For BMRB entry 18318: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 12 (C): N 117.500 117.500 120.820 -3.320 RESID 12 (C): C 175.500 175.500 176.238 -0.738 RESID 12 (C): CA 53.700 53.700 58.141 -4.441 RESID 12 (C): CB 36.700 36.700 30.269 6.431 RESID 12 (C): H 8.280 8.280 9.211 -0.931 RESID 13 (G): N 108.700 108.700 110.666 -1.966 RESID 13 (G): C 176.600 176.600 175.843 0.757 RESID 13 (G): CA 47.900 47.900 47.590 0.310 RESID 13 (G): H 8.080 8.080 8.915 -0.835 RESID 14 (R): N 123.300 123.300 120.880 2.420 RESID 14 (R): HA 3.960 3.960 4.211 -0.251 RESID 14 (R): C 179.300 179.300 177.610 1.690 RESID 14 (R): CA 59.200 59.200 58.117 1.083 RESID 14 (R): CB 29.100 29.100 28.447 0.653 RESID 14 (R): H 8.630 8.630 8.529 0.101 RESID 15 (E): N 121.900 121.900 119.158 2.742 RESID 15 (E): HA 4.170 4.170 4.328 -0.158 RESID 15 (E): C 177.900 177.900 178.294 -0.394 RESID 15 (E): CA 61.100 61.100 58.805 2.295 RESID 15 (E): CB 28.200 28.200 29.827 -1.627 RESID 15 (E): H 9.670 9.670 7.590 2.080 RESID 16 (L): N 119.400 119.400 120.486 -1.086 RESID 16 (L): CA 59.900 59.900 57.496 2.404 RESID 16 (L): H 8.090 8.090 8.061 0.029 RESID 17 (E): HA 3.680 3.680 3.964 -0.284 RESID 17 (E): C 177.200 177.200 179.176 -1.976 RESID 17 (E): CA 59.300 59.300 59.366 -0.066 RESID 17 (E): CB 29.000 29.000 28.817 0.183 RESID 18 (Q): N 118.500 118.500 118.938 -0.438 RESID 18 (Q): HA 4.040 4.040 4.092 -0.052 RESID 18 (Q): C 177.200 177.200 178.197 -0.997 RESID 18 (Q): CA 59.000 59.000 59.530 -0.530 RESID 18 (Q): CB 28.700 28.700 28.939 -0.239 RESID 18 (Q): H 8.560 8.560 7.800 0.760 RESID 19 (Y): N 120.700 120.700 121.240 -0.540 RESID 19 (Y): HA 4.280 4.280 4.654 -0.374 RESID 19 (Y): C 176.600 176.600 178.132 -1.532 RESID 19 (Y): CA 62.100 62.100 61.109 0.991 RESID 19 (Y): CB 38.900 38.900 38.279 0.622 RESID 19 (Y): H 8.120 8.120 7.989 0.131 RESID 20 (G): N 105.600 105.600 104.606 0.994 RESID 20 (G): C 176.700 176.700 176.597 0.103 RESID 20 (G): CA 47.100 47.100 47.032 0.068 RESID 20 (G): H 8.390 8.390 8.755 -0.365 RESID 21 (Q): N 120.300 120.300 121.151 -0.851 RESID 21 (Q): HA 4.050 4.050 4.320 -0.270 RESID 21 (Q): C 178.000 178.000 178.353 -0.353 RESID 21 (Q): CA 58.600 58.600 58.868 -0.268 RESID 21 (Q): CB 27.600 27.600 29.013 -1.413 RESID 21 (Q): H 8.130 8.130 7.591 0.539 RESID 22 (C): N 121.500 121.500 119.112 2.388 RESID 22 (C): HA 4.280 4.280 4.694 -0.414 RESID 22 (C): C 175.400 175.400 177.757 -2.357 RESID 22 (C): CA 60.600 60.600 61.986 -1.386 RESID 22 (C): CB 39.900 39.900 26.443 13.457 RESID 22 (C): H 7.610 7.610 8.426 -0.816 RESID 23 (V): N 119.900 119.900 119.636 0.264 RESID 23 (V): HA 3.790 3.790 4.034 -0.244 RESID 23 (V): C 177.100 177.100 177.360 -0.260 RESID 23 (V): CA 65.900 65.900 65.620 0.280 RESID 23 (V): CB 29.300 29.300 31.170 -1.870 RESID 23 (V): H 8.040 8.040 8.340 -0.300 RESID 24 (A): N 117.400 117.400 121.789 -4.389 RESID 24 (A): HA 4.100 4.100 4.078 0.022 RESID 24 (A): C 178.600 178.600 179.382 -0.782 RESID 24 (A): CA 54.100 54.100 54.599 -0.499 RESID 24 (A): CB 17.900 17.900 18.734 -0.834 RESID 24 (A): H 7.430 7.430 7.427 0.003 RESID 25 (A): N 116.100 116.100 120.924 -4.824 RESID 25 (A): HA 4.330 4.330 4.118 0.212 RESID 25 (A): C 178.100 178.100 177.883 0.217 RESID 25 (A): CA 52.600 52.600 54.008 -1.408 RESID 25 (A): CB 19.100 19.100 19.422 -0.322 RESID 25 (A): H 7.120 7.120 7.682 -0.562 RESID 26 (K): N 119.200 119.200 113.139 6.061 RESID 26 (K): CA 58.700 58.700 52.989 5.711 RESID 26 (K): CB 32.100 32.100 33.085 -0.985 RESID 26 (K): H 7.560 7.560 7.397 0.163 RESID 27 (P): HA 4.210 4.210 4.271 -0.061 RESID 27 (P): C 177.000 177.000 178.971 -1.971 RESID 27 (P): CA 65.900 65.900 65.515 0.385 RESID 27 (P): CB 31.600 31.600 32.213 -0.613 RESID 28 (E): N 114.600 114.600 118.829 -4.229 RESID 28 (E): HA 4.450 4.450 4.328 0.122 RESID 28 (E): C 176.100 176.100 178.456 -2.356 RESID 28 (E): CA 57.200 57.200 58.290 -1.090 RESID 28 (E): CB 29.600 29.600 29.351 0.249 RESID 28 (E): H 8.770 8.770 8.696 0.074 RESID 29 (S): N 111.000 111.000 115.487 -4.487 RESID 29 (S): HA 4.510 4.510 4.230 0.280 RESID 29 (S): C 176.600 176.600 176.081 0.519 RESID 29 (S): CA 58.500 58.500 60.703 -2.203 RESID 29 (S): CB 63.800 63.800 62.510 1.290 RESID 29 (S): H 7.750 7.750 8.374 -0.624 RESID 30 (W): N 125.000 125.000 123.640 1.360 RESID 30 (W): C 177.200 177.200 177.748 -0.548 RESID 30 (W): CA 60.000 60.000 60.659 -0.659 RESID 30 (W): CB 29.500 29.500 28.960 0.540 RESID 30 (W): H 7.820 7.820 7.573 0.247 RESID 31 (Q): N 123.600 123.600 116.874 6.726 RESID 31 (Q): HA 4.450 4.450 3.733 0.717 RESID 31 (Q): C 176.800 176.800 177.706 -0.906 RESID 31 (Q): CA 59.900 59.900 57.587 2.313 RESID 31 (Q): CB 26.500 26.500 28.874 -2.374 RESID 31 (Q): H 8.240 8.240 7.485 0.755 RESID 32 (R): N 115.900 115.900 119.968 -4.068 RESID 32 (R): HA 4.280 4.280 4.015 0.265 RESID 32 (R): C 178.900 178.900 178.392 0.508 RESID 32 (R): CA 57.400 57.400 59.020 -1.620 RESID 32 (R): CB 31.300 31.300 30.057 1.243 RESID 32 (R): H 7.450 7.450 7.532 -0.082 RESID 33 (D): N 117.700 117.700 119.370 -1.670 RESID 33 (D): HA 4.140 4.140 4.501 -0.361 RESID 33 (D): C 177.600 177.600 177.124 0.476 RESID 33 (D): CA 57.200 57.200 56.744 0.456 RESID 33 (D): CB 40.900 40.900 41.035 -0.135 RESID 33 (D): H 8.760 8.760 8.468 0.292 RESID 34 (C): N 113.300 113.300 116.702 -3.402 RESID 34 (C): HA 5.400 5.400 4.640 0.760 RESID 34 (C): C 175.800 175.800 174.979 0.821 RESID 34 (C): CA 53.100 53.100 56.342 -3.242 RESID 34 (C): CB 39.500 39.500 25.916 13.584 RESID 34 (C): H 8.260 8.260 7.616 0.644 RESID 35 (H): N 124.200 124.200 123.973 0.227 RESID 35 (H): HA 4.350 4.350 4.289 0.061 RESID 35 (H): C 177.400 177.400 175.799 1.601 RESID 35 (H): CA 61.000 61.000 58.682 2.318 RESID 35 (H): CB 30.600 30.600 29.504 1.096 RESID 35 (H): H 7.520 7.520 7.992 -0.472 RESID 36 (Y): N 117.100 117.100 120.342 -3.242 RESID 36 (Y): HA 4.300 4.300 4.248 0.052 RESID 36 (Y): C 177.700 177.700 177.496 0.204 RESID 36 (Y): CA 60.600 60.600 61.191 -0.591 RESID 36 (Y): CB 36.200 36.200 38.210 -2.010 RESID 36 (Y): H 8.930 8.930 7.512 1.418 RESID 37 (L): N 122.000 122.000 117.868 4.132 RESID 37 (L): HA 4.170 4.170 4.006 0.164 RESID 37 (L): C 179.400 179.400 178.772 0.628 RESID 37 (L): CA 56.500 56.500 57.301 -0.801 RESID 37 (L): CB 42.400 42.400 41.146 1.254 RESID 37 (L): H 6.940 6.940 8.078 -1.138 RESID 38 (K): N 125.300 125.300 119.887 5.413 RESID 38 (K): C 179.600 179.600 178.049 1.551 RESID 38 (K): CA 59.600 59.600 59.008 0.592 RESID 38 (K): CB 31.000 31.000 31.276 -0.276 RESID 38 (K): H 7.880 7.880 7.783 0.097 RESID 39 (M): N 117.600 117.600 118.251 -0.651 RESID 39 (M): HA 4.120 4.120 4.347 -0.227 RESID 39 (M): C 178.900 178.900 178.479 0.421 RESID 39 (M): CA 57.200 57.200 58.051 -0.851 RESID 39 (M): CB 30.000 30.000 32.184 -2.184 RESID 39 (M): H 8.090 8.090 7.751 0.339 RESID 40 (S): N 115.900 115.900 116.514 -0.614 RESID 40 (S): HA 4.290 4.290 4.374 -0.084 RESID 40 (S): C 177.400 177.400 176.913 0.487 RESID 40 (S): CA 61.700 61.700 61.622 0.078 RESID 40 (S): CB 62.500 62.500 63.490 -0.990 RESID 40 (S): H 7.600 7.600 7.574 0.026 RESID 41 (I): N 121.900 121.900 118.317 3.583 RESID 41 (I): HA 3.540 3.540 4.014 -0.474 RESID 41 (I): C 177.500 177.500 177.386 0.114 RESID 41 (I): CA 66.100 66.100 64.510 1.590 RESID 41 (I): CB 37.900 37.900 37.706 0.194 RESID 41 (I): H 7.540 7.540 8.459 -0.919 RESID 42 (A): N 122.600 122.600 122.465 0.135 RESID 42 (A): HA 4.180 4.180 4.138 0.042 RESID 42 (A): C 180.200 180.200 179.866 0.334 RESID 42 (A): CA 54.800 54.800 54.935 -0.135 RESID 42 (A): CB 17.300 17.300 18.571 -1.271 RESID 42 (A): H 7.420 7.420 8.086 -0.666 RESID 43 (Q): N 118.400 118.400 117.287 1.113 RESID 43 (Q): HA 3.970 3.970 4.208 -0.238 RESID 43 (Q): C 178.500 178.500 177.950 0.550 RESID 43 (Q): CA 58.700 58.700 58.449 0.251 RESID 43 (Q): CB 27.800 27.800 28.659 -0.859 RESID 43 (Q): H 8.290 8.290 7.704 0.586 RESID 44 (C): N 119.500 119.500 120.186 -0.686 RESID 44 (C): HA 4.090 4.090 4.172 -0.082 RESID 44 (C): C 176.500 176.500 176.862 -0.362 RESID 44 (C): CA 60.300 60.300 62.924 -2.624 RESID 44 (C): CB 39.900 39.900 26.080 13.820 RESID 44 (C): H 7.590 7.590 7.927 -0.337 RESID 45 (T): N 113.000 113.000 113.353 -0.353 RESID 45 (T): C 175.900 175.900 176.012 -0.112 RESID 45 (T): CA 65.400 65.400 64.709 0.691 RESID 45 (T): CB 68.800 68.800 68.526 0.274 RESID 45 (T): H 8.810 8.810 7.979 0.831 RESID 46 (S): N 113.200 113.200 115.555 -2.355 RESID 46 (S): HA 4.380 4.380 4.362 0.018 RESID 46 (S): C 175.600 175.600 175.177 0.423 RESID 46 (S): CA 60.000 60.000 60.662 -0.662 RESID 46 (S): CB 63.900 63.900 63.840 0.060 RESID 46 (S): H 7.890 7.890 7.743 0.147 RESID 47 (S): N 114.100 114.100 114.515 -0.415 RESID 47 (S): HA 4.390 4.390 4.560 -0.170 RESID 47 (S): CA 59.100 59.100 59.253 -0.153 RESID 47 (S): CB 64.800 64.800 64.287 0.513 RESID 47 (S): H 7.770 7.770 8.177 -0.407 RESID 52 (R): HA 4.590 4.590 4.036 0.554 RESID 52 (R): C 178.500 178.500 178.274 0.226 RESID 52 (R): CA 60.000 60.000 58.731 1.269 RESID 53 (Q): N 117.700 117.700 118.618 -0.918 RESID 53 (Q): C 175.000 175.000 178.224 -3.224 RESID 53 (Q): CA 60.200 60.200 59.654 0.546 RESID 53 (Q): H 8.110 8.110 8.807 -0.697 RESID 54 (I): N 121.200 121.200 117.040 4.160 RESID 54 (I): HA 3.320 3.320 3.789 -0.469 RESID 54 (I): C 178.700 178.700 177.735 0.965 RESID 54 (I): CA 66.000 66.000 63.937 2.063 RESID 54 (I): CB 37.700 37.700 37.761 -0.061 RESID 54 (I): H 7.820 7.820 7.449 0.371 RESID 55 (R): N 118.900 118.900 119.411 -0.511 RESID 55 (R): HA 4.310 4.310 3.999 0.311 RESID 55 (R): C 178.600 178.600 178.404 0.196 RESID 55 (R): CA 59.900 59.900 58.738 1.162 RESID 55 (R): CB 31.500 31.500 29.916 1.584 RESID 55 (R): H 8.250 8.250 7.278 0.972 RESID 56 (Q): N 115.800 115.800 118.442 -2.642 RESID 56 (Q): C 178.100 178.100 176.884 1.216 RESID 56 (Q): CA 58.000 58.000 58.269 -0.269 RESID 56 (Q): CB 28.800 28.800 28.813 -0.013 RESID 56 (Q): H 7.920 7.920 8.192 -0.272 RESID 57 (A): N 121.600 121.600 119.312 2.288 RESID 57 (A): HA 4.180 4.180 4.300 -0.120 RESID 57 (A): C 179.600 179.600 178.700 0.900 RESID 57 (A): CA 54.500 54.500 53.349 1.151 RESID 57 (A): CB 18.900 18.900 19.338 -0.438 RESID 57 (A): H 8.490 8.490 7.654 0.836 RESID 58 (C): N 114.000 114.000 118.065 -4.065 RESID 58 (C): HA 5.130 5.130 4.412 0.718 RESID 58 (C): C 175.000 175.000 174.198 0.802 RESID 58 (C): CA 52.700 52.700 59.980 -7.280 RESID 58 (C): CB 39.800 39.800 24.694 15.106 RESID 58 (C): H 8.370 8.370 7.644 0.726 RESID 59 (A): N 124.900 124.900 127.366 -2.466 RESID 59 (A): HA 4.270 4.270 4.446 -0.176 RESID 59 (A): C 179.200 179.200 178.712 0.488 RESID 59 (A): CA 56.500 56.500 53.255 3.245 RESID 59 (A): CB 18.800 18.800 19.921 -1.121 RESID 59 (A): H 7.200 7.200 7.958 -0.758 RESID 60 (Q): N 115.800 115.800 119.753 -3.953 RESID 60 (Q): HA 4.480 4.480 4.011 0.469 RESID 60 (Q): CA 61.200 61.200 61.037 0.163 RESID 60 (Q): CB 24.700 24.700 26.971 -2.271 RESID 60 (Q): H 9.040 9.040 8.800 0.240 RESID 61 (P): C 179.700 179.700 177.692 2.008 RESID 61 (P): CA 65.600 65.600 65.296 0.304 RESID 61 (P): CB 30.800 30.800 31.150 -0.350 RESID 62 (F): N 120.500 120.500 118.095 2.405 RESID 62 (F): HA 4.280 4.280 4.296 -0.016 RESID 62 (F): C 176.400 176.400 176.670 -0.270 RESID 62 (F): CA 62.400 62.400 59.109 3.291 RESID 62 (F): CB 38.600 38.600 38.852 -0.252 RESID 62 (F): H 8.500 8.500 8.171 0.329 RESID 63 (E): N 120.200 120.200 120.863 -0.663 RESID 63 (E): HA 4.030 4.030 3.498 0.532 RESID 63 (E): C 179.300 179.300 178.005 1.295 RESID 63 (E): CA 59.200 59.200 59.597 -0.397 RESID 63 (E): CB 28.500 28.500 29.420 -0.920 RESID 63 (E): H 8.900 8.900 8.289 0.611 RESID 64 (A): N 120.600 120.600 121.768 -1.168 RESID 64 (A): HA 3.870 3.870 3.946 -0.076 RESID 64 (A): C 180.500 180.500 179.983 0.517 RESID 64 (A): CA 54.700 54.700 54.804 -0.104 RESID 64 (A): CB 18.100 18.100 18.104 -0.004 RESID 64 (A): H 8.150 8.150 7.262 0.888 RESID 65 (F): N 120.000 120.000 116.824 3.176 RESID 65 (F): HA 4.320 4.320 4.286 0.034 RESID 65 (F): C 175.400 175.400 177.767 -2.367 RESID 65 (F): CA 59.800 59.800 58.698 1.102 RESID 65 (F): CB 38.000 38.000 37.952 0.048 RESID 65 (F): H 7.810 7.810 7.177 0.633 RESID 66 (E): N 119.400 119.400 119.863 -0.463 RESID 66 (E): HA 4.170 4.170 3.887 0.283 RESID 66 (E): C 178.800 178.800 178.784 0.016 RESID 66 (E): CA 60.200 60.200 59.126 1.074 RESID 66 (E): CB 29.100 29.100 28.665 0.435 RESID 66 (E): H 8.330 8.330 8.351 -0.021 RESID 67 (E): N 118.600 118.600 118.821 -0.221 RESID 67 (E): HA 3.970 3.970 4.081 -0.111 RESID 67 (E): C 177.700 177.700 178.588 -0.888 RESID 67 (E): CA 58.800 58.800 58.950 -0.150 RESID 67 (E): CB 28.700 28.700 29.769 -1.069 RESID 67 (E): H 8.240 8.240 8.400 -0.160 RESID 68 (C): N 119.100 119.100 118.836 0.264 RESID 68 (C): HA 4.080 4.080 4.187 -0.107 RESID 68 (C): C 177.900 177.900 177.521 0.379 RESID 68 (C): CA 60.600 60.600 63.363 -2.763 RESID 68 (C): CB 39.000 39.000 26.445 12.555 RESID 68 (C): H 7.580 7.580 7.792 -0.212 RESID 69 (L): N 122.000 122.000 118.948 3.052 RESID 69 (L): HA 3.700 3.700 4.256 -0.556 RESID 69 (L): C 179.300 179.300 178.901 0.399 RESID 69 (L): CA 57.600 57.600 57.317 0.283 RESID 69 (L): CB 41.000 41.000 41.557 -0.557 RESID 69 (L): H 8.090 8.090 7.744 0.346 RESID 70 (R): N 117.400 117.400 119.218 -1.818 RESID 70 (R): HA 4.010 4.010 3.933 0.077 RESID 70 (R): C 178.500 178.500 178.215 0.285 RESID 70 (R): CA 58.700 58.700 58.960 -0.260 RESID 70 (R): CB 30.100 30.100 30.111 -0.011 RESID 70 (R): H 7.600 7.600 7.726 -0.126 RESID 71 (Q): N 115.800 115.800 115.001 0.799 RESID 71 (Q): HA 4.290 4.290 4.445 -0.155 RESID 71 (Q): C 176.200 176.200 175.277 0.923 RESID 71 (Q): CA 56.400 56.400 56.105 0.295 RESID 71 (Q): CB 29.200 29.200 30.473 -1.273 RESID 71 (Q): H 7.580 7.580 7.661 -0.081 RESID 72 (N): N 118.600 118.600 118.138 0.462 RESID 72 (N): HA 4.990 4.990 4.934 0.056 RESID 72 (N): C 174.800 174.800 174.237 0.563 RESID 72 (N): CA 53.000 53.000 52.959 0.041 RESID 72 (N): CB 39.800 39.800 38.579 1.221 RESID 72 (N): H 7.750 7.750 7.775 -0.025 RESID 73 (E): N 120.200 120.200 119.657 0.543 RESID 73 (E): HA 3.960 3.960 4.000 -0.040 RESID 73 (E): C 176.800 176.800 177.757 -0.957 RESID 73 (E): CA 59.200 59.200 58.721 0.479 RESID 73 (E): CB 29.100 29.100 29.184 -0.084 RESID 73 (E): H 7.950 7.950 8.013 -0.063 RESID 74 (A): N 119.200 119.200 121.341 -2.141 RESID 74 (A): HA 4.360 4.360 4.426 -0.066 RESID 74 (A): C 175.400 175.400 177.777 -2.377 RESID 74 (A): CA 52.100 52.100 52.576 -0.476 RESID 74 (A): CB 18.200 18.200 18.397 -0.197 RESID 74 (A): H 8.320 8.320 8.232 0.088 RESID 75 (A): N 124.400 124.400 121.105 3.295 RESID 75 (A): HA 4.380 4.380 4.447 -0.067 RESID 75 (A): C 177.200 177.200 178.201 -1.001 RESID 75 (A): CA 51.400 51.400 51.767 -0.367 RESID 75 (A): CB 18.000 18.000 18.100 -0.100 RESID 75 (A): H 7.900 7.900 7.310 0.590 RESID 76 (V): N 118.400 118.400 118.860 -0.460 RESID 76 (V): HA 3.790 3.790 3.935 -0.145 RESID 76 (V): CA 65.100 65.100 65.121 -0.021 RESID 76 (V): CB 31.300 31.300 31.208 0.092 RESID 76 (V): H 8.100 8.100 7.821 0.279 RESID 77 (G): C 175.900 175.900 175.477 0.423 RESID 77 (G): CA 46.400 46.400 46.707 -0.307 RESID 78 (N): N 119.300 119.300 118.603 0.697 RESID 78 (N): HA 4.600 4.600 4.797 -0.197 RESID 78 (N): C 176.700 176.700 175.080 1.620 RESID 78 (N): CA 54.500 54.500 54.890 -0.390 RESID 78 (N): CB 37.300 37.300 40.154 -2.854 RESID 78 (N): H 8.200 8.200 7.922 0.278 RESID 79 (C): N 117.200 117.200 116.171 1.029 RESID 79 (C): HA 5.400 5.400 4.846 0.554 RESID 79 (C): C 175.800 175.800 173.037 2.763 RESID 79 (C): CA 53.500 53.500 55.820 -2.320 RESID 79 (C): CB 39.300 39.300 30.187 9.113 RESID 79 (C): H 8.330 8.330 7.667 0.663 RESID 80 (A): N 125.000 125.000 124.752 0.248 RESID 80 (A): HA 4.150 4.150 4.699 -0.549 RESID 80 (A): C 179.900 179.900 177.378 2.522 RESID 80 (A): CA 56.200 56.200 50.525 5.675 RESID 80 (A): CB 18.200 18.200 19.479 -1.279 RESID 80 (A): H 7.700 7.700 8.502 -0.802 RESID 81 (E): N 118.900 118.900 126.576 -7.676 RESID 81 (E): HA 3.950 3.950 3.808 0.142 RESID 81 (E): CA 59.000 59.000 59.451 -0.451 RESID 81 (E): CB 28.900 28.900 29.204 -0.304 RESID 81 (E): H 8.920 8.920 8.937 -0.017 RESID 82 (H): C 178.500 178.500 177.321 1.179 RESID 82 (H): CA 56.100 56.100 59.783 -3.683 RESID 83 (M): N 118.800 118.800 117.941 0.859 RESID 83 (M): C 177.200 177.200 178.793 -1.593 RESID 83 (M): CA 58.900 58.900 58.608 0.292 RESID 83 (M): CB 31.300 31.300 32.351 -1.051 RESID 83 (M): H 7.460 7.460 8.383 -0.923 RESID 84 (R): N 119.500 119.500 119.216 0.284 RESID 84 (R): HA 3.910 3.910 3.941 -0.031 RESID 84 (R): C 178.600 178.600 178.045 0.555 RESID 84 (R): CA 59.900 59.900 58.763 1.137 RESID 84 (R): CB 29.500 29.500 29.090 0.410 RESID 84 (R): H 8.220 8.220 8.292 -0.072 RESID 85 (R): N 117.900 117.900 119.525 -1.625 RESID 85 (R): HA 3.920 3.920 4.298 -0.378 RESID 85 (R): C 179.700 179.700 178.434 1.266 RESID 85 (R): CA 59.500 59.500 59.677 -0.177 RESID 85 (R): CB 30.000 30.000 30.202 -0.202 RESID 85 (R): H 8.100 8.100 8.098 0.002 RESID 86 (F): N 119.700 119.700 119.981 -0.281 RESID 86 (F): HA 4.350 4.350 4.246 0.104 RESID 86 (F): C 175.600 175.600 177.122 -1.522 RESID 86 (F): CA 61.100 61.100 61.630 -0.530 RESID 86 (F): CB 37.800 37.800 39.165 -1.365 RESID 86 (F): H 7.930 7.930 8.317 -0.387 RESID 87 (L): N 120.400 120.400 118.606 1.794 RESID 87 (L): HA 3.710 3.710 4.014 -0.304 RESID 87 (L): C 179.200 179.200 178.713 0.487 RESID 87 (L): CA 57.700 57.700 57.114 0.586 RESID 87 (L): CB 40.300 40.300 41.968 -1.668 RESID 87 (L): H 8.640 8.640 7.532 1.108 RESID 88 (Q): N 118.200 118.200 119.492 -1.292 RESID 88 (Q): HA 4.040 4.040 4.205 -0.165 RESID 88 (Q): C 178.000 178.000 178.526 -0.526 RESID 88 (Q): CA 58.700 58.700 58.671 0.029 RESID 88 (Q): CB 28.000 28.000 28.550 -0.550 RESID 88 (Q): H 8.380 8.380 8.180 0.200 RESID 89 (C): N 119.000 119.000 118.139 0.861 RESID 89 (C): HA 4.050 4.050 4.387 -0.337 RESID 89 (C): C 176.600 176.600 177.283 -0.683 RESID 89 (C): CA 60.100 60.100 61.781 -1.681 RESID 89 (C): CB 39.500 39.500 25.869 13.631 RESID 89 (C): H 7.390 7.390 8.462 -1.072 RESID 90 (A): N 122.900 122.900 122.163 0.737 RESID 90 (A): HA 3.910 3.910 4.337 -0.427 RESID 90 (A): C 179.200 179.200 178.854 0.346 RESID 90 (A): CA 54.700 54.700 54.476 0.224 RESID 90 (A): CB 17.800 17.800 18.353 -0.553 RESID 90 (A): H 8.410 8.410 7.660 0.750 RESID 91 (E): N 115.800 115.800 119.200 -3.400 RESID 91 (E): HA 4.150 4.150 4.072 0.078 RESID 91 (E): C 177.400 177.400 179.105 -1.705 RESID 91 (E): CA 57.900 57.900 58.197 -0.297 RESID 91 (E): CB 29.400 29.400 29.575 -0.174 RESID 91 (E): H 7.880 7.880 7.827 0.053 RESID 92 (Q): N 115.500 115.500 117.971 -2.471 RESID 92 (Q): HA 4.290 4.290 4.151 0.139 RESID 92 (Q): C 176.600 176.600 176.482 0.118 RESID 92 (Q): CA 56.300 56.300 57.863 -1.563 RESID 92 (Q): CB 28.900 28.900 29.599 -0.699 RESID 92 (Q): H 7.450 7.450 7.754 -0.304 N HA C CA CB H RESID 13 (G): -1.966 ----- 0.757 0.310 ----- -0.835 RESID 14 (R): 2.420 -0.251 1.690 1.083 0.653 0.101 RESID 15 (E): 2.742 -0.158 -0.394 2.295 -1.627 2.080 RESID 16 (L): -1.086 ----- ----- 2.404 ----- 0.029 RESID 17 (E): ----- -0.284 -1.976 -0.066 0.183 ----- RESID 18 (Q): -0.438 -0.052 -0.997 -0.530 -0.239 0.760 RESID 19 (Y): -0.540 -0.374 -1.532 0.991 0.622 0.131 RESID 20 (G): 0.994 ----- 0.103 0.068 ----- -0.365 RESID 21 (Q): -0.851 -0.270 -0.353 -0.268 -1.413 0.539 RESID 22 (C): 2.388 -0.414 -2.357 -1.386 13.457 -0.816 RESID 23 (V): 0.264 -0.244 -0.260 0.280 -1.870 -0.300 RESID 24 (A): -4.389 0.022 -0.782 -0.499 -0.834 0.003 RESID 25 (A): -4.824 0.212 0.217 -1.408 -0.322 -0.562 RESID 26 (K): 6.061 ----- ----- 5.711 -0.985 0.163 RESID 27 (P): ----- -0.061 -1.971 0.385 -0.613 ----- RESID 28 (E): -4.229 0.122 -2.356 -1.090 0.249 0.074 RESID 29 (S): -4.487 0.280 0.519 -2.203 1.290 -0.624 RESID 30 (W): 1.360 ----- -0.548 -0.659 0.540 0.247 RESID 31 (Q): 6.726 0.717 -0.906 2.313 -2.374 0.755 RESID 32 (R): -4.068 0.265 0.508 -1.620 1.243 -0.082 RESID 33 (D): -1.670 -0.361 0.476 0.456 -0.135 0.292 RESID 34 (C): -3.402 0.760 0.821 -3.242 13.584 0.644 RESID 35 (H): 0.227 0.061 1.601 2.318 1.096 -0.472 RESID 36 (Y): -3.242 0.052 0.204 -0.591 -2.010 1.418 RESID 37 (L): 4.132 0.164 0.628 -0.801 1.254 -1.138 RESID 38 (K): 5.413 ----- 1.551 0.592 -0.276 0.097 RESID 39 (M): -0.651 -0.227 0.421 -0.851 -2.184 0.339 RESID 40 (S): -0.614 -0.084 0.487 0.078 -0.990 0.026 RESID 41 (I): 3.583 -0.474 0.114 1.590 0.194 -0.919 RESID 42 (A): 0.135 0.042 0.334 -0.135 -1.271 -0.666 RESID 43 (Q): 1.113 -0.238 0.550 0.251 -0.859 0.586 RESID 44 (C): -0.686 -0.082 -0.362 -2.624 13.820 -0.337 RESID 45 (T): -0.353 ----- -0.112 0.691 0.274 0.831 RESID 46 (S): -2.355 0.018 0.423 -0.662 0.060 0.147 RESID 47 (S): -0.415 -0.170 ----- -0.153 0.513 -0.407 RESID 52 (R): ----- 0.554 0.226 1.269 ----- ----- RESID 53 (Q): -0.918 ----- -3.224 0.546 ----- -0.697 RESID 54 (I): 4.160 -0.469 0.965 2.063 -0.061 0.371 RESID 55 (R): -0.511 0.311 0.196 1.162 1.584 0.972 RESID 56 (Q): -2.642 ----- 1.216 -0.269 -0.013 -0.272 RESID 57 (A): 2.288 -0.120 0.900 1.151 -0.438 0.836 RESID 58 (C): -4.065 0.718 0.802 -7.280 15.106 0.726 RESID 59 (A): -2.466 -0.176 0.488 3.245 -1.121 -0.758 RESID 60 (Q): -3.953 0.469 ----- 0.163 -2.271 0.240 RESID 61 (P): ----- ----- 2.008 0.304 -0.350 ----- RESID 62 (F): 2.405 -0.016 -0.270 3.291 -0.252 0.329 RESID 63 (E): -0.663 0.532 1.295 -0.397 -0.920 0.611 RESID 64 (A): -1.168 -0.076 0.517 -0.104 -0.004 0.888 RESID 65 (F): 3.176 0.034 -2.367 1.102 0.048 0.633 RESID 66 (E): -0.463 0.283 0.016 1.074 0.435 -0.021 RESID 67 (E): -0.221 -0.111 -0.888 -0.150 -1.069 -0.160 RESID 68 (C): 0.264 -0.107 0.379 -2.763 12.555 -0.212 RESID 69 (L): 3.052 -0.556 0.399 0.283 -0.557 0.346 RESID 70 (R): -1.818 0.077 0.285 -0.260 -0.011 -0.126 RESID 71 (Q): 0.799 -0.155 0.923 0.295 -1.273 -0.081 RESID 72 (N): 0.462 0.056 0.563 0.041 1.221 -0.025 RESID 73 (E): 0.543 -0.040 -0.957 0.479 -0.084 -0.063 RESID 74 (A): -2.141 -0.066 -2.377 -0.476 -0.197 0.088 RESID 75 (A): 3.295 -0.067 -1.001 -0.367 -0.100 0.590 RESID 76 (V): -0.460 -0.145 ----- -0.021 0.092 0.279 RESID 77 (G): ----- ----- 0.423 -0.307 ----- ----- RESID 78 (N): 0.697 -0.197 1.620 -0.390 -2.854 0.278 RESID 79 (C): 1.029 0.554 2.763 -2.320 9.113 0.663 RESID 80 (A): 0.248 -0.549 2.522 5.675 -1.279 -0.802 RESID 81 (E): -7.676 0.142 ----- -0.451 -0.304 -0.017 RESID 82 (H): ----- ----- 1.179 -3.683 ----- ----- RESID 83 (M): 0.859 ----- -1.593 0.292 -1.051 -0.923 RESID 84 (R): 0.284 -0.031 0.555 1.137 0.410 -0.072 RESID 85 (R): -1.625 -0.378 1.266 -0.177 -0.202 0.002 RESID 86 (F): -0.281 0.104 -1.522 -0.530 -1.365 -0.387 RESID 87 (L): 1.794 -0.304 0.487 0.586 -1.668 1.108 RESID 88 (Q): -1.292 -0.165 -0.526 0.029 -0.550 0.200 RESID 89 (C): 0.861 -0.337 -0.683 -1.681 13.631 -1.072 RESID 90 (A): 0.737 -0.427 0.346 0.224 -0.553 0.750 RESID 91 (E): -3.400 0.078 -1.705 -0.297 -0.174 0.053 RESID 92 (Q): -2.471 0.139 0.118 -1.563 -0.699 -0.304 DATA CS_STAT_INFO N RMS: 2.693 ppm Count: 71 Average Difference: 0.244 +/- 2.701 ppm DATA CS_STAT_INFO HA RMS: 0.306 ppm Count: 65 Average Difference: 0.015 +/- 0.308 ppm DATA CS_STAT_INFO C RMS: 1.195 ppm Count: 71 Average Difference: -0.016 +/- 1.204 ppm DATA CS_STAT_INFO CA RMS: 1.862 ppm Count: 77 Average Difference: 0.006 +/- 1.874 ppm DATA CS_STAT_INFO CB RMS: 4.343 ppm Count: 70 Average Difference: -1.032 +/- 4.249 ppm DATA CS_STAT_INFO HN RMS: 0.615 ppm Count: 71 Average Difference: -0.067 +/- 0.616 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 12 (C): N 117.500 117.500 121.673 -4.173 RESID 12 (C): C 175.500 175.500 176.328 -0.828 RESID 12 (C): CA 53.700 53.700 58.531 -4.831 RESID 12 (C): CB 36.700 36.700 30.371 6.329 RESID 12 (C): H 8.280 8.280 9.003 -0.723 RESID 13 (G): N 108.700 108.700 110.757 -2.057 RESID 13 (G): C 176.600 176.600 175.587 1.013 RESID 13 (G): CA 47.900 47.900 47.083 0.817 RESID 13 (G): H 8.080 8.080 8.930 -0.850 RESID 14 (R): N 123.300 123.300 121.696 1.604 RESID 14 (R): HA 3.960 3.960 4.058 -0.098 RESID 14 (R): C 179.300 179.300 177.875 1.425 RESID 14 (R): CA 59.200 59.200 58.465 0.735 RESID 14 (R): CB 29.100 29.100 28.687 0.413 RESID 14 (R): H 8.630 8.630 8.574 0.056 RESID 15 (E): N 121.900 121.900 120.575 1.325 RESID 15 (E): HA 4.170 4.170 4.206 -0.036 RESID 15 (E): C 177.900 177.900 177.942 -0.042 RESID 15 (E): CA 61.100 61.100 59.457 1.643 RESID 15 (E): CB 28.200 28.200 29.198 -0.998 RESID 15 (E): H 9.670 9.670 8.348 1.322 RESID 16 (L): N 119.400 119.400 120.166 -0.766 RESID 16 (L): CA 59.900 59.900 57.025 2.875 RESID 16 (L): H 8.090 8.090 7.733 0.357 RESID 17 (E): HA 3.680 3.680 4.123 -0.443 RESID 17 (E): C 177.200 177.200 179.339 -2.139 RESID 17 (E): CA 59.300 59.300 59.681 -0.381 RESID 17 (E): CB 29.000 29.000 29.811 -0.811 RESID 18 (Q): N 118.500 118.500 118.793 -0.293 RESID 18 (Q): HA 4.040 4.040 4.148 -0.108 RESID 18 (Q): C 177.200 177.200 178.267 -1.067 RESID 18 (Q): CA 59.000 59.000 58.560 0.440 RESID 18 (Q): CB 28.700 28.700 29.213 -0.513 RESID 18 (Q): H 8.560 8.560 8.539 0.021 RESID 19 (Y): N 120.700 120.700 120.040 0.660 RESID 19 (Y): HA 4.280 4.280 4.709 -0.429 RESID 19 (Y): C 176.600 176.600 177.708 -1.108 RESID 19 (Y): CA 62.100 62.100 60.017 2.083 RESID 19 (Y): CB 38.900 38.900 38.227 0.673 RESID 19 (Y): H 8.120 8.120 7.805 0.315 RESID 20 (G): N 105.600 105.600 105.442 0.158 RESID 20 (G): C 176.700 176.700 175.885 0.815 RESID 20 (G): CA 47.100 47.100 45.883 1.216 RESID 20 (G): H 8.390 8.390 8.483 -0.093 RESID 21 (Q): N 120.300 120.300 121.913 -1.613 RESID 21 (Q): HA 4.050 4.050 4.254 -0.204 RESID 21 (Q): C 178.000 178.000 178.157 -0.157 RESID 21 (Q): CA 58.600 58.600 58.228 0.372 RESID 21 (Q): CB 27.600 27.600 28.900 -1.300 RESID 21 (Q): H 8.130 8.130 7.498 0.632 RESID 22 (C): N 121.500 121.500 115.869 5.631 RESID 22 (C): HA 4.280 4.280 4.383 -0.103 RESID 22 (C): C 175.400 175.400 177.409 -2.009 RESID 22 (C): CA 60.600 60.600 60.543 0.057 RESID 22 (C): CB 39.900 39.900 26.002 13.898 RESID 22 (C): H 7.610 7.610 7.751 -0.141 RESID 23 (V): N 119.900 119.900 121.766 -1.866 RESID 23 (V): HA 3.790 3.790 4.082 -0.292 RESID 23 (V): C 177.100 177.100 177.441 -0.341 RESID 23 (V): CA 65.900 65.900 64.836 1.064 RESID 23 (V): CB 29.300 29.300 31.386 -2.086 RESID 23 (V): H 8.040 8.040 7.300 0.740 RESID 24 (A): N 117.400 117.400 121.158 -3.758 RESID 24 (A): HA 4.100 4.100 4.029 0.071 RESID 24 (A): C 178.600 178.600 178.166 0.434 RESID 24 (A): CA 54.100 54.100 54.307 -0.207 RESID 24 (A): CB 17.900 17.900 18.607 -0.707 RESID 24 (A): H 7.430 7.430 7.501 -0.071 RESID 25 (A): N 116.100 116.100 120.318 -4.218 RESID 25 (A): HA 4.330 4.330 4.244 0.086 RESID 25 (A): C 178.100 178.100 177.707 0.393 RESID 25 (A): CA 52.600 52.600 53.231 -0.631 RESID 25 (A): CB 19.100 19.100 20.061 -0.961 RESID 25 (A): H 7.120 7.120 7.738 -0.618 RESID 26 (K): N 119.200 119.200 115.403 3.797 RESID 26 (K): CA 58.700 58.700 53.209 5.491 RESID 26 (K): CB 32.100 32.100 34.759 -2.659 RESID 26 (K): H 7.560 7.560 7.478 0.082 RESID 27 (P): HA 4.210 4.210 4.340 -0.130 RESID 27 (P): C 177.000 177.000 178.518 -1.518 RESID 27 (P): CA 65.900 65.900 65.509 0.391 RESID 27 (P): CB 31.600 31.600 32.083 -0.483 RESID 28 (E): N 114.600 114.600 118.300 -3.700 RESID 28 (E): HA 4.450 4.450 4.295 0.155 RESID 28 (E): C 176.100 176.100 178.370 -2.270 RESID 28 (E): CA 57.200 57.200 58.321 -1.121 RESID 28 (E): CB 29.600 29.600 28.576 1.024 RESID 28 (E): H 8.770 8.770 8.778 -0.008 RESID 29 (S): N 111.000 111.000 115.759 -4.759 RESID 29 (S): HA 4.510 4.510 4.302 0.208 RESID 29 (S): C 176.600 176.600 175.887 0.713 RESID 29 (S): CA 58.500 58.500 59.961 -1.461 RESID 29 (S): CB 63.800 63.800 62.747 1.053 RESID 29 (S): H 7.750 7.750 8.275 -0.525 RESID 30 (W): N 125.000 125.000 124.155 0.845 RESID 30 (W): C 177.200 177.200 177.717 -0.517 RESID 30 (W): CA 60.000 60.000 60.466 -0.466 RESID 30 (W): CB 29.500 29.500 28.683 0.817 RESID 30 (W): H 7.820 7.820 7.771 0.049 RESID 31 (Q): N 123.600 123.600 117.716 5.884 RESID 31 (Q): HA 4.450 4.450 3.983 0.467 RESID 31 (Q): C 176.800 176.800 178.229 -1.429 RESID 31 (Q): CA 59.900 59.900 57.745 2.155 RESID 31 (Q): CB 26.500 26.500 28.507 -2.007 RESID 31 (Q): H 8.240 8.240 7.748 0.492 RESID 32 (R): N 115.900 115.900 119.203 -3.303 RESID 32 (R): HA 4.280 4.280 3.918 0.362 RESID 32 (R): C 178.900 178.900 178.288 0.612 RESID 32 (R): CA 57.400 57.400 58.765 -1.365 RESID 32 (R): CB 31.300 31.300 30.085 1.215 RESID 32 (R): H 7.450 7.450 7.464 -0.014 RESID 33 (D): N 117.700 117.700 118.599 -0.899 RESID 33 (D): HA 4.140 4.140 4.645 -0.505 RESID 33 (D): C 177.600 177.600 177.148 0.452 RESID 33 (D): CA 57.200 57.200 56.899 0.301 RESID 33 (D): CB 40.900 40.900 41.708 -0.808 RESID 33 (D): H 8.760 8.760 8.333 0.427 RESID 34 (C): N 113.300 113.300 119.252 -5.952 RESID 34 (C): HA 5.400 5.400 4.725 0.675 RESID 34 (C): C 175.800 175.800 174.930 0.870 RESID 34 (C): CA 53.100 53.100 59.090 -5.990 RESID 34 (C): CB 39.500 39.500 25.484 14.016 RESID 34 (C): H 8.260 8.260 8.025 0.235 RESID 35 (H): N 124.200 124.200 124.737 -0.537 RESID 35 (H): HA 4.350 4.350 4.544 -0.194 RESID 35 (H): C 177.400 177.400 176.724 0.676 RESID 35 (H): CA 61.000 61.000 58.727 2.273 RESID 35 (H): CB 30.600 30.600 31.151 -0.551 RESID 35 (H): H 7.520 7.520 7.997 -0.477 RESID 36 (Y): N 117.100 117.100 118.128 -1.028 RESID 36 (Y): HA 4.300 4.300 4.325 -0.025 RESID 36 (Y): C 177.700 177.700 177.335 0.365 RESID 36 (Y): CA 60.600 60.600 60.632 -0.032 RESID 36 (Y): CB 36.200 36.200 38.585 -2.385 RESID 36 (Y): H 8.930 8.930 8.690 0.240 RESID 37 (L): N 122.000 122.000 118.640 3.360 RESID 37 (L): HA 4.170 4.170 4.161 0.009 RESID 37 (L): C 179.400 179.400 178.662 0.738 RESID 37 (L): CA 56.500 56.500 57.868 -1.368 RESID 37 (L): CB 42.400 42.400 41.503 0.897 RESID 37 (L): H 6.940 6.940 8.275 -1.335 RESID 38 (K): N 125.300 125.300 119.227 6.073 RESID 38 (K): C 179.600 179.600 178.165 1.435 RESID 38 (K): CA 59.600 59.600 59.549 0.051 RESID 38 (K): CB 31.000 31.000 31.978 -0.978 RESID 38 (K): H 7.880 7.880 8.088 -0.208 RESID 39 (M): N 117.600 117.600 117.398 0.202 RESID 39 (M): HA 4.120 4.120 4.276 -0.156 RESID 39 (M): C 178.900 178.900 178.281 0.619 RESID 39 (M): CA 57.200 57.200 57.789 -0.589 RESID 39 (M): CB 30.000 30.000 32.348 -2.348 RESID 39 (M): H 8.090 8.090 7.575 0.515 RESID 40 (S): N 115.900 115.900 116.681 -0.781 RESID 40 (S): HA 4.290 4.290 4.323 -0.033 RESID 40 (S): C 177.400 177.400 176.417 0.983 RESID 40 (S): CA 61.700 61.700 61.794 -0.094 RESID 40 (S): CB 62.500 62.500 63.395 -0.895 RESID 40 (S): H 7.600 7.600 7.620 -0.020 RESID 41 (I): N 121.900 121.900 119.731 2.169 RESID 41 (I): HA 3.540 3.540 3.865 -0.325 RESID 41 (I): C 177.500 177.500 177.342 0.158 RESID 41 (I): CA 66.100 66.100 63.983 2.117 RESID 41 (I): CB 37.900 37.900 37.314 0.586 RESID 41 (I): H 7.540 7.540 8.226 -0.686 RESID 42 (A): N 122.600 122.600 122.101 0.499 RESID 42 (A): HA 4.180 4.180 3.972 0.208 RESID 42 (A): C 180.200 180.200 179.876 0.324 RESID 42 (A): CA 54.800 54.800 55.122 -0.322 RESID 42 (A): CB 17.300 17.300 18.152 -0.852 RESID 42 (A): H 7.420 7.420 7.837 -0.417 RESID 43 (Q): N 118.400 118.400 117.181 1.219 RESID 43 (Q): HA 3.970 3.970 4.137 -0.167 RESID 43 (Q): C 178.500 178.500 177.176 1.324 RESID 43 (Q): CA 58.700 58.700 58.361 0.339 RESID 43 (Q): CB 27.800 27.800 29.000 -1.200 RESID 43 (Q): H 8.290 8.290 7.882 0.408 RESID 44 (C): N 119.500 119.500 117.730 1.770 RESID 44 (C): HA 4.090 4.090 4.238 -0.148 RESID 44 (C): C 176.500 176.500 177.795 -1.295 RESID 44 (C): CA 60.300 60.300 61.672 -1.371 RESID 44 (C): CB 39.900 39.900 27.076 12.825 RESID 44 (C): H 7.590 7.590 7.712 -0.122 RESID 45 (T): N 113.000 113.000 114.650 -1.650 RESID 45 (T): C 175.900 175.900 175.759 0.141 RESID 45 (T): CA 65.400 65.400 65.488 -0.088 RESID 45 (T): CB 68.800 68.800 68.627 0.173 RESID 45 (T): H 8.810 8.810 7.834 0.976 RESID 46 (S): N 113.200 113.200 116.553 -3.353 RESID 46 (S): HA 4.380 4.380 4.674 -0.294 RESID 46 (S): C 175.600 175.600 174.271 1.329 RESID 46 (S): CA 60.000 60.000 58.524 1.476 RESID 46 (S): CB 63.900 63.900 62.667 1.233 RESID 46 (S): H 7.890 7.890 7.503 0.387 RESID 47 (S): N 114.100 114.100 116.512 -2.412 RESID 47 (S): HA 4.390 4.390 4.189 0.201 RESID 47 (S): CA 59.100 59.100 60.067 -0.967 RESID 47 (S): CB 64.800 64.800 63.283 1.517 RESID 47 (S): H 7.770 7.770 7.307 0.463 RESID 52 (R): HA 4.590 4.590 4.084 0.506 RESID 52 (R): C 178.500 178.500 177.899 0.601 RESID 52 (R): CA 60.000 60.000 58.663 1.337 RESID 53 (Q): N 117.700 117.700 119.045 -1.345 RESID 53 (Q): C 175.000 175.000 178.139 -3.139 RESID 53 (Q): CA 60.200 60.200 58.589 1.611 RESID 53 (Q): H 8.110 8.110 8.618 -0.508 RESID 54 (I): N 121.200 121.200 119.921 1.279 RESID 54 (I): HA 3.320 3.320 3.786 -0.466 RESID 54 (I): C 178.700 178.700 177.916 0.784 RESID 54 (I): CA 66.000 66.000 63.901 2.099 RESID 54 (I): CB 37.700 37.700 36.896 0.804 RESID 54 (I): H 7.820 7.820 7.902 -0.082 RESID 55 (R): N 118.900 118.900 118.482 0.418 RESID 55 (R): HA 4.310 4.310 3.635 0.675 RESID 55 (R): C 178.600 178.600 177.871 0.729 RESID 55 (R): CA 59.900 59.900 58.902 0.998 RESID 55 (R): CB 31.500 31.500 29.185 2.315 RESID 55 (R): H 8.250 8.250 7.518 0.732 RESID 56 (Q): N 115.800 115.800 118.115 -2.315 RESID 56 (Q): C 178.100 178.100 176.972 1.128 RESID 56 (Q): CA 58.000 58.000 57.449 0.551 RESID 56 (Q): CB 28.800 28.800 29.153 -0.353 RESID 56 (Q): H 7.920 7.920 7.395 0.525 RESID 57 (A): N 121.600 121.600 120.724 0.876 RESID 57 (A): HA 4.180 4.180 4.174 0.006 RESID 57 (A): C 179.600 179.600 178.560 1.040 RESID 57 (A): CA 54.500 54.500 53.951 0.549 RESID 57 (A): CB 18.900 18.900 19.347 -0.447 RESID 57 (A): H 8.490 8.490 7.749 0.741 RESID 58 (C): N 114.000 114.000 116.683 -2.683 RESID 58 (C): HA 5.130 5.130 4.603 0.527 RESID 58 (C): C 175.000 175.000 174.251 0.749 RESID 58 (C): CA 52.700 52.700 58.872 -6.172 RESID 58 (C): CB 39.800 39.800 25.417 14.383 RESID 58 (C): H 8.370 8.370 8.059 0.311 RESID 59 (A): N 124.900 124.900 128.229 -3.329 RESID 59 (A): HA 4.270 4.270 4.351 -0.081 RESID 59 (A): C 179.200 179.200 178.596 0.604 RESID 59 (A): CA 56.500 56.500 53.260 3.240 RESID 59 (A): CB 18.800 18.800 19.814 -1.014 RESID 59 (A): H 7.200 7.200 8.095 -0.895 RESID 60 (Q): N 115.800 115.800 120.013 -4.213 RESID 60 (Q): HA 4.480 4.480 4.115 0.365 RESID 60 (Q): CA 61.200 61.200 61.108 0.092 RESID 60 (Q): CB 24.700 24.700 26.746 -2.046 RESID 60 (Q): H 9.040 9.040 8.771 0.269 RESID 61 (P): C 179.700 179.700 177.697 2.003 RESID 61 (P): CA 65.600 65.600 65.274 0.326 RESID 61 (P): CB 30.800 30.800 31.035 -0.235 RESID 62 (F): N 120.500 120.500 119.580 0.920 RESID 62 (F): HA 4.280 4.280 4.247 0.033 RESID 62 (F): C 176.400 176.400 176.796 -0.396 RESID 62 (F): CA 62.400 62.400 60.763 1.637 RESID 62 (F): CB 38.600 38.600 39.011 -0.411 RESID 62 (F): H 8.500 8.500 7.952 0.548 RESID 63 (E): N 120.200 120.200 119.811 0.389 RESID 63 (E): HA 4.030 4.030 3.812 0.218 RESID 63 (E): C 179.300 179.300 178.020 1.280 RESID 63 (E): CA 59.200 59.200 58.935 0.265 RESID 63 (E): CB 28.500 28.500 29.837 -1.337 RESID 63 (E): H 8.900 8.900 8.482 0.418 RESID 64 (A): N 120.600 120.600 122.077 -1.477 RESID 64 (A): HA 3.870 3.870 3.915 -0.045 RESID 64 (A): C 180.500 180.500 179.803 0.697 RESID 64 (A): CA 54.700 54.700 54.993 -0.293 RESID 64 (A): CB 18.100 18.100 17.904 0.196 RESID 64 (A): H 8.150 8.150 7.253 0.897 RESID 65 (F): N 120.000 120.000 116.536 3.464 RESID 65 (F): HA 4.320 4.320 4.097 0.223 RESID 65 (F): C 175.400 175.400 177.779 -2.379 RESID 65 (F): CA 59.800 59.800 59.572 0.228 RESID 65 (F): CB 38.000 38.000 37.684 0.316 RESID 65 (F): H 7.810 7.810 6.918 0.892 RESID 66 (E): N 119.400 119.400 119.350 0.050 RESID 66 (E): HA 4.170 4.170 3.907 0.263 RESID 66 (E): C 178.800 178.800 178.815 -0.015 RESID 66 (E): CA 60.200 60.200 58.356 1.844 RESID 66 (E): CB 29.100 29.100 29.055 0.045 RESID 66 (E): H 8.330 8.330 7.535 0.795 RESID 67 (E): N 118.600 118.600 119.086 -0.486 RESID 67 (E): HA 3.970 3.970 4.163 -0.193 RESID 67 (E): C 177.700 177.700 178.410 -0.710 RESID 67 (E): CA 58.800 58.800 58.863 -0.063 RESID 67 (E): CB 28.700 28.700 29.815 -1.115 RESID 67 (E): H 8.240 8.240 7.777 0.463 RESID 68 (C): N 119.100 119.100 119.310 -0.210 RESID 68 (C): HA 4.080 4.080 4.216 -0.136 RESID 68 (C): C 177.900 177.900 177.137 0.763 RESID 68 (C): CA 60.600 60.600 63.567 -2.967 RESID 68 (C): CB 39.000 39.000 26.491 12.509 RESID 68 (C): H 7.580 7.580 7.691 -0.111 RESID 69 (L): N 122.000 122.000 119.029 2.971 RESID 69 (L): HA 3.700 3.700 4.205 -0.505 RESID 69 (L): C 179.300 179.300 178.690 0.610 RESID 69 (L): CA 57.600 57.600 57.097 0.503 RESID 69 (L): CB 41.000 41.000 41.548 -0.548 RESID 69 (L): H 8.090 8.090 7.810 0.280 RESID 70 (R): N 117.400 117.400 118.175 -0.775 RESID 70 (R): HA 4.010 4.010 3.949 0.061 RESID 70 (R): C 178.500 178.500 177.785 0.715 RESID 70 (R): CA 58.700 58.700 58.743 -0.043 RESID 70 (R): CB 30.100 30.100 30.071 0.029 RESID 70 (R): H 7.600 7.600 7.452 0.148 RESID 71 (Q): N 115.800 115.800 114.516 1.284 RESID 71 (Q): HA 4.290 4.290 4.444 -0.154 RESID 71 (Q): C 176.200 176.200 176.692 -0.492 RESID 71 (Q): CA 56.400 56.400 56.371 0.029 RESID 71 (Q): CB 29.200 29.200 30.506 -1.306 RESID 71 (Q): H 7.580 7.580 7.716 -0.136 RESID 72 (N): N 118.600 118.600 120.106 -1.506 RESID 72 (N): HA 4.990 4.990 4.944 0.046 RESID 72 (N): C 174.800 174.800 174.297 0.503 RESID 72 (N): CA 53.000 53.000 52.449 0.551 RESID 72 (N): CB 39.800 39.800 37.739 2.061 RESID 72 (N): H 7.750 7.750 8.341 -0.591 RESID 73 (E): N 120.200 120.200 119.814 0.386 RESID 73 (E): HA 3.960 3.960 3.992 -0.032 RESID 73 (E): C 176.800 176.800 177.435 -0.635 RESID 73 (E): CA 59.200 59.200 59.028 0.172 RESID 73 (E): CB 29.100 29.100 29.383 -0.283 RESID 73 (E): H 7.950 7.950 7.771 0.179 RESID 74 (A): N 119.200 119.200 121.144 -1.944 RESID 74 (A): HA 4.360 4.360 4.502 -0.142 RESID 74 (A): C 175.400 175.400 177.516 -2.116 RESID 74 (A): CA 52.100 52.100 52.827 -0.727 RESID 74 (A): CB 18.200 18.200 18.728 -0.528 RESID 74 (A): H 8.320 8.320 8.308 0.012 RESID 75 (A): N 124.400 124.400 120.860 3.540 RESID 75 (A): HA 4.380 4.380 4.448 -0.068 RESID 75 (A): C 177.200 177.200 178.055 -0.855 RESID 75 (A): CA 51.400 51.400 51.538 -0.138 RESID 75 (A): CB 18.000 18.000 17.879 0.121 RESID 75 (A): H 7.900 7.900 8.005 -0.105 RESID 76 (V): N 118.400 118.400 118.636 -0.236 RESID 76 (V): HA 3.790 3.790 3.944 -0.154 RESID 76 (V): CA 65.100 65.100 65.142 -0.042 RESID 76 (V): CB 31.300 31.300 31.375 -0.075 RESID 76 (V): H 8.100 8.100 7.931 0.169 RESID 77 (G): C 175.900 175.900 175.449 0.451 RESID 77 (G): CA 46.400 46.400 46.911 -0.511 RESID 78 (N): N 119.300 119.300 117.236 2.064 RESID 78 (N): HA 4.600 4.600 4.827 -0.227 RESID 78 (N): C 176.700 176.700 174.300 2.400 RESID 78 (N): CA 54.500 54.500 53.376 1.124 RESID 78 (N): CB 37.300 37.300 39.981 -2.681 RESID 78 (N): H 8.200 8.200 8.106 0.094 RESID 79 (C): N 117.200 117.200 114.153 3.047 RESID 79 (C): HA 5.400 5.400 4.746 0.654 RESID 79 (C): C 175.800 175.800 172.783 3.017 RESID 79 (C): CA 53.500 53.500 56.420 -2.920 RESID 79 (C): CB 39.300 39.300 30.651 8.649 RESID 79 (C): H 8.330 8.330 7.199 1.131 RESID 80 (A): N 125.000 125.000 125.491 -0.491 RESID 80 (A): HA 4.150 4.150 4.562 -0.412 RESID 80 (A): C 179.900 179.900 177.449 2.451 RESID 80 (A): CA 56.200 56.200 50.571 5.629 RESID 80 (A): CB 18.200 18.200 20.126 -1.926 RESID 80 (A): H 7.700 7.700 8.201 -0.501 RESID 81 (E): N 118.900 118.900 127.513 -8.613 RESID 81 (E): HA 3.950 3.950 4.024 -0.074 RESID 81 (E): CA 59.000 59.000 58.883 0.117 RESID 81 (E): CB 28.900 28.900 29.398 -0.498 RESID 81 (E): H 8.920 8.920 8.994 -0.074 RESID 82 (H): C 178.500 178.500 176.970 1.530 RESID 82 (H): CA 56.100 56.100 59.061 -2.961 RESID 83 (M): N 118.800 118.800 118.291 0.509 RESID 83 (M): C 177.200 177.200 178.103 -0.903 RESID 83 (M): CA 58.900 58.900 58.597 0.303 RESID 83 (M): CB 31.300 31.300 32.582 -1.282 RESID 83 (M): H 7.460 7.460 8.334 -0.874 RESID 84 (R): N 119.500 119.500 117.104 2.396 RESID 84 (R): HA 3.910 3.910 3.899 0.011 RESID 84 (R): C 178.600 178.600 178.184 0.416 RESID 84 (R): CA 59.900 59.900 58.410 1.490 RESID 84 (R): CB 29.500 29.500 29.116 0.384 RESID 84 (R): H 8.220 8.220 7.542 0.678 RESID 85 (R): N 117.900 117.900 118.695 -0.795 RESID 85 (R): HA 3.920 3.920 3.807 0.113 RESID 85 (R): C 179.700 179.700 178.286 1.414 RESID 85 (R): CA 59.500 59.500 58.870 0.630 RESID 85 (R): CB 30.000 30.000 29.420 0.580 RESID 85 (R): H 8.100 8.100 7.283 0.817 RESID 86 (F): N 119.700 119.700 118.563 1.137 RESID 86 (F): HA 4.350 4.350 4.482 -0.132 RESID 86 (F): C 175.600 175.600 177.423 -1.823 RESID 86 (F): CA 61.100 61.100 60.258 0.842 RESID 86 (F): CB 37.800 37.800 39.210 -1.410 RESID 86 (F): H 7.930 7.930 7.604 0.326 RESID 87 (L): N 120.400 120.400 120.526 -0.126 RESID 87 (L): HA 3.710 3.710 4.087 -0.377 RESID 87 (L): C 179.200 179.200 178.638 0.562 RESID 87 (L): CA 57.700 57.700 57.938 -0.238 RESID 87 (L): CB 40.300 40.300 42.016 -1.716 RESID 87 (L): H 8.640 8.640 7.677 0.963 RESID 88 (Q): N 118.200 118.200 119.141 -0.941 RESID 88 (Q): HA 4.040 4.040 4.231 -0.191 RESID 88 (Q): C 178.000 178.000 178.333 -0.333 RESID 88 (Q): CA 58.700 58.700 58.751 -0.051 RESID 88 (Q): CB 28.000 28.000 28.987 -0.987 RESID 88 (Q): H 8.380 8.380 8.435 -0.055 RESID 89 (C): N 119.000 119.000 118.054 0.946 RESID 89 (C): HA 4.050 4.050 4.340 -0.290 RESID 89 (C): C 176.600 176.600 177.189 -0.589 RESID 89 (C): CA 60.100 60.100 62.031 -1.931 RESID 89 (C): CB 39.500 39.500 25.748 13.752 RESID 89 (C): H 7.390 7.390 7.801 -0.411 RESID 90 (A): N 122.900 122.900 122.272 0.628 RESID 90 (A): HA 3.910 3.910 4.017 -0.107 RESID 90 (A): C 179.200 179.200 178.739 0.461 RESID 90 (A): CA 54.700 54.700 54.887 -0.187 RESID 90 (A): CB 17.800 17.800 18.314 -0.514 RESID 90 (A): H 8.410 8.410 7.811 0.599 RESID 91 (E): N 115.800 115.800 118.830 -3.030 RESID 91 (E): HA 4.150 4.150 4.059 0.091 RESID 91 (E): C 177.400 177.400 178.560 -1.160 RESID 91 (E): CA 57.900 57.900 58.485 -0.585 RESID 91 (E): CB 29.400 29.400 29.726 -0.326 RESID 91 (E): H 7.880 7.880 7.950 -0.070 RESID 92 (Q): N 115.500 115.500 118.238 -2.738 RESID 92 (Q): HA 4.290 4.290 4.185 0.105 RESID 92 (Q): C 176.600 176.600 176.619 -0.019 RESID 92 (Q): CA 56.300 56.300 57.596 -1.296 RESID 92 (Q): CB 28.900 28.900 29.481 -0.581 RESID 92 (Q): H 7.450 7.450 7.730 -0.280 N HA C CA CB H RESID 13 (G): -2.057 ----- 1.013 0.817 ----- -0.850 RESID 14 (R): 1.604 -0.098 1.425 0.735 0.413 0.056 RESID 15 (E): 1.325 -0.036 -0.042 1.643 -0.998 1.322 RESID 16 (L): -0.766 ----- ----- 2.875 ----- 0.357 RESID 17 (E): ----- -0.443 -2.139 -0.381 -0.811 ----- RESID 18 (Q): -0.293 -0.108 -1.067 0.440 -0.513 0.021 RESID 19 (Y): 0.660 -0.429 -1.108 2.083 0.673 0.315 RESID 20 (G): 0.158 ----- 0.815 1.216 ----- -0.093 RESID 21 (Q): -1.613 -0.204 -0.157 0.372 -1.300 0.632 RESID 22 (C): 5.631 -0.103 -2.009 0.057 13.898 -0.141 RESID 23 (V): -1.866 -0.292 -0.341 1.064 -2.086 0.740 RESID 24 (A): -3.758 0.071 0.434 -0.207 -0.707 -0.071 RESID 25 (A): -4.218 0.086 0.393 -0.631 -0.961 -0.618 RESID 26 (K): 3.797 ----- ----- 5.491 -2.659 0.082 RESID 27 (P): ----- -0.130 -1.518 0.391 -0.483 ----- RESID 28 (E): -3.700 0.155 -2.270 -1.121 1.024 -0.008 RESID 29 (S): -4.759 0.208 0.713 -1.461 1.053 -0.525 RESID 30 (W): 0.845 ----- -0.517 -0.466 0.817 0.049 RESID 31 (Q): 5.884 0.467 -1.429 2.155 -2.007 0.492 RESID 32 (R): -3.303 0.362 0.612 -1.365 1.215 -0.014 RESID 33 (D): -0.899 -0.505 0.452 0.301 -0.808 0.427 RESID 34 (C): -5.952 0.675 0.870 -5.990 14.016 0.235 RESID 35 (H): -0.537 -0.194 0.676 2.273 -0.551 -0.477 RESID 36 (Y): -1.028 -0.025 0.365 -0.032 -2.385 0.240 RESID 37 (L): 3.360 0.009 0.738 -1.368 0.897 -1.335 RESID 38 (K): 6.073 ----- 1.435 0.051 -0.978 -0.208 RESID 39 (M): 0.202 -0.156 0.619 -0.589 -2.348 0.515 RESID 40 (S): -0.781 -0.033 0.983 -0.094 -0.895 -0.020 RESID 41 (I): 2.169 -0.325 0.158 2.117 0.586 -0.686 RESID 42 (A): 0.499 0.208 0.324 -0.322 -0.852 -0.417 RESID 43 (Q): 1.219 -0.167 1.324 0.339 -1.200 0.408 RESID 44 (C): 1.770 -0.148 -1.295 -1.371 12.825 -0.122 RESID 45 (T): -1.650 ----- 0.141 -0.088 0.173 0.976 RESID 46 (S): -3.353 -0.294 1.329 1.476 1.233 0.387 RESID 47 (S): -2.412 0.201 ----- -0.967 1.517 0.463 RESID 52 (R): ----- 0.506 0.601 1.337 ----- ----- RESID 53 (Q): -1.345 ----- -3.139 1.611 ----- -0.508 RESID 54 (I): 1.279 -0.466 0.784 2.099 0.804 -0.082 RESID 55 (R): 0.418 0.675 0.729 0.998 2.315 0.732 RESID 56 (Q): -2.315 ----- 1.128 0.551 -0.353 0.525 RESID 57 (A): 0.876 0.006 1.040 0.549 -0.447 0.741 RESID 58 (C): -2.683 0.527 0.749 -6.172 14.383 0.311 RESID 59 (A): -3.329 -0.081 0.604 3.240 -1.014 -0.895 RESID 60 (Q): -4.213 0.365 ----- 0.092 -2.046 0.269 RESID 61 (P): ----- ----- 2.003 0.326 -0.235 ----- RESID 62 (F): 0.920 0.033 -0.396 1.637 -0.411 0.548 RESID 63 (E): 0.389 0.218 1.280 0.265 -1.337 0.418 RESID 64 (A): -1.477 -0.045 0.697 -0.293 0.196 0.897 RESID 65 (F): 3.464 0.223 -2.379 0.228 0.316 0.892 RESID 66 (E): 0.050 0.263 -0.015 1.844 0.045 0.795 RESID 67 (E): -0.486 -0.193 -0.710 -0.063 -1.115 0.463 RESID 68 (C): -0.210 -0.136 0.763 -2.967 12.509 -0.111 RESID 69 (L): 2.971 -0.505 0.610 0.503 -0.548 0.280 RESID 70 (R): -0.775 0.061 0.715 -0.043 0.029 0.148 RESID 71 (Q): 1.284 -0.154 -0.492 0.029 -1.306 -0.136 RESID 72 (N): -1.506 0.046 0.503 0.551 2.061 -0.591 RESID 73 (E): 0.386 -0.032 -0.635 0.172 -0.283 0.179 RESID 74 (A): -1.944 -0.142 -2.116 -0.727 -0.528 0.012 RESID 75 (A): 3.540 -0.068 -0.855 -0.138 0.121 -0.105 RESID 76 (V): -0.236 -0.154 ----- -0.042 -0.075 0.169 RESID 77 (G): ----- ----- 0.451 -0.511 ----- ----- RESID 78 (N): 2.064 -0.227 2.400 1.124 -2.681 0.094 RESID 79 (C): 3.047 0.654 3.017 -2.920 8.649 1.131 RESID 80 (A): -0.491 -0.412 2.451 5.629 -1.926 -0.501 RESID 81 (E): -8.613 -0.074 ----- 0.117 -0.498 -0.074 RESID 82 (H): ----- ----- 1.530 -2.961 ----- ----- RESID 83 (M): 0.509 ----- -0.903 0.303 -1.282 -0.874 RESID 84 (R): 2.396 0.011 0.416 1.490 0.384 0.678 RESID 85 (R): -0.795 0.113 1.414 0.630 0.580 0.817 RESID 86 (F): 1.137 -0.132 -1.823 0.842 -1.410 0.326 RESID 87 (L): -0.126 -0.377 0.562 -0.238 -1.716 0.963 RESID 88 (Q): -0.941 -0.191 -0.333 -0.051 -0.987 -0.055 RESID 89 (C): 0.946 -0.290 -0.589 -1.931 13.752 -0.411 RESID 90 (A): 0.628 -0.107 0.461 -0.187 -0.514 0.599 RESID 91 (E): -3.030 0.091 -1.160 -0.585 -0.326 -0.070 RESID 92 (Q): -2.738 0.105 -0.019 -1.296 -0.581 -0.280 DATA CS_STAT_INFO N RMS: 2.694 ppm Count: 71 Average Difference: 0.322 +/- 2.694 ppm DATA CS_STAT_INFO HA RMS: 0.278 ppm Count: 65 Average Difference: 0.014 +/- 0.280 ppm DATA CS_STAT_INFO C RMS: 1.211 ppm Count: 71 Average Difference: -0.133 +/- 1.212 ppm DATA CS_STAT_INFO CA RMS: 1.879 ppm Count: 77 Average Difference: -0.125 +/- 1.888 ppm DATA CS_STAT_INFO CB RMS: 4.325 ppm Count: 70 Average Difference: -0.981 +/- 4.243 ppm DATA CS_STAT_INFO HN RMS: 0.544 ppm Count: 71 Average Difference: -0.123 +/- 0.534 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 12 (C): N 117.500 117.500 119.984 -2.484 RESID 12 (C): C 175.500 175.500 175.420 0.080 RESID 12 (C): CA 53.700 53.700 58.750 -5.050 RESID 12 (C): CB 36.700 36.700 28.695 8.005 RESID 12 (C): H 8.280 8.280 8.844 -0.564 RESID 13 (G): N 108.700 108.700 112.202 -3.502 RESID 13 (G): C 176.600 176.600 174.722 1.878 RESID 13 (G): CA 47.900 47.900 44.913 2.987 RESID 13 (G): H 8.080 8.080 8.912 -0.832 RESID 14 (R): N 123.300 123.300 120.463 2.837 RESID 14 (R): HA 3.960 3.960 4.015 -0.055 RESID 14 (R): C 179.300 179.300 177.379 1.921 RESID 14 (R): CA 59.200 59.200 58.256 0.944 RESID 14 (R): CB 29.100 29.100 29.524 -0.424 RESID 14 (R): H 8.630 8.630 8.136 0.494 RESID 15 (E): N 121.900 121.900 117.883 4.017 RESID 15 (E): HA 4.170 4.170 4.355 -0.185 RESID 15 (E): C 177.900 177.900 177.936 -0.036 RESID 15 (E): CA 61.100 61.100 58.234 2.866 RESID 15 (E): CB 28.200 28.200 29.442 -1.242 RESID 15 (E): H 9.670 9.670 8.710 0.960 RESID 16 (L): N 119.400 119.400 122.457 -3.057 RESID 16 (L): CA 59.900 59.900 58.287 1.613 RESID 16 (L): H 8.090 8.090 7.949 0.141 RESID 17 (E): HA 3.680 3.680 4.053 -0.373 RESID 17 (E): C 177.200 177.200 179.174 -1.974 RESID 17 (E): CA 59.300 59.300 59.574 -0.274 RESID 17 (E): CB 29.000 29.000 29.307 -0.307 RESID 18 (Q): N 118.500 118.500 118.683 -0.183 RESID 18 (Q): HA 4.040 4.040 4.080 -0.040 RESID 18 (Q): C 177.200 177.200 178.485 -1.285 RESID 18 (Q): CA 59.000 59.000 58.562 0.438 RESID 18 (Q): CB 28.700 28.700 28.686 0.015 RESID 18 (Q): H 8.560 8.560 7.662 0.898 RESID 19 (Y): N 120.700 120.700 122.167 -1.467 RESID 19 (Y): HA 4.280 4.280 4.304 -0.024 RESID 19 (Y): C 176.600 176.600 178.015 -1.415 RESID 19 (Y): CA 62.100 62.100 61.058 1.042 RESID 19 (Y): CB 38.900 38.900 38.238 0.662 RESID 19 (Y): H 8.120 8.120 8.894 -0.774 RESID 20 (G): N 105.600 105.600 106.250 -0.650 RESID 20 (G): C 176.700 176.700 176.153 0.547 RESID 20 (G): CA 47.100 47.100 47.468 -0.367 RESID 20 (G): H 8.390 8.390 8.368 0.022 RESID 21 (Q): N 120.300 120.300 121.065 -0.765 RESID 21 (Q): HA 4.050 4.050 4.128 -0.078 RESID 21 (Q): C 178.000 178.000 178.458 -0.458 RESID 21 (Q): CA 58.600 58.600 58.771 -0.171 RESID 21 (Q): CB 27.600 27.600 28.578 -0.978 RESID 21 (Q): H 8.130 8.130 7.796 0.334 RESID 22 (C): N 121.500 121.500 118.944 2.556 RESID 22 (C): HA 4.280 4.280 4.425 -0.145 RESID 22 (C): C 175.400 175.400 177.534 -2.134 RESID 22 (C): CA 60.600 60.600 62.974 -2.374 RESID 22 (C): CB 39.900 39.900 26.445 13.455 RESID 22 (C): H 7.610 7.610 8.249 -0.639 RESID 23 (V): N 119.900 119.900 120.074 -0.174 RESID 23 (V): HA 3.790 3.790 4.303 -0.513 RESID 23 (V): C 177.100 177.100 176.957 0.143 RESID 23 (V): CA 65.900 65.900 63.911 1.989 RESID 23 (V): CB 29.300 29.300 31.649 -2.349 RESID 23 (V): H 8.040 8.040 8.067 -0.027 RESID 24 (A): N 117.400 117.400 121.553 -4.153 RESID 24 (A): HA 4.100 4.100 4.132 -0.032 RESID 24 (A): C 178.600 178.600 178.787 -0.187 RESID 24 (A): CA 54.100 54.100 54.439 -0.339 RESID 24 (A): CB 17.900 17.900 18.713 -0.813 RESID 24 (A): H 7.430 7.430 7.848 -0.418 RESID 25 (A): N 116.100 116.100 120.977 -4.877 RESID 25 (A): HA 4.330 4.330 4.204 0.126 RESID 25 (A): C 178.100 178.100 177.959 0.141 RESID 25 (A): CA 52.600 52.600 53.803 -1.203 RESID 25 (A): CB 19.100 19.100 19.537 -0.437 RESID 25 (A): H 7.120 7.120 7.728 -0.608 RESID 26 (K): N 119.200 119.200 114.107 5.093 RESID 26 (K): CA 58.700 58.700 53.979 4.721 RESID 26 (K): CB 32.100 32.100 34.537 -2.437 RESID 26 (K): H 7.560 7.560 7.480 0.080 RESID 27 (P): HA 4.210 4.210 4.339 -0.129 RESID 27 (P): C 177.000 177.000 177.727 -0.727 RESID 27 (P): CA 65.900 65.900 65.556 0.344 RESID 27 (P): CB 31.600 31.600 32.306 -0.706 RESID 28 (E): N 114.600 114.600 118.095 -3.495 RESID 28 (E): HA 4.450 4.450 4.337 0.113 RESID 28 (E): C 176.100 176.100 178.147 -2.047 RESID 28 (E): CA 57.200 57.200 59.063 -1.863 RESID 28 (E): CB 29.600 29.600 29.654 -0.054 RESID 28 (E): H 8.770 8.770 8.621 0.149 RESID 29 (S): N 111.000 111.000 114.985 -3.985 RESID 29 (S): HA 4.510 4.510 4.214 0.296 RESID 29 (S): C 176.600 176.600 176.227 0.373 RESID 29 (S): CA 58.500 58.500 60.136 -1.636 RESID 29 (S): CB 63.800 63.800 62.011 1.790 RESID 29 (S): H 7.750 7.750 8.319 -0.569 RESID 30 (W): N 125.000 125.000 123.902 1.098 RESID 30 (W): C 177.200 177.200 177.406 -0.206 RESID 30 (W): CA 60.000 60.000 61.170 -1.170 RESID 30 (W): CB 29.500 29.500 28.506 0.994 RESID 30 (W): H 7.820 7.820 7.429 0.391 RESID 31 (Q): N 123.600 123.600 117.415 6.185 RESID 31 (Q): HA 4.450 4.450 3.367 1.083 RESID 31 (Q): C 176.800 176.800 177.238 -0.438 RESID 31 (Q): CA 59.900 59.900 56.815 3.085 RESID 31 (Q): CB 26.500 26.500 27.867 -1.367 RESID 31 (Q): H 8.240 8.240 7.262 0.978 RESID 32 (R): N 115.900 115.900 116.130 -0.230 RESID 32 (R): HA 4.280 4.280 4.099 0.181 RESID 32 (R): C 178.900 178.900 177.547 1.353 RESID 32 (R): CA 57.400 57.400 57.992 -0.592 RESID 32 (R): CB 31.300 31.300 30.213 1.087 RESID 32 (R): H 7.450 7.450 7.280 0.170 RESID 33 (D): N 117.700 117.700 118.701 -1.001 RESID 33 (D): HA 4.140 4.140 4.698 -0.558 RESID 33 (D): C 177.600 177.600 176.520 1.080 RESID 33 (D): CA 57.200 57.200 55.974 1.226 RESID 33 (D): CB 40.900 40.900 42.677 -1.777 RESID 33 (D): H 8.760 8.760 7.907 0.853 RESID 34 (C): N 113.300 113.300 117.950 -4.650 RESID 34 (C): HA 5.400 5.400 4.891 0.509 RESID 34 (C): C 175.800 175.800 174.588 1.212 RESID 34 (C): CA 53.100 53.100 56.557 -3.457 RESID 34 (C): CB 39.500 39.500 26.671 12.829 RESID 34 (C): H 8.260 8.260 7.544 0.716 RESID 35 (H): N 124.200 124.200 123.580 0.620 RESID 35 (H): HA 4.350 4.350 4.264 0.086 RESID 35 (H): C 177.400 177.400 175.975 1.425 RESID 35 (H): CA 61.000 61.000 59.057 1.943 RESID 35 (H): CB 30.600 30.600 30.643 -0.043 RESID 35 (H): H 7.520 7.520 8.492 -0.972 RESID 36 (Y): N 117.100 117.100 119.205 -2.105 RESID 36 (Y): HA 4.300 4.300 4.397 -0.097 RESID 36 (Y): C 177.700 177.700 178.009 -0.309 RESID 36 (Y): CA 60.600 60.600 60.971 -0.371 RESID 36 (Y): CB 36.200 36.200 37.348 -1.148 RESID 36 (Y): H 8.930 8.930 7.949 0.981 RESID 37 (L): N 122.000 122.000 118.789 3.211 RESID 37 (L): HA 4.170 4.170 4.079 0.091 RESID 37 (L): C 179.400 179.400 178.652 0.748 RESID 37 (L): CA 56.500 56.500 57.725 -1.225 RESID 37 (L): CB 42.400 42.400 41.101 1.299 RESID 37 (L): H 6.940 6.940 8.440 -1.500 RESID 38 (K): N 125.300 125.300 119.054 6.246 RESID 38 (K): C 179.600 179.600 178.852 0.748 RESID 38 (K): CA 59.600 59.600 58.800 0.800 RESID 38 (K): CB 31.000 31.000 32.421 -1.421 RESID 38 (K): H 7.880 7.880 7.383 0.497 RESID 39 (M): N 117.600 117.600 118.971 -1.371 RESID 39 (M): HA 4.120 4.120 4.292 -0.172 RESID 39 (M): C 178.900 178.900 177.991 0.909 RESID 39 (M): CA 57.200 57.200 57.604 -0.404 RESID 39 (M): CB 30.000 30.000 32.742 -2.742 RESID 39 (M): H 8.090 8.090 7.633 0.457 RESID 40 (S): N 115.900 115.900 116.786 -0.886 RESID 40 (S): HA 4.290 4.290 4.297 -0.007 RESID 40 (S): C 177.400 177.400 176.470 0.930 RESID 40 (S): CA 61.700 61.700 61.765 -0.065 RESID 40 (S): CB 62.500 62.500 63.037 -0.537 RESID 40 (S): H 7.600 7.600 8.315 -0.715 RESID 41 (I): N 121.900 121.900 118.651 3.249 RESID 41 (I): HA 3.540 3.540 3.908 -0.368 RESID 41 (I): C 177.500 177.500 177.416 0.084 RESID 41 (I): CA 66.100 66.100 64.283 1.817 RESID 41 (I): CB 37.900 37.900 37.217 0.683 RESID 41 (I): H 7.540 7.540 7.356 0.184 RESID 42 (A): N 122.600 122.600 122.889 -0.289 RESID 42 (A): HA 4.180 4.180 3.913 0.267 RESID 42 (A): C 180.200 180.200 179.896 0.304 RESID 42 (A): CA 54.800 54.800 55.225 -0.425 RESID 42 (A): CB 17.300 17.300 18.227 -0.927 RESID 42 (A): H 7.420 7.420 7.756 -0.336 RESID 43 (Q): N 118.400 118.400 116.309 2.091 RESID 43 (Q): HA 3.970 3.970 4.047 -0.077 RESID 43 (Q): C 178.500 178.500 176.791 1.709 RESID 43 (Q): CA 58.700 58.700 57.998 0.702 RESID 43 (Q): CB 27.800 27.800 28.786 -0.986 RESID 43 (Q): H 8.290 8.290 7.917 0.373 RESID 44 (C): N 119.500 119.500 118.117 1.383 RESID 44 (C): HA 4.090 4.090 4.262 -0.172 RESID 44 (C): C 176.500 176.500 177.311 -0.811 RESID 44 (C): CA 60.300 60.300 61.144 -0.844 RESID 44 (C): CB 39.900 39.900 27.260 12.640 RESID 44 (C): H 7.590 7.590 7.709 -0.119 RESID 45 (T): N 113.000 113.000 114.556 -1.556 RESID 45 (T): C 175.900 175.900 176.225 -0.325 RESID 45 (T): CA 65.400 65.400 65.109 0.292 RESID 45 (T): CB 68.800 68.800 68.615 0.185 RESID 45 (T): H 8.810 8.810 8.294 0.516 RESID 46 (S): N 113.200 113.200 115.636 -2.436 RESID 46 (S): HA 4.380 4.380 4.497 -0.117 RESID 46 (S): C 175.600 175.600 174.988 0.612 RESID 46 (S): CA 60.000 60.000 57.585 2.415 RESID 46 (S): CB 63.900 63.900 62.066 1.834 RESID 46 (S): H 7.890 7.890 7.683 0.207 RESID 47 (S): N 114.100 114.100 116.371 -2.271 RESID 47 (S): HA 4.390 4.390 4.316 0.074 RESID 47 (S): CA 59.100 59.100 60.660 -1.560 RESID 47 (S): CB 64.800 64.800 63.797 1.003 RESID 47 (S): H 7.770 7.770 7.734 0.036 RESID 52 (R): HA 4.590 4.590 4.172 0.418 RESID 52 (R): C 178.500 178.500 177.723 0.777 RESID 52 (R): CA 60.000 60.000 58.081 1.919 RESID 53 (Q): N 117.700 117.700 120.724 -3.024 RESID 53 (Q): C 175.000 175.000 178.241 -3.241 RESID 53 (Q): CA 60.200 60.200 59.142 1.058 RESID 53 (Q): H 8.110 8.110 8.661 -0.551 RESID 54 (I): N 121.200 121.200 114.138 7.062 RESID 54 (I): HA 3.320 3.320 3.853 -0.533 RESID 54 (I): C 178.700 178.700 177.376 1.324 RESID 54 (I): CA 66.000 66.000 63.930 2.070 RESID 54 (I): CB 37.700 37.700 36.919 0.781 RESID 54 (I): H 7.820 7.820 7.856 -0.036 RESID 55 (R): N 118.900 118.900 120.378 -1.478 RESID 55 (R): HA 4.310 4.310 3.941 0.369 RESID 55 (R): C 178.600 178.600 177.585 1.015 RESID 55 (R): CA 59.900 59.900 59.026 0.874 RESID 55 (R): CB 31.500 31.500 29.959 1.541 RESID 55 (R): H 8.250 8.250 7.613 0.637 RESID 56 (Q): N 115.800 115.800 116.460 -0.660 RESID 56 (Q): C 178.100 178.100 176.888 1.212 RESID 56 (Q): CA 58.000 58.000 57.473 0.527 RESID 56 (Q): CB 28.800 28.800 28.944 -0.144 RESID 56 (Q): H 7.920 7.920 8.080 -0.160 RESID 57 (A): N 121.600 121.600 122.022 -0.422 RESID 57 (A): HA 4.180 4.180 3.985 0.195 RESID 57 (A): C 179.600 179.600 177.672 1.928 RESID 57 (A): CA 54.500 54.500 54.018 0.482 RESID 57 (A): CB 18.900 18.900 19.435 -0.535 RESID 57 (A): H 8.490 8.490 7.540 0.950 RESID 58 (C): N 114.000 114.000 113.823 0.177 RESID 58 (C): HA 5.130 5.130 4.095 1.035 RESID 58 (C): C 175.000 175.000 175.118 -0.118 RESID 58 (C): CA 52.700 52.700 59.618 -6.918 RESID 58 (C): CB 39.800 39.800 26.566 13.234 RESID 58 (C): H 8.370 8.370 7.682 0.688 RESID 59 (A): N 124.900 124.900 120.525 4.375 RESID 59 (A): HA 4.270 4.270 4.499 -0.229 RESID 59 (A): C 179.200 179.200 178.025 1.175 RESID 59 (A): CA 56.500 56.500 53.042 3.458 RESID 59 (A): CB 18.800 18.800 18.854 -0.054 RESID 59 (A): H 7.200 7.200 8.428 -1.228 RESID 60 (Q): N 115.800 115.800 119.839 -4.039 RESID 60 (Q): HA 4.480 4.480 4.097 0.383 RESID 60 (Q): CA 61.200 61.200 60.595 0.605 RESID 60 (Q): CB 24.700 24.700 26.282 -1.581 RESID 60 (Q): H 9.040 9.040 8.710 0.330 RESID 61 (P): C 179.700 179.700 177.440 2.260 RESID 61 (P): CA 65.600 65.600 65.424 0.176 RESID 61 (P): CB 30.800 30.800 31.081 -0.281 RESID 62 (F): N 120.500 120.500 118.916 1.584 RESID 62 (F): HA 4.280 4.280 4.325 -0.045 RESID 62 (F): C 176.400 176.400 176.631 -0.231 RESID 62 (F): CA 62.400 62.400 58.771 3.629 RESID 62 (F): CB 38.600 38.600 38.816 -0.215 RESID 62 (F): H 8.500 8.500 7.974 0.526 RESID 63 (E): N 120.200 120.200 120.298 -0.098 RESID 63 (E): HA 4.030 4.030 3.642 0.388 RESID 63 (E): C 179.300 179.300 178.198 1.102 RESID 63 (E): CA 59.200 59.200 58.957 0.243 RESID 63 (E): CB 28.500 28.500 29.581 -1.081 RESID 63 (E): H 8.900 8.900 8.179 0.721 RESID 64 (A): N 120.600 120.600 122.411 -1.811 RESID 64 (A): HA 3.870 3.870 3.906 -0.036 RESID 64 (A): C 180.500 180.500 179.783 0.717 RESID 64 (A): CA 54.700 54.700 54.936 -0.236 RESID 64 (A): CB 18.100 18.100 18.162 -0.062 RESID 64 (A): H 8.150 8.150 7.206 0.944 RESID 65 (F): N 120.000 120.000 116.149 3.851 RESID 65 (F): HA 4.320 4.320 4.180 0.140 RESID 65 (F): C 175.400 175.400 177.726 -2.326 RESID 65 (F): CA 59.800 59.800 59.145 0.655 RESID 65 (F): CB 38.000 38.000 37.859 0.141 RESID 65 (F): H 7.810 7.810 7.113 0.697 RESID 66 (E): N 119.400 119.400 119.628 -0.228 RESID 66 (E): HA 4.170 4.170 3.918 0.252 RESID 66 (E): C 178.800 178.800 178.876 -0.076 RESID 66 (E): CA 60.200 60.200 59.401 0.799 RESID 66 (E): CB 29.100 29.100 29.116 -0.016 RESID 66 (E): H 8.330 8.330 7.612 0.718 RESID 67 (E): N 118.600 118.600 119.021 -0.421 RESID 67 (E): HA 3.970 3.970 4.134 -0.164 RESID 67 (E): C 177.700 177.700 178.353 -0.653 RESID 67 (E): CA 58.800 58.800 59.100 -0.300 RESID 67 (E): CB 28.700 28.700 29.705 -1.005 RESID 67 (E): H 8.240 8.240 7.689 0.551 RESID 68 (C): N 119.100 119.100 118.158 0.942 RESID 68 (C): HA 4.080 4.080 4.205 -0.125 RESID 68 (C): C 177.900 177.900 177.378 0.522 RESID 68 (C): CA 60.600 60.600 62.864 -2.264 RESID 68 (C): CB 39.000 39.000 26.542 12.458 RESID 68 (C): H 7.580 7.580 7.540 0.040 RESID 69 (L): N 122.000 122.000 118.184 3.816 RESID 69 (L): HA 3.700 3.700 4.277 -0.577 RESID 69 (L): C 179.300 179.300 178.823 0.477 RESID 69 (L): CA 57.600 57.600 57.154 0.446 RESID 69 (L): CB 41.000 41.000 41.472 -0.472 RESID 69 (L): H 8.090 8.090 7.701 0.389 RESID 70 (R): N 117.400 117.400 119.194 -1.794 RESID 70 (R): HA 4.010 4.010 3.938 0.072 RESID 70 (R): C 178.500 178.500 178.022 0.478 RESID 70 (R): CA 58.700 58.700 58.912 -0.212 RESID 70 (R): CB 30.100 30.100 30.059 0.041 RESID 70 (R): H 7.600 7.600 7.482 0.118 RESID 71 (Q): N 115.800 115.800 114.121 1.679 RESID 71 (Q): HA 4.290 4.290 4.482 -0.192 RESID 71 (Q): C 176.200 176.200 175.714 0.486 RESID 71 (Q): CA 56.400 56.400 56.075 0.325 RESID 71 (Q): CB 29.200 29.200 30.837 -1.637 RESID 71 (Q): H 7.580 7.580 7.606 -0.026 RESID 72 (N): N 118.600 118.600 117.460 1.140 RESID 72 (N): HA 4.990 4.990 5.029 -0.039 RESID 72 (N): C 174.800 174.800 175.376 -0.576 RESID 72 (N): CA 53.000 53.000 52.844 0.155 RESID 72 (N): CB 39.800 39.800 39.253 0.547 RESID 72 (N): H 7.750 7.750 7.926 -0.176 RESID 73 (E): N 120.200 120.200 121.926 -1.726 RESID 73 (E): HA 3.960 3.960 3.986 -0.026 RESID 73 (E): C 176.800 176.800 177.037 -0.237 RESID 73 (E): CA 59.200 59.200 59.381 -0.181 RESID 73 (E): CB 29.100 29.100 29.199 -0.099 RESID 73 (E): H 7.950 7.950 8.157 -0.207 RESID 74 (A): N 119.200 119.200 120.317 -1.117 RESID 74 (A): HA 4.360 4.360 4.432 -0.072 RESID 74 (A): C 175.400 175.400 177.242 -1.842 RESID 74 (A): CA 52.100 52.100 51.888 0.212 RESID 74 (A): CB 18.200 18.200 18.087 0.113 RESID 74 (A): H 8.320 8.320 8.102 0.218 RESID 75 (A): N 124.400 124.400 122.003 2.397 RESID 75 (A): HA 4.380 4.380 4.699 -0.319 RESID 75 (A): C 177.200 177.200 178.196 -0.996 RESID 75 (A): CA 51.400 51.400 51.354 0.046 RESID 75 (A): CB 18.000 18.000 19.257 -1.257 RESID 75 (A): H 7.900 7.900 7.445 0.455 RESID 76 (V): N 118.400 118.400 116.144 2.256 RESID 76 (V): HA 3.790 3.790 4.096 -0.306 RESID 76 (V): CA 65.100 65.100 62.981 2.119 RESID 76 (V): CB 31.300 31.300 31.491 -0.191 RESID 76 (V): H 8.100 8.100 7.639 0.461 RESID 77 (G): C 175.900 175.900 175.104 0.796 RESID 77 (G): CA 46.400 46.400 46.682 -0.282 RESID 78 (N): N 119.300 119.300 117.734 1.566 RESID 78 (N): HA 4.600 4.600 4.947 -0.347 RESID 78 (N): C 176.700 176.700 174.233 2.467 RESID 78 (N): CA 54.500 54.500 55.005 -0.505 RESID 78 (N): CB 37.300 37.300 41.252 -3.952 RESID 78 (N): H 8.200 8.200 7.660 0.540 RESID 79 (C): N 117.200 117.200 112.602 4.598 RESID 79 (C): HA 5.400 5.400 4.898 0.502 RESID 79 (C): C 175.800 175.800 172.579 3.221 RESID 79 (C): CA 53.500 53.500 56.081 -2.581 RESID 79 (C): CB 39.300 39.300 30.327 8.973 RESID 79 (C): H 8.330 8.330 7.591 0.739 RESID 80 (A): N 125.000 125.000 123.971 1.029 RESID 80 (A): HA 4.150 4.150 4.660 -0.510 RESID 80 (A): C 179.900 179.900 177.198 2.702 RESID 80 (A): CA 56.200 56.200 51.017 5.183 RESID 80 (A): CB 18.200 18.200 20.725 -2.525 RESID 80 (A): H 7.700 7.700 8.062 -0.362 RESID 81 (E): N 118.900 118.900 120.994 -2.094 RESID 81 (E): HA 3.950 3.950 4.095 -0.145 RESID 81 (E): CA 59.000 59.000 59.414 -0.414 RESID 81 (E): CB 28.900 28.900 29.885 -0.985 RESID 81 (E): H 8.920 8.920 8.777 0.143 RESID 82 (H): C 178.500 178.500 177.347 1.153 RESID 82 (H): CA 56.100 56.100 59.257 -3.157 RESID 83 (M): N 118.800 118.800 117.385 1.415 RESID 83 (M): C 177.200 177.200 178.296 -1.096 RESID 83 (M): CA 58.900 58.900 59.287 -0.387 RESID 83 (M): CB 31.300 31.300 32.340 -1.040 RESID 83 (M): H 7.460 7.460 8.506 -1.046 RESID 84 (R): N 119.500 119.500 117.799 1.701 RESID 84 (R): HA 3.910 3.910 3.857 0.053 RESID 84 (R): C 178.600 178.600 178.301 0.299 RESID 84 (R): CA 59.900 59.900 58.065 1.835 RESID 84 (R): CB 29.500 29.500 28.842 0.658 RESID 84 (R): H 8.220 8.220 7.414 0.806 RESID 85 (R): N 117.900 117.900 119.448 -1.548 RESID 85 (R): HA 3.920 3.920 4.364 -0.444 RESID 85 (R): C 179.700 179.700 178.964 0.736 RESID 85 (R): CA 59.500 59.500 59.991 -0.491 RESID 85 (R): CB 30.000 30.000 30.040 -0.040 RESID 85 (R): H 8.100 8.100 8.399 -0.299 RESID 86 (F): N 119.700 119.700 119.171 0.529 RESID 86 (F): HA 4.350 4.350 4.266 0.084 RESID 86 (F): C 175.600 175.600 176.756 -1.156 RESID 86 (F): CA 61.100 61.100 59.096 2.004 RESID 86 (F): CB 37.800 37.800 39.028 -1.228 RESID 86 (F): H 7.930 7.930 8.171 -0.241 RESID 87 (L): N 120.400 120.400 119.470 0.930 RESID 87 (L): HA 3.710 3.710 3.977 -0.267 RESID 87 (L): C 179.200 179.200 178.408 0.792 RESID 87 (L): CA 57.700 57.700 57.307 0.393 RESID 87 (L): CB 40.300 40.300 42.218 -1.918 RESID 87 (L): H 8.640 8.640 7.011 1.629 RESID 88 (Q): N 118.200 118.200 119.133 -0.933 RESID 88 (Q): HA 4.040 4.040 4.160 -0.120 RESID 88 (Q): C 178.000 178.000 178.449 -0.449 RESID 88 (Q): CA 58.700 58.700 59.095 -0.395 RESID 88 (Q): CB 28.000 28.000 28.740 -0.740 RESID 88 (Q): H 8.380 8.380 8.855 -0.475 RESID 89 (C): N 119.000 119.000 117.359 1.641 RESID 89 (C): HA 4.050 4.050 4.347 -0.297 RESID 89 (C): C 176.600 176.600 176.648 -0.048 RESID 89 (C): CA 60.100 60.100 61.941 -1.841 RESID 89 (C): CB 39.500 39.500 26.127 13.373 RESID 89 (C): H 7.390 7.390 7.821 -0.431 RESID 90 (A): N 122.900 122.900 120.708 2.192 RESID 90 (A): HA 3.910 3.910 4.053 -0.143 RESID 90 (A): C 179.200 179.200 179.740 -0.540 RESID 90 (A): CA 54.700 54.700 54.535 0.165 RESID 90 (A): CB 17.800 17.800 18.040 -0.240 RESID 90 (A): H 8.410 8.410 7.487 0.923 RESID 91 (E): N 115.800 115.800 118.831 -3.031 RESID 91 (E): HA 4.150 4.150 4.190 -0.040 RESID 91 (E): C 177.400 177.400 178.046 -0.646 RESID 91 (E): CA 57.900 57.900 58.142 -0.242 RESID 91 (E): CB 29.400 29.400 30.300 -0.900 RESID 91 (E): H 7.880 7.880 7.610 0.270 RESID 92 (Q): N 115.500 115.500 117.894 -2.394 RESID 92 (Q): HA 4.290 4.290 4.462 -0.172 RESID 92 (Q): C 176.600 176.600 175.734 0.866 RESID 92 (Q): CA 56.300 56.300 54.734 1.566 RESID 92 (Q): CB 28.900 28.900 29.148 -0.248 RESID 92 (Q): H 7.450 7.450 8.012 -0.562 N HA C CA CB H RESID 13 (G): -3.502 ----- 1.878 2.987 ----- -0.832 RESID 14 (R): 2.837 -0.055 1.921 0.944 -0.424 0.494 RESID 15 (E): 4.017 -0.185 -0.036 2.866 -1.242 0.960 RESID 16 (L): -3.057 ----- ----- 1.613 ----- 0.141 RESID 17 (E): ----- -0.373 -1.974 -0.274 -0.307 ----- RESID 18 (Q): -0.183 -0.040 -1.285 0.438 0.015 0.898 RESID 19 (Y): -1.467 -0.024 -1.415 1.042 0.662 -0.774 RESID 20 (G): -0.650 ----- 0.547 -0.367 ----- 0.022 RESID 21 (Q): -0.765 -0.078 -0.458 -0.171 -0.978 0.334 RESID 22 (C): 2.556 -0.145 -2.134 -2.374 13.455 -0.639 RESID 23 (V): -0.174 -0.513 0.143 1.989 -2.349 -0.027 RESID 24 (A): -4.153 -0.032 -0.187 -0.339 -0.813 -0.418 RESID 25 (A): -4.877 0.126 0.141 -1.203 -0.437 -0.608 RESID 26 (K): 5.093 ----- ----- 4.721 -2.437 0.080 RESID 27 (P): ----- -0.129 -0.727 0.344 -0.706 ----- RESID 28 (E): -3.495 0.113 -2.047 -1.863 -0.054 0.149 RESID 29 (S): -3.985 0.296 0.373 -1.636 1.790 -0.569 RESID 30 (W): 1.098 ----- -0.206 -1.170 0.994 0.391 RESID 31 (Q): 6.185 1.083 -0.438 3.085 -1.367 0.978 RESID 32 (R): -0.230 0.181 1.353 -0.592 1.087 0.170 RESID 33 (D): -1.001 -0.558 1.080 1.226 -1.777 0.853 RESID 34 (C): -4.650 0.509 1.212 -3.457 12.829 0.716 RESID 35 (H): 0.620 0.086 1.425 1.943 -0.043 -0.972 RESID 36 (Y): -2.105 -0.097 -0.309 -0.371 -1.148 0.981 RESID 37 (L): 3.211 0.091 0.748 -1.225 1.299 -1.500 RESID 38 (K): 6.246 ----- 0.748 0.800 -1.421 0.497 RESID 39 (M): -1.371 -0.172 0.909 -0.404 -2.742 0.457 RESID 40 (S): -0.886 -0.007 0.930 -0.065 -0.537 -0.715 RESID 41 (I): 3.249 -0.368 0.084 1.817 0.683 0.184 RESID 42 (A): -0.289 0.267 0.304 -0.425 -0.927 -0.336 RESID 43 (Q): 2.091 -0.077 1.709 0.702 -0.986 0.373 RESID 44 (C): 1.383 -0.172 -0.811 -0.844 12.640 -0.119 RESID 45 (T): -1.556 ----- -0.325 0.292 0.185 0.516 RESID 46 (S): -2.436 -0.117 0.612 2.415 1.834 0.207 RESID 47 (S): -2.271 0.074 ----- -1.560 1.003 0.036 RESID 52 (R): ----- 0.418 0.777 1.919 ----- ----- RESID 53 (Q): -3.024 ----- -3.241 1.058 ----- -0.551 RESID 54 (I): 7.062 -0.533 1.324 2.070 0.781 -0.036 RESID 55 (R): -1.478 0.369 1.015 0.874 1.541 0.637 RESID 56 (Q): -0.660 ----- 1.212 0.527 -0.144 -0.160 RESID 57 (A): -0.422 0.195 1.928 0.482 -0.535 0.950 RESID 58 (C): 0.177 1.035 -0.118 -6.918 13.234 0.688 RESID 59 (A): 4.375 -0.229 1.175 3.458 -0.054 -1.228 RESID 60 (Q): -4.039 0.383 ----- 0.605 -1.581 0.330 RESID 61 (P): ----- ----- 2.260 0.176 -0.281 ----- RESID 62 (F): 1.584 -0.045 -0.231 3.629 -0.215 0.526 RESID 63 (E): -0.098 0.388 1.102 0.243 -1.081 0.721 RESID 64 (A): -1.811 -0.036 0.717 -0.236 -0.062 0.944 RESID 65 (F): 3.851 0.140 -2.326 0.655 0.141 0.697 RESID 66 (E): -0.228 0.252 -0.076 0.799 -0.016 0.718 RESID 67 (E): -0.421 -0.164 -0.653 -0.300 -1.005 0.551 RESID 68 (C): 0.942 -0.125 0.522 -2.264 12.458 0.040 RESID 69 (L): 3.816 -0.577 0.477 0.446 -0.472 0.389 RESID 70 (R): -1.794 0.072 0.478 -0.212 0.041 0.118 RESID 71 (Q): 1.679 -0.192 0.486 0.325 -1.637 -0.026 RESID 72 (N): 1.140 -0.039 -0.576 0.155 0.547 -0.176 RESID 73 (E): -1.726 -0.026 -0.237 -0.181 -0.099 -0.207 RESID 74 (A): -1.117 -0.072 -1.842 0.212 0.113 0.218 RESID 75 (A): 2.397 -0.319 -0.996 0.046 -1.257 0.455 RESID 76 (V): 2.256 -0.306 ----- 2.119 -0.191 0.461 RESID 77 (G): ----- ----- 0.796 -0.282 ----- ----- RESID 78 (N): 1.566 -0.347 2.467 -0.505 -3.952 0.540 RESID 79 (C): 4.598 0.502 3.221 -2.581 8.973 0.739 RESID 80 (A): 1.029 -0.510 2.702 5.183 -2.525 -0.362 RESID 81 (E): -2.094 -0.145 ----- -0.414 -0.985 0.143 RESID 82 (H): ----- ----- 1.153 -3.157 ----- ----- RESID 83 (M): 1.415 ----- -1.096 -0.387 -1.040 -1.046 RESID 84 (R): 1.701 0.053 0.299 1.835 0.658 0.806 RESID 85 (R): -1.548 -0.444 0.736 -0.491 -0.040 -0.299 RESID 86 (F): 0.529 0.084 -1.156 2.004 -1.228 -0.241 RESID 87 (L): 0.930 -0.267 0.792 0.393 -1.918 1.629 RESID 88 (Q): -0.933 -0.120 -0.449 -0.395 -0.740 -0.475 RESID 89 (C): 1.641 -0.297 -0.048 -1.841 13.373 -0.431 RESID 90 (A): 2.192 -0.143 -0.540 0.165 -0.240 0.923 RESID 91 (E): -3.031 -0.040 -0.646 -0.242 -0.900 0.270 RESID 92 (Q): -2.394 -0.172 0.866 1.566 -0.248 -0.562 DATA CS_STAT_INFO N RMS: 2.714 ppm Count: 71 Average Difference: -0.156 +/- 2.729 ppm DATA CS_STAT_INFO HA RMS: 0.327 ppm Count: 65 Average Difference: 0.038 +/- 0.328 ppm DATA CS_STAT_INFO C RMS: 1.237 ppm Count: 71 Average Difference: -0.227 +/- 1.225 ppm DATA CS_STAT_INFO CA RMS: 1.922 ppm Count: 77 Average Difference: -0.213 +/- 1.923 ppm DATA CS_STAT_INFO CB RMS: 4.224 ppm Count: 70 Average Difference: -0.931 +/- 4.150 ppm DATA CS_STAT_INFO HN RMS: 0.625 ppm Count: 71 Average Difference: -0.128 +/- 0.616 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 12 (C): N 117.500 117.500 125.707 -8.207 RESID 12 (C): C 175.500 175.500 174.394 1.106 RESID 12 (C): CA 53.700 53.700 58.688 -4.988 RESID 12 (C): CB 36.700 36.700 30.314 6.386 RESID 12 (C): H 8.280 8.280 8.456 -0.176 RESID 13 (G): N 108.700 108.700 112.371 -3.671 RESID 13 (G): C 176.600 176.600 175.302 1.298 RESID 13 (G): CA 47.900 47.900 47.097 0.803 RESID 13 (G): H 8.080 8.080 8.820 -0.740 RESID 14 (R): N 123.300 123.300 119.436 3.864 RESID 14 (R): HA 3.960 3.960 4.127 -0.167 RESID 14 (R): C 179.300 179.300 177.816 1.484 RESID 14 (R): CA 59.200 59.200 58.162 1.038 RESID 14 (R): CB 29.100 29.100 29.469 -0.369 RESID 14 (R): H 8.630 8.630 8.404 0.226 RESID 15 (E): N 121.900 121.900 121.172 0.728 RESID 15 (E): HA 4.170 4.170 4.343 -0.173 RESID 15 (E): C 177.900 177.900 178.468 -0.568 RESID 15 (E): CA 61.100 61.100 59.111 1.988 RESID 15 (E): CB 28.200 28.200 30.204 -2.005 RESID 15 (E): H 9.670 9.670 7.522 2.148 RESID 16 (L): N 119.400 119.400 120.318 -0.918 RESID 16 (L): CA 59.900 59.900 57.628 2.272 RESID 16 (L): H 8.090 8.090 7.662 0.428 RESID 17 (E): HA 3.680 3.680 4.115 -0.435 RESID 17 (E): C 177.200 177.200 178.856 -1.656 RESID 17 (E): CA 59.300 59.300 59.227 0.073 RESID 17 (E): CB 29.000 29.000 30.071 -1.071 RESID 18 (Q): N 118.500 118.500 118.719 -0.219 RESID 18 (Q): HA 4.040 4.040 4.093 -0.053 RESID 18 (Q): C 177.200 177.200 178.518 -1.318 RESID 18 (Q): CA 59.000 59.000 58.687 0.313 RESID 18 (Q): CB 28.700 28.700 28.704 -0.004 RESID 18 (Q): H 8.560 8.560 7.861 0.699 RESID 19 (Y): N 120.700 120.700 122.039 -1.339 RESID 19 (Y): HA 4.280 4.280 4.646 -0.366 RESID 19 (Y): C 176.600 176.600 177.464 -0.864 RESID 19 (Y): CA 62.100 62.100 60.630 1.470 RESID 19 (Y): CB 38.900 38.900 38.566 0.334 RESID 19 (Y): H 8.120 8.120 8.858 -0.738 RESID 20 (G): N 105.600 105.600 107.716 -2.116 RESID 20 (G): C 176.700 176.700 175.913 0.787 RESID 20 (G): CA 47.100 47.100 46.932 0.168 RESID 20 (G): H 8.390 8.390 7.529 0.861 RESID 21 (Q): N 120.300 120.300 120.224 0.076 RESID 21 (Q): HA 4.050 4.050 4.127 -0.077 RESID 21 (Q): C 178.000 178.000 178.497 -0.497 RESID 21 (Q): CA 58.600 58.600 58.471 0.129 RESID 21 (Q): CB 27.600 27.600 28.791 -1.190 RESID 21 (Q): H 8.130 8.130 7.793 0.337 RESID 22 (C): N 121.500 121.500 118.648 2.852 RESID 22 (C): HA 4.280 4.280 4.232 0.048 RESID 22 (C): C 175.400 175.400 176.601 -1.201 RESID 22 (C): CA 60.600 60.600 62.864 -2.264 RESID 22 (C): CB 39.900 39.900 26.701 13.199 RESID 22 (C): H 7.610 7.610 7.652 -0.042 RESID 23 (V): N 119.900 119.900 119.985 -0.085 RESID 23 (V): HA 3.790 3.790 4.064 -0.274 RESID 23 (V): C 177.100 177.100 176.867 0.233 RESID 23 (V): CA 65.900 65.900 65.077 0.823 RESID 23 (V): CB 29.300 29.300 31.857 -2.557 RESID 23 (V): H 8.040 8.040 8.003 0.037 RESID 24 (A): N 117.400 117.400 121.443 -4.043 RESID 24 (A): HA 4.100 4.100 4.114 -0.014 RESID 24 (A): C 178.600 178.600 178.666 -0.066 RESID 24 (A): CA 54.100 54.100 54.485 -0.385 RESID 24 (A): CB 17.900 17.900 18.700 -0.800 RESID 24 (A): H 7.430 7.430 7.758 -0.328 RESID 25 (A): N 116.100 116.100 120.664 -4.564 RESID 25 (A): HA 4.330 4.330 4.170 0.160 RESID 25 (A): C 178.100 178.100 178.129 -0.029 RESID 25 (A): CA 52.600 52.600 53.803 -1.203 RESID 25 (A): CB 19.100 19.100 19.593 -0.493 RESID 25 (A): H 7.120 7.120 7.550 -0.430 RESID 26 (K): N 119.200 119.200 113.945 5.255 RESID 26 (K): CA 58.700 58.700 53.497 5.203 RESID 26 (K): CB 32.100 32.100 34.811 -2.711 RESID 26 (K): H 7.560 7.560 7.558 0.002 RESID 27 (P): HA 4.210 4.210 4.361 -0.151 RESID 27 (P): C 177.000 177.000 178.359 -1.359 RESID 27 (P): CA 65.900 65.900 65.445 0.455 RESID 27 (P): CB 31.600 31.600 32.034 -0.434 RESID 28 (E): N 114.600 114.600 118.755 -4.155 RESID 28 (E): HA 4.450 4.450 4.411 0.039 RESID 28 (E): C 176.100 176.100 178.623 -2.523 RESID 28 (E): CA 57.200 57.200 57.974 -0.774 RESID 28 (E): CB 29.600 29.600 28.896 0.704 RESID 28 (E): H 8.770 8.770 8.867 -0.097 RESID 29 (S): N 111.000 111.000 115.663 -4.663 RESID 29 (S): HA 4.510 4.510 4.233 0.277 RESID 29 (S): C 176.600 176.600 175.956 0.644 RESID 29 (S): CA 58.500 58.500 60.574 -2.074 RESID 29 (S): CB 63.800 63.800 62.782 1.018 RESID 29 (S): H 7.750 7.750 8.483 -0.733 RESID 30 (W): N 125.000 125.000 123.320 1.680 RESID 30 (W): C 177.200 177.200 177.167 0.033 RESID 30 (W): CA 60.000 60.000 60.849 -0.849 RESID 30 (W): CB 29.500 29.500 29.049 0.451 RESID 30 (W): H 7.820 7.820 7.734 0.086 RESID 31 (Q): N 123.600 123.600 118.078 5.522 RESID 31 (Q): HA 4.450 4.450 4.086 0.364 RESID 31 (Q): C 176.800 176.800 178.340 -1.540 RESID 31 (Q): CA 59.900 59.900 57.857 2.043 RESID 31 (Q): CB 26.500 26.500 29.286 -2.786 RESID 31 (Q): H 8.240 8.240 7.722 0.518 RESID 32 (R): N 115.900 115.900 118.878 -2.978 RESID 32 (R): HA 4.280 4.280 4.011 0.269 RESID 32 (R): C 178.900 178.900 178.046 0.854 RESID 32 (R): CA 57.400 57.400 58.987 -1.587 RESID 32 (R): CB 31.300 31.300 30.321 0.979 RESID 32 (R): H 7.450 7.450 7.627 -0.177 RESID 33 (D): N 117.700 117.700 118.848 -1.148 RESID 33 (D): HA 4.140 4.140 4.578 -0.438 RESID 33 (D): C 177.600 177.600 176.963 0.637 RESID 33 (D): CA 57.200 57.200 56.735 0.465 RESID 33 (D): CB 40.900 40.900 41.968 -1.068 RESID 33 (D): H 8.760 8.760 8.101 0.659 RESID 34 (C): N 113.300 113.300 118.643 -5.343 RESID 34 (C): HA 5.400 5.400 4.644 0.756 RESID 34 (C): C 175.800 175.800 175.078 0.722 RESID 34 (C): CA 53.100 53.100 58.287 -5.187 RESID 34 (C): CB 39.500 39.500 25.027 14.473 RESID 34 (C): H 8.260 8.260 7.687 0.573 RESID 35 (H): N 124.200 124.200 125.241 -1.041 RESID 35 (H): HA 4.350 4.350 4.344 0.006 RESID 35 (H): C 177.400 177.400 175.913 1.487 RESID 35 (H): CA 61.000 61.000 59.014 1.986 RESID 35 (H): CB 30.600 30.600 30.802 -0.202 RESID 35 (H): H 7.520 7.520 7.910 -0.390 RESID 36 (Y): N 117.100 117.100 117.611 -0.511 RESID 36 (Y): HA 4.300 4.300 4.196 0.104 RESID 36 (Y): C 177.700 177.700 176.431 1.269 RESID 36 (Y): CA 60.600 60.600 60.951 -0.351 RESID 36 (Y): CB 36.200 36.200 38.064 -1.864 RESID 36 (Y): H 8.930 8.930 8.675 0.255 RESID 37 (L): N 122.000 122.000 117.893 4.107 RESID 37 (L): HA 4.170 4.170 4.098 0.072 RESID 37 (L): C 179.400 179.400 178.468 0.932 RESID 37 (L): CA 56.500 56.500 57.367 -0.868 RESID 37 (L): CB 42.400 42.400 41.818 0.582 RESID 37 (L): H 6.940 6.940 7.936 -0.996 RESID 38 (K): N 125.300 125.300 119.095 6.205 RESID 38 (K): C 179.600 179.600 178.942 0.658 RESID 38 (K): CA 59.600 59.600 58.517 1.083 RESID 38 (K): CB 31.000 31.000 31.065 -0.065 RESID 38 (K): H 7.880 7.880 7.266 0.614 RESID 39 (M): N 117.600 117.600 117.414 0.186 RESID 39 (M): HA 4.120 4.120 4.392 -0.272 RESID 39 (M): C 178.900 178.900 177.683 1.217 RESID 39 (M): CA 57.200 57.200 57.144 0.056 RESID 39 (M): CB 30.000 30.000 32.459 -2.459 RESID 39 (M): H 8.090 8.090 7.534 0.556 RESID 40 (S): N 115.900 115.900 116.677 -0.777 RESID 40 (S): HA 4.290 4.290 4.281 0.009 RESID 40 (S): C 177.400 177.400 176.437 0.963 RESID 40 (S): CA 61.700 61.700 62.244 -0.544 RESID 40 (S): CB 62.500 62.500 63.476 -0.976 RESID 40 (S): H 7.600 7.600 7.799 -0.199 RESID 41 (I): N 121.900 121.900 117.883 4.017 RESID 41 (I): HA 3.540 3.540 3.952 -0.412 RESID 41 (I): C 177.500 177.500 177.091 0.409 RESID 41 (I): CA 66.100 66.100 64.179 1.921 RESID 41 (I): CB 37.900 37.900 37.582 0.318 RESID 41 (I): H 7.540 7.540 7.917 -0.377 RESID 42 (A): N 122.600 122.600 122.128 0.472 RESID 42 (A): HA 4.180 4.180 4.033 0.147 RESID 42 (A): C 180.200 180.200 179.997 0.203 RESID 42 (A): CA 54.800 54.800 55.337 -0.537 RESID 42 (A): CB 17.300 17.300 18.092 -0.792 RESID 42 (A): H 7.420 7.420 7.881 -0.461 RESID 43 (Q): N 118.400 118.400 117.221 1.179 RESID 43 (Q): HA 3.970 3.970 4.189 -0.219 RESID 43 (Q): C 178.500 178.500 178.003 0.497 RESID 43 (Q): CA 58.700 58.700 58.143 0.557 RESID 43 (Q): CB 27.800 27.800 28.726 -0.926 RESID 43 (Q): H 8.290 8.290 7.964 0.326 RESID 44 (C): N 119.500 119.500 119.783 -0.283 RESID 44 (C): HA 4.090 4.090 4.208 -0.118 RESID 44 (C): C 176.500 176.500 176.900 -0.400 RESID 44 (C): CA 60.300 60.300 62.403 -2.103 RESID 44 (C): CB 39.900 39.900 26.435 13.465 RESID 44 (C): H 7.590 7.590 7.857 -0.267 RESID 45 (T): N 113.000 113.000 116.193 -3.193 RESID 45 (T): C 175.900 175.900 176.618 -0.718 RESID 45 (T): CA 65.400 65.400 65.633 -0.233 RESID 45 (T): CB 68.800 68.800 68.835 -0.035 RESID 45 (T): H 8.810 8.810 7.791 1.019 RESID 46 (S): N 113.200 113.200 117.078 -3.878 RESID 46 (S): HA 4.380 4.380 4.220 0.160 RESID 46 (S): C 175.600 175.600 175.831 -0.231 RESID 46 (S): CA 60.000 60.000 60.968 -0.968 RESID 46 (S): CB 63.900 63.900 63.261 0.638 RESID 46 (S): H 7.890 7.890 7.818 0.072 RESID 47 (S): N 114.100 114.100 114.582 -0.482 RESID 47 (S): HA 4.390 4.390 4.471 -0.081 RESID 47 (S): CA 59.100 59.100 58.825 0.275 RESID 47 (S): CB 64.800 64.800 64.182 0.618 RESID 47 (S): H 7.770 7.770 7.561 0.209 RESID 52 (R): HA 4.590 4.590 4.144 0.446 RESID 52 (R): C 178.500 178.500 177.682 0.818 RESID 52 (R): CA 60.000 60.000 58.532 1.468 RESID 53 (Q): N 117.700 117.700 117.508 0.192 RESID 53 (Q): C 175.000 175.000 178.099 -3.099 RESID 53 (Q): CA 60.200 60.200 58.808 1.392 RESID 53 (Q): H 8.110 8.110 8.674 -0.564 RESID 54 (I): N 121.200 121.200 119.531 1.669 RESID 54 (I): HA 3.320 3.320 3.683 -0.363 RESID 54 (I): C 178.700 178.700 177.916 0.784 RESID 54 (I): CA 66.000 66.000 64.572 1.428 RESID 54 (I): CB 37.700 37.700 37.619 0.081 RESID 54 (I): H 7.820 7.820 7.386 0.434 RESID 55 (R): N 118.900 118.900 118.238 0.662 RESID 55 (R): HA 4.310 4.310 3.981 0.329 RESID 55 (R): C 178.600 178.600 177.223 1.377 RESID 55 (R): CA 59.900 59.900 57.841 2.059 RESID 55 (R): CB 31.500 31.500 30.361 1.139 RESID 55 (R): H 8.250 8.250 7.732 0.518 RESID 56 (Q): N 115.800 115.800 118.186 -2.386 RESID 56 (Q): C 178.100 178.100 177.269 0.831 RESID 56 (Q): CA 58.000 58.000 58.587 -0.587 RESID 56 (Q): CB 28.800 28.800 28.651 0.149 RESID 56 (Q): H 7.920 7.920 7.545 0.375 RESID 57 (A): N 121.600 121.600 120.277 1.323 RESID 57 (A): HA 4.180 4.180 4.035 0.145 RESID 57 (A): C 179.600 179.600 178.489 1.111 RESID 57 (A): CA 54.500 54.500 54.516 -0.016 RESID 57 (A): CB 18.900 18.900 18.986 -0.087 RESID 57 (A): H 8.490 8.490 7.371 1.119 RESID 58 (C): N 114.000 114.000 116.630 -2.630 RESID 58 (C): HA 5.130 5.130 4.476 0.654 RESID 58 (C): C 175.000 175.000 174.850 0.150 RESID 58 (C): CA 52.700 52.700 59.959 -7.259 RESID 58 (C): CB 39.800 39.800 24.254 15.546 RESID 58 (C): H 8.370 8.370 8.230 0.140 RESID 59 (A): N 124.900 124.900 127.371 -2.471 RESID 59 (A): HA 4.270 4.270 4.469 -0.199 RESID 59 (A): C 179.200 179.200 178.393 0.807 RESID 59 (A): CA 56.500 56.500 52.894 3.606 RESID 59 (A): CB 18.800 18.800 19.938 -1.138 RESID 59 (A): H 7.200 7.200 8.348 -1.148 RESID 60 (Q): N 115.800 115.800 119.774 -3.974 RESID 60 (Q): HA 4.480 4.480 4.018 0.462 RESID 60 (Q): CA 61.200 61.200 60.986 0.214 RESID 60 (Q): CB 24.700 24.700 27.048 -2.348 RESID 60 (Q): H 9.040 9.040 8.838 0.202 RESID 61 (P): C 179.700 179.700 177.802 1.898 RESID 61 (P): CA 65.600 65.600 65.089 0.511 RESID 61 (P): CB 30.800 30.800 31.048 -0.248 RESID 62 (F): N 120.500 120.500 118.665 1.835 RESID 62 (F): HA 4.280 4.280 4.258 0.022 RESID 62 (F): C 176.400 176.400 176.699 -0.299 RESID 62 (F): CA 62.400 62.400 59.283 3.116 RESID 62 (F): CB 38.600 38.600 38.782 -0.182 RESID 62 (F): H 8.500 8.500 8.194 0.306 RESID 63 (E): N 120.200 120.200 121.007 -0.807 RESID 63 (E): HA 4.030 4.030 3.589 0.441 RESID 63 (E): C 179.300 179.300 178.239 1.061 RESID 63 (E): CA 59.200 59.200 59.214 -0.014 RESID 63 (E): CB 28.500 28.500 29.516 -1.016 RESID 63 (E): H 8.900 8.900 8.269 0.631 RESID 64 (A): N 120.600 120.600 121.975 -1.375 RESID 64 (A): HA 3.870 3.870 3.892 -0.022 RESID 64 (A): C 180.500 180.500 179.787 0.713 RESID 64 (A): CA 54.700 54.700 54.874 -0.174 RESID 64 (A): CB 18.100 18.100 17.997 0.103 RESID 64 (A): H 8.150 8.150 7.212 0.938 RESID 65 (F): N 120.000 120.000 116.170 3.830 RESID 65 (F): HA 4.320 4.320 4.175 0.145 RESID 65 (F): C 175.400 175.400 177.606 -2.206 RESID 65 (F): CA 59.800 59.800 59.362 0.438 RESID 65 (F): CB 38.000 38.000 37.976 0.024 RESID 65 (F): H 7.810 7.810 6.953 0.857 RESID 66 (E): N 119.400 119.400 120.103 -0.703 RESID 66 (E): HA 4.170 4.170 3.854 0.316 RESID 66 (E): C 178.800 178.800 178.558 0.242 RESID 66 (E): CA 60.200 60.200 59.079 1.121 RESID 66 (E): CB 29.100 29.100 29.048 0.052 RESID 66 (E): H 8.330 8.330 7.614 0.716 RESID 67 (E): N 118.600 118.600 119.071 -0.471 RESID 67 (E): HA 3.970 3.970 4.106 -0.136 RESID 67 (E): C 177.700 177.700 178.480 -0.780 RESID 67 (E): CA 58.800 58.800 59.174 -0.374 RESID 67 (E): CB 28.700 28.700 29.673 -0.973 RESID 67 (E): H 8.240 8.240 7.944 0.296 RESID 68 (C): N 119.100 119.100 118.451 0.649 RESID 68 (C): HA 4.080 4.080 4.227 -0.147 RESID 68 (C): C 177.900 177.900 177.482 0.418 RESID 68 (C): CA 60.600 60.600 63.331 -2.732 RESID 68 (C): CB 39.000 39.000 26.553 12.447 RESID 68 (C): H 7.580 7.580 7.443 0.137 RESID 69 (L): N 122.000 122.000 118.581 3.419 RESID 69 (L): HA 3.700 3.700 4.253 -0.553 RESID 69 (L): C 179.300 179.300 178.853 0.447 RESID 69 (L): CA 57.600 57.600 57.163 0.437 RESID 69 (L): CB 41.000 41.000 41.547 -0.547 RESID 69 (L): H 8.090 8.090 7.831 0.259 RESID 70 (R): N 117.400 117.400 118.935 -1.535 RESID 70 (R): HA 4.010 4.010 3.977 0.033 RESID 70 (R): C 178.500 178.500 178.113 0.387 RESID 70 (R): CA 58.700 58.700 58.518 0.182 RESID 70 (R): CB 30.100 30.100 29.904 0.196 RESID 70 (R): H 7.600 7.600 7.460 0.140 RESID 71 (Q): N 115.800 115.800 116.117 -0.317 RESID 71 (Q): HA 4.290 4.290 4.387 -0.097 RESID 71 (Q): C 176.200 176.200 176.570 -0.370 RESID 71 (Q): CA 56.400 56.400 56.990 -0.590 RESID 71 (Q): CB 29.200 29.200 30.359 -1.159 RESID 71 (Q): H 7.580 7.580 7.715 -0.135 RESID 72 (N): N 118.600 118.600 120.667 -2.067 RESID 72 (N): HA 4.990 4.990 4.944 0.046 RESID 72 (N): C 174.800 174.800 175.247 -0.447 RESID 72 (N): CA 53.000 53.000 52.573 0.427 RESID 72 (N): CB 39.800 39.800 37.732 2.068 RESID 72 (N): H 7.750 7.750 8.461 -0.711 RESID 73 (E): N 120.200 120.200 121.883 -1.683 RESID 73 (E): HA 3.960 3.960 3.994 -0.034 RESID 73 (E): C 176.800 176.800 176.762 0.038 RESID 73 (E): CA 59.200 59.200 59.052 0.148 RESID 73 (E): CB 29.100 29.100 29.286 -0.186 RESID 73 (E): H 7.950 7.950 7.992 -0.042 RESID 74 (A): N 119.200 119.200 120.552 -1.352 RESID 74 (A): HA 4.360 4.360 4.443 -0.083 RESID 74 (A): C 175.400 175.400 177.122 -1.722 RESID 74 (A): CA 52.100 52.100 51.698 0.402 RESID 74 (A): CB 18.200 18.200 18.154 0.046 RESID 74 (A): H 8.320 8.320 8.081 0.239 RESID 75 (A): N 124.400 124.400 122.752 1.648 RESID 75 (A): HA 4.380 4.380 4.689 -0.309 RESID 75 (A): C 177.200 177.200 178.295 -1.095 RESID 75 (A): CA 51.400 51.400 51.657 -0.257 RESID 75 (A): CB 18.000 18.000 19.540 -1.540 RESID 75 (A): H 7.900 7.900 7.431 0.469 RESID 76 (V): N 118.400 118.400 119.108 -0.708 RESID 76 (V): HA 3.790 3.790 4.157 -0.367 RESID 76 (V): CA 65.100 65.100 63.845 1.255 RESID 76 (V): CB 31.300 31.300 30.549 0.750 RESID 76 (V): H 8.100 8.100 8.306 -0.206 RESID 77 (G): C 175.900 175.900 175.664 0.236 RESID 77 (G): CA 46.400 46.400 46.294 0.106 RESID 78 (N): N 119.300 119.300 118.415 0.885 RESID 78 (N): HA 4.600 4.600 4.792 -0.192 RESID 78 (N): C 176.700 176.700 174.933 1.767 RESID 78 (N): CA 54.500 54.500 53.438 1.062 RESID 78 (N): CB 37.300 37.300 39.860 -2.560 RESID 78 (N): H 8.200 8.200 8.053 0.147 RESID 79 (C): N 117.200 117.200 114.995 2.205 RESID 79 (C): HA 5.400 5.400 4.883 0.517 RESID 79 (C): C 175.800 175.800 172.522 3.278 RESID 79 (C): CA 53.500 53.500 56.370 -2.870 RESID 79 (C): CB 39.300 39.300 31.538 7.762 RESID 79 (C): H 8.330 8.330 7.606 0.724 RESID 80 (A): N 125.000 125.000 124.254 0.746 RESID 80 (A): HA 4.150 4.150 4.791 -0.641 RESID 80 (A): C 179.900 179.900 177.425 2.475 RESID 80 (A): CA 56.200 56.200 50.819 5.381 RESID 80 (A): CB 18.200 18.200 18.473 -0.273 RESID 80 (A): H 7.700 7.700 8.661 -0.961 RESID 81 (E): N 118.900 118.900 126.189 -7.289 RESID 81 (E): HA 3.950 3.950 3.782 0.168 RESID 81 (E): CA 59.000 59.000 59.727 -0.727 RESID 81 (E): CB 28.900 28.900 28.918 -0.018 RESID 81 (E): H 8.920 8.920 8.776 0.144 RESID 82 (H): C 178.500 178.500 176.944 1.556 RESID 82 (H): CA 56.100 56.100 60.329 -4.229 RESID 83 (M): N 118.800 118.800 118.106 0.694 RESID 83 (M): C 177.200 177.200 178.359 -1.159 RESID 83 (M): CA 58.900 58.900 58.374 0.526 RESID 83 (M): CB 31.300 31.300 32.499 -1.199 RESID 83 (M): H 7.460 7.460 7.783 -0.323 RESID 84 (R): N 119.500 119.500 118.826 0.674 RESID 84 (R): HA 3.910 3.910 3.738 0.172 RESID 84 (R): C 178.600 178.600 178.146 0.454 RESID 84 (R): CA 59.900 59.900 58.831 1.069 RESID 84 (R): CB 29.500 29.500 28.406 1.094 RESID 84 (R): H 8.220 8.220 8.502 -0.282 RESID 85 (R): N 117.900 117.900 119.857 -1.957 RESID 85 (R): HA 3.920 3.920 4.144 -0.224 RESID 85 (R): C 179.700 179.700 178.508 1.192 RESID 85 (R): CA 59.500 59.500 60.206 -0.706 RESID 85 (R): CB 30.000 30.000 30.154 -0.154 RESID 85 (R): H 8.100 8.100 8.044 0.056 RESID 86 (F): N 119.700 119.700 118.987 0.713 RESID 86 (F): HA 4.350 4.350 4.292 0.058 RESID 86 (F): C 175.600 175.600 177.659 -2.059 RESID 86 (F): CA 61.100 61.100 60.654 0.446 RESID 86 (F): CB 37.800 37.800 39.238 -1.438 RESID 86 (F): H 7.930 7.930 7.536 0.394 RESID 87 (L): N 120.400 120.400 120.877 -0.477 RESID 87 (L): HA 3.710 3.710 3.948 -0.238 RESID 87 (L): C 179.200 179.200 178.547 0.653 RESID 87 (L): CA 57.700 57.700 58.294 -0.594 RESID 87 (L): CB 40.300 40.300 41.939 -1.639 RESID 87 (L): H 8.640 8.640 8.328 0.312 RESID 88 (Q): N 118.200 118.200 118.625 -0.425 RESID 88 (Q): HA 4.040 4.040 4.092 -0.052 RESID 88 (Q): C 178.000 178.000 178.518 -0.518 RESID 88 (Q): CA 58.700 58.700 59.022 -0.321 RESID 88 (Q): CB 28.000 28.000 28.996 -0.996 RESID 88 (Q): H 8.380 8.380 8.486 -0.106 RESID 89 (C): N 119.000 119.000 117.336 1.664 RESID 89 (C): HA 4.050 4.050 4.142 -0.092 RESID 89 (C): C 176.600 176.600 177.177 -0.577 RESID 89 (C): CA 60.100 60.100 62.296 -2.196 RESID 89 (C): CB 39.500 39.500 25.674 13.826 RESID 89 (C): H 7.390 7.390 7.994 -0.604 RESID 90 (A): N 122.900 122.900 121.874 1.026 RESID 90 (A): HA 3.910 3.910 3.972 -0.062 RESID 90 (A): C 179.200 179.200 178.666 0.534 RESID 90 (A): CA 54.700 54.700 54.286 0.414 RESID 90 (A): CB 17.800 17.800 18.632 -0.832 RESID 90 (A): H 8.410 8.410 7.506 0.904 RESID 91 (E): N 115.800 115.800 117.507 -1.707 RESID 91 (E): HA 4.150 4.150 4.217 -0.067 RESID 91 (E): C 177.400 177.400 177.639 -0.239 RESID 91 (E): CA 57.900 57.900 56.915 0.985 RESID 91 (E): CB 29.400 29.400 30.018 -0.618 RESID 91 (E): H 7.880 7.880 7.796 0.084 RESID 92 (Q): N 115.500 115.500 117.724 -2.224 RESID 92 (Q): HA 4.290 4.290 4.354 -0.064 RESID 92 (Q): C 176.600 176.600 175.470 1.130 RESID 92 (Q): CA 56.300 56.300 56.917 -0.617 RESID 92 (Q): CB 28.900 28.900 30.702 -1.802 RESID 92 (Q): H 7.450 7.450 7.706 -0.256 N HA C CA CB H RESID 13 (G): -3.671 ----- 1.298 0.803 ----- -0.740 RESID 14 (R): 3.864 -0.167 1.484 1.038 -0.369 0.226 RESID 15 (E): 0.728 -0.173 -0.568 1.988 -2.005 2.148 RESID 16 (L): -0.918 ----- ----- 2.272 ----- 0.428 RESID 17 (E): ----- -0.435 -1.656 0.073 -1.071 ----- RESID 18 (Q): -0.219 -0.053 -1.318 0.313 -0.004 0.699 RESID 19 (Y): -1.339 -0.366 -0.864 1.470 0.334 -0.738 RESID 20 (G): -2.116 ----- 0.787 0.168 ----- 0.861 RESID 21 (Q): 0.076 -0.077 -0.497 0.129 -1.190 0.337 RESID 22 (C): 2.852 0.048 -1.201 -2.264 13.199 -0.042 RESID 23 (V): -0.085 -0.274 0.233 0.823 -2.557 0.037 RESID 24 (A): -4.043 -0.014 -0.066 -0.385 -0.800 -0.328 RESID 25 (A): -4.564 0.160 -0.029 -1.203 -0.493 -0.430 RESID 26 (K): 5.255 ----- ----- 5.203 -2.711 0.002 RESID 27 (P): ----- -0.151 -1.359 0.455 -0.434 ----- RESID 28 (E): -4.155 0.039 -2.523 -0.774 0.704 -0.097 RESID 29 (S): -4.663 0.277 0.644 -2.074 1.018 -0.733 RESID 30 (W): 1.680 ----- 0.033 -0.849 0.451 0.086 RESID 31 (Q): 5.522 0.364 -1.540 2.043 -2.786 0.518 RESID 32 (R): -2.978 0.269 0.854 -1.587 0.979 -0.177 RESID 33 (D): -1.148 -0.438 0.637 0.465 -1.068 0.659 RESID 34 (C): -5.343 0.756 0.722 -5.187 14.473 0.573 RESID 35 (H): -1.041 0.006 1.487 1.986 -0.202 -0.390 RESID 36 (Y): -0.511 0.104 1.269 -0.351 -1.864 0.255 RESID 37 (L): 4.107 0.072 0.932 -0.868 0.582 -0.996 RESID 38 (K): 6.205 ----- 0.658 1.083 -0.065 0.614 RESID 39 (M): 0.186 -0.272 1.217 0.056 -2.459 0.556 RESID 40 (S): -0.777 0.009 0.963 -0.544 -0.976 -0.199 RESID 41 (I): 4.017 -0.412 0.409 1.921 0.318 -0.377 RESID 42 (A): 0.472 0.147 0.203 -0.537 -0.792 -0.461 RESID 43 (Q): 1.179 -0.219 0.497 0.557 -0.926 0.326 RESID 44 (C): -0.283 -0.118 -0.400 -2.103 13.465 -0.267 RESID 45 (T): -3.193 ----- -0.718 -0.233 -0.035 1.019 RESID 46 (S): -3.878 0.160 -0.231 -0.968 0.638 0.072 RESID 47 (S): -0.482 -0.081 ----- 0.275 0.618 0.209 RESID 52 (R): ----- 0.446 0.818 1.468 ----- ----- RESID 53 (Q): 0.192 ----- -3.099 1.392 ----- -0.564 RESID 54 (I): 1.669 -0.363 0.784 1.428 0.081 0.434 RESID 55 (R): 0.662 0.329 1.377 2.059 1.139 0.518 RESID 56 (Q): -2.386 ----- 0.831 -0.587 0.149 0.375 RESID 57 (A): 1.323 0.145 1.111 -0.016 -0.087 1.119 RESID 58 (C): -2.630 0.654 0.150 -7.259 15.546 0.140 RESID 59 (A): -2.471 -0.199 0.807 3.606 -1.138 -1.148 RESID 60 (Q): -3.974 0.462 ----- 0.214 -2.348 0.202 RESID 61 (P): ----- ----- 1.898 0.511 -0.248 ----- RESID 62 (F): 1.835 0.022 -0.299 3.116 -0.182 0.306 RESID 63 (E): -0.807 0.441 1.061 -0.014 -1.016 0.631 RESID 64 (A): -1.375 -0.022 0.713 -0.174 0.103 0.938 RESID 65 (F): 3.830 0.145 -2.206 0.438 0.024 0.857 RESID 66 (E): -0.703 0.316 0.242 1.121 0.052 0.716 RESID 67 (E): -0.471 -0.136 -0.780 -0.374 -0.973 0.296 RESID 68 (C): 0.649 -0.147 0.418 -2.732 12.447 0.137 RESID 69 (L): 3.419 -0.553 0.447 0.437 -0.547 0.259 RESID 70 (R): -1.535 0.033 0.387 0.182 0.196 0.140 RESID 71 (Q): -0.317 -0.097 -0.370 -0.590 -1.159 -0.135 RESID 72 (N): -2.067 0.046 -0.447 0.427 2.068 -0.711 RESID 73 (E): -1.683 -0.034 0.038 0.148 -0.186 -0.042 RESID 74 (A): -1.352 -0.083 -1.722 0.402 0.046 0.239 RESID 75 (A): 1.648 -0.309 -1.095 -0.257 -1.540 0.469 RESID 76 (V): -0.708 -0.367 ----- 1.255 0.750 -0.206 RESID 77 (G): ----- ----- 0.236 0.106 ----- ----- RESID 78 (N): 0.885 -0.192 1.767 1.062 -2.560 0.147 RESID 79 (C): 2.205 0.517 3.278 -2.870 7.762 0.724 RESID 80 (A): 0.746 -0.641 2.475 5.381 -0.273 -0.961 RESID 81 (E): -7.289 0.168 ----- -0.727 -0.018 0.144 RESID 82 (H): ----- ----- 1.556 -4.229 ----- ----- RESID 83 (M): 0.694 ----- -1.159 0.526 -1.199 -0.323 RESID 84 (R): 0.674 0.172 0.454 1.069 1.094 -0.282 RESID 85 (R): -1.957 -0.224 1.192 -0.706 -0.154 0.056 RESID 86 (F): 0.713 0.058 -2.059 0.446 -1.438 0.394 RESID 87 (L): -0.477 -0.238 0.653 -0.594 -1.639 0.312 RESID 88 (Q): -0.425 -0.052 -0.518 -0.321 -0.996 -0.106 RESID 89 (C): 1.664 -0.092 -0.577 -2.196 13.826 -0.604 RESID 90 (A): 1.026 -0.062 0.534 0.414 -0.832 0.904 RESID 91 (E): -1.707 -0.067 -0.239 0.985 -0.618 0.084 RESID 92 (Q): -2.224 -0.064 1.130 -0.617 -1.802 -0.256 DATA CS_STAT_INFO N RMS: 2.789 ppm Count: 71 Average Difference: 0.425 +/- 2.776 ppm DATA CS_STAT_INFO HA RMS: 0.281 ppm Count: 65 Average Difference: 0.003 +/- 0.283 ppm DATA CS_STAT_INFO C RMS: 1.175 ppm Count: 71 Average Difference: -0.173 +/- 1.170 ppm DATA CS_STAT_INFO CA RMS: 1.947 ppm Count: 77 Average Difference: -0.028 +/- 1.960 ppm DATA CS_STAT_INFO CB RMS: 4.373 ppm Count: 70 Average Difference: -0.924 +/- 4.306 ppm DATA CS_STAT_INFO HN RMS: 0.571 ppm Count: 71 Average Difference: -0.122 +/- 0.562 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 12 (C): N 117.500 117.500 121.581 -4.081 RESID 12 (C): C 175.500 175.500 173.943 1.557 RESID 12 (C): CA 53.700 53.700 58.555 -4.855 RESID 12 (C): CB 36.700 36.700 30.552 6.148 RESID 12 (C): H 8.280 8.280 8.840 -0.560 RESID 13 (G): N 108.700 108.700 109.176 -0.476 RESID 13 (G): C 176.600 176.600 175.886 0.714 RESID 13 (G): CA 47.900 47.900 46.365 1.535 RESID 13 (G): H 8.080 8.080 8.943 -0.863 RESID 14 (R): N 123.300 123.300 121.554 1.746 RESID 14 (R): HA 3.960 3.960 4.076 -0.116 RESID 14 (R): C 179.300 179.300 177.279 2.021 RESID 14 (R): CA 59.200 59.200 58.494 0.706 RESID 14 (R): CB 29.100 29.100 28.983 0.117 RESID 14 (R): H 8.630 8.630 8.806 -0.176 RESID 15 (E): N 121.900 121.900 119.625 2.275 RESID 15 (E): HA 4.170 4.170 4.217 -0.047 RESID 15 (E): C 177.900 177.900 178.395 -0.495 RESID 15 (E): CA 61.100 61.100 58.414 2.686 RESID 15 (E): CB 28.200 28.200 28.634 -0.434 RESID 15 (E): H 9.670 9.670 8.223 1.447 RESID 16 (L): N 119.400 119.400 120.771 -1.371 RESID 16 (L): CA 59.900 59.900 57.681 2.219 RESID 16 (L): H 8.090 8.090 8.114 -0.024 RESID 17 (E): HA 3.680 3.680 4.096 -0.416 RESID 17 (E): C 177.200 177.200 179.024 -1.824 RESID 17 (E): CA 59.300 59.300 58.650 0.650 RESID 17 (E): CB 29.000 29.000 29.867 -0.867 RESID 18 (Q): N 118.500 118.500 119.905 -1.405 RESID 18 (Q): HA 4.040 4.040 4.117 -0.077 RESID 18 (Q): C 177.200 177.200 177.767 -0.567 RESID 18 (Q): CA 59.000 59.000 58.837 0.163 RESID 18 (Q): CB 28.700 28.700 29.188 -0.488 RESID 18 (Q): H 8.560 8.560 8.205 0.355 RESID 19 (Y): N 120.700 120.700 118.379 2.321 RESID 19 (Y): HA 4.280 4.280 3.588 0.692 RESID 19 (Y): C 176.600 176.600 177.153 -0.553 RESID 19 (Y): CA 62.100 62.100 58.461 3.639 RESID 19 (Y): CB 38.900 38.900 36.594 2.306 RESID 19 (Y): H 8.120 8.120 7.892 0.228 RESID 20 (G): N 105.600 105.600 107.961 -2.361 RESID 20 (G): C 176.700 176.700 175.849 0.851 RESID 20 (G): CA 47.100 47.100 46.568 0.532 RESID 20 (G): H 8.390 8.390 7.692 0.698 RESID 21 (Q): N 120.300 120.300 120.071 0.229 RESID 21 (Q): HA 4.050 4.050 4.132 -0.082 RESID 21 (Q): C 178.000 178.000 178.202 -0.202 RESID 21 (Q): CA 58.600 58.600 58.089 0.511 RESID 21 (Q): CB 27.600 27.600 28.675 -1.075 RESID 21 (Q): H 8.130 8.130 7.798 0.332 RESID 22 (C): N 121.500 121.500 119.005 2.495 RESID 22 (C): HA 4.280 4.280 4.172 0.108 RESID 22 (C): C 175.400 175.400 176.694 -1.294 RESID 22 (C): CA 60.600 60.600 63.239 -2.639 RESID 22 (C): CB 39.900 39.900 26.855 13.044 RESID 22 (C): H 7.610 7.610 7.505 0.105 RESID 23 (V): N 119.900 119.900 119.678 0.222 RESID 23 (V): HA 3.790 3.790 4.080 -0.290 RESID 23 (V): C 177.100 177.100 177.364 -0.264 RESID 23 (V): CA 65.900 65.900 65.488 0.412 RESID 23 (V): CB 29.300 29.300 31.555 -2.255 RESID 23 (V): H 8.040 8.040 8.062 -0.022 RESID 24 (A): N 117.400 117.400 120.791 -3.391 RESID 24 (A): HA 4.100 4.100 4.008 0.092 RESID 24 (A): C 178.600 178.600 178.817 -0.217 RESID 24 (A): CA 54.100 54.100 54.600 -0.500 RESID 24 (A): CB 17.900 17.900 18.434 -0.534 RESID 24 (A): H 7.430 7.430 7.540 -0.110 RESID 25 (A): N 116.100 116.100 120.852 -4.752 RESID 25 (A): HA 4.330 4.330 4.166 0.164 RESID 25 (A): C 178.100 178.100 178.138 -0.038 RESID 25 (A): CA 52.600 52.600 53.901 -1.301 RESID 25 (A): CB 19.100 19.100 19.519 -0.419 RESID 25 (A): H 7.120 7.120 7.567 -0.447 RESID 26 (K): N 119.200 119.200 113.721 5.479 RESID 26 (K): CA 58.700 58.700 53.861 4.839 RESID 26 (K): CB 32.100 32.100 34.591 -2.491 RESID 26 (K): H 7.560 7.560 7.540 0.020 RESID 27 (P): HA 4.210 4.210 4.349 -0.139 RESID 27 (P): C 177.000 177.000 178.223 -1.223 RESID 27 (P): CA 65.900 65.900 65.570 0.330 RESID 27 (P): CB 31.600 31.600 32.075 -0.475 RESID 28 (E): N 114.600 114.600 118.258 -3.658 RESID 28 (E): HA 4.450 4.450 4.283 0.167 RESID 28 (E): C 176.100 176.100 178.502 -2.402 RESID 28 (E): CA 57.200 57.200 58.266 -1.066 RESID 28 (E): CB 29.600 29.600 28.295 1.305 RESID 28 (E): H 8.770 8.770 8.881 -0.111 RESID 29 (S): N 111.000 111.000 116.257 -5.257 RESID 29 (S): HA 4.510 4.510 4.259 0.251 RESID 29 (S): C 176.600 176.600 175.977 0.623 RESID 29 (S): CA 58.500 58.500 60.678 -2.178 RESID 29 (S): CB 63.800 63.800 62.727 1.073 RESID 29 (S): H 7.750 7.750 8.460 -0.710 RESID 30 (W): N 125.000 125.000 123.148 1.852 RESID 30 (W): C 177.200 177.200 177.836 -0.636 RESID 30 (W): CA 60.000 60.000 61.066 -1.066 RESID 30 (W): CB 29.500 29.500 28.833 0.667 RESID 30 (W): H 7.820 7.820 7.737 0.083 RESID 31 (Q): N 123.600 123.600 117.528 6.072 RESID 31 (Q): HA 4.450 4.450 4.369 0.081 RESID 31 (Q): C 176.800 176.800 178.396 -1.596 RESID 31 (Q): CA 59.900 59.900 57.971 1.929 RESID 31 (Q): CB 26.500 26.500 29.079 -2.579 RESID 31 (Q): H 8.240 8.240 7.685 0.555 RESID 32 (R): N 115.900 115.900 119.273 -3.373 RESID 32 (R): HA 4.280 4.280 4.100 0.180 RESID 32 (R): C 178.900 178.900 178.409 0.491 RESID 32 (R): CA 57.400 57.400 59.565 -2.164 RESID 32 (R): CB 31.300 31.300 30.226 1.074 RESID 32 (R): H 7.450 7.450 7.717 -0.267 RESID 33 (D): N 117.700 117.700 119.091 -1.391 RESID 33 (D): HA 4.140 4.140 4.652 -0.512 RESID 33 (D): C 177.600 177.600 177.121 0.479 RESID 33 (D): CA 57.200 57.200 56.607 0.593 RESID 33 (D): CB 40.900 40.900 41.930 -1.030 RESID 33 (D): H 8.760 8.760 8.231 0.529 RESID 34 (C): N 113.300 113.300 119.020 -5.720 RESID 34 (C): HA 5.400 5.400 4.830 0.570 RESID 34 (C): C 175.800 175.800 174.683 1.117 RESID 34 (C): CA 53.100 53.100 58.135 -5.035 RESID 34 (C): CB 39.500 39.500 25.495 14.005 RESID 34 (C): H 8.260 8.260 7.754 0.506 RESID 35 (H): N 124.200 124.200 124.422 -0.222 RESID 35 (H): HA 4.350 4.350 4.521 -0.171 RESID 35 (H): C 177.400 177.400 176.374 1.026 RESID 35 (H): CA 61.000 61.000 60.287 0.713 RESID 35 (H): CB 30.600 30.600 30.743 -0.143 RESID 35 (H): H 7.520 7.520 8.200 -0.680 RESID 36 (Y): N 117.100 117.100 117.794 -0.694 RESID 36 (Y): HA 4.300 4.300 4.366 -0.066 RESID 36 (Y): C 177.700 177.700 178.178 -0.478 RESID 36 (Y): CA 60.600 60.600 61.468 -0.868 RESID 36 (Y): CB 36.200 36.200 37.748 -1.548 RESID 36 (Y): H 8.930 8.930 8.431 0.499 RESID 37 (L): N 122.000 122.000 119.231 2.769 RESID 37 (L): HA 4.170 4.170 4.007 0.163 RESID 37 (L): C 179.400 179.400 178.992 0.408 RESID 37 (L): CA 56.500 56.500 58.564 -2.064 RESID 37 (L): CB 42.400 42.400 41.798 0.602 RESID 37 (L): H 6.940 6.940 8.258 -1.318 RESID 38 (K): N 125.300 125.300 119.800 5.500 RESID 38 (K): C 179.600 179.600 178.919 0.681 RESID 38 (K): CA 59.600 59.600 59.656 -0.056 RESID 38 (K): CB 31.000 31.000 32.295 -1.295 RESID 38 (K): H 7.880 7.880 7.830 0.050 RESID 39 (M): N 117.600 117.600 117.120 0.480 RESID 39 (M): HA 4.120 4.120 4.271 -0.151 RESID 39 (M): C 178.900 178.900 178.311 0.589 RESID 39 (M): CA 57.200 57.200 57.784 -0.584 RESID 39 (M): CB 30.000 30.000 32.395 -2.396 RESID 39 (M): H 8.090 8.090 7.748 0.342 RESID 40 (S): N 115.900 115.900 116.564 -0.664 RESID 40 (S): HA 4.290 4.290 4.296 -0.006 RESID 40 (S): C 177.400 177.400 176.521 0.879 RESID 40 (S): CA 61.700 61.700 62.699 -0.999 RESID 40 (S): CB 62.500 62.500 63.349 -0.849 RESID 40 (S): H 7.600 7.600 7.711 -0.111 RESID 41 (I): N 121.900 121.900 117.787 4.113 RESID 41 (I): HA 3.540 3.540 3.863 -0.323 RESID 41 (I): C 177.500 177.500 177.254 0.246 RESID 41 (I): CA 66.100 66.100 64.428 1.672 RESID 41 (I): CB 37.900 37.900 37.602 0.298 RESID 41 (I): H 7.540 7.540 8.325 -0.785 RESID 42 (A): N 122.600 122.600 122.211 0.389 RESID 42 (A): HA 4.180 4.180 3.979 0.201 RESID 42 (A): C 180.200 180.200 179.612 0.588 RESID 42 (A): CA 54.800 54.800 54.940 -0.140 RESID 42 (A): CB 17.300 17.300 18.100 -0.800 RESID 42 (A): H 7.420 7.420 7.678 -0.258 RESID 43 (Q): N 118.400 118.400 118.206 0.194 RESID 43 (Q): HA 3.970 3.970 4.120 -0.150 RESID 43 (Q): C 178.500 178.500 177.907 0.593 RESID 43 (Q): CA 58.700 58.700 58.647 0.053 RESID 43 (Q): CB 27.800 27.800 28.980 -1.180 RESID 43 (Q): H 8.290 8.290 7.795 0.495 RESID 44 (C): N 119.500 119.500 118.904 0.596 RESID 44 (C): HA 4.090 4.090 4.225 -0.135 RESID 44 (C): C 176.500 176.500 177.754 -1.254 RESID 44 (C): CA 60.300 60.300 61.796 -1.496 RESID 44 (C): CB 39.900 39.900 26.012 13.889 RESID 44 (C): H 7.590 7.590 7.678 -0.088 RESID 45 (T): N 113.000 113.000 116.844 -3.844 RESID 45 (T): C 175.900 175.900 176.554 -0.654 RESID 45 (T): CA 65.400 65.400 66.061 -0.661 RESID 45 (T): CB 68.800 68.800 68.624 0.176 RESID 45 (T): H 8.810 8.810 7.780 1.030 RESID 46 (S): N 113.200 113.200 117.549 -4.349 RESID 46 (S): HA 4.380 4.380 4.272 0.108 RESID 46 (S): C 175.600 175.600 176.006 -0.406 RESID 46 (S): CA 60.000 60.000 60.756 -0.756 RESID 46 (S): CB 63.900 63.900 63.102 0.798 RESID 46 (S): H 7.890 7.890 7.691 0.199 RESID 47 (S): N 114.100 114.100 115.550 -1.450 RESID 47 (S): HA 4.390 4.390 4.298 0.092 RESID 47 (S): CA 59.100 59.100 60.689 -1.589 RESID 47 (S): CB 64.800 64.800 63.764 1.036 RESID 47 (S): H 7.770 7.770 7.570 0.200 RESID 52 (R): HA 4.590 4.590 3.945 0.645 RESID 52 (R): C 178.500 178.500 177.891 0.609 RESID 52 (R): CA 60.000 60.000 58.959 1.041 RESID 53 (Q): N 117.700 117.700 118.514 -0.814 RESID 53 (Q): C 175.000 175.000 177.952 -2.952 RESID 53 (Q): CA 60.200 60.200 59.012 1.188 RESID 53 (Q): H 8.110 8.110 8.560 -0.450 RESID 54 (I): N 121.200 121.200 113.294 7.906 RESID 54 (I): HA 3.320 3.320 4.028 -0.708 RESID 54 (I): C 178.700 178.700 178.236 0.464 RESID 54 (I): CA 66.000 66.000 63.164 2.836 RESID 54 (I): CB 37.700 37.700 37.738 -0.038 RESID 54 (I): H 7.820 7.820 7.484 0.336 RESID 55 (R): N 118.900 118.900 121.501 -2.601 RESID 55 (R): HA 4.310 4.310 4.027 0.283 RESID 55 (R): C 178.600 178.600 178.518 0.082 RESID 55 (R): CA 59.900 59.900 58.890 1.010 RESID 55 (R): CB 31.500 31.500 30.024 1.476 RESID 55 (R): H 8.250 8.250 7.693 0.557 RESID 56 (Q): N 115.800 115.800 117.763 -1.963 RESID 56 (Q): C 178.100 178.100 176.675 1.425 RESID 56 (Q): CA 58.000 58.000 58.077 -0.077 RESID 56 (Q): CB 28.800 28.800 28.544 0.256 RESID 56 (Q): H 7.920 7.920 7.911 0.009 RESID 57 (A): N 121.600 121.600 120.008 1.592 RESID 57 (A): HA 4.180 4.180 4.179 0.001 RESID 57 (A): C 179.600 179.600 178.588 1.012 RESID 57 (A): CA 54.500 54.500 53.693 0.807 RESID 57 (A): CB 18.900 18.900 19.038 -0.138 RESID 57 (A): H 8.490 8.490 7.386 1.104 RESID 58 (C): N 114.000 114.000 117.101 -3.101 RESID 58 (C): HA 5.130 5.130 4.550 0.580 RESID 58 (C): C 175.000 175.000 174.440 0.560 RESID 58 (C): CA 52.700 52.700 59.042 -6.342 RESID 58 (C): CB 39.800 39.800 24.577 15.223 RESID 58 (C): H 8.370 8.370 7.577 0.793 RESID 59 (A): N 124.900 124.900 126.601 -1.701 RESID 59 (A): HA 4.270 4.270 4.319 -0.049 RESID 59 (A): C 179.200 179.200 178.334 0.866 RESID 59 (A): CA 56.500 56.500 52.876 3.624 RESID 59 (A): CB 18.800 18.800 19.913 -1.113 RESID 59 (A): H 7.200 7.200 8.062 -0.862 RESID 60 (Q): N 115.800 115.800 119.458 -3.658 RESID 60 (Q): HA 4.480 4.480 4.131 0.349 RESID 60 (Q): CA 61.200 61.200 60.383 0.817 RESID 60 (Q): CB 24.700 24.700 26.384 -1.684 RESID 60 (Q): H 9.040 9.040 8.819 0.221 RESID 61 (P): C 179.700 179.700 177.717 1.983 RESID 61 (P): CA 65.600 65.600 65.041 0.559 RESID 61 (P): CB 30.800 30.800 31.006 -0.206 RESID 62 (F): N 120.500 120.500 118.807 1.693 RESID 62 (F): HA 4.280 4.280 4.274 0.006 RESID 62 (F): C 176.400 176.400 176.830 -0.430 RESID 62 (F): CA 62.400 62.400 60.841 1.559 RESID 62 (F): CB 38.600 38.600 39.243 -0.643 RESID 62 (F): H 8.500 8.500 8.157 0.343 RESID 63 (E): N 120.200 120.200 120.687 -0.487 RESID 63 (E): HA 4.030 4.030 3.966 0.064 RESID 63 (E): C 179.300 179.300 178.281 1.019 RESID 63 (E): CA 59.200 59.200 59.142 0.058 RESID 63 (E): CB 28.500 28.500 29.809 -1.309 RESID 63 (E): H 8.900 8.900 8.394 0.506 RESID 64 (A): N 120.600 120.600 122.305 -1.705 RESID 64 (A): HA 3.870 3.870 3.917 -0.047 RESID 64 (A): C 180.500 180.500 179.915 0.585 RESID 64 (A): CA 54.700 54.700 55.023 -0.323 RESID 64 (A): CB 18.100 18.100 17.902 0.198 RESID 64 (A): H 8.150 8.150 7.293 0.857 RESID 65 (F): N 120.000 120.000 116.163 3.837 RESID 65 (F): HA 4.320 4.320 4.144 0.176 RESID 65 (F): C 175.400 175.400 177.609 -2.209 RESID 65 (F): CA 59.800 59.800 59.521 0.279 RESID 65 (F): CB 38.000 38.000 37.831 0.169 RESID 65 (F): H 7.810 7.810 6.959 0.851 RESID 66 (E): N 119.400 119.400 120.688 -1.288 RESID 66 (E): HA 4.170 4.170 3.976 0.194 RESID 66 (E): C 178.800 178.800 179.114 -0.314 RESID 66 (E): CA 60.200 60.200 59.225 0.975 RESID 66 (E): CB 29.100 29.100 29.154 -0.054 RESID 66 (E): H 8.330 8.330 7.704 0.626 RESID 67 (E): N 118.600 118.600 118.718 -0.118 RESID 67 (E): HA 3.970 3.970 4.133 -0.163 RESID 67 (E): C 177.700 177.700 178.620 -0.920 RESID 67 (E): CA 58.800 58.800 58.822 -0.022 RESID 67 (E): CB 28.700 28.700 29.705 -1.005 RESID 67 (E): H 8.240 8.240 8.287 -0.047 RESID 68 (C): N 119.100 119.100 119.042 0.058 RESID 68 (C): HA 4.080 4.080 4.155 -0.075 RESID 68 (C): C 177.900 177.900 177.314 0.586 RESID 68 (C): CA 60.600 60.600 63.773 -3.173 RESID 68 (C): CB 39.000 39.000 26.514 12.486 RESID 68 (C): H 7.580 7.580 7.829 -0.249 RESID 69 (L): N 122.000 122.000 119.166 2.834 RESID 69 (L): HA 3.700 3.700 4.233 -0.533 RESID 69 (L): C 179.300 179.300 178.805 0.495 RESID 69 (L): CA 57.600 57.600 57.402 0.198 RESID 69 (L): CB 41.000 41.000 41.627 -0.627 RESID 69 (L): H 8.090 8.090 7.752 0.338 RESID 70 (R): N 117.400 117.400 118.866 -1.466 RESID 70 (R): HA 4.010 4.010 3.963 0.047 RESID 70 (R): C 178.500 178.500 177.875 0.625 RESID 70 (R): CA 58.700 58.700 58.916 -0.216 RESID 70 (R): CB 30.100 30.100 30.242 -0.142 RESID 70 (R): H 7.600 7.600 7.778 -0.178 RESID 71 (Q): N 115.800 115.800 114.404 1.396 RESID 71 (Q): HA 4.290 4.290 4.451 -0.161 RESID 71 (Q): C 176.200 176.200 176.390 -0.190 RESID 71 (Q): CA 56.400 56.400 56.367 0.033 RESID 71 (Q): CB 29.200 29.200 30.849 -1.649 RESID 71 (Q): H 7.580 7.580 7.658 -0.078 RESID 72 (N): N 118.600 118.600 118.721 -0.121 RESID 72 (N): HA 4.990 4.990 5.005 -0.015 RESID 72 (N): C 174.800 174.800 174.813 -0.013 RESID 72 (N): CA 53.000 53.000 52.676 0.324 RESID 72 (N): CB 39.800 39.800 39.112 0.688 RESID 72 (N): H 7.750 7.750 8.129 -0.379 RESID 73 (E): N 120.200 120.200 122.995 -2.795 RESID 73 (E): HA 3.960 3.960 3.879 0.081 RESID 73 (E): C 176.800 176.800 176.554 0.246 RESID 73 (E): CA 59.200 59.200 59.559 -0.359 RESID 73 (E): CB 29.100 29.100 29.817 -0.716 RESID 73 (E): H 7.950 7.950 8.013 -0.063 RESID 74 (A): N 119.200 119.200 119.447 -0.247 RESID 74 (A): HA 4.360 4.360 4.427 -0.067 RESID 74 (A): C 175.400 175.400 176.851 -1.451 RESID 74 (A): CA 52.100 52.100 51.804 0.296 RESID 74 (A): CB 18.200 18.200 18.002 0.198 RESID 74 (A): H 8.320 8.320 7.988 0.332 RESID 75 (A): N 124.400 124.400 122.367 2.033 RESID 75 (A): HA 4.380 4.380 4.646 -0.266 RESID 75 (A): C 177.200 177.200 178.066 -0.866 RESID 75 (A): CA 51.400 51.400 52.107 -0.707 RESID 75 (A): CB 18.000 18.000 19.685 -1.685 RESID 75 (A): H 7.900 7.900 7.624 0.276 RESID 76 (V): N 118.400 118.400 119.117 -0.717 RESID 76 (V): HA 3.790 3.790 4.319 -0.529 RESID 76 (V): CA 65.100 65.100 63.886 1.214 RESID 76 (V): CB 31.300 31.300 31.167 0.133 RESID 76 (V): H 8.100 8.100 8.262 -0.162 RESID 77 (G): C 175.900 175.900 175.509 0.391 RESID 77 (G): CA 46.400 46.400 46.200 0.200 RESID 78 (N): N 119.300 119.300 117.952 1.348 RESID 78 (N): HA 4.600 4.600 4.832 -0.232 RESID 78 (N): C 176.700 176.700 174.721 1.979 RESID 78 (N): CA 54.500 54.500 54.349 0.151 RESID 78 (N): CB 37.300 37.300 40.514 -3.214 RESID 78 (N): H 8.200 8.200 7.757 0.443 RESID 79 (C): N 117.200 117.200 115.740 1.460 RESID 79 (C): HA 5.400 5.400 4.803 0.597 RESID 79 (C): C 175.800 175.800 172.891 2.909 RESID 79 (C): CA 53.500 53.500 56.061 -2.561 RESID 79 (C): CB 39.300 39.300 30.571 8.729 RESID 79 (C): H 8.330 8.330 7.592 0.738 RESID 80 (A): N 125.000 125.000 124.487 0.513 RESID 80 (A): HA 4.150 4.150 4.701 -0.551 RESID 80 (A): C 179.900 179.900 177.599 2.301 RESID 80 (A): CA 56.200 56.200 50.483 5.716 RESID 80 (A): CB 18.200 18.200 19.051 -0.851 RESID 80 (A): H 7.700 7.700 8.528 -0.828 RESID 81 (E): N 118.900 118.900 126.244 -7.344 RESID 81 (E): HA 3.950 3.950 3.674 0.276 RESID 81 (E): CA 59.000 59.000 59.496 -0.496 RESID 81 (E): CB 28.900 28.900 29.315 -0.415 RESID 81 (E): H 8.920 8.920 8.909 0.011 RESID 82 (H): C 178.500 178.500 176.675 1.825 RESID 82 (H): CA 56.100 56.100 58.340 -2.240 RESID 83 (M): N 118.800 118.800 117.605 1.195 RESID 83 (M): C 177.200 177.200 178.433 -1.233 RESID 83 (M): CA 58.900 58.900 57.652 1.248 RESID 83 (M): CB 31.300 31.300 32.524 -1.224 RESID 83 (M): H 7.460 7.460 7.669 -0.209 RESID 84 (R): N 119.500 119.500 119.685 -0.185 RESID 84 (R): HA 3.910 3.910 3.887 0.023 RESID 84 (R): C 178.600 178.600 178.294 0.306 RESID 84 (R): CA 59.900 59.900 58.365 1.535 RESID 84 (R): CB 29.500 29.500 28.656 0.844 RESID 84 (R): H 8.220 8.220 8.298 -0.078 RESID 85 (R): N 117.900 117.900 120.417 -2.517 RESID 85 (R): HA 3.920 3.920 4.225 -0.305 RESID 85 (R): C 179.700 179.700 178.421 1.279 RESID 85 (R): CA 59.500 59.500 60.198 -0.698 RESID 85 (R): CB 30.000 30.000 30.270 -0.270 RESID 85 (R): H 8.100 8.100 8.131 -0.031 RESID 86 (F): N 119.700 119.700 118.316 1.384 RESID 86 (F): HA 4.350 4.350 4.302 0.048 RESID 86 (F): C 175.600 175.600 177.759 -2.159 RESID 86 (F): CA 61.100 61.100 61.072 0.028 RESID 86 (F): CB 37.800 37.800 38.872 -1.072 RESID 86 (F): H 7.930 7.930 7.663 0.267 RESID 87 (L): N 120.400 120.400 120.217 0.183 RESID 87 (L): HA 3.710 3.710 3.979 -0.269 RESID 87 (L): C 179.200 179.200 178.551 0.649 RESID 87 (L): CA 57.700 57.700 58.167 -0.467 RESID 87 (L): CB 40.300 40.300 41.831 -1.531 RESID 87 (L): H 8.640 8.640 7.452 1.188 RESID 88 (Q): N 118.200 118.200 119.146 -0.946 RESID 88 (Q): HA 4.040 4.040 4.134 -0.094 RESID 88 (Q): C 178.000 178.000 178.908 -0.908 RESID 88 (Q): CA 58.700 58.700 58.975 -0.275 RESID 88 (Q): CB 28.000 28.000 28.217 -0.217 RESID 88 (Q): H 8.380 8.380 8.391 -0.011 RESID 89 (C): N 119.000 119.000 117.472 1.528 RESID 89 (C): HA 4.050 4.050 4.313 -0.263 RESID 89 (C): C 176.600 176.600 177.265 -0.665 RESID 89 (C): CA 60.100 60.100 62.463 -2.363 RESID 89 (C): CB 39.500 39.500 25.620 13.880 RESID 89 (C): H 7.390 7.390 8.560 -1.170 RESID 90 (A): N 122.900 122.900 121.500 1.400 RESID 90 (A): HA 3.910 3.910 4.092 -0.182 RESID 90 (A): C 179.200 179.200 178.538 0.662 RESID 90 (A): CA 54.700 54.700 54.718 -0.018 RESID 90 (A): CB 17.800 17.800 18.314 -0.514 RESID 90 (A): H 8.410 8.410 7.726 0.684 RESID 91 (E): N 115.800 115.800 118.331 -2.531 RESID 91 (E): HA 4.150 4.150 4.109 0.041 RESID 91 (E): C 177.400 177.400 178.456 -1.056 RESID 91 (E): CA 57.900 57.900 58.019 -0.119 RESID 91 (E): CB 29.400 29.400 29.759 -0.359 RESID 91 (E): H 7.880 7.880 7.682 0.198 RESID 92 (Q): N 115.500 115.500 118.935 -3.435 RESID 92 (Q): HA 4.290 4.290 4.206 0.084 RESID 92 (Q): C 176.600 176.600 177.135 -0.535 RESID 92 (Q): CA 56.300 56.300 57.312 -1.012 RESID 92 (Q): CB 28.900 28.900 29.377 -0.477 RESID 92 (Q): H 7.450 7.450 8.162 -0.712 N HA C CA CB H RESID 13 (G): -0.476 ----- 0.714 1.535 ----- -0.863 RESID 14 (R): 1.746 -0.116 2.021 0.706 0.117 -0.176 RESID 15 (E): 2.275 -0.047 -0.495 2.686 -0.434 1.447 RESID 16 (L): -1.371 ----- ----- 2.219 ----- -0.024 RESID 17 (E): ----- -0.416 -1.824 0.650 -0.867 ----- RESID 18 (Q): -1.405 -0.077 -0.567 0.163 -0.488 0.355 RESID 19 (Y): 2.321 0.692 -0.553 3.639 2.306 0.228 RESID 20 (G): -2.361 ----- 0.851 0.532 ----- 0.698 RESID 21 (Q): 0.229 -0.082 -0.202 0.511 -1.075 0.332 RESID 22 (C): 2.495 0.108 -1.294 -2.639 13.044 0.105 RESID 23 (V): 0.222 -0.290 -0.264 0.412 -2.255 -0.022 RESID 24 (A): -3.391 0.092 -0.217 -0.500 -0.534 -0.110 RESID 25 (A): -4.752 0.164 -0.038 -1.301 -0.419 -0.447 RESID 26 (K): 5.479 ----- ----- 4.839 -2.491 0.020 RESID 27 (P): ----- -0.139 -1.223 0.330 -0.475 ----- RESID 28 (E): -3.658 0.167 -2.402 -1.066 1.305 -0.111 RESID 29 (S): -5.257 0.251 0.623 -2.178 1.073 -0.710 RESID 30 (W): 1.852 ----- -0.636 -1.066 0.667 0.083 RESID 31 (Q): 6.072 0.081 -1.596 1.929 -2.579 0.555 RESID 32 (R): -3.373 0.180 0.491 -2.164 1.074 -0.267 RESID 33 (D): -1.391 -0.512 0.479 0.593 -1.030 0.529 RESID 34 (C): -5.720 0.570 1.117 -5.035 14.005 0.506 RESID 35 (H): -0.222 -0.171 1.026 0.713 -0.143 -0.680 RESID 36 (Y): -0.694 -0.066 -0.478 -0.868 -1.548 0.499 RESID 37 (L): 2.769 0.163 0.408 -2.064 0.602 -1.318 RESID 38 (K): 5.500 ----- 0.681 -0.056 -1.295 0.050 RESID 39 (M): 0.480 -0.151 0.589 -0.584 -2.396 0.342 RESID 40 (S): -0.664 -0.006 0.879 -0.999 -0.849 -0.111 RESID 41 (I): 4.113 -0.323 0.246 1.672 0.298 -0.785 RESID 42 (A): 0.389 0.201 0.588 -0.140 -0.800 -0.258 RESID 43 (Q): 0.194 -0.150 0.593 0.053 -1.180 0.495 RESID 44 (C): 0.596 -0.135 -1.254 -1.496 13.889 -0.088 RESID 45 (T): -3.844 ----- -0.654 -0.661 0.176 1.030 RESID 46 (S): -4.349 0.108 -0.406 -0.756 0.798 0.199 RESID 47 (S): -1.450 0.092 ----- -1.589 1.036 0.200 RESID 52 (R): ----- 0.645 0.609 1.041 ----- ----- RESID 53 (Q): -0.814 ----- -2.952 1.188 ----- -0.450 RESID 54 (I): 7.906 -0.708 0.464 2.836 -0.038 0.336 RESID 55 (R): -2.601 0.283 0.082 1.010 1.476 0.557 RESID 56 (Q): -1.963 ----- 1.425 -0.077 0.256 0.009 RESID 57 (A): 1.592 0.001 1.012 0.807 -0.138 1.104 RESID 58 (C): -3.101 0.580 0.560 -6.342 15.223 0.793 RESID 59 (A): -1.701 -0.049 0.866 3.624 -1.113 -0.862 RESID 60 (Q): -3.658 0.349 ----- 0.817 -1.684 0.221 RESID 61 (P): ----- ----- 1.983 0.559 -0.206 ----- RESID 62 (F): 1.693 0.006 -0.430 1.559 -0.643 0.343 RESID 63 (E): -0.487 0.064 1.019 0.058 -1.309 0.506 RESID 64 (A): -1.705 -0.047 0.585 -0.323 0.198 0.857 RESID 65 (F): 3.837 0.176 -2.209 0.279 0.169 0.851 RESID 66 (E): -1.288 0.194 -0.314 0.975 -0.054 0.626 RESID 67 (E): -0.118 -0.163 -0.920 -0.022 -1.005 -0.047 RESID 68 (C): 0.058 -0.075 0.586 -3.173 12.486 -0.249 RESID 69 (L): 2.834 -0.533 0.495 0.198 -0.627 0.338 RESID 70 (R): -1.466 0.047 0.625 -0.216 -0.142 -0.178 RESID 71 (Q): 1.396 -0.161 -0.190 0.033 -1.649 -0.078 RESID 72 (N): -0.121 -0.015 -0.013 0.324 0.688 -0.379 RESID 73 (E): -2.795 0.081 0.246 -0.359 -0.716 -0.063 RESID 74 (A): -0.247 -0.067 -1.451 0.296 0.198 0.332 RESID 75 (A): 2.033 -0.266 -0.866 -0.707 -1.685 0.276 RESID 76 (V): -0.717 -0.529 ----- 1.214 0.133 -0.162 RESID 77 (G): ----- ----- 0.391 0.200 ----- ----- RESID 78 (N): 1.348 -0.232 1.979 0.151 -3.214 0.443 RESID 79 (C): 1.460 0.597 2.909 -2.561 8.729 0.738 RESID 80 (A): 0.513 -0.551 2.301 5.716 -0.851 -0.828 RESID 81 (E): -7.344 0.276 ----- -0.496 -0.415 0.011 RESID 82 (H): ----- ----- 1.825 -2.240 ----- ----- RESID 83 (M): 1.195 ----- -1.233 1.248 -1.224 -0.209 RESID 84 (R): -0.185 0.023 0.306 1.535 0.844 -0.078 RESID 85 (R): -2.517 -0.305 1.279 -0.698 -0.270 -0.031 RESID 86 (F): 1.384 0.048 -2.159 0.028 -1.072 0.267 RESID 87 (L): 0.183 -0.269 0.649 -0.467 -1.531 1.188 RESID 88 (Q): -0.946 -0.094 -0.908 -0.275 -0.217 -0.011 RESID 89 (C): 1.528 -0.263 -0.665 -2.363 13.880 -1.170 RESID 90 (A): 1.400 -0.182 0.662 -0.018 -0.514 0.684 RESID 91 (E): -2.531 0.041 -1.056 -0.119 -0.359 0.198 RESID 92 (Q): -3.435 0.084 -0.535 -1.012 -0.477 -0.712 DATA CS_STAT_INFO N RMS: 2.835 ppm Count: 71 Average Difference: 0.297 +/- 2.839 ppm DATA CS_STAT_INFO HA RMS: 0.287 ppm Count: 65 Average Difference: 0.021 +/- 0.288 ppm DATA CS_STAT_INFO C RMS: 1.147 ppm Count: 71 Average Difference: -0.081 +/- 1.152 ppm DATA CS_STAT_INFO CA RMS: 1.908 ppm Count: 77 Average Difference: 0.034 +/- 1.921 ppm DATA CS_STAT_INFO CB RMS: 4.366 ppm Count: 70 Average Difference: -0.983 +/- 4.285 ppm DATA CS_STAT_INFO HN RMS: 0.553 ppm Count: 71 Average Difference: -0.089 +/- 0.549 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 12 (C): N 117.500 117.500 121.965 -4.465 RESID 12 (C): C 175.500 175.500 176.451 -0.951 RESID 12 (C): CA 53.700 53.700 58.526 -4.826 RESID 12 (C): CB 36.700 36.700 30.463 6.237 RESID 12 (C): H 8.280 8.280 9.012 -0.732 RESID 13 (G): N 108.700 108.700 110.650 -1.950 RESID 13 (G): C 176.600 176.600 175.403 1.197 RESID 13 (G): CA 47.900 47.900 47.548 0.352 RESID 13 (G): H 8.080 8.080 9.061 -0.981 RESID 14 (R): N 123.300 123.300 119.775 3.525 RESID 14 (R): HA 3.960 3.960 4.307 -0.347 RESID 14 (R): C 179.300 179.300 177.857 1.443 RESID 14 (R): CA 59.200 59.200 57.990 1.210 RESID 14 (R): CB 29.100 29.100 28.893 0.207 RESID 14 (R): H 8.630 8.630 8.561 0.069 RESID 15 (E): N 121.900 121.900 121.387 0.513 RESID 15 (E): HA 4.170 4.170 4.187 -0.017 RESID 15 (E): C 177.900 177.900 177.610 0.290 RESID 15 (E): CA 61.100 61.100 59.157 1.943 RESID 15 (E): CB 28.200 28.200 29.419 -1.220 RESID 15 (E): H 9.670 9.670 7.927 1.743 RESID 16 (L): N 119.400 119.400 120.559 -1.159 RESID 16 (L): CA 59.900 59.900 57.034 2.866 RESID 16 (L): H 8.090 8.090 7.910 0.180 RESID 17 (E): HA 3.680 3.680 3.995 -0.315 RESID 17 (E): C 177.200 177.200 179.195 -1.995 RESID 17 (E): CA 59.300 59.300 59.920 -0.620 RESID 17 (E): CB 29.000 29.000 29.639 -0.639 RESID 18 (Q): N 118.500 118.500 118.735 -0.235 RESID 18 (Q): HA 4.040 4.040 4.152 -0.112 RESID 18 (Q): C 177.200 177.200 178.394 -1.194 RESID 18 (Q): CA 59.000 59.000 58.209 0.791 RESID 18 (Q): CB 28.700 28.700 28.967 -0.267 RESID 18 (Q): H 8.560 8.560 7.782 0.778 RESID 19 (Y): N 120.700 120.700 120.975 -0.275 RESID 19 (Y): HA 4.280 4.280 4.386 -0.106 RESID 19 (Y): C 176.600 176.600 177.927 -1.327 RESID 19 (Y): CA 62.100 62.100 60.645 1.455 RESID 19 (Y): CB 38.900 38.900 38.323 0.577 RESID 19 (Y): H 8.120 8.120 8.616 -0.496 RESID 20 (G): N 105.600 105.600 106.370 -0.770 RESID 20 (G): C 176.700 176.700 175.864 0.836 RESID 20 (G): CA 47.100 47.100 46.274 0.826 RESID 20 (G): H 8.390 8.390 7.644 0.746 RESID 21 (Q): N 120.300 120.300 121.608 -1.308 RESID 21 (Q): HA 4.050 4.050 4.093 -0.043 RESID 21 (Q): C 178.000 178.000 178.056 -0.056 RESID 21 (Q): CA 58.600 58.600 59.314 -0.714 RESID 21 (Q): CB 27.600 27.600 28.947 -1.347 RESID 21 (Q): H 8.130 8.130 7.647 0.483 RESID 22 (C): N 121.500 121.500 117.549 3.951 RESID 22 (C): HA 4.280 4.280 4.502 -0.222 RESID 22 (C): C 175.400 175.400 177.537 -2.137 RESID 22 (C): CA 60.600 60.600 62.937 -2.337 RESID 22 (C): CB 39.900 39.900 26.419 13.481 RESID 22 (C): H 7.610 7.610 8.174 -0.564 RESID 23 (V): N 119.900 119.900 118.682 1.218 RESID 23 (V): HA 3.790 3.790 4.169 -0.379 RESID 23 (V): C 177.100 177.100 177.287 -0.187 RESID 23 (V): CA 65.900 65.900 64.710 1.190 RESID 23 (V): CB 29.300 29.300 31.473 -2.173 RESID 23 (V): H 8.040 8.040 7.239 0.801 RESID 24 (A): N 117.400 117.400 122.098 -4.698 RESID 24 (A): HA 4.100 4.100 4.113 -0.013 RESID 24 (A): C 178.600 178.600 178.895 -0.295 RESID 24 (A): CA 54.100 54.100 54.544 -0.444 RESID 24 (A): CB 17.900 17.900 18.576 -0.676 RESID 24 (A): H 7.430 7.430 7.510 -0.080 RESID 25 (A): N 116.100 116.100 120.744 -4.644 RESID 25 (A): HA 4.330 4.330 4.147 0.183 RESID 25 (A): C 178.100 178.100 178.096 0.004 RESID 25 (A): CA 52.600 52.600 53.843 -1.243 RESID 25 (A): CB 19.100 19.100 19.518 -0.418 RESID 25 (A): H 7.120 7.120 7.993 -0.873 RESID 26 (K): N 119.200 119.200 113.587 5.613 RESID 26 (K): CA 58.700 58.700 53.297 5.403 RESID 26 (K): CB 32.100 32.100 33.938 -1.837 RESID 26 (K): H 7.560 7.560 7.406 0.154 RESID 27 (P): HA 4.210 4.210 4.314 -0.104 RESID 27 (P): C 177.000 177.000 178.344 -1.344 RESID 27 (P): CA 65.900 65.900 65.430 0.470 RESID 27 (P): CB 31.600 31.600 32.064 -0.464 RESID 28 (E): N 114.600 114.600 118.029 -3.429 RESID 28 (E): HA 4.450 4.450 4.252 0.198 RESID 28 (E): C 176.100 176.100 178.259 -2.159 RESID 28 (E): CA 57.200 57.200 58.476 -1.276 RESID 28 (E): CB 29.600 29.600 28.492 1.108 RESID 28 (E): H 8.770 8.770 8.738 0.032 RESID 29 (S): N 111.000 111.000 115.650 -4.650 RESID 29 (S): HA 4.510 4.510 4.274 0.236 RESID 29 (S): C 176.600 176.600 175.807 0.793 RESID 29 (S): CA 58.500 58.500 60.347 -1.847 RESID 29 (S): CB 63.800 63.800 62.438 1.362 RESID 29 (S): H 7.750 7.750 8.317 -0.567 RESID 30 (W): N 125.000 125.000 124.326 0.674 RESID 30 (W): C 177.200 177.200 177.723 -0.523 RESID 30 (W): CA 60.000 60.000 60.858 -0.857 RESID 30 (W): CB 29.500 29.500 28.598 0.902 RESID 30 (W): H 7.820 7.820 7.549 0.271 RESID 31 (Q): N 123.600 123.600 116.278 7.322 RESID 31 (Q): HA 4.450 4.450 3.614 0.836 RESID 31 (Q): C 176.800 176.800 176.891 -0.091 RESID 31 (Q): CA 59.900 59.900 57.307 2.593 RESID 31 (Q): CB 26.500 26.500 28.399 -1.899 RESID 31 (Q): H 8.240 8.240 7.475 0.765 RESID 32 (R): N 115.900 115.900 117.923 -2.023 RESID 32 (R): HA 4.280 4.280 3.963 0.317 RESID 32 (R): C 178.900 178.900 178.402 0.498 RESID 32 (R): CA 57.400 57.400 58.933 -1.533 RESID 32 (R): CB 31.300 31.300 30.363 0.937 RESID 32 (R): H 7.450 7.450 7.375 0.075 RESID 33 (D): N 117.700 117.700 118.896 -1.196 RESID 33 (D): HA 4.140 4.140 4.508 -0.368 RESID 33 (D): C 177.600 177.600 177.019 0.581 RESID 33 (D): CA 57.200 57.200 56.264 0.936 RESID 33 (D): CB 40.900 40.900 41.174 -0.274 RESID 33 (D): H 8.760 8.760 8.355 0.405 RESID 34 (C): N 113.300 113.300 115.989 -2.689 RESID 34 (C): HA 5.400 5.400 4.518 0.882 RESID 34 (C): C 175.800 175.800 174.225 1.575 RESID 34 (C): CA 53.100 53.100 56.527 -3.427 RESID 34 (C): CB 39.500 39.500 25.727 13.774 RESID 34 (C): H 8.260 8.260 7.650 0.610 RESID 35 (H): N 124.200 124.200 125.271 -1.071 RESID 35 (H): HA 4.350 4.350 4.185 0.165 RESID 35 (H): C 177.400 177.400 175.891 1.509 RESID 35 (H): CA 61.000 61.000 58.910 2.091 RESID 35 (H): CB 30.600 30.600 30.939 -0.339 RESID 35 (H): H 7.520 7.520 8.017 -0.497 RESID 36 (Y): N 117.100 117.100 115.986 1.114 RESID 36 (Y): HA 4.300 4.300 4.300 -0.000 RESID 36 (Y): C 177.700 177.700 176.959 0.741 RESID 36 (Y): CA 60.600 60.600 59.571 1.029 RESID 36 (Y): CB 36.200 36.200 37.127 -0.927 RESID 36 (Y): H 8.930 8.930 7.866 1.064 RESID 37 (L): N 122.000 122.000 119.236 2.764 RESID 37 (L): HA 4.170 4.170 4.201 -0.031 RESID 37 (L): C 179.400 179.400 178.964 0.436 RESID 37 (L): CA 56.500 56.500 57.112 -0.612 RESID 37 (L): CB 42.400 42.400 41.355 1.045 RESID 37 (L): H 6.940 6.940 7.781 -0.841 RESID 38 (K): N 125.300 125.300 120.467 4.833 RESID 38 (K): C 179.600 179.600 178.349 1.251 RESID 38 (K): CA 59.600 59.600 59.065 0.535 RESID 38 (K): CB 31.000 31.000 31.766 -0.766 RESID 38 (K): H 7.880 7.880 7.786 0.094 RESID 39 (M): N 117.600 117.600 117.882 -0.282 RESID 39 (M): HA 4.120 4.120 4.357 -0.237 RESID 39 (M): C 178.900 178.900 178.406 0.494 RESID 39 (M): CA 57.200 57.200 58.065 -0.865 RESID 39 (M): CB 30.000 30.000 32.836 -2.836 RESID 39 (M): H 8.090 8.090 7.706 0.384 RESID 40 (S): N 115.900 115.900 116.885 -0.985 RESID 40 (S): HA 4.290 4.290 4.375 -0.085 RESID 40 (S): C 177.400 177.400 176.702 0.698 RESID 40 (S): CA 61.700 61.700 61.749 -0.049 RESID 40 (S): CB 62.500 62.500 63.549 -1.049 RESID 40 (S): H 7.600 7.600 7.649 -0.049 RESID 41 (I): N 121.900 121.900 119.632 2.268 RESID 41 (I): HA 3.540 3.540 3.865 -0.325 RESID 41 (I): C 177.500 177.500 177.169 0.331 RESID 41 (I): CA 66.100 66.100 64.086 2.014 RESID 41 (I): CB 37.900 37.900 37.086 0.814 RESID 41 (I): H 7.540 7.540 8.297 -0.757 RESID 42 (A): N 122.600 122.600 121.934 0.666 RESID 42 (A): HA 4.180 4.180 3.935 0.245 RESID 42 (A): C 180.200 180.200 179.720 0.480 RESID 42 (A): CA 54.800 54.800 55.231 -0.431 RESID 42 (A): CB 17.300 17.300 18.186 -0.886 RESID 42 (A): H 7.420 7.420 7.720 -0.300 RESID 43 (Q): N 118.400 118.400 117.385 1.015 RESID 43 (Q): HA 3.970 3.970 4.058 -0.088 RESID 43 (Q): C 178.500 178.500 177.172 1.328 RESID 43 (Q): CA 58.700 58.700 58.178 0.522 RESID 43 (Q): CB 27.800 27.800 28.885 -1.085 RESID 43 (Q): H 8.290 8.290 7.809 0.481 RESID 44 (C): N 119.500 119.500 117.280 2.220 RESID 44 (C): HA 4.090 4.090 4.208 -0.118 RESID 44 (C): C 176.500 176.500 177.685 -1.185 RESID 44 (C): CA 60.300 60.300 61.215 -0.916 RESID 44 (C): CB 39.900 39.900 26.565 13.335 RESID 44 (C): H 7.590 7.590 7.718 -0.128 RESID 45 (T): N 113.000 113.000 114.279 -1.279 RESID 45 (T): C 175.900 175.900 175.783 0.117 RESID 45 (T): CA 65.400 65.400 64.937 0.463 RESID 45 (T): CB 68.800 68.800 68.426 0.374 RESID 45 (T): H 8.810 8.810 7.720 1.090 RESID 46 (S): N 113.200 113.200 116.770 -3.570 RESID 46 (S): HA 4.380 4.380 4.415 -0.035 RESID 46 (S): C 175.600 175.600 174.319 1.281 RESID 46 (S): CA 60.000 60.000 58.646 1.354 RESID 46 (S): CB 63.900 63.900 62.835 1.065 RESID 46 (S): H 7.890 7.890 7.568 0.322 RESID 47 (S): N 114.100 114.100 116.236 -2.136 RESID 47 (S): HA 4.390 4.390 4.348 0.042 RESID 47 (S): CA 59.100 59.100 59.399 -0.299 RESID 47 (S): CB 64.800 64.800 64.015 0.785 RESID 47 (S): H 7.770 7.770 7.482 0.288 RESID 52 (R): HA 4.590 4.590 4.012 0.578 RESID 52 (R): C 178.500 178.500 178.122 0.378 RESID 52 (R): CA 60.000 60.000 59.367 0.633 RESID 53 (Q): N 117.700 117.700 117.613 0.087 RESID 53 (Q): C 175.000 175.000 178.159 -3.159 RESID 53 (Q): CA 60.200 60.200 59.457 0.743 RESID 53 (Q): H 8.110 8.110 8.588 -0.478 RESID 54 (I): N 121.200 121.200 118.429 2.771 RESID 54 (I): HA 3.320 3.320 3.939 -0.619 RESID 54 (I): C 178.700 178.700 178.236 0.464 RESID 54 (I): CA 66.000 66.000 62.511 3.489 RESID 54 (I): CB 37.700 37.700 36.660 1.040 RESID 54 (I): H 7.820 7.820 7.414 0.406 RESID 55 (R): N 118.900 118.900 120.640 -1.740 RESID 55 (R): HA 4.310 4.310 3.948 0.362 RESID 55 (R): C 178.600 178.600 177.514 1.086 RESID 55 (R): CA 59.900 59.900 58.807 1.093 RESID 55 (R): CB 31.500 31.500 30.093 1.407 RESID 55 (R): H 8.250 8.250 7.995 0.255 RESID 56 (Q): N 115.800 115.800 116.836 -1.036 RESID 56 (Q): C 178.100 178.100 176.973 1.127 RESID 56 (Q): CA 58.000 58.000 57.900 0.100 RESID 56 (Q): CB 28.800 28.800 29.143 -0.343 RESID 56 (Q): H 7.920 7.920 8.074 -0.154 RESID 57 (A): N 121.600 121.600 120.932 0.668 RESID 57 (A): HA 4.180 4.180 4.219 -0.039 RESID 57 (A): C 179.600 179.600 178.423 1.177 RESID 57 (A): CA 54.500 54.500 53.776 0.724 RESID 57 (A): CB 18.900 18.900 18.950 -0.050 RESID 57 (A): H 8.490 8.490 7.375 1.115 RESID 58 (C): N 114.000 114.000 116.638 -2.638 RESID 58 (C): HA 5.130 5.130 4.476 0.654 RESID 58 (C): C 175.000 175.000 174.934 0.066 RESID 58 (C): CA 52.700 52.700 59.645 -6.945 RESID 58 (C): CB 39.800 39.800 24.369 15.431 RESID 58 (C): H 8.370 8.370 8.224 0.146 RESID 59 (A): N 124.900 124.900 128.199 -3.299 RESID 59 (A): HA 4.270 4.270 4.337 -0.067 RESID 59 (A): C 179.200 179.200 178.373 0.827 RESID 59 (A): CA 56.500 56.500 52.904 3.596 RESID 59 (A): CB 18.800 18.800 19.914 -1.114 RESID 59 (A): H 7.200 7.200 8.284 -1.084 RESID 60 (Q): N 115.800 115.800 119.793 -3.993 RESID 60 (Q): HA 4.480 4.480 4.055 0.425 RESID 60 (Q): CA 61.200 61.200 61.252 -0.052 RESID 60 (Q): CB 24.700 24.700 26.929 -2.229 RESID 60 (Q): H 9.040 9.040 8.850 0.190 RESID 61 (P): C 179.700 179.700 177.586 2.114 RESID 61 (P): CA 65.600 65.600 65.174 0.426 RESID 61 (P): CB 30.800 30.800 31.180 -0.380 RESID 62 (F): N 120.500 120.500 118.684 1.816 RESID 62 (F): HA 4.280 4.280 4.300 -0.020 RESID 62 (F): C 176.400 176.400 176.925 -0.525 RESID 62 (F): CA 62.400 62.400 60.928 1.472 RESID 62 (F): CB 38.600 38.600 39.284 -0.684 RESID 62 (F): H 8.500 8.500 8.060 0.440 RESID 63 (E): N 120.200 120.200 119.939 0.261 RESID 63 (E): HA 4.030 4.030 3.866 0.164 RESID 63 (E): C 179.300 179.300 178.285 1.015 RESID 63 (E): CA 59.200 59.200 59.149 0.051 RESID 63 (E): CB 28.500 28.500 29.736 -1.236 RESID 63 (E): H 8.900 8.900 8.436 0.464 RESID 64 (A): N 120.600 120.600 122.199 -1.599 RESID 64 (A): HA 3.870 3.870 3.903 -0.033 RESID 64 (A): C 180.500 180.500 179.642 0.858 RESID 64 (A): CA 54.700 54.700 54.916 -0.216 RESID 64 (A): CB 18.100 18.100 18.104 -0.004 RESID 64 (A): H 8.150 8.150 7.196 0.954 RESID 65 (F): N 120.000 120.000 116.887 3.113 RESID 65 (F): HA 4.320 4.320 4.098 0.222 RESID 65 (F): C 175.400 175.400 177.918 -2.518 RESID 65 (F): CA 59.800 59.800 59.817 -0.017 RESID 65 (F): CB 38.000 38.000 37.582 0.418 RESID 65 (F): H 7.810 7.810 6.944 0.866 RESID 66 (E): N 119.400 119.400 118.594 0.806 RESID 66 (E): HA 4.170 4.170 3.902 0.268 RESID 66 (E): C 178.800 178.800 178.763 0.037 RESID 66 (E): CA 60.200 60.200 59.036 1.164 RESID 66 (E): CB 29.100 29.100 29.191 -0.091 RESID 66 (E): H 8.330 8.330 7.705 0.625 RESID 67 (E): N 118.600 118.600 119.189 -0.589 RESID 67 (E): HA 3.970 3.970 4.167 -0.197 RESID 67 (E): C 177.700 177.700 178.450 -0.750 RESID 67 (E): CA 58.800 58.800 58.681 0.118 RESID 67 (E): CB 28.700 28.700 29.762 -1.062 RESID 67 (E): H 8.240 8.240 7.841 0.399 RESID 68 (C): N 119.100 119.100 119.117 -0.017 RESID 68 (C): HA 4.080 4.080 4.230 -0.150 RESID 68 (C): C 177.900 177.900 177.390 0.510 RESID 68 (C): CA 60.600 60.600 63.383 -2.783 RESID 68 (C): CB 39.000 39.000 26.548 12.452 RESID 68 (C): H 7.580 7.580 7.753 -0.173 RESID 69 (L): N 122.000 122.000 118.841 3.159 RESID 69 (L): HA 3.700 3.700 4.232 -0.532 RESID 69 (L): C 179.300 179.300 178.704 0.596 RESID 69 (L): CA 57.600 57.600 57.029 0.571 RESID 69 (L): CB 41.000 41.000 41.502 -0.502 RESID 69 (L): H 8.090 8.090 7.783 0.307 RESID 70 (R): N 117.400 117.400 118.602 -1.202 RESID 70 (R): HA 4.010 4.010 3.980 0.030 RESID 70 (R): C 178.500 178.500 177.758 0.742 RESID 70 (R): CA 58.700 58.700 58.970 -0.270 RESID 70 (R): CB 30.100 30.100 29.979 0.121 RESID 70 (R): H 7.600 7.600 7.554 0.046 RESID 71 (Q): N 115.800 115.800 116.137 -0.337 RESID 71 (Q): HA 4.290 4.290 4.396 -0.106 RESID 71 (Q): C 176.200 176.200 176.405 -0.205 RESID 71 (Q): CA 56.400 56.400 56.806 -0.406 RESID 71 (Q): CB 29.200 29.200 30.644 -1.444 RESID 71 (Q): H 7.580 7.580 7.825 -0.245 RESID 72 (N): N 118.600 118.600 120.495 -1.895 RESID 72 (N): HA 4.990 4.990 4.953 0.037 RESID 72 (N): C 174.800 174.800 175.112 -0.312 RESID 72 (N): CA 53.000 53.000 52.772 0.228 RESID 72 (N): CB 39.800 39.800 38.182 1.617 RESID 72 (N): H 7.750 7.750 8.369 -0.619 RESID 73 (E): N 120.200 120.200 120.660 -0.460 RESID 73 (E): HA 3.960 3.960 4.059 -0.099 RESID 73 (E): C 176.800 176.800 177.066 -0.266 RESID 73 (E): CA 59.200 59.200 58.707 0.493 RESID 73 (E): CB 29.100 29.100 29.287 -0.187 RESID 73 (E): H 7.950 7.950 8.263 -0.313 RESID 74 (A): N 119.200 119.200 121.472 -2.272 RESID 74 (A): HA 4.360 4.360 4.382 -0.022 RESID 74 (A): C 175.400 175.400 178.009 -2.609 RESID 74 (A): CA 52.100 52.100 53.225 -1.125 RESID 74 (A): CB 18.200 18.200 18.620 -0.420 RESID 74 (A): H 8.320 8.320 8.291 0.029 RESID 75 (A): N 124.400 124.400 121.361 3.039 RESID 75 (A): HA 4.380 4.380 4.488 -0.108 RESID 75 (A): C 177.200 177.200 177.548 -0.348 RESID 75 (A): CA 51.400 51.400 51.444 -0.044 RESID 75 (A): CB 18.000 18.000 17.334 0.666 RESID 75 (A): H 7.900 7.900 7.899 0.001 RESID 76 (V): N 118.400 118.400 118.401 -0.001 RESID 76 (V): HA 3.790 3.790 4.203 -0.413 RESID 76 (V): CA 65.100 65.100 63.551 1.549 RESID 76 (V): CB 31.300 31.300 31.308 -0.008 RESID 76 (V): H 8.100 8.100 7.338 0.762 RESID 77 (G): C 175.900 175.900 175.154 0.746 RESID 77 (G): CA 46.400 46.400 46.823 -0.423 RESID 78 (N): N 119.300 119.300 118.329 0.971 RESID 78 (N): HA 4.600 4.600 4.816 -0.216 RESID 78 (N): C 176.700 176.700 174.842 1.858 RESID 78 (N): CA 54.500 54.500 53.265 1.235 RESID 78 (N): CB 37.300 37.300 40.045 -2.745 RESID 78 (N): H 8.200 8.200 7.882 0.318 RESID 79 (C): N 117.200 117.200 119.935 -2.735 RESID 79 (C): HA 5.400 5.400 4.722 0.678 RESID 79 (C): C 175.800 175.800 172.795 3.005 RESID 79 (C): CA 53.500 53.500 57.367 -3.867 RESID 79 (C): CB 39.300 39.300 28.732 10.568 RESID 79 (C): H 8.330 8.330 7.694 0.636 RESID 80 (A): N 125.000 125.000 128.015 -3.015 RESID 80 (A): HA 4.150 4.150 4.661 -0.511 RESID 80 (A): C 179.900 179.900 176.921 2.979 RESID 80 (A): CA 56.200 56.200 51.172 5.028 RESID 80 (A): CB 18.200 18.200 20.481 -2.281 RESID 80 (A): H 7.700 7.700 8.514 -0.814 RESID 81 (E): N 118.900 118.900 125.331 -6.431 RESID 81 (E): HA 3.950 3.950 4.024 -0.074 RESID 81 (E): CA 59.000 59.000 58.509 0.491 RESID 81 (E): CB 28.900 28.900 29.558 -0.658 RESID 81 (E): H 8.920 8.920 8.883 0.037 RESID 82 (H): C 178.500 178.500 176.477 2.023 RESID 82 (H): CA 56.100 56.100 57.683 -1.583 RESID 83 (M): N 118.800 118.800 118.808 -0.008 RESID 83 (M): C 177.200 177.200 177.923 -0.723 RESID 83 (M): CA 58.900 58.900 57.596 1.304 RESID 83 (M): CB 31.300 31.300 32.656 -1.356 RESID 83 (M): H 7.460 7.460 8.173 -0.713 RESID 84 (R): N 119.500 119.500 117.987 1.513 RESID 84 (R): HA 3.910 3.910 3.953 -0.043 RESID 84 (R): C 178.600 178.600 178.119 0.481 RESID 84 (R): CA 59.900 59.900 58.994 0.906 RESID 84 (R): CB 29.500 29.500 29.387 0.113 RESID 84 (R): H 8.220 8.220 7.674 0.546 RESID 85 (R): N 117.900 117.900 118.993 -1.093 RESID 85 (R): HA 3.920 3.920 3.805 0.115 RESID 85 (R): C 179.700 179.700 178.568 1.132 RESID 85 (R): CA 59.500 59.500 60.237 -0.737 RESID 85 (R): CB 30.000 30.000 29.903 0.097 RESID 85 (R): H 8.100 8.100 7.464 0.636 RESID 86 (F): N 119.700 119.700 117.814 1.886 RESID 86 (F): HA 4.350 4.350 4.429 -0.079 RESID 86 (F): C 175.600 175.600 177.582 -1.982 RESID 86 (F): CA 61.100 61.100 60.309 0.791 RESID 86 (F): CB 37.800 37.800 38.980 -1.179 RESID 86 (F): H 7.930 7.930 7.860 0.070 RESID 87 (L): N 120.400 120.400 120.479 -0.079 RESID 87 (L): HA 3.710 3.710 3.928 -0.218 RESID 87 (L): C 179.200 179.200 178.758 0.442 RESID 87 (L): CA 57.700 57.700 58.056 -0.356 RESID 87 (L): CB 40.300 40.300 41.846 -1.546 RESID 87 (L): H 8.640 8.640 7.573 1.067 RESID 88 (Q): N 118.200 118.200 118.800 -0.600 RESID 88 (Q): HA 4.040 4.040 4.176 -0.136 RESID 88 (Q): C 178.000 178.000 178.650 -0.650 RESID 88 (Q): CA 58.700 58.700 58.937 -0.237 RESID 88 (Q): CB 28.000 28.000 28.560 -0.560 RESID 88 (Q): H 8.380 8.380 8.645 -0.265 RESID 89 (C): N 119.000 119.000 117.661 1.339 RESID 89 (C): HA 4.050 4.050 4.305 -0.255 RESID 89 (C): C 176.600 176.600 177.253 -0.653 RESID 89 (C): CA 60.100 60.100 62.085 -1.985 RESID 89 (C): CB 39.500 39.500 25.709 13.791 RESID 89 (C): H 7.390 7.390 7.934 -0.544 RESID 90 (A): N 122.900 122.900 122.735 0.165 RESID 90 (A): HA 3.910 3.910 3.919 -0.009 RESID 90 (A): C 179.200 179.200 179.794 -0.594 RESID 90 (A): CA 54.700 54.700 54.571 0.129 RESID 90 (A): CB 17.800 17.800 18.108 -0.308 RESID 90 (A): H 8.410 8.410 7.494 0.916 RESID 91 (E): N 115.800 115.800 119.525 -3.725 RESID 91 (E): HA 4.150 4.150 4.042 0.108 RESID 91 (E): C 177.400 177.400 178.860 -1.460 RESID 91 (E): CA 57.900 57.900 58.730 -0.830 RESID 91 (E): CB 29.400 29.400 29.537 -0.137 RESID 91 (E): H 7.880 7.880 7.902 -0.022 RESID 92 (Q): N 115.500 115.500 117.459 -1.959 RESID 92 (Q): HA 4.290 4.290 4.109 0.181 RESID 92 (Q): C 176.600 176.600 177.068 -0.468 RESID 92 (Q): CA 56.300 56.300 57.863 -1.563 RESID 92 (Q): CB 28.900 28.900 29.157 -0.257 RESID 92 (Q): H 7.450 7.450 8.108 -0.658 N HA C CA CB H RESID 13 (G): -1.950 ----- 1.197 0.352 ----- -0.981 RESID 14 (R): 3.525 -0.347 1.443 1.210 0.207 0.069 RESID 15 (E): 0.513 -0.017 0.290 1.943 -1.220 1.743 RESID 16 (L): -1.159 ----- ----- 2.866 ----- 0.180 RESID 17 (E): ----- -0.315 -1.995 -0.620 -0.639 ----- RESID 18 (Q): -0.235 -0.112 -1.194 0.791 -0.267 0.778 RESID 19 (Y): -0.275 -0.106 -1.327 1.455 0.577 -0.496 RESID 20 (G): -0.770 ----- 0.836 0.826 ----- 0.746 RESID 21 (Q): -1.308 -0.043 -0.056 -0.714 -1.347 0.483 RESID 22 (C): 3.951 -0.222 -2.137 -2.337 13.481 -0.564 RESID 23 (V): 1.218 -0.379 -0.187 1.190 -2.173 0.801 RESID 24 (A): -4.698 -0.013 -0.295 -0.444 -0.676 -0.080 RESID 25 (A): -4.644 0.183 0.004 -1.243 -0.418 -0.873 RESID 26 (K): 5.613 ----- ----- 5.403 -1.837 0.154 RESID 27 (P): ----- -0.104 -1.344 0.470 -0.464 ----- RESID 28 (E): -3.429 0.198 -2.159 -1.276 1.108 0.032 RESID 29 (S): -4.650 0.236 0.793 -1.847 1.362 -0.567 RESID 30 (W): 0.674 ----- -0.523 -0.857 0.902 0.271 RESID 31 (Q): 7.322 0.836 -0.091 2.593 -1.899 0.765 RESID 32 (R): -2.023 0.317 0.498 -1.533 0.937 0.075 RESID 33 (D): -1.196 -0.368 0.581 0.936 -0.274 0.405 RESID 34 (C): -2.689 0.882 1.575 -3.427 13.774 0.610 RESID 35 (H): -1.071 0.165 1.509 2.091 -0.339 -0.497 RESID 36 (Y): 1.114 -0.000 0.741 1.029 -0.927 1.064 RESID 37 (L): 2.764 -0.031 0.436 -0.612 1.045 -0.841 RESID 38 (K): 4.833 ----- 1.251 0.535 -0.766 0.094 RESID 39 (M): -0.282 -0.237 0.494 -0.865 -2.836 0.384 RESID 40 (S): -0.985 -0.085 0.698 -0.049 -1.049 -0.049 RESID 41 (I): 2.268 -0.325 0.331 2.014 0.814 -0.757 RESID 42 (A): 0.666 0.245 0.480 -0.431 -0.886 -0.300 RESID 43 (Q): 1.015 -0.088 1.328 0.522 -1.085 0.481 RESID 44 (C): 2.220 -0.118 -1.185 -0.916 13.335 -0.128 RESID 45 (T): -1.279 ----- 0.117 0.463 0.374 1.090 RESID 46 (S): -3.570 -0.035 1.281 1.354 1.065 0.322 RESID 47 (S): -2.136 0.042 ----- -0.299 0.785 0.288 RESID 52 (R): ----- 0.578 0.378 0.633 ----- ----- RESID 53 (Q): 0.087 ----- -3.159 0.743 ----- -0.478 RESID 54 (I): 2.771 -0.619 0.464 3.489 1.040 0.406 RESID 55 (R): -1.740 0.362 1.086 1.093 1.407 0.255 RESID 56 (Q): -1.036 ----- 1.127 0.100 -0.343 -0.154 RESID 57 (A): 0.668 -0.039 1.177 0.724 -0.050 1.115 RESID 58 (C): -2.638 0.654 0.066 -6.945 15.431 0.146 RESID 59 (A): -3.299 -0.067 0.827 3.596 -1.114 -1.084 RESID 60 (Q): -3.993 0.425 ----- -0.052 -2.229 0.190 RESID 61 (P): ----- ----- 2.114 0.426 -0.380 ----- RESID 62 (F): 1.816 -0.020 -0.525 1.472 -0.684 0.440 RESID 63 (E): 0.261 0.164 1.015 0.051 -1.236 0.464 RESID 64 (A): -1.599 -0.033 0.858 -0.216 -0.004 0.954 RESID 65 (F): 3.113 0.222 -2.518 -0.017 0.418 0.866 RESID 66 (E): 0.806 0.268 0.037 1.164 -0.091 0.625 RESID 67 (E): -0.589 -0.197 -0.750 0.118 -1.062 0.399 RESID 68 (C): -0.017 -0.150 0.510 -2.783 12.452 -0.173 RESID 69 (L): 3.159 -0.532 0.596 0.571 -0.502 0.307 RESID 70 (R): -1.202 0.030 0.742 -0.270 0.121 0.046 RESID 71 (Q): -0.337 -0.106 -0.205 -0.406 -1.444 -0.245 RESID 72 (N): -1.895 0.037 -0.312 0.228 1.617 -0.619 RESID 73 (E): -0.460 -0.099 -0.266 0.493 -0.187 -0.313 RESID 74 (A): -2.272 -0.022 -2.609 -1.125 -0.420 0.029 RESID 75 (A): 3.039 -0.108 -0.348 -0.044 0.666 0.001 RESID 76 (V): -0.001 -0.413 ----- 1.549 -0.008 0.762 RESID 77 (G): ----- ----- 0.746 -0.423 ----- ----- RESID 78 (N): 0.971 -0.216 1.858 1.235 -2.745 0.318 RESID 79 (C): -2.735 0.678 3.005 -3.867 10.568 0.636 RESID 80 (A): -3.015 -0.511 2.979 5.028 -2.281 -0.814 RESID 81 (E): -6.431 -0.074 ----- 0.491 -0.658 0.037 RESID 82 (H): ----- ----- 2.023 -1.583 ----- ----- RESID 83 (M): -0.008 ----- -0.723 1.304 -1.356 -0.713 RESID 84 (R): 1.513 -0.043 0.481 0.906 0.113 0.546 RESID 85 (R): -1.093 0.115 1.132 -0.737 0.097 0.636 RESID 86 (F): 1.886 -0.079 -1.982 0.791 -1.179 0.070 RESID 87 (L): -0.079 -0.218 0.442 -0.356 -1.546 1.067 RESID 88 (Q): -0.600 -0.136 -0.650 -0.237 -0.560 -0.265 RESID 89 (C): 1.339 -0.255 -0.653 -1.985 13.791 -0.544 RESID 90 (A): 0.165 -0.009 -0.594 0.129 -0.308 0.916 RESID 91 (E): -3.725 0.108 -1.460 -0.830 -0.137 -0.022 RESID 92 (Q): -1.959 0.181 -0.468 -1.563 -0.257 -0.658 DATA CS_STAT_INFO N RMS: 2.589 ppm Count: 71 Average Difference: 0.342 +/- 2.584 ppm DATA CS_STAT_INFO HA RMS: 0.299 ppm Count: 65 Average Difference: -0.006 +/- 0.301 ppm DATA CS_STAT_INFO C RMS: 1.246 ppm Count: 71 Average Difference: -0.125 +/- 1.249 ppm DATA CS_STAT_INFO CA RMS: 1.868 ppm Count: 77 Average Difference: -0.112 +/- 1.877 ppm DATA CS_STAT_INFO CB RMS: 4.406 ppm Count: 70 Average Difference: -1.055 +/- 4.309 ppm DATA CS_STAT_INFO HN RMS: 0.605 ppm Count: 71 Average Difference: -0.128 +/- 0.596 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 12 (C): N 117.500 117.500 119.921 -2.421 RESID 12 (C): C 175.500 175.500 176.007 -0.507 RESID 12 (C): CA 53.700 53.700 57.871 -4.171 RESID 12 (C): CB 36.700 36.700 29.367 7.333 RESID 12 (C): H 8.280 8.280 8.458 -0.178 RESID 13 (G): N 108.700 108.700 108.916 -0.216 RESID 13 (G): C 176.600 176.600 175.471 1.129 RESID 13 (G): CA 47.900 47.900 46.791 1.109 RESID 13 (G): H 8.080 8.080 9.018 -0.938 RESID 14 (R): N 123.300 123.300 121.023 2.277 RESID 14 (R): HA 3.960 3.960 4.039 -0.079 RESID 14 (R): C 179.300 179.300 177.569 1.731 RESID 14 (R): CA 59.200 59.200 58.070 1.130 RESID 14 (R): CB 29.100 29.100 28.797 0.303 RESID 14 (R): H 8.630 8.630 8.515 0.115 RESID 15 (E): N 121.900 121.900 121.095 0.805 RESID 15 (E): HA 4.170 4.170 4.141 0.029 RESID 15 (E): C 177.900 177.900 177.903 -0.003 RESID 15 (E): CA 61.100 61.100 59.434 1.666 RESID 15 (E): CB 28.200 28.200 29.011 -0.811 RESID 15 (E): H 9.670 9.670 8.428 1.242 RESID 16 (L): N 119.400 119.400 120.317 -0.917 RESID 16 (L): CA 59.900 59.900 57.392 2.508 RESID 16 (L): H 8.090 8.090 7.811 0.279 RESID 17 (E): HA 3.680 3.680 4.011 -0.331 RESID 17 (E): C 177.200 177.200 179.109 -1.909 RESID 17 (E): CA 59.300 59.300 59.447 -0.147 RESID 17 (E): CB 29.000 29.000 29.750 -0.750 RESID 18 (Q): N 118.500 118.500 119.505 -1.005 RESID 18 (Q): HA 4.040 4.040 4.154 -0.114 RESID 18 (Q): C 177.200 177.200 178.082 -0.882 RESID 18 (Q): CA 59.000 59.000 58.295 0.705 RESID 18 (Q): CB 28.700 28.700 28.827 -0.127 RESID 18 (Q): H 8.560 8.560 8.166 0.394 RESID 19 (Y): N 120.700 120.700 120.555 0.145 RESID 19 (Y): HA 4.280 4.280 4.363 -0.083 RESID 19 (Y): C 176.600 176.600 178.157 -1.557 RESID 19 (Y): CA 62.100 62.100 60.703 1.397 RESID 19 (Y): CB 38.900 38.900 38.153 0.747 RESID 19 (Y): H 8.120 8.120 8.803 -0.683 RESID 20 (G): N 105.600 105.600 106.333 -0.733 RESID 20 (G): C 176.700 176.700 176.040 0.660 RESID 20 (G): CA 47.100 47.100 46.517 0.583 RESID 20 (G): H 8.390 8.390 7.784 0.606 RESID 21 (Q): N 120.300 120.300 121.472 -1.172 RESID 21 (Q): HA 4.050 4.050 4.168 -0.118 RESID 21 (Q): C 178.000 178.000 178.222 -0.222 RESID 21 (Q): CA 58.600 58.600 58.931 -0.332 RESID 21 (Q): CB 27.600 27.600 28.803 -1.204 RESID 21 (Q): H 8.130 8.130 7.624 0.506 RESID 22 (C): N 121.500 121.500 117.824 3.676 RESID 22 (C): HA 4.280 4.280 4.236 0.044 RESID 22 (C): C 175.400 175.400 177.742 -2.342 RESID 22 (C): CA 60.600 60.600 63.167 -2.567 RESID 22 (C): CB 39.900 39.900 26.488 13.412 RESID 22 (C): H 7.610 7.610 8.352 -0.742 RESID 23 (V): N 119.900 119.900 118.832 1.068 RESID 23 (V): HA 3.790 3.790 4.058 -0.268 RESID 23 (V): C 177.100 177.100 177.104 -0.004 RESID 23 (V): CA 65.900 65.900 64.986 0.915 RESID 23 (V): CB 29.300 29.300 31.587 -2.287 RESID 23 (V): H 8.040 8.040 7.308 0.732 RESID 24 (A): N 117.400 117.400 121.895 -4.495 RESID 24 (A): HA 4.100 4.100 4.106 -0.006 RESID 24 (A): C 178.600 178.600 178.750 -0.150 RESID 24 (A): CA 54.100 54.100 54.513 -0.413 RESID 24 (A): CB 17.900 17.900 18.649 -0.749 RESID 24 (A): H 7.430 7.430 7.581 -0.151 RESID 25 (A): N 116.100 116.100 120.714 -4.614 RESID 25 (A): HA 4.330 4.330 4.178 0.152 RESID 25 (A): C 178.100 178.100 177.925 0.175 RESID 25 (A): CA 52.600 52.600 53.695 -1.095 RESID 25 (A): CB 19.100 19.100 19.670 -0.570 RESID 25 (A): H 7.120 7.120 7.868 -0.748 RESID 26 (K): N 119.200 119.200 114.094 5.106 RESID 26 (K): CA 58.700 58.700 53.432 5.268 RESID 26 (K): CB 32.100 32.100 34.693 -2.593 RESID 26 (K): H 7.560 7.560 7.381 0.179 RESID 27 (P): HA 4.210 4.210 4.316 -0.106 RESID 27 (P): C 177.000 177.000 178.468 -1.468 RESID 27 (P): CA 65.900 65.900 65.483 0.417 RESID 27 (P): CB 31.600 31.600 32.047 -0.448 RESID 28 (E): N 114.600 114.600 118.692 -4.092 RESID 28 (E): HA 4.450 4.450 4.361 0.089 RESID 28 (E): C 176.100 176.100 178.439 -2.339 RESID 28 (E): CA 57.200 57.200 58.306 -1.106 RESID 28 (E): CB 29.600 29.600 28.914 0.686 RESID 28 (E): H 8.770 8.770 8.815 -0.044 RESID 29 (S): N 111.000 111.000 115.561 -4.561 RESID 29 (S): HA 4.510 4.510 4.289 0.221 RESID 29 (S): C 176.600 176.600 176.098 0.502 RESID 29 (S): CA 58.500 58.500 60.294 -1.794 RESID 29 (S): CB 63.800 63.800 62.683 1.117 RESID 29 (S): H 7.750 7.750 8.275 -0.525 RESID 30 (W): N 125.000 125.000 124.623 0.377 RESID 30 (W): C 177.200 177.200 177.640 -0.440 RESID 30 (W): CA 60.000 60.000 61.193 -1.193 RESID 30 (W): CB 29.500 29.500 28.721 0.779 RESID 30 (W): H 7.820 7.820 7.625 0.195 RESID 31 (Q): N 123.600 123.600 115.318 8.282 RESID 31 (Q): HA 4.450 4.450 3.943 0.507 RESID 31 (Q): C 176.800 176.800 177.428 -0.628 RESID 31 (Q): CA 59.900 59.900 57.062 2.838 RESID 31 (Q): CB 26.500 26.500 27.921 -1.421 RESID 31 (Q): H 8.240 8.240 7.528 0.712 RESID 32 (R): N 115.900 115.900 119.367 -3.467 RESID 32 (R): HA 4.280 4.280 4.088 0.192 RESID 32 (R): C 178.900 178.900 178.351 0.549 RESID 32 (R): CA 57.400 57.400 58.957 -1.557 RESID 32 (R): CB 31.300 31.300 30.562 0.738 RESID 32 (R): H 7.450 7.450 7.448 0.002 RESID 33 (D): N 117.700 117.700 119.049 -1.349 RESID 33 (D): HA 4.140 4.140 4.516 -0.376 RESID 33 (D): C 177.600 177.600 176.876 0.724 RESID 33 (D): CA 57.200 57.200 57.148 0.052 RESID 33 (D): CB 40.900 40.900 41.333 -0.433 RESID 33 (D): H 8.760 8.760 8.363 0.397 RESID 34 (C): N 113.300 113.300 116.816 -3.516 RESID 34 (C): HA 5.400 5.400 4.712 0.688 RESID 34 (C): C 175.800 175.800 175.192 0.608 RESID 34 (C): CA 53.100 53.100 56.413 -3.313 RESID 34 (C): CB 39.500 39.500 25.648 13.852 RESID 34 (C): H 8.260 8.260 7.687 0.573 RESID 35 (H): N 124.200 124.200 124.196 0.004 RESID 35 (H): HA 4.350 4.350 4.365 -0.015 RESID 35 (H): C 177.400 177.400 176.136 1.264 RESID 35 (H): CA 61.000 61.000 58.543 2.457 RESID 35 (H): CB 30.600 30.600 29.413 1.188 RESID 35 (H): H 7.520 7.520 8.083 -0.563 RESID 36 (Y): N 117.100 117.100 120.366 -3.266 RESID 36 (Y): HA 4.300 4.300 4.290 0.010 RESID 36 (Y): C 177.700 177.700 176.855 0.845 RESID 36 (Y): CA 60.600 60.600 61.363 -0.763 RESID 36 (Y): CB 36.200 36.200 38.294 -2.094 RESID 36 (Y): H 8.930 8.930 7.551 1.379 RESID 37 (L): N 122.000 122.000 118.269 3.731 RESID 37 (L): HA 4.170 4.170 4.036 0.134 RESID 37 (L): C 179.400 179.400 178.621 0.779 RESID 37 (L): CA 56.500 56.500 57.916 -1.416 RESID 37 (L): CB 42.400 42.400 41.491 0.909 RESID 37 (L): H 6.940 6.940 8.197 -1.257 RESID 38 (K): N 125.300 125.300 117.608 7.692 RESID 38 (K): C 179.600 179.600 177.641 1.959 RESID 38 (K): CA 59.600 59.600 58.839 0.761 RESID 38 (K): CB 31.000 31.000 31.967 -0.967 RESID 38 (K): H 7.880 7.880 8.016 -0.136 RESID 39 (M): N 117.600 117.600 118.941 -1.341 RESID 39 (M): HA 4.120 4.120 4.231 -0.111 RESID 39 (M): C 178.900 178.900 178.155 0.745 RESID 39 (M): CA 57.200 57.200 58.385 -1.185 RESID 39 (M): CB 30.000 30.000 32.498 -2.498 RESID 39 (M): H 8.090 8.090 7.536 0.554 RESID 40 (S): N 115.900 115.900 115.723 0.177 RESID 40 (S): HA 4.290 4.290 4.103 0.187 RESID 40 (S): C 177.400 177.400 176.582 0.818 RESID 40 (S): CA 61.700 61.700 62.127 -0.427 RESID 40 (S): CB 62.500 62.500 63.082 -0.582 RESID 40 (S): H 7.600 7.600 8.276 -0.676 RESID 41 (I): N 121.900 121.900 116.759 5.141 RESID 41 (I): HA 3.540 3.540 3.931 -0.391 RESID 41 (I): C 177.500 177.500 177.200 0.300 RESID 41 (I): CA 66.100 66.100 64.044 2.056 RESID 41 (I): CB 37.900 37.900 37.320 0.580 RESID 41 (I): H 7.540 7.540 7.343 0.197 RESID 42 (A): N 122.600 122.600 123.517 -0.917 RESID 42 (A): HA 4.180 4.180 3.946 0.234 RESID 42 (A): C 180.200 180.200 179.701 0.499 RESID 42 (A): CA 54.800 54.800 55.361 -0.561 RESID 42 (A): CB 17.300 17.300 17.967 -0.667 RESID 42 (A): H 7.420 7.420 7.702 -0.282 RESID 43 (Q): N 118.400 118.400 116.158 2.242 RESID 43 (Q): HA 3.970 3.970 4.097 -0.127 RESID 43 (Q): C 178.500 178.500 177.978 0.522 RESID 43 (Q): CA 58.700 58.700 58.331 0.369 RESID 43 (Q): CB 27.800 27.800 28.410 -0.610 RESID 43 (Q): H 8.290 8.290 7.832 0.458 RESID 44 (C): N 119.500 119.500 121.761 -2.261 RESID 44 (C): HA 4.090 4.090 4.458 -0.368 RESID 44 (C): C 176.500 176.500 176.733 -0.233 RESID 44 (C): CA 60.300 60.300 61.601 -1.301 RESID 44 (C): CB 39.900 39.900 26.144 13.756 RESID 44 (C): H 7.590 7.590 7.918 -0.329 RESID 45 (T): N 113.000 113.000 113.345 -0.345 RESID 45 (T): C 175.900 175.900 176.133 -0.233 RESID 45 (T): CA 65.400 65.400 64.700 0.700 RESID 45 (T): CB 68.800 68.800 68.600 0.200 RESID 45 (T): H 8.810 8.810 8.267 0.543 RESID 46 (S): N 113.200 113.200 116.652 -3.452 RESID 46 (S): HA 4.380 4.380 4.289 0.091 RESID 46 (S): C 175.600 175.600 175.584 0.016 RESID 46 (S): CA 60.000 60.000 60.596 -0.596 RESID 46 (S): CB 63.900 63.900 63.730 0.170 RESID 46 (S): H 7.890 7.890 7.958 -0.068 RESID 47 (S): N 114.100 114.100 114.024 0.076 RESID 47 (S): HA 4.390 4.390 4.502 -0.112 RESID 47 (S): CA 59.100 59.100 59.297 -0.198 RESID 47 (S): CB 64.800 64.800 65.677 -0.877 RESID 47 (S): H 7.770 7.770 7.762 0.008 RESID 52 (R): HA 4.590 4.590 4.179 0.411 RESID 52 (R): C 178.500 178.500 177.657 0.843 RESID 52 (R): CA 60.000 60.000 58.459 1.541 RESID 53 (Q): N 117.700 117.700 119.751 -2.051 RESID 53 (Q): C 175.000 175.000 178.539 -3.539 RESID 53 (Q): CA 60.200 60.200 58.740 1.460 RESID 53 (Q): H 8.110 8.110 8.638 -0.528 RESID 54 (I): N 121.200 121.200 114.288 6.912 RESID 54 (I): HA 3.320 3.320 3.810 -0.490 RESID 54 (I): C 178.700 178.700 177.777 0.923 RESID 54 (I): CA 66.000 66.000 63.887 2.113 RESID 54 (I): CB 37.700 37.700 37.097 0.603 RESID 54 (I): H 7.820 7.820 7.957 -0.137 RESID 55 (R): N 118.900 118.900 118.550 0.350 RESID 55 (R): HA 4.310 4.310 4.032 0.278 RESID 55 (R): C 178.600 178.600 177.590 1.010 RESID 55 (R): CA 59.900 59.900 58.406 1.494 RESID 55 (R): CB 31.500 31.500 29.965 1.535 RESID 55 (R): H 8.250 8.250 7.830 0.420 RESID 56 (Q): N 115.800 115.800 117.869 -2.069 RESID 56 (Q): C 178.100 178.100 177.265 0.835 RESID 56 (Q): CA 58.000 58.000 58.136 -0.136 RESID 56 (Q): CB 28.800 28.800 28.673 0.127 RESID 56 (Q): H 7.920 7.920 7.720 0.200 RESID 57 (A): N 121.600 121.600 121.269 0.331 RESID 57 (A): HA 4.180 4.180 4.043 0.137 RESID 57 (A): C 179.600 179.600 176.781 2.819 RESID 57 (A): CA 54.500 54.500 54.471 0.029 RESID 57 (A): CB 18.900 18.900 19.269 -0.369 RESID 57 (A): H 8.490 8.490 7.519 0.971 RESID 58 (C): N 114.000 114.000 112.014 1.986 RESID 58 (C): HA 5.130 5.130 4.720 0.410 RESID 58 (C): C 175.000 175.000 173.679 1.321 RESID 58 (C): CA 52.700 52.700 57.717 -5.017 RESID 58 (C): CB 39.800 39.800 27.850 11.950 RESID 58 (C): H 8.370 8.370 7.380 0.990 RESID 59 (A): N 124.900 124.900 126.473 -1.573 RESID 59 (A): HA 4.270 4.270 4.406 -0.136 RESID 59 (A): C 179.200 179.200 178.511 0.689 RESID 59 (A): CA 56.500 56.500 52.803 3.697 RESID 59 (A): CB 18.800 18.800 20.213 -1.413 RESID 59 (A): H 7.200 7.200 8.307 -1.107 RESID 60 (Q): N 115.800 115.800 119.866 -4.066 RESID 60 (Q): HA 4.480 4.480 4.145 0.335 RESID 60 (Q): CA 61.200 61.200 60.690 0.510 RESID 60 (Q): CB 24.700 24.700 27.281 -2.581 RESID 60 (Q): H 9.040 9.040 8.671 0.369 RESID 61 (P): C 179.700 179.700 178.113 1.587 RESID 61 (P): CA 65.600 65.600 65.850 -0.250 RESID 61 (P): CB 30.800 30.800 31.356 -0.556 RESID 62 (F): N 120.500 120.500 119.519 0.981 RESID 62 (F): HA 4.280 4.280 4.522 -0.242 RESID 62 (F): C 176.400 176.400 177.089 -0.689 RESID 62 (F): CA 62.400 62.400 60.673 1.727 RESID 62 (F): CB 38.600 38.600 38.846 -0.246 RESID 62 (F): H 8.500 8.500 8.204 0.296 RESID 63 (E): N 120.200 120.200 118.981 1.219 RESID 63 (E): HA 4.030 4.030 3.995 0.035 RESID 63 (E): C 179.300 179.300 178.363 0.937 RESID 63 (E): CA 59.200 59.200 58.777 0.423 RESID 63 (E): CB 28.500 28.500 29.385 -0.885 RESID 63 (E): H 8.900 8.900 8.411 0.489 RESID 64 (A): N 120.600 120.600 123.477 -2.877 RESID 64 (A): HA 3.870 3.870 4.037 -0.167 RESID 64 (A): C 180.500 180.500 179.070 1.430 RESID 64 (A): CA 54.700 54.700 55.103 -0.403 RESID 64 (A): CB 18.100 18.100 18.643 -0.543 RESID 64 (A): H 8.150 8.150 7.427 0.723 RESID 65 (F): N 120.000 120.000 116.744 3.256 RESID 65 (F): HA 4.320 4.320 4.176 0.144 RESID 65 (F): C 175.400 175.400 177.124 -1.724 RESID 65 (F): CA 59.800 59.800 60.206 -0.406 RESID 65 (F): CB 38.000 38.000 38.516 -0.516 RESID 65 (F): H 7.810 7.810 7.663 0.147 RESID 66 (E): N 119.400 119.400 118.875 0.525 RESID 66 (E): HA 4.170 4.170 3.185 0.985 RESID 66 (E): C 178.800 178.800 178.367 0.433 RESID 66 (E): CA 60.200 60.200 58.100 2.100 RESID 66 (E): CB 29.100 29.100 28.726 0.374 RESID 66 (E): H 8.330 8.330 7.200 1.130 RESID 67 (E): N 118.600 118.600 119.130 -0.530 RESID 67 (E): HA 3.970 3.970 4.193 -0.223 RESID 67 (E): C 177.700 177.700 177.852 -0.152 RESID 67 (E): CA 58.800 58.800 58.165 0.635 RESID 67 (E): CB 28.700 28.700 29.907 -1.208 RESID 67 (E): H 8.240 8.240 7.768 0.472 RESID 68 (C): N 119.100 119.100 117.993 1.107 RESID 68 (C): HA 4.080 4.080 4.296 -0.216 RESID 68 (C): C 177.900 177.900 176.893 1.007 RESID 68 (C): CA 60.600 60.600 62.170 -1.570 RESID 68 (C): CB 39.000 39.000 26.845 12.155 RESID 68 (C): H 7.580 7.580 7.473 0.107 RESID 69 (L): N 122.000 122.000 118.494 3.506 RESID 69 (L): HA 3.700 3.700 4.232 -0.532 RESID 69 (L): C 179.300 179.300 178.694 0.606 RESID 69 (L): CA 57.600 57.600 56.740 0.860 RESID 69 (L): CB 41.000 41.000 41.241 -0.241 RESID 69 (L): H 8.090 8.090 7.495 0.595 RESID 70 (R): N 117.400 117.400 116.791 0.609 RESID 70 (R): HA 4.010 4.010 3.990 0.020 RESID 70 (R): C 178.500 178.500 177.150 1.350 RESID 70 (R): CA 58.700 58.700 58.430 0.270 RESID 70 (R): CB 30.100 30.100 29.268 0.832 RESID 70 (R): H 7.600 7.600 7.465 0.135 RESID 71 (Q): N 115.800 115.800 115.990 -0.190 RESID 71 (Q): HA 4.290 4.290 4.455 -0.165 RESID 71 (Q): C 176.200 176.200 176.407 -0.207 RESID 71 (Q): CA 56.400 56.400 56.914 -0.514 RESID 71 (Q): CB 29.200 29.200 31.052 -1.852 RESID 71 (Q): H 7.580 7.580 7.656 -0.076 RESID 72 (N): N 118.600 118.600 118.140 0.460 RESID 72 (N): HA 4.990 4.990 5.020 -0.030 RESID 72 (N): C 174.800 174.800 175.518 -0.718 RESID 72 (N): CA 53.000 53.000 52.391 0.609 RESID 72 (N): CB 39.800 39.800 38.730 1.070 RESID 72 (N): H 7.750 7.750 8.053 -0.303 RESID 73 (E): N 120.200 120.200 122.494 -2.294 RESID 73 (E): HA 3.960 3.960 3.862 0.098 RESID 73 (E): C 176.800 176.800 177.031 -0.231 RESID 73 (E): CA 59.200 59.200 59.447 -0.247 RESID 73 (E): CB 29.100 29.100 29.146 -0.046 RESID 73 (E): H 7.950 7.950 8.079 -0.129 RESID 74 (A): N 119.200 119.200 120.361 -1.161 RESID 74 (A): HA 4.360 4.360 4.452 -0.092 RESID 74 (A): C 175.400 175.400 177.002 -1.602 RESID 74 (A): CA 52.100 52.100 51.716 0.384 RESID 74 (A): CB 18.200 18.200 17.877 0.323 RESID 74 (A): H 8.320 8.320 8.037 0.283 RESID 75 (A): N 124.400 124.400 121.895 2.505 RESID 75 (A): HA 4.380 4.380 4.666 -0.286 RESID 75 (A): C 177.200 177.200 177.884 -0.684 RESID 75 (A): CA 51.400 51.400 51.874 -0.474 RESID 75 (A): CB 18.000 18.000 19.620 -1.620 RESID 75 (A): H 7.900 7.900 7.670 0.230 RESID 76 (V): N 118.400 118.400 120.532 -2.132 RESID 76 (V): HA 3.790 3.790 3.916 -0.126 RESID 76 (V): CA 65.100 65.100 64.368 0.732 RESID 76 (V): CB 31.300 31.300 30.839 0.461 RESID 76 (V): H 8.100 8.100 8.545 -0.445 RESID 77 (G): C 175.900 175.900 175.482 0.418 RESID 77 (G): CA 46.400 46.400 46.317 0.083 RESID 78 (N): N 119.300 119.300 118.859 0.441 RESID 78 (N): HA 4.600 4.600 4.780 -0.180 RESID 78 (N): C 176.700 176.700 175.433 1.267 RESID 78 (N): CA 54.500 54.500 54.835 -0.335 RESID 78 (N): CB 37.300 37.300 39.602 -2.301 RESID 78 (N): H 8.200 8.200 7.774 0.426 RESID 79 (C): N 117.200 117.200 116.143 1.057 RESID 79 (C): HA 5.400 5.400 4.673 0.727 RESID 79 (C): C 175.800 175.800 173.229 2.571 RESID 79 (C): CA 53.500 53.500 57.681 -4.181 RESID 79 (C): CB 39.300 39.300 28.880 10.420 RESID 79 (C): H 8.330 8.330 8.349 -0.019 RESID 80 (A): N 125.000 125.000 125.480 -0.480 RESID 80 (A): HA 4.150 4.150 4.689 -0.539 RESID 80 (A): C 179.900 179.900 176.960 2.940 RESID 80 (A): CA 56.200 56.200 52.311 3.889 RESID 80 (A): CB 18.200 18.200 19.368 -1.168 RESID 80 (A): H 7.700 7.700 8.404 -0.704 RESID 81 (E): N 118.900 118.900 120.398 -1.498 RESID 81 (E): HA 3.950 3.950 4.077 -0.127 RESID 81 (E): CA 59.000 59.000 58.206 0.794 RESID 81 (E): CB 28.900 28.900 29.582 -0.682 RESID 81 (E): H 8.920 8.920 8.873 0.047 RESID 82 (H): C 178.500 178.500 176.888 1.612 RESID 82 (H): CA 56.100 56.100 58.519 -2.419 RESID 83 (M): N 118.800 118.800 117.088 1.712 RESID 83 (M): C 177.200 177.200 178.420 -1.220 RESID 83 (M): CA 58.900 58.900 58.616 0.284 RESID 83 (M): CB 31.300 31.300 31.774 -0.474 RESID 83 (M): H 7.460 7.460 7.128 0.332 RESID 84 (R): N 119.500 119.500 119.819 -0.319 RESID 84 (R): HA 3.910 3.910 4.077 -0.167 RESID 84 (R): C 178.600 178.600 178.862 -0.262 RESID 84 (R): CA 59.900 59.900 58.696 1.204 RESID 84 (R): CB 29.500 29.500 30.078 -0.578 RESID 84 (R): H 8.220 8.220 7.716 0.504 RESID 85 (R): N 117.900 117.900 120.033 -2.133 RESID 85 (R): HA 3.920 3.920 4.017 -0.097 RESID 85 (R): C 179.700 179.700 178.371 1.329 RESID 85 (R): CA 59.500 59.500 58.805 0.695 RESID 85 (R): CB 30.000 30.000 29.228 0.772 RESID 85 (R): H 8.100 8.100 8.074 0.026 RESID 86 (F): N 119.700 119.700 119.326 0.374 RESID 86 (F): HA 4.350 4.350 4.216 0.134 RESID 86 (F): C 175.600 175.600 178.018 -2.418 RESID 86 (F): CA 61.100 61.100 61.874 -0.775 RESID 86 (F): CB 37.800 37.800 38.729 -0.929 RESID 86 (F): H 7.930 7.930 8.125 -0.195 RESID 87 (L): N 120.400 120.400 117.375 3.025 RESID 87 (L): HA 3.710 3.710 4.208 -0.498 RESID 87 (L): C 179.200 179.200 178.609 0.591 RESID 87 (L): CA 57.700 57.700 57.321 0.380 RESID 87 (L): CB 40.300 40.300 41.926 -1.626 RESID 87 (L): H 8.640 8.640 7.615 1.025 RESID 88 (Q): N 118.200 118.200 119.819 -1.619 RESID 88 (Q): HA 4.040 4.040 4.123 -0.083 RESID 88 (Q): C 178.000 178.000 178.418 -0.418 RESID 88 (Q): CA 58.700 58.700 59.056 -0.356 RESID 88 (Q): CB 28.000 28.000 28.362 -0.362 RESID 88 (Q): H 8.380 8.380 7.416 0.964 RESID 89 (C): N 119.000 119.000 117.686 1.314 RESID 89 (C): HA 4.050 4.050 4.276 -0.226 RESID 89 (C): C 176.600 176.600 176.880 -0.280 RESID 89 (C): CA 60.100 60.100 60.993 -0.894 RESID 89 (C): CB 39.500 39.500 25.791 13.710 RESID 89 (C): H 7.390 7.390 8.600 -1.210 RESID 90 (A): N 122.900 122.900 123.269 -0.369 RESID 90 (A): HA 3.910 3.910 4.096 -0.186 RESID 90 (A): C 179.200 179.200 179.836 -0.636 RESID 90 (A): CA 54.700 54.700 54.943 -0.243 RESID 90 (A): CB 17.800 17.800 18.412 -0.612 RESID 90 (A): H 8.410 8.410 7.736 0.674 RESID 91 (E): N 115.800 115.800 118.018 -2.218 RESID 91 (E): HA 4.150 4.150 4.035 0.115 RESID 91 (E): C 177.400 177.400 178.820 -1.420 RESID 91 (E): CA 57.900 57.900 58.438 -0.538 RESID 91 (E): CB 29.400 29.400 29.643 -0.243 RESID 91 (E): H 7.880 7.880 7.913 -0.033 RESID 92 (Q): N 115.500 115.500 117.451 -1.951 RESID 92 (Q): HA 4.290 4.290 4.113 0.177 RESID 92 (Q): C 176.600 176.600 175.899 0.701 RESID 92 (Q): CA 56.300 56.300 58.057 -1.757 RESID 92 (Q): CB 28.900 28.900 29.328 -0.428 RESID 92 (Q): H 7.450 7.450 7.601 -0.151 N HA C CA CB H RESID 13 (G): -0.216 ----- 1.129 1.109 ----- -0.938 RESID 14 (R): 2.277 -0.079 1.731 1.130 0.303 0.115 RESID 15 (E): 0.805 0.029 -0.003 1.666 -0.811 1.242 RESID 16 (L): -0.917 ----- ----- 2.508 ----- 0.279 RESID 17 (E): ----- -0.331 -1.909 -0.147 -0.750 ----- RESID 18 (Q): -1.005 -0.114 -0.882 0.705 -0.127 0.394 RESID 19 (Y): 0.145 -0.083 -1.557 1.397 0.747 -0.683 RESID 20 (G): -0.733 ----- 0.660 0.583 ----- 0.606 RESID 21 (Q): -1.172 -0.118 -0.222 -0.332 -1.204 0.506 RESID 22 (C): 3.676 0.044 -2.342 -2.567 13.412 -0.742 RESID 23 (V): 1.068 -0.268 -0.004 0.915 -2.287 0.732 RESID 24 (A): -4.495 -0.006 -0.150 -0.413 -0.749 -0.151 RESID 25 (A): -4.614 0.152 0.175 -1.095 -0.570 -0.748 RESID 26 (K): 5.106 ----- ----- 5.268 -2.593 0.179 RESID 27 (P): ----- -0.106 -1.468 0.417 -0.448 ----- RESID 28 (E): -4.092 0.089 -2.339 -1.106 0.686 -0.044 RESID 29 (S): -4.561 0.221 0.502 -1.794 1.117 -0.525 RESID 30 (W): 0.377 ----- -0.440 -1.193 0.779 0.195 RESID 31 (Q): 8.282 0.507 -0.628 2.838 -1.421 0.712 RESID 32 (R): -3.467 0.192 0.549 -1.557 0.738 0.002 RESID 33 (D): -1.349 -0.376 0.724 0.052 -0.433 0.397 RESID 34 (C): -3.516 0.688 0.608 -3.313 13.852 0.573 RESID 35 (H): 0.004 -0.015 1.264 2.457 1.188 -0.563 RESID 36 (Y): -3.266 0.010 0.845 -0.763 -2.094 1.379 RESID 37 (L): 3.731 0.134 0.779 -1.416 0.909 -1.257 RESID 38 (K): 7.692 ----- 1.959 0.761 -0.967 -0.136 RESID 39 (M): -1.341 -0.111 0.745 -1.185 -2.498 0.554 RESID 40 (S): 0.177 0.187 0.818 -0.427 -0.582 -0.676 RESID 41 (I): 5.141 -0.391 0.300 2.056 0.580 0.197 RESID 42 (A): -0.917 0.234 0.499 -0.561 -0.667 -0.282 RESID 43 (Q): 2.242 -0.127 0.522 0.369 -0.610 0.458 RESID 44 (C): -2.261 -0.368 -0.233 -1.301 13.756 -0.329 RESID 45 (T): -0.345 ----- -0.233 0.700 0.200 0.543 RESID 46 (S): -3.452 0.091 0.016 -0.596 0.170 -0.068 RESID 47 (S): 0.076 -0.112 ----- -0.198 -0.877 0.008 RESID 52 (R): ----- 0.411 0.843 1.541 ----- ----- RESID 53 (Q): -2.051 ----- -3.539 1.460 ----- -0.528 RESID 54 (I): 6.912 -0.490 0.923 2.113 0.603 -0.137 RESID 55 (R): 0.350 0.278 1.010 1.494 1.535 0.420 RESID 56 (Q): -2.069 ----- 0.835 -0.136 0.127 0.200 RESID 57 (A): 0.331 0.137 2.819 0.029 -0.369 0.971 RESID 58 (C): 1.986 0.410 1.321 -5.017 11.950 0.990 RESID 59 (A): -1.573 -0.136 0.689 3.697 -1.413 -1.107 RESID 60 (Q): -4.066 0.335 ----- 0.510 -2.581 0.369 RESID 61 (P): ----- ----- 1.587 -0.250 -0.556 ----- RESID 62 (F): 0.981 -0.242 -0.689 1.727 -0.246 0.296 RESID 63 (E): 1.219 0.035 0.937 0.423 -0.885 0.489 RESID 64 (A): -2.877 -0.167 1.430 -0.403 -0.543 0.723 RESID 65 (F): 3.256 0.144 -1.724 -0.406 -0.516 0.147 RESID 66 (E): 0.525 0.985 0.433 2.100 0.374 1.130 RESID 67 (E): -0.530 -0.223 -0.152 0.635 -1.208 0.472 RESID 68 (C): 1.107 -0.216 1.007 -1.570 12.155 0.107 RESID 69 (L): 3.506 -0.532 0.606 0.860 -0.241 0.595 RESID 70 (R): 0.609 0.020 1.350 0.270 0.832 0.135 RESID 71 (Q): -0.190 -0.165 -0.207 -0.514 -1.852 -0.076 RESID 72 (N): 0.460 -0.030 -0.718 0.609 1.070 -0.303 RESID 73 (E): -2.294 0.098 -0.231 -0.247 -0.046 -0.129 RESID 74 (A): -1.161 -0.092 -1.602 0.384 0.323 0.283 RESID 75 (A): 2.505 -0.286 -0.684 -0.474 -1.620 0.230 RESID 76 (V): -2.132 -0.126 ----- 0.732 0.461 -0.445 RESID 77 (G): ----- ----- 0.418 0.083 ----- ----- RESID 78 (N): 0.441 -0.180 1.267 -0.335 -2.301 0.426 RESID 79 (C): 1.057 0.727 2.571 -4.181 10.420 -0.019 RESID 80 (A): -0.480 -0.539 2.940 3.889 -1.168 -0.704 RESID 81 (E): -1.498 -0.127 ----- 0.794 -0.682 0.047 RESID 82 (H): ----- ----- 1.612 -2.419 ----- ----- RESID 83 (M): 1.712 ----- -1.220 0.284 -0.474 0.332 RESID 84 (R): -0.319 -0.167 -0.262 1.204 -0.578 0.504 RESID 85 (R): -2.133 -0.097 1.329 0.695 0.772 0.026 RESID 86 (F): 0.374 0.134 -2.418 -0.775 -0.929 -0.195 RESID 87 (L): 3.025 -0.498 0.591 0.380 -1.626 1.025 RESID 88 (Q): -1.619 -0.083 -0.418 -0.356 -0.362 0.964 RESID 89 (C): 1.314 -0.226 -0.280 -0.894 13.710 -1.210 RESID 90 (A): -0.369 -0.186 -0.636 -0.243 -0.612 0.674 RESID 91 (E): -2.218 0.115 -1.420 -0.538 -0.243 -0.033 RESID 92 (Q): -1.951 0.177 0.701 -1.757 -0.428 -0.151 DATA CS_STAT_INFO N RMS: 2.737 ppm Count: 71 Average Difference: 0.017 +/- 2.757 ppm DATA CS_STAT_INFO HA RMS: 0.290 ppm Count: 65 Average Difference: 0.008 +/- 0.293 ppm DATA CS_STAT_INFO C RMS: 1.245 ppm Count: 71 Average Difference: -0.168 +/- 1.242 ppm DATA CS_STAT_INFO CA RMS: 1.705 ppm Count: 77 Average Difference: -0.080 +/- 1.714 ppm DATA CS_STAT_INFO CB RMS: 4.268 ppm Count: 70 Average Difference: -0.985 +/- 4.183 ppm DATA CS_STAT_INFO HN RMS: 0.583 ppm Count: 71 Average Difference: -0.116 +/- 0.575 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 12 (C): N 117.500 117.500 124.881 -7.381 RESID 12 (C): C 175.500 175.500 174.103 1.397 RESID 12 (C): CA 53.700 53.700 58.714 -5.014 RESID 12 (C): CB 36.700 36.700 30.058 6.641 RESID 12 (C): H 8.280 8.280 8.427 -0.147 RESID 13 (G): N 108.700 108.700 112.945 -4.245 RESID 13 (G): C 176.600 176.600 175.429 1.171 RESID 13 (G): CA 47.900 47.900 46.615 1.284 RESID 13 (G): H 8.080 8.080 8.924 -0.844 RESID 14 (R): N 123.300 123.300 121.634 1.666 RESID 14 (R): HA 3.960 3.960 4.041 -0.081 RESID 14 (R): C 179.300 179.300 177.543 1.757 RESID 14 (R): CA 59.200 59.200 59.008 0.192 RESID 14 (R): CB 29.100 29.100 30.138 -1.038 RESID 14 (R): H 8.630 8.630 8.472 0.158 RESID 15 (E): N 121.900 121.900 119.788 2.112 RESID 15 (E): HA 4.170 4.170 4.116 0.054 RESID 15 (E): C 177.900 177.900 178.476 -0.576 RESID 15 (E): CA 61.100 61.100 59.487 1.613 RESID 15 (E): CB 28.200 28.200 29.472 -1.272 RESID 15 (E): H 9.670 9.670 7.807 1.863 RESID 16 (L): N 119.400 119.400 119.600 -0.200 RESID 16 (L): CA 59.900 59.900 56.882 3.018 RESID 16 (L): H 8.090 8.090 7.478 0.612 RESID 17 (E): HA 3.680 3.680 3.967 -0.287 RESID 17 (E): C 177.200 177.200 179.032 -1.832 RESID 17 (E): CA 59.300 59.300 60.172 -0.872 RESID 17 (E): CB 29.000 29.000 29.829 -0.829 RESID 18 (Q): N 118.500 118.500 118.002 0.498 RESID 18 (Q): HA 4.040 4.040 4.178 -0.138 RESID 18 (Q): C 177.200 177.200 178.429 -1.229 RESID 18 (Q): CA 59.000 59.000 58.516 0.484 RESID 18 (Q): CB 28.700 28.700 28.311 0.389 RESID 18 (Q): H 8.560 8.560 7.946 0.614 RESID 19 (Y): N 120.700 120.700 122.481 -1.781 RESID 19 (Y): HA 4.280 4.280 4.378 -0.098 RESID 19 (Y): C 176.600 176.600 177.742 -1.142 RESID 19 (Y): CA 62.100 62.100 60.535 1.565 RESID 19 (Y): CB 38.900 38.900 38.434 0.466 RESID 19 (Y): H 8.120 8.120 8.957 -0.837 RESID 20 (G): N 105.600 105.600 106.145 -0.545 RESID 20 (G): C 176.700 176.700 176.031 0.669 RESID 20 (G): CA 47.100 47.100 46.438 0.662 RESID 20 (G): H 8.390 8.390 7.813 0.577 RESID 21 (Q): N 120.300 120.300 120.757 -0.457 RESID 21 (Q): HA 4.050 4.050 4.327 -0.277 RESID 21 (Q): C 178.000 178.000 178.256 -0.256 RESID 21 (Q): CA 58.600 58.600 58.541 0.059 RESID 21 (Q): CB 27.600 27.600 29.142 -1.542 RESID 21 (Q): H 8.130 8.130 7.627 0.503 RESID 22 (C): N 121.500 121.500 119.078 2.422 RESID 22 (C): HA 4.280 4.280 4.404 -0.124 RESID 22 (C): C 175.400 175.400 177.159 -1.759 RESID 22 (C): CA 60.600 60.600 62.448 -1.848 RESID 22 (C): CB 39.900 39.900 27.177 12.723 RESID 22 (C): H 7.610 7.610 8.340 -0.730 RESID 23 (V): N 119.900 119.900 120.070 -0.170 RESID 23 (V): HA 3.790 3.790 3.846 -0.056 RESID 23 (V): C 177.100 177.100 177.364 -0.264 RESID 23 (V): CA 65.900 65.900 65.698 0.202 RESID 23 (V): CB 29.300 29.300 31.462 -2.162 RESID 23 (V): H 8.040 8.040 7.430 0.610 RESID 24 (A): N 117.400 117.400 120.631 -3.231 RESID 24 (A): HA 4.100 4.100 3.994 0.106 RESID 24 (A): C 178.600 178.600 178.931 -0.331 RESID 24 (A): CA 54.100 54.100 54.545 -0.445 RESID 24 (A): CB 17.900 17.900 18.589 -0.689 RESID 24 (A): H 7.430 7.430 7.466 -0.036 RESID 25 (A): N 116.100 116.100 120.255 -4.155 RESID 25 (A): HA 4.330 4.330 4.115 0.215 RESID 25 (A): C 178.100 178.100 178.170 -0.070 RESID 25 (A): CA 52.600 52.600 53.931 -1.331 RESID 25 (A): CB 19.100 19.100 19.425 -0.325 RESID 25 (A): H 7.120 7.120 7.602 -0.482 RESID 26 (K): N 119.200 119.200 113.576 5.624 RESID 26 (K): CA 58.700 58.700 53.371 5.329 RESID 26 (K): CB 32.100 32.100 34.749 -2.649 RESID 26 (K): H 7.560 7.560 7.587 -0.027 RESID 27 (P): HA 4.210 4.210 4.268 -0.058 RESID 27 (P): C 177.000 177.000 178.347 -1.347 RESID 27 (P): CA 65.900 65.900 65.517 0.383 RESID 27 (P): CB 31.600 31.600 31.967 -0.367 RESID 28 (E): N 114.600 114.600 118.059 -3.459 RESID 28 (E): HA 4.450 4.450 4.268 0.182 RESID 28 (E): C 176.100 176.100 178.139 -2.039 RESID 28 (E): CA 57.200 57.200 58.310 -1.110 RESID 28 (E): CB 29.600 29.600 28.213 1.387 RESID 28 (E): H 8.770 8.770 8.855 -0.085 RESID 29 (S): N 111.000 111.000 115.928 -4.928 RESID 29 (S): HA 4.510 4.510 4.231 0.279 RESID 29 (S): C 176.600 176.600 175.931 0.669 RESID 29 (S): CA 58.500 58.500 60.190 -1.690 RESID 29 (S): CB 63.800 63.800 62.686 1.114 RESID 29 (S): H 7.750 7.750 8.244 -0.494 RESID 30 (W): N 125.000 125.000 124.500 0.500 RESID 30 (W): C 177.200 177.200 177.795 -0.595 RESID 30 (W): CA 60.000 60.000 60.698 -0.698 RESID 30 (W): CB 29.500 29.500 28.893 0.607 RESID 30 (W): H 7.820 7.820 7.616 0.204 RESID 31 (Q): N 123.600 123.600 114.226 9.374 RESID 31 (Q): HA 4.450 4.450 4.171 0.279 RESID 31 (Q): C 176.800 176.800 176.874 -0.074 RESID 31 (Q): CA 59.900 59.900 57.135 2.765 RESID 31 (Q): CB 26.500 26.500 28.395 -1.895 RESID 31 (Q): H 8.240 8.240 7.466 0.774 RESID 32 (R): N 115.900 115.900 119.251 -3.351 RESID 32 (R): HA 4.280 4.280 3.955 0.325 RESID 32 (R): C 178.900 178.900 178.171 0.729 RESID 32 (R): CA 57.400 57.400 58.608 -1.208 RESID 32 (R): CB 31.300 31.300 30.502 0.798 RESID 32 (R): H 7.450 7.450 7.475 -0.025 RESID 33 (D): N 117.700 117.700 118.569 -0.869 RESID 33 (D): HA 4.140 4.140 4.532 -0.392 RESID 33 (D): C 177.600 177.600 176.908 0.692 RESID 33 (D): CA 57.200 57.200 56.798 0.402 RESID 33 (D): CB 40.900 40.900 41.474 -0.574 RESID 33 (D): H 8.760 8.760 8.351 0.409 RESID 34 (C): N 113.300 113.300 115.708 -2.408 RESID 34 (C): HA 5.400 5.400 4.762 0.638 RESID 34 (C): C 175.800 175.800 174.316 1.484 RESID 34 (C): CA 53.100 53.100 56.885 -3.785 RESID 34 (C): CB 39.500 39.500 25.859 13.641 RESID 34 (C): H 8.260 8.260 7.671 0.589 RESID 35 (H): N 124.200 124.200 123.915 0.285 RESID 35 (H): HA 4.350 4.350 4.240 0.110 RESID 35 (H): C 177.400 177.400 176.094 1.306 RESID 35 (H): CA 61.000 61.000 58.450 2.550 RESID 35 (H): CB 30.600 30.600 30.747 -0.147 RESID 35 (H): H 7.520 7.520 8.212 -0.692 RESID 36 (Y): N 117.100 117.100 117.944 -0.844 RESID 36 (Y): HA 4.300 4.300 4.184 0.116 RESID 36 (Y): C 177.700 177.700 178.049 -0.349 RESID 36 (Y): CA 60.600 60.600 60.636 -0.036 RESID 36 (Y): CB 36.200 36.200 37.117 -0.917 RESID 36 (Y): H 8.930 8.930 8.002 0.928 RESID 37 (L): N 122.000 122.000 119.439 2.561 RESID 37 (L): HA 4.170 4.170 4.222 -0.052 RESID 37 (L): C 179.400 179.400 179.186 0.214 RESID 37 (L): CA 56.500 56.500 57.550 -1.050 RESID 37 (L): CB 42.400 42.400 40.878 1.522 RESID 37 (L): H 6.940 6.940 8.276 -1.336 RESID 38 (K): N 125.300 125.300 118.862 6.438 RESID 38 (K): C 179.600 179.600 178.626 0.974 RESID 38 (K): CA 59.600 59.600 59.318 0.282 RESID 38 (K): CB 31.000 31.000 31.960 -0.960 RESID 38 (K): H 7.880 7.880 7.757 0.123 RESID 39 (M): N 117.600 117.600 117.558 0.042 RESID 39 (M): HA 4.120 4.120 4.226 -0.106 RESID 39 (M): C 178.900 178.900 177.835 1.065 RESID 39 (M): CA 57.200 57.200 57.894 -0.694 RESID 39 (M): CB 30.000 30.000 33.004 -3.004 RESID 39 (M): H 8.090 8.090 7.416 0.674 RESID 40 (S): N 115.900 115.900 116.624 -0.724 RESID 40 (S): HA 4.290 4.290 4.267 0.023 RESID 40 (S): C 177.400 177.400 176.837 0.563 RESID 40 (S): CA 61.700 61.700 61.248 0.452 RESID 40 (S): CB 62.500 62.500 63.442 -0.942 RESID 40 (S): H 7.600 7.600 7.754 -0.154 RESID 41 (I): N 121.900 121.900 117.799 4.101 RESID 41 (I): HA 3.540 3.540 4.089 -0.549 RESID 41 (I): C 177.500 177.500 176.993 0.507 RESID 41 (I): CA 66.100 66.100 63.742 2.358 RESID 41 (I): CB 37.900 37.900 37.455 0.445 RESID 41 (I): H 7.540 7.540 8.237 -0.697 RESID 42 (A): N 122.600 122.600 123.405 -0.805 RESID 42 (A): HA 4.180 4.180 4.061 0.119 RESID 42 (A): C 180.200 180.200 179.722 0.478 RESID 42 (A): CA 54.800 54.800 54.594 0.206 RESID 42 (A): CB 17.300 17.300 18.569 -1.269 RESID 42 (A): H 7.420 7.420 7.517 -0.097 RESID 43 (Q): N 118.400 118.400 116.367 2.033 RESID 43 (Q): HA 3.970 3.970 4.004 -0.034 RESID 43 (Q): C 178.500 178.500 176.985 1.515 RESID 43 (Q): CA 58.700 58.700 58.397 0.303 RESID 43 (Q): CB 27.800 27.800 28.797 -0.997 RESID 43 (Q): H 8.290 8.290 7.920 0.370 RESID 44 (C): N 119.500 119.500 117.939 1.561 RESID 44 (C): HA 4.090 4.090 4.268 -0.178 RESID 44 (C): C 176.500 176.500 177.243 -0.743 RESID 44 (C): CA 60.300 60.300 61.508 -1.208 RESID 44 (C): CB 39.900 39.900 27.526 12.374 RESID 44 (C): H 7.590 7.590 7.742 -0.152 RESID 45 (T): N 113.000 113.000 113.615 -0.615 RESID 45 (T): C 175.900 175.900 176.222 -0.322 RESID 45 (T): CA 65.400 65.400 64.816 0.584 RESID 45 (T): CB 68.800 68.800 68.540 0.260 RESID 45 (T): H 8.810 8.810 7.780 1.030 RESID 46 (S): N 113.200 113.200 115.781 -2.581 RESID 46 (S): HA 4.380 4.380 4.600 -0.220 RESID 46 (S): C 175.600 175.600 174.885 0.715 RESID 46 (S): CA 60.000 60.000 58.472 1.528 RESID 46 (S): CB 63.900 63.900 63.005 0.895 RESID 46 (S): H 7.890 7.890 7.698 0.192 RESID 47 (S): N 114.100 114.100 116.027 -1.927 RESID 47 (S): HA 4.390 4.390 4.603 -0.213 RESID 47 (S): CA 59.100 59.100 59.348 -0.248 RESID 47 (S): CB 64.800 64.800 64.170 0.630 RESID 47 (S): H 7.770 7.770 7.539 0.231 RESID 52 (R): HA 4.590 4.590 4.077 0.513 RESID 52 (R): C 178.500 178.500 178.299 0.201 RESID 52 (R): CA 60.000 60.000 58.845 1.155 RESID 53 (Q): N 117.700 117.700 120.382 -2.682 RESID 53 (Q): C 175.000 175.000 178.347 -3.347 RESID 53 (Q): CA 60.200 60.200 59.213 0.987 RESID 53 (Q): H 8.110 8.110 8.585 -0.475 RESID 54 (I): N 121.200 121.200 116.797 4.403 RESID 54 (I): HA 3.320 3.320 3.730 -0.410 RESID 54 (I): C 178.700 178.700 177.577 1.123 RESID 54 (I): CA 66.000 66.000 63.413 2.587 RESID 54 (I): CB 37.700 37.700 37.301 0.399 RESID 54 (I): H 7.820 7.820 8.043 -0.223 RESID 55 (R): N 118.900 118.900 120.607 -1.707 RESID 55 (R): HA 4.310 4.310 3.894 0.416 RESID 55 (R): C 178.600 178.600 177.297 1.303 RESID 55 (R): CA 59.900 59.900 59.118 0.782 RESID 55 (R): CB 31.500 31.500 30.106 1.394 RESID 55 (R): H 8.250 8.250 7.370 0.880 RESID 56 (Q): N 115.800 115.800 116.406 -0.606 RESID 56 (Q): C 178.100 178.100 177.557 0.543 RESID 56 (Q): CA 58.000 58.000 57.898 0.102 RESID 56 (Q): CB 28.800 28.800 28.933 -0.133 RESID 56 (Q): H 7.920 7.920 7.889 0.031 RESID 57 (A): N 121.600 121.600 121.252 0.348 RESID 57 (A): HA 4.180 4.180 4.137 0.043 RESID 57 (A): C 179.600 179.600 177.760 1.840 RESID 57 (A): CA 54.500 54.500 53.329 1.171 RESID 57 (A): CB 18.900 18.900 19.290 -0.390 RESID 57 (A): H 8.490 8.490 7.571 0.919 RESID 58 (C): N 114.000 114.000 117.627 -3.627 RESID 58 (C): HA 5.130 5.130 4.336 0.794 RESID 58 (C): C 175.000 175.000 174.573 0.427 RESID 58 (C): CA 52.700 52.700 60.311 -7.611 RESID 58 (C): CB 39.800 39.800 25.675 14.125 RESID 58 (C): H 8.370 8.370 7.506 0.864 RESID 59 (A): N 124.900 124.900 128.686 -3.786 RESID 59 (A): HA 4.270 4.270 4.326 -0.056 RESID 59 (A): C 179.200 179.200 178.650 0.550 RESID 59 (A): CA 56.500 56.500 53.413 3.087 RESID 59 (A): CB 18.800 18.800 19.971 -1.171 RESID 59 (A): H 7.200 7.200 8.393 -1.193 RESID 60 (Q): N 115.800 115.800 119.505 -3.705 RESID 60 (Q): HA 4.480 4.480 4.162 0.318 RESID 60 (Q): CA 61.200 61.200 61.227 -0.027 RESID 60 (Q): CB 24.700 24.700 27.233 -2.533 RESID 60 (Q): H 9.040 9.040 8.745 0.295 RESID 61 (P): C 179.700 179.700 178.121 1.579 RESID 61 (P): CA 65.600 65.600 65.147 0.453 RESID 61 (P): CB 30.800 30.800 31.413 -0.614 RESID 62 (F): N 120.500 120.500 119.644 0.856 RESID 62 (F): HA 4.280 4.280 4.404 -0.124 RESID 62 (F): C 176.400 176.400 177.041 -0.641 RESID 62 (F): CA 62.400 62.400 60.699 1.701 RESID 62 (F): CB 38.600 38.600 39.618 -1.018 RESID 62 (F): H 8.500 8.500 7.333 1.167 RESID 63 (E): N 120.200 120.200 119.949 0.251 RESID 63 (E): HA 4.030 4.030 3.961 0.069 RESID 63 (E): C 179.300 179.300 178.596 0.704 RESID 63 (E): CA 59.200 59.200 59.100 0.100 RESID 63 (E): CB 28.500 28.500 29.906 -1.406 RESID 63 (E): H 8.900 8.900 8.041 0.859 RESID 64 (A): N 120.600 120.600 122.604 -2.004 RESID 64 (A): HA 3.870 3.870 4.059 -0.189 RESID 64 (A): C 180.500 180.500 178.976 1.524 RESID 64 (A): CA 54.700 54.700 55.060 -0.360 RESID 64 (A): CB 18.100 18.100 18.569 -0.469 RESID 64 (A): H 8.150 8.150 7.585 0.565 RESID 65 (F): N 120.000 120.000 118.249 1.751 RESID 65 (F): HA 4.320 4.320 4.085 0.235 RESID 65 (F): C 175.400 175.400 177.126 -1.726 RESID 65 (F): CA 59.800 59.800 61.473 -1.673 RESID 65 (F): CB 38.000 38.000 39.056 -1.056 RESID 65 (F): H 7.810 7.810 7.927 -0.117 RESID 66 (E): N 119.400 119.400 117.665 1.735 RESID 66 (E): HA 4.170 4.170 3.393 0.777 RESID 66 (E): C 178.800 178.800 178.129 0.671 RESID 66 (E): CA 60.200 60.200 57.914 2.286 RESID 66 (E): CB 29.100 29.100 29.163 -0.063 RESID 66 (E): H 8.330 8.330 7.848 0.482 RESID 67 (E): N 118.600 118.600 120.219 -1.619 RESID 67 (E): HA 3.970 3.970 4.116 -0.146 RESID 67 (E): C 177.700 177.700 178.374 -0.674 RESID 67 (E): CA 58.800 58.800 58.698 0.102 RESID 67 (E): CB 28.700 28.700 29.761 -1.061 RESID 67 (E): H 8.240 8.240 7.272 0.968 RESID 68 (C): N 119.100 119.100 118.880 0.220 RESID 68 (C): HA 4.080 4.080 4.140 -0.060 RESID 68 (C): C 177.900 177.900 176.977 0.923 RESID 68 (C): CA 60.600 60.600 64.225 -3.625 RESID 68 (C): CB 39.000 39.000 26.493 12.507 RESID 68 (C): H 7.580 7.580 8.611 -1.031 RESID 69 (L): N 122.000 122.000 118.474 3.526 RESID 69 (L): HA 3.700 3.700 4.236 -0.536 RESID 69 (L): C 179.300 179.300 178.705 0.595 RESID 69 (L): CA 57.600 57.600 56.759 0.841 RESID 69 (L): CB 41.000 41.000 41.313 -0.313 RESID 69 (L): H 8.090 8.090 7.699 0.391 RESID 70 (R): N 117.400 117.400 118.516 -1.116 RESID 70 (R): HA 4.010 4.010 3.906 0.104 RESID 70 (R): C 178.500 178.500 178.575 -0.075 RESID 70 (R): CA 58.700 58.700 58.867 -0.167 RESID 70 (R): CB 30.100 30.100 29.585 0.515 RESID 70 (R): H 7.600 7.600 7.419 0.181 RESID 71 (Q): N 115.800 115.800 115.795 0.005 RESID 71 (Q): HA 4.290 4.290 4.376 -0.086 RESID 71 (Q): C 176.200 176.200 177.116 -0.916 RESID 71 (Q): CA 56.400 56.400 57.261 -0.861 RESID 71 (Q): CB 29.200 29.200 30.205 -1.005 RESID 71 (Q): H 7.580 7.580 7.553 0.027 RESID 72 (N): N 118.600 118.600 118.748 -0.148 RESID 72 (N): HA 4.990 4.990 4.983 0.007 RESID 72 (N): C 174.800 174.800 175.647 -0.847 RESID 72 (N): CA 53.000 53.000 52.642 0.358 RESID 72 (N): CB 39.800 39.800 38.521 1.279 RESID 72 (N): H 7.750 7.750 8.072 -0.322 RESID 73 (E): N 120.200 120.200 121.582 -1.382 RESID 73 (E): HA 3.960 3.960 3.900 0.060 RESID 73 (E): C 176.800 176.800 176.544 0.256 RESID 73 (E): CA 59.200 59.200 58.965 0.235 RESID 73 (E): CB 29.100 29.100 28.923 0.177 RESID 73 (E): H 7.950 7.950 8.020 -0.070 RESID 74 (A): N 119.200 119.200 121.068 -1.868 RESID 74 (A): HA 4.360 4.360 4.416 -0.056 RESID 74 (A): C 175.400 175.400 176.959 -1.559 RESID 74 (A): CA 52.100 52.100 51.628 0.472 RESID 74 (A): CB 18.200 18.200 18.550 -0.350 RESID 74 (A): H 8.320 8.320 7.915 0.405 RESID 75 (A): N 124.400 124.400 122.664 1.736 RESID 75 (A): HA 4.380 4.380 4.696 -0.316 RESID 75 (A): C 177.200 177.200 177.903 -0.703 RESID 75 (A): CA 51.400 51.400 51.968 -0.568 RESID 75 (A): CB 18.000 18.000 19.711 -1.711 RESID 75 (A): H 7.900 7.900 7.674 0.226 RESID 76 (V): N 118.400 118.400 119.617 -1.217 RESID 76 (V): HA 3.790 3.790 4.312 -0.522 RESID 76 (V): CA 65.100 65.100 63.197 1.903 RESID 76 (V): CB 31.300 31.300 31.713 -0.413 RESID 76 (V): H 8.100 8.100 8.058 0.042 RESID 77 (G): C 175.900 175.900 175.382 0.518 RESID 77 (G): CA 46.400 46.400 47.001 -0.601 RESID 78 (N): N 119.300 119.300 117.718 1.582 RESID 78 (N): HA 4.600 4.600 4.824 -0.224 RESID 78 (N): C 176.700 176.700 174.244 2.456 RESID 78 (N): CA 54.500 54.500 54.078 0.422 RESID 78 (N): CB 37.300 37.300 39.764 -2.464 RESID 78 (N): H 8.200 8.200 7.959 0.241 RESID 79 (C): N 117.200 117.200 113.600 3.600 RESID 79 (C): HA 5.400 5.400 4.691 0.709 RESID 79 (C): C 175.800 175.800 172.536 3.264 RESID 79 (C): CA 53.500 53.500 56.898 -3.397 RESID 79 (C): CB 39.300 39.300 30.048 9.252 RESID 79 (C): H 8.330 8.330 7.662 0.668 RESID 80 (A): N 125.000 125.000 124.544 0.456 RESID 80 (A): HA 4.150 4.150 4.831 -0.681 RESID 80 (A): C 179.900 179.900 177.753 2.147 RESID 80 (A): CA 56.200 56.200 51.538 4.662 RESID 80 (A): CB 18.200 18.200 19.847 -1.647 RESID 80 (A): H 7.700 7.700 8.535 -0.835 RESID 81 (E): N 118.900 118.900 126.718 -7.818 RESID 81 (E): HA 3.950 3.950 4.252 -0.302 RESID 81 (E): CA 59.000 59.000 58.857 0.143 RESID 81 (E): CB 28.900 28.900 28.903 -0.003 RESID 81 (E): H 8.920 8.920 9.212 -0.292 RESID 82 (H): C 178.500 178.500 177.224 1.276 RESID 82 (H): CA 56.100 56.100 59.408 -3.308 RESID 83 (M): N 118.800 118.800 118.367 0.433 RESID 83 (M): C 177.200 177.200 178.432 -1.232 RESID 83 (M): CA 58.900 58.900 58.573 0.327 RESID 83 (M): CB 31.300 31.300 32.382 -1.081 RESID 83 (M): H 7.460 7.460 8.556 -1.096 RESID 84 (R): N 119.500 119.500 119.893 -0.393 RESID 84 (R): HA 3.910 3.910 4.013 -0.103 RESID 84 (R): C 178.600 178.600 178.389 0.211 RESID 84 (R): CA 59.900 59.900 60.160 -0.260 RESID 84 (R): CB 29.500 29.500 29.944 -0.444 RESID 84 (R): H 8.220 8.220 7.835 0.385 RESID 85 (R): N 117.900 117.900 118.675 -0.775 RESID 85 (R): HA 3.920 3.920 4.061 -0.141 RESID 85 (R): C 179.700 179.700 178.628 1.072 RESID 85 (R): CA 59.500 59.500 59.410 0.090 RESID 85 (R): CB 30.000 30.000 29.802 0.198 RESID 85 (R): H 8.100 8.100 7.498 0.602 RESID 86 (F): N 119.700 119.700 119.317 0.383 RESID 86 (F): HA 4.350 4.350 4.142 0.208 RESID 86 (F): C 175.600 175.600 177.995 -2.395 RESID 86 (F): CA 61.100 61.100 61.936 -0.836 RESID 86 (F): CB 37.800 37.800 38.894 -1.094 RESID 86 (F): H 7.930 7.930 7.649 0.281 RESID 87 (L): N 120.400 120.400 120.304 0.096 RESID 87 (L): HA 3.710 3.710 3.844 -0.134 RESID 87 (L): C 179.200 179.200 178.672 0.528 RESID 87 (L): CA 57.700 57.700 58.565 -0.865 RESID 87 (L): CB 40.300 40.300 41.913 -1.613 RESID 87 (L): H 8.640 8.640 8.461 0.179 RESID 88 (Q): N 118.200 118.200 117.862 0.338 RESID 88 (Q): HA 4.040 4.040 3.921 0.119 RESID 88 (Q): C 178.000 178.000 178.706 -0.706 RESID 88 (Q): CA 58.700 58.700 59.551 -0.851 RESID 88 (Q): CB 28.000 28.000 28.665 -0.665 RESID 88 (Q): H 8.380 8.380 7.948 0.432 RESID 89 (C): N 119.000 119.000 117.131 1.869 RESID 89 (C): HA 4.050 4.050 4.190 -0.140 RESID 89 (C): C 176.600 176.600 176.696 -0.096 RESID 89 (C): CA 60.100 60.100 62.531 -2.431 RESID 89 (C): CB 39.500 39.500 25.741 13.759 RESID 89 (C): H 7.390 7.390 8.473 -1.083 RESID 90 (A): N 122.900 122.900 119.903 2.997 RESID 90 (A): HA 3.910 3.910 4.163 -0.253 RESID 90 (A): C 179.200 179.200 179.202 -0.002 RESID 90 (A): CA 54.700 54.700 54.582 0.118 RESID 90 (A): CB 17.800 17.800 18.346 -0.546 RESID 90 (A): H 8.410 8.410 7.909 0.501 RESID 91 (E): N 115.800 115.800 117.971 -2.171 RESID 91 (E): HA 4.150 4.150 4.309 -0.159 RESID 91 (E): C 177.400 177.400 177.884 -0.484 RESID 91 (E): CA 57.900 57.900 57.884 0.016 RESID 91 (E): CB 29.400 29.400 30.338 -0.938 RESID 91 (E): H 7.880 7.880 7.819 0.061 RESID 92 (Q): N 115.500 115.500 118.353 -2.853 RESID 92 (Q): HA 4.290 4.290 4.496 -0.206 RESID 92 (Q): C 176.600 176.600 175.499 1.101 RESID 92 (Q): CA 56.300 56.300 54.598 1.702 RESID 92 (Q): CB 28.900 28.900 29.472 -0.572 RESID 92 (Q): H 7.450 7.450 7.743 -0.293 N HA C CA CB H RESID 13 (G): -4.245 ----- 1.171 1.284 ----- -0.844 RESID 14 (R): 1.666 -0.081 1.757 0.192 -1.038 0.158 RESID 15 (E): 2.112 0.054 -0.576 1.613 -1.272 1.863 RESID 16 (L): -0.200 ----- ----- 3.018 ----- 0.612 RESID 17 (E): ----- -0.287 -1.832 -0.872 -0.829 ----- RESID 18 (Q): 0.498 -0.138 -1.229 0.484 0.389 0.614 RESID 19 (Y): -1.781 -0.098 -1.142 1.565 0.466 -0.837 RESID 20 (G): -0.545 ----- 0.669 0.662 ----- 0.577 RESID 21 (Q): -0.457 -0.277 -0.256 0.059 -1.542 0.503 RESID 22 (C): 2.422 -0.124 -1.759 -1.848 12.723 -0.730 RESID 23 (V): -0.170 -0.056 -0.264 0.202 -2.162 0.610 RESID 24 (A): -3.231 0.106 -0.331 -0.445 -0.689 -0.036 RESID 25 (A): -4.155 0.215 -0.070 -1.331 -0.325 -0.482 RESID 26 (K): 5.624 ----- ----- 5.329 -2.649 -0.027 RESID 27 (P): ----- -0.058 -1.347 0.383 -0.367 ----- RESID 28 (E): -3.459 0.182 -2.039 -1.110 1.387 -0.085 RESID 29 (S): -4.928 0.279 0.669 -1.690 1.114 -0.494 RESID 30 (W): 0.500 ----- -0.595 -0.698 0.607 0.204 RESID 31 (Q): 9.374 0.279 -0.074 2.765 -1.895 0.774 RESID 32 (R): -3.351 0.325 0.729 -1.208 0.798 -0.025 RESID 33 (D): -0.869 -0.392 0.692 0.402 -0.574 0.409 RESID 34 (C): -2.408 0.638 1.484 -3.785 13.641 0.589 RESID 35 (H): 0.285 0.110 1.306 2.550 -0.147 -0.692 RESID 36 (Y): -0.844 0.116 -0.349 -0.036 -0.917 0.928 RESID 37 (L): 2.561 -0.052 0.214 -1.050 1.522 -1.336 RESID 38 (K): 6.438 ----- 0.974 0.282 -0.960 0.123 RESID 39 (M): 0.042 -0.106 1.065 -0.694 -3.004 0.674 RESID 40 (S): -0.724 0.023 0.563 0.452 -0.942 -0.154 RESID 41 (I): 4.101 -0.549 0.507 2.358 0.445 -0.697 RESID 42 (A): -0.805 0.119 0.478 0.206 -1.269 -0.097 RESID 43 (Q): 2.033 -0.034 1.515 0.303 -0.997 0.370 RESID 44 (C): 1.561 -0.178 -0.743 -1.208 12.374 -0.152 RESID 45 (T): -0.615 ----- -0.322 0.584 0.260 1.030 RESID 46 (S): -2.581 -0.220 0.715 1.528 0.895 0.192 RESID 47 (S): -1.927 -0.213 ----- -0.248 0.630 0.231 RESID 52 (R): ----- 0.513 0.201 1.155 ----- ----- RESID 53 (Q): -2.682 ----- -3.347 0.987 ----- -0.475 RESID 54 (I): 4.403 -0.410 1.123 2.587 0.399 -0.223 RESID 55 (R): -1.707 0.416 1.303 0.782 1.394 0.880 RESID 56 (Q): -0.606 ----- 0.543 0.102 -0.133 0.031 RESID 57 (A): 0.348 0.043 1.840 1.171 -0.390 0.919 RESID 58 (C): -3.627 0.794 0.427 -7.611 14.125 0.864 RESID 59 (A): -3.786 -0.056 0.550 3.087 -1.171 -1.193 RESID 60 (Q): -3.705 0.318 ----- -0.027 -2.533 0.295 RESID 61 (P): ----- ----- 1.579 0.453 -0.614 ----- RESID 62 (F): 0.856 -0.124 -0.641 1.701 -1.018 1.167 RESID 63 (E): 0.251 0.069 0.704 0.100 -1.406 0.859 RESID 64 (A): -2.004 -0.189 1.524 -0.360 -0.469 0.565 RESID 65 (F): 1.751 0.235 -1.726 -1.673 -1.056 -0.117 RESID 66 (E): 1.735 0.777 0.671 2.286 -0.063 0.482 RESID 67 (E): -1.619 -0.146 -0.674 0.102 -1.061 0.968 RESID 68 (C): 0.220 -0.060 0.923 -3.625 12.507 -1.031 RESID 69 (L): 3.526 -0.536 0.595 0.841 -0.313 0.391 RESID 70 (R): -1.116 0.104 -0.075 -0.167 0.515 0.181 RESID 71 (Q): 0.005 -0.086 -0.916 -0.861 -1.005 0.027 RESID 72 (N): -0.148 0.007 -0.847 0.358 1.279 -0.322 RESID 73 (E): -1.382 0.060 0.256 0.235 0.177 -0.070 RESID 74 (A): -1.868 -0.056 -1.559 0.472 -0.350 0.405 RESID 75 (A): 1.736 -0.316 -0.703 -0.568 -1.711 0.226 RESID 76 (V): -1.217 -0.522 ----- 1.903 -0.413 0.042 RESID 77 (G): ----- ----- 0.518 -0.601 ----- ----- RESID 78 (N): 1.582 -0.224 2.456 0.422 -2.464 0.241 RESID 79 (C): 3.600 0.709 3.264 -3.397 9.252 0.668 RESID 80 (A): 0.456 -0.681 2.147 4.662 -1.647 -0.835 RESID 81 (E): -7.818 -0.302 ----- 0.143 -0.003 -0.292 RESID 82 (H): ----- ----- 1.276 -3.308 ----- ----- RESID 83 (M): 0.433 ----- -1.232 0.327 -1.081 -1.096 RESID 84 (R): -0.393 -0.103 0.211 -0.260 -0.444 0.385 RESID 85 (R): -0.775 -0.141 1.072 0.090 0.198 0.602 RESID 86 (F): 0.383 0.208 -2.395 -0.836 -1.094 0.281 RESID 87 (L): 0.096 -0.134 0.528 -0.865 -1.613 0.179 RESID 88 (Q): 0.338 0.119 -0.706 -0.851 -0.665 0.432 RESID 89 (C): 1.869 -0.140 -0.096 -2.431 13.759 -1.083 RESID 90 (A): 2.997 -0.253 -0.002 0.118 -0.546 0.501 RESID 91 (E): -2.171 -0.159 -0.484 0.016 -0.938 0.061 RESID 92 (Q): -2.853 -0.206 1.101 1.702 -0.572 -0.293 DATA CS_STAT_INFO N RMS: 2.875 ppm Count: 71 Average Difference: 0.258 +/- 2.884 ppm DATA CS_STAT_INFO HA RMS: 0.299 ppm Count: 65 Average Difference: 0.011 +/- 0.301 ppm DATA CS_STAT_INFO C RMS: 1.202 ppm Count: 71 Average Difference: -0.174 +/- 1.197 ppm DATA CS_STAT_INFO CA RMS: 1.932 ppm Count: 77 Average Difference: -0.043 +/- 1.944 ppm DATA CS_STAT_INFO CB RMS: 4.241 ppm Count: 70 Average Difference: -0.873 +/- 4.180 ppm DATA CS_STAT_INFO HN RMS: 0.632 ppm Count: 71 Average Difference: -0.116 +/- 0.626 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 12 (C): N 117.500 117.500 122.191 -4.691 RESID 12 (C): C 175.500 175.500 175.711 -0.211 RESID 12 (C): CA 53.700 53.700 58.701 -5.001 RESID 12 (C): CB 36.700 36.700 29.522 7.178 RESID 12 (C): H 8.280 8.280 8.971 -0.691 RESID 13 (G): N 108.700 108.700 110.950 -2.250 RESID 13 (G): C 176.600 176.600 174.957 1.643 RESID 13 (G): CA 47.900 47.900 46.197 1.704 RESID 13 (G): H 8.080 8.080 8.953 -0.873 RESID 14 (R): N 123.300 123.300 118.356 4.944 RESID 14 (R): HA 3.960 3.960 4.288 -0.328 RESID 14 (R): C 179.300 179.300 177.110 2.190 RESID 14 (R): CA 59.200 59.200 57.186 2.014 RESID 14 (R): CB 29.100 29.100 29.283 -0.183 RESID 14 (R): H 8.630 8.630 8.210 0.420 RESID 15 (E): N 121.900 121.900 121.388 0.512 RESID 15 (E): HA 4.170 4.170 4.172 -0.002 RESID 15 (E): C 177.900 177.900 177.259 0.641 RESID 15 (E): CA 61.100 61.100 58.674 2.426 RESID 15 (E): CB 28.200 28.200 29.819 -1.619 RESID 15 (E): H 9.670 9.670 7.564 2.106 RESID 16 (L): N 119.400 119.400 120.690 -1.290 RESID 16 (L): CA 59.900 59.900 57.772 2.128 RESID 16 (L): H 8.090 8.090 7.794 0.296 RESID 17 (E): HA 3.680 3.680 3.952 -0.272 RESID 17 (E): C 177.200 177.200 178.893 -1.693 RESID 17 (E): CA 59.300 59.300 59.807 -0.507 RESID 17 (E): CB 29.000 29.000 29.447 -0.447 RESID 18 (Q): N 118.500 118.500 118.582 -0.082 RESID 18 (Q): HA 4.040 4.040 4.152 -0.112 RESID 18 (Q): C 177.200 177.200 178.845 -1.645 RESID 18 (Q): CA 59.000 59.000 58.814 0.186 RESID 18 (Q): CB 28.700 28.700 29.092 -0.392 RESID 18 (Q): H 8.560 8.560 7.623 0.937 RESID 19 (Y): N 120.700 120.700 120.248 0.452 RESID 19 (Y): HA 4.280 4.280 4.402 -0.122 RESID 19 (Y): C 176.600 176.600 178.798 -2.198 RESID 19 (Y): CA 62.100 62.100 61.032 1.068 RESID 19 (Y): CB 38.900 38.900 37.752 1.148 RESID 19 (Y): H 8.120 8.120 9.225 -1.105 RESID 20 (G): N 105.600 105.600 106.478 -0.878 RESID 20 (G): C 176.700 176.700 176.269 0.431 RESID 20 (G): CA 47.100 47.100 47.081 0.019 RESID 20 (G): H 8.390 8.390 8.353 0.037 RESID 21 (Q): N 120.300 120.300 121.618 -1.318 RESID 21 (Q): HA 4.050 4.050 4.129 -0.079 RESID 21 (Q): C 178.000 178.000 178.470 -0.470 RESID 21 (Q): CA 58.600 58.600 59.150 -0.550 RESID 21 (Q): CB 27.600 27.600 28.756 -1.156 RESID 21 (Q): H 8.130 8.130 7.733 0.397 RESID 22 (C): N 121.500 121.500 119.245 2.255 RESID 22 (C): HA 4.280 4.280 4.273 0.007 RESID 22 (C): C 175.400 175.400 177.683 -2.283 RESID 22 (C): CA 60.600 60.600 63.187 -2.587 RESID 22 (C): CB 39.900 39.900 26.520 13.380 RESID 22 (C): H 7.610 7.610 8.442 -0.832 RESID 23 (V): N 119.900 119.900 120.637 -0.737 RESID 23 (V): HA 3.790 3.790 4.016 -0.226 RESID 23 (V): C 177.100 177.100 177.880 -0.780 RESID 23 (V): CA 65.900 65.900 66.184 -0.284 RESID 23 (V): CB 29.300 29.300 32.033 -2.733 RESID 23 (V): H 8.040 8.040 8.289 -0.249 RESID 24 (A): N 117.400 117.400 121.045 -3.645 RESID 24 (A): HA 4.100 4.100 4.056 0.044 RESID 24 (A): C 178.600 178.600 179.069 -0.469 RESID 24 (A): CA 54.100 54.100 54.653 -0.553 RESID 24 (A): CB 17.900 17.900 18.843 -0.943 RESID 24 (A): H 7.430 7.430 8.111 -0.681 RESID 25 (A): N 116.100 116.100 120.957 -4.857 RESID 25 (A): HA 4.330 4.330 4.115 0.215 RESID 25 (A): C 178.100 178.100 178.012 0.088 RESID 25 (A): CA 52.600 52.600 54.153 -1.553 RESID 25 (A): CB 19.100 19.100 19.480 -0.380 RESID 25 (A): H 7.120 7.120 7.679 -0.559 RESID 26 (K): N 119.200 119.200 113.304 5.896 RESID 26 (K): CA 58.700 58.700 53.761 4.939 RESID 26 (K): CB 32.100 32.100 34.820 -2.720 RESID 26 (K): H 7.560 7.560 7.600 -0.040 RESID 27 (P): HA 4.210 4.210 4.295 -0.085 RESID 27 (P): C 177.000 177.000 178.185 -1.185 RESID 27 (P): CA 65.900 65.900 65.609 0.292 RESID 27 (P): CB 31.600 31.600 32.075 -0.475 RESID 28 (E): N 114.600 114.600 117.991 -3.391 RESID 28 (E): HA 4.450 4.450 4.563 -0.113 RESID 28 (E): C 176.100 176.100 178.193 -2.093 RESID 28 (E): CA 57.200 57.200 58.591 -1.391 RESID 28 (E): CB 29.600 29.600 28.358 1.242 RESID 28 (E): H 8.770 8.770 8.926 -0.156 RESID 29 (S): N 111.000 111.000 115.793 -4.793 RESID 29 (S): HA 4.510 4.510 4.287 0.223 RESID 29 (S): C 176.600 176.600 176.095 0.505 RESID 29 (S): CA 58.500 58.500 60.097 -1.597 RESID 29 (S): CB 63.800 63.800 62.703 1.097 RESID 29 (S): H 7.750 7.750 8.374 -0.624 RESID 30 (W): N 125.000 125.000 121.627 3.373 RESID 30 (W): C 177.200 177.200 177.072 0.128 RESID 30 (W): CA 60.000 60.000 59.301 0.699 RESID 30 (W): CB 29.500 29.500 27.418 2.082 RESID 30 (W): H 7.820 7.820 7.848 -0.028 RESID 31 (Q): N 123.600 123.600 119.343 4.257 RESID 31 (Q): HA 4.450 4.450 3.450 1.000 RESID 31 (Q): C 176.800 176.800 177.904 -1.104 RESID 31 (Q): CA 59.900 59.900 57.135 2.765 RESID 31 (Q): CB 26.500 26.500 28.336 -1.836 RESID 31 (Q): H 8.240 8.240 6.660 1.580 RESID 32 (R): N 115.900 115.900 119.299 -3.399 RESID 32 (R): HA 4.280 4.280 4.045 0.235 RESID 32 (R): C 178.900 178.900 178.484 0.416 RESID 32 (R): CA 57.400 57.400 58.536 -1.136 RESID 32 (R): CB 31.300 31.300 30.044 1.256 RESID 32 (R): H 7.450 7.450 7.280 0.170 RESID 33 (D): N 117.700 117.700 119.054 -1.354 RESID 33 (D): HA 4.140 4.140 4.512 -0.372 RESID 33 (D): C 177.600 177.600 176.972 0.628 RESID 33 (D): CA 57.200 57.200 56.868 0.332 RESID 33 (D): CB 40.900 40.900 41.274 -0.374 RESID 33 (D): H 8.760 8.760 8.453 0.307 RESID 34 (C): N 113.300 113.300 115.638 -2.338 RESID 34 (C): HA 5.400 5.400 4.749 0.651 RESID 34 (C): C 175.800 175.800 174.284 1.516 RESID 34 (C): CA 53.100 53.100 56.580 -3.480 RESID 34 (C): CB 39.500 39.500 25.668 13.832 RESID 34 (C): H 8.260 8.260 7.673 0.587 RESID 35 (H): N 124.200 124.200 124.901 -0.701 RESID 35 (H): HA 4.350 4.350 4.250 0.100 RESID 35 (H): C 177.400 177.400 176.093 1.307 RESID 35 (H): CA 61.000 61.000 59.441 1.559 RESID 35 (H): CB 30.600 30.600 30.830 -0.230 RESID 35 (H): H 7.520 7.520 8.482 -0.962 RESID 36 (Y): N 117.100 117.100 118.890 -1.790 RESID 36 (Y): HA 4.300 4.300 4.300 0.000 RESID 36 (Y): C 177.700 177.700 177.686 0.014 RESID 36 (Y): CA 60.600 60.600 61.847 -1.247 RESID 36 (Y): CB 36.200 36.200 38.084 -1.884 RESID 36 (Y): H 8.930 8.930 8.759 0.171 RESID 37 (L): N 122.000 122.000 118.554 3.446 RESID 37 (L): HA 4.170 4.170 4.133 0.037 RESID 37 (L): C 179.400 179.400 179.171 0.229 RESID 37 (L): CA 56.500 56.500 57.736 -1.236 RESID 37 (L): CB 42.400 42.400 41.188 1.212 RESID 37 (L): H 6.940 6.940 8.212 -1.272 RESID 38 (K): N 125.300 125.300 119.919 5.381 RESID 38 (K): C 179.600 179.600 179.448 0.152 RESID 38 (K): CA 59.600 59.600 59.158 0.442 RESID 38 (K): CB 31.000 31.000 32.083 -1.083 RESID 38 (K): H 7.880 7.880 7.595 0.285 RESID 39 (M): N 117.600 117.600 118.647 -1.047 RESID 39 (M): HA 4.120 4.120 4.216 -0.096 RESID 39 (M): C 178.900 178.900 178.293 0.607 RESID 39 (M): CA 57.200 57.200 58.432 -1.232 RESID 39 (M): CB 30.000 30.000 32.532 -2.531 RESID 39 (M): H 8.090 8.090 7.622 0.468 RESID 40 (S): N 115.900 115.900 116.460 -0.560 RESID 40 (S): HA 4.290 4.290 4.311 -0.021 RESID 40 (S): C 177.400 177.400 176.462 0.938 RESID 40 (S): CA 61.700 61.700 61.625 0.075 RESID 40 (S): CB 62.500 62.500 63.616 -1.116 RESID 40 (S): H 7.600 7.600 8.338 -0.738 RESID 41 (I): N 121.900 121.900 118.538 3.362 RESID 41 (I): HA 3.540 3.540 3.911 -0.371 RESID 41 (I): C 177.500 177.500 177.169 0.331 RESID 41 (I): CA 66.100 66.100 63.686 2.414 RESID 41 (I): CB 37.900 37.900 37.206 0.694 RESID 41 (I): H 7.540 7.540 8.171 -0.631 RESID 42 (A): N 122.600 122.600 122.524 0.076 RESID 42 (A): HA 4.180 4.180 4.067 0.113 RESID 42 (A): C 180.200 180.200 179.875 0.325 RESID 42 (A): CA 54.800 54.800 54.981 -0.181 RESID 42 (A): CB 17.300 17.300 18.428 -1.128 RESID 42 (A): H 7.420 7.420 7.832 -0.412 RESID 43 (Q): N 118.400 118.400 117.841 0.559 RESID 43 (Q): HA 3.970 3.970 4.086 -0.116 RESID 43 (Q): C 178.500 178.500 177.961 0.539 RESID 43 (Q): CA 58.700 58.700 58.544 0.156 RESID 43 (Q): CB 27.800 27.800 28.767 -0.967 RESID 43 (Q): H 8.290 8.290 7.901 0.389 RESID 44 (C): N 119.500 119.500 118.771 0.729 RESID 44 (C): HA 4.090 4.090 4.121 -0.031 RESID 44 (C): C 176.500 176.500 177.006 -0.506 RESID 44 (C): CA 60.300 60.300 62.197 -1.897 RESID 44 (C): CB 39.900 39.900 26.317 13.584 RESID 44 (C): H 7.590 7.590 7.729 -0.139 RESID 45 (T): N 113.000 113.000 113.537 -0.537 RESID 45 (T): C 175.900 175.900 176.243 -0.343 RESID 45 (T): CA 65.400 65.400 64.749 0.651 RESID 45 (T): CB 68.800 68.800 67.916 0.884 RESID 45 (T): H 8.810 8.810 7.707 1.103 RESID 46 (S): N 113.200 113.200 117.098 -3.898 RESID 46 (S): HA 4.380 4.380 4.331 0.049 RESID 46 (S): C 175.600 175.600 176.098 -0.498 RESID 46 (S): CA 60.000 60.000 61.169 -1.169 RESID 46 (S): CB 63.900 63.900 62.945 0.955 RESID 46 (S): H 7.890 7.890 7.598 0.292 RESID 47 (S): N 114.100 114.100 115.894 -1.794 RESID 47 (S): HA 4.390 4.390 4.259 0.131 RESID 47 (S): CA 59.100 59.100 60.247 -1.147 RESID 47 (S): CB 64.800 64.800 63.122 1.678 RESID 47 (S): H 7.770 7.770 8.110 -0.340 RESID 52 (R): HA 4.590 4.590 3.933 0.657 RESID 52 (R): C 178.500 178.500 178.138 0.362 RESID 52 (R): CA 60.000 60.000 59.154 0.846 RESID 53 (Q): N 117.700 117.700 117.706 -0.006 RESID 53 (Q): C 175.000 175.000 177.779 -2.779 RESID 53 (Q): CA 60.200 60.200 58.707 1.493 RESID 53 (Q): H 8.110 8.110 8.366 -0.256 RESID 54 (I): N 121.200 121.200 117.609 3.591 RESID 54 (I): HA 3.320 3.320 3.864 -0.544 RESID 54 (I): C 178.700 178.700 177.482 1.218 RESID 54 (I): CA 66.000 66.000 63.303 2.697 RESID 54 (I): CB 37.700 37.700 38.039 -0.339 RESID 54 (I): H 7.820 7.820 7.449 0.371 RESID 55 (R): N 118.900 118.900 119.506 -0.606 RESID 55 (R): HA 4.310 4.310 4.336 -0.026 RESID 55 (R): C 178.600 178.600 177.926 0.674 RESID 55 (R): CA 59.900 59.900 58.562 1.337 RESID 55 (R): CB 31.500 31.500 29.955 1.545 RESID 55 (R): H 8.250 8.250 7.331 0.919 RESID 56 (Q): N 115.800 115.800 117.206 -1.406 RESID 56 (Q): C 178.100 178.100 176.656 1.444 RESID 56 (Q): CA 58.000 58.000 58.285 -0.285 RESID 56 (Q): CB 28.800 28.800 28.968 -0.168 RESID 56 (Q): H 7.920 7.920 7.867 0.053 RESID 57 (A): N 121.600 121.600 120.479 1.121 RESID 57 (A): HA 4.180 4.180 4.300 -0.120 RESID 57 (A): C 179.600 179.600 177.209 2.391 RESID 57 (A): CA 54.500 54.500 52.884 1.616 RESID 57 (A): CB 18.900 18.900 20.600 -1.700 RESID 57 (A): H 8.490 8.490 7.588 0.902 RESID 58 (C): N 114.000 114.000 118.931 -4.931 RESID 58 (C): HA 5.130 5.130 4.542 0.588 RESID 58 (C): C 175.000 175.000 174.573 0.427 RESID 58 (C): CA 52.700 52.700 59.824 -7.123 RESID 58 (C): CB 39.800 39.800 24.447 15.353 RESID 58 (C): H 8.370 8.370 7.920 0.450 RESID 59 (A): N 124.900 124.900 128.891 -3.991 RESID 59 (A): HA 4.270 4.270 4.550 -0.280 RESID 59 (A): C 179.200 179.200 178.336 0.864 RESID 59 (A): CA 56.500 56.500 53.925 2.575 RESID 59 (A): CB 18.800 18.800 19.545 -0.745 RESID 59 (A): H 7.200 7.200 7.960 -0.760 RESID 60 (Q): N 115.800 115.800 120.182 -4.382 RESID 60 (Q): HA 4.480 4.480 4.341 0.139 RESID 60 (Q): CA 61.200 61.200 61.046 0.154 RESID 60 (Q): CB 24.700 24.700 26.919 -2.219 RESID 60 (Q): H 9.040 9.040 8.830 0.210 RESID 61 (P): C 179.700 179.700 177.587 2.113 RESID 61 (P): CA 65.600 65.600 65.174 0.426 RESID 61 (P): CB 30.800 30.800 31.086 -0.286 RESID 62 (F): N 120.500 120.500 119.414 1.086 RESID 62 (F): HA 4.280 4.280 4.332 -0.052 RESID 62 (F): C 176.400 176.400 176.682 -0.282 RESID 62 (F): CA 62.400 62.400 59.194 3.205 RESID 62 (F): CB 38.600 38.600 38.749 -0.149 RESID 62 (F): H 8.500 8.500 8.107 0.393 RESID 63 (E): N 120.200 120.200 119.518 0.682 RESID 63 (E): HA 4.030 4.030 3.536 0.494 RESID 63 (E): C 179.300 179.300 178.633 0.667 RESID 63 (E): CA 59.200 59.200 59.220 -0.020 RESID 63 (E): CB 28.500 28.500 29.410 -0.910 RESID 63 (E): H 8.900 8.900 8.319 0.581 RESID 64 (A): N 120.600 120.600 122.451 -1.851 RESID 64 (A): HA 3.870 3.870 3.916 -0.046 RESID 64 (A): C 180.500 180.500 179.474 1.026 RESID 64 (A): CA 54.700 54.700 54.825 -0.125 RESID 64 (A): CB 18.100 18.100 18.268 -0.168 RESID 64 (A): H 8.150 8.150 7.155 0.995 RESID 65 (F): N 120.000 120.000 117.474 2.526 RESID 65 (F): HA 4.320 4.320 4.131 0.189 RESID 65 (F): C 175.400 175.400 178.060 -2.660 RESID 65 (F): CA 59.800 59.800 60.000 -0.200 RESID 65 (F): CB 38.000 38.000 37.778 0.222 RESID 65 (F): H 7.810 7.810 7.013 0.797 RESID 66 (E): N 119.400 119.400 118.521 0.879 RESID 66 (E): HA 4.170 4.170 3.885 0.285 RESID 66 (E): C 178.800 178.800 178.736 0.064 RESID 66 (E): CA 60.200 60.200 59.233 0.967 RESID 66 (E): CB 29.100 29.100 29.147 -0.047 RESID 66 (E): H 8.330 8.330 7.789 0.541 RESID 67 (E): N 118.600 118.600 119.089 -0.489 RESID 67 (E): HA 3.970 3.970 4.166 -0.196 RESID 67 (E): C 177.700 177.700 178.327 -0.627 RESID 67 (E): CA 58.800 58.800 58.663 0.137 RESID 67 (E): CB 28.700 28.700 29.811 -1.111 RESID 67 (E): H 8.240 8.240 7.739 0.501 RESID 68 (C): N 119.100 119.100 119.372 -0.272 RESID 68 (C): HA 4.080 4.080 4.222 -0.142 RESID 68 (C): C 177.900 177.900 177.525 0.375 RESID 68 (C): CA 60.600 60.600 63.394 -2.794 RESID 68 (C): CB 39.000 39.000 26.402 12.598 RESID 68 (C): H 7.580 7.580 7.975 -0.395 RESID 69 (L): N 122.000 122.000 118.945 3.055 RESID 69 (L): HA 3.700 3.700 4.308 -0.608 RESID 69 (L): C 179.300 179.300 178.805 0.495 RESID 69 (L): CA 57.600 57.600 57.428 0.172 RESID 69 (L): CB 41.000 41.000 41.723 -0.723 RESID 69 (L): H 8.090 8.090 7.760 0.330 RESID 70 (R): N 117.400 117.400 119.481 -2.081 RESID 70 (R): HA 4.010 4.010 3.979 0.031 RESID 70 (R): C 178.500 178.500 178.027 0.473 RESID 70 (R): CA 58.700 58.700 58.934 -0.234 RESID 70 (R): CB 30.100 30.100 29.842 0.258 RESID 70 (R): H 7.600 7.600 7.594 0.006 RESID 71 (Q): N 115.800 115.800 115.039 0.761 RESID 71 (Q): HA 4.290 4.290 4.458 -0.168 RESID 71 (Q): C 176.200 176.200 175.942 0.258 RESID 71 (Q): CA 56.400 56.400 56.215 0.185 RESID 71 (Q): CB 29.200 29.200 30.963 -1.763 RESID 71 (Q): H 7.580 7.580 7.694 -0.114 RESID 72 (N): N 118.600 118.600 117.217 1.383 RESID 72 (N): HA 4.990 4.990 5.016 -0.026 RESID 72 (N): C 174.800 174.800 175.287 -0.487 RESID 72 (N): CA 53.000 53.000 52.793 0.207 RESID 72 (N): CB 39.800 39.800 38.866 0.934 RESID 72 (N): H 7.750 7.750 8.165 -0.415 RESID 73 (E): N 120.200 120.200 122.534 -2.334 RESID 73 (E): HA 3.960 3.960 3.958 0.002 RESID 73 (E): C 176.800 176.800 176.900 -0.100 RESID 73 (E): CA 59.200 59.200 59.641 -0.440 RESID 73 (E): CB 29.100 29.100 29.795 -0.695 RESID 73 (E): H 7.950 7.950 8.130 -0.180 RESID 74 (A): N 119.200 119.200 118.641 0.559 RESID 74 (A): HA 4.360 4.360 4.450 -0.090 RESID 74 (A): C 175.400 175.400 177.008 -1.608 RESID 74 (A): CA 52.100 52.100 51.942 0.158 RESID 74 (A): CB 18.200 18.200 18.328 -0.127 RESID 74 (A): H 8.320 8.320 8.014 0.306 RESID 75 (A): N 124.400 124.400 122.405 1.995 RESID 75 (A): HA 4.380 4.380 4.703 -0.323 RESID 75 (A): C 177.200 177.200 178.117 -0.917 RESID 75 (A): CA 51.400 51.400 51.811 -0.411 RESID 75 (A): CB 18.000 18.000 19.536 -1.536 RESID 75 (A): H 7.900 7.900 7.475 0.425 RESID 76 (V): N 118.400 118.400 119.570 -1.170 RESID 76 (V): HA 3.790 3.790 4.365 -0.575 RESID 76 (V): CA 65.100 65.100 63.065 2.035 RESID 76 (V): CB 31.300 31.300 31.349 -0.049 RESID 76 (V): H 8.100 8.100 8.249 -0.149 RESID 77 (G): C 175.900 175.900 175.296 0.604 RESID 77 (G): CA 46.400 46.400 46.936 -0.536 RESID 78 (N): N 119.300 119.300 116.872 2.428 RESID 78 (N): HA 4.600 4.600 4.929 -0.329 RESID 78 (N): C 176.700 176.700 173.616 3.084 RESID 78 (N): CA 54.500 54.500 53.099 1.401 RESID 78 (N): CB 37.300 37.300 39.840 -2.540 RESID 78 (N): H 8.200 8.200 7.978 0.222 RESID 79 (C): N 117.200 117.200 118.500 -1.300 RESID 79 (C): HA 5.400 5.400 4.721 0.679 RESID 79 (C): C 175.800 175.800 172.238 3.562 RESID 79 (C): CA 53.500 53.500 59.258 -5.758 RESID 79 (C): CB 39.300 39.300 30.619 8.681 RESID 79 (C): H 8.330 8.330 8.085 0.245 RESID 80 (A): N 125.000 125.000 127.742 -2.742 RESID 80 (A): HA 4.150 4.150 4.718 -0.568 RESID 80 (A): C 179.900 179.900 176.959 2.941 RESID 80 (A): CA 56.200 56.200 51.391 4.809 RESID 80 (A): CB 18.200 18.200 21.344 -3.144 RESID 80 (A): H 7.700 7.700 8.167 -0.467 RESID 81 (E): N 118.900 118.900 125.303 -6.403 RESID 81 (E): HA 3.950 3.950 3.911 0.039 RESID 81 (E): CA 59.000 59.000 59.175 -0.175 RESID 81 (E): CB 28.900 28.900 29.617 -0.717 RESID 81 (E): H 8.920 8.920 8.942 -0.022 RESID 82 (H): C 178.500 178.500 177.322 1.178 RESID 82 (H): CA 56.100 56.100 59.804 -3.704 RESID 83 (M): N 118.800 118.800 117.506 1.294 RESID 83 (M): C 177.200 177.200 178.406 -1.206 RESID 83 (M): CA 58.900 58.900 59.062 -0.162 RESID 83 (M): CB 31.300 31.300 32.425 -1.125 RESID 83 (M): H 7.460 7.460 8.403 -0.943 RESID 84 (R): N 119.500 119.500 117.610 1.890 RESID 84 (R): HA 3.910 3.910 4.056 -0.146 RESID 84 (R): C 178.600 178.600 178.216 0.384 RESID 84 (R): CA 59.900 59.900 57.709 2.191 RESID 84 (R): CB 29.500 29.500 29.138 0.362 RESID 84 (R): H 8.220 8.220 7.464 0.756 RESID 85 (R): N 117.900 117.900 120.589 -2.689 RESID 85 (R): HA 3.920 3.920 4.057 -0.137 RESID 85 (R): C 179.700 179.700 178.775 0.925 RESID 85 (R): CA 59.500 59.500 60.069 -0.569 RESID 85 (R): CB 30.000 30.000 29.954 0.046 RESID 85 (R): H 8.100 8.100 7.636 0.464 RESID 86 (F): N 119.700 119.700 118.065 1.635 RESID 86 (F): HA 4.350 4.350 4.335 0.015 RESID 86 (F): C 175.600 175.600 177.067 -1.467 RESID 86 (F): CA 61.100 61.100 60.496 0.604 RESID 86 (F): CB 37.800 37.800 39.370 -1.570 RESID 86 (F): H 7.930 7.930 8.086 -0.156 RESID 87 (L): N 120.400 120.400 119.711 0.689 RESID 87 (L): HA 3.710 3.710 4.189 -0.479 RESID 87 (L): C 179.200 179.200 178.836 0.364 RESID 87 (L): CA 57.700 57.700 57.292 0.408 RESID 87 (L): CB 40.300 40.300 41.372 -1.072 RESID 87 (L): H 8.640 8.640 7.384 1.256 RESID 88 (Q): N 118.200 118.200 119.229 -1.029 RESID 88 (Q): HA 4.040 4.040 4.162 -0.122 RESID 88 (Q): C 178.000 178.000 178.764 -0.764 RESID 88 (Q): CA 58.700 58.700 58.974 -0.274 RESID 88 (Q): CB 28.000 28.000 28.459 -0.459 RESID 88 (Q): H 8.380 8.380 8.657 -0.277 RESID 89 (C): N 119.000 119.000 117.018 1.982 RESID 89 (C): HA 4.050 4.050 4.153 -0.103 RESID 89 (C): C 176.600 176.600 177.090 -0.490 RESID 89 (C): CA 60.100 60.100 61.965 -1.865 RESID 89 (C): CB 39.500 39.500 25.683 13.817 RESID 89 (C): H 7.390 7.390 7.680 -0.290 RESID 90 (A): N 122.900 122.900 122.568 0.332 RESID 90 (A): HA 3.910 3.910 4.105 -0.195 RESID 90 (A): C 179.200 179.200 179.513 -0.313 RESID 90 (A): CA 54.700 54.700 54.833 -0.133 RESID 90 (A): CB 17.800 17.800 18.499 -0.699 RESID 90 (A): H 8.410 8.410 7.533 0.877 RESID 91 (E): N 115.800 115.800 119.147 -3.347 RESID 91 (E): HA 4.150 4.150 4.015 0.135 RESID 91 (E): C 177.400 177.400 178.490 -1.090 RESID 91 (E): CA 57.900 57.900 58.345 -0.445 RESID 91 (E): CB 29.400 29.400 28.948 0.452 RESID 91 (E): H 7.880 7.880 8.183 -0.303 RESID 92 (Q): N 115.500 115.500 117.623 -2.123 RESID 92 (Q): HA 4.290 4.290 4.169 0.121 RESID 92 (Q): C 176.600 176.600 176.561 0.039 RESID 92 (Q): CA 56.300 56.300 57.508 -1.208 RESID 92 (Q): CB 28.900 28.900 29.496 -0.596 RESID 92 (Q): H 7.450 7.450 8.003 -0.553 N HA C CA CB H RESID 13 (G): -2.250 ----- 1.643 1.704 ----- -0.873 RESID 14 (R): 4.944 -0.328 2.190 2.014 -0.183 0.420 RESID 15 (E): 0.512 -0.002 0.641 2.426 -1.619 2.106 RESID 16 (L): -1.290 ----- ----- 2.128 ----- 0.296 RESID 17 (E): ----- -0.272 -1.693 -0.507 -0.447 ----- RESID 18 (Q): -0.082 -0.112 -1.645 0.186 -0.392 0.937 RESID 19 (Y): 0.452 -0.122 -2.198 1.068 1.148 -1.105 RESID 20 (G): -0.878 ----- 0.431 0.019 ----- 0.037 RESID 21 (Q): -1.318 -0.079 -0.470 -0.550 -1.156 0.397 RESID 22 (C): 2.255 0.007 -2.283 -2.587 13.380 -0.832 RESID 23 (V): -0.737 -0.226 -0.780 -0.284 -2.733 -0.249 RESID 24 (A): -3.645 0.044 -0.469 -0.553 -0.943 -0.681 RESID 25 (A): -4.857 0.215 0.088 -1.553 -0.380 -0.559 RESID 26 (K): 5.896 ----- ----- 4.939 -2.720 -0.040 RESID 27 (P): ----- -0.085 -1.185 0.292 -0.475 ----- RESID 28 (E): -3.391 -0.113 -2.093 -1.391 1.242 -0.156 RESID 29 (S): -4.793 0.223 0.505 -1.597 1.097 -0.624 RESID 30 (W): 3.373 ----- 0.128 0.699 2.082 -0.028 RESID 31 (Q): 4.257 1.000 -1.104 2.765 -1.836 1.580 RESID 32 (R): -3.399 0.235 0.416 -1.136 1.256 0.170 RESID 33 (D): -1.354 -0.372 0.628 0.332 -0.374 0.307 RESID 34 (C): -2.338 0.651 1.516 -3.480 13.832 0.587 RESID 35 (H): -0.701 0.100 1.307 1.559 -0.230 -0.962 RESID 36 (Y): -1.790 0.000 0.014 -1.247 -1.884 0.171 RESID 37 (L): 3.446 0.037 0.229 -1.236 1.212 -1.272 RESID 38 (K): 5.381 ----- 0.152 0.442 -1.083 0.285 RESID 39 (M): -1.047 -0.096 0.607 -1.232 -2.531 0.468 RESID 40 (S): -0.560 -0.021 0.938 0.075 -1.116 -0.738 RESID 41 (I): 3.362 -0.371 0.331 2.414 0.694 -0.631 RESID 42 (A): 0.076 0.113 0.325 -0.181 -1.128 -0.412 RESID 43 (Q): 0.559 -0.116 0.539 0.156 -0.967 0.389 RESID 44 (C): 0.729 -0.031 -0.506 -1.897 13.584 -0.139 RESID 45 (T): -0.537 ----- -0.343 0.651 0.884 1.103 RESID 46 (S): -3.898 0.049 -0.498 -1.169 0.955 0.292 RESID 47 (S): -1.794 0.131 ----- -1.147 1.678 -0.340 RESID 52 (R): ----- 0.657 0.362 0.846 ----- ----- RESID 53 (Q): -0.006 ----- -2.779 1.493 ----- -0.256 RESID 54 (I): 3.591 -0.544 1.218 2.697 -0.339 0.371 RESID 55 (R): -0.606 -0.026 0.674 1.337 1.545 0.919 RESID 56 (Q): -1.406 ----- 1.444 -0.285 -0.168 0.053 RESID 57 (A): 1.121 -0.120 2.391 1.616 -1.700 0.902 RESID 58 (C): -4.931 0.588 0.427 -7.123 15.353 0.450 RESID 59 (A): -3.991 -0.280 0.864 2.575 -0.745 -0.760 RESID 60 (Q): -4.382 0.139 ----- 0.154 -2.219 0.210 RESID 61 (P): ----- ----- 2.113 0.426 -0.286 ----- RESID 62 (F): 1.086 -0.052 -0.282 3.205 -0.149 0.393 RESID 63 (E): 0.682 0.494 0.667 -0.020 -0.910 0.581 RESID 64 (A): -1.851 -0.046 1.026 -0.125 -0.168 0.995 RESID 65 (F): 2.526 0.189 -2.660 -0.200 0.222 0.797 RESID 66 (E): 0.879 0.285 0.064 0.967 -0.047 0.541 RESID 67 (E): -0.489 -0.196 -0.627 0.137 -1.111 0.501 RESID 68 (C): -0.272 -0.142 0.375 -2.794 12.598 -0.395 RESID 69 (L): 3.055 -0.608 0.495 0.172 -0.723 0.330 RESID 70 (R): -2.081 0.031 0.473 -0.234 0.258 0.006 RESID 71 (Q): 0.761 -0.168 0.258 0.185 -1.763 -0.114 RESID 72 (N): 1.383 -0.026 -0.487 0.207 0.934 -0.415 RESID 73 (E): -2.334 0.002 -0.100 -0.440 -0.695 -0.180 RESID 74 (A): 0.559 -0.090 -1.608 0.158 -0.127 0.306 RESID 75 (A): 1.995 -0.323 -0.917 -0.411 -1.536 0.425 RESID 76 (V): -1.170 -0.575 ----- 2.035 -0.049 -0.149 RESID 77 (G): ----- ----- 0.604 -0.536 ----- ----- RESID 78 (N): 2.428 -0.329 3.084 1.401 -2.540 0.222 RESID 79 (C): -1.300 0.679 3.562 -5.758 8.681 0.245 RESID 80 (A): -2.742 -0.568 2.941 4.809 -3.144 -0.467 RESID 81 (E): -6.403 0.039 ----- -0.175 -0.717 -0.022 RESID 82 (H): ----- ----- 1.178 -3.704 ----- ----- RESID 83 (M): 1.294 ----- -1.206 -0.162 -1.125 -0.943 RESID 84 (R): 1.890 -0.146 0.384 2.191 0.362 0.756 RESID 85 (R): -2.689 -0.137 0.925 -0.569 0.046 0.464 RESID 86 (F): 1.635 0.015 -1.467 0.604 -1.570 -0.156 RESID 87 (L): 0.689 -0.479 0.364 0.408 -1.072 1.256 RESID 88 (Q): -1.029 -0.122 -0.764 -0.274 -0.459 -0.277 RESID 89 (C): 1.982 -0.103 -0.490 -1.865 13.817 -0.290 RESID 90 (A): 0.332 -0.195 -0.313 -0.133 -0.699 0.877 RESID 91 (E): -3.347 0.135 -1.090 -0.445 0.452 -0.303 RESID 92 (Q): -2.123 0.121 0.039 -1.208 -0.596 -0.553 DATA CS_STAT_INFO N RMS: 2.657 ppm Count: 71 Average Difference: 0.357 +/- 2.652 ppm DATA CS_STAT_INFO HA RMS: 0.303 ppm Count: 65 Average Difference: 0.025 +/- 0.305 ppm DATA CS_STAT_INFO C RMS: 1.272 ppm Count: 71 Average Difference: -0.117 +/- 1.276 ppm DATA CS_STAT_INFO CA RMS: 1.985 ppm Count: 77 Average Difference: 0.022 +/- 1.998 ppm DATA CS_STAT_INFO CB RMS: 4.417 ppm Count: 70 Average Difference: -0.966 +/- 4.341 ppm DATA CS_STAT_INFO HN RMS: 0.647 ppm Count: 71 Average Difference: -0.078 +/- 0.647 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 12 (C): N 117.500 117.500 120.503 -3.003 RESID 12 (C): C 175.500 175.500 175.837 -0.337 RESID 12 (C): CA 53.700 53.700 58.181 -4.481 RESID 12 (C): CB 36.700 36.700 29.755 6.945 RESID 12 (C): H 8.280 8.280 8.992 -0.712 RESID 13 (G): N 108.700 108.700 109.040 -0.340 RESID 13 (G): C 176.600 176.600 175.498 1.102 RESID 13 (G): CA 47.900 47.900 46.327 1.573 RESID 13 (G): H 8.080 8.080 8.624 -0.544 RESID 14 (R): N 123.300 123.300 121.629 1.671 RESID 14 (R): HA 3.960 3.960 4.253 -0.293 RESID 14 (R): C 179.300 179.300 177.925 1.375 RESID 14 (R): CA 59.200 59.200 58.026 1.174 RESID 14 (R): CB 29.100 29.100 29.000 0.100 RESID 14 (R): H 8.630 8.630 8.602 0.028 RESID 15 (E): N 121.900 121.900 119.923 1.977 RESID 15 (E): HA 4.170 4.170 4.135 0.035 RESID 15 (E): C 177.900 177.900 178.271 -0.371 RESID 15 (E): CA 61.100 61.100 58.970 2.130 RESID 15 (E): CB 28.200 28.200 28.194 0.006 RESID 15 (E): H 9.670 9.670 8.437 1.233 RESID 16 (L): N 119.400 119.400 120.488 -1.088 RESID 16 (L): CA 59.900 59.900 56.908 2.992 RESID 16 (L): H 8.090 8.090 7.632 0.458 RESID 17 (E): HA 3.680 3.680 4.048 -0.368 RESID 17 (E): C 177.200 177.200 178.898 -1.698 RESID 17 (E): CA 59.300 59.300 59.271 0.029 RESID 17 (E): CB 29.000 29.000 30.035 -1.035 RESID 18 (Q): N 118.500 118.500 119.417 -0.917 RESID 18 (Q): HA 4.040 4.040 4.128 -0.088 RESID 18 (Q): C 177.200 177.200 178.198 -0.998 RESID 18 (Q): CA 59.000 59.000 58.579 0.421 RESID 18 (Q): CB 28.700 28.700 28.820 -0.120 RESID 18 (Q): H 8.560 8.560 8.275 0.285 RESID 19 (Y): N 120.700 120.700 120.042 0.658 RESID 19 (Y): HA 4.280 4.280 4.553 -0.273 RESID 19 (Y): C 176.600 176.600 177.813 -1.213 RESID 19 (Y): CA 62.100 62.100 60.209 1.891 RESID 19 (Y): CB 38.900 38.900 38.382 0.518 RESID 19 (Y): H 8.120 8.120 7.957 0.163 RESID 20 (G): N 105.600 105.600 107.036 -1.436 RESID 20 (G): C 176.700 176.700 176.026 0.674 RESID 20 (G): CA 47.100 47.100 47.051 0.049 RESID 20 (G): H 8.390 8.390 7.862 0.528 RESID 21 (Q): N 120.300 120.300 121.296 -0.996 RESID 21 (Q): HA 4.050 4.050 4.067 -0.017 RESID 21 (Q): C 178.000 178.000 178.317 -0.317 RESID 21 (Q): CA 58.600 58.600 59.310 -0.711 RESID 21 (Q): CB 27.600 27.600 28.552 -0.952 RESID 21 (Q): H 8.130 8.130 7.707 0.423 RESID 22 (C): N 121.500 121.500 118.980 2.520 RESID 22 (C): HA 4.280 4.280 4.481 -0.201 RESID 22 (C): C 175.400 175.400 177.314 -1.914 RESID 22 (C): CA 60.600 60.600 62.604 -2.004 RESID 22 (C): CB 39.900 39.900 26.104 13.796 RESID 22 (C): H 7.610 7.610 7.644 -0.034 RESID 23 (V): N 119.900 119.900 120.272 -0.372 RESID 23 (V): HA 3.790 3.790 4.176 -0.386 RESID 23 (V): C 177.100 177.100 177.239 -0.139 RESID 23 (V): CA 65.900 65.900 64.455 1.445 RESID 23 (V): CB 29.300 29.300 31.400 -2.100 RESID 23 (V): H 8.040 8.040 7.490 0.550 RESID 24 (A): N 117.400 117.400 121.820 -4.420 RESID 24 (A): HA 4.100 4.100 4.109 -0.009 RESID 24 (A): C 178.600 178.600 179.077 -0.477 RESID 24 (A): CA 54.100 54.100 54.509 -0.409 RESID 24 (A): CB 17.900 17.900 18.766 -0.866 RESID 24 (A): H 7.430 7.430 7.899 -0.469 RESID 25 (A): N 116.100 116.100 121.013 -4.913 RESID 25 (A): HA 4.330 4.330 4.164 0.166 RESID 25 (A): C 178.100 178.100 178.056 0.044 RESID 25 (A): CA 52.600 52.600 53.894 -1.294 RESID 25 (A): CB 19.100 19.100 19.562 -0.462 RESID 25 (A): H 7.120 7.120 7.749 -0.629 RESID 26 (K): N 119.200 119.200 113.872 5.328 RESID 26 (K): CA 58.700 58.700 53.743 4.957 RESID 26 (K): CB 32.100 32.100 34.726 -2.626 RESID 26 (K): H 7.560 7.560 7.412 0.148 RESID 27 (P): HA 4.210 4.210 4.331 -0.121 RESID 27 (P): C 177.000 177.000 178.132 -1.132 RESID 27 (P): CA 65.900 65.900 65.469 0.431 RESID 27 (P): CB 31.600 31.600 32.002 -0.402 RESID 28 (E): N 114.600 114.600 118.519 -3.919 RESID 28 (E): HA 4.450 4.450 4.690 -0.240 RESID 28 (E): C 176.100 176.100 178.764 -2.664 RESID 28 (E): CA 57.200 57.200 58.395 -1.195 RESID 28 (E): CB 29.600 29.600 28.352 1.248 RESID 28 (E): H 8.770 8.770 8.935 -0.165 RESID 29 (S): N 111.000 111.000 114.744 -3.744 RESID 29 (S): HA 4.510 4.510 4.259 0.251 RESID 29 (S): C 176.600 176.600 176.032 0.568 RESID 29 (S): CA 58.500 58.500 60.959 -2.458 RESID 29 (S): CB 63.800 63.800 62.566 1.234 RESID 29 (S): H 7.750 7.750 8.461 -0.711 RESID 30 (W): N 125.000 125.000 121.105 3.895 RESID 30 (W): C 177.200 177.200 177.615 -0.415 RESID 30 (W): CA 60.000 60.000 59.750 0.250 RESID 30 (W): CB 29.500 29.500 27.387 2.113 RESID 30 (W): H 7.820 7.820 7.728 0.092 RESID 31 (Q): N 123.600 123.600 117.748 5.852 RESID 31 (Q): HA 4.450 4.450 3.461 0.989 RESID 31 (Q): C 176.800 176.800 176.952 -0.152 RESID 31 (Q): CA 59.900 59.900 57.033 2.866 RESID 31 (Q): CB 26.500 26.500 28.435 -1.935 RESID 31 (Q): H 8.240 8.240 6.569 1.671 RESID 32 (R): N 115.900 115.900 118.123 -2.223 RESID 32 (R): HA 4.280 4.280 3.926 0.354 RESID 32 (R): C 178.900 178.900 178.315 0.585 RESID 32 (R): CA 57.400 57.400 58.802 -1.402 RESID 32 (R): CB 31.300 31.300 30.342 0.958 RESID 32 (R): H 7.450 7.450 7.134 0.316 RESID 33 (D): N 117.700 117.700 118.799 -1.099 RESID 33 (D): HA 4.140 4.140 4.469 -0.329 RESID 33 (D): C 177.600 177.600 176.883 0.717 RESID 33 (D): CA 57.200 57.200 56.254 0.946 RESID 33 (D): CB 40.900 40.900 41.079 -0.179 RESID 33 (D): H 8.760 8.760 8.322 0.438 RESID 34 (C): N 113.300 113.300 115.481 -2.181 RESID 34 (C): HA 5.400 5.400 4.536 0.864 RESID 34 (C): C 175.800 175.800 174.157 1.643 RESID 34 (C): CA 53.100 53.100 56.648 -3.548 RESID 34 (C): CB 39.500 39.500 25.867 13.633 RESID 34 (C): H 8.260 8.260 7.572 0.688 RESID 35 (H): N 124.200 124.200 124.055 0.145 RESID 35 (H): HA 4.350 4.350 4.182 0.168 RESID 35 (H): C 177.400 177.400 176.359 1.041 RESID 35 (H): CA 61.000 61.000 58.632 2.368 RESID 35 (H): CB 30.600 30.600 31.038 -0.438 RESID 35 (H): H 7.520 7.520 8.228 -0.708 RESID 36 (Y): N 117.100 117.100 115.773 1.327 RESID 36 (Y): HA 4.300 4.300 4.438 -0.138 RESID 36 (Y): C 177.700 177.700 176.895 0.805 RESID 36 (Y): CA 60.600 60.600 58.818 1.782 RESID 36 (Y): CB 36.200 36.200 37.417 -1.217 RESID 36 (Y): H 8.930 8.930 7.933 0.997 RESID 37 (L): N 122.000 122.000 119.608 2.392 RESID 37 (L): HA 4.170 4.170 4.225 -0.055 RESID 37 (L): C 179.400 179.400 178.915 0.485 RESID 37 (L): CA 56.500 56.500 56.674 -0.174 RESID 37 (L): CB 42.400 42.400 41.606 0.794 RESID 37 (L): H 6.940 6.940 7.406 -0.466 RESID 38 (K): N 125.300 125.300 120.385 4.915 RESID 38 (K): C 179.600 179.600 178.446 1.154 RESID 38 (K): CA 59.600 59.600 58.964 0.636 RESID 38 (K): CB 31.000 31.000 32.260 -1.260 RESID 38 (K): H 7.880 7.880 7.649 0.231 RESID 39 (M): N 117.600 117.600 118.063 -0.463 RESID 39 (M): HA 4.120 4.120 4.300 -0.180 RESID 39 (M): C 178.900 178.900 178.140 0.760 RESID 39 (M): CA 57.200 57.200 58.164 -0.964 RESID 39 (M): CB 30.000 30.000 32.722 -2.722 RESID 39 (M): H 8.090 8.090 7.653 0.437 RESID 40 (S): N 115.900 115.900 115.781 0.119 RESID 40 (S): HA 4.290 4.290 4.433 -0.143 RESID 40 (S): C 177.400 177.400 176.446 0.954 RESID 40 (S): CA 61.700 61.700 61.435 0.265 RESID 40 (S): CB 62.500 62.500 63.179 -0.679 RESID 40 (S): H 7.600 7.600 7.686 -0.086 RESID 41 (I): N 121.900 121.900 117.811 4.089 RESID 41 (I): HA 3.540 3.540 4.038 -0.498 RESID 41 (I): C 177.500 177.500 177.404 0.096 RESID 41 (I): CA 66.100 66.100 63.663 2.438 RESID 41 (I): CB 37.900 37.900 37.314 0.586 RESID 41 (I): H 7.540 7.540 7.585 -0.045 RESID 42 (A): N 122.600 122.600 121.143 1.457 RESID 42 (A): HA 4.180 4.180 4.100 0.080 RESID 42 (A): C 180.200 180.200 179.316 0.884 RESID 42 (A): CA 54.800 54.800 54.137 0.663 RESID 42 (A): CB 17.300 17.300 18.386 -1.086 RESID 42 (A): H 7.420 7.420 7.546 -0.126 RESID 43 (Q): N 118.400 118.400 118.781 -0.381 RESID 43 (Q): HA 3.970 3.970 4.047 -0.077 RESID 43 (Q): C 178.500 178.500 178.501 -0.001 RESID 43 (Q): CA 58.700 58.700 59.206 -0.506 RESID 43 (Q): CB 27.800 27.800 29.057 -1.257 RESID 43 (Q): H 8.290 8.290 7.957 0.333 RESID 44 (C): N 119.500 119.500 116.059 3.441 RESID 44 (C): HA 4.090 4.090 4.370 -0.280 RESID 44 (C): C 176.500 176.500 176.242 0.258 RESID 44 (C): CA 60.300 60.300 60.769 -0.469 RESID 44 (C): CB 39.900 39.900 26.052 13.848 RESID 44 (C): H 7.590 7.590 7.778 -0.188 RESID 45 (T): N 113.000 113.000 114.403 -1.403 RESID 45 (T): C 175.900 175.900 175.664 0.236 RESID 45 (T): CA 65.400 65.400 64.383 1.017 RESID 45 (T): CB 68.800 68.800 68.109 0.691 RESID 45 (T): H 8.810 8.810 7.638 1.172 RESID 46 (S): N 113.200 113.200 116.641 -3.441 RESID 46 (S): HA 4.380 4.380 4.217 0.163 RESID 46 (S): C 175.600 175.600 175.180 0.420 RESID 46 (S): CA 60.000 60.000 61.027 -1.027 RESID 46 (S): CB 63.900 63.900 63.443 0.457 RESID 46 (S): H 7.890 7.890 7.970 -0.080 RESID 47 (S): N 114.100 114.100 112.826 1.274 RESID 47 (S): HA 4.390 4.390 4.595 -0.205 RESID 47 (S): CA 59.100 59.100 59.093 0.007 RESID 47 (S): CB 64.800 64.800 65.105 -0.305 RESID 47 (S): H 7.770 7.770 7.970 -0.200 RESID 52 (R): HA 4.590 4.590 4.152 0.438 RESID 52 (R): C 178.500 178.500 178.021 0.479 RESID 52 (R): CA 60.000 60.000 58.577 1.423 RESID 53 (Q): N 117.700 117.700 117.082 0.618 RESID 53 (Q): C 175.000 175.000 178.318 -3.318 RESID 53 (Q): CA 60.200 60.200 58.766 1.434 RESID 53 (Q): H 8.110 8.110 8.650 -0.540 RESID 54 (I): N 121.200 121.200 115.114 6.086 RESID 54 (I): HA 3.320 3.320 3.872 -0.552 RESID 54 (I): C 178.700 178.700 177.925 0.775 RESID 54 (I): CA 66.000 66.000 63.809 2.191 RESID 54 (I): CB 37.700 37.700 37.363 0.337 RESID 54 (I): H 7.820 7.820 7.998 -0.178 RESID 55 (R): N 118.900 118.900 119.839 -0.939 RESID 55 (R): HA 4.310 4.310 4.029 0.281 RESID 55 (R): C 178.600 178.600 178.166 0.434 RESID 55 (R): CA 59.900 59.900 58.635 1.265 RESID 55 (R): CB 31.500 31.500 29.957 1.543 RESID 55 (R): H 8.250 8.250 7.515 0.735 RESID 56 (Q): N 115.800 115.800 119.418 -3.618 RESID 56 (Q): C 178.100 178.100 177.019 1.081 RESID 56 (Q): CA 58.000 58.000 58.197 -0.197 RESID 56 (Q): CB 28.800 28.800 28.302 0.498 RESID 56 (Q): H 7.920 7.920 7.856 0.064 RESID 57 (A): N 121.600 121.600 121.434 0.166 RESID 57 (A): HA 4.180 4.180 4.035 0.145 RESID 57 (A): C 179.600 179.600 177.833 1.767 RESID 57 (A): CA 54.500 54.500 53.353 1.147 RESID 57 (A): CB 18.900 18.900 19.049 -0.149 RESID 57 (A): H 8.490 8.490 7.622 0.868 RESID 58 (C): N 114.000 114.000 117.575 -3.575 RESID 58 (C): HA 5.130 5.130 4.206 0.924 RESID 58 (C): C 175.000 175.000 174.631 0.369 RESID 58 (C): CA 52.700 52.700 60.932 -8.232 RESID 58 (C): CB 39.800 39.800 24.835 14.965 RESID 58 (C): H 8.370 8.370 7.691 0.679 RESID 59 (A): N 124.900 124.900 128.359 -3.459 RESID 59 (A): HA 4.270 4.270 4.527 -0.257 RESID 59 (A): C 179.200 179.200 178.902 0.298 RESID 59 (A): CA 56.500 56.500 53.205 3.296 RESID 59 (A): CB 18.800 18.800 19.900 -1.100 RESID 59 (A): H 7.200 7.200 8.221 -1.021 RESID 60 (Q): N 115.800 115.800 119.506 -3.706 RESID 60 (Q): HA 4.480 4.480 4.076 0.404 RESID 60 (Q): CA 61.200 61.200 61.032 0.168 RESID 60 (Q): CB 24.700 24.700 26.945 -2.245 RESID 60 (Q): H 9.040 9.040 8.780 0.260 RESID 61 (P): C 179.700 179.700 177.821 1.879 RESID 61 (P): CA 65.600 65.600 65.584 0.016 RESID 61 (P): CB 30.800 30.800 31.012 -0.212 RESID 62 (F): N 120.500 120.500 118.757 1.743 RESID 62 (F): HA 4.280 4.280 4.330 -0.050 RESID 62 (F): C 176.400 176.400 176.627 -0.227 RESID 62 (F): CA 62.400 62.400 60.468 1.932 RESID 62 (F): CB 38.600 38.600 39.150 -0.550 RESID 62 (F): H 8.500 8.500 8.030 0.470 RESID 63 (E): N 120.200 120.200 120.740 -0.540 RESID 63 (E): HA 4.030 4.030 3.770 0.260 RESID 63 (E): C 179.300 179.300 177.879 1.421 RESID 63 (E): CA 59.200 59.200 59.548 -0.348 RESID 63 (E): CB 28.500 28.500 29.616 -1.116 RESID 63 (E): H 8.900 8.900 8.373 0.527 RESID 64 (A): N 120.600 120.600 122.134 -1.534 RESID 64 (A): HA 3.870 3.870 3.889 -0.019 RESID 64 (A): C 180.500 180.500 179.786 0.714 RESID 64 (A): CA 54.700 54.700 54.886 -0.186 RESID 64 (A): CB 18.100 18.100 17.985 0.115 RESID 64 (A): H 8.150 8.150 7.242 0.908 RESID 65 (F): N 120.000 120.000 116.412 3.588 RESID 65 (F): HA 4.320 4.320 4.135 0.185 RESID 65 (F): C 175.400 175.400 177.593 -2.193 RESID 65 (F): CA 59.800 59.800 59.398 0.402 RESID 65 (F): CB 38.000 38.000 37.751 0.249 RESID 65 (F): H 7.810 7.810 6.852 0.958 RESID 66 (E): N 119.400 119.400 120.764 -1.364 RESID 66 (E): HA 4.170 4.170 3.968 0.202 RESID 66 (E): C 178.800 178.800 179.148 -0.348 RESID 66 (E): CA 60.200 60.200 59.361 0.839 RESID 66 (E): CB 29.100 29.100 29.025 0.075 RESID 66 (E): H 8.330 8.330 7.840 0.490 RESID 67 (E): N 118.600 118.600 118.814 -0.214 RESID 67 (E): HA 3.970 3.970 4.106 -0.136 RESID 67 (E): C 177.700 177.700 178.601 -0.901 RESID 67 (E): CA 58.800 58.800 58.902 -0.102 RESID 67 (E): CB 28.700 28.700 29.655 -0.955 RESID 67 (E): H 8.240 8.240 8.208 0.032 RESID 68 (C): N 119.100 119.100 118.837 0.263 RESID 68 (C): HA 4.080 4.080 4.153 -0.073 RESID 68 (C): C 177.900 177.900 177.402 0.498 RESID 68 (C): CA 60.600 60.600 63.313 -2.713 RESID 68 (C): CB 39.000 39.000 26.410 12.590 RESID 68 (C): H 7.580 7.580 7.775 -0.195 RESID 69 (L): N 122.000 122.000 118.588 3.412 RESID 69 (L): HA 3.700 3.700 4.274 -0.574 RESID 69 (L): C 179.300 179.300 178.958 0.342 RESID 69 (L): CA 57.600 57.600 57.399 0.201 RESID 69 (L): CB 41.000 41.000 41.536 -0.536 RESID 69 (L): H 8.090 8.090 7.746 0.344 RESID 70 (R): N 117.400 117.400 119.282 -1.882 RESID 70 (R): HA 4.010 4.010 4.005 0.005 RESID 70 (R): C 178.500 178.500 178.035 0.465 RESID 70 (R): CA 58.700 58.700 58.504 0.196 RESID 70 (R): CB 30.100 30.100 30.135 -0.035 RESID 70 (R): H 7.600 7.600 7.700 -0.100 RESID 71 (Q): N 115.800 115.800 115.259 0.541 RESID 71 (Q): HA 4.290 4.290 4.453 -0.163 RESID 71 (Q): C 176.200 176.200 175.783 0.417 RESID 71 (Q): CA 56.400 56.400 56.539 -0.139 RESID 71 (Q): CB 29.200 29.200 29.799 -0.598 RESID 71 (Q): H 7.580 7.580 7.759 -0.179 RESID 72 (N): N 118.600 118.600 118.122 0.478 RESID 72 (N): HA 4.990 4.990 4.860 0.130 RESID 72 (N): C 174.800 174.800 174.653 0.147 RESID 72 (N): CA 53.000 53.000 53.043 -0.043 RESID 72 (N): CB 39.800 39.800 39.102 0.698 RESID 72 (N): H 7.750 7.750 7.762 -0.012 RESID 73 (E): N 120.200 120.200 122.831 -2.631 RESID 73 (E): HA 3.960 3.960 3.961 -0.001 RESID 73 (E): C 176.800 176.800 176.580 0.220 RESID 73 (E): CA 59.200 59.200 59.327 -0.127 RESID 73 (E): CB 29.100 29.100 29.747 -0.647 RESID 73 (E): H 7.950 7.950 8.138 -0.188 RESID 74 (A): N 119.200 119.200 119.374 -0.174 RESID 74 (A): HA 4.360 4.360 4.429 -0.069 RESID 74 (A): C 175.400 175.400 177.038 -1.638 RESID 74 (A): CA 52.100 52.100 51.878 0.222 RESID 74 (A): CB 18.200 18.200 18.229 -0.029 RESID 74 (A): H 8.320 8.320 8.015 0.305 RESID 75 (A): N 124.400 124.400 122.248 2.152 RESID 75 (A): HA 4.380 4.380 4.692 -0.312 RESID 75 (A): C 177.200 177.200 178.174 -0.974 RESID 75 (A): CA 51.400 51.400 51.725 -0.325 RESID 75 (A): CB 18.000 18.000 19.546 -1.546 RESID 75 (A): H 7.900 7.900 7.494 0.406 RESID 76 (V): N 118.400 118.400 118.960 -0.560 RESID 76 (V): HA 3.790 3.790 4.281 -0.491 RESID 76 (V): CA 65.100 65.100 63.932 1.167 RESID 76 (V): CB 31.300 31.300 31.171 0.129 RESID 76 (V): H 8.100 8.100 8.201 -0.101 RESID 77 (G): C 175.900 175.900 175.570 0.330 RESID 77 (G): CA 46.400 46.400 46.233 0.167 RESID 78 (N): N 119.300 119.300 117.714 1.586 RESID 78 (N): HA 4.600 4.600 4.856 -0.256 RESID 78 (N): C 176.700 176.700 175.202 1.498 RESID 78 (N): CA 54.500 54.500 53.909 0.591 RESID 78 (N): CB 37.300 37.300 40.614 -3.314 RESID 78 (N): H 8.200 8.200 7.824 0.376 RESID 79 (C): N 117.200 117.200 115.928 1.272 RESID 79 (C): HA 5.400 5.400 4.811 0.589 RESID 79 (C): C 175.800 175.800 172.735 3.065 RESID 79 (C): CA 53.500 53.500 56.103 -2.603 RESID 79 (C): CB 39.300 39.300 30.654 8.646 RESID 79 (C): H 8.330 8.330 7.562 0.768 RESID 80 (A): N 125.000 125.000 124.688 0.312 RESID 80 (A): HA 4.150 4.150 4.699 -0.549 RESID 80 (A): C 179.900 179.900 177.466 2.434 RESID 80 (A): CA 56.200 56.200 50.577 5.623 RESID 80 (A): CB 18.200 18.200 19.406 -1.206 RESID 80 (A): H 7.700 7.700 8.496 -0.796 RESID 81 (E): N 118.900 118.900 126.568 -7.668 RESID 81 (E): HA 3.950 3.950 3.691 0.259 RESID 81 (E): CA 59.000 59.000 59.361 -0.361 RESID 81 (E): CB 28.900 28.900 29.397 -0.497 RESID 81 (E): H 8.920 8.920 8.974 -0.054 RESID 82 (H): C 178.500 178.500 177.223 1.277 RESID 82 (H): CA 56.100 56.100 60.270 -4.170 RESID 83 (M): N 118.800 118.800 117.431 1.369 RESID 83 (M): C 177.200 177.200 178.570 -1.370 RESID 83 (M): CA 58.900 58.900 58.001 0.900 RESID 83 (M): CB 31.300 31.300 32.657 -1.357 RESID 83 (M): H 7.460 7.460 8.262 -0.802 RESID 84 (R): N 119.500 119.500 118.948 0.552 RESID 84 (R): HA 3.910 3.910 3.886 0.024 RESID 84 (R): C 178.600 178.600 178.096 0.504 RESID 84 (R): CA 59.900 59.900 58.304 1.595 RESID 84 (R): CB 29.500 29.500 28.772 0.728 RESID 84 (R): H 8.220 8.220 8.300 -0.080 RESID 85 (R): N 117.900 117.900 120.132 -2.232 RESID 85 (R): HA 3.920 3.920 4.222 -0.302 RESID 85 (R): C 179.700 179.700 178.838 0.862 RESID 85 (R): CA 59.500 59.500 59.779 -0.279 RESID 85 (R): CB 30.000 30.000 30.159 -0.159 RESID 85 (R): H 8.100 8.100 8.045 0.055 RESID 86 (F): N 119.700 119.700 118.007 1.693 RESID 86 (F): HA 4.350 4.350 4.320 0.030 RESID 86 (F): C 175.600 175.600 177.712 -2.112 RESID 86 (F): CA 61.100 61.100 60.724 0.376 RESID 86 (F): CB 37.800 37.800 38.930 -1.130 RESID 86 (F): H 7.930 7.930 7.620 0.310 RESID 87 (L): N 120.400 120.400 120.920 -0.520 RESID 87 (L): HA 3.710 3.710 4.000 -0.290 RESID 87 (L): C 179.200 179.200 178.366 0.834 RESID 87 (L): CA 57.700 57.700 58.217 -0.517 RESID 87 (L): CB 40.300 40.300 41.723 -1.423 RESID 87 (L): H 8.640 8.640 7.478 1.162 RESID 88 (Q): N 118.200 118.200 119.035 -0.835 RESID 88 (Q): HA 4.040 4.040 4.017 0.023 RESID 88 (Q): C 178.000 178.000 178.749 -0.749 RESID 88 (Q): CA 58.700 58.700 59.534 -0.834 RESID 88 (Q): CB 28.000 28.000 28.412 -0.412 RESID 88 (Q): H 8.380 8.380 8.612 -0.232 RESID 89 (C): N 119.000 119.000 117.041 1.959 RESID 89 (C): HA 4.050 4.050 4.199 -0.149 RESID 89 (C): C 176.600 176.600 177.268 -0.668 RESID 89 (C): CA 60.100 60.100 61.989 -1.889 RESID 89 (C): CB 39.500 39.500 25.761 13.739 RESID 89 (C): H 7.390 7.390 8.006 -0.616 RESID 90 (A): N 122.900 122.900 122.286 0.614 RESID 90 (A): HA 3.910 3.910 4.044 -0.134 RESID 90 (A): C 179.200 179.200 179.810 -0.610 RESID 90 (A): CA 54.700 54.700 54.737 -0.037 RESID 90 (A): CB 17.800 17.800 18.421 -0.621 RESID 90 (A): H 8.410 8.410 7.152 1.258 RESID 91 (E): N 115.800 115.800 119.170 -3.370 RESID 91 (E): HA 4.150 4.150 4.022 0.128 RESID 91 (E): C 177.400 177.400 178.581 -1.181 RESID 91 (E): CA 57.900 57.900 58.481 -0.581 RESID 91 (E): CB 29.400 29.400 29.710 -0.310 RESID 91 (E): H 7.880 7.880 8.307 -0.427 RESID 92 (Q): N 115.500 115.500 117.893 -2.393 RESID 92 (Q): HA 4.290 4.290 4.082 0.208 RESID 92 (Q): C 176.600 176.600 175.945 0.655 RESID 92 (Q): CA 56.300 56.300 58.200 -1.900 RESID 92 (Q): CB 28.900 28.900 29.241 -0.341 RESID 92 (Q): H 7.450 7.450 8.070 -0.620 N HA C CA CB H RESID 13 (G): -0.340 ----- 1.102 1.573 ----- -0.544 RESID 14 (R): 1.671 -0.293 1.375 1.174 0.100 0.028 RESID 15 (E): 1.977 0.035 -0.371 2.130 0.006 1.233 RESID 16 (L): -1.088 ----- ----- 2.992 ----- 0.458 RESID 17 (E): ----- -0.368 -1.698 0.029 -1.035 ----- RESID 18 (Q): -0.917 -0.088 -0.998 0.421 -0.120 0.285 RESID 19 (Y): 0.658 -0.273 -1.213 1.891 0.518 0.163 RESID 20 (G): -1.436 ----- 0.674 0.049 ----- 0.528 RESID 21 (Q): -0.996 -0.017 -0.317 -0.711 -0.952 0.423 RESID 22 (C): 2.520 -0.201 -1.914 -2.004 13.796 -0.034 RESID 23 (V): -0.372 -0.386 -0.139 1.445 -2.100 0.550 RESID 24 (A): -4.420 -0.009 -0.477 -0.409 -0.866 -0.469 RESID 25 (A): -4.913 0.166 0.044 -1.294 -0.462 -0.629 RESID 26 (K): 5.328 ----- ----- 4.957 -2.626 0.148 RESID 27 (P): ----- -0.121 -1.132 0.431 -0.402 ----- RESID 28 (E): -3.919 -0.240 -2.664 -1.195 1.248 -0.165 RESID 29 (S): -3.744 0.251 0.568 -2.458 1.234 -0.711 RESID 30 (W): 3.895 ----- -0.415 0.250 2.113 0.092 RESID 31 (Q): 5.852 0.989 -0.152 2.866 -1.935 1.671 RESID 32 (R): -2.223 0.354 0.585 -1.402 0.958 0.316 RESID 33 (D): -1.099 -0.329 0.717 0.946 -0.179 0.438 RESID 34 (C): -2.181 0.864 1.643 -3.548 13.633 0.688 RESID 35 (H): 0.145 0.168 1.041 2.368 -0.438 -0.708 RESID 36 (Y): 1.327 -0.138 0.805 1.782 -1.217 0.997 RESID 37 (L): 2.392 -0.055 0.485 -0.174 0.794 -0.466 RESID 38 (K): 4.915 ----- 1.154 0.636 -1.260 0.231 RESID 39 (M): -0.463 -0.180 0.760 -0.964 -2.722 0.437 RESID 40 (S): 0.119 -0.143 0.954 0.265 -0.679 -0.086 RESID 41 (I): 4.089 -0.498 0.096 2.438 0.586 -0.045 RESID 42 (A): 1.457 0.080 0.884 0.663 -1.086 -0.126 RESID 43 (Q): -0.381 -0.077 -0.001 -0.506 -1.257 0.333 RESID 44 (C): 3.441 -0.280 0.258 -0.469 13.848 -0.188 RESID 45 (T): -1.403 ----- 0.236 1.017 0.691 1.172 RESID 46 (S): -3.441 0.163 0.420 -1.027 0.457 -0.080 RESID 47 (S): 1.274 -0.205 ----- 0.007 -0.305 -0.200 RESID 52 (R): ----- 0.438 0.479 1.423 ----- ----- RESID 53 (Q): 0.618 ----- -3.318 1.434 ----- -0.540 RESID 54 (I): 6.086 -0.552 0.775 2.191 0.337 -0.178 RESID 55 (R): -0.939 0.281 0.434 1.265 1.543 0.735 RESID 56 (Q): -3.618 ----- 1.081 -0.197 0.498 0.064 RESID 57 (A): 0.166 0.145 1.767 1.147 -0.149 0.868 RESID 58 (C): -3.575 0.924 0.369 -8.232 14.965 0.679 RESID 59 (A): -3.459 -0.257 0.298 3.296 -1.100 -1.021 RESID 60 (Q): -3.706 0.404 ----- 0.168 -2.245 0.260 RESID 61 (P): ----- ----- 1.879 0.016 -0.212 ----- RESID 62 (F): 1.743 -0.050 -0.227 1.932 -0.550 0.470 RESID 63 (E): -0.540 0.260 1.421 -0.348 -1.116 0.527 RESID 64 (A): -1.534 -0.019 0.714 -0.186 0.115 0.908 RESID 65 (F): 3.588 0.185 -2.193 0.402 0.249 0.958 RESID 66 (E): -1.364 0.202 -0.348 0.839 0.075 0.490 RESID 67 (E): -0.214 -0.136 -0.901 -0.102 -0.955 0.032 RESID 68 (C): 0.263 -0.073 0.498 -2.713 12.590 -0.195 RESID 69 (L): 3.412 -0.574 0.342 0.201 -0.536 0.344 RESID 70 (R): -1.882 0.005 0.465 0.196 -0.035 -0.100 RESID 71 (Q): 0.541 -0.163 0.417 -0.139 -0.598 -0.179 RESID 72 (N): 0.478 0.130 0.147 -0.043 0.698 -0.012 RESID 73 (E): -2.631 -0.001 0.220 -0.127 -0.647 -0.188 RESID 74 (A): -0.174 -0.069 -1.638 0.222 -0.029 0.305 RESID 75 (A): 2.152 -0.312 -0.974 -0.325 -1.546 0.406 RESID 76 (V): -0.560 -0.491 ----- 1.167 0.129 -0.101 RESID 77 (G): ----- ----- 0.330 0.167 ----- ----- RESID 78 (N): 1.586 -0.256 1.498 0.591 -3.314 0.376 RESID 79 (C): 1.272 0.589 3.065 -2.603 8.646 0.768 RESID 80 (A): 0.312 -0.549 2.434 5.623 -1.206 -0.796 RESID 81 (E): -7.668 0.259 ----- -0.361 -0.497 -0.054 RESID 82 (H): ----- ----- 1.277 -4.170 ----- ----- RESID 83 (M): 1.369 ----- -1.370 0.900 -1.357 -0.802 RESID 84 (R): 0.552 0.024 0.504 1.595 0.728 -0.080 RESID 85 (R): -2.232 -0.302 0.862 -0.279 -0.159 0.055 RESID 86 (F): 1.693 0.030 -2.112 0.376 -1.130 0.310 RESID 87 (L): -0.520 -0.290 0.834 -0.517 -1.423 1.162 RESID 88 (Q): -0.835 0.023 -0.749 -0.834 -0.412 -0.232 RESID 89 (C): 1.959 -0.149 -0.668 -1.889 13.739 -0.616 RESID 90 (A): 0.614 -0.134 -0.610 -0.037 -0.621 1.258 RESID 91 (E): -3.370 0.128 -1.181 -0.581 -0.310 -0.427 RESID 92 (Q): -2.393 0.208 0.655 -1.900 -0.341 -0.620 DATA CS_STAT_INFO N RMS: 2.657 ppm Count: 71 Average Difference: 0.114 +/- 2.673 ppm DATA CS_STAT_INFO HA RMS: 0.326 ppm Count: 65 Average Difference: 0.023 +/- 0.328 ppm DATA CS_STAT_INFO C RMS: 1.156 ppm Count: 71 Average Difference: -0.119 +/- 1.158 ppm DATA CS_STAT_INFO CA RMS: 1.965 ppm Count: 77 Average Difference: -0.120 +/- 1.974 ppm DATA CS_STAT_INFO CB RMS: 4.374 ppm Count: 70 Average Difference: -1.016 +/- 4.286 ppm DATA CS_STAT_INFO HN RMS: 0.580 ppm Count: 71 Average Difference: -0.139 +/- 0.567 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 12 (C): N 117.500 117.500 121.442 -3.942 RESID 12 (C): C 175.500 175.500 173.386 2.114 RESID 12 (C): CA 53.700 53.700 58.921 -5.221 RESID 12 (C): CB 36.700 36.700 30.067 6.633 RESID 12 (C): H 8.280 8.280 8.162 0.118 RESID 13 (G): N 108.700 108.700 109.246 -0.546 RESID 13 (G): C 176.600 176.600 175.498 1.102 RESID 13 (G): CA 47.900 47.900 45.964 1.936 RESID 13 (G): H 8.080 8.080 8.762 -0.682 RESID 14 (R): N 123.300 123.300 122.786 0.514 RESID 14 (R): HA 3.960 3.960 4.259 -0.299 RESID 14 (R): C 179.300 179.300 177.454 1.846 RESID 14 (R): CA 59.200 59.200 58.203 0.997 RESID 14 (R): CB 29.100 29.100 28.832 0.268 RESID 14 (R): H 8.630 8.630 8.722 -0.092 RESID 15 (E): N 121.900 121.900 119.344 2.556 RESID 15 (E): HA 4.170 4.170 4.167 0.003 RESID 15 (E): C 177.900 177.900 178.468 -0.568 RESID 15 (E): CA 61.100 61.100 58.883 2.217 RESID 15 (E): CB 28.200 28.200 28.510 -0.310 RESID 15 (E): H 9.670 9.670 8.351 1.319 RESID 16 (L): N 119.400 119.400 120.425 -1.025 RESID 16 (L): CA 59.900 59.900 56.925 2.975 RESID 16 (L): H 8.090 8.090 8.129 -0.039 RESID 17 (E): HA 3.680 3.680 3.947 -0.267 RESID 17 (E): C 177.200 177.200 179.349 -2.149 RESID 17 (E): CA 59.300 59.300 59.634 -0.334 RESID 17 (E): CB 29.000 29.000 29.631 -0.631 RESID 18 (Q): N 118.500 118.500 118.632 -0.132 RESID 18 (Q): HA 4.040 4.040 4.139 -0.099 RESID 18 (Q): C 177.200 177.200 178.112 -0.912 RESID 18 (Q): CA 59.000 59.000 58.425 0.575 RESID 18 (Q): CB 28.700 28.700 28.612 0.088 RESID 18 (Q): H 8.560 8.560 8.626 -0.066 RESID 19 (Y): N 120.700 120.700 120.559 0.141 RESID 19 (Y): HA 4.280 4.280 4.314 -0.034 RESID 19 (Y): C 176.600 176.600 178.037 -1.437 RESID 19 (Y): CA 62.100 62.100 60.609 1.491 RESID 19 (Y): CB 38.900 38.900 38.111 0.789 RESID 19 (Y): H 8.120 8.120 7.929 0.191 RESID 20 (G): N 105.600 105.600 105.338 0.262 RESID 20 (G): C 176.700 176.700 176.110 0.590 RESID 20 (G): CA 47.100 47.100 46.575 0.525 RESID 20 (G): H 8.390 8.390 7.893 0.497 RESID 21 (Q): N 120.300 120.300 120.882 -0.582 RESID 21 (Q): HA 4.050 4.050 4.380 -0.330 RESID 21 (Q): C 178.000 178.000 178.316 -0.316 RESID 21 (Q): CA 58.600 58.600 57.842 0.758 RESID 21 (Q): CB 27.600 27.600 28.816 -1.216 RESID 21 (Q): H 8.130 8.130 7.672 0.458 RESID 22 (C): N 121.500 121.500 118.907 2.593 RESID 22 (C): HA 4.280 4.280 4.664 -0.384 RESID 22 (C): C 175.400 175.400 177.084 -1.684 RESID 22 (C): CA 60.600 60.600 61.717 -1.117 RESID 22 (C): CB 39.900 39.900 27.432 12.468 RESID 22 (C): H 7.610 7.610 8.300 -0.690 RESID 23 (V): N 119.900 119.900 120.256 -0.356 RESID 23 (V): HA 3.790 3.790 3.900 -0.110 RESID 23 (V): C 177.100 177.100 177.351 -0.251 RESID 23 (V): CA 65.900 65.900 65.663 0.237 RESID 23 (V): CB 29.300 29.300 31.523 -2.223 RESID 23 (V): H 8.040 8.040 7.482 0.558 RESID 24 (A): N 117.400 117.400 120.691 -3.291 RESID 24 (A): HA 4.100 4.100 4.003 0.097 RESID 24 (A): C 178.600 178.600 178.844 -0.244 RESID 24 (A): CA 54.100 54.100 54.544 -0.444 RESID 24 (A): CB 17.900 17.900 18.593 -0.693 RESID 24 (A): H 7.430 7.430 7.502 -0.072 RESID 25 (A): N 116.100 116.100 120.847 -4.747 RESID 25 (A): HA 4.330 4.330 4.098 0.232 RESID 25 (A): C 178.100 178.100 177.664 0.436 RESID 25 (A): CA 52.600 52.600 53.795 -1.195 RESID 25 (A): CB 19.100 19.100 19.483 -0.383 RESID 25 (A): H 7.120 7.120 7.705 -0.585 RESID 26 (K): N 119.200 119.200 113.253 5.947 RESID 26 (K): CA 58.700 58.700 53.000 5.700 RESID 26 (K): CB 32.100 32.100 33.170 -1.070 RESID 26 (K): H 7.560 7.560 7.557 0.003 RESID 27 (P): HA 4.210 4.210 4.232 -0.022 RESID 27 (P): C 177.000 177.000 178.421 -1.421 RESID 27 (P): CA 65.900 65.900 65.551 0.349 RESID 27 (P): CB 31.600 31.600 32.023 -0.422 RESID 28 (E): N 114.600 114.600 117.910 -3.310 RESID 28 (E): HA 4.450 4.450 4.306 0.144 RESID 28 (E): C 176.100 176.100 178.367 -2.267 RESID 28 (E): CA 57.200 57.200 58.403 -1.203 RESID 28 (E): CB 29.600 29.600 28.425 1.175 RESID 28 (E): H 8.770 8.770 8.758 0.012 RESID 29 (S): N 111.000 111.000 115.757 -4.757 RESID 29 (S): HA 4.510 4.510 4.282 0.228 RESID 29 (S): C 176.600 176.600 175.674 0.926 RESID 29 (S): CA 58.500 58.500 60.628 -2.128 RESID 29 (S): CB 63.800 63.800 62.578 1.222 RESID 29 (S): H 7.750 7.750 8.366 -0.616 RESID 30 (W): N 125.000 125.000 124.164 0.836 RESID 30 (W): C 177.200 177.200 177.962 -0.762 RESID 30 (W): CA 60.000 60.000 60.600 -0.600 RESID 30 (W): CB 29.500 29.500 28.761 0.739 RESID 30 (W): H 7.820 7.820 7.596 0.224 RESID 31 (Q): N 123.600 123.600 116.464 7.136 RESID 31 (Q): HA 4.450 4.450 3.786 0.664 RESID 31 (Q): C 176.800 176.800 177.366 -0.566 RESID 31 (Q): CA 59.900 59.900 57.254 2.646 RESID 31 (Q): CB 26.500 26.500 28.418 -1.918 RESID 31 (Q): H 8.240 8.240 7.469 0.771 RESID 32 (R): N 115.900 115.900 119.257 -3.357 RESID 32 (R): HA 4.280 4.280 4.110 0.170 RESID 32 (R): C 178.900 178.900 177.833 1.067 RESID 32 (R): CA 57.400 57.400 58.856 -1.456 RESID 32 (R): CB 31.300 31.300 30.575 0.725 RESID 32 (R): H 7.450 7.450 7.518 -0.068 RESID 33 (D): N 117.700 117.700 118.896 -1.196 RESID 33 (D): HA 4.140 4.140 4.572 -0.432 RESID 33 (D): C 177.600 177.600 177.104 0.496 RESID 33 (D): CA 57.200 57.200 56.511 0.689 RESID 33 (D): CB 40.900 40.900 41.216 -0.316 RESID 33 (D): H 8.760 8.760 8.401 0.359 RESID 34 (C): N 113.300 113.300 116.604 -3.304 RESID 34 (C): HA 5.400 5.400 4.826 0.574 RESID 34 (C): C 175.800 175.800 174.588 1.212 RESID 34 (C): CA 53.100 53.100 56.877 -3.777 RESID 34 (C): CB 39.500 39.500 25.965 13.535 RESID 34 (C): H 8.260 8.260 7.787 0.473 RESID 35 (H): N 124.200 124.200 125.745 -1.545 RESID 35 (H): HA 4.350 4.350 4.401 -0.051 RESID 35 (H): C 177.400 177.400 175.939 1.461 RESID 35 (H): CA 61.000 61.000 59.442 1.558 RESID 35 (H): CB 30.600 30.600 30.846 -0.246 RESID 35 (H): H 7.520 7.520 8.560 -1.040 RESID 36 (Y): N 117.100 117.100 120.577 -3.477 RESID 36 (Y): HA 4.300 4.300 4.304 -0.004 RESID 36 (Y): C 177.700 177.700 178.245 -0.545 RESID 36 (Y): CA 60.600 60.600 61.737 -1.137 RESID 36 (Y): CB 36.200 36.200 37.961 -1.761 RESID 36 (Y): H 8.930 8.930 8.541 0.389 RESID 37 (L): N 122.000 122.000 118.772 3.228 RESID 37 (L): HA 4.170 4.170 3.987 0.183 RESID 37 (L): C 179.400 179.400 179.032 0.368 RESID 37 (L): CA 56.500 56.500 57.985 -1.485 RESID 37 (L): CB 42.400 42.400 41.126 1.274 RESID 37 (L): H 6.940 6.940 8.401 -1.461 RESID 38 (K): N 125.300 125.300 118.361 6.939 RESID 38 (K): C 179.600 179.600 177.893 1.707 RESID 38 (K): CA 59.600 59.600 58.917 0.683 RESID 38 (K): CB 31.000 31.000 31.764 -0.764 RESID 38 (K): H 7.880 7.880 7.787 0.093 RESID 39 (M): N 117.600 117.600 117.327 0.273 RESID 39 (M): HA 4.120 4.120 4.346 -0.227 RESID 39 (M): C 178.900 178.900 178.001 0.899 RESID 39 (M): CA 57.200 57.200 57.979 -0.779 RESID 39 (M): CB 30.000 30.000 33.183 -3.183 RESID 39 (M): H 8.090 8.090 7.595 0.495 RESID 40 (S): N 115.900 115.900 116.051 -0.151 RESID 40 (S): HA 4.290 4.290 4.389 -0.099 RESID 40 (S): C 177.400 177.400 176.684 0.716 RESID 40 (S): CA 61.700 61.700 61.371 0.329 RESID 40 (S): CB 62.500 62.500 63.413 -0.913 RESID 40 (S): H 7.600 7.600 8.237 -0.637 RESID 41 (I): N 121.900 121.900 117.988 3.912 RESID 41 (I): HA 3.540 3.540 4.091 -0.551 RESID 41 (I): C 177.500 177.500 176.920 0.580 RESID 41 (I): CA 66.100 66.100 63.202 2.898 RESID 41 (I): CB 37.900 37.900 37.443 0.457 RESID 41 (I): H 7.540 7.540 8.308 -0.768 RESID 42 (A): N 122.600 122.600 123.351 -0.751 RESID 42 (A): HA 4.180 4.180 4.124 0.056 RESID 42 (A): C 180.200 180.200 179.529 0.671 RESID 42 (A): CA 54.800 54.800 54.810 -0.010 RESID 42 (A): CB 17.300 17.300 18.790 -1.490 RESID 42 (A): H 7.420 7.420 7.731 -0.311 RESID 43 (Q): N 118.400 118.400 116.078 2.322 RESID 43 (Q): HA 3.970 3.970 3.985 -0.015 RESID 43 (Q): C 178.500 178.500 176.951 1.549 RESID 43 (Q): CA 58.700 58.700 58.312 0.388 RESID 43 (Q): CB 27.800 27.800 28.299 -0.499 RESID 43 (Q): H 8.290 8.290 7.829 0.461 RESID 44 (C): N 119.500 119.500 118.656 0.844 RESID 44 (C): HA 4.090 4.090 4.268 -0.178 RESID 44 (C): C 176.500 176.500 177.017 -0.517 RESID 44 (C): CA 60.300 60.300 61.475 -1.175 RESID 44 (C): CB 39.900 39.900 27.519 12.381 RESID 44 (C): H 7.590 7.590 7.881 -0.291 RESID 45 (T): N 113.000 113.000 112.076 0.924 RESID 45 (T): C 175.900 175.900 176.589 -0.689 RESID 45 (T): CA 65.400 65.400 64.764 0.636 RESID 45 (T): CB 68.800 68.800 68.507 0.293 RESID 45 (T): H 8.810 8.810 7.643 1.167 RESID 46 (S): N 113.200 113.200 116.638 -3.438 RESID 46 (S): HA 4.380 4.380 4.570 -0.190 RESID 46 (S): C 175.600 175.600 174.946 0.654 RESID 46 (S): CA 60.000 60.000 57.937 2.063 RESID 46 (S): CB 63.900 63.900 62.591 1.309 RESID 46 (S): H 7.890 7.890 7.993 -0.103 RESID 47 (S): N 114.100 114.100 116.596 -2.496 RESID 47 (S): HA 4.390 4.390 4.374 0.016 RESID 47 (S): CA 59.100 59.100 60.653 -1.553 RESID 47 (S): CB 64.800 64.800 63.834 0.966 RESID 47 (S): H 7.770 7.770 7.530 0.240 RESID 52 (R): HA 4.590 4.590 4.134 0.456 RESID 52 (R): C 178.500 178.500 177.740 0.760 RESID 52 (R): CA 60.000 60.000 58.770 1.230 RESID 53 (Q): N 117.700 117.700 120.068 -2.368 RESID 53 (Q): C 175.000 175.000 178.591 -3.591 RESID 53 (Q): CA 60.200 60.200 60.062 0.138 RESID 53 (Q): H 8.110 8.110 8.704 -0.594 RESID 54 (I): N 121.200 121.200 113.034 8.166 RESID 54 (I): HA 3.320 3.320 3.913 -0.593 RESID 54 (I): C 178.700 178.700 177.147 1.553 RESID 54 (I): CA 66.000 66.000 63.477 2.523 RESID 54 (I): CB 37.700 37.700 37.295 0.405 RESID 54 (I): H 7.820 7.820 7.896 -0.076 RESID 55 (R): N 118.900 118.900 120.225 -1.325 RESID 55 (R): HA 4.310 4.310 4.135 0.175 RESID 55 (R): C 178.600 178.600 178.987 -0.387 RESID 55 (R): CA 59.900 59.900 59.370 0.530 RESID 55 (R): CB 31.500 31.500 30.428 1.072 RESID 55 (R): H 8.250 8.250 7.696 0.554 RESID 56 (Q): N 115.800 115.800 119.823 -4.023 RESID 56 (Q): C 178.100 178.100 177.111 0.989 RESID 56 (Q): CA 58.000 58.000 58.581 -0.582 RESID 56 (Q): CB 28.800 28.800 28.857 -0.057 RESID 56 (Q): H 7.920 7.920 8.031 -0.111 RESID 57 (A): N 121.600 121.600 119.506 2.094 RESID 57 (A): HA 4.180 4.180 4.494 -0.314 RESID 57 (A): C 179.600 179.600 176.920 2.680 RESID 57 (A): CA 54.500 54.500 51.749 2.751 RESID 57 (A): CB 18.900 18.900 18.561 0.339 RESID 57 (A): H 8.490 8.490 7.505 0.985 RESID 58 (C): N 114.000 114.000 118.312 -4.312 RESID 58 (C): HA 5.130 5.130 4.754 0.376 RESID 58 (C): C 175.000 175.000 175.276 -0.276 RESID 58 (C): CA 52.700 52.700 57.310 -4.610 RESID 58 (C): CB 39.800 39.800 26.345 13.455 RESID 58 (C): H 8.370 8.370 7.592 0.778 RESID 59 (A): N 124.900 124.900 124.802 0.098 RESID 59 (A): HA 4.270 4.270 4.235 0.035 RESID 59 (A): C 179.200 179.200 179.135 0.065 RESID 59 (A): CA 56.500 56.500 55.338 1.162 RESID 59 (A): CB 18.800 18.800 18.961 -0.161 RESID 59 (A): H 7.200 7.200 7.849 -0.649 RESID 60 (Q): N 115.800 115.800 118.551 -2.751 RESID 60 (Q): HA 4.480 4.480 4.127 0.353 RESID 60 (Q): CA 61.200 61.200 61.327 -0.127 RESID 60 (Q): CB 24.700 24.700 26.723 -2.023 RESID 60 (Q): H 9.040 9.040 8.779 0.261 RESID 61 (P): C 179.700 179.700 178.039 1.661 RESID 61 (P): CA 65.600 65.600 65.041 0.559 RESID 61 (P): CB 30.800 30.800 31.160 -0.360 RESID 62 (F): N 120.500 120.500 118.886 1.614 RESID 62 (F): HA 4.280 4.280 4.459 -0.179 RESID 62 (F): C 176.400 176.400 177.582 -1.182 RESID 62 (F): CA 62.400 62.400 60.232 2.168 RESID 62 (F): CB 38.600 38.600 39.269 -0.669 RESID 62 (F): H 8.500 8.500 7.277 1.223 RESID 63 (E): N 120.200 120.200 120.478 -0.278 RESID 63 (E): HA 4.030 4.030 4.131 -0.101 RESID 63 (E): C 179.300 179.300 178.726 0.574 RESID 63 (E): CA 59.200 59.200 59.314 -0.114 RESID 63 (E): CB 28.500 28.500 29.957 -1.457 RESID 63 (E): H 8.900 8.900 8.231 0.669 RESID 64 (A): N 120.600 120.600 122.050 -1.450 RESID 64 (A): HA 3.870 3.870 4.044 -0.174 RESID 64 (A): C 180.500 180.500 179.192 1.308 RESID 64 (A): CA 54.700 54.700 55.333 -0.633 RESID 64 (A): CB 18.100 18.100 18.387 -0.286 RESID 64 (A): H 8.150 8.150 7.618 0.532 RESID 65 (F): N 120.000 120.000 118.938 1.062 RESID 65 (F): HA 4.320 4.320 4.110 0.210 RESID 65 (F): C 175.400 175.400 177.129 -1.729 RESID 65 (F): CA 59.800 59.800 61.033 -1.233 RESID 65 (F): CB 38.000 38.000 38.822 -0.822 RESID 65 (F): H 7.810 7.810 7.859 -0.049 RESID 66 (E): N 119.400 119.400 117.894 1.506 RESID 66 (E): HA 4.170 4.170 3.288 0.882 RESID 66 (E): C 178.800 178.800 178.522 0.278 RESID 66 (E): CA 60.200 60.200 58.461 1.739 RESID 66 (E): CB 29.100 29.100 29.259 -0.159 RESID 66 (E): H 8.330 8.330 7.807 0.523 RESID 67 (E): N 118.600 118.600 120.187 -1.587 RESID 67 (E): HA 3.970 3.970 4.134 -0.164 RESID 67 (E): C 177.700 177.700 178.379 -0.679 RESID 67 (E): CA 58.800 58.800 58.979 -0.179 RESID 67 (E): CB 28.700 28.700 29.510 -0.810 RESID 67 (E): H 8.240 8.240 7.343 0.897 RESID 68 (C): N 119.100 119.100 118.981 0.119 RESID 68 (C): HA 4.080 4.080 4.169 -0.089 RESID 68 (C): C 177.900 177.900 177.242 0.658 RESID 68 (C): CA 60.600 60.600 63.925 -3.325 RESID 68 (C): CB 39.000 39.000 26.534 12.466 RESID 68 (C): H 7.580 7.580 7.999 -0.419 RESID 69 (L): N 122.000 122.000 117.819 4.181 RESID 69 (L): HA 3.700 3.700 4.130 -0.430 RESID 69 (L): C 179.300 179.300 179.204 0.096 RESID 69 (L): CA 57.600 57.600 56.914 0.686 RESID 69 (L): CB 41.000 41.000 41.061 -0.061 RESID 69 (L): H 8.090 8.090 7.507 0.583 RESID 70 (R): N 117.400 117.400 116.745 0.655 RESID 70 (R): HA 4.010 4.010 3.968 0.042 RESID 70 (R): C 178.500 178.500 177.789 0.711 RESID 70 (R): CA 58.700 58.700 58.665 0.035 RESID 70 (R): CB 30.100 30.100 29.688 0.412 RESID 70 (R): H 7.600 7.600 7.565 0.035 RESID 71 (Q): N 115.800 115.800 116.106 -0.306 RESID 71 (Q): HA 4.290 4.290 4.380 -0.090 RESID 71 (Q): C 176.200 176.200 176.357 -0.157 RESID 71 (Q): CA 56.400 56.400 56.536 -0.136 RESID 71 (Q): CB 29.200 29.200 30.910 -1.710 RESID 71 (Q): H 7.580 7.580 7.564 0.016 RESID 72 (N): N 118.600 118.600 119.035 -0.435 RESID 72 (N): HA 4.990 4.990 5.044 -0.054 RESID 72 (N): C 174.800 174.800 174.728 0.072 RESID 72 (N): CA 53.000 53.000 52.549 0.451 RESID 72 (N): CB 39.800 39.800 39.275 0.525 RESID 72 (N): H 7.750 7.750 8.102 -0.352 RESID 73 (E): N 120.200 120.200 120.594 -0.394 RESID 73 (E): HA 3.960 3.960 3.904 0.056 RESID 73 (E): C 176.800 176.800 177.612 -0.812 RESID 73 (E): CA 59.200 59.200 59.156 0.044 RESID 73 (E): CB 29.100 29.100 29.323 -0.223 RESID 73 (E): H 7.950 7.950 7.914 0.036 RESID 74 (A): N 119.200 119.200 121.029 -1.829 RESID 74 (A): HA 4.360 4.360 4.506 -0.146 RESID 74 (A): C 175.400 175.400 177.395 -1.995 RESID 74 (A): CA 52.100 52.100 52.587 -0.487 RESID 74 (A): CB 18.200 18.200 18.481 -0.281 RESID 74 (A): H 8.320 8.320 8.252 0.068 RESID 75 (A): N 124.400 124.400 120.811 3.589 RESID 75 (A): HA 4.380 4.380 4.549 -0.169 RESID 75 (A): C 177.200 177.200 178.599 -1.399 RESID 75 (A): CA 51.400 51.400 51.499 -0.099 RESID 75 (A): CB 18.000 18.000 17.784 0.216 RESID 75 (A): H 7.900 7.900 7.920 -0.020 RESID 76 (V): N 118.400 118.400 118.526 -0.126 RESID 76 (V): HA 3.790 3.790 3.847 -0.057 RESID 76 (V): CA 65.100 65.100 64.618 0.482 RESID 76 (V): CB 31.300 31.300 31.486 -0.186 RESID 76 (V): H 8.100 8.100 7.999 0.101 RESID 77 (G): C 175.900 175.900 175.142 0.758 RESID 77 (G): CA 46.400 46.400 46.797 -0.397 RESID 78 (N): N 119.300 119.300 118.650 0.650 RESID 78 (N): HA 4.600 4.600 4.763 -0.163 RESID 78 (N): C 176.700 176.700 174.996 1.704 RESID 78 (N): CA 54.500 54.500 55.015 -0.515 RESID 78 (N): CB 37.300 37.300 39.957 -2.657 RESID 78 (N): H 8.200 8.200 7.950 0.250 RESID 79 (C): N 117.200 117.200 115.965 1.235 RESID 79 (C): HA 5.400 5.400 4.848 0.552 RESID 79 (C): C 175.800 175.800 173.122 2.678 RESID 79 (C): CA 53.500 53.500 55.735 -2.235 RESID 79 (C): CB 39.300 39.300 30.317 8.983 RESID 79 (C): H 8.330 8.330 7.710 0.620 RESID 80 (A): N 125.000 125.000 124.919 0.081 RESID 80 (A): HA 4.150 4.150 4.605 -0.455 RESID 80 (A): C 179.900 179.900 178.047 1.853 RESID 80 (A): CA 56.200 56.200 51.760 4.440 RESID 80 (A): CB 18.200 18.200 20.225 -2.025 RESID 80 (A): H 7.700 7.700 8.375 -0.675 RESID 81 (E): N 118.900 118.900 124.370 -5.470 RESID 81 (E): HA 3.950 3.950 4.313 -0.363 RESID 81 (E): CA 59.000 59.000 59.315 -0.315 RESID 81 (E): CB 28.900 28.900 29.609 -0.709 RESID 81 (E): H 8.920 8.920 9.010 -0.090 RESID 82 (H): C 178.500 178.500 177.602 0.898 RESID 82 (H): CA 56.100 56.100 58.812 -2.712 RESID 83 (M): N 118.800 118.800 118.415 0.385 RESID 83 (M): C 177.200 177.200 178.433 -1.233 RESID 83 (M): CA 58.900 58.900 58.517 0.383 RESID 83 (M): CB 31.300 31.300 32.286 -0.986 RESID 83 (M): H 7.460 7.460 8.668 -1.208 RESID 84 (R): N 119.500 119.500 118.754 0.746 RESID 84 (R): HA 3.910 3.910 4.213 -0.303 RESID 84 (R): C 178.600 178.600 178.470 0.130 RESID 84 (R): CA 59.900 59.900 59.050 0.851 RESID 84 (R): CB 29.500 29.500 29.678 -0.178 RESID 84 (R): H 8.220 8.220 7.878 0.342 RESID 85 (R): N 117.900 117.900 119.782 -1.882 RESID 85 (R): HA 3.920 3.920 4.040 -0.120 RESID 85 (R): C 179.700 179.700 178.957 0.743 RESID 85 (R): CA 59.500 59.500 59.059 0.441 RESID 85 (R): CB 30.000 30.000 29.643 0.357 RESID 85 (R): H 8.100 8.100 7.585 0.515 RESID 86 (F): N 119.700 119.700 120.227 -0.527 RESID 86 (F): HA 4.350 4.350 4.213 0.137 RESID 86 (F): C 175.600 175.600 176.751 -1.151 RESID 86 (F): CA 61.100 61.100 60.872 0.228 RESID 86 (F): CB 37.800 37.800 39.651 -1.851 RESID 86 (F): H 7.930 7.930 8.381 -0.451 RESID 87 (L): N 120.400 120.400 119.519 0.881 RESID 87 (L): HA 3.710 3.710 3.727 -0.017 RESID 87 (L): C 179.200 179.200 179.071 0.129 RESID 87 (L): CA 57.700 57.700 57.967 -0.267 RESID 87 (L): CB 40.300 40.300 41.520 -1.220 RESID 87 (L): H 8.640 8.640 7.867 0.773 RESID 88 (Q): N 118.200 118.200 117.894 0.306 RESID 88 (Q): HA 4.040 4.040 4.010 0.030 RESID 88 (Q): C 178.000 178.000 178.340 -0.340 RESID 88 (Q): CA 58.700 58.700 59.343 -0.643 RESID 88 (Q): CB 28.000 28.000 28.417 -0.417 RESID 88 (Q): H 8.380 8.380 8.509 -0.129 RESID 89 (C): N 119.000 119.000 117.473 1.527 RESID 89 (C): HA 4.050 4.050 4.142 -0.092 RESID 89 (C): C 176.600 176.600 176.902 -0.302 RESID 89 (C): CA 60.100 60.100 60.959 -0.859 RESID 89 (C): CB 39.500 39.500 25.308 14.192 RESID 89 (C): H 7.390 7.390 7.691 -0.301 RESID 90 (A): N 122.900 122.900 123.675 -0.775 RESID 90 (A): HA 3.910 3.910 3.907 0.003 RESID 90 (A): C 179.200 179.200 179.635 -0.435 RESID 90 (A): CA 54.700 54.700 54.495 0.205 RESID 90 (A): CB 17.800 17.800 18.053 -0.253 RESID 90 (A): H 8.410 8.410 7.538 0.872 RESID 91 (E): N 115.800 115.800 118.506 -2.706 RESID 91 (E): HA 4.150 4.150 4.163 -0.013 RESID 91 (E): C 177.400 177.400 178.144 -0.744 RESID 91 (E): CA 57.900 57.900 58.230 -0.330 RESID 91 (E): CB 29.400 29.400 29.771 -0.371 RESID 91 (E): H 7.880 7.880 7.991 -0.111 RESID 92 (Q): N 115.500 115.500 117.447 -1.947 RESID 92 (Q): HA 4.290 4.290 4.111 0.179 RESID 92 (Q): C 176.600 176.600 176.641 -0.041 RESID 92 (Q): CA 56.300 56.300 57.325 -1.025 RESID 92 (Q): CB 28.900 28.900 28.905 -0.005 RESID 92 (Q): H 7.450 7.450 7.771 -0.321 N HA C CA CB H RESID 13 (G): -0.546 ----- 1.102 1.936 ----- -0.682 RESID 14 (R): 0.514 -0.299 1.846 0.997 0.268 -0.092 RESID 15 (E): 2.556 0.003 -0.568 2.217 -0.310 1.319 RESID 16 (L): -1.025 ----- ----- 2.975 ----- -0.039 RESID 17 (E): ----- -0.267 -2.149 -0.334 -0.631 ----- RESID 18 (Q): -0.132 -0.099 -0.912 0.575 0.088 -0.066 RESID 19 (Y): 0.141 -0.034 -1.437 1.491 0.789 0.191 RESID 20 (G): 0.262 ----- 0.590 0.525 ----- 0.497 RESID 21 (Q): -0.582 -0.330 -0.316 0.758 -1.216 0.458 RESID 22 (C): 2.593 -0.384 -1.684 -1.117 12.468 -0.690 RESID 23 (V): -0.356 -0.110 -0.251 0.237 -2.223 0.558 RESID 24 (A): -3.291 0.097 -0.244 -0.444 -0.693 -0.072 RESID 25 (A): -4.747 0.232 0.436 -1.195 -0.383 -0.585 RESID 26 (K): 5.947 ----- ----- 5.700 -1.070 0.003 RESID 27 (P): ----- -0.022 -1.421 0.349 -0.422 ----- RESID 28 (E): -3.310 0.144 -2.267 -1.203 1.175 0.012 RESID 29 (S): -4.757 0.228 0.926 -2.128 1.222 -0.616 RESID 30 (W): 0.836 ----- -0.762 -0.600 0.739 0.224 RESID 31 (Q): 7.136 0.664 -0.566 2.646 -1.918 0.771 RESID 32 (R): -3.357 0.170 1.067 -1.456 0.725 -0.068 RESID 33 (D): -1.196 -0.432 0.496 0.689 -0.316 0.359 RESID 34 (C): -3.304 0.574 1.212 -3.777 13.535 0.473 RESID 35 (H): -1.545 -0.051 1.461 1.558 -0.246 -1.040 RESID 36 (Y): -3.477 -0.004 -0.545 -1.137 -1.761 0.389 RESID 37 (L): 3.228 0.183 0.368 -1.485 1.274 -1.461 RESID 38 (K): 6.939 ----- 1.707 0.683 -0.764 0.093 RESID 39 (M): 0.273 -0.227 0.899 -0.779 -3.183 0.495 RESID 40 (S): -0.151 -0.099 0.716 0.329 -0.913 -0.637 RESID 41 (I): 3.912 -0.551 0.580 2.898 0.457 -0.768 RESID 42 (A): -0.751 0.056 0.671 -0.010 -1.490 -0.311 RESID 43 (Q): 2.322 -0.015 1.549 0.388 -0.499 0.461 RESID 44 (C): 0.844 -0.178 -0.517 -1.175 12.381 -0.291 RESID 45 (T): 0.924 ----- -0.689 0.636 0.293 1.167 RESID 46 (S): -3.438 -0.190 0.654 2.063 1.309 -0.103 RESID 47 (S): -2.496 0.016 ----- -1.553 0.966 0.240 RESID 52 (R): ----- 0.456 0.760 1.230 ----- ----- RESID 53 (Q): -2.368 ----- -3.591 0.138 ----- -0.594 RESID 54 (I): 8.166 -0.593 1.553 2.523 0.405 -0.076 RESID 55 (R): -1.325 0.175 -0.387 0.530 1.072 0.554 RESID 56 (Q): -4.023 ----- 0.989 -0.582 -0.057 -0.111 RESID 57 (A): 2.094 -0.314 2.680 2.751 0.339 0.985 RESID 58 (C): -4.312 0.376 -0.276 -4.610 13.455 0.778 RESID 59 (A): 0.098 0.035 0.065 1.162 -0.161 -0.649 RESID 60 (Q): -2.751 0.353 ----- -0.127 -2.023 0.261 RESID 61 (P): ----- ----- 1.661 0.559 -0.360 ----- RESID 62 (F): 1.614 -0.179 -1.182 2.168 -0.669 1.223 RESID 63 (E): -0.278 -0.101 0.574 -0.114 -1.457 0.669 RESID 64 (A): -1.450 -0.174 1.308 -0.633 -0.286 0.532 RESID 65 (F): 1.062 0.210 -1.729 -1.233 -0.822 -0.049 RESID 66 (E): 1.506 0.882 0.278 1.739 -0.159 0.523 RESID 67 (E): -1.587 -0.164 -0.679 -0.179 -0.810 0.897 RESID 68 (C): 0.119 -0.089 0.658 -3.325 12.466 -0.419 RESID 69 (L): 4.181 -0.430 0.096 0.686 -0.061 0.583 RESID 70 (R): 0.655 0.042 0.711 0.035 0.412 0.035 RESID 71 (Q): -0.306 -0.090 -0.157 -0.136 -1.710 0.016 RESID 72 (N): -0.435 -0.054 0.072 0.451 0.525 -0.352 RESID 73 (E): -0.394 0.056 -0.812 0.044 -0.223 0.036 RESID 74 (A): -1.829 -0.146 -1.995 -0.487 -0.281 0.068 RESID 75 (A): 3.589 -0.169 -1.399 -0.099 0.216 -0.020 RESID 76 (V): -0.126 -0.057 ----- 0.482 -0.186 0.101 RESID 77 (G): ----- ----- 0.758 -0.397 ----- ----- RESID 78 (N): 0.650 -0.163 1.704 -0.515 -2.657 0.250 RESID 79 (C): 1.235 0.552 2.678 -2.235 8.983 0.620 RESID 80 (A): 0.081 -0.455 1.853 4.440 -2.025 -0.675 RESID 81 (E): -5.470 -0.363 ----- -0.315 -0.709 -0.090 RESID 82 (H): ----- ----- 0.898 -2.712 ----- ----- RESID 83 (M): 0.385 ----- -1.233 0.383 -0.986 -1.208 RESID 84 (R): 0.746 -0.303 0.130 0.851 -0.178 0.342 RESID 85 (R): -1.882 -0.120 0.743 0.441 0.357 0.515 RESID 86 (F): -0.527 0.137 -1.151 0.228 -1.851 -0.451 RESID 87 (L): 0.881 -0.017 0.129 -0.267 -1.220 0.773 RESID 88 (Q): 0.306 0.030 -0.340 -0.643 -0.417 -0.129 RESID 89 (C): 1.527 -0.092 -0.302 -0.859 14.192 -0.301 RESID 90 (A): -0.775 0.003 -0.435 0.205 -0.253 0.872 RESID 91 (E): -2.706 -0.013 -0.744 -0.330 -0.371 -0.111 RESID 92 (Q): -1.947 0.179 -0.041 -1.025 -0.005 -0.321 DATA CS_STAT_INFO N RMS: 2.758 ppm Count: 71 Average Difference: 0.135 +/- 2.774 ppm DATA CS_STAT_INFO HA RMS: 0.282 ppm Count: 65 Average Difference: 0.030 +/- 0.282 ppm DATA CS_STAT_INFO C RMS: 1.212 ppm Count: 71 Average Difference: -0.111 +/- 1.215 ppm DATA CS_STAT_INFO CA RMS: 1.751 ppm Count: 77 Average Difference: -0.081 +/- 1.761 ppm DATA CS_STAT_INFO CB RMS: 4.183 ppm Count: 70 Average Difference: -0.982 +/- 4.095 ppm DATA CS_STAT_INFO HN RMS: 0.568 ppm Count: 71 Average Difference: -0.076 +/- 0.567 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 12 (C): N 117.500 117.500 119.539 -2.039 RESID 12 (C): C 175.500 175.500 175.513 -0.013 RESID 12 (C): CA 53.700 53.700 58.260 -4.560 RESID 12 (C): CB 36.700 36.700 31.077 5.623 RESID 12 (C): H 8.280 8.280 8.654 -0.374 RESID 13 (G): N 108.700 108.700 108.361 0.339 RESID 13 (G): C 176.600 176.600 175.112 1.488 RESID 13 (G): CA 47.900 47.900 45.622 2.278 RESID 13 (G): H 8.080 8.080 8.901 -0.821 RESID 14 (R): N 123.300 123.300 120.496 2.804 RESID 14 (R): HA 3.960 3.960 4.286 -0.326 RESID 14 (R): C 179.300 179.300 177.666 1.634 RESID 14 (R): CA 59.200 59.200 58.394 0.806 RESID 14 (R): CB 29.100 29.100 28.724 0.376 RESID 14 (R): H 8.630 8.630 8.587 0.043 RESID 15 (E): N 121.900 121.900 120.108 1.792 RESID 15 (E): HA 4.170 4.170 4.167 0.003 RESID 15 (E): C 177.900 177.900 178.106 -0.206 RESID 15 (E): CA 61.100 61.100 58.497 2.603 RESID 15 (E): CB 28.200 28.200 28.661 -0.461 RESID 15 (E): H 9.670 9.670 8.511 1.159 RESID 16 (L): N 119.400 119.400 120.566 -1.166 RESID 16 (L): CA 59.900 59.900 57.014 2.886 RESID 16 (L): H 8.090 8.090 7.775 0.315 RESID 17 (E): HA 3.680 3.680 4.021 -0.341 RESID 17 (E): C 177.200 177.200 179.559 -2.359 RESID 17 (E): CA 59.300 59.300 59.661 -0.361 RESID 17 (E): CB 29.000 29.000 29.535 -0.535 RESID 18 (Q): N 118.500 118.500 118.286 0.214 RESID 18 (Q): HA 4.040 4.040 4.289 -0.249 RESID 18 (Q): C 177.200 177.200 178.251 -1.051 RESID 18 (Q): CA 59.000 59.000 57.849 1.151 RESID 18 (Q): CB 28.700 28.700 28.949 -0.249 RESID 18 (Q): H 8.560 8.560 8.435 0.125 RESID 19 (Y): N 120.700 120.700 121.047 -0.347 RESID 19 (Y): HA 4.280 4.280 4.474 -0.194 RESID 19 (Y): C 176.600 176.600 177.507 -0.907 RESID 19 (Y): CA 62.100 62.100 59.438 2.662 RESID 19 (Y): CB 38.900 38.900 38.189 0.711 RESID 19 (Y): H 8.120 8.120 8.159 -0.039 RESID 20 (G): N 105.600 105.600 107.258 -1.658 RESID 20 (G): C 176.700 176.700 175.777 0.923 RESID 20 (G): CA 47.100 47.100 47.020 0.079 RESID 20 (G): H 8.390 8.390 7.869 0.521 RESID 21 (Q): N 120.300 120.300 120.309 -0.009 RESID 21 (Q): HA 4.050 4.050 4.132 -0.082 RESID 21 (Q): C 178.000 178.000 178.355 -0.355 RESID 21 (Q): CA 58.600 58.600 58.859 -0.259 RESID 21 (Q): CB 27.600 27.600 28.685 -1.085 RESID 21 (Q): H 8.130 8.130 7.941 0.189 RESID 22 (C): N 121.500 121.500 119.126 2.374 RESID 22 (C): HA 4.280 4.280 4.285 -0.004 RESID 22 (C): C 175.400 175.400 176.825 -1.425 RESID 22 (C): CA 60.600 60.600 63.186 -2.586 RESID 22 (C): CB 39.900 39.900 26.900 13.000 RESID 22 (C): H 7.610 7.610 7.656 -0.046 RESID 23 (V): N 119.900 119.900 119.881 0.019 RESID 23 (V): HA 3.790 3.790 4.169 -0.379 RESID 23 (V): C 177.100 177.100 176.859 0.241 RESID 23 (V): CA 65.900 65.900 65.147 0.753 RESID 23 (V): CB 29.300 29.300 32.032 -2.732 RESID 23 (V): H 8.040 8.040 8.002 0.038 RESID 24 (A): N 117.400 117.400 121.413 -4.013 RESID 24 (A): HA 4.100 4.100 4.097 0.003 RESID 24 (A): C 178.600 178.600 178.692 -0.092 RESID 24 (A): CA 54.100 54.100 54.483 -0.383 RESID 24 (A): CB 17.900 17.900 18.675 -0.775 RESID 24 (A): H 7.430 7.430 7.856 -0.426 RESID 25 (A): N 116.100 116.100 120.977 -4.877 RESID 25 (A): HA 4.330 4.330 4.195 0.135 RESID 25 (A): C 178.100 178.100 178.141 -0.041 RESID 25 (A): CA 52.600 52.600 53.920 -1.321 RESID 25 (A): CB 19.100 19.100 19.573 -0.473 RESID 25 (A): H 7.120 7.120 7.580 -0.461 RESID 26 (K): N 119.200 119.200 113.814 5.386 RESID 26 (K): CA 58.700 58.700 53.917 4.783 RESID 26 (K): CB 32.100 32.100 34.762 -2.662 RESID 26 (K): H 7.560 7.560 7.501 0.059 RESID 27 (P): HA 4.210 4.210 4.370 -0.160 RESID 27 (P): C 177.000 177.000 178.436 -1.436 RESID 27 (P): CA 65.900 65.900 65.509 0.391 RESID 27 (P): CB 31.600 31.600 32.105 -0.505 RESID 28 (E): N 114.600 114.600 118.734 -4.134 RESID 28 (E): HA 4.450 4.450 4.416 0.034 RESID 28 (E): C 176.100 176.100 178.624 -2.524 RESID 28 (E): CA 57.200 57.200 58.209 -1.009 RESID 28 (E): CB 29.600 29.600 28.871 0.729 RESID 28 (E): H 8.770 8.770 8.831 -0.061 RESID 29 (S): N 111.000 111.000 115.441 -4.441 RESID 29 (S): HA 4.510 4.510 4.368 0.142 RESID 29 (S): C 176.600 176.600 175.821 0.779 RESID 29 (S): CA 58.500 58.500 60.824 -2.324 RESID 29 (S): CB 63.800 63.800 62.579 1.221 RESID 29 (S): H 7.750 7.750 8.478 -0.728 RESID 30 (W): N 125.000 125.000 124.027 0.973 RESID 30 (W): C 177.200 177.200 178.008 -0.808 RESID 30 (W): CA 60.000 60.000 60.653 -0.653 RESID 30 (W): CB 29.500 29.500 29.012 0.488 RESID 30 (W): H 7.820 7.820 7.788 0.032 RESID 31 (Q): N 123.600 123.600 117.953 5.647 RESID 31 (Q): HA 4.450 4.450 4.194 0.256 RESID 31 (Q): C 176.800 176.800 178.633 -1.833 RESID 31 (Q): CA 59.900 59.900 58.305 1.595 RESID 31 (Q): CB 26.500 26.500 28.811 -2.312 RESID 31 (Q): H 8.240 8.240 7.754 0.486 RESID 32 (R): N 115.900 115.900 119.675 -3.775 RESID 32 (R): HA 4.280 4.280 4.090 0.190 RESID 32 (R): C 178.900 178.900 178.416 0.484 RESID 32 (R): CA 57.400 57.400 59.420 -2.020 RESID 32 (R): CB 31.300 31.300 30.408 0.892 RESID 32 (R): H 7.450 7.450 7.575 -0.125 RESID 33 (D): N 117.700 117.700 117.952 -0.252 RESID 33 (D): HA 4.140 4.140 4.675 -0.535 RESID 33 (D): C 177.600 177.600 176.773 0.827 RESID 33 (D): CA 57.200 57.200 56.476 0.724 RESID 33 (D): CB 40.900 40.900 41.991 -1.091 RESID 33 (D): H 8.760 8.760 8.377 0.383 RESID 34 (C): N 113.300 113.300 119.408 -6.108 RESID 34 (C): HA 5.400 5.400 4.894 0.506 RESID 34 (C): C 175.800 175.800 174.831 0.969 RESID 34 (C): CA 53.100 53.100 57.835 -4.735 RESID 34 (C): CB 39.500 39.500 26.021 13.479 RESID 34 (C): H 8.260 8.260 7.834 0.426 RESID 35 (H): N 124.200 124.200 124.806 -0.606 RESID 35 (H): HA 4.350 4.350 4.533 -0.183 RESID 35 (H): C 177.400 177.400 176.274 1.126 RESID 35 (H): CA 61.000 61.000 59.589 1.411 RESID 35 (H): CB 30.600 30.600 30.812 -0.212 RESID 35 (H): H 7.520 7.520 8.461 -0.941 RESID 36 (Y): N 117.100 117.100 118.555 -1.455 RESID 36 (Y): HA 4.300 4.300 4.366 -0.066 RESID 36 (Y): C 177.700 177.700 177.360 0.340 RESID 36 (Y): CA 60.600 60.600 60.637 -0.037 RESID 36 (Y): CB 36.200 36.200 38.586 -2.386 RESID 36 (Y): H 8.930 8.930 8.663 0.267 RESID 37 (L): N 122.000 122.000 118.477 3.523 RESID 37 (L): HA 4.170 4.170 4.179 -0.009 RESID 37 (L): C 179.400 179.400 178.575 0.825 RESID 37 (L): CA 56.500 56.500 57.000 -0.500 RESID 37 (L): CB 42.400 42.400 41.610 0.790 RESID 37 (L): H 6.940 6.940 8.155 -1.215 RESID 38 (K): N 125.300 125.300 119.351 5.949 RESID 38 (K): C 179.600 179.600 177.701 1.899 RESID 38 (K): CA 59.600 59.600 59.314 0.286 RESID 38 (K): CB 31.000 31.000 31.750 -0.750 RESID 38 (K): H 7.880 7.880 7.740 0.140 RESID 39 (M): N 117.600 117.600 117.644 -0.044 RESID 39 (M): HA 4.120 4.120 4.150 -0.030 RESID 39 (M): C 178.900 178.900 178.147 0.753 RESID 39 (M): CA 57.200 57.200 57.637 -0.437 RESID 39 (M): CB 30.000 30.000 31.636 -1.635 RESID 39 (M): H 8.090 8.090 7.414 0.676 RESID 40 (S): N 115.900 115.900 116.293 -0.393 RESID 40 (S): HA 4.290 4.290 4.327 -0.037 RESID 40 (S): C 177.400 177.400 176.442 0.958 RESID 40 (S): CA 61.700 61.700 61.639 0.061 RESID 40 (S): CB 62.500 62.500 63.365 -0.865 RESID 40 (S): H 7.600 7.600 7.566 0.034 RESID 41 (I): N 121.900 121.900 119.215 2.685 RESID 41 (I): HA 3.540 3.540 4.010 -0.470 RESID 41 (I): C 177.500 177.500 177.226 0.274 RESID 41 (I): CA 66.100 66.100 63.510 2.590 RESID 41 (I): CB 37.900 37.900 37.430 0.470 RESID 41 (I): H 7.540 7.540 7.899 -0.359 RESID 42 (A): N 122.600 122.600 123.359 -0.759 RESID 42 (A): HA 4.180 4.180 4.091 0.089 RESID 42 (A): C 180.200 180.200 179.526 0.674 RESID 42 (A): CA 54.800 54.800 55.184 -0.384 RESID 42 (A): CB 17.300 17.300 18.647 -1.347 RESID 42 (A): H 7.420 7.420 7.902 -0.482 RESID 43 (Q): N 118.400 118.400 116.739 1.661 RESID 43 (Q): HA 3.970 3.970 4.100 -0.130 RESID 43 (Q): C 178.500 178.500 177.574 0.926 RESID 43 (Q): CA 58.700 58.700 57.912 0.788 RESID 43 (Q): CB 27.800 27.800 28.247 -0.448 RESID 43 (Q): H 8.290 8.290 7.916 0.374 RESID 44 (C): N 119.500 119.500 118.966 0.534 RESID 44 (C): HA 4.090 4.090 4.410 -0.320 RESID 44 (C): C 176.500 176.500 177.194 -0.694 RESID 44 (C): CA 60.300 60.300 62.061 -1.761 RESID 44 (C): CB 39.900 39.900 26.883 13.017 RESID 44 (C): H 7.590 7.590 7.912 -0.322 RESID 45 (T): N 113.000 113.000 114.546 -1.546 RESID 45 (T): C 175.900 175.900 175.744 0.156 RESID 45 (T): CA 65.400 65.400 64.825 0.575 RESID 45 (T): CB 68.800 68.800 68.557 0.243 RESID 45 (T): H 8.810 8.810 7.853 0.957 RESID 46 (S): N 113.200 113.200 115.698 -2.498 RESID 46 (S): HA 4.380 4.380 4.522 -0.142 RESID 46 (S): C 175.600 175.600 175.123 0.477 RESID 46 (S): CA 60.000 60.000 57.709 2.291 RESID 46 (S): CB 63.900 63.900 62.437 1.463 RESID 46 (S): H 7.890 7.890 7.599 0.291 RESID 47 (S): N 114.100 114.100 117.174 -3.074 RESID 47 (S): HA 4.390 4.390 4.428 -0.038 RESID 47 (S): CA 59.100 59.100 59.688 -0.588 RESID 47 (S): CB 64.800 64.800 64.073 0.727 RESID 47 (S): H 7.770 7.770 7.730 0.040 RESID 52 (R): HA 4.590 4.590 4.000 0.590 RESID 52 (R): C 178.500 178.500 178.141 0.359 RESID 52 (R): CA 60.000 60.000 59.047 0.952 RESID 53 (Q): N 117.700 117.700 118.207 -0.507 RESID 53 (Q): C 175.000 175.000 178.288 -3.288 RESID 53 (Q): CA 60.200 60.200 58.769 1.431 RESID 53 (Q): H 8.110 8.110 8.485 -0.375 RESID 54 (I): N 121.200 121.200 117.542 3.658 RESID 54 (I): HA 3.320 3.320 3.925 -0.605 RESID 54 (I): C 178.700 178.700 177.917 0.783 RESID 54 (I): CA 66.000 66.000 62.229 3.771 RESID 54 (I): CB 37.700 37.700 36.489 1.211 RESID 54 (I): H 7.820 7.820 8.073 -0.253 RESID 55 (R): N 118.900 118.900 120.561 -1.661 RESID 55 (R): HA 4.310 4.310 3.965 0.345 RESID 55 (R): C 178.600 178.600 178.978 -0.378 RESID 55 (R): CA 59.900 59.900 58.967 0.933 RESID 55 (R): CB 31.500 31.500 29.590 1.911 RESID 55 (R): H 8.250 8.250 7.851 0.399 RESID 56 (Q): N 115.800 115.800 117.090 -1.290 RESID 56 (Q): C 178.100 178.100 177.152 0.948 RESID 56 (Q): CA 58.000 58.000 58.566 -0.566 RESID 56 (Q): CB 28.800 28.800 28.766 0.034 RESID 56 (Q): H 7.920 7.920 7.545 0.375 RESID 57 (A): N 121.600 121.600 120.222 1.378 RESID 57 (A): HA 4.180 4.180 4.161 0.019 RESID 57 (A): C 179.600 179.600 179.330 0.270 RESID 57 (A): CA 54.500 54.500 54.205 0.295 RESID 57 (A): CB 18.900 18.900 19.043 -0.143 RESID 57 (A): H 8.490 8.490 7.380 1.110 RESID 58 (C): N 114.000 114.000 116.506 -2.506 RESID 58 (C): HA 5.130 5.130 4.490 0.640 RESID 58 (C): C 175.000 175.000 174.611 0.389 RESID 58 (C): CA 52.700 52.700 59.338 -6.638 RESID 58 (C): CB 39.800 39.800 24.519 15.281 RESID 58 (C): H 8.370 8.370 7.726 0.644 RESID 59 (A): N 124.900 124.900 126.964 -2.064 RESID 59 (A): HA 4.270 4.270 4.435 -0.165 RESID 59 (A): C 179.200 179.200 178.715 0.485 RESID 59 (A): CA 56.500 56.500 53.230 3.270 RESID 59 (A): CB 18.800 18.800 19.600 -0.800 RESID 59 (A): H 7.200 7.200 8.290 -1.090 RESID 60 (Q): N 115.800 115.800 119.261 -3.461 RESID 60 (Q): HA 4.480 4.480 4.201 0.279 RESID 60 (Q): CA 61.200 61.200 60.328 0.872 RESID 60 (Q): CB 24.700 24.700 26.343 -1.643 RESID 60 (Q): H 9.040 9.040 8.948 0.092 RESID 61 (P): C 179.700 179.700 178.137 1.563 RESID 61 (P): CA 65.600 65.600 64.798 0.802 RESID 61 (P): CB 30.800 30.800 31.209 -0.409 RESID 62 (F): N 120.500 120.500 121.425 -0.925 RESID 62 (F): HA 4.280 4.280 4.760 -0.480 RESID 62 (F): C 176.400 176.400 177.255 -0.855 RESID 62 (F): CA 62.400 62.400 60.287 2.113 RESID 62 (F): CB 38.600 38.600 39.806 -1.206 RESID 62 (F): H 8.500 8.500 7.284 1.216 RESID 63 (E): N 120.200 120.200 120.514 -0.314 RESID 63 (E): HA 4.030 4.030 4.035 -0.005 RESID 63 (E): C 179.300 179.300 178.804 0.496 RESID 63 (E): CA 59.200 59.200 60.007 -0.807 RESID 63 (E): CB 28.500 28.500 29.742 -1.242 RESID 63 (E): H 8.900 8.900 8.653 0.247 RESID 64 (A): N 120.600 120.600 121.676 -1.076 RESID 64 (A): HA 3.870 3.870 3.989 -0.119 RESID 64 (A): C 180.500 180.500 179.920 0.580 RESID 64 (A): CA 54.700 54.700 55.110 -0.410 RESID 64 (A): CB 18.100 18.100 17.943 0.157 RESID 64 (A): H 8.150 8.150 7.415 0.735 RESID 65 (F): N 120.000 120.000 117.164 2.836 RESID 65 (F): HA 4.320 4.320 4.149 0.171 RESID 65 (F): C 175.400 175.400 177.920 -2.520 RESID 65 (F): CA 59.800 59.800 60.164 -0.364 RESID 65 (F): CB 38.000 38.000 38.155 -0.155 RESID 65 (F): H 7.810 7.810 7.194 0.616 RESID 66 (E): N 119.400 119.400 118.790 0.610 RESID 66 (E): HA 4.170 4.170 3.939 0.231 RESID 66 (E): C 178.800 178.800 178.939 -0.139 RESID 66 (E): CA 60.200 60.200 58.981 1.219 RESID 66 (E): CB 29.100 29.100 29.194 -0.094 RESID 66 (E): H 8.330 8.330 8.309 0.021 RESID 67 (E): N 118.600 118.600 118.561 0.039 RESID 67 (E): HA 3.970 3.970 4.263 -0.293 RESID 67 (E): C 177.700 177.700 178.106 -0.406 RESID 67 (E): CA 58.800 58.800 58.725 0.075 RESID 67 (E): CB 28.700 28.700 30.026 -1.326 RESID 67 (E): H 8.240 8.240 7.933 0.307 RESID 68 (C): N 119.100 119.100 120.283 -1.183 RESID 68 (C): HA 4.080 4.080 4.235 -0.155 RESID 68 (C): C 177.900 177.900 177.516 0.384 RESID 68 (C): CA 60.600 60.600 63.448 -2.848 RESID 68 (C): CB 39.000 39.000 26.616 12.384 RESID 68 (C): H 7.580 7.580 7.875 -0.295 RESID 69 (L): N 122.000 122.000 117.542 4.458 RESID 69 (L): HA 3.700 3.700 4.219 -0.519 RESID 69 (L): C 179.300 179.300 178.729 0.571 RESID 69 (L): CA 57.600 57.600 56.999 0.601 RESID 69 (L): CB 41.000 41.000 40.969 0.031 RESID 69 (L): H 8.090 8.090 7.663 0.427 RESID 70 (R): N 117.400 117.400 118.966 -1.566 RESID 70 (R): HA 4.010 4.010 4.072 -0.062 RESID 70 (R): C 178.500 178.500 178.378 0.122 RESID 70 (R): CA 58.700 58.700 58.810 -0.110 RESID 70 (R): CB 30.100 30.100 30.349 -0.249 RESID 70 (R): H 7.600 7.600 7.373 0.227 RESID 71 (Q): N 115.800 115.800 115.944 -0.144 RESID 71 (Q): HA 4.290 4.290 4.401 -0.111 RESID 71 (Q): C 176.200 176.200 176.672 -0.472 RESID 71 (Q): CA 56.400 56.400 57.459 -1.059 RESID 71 (Q): CB 29.200 29.200 30.487 -1.287 RESID 71 (Q): H 7.580 7.580 8.183 -0.603 RESID 72 (N): N 118.600 118.600 117.832 0.768 RESID 72 (N): HA 4.990 4.990 4.938 0.052 RESID 72 (N): C 174.800 174.800 175.779 -0.979 RESID 72 (N): CA 53.000 53.000 52.380 0.620 RESID 72 (N): CB 39.800 39.800 38.236 1.565 RESID 72 (N): H 7.750 7.750 8.008 -0.258 RESID 73 (E): N 120.200 120.200 122.269 -2.069 RESID 73 (E): HA 3.960 3.960 4.008 -0.048 RESID 73 (E): C 176.800 176.800 177.388 -0.588 RESID 73 (E): CA 59.200 59.200 59.597 -0.397 RESID 73 (E): CB 29.100 29.100 29.666 -0.566 RESID 73 (E): H 7.950 7.950 8.071 -0.121 RESID 74 (A): N 119.200 119.200 118.487 0.713 RESID 74 (A): HA 4.360 4.360 4.393 -0.033 RESID 74 (A): C 175.400 175.400 177.447 -2.047 RESID 74 (A): CA 52.100 52.100 52.512 -0.412 RESID 74 (A): CB 18.200 18.200 18.443 -0.243 RESID 74 (A): H 8.320 8.320 8.194 0.126 RESID 75 (A): N 124.400 124.400 121.047 3.353 RESID 75 (A): HA 4.380 4.380 4.700 -0.320 RESID 75 (A): C 177.200 177.200 178.147 -0.947 RESID 75 (A): CA 51.400 51.400 51.430 -0.030 RESID 75 (A): CB 18.000 18.000 19.146 -1.146 RESID 75 (A): H 7.900 7.900 7.528 0.372 RESID 76 (V): N 118.400 118.400 119.288 -0.888 RESID 76 (V): HA 3.790 3.790 3.865 -0.075 RESID 76 (V): CA 65.100 65.100 64.455 0.645 RESID 76 (V): CB 31.300 31.300 31.305 -0.005 RESID 76 (V): H 8.100 8.100 7.408 0.692 RESID 77 (G): C 175.900 175.900 175.353 0.547 RESID 77 (G): CA 46.400 46.400 46.629 -0.229 RESID 78 (N): N 119.300 119.300 118.124 1.176 RESID 78 (N): HA 4.600 4.600 4.849 -0.249 RESID 78 (N): C 176.700 176.700 175.534 1.166 RESID 78 (N): CA 54.500 54.500 54.371 0.129 RESID 78 (N): CB 37.300 37.300 40.614 -3.314 RESID 78 (N): H 8.200 8.200 7.849 0.351 RESID 79 (C): N 117.200 117.200 117.287 -0.087 RESID 79 (C): HA 5.400 5.400 4.839 0.561 RESID 79 (C): C 175.800 175.800 173.401 2.399 RESID 79 (C): CA 53.500 53.500 55.727 -2.228 RESID 79 (C): CB 39.300 39.300 29.710 9.590 RESID 79 (C): H 8.330 8.330 7.686 0.644 RESID 80 (A): N 125.000 125.000 125.240 -0.240 RESID 80 (A): HA 4.150 4.150 4.497 -0.347 RESID 80 (A): C 179.900 179.900 177.985 1.915 RESID 80 (A): CA 56.200 56.200 51.640 4.560 RESID 80 (A): CB 18.200 18.200 20.087 -1.887 RESID 80 (A): H 7.700 7.700 8.338 -0.638 RESID 81 (E): N 118.900 118.900 125.558 -6.658 RESID 81 (E): HA 3.950 3.950 4.038 -0.088 RESID 81 (E): CA 59.000 59.000 58.827 0.173 RESID 81 (E): CB 28.900 28.900 29.217 -0.317 RESID 81 (E): H 8.920 8.920 8.925 -0.005 RESID 82 (H): C 178.500 178.500 177.548 0.952 RESID 82 (H): CA 56.100 56.100 58.215 -2.115 RESID 83 (M): N 118.800 118.800 117.923 0.877 RESID 83 (M): C 177.200 177.200 178.407 -1.207 RESID 83 (M): CA 58.900 58.900 58.396 0.504 RESID 83 (M): CB 31.300 31.300 31.785 -0.485 RESID 83 (M): H 7.460 7.460 8.519 -1.059 RESID 84 (R): N 119.500 119.500 117.330 2.170 RESID 84 (R): HA 3.910 3.910 3.785 0.125 RESID 84 (R): C 178.600 178.600 178.183 0.417 RESID 84 (R): CA 59.900 59.900 57.596 2.304 RESID 84 (R): CB 29.500 29.500 28.536 0.964 RESID 84 (R): H 8.220 8.220 7.362 0.858 RESID 85 (R): N 117.900 117.900 119.312 -1.412 RESID 85 (R): HA 3.920 3.920 3.988 -0.068 RESID 85 (R): C 179.700 179.700 178.957 0.743 RESID 85 (R): CA 59.500 59.500 58.926 0.574 RESID 85 (R): CB 30.000 30.000 29.539 0.461 RESID 85 (R): H 8.100 8.100 7.685 0.415 RESID 86 (F): N 119.700 119.700 117.044 2.656 RESID 86 (F): HA 4.350 4.350 4.404 -0.054 RESID 86 (F): C 175.600 175.600 177.898 -2.298 RESID 86 (F): CA 61.100 61.100 60.220 0.880 RESID 86 (F): CB 37.800 37.800 38.954 -1.154 RESID 86 (F): H 7.930 7.930 8.011 -0.081 RESID 87 (L): N 120.400 120.400 121.213 -0.813 RESID 87 (L): HA 3.710 3.710 4.011 -0.301 RESID 87 (L): C 179.200 179.200 178.096 1.104 RESID 87 (L): CA 57.700 57.700 58.331 -0.631 RESID 87 (L): CB 40.300 40.300 42.045 -1.745 RESID 87 (L): H 8.640 8.640 7.255 1.385 RESID 88 (Q): N 118.200 118.200 118.451 -0.251 RESID 88 (Q): HA 4.040 4.040 4.144 -0.104 RESID 88 (Q): C 178.000 178.000 178.536 -0.536 RESID 88 (Q): CA 58.700 58.700 59.129 -0.429 RESID 88 (Q): CB 28.000 28.000 28.087 -0.087 RESID 88 (Q): H 8.380 8.380 8.811 -0.431 RESID 89 (C): N 119.000 119.000 116.267 2.733 RESID 89 (C): HA 4.050 4.050 4.612 -0.562 RESID 89 (C): C 176.600 176.600 177.070 -0.470 RESID 89 (C): CA 60.100 60.100 59.908 0.192 RESID 89 (C): CB 39.500 39.500 25.805 13.695 RESID 89 (C): H 7.390 7.390 8.016 -0.626 RESID 90 (A): N 122.900 122.900 123.234 -0.334 RESID 90 (A): HA 3.910 3.910 4.140 -0.230 RESID 90 (A): C 179.200 179.200 178.636 0.564 RESID 90 (A): CA 54.700 54.700 54.707 -0.007 RESID 90 (A): CB 17.800 17.800 18.461 -0.661 RESID 90 (A): H 8.410 8.410 7.225 1.185 RESID 91 (E): N 115.800 115.800 117.388 -1.588 RESID 91 (E): HA 4.150 4.150 4.086 0.064 RESID 91 (E): C 177.400 177.400 178.966 -1.566 RESID 91 (E): CA 57.900 57.900 58.635 -0.735 RESID 91 (E): CB 29.400 29.400 29.988 -0.588 RESID 91 (E): H 7.880 7.880 8.217 -0.337 RESID 92 (Q): N 115.500 115.500 118.289 -2.789 RESID 92 (Q): HA 4.290 4.290 4.120 0.170 RESID 92 (Q): C 176.600 176.600 177.034 -0.434 RESID 92 (Q): CA 56.300 56.300 57.563 -1.263 RESID 92 (Q): CB 28.900 28.900 29.087 -0.187 RESID 92 (Q): H 7.450 7.450 7.997 -0.547 N HA C CA CB H RESID 13 (G): 0.339 ----- 1.488 2.278 ----- -0.821 RESID 14 (R): 2.804 -0.326 1.634 0.806 0.376 0.043 RESID 15 (E): 1.792 0.003 -0.206 2.603 -0.461 1.159 RESID 16 (L): -1.166 ----- ----- 2.886 ----- 0.315 RESID 17 (E): ----- -0.341 -2.359 -0.361 -0.535 ----- RESID 18 (Q): 0.214 -0.249 -1.051 1.151 -0.249 0.125 RESID 19 (Y): -0.347 -0.194 -0.907 2.662 0.711 -0.039 RESID 20 (G): -1.658 ----- 0.923 0.079 ----- 0.521 RESID 21 (Q): -0.009 -0.082 -0.355 -0.259 -1.085 0.189 RESID 22 (C): 2.374 -0.004 -1.425 -2.586 13.000 -0.046 RESID 23 (V): 0.019 -0.379 0.241 0.753 -2.732 0.038 RESID 24 (A): -4.013 0.003 -0.092 -0.383 -0.775 -0.426 RESID 25 (A): -4.877 0.135 -0.041 -1.321 -0.473 -0.461 RESID 26 (K): 5.386 ----- ----- 4.783 -2.662 0.059 RESID 27 (P): ----- -0.160 -1.436 0.391 -0.505 ----- RESID 28 (E): -4.134 0.034 -2.524 -1.009 0.729 -0.061 RESID 29 (S): -4.441 0.142 0.779 -2.324 1.221 -0.728 RESID 30 (W): 0.973 ----- -0.808 -0.653 0.488 0.032 RESID 31 (Q): 5.647 0.256 -1.833 1.595 -2.312 0.486 RESID 32 (R): -3.775 0.190 0.484 -2.020 0.892 -0.125 RESID 33 (D): -0.252 -0.535 0.827 0.724 -1.091 0.383 RESID 34 (C): -6.108 0.506 0.969 -4.735 13.479 0.426 RESID 35 (H): -0.606 -0.183 1.126 1.411 -0.212 -0.941 RESID 36 (Y): -1.455 -0.066 0.340 -0.037 -2.386 0.267 RESID 37 (L): 3.523 -0.009 0.825 -0.500 0.790 -1.215 RESID 38 (K): 5.949 ----- 1.899 0.286 -0.750 0.140 RESID 39 (M): -0.044 -0.030 0.753 -0.437 -1.635 0.676 RESID 40 (S): -0.393 -0.037 0.958 0.061 -0.865 0.034 RESID 41 (I): 2.685 -0.470 0.274 2.590 0.470 -0.359 RESID 42 (A): -0.759 0.089 0.674 -0.384 -1.347 -0.482 RESID 43 (Q): 1.661 -0.130 0.926 0.788 -0.448 0.374 RESID 44 (C): 0.534 -0.320 -0.694 -1.761 13.017 -0.322 RESID 45 (T): -1.546 ----- 0.156 0.575 0.243 0.957 RESID 46 (S): -2.498 -0.142 0.477 2.291 1.463 0.291 RESID 47 (S): -3.074 -0.038 ----- -0.588 0.727 0.040 RESID 52 (R): ----- 0.590 0.359 0.952 ----- ----- RESID 53 (Q): -0.507 ----- -3.288 1.431 ----- -0.375 RESID 54 (I): 3.658 -0.605 0.783 3.771 1.211 -0.253 RESID 55 (R): -1.661 0.345 -0.378 0.933 1.911 0.399 RESID 56 (Q): -1.290 ----- 0.948 -0.566 0.034 0.375 RESID 57 (A): 1.378 0.019 0.270 0.295 -0.143 1.110 RESID 58 (C): -2.506 0.640 0.389 -6.638 15.281 0.644 RESID 59 (A): -2.064 -0.165 0.485 3.270 -0.800 -1.090 RESID 60 (Q): -3.461 0.279 ----- 0.872 -1.643 0.092 RESID 61 (P): ----- ----- 1.563 0.802 -0.409 ----- RESID 62 (F): -0.925 -0.480 -0.855 2.113 -1.206 1.216 RESID 63 (E): -0.314 -0.005 0.496 -0.807 -1.242 0.247 RESID 64 (A): -1.076 -0.119 0.580 -0.410 0.157 0.735 RESID 65 (F): 2.836 0.171 -2.520 -0.364 -0.155 0.616 RESID 66 (E): 0.610 0.231 -0.139 1.219 -0.094 0.021 RESID 67 (E): 0.039 -0.293 -0.406 0.075 -1.326 0.307 RESID 68 (C): -1.183 -0.155 0.384 -2.848 12.384 -0.295 RESID 69 (L): 4.458 -0.519 0.571 0.601 0.031 0.427 RESID 70 (R): -1.566 -0.062 0.122 -0.110 -0.249 0.227 RESID 71 (Q): -0.144 -0.111 -0.472 -1.059 -1.287 -0.603 RESID 72 (N): 0.768 0.052 -0.979 0.620 1.565 -0.258 RESID 73 (E): -2.069 -0.048 -0.588 -0.397 -0.566 -0.121 RESID 74 (A): 0.713 -0.033 -2.047 -0.412 -0.243 0.126 RESID 75 (A): 3.353 -0.320 -0.947 -0.030 -1.146 0.372 RESID 76 (V): -0.888 -0.075 ----- 0.645 -0.005 0.692 RESID 77 (G): ----- ----- 0.547 -0.229 ----- ----- RESID 78 (N): 1.176 -0.249 1.166 0.129 -3.314 0.351 RESID 79 (C): -0.087 0.561 2.399 -2.228 9.590 0.644 RESID 80 (A): -0.240 -0.347 1.915 4.560 -1.887 -0.638 RESID 81 (E): -6.658 -0.088 ----- 0.173 -0.317 -0.005 RESID 82 (H): ----- ----- 0.952 -2.115 ----- ----- RESID 83 (M): 0.877 ----- -1.207 0.504 -0.485 -1.059 RESID 84 (R): 2.170 0.125 0.417 2.304 0.964 0.858 RESID 85 (R): -1.412 -0.068 0.743 0.574 0.461 0.415 RESID 86 (F): 2.656 -0.054 -2.298 0.880 -1.154 -0.081 RESID 87 (L): -0.813 -0.301 1.104 -0.631 -1.745 1.385 RESID 88 (Q): -0.251 -0.104 -0.536 -0.429 -0.087 -0.431 RESID 89 (C): 2.733 -0.562 -0.470 0.192 13.695 -0.626 RESID 90 (A): -0.334 -0.230 0.564 -0.007 -0.661 1.185 RESID 91 (E): -1.588 0.064 -1.566 -0.735 -0.588 -0.337 RESID 92 (Q): -2.789 0.170 -0.434 -1.263 -0.187 -0.547 DATA CS_STAT_INFO N RMS: 2.567 ppm Count: 71 Average Difference: 0.221 +/- 2.576 ppm DATA CS_STAT_INFO HA RMS: 0.280 ppm Count: 65 Average Difference: 0.073 +/- 0.272 ppm DATA CS_STAT_INFO C RMS: 1.152 ppm Count: 71 Average Difference: 0.005 +/- 1.160 ppm DATA CS_STAT_INFO CA RMS: 1.872 ppm Count: 77 Average Difference: -0.136 +/- 1.880 ppm DATA CS_STAT_INFO CB RMS: 4.312 ppm Count: 70 Average Difference: -0.986 +/- 4.228 ppm DATA CS_STAT_INFO HN RMS: 0.572 ppm Count: 71 Average Difference: -0.083 +/- 0.570 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 12 (C): N 117.500 117.500 118.837 -1.337 RESID 12 (C): C 175.500 175.500 175.719 -0.219 RESID 12 (C): CA 53.700 53.700 58.084 -4.384 RESID 12 (C): CB 36.700 36.700 30.852 5.848 RESID 12 (C): H 8.280 8.280 8.913 -0.633 RESID 13 (G): N 108.700 108.700 110.341 -1.641 RESID 13 (G): C 176.600 176.600 174.942 1.658 RESID 13 (G): CA 47.900 47.900 46.393 1.507 RESID 13 (G): H 8.080 8.080 8.960 -0.880 RESID 14 (R): N 123.300 123.300 119.449 3.851 RESID 14 (R): HA 3.960 3.960 4.037 -0.077 RESID 14 (R): C 179.300 179.300 177.360 1.940 RESID 14 (R): CA 59.200 59.200 58.398 0.802 RESID 14 (R): CB 29.100 29.100 28.876 0.224 RESID 14 (R): H 8.630 8.630 8.407 0.223 RESID 15 (E): N 121.900 121.900 119.492 2.408 RESID 15 (E): HA 4.170 4.170 4.267 -0.097 RESID 15 (E): C 177.900 177.900 177.737 0.163 RESID 15 (E): CA 61.100 61.100 58.386 2.714 RESID 15 (E): CB 28.200 28.200 29.550 -1.350 RESID 15 (E): H 9.670 9.670 7.618 2.052 RESID 16 (L): N 119.400 119.400 121.598 -2.198 RESID 16 (L): CA 59.900 59.900 57.125 2.775 RESID 16 (L): H 8.090 8.090 8.266 -0.176 RESID 17 (E): HA 3.680 3.680 4.048 -0.368 RESID 17 (E): C 177.200 177.200 178.823 -1.623 RESID 17 (E): CA 59.300 59.300 59.870 -0.570 RESID 17 (E): CB 29.000 29.000 29.756 -0.756 RESID 18 (Q): N 118.500 118.500 118.566 -0.066 RESID 18 (Q): HA 4.040 4.040 4.124 -0.084 RESID 18 (Q): C 177.200 177.200 178.671 -1.471 RESID 18 (Q): CA 59.000 59.000 58.395 0.605 RESID 18 (Q): CB 28.700 28.700 28.217 0.483 RESID 18 (Q): H 8.560 8.560 7.668 0.892 RESID 19 (Y): N 120.700 120.700 122.194 -1.494 RESID 19 (Y): HA 4.280 4.280 4.508 -0.228 RESID 19 (Y): C 176.600 176.600 177.937 -1.337 RESID 19 (Y): CA 62.100 62.100 59.718 2.382 RESID 19 (Y): CB 38.900 38.900 38.386 0.514 RESID 19 (Y): H 8.120 8.120 8.792 -0.672 RESID 20 (G): N 105.600 105.600 107.298 -1.698 RESID 20 (G): C 176.700 176.700 176.009 0.691 RESID 20 (G): CA 47.100 47.100 46.961 0.139 RESID 20 (G): H 8.390 8.390 7.574 0.816 RESID 21 (Q): N 120.300 120.300 120.923 -0.623 RESID 21 (Q): HA 4.050 4.050 4.075 -0.025 RESID 21 (Q): C 178.000 178.000 178.381 -0.381 RESID 21 (Q): CA 58.600 58.600 58.894 -0.294 RESID 21 (Q): CB 27.600 27.600 28.891 -1.291 RESID 21 (Q): H 8.130 8.130 7.710 0.420 RESID 22 (C): N 121.500 121.500 118.141 3.359 RESID 22 (C): HA 4.280 4.280 4.479 -0.199 RESID 22 (C): C 175.400 175.400 177.046 -1.646 RESID 22 (C): CA 60.600 60.600 63.741 -3.141 RESID 22 (C): CB 39.900 39.900 26.652 13.248 RESID 22 (C): H 7.610 7.610 7.788 -0.178 RESID 23 (V): N 119.900 119.900 118.397 1.503 RESID 23 (V): HA 3.790 3.790 3.929 -0.139 RESID 23 (V): C 177.100 177.100 177.105 -0.005 RESID 23 (V): CA 65.900 65.900 64.028 1.872 RESID 23 (V): CB 29.300 29.300 30.354 -1.054 RESID 23 (V): H 8.040 8.040 7.863 0.177 RESID 24 (A): N 117.400 117.400 122.612 -5.212 RESID 24 (A): HA 4.100 4.100 3.987 0.113 RESID 24 (A): C 178.600 178.600 178.674 -0.074 RESID 24 (A): CA 54.100 54.100 54.489 -0.389 RESID 24 (A): CB 17.900 17.900 18.672 -0.772 RESID 24 (A): H 7.430 7.430 7.899 -0.469 RESID 25 (A): N 116.100 116.100 120.463 -4.363 RESID 25 (A): HA 4.330 4.330 3.907 0.423 RESID 25 (A): C 178.100 178.100 177.370 0.730 RESID 25 (A): CA 52.600 52.600 52.897 -0.297 RESID 25 (A): CB 19.100 19.100 18.846 0.254 RESID 25 (A): H 7.120 7.120 7.474 -0.354 RESID 26 (K): N 119.200 119.200 114.620 4.580 RESID 26 (K): CA 58.700 58.700 53.479 5.221 RESID 26 (K): CB 32.100 32.100 35.057 -2.957 RESID 26 (K): H 7.560 7.560 7.448 0.112 RESID 27 (P): HA 4.210 4.210 4.349 -0.139 RESID 27 (P): C 177.000 177.000 177.149 -0.149 RESID 27 (P): CA 65.900 65.900 65.039 0.861 RESID 27 (P): CB 31.600 31.600 32.160 -0.560 RESID 28 (E): N 114.600 114.600 117.805 -3.205 RESID 28 (E): HA 4.450 4.450 4.394 0.056 RESID 28 (E): C 176.100 176.100 178.707 -2.607 RESID 28 (E): CA 57.200 57.200 58.220 -1.020 RESID 28 (E): CB 29.600 29.600 29.740 -0.140 RESID 28 (E): H 8.770 8.770 8.367 0.403 RESID 29 (S): N 111.000 111.000 116.810 -5.810 RESID 29 (S): HA 4.510 4.510 4.302 0.208 RESID 29 (S): C 176.600 176.600 176.698 -0.098 RESID 29 (S): CA 58.500 58.500 62.187 -3.687 RESID 29 (S): CB 63.800 63.800 62.972 0.827 RESID 29 (S): H 7.750 7.750 8.363 -0.613 RESID 30 (W): N 125.000 125.000 120.539 4.461 RESID 30 (W): C 177.200 177.200 178.004 -0.804 RESID 30 (W): CA 60.000 60.000 59.399 0.601 RESID 30 (W): CB 29.500 29.500 29.341 0.159 RESID 30 (W): H 7.820 7.820 8.887 -1.067 RESID 31 (Q): N 123.600 123.600 119.292 4.308 RESID 31 (Q): HA 4.450 4.450 4.062 0.388 RESID 31 (Q): C 176.800 176.800 178.636 -1.836 RESID 31 (Q): CA 59.900 59.900 59.633 0.267 RESID 31 (Q): CB 26.500 26.500 28.032 -1.532 RESID 31 (Q): H 8.240 8.240 8.415 -0.175 RESID 32 (R): N 115.900 115.900 118.946 -3.046 RESID 32 (R): HA 4.280 4.280 4.104 0.176 RESID 32 (R): C 178.900 178.900 177.775 1.125 RESID 32 (R): CA 57.400 57.400 58.989 -1.589 RESID 32 (R): CB 31.300 31.300 30.108 1.192 RESID 32 (R): H 7.450 7.450 7.617 -0.167 RESID 33 (D): N 117.700 117.700 118.584 -0.884 RESID 33 (D): HA 4.140 4.140 4.363 -0.223 RESID 33 (D): C 177.600 177.600 176.256 1.344 RESID 33 (D): CA 57.200 57.200 56.925 0.275 RESID 33 (D): CB 40.900 40.900 41.210 -0.310 RESID 33 (D): H 8.760 8.760 7.972 0.788 RESID 34 (C): N 113.300 113.300 116.767 -3.467 RESID 34 (C): HA 5.400 5.400 4.869 0.531 RESID 34 (C): C 175.800 175.800 175.255 0.545 RESID 34 (C): CA 53.100 53.100 55.874 -2.774 RESID 34 (C): CB 39.500 39.500 27.005 12.495 RESID 34 (C): H 8.260 8.260 7.551 0.709 RESID 35 (H): N 124.200 124.200 121.781 2.419 RESID 35 (H): HA 4.350 4.350 4.477 -0.127 RESID 35 (H): C 177.400 177.400 175.731 1.669 RESID 35 (H): CA 61.000 61.000 58.133 2.867 RESID 35 (H): CB 30.600 30.600 29.755 0.845 RESID 35 (H): H 7.520 7.520 8.197 -0.677 RESID 36 (Y): N 117.100 117.100 121.268 -4.168 RESID 36 (Y): HA 4.300 4.300 4.343 -0.043 RESID 36 (Y): C 177.700 177.700 177.276 0.424 RESID 36 (Y): CA 60.600 60.600 61.189 -0.589 RESID 36 (Y): CB 36.200 36.200 38.202 -2.002 RESID 36 (Y): H 8.930 8.930 7.574 1.356 RESID 37 (L): N 122.000 122.000 119.459 2.541 RESID 37 (L): HA 4.170 4.170 4.048 0.122 RESID 37 (L): C 179.400 179.400 179.071 0.329 RESID 37 (L): CA 56.500 56.500 57.778 -1.278 RESID 37 (L): CB 42.400 42.400 41.267 1.133 RESID 37 (L): H 6.940 6.940 8.223 -1.283 RESID 38 (K): N 125.300 125.300 117.581 7.719 RESID 38 (K): C 179.600 179.600 178.159 1.441 RESID 38 (K): CA 59.600 59.600 58.469 1.131 RESID 38 (K): CB 31.000 31.000 32.386 -1.386 RESID 38 (K): H 7.880 7.880 7.772 0.108 RESID 39 (M): N 117.600 117.600 119.669 -2.069 RESID 39 (M): HA 4.120 4.120 4.259 -0.139 RESID 39 (M): C 178.900 178.900 177.937 0.963 RESID 39 (M): CA 57.200 57.200 57.740 -0.540 RESID 39 (M): CB 30.000 30.000 32.892 -2.892 RESID 39 (M): H 8.090 8.090 7.737 0.353 RESID 40 (S): N 115.900 115.900 115.670 0.230 RESID 40 (S): HA 4.290 4.290 4.088 0.202 RESID 40 (S): C 177.400 177.400 176.845 0.555 RESID 40 (S): CA 61.700 61.700 62.057 -0.357 RESID 40 (S): CB 62.500 62.500 62.963 -0.463 RESID 40 (S): H 7.600 7.600 8.531 -0.931 RESID 41 (I): N 121.900 121.900 117.198 4.702 RESID 41 (I): HA 3.540 3.540 3.943 -0.403 RESID 41 (I): C 177.500 177.500 177.288 0.212 RESID 41 (I): CA 66.100 66.100 64.216 1.884 RESID 41 (I): CB 37.900 37.900 37.457 0.443 RESID 41 (I): H 7.540 7.540 7.253 0.287 RESID 42 (A): N 122.600 122.600 122.803 -0.203 RESID 42 (A): HA 4.180 4.180 3.928 0.252 RESID 42 (A): C 180.200 180.200 179.969 0.231 RESID 42 (A): CA 54.800 54.800 54.984 -0.184 RESID 42 (A): CB 17.300 17.300 18.041 -0.741 RESID 42 (A): H 7.420 7.420 7.202 0.218 RESID 43 (Q): N 118.400 118.400 117.070 1.330 RESID 43 (Q): HA 3.970 3.970 4.154 -0.184 RESID 43 (Q): C 178.500 178.500 178.144 0.356 RESID 43 (Q): CA 58.700 58.700 58.051 0.649 RESID 43 (Q): CB 27.800 27.800 28.451 -0.651 RESID 43 (Q): H 8.290 8.290 7.746 0.544 RESID 44 (C): N 119.500 119.500 119.758 -0.258 RESID 44 (C): HA 4.090 4.090 4.061 0.029 RESID 44 (C): C 176.500 176.500 176.923 -0.423 RESID 44 (C): CA 60.300 60.300 62.782 -2.482 RESID 44 (C): CB 39.900 39.900 26.459 13.441 RESID 44 (C): H 7.590 7.590 7.661 -0.071 RESID 45 (T): N 113.000 113.000 115.449 -2.449 RESID 45 (T): C 175.900 175.900 175.818 0.082 RESID 45 (T): CA 65.400 65.400 64.778 0.622 RESID 45 (T): CB 68.800 68.800 68.322 0.478 RESID 45 (T): H 8.810 8.810 7.838 0.972 RESID 46 (S): N 113.200 113.200 116.052 -2.852 RESID 46 (S): HA 4.380 4.380 4.384 -0.004 RESID 46 (S): C 175.600 175.600 175.801 -0.201 RESID 46 (S): CA 60.000 60.000 60.831 -0.831 RESID 46 (S): CB 63.900 63.900 63.787 0.113 RESID 46 (S): H 7.890 7.890 7.660 0.230 RESID 47 (S): N 114.100 114.100 113.794 0.306 RESID 47 (S): HA 4.390 4.390 4.668 -0.278 RESID 47 (S): CA 59.100 59.100 58.689 0.411 RESID 47 (S): CB 64.800 64.800 65.430 -0.630 RESID 47 (S): H 7.770 7.770 8.050 -0.280 RESID 52 (R): HA 4.590 4.590 4.017 0.573 RESID 52 (R): C 178.500 178.500 177.952 0.548 RESID 52 (R): CA 60.000 60.000 59.148 0.852 RESID 53 (Q): N 117.700 117.700 118.264 -0.564 RESID 53 (Q): C 175.000 175.000 178.206 -3.206 RESID 53 (Q): CA 60.200 60.200 59.255 0.945 RESID 53 (Q): H 8.110 8.110 8.513 -0.403 RESID 54 (I): N 121.200 121.200 117.886 3.314 RESID 54 (I): HA 3.320 3.320 3.808 -0.488 RESID 54 (I): C 178.700 178.700 177.865 0.835 RESID 54 (I): CA 66.000 66.000 62.745 3.255 RESID 54 (I): CB 37.700 37.700 37.188 0.512 RESID 54 (I): H 7.820 7.820 7.953 -0.133 RESID 55 (R): N 118.900 118.900 118.823 0.077 RESID 55 (R): HA 4.310 4.310 4.112 0.198 RESID 55 (R): C 178.600 178.600 178.484 0.116 RESID 55 (R): CA 59.900 59.900 58.366 1.534 RESID 55 (R): CB 31.500 31.500 29.931 1.569 RESID 55 (R): H 8.250 8.250 7.376 0.874 RESID 56 (Q): N 115.800 115.800 118.378 -2.578 RESID 56 (Q): C 178.100 178.100 176.548 1.552 RESID 56 (Q): CA 58.000 58.000 58.086 -0.086 RESID 56 (Q): CB 28.800 28.800 28.675 0.125 RESID 56 (Q): H 7.920 7.920 8.037 -0.117 RESID 57 (A): N 121.600 121.600 120.037 1.563 RESID 57 (A): HA 4.180 4.180 4.295 -0.115 RESID 57 (A): C 179.600 179.600 178.177 1.423 RESID 57 (A): CA 54.500 54.500 53.464 1.036 RESID 57 (A): CB 18.900 18.900 19.666 -0.766 RESID 57 (A): H 8.490 8.490 7.547 0.943 RESID 58 (C): N 114.000 114.000 118.124 -4.124 RESID 58 (C): HA 5.130 5.130 4.621 0.509 RESID 58 (C): C 175.000 175.000 173.767 1.233 RESID 58 (C): CA 52.700 52.700 59.223 -6.523 RESID 58 (C): CB 39.800 39.800 25.585 14.215 RESID 58 (C): H 8.370 8.370 7.593 0.777 RESID 59 (A): N 124.900 124.900 127.521 -2.621 RESID 59 (A): HA 4.270 4.270 4.532 -0.262 RESID 59 (A): C 179.200 179.200 178.917 0.283 RESID 59 (A): CA 56.500 56.500 53.641 2.859 RESID 59 (A): CB 18.800 18.800 19.867 -1.067 RESID 59 (A): H 7.200 7.200 8.368 -1.168 RESID 60 (Q): N 115.800 115.800 119.991 -4.191 RESID 60 (Q): HA 4.480 4.480 4.102 0.378 RESID 60 (Q): CA 61.200 61.200 61.079 0.121 RESID 60 (Q): CB 24.700 24.700 26.880 -2.179 RESID 60 (Q): H 9.040 9.040 8.751 0.289 RESID 61 (P): C 179.700 179.700 178.126 1.574 RESID 61 (P): CA 65.600 65.600 65.404 0.196 RESID 61 (P): CB 30.800 30.800 31.139 -0.339 RESID 62 (F): N 120.500 120.500 119.193 1.307 RESID 62 (F): HA 4.280 4.280 4.505 -0.225 RESID 62 (F): C 176.400 176.400 176.998 -0.598 RESID 62 (F): CA 62.400 62.400 59.244 3.156 RESID 62 (F): CB 38.600 38.600 38.595 0.005 RESID 62 (F): H 8.500 8.500 8.354 0.146 RESID 63 (E): N 120.200 120.200 120.616 -0.416 RESID 63 (E): HA 4.030 4.030 3.645 0.385 RESID 63 (E): C 179.300 179.300 178.514 0.786 RESID 63 (E): CA 59.200 59.200 59.631 -0.431 RESID 63 (E): CB 28.500 28.500 29.422 -0.922 RESID 63 (E): H 8.900 8.900 8.150 0.750 RESID 64 (A): N 120.600 120.600 122.471 -1.871 RESID 64 (A): HA 3.870 3.870 3.938 -0.068 RESID 64 (A): C 180.500 180.500 179.693 0.807 RESID 64 (A): CA 54.700 54.700 54.853 -0.153 RESID 64 (A): CB 18.100 18.100 18.303 -0.203 RESID 64 (A): H 8.150 8.150 7.304 0.846 RESID 65 (F): N 120.000 120.000 116.745 3.255 RESID 65 (F): HA 4.320 4.320 4.257 0.063 RESID 65 (F): C 175.400 175.400 177.541 -2.141 RESID 65 (F): CA 59.800 59.800 59.812 -0.012 RESID 65 (F): CB 38.000 38.000 38.333 -0.333 RESID 65 (F): H 7.810 7.810 7.392 0.418 RESID 66 (E): N 119.400 119.400 119.465 -0.065 RESID 66 (E): HA 4.170 4.170 3.606 0.564 RESID 66 (E): C 178.800 178.800 178.963 -0.163 RESID 66 (E): CA 60.200 60.200 59.502 0.698 RESID 66 (E): CB 29.100 29.100 28.899 0.201 RESID 66 (E): H 8.330 8.330 8.285 0.045 RESID 67 (E): N 118.600 118.600 118.789 -0.189 RESID 67 (E): HA 3.970 3.970 4.078 -0.108 RESID 67 (E): C 177.700 177.700 178.670 -0.970 RESID 67 (E): CA 58.800 58.800 58.918 -0.118 RESID 67 (E): CB 28.700 28.700 29.569 -0.869 RESID 67 (E): H 8.240 8.240 8.296 -0.056 RESID 68 (C): N 119.100 119.100 118.789 0.311 RESID 68 (C): HA 4.080 4.080 4.162 -0.082 RESID 68 (C): C 177.900 177.900 177.326 0.574 RESID 68 (C): CA 60.600 60.600 63.209 -2.609 RESID 68 (C): CB 39.000 39.000 26.526 12.474 RESID 68 (C): H 7.580 7.580 7.707 -0.127 RESID 69 (L): N 122.000 122.000 118.336 3.664 RESID 69 (L): HA 3.700 3.700 4.195 -0.495 RESID 69 (L): C 179.300 179.300 179.028 0.272 RESID 69 (L): CA 57.600 57.600 57.241 0.359 RESID 69 (L): CB 41.000 41.000 41.427 -0.427 RESID 69 (L): H 8.090 8.090 7.584 0.506 RESID 70 (R): N 117.400 117.400 119.761 -2.361 RESID 70 (R): HA 4.010 4.010 3.953 0.057 RESID 70 (R): C 178.500 178.500 178.113 0.387 RESID 70 (R): CA 58.700 58.700 59.016 -0.316 RESID 70 (R): CB 30.100 30.100 29.766 0.334 RESID 70 (R): H 7.600 7.600 7.689 -0.089 RESID 71 (Q): N 115.800 115.800 115.463 0.337 RESID 71 (Q): HA 4.290 4.290 4.440 -0.150 RESID 71 (Q): C 176.200 176.200 175.165 1.035 RESID 71 (Q): CA 56.400 56.400 56.013 0.387 RESID 71 (Q): CB 29.200 29.200 30.615 -1.415 RESID 71 (Q): H 7.580 7.580 7.659 -0.079 RESID 72 (N): N 118.600 118.600 117.628 0.972 RESID 72 (N): HA 4.990 4.990 4.906 0.084 RESID 72 (N): C 174.800 174.800 174.772 0.028 RESID 72 (N): CA 53.000 53.000 52.996 0.004 RESID 72 (N): CB 39.800 39.800 38.989 0.811 RESID 72 (N): H 7.750 7.750 7.844 -0.094 RESID 73 (E): N 120.200 120.200 122.891 -2.691 RESID 73 (E): HA 3.960 3.960 3.947 0.013 RESID 73 (E): C 176.800 176.800 176.533 0.267 RESID 73 (E): CA 59.200 59.200 59.352 -0.152 RESID 73 (E): CB 29.100 29.100 29.717 -0.617 RESID 73 (E): H 7.950 7.950 8.114 -0.164 RESID 74 (A): N 119.200 119.200 119.461 -0.261 RESID 74 (A): HA 4.360 4.360 4.429 -0.069 RESID 74 (A): C 175.400 175.400 176.984 -1.584 RESID 74 (A): CA 52.100 52.100 51.866 0.234 RESID 74 (A): CB 18.200 18.200 18.337 -0.137 RESID 74 (A): H 8.320 8.320 8.011 0.309 RESID 75 (A): N 124.400 124.400 122.424 1.976 RESID 75 (A): HA 4.380 4.380 4.701 -0.321 RESID 75 (A): C 177.200 177.200 178.198 -0.998 RESID 75 (A): CA 51.400 51.400 51.727 -0.327 RESID 75 (A): CB 18.000 18.000 19.524 -1.524 RESID 75 (A): H 7.900 7.900 7.468 0.432 RESID 76 (V): N 118.400 118.400 118.847 -0.447 RESID 76 (V): HA 3.790 3.790 4.290 -0.500 RESID 76 (V): CA 65.100 65.100 63.903 1.197 RESID 76 (V): CB 31.300 31.300 31.193 0.107 RESID 76 (V): H 8.100 8.100 8.191 -0.091 RESID 77 (G): C 175.900 175.900 175.525 0.375 RESID 77 (G): CA 46.400 46.400 46.277 0.123 RESID 78 (N): N 119.300 119.300 118.030 1.270 RESID 78 (N): HA 4.600 4.600 4.836 -0.236 RESID 78 (N): C 176.700 176.700 174.704 1.996 RESID 78 (N): CA 54.500 54.500 54.559 -0.059 RESID 78 (N): CB 37.300 37.300 40.336 -3.036 RESID 78 (N): H 8.200 8.200 7.792 0.408 RESID 79 (C): N 117.200 117.200 115.280 1.920 RESID 79 (C): HA 5.400 5.400 4.865 0.535 RESID 79 (C): C 175.800 175.800 173.136 2.664 RESID 79 (C): CA 53.500 53.500 56.724 -3.224 RESID 79 (C): CB 39.300 39.300 30.368 8.932 RESID 79 (C): H 8.330 8.330 7.684 0.646 RESID 80 (A): N 125.000 125.000 125.744 -0.744 RESID 80 (A): HA 4.150 4.150 4.425 -0.275 RESID 80 (A): C 179.900 179.900 178.019 1.881 RESID 80 (A): CA 56.200 56.200 52.740 3.460 RESID 80 (A): CB 18.200 18.200 19.892 -1.692 RESID 80 (A): H 7.700 7.700 8.533 -0.833 RESID 81 (E): N 118.900 118.900 120.471 -1.571 RESID 81 (E): HA 3.950 3.950 3.918 0.032 RESID 81 (E): CA 59.000 59.000 58.326 0.674 RESID 81 (E): CB 28.900 28.900 29.175 -0.275 RESID 81 (E): H 8.920 8.920 8.481 0.439 RESID 82 (H): C 178.500 178.500 176.578 1.922 RESID 82 (H): CA 56.100 56.100 58.332 -2.232 RESID 83 (M): N 118.800 118.800 118.065 0.735 RESID 83 (M): C 177.200 177.200 178.279 -1.079 RESID 83 (M): CA 58.900 58.900 59.199 -0.299 RESID 83 (M): CB 31.300 31.300 32.562 -1.262 RESID 83 (M): H 7.460 7.460 7.568 -0.108 RESID 84 (R): N 119.500 119.500 118.224 1.276 RESID 84 (R): HA 3.910 3.910 4.053 -0.143 RESID 84 (R): C 178.600 178.600 178.388 0.212 RESID 84 (R): CA 59.900 59.900 58.525 1.375 RESID 84 (R): CB 29.500 29.500 29.535 -0.035 RESID 84 (R): H 8.220 8.220 7.682 0.538 RESID 85 (R): N 117.900 117.900 120.398 -2.498 RESID 85 (R): HA 3.920 3.920 4.030 -0.110 RESID 85 (R): C 179.700 179.700 177.926 1.774 RESID 85 (R): CA 59.500 59.500 59.169 0.331 RESID 85 (R): CB 30.000 30.000 29.518 0.482 RESID 85 (R): H 8.100 8.100 7.586 0.514 RESID 86 (F): N 119.700 119.700 120.875 -1.175 RESID 86 (F): HA 4.350 4.350 4.113 0.237 RESID 86 (F): C 175.600 175.600 177.277 -1.677 RESID 86 (F): CA 61.100 61.100 61.505 -0.405 RESID 86 (F): CB 37.800 37.800 39.015 -1.215 RESID 86 (F): H 7.930 7.930 8.062 -0.132 RESID 87 (L): N 120.400 120.400 119.621 0.779 RESID 87 (L): HA 3.710 3.710 4.038 -0.328 RESID 87 (L): C 179.200 179.200 179.271 -0.071 RESID 87 (L): CA 57.700 57.700 57.994 -0.294 RESID 87 (L): CB 40.300 40.300 41.138 -0.838 RESID 87 (L): H 8.640 8.640 7.601 1.039 RESID 88 (Q): N 118.200 118.200 118.473 -0.273 RESID 88 (Q): HA 4.040 4.040 3.971 0.069 RESID 88 (Q): C 178.000 178.000 178.523 -0.523 RESID 88 (Q): CA 58.700 58.700 59.437 -0.737 RESID 88 (Q): CB 28.000 28.000 28.695 -0.695 RESID 88 (Q): H 8.380 8.380 8.424 -0.044 RESID 89 (C): N 119.000 119.000 119.308 -0.308 RESID 89 (C): HA 4.050 4.050 4.078 -0.028 RESID 89 (C): C 176.600 176.600 177.047 -0.447 RESID 89 (C): CA 60.100 60.100 62.171 -2.071 RESID 89 (C): CB 39.500 39.500 25.787 13.713 RESID 89 (C): H 7.390 7.390 8.353 -0.963 RESID 90 (A): N 122.900 122.900 121.016 1.884 RESID 90 (A): HA 3.910 3.910 3.999 -0.089 RESID 90 (A): C 179.200 179.200 178.176 1.024 RESID 90 (A): CA 54.700 54.700 54.454 0.246 RESID 90 (A): CB 17.800 17.800 18.289 -0.489 RESID 90 (A): H 8.410 8.410 7.864 0.546 RESID 91 (E): N 115.800 115.800 117.401 -1.601 RESID 91 (E): HA 4.150 4.150 4.170 -0.020 RESID 91 (E): C 177.400 177.400 178.202 -0.802 RESID 91 (E): CA 57.900 57.900 57.760 0.140 RESID 91 (E): CB 29.400 29.400 29.960 -0.560 RESID 91 (E): H 7.880 7.880 7.539 0.341 RESID 92 (Q): N 115.500 115.500 118.935 -3.435 RESID 92 (Q): HA 4.290 4.290 4.101 0.189 RESID 92 (Q): C 176.600 176.600 176.735 -0.135 RESID 92 (Q): CA 56.300 56.300 57.819 -1.518 RESID 92 (Q): CB 28.900 28.900 29.160 -0.260 RESID 92 (Q): H 7.450 7.450 7.722 -0.272 N HA C CA CB H RESID 13 (G): -1.641 ----- 1.658 1.507 ----- -0.880 RESID 14 (R): 3.851 -0.077 1.940 0.802 0.224 0.223 RESID 15 (E): 2.408 -0.097 0.163 2.714 -1.350 2.052 RESID 16 (L): -2.198 ----- ----- 2.775 ----- -0.176 RESID 17 (E): ----- -0.368 -1.623 -0.570 -0.756 ----- RESID 18 (Q): -0.066 -0.084 -1.471 0.605 0.483 0.892 RESID 19 (Y): -1.494 -0.228 -1.337 2.382 0.514 -0.672 RESID 20 (G): -1.698 ----- 0.691 0.139 ----- 0.816 RESID 21 (Q): -0.623 -0.025 -0.381 -0.294 -1.291 0.420 RESID 22 (C): 3.359 -0.199 -1.646 -3.141 13.248 -0.178 RESID 23 (V): 1.503 -0.139 -0.005 1.872 -1.054 0.177 RESID 24 (A): -5.212 0.113 -0.074 -0.389 -0.772 -0.469 RESID 25 (A): -4.363 0.423 0.730 -0.297 0.254 -0.354 RESID 26 (K): 4.580 ----- ----- 5.221 -2.957 0.112 RESID 27 (P): ----- -0.139 -0.149 0.861 -0.560 ----- RESID 28 (E): -3.205 0.056 -2.607 -1.020 -0.140 0.403 RESID 29 (S): -5.810 0.208 -0.098 -3.687 0.827 -0.613 RESID 30 (W): 4.461 ----- -0.804 0.601 0.159 -1.067 RESID 31 (Q): 4.308 0.388 -1.836 0.267 -1.532 -0.175 RESID 32 (R): -3.046 0.176 1.125 -1.589 1.192 -0.167 RESID 33 (D): -0.884 -0.223 1.344 0.275 -0.310 0.788 RESID 34 (C): -3.467 0.531 0.545 -2.774 12.495 0.709 RESID 35 (H): 2.419 -0.127 1.669 2.867 0.845 -0.677 RESID 36 (Y): -4.168 -0.043 0.424 -0.589 -2.002 1.356 RESID 37 (L): 2.541 0.122 0.329 -1.278 1.133 -1.283 RESID 38 (K): 7.719 ----- 1.441 1.131 -1.386 0.108 RESID 39 (M): -2.069 -0.139 0.963 -0.540 -2.892 0.353 RESID 40 (S): 0.230 0.202 0.555 -0.357 -0.463 -0.931 RESID 41 (I): 4.702 -0.403 0.212 1.884 0.443 0.287 RESID 42 (A): -0.203 0.252 0.231 -0.184 -0.741 0.218 RESID 43 (Q): 1.330 -0.184 0.356 0.649 -0.651 0.544 RESID 44 (C): -0.258 0.029 -0.423 -2.482 13.441 -0.071 RESID 45 (T): -2.449 ----- 0.082 0.622 0.478 0.972 RESID 46 (S): -2.852 -0.004 -0.201 -0.831 0.113 0.230 RESID 47 (S): 0.306 -0.278 ----- 0.411 -0.630 -0.280 RESID 52 (R): ----- 0.573 0.548 0.852 ----- ----- RESID 53 (Q): -0.564 ----- -3.206 0.945 ----- -0.403 RESID 54 (I): 3.314 -0.488 0.835 3.255 0.512 -0.133 RESID 55 (R): 0.077 0.198 0.116 1.534 1.569 0.874 RESID 56 (Q): -2.578 ----- 1.552 -0.086 0.125 -0.117 RESID 57 (A): 1.563 -0.115 1.423 1.036 -0.766 0.943 RESID 58 (C): -4.124 0.509 1.233 -6.523 14.215 0.777 RESID 59 (A): -2.621 -0.262 0.283 2.859 -1.067 -1.168 RESID 60 (Q): -4.191 0.378 ----- 0.121 -2.179 0.289 RESID 61 (P): ----- ----- 1.574 0.196 -0.339 ----- RESID 62 (F): 1.307 -0.225 -0.598 3.156 0.005 0.146 RESID 63 (E): -0.416 0.385 0.786 -0.431 -0.922 0.750 RESID 64 (A): -1.871 -0.068 0.807 -0.153 -0.203 0.846 RESID 65 (F): 3.255 0.063 -2.141 -0.012 -0.333 0.418 RESID 66 (E): -0.065 0.564 -0.163 0.698 0.201 0.045 RESID 67 (E): -0.189 -0.108 -0.970 -0.118 -0.869 -0.056 RESID 68 (C): 0.311 -0.082 0.574 -2.609 12.474 -0.127 RESID 69 (L): 3.664 -0.495 0.272 0.359 -0.427 0.506 RESID 70 (R): -2.361 0.057 0.387 -0.316 0.334 -0.089 RESID 71 (Q): 0.337 -0.150 1.035 0.387 -1.415 -0.079 RESID 72 (N): 0.972 0.084 0.028 0.004 0.811 -0.094 RESID 73 (E): -2.691 0.013 0.267 -0.152 -0.617 -0.164 RESID 74 (A): -0.261 -0.069 -1.584 0.234 -0.137 0.309 RESID 75 (A): 1.976 -0.321 -0.998 -0.327 -1.524 0.432 RESID 76 (V): -0.447 -0.500 ----- 1.197 0.107 -0.091 RESID 77 (G): ----- ----- 0.375 0.123 ----- ----- RESID 78 (N): 1.270 -0.236 1.996 -0.059 -3.036 0.408 RESID 79 (C): 1.920 0.535 2.664 -3.224 8.932 0.646 RESID 80 (A): -0.744 -0.275 1.881 3.460 -1.692 -0.833 RESID 81 (E): -1.571 0.032 ----- 0.674 -0.275 0.439 RESID 82 (H): ----- ----- 1.922 -2.232 ----- ----- RESID 83 (M): 0.735 ----- -1.079 -0.299 -1.262 -0.108 RESID 84 (R): 1.276 -0.143 0.212 1.375 -0.035 0.538 RESID 85 (R): -2.498 -0.110 1.774 0.331 0.482 0.514 RESID 86 (F): -1.175 0.237 -1.677 -0.405 -1.215 -0.132 RESID 87 (L): 0.779 -0.328 -0.071 -0.294 -0.838 1.039 RESID 88 (Q): -0.273 0.069 -0.523 -0.737 -0.695 -0.044 RESID 89 (C): -0.308 -0.028 -0.447 -2.071 13.713 -0.963 RESID 90 (A): 1.884 -0.089 1.024 0.246 -0.489 0.546 RESID 91 (E): -1.601 -0.020 -0.802 0.140 -0.560 0.341 RESID 92 (Q): -3.435 0.189 -0.135 -1.518 -0.260 -0.272 DATA CS_STAT_INFO N RMS: 2.650 ppm Count: 71 Average Difference: 0.178 +/- 2.663 ppm DATA CS_STAT_INFO HA RMS: 0.261 ppm Count: 65 Average Difference: 0.010 +/- 0.263 ppm DATA CS_STAT_INFO C RMS: 1.175 ppm Count: 71 Average Difference: -0.152 +/- 1.174 ppm DATA CS_STAT_INFO CA RMS: 1.828 ppm Count: 77 Average Difference: -0.062 +/- 1.839 ppm DATA CS_STAT_INFO CB RMS: 4.216 ppm Count: 70 Average Difference: -0.922 +/- 4.144 ppm DATA CS_STAT_INFO HN RMS: 0.626 ppm Count: 71 Average Difference: -0.112 +/- 0.620 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 12 (C): N 117.500 117.500 119.505 -2.005 RESID 12 (C): C 175.500 175.500 175.534 -0.034 RESID 12 (C): CA 53.700 53.700 58.212 -4.511 RESID 12 (C): CB 36.700 36.700 29.618 7.082 RESID 12 (C): H 8.280 8.280 8.783 -0.503 RESID 13 (G): N 108.700 108.700 107.918 0.782 RESID 13 (G): C 176.600 176.600 175.505 1.095 RESID 13 (G): CA 47.900 47.900 44.883 3.017 RESID 13 (G): H 8.080 8.080 8.681 -0.601 RESID 14 (R): N 123.300 123.300 120.677 2.623 RESID 14 (R): HA 3.960 3.960 4.041 -0.081 RESID 14 (R): C 179.300 179.300 177.428 1.872 RESID 14 (R): CA 59.200 59.200 58.760 0.440 RESID 14 (R): CB 29.100 29.100 28.997 0.103 RESID 14 (R): H 8.630 8.630 8.550 0.080 RESID 15 (E): N 121.900 121.900 119.670 2.230 RESID 15 (E): HA 4.170 4.170 4.148 0.022 RESID 15 (E): C 177.900 177.900 178.662 -0.762 RESID 15 (E): CA 61.100 61.100 58.945 2.155 RESID 15 (E): CB 28.200 28.200 27.945 0.256 RESID 15 (E): H 9.670 9.670 8.506 1.164 RESID 16 (L): N 119.400 119.400 120.681 -1.281 RESID 16 (L): CA 59.900 59.900 57.406 2.494 RESID 16 (L): H 8.090 8.090 7.524 0.566 RESID 17 (E): HA 3.680 3.680 4.052 -0.372 RESID 17 (E): C 177.200 177.200 179.257 -2.057 RESID 17 (E): CA 59.300 59.300 59.773 -0.473 RESID 17 (E): CB 29.000 29.000 29.709 -0.709 RESID 18 (Q): N 118.500 118.500 118.400 0.100 RESID 18 (Q): HA 4.040 4.040 4.205 -0.165 RESID 18 (Q): C 177.200 177.200 178.558 -1.358 RESID 18 (Q): CA 59.000 59.000 58.093 0.907 RESID 18 (Q): CB 28.700 28.700 28.901 -0.201 RESID 18 (Q): H 8.560 8.560 7.786 0.774 RESID 19 (Y): N 120.700 120.700 121.516 -0.816 RESID 19 (Y): HA 4.280 4.280 4.495 -0.215 RESID 19 (Y): C 176.600 176.600 178.141 -1.541 RESID 19 (Y): CA 62.100 62.100 61.026 1.074 RESID 19 (Y): CB 38.900 38.900 38.289 0.611 RESID 19 (Y): H 8.120 8.120 9.082 -0.962 RESID 20 (G): N 105.600 105.600 107.024 -1.424 RESID 20 (G): C 176.700 176.700 176.075 0.625 RESID 20 (G): CA 47.100 47.100 46.766 0.334 RESID 20 (G): H 8.390 8.390 7.649 0.741 RESID 21 (Q): N 120.300 120.300 121.241 -0.941 RESID 21 (Q): HA 4.050 4.050 4.207 -0.157 RESID 21 (Q): C 178.000 178.000 178.352 -0.352 RESID 21 (Q): CA 58.600 58.600 58.781 -0.181 RESID 21 (Q): CB 27.600 27.600 28.695 -1.095 RESID 21 (Q): H 8.130 8.130 7.689 0.441 RESID 22 (C): N 121.500 121.500 118.055 3.445 RESID 22 (C): HA 4.280 4.280 4.538 -0.258 RESID 22 (C): C 175.400 175.400 177.883 -2.483 RESID 22 (C): CA 60.600 60.600 62.927 -2.327 RESID 22 (C): CB 39.900 39.900 26.682 13.218 RESID 22 (C): H 7.610 7.610 8.553 -0.943 RESID 23 (V): N 119.900 119.900 118.743 1.157 RESID 23 (V): HA 3.790 3.790 4.125 -0.335 RESID 23 (V): C 177.100 177.100 176.952 0.148 RESID 23 (V): CA 65.900 65.900 63.986 1.914 RESID 23 (V): CB 29.300 29.300 31.053 -1.753 RESID 23 (V): H 8.040 8.040 7.599 0.441 RESID 24 (A): N 117.400 117.400 121.680 -4.280 RESID 24 (A): HA 4.100 4.100 4.107 -0.007 RESID 24 (A): C 178.600 178.600 178.964 -0.364 RESID 24 (A): CA 54.100 54.100 54.602 -0.502 RESID 24 (A): CB 17.900 17.900 18.608 -0.708 RESID 24 (A): H 7.430 7.430 7.540 -0.110 RESID 25 (A): N 116.100 116.100 121.174 -5.074 RESID 25 (A): HA 4.330 4.330 4.162 0.168 RESID 25 (A): C 178.100 178.100 177.784 0.316 RESID 25 (A): CA 52.600 52.600 53.889 -1.289 RESID 25 (A): CB 19.100 19.100 19.590 -0.490 RESID 25 (A): H 7.120 7.120 7.918 -0.798 RESID 26 (K): N 119.200 119.200 113.331 5.869 RESID 26 (K): CA 58.700 58.700 53.191 5.509 RESID 26 (K): CB 32.100 32.100 33.017 -0.918 RESID 26 (K): H 7.560 7.560 7.399 0.161 RESID 27 (P): HA 4.210 4.210 4.303 -0.093 RESID 27 (P): C 177.000 177.000 177.595 -0.595 RESID 27 (P): CA 65.900 65.900 65.514 0.386 RESID 27 (P): CB 31.600 31.600 32.030 -0.430 RESID 28 (E): N 114.600 114.600 117.881 -3.281 RESID 28 (E): HA 4.450 4.450 4.381 0.069 RESID 28 (E): C 176.100 176.100 179.040 -2.940 RESID 28 (E): CA 57.200 57.200 58.431 -1.231 RESID 28 (E): CB 29.600 29.600 28.911 0.689 RESID 28 (E): H 8.770 8.770 8.660 0.110 RESID 29 (S): N 111.000 111.000 114.807 -3.807 RESID 29 (S): HA 4.510 4.510 4.251 0.259 RESID 29 (S): C 176.600 176.600 175.965 0.635 RESID 29 (S): CA 58.500 58.500 60.122 -1.622 RESID 29 (S): CB 63.800 63.800 62.533 1.267 RESID 29 (S): H 7.750 7.750 8.556 -0.806 RESID 30 (W): N 125.000 125.000 120.711 4.289 RESID 30 (W): C 177.200 177.200 177.086 0.114 RESID 30 (W): CA 60.000 60.000 59.612 0.388 RESID 30 (W): CB 29.500 29.500 28.580 0.920 RESID 30 (W): H 7.820 7.820 7.353 0.467 RESID 31 (Q): N 123.600 123.600 119.137 4.463 RESID 31 (Q): HA 4.450 4.450 3.013 1.437 RESID 31 (Q): C 176.800 176.800 177.487 -0.687 RESID 31 (Q): CA 59.900 59.900 57.722 2.178 RESID 31 (Q): CB 26.500 26.500 28.383 -1.883 RESID 31 (Q): H 8.240 8.240 7.117 1.123 RESID 32 (R): N 115.900 115.900 116.507 -0.607 RESID 32 (R): HA 4.280 4.280 4.178 0.102 RESID 32 (R): C 178.900 178.900 177.884 1.016 RESID 32 (R): CA 57.400 57.400 57.434 -0.033 RESID 32 (R): CB 31.300 31.300 29.989 1.311 RESID 32 (R): H 7.450 7.450 7.238 0.212 RESID 33 (D): N 117.700 117.700 118.939 -1.239 RESID 33 (D): HA 4.140 4.140 4.620 -0.480 RESID 33 (D): C 177.600 177.600 176.322 1.278 RESID 33 (D): CA 57.200 57.200 56.365 0.835 RESID 33 (D): CB 40.900 40.900 41.972 -1.072 RESID 33 (D): H 8.760 8.760 7.889 0.871 RESID 34 (C): N 113.300 113.300 117.206 -3.906 RESID 34 (C): HA 5.400 5.400 4.930 0.470 RESID 34 (C): C 175.800 175.800 174.869 0.931 RESID 34 (C): CA 53.100 53.100 56.427 -3.327 RESID 34 (C): CB 39.500 39.500 26.582 12.918 RESID 34 (C): H 8.260 8.260 7.514 0.746 RESID 35 (H): N 124.200 124.200 124.278 -0.078 RESID 35 (H): HA 4.350 4.350 4.322 0.028 RESID 35 (H): C 177.400 177.400 176.255 1.145 RESID 35 (H): CA 61.000 61.000 59.224 1.776 RESID 35 (H): CB 30.600 30.600 30.946 -0.346 RESID 35 (H): H 7.520 7.520 8.562 -1.042 RESID 36 (Y): N 117.100 117.100 118.048 -0.948 RESID 36 (Y): HA 4.300 4.300 4.279 0.021 RESID 36 (Y): C 177.700 177.700 177.074 0.626 RESID 36 (Y): CA 60.600 60.600 61.800 -1.200 RESID 36 (Y): CB 36.200 36.200 38.161 -1.961 RESID 36 (Y): H 8.930 8.930 8.919 0.011 RESID 37 (L): N 122.000 122.000 118.889 3.111 RESID 37 (L): HA 4.170 4.170 4.224 -0.054 RESID 37 (L): C 179.400 179.400 179.031 0.369 RESID 37 (L): CA 56.500 56.500 57.095 -0.595 RESID 37 (L): CB 42.400 42.400 41.288 1.112 RESID 37 (L): H 6.940 6.940 8.021 -1.081 RESID 38 (K): N 125.300 125.300 119.226 6.074 RESID 38 (K): C 179.600 179.600 179.252 0.348 RESID 38 (K): CA 59.600 59.600 59.573 0.027 RESID 38 (K): CB 31.000 31.000 31.927 -0.927 RESID 38 (K): H 7.880 7.880 7.407 0.473 RESID 39 (M): N 117.600 117.600 117.605 -0.005 RESID 39 (M): HA 4.120 4.120 4.393 -0.273 RESID 39 (M): C 178.900 178.900 178.067 0.833 RESID 39 (M): CA 57.200 57.200 57.753 -0.553 RESID 39 (M): CB 30.000 30.000 32.670 -2.670 RESID 39 (M): H 8.090 8.090 7.615 0.475 RESID 40 (S): N 115.900 115.900 116.590 -0.690 RESID 40 (S): HA 4.290 4.290 4.342 -0.052 RESID 40 (S): C 177.400 177.400 176.423 0.977 RESID 40 (S): CA 61.700 61.700 62.017 -0.317 RESID 40 (S): CB 62.500 62.500 63.209 -0.709 RESID 40 (S): H 7.600 7.600 7.641 -0.041 RESID 41 (I): N 121.900 121.900 117.962 3.938 RESID 41 (I): HA 3.540 3.540 3.920 -0.380 RESID 41 (I): C 177.500 177.500 177.079 0.421 RESID 41 (I): CA 66.100 66.100 64.813 1.287 RESID 41 (I): CB 37.900 37.900 37.602 0.298 RESID 41 (I): H 7.540 7.540 8.429 -0.889 RESID 42 (A): N 122.600 122.600 121.637 0.963 RESID 42 (A): HA 4.180 4.180 3.949 0.231 RESID 42 (A): C 180.200 180.200 179.397 0.803 RESID 42 (A): CA 54.800 54.800 54.827 -0.027 RESID 42 (A): CB 17.300 17.300 18.161 -0.861 RESID 42 (A): H 7.420 7.420 7.847 -0.427 RESID 43 (Q): N 118.400 118.400 117.781 0.619 RESID 43 (Q): HA 3.970 3.970 4.041 -0.071 RESID 43 (Q): C 178.500 178.500 178.834 -0.334 RESID 43 (Q): CA 58.700 58.700 58.712 -0.012 RESID 43 (Q): CB 27.800 27.800 28.747 -0.947 RESID 43 (Q): H 8.290 8.290 7.779 0.511 RESID 44 (C): N 119.500 119.500 119.198 0.302 RESID 44 (C): HA 4.090 4.090 4.195 -0.105 RESID 44 (C): C 176.500 176.500 177.198 -0.698 RESID 44 (C): CA 60.300 60.300 63.162 -2.862 RESID 44 (C): CB 39.900 39.900 26.429 13.471 RESID 44 (C): H 7.590 7.590 7.877 -0.287 RESID 45 (T): N 113.000 113.000 112.904 0.096 RESID 45 (T): C 175.900 175.900 175.365 0.535 RESID 45 (T): CA 65.400 65.400 64.233 1.167 RESID 45 (T): CB 68.800 68.800 68.664 0.136 RESID 45 (T): H 8.810 8.810 7.885 0.925 RESID 46 (S): N 113.200 113.200 116.622 -3.422 RESID 46 (S): HA 4.380 4.380 4.705 -0.325 RESID 46 (S): C 175.600 175.600 174.977 0.623 RESID 46 (S): CA 60.000 60.000 58.334 1.666 RESID 46 (S): CB 63.900 63.900 62.985 0.915 RESID 46 (S): H 7.890 7.890 7.730 0.160 RESID 47 (S): N 114.100 114.100 118.712 -4.612 RESID 47 (S): HA 4.390 4.390 4.277 0.113 RESID 47 (S): CA 59.100 59.100 60.950 -1.849 RESID 47 (S): CB 64.800 64.800 63.655 1.145 RESID 47 (S): H 7.770 7.770 7.542 0.228 RESID 52 (R): HA 4.590 4.590 4.156 0.434 RESID 52 (R): C 178.500 178.500 178.096 0.404 RESID 52 (R): CA 60.000 60.000 58.562 1.438 RESID 53 (Q): N 117.700 117.700 119.218 -1.518 RESID 53 (Q): C 175.000 175.000 178.664 -3.664 RESID 53 (Q): CA 60.200 60.200 58.986 1.214 RESID 53 (Q): H 8.110 8.110 8.178 -0.068 RESID 54 (I): N 121.200 121.200 115.061 6.139 RESID 54 (I): HA 3.320 3.320 3.868 -0.548 RESID 54 (I): C 178.700 178.700 177.918 0.782 RESID 54 (I): CA 66.000 66.000 64.302 1.698 RESID 54 (I): CB 37.700 37.700 37.486 0.214 RESID 54 (I): H 7.820 7.820 8.032 -0.212 RESID 55 (R): N 118.900 118.900 119.953 -1.053 RESID 55 (R): HA 4.310 4.310 4.078 0.232 RESID 55 (R): C 178.600 178.600 178.066 0.534 RESID 55 (R): CA 59.900 59.900 58.791 1.109 RESID 55 (R): CB 31.500 31.500 29.867 1.633 RESID 55 (R): H 8.250 8.250 7.438 0.812 RESID 56 (Q): N 115.800 115.800 119.493 -3.693 RESID 56 (Q): C 178.100 178.100 177.086 1.014 RESID 56 (Q): CA 58.000 58.000 58.294 -0.294 RESID 56 (Q): CB 28.800 28.800 28.274 0.526 RESID 56 (Q): H 7.920 7.920 7.767 0.153 RESID 57 (A): N 121.600 121.600 121.038 0.562 RESID 57 (A): HA 4.180 4.180 4.092 0.088 RESID 57 (A): C 179.600 179.600 177.826 1.774 RESID 57 (A): CA 54.500 54.500 53.586 0.914 RESID 57 (A): CB 18.900 18.900 19.271 -0.371 RESID 57 (A): H 8.490 8.490 7.714 0.776 RESID 58 (C): N 114.000 114.000 117.347 -3.347 RESID 58 (C): HA 5.130 5.130 4.499 0.631 RESID 58 (C): C 175.000 175.000 174.238 0.762 RESID 58 (C): CA 52.700 52.700 59.224 -6.524 RESID 58 (C): CB 39.800 39.800 26.576 13.224 RESID 58 (C): H 8.370 8.370 7.829 0.541 RESID 59 (A): N 124.900 124.900 127.863 -2.963 RESID 59 (A): HA 4.270 4.270 4.374 -0.104 RESID 59 (A): C 179.200 179.200 178.912 0.288 RESID 59 (A): CA 56.500 56.500 53.942 2.558 RESID 59 (A): CB 18.800 18.800 19.761 -0.961 RESID 59 (A): H 7.200 7.200 8.595 -1.395 RESID 60 (Q): N 115.800 115.800 120.204 -4.404 RESID 60 (Q): HA 4.480 4.480 4.209 0.271 RESID 60 (Q): CA 61.200 61.200 61.170 0.030 RESID 60 (Q): CB 24.700 24.700 26.651 -1.951 RESID 60 (Q): H 9.040 9.040 8.761 0.279 RESID 61 (P): C 179.700 179.700 178.502 1.198 RESID 61 (P): CA 65.600 65.600 65.364 0.236 RESID 61 (P): CB 30.800 30.800 31.596 -0.796 RESID 62 (F): N 120.500 120.500 119.555 0.945 RESID 62 (F): HA 4.280 4.280 4.389 -0.109 RESID 62 (F): C 176.400 176.400 177.360 -0.960 RESID 62 (F): CA 62.400 62.400 61.314 1.086 RESID 62 (F): CB 38.600 38.600 39.494 -0.894 RESID 62 (F): H 8.500 8.500 7.993 0.507 RESID 63 (E): N 120.200 120.200 119.913 0.287 RESID 63 (E): HA 4.030 4.030 4.226 -0.196 RESID 63 (E): C 179.300 179.300 178.720 0.580 RESID 63 (E): CA 59.200 59.200 58.715 0.485 RESID 63 (E): CB 28.500 28.500 29.329 -0.829 RESID 63 (E): H 8.900 8.900 8.645 0.255 RESID 64 (A): N 120.600 120.600 122.952 -2.352 RESID 64 (A): HA 3.870 3.870 4.108 -0.238 RESID 64 (A): C 180.500 180.500 179.005 1.495 RESID 64 (A): CA 54.700 54.700 55.088 -0.388 RESID 64 (A): CB 18.100 18.100 18.419 -0.319 RESID 64 (A): H 8.150 8.150 7.449 0.701 RESID 65 (F): N 120.000 120.000 120.236 -0.236 RESID 65 (F): HA 4.320 4.320 4.153 0.167 RESID 65 (F): C 175.400 175.400 177.400 -2.000 RESID 65 (F): CA 59.800 59.800 60.592 -0.792 RESID 65 (F): CB 38.000 38.000 38.873 -0.873 RESID 65 (F): H 7.810 7.810 7.740 0.070 RESID 66 (E): N 119.400 119.400 118.361 1.039 RESID 66 (E): HA 4.170 4.170 3.536 0.634 RESID 66 (E): C 178.800 178.800 178.537 0.263 RESID 66 (E): CA 60.200 60.200 59.541 0.659 RESID 66 (E): CB 29.100 29.100 29.315 -0.215 RESID 66 (E): H 8.330 8.330 7.911 0.419 RESID 67 (E): N 118.600 118.600 118.932 -0.332 RESID 67 (E): HA 3.970 3.970 4.070 -0.100 RESID 67 (E): C 177.700 177.700 177.872 -0.172 RESID 67 (E): CA 58.800 58.800 59.020 -0.220 RESID 67 (E): CB 28.700 28.700 29.704 -1.004 RESID 67 (E): H 8.240 8.240 7.723 0.517 RESID 68 (C): N 119.100 119.100 119.067 0.033 RESID 68 (C): HA 4.080 4.080 4.163 -0.083 RESID 68 (C): C 177.900 177.900 177.031 0.869 RESID 68 (C): CA 60.600 60.600 63.112 -2.512 RESID 68 (C): CB 39.000 39.000 26.294 12.706 RESID 68 (C): H 7.580 7.580 7.718 -0.138 RESID 69 (L): N 122.000 122.000 118.920 3.080 RESID 69 (L): HA 3.700 3.700 4.171 -0.471 RESID 69 (L): C 179.300 179.300 178.913 0.387 RESID 69 (L): CA 57.600 57.600 57.254 0.346 RESID 69 (L): CB 41.000 41.000 41.268 -0.268 RESID 69 (L): H 8.090 8.090 7.511 0.579 RESID 70 (R): N 117.400 117.400 118.318 -0.918 RESID 70 (R): HA 4.010 4.010 3.931 0.079 RESID 70 (R): C 178.500 178.500 178.261 0.239 RESID 70 (R): CA 58.700 58.700 58.769 -0.069 RESID 70 (R): CB 30.100 30.100 29.663 0.437 RESID 70 (R): H 7.600 7.600 7.523 0.077 RESID 71 (Q): N 115.800 115.800 114.569 1.231 RESID 71 (Q): HA 4.290 4.290 4.387 -0.097 RESID 71 (Q): C 176.200 176.200 176.030 0.170 RESID 71 (Q): CA 56.400 56.400 56.742 -0.341 RESID 71 (Q): CB 29.200 29.200 30.843 -1.643 RESID 71 (Q): H 7.580 7.580 7.561 0.019 RESID 72 (N): N 118.600 118.600 117.292 1.308 RESID 72 (N): HA 4.990 4.990 5.005 -0.015 RESID 72 (N): C 174.800 174.800 174.869 -0.069 RESID 72 (N): CA 53.000 53.000 52.713 0.287 RESID 72 (N): CB 39.800 39.800 38.700 1.100 RESID 72 (N): H 7.750 7.750 8.245 -0.495 RESID 73 (E): N 120.200 120.200 122.524 -2.324 RESID 73 (E): HA 3.960 3.960 3.852 0.108 RESID 73 (E): C 176.800 176.800 176.892 -0.092 RESID 73 (E): CA 59.200 59.200 59.647 -0.447 RESID 73 (E): CB 29.100 29.100 29.781 -0.681 RESID 73 (E): H 7.950 7.950 8.048 -0.098 RESID 74 (A): N 119.200 119.200 118.648 0.552 RESID 74 (A): HA 4.360 4.360 4.465 -0.105 RESID 74 (A): C 175.400 175.400 176.950 -1.550 RESID 74 (A): CA 52.100 52.100 51.889 0.211 RESID 74 (A): CB 18.200 18.200 17.827 0.373 RESID 74 (A): H 8.320 8.320 8.061 0.259 RESID 75 (A): N 124.400 124.400 121.636 2.764 RESID 75 (A): HA 4.380 4.380 4.566 -0.186 RESID 75 (A): C 177.200 177.200 177.670 -0.470 RESID 75 (A): CA 51.400 51.400 51.730 -0.330 RESID 75 (A): CB 18.000 18.000 19.993 -1.993 RESID 75 (A): H 7.900 7.900 7.533 0.367 RESID 76 (V): N 118.400 118.400 121.065 -2.665 RESID 76 (V): HA 3.790 3.790 3.633 0.157 RESID 76 (V): CA 65.100 65.100 65.813 -0.713 RESID 76 (V): CB 31.300 31.300 31.505 -0.205 RESID 76 (V): H 8.100 8.100 8.285 -0.185 RESID 77 (G): C 175.900 175.900 174.984 0.916 RESID 77 (G): CA 46.400 46.400 46.842 -0.442 RESID 78 (N): N 119.300 119.300 118.130 1.170 RESID 78 (N): HA 4.600 4.600 5.001 -0.401 RESID 78 (N): C 176.700 176.700 173.598 3.102 RESID 78 (N): CA 54.500 54.500 53.027 1.473 RESID 78 (N): CB 37.300 37.300 39.781 -2.481 RESID 78 (N): H 8.200 8.200 7.839 0.361 RESID 79 (C): N 117.200 117.200 117.972 -0.772 RESID 79 (C): HA 5.400 5.400 4.747 0.653 RESID 79 (C): C 175.800 175.800 172.559 3.241 RESID 79 (C): CA 53.500 53.500 58.872 -5.372 RESID 79 (C): CB 39.300 39.300 30.046 9.254 RESID 79 (C): H 8.330 8.330 8.166 0.164 RESID 80 (A): N 125.000 125.000 129.025 -4.025 RESID 80 (A): HA 4.150 4.150 4.853 -0.703 RESID 80 (A): C 179.900 179.900 176.729 3.171 RESID 80 (A): CA 56.200 56.200 52.428 3.772 RESID 80 (A): CB 18.200 18.200 19.721 -1.520 RESID 80 (A): H 7.700 7.700 8.379 -0.679 RESID 81 (E): N 118.900 118.900 121.036 -2.136 RESID 81 (E): HA 3.950 3.950 4.148 -0.198 RESID 81 (E): CA 59.000 59.000 58.738 0.262 RESID 81 (E): CB 28.900 28.900 30.127 -1.227 RESID 81 (E): H 8.920 8.920 9.108 -0.188 RESID 82 (H): C 178.500 178.500 176.416 2.084 RESID 82 (H): CA 56.100 56.100 57.631 -1.531 RESID 83 (M): N 118.800 118.800 117.908 0.892 RESID 83 (M): C 177.200 177.200 178.021 -0.821 RESID 83 (M): CA 58.900 58.900 58.495 0.405 RESID 83 (M): CB 31.300 31.300 32.204 -0.904 RESID 83 (M): H 7.460 7.460 7.144 0.316 RESID 84 (R): N 119.500 119.500 118.367 1.133 RESID 84 (R): HA 3.910 3.910 4.009 -0.099 RESID 84 (R): C 178.600 178.600 178.679 -0.079 RESID 84 (R): CA 59.900 59.900 59.167 0.733 RESID 84 (R): CB 29.500 29.500 29.894 -0.394 RESID 84 (R): H 8.220 8.220 7.730 0.490 RESID 85 (R): N 117.900 117.900 119.782 -1.882 RESID 85 (R): HA 3.920 3.920 3.966 -0.046 RESID 85 (R): C 179.700 179.700 178.305 1.395 RESID 85 (R): CA 59.500 59.500 59.983 -0.483 RESID 85 (R): CB 30.000 30.000 29.905 0.095 RESID 85 (R): H 8.100 8.100 7.656 0.444 RESID 86 (F): N 119.700 119.700 120.306 -0.606 RESID 86 (F): HA 4.350 4.350 4.229 0.121 RESID 86 (F): C 175.600 175.600 177.043 -1.443 RESID 86 (F): CA 61.100 61.100 61.228 -0.128 RESID 86 (F): CB 37.800 37.800 39.104 -1.304 RESID 86 (F): H 7.930 7.930 7.535 0.395 RESID 87 (L): N 120.400 120.400 119.217 1.183 RESID 87 (L): HA 3.710 3.710 3.896 -0.186 RESID 87 (L): C 179.200 179.200 178.904 0.296 RESID 87 (L): CA 57.700 57.700 57.695 0.005 RESID 87 (L): CB 40.300 40.300 41.930 -1.630 RESID 87 (L): H 8.640 8.640 7.597 1.043 RESID 88 (Q): N 118.200 118.200 119.050 -0.850 RESID 88 (Q): HA 4.040 4.040 4.042 -0.002 RESID 88 (Q): C 178.000 178.000 178.388 -0.388 RESID 88 (Q): CA 58.700 58.700 58.668 0.032 RESID 88 (Q): CB 28.000 28.000 28.662 -0.662 RESID 88 (Q): H 8.380 8.380 8.117 0.263 RESID 89 (C): N 119.000 119.000 117.680 1.320 RESID 89 (C): HA 4.050 4.050 4.313 -0.263 RESID 89 (C): C 176.600 176.600 177.286 -0.686 RESID 89 (C): CA 60.100 60.100 61.581 -1.481 RESID 89 (C): CB 39.500 39.500 25.931 13.569 RESID 89 (C): H 7.390 7.390 8.099 -0.709 RESID 90 (A): N 122.900 122.900 121.628 1.272 RESID 90 (A): HA 3.910 3.910 3.954 -0.044 RESID 90 (A): C 179.200 179.200 178.418 0.782 RESID 90 (A): CA 54.700 54.700 54.347 0.353 RESID 90 (A): CB 17.800 17.800 18.183 -0.383 RESID 90 (A): H 8.410 8.410 8.210 0.200 RESID 91 (E): N 115.800 115.800 118.458 -2.658 RESID 91 (E): HA 4.150 4.150 4.064 0.086 RESID 91 (E): C 177.400 177.400 178.363 -0.963 RESID 91 (E): CA 57.900 57.900 57.807 0.093 RESID 91 (E): CB 29.400 29.400 29.627 -0.227 RESID 91 (E): H 7.880 7.880 7.520 0.360 RESID 92 (Q): N 115.500 115.500 118.524 -3.024 RESID 92 (Q): HA 4.290 4.290 4.168 0.122 RESID 92 (Q): C 176.600 176.600 176.214 0.386 RESID 92 (Q): CA 56.300 56.300 57.844 -1.544 RESID 92 (Q): CB 28.900 28.900 29.630 -0.730 RESID 92 (Q): H 7.450 7.450 7.888 -0.438 N HA C CA CB H RESID 13 (G): 0.782 ----- 1.095 3.017 ----- -0.601 RESID 14 (R): 2.623 -0.081 1.872 0.440 0.103 0.080 RESID 15 (E): 2.230 0.022 -0.762 2.155 0.256 1.164 RESID 16 (L): -1.281 ----- ----- 2.494 ----- 0.566 RESID 17 (E): ----- -0.372 -2.057 -0.473 -0.709 ----- RESID 18 (Q): 0.100 -0.165 -1.358 0.907 -0.201 0.774 RESID 19 (Y): -0.816 -0.215 -1.541 1.074 0.611 -0.962 RESID 20 (G): -1.424 ----- 0.625 0.334 ----- 0.741 RESID 21 (Q): -0.941 -0.157 -0.352 -0.181 -1.095 0.441 RESID 22 (C): 3.445 -0.258 -2.483 -2.327 13.218 -0.943 RESID 23 (V): 1.157 -0.335 0.148 1.914 -1.753 0.441 RESID 24 (A): -4.280 -0.007 -0.364 -0.502 -0.708 -0.110 RESID 25 (A): -5.074 0.168 0.316 -1.289 -0.490 -0.798 RESID 26 (K): 5.869 ----- ----- 5.509 -0.918 0.161 RESID 27 (P): ----- -0.093 -0.595 0.386 -0.430 ----- RESID 28 (E): -3.281 0.069 -2.940 -1.231 0.689 0.110 RESID 29 (S): -3.807 0.259 0.635 -1.622 1.267 -0.806 RESID 30 (W): 4.289 ----- 0.114 0.388 0.920 0.467 RESID 31 (Q): 4.463 1.437 -0.687 2.178 -1.883 1.123 RESID 32 (R): -0.607 0.102 1.016 -0.033 1.311 0.212 RESID 33 (D): -1.239 -0.480 1.278 0.835 -1.072 0.871 RESID 34 (C): -3.906 0.470 0.931 -3.327 12.918 0.746 RESID 35 (H): -0.078 0.028 1.145 1.776 -0.346 -1.042 RESID 36 (Y): -0.948 0.021 0.626 -1.200 -1.961 0.011 RESID 37 (L): 3.111 -0.054 0.369 -0.595 1.112 -1.081 RESID 38 (K): 6.074 ----- 0.348 0.027 -0.927 0.473 RESID 39 (M): -0.005 -0.273 0.833 -0.553 -2.670 0.475 RESID 40 (S): -0.690 -0.052 0.977 -0.317 -0.709 -0.041 RESID 41 (I): 3.938 -0.380 0.421 1.287 0.298 -0.889 RESID 42 (A): 0.963 0.231 0.803 -0.027 -0.861 -0.427 RESID 43 (Q): 0.619 -0.071 -0.334 -0.012 -0.947 0.511 RESID 44 (C): 0.302 -0.105 -0.698 -2.862 13.471 -0.287 RESID 45 (T): 0.096 ----- 0.535 1.167 0.136 0.925 RESID 46 (S): -3.422 -0.325 0.623 1.666 0.915 0.160 RESID 47 (S): -4.612 0.113 ----- -1.849 1.145 0.228 RESID 52 (R): ----- 0.434 0.404 1.438 ----- ----- RESID 53 (Q): -1.518 ----- -3.664 1.214 ----- -0.068 RESID 54 (I): 6.139 -0.548 0.782 1.698 0.214 -0.212 RESID 55 (R): -1.053 0.232 0.534 1.109 1.633 0.812 RESID 56 (Q): -3.693 ----- 1.014 -0.294 0.526 0.153 RESID 57 (A): 0.562 0.088 1.774 0.914 -0.371 0.776 RESID 58 (C): -3.347 0.631 0.762 -6.524 13.224 0.541 RESID 59 (A): -2.963 -0.104 0.288 2.558 -0.961 -1.395 RESID 60 (Q): -4.404 0.271 ----- 0.030 -1.951 0.279 RESID 61 (P): ----- ----- 1.198 0.236 -0.796 ----- RESID 62 (F): 0.945 -0.109 -0.960 1.086 -0.894 0.507 RESID 63 (E): 0.287 -0.196 0.580 0.485 -0.829 0.255 RESID 64 (A): -2.352 -0.238 1.495 -0.388 -0.319 0.701 RESID 65 (F): -0.236 0.167 -2.000 -0.792 -0.873 0.070 RESID 66 (E): 1.039 0.634 0.263 0.659 -0.215 0.419 RESID 67 (E): -0.332 -0.100 -0.172 -0.220 -1.004 0.517 RESID 68 (C): 0.033 -0.083 0.869 -2.512 12.706 -0.138 RESID 69 (L): 3.080 -0.471 0.387 0.346 -0.268 0.579 RESID 70 (R): -0.918 0.079 0.239 -0.069 0.437 0.077 RESID 71 (Q): 1.231 -0.097 0.170 -0.341 -1.643 0.019 RESID 72 (N): 1.308 -0.015 -0.069 0.287 1.100 -0.495 RESID 73 (E): -2.324 0.108 -0.092 -0.447 -0.681 -0.098 RESID 74 (A): 0.552 -0.105 -1.550 0.211 0.373 0.259 RESID 75 (A): 2.764 -0.186 -0.470 -0.330 -1.993 0.367 RESID 76 (V): -2.665 0.157 ----- -0.713 -0.205 -0.185 RESID 77 (G): ----- ----- 0.916 -0.442 ----- ----- RESID 78 (N): 1.170 -0.401 3.102 1.473 -2.481 0.361 RESID 79 (C): -0.772 0.653 3.241 -5.372 9.254 0.164 RESID 80 (A): -4.025 -0.703 3.171 3.772 -1.520 -0.679 RESID 81 (E): -2.136 -0.198 ----- 0.262 -1.227 -0.188 RESID 82 (H): ----- ----- 2.084 -1.531 ----- ----- RESID 83 (M): 0.892 ----- -0.821 0.405 -0.904 0.316 RESID 84 (R): 1.133 -0.099 -0.079 0.733 -0.394 0.490 RESID 85 (R): -1.882 -0.046 1.395 -0.483 0.095 0.444 RESID 86 (F): -0.606 0.121 -1.443 -0.128 -1.304 0.395 RESID 87 (L): 1.183 -0.186 0.296 0.005 -1.630 1.043 RESID 88 (Q): -0.850 -0.002 -0.388 0.032 -0.662 0.263 RESID 89 (C): 1.320 -0.263 -0.686 -1.481 13.569 -0.709 RESID 90 (A): 1.272 -0.044 0.782 0.353 -0.383 0.200 RESID 91 (E): -2.658 0.086 -0.963 0.093 -0.227 0.360 RESID 92 (Q): -3.024 0.122 0.386 -1.544 -0.730 -0.438 DATA CS_STAT_INFO N RMS: 2.596 ppm Count: 71 Average Difference: 0.214 +/- 2.606 ppm DATA CS_STAT_INFO HA RMS: 0.323 ppm Count: 65 Average Difference: 0.021 +/- 0.325 ppm DATA CS_STAT_INFO C RMS: 1.268 ppm Count: 71 Average Difference: -0.187 +/- 1.264 ppm DATA CS_STAT_INFO CA RMS: 1.800 ppm Count: 77 Average Difference: -0.006 +/- 1.811 ppm DATA CS_STAT_INFO CB RMS: 4.226 ppm Count: 70 Average Difference: -0.949 +/- 4.148 ppm DATA CS_STAT_INFO HN RMS: 0.580 ppm Count: 71 Average Difference: -0.112 +/- 0.573 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 12 (C): N 117.500 117.500 120.246 -2.746 RESID 12 (C): C 175.500 175.500 175.678 -0.178 RESID 12 (C): CA 53.700 53.700 58.307 -4.607 RESID 12 (C): CB 36.700 36.700 29.991 6.709 RESID 12 (C): H 8.280 8.280 8.460 -0.180 RESID 13 (G): N 108.700 108.700 109.254 -0.554 RESID 13 (G): C 176.600 176.600 174.993 1.607 RESID 13 (G): CA 47.900 47.900 45.147 2.753 RESID 13 (G): H 8.080 8.080 8.821 -0.741 RESID 14 (R): N 123.300 123.300 118.745 4.555 RESID 14 (R): HA 3.960 3.960 4.546 -0.586 RESID 14 (R): C 179.300 179.300 177.063 2.237 RESID 14 (R): CA 59.200 59.200 55.190 4.010 RESID 14 (R): CB 29.100 29.100 28.418 0.682 RESID 14 (R): H 8.630 8.630 8.105 0.525 RESID 15 (E): N 121.900 121.900 121.473 0.427 RESID 15 (E): HA 4.170 4.170 4.317 -0.147 RESID 15 (E): C 177.900 177.900 177.546 0.354 RESID 15 (E): CA 61.100 61.100 58.985 2.115 RESID 15 (E): CB 28.200 28.200 29.451 -1.251 RESID 15 (E): H 9.670 9.670 7.739 1.931 RESID 16 (L): N 119.400 119.400 120.816 -1.416 RESID 16 (L): CA 59.900 59.900 57.593 2.307 RESID 16 (L): H 8.090 8.090 8.435 -0.345 RESID 17 (E): HA 3.680 3.680 3.994 -0.314 RESID 17 (E): C 177.200 177.200 179.204 -2.004 RESID 17 (E): CA 59.300 59.300 59.477 -0.177 RESID 17 (E): CB 29.000 29.000 29.564 -0.564 RESID 18 (Q): N 118.500 118.500 118.939 -0.439 RESID 18 (Q): HA 4.040 4.040 4.215 -0.175 RESID 18 (Q): C 177.200 177.200 178.536 -1.336 RESID 18 (Q): CA 59.000 59.000 58.482 0.518 RESID 18 (Q): CB 28.700 28.700 28.992 -0.292 RESID 18 (Q): H 8.560 8.560 7.657 0.903 RESID 19 (Y): N 120.700 120.700 120.536 0.164 RESID 19 (Y): HA 4.280 4.280 4.300 -0.020 RESID 19 (Y): C 176.600 176.600 177.874 -1.274 RESID 19 (Y): CA 62.100 62.100 60.295 1.805 RESID 19 (Y): CB 38.900 38.900 38.000 0.900 RESID 19 (Y): H 8.120 8.120 9.091 -0.971 RESID 20 (G): N 105.600 105.600 106.610 -1.010 RESID 20 (G): C 176.700 176.700 175.897 0.803 RESID 20 (G): CA 47.100 47.100 46.874 0.226 RESID 20 (G): H 8.390 8.390 7.780 0.610 RESID 21 (Q): N 120.300 120.300 119.952 0.348 RESID 21 (Q): HA 4.050 4.050 4.152 -0.102 RESID 21 (Q): C 178.000 178.000 178.329 -0.329 RESID 21 (Q): CA 58.600 58.600 58.513 0.087 RESID 21 (Q): CB 27.600 27.600 28.888 -1.288 RESID 21 (Q): H 8.130 8.130 7.726 0.404 RESID 22 (C): N 121.500 121.500 118.757 2.743 RESID 22 (C): HA 4.280 4.280 4.405 -0.125 RESID 22 (C): C 175.400 175.400 177.187 -1.787 RESID 22 (C): CA 60.600 60.600 62.730 -2.130 RESID 22 (C): CB 39.900 39.900 27.290 12.610 RESID 22 (C): H 7.610 7.610 8.094 -0.484 RESID 23 (V): N 119.900 119.900 120.064 -0.164 RESID 23 (V): HA 3.790 3.790 4.163 -0.373 RESID 23 (V): C 177.100 177.100 176.861 0.239 RESID 23 (V): CA 65.900 65.900 64.933 0.967 RESID 23 (V): CB 29.300 29.300 32.057 -2.757 RESID 23 (V): H 8.040 8.040 8.163 -0.123 RESID 24 (A): N 117.400 117.400 120.622 -3.222 RESID 24 (A): HA 4.100 4.100 4.087 0.013 RESID 24 (A): C 178.600 178.600 177.602 0.998 RESID 24 (A): CA 54.100 54.100 53.970 0.130 RESID 24 (A): CB 17.900 17.900 18.732 -0.832 RESID 24 (A): H 7.430 7.430 7.652 -0.222 RESID 25 (A): N 116.100 116.100 120.144 -4.044 RESID 25 (A): HA 4.330 4.330 4.385 -0.055 RESID 25 (A): C 178.100 178.100 177.417 0.683 RESID 25 (A): CA 52.600 52.600 52.995 -0.395 RESID 25 (A): CB 19.100 19.100 20.666 -1.566 RESID 25 (A): H 7.120 7.120 7.522 -0.402 RESID 26 (K): N 119.200 119.200 115.726 3.474 RESID 26 (K): CA 58.700 58.700 53.726 4.974 RESID 26 (K): CB 32.100 32.100 34.929 -2.829 RESID 26 (K): H 7.560 7.560 7.768 -0.208 RESID 27 (P): HA 4.210 4.210 4.323 -0.113 RESID 27 (P): C 177.000 177.000 178.188 -1.188 RESID 27 (P): CA 65.900 65.900 65.502 0.398 RESID 27 (P): CB 31.600 31.600 31.974 -0.374 RESID 28 (E): N 114.600 114.600 118.147 -3.547 RESID 28 (E): HA 4.450 4.450 4.339 0.111 RESID 28 (E): C 176.100 176.100 178.139 -2.039 RESID 28 (E): CA 57.200 57.200 58.081 -0.881 RESID 28 (E): CB 29.600 29.600 28.386 1.214 RESID 28 (E): H 8.770 8.770 8.917 -0.147 RESID 29 (S): N 111.000 111.000 116.144 -5.144 RESID 29 (S): HA 4.510 4.510 4.319 0.191 RESID 29 (S): C 176.600 176.600 176.097 0.503 RESID 29 (S): CA 58.500 58.500 60.316 -1.816 RESID 29 (S): CB 63.800 63.800 62.608 1.192 RESID 29 (S): H 7.750 7.750 8.356 -0.606 RESID 30 (W): N 125.000 125.000 124.391 0.609 RESID 30 (W): C 177.200 177.200 177.869 -0.669 RESID 30 (W): CA 60.000 60.000 60.508 -0.508 RESID 30 (W): CB 29.500 29.500 28.855 0.645 RESID 30 (W): H 7.820 7.820 7.833 -0.013 RESID 31 (Q): N 123.600 123.600 117.309 6.291 RESID 31 (Q): HA 4.450 4.450 4.061 0.389 RESID 31 (Q): C 176.800 176.800 178.366 -1.566 RESID 31 (Q): CA 59.900 59.900 57.972 1.928 RESID 31 (Q): CB 26.500 26.500 28.846 -2.346 RESID 31 (Q): H 8.240 8.240 7.620 0.620 RESID 32 (R): N 115.900 115.900 119.034 -3.134 RESID 32 (R): HA 4.280 4.280 4.110 0.170 RESID 32 (R): C 178.900 178.900 178.414 0.486 RESID 32 (R): CA 57.400 57.400 59.305 -1.905 RESID 32 (R): CB 31.300 31.300 30.182 1.118 RESID 32 (R): H 7.450 7.450 7.655 -0.205 RESID 33 (D): N 117.700 117.700 119.348 -1.648 RESID 33 (D): HA 4.140 4.140 4.665 -0.525 RESID 33 (D): C 177.600 177.600 177.358 0.242 RESID 33 (D): CA 57.200 57.200 56.671 0.529 RESID 33 (D): CB 40.900 40.900 41.910 -1.010 RESID 33 (D): H 8.760 8.760 8.306 0.454 RESID 34 (C): N 113.300 113.300 118.975 -5.675 RESID 34 (C): HA 5.400 5.400 4.793 0.607 RESID 34 (C): C 175.800 175.800 174.607 1.193 RESID 34 (C): CA 53.100 53.100 58.380 -5.280 RESID 34 (C): CB 39.500 39.500 25.352 14.148 RESID 34 (C): H 8.260 8.260 7.776 0.484 RESID 35 (H): N 124.200 124.200 124.726 -0.526 RESID 35 (H): HA 4.350 4.350 4.517 -0.167 RESID 35 (H): C 177.400 177.400 176.485 0.915 RESID 35 (H): CA 61.000 61.000 59.690 1.310 RESID 35 (H): CB 30.600 30.600 31.011 -0.411 RESID 35 (H): H 7.520 7.520 8.029 -0.509 RESID 36 (Y): N 117.100 117.100 119.068 -1.968 RESID 36 (Y): HA 4.300 4.300 4.265 0.035 RESID 36 (Y): C 177.700 177.700 177.860 -0.160 RESID 36 (Y): CA 60.600 60.600 61.838 -1.238 RESID 36 (Y): CB 36.200 36.200 38.032 -1.832 RESID 36 (Y): H 8.930 8.930 8.742 0.188 RESID 37 (L): N 122.000 122.000 118.541 3.459 RESID 37 (L): HA 4.170 4.170 3.993 0.177 RESID 37 (L): C 179.400 179.400 178.771 0.629 RESID 37 (L): CA 56.500 56.500 57.979 -1.479 RESID 37 (L): CB 42.400 42.400 41.148 1.252 RESID 37 (L): H 6.940 6.940 8.518 -1.578 RESID 38 (K): N 125.300 125.300 118.742 6.558 RESID 38 (K): C 179.600 179.600 179.197 0.403 RESID 38 (K): CA 59.600 59.600 59.190 0.410 RESID 38 (K): CB 31.000 31.000 31.701 -0.701 RESID 38 (K): H 7.880 7.880 7.366 0.514 RESID 39 (M): N 117.600 117.600 117.682 -0.082 RESID 39 (M): HA 4.120 4.120 4.293 -0.173 RESID 39 (M): C 178.900 178.900 178.078 0.822 RESID 39 (M): CA 57.200 57.200 57.222 -0.022 RESID 39 (M): CB 30.000 30.000 32.421 -2.421 RESID 39 (M): H 8.090 8.090 7.691 0.399 RESID 40 (S): N 115.900 115.900 116.493 -0.593 RESID 40 (S): HA 4.290 4.290 4.360 -0.070 RESID 40 (S): C 177.400 177.400 176.421 0.979 RESID 40 (S): CA 61.700 61.700 62.203 -0.503 RESID 40 (S): CB 62.500 62.500 63.510 -1.010 RESID 40 (S): H 7.600 7.600 7.924 -0.324 RESID 41 (I): N 121.900 121.900 118.886 3.014 RESID 41 (I): HA 3.540 3.540 3.777 -0.237 RESID 41 (I): C 177.500 177.500 177.363 0.137 RESID 41 (I): CA 66.100 66.100 64.466 1.634 RESID 41 (I): CB 37.900 37.900 37.392 0.509 RESID 41 (I): H 7.540 7.540 8.455 -0.915 RESID 42 (A): N 122.600 122.600 122.375 0.225 RESID 42 (A): HA 4.180 4.180 3.999 0.181 RESID 42 (A): C 180.200 180.200 179.497 0.703 RESID 42 (A): CA 54.800 54.800 55.068 -0.268 RESID 42 (A): CB 17.300 17.300 18.468 -1.168 RESID 42 (A): H 7.420 7.420 7.874 -0.454 RESID 43 (Q): N 118.400 118.400 116.617 1.783 RESID 43 (Q): HA 3.970 3.970 4.112 -0.142 RESID 43 (Q): C 178.500 178.500 177.894 0.606 RESID 43 (Q): CA 58.700 58.700 58.656 0.044 RESID 43 (Q): CB 27.800 27.800 28.189 -0.389 RESID 43 (Q): H 8.290 8.290 7.895 0.395 RESID 44 (C): N 119.500 119.500 119.539 -0.039 RESID 44 (C): HA 4.090 4.090 4.161 -0.071 RESID 44 (C): C 176.500 176.500 177.155 -0.655 RESID 44 (C): CA 60.300 60.300 62.710 -2.410 RESID 44 (C): CB 39.900 39.900 26.331 13.569 RESID 44 (C): H 7.590 7.590 7.641 -0.051 RESID 45 (T): N 113.000 113.000 113.396 -0.396 RESID 45 (T): C 175.900 175.900 176.068 -0.168 RESID 45 (T): CA 65.400 65.400 65.275 0.125 RESID 45 (T): CB 68.800 68.800 68.679 0.121 RESID 45 (T): H 8.810 8.810 7.732 1.078 RESID 46 (S): N 113.200 113.200 117.030 -3.830 RESID 46 (S): HA 4.380 4.380 4.253 0.127 RESID 46 (S): C 175.600 175.600 176.508 -0.908 RESID 46 (S): CA 60.000 60.000 60.794 -0.794 RESID 46 (S): CB 63.900 63.900 63.556 0.344 RESID 46 (S): H 7.890 7.890 7.992 -0.102 RESID 47 (S): N 114.100 114.100 116.931 -2.831 RESID 47 (S): HA 4.390 4.390 4.292 0.098 RESID 47 (S): CA 59.100 59.100 60.276 -1.176 RESID 47 (S): CB 64.800 64.800 63.766 1.034 RESID 47 (S): H 7.770 7.770 7.799 -0.029 RESID 52 (R): HA 4.590 4.590 4.108 0.482 RESID 52 (R): C 178.500 178.500 178.205 0.295 RESID 52 (R): CA 60.000 60.000 58.843 1.157 RESID 53 (Q): N 117.700 117.700 119.335 -1.635 RESID 53 (Q): C 175.000 175.000 178.498 -3.498 RESID 53 (Q): CA 60.200 60.200 58.852 1.348 RESID 53 (Q): H 8.110 8.110 7.483 0.627 RESID 54 (I): N 121.200 121.200 116.384 4.816 RESID 54 (I): HA 3.320 3.320 3.944 -0.624 RESID 54 (I): C 178.700 178.700 177.211 1.489 RESID 54 (I): CA 66.000 66.000 63.739 2.261 RESID 54 (I): CB 37.700 37.700 37.585 0.115 RESID 54 (I): H 7.820 7.820 7.673 0.147 RESID 55 (R): N 118.900 118.900 121.530 -2.630 RESID 55 (R): HA 4.310 4.310 4.149 0.161 RESID 55 (R): C 178.600 178.600 177.838 0.762 RESID 55 (R): CA 59.900 59.900 58.572 1.328 RESID 55 (R): CB 31.500 31.500 29.487 2.013 RESID 55 (R): H 8.250 8.250 8.000 0.250 RESID 56 (Q): N 115.800 115.800 117.226 -1.426 RESID 56 (Q): C 178.100 178.100 177.124 0.976 RESID 56 (Q): CA 58.000 58.000 58.395 -0.395 RESID 56 (Q): CB 28.800 28.800 28.963 -0.163 RESID 56 (Q): H 7.920 7.920 7.755 0.165 RESID 57 (A): N 121.600 121.600 120.598 1.002 RESID 57 (A): HA 4.180 4.180 4.419 -0.239 RESID 57 (A): C 179.600 179.600 177.328 2.272 RESID 57 (A): CA 54.500 54.500 52.522 1.978 RESID 57 (A): CB 18.900 18.900 20.608 -1.708 RESID 57 (A): H 8.490 8.490 7.635 0.855 RESID 58 (C): N 114.000 114.000 119.304 -5.304 RESID 58 (C): HA 5.130 5.130 4.260 0.870 RESID 58 (C): C 175.000 175.000 174.711 0.289 RESID 58 (C): CA 52.700 52.700 61.427 -8.727 RESID 58 (C): CB 39.800 39.800 24.745 15.055 RESID 58 (C): H 8.370 8.370 8.090 0.280 RESID 59 (A): N 124.900 124.900 128.101 -3.201 RESID 59 (A): HA 4.270 4.270 4.530 -0.260 RESID 59 (A): C 179.200 179.200 178.668 0.532 RESID 59 (A): CA 56.500 56.500 53.787 2.713 RESID 59 (A): CB 18.800 18.800 19.352 -0.552 RESID 59 (A): H 7.200 7.200 8.228 -1.028 RESID 60 (Q): N 115.800 115.800 119.910 -4.110 RESID 60 (Q): HA 4.480 4.480 4.247 0.233 RESID 60 (Q): CA 61.200 61.200 60.141 1.060 RESID 60 (Q): CB 24.700 24.700 26.520 -1.820 RESID 60 (Q): H 9.040 9.040 8.316 0.724 RESID 61 (P): C 179.700 179.700 178.081 1.619 RESID 61 (P): CA 65.600 65.600 65.006 0.594 RESID 61 (P): CB 30.800 30.800 30.979 -0.179 RESID 62 (F): N 120.500 120.500 119.957 0.543 RESID 62 (F): HA 4.280 4.280 4.358 -0.078 RESID 62 (F): C 176.400 176.400 176.650 -0.250 RESID 62 (F): CA 62.400 62.400 59.433 2.967 RESID 62 (F): CB 38.600 38.600 39.011 -0.412 RESID 62 (F): H 8.500 8.500 7.964 0.536 RESID 63 (E): N 120.200 120.200 120.189 0.011 RESID 63 (E): HA 4.030 4.030 3.666 0.364 RESID 63 (E): C 179.300 179.300 178.581 0.719 RESID 63 (E): CA 59.200 59.200 58.888 0.312 RESID 63 (E): CB 28.500 28.500 29.720 -1.220 RESID 63 (E): H 8.900 8.900 8.157 0.743 RESID 64 (A): N 120.600 120.600 122.130 -1.530 RESID 64 (A): HA 3.870 3.870 4.035 -0.165 RESID 64 (A): C 180.500 180.500 179.481 1.019 RESID 64 (A): CA 54.700 54.700 55.150 -0.450 RESID 64 (A): CB 18.100 18.100 18.180 -0.080 RESID 64 (A): H 8.150 8.150 7.516 0.634 RESID 65 (F): N 120.000 120.000 119.561 0.439 RESID 65 (F): HA 4.320 4.320 4.197 0.123 RESID 65 (F): C 175.400 175.400 177.214 -1.814 RESID 65 (F): CA 59.800 59.800 59.777 0.023 RESID 65 (F): CB 38.000 38.000 38.732 -0.732 RESID 65 (F): H 7.810 7.810 7.759 0.051 RESID 66 (E): N 119.400 119.400 117.721 1.679 RESID 66 (E): HA 4.170 4.170 3.428 0.742 RESID 66 (E): C 178.800 178.800 178.924 -0.124 RESID 66 (E): CA 60.200 60.200 59.279 0.921 RESID 66 (E): CB 29.100 29.100 28.979 0.121 RESID 66 (E): H 8.330 8.330 7.641 0.689 RESID 67 (E): N 118.600 118.600 119.003 -0.403 RESID 67 (E): HA 3.970 3.970 4.101 -0.131 RESID 67 (E): C 177.700 177.700 178.324 -0.624 RESID 67 (E): CA 58.800 58.800 58.797 0.003 RESID 67 (E): CB 28.700 28.700 29.554 -0.854 RESID 67 (E): H 8.240 8.240 7.464 0.776 RESID 68 (C): N 119.100 119.100 119.569 -0.469 RESID 68 (C): HA 4.080 4.080 4.203 -0.123 RESID 68 (C): C 177.900 177.900 177.313 0.587 RESID 68 (C): CA 60.600 60.600 63.356 -2.756 RESID 68 (C): CB 39.000 39.000 26.842 12.158 RESID 68 (C): H 7.580 7.580 7.749 -0.169 RESID 69 (L): N 122.000 122.000 117.911 4.089 RESID 69 (L): HA 3.700 3.700 4.137 -0.437 RESID 69 (L): C 179.300 179.300 179.251 0.049 RESID 69 (L): CA 57.600 57.600 56.905 0.695 RESID 69 (L): CB 41.000 41.000 41.004 -0.004 RESID 69 (L): H 8.090 8.090 7.538 0.552 RESID 70 (R): N 117.400 117.400 118.266 -0.866 RESID 70 (R): HA 4.010 4.010 3.957 0.053 RESID 70 (R): C 178.500 178.500 178.085 0.415 RESID 70 (R): CA 58.700 58.700 58.806 -0.106 RESID 70 (R): CB 30.100 30.100 29.648 0.453 RESID 70 (R): H 7.600 7.600 7.605 -0.005 RESID 71 (Q): N 115.800 115.800 113.986 1.814 RESID 71 (Q): HA 4.290 4.290 4.417 -0.127 RESID 71 (Q): C 176.200 176.200 176.034 0.166 RESID 71 (Q): CA 56.400 56.400 56.513 -0.113 RESID 71 (Q): CB 29.200 29.200 30.879 -1.679 RESID 71 (Q): H 7.580 7.580 7.542 0.038 RESID 72 (N): N 118.600 118.600 118.019 0.581 RESID 72 (N): HA 4.990 4.990 5.047 -0.057 RESID 72 (N): C 174.800 174.800 175.445 -0.645 RESID 72 (N): CA 53.000 53.000 52.517 0.483 RESID 72 (N): CB 39.800 39.800 39.276 0.524 RESID 72 (N): H 7.750 7.750 8.166 -0.416 RESID 73 (E): N 120.200 120.200 122.288 -2.088 RESID 73 (E): HA 3.960 3.960 3.907 0.053 RESID 73 (E): C 176.800 176.800 176.791 0.009 RESID 73 (E): CA 59.200 59.200 59.401 -0.201 RESID 73 (E): CB 29.100 29.100 29.270 -0.170 RESID 73 (E): H 7.950 7.950 8.002 -0.052 RESID 74 (A): N 119.200 119.200 120.795 -1.595 RESID 74 (A): HA 4.360 4.360 4.493 -0.133 RESID 74 (A): C 175.400 175.400 176.896 -1.496 RESID 74 (A): CA 52.100 52.100 51.649 0.451 RESID 74 (A): CB 18.200 18.200 17.911 0.289 RESID 74 (A): H 8.320 8.320 8.039 0.281 RESID 75 (A): N 124.400 124.400 122.571 1.829 RESID 75 (A): HA 4.380 4.380 4.691 -0.311 RESID 75 (A): C 177.200 177.200 178.371 -1.171 RESID 75 (A): CA 51.400 51.400 51.833 -0.433 RESID 75 (A): CB 18.000 18.000 19.639 -1.639 RESID 75 (A): H 7.900 7.900 7.518 0.382 RESID 76 (V): N 118.400 118.400 119.481 -1.081 RESID 76 (V): HA 3.790 3.790 4.126 -0.336 RESID 76 (V): CA 65.100 65.100 64.234 0.866 RESID 76 (V): CB 31.300 31.300 30.574 0.726 RESID 76 (V): H 8.100 8.100 8.358 -0.258 RESID 77 (G): C 175.900 175.900 175.599 0.301 RESID 77 (G): CA 46.400 46.400 46.180 0.220 RESID 78 (N): N 119.300 119.300 119.101 0.199 RESID 78 (N): HA 4.600 4.600 4.771 -0.171 RESID 78 (N): C 176.700 176.700 175.122 1.578 RESID 78 (N): CA 54.500 54.500 54.495 0.005 RESID 78 (N): CB 37.300 37.300 40.172 -2.872 RESID 78 (N): H 8.200 8.200 8.004 0.196 RESID 79 (C): N 117.200 117.200 115.418 1.782 RESID 79 (C): HA 5.400 5.400 4.798 0.602 RESID 79 (C): C 175.800 175.800 172.793 3.007 RESID 79 (C): CA 53.500 53.500 56.699 -3.199 RESID 79 (C): CB 39.300 39.300 30.141 9.159 RESID 79 (C): H 8.330 8.330 7.729 0.601 RESID 80 (A): N 125.000 125.000 126.595 -1.595 RESID 80 (A): HA 4.150 4.150 4.841 -0.691 RESID 80 (A): C 179.900 179.900 177.303 2.597 RESID 80 (A): CA 56.200 56.200 51.877 4.323 RESID 80 (A): CB 18.200 18.200 19.584 -1.384 RESID 80 (A): H 7.700 7.700 8.451 -0.751 RESID 81 (E): N 118.900 118.900 122.332 -3.432 RESID 81 (E): HA 3.950 3.950 3.969 -0.019 RESID 81 (E): CA 59.000 59.000 58.674 0.326 RESID 81 (E): CB 28.900 28.900 29.630 -0.730 RESID 81 (E): H 8.920 8.920 8.840 0.080 RESID 82 (H): C 178.500 178.500 175.860 2.640 RESID 82 (H): CA 56.100 56.100 58.211 -2.111 RESID 83 (M): N 118.800 118.800 115.506 3.294 RESID 83 (M): C 177.200 177.200 177.910 -0.710 RESID 83 (M): CA 58.900 58.900 57.891 1.009 RESID 83 (M): CB 31.300 31.300 32.204 -0.904 RESID 83 (M): H 7.460 7.460 6.708 0.752 RESID 84 (R): N 119.500 119.500 120.531 -1.031 RESID 84 (R): HA 3.910 3.910 3.993 -0.083 RESID 84 (R): C 178.600 178.600 178.506 0.094 RESID 84 (R): CA 59.900 59.900 58.939 0.961 RESID 84 (R): CB 29.500 29.500 29.789 -0.289 RESID 84 (R): H 8.220 8.220 7.197 1.023 RESID 85 (R): N 117.900 117.900 119.423 -1.523 RESID 85 (R): HA 3.920 3.920 3.919 0.001 RESID 85 (R): C 179.700 179.700 178.433 1.267 RESID 85 (R): CA 59.500 59.500 59.841 -0.341 RESID 85 (R): CB 30.000 30.000 29.705 0.295 RESID 85 (R): H 8.100 8.100 8.194 -0.094 RESID 86 (F): N 119.700 119.700 116.819 2.881 RESID 86 (F): HA 4.350 4.350 4.321 0.029 RESID 86 (F): C 175.600 175.600 177.944 -2.344 RESID 86 (F): CA 61.100 61.100 60.131 0.969 RESID 86 (F): CB 37.800 37.800 38.089 -0.289 RESID 86 (F): H 7.930 7.930 7.025 0.905 RESID 87 (L): N 120.400 120.400 121.022 -0.622 RESID 87 (L): HA 3.710 3.710 4.016 -0.306 RESID 87 (L): C 179.200 179.200 178.797 0.403 RESID 87 (L): CA 57.700 57.700 58.076 -0.376 RESID 87 (L): CB 40.300 40.300 41.197 -0.896 RESID 87 (L): H 8.640 8.640 7.730 0.910 RESID 88 (Q): N 118.200 118.200 118.615 -0.415 RESID 88 (Q): HA 4.040 4.040 4.125 -0.085 RESID 88 (Q): C 178.000 178.000 178.758 -0.758 RESID 88 (Q): CA 58.700 58.700 58.616 0.084 RESID 88 (Q): CB 28.000 28.000 27.739 0.261 RESID 88 (Q): H 8.380 8.380 8.523 -0.143 RESID 89 (C): N 119.000 119.000 118.349 0.651 RESID 89 (C): HA 4.050 4.050 4.672 -0.622 RESID 89 (C): C 176.600 176.600 177.194 -0.594 RESID 89 (C): CA 60.100 60.100 61.244 -1.144 RESID 89 (C): CB 39.500 39.500 25.643 13.857 RESID 89 (C): H 7.390 7.390 7.873 -0.483 RESID 90 (A): N 122.900 122.900 122.708 0.192 RESID 90 (A): HA 3.910 3.910 4.166 -0.256 RESID 90 (A): C 179.200 179.200 178.407 0.793 RESID 90 (A): CA 54.700 54.700 54.493 0.207 RESID 90 (A): CB 17.800 17.800 18.589 -0.789 RESID 90 (A): H 8.410 8.410 7.886 0.524 RESID 91 (E): N 115.800 115.800 117.475 -1.675 RESID 91 (E): HA 4.150 4.150 4.241 -0.091 RESID 91 (E): C 177.400 177.400 178.251 -0.851 RESID 91 (E): CA 57.900 57.900 57.916 -0.016 RESID 91 (E): CB 29.400 29.400 30.318 -0.918 RESID 91 (E): H 7.880 7.880 7.874 0.006 RESID 92 (Q): N 115.500 115.500 118.442 -2.942 RESID 92 (Q): HA 4.290 4.290 4.167 0.123 RESID 92 (Q): C 176.600 176.600 176.142 0.458 RESID 92 (Q): CA 56.300 56.300 57.661 -1.361 RESID 92 (Q): CB 28.900 28.900 29.367 -0.467 RESID 92 (Q): H 7.450 7.450 7.776 -0.326 N HA C CA CB H RESID 13 (G): -0.554 ----- 1.607 2.753 ----- -0.741 RESID 14 (R): 4.555 -0.586 2.237 4.010 0.682 0.525 RESID 15 (E): 0.427 -0.147 0.354 2.115 -1.251 1.931 RESID 16 (L): -1.416 ----- ----- 2.307 ----- -0.345 RESID 17 (E): ----- -0.314 -2.004 -0.177 -0.564 ----- RESID 18 (Q): -0.439 -0.175 -1.336 0.518 -0.292 0.903 RESID 19 (Y): 0.164 -0.020 -1.274 1.805 0.900 -0.971 RESID 20 (G): -1.010 ----- 0.803 0.226 ----- 0.610 RESID 21 (Q): 0.348 -0.102 -0.329 0.087 -1.288 0.404 RESID 22 (C): 2.743 -0.125 -1.787 -2.130 12.610 -0.484 RESID 23 (V): -0.164 -0.373 0.239 0.967 -2.757 -0.123 RESID 24 (A): -3.222 0.013 0.998 0.130 -0.832 -0.222 RESID 25 (A): -4.044 -0.055 0.683 -0.395 -1.566 -0.402 RESID 26 (K): 3.474 ----- ----- 4.974 -2.829 -0.208 RESID 27 (P): ----- -0.113 -1.188 0.398 -0.374 ----- RESID 28 (E): -3.547 0.111 -2.039 -0.881 1.214 -0.147 RESID 29 (S): -5.144 0.191 0.503 -1.816 1.192 -0.606 RESID 30 (W): 0.609 ----- -0.669 -0.508 0.645 -0.013 RESID 31 (Q): 6.291 0.389 -1.566 1.928 -2.346 0.620 RESID 32 (R): -3.134 0.170 0.486 -1.905 1.118 -0.205 RESID 33 (D): -1.648 -0.525 0.242 0.529 -1.010 0.454 RESID 34 (C): -5.675 0.607 1.193 -5.280 14.148 0.484 RESID 35 (H): -0.526 -0.167 0.915 1.310 -0.411 -0.509 RESID 36 (Y): -1.968 0.035 -0.160 -1.238 -1.832 0.188 RESID 37 (L): 3.459 0.177 0.629 -1.479 1.252 -1.578 RESID 38 (K): 6.558 ----- 0.403 0.410 -0.701 0.514 RESID 39 (M): -0.082 -0.173 0.822 -0.022 -2.421 0.399 RESID 40 (S): -0.593 -0.070 0.979 -0.503 -1.010 -0.324 RESID 41 (I): 3.014 -0.237 0.137 1.634 0.509 -0.915 RESID 42 (A): 0.225 0.181 0.703 -0.268 -1.168 -0.454 RESID 43 (Q): 1.783 -0.142 0.606 0.044 -0.389 0.395 RESID 44 (C): -0.039 -0.071 -0.655 -2.410 13.569 -0.051 RESID 45 (T): -0.396 ----- -0.168 0.125 0.121 1.078 RESID 46 (S): -3.830 0.127 -0.908 -0.794 0.344 -0.102 RESID 47 (S): -2.831 0.098 ----- -1.176 1.034 -0.029 RESID 52 (R): ----- 0.482 0.295 1.157 ----- ----- RESID 53 (Q): -1.635 ----- -3.498 1.348 ----- 0.627 RESID 54 (I): 4.816 -0.624 1.489 2.261 0.115 0.147 RESID 55 (R): -2.630 0.161 0.762 1.328 2.013 0.250 RESID 56 (Q): -1.426 ----- 0.976 -0.395 -0.163 0.165 RESID 57 (A): 1.002 -0.239 2.272 1.978 -1.708 0.855 RESID 58 (C): -5.304 0.870 0.289 -8.727 15.055 0.280 RESID 59 (A): -3.201 -0.260 0.532 2.713 -0.552 -1.028 RESID 60 (Q): -4.110 0.233 ----- 1.060 -1.820 0.724 RESID 61 (P): ----- ----- 1.619 0.594 -0.179 ----- RESID 62 (F): 0.543 -0.078 -0.250 2.967 -0.412 0.536 RESID 63 (E): 0.011 0.364 0.719 0.312 -1.220 0.743 RESID 64 (A): -1.530 -0.165 1.019 -0.450 -0.080 0.634 RESID 65 (F): 0.439 0.123 -1.814 0.023 -0.732 0.051 RESID 66 (E): 1.679 0.742 -0.124 0.921 0.121 0.689 RESID 67 (E): -0.403 -0.131 -0.624 0.003 -0.854 0.776 RESID 68 (C): -0.469 -0.123 0.587 -2.756 12.158 -0.169 RESID 69 (L): 4.089 -0.437 0.049 0.695 -0.004 0.552 RESID 70 (R): -0.866 0.053 0.415 -0.106 0.453 -0.005 RESID 71 (Q): 1.814 -0.127 0.166 -0.113 -1.679 0.038 RESID 72 (N): 0.581 -0.057 -0.645 0.483 0.524 -0.416 RESID 73 (E): -2.088 0.053 0.009 -0.201 -0.170 -0.052 RESID 74 (A): -1.595 -0.133 -1.496 0.451 0.289 0.281 RESID 75 (A): 1.829 -0.311 -1.171 -0.433 -1.639 0.382 RESID 76 (V): -1.081 -0.336 ----- 0.866 0.726 -0.258 RESID 77 (G): ----- ----- 0.301 0.220 ----- ----- RESID 78 (N): 0.199 -0.171 1.578 0.005 -2.872 0.196 RESID 79 (C): 1.782 0.602 3.007 -3.199 9.159 0.601 RESID 80 (A): -1.595 -0.691 2.597 4.323 -1.384 -0.751 RESID 81 (E): -3.432 -0.019 ----- 0.326 -0.730 0.080 RESID 82 (H): ----- ----- 2.640 -2.111 ----- ----- RESID 83 (M): 3.294 ----- -0.710 1.009 -0.904 0.752 RESID 84 (R): -1.031 -0.083 0.094 0.961 -0.289 1.023 RESID 85 (R): -1.523 0.001 1.267 -0.341 0.295 -0.094 RESID 86 (F): 2.881 0.029 -2.344 0.969 -0.289 0.905 RESID 87 (L): -0.622 -0.306 0.403 -0.376 -0.896 0.910 RESID 88 (Q): -0.415 -0.085 -0.758 0.084 0.261 -0.143 RESID 89 (C): 0.651 -0.622 -0.594 -1.144 13.857 -0.483 RESID 90 (A): 0.192 -0.256 0.793 0.207 -0.789 0.524 RESID 91 (E): -1.675 -0.091 -0.851 -0.016 -0.918 0.006 RESID 92 (Q): -2.942 0.123 0.458 -1.361 -0.467 -0.326 DATA CS_STAT_INFO N RMS: 2.598 ppm Count: 71 Average Difference: 0.326 +/- 2.595 ppm DATA CS_STAT_INFO HA RMS: 0.308 ppm Count: 65 Average Difference: 0.049 +/- 0.306 ppm DATA CS_STAT_INFO C RMS: 1.222 ppm Count: 71 Average Difference: -0.137 +/- 1.223 ppm DATA CS_STAT_INFO CA RMS: 1.986 ppm Count: 77 Average Difference: -0.081 +/- 1.997 ppm DATA CS_STAT_INFO CB RMS: 4.348 ppm Count: 70 Average Difference: -0.961 +/- 4.271 ppm DATA CS_STAT_INFO HN RMS: 0.597 ppm Count: 71 Average Difference: -0.125 +/- 0.588 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 12 (C): N 117.500 117.500 121.730 -4.230 RESID 12 (C): C 175.500 175.500 175.959 -0.459 RESID 12 (C): CA 53.700 53.700 58.756 -5.056 RESID 12 (C): CB 36.700 36.700 29.019 7.681 RESID 12 (C): H 8.280 8.280 9.270 -0.990 RESID 13 (G): N 108.700 108.700 111.787 -3.087 RESID 13 (G): C 176.600 176.600 175.558 1.042 RESID 13 (G): CA 47.900 47.900 47.165 0.735 RESID 13 (G): H 8.080 8.080 8.981 -0.901 RESID 14 (R): N 123.300 123.300 121.415 1.885 RESID 14 (R): HA 3.960 3.960 4.252 -0.292 RESID 14 (R): C 179.300 179.300 177.768 1.532 RESID 14 (R): CA 59.200 59.200 58.760 0.440 RESID 14 (R): CB 29.100 29.100 29.886 -0.786 RESID 14 (R): H 8.630 8.630 8.242 0.388 RESID 15 (E): N 121.900 121.900 120.340 1.560 RESID 15 (E): HA 4.170 4.170 4.150 0.020 RESID 15 (E): C 177.900 177.900 178.722 -0.822 RESID 15 (E): CA 61.100 61.100 59.696 1.404 RESID 15 (E): CB 28.200 28.200 29.618 -1.418 RESID 15 (E): H 9.670 9.670 8.074 1.596 RESID 16 (L): N 119.400 119.400 119.658 -0.258 RESID 16 (L): CA 59.900 59.900 57.467 2.433 RESID 16 (L): H 8.090 8.090 7.622 0.468 RESID 17 (E): HA 3.680 3.680 4.014 -0.334 RESID 17 (E): C 177.200 177.200 179.515 -2.315 RESID 17 (E): CA 59.300 59.300 59.770 -0.470 RESID 17 (E): CB 29.000 29.000 29.538 -0.538 RESID 18 (Q): N 118.500 118.500 118.569 -0.069 RESID 18 (Q): HA 4.040 4.040 4.180 -0.140 RESID 18 (Q): C 177.200 177.200 178.360 -1.160 RESID 18 (Q): CA 59.000 59.000 57.990 1.010 RESID 18 (Q): CB 28.700 28.700 28.910 -0.210 RESID 18 (Q): H 8.560 8.560 7.885 0.675 RESID 19 (Y): N 120.700 120.700 121.318 -0.618 RESID 19 (Y): HA 4.280 4.280 4.373 -0.093 RESID 19 (Y): C 176.600 176.600 178.053 -1.453 RESID 19 (Y): CA 62.100 62.100 60.642 1.458 RESID 19 (Y): CB 38.900 38.900 38.221 0.679 RESID 19 (Y): H 8.120 8.120 8.861 -0.741 RESID 20 (G): N 105.600 105.600 106.918 -1.318 RESID 20 (G): C 176.700 176.700 175.983 0.717 RESID 20 (G): CA 47.100 47.100 46.627 0.472 RESID 20 (G): H 8.390 8.390 7.646 0.744 RESID 21 (Q): N 120.300 120.300 121.449 -1.149 RESID 21 (Q): HA 4.050 4.050 4.155 -0.105 RESID 21 (Q): C 178.000 178.000 178.213 -0.213 RESID 21 (Q): CA 58.600 58.600 58.973 -0.373 RESID 21 (Q): CB 27.600 27.600 28.768 -1.168 RESID 21 (Q): H 8.130 8.130 7.624 0.506 RESID 22 (C): N 121.500 121.500 117.987 3.513 RESID 22 (C): HA 4.280 4.280 4.544 -0.264 RESID 22 (C): C 175.400 175.400 177.592 -2.192 RESID 22 (C): CA 60.600 60.600 62.984 -2.384 RESID 22 (C): CB 39.900 39.900 26.446 13.454 RESID 22 (C): H 7.610 7.610 8.230 -0.620 RESID 23 (V): N 119.900 119.900 118.916 0.984 RESID 23 (V): HA 3.790 3.790 4.191 -0.401 RESID 23 (V): C 177.100 177.100 177.334 -0.234 RESID 23 (V): CA 65.900 65.900 64.429 1.471 RESID 23 (V): CB 29.300 29.300 31.328 -2.028 RESID 23 (V): H 8.040 8.040 7.392 0.648 RESID 24 (A): N 117.400 117.400 121.992 -4.592 RESID 24 (A): HA 4.100 4.100 4.116 -0.016 RESID 24 (A): C 178.600 178.600 178.838 -0.238 RESID 24 (A): CA 54.100 54.100 54.545 -0.446 RESID 24 (A): CB 17.900 17.900 18.615 -0.715 RESID 24 (A): H 7.430 7.430 7.557 -0.127 RESID 25 (A): N 116.100 116.100 120.994 -4.894 RESID 25 (A): HA 4.330 4.330 4.128 0.202 RESID 25 (A): C 178.100 178.100 177.744 0.356 RESID 25 (A): CA 52.600 52.600 53.888 -1.288 RESID 25 (A): CB 19.100 19.100 19.745 -0.645 RESID 25 (A): H 7.120 7.120 7.936 -0.816 RESID 26 (K): N 119.200 119.200 114.015 5.185 RESID 26 (K): CA 58.700 58.700 53.421 5.279 RESID 26 (K): CB 32.100 32.100 34.721 -2.621 RESID 26 (K): H 7.560 7.560 7.395 0.165 RESID 27 (P): HA 4.210 4.210 4.341 -0.131 RESID 27 (P): C 177.000 177.000 178.520 -1.520 RESID 27 (P): CA 65.900 65.900 65.475 0.425 RESID 27 (P): CB 31.600 31.600 32.066 -0.466 RESID 28 (E): N 114.600 114.600 118.996 -4.396 RESID 28 (E): HA 4.450 4.450 4.366 0.084 RESID 28 (E): C 176.100 176.100 178.661 -2.561 RESID 28 (E): CA 57.200 57.200 58.228 -1.028 RESID 28 (E): CB 29.600 29.600 29.039 0.561 RESID 28 (E): H 8.770 8.770 8.815 -0.045 RESID 29 (S): N 111.000 111.000 115.113 -4.113 RESID 29 (S): HA 4.510 4.510 4.277 0.233 RESID 29 (S): C 176.600 176.600 176.024 0.576 RESID 29 (S): CA 58.500 58.500 61.048 -2.548 RESID 29 (S): CB 63.800 63.800 62.760 1.040 RESID 29 (S): H 7.750 7.750 8.359 -0.609 RESID 30 (W): N 125.000 125.000 124.274 0.726 RESID 30 (W): C 177.200 177.200 177.628 -0.428 RESID 30 (W): CA 60.000 60.000 60.757 -0.757 RESID 30 (W): CB 29.500 29.500 28.642 0.858 RESID 30 (W): H 7.820 7.820 7.636 0.184 RESID 31 (Q): N 123.600 123.600 116.767 6.833 RESID 31 (Q): HA 4.450 4.450 3.873 0.577 RESID 31 (Q): C 176.800 176.800 177.391 -0.591 RESID 31 (Q): CA 59.900 59.900 57.630 2.270 RESID 31 (Q): CB 26.500 26.500 28.560 -2.060 RESID 31 (Q): H 8.240 8.240 7.522 0.718 RESID 32 (R): N 115.900 115.900 118.651 -2.751 RESID 32 (R): HA 4.280 4.280 4.027 0.253 RESID 32 (R): C 178.900 178.900 178.464 0.436 RESID 32 (R): CA 57.400 57.400 58.962 -1.562 RESID 32 (R): CB 31.300 31.300 30.504 0.796 RESID 32 (R): H 7.450 7.450 7.485 -0.035 RESID 33 (D): N 117.700 117.700 118.682 -0.982 RESID 33 (D): HA 4.140 4.140 4.543 -0.403 RESID 33 (D): C 177.600 177.600 177.129 0.471 RESID 33 (D): CA 57.200 57.200 56.484 0.716 RESID 33 (D): CB 40.900 40.900 41.199 -0.299 RESID 33 (D): H 8.760 8.760 8.374 0.386 RESID 34 (C): N 113.300 113.300 116.109 -2.809 RESID 34 (C): HA 5.400 5.400 4.828 0.572 RESID 34 (C): C 175.800 175.800 174.540 1.260 RESID 34 (C): CA 53.100 53.100 56.922 -3.822 RESID 34 (C): CB 39.500 39.500 25.950 13.550 RESID 34 (C): H 8.260 8.260 7.721 0.539 RESID 35 (H): N 124.200 124.200 124.588 -0.388 RESID 35 (H): HA 4.350 4.350 4.362 -0.012 RESID 35 (H): C 177.400 177.400 176.011 1.389 RESID 35 (H): CA 61.000 61.000 58.942 2.058 RESID 35 (H): CB 30.600 30.600 30.986 -0.386 RESID 35 (H): H 7.520 7.520 8.443 -0.923 RESID 36 (Y): N 117.100 117.100 118.308 -1.208 RESID 36 (Y): HA 4.300 4.300 4.086 0.214 RESID 36 (Y): C 177.700 177.700 177.628 0.072 RESID 36 (Y): CA 60.600 60.600 61.537 -0.937 RESID 36 (Y): CB 36.200 36.200 37.968 -1.768 RESID 36 (Y): H 8.930 8.930 8.639 0.291 RESID 37 (L): N 122.000 122.000 118.059 3.941 RESID 37 (L): HA 4.170 4.170 4.031 0.139 RESID 37 (L): C 179.400 179.400 178.552 0.848 RESID 37 (L): CA 56.500 56.500 58.167 -1.667 RESID 37 (L): CB 42.400 42.400 41.602 0.798 RESID 37 (L): H 6.940 6.940 8.342 -1.402 RESID 38 (K): N 125.300 125.300 119.206 6.094 RESID 38 (K): C 179.600 179.600 178.461 1.139 RESID 38 (K): CA 59.600 59.600 59.534 0.066 RESID 38 (K): CB 31.000 31.000 31.994 -0.994 RESID 38 (K): H 7.880 7.880 7.728 0.152 RESID 39 (M): N 117.600 117.600 117.725 -0.125 RESID 39 (M): HA 4.120 4.120 4.299 -0.179 RESID 39 (M): C 178.900 178.900 178.251 0.649 RESID 39 (M): CA 57.200 57.200 57.741 -0.541 RESID 39 (M): CB 30.000 30.000 31.593 -1.593 RESID 39 (M): H 8.090 8.090 7.403 0.687 RESID 40 (S): N 115.900 115.900 116.477 -0.577 RESID 40 (S): HA 4.290 4.290 4.335 -0.045 RESID 40 (S): C 177.400 177.400 176.435 0.965 RESID 40 (S): CA 61.700 61.700 61.377 0.323 RESID 40 (S): CB 62.500 62.500 63.636 -1.136 RESID 40 (S): H 7.600 7.600 7.678 -0.078 RESID 41 (I): N 121.900 121.900 119.078 2.822 RESID 41 (I): HA 3.540 3.540 3.766 -0.226 RESID 41 (I): C 177.500 177.500 177.197 0.303 RESID 41 (I): CA 66.100 66.100 64.791 1.309 RESID 41 (I): CB 37.900 37.900 37.649 0.251 RESID 41 (I): H 7.540 7.540 8.515 -0.975 RESID 42 (A): N 122.600 122.600 122.377 0.223 RESID 42 (A): HA 4.180 4.180 3.995 0.185 RESID 42 (A): C 180.200 180.200 179.789 0.411 RESID 42 (A): CA 54.800 54.800 55.317 -0.517 RESID 42 (A): CB 17.300 17.300 17.892 -0.592 RESID 42 (A): H 7.420 7.420 7.729 -0.309 RESID 43 (Q): N 118.400 118.400 118.496 -0.096 RESID 43 (Q): HA 3.970 3.970 3.953 0.017 RESID 43 (Q): C 178.500 178.500 178.069 0.431 RESID 43 (Q): CA 58.700 58.700 58.881 -0.181 RESID 43 (Q): CB 27.800 27.800 28.593 -0.793 RESID 43 (Q): H 8.290 8.290 7.906 0.384 RESID 44 (C): N 119.500 119.500 118.304 1.196 RESID 44 (C): HA 4.090 4.090 4.180 -0.090 RESID 44 (C): C 176.500 176.500 177.914 -1.414 RESID 44 (C): CA 60.300 60.300 62.169 -1.869 RESID 44 (C): CB 39.900 39.900 25.948 13.952 RESID 44 (C): H 7.590 7.590 7.853 -0.263 RESID 45 (T): N 113.000 113.000 115.864 -2.864 RESID 45 (T): C 175.900 175.900 176.216 -0.316 RESID 45 (T): CA 65.400 65.400 65.675 -0.275 RESID 45 (T): CB 68.800 68.800 68.241 0.559 RESID 45 (T): H 8.810 8.810 7.864 0.946 RESID 46 (S): N 113.200 113.200 116.830 -3.630 RESID 46 (S): HA 4.380 4.380 4.151 0.229 RESID 46 (S): C 175.600 175.600 176.630 -1.030 RESID 46 (S): CA 60.000 60.000 61.016 -1.016 RESID 46 (S): CB 63.900 63.900 62.786 1.114 RESID 46 (S): H 7.890 7.890 8.154 -0.264 RESID 47 (S): N 114.100 114.100 116.951 -2.851 RESID 47 (S): HA 4.390 4.390 4.211 0.179 RESID 47 (S): CA 59.100 59.100 61.314 -2.214 RESID 47 (S): CB 64.800 64.800 63.578 1.222 RESID 47 (S): H 7.770 7.770 7.525 0.245 RESID 52 (R): HA 4.590 4.590 3.852 0.738 RESID 52 (R): C 178.500 178.500 177.993 0.507 RESID 52 (R): CA 60.000 60.000 59.720 0.280 RESID 53 (Q): N 117.700 117.700 118.393 -0.693 RESID 53 (Q): C 175.000 175.000 178.187 -3.187 RESID 53 (Q): CA 60.200 60.200 58.603 1.597 RESID 53 (Q): H 8.110 8.110 7.806 0.304 RESID 54 (I): N 121.200 121.200 118.456 2.744 RESID 54 (I): HA 3.320 3.320 3.792 -0.472 RESID 54 (I): C 178.700 178.700 178.343 0.357 RESID 54 (I): CA 66.000 66.000 64.163 1.837 RESID 54 (I): CB 37.700 37.700 37.979 -0.279 RESID 54 (I): H 7.820 7.820 8.206 -0.386 RESID 55 (R): N 118.900 118.900 120.134 -1.234 RESID 55 (R): HA 4.310 4.310 3.945 0.365 RESID 55 (R): C 178.600 178.600 178.955 -0.355 RESID 55 (R): CA 59.900 59.900 59.646 0.254 RESID 55 (R): CB 31.500 31.500 29.740 1.760 RESID 55 (R): H 8.250 8.250 7.820 0.430 RESID 56 (Q): N 115.800 115.800 116.660 -0.860 RESID 56 (Q): C 178.100 178.100 176.646 1.454 RESID 56 (Q): CA 58.000 58.000 57.883 0.117 RESID 56 (Q): CB 28.800 28.800 28.821 -0.021 RESID 56 (Q): H 7.920 7.920 7.737 0.183 RESID 57 (A): N 121.600 121.600 120.537 1.063 RESID 57 (A): HA 4.180 4.180 4.404 -0.224 RESID 57 (A): C 179.600 179.600 177.585 2.015 RESID 57 (A): CA 54.500 54.500 51.370 3.130 RESID 57 (A): CB 18.900 18.900 19.020 -0.121 RESID 57 (A): H 8.490 8.490 7.550 0.940 RESID 58 (C): N 114.000 114.000 116.658 -2.658 RESID 58 (C): HA 5.130 5.130 4.334 0.796 RESID 58 (C): C 175.000 175.000 175.908 -0.908 RESID 58 (C): CA 52.700 52.700 59.100 -6.400 RESID 58 (C): CB 39.800 39.800 27.545 12.255 RESID 58 (C): H 8.370 8.370 7.698 0.672 RESID 59 (A): N 124.900 124.900 127.611 -2.711 RESID 59 (A): HA 4.270 4.270 4.227 0.043 RESID 59 (A): C 179.200 179.200 178.734 0.466 RESID 59 (A): CA 56.500 56.500 52.883 3.617 RESID 59 (A): CB 18.800 18.800 19.892 -1.092 RESID 59 (A): H 7.200 7.200 8.536 -1.336 RESID 60 (Q): N 115.800 115.800 119.996 -4.196 RESID 60 (Q): HA 4.480 4.480 4.073 0.407 RESID 60 (Q): CA 61.200 61.200 61.008 0.192 RESID 60 (Q): CB 24.700 24.700 27.056 -2.356 RESID 60 (Q): H 9.040 9.040 8.701 0.339 RESID 61 (P): C 179.700 179.700 178.217 1.483 RESID 61 (P): CA 65.600 65.600 65.783 -0.183 RESID 61 (P): CB 30.800 30.800 31.338 -0.538 RESID 62 (F): N 120.500 120.500 117.601 2.899 RESID 62 (F): HA 4.280 4.280 4.491 -0.211 RESID 62 (F): C 176.400 176.400 177.429 -1.029 RESID 62 (F): CA 62.400 62.400 61.127 1.274 RESID 62 (F): CB 38.600 38.600 39.099 -0.499 RESID 62 (F): H 8.500 8.500 8.336 0.164 RESID 63 (E): N 120.200 120.200 120.715 -0.515 RESID 63 (E): HA 4.030 4.030 4.146 -0.116 RESID 63 (E): C 179.300 179.300 178.155 1.145 RESID 63 (E): CA 59.200 59.200 59.535 -0.335 RESID 63 (E): CB 28.500 28.500 29.537 -1.037 RESID 63 (E): H 8.900 8.900 8.298 0.602 RESID 64 (A): N 120.600 120.600 121.114 -0.514 RESID 64 (A): HA 3.870 3.870 4.129 -0.259 RESID 64 (A): C 180.500 180.500 179.238 1.262 RESID 64 (A): CA 54.700 54.700 54.623 0.077 RESID 64 (A): CB 18.100 18.100 18.371 -0.271 RESID 64 (A): H 8.150 8.150 7.589 0.561 RESID 65 (F): N 120.000 120.000 118.606 1.394 RESID 65 (F): HA 4.320 4.320 4.280 0.040 RESID 65 (F): C 175.400 175.400 176.526 -1.126 RESID 65 (F): CA 59.800 59.800 59.853 -0.053 RESID 65 (F): CB 38.000 38.000 39.321 -1.321 RESID 65 (F): H 7.810 7.810 7.626 0.184 RESID 66 (E): N 119.400 119.400 119.679 -0.279 RESID 66 (E): HA 4.170 4.170 2.954 1.216 RESID 66 (E): C 178.800 178.800 178.709 0.091 RESID 66 (E): CA 60.200 60.200 58.745 1.455 RESID 66 (E): CB 29.100 29.100 28.590 0.510 RESID 66 (E): H 8.330 8.330 7.796 0.534 RESID 67 (E): N 118.600 118.600 118.215 0.385 RESID 67 (E): HA 3.970 3.970 4.208 -0.238 RESID 67 (E): C 177.700 177.700 178.046 -0.346 RESID 67 (E): CA 58.800 58.800 57.738 1.062 RESID 67 (E): CB 28.700 28.700 30.181 -1.481 RESID 67 (E): H 8.240 8.240 7.690 0.550 RESID 68 (C): N 119.100 119.100 119.195 -0.095 RESID 68 (C): HA 4.080 4.080 4.174 -0.094 RESID 68 (C): C 177.900 177.900 177.161 0.739 RESID 68 (C): CA 60.600 60.600 62.643 -2.043 RESID 68 (C): CB 39.000 39.000 26.618 12.382 RESID 68 (C): H 7.580 7.580 7.786 -0.206 RESID 69 (L): N 122.000 122.000 117.838 4.162 RESID 69 (L): HA 3.700 3.700 4.251 -0.551 RESID 69 (L): C 179.300 179.300 178.950 0.350 RESID 69 (L): CA 57.600 57.600 56.534 1.066 RESID 69 (L): CB 41.000 41.000 41.153 -0.153 RESID 69 (L): H 8.090 8.090 7.661 0.429 RESID 70 (R): N 117.400 117.400 119.334 -1.934 RESID 70 (R): HA 4.010 4.010 3.927 0.083 RESID 70 (R): C 178.500 178.500 177.912 0.588 RESID 70 (R): CA 58.700 58.700 58.858 -0.158 RESID 70 (R): CB 30.100 30.100 30.030 0.070 RESID 70 (R): H 7.600 7.600 7.391 0.209 RESID 71 (Q): N 115.800 115.800 115.242 0.558 RESID 71 (Q): HA 4.290 4.290 4.442 -0.152 RESID 71 (Q): C 176.200 176.200 175.213 0.987 RESID 71 (Q): CA 56.400 56.400 56.287 0.113 RESID 71 (Q): CB 29.200 29.200 30.484 -1.284 RESID 71 (Q): H 7.580 7.580 7.570 0.010 RESID 72 (N): N 118.600 118.600 117.753 0.847 RESID 72 (N): HA 4.990 4.990 4.911 0.079 RESID 72 (N): C 174.800 174.800 173.965 0.835 RESID 72 (N): CA 53.000 53.000 53.011 -0.011 RESID 72 (N): CB 39.800 39.800 38.426 1.374 RESID 72 (N): H 7.750 7.750 7.685 0.065 RESID 73 (E): N 120.200 120.200 120.909 -0.709 RESID 73 (E): HA 3.960 3.960 4.011 -0.051 RESID 73 (E): C 176.800 176.800 177.511 -0.711 RESID 73 (E): CA 59.200 59.200 58.889 0.311 RESID 73 (E): CB 29.100 29.100 29.671 -0.571 RESID 73 (E): H 7.950 7.950 8.101 -0.151 RESID 74 (A): N 119.200 119.200 120.885 -1.685 RESID 74 (A): HA 4.360 4.360 4.405 -0.045 RESID 74 (A): C 175.400 175.400 177.743 -2.343 RESID 74 (A): CA 52.100 52.100 52.960 -0.860 RESID 74 (A): CB 18.200 18.200 18.547 -0.347 RESID 74 (A): H 8.320 8.320 8.203 0.117 RESID 75 (A): N 124.400 124.400 121.044 3.356 RESID 75 (A): HA 4.380 4.380 4.441 -0.061 RESID 75 (A): C 177.200 177.200 178.188 -0.988 RESID 75 (A): CA 51.400 51.400 51.796 -0.396 RESID 75 (A): CB 18.000 18.000 17.922 0.078 RESID 75 (A): H 7.900 7.900 7.314 0.586 RESID 76 (V): N 118.400 118.400 118.645 -0.245 RESID 76 (V): HA 3.790 3.790 3.838 -0.048 RESID 76 (V): CA 65.100 65.100 64.805 0.295 RESID 76 (V): CB 31.300 31.300 31.541 -0.242 RESID 76 (V): H 8.100 8.100 7.756 0.344 RESID 77 (G): C 175.900 175.900 175.104 0.796 RESID 77 (G): CA 46.400 46.400 46.818 -0.418 RESID 78 (N): N 119.300 119.300 118.991 0.309 RESID 78 (N): HA 4.600 4.600 4.884 -0.284 RESID 78 (N): C 176.700 176.700 174.995 1.705 RESID 78 (N): CA 54.500 54.500 54.512 -0.012 RESID 78 (N): CB 37.300 37.300 40.014 -2.714 RESID 78 (N): H 8.200 8.200 7.885 0.315 RESID 79 (C): N 117.200 117.200 117.118 0.082 RESID 79 (C): HA 5.400 5.400 4.974 0.426 RESID 79 (C): C 175.800 175.800 173.509 2.291 RESID 79 (C): CA 53.500 53.500 55.526 -2.026 RESID 79 (C): CB 39.300 39.300 29.477 9.823 RESID 79 (C): H 8.330 8.330 7.742 0.588 RESID 80 (A): N 125.000 125.000 125.912 -0.912 RESID 80 (A): HA 4.150 4.150 4.683 -0.533 RESID 80 (A): C 179.900 179.900 177.539 2.361 RESID 80 (A): CA 56.200 56.200 50.930 5.270 RESID 80 (A): CB 18.200 18.200 21.056 -2.856 RESID 80 (A): H 7.700 7.700 8.338 -0.638 RESID 81 (E): N 118.900 118.900 123.357 -4.457 RESID 81 (E): HA 3.950 3.950 3.886 0.064 RESID 81 (E): CA 59.000 59.000 58.702 0.298 RESID 81 (E): CB 28.900 28.900 29.259 -0.359 RESID 81 (E): H 8.920 8.920 8.835 0.085 RESID 82 (H): C 178.500 178.500 177.740 0.760 RESID 82 (H): CA 56.100 56.100 58.310 -2.210 RESID 83 (M): N 118.800 118.800 118.732 0.068 RESID 83 (M): C 177.200 177.200 178.230 -1.030 RESID 83 (M): CA 58.900 58.900 58.542 0.358 RESID 83 (M): CB 31.300 31.300 32.202 -0.902 RESID 83 (M): H 7.460 7.460 8.424 -0.964 RESID 84 (R): N 119.500 119.500 118.101 1.399 RESID 84 (R): HA 3.910 3.910 4.176 -0.266 RESID 84 (R): C 178.600 178.600 178.810 -0.210 RESID 84 (R): CA 59.900 59.900 58.786 1.114 RESID 84 (R): CB 29.500 29.500 29.385 0.115 RESID 84 (R): H 8.220 8.220 8.205 0.015 RESID 85 (R): N 117.900 117.900 119.150 -1.250 RESID 85 (R): HA 3.920 3.920 3.927 -0.007 RESID 85 (R): C 179.700 179.700 179.016 0.684 RESID 85 (R): CA 59.500 59.500 58.044 1.456 RESID 85 (R): CB 30.000 30.000 28.788 1.212 RESID 85 (R): H 8.100 8.100 7.610 0.490 RESID 86 (F): N 119.700 119.700 121.038 -1.338 RESID 86 (F): HA 4.350 4.350 4.211 0.139 RESID 86 (F): C 175.600 175.600 176.837 -1.237 RESID 86 (F): CA 61.100 61.100 60.653 0.447 RESID 86 (F): CB 37.800 37.800 38.945 -1.145 RESID 86 (F): H 7.930 7.930 7.965 -0.035 RESID 87 (L): N 120.400 120.400 117.982 2.418 RESID 87 (L): HA 3.710 3.710 3.759 -0.049 RESID 87 (L): C 179.200 179.200 179.032 0.168 RESID 87 (L): CA 57.700 57.700 56.716 0.984 RESID 87 (L): CB 40.300 40.300 42.034 -1.734 RESID 87 (L): H 8.640 8.640 7.480 1.160 RESID 88 (Q): N 118.200 118.200 118.584 -0.384 RESID 88 (Q): HA 4.040 4.040 4.119 -0.079 RESID 88 (Q): C 178.000 178.000 178.143 -0.143 RESID 88 (Q): CA 58.700 58.700 59.206 -0.506 RESID 88 (Q): CB 28.000 28.000 28.752 -0.752 RESID 88 (Q): H 8.380 8.380 8.535 -0.155 RESID 89 (C): N 119.000 119.000 117.509 1.491 RESID 89 (C): HA 4.050 4.050 4.288 -0.238 RESID 89 (C): C 176.600 176.600 176.513 0.087 RESID 89 (C): CA 60.100 60.100 60.596 -0.496 RESID 89 (C): CB 39.500 39.500 25.919 13.581 RESID 89 (C): H 7.390 7.390 7.863 -0.473 RESID 90 (A): N 122.900 122.900 121.620 1.280 RESID 90 (A): HA 3.910 3.910 4.175 -0.265 RESID 90 (A): C 179.200 179.200 178.325 0.875 RESID 90 (A): CA 54.700 54.700 54.580 0.120 RESID 90 (A): CB 17.800 17.800 18.375 -0.575 RESID 90 (A): H 8.410 8.410 7.734 0.676 RESID 91 (E): N 115.800 115.800 119.007 -3.207 RESID 91 (E): HA 4.150 4.150 4.139 0.011 RESID 91 (E): C 177.400 177.400 178.628 -1.228 RESID 91 (E): CA 57.900 57.900 57.531 0.369 RESID 91 (E): CB 29.400 29.400 29.861 -0.461 RESID 91 (E): H 7.880 7.880 7.770 0.110 RESID 92 (Q): N 115.500 115.500 118.715 -3.215 RESID 92 (Q): HA 4.290 4.290 4.109 0.181 RESID 92 (Q): C 176.600 176.600 176.951 -0.351 RESID 92 (Q): CA 56.300 56.300 57.026 -0.726 RESID 92 (Q): CB 28.900 28.900 28.393 0.506 RESID 92 (Q): H 7.450 7.450 7.857 -0.407 N HA C CA CB H RESID 13 (G): -3.087 ----- 1.042 0.735 ----- -0.901 RESID 14 (R): 1.885 -0.292 1.532 0.440 -0.786 0.388 RESID 15 (E): 1.560 0.020 -0.822 1.404 -1.418 1.596 RESID 16 (L): -0.258 ----- ----- 2.433 ----- 0.468 RESID 17 (E): ----- -0.334 -2.315 -0.470 -0.538 ----- RESID 18 (Q): -0.069 -0.140 -1.160 1.010 -0.210 0.675 RESID 19 (Y): -0.618 -0.093 -1.453 1.458 0.679 -0.741 RESID 20 (G): -1.318 ----- 0.717 0.472 ----- 0.744 RESID 21 (Q): -1.149 -0.105 -0.213 -0.373 -1.168 0.506 RESID 22 (C): 3.513 -0.264 -2.192 -2.384 13.454 -0.620 RESID 23 (V): 0.984 -0.401 -0.234 1.471 -2.028 0.648 RESID 24 (A): -4.592 -0.016 -0.238 -0.446 -0.715 -0.127 RESID 25 (A): -4.894 0.202 0.356 -1.288 -0.645 -0.816 RESID 26 (K): 5.185 ----- ----- 5.279 -2.621 0.165 RESID 27 (P): ----- -0.131 -1.520 0.425 -0.466 ----- RESID 28 (E): -4.396 0.084 -2.561 -1.028 0.561 -0.045 RESID 29 (S): -4.113 0.233 0.576 -2.548 1.040 -0.609 RESID 30 (W): 0.726 ----- -0.428 -0.757 0.858 0.184 RESID 31 (Q): 6.833 0.577 -0.591 2.270 -2.060 0.718 RESID 32 (R): -2.751 0.253 0.436 -1.562 0.796 -0.035 RESID 33 (D): -0.982 -0.403 0.471 0.716 -0.299 0.386 RESID 34 (C): -2.809 0.572 1.260 -3.822 13.550 0.539 RESID 35 (H): -0.388 -0.012 1.389 2.058 -0.386 -0.923 RESID 36 (Y): -1.208 0.214 0.072 -0.937 -1.768 0.291 RESID 37 (L): 3.941 0.139 0.848 -1.667 0.798 -1.402 RESID 38 (K): 6.094 ----- 1.139 0.066 -0.994 0.152 RESID 39 (M): -0.125 -0.179 0.649 -0.541 -1.593 0.687 RESID 40 (S): -0.577 -0.045 0.965 0.323 -1.136 -0.078 RESID 41 (I): 2.822 -0.226 0.303 1.309 0.251 -0.975 RESID 42 (A): 0.223 0.185 0.411 -0.517 -0.592 -0.309 RESID 43 (Q): -0.096 0.017 0.431 -0.181 -0.793 0.384 RESID 44 (C): 1.196 -0.090 -1.414 -1.869 13.952 -0.263 RESID 45 (T): -2.864 ----- -0.316 -0.275 0.559 0.946 RESID 46 (S): -3.630 0.229 -1.030 -1.016 1.114 -0.264 RESID 47 (S): -2.851 0.179 ----- -2.214 1.222 0.245 RESID 52 (R): ----- 0.738 0.507 0.280 ----- ----- RESID 53 (Q): -0.693 ----- -3.187 1.597 ----- 0.304 RESID 54 (I): 2.744 -0.472 0.357 1.837 -0.279 -0.386 RESID 55 (R): -1.234 0.365 -0.355 0.254 1.760 0.430 RESID 56 (Q): -0.860 ----- 1.454 0.117 -0.021 0.183 RESID 57 (A): 1.063 -0.224 2.015 3.130 -0.121 0.940 RESID 58 (C): -2.658 0.796 -0.908 -6.400 12.255 0.672 RESID 59 (A): -2.711 0.043 0.466 3.617 -1.092 -1.336 RESID 60 (Q): -4.196 0.407 ----- 0.192 -2.356 0.339 RESID 61 (P): ----- ----- 1.483 -0.183 -0.538 ----- RESID 62 (F): 2.899 -0.211 -1.029 1.274 -0.499 0.164 RESID 63 (E): -0.515 -0.116 1.145 -0.335 -1.037 0.602 RESID 64 (A): -0.514 -0.259 1.262 0.077 -0.271 0.561 RESID 65 (F): 1.394 0.040 -1.126 -0.053 -1.321 0.184 RESID 66 (E): -0.279 1.216 0.091 1.455 0.510 0.534 RESID 67 (E): 0.385 -0.238 -0.346 1.062 -1.481 0.550 RESID 68 (C): -0.095 -0.094 0.739 -2.043 12.382 -0.206 RESID 69 (L): 4.162 -0.551 0.350 1.066 -0.153 0.429 RESID 70 (R): -1.934 0.083 0.588 -0.158 0.070 0.209 RESID 71 (Q): 0.558 -0.152 0.987 0.113 -1.284 0.010 RESID 72 (N): 0.847 0.079 0.835 -0.011 1.374 0.065 RESID 73 (E): -0.709 -0.051 -0.711 0.311 -0.571 -0.151 RESID 74 (A): -1.685 -0.045 -2.343 -0.860 -0.347 0.117 RESID 75 (A): 3.356 -0.061 -0.988 -0.396 0.078 0.586 RESID 76 (V): -0.245 -0.048 ----- 0.295 -0.242 0.344 RESID 77 (G): ----- ----- 0.796 -0.418 ----- ----- RESID 78 (N): 0.309 -0.284 1.705 -0.012 -2.714 0.315 RESID 79 (C): 0.082 0.426 2.291 -2.026 9.823 0.588 RESID 80 (A): -0.912 -0.533 2.361 5.270 -2.856 -0.638 RESID 81 (E): -4.457 0.064 ----- 0.298 -0.359 0.085 RESID 82 (H): ----- ----- 0.760 -2.210 ----- ----- RESID 83 (M): 0.068 ----- -1.030 0.358 -0.902 -0.964 RESID 84 (R): 1.399 -0.266 -0.210 1.114 0.115 0.015 RESID 85 (R): -1.250 -0.007 0.684 1.456 1.212 0.490 RESID 86 (F): -1.338 0.139 -1.237 0.447 -1.145 -0.035 RESID 87 (L): 2.418 -0.049 0.168 0.984 -1.734 1.160 RESID 88 (Q): -0.384 -0.079 -0.143 -0.506 -0.752 -0.155 RESID 89 (C): 1.491 -0.238 0.087 -0.496 13.581 -0.473 RESID 90 (A): 1.280 -0.265 0.875 0.120 -0.575 0.676 RESID 91 (E): -3.207 0.011 -1.228 0.369 -0.461 0.110 RESID 92 (Q): -3.215 0.181 -0.351 -0.726 0.506 -0.407 DATA CS_STAT_INFO N RMS: 2.555 ppm Count: 71 Average Difference: 0.291 +/- 2.556 ppm DATA CS_STAT_INFO HA RMS: 0.317 ppm Count: 65 Average Difference: -0.017 +/- 0.319 ppm DATA CS_STAT_INFO C RMS: 1.157 ppm Count: 71 Average Difference: -0.035 +/- 1.164 ppm DATA CS_STAT_INFO CA RMS: 1.804 ppm Count: 77 Average Difference: -0.041 +/- 1.815 ppm DATA CS_STAT_INFO CB RMS: 4.281 ppm Count: 70 Average Difference: -0.955 +/- 4.204 ppm DATA CS_STAT_INFO HN RMS: 0.595 ppm Count: 71 Average Difference: -0.092 +/- 0.592 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 12 (C): N 117.500 117.500 119.047 -1.547 RESID 12 (C): C 175.500 175.500 175.393 0.107 RESID 12 (C): CA 53.700 53.700 58.788 -5.088 RESID 12 (C): CB 36.700 36.700 30.831 5.869 RESID 12 (C): H 8.280 8.280 8.644 -0.364 RESID 13 (G): N 108.700 108.700 109.932 -1.232 RESID 13 (G): C 176.600 176.600 175.122 1.478 RESID 13 (G): CA 47.900 47.900 44.887 3.013 RESID 13 (G): H 8.080 8.080 8.862 -0.782 RESID 14 (R): N 123.300 123.300 120.461 2.839 RESID 14 (R): HA 3.960 3.960 4.061 -0.101 RESID 14 (R): C 179.300 179.300 177.204 2.096 RESID 14 (R): CA 59.200 59.200 58.633 0.567 RESID 14 (R): CB 29.100 29.100 29.222 -0.122 RESID 14 (R): H 8.630 8.630 8.281 0.349 RESID 15 (E): N 121.900 121.900 119.050 2.850 RESID 15 (E): HA 4.170 4.170 4.610 -0.440 RESID 15 (E): C 177.900 177.900 178.330 -0.430 RESID 15 (E): CA 61.100 61.100 58.158 2.942 RESID 15 (E): CB 28.200 28.200 29.756 -1.556 RESID 15 (E): H 9.670 9.670 8.262 1.408 RESID 16 (L): N 119.400 119.400 121.995 -2.595 RESID 16 (L): CA 59.900 59.900 58.002 1.898 RESID 16 (L): H 8.090 8.090 8.026 0.064 RESID 17 (E): HA 3.680 3.680 4.117 -0.437 RESID 17 (E): C 177.200 177.200 178.783 -1.583 RESID 17 (E): CA 59.300 59.300 58.836 0.464 RESID 17 (E): CB 29.000 29.000 29.026 -0.026 RESID 18 (Q): N 118.500 118.500 120.592 -2.092 RESID 18 (Q): HA 4.040 4.040 4.193 -0.153 RESID 18 (Q): C 177.200 177.200 177.682 -0.482 RESID 18 (Q): CA 59.000 59.000 58.824 0.176 RESID 18 (Q): CB 28.700 28.700 29.290 -0.590 RESID 18 (Q): H 8.560 8.560 7.694 0.866 RESID 19 (Y): N 120.700 120.700 120.589 0.111 RESID 19 (Y): HA 4.280 4.280 4.753 -0.473 RESID 19 (Y): C 176.600 176.600 177.744 -1.144 RESID 19 (Y): CA 62.100 62.100 60.663 1.437 RESID 19 (Y): CB 38.900 38.900 38.629 0.271 RESID 19 (Y): H 8.120 8.120 8.853 -0.733 RESID 20 (G): N 105.600 105.600 107.357 -1.757 RESID 20 (G): C 176.700 176.700 175.887 0.813 RESID 20 (G): CA 47.100 47.100 46.888 0.212 RESID 20 (G): H 8.390 8.390 7.963 0.427 RESID 21 (Q): N 120.300 120.300 121.350 -1.050 RESID 21 (Q): HA 4.050 4.050 4.097 -0.047 RESID 21 (Q): C 178.000 178.000 178.186 -0.186 RESID 21 (Q): CA 58.600 58.600 59.565 -0.965 RESID 21 (Q): CB 27.600 27.600 28.618 -1.018 RESID 21 (Q): H 8.130 8.130 7.675 0.455 RESID 22 (C): N 121.500 121.500 118.958 2.542 RESID 22 (C): HA 4.280 4.280 4.248 0.032 RESID 22 (C): C 175.400 175.400 177.449 -2.049 RESID 22 (C): CA 60.600 60.600 63.516 -2.916 RESID 22 (C): CB 39.900 39.900 26.331 13.569 RESID 22 (C): H 7.610 7.610 7.933 -0.323 RESID 23 (V): N 119.900 119.900 118.262 1.638 RESID 23 (V): HA 3.790 3.790 4.029 -0.239 RESID 23 (V): C 177.100 177.100 177.536 -0.436 RESID 23 (V): CA 65.900 65.900 65.232 0.668 RESID 23 (V): CB 29.300 29.300 30.942 -1.642 RESID 23 (V): H 8.040 8.040 7.605 0.435 RESID 24 (A): N 117.400 117.400 122.074 -4.674 RESID 24 (A): HA 4.100 4.100 4.140 -0.040 RESID 24 (A): C 178.600 178.600 179.024 -0.424 RESID 24 (A): CA 54.100 54.100 54.471 -0.371 RESID 24 (A): CB 17.900 17.900 18.877 -0.977 RESID 24 (A): H 7.430 7.430 7.764 -0.334 RESID 25 (A): N 116.100 116.100 120.981 -4.881 RESID 25 (A): HA 4.330 4.330 4.152 0.178 RESID 25 (A): C 178.100 178.100 178.164 -0.064 RESID 25 (A): CA 52.600 52.600 53.846 -1.246 RESID 25 (A): CB 19.100 19.100 19.594 -0.494 RESID 25 (A): H 7.120 7.120 7.943 -0.823 RESID 26 (K): N 119.200 119.200 113.778 5.422 RESID 26 (K): CA 58.700 58.700 53.546 5.154 RESID 26 (K): CB 32.100 32.100 34.820 -2.720 RESID 26 (K): H 7.560 7.560 7.571 -0.011 RESID 27 (P): HA 4.210 4.210 4.280 -0.070 RESID 27 (P): C 177.000 177.000 178.243 -1.243 RESID 27 (P): CA 65.900 65.900 65.425 0.475 RESID 27 (P): CB 31.600 31.600 31.962 -0.362 RESID 28 (E): N 114.600 114.600 118.196 -3.596 RESID 28 (E): HA 4.450 4.450 4.269 0.181 RESID 28 (E): C 176.100 176.100 178.038 -1.938 RESID 28 (E): CA 57.200 57.200 58.193 -0.993 RESID 28 (E): CB 29.600 29.600 28.250 1.349 RESID 28 (E): H 8.770 8.770 8.854 -0.084 RESID 29 (S): N 111.000 111.000 115.854 -4.854 RESID 29 (S): HA 4.510 4.510 4.230 0.280 RESID 29 (S): C 176.600 176.600 175.920 0.680 RESID 29 (S): CA 58.500 58.500 60.316 -1.816 RESID 29 (S): CB 63.800 63.800 62.627 1.173 RESID 29 (S): H 7.750 7.750 8.299 -0.549 RESID 30 (W): N 125.000 125.000 123.825 1.175 RESID 30 (W): C 177.200 177.200 177.197 0.003 RESID 30 (W): CA 60.000 60.000 60.419 -0.418 RESID 30 (W): CB 29.500 29.500 29.068 0.432 RESID 30 (W): H 7.820 7.820 7.686 0.134 RESID 31 (Q): N 123.600 123.600 118.134 5.466 RESID 31 (Q): HA 4.450 4.450 4.041 0.409 RESID 31 (Q): C 176.800 176.800 178.308 -1.508 RESID 31 (Q): CA 59.900 59.900 57.885 2.015 RESID 31 (Q): CB 26.500 26.500 28.997 -2.497 RESID 31 (Q): H 8.240 8.240 7.581 0.659 RESID 32 (R): N 115.900 115.900 119.347 -3.447 RESID 32 (R): HA 4.280 4.280 3.996 0.284 RESID 32 (R): C 178.900 178.900 177.931 0.969 RESID 32 (R): CA 57.400 57.400 59.140 -1.740 RESID 32 (R): CB 31.300 31.300 30.110 1.190 RESID 32 (R): H 7.450 7.450 7.512 -0.062 RESID 33 (D): N 117.700 117.700 118.498 -0.798 RESID 33 (D): HA 4.140 4.140 4.558 -0.418 RESID 33 (D): C 177.600 177.600 177.196 0.404 RESID 33 (D): CA 57.200 57.200 57.346 -0.146 RESID 33 (D): CB 40.900 40.900 41.916 -1.016 RESID 33 (D): H 8.760 8.760 8.129 0.631 RESID 34 (C): N 113.300 113.300 118.479 -5.179 RESID 34 (C): HA 5.400 5.400 4.684 0.716 RESID 34 (C): C 175.800 175.800 174.303 1.497 RESID 34 (C): CA 53.100 53.100 57.947 -4.848 RESID 34 (C): CB 39.500 39.500 25.178 14.322 RESID 34 (C): H 8.260 8.260 7.582 0.678 RESID 35 (H): N 124.200 124.200 124.331 -0.131 RESID 35 (H): HA 4.350 4.350 4.405 -0.055 RESID 35 (H): C 177.400 177.400 176.402 0.998 RESID 35 (H): CA 61.000 61.000 59.129 1.871 RESID 35 (H): CB 30.600 30.600 30.880 -0.280 RESID 35 (H): H 7.520 7.520 8.075 -0.555 RESID 36 (Y): N 117.100 117.100 117.591 -0.491 RESID 36 (Y): HA 4.300 4.300 4.329 -0.029 RESID 36 (Y): C 177.700 177.700 177.527 0.173 RESID 36 (Y): CA 60.600 60.600 61.363 -0.763 RESID 36 (Y): CB 36.200 36.200 38.105 -1.905 RESID 36 (Y): H 8.930 8.930 8.596 0.334 RESID 37 (L): N 122.000 122.000 118.642 3.358 RESID 37 (L): HA 4.170 4.170 4.055 0.115 RESID 37 (L): C 179.400 179.400 178.798 0.602 RESID 37 (L): CA 56.500 56.500 57.984 -1.484 RESID 37 (L): CB 42.400 42.400 41.402 0.998 RESID 37 (L): H 6.940 6.940 8.029 -1.089 RESID 38 (K): N 125.300 125.300 119.554 5.746 RESID 38 (K): C 179.600 179.600 178.881 0.719 RESID 38 (K): CA 59.600 59.600 58.985 0.615 RESID 38 (K): CB 31.000 31.000 31.531 -0.531 RESID 38 (K): H 7.880 7.880 7.468 0.412 RESID 39 (M): N 117.600 117.600 117.347 0.253 RESID 39 (M): HA 4.120 4.120 4.468 -0.348 RESID 39 (M): C 178.900 178.900 178.031 0.869 RESID 39 (M): CA 57.200 57.200 57.533 -0.334 RESID 39 (M): CB 30.000 30.000 32.864 -2.864 RESID 39 (M): H 8.090 8.090 7.541 0.549 RESID 40 (S): N 115.900 115.900 116.854 -0.954 RESID 40 (S): HA 4.290 4.290 4.373 -0.083 RESID 40 (S): C 177.400 177.400 176.555 0.845 RESID 40 (S): CA 61.700 61.700 61.475 0.225 RESID 40 (S): CB 62.500 62.500 63.576 -1.076 RESID 40 (S): H 7.600 7.600 7.958 -0.358 RESID 41 (I): N 121.900 121.900 118.648 3.252 RESID 41 (I): HA 3.540 3.540 3.874 -0.334 RESID 41 (I): C 177.500 177.500 177.084 0.416 RESID 41 (I): CA 66.100 66.100 64.191 1.909 RESID 41 (I): CB 37.900 37.900 37.243 0.657 RESID 41 (I): H 7.540 7.540 8.409 -0.869 RESID 42 (A): N 122.600 122.600 122.241 0.359 RESID 42 (A): HA 4.180 4.180 4.074 0.106 RESID 42 (A): C 180.200 180.200 180.083 0.117 RESID 42 (A): CA 54.800 54.800 55.008 -0.208 RESID 42 (A): CB 17.300 17.300 18.331 -1.031 RESID 42 (A): H 7.420 7.420 7.767 -0.347 RESID 43 (Q): N 118.400 118.400 117.615 0.785 RESID 43 (Q): HA 3.970 3.970 4.116 -0.146 RESID 43 (Q): C 178.500 178.500 178.095 0.405 RESID 43 (Q): CA 58.700 58.700 58.751 -0.051 RESID 43 (Q): CB 27.800 27.800 28.304 -0.504 RESID 43 (Q): H 8.290 8.290 7.668 0.622 RESID 44 (C): N 119.500 119.500 119.824 -0.324 RESID 44 (C): HA 4.090 4.090 4.242 -0.152 RESID 44 (C): C 176.500 176.500 177.148 -0.648 RESID 44 (C): CA 60.300 60.300 63.137 -2.837 RESID 44 (C): CB 39.900 39.900 26.725 13.175 RESID 44 (C): H 7.590 7.590 7.874 -0.284 RESID 45 (T): N 113.000 113.000 113.376 -0.376 RESID 45 (T): C 175.900 175.900 175.972 -0.072 RESID 45 (T): CA 65.400 65.400 64.612 0.788 RESID 45 (T): CB 68.800 68.800 68.250 0.550 RESID 45 (T): H 8.810 8.810 7.893 0.917 RESID 46 (S): N 113.200 113.200 116.225 -3.025 RESID 46 (S): HA 4.380 4.380 4.311 0.069 RESID 46 (S): C 175.600 175.600 175.472 0.128 RESID 46 (S): CA 60.000 60.000 60.518 -0.518 RESID 46 (S): CB 63.900 63.900 63.912 -0.012 RESID 46 (S): H 7.890 7.890 7.806 0.084 RESID 47 (S): N 114.100 114.100 113.281 0.819 RESID 47 (S): HA 4.390 4.390 4.444 -0.054 RESID 47 (S): CA 59.100 59.100 58.831 0.269 RESID 47 (S): CB 64.800 64.800 64.860 -0.060 RESID 47 (S): H 7.770 7.770 8.344 -0.574 RESID 52 (R): HA 4.590 4.590 3.983 0.607 RESID 52 (R): C 178.500 178.500 177.133 1.367 RESID 52 (R): CA 60.000 60.000 58.655 1.345 RESID 53 (Q): N 117.700 117.700 118.232 -0.532 RESID 53 (Q): C 175.000 175.000 178.416 -3.416 RESID 53 (Q): CA 60.200 60.200 58.672 1.528 RESID 53 (Q): H 8.110 8.110 8.323 -0.213 RESID 54 (I): N 121.200 121.200 117.948 3.252 RESID 54 (I): HA 3.320 3.320 3.732 -0.412 RESID 54 (I): C 178.700 178.700 177.983 0.717 RESID 54 (I): CA 66.000 66.000 63.309 2.691 RESID 54 (I): CB 37.700 37.700 37.041 0.659 RESID 54 (I): H 7.820 7.820 7.918 -0.098 RESID 55 (R): N 118.900 118.900 118.921 -0.021 RESID 55 (R): HA 4.310 4.310 3.648 0.662 RESID 55 (R): C 178.600 178.600 177.705 0.895 RESID 55 (R): CA 59.900 59.900 58.114 1.786 RESID 55 (R): CB 31.500 31.500 29.125 2.375 RESID 55 (R): H 8.250 8.250 7.812 0.438 RESID 56 (Q): N 115.800 115.800 118.362 -2.562 RESID 56 (Q): C 178.100 178.100 177.022 1.078 RESID 56 (Q): CA 58.000 58.000 58.093 -0.093 RESID 56 (Q): CB 28.800 28.800 28.206 0.594 RESID 56 (Q): H 7.920 7.920 7.797 0.123 RESID 57 (A): N 121.600 121.600 119.794 1.806 RESID 57 (A): HA 4.180 4.180 4.185 -0.005 RESID 57 (A): C 179.600 179.600 178.382 1.218 RESID 57 (A): CA 54.500 54.500 53.842 0.658 RESID 57 (A): CB 18.900 18.900 19.213 -0.313 RESID 57 (A): H 8.490 8.490 7.477 1.013 RESID 58 (C): N 114.000 114.000 116.962 -2.962 RESID 58 (C): HA 5.130 5.130 4.462 0.668 RESID 58 (C): C 175.000 175.000 174.193 0.807 RESID 58 (C): CA 52.700 52.700 59.553 -6.853 RESID 58 (C): CB 39.800 39.800 25.098 14.702 RESID 58 (C): H 8.370 8.370 7.773 0.597 RESID 59 (A): N 124.900 124.900 128.450 -3.550 RESID 59 (A): HA 4.270 4.270 4.454 -0.184 RESID 59 (A): C 179.200 179.200 178.499 0.701 RESID 59 (A): CA 56.500 56.500 53.239 3.261 RESID 59 (A): CB 18.800 18.800 20.128 -1.327 RESID 59 (A): H 7.200 7.200 8.148 -0.948 RESID 60 (Q): N 115.800 115.800 121.009 -5.209 RESID 60 (Q): HA 4.480 4.480 4.123 0.357 RESID 60 (Q): CA 61.200 61.200 60.661 0.539 RESID 60 (Q): CB 24.700 24.700 26.893 -2.193 RESID 60 (Q): H 9.040 9.040 8.840 0.200 RESID 61 (P): C 179.700 179.700 178.861 0.839 RESID 61 (P): CA 65.600 65.600 65.540 0.060 RESID 61 (P): CB 30.800 30.800 31.042 -0.242 RESID 62 (F): N 120.500 120.500 119.881 0.619 RESID 62 (F): HA 4.280 4.280 4.326 -0.046 RESID 62 (F): C 176.400 176.400 176.880 -0.480 RESID 62 (F): CA 62.400 62.400 60.545 1.855 RESID 62 (F): CB 38.600 38.600 38.912 -0.312 RESID 62 (F): H 8.500 8.500 8.099 0.401 RESID 63 (E): N 120.200 120.200 121.000 -0.800 RESID 63 (E): HA 4.030 4.030 3.687 0.343 RESID 63 (E): C 179.300 179.300 178.412 0.888 RESID 63 (E): CA 59.200 59.200 59.485 -0.285 RESID 63 (E): CB 28.500 28.500 29.682 -1.182 RESID 63 (E): H 8.900 8.900 8.514 0.386 RESID 64 (A): N 120.600 120.600 122.523 -1.923 RESID 64 (A): HA 3.870 3.870 3.963 -0.093 RESID 64 (A): C 180.500 180.500 179.566 0.934 RESID 64 (A): CA 54.700 54.700 55.035 -0.335 RESID 64 (A): CB 18.100 18.100 18.319 -0.219 RESID 64 (A): H 8.150 8.150 7.402 0.748 RESID 65 (F): N 120.000 120.000 119.083 0.917 RESID 65 (F): HA 4.320 4.320 4.086 0.234 RESID 65 (F): C 175.400 175.400 177.124 -1.724 RESID 65 (F): CA 59.800 59.800 60.256 -0.456 RESID 65 (F): CB 38.000 38.000 38.950 -0.950 RESID 65 (F): H 7.810 7.810 7.808 0.002 RESID 66 (E): N 119.400 119.400 118.640 0.760 RESID 66 (E): HA 4.170 4.170 3.180 0.990 RESID 66 (E): C 178.800 178.800 178.876 -0.076 RESID 66 (E): CA 60.200 60.200 58.944 1.256 RESID 66 (E): CB 29.100 29.100 28.542 0.558 RESID 66 (E): H 8.330 8.330 7.991 0.339 RESID 67 (E): N 118.600 118.600 118.760 -0.160 RESID 67 (E): HA 3.970 3.970 4.051 -0.081 RESID 67 (E): C 177.700 177.700 178.440 -0.740 RESID 67 (E): CA 58.800 58.800 58.574 0.226 RESID 67 (E): CB 28.700 28.700 29.718 -1.018 RESID 67 (E): H 8.240 8.240 7.839 0.401 RESID 68 (C): N 119.100 119.100 119.167 -0.067 RESID 68 (C): HA 4.080 4.080 4.145 -0.065 RESID 68 (C): C 177.900 177.900 177.224 0.676 RESID 68 (C): CA 60.600 60.600 63.106 -2.506 RESID 68 (C): CB 39.000 39.000 26.688 12.312 RESID 68 (C): H 7.580 7.580 7.727 -0.147 RESID 69 (L): N 122.000 122.000 117.717 4.283 RESID 69 (L): HA 3.700 3.700 4.054 -0.354 RESID 69 (L): C 179.300 179.300 179.054 0.246 RESID 69 (L): CA 57.600 57.600 56.731 0.869 RESID 69 (L): CB 41.000 41.000 40.873 0.127 RESID 69 (L): H 8.090 8.090 7.431 0.659 RESID 70 (R): N 117.400 117.400 119.607 -2.207 RESID 70 (R): HA 4.010 4.010 3.893 0.117 RESID 70 (R): C 178.500 178.500 177.925 0.575 RESID 70 (R): CA 58.700 58.700 58.851 -0.151 RESID 70 (R): CB 30.100 30.100 30.110 -0.010 RESID 70 (R): H 7.600 7.600 7.292 0.308 RESID 71 (Q): N 115.800 115.800 114.540 1.260 RESID 71 (Q): HA 4.290 4.290 4.453 -0.163 RESID 71 (Q): C 176.200 176.200 175.394 0.806 RESID 71 (Q): CA 56.400 56.400 56.237 0.163 RESID 71 (Q): CB 29.200 29.200 30.188 -0.988 RESID 71 (Q): H 7.580 7.580 7.600 -0.020 RESID 72 (N): N 118.600 118.600 118.142 0.458 RESID 72 (N): HA 4.990 4.990 4.937 0.053 RESID 72 (N): C 174.800 174.800 175.213 -0.413 RESID 72 (N): CA 53.000 53.000 52.923 0.077 RESID 72 (N): CB 39.800 39.800 38.852 0.948 RESID 72 (N): H 7.750 7.750 7.805 -0.055 RESID 73 (E): N 120.200 120.200 121.947 -1.747 RESID 73 (E): HA 3.960 3.960 3.905 0.055 RESID 73 (E): C 176.800 176.800 176.800 0.000 RESID 73 (E): CA 59.200 59.200 59.400 -0.200 RESID 73 (E): CB 29.100 29.100 29.227 -0.127 RESID 73 (E): H 7.950 7.950 8.058 -0.108 RESID 74 (A): N 119.200 119.200 120.536 -1.336 RESID 74 (A): HA 4.360 4.360 4.454 -0.094 RESID 74 (A): C 175.400 175.400 177.068 -1.668 RESID 74 (A): CA 52.100 52.100 51.729 0.371 RESID 74 (A): CB 18.200 18.200 18.084 0.116 RESID 74 (A): H 8.320 8.320 8.026 0.294 RESID 75 (A): N 124.400 124.400 122.665 1.735 RESID 75 (A): HA 4.380 4.380 4.621 -0.241 RESID 75 (A): C 177.200 177.200 177.950 -0.750 RESID 75 (A): CA 51.400 51.400 51.447 -0.047 RESID 75 (A): CB 18.000 18.000 19.647 -1.647 RESID 75 (A): H 7.900 7.900 7.466 0.434 RESID 76 (V): N 118.400 118.400 118.775 -0.375 RESID 76 (V): HA 3.790 3.790 4.222 -0.432 RESID 76 (V): CA 65.100 65.100 63.774 1.326 RESID 76 (V): CB 31.300 31.300 30.679 0.621 RESID 76 (V): H 8.100 8.100 8.305 -0.205 RESID 77 (G): C 175.900 175.900 175.532 0.368 RESID 77 (G): CA 46.400 46.400 46.278 0.122 RESID 78 (N): N 119.300 119.300 118.747 0.553 RESID 78 (N): HA 4.600 4.600 4.832 -0.232 RESID 78 (N): C 176.700 176.700 175.406 1.294 RESID 78 (N): CA 54.500 54.500 54.081 0.419 RESID 78 (N): CB 37.300 37.300 39.671 -2.371 RESID 78 (N): H 8.200 8.200 7.796 0.404 RESID 79 (C): N 117.200 117.200 116.107 1.093 RESID 79 (C): HA 5.400 5.400 4.749 0.651 RESID 79 (C): C 175.800 175.800 173.353 2.447 RESID 79 (C): CA 53.500 53.500 57.399 -3.899 RESID 79 (C): CB 39.300 39.300 29.328 9.973 RESID 79 (C): H 8.330 8.330 8.093 0.237 RESID 80 (A): N 125.000 125.000 125.091 -0.091 RESID 80 (A): HA 4.150 4.150 4.780 -0.630 RESID 80 (A): C 179.900 179.900 177.447 2.453 RESID 80 (A): CA 56.200 56.200 52.047 4.153 RESID 80 (A): CB 18.200 18.200 19.206 -1.006 RESID 80 (A): H 7.700 7.700 8.537 -0.837 RESID 81 (E): N 118.900 118.900 120.009 -1.109 RESID 81 (E): HA 3.950 3.950 3.846 0.103 RESID 81 (E): CA 59.000 59.000 58.859 0.141 RESID 81 (E): CB 28.900 28.900 28.910 -0.010 RESID 81 (E): H 8.920 8.920 8.956 -0.036 RESID 82 (H): C 178.500 178.500 176.567 1.933 RESID 82 (H): CA 56.100 56.100 57.380 -1.280 RESID 83 (M): N 118.800 118.800 118.770 0.030 RESID 83 (M): C 177.200 177.200 178.439 -1.239 RESID 83 (M): CA 58.900 58.900 58.800 0.100 RESID 83 (M): CB 31.300 31.300 32.356 -1.056 RESID 83 (M): H 7.460 7.460 7.383 0.077 RESID 84 (R): N 119.500 119.500 118.683 0.817 RESID 84 (R): HA 3.910 3.910 4.135 -0.225 RESID 84 (R): C 178.600 178.600 178.973 -0.373 RESID 84 (R): CA 59.900 59.900 58.527 1.373 RESID 84 (R): CB 29.500 29.500 29.640 -0.140 RESID 84 (R): H 8.220 8.220 7.654 0.566 RESID 85 (R): N 117.900 117.900 119.575 -1.675 RESID 85 (R): HA 3.920 3.920 4.119 -0.199 RESID 85 (R): C 179.700 179.700 178.646 1.054 RESID 85 (R): CA 59.500 59.500 57.950 1.550 RESID 85 (R): CB 30.000 30.000 29.255 0.745 RESID 85 (R): H 8.100 8.100 8.353 -0.253 RESID 86 (F): N 119.700 119.700 120.816 -1.116 RESID 86 (F): HA 4.350 4.350 4.404 -0.054 RESID 86 (F): C 175.600 175.600 177.127 -1.527 RESID 86 (F): CA 61.100 61.100 61.395 -0.295 RESID 86 (F): CB 37.800 37.800 39.462 -1.662 RESID 86 (F): H 7.930 7.930 7.916 0.014 RESID 87 (L): N 120.400 120.400 119.222 1.178 RESID 87 (L): HA 3.710 3.710 4.175 -0.465 RESID 87 (L): C 179.200 179.200 178.664 0.536 RESID 87 (L): CA 57.700 57.700 57.013 0.687 RESID 87 (L): CB 40.300 40.300 42.162 -1.862 RESID 87 (L): H 8.640 8.640 7.571 1.069 RESID 88 (Q): N 118.200 118.200 119.167 -0.967 RESID 88 (Q): HA 4.040 4.040 4.185 -0.145 RESID 88 (Q): C 178.000 178.000 178.421 -0.421 RESID 88 (Q): CA 58.700 58.700 59.112 -0.412 RESID 88 (Q): CB 28.000 28.000 28.573 -0.573 RESID 88 (Q): H 8.380 8.380 8.530 -0.150 RESID 89 (C): N 119.000 119.000 117.591 1.409 RESID 89 (C): HA 4.050 4.050 4.400 -0.350 RESID 89 (C): C 176.600 176.600 177.243 -0.643 RESID 89 (C): CA 60.100 60.100 61.705 -1.605 RESID 89 (C): CB 39.500 39.500 25.872 13.629 RESID 89 (C): H 7.390 7.390 7.748 -0.358 RESID 90 (A): N 122.900 122.900 122.216 0.684 RESID 90 (A): HA 3.910 3.910 4.064 -0.154 RESID 90 (A): C 179.200 179.200 178.894 0.306 RESID 90 (A): CA 54.700 54.700 54.612 0.088 RESID 90 (A): CB 17.800 17.800 18.125 -0.325 RESID 90 (A): H 8.410 8.410 7.610 0.800 RESID 91 (E): N 115.800 115.800 119.228 -3.428 RESID 91 (E): HA 4.150 4.150 4.007 0.143 RESID 91 (E): C 177.400 177.400 178.625 -1.225 RESID 91 (E): CA 57.900 57.900 58.532 -0.632 RESID 91 (E): CB 29.400 29.400 29.562 -0.162 RESID 91 (E): H 7.880 7.880 7.764 0.116 RESID 92 (Q): N 115.500 115.500 118.088 -2.588 RESID 92 (Q): HA 4.290 4.290 4.046 0.244 RESID 92 (Q): C 176.600 176.600 176.244 0.356 RESID 92 (Q): CA 56.300 56.300 58.062 -1.762 RESID 92 (Q): CB 28.900 28.900 29.260 -0.360 RESID 92 (Q): H 7.450 7.450 7.856 -0.406 N HA C CA CB H RESID 13 (G): -1.232 ----- 1.478 3.013 ----- -0.782 RESID 14 (R): 2.839 -0.101 2.096 0.567 -0.122 0.349 RESID 15 (E): 2.850 -0.440 -0.430 2.942 -1.556 1.408 RESID 16 (L): -2.595 ----- ----- 1.898 ----- 0.064 RESID 17 (E): ----- -0.437 -1.583 0.464 -0.026 ----- RESID 18 (Q): -2.092 -0.153 -0.482 0.176 -0.590 0.866 RESID 19 (Y): 0.111 -0.473 -1.144 1.437 0.271 -0.733 RESID 20 (G): -1.757 ----- 0.813 0.212 ----- 0.427 RESID 21 (Q): -1.050 -0.047 -0.186 -0.965 -1.018 0.455 RESID 22 (C): 2.542 0.032 -2.049 -2.916 13.569 -0.323 RESID 23 (V): 1.638 -0.239 -0.436 0.668 -1.642 0.435 RESID 24 (A): -4.674 -0.040 -0.424 -0.371 -0.977 -0.334 RESID 25 (A): -4.881 0.178 -0.064 -1.246 -0.494 -0.823 RESID 26 (K): 5.422 ----- ----- 5.154 -2.720 -0.011 RESID 27 (P): ----- -0.070 -1.243 0.475 -0.362 ----- RESID 28 (E): -3.596 0.181 -1.938 -0.993 1.349 -0.084 RESID 29 (S): -4.854 0.280 0.680 -1.816 1.173 -0.549 RESID 30 (W): 1.175 ----- 0.003 -0.418 0.432 0.134 RESID 31 (Q): 5.466 0.409 -1.508 2.015 -2.497 0.659 RESID 32 (R): -3.447 0.284 0.969 -1.740 1.190 -0.062 RESID 33 (D): -0.798 -0.418 0.404 -0.146 -1.016 0.631 RESID 34 (C): -5.179 0.716 1.497 -4.848 14.322 0.678 RESID 35 (H): -0.131 -0.055 0.998 1.871 -0.280 -0.555 RESID 36 (Y): -0.491 -0.029 0.173 -0.763 -1.905 0.334 RESID 37 (L): 3.358 0.115 0.602 -1.484 0.998 -1.089 RESID 38 (K): 5.746 ----- 0.719 0.615 -0.531 0.412 RESID 39 (M): 0.253 -0.348 0.869 -0.334 -2.864 0.549 RESID 40 (S): -0.954 -0.083 0.845 0.225 -1.076 -0.358 RESID 41 (I): 3.252 -0.334 0.416 1.909 0.657 -0.869 RESID 42 (A): 0.359 0.106 0.117 -0.208 -1.031 -0.347 RESID 43 (Q): 0.785 -0.146 0.405 -0.051 -0.504 0.622 RESID 44 (C): -0.324 -0.152 -0.648 -2.837 13.175 -0.284 RESID 45 (T): -0.376 ----- -0.072 0.788 0.550 0.917 RESID 46 (S): -3.025 0.069 0.128 -0.518 -0.012 0.084 RESID 47 (S): 0.819 -0.054 ----- 0.269 -0.060 -0.574 RESID 52 (R): ----- 0.607 1.367 1.345 ----- ----- RESID 53 (Q): -0.532 ----- -3.416 1.528 ----- -0.213 RESID 54 (I): 3.252 -0.412 0.717 2.691 0.659 -0.098 RESID 55 (R): -0.021 0.662 0.895 1.786 2.375 0.438 RESID 56 (Q): -2.562 ----- 1.078 -0.093 0.594 0.123 RESID 57 (A): 1.806 -0.005 1.218 0.658 -0.313 1.013 RESID 58 (C): -2.962 0.668 0.807 -6.853 14.702 0.597 RESID 59 (A): -3.550 -0.184 0.701 3.261 -1.327 -0.948 RESID 60 (Q): -5.209 0.357 ----- 0.539 -2.193 0.200 RESID 61 (P): ----- ----- 0.839 0.060 -0.242 ----- RESID 62 (F): 0.619 -0.046 -0.480 1.855 -0.312 0.401 RESID 63 (E): -0.800 0.343 0.888 -0.285 -1.182 0.386 RESID 64 (A): -1.923 -0.093 0.934 -0.335 -0.219 0.748 RESID 65 (F): 0.917 0.234 -1.724 -0.456 -0.950 0.002 RESID 66 (E): 0.760 0.990 -0.076 1.256 0.558 0.339 RESID 67 (E): -0.160 -0.081 -0.740 0.226 -1.018 0.401 RESID 68 (C): -0.067 -0.065 0.676 -2.506 12.312 -0.147 RESID 69 (L): 4.283 -0.354 0.246 0.869 0.127 0.659 RESID 70 (R): -2.207 0.117 0.575 -0.151 -0.010 0.308 RESID 71 (Q): 1.260 -0.163 0.806 0.163 -0.988 -0.020 RESID 72 (N): 0.458 0.053 -0.413 0.077 0.948 -0.055 RESID 73 (E): -1.747 0.055 0.000 -0.200 -0.127 -0.108 RESID 74 (A): -1.336 -0.094 -1.668 0.371 0.116 0.294 RESID 75 (A): 1.735 -0.241 -0.750 -0.047 -1.647 0.434 RESID 76 (V): -0.375 -0.432 ----- 1.326 0.621 -0.205 RESID 77 (G): ----- ----- 0.368 0.122 ----- ----- RESID 78 (N): 0.553 -0.232 1.294 0.419 -2.371 0.404 RESID 79 (C): 1.093 0.651 2.447 -3.899 9.973 0.237 RESID 80 (A): -0.091 -0.630 2.453 4.153 -1.006 -0.837 RESID 81 (E): -1.109 0.103 ----- 0.141 -0.010 -0.036 RESID 82 (H): ----- ----- 1.933 -1.280 ----- ----- RESID 83 (M): 0.030 ----- -1.239 0.100 -1.056 0.077 RESID 84 (R): 0.817 -0.225 -0.373 1.373 -0.140 0.566 RESID 85 (R): -1.675 -0.199 1.054 1.550 0.745 -0.253 RESID 86 (F): -1.116 -0.054 -1.527 -0.295 -1.662 0.014 RESID 87 (L): 1.178 -0.465 0.536 0.687 -1.862 1.069 RESID 88 (Q): -0.967 -0.145 -0.421 -0.412 -0.573 -0.150 RESID 89 (C): 1.409 -0.350 -0.643 -1.605 13.629 -0.358 RESID 90 (A): 0.684 -0.154 0.306 0.088 -0.325 0.800 RESID 91 (E): -3.428 0.143 -1.225 -0.632 -0.162 0.116 RESID 92 (Q): -2.588 0.244 0.356 -1.762 -0.360 -0.406 DATA CS_STAT_INFO N RMS: 2.469 ppm Count: 71 Average Difference: 0.281 +/- 2.470 ppm DATA CS_STAT_INFO HA RMS: 0.328 ppm Count: 65 Average Difference: 0.020 +/- 0.330 ppm DATA CS_STAT_INFO C RMS: 1.105 ppm Count: 71 Average Difference: -0.126 +/- 1.106 ppm DATA CS_STAT_INFO CA RMS: 1.892 ppm Count: 77 Average Difference: -0.049 +/- 1.904 ppm DATA CS_STAT_INFO CB RMS: 4.361 ppm Count: 70 Average Difference: -0.994 +/- 4.277 ppm DATA CS_STAT_INFO HN RMS: 0.531 ppm Count: 71 Average Difference: -0.094 +/- 0.526 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 12 (C): N 117.500 117.500 124.731 -7.231 RESID 12 (C): C 175.500 175.500 174.926 0.574 RESID 12 (C): CA 53.700 53.700 57.770 -4.069 RESID 12 (C): CB 36.700 36.700 29.389 7.311 RESID 12 (C): H 8.280 8.280 7.826 0.454 RESID 13 (G): N 108.700 108.700 110.363 -1.663 RESID 13 (G): C 176.600 176.600 174.988 1.612 RESID 13 (G): CA 47.900 47.900 46.133 1.767 RESID 13 (G): H 8.080 8.080 8.776 -0.696 RESID 14 (R): N 123.300 123.300 121.362 1.938 RESID 14 (R): HA 3.960 3.960 3.960 0.000 RESID 14 (R): C 179.300 179.300 177.524 1.776 RESID 14 (R): CA 59.200 59.200 57.874 1.325 RESID 14 (R): CB 29.100 29.100 28.864 0.235 RESID 14 (R): H 8.630 8.630 8.263 0.367 RESID 15 (E): N 121.900 121.900 120.162 1.738 RESID 15 (E): HA 4.170 4.170 4.059 0.111 RESID 15 (E): C 177.900 177.900 178.266 -0.366 RESID 15 (E): CA 61.100 61.100 59.474 1.626 RESID 15 (E): CB 28.200 28.200 29.251 -1.051 RESID 15 (E): H 9.670 9.670 8.302 1.369 RESID 16 (L): N 119.400 119.400 120.538 -1.138 RESID 16 (L): CA 59.900 59.900 58.010 1.890 RESID 16 (L): H 8.090 8.090 7.695 0.395 RESID 17 (E): HA 3.680 3.680 3.848 -0.168 RESID 17 (E): C 177.200 177.200 178.873 -1.673 RESID 17 (E): CA 59.300 59.300 59.784 -0.484 RESID 17 (E): CB 29.000 29.000 29.741 -0.741 RESID 18 (Q): N 118.500 118.500 118.995 -0.495 RESID 18 (Q): HA 4.040 4.040 4.065 -0.025 RESID 18 (Q): C 177.200 177.200 178.214 -1.014 RESID 18 (Q): CA 59.000 59.000 58.984 0.016 RESID 18 (Q): CB 28.700 28.700 28.686 0.015 RESID 18 (Q): H 8.560 8.560 7.798 0.762 RESID 19 (Y): N 120.700 120.700 120.363 0.337 RESID 19 (Y): HA 4.280 4.280 4.407 -0.127 RESID 19 (Y): C 176.600 176.600 178.095 -1.495 RESID 19 (Y): CA 62.100 62.100 60.712 1.388 RESID 19 (Y): CB 38.900 38.900 38.184 0.717 RESID 19 (Y): H 8.120 8.120 8.916 -0.796 RESID 20 (G): N 105.600 105.600 105.596 0.004 RESID 20 (G): C 176.700 176.700 176.030 0.670 RESID 20 (G): CA 47.100 47.100 46.696 0.404 RESID 20 (G): H 8.390 8.390 8.156 0.234 RESID 21 (Q): N 120.300 120.300 121.890 -1.590 RESID 21 (Q): HA 4.050 4.050 4.174 -0.124 RESID 21 (Q): C 178.000 178.000 178.278 -0.278 RESID 21 (Q): CA 58.600 58.600 58.991 -0.391 RESID 21 (Q): CB 27.600 27.600 28.480 -0.880 RESID 21 (Q): H 8.130 8.130 7.565 0.565 RESID 22 (C): N 121.500 121.500 118.553 2.947 RESID 22 (C): HA 4.280 4.280 4.519 -0.239 RESID 22 (C): C 175.400 175.400 177.603 -2.203 RESID 22 (C): CA 60.600 60.600 62.854 -2.254 RESID 22 (C): CB 39.900 39.900 26.401 13.499 RESID 22 (C): H 7.610 7.610 8.147 -0.537 RESID 23 (V): N 119.900 119.900 118.467 1.433 RESID 23 (V): HA 3.790 3.790 4.183 -0.393 RESID 23 (V): C 177.100 177.100 177.176 -0.076 RESID 23 (V): CA 65.900 65.900 64.864 1.036 RESID 23 (V): CB 29.300 29.300 31.750 -2.450 RESID 23 (V): H 8.040 8.040 7.335 0.705 RESID 24 (A): N 117.400 117.400 122.091 -4.691 RESID 24 (A): HA 4.100 4.100 4.095 0.005 RESID 24 (A): C 178.600 178.600 178.941 -0.341 RESID 24 (A): CA 54.100 54.100 54.530 -0.430 RESID 24 (A): CB 17.900 17.900 18.569 -0.669 RESID 24 (A): H 7.430 7.430 7.520 -0.090 RESID 25 (A): N 116.100 116.100 121.032 -4.932 RESID 25 (A): HA 4.330 4.330 4.147 0.183 RESID 25 (A): C 178.100 178.100 178.043 0.057 RESID 25 (A): CA 52.600 52.600 53.946 -1.346 RESID 25 (A): CB 19.100 19.100 19.498 -0.398 RESID 25 (A): H 7.120 7.120 8.029 -0.909 RESID 26 (K): N 119.200 119.200 113.737 5.463 RESID 26 (K): CA 58.700 58.700 53.671 5.029 RESID 26 (K): CB 32.100 32.100 34.666 -2.566 RESID 26 (K): H 7.560 7.560 7.366 0.194 RESID 27 (P): HA 4.210 4.210 4.340 -0.130 RESID 27 (P): C 177.000 177.000 178.433 -1.433 RESID 27 (P): CA 65.900 65.900 65.454 0.446 RESID 27 (P): CB 31.600 31.600 32.105 -0.505 RESID 28 (E): N 114.600 114.600 118.116 -3.516 RESID 28 (E): HA 4.450 4.450 4.330 0.120 RESID 28 (E): C 176.100 176.100 178.599 -2.499 RESID 28 (E): CA 57.200 57.200 58.100 -0.900 RESID 28 (E): CB 29.600 29.600 28.962 0.638 RESID 28 (E): H 8.770 8.770 8.626 0.144 RESID 29 (S): N 111.000 111.000 114.944 -3.944 RESID 29 (S): HA 4.510 4.510 4.291 0.219 RESID 29 (S): C 176.600 176.600 175.694 0.906 RESID 29 (S): CA 58.500 58.500 61.078 -2.578 RESID 29 (S): CB 63.800 63.800 62.671 1.129 RESID 29 (S): H 7.750 7.750 8.349 -0.599 RESID 30 (W): N 125.000 125.000 124.135 0.865 RESID 30 (W): C 177.200 177.200 177.713 -0.513 RESID 30 (W): CA 60.000 60.000 61.288 -1.288 RESID 30 (W): CB 29.500 29.500 28.752 0.748 RESID 30 (W): H 7.820 7.820 7.634 0.186 RESID 31 (Q): N 123.600 123.600 114.776 8.824 RESID 31 (Q): HA 4.450 4.450 3.771 0.679 RESID 31 (Q): C 176.800 176.800 177.111 -0.311 RESID 31 (Q): CA 59.900 59.900 57.735 2.165 RESID 31 (Q): CB 26.500 26.500 28.542 -2.042 RESID 31 (Q): H 8.240 8.240 7.438 0.802 RESID 32 (R): N 115.900 115.900 118.277 -2.377 RESID 32 (R): HA 4.280 4.280 3.885 0.395 RESID 32 (R): C 178.900 178.900 178.036 0.864 RESID 32 (R): CA 57.400 57.400 58.735 -1.335 RESID 32 (R): CB 31.300 31.300 30.324 0.976 RESID 32 (R): H 7.450 7.450 7.295 0.155 RESID 33 (D): N 117.700 117.700 119.379 -1.679 RESID 33 (D): HA 4.140 4.140 4.508 -0.368 RESID 33 (D): C 177.600 177.600 177.169 0.431 RESID 33 (D): CA 57.200 57.200 56.420 0.780 RESID 33 (D): CB 40.900 40.900 41.153 -0.253 RESID 33 (D): H 8.760 8.760 8.408 0.352 RESID 34 (C): N 113.300 113.300 115.682 -2.382 RESID 34 (C): HA 5.400 5.400 4.840 0.560 RESID 34 (C): C 175.800 175.800 174.418 1.382 RESID 34 (C): CA 53.100 53.100 56.806 -3.706 RESID 34 (C): CB 39.500 39.500 25.976 13.524 RESID 34 (C): H 8.260 8.260 7.718 0.542 RESID 35 (H): N 124.200 124.200 125.144 -0.944 RESID 35 (H): HA 4.350 4.350 4.328 0.022 RESID 35 (H): C 177.400 177.400 176.036 1.364 RESID 35 (H): CA 61.000 61.000 58.654 2.346 RESID 35 (H): CB 30.600 30.600 30.953 -0.353 RESID 35 (H): H 7.520 7.520 8.499 -0.979 RESID 36 (Y): N 117.100 117.100 118.989 -1.889 RESID 36 (Y): HA 4.300 4.300 4.293 0.007 RESID 36 (Y): C 177.700 177.700 177.168 0.532 RESID 36 (Y): CA 60.600 60.600 61.129 -0.529 RESID 36 (Y): CB 36.200 36.200 38.256 -2.056 RESID 36 (Y): H 8.930 8.930 8.595 0.335 RESID 37 (L): N 122.000 122.000 117.257 4.743 RESID 37 (L): HA 4.170 4.170 4.152 0.018 RESID 37 (L): C 179.400 179.400 178.858 0.542 RESID 37 (L): CA 56.500 56.500 56.949 -0.449 RESID 37 (L): CB 42.400 42.400 40.829 1.571 RESID 37 (L): H 6.940 6.940 8.268 -1.328 RESID 38 (K): N 125.300 125.300 120.483 4.817 RESID 38 (K): C 179.600 179.600 178.375 1.225 RESID 38 (K): CA 59.600 59.600 58.873 0.727 RESID 38 (K): CB 31.000 31.000 32.773 -1.773 RESID 38 (K): H 7.880 7.880 7.276 0.604 RESID 39 (M): N 117.600 117.600 119.717 -2.117 RESID 39 (M): HA 4.120 4.120 4.027 0.093 RESID 39 (M): C 178.900 178.900 178.124 0.776 RESID 39 (M): CA 57.200 57.200 59.262 -2.062 RESID 39 (M): CB 30.000 30.000 32.495 -2.495 RESID 39 (M): H 8.090 8.090 7.573 0.517 RESID 40 (S): N 115.900 115.900 114.663 1.237 RESID 40 (S): HA 4.290 4.290 4.063 0.227 RESID 40 (S): C 177.400 177.400 176.555 0.845 RESID 40 (S): CA 61.700 61.700 61.749 -0.049 RESID 40 (S): CB 62.500 62.500 62.832 -0.332 RESID 40 (S): H 7.600 7.600 7.916 -0.316 RESID 41 (I): N 121.900 121.900 120.206 1.694 RESID 41 (I): HA 3.540 3.540 3.873 -0.333 RESID 41 (I): C 177.500 177.500 177.835 -0.335 RESID 41 (I): CA 66.100 66.100 62.196 3.904 RESID 41 (I): CB 37.900 37.900 36.609 1.291 RESID 41 (I): H 7.540 7.540 7.442 0.098 RESID 42 (A): N 122.600 122.600 121.022 1.578 RESID 42 (A): HA 4.180 4.180 4.417 -0.237 RESID 42 (A): C 180.200 180.200 179.315 0.885 RESID 42 (A): CA 54.800 54.800 54.062 0.738 RESID 42 (A): CB 17.300 17.300 18.439 -1.139 RESID 42 (A): H 7.420 7.420 7.852 -0.432 RESID 43 (Q): N 118.400 118.400 118.428 -0.028 RESID 43 (Q): HA 3.970 3.970 4.104 -0.134 RESID 43 (Q): C 178.500 178.500 178.571 -0.071 RESID 43 (Q): CA 58.700 58.700 58.650 0.050 RESID 43 (Q): CB 27.800 27.800 29.037 -1.237 RESID 43 (Q): H 8.290 8.290 7.691 0.599 RESID 44 (C): N 119.500 119.500 115.943 3.557 RESID 44 (C): HA 4.090 4.090 4.319 -0.229 RESID 44 (C): C 176.500 176.500 176.827 -0.327 RESID 44 (C): CA 60.300 60.300 60.750 -0.450 RESID 44 (C): CB 39.900 39.900 25.783 14.117 RESID 44 (C): H 7.590 7.590 7.733 -0.143 RESID 45 (T): N 113.000 113.000 116.342 -3.342 RESID 45 (T): C 175.900 175.900 176.279 -0.379 RESID 45 (T): CA 65.400 65.400 64.153 1.247 RESID 45 (T): CB 68.800 68.800 67.854 0.946 RESID 45 (T): H 8.810 8.810 7.723 1.087 RESID 46 (S): N 113.200 113.200 116.769 -3.569 RESID 46 (S): HA 4.380 4.380 4.201 0.179 RESID 46 (S): C 175.600 175.600 175.164 0.436 RESID 46 (S): CA 60.000 60.000 60.067 -0.067 RESID 46 (S): CB 63.900 63.900 62.972 0.928 RESID 46 (S): H 7.890 7.890 7.906 -0.016 RESID 47 (S): N 114.100 114.100 114.640 -0.540 RESID 47 (S): HA 4.390 4.390 4.293 0.097 RESID 47 (S): CA 59.100 59.100 60.346 -1.246 RESID 47 (S): CB 64.800 64.800 63.398 1.402 RESID 47 (S): H 7.770 7.770 7.718 0.052 RESID 52 (R): HA 4.590 4.590 4.180 0.410 RESID 52 (R): C 178.500 178.500 178.133 0.367 RESID 52 (R): CA 60.000 60.000 58.166 1.834 RESID 53 (Q): N 117.700 117.700 119.703 -2.003 RESID 53 (Q): C 175.000 175.000 178.423 -3.423 RESID 53 (Q): CA 60.200 60.200 59.588 0.612 RESID 53 (Q): H 8.110 8.110 8.525 -0.415 RESID 54 (I): N 121.200 121.200 118.135 3.065 RESID 54 (I): HA 3.320 3.320 3.834 -0.514 RESID 54 (I): C 178.700 178.700 178.238 0.462 RESID 54 (I): CA 66.000 66.000 64.026 1.974 RESID 54 (I): CB 37.700 37.700 36.324 1.377 RESID 54 (I): H 7.820 7.820 8.206 -0.386 RESID 55 (R): N 118.900 118.900 118.644 0.256 RESID 55 (R): HA 4.310 4.310 4.160 0.150 RESID 55 (R): C 178.600 178.600 178.491 0.109 RESID 55 (R): CA 59.900 59.900 58.370 1.530 RESID 55 (R): CB 31.500 31.500 29.651 1.849 RESID 55 (R): H 8.250 8.250 7.631 0.619 RESID 56 (Q): N 115.800 115.800 118.461 -2.661 RESID 56 (Q): C 178.100 178.100 176.217 1.883 RESID 56 (Q): CA 58.000 58.000 58.236 -0.236 RESID 56 (Q): CB 28.800 28.800 28.658 0.142 RESID 56 (Q): H 7.920 7.920 7.807 0.113 RESID 57 (A): N 121.600 121.600 119.975 1.625 RESID 57 (A): HA 4.180 4.180 4.514 -0.334 RESID 57 (A): C 179.600 179.600 177.434 2.166 RESID 57 (A): CA 54.500 54.500 51.245 3.255 RESID 57 (A): CB 18.900 18.900 19.199 -0.299 RESID 57 (A): H 8.490 8.490 7.449 1.041 RESID 58 (C): N 114.000 114.000 118.697 -4.697 RESID 58 (C): HA 5.130 5.130 4.321 0.809 RESID 58 (C): C 175.000 175.000 176.099 -1.099 RESID 58 (C): CA 52.700 52.700 58.256 -5.556 RESID 58 (C): CB 39.800 39.800 26.300 13.500 RESID 58 (C): H 8.370 8.370 7.708 0.662 RESID 59 (A): N 124.900 124.900 127.595 -2.695 RESID 59 (A): HA 4.270 4.270 4.224 0.046 RESID 59 (A): C 179.200 179.200 178.737 0.463 RESID 59 (A): CA 56.500 56.500 53.914 2.586 RESID 59 (A): CB 18.800 18.800 19.585 -0.785 RESID 59 (A): H 7.200 7.200 8.444 -1.244 RESID 60 (Q): N 115.800 115.800 119.223 -3.423 RESID 60 (Q): HA 4.480 4.480 4.129 0.351 RESID 60 (Q): CA 61.200 61.200 60.636 0.564 RESID 60 (Q): CB 24.700 24.700 26.813 -2.113 RESID 60 (Q): H 9.040 9.040 8.679 0.361 RESID 61 (P): C 179.700 179.700 178.270 1.430 RESID 61 (P): CA 65.600 65.600 65.088 0.512 RESID 61 (P): CB 30.800 30.800 31.127 -0.327 RESID 62 (F): N 120.500 120.500 119.505 0.995 RESID 62 (F): HA 4.280 4.280 4.403 -0.123 RESID 62 (F): C 176.400 176.400 177.232 -0.832 RESID 62 (F): CA 62.400 62.400 60.425 1.975 RESID 62 (F): CB 38.600 38.600 39.644 -1.044 RESID 62 (F): H 8.500 8.500 7.310 1.190 RESID 63 (E): N 120.200 120.200 120.263 -0.063 RESID 63 (E): HA 4.030 4.030 4.172 -0.142 RESID 63 (E): C 179.300 179.300 178.721 0.579 RESID 63 (E): CA 59.200 59.200 59.453 -0.253 RESID 63 (E): CB 28.500 28.500 29.804 -1.304 RESID 63 (E): H 8.900 8.900 8.450 0.450 RESID 64 (A): N 120.600 120.600 120.895 -0.295 RESID 64 (A): HA 3.870 3.870 4.084 -0.214 RESID 64 (A): C 180.500 180.500 178.382 2.118 RESID 64 (A): CA 54.700 54.700 54.870 -0.170 RESID 64 (A): CB 18.100 18.100 18.477 -0.377 RESID 64 (A): H 8.150 8.150 7.701 0.449 RESID 65 (F): N 120.000 120.000 118.019 1.981 RESID 65 (F): HA 4.320 4.320 4.414 -0.094 RESID 65 (F): C 175.400 175.400 176.398 -0.998 RESID 65 (F): CA 59.800 59.800 59.572 0.228 RESID 65 (F): CB 38.000 38.000 39.878 -1.878 RESID 65 (F): H 7.810 7.810 7.581 0.229 RESID 66 (E): N 119.400 119.400 119.757 -0.357 RESID 66 (E): HA 4.170 4.170 3.487 0.683 RESID 66 (E): C 178.800 178.800 178.835 -0.035 RESID 66 (E): CA 60.200 60.200 58.838 1.362 RESID 66 (E): CB 29.100 29.100 28.879 0.221 RESID 66 (E): H 8.330 8.330 8.070 0.260 RESID 67 (E): N 118.600 118.600 119.897 -1.297 RESID 67 (E): HA 3.970 3.970 4.097 -0.127 RESID 67 (E): C 177.700 177.700 178.461 -0.761 RESID 67 (E): CA 58.800 58.800 59.257 -0.457 RESID 67 (E): CB 28.700 28.700 29.752 -1.052 RESID 67 (E): H 8.240 8.240 8.012 0.228 RESID 68 (C): N 119.100 119.100 118.869 0.231 RESID 68 (C): HA 4.080 4.080 4.236 -0.156 RESID 68 (C): C 177.900 177.900 177.173 0.727 RESID 68 (C): CA 60.600 60.600 62.181 -1.581 RESID 68 (C): CB 39.000 39.000 26.599 12.401 RESID 68 (C): H 7.580 7.580 7.655 -0.075 RESID 69 (L): N 122.000 122.000 117.956 4.044 RESID 69 (L): HA 3.700 3.700 4.121 -0.421 RESID 69 (L): C 179.300 179.300 179.192 0.108 RESID 69 (L): CA 57.600 57.600 56.714 0.886 RESID 69 (L): CB 41.000 41.000 40.896 0.104 RESID 69 (L): H 8.090 8.090 7.391 0.699 RESID 70 (R): N 117.400 117.400 118.295 -0.895 RESID 70 (R): HA 4.010 4.010 3.928 0.082 RESID 70 (R): C 178.500 178.500 178.006 0.494 RESID 70 (R): CA 58.700 58.700 58.988 -0.288 RESID 70 (R): CB 30.100 30.100 30.021 0.079 RESID 70 (R): H 7.600 7.600 7.569 0.031 RESID 71 (Q): N 115.800 115.800 115.043 0.757 RESID 71 (Q): HA 4.290 4.290 4.391 -0.101 RESID 71 (Q): C 176.200 176.200 175.571 0.629 RESID 71 (Q): CA 56.400 56.400 56.273 0.127 RESID 71 (Q): CB 29.200 29.200 30.320 -1.120 RESID 71 (Q): H 7.580 7.580 7.801 -0.221 RESID 72 (N): N 118.600 118.600 117.819 0.781 RESID 72 (N): HA 4.990 4.990 4.889 0.101 RESID 72 (N): C 174.800 174.800 175.121 -0.321 RESID 72 (N): CA 53.000 53.000 53.214 -0.214 RESID 72 (N): CB 39.800 39.800 38.947 0.853 RESID 72 (N): H 7.750 7.750 7.721 0.029 RESID 73 (E): N 120.200 120.200 122.833 -2.633 RESID 73 (E): HA 3.960 3.960 3.957 0.003 RESID 73 (E): C 176.800 176.800 176.539 0.261 RESID 73 (E): CA 59.200 59.200 59.206 -0.006 RESID 73 (E): CB 29.100 29.100 29.820 -0.720 RESID 73 (E): H 7.950 7.950 8.225 -0.275 RESID 74 (A): N 119.200 119.200 120.749 -1.549 RESID 74 (A): HA 4.360 4.360 4.487 -0.127 RESID 74 (A): C 175.400 175.400 177.298 -1.898 RESID 74 (A): CA 52.100 52.100 52.855 -0.755 RESID 74 (A): CB 18.200 18.200 18.592 -0.392 RESID 74 (A): H 8.320 8.320 8.134 0.186 RESID 75 (A): N 124.400 124.400 120.761 3.639 RESID 75 (A): HA 4.380 4.380 4.558 -0.178 RESID 75 (A): C 177.200 177.200 178.353 -1.153 RESID 75 (A): CA 51.400 51.400 51.813 -0.413 RESID 75 (A): CB 18.000 18.000 18.015 -0.015 RESID 75 (A): H 7.900 7.900 7.904 -0.004 RESID 76 (V): N 118.400 118.400 118.190 0.210 RESID 76 (V): HA 3.790 3.790 3.805 -0.015 RESID 76 (V): CA 65.100 65.100 63.071 2.029 RESID 76 (V): CB 31.300 31.300 30.902 0.398 RESID 76 (V): H 8.100 8.100 7.964 0.136 RESID 77 (G): C 175.900 175.900 175.483 0.417 RESID 77 (G): CA 46.400 46.400 47.024 -0.624 RESID 78 (N): N 119.300 119.300 117.000 2.300 RESID 78 (N): HA 4.600 4.600 4.881 -0.281 RESID 78 (N): C 176.700 176.700 174.861 1.839 RESID 78 (N): CA 54.500 54.500 53.049 1.451 RESID 78 (N): CB 37.300 37.300 40.238 -2.938 RESID 78 (N): H 8.200 8.200 7.865 0.335 RESID 79 (C): N 117.200 117.200 117.659 -0.459 RESID 79 (C): HA 5.400 5.400 4.641 0.759 RESID 79 (C): C 175.800 175.800 173.471 2.329 RESID 79 (C): CA 53.500 53.500 57.712 -4.212 RESID 79 (C): CB 39.300 39.300 29.012 10.288 RESID 79 (C): H 8.330 8.330 7.530 0.800 RESID 80 (A): N 125.000 125.000 123.548 1.452 RESID 80 (A): HA 4.150 4.150 4.681 -0.531 RESID 80 (A): C 179.900 179.900 176.811 3.089 RESID 80 (A): CA 56.200 56.200 51.354 4.846 RESID 80 (A): CB 18.200 18.200 21.110 -2.910 RESID 80 (A): H 7.700 7.700 8.202 -0.502 RESID 81 (E): N 118.900 118.900 124.947 -6.047 RESID 81 (E): HA 3.950 3.950 4.557 -0.607 RESID 81 (E): CA 59.000 59.000 58.492 0.508 RESID 81 (E): CB 28.900 28.900 30.078 -1.178 RESID 81 (E): H 8.920 8.920 8.788 0.132 RESID 82 (H): C 178.500 178.500 177.304 1.196 RESID 82 (H): CA 56.100 56.100 58.123 -2.022 RESID 83 (M): N 118.800 118.800 119.077 -0.277 RESID 83 (M): C 177.200 177.200 178.114 -0.914 RESID 83 (M): CA 58.900 58.900 56.711 2.189 RESID 83 (M): CB 31.300 31.300 32.071 -0.771 RESID 83 (M): H 7.460 7.460 8.295 -0.835 RESID 84 (R): N 119.500 119.500 120.660 -1.160 RESID 84 (R): HA 3.910 3.910 4.148 -0.238 RESID 84 (R): C 178.600 178.600 178.190 0.410 RESID 84 (R): CA 59.900 59.900 60.013 -0.113 RESID 84 (R): CB 29.500 29.500 29.978 -0.478 RESID 84 (R): H 8.220 8.220 8.494 -0.274 RESID 85 (R): N 117.900 117.900 117.732 0.168 RESID 85 (R): HA 3.920 3.920 4.137 -0.217 RESID 85 (R): C 179.700 179.700 178.782 0.918 RESID 85 (R): CA 59.500 59.500 58.937 0.563 RESID 85 (R): CB 30.000 30.000 29.637 0.363 RESID 85 (R): H 8.100 8.100 7.461 0.639 RESID 86 (F): N 119.700 119.700 120.007 -0.307 RESID 86 (F): HA 4.350 4.350 4.205 0.145 RESID 86 (F): C 175.600 175.600 176.721 -1.121 RESID 86 (F): CA 61.100 61.100 60.705 0.395 RESID 86 (F): CB 37.800 37.800 39.230 -1.430 RESID 86 (F): H 7.930 7.930 7.392 0.538 RESID 87 (L): N 120.400 120.400 120.030 0.370 RESID 87 (L): HA 3.710 3.710 3.929 -0.219 RESID 87 (L): C 179.200 179.200 178.599 0.601 RESID 87 (L): CA 57.700 57.700 58.063 -0.363 RESID 87 (L): CB 40.300 40.300 41.975 -1.675 RESID 87 (L): H 8.640 8.640 7.893 0.747 RESID 88 (Q): N 118.200 118.200 117.913 0.287 RESID 88 (Q): HA 4.040 4.040 4.008 0.032 RESID 88 (Q): C 178.000 178.000 178.446 -0.446 RESID 88 (Q): CA 58.700 58.700 59.024 -0.324 RESID 88 (Q): CB 28.000 28.000 28.146 -0.146 RESID 88 (Q): H 8.380 8.380 8.646 -0.266 RESID 89 (C): N 119.000 119.000 117.935 1.065 RESID 89 (C): HA 4.050 4.050 4.236 -0.186 RESID 89 (C): C 176.600 176.600 176.636 -0.036 RESID 89 (C): CA 60.100 60.100 60.855 -0.756 RESID 89 (C): CB 39.500 39.500 25.689 13.811 RESID 89 (C): H 7.390 7.390 7.706 -0.316 RESID 90 (A): N 122.900 122.900 123.640 -0.740 RESID 90 (A): HA 3.910 3.910 3.966 -0.056 RESID 90 (A): C 179.200 179.200 178.824 0.376 RESID 90 (A): CA 54.700 54.700 54.484 0.216 RESID 90 (A): CB 17.800 17.800 17.938 -0.138 RESID 90 (A): H 8.410 8.410 7.504 0.906 RESID 91 (E): N 115.800 115.800 117.823 -2.023 RESID 91 (E): HA 4.150 4.150 4.085 0.065 RESID 91 (E): C 177.400 177.400 178.563 -1.163 RESID 91 (E): CA 57.900 57.900 58.074 -0.174 RESID 91 (E): CB 29.400 29.400 29.919 -0.519 RESID 91 (E): H 7.880 7.880 7.773 0.107 RESID 92 (Q): N 115.500 115.500 118.400 -2.900 RESID 92 (Q): HA 4.290 4.290 4.131 0.159 RESID 92 (Q): C 176.600 176.600 176.532 0.068 RESID 92 (Q): CA 56.300 56.300 57.492 -1.192 RESID 92 (Q): CB 28.900 28.900 29.151 -0.251 RESID 92 (Q): H 7.450 7.450 7.797 -0.347 N HA C CA CB H RESID 13 (G): -1.663 ----- 1.612 1.767 ----- -0.696 RESID 14 (R): 1.938 0.000 1.776 1.325 0.235 0.367 RESID 15 (E): 1.738 0.111 -0.366 1.626 -1.051 1.369 RESID 16 (L): -1.138 ----- ----- 1.890 ----- 0.395 RESID 17 (E): ----- -0.168 -1.673 -0.484 -0.741 ----- RESID 18 (Q): -0.495 -0.025 -1.014 0.016 0.015 0.762 RESID 19 (Y): 0.337 -0.127 -1.495 1.388 0.717 -0.796 RESID 20 (G): 0.004 ----- 0.670 0.404 ----- 0.234 RESID 21 (Q): -1.590 -0.124 -0.278 -0.391 -0.880 0.565 RESID 22 (C): 2.947 -0.239 -2.203 -2.254 13.499 -0.537 RESID 23 (V): 1.433 -0.393 -0.076 1.036 -2.450 0.705 RESID 24 (A): -4.691 0.005 -0.341 -0.430 -0.669 -0.090 RESID 25 (A): -4.932 0.183 0.057 -1.346 -0.398 -0.909 RESID 26 (K): 5.463 ----- ----- 5.029 -2.566 0.194 RESID 27 (P): ----- -0.130 -1.433 0.446 -0.505 ----- RESID 28 (E): -3.516 0.120 -2.499 -0.900 0.638 0.144 RESID 29 (S): -3.944 0.219 0.906 -2.578 1.129 -0.599 RESID 30 (W): 0.865 ----- -0.513 -1.288 0.748 0.186 RESID 31 (Q): 8.824 0.679 -0.311 2.165 -2.042 0.802 RESID 32 (R): -2.377 0.395 0.864 -1.335 0.976 0.155 RESID 33 (D): -1.679 -0.368 0.431 0.780 -0.253 0.352 RESID 34 (C): -2.382 0.560 1.382 -3.706 13.524 0.542 RESID 35 (H): -0.944 0.022 1.364 2.346 -0.353 -0.979 RESID 36 (Y): -1.889 0.007 0.532 -0.529 -2.056 0.335 RESID 37 (L): 4.743 0.018 0.542 -0.449 1.571 -1.328 RESID 38 (K): 4.817 ----- 1.225 0.727 -1.773 0.604 RESID 39 (M): -2.117 0.093 0.776 -2.062 -2.495 0.517 RESID 40 (S): 1.237 0.227 0.845 -0.049 -0.332 -0.316 RESID 41 (I): 1.694 -0.333 -0.335 3.904 1.291 0.098 RESID 42 (A): 1.578 -0.237 0.885 0.738 -1.139 -0.432 RESID 43 (Q): -0.028 -0.134 -0.071 0.050 -1.237 0.599 RESID 44 (C): 3.557 -0.229 -0.327 -0.450 14.117 -0.143 RESID 45 (T): -3.342 ----- -0.379 1.247 0.946 1.087 RESID 46 (S): -3.569 0.179 0.436 -0.067 0.928 -0.016 RESID 47 (S): -0.540 0.097 ----- -1.246 1.402 0.052 RESID 52 (R): ----- 0.410 0.367 1.834 ----- ----- RESID 53 (Q): -2.003 ----- -3.423 0.612 ----- -0.415 RESID 54 (I): 3.065 -0.514 0.462 1.974 1.377 -0.386 RESID 55 (R): 0.256 0.150 0.109 1.530 1.849 0.619 RESID 56 (Q): -2.661 ----- 1.883 -0.236 0.142 0.113 RESID 57 (A): 1.625 -0.334 2.166 3.255 -0.299 1.041 RESID 58 (C): -4.697 0.809 -1.099 -5.556 13.500 0.662 RESID 59 (A): -2.695 0.046 0.463 2.586 -0.785 -1.244 RESID 60 (Q): -3.423 0.351 ----- 0.564 -2.113 0.361 RESID 61 (P): ----- ----- 1.430 0.512 -0.327 ----- RESID 62 (F): 0.995 -0.123 -0.832 1.975 -1.044 1.190 RESID 63 (E): -0.063 -0.142 0.579 -0.253 -1.304 0.450 RESID 64 (A): -0.295 -0.214 2.118 -0.170 -0.377 0.449 RESID 65 (F): 1.981 -0.094 -0.998 0.228 -1.878 0.229 RESID 66 (E): -0.357 0.683 -0.035 1.362 0.221 0.260 RESID 67 (E): -1.297 -0.127 -0.761 -0.457 -1.052 0.228 RESID 68 (C): 0.231 -0.156 0.727 -1.581 12.401 -0.075 RESID 69 (L): 4.044 -0.421 0.108 0.886 0.104 0.699 RESID 70 (R): -0.895 0.082 0.494 -0.288 0.079 0.031 RESID 71 (Q): 0.757 -0.101 0.629 0.127 -1.120 -0.221 RESID 72 (N): 0.781 0.101 -0.321 -0.214 0.853 0.029 RESID 73 (E): -2.633 0.003 0.261 -0.006 -0.720 -0.275 RESID 74 (A): -1.549 -0.127 -1.898 -0.755 -0.392 0.186 RESID 75 (A): 3.639 -0.178 -1.153 -0.413 -0.015 -0.004 RESID 76 (V): 0.210 -0.015 ----- 2.029 0.398 0.136 RESID 77 (G): ----- ----- 0.417 -0.624 ----- ----- RESID 78 (N): 2.300 -0.281 1.839 1.451 -2.938 0.335 RESID 79 (C): -0.459 0.759 2.329 -4.212 10.288 0.800 RESID 80 (A): 1.452 -0.531 3.089 4.846 -2.910 -0.502 RESID 81 (E): -6.047 -0.607 ----- 0.508 -1.178 0.132 RESID 82 (H): ----- ----- 1.196 -2.022 ----- ----- RESID 83 (M): -0.277 ----- -0.914 2.189 -0.771 -0.835 RESID 84 (R): -1.160 -0.238 0.410 -0.113 -0.478 -0.274 RESID 85 (R): 0.168 -0.217 0.918 0.563 0.363 0.639 RESID 86 (F): -0.307 0.145 -1.121 0.395 -1.430 0.538 RESID 87 (L): 0.370 -0.219 0.601 -0.363 -1.675 0.747 RESID 88 (Q): 0.287 0.032 -0.446 -0.324 -0.146 -0.266 RESID 89 (C): 1.065 -0.186 -0.036 -0.756 13.811 -0.316 RESID 90 (A): -0.740 -0.056 0.376 0.216 -0.138 0.906 RESID 91 (E): -2.023 0.065 -1.163 -0.174 -0.519 0.107 RESID 92 (Q): -2.900 0.159 0.068 -1.192 -0.251 -0.347 DATA CS_STAT_INFO N RMS: 2.768 ppm Count: 71 Average Difference: 0.284 +/- 2.773 ppm DATA CS_STAT_INFO HA RMS: 0.293 ppm Count: 65 Average Difference: 0.012 +/- 0.295 ppm DATA CS_STAT_INFO C RMS: 1.181 ppm Count: 71 Average Difference: -0.147 +/- 1.180 ppm DATA CS_STAT_INFO CA RMS: 1.810 ppm Count: 77 Average Difference: -0.171 +/- 1.814 ppm DATA CS_STAT_INFO CB RMS: 4.383 ppm Count: 70 Average Difference: -0.995 +/- 4.299 ppm DATA CS_STAT_INFO HN RMS: 0.577 ppm Count: 71 Average Difference: -0.132 +/- 0.566 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 12 (C): N 117.500 117.500 119.002 -1.502 RESID 12 (C): C 175.500 175.500 175.529 -0.029 RESID 12 (C): CA 53.700 53.700 58.019 -4.319 RESID 12 (C): CB 36.700 36.700 29.948 6.753 RESID 12 (C): H 8.280 8.280 9.191 -0.911 RESID 13 (G): N 108.700 108.700 108.596 0.104 RESID 13 (G): C 176.600 176.600 174.936 1.664 RESID 13 (G): CA 47.900 47.900 44.681 3.219 RESID 13 (G): H 8.080 8.080 8.853 -0.773 RESID 14 (R): N 123.300 123.300 118.984 4.316 RESID 14 (R): HA 3.960 3.960 4.227 -0.267 RESID 14 (R): C 179.300 179.300 177.443 1.857 RESID 14 (R): CA 59.200 59.200 55.882 3.318 RESID 14 (R): CB 29.100 29.100 28.828 0.272 RESID 14 (R): H 8.630 8.630 8.200 0.430 RESID 15 (E): N 121.900 121.900 120.690 1.210 RESID 15 (E): HA 4.170 4.170 4.097 0.073 RESID 15 (E): C 177.900 177.900 177.382 0.518 RESID 15 (E): CA 61.100 61.100 59.729 1.371 RESID 15 (E): CB 28.200 28.200 29.314 -1.114 RESID 15 (E): H 9.670 9.670 8.186 1.484 RESID 16 (L): N 119.400 119.400 119.121 0.279 RESID 16 (L): CA 59.900 59.900 56.678 3.222 RESID 16 (L): H 8.090 8.090 7.925 0.165 RESID 17 (E): HA 3.680 3.680 4.066 -0.386 RESID 17 (E): C 177.200 177.200 178.851 -1.651 RESID 17 (E): CA 59.300 59.300 59.393 -0.093 RESID 17 (E): CB 29.000 29.000 29.718 -0.718 RESID 18 (Q): N 118.500 118.500 119.256 -0.756 RESID 18 (Q): HA 4.040 4.040 4.222 -0.182 RESID 18 (Q): C 177.200 177.200 178.051 -0.851 RESID 18 (Q): CA 59.000 59.000 58.651 0.349 RESID 18 (Q): CB 28.700 28.700 29.250 -0.550 RESID 18 (Q): H 8.560 8.560 7.776 0.784 RESID 19 (Y): N 120.700 120.700 120.304 0.396 RESID 19 (Y): HA 4.280 4.280 4.211 0.069 RESID 19 (Y): C 176.600 176.600 177.805 -1.205 RESID 19 (Y): CA 62.100 62.100 60.002 2.098 RESID 19 (Y): CB 38.900 38.900 37.872 1.028 RESID 19 (Y): H 8.120 8.120 8.144 -0.024 RESID 20 (G): N 105.600 105.600 106.777 -1.177 RESID 20 (G): C 176.700 176.700 176.271 0.429 RESID 20 (G): CA 47.100 47.100 47.156 -0.056 RESID 20 (G): H 8.390 8.390 7.957 0.433 RESID 21 (Q): N 120.300 120.300 121.396 -1.096 RESID 21 (Q): HA 4.050 4.050 4.146 -0.096 RESID 21 (Q): C 178.000 178.000 178.458 -0.458 RESID 21 (Q): CA 58.600 58.600 58.896 -0.296 RESID 21 (Q): CB 27.600 27.600 28.575 -0.975 RESID 21 (Q): H 8.130 8.130 7.930 0.200 RESID 22 (C): N 121.500 121.500 118.650 2.850 RESID 22 (C): HA 4.280 4.280 4.356 -0.076 RESID 22 (C): C 175.400 175.400 177.567 -2.167 RESID 22 (C): CA 60.600 60.600 62.779 -2.179 RESID 22 (C): CB 39.900 39.900 26.587 13.313 RESID 22 (C): H 7.610 7.610 7.837 -0.227 RESID 23 (V): N 119.900 119.900 121.132 -1.232 RESID 23 (V): HA 3.790 3.790 3.799 -0.009 RESID 23 (V): C 177.100 177.100 177.767 -0.667 RESID 23 (V): CA 65.900 65.900 65.314 0.586 RESID 23 (V): CB 29.300 29.300 31.263 -1.963 RESID 23 (V): H 8.040 8.040 7.971 0.069 RESID 24 (A): N 117.400 117.400 120.196 -2.796 RESID 24 (A): HA 4.100 4.100 4.014 0.086 RESID 24 (A): C 178.600 178.600 178.161 0.439 RESID 24 (A): CA 54.100 54.100 54.498 -0.398 RESID 24 (A): CB 17.900 17.900 18.656 -0.756 RESID 24 (A): H 7.430 7.430 7.879 -0.449 RESID 25 (A): N 116.100 116.100 119.792 -3.692 RESID 25 (A): HA 4.330 4.330 4.305 0.025 RESID 25 (A): C 178.100 178.100 177.687 0.413 RESID 25 (A): CA 52.600 52.600 53.077 -0.477 RESID 25 (A): CB 19.100 19.100 20.407 -1.307 RESID 25 (A): H 7.120 7.120 7.531 -0.411 RESID 26 (K): N 119.200 119.200 115.013 4.187 RESID 26 (K): CA 58.700 58.700 53.364 5.336 RESID 26 (K): CB 32.100 32.100 34.814 -2.714 RESID 26 (K): H 7.560 7.560 7.920 -0.360 RESID 27 (P): HA 4.210 4.210 4.264 -0.054 RESID 27 (P): C 177.000 177.000 178.074 -1.074 RESID 27 (P): CA 65.900 65.900 65.499 0.401 RESID 27 (P): CB 31.600 31.600 31.895 -0.295 RESID 28 (E): N 114.600 114.600 117.966 -3.366 RESID 28 (E): HA 4.450 4.450 4.385 0.065 RESID 28 (E): C 176.100 176.100 178.321 -2.221 RESID 28 (E): CA 57.200 57.200 57.346 -0.146 RESID 28 (E): CB 29.600 29.600 28.350 1.250 RESID 28 (E): H 8.770 8.770 8.900 -0.130 RESID 29 (S): N 111.000 111.000 116.249 -5.249 RESID 29 (S): HA 4.510 4.510 4.297 0.213 RESID 29 (S): C 176.600 176.600 175.874 0.726 RESID 29 (S): CA 58.500 58.500 60.751 -2.251 RESID 29 (S): CB 63.800 63.800 62.682 1.118 RESID 29 (S): H 7.750 7.750 8.377 -0.627 RESID 30 (W): N 125.000 125.000 123.073 1.927 RESID 30 (W): C 177.200 177.200 177.147 0.053 RESID 30 (W): CA 60.000 60.000 60.494 -0.494 RESID 30 (W): CB 29.500 29.500 28.997 0.503 RESID 30 (W): H 7.820 7.820 7.643 0.177 RESID 31 (Q): N 123.600 123.600 116.225 7.375 RESID 31 (Q): HA 4.450 4.450 3.958 0.492 RESID 31 (Q): C 176.800 176.800 178.220 -1.420 RESID 31 (Q): CA 59.900 59.900 57.630 2.270 RESID 31 (Q): CB 26.500 26.500 29.245 -2.745 RESID 31 (Q): H 8.240 8.240 7.543 0.697 RESID 32 (R): N 115.900 115.900 119.068 -3.168 RESID 32 (R): HA 4.280 4.280 4.122 0.158 RESID 32 (R): C 178.900 178.900 178.959 -0.059 RESID 32 (R): CA 57.400 57.400 59.675 -2.275 RESID 32 (R): CB 31.300 31.300 30.123 1.177 RESID 32 (R): H 7.450 7.450 7.815 -0.365 RESID 33 (D): N 117.700 117.700 119.972 -2.272 RESID 33 (D): HA 4.140 4.140 4.595 -0.455 RESID 33 (D): C 177.600 177.600 177.331 0.269 RESID 33 (D): CA 57.200 57.200 56.858 0.342 RESID 33 (D): CB 40.900 40.900 41.705 -0.805 RESID 33 (D): H 8.760 8.760 8.051 0.709 RESID 34 (C): N 113.300 113.300 118.761 -5.461 RESID 34 (C): HA 5.400 5.400 4.727 0.673 RESID 34 (C): C 175.800 175.800 175.470 0.330 RESID 34 (C): CA 53.100 53.100 58.573 -5.473 RESID 34 (C): CB 39.500 39.500 25.183 14.317 RESID 34 (C): H 8.260 8.260 8.067 0.193 RESID 35 (H): N 124.200 124.200 125.432 -1.232 RESID 35 (H): HA 4.350 4.350 4.566 -0.216 RESID 35 (H): C 177.400 177.400 176.427 0.973 RESID 35 (H): CA 61.000 61.000 59.606 1.394 RESID 35 (H): CB 30.600 30.600 31.036 -0.436 RESID 35 (H): H 7.520 7.520 8.051 -0.531 RESID 36 (Y): N 117.100 117.100 118.747 -1.647 RESID 36 (Y): HA 4.300 4.300 4.416 -0.116 RESID 36 (Y): C 177.700 177.700 176.796 0.904 RESID 36 (Y): CA 60.600 60.600 60.215 0.385 RESID 36 (Y): CB 36.200 36.200 38.333 -2.133 RESID 36 (Y): H 8.930 8.930 8.700 0.230 RESID 37 (L): N 122.000 122.000 117.924 4.076 RESID 37 (L): HA 4.170 4.170 4.132 0.038 RESID 37 (L): C 179.400 179.400 178.493 0.907 RESID 37 (L): CA 56.500 56.500 57.192 -0.692 RESID 37 (L): CB 42.400 42.400 41.562 0.838 RESID 37 (L): H 6.940 6.940 8.169 -1.229 RESID 38 (K): N 125.300 125.300 118.625 6.675 RESID 38 (K): C 179.600 179.600 178.557 1.043 RESID 38 (K): CA 59.600 59.600 58.895 0.705 RESID 38 (K): CB 31.000 31.000 31.221 -0.221 RESID 38 (K): H 7.880 7.880 7.444 0.436 RESID 39 (M): N 117.600 117.600 117.553 0.047 RESID 39 (M): HA 4.120 4.120 4.209 -0.089 RESID 39 (M): C 178.900 178.900 177.358 1.542 RESID 39 (M): CA 57.200 57.200 57.819 -0.619 RESID 39 (M): CB 30.000 30.000 32.572 -2.572 RESID 39 (M): H 8.090 8.090 7.541 0.549 RESID 40 (S): N 115.900 115.900 115.177 0.723 RESID 40 (S): HA 4.290 4.290 4.229 0.061 RESID 40 (S): C 177.400 177.400 176.537 0.863 RESID 40 (S): CA 61.700 61.700 60.465 1.235 RESID 40 (S): CB 62.500 62.500 63.305 -0.805 RESID 40 (S): H 7.600 7.600 7.793 -0.193 RESID 41 (I): N 121.900 121.900 123.941 -2.041 RESID 41 (I): HA 3.540 3.540 3.788 -0.248 RESID 41 (I): C 177.500 177.500 177.651 -0.151 RESID 41 (I): CA 66.100 66.100 62.178 3.921 RESID 41 (I): CB 37.900 37.900 36.289 1.611 RESID 41 (I): H 7.540 7.540 7.380 0.160 RESID 42 (A): N 122.600 122.600 120.122 2.478 RESID 42 (A): HA 4.180 4.180 3.941 0.239 RESID 42 (A): C 180.200 180.200 180.083 0.117 RESID 42 (A): CA 54.800 54.800 54.903 -0.103 RESID 42 (A): CB 17.300 17.300 18.159 -0.859 RESID 42 (A): H 7.420 7.420 7.661 -0.241 RESID 43 (Q): N 118.400 118.400 115.974 2.426 RESID 43 (Q): HA 3.970 3.970 4.126 -0.156 RESID 43 (Q): C 178.500 178.500 176.758 1.742 RESID 43 (Q): CA 58.700 58.700 57.463 1.237 RESID 43 (Q): CB 27.800 27.800 29.013 -1.213 RESID 43 (Q): H 8.290 8.290 7.906 0.384 RESID 44 (C): N 119.500 119.500 118.496 1.004 RESID 44 (C): HA 4.090 4.090 4.155 -0.065 RESID 44 (C): C 176.500 176.500 176.952 -0.452 RESID 44 (C): CA 60.300 60.300 61.985 -1.685 RESID 44 (C): CB 39.900 39.900 27.098 12.803 RESID 44 (C): H 7.590 7.590 7.795 -0.205 RESID 45 (T): N 113.000 113.000 113.796 -0.796 RESID 45 (T): C 175.900 175.900 175.775 0.125 RESID 45 (T): CA 65.400 65.400 66.061 -0.661 RESID 45 (T): CB 68.800 68.800 68.747 0.053 RESID 45 (T): H 8.810 8.810 7.750 1.060 RESID 46 (S): N 113.200 113.200 115.292 -2.092 RESID 46 (S): HA 4.380 4.380 4.319 0.061 RESID 46 (S): C 175.600 175.600 174.785 0.815 RESID 46 (S): CA 60.000 60.000 56.687 3.313 RESID 46 (S): CB 63.900 63.900 62.418 1.482 RESID 46 (S): H 7.890 7.890 7.343 0.547 RESID 47 (S): N 114.100 114.100 116.127 -2.027 RESID 47 (S): HA 4.390 4.390 4.224 0.166 RESID 47 (S): CA 59.100 59.100 59.927 -0.827 RESID 47 (S): CB 64.800 64.800 63.307 1.492 RESID 47 (S): H 7.770 7.770 7.345 0.425 RESID 52 (R): HA 4.590 4.590 4.202 0.388 RESID 52 (R): C 178.500 178.500 177.864 0.636 RESID 52 (R): CA 60.000 60.000 58.139 1.861 RESID 53 (Q): N 117.700 117.700 119.406 -1.706 RESID 53 (Q): C 175.000 175.000 177.986 -2.986 RESID 53 (Q): CA 60.200 60.200 59.081 1.119 RESID 53 (Q): H 8.110 8.110 8.448 -0.338 RESID 54 (I): N 121.200 121.200 113.140 8.060 RESID 54 (I): HA 3.320 3.320 3.849 -0.529 RESID 54 (I): C 178.700 178.700 176.760 1.940 RESID 54 (I): CA 66.000 66.000 63.420 2.580 RESID 54 (I): CB 37.700 37.700 37.431 0.269 RESID 54 (I): H 7.820 7.820 7.724 0.096 RESID 55 (R): N 118.900 118.900 119.114 -0.214 RESID 55 (R): HA 4.310 4.310 4.181 0.129 RESID 55 (R): C 178.600 178.600 178.924 -0.324 RESID 55 (R): CA 59.900 59.900 58.242 1.658 RESID 55 (R): CB 31.500 31.500 30.725 0.775 RESID 55 (R): H 8.250 8.250 7.709 0.541 RESID 56 (Q): N 115.800 115.800 117.891 -2.091 RESID 56 (Q): C 178.100 178.100 176.853 1.247 RESID 56 (Q): CA 58.000 58.000 58.178 -0.178 RESID 56 (Q): CB 28.800 28.800 28.866 -0.066 RESID 56 (Q): H 7.920 7.920 7.826 0.094 RESID 57 (A): N 121.600 121.600 118.462 3.138 RESID 57 (A): HA 4.180 4.180 4.343 -0.163 RESID 57 (A): C 179.600 179.600 176.612 2.988 RESID 57 (A): CA 54.500 54.500 51.581 2.919 RESID 57 (A): CB 18.900 18.900 19.213 -0.313 RESID 57 (A): H 8.490 8.490 7.644 0.846 RESID 58 (C): N 114.000 114.000 117.222 -3.222 RESID 58 (C): HA 5.130 5.130 4.150 0.980 RESID 58 (C): C 175.000 175.000 174.360 0.640 RESID 58 (C): CA 52.700 52.700 59.316 -6.616 RESID 58 (C): CB 39.800 39.800 24.187 15.613 RESID 58 (C): H 8.370 8.370 7.662 0.708 RESID 59 (A): N 124.900 124.900 126.957 -2.057 RESID 59 (A): HA 4.270 4.270 4.401 -0.131 RESID 59 (A): C 179.200 179.200 178.582 0.618 RESID 59 (A): CA 56.500 56.500 53.196 3.304 RESID 59 (A): CB 18.800 18.800 20.012 -1.212 RESID 59 (A): H 7.200 7.200 8.495 -1.295 RESID 60 (Q): N 115.800 115.800 119.011 -3.211 RESID 60 (Q): HA 4.480 4.480 4.277 0.203 RESID 60 (Q): CA 61.200 61.200 60.685 0.515 RESID 60 (Q): CB 24.700 24.700 26.418 -1.718 RESID 60 (Q): H 9.040 9.040 8.838 0.202 RESID 61 (P): C 179.700 179.700 178.414 1.286 RESID 61 (P): CA 65.600 65.600 65.688 -0.088 RESID 61 (P): CB 30.800 30.800 31.381 -0.581 RESID 62 (F): N 120.500 120.500 117.825 2.675 RESID 62 (F): HA 4.280 4.280 4.337 -0.057 RESID 62 (F): C 176.400 176.400 177.420 -1.020 RESID 62 (F): CA 62.400 62.400 60.927 1.473 RESID 62 (F): CB 38.600 38.600 38.944 -0.344 RESID 62 (F): H 8.500 8.500 8.273 0.227 RESID 63 (E): N 120.200 120.200 119.395 0.805 RESID 63 (E): HA 4.030 4.030 3.873 0.157 RESID 63 (E): C 179.300 179.300 178.560 0.740 RESID 63 (E): CA 59.200 59.200 59.816 -0.617 RESID 63 (E): CB 28.500 28.500 29.528 -1.028 RESID 63 (E): H 8.900 8.900 8.479 0.421 RESID 64 (A): N 120.600 120.600 122.354 -1.754 RESID 64 (A): HA 3.870 3.870 4.045 -0.175 RESID 64 (A): C 180.500 180.500 179.658 0.842 RESID 64 (A): CA 54.700 54.700 55.234 -0.534 RESID 64 (A): CB 18.100 18.100 18.146 -0.046 RESID 64 (A): H 8.150 8.150 7.531 0.619 RESID 65 (F): N 120.000 120.000 119.736 0.264 RESID 65 (F): HA 4.320 4.320 4.096 0.224 RESID 65 (F): C 175.400 175.400 177.203 -1.803 RESID 65 (F): CA 59.800 59.800 59.729 0.071 RESID 65 (F): CB 38.000 38.000 38.561 -0.561 RESID 65 (F): H 7.810 7.810 7.545 0.265 RESID 66 (E): N 119.400 119.400 118.642 0.758 RESID 66 (E): HA 4.170 4.170 3.218 0.952 RESID 66 (E): C 178.800 178.800 178.757 0.043 RESID 66 (E): CA 60.200 60.200 59.075 1.125 RESID 66 (E): CB 29.100 29.100 29.150 -0.050 RESID 66 (E): H 8.330 8.330 7.868 0.462 RESID 67 (E): N 118.600 118.600 118.801 -0.201 RESID 67 (E): HA 3.970 3.970 4.090 -0.120 RESID 67 (E): C 177.700 177.700 178.320 -0.620 RESID 67 (E): CA 58.800 58.800 59.111 -0.311 RESID 67 (E): CB 28.700 28.700 29.585 -0.885 RESID 67 (E): H 8.240 8.240 7.973 0.267 RESID 68 (C): N 119.100 119.100 118.848 0.252 RESID 68 (C): HA 4.080 4.080 4.153 -0.073 RESID 68 (C): C 177.900 177.900 177.410 0.490 RESID 68 (C): CA 60.600 60.600 63.288 -2.688 RESID 68 (C): CB 39.000 39.000 26.460 12.540 RESID 68 (C): H 7.580 7.580 7.702 -0.122 RESID 69 (L): N 122.000 122.000 118.250 3.750 RESID 69 (L): HA 3.700 3.700 4.203 -0.503 RESID 69 (L): C 179.300 179.300 178.825 0.475 RESID 69 (L): CA 57.600 57.600 57.169 0.431 RESID 69 (L): CB 41.000 41.000 41.217 -0.217 RESID 69 (L): H 8.090 8.090 7.553 0.537 RESID 70 (R): N 117.400 117.400 118.940 -1.540 RESID 70 (R): HA 4.010 4.010 3.891 0.119 RESID 70 (R): C 178.500 178.500 178.244 0.256 RESID 70 (R): CA 58.700 58.700 58.605 0.095 RESID 70 (R): CB 30.100 30.100 29.794 0.305 RESID 70 (R): H 7.600 7.600 7.370 0.230 RESID 71 (Q): N 115.800 115.800 115.296 0.504 RESID 71 (Q): HA 4.290 4.290 4.397 -0.107 RESID 71 (Q): C 176.200 176.200 175.423 0.777 RESID 71 (Q): CA 56.400 56.400 56.330 0.070 RESID 71 (Q): CB 29.200 29.200 30.623 -1.423 RESID 71 (Q): H 7.580 7.580 7.579 0.001 RESID 72 (N): N 118.600 118.600 117.864 0.736 RESID 72 (N): HA 4.990 4.990 4.908 0.082 RESID 72 (N): C 174.800 174.800 175.188 -0.388 RESID 72 (N): CA 53.000 53.000 53.116 -0.116 RESID 72 (N): CB 39.800 39.800 38.927 0.873 RESID 72 (N): H 7.750 7.750 7.648 0.102 RESID 73 (E): N 120.200 120.200 121.440 -1.240 RESID 73 (E): HA 3.960 3.960 3.982 -0.022 RESID 73 (E): C 176.800 176.800 176.833 -0.033 RESID 73 (E): CA 59.200 59.200 59.130 0.070 RESID 73 (E): CB 29.100 29.100 29.334 -0.234 RESID 73 (E): H 7.950 7.950 8.176 -0.226 RESID 74 (A): N 119.200 119.200 121.111 -1.911 RESID 74 (A): HA 4.360 4.360 4.507 -0.147 RESID 74 (A): C 175.400 175.400 177.423 -2.023 RESID 74 (A): CA 52.100 52.100 52.567 -0.467 RESID 74 (A): CB 18.200 18.200 18.493 -0.293 RESID 74 (A): H 8.320 8.320 8.184 0.136 RESID 75 (A): N 124.400 124.400 120.734 3.666 RESID 75 (A): HA 4.380 4.380 4.571 -0.191 RESID 75 (A): C 177.200 177.200 178.464 -1.264 RESID 75 (A): CA 51.400 51.400 51.729 -0.329 RESID 75 (A): CB 18.000 18.000 18.019 -0.019 RESID 75 (A): H 7.900 7.900 7.909 -0.009 RESID 76 (V): N 118.400 118.400 118.077 0.323 RESID 76 (V): HA 3.790 3.790 3.949 -0.159 RESID 76 (V): CA 65.100 65.100 64.185 0.915 RESID 76 (V): CB 31.300 31.300 30.447 0.853 RESID 76 (V): H 8.100 8.100 7.912 0.188 RESID 77 (G): C 175.900 175.900 175.411 0.489 RESID 77 (G): CA 46.400 46.400 46.702 -0.302 RESID 78 (N): N 119.300 119.300 117.746 1.554 RESID 78 (N): HA 4.600 4.600 4.887 -0.287 RESID 78 (N): C 176.700 176.700 175.341 1.359 RESID 78 (N): CA 54.500 54.500 53.269 1.231 RESID 78 (N): CB 37.300 37.300 40.151 -2.851 RESID 78 (N): H 8.200 8.200 7.742 0.458 RESID 79 (C): N 117.200 117.200 120.301 -3.101 RESID 79 (C): HA 5.400 5.400 4.454 0.946 RESID 79 (C): C 175.800 175.800 173.238 2.562 RESID 79 (C): CA 53.500 53.500 59.423 -5.923 RESID 79 (C): CB 39.300 39.300 27.577 11.723 RESID 79 (C): H 8.330 8.330 7.990 0.340 RESID 80 (A): N 125.000 125.000 129.450 -4.450 RESID 80 (A): HA 4.150 4.150 4.435 -0.285 RESID 80 (A): C 179.900 179.900 176.932 2.968 RESID 80 (A): CA 56.200 56.200 52.224 3.976 RESID 80 (A): CB 18.200 18.200 19.584 -1.384 RESID 80 (A): H 7.700 7.700 8.342 -0.642 RESID 81 (E): N 118.900 118.900 121.143 -2.243 RESID 81 (E): HA 3.950 3.950 4.096 -0.146 RESID 81 (E): CA 59.000 59.000 58.237 0.763 RESID 81 (E): CB 28.900 28.900 29.813 -0.913 RESID 81 (E): H 8.920 8.920 8.714 0.206 RESID 82 (H): C 178.500 178.500 177.191 1.309 RESID 82 (H): CA 56.100 56.100 58.350 -2.250 RESID 83 (M): N 118.800 118.800 116.166 2.634 RESID 83 (M): C 177.200 177.200 178.690 -1.490 RESID 83 (M): CA 58.900 58.900 59.373 -0.473 RESID 83 (M): CB 31.300 31.300 32.166 -0.867 RESID 83 (M): H 7.460 7.460 8.206 -0.746 RESID 84 (R): N 119.500 119.500 117.239 2.261 RESID 84 (R): HA 3.910 3.910 4.157 -0.247 RESID 84 (R): C 178.600 178.600 178.900 -0.300 RESID 84 (R): CA 59.900 59.900 58.443 1.457 RESID 84 (R): CB 29.500 29.500 30.098 -0.598 RESID 84 (R): H 8.220 8.220 7.685 0.535 RESID 85 (R): N 117.900 117.900 120.896 -2.996 RESID 85 (R): HA 3.920 3.920 4.185 -0.265 RESID 85 (R): C 179.700 179.700 178.177 1.523 RESID 85 (R): CA 59.500 59.500 59.141 0.359 RESID 85 (R): CB 30.000 30.000 29.750 0.250 RESID 85 (R): H 8.100 8.100 8.276 -0.176 RESID 86 (F): N 119.700 119.700 121.056 -1.356 RESID 86 (F): HA 4.350 4.350 4.246 0.104 RESID 86 (F): C 175.600 175.600 177.450 -1.850 RESID 86 (F): CA 61.100 61.100 61.553 -0.453 RESID 86 (F): CB 37.800 37.800 38.806 -1.006 RESID 86 (F): H 7.930 7.930 8.971 -1.041 RESID 87 (L): N 120.400 120.400 117.825 2.575 RESID 87 (L): HA 3.710 3.710 3.927 -0.217 RESID 87 (L): C 179.200 179.200 178.937 0.263 RESID 87 (L): CA 57.700 57.700 57.405 0.295 RESID 87 (L): CB 40.300 40.300 41.940 -1.640 RESID 87 (L): H 8.640 8.640 7.743 0.897 RESID 88 (Q): N 118.200 118.200 119.787 -1.587 RESID 88 (Q): HA 4.040 4.040 4.079 -0.039 RESID 88 (Q): C 178.000 178.000 178.534 -0.534 RESID 88 (Q): CA 58.700 58.700 59.123 -0.423 RESID 88 (Q): CB 28.000 28.000 28.474 -0.474 RESID 88 (Q): H 8.380 8.380 7.643 0.737 RESID 89 (C): N 119.000 119.000 117.716 1.284 RESID 89 (C): HA 4.050 4.050 4.389 -0.339 RESID 89 (C): C 176.600 176.600 177.396 -0.796 RESID 89 (C): CA 60.100 60.100 61.858 -1.758 RESID 89 (C): CB 39.500 39.500 26.024 13.476 RESID 89 (C): H 7.390 7.390 8.676 -1.286 RESID 90 (A): N 122.900 122.900 121.681 1.219 RESID 90 (A): HA 3.910 3.910 4.097 -0.187 RESID 90 (A): C 179.200 179.200 178.360 0.840 RESID 90 (A): CA 54.700 54.700 54.352 0.348 RESID 90 (A): CB 17.800 17.800 18.375 -0.575 RESID 90 (A): H 8.410 8.410 8.107 0.303 RESID 91 (E): N 115.800 115.800 119.259 -3.459 RESID 91 (E): HA 4.150 4.150 4.087 0.063 RESID 91 (E): C 177.400 177.400 178.542 -1.142 RESID 91 (E): CA 57.900 57.900 57.737 0.163 RESID 91 (E): CB 29.400 29.400 29.873 -0.473 RESID 91 (E): H 7.880 7.880 7.787 0.093 RESID 92 (Q): N 115.500 115.500 118.903 -3.403 RESID 92 (Q): HA 4.290 4.290 4.140 0.150 RESID 92 (Q): C 176.600 176.600 176.280 0.320 RESID 92 (Q): CA 56.300 56.300 57.789 -1.489 RESID 92 (Q): CB 28.900 28.900 29.413 -0.513 RESID 92 (Q): H 7.450 7.450 7.909 -0.459 N HA C CA CB H RESID 13 (G): 0.104 ----- 1.664 3.219 ----- -0.773 RESID 14 (R): 4.316 -0.267 1.857 3.318 0.272 0.430 RESID 15 (E): 1.210 0.073 0.518 1.371 -1.114 1.484 RESID 16 (L): 0.279 ----- ----- 3.222 ----- 0.165 RESID 17 (E): ----- -0.386 -1.651 -0.093 -0.718 ----- RESID 18 (Q): -0.756 -0.182 -0.851 0.349 -0.550 0.784 RESID 19 (Y): 0.396 0.069 -1.205 2.098 1.028 -0.024 RESID 20 (G): -1.177 ----- 0.429 -0.056 ----- 0.433 RESID 21 (Q): -1.096 -0.096 -0.458 -0.296 -0.975 0.200 RESID 22 (C): 2.850 -0.076 -2.167 -2.179 13.313 -0.227 RESID 23 (V): -1.232 -0.009 -0.667 0.586 -1.963 0.069 RESID 24 (A): -2.796 0.086 0.439 -0.398 -0.756 -0.449 RESID 25 (A): -3.692 0.025 0.413 -0.477 -1.307 -0.411 RESID 26 (K): 4.187 ----- ----- 5.336 -2.714 -0.360 RESID 27 (P): ----- -0.054 -1.074 0.401 -0.295 ----- RESID 28 (E): -3.366 0.065 -2.221 -0.146 1.250 -0.130 RESID 29 (S): -5.249 0.213 0.726 -2.251 1.118 -0.627 RESID 30 (W): 1.927 ----- 0.053 -0.494 0.503 0.177 RESID 31 (Q): 7.375 0.492 -1.420 2.270 -2.745 0.697 RESID 32 (R): -3.168 0.158 -0.059 -2.275 1.177 -0.365 RESID 33 (D): -2.272 -0.455 0.269 0.342 -0.805 0.709 RESID 34 (C): -5.461 0.673 0.330 -5.473 14.317 0.193 RESID 35 (H): -1.232 -0.216 0.973 1.394 -0.436 -0.531 RESID 36 (Y): -1.647 -0.116 0.904 0.385 -2.133 0.230 RESID 37 (L): 4.076 0.038 0.907 -0.692 0.838 -1.229 RESID 38 (K): 6.675 ----- 1.043 0.705 -0.221 0.436 RESID 39 (M): 0.047 -0.089 1.542 -0.619 -2.572 0.549 RESID 40 (S): 0.723 0.061 0.863 1.235 -0.805 -0.193 RESID 41 (I): -2.041 -0.248 -0.151 3.921 1.611 0.160 RESID 42 (A): 2.478 0.239 0.117 -0.103 -0.859 -0.241 RESID 43 (Q): 2.426 -0.156 1.742 1.237 -1.213 0.384 RESID 44 (C): 1.004 -0.065 -0.452 -1.685 12.803 -0.205 RESID 45 (T): -0.796 ----- 0.125 -0.661 0.053 1.060 RESID 46 (S): -2.092 0.061 0.815 3.313 1.482 0.547 RESID 47 (S): -2.027 0.166 ----- -0.827 1.492 0.425 RESID 52 (R): ----- 0.388 0.636 1.861 ----- ----- RESID 53 (Q): -1.706 ----- -2.986 1.119 ----- -0.338 RESID 54 (I): 8.060 -0.529 1.940 2.580 0.269 0.096 RESID 55 (R): -0.214 0.129 -0.324 1.658 0.775 0.541 RESID 56 (Q): -2.091 ----- 1.247 -0.178 -0.066 0.094 RESID 57 (A): 3.138 -0.163 2.988 2.919 -0.313 0.846 RESID 58 (C): -3.222 0.980 0.640 -6.616 15.613 0.708 RESID 59 (A): -2.057 -0.131 0.618 3.304 -1.212 -1.295 RESID 60 (Q): -3.211 0.203 ----- 0.515 -1.718 0.202 RESID 61 (P): ----- ----- 1.286 -0.088 -0.581 ----- RESID 62 (F): 2.675 -0.057 -1.020 1.473 -0.344 0.227 RESID 63 (E): 0.805 0.157 0.740 -0.617 -1.028 0.421 RESID 64 (A): -1.754 -0.175 0.842 -0.534 -0.046 0.619 RESID 65 (F): 0.264 0.224 -1.803 0.071 -0.561 0.265 RESID 66 (E): 0.758 0.952 0.043 1.125 -0.050 0.462 RESID 67 (E): -0.201 -0.120 -0.620 -0.311 -0.885 0.267 RESID 68 (C): 0.252 -0.073 0.490 -2.688 12.540 -0.122 RESID 69 (L): 3.750 -0.503 0.475 0.431 -0.217 0.537 RESID 70 (R): -1.540 0.119 0.256 0.095 0.305 0.230 RESID 71 (Q): 0.504 -0.107 0.777 0.070 -1.423 0.001 RESID 72 (N): 0.736 0.082 -0.388 -0.116 0.873 0.102 RESID 73 (E): -1.240 -0.022 -0.033 0.070 -0.234 -0.226 RESID 74 (A): -1.911 -0.147 -2.023 -0.467 -0.293 0.136 RESID 75 (A): 3.666 -0.191 -1.264 -0.329 -0.019 -0.009 RESID 76 (V): 0.323 -0.159 ----- 0.915 0.853 0.188 RESID 77 (G): ----- ----- 0.489 -0.302 ----- ----- RESID 78 (N): 1.554 -0.287 1.359 1.231 -2.851 0.458 RESID 79 (C): -3.101 0.946 2.562 -5.923 11.723 0.340 RESID 80 (A): -4.450 -0.285 2.968 3.976 -1.384 -0.642 RESID 81 (E): -2.243 -0.146 ----- 0.763 -0.913 0.206 RESID 82 (H): ----- ----- 1.309 -2.250 ----- ----- RESID 83 (M): 2.634 ----- -1.490 -0.473 -0.867 -0.746 RESID 84 (R): 2.261 -0.247 -0.300 1.457 -0.598 0.535 RESID 85 (R): -2.996 -0.265 1.523 0.359 0.250 -0.176 RESID 86 (F): -1.356 0.104 -1.850 -0.453 -1.006 -1.041 RESID 87 (L): 2.575 -0.217 0.263 0.295 -1.640 0.897 RESID 88 (Q): -1.587 -0.039 -0.534 -0.423 -0.474 0.737 RESID 89 (C): 1.284 -0.339 -0.796 -1.758 13.476 -1.286 RESID 90 (A): 1.219 -0.187 0.840 0.348 -0.575 0.303 RESID 91 (E): -3.459 0.063 -1.142 0.163 -0.473 0.093 RESID 92 (Q): -3.403 0.150 0.320 -1.489 -0.513 -0.459 DATA CS_STAT_INFO N RMS: 2.806 ppm Count: 71 Average Difference: 0.096 +/- 2.824 ppm DATA CS_STAT_INFO HA RMS: 0.307 ppm Count: 65 Average Difference: 0.008 +/- 0.309 ppm DATA CS_STAT_INFO C RMS: 1.223 ppm Count: 71 Average Difference: -0.160 +/- 1.221 ppm DATA CS_STAT_INFO CA RMS: 2.072 ppm Count: 77 Average Difference: -0.175 +/- 2.078 ppm DATA CS_STAT_INFO CB RMS: 4.460 ppm Count: 70 Average Difference: -1.032 +/- 4.371 ppm DATA CS_STAT_INFO HN RMS: 0.556 ppm Count: 71 Average Difference: -0.079 +/- 0.554 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 12 (C): N 117.500 117.500 119.791 -2.291 RESID 12 (C): C 175.500 175.500 175.694 -0.194 RESID 12 (C): CA 53.700 53.700 57.934 -4.234 RESID 12 (C): CB 36.700 36.700 29.893 6.807 RESID 12 (C): H 8.280 8.280 8.585 -0.305 RESID 13 (G): N 108.700 108.700 108.168 0.532 RESID 13 (G): C 176.600 176.600 174.745 1.855 RESID 13 (G): CA 47.900 47.900 45.110 2.790 RESID 13 (G): H 8.080 8.080 8.725 -0.645 RESID 14 (R): N 123.300 123.300 118.760 4.540 RESID 14 (R): HA 3.960 3.960 4.157 -0.197 RESID 14 (R): C 179.300 179.300 177.256 2.044 RESID 14 (R): CA 59.200 59.200 55.962 3.238 RESID 14 (R): CB 29.100 29.100 28.342 0.758 RESID 14 (R): H 8.630 8.630 8.093 0.537 RESID 15 (E): N 121.900 121.900 121.043 0.857 RESID 15 (E): HA 4.170 4.170 3.956 0.214 RESID 15 (E): C 177.900 177.900 177.454 0.446 RESID 15 (E): CA 61.100 61.100 58.944 2.156 RESID 15 (E): CB 28.200 28.200 29.588 -1.388 RESID 15 (E): H 9.670 9.670 7.742 1.928 RESID 16 (L): N 119.400 119.400 119.686 -0.286 RESID 16 (L): CA 59.900 59.900 57.244 2.656 RESID 16 (L): H 8.090 8.090 8.292 -0.202 RESID 17 (E): HA 3.680 3.680 4.042 -0.362 RESID 17 (E): C 177.200 177.200 178.748 -1.548 RESID 17 (E): CA 59.300 59.300 59.093 0.207 RESID 17 (E): CB 29.000 29.000 29.625 -0.625 RESID 18 (Q): N 118.500 118.500 119.665 -1.165 RESID 18 (Q): HA 4.040 4.040 4.147 -0.107 RESID 18 (Q): C 177.200 177.200 178.090 -0.890 RESID 18 (Q): CA 59.000 59.000 58.520 0.480 RESID 18 (Q): CB 28.700 28.700 29.067 -0.367 RESID 18 (Q): H 8.560 8.560 7.508 1.052 RESID 19 (Y): N 120.700 120.700 119.010 1.690 RESID 19 (Y): HA 4.280 4.280 4.721 -0.441 RESID 19 (Y): C 176.600 176.600 178.719 -2.119 RESID 19 (Y): CA 62.100 62.100 59.827 2.273 RESID 19 (Y): CB 38.900 38.900 37.623 1.277 RESID 19 (Y): H 8.120 8.120 8.250 -0.130 RESID 20 (G): N 105.600 105.600 107.791 -2.191 RESID 20 (G): C 176.700 176.700 176.392 0.308 RESID 20 (G): CA 47.100 47.100 47.363 -0.263 RESID 20 (G): H 8.390 8.390 7.908 0.482 RESID 21 (Q): N 120.300 120.300 120.971 -0.671 RESID 21 (Q): HA 4.050 4.050 4.262 -0.212 RESID 21 (Q): C 178.000 178.000 178.308 -0.308 RESID 21 (Q): CA 58.600 58.600 59.269 -0.669 RESID 21 (Q): CB 27.600 27.600 28.503 -0.903 RESID 21 (Q): H 8.130 8.130 7.868 0.262 RESID 22 (C): N 121.500 121.500 118.677 2.823 RESID 22 (C): HA 4.280 4.280 4.352 -0.072 RESID 22 (C): C 175.400 175.400 178.077 -2.677 RESID 22 (C): CA 60.600 60.600 62.947 -2.347 RESID 22 (C): CB 39.900 39.900 26.555 13.345 RESID 22 (C): H 7.610 7.610 8.055 -0.445 RESID 23 (V): N 119.900 119.900 118.708 1.192 RESID 23 (V): HA 3.790 3.790 4.268 -0.478 RESID 23 (V): C 177.100 177.100 177.046 0.054 RESID 23 (V): CA 65.900 65.900 65.477 0.423 RESID 23 (V): CB 29.300 29.300 31.605 -2.305 RESID 23 (V): H 8.040 8.040 8.240 -0.200 RESID 24 (A): N 117.400 117.400 121.757 -4.357 RESID 24 (A): HA 4.100 4.100 4.179 -0.079 RESID 24 (A): C 178.600 178.600 179.092 -0.492 RESID 24 (A): CA 54.100 54.100 54.638 -0.538 RESID 24 (A): CB 17.900 17.900 18.718 -0.818 RESID 24 (A): H 7.430 7.430 7.709 -0.279 RESID 25 (A): N 116.100 116.100 121.043 -4.943 RESID 25 (A): HA 4.330 4.330 4.228 0.102 RESID 25 (A): C 178.100 178.100 177.962 0.138 RESID 25 (A): CA 52.600 52.600 53.863 -1.263 RESID 25 (A): CB 19.100 19.100 19.694 -0.594 RESID 25 (A): H 7.120 7.120 7.937 -0.817 RESID 26 (K): N 119.200 119.200 113.777 5.423 RESID 26 (K): CA 58.700 58.700 53.989 4.711 RESID 26 (K): CB 32.100 32.100 34.800 -2.700 RESID 26 (K): H 7.560 7.560 7.455 0.105 RESID 27 (P): HA 4.210 4.210 4.315 -0.105 RESID 27 (P): C 177.000 177.000 177.767 -0.767 RESID 27 (P): CA 65.900 65.900 65.670 0.230 RESID 27 (P): CB 31.600 31.600 32.322 -0.722 RESID 28 (E): N 114.600 114.600 117.996 -3.396 RESID 28 (E): HA 4.450 4.450 4.533 -0.083 RESID 28 (E): C 176.100 176.100 178.849 -2.749 RESID 28 (E): CA 57.200 57.200 58.381 -1.181 RESID 28 (E): CB 29.600 29.600 29.612 -0.012 RESID 28 (E): H 8.770 8.770 8.622 0.148 RESID 29 (S): N 111.000 111.000 114.880 -3.880 RESID 29 (S): HA 4.510 4.510 4.327 0.183 RESID 29 (S): C 176.600 176.600 176.251 0.349 RESID 29 (S): CA 58.500 58.500 60.565 -2.065 RESID 29 (S): CB 63.800 63.800 62.650 1.150 RESID 29 (S): H 7.750 7.750 8.480 -0.730 RESID 30 (W): N 125.000 125.000 123.256 1.744 RESID 30 (W): C 177.200 177.200 177.480 -0.280 RESID 30 (W): CA 60.000 60.000 59.893 0.107 RESID 30 (W): CB 29.500 29.500 28.834 0.666 RESID 30 (W): H 7.820 7.820 7.770 0.050 RESID 31 (Q): N 123.600 123.600 119.080 4.520 RESID 31 (Q): HA 4.450 4.450 3.215 1.235 RESID 31 (Q): C 176.800 176.800 177.362 -0.562 RESID 31 (Q): CA 59.900 59.900 57.666 2.234 RESID 31 (Q): CB 26.500 26.500 28.052 -1.552 RESID 31 (Q): H 8.240 8.240 7.304 0.936 RESID 32 (R): N 115.900 115.900 117.560 -1.660 RESID 32 (R): HA 4.280 4.280 4.176 0.104 RESID 32 (R): C 178.900 178.900 178.254 0.646 RESID 32 (R): CA 57.400 57.400 57.476 -0.076 RESID 32 (R): CB 31.300 31.300 29.981 1.319 RESID 32 (R): H 7.450 7.450 7.247 0.203 RESID 33 (D): N 117.700 117.700 118.680 -0.980 RESID 33 (D): HA 4.140 4.140 4.678 -0.538 RESID 33 (D): C 177.600 177.600 176.531 1.069 RESID 33 (D): CA 57.200 57.200 56.219 0.981 RESID 33 (D): CB 40.900 40.900 42.144 -1.244 RESID 33 (D): H 8.760 8.760 7.984 0.776 RESID 34 (C): N 113.300 113.300 117.967 -4.667 RESID 34 (C): HA 5.400 5.400 4.870 0.530 RESID 34 (C): C 175.800 175.800 175.068 0.732 RESID 34 (C): CA 53.100 53.100 56.202 -3.102 RESID 34 (C): CB 39.500 39.500 26.653 12.847 RESID 34 (C): H 8.260 8.260 7.466 0.794 RESID 35 (H): N 124.200 124.200 122.284 1.916 RESID 35 (H): HA 4.350 4.350 4.401 -0.051 RESID 35 (H): C 177.400 177.400 176.068 1.332 RESID 35 (H): CA 61.000 61.000 58.181 2.819 RESID 35 (H): CB 30.600 30.600 29.662 0.938 RESID 35 (H): H 7.520 7.520 8.243 -0.723 RESID 36 (Y): N 117.100 117.100 120.596 -3.496 RESID 36 (Y): HA 4.300 4.300 4.322 -0.022 RESID 36 (Y): C 177.700 177.700 177.179 0.521 RESID 36 (Y): CA 60.600 60.600 60.938 -0.338 RESID 36 (Y): CB 36.200 36.200 38.167 -1.967 RESID 36 (Y): H 8.930 8.930 7.484 1.446 RESID 37 (L): N 122.000 122.000 119.552 2.448 RESID 37 (L): HA 4.170 4.170 3.942 0.228 RESID 37 (L): C 179.400 179.400 178.707 0.693 RESID 37 (L): CA 56.500 56.500 58.437 -1.937 RESID 37 (L): CB 42.400 42.400 41.675 0.725 RESID 37 (L): H 6.940 6.940 8.057 -1.117 RESID 38 (K): N 125.300 125.300 118.805 6.495 RESID 38 (K): C 179.600 179.600 179.005 0.595 RESID 38 (K): CA 59.600 59.600 59.436 0.164 RESID 38 (K): CB 31.000 31.000 32.297 -1.297 RESID 38 (K): H 7.880 7.880 7.441 0.439 RESID 39 (M): N 117.600 117.600 117.193 0.407 RESID 39 (M): HA 4.120 4.120 4.065 0.055 RESID 39 (M): C 178.900 178.900 178.377 0.523 RESID 39 (M): CA 57.200 57.200 59.053 -1.853 RESID 39 (M): CB 30.000 30.000 32.241 -2.241 RESID 39 (M): H 8.090 8.090 7.538 0.552 RESID 40 (S): N 115.900 115.900 115.279 0.621 RESID 40 (S): HA 4.290 4.290 4.255 0.035 RESID 40 (S): C 177.400 177.400 176.167 1.233 RESID 40 (S): CA 61.700 61.700 61.247 0.453 RESID 40 (S): CB 62.500 62.500 62.966 -0.466 RESID 40 (S): H 7.600 7.600 7.583 0.017 RESID 41 (I): N 121.900 121.900 122.103 -0.203 RESID 41 (I): HA 3.540 3.540 3.617 -0.077 RESID 41 (I): C 177.500 177.500 177.286 0.214 RESID 41 (I): CA 66.100 66.100 64.984 1.116 RESID 41 (I): CB 37.900 37.900 37.731 0.169 RESID 41 (I): H 7.540 7.540 7.713 -0.173 RESID 42 (A): N 122.600 122.600 119.869 2.731 RESID 42 (A): HA 4.180 4.180 3.978 0.202 RESID 42 (A): C 180.200 180.200 179.286 0.914 RESID 42 (A): CA 54.800 54.800 54.792 0.008 RESID 42 (A): CB 17.300 17.300 18.236 -0.937 RESID 42 (A): H 7.420 7.420 7.652 -0.232 RESID 43 (Q): N 118.400 118.400 117.843 0.557 RESID 43 (Q): HA 3.970 3.970 4.160 -0.190 RESID 43 (Q): C 178.500 178.500 178.579 -0.079 RESID 43 (Q): CA 58.700 58.700 58.641 0.059 RESID 43 (Q): CB 27.800 27.800 28.930 -1.130 RESID 43 (Q): H 8.290 8.290 7.723 0.567 RESID 44 (C): N 119.500 119.500 119.322 0.178 RESID 44 (C): HA 4.090 4.090 4.214 -0.124 RESID 44 (C): C 176.500 176.500 177.324 -0.824 RESID 44 (C): CA 60.300 60.300 62.600 -2.300 RESID 44 (C): CB 39.900 39.900 26.693 13.207 RESID 44 (C): H 7.590 7.590 8.401 -0.811 RESID 45 (T): N 113.000 113.000 112.583 0.417 RESID 45 (T): C 175.900 175.900 174.532 1.368 RESID 45 (T): CA 65.400 65.400 64.524 0.876 RESID 45 (T): CB 68.800 68.800 68.602 0.198 RESID 45 (T): H 8.810 8.810 7.794 1.016 RESID 46 (S): N 113.200 113.200 115.121 -1.921 RESID 46 (S): HA 4.380 4.380 4.701 -0.321 RESID 46 (S): C 175.600 175.600 174.115 1.485 RESID 46 (S): CA 60.000 60.000 59.248 0.752 RESID 46 (S): CB 63.900 63.900 63.480 0.420 RESID 46 (S): H 7.890 7.890 7.435 0.455 RESID 47 (S): N 114.100 114.100 114.890 -0.790 RESID 47 (S): HA 4.390 4.390 4.482 -0.092 RESID 47 (S): CA 59.100 59.100 59.489 -0.389 RESID 47 (S): CB 64.800 64.800 63.766 1.034 RESID 47 (S): H 7.770 7.770 7.605 0.165 RESID 52 (R): HA 4.590 4.590 4.008 0.582 RESID 52 (R): C 178.500 178.500 177.886 0.614 RESID 52 (R): CA 60.000 60.000 58.911 1.089 RESID 53 (Q): N 117.700 117.700 118.604 -0.904 RESID 53 (Q): C 175.000 175.000 178.043 -3.043 RESID 53 (Q): CA 60.200 60.200 58.684 1.516 RESID 53 (Q): H 8.110 8.110 8.483 -0.373 RESID 54 (I): N 121.200 121.200 119.094 2.106 RESID 54 (I): HA 3.320 3.320 3.736 -0.416 RESID 54 (I): C 178.700 178.700 178.559 0.141 RESID 54 (I): CA 66.000 66.000 64.398 1.602 RESID 54 (I): CB 37.700 37.700 37.674 0.026 RESID 54 (I): H 7.820 7.820 7.821 -0.001 RESID 55 (R): N 118.900 118.900 119.779 -0.879 RESID 55 (R): HA 4.310 4.310 3.999 0.311 RESID 55 (R): C 178.600 178.600 178.945 -0.345 RESID 55 (R): CA 59.900 59.900 58.472 1.428 RESID 55 (R): CB 31.500 31.500 29.296 2.204 RESID 55 (R): H 8.250 8.250 7.792 0.458 RESID 56 (Q): N 115.800 115.800 117.880 -2.080 RESID 56 (Q): C 178.100 178.100 176.269 1.831 RESID 56 (Q): CA 58.000 58.000 57.707 0.293 RESID 56 (Q): CB 28.800 28.800 28.467 0.333 RESID 56 (Q): H 7.920 7.920 7.494 0.426 RESID 57 (A): N 121.600 121.600 119.989 1.611 RESID 57 (A): HA 4.180 4.180 4.125 0.055 RESID 57 (A): C 179.600 179.600 178.214 1.386 RESID 57 (A): CA 54.500 54.500 53.312 1.188 RESID 57 (A): CB 18.900 18.900 19.002 -0.102 RESID 57 (A): H 8.490 8.490 7.318 1.172 RESID 58 (C): N 114.000 114.000 118.185 -4.185 RESID 58 (C): HA 5.130 5.130 4.330 0.800 RESID 58 (C): C 175.000 175.000 174.385 0.615 RESID 58 (C): CA 52.700 52.700 60.362 -7.662 RESID 58 (C): CB 39.800 39.800 25.067 14.733 RESID 58 (C): H 8.370 8.370 7.459 0.911 RESID 59 (A): N 124.900 124.900 127.979 -3.079 RESID 59 (A): HA 4.270 4.270 4.335 -0.065 RESID 59 (A): C 179.200 179.200 178.713 0.487 RESID 59 (A): CA 56.500 56.500 53.202 3.298 RESID 59 (A): CB 18.800 18.800 19.890 -1.090 RESID 59 (A): H 7.200 7.200 8.110 -0.910 RESID 60 (Q): N 115.800 115.800 119.590 -3.790 RESID 60 (Q): HA 4.480 4.480 4.137 0.343 RESID 60 (Q): CA 61.200 61.200 60.360 0.840 RESID 60 (Q): CB 24.700 24.700 26.398 -1.698 RESID 60 (Q): H 9.040 9.040 8.793 0.247 RESID 61 (P): C 179.700 179.700 178.169 1.531 RESID 61 (P): CA 65.600 65.600 65.132 0.468 RESID 61 (P): CB 30.800 30.800 31.224 -0.424 RESID 62 (F): N 120.500 120.500 119.119 1.381 RESID 62 (F): HA 4.280 4.280 4.315 -0.035 RESID 62 (F): C 176.400 176.400 176.741 -0.341 RESID 62 (F): CA 62.400 62.400 60.943 1.457 RESID 62 (F): CB 38.600 38.600 39.296 -0.696 RESID 62 (F): H 8.500 8.500 8.164 0.336 RESID 63 (E): N 120.200 120.200 119.840 0.360 RESID 63 (E): HA 4.030 4.030 3.828 0.202 RESID 63 (E): C 179.300 179.300 178.439 0.861 RESID 63 (E): CA 59.200 59.200 59.583 -0.383 RESID 63 (E): CB 28.500 28.500 29.574 -1.074 RESID 63 (E): H 8.900 8.900 8.171 0.729 RESID 64 (A): N 120.600 120.600 122.682 -2.082 RESID 64 (A): HA 3.870 3.870 3.844 0.026 RESID 64 (A): C 180.500 180.500 179.654 0.846 RESID 64 (A): CA 54.700 54.700 55.109 -0.409 RESID 64 (A): CB 18.100 18.100 18.081 0.019 RESID 64 (A): H 8.150 8.150 7.259 0.891 RESID 65 (F): N 120.000 120.000 116.251 3.749 RESID 65 (F): HA 4.320 4.320 4.120 0.200 RESID 65 (F): C 175.400 175.400 177.574 -2.174 RESID 65 (F): CA 59.800 59.800 59.541 0.259 RESID 65 (F): CB 38.000 38.000 37.764 0.236 RESID 65 (F): H 7.810 7.810 6.929 0.881 RESID 66 (E): N 119.400 119.400 120.183 -0.783 RESID 66 (E): HA 4.170 4.170 3.745 0.425 RESID 66 (E): C 178.800 178.800 178.742 0.058 RESID 66 (E): CA 60.200 60.200 59.317 0.883 RESID 66 (E): CB 29.100 29.100 29.098 0.002 RESID 66 (E): H 8.330 8.330 7.677 0.653 RESID 67 (E): N 118.600 118.600 119.004 -0.404 RESID 67 (E): HA 3.970 3.970 4.159 -0.189 RESID 67 (E): C 177.700 177.700 178.569 -0.869 RESID 67 (E): CA 58.800 58.800 59.083 -0.283 RESID 67 (E): CB 28.700 28.700 29.398 -0.698 RESID 67 (E): H 8.240 8.240 8.011 0.229 RESID 68 (C): N 119.100 119.100 119.528 -0.428 RESID 68 (C): HA 4.080 4.080 4.211 -0.131 RESID 68 (C): C 177.900 177.900 177.115 0.785 RESID 68 (C): CA 60.600 60.600 63.438 -2.838 RESID 68 (C): CB 39.000 39.000 26.383 12.617 RESID 68 (C): H 7.580 7.580 7.547 0.033 RESID 69 (L): N 122.000 122.000 117.521 4.479 RESID 69 (L): HA 3.700 3.700 4.211 -0.511 RESID 69 (L): C 179.300 179.300 179.306 -0.006 RESID 69 (L): CA 57.600 57.600 57.127 0.473 RESID 69 (L): CB 41.000 41.000 40.696 0.304 RESID 69 (L): H 8.090 8.090 7.754 0.336 RESID 70 (R): N 117.400 117.400 119.222 -1.822 RESID 70 (R): HA 4.010 4.010 4.019 -0.009 RESID 70 (R): C 178.500 178.500 178.551 -0.051 RESID 70 (R): CA 58.700 58.700 58.526 0.174 RESID 70 (R): CB 30.100 30.100 29.970 0.130 RESID 70 (R): H 7.600 7.600 7.490 0.110 RESID 71 (Q): N 115.800 115.800 115.907 -0.107 RESID 71 (Q): HA 4.290 4.290 4.411 -0.121 RESID 71 (Q): C 176.200 176.200 176.850 -0.650 RESID 71 (Q): CA 56.400 56.400 57.345 -0.945 RESID 71 (Q): CB 29.200 29.200 30.363 -1.163 RESID 71 (Q): H 7.580 7.580 7.720 -0.140 RESID 72 (N): N 118.600 118.600 117.851 0.749 RESID 72 (N): HA 4.990 4.990 4.954 0.036 RESID 72 (N): C 174.800 174.800 175.624 -0.824 RESID 72 (N): CA 53.000 53.000 52.332 0.668 RESID 72 (N): CB 39.800 39.800 38.046 1.754 RESID 72 (N): H 7.750 7.750 8.319 -0.569 RESID 73 (E): N 120.200 120.200 121.902 -1.702 RESID 73 (E): HA 3.960 3.960 3.883 0.077 RESID 73 (E): C 176.800 176.800 176.881 -0.081 RESID 73 (E): CA 59.200 59.200 59.749 -0.549 RESID 73 (E): CB 29.100 29.100 29.784 -0.684 RESID 73 (E): H 7.950 7.950 8.256 -0.306 RESID 74 (A): N 119.200 119.200 118.713 0.487 RESID 74 (A): HA 4.360 4.360 4.437 -0.077 RESID 74 (A): C 175.400 175.400 176.964 -1.564 RESID 74 (A): CA 52.100 52.100 51.748 0.352 RESID 74 (A): CB 18.200 18.200 18.099 0.101 RESID 74 (A): H 8.320 8.320 8.062 0.258 RESID 75 (A): N 124.400 124.400 121.827 2.573 RESID 75 (A): HA 4.380 4.380 4.664 -0.284 RESID 75 (A): C 177.200 177.200 178.120 -0.920 RESID 75 (A): CA 51.400 51.400 51.817 -0.417 RESID 75 (A): CB 18.000 18.000 19.636 -1.636 RESID 75 (A): H 7.900 7.900 7.798 0.102 RESID 76 (V): N 118.400 118.400 118.509 -0.109 RESID 76 (V): HA 3.790 3.790 4.177 -0.387 RESID 76 (V): CA 65.100 65.100 64.078 1.022 RESID 76 (V): CB 31.300 31.300 31.137 0.163 RESID 76 (V): H 8.100 8.100 8.368 -0.268 RESID 77 (G): C 175.900 175.900 175.384 0.516 RESID 77 (G): CA 46.400 46.400 46.327 0.073 RESID 78 (N): N 119.300 119.300 118.676 0.624 RESID 78 (N): HA 4.600 4.600 4.821 -0.221 RESID 78 (N): C 176.700 176.700 175.170 1.530 RESID 78 (N): CA 54.500 54.500 53.386 1.114 RESID 78 (N): CB 37.300 37.300 40.428 -3.128 RESID 78 (N): H 8.200 8.200 7.908 0.292 RESID 79 (C): N 117.200 117.200 116.026 1.174 RESID 79 (C): HA 5.400 5.400 4.792 0.608 RESID 79 (C): C 175.800 175.800 172.730 3.070 RESID 79 (C): CA 53.500 53.500 55.904 -2.404 RESID 79 (C): CB 39.300 39.300 30.731 8.569 RESID 79 (C): H 8.330 8.330 7.478 0.852 RESID 80 (A): N 125.000 125.000 124.484 0.516 RESID 80 (A): HA 4.150 4.150 4.715 -0.565 RESID 80 (A): C 179.900 179.900 177.410 2.490 RESID 80 (A): CA 56.200 56.200 50.527 5.673 RESID 80 (A): CB 18.200 18.200 19.428 -1.228 RESID 80 (A): H 7.700 7.700 8.493 -0.793 RESID 81 (E): N 118.900 118.900 126.549 -7.649 RESID 81 (E): HA 3.950 3.950 3.725 0.225 RESID 81 (E): CA 59.000 59.000 59.464 -0.464 RESID 81 (E): CB 28.900 28.900 29.079 -0.179 RESID 81 (E): H 8.920 8.920 8.930 -0.010 RESID 82 (H): C 178.500 178.500 177.155 1.345 RESID 82 (H): CA 56.100 56.100 59.809 -3.709 RESID 83 (M): N 118.800 118.800 118.033 0.767 RESID 83 (M): C 177.200 177.200 178.430 -1.230 RESID 83 (M): CA 58.900 58.900 57.471 1.429 RESID 83 (M): CB 31.300 31.300 32.424 -1.124 RESID 83 (M): H 7.460 7.460 7.871 -0.411 RESID 84 (R): N 119.500 119.500 119.648 -0.148 RESID 84 (R): HA 3.910 3.910 3.811 0.099 RESID 84 (R): C 178.600 178.600 177.904 0.696 RESID 84 (R): CA 59.900 59.900 58.623 1.277 RESID 84 (R): CB 29.500 29.500 28.557 0.943 RESID 84 (R): H 8.220 8.220 8.231 -0.011 RESID 85 (R): N 117.900 117.900 120.270 -2.370 RESID 85 (R): HA 3.920 3.920 4.184 -0.264 RESID 85 (R): C 179.700 179.700 178.731 0.969 RESID 85 (R): CA 59.500 59.500 60.232 -0.732 RESID 85 (R): CB 30.000 30.000 30.115 -0.115 RESID 85 (R): H 8.100 8.100 8.120 -0.020 RESID 86 (F): N 119.700 119.700 118.231 1.469 RESID 86 (F): HA 4.350 4.350 4.315 0.035 RESID 86 (F): C 175.600 175.600 177.736 -2.136 RESID 86 (F): CA 61.100 61.100 61.206 -0.106 RESID 86 (F): CB 37.800 37.800 39.142 -1.342 RESID 86 (F): H 7.930 7.930 7.642 0.288 RESID 87 (L): N 120.400 120.400 120.327 0.073 RESID 87 (L): HA 3.710 3.710 3.927 -0.217 RESID 87 (L): C 179.200 179.200 178.784 0.416 RESID 87 (L): CA 57.700 57.700 58.206 -0.506 RESID 87 (L): CB 40.300 40.300 41.719 -1.419 RESID 87 (L): H 8.640 8.640 7.472 1.168 RESID 88 (Q): N 118.200 118.200 118.439 -0.239 RESID 88 (Q): HA 4.040 4.040 4.090 -0.050 RESID 88 (Q): C 178.000 178.000 178.850 -0.850 RESID 88 (Q): CA 58.700 58.700 59.021 -0.321 RESID 88 (Q): CB 28.000 28.000 28.455 -0.455 RESID 88 (Q): H 8.380 8.380 8.777 -0.397 RESID 89 (C): N 119.000 119.000 116.982 2.018 RESID 89 (C): HA 4.050 4.050 4.270 -0.220 RESID 89 (C): C 176.600 176.600 177.320 -0.720 RESID 89 (C): CA 60.100 60.100 62.246 -2.146 RESID 89 (C): CB 39.500 39.500 25.613 13.886 RESID 89 (C): H 7.390 7.390 8.185 -0.795 RESID 90 (A): N 122.900 122.900 122.591 0.309 RESID 90 (A): HA 3.910 3.910 4.111 -0.201 RESID 90 (A): C 179.200 179.200 179.330 -0.130 RESID 90 (A): CA 54.700 54.700 54.667 0.033 RESID 90 (A): CB 17.800 17.800 18.156 -0.356 RESID 90 (A): H 8.410 8.410 7.485 0.925 RESID 91 (E): N 115.800 115.800 118.511 -2.711 RESID 91 (E): HA 4.150 4.150 4.074 0.076 RESID 91 (E): C 177.400 177.400 178.637 -1.237 RESID 91 (E): CA 57.900 57.900 58.543 -0.643 RESID 91 (E): CB 29.400 29.400 29.672 -0.272 RESID 91 (E): H 7.880 7.880 8.020 -0.140 RESID 92 (Q): N 115.500 115.500 117.723 -2.223 RESID 92 (Q): HA 4.290 4.290 4.164 0.126 RESID 92 (Q): C 176.600 176.600 176.285 0.315 RESID 92 (Q): CA 56.300 56.300 57.639 -1.339 RESID 92 (Q): CB 28.900 28.900 29.374 -0.474 RESID 92 (Q): H 7.450 7.450 7.897 -0.447 N HA C CA CB H RESID 13 (G): 0.532 ----- 1.855 2.790 ----- -0.645 RESID 14 (R): 4.540 -0.197 2.044 3.238 0.758 0.537 RESID 15 (E): 0.857 0.214 0.446 2.156 -1.388 1.928 RESID 16 (L): -0.286 ----- ----- 2.656 ----- -0.202 RESID 17 (E): ----- -0.362 -1.548 0.207 -0.625 ----- RESID 18 (Q): -1.165 -0.107 -0.890 0.480 -0.367 1.052 RESID 19 (Y): 1.690 -0.441 -2.119 2.273 1.277 -0.130 RESID 20 (G): -2.191 ----- 0.308 -0.263 ----- 0.482 RESID 21 (Q): -0.671 -0.212 -0.308 -0.669 -0.903 0.262 RESID 22 (C): 2.823 -0.072 -2.677 -2.347 13.345 -0.445 RESID 23 (V): 1.192 -0.478 0.054 0.423 -2.305 -0.200 RESID 24 (A): -4.357 -0.079 -0.492 -0.538 -0.818 -0.279 RESID 25 (A): -4.943 0.102 0.138 -1.263 -0.594 -0.817 RESID 26 (K): 5.423 ----- ----- 4.711 -2.700 0.105 RESID 27 (P): ----- -0.105 -0.767 0.230 -0.722 ----- RESID 28 (E): -3.396 -0.083 -2.749 -1.181 -0.012 0.148 RESID 29 (S): -3.880 0.183 0.349 -2.065 1.150 -0.730 RESID 30 (W): 1.744 ----- -0.280 0.107 0.666 0.050 RESID 31 (Q): 4.520 1.235 -0.562 2.234 -1.552 0.936 RESID 32 (R): -1.660 0.104 0.646 -0.076 1.319 0.203 RESID 33 (D): -0.980 -0.538 1.069 0.981 -1.244 0.776 RESID 34 (C): -4.667 0.530 0.732 -3.102 12.847 0.794 RESID 35 (H): 1.916 -0.051 1.332 2.819 0.938 -0.723 RESID 36 (Y): -3.496 -0.022 0.521 -0.338 -1.967 1.446 RESID 37 (L): 2.448 0.228 0.693 -1.937 0.725 -1.117 RESID 38 (K): 6.495 ----- 0.595 0.164 -1.297 0.439 RESID 39 (M): 0.407 0.055 0.523 -1.853 -2.241 0.552 RESID 40 (S): 0.621 0.035 1.233 0.453 -0.466 0.017 RESID 41 (I): -0.203 -0.077 0.214 1.116 0.169 -0.173 RESID 42 (A): 2.731 0.202 0.914 0.008 -0.937 -0.232 RESID 43 (Q): 0.557 -0.190 -0.079 0.059 -1.130 0.567 RESID 44 (C): 0.178 -0.124 -0.824 -2.300 13.207 -0.811 RESID 45 (T): 0.417 ----- 1.368 0.876 0.198 1.016 RESID 46 (S): -1.921 -0.321 1.485 0.752 0.420 0.455 RESID 47 (S): -0.790 -0.092 ----- -0.389 1.034 0.165 RESID 52 (R): ----- 0.582 0.614 1.089 ----- ----- RESID 53 (Q): -0.904 ----- -3.043 1.516 ----- -0.373 RESID 54 (I): 2.106 -0.416 0.141 1.602 0.026 -0.001 RESID 55 (R): -0.879 0.311 -0.345 1.428 2.204 0.458 RESID 56 (Q): -2.080 ----- 1.831 0.293 0.333 0.426 RESID 57 (A): 1.611 0.055 1.386 1.188 -0.102 1.172 RESID 58 (C): -4.185 0.800 0.615 -7.662 14.733 0.911 RESID 59 (A): -3.079 -0.065 0.487 3.298 -1.090 -0.910 RESID 60 (Q): -3.790 0.343 ----- 0.840 -1.698 0.247 RESID 61 (P): ----- ----- 1.531 0.468 -0.424 ----- RESID 62 (F): 1.381 -0.035 -0.341 1.457 -0.696 0.336 RESID 63 (E): 0.360 0.202 0.861 -0.383 -1.074 0.729 RESID 64 (A): -2.082 0.026 0.846 -0.409 0.019 0.891 RESID 65 (F): 3.749 0.200 -2.174 0.259 0.236 0.881 RESID 66 (E): -0.783 0.425 0.058 0.883 0.002 0.653 RESID 67 (E): -0.404 -0.189 -0.869 -0.283 -0.698 0.229 RESID 68 (C): -0.428 -0.131 0.785 -2.838 12.617 0.033 RESID 69 (L): 4.479 -0.511 -0.006 0.473 0.304 0.336 RESID 70 (R): -1.822 -0.009 -0.051 0.174 0.130 0.110 RESID 71 (Q): -0.107 -0.121 -0.650 -0.945 -1.163 -0.140 RESID 72 (N): 0.749 0.036 -0.824 0.668 1.754 -0.569 RESID 73 (E): -1.702 0.077 -0.081 -0.549 -0.684 -0.306 RESID 74 (A): 0.487 -0.077 -1.564 0.352 0.101 0.258 RESID 75 (A): 2.573 -0.284 -0.920 -0.417 -1.636 0.102 RESID 76 (V): -0.109 -0.387 ----- 1.022 0.163 -0.268 RESID 77 (G): ----- ----- 0.516 0.073 ----- ----- RESID 78 (N): 0.624 -0.221 1.530 1.114 -3.128 0.292 RESID 79 (C): 1.174 0.608 3.070 -2.404 8.569 0.852 RESID 80 (A): 0.516 -0.565 2.490 5.673 -1.228 -0.793 RESID 81 (E): -7.649 0.225 ----- -0.464 -0.179 -0.010 RESID 82 (H): ----- ----- 1.345 -3.709 ----- ----- RESID 83 (M): 0.767 ----- -1.230 1.429 -1.124 -0.411 RESID 84 (R): -0.148 0.099 0.696 1.277 0.943 -0.011 RESID 85 (R): -2.370 -0.264 0.969 -0.732 -0.115 -0.020 RESID 86 (F): 1.469 0.035 -2.136 -0.106 -1.342 0.288 RESID 87 (L): 0.073 -0.217 0.416 -0.506 -1.419 1.168 RESID 88 (Q): -0.239 -0.050 -0.850 -0.321 -0.455 -0.397 RESID 89 (C): 2.018 -0.220 -0.720 -2.146 13.886 -0.795 RESID 90 (A): 0.309 -0.201 -0.130 0.033 -0.356 0.925 RESID 91 (E): -2.711 0.076 -1.237 -0.643 -0.272 -0.140 RESID 92 (Q): -2.223 0.126 0.315 -1.339 -0.474 -0.447 DATA CS_STAT_INFO N RMS: 2.562 ppm Count: 71 Average Difference: 0.156 +/- 2.575 ppm DATA CS_STAT_INFO HA RMS: 0.315 ppm Count: 65 Average Difference: 0.008 +/- 0.317 ppm DATA CS_STAT_INFO C RMS: 1.216 ppm Count: 71 Average Difference: -0.090 +/- 1.221 ppm DATA CS_STAT_INFO CA RMS: 1.933 ppm Count: 77 Average Difference: -0.090 +/- 1.944 ppm DATA CS_STAT_INFO CB RMS: 4.287 ppm Count: 70 Average Difference: -1.004 +/- 4.198 ppm DATA CS_STAT_INFO HN RMS: 0.632 ppm Count: 71 Average Difference: -0.152 +/- 0.617 ppm