G): N 103.500 103.500 105.799 -2.299 RESID 98 (G): C 173.700 173.700 174.479 -0.779 RESID 98 (G): CA 44.800 44.800 44.634 0.166 RESID 98 (G): H 7.710 7.710 7.823 -0.113 RESID 99 (G): N 107.600 107.600 107.869 -0.269 RESID 99 (G): CA 45.200 45.200 44.513 0.687 RESID 99 (G): H 7.710 7.710 7.428 0.282 RESID 100 (W): N 123.600 123.600 123.496 0.104 RESID 100 (W): CB 52.300 52.300 29.030 23.270 RESID 100 (W): H 7.820 7.820 8.503 -0.683 RESID 101 (P): HA 3.930 3.930 4.492 -0.562 RESID 101 (P): C 175.600 175.600 175.676 -0.076 RESID 101 (P): CA 62.600 62.600 64.123 -1.523 RESID 101 (P): CB 34.200 34.200 32.636 1.564 RESID 102 (L): N 122.800 122.800 120.577 2.223 RESID 102 (L): H 8.470 8.470 7.954 0.516 RESID 103 (A): HA 4.660 4.660 4.529 0.131 RESID 103 (A): C 177.100 177.100 176.807 0.293 RESID 103 (A): CA 51.500 51.500 50.887 0.613 RESID 103 (A): CB 21.700 21.700 20.116 1.584 RESID 104 (G): N 108.500 108.500 106.810 1.690 RESID 104 (G): C 173.900 173.900 174.986 -1.086 RESID 104 (G): CA 45.900 45.900 46.212 -0.312 RESID 104 (G): H 8.700 8.700 8.286 0.414 RESID 105 (V): N 116.700 116.700 114.641 2.059 RESID 105 (V): HA 4.220 4.220 3.960 0.260 RESID 105 (V): C 174.700 174.700 175.728 -1.028 RESID 105 (V): CA 61.000 61.000 62.871 -1.871 RESID 105 (V): CB 33.100 33.100 32.016 1.084 RESID 105 (V): H 7.660 7.660 7.618 0.042 RESID 106 (D): N 125.100 125.100 118.010 7.090 RESID 106 (D): HA 4.670 4.670 4.719 -0.049 RESID 106 (D): C 176.500 176.500 175.720 0.780 RESID 106 (D): CA 54.000 54.000 53.786 0.214 RESID 106 (D): CB 41.300 41.300 43.527 -2.227 RESID 106 (D): H 8.600 8.600 7.614 0.986 RESID 107 (S): N 117.400 117.400 117.748 -0.348 RESID 107 (S): HA 4.320 4.320 4.741 -0.421 RESID 107 (S): C 175.400 175.400 175.983 -0.583 RESID 107 (S): CA 59.500 59.500 59.252 0.249 RESID 107 (S): CB 63.200 63.200 64.652 -1.452 RESID 107 (S): H 8.560 8.560 8.711 -0.151 RESID 108 (T): N 115.100 115.100 120.442 -5.342 RESID 108 (T): HA 4.260 4.260 4.128 0.132 RESID 108 (T): C 174.800 174.800 175.380 -0.580 RESID 108 (T): CA 63.000 63.000 65.219 -2.220 RESID 108 (T): CB 69.300 69.300 68.653 0.647 RESID 108 (T): H 8.230 8.230 8.153 0.077 RESID 109 (A): N 125.000 125.000 122.468 2.532 RESID 109 (A): HA 4.360 4.360 4.285 0.075 RESID 109 (A): C 177.500 177.500 177.164 0.336 RESID 109 (A): CA 52.500 52.500 52.339 0.161 RESID 109 (A): CB 19.100 19.100 18.904 0.196 RESID 109 (A): H 8.020 8.020 8.196 -0.176 RESID 110 (L): N 119.400 119.400 119.864 -0.464 RESID 110 (L): HA 4.350 4.350 4.471 -0.121 RESID 110 (L): C 176.800 176.800 176.279 0.521 RESID 110 (L): CA 55.000 55.000 54.363 0.637 RESID 110 (L): CB 42.000 42.000 40.016 1.984 RESID 110 (L): H 7.880 7.880 7.534 0.346 RESID 111 (N): N 118.700 118.700 120.570 -1.870 RESID 111 (N): HA 4.730 4.730 4.561 0.169 RESID 111 (N): C 173.600 173.600 175.444 -1.844 RESID 111 (N): CA 52.900 52.900 54.044 -1.144 RESID 111 (N): CB 39.000 39.000 39.205 -0.205 RESID 111 (N): H 8.230 8.230 8.086 0.144 N HA C CA CB H RESID 11 (T): 1.224 -0.196 0.854 0.634 0.191 0.300 RESID 12 (L): 1.566 ----- 1.151 0.341 -0.913 0.043 RESID 13 (E): -0.010 -0.267 1.348 1.326 -0.694 0.191 RESID 14 (A): -3.893 ----- ----- 1.153 -1.042 -0.408 RESID 15 (Q): -5.655 0.193 -0.171 -1.484 -0.002 -0.668 RESID 16 (T): 2.341 ----- 0.188 1.290 -0.430 -0.155 RESID 17 (Q): 2.187 ----- -0.214 0.976 1.643 -0.316 RESID 18 (G): -1.008 ----- ----- -0.821 ----- 0.097 RESID 19 (P): ----- 0.199 0.904 -1.001 -0.187 ----- RESID 20 (G): 4.911 ----- 0.613 0.110 ----- 0.999 RESID 21 (S): -0.554 0.313 1.697 -0.136 1.287 0.094 RESID 22 (P): ----- -0.195 0.174 0.807 -0.433 ----- RESID 23 (E): -1.578 0.196 -0.425 -1.224 0.972 0.013 RESID 24 (G): -1.193 ----- -0.345 -0.310 ----- -0.387 RESID 25 (V): -0.159 0.029 ----- 0.614 -0.689 0.538 RESID 27 (P): ----- -0.109 1.356 -0.381 1.369 ----- RESID 28 (T): -7.415 -0.050 0.615 -0.865 0.177 0.252 RESID 29 (D): -1.862 0.109 ----- -0.127 -0.576 -0.126 RESID 30 (R): 2.256 -0.197 -0.152 1.242 0.417 0.698 RESID 31 (F): -5.076 ----- ----- ----- 0.755 -0.461 RESID 32 (P): ----- 0.124 1.160 -0.887 -0.386 ----- RESID 33 (L): 1.388 -0.205 ----- 1.809 -1.052 0.499 RESID 34 (L): 0.012 -0.076 0.070 -0.349 -0.966 -0.382 RESID 35 (A): 0.946 -0.059 0.524 0.326 2.146 0.267 RESID 36 (L): 0.602 -0.506 ----- 0.198 -1.250 0.116 RESID 37 (L): -0.434 -0.148 1.358 -0.467 0.141 0.275 RESID 38 (R): -2.173 -0.131 0.265 0.088 1.046 -0.449 RESID 39 (R): 4.758 0.073 -0.854 -1.590 0.914 0.796 RESID 40 (T): 0.740 0.522 1.160 -2.285 3.010 0.191 RESID 41 (L): -6.162 0.196 2.353 -0.015 2.692 0.771 RESID 42 (T): -4.048 0.271 -0.178 -0.140 -0.744 0.950 RESID 43 (E): -0.593 0.012 0.810 -0.222 -0.626 0.030 RESID 44 (E): 0.036 0.047 0.492 0.710 -0.128 0.467 RESID 45 (Q): 1.124 -0.087 -0.347 0.163 0.712 0.096 RESID 46 (V): -0.103 -0.156 -0.650 0.726 0.019 0.118 RESID 47 (Q): -2.152 -0.049 0.117 -0.448 -0.768 -0.850 RESID 48 (E): 0.238 0.086 -0.403 -0.453 0.308 -0.109 RESID 49 (V): -0.115 -0.203 ----- 0.261 -0.093 0.196 RESID 50 (V): 1.321 -0.397 0.880 1.332 0.761 0.210 RESID 51 (A): -0.328 -0.171 0.763 0.120 -0.782 0.079 RESID 52 (K): -2.359 -0.098 1.062 0.831 0.068 0.165 RESID 53 (L): -1.095 -0.416 -0.913 -0.478 3.203 -0.063 RESID 54 (T): -4.944 -0.719 -1.811 -1.988 0.931 -0.575 RESID 55 (D): 2.018 -0.514 ----- 0.427 -0.109 -0.878 RESID 56 (P): ----- -0.017 -0.011 0.152 -0.260 ----- RESID 57 (E): -3.219 ----- -2.252 -0.605 0.286 0.070 RESID 58 (S): 0.503 0.062 0.735 1.736 6.616 0.116 RESID 60 (A): 1.199 0.253 1.254 -1.034 0.726 -0.364 RESID 61 (Q): -4.188 -0.154 -0.568 -2.844 -0.343 -0.019 RESID 62 (I): 3.466 -0.043 -0.851 1.797 -0.881 -0.664 RESID 63 (D): -3.672 0.043 0.656 -2.135 -1.978 0.048 RESID 64 (G): -2.798 ----- -0.345 0.469 ----- -0.093 RESID 65 (V): -0.458 0.217 -0.714 -1.562 1.109 -0.047 RESID 66 (V): 1.611 0.160 0.044 -0.377 -0.782 0.137 RESID 67 (S): 0.976 0.754 ----- -1.359 0.983 1.129 RESID 68 (K): ----- ----- -0.456 ----- ----- ----- RESID 69 (D): -3.245 0.049 1.305 0.491 0.016 0.568 RESID 70 (E): 0.668 0.073 -0.575 0.165 -0.460 -0.553 RESID 71 (I): -1.527 -0.211 -0.885 3.147 1.073 0.205 RESID 72 (E): -3.071 -0.373 -0.756 1.814 1.625 0.356 RESID 73 (K): -2.999 ----- 0.318 0.266 0.476 0.001 RESID 74 (F): 0.498 0.047 1.207 0.205 -0.653 0.586 RESID 75 (I): -0.560 0.189 -0.313 1.637 0.963 0.279 RESID 76 (A): 0.980 0.585 1.576 -0.464 0.496 -0.131 RESID 77 (D): -0.999 0.027 -0.241 0.224 0.024 0.202 RESID 78 (V): 0.442 -0.062 2.639 2.343 1.741 0.149 RESID 79 (T): -1.246 0.264 1.685 5.148 -3.889 1.229 RESID 80 (K): -4.314 -0.285 ----- -1.712 -4.422 0.979 RESID 81 (D): 2.782 0.557 -0.998 -5.689 4.589 -0.133 RESID 82 (E): -1.005 -0.382 ----- 0.834 -0.662 0.788 RESID 83 (P): ----- -0.051 0.616 0.419 0.786 ----- RESID 84 (T): -2.895 0.174 -0.655 0.043 0.543 0.775 RESID 85 (A): -0.918 0.009 1.392 -0.242 -0.519 0.207 RESID 86 (Q): -1.746 0.139 ----- -0.644 -0.059 0.387 RESID 87 (D): 2.091 0.254 -0.560 0.054 -0.796 0.214 RESID 88 (I): 1.279 -0.251 -0.363 1.264 0.610 -0.043 RESID 89 (S): -2.298 0.110 0.246 -0.235 -0.365 -0.264 RESID 90 (R): 1.400 0.009 ----- 1.951 2.548 0.377 RESID 91 (V): -1.285 -0.237 -0.692 -0.025 0.385 -0.177 RESID 92 (A): 0.502 -0.020 -0.671 0.547 0.345 0.671 RESID 93 (S): -2.217 0.073 0.328 0.380 -0.309 0.541 RESID 94 (R): -0.193 0.189 0.931 -0.462 -0.405 -0.587 RESID 95 (L): 4.854 0.039 0.194 0.314 1.179 0.234 RESID 96 (A): -0.454 0.360 3.301 0.266 -0.107 0.700 RESID 97 (A): 2.697 0.169 0.707 1.174 -1.172 0.445 RESID 98 (G): -2.299 ----- -0.779 0.166 ----- -0.113 RESID 99 (G): -0.269 ----- ----- 0.687 ----- 0.282 RESID 100 (W): 0.104 ----- ----- ----- 23.270 -0.683 RESID 101 (P): ----- -0.562 -0.076 -1.523 1.564 ----- RESID 102 (L): 2.223 ----- ----- ----- ----- 0.516 RESID 103 (A): ----- 0.131 0.293 0.613 1.584 ----- RESID 104 (G): 1.690 ----- -1.086 -0.312 ----- 0.414 RESID 105 (V): 2.059 0.260 -1.028 -1.871 1.084 0.042 RESID 106 (D): 7.090 -0.049 0.780 0.214 -2.227 0.986 RESID 107 (S): -0.348 -0.421 -0.583 0.249 -1.452 -0.151 RESID 108 (T): -5.342 0.132 -0.580 -2.220 0.647 0.077 RESID 109 (A): 2.532 0.075 0.336 0.161 0.196 -0.176 RESID 110 (L): -0.464 -0.121 0.521 0.637 1.984 0.346 RESID 111 (N): -1.870 0.169 -1.844 -1.144 -0.205 0.144 DATA CS_STAT_INFO N RMS: 2.601 ppm Count: 90 Average Difference: 0.439 +/- 2.578 ppm DATA CS_STAT_INFO HA RMS: 0.280 ppm Count: 98 Average Difference: -0.028 +/- 0.280 ppm DATA CS_STAT_INFO C RMS: 1.000 ppm Count: 83 Average Difference: -0.209 +/- 0.984 ppm DATA CS_STAT_INFO CA RMS: 1.321 ppm Count: 96 Average Difference: -0.036 +/- 1.328 ppm DATA CS_STAT_INFO CB RMS: 2.869 ppm Count: 90 Average Difference: -0.515 +/- 2.839 ppm DATA CS_STAT_INFO HN RMS: 0.464 ppm Count: 91 Average Difference: -0.140 +/- 0.445 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 10 (G): C 174.100 174.100 173.936 0.164 RESID 10 (G): CA 45.300 45.300 44.301 0.999 RESID 10 (G): H 8.500 8.500 8.153 0.347 RESID 11 (T): N 113.700 113.700 114.406 -0.706 RESID 11 (T): HA 4.350 4.350 4.459 -0.109 RESID 11 (T): C 174.700 174.700 173.303 1.397 RESID 11 (T): CA 62.000 62.000 61.826 0.174 RESID 11 (T): CB 69.800 69.800 70.103 -0.303 RESID 11 (T): H 8.100 8.100 8.118 -0.018 RESID 12 (L): N 124.100 124.100 123.423 0.677 RESID 12 (L): C 177.600 177.600 176.216 1.384 RESID 12 (L): CA 55.400 55.400 54.841 0.559 RESID 12 (L): CB 42.000 42.000 43.809 -1.809 RESID 12 (L): H 8.380 8.380 8.479 -0.099 RESID 13 (E): N 121.500 121.500 125.950 -4.450 RESID 13 (E): HA 4.220 4.220 4.244 -0.024 RESID 13 (E): C 176.300 176.300 175.602 0.698 RESID 13 (E): CA 56.900 56.900 56.994 -0.094 RESID 13 (E): CB 29.600 29.600 29.015 0.585 RESID 13 (E): H 8.440 8.440 8.817 -0.377 RESID 14 (A): N 124.300 124.300 126.274 -1.974 RESID 14 (A): CA 52.600 52.600 52.157 0.443 RESID 14 (A): CB 19.000 19.000 20.723 -1.723 RESID 14 (A): H 8.280 8.280 7.840 0.440 RESID 15 (Q): N 118.700 118.700 121.806 -3.106 RESID 15 (Q): HA 4.400 4.400 4.390 0.010 RESID 15 (Q): C 176.300 176.300 175.599 0.701 RESID 15 (Q): CA 55.800 55.800 55.060 0.740 RESID 15 (Q): CB 29.300 29.300 29.227 0.073 RESID 15 (Q): H 8.360 8.360 8.735 -0.375 RESID 16 (T): N 114.800 114.800 117.547 -2.747 RESID 16 (T): C 174.400 174.400 174.018 0.382 RESID 16 (T): CA 62.000 62.000 63.390 -1.390 RESID 16 (T): CB 69.700 69.700 68.668 1.032 RESID 16 (T): H 8.200 8.200 7.815 0.385 RESID 17 (Q): N 122.200 122.200 127.604 -5.404 RESID 17 (Q): C 175.900 175.900 176.185 -0.285 RESID 17 (Q): CA 55.500 55.500 54.583 0.917 RESID 17 (Q): CB 29.600 29.600 30.377 -0.777 RESID 17 (Q): H 8.430 8.430 8.448 -0.018 RESID 18 (G): N 110.100 110.100 115.643 -5.543 RESID 18 (G): CA 44.500 44.500 45.433 -0.933 RESID 18 (G): H 8.360 8.360 8.639 -0.279 RESID 19 (P): HA 4.460 4.460 4.391 0.069 RESID 19 (P): C 177.700 177.700 176.474 1.226 RESID 19 (P): CA 63.600 63.600 63.211 0.389 RESID 19 (P): CB 31.900 31.900 31.968 -0.068 RESID 20 (G): N 109.600 109.600 107.651 1.949 RESID 20 (G): C 174.100 174.100 172.555 1.545 RESID 20 (G): CA 45.200 45.200 44.940 0.260 RESID 20 (G): H 8.630 8.630 7.629 1.001 RESID 21 (S): N 115.300 115.300 119.776 -4.476 RESID 21 (S): HA 4.460 4.460 5.012 -0.552 RESID 21 (S): C 174.100 174.100 173.232 0.868 RESID 21 (S): CA 58.300 58.300 55.715 2.586 RESID 21 (S): CB 63.900 63.900 62.962 0.938 RESID 21 (S): H 8.150 8.150 8.391 -0.241 RESID 22 (P): HA 4.440 4.440 4.420 0.020 RESID 22 (P): C 176.800 176.800 175.711 1.089 RESID 22 (P): CA 63.100 63.100 62.970 0.130 RESID 22 (P): CB 32.100 32.100 30.509 1.591 RESID 23 (E): N 120.900 120.900 121.306 -0.406 RESID 23 (E): HA 4.280 4.280 4.490 -0.210 RESID 23 (E): C 177.000 177.000 177.128 -0.128 RESID 23 (E): CA 56.600 56.600 55.519 1.081 RESID 23 (E): CB 30.400 30.400 31.569 -1.169 RESID 23 (E): H 8.630 8.630 8.305 0.325 RESID 24 (G): N 109.800 109.800 112.202 -2.402 RESID 24 (G): C 173.600 173.600 174.193 -0.593 RESID 24 (G): CA 45.100 45.100 45.319 -0.219 RESID 24 (G): H 8.450 8.450 8.613 -0.163 RESID 25 (V): N 120.600 120.600 118.555 2.045 RESID 25 (V): HA 4.460 4.460 4.403 0.057 RESID 25 (V): CA 59.700 59.700 59.556 0.144 RESID 25 (V): CB 32.600 32.600 32.372 0.228 RESID 25 (V): H 7.990 7.990 7.494 0.496 RESID 27 (P): HA 4.520 4.520 4.483 0.037 RESID 27 (P): C 177.200 177.200 176.715 0.485 RESID 27 (P): CA 63.100 63.100 64.430 -1.330 RESID 27 (P): CB 32.000 32.000 31.812 0.188 RESID 28 (T): N 113.000 113.000 112.540 0.460 RESID 28 (T): HA 4.270 4.270 4.124 0.146 RESID 28 (T): C 174.400 174.400 174.862 -0.462 RESID 28 (T): CA 62.000 62.000 64.831 -2.830 RESID 28 (T): CB 69.700 69.700 68.207 1.493 RESID 28 (T): H 8.160 8.160 8.626 -0.466 RESID 29 (D): N 122.100 122.100 120.097 2.003 RESID 29 (D): HA 4.580 4.580 4.935 -0.355 RESID 29 (D): CA 54.300 54.300 53.698 0.602 RESID 29 (D): CB 40.900 40.900 41.151 -0.251 RESID 29 (D): H 8.290 8.290 7.891 0.399 RESID 30 (R): N 120.300 120.300 118.802 1.498 RESID 30 (R): HA 4.190 4.190 4.138 0.052 RESID 30 (R): C 175.600 175.600 175.583 0.017 RESID 30 (R): CA 56.200 56.200 56.382 -0.182 RESID 30 (R): CB 30.800 30.800 30.265 0.535 RESID 30 (R): H 8.070 8.070 7.929 0.141 RESID 31 (F): N 120.500 120.500 118.057 2.443 RESID 31 (F): CB 38.800 38.800 40.033 -1.234 RESID 31 (F): H 8.240 8.240 7.654 0.586 RESID 32 (P): HA 4.440 4.440 4.338 0.102 RESID 32 (P): C 177.200 177.200 176.257 0.943 RESID 32 (P): CA 63.400 63.400 63.617 -0.217 RESID 32 (P): CB 31.700 31.700 31.934 -0.234 RESID 33 (L): N 121.000 121.000 119.641 1.359 RESID 33 (L): HA 4.330 4.330 4.617 -0.287 RESID 33 (L): CA 55.600 55.600 53.572 2.028 RESID 33 (L): CB 42.100 42.100 43.006 -0.906 RESID 33 (L): H 8.290 8.290 7.777 0.513 RESID 34 (L): N 122.100 122.100 120.072 2.028 RESID 34 (L): HA 4.310 4.310 4.529 -0.219 RESID 34 (L): C 177.300 177.300 176.344 0.956 RESID 34 (L): CA 55.200 55.200 54.774 0.426 RESID 34 (L): CB 41.900 41.900 39.672 2.228 RESID 34 (L): H 8.110 8.110 8.683 -0.573 RESID 35 (A): N 123.400 123.400 122.389 1.011 RESID 35 (A): HA 4.280 4.280 4.417 -0.137 RESID 35 (A): C 177.600 177.600 177.831 -0.231 RESID 35 (A): CA 52.700 52.700 51.912 0.788 RESID 35 (A): CB 18.800 18.800 19.671 -0.871 RESID 35 (A): H 8.140 8.140 8.064 0.076 RESID 36 (L): N 120.000 120.000 115.801 4.199 RESID 36 (L): HA 4.260 4.260 3.715 0.545 RESID 36 (L): CA 55.500 55.500 56.919 -1.419 RESID 36 (L): CB 42.000 42.000 40.349 1.651 RESID 36 (L): H 7.990 7.990 7.977 0.013 RESID 37 (L): N 122.700 122.700 116.486 6.214 RESID 37 (L): HA 4.380 4.380 4.403 -0.023 RESID 37 (L): C 177.100 177.100 176.283 0.817 RESID 37 (L): CA 55.000 55.000 53.451 1.549 RESID 37 (L): CB 42.100 42.100 42.639 -0.539 RESID 37 (L): H 8.190 8.190 7.936 0.254 RESID 38 (R): N 121.600 121.600 122.089 -0.489 RESID 38 (R): HA 4.470 4.470 4.661 -0.191 RESID 38 (R): C 176.200 176.200 176.001 0.199 RESID 38 (R): CA 55.100 55.100 54.523 0.577 RESID 38 (R): CB 31.200 31.200 32.324 -1.124 RESID 38 (R): H 8.040 8.040 8.395 -0.355 RESID 39 (R): N 123.600 123.600 121.477 2.123 RESID 39 (R): HA 4.370 4.370 4.288 0.082 RESID 39 (R): C 175.500 175.500 176.261 -0.761 RESID 39 (R): CA 56.700 56.700 57.934 -1.234 RESID 39 (R): CB 31.200 31.200 30.432 0.768 RESID 39 (R): H 8.840 8.840 8.635 0.205 RESID 40 (T): N 113.900 113.900 111.600 2.300 RESID 40 (T): HA 4.770 4.770 4.341 0.429 RESID 40 (T): C 175.300 175.300 174.045 1.255 RESID 40 (T): CA 59.500 59.500 60.858 -1.358 RESID 40 (T): CB 71.700 71.700 69.249 2.451 RESID 40 (T): H 8.150 8.150 7.489 0.661 RESID 41 (L): N 123.100 123.100 128.375 -5.275 RESID 41 (L): HA 4.470 4.470 4.323 0.147 RESID 41 (L): C 179.700 179.700 177.239 2.461 RESID 41 (L): CA 54.900 54.900 55.186 -0.286 RESID 41 (L): CB 43.000 43.000 40.247 2.753 RESID 41 (L): H 9.480 9.480 8.932 0.548 RESID 42 (T): N 115.100 115.100 119.644 -4.544 RESID 42 (T): HA 4.580 4.580 4.286 0.294 RESID 42 (T): C 175.400 175.400 175.676 -0.276 RESID 42 (T): CA 60.900 60.900 61.273 -0.373 RESID 42 (T): CB 70.600 70.600 71.198 -0.598 RESID 42 (T): H 8.790 8.790 7.983 0.807 RESID 43 (E): N 121.400 121.400 122.332 -0.932 RESID 43 (E): HA 4.020 4.020 4.009 0.011 RESID 43 (E): C 179.100 179.100 178.288 0.812 RESID 43 (E): CA 59.700 59.700 60.148 -0.448 RESID 43 (E): CB 28.900 28.900 29.510 -0.610 RESID 43 (E): H 9.020 9.020 9.004 0.016 RESID 44 (E): N 118.300 118.300 118.302 -0.002 RESID 44 (E): HA 4.020 4.020 3.979 0.041 RESID 44 (E): C 179.700 179.700 179.119 0.581 RESID 44 (E): CA 60.200 60.200 59.628 0.572 RESID 44 (E): CB 29.000 29.000 28.966 0.034 RESID 44 (E): H 8.810 8.810 8.345 0.465 RESID 45 (Q): N 119.300 119.300 118.869 0.431 RESID 45 (Q): HA 4.220 4.220 4.298 -0.078 RESID 45 (Q): C 178.500 178.500 178.705 -0.205 RESID 45 (Q): CA 58.300 58.300 58.677 -0.377 RESID 45 (Q): CB 29.200 29.200 28.488 0.712 RESID 45 (Q): H 7.800 7.800 8.221 -0.421 RESID 46 (V): N 121.000 121.000 120.807 0.193 RESID 46 (V): HA 3.400 3.400 3.591 -0.191 RESID 46 (V): C 177.500 177.500 177.855 -0.355 RESID 46 (V): CA 67.600 67.600 67.135 0.465 RESID 46 (V): CB 31.300 31.300 31.561 -0.261 RESID 46 (V): H 8.420 8.420 8.470 -0.050 RESID 47 (Q): N 115.900 115.900 117.571 -1.671 RESID 47 (Q): HA 3.890 3.890 3.974 -0.084 RESID 47 (Q): C 178.500 178.500 178.125 0.375 RESID 47 (Q): CA 58.800 58.800 58.742 0.058 RESID 47 (Q): CB 27.700 27.700 28.129 -0.429 RESID 47 (Q): H 7.470 7.470 8.347 -0.877 RESID 48 (E): N 121.400 121.400 122.015 -0.615 RESID 48 (E): HA 4.120 4.120 4.039 0.081 RESID 48 (E): C 178.500 178.500 178.816 -0.316 RESID 48 (E): CA 59.300 59.300 59.538 -0.238 RESID 48 (E): CB 29.800 29.800 29.645 0.155 RESID 48 (E): H 7.940 7.940 8.110 -0.170 RESID 49 (V): N 120.300 120.300 120.008 0.292 RESID 49 (V): HA 3.590 3.590 3.715 -0.125 RESID 49 (V): CA 67.200 67.200 67.318 -0.118 RESID 49 (V): CB 31.500 31.500 31.615 -0.115 RESID 49 (V): H 8.580 8.580 8.251 0.329 RESID 50 (V): N 118.700 118.700 118.143 0.557 RESID 50 (V): HA 3.220 3.220 3.695 -0.475 RESID 50 (V): C 178.600 178.600 177.532 1.068 RESID 50 (V): CA 67.500 67.500 65.695 1.805 RESID 50 (V): CB 31.400 31.400 30.544 0.856 RESID 50 (V): H 8.350 8.350 8.080 0.270 RESID 51 (A): N 123.200 123.200 122.623 0.577 RESID 51 (A): HA 3.830 3.830 4.073 -0.243 RESID 51 (A): C 180.100 180.100 179.809 0.291 RESID 51 (A): CA 55.300 55.300 55.108 0.192 RESID 51 (A): CB 17.700 17.700 18.462 -0.762 RESID 51 (A): H 8.320 8.320 7.912 0.408 RESID 52 (K): N 117.200 117.200 117.520 -0.320 RESID 52 (K): HA 4.120 4.120 4.106 0.014 RESID 52 (K): C 180.200 180.200 179.006 1.194 RESID 52 (K): CA 59.200 59.200 58.246 0.954 RESID 52 (K): CB 32.700 32.700 31.989 0.711 RESID 52 (K): H 8.170 8.170 7.900 0.270 RESID 53 (L): N 118.600 118.600 118.650 -0.050 RESID 53 (L): HA 3.390 3.390 4.008 -0.618 RESID 53 (L): C 176.300 176.300 177.720 -1.420 RESID 53 (L): CA 56.300 56.300 56.369 -0.069 RESID 53 (L): CB 44.300 44.300 40.538 3.762 RESID 53 (L): H 8.170 8.170 8.400 -0.230 RESID 54 (T): N 103.000 103.000 107.801 -4.801 RESID 54 (T): HA 3.490 3.490 4.214 -0.724 RESID 54 (T): C 173.600 173.600 174.520 -0.920 RESID 54 (T): CA 60.800 60.800 62.743 -1.943 RESID 54 (T): CB 69.700 69.700 68.978 0.722 RESID 54 (T): H 6.990 6.990 7.607 -0.617 RESID 55 (D): N 126.400 126.400 123.059 3.341 RESID 55 (D): HA 4.630 4.630 4.926 -0.296 RESID 55 (D): CA 52.600 52.600 50.508 2.092 RESID 55 (D): CB 42.200 42.200 42.490 -0.290 RESID 55 (D): H 6.900 6.900 7.616 -0.716 RESID 56 (P): HA 4.340 4.340 4.244 0.096 RESID 56 (P): C 178.500 178.500 178.212 0.288 RESID 56 (P): CA 65.100 65.100 64.648 0.452 RESID 56 (P): CB 32.100 32.100 32.236 -0.136 RESID 57 (E): N 115.700 115.700 120.301 -4.601 RESID 57 (E): C 176.300 176.300 178.815 -2.515 RESID 57 (E): CA 59.600 59.600 59.504 0.096 RESID 57 (E): CB 29.400 29.400 29.272 0.128 RESID 57 (E): H 8.640 8.640 8.431 0.209 RESID 58 (S): N 115.000 115.000 114.407 0.593 RESID 58 (S): HA 4.260 4.260 4.196 0.064 RESID 58 (S): C 177.400 177.400 177.139 0.261 RESID 58 (S): CA 62.900 62.900 62.043 0.857 RESID 58 (S): CB 69.300 69.300 62.764 6.536 RESID 58 (S): H 8.180 8.180 8.685 -0.505 RESID 60 (A): N 123.000 123.000 123.713 -0.713 RESID 60 (A): HA 4.630 4.630 4.719 -0.089 RESID 60 (A): C 180.600 180.600 179.294 1.306 RESID 60 (A): CA 53.600 53.600 54.038 -0.438 RESID 60 (A): CB 19.200 19.200 19.289 -0.089 RESID 60 (A): H 8.020 8.020 7.544 0.476 RESID 61 (Q): N 114.000 114.000 117.847 -3.847 RESID 61 (Q): HA 4.020 4.020 4.118 -0.098 RESID 61 (Q): C 176.900 176.900 178.056 -1.156 RESID 61 (Q): CA 54.900 54.900 57.764 -2.864 RESID 61 (Q): CB 28.500 28.500 28.287 0.213 RESID 61 (Q): H 7.500 7.500 8.159 -0.659 RESID 62 (I): N 123.900 123.900 116.452 7.448 RESID 62 (I): HA 3.780 3.780 4.010 -0.230 RESID 62 (I): C 176.800 176.800 177.236 -0.436 RESID 62 (I): CA 65.900 65.900 63.182 2.717 RESID 62 (I): CB 37.700 37.700 38.148 -0.448 RESID 62 (I): H 7.240 7.240 7.709 -0.469 RESID 63 (D): N 114.100 114.100 118.447 -4.347 RESID 63 (D): HA 4.810 4.810 4.770 0.040 RESID 63 (D): C 177.500 177.500 177.410 0.090 RESID 63 (D): CA 51.700 51.700 53.609 -1.909 RESID 63 (D): CB 40.300 40.300 42.768 -2.468 RESID 63 (D): H 7.860 7.860 7.793 0.067 RESID 64 (G): N 104.800 104.800 107.978 -3.178 RESID 64 (G): C 173.400 173.400 173.938 -0.538 RESID 64 (G): CA 45.900 45.900 45.657 0.243 RESID 64 (G): H 7.860 7.860 8.540 -0.680 RESID 65 (V): N 117.700 117.700 115.509 2.191 RESID 65 (V): HA 4.500 4.500 4.680 -0.180 RESID 65 (V): C 173.300 173.300 174.175 -0.875 RESID 65 (V): CA 60.100 60.100 59.903 0.197 RESID 65 (V): CB 36.100 36.100 35.357 0.743 RESID 65 (V): H 7.550 7.550 7.520 0.030 RESID 66 (V): N 129.500 129.500 122.331 7.169 RESID 66 (V): HA 4.730 4.730 4.491 0.239 RESID 66 (V): C 174.300 174.300 174.676 -0.376 RESID 66 (V): CA 61.500 61.500 61.725 -0.225 RESID 66 (V): CB 31.800 31.800 32.847 -1.047 RESID 66 (V): H 8.540 8.540 8.354 0.186 RESID 67 (S): N 123.500 123.500 124.235 -0.735 RESID 67 (S): HA 5.510 5.510 4.791 0.719 RESID 67 (S): CA 55.700 55.700 56.790 -1.090 RESID 67 (S): CB 66.100 66.100 66.278 -0.178 RESID 67 (S): H 9.370 9.370 8.148 1.222 RESID 68 (K): C 177.100 177.100 178.230 -1.130 RESID 69 (D): N 114.800 114.800 119.289 -4.489 RESID 69 (D): HA 4.450 4.450 4.636 -0.186 RESID 69 (D): C 178.800 178.800 177.892 0.908 RESID 69 (D): CA 56.900 56.900 57.474 -0.574 RESID 69 (D): CB 40.400 40.400 40.238 0.162 RESID 69 (D): H 8.420 8.420 8.505 -0.085 RESID 70 (E): N 120.300 120.300 120.355 -0.055 RESID 70 (E): HA 4.150 4.150 4.165 -0.015 RESID 70 (E): C 178.000 178.000 178.377 -0.377 RESID 70 (E): CA 59.200 59.200 59.776 -0.576 RESID 70 (E): CB 28.600 28.600 28.959 -0.359 RESID 70 (E): H 7.600 7.600 8.601 -1.001 RESID 71 (I): N 119.100 119.100 121.187 -2.087 RESID 71 (I): HA 3.430 3.430 3.697 -0.267 RESID 71 (I): C 177.300 177.300 178.143 -0.843 RESID 71 (I): CA 67.300 67.300 65.017 2.283 RESID 71 (I): CB 37.800 37.800 37.633 0.167 RESID 71 (I): H 8.050 8.050 7.489 0.561 RESID 72 (E): N 116.200 116.200 120.031 -3.831 RESID 72 (E): HA 3.650 3.650 3.894 -0.244 RESID 72 (E): C 178.000 178.000 179.106 -1.106 RESID 72 (E): CA 61.000 61.000 59.866 1.134 RESID 72 (E): CB 30.200 30.200 29.203 0.997 RESID 72 (E): H 8.460 8.460 8.262 0.198 RESID 73 (K): N 118.600 118.600 119.160 -0.560 RESID 73 (K): C 179.000 179.000 179.331 -0.331 RESID 73 (K): CA 59.400 59.400 58.518 0.882 RESID 73 (K): CB 32.600 32.600 31.957 0.643 RESID 73 (K): H 8.020 8.020 8.059 -0.039 RESID 74 (F): N 118.500 118.500 119.519 -1.019 RESID 74 (F): HA 4.320 4.320 4.273 0.047 RESID 74 (F): C 179.400 179.400 177.899 1.501 RESID 74 (F): CA 61.300 61.300 61.755 -0.455 RESID 74 (F): CB 38.300 38.300 39.182 -0.882 RESID 74 (F): H 8.870 8.870 8.255 0.615 RESID 75 (I): N 119.000 119.000 120.255 -1.255 RESID 75 (I): HA 3.770 3.770 3.615 0.155 RESID 75 (I): C 177.900 177.900 177.869 0.031 RESID 75 (I): CA 66.800 66.800 64.942 1.858 RESID 75 (I): CB 38.500 38.500 37.703 0.797 RESID 75 (I): H 8.570 8.570 8.337 0.233 RESID 76 (A): N 122.200 122.200 121.394 0.806 RESID 76 (A): HA 4.570 4.570 4.008 0.562 RESID 76 (A): C 181.000 181.000 178.920 2.080 RESID 76 (A): CA 54.600 54.600 54.688 -0.088 RESID 76 (A): CB 18.400 18.400 18.072 0.328 RESID 76 (A): H 8.230 8.230 8.279 -0.049 RESID 77 (D): N 117.200 117.200 117.930 -0.730 RESID 77 (D): HA 4.440 4.440 4.404 0.036 RESID 77 (D): C 177.200 177.200 177.775 -0.575 RESID 77 (D): CA 56.700 56.700 56.503 0.197 RESID 77 (D): CB 41.100 41.100 41.119 -0.019 RESID 77 (D): H 7.900 7.900 7.706 0.194 RESID 78 (V): N 118.100 118.100 119.948 -1.848 RESID 78 (V): HA 3.970 3.970 4.185 -0.215 RESID 78 (V): C 177.800 177.800 175.201 2.599 RESID 78 (V): CA 64.800 64.800 62.274 2.526 RESID 78 (V): CB 32.700 32.700 29.678 3.022 RESID 78 (V): H 7.730 7.730 7.666 0.064 RESID 79 (T): N 109.800 109.800 110.850 -1.050 RESID 79 (T): HA 4.100 4.100 4.015 0.085 RESID 79 (T): C 175.700 175.700 174.469 1.231 RESID 79 (T): CA 69.400 69.400 64.029 5.371 RESID 79 (T): CB 63.100 63.100 67.916 -4.816 RESID 79 (T): H 8.830 8.830 7.593 1.237 RESID 80 (K): N 115.700 115.700 119.450 -3.750 RESID 80 (K): HA 4.010 4.010 4.399 -0.389 RESID 80 (K): CA 55.700 55.700 57.229 -1.529 RESID 80 (K): CB 28.400 28.400 33.215 -4.815 RESID 80 (K): H 8.440 8.440 7.939 0.501 RESID 81 (D): N 119.600 119.600 117.168 2.432 RESID 81 (D): HA 4.850 4.850 4.340 0.510 RESID 81 (D): C 174.400 174.400 175.461 -1.061 RESID 81 (D): CA 51.200 51.200 56.882 -5.682 RESID 81 (D): CB 44.400 44.400 40.278 4.122 RESID 81 (D): H 8.140 8.140 7.999 0.141 RESID 82 (E): N 120.500 120.500 120.216 0.284 RESID 82 (E): HA 4.450 4.450 4.811 -0.361 RESID 82 (E): CA 54.200 54.200 53.247 0.953 RESID 82 (E): CB 29.900 29.900 30.747 -0.847 RESID 82 (E): H 8.810 8.810 8.050 0.760 RESID 83 (P): HA 4.650 4.650 4.823 -0.173 RESID 83 (P): C 176.900 176.900 176.325 0.575 RESID 83 (P): CA 62.400 62.400 62.247 0.153 RESID 83 (P): CB 32.600 32.600 31.717 0.883 RESID 84 (T): N 115.300 115.300 118.645 -3.345 RESID 84 (T): HA 4.590 4.590 4.443 0.147 RESID 84 (T): C 175.000 175.000 175.796 -0.796 RESID 84 (T): CA 59.800 59.800 59.680 0.120 RESID 84 (T): CB 71.700 71.700 71.521 0.179 RESID 84 (T): H 9.550 9.550 8.938 0.612 RESID 85 (A): N 124.400 124.400 124.693 -0.293 RESID 85 (A): HA 4.060 4.060 4.065 -0.005 RESID 85 (A): C 180.900 180.900 179.481 1.419 RESID 85 (A): CA 55.300 55.300 55.501 -0.201 RESID 85 (A): CB 18.000 18.000 18.580 -0.580 RESID 85 (A): H 8.970 8.970 8.781 0.189 RESID 86 (Q): N 116.500 116.500 118.295 -1.795 RESID 86 (Q): HA 4.120 4.120 3.997 0.123 RESID 86 (Q): CA 58.900 58.900 58.851 0.049 RESID 86 (Q): CB 28.100 28.100 28.146 -0.046 RESID 86 (Q): H 8.680 8.680 8.225 0.455 RESID 87 (D): N 122.300 122.300 120.218 2.082 RESID 87 (D): HA 4.600 4.600 4.385 0.215 RESID 87 (D): C 178.200 178.200 178.662 -0.462 RESID 87 (D): CA 57.800 57.800 57.656 0.144 RESID 87 (D): CB 39.700 39.700 40.617 -0.917 RESID 87 (D): H 7.820 7.820 7.745 0.075 RESID 88 (I): N 120.900 120.900 119.866 1.034 RESID 88 (I): HA 3.480 3.480 3.757 -0.277 RESID 88 (I): C 177.800 177.800 178.141 -0.341 RESID 88 (I): CA 65.800 65.800 64.679 1.121 RESID 88 (I): CB 38.300 38.300 37.832 0.468 RESID 88 (I): H 8.160 8.160 8.195 -0.035 RESID 89 (S): N 113.200 113.200 115.381 -2.181 RESID 89 (S): HA 4.240 4.240 4.102 0.138 RESID 89 (S): C 177.200 177.200 176.803 0.397 RESID 89 (S): CA 61.700 61.700 62.121 -0.421 RESID 89 (S): CB 62.700 62.700 63.098 -0.398 RESID 89 (S): H 7.970 7.970 8.347 -0.377 RESID 90 (R): N 123.100 123.100 121.296 1.804 RESID 90 (R): HA 4.110 4.110 4.099 0.011 RESID 90 (R): CA 59.900 59.900 58.948 0.952 RESID 90 (R): CB 31.700 31.700 29.801 1.899 RESID 90 (R): H 8.450 8.450 8.058 0.392 RESID 91 (V): N 119.200 119.200 119.672 -0.472 RESID 91 (V): HA 3.430 3.430 3.654 -0.224 RESID 91 (V): C 177.300 177.300 177.991 -0.691 RESID 91 (V): CA 66.800 66.800 66.426 0.374 RESID 91 (V): CB 31.700 31.700 31.004 0.696 RESID 91 (V): H 8.140 8.140 8.292 -0.152 RESID 92 (A): N 121.100 121.100 121.660 -0.560 RESID 92 (A): HA 3.960 3.960 3.991 -0.031 RESID 92 (A): C 179.200 179.200 179.910 -0.710 RESID 92 (A): CA 55.900 55.900 55.515 0.385 RESID 92 (A): CB 18.400 18.400 17.989 0.411 RESID 92 (A): H 9.020 9.020 8.515 0.505 RESID 93 (S): N 112.100 112.100 114.139 -2.039 RESID 93 (S): HA 4.240 4.240 4.227 0.013 RESID 93 (S): C 177.300 177.300 177.018 0.282 RESID 93 (S): CA 62.000 62.000 61.242 0.757 RESID 93 (S): CB 62.700 62.700 62.906 -0.205 RESID 93 (S): H 8.730 8.730 8.037 0.693 RESID 94 (R): N 122.500 122.500 121.133 1.367 RESID 94 (R): HA 4.260 4.260 4.104 0.156 RESID 94 (R): C 179.900 179.900 179.041 0.859 RESID 94 (R): CA 57.800 57.800 58.188 -0.388 RESID 94 (R): CB 29.200 29.200 29.705 -0.505 RESID 94 (R): H 7.520 7.520 8.067 -0.547 RESID 95 (L): N 121.500 121.500 116.104 5.396 RESID 95 (L): HA 4.240 4.240 4.220 0.020 RESID 95 (L): C 179.000 179.000 178.066 0.934 RESID 95 (L): CA 58.100 58.100 57.511 0.589 RESID 95 (L): CB 41.800 41.800 40.979 0.821 RESID 95 (L): H 8.350 8.350 8.048 0.302 RESID 96 (A): N 121.900 121.900 120.261 1.639 RESID 96 (A): HA 4.320 4.320 4.125 0.195 RESID 96 (A): C 182.200 182.200 179.930 2.270 RESID 96 (A): CA 55.100 55.100 54.470 0.630 RESID 96 (A): CB 18.000 18.000 18.619 -0.619 RESID 96 (A): H 8.740 8.740 8.247 0.493 RESID 97 (A): N 121.400 121.400 121.211 0.189 RESID 97 (A): HA 4.230 4.230 4.256 -0.026 RESID 97 (A): C 179.200 179.200 178.809 0.391 RESID 97 (A): CA 54.600 54.600 53.828 0.772 RESID 97 (A): CB 18.000 18.000 18.787 -0.787 RESID 97 (A): H 8.190 8.190 7.825 0.365 RESID 98 (G): N 103.500 103.500 107.393 -3.893 RESID 98 (G): C 173.700 173.700 174.254 -0.554 RESID 98 (G): CA 44.800 44.800 44.121 0.679 RESID 98 (G): H 7.710 7.710 7.908 -0.198 RESID 99 (G): N 107.600 107.600 108.909 -1.309 RESID 99 (G): CA 45.200 45.200 44.885 0.315 RESID 99 (G): H 7.710 7.710 7.382 0.328 RESID 100 (W): N 123.600 123.600 127.966 -4.366 RESID 100 (W): CB 52.300 52.300 28.617 23.683 RESID 100 (W): H 7.820 7.820 8.198 -0.378 RESID 101 (P): HA 3.930 3.930 4.282 -0.352 RESID 101 (P): C 175.600 175.600 175.428 0.172 RESID 101 (P): CA 62.600 62.600 63.819 -1.219 RESID 101 (P): CB 34.200 34.200 30.825 3.376 RESID 102 (L): N 122.800 122.800 121.459 1.341 RESID 102 (L): H 8.470 8.470 7.695 0.775 RESID 103 (A): HA 4.660 4.660 4.515 0.145 RESID 103 (A): C 177.100 177.100 177.045 0.055 RESID 103 (A): CA 51.500 51.500 52.045 -0.545 RESID 103 (A): CB 21.700 21.700 19.491 2.209 RESID 104 (G): N 108.500 108.500 110.668 -2.168 RESID 104 (G): C 173.900 173.900 173.740 0.160 RESID 104 (G): CA 45.900 45.900 44.959 0.941 RESID 104 (G): H 8.700 8.700 8.647 0.053 RESID 105 (V): N 116.700 116.700 119.994 -3.294 RESID 105 (V): HA 4.220 4.220 4.144 0.076 RESID 105 (V): C 174.700 174.700 175.247 -0.547 RESID 105 (V): CA 61.000 61.000 62.639 -1.639 RESID 105 (V): CB 33.100 33.100 31.876 1.224 RESID 105 (V): H 7.660 7.660 7.550 0.110 RESID 106 (D): N 125.100 125.100 124.705 0.395 RESID 106 (D): HA 4.670 4.670 4.714 -0.044 RESID 106 (D): C 176.500 176.500 175.563 0.937 RESID 106 (D): CA 54.000 54.000 53.256 0.744 RESID 106 (D): CB 41.300 41.300 43.700 -2.400 RESID 106 (D): H 8.600 8.600 8.389 0.211 RESID 107 (S): N 117.400 117.400 113.782 3.618 RESID 107 (S): HA 4.320 4.320 4.591 -0.271 RESID 107 (S): C 175.400 175.400 175.680 -0.280 RESID 107 (S): CA 59.500 59.500 59.242 0.258 RESID 107 (S): CB 63.200 63.200 64.040 -0.840 RESID 107 (S): H 8.560 8.560 8.518 0.042 RESID 108 (T): N 115.100 115.100 118.663 -3.563 RESID 108 (T): HA 4.260 4.260 4.176 0.084 RESID 108 (T): C 174.800 174.800 175.364 -0.564 RESID 108 (T): CA 63.000 63.000 63.864 -0.864 RESID 108 (T): CB 69.300 69.300 68.721 0.579 RESID 108 (T): H 8.230 8.230 7.965 0.265 RESID 109 (A): N 125.000 125.000 122.199 2.801 RESID 109 (A): HA 4.360 4.360 4.402 -0.042 RESID 109 (A): C 177.500 177.500 176.732 0.768 RESID 109 (A): CA 52.500 52.500 52.096 0.404 RESID 109 (A): CB 19.100 19.100 19.045 0.055 RESID 109 (A): H 8.020 8.020 8.702 -0.682 RESID 110 (L): N 119.400 119.400 119.794 -0.394 RESID 110 (L): HA 4.350 4.350 4.571 -0.221 RESID 110 (L): C 176.800 176.800 176.229 0.571 RESID 110 (L): CA 55.000 55.000 53.573 1.427 RESID 110 (L): CB 42.000 42.000 43.596 -1.596 RESID 110 (L): H 7.880 7.880 7.131 0.749 RESID 111 (N): N 118.700 118.700 118.746 -0.046 RESID 111 (N): HA 4.730 4.730 4.378 0.352 RESID 111 (N): C 173.600 173.600 173.067 0.533 RESID 111 (N): CA 52.900 52.900 53.650 -0.750 RESID 111 (N): CB 39.000 39.000 38.091 0.909 RESID 111 (N): H 8.230 8.230 8.475 -0.245 N HA C CA CB H RESID 11 (T): -0.706 -0.109 1.397 0.174 -0.303 -0.018 RESID 12 (L): 0.677 ----- 1.384 0.559 -1.809 -0.099 RESID 13 (E): -4.450 -0.024 0.698 -0.094 0.585 -0.377 RESID 14 (A): -1.974 ----- ----- 0.443 -1.723 0.440 RESID 15 (Q): -3.106 0.010 0.701 0.740 0.073 -0.375 RESID 16 (T): -2.747 ----- 0.382 -1.390 1.032 0.385 RESID 17 (Q): -5.404 ----- -0.285 0.917 -0.777 -0.018 RESID 18 (G): -5.543 ----- ----- -0.933 ----- -0.279 RESID 19 (P): ----- 0.069 1.226 0.389 -0.068 ----- RESID 20 (G): 1.949 ----- 1.545 0.260 ----- 1.001 RESID 21 (S): -4.476 -0.552 0.868 2.586 0.938 -0.241 RESID 22 (P): ----- 0.020 1.089 0.130 1.591 ----- RESID 23 (E): -0.406 -0.210 -0.128 1.081 -1.169 0.325 RESID 24 (G): -2.402 ----- -0.593 -0.219 ----- -0.163 RESID 25 (V): 2.045 0.057 ----- 0.144 0.228 0.496 RESID 27 (P): ----- 0.037 0.485 -1.330 0.188 ----- RESID 28 (T): 0.460 0.146 -0.462 -2.830 1.493 -0.466 RESID 29 (D): 2.003 -0.355 ----- 0.602 -0.251 0.399 RESID 30 (R): 1.498 0.052 0.017 -0.182 0.535 0.141 RESID 31 (F): 2.443 ----- ----- ----- -1.234 0.586 RESID 32 (P): ----- 0.102 0.943 -0.217 -0.234 ----- RESID 33 (L): 1.359 -0.287 ----- 2.028 -0.906 0.513 RESID 34 (L): 2.028 -0.219 0.956 0.426 2.228 -0.573 RESID 35 (A): 1.011 -0.137 -0.231 0.788 -0.871 0.076 RESID 36 (L): 4.199 0.545 ----- -1.419 1.651 0.013 RESID 37 (L): 6.214 -0.023 0.817 1.549 -0.539 0.254 RESID 38 (R): -0.489 -0.191 0.199 0.577 -1.124 -0.355 RESID 39 (R): 2.123 0.082 -0.761 -1.234 0.768 0.205 RESID 40 (T): 2.300 0.429 1.255 -1.358 2.451 0.661 RESID 41 (L): -5.275 0.147 2.461 -0.286 2.753 0.548 RESID 42 (T): -4.544 0.294 -0.276 -0.373 -0.598 0.807 RESID 43 (E): -0.932 0.011 0.812 -0.448 -0.610 0.016 RESID 44 (E): -0.002 0.041 0.581 0.572 0.034 0.465 RESID 45 (Q): 0.431 -0.078 -0.205 -0.377 0.712 -0.421 RESID 46 (V): 0.193 -0.191 -0.355 0.465 -0.261 -0.050 RESID 47 (Q): -1.671 -0.084 0.375 0.058 -0.429 -0.877 RESID 48 (E): -0.615 0.081 -0.316 -0.238 0.155 -0.170 RESID 49 (V): 0.292 -0.125 ----- -0.118 -0.115 0.329 RESID 50 (V): 0.557 -0.475 1.068 1.805 0.856 0.270 RESID 51 (A): 0.577 -0.243 0.291 0.192 -0.762 0.408 RESID 52 (K): -0.320 0.014 1.194 0.954 0.711 0.270 RESID 53 (L): -0.050 -0.618 -1.420 -0.069 3.762 -0.230 RESID 54 (T): -4.801 -0.724 -0.920 -1.943 0.722 -0.617 RESID 55 (D): 3.341 -0.296 ----- 2.092 -0.290 -0.716 RESID 56 (P): ----- 0.096 0.288 0.452 -0.136 ----- RESID 57 (E): -4.601 ----- -2.515 0.096 0.128 0.209 RESID 58 (S): 0.593 0.064 0.261 0.857 6.536 -0.505 RESID 60 (A): -0.713 -0.089 1.306 -0.438 -0.089 0.476 RESID 61 (Q): -3.847 -0.098 -1.156 -2.864 0.213 -0.659 RESID 62 (I): 7.448 -0.230 -0.436 2.717 -0.448 -0.469 RESID 63 (D): -4.347 0.040 0.090 -1.909 -2.468 0.067 RESID 64 (G): -3.178 ----- -0.538 0.243 ----- -0.680 RESID 65 (V): 2.191 -0.180 -0.875 0.197 0.743 0.030 RESID 66 (V): 7.169 0.239 -0.376 -0.225 -1.047 0.186 RESID 67 (S): -0.735 0.719 ----- -1.090 -0.178 1.222 RESID 68 (K): ----- ----- -1.130 ----- ----- ----- RESID 69 (D): -4.489 -0.186 0.908 -0.574 0.162 -0.085 RESID 70 (E): -0.055 -0.015 -0.377 -0.576 -0.359 -1.001 RESID 71 (I): -2.087 -0.267 -0.843 2.283 0.167 0.561 RESID 72 (E): -3.831 -0.244 -1.106 1.134 0.997 0.198 RESID 73 (K): -0.560 ----- -0.331 0.882 0.643 -0.039 RESID 74 (F): -1.019 0.047 1.501 -0.455 -0.882 0.615 RESID 75 (I): -1.255 0.155 0.031 1.858 0.797 0.233 RESID 76 (A): 0.806 0.562 2.080 -0.088 0.328 -0.049 RESID 77 (D): -0.730 0.036 -0.575 0.197 -0.019 0.194 RESID 78 (V): -1.848 -0.215 2.599 2.526 3.022 0.064 RESID 79 (T): -1.050 0.085 1.231 5.371 -4.816 1.237 RESID 80 (K): -3.750 -0.389 ----- -1.529 -4.815 0.501 RESID 81 (D): 2.432 0.510 -1.061 -5.682 4.122 0.141 RESID 82 (E): 0.284 -0.361 ----- 0.953 -0.847 0.760 RESID 83 (P): ----- -0.173 0.575 0.153 0.883 ----- RESID 84 (T): -3.345 0.147 -0.796 0.120 0.179 0.612 RESID 85 (A): -0.293 -0.005 1.419 -0.201 -0.580 0.189 RESID 86 (Q): -1.795 0.123 ----- 0.049 -0.046 0.455 RESID 87 (D): 2.082 0.215 -0.462 0.144 -0.917 0.075 RESID 88 (I): 1.034 -0.277 -0.341 1.121 0.468 -0.035 RESID 89 (S): -2.181 0.138 0.397 -0.421 -0.398 -0.377 RESID 90 (R): 1.804 0.011 ----- 0.952 1.899 0.392 RESID 91 (V): -0.472 -0.224 -0.691 0.374 0.696 -0.152 RESID 92 (A): -0.560 -0.031 -0.710 0.385 0.411 0.505 RESID 93 (S): -2.039 0.013 0.282 0.757 -0.205 0.693 RESID 94 (R): 1.367 0.156 0.859 -0.388 -0.505 -0.547 RESID 95 (L): 5.396 0.020 0.934 0.589 0.821 0.302 RESID 96 (A): 1.639 0.195 2.270 0.630 -0.619 0.493 RESID 97 (A): 0.189 -0.026 0.391 0.772 -0.787 0.365 RESID 98 (G): -3.893 ----- -0.554 0.679 ----- -0.198 RESID 99 (G): -1.309 ----- ----- 0.315 ----- 0.328 RESID 100 (W): -4.366 ----- ----- ----- 23.683 -0.378 RESID 101 (P): ----- -0.352 0.172 -1.219 3.376 ----- RESID 102 (L): 1.341 ----- ----- ----- ----- 0.775 RESID 103 (A): ----- 0.145 0.055 -0.545 2.209 ----- RESID 104 (G): -2.168 ----- 0.160 0.941 ----- 0.053 RESID 105 (V): -3.294 0.076 -0.547 -1.639 1.224 0.110 RESID 106 (D): 0.395 -0.044 0.937 0.744 -2.400 0.211 RESID 107 (S): 3.618 -0.271 -0.280 0.258 -0.840 0.042 RESID 108 (T): -3.563 0.084 -0.564 -0.864 0.579 0.265 RESID 109 (A): 2.801 -0.042 0.768 0.404 0.055 -0.682 RESID 110 (L): -0.394 -0.221 0.571 1.427 -1.596 0.749 RESID 111 (N): -0.046 0.352 0.533 -0.750 0.909 -0.245 DATA CS_STAT_INFO N RMS: 2.806 ppm Count: 90 Average Difference: 0.438 +/- 2.787 ppm DATA CS_STAT_INFO HA RMS: 0.265 ppm Count: 98 Average Difference: -0.014 +/- 0.266 ppm DATA CS_STAT_INFO C RMS: 0.954 ppm Count: 83 Average Difference: -0.233 +/- 0.931 ppm DATA CS_STAT_INFO CA RMS: 1.329 ppm Count: 96 Average Difference: -0.152 +/- 1.327 ppm DATA CS_STAT_INFO CB RMS: 2.953 ppm Count: 90 Average Difference: -0.441 +/- 2.937 ppm DATA CS_STAT_INFO HN RMS: 0.466 ppm Count: 91 Average Difference: -0.111 +/- 0.455 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 10 (G): C 174.100 174.100 174.048 0.052 RESID 10 (G): CA 45.300 45.300 44.385 0.915 RESID 10 (G): H 8.500 8.500 8.566 -0.066 RESID 11 (T): N 113.700 113.700 113.224 0.476 RESID 11 (T): HA 4.350 4.350 4.280 0.070 RESID 11 (T): C 174.700 174.700 174.929 -0.229 RESID 11 (T): CA 62.000 62.000 61.501 0.499 RESID 11 (T): CB 69.800 69.800 69.682 0.118 RESID 11 (T): H 8.100 8.100 7.963 0.137 RESID 12 (L): N 124.100 124.100 122.031 2.069 RESID 12 (L): C 177.600 177.600 176.618 0.982 RESID 12 (L): CA 55.400 55.400 55.025 0.375 RESID 12 (L): CB 42.000 42.000 40.897 1.103 RESID 12 (L): H 8.380 8.380 8.360 0.020 RESID 13 (E): N 121.500 121.500 126.902 -5.402 RESID 13 (E): HA 4.220 4.220 4.155 0.065 RESID 13 (E): C 176.300 176.300 175.603 0.697 RESID 13 (E): CA 56.900 56.900 56.750 0.150 RESID 13 (E): CB 29.600 29.600 28.657 0.943 RESID 13 (E): H 8.440 8.440 8.683 -0.243 RESID 14 (A): N 124.300 124.300 127.909 -3.609 RESID 14 (A): CA 52.600 52.600 51.799 0.801 RESID 14 (A): CB 19.000 19.000 20.632 -1.632 RESID 14 (A): H 8.280 8.280 8.183 0.097 RESID 15 (Q): N 118.700 118.700 118.912 -0.212 RESID 15 (Q): HA 4.400 4.400 4.413 -0.013 RESID 15 (Q): C 176.300 176.300 174.840 1.460 RESID 15 (Q): CA 55.800 55.800 55.258 0.542 RESID 15 (Q): CB 29.300 29.300 30.405 -1.105 RESID 15 (Q): H 8.360 8.360 8.444 -0.084 RESID 16 (T): N 114.800 114.800 112.756 2.044 RESID 16 (T): C 174.400 174.400 174.138 0.262 RESID 16 (T): CA 62.000 62.000 61.543 0.457 RESID 16 (T): CB 69.700 69.700 69.892 -0.192 RESID 16 (T): H 8.200 8.200 8.552 -0.352 RESID 17 (Q): N 122.200 122.200 122.266 -0.066 RESID 17 (Q): C 175.900 175.900 175.868 0.032 RESID 17 (Q): CA 55.500 55.500 55.787 -0.287 RESID 17 (Q): CB 29.600 29.600 29.610 -0.010 RESID 17 (Q): H 8.430 8.430 8.481 -0.051 RESID 18 (G): N 110.100 110.100 112.668 -2.568 RESID 18 (G): CA 44.500 44.500 44.142 0.359 RESID 18 (G): H 8.360 8.360 8.353 0.007 RESID 19 (P): HA 4.460 4.460 4.565 -0.105 RESID 19 (P): C 177.700 177.700 177.449 0.251 RESID 19 (P): CA 63.600 63.600 62.294 1.306 RESID 19 (P): CB 31.900 31.900 32.252 -0.352 RESID 20 (G): N 109.600 109.600 107.883 1.717 RESID 20 (G): C 174.100 174.100 173.924 0.176 RESID 20 (G): CA 45.200 45.200 45.463 -0.263 RESID 20 (G): H 8.630 8.630 8.675 -0.045 RESID 21 (S): N 115.300 115.300 116.541 -1.241 RESID 21 (S): HA 4.460 4.460 4.775 -0.315 RESID 21 (S): C 174.100 174.100 173.803 0.297 RESID 21 (S): CA 58.300 58.300 58.975 -0.675 RESID 21 (S): CB 63.900 63.900 63.145 0.755 RESID 21 (S): H 8.150 8.150 8.374 -0.224 RESID 22 (P): HA 4.440 4.440 4.568 -0.128 RESID 22 (P): C 176.800 176.800 175.322 1.478 RESID 22 (P): CA 63.100 63.100 62.868 0.232 RESID 22 (P): CB 32.100 32.100 30.273 1.827 RESID 23 (E): N 120.900 120.900 120.062 0.838 RESID 23 (E): HA 4.280 4.280 4.377 -0.097 RESID 23 (E): C 177.000 177.000 176.827 0.173 RESID 23 (E): CA 56.600 56.600 55.657 0.943 RESID 23 (E): CB 30.400 30.400 30.370 0.030 RESID 23 (E): H 8.630 8.630 7.748 0.882 RESID 24 (G): N 109.800 109.800 113.984 -4.184 RESID 24 (G): C 173.600 173.600 174.039 -0.439 RESID 24 (G): CA 45.100 45.100 45.783 -0.683 RESID 24 (G): H 8.450 8.450 8.796 -0.346 RESID 25 (V): N 120.600 120.600 117.895 2.705 RESID 25 (V): HA 4.460 4.460 4.636 -0.176 RESID 25 (V): CA 59.700 59.700 58.499 1.200 RESID 25 (V): CB 32.600 32.600 32.945 -0.345 RESID 25 (V): H 7.990 7.990 7.604 0.386 RESID 27 (P): HA 4.520 4.520 4.559 -0.039 RESID 27 (P): C 177.200 177.200 176.448 0.752 RESID 27 (P): CA 63.100 63.100 62.185 0.915 RESID 27 (P): CB 32.000 32.000 32.504 -0.504 RESID 28 (T): N 113.000 113.000 112.020 0.980 RESID 28 (T): HA 4.270 4.270 4.283 -0.013 RESID 28 (T): C 174.400 174.400 174.873 -0.473 RESID 28 (T): CA 62.000 62.000 60.782 1.218 RESID 28 (T): CB 69.700 69.700 70.215 -0.515 RESID 28 (T): H 8.160 8.160 8.040 0.120 RESID 29 (D): N 122.100 122.100 120.890 1.210 RESID 29 (D): HA 4.580 4.580 4.168 0.412 RESID 29 (D): CA 54.300 54.300 56.500 -2.200 RESID 29 (D): CB 40.900 40.900 40.905 -0.005 RESID 29 (D): H 8.290 8.290 8.499 -0.209 RESID 30 (R): N 120.300 120.300 120.050 0.250 RESID 30 (R): HA 4.190 4.190 4.416 -0.226 RESID 30 (R): C 175.600 175.600 175.482 0.118 RESID 30 (R): CA 56.200 56.200 55.340 0.860 RESID 30 (R): CB 30.800 30.800 29.875 0.924 RESID 30 (R): H 8.070 8.070 7.919 0.151 RESID 31 (F): N 120.500 120.500 124.900 -4.400 RESID 31 (F): CB 38.800 38.800 39.288 -0.487 RESID 31 (F): H 8.240 8.240 8.446 -0.206 RESID 32 (P): HA 4.440 4.440 4.431 0.009 RESID 32 (P): C 177.200 177.200 175.784 1.416 RESID 32 (P): CA 63.400 63.400 63.367 0.033 RESID 32 (P): CB 31.700 31.700 31.679 0.021 RESID 33 (L): N 121.000 121.000 120.314 0.686 RESID 33 (L): HA 4.330 4.330 4.481 -0.151 RESID 33 (L): CA 55.600 55.600 53.845 1.755 RESID 33 (L): CB 42.100 42.100 42.296 -0.196 RESID 33 (L): H 8.290 8.290 7.389 0.901 RESID 34 (L): N 122.100 122.100 121.861 0.239 RESID 34 (L): HA 4.310 4.310 4.297 0.013 RESID 34 (L): C 177.300 177.300 176.415 0.885 RESID 34 (L): CA 55.200 55.200 54.692 0.508 RESID 34 (L): CB 41.900 41.900 40.509 1.391 RESID 34 (L): H 8.110 8.110 8.466 -0.356 RESID 35 (A): N 123.400 123.400 128.343 -4.943 RESID 35 (A): HA 4.280 4.280 4.280 0.000 RESID 35 (A): C 177.600 177.600 176.596 1.004 RESID 35 (A): CA 52.700 52.700 52.461 0.239 RESID 35 (A): CB 18.800 18.800 17.994 0.806 RESID 35 (A): H 8.140 8.140 8.250 -0.110 RESID 36 (L): N 120.000 120.000 123.820 -3.820 RESID 36 (L): HA 4.260 4.260 4.613 -0.353 RESID 36 (L): CA 55.500 55.500 53.844 1.656 RESID 36 (L): CB 42.000 42.000 43.254 -1.254 RESID 36 (L): H 7.990 7.990 7.969 0.021 RESID 37 (L): N 122.700 122.700 119.600 3.100 RESID 37 (L): HA 4.380 4.380 4.018 0.362 RESID 37 (L): C 177.100 177.100 176.031 1.069 RESID 37 (L): CA 55.000 55.000 55.335 -0.335 RESID 37 (L): CB 42.100 42.100 40.971 1.129 RESID 37 (L): H 8.190 8.190 8.409 -0.219 RESID 38 (R): N 121.600 121.600 121.917 -0.317 RESID 38 (R): HA 4.470 4.470 4.575 -0.105 RESID 38 (R): C 176.200 176.200 176.795 -0.595 RESID 38 (R): CA 55.100 55.100 54.576 0.524 RESID 38 (R): CB 31.200 31.200 31.203 -0.003 RESID 38 (R): H 8.040 8.040 8.041 -0.001 RESID 39 (R): N 123.600 123.600 112.462 11.138 RESID 39 (R): HA 4.370 4.370 4.121 0.249 RESID 39 (R): C 175.500 175.500 175.364 0.136 RESID 39 (R): CA 56.700 56.700 57.840 -1.140 RESID 39 (R): CB 31.200 31.200 28.847 2.353 RESID 39 (R): H 8.840 8.840 8.584 0.256 RESID 40 (T): N 113.900 113.900 111.973 1.927 RESID 40 (T): HA 4.770 4.770 4.301 0.469 RESID 40 (T): C 175.300 175.300 174.538 0.762 RESID 40 (T): CA 59.500 59.500 62.532 -3.032 RESID 40 (T): CB 71.700 71.700 69.214 2.486 RESID 40 (T): H 8.150 8.150 7.628 0.522 RESID 41 (L): N 123.100 123.100 127.744 -4.644 RESID 41 (L): HA 4.470 4.470 4.602 -0.132 RESID 41 (L): C 179.700 179.700 176.976 2.724 RESID 41 (L): CA 54.900 54.900 54.392 0.508 RESID 41 (L): CB 43.000 43.000 40.458 2.542 RESID 41 (L): H 9.480 9.480 8.773 0.707 RESID 42 (T): N 115.100 115.100 118.789 -3.689 RESID 42 (T): HA 4.580 4.580 4.256 0.324 RESID 42 (T): C 175.400 175.400 175.563 -0.163 RESID 42 (T): CA 60.900 60.900 61.248 -0.347 RESID 42 (T): CB 70.600 70.600 70.781 -0.181 RESID 42 (T): H 8.790 8.790 8.962 -0.172 RESID 43 (E): N 121.400 121.400 122.454 -1.054 RESID 43 (E): HA 4.020 4.020 3.921 0.099 RESID 43 (E): C 179.100 179.100 178.367 0.733 RESID 43 (E): CA 59.700 59.700 60.461 -0.761 RESID 43 (E): CB 28.900 28.900 29.538 -0.638 RESID 43 (E): H 9.020 9.020 9.152 -0.132 RESID 44 (E): N 118.300 118.300 117.529 0.771 RESID 44 (E): HA 4.020 4.020 4.027 -0.007 RESID 44 (E): C 179.700 179.700 179.290 0.410 RESID 44 (E): CA 60.200 60.200 59.286 0.914 RESID 44 (E): CB 29.000 29.000 29.367 -0.367 RESID 44 (E): H 8.810 8.810 8.688 0.122 RESID 45 (Q): N 119.300 119.300 118.773 0.527 RESID 45 (Q): HA 4.220 4.220 4.130 0.090 RESID 45 (Q): C 178.500 178.500 178.685 -0.185 RESID 45 (Q): CA 58.300 58.300 58.556 -0.256 RESID 45 (Q): CB 29.200 29.200 28.964 0.236 RESID 45 (Q): H 7.800 7.800 7.726 0.074 RESID 46 (V): N 121.000 121.000 121.647 -0.647 RESID 46 (V): HA 3.400 3.400 3.645 -0.245 RESID 46 (V): C 177.500 177.500 178.181 -0.681 RESID 46 (V): CA 67.600 67.600 67.091 0.509 RESID 46 (V): CB 31.300 31.300 31.315 -0.015 RESID 46 (V): H 8.420 8.420 8.466 -0.046 RESID 47 (Q): N 115.900 115.900 117.473 -1.573 RESID 47 (Q): HA 3.890 3.890 3.937 -0.047 RESID 47 (Q): C 178.500 178.500 178.407 0.093 RESID 47 (Q): CA 58.800 58.800 58.543 0.257 RESID 47 (Q): CB 27.700 27.700 27.970 -0.270 RESID 47 (Q): H 7.470 7.470 8.367 -0.897 RESID 48 (E): N 121.400 121.400 120.961 0.439 RESID 48 (E): HA 4.120 4.120 4.054 0.066 RESID 48 (E): C 178.500 178.500 178.860 -0.360 RESID 48 (E): CA 59.300 59.300 59.648 -0.348 RESID 48 (E): CB 29.800 29.800 29.307 0.493 RESID 48 (E): H 7.940 7.940 7.972 -0.032 RESID 49 (V): N 120.300 120.300 120.265 0.035 RESID 49 (V): HA 3.590 3.590 3.710 -0.120 RESID 49 (V): CA 67.200 67.200 67.078 0.122 RESID 49 (V): CB 31.500 31.500 31.801 -0.301 RESID 49 (V): H 8.580 8.580 7.962 0.618 RESID 50 (V): N 118.700 118.700 119.315 -0.615 RESID 50 (V): HA 3.220 3.220 3.545 -0.325 RESID 50 (V): C 178.600 178.600 177.597 1.003 RESID 50 (V): CA 67.500 67.500 66.440 1.060 RESID 50 (V): CB 31.400 31.400 31.063 0.337 RESID 50 (V): H 8.350 8.350 8.067 0.283 RESID 51 (A): N 123.200 123.200 122.613 0.587 RESID 51 (A): HA 3.830 3.830 4.108 -0.278 RESID 51 (A): C 180.100 180.100 179.029 1.071 RESID 51 (A): CA 55.300 55.300 54.986 0.314 RESID 51 (A): CB 17.700 17.700 18.553 -0.853 RESID 51 (A): H 8.320 8.320 8.016 0.304 RESID 52 (K): N 117.200 117.200 117.783 -0.583 RESID 52 (K): HA 4.120 4.120 4.422 -0.302 RESID 52 (K): C 180.200 180.200 178.972 1.228 RESID 52 (K): CA 59.200 59.200 57.393 1.807 RESID 52 (K): CB 32.700 32.700 32.674 0.026 RESID 52 (K): H 8.170 8.170 7.936 0.234 RESID 53 (L): N 118.600 118.600 119.621 -1.021 RESID 53 (L): HA 3.390 3.390 3.527 -0.137 RESID 53 (L): C 176.300 176.300 178.016 -1.716 RESID 53 (L): CA 56.300 56.300 57.015 -0.715 RESID 53 (L): CB 44.300 44.300 41.747 2.553 RESID 53 (L): H 8.170 8.170 8.065 0.105 RESID 54 (T): N 103.000 103.000 110.548 -7.548 RESID 54 (T): HA 3.490 3.490 4.253 -0.763 RESID 54 (T): C 173.600 173.600 174.544 -0.944 RESID 54 (T): CA 60.800 60.800 62.368 -1.568 RESID 54 (T): CB 69.700 69.700 68.625 1.075 RESID 54 (T): H 6.990 6.990 7.365 -0.375 RESID 55 (D): N 126.400 126.400 122.993 3.407 RESID 55 (D): HA 4.630 4.630 5.123 -0.493 RESID 55 (D): CA 52.600 52.600 51.781 0.819 RESID 55 (D): CB 42.200 42.200 41.298 0.902 RESID 55 (D): H 6.900 6.900 7.608 -0.708 RESID 56 (P): HA 4.340 4.340 4.357 -0.017 RESID 56 (P): C 178.500 178.500 178.444 0.056 RESID 56 (P): CA 65.100 65.100 64.943 0.157 RESID 56 (P): CB 32.100 32.100 32.309 -0.209 RESID 57 (E): N 115.700 115.700 118.896 -3.196 RESID 57 (E): C 176.300 176.300 177.974 -1.674 RESID 57 (E): CA 59.600 59.600 59.198 0.402 RESID 57 (E): CB 29.400 29.400 28.751 0.649 RESID 57 (E): H 8.640 8.640 8.752 -0.112 RESID 58 (S): N 115.000 115.000 114.930 0.070 RESID 58 (S): HA 4.260 4.260 4.276 -0.016 RESID 58 (S): C 177.400 177.400 176.355 1.045 RESID 58 (S): CA 62.900 62.900 61.355 1.545 RESID 58 (S): CB 69.300 69.300 63.497 5.803 RESID 58 (S): H 8.180 8.180 7.788 0.392 RESID 60 (A): N 123.000 123.000 120.125 2.875 RESID 60 (A): HA 4.630 4.630 4.293 0.337 RESID 60 (A): C 180.600 180.600 178.673 1.927 RESID 60 (A): CA 53.600 53.600 54.285 -0.685 RESID 60 (A): CB 19.200 19.200 18.645 0.555 RESID 60 (A): H 8.020 8.020 8.230 -0.210 RESID 61 (Q): N 114.000 114.000 118.325 -4.325 RESID 61 (Q): HA 4.020 4.020 4.333 -0.313 RESID 61 (Q): C 176.900 176.900 177.478 -0.578 RESID 61 (Q): CA 54.900 54.900 56.752 -1.852 RESID 61 (Q): CB 28.500 28.500 29.186 -0.687 RESID 61 (Q): H 7.500 7.500 7.825 -0.325 RESID 62 (I): N 123.900 123.900 117.707 6.193 RESID 62 (I): HA 3.780 3.780 3.960 -0.180 RESID 62 (I): C 176.800 176.800 177.444 -0.644 RESID 62 (I): CA 65.900 65.900 63.839 2.061 RESID 62 (I): CB 37.700 37.700 38.342 -0.642 RESID 62 (I): H 7.240 7.240 8.218 -0.978 RESID 63 (D): N 114.100 114.100 119.247 -5.147 RESID 63 (D): HA 4.810 4.810 4.719 0.091 RESID 63 (D): C 177.500 177.500 177.170 0.330 RESID 63 (D): CA 51.700 51.700 53.785 -2.085 RESID 63 (D): CB 40.300 40.300 42.268 -1.968 RESID 63 (D): H 7.860 7.860 7.784 0.076 RESID 64 (G): N 104.800 104.800 107.778 -2.978 RESID 64 (G): C 173.400 173.400 173.879 -0.479 RESID 64 (G): CA 45.900 45.900 45.849 0.051 RESID 64 (G): H 7.860 7.860 8.606 -0.746 RESID 65 (V): N 117.700 117.700 120.168 -2.468 RESID 65 (V): HA 4.500 4.500 4.319 0.181 RESID 65 (V): C 173.300 173.300 174.704 -1.404 RESID 65 (V): CA 60.100 60.100 60.957 -0.857 RESID 65 (V): CB 36.100 36.100 33.864 2.236 RESID 65 (V): H 7.550 7.550 7.675 -0.125 RESID 66 (V): N 129.500 129.500 128.997 0.503 RESID 66 (V): HA 4.730 4.730 4.190 0.540 RESID 66 (V): C 174.300 174.300 175.237 -0.937 RESID 66 (V): CA 61.500 61.500 62.415 -0.915 RESID 66 (V): CB 31.800 31.800 30.805 0.995 RESID 66 (V): H 8.540 8.540 8.437 0.103 RESID 67 (S): N 123.500 123.500 123.275 0.225 RESID 67 (S): HA 5.510 5.510 4.799 0.711 RESID 67 (S): CA 55.700 55.700 56.640 -0.940 RESID 67 (S): CB 66.100 66.100 65.515 0.585 RESID 67 (S): H 9.370 9.370 8.036 1.334 RESID 68 (K): C 177.100 177.100 177.812 -0.712 RESID 69 (D): N 114.800 114.800 118.481 -3.681 RESID 69 (D): HA 4.450 4.450 4.351 0.099 RESID 69 (D): C 178.800 178.800 177.779 1.021 RESID 69 (D): CA 56.900 56.900 57.433 -0.533 RESID 69 (D): CB 40.400 40.400 40.152 0.248 RESID 69 (D): H 8.420 8.420 8.760 -0.340 RESID 70 (E): N 120.300 120.300 119.858 0.442 RESID 70 (E): HA 4.150 4.150 4.061 0.089 RESID 70 (E): C 178.000 178.000 178.591 -0.591 RESID 70 (E): CA 59.200 59.200 59.374 -0.174 RESID 70 (E): CB 28.600 28.600 29.259 -0.659 RESID 70 (E): H 7.600 7.600 8.159 -0.559 RESID 71 (I): N 119.100 119.100 120.576 -1.476 RESID 71 (I): HA 3.430 3.430 3.679 -0.249 RESID 71 (I): C 177.300 177.300 178.171 -0.871 RESID 71 (I): CA 67.300 67.300 65.593 1.708 RESID 71 (I): CB 37.800 37.800 37.758 0.042 RESID 71 (I): H 8.050 8.050 7.954 0.096 RESID 72 (E): N 116.200 116.200 119.814 -3.614 RESID 72 (E): HA 3.650 3.650 3.946 -0.296 RESID 72 (E): C 178.000 178.000 179.004 -1.004 RESID 72 (E): CA 61.000 61.000 59.723 1.277 RESID 72 (E): CB 30.200 30.200 29.216 0.984 RESID 72 (E): H 8.460 8.460 7.977 0.483 RESID 73 (K): N 118.600 118.600 120.139 -1.539 RESID 73 (K): C 179.000 179.000 179.111 -0.111 RESID 73 (K): CA 59.400 59.400 59.110 0.290 RESID 73 (K): CB 32.600 32.600 31.943 0.657 RESID 73 (K): H 8.020 8.020 7.679 0.341 RESID 74 (F): N 118.500 118.500 118.776 -0.276 RESID 74 (F): HA 4.320 4.320 4.251 0.069 RESID 74 (F): C 179.400 179.400 178.069 1.331 RESID 74 (F): CA 61.300 61.300 61.759 -0.459 RESID 74 (F): CB 38.300 38.300 39.093 -0.793 RESID 74 (F): H 8.870 8.870 8.219 0.651 RESID 75 (I): N 119.000 119.000 120.036 -1.036 RESID 75 (I): HA 3.770 3.770 3.578 0.192 RESID 75 (I): C 177.900 177.900 178.432 -0.532 RESID 75 (I): CA 66.800 66.800 65.335 1.465 RESID 75 (I): CB 38.500 38.500 37.746 0.754 RESID 75 (I): H 8.570 8.570 8.224 0.346 RESID 76 (A): N 122.200 122.200 121.669 0.531 RESID 76 (A): HA 4.570 4.570 3.990 0.580 RESID 76 (A): C 181.000 181.000 179.254 1.746 RESID 76 (A): CA 54.600 54.600 55.034 -0.434 RESID 76 (A): CB 18.400 18.400 17.949 0.451 RESID 76 (A): H 8.230 8.230 8.420 -0.190 RESID 77 (D): N 117.200 117.200 118.436 -1.236 RESID 77 (D): HA 4.440 4.440 4.422 0.018 RESID 77 (D): C 177.200 177.200 177.268 -0.068 RESID 77 (D): CA 56.700 56.700 56.441 0.259 RESID 77 (D): CB 41.100 41.100 41.110 -0.010 RESID 77 (D): H 7.900 7.900 7.721 0.179 RESID 78 (V): N 118.100 118.100 118.278 -0.178 RESID 78 (V): HA 3.970 3.970 4.129 -0.159 RESID 78 (V): C 177.800 177.800 175.411 2.389 RESID 78 (V): CA 64.800 64.800 62.477 2.323 RESID 78 (V): CB 32.700 32.700 30.534 2.166 RESID 78 (V): H 7.730 7.730 7.616 0.114 RESID 79 (T): N 109.800 109.800 111.468 -1.668 RESID 79 (T): HA 4.100 4.100 3.900 0.200 RESID 79 (T): C 175.700 175.700 174.535 1.165 RESID 79 (T): CA 69.400 69.400 64.362 5.038 RESID 79 (T): CB 63.100 63.100 67.624 -4.524 RESID 79 (T): H 8.830 8.830 7.665 1.165 RESID 80 (K): N 115.700 115.700 120.922 -5.222 RESID 80 (K): HA 4.010 4.010 4.270 -0.260 RESID 80 (K): CA 55.700 55.700 57.425 -1.725 RESID 80 (K): CB 28.400 28.400 32.881 -4.481 RESID 80 (K): H 8.440 8.440 7.586 0.854 RESID 81 (D): N 119.600 119.600 117.583 2.017 RESID 81 (D): HA 4.850 4.850 4.234 0.616 RESID 81 (D): C 174.400 174.400 175.386 -0.986 RESID 81 (D): CA 51.200 51.200 56.914 -5.714 RESID 81 (D): CB 44.400 44.400 39.822 4.578 RESID 81 (D): H 8.140 8.140 8.020 0.120 RESID 82 (E): N 120.500 120.500 121.228 -0.728 RESID 82 (E): HA 4.450 4.450 4.673 -0.223 RESID 82 (E): CA 54.200 54.200 53.335 0.865 RESID 82 (E): CB 29.900 29.900 30.412 -0.512 RESID 82 (E): H 8.810 8.810 8.115 0.695 RESID 83 (P): HA 4.650 4.650 4.624 0.026 RESID 83 (P): C 176.900 176.900 176.504 0.396 RESID 83 (P): CA 62.400 62.400 62.746 -0.346 RESID 83 (P): CB 32.600 32.600 31.951 0.649 RESID 84 (T): N 115.300 115.300 118.736 -3.436 RESID 84 (T): HA 4.590 4.590 4.388 0.202 RESID 84 (T): C 175.000 175.000 176.088 -1.088 RESID 84 (T): CA 59.800 59.800 59.397 0.403 RESID 84 (T): CB 71.700 71.700 70.675 1.025 RESID 84 (T): H 9.550 9.550 8.619 0.931 RESID 85 (A): N 124.400 124.400 127.454 -3.054 RESID 85 (A): HA 4.060 4.060 4.063 -0.003 RESID 85 (A): C 180.900 180.900 179.482 1.418 RESID 85 (A): CA 55.300 55.300 55.500 -0.200 RESID 85 (A): CB 18.000 18.000 18.565 -0.565 RESID 85 (A): H 8.970 8.970 8.854 0.116 RESID 86 (Q): N 116.500 116.500 117.847 -1.347 RESID 86 (Q): HA 4.120 4.120 4.014 0.106 RESID 86 (Q): CA 58.900 58.900 59.186 -0.286 RESID 86 (Q): CB 28.100 28.100 28.495 -0.395 RESID 86 (Q): H 8.680 8.680 8.174 0.506 RESID 87 (D): N 122.300 122.300 120.797 1.503 RESID 87 (D): HA 4.600 4.600 4.410 0.190 RESID 87 (D): C 178.200 178.200 178.625 -0.425 RESID 87 (D): CA 57.800 57.800 57.489 0.311 RESID 87 (D): CB 39.700 39.700 40.545 -0.845 RESID 87 (D): H 7.820 7.820 7.729 0.091 RESID 88 (I): N 120.900 120.900 119.931 0.969 RESID 88 (I): HA 3.480 3.480 3.750 -0.270 RESID 88 (I): C 177.800 177.800 178.222 -0.422 RESID 88 (I): CA 65.800 65.800 64.711 1.089 RESID 88 (I): CB 38.300 38.300 37.805 0.495 RESID 88 (I): H 8.160 8.160 8.167 -0.007 RESID 89 (S): N 113.200 113.200 115.364 -2.164 RESID 89 (S): HA 4.240 4.240 4.159 0.081 RESID 89 (S): C 177.200 177.200 176.804 0.396 RESID 89 (S): CA 61.700 61.700 61.813 -0.113 RESID 89 (S): CB 62.700 62.700 63.011 -0.311 RESID 89 (S): H 7.970 7.970 8.387 -0.417 RESID 90 (R): N 123.100 123.100 121.643 1.457 RESID 90 (R): HA 4.110 4.110 4.068 0.042 RESID 90 (R): CA 59.900 59.900 58.771 1.129 RESID 90 (R): CB 31.700 31.700 29.667 2.033 RESID 90 (R): H 8.450 8.450 8.028 0.422 RESID 91 (V): N 119.200 119.200 119.768 -0.568 RESID 91 (V): HA 3.430 3.430 3.591 -0.161 RESID 91 (V): C 177.300 177.300 177.808 -0.508 RESID 91 (V): CA 66.800 66.800 67.187 -0.387 RESID 91 (V): CB 31.700 31.700 31.507 0.193 RESID 91 (V): H 8.140 8.140 8.318 -0.178 RESID 92 (A): N 121.100 121.100 120.719 0.381 RESID 92 (A): HA 3.960 3.960 3.947 0.013 RESID 92 (A): C 179.200 179.200 179.879 -0.679 RESID 92 (A): CA 55.900 55.900 55.354 0.546 RESID 92 (A): CB 18.400 18.400 17.910 0.490 RESID 92 (A): H 9.020 9.020 8.329 0.691 RESID 93 (S): N 112.100 112.100 113.372 -1.272 RESID 93 (S): HA 4.240 4.240 4.194 0.046 RESID 93 (S): C 177.300 177.300 176.883 0.417 RESID 93 (S): CA 62.000 62.000 61.459 0.541 RESID 93 (S): CB 62.700 62.700 63.144 -0.444 RESID 93 (S): H 8.730 8.730 8.031 0.699 RESID 94 (R): N 122.500 122.500 121.309 1.191 RESID 94 (R): HA 4.260 4.260 4.089 0.171 RESID 94 (R): C 179.900 179.900 178.912 0.988 RESID 94 (R): CA 57.800 57.800 57.904 -0.104 RESID 94 (R): CB 29.200 29.200 29.478 -0.278 RESID 94 (R): H 7.520 7.520 8.025 -0.505 RESID 95 (L): N 121.500 121.500 117.335 4.165 RESID 95 (L): HA 4.240 4.240 4.141 0.099 RESID 95 (L): C 179.000 179.000 179.097 -0.097 RESID 95 (L): CA 58.100 58.100 57.867 0.233 RESID 95 (L): CB 41.800 41.800 40.854 0.946 RESID 95 (L): H 8.350 8.350 8.092 0.258 RESID 96 (A): N 121.900 121.900 121.150 0.750 RESID 96 (A): HA 4.320 4.320 4.176 0.144 RESID 96 (A): C 182.200 182.200 178.745 3.455 RESID 96 (A): CA 55.100 55.100 54.193 0.907 RESID 96 (A): CB 18.000 18.000 18.214 -0.214 RESID 96 (A): H 8.740 8.740 8.094 0.646 RESID 97 (A): N 121.400 121.400 120.375 1.025 RESID 97 (A): HA 4.230 4.230 4.277 -0.047 RESID 97 (A): C 179.200 179.200 179.677 -0.477 RESID 97 (A): CA 54.600 54.600 53.208 1.392 RESID 97 (A): CB 18.000 18.000 18.919 -0.919 RESID 97 (A): H 8.190 8.190 7.814 0.376 RESID 98 (G): N 103.500 103.500 108.400 -4.900 RESID 98 (G): C 173.700 173.700 174.253 -0.553 RESID 98 (G): CA 44.800 44.800 44.177 0.623 RESID 98 (G): H 7.710 7.710 7.832 -0.122 RESID 99 (G): N 107.600 107.600 108.891 -1.291 RESID 99 (G): CA 45.200 45.200 44.842 0.358 RESID 99 (G): H 7.710 7.710 7.640 0.070 RESID 100 (W): N 123.600 123.600 127.526 -3.926 RESID 100 (W): CB 52.300 52.300 28.402 23.898 RESID 100 (W): H 7.820 7.820 8.007 -0.187 RESID 101 (P): HA 3.930 3.930 4.227 -0.297 RESID 101 (P): C 175.600 175.600 175.858 -0.258 RESID 101 (P): CA 62.600 62.600 63.883 -1.283 RESID 101 (P): CB 34.200 34.200 31.262 2.938 RESID 102 (L): N 122.800 122.800 123.027 -0.227 RESID 102 (L): H 8.470 8.470 7.778 0.692 RESID 103 (A): HA 4.660 4.660 4.614 0.046 RESID 103 (A): C 177.100 177.100 177.599 -0.499 RESID 103 (A): CA 51.500 51.500 51.935 -0.435 RESID 103 (A): CB 21.700 21.700 18.489 3.211 RESID 104 (G): N 108.500 108.500 112.070 -3.570 RESID 104 (G): C 173.900 173.900 173.222 0.678 RESID 104 (G): CA 45.900 45.900 45.015 0.885 RESID 104 (G): H 8.700 8.700 8.386 0.314 RESID 105 (V): N 116.700 116.700 119.497 -2.797 RESID 105 (V): HA 4.220 4.220 4.244 -0.024 RESID 105 (V): C 174.700 174.700 174.999 -0.299 RESID 105 (V): CA 61.000 61.000 61.696 -0.696 RESID 105 (V): CB 33.100 33.100 31.891 1.209 RESID 105 (V): H 7.660 7.660 7.776 -0.116 RESID 106 (D): N 125.100 125.100 128.481 -3.381 RESID 106 (D): HA 4.670 4.670 4.854 -0.184 RESID 106 (D): C 176.500 176.500 176.740 -0.240 RESID 106 (D): CA 54.000 54.000 53.635 0.365 RESID 106 (D): CB 41.300 41.300 42.676 -1.376 RESID 106 (D): H 8.600 8.600 8.484 0.116 RESID 107 (S): N 117.400 117.400 121.233 -3.833 RESID 107 (S): HA 4.320 4.320 4.131 0.189 RESID 107 (S): C 175.400 175.400 175.629 -0.229 RESID 107 (S): CA 59.500 59.500 61.456 -1.956 RESID 107 (S): CB 63.200 63.200 63.454 -0.254 RESID 107 (S): H 8.560 8.560 8.874 -0.314 RESID 108 (T): N 115.100 115.100 115.804 -0.704 RESID 108 (T): HA 4.260 4.260 4.105 0.155 RESID 108 (T): C 174.800 174.800 174.502 0.298 RESID 108 (T): CA 63.000 63.000 65.151 -2.151 RESID 108 (T): CB 69.300 69.300 68.479 0.821 RESID 108 (T): H 8.230 8.230 8.373 -0.143 RESID 109 (A): N 125.000 125.000 120.818 4.182 RESID 109 (A): HA 4.360 4.360 4.575 -0.215 RESID 109 (A): C 177.500 177.500 175.577 1.923 RESID 109 (A): CA 52.500 52.500 51.919 0.581 RESID 109 (A): CB 19.100 19.100 19.785 -0.685 RESID 109 (A): H 8.020 8.020 7.876 0.144 RESID 110 (L): N 119.400 119.400 118.371 1.029 RESID 110 (L): HA 4.350 4.350 4.607 -0.257 RESID 110 (L): C 176.800 176.800 175.025 1.775 RESID 110 (L): CA 55.000 55.000 55.639 -0.638 RESID 110 (L): CB 42.000 42.000 44.981 -2.981 RESID 110 (L): H 7.880 7.880 7.779 0.101 RESID 111 (N): N 118.700 118.700 116.294 2.406 RESID 111 (N): HA 4.730 4.730 4.848 -0.118 RESID 111 (N): C 173.600 173.600 173.252 0.348 RESID 111 (N): CA 52.900 52.900 52.315 0.585 RESID 111 (N): CB 39.000 39.000 39.400 -0.400 RESID 111 (N): H 8.230 8.230 8.312 -0.082 N HA C CA CB H RESID 11 (T): 0.476 0.070 -0.229 0.499 0.118 0.137 RESID 12 (L): 2.069 ----- 0.982 0.375 1.103 0.020 RESID 13 (E): -5.402 0.065 0.697 0.150 0.943 -0.243 RESID 14 (A): -3.609 ----- ----- 0.801 -1.632 0.097 RESID 15 (Q): -0.212 -0.013 1.460 0.542 -1.105 -0.084 RESID 16 (T): 2.044 ----- 0.262 0.457 -0.192 -0.352 RESID 17 (Q): -0.066 ----- 0.032 -0.287 -0.010 -0.051 RESID 18 (G): -2.568 ----- ----- 0.359 ----- 0.007 RESID 19 (P): ----- -0.105 0.251 1.306 -0.352 ----- RESID 20 (G): 1.717 ----- 0.176 -0.263 ----- -0.045 RESID 21 (S): -1.241 -0.315 0.297 -0.675 0.755 -0.224 RESID 22 (P): ----- -0.128 1.478 0.232 1.827 ----- RESID 23 (E): 0.838 -0.097 0.173 0.943 0.030 0.882 RESID 24 (G): -4.184 ----- -0.439 -0.683 ----- -0.346 RESID 25 (V): 2.705 -0.176 ----- 1.200 -0.345 0.386 RESID 27 (P): ----- -0.039 0.752 0.915 -0.504 ----- RESID 28 (T): 0.980 -0.013 -0.473 1.218 -0.515 0.120 RESID 29 (D): 1.210 0.412 ----- -2.200 -0.005 -0.209 RESID 30 (R): 0.250 -0.226 0.118 0.860 0.924 0.151 RESID 31 (F): -4.400 ----- ----- ----- -0.487 -0.206 RESID 32 (P): ----- 0.009 1.416 0.033 0.021 ----- RESID 33 (L): 0.686 -0.151 ----- 1.755 -0.196 0.901 RESID 34 (L): 0.239 0.013 0.885 0.508 1.391 -0.356 RESID 35 (A): -4.943 0.000 1.004 0.239 0.806 -0.110 RESID 36 (L): -3.820 -0.353 ----- 1.656 -1.254 0.021 RESID 37 (L): 3.100 0.362 1.069 -0.335 1.129 -0.219 RESID 38 (R): -0.317 -0.105 -0.595 0.524 -0.003 -0.001 RESID 39 (R): 11.138 0.249 0.136 -1.140 2.353 0.256 RESID 40 (T): 1.927 0.469 0.762 -3.032 2.486 0.522 RESID 41 (L): -4.644 -0.132 2.724 0.508 2.542 0.707 RESID 42 (T): -3.689 0.324 -0.163 -0.347 -0.181 -0.172 RESID 43 (E): -1.054 0.099 0.733 -0.761 -0.638 -0.132 RESID 44 (E): 0.771 -0.007 0.410 0.914 -0.367 0.122 RESID 45 (Q): 0.527 0.090 -0.185 -0.256 0.236 0.074 RESID 46 (V): -0.647 -0.245 -0.681 0.509 -0.015 -0.046 RESID 47 (Q): -1.573 -0.047 0.093 0.257 -0.270 -0.897 RESID 48 (E): 0.439 0.066 -0.360 -0.348 0.493 -0.032 RESID 49 (V): 0.035 -0.120 ----- 0.122 -0.301 0.618 RESID 50 (V): -0.615 -0.325 1.003 1.060 0.337 0.283 RESID 51 (A): 0.587 -0.278 1.071 0.314 -0.853 0.304 RESID 52 (K): -0.583 -0.302 1.228 1.807 0.026 0.234 RESID 53 (L): -1.021 -0.137 -1.716 -0.715 2.553 0.105 RESID 54 (T): -7.548 -0.763 -0.944 -1.568 1.075 -0.375 RESID 55 (D): 3.407 -0.493 ----- 0.819 0.902 -0.708 RESID 56 (P): ----- -0.017 0.056 0.157 -0.209 ----- RESID 57 (E): -3.196 ----- -1.674 0.402 0.649 -0.112 RESID 58 (S): 0.070 -0.016 1.045 1.545 5.803 0.392 RESID 60 (A): 2.875 0.337 1.927 -0.685 0.555 -0.210 RESID 61 (Q): -4.325 -0.313 -0.578 -1.852 -0.687 -0.325 RESID 62 (I): 6.193 -0.180 -0.644 2.061 -0.642 -0.978 RESID 63 (D): -5.147 0.091 0.330 -2.085 -1.968 0.076 RESID 64 (G): -2.978 ----- -0.479 0.051 ----- -0.746 RESID 65 (V): -2.468 0.181 -1.404 -0.857 2.236 -0.125 RESID 66 (V): 0.503 0.540 -0.937 -0.915 0.995 0.103 RESID 67 (S): 0.225 0.711 ----- -0.940 0.585 1.334 RESID 68 (K): ----- ----- -0.712 ----- ----- ----- RESID 69 (D): -3.681 0.099 1.021 -0.533 0.248 -0.340 RESID 70 (E): 0.442 0.089 -0.591 -0.174 -0.659 -0.559 RESID 71 (I): -1.476 -0.249 -0.871 1.708 0.042 0.096 RESID 72 (E): -3.614 -0.296 -1.004 1.277 0.984 0.483 RESID 73 (K): -1.539 ----- -0.111 0.290 0.657 0.341 RESID 74 (F): -0.276 0.069 1.331 -0.459 -0.793 0.651 RESID 75 (I): -1.036 0.192 -0.532 1.465 0.754 0.346 RESID 76 (A): 0.531 0.580 1.746 -0.434 0.451 -0.190 RESID 77 (D): -1.236 0.018 -0.068 0.259 -0.010 0.179 RESID 78 (V): -0.178 -0.159 2.389 2.323 2.166 0.114 RESID 79 (T): -1.668 0.200 1.165 5.038 -4.524 1.165 RESID 80 (K): -5.222 -0.260 ----- -1.725 -4.481 0.854 RESID 81 (D): 2.017 0.616 -0.986 -5.714 4.578 0.120 RESID 82 (E): -0.728 -0.223 ----- 0.865 -0.512 0.695 RESID 83 (P): ----- 0.026 0.396 -0.346 0.649 ----- RESID 84 (T): -3.436 0.202 -1.088 0.403 1.025 0.931 RESID 85 (A): -3.054 -0.003 1.418 -0.200 -0.565 0.116 RESID 86 (Q): -1.347 0.106 ----- -0.286 -0.395 0.506 RESID 87 (D): 1.503 0.190 -0.425 0.311 -0.845 0.091 RESID 88 (I): 0.969 -0.270 -0.422 1.089 0.495 -0.007 RESID 89 (S): -2.164 0.081 0.396 -0.113 -0.311 -0.417 RESID 90 (R): 1.457 0.042 ----- 1.129 2.033 0.422 RESID 91 (V): -0.568 -0.161 -0.508 -0.387 0.193 -0.178 RESID 92 (A): 0.381 0.013 -0.679 0.546 0.490 0.691 RESID 93 (S): -1.272 0.046 0.417 0.541 -0.444 0.699 RESID 94 (R): 1.191 0.171 0.988 -0.104 -0.278 -0.505 RESID 95 (L): 4.165 0.099 -0.097 0.233 0.946 0.258 RESID 96 (A): 0.750 0.144 3.455 0.907 -0.214 0.646 RESID 97 (A): 1.025 -0.047 -0.477 1.392 -0.919 0.376 RESID 98 (G): -4.900 ----- -0.553 0.623 ----- -0.122 RESID 99 (G): -1.291 ----- ----- 0.358 ----- 0.070 RESID 100 (W): -3.926 ----- ----- ----- 23.898 -0.187 RESID 101 (P): ----- -0.297 -0.258 -1.283 2.938 ----- RESID 102 (L): -0.227 ----- ----- ----- ----- 0.692 RESID 103 (A): ----- 0.046 -0.499 -0.435 3.211 ----- RESID 104 (G): -3.570 ----- 0.678 0.885 ----- 0.314 RESID 105 (V): -2.797 -0.024 -0.299 -0.696 1.209 -0.116 RESID 106 (D): -3.381 -0.184 -0.240 0.365 -1.376 0.116 RESID 107 (S): -3.833 0.189 -0.229 -1.956 -0.254 -0.314 RESID 108 (T): -0.704 0.155 0.298 -2.151 0.821 -0.143 RESID 109 (A): 4.182 -0.215 1.923 0.581 -0.685 0.144 RESID 110 (L): 1.029 -0.257 1.775 -0.638 -2.981 0.101 RESID 111 (N): 2.406 -0.118 0.348 0.585 -0.400 -0.082 DATA CS_STAT_INFO N RMS: 2.890 ppm Count: 90 Average Difference: 0.670 +/- 2.827 ppm DATA CS_STAT_INFO HA RMS: 0.253 ppm Count: 98 Average Difference: -0.025 +/- 0.253 ppm DATA CS_STAT_INFO C RMS: 1.005 ppm Count: 83 Average Difference: -0.244 +/- 0.981 ppm DATA CS_STAT_INFO CA RMS: 1.271 ppm Count: 96 Average Difference: -0.121 +/- 1.272 ppm DATA CS_STAT_INFO CB RMS: 2.933 ppm Count: 90 Average Difference: -0.525 +/- 2.902 ppm DATA CS_STAT_INFO HN RMS: 0.435 ppm Count: 91 Average Difference: -0.094 +/- 0.427 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 10 (G): C 174.100 174.100 174.275 -0.175 RESID 10 (G): CA 45.300 45.300 44.154 1.146 RESID 10 (G): H 8.500 8.500 8.537 -0.037 RESID 11 (T): N 113.700 113.700 116.633 -2.933 RESID 11 (T): HA 4.350 4.350 4.551 -0.201 RESID 11 (T): C 174.700 174.700 173.943 0.757 RESID 11 (T): CA 62.000 62.000 62.301 -0.301 RESID 11 (T): CB 69.800 69.800 68.787 1.013 RESID 11 (T): H 8.100 8.100 8.376 -0.276 RESID 12 (L): N 124.100 124.100 128.014 -3.914 RESID 12 (L): C 177.600 177.600 175.814 1.786 RESID 12 (L): CA 55.400 55.400 55.006 0.394 RESID 12 (L): CB 42.000 42.000 43.181 -1.181 RESID 12 (L): H 8.380 8.380 8.447 -0.067 RESID 13 (E): N 121.500 121.500 123.905 -2.405 RESID 13 (E): HA 4.220 4.220 4.549 -0.329 RESID 13 (E): C 176.300 176.300 175.798 0.502 RESID 13 (E): CA 56.900 56.900 55.329 1.571 RESID 13 (E): CB 29.600 29.600 30.071 -0.471 RESID 13 (E): H 8.440 8.440 8.462 -0.022 RESID 14 (A): N 124.300 124.300 128.461 -4.161 RESID 14 (A): CA 52.600 52.600 52.385 0.215 RESID 14 (A): CB 19.000 19.000 18.048 0.952 RESID 14 (A): H 8.280 8.280 8.547 -0.267 RESID 15 (Q): N 118.700 118.700 122.471 -3.771 RESID 15 (Q): HA 4.400 4.400 4.569 -0.169 RESID 15 (Q): C 176.300 176.300 174.327 1.973 RESID 15 (Q): CA 55.800 55.800 55.262 0.538 RESID 15 (Q): CB 29.300 29.300 30.886 -1.585 RESID 15 (Q): H 8.360 8.360 8.013 0.347 RESID 16 (T): N 114.800 114.800 116.487 -1.687 RESID 16 (T): C 174.400 174.400 172.548 1.852 RESID 16 (T): CA 62.000 62.000 62.232 -0.232 RESID 16 (T): CB 69.700 69.700 69.889 -0.189 RESID 16 (T): H 8.200 8.200 8.387 -0.188 RESID 17 (Q): N 122.200 122.200 126.959 -4.759 RESID 17 (Q): C 175.900 175.900 173.883 2.017 RESID 17 (Q): CA 55.500 55.500 55.030 0.470 RESID 17 (Q): CB 29.600 29.600 31.006 -1.406 RESID 17 (Q): H 8.430 8.430 8.574 -0.144 RESID 18 (G): N 110.100 110.100 110.422 -0.322 RESID 18 (G): CA 44.500 44.500 44.977 -0.477 RESID 18 (G): H 8.360 8.360 8.349 0.011 RESID 19 (P): HA 4.460 4.460 4.365 0.095 RESID 19 (P): C 177.700 177.700 177.238 0.462 RESID 19 (P): CA 63.600 63.600 63.453 0.147 RESID 19 (P): CB 31.900 31.900 31.357 0.543 RESID 20 (G): N 109.600 109.600 115.051 -5.451 RESID 20 (G): C 174.100 174.100 173.879 0.221 RESID 20 (G): CA 45.200 45.200 45.879 -0.679 RESID 20 (G): H 8.630 8.630 8.532 0.098 RESID 21 (S): N 115.300 115.300 117.842 -2.542 RESID 21 (S): HA 4.460 4.460 4.891 -0.431 RESID 21 (S): C 174.100 174.100 172.283 1.817 RESID 21 (S): CA 58.300 58.300 57.105 1.196 RESID 21 (S): CB 63.900 63.900 64.709 -0.809 RESID 21 (S): H 8.150 8.150 8.146 0.004 RESID 22 (P): HA 4.440 4.440 4.544 -0.104 RESID 22 (P): C 176.800 176.800 175.635 1.165 RESID 22 (P): CA 63.100 63.100 63.126 -0.026 RESID 22 (P): CB 32.100 32.100 32.384 -0.284 RESID 23 (E): N 120.900 120.900 124.942 -4.042 RESID 23 (E): HA 4.280 4.280 4.428 -0.148 RESID 23 (E): C 177.000 177.000 176.770 0.230 RESID 23 (E): CA 56.600 56.600 56.151 0.449 RESID 23 (E): CB 30.400 30.400 32.039 -1.639 RESID 23 (E): H 8.630 8.630 8.539 0.091 RESID 24 (G): N 109.800 109.800 113.437 -3.637 RESID 24 (G): C 173.600 173.600 174.591 -0.991 RESID 24 (G): CA 45.100 45.100 45.244 -0.144 RESID 24 (G): H 8.450 8.450 8.680 -0.230 RESID 25 (V): N 120.600 120.600 118.721 1.879 RESID 25 (V): HA 4.460 4.460 4.557 -0.097 RESID 25 (V): CA 59.700 59.700 59.483 0.217 RESID 25 (V): CB 32.600 32.600 31.741 0.859 RESID 25 (V): H 7.990 7.990 7.575 0.415 RESID 27 (P): HA 4.520 4.520 4.405 0.115 RESID 27 (P): C 177.200 177.200 176.190 1.010 RESID 27 (P): CA 63.100 63.100 63.245 -0.145 RESID 27 (P): CB 32.000 32.000 31.713 0.287 RESID 28 (T): N 113.000 113.000 107.214 5.786 RESID 28 (T): HA 4.270 4.270 3.946 0.324 RESID 28 (T): C 174.400 174.400 173.991 0.409 RESID 28 (T): CA 62.000 62.000 63.734 -1.734 RESID 28 (T): CB 69.700 69.700 67.471 2.229 RESID 28 (T): H 8.160 8.160 8.373 -0.213 RESID 29 (D): N 122.100 122.100 121.358 0.742 RESID 29 (D): HA 4.580 4.580 4.569 0.011 RESID 29 (D): CA 54.300 54.300 53.622 0.678 RESID 29 (D): CB 40.900 40.900 41.368 -0.468 RESID 29 (D): H 8.290 8.290 8.139 0.151 RESID 30 (R): N 120.300 120.300 119.186 1.114 RESID 30 (R): HA 4.190 4.190 3.924 0.266 RESID 30 (R): C 175.600 175.600 175.849 -0.249 RESID 30 (R): CA 56.200 56.200 56.892 -0.692 RESID 30 (R): CB 30.800 30.800 30.530 0.270 RESID 30 (R): H 8.070 8.070 7.596 0.474 RESID 31 (F): N 120.500 120.500 114.788 5.712 RESID 31 (F): CB 38.800 38.800 37.117 1.683 RESID 31 (F): H 8.240 8.240 8.313 -0.073 RESID 32 (P): HA 4.440 4.440 4.324 0.116 RESID 32 (P): C 177.200 177.200 175.884 1.316 RESID 32 (P): CA 63.400 63.400 63.139 0.261 RESID 32 (P): CB 31.700 31.700 31.921 -0.221 RESID 33 (L): N 121.000 121.000 122.346 -1.346 RESID 33 (L): HA 4.330 4.330 4.594 -0.264 RESID 33 (L): CA 55.600 55.600 53.493 2.107 RESID 33 (L): CB 42.100 42.100 43.872 -1.772 RESID 33 (L): H 8.290 8.290 7.626 0.664 RESID 34 (L): N 122.100 122.100 123.185 -1.085 RESID 34 (L): HA 4.310 4.310 4.627 -0.317 RESID 34 (L): C 177.300 177.300 175.885 1.415 RESID 34 (L): CA 55.200 55.200 53.182 2.018 RESID 34 (L): CB 41.900 41.900 39.235 2.665 RESID 34 (L): H 8.110 8.110 8.926 -0.816 RESID 35 (A): N 123.400 123.400 124.646 -1.246 RESID 35 (A): HA 4.280 4.280 4.350 -0.070 RESID 35 (A): C 177.600 177.600 176.448 1.152 RESID 35 (A): CA 52.700 52.700 52.719 -0.019 RESID 35 (A): CB 18.800 18.800 17.587 1.213 RESID 35 (A): H 8.140 8.140 7.765 0.375 RESID 36 (L): N 120.000 120.000 119.967 0.033 RESID 36 (L): HA 4.260 4.260 4.699 -0.439 RESID 36 (L): CA 55.500 55.500 53.399 2.101 RESID 36 (L): CB 42.000 42.000 43.093 -1.093 RESID 36 (L): H 7.990 7.990 8.208 -0.218 RESID 37 (L): N 122.700 122.700 122.394 0.306 RESID 37 (L): HA 4.380 4.380 4.307 0.073 RESID 37 (L): C 177.100 177.100 176.353 0.747 RESID 37 (L): CA 55.000 55.000 55.523 -0.523 RESID 37 (L): CB 42.100 42.100 39.250 2.850 RESID 37 (L): H 8.190 8.190 8.347 -0.157 RESID 38 (R): N 121.600 121.600 123.988 -2.388 RESID 38 (R): HA 4.470 4.470 4.708 -0.238 RESID 38 (R): C 176.200 176.200 175.615 0.585 RESID 38 (R): CA 55.100 55.100 54.006 1.094 RESID 38 (R): CB 31.200 31.200 33.249 -2.049 RESID 38 (R): H 8.040 8.040 8.059 -0.019 RESID 39 (R): N 123.600 123.600 119.641 3.959 RESID 39 (R): HA 4.370 4.370 4.381 -0.011 RESID 39 (R): C 175.500 175.500 176.615 -1.115 RESID 39 (R): CA 56.700 56.700 57.441 -0.741 RESID 39 (R): CB 31.200 31.200 30.787 0.413 RESID 39 (R): H 8.840 8.840 8.524 0.316 RESID 40 (T): N 113.900 113.900 114.276 -0.376 RESID 40 (T): HA 4.770 4.770 4.239 0.531 RESID 40 (T): C 175.300 175.300 173.846 1.454 RESID 40 (T): CA 59.500 59.500 62.206 -2.706 RESID 40 (T): CB 71.700 71.700 68.740 2.960 RESID 40 (T): H 8.150 8.150 7.976 0.174 RESID 41 (L): N 123.100 123.100 129.892 -6.792 RESID 41 (L): HA 4.470 4.470 4.441 0.029 RESID 41 (L): C 179.700 179.700 176.259 3.441 RESID 41 (L): CA 54.900 54.900 54.342 0.558 RESID 41 (L): CB 43.000 43.000 40.911 2.089 RESID 41 (L): H 9.480 9.480 8.701 0.779 RESID 42 (T): N 115.100 115.100 118.545 -3.445 RESID 42 (T): HA 4.580 4.580 4.240 0.340 RESID 42 (T): C 175.400 175.400 175.972 -0.572 RESID 42 (T): CA 60.900 60.900 61.380 -0.480 RESID 42 (T): CB 70.600 70.600 70.893 -0.293 RESID 42 (T): H 8.790 8.790 7.773 1.017 RESID 43 (E): N 121.400 121.400 121.311 0.089 RESID 43 (E): HA 4.020 4.020 4.005 0.016 RESID 43 (E): C 179.100 179.100 178.426 0.674 RESID 43 (E): CA 59.700 59.700 60.625 -0.925 RESID 43 (E): CB 28.900 28.900 29.558 -0.658 RESID 43 (E): H 9.020 9.020 8.978 0.042 RESID 44 (E): N 118.300 118.300 117.829 0.471 RESID 44 (E): HA 4.020 4.020 4.073 -0.053 RESID 44 (E): C 179.700 179.700 179.341 0.359 RESID 44 (E): CA 60.200 60.200 60.009 0.191 RESID 44 (E): CB 29.000 29.000 28.863 0.137 RESID 44 (E): H 8.810 8.810 8.589 0.221 RESID 45 (Q): N 119.300 119.300 118.491 0.809 RESID 45 (Q): HA 4.220 4.220 4.165 0.055 RESID 45 (Q): C 178.500 178.500 178.550 -0.050 RESID 45 (Q): CA 58.300 58.300 58.393 -0.093 RESID 45 (Q): CB 29.200 29.200 27.997 1.203 RESID 45 (Q): H 7.800 7.800 7.663 0.137 RESID 46 (V): N 121.000 121.000 121.238 -0.238 RESID 46 (V): HA 3.400 3.400 3.700 -0.300 RESID 46 (V): C 177.500 177.500 178.331 -0.831 RESID 46 (V): CA 67.600 67.600 66.500 1.100 RESID 46 (V): CB 31.300 31.300 30.794 0.506 RESID 46 (V): H 8.420 8.420 8.475 -0.055 RESID 47 (Q): N 115.900 115.900 118.049 -2.149 RESID 47 (Q): HA 3.890 3.890 3.986 -0.096 RESID 47 (Q): C 178.500 178.500 178.557 -0.057 RESID 47 (Q): CA 58.800 58.800 58.712 0.087 RESID 47 (Q): CB 27.700 27.700 27.903 -0.203 RESID 47 (Q): H 7.470 7.470 8.349 -0.879 RESID 48 (E): N 121.400 121.400 120.913 0.487 RESID 48 (E): HA 4.120 4.120 4.054 0.066 RESID 48 (E): C 178.500 178.500 178.854 -0.354 RESID 48 (E): CA 59.300 59.300 59.624 -0.324 RESID 48 (E): CB 29.800 29.800 29.383 0.417 RESID 48 (E): H 7.940 7.940 8.024 -0.084 RESID 49 (V): N 120.300 120.300 120.289 0.011 RESID 49 (V): HA 3.590 3.590 3.708 -0.118 RESID 49 (V): CA 67.200 67.200 66.525 0.675 RESID 49 (V): CB 31.500 31.500 31.859 -0.359 RESID 49 (V): H 8.580 8.580 8.295 0.285 RESID 50 (V): N 118.700 118.700 119.209 -0.509 RESID 50 (V): HA 3.220 3.220 3.673 -0.453 RESID 50 (V): C 178.600 178.600 177.909 0.691 RESID 50 (V): CA 67.500 67.500 66.588 0.912 RESID 50 (V): CB 31.400 31.400 30.733 0.667 RESID 50 (V): H 8.350 8.350 8.222 0.128 RESID 51 (A): N 123.200 123.200 123.016 0.184 RESID 51 (A): HA 3.830 3.830 4.129 -0.299 RESID 51 (A): C 180.100 180.100 179.072 1.028 RESID 51 (A): CA 55.300 55.300 55.017 0.284 RESID 51 (A): CB 17.700 17.700 18.721 -1.021 RESID 51 (A): H 8.320 8.320 8.120 0.200 RESID 52 (K): N 117.200 117.200 116.883 0.317 RESID 52 (K): HA 4.120 4.120 4.201 -0.081 RESID 52 (K): C 180.200 180.200 178.798 1.402 RESID 52 (K): CA 59.200 59.200 58.884 0.316 RESID 52 (K): CB 32.700 32.700 32.850 -0.150 RESID 52 (K): H 8.170 8.170 7.996 0.174 RESID 53 (L): N 118.600 118.600 121.891 -3.291 RESID 53 (L): HA 3.390 3.390 3.824 -0.434 RESID 53 (L): C 176.300 176.300 177.258 -0.958 RESID 53 (L): CA 56.300 56.300 57.214 -0.914 RESID 53 (L): CB 44.300 44.300 41.347 2.953 RESID 53 (L): H 8.170 8.170 8.543 -0.373 RESID 54 (T): N 103.000 103.000 106.831 -3.831 RESID 54 (T): HA 3.490 3.490 4.139 -0.649 RESID 54 (T): C 173.600 173.600 174.987 -1.387 RESID 54 (T): CA 60.800 60.800 62.559 -1.759 RESID 54 (T): CB 69.700 69.700 68.869 0.831 RESID 54 (T): H 6.990 6.990 7.750 -0.760 RESID 55 (D): N 126.400 126.400 123.737 2.663 RESID 55 (D): HA 4.630 4.630 5.015 -0.385 RESID 55 (D): CA 52.600 52.600 50.919 1.681 RESID 55 (D): CB 42.200 42.200 42.512 -0.312 RESID 55 (D): H 6.900 6.900 7.734 -0.834 RESID 56 (P): HA 4.340 4.340 4.200 0.140 RESID 56 (P): C 178.500 178.500 178.444 0.056 RESID 56 (P): CA 65.100 65.100 64.865 0.235 RESID 56 (P): CB 32.100 32.100 32.229 -0.129 RESID 57 (E): N 115.700 115.700 119.501 -3.801 RESID 57 (E): C 176.300 176.300 178.097 -1.797 RESID 57 (E): CA 59.600 59.600 59.010 0.590 RESID 57 (E): CB 29.400 29.400 28.772 0.628 RESID 57 (E): H 8.640 8.640 8.502 0.138 RESID 58 (S): N 115.000 115.000 114.739 0.261 RESID 58 (S): HA 4.260 4.260 4.336 -0.076 RESID 58 (S): C 177.400 177.400 177.040 0.360 RESID 58 (S): CA 62.900 62.900 61.455 1.445 RESID 58 (S): CB 69.300 69.300 63.421 5.879 RESID 58 (S): H 8.180 8.180 8.368 -0.188 RESID 60 (A): N 123.000 123.000 121.980 1.020 RESID 60 (A): HA 4.630 4.630 4.192 0.438 RESID 60 (A): C 180.600 180.600 178.484 2.116 RESID 60 (A): CA 53.600 53.600 54.279 -0.679 RESID 60 (A): CB 19.200 19.200 18.417 0.783 RESID 60 (A): H 8.020 8.020 8.071 -0.051 RESID 61 (Q): N 114.000 114.000 117.058 -3.058 RESID 61 (Q): HA 4.020 4.020 4.241 -0.221 RESID 61 (Q): C 176.900 176.900 177.207 -0.307 RESID 61 (Q): CA 54.900 54.900 57.032 -2.132 RESID 61 (Q): CB 28.500 28.500 28.806 -0.306 RESID 61 (Q): H 7.500 7.500 7.744 -0.244 RESID 62 (I): N 123.900 123.900 120.701 3.199 RESID 62 (I): HA 3.780 3.780 3.908 -0.128 RESID 62 (I): C 176.800 176.800 177.657 -0.857 RESID 62 (I): CA 65.900 65.900 63.653 2.247 RESID 62 (I): CB 37.700 37.700 38.125 -0.425 RESID 62 (I): H 7.240 7.240 7.723 -0.483 RESID 63 (D): N 114.100 114.100 117.975 -3.875 RESID 63 (D): HA 4.810 4.810 4.737 0.073 RESID 63 (D): C 177.500 177.500 176.897 0.603 RESID 63 (D): CA 51.700 51.700 54.353 -2.653 RESID 63 (D): CB 40.300 40.300 41.578 -1.278 RESID 63 (D): H 7.860 7.860 7.875 -0.015 RESID 64 (G): N 104.800 104.800 107.077 -2.277 RESID 64 (G): C 173.400 173.400 173.728 -0.328 RESID 64 (G): CA 45.900 45.900 45.841 0.059 RESID 64 (G): H 7.860 7.860 8.393 -0.533 RESID 65 (V): N 117.700 117.700 117.897 -0.197 RESID 65 (V): HA 4.500 4.500 4.315 0.185 RESID 65 (V): C 173.300 173.300 174.293 -0.993 RESID 65 (V): CA 60.100 60.100 60.525 -0.425 RESID 65 (V): CB 36.100 36.100 34.142 1.958 RESID 65 (V): H 7.550 7.550 7.312 0.238 RESID 66 (V): N 129.500 129.500 127.046 2.454 RESID 66 (V): HA 4.730 4.730 4.263 0.467 RESID 66 (V): C 174.300 174.300 174.437 -0.137 RESID 66 (V): CA 61.500 61.500 62.601 -1.101 RESID 66 (V): CB 31.800 31.800 30.378 1.422 RESID 66 (V): H 8.540 8.540 8.343 0.197 RESID 67 (S): N 123.500 123.500 124.718 -1.218 RESID 67 (S): HA 5.510 5.510 4.795 0.715 RESID 67 (S): CA 55.700 55.700 57.143 -1.443 RESID 67 (S): CB 66.100 66.100 66.353 -0.253 RESID 67 (S): H 9.370 9.370 8.005 1.365 RESID 68 (K): C 177.100 177.100 177.654 -0.554 RESID 69 (D): N 114.800 114.800 117.965 -3.165 RESID 69 (D): HA 4.450 4.450 4.593 -0.143 RESID 69 (D): C 178.800 178.800 178.540 0.260 RESID 69 (D): CA 56.900 56.900 57.735 -0.835 RESID 69 (D): CB 40.400 40.400 40.365 0.035 RESID 69 (D): H 8.420 8.420 8.535 -0.115 RESID 70 (E): N 120.300 120.300 120.024 0.276 RESID 70 (E): HA 4.150 4.150 4.070 0.080 RESID 70 (E): C 178.000 178.000 178.545 -0.545 RESID 70 (E): CA 59.200 59.200 59.227 -0.028 RESID 70 (E): CB 28.600 28.600 29.218 -0.618 RESID 70 (E): H 7.600 7.600 8.467 -0.867 RESID 71 (I): N 119.100 119.100 121.536 -2.436 RESID 71 (I): HA 3.430 3.430 3.566 -0.136 RESID 71 (I): C 177.300 177.300 178.303 -1.003 RESID 71 (I): CA 67.300 67.300 64.948 2.352 RESID 71 (I): CB 37.800 37.800 37.744 0.056 RESID 71 (I): H 8.050 8.050 7.766 0.284 RESID 72 (E): N 116.200 116.200 119.108 -2.908 RESID 72 (E): HA 3.650 3.650 3.874 -0.224 RESID 72 (E): C 178.000 178.000 178.915 -0.915 RESID 72 (E): CA 61.000 61.000 59.745 1.255 RESID 72 (E): CB 30.200 30.200 29.174 1.026 RESID 72 (E): H 8.460 8.460 7.885 0.575 RESID 73 (K): N 118.600 118.600 120.226 -1.626 RESID 73 (K): C 179.000 179.000 179.255 -0.255 RESID 73 (K): CA 59.400 59.400 59.500 -0.100 RESID 73 (K): CB 32.600 32.600 32.567 0.033 RESID 73 (K): H 8.020 8.020 8.257 -0.237 RESID 74 (F): N 118.500 118.500 117.681 0.819 RESID 74 (F): HA 4.320 4.320 4.277 0.043 RESID 74 (F): C 179.400 179.400 178.174 1.226 RESID 74 (F): CA 61.300 61.300 60.944 0.356 RESID 74 (F): CB 38.300 38.300 38.671 -0.371 RESID 74 (F): H 8.870 8.870 8.449 0.421 RESID 75 (I): N 119.000 119.000 119.629 -0.629 RESID 75 (I): HA 3.770 3.770 3.623 0.147 RESID 75 (I): C 177.900 177.900 178.225 -0.325 RESID 75 (I): CA 66.800 66.800 65.175 1.625 RESID 75 (I): CB 38.500 38.500 37.804 0.696 RESID 75 (I): H 8.570 8.570 8.216 0.354 RESID 76 (A): N 122.200 122.200 122.173 0.027 RESID 76 (A): HA 4.570 4.570 3.931 0.639 RESID 76 (A): C 181.000 181.000 179.076 1.924 RESID 76 (A): CA 54.600 54.600 54.795 -0.195 RESID 76 (A): CB 18.400 18.400 18.035 0.365 RESID 76 (A): H 8.230 8.230 8.242 -0.012 RESID 77 (D): N 117.200 117.200 118.514 -1.314 RESID 77 (D): HA 4.440 4.440 4.344 0.096 RESID 77 (D): C 177.200 177.200 177.354 -0.154 RESID 77 (D): CA 56.700 56.700 56.535 0.165 RESID 77 (D): CB 41.100 41.100 40.934 0.165 RESID 77 (D): H 7.900 7.900 8.098 -0.198 RESID 78 (V): N 118.100 118.100 117.892 0.208 RESID 78 (V): HA 3.970 3.970 4.153 -0.183 RESID 78 (V): C 177.800 177.800 175.300 2.500 RESID 78 (V): CA 64.800 64.800 61.975 2.825 RESID 78 (V): CB 32.700 32.700 30.876 1.824 RESID 78 (V): H 7.730 7.730 7.621 0.109 RESID 79 (T): N 109.800 109.800 111.722 -1.922 RESID 79 (T): HA 4.100 4.100 3.933 0.167 RESID 79 (T): C 175.700 175.700 174.407 1.293 RESID 79 (T): CA 69.400 69.400 64.209 5.191 RESID 79 (T): CB 63.100 63.100 67.591 -4.491 RESID 79 (T): H 8.830 8.830 7.955 0.875 RESID 80 (K): N 115.700 115.700 119.265 -3.565 RESID 80 (K): HA 4.010 4.010 4.255 -0.245 RESID 80 (K): CA 55.700 55.700 57.552 -1.852 RESID 80 (K): CB 28.400 28.400 32.740 -4.340 RESID 80 (K): H 8.440 8.440 7.911 0.529 RESID 81 (D): N 119.600 119.600 116.954 2.646 RESID 81 (D): HA 4.850 4.850 4.356 0.494 RESID 81 (D): C 174.400 174.400 175.446 -1.046 RESID 81 (D): CA 51.200 51.200 56.828 -5.628 RESID 81 (D): CB 44.400 44.400 40.184 4.216 RESID 81 (D): H 8.140 8.140 8.314 -0.174 RESID 82 (E): N 120.500 120.500 120.383 0.117 RESID 82 (E): HA 4.450 4.450 4.875 -0.425 RESID 82 (E): CA 54.200 54.200 53.226 0.974 RESID 82 (E): CB 29.900 29.900 31.177 -1.276 RESID 82 (E): H 8.810 8.810 8.048 0.762 RESID 83 (P): HA 4.650 4.650 4.804 -0.154 RESID 83 (P): C 176.900 176.900 176.303 0.597 RESID 83 (P): CA 62.400 62.400 62.559 -0.159 RESID 83 (P): CB 32.600 32.600 31.471 1.129 RESID 84 (T): N 115.300 115.300 118.242 -2.942 RESID 84 (T): HA 4.590 4.590 4.443 0.147 RESID 84 (T): C 175.000 175.000 175.465 -0.465 RESID 84 (T): CA 59.800 59.800 59.482 0.318 RESID 84 (T): CB 71.700 71.700 71.113 0.587 RESID 84 (T): H 9.550 9.550 8.942 0.608 RESID 85 (A): N 124.400 124.400 126.242 -1.842 RESID 85 (A): HA 4.060 4.060 4.066 -0.006 RESID 85 (A): C 180.900 180.900 179.463 1.437 RESID 85 (A): CA 55.300 55.300 55.601 -0.301 RESID 85 (A): CB 18.000 18.000 18.521 -0.521 RESID 85 (A): H 8.970 8.970 8.826 0.144 RESID 86 (Q): N 116.500 116.500 117.946 -1.446 RESID 86 (Q): HA 4.120 4.120 4.007 0.113 RESID 86 (Q): CA 58.900 58.900 59.319 -0.419 RESID 86 (Q): CB 28.100 28.100 28.414 -0.314 RESID 86 (Q): H 8.680 8.680 8.178 0.502 RESID 87 (D): N 122.300 122.300 120.645 1.655 RESID 87 (D): HA 4.600 4.600 4.394 0.206 RESID 87 (D): C 178.200 178.200 178.746 -0.546 RESID 87 (D): CA 57.800 57.800 57.526 0.274 RESID 87 (D): CB 39.700 39.700 40.408 -0.709 RESID 87 (D): H 7.820 7.820 7.547 0.273 RESID 88 (I): N 120.900 120.900 120.118 0.782 RESID 88 (I): HA 3.480 3.480 3.664 -0.184 RESID 88 (I): C 177.800 177.800 177.771 0.029 RESID 88 (I): CA 65.800 65.800 64.781 1.019 RESID 88 (I): CB 38.300 38.300 37.603 0.697 RESID 88 (I): H 8.160 8.160 8.259 -0.099 RESID 89 (S): N 113.200 113.200 115.685 -2.485 RESID 89 (S): HA 4.240 4.240 4.031 0.209 RESID 89 (S): C 177.200 177.200 176.972 0.228 RESID 89 (S): CA 61.700 61.700 61.874 -0.174 RESID 89 (S): CB 62.700 62.700 62.819 -0.119 RESID 89 (S): H 7.970 7.970 8.293 -0.323 RESID 90 (R): N 123.100 123.100 121.691 1.409 RESID 90 (R): HA 4.110 4.110 4.000 0.110 RESID 90 (R): CA 59.900 59.900 59.426 0.474 RESID 90 (R): CB 31.700 31.700 30.265 1.435 RESID 90 (R): H 8.450 8.450 8.171 0.279 RESID 91 (V): N 119.200 119.200 119.704 -0.504 RESID 91 (V): HA 3.430 3.430 3.715 -0.285 RESID 91 (V): C 177.300 177.300 178.103 -0.803 RESID 91 (V): CA 66.800 66.800 66.044 0.756 RESID 91 (V): CB 31.700 31.700 31.037 0.663 RESID 91 (V): H 8.140 8.140 8.136 0.004 RESID 92 (A): N 121.100 121.100 121.481 -0.381 RESID 92 (A): HA 3.960 3.960 3.938 0.022 RESID 92 (A): C 179.200 179.200 179.926 -0.726 RESID 92 (A): CA 55.900 55.900 55.464 0.436 RESID 92 (A): CB 18.400 18.400 17.922 0.478 RESID 92 (A): H 9.020 9.020 8.572 0.448 RESID 93 (S): N 112.100 112.100 114.136 -2.036 RESID 93 (S): HA 4.240 4.240 4.119 0.121 RESID 93 (S): C 177.300 177.300 176.640 0.660 RESID 93 (S): CA 62.000 62.000 61.050 0.950 RESID 93 (S): CB 62.700 62.700 62.866 -0.166 RESID 93 (S): H 8.730 8.730 8.044 0.686 RESID 94 (R): N 122.500 122.500 121.146 1.354 RESID 94 (R): HA 4.260 4.260 4.123 0.137 RESID 94 (R): C 179.900 179.900 178.997 0.903 RESID 94 (R): CA 57.800 57.800 57.899 -0.099 RESID 94 (R): CB 29.200 29.200 29.721 -0.521 RESID 94 (R): H 7.520 7.520 7.903 -0.383 RESID 95 (L): N 121.500 121.500 117.543 3.957 RESID 95 (L): HA 4.240 4.240 4.271 -0.031 RESID 95 (L): C 179.000 179.000 179.372 -0.372 RESID 95 (L): CA 58.100 58.100 58.056 0.044 RESID 95 (L): CB 41.800 41.800 40.924 0.876 RESID 95 (L): H 8.350 8.350 8.084 0.266 RESID 96 (A): N 121.900 121.900 121.960 -0.060 RESID 96 (A): HA 4.320 4.320 3.268 1.052 RESID 96 (A): C 182.200 182.200 179.288 2.912 RESID 96 (A): CA 55.100 55.100 54.607 0.493 RESID 96 (A): CB 18.000 18.000 17.739 0.261 RESID 96 (A): H 8.740 8.740 8.220 0.520 RESID 97 (A): N 121.400 121.400 120.305 1.095 RESID 97 (A): HA 4.230 4.230 4.031 0.199 RESID 97 (A): C 179.200 179.200 179.010 0.190 RESID 97 (A): CA 54.600 54.600 54.031 0.569 RESID 97 (A): CB 18.000 18.000 18.515 -0.515 RESID 97 (A): H 8.190 8.190 7.882 0.308 RESID 98 (G): N 103.500 103.500 104.794 -1.294 RESID 98 (G): C 173.700 173.700 175.310 -1.610 RESID 98 (G): CA 44.800 44.800 45.710 -0.910 RESID 98 (G): H 7.710 7.710 7.902 -0.192 RESID 99 (G): N 107.600 107.600 107.159 0.441 RESID 99 (G): CA 45.200 45.200 44.564 0.636 RESID 99 (G): H 7.710 7.710 8.202 -0.492 RESID 100 (W): N 123.600 123.600 120.858 2.742 RESID 100 (W): CB 52.300 52.300 26.842 25.458 RESID 100 (W): H 7.820 7.820 7.665 0.155 RESID 101 (P): HA 3.930 3.930 4.053 -0.123 RESID 101 (P): C 175.600 175.600 176.874 -1.274 RESID 101 (P): CA 62.600 62.600 64.192 -1.592 RESID 101 (P): CB 34.200 34.200 31.714 2.486 RESID 102 (L): N 122.800 122.800 121.544 1.256 RESID 102 (L): H 8.470 8.470 8.055 0.415 RESID 103 (A): HA 4.660 4.660 4.459 0.201 RESID 103 (A): C 177.100 177.100 174.957 2.143 RESID 103 (A): CA 51.500 51.500 51.697 -0.197 RESID 103 (A): CB 21.700 21.700 20.187 1.513 RESID 104 (G): N 108.500 108.500 106.778 1.722 RESID 104 (G): C 173.900 173.900 172.661 1.239 RESID 104 (G): CA 45.900 45.900 45.826 0.074 RESID 104 (G): H 8.700 8.700 8.326 0.374 RESID 105 (V): N 116.700 116.700 121.007 -4.307 RESID 105 (V): HA 4.220 4.220 4.339 -0.119 RESID 105 (V): C 174.700 174.700 173.890 0.810 RESID 105 (V): CA 61.000 61.000 62.560 -1.560 RESID 105 (V): CB 33.100 33.100 33.490 -0.390 RESID 105 (V): H 7.660 7.660 7.722 -0.062 RESID 106 (D): N 125.100 125.100 128.478 -3.378 RESID 106 (D): HA 4.670 4.670 4.962 -0.292 RESID 106 (D): C 176.500 176.500 176.487 0.013 RESID 106 (D): CA 54.000 54.000 54.083 -0.083 RESID 106 (D): CB 41.300 41.300 42.311 -1.011 RESID 106 (D): H 8.600 8.600 8.673 -0.073 RESID 107 (S): N 117.400 117.400 118.721 -1.321 RESID 107 (S): HA 4.320 4.320 4.177 0.143 RESID 107 (S): C 175.400 175.400 175.864 -0.464 RESID 107 (S): CA 59.500 59.500 61.008 -1.508 RESID 107 (S): CB 63.200 63.200 63.360 -0.160 RESID 107 (S): H 8.560 8.560 8.798 -0.238 RESID 108 (T): N 115.100 115.100 115.363 -0.263 RESID 108 (T): HA 4.260 4.260 4.098 0.162 RESID 108 (T): C 174.800 174.800 174.977 -0.177 RESID 108 (T): CA 63.000 63.000 64.096 -1.096 RESID 108 (T): CB 69.300 69.300 67.951 1.349 RESID 108 (T): H 8.230 8.230 8.369 -0.139 RESID 109 (A): N 125.000 125.000 123.163 1.837 RESID 109 (A): HA 4.360 4.360 4.370 -0.010 RESID 109 (A): C 177.500 177.500 176.516 0.984 RESID 109 (A): CA 52.500 52.500 52.133 0.367 RESID 109 (A): CB 19.100 19.100 19.550 -0.450 RESID 109 (A): H 8.020 8.020 7.624 0.396 RESID 110 (L): N 119.400 119.400 117.401 1.999 RESID 110 (L): HA 4.350 4.350 4.703 -0.353 RESID 110 (L): C 176.800 176.800 175.632 1.168 RESID 110 (L): CA 55.000 55.000 53.831 1.169 RESID 110 (L): CB 42.000 42.000 44.276 -2.276 RESID 110 (L): H 7.880 7.880 7.531 0.349 RESID 111 (N): N 118.700 118.700 116.242 2.458 RESID 111 (N): HA 4.730 4.730 4.630 0.100 RESID 111 (N): C 173.600 173.600 173.698 -0.098 RESID 111 (N): CA 52.900 52.900 53.362 -0.462 RESID 111 (N): CB 39.000 39.000 38.523 0.477 RESID 111 (N): H 8.230 8.230 8.443 -0.213 N HA C CA CB H RESID 11 (T): -2.933 -0.201 0.757 -0.301 1.013 -0.276 RESID 12 (L): -3.914 ----- 1.786 0.394 -1.181 -0.067 RESID 13 (E): -2.405 -0.329 0.502 1.571 -0.471 -0.022 RESID 14 (A): -4.161 ----- ----- 0.215 0.952 -0.267 RESID 15 (Q): -3.771 -0.169 1.973 0.538 -1.585 0.347 RESID 16 (T): -1.687 ----- 1.852 -0.232 -0.189 -0.188 RESID 17 (Q): -4.759 ----- 2.017 0.470 -1.406 -0.144 RESID 18 (G): -0.322 ----- ----- -0.477 ----- 0.011 RESID 19 (P): ----- 0.095 0.462 0.147 0.543 ----- RESID 20 (G): -5.451 ----- 0.221 -0.679 ----- 0.098 RESID 21 (S): -2.542 -0.431 1.817 1.196 -0.809 0.004 RESID 22 (P): ----- -0.104 1.165 -0.026 -0.284 ----- RESID 23 (E): -4.042 -0.148 0.230 0.449 -1.639 0.091 RESID 24 (G): -3.637 ----- -0.991 -0.144 ----- -0.230 RESID 25 (V): 1.879 -0.097 ----- 0.217 0.859 0.415 RESID 27 (P): ----- 0.115 1.010 -0.145 0.287 ----- RESID 28 (T): 5.786 0.324 0.409 -1.734 2.229 -0.213 RESID 29 (D): 0.742 0.011 ----- 0.678 -0.468 0.151 RESID 30 (R): 1.114 0.266 -0.249 -0.692 0.270 0.474 RESID 31 (F): 5.712 ----- ----- ----- 1.683 -0.073 RESID 32 (P): ----- 0.116 1.316 0.261 -0.221 ----- RESID 33 (L): -1.346 -0.264 ----- 2.107 -1.772 0.664 RESID 34 (L): -1.085 -0.317 1.415 2.018 2.665 -0.816 RESID 35 (A): -1.246 -0.070 1.152 -0.019 1.213 0.375 RESID 36 (L): 0.033 -0.439 ----- 2.101 -1.093 -0.218 RESID 37 (L): 0.306 0.073 0.747 -0.523 2.850 -0.157 RESID 38 (R): -2.388 -0.238 0.585 1.094 -2.049 -0.019 RESID 39 (R): 3.959 -0.011 -1.115 -0.741 0.413 0.316 RESID 40 (T): -0.376 0.531 1.454 -2.706 2.960 0.174 RESID 41 (L): -6.792 0.029 3.441 0.558 2.089 0.779 RESID 42 (T): -3.445 0.340 -0.572 -0.480 -0.293 1.017 RESID 43 (E): 0.089 0.016 0.674 -0.925 -0.658 0.042 RESID 44 (E): 0.471 -0.053 0.359 0.191 0.137 0.221 RESID 45 (Q): 0.809 0.055 -0.050 -0.093 1.203 0.137 RESID 46 (V): -0.238 -0.300 -0.831 1.100 0.506 -0.055 RESID 47 (Q): -2.149 -0.096 -0.057 0.087 -0.203 -0.879 RESID 48 (E): 0.487 0.066 -0.354 -0.324 0.417 -0.084 RESID 49 (V): 0.011 -0.118 ----- 0.675 -0.359 0.285 RESID 50 (V): -0.509 -0.453 0.691 0.912 0.667 0.128 RESID 51 (A): 0.184 -0.299 1.028 0.284 -1.021 0.200 RESID 52 (K): 0.317 -0.081 1.402 0.316 -0.150 0.174 RESID 53 (L): -3.291 -0.434 -0.958 -0.914 2.953 -0.373 RESID 54 (T): -3.831 -0.649 -1.387 -1.759 0.831 -0.760 RESID 55 (D): 2.663 -0.385 ----- 1.681 -0.312 -0.834 RESID 56 (P): ----- 0.140 0.056 0.235 -0.129 ----- RESID 57 (E): -3.801 ----- -1.797 0.590 0.628 0.138 RESID 58 (S): 0.261 -0.076 0.360 1.445 5.879 -0.188 RESID 60 (A): 1.020 0.438 2.116 -0.679 0.783 -0.051 RESID 61 (Q): -3.058 -0.221 -0.307 -2.132 -0.306 -0.244 RESID 62 (I): 3.199 -0.128 -0.857 2.247 -0.425 -0.483 RESID 63 (D): -3.875 0.073 0.603 -2.653 -1.278 -0.015 RESID 64 (G): -2.277 ----- -0.328 0.059 ----- -0.533 RESID 65 (V): -0.197 0.185 -0.993 -0.425 1.958 0.238 RESID 66 (V): 2.454 0.467 -0.137 -1.101 1.422 0.197 RESID 67 (S): -1.218 0.715 ----- -1.443 -0.253 1.365 RESID 68 (K): ----- ----- -0.554 ----- ----- ----- RESID 69 (D): -3.165 -0.143 0.260 -0.835 0.035 -0.115 RESID 70 (E): 0.276 0.080 -0.545 -0.028 -0.618 -0.867 RESID 71 (I): -2.436 -0.136 -1.003 2.352 0.056 0.284 RESID 72 (E): -2.908 -0.224 -0.915 1.255 1.026 0.575 RESID 73 (K): -1.626 ----- -0.255 -0.100 0.033 -0.237 RESID 74 (F): 0.819 0.043 1.226 0.356 -0.371 0.421 RESID 75 (I): -0.629 0.147 -0.325 1.625 0.696 0.354 RESID 76 (A): 0.027 0.639 1.924 -0.195 0.365 -0.012 RESID 77 (D): -1.314 0.096 -0.154 0.165 0.165 -0.198 RESID 78 (V): 0.208 -0.183 2.500 2.825 1.824 0.109 RESID 79 (T): -1.922 0.167 1.293 5.191 -4.491 0.875 RESID 80 (K): -3.565 -0.245 ----- -1.852 -4.340 0.529 RESID 81 (D): 2.646 0.494 -1.046 -5.628 4.216 -0.174 RESID 82 (E): 0.117 -0.425 ----- 0.974 -1.276 0.762 RESID 83 (P): ----- -0.154 0.597 -0.159 1.129 ----- RESID 84 (T): -2.942 0.147 -0.465 0.318 0.587 0.608 RESID 85 (A): -1.842 -0.006 1.437 -0.301 -0.521 0.144 RESID 86 (Q): -1.446 0.113 ----- -0.419 -0.314 0.502 RESID 87 (D): 1.655 0.206 -0.546 0.274 -0.709 0.273 RESID 88 (I): 0.782 -0.184 0.029 1.019 0.697 -0.099 RESID 89 (S): -2.485 0.209 0.228 -0.174 -0.119 -0.323 RESID 90 (R): 1.409 0.110 ----- 0.474 1.435 0.279 RESID 91 (V): -0.504 -0.285 -0.803 0.756 0.663 0.004 RESID 92 (A): -0.381 0.022 -0.726 0.436 0.478 0.448 RESID 93 (S): -2.036 0.121 0.660 0.950 -0.166 0.686 RESID 94 (R): 1.354 0.137 0.903 -0.099 -0.521 -0.383 RESID 95 (L): 3.957 -0.031 -0.372 0.044 0.876 0.266 RESID 96 (A): -0.060 1.052 2.912 0.493 0.261 0.520 RESID 97 (A): 1.095 0.199 0.190 0.569 -0.515 0.308 RESID 98 (G): -1.294 ----- -1.610 -0.910 ----- -0.192 RESID 99 (G): 0.441 ----- ----- 0.636 ----- -0.492 RESID 100 (W): 2.742 ----- ----- ----- 25.458 0.155 RESID 101 (P): ----- -0.123 -1.274 -1.592 2.486 ----- RESID 102 (L): 1.256 ----- ----- ----- ----- 0.415 RESID 103 (A): ----- 0.201 2.143 -0.197 1.513 ----- RESID 104 (G): 1.722 ----- 1.239 0.074 ----- 0.374 RESID 105 (V): -4.307 -0.119 0.810 -1.560 -0.390 -0.062 RESID 106 (D): -3.378 -0.292 0.013 -0.083 -1.011 -0.073 RESID 107 (S): -1.321 0.143 -0.464 -1.508 -0.160 -0.238 RESID 108 (T): -0.263 0.162 -0.177 -1.096 1.349 -0.139 RESID 109 (A): 1.837 -0.010 0.984 0.367 -0.450 0.396 RESID 110 (L): 1.999 -0.353 1.168 1.169 -2.276 0.349 RESID 111 (N): 2.458 0.100 -0.098 -0.462 0.477 -0.213 DATA CS_STAT_INFO N RMS: 2.519 ppm Count: 90 Average Difference: 0.692 +/- 2.436 ppm DATA CS_STAT_INFO HA RMS: 0.285 ppm Count: 98 Average Difference: -0.019 +/- 0.286 ppm DATA CS_STAT_INFO C RMS: 1.133 ppm Count: 83 Average Difference: -0.357 +/- 1.082 ppm DATA CS_STAT_INFO CA RMS: 1.309 ppm Count: 96 Average Difference: -0.091 +/- 1.313 ppm DATA CS_STAT_INFO CB RMS: 3.078 ppm Count: 90 Average Difference: -0.516 +/- 3.051 ppm DATA CS_STAT_INFO HN RMS: 0.412 ppm Count: 91 Average Difference: -0.073 +/- 0.407 ppm