For BMRB entry 25493: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 7 (A): N 123.700 123.700 122.644 1.056 RESID 7 (A): HA 4.420 4.420 4.428 -0.008 RESID 7 (A): C 176.700 176.700 175.379 1.321 RESID 7 (A): CA 51.600 51.600 51.734 -0.134 RESID 7 (A): CB 19.900 19.900 20.978 -1.078 RESID 7 (A): H 8.040 8.040 7.920 0.120 RESID 8 (S): N 117.100 117.100 116.476 0.624 RESID 8 (S): HA 4.750 4.750 4.251 0.499 RESID 8 (S): CA 56.000 56.000 56.760 -0.759 RESID 8 (S): CB 63.300 63.300 63.326 -0.026 RESID 8 (S): H 8.430 8.430 8.268 0.162 RESID 9 (P): HA 3.940 3.940 3.889 0.051 RESID 9 (P): C 177.400 177.400 178.353 -0.953 RESID 9 (P): CA 65.800 65.800 65.490 0.310 RESID 9 (P): CB 32.000 32.000 31.694 0.306 RESID 10 (Q): N 116.000 116.000 115.967 0.033 RESID 10 (Q): HA 3.660 3.660 3.980 -0.320 RESID 10 (Q): C 177.500 177.500 178.401 -0.901 RESID 10 (Q): CA 60.300 60.300 59.437 0.863 RESID 10 (Q): CB 27.500 27.500 27.877 -0.377 RESID 10 (Q): H 8.350 8.350 8.535 -0.185 RESID 11 (Q): N 119.200 119.200 119.278 -0.078 RESID 11 (Q): HA 4.080 4.080 4.098 -0.018 RESID 11 (Q): C 179.600 179.600 178.283 1.317 RESID 11 (Q): CA 58.900 58.900 58.300 0.600 RESID 11 (Q): CB 28.600 28.600 28.165 0.435 RESID 11 (Q): H 7.680 7.680 7.703 -0.023 RESID 12 (I): N 121.300 121.300 115.073 6.227 RESID 12 (I): HA 3.530 3.530 3.841 -0.311 RESID 12 (I): C 177.200 177.200 177.141 0.059 RESID 12 (I): CA 65.300 65.300 63.772 1.528 RESID 12 (I): CB 37.400 37.400 37.166 0.234 RESID 12 (I): H 8.190 8.190 8.203 -0.013 RESID 13 (R): N 120.200 120.200 121.982 -1.782 RESID 13 (R): HA 3.740 3.740 3.883 -0.143 RESID 13 (R): C 177.700 177.700 177.922 -0.222 RESID 13 (R): CA 60.300 60.300 60.042 0.258 RESID 13 (R): CB 28.200 28.200 29.985 -1.785 RESID 13 (R): H 8.320 8.320 7.865 0.455 RESID 14 (D): N 119.200 119.200 117.252 1.948 RESID 14 (D): HA 4.330 4.330 4.526 -0.196 RESID 14 (D): C 178.800 178.800 176.756 2.044 RESID 14 (D): CA 58.000 58.000 55.907 2.093 RESID 14 (D): CB 39.600 39.600 40.614 -1.014 RESID 14 (D): H 8.280 8.280 8.028 0.252 RESID 15 (R): N 120.400 120.400 117.833 2.567 RESID 15 (R): HA 3.970 3.970 4.414 -0.444 RESID 15 (R): C 179.300 179.300 176.880 2.420 RESID 15 (R): CA 59.200 59.200 56.543 2.657 RESID 15 (R): CB 30.000 30.000 31.721 -1.721 RESID 15 (R): H 7.980 7.980 7.608 0.372 RESID 16 (L): N 120.500 120.500 120.108 0.392 RESID 16 (L): HA 3.970 3.970 4.412 -0.442 RESID 16 (L): C 178.500 178.500 177.156 1.344 RESID 16 (L): CA 58.100 58.100 57.922 0.178 RESID 16 (L): CB 41.200 41.200 43.070 -1.870 RESID 16 (L): H 8.210 8.210 8.475 -0.265 RESID 17 (L): N 116.100 116.100 119.777 -3.677 RESID 17 (L): HA 4.000 4.000 4.105 -0.105 RESID 17 (L): C 179.400 179.400 179.136 0.264 RESID 17 (L): CA 57.600 57.600 57.795 -0.195 RESID 17 (L): CB 41.700 41.700 41.163 0.537 RESID 17 (L): H 8.310 8.310 8.372 -0.062 RESID 18 (Q): N 114.300 114.300 116.872 -2.572 RESID 18 (Q): HA 4.240 4.240 4.238 0.002 RESID 18 (Q): C 176.700 176.700 177.109 -0.409 RESID 18 (Q): CA 57.000 57.000 56.902 0.098 RESID 18 (Q): CB 28.800 28.800 28.070 0.730 RESID 18 (Q): H 7.460 7.460 7.877 -0.417 RESID 19 (A): N 120.800 120.800 121.658 -0.858 RESID 19 (A): HA 4.490 4.490 4.152 0.338 RESID 19 (A): C 176.000 176.000 177.360 -1.360 RESID 19 (A): CA 52.600 52.600 54.063 -1.463 RESID 19 (A): CB 22.100 22.100 19.318 2.782 RESID 19 (A): H 7.770 7.770 7.396 0.374 RESID 20 (I): N 113.500 113.500 111.391 2.109 RESID 20 (I): HA 5.200 5.200 4.638 0.561 RESID 20 (I): C 173.600 173.600 174.022 -0.422 RESID 20 (I): CA 59.200 59.200 59.055 0.145 RESID 20 (I): CB 41.800 41.800 40.230 1.570 RESID 20 (I): H 7.360 7.360 7.305 0.055 RESID 21 (D): N 122.500 122.500 119.009 3.491 RESID 21 (D): HA 4.980 4.980 5.084 -0.104 RESID 21 (D): CA 52.100 52.100 51.606 0.494 RESID 21 (D): CB 41.200 41.200 41.648 -0.448 RESID 21 (D): H 8.530 8.530 8.283 0.247 RESID 22 (P): HA 4.450 4.450 4.422 0.028 RESID 22 (P): C 177.500 177.500 176.495 1.005 RESID 22 (P): CA 65.200 65.200 63.368 1.832 RESID 22 (P): CB 31.900 31.900 31.578 0.322 RESID 23 (Q): N 115.900 115.900 119.650 -3.750 RESID 23 (Q): HA 4.420 4.420 4.183 0.237 RESID 23 (Q): C 174.800 174.800 175.357 -0.557 RESID 23 (Q): CA 55.400 55.400 57.999 -2.599 RESID 23 (Q): CB 28.700 28.700 30.252 -1.552 RESID 23 (Q): H 7.950 7.950 8.007 -0.057 RESID 24 (S): N 107.900 107.900 107.985 -0.085 RESID 24 (S): HA 3.730 3.730 4.631 -0.901 RESID 24 (S): C 173.200 173.200 174.008 -0.808 RESID 24 (S): CA 60.300 60.300 57.407 2.893 RESID 24 (S): CB 60.300 60.300 64.206 -3.906 RESID 24 (S): H 8.270 8.270 8.245 0.025 RESID 25 (N): N 117.000 117.000 121.902 -4.902 RESID 25 (N): HA 4.530 4.530 4.813 -0.283 RESID 25 (N): C 175.600 175.600 174.652 0.948 RESID 25 (N): CA 52.800 52.800 53.669 -0.869 RESID 25 (N): CB 38.500 38.500 39.682 -1.182 RESID 25 (N): H 8.500 8.500 7.732 0.768 RESID 26 (I): N 122.400 122.400 117.570 4.830 RESID 26 (I): HA 3.820 3.820 4.142 -0.322 RESID 26 (I): C 176.400 176.400 176.661 -0.261 RESID 26 (I): CA 63.600 63.600 61.368 2.232 RESID 26 (I): CB 38.600 38.600 39.447 -0.847 RESID 26 (I): H 8.890 8.890 8.460 0.430 RESID 27 (R): N 127.600 127.600 117.301 10.299 RESID 27 (R): HA 4.530 4.530 3.884 0.646 RESID 27 (R): C 176.000 176.000 176.163 -0.163 RESID 27 (R): CA 56.500 56.500 58.835 -2.335 RESID 27 (R): CB 31.400 31.400 28.987 2.413 RESID 27 (R): H 9.070 9.070 8.417 0.653 RESID 28 (N): N 117.300 117.300 118.664 -1.364 RESID 28 (N): HA 4.930 4.930 4.936 -0.006 RESID 28 (N): C 174.300 174.300 174.962 -0.662 RESID 28 (N): CA 51.600 51.600 51.809 -0.210 RESID 28 (N): CB 39.000 39.000 38.539 0.461 RESID 28 (N): H 7.510 7.510 8.413 -0.903 RESID 29 (M): N 125.700 125.700 122.245 3.455 RESID 29 (M): HA 4.190 4.190 4.167 0.023 RESID 29 (M): C 177.300 177.300 176.775 0.525 RESID 29 (M): CA 57.600 57.600 58.635 -1.035 RESID 29 (M): CB 31.400 31.400 32.813 -1.413 RESID 29 (M): H 8.940 8.940 8.502 0.438 RESID 30 (V): N 118.600 118.600 115.525 3.075 RESID 30 (V): HA 3.520 3.520 3.753 -0.233 RESID 30 (V): C 178.800 178.800 177.018 1.782 RESID 30 (V): CA 66.900 66.900 65.181 1.719 RESID 30 (V): CB 31.500 31.500 30.441 1.059 RESID 30 (V): H 7.910 7.910 7.841 0.069 RESID 31 (A): N 120.600 120.600 122.862 -2.262 RESID 31 (A): HA 4.130 4.130 4.138 -0.008 RESID 31 (A): C 180.300 180.300 179.524 0.776 RESID 31 (A): CA 54.300 54.300 54.982 -0.682 RESID 31 (A): CB 18.900 18.900 18.243 0.657 RESID 31 (A): H 7.270 7.270 7.839 -0.569 RESID 32 (V): N 117.900 117.900 117.561 0.339 RESID 32 (V): HA 3.380 3.380 3.890 -0.510 RESID 32 (V): C 177.700 177.700 176.722 0.978 RESID 32 (V): CA 67.700 67.700 64.315 3.385 RESID 32 (V): CB 30.900 30.900 32.225 -1.325 RESID 32 (V): H 7.640 7.640 7.411 0.229 RESID 33 (L): N 119.900 119.900 119.638 0.262 RESID 33 (L): HA 3.910 3.910 4.380 -0.470 RESID 33 (L): C 179.900 179.900 178.632 1.268 RESID 33 (L): CA 58.300 58.300 57.166 1.134 RESID 33 (L): CB 40.700 40.700 41.758 -1.058 RESID 33 (L): H 8.450 8.450 7.547 0.903 RESID 34 (E): N 121.200 121.200 120.560 0.640 RESID 34 (E): HA 4.060 4.060 4.140 -0.080 RESID 34 (E): C 179.800 179.800 179.282 0.518 RESID 34 (E): CA 59.800 59.800 59.176 0.624 RESID 34 (E): CB 29.300 29.300 29.182 0.118 RESID 34 (E): H 8.080 8.080 8.258 -0.178 RESID 35 (V): N 122.400 122.400 120.700 1.700 RESID 35 (V): HA 3.600 3.600 3.794 -0.194 RESID 35 (V): C 177.900 177.900 176.969 0.931 RESID 35 (V): CA 67.100 67.100 65.976 1.124 RESID 35 (V): CB 30.900 30.900 31.698 -0.798 RESID 35 (V): H 8.060 8.060 7.423 0.637 RESID 36 (I): N 119.800 119.800 119.119 0.681 RESID 36 (I): HA 3.560 3.560 3.869 -0.309 RESID 36 (I): C 177.500 177.500 178.022 -0.522 RESID 36 (I): CA 64.200 64.200 64.074 0.126 RESID 36 (I): CB 36.300 36.300 36.512 -0.212 RESID 36 (I): H 8.420 8.420 7.538 0.882 RESID 37 (S): N 114.700 114.700 115.503 -0.803 RESID 37 (S): HA 4.290 4.290 4.158 0.132 RESID 37 (S): C 177.300 177.300 176.250 1.050 RESID 37 (S): CA 61.900 61.900 61.670 0.230 RESID 37 (S): CB 63.100 63.100 62.979 0.121 RESID 37 (S): H 8.430 8.430 8.214 0.216 RESID 38 (S): N 117.200 117.200 117.024 0.176 RESID 38 (S): HA 4.290 4.290 4.394 -0.104 RESID 38 (S): C 176.700 176.700 176.937 -0.237 RESID 38 (S): CA 62.500 62.500 61.498 1.002 RESID 38 (S): CB 63.100 63.100 63.519 -0.419 RESID 38 (S): H 8.200 8.200 7.640 0.560 RESID 39 (L): N 121.600 121.600 122.593 -0.993 RESID 39 (L): HA 4.370 4.370 4.230 0.140 RESID 39 (L): C 178.700 178.700 178.898 -0.198 RESID 39 (L): CA 57.100 57.100 57.406 -0.306 RESID 39 (L): CB 42.800 42.800 41.511 1.289 RESID 39 (L): H 8.150 8.150 8.603 -0.453 RESID 40 (E): N 118.600 118.600 119.123 -0.523 RESID 40 (E): HA 3.900 3.900 4.240 -0.340 RESID 40 (E): C 178.100 178.100 177.065 1.035 RESID 40 (E): CA 58.700 58.700 58.870 -0.170 RESID 40 (E): CB 30.300 30.300 29.794 0.506 RESID 40 (E): H 8.190 8.190 8.556 -0.366 RESID 41 (K): N 116.300 116.300 114.344 1.956 RESID 41 (K): HA 4.230 4.230 4.534 -0.304 RESID 41 (K): C 175.800 175.800 175.342 0.458 RESID 41 (K): CA 56.600 56.600 55.886 0.714 RESID 41 (K): CB 33.600 33.600 33.243 0.357 RESID 41 (K): H 7.440 7.440 7.679 -0.239 RESID 42 (Y): N 121.400 121.400 123.814 -2.414 RESID 42 (Y): HA 4.860 4.860 4.825 0.035 RESID 42 (Y): CA 55.400 55.400 55.446 -0.046 RESID 42 (Y): CB 39.600 39.600 40.627 -1.027 RESID 42 (Y): H 7.730 7.730 7.953 -0.223 RESID 43 (P): HA 4.760 4.760 4.583 0.177 RESID 43 (P): C 175.800 175.800 175.489 0.311 RESID 43 (P): CA 62.500 62.500 62.567 -0.067 RESID 43 (P): CB 30.300 30.300 30.730 -0.430 RESID 44 (I): N 124.000 124.000 123.576 0.424 RESID 44 (I): HA 4.470 4.470 4.058 0.412 RESID 44 (I): C 174.300 174.300 176.398 -2.098 RESID 44 (I): CA 60.300 60.300 61.292 -0.992 RESID 44 (I): CB 40.700 40.700 37.691 3.009 RESID 44 (I): H 8.200 8.200 7.775 0.425 RESID 45 (T): N 112.200 112.200 115.780 -3.580 RESID 45 (T): HA 4.530 4.530 4.715 -0.185 RESID 45 (T): C 175.100 175.100 175.381 -0.281 RESID 45 (T): CA 59.800 59.800 59.888 -0.088 RESID 45 (T): CB 72.300 72.300 71.194 1.106 RESID 45 (T): H 7.330 7.330 8.012 -0.682 RESID 46 (K): N 121.500 121.500 125.628 -4.128 RESID 46 (K): HA 3.740 3.740 3.841 -0.101 RESID 46 (K): C 178.200 178.200 178.568 -0.368 RESID 46 (K): CA 60.000 60.000 59.368 0.632 RESID 46 (K): CB 32.500 32.500 31.481 1.019 RESID 46 (K): H 9.090 9.090 8.999 0.091 RESID 47 (E): N 118.400 118.400 118.894 -0.494 RESID 47 (E): HA 4.020 4.020 4.037 -0.017 RESID 47 (E): C 179.000 179.000 178.458 0.542 RESID 47 (E): CA 60.800 60.800 59.640 1.160 RESID 47 (E): CB 28.700 28.700 28.792 -0.092 RESID 47 (E): H 9.010 9.010 8.857 0.153 RESID 48 (A): N 122.300 122.300 120.069 2.231 RESID 48 (A): HA 4.270 4.270 4.188 0.082 RESID 48 (A): C 181.900 181.900 178.916 2.984 RESID 48 (A): CA 54.900 54.900 54.472 0.428 RESID 48 (A): CB 18.800 18.800 19.150 -0.350 RESID 48 (A): H 7.860 7.860 7.461 0.399 RESID 49 (L): N 122.200 122.200 121.780 0.420 RESID 49 (L): HA 3.580 3.580 4.103 -0.523 RESID 49 (L): C 179.800 179.800 178.337 1.463 RESID 49 (L): CA 58.700 58.700 57.733 0.967 RESID 49 (L): CB 41.300 41.300 41.368 -0.068 RESID 49 (L): H 8.260 8.260 8.454 -0.194 RESID 50 (E): N 120.400 120.400 118.129 2.271 RESID 50 (E): HA 4.040 4.040 4.045 -0.005 RESID 50 (E): C 178.900 178.900 178.584 0.316 RESID 50 (E): CA 59.200 59.200 59.333 -0.133 RESID 50 (E): CB 29.200 29.200 28.683 0.517 RESID 50 (E): H 8.120 8.120 8.585 -0.465 RESID 51 (E): N 118.500 118.500 120.685 -2.185 RESID 51 (E): HA 4.050 4.050 4.143 -0.093 RESID 51 (E): C 178.800 178.800 178.272 0.528 RESID 51 (E): CA 59.200 59.200 58.913 0.287 RESID 51 (E): CB 30.300 30.300 29.330 0.970 RESID 51 (E): H 8.200 8.200 8.119 0.081 RESID 52 (T): N 104.700 104.700 109.054 -4.354 RESID 52 (T): HA 4.090 4.090 4.394 -0.304 RESID 52 (T): C 175.400 175.400 174.273 1.127 RESID 52 (T): CA 63.100 63.100 61.860 1.240 RESID 52 (T): CB 71.800 71.800 69.030 2.770 RESID 52 (T): H 7.840 7.840 7.912 -0.072 RESID 53 (R): N 114.400 114.400 116.632 -2.232 RESID 53 (R): HA 4.110 4.110 3.984 0.126 RESID 53 (R): C 177.200 177.200 176.175 1.025 RESID 53 (R): CA 57.300 57.300 56.934 0.366 RESID 53 (R): CB 27.500 27.500 27.180 0.320 RESID 53 (R): H 7.680 7.680 7.420 0.260 RESID 54 (L): N 117.200 117.200 120.079 -2.879 RESID 54 (L): HA 3.810 3.810 4.213 -0.403 RESID 54 (L): C 178.200 178.200 178.281 -0.081 RESID 54 (L): CA 58.700 58.700 57.819 0.881 RESID 54 (L): CB 43.400 43.400 41.220 2.180 RESID 54 (L): H 7.460 7.460 8.213 -0.753 RESID 55 (G): N 105.900 105.900 105.659 0.241 RESID 55 (G): C 175.500 175.500 175.887 -0.387 RESID 55 (G): CA 47.200 47.200 47.184 0.016 RESID 55 (G): H 8.650 8.650 8.581 0.069 RESID 56 (K): N 123.300 123.300 120.906 2.394 RESID 56 (K): HA 4.110 4.110 4.075 0.035 RESID 56 (K): C 178.300 178.300 177.788 0.512 RESID 56 (K): CA 59.200 59.200 58.771 0.429 RESID 56 (K): CB 32.500 32.500 32.214 0.286 RESID 56 (K): H 7.210 7.210 7.513 -0.303 RESID 57 (L): N 117.700 117.700 118.422 -0.722 RESID 57 (L): HA 4.180 4.180 4.208 -0.029 RESID 57 (L): C 179.600 179.600 178.352 1.248 RESID 57 (L): CA 57.700 57.700 57.246 0.454 RESID 57 (L): CB 43.400 43.400 42.965 0.435 RESID 57 (L): H 7.900 7.900 7.472 0.428 RESID 58 (I): N 116.600 116.600 119.632 -3.032 RESID 58 (I): HA 3.680 3.680 3.712 -0.032 RESID 58 (I): C 177.900 177.900 177.405 0.495 RESID 58 (I): CA 63.100 63.100 64.225 -1.125 RESID 58 (I): CB 35.800 35.800 37.036 -1.236 RESID 58 (I): H 8.640 8.640 7.900 0.740 RESID 59 (N): N 119.600 119.600 117.296 2.304 RESID 59 (N): HA 4.370 4.370 4.629 -0.259 RESID 59 (N): C 176.700 176.700 175.515 1.185 RESID 59 (N): CA 57.000 57.000 55.081 1.919 RESID 59 (N): CB 38.500 38.500 37.905 0.595 RESID 59 (N): H 8.120 8.120 8.418 -0.298 RESID 60 (D): N 119.600 119.600 120.818 -1.218 RESID 60 (D): HA 4.380 4.380 4.776 -0.396 RESID 60 (D): C 179.400 179.400 177.925 1.475 RESID 60 (D): CA 57.600 57.600 56.497 1.103 RESID 60 (D): CB 39.600 39.600 42.064 -2.464 RESID 60 (D): H 8.490 8.490 7.602 0.888 RESID 61 (V): N 118.700 118.700 122.605 -3.905 RESID 61 (V): HA 3.750 3.750 3.778 -0.028 RESID 61 (V): C 179.000 179.000 176.670 2.330 RESID 61 (V): CA 65.800 65.800 65.315 0.485 RESID 61 (V): CB 32.500 32.500 32.024 0.476 RESID 61 (V): H 7.930 7.930 8.398 -0.468 RESID 62 (R): N 120.900 120.900 117.088 3.812 RESID 62 (R): HA 3.650 3.650 4.347 -0.697 RESID 62 (R): C 177.100 177.100 176.732 0.368 RESID 62 (R): CA 59.200 59.200 57.683 1.517 RESID 62 (R): CB 29.800 29.800 29.530 0.270 RESID 62 (R): H 8.620 8.620 7.944 0.676 RESID 63 (K): N 115.700 115.700 117.498 -1.798 RESID 63 (K): HA 3.930 3.930 4.375 -0.445 RESID 63 (K): C 177.600 177.600 177.702 -0.102 RESID 63 (K): CA 59.200 59.200 57.159 2.041 RESID 63 (K): CB 33.000 33.000 32.624 0.376 RESID 63 (K): H 7.940 7.940 7.651 0.289 RESID 64 (K): N 115.300 115.300 119.535 -4.235 RESID 64 (K): HA 4.430 4.430 4.311 0.119 RESID 64 (K): C 176.900 176.900 176.704 0.196 RESID 64 (K): CA 55.400 55.400 57.491 -2.091 RESID 64 (K): CB 34.100 34.100 33.893 0.207 RESID 64 (K): H 7.130 7.130 7.843 -0.713 RESID 65 (T): N 113.500 113.500 113.074 0.426 RESID 65 (T): HA 4.520 4.520 4.554 -0.034 RESID 65 (T): C 173.200 173.200 172.669 0.531 RESID 65 (T): CA 62.000 62.000 61.124 0.875 RESID 65 (T): CB 69.600 69.600 70.213 -0.613 RESID 65 (T): H 7.250 7.250 7.898 -0.648 RESID 66 (K): N 125.700 125.700 123.027 2.673 RESID 66 (K): HA 4.510 4.510 4.566 -0.056 RESID 66 (K): C 175.900 175.900 175.402 0.498 RESID 66 (K): CA 55.400 55.400 55.120 0.280 RESID 66 (K): CB 32.000 32.000 31.969 0.031 RESID 66 (K): H 8.500 8.500 8.537 -0.037 RESID 67 (N): N 122.100 122.100 120.741 1.359 RESID 67 (N): HA 4.690 4.690 4.424 0.266 RESID 67 (N): C 174.400 174.400 176.482 -2.082 RESID 67 (N): CA 53.200 53.200 53.611 -0.411 RESID 67 (N): CB 39.000 39.000 38.514 0.486 RESID 67 (N): H 8.570 8.570 8.355 0.215 RESID 68 (E): N 128.400 128.400 124.657 3.743 RESID 68 (E): HA 3.990 3.990 3.976 0.014 RESID 68 (E): C 178.500 178.500 177.837 0.663 RESID 68 (E): CA 59.300 59.300 59.366 -0.066 RESID 68 (E): CB 29.800 29.800 29.668 0.132 RESID 68 (E): H 8.850 8.850 8.665 0.185 RESID 69 (E): N 120.300 120.300 117.249 3.051 RESID 69 (E): HA 4.030 4.030 4.393 -0.363 RESID 69 (E): C 179.000 179.000 177.403 1.597 RESID 69 (E): CA 59.200 59.200 56.550 2.650 RESID 69 (E): CB 29.200 29.200 29.903 -0.703 RESID 69 (E): H 8.190 8.190 8.237 -0.047 RESID 70 (L): N 121.300 121.300 122.691 -1.391 RESID 70 (L): HA 3.870 3.870 4.176 -0.306 RESID 70 (L): C 178.500 178.500 178.269 0.231 RESID 70 (L): CA 58.200 58.200 57.084 1.116 RESID 70 (L): CB 40.700 40.700 41.912 -1.212 RESID 70 (L): H 8.120 8.120 7.758 0.362 RESID 71 (A): N 121.000 121.000 119.519 1.481 RESID 71 (A): HA 3.740 3.740 3.995 -0.255 RESID 71 (A): C 180.100 180.100 177.548 2.552 RESID 71 (A): CA 56.500 56.500 54.937 1.563 RESID 71 (A): CB 17.700 17.700 18.724 -1.024 RESID 71 (A): H 8.330 8.330 8.457 -0.127 RESID 72 (K): N 118.200 118.200 113.446 4.754 RESID 72 (K): HA 3.960 3.960 4.460 -0.500 RESID 72 (K): C 179.800 179.800 178.857 0.943 RESID 72 (K): CA 59.800 59.800 56.604 3.196 RESID 72 (K): CB 32.500 32.500 32.275 0.225 RESID 72 (K): H 8.150 8.150 7.611 0.539 RESID 73 (R): N 120.600 120.600 122.320 -1.720 RESID 73 (R): HA 3.990 3.990 4.078 -0.088 RESID 73 (R): C 180.100 180.100 178.166 1.934 RESID 73 (R): CA 59.300 59.300 58.222 1.078 RESID 73 (R): CB 32.000 32.000 29.342 2.658 RESID 73 (R): H 8.140 8.140 8.718 -0.578 RESID 74 (A): N 121.700 121.700 121.053 0.647 RESID 74 (A): HA 3.780 3.780 4.219 -0.439 RESID 74 (A): C 178.100 178.100 178.658 -0.558 RESID 74 (A): CA 54.900 54.900 54.330 0.570 RESID 74 (A): CB 17.200 17.200 18.394 -1.194 RESID 74 (A): H 8.970 8.970 7.888 1.081 RESID 75 (K): N 117.900 117.900 117.859 0.041 RESID 75 (K): HA 3.740 3.740 4.268 -0.528 RESID 75 (K): C 178.300 178.300 178.146 0.154 RESID 75 (K): CA 60.300 60.300 57.501 2.799 RESID 75 (K): CB 32.500 32.500 32.908 -0.408 RESID 75 (K): H 8.200 8.200 7.840 0.360 RESID 76 (K): N 118.800 118.800 119.507 -0.707 RESID 76 (K): HA 3.890 3.890 4.005 -0.115 RESID 76 (K): C 179.200 179.200 178.122 1.078 RESID 76 (K): CA 59.800 59.800 59.035 0.765 RESID 76 (K): CB 32.400 32.400 32.642 -0.242 RESID 76 (K): H 7.630 7.630 7.505 0.125 RESID 77 (L): N 121.400 121.400 118.981 2.419 RESID 77 (L): HA 3.630 3.630 4.084 -0.454 RESID 77 (L): C 178.200 178.200 178.478 -0.278 RESID 77 (L): CA 57.600 57.600 56.311 1.289 RESID 77 (L): CB 41.800 41.800 42.502 -0.702 RESID 77 (L): H 7.430 7.430 7.822 -0.392 RESID 78 (L): N 117.600 117.600 120.358 -2.758 RESID 78 (L): HA 3.760 3.760 3.684 0.076 RESID 78 (L): C 180.300 180.300 178.742 1.558 RESID 78 (L): CA 58.100 58.100 57.675 0.425 RESID 78 (L): CB 41.200 41.200 40.850 0.350 RESID 78 (L): H 7.960 7.960 7.551 0.409 RESID 79 (R): N 119.800 119.800 117.768 2.032 RESID 79 (R): HA 4.110 4.110 3.865 0.245 RESID 79 (R): C 179.500 179.500 178.632 0.868 RESID 79 (R): CA 59.200 59.200 58.713 0.487 RESID 79 (R): CB 29.700 29.700 29.626 0.074 RESID 79 (R): H 8.110 8.110 7.697 0.413 RESID 80 (S): N 117.800 117.800 115.301 2.499 RESID 80 (S): HA 4.310 4.310 4.083 0.227 RESID 80 (S): C 177.000 177.000 175.039 1.961 RESID 80 (S): CA 61.500 61.500 60.469 1.031 RESID 80 (S): CB 62.500 62.500 62.917 -0.417 RESID 80 (S): H 7.870 7.870 7.248 0.622 RESID 81 (W): N 123.300 123.300 117.202 6.098 RESID 81 (W): HA 4.810 4.810 5.016 -0.206 RESID 81 (W): C 178.200 178.200 176.827 1.373 RESID 81 (W): CA 56.500 56.500 55.718 0.782 RESID 81 (W): CB 29.200 29.200 28.443 0.757 RESID 81 (W): H 8.010 8.010 6.873 1.137 RESID 82 (Q): N 120.400 120.400 122.111 -1.711 RESID 82 (Q): HA 4.080 4.080 4.102 -0.022 RESID 82 (Q): C 177.600 177.600 176.949 0.651 RESID 82 (Q): CA 59.200 59.200 58.521 0.679 RESID 82 (Q): CB 28.200 28.200 28.270 -0.070 RESID 82 (Q): H 8.080 8.080 7.653 0.427 RESID 83 (K): N 115.600 115.600 117.844 -2.244 RESID 83 (K): HA 4.220 4.220 4.104 0.116 RESID 83 (K): C 177.400 177.400 177.139 0.261 RESID 83 (K): CA 57.600 57.600 58.690 -1.090 RESID 83 (K): CB 32.500 32.500 32.203 0.297 RESID 83 (K): H 7.770 7.770 8.318 -0.548 RESID 84 (L): N 117.900 117.900 115.912 1.988 RESID 84 (L): HA 4.280 4.280 4.541 -0.261 RESID 84 (L): C 177.500 177.500 177.164 0.336 RESID 84 (L): CA 56.000 56.000 55.238 0.762 RESID 84 (L): CB 42.900 42.900 43.959 -1.059 RESID 84 (L): H 7.670 7.670 7.780 -0.110 RESID 85 (I): N 115.400 115.400 115.225 0.175 RESID 85 (I): HA 4.130 4.130 4.325 -0.195 RESID 85 (I): C 175.100 175.100 175.507 -0.407 RESID 85 (I): CA 61.400 61.400 60.923 0.477 RESID 85 (I): CB 39.600 39.600 39.072 0.528 RESID 85 (I): H 7.490 7.490 8.064 -0.574 N HA C CA CB H RESID 8 (S): 0.624 0.499 ----- -0.759 -0.026 0.162 RESID 9 (P): ----- 0.051 -0.953 0.310 0.306 ----- RESID 10 (Q): 0.033 -0.320 -0.901 0.863 -0.377 -0.185 RESID 11 (Q): -0.078 -0.018 1.317 0.600 0.435 -0.023 RESID 12 (I): 6.227 -0.311 0.059 1.528 0.234 -0.013 RESID 13 (R): -1.782 -0.143 -0.222 0.258 -1.785 0.455 RESID 14 (D): 1.948 -0.196 2.044 2.093 -1.014 0.252 RESID 15 (R): 2.567 -0.444 2.420 2.657 -1.721 0.372 RESID 16 (L): 0.392 -0.442 1.344 0.178 -1.870 -0.265 RESID 17 (L): -3.677 -0.105 0.264 -0.195 0.537 -0.062 RESID 18 (Q): -2.572 0.002 -0.409 0.098 0.730 -0.417 RESID 19 (A): -0.858 0.338 -1.360 -1.463 2.782 0.374 RESID 20 (I): 2.109 0.561 -0.422 0.145 1.570 0.055 RESID 21 (D): 3.491 -0.104 ----- 0.494 -0.448 0.247 RESID 22 (P): ----- 0.028 1.005 1.832 0.322 ----- RESID 23 (Q): -3.750 0.237 -0.557 -2.599 -1.552 -0.057 RESID 24 (S): -0.085 -0.901 -0.808 2.893 -3.906 0.025 RESID 25 (N): -4.902 -0.283 0.948 -0.869 -1.182 0.768 RESID 26 (I): 4.830 -0.322 -0.261 2.232 -0.847 0.430 RESID 27 (R): 10.299 0.646 -0.163 -2.335 2.413 0.653 RESID 28 (N): -1.364 -0.006 -0.662 -0.210 0.461 -0.903 RESID 29 (M): 3.455 0.023 0.525 -1.035 -1.413 0.438 RESID 30 (V): 3.075 -0.233 1.782 1.719 1.059 0.069 RESID 31 (A): -2.262 -0.008 0.776 -0.682 0.657 -0.569 RESID 32 (V): 0.339 -0.510 0.978 3.385 -1.325 0.229 RESID 33 (L): 0.262 -0.470 1.268 1.134 -1.058 0.903 RESID 34 (E): 0.640 -0.080 0.518 0.624 0.118 -0.178 RESID 35 (V): 1.700 -0.194 0.931 1.124 -0.798 0.637 RESID 36 (I): 0.681 -0.309 -0.522 0.126 -0.212 0.882 RESID 37 (S): -0.803 0.132 1.050 0.230 0.121 0.216 RESID 38 (S): 0.176 -0.104 -0.237 1.002 -0.419 0.560 RESID 39 (L): -0.993 0.140 -0.198 -0.306 1.289 -0.453 RESID 40 (E): -0.523 -0.340 1.035 -0.170 0.506 -0.366 RESID 41 (K): 1.956 -0.304 0.458 0.714 0.357 -0.239 RESID 42 (Y): -2.414 0.035 ----- -0.046 -1.027 -0.223 RESID 43 (P): ----- 0.177 0.311 -0.067 -0.430 ----- RESID 44 (I): 0.424 0.412 -2.098 -0.992 3.009 0.425 RESID 45 (T): -3.580 -0.185 -0.281 -0.088 1.106 -0.682 RESID 46 (K): -4.128 -0.101 -0.368 0.632 1.019 0.091 RESID 47 (E): -0.494 -0.017 0.542 1.160 -0.092 0.153 RESID 48 (A): 2.231 0.082 2.984 0.428 -0.350 0.399 RESID 49 (L): 0.420 -0.523 1.463 0.967 -0.068 -0.194 RESID 50 (E): 2.271 -0.005 0.316 -0.133 0.517 -0.465 RESID 51 (E): -2.185 -0.093 0.528 0.287 0.970 0.081 RESID 52 (T): -4.354 -0.304 1.127 1.240 2.770 -0.072 RESID 53 (R): -2.232 0.126 1.025 0.366 0.320 0.260 RESID 54 (L): -2.879 -0.403 -0.081 0.881 2.180 -0.753 RESID 55 (G): 0.241 ----- -0.387 0.016 ----- 0.069 RESID 56 (K): 2.394 0.035 0.512 0.429 0.286 -0.303 RESID 57 (L): -0.722 -0.029 1.248 0.454 0.435 0.428 RESID 58 (I): -3.032 -0.032 0.495 -1.125 -1.236 0.740 RESID 59 (N): 2.304 -0.259 1.185 1.919 0.595 -0.298 RESID 60 (D): -1.218 -0.396 1.475 1.103 -2.464 0.888 RESID 61 (V): -3.905 -0.028 2.330 0.485 0.476 -0.468 RESID 62 (R): 3.812 -0.697 0.368 1.517 0.270 0.676 RESID 63 (K): -1.798 -0.445 -0.102 2.041 0.376 0.289 RESID 64 (K): -4.235 0.119 0.196 -2.091 0.207 -0.713 RESID 65 (T): 0.426 -0.034 0.531 0.875 -0.613 -0.648 RESID 66 (K): 2.673 -0.056 0.498 0.280 0.031 -0.037 RESID 67 (N): 1.359 0.266 -2.082 -0.411 0.486 0.215 RESID 68 (E): 3.743 0.014 0.663 -0.066 0.132 0.185 RESID 69 (E): 3.051 -0.363 1.597 2.650 -0.703 -0.047 RESID 70 (L): -1.391 -0.306 0.231 1.116 -1.212 0.362 RESID 71 (A): 1.481 -0.255 2.552 1.563 -1.024 -0.127 RESID 72 (K): 4.754 -0.500 0.943 3.196 0.225 0.539 RESID 73 (R): -1.720 -0.088 1.934 1.078 2.658 -0.578 RESID 74 (A): 0.647 -0.439 -0.558 0.570 -1.194 1.081 RESID 75 (K): 0.041 -0.528 0.154 2.799 -0.408 0.360 RESID 76 (K): -0.707 -0.115 1.078 0.765 -0.242 0.125 RESID 77 (L): 2.419 -0.454 -0.278 1.289 -0.702 -0.392 RESID 78 (L): -2.758 0.076 1.558 0.425 0.350 0.409 RESID 79 (R): 2.032 0.245 0.868 0.487 0.074 0.413 RESID 80 (S): 2.499 0.227 1.961 1.031 -0.417 0.622 RESID 81 (W): 6.098 -0.206 1.373 0.782 0.757 1.137 RESID 82 (Q): -1.711 -0.022 0.651 0.679 -0.070 0.427 RESID 83 (K): -2.244 0.116 0.261 -1.090 0.297 -0.548 RESID 84 (L): 1.988 -0.261 0.336 0.762 -1.059 -0.110 RESID 85 (I): 0.175 -0.195 -0.407 0.477 0.528 -0.574 DATA CS_STAT_INFO N RMS: 2.786 ppm Count: 76 Average Difference: -0.289 +/- 2.789 ppm DATA CS_STAT_INFO HA RMS: 0.300 ppm Count: 80 Average Difference: 0.105 +/- 0.283 ppm DATA CS_STAT_INFO C RMS: 1.111 ppm Count: 76 Average Difference: -0.513 +/- 0.991 ppm DATA CS_STAT_INFO CA RMS: 1.285 ppm Count: 79 Average Difference: -0.559 +/- 1.165 ppm DATA CS_STAT_INFO CB RMS: 1.183 ppm Count: 78 Average Difference: 0.005 +/- 1.191 ppm DATA CS_STAT_INFO HN RMS: 0.468 ppm Count: 76 Average Difference: -0.096 +/- 0.461 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 7 (A): N 123.700 123.700 122.726 0.974 RESID 7 (A): HA 4.420 4.420 4.475 -0.055 RESID 7 (A): C 176.700 176.700 175.458 1.242 RESID 7 (A): CA 51.600 51.600 51.527 0.073 RESID 7 (A): CB 19.900 19.900 21.060 -1.160 RESID 7 (A): H 8.040 8.040 7.922 0.118 RESID 8 (S): N 117.100 117.100 116.490 0.610 RESID 8 (S): HA 4.750 4.750 4.282 0.468 RESID 8 (S): CA 56.000 56.000 55.920 0.080 RESID 8 (S): CB 63.300 63.300 63.334 -0.034 RESID 8 (S): H 8.430 8.430 8.262 0.168 RESID 9 (P): HA 3.940 3.940 3.883 0.057 RESID 9 (P): C 177.400 177.400 178.148 -0.748 RESID 9 (P): CA 65.800 65.800 65.547 0.253 RESID 9 (P): CB 32.000 32.000 31.720 0.280 RESID 10 (Q): N 116.000 116.000 116.769 -0.769 RESID 10 (Q): HA 3.660 3.660 3.972 -0.312 RESID 10 (Q): C 177.500 177.500 178.235 -0.735 RESID 10 (Q): CA 60.300 60.300 59.751 0.549 RESID 10 (Q): CB 27.500 27.500 27.582 -0.082 RESID 10 (Q): H 8.350 8.350 8.293 0.057 RESID 11 (Q): N 119.200 119.200 118.654 0.546 RESID 11 (Q): HA 4.080 4.080 4.090 -0.010 RESID 11 (Q): C 179.600 179.600 178.265 1.335 RESID 11 (Q): CA 58.900 58.900 58.540 0.360 RESID 11 (Q): CB 28.600 28.600 28.458 0.142 RESID 11 (Q): H 7.680 7.680 7.635 0.045 RESID 12 (I): N 121.300 121.300 113.959 7.341 RESID 12 (I): HA 3.530 3.530 3.855 -0.325 RESID 12 (I): C 177.200 177.200 177.322 -0.122 RESID 12 (I): CA 65.300 65.300 64.071 1.229 RESID 12 (I): CB 37.400 37.400 37.135 0.265 RESID 12 (I): H 8.190 8.190 8.129 0.061 RESID 13 (R): N 120.200 120.200 122.102 -1.902 RESID 13 (R): HA 3.740 3.740 3.940 -0.200 RESID 13 (R): C 177.700 177.700 178.128 -0.428 RESID 13 (R): CA 60.300 60.300 59.709 0.591 RESID 13 (R): CB 28.200 28.200 29.868 -1.668 RESID 13 (R): H 8.320 8.320 8.114 0.206 RESID 14 (D): N 119.200 119.200 118.620 0.580 RESID 14 (D): HA 4.330 4.330 4.508 -0.178 RESID 14 (D): C 178.800 178.800 177.193 1.607 RESID 14 (D): CA 58.000 58.000 56.009 1.991 RESID 14 (D): CB 39.600 39.600 40.185 -0.585 RESID 14 (D): H 8.280 8.280 8.274 0.006 RESID 15 (R): N 120.400 120.400 117.783 2.617 RESID 15 (R): HA 3.970 3.970 4.440 -0.470 RESID 15 (R): C 179.300 179.300 177.185 2.115 RESID 15 (R): CA 59.200 59.200 56.634 2.566 RESID 15 (R): CB 30.000 30.000 30.655 -0.655 RESID 15 (R): H 7.980 7.980 7.604 0.376 RESID 16 (L): N 120.500 120.500 119.989 0.511 RESID 16 (L): HA 3.970 3.970 4.386 -0.416 RESID 16 (L): C 178.500 178.500 177.788 0.712 RESID 16 (L): CA 58.100 58.100 57.938 0.162 RESID 16 (L): CB 41.200 41.200 42.370 -1.170 RESID 16 (L): H 8.210 8.210 8.203 0.007 RESID 17 (L): N 116.100 116.100 119.371 -3.271 RESID 17 (L): HA 4.000 4.000 4.066 -0.066 RESID 17 (L): C 179.400 179.400 179.163 0.237 RESID 17 (L): CA 57.600 57.600 57.917 -0.317 RESID 17 (L): CB 41.700 41.700 41.352 0.348 RESID 17 (L): H 8.310 8.310 8.146 0.164 RESID 18 (Q): N 114.300 114.300 116.669 -2.369 RESID 18 (Q): HA 4.240 4.240 4.162 0.078 RESID 18 (Q): C 176.700 176.700 177.375 -0.675 RESID 18 (Q): CA 57.000 57.000 56.890 0.110 RESID 18 (Q): CB 28.800 28.800 27.665 1.135 RESID 18 (Q): H 7.460 7.460 8.227 -0.767 RESID 19 (A): N 120.800 120.800 120.890 -0.090 RESID 19 (A): HA 4.490 4.490 4.244 0.246 RESID 19 (A): C 176.000 176.000 177.133 -1.133 RESID 19 (A): CA 52.600 52.600 53.381 -0.781 RESID 19 (A): CB 22.100 22.100 19.093 3.007 RESID 19 (A): H 7.770 7.770 7.531 0.239 RESID 20 (I): N 113.500 113.500 111.945 1.555 RESID 20 (I): HA 5.200 5.200 4.593 0.607 RESID 20 (I): C 173.600 173.600 174.020 -0.420 RESID 20 (I): CA 59.200 59.200 59.078 0.122 RESID 20 (I): CB 41.800 41.800 40.151 1.649 RESID 20 (I): H 7.360 7.360 7.312 0.048 RESID 21 (D): N 122.500 122.500 119.654 2.846 RESID 21 (D): HA 4.980 4.980 5.020 -0.040 RESID 21 (D): CA 52.100 52.100 51.944 0.156 RESID 21 (D): CB 41.200 41.200 41.369 -0.169 RESID 21 (D): H 8.530 8.530 8.329 0.201 RESID 22 (P): HA 4.450 4.450 4.418 0.032 RESID 22 (P): C 177.500 177.500 177.079 0.421 RESID 22 (P): CA 65.200 65.200 64.252 0.948 RESID 22 (P): CB 31.900 31.900 32.278 -0.378 RESID 23 (Q): N 115.900 115.900 118.490 -2.590 RESID 23 (Q): HA 4.420 4.420 4.244 0.176 RESID 23 (Q): C 174.800 174.800 176.751 -1.951 RESID 23 (Q): CA 55.400 55.400 57.848 -2.448 RESID 23 (Q): CB 28.700 28.700 29.346 -0.646 RESID 23 (Q): H 7.950 7.950 8.163 -0.213 RESID 24 (S): N 107.900 107.900 106.270 1.630 RESID 24 (S): HA 3.730 3.730 4.569 -0.839 RESID 24 (S): C 173.200 173.200 173.747 -0.547 RESID 24 (S): CA 60.300 60.300 57.535 2.765 RESID 24 (S): CB 60.300 60.300 64.150 -3.849 RESID 24 (S): H 8.270 8.270 8.202 0.068 RESID 25 (N): N 117.000 117.000 121.829 -4.829 RESID 25 (N): HA 4.530 4.530 4.833 -0.303 RESID 25 (N): C 175.600 175.600 174.886 0.714 RESID 25 (N): CA 52.800 52.800 53.557 -0.757 RESID 25 (N): CB 38.500 38.500 39.697 -1.197 RESID 25 (N): H 8.500 8.500 7.749 0.751 RESID 26 (I): N 122.400 122.400 117.656 4.744 RESID 26 (I): HA 3.820 3.820 4.165 -0.345 RESID 26 (I): C 176.400 176.400 176.672 -0.272 RESID 26 (I): CA 63.600 63.600 61.316 2.284 RESID 26 (I): CB 38.600 38.600 39.559 -0.959 RESID 26 (I): H 8.890 8.890 8.488 0.402 RESID 27 (R): N 127.600 127.600 117.363 10.237 RESID 27 (R): HA 4.530 4.530 3.917 0.613 RESID 27 (R): C 176.000 176.000 176.019 -0.019 RESID 27 (R): CA 56.500 56.500 58.725 -2.225 RESID 27 (R): CB 31.400 31.400 29.278 2.122 RESID 27 (R): H 9.070 9.070 8.490 0.580 RESID 28 (N): N 117.300 117.300 117.750 -0.450 RESID 28 (N): HA 4.930 4.930 4.971 -0.041 RESID 28 (N): C 174.300 174.300 175.071 -0.771 RESID 28 (N): CA 51.600 51.600 52.429 -0.829 RESID 28 (N): CB 39.000 39.000 38.921 0.079 RESID 28 (N): H 7.510 7.510 8.386 -0.876 RESID 29 (M): N 125.700 125.700 123.513 2.187 RESID 29 (M): HA 4.190 4.190 4.229 -0.039 RESID 29 (M): C 177.300 177.300 176.790 0.510 RESID 29 (M): CA 57.600 57.600 58.984 -1.384 RESID 29 (M): CB 31.400 31.400 32.733 -1.333 RESID 29 (M): H 8.940 8.940 8.726 0.214 RESID 30 (V): N 118.600 118.600 115.919 2.681 RESID 30 (V): HA 3.520 3.520 3.770 -0.250 RESID 30 (V): C 178.800 178.800 177.184 1.616 RESID 30 (V): CA 66.900 66.900 65.162 1.738 RESID 30 (V): CB 31.500 31.500 30.595 0.905 RESID 30 (V): H 7.910 7.910 7.838 0.072 RESID 31 (A): N 120.600 120.600 121.250 -0.650 RESID 31 (A): HA 4.130 4.130 4.159 -0.029 RESID 31 (A): C 180.300 180.300 179.488 0.812 RESID 31 (A): CA 54.300 54.300 54.938 -0.638 RESID 31 (A): CB 18.900 18.900 18.286 0.614 RESID 31 (A): H 7.270 7.270 7.898 -0.628 RESID 32 (V): N 117.900 117.900 117.548 0.352 RESID 32 (V): HA 3.380 3.380 3.873 -0.493 RESID 32 (V): C 177.700 177.700 176.845 0.855 RESID 32 (V): CA 67.700 67.700 64.041 3.659 RESID 32 (V): CB 30.900 30.900 32.081 -1.181 RESID 32 (V): H 7.640 7.640 7.288 0.352 RESID 33 (L): N 119.900 119.900 121.115 -1.215 RESID 33 (L): HA 3.910 3.910 4.154 -0.244 RESID 33 (L): C 179.900 179.900 178.285 1.615 RESID 33 (L): CA 58.300 58.300 57.116 1.184 RESID 33 (L): CB 40.700 40.700 41.311 -0.611 RESID 33 (L): H 8.450 8.450 8.174 0.277 RESID 34 (E): N 121.200 121.200 120.978 0.222 RESID 34 (E): HA 4.060 4.060 3.986 0.074 RESID 34 (E): C 179.800 179.800 179.006 0.794 RESID 34 (E): CA 59.800 59.800 59.895 -0.096 RESID 34 (E): CB 29.300 29.300 29.576 -0.276 RESID 34 (E): H 8.080 8.080 8.016 0.064 RESID 35 (V): N 122.400 122.400 119.021 3.379 RESID 35 (V): HA 3.600 3.600 3.748 -0.148 RESID 35 (V): C 177.900 177.900 177.086 0.814 RESID 35 (V): CA 67.100 67.100 65.567 1.533 RESID 35 (V): CB 30.900 30.900 31.774 -0.874 RESID 35 (V): H 8.060 8.060 7.352 0.708 RESID 36 (I): N 119.800 119.800 119.927 -0.127 RESID 36 (I): HA 3.560 3.560 3.775 -0.215 RESID 36 (I): C 177.500 177.500 178.055 -0.555 RESID 36 (I): CA 64.200 64.200 63.838 0.362 RESID 36 (I): CB 36.300 36.300 36.360 -0.060 RESID 36 (I): H 8.420 8.420 7.553 0.867 RESID 37 (S): N 114.700 114.700 116.410 -1.710 RESID 37 (S): HA 4.290 4.290 4.152 0.138 RESID 37 (S): C 177.300 177.300 176.175 1.125 RESID 37 (S): CA 61.900 61.900 61.929 -0.029 RESID 37 (S): CB 63.100 63.100 62.947 0.153 RESID 37 (S): H 8.430 8.430 8.122 0.308 RESID 38 (S): N 117.200 117.200 117.178 0.022 RESID 38 (S): HA 4.290 4.290 4.430 -0.140 RESID 38 (S): C 176.700 176.700 177.129 -0.429 RESID 38 (S): CA 62.500 62.500 60.672 1.828 RESID 38 (S): CB 63.100 63.100 63.747 -0.647 RESID 38 (S): H 8.200 8.200 7.485 0.715 RESID 39 (L): N 121.600 121.600 122.522 -0.922 RESID 39 (L): HA 4.370 4.370 4.225 0.145 RESID 39 (L): C 178.700 178.700 179.032 -0.332 RESID 39 (L): CA 57.100 57.100 57.415 -0.315 RESID 39 (L): CB 42.800 42.800 41.441 1.359 RESID 39 (L): H 8.150 8.150 8.629 -0.479 RESID 40 (E): N 118.600 118.600 120.000 -1.400 RESID 40 (E): HA 3.900 3.900 4.197 -0.297 RESID 40 (E): C 178.100 178.100 177.352 0.748 RESID 40 (E): CA 58.700 58.700 59.178 -0.478 RESID 40 (E): CB 30.300 30.300 29.520 0.780 RESID 40 (E): H 8.190 8.190 8.580 -0.390 RESID 41 (K): N 116.300 116.300 113.720 2.580 RESID 41 (K): HA 4.230 4.230 4.502 -0.272 RESID 41 (K): C 175.800 175.800 175.630 0.170 RESID 41 (K): CA 56.600 56.600 55.888 0.712 RESID 41 (K): CB 33.600 33.600 33.636 -0.036 RESID 41 (K): H 7.440 7.440 7.695 -0.255 RESID 42 (Y): N 121.400 121.400 124.525 -3.125 RESID 42 (Y): HA 4.860 4.860 4.803 0.057 RESID 42 (Y): CA 55.400 55.400 55.273 0.127 RESID 42 (Y): CB 39.600 39.600 39.864 -0.264 RESID 42 (Y): H 7.730 7.730 7.734 -0.004 RESID 43 (P): HA 4.760 4.760 4.512 0.248 RESID 43 (P): C 175.800 175.800 175.309 0.491 RESID 43 (P): CA 62.500 62.500 62.575 -0.075 RESID 43 (P): CB 30.300 30.300 30.847 -0.547 RESID 44 (I): N 124.000 124.000 125.752 -1.752 RESID 44 (I): HA 4.470 4.470 4.083 0.387 RESID 44 (I): C 174.300 174.300 176.006 -1.706 RESID 44 (I): CA 60.300 60.300 60.820 -0.520 RESID 44 (I): CB 40.700 40.700 37.648 3.052 RESID 44 (I): H 8.200 8.200 7.819 0.381 RESID 45 (T): N 112.200 112.200 117.543 -5.343 RESID 45 (T): HA 4.530 4.530 4.720 -0.190 RESID 45 (T): C 175.100 175.100 174.899 0.201 RESID 45 (T): CA 59.800 59.800 59.885 -0.085 RESID 45 (T): CB 72.300 72.300 71.412 0.888 RESID 45 (T): H 7.330 7.330 7.902 -0.572 RESID 46 (K): N 121.500 121.500 124.456 -2.956 RESID 46 (K): HA 3.740 3.740 3.915 -0.175 RESID 46 (K): C 178.200 178.200 178.480 -0.280 RESID 46 (K): CA 60.000 60.000 59.357 0.643 RESID 46 (K): CB 32.500 32.500 31.989 0.511 RESID 46 (K): H 9.090 9.090 8.791 0.299 RESID 47 (E): N 118.400 118.400 118.577 -0.177 RESID 47 (E): HA 4.020 4.020 4.056 -0.036 RESID 47 (E): C 179.000 179.000 177.783 1.217 RESID 47 (E): CA 60.800 60.800 58.906 1.894 RESID 47 (E): CB 28.700 28.700 29.333 -0.633 RESID 47 (E): H 9.010 9.010 8.727 0.283 RESID 48 (A): N 122.300 122.300 120.175 2.125 RESID 48 (A): HA 4.270 4.270 4.371 -0.101 RESID 48 (A): C 181.900 181.900 178.507 3.393 RESID 48 (A): CA 54.900 54.900 53.592 1.308 RESID 48 (A): CB 18.800 18.800 20.248 -1.448 RESID 48 (A): H 7.860 7.860 7.686 0.174 RESID 49 (L): N 122.200 122.200 122.332 -0.132 RESID 49 (L): HA 3.580 3.580 4.129 -0.549 RESID 49 (L): C 179.800 179.800 177.865 1.935 RESID 49 (L): CA 58.700 58.700 57.833 0.867 RESID 49 (L): CB 41.300 41.300 41.595 -0.295 RESID 49 (L): H 8.260 8.260 8.145 0.115 RESID 50 (E): N 120.400 120.400 118.288 2.112 RESID 50 (E): HA 4.040 4.040 3.979 0.061 RESID 50 (E): C 178.900 178.900 178.554 0.346 RESID 50 (E): CA 59.200 59.200 59.358 -0.159 RESID 50 (E): CB 29.200 29.200 29.145 0.055 RESID 50 (E): H 8.120 8.120 8.467 -0.347 RESID 51 (E): N 118.500 118.500 119.860 -1.360 RESID 51 (E): HA 4.050 4.050 4.150 -0.100 RESID 51 (E): C 178.800 178.800 178.085 0.715 RESID 51 (E): CA 59.200 59.200 58.442 0.758 RESID 51 (E): CB 30.300 30.300 29.647 0.653 RESID 51 (E): H 8.200 8.200 8.208 -0.008 RESID 52 (T): N 104.700 104.700 108.629 -3.929 RESID 52 (T): HA 4.090 4.090 4.337 -0.247 RESID 52 (T): C 175.400 175.400 174.749 0.651 RESID 52 (T): CA 63.100 63.100 61.632 1.468 RESID 52 (T): CB 71.800 71.800 69.312 2.488 RESID 52 (T): H 7.840 7.840 7.925 -0.085 RESID 53 (R): N 114.400 114.400 119.095 -4.695 RESID 53 (R): HA 4.110 4.110 4.003 0.107 RESID 53 (R): C 177.200 177.200 175.504 1.696 RESID 53 (R): CA 57.300 57.300 56.834 0.466 RESID 53 (R): CB 27.500 27.500 28.043 -0.543 RESID 53 (R): H 7.680 7.680 7.425 0.255 RESID 54 (L): N 117.200 117.200 119.408 -2.208 RESID 54 (L): HA 3.810 3.810 4.324 -0.514 RESID 54 (L): C 178.200 178.200 177.651 0.549 RESID 54 (L): CA 58.700 58.700 57.215 1.485 RESID 54 (L): CB 43.400 43.400 41.908 1.492 RESID 54 (L): H 7.460 7.460 7.988 -0.528 RESID 55 (G): N 105.900 105.900 106.778 -0.878 RESID 55 (G): C 175.500 175.500 175.769 -0.269 RESID 55 (G): CA 47.200 47.200 47.279 -0.079 RESID 55 (G): H 8.650 8.650 8.230 0.420 RESID 56 (K): N 123.300 123.300 120.947 2.353 RESID 56 (K): HA 4.110 4.110 4.092 0.018 RESID 56 (K): C 178.300 178.300 178.460 -0.160 RESID 56 (K): CA 59.200 59.200 59.065 0.135 RESID 56 (K): CB 32.500 32.500 32.331 0.169 RESID 56 (K): H 7.210 7.210 8.043 -0.833 RESID 57 (L): N 117.700 117.700 120.092 -2.392 RESID 57 (L): HA 4.180 4.180 4.132 0.048 RESID 57 (L): C 179.600 179.600 178.520 1.080 RESID 57 (L): CA 57.700 57.700 57.600 0.100 RESID 57 (L): CB 43.400 43.400 41.924 1.476 RESID 57 (L): H 7.900 7.900 7.341 0.559 RESID 58 (I): N 116.600 116.600 119.585 -2.985 RESID 58 (I): HA 3.680 3.680 3.649 0.031 RESID 58 (I): C 177.900 177.900 178.046 -0.146 RESID 58 (I): CA 63.100 63.100 64.348 -1.248 RESID 58 (I): CB 35.800 35.800 36.643 -0.843 RESID 58 (I): H 8.640 8.640 7.871 0.769 RESID 59 (N): N 119.600 119.600 117.786 1.814 RESID 59 (N): HA 4.370 4.370 4.490 -0.120 RESID 59 (N): C 176.700 176.700 176.504 0.196 RESID 59 (N): CA 57.000 57.000 56.098 0.902 RESID 59 (N): CB 38.500 38.500 38.328 0.172 RESID 59 (N): H 8.120 8.120 8.518 -0.398 RESID 60 (D): N 119.600 119.600 119.535 0.065 RESID 60 (D): HA 4.380 4.380 4.574 -0.194 RESID 60 (D): C 179.400 179.400 178.054 1.346 RESID 60 (D): CA 57.600 57.600 56.853 0.747 RESID 60 (D): CB 39.600 39.600 41.855 -2.255 RESID 60 (D): H 8.490 8.490 7.749 0.741 RESID 61 (V): N 118.700 118.700 121.426 -2.726 RESID 61 (V): HA 3.750 3.750 3.939 -0.189 RESID 61 (V): C 179.000 179.000 176.916 2.084 RESID 61 (V): CA 65.800 65.800 65.274 0.526 RESID 61 (V): CB 32.500 32.500 32.002 0.498 RESID 61 (V): H 7.930 7.930 8.129 -0.199 RESID 62 (R): N 120.900 120.900 116.453 4.447 RESID 62 (R): HA 3.650 3.650 4.551 -0.901 RESID 62 (R): C 177.100 177.100 176.519 0.581 RESID 62 (R): CA 59.200 59.200 55.768 3.432 RESID 62 (R): CB 29.800 29.800 28.979 0.821 RESID 62 (R): H 8.620 8.620 7.711 0.909 RESID 63 (K): N 115.700 115.700 117.614 -1.914 RESID 63 (K): HA 3.930 3.930 4.349 -0.419 RESID 63 (K): C 177.600 177.600 177.614 -0.014 RESID 63 (K): CA 59.200 59.200 56.801 2.399 RESID 63 (K): CB 33.000 33.000 32.380 0.620 RESID 63 (K): H 7.940 7.940 7.721 0.219 RESID 64 (K): N 115.300 115.300 120.140 -4.840 RESID 64 (K): HA 4.430 4.430 4.246 0.184 RESID 64 (K): C 176.900 176.900 177.290 -0.390 RESID 64 (K): CA 55.400 55.400 57.294 -1.894 RESID 64 (K): CB 34.100 34.100 33.321 0.779 RESID 64 (K): H 7.130 7.130 7.817 -0.688 RESID 65 (T): N 113.500 113.500 114.175 -0.675 RESID 65 (T): HA 4.520 4.520 4.541 -0.021 RESID 65 (T): C 173.200 173.200 172.563 0.637 RESID 65 (T): CA 62.000 62.000 60.491 1.509 RESID 65 (T): CB 69.600 69.600 71.060 -1.460 RESID 65 (T): H 7.250 7.250 8.209 -0.959 RESID 66 (K): N 125.700 125.700 123.672 2.028 RESID 66 (K): HA 4.510 4.510 4.489 0.021 RESID 66 (K): C 175.900 175.900 175.023 0.877 RESID 66 (K): CA 55.400 55.400 54.633 0.767 RESID 66 (K): CB 32.000 32.000 32.066 -0.065 RESID 66 (K): H 8.500 8.500 8.555 -0.055 RESID 67 (N): N 122.100 122.100 119.291 2.809 RESID 67 (N): HA 4.690 4.690 4.413 0.277 RESID 67 (N): C 174.400 174.400 176.368 -1.968 RESID 67 (N): CA 53.200 53.200 53.765 -0.565 RESID 67 (N): CB 39.000 39.000 38.378 0.622 RESID 67 (N): H 8.570 8.570 8.135 0.435 RESID 68 (E): N 128.400 128.400 123.969 4.431 RESID 68 (E): HA 3.990 3.990 3.849 0.141 RESID 68 (E): C 178.500 178.500 177.004 1.496 RESID 68 (E): CA 59.300 59.300 59.532 -0.232 RESID 68 (E): CB 29.800 29.800 29.946 -0.146 RESID 68 (E): H 8.850 8.850 8.566 0.284 RESID 69 (E): N 120.300 120.300 116.328 3.972 RESID 69 (E): HA 4.030 4.030 4.353 -0.323 RESID 69 (E): C 179.000 179.000 178.093 0.907 RESID 69 (E): CA 59.200 59.200 57.343 1.857 RESID 69 (E): CB 29.200 29.200 29.449 -0.249 RESID 69 (E): H 8.190 8.190 8.127 0.063 RESID 70 (L): N 121.300 121.300 122.444 -1.144 RESID 70 (L): HA 3.870 3.870 4.198 -0.328 RESID 70 (L): C 178.500 178.500 178.418 0.082 RESID 70 (L): CA 58.200 58.200 56.965 1.235 RESID 70 (L): CB 40.700 40.700 41.708 -1.008 RESID 70 (L): H 8.120 8.120 7.603 0.517 RESID 71 (A): N 121.000 121.000 120.321 0.679 RESID 71 (A): HA 3.740 3.740 3.977 -0.237 RESID 71 (A): C 180.100 180.100 177.863 2.237 RESID 71 (A): CA 56.500 56.500 55.111 1.389 RESID 71 (A): CB 17.700 17.700 18.779 -1.079 RESID 71 (A): H 8.330 8.330 8.630 -0.300 RESID 72 (K): N 118.200 118.200 113.844 4.356 RESID 72 (K): HA 3.960 3.960 4.434 -0.474 RESID 72 (K): C 179.800 179.800 178.882 0.918 RESID 72 (K): CA 59.800 59.800 56.732 3.068 RESID 72 (K): CB 32.500 32.500 32.327 0.173 RESID 72 (K): H 8.150 8.150 7.578 0.572 RESID 73 (R): N 120.600 120.600 122.478 -1.878 RESID 73 (R): HA 3.990 3.990 4.020 -0.030 RESID 73 (R): C 180.100 180.100 177.577 2.523 RESID 73 (R): CA 59.300 59.300 59.007 0.293 RESID 73 (R): CB 32.000 32.000 29.978 2.022 RESID 73 (R): H 8.140 8.140 8.789 -0.649 RESID 74 (A): N 121.700 121.700 120.068 1.632 RESID 74 (A): HA 3.780 3.780 4.279 -0.499 RESID 74 (A): C 178.100 178.100 178.913 -0.813 RESID 74 (A): CA 54.900 54.900 54.667 0.233 RESID 74 (A): CB 17.200 17.200 18.381 -1.181 RESID 74 (A): H 8.970 8.970 7.838 1.132 RESID 75 (K): N 117.900 117.900 114.187 3.713 RESID 75 (K): HA 3.740 3.740 4.413 -0.673 RESID 75 (K): C 178.300 178.300 176.932 1.368 RESID 75 (K): CA 60.300 60.300 56.540 3.760 RESID 75 (K): CB 32.500 32.500 32.779 -0.279 RESID 75 (K): H 8.200 8.200 7.628 0.572 RESID 76 (K): N 118.800 118.800 118.979 -0.179 RESID 76 (K): HA 3.890 3.890 4.342 -0.452 RESID 76 (K): C 179.200 179.200 178.175 1.025 RESID 76 (K): CA 59.800 59.800 56.894 2.906 RESID 76 (K): CB 32.400 32.400 33.355 -0.955 RESID 76 (K): H 7.630 7.630 7.530 0.100 RESID 77 (L): N 121.400 121.400 121.703 -0.303 RESID 77 (L): HA 3.630 3.630 4.109 -0.479 RESID 77 (L): C 178.200 178.200 177.938 0.262 RESID 77 (L): CA 57.600 57.600 55.802 1.798 RESID 77 (L): CB 41.800 41.800 42.209 -0.409 RESID 77 (L): H 7.430 7.430 8.320 -0.890 RESID 78 (L): N 117.600 117.600 120.244 -2.644 RESID 78 (L): HA 3.760 3.760 3.764 -0.004 RESID 78 (L): C 180.300 180.300 178.455 1.845 RESID 78 (L): CA 58.100 58.100 58.078 0.022 RESID 78 (L): CB 41.200 41.200 40.814 0.386 RESID 78 (L): H 7.960 7.960 7.949 0.011 RESID 79 (R): N 119.800 119.800 116.871 2.929 RESID 79 (R): HA 4.110 4.110 3.893 0.217 RESID 79 (R): C 179.500 179.500 177.709 1.791 RESID 79 (R): CA 59.200 59.200 58.315 0.885 RESID 79 (R): CB 29.700 29.700 29.623 0.077 RESID 79 (R): H 8.110 8.110 7.643 0.467 RESID 80 (S): N 117.800 117.800 113.857 3.943 RESID 80 (S): HA 4.310 4.310 4.129 0.181 RESID 80 (S): C 177.000 177.000 175.084 1.916 RESID 80 (S): CA 61.500 61.500 59.897 1.603 RESID 80 (S): CB 62.500 62.500 63.168 -0.668 RESID 80 (S): H 7.870 7.870 7.305 0.565 RESID 81 (W): N 123.300 123.300 117.274 6.026 RESID 81 (W): HA 4.810 4.810 5.040 -0.230 RESID 81 (W): C 178.200 178.200 177.048 1.152 RESID 81 (W): CA 56.500 56.500 56.040 0.460 RESID 81 (W): CB 29.200 29.200 28.866 0.334 RESID 81 (W): H 8.010 8.010 7.254 0.756 RESID 82 (Q): N 120.400 120.400 123.254 -2.854 RESID 82 (Q): HA 4.080 4.080 3.978 0.102 RESID 82 (Q): C 177.600 177.600 177.027 0.573 RESID 82 (Q): CA 59.200 59.200 60.069 -0.869 RESID 82 (Q): CB 28.200 28.200 28.555 -0.355 RESID 82 (Q): H 8.080 8.080 8.468 -0.388 RESID 83 (K): N 115.600 115.600 118.131 -2.531 RESID 83 (K): HA 4.220 4.220 4.131 0.089 RESID 83 (K): C 177.400 177.400 177.631 -0.231 RESID 83 (K): CA 57.600 57.600 58.652 -1.052 RESID 83 (K): CB 32.500 32.500 31.934 0.566 RESID 83 (K): H 7.770 7.770 8.380 -0.610 RESID 84 (L): N 117.900 117.900 116.731 1.169 RESID 84 (L): HA 4.280 4.280 4.549 -0.269 RESID 84 (L): C 177.500 177.500 177.270 0.230 RESID 84 (L): CA 56.000 56.000 55.549 0.451 RESID 84 (L): CB 42.900 42.900 43.446 -0.546 RESID 84 (L): H 7.670 7.670 7.995 -0.325 RESID 85 (I): N 115.400 115.400 113.170 2.230 RESID 85 (I): HA 4.130 4.130 4.575 -0.445 RESID 85 (I): C 175.100 175.100 176.354 -1.254 RESID 85 (I): CA 61.400 61.400 61.625 -0.225 RESID 85 (I): CB 39.600 39.600 39.501 0.099 RESID 85 (I): H 7.490 7.490 7.421 0.069 N HA C CA CB H RESID 8 (S): 0.610 0.468 ----- 0.080 -0.034 0.168 RESID 9 (P): ----- 0.057 -0.748 0.253 0.280 ----- RESID 10 (Q): -0.769 -0.312 -0.735 0.549 -0.082 0.057 RESID 11 (Q): 0.546 -0.010 1.335 0.360 0.142 0.045 RESID 12 (I): 7.341 -0.325 -0.122 1.229 0.265 0.061 RESID 13 (R): -1.902 -0.200 -0.428 0.591 -1.668 0.206 RESID 14 (D): 0.580 -0.178 1.607 1.991 -0.585 0.006 RESID 15 (R): 2.617 -0.470 2.115 2.566 -0.655 0.376 RESID 16 (L): 0.511 -0.416 0.712 0.162 -1.170 0.007 RESID 17 (L): -3.271 -0.066 0.237 -0.317 0.348 0.164 RESID 18 (Q): -2.369 0.078 -0.675 0.110 1.135 -0.767 RESID 19 (A): -0.090 0.246 -1.133 -0.781 3.007 0.239 RESID 20 (I): 1.555 0.607 -0.420 0.122 1.649 0.048 RESID 21 (D): 2.846 -0.040 ----- 0.156 -0.169 0.201 RESID 22 (P): ----- 0.032 0.421 0.948 -0.378 ----- RESID 23 (Q): -2.590 0.176 -1.951 -2.448 -0.646 -0.213 RESID 24 (S): 1.630 -0.839 -0.547 2.765 -3.849 0.068 RESID 25 (N): -4.829 -0.303 0.714 -0.757 -1.197 0.751 RESID 26 (I): 4.744 -0.345 -0.272 2.284 -0.959 0.402 RESID 27 (R): 10.237 0.613 -0.019 -2.225 2.122 0.580 RESID 28 (N): -0.450 -0.041 -0.771 -0.829 0.079 -0.876 RESID 29 (M): 2.187 -0.039 0.510 -1.384 -1.333 0.214 RESID 30 (V): 2.681 -0.250 1.616 1.738 0.905 0.072 RESID 31 (A): -0.650 -0.029 0.812 -0.638 0.614 -0.628 RESID 32 (V): 0.352 -0.493 0.855 3.659 -1.181 0.352 RESID 33 (L): -1.215 -0.244 1.615 1.184 -0.611 0.277 RESID 34 (E): 0.222 0.074 0.794 -0.096 -0.276 0.064 RESID 35 (V): 3.379 -0.148 0.814 1.533 -0.874 0.708 RESID 36 (I): -0.127 -0.215 -0.555 0.362 -0.060 0.867 RESID 37 (S): -1.710 0.138 1.125 -0.029 0.153 0.308 RESID 38 (S): 0.022 -0.140 -0.429 1.828 -0.647 0.715 RESID 39 (L): -0.922 0.145 -0.332 -0.315 1.359 -0.479 RESID 40 (E): -1.400 -0.297 0.748 -0.478 0.780 -0.390 RESID 41 (K): 2.580 -0.272 0.170 0.712 -0.036 -0.255 RESID 42 (Y): -3.125 0.057 ----- 0.127 -0.264 -0.004 RESID 43 (P): ----- 0.248 0.491 -0.075 -0.547 ----- RESID 44 (I): -1.752 0.387 -1.706 -0.520 3.052 0.381 RESID 45 (T): -5.343 -0.190 0.201 -0.085 0.888 -0.572 RESID 46 (K): -2.956 -0.175 -0.280 0.643 0.511 0.299 RESID 47 (E): -0.177 -0.036 1.217 1.894 -0.633 0.283 RESID 48 (A): 2.125 -0.101 3.393 1.308 -1.448 0.174 RESID 49 (L): -0.132 -0.549 1.935 0.867 -0.295 0.115 RESID 50 (E): 2.112 0.061 0.346 -0.159 0.055 -0.347 RESID 51 (E): -1.360 -0.100 0.715 0.758 0.653 -0.008 RESID 52 (T): -3.929 -0.247 0.651 1.468 2.488 -0.085 RESID 53 (R): -4.695 0.107 1.696 0.466 -0.543 0.255 RESID 54 (L): -2.208 -0.514 0.549 1.485 1.492 -0.528 RESID 55 (G): -0.878 ----- -0.269 -0.079 ----- 0.420 RESID 56 (K): 2.353 0.018 -0.160 0.135 0.169 -0.833 RESID 57 (L): -2.392 0.048 1.080 0.100 1.476 0.559 RESID 58 (I): -2.985 0.031 -0.146 -1.248 -0.843 0.769 RESID 59 (N): 1.814 -0.120 0.196 0.902 0.172 -0.398 RESID 60 (D): 0.065 -0.194 1.346 0.747 -2.255 0.741 RESID 61 (V): -2.726 -0.189 2.084 0.526 0.498 -0.199 RESID 62 (R): 4.447 -0.901 0.581 3.432 0.821 0.909 RESID 63 (K): -1.914 -0.419 -0.014 2.399 0.620 0.219 RESID 64 (K): -4.840 0.184 -0.390 -1.894 0.779 -0.688 RESID 65 (T): -0.675 -0.021 0.637 1.509 -1.460 -0.959 RESID 66 (K): 2.028 0.021 0.877 0.767 -0.065 -0.055 RESID 67 (N): 2.809 0.277 -1.968 -0.565 0.622 0.435 RESID 68 (E): 4.431 0.141 1.496 -0.232 -0.146 0.284 RESID 69 (E): 3.972 -0.323 0.907 1.857 -0.249 0.063 RESID 70 (L): -1.144 -0.328 0.082 1.235 -1.008 0.517 RESID 71 (A): 0.679 -0.237 2.237 1.389 -1.079 -0.300 RESID 72 (K): 4.356 -0.474 0.918 3.068 0.173 0.572 RESID 73 (R): -1.878 -0.030 2.523 0.293 2.022 -0.649 RESID 74 (A): 1.632 -0.499 -0.813 0.233 -1.181 1.132 RESID 75 (K): 3.713 -0.673 1.368 3.760 -0.279 0.572 RESID 76 (K): -0.179 -0.452 1.025 2.906 -0.955 0.100 RESID 77 (L): -0.303 -0.479 0.262 1.798 -0.409 -0.890 RESID 78 (L): -2.644 -0.004 1.845 0.022 0.386 0.011 RESID 79 (R): 2.929 0.217 1.791 0.885 0.077 0.467 RESID 80 (S): 3.943 0.181 1.916 1.603 -0.668 0.565 RESID 81 (W): 6.026 -0.230 1.152 0.460 0.334 0.756 RESID 82 (Q): -2.854 0.102 0.573 -0.869 -0.355 -0.388 RESID 83 (K): -2.531 0.089 -0.231 -1.052 0.566 -0.610 RESID 84 (L): 1.169 -0.269 0.230 0.451 -0.546 -0.325 RESID 85 (I): 2.230 -0.445 -1.254 -0.225 0.099 0.069 DATA CS_STAT_INFO N RMS: 2.927 ppm Count: 76 Average Difference: -0.296 +/- 2.931 ppm DATA CS_STAT_INFO HA RMS: 0.310 ppm Count: 80 Average Difference: 0.108 +/- 0.292 ppm DATA CS_STAT_INFO C RMS: 1.147 ppm Count: 76 Average Difference: -0.492 +/- 1.043 ppm DATA CS_STAT_INFO CA RMS: 1.396 ppm Count: 79 Average Difference: -0.601 +/- 1.268 ppm DATA CS_STAT_INFO CB RMS: 1.108 ppm Count: 78 Average Difference: 0.026 +/- 1.115 ppm DATA CS_STAT_INFO HN RMS: 0.477 ppm Count: 76 Average Difference: -0.083 +/- 0.473 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 7 (A): N 123.700 123.700 122.499 1.201 RESID 7 (A): HA 4.420 4.420 4.397 0.023 RESID 7 (A): C 176.700 176.700 175.299 1.401 RESID 7 (A): CA 51.600 51.600 51.539 0.061 RESID 7 (A): CB 19.900 19.900 20.814 -0.914 RESID 7 (A): H 8.040 8.040 7.840 0.200 RESID 8 (S): N 117.100 117.100 116.419 0.681 RESID 8 (S): HA 4.750 4.750 4.176 0.574 RESID 8 (S): CA 56.000 56.000 56.895 -0.895 RESID 8 (S): CB 63.300 63.300 63.575 -0.275 RESID 8 (S): H 8.430 8.430 8.381 0.049 RESID 9 (P): HA 3.940 3.940 3.943 -0.003 RESID 9 (P): C 177.400 177.400 177.925 -0.525 RESID 9 (P): CA 65.800 65.800 65.279 0.520 RESID 9 (P): CB 32.000 32.000 31.630 0.370 RESID 10 (Q): N 116.000 116.000 116.442 -0.442 RESID 10 (Q): HA 3.660 3.660 4.028 -0.368 RESID 10 (Q): C 177.500 177.500 178.313 -0.813 RESID 10 (Q): CA 60.300 60.300 59.456 0.844 RESID 10 (Q): CB 27.500 27.500 27.710 -0.210 RESID 10 (Q): H 8.350 8.350 8.451 -0.101 RESID 11 (Q): N 119.200 119.200 119.082 0.118 RESID 11 (Q): HA 4.080 4.080 4.110 -0.030 RESID 11 (Q): C 179.600 179.600 178.298 1.302 RESID 11 (Q): CA 58.900 58.900 58.443 0.457 RESID 11 (Q): CB 28.600 28.600 28.624 -0.024 RESID 11 (Q): H 7.680 7.680 7.636 0.044 RESID 12 (I): N 121.300 121.300 114.374 6.926 RESID 12 (I): HA 3.530 3.530 3.883 -0.353 RESID 12 (I): C 177.200 177.200 177.335 -0.135 RESID 12 (I): CA 65.300 65.300 63.732 1.568 RESID 12 (I): CB 37.400 37.400 37.209 0.191 RESID 12 (I): H 8.190 8.190 7.668 0.522 RESID 13 (R): N 120.200 120.200 122.125 -1.925 RESID 13 (R): HA 3.740 3.740 3.933 -0.193 RESID 13 (R): C 177.700 177.700 177.974 -0.274 RESID 13 (R): CA 60.300 60.300 59.730 0.570 RESID 13 (R): CB 28.200 28.200 29.881 -1.681 RESID 13 (R): H 8.320 8.320 8.003 0.317 RESID 14 (D): N 119.200 119.200 118.036 1.164 RESID 14 (D): HA 4.330 4.330 4.535 -0.205 RESID 14 (D): C 178.800 178.800 177.052 1.748 RESID 14 (D): CA 58.000 58.000 56.092 1.908 RESID 14 (D): CB 39.600 39.600 40.302 -0.702 RESID 14 (D): H 8.280 8.280 8.038 0.242 RESID 15 (R): N 120.400 120.400 118.157 2.243 RESID 15 (R): HA 3.970 3.970 4.426 -0.456 RESID 15 (R): C 179.300 179.300 176.920 2.380 RESID 15 (R): CA 59.200 59.200 56.459 2.741 RESID 15 (R): CB 30.000 30.000 31.731 -1.731 RESID 15 (R): H 7.980 7.980 7.504 0.476 RESID 16 (L): N 120.500 120.500 120.243 0.257 RESID 16 (L): HA 3.970 3.970 4.423 -0.453 RESID 16 (L): C 178.500 178.500 177.226 1.274 RESID 16 (L): CA 58.100 58.100 57.363 0.737 RESID 16 (L): CB 41.200 41.200 43.204 -2.004 RESID 16 (L): H 8.210 8.210 8.396 -0.186 RESID 17 (L): N 116.100 116.100 119.817 -3.717 RESID 17 (L): HA 4.000 4.000 4.104 -0.104 RESID 17 (L): C 179.400 179.400 179.111 0.289 RESID 17 (L): CA 57.600 57.600 57.892 -0.292 RESID 17 (L): CB 41.700 41.700 41.484 0.216 RESID 17 (L): H 8.310 8.310 8.495 -0.185 RESID 18 (Q): N 114.300 114.300 116.719 -2.419 RESID 18 (Q): HA 4.240 4.240 4.130 0.110 RESID 18 (Q): C 176.700 176.700 176.468 0.232 RESID 18 (Q): CA 57.000 57.000 56.791 0.209 RESID 18 (Q): CB 28.800 28.800 27.859 0.941 RESID 18 (Q): H 7.460 7.460 7.882 -0.422 RESID 19 (A): N 120.800 120.800 119.593 1.207 RESID 19 (A): HA 4.490 4.490 4.211 0.279 RESID 19 (A): C 176.000 176.000 177.461 -1.461 RESID 19 (A): CA 52.600 52.600 53.520 -0.920 RESID 19 (A): CB 22.100 22.100 19.162 2.938 RESID 19 (A): H 7.770 7.770 8.144 -0.374 RESID 20 (I): N 113.500 113.500 111.797 1.703 RESID 20 (I): HA 5.200 5.200 4.533 0.667 RESID 20 (I): C 173.600 173.600 174.035 -0.435 RESID 20 (I): CA 59.200 59.200 59.106 0.094 RESID 20 (I): CB 41.800 41.800 39.652 2.148 RESID 20 (I): H 7.360 7.360 7.226 0.134 RESID 21 (D): N 122.500 122.500 118.861 3.639 RESID 21 (D): HA 4.980 4.980 5.084 -0.104 RESID 21 (D): CA 52.100 52.100 51.509 0.591 RESID 21 (D): CB 41.200 41.200 41.948 -0.748 RESID 21 (D): H 8.530 8.530 8.300 0.230 RESID 22 (P): HA 4.450 4.450 4.435 0.015 RESID 22 (P): C 177.500 177.500 176.977 0.523 RESID 22 (P): CA 65.200 65.200 63.943 1.257 RESID 22 (P): CB 31.900 31.900 31.988 -0.087 RESID 23 (Q): N 115.900 115.900 118.596 -2.696 RESID 23 (Q): HA 4.420 4.420 4.219 0.201 RESID 23 (Q): C 174.800 174.800 175.782 -0.982 RESID 23 (Q): CA 55.400 55.400 57.819 -2.419 RESID 23 (Q): CB 28.700 28.700 29.601 -0.901 RESID 23 (Q): H 7.950 7.950 7.484 0.466 RESID 24 (S): N 107.900 107.900 108.857 -0.957 RESID 24 (S): HA 3.730 3.730 4.617 -0.887 RESID 24 (S): C 173.200 173.200 173.791 -0.591 RESID 24 (S): CA 60.300 60.300 57.679 2.621 RESID 24 (S): CB 60.300 60.300 64.183 -3.883 RESID 24 (S): H 8.270 8.270 8.057 0.213 RESID 25 (N): N 117.000 117.000 120.863 -3.863 RESID 25 (N): HA 4.530 4.530 4.788 -0.258 RESID 25 (N): C 175.600 175.600 174.198 1.402 RESID 25 (N): CA 52.800 52.800 53.099 -0.299 RESID 25 (N): CB 38.500 38.500 39.798 -1.298 RESID 25 (N): H 8.500 8.500 7.586 0.914 RESID 26 (I): N 122.400 122.400 119.459 2.941 RESID 26 (I): HA 3.820 3.820 4.142 -0.322 RESID 26 (I): C 176.400 176.400 177.343 -0.943 RESID 26 (I): CA 63.600 63.600 61.410 2.190 RESID 26 (I): CB 38.600 38.600 38.913 -0.313 RESID 26 (I): H 8.890 8.890 8.457 0.433 RESID 27 (R): N 127.600 127.600 118.296 9.304 RESID 27 (R): HA 4.530 4.530 3.882 0.648 RESID 27 (R): C 176.000 176.000 176.599 -0.599 RESID 27 (R): CA 56.500 56.500 58.946 -2.446 RESID 27 (R): CB 31.400 31.400 28.924 2.476 RESID 27 (R): H 9.070 9.070 8.410 0.660 RESID 28 (N): N 117.300 117.300 118.790 -1.490 RESID 28 (N): HA 4.930 4.930 4.943 -0.013 RESID 28 (N): C 174.300 174.300 175.034 -0.734 RESID 28 (N): CA 51.600 51.600 51.718 -0.118 RESID 28 (N): CB 39.000 39.000 38.340 0.660 RESID 28 (N): H 7.510 7.510 8.383 -0.873 RESID 29 (M): N 125.700 125.700 121.665 4.035 RESID 29 (M): HA 4.190 4.190 4.131 0.059 RESID 29 (M): C 177.300 177.300 176.774 0.526 RESID 29 (M): CA 57.600 57.600 59.129 -1.529 RESID 29 (M): CB 31.400 31.400 32.665 -1.265 RESID 29 (M): H 8.940 8.940 8.165 0.775 RESID 30 (V): N 118.600 118.600 118.364 0.236 RESID 30 (V): HA 3.520 3.520 3.754 -0.234 RESID 30 (V): C 178.800 178.800 176.714 2.086 RESID 30 (V): CA 66.900 66.900 64.853 2.047 RESID 30 (V): CB 31.500 31.500 31.226 0.274 RESID 30 (V): H 7.910 7.910 7.836 0.074 RESID 31 (A): N 120.600 120.600 120.397 0.203 RESID 31 (A): HA 4.130 4.130 4.204 -0.074 RESID 31 (A): C 180.300 180.300 179.626 0.674 RESID 31 (A): CA 54.300 54.300 54.812 -0.512 RESID 31 (A): CB 18.900 18.900 18.731 0.169 RESID 31 (A): H 7.270 7.270 7.889 -0.619 RESID 32 (V): N 117.900 117.900 119.528 -1.628 RESID 32 (V): HA 3.380 3.380 3.784 -0.404 RESID 32 (V): C 177.700 177.700 177.237 0.463 RESID 32 (V): CA 67.700 67.700 65.240 2.460 RESID 32 (V): CB 30.900 30.900 32.255 -1.355 RESID 32 (V): H 7.640 7.640 7.342 0.298 RESID 33 (L): N 119.900 119.900 119.335 0.565 RESID 33 (L): HA 3.910 3.910 4.113 -0.203 RESID 33 (L): C 179.900 179.900 178.965 0.935 RESID 33 (L): CA 58.300 58.300 57.756 0.544 RESID 33 (L): CB 40.700 40.700 41.247 -0.547 RESID 33 (L): H 8.450 8.450 8.000 0.450 RESID 34 (E): N 121.200 121.200 119.635 1.565 RESID 34 (E): HA 4.060 4.060 4.070 -0.010 RESID 34 (E): C 179.800 179.800 178.508 1.292 RESID 34 (E): CA 59.800 59.800 59.727 0.073 RESID 34 (E): CB 29.300 29.300 29.653 -0.353 RESID 34 (E): H 8.080 8.080 7.605 0.475 RESID 35 (V): N 122.400 122.400 120.736 1.664 RESID 35 (V): HA 3.600 3.600 3.824 -0.224 RESID 35 (V): C 177.900 177.900 177.475 0.425 RESID 35 (V): CA 67.100 67.100 66.506 0.594 RESID 35 (V): CB 30.900 30.900 31.583 -0.683 RESID 35 (V): H 8.060 8.060 7.620 0.440 RESID 36 (I): N 119.800 119.800 120.375 -0.575 RESID 36 (I): HA 3.560 3.560 3.759 -0.199 RESID 36 (I): C 177.500 177.500 178.196 -0.696 RESID 36 (I): CA 64.200 64.200 64.362 -0.162 RESID 36 (I): CB 36.300 36.300 36.587 -0.287 RESID 36 (I): H 8.420 8.420 7.436 0.984 RESID 37 (S): N 114.700 114.700 113.468 1.232 RESID 37 (S): HA 4.290 4.290 4.245 0.045 RESID 37 (S): C 177.300 177.300 175.034 2.266 RESID 37 (S): CA 61.900 61.900 60.743 1.157 RESID 37 (S): CB 63.100 63.100 62.904 0.196 RESID 37 (S): H 8.430 8.430 8.125 0.305 RESID 38 (S): N 117.200 117.200 115.802 1.398 RESID 38 (S): HA 4.290 4.290 4.478 -0.188 RESID 38 (S): C 176.700 176.700 176.492 0.208 RESID 38 (S): CA 62.500 62.500 61.147 1.353 RESID 38 (S): CB 63.100 63.100 63.914 -0.814 RESID 38 (S): H 8.200 8.200 7.344 0.856 RESID 39 (L): N 121.600 121.600 122.861 -1.261 RESID 39 (L): HA 4.370 4.370 4.218 0.152 RESID 39 (L): C 178.700 178.700 178.871 -0.171 RESID 39 (L): CA 57.100 57.100 57.709 -0.609 RESID 39 (L): CB 42.800 42.800 41.582 1.218 RESID 39 (L): H 8.150 8.150 8.704 -0.554 RESID 40 (E): N 118.600 118.600 118.999 -0.399 RESID 40 (E): HA 3.900 3.900 4.312 -0.412 RESID 40 (E): C 178.100 178.100 177.050 1.050 RESID 40 (E): CA 58.700 58.700 58.455 0.245 RESID 40 (E): CB 30.300 30.300 29.232 1.068 RESID 40 (E): H 8.190 8.190 8.551 -0.361 RESID 41 (K): N 116.300 116.300 116.034 0.266 RESID 41 (K): HA 4.230 4.230 4.525 -0.295 RESID 41 (K): C 175.800 175.800 175.330 0.470 RESID 41 (K): CA 56.600 56.600 55.457 1.143 RESID 41 (K): CB 33.600 33.600 33.058 0.542 RESID 41 (K): H 7.440 7.440 7.812 -0.372 RESID 42 (Y): N 121.400 121.400 123.748 -2.348 RESID 42 (Y): HA 4.860 4.860 4.811 0.049 RESID 42 (Y): CA 55.400 55.400 55.430 -0.030 RESID 42 (Y): CB 39.600 39.600 40.725 -1.125 RESID 42 (Y): H 7.730 7.730 8.018 -0.288 RESID 43 (P): HA 4.760 4.760 4.551 0.209 RESID 43 (P): C 175.800 175.800 175.601 0.199 RESID 43 (P): CA 62.500 62.500 62.503 -0.003 RESID 43 (P): CB 30.300 30.300 30.664 -0.364 RESID 44 (I): N 124.000 124.000 124.847 -0.847 RESID 44 (I): HA 4.470 4.470 3.914 0.556 RESID 44 (I): C 174.300 174.300 176.105 -1.805 RESID 44 (I): CA 60.300 60.300 61.050 -0.750 RESID 44 (I): CB 40.700 40.700 37.475 3.225 RESID 44 (I): H 8.200 8.200 7.638 0.562 RESID 45 (T): N 112.200 112.200 114.081 -1.881 RESID 45 (T): HA 4.530 4.530 4.737 -0.207 RESID 45 (T): C 175.100 175.100 174.850 0.250 RESID 45 (T): CA 59.800 59.800 59.757 0.043 RESID 45 (T): CB 72.300 72.300 71.124 1.176 RESID 45 (T): H 7.330 7.330 7.754 -0.424 RESID 46 (K): N 121.500 121.500 123.336 -1.836 RESID 46 (K): HA 3.740 3.740 3.817 -0.077 RESID 46 (K): C 178.200 178.200 178.357 -0.157 RESID 46 (K): CA 60.000 60.000 59.268 0.732 RESID 46 (K): CB 32.500 32.500 31.530 0.970 RESID 46 (K): H 9.090 9.090 8.825 0.265 RESID 47 (E): N 118.400 118.400 118.973 -0.573 RESID 47 (E): HA 4.020 4.020 4.025 -0.005 RESID 47 (E): C 179.000 179.000 178.125 0.875 RESID 47 (E): CA 60.800 60.800 59.105 1.695 RESID 47 (E): CB 28.700 28.700 29.232 -0.532 RESID 47 (E): H 9.010 9.010 8.765 0.245 RESID 48 (A): N 122.300 122.300 120.775 1.525 RESID 48 (A): HA 4.270 4.270 4.337 -0.067 RESID 48 (A): C 181.900 181.900 179.168 2.732 RESID 48 (A): CA 54.900 54.900 53.757 1.143 RESID 48 (A): CB 18.800 18.800 19.558 -0.758 RESID 48 (A): H 7.860 7.860 7.617 0.243 RESID 49 (L): N 122.200 122.200 121.867 0.333 RESID 49 (L): HA 3.580 3.580 4.141 -0.561 RESID 49 (L): C 179.800 179.800 178.047 1.753 RESID 49 (L): CA 58.700 58.700 57.642 1.058 RESID 49 (L): CB 41.300 41.300 41.646 -0.346 RESID 49 (L): H 8.260 8.260 8.206 0.054 RESID 50 (E): N 120.400 120.400 117.685 2.715 RESID 50 (E): HA 4.040 4.040 4.037 0.003 RESID 50 (E): C 178.900 178.900 178.517 0.383 RESID 50 (E): CA 59.200 59.200 58.957 0.243 RESID 50 (E): CB 29.200 29.200 29.270 -0.070 RESID 50 (E): H 8.120 8.120 8.619 -0.499 RESID 51 (E): N 118.500 118.500 120.907 -2.407 RESID 51 (E): HA 4.050 4.050 4.131 -0.081 RESID 51 (E): C 178.800 178.800 178.637 0.163 RESID 51 (E): CA 59.200 59.200 58.739 0.461 RESID 51 (E): CB 30.300 30.300 29.642 0.658 RESID 51 (E): H 8.200 8.200 8.265 -0.065 RESID 52 (T): N 104.700 104.700 109.810 -5.110 RESID 52 (T): HA 4.090 4.090 4.239 -0.149 RESID 52 (T): C 175.400 175.400 175.207 0.193 RESID 52 (T): CA 63.100 63.100 62.905 0.195 RESID 52 (T): CB 71.800 71.800 69.203 2.597 RESID 52 (T): H 7.840 7.840 8.057 -0.217 RESID 53 (R): N 114.400 114.400 119.848 -5.448 RESID 53 (R): HA 4.110 4.110 3.926 0.184 RESID 53 (R): C 177.200 177.200 176.227 0.973 RESID 53 (R): CA 57.300 57.300 57.135 0.165 RESID 53 (R): CB 27.500 27.500 28.088 -0.588 RESID 53 (R): H 7.680 7.680 7.610 0.070 RESID 54 (L): N 117.200 117.200 118.897 -1.697 RESID 54 (L): HA 3.810 3.810 4.059 -0.249 RESID 54 (L): C 178.200 178.200 178.326 -0.126 RESID 54 (L): CA 58.700 58.700 57.894 0.806 RESID 54 (L): CB 43.400 43.400 41.607 1.793 RESID 54 (L): H 7.460 7.460 7.564 -0.104 RESID 55 (G): N 105.900 105.900 105.699 0.201 RESID 55 (G): C 175.500 175.500 175.673 -0.173 RESID 55 (G): CA 47.200 47.200 47.022 0.178 RESID 55 (G): H 8.650 8.650 8.501 0.149 RESID 56 (K): N 123.300 123.300 122.142 1.158 RESID 56 (K): HA 4.110 4.110 4.070 0.040 RESID 56 (K): C 178.300 178.300 177.799 0.501 RESID 56 (K): CA 59.200 59.200 58.924 0.276 RESID 56 (K): CB 32.500 32.500 32.380 0.120 RESID 56 (K): H 7.210 7.210 7.488 -0.278 RESID 57 (L): N 117.700 117.700 119.092 -1.392 RESID 57 (L): HA 4.180 4.180 4.101 0.079 RESID 57 (L): C 179.600 179.600 178.828 0.772 RESID 57 (L): CA 57.700 57.700 57.520 0.180 RESID 57 (L): CB 43.400 43.400 42.294 1.106 RESID 57 (L): H 7.900 7.900 7.463 0.437 RESID 58 (I): N 116.600 116.600 119.086 -2.486 RESID 58 (I): HA 3.680 3.680 3.740 -0.060 RESID 58 (I): C 177.900 177.900 177.585 0.315 RESID 58 (I): CA 63.100 63.100 63.996 -0.896 RESID 58 (I): CB 35.800 35.800 36.910 -1.110 RESID 58 (I): H 8.640 8.640 8.091 0.549 RESID 59 (N): N 119.600 119.600 117.645 1.955 RESID 59 (N): HA 4.370 4.370 4.580 -0.210 RESID 59 (N): C 176.700 176.700 175.814 0.886 RESID 59 (N): CA 57.000 57.000 55.670 1.330 RESID 59 (N): CB 38.500 38.500 38.236 0.264 RESID 59 (N): H 8.120 8.120 8.375 -0.255 RESID 60 (D): N 119.600 119.600 121.130 -1.530 RESID 60 (D): HA 4.380 4.380 4.771 -0.391 RESID 60 (D): C 179.400 179.400 178.051 1.349 RESID 60 (D): CA 57.600 57.600 56.660 0.940 RESID 60 (D): CB 39.600 39.600 41.904 -2.304 RESID 60 (D): H 8.490 8.490 7.574 0.916 RESID 61 (V): N 118.700 118.700 123.065 -4.365 RESID 61 (V): HA 3.750 3.750 4.022 -0.272 RESID 61 (V): C 179.000 179.000 177.178 1.822 RESID 61 (V): CA 65.800 65.800 65.224 0.576 RESID 61 (V): CB 32.500 32.500 31.849 0.651 RESID 61 (V): H 7.930 7.930 8.321 -0.391 RESID 62 (R): N 120.900 120.900 116.617 4.283 RESID 62 (R): HA 3.650 3.650 4.130 -0.480 RESID 62 (R): C 177.100 177.100 176.585 0.515 RESID 62 (R): CA 59.200 59.200 57.773 1.427 RESID 62 (R): CB 29.800 29.800 29.687 0.113 RESID 62 (R): H 8.620 8.620 7.799 0.821 RESID 63 (K): N 115.700 115.700 118.262 -2.562 RESID 63 (K): HA 3.930 3.930 4.363 -0.433 RESID 63 (K): C 177.600 177.600 177.745 -0.145 RESID 63 (K): CA 59.200 59.200 57.105 2.095 RESID 63 (K): CB 33.000 33.000 32.724 0.276 RESID 63 (K): H 7.940 7.940 7.624 0.316 RESID 64 (K): N 115.300 115.300 119.053 -3.753 RESID 64 (K): HA 4.430 4.430 4.225 0.205 RESID 64 (K): C 176.900 176.900 177.189 -0.289 RESID 64 (K): CA 55.400 55.400 57.971 -2.571 RESID 64 (K): CB 34.100 34.100 33.511 0.589 RESID 64 (K): H 7.130 7.130 8.218 -1.088 RESID 65 (T): N 113.500 113.500 112.216 1.284 RESID 65 (T): HA 4.520 4.520 4.551 -0.031 RESID 65 (T): C 173.200 173.200 172.624 0.576 RESID 65 (T): CA 62.000 62.000 60.641 1.359 RESID 65 (T): CB 69.600 69.600 70.601 -1.001 RESID 65 (T): H 7.250 7.250 7.883 -0.633 RESID 66 (K): N 125.700 125.700 120.797 4.903 RESID 66 (K): HA 4.510 4.510 4.586 -0.076 RESID 66 (K): C 175.900 175.900 175.409 0.491 RESID 66 (K): CA 55.400 55.400 55.286 0.114 RESID 66 (K): CB 32.000 32.000 31.808 0.192 RESID 66 (K): H 8.500 8.500 8.329 0.171 RESID 67 (N): N 122.100 122.100 121.302 0.798 RESID 67 (N): HA 4.690 4.690 4.522 0.168 RESID 67 (N): C 174.400 174.400 176.362 -1.962 RESID 67 (N): CA 53.200 53.200 53.160 0.040 RESID 67 (N): CB 39.000 39.000 38.337 0.663 RESID 67 (N): H 8.570 8.570 8.414 0.156 RESID 68 (E): N 128.400 128.400 123.889 4.511 RESID 68 (E): HA 3.990 3.990 3.846 0.144 RESID 68 (E): C 178.500 178.500 177.803 0.697 RESID 68 (E): CA 59.300 59.300 59.521 -0.221 RESID 68 (E): CB 29.800 29.800 29.282 0.518 RESID 68 (E): H 8.850 8.850 8.807 0.043 RESID 69 (E): N 120.300 120.300 119.061 1.239 RESID 69 (E): HA 4.030 4.030 4.265 -0.235 RESID 69 (E): C 179.000 179.000 178.151 0.849 RESID 69 (E): CA 59.200 59.200 57.157 2.043 RESID 69 (E): CB 29.200 29.200 29.861 -0.661 RESID 69 (E): H 8.190 8.190 8.235 -0.045 RESID 70 (L): N 121.300 121.300 121.972 -0.672 RESID 70 (L): HA 3.870 3.870 4.169 -0.299 RESID 70 (L): C 178.500 178.500 178.318 0.182 RESID 70 (L): CA 58.200 58.200 57.103 1.097 RESID 70 (L): CB 40.700 40.700 41.792 -1.092 RESID 70 (L): H 8.120 8.120 7.587 0.533 RESID 71 (A): N 121.000 121.000 121.806 -0.806 RESID 71 (A): HA 3.740 3.740 3.897 -0.157 RESID 71 (A): C 180.100 180.100 178.792 1.308 RESID 71 (A): CA 56.500 56.500 56.031 0.469 RESID 71 (A): CB 17.700 17.700 18.384 -0.684 RESID 71 (A): H 8.330 8.330 8.583 -0.253 RESID 72 (K): N 118.200 118.200 116.173 2.027 RESID 72 (K): HA 3.960 3.960 4.171 -0.211 RESID 72 (K): C 179.800 179.800 179.178 0.622 RESID 72 (K): CA 59.800 59.800 58.212 1.588 RESID 72 (K): CB 32.500 32.500 31.712 0.788 RESID 72 (K): H 8.150 8.150 7.791 0.359 RESID 73 (R): N 120.600 120.600 121.053 -0.453 RESID 73 (R): HA 3.990 3.990 4.122 -0.132 RESID 73 (R): C 180.100 180.100 178.223 1.877 RESID 73 (R): CA 59.300 59.300 59.049 0.251 RESID 73 (R): CB 32.000 32.000 30.047 1.953 RESID 73 (R): H 8.140 8.140 8.371 -0.231 RESID 74 (A): N 121.700 121.700 121.495 0.205 RESID 74 (A): HA 3.780 3.780 4.189 -0.409 RESID 74 (A): C 178.100 178.100 179.219 -1.119 RESID 74 (A): CA 54.900 54.900 54.975 -0.075 RESID 74 (A): CB 17.200 17.200 18.350 -1.150 RESID 74 (A): H 8.970 8.970 8.453 0.517 RESID 75 (K): N 117.900 117.900 114.201 3.699 RESID 75 (K): HA 3.740 3.740 4.300 -0.560 RESID 75 (K): C 178.300 178.300 176.365 1.935 RESID 75 (K): CA 60.300 60.300 56.476 3.824 RESID 75 (K): CB 32.500 32.500 32.159 0.341 RESID 75 (K): H 8.200 8.200 7.653 0.547 RESID 76 (K): N 118.800 118.800 119.482 -0.682 RESID 76 (K): HA 3.890 3.890 4.304 -0.414 RESID 76 (K): C 179.200 179.200 177.642 1.558 RESID 76 (K): CA 59.800 59.800 57.375 2.425 RESID 76 (K): CB 32.400 32.400 33.339 -0.939 RESID 76 (K): H 7.630 7.630 7.529 0.101 RESID 77 (L): N 121.400 121.400 120.470 0.930 RESID 77 (L): HA 3.630 3.630 4.109 -0.479 RESID 77 (L): C 178.200 178.200 178.152 0.048 RESID 77 (L): CA 57.600 57.600 56.286 1.314 RESID 77 (L): CB 41.800 41.800 42.535 -0.735 RESID 77 (L): H 7.430 7.430 8.283 -0.853 RESID 78 (L): N 117.600 117.600 118.983 -1.383 RESID 78 (L): HA 3.760 3.760 3.701 0.059 RESID 78 (L): C 180.300 180.300 178.468 1.832 RESID 78 (L): CA 58.100 58.100 57.308 0.792 RESID 78 (L): CB 41.200 41.200 41.248 -0.048 RESID 78 (L): H 7.960 7.960 7.390 0.570 RESID 79 (R): N 119.800 119.800 117.791 2.009 RESID 79 (R): HA 4.110 4.110 4.025 0.085 RESID 79 (R): C 179.500 179.500 178.645 0.855 RESID 79 (R): CA 59.200 59.200 58.681 0.519 RESID 79 (R): CB 29.700 29.700 29.521 0.179 RESID 79 (R): H 8.110 8.110 8.215 -0.105 RESID 80 (S): N 117.800 117.800 114.610 3.190 RESID 80 (S): HA 4.310 4.310 4.053 0.257 RESID 80 (S): C 177.000 177.000 174.881 2.119 RESID 80 (S): CA 61.500 61.500 60.201 1.299 RESID 80 (S): CB 62.500 62.500 62.756 -0.256 RESID 80 (S): H 7.870 7.870 7.283 0.587 RESID 81 (W): N 123.300 123.300 116.973 6.327 RESID 81 (W): HA 4.810 4.810 5.036 -0.226 RESID 81 (W): C 178.200 178.200 177.244 0.956 RESID 81 (W): CA 56.500 56.500 55.798 0.702 RESID 81 (W): CB 29.200 29.200 28.388 0.812 RESID 81 (W): H 8.010 8.010 7.031 0.979 RESID 82 (Q): N 120.400 120.400 123.120 -2.720 RESID 82 (Q): HA 4.080 4.080 4.041 0.039 RESID 82 (Q): C 177.600 177.600 176.859 0.741 RESID 82 (Q): CA 59.200 59.200 58.966 0.234 RESID 82 (Q): CB 28.200 28.200 28.329 -0.129 RESID 82 (Q): H 8.080 8.080 7.695 0.385 RESID 83 (K): N 115.600 115.600 116.845 -1.245 RESID 83 (K): HA 4.220 4.220 4.162 0.058 RESID 83 (K): C 177.400 177.400 177.185 0.215 RESID 83 (K): CA 57.600 57.600 58.243 -0.643 RESID 83 (K): CB 32.500 32.500 32.156 0.344 RESID 83 (K): H 7.770 7.770 8.174 -0.404 RESID 84 (L): N 117.900 117.900 115.887 2.013 RESID 84 (L): HA 4.280 4.280 4.558 -0.278 RESID 84 (L): C 177.500 177.500 175.859 1.641 RESID 84 (L): CA 56.000 56.000 54.909 1.091 RESID 84 (L): CB 42.900 42.900 44.282 -1.382 RESID 84 (L): H 7.670 7.670 7.856 -0.186 RESID 85 (I): N 115.400 115.400 113.443 1.957 RESID 85 (I): HA 4.130 4.130 4.518 -0.388 RESID 85 (I): C 175.100 175.100 174.712 0.388 RESID 85 (I): CA 61.400 61.400 58.784 2.616 RESID 85 (I): CB 39.600 39.600 40.820 -1.220 RESID 85 (I): H 7.490 7.490 7.482 0.008 N HA C CA CB H RESID 8 (S): 0.681 0.574 ----- -0.895 -0.275 0.049 RESID 9 (P): ----- -0.003 -0.525 0.520 0.370 ----- RESID 10 (Q): -0.442 -0.368 -0.813 0.844 -0.210 -0.101 RESID 11 (Q): 0.118 -0.030 1.302 0.457 -0.024 0.044 RESID 12 (I): 6.926 -0.353 -0.135 1.568 0.191 0.522 RESID 13 (R): -1.925 -0.193 -0.274 0.570 -1.681 0.317 RESID 14 (D): 1.164 -0.205 1.748 1.908 -0.702 0.242 RESID 15 (R): 2.243 -0.456 2.380 2.741 -1.731 0.476 RESID 16 (L): 0.257 -0.453 1.274 0.737 -2.004 -0.186 RESID 17 (L): -3.717 -0.104 0.289 -0.292 0.216 -0.185 RESID 18 (Q): -2.419 0.110 0.232 0.209 0.941 -0.422 RESID 19 (A): 1.207 0.279 -1.461 -0.920 2.938 -0.374 RESID 20 (I): 1.703 0.667 -0.435 0.094 2.148 0.134 RESID 21 (D): 3.639 -0.104 ----- 0.591 -0.748 0.230 RESID 22 (P): ----- 0.015 0.523 1.257 -0.087 ----- RESID 23 (Q): -2.696 0.201 -0.982 -2.419 -0.901 0.466 RESID 24 (S): -0.957 -0.887 -0.591 2.621 -3.883 0.213 RESID 25 (N): -3.863 -0.258 1.402 -0.299 -1.298 0.914 RESID 26 (I): 2.941 -0.322 -0.943 2.190 -0.313 0.433 RESID 27 (R): 9.304 0.648 -0.599 -2.446 2.476 0.660 RESID 28 (N): -1.490 -0.013 -0.734 -0.118 0.660 -0.873 RESID 29 (M): 4.035 0.059 0.526 -1.529 -1.265 0.775 RESID 30 (V): 0.236 -0.234 2.086 2.047 0.274 0.074 RESID 31 (A): 0.203 -0.074 0.674 -0.512 0.169 -0.619 RESID 32 (V): -1.628 -0.404 0.463 2.460 -1.355 0.298 RESID 33 (L): 0.565 -0.203 0.935 0.544 -0.547 0.450 RESID 34 (E): 1.565 -0.010 1.292 0.073 -0.353 0.475 RESID 35 (V): 1.664 -0.224 0.425 0.594 -0.683 0.440 RESID 36 (I): -0.575 -0.199 -0.696 -0.162 -0.287 0.984 RESID 37 (S): 1.232 0.045 2.266 1.157 0.196 0.305 RESID 38 (S): 1.398 -0.188 0.208 1.353 -0.814 0.856 RESID 39 (L): -1.261 0.152 -0.171 -0.609 1.218 -0.554 RESID 40 (E): -0.399 -0.412 1.050 0.245 1.068 -0.361 RESID 41 (K): 0.266 -0.295 0.470 1.143 0.542 -0.372 RESID 42 (Y): -2.348 0.049 ----- -0.030 -1.125 -0.288 RESID 43 (P): ----- 0.209 0.199 -0.003 -0.364 ----- RESID 44 (I): -0.847 0.556 -1.805 -0.750 3.225 0.562 RESID 45 (T): -1.881 -0.207 0.250 0.043 1.176 -0.424 RESID 46 (K): -1.836 -0.077 -0.157 0.732 0.970 0.265 RESID 47 (E): -0.573 -0.005 0.875 1.695 -0.532 0.245 RESID 48 (A): 1.525 -0.067 2.732 1.143 -0.758 0.243 RESID 49 (L): 0.333 -0.561 1.753 1.058 -0.346 0.054 RESID 50 (E): 2.715 0.003 0.383 0.243 -0.070 -0.499 RESID 51 (E): -2.407 -0.081 0.163 0.461 0.658 -0.065 RESID 52 (T): -5.110 -0.149 0.193 0.195 2.597 -0.217 RESID 53 (R): -5.448 0.184 0.973 0.165 -0.588 0.070 RESID 54 (L): -1.697 -0.249 -0.126 0.806 1.793 -0.104 RESID 55 (G): 0.201 ----- -0.173 0.178 ----- 0.149 RESID 56 (K): 1.158 0.040 0.501 0.276 0.120 -0.278 RESID 57 (L): -1.392 0.079 0.772 0.180 1.106 0.437 RESID 58 (I): -2.486 -0.060 0.315 -0.896 -1.110 0.549 RESID 59 (N): 1.955 -0.210 0.886 1.330 0.264 -0.255 RESID 60 (D): -1.530 -0.391 1.349 0.940 -2.304 0.916 RESID 61 (V): -4.365 -0.272 1.822 0.576 0.651 -0.391 RESID 62 (R): 4.283 -0.480 0.515 1.427 0.113 0.821 RESID 63 (K): -2.562 -0.433 -0.145 2.095 0.276 0.316 RESID 64 (K): -3.753 0.205 -0.289 -2.571 0.589 -1.088 RESID 65 (T): 1.284 -0.031 0.576 1.359 -1.001 -0.633 RESID 66 (K): 4.903 -0.076 0.491 0.114 0.192 0.171 RESID 67 (N): 0.798 0.168 -1.962 0.040 0.663 0.156 RESID 68 (E): 4.511 0.144 0.697 -0.221 0.518 0.043 RESID 69 (E): 1.239 -0.235 0.849 2.043 -0.661 -0.045 RESID 70 (L): -0.672 -0.299 0.182 1.097 -1.092 0.533 RESID 71 (A): -0.806 -0.157 1.308 0.469 -0.684 -0.253 RESID 72 (K): 2.027 -0.211 0.622 1.588 0.788 0.359 RESID 73 (R): -0.453 -0.132 1.877 0.251 1.953 -0.231 RESID 74 (A): 0.205 -0.409 -1.119 -0.075 -1.150 0.517 RESID 75 (K): 3.699 -0.560 1.935 3.824 0.341 0.547 RESID 76 (K): -0.682 -0.414 1.558 2.425 -0.939 0.101 RESID 77 (L): 0.930 -0.479 0.048 1.314 -0.735 -0.853 RESID 78 (L): -1.383 0.059 1.832 0.792 -0.048 0.570 RESID 79 (R): 2.009 0.085 0.855 0.519 0.179 -0.105 RESID 80 (S): 3.190 0.257 2.119 1.299 -0.256 0.587 RESID 81 (W): 6.327 -0.226 0.956 0.702 0.812 0.979 RESID 82 (Q): -2.720 0.039 0.741 0.234 -0.129 0.385 RESID 83 (K): -1.245 0.058 0.215 -0.643 0.344 -0.404 RESID 84 (L): 2.013 -0.278 1.641 1.091 -1.382 -0.186 RESID 85 (I): 1.957 -0.388 0.388 2.616 -1.220 0.008 DATA CS_STAT_INFO N RMS: 2.693 ppm Count: 76 Average Difference: -0.293 +/- 2.695 ppm DATA CS_STAT_INFO HA RMS: 0.296 ppm Count: 80 Average Difference: 0.096 +/- 0.281 ppm DATA CS_STAT_INFO C RMS: 1.104 ppm Count: 76 Average Difference: -0.518 +/- 0.981 ppm DATA CS_STAT_INFO CA RMS: 1.281 ppm Count: 79 Average Difference: -0.581 +/- 1.149 ppm DATA CS_STAT_INFO CB RMS: 1.180 ppm Count: 78 Average Difference: 0.049 +/- 1.186 ppm DATA CS_STAT_INFO HN RMS: 0.469 ppm Count: 76 Average Difference: -0.115 +/- 0.457 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 7 (A): N 123.700 123.700 122.726 0.974 RESID 7 (A): HA 4.420 4.420 4.407 0.013 RESID 7 (A): C 176.700 176.700 175.502 1.198 RESID 7 (A): CA 51.600 51.600 51.801 -0.201 RESID 7 (A): CB 19.900 19.900 20.967 -1.067 RESID 7 (A): H 8.040 8.040 7.935 0.105 RESID 8 (S): N 117.100 117.100 116.047 1.053 RESID 8 (S): HA 4.750 4.750 4.415 0.335 RESID 8 (S): CA 56.000 56.000 56.590 -0.590 RESID 8 (S): CB 63.300 63.300 63.414 -0.114 RESID 8 (S): H 8.430 8.430 8.284 0.146 RESID 9 (P): HA 3.940 3.940 3.875 0.065 RESID 9 (P): C 177.400 177.400 178.146 -0.746 RESID 9 (P): CA 65.800 65.800 65.508 0.292 RESID 9 (P): CB 32.000 32.000 31.721 0.279 RESID 10 (Q): N 116.000 116.000 116.232 -0.232 RESID 10 (Q): HA 3.660 3.660 4.022 -0.362 RESID 10 (Q): C 177.500 177.500 178.119 -0.619 RESID 10 (Q): CA 60.300 60.300 59.510 0.790 RESID 10 (Q): CB 27.500 27.500 27.794 -0.294 RESID 10 (Q): H 8.350 8.350 8.305 0.045 RESID 11 (Q): N 119.200 119.200 119.136 0.064 RESID 11 (Q): HA 4.080 4.080 4.077 0.003 RESID 11 (Q): C 179.600 179.600 178.318 1.282 RESID 11 (Q): CA 58.900 58.900 58.400 0.500 RESID 11 (Q): CB 28.600 28.600 28.291 0.309 RESID 11 (Q): H 7.680 7.680 7.740 -0.060 RESID 12 (I): N 121.300 121.300 114.216 7.084 RESID 12 (I): HA 3.530 3.530 3.859 -0.329 RESID 12 (I): C 177.200 177.200 177.296 -0.096 RESID 12 (I): CA 65.300 65.300 63.666 1.634 RESID 12 (I): CB 37.400 37.400 37.150 0.250 RESID 12 (I): H 8.190 8.190 8.102 0.088 RESID 13 (R): N 120.200 120.200 122.113 -1.913 RESID 13 (R): HA 3.740 3.740 3.897 -0.157 RESID 13 (R): C 177.700 177.700 177.872 -0.172 RESID 13 (R): CA 60.300 60.300 59.996 0.304 RESID 13 (R): CB 28.200 28.200 30.031 -1.831 RESID 13 (R): H 8.320 8.320 8.042 0.278 RESID 14 (D): N 119.200 119.200 118.177 1.023 RESID 14 (D): HA 4.330 4.330 4.564 -0.234 RESID 14 (D): C 178.800 178.800 176.861 1.939 RESID 14 (D): CA 58.000 58.000 55.572 2.428 RESID 14 (D): CB 39.600 39.600 39.956 -0.356 RESID 14 (D): H 8.280 8.280 8.135 0.145 RESID 15 (R): N 120.400 120.400 118.046 2.354 RESID 15 (R): HA 3.970 3.970 4.443 -0.473 RESID 15 (R): C 179.300 179.300 177.053 2.247 RESID 15 (R): CA 59.200 59.200 56.698 2.502 RESID 15 (R): CB 30.000 30.000 30.643 -0.643 RESID 15 (R): H 7.980 7.980 7.585 0.395 RESID 16 (L): N 120.500 120.500 120.491 0.009 RESID 16 (L): HA 3.970 3.970 4.445 -0.475 RESID 16 (L): C 178.500 178.500 177.772 0.728 RESID 16 (L): CA 58.100 58.100 58.015 0.085 RESID 16 (L): CB 41.200 41.200 42.526 -1.326 RESID 16 (L): H 8.210 8.210 8.243 -0.033 RESID 17 (L): N 116.100 116.100 119.179 -3.079 RESID 17 (L): HA 4.000 4.000 4.074 -0.074 RESID 17 (L): C 179.400 179.400 178.598 0.802 RESID 17 (L): CA 57.600 57.600 57.693 -0.093 RESID 17 (L): CB 41.700 41.700 41.593 0.107 RESID 17 (L): H 8.310 8.310 8.409 -0.099 RESID 18 (Q): N 114.300 114.300 115.361 -1.061 RESID 18 (Q): HA 4.240 4.240 4.208 0.032 RESID 18 (Q): C 176.700 176.700 178.110 -1.410 RESID 18 (Q): CA 57.000 57.000 56.916 0.084 RESID 18 (Q): CB 28.800 28.800 27.949 0.851 RESID 18 (Q): H 7.460 7.460 8.024 -0.564 RESID 19 (A): N 120.800 120.800 122.099 -1.299 RESID 19 (A): HA 4.490 4.490 4.213 0.277 RESID 19 (A): C 176.000 176.000 176.868 -0.868 RESID 19 (A): CA 52.600 52.600 54.275 -1.675 RESID 19 (A): CB 22.100 22.100 18.925 3.175 RESID 19 (A): H 7.770 7.770 7.729 0.041 RESID 20 (I): N 113.500 113.500 110.631 2.869 RESID 20 (I): HA 5.200 5.200 4.699 0.501 RESID 20 (I): C 173.600 173.600 174.400 -0.800 RESID 20 (I): CA 59.200 59.200 58.498 0.702 RESID 20 (I): CB 41.800 41.800 40.324 1.476 RESID 20 (I): H 7.360 7.360 7.060 0.300 RESID 21 (D): N 122.500 122.500 120.022 2.478 RESID 21 (D): HA 4.980 4.980 5.005 -0.025 RESID 21 (D): CA 52.100 52.100 52.268 -0.168 RESID 21 (D): CB 41.200 41.200 41.215 -0.015 RESID 21 (D): H 8.530 8.530 8.452 0.078 RESID 22 (P): HA 4.450 4.450 4.510 -0.060 RESID 22 (P): C 177.500 177.500 176.453 1.047 RESID 22 (P): CA 65.200 65.200 63.732 1.468 RESID 22 (P): CB 31.900 31.900 31.552 0.348 RESID 23 (Q): N 115.900 115.900 119.121 -3.221 RESID 23 (Q): HA 4.420 4.420 4.408 0.012 RESID 23 (Q): C 174.800 174.800 176.123 -1.323 RESID 23 (Q): CA 55.400 55.400 57.222 -1.822 RESID 23 (Q): CB 28.700 28.700 29.971 -1.271 RESID 23 (Q): H 7.950 7.950 7.972 -0.022 RESID 24 (S): N 107.900 107.900 109.660 -1.760 RESID 24 (S): HA 3.730 3.730 4.630 -0.900 RESID 24 (S): C 173.200 173.200 173.999 -0.799 RESID 24 (S): CA 60.300 60.300 57.433 2.867 RESID 24 (S): CB 60.300 60.300 64.394 -4.094 RESID 24 (S): H 8.270 8.270 8.073 0.197 RESID 25 (N): N 117.000 117.000 121.865 -4.865 RESID 25 (N): HA 4.530 4.530 4.722 -0.192 RESID 25 (N): C 175.600 175.600 175.045 0.555 RESID 25 (N): CA 52.800 52.800 54.172 -1.372 RESID 25 (N): CB 38.500 38.500 39.454 -0.954 RESID 25 (N): H 8.500 8.500 7.530 0.970 RESID 26 (I): N 122.400 122.400 116.793 5.607 RESID 26 (I): HA 3.820 3.820 4.204 -0.384 RESID 26 (I): C 176.400 176.400 176.530 -0.130 RESID 26 (I): CA 63.600 63.600 60.876 2.724 RESID 26 (I): CB 38.600 38.600 39.766 -1.166 RESID 26 (I): H 8.890 8.890 8.470 0.420 RESID 27 (R): N 127.600 127.600 117.665 9.935 RESID 27 (R): HA 4.530 4.530 3.841 0.690 RESID 27 (R): C 176.000 176.000 176.445 -0.445 RESID 27 (R): CA 56.500 56.500 58.987 -2.487 RESID 27 (R): CB 31.400 31.400 29.112 2.288 RESID 27 (R): H 9.070 9.070 8.554 0.516 RESID 28 (N): N 117.300 117.300 118.691 -1.391 RESID 28 (N): HA 4.930 4.930 4.965 -0.035 RESID 28 (N): C 174.300 174.300 175.095 -0.795 RESID 28 (N): CA 51.600 51.600 51.841 -0.241 RESID 28 (N): CB 39.000 39.000 38.506 0.494 RESID 28 (N): H 7.510 7.510 8.356 -0.846 RESID 29 (M): N 125.700 125.700 123.877 1.823 RESID 29 (M): HA 4.190 4.190 4.186 0.004 RESID 29 (M): C 177.300 177.300 176.549 0.751 RESID 29 (M): CA 57.600 57.600 58.869 -1.269 RESID 29 (M): CB 31.400 31.400 32.765 -1.365 RESID 29 (M): H 8.940 8.940 8.446 0.494 RESID 30 (V): N 118.600 118.600 117.665 0.935 RESID 30 (V): HA 3.520 3.520 3.832 -0.312 RESID 30 (V): C 178.800 178.800 176.679 2.121 RESID 30 (V): CA 66.900 66.900 64.474 2.426 RESID 30 (V): CB 31.500 31.500 30.998 0.502 RESID 30 (V): H 7.910 7.910 7.894 0.016 RESID 31 (A): N 120.600 120.600 121.646 -1.046 RESID 31 (A): HA 4.130 4.130 4.297 -0.167 RESID 31 (A): C 180.300 180.300 178.857 1.443 RESID 31 (A): CA 54.300 54.300 54.624 -0.324 RESID 31 (A): CB 18.900 18.900 18.820 0.080 RESID 31 (A): H 7.270 7.270 7.600 -0.330 RESID 32 (V): N 117.900 117.900 118.304 -0.404 RESID 32 (V): HA 3.380 3.380 3.885 -0.505 RESID 32 (V): C 177.700 177.700 177.039 0.661 RESID 32 (V): CA 67.700 67.700 64.369 3.331 RESID 32 (V): CB 30.900 30.900 32.155 -1.255 RESID 32 (V): H 7.640 7.640 7.595 0.045 RESID 33 (L): N 119.900 119.900 119.510 0.390 RESID 33 (L): HA 3.910 3.910 4.188 -0.278 RESID 33 (L): C 179.900 179.900 178.600 1.300 RESID 33 (L): CA 58.300 58.300 57.279 1.021 RESID 33 (L): CB 40.700 40.700 41.478 -0.778 RESID 33 (L): H 8.450 8.450 8.393 0.057 RESID 34 (E): N 121.200 121.200 120.331 0.869 RESID 34 (E): HA 4.060 4.060 4.050 0.010 RESID 34 (E): C 179.800 179.800 178.984 0.816 RESID 34 (E): CA 59.800 59.800 59.629 0.171 RESID 34 (E): CB 29.300 29.300 29.566 -0.266 RESID 34 (E): H 8.080 8.080 7.590 0.490 RESID 35 (V): N 122.400 122.400 119.999 2.401 RESID 35 (V): HA 3.600 3.600 3.854 -0.255 RESID 35 (V): C 177.900 177.900 177.417 0.483 RESID 35 (V): CA 67.100 67.100 65.881 1.219 RESID 35 (V): CB 30.900 30.900 31.432 -0.532 RESID 35 (V): H 8.060 8.060 7.462 0.598 RESID 36 (I): N 119.800 119.800 118.774 1.026 RESID 36 (I): HA 3.560 3.560 3.905 -0.345 RESID 36 (I): C 177.500 177.500 178.519 -1.019 RESID 36 (I): CA 64.200 64.200 64.704 -0.504 RESID 36 (I): CB 36.300 36.300 36.617 -0.317 RESID 36 (I): H 8.420 8.420 7.286 1.134 RESID 37 (S): N 114.700 114.700 114.783 -0.083 RESID 37 (S): HA 4.290 4.290 4.321 -0.031 RESID 37 (S): C 177.300 177.300 176.216 1.084 RESID 37 (S): CA 61.900 61.900 60.847 1.052 RESID 37 (S): CB 63.100 63.100 62.950 0.150 RESID 37 (S): H 8.430 8.430 7.774 0.656 RESID 38 (S): N 117.200 117.200 117.868 -0.668 RESID 38 (S): HA 4.290 4.290 4.400 -0.110 RESID 38 (S): C 176.700 176.700 176.972 -0.272 RESID 38 (S): CA 62.500 62.500 61.485 1.015 RESID 38 (S): CB 63.100 63.100 63.367 -0.267 RESID 38 (S): H 8.200 8.200 8.000 0.200 RESID 39 (L): N 121.600 121.600 122.244 -0.644 RESID 39 (L): HA 4.370 4.370 4.287 0.083 RESID 39 (L): C 178.700 178.700 178.843 -0.143 RESID 39 (L): CA 57.100 57.100 57.545 -0.445 RESID 39 (L): CB 42.800 42.800 41.731 1.069 RESID 39 (L): H 8.150 8.150 8.585 -0.435 RESID 40 (E): N 118.600 118.600 119.012 -0.412 RESID 40 (E): HA 3.900 3.900 4.268 -0.368 RESID 40 (E): C 178.100 178.100 176.947 1.153 RESID 40 (E): CA 58.700 58.700 58.489 0.211 RESID 40 (E): CB 30.300 30.300 29.184 1.116 RESID 40 (E): H 8.190 8.190 8.566 -0.376 RESID 41 (K): N 116.300 116.300 117.024 -0.724 RESID 41 (K): HA 4.230 4.230 4.442 -0.212 RESID 41 (K): C 175.800 175.800 175.541 0.259 RESID 41 (K): CA 56.600 56.600 55.699 0.901 RESID 41 (K): CB 33.600 33.600 33.244 0.356 RESID 41 (K): H 7.440 7.440 7.518 -0.078 RESID 42 (Y): N 121.400 121.400 123.440 -2.040 RESID 42 (Y): HA 4.860 4.860 4.812 0.048 RESID 42 (Y): CA 55.400 55.400 55.895 -0.495 RESID 42 (Y): CB 39.600 39.600 41.363 -1.763 RESID 42 (Y): H 7.730 7.730 8.075 -0.345 RESID 43 (P): HA 4.760 4.760 4.648 0.112 RESID 43 (P): C 175.800 175.800 175.891 -0.091 RESID 43 (P): CA 62.500 62.500 62.735 -0.235 RESID 43 (P): CB 30.300 30.300 30.784 -0.484 RESID 44 (I): N 124.000 124.000 125.743 -1.743 RESID 44 (I): HA 4.470 4.470 4.102 0.368 RESID 44 (I): C 174.300 174.300 176.316 -2.016 RESID 44 (I): CA 60.300 60.300 61.100 -0.800 RESID 44 (I): CB 40.700 40.700 38.135 2.566 RESID 44 (I): H 8.200 8.200 7.864 0.336 RESID 45 (T): N 112.200 112.200 116.213 -4.013 RESID 45 (T): HA 4.530 4.530 4.717 -0.187 RESID 45 (T): C 175.100 175.100 175.197 -0.097 RESID 45 (T): CA 59.800 59.800 60.099 -0.299 RESID 45 (T): CB 72.300 72.300 70.974 1.326 RESID 45 (T): H 7.330 7.330 7.860 -0.530 RESID 46 (K): N 121.500 121.500 123.761 -2.261 RESID 46 (K): HA 3.740 3.740 3.887 -0.147 RESID 46 (K): C 178.200 178.200 178.429 -0.229 RESID 46 (K): CA 60.000 60.000 59.470 0.530 RESID 46 (K): CB 32.500 32.500 32.042 0.458 RESID 46 (K): H 9.090 9.090 8.761 0.329 RESID 47 (E): N 118.400 118.400 119.558 -1.158 RESID 47 (E): HA 4.020 4.020 4.225 -0.205 RESID 47 (E): C 179.000 179.000 177.725 1.275 RESID 47 (E): CA 60.800 60.800 59.279 1.520 RESID 47 (E): CB 28.700 28.700 29.322 -0.622 RESID 47 (E): H 9.010 9.010 8.732 0.278 RESID 48 (A): N 122.300 122.300 120.683 1.617 RESID 48 (A): HA 4.270 4.270 4.351 -0.081 RESID 48 (A): C 181.900 181.900 179.326 2.574 RESID 48 (A): CA 54.900 54.900 53.328 1.572 RESID 48 (A): CB 18.800 18.800 19.832 -1.032 RESID 48 (A): H 7.860 7.860 7.526 0.334 RESID 49 (L): N 122.200 122.200 122.149 0.051 RESID 49 (L): HA 3.580 3.580 4.029 -0.449 RESID 49 (L): C 179.800 179.800 178.169 1.631 RESID 49 (L): CA 58.700 58.700 57.614 1.086 RESID 49 (L): CB 41.300 41.300 41.322 -0.022 RESID 49 (L): H 8.260 8.260 7.962 0.298 RESID 50 (E): N 120.400 120.400 117.423 2.977 RESID 50 (E): HA 4.040 4.040 3.985 0.055 RESID 50 (E): C 178.900 178.900 178.395 0.505 RESID 50 (E): CA 59.200 59.200 59.267 -0.067 RESID 50 (E): CB 29.200 29.200 29.330 -0.130 RESID 50 (E): H 8.120 8.120 8.430 -0.310 RESID 51 (E): N 118.500 118.500 119.748 -1.248 RESID 51 (E): HA 4.050 4.050 4.188 -0.138 RESID 51 (E): C 178.800 178.800 178.394 0.406 RESID 51 (E): CA 59.200 59.200 58.306 0.894 RESID 51 (E): CB 30.300 30.300 29.815 0.485 RESID 51 (E): H 8.200 8.200 7.679 0.521 RESID 52 (T): N 104.700 104.700 110.118 -5.418 RESID 52 (T): HA 4.090 4.090 4.254 -0.164 RESID 52 (T): C 175.400 175.400 175.636 -0.236 RESID 52 (T): CA 63.100 63.100 63.453 -0.353 RESID 52 (T): CB 71.800 71.800 69.356 2.444 RESID 52 (T): H 7.840 7.840 8.280 -0.440 RESID 53 (R): N 114.400 114.400 116.785 -2.385 RESID 53 (R): HA 4.110 4.110 3.937 0.173 RESID 53 (R): C 177.200 177.200 175.732 1.468 RESID 53 (R): CA 57.300 57.300 56.673 0.627 RESID 53 (R): CB 27.500 27.500 26.944 0.556 RESID 53 (R): H 7.680 7.680 7.912 -0.232 RESID 54 (L): N 117.200 117.200 120.391 -3.191 RESID 54 (L): HA 3.810 3.810 4.107 -0.297 RESID 54 (L): C 178.200 178.200 177.947 0.253 RESID 54 (L): CA 58.700 58.700 57.785 0.915 RESID 54 (L): CB 43.400 43.400 41.548 1.852 RESID 54 (L): H 7.460 7.460 7.402 0.058 RESID 55 (G): N 105.900 105.900 106.161 -0.261 RESID 55 (G): C 175.500 175.500 175.686 -0.186 RESID 55 (G): CA 47.200 47.200 47.225 -0.025 RESID 55 (G): H 8.650 8.650 8.341 0.309 RESID 56 (K): N 123.300 123.300 122.241 1.059 RESID 56 (K): HA 4.110 4.110 4.176 -0.066 RESID 56 (K): C 178.300 178.300 178.638 -0.338 RESID 56 (K): CA 59.200 59.200 58.769 0.431 RESID 56 (K): CB 32.500 32.500 32.236 0.264 RESID 56 (K): H 7.210 7.210 7.486 -0.276 RESID 57 (L): N 117.700 117.700 121.461 -3.761 RESID 57 (L): HA 4.180 4.180 4.126 0.054 RESID 57 (L): C 179.600 179.600 178.639 0.961 RESID 57 (L): CA 57.700 57.700 57.572 0.128 RESID 57 (L): CB 43.400 43.400 41.978 1.422 RESID 57 (L): H 7.900 7.900 7.733 0.167 RESID 58 (I): N 116.600 116.600 119.274 -2.674 RESID 58 (I): HA 3.680 3.680 3.705 -0.025 RESID 58 (I): C 177.900 177.900 178.472 -0.572 RESID 58 (I): CA 63.100 63.100 64.284 -1.183 RESID 58 (I): CB 35.800 35.800 36.522 -0.722 RESID 58 (I): H 8.640 8.640 7.816 0.824 RESID 59 (N): N 119.600 119.600 118.459 1.141 RESID 59 (N): HA 4.370 4.370 4.458 -0.088 RESID 59 (N): C 176.700 176.700 176.516 0.184 RESID 59 (N): CA 57.000 57.000 56.969 0.031 RESID 59 (N): CB 38.500 38.500 38.588 -0.088 RESID 59 (N): H 8.120 8.120 8.349 -0.229 RESID 60 (D): N 119.600 119.600 119.642 -0.042 RESID 60 (D): HA 4.380 4.380 4.570 -0.190 RESID 60 (D): C 179.400 179.400 178.213 1.187 RESID 60 (D): CA 57.600 57.600 56.876 0.724 RESID 60 (D): CB 39.600 39.600 41.491 -1.891 RESID 60 (D): H 8.490 8.490 7.550 0.940 RESID 61 (V): N 118.700 118.700 121.410 -2.710 RESID 61 (V): HA 3.750 3.750 3.898 -0.148 RESID 61 (V): C 179.000 179.000 177.132 1.868 RESID 61 (V): CA 65.800 65.800 65.253 0.547 RESID 61 (V): CB 32.500 32.500 31.753 0.747 RESID 61 (V): H 7.930 7.930 7.925 0.005 RESID 62 (R): N 120.900 120.900 118.293 2.607 RESID 62 (R): HA 3.650 3.650 4.123 -0.473 RESID 62 (R): C 177.100 177.100 177.335 -0.235 RESID 62 (R): CA 59.200 59.200 58.546 0.654 RESID 62 (R): CB 29.800 29.800 29.898 -0.098 RESID 62 (R): H 8.620 8.620 7.870 0.750 RESID 63 (K): N 115.700 115.700 118.447 -2.747 RESID 63 (K): HA 3.930 3.930 4.270 -0.340 RESID 63 (K): C 177.600 177.600 177.958 -0.358 RESID 63 (K): CA 59.200 59.200 57.761 1.438 RESID 63 (K): CB 33.000 33.000 32.294 0.706 RESID 63 (K): H 7.940 7.940 7.560 0.380 RESID 64 (K): N 115.300 115.300 118.998 -3.698 RESID 64 (K): HA 4.430 4.430 4.235 0.195 RESID 64 (K): C 176.900 176.900 177.805 -0.905 RESID 64 (K): CA 55.400 55.400 58.504 -3.104 RESID 64 (K): CB 34.100 34.100 33.241 0.859 RESID 64 (K): H 7.130 7.130 7.912 -0.782 RESID 65 (T): N 113.500 113.500 111.160 2.340 RESID 65 (T): HA 4.520 4.520 4.339 0.181 RESID 65 (T): C 173.200 173.200 174.300 -1.100 RESID 65 (T): CA 62.000 62.000 62.054 -0.054 RESID 65 (T): CB 69.600 69.600 70.288 -0.688 RESID 65 (T): H 7.250 7.250 7.744 -0.494 RESID 66 (K): N 125.700 125.700 121.770 3.930 RESID 66 (K): HA 4.510 4.510 4.023 0.487 RESID 66 (K): C 175.900 175.900 175.122 0.778 RESID 66 (K): CA 55.400 55.400 57.007 -1.607 RESID 66 (K): CB 32.000 32.000 30.897 1.103 RESID 66 (K): H 8.500 8.500 7.992 0.508 RESID 67 (N): N 122.100 122.100 116.700 5.400 RESID 67 (N): HA 4.690 4.690 4.404 0.286 RESID 67 (N): C 174.400 174.400 176.881 -2.481 RESID 67 (N): CA 53.200 53.200 54.609 -1.409 RESID 67 (N): CB 39.000 39.000 38.877 0.123 RESID 67 (N): H 8.570 8.570 8.061 0.509 RESID 68 (E): N 128.400 128.400 123.201 5.199 RESID 68 (E): HA 3.990 3.990 3.866 0.124 RESID 68 (E): C 178.500 178.500 177.428 1.072 RESID 68 (E): CA 59.300 59.300 59.868 -0.568 RESID 68 (E): CB 29.800 29.800 29.576 0.224 RESID 68 (E): H 8.850 8.850 9.050 -0.200 RESID 69 (E): N 120.300 120.300 118.299 2.001 RESID 69 (E): HA 4.030 4.030 4.235 -0.205 RESID 69 (E): C 179.000 179.000 178.002 0.998 RESID 69 (E): CA 59.200 59.200 58.476 0.724 RESID 69 (E): CB 29.200 29.200 29.261 -0.061 RESID 69 (E): H 8.190 8.190 8.636 -0.446 RESID 70 (L): N 121.300 121.300 121.556 -0.256 RESID 70 (L): HA 3.870 3.870 4.131 -0.261 RESID 70 (L): C 178.500 178.500 178.579 -0.079 RESID 70 (L): CA 58.200 58.200 56.997 1.203 RESID 70 (L): CB 40.700 40.700 41.806 -1.106 RESID 70 (L): H 8.120 8.120 7.848 0.272 RESID 71 (A): N 121.000 121.000 121.526 -0.526 RESID 71 (A): HA 3.740 3.740 3.866 -0.126 RESID 71 (A): C 180.100 180.100 179.152 0.948 RESID 71 (A): CA 56.500 56.500 55.492 1.008 RESID 71 (A): CB 17.700 17.700 18.316 -0.615 RESID 71 (A): H 8.330 8.330 8.739 -0.409 RESID 72 (K): N 118.200 118.200 116.835 1.365 RESID 72 (K): HA 3.960 3.960 4.345 -0.385 RESID 72 (K): C 179.800 179.800 178.644 1.156 RESID 72 (K): CA 59.800 59.800 58.391 1.409 RESID 72 (K): CB 32.500 32.500 32.128 0.372 RESID 72 (K): H 8.150 8.150 7.787 0.363 RESID 73 (R): N 120.600 120.600 120.713 -0.113 RESID 73 (R): HA 3.990 3.990 4.198 -0.208 RESID 73 (R): C 180.100 180.100 178.214 1.886 RESID 73 (R): CA 59.300 59.300 58.618 0.682 RESID 73 (R): CB 32.000 32.000 30.360 1.640 RESID 73 (R): H 8.140 8.140 8.496 -0.356 RESID 74 (A): N 121.700 121.700 122.043 -0.343 RESID 74 (A): HA 3.780 3.780 4.102 -0.322 RESID 74 (A): C 178.100 178.100 179.473 -1.373 RESID 74 (A): CA 54.900 54.900 55.334 -0.434 RESID 74 (A): CB 17.200 17.200 18.322 -1.122 RESID 74 (A): H 8.970 8.970 8.336 0.634 RESID 75 (K): N 117.900 117.900 118.727 -0.827 RESID 75 (K): HA 3.740 3.740 4.069 -0.330 RESID 75 (K): C 178.300 178.300 178.606 -0.306 RESID 75 (K): CA 60.300 60.300 58.945 1.355 RESID 75 (K): CB 32.500 32.500 32.175 0.325 RESID 75 (K): H 8.200 8.200 7.630 0.570 RESID 76 (K): N 118.800 118.800 120.300 -1.500 RESID 76 (K): HA 3.890 3.890 3.941 -0.051 RESID 76 (K): C 179.200 179.200 178.534 0.666 RESID 76 (K): CA 59.800 59.800 58.926 0.874 RESID 76 (K): CB 32.400 32.400 31.991 0.409 RESID 76 (K): H 7.630 7.630 7.552 0.078 RESID 77 (L): N 121.400 121.400 118.006 3.394 RESID 77 (L): HA 3.630 3.630 3.850 -0.220 RESID 77 (L): C 178.200 178.200 178.744 -0.544 RESID 77 (L): CA 57.600 57.600 57.503 0.097 RESID 77 (L): CB 41.800 41.800 42.172 -0.372 RESID 77 (L): H 7.430 7.430 7.644 -0.214 RESID 78 (L): N 117.600 117.600 120.754 -3.154 RESID 78 (L): HA 3.760 3.760 3.652 0.108 RESID 78 (L): C 180.300 180.300 178.698 1.602 RESID 78 (L): CA 58.100 58.100 57.838 0.262 RESID 78 (L): CB 41.200 41.200 40.891 0.309 RESID 78 (L): H 7.960 7.960 8.325 -0.365 RESID 79 (R): N 119.800 119.800 117.370 2.430 RESID 79 (R): HA 4.110 4.110 3.889 0.221 RESID 79 (R): C 179.500 179.500 178.401 1.099 RESID 79 (R): CA 59.200 59.200 58.924 0.276 RESID 79 (R): CB 29.700 29.700 29.510 0.190 RESID 79 (R): H 8.110 8.110 8.179 -0.069 RESID 80 (S): N 117.800 117.800 114.493 3.307 RESID 80 (S): HA 4.310 4.310 4.209 0.101 RESID 80 (S): C 177.000 177.000 174.768 2.232 RESID 80 (S): CA 61.500 61.500 59.849 1.651 RESID 80 (S): CB 62.500 62.500 63.093 -0.593 RESID 80 (S): H 7.870 7.870 7.468 0.402 RESID 81 (W): N 123.300 123.300 117.318 5.982 RESID 81 (W): HA 4.810 4.810 4.984 -0.174 RESID 81 (W): C 178.200 178.200 177.031 1.169 RESID 81 (W): CA 56.500 56.500 56.631 -0.131 RESID 81 (W): CB 29.200 29.200 28.574 0.626 RESID 81 (W): H 8.010 8.010 7.447 0.563 RESID 82 (Q): N 120.400 120.400 121.960 -1.560 RESID 82 (Q): HA 4.080 4.080 3.978 0.102 RESID 82 (Q): C 177.600 177.600 176.746 0.854 RESID 82 (Q): CA 59.200 59.200 59.170 0.030 RESID 82 (Q): CB 28.200 28.200 27.926 0.274 RESID 82 (Q): H 8.080 8.080 8.149 -0.069 RESID 83 (K): N 115.600 115.600 116.092 -0.492 RESID 83 (K): HA 4.220 4.220 4.190 0.030 RESID 83 (K): C 177.400 177.400 177.167 0.233 RESID 83 (K): CA 57.600 57.600 57.908 -0.308 RESID 83 (K): CB 32.500 32.500 31.924 0.576 RESID 83 (K): H 7.770 7.770 8.354 -0.584 RESID 84 (L): N 117.900 117.900 117.816 0.084 RESID 84 (L): HA 4.280 4.280 4.514 -0.234 RESID 84 (L): C 177.500 177.500 177.319 0.181 RESID 84 (L): CA 56.000 56.000 54.948 1.052 RESID 84 (L): CB 42.900 42.900 44.452 -1.552 RESID 84 (L): H 7.670 7.670 7.967 -0.297 RESID 85 (I): N 115.400 115.400 114.352 1.048 RESID 85 (I): HA 4.130 4.130 4.400 -0.270 RESID 85 (I): C 175.100 175.100 174.841 0.259 RESID 85 (I): CA 61.400 61.400 58.950 2.450 RESID 85 (I): CB 39.600 39.600 40.216 -0.616 RESID 85 (I): H 7.490 7.490 7.863 -0.373 N HA C CA CB H RESID 8 (S): 1.053 0.335 ----- -0.590 -0.114 0.146 RESID 9 (P): ----- 0.065 -0.746 0.292 0.279 ----- RESID 10 (Q): -0.232 -0.362 -0.619 0.790 -0.294 0.045 RESID 11 (Q): 0.064 0.003 1.282 0.500 0.309 -0.060 RESID 12 (I): 7.084 -0.329 -0.096 1.634 0.250 0.088 RESID 13 (R): -1.913 -0.157 -0.172 0.304 -1.831 0.278 RESID 14 (D): 1.023 -0.234 1.939 2.428 -0.356 0.145 RESID 15 (R): 2.354 -0.473 2.247 2.502 -0.643 0.395 RESID 16 (L): 0.009 -0.475 0.728 0.085 -1.326 -0.033 RESID 17 (L): -3.079 -0.074 0.802 -0.093 0.107 -0.099 RESID 18 (Q): -1.061 0.032 -1.410 0.084 0.851 -0.564 RESID 19 (A): -1.299 0.277 -0.868 -1.675 3.175 0.041 RESID 20 (I): 2.869 0.501 -0.800 0.702 1.476 0.300 RESID 21 (D): 2.478 -0.025 ----- -0.168 -0.015 0.078 RESID 22 (P): ----- -0.060 1.047 1.468 0.348 ----- RESID 23 (Q): -3.221 0.012 -1.323 -1.822 -1.271 -0.022 RESID 24 (S): -1.760 -0.900 -0.799 2.867 -4.094 0.197 RESID 25 (N): -4.865 -0.192 0.555 -1.372 -0.954 0.970 RESID 26 (I): 5.607 -0.384 -0.130 2.724 -1.166 0.420 RESID 27 (R): 9.935 0.690 -0.445 -2.487 2.288 0.516 RESID 28 (N): -1.391 -0.035 -0.795 -0.241 0.494 -0.846 RESID 29 (M): 1.823 0.004 0.751 -1.269 -1.365 0.494 RESID 30 (V): 0.935 -0.312 2.121 2.426 0.502 0.016 RESID 31 (A): -1.046 -0.167 1.443 -0.324 0.080 -0.330 RESID 32 (V): -0.404 -0.505 0.661 3.331 -1.255 0.045 RESID 33 (L): 0.390 -0.278 1.300 1.021 -0.778 0.057 RESID 34 (E): 0.869 0.010 0.816 0.171 -0.266 0.490 RESID 35 (V): 2.401 -0.255 0.483 1.219 -0.532 0.598 RESID 36 (I): 1.026 -0.345 -1.019 -0.504 -0.317 1.134 RESID 37 (S): -0.083 -0.031 1.084 1.052 0.150 0.656 RESID 38 (S): -0.668 -0.110 -0.272 1.015 -0.267 0.200 RESID 39 (L): -0.644 0.083 -0.143 -0.445 1.069 -0.435 RESID 40 (E): -0.412 -0.368 1.153 0.211 1.116 -0.376 RESID 41 (K): -0.724 -0.212 0.259 0.901 0.356 -0.078 RESID 42 (Y): -2.040 0.048 ----- -0.495 -1.763 -0.345 RESID 43 (P): ----- 0.112 -0.091 -0.235 -0.484 ----- RESID 44 (I): -1.743 0.368 -2.016 -0.800 2.566 0.336 RESID 45 (T): -4.013 -0.187 -0.097 -0.299 1.326 -0.530 RESID 46 (K): -2.261 -0.147 -0.229 0.530 0.458 0.329 RESID 47 (E): -1.158 -0.205 1.275 1.520 -0.622 0.278 RESID 48 (A): 1.617 -0.081 2.574 1.572 -1.032 0.334 RESID 49 (L): 0.051 -0.449 1.631 1.086 -0.022 0.298 RESID 50 (E): 2.977 0.055 0.505 -0.067 -0.130 -0.310 RESID 51 (E): -1.248 -0.138 0.406 0.894 0.485 0.521 RESID 52 (T): -5.418 -0.164 -0.236 -0.353 2.444 -0.440 RESID 53 (R): -2.385 0.173 1.468 0.627 0.556 -0.232 RESID 54 (L): -3.191 -0.297 0.253 0.915 1.852 0.058 RESID 55 (G): -0.261 ----- -0.186 -0.025 ----- 0.309 RESID 56 (K): 1.059 -0.066 -0.338 0.431 0.264 -0.276 RESID 57 (L): -3.761 0.054 0.961 0.128 1.422 0.167 RESID 58 (I): -2.674 -0.025 -0.572 -1.183 -0.722 0.824 RESID 59 (N): 1.141 -0.088 0.184 0.031 -0.088 -0.229 RESID 60 (D): -0.042 -0.190 1.187 0.724 -1.891 0.940 RESID 61 (V): -2.710 -0.148 1.868 0.547 0.747 0.005 RESID 62 (R): 2.607 -0.473 -0.235 0.654 -0.098 0.750 RESID 63 (K): -2.747 -0.340 -0.358 1.438 0.706 0.380 RESID 64 (K): -3.698 0.195 -0.905 -3.104 0.859 -0.782 RESID 65 (T): 2.340 0.181 -1.100 -0.054 -0.688 -0.494 RESID 66 (K): 3.930 0.487 0.778 -1.607 1.103 0.508 RESID 67 (N): 5.400 0.286 -2.481 -1.409 0.123 0.509 RESID 68 (E): 5.199 0.124 1.072 -0.568 0.224 -0.200 RESID 69 (E): 2.001 -0.205 0.998 0.724 -0.061 -0.446 RESID 70 (L): -0.256 -0.261 -0.079 1.203 -1.106 0.272 RESID 71 (A): -0.526 -0.126 0.948 1.008 -0.615 -0.409 RESID 72 (K): 1.365 -0.385 1.156 1.409 0.372 0.363 RESID 73 (R): -0.113 -0.208 1.886 0.682 1.640 -0.356 RESID 74 (A): -0.343 -0.322 -1.373 -0.434 -1.122 0.634 RESID 75 (K): -0.827 -0.330 -0.306 1.355 0.325 0.570 RESID 76 (K): -1.500 -0.051 0.666 0.874 0.409 0.078 RESID 77 (L): 3.394 -0.220 -0.544 0.097 -0.372 -0.214 RESID 78 (L): -3.154 0.108 1.602 0.262 0.309 -0.365 RESID 79 (R): 2.430 0.221 1.099 0.276 0.190 -0.069 RESID 80 (S): 3.307 0.101 2.232 1.651 -0.593 0.402 RESID 81 (W): 5.982 -0.174 1.169 -0.131 0.626 0.563 RESID 82 (Q): -1.560 0.102 0.854 0.030 0.274 -0.069 RESID 83 (K): -0.492 0.030 0.233 -0.308 0.576 -0.584 RESID 84 (L): 0.084 -0.234 0.181 1.052 -1.552 -0.297 RESID 85 (I): 1.048 -0.270 0.259 2.450 -0.616 -0.373 DATA CS_STAT_INFO N RMS: 2.773 ppm Count: 76 Average Difference: -0.209 +/- 2.784 ppm DATA CS_STAT_INFO HA RMS: 0.271 ppm Count: 80 Average Difference: 0.088 +/- 0.258 ppm DATA CS_STAT_INFO C RMS: 1.092 ppm Count: 76 Average Difference: -0.349 +/- 1.042 ppm DATA CS_STAT_INFO CA RMS: 1.236 ppm Count: 79 Average Difference: -0.375 +/- 1.186 ppm DATA CS_STAT_INFO CB RMS: 1.115 ppm Count: 78 Average Difference: -0.016 +/- 1.122 ppm DATA CS_STAT_INFO HN RMS: 0.430 ppm Count: 76 Average Difference: -0.092 +/- 0.423 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 7 (A): N 123.700 123.700 122.840 0.860 RESID 7 (A): HA 4.420 4.420 4.534 -0.114 RESID 7 (A): C 176.700 176.700 175.355 1.345 RESID 7 (A): CA 51.600 51.600 51.815 -0.215 RESID 7 (A): CB 19.900 19.900 20.876 -0.976 RESID 7 (A): H 8.040 8.040 7.922 0.118 RESID 8 (S): N 117.100 117.100 116.752 0.348 RESID 8 (S): HA 4.750 4.750 4.349 0.401 RESID 8 (S): CA 56.000 56.000 56.157 -0.157 RESID 8 (S): CB 63.300 63.300 63.531 -0.231 RESID 8 (S): H 8.430 8.430 8.367 0.063 RESID 9 (P): HA 3.940 3.940 3.924 0.016 RESID 9 (P): C 177.400 177.400 178.321 -0.921 RESID 9 (P): CA 65.800 65.800 65.573 0.227 RESID 9 (P): CB 32.000 32.000 31.626 0.374 RESID 10 (Q): N 116.000 116.000 116.210 -0.210 RESID 10 (Q): HA 3.660 3.660 4.016 -0.356 RESID 10 (Q): C 177.500 177.500 178.203 -0.703 RESID 10 (Q): CA 60.300 60.300 59.519 0.781 RESID 10 (Q): CB 27.500 27.500 27.987 -0.487 RESID 10 (Q): H 8.350 8.350 8.376 -0.026 RESID 11 (Q): N 119.200 119.200 118.072 1.128 RESID 11 (Q): HA 4.080 4.080 4.136 -0.056 RESID 11 (Q): C 179.600 179.600 178.116 1.484 RESID 11 (Q): CA 58.900 58.900 58.477 0.423 RESID 11 (Q): CB 28.600 28.600 28.471 0.129 RESID 11 (Q): H 7.680 7.680 7.677 0.003 RESID 12 (I): N 121.300 121.300 113.146 8.154 RESID 12 (I): HA 3.530 3.530 3.919 -0.389 RESID 12 (I): C 177.200 177.200 177.504 -0.304 RESID 12 (I): CA 65.300 65.300 63.711 1.589 RESID 12 (I): CB 37.400 37.400 37.401 -0.001 RESID 12 (I): H 8.190 8.190 8.162 0.027 RESID 13 (R): N 120.200 120.200 121.837 -1.637 RESID 13 (R): HA 3.740 3.740 3.899 -0.159 RESID 13 (R): C 177.700 177.700 177.925 -0.225 RESID 13 (R): CA 60.300 60.300 59.927 0.373 RESID 13 (R): CB 28.200 28.200 29.981 -1.781 RESID 13 (R): H 8.320 8.320 8.012 0.308 RESID 14 (D): N 119.200 119.200 118.284 0.916 RESID 14 (D): HA 4.330 4.330 4.577 -0.247 RESID 14 (D): C 178.800 178.800 176.947 1.853 RESID 14 (D): CA 58.000 58.000 55.577 2.423 RESID 14 (D): CB 39.600 39.600 40.010 -0.410 RESID 14 (D): H 8.280 8.280 8.132 0.148 RESID 15 (R): N 120.400 120.400 117.770 2.630 RESID 15 (R): HA 3.970 3.970 4.412 -0.442 RESID 15 (R): C 179.300 179.300 176.531 2.769 RESID 15 (R): CA 59.200 59.200 56.438 2.762 RESID 15 (R): CB 30.000 30.000 30.788 -0.788 RESID 15 (R): H 7.980 7.980 7.765 0.215 RESID 16 (L): N 120.500 120.500 118.794 1.706 RESID 16 (L): HA 3.970 3.970 4.541 -0.571 RESID 16 (L): C 178.500 178.500 176.956 1.544 RESID 16 (L): CA 58.100 58.100 57.436 0.664 RESID 16 (L): CB 41.200 41.200 42.936 -1.736 RESID 16 (L): H 8.210 8.210 8.062 0.148 RESID 17 (L): N 116.100 116.100 119.541 -3.441 RESID 17 (L): HA 4.000 4.000 4.033 -0.033 RESID 17 (L): C 179.400 179.400 178.699 0.701 RESID 17 (L): CA 57.600 57.600 57.804 -0.204 RESID 17 (L): CB 41.700 41.700 41.641 0.059 RESID 17 (L): H 8.310 8.310 8.334 -0.024 RESID 18 (Q): N 114.300 114.300 115.255 -0.955 RESID 18 (Q): HA 4.240 4.240 4.115 0.125 RESID 18 (Q): C 176.700 176.700 178.239 -1.539 RESID 18 (Q): CA 57.000 57.000 57.470 -0.470 RESID 18 (Q): CB 28.800 28.800 28.302 0.498 RESID 18 (Q): H 7.460 7.460 7.803 -0.343 RESID 19 (A): N 120.800 120.800 121.548 -0.748 RESID 19 (A): HA 4.490 4.490 4.253 0.237 RESID 19 (A): C 176.000 176.000 177.556 -1.556 RESID 19 (A): CA 52.600 52.600 53.858 -1.258 RESID 19 (A): CB 22.100 22.100 18.919 3.181 RESID 19 (A): H 7.770 7.770 7.291 0.479 RESID 20 (I): N 113.500 113.500 112.626 0.874 RESID 20 (I): HA 5.200 5.200 4.610 0.590 RESID 20 (I): C 173.600 173.600 174.461 -0.861 RESID 20 (I): CA 59.200 59.200 58.984 0.216 RESID 20 (I): CB 41.800 41.800 39.520 2.280 RESID 20 (I): H 7.360 7.360 7.657 -0.297 RESID 21 (D): N 122.500 122.500 119.167 3.333 RESID 21 (D): HA 4.980 4.980 5.027 -0.047 RESID 21 (D): CA 52.100 52.100 52.091 0.009 RESID 21 (D): CB 41.200 41.200 41.416 -0.216 RESID 21 (D): H 8.530 8.530 8.474 0.056 RESID 22 (P): HA 4.450 4.450 4.606 -0.156 RESID 22 (P): C 177.500 177.500 175.781 1.719 RESID 22 (P): CA 65.200 65.200 63.403 1.797 RESID 22 (P): CB 31.900 31.900 30.726 1.174 RESID 23 (Q): N 115.900 115.900 120.384 -4.484 RESID 23 (Q): HA 4.420 4.420 4.553 -0.133 RESID 23 (Q): C 174.800 174.800 175.228 -0.428 RESID 23 (Q): CA 55.400 55.400 56.329 -0.929 RESID 23 (Q): CB 28.700 28.700 30.273 -1.573 RESID 23 (Q): H 7.950 7.950 8.452 -0.502 RESID 24 (S): N 107.900 107.900 110.887 -2.987 RESID 24 (S): HA 3.730 3.730 4.586 -0.856 RESID 24 (S): C 173.200 173.200 174.070 -0.870 RESID 24 (S): CA 60.300 60.300 57.456 2.845 RESID 24 (S): CB 60.300 60.300 64.369 -4.069 RESID 24 (S): H 8.270 8.270 8.089 0.181 RESID 25 (N): N 117.000 117.000 121.775 -4.775 RESID 25 (N): HA 4.530 4.530 4.760 -0.230 RESID 25 (N): C 175.600 175.600 174.619 0.981 RESID 25 (N): CA 52.800 52.800 53.815 -1.015 RESID 25 (N): CB 38.500 38.500 39.528 -1.028 RESID 25 (N): H 8.500 8.500 7.542 0.959 RESID 26 (I): N 122.400 122.400 118.146 4.254 RESID 26 (I): HA 3.820 3.820 4.168 -0.348 RESID 26 (I): C 176.400 176.400 176.783 -0.383 RESID 26 (I): CA 63.600 63.600 60.960 2.640 RESID 26 (I): CB 38.600 38.600 38.854 -0.254 RESID 26 (I): H 8.890 8.890 8.563 0.327 RESID 27 (R): N 127.600 127.600 118.362 9.238 RESID 27 (R): HA 4.530 4.530 3.851 0.679 RESID 27 (R): C 176.000 176.000 176.628 -0.628 RESID 27 (R): CA 56.500 56.500 58.985 -2.485 RESID 27 (R): CB 31.400 31.400 28.767 2.633 RESID 27 (R): H 9.070 9.070 8.410 0.660 RESID 28 (N): N 117.300 117.300 119.350 -2.050 RESID 28 (N): HA 4.930 4.930 4.936 -0.006 RESID 28 (N): C 174.300 174.300 175.311 -1.011 RESID 28 (N): CA 51.600 51.600 51.906 -0.305 RESID 28 (N): CB 39.000 39.000 38.357 0.643 RESID 28 (N): H 7.510 7.510 8.301 -0.791 RESID 29 (M): N 125.700 125.700 122.677 3.023 RESID 29 (M): HA 4.190 4.190 4.142 0.048 RESID 29 (M): C 177.300 177.300 176.982 0.318 RESID 29 (M): CA 57.600 57.600 58.989 -1.389 RESID 29 (M): CB 31.400 31.400 32.883 -1.483 RESID 29 (M): H 8.940 8.940 8.064 0.876 RESID 30 (V): N 118.600 118.600 114.682 3.918 RESID 30 (V): HA 3.520 3.520 3.779 -0.259 RESID 30 (V): C 178.800 178.800 177.208 1.592 RESID 30 (V): CA 66.900 66.900 64.796 2.103 RESID 30 (V): CB 31.500 31.500 31.252 0.249 RESID 30 (V): H 7.910 7.910 7.686 0.224 RESID 31 (A): N 120.600 120.600 122.497 -1.897 RESID 31 (A): HA 4.130 4.130 4.235 -0.105 RESID 31 (A): C 180.300 180.300 179.069 1.231 RESID 31 (A): CA 54.300 54.300 54.877 -0.577 RESID 31 (A): CB 18.900 18.900 18.590 0.310 RESID 31 (A): H 7.270 7.270 8.074 -0.804 RESID 32 (V): N 117.900 117.900 117.914 -0.014 RESID 32 (V): HA 3.380 3.380 3.900 -0.520 RESID 32 (V): C 177.700 177.700 176.713 0.987 RESID 32 (V): CA 67.700 67.700 64.210 3.490 RESID 32 (V): CB 30.900 30.900 32.246 -1.347 RESID 32 (V): H 7.640 7.640 7.509 0.131 RESID 33 (L): N 119.900 119.900 119.358 0.542 RESID 33 (L): HA 3.910 3.910 4.334 -0.424 RESID 33 (L): C 179.900 179.900 178.509 1.391 RESID 33 (L): CA 58.300 58.300 56.948 1.352 RESID 33 (L): CB 40.700 40.700 41.568 -0.868 RESID 33 (L): H 8.450 8.450 7.931 0.519 RESID 34 (E): N 121.200 121.200 120.077 1.123 RESID 34 (E): HA 4.060 4.060 4.043 0.017 RESID 34 (E): C 179.800 179.800 178.799 1.001 RESID 34 (E): CA 59.800 59.800 59.530 0.270 RESID 34 (E): CB 29.300 29.300 29.515 -0.215 RESID 34 (E): H 8.080 8.080 7.623 0.457 RESID 35 (V): N 122.400 122.400 118.370 4.030 RESID 35 (V): HA 3.600 3.600 3.885 -0.285 RESID 35 (V): C 177.900 177.900 177.414 0.486 RESID 35 (V): CA 67.100 67.100 65.127 1.973 RESID 35 (V): CB 30.900 30.900 31.939 -1.039 RESID 35 (V): H 8.060 8.060 7.323 0.737 RESID 36 (I): N 119.800 119.800 119.874 -0.074 RESID 36 (I): HA 3.560 3.560 3.859 -0.299 RESID 36 (I): C 177.500 177.500 178.196 -0.696 RESID 36 (I): CA 64.200 64.200 63.748 0.452 RESID 36 (I): CB 36.300 36.300 36.500 -0.200 RESID 36 (I): H 8.420 8.420 7.225 1.195 RESID 37 (S): N 114.700 114.700 113.685 1.015 RESID 37 (S): HA 4.290 4.290 4.336 -0.046 RESID 37 (S): C 177.300 177.300 175.840 1.460 RESID 37 (S): CA 61.900 61.900 60.707 1.193 RESID 37 (S): CB 63.100 63.100 62.752 0.348 RESID 37 (S): H 8.430 8.430 7.799 0.631 RESID 38 (S): N 117.200 117.200 117.902 -0.702 RESID 38 (S): HA 4.290 4.290 4.469 -0.179 RESID 38 (S): C 176.700 176.700 176.150 0.550 RESID 38 (S): CA 62.500 62.500 60.979 1.521 RESID 38 (S): CB 63.100 63.100 63.520 -0.420 RESID 38 (S): H 8.200 8.200 7.751 0.449 RESID 39 (L): N 121.600 121.600 121.749 -0.149 RESID 39 (L): HA 4.370 4.370 4.176 0.194 RESID 39 (L): C 178.700 178.700 178.069 0.631 RESID 39 (L): CA 57.100 57.100 57.851 -0.751 RESID 39 (L): CB 42.800 42.800 41.779 1.021 RESID 39 (L): H 8.150 8.150 8.496 -0.346 RESID 40 (E): N 118.600 118.600 114.575 4.025 RESID 40 (E): HA 3.900 3.900 4.283 -0.383 RESID 40 (E): C 178.100 178.100 177.354 0.746 RESID 40 (E): CA 58.700 58.700 58.000 0.700 RESID 40 (E): CB 30.300 30.300 29.466 0.834 RESID 40 (E): H 8.190 8.190 7.914 0.276 RESID 41 (K): N 116.300 116.300 115.432 0.868 RESID 41 (K): HA 4.230 4.230 4.415 -0.185 RESID 41 (K): C 175.800 175.800 176.577 -0.777 RESID 41 (K): CA 56.600 56.600 55.827 0.773 RESID 41 (K): CB 33.600 33.600 33.554 0.046 RESID 41 (K): H 7.440 7.440 7.735 -0.295 RESID 42 (Y): N 121.400 121.400 125.892 -4.492 RESID 42 (Y): HA 4.860 4.860 4.714 0.146 RESID 42 (Y): CA 55.400 55.400 55.945 -0.545 RESID 42 (Y): CB 39.600 39.600 39.177 0.423 RESID 42 (Y): H 7.730 7.730 8.160 -0.430 RESID 43 (P): HA 4.760 4.760 4.606 0.154 RESID 43 (P): C 175.800 175.800 175.890 -0.090 RESID 43 (P): CA 62.500 62.500 62.685 -0.185 RESID 43 (P): CB 30.300 30.300 30.389 -0.089 RESID 44 (I): N 124.000 124.000 124.617 -0.617 RESID 44 (I): HA 4.470 4.470 4.062 0.408 RESID 44 (I): C 174.300 174.300 176.576 -2.276 RESID 44 (I): CA 60.300 60.300 61.565 -1.265 RESID 44 (I): CB 40.700 40.700 37.883 2.817 RESID 44 (I): H 8.200 8.200 7.849 0.351 RESID 45 (T): N 112.200 112.200 116.209 -4.009 RESID 45 (T): HA 4.530 4.530 4.619 -0.089 RESID 45 (T): C 175.100 175.100 175.352 -0.252 RESID 45 (T): CA 59.800 59.800 60.389 -0.590 RESID 45 (T): CB 72.300 72.300 70.701 1.599 RESID 45 (T): H 7.330 7.330 7.954 -0.624 RESID 46 (K): N 121.500 121.500 124.973 -3.473 RESID 46 (K): HA 3.740 3.740 3.836 -0.096 RESID 46 (K): C 178.200 178.200 178.552 -0.352 RESID 46 (K): CA 60.000 60.000 59.530 0.470 RESID 46 (K): CB 32.500 32.500 31.688 0.812 RESID 46 (K): H 9.090 9.090 8.896 0.194 RESID 47 (E): N 118.400 118.400 118.400 0.000 RESID 47 (E): HA 4.020 4.020 4.054 -0.034 RESID 47 (E): C 179.000 179.000 177.527 1.473 RESID 47 (E): CA 60.800 60.800 58.506 2.294 RESID 47 (E): CB 28.700 28.700 29.372 -0.672 RESID 47 (E): H 9.010 9.010 8.737 0.273 RESID 48 (A): N 122.300 122.300 121.198 1.102 RESID 48 (A): HA 4.270 4.270 4.356 -0.086 RESID 48 (A): C 181.900 181.900 179.114 2.786 RESID 48 (A): CA 54.900 54.900 53.467 1.433 RESID 48 (A): CB 18.800 18.800 19.921 -1.121 RESID 48 (A): H 7.860 7.860 7.564 0.296 RESID 49 (L): N 122.200 122.200 122.099 0.101 RESID 49 (L): HA 3.580 3.580 4.111 -0.531 RESID 49 (L): C 179.800 179.800 178.045 1.755 RESID 49 (L): CA 58.700 58.700 57.653 1.047 RESID 49 (L): CB 41.300 41.300 41.523 -0.223 RESID 49 (L): H 8.260 8.260 8.346 -0.086 RESID 50 (E): N 120.400 120.400 117.979 2.421 RESID 50 (E): HA 4.040 4.040 3.987 0.053 RESID 50 (E): C 178.900 178.900 178.677 0.223 RESID 50 (E): CA 59.200 59.200 59.314 -0.114 RESID 50 (E): CB 29.200 29.200 29.140 0.060 RESID 50 (E): H 8.120 8.120 8.528 -0.408 RESID 51 (E): N 118.500 118.500 119.798 -1.298 RESID 51 (E): HA 4.050 4.050 4.169 -0.119 RESID 51 (E): C 178.800 178.800 178.175 0.625 RESID 51 (E): CA 59.200 59.200 58.491 0.709 RESID 51 (E): CB 30.300 30.300 29.440 0.860 RESID 51 (E): H 8.200 8.200 8.185 0.015 RESID 52 (T): N 104.700 104.700 110.146 -5.446 RESID 52 (T): HA 4.090 4.090 4.313 -0.223 RESID 52 (T): C 175.400 175.400 174.743 0.657 RESID 52 (T): CA 63.100 63.100 62.340 0.760 RESID 52 (T): CB 71.800 71.800 69.344 2.456 RESID 52 (T): H 7.840 7.840 8.009 -0.169 RESID 53 (R): N 114.400 114.400 117.211 -2.811 RESID 53 (R): HA 4.110 4.110 3.941 0.169 RESID 53 (R): C 177.200 177.200 176.653 0.547 RESID 53 (R): CA 57.300 57.300 56.657 0.643 RESID 53 (R): CB 27.500 27.500 26.769 0.731 RESID 53 (R): H 7.680 7.680 7.394 0.286 RESID 54 (L): N 117.200 117.200 120.222 -3.022 RESID 54 (L): HA 3.810 3.810 4.069 -0.259 RESID 54 (L): C 178.200 178.200 178.479 -0.279 RESID 54 (L): CA 58.700 58.700 58.326 0.374 RESID 54 (L): CB 43.400 43.400 41.417 1.983 RESID 54 (L): H 7.460 7.460 7.622 -0.162 RESID 55 (G): N 105.900 105.900 105.870 0.030 RESID 55 (G): C 175.500 175.500 175.859 -0.359 RESID 55 (G): CA 47.200 47.200 47.240 -0.040 RESID 55 (G): H 8.650 8.650 8.238 0.412 RESID 56 (K): N 123.300 123.300 121.915 1.385 RESID 56 (K): HA 4.110 4.110 4.106 0.004 RESID 56 (K): C 178.300 178.300 178.617 -0.317 RESID 56 (K): CA 59.200 59.200 58.922 0.278 RESID 56 (K): CB 32.500 32.500 32.446 0.054 RESID 56 (K): H 7.210 7.210 7.409 -0.199 RESID 57 (L): N 117.700 117.700 121.490 -3.790 RESID 57 (L): HA 4.180 4.180 4.136 0.043 RESID 57 (L): C 179.600 179.600 178.561 1.039 RESID 57 (L): CA 57.700 57.700 57.632 0.068 RESID 57 (L): CB 43.400 43.400 42.149 1.251 RESID 57 (L): H 7.900 7.900 8.076 -0.176 RESID 58 (I): N 116.600 116.600 118.704 -2.104 RESID 58 (I): HA 3.680 3.680 3.753 -0.073 RESID 58 (I): C 177.900 177.900 178.102 -0.202 RESID 58 (I): CA 63.100 63.100 63.871 -0.771 RESID 58 (I): CB 35.800 35.800 36.587 -0.787 RESID 58 (I): H 8.640 8.640 8.474 0.166 RESID 59 (N): N 119.600 119.600 118.995 0.605 RESID 59 (N): HA 4.370 4.370 4.495 -0.125 RESID 59 (N): C 176.700 176.700 176.813 -0.113 RESID 59 (N): CA 57.000 57.000 56.558 0.442 RESID 59 (N): CB 38.500 38.500 38.384 0.116 RESID 59 (N): H 8.120 8.120 8.270 -0.150 RESID 60 (D): N 119.600 119.600 120.192 -0.592 RESID 60 (D): HA 4.380 4.380 4.514 -0.134 RESID 60 (D): C 179.400 179.400 178.318 1.082 RESID 60 (D): CA 57.600 57.600 57.454 0.146 RESID 60 (D): CB 39.600 39.600 41.503 -1.903 RESID 60 (D): H 8.490 8.490 7.562 0.928 RESID 61 (V): N 118.700 118.700 121.371 -2.671 RESID 61 (V): HA 3.750 3.750 3.875 -0.125 RESID 61 (V): C 179.000 179.000 177.029 1.971 RESID 61 (V): CA 65.800 65.800 65.631 0.169 RESID 61 (V): CB 32.500 32.500 31.899 0.601 RESID 61 (V): H 7.930 7.930 8.410 -0.480 RESID 62 (R): N 120.900 120.900 116.769 4.131 RESID 62 (R): HA 3.650 3.650 4.089 -0.439 RESID 62 (R): C 177.100 177.100 177.029 0.071 RESID 62 (R): CA 59.200 59.200 58.481 0.719 RESID 62 (R): CB 29.800 29.800 29.987 -0.187 RESID 62 (R): H 8.620 8.620 7.676 0.944 RESID 63 (K): N 115.700 115.700 117.823 -2.123 RESID 63 (K): HA 3.930 3.930 4.276 -0.346 RESID 63 (K): C 177.600 177.600 177.786 -0.186 RESID 63 (K): CA 59.200 59.200 57.731 1.469 RESID 63 (K): CB 33.000 33.000 32.190 0.810 RESID 63 (K): H 7.940 7.940 7.520 0.420 RESID 64 (K): N 115.300 115.300 119.323 -4.023 RESID 64 (K): HA 4.430 4.430 4.288 0.142 RESID 64 (K): C 176.900 176.900 176.927 -0.027 RESID 64 (K): CA 55.400 55.400 57.597 -2.197 RESID 64 (K): CB 34.100 34.100 33.666 0.434 RESID 64 (K): H 7.130 7.130 7.683 -0.553 RESID 65 (T): N 113.500 113.500 112.548 0.952 RESID 65 (T): HA 4.520 4.520 4.564 -0.044 RESID 65 (T): C 173.200 173.200 173.287 -0.087 RESID 65 (T): CA 62.000 62.000 60.847 1.153 RESID 65 (T): CB 69.600 69.600 70.122 -0.522 RESID 65 (T): H 7.250 7.250 7.686 -0.436 RESID 66 (K): N 125.700 125.700 121.571 4.129 RESID 66 (K): HA 4.510 4.510 4.553 -0.043 RESID 66 (K): C 175.900 175.900 175.710 0.190 RESID 66 (K): CA 55.400 55.400 55.389 0.011 RESID 66 (K): CB 32.000 32.000 31.095 0.905 RESID 66 (K): H 8.500 8.500 8.434 0.066 RESID 67 (N): N 122.100 122.100 121.053 1.047 RESID 67 (N): HA 4.690 4.690 4.642 0.048 RESID 67 (N): C 174.400 174.400 176.244 -1.844 RESID 67 (N): CA 53.200 53.200 52.505 0.695 RESID 67 (N): CB 39.000 39.000 38.199 0.801 RESID 67 (N): H 8.570 8.570 8.373 0.197 RESID 68 (E): N 128.400 128.400 122.600 5.800 RESID 68 (E): HA 3.990 3.990 3.900 0.090 RESID 68 (E): C 178.500 178.500 176.869 1.631 RESID 68 (E): CA 59.300 59.300 59.116 0.184 RESID 68 (E): CB 29.800 29.800 29.034 0.766 RESID 68 (E): H 8.850 8.850 8.252 0.598 RESID 69 (E): N 120.300 120.300 119.034 1.266 RESID 69 (E): HA 4.030 4.030 4.289 -0.259 RESID 69 (E): C 179.000 179.000 177.875 1.125 RESID 69 (E): CA 59.200 59.200 57.093 2.107 RESID 69 (E): CB 29.200 29.200 30.121 -0.921 RESID 69 (E): H 8.190 8.190 8.028 0.162 RESID 70 (L): N 121.300 121.300 122.244 -0.944 RESID 70 (L): HA 3.870 3.870 4.105 -0.235 RESID 70 (L): C 178.500 178.500 178.751 -0.251 RESID 70 (L): CA 58.200 58.200 57.224 0.976 RESID 70 (L): CB 40.700 40.700 41.849 -1.149 RESID 70 (L): H 8.120 8.120 7.783 0.337 RESID 71 (A): N 121.000 121.000 119.956 1.044 RESID 71 (A): HA 3.740 3.740 3.929 -0.189 RESID 71 (A): C 180.100 180.100 178.655 1.445 RESID 71 (A): CA 56.500 56.500 55.303 1.197 RESID 71 (A): CB 17.700 17.700 18.619 -0.919 RESID 71 (A): H 8.330 8.330 8.781 -0.451 RESID 72 (K): N 118.200 118.200 115.614 2.586 RESID 72 (K): HA 3.960 3.960 4.414 -0.454 RESID 72 (K): C 179.800 179.800 178.611 1.189 RESID 72 (K): CA 59.800 59.800 57.710 2.090 RESID 72 (K): CB 32.500 32.500 32.520 -0.020 RESID 72 (K): H 8.150 8.150 7.616 0.534 RESID 73 (R): N 120.600 120.600 122.042 -1.442 RESID 73 (R): HA 3.990 3.990 4.124 -0.134 RESID 73 (R): C 180.100 180.100 177.804 2.296 RESID 73 (R): CA 59.300 59.300 58.965 0.335 RESID 73 (R): CB 32.000 32.000 30.262 1.738 RESID 73 (R): H 8.140 8.140 8.632 -0.492 RESID 74 (A): N 121.700 121.700 122.170 -0.470 RESID 74 (A): HA 3.780 3.780 4.077 -0.297 RESID 74 (A): C 178.100 178.100 179.735 -1.635 RESID 74 (A): CA 54.900 54.900 55.340 -0.440 RESID 74 (A): CB 17.200 17.200 18.238 -1.038 RESID 74 (A): H 8.970 8.970 8.042 0.928 RESID 75 (K): N 117.900 117.900 116.995 0.905 RESID 75 (K): HA 3.740 3.740 4.160 -0.420 RESID 75 (K): C 178.300 178.300 178.844 -0.544 RESID 75 (K): CA 60.300 60.300 58.087 2.213 RESID 75 (K): CB 32.500 32.500 32.315 0.185 RESID 75 (K): H 8.200 8.200 8.113 0.087 RESID 76 (K): N 118.800 118.800 121.187 -2.387 RESID 76 (K): HA 3.890 3.890 3.992 -0.102 RESID 76 (K): C 179.200 179.200 178.866 0.334 RESID 76 (K): CA 59.800 59.800 58.814 0.986 RESID 76 (K): CB 32.400 32.400 31.984 0.416 RESID 76 (K): H 7.630 7.630 7.402 0.228 RESID 77 (L): N 121.400 121.400 118.727 2.673 RESID 77 (L): HA 3.630 3.630 3.728 -0.098 RESID 77 (L): C 178.200 178.200 178.922 -0.722 RESID 77 (L): CA 57.600 57.600 57.404 0.196 RESID 77 (L): CB 41.800 41.800 42.038 -0.238 RESID 77 (L): H 7.430 7.430 7.865 -0.435 RESID 78 (L): N 117.600 117.600 120.021 -2.421 RESID 78 (L): HA 3.760 3.760 3.796 -0.036 RESID 78 (L): C 180.300 180.300 178.782 1.518 RESID 78 (L): CA 58.100 58.100 57.578 0.522 RESID 78 (L): CB 41.200 41.200 40.950 0.250 RESID 78 (L): H 7.960 7.960 8.099 -0.139 RESID 79 (R): N 119.800 119.800 118.013 1.787 RESID 79 (R): HA 4.110 4.110 3.900 0.210 RESID 79 (R): C 179.500 179.500 178.497 1.003 RESID 79 (R): CA 59.200 59.200 59.038 0.162 RESID 79 (R): CB 29.700 29.700 29.625 0.075 RESID 79 (R): H 8.110 8.110 8.083 0.027 RESID 80 (S): N 117.800 117.800 114.312 3.488 RESID 80 (S): HA 4.310 4.310 4.153 0.157 RESID 80 (S): C 177.000 177.000 174.870 2.130 RESID 80 (S): CA 61.500 61.500 60.513 0.987 RESID 80 (S): CB 62.500 62.500 63.004 -0.504 RESID 80 (S): H 7.870 7.870 7.493 0.377 RESID 81 (W): N 123.300 123.300 117.699 5.601 RESID 81 (W): HA 4.810 4.810 4.983 -0.173 RESID 81 (W): C 178.200 178.200 177.271 0.929 RESID 81 (W): CA 56.500 56.500 55.782 0.718 RESID 81 (W): CB 29.200 29.200 28.542 0.658 RESID 81 (W): H 8.010 8.010 6.975 1.035 RESID 82 (Q): N 120.400 120.400 123.560 -3.160 RESID 82 (Q): HA 4.080 4.080 3.955 0.125 RESID 82 (Q): C 177.600 177.600 176.998 0.602 RESID 82 (Q): CA 59.200 59.200 60.068 -0.868 RESID 82 (Q): CB 28.200 28.200 28.514 -0.314 RESID 82 (Q): H 8.080 8.080 8.490 -0.410 RESID 83 (K): N 115.600 115.600 117.710 -2.110 RESID 83 (K): HA 4.220 4.220 4.194 0.026 RESID 83 (K): C 177.400 177.400 177.120 0.280 RESID 83 (K): CA 57.600 57.600 58.309 -0.709 RESID 83 (K): CB 32.500 32.500 31.567 0.933 RESID 83 (K): H 7.770 7.770 8.408 -0.638 RESID 84 (L): N 117.900 117.900 117.336 0.564 RESID 84 (L): HA 4.280 4.280 4.596 -0.316 RESID 84 (L): C 177.500 177.500 177.909 -0.409 RESID 84 (L): CA 56.000 56.000 55.567 0.433 RESID 84 (L): CB 42.900 42.900 43.631 -0.731 RESID 84 (L): H 7.670 7.670 7.824 -0.154 RESID 85 (I): N 115.400 115.400 115.568 -0.168 RESID 85 (I): HA 4.130 4.130 4.488 -0.358 RESID 85 (I): C 175.100 175.100 176.568 -1.468 RESID 85 (I): CA 61.400 61.400 62.003 -0.603 RESID 85 (I): CB 39.600 39.600 39.140 0.460 RESID 85 (I): H 7.490 7.490 7.532 -0.042 N HA C CA CB H RESID 8 (S): 0.348 0.401 ----- -0.157 -0.231 0.063 RESID 9 (P): ----- 0.016 -0.921 0.227 0.374 ----- RESID 10 (Q): -0.210 -0.356 -0.703 0.781 -0.487 -0.026 RESID 11 (Q): 1.128 -0.056 1.484 0.423 0.129 0.003 RESID 12 (I): 8.154 -0.389 -0.304 1.589 -0.001 0.027 RESID 13 (R): -1.637 -0.159 -0.225 0.373 -1.781 0.308 RESID 14 (D): 0.916 -0.247 1.853 2.423 -0.410 0.148 RESID 15 (R): 2.630 -0.442 2.769 2.762 -0.788 0.215 RESID 16 (L): 1.706 -0.571 1.544 0.664 -1.736 0.148 RESID 17 (L): -3.441 -0.033 0.701 -0.204 0.059 -0.024 RESID 18 (Q): -0.955 0.125 -1.539 -0.470 0.498 -0.343 RESID 19 (A): -0.748 0.237 -1.556 -1.258 3.181 0.479 RESID 20 (I): 0.874 0.590 -0.861 0.216 2.280 -0.297 RESID 21 (D): 3.333 -0.047 ----- 0.009 -0.216 0.056 RESID 22 (P): ----- -0.156 1.719 1.797 1.174 ----- RESID 23 (Q): -4.484 -0.133 -0.428 -0.929 -1.573 -0.502 RESID 24 (S): -2.987 -0.856 -0.870 2.845 -4.069 0.181 RESID 25 (N): -4.775 -0.230 0.981 -1.015 -1.028 0.959 RESID 26 (I): 4.254 -0.348 -0.383 2.640 -0.254 0.327 RESID 27 (R): 9.238 0.679 -0.628 -2.485 2.633 0.660 RESID 28 (N): -2.050 -0.006 -1.011 -0.305 0.643 -0.791 RESID 29 (M): 3.023 0.048 0.318 -1.389 -1.483 0.876 RESID 30 (V): 3.918 -0.259 1.592 2.103 0.249 0.224 RESID 31 (A): -1.897 -0.105 1.231 -0.577 0.310 -0.804 RESID 32 (V): -0.014 -0.520 0.987 3.490 -1.347 0.131 RESID 33 (L): 0.542 -0.424 1.391 1.352 -0.868 0.519 RESID 34 (E): 1.123 0.017 1.001 0.270 -0.215 0.457 RESID 35 (V): 4.030 -0.285 0.486 1.973 -1.039 0.737 RESID 36 (I): -0.074 -0.299 -0.696 0.452 -0.200 1.195 RESID 37 (S): 1.015 -0.046 1.460 1.193 0.348 0.631 RESID 38 (S): -0.702 -0.179 0.550 1.521 -0.420 0.449 RESID 39 (L): -0.149 0.194 0.631 -0.751 1.021 -0.346 RESID 40 (E): 4.025 -0.383 0.746 0.700 0.834 0.276 RESID 41 (K): 0.868 -0.185 -0.777 0.773 0.046 -0.295 RESID 42 (Y): -4.492 0.146 ----- -0.545 0.423 -0.430 RESID 43 (P): ----- 0.154 -0.090 -0.185 -0.089 ----- RESID 44 (I): -0.617 0.408 -2.276 -1.265 2.817 0.351 RESID 45 (T): -4.009 -0.089 -0.252 -0.590 1.599 -0.624 RESID 46 (K): -3.473 -0.096 -0.352 0.470 0.812 0.194 RESID 47 (E): 0.000 -0.034 1.473 2.294 -0.672 0.273 RESID 48 (A): 1.102 -0.086 2.786 1.433 -1.121 0.296 RESID 49 (L): 0.101 -0.531 1.755 1.047 -0.223 -0.086 RESID 50 (E): 2.421 0.053 0.223 -0.114 0.060 -0.408 RESID 51 (E): -1.298 -0.119 0.625 0.709 0.860 0.015 RESID 52 (T): -5.446 -0.223 0.657 0.760 2.456 -0.169 RESID 53 (R): -2.811 0.169 0.547 0.643 0.731 0.286 RESID 54 (L): -3.022 -0.259 -0.279 0.374 1.983 -0.162 RESID 55 (G): 0.030 ----- -0.359 -0.040 ----- 0.412 RESID 56 (K): 1.385 0.004 -0.317 0.278 0.054 -0.199 RESID 57 (L): -3.790 0.043 1.039 0.068 1.251 -0.176 RESID 58 (I): -2.104 -0.073 -0.202 -0.771 -0.787 0.166 RESID 59 (N): 0.605 -0.125 -0.113 0.442 0.116 -0.150 RESID 60 (D): -0.592 -0.134 1.082 0.146 -1.903 0.928 RESID 61 (V): -2.671 -0.125 1.971 0.169 0.601 -0.480 RESID 62 (R): 4.131 -0.439 0.071 0.719 -0.187 0.944 RESID 63 (K): -2.123 -0.346 -0.186 1.469 0.810 0.420 RESID 64 (K): -4.023 0.142 -0.027 -2.197 0.434 -0.553 RESID 65 (T): 0.952 -0.044 -0.087 1.153 -0.522 -0.436 RESID 66 (K): 4.129 -0.043 0.190 0.011 0.905 0.066 RESID 67 (N): 1.047 0.048 -1.844 0.695 0.801 0.197 RESID 68 (E): 5.800 0.090 1.631 0.184 0.766 0.598 RESID 69 (E): 1.266 -0.259 1.125 2.107 -0.921 0.162 RESID 70 (L): -0.944 -0.235 -0.251 0.976 -1.149 0.337 RESID 71 (A): 1.044 -0.189 1.445 1.197 -0.919 -0.451 RESID 72 (K): 2.586 -0.454 1.189 2.090 -0.020 0.534 RESID 73 (R): -1.442 -0.134 2.296 0.335 1.738 -0.492 RESID 74 (A): -0.470 -0.297 -1.635 -0.440 -1.038 0.928 RESID 75 (K): 0.905 -0.420 -0.544 2.213 0.185 0.087 RESID 76 (K): -2.387 -0.102 0.334 0.986 0.416 0.228 RESID 77 (L): 2.673 -0.098 -0.722 0.196 -0.238 -0.435 RESID 78 (L): -2.421 -0.036 1.518 0.522 0.250 -0.139 RESID 79 (R): 1.787 0.210 1.003 0.162 0.075 0.027 RESID 80 (S): 3.488 0.157 2.130 0.987 -0.504 0.377 RESID 81 (W): 5.601 -0.173 0.929 0.718 0.658 1.035 RESID 82 (Q): -3.160 0.125 0.602 -0.868 -0.314 -0.410 RESID 83 (K): -2.110 0.026 0.280 -0.709 0.933 -0.638 RESID 84 (L): 0.564 -0.316 -0.409 0.433 -0.731 -0.154 RESID 85 (I): -0.168 -0.358 -1.468 -0.603 0.460 -0.042 DATA CS_STAT_INFO N RMS: 2.920 ppm Count: 76 Average Difference: -0.209 +/- 2.931 ppm DATA CS_STAT_INFO HA RMS: 0.275 ppm Count: 80 Average Difference: 0.102 +/- 0.257 ppm DATA CS_STAT_INFO C RMS: 1.156 ppm Count: 76 Average Difference: -0.360 +/- 1.106 ppm DATA CS_STAT_INFO CA RMS: 1.232 ppm Count: 79 Average Difference: -0.487 +/- 1.139 ppm DATA CS_STAT_INFO CB RMS: 1.158 ppm Count: 78 Average Difference: -0.071 +/- 1.163 ppm DATA CS_STAT_INFO HN RMS: 0.462 ppm Count: 76 Average Difference: -0.105 +/- 0.453 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 7 (A): N 123.700 123.700 122.496 1.204 RESID 7 (A): HA 4.420 4.420 4.409 0.011 RESID 7 (A): C 176.700 176.700 175.333 1.367 RESID 7 (A): CA 51.600 51.600 51.613 -0.013 RESID 7 (A): CB 19.900 19.900 20.721 -0.821 RESID 7 (A): H 8.040 8.040 7.892 0.148 RESID 8 (S): N 117.100 117.100 116.768 0.332 RESID 8 (S): HA 4.750 4.750 4.335 0.415 RESID 8 (S): CA 56.000 56.000 56.140 -0.140 RESID 8 (S): CB 63.300 63.300 63.452 -0.152 RESID 8 (S): H 8.430 8.430 8.354 0.076 RESID 9 (P): HA 3.940 3.940 3.897 0.043 RESID 9 (P): C 177.400 177.400 178.253 -0.853 RESID 9 (P): CA 65.800 65.800 65.482 0.318 RESID 9 (P): CB 32.000 32.000 31.627 0.373 RESID 10 (Q): N 116.000 116.000 116.431 -0.431 RESID 10 (Q): HA 3.660 3.660 3.996 -0.336 RESID 10 (Q): C 177.500 177.500 178.206 -0.706 RESID 10 (Q): CA 60.300 60.300 59.619 0.681 RESID 10 (Q): CB 27.500 27.500 28.015 -0.515 RESID 10 (Q): H 8.350 8.350 8.402 -0.052 RESID 11 (Q): N 119.200 119.200 118.475 0.725 RESID 11 (Q): HA 4.080 4.080 4.101 -0.021 RESID 11 (Q): C 179.600 179.600 178.288 1.312 RESID 11 (Q): CA 58.900 58.900 58.424 0.476 RESID 11 (Q): CB 28.600 28.600 28.413 0.187 RESID 11 (Q): H 7.680 7.680 7.639 0.041 RESID 12 (I): N 121.300 121.300 114.298 7.002 RESID 12 (I): HA 3.530 3.530 3.870 -0.340 RESID 12 (I): C 177.200 177.200 177.182 0.018 RESID 12 (I): CA 65.300 65.300 63.893 1.407 RESID 12 (I): CB 37.400 37.400 37.264 0.137 RESID 12 (I): H 8.190 8.190 8.188 0.002 RESID 13 (R): N 120.200 120.200 122.073 -1.873 RESID 13 (R): HA 3.740 3.740 3.937 -0.197 RESID 13 (R): C 177.700 177.700 178.043 -0.343 RESID 13 (R): CA 60.300 60.300 59.653 0.647 RESID 13 (R): CB 28.200 28.200 29.840 -1.640 RESID 13 (R): H 8.320 8.320 7.895 0.425 RESID 14 (D): N 119.200 119.200 118.551 0.649 RESID 14 (D): HA 4.330 4.330 4.520 -0.190 RESID 14 (D): C 178.800 178.800 177.118 1.682 RESID 14 (D): CA 58.000 58.000 55.885 2.115 RESID 14 (D): CB 39.600 39.600 40.136 -0.536 RESID 14 (D): H 8.280 8.280 8.245 0.035 RESID 15 (R): N 120.400 120.400 118.096 2.304 RESID 15 (R): HA 3.970 3.970 4.444 -0.474 RESID 15 (R): C 179.300 179.300 177.423 1.877 RESID 15 (R): CA 59.200 59.200 56.778 2.422 RESID 15 (R): CB 30.000 30.000 30.573 -0.573 RESID 15 (R): H 7.980 7.980 7.651 0.329 RESID 16 (L): N 120.500 120.500 121.212 -0.712 RESID 16 (L): HA 3.970 3.970 4.324 -0.354 RESID 16 (L): C 178.500 178.500 177.868 0.632 RESID 16 (L): CA 58.100 58.100 58.280 -0.180 RESID 16 (L): CB 41.200 41.200 42.196 -0.996 RESID 16 (L): H 8.210 8.210 8.367 -0.157 RESID 17 (L): N 116.100 116.100 118.966 -2.866 RESID 17 (L): HA 4.000 4.000 4.075 -0.075 RESID 17 (L): C 179.400 179.400 179.213 0.187 RESID 17 (L): CA 57.600 57.600 57.868 -0.268 RESID 17 (L): CB 41.700 41.700 41.393 0.307 RESID 17 (L): H 8.310 8.310 8.134 0.176 RESID 18 (Q): N 114.300 114.300 116.757 -2.457 RESID 18 (Q): HA 4.240 4.240 4.161 0.079 RESID 18 (Q): C 176.700 176.700 177.942 -1.242 RESID 18 (Q): CA 57.000 57.000 57.377 -0.377 RESID 18 (Q): CB 28.800 28.800 27.487 1.313 RESID 18 (Q): H 7.460 7.460 8.331 -0.871 RESID 19 (A): N 120.800 120.800 121.810 -1.010 RESID 19 (A): HA 4.490 4.490 4.285 0.205 RESID 19 (A): C 176.000 176.000 176.711 -0.711 RESID 19 (A): CA 52.600 52.600 53.456 -0.856 RESID 19 (A): CB 22.100 22.100 19.158 2.942 RESID 19 (A): H 7.770 7.770 7.864 -0.094 RESID 20 (I): N 113.500 113.500 112.214 1.286 RESID 20 (I): HA 5.200 5.200 4.633 0.567 RESID 20 (I): C 173.600 173.600 174.156 -0.556 RESID 20 (I): CA 59.200 59.200 58.606 0.594 RESID 20 (I): CB 41.800 41.800 39.693 2.107 RESID 20 (I): H 7.360 7.360 7.209 0.151 RESID 21 (D): N 122.500 122.500 120.014 2.486 RESID 21 (D): HA 4.980 4.980 4.952 0.028 RESID 21 (D): CA 52.100 52.100 52.440 -0.340 RESID 21 (D): CB 41.200 41.200 40.702 0.498 RESID 21 (D): H 8.530 8.530 8.489 0.041 RESID 22 (P): HA 4.450 4.450 4.295 0.155 RESID 22 (P): C 177.500 177.500 176.934 0.566 RESID 22 (P): CA 65.200 65.200 64.247 0.953 RESID 22 (P): CB 31.900 31.900 32.430 -0.530 RESID 23 (Q): N 115.900 115.900 118.455 -2.555 RESID 23 (Q): HA 4.420 4.420 4.234 0.186 RESID 23 (Q): C 174.800 174.800 176.131 -1.331 RESID 23 (Q): CA 55.400 55.400 58.064 -2.664 RESID 23 (Q): CB 28.700 28.700 29.612 -0.912 RESID 23 (Q): H 7.950 7.950 8.145 -0.195 RESID 24 (S): N 107.900 107.900 106.161 1.739 RESID 24 (S): HA 3.730 3.730 4.601 -0.871 RESID 24 (S): C 173.200 173.200 174.048 -0.848 RESID 24 (S): CA 60.300 60.300 57.539 2.760 RESID 24 (S): CB 60.300 60.300 64.285 -3.986 RESID 24 (S): H 8.270 8.270 8.002 0.268 RESID 25 (N): N 117.000 117.000 121.838 -4.838 RESID 25 (N): HA 4.530 4.530 4.788 -0.258 RESID 25 (N): C 175.600 175.600 175.046 0.554 RESID 25 (N): CA 52.800 52.800 54.026 -1.226 RESID 25 (N): CB 38.500 38.500 39.479 -0.979 RESID 25 (N): H 8.500 8.500 7.759 0.741 RESID 26 (I): N 122.400 122.400 116.772 5.628 RESID 26 (I): HA 3.820 3.820 4.250 -0.430 RESID 26 (I): C 176.400 176.400 176.397 0.003 RESID 26 (I): CA 63.600 63.600 60.572 3.027 RESID 26 (I): CB 38.600 38.600 40.176 -1.576 RESID 26 (I): H 8.890 8.890 8.388 0.502 RESID 27 (R): N 127.600 127.600 117.590 10.010 RESID 27 (R): HA 4.530 4.530 3.845 0.685 RESID 27 (R): C 176.000 176.000 176.293 -0.293 RESID 27 (R): CA 56.500 56.500 58.980 -2.480 RESID 27 (R): CB 31.400 31.400 29.241 2.159 RESID 27 (R): H 9.070 9.070 8.545 0.525 RESID 28 (N): N 117.300 117.300 118.508 -1.208 RESID 28 (N): HA 4.930 4.930 4.945 -0.015 RESID 28 (N): C 174.300 174.300 175.050 -0.750 RESID 28 (N): CA 51.600 51.600 51.908 -0.308 RESID 28 (N): CB 39.000 39.000 38.640 0.360 RESID 28 (N): H 7.510 7.510 8.363 -0.853 RESID 29 (M): N 125.700 125.700 124.986 0.714 RESID 29 (M): HA 4.190 4.190 4.207 -0.017 RESID 29 (M): C 177.300 177.300 177.089 0.211 RESID 29 (M): CA 57.600 57.600 58.768 -1.168 RESID 29 (M): CB 31.400 31.400 32.906 -1.506 RESID 29 (M): H 8.940 8.940 8.705 0.235 RESID 30 (V): N 118.600 118.600 118.126 0.474 RESID 30 (V): HA 3.520 3.520 3.671 -0.151 RESID 30 (V): C 178.800 178.800 176.981 1.819 RESID 30 (V): CA 66.900 66.900 65.146 1.754 RESID 30 (V): CB 31.500 31.500 31.689 -0.189 RESID 30 (V): H 7.910 7.910 7.860 0.050 RESID 31 (A): N 120.600 120.600 121.481 -0.881 RESID 31 (A): HA 4.130 4.130 4.161 -0.031 RESID 31 (A): C 180.300 180.300 179.208 1.092 RESID 31 (A): CA 54.300 54.300 54.725 -0.425 RESID 31 (A): CB 18.900 18.900 18.711 0.189 RESID 31 (A): H 7.270 7.270 7.709 -0.439 RESID 32 (V): N 117.900 117.900 117.994 -0.094 RESID 32 (V): HA 3.380 3.380 3.869 -0.489 RESID 32 (V): C 177.700 177.700 176.920 0.780 RESID 32 (V): CA 67.700 67.700 64.302 3.398 RESID 32 (V): CB 30.900 30.900 32.164 -1.264 RESID 32 (V): H 7.640 7.640 7.432 0.208 RESID 33 (L): N 119.900 119.900 120.560 -0.660 RESID 33 (L): HA 3.910 3.910 4.233 -0.323 RESID 33 (L): C 179.900 179.900 178.434 1.466 RESID 33 (L): CA 58.300 58.300 57.089 1.211 RESID 33 (L): CB 40.700 40.700 41.665 -0.965 RESID 33 (L): H 8.450 8.450 8.074 0.376 RESID 34 (E): N 121.200 121.200 121.016 0.184 RESID 34 (E): HA 4.060 4.060 4.065 -0.005 RESID 34 (E): C 179.800 179.800 179.035 0.765 RESID 34 (E): CA 59.800 59.800 59.747 0.053 RESID 34 (E): CB 29.300 29.300 29.754 -0.454 RESID 34 (E): H 8.080 8.080 7.886 0.194 RESID 35 (V): N 122.400 122.400 120.054 2.346 RESID 35 (V): HA 3.600 3.600 3.845 -0.245 RESID 35 (V): C 177.900 177.900 176.860 1.040 RESID 35 (V): CA 67.100 67.100 66.140 0.960 RESID 35 (V): CB 30.900 30.900 31.617 -0.717 RESID 35 (V): H 8.060 8.060 7.487 0.573 RESID 36 (I): N 119.800 119.800 120.656 -0.856 RESID 36 (I): HA 3.560 3.560 3.900 -0.340 RESID 36 (I): C 177.500 177.500 178.264 -0.764 RESID 36 (I): CA 64.200 64.200 63.850 0.350 RESID 36 (I): CB 36.300 36.300 36.487 -0.188 RESID 36 (I): H 8.420 8.420 7.482 0.938 RESID 37 (S): N 114.700 114.700 113.882 0.818 RESID 37 (S): HA 4.290 4.290 4.282 0.008 RESID 37 (S): C 177.300 177.300 175.039 2.261 RESID 37 (S): CA 61.900 61.900 60.430 1.470 RESID 37 (S): CB 63.100 63.100 62.283 0.817 RESID 37 (S): H 8.430 8.430 8.246 0.184 RESID 38 (S): N 117.200 117.200 116.447 0.753 RESID 38 (S): HA 4.290 4.290 4.597 -0.307 RESID 38 (S): C 176.700 176.700 175.718 0.982 RESID 38 (S): CA 62.500 62.500 60.568 1.932 RESID 38 (S): CB 63.100 63.100 64.348 -1.248 RESID 38 (S): H 8.200 8.200 7.749 0.451 RESID 39 (L): N 121.600 121.600 122.786 -1.186 RESID 39 (L): HA 4.370 4.370 4.187 0.183 RESID 39 (L): C 178.700 178.700 178.066 0.634 RESID 39 (L): CA 57.100 57.100 57.764 -0.664 RESID 39 (L): CB 42.800 42.800 41.981 0.819 RESID 39 (L): H 8.150 8.150 8.560 -0.410 RESID 40 (E): N 118.600 118.600 114.140 4.460 RESID 40 (E): HA 3.900 3.900 4.253 -0.353 RESID 40 (E): C 178.100 178.100 177.474 0.626 RESID 40 (E): CA 58.700 58.700 58.006 0.694 RESID 40 (E): CB 30.300 30.300 29.631 0.669 RESID 40 (E): H 8.190 8.190 8.159 0.031 RESID 41 (K): N 116.300 116.300 115.528 0.772 RESID 41 (K): HA 4.230 4.230 4.388 -0.158 RESID 41 (K): C 175.800 175.800 176.668 -0.868 RESID 41 (K): CA 56.600 56.600 55.914 0.686 RESID 41 (K): CB 33.600 33.600 33.517 0.083 RESID 41 (K): H 7.440 7.440 7.659 -0.219 RESID 42 (Y): N 121.400 121.400 125.712 -4.312 RESID 42 (Y): HA 4.860 4.860 4.706 0.154 RESID 42 (Y): CA 55.400 55.400 55.904 -0.503 RESID 42 (Y): CB 39.600 39.600 39.208 0.392 RESID 42 (Y): H 7.730 7.730 8.144 -0.414 RESID 43 (P): HA 4.760 4.760 4.590 0.170 RESID 43 (P): C 175.800 175.800 175.638 0.162 RESID 43 (P): CA 62.500 62.500 62.483 0.017 RESID 43 (P): CB 30.300 30.300 30.901 -0.601 RESID 44 (I): N 124.000 124.000 124.459 -0.459 RESID 44 (I): HA 4.470 4.470 4.175 0.295 RESID 44 (I): C 174.300 174.300 176.087 -1.787 RESID 44 (I): CA 60.300 60.300 61.309 -1.009 RESID 44 (I): CB 40.700 40.700 38.152 2.548 RESID 44 (I): H 8.200 8.200 7.940 0.260 RESID 45 (T): N 112.200 112.200 114.798 -2.598 RESID 45 (T): HA 4.530 4.530 4.791 -0.261 RESID 45 (T): C 175.100 175.100 174.947 0.153 RESID 45 (T): CA 59.800 59.800 60.007 -0.207 RESID 45 (T): CB 72.300 72.300 71.481 0.819 RESID 45 (T): H 7.330 7.330 7.706 -0.376 RESID 46 (K): N 121.500 121.500 123.825 -2.325 RESID 46 (K): HA 3.740 3.740 3.901 -0.161 RESID 46 (K): C 178.200 178.200 178.511 -0.311 RESID 46 (K): CA 60.000 60.000 59.084 0.916 RESID 46 (K): CB 32.500 32.500 31.971 0.529 RESID 46 (K): H 9.090 9.090 8.864 0.226 RESID 47 (E): N 118.400 118.400 119.089 -0.689 RESID 47 (E): HA 4.020 4.020 4.032 -0.012 RESID 47 (E): C 179.000 179.000 178.071 0.929 RESID 47 (E): CA 60.800 60.800 59.510 1.290 RESID 47 (E): CB 28.700 28.700 28.915 -0.215 RESID 47 (E): H 9.010 9.010 8.693 0.317 RESID 48 (A): N 122.300 122.300 119.777 2.523 RESID 48 (A): HA 4.270 4.270 4.230 0.040 RESID 48 (A): C 181.900 181.900 178.830 3.070 RESID 48 (A): CA 54.900 54.900 53.781 1.119 RESID 48 (A): CB 18.800 18.800 19.572 -0.772 RESID 48 (A): H 7.860 7.860 7.605 0.255 RESID 49 (L): N 122.200 122.200 121.889 0.311 RESID 49 (L): HA 3.580 3.580 4.070 -0.490 RESID 49 (L): C 179.800 179.800 178.456 1.344 RESID 49 (L): CA 58.700 58.700 57.744 0.956 RESID 49 (L): CB 41.300 41.300 41.604 -0.304 RESID 49 (L): H 8.260 8.260 8.396 -0.136 RESID 50 (E): N 120.400 120.400 117.436 2.964 RESID 50 (E): HA 4.040 4.040 4.034 0.006 RESID 50 (E): C 178.900 178.900 178.321 0.579 RESID 50 (E): CA 59.200 59.200 58.789 0.411 RESID 50 (E): CB 29.200 29.200 29.049 0.151 RESID 50 (E): H 8.120 8.120 8.400 -0.280 RESID 51 (E): N 118.500 118.500 120.007 -1.507 RESID 51 (E): HA 4.050 4.050 4.187 -0.137 RESID 51 (E): C 178.800 178.800 178.193 0.607 RESID 51 (E): CA 59.200 59.200 58.573 0.627 RESID 51 (E): CB 30.300 30.300 29.819 0.481 RESID 51 (E): H 8.200 8.200 8.103 0.097 RESID 52 (T): N 104.700 104.700 110.629 -5.929 RESID 52 (T): HA 4.090 4.090 4.307 -0.217 RESID 52 (T): C 175.400 175.400 175.325 0.075 RESID 52 (T): CA 63.100 63.100 63.381 -0.281 RESID 52 (T): CB 71.800 71.800 69.869 1.931 RESID 52 (T): H 7.840 7.840 7.996 -0.156 RESID 53 (R): N 114.400 114.400 117.858 -3.458 RESID 53 (R): HA 4.110 4.110 3.952 0.158 RESID 53 (R): C 177.200 177.200 175.697 1.503 RESID 53 (R): CA 57.300 57.300 56.853 0.447 RESID 53 (R): CB 27.500 27.500 26.842 0.658 RESID 53 (R): H 7.680 7.680 8.084 -0.404 RESID 54 (L): N 117.200 117.200 120.188 -2.988 RESID 54 (L): HA 3.810 3.810 4.069 -0.259 RESID 54 (L): C 178.200 178.200 177.963 0.237 RESID 54 (L): CA 58.700 58.700 57.737 0.963 RESID 54 (L): CB 43.400 43.400 41.544 1.856 RESID 54 (L): H 7.460 7.460 7.380 0.080 RESID 55 (G): N 105.900 105.900 105.745 0.155 RESID 55 (G): C 175.500 175.500 175.522 -0.022 RESID 55 (G): CA 47.200 47.200 47.587 -0.386 RESID 55 (G): H 8.650 8.650 8.474 0.176 RESID 56 (K): N 123.300 123.300 120.694 2.606 RESID 56 (K): HA 4.110 4.110 4.025 0.085 RESID 56 (K): C 178.300 178.300 178.046 0.254 RESID 56 (K): CA 59.200 59.200 58.175 1.025 RESID 56 (K): CB 32.500 32.500 31.506 0.994 RESID 56 (K): H 7.210 7.210 8.103 -0.893 RESID 57 (L): N 117.700 117.700 119.356 -1.656 RESID 57 (L): HA 4.180 4.180 4.237 -0.057 RESID 57 (L): C 179.600 179.600 178.225 1.375 RESID 57 (L): CA 57.700 57.700 56.922 0.778 RESID 57 (L): CB 43.400 43.400 42.416 0.984 RESID 57 (L): H 7.900 7.900 7.579 0.321 RESID 58 (I): N 116.600 116.600 120.155 -3.555 RESID 58 (I): HA 3.680 3.680 3.734 -0.054 RESID 58 (I): C 177.900 177.900 177.831 0.069 RESID 58 (I): CA 63.100 63.100 64.299 -1.199 RESID 58 (I): CB 35.800 35.800 36.787 -0.987 RESID 58 (I): H 8.640 8.640 7.859 0.781 RESID 59 (N): N 119.600 119.600 117.103 2.497 RESID 59 (N): HA 4.370 4.370 4.683 -0.313 RESID 59 (N): C 176.700 176.700 175.412 1.288 RESID 59 (N): CA 57.000 57.000 54.718 2.282 RESID 59 (N): CB 38.500 38.500 37.547 0.952 RESID 59 (N): H 8.120 8.120 8.642 -0.522 RESID 60 (D): N 119.600 119.600 120.421 -0.821 RESID 60 (D): HA 4.380 4.380 4.758 -0.378 RESID 60 (D): C 179.400 179.400 177.723 1.677 RESID 60 (D): CA 57.600 57.600 56.432 1.168 RESID 60 (D): CB 39.600 39.600 43.285 -3.685 RESID 60 (D): H 8.490 8.490 7.591 0.899 RESID 61 (V): N 118.700 118.700 123.066 -4.366 RESID 61 (V): HA 3.750 3.750 3.986 -0.236 RESID 61 (V): C 179.000 179.000 177.239 1.761 RESID 61 (V): CA 65.800 65.800 65.424 0.377 RESID 61 (V): CB 32.500 32.500 31.768 0.732 RESID 61 (V): H 7.930 7.930 8.380 -0.450 RESID 62 (R): N 120.900 120.900 117.073 3.827 RESID 62 (R): HA 3.650 3.650 4.218 -0.568 RESID 62 (R): C 177.100 177.100 177.054 0.046 RESID 62 (R): CA 59.200 59.200 58.535 0.665 RESID 62 (R): CB 29.800 29.800 30.051 -0.251 RESID 62 (R): H 8.620 8.620 8.026 0.594 RESID 63 (K): N 115.700 115.700 117.122 -1.422 RESID 63 (K): HA 3.930 3.930 4.278 -0.348 RESID 63 (K): C 177.600 177.600 177.790 -0.190 RESID 63 (K): CA 59.200 59.200 57.722 1.478 RESID 63 (K): CB 33.000 33.000 32.354 0.646 RESID 63 (K): H 7.940 7.940 7.542 0.398 RESID 64 (K): N 115.300 115.300 118.945 -3.645 RESID 64 (K): HA 4.430 4.430 4.340 0.090 RESID 64 (K): C 176.900 176.900 176.735 0.165 RESID 64 (K): CA 55.400 55.400 57.354 -1.954 RESID 64 (K): CB 34.100 34.100 34.212 -0.112 RESID 64 (K): H 7.130 7.130 7.811 -0.681 RESID 65 (T): N 113.500 113.500 114.010 -0.510 RESID 65 (T): HA 4.520 4.520 4.569 -0.049 RESID 65 (T): C 173.200 173.200 172.626 0.574 RESID 65 (T): CA 62.000 62.000 60.798 1.202 RESID 65 (T): CB 69.600 69.600 70.286 -0.686 RESID 65 (T): H 7.250 7.250 8.123 -0.873 RESID 66 (K): N 125.700 125.700 123.823 1.877 RESID 66 (K): HA 4.510 4.510 4.575 -0.065 RESID 66 (K): C 175.900 175.900 175.383 0.517 RESID 66 (K): CA 55.400 55.400 54.557 0.843 RESID 66 (K): CB 32.000 32.000 30.870 1.130 RESID 66 (K): H 8.500 8.500 8.445 0.055 RESID 67 (N): N 122.100 122.100 122.681 -0.581 RESID 67 (N): HA 4.690 4.690 4.512 0.178 RESID 67 (N): C 174.400 174.400 176.693 -2.293 RESID 67 (N): CA 53.200 53.200 53.728 -0.528 RESID 67 (N): CB 39.000 39.000 38.768 0.232 RESID 67 (N): H 8.570 8.570 8.291 0.279 RESID 68 (E): N 128.400 128.400 123.163 5.237 RESID 68 (E): HA 3.990 3.990 3.946 0.044 RESID 68 (E): C 178.500 178.500 177.114 1.386 RESID 68 (E): CA 59.300 59.300 59.091 0.209 RESID 68 (E): CB 29.800 29.800 29.198 0.602 RESID 68 (E): H 8.850 8.850 8.924 -0.074 RESID 69 (E): N 120.300 120.300 119.339 0.961 RESID 69 (E): HA 4.030 4.030 4.284 -0.254 RESID 69 (E): C 179.000 179.000 178.088 0.912 RESID 69 (E): CA 59.200 59.200 57.210 1.990 RESID 69 (E): CB 29.200 29.200 30.119 -0.919 RESID 69 (E): H 8.190 8.190 8.187 0.003 RESID 70 (L): N 121.300 121.300 122.043 -0.743 RESID 70 (L): HA 3.870 3.870 4.070 -0.200 RESID 70 (L): C 178.500 178.500 178.770 -0.270 RESID 70 (L): CA 58.200 58.200 57.299 0.901 RESID 70 (L): CB 40.700 40.700 41.822 -1.121 RESID 70 (L): H 8.120 8.120 7.631 0.489 RESID 71 (A): N 121.000 121.000 119.940 1.060 RESID 71 (A): HA 3.740 3.740 3.919 -0.179 RESID 71 (A): C 180.100 180.100 178.114 1.986 RESID 71 (A): CA 56.500 56.500 55.376 1.124 RESID 71 (A): CB 17.700 17.700 18.661 -0.961 RESID 71 (A): H 8.330 8.330 8.642 -0.312 RESID 72 (K): N 118.200 118.200 115.215 2.985 RESID 72 (K): HA 3.960 3.960 4.357 -0.397 RESID 72 (K): C 179.800 179.800 178.515 1.285 RESID 72 (K): CA 59.800 59.800 57.700 2.100 RESID 72 (K): CB 32.500 32.500 32.322 0.178 RESID 72 (K): H 8.150 8.150 7.562 0.588 RESID 73 (R): N 120.600 120.600 121.120 -0.520 RESID 73 (R): HA 3.990 3.990 4.093 -0.103 RESID 73 (R): C 180.100 180.100 178.096 2.004 RESID 73 (R): CA 59.300 59.300 59.156 0.145 RESID 73 (R): CB 32.000 32.000 30.423 1.577 RESID 73 (R): H 8.140 8.140 8.461 -0.321 RESID 74 (A): N 121.700 121.700 121.525 0.175 RESID 74 (A): HA 3.780 3.780 4.111 -0.331 RESID 74 (A): C 178.100 178.100 178.965 -0.865 RESID 74 (A): CA 54.900 54.900 55.385 -0.485 RESID 74 (A): CB 17.200 17.200 18.384 -1.184 RESID 74 (A): H 8.970 8.970 8.134 0.836 RESID 75 (K): N 117.900 117.900 117.192 0.708 RESID 75 (K): HA 3.740 3.740 4.104 -0.364 RESID 75 (K): C 178.300 178.300 177.731 0.569 RESID 75 (K): CA 60.300 60.300 58.310 1.990 RESID 75 (K): CB 32.500 32.500 32.353 0.147 RESID 75 (K): H 8.200 8.200 7.666 0.534 RESID 76 (K): N 118.800 118.800 121.004 -2.204 RESID 76 (K): HA 3.890 3.890 4.122 -0.232 RESID 76 (K): C 179.200 179.200 179.198 0.002 RESID 76 (K): CA 59.800 59.800 58.510 1.290 RESID 76 (K): CB 32.400 32.400 32.325 0.075 RESID 76 (K): H 7.630 7.630 7.397 0.233 RESID 77 (L): N 121.400 121.400 121.768 -0.368 RESID 77 (L): HA 3.630 3.630 3.756 -0.126 RESID 77 (L): C 178.200 178.200 179.208 -1.008 RESID 77 (L): CA 57.600 57.600 57.627 -0.027 RESID 77 (L): CB 41.800 41.800 41.928 -0.128 RESID 77 (L): H 7.430 7.430 8.537 -1.107 RESID 78 (L): N 117.600 117.600 119.390 -1.790 RESID 78 (L): HA 3.760 3.760 3.768 -0.008 RESID 78 (L): C 180.300 180.300 178.320 1.980 RESID 78 (L): CA 58.100 58.100 57.702 0.398 RESID 78 (L): CB 41.200 41.200 40.873 0.327 RESID 78 (L): H 7.960 7.960 8.547 -0.587 RESID 79 (R): N 119.800 119.800 117.565 2.235 RESID 79 (R): HA 4.110 4.110 3.934 0.176 RESID 79 (R): C 179.500 179.500 178.381 1.119 RESID 79 (R): CA 59.200 59.200 58.407 0.793 RESID 79 (R): CB 29.700 29.700 29.585 0.115 RESID 79 (R): H 8.110 8.110 7.522 0.588 RESID 80 (S): N 117.800 117.800 115.347 2.453 RESID 80 (S): HA 4.310 4.310 4.102 0.208 RESID 80 (S): C 177.000 177.000 174.866 2.134 RESID 80 (S): CA 61.500 61.500 60.476 1.024 RESID 80 (S): CB 62.500 62.500 62.887 -0.387 RESID 80 (S): H 7.870 7.870 7.442 0.428 RESID 81 (W): N 123.300 123.300 116.685 6.615 RESID 81 (W): HA 4.810 4.810 5.020 -0.210 RESID 81 (W): C 178.200 178.200 177.461 0.739 RESID 81 (W): CA 56.500 56.500 56.521 -0.021 RESID 81 (W): CB 29.200 29.200 28.474 0.726 RESID 81 (W): H 8.010 8.010 7.165 0.845 RESID 82 (Q): N 120.400 120.400 121.578 -1.178 RESID 82 (Q): HA 4.080 4.080 4.062 0.018 RESID 82 (Q): C 177.600 177.600 176.551 1.049 RESID 82 (Q): CA 59.200 59.200 59.100 0.100 RESID 82 (Q): CB 28.200 28.200 28.185 0.015 RESID 82 (Q): H 8.080 8.080 8.051 0.029 RESID 83 (K): N 115.600 115.600 115.520 0.080 RESID 83 (K): HA 4.220 4.220 4.255 -0.035 RESID 83 (K): C 177.400 177.400 176.749 0.651 RESID 83 (K): CA 57.600 57.600 57.229 0.371 RESID 83 (K): CB 32.500 32.500 31.671 0.829 RESID 83 (K): H 7.770 7.770 8.317 -0.547 RESID 84 (L): N 117.900 117.900 117.625 0.275 RESID 84 (L): HA 4.280 4.280 4.541 -0.261 RESID 84 (L): C 177.500 177.500 177.114 0.386 RESID 84 (L): CA 56.000 56.000 55.177 0.823 RESID 84 (L): CB 42.900 42.900 44.104 -1.204 RESID 84 (L): H 7.670 7.670 7.960 -0.290 RESID 85 (I): N 115.400 115.400 114.570 0.830 RESID 85 (I): HA 4.130 4.130 4.383 -0.253 RESID 85 (I): C 175.100 175.100 174.422 0.678 RESID 85 (I): CA 61.400 61.400 59.438 1.962 RESID 85 (I): CB 39.600 39.600 40.472 -0.873 RESID 85 (I): H 7.490 7.490 7.814 -0.324 N HA C CA CB H RESID 8 (S): 0.332 0.415 ----- -0.140 -0.152 0.076 RESID 9 (P): ----- 0.043 -0.853 0.318 0.373 ----- RESID 10 (Q): -0.431 -0.336 -0.706 0.681 -0.515 -0.052 RESID 11 (Q): 0.725 -0.021 1.312 0.476 0.187 0.041 RESID 12 (I): 7.002 -0.340 0.018 1.407 0.137 0.002 RESID 13 (R): -1.873 -0.197 -0.343 0.647 -1.640 0.425 RESID 14 (D): 0.649 -0.190 1.682 2.115 -0.536 0.035 RESID 15 (R): 2.304 -0.474 1.877 2.422 -0.573 0.329 RESID 16 (L): -0.712 -0.354 0.632 -0.180 -0.996 -0.157 RESID 17 (L): -2.866 -0.075 0.187 -0.268 0.307 0.176 RESID 18 (Q): -2.457 0.079 -1.242 -0.377 1.313 -0.871 RESID 19 (A): -1.010 0.205 -0.711 -0.856 2.942 -0.094 RESID 20 (I): 1.286 0.567 -0.556 0.594 2.107 0.151 RESID 21 (D): 2.486 0.028 ----- -0.340 0.498 0.041 RESID 22 (P): ----- 0.155 0.566 0.953 -0.530 ----- RESID 23 (Q): -2.555 0.186 -1.331 -2.664 -0.912 -0.195 RESID 24 (S): 1.739 -0.871 -0.848 2.760 -3.986 0.268 RESID 25 (N): -4.838 -0.258 0.554 -1.226 -0.979 0.741 RESID 26 (I): 5.628 -0.430 0.003 3.027 -1.576 0.502 RESID 27 (R): 10.010 0.685 -0.293 -2.480 2.159 0.525 RESID 28 (N): -1.208 -0.015 -0.750 -0.308 0.360 -0.853 RESID 29 (M): 0.714 -0.017 0.211 -1.168 -1.506 0.235 RESID 30 (V): 0.474 -0.151 1.819 1.754 -0.189 0.050 RESID 31 (A): -0.881 -0.031 1.092 -0.425 0.189 -0.439 RESID 32 (V): -0.094 -0.489 0.780 3.398 -1.264 0.208 RESID 33 (L): -0.660 -0.323 1.466 1.211 -0.965 0.376 RESID 34 (E): 0.184 -0.005 0.765 0.053 -0.454 0.194 RESID 35 (V): 2.346 -0.245 1.040 0.960 -0.717 0.573 RESID 36 (I): -0.856 -0.340 -0.764 0.350 -0.188 0.938 RESID 37 (S): 0.818 0.008 2.261 1.470 0.817 0.184 RESID 38 (S): 0.753 -0.307 0.982 1.932 -1.248 0.451 RESID 39 (L): -1.186 0.183 0.634 -0.664 0.819 -0.410 RESID 40 (E): 4.460 -0.353 0.626 0.694 0.669 0.031 RESID 41 (K): 0.772 -0.158 -0.868 0.686 0.083 -0.219 RESID 42 (Y): -4.312 0.154 ----- -0.503 0.392 -0.414 RESID 43 (P): ----- 0.170 0.162 0.017 -0.601 ----- RESID 44 (I): -0.459 0.295 -1.787 -1.009 2.548 0.260 RESID 45 (T): -2.598 -0.261 0.153 -0.207 0.819 -0.376 RESID 46 (K): -2.325 -0.161 -0.311 0.916 0.529 0.226 RESID 47 (E): -0.689 -0.012 0.929 1.290 -0.215 0.317 RESID 48 (A): 2.523 0.040 3.070 1.119 -0.772 0.255 RESID 49 (L): 0.311 -0.490 1.344 0.956 -0.304 -0.136 RESID 50 (E): 2.964 0.006 0.579 0.411 0.151 -0.280 RESID 51 (E): -1.507 -0.137 0.607 0.627 0.481 0.097 RESID 52 (T): -5.929 -0.217 0.075 -0.281 1.931 -0.156 RESID 53 (R): -3.458 0.158 1.503 0.447 0.658 -0.404 RESID 54 (L): -2.988 -0.259 0.237 0.963 1.856 0.080 RESID 55 (G): 0.155 ----- -0.022 -0.386 ----- 0.176 RESID 56 (K): 2.606 0.085 0.254 1.025 0.994 -0.893 RESID 57 (L): -1.656 -0.057 1.375 0.778 0.984 0.321 RESID 58 (I): -3.555 -0.054 0.069 -1.199 -0.987 0.781 RESID 59 (N): 2.497 -0.313 1.288 2.282 0.952 -0.522 RESID 60 (D): -0.821 -0.378 1.677 1.168 -3.685 0.899 RESID 61 (V): -4.366 -0.236 1.761 0.377 0.732 -0.450 RESID 62 (R): 3.827 -0.568 0.046 0.665 -0.251 0.594 RESID 63 (K): -1.422 -0.348 -0.190 1.478 0.646 0.398 RESID 64 (K): -3.645 0.090 0.165 -1.954 -0.112 -0.681 RESID 65 (T): -0.510 -0.049 0.574 1.202 -0.686 -0.873 RESID 66 (K): 1.877 -0.065 0.517 0.843 1.130 0.055 RESID 67 (N): -0.581 0.178 -2.293 -0.528 0.232 0.279 RESID 68 (E): 5.237 0.044 1.386 0.209 0.602 -0.074 RESID 69 (E): 0.961 -0.254 0.912 1.990 -0.919 0.003 RESID 70 (L): -0.743 -0.200 -0.270 0.901 -1.121 0.489 RESID 71 (A): 1.060 -0.179 1.986 1.124 -0.961 -0.312 RESID 72 (K): 2.985 -0.397 1.285 2.100 0.178 0.588 RESID 73 (R): -0.520 -0.103 2.004 0.145 1.577 -0.321 RESID 74 (A): 0.175 -0.331 -0.865 -0.485 -1.184 0.836 RESID 75 (K): 0.708 -0.364 0.569 1.990 0.147 0.534 RESID 76 (K): -2.204 -0.232 0.002 1.290 0.075 0.233 RESID 77 (L): -0.368 -0.126 -1.008 -0.027 -0.128 -1.107 RESID 78 (L): -1.790 -0.008 1.980 0.398 0.327 -0.587 RESID 79 (R): 2.235 0.176 1.119 0.793 0.115 0.588 RESID 80 (S): 2.453 0.208 2.134 1.024 -0.387 0.428 RESID 81 (W): 6.615 -0.210 0.739 -0.021 0.726 0.845 RESID 82 (Q): -1.178 0.018 1.049 0.100 0.015 0.029 RESID 83 (K): 0.080 -0.035 0.651 0.371 0.829 -0.547 RESID 84 (L): 0.275 -0.261 0.386 0.823 -1.204 -0.290 RESID 85 (I): 0.830 -0.253 0.678 1.962 -0.873 -0.324 DATA CS_STAT_INFO N RMS: 2.748 ppm Count: 76 Average Difference: -0.197 +/- 2.759 ppm DATA CS_STAT_INFO HA RMS: 0.274 ppm Count: 80 Average Difference: 0.098 +/- 0.258 ppm DATA CS_STAT_INFO C RMS: 1.123 ppm Count: 76 Average Difference: -0.489 +/- 1.018 ppm DATA CS_STAT_INFO CA RMS: 1.248 ppm Count: 79 Average Difference: -0.531 +/- 1.136 ppm DATA CS_STAT_INFO CB RMS: 1.147 ppm Count: 78 Average Difference: 0.020 +/- 1.155 ppm DATA CS_STAT_INFO HN RMS: 0.457 ppm Count: 76 Average Difference: -0.052 +/- 0.457 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 7 (A): N 123.700 123.700 122.628 1.072 RESID 7 (A): HA 4.420 4.420 4.400 0.020 RESID 7 (A): C 176.700 176.700 175.055 1.645 RESID 7 (A): CA 51.600 51.600 51.839 -0.239 RESID 7 (A): CB 19.900 19.900 20.629 -0.729 RESID 7 (A): H 8.040 8.040 7.973 0.067 RESID 8 (S): N 117.100 117.100 117.150 -0.050 RESID 8 (S): HA 4.750 4.750 4.189 0.561 RESID 8 (S): CA 56.000 56.000 55.899 0.101 RESID 8 (S): CB 63.300 63.300 63.830 -0.529 RESID 8 (S): H 8.430 8.430 8.355 0.075 RESID 9 (P): HA 3.940 3.940 3.879 0.061 RESID 9 (P): C 177.400 177.400 178.355 -0.955 RESID 9 (P): CA 65.800 65.800 65.594 0.206 RESID 9 (P): CB 32.000 32.000 31.634 0.366 RESID 10 (Q): N 116.000 116.000 116.495 -0.495 RESID 10 (Q): HA 3.660 3.660 3.901 -0.241 RESID 10 (Q): C 177.500 177.500 178.256 -0.756 RESID 10 (Q): CA 60.300 60.300 59.688 0.612 RESID 10 (Q): CB 27.500 27.500 27.895 -0.395 RESID 10 (Q): H 8.350 8.350 8.503 -0.153 RESID 11 (Q): N 119.200 119.200 117.664 1.536 RESID 11 (Q): HA 4.080 4.080 4.099 -0.019 RESID 11 (Q): C 179.600 179.600 178.075 1.525 RESID 11 (Q): CA 58.900 58.900 58.499 0.401 RESID 11 (Q): CB 28.600 28.600 28.554 0.046 RESID 11 (Q): H 7.680 7.680 7.656 0.024 RESID 12 (I): N 121.300 121.300 112.883 8.417 RESID 12 (I): HA 3.530 3.530 3.969 -0.439 RESID 12 (I): C 177.200 177.200 177.490 -0.290 RESID 12 (I): CA 65.300 65.300 63.223 2.077 RESID 12 (I): CB 37.400 37.400 37.009 0.391 RESID 12 (I): H 8.190 8.190 7.893 0.297 RESID 13 (R): N 120.200 120.200 122.234 -2.034 RESID 13 (R): HA 3.740 3.740 3.928 -0.188 RESID 13 (R): C 177.700 177.700 177.960 -0.260 RESID 13 (R): CA 60.300 60.300 59.941 0.359 RESID 13 (R): CB 28.200 28.200 30.010 -1.810 RESID 13 (R): H 8.320 8.320 8.297 0.023 RESID 14 (D): N 119.200 119.200 117.563 1.637 RESID 14 (D): HA 4.330 4.330 4.578 -0.248 RESID 14 (D): C 178.800 178.800 176.654 2.146 RESID 14 (D): CA 58.000 58.000 55.687 2.313 RESID 14 (D): CB 39.600 39.600 40.082 -0.482 RESID 14 (D): H 8.280 8.280 7.951 0.329 RESID 15 (R): N 120.400 120.400 118.448 1.952 RESID 15 (R): HA 3.970 3.970 4.449 -0.479 RESID 15 (R): C 179.300 179.300 177.749 1.551 RESID 15 (R): CA 59.200 59.200 56.908 2.292 RESID 15 (R): CB 30.000 30.000 32.049 -2.049 RESID 15 (R): H 7.980 7.980 7.552 0.428 RESID 16 (L): N 120.500 120.500 120.734 -0.234 RESID 16 (L): HA 3.970 3.970 4.248 -0.278 RESID 16 (L): C 178.500 178.500 178.160 0.340 RESID 16 (L): CA 58.100 58.100 58.491 -0.391 RESID 16 (L): CB 41.200 41.200 41.972 -0.772 RESID 16 (L): H 8.210 8.210 8.461 -0.251 RESID 17 (L): N 116.100 116.100 118.377 -2.277 RESID 17 (L): HA 4.000 4.000 4.146 -0.146 RESID 17 (L): C 179.400 179.400 178.606 0.794 RESID 17 (L): CA 57.600 57.600 57.234 0.366 RESID 17 (L): CB 41.700 41.700 41.577 0.123 RESID 17 (L): H 8.310 8.310 7.998 0.312 RESID 18 (Q): N 114.300 114.300 116.411 -2.111 RESID 18 (Q): HA 4.240 4.240 4.208 0.032 RESID 18 (Q): C 176.700 176.700 177.570 -0.870 RESID 18 (Q): CA 57.000 57.000 57.208 -0.208 RESID 18 (Q): CB 28.800 28.800 28.199 0.601 RESID 18 (Q): H 7.460 7.460 7.914 -0.454 RESID 19 (A): N 120.800 120.800 120.877 -0.077 RESID 19 (A): HA 4.490 4.490 4.190 0.300 RESID 19 (A): C 176.000 176.000 177.266 -1.266 RESID 19 (A): CA 52.600 52.600 53.681 -1.081 RESID 19 (A): CB 22.100 22.100 19.501 2.599 RESID 19 (A): H 7.770 7.770 7.858 -0.088 RESID 20 (I): N 113.500 113.500 112.356 1.144 RESID 20 (I): HA 5.200 5.200 4.571 0.629 RESID 20 (I): C 173.600 173.600 174.081 -0.481 RESID 20 (I): CA 59.200 59.200 59.415 -0.215 RESID 20 (I): CB 41.800 41.800 39.904 1.896 RESID 20 (I): H 7.360 7.360 7.299 0.061 RESID 21 (D): N 122.500 122.500 118.615 3.885 RESID 21 (D): HA 4.980 4.980 5.062 -0.082 RESID 21 (D): CA 52.100 52.100 51.605 0.495 RESID 21 (D): CB 41.200 41.200 41.738 -0.538 RESID 21 (D): H 8.530 8.530 8.249 0.281 RESID 22 (P): HA 4.450 4.450 4.373 0.077 RESID 22 (P): C 177.500 177.500 176.846 0.654 RESID 22 (P): CA 65.200 65.200 64.166 1.034 RESID 22 (P): CB 31.900 31.900 32.207 -0.307 RESID 23 (Q): N 115.900 115.900 118.837 -2.937 RESID 23 (Q): HA 4.420 4.420 4.207 0.213 RESID 23 (Q): C 174.800 174.800 175.535 -0.735 RESID 23 (Q): CA 55.400 55.400 57.967 -2.567 RESID 23 (Q): CB 28.700 28.700 29.637 -0.937 RESID 23 (Q): H 7.950 7.950 7.986 -0.036 RESID 24 (S): N 107.900 107.900 106.914 0.986 RESID 24 (S): HA 3.730 3.730 4.605 -0.875 RESID 24 (S): C 173.200 173.200 174.500 -1.300 RESID 24 (S): CA 60.300 60.300 57.324 2.976 RESID 24 (S): CB 60.300 60.300 64.494 -4.194 RESID 24 (S): H 8.270 8.270 8.021 0.249 RESID 25 (N): N 117.000 117.000 122.247 -5.247 RESID 25 (N): HA 4.530 4.530 4.676 -0.146 RESID 25 (N): C 175.600 175.600 174.926 0.674 RESID 25 (N): CA 52.800 52.800 54.747 -1.947 RESID 25 (N): CB 38.500 38.500 39.475 -0.975 RESID 25 (N): H 8.500 8.500 7.560 0.940 RESID 26 (I): N 122.400 122.400 117.142 5.258 RESID 26 (I): HA 3.820 3.820 4.202 -0.382 RESID 26 (I): C 176.400 176.400 176.686 -0.286 RESID 26 (I): CA 63.600 63.600 61.186 2.414 RESID 26 (I): CB 38.600 38.600 39.498 -0.898 RESID 26 (I): H 8.890 8.890 8.521 0.369 RESID 27 (R): N 127.600 127.600 117.282 10.318 RESID 27 (R): HA 4.530 4.530 3.899 0.631 RESID 27 (R): C 176.000 176.000 176.144 -0.144 RESID 27 (R): CA 56.500 56.500 58.879 -2.379 RESID 27 (R): CB 31.400 31.400 28.865 2.535 RESID 27 (R): H 9.070 9.070 8.487 0.583 RESID 28 (N): N 117.300 117.300 118.878 -1.578 RESID 28 (N): HA 4.930 4.930 4.931 -0.001 RESID 28 (N): C 174.300 174.300 175.166 -0.866 RESID 28 (N): CA 51.600 51.600 51.823 -0.223 RESID 28 (N): CB 39.000 39.000 38.672 0.328 RESID 28 (N): H 7.510 7.510 8.406 -0.896 RESID 29 (M): N 125.700 125.700 123.740 1.960 RESID 29 (M): HA 4.190 4.190 4.141 0.049 RESID 29 (M): C 177.300 177.300 177.526 -0.226 RESID 29 (M): CA 57.600 57.600 58.875 -1.275 RESID 29 (M): CB 31.400 31.400 32.798 -1.398 RESID 29 (M): H 8.940 8.940 8.795 0.145 RESID 30 (V): N 118.600 118.600 118.318 0.282 RESID 30 (V): HA 3.520 3.520 3.672 -0.152 RESID 30 (V): C 178.800 178.800 176.718 2.082 RESID 30 (V): CA 66.900 66.900 65.230 1.671 RESID 30 (V): CB 31.500 31.500 31.572 -0.072 RESID 30 (V): H 7.910 7.910 8.026 -0.116 RESID 31 (A): N 120.600 120.600 120.782 -0.182 RESID 31 (A): HA 4.130 4.130 4.378 -0.248 RESID 31 (A): C 180.300 180.300 179.471 0.829 RESID 31 (A): CA 54.300 54.300 54.631 -0.331 RESID 31 (A): CB 18.900 18.900 18.512 0.388 RESID 31 (A): H 7.270 7.270 7.798 -0.528 RESID 32 (V): N 117.900 117.900 116.529 1.371 RESID 32 (V): HA 3.380 3.380 3.931 -0.551 RESID 32 (V): C 177.700 177.700 176.268 1.432 RESID 32 (V): CA 67.700 67.700 63.861 3.839 RESID 32 (V): CB 30.900 30.900 32.028 -1.128 RESID 32 (V): H 7.640 7.640 7.297 0.343 RESID 33 (L): N 119.900 119.900 120.090 -0.190 RESID 33 (L): HA 3.910 3.910 4.424 -0.514 RESID 33 (L): C 179.900 179.900 178.190 1.710 RESID 33 (L): CA 58.300 58.300 56.670 1.630 RESID 33 (L): CB 40.700 40.700 42.174 -1.474 RESID 33 (L): H 8.450 8.450 7.723 0.727 RESID 34 (E): N 121.200 121.200 121.048 0.152 RESID 34 (E): HA 4.060 4.060 4.008 0.052 RESID 34 (E): C 179.800 179.800 179.132 0.668 RESID 34 (E): CA 59.800 59.800 59.895 -0.095 RESID 34 (E): CB 29.300 29.300 29.528 -0.228 RESID 34 (E): H 8.080 8.080 8.517 -0.437 RESID 35 (V): N 122.400 122.400 120.362 2.038 RESID 35 (V): HA 3.600 3.600 3.794 -0.194 RESID 35 (V): C 177.900 177.900 177.288 0.612 RESID 35 (V): CA 67.100 67.100 66.097 1.002 RESID 35 (V): CB 30.900 30.900 31.500 -0.600 RESID 35 (V): H 8.060 8.060 7.500 0.560 RESID 36 (I): N 119.800 119.800 120.025 -0.225 RESID 36 (I): HA 3.560 3.560 3.860 -0.300 RESID 36 (I): C 177.500 177.500 178.481 -0.981 RESID 36 (I): CA 64.200 64.200 64.459 -0.259 RESID 36 (I): CB 36.300 36.300 36.431 -0.131 RESID 36 (I): H 8.420 8.420 7.281 1.139 RESID 37 (S): N 114.700 114.700 113.163 1.537 RESID 37 (S): HA 4.290 4.290 4.308 -0.018 RESID 37 (S): C 177.300 177.300 174.904 2.396 RESID 37 (S): CA 61.900 61.900 60.324 1.576 RESID 37 (S): CB 63.100 63.100 63.097 0.003 RESID 37 (S): H 8.430 8.430 8.076 0.354 RESID 38 (S): N 117.200 117.200 115.708 1.492 RESID 38 (S): HA 4.290 4.290 4.483 -0.193 RESID 38 (S): C 176.700 176.700 175.805 0.895 RESID 38 (S): CA 62.500 62.500 60.925 1.575 RESID 38 (S): CB 63.100 63.100 63.866 -0.766 RESID 38 (S): H 8.200 8.200 7.329 0.871 RESID 39 (L): N 121.600 121.600 121.337 0.263 RESID 39 (L): HA 4.370 4.370 4.389 -0.019 RESID 39 (L): C 178.700 178.700 179.007 -0.307 RESID 39 (L): CA 57.100 57.100 57.060 0.040 RESID 39 (L): CB 42.800 42.800 42.134 0.666 RESID 39 (L): H 8.150 8.150 8.436 -0.286 RESID 40 (E): N 118.600 118.600 120.893 -2.293 RESID 40 (E): HA 3.900 3.900 4.184 -0.284 RESID 40 (E): C 178.100 178.100 177.397 0.703 RESID 40 (E): CA 58.700 58.700 59.009 -0.309 RESID 40 (E): CB 30.300 30.300 29.152 1.148 RESID 40 (E): H 8.190 8.190 8.625 -0.435 RESID 41 (K): N 116.300 116.300 115.583 0.717 RESID 41 (K): HA 4.230 4.230 4.343 -0.113 RESID 41 (K): C 175.800 175.800 176.011 -0.211 RESID 41 (K): CA 56.600 56.600 55.866 0.734 RESID 41 (K): CB 33.600 33.600 32.619 0.981 RESID 41 (K): H 7.440 7.440 7.824 -0.384 RESID 42 (Y): N 121.400 121.400 124.145 -2.745 RESID 42 (Y): HA 4.860 4.860 4.761 0.099 RESID 42 (Y): CA 55.400 55.400 55.183 0.217 RESID 42 (Y): CB 39.600 39.600 39.782 -0.182 RESID 42 (Y): H 7.730 7.730 7.773 -0.043 RESID 43 (P): HA 4.760 4.760 4.631 0.129 RESID 43 (P): C 175.800 175.800 175.835 -0.035 RESID 43 (P): CA 62.500 62.500 62.516 -0.015 RESID 43 (P): CB 30.300 30.300 30.460 -0.160 RESID 44 (I): N 124.000 124.000 124.120 -0.120 RESID 44 (I): HA 4.470 4.470 4.141 0.329 RESID 44 (I): C 174.300 174.300 176.649 -2.349 RESID 44 (I): CA 60.300 60.300 61.927 -1.627 RESID 44 (I): CB 40.700 40.700 38.239 2.461 RESID 44 (I): H 8.200 8.200 7.875 0.325 RESID 45 (T): N 112.200 112.200 115.104 -2.904 RESID 45 (T): HA 4.530 4.530 4.738 -0.208 RESID 45 (T): C 175.100 175.100 175.316 -0.216 RESID 45 (T): CA 59.800 59.800 60.067 -0.267 RESID 45 (T): CB 72.300 72.300 70.790 1.510 RESID 45 (T): H 7.330 7.330 7.990 -0.660 RESID 46 (K): N 121.500 121.500 124.837 -3.337 RESID 46 (K): HA 3.740 3.740 3.842 -0.102 RESID 46 (K): C 178.200 178.200 178.633 -0.433 RESID 46 (K): CA 60.000 60.000 59.361 0.639 RESID 46 (K): CB 32.500 32.500 31.779 0.721 RESID 46 (K): H 9.090 9.090 8.995 0.095 RESID 47 (E): N 118.400 118.400 118.964 -0.564 RESID 47 (E): HA 4.020 4.020 4.025 -0.005 RESID 47 (E): C 179.000 179.000 177.811 1.189 RESID 47 (E): CA 60.800 60.800 58.870 1.930 RESID 47 (E): CB 28.700 28.700 29.353 -0.653 RESID 47 (E): H 9.010 9.010 8.698 0.312 RESID 48 (A): N 122.300 122.300 120.743 1.557 RESID 48 (A): HA 4.270 4.270 4.335 -0.065 RESID 48 (A): C 181.900 181.900 179.336 2.564 RESID 48 (A): CA 54.900 54.900 53.321 1.579 RESID 48 (A): CB 18.800 18.800 19.748 -0.948 RESID 48 (A): H 7.860 7.860 7.591 0.269 RESID 49 (L): N 122.200 122.200 122.221 -0.021 RESID 49 (L): HA 3.580 3.580 3.973 -0.393 RESID 49 (L): C 179.800 179.800 178.005 1.795 RESID 49 (L): CA 58.700 58.700 57.930 0.770 RESID 49 (L): CB 41.300 41.300 41.447 -0.147 RESID 49 (L): H 8.260 8.260 8.294 -0.034 RESID 50 (E): N 120.400 120.400 117.344 3.056 RESID 50 (E): HA 4.040 4.040 4.003 0.037 RESID 50 (E): C 178.900 178.900 178.788 0.112 RESID 50 (E): CA 59.200 59.200 59.172 0.028 RESID 50 (E): CB 29.200 29.200 28.924 0.276 RESID 50 (E): H 8.120 8.120 8.069 0.051 RESID 51 (E): N 118.500 118.500 120.695 -2.195 RESID 51 (E): HA 4.050 4.050 4.199 -0.149 RESID 51 (E): C 178.800 178.800 178.450 0.350 RESID 51 (E): CA 59.200 59.200 58.617 0.583 RESID 51 (E): CB 30.300 30.300 29.407 0.893 RESID 51 (E): H 8.200 8.200 8.168 0.032 RESID 52 (T): N 104.700 104.700 109.899 -5.199 RESID 52 (T): HA 4.090 4.090 4.300 -0.210 RESID 52 (T): C 175.400 175.400 175.357 0.043 RESID 52 (T): CA 63.100 63.100 62.359 0.741 RESID 52 (T): CB 71.800 71.800 69.530 2.270 RESID 52 (T): H 7.840 7.840 8.039 -0.199 RESID 53 (R): N 114.400 114.400 119.419 -5.019 RESID 53 (R): HA 4.110 4.110 3.918 0.192 RESID 53 (R): C 177.200 177.200 175.996 1.204 RESID 53 (R): CA 57.300 57.300 56.657 0.643 RESID 53 (R): CB 27.500 27.500 27.600 -0.100 RESID 53 (R): H 7.680 7.680 7.640 0.040 RESID 54 (L): N 117.200 117.200 119.892 -2.692 RESID 54 (L): HA 3.810 3.810 4.118 -0.308 RESID 54 (L): C 178.200 178.200 177.903 0.297 RESID 54 (L): CA 58.700 58.700 58.144 0.556 RESID 54 (L): CB 43.400 43.400 41.792 1.607 RESID 54 (L): H 7.460 7.460 7.507 -0.047 RESID 55 (G): N 105.900 105.900 105.245 0.655 RESID 55 (G): C 175.500 175.500 175.690 -0.190 RESID 55 (G): CA 47.200 47.200 46.982 0.218 RESID 55 (G): H 8.650 8.650 8.599 0.051 RESID 56 (K): N 123.300 123.300 122.163 1.137 RESID 56 (K): HA 4.110 4.110 4.000 0.110 RESID 56 (K): C 178.300 178.300 178.633 -0.333 RESID 56 (K): CA 59.200 59.200 58.347 0.853 RESID 56 (K): CB 32.500 32.500 31.684 0.816 RESID 56 (K): H 7.210 7.210 7.846 -0.636 RESID 57 (L): N 117.700 117.700 118.971 -1.271 RESID 57 (L): HA 4.180 4.180 4.119 0.061 RESID 57 (L): C 179.600 179.600 179.287 0.313 RESID 57 (L): CA 57.700 57.700 57.703 -0.003 RESID 57 (L): CB 43.400 43.400 41.928 1.472 RESID 57 (L): H 7.900 7.900 7.603 0.297 RESID 58 (I): N 116.600 116.600 118.739 -2.139 RESID 58 (I): HA 3.680 3.680 3.766 -0.086 RESID 58 (I): C 177.900 177.900 178.511 -0.611 RESID 58 (I): CA 63.100 63.100 63.627 -0.527 RESID 58 (I): CB 35.800 35.800 36.617 -0.817 RESID 58 (I): H 8.640 8.640 7.622 1.018 RESID 59 (N): N 119.600 119.600 119.214 0.386 RESID 59 (N): HA 4.370 4.370 4.470 -0.100 RESID 59 (N): C 176.700 176.700 177.256 -0.556 RESID 59 (N): CA 57.000 57.000 56.854 0.146 RESID 59 (N): CB 38.500 38.500 38.565 -0.065 RESID 59 (N): H 8.120 8.120 8.353 -0.233 RESID 60 (D): N 119.600 119.600 119.801 -0.201 RESID 60 (D): HA 4.380 4.380 4.527 -0.147 RESID 60 (D): C 179.400 179.400 178.525 0.875 RESID 60 (D): CA 57.600 57.600 57.053 0.547 RESID 60 (D): CB 39.600 39.600 41.146 -1.546 RESID 60 (D): H 8.490 8.490 7.850 0.640 RESID 61 (V): N 118.700 118.700 121.294 -2.594 RESID 61 (V): HA 3.750 3.750 3.969 -0.219 RESID 61 (V): C 179.000 179.000 176.981 2.019 RESID 61 (V): CA 65.800 65.800 65.037 0.763 RESID 61 (V): CB 32.500 32.500 32.114 0.386 RESID 61 (V): H 7.930 7.930 7.802 0.128 RESID 62 (R): N 120.900 120.900 115.978 4.922 RESID 62 (R): HA 3.650 3.650 4.271 -0.621 RESID 62 (R): C 177.100 177.100 176.486 0.614 RESID 62 (R): CA 59.200 59.200 56.483 2.717 RESID 62 (R): CB 29.800 29.800 29.545 0.255 RESID 62 (R): H 8.620 8.620 7.487 1.133 RESID 63 (K): N 115.700 115.700 117.926 -2.226 RESID 63 (K): HA 3.930 3.930 4.268 -0.338 RESID 63 (K): C 177.600 177.600 178.115 -0.515 RESID 63 (K): CA 59.200 59.200 57.382 1.819 RESID 63 (K): CB 33.000 33.000 32.337 0.663 RESID 63 (K): H 7.940 7.940 7.525 0.415 RESID 64 (K): N 115.300 115.300 119.049 -3.749 RESID 64 (K): HA 4.430 4.430 4.289 0.141 RESID 64 (K): C 176.900 176.900 176.851 0.049 RESID 64 (K): CA 55.400 55.400 57.770 -2.370 RESID 64 (K): CB 34.100 34.100 33.829 0.271 RESID 64 (K): H 7.130 7.130 7.963 -0.833 RESID 65 (T): N 113.500 113.500 112.114 1.386 RESID 65 (T): HA 4.520 4.520 4.597 -0.077 RESID 65 (T): C 173.200 173.200 172.484 0.716 RESID 65 (T): CA 62.000 62.000 61.009 0.991 RESID 65 (T): CB 69.600 69.600 69.922 -0.322 RESID 65 (T): H 7.250 7.250 7.948 -0.698 RESID 66 (K): N 125.700 125.700 120.325 5.375 RESID 66 (K): HA 4.510 4.510 4.916 -0.406 RESID 66 (K): C 175.900 175.900 174.567 1.333 RESID 66 (K): CA 55.400 55.400 54.927 0.473 RESID 66 (K): CB 32.000 32.000 35.363 -3.363 RESID 66 (K): H 8.500 8.500 8.387 0.113 RESID 67 (N): N 122.100 122.100 118.434 3.666 RESID 67 (N): HA 4.690 4.690 4.937 -0.247 RESID 67 (N): C 174.400 174.400 175.204 -0.804 RESID 67 (N): CA 53.200 53.200 52.338 0.862 RESID 67 (N): CB 39.000 39.000 40.053 -1.053 RESID 67 (N): H 8.570 8.570 8.514 0.056 RESID 68 (E): N 128.400 128.400 120.534 7.866 RESID 68 (E): HA 3.990 3.990 4.235 -0.245 RESID 68 (E): C 178.500 178.500 177.097 1.403 RESID 68 (E): CA 59.300 59.300 58.507 0.793 RESID 68 (E): CB 29.800 29.800 30.085 -0.286 RESID 68 (E): H 8.850 8.850 8.778 0.072 RESID 69 (E): N 120.300 120.300 118.946 1.354 RESID 69 (E): HA 4.030 4.030 4.391 -0.361 RESID 69 (E): C 179.000 179.000 178.615 0.385 RESID 69 (E): CA 59.200 59.200 57.216 1.984 RESID 69 (E): CB 29.200 29.200 29.780 -0.580 RESID 69 (E): H 8.190 8.190 8.252 -0.062 RESID 70 (L): N 121.300 121.300 120.637 0.663 RESID 70 (L): HA 3.870 3.870 4.087 -0.217 RESID 70 (L): C 178.500 178.500 177.714 0.786 RESID 70 (L): CA 58.200 58.200 57.242 0.958 RESID 70 (L): CB 40.700 40.700 41.523 -0.823 RESID 70 (L): H 8.120 8.120 8.108 0.012 RESID 71 (A): N 121.000 121.000 119.642 1.358 RESID 71 (A): HA 3.740 3.740 4.031 -0.291 RESID 71 (A): C 180.100 180.100 178.200 1.900 RESID 71 (A): CA 56.500 56.500 54.967 1.533 RESID 71 (A): CB 17.700 17.700 18.539 -0.839 RESID 71 (A): H 8.330 8.330 8.477 -0.147 RESID 72 (K): N 118.200 118.200 114.605 3.595 RESID 72 (K): HA 3.960 3.960 4.416 -0.456 RESID 72 (K): C 179.800 179.800 179.067 0.733 RESID 72 (K): CA 59.800 59.800 57.472 2.328 RESID 72 (K): CB 32.500 32.500 32.417 0.083 RESID 72 (K): H 8.150 8.150 7.554 0.596 RESID 73 (R): N 120.600 120.600 121.490 -0.890 RESID 73 (R): HA 3.990 3.990 4.120 -0.130 RESID 73 (R): C 180.100 180.100 178.032 2.068 RESID 73 (R): CA 59.300 59.300 59.273 0.028 RESID 73 (R): CB 32.000 32.000 30.035 1.965 RESID 73 (R): H 8.140 8.140 8.546 -0.406 RESID 74 (A): N 121.700 121.700 121.483 0.217 RESID 74 (A): HA 3.780 3.780 4.189 -0.409 RESID 74 (A): C 178.100 178.100 179.289 -1.189 RESID 74 (A): CA 54.900 54.900 54.771 0.129 RESID 74 (A): CB 17.200 17.200 18.386 -1.186 RESID 74 (A): H 8.970 8.970 7.973 0.997 RESID 75 (K): N 117.900 117.900 115.062 2.838 RESID 75 (K): HA 3.740 3.740 4.248 -0.508 RESID 75 (K): C 178.300 178.300 176.837 1.463 RESID 75 (K): CA 60.300 60.300 57.973 2.327 RESID 75 (K): CB 32.500 32.500 32.675 -0.175 RESID 75 (K): H 8.200 8.200 7.773 0.427 RESID 76 (K): N 118.800 118.800 118.629 0.171 RESID 76 (K): HA 3.890 3.890 4.237 -0.347 RESID 76 (K): C 179.200 179.200 177.897 1.303 RESID 76 (K): CA 59.800 59.800 57.898 1.902 RESID 76 (K): CB 32.400 32.400 33.014 -0.614 RESID 76 (K): H 7.630 7.630 7.387 0.243 RESID 77 (L): N 121.400 121.400 120.566 0.834 RESID 77 (L): HA 3.630 3.630 3.979 -0.349 RESID 77 (L): C 178.200 178.200 178.126 0.074 RESID 77 (L): CA 57.600 57.600 57.454 0.146 RESID 77 (L): CB 41.800 41.800 42.235 -0.435 RESID 77 (L): H 7.430 7.430 7.961 -0.531 RESID 78 (L): N 117.600 117.600 118.267 -0.667 RESID 78 (L): HA 3.760 3.760 3.820 -0.060 RESID 78 (L): C 180.300 180.300 178.797 1.503 RESID 78 (L): CA 58.100 58.100 57.150 0.950 RESID 78 (L): CB 41.200 41.200 40.788 0.413 RESID 78 (L): H 7.960 7.960 7.643 0.317 RESID 79 (R): N 119.800 119.800 117.104 2.696 RESID 79 (R): HA 4.110 4.110 3.866 0.244 RESID 79 (R): C 179.500 179.500 178.282 1.218 RESID 79 (R): CA 59.200 59.200 58.940 0.260 RESID 79 (R): CB 29.700 29.700 29.274 0.426 RESID 79 (R): H 8.110 8.110 8.057 0.053 RESID 80 (S): N 117.800 117.800 114.447 3.353 RESID 80 (S): HA 4.310 4.310 4.089 0.221 RESID 80 (S): C 177.000 177.000 175.076 1.924 RESID 80 (S): CA 61.500 61.500 60.412 1.088 RESID 80 (S): CB 62.500 62.500 62.816 -0.316 RESID 80 (S): H 7.870 7.870 7.517 0.353 RESID 81 (W): N 123.300 123.300 117.502 5.798 RESID 81 (W): HA 4.810 4.810 5.018 -0.208 RESID 81 (W): C 178.200 178.200 177.384 0.816 RESID 81 (W): CA 56.500 56.500 55.920 0.580 RESID 81 (W): CB 29.200 29.200 28.688 0.512 RESID 81 (W): H 8.010 8.010 6.602 1.408 RESID 82 (Q): N 120.400 120.400 123.200 -2.800 RESID 82 (Q): HA 4.080 4.080 3.880 0.200 RESID 82 (Q): C 177.600 177.600 177.587 0.013 RESID 82 (Q): CA 59.200 59.200 59.949 -0.749 RESID 82 (Q): CB 28.200 28.200 28.326 -0.126 RESID 82 (Q): H 8.080 8.080 7.742 0.338 RESID 83 (K): N 115.600 115.600 118.191 -2.591 RESID 83 (K): HA 4.220 4.220 4.073 0.147 RESID 83 (K): C 177.400 177.400 178.260 -0.860 RESID 83 (K): CA 57.600 57.600 59.040 -1.440 RESID 83 (K): CB 32.500 32.500 32.339 0.161 RESID 83 (K): H 7.770 7.770 7.635 0.135 RESID 84 (L): N 117.900 117.900 116.757 1.143 RESID 84 (L): HA 4.280 4.280 4.432 -0.152 RESID 84 (L): C 177.500 177.500 178.039 -0.539 RESID 84 (L): CA 56.000 56.000 56.064 -0.064 RESID 84 (L): CB 42.900 42.900 43.509 -0.609 RESID 84 (L): H 7.670 7.670 7.706 -0.036 RESID 85 (I): N 115.400 115.400 113.636 1.764 RESID 85 (I): HA 4.130 4.130 4.108 0.022 RESID 85 (I): C 175.100 175.100 176.741 -1.641 RESID 85 (I): CA 61.400 61.400 62.977 -1.577 RESID 85 (I): CB 39.600 39.600 38.385 1.215 RESID 85 (I): H 7.490 7.490 7.969 -0.479 N HA C CA CB H RESID 8 (S): -0.050 0.561 ----- 0.101 -0.529 0.075 RESID 9 (P): ----- 0.061 -0.955 0.206 0.366 ----- RESID 10 (Q): -0.495 -0.241 -0.756 0.612 -0.395 -0.153 RESID 11 (Q): 1.536 -0.019 1.525 0.401 0.046 0.024 RESID 12 (I): 8.417 -0.439 -0.290 2.077 0.391 0.297 RESID 13 (R): -2.034 -0.188 -0.260 0.359 -1.810 0.023 RESID 14 (D): 1.637 -0.248 2.146 2.313 -0.482 0.329 RESID 15 (R): 1.952 -0.479 1.551 2.292 -2.049 0.428 RESID 16 (L): -0.234 -0.278 0.340 -0.391 -0.772 -0.251 RESID 17 (L): -2.277 -0.146 0.794 0.366 0.123 0.312 RESID 18 (Q): -2.111 0.032 -0.870 -0.208 0.601 -0.454 RESID 19 (A): -0.077 0.300 -1.266 -1.081 2.599 -0.088 RESID 20 (I): 1.144 0.629 -0.481 -0.215 1.896 0.061 RESID 21 (D): 3.885 -0.082 ----- 0.495 -0.538 0.281 RESID 22 (P): ----- 0.077 0.654 1.034 -0.307 ----- RESID 23 (Q): -2.937 0.213 -0.735 -2.567 -0.937 -0.036 RESID 24 (S): 0.986 -0.875 -1.300 2.976 -4.194 0.249 RESID 25 (N): -5.247 -0.146 0.674 -1.947 -0.975 0.940 RESID 26 (I): 5.258 -0.382 -0.286 2.414 -0.898 0.369 RESID 27 (R): 10.318 0.631 -0.144 -2.379 2.535 0.583 RESID 28 (N): -1.578 -0.001 -0.866 -0.223 0.328 -0.896 RESID 29 (M): 1.960 0.049 -0.226 -1.275 -1.398 0.145 RESID 30 (V): 0.282 -0.152 2.082 1.671 -0.072 -0.116 RESID 31 (A): -0.182 -0.248 0.829 -0.331 0.388 -0.528 RESID 32 (V): 1.371 -0.551 1.432 3.839 -1.128 0.343 RESID 33 (L): -0.190 -0.514 1.710 1.630 -1.474 0.727 RESID 34 (E): 0.152 0.052 0.668 -0.095 -0.228 -0.437 RESID 35 (V): 2.038 -0.194 0.612 1.002 -0.600 0.560 RESID 36 (I): -0.225 -0.300 -0.981 -0.259 -0.131 1.139 RESID 37 (S): 1.537 -0.018 2.396 1.576 0.003 0.354 RESID 38 (S): 1.492 -0.193 0.895 1.575 -0.766 0.871 RESID 39 (L): 0.263 -0.019 -0.307 0.040 0.666 -0.286 RESID 40 (E): -2.293 -0.284 0.703 -0.309 1.148 -0.435 RESID 41 (K): 0.717 -0.113 -0.211 0.734 0.981 -0.384 RESID 42 (Y): -2.745 0.099 ----- 0.217 -0.182 -0.043 RESID 43 (P): ----- 0.129 -0.035 -0.015 -0.160 ----- RESID 44 (I): -0.120 0.329 -2.349 -1.627 2.461 0.325 RESID 45 (T): -2.904 -0.208 -0.216 -0.267 1.510 -0.660 RESID 46 (K): -3.337 -0.102 -0.433 0.639 0.721 0.095 RESID 47 (E): -0.564 -0.005 1.189 1.930 -0.653 0.312 RESID 48 (A): 1.557 -0.065 2.564 1.579 -0.948 0.269 RESID 49 (L): -0.021 -0.393 1.795 0.770 -0.147 -0.034 RESID 50 (E): 3.056 0.037 0.112 0.028 0.276 0.051 RESID 51 (E): -2.195 -0.149 0.350 0.583 0.893 0.032 RESID 52 (T): -5.199 -0.210 0.043 0.741 2.270 -0.199 RESID 53 (R): -5.019 0.192 1.204 0.643 -0.100 0.040 RESID 54 (L): -2.692 -0.308 0.297 0.556 1.607 -0.047 RESID 55 (G): 0.655 ----- -0.190 0.218 ----- 0.051 RESID 56 (K): 1.137 0.110 -0.333 0.853 0.816 -0.636 RESID 57 (L): -1.271 0.061 0.313 -0.003 1.472 0.297 RESID 58 (I): -2.139 -0.086 -0.611 -0.527 -0.817 1.018 RESID 59 (N): 0.386 -0.100 -0.556 0.146 -0.065 -0.233 RESID 60 (D): -0.201 -0.147 0.875 0.547 -1.546 0.640 RESID 61 (V): -2.594 -0.219 2.019 0.763 0.386 0.128 RESID 62 (R): 4.922 -0.621 0.614 2.717 0.255 1.133 RESID 63 (K): -2.226 -0.338 -0.515 1.819 0.663 0.415 RESID 64 (K): -3.749 0.141 0.049 -2.370 0.271 -0.833 RESID 65 (T): 1.386 -0.077 0.716 0.991 -0.322 -0.698 RESID 66 (K): 5.375 -0.406 1.333 0.473 -3.363 0.113 RESID 67 (N): 3.666 -0.247 -0.804 0.862 -1.053 0.056 RESID 68 (E): 7.866 -0.245 1.403 0.793 -0.286 0.072 RESID 69 (E): 1.354 -0.361 0.385 1.984 -0.580 -0.062 RESID 70 (L): 0.663 -0.217 0.786 0.958 -0.823 0.012 RESID 71 (A): 1.358 -0.291 1.900 1.533 -0.839 -0.147 RESID 72 (K): 3.595 -0.456 0.733 2.328 0.083 0.596 RESID 73 (R): -0.890 -0.130 2.068 0.028 1.965 -0.406 RESID 74 (A): 0.217 -0.409 -1.189 0.129 -1.186 0.997 RESID 75 (K): 2.838 -0.508 1.463 2.327 -0.175 0.427 RESID 76 (K): 0.171 -0.347 1.303 1.902 -0.614 0.243 RESID 77 (L): 0.834 -0.349 0.074 0.146 -0.435 -0.531 RESID 78 (L): -0.667 -0.060 1.503 0.950 0.413 0.317 RESID 79 (R): 2.696 0.244 1.218 0.260 0.426 0.053 RESID 80 (S): 3.353 0.221 1.924 1.088 -0.316 0.353 RESID 81 (W): 5.798 -0.208 0.816 0.580 0.512 1.408 RESID 82 (Q): -2.800 0.200 0.013 -0.749 -0.126 0.338 RESID 83 (K): -2.591 0.147 -0.860 -1.440 0.161 0.135 RESID 84 (L): 1.143 -0.152 -0.539 -0.064 -0.609 -0.036 RESID 85 (I): 1.764 0.022 -1.641 -1.577 1.215 -0.479 DATA CS_STAT_INFO N RMS: 2.972 ppm Count: 76 Average Difference: -0.499 +/- 2.950 ppm DATA CS_STAT_INFO HA RMS: 0.290 ppm Count: 80 Average Difference: 0.107 +/- 0.271 ppm DATA CS_STAT_INFO C RMS: 1.125 ppm Count: 76 Average Difference: -0.388 +/- 1.063 ppm DATA CS_STAT_INFO CA RMS: 1.330 ppm Count: 79 Average Difference: -0.502 +/- 1.239 ppm DATA CS_STAT_INFO CB RMS: 1.160 ppm Count: 78 Average Difference: 0.068 +/- 1.166 ppm DATA CS_STAT_INFO HN RMS: 0.476 ppm Count: 76 Average Difference: -0.118 +/- 0.464 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 7 (A): N 123.700 123.700 122.765 0.935 RESID 7 (A): HA 4.420 4.420 4.451 -0.031 RESID 7 (A): C 176.700 176.700 175.483 1.217 RESID 7 (A): CA 51.600 51.600 51.473 0.127 RESID 7 (A): CB 19.900 19.900 21.020 -1.120 RESID 7 (A): H 8.040 8.040 7.903 0.137 RESID 8 (S): N 117.100 117.100 116.972 0.128 RESID 8 (S): HA 4.750 4.750 4.134 0.616 RESID 8 (S): CA 56.000 56.000 56.195 -0.195 RESID 8 (S): CB 63.300 63.300 63.289 0.011 RESID 8 (S): H 8.430 8.430 8.290 0.140 RESID 9 (P): HA 3.940 3.940 3.943 -0.003 RESID 9 (P): C 177.400 177.400 178.334 -0.934 RESID 9 (P): CA 65.800 65.800 65.514 0.286 RESID 9 (P): CB 32.000 32.000 31.692 0.308 RESID 10 (Q): N 116.000 116.000 116.619 -0.619 RESID 10 (Q): HA 3.660 3.660 3.988 -0.328 RESID 10 (Q): C 177.500 177.500 178.278 -0.778 RESID 10 (Q): CA 60.300 60.300 59.656 0.644 RESID 10 (Q): CB 27.500 27.500 27.940 -0.440 RESID 10 (Q): H 8.350 8.350 8.432 -0.082 RESID 11 (Q): N 119.200 119.200 118.978 0.222 RESID 11 (Q): HA 4.080 4.080 4.111 -0.031 RESID 11 (Q): C 179.600 179.600 178.324 1.276 RESID 11 (Q): CA 58.900 58.900 58.391 0.509 RESID 11 (Q): CB 28.600 28.600 28.605 -0.005 RESID 11 (Q): H 7.680 7.680 7.691 -0.011 RESID 12 (I): N 121.300 121.300 114.771 6.529 RESID 12 (I): HA 3.530 3.530 3.807 -0.277 RESID 12 (I): C 177.200 177.200 177.323 -0.123 RESID 12 (I): CA 65.300 65.300 64.097 1.203 RESID 12 (I): CB 37.400 37.400 37.114 0.286 RESID 12 (I): H 8.190 8.190 7.791 0.399 RESID 13 (R): N 120.200 120.200 121.972 -1.772 RESID 13 (R): HA 3.740 3.740 3.943 -0.203 RESID 13 (R): C 177.700 177.700 178.098 -0.398 RESID 13 (R): CA 60.300 60.300 59.684 0.616 RESID 13 (R): CB 28.200 28.200 29.879 -1.679 RESID 13 (R): H 8.320 8.320 8.141 0.179 RESID 14 (D): N 119.200 119.200 118.506 0.694 RESID 14 (D): HA 4.330 4.330 4.537 -0.207 RESID 14 (D): C 178.800 178.800 177.121 1.679 RESID 14 (D): CA 58.000 58.000 55.816 2.184 RESID 14 (D): CB 39.600 39.600 40.160 -0.560 RESID 14 (D): H 8.280 8.280 8.266 0.014 RESID 15 (R): N 120.400 120.400 118.142 2.258 RESID 15 (R): HA 3.970 3.970 4.434 -0.464 RESID 15 (R): C 179.300 179.300 177.250 2.050 RESID 15 (R): CA 59.200 59.200 56.659 2.541 RESID 15 (R): CB 30.000 30.000 30.623 -0.623 RESID 15 (R): H 7.980 7.980 7.643 0.337 RESID 16 (L): N 120.500 120.500 119.812 0.688 RESID 16 (L): HA 3.970 3.970 4.395 -0.425 RESID 16 (L): C 178.500 178.500 177.881 0.619 RESID 16 (L): CA 58.100 58.100 58.078 0.022 RESID 16 (L): CB 41.200 41.200 42.242 -1.042 RESID 16 (L): H 8.210 8.210 8.292 -0.082 RESID 17 (L): N 116.100 116.100 119.238 -3.138 RESID 17 (L): HA 4.000 4.000 4.060 -0.060 RESID 17 (L): C 179.400 179.400 179.254 0.146 RESID 17 (L): CA 57.600 57.600 57.870 -0.270 RESID 17 (L): CB 41.700 41.700 41.413 0.287 RESID 17 (L): H 8.310 8.310 8.061 0.249 RESID 18 (Q): N 114.300 114.300 116.895 -2.595 RESID 18 (Q): HA 4.240 4.240 4.137 0.103 RESID 18 (Q): C 176.700 176.700 178.032 -1.332 RESID 18 (Q): CA 57.000 57.000 57.489 -0.489 RESID 18 (Q): CB 28.800 28.800 27.453 1.347 RESID 18 (Q): H 7.460 7.460 8.319 -0.859 RESID 19 (A): N 120.800 120.800 120.735 0.065 RESID 19 (A): HA 4.490 4.490 4.261 0.229 RESID 19 (A): C 176.000 176.000 176.899 -0.899 RESID 19 (A): CA 52.600 52.600 53.572 -0.973 RESID 19 (A): CB 22.100 22.100 19.043 3.057 RESID 19 (A): H 7.770 7.770 7.629 0.141 RESID 20 (I): N 113.500 113.500 112.302 1.198 RESID 20 (I): HA 5.200 5.200 4.696 0.504 RESID 20 (I): C 173.600 173.600 174.486 -0.886 RESID 20 (I): CA 59.200 59.200 58.763 0.437 RESID 20 (I): CB 41.800 41.800 39.767 2.033 RESID 20 (I): H 7.360 7.360 7.335 0.025 RESID 21 (D): N 122.500 122.500 119.332 3.168 RESID 21 (D): HA 4.980 4.980 5.036 -0.056 RESID 21 (D): CA 52.100 52.100 52.196 -0.096 RESID 21 (D): CB 41.200 41.200 41.592 -0.392 RESID 21 (D): H 8.530 8.530 8.452 0.078 RESID 22 (P): HA 4.450 4.450 4.405 0.045 RESID 22 (P): C 177.500 177.500 176.919 0.581 RESID 22 (P): CA 65.200 65.200 63.959 1.240 RESID 22 (P): CB 31.900 31.900 32.139 -0.239 RESID 23 (Q): N 115.900 115.900 119.199 -3.299 RESID 23 (Q): HA 4.420 4.420 4.143 0.277 RESID 23 (Q): C 174.800 174.800 176.274 -1.474 RESID 23 (Q): CA 55.400 55.400 57.625 -2.225 RESID 23 (Q): CB 28.700 28.700 29.111 -0.411 RESID 23 (Q): H 7.950 7.950 8.064 -0.114 RESID 24 (S): N 107.900 107.900 107.689 0.211 RESID 24 (S): HA 3.730 3.730 4.557 -0.827 RESID 24 (S): C 173.200 173.200 173.690 -0.490 RESID 24 (S): CA 60.300 60.300 57.509 2.791 RESID 24 (S): CB 60.300 60.300 64.297 -3.997 RESID 24 (S): H 8.270 8.270 7.983 0.287 RESID 25 (N): N 117.000 117.000 122.167 -5.167 RESID 25 (N): HA 4.530 4.530 4.847 -0.317 RESID 25 (N): C 175.600 175.600 175.004 0.596 RESID 25 (N): CA 52.800 52.800 53.567 -0.767 RESID 25 (N): CB 38.500 38.500 39.763 -1.263 RESID 25 (N): H 8.500 8.500 7.551 0.949 RESID 26 (I): N 122.400 122.400 117.887 4.513 RESID 26 (I): HA 3.820 3.820 4.274 -0.454 RESID 26 (I): C 176.400 176.400 176.762 -0.362 RESID 26 (I): CA 63.600 63.600 61.257 2.343 RESID 26 (I): CB 38.600 38.600 39.725 -1.125 RESID 26 (I): H 8.890 8.890 8.451 0.439 RESID 27 (R): N 127.600 127.600 117.793 9.807 RESID 27 (R): HA 4.530 4.530 3.849 0.681 RESID 27 (R): C 176.000 176.000 176.268 -0.268 RESID 27 (R): CA 56.500 56.500 59.072 -2.572 RESID 27 (R): CB 31.400 31.400 28.950 2.450 RESID 27 (R): H 9.070 9.070 8.559 0.511 RESID 28 (N): N 117.300 117.300 119.246 -1.946 RESID 28 (N): HA 4.930 4.930 4.937 -0.007 RESID 28 (N): C 174.300 174.300 175.266 -0.966 RESID 28 (N): CA 51.600 51.600 51.747 -0.147 RESID 28 (N): CB 39.000 39.000 38.344 0.656 RESID 28 (N): H 7.510 7.510 8.380 -0.870 RESID 29 (M): N 125.700 125.700 122.384 3.316 RESID 29 (M): HA 4.190 4.190 4.154 0.036 RESID 29 (M): C 177.300 177.300 176.855 0.445 RESID 29 (M): CA 57.600 57.600 59.043 -1.443 RESID 29 (M): CB 31.400 31.400 32.940 -1.540 RESID 29 (M): H 8.940 8.940 8.398 0.542 RESID 30 (V): N 118.600 118.600 113.972 4.628 RESID 30 (V): HA 3.520 3.520 3.920 -0.400 RESID 30 (V): C 178.800 178.800 176.134 2.666 RESID 30 (V): CA 66.900 66.900 64.118 2.782 RESID 30 (V): CB 31.500 31.500 31.245 0.255 RESID 30 (V): H 7.910 7.910 7.830 0.080 RESID 31 (A): N 120.600 120.600 122.119 -1.519 RESID 31 (A): HA 4.130 4.130 4.370 -0.240 RESID 31 (A): C 180.300 180.300 178.902 1.398 RESID 31 (A): CA 54.300 54.300 54.025 0.275 RESID 31 (A): CB 18.900 18.900 19.538 -0.638 RESID 31 (A): H 7.270 7.270 7.896 -0.626 RESID 32 (V): N 117.900 117.900 118.123 -0.223 RESID 32 (V): HA 3.380 3.380 3.843 -0.463 RESID 32 (V): C 177.700 177.700 176.916 0.784 RESID 32 (V): CA 67.700 67.700 64.435 3.265 RESID 32 (V): CB 30.900 30.900 31.981 -1.081 RESID 32 (V): H 7.640 7.640 7.567 0.073 RESID 33 (L): N 119.900 119.900 120.168 -0.268 RESID 33 (L): HA 3.910 3.910 4.217 -0.307 RESID 33 (L): C 179.900 179.900 178.412 1.488 RESID 33 (L): CA 58.300 58.300 56.741 1.559 RESID 33 (L): CB 40.700 40.700 41.387 -0.687 RESID 33 (L): H 8.450 8.450 8.209 0.241 RESID 34 (E): N 121.200 121.200 120.339 0.861 RESID 34 (E): HA 4.060 4.060 4.048 0.012 RESID 34 (E): C 179.800 179.800 178.795 1.005 RESID 34 (E): CA 59.800 59.800 59.954 -0.154 RESID 34 (E): CB 29.300 29.300 29.341 -0.041 RESID 34 (E): H 8.080 8.080 7.974 0.106 RESID 35 (V): N 122.400 122.400 119.588 2.812 RESID 35 (V): HA 3.600 3.600 3.843 -0.243 RESID 35 (V): C 177.900 177.900 176.822 1.078 RESID 35 (V): CA 67.100 67.100 66.025 1.075 RESID 35 (V): CB 30.900 30.900 31.596 -0.696 RESID 35 (V): H 8.060 8.060 7.421 0.639 RESID 36 (I): N 119.800 119.800 119.809 -0.009 RESID 36 (I): HA 3.560 3.560 3.850 -0.290 RESID 36 (I): C 177.500 177.500 178.183 -0.683 RESID 36 (I): CA 64.200 64.200 64.097 0.103 RESID 36 (I): CB 36.300 36.300 36.571 -0.271 RESID 36 (I): H 8.420 8.420 7.514 0.906 RESID 37 (S): N 114.700 114.700 113.364 1.336 RESID 37 (S): HA 4.290 4.290 4.185 0.105 RESID 37 (S): C 177.300 177.300 175.390 1.910 RESID 37 (S): CA 61.900 61.900 60.221 1.679 RESID 37 (S): CB 63.100 63.100 62.961 0.139 RESID 37 (S): H 8.430 8.430 8.100 0.330 RESID 38 (S): N 117.200 117.200 116.458 0.742 RESID 38 (S): HA 4.290 4.290 4.462 -0.172 RESID 38 (S): C 176.700 176.700 176.429 0.271 RESID 38 (S): CA 62.500 62.500 61.210 1.290 RESID 38 (S): CB 63.100 63.100 63.884 -0.784 RESID 38 (S): H 8.200 8.200 7.496 0.704 RESID 39 (L): N 121.600 121.600 122.619 -1.019 RESID 39 (L): HA 4.370 4.370 4.300 0.070 RESID 39 (L): C 178.700 178.700 178.759 -0.059 RESID 39 (L): CA 57.100 57.100 57.275 -0.175 RESID 39 (L): CB 42.800 42.800 41.721 1.079 RESID 39 (L): H 8.150 8.150 8.667 -0.517 RESID 40 (E): N 118.600 118.600 119.404 -0.804 RESID 40 (E): HA 3.900 3.900 4.287 -0.387 RESID 40 (E): C 178.100 178.100 176.930 1.170 RESID 40 (E): CA 58.700 58.700 58.541 0.159 RESID 40 (E): CB 30.300 30.300 29.181 1.119 RESID 40 (E): H 8.190 8.190 8.479 -0.289 RESID 41 (K): N 116.300 116.300 115.872 0.428 RESID 41 (K): HA 4.230 4.230 4.520 -0.290 RESID 41 (K): C 175.800 175.800 175.389 0.411 RESID 41 (K): CA 56.600 56.600 55.465 1.135 RESID 41 (K): CB 33.600 33.600 33.072 0.528 RESID 41 (K): H 7.440 7.440 7.630 -0.190 RESID 42 (Y): N 121.400 121.400 123.774 -2.374 RESID 42 (Y): HA 4.860 4.860 4.822 0.038 RESID 42 (Y): CA 55.400 55.400 55.370 0.030 RESID 42 (Y): CB 39.600 39.600 40.559 -0.960 RESID 42 (Y): H 7.730 7.730 7.886 -0.156 RESID 43 (P): HA 4.760 4.760 4.526 0.234 RESID 43 (P): C 175.800 175.800 175.372 0.428 RESID 43 (P): CA 62.500 62.500 62.634 -0.134 RESID 43 (P): CB 30.300 30.300 30.738 -0.438 RESID 44 (I): N 124.000 124.000 125.557 -1.557 RESID 44 (I): HA 4.470 4.470 4.058 0.412 RESID 44 (I): C 174.300 174.300 176.074 -1.774 RESID 44 (I): CA 60.300 60.300 61.147 -0.847 RESID 44 (I): CB 40.700 40.700 37.752 2.948 RESID 44 (I): H 8.200 8.200 7.856 0.344 RESID 45 (T): N 112.200 112.200 116.493 -4.293 RESID 45 (T): HA 4.530 4.530 4.685 -0.155 RESID 45 (T): C 175.100 175.100 174.805 0.295 RESID 45 (T): CA 59.800 59.800 59.870 -0.070 RESID 45 (T): CB 72.300 72.300 71.560 0.740 RESID 45 (T): H 7.330 7.330 7.856 -0.526 RESID 46 (K): N 121.500 121.500 123.301 -1.801 RESID 46 (K): HA 3.740 3.740 3.881 -0.141 RESID 46 (K): C 178.200 178.200 178.570 -0.370 RESID 46 (K): CA 60.000 60.000 59.387 0.613 RESID 46 (K): CB 32.500 32.500 32.128 0.372 RESID 46 (K): H 9.090 9.090 8.660 0.430 RESID 47 (E): N 118.400 118.400 119.328 -0.928 RESID 47 (E): HA 4.020 4.020 4.062 -0.042 RESID 47 (E): C 179.000 179.000 177.529 1.471 RESID 47 (E): CA 60.800 60.800 58.760 2.040 RESID 47 (E): CB 28.700 28.700 29.365 -0.665 RESID 47 (E): H 9.010 9.010 8.682 0.328 RESID 48 (A): N 122.300 122.300 120.521 1.779 RESID 48 (A): HA 4.270 4.270 4.215 0.055 RESID 48 (A): C 181.900 181.900 179.010 2.890 RESID 48 (A): CA 54.900 54.900 53.825 1.075 RESID 48 (A): CB 18.800 18.800 19.951 -1.151 RESID 48 (A): H 7.860 7.860 7.668 0.192 RESID 49 (L): N 122.200 122.200 121.657 0.543 RESID 49 (L): HA 3.580 3.580 4.037 -0.457 RESID 49 (L): C 179.800 179.800 177.899 1.901 RESID 49 (L): CA 58.700 58.700 57.789 0.911 RESID 49 (L): CB 41.300 41.300 41.597 -0.297 RESID 49 (L): H 8.260 8.260 8.010 0.250 RESID 50 (E): N 120.400 120.400 116.960 3.440 RESID 50 (E): HA 4.040 4.040 4.067 -0.027 RESID 50 (E): C 178.900 178.900 177.408 1.492 RESID 50 (E): CA 59.200 59.200 58.062 1.138 RESID 50 (E): CB 29.200 29.200 29.373 -0.173 RESID 50 (E): H 8.120 8.120 8.120 -0.000 RESID 51 (E): N 118.500 118.500 118.661 -0.161 RESID 51 (E): HA 4.050 4.050 4.166 -0.116 RESID 51 (E): C 178.800 178.800 178.252 0.548 RESID 51 (E): CA 59.200 59.200 58.279 0.921 RESID 51 (E): CB 30.300 30.300 29.934 0.365 RESID 51 (E): H 8.200 8.200 8.298 -0.098 RESID 52 (T): N 104.700 104.700 110.788 -6.088 RESID 52 (T): HA 4.090 4.090 4.276 -0.186 RESID 52 (T): C 175.400 175.400 175.186 0.214 RESID 52 (T): CA 63.100 63.100 62.463 0.637 RESID 52 (T): CB 71.800 71.800 69.228 2.572 RESID 52 (T): H 7.840 7.840 8.140 -0.300 RESID 53 (R): N 114.400 114.400 118.659 -4.259 RESID 53 (R): HA 4.110 4.110 3.964 0.146 RESID 53 (R): C 177.200 177.200 175.702 1.498 RESID 53 (R): CA 57.300 57.300 56.744 0.556 RESID 53 (R): CB 27.500 27.500 27.851 -0.351 RESID 53 (R): H 7.680 7.680 7.485 0.195 RESID 54 (L): N 117.200 117.200 119.590 -2.390 RESID 54 (L): HA 3.810 3.810 4.196 -0.386 RESID 54 (L): C 178.200 178.200 177.660 0.540 RESID 54 (L): CA 58.700 58.700 57.762 0.938 RESID 54 (L): CB 43.400 43.400 41.671 1.729 RESID 54 (L): H 7.460 7.460 7.760 -0.300 RESID 55 (G): N 105.900 105.900 105.524 0.376 RESID 55 (G): C 175.500 175.500 175.812 -0.312 RESID 55 (G): CA 47.200 47.200 47.124 0.076 RESID 55 (G): H 8.650 8.650 8.466 0.184 RESID 56 (K): N 123.300 123.300 122.845 0.455 RESID 56 (K): HA 4.110 4.110 4.133 -0.023 RESID 56 (K): C 178.300 178.300 178.731 -0.431 RESID 56 (K): CA 59.200 59.200 58.496 0.704 RESID 56 (K): CB 32.500 32.500 32.137 0.363 RESID 56 (K): H 7.210 7.210 7.572 -0.362 RESID 57 (L): N 117.700 117.700 119.315 -1.615 RESID 57 (L): HA 4.180 4.180 3.997 0.183 RESID 57 (L): C 179.600 179.600 179.233 0.367 RESID 57 (L): CA 57.700 57.700 57.997 -0.297 RESID 57 (L): CB 43.400 43.400 41.713 1.687 RESID 57 (L): H 7.900 7.900 7.575 0.325 RESID 58 (I): N 116.600 116.600 117.225 -0.625 RESID 58 (I): HA 3.680 3.680 3.791 -0.111 RESID 58 (I): C 177.900 177.900 178.102 -0.202 RESID 58 (I): CA 63.100 63.100 62.740 0.359 RESID 58 (I): CB 35.800 35.800 36.691 -0.891 RESID 58 (I): H 8.640 8.640 7.693 0.947 RESID 59 (N): N 119.600 119.600 119.469 0.131 RESID 59 (N): HA 4.370 4.370 4.497 -0.127 RESID 59 (N): C 176.700 176.700 176.543 0.157 RESID 59 (N): CA 57.000 57.000 56.732 0.268 RESID 59 (N): CB 38.500 38.500 38.779 -0.279 RESID 59 (N): H 8.120 8.120 8.320 -0.200 RESID 60 (D): N 119.600 119.600 119.240 0.360 RESID 60 (D): HA 4.380 4.380 4.621 -0.241 RESID 60 (D): C 179.400 179.400 178.234 1.166 RESID 60 (D): CA 57.600 57.600 56.771 0.829 RESID 60 (D): CB 39.600 39.600 41.120 -1.520 RESID 60 (D): H 8.490 8.490 7.913 0.577 RESID 61 (V): N 118.700 118.700 121.327 -2.627 RESID 61 (V): HA 3.750 3.750 3.940 -0.190 RESID 61 (V): C 179.000 179.000 176.925 2.075 RESID 61 (V): CA 65.800 65.800 65.466 0.334 RESID 61 (V): CB 32.500 32.500 32.080 0.420 RESID 61 (V): H 7.930 7.930 7.781 0.149 RESID 62 (R): N 120.900 120.900 116.060 4.840 RESID 62 (R): HA 3.650 3.650 4.306 -0.656 RESID 62 (R): C 177.100 177.100 176.776 0.324 RESID 62 (R): CA 59.200 59.200 58.192 1.008 RESID 62 (R): CB 29.800 29.800 30.003 -0.204 RESID 62 (R): H 8.620 8.620 7.591 1.029 RESID 63 (K): N 115.700 115.700 117.357 -1.657 RESID 63 (K): HA 3.930 3.930 4.276 -0.346 RESID 63 (K): C 177.600 177.600 177.704 -0.104 RESID 63 (K): CA 59.200 59.200 57.427 1.773 RESID 63 (K): CB 33.000 33.000 32.310 0.690 RESID 63 (K): H 7.940 7.940 7.575 0.365 RESID 64 (K): N 115.300 115.300 119.527 -4.227 RESID 64 (K): HA 4.430 4.430 4.321 0.109 RESID 64 (K): C 176.900 176.900 176.806 0.094 RESID 64 (K): CA 55.400 55.400 57.440 -2.040 RESID 64 (K): CB 34.100 34.100 33.601 0.499 RESID 64 (K): H 7.130 7.130 7.689 -0.559 RESID 65 (T): N 113.500 113.500 112.794 0.706 RESID 65 (T): HA 4.520 4.520 4.555 -0.035 RESID 65 (T): C 173.200 173.200 172.044 1.156 RESID 65 (T): CA 62.000 62.000 61.269 0.731 RESID 65 (T): CB 69.600 69.600 70.604 -1.004 RESID 65 (T): H 7.250 7.250 7.993 -0.743 RESID 66 (K): N 125.700 125.700 123.245 2.455 RESID 66 (K): HA 4.510 4.510 4.501 0.009 RESID 66 (K): C 175.900 175.900 175.518 0.382 RESID 66 (K): CA 55.400 55.400 55.127 0.273 RESID 66 (K): CB 32.000 32.000 32.963 -0.963 RESID 66 (K): H 8.500 8.500 8.473 0.027 RESID 67 (N): N 122.100 122.100 124.267 -2.167 RESID 67 (N): HA 4.690 4.690 4.744 -0.054 RESID 67 (N): C 174.400 174.400 175.335 -0.935 RESID 67 (N): CA 53.200 53.200 53.073 0.127 RESID 67 (N): CB 39.000 39.000 39.915 -0.915 RESID 67 (N): H 8.570 8.570 8.709 -0.139 RESID 68 (E): N 128.400 128.400 120.139 8.261 RESID 68 (E): HA 3.990 3.990 4.191 -0.201 RESID 68 (E): C 178.500 178.500 175.998 2.502 RESID 68 (E): CA 59.300 59.300 58.738 0.562 RESID 68 (E): CB 29.800 29.800 30.215 -0.415 RESID 68 (E): H 8.850 8.850 8.533 0.317 RESID 69 (E): N 120.300 120.300 116.380 3.920 RESID 69 (E): HA 4.030 4.030 4.373 -0.343 RESID 69 (E): C 179.000 179.000 177.415 1.585 RESID 69 (E): CA 59.200 59.200 56.937 2.263 RESID 69 (E): CB 29.200 29.200 30.901 -1.701 RESID 69 (E): H 8.190 8.190 8.400 -0.210 RESID 70 (L): N 121.300 121.300 122.101 -0.801 RESID 70 (L): HA 3.870 3.870 4.092 -0.222 RESID 70 (L): C 178.500 178.500 177.847 0.653 RESID 70 (L): CA 58.200 58.200 57.359 0.841 RESID 70 (L): CB 40.700 40.700 41.859 -1.159 RESID 70 (L): H 8.120 8.120 8.447 -0.327 RESID 71 (A): N 121.000 121.000 120.041 0.959 RESID 71 (A): HA 3.740 3.740 3.906 -0.166 RESID 71 (A): C 180.100 180.100 178.261 1.839 RESID 71 (A): CA 56.500 56.500 55.091 1.409 RESID 71 (A): CB 17.700 17.700 18.572 -0.872 RESID 71 (A): H 8.330 8.330 8.577 -0.247 RESID 72 (K): N 118.200 118.200 115.085 3.115 RESID 72 (K): HA 3.960 3.960 4.428 -0.468 RESID 72 (K): C 179.800 179.800 178.515 1.285 RESID 72 (K): CA 59.800 59.800 57.669 2.131 RESID 72 (K): CB 32.500 32.500 32.312 0.188 RESID 72 (K): H 8.150 8.150 7.663 0.487 RESID 73 (R): N 120.600 120.600 121.428 -0.828 RESID 73 (R): HA 3.990 3.990 4.199 -0.209 RESID 73 (R): C 180.100 180.100 178.484 1.616 RESID 73 (R): CA 59.300 59.300 58.862 0.438 RESID 73 (R): CB 32.000 32.000 29.922 2.078 RESID 73 (R): H 8.140 8.140 8.449 -0.309 RESID 74 (A): N 121.700 121.700 122.332 -0.632 RESID 74 (A): HA 3.780 3.780 4.205 -0.425 RESID 74 (A): C 178.100 178.100 178.485 -0.385 RESID 74 (A): CA 54.900 54.900 54.572 0.328 RESID 74 (A): CB 17.200 17.200 18.424 -1.224 RESID 74 (A): H 8.970 8.970 8.173 0.797 RESID 75 (K): N 117.900 117.900 117.791 0.109 RESID 75 (K): HA 3.740 3.740 4.269 -0.529 RESID 75 (K): C 178.300 178.300 178.252 0.048 RESID 75 (K): CA 60.300 60.300 57.464 2.836 RESID 75 (K): CB 32.500 32.500 32.980 -0.480 RESID 75 (K): H 8.200 8.200 7.770 0.430 RESID 76 (K): N 118.800 118.800 120.107 -1.307 RESID 76 (K): HA 3.890 3.890 3.936 -0.046 RESID 76 (K): C 179.200 179.200 178.235 0.965 RESID 76 (K): CA 59.800 59.800 59.533 0.267 RESID 76 (K): CB 32.400 32.400 32.501 -0.101 RESID 76 (K): H 7.630 7.630 7.736 -0.106 RESID 77 (L): N 121.400 121.400 118.605 2.795 RESID 77 (L): HA 3.630 3.630 3.975 -0.345 RESID 77 (L): C 178.200 178.200 178.688 -0.488 RESID 77 (L): CA 57.600 57.600 56.824 0.776 RESID 77 (L): CB 41.800 41.800 42.124 -0.324 RESID 77 (L): H 7.430 7.430 7.658 -0.228 RESID 78 (L): N 117.600 117.600 120.591 -2.991 RESID 78 (L): HA 3.760 3.760 3.676 0.084 RESID 78 (L): C 180.300 180.300 178.743 1.557 RESID 78 (L): CA 58.100 58.100 57.927 0.173 RESID 78 (L): CB 41.200 41.200 40.809 0.392 RESID 78 (L): H 7.960 7.960 7.504 0.456 RESID 79 (R): N 119.800 119.800 115.850 3.950 RESID 79 (R): HA 4.110 4.110 3.937 0.173 RESID 79 (R): C 179.500 179.500 178.083 1.417 RESID 79 (R): CA 59.200 59.200 58.263 0.937 RESID 79 (R): CB 29.700 29.700 29.509 0.192 RESID 79 (R): H 8.110 8.110 7.761 0.349 RESID 80 (S): N 117.800 117.800 113.766 4.034 RESID 80 (S): HA 4.310 4.310 4.185 0.125 RESID 80 (S): C 177.000 177.000 174.927 2.073 RESID 80 (S): CA 61.500 61.500 59.764 1.736 RESID 80 (S): CB 62.500 62.500 63.199 -0.699 RESID 80 (S): H 7.870 7.870 7.209 0.661 RESID 81 (W): N 123.300 123.300 117.248 6.052 RESID 81 (W): HA 4.810 4.810 5.048 -0.238 RESID 81 (W): C 178.200 178.200 177.445 0.755 RESID 81 (W): CA 56.500 56.500 56.026 0.474 RESID 81 (W): CB 29.200 29.200 28.946 0.254 RESID 81 (W): H 8.010 8.010 7.282 0.728 RESID 82 (Q): N 120.400 120.400 122.646 -2.246 RESID 82 (Q): HA 4.080 4.080 4.051 0.029 RESID 82 (Q): C 177.600 177.600 177.300 0.300 RESID 82 (Q): CA 59.200 59.200 59.678 -0.478 RESID 82 (Q): CB 28.200 28.200 28.381 -0.181 RESID 82 (Q): H 8.080 8.080 8.316 -0.236 RESID 83 (K): N 115.600 115.600 118.633 -3.033 RESID 83 (K): HA 4.220 4.220 4.094 0.126 RESID 83 (K): C 177.400 177.400 177.544 -0.144 RESID 83 (K): CA 57.600 57.600 58.808 -1.208 RESID 83 (K): CB 32.500 32.500 31.876 0.624 RESID 83 (K): H 7.770 7.770 8.392 -0.622 RESID 84 (L): N 117.900 117.900 117.813 0.087 RESID 84 (L): HA 4.280 4.280 4.435 -0.155 RESID 84 (L): C 177.500 177.500 178.214 -0.714 RESID 84 (L): CA 56.000 56.000 55.959 0.041 RESID 84 (L): CB 42.900 42.900 43.459 -0.559 RESID 84 (L): H 7.670 7.670 8.009 -0.339 RESID 85 (I): N 115.400 115.400 112.302 3.098 RESID 85 (I): HA 4.130 4.130 4.489 -0.359 RESID 85 (I): C 175.100 175.100 176.144 -1.044 RESID 85 (I): CA 61.400 61.400 61.788 -0.388 RESID 85 (I): CB 39.600 39.600 39.837 -0.237 RESID 85 (I): H 7.490 7.490 7.652 -0.162 N HA C CA CB H RESID 8 (S): 0.128 0.616 ----- -0.195 0.011 0.140 RESID 9 (P): ----- -0.003 -0.934 0.286 0.308 ----- RESID 10 (Q): -0.619 -0.328 -0.778 0.644 -0.440 -0.082 RESID 11 (Q): 0.222 -0.031 1.276 0.509 -0.005 -0.011 RESID 12 (I): 6.529 -0.277 -0.123 1.203 0.286 0.399 RESID 13 (R): -1.772 -0.203 -0.398 0.616 -1.679 0.179 RESID 14 (D): 0.694 -0.207 1.679 2.184 -0.560 0.014 RESID 15 (R): 2.258 -0.464 2.050 2.541 -0.623 0.337 RESID 16 (L): 0.688 -0.425 0.619 0.022 -1.042 -0.082 RESID 17 (L): -3.138 -0.060 0.146 -0.270 0.287 0.249 RESID 18 (Q): -2.595 0.103 -1.332 -0.489 1.347 -0.859 RESID 19 (A): 0.065 0.229 -0.899 -0.973 3.057 0.141 RESID 20 (I): 1.198 0.504 -0.886 0.437 2.033 0.025 RESID 21 (D): 3.168 -0.056 ----- -0.096 -0.392 0.078 RESID 22 (P): ----- 0.045 0.581 1.240 -0.239 ----- RESID 23 (Q): -3.299 0.277 -1.474 -2.225 -0.411 -0.114 RESID 24 (S): 0.211 -0.827 -0.490 2.791 -3.997 0.287 RESID 25 (N): -5.167 -0.317 0.596 -0.767 -1.263 0.949 RESID 26 (I): 4.513 -0.454 -0.362 2.343 -1.125 0.439 RESID 27 (R): 9.807 0.681 -0.268 -2.572 2.450 0.511 RESID 28 (N): -1.946 -0.007 -0.966 -0.147 0.656 -0.870 RESID 29 (M): 3.316 0.036 0.445 -1.443 -1.540 0.542 RESID 30 (V): 4.628 -0.400 2.666 2.782 0.255 0.080 RESID 31 (A): -1.519 -0.240 1.398 0.275 -0.638 -0.626 RESID 32 (V): -0.223 -0.463 0.784 3.265 -1.081 0.073 RESID 33 (L): -0.268 -0.307 1.488 1.559 -0.687 0.241 RESID 34 (E): 0.861 0.012 1.005 -0.154 -0.041 0.106 RESID 35 (V): 2.812 -0.243 1.078 1.075 -0.696 0.639 RESID 36 (I): -0.009 -0.290 -0.683 0.103 -0.271 0.906 RESID 37 (S): 1.336 0.105 1.910 1.679 0.139 0.330 RESID 38 (S): 0.742 -0.172 0.271 1.290 -0.784 0.704 RESID 39 (L): -1.019 0.070 -0.059 -0.175 1.079 -0.517 RESID 40 (E): -0.804 -0.387 1.170 0.159 1.119 -0.289 RESID 41 (K): 0.428 -0.290 0.411 1.135 0.528 -0.190 RESID 42 (Y): -2.374 0.038 ----- 0.030 -0.960 -0.156 RESID 43 (P): ----- 0.234 0.428 -0.134 -0.438 ----- RESID 44 (I): -1.557 0.412 -1.774 -0.847 2.948 0.344 RESID 45 (T): -4.293 -0.155 0.295 -0.070 0.740 -0.526 RESID 46 (K): -1.801 -0.141 -0.370 0.613 0.372 0.430 RESID 47 (E): -0.928 -0.042 1.471 2.040 -0.665 0.328 RESID 48 (A): 1.779 0.055 2.890 1.075 -1.151 0.192 RESID 49 (L): 0.543 -0.457 1.901 0.911 -0.297 0.250 RESID 50 (E): 3.440 -0.027 1.492 1.138 -0.173 -0.000 RESID 51 (E): -0.161 -0.116 0.548 0.921 0.365 -0.098 RESID 52 (T): -6.088 -0.186 0.214 0.637 2.572 -0.300 RESID 53 (R): -4.259 0.146 1.498 0.556 -0.351 0.195 RESID 54 (L): -2.390 -0.386 0.540 0.938 1.729 -0.300 RESID 55 (G): 0.376 ----- -0.312 0.076 ----- 0.184 RESID 56 (K): 0.455 -0.023 -0.431 0.704 0.363 -0.362 RESID 57 (L): -1.615 0.183 0.367 -0.297 1.687 0.325 RESID 58 (I): -0.625 -0.111 -0.202 0.359 -0.891 0.947 RESID 59 (N): 0.131 -0.127 0.157 0.268 -0.279 -0.200 RESID 60 (D): 0.360 -0.241 1.166 0.829 -1.520 0.577 RESID 61 (V): -2.627 -0.190 2.075 0.334 0.420 0.149 RESID 62 (R): 4.840 -0.656 0.324 1.008 -0.204 1.029 RESID 63 (K): -1.657 -0.346 -0.104 1.773 0.690 0.365 RESID 64 (K): -4.227 0.109 0.094 -2.040 0.499 -0.559 RESID 65 (T): 0.706 -0.035 1.156 0.731 -1.004 -0.743 RESID 66 (K): 2.455 0.009 0.382 0.273 -0.963 0.027 RESID 67 (N): -2.167 -0.054 -0.935 0.127 -0.915 -0.139 RESID 68 (E): 8.261 -0.201 2.502 0.562 -0.415 0.317 RESID 69 (E): 3.920 -0.343 1.585 2.263 -1.701 -0.210 RESID 70 (L): -0.801 -0.222 0.653 0.841 -1.159 -0.327 RESID 71 (A): 0.959 -0.166 1.839 1.409 -0.872 -0.247 RESID 72 (K): 3.115 -0.468 1.285 2.131 0.188 0.487 RESID 73 (R): -0.828 -0.209 1.616 0.438 2.078 -0.309 RESID 74 (A): -0.632 -0.425 -0.385 0.328 -1.224 0.797 RESID 75 (K): 0.109 -0.529 0.048 2.836 -0.480 0.430 RESID 76 (K): -1.307 -0.046 0.965 0.267 -0.101 -0.106 RESID 77 (L): 2.795 -0.345 -0.488 0.776 -0.324 -0.228 RESID 78 (L): -2.991 0.084 1.557 0.173 0.392 0.456 RESID 79 (R): 3.950 0.173 1.417 0.937 0.192 0.349 RESID 80 (S): 4.034 0.125 2.073 1.736 -0.699 0.661 RESID 81 (W): 6.052 -0.238 0.755 0.474 0.254 0.728 RESID 82 (Q): -2.246 0.029 0.300 -0.478 -0.181 -0.236 RESID 83 (K): -3.033 0.126 -0.144 -1.208 0.624 -0.622 RESID 84 (L): 0.087 -0.155 -0.714 0.041 -0.559 -0.339 RESID 85 (I): 3.098 -0.359 -1.044 -0.388 -0.237 -0.162 DATA CS_STAT_INFO N RMS: 2.961 ppm Count: 76 Average Difference: -0.329 +/- 2.962 ppm DATA CS_STAT_INFO HA RMS: 0.290 ppm Count: 80 Average Difference: 0.108 +/- 0.271 ppm DATA CS_STAT_INFO C RMS: 1.149 ppm Count: 76 Average Difference: -0.498 +/- 1.043 ppm DATA CS_STAT_INFO CA RMS: 1.240 ppm Count: 79 Average Difference: -0.555 +/- 1.116 ppm DATA CS_STAT_INFO CB RMS: 1.136 ppm Count: 78 Average Difference: 0.086 +/- 1.140 ppm DATA CS_STAT_INFO HN RMS: 0.436 ppm Count: 76 Average Difference: -0.096 +/- 0.428 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 7 (A): N 123.700 123.700 122.667 1.033 RESID 7 (A): HA 4.420 4.420 4.418 0.002 RESID 7 (A): C 176.700 176.700 175.401 1.299 RESID 7 (A): CA 51.600 51.600 51.712 -0.112 RESID 7 (A): CB 19.900 19.900 21.028 -1.128 RESID 7 (A): H 8.040 8.040 7.901 0.139 RESID 8 (S): N 117.100 117.100 116.484 0.616 RESID 8 (S): HA 4.750 4.750 4.176 0.574 RESID 8 (S): CA 56.000 56.000 56.716 -0.716 RESID 8 (S): CB 63.300 63.300 63.405 -0.105 RESID 8 (S): H 8.430 8.430 8.251 0.179 RESID 9 (P): HA 3.940 3.940 3.907 0.033 RESID 9 (P): C 177.400 177.400 178.411 -1.011 RESID 9 (P): CA 65.800 65.800 65.511 0.289 RESID 9 (P): CB 32.000 32.000 31.729 0.271 RESID 10 (Q): N 116.000 116.000 116.318 -0.318 RESID 10 (Q): HA 3.660 3.660 4.007 -0.347 RESID 10 (Q): C 177.500 177.500 178.206 -0.706 RESID 10 (Q): CA 60.300 60.300 59.576 0.724 RESID 10 (Q): CB 27.500 27.500 27.974 -0.474 RESID 10 (Q): H 8.350 8.350 8.447 -0.097 RESID 11 (Q): N 119.200 119.200 118.707 0.493 RESID 11 (Q): HA 4.080 4.080 4.110 -0.030 RESID 11 (Q): C 179.600 179.600 178.239 1.361 RESID 11 (Q): CA 58.900 58.900 58.379 0.521 RESID 11 (Q): CB 28.600 28.600 28.640 -0.040 RESID 11 (Q): H 7.680 7.680 7.664 0.016 RESID 12 (I): N 121.300 121.300 114.776 6.524 RESID 12 (I): HA 3.530 3.530 3.865 -0.335 RESID 12 (I): C 177.200 177.200 177.291 -0.091 RESID 12 (I): CA 65.300 65.300 63.737 1.563 RESID 12 (I): CB 37.400 37.400 37.061 0.339 RESID 12 (I): H 8.190 8.190 8.122 0.068 RESID 13 (R): N 120.200 120.200 122.207 -2.007 RESID 13 (R): HA 3.740 3.740 3.894 -0.154 RESID 13 (R): C 177.700 177.700 177.880 -0.180 RESID 13 (R): CA 60.300 60.300 59.983 0.317 RESID 13 (R): CB 28.200 28.200 30.024 -1.825 RESID 13 (R): H 8.320 8.320 8.104 0.216 RESID 14 (D): N 119.200 119.200 117.677 1.523 RESID 14 (D): HA 4.330 4.330 4.576 -0.246 RESID 14 (D): C 178.800 178.800 176.734 2.066 RESID 14 (D): CA 58.000 58.000 55.835 2.165 RESID 14 (D): CB 39.600 39.600 40.115 -0.515 RESID 14 (D): H 8.280 8.280 8.059 0.221 RESID 15 (R): N 120.400 120.400 118.479 1.921 RESID 15 (R): HA 3.970 3.970 4.390 -0.420 RESID 15 (R): C 179.300 179.300 177.148 2.152 RESID 15 (R): CA 59.200 59.200 56.349 2.851 RESID 15 (R): CB 30.000 30.000 31.816 -1.816 RESID 15 (R): H 7.980 7.980 7.507 0.473 RESID 16 (L): N 120.500 120.500 120.632 -0.132 RESID 16 (L): HA 3.970 3.970 4.317 -0.347 RESID 16 (L): C 178.500 178.500 177.515 0.985 RESID 16 (L): CA 58.100 58.100 58.097 0.003 RESID 16 (L): CB 41.200 41.200 42.271 -1.071 RESID 16 (L): H 8.210 8.210 8.395 -0.185 RESID 17 (L): N 116.100 116.100 119.180 -3.080 RESID 17 (L): HA 4.000 4.000 4.089 -0.089 RESID 17 (L): C 179.400 179.400 178.543 0.857 RESID 17 (L): CA 57.600 57.600 57.524 0.076 RESID 17 (L): CB 41.700 41.700 41.434 0.266 RESID 17 (L): H 8.310 8.310 8.381 -0.071 RESID 18 (Q): N 114.300 114.300 114.164 0.136 RESID 18 (Q): HA 4.240 4.240 4.180 0.060 RESID 18 (Q): C 176.700 176.700 176.849 -0.149 RESID 18 (Q): CA 57.000 57.000 56.552 0.448 RESID 18 (Q): CB 28.800 28.800 28.351 0.449 RESID 18 (Q): H 7.460 7.460 7.872 -0.412 RESID 19 (A): N 120.800 120.800 120.735 0.065 RESID 19 (A): HA 4.490 4.490 4.228 0.262 RESID 19 (A): C 176.000 176.000 177.605 -1.605 RESID 19 (A): CA 52.600 52.600 53.781 -1.181 RESID 19 (A): CB 22.100 22.100 19.591 2.509 RESID 19 (A): H 7.770 7.770 7.421 0.349 RESID 20 (I): N 113.500 113.500 111.950 1.550 RESID 20 (I): HA 5.200 5.200 4.674 0.526 RESID 20 (I): C 173.600 173.600 174.661 -1.061 RESID 20 (I): CA 59.200 59.200 58.965 0.235 RESID 20 (I): CB 41.800 41.800 39.737 2.063 RESID 20 (I): H 7.360 7.360 7.414 -0.054 RESID 21 (D): N 122.500 122.500 119.165 3.335 RESID 21 (D): HA 4.980 4.980 4.852 0.128 RESID 21 (D): CA 52.100 52.100 51.600 0.500 RESID 21 (D): CB 41.200 41.200 40.580 0.620 RESID 21 (D): H 8.530 8.530 8.371 0.159 RESID 22 (P): HA 4.450 4.450 4.372 0.078 RESID 22 (P): C 177.500 177.500 176.082 1.418 RESID 22 (P): CA 65.200 65.200 64.364 0.836 RESID 22 (P): CB 31.900 31.900 31.632 0.268 RESID 23 (Q): N 115.900 115.900 116.092 -0.192 RESID 23 (Q): HA 4.420 4.420 4.599 -0.179 RESID 23 (Q): C 174.800 174.800 175.642 -0.842 RESID 23 (Q): CA 55.400 55.400 56.293 -0.893 RESID 23 (Q): CB 28.700 28.700 31.787 -3.087 RESID 23 (Q): H 7.950 7.950 8.243 -0.293 RESID 24 (S): N 107.900 107.900 108.729 -0.829 RESID 24 (S): HA 3.730 3.730 4.691 -0.961 RESID 24 (S): C 173.200 173.200 174.219 -1.019 RESID 24 (S): CA 60.300 60.300 57.746 2.554 RESID 24 (S): CB 60.300 60.300 64.930 -4.630 RESID 24 (S): H 8.270 8.270 7.930 0.340 RESID 25 (N): N 117.000 117.000 122.432 -5.432 RESID 25 (N): HA 4.530 4.530 4.766 -0.236 RESID 25 (N): C 175.600 175.600 174.737 0.863 RESID 25 (N): CA 52.800 52.800 54.031 -1.231 RESID 25 (N): CB 38.500 38.500 39.258 -0.758 RESID 25 (N): H 8.500 8.500 8.299 0.201 RESID 26 (I): N 122.400 122.400 118.757 3.643 RESID 26 (I): HA 3.820 3.820 4.317 -0.497 RESID 26 (I): C 176.400 176.400 177.080 -0.680 RESID 26 (I): CA 63.600 63.600 62.086 1.514 RESID 26 (I): CB 38.600 38.600 38.421 0.179 RESID 26 (I): H 8.890 8.890 8.303 0.587 RESID 27 (R): N 127.600 127.600 118.494 9.106 RESID 27 (R): HA 4.530 4.530 3.935 0.595 RESID 27 (R): C 176.000 176.000 176.385 -0.385 RESID 27 (R): CA 56.500 56.500 58.982 -2.482 RESID 27 (R): CB 31.400 31.400 28.769 2.631 RESID 27 (R): H 9.070 9.070 8.688 0.382 RESID 28 (N): N 117.300 117.300 117.752 -0.452 RESID 28 (N): HA 4.930 4.930 4.988 -0.058 RESID 28 (N): C 174.300 174.300 175.332 -1.032 RESID 28 (N): CA 51.600 51.600 52.073 -0.473 RESID 28 (N): CB 39.000 39.000 38.978 0.022 RESID 28 (N): H 7.510 7.510 8.331 -0.821 RESID 29 (M): N 125.700 125.700 122.323 3.377 RESID 29 (M): HA 4.190 4.190 4.139 0.051 RESID 29 (M): C 177.300 177.300 176.980 0.320 RESID 29 (M): CA 57.600 57.600 59.199 -1.599 RESID 29 (M): CB 31.400 31.400 32.766 -1.366 RESID 29 (M): H 8.940 8.940 8.624 0.316 RESID 30 (V): N 118.600 118.600 115.043 3.557 RESID 30 (V): HA 3.520 3.520 3.803 -0.283 RESID 30 (V): C 178.800 178.800 177.089 1.711 RESID 30 (V): CA 66.900 66.900 64.857 2.043 RESID 30 (V): CB 31.500 31.500 30.828 0.672 RESID 30 (V): H 7.910 7.910 7.806 0.104 RESID 31 (A): N 120.600 120.600 121.974 -1.374 RESID 31 (A): HA 4.130 4.130 4.243 -0.113 RESID 31 (A): C 180.300 180.300 179.288 1.012 RESID 31 (A): CA 54.300 54.300 55.000 -0.700 RESID 31 (A): CB 18.900 18.900 18.503 0.397 RESID 31 (A): H 7.270 7.270 8.155 -0.885 RESID 32 (V): N 117.900 117.900 117.800 0.100 RESID 32 (V): HA 3.380 3.380 3.946 -0.566 RESID 32 (V): C 177.700 177.700 176.669 1.031 RESID 32 (V): CA 67.700 67.700 64.110 3.590 RESID 32 (V): CB 30.900 30.900 31.715 -0.815 RESID 32 (V): H 7.640 7.640 7.502 0.138 RESID 33 (L): N 119.900 119.900 120.309 -0.409 RESID 33 (L): HA 3.910 3.910 4.278 -0.368 RESID 33 (L): C 179.900 179.900 178.346 1.554 RESID 33 (L): CA 58.300 58.300 56.958 1.343 RESID 33 (L): CB 40.700 40.700 41.618 -0.918 RESID 33 (L): H 8.450 8.450 7.913 0.537 RESID 34 (E): N 121.200 121.200 120.888 0.312 RESID 34 (E): HA 4.060 4.060 4.021 0.039 RESID 34 (E): C 179.800 179.800 179.105 0.695 RESID 34 (E): CA 59.800 59.800 59.796 0.004 RESID 34 (E): CB 29.300 29.300 29.595 -0.295 RESID 34 (E): H 8.080 8.080 7.688 0.392 RESID 35 (V): N 122.400 122.400 119.817 2.583 RESID 35 (V): HA 3.600 3.600 3.872 -0.272 RESID 35 (V): C 177.900 177.900 177.197 0.703 RESID 35 (V): CA 67.100 67.100 65.724 1.376 RESID 35 (V): CB 30.900 30.900 31.519 -0.619 RESID 35 (V): H 8.060 8.060 7.465 0.595 RESID 36 (I): N 119.800 119.800 119.693 0.107 RESID 36 (I): HA 3.560 3.560 3.911 -0.351 RESID 36 (I): C 177.500 177.500 178.414 -0.914 RESID 36 (I): CA 64.200 64.200 63.952 0.248 RESID 36 (I): CB 36.300 36.300 36.442 -0.142 RESID 36 (I): H 8.420 8.420 7.254 1.166 RESID 37 (S): N 114.700 114.700 114.184 0.516 RESID 37 (S): HA 4.290 4.290 4.236 0.054 RESID 37 (S): C 177.300 177.300 175.696 1.604 RESID 37 (S): CA 61.900 61.900 60.524 1.376 RESID 37 (S): CB 63.100 63.100 63.165 -0.065 RESID 37 (S): H 8.430 8.430 8.039 0.391 RESID 38 (S): N 117.200 117.200 116.183 1.017 RESID 38 (S): HA 4.290 4.290 4.461 -0.171 RESID 38 (S): C 176.700 176.700 175.805 0.895 RESID 38 (S): CA 62.500 62.500 61.445 1.055 RESID 38 (S): CB 63.100 63.100 63.738 -0.638 RESID 38 (S): H 8.200 8.200 7.339 0.861 RESID 39 (L): N 121.600 121.600 121.119 0.481 RESID 39 (L): HA 4.370 4.370 4.297 0.073 RESID 39 (L): C 178.700 178.700 177.830 0.870 RESID 39 (L): CA 57.100 57.100 56.737 0.363 RESID 39 (L): CB 42.800 42.800 41.983 0.817 RESID 39 (L): H 8.150 8.150 8.310 -0.160 RESID 40 (E): N 118.600 118.600 116.652 1.948 RESID 40 (E): HA 3.900 3.900 4.203 -0.303 RESID 40 (E): C 178.100 178.100 177.433 0.667 RESID 40 (E): CA 58.700 58.700 58.410 0.290 RESID 40 (E): CB 30.300 30.300 29.434 0.866 RESID 40 (E): H 8.190 8.190 8.082 0.108 RESID 41 (K): N 116.300 116.300 115.923 0.377 RESID 41 (K): HA 4.230 4.230 4.365 -0.135 RESID 41 (K): C 175.800 175.800 176.716 -0.916 RESID 41 (K): CA 56.600 56.600 55.980 0.620 RESID 41 (K): CB 33.600 33.600 33.265 0.335 RESID 41 (K): H 7.440 7.440 7.549 -0.109 RESID 42 (Y): N 121.400 121.400 125.374 -3.974 RESID 42 (Y): HA 4.860 4.860 4.713 0.147 RESID 42 (Y): CA 55.400 55.400 55.677 -0.277 RESID 42 (Y): CB 39.600 39.600 39.235 0.365 RESID 42 (Y): H 7.730 7.730 7.916 -0.186 RESID 43 (P): HA 4.760 4.760 4.536 0.224 RESID 43 (P): C 175.800 175.800 175.588 0.212 RESID 43 (P): CA 62.500 62.500 62.428 0.072 RESID 43 (P): CB 30.300 30.300 30.700 -0.400 RESID 44 (I): N 124.000 124.000 125.236 -1.236 RESID 44 (I): HA 4.470 4.470 4.055 0.415 RESID 44 (I): C 174.300 174.300 176.128 -1.828 RESID 44 (I): CA 60.300 60.300 61.525 -1.225 RESID 44 (I): CB 40.700 40.700 37.782 2.918 RESID 44 (I): H 8.200 8.200 7.875 0.325 RESID 45 (T): N 112.200 112.200 117.786 -5.586 RESID 45 (T): HA 4.530 4.530 4.692 -0.162 RESID 45 (T): C 175.100 175.100 175.109 -0.009 RESID 45 (T): CA 59.800 59.800 59.791 0.009 RESID 45 (T): CB 72.300 72.300 71.501 0.799 RESID 45 (T): H 7.330 7.330 7.842 -0.512 RESID 46 (K): N 121.500 121.500 124.283 -2.783 RESID 46 (K): HA 3.740 3.740 3.871 -0.131 RESID 46 (K): C 178.200 178.200 178.394 -0.194 RESID 46 (K): CA 60.000 60.000 59.525 0.475 RESID 46 (K): CB 32.500 32.500 32.058 0.442 RESID 46 (K): H 9.090 9.090 8.771 0.319 RESID 47 (E): N 118.400 118.400 118.798 -0.398 RESID 47 (E): HA 4.020 4.020 4.074 -0.054 RESID 47 (E): C 179.000 179.000 177.481 1.519 RESID 47 (E): CA 60.800 60.800 59.099 1.700 RESID 47 (E): CB 28.700 28.700 29.323 -0.623 RESID 47 (E): H 9.010 9.010 8.725 0.285 RESID 48 (A): N 122.300 122.300 120.248 2.052 RESID 48 (A): HA 4.270 4.270 4.408 -0.138 RESID 48 (A): C 181.900 181.900 179.384 2.516 RESID 48 (A): CA 54.900 54.900 53.609 1.291 RESID 48 (A): CB 18.800 18.800 19.540 -0.740 RESID 48 (A): H 7.860 7.860 7.480 0.380 RESID 49 (L): N 122.200 122.200 122.086 0.114 RESID 49 (L): HA 3.580 3.580 4.030 -0.450 RESID 49 (L): C 179.800 179.800 178.097 1.703 RESID 49 (L): CA 58.700 58.700 57.761 0.939 RESID 49 (L): CB 41.300 41.300 41.457 -0.157 RESID 49 (L): H 8.260 8.260 7.940 0.320 RESID 50 (E): N 120.400 120.400 117.311 3.089 RESID 50 (E): HA 4.040 4.040 4.004 0.036 RESID 50 (E): C 178.900 178.900 178.693 0.207 RESID 50 (E): CA 59.200 59.200 58.971 0.229 RESID 50 (E): CB 29.200 29.200 29.101 0.099 RESID 50 (E): H 8.120 8.120 8.212 -0.092 RESID 51 (E): N 118.500 118.500 119.368 -0.868 RESID 51 (E): HA 4.050 4.050 4.126 -0.076 RESID 51 (E): C 178.800 178.800 177.941 0.859 RESID 51 (E): CA 59.200 59.200 58.595 0.605 RESID 51 (E): CB 30.300 30.300 29.505 0.795 RESID 51 (E): H 8.200 8.200 8.392 -0.192 RESID 52 (T): N 104.700 104.700 110.292 -5.592 RESID 52 (T): HA 4.090 4.090 4.290 -0.200 RESID 52 (T): C 175.400 175.400 175.202 0.198 RESID 52 (T): CA 63.100 63.100 62.207 0.893 RESID 52 (T): CB 71.800 71.800 69.126 2.674 RESID 52 (T): H 7.840 7.840 8.058 -0.218 RESID 53 (R): N 114.400 114.400 119.076 -4.676 RESID 53 (R): HA 4.110 4.110 3.947 0.163 RESID 53 (R): C 177.200 177.200 176.080 1.120 RESID 53 (R): CA 57.300 57.300 56.589 0.711 RESID 53 (R): CB 27.500 27.500 27.698 -0.198 RESID 53 (R): H 7.680 7.680 7.508 0.172 RESID 54 (L): N 117.200 117.200 118.692 -1.492 RESID 54 (L): HA 3.810 3.810 4.079 -0.269 RESID 54 (L): C 178.200 178.200 178.283 -0.083 RESID 54 (L): CA 58.700 58.700 57.772 0.928 RESID 54 (L): CB 43.400 43.400 41.447 1.952 RESID 54 (L): H 7.460 7.460 7.609 -0.149 RESID 55 (G): N 105.900 105.900 106.389 -0.489 RESID 55 (G): C 175.500 175.500 175.625 -0.125 RESID 55 (G): CA 47.200 47.200 47.137 0.063 RESID 55 (G): H 8.650 8.650 8.508 0.142 RESID 56 (K): N 123.300 123.300 121.009 2.291 RESID 56 (K): HA 4.110 4.110 4.140 -0.030 RESID 56 (K): C 178.300 178.300 178.002 0.298 RESID 56 (K): CA 59.200 59.200 58.468 0.732 RESID 56 (K): CB 32.500 32.500 32.400 0.100 RESID 56 (K): H 7.210 7.210 7.484 -0.274 RESID 57 (L): N 117.700 117.700 120.663 -2.963 RESID 57 (L): HA 4.180 4.180 4.155 0.025 RESID 57 (L): C 179.600 179.600 178.219 1.381 RESID 57 (L): CA 57.700 57.700 57.531 0.169 RESID 57 (L): CB 43.400 43.400 42.501 0.899 RESID 57 (L): H 7.900 7.900 7.487 0.413 RESID 58 (I): N 116.600 116.600 119.071 -2.471 RESID 58 (I): HA 3.680 3.680 3.815 -0.135 RESID 58 (I): C 177.900 177.900 177.509 0.391 RESID 58 (I): CA 63.100 63.100 63.590 -0.490 RESID 58 (I): CB 35.800 35.800 37.056 -1.256 RESID 58 (I): H 8.640 8.640 8.063 0.577 RESID 59 (N): N 119.600 119.600 117.405 2.195 RESID 59 (N): HA 4.370 4.370 4.687 -0.317 RESID 59 (N): C 176.700 176.700 175.225 1.475 RESID 59 (N): CA 57.000 57.000 54.747 2.253 RESID 59 (N): CB 38.500 38.500 37.779 0.721 RESID 59 (N): H 8.120 8.120 8.679 -0.559 RESID 60 (D): N 119.600 119.600 119.763 -0.163 RESID 60 (D): HA 4.380 4.380 4.741 -0.361 RESID 60 (D): C 179.400 179.400 178.604 0.796 RESID 60 (D): CA 57.600 57.600 56.404 1.196 RESID 60 (D): CB 39.600 39.600 43.028 -3.428 RESID 60 (D): H 8.490 8.490 7.495 0.995 RESID 61 (V): N 118.700 118.700 123.920 -5.220 RESID 61 (V): HA 3.750 3.750 3.903 -0.153 RESID 61 (V): C 179.000 179.000 176.576 2.424 RESID 61 (V): CA 65.800 65.800 65.078 0.722 RESID 61 (V): CB 32.500 32.500 32.283 0.217 RESID 61 (V): H 7.930 7.930 8.298 -0.368 RESID 62 (R): N 120.900 120.900 118.080 2.820 RESID 62 (R): HA 3.650 3.650 4.121 -0.471 RESID 62 (R): C 177.100 177.100 176.940 0.160 RESID 62 (R): CA 59.200 59.200 57.846 1.354 RESID 62 (R): CB 29.800 29.800 29.793 0.007 RESID 62 (R): H 8.620 8.620 7.782 0.838 RESID 63 (K): N 115.700 115.700 117.048 -1.348 RESID 63 (K): HA 3.930 3.930 4.322 -0.392 RESID 63 (K): C 177.600 177.600 177.101 0.499 RESID 63 (K): CA 59.200 59.200 56.734 2.466 RESID 63 (K): CB 33.000 33.000 32.869 0.131 RESID 63 (K): H 7.940 7.940 7.566 0.374 RESID 64 (K): N 115.300 115.300 118.973 -3.673 RESID 64 (K): HA 4.430 4.430 4.445 -0.015 RESID 64 (K): C 176.900 176.900 176.476 0.424 RESID 64 (K): CA 55.400 55.400 56.743 -1.343 RESID 64 (K): CB 34.100 34.100 34.866 -0.766 RESID 64 (K): H 7.130 7.130 7.584 -0.454 RESID 65 (T): N 113.500 113.500 113.462 0.038 RESID 65 (T): HA 4.520 4.520 4.553 -0.033 RESID 65 (T): C 173.200 173.200 173.013 0.187 RESID 65 (T): CA 62.000 62.000 61.247 0.753 RESID 65 (T): CB 69.600 69.600 70.159 -0.559 RESID 65 (T): H 7.250 7.250 7.591 -0.341 RESID 66 (K): N 125.700 125.700 122.597 3.103 RESID 66 (K): HA 4.510 4.510 4.585 -0.075 RESID 66 (K): C 175.900 175.900 175.222 0.678 RESID 66 (K): CA 55.400 55.400 55.162 0.238 RESID 66 (K): CB 32.000 32.000 32.647 -0.647 RESID 66 (K): H 8.500 8.500 8.458 0.042 RESID 67 (N): N 122.100 122.100 123.760 -1.660 RESID 67 (N): HA 4.690 4.690 4.571 0.119 RESID 67 (N): C 174.400 174.400 176.055 -1.655 RESID 67 (N): CA 53.200 53.200 53.090 0.110 RESID 67 (N): CB 39.000 39.000 38.889 0.111 RESID 67 (N): H 8.570 8.570 8.539 0.031 RESID 68 (E): N 128.400 128.400 125.591 2.809 RESID 68 (E): HA 3.990 3.990 3.999 -0.009 RESID 68 (E): C 178.500 178.500 177.835 0.665 RESID 68 (E): CA 59.300 59.300 59.300 -0.000 RESID 68 (E): CB 29.800 29.800 29.608 0.192 RESID 68 (E): H 8.850 8.850 9.057 -0.207 RESID 69 (E): N 120.300 120.300 118.349 1.951 RESID 69 (E): HA 4.030 4.030 4.356 -0.326 RESID 69 (E): C 179.000 179.000 178.130 0.870 RESID 69 (E): CA 59.200 59.200 57.087 2.113 RESID 69 (E): CB 29.200 29.200 29.800 -0.600 RESID 69 (E): H 8.190 8.190 8.168 0.022 RESID 70 (L): N 121.300 121.300 122.195 -0.895 RESID 70 (L): HA 3.870 3.870 4.088 -0.217 RESID 70 (L): C 178.500 178.500 178.434 0.066 RESID 70 (L): CA 58.200 58.200 57.244 0.956 RESID 70 (L): CB 40.700 40.700 41.828 -1.128 RESID 70 (L): H 8.120 8.120 7.554 0.566 RESID 71 (A): N 121.000 121.000 120.540 0.460 RESID 71 (A): HA 3.740 3.740 3.870 -0.130 RESID 71 (A): C 180.100 180.100 178.464 1.636 RESID 71 (A): CA 56.500 56.500 55.669 0.831 RESID 71 (A): CB 17.700 17.700 18.471 -0.771 RESID 71 (A): H 8.330 8.330 8.707 -0.377 RESID 72 (K): N 118.200 118.200 115.690 2.510 RESID 72 (K): HA 3.960 3.960 4.428 -0.468 RESID 72 (K): C 179.800 179.800 178.698 1.102 RESID 72 (K): CA 59.800 59.800 57.514 2.285 RESID 72 (K): CB 32.500 32.500 32.201 0.299 RESID 72 (K): H 8.150 8.150 7.596 0.554 RESID 73 (R): N 120.600 120.600 121.031 -0.431 RESID 73 (R): HA 3.990 3.990 4.196 -0.206 RESID 73 (R): C 180.100 180.100 177.987 2.113 RESID 73 (R): CA 59.300 59.300 58.721 0.579 RESID 73 (R): CB 32.000 32.000 30.491 1.509 RESID 73 (R): H 8.140 8.140 8.221 -0.081 RESID 74 (A): N 121.700 121.700 122.234 -0.534 RESID 74 (A): HA 3.780 3.780 4.048 -0.268 RESID 74 (A): C 178.100 178.100 179.323 -1.223 RESID 74 (A): CA 54.900 54.900 55.429 -0.529 RESID 74 (A): CB 17.200 17.200 18.132 -0.932 RESID 74 (A): H 8.970 8.970 8.310 0.660 RESID 75 (K): N 117.900 117.900 116.655 1.245 RESID 75 (K): HA 3.740 3.740 4.165 -0.425 RESID 75 (K): C 178.300 178.300 177.742 0.558 RESID 75 (K): CA 60.300 60.300 57.797 2.503 RESID 75 (K): CB 32.500 32.500 32.118 0.382 RESID 75 (K): H 8.200 8.200 8.482 -0.282 RESID 76 (K): N 118.800 118.800 119.625 -0.825 RESID 76 (K): HA 3.890 3.890 4.145 -0.255 RESID 76 (K): C 179.200 179.200 178.989 0.211 RESID 76 (K): CA 59.800 59.800 58.511 1.289 RESID 76 (K): CB 32.400 32.400 32.616 -0.216 RESID 76 (K): H 7.630 7.630 7.452 0.178 RESID 77 (L): N 121.400 121.400 121.588 -0.188 RESID 77 (L): HA 3.630 3.630 3.738 -0.108 RESID 77 (L): C 178.200 178.200 179.092 -0.892 RESID 77 (L): CA 57.600 57.600 57.452 0.148 RESID 77 (L): CB 41.800 41.800 42.005 -0.205 RESID 77 (L): H 7.430 7.430 8.386 -0.957 RESID 78 (L): N 117.600 117.600 119.293 -1.693 RESID 78 (L): HA 3.760 3.760 3.856 -0.096 RESID 78 (L): C 180.300 180.300 178.359 1.941 RESID 78 (L): CA 58.100 58.100 57.816 0.284 RESID 78 (L): CB 41.200 41.200 40.828 0.372 RESID 78 (L): H 7.960 7.960 8.530 -0.570 RESID 79 (R): N 119.800 119.800 117.025 2.775 RESID 79 (R): HA 4.110 4.110 3.971 0.139 RESID 79 (R): C 179.500 179.500 178.505 0.995 RESID 79 (R): CA 59.200 59.200 58.324 0.876 RESID 79 (R): CB 29.700 29.700 29.687 0.013 RESID 79 (R): H 8.110 8.110 7.466 0.644 RESID 80 (S): N 117.800 117.800 114.851 2.949 RESID 80 (S): HA 4.310 4.310 4.117 0.193 RESID 80 (S): C 177.000 177.000 174.763 2.237 RESID 80 (S): CA 61.500 61.500 60.109 1.391 RESID 80 (S): CB 62.500 62.500 62.984 -0.484 RESID 80 (S): H 7.870 7.870 7.395 0.475 RESID 81 (W): N 123.300 123.300 116.895 6.405 RESID 81 (W): HA 4.810 4.810 5.013 -0.203 RESID 81 (W): C 178.200 178.200 177.500 0.700 RESID 81 (W): CA 56.500 56.500 56.436 0.064 RESID 81 (W): CB 29.200 29.200 28.424 0.776 RESID 81 (W): H 8.010 8.010 7.184 0.826 RESID 82 (Q): N 120.400 120.400 122.796 -2.396 RESID 82 (Q): HA 4.080 4.080 3.994 0.086 RESID 82 (Q): C 177.600 177.600 177.354 0.246 RESID 82 (Q): CA 59.200 59.200 59.584 -0.384 RESID 82 (Q): CB 28.200 28.200 27.969 0.231 RESID 82 (Q): H 8.080 8.080 8.219 -0.139 RESID 83 (K): N 115.600 115.600 118.195 -2.595 RESID 83 (K): HA 4.220 4.220 4.158 0.062 RESID 83 (K): C 177.400 177.400 177.628 -0.228 RESID 83 (K): CA 57.600 57.600 58.415 -0.815 RESID 83 (K): CB 32.500 32.500 31.567 0.933 RESID 83 (K): H 7.770 7.770 8.199 -0.429 RESID 84 (L): N 117.900 117.900 118.146 -0.246 RESID 84 (L): HA 4.280 4.280 4.508 -0.228 RESID 84 (L): C 177.500 177.500 178.816 -1.316 RESID 84 (L): CA 56.000 56.000 56.044 -0.044 RESID 84 (L): CB 42.900 42.900 43.102 -0.202 RESID 84 (L): H 7.670 7.670 7.874 -0.204 RESID 85 (I): N 115.400 115.400 112.992 2.408 RESID 85 (I): HA 4.130 4.130 4.275 -0.145 RESID 85 (I): C 175.100 175.100 176.822 -1.722 RESID 85 (I): CA 61.400 61.400 61.836 -0.436 RESID 85 (I): CB 39.600 39.600 38.600 1.000 RESID 85 (I): H 7.490 7.490 7.644 -0.154 N HA C CA CB H RESID 8 (S): 0.616 0.574 ----- -0.716 -0.105 0.179 RESID 9 (P): ----- 0.033 -1.011 0.289 0.271 ----- RESID 10 (Q): -0.318 -0.347 -0.706 0.724 -0.474 -0.097 RESID 11 (Q): 0.493 -0.030 1.361 0.521 -0.040 0.016 RESID 12 (I): 6.524 -0.335 -0.091 1.563 0.339 0.068 RESID 13 (R): -2.007 -0.154 -0.180 0.317 -1.825 0.216 RESID 14 (D): 1.523 -0.246 2.066 2.165 -0.515 0.221 RESID 15 (R): 1.921 -0.420 2.152 2.851 -1.816 0.473 RESID 16 (L): -0.132 -0.347 0.985 0.003 -1.071 -0.185 RESID 17 (L): -3.080 -0.089 0.857 0.076 0.266 -0.071 RESID 18 (Q): 0.136 0.060 -0.149 0.448 0.449 -0.412 RESID 19 (A): 0.065 0.262 -1.605 -1.181 2.509 0.349 RESID 20 (I): 1.550 0.526 -1.061 0.235 2.063 -0.054 RESID 21 (D): 3.335 0.128 ----- 0.500 0.620 0.159 RESID 22 (P): ----- 0.078 1.418 0.836 0.268 ----- RESID 23 (Q): -0.192 -0.179 -0.842 -0.893 -3.087 -0.293 RESID 24 (S): -0.829 -0.961 -1.019 2.554 -4.630 0.340 RESID 25 (N): -5.432 -0.236 0.863 -1.231 -0.758 0.201 RESID 26 (I): 3.643 -0.497 -0.680 1.514 0.179 0.587 RESID 27 (R): 9.106 0.595 -0.385 -2.482 2.631 0.382 RESID 28 (N): -0.452 -0.058 -1.032 -0.473 0.022 -0.821 RESID 29 (M): 3.377 0.051 0.320 -1.599 -1.366 0.316 RESID 30 (V): 3.557 -0.283 1.711 2.043 0.672 0.104 RESID 31 (A): -1.374 -0.113 1.012 -0.700 0.397 -0.885 RESID 32 (V): 0.100 -0.566 1.031 3.590 -0.815 0.138 RESID 33 (L): -0.409 -0.368 1.554 1.343 -0.918 0.537 RESID 34 (E): 0.312 0.039 0.695 0.004 -0.295 0.392 RESID 35 (V): 2.583 -0.272 0.703 1.376 -0.619 0.595 RESID 36 (I): 0.107 -0.351 -0.914 0.248 -0.142 1.166 RESID 37 (S): 0.516 0.054 1.604 1.376 -0.065 0.391 RESID 38 (S): 1.017 -0.171 0.895 1.055 -0.638 0.861 RESID 39 (L): 0.481 0.073 0.870 0.363 0.817 -0.160 RESID 40 (E): 1.948 -0.303 0.667 0.290 0.866 0.108 RESID 41 (K): 0.377 -0.135 -0.916 0.620 0.335 -0.109 RESID 42 (Y): -3.974 0.147 ----- -0.277 0.365 -0.186 RESID 43 (P): ----- 0.224 0.212 0.072 -0.400 ----- RESID 44 (I): -1.236 0.415 -1.828 -1.225 2.918 0.325 RESID 45 (T): -5.586 -0.162 -0.009 0.009 0.799 -0.512 RESID 46 (K): -2.783 -0.131 -0.194 0.475 0.442 0.319 RESID 47 (E): -0.398 -0.054 1.519 1.700 -0.623 0.285 RESID 48 (A): 2.052 -0.138 2.516 1.291 -0.740 0.380 RESID 49 (L): 0.114 -0.450 1.703 0.939 -0.157 0.320 RESID 50 (E): 3.089 0.036 0.207 0.229 0.099 -0.092 RESID 51 (E): -0.868 -0.076 0.859 0.605 0.795 -0.192 RESID 52 (T): -5.592 -0.200 0.198 0.893 2.674 -0.218 RESID 53 (R): -4.676 0.163 1.120 0.711 -0.198 0.172 RESID 54 (L): -1.492 -0.269 -0.083 0.928 1.952 -0.149 RESID 55 (G): -0.489 ----- -0.125 0.063 ----- 0.142 RESID 56 (K): 2.291 -0.030 0.298 0.732 0.100 -0.274 RESID 57 (L): -2.963 0.025 1.381 0.169 0.899 0.413 RESID 58 (I): -2.471 -0.135 0.391 -0.490 -1.256 0.577 RESID 59 (N): 2.195 -0.317 1.475 2.253 0.721 -0.559 RESID 60 (D): -0.163 -0.361 0.796 1.196 -3.428 0.995 RESID 61 (V): -5.220 -0.153 2.424 0.722 0.217 -0.368 RESID 62 (R): 2.820 -0.471 0.160 1.354 0.007 0.838 RESID 63 (K): -1.348 -0.392 0.499 2.466 0.131 0.374 RESID 64 (K): -3.673 -0.015 0.424 -1.343 -0.766 -0.454 RESID 65 (T): 0.038 -0.033 0.187 0.753 -0.559 -0.341 RESID 66 (K): 3.103 -0.075 0.678 0.238 -0.647 0.042 RESID 67 (N): -1.660 0.119 -1.655 0.110 0.111 0.031 RESID 68 (E): 2.809 -0.009 0.665 -0.000 0.192 -0.207 RESID 69 (E): 1.951 -0.326 0.870 2.113 -0.600 0.022 RESID 70 (L): -0.895 -0.217 0.066 0.956 -1.128 0.566 RESID 71 (A): 0.460 -0.130 1.636 0.831 -0.771 -0.377 RESID 72 (K): 2.510 -0.468 1.102 2.285 0.299 0.554 RESID 73 (R): -0.431 -0.206 2.113 0.579 1.509 -0.081 RESID 74 (A): -0.534 -0.268 -1.223 -0.529 -0.932 0.660 RESID 75 (K): 1.245 -0.425 0.558 2.503 0.382 -0.282 RESID 76 (K): -0.825 -0.255 0.211 1.289 -0.216 0.178 RESID 77 (L): -0.188 -0.108 -0.892 0.148 -0.205 -0.957 RESID 78 (L): -1.693 -0.096 1.941 0.284 0.372 -0.570 RESID 79 (R): 2.775 0.139 0.995 0.876 0.013 0.644 RESID 80 (S): 2.949 0.193 2.237 1.391 -0.484 0.475 RESID 81 (W): 6.405 -0.203 0.700 0.064 0.776 0.826 RESID 82 (Q): -2.396 0.086 0.246 -0.384 0.231 -0.139 RESID 83 (K): -2.595 0.062 -0.228 -0.815 0.933 -0.429 RESID 84 (L): -0.246 -0.228 -1.316 -0.044 -0.202 -0.204 RESID 85 (I): 2.408 -0.145 -1.722 -0.436 1.000 -0.154 DATA CS_STAT_INFO N RMS: 2.708 ppm Count: 76 Average Difference: -0.196 +/- 2.719 ppm DATA CS_STAT_INFO HA RMS: 0.279 ppm Count: 80 Average Difference: 0.106 +/- 0.260 ppm DATA CS_STAT_INFO C RMS: 1.143 ppm Count: 76 Average Difference: -0.429 +/- 1.066 ppm DATA CS_STAT_INFO CA RMS: 1.212 ppm Count: 79 Average Difference: -0.547 +/- 1.088 ppm DATA CS_STAT_INFO CB RMS: 1.203 ppm Count: 78 Average Difference: 0.038 +/- 1.210 ppm DATA CS_STAT_INFO HN RMS: 0.437 ppm Count: 76 Average Difference: -0.095 +/- 0.430 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 7 (A): N 123.700 123.700 123.107 0.593 RESID 7 (A): HA 4.420 4.420 4.540 -0.120 RESID 7 (A): C 176.700 176.700 175.483 1.217 RESID 7 (A): CA 51.600 51.600 51.774 -0.174 RESID 7 (A): CB 19.900 19.900 20.974 -1.074 RESID 7 (A): H 8.040 8.040 7.952 0.088 RESID 8 (S): N 117.100 117.100 117.103 -0.003 RESID 8 (S): HA 4.750 4.750 4.179 0.571 RESID 8 (S): CA 56.000 56.000 56.427 -0.427 RESID 8 (S): CB 63.300 63.300 63.533 -0.233 RESID 8 (S): H 8.430 8.430 8.353 0.077 RESID 9 (P): HA 3.940 3.940 4.007 -0.067 RESID 9 (P): C 177.400 177.400 177.916 -0.516 RESID 9 (P): CA 65.800 65.800 65.303 0.497 RESID 9 (P): CB 32.000 32.000 31.655 0.345 RESID 10 (Q): N 116.000 116.000 116.582 -0.582 RESID 10 (Q): HA 3.660 3.660 4.047 -0.387 RESID 10 (Q): C 177.500 177.500 178.140 -0.640 RESID 10 (Q): CA 60.300 60.300 59.319 0.981 RESID 10 (Q): CB 27.500 27.500 27.700 -0.200 RESID 10 (Q): H 8.350 8.350 8.543 -0.193 RESID 11 (Q): N 119.200 119.200 118.547 0.653 RESID 11 (Q): HA 4.080 4.080 4.106 -0.026 RESID 11 (Q): C 179.600 179.600 177.861 1.739 RESID 11 (Q): CA 58.900 58.900 58.567 0.333 RESID 11 (Q): CB 28.600 28.600 28.911 -0.311 RESID 11 (Q): H 7.680 7.680 7.673 0.007 RESID 12 (I): N 121.300 121.300 113.462 7.838 RESID 12 (I): HA 3.530 3.530 4.059 -0.529 RESID 12 (I): C 177.200 177.200 177.434 -0.234 RESID 12 (I): CA 65.300 65.300 63.114 2.186 RESID 12 (I): CB 37.400 37.400 37.629 -0.229 RESID 12 (I): H 8.190 8.190 7.895 0.295 RESID 13 (R): N 120.200 120.200 122.486 -2.286 RESID 13 (R): HA 3.740 3.740 3.900 -0.160 RESID 13 (R): C 177.700 177.700 177.754 -0.054 RESID 13 (R): CA 60.300 60.300 59.991 0.309 RESID 13 (R): CB 28.200 28.200 29.997 -1.797 RESID 13 (R): H 8.320 8.320 8.003 0.317 RESID 14 (D): N 119.200 119.200 117.679 1.521 RESID 14 (D): HA 4.330 4.330 4.593 -0.263 RESID 14 (D): C 178.800 178.800 176.845 1.955 RESID 14 (D): CA 58.000 58.000 55.704 2.296 RESID 14 (D): CB 39.600 39.600 40.042 -0.443 RESID 14 (D): H 8.280 8.280 8.064 0.216 RESID 15 (R): N 120.400 120.400 118.546 1.854 RESID 15 (R): HA 3.970 3.970 4.406 -0.436 RESID 15 (R): C 179.300 179.300 177.831 1.469 RESID 15 (R): CA 59.200 59.200 57.328 1.872 RESID 15 (R): CB 30.000 30.000 31.786 -1.786 RESID 15 (R): H 7.980 7.980 7.445 0.535 RESID 16 (L): N 120.500 120.500 121.269 -0.769 RESID 16 (L): HA 3.970 3.970 4.271 -0.301 RESID 16 (L): C 178.500 178.500 178.057 0.443 RESID 16 (L): CA 58.100 58.100 58.260 -0.160 RESID 16 (L): CB 41.200 41.200 41.994 -0.794 RESID 16 (L): H 8.210 8.210 8.449 -0.239 RESID 17 (L): N 116.100 116.100 119.376 -3.276 RESID 17 (L): HA 4.000 4.000 4.068 -0.068 RESID 17 (L): C 179.400 179.400 178.534 0.866 RESID 17 (L): CA 57.600 57.600 57.577 0.023 RESID 17 (L): CB 41.700 41.700 41.302 0.398 RESID 17 (L): H 8.310 8.310 8.406 -0.096 RESID 18 (Q): N 114.300 114.300 115.317 -1.017 RESID 18 (Q): HA 4.240 4.240 4.178 0.062 RESID 18 (Q): C 176.700 176.700 177.415 -0.715 RESID 18 (Q): CA 57.000 57.000 57.076 -0.076 RESID 18 (Q): CB 28.800 28.800 28.654 0.146 RESID 18 (Q): H 7.460 7.460 7.897 -0.437 RESID 19 (A): N 120.800 120.800 120.560 0.240 RESID 19 (A): HA 4.490 4.490 4.236 0.254 RESID 19 (A): C 176.000 176.000 177.957 -1.957 RESID 19 (A): CA 52.600 52.600 53.816 -1.216 RESID 19 (A): CB 22.100 22.100 19.467 2.633 RESID 19 (A): H 7.770 7.770 7.769 0.001 RESID 20 (I): N 113.500 113.500 112.741 0.759 RESID 20 (I): HA 5.200 5.200 4.503 0.697 RESID 20 (I): C 173.600 173.600 174.913 -1.313 RESID 20 (I): CA 59.200 59.200 59.669 -0.469 RESID 20 (I): CB 41.800 41.800 39.573 2.227 RESID 20 (I): H 7.360 7.360 7.551 -0.191 RESID 21 (D): N 122.500 122.500 119.298 3.202 RESID 21 (D): HA 4.980 4.980 4.773 0.207 RESID 21 (D): CA 52.100 52.100 51.902 0.198 RESID 21 (D): CB 41.200 41.200 40.348 0.852 RESID 21 (D): H 8.530 8.530 8.268 0.262 RESID 22 (P): HA 4.450 4.450 4.455 -0.005 RESID 22 (P): C 177.500 177.500 176.273 1.227 RESID 22 (P): CA 65.200 65.200 64.288 0.912 RESID 22 (P): CB 31.900 31.900 31.368 0.532 RESID 23 (Q): N 115.900 115.900 116.325 -0.425 RESID 23 (Q): HA 4.420 4.420 4.648 -0.228 RESID 23 (Q): C 174.800 174.800 175.593 -0.793 RESID 23 (Q): CA 55.400 55.400 55.609 -0.209 RESID 23 (Q): CB 28.700 28.700 31.590 -2.890 RESID 23 (Q): H 7.950 7.950 8.057 -0.107 RESID 24 (S): N 107.900 107.900 111.516 -3.616 RESID 24 (S): HA 3.730 3.730 4.696 -0.966 RESID 24 (S): C 173.200 173.200 174.073 -0.873 RESID 24 (S): CA 60.300 60.300 57.644 2.656 RESID 24 (S): CB 60.300 60.300 64.641 -4.341 RESID 24 (S): H 8.270 8.270 8.190 0.080 RESID 25 (N): N 117.000 117.000 121.793 -4.793 RESID 25 (N): HA 4.530 4.530 4.791 -0.261 RESID 25 (N): C 175.600 175.600 174.941 0.659 RESID 25 (N): CA 52.800 52.800 53.543 -0.743 RESID 25 (N): CB 38.500 38.500 39.559 -1.059 RESID 25 (N): H 8.500 8.500 8.212 0.288 RESID 26 (I): N 122.400 122.400 119.388 3.012 RESID 26 (I): HA 3.820 3.820 4.214 -0.394 RESID 26 (I): C 176.400 176.400 176.816 -0.416 RESID 26 (I): CA 63.600 63.600 62.615 0.984 RESID 26 (I): CB 38.600 38.600 39.191 -0.591 RESID 26 (I): H 8.890 8.890 8.402 0.488 RESID 27 (R): N 127.600 127.600 118.041 9.559 RESID 27 (R): HA 4.530 4.530 3.898 0.632 RESID 27 (R): C 176.000 176.000 176.723 -0.723 RESID 27 (R): CA 56.500 56.500 58.904 -2.404 RESID 27 (R): CB 31.400 31.400 28.774 2.626 RESID 27 (R): H 9.070 9.070 8.511 0.559 RESID 28 (N): N 117.300 117.300 118.712 -1.412 RESID 28 (N): HA 4.930 4.930 4.956 -0.026 RESID 28 (N): C 174.300 174.300 175.004 -0.704 RESID 28 (N): CA 51.600 51.600 51.793 -0.193 RESID 28 (N): CB 39.000 39.000 38.527 0.473 RESID 28 (N): H 7.510 7.510 8.380 -0.870 RESID 29 (M): N 125.700 125.700 122.789 2.911 RESID 29 (M): HA 4.190 4.190 4.115 0.075 RESID 29 (M): C 177.300 177.300 177.361 -0.061 RESID 29 (M): CA 57.600 57.600 59.166 -1.566 RESID 29 (M): CB 31.400 31.400 32.711 -1.311 RESID 29 (M): H 8.940 8.940 8.730 0.210 RESID 30 (V): N 118.600 118.600 118.885 -0.285 RESID 30 (V): HA 3.520 3.520 3.698 -0.178 RESID 30 (V): C 178.800 178.800 176.814 1.986 RESID 30 (V): CA 66.900 66.900 65.372 1.528 RESID 30 (V): CB 31.500 31.500 31.349 0.152 RESID 30 (V): H 7.910 7.910 8.118 -0.208 RESID 31 (A): N 120.600 120.600 120.811 -0.211 RESID 31 (A): HA 4.130 4.130 4.266 -0.136 RESID 31 (A): C 180.300 180.300 179.417 0.883 RESID 31 (A): CA 54.300 54.300 54.796 -0.496 RESID 31 (A): CB 18.900 18.900 18.557 0.343 RESID 31 (A): H 7.270 7.270 8.048 -0.778 RESID 32 (V): N 117.900 117.900 118.458 -0.558 RESID 32 (V): HA 3.380 3.380 4.001 -0.621 RESID 32 (V): C 177.700 177.700 176.632 1.068 RESID 32 (V): CA 67.700 67.700 63.747 3.953 RESID 32 (V): CB 30.900 30.900 32.100 -1.200 RESID 32 (V): H 7.640 7.640 7.486 0.154 RESID 33 (L): N 119.900 119.900 121.486 -1.586 RESID 33 (L): HA 3.910 3.910 4.183 -0.273 RESID 33 (L): C 179.900 179.900 178.595 1.305 RESID 33 (L): CA 58.300 58.300 57.160 1.140 RESID 33 (L): CB 40.700 40.700 41.101 -0.401 RESID 33 (L): H 8.450 8.450 8.284 0.166 RESID 34 (E): N 121.200 121.200 120.434 0.766 RESID 34 (E): HA 4.060 4.060 4.049 0.011 RESID 34 (E): C 179.800 179.800 179.052 0.748 RESID 34 (E): CA 59.800 59.800 59.513 0.287 RESID 34 (E): CB 29.300 29.300 29.051 0.249 RESID 34 (E): H 8.080 8.080 7.912 0.169 RESID 35 (V): N 122.400 122.400 119.644 2.756 RESID 35 (V): HA 3.600 3.600 3.787 -0.187 RESID 35 (V): C 177.900 177.900 177.127 0.773 RESID 35 (V): CA 67.100 67.100 65.873 1.227 RESID 35 (V): CB 30.900 30.900 31.788 -0.888 RESID 35 (V): H 8.060 8.060 7.432 0.628 RESID 36 (I): N 119.800 119.800 119.093 0.707 RESID 36 (I): HA 3.560 3.560 3.809 -0.249 RESID 36 (I): C 177.500 177.500 178.079 -0.579 RESID 36 (I): CA 64.200 64.200 63.901 0.299 RESID 36 (I): CB 36.300 36.300 36.599 -0.299 RESID 36 (I): H 8.420 8.420 7.487 0.933 RESID 37 (S): N 114.700 114.700 112.991 1.709 RESID 37 (S): HA 4.290 4.290 4.256 0.034 RESID 37 (S): C 177.300 177.300 175.386 1.914 RESID 37 (S): CA 61.900 61.900 60.094 1.806 RESID 37 (S): CB 63.100 63.100 63.063 0.037 RESID 37 (S): H 8.430 8.430 8.228 0.202 RESID 38 (S): N 117.200 117.200 116.921 0.279 RESID 38 (S): HA 4.290 4.290 4.526 -0.236 RESID 38 (S): C 176.700 176.700 175.644 1.056 RESID 38 (S): CA 62.500 62.500 61.080 1.420 RESID 38 (S): CB 63.100 63.100 64.271 -1.171 RESID 38 (S): H 8.200 8.200 7.478 0.722 RESID 39 (L): N 121.600 121.600 121.783 -0.183 RESID 39 (L): HA 4.370 4.370 4.231 0.139 RESID 39 (L): C 178.700 178.700 177.892 0.808 RESID 39 (L): CA 57.100 57.100 57.212 -0.112 RESID 39 (L): CB 42.800 42.800 41.958 0.842 RESID 39 (L): H 8.150 8.150 8.508 -0.358 RESID 40 (E): N 118.600 118.600 115.774 2.826 RESID 40 (E): HA 3.900 3.900 4.245 -0.345 RESID 40 (E): C 178.100 178.100 177.344 0.756 RESID 40 (E): CA 58.700 58.700 58.228 0.472 RESID 40 (E): CB 30.300 30.300 29.509 0.791 RESID 40 (E): H 8.190 8.190 8.223 -0.033 RESID 41 (K): N 116.300 116.300 115.258 1.042 RESID 41 (K): HA 4.230 4.230 4.402 -0.172 RESID 41 (K): C 175.800 175.800 176.505 -0.705 RESID 41 (K): CA 56.600 56.600 55.832 0.768 RESID 41 (K): CB 33.600 33.600 33.537 0.063 RESID 41 (K): H 7.440 7.440 7.778 -0.338 RESID 42 (Y): N 121.400 121.400 125.634 -4.234 RESID 42 (Y): HA 4.860 4.860 4.731 0.129 RESID 42 (Y): CA 55.400 55.400 55.911 -0.511 RESID 42 (Y): CB 39.600 39.600 39.192 0.408 RESID 42 (Y): H 7.730 7.730 8.112 -0.382 RESID 43 (P): HA 4.760 4.760 4.502 0.258 RESID 43 (P): C 175.800 175.800 175.495 0.305 RESID 43 (P): CA 62.500 62.500 62.822 -0.322 RESID 43 (P): CB 30.300 30.300 30.526 -0.226 RESID 44 (I): N 124.000 124.000 125.690 -1.690 RESID 44 (I): HA 4.470 4.470 4.020 0.450 RESID 44 (I): C 174.300 174.300 175.947 -1.647 RESID 44 (I): CA 60.300 60.300 61.211 -0.911 RESID 44 (I): CB 40.700 40.700 37.610 3.090 RESID 44 (I): H 8.200 8.200 7.994 0.206 RESID 45 (T): N 112.200 112.200 116.879 -4.679 RESID 45 (T): HA 4.530 4.530 4.684 -0.154 RESID 45 (T): C 175.100 175.100 174.809 0.291 RESID 45 (T): CA 59.800 59.800 59.788 0.012 RESID 45 (T): CB 72.300 72.300 71.580 0.720 RESID 45 (T): H 7.330 7.330 7.798 -0.468 RESID 46 (K): N 121.500 121.500 122.684 -1.184 RESID 46 (K): HA 3.740 3.740 3.879 -0.139 RESID 46 (K): C 178.200 178.200 178.626 -0.426 RESID 46 (K): CA 60.000 60.000 59.353 0.647 RESID 46 (K): CB 32.500 32.500 32.095 0.405 RESID 46 (K): H 9.090 9.090 8.632 0.458 RESID 47 (E): N 118.400 118.400 119.365 -0.965 RESID 47 (E): HA 4.020 4.020 4.022 -0.002 RESID 47 (E): C 179.000 179.000 177.741 1.259 RESID 47 (E): CA 60.800 60.800 59.097 1.703 RESID 47 (E): CB 28.700 28.700 29.275 -0.575 RESID 47 (E): H 9.010 9.010 8.696 0.314 RESID 48 (A): N 122.300 122.300 120.715 1.585 RESID 48 (A): HA 4.270 4.270 4.185 0.085 RESID 48 (A): C 181.900 181.900 178.816 3.084 RESID 48 (A): CA 54.900 54.900 54.031 0.869 RESID 48 (A): CB 18.800 18.800 19.895 -1.095 RESID 48 (A): H 7.860 7.860 7.565 0.295 RESID 49 (L): N 122.200 122.200 121.330 0.870 RESID 49 (L): HA 3.580 3.580 4.106 -0.526 RESID 49 (L): C 179.800 179.800 178.167 1.633 RESID 49 (L): CA 58.700 58.700 57.522 1.178 RESID 49 (L): CB 41.300 41.300 41.500 -0.200 RESID 49 (L): H 8.260 8.260 7.853 0.407 RESID 50 (E): N 120.400 120.400 117.843 2.557 RESID 50 (E): HA 4.040 4.040 4.028 0.012 RESID 50 (E): C 178.900 178.900 178.871 0.029 RESID 50 (E): CA 59.200 59.200 59.063 0.137 RESID 50 (E): CB 29.200 29.200 29.307 -0.107 RESID 50 (E): H 8.120 8.120 8.403 -0.283 RESID 51 (E): N 118.500 118.500 119.891 -1.391 RESID 51 (E): HA 4.050 4.050 4.176 -0.126 RESID 51 (E): C 178.800 178.800 178.141 0.659 RESID 51 (E): CA 59.200 59.200 58.428 0.772 RESID 51 (E): CB 30.300 30.300 29.627 0.673 RESID 51 (E): H 8.200 8.200 8.134 0.066 RESID 52 (T): N 104.700 104.700 109.889 -5.189 RESID 52 (T): HA 4.090 4.090 4.286 -0.196 RESID 52 (T): C 175.400 175.400 175.473 -0.073 RESID 52 (T): CA 63.100 63.100 62.371 0.729 RESID 52 (T): CB 71.800 71.800 69.247 2.553 RESID 52 (T): H 7.840 7.840 8.115 -0.275 RESID 53 (R): N 114.400 114.400 118.460 -4.060 RESID 53 (R): HA 4.110 4.110 3.970 0.140 RESID 53 (R): C 177.200 177.200 176.239 0.961 RESID 53 (R): CA 57.300 57.300 56.771 0.529 RESID 53 (R): CB 27.500 27.500 27.716 -0.216 RESID 53 (R): H 7.680 7.680 7.743 -0.063 RESID 54 (L): N 117.200 117.200 119.718 -2.518 RESID 54 (L): HA 3.810 3.810 3.979 -0.169 RESID 54 (L): C 178.200 178.200 178.024 0.176 RESID 54 (L): CA 58.700 58.700 58.249 0.451 RESID 54 (L): CB 43.400 43.400 41.616 1.784 RESID 54 (L): H 7.460 7.460 7.494 -0.034 RESID 55 (G): N 105.900 105.900 104.706 1.194 RESID 55 (G): C 175.500 175.500 176.043 -0.543 RESID 55 (G): CA 47.200 47.200 46.890 0.310 RESID 55 (G): H 8.650 8.650 8.296 0.354 RESID 56 (K): N 123.300 123.300 122.880 0.420 RESID 56 (K): HA 4.110 4.110 4.179 -0.069 RESID 56 (K): C 178.300 178.300 178.607 -0.307 RESID 56 (K): CA 59.200 59.200 58.447 0.753 RESID 56 (K): CB 32.500 32.500 32.282 0.218 RESID 56 (K): H 7.210 7.210 7.602 -0.392 RESID 57 (L): N 117.700 117.700 121.233 -3.533 RESID 57 (L): HA 4.180 4.180 4.117 0.063 RESID 57 (L): C 179.600 179.600 178.740 0.860 RESID 57 (L): CA 57.700 57.700 57.876 -0.176 RESID 57 (L): CB 43.400 43.400 41.991 1.409 RESID 57 (L): H 7.900 7.900 7.674 0.226 RESID 58 (I): N 116.600 116.600 117.454 -0.854 RESID 58 (I): HA 3.680 3.680 3.774 -0.094 RESID 58 (I): C 177.900 177.900 177.949 -0.049 RESID 58 (I): CA 63.100 63.100 63.479 -0.379 RESID 58 (I): CB 35.800 35.800 36.491 -0.691 RESID 58 (I): H 8.640 8.640 8.278 0.362 RESID 59 (N): N 119.600 119.600 119.590 0.010 RESID 59 (N): HA 4.370 4.370 4.427 -0.057 RESID 59 (N): C 176.700 176.700 177.005 -0.305 RESID 59 (N): CA 57.000 57.000 56.967 0.033 RESID 59 (N): CB 38.500 38.500 38.584 -0.084 RESID 59 (N): H 8.120 8.120 7.832 0.288 RESID 60 (D): N 119.600 119.600 120.682 -1.082 RESID 60 (D): HA 4.380 4.380 4.447 -0.067 RESID 60 (D): C 179.400 179.400 178.723 0.677 RESID 60 (D): CA 57.600 57.600 57.326 0.274 RESID 60 (D): CB 39.600 39.600 40.958 -1.358 RESID 60 (D): H 8.490 8.490 7.913 0.577 RESID 61 (V): N 118.700 118.700 120.814 -2.114 RESID 61 (V): HA 3.750 3.750 3.920 -0.170 RESID 61 (V): C 179.000 179.000 177.219 1.781 RESID 61 (V): CA 65.800 65.800 65.379 0.421 RESID 61 (V): CB 32.500 32.500 32.032 0.468 RESID 61 (V): H 7.930 7.930 8.153 -0.223 RESID 62 (R): N 120.900 120.900 119.280 1.620 RESID 62 (R): HA 3.650 3.650 4.100 -0.450 RESID 62 (R): C 177.100 177.100 177.382 -0.282 RESID 62 (R): CA 59.200 59.200 58.320 0.880 RESID 62 (R): CB 29.800 29.800 29.719 0.081 RESID 62 (R): H 8.620 8.620 7.486 1.134 RESID 63 (K): N 115.700 115.700 117.386 -1.686 RESID 63 (K): HA 3.930 3.930 4.169 -0.239 RESID 63 (K): C 177.600 177.600 177.279 0.321 RESID 63 (K): CA 59.200 59.200 57.634 1.566 RESID 63 (K): CB 33.000 33.000 31.954 1.046 RESID 63 (K): H 7.940 7.940 7.291 0.649 RESID 64 (K): N 115.300 115.300 118.017 -2.717 RESID 64 (K): HA 4.430 4.430 4.389 0.041 RESID 64 (K): C 176.900 176.900 176.722 0.178 RESID 64 (K): CA 55.400 55.400 57.033 -1.633 RESID 64 (K): CB 34.100 34.100 34.492 -0.392 RESID 64 (K): H 7.130 7.130 7.615 -0.485 RESID 65 (T): N 113.500 113.500 113.950 -0.450 RESID 65 (T): HA 4.520 4.520 4.620 -0.100 RESID 65 (T): C 173.200 173.200 172.425 0.775 RESID 65 (T): CA 62.000 62.000 60.783 1.217 RESID 65 (T): CB 69.600 69.600 70.520 -0.920 RESID 65 (T): H 7.250 7.250 8.032 -0.782 RESID 66 (K): N 125.700 125.700 121.867 3.833 RESID 66 (K): HA 4.510 4.510 4.606 -0.096 RESID 66 (K): C 175.900 175.900 175.351 0.549 RESID 66 (K): CA 55.400 55.400 54.225 1.175 RESID 66 (K): CB 32.000 32.000 30.503 1.496 RESID 66 (K): H 8.500 8.500 8.504 -0.004 RESID 67 (N): N 122.100 122.100 122.280 -0.180 RESID 67 (N): HA 4.690 4.690 4.620 0.070 RESID 67 (N): C 174.400 174.400 176.158 -1.758 RESID 67 (N): CA 53.200 53.200 53.038 0.162 RESID 67 (N): CB 39.000 39.000 38.774 0.226 RESID 67 (N): H 8.570 8.570 8.372 0.198 RESID 68 (E): N 128.400 128.400 125.923 2.477 RESID 68 (E): HA 3.990 3.990 3.946 0.044 RESID 68 (E): C 178.500 178.500 177.532 0.968 RESID 68 (E): CA 59.300 59.300 59.174 0.126 RESID 68 (E): CB 29.800 29.800 29.400 0.400 RESID 68 (E): H 8.850 8.850 8.719 0.131 RESID 69 (E): N 120.300 120.300 119.879 0.421 RESID 69 (E): HA 4.030 4.030 4.319 -0.289 RESID 69 (E): C 179.000 179.000 178.284 0.716 RESID 69 (E): CA 59.200 59.200 57.103 2.097 RESID 69 (E): CB 29.200 29.200 29.574 -0.374 RESID 69 (E): H 8.190 8.190 8.265 -0.075 RESID 70 (L): N 121.300 121.300 121.569 -0.269 RESID 70 (L): HA 3.870 3.870 4.098 -0.228 RESID 70 (L): C 178.500 178.500 178.527 -0.027 RESID 70 (L): CA 58.200 58.200 56.875 1.325 RESID 70 (L): CB 40.700 40.700 41.643 -0.943 RESID 70 (L): H 8.120 8.120 8.023 0.097 RESID 71 (A): N 121.000 121.000 120.994 0.006 RESID 71 (A): HA 3.740 3.740 4.037 -0.297 RESID 71 (A): C 180.100 180.100 178.172 1.928 RESID 71 (A): CA 56.500 56.500 54.874 1.626 RESID 71 (A): CB 17.700 17.700 18.825 -1.125 RESID 71 (A): H 8.330 8.330 8.659 -0.329 RESID 72 (K): N 118.200 118.200 114.201 3.999 RESID 72 (K): HA 3.960 3.960 4.453 -0.493 RESID 72 (K): C 179.800 179.800 178.036 1.764 RESID 72 (K): CA 59.800 59.800 57.212 2.588 RESID 72 (K): CB 32.500 32.500 32.950 -0.450 RESID 72 (K): H 8.150 8.150 7.683 0.467 RESID 73 (R): N 120.600 120.600 121.161 -0.561 RESID 73 (R): HA 3.990 3.990 4.294 -0.304 RESID 73 (R): C 180.100 180.100 177.840 2.260 RESID 73 (R): CA 59.300 59.300 58.054 1.246 RESID 73 (R): CB 32.000 32.000 30.500 1.500 RESID 73 (R): H 8.140 8.140 8.684 -0.544 RESID 74 (A): N 121.700 121.700 123.333 -1.633 RESID 74 (A): HA 3.780 3.780 4.052 -0.272 RESID 74 (A): C 178.100 178.100 179.512 -1.412 RESID 74 (A): CA 54.900 54.900 55.843 -0.943 RESID 74 (A): CB 17.200 17.200 18.142 -0.942 RESID 74 (A): H 8.970 8.970 8.079 0.891 RESID 75 (K): N 117.900 117.900 117.380 0.520 RESID 75 (K): HA 3.740 3.740 4.025 -0.285 RESID 75 (K): C 178.300 178.300 178.895 -0.595 RESID 75 (K): CA 60.300 60.300 58.670 1.630 RESID 75 (K): CB 32.500 32.500 31.914 0.586 RESID 75 (K): H 8.200 8.200 7.880 0.320 RESID 76 (K): N 118.800 118.800 119.497 -0.697 RESID 76 (K): HA 3.890 3.890 3.909 -0.019 RESID 76 (K): C 179.200 179.200 178.110 1.090 RESID 76 (K): CA 59.800 59.800 59.455 0.345 RESID 76 (K): CB 32.400 32.400 32.436 -0.036 RESID 76 (K): H 7.630 7.630 7.500 0.130 RESID 77 (L): N 121.400 121.400 118.220 3.180 RESID 77 (L): HA 3.630 3.630 4.082 -0.452 RESID 77 (L): C 178.200 178.200 178.472 -0.272 RESID 77 (L): CA 57.600 57.600 56.434 1.166 RESID 77 (L): CB 41.800 41.800 42.639 -0.839 RESID 77 (L): H 7.430 7.430 7.780 -0.350 RESID 78 (L): N 117.600 117.600 120.584 -2.984 RESID 78 (L): HA 3.760 3.760 3.455 0.305 RESID 78 (L): C 180.300 180.300 178.453 1.847 RESID 78 (L): CA 58.100 58.100 57.635 0.465 RESID 78 (L): CB 41.200 41.200 41.351 -0.151 RESID 78 (L): H 7.960 7.960 8.103 -0.143 RESID 79 (R): N 119.800 119.800 117.676 2.124 RESID 79 (R): HA 4.110 4.110 3.855 0.255 RESID 79 (R): C 179.500 179.500 178.353 1.147 RESID 79 (R): CA 59.200 59.200 58.779 0.421 RESID 79 (R): CB 29.700 29.700 29.414 0.286 RESID 79 (R): H 8.110 8.110 7.979 0.131 RESID 80 (S): N 117.800 117.800 115.048 2.752 RESID 80 (S): HA 4.310 4.310 4.167 0.143 RESID 80 (S): C 177.000 177.000 175.203 1.797 RESID 80 (S): CA 61.500 61.500 60.279 1.221 RESID 80 (S): CB 62.500 62.500 62.953 -0.453 RESID 80 (S): H 7.870 7.870 7.430 0.440 RESID 81 (W): N 123.300 123.300 118.399 4.901 RESID 81 (W): HA 4.810 4.810 4.999 -0.189 RESID 81 (W): C 178.200 178.200 177.318 0.882 RESID 81 (W): CA 56.500 56.500 55.625 0.875 RESID 81 (W): CB 29.200 29.200 28.795 0.405 RESID 81 (W): H 8.010 8.010 7.105 0.905 RESID 82 (Q): N 120.400 120.400 123.370 -2.970 RESID 82 (Q): HA 4.080 4.080 4.057 0.023 RESID 82 (Q): C 177.600 177.600 177.062 0.538 RESID 82 (Q): CA 59.200 59.200 58.928 0.272 RESID 82 (Q): CB 28.200 28.200 28.334 -0.134 RESID 82 (Q): H 8.080 8.080 7.936 0.144 RESID 83 (K): N 115.600 115.600 118.112 -2.512 RESID 83 (K): HA 4.220 4.220 4.136 0.084 RESID 83 (K): C 177.400 177.400 177.592 -0.192 RESID 83 (K): CA 57.600 57.600 58.654 -1.054 RESID 83 (K): CB 32.500 32.500 32.367 0.133 RESID 83 (K): H 7.770 7.770 8.430 -0.660 RESID 84 (L): N 117.900 117.900 116.828 1.072 RESID 84 (L): HA 4.280 4.280 4.484 -0.204 RESID 84 (L): C 177.500 177.500 177.106 0.394 RESID 84 (L): CA 56.000 56.000 55.105 0.895 RESID 84 (L): CB 42.900 42.900 43.539 -0.639 RESID 84 (L): H 7.670 7.670 8.012 -0.342 RESID 85 (I): N 115.400 115.400 113.285 2.115 RESID 85 (I): HA 4.130 4.130 4.453 -0.323 RESID 85 (I): C 175.100 175.100 174.946 0.154 RESID 85 (I): CA 61.400 61.400 58.795 2.604 RESID 85 (I): CB 39.600 39.600 39.503 0.097 RESID 85 (I): H 7.490 7.490 7.449 0.041 N HA C CA CB H RESID 8 (S): -0.003 0.571 ----- -0.427 -0.233 0.077 RESID 9 (P): ----- -0.067 -0.516 0.497 0.345 ----- RESID 10 (Q): -0.582 -0.387 -0.640 0.981 -0.200 -0.193 RESID 11 (Q): 0.653 -0.026 1.739 0.333 -0.311 0.007 RESID 12 (I): 7.838 -0.529 -0.234 2.186 -0.229 0.295 RESID 13 (R): -2.286 -0.160 -0.054 0.309 -1.797 0.317 RESID 14 (D): 1.521 -0.263 1.955 2.296 -0.443 0.216 RESID 15 (R): 1.854 -0.436 1.469 1.872 -1.786 0.535 RESID 16 (L): -0.769 -0.301 0.443 -0.160 -0.794 -0.239 RESID 17 (L): -3.276 -0.068 0.866 0.023 0.398 -0.096 RESID 18 (Q): -1.017 0.062 -0.715 -0.076 0.146 -0.437 RESID 19 (A): 0.240 0.254 -1.957 -1.216 2.633 0.001 RESID 20 (I): 0.759 0.697 -1.313 -0.469 2.227 -0.191 RESID 21 (D): 3.202 0.207 ----- 0.198 0.852 0.262 RESID 22 (P): ----- -0.005 1.227 0.912 0.532 ----- RESID 23 (Q): -0.425 -0.228 -0.793 -0.209 -2.890 -0.107 RESID 24 (S): -3.616 -0.966 -0.873 2.656 -4.341 0.080 RESID 25 (N): -4.793 -0.261 0.659 -0.743 -1.059 0.288 RESID 26 (I): 3.012 -0.394 -0.416 0.984 -0.591 0.488 RESID 27 (R): 9.559 0.632 -0.723 -2.404 2.626 0.559 RESID 28 (N): -1.412 -0.026 -0.704 -0.193 0.473 -0.870 RESID 29 (M): 2.911 0.075 -0.061 -1.566 -1.311 0.210 RESID 30 (V): -0.285 -0.178 1.986 1.528 0.152 -0.208 RESID 31 (A): -0.211 -0.136 0.883 -0.496 0.343 -0.778 RESID 32 (V): -0.558 -0.621 1.068 3.953 -1.200 0.154 RESID 33 (L): -1.586 -0.273 1.305 1.140 -0.401 0.166 RESID 34 (E): 0.766 0.011 0.748 0.287 0.249 0.169 RESID 35 (V): 2.756 -0.187 0.773 1.227 -0.888 0.628 RESID 36 (I): 0.707 -0.249 -0.579 0.299 -0.299 0.933 RESID 37 (S): 1.709 0.034 1.914 1.806 0.037 0.202 RESID 38 (S): 0.279 -0.236 1.056 1.420 -1.171 0.722 RESID 39 (L): -0.183 0.139 0.808 -0.112 0.842 -0.358 RESID 40 (E): 2.826 -0.345 0.756 0.472 0.791 -0.033 RESID 41 (K): 1.042 -0.172 -0.705 0.768 0.063 -0.338 RESID 42 (Y): -4.234 0.129 ----- -0.511 0.408 -0.382 RESID 43 (P): ----- 0.258 0.305 -0.322 -0.226 ----- RESID 44 (I): -1.690 0.450 -1.647 -0.911 3.090 0.206 RESID 45 (T): -4.679 -0.154 0.291 0.012 0.720 -0.468 RESID 46 (K): -1.184 -0.139 -0.426 0.647 0.405 0.458 RESID 47 (E): -0.965 -0.002 1.259 1.703 -0.575 0.314 RESID 48 (A): 1.585 0.085 3.084 0.869 -1.095 0.295 RESID 49 (L): 0.870 -0.526 1.633 1.178 -0.200 0.407 RESID 50 (E): 2.557 0.012 0.029 0.137 -0.107 -0.283 RESID 51 (E): -1.391 -0.126 0.659 0.772 0.673 0.066 RESID 52 (T): -5.189 -0.196 -0.073 0.729 2.553 -0.275 RESID 53 (R): -4.060 0.140 0.961 0.529 -0.216 -0.063 RESID 54 (L): -2.518 -0.169 0.176 0.451 1.784 -0.034 RESID 55 (G): 1.194 ----- -0.543 0.310 ----- 0.354 RESID 56 (K): 0.420 -0.069 -0.307 0.753 0.218 -0.392 RESID 57 (L): -3.533 0.063 0.860 -0.176 1.409 0.226 RESID 58 (I): -0.854 -0.094 -0.049 -0.379 -0.691 0.362 RESID 59 (N): 0.010 -0.057 -0.305 0.033 -0.084 0.288 RESID 60 (D): -1.082 -0.067 0.677 0.274 -1.358 0.577 RESID 61 (V): -2.114 -0.170 1.781 0.421 0.468 -0.223 RESID 62 (R): 1.620 -0.450 -0.282 0.880 0.081 1.134 RESID 63 (K): -1.686 -0.239 0.321 1.566 1.046 0.649 RESID 64 (K): -2.717 0.041 0.178 -1.633 -0.392 -0.485 RESID 65 (T): -0.450 -0.100 0.775 1.217 -0.920 -0.782 RESID 66 (K): 3.833 -0.096 0.549 1.175 1.496 -0.004 RESID 67 (N): -0.180 0.070 -1.758 0.162 0.226 0.198 RESID 68 (E): 2.477 0.044 0.968 0.126 0.400 0.131 RESID 69 (E): 0.421 -0.289 0.716 2.097 -0.374 -0.075 RESID 70 (L): -0.269 -0.228 -0.027 1.325 -0.943 0.097 RESID 71 (A): 0.006 -0.297 1.928 1.626 -1.125 -0.329 RESID 72 (K): 3.999 -0.493 1.764 2.588 -0.450 0.467 RESID 73 (R): -0.561 -0.304 2.260 1.246 1.500 -0.544 RESID 74 (A): -1.633 -0.272 -1.412 -0.943 -0.942 0.891 RESID 75 (K): 0.520 -0.285 -0.595 1.630 0.586 0.320 RESID 76 (K): -0.697 -0.019 1.090 0.345 -0.036 0.130 RESID 77 (L): 3.180 -0.452 -0.272 1.166 -0.839 -0.350 RESID 78 (L): -2.984 0.305 1.847 0.465 -0.151 -0.143 RESID 79 (R): 2.124 0.255 1.147 0.421 0.286 0.131 RESID 80 (S): 2.752 0.143 1.797 1.221 -0.453 0.440 RESID 81 (W): 4.901 -0.189 0.882 0.875 0.405 0.905 RESID 82 (Q): -2.970 0.023 0.538 0.272 -0.134 0.144 RESID 83 (K): -2.512 0.084 -0.192 -1.054 0.133 -0.660 RESID 84 (L): 1.072 -0.204 0.394 0.895 -0.639 -0.342 RESID 85 (I): 2.115 -0.323 0.154 2.604 0.097 0.041 DATA CS_STAT_INFO N RMS: 2.627 ppm Count: 76 Average Difference: -0.089 +/- 2.643 ppm DATA CS_STAT_INFO HA RMS: 0.288 ppm Count: 80 Average Difference: 0.093 +/- 0.274 ppm DATA CS_STAT_INFO C RMS: 1.099 ppm Count: 76 Average Difference: -0.417 +/- 1.024 ppm DATA CS_STAT_INFO CA RMS: 1.199 ppm Count: 79 Average Difference: -0.566 +/- 1.064 ppm DATA CS_STAT_INFO CB RMS: 1.153 ppm Count: 78 Average Difference: 0.029 +/- 1.160 ppm DATA CS_STAT_INFO HN RMS: 0.416 ppm Count: 76 Average Difference: -0.078 +/- 0.411 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 7 (A): N 123.700 123.700 122.511 1.189 RESID 7 (A): HA 4.420 4.420 4.397 0.023 RESID 7 (A): C 176.700 176.700 175.281 1.419 RESID 7 (A): CA 51.600 51.600 51.659 -0.059 RESID 7 (A): CB 19.900 19.900 20.643 -0.743 RESID 7 (A): H 8.040 8.040 7.894 0.146 RESID 8 (S): N 117.100 117.100 116.639 0.461 RESID 8 (S): HA 4.750 4.750 4.283 0.467 RESID 8 (S): CA 56.000 56.000 56.145 -0.145 RESID 8 (S): CB 63.300 63.300 63.421 -0.121 RESID 8 (S): H 8.430 8.430 8.294 0.136 RESID 9 (P): HA 3.940 3.940 3.888 0.052 RESID 9 (P): C 177.400 177.400 178.205 -0.805 RESID 9 (P): CA 65.800 65.800 65.445 0.354 RESID 9 (P): CB 32.000 32.000 31.618 0.382 RESID 10 (Q): N 116.000 116.000 115.993 0.007 RESID 10 (Q): HA 3.660 3.660 4.024 -0.364 RESID 10 (Q): C 177.500 177.500 178.231 -0.731 RESID 10 (Q): CA 60.300 60.300 59.333 0.967 RESID 10 (Q): CB 27.500 27.500 28.047 -0.547 RESID 10 (Q): H 8.350 8.350 8.488 -0.138 RESID 11 (Q): N 119.200 119.200 118.376 0.824 RESID 11 (Q): HA 4.080 4.080 4.120 -0.040 RESID 11 (Q): C 179.600 179.600 178.184 1.416 RESID 11 (Q): CA 58.900 58.900 58.307 0.593 RESID 11 (Q): CB 28.600 28.600 28.688 -0.088 RESID 11 (Q): H 7.680 7.680 7.673 0.007 RESID 12 (I): N 121.300 121.300 112.922 8.378 RESID 12 (I): HA 3.530 3.530 4.052 -0.522 RESID 12 (I): C 177.200 177.200 177.334 -0.134 RESID 12 (I): CA 65.300 65.300 63.075 2.225 RESID 12 (I): CB 37.400 37.400 37.320 0.080 RESID 12 (I): H 8.190 8.190 7.874 0.316 RESID 13 (R): N 120.200 120.200 122.301 -2.101 RESID 13 (R): HA 3.740 3.740 3.923 -0.183 RESID 13 (R): C 177.700 177.700 177.816 -0.116 RESID 13 (R): CA 60.300 60.300 59.956 0.344 RESID 13 (R): CB 28.200 28.200 30.131 -1.931 RESID 13 (R): H 8.320 8.320 8.040 0.280 RESID 14 (D): N 119.200 119.200 117.991 1.209 RESID 14 (D): HA 4.330 4.330 4.551 -0.221 RESID 14 (D): C 178.800 178.800 176.537 2.263 RESID 14 (D): CA 58.000 58.000 55.743 2.257 RESID 14 (D): CB 39.600 39.600 39.882 -0.282 RESID 14 (D): H 8.280 8.280 8.047 0.233 RESID 15 (R): N 120.400 120.400 118.022 2.378 RESID 15 (R): HA 3.970 3.970 4.467 -0.497 RESID 15 (R): C 179.300 179.300 176.992 2.308 RESID 15 (R): CA 59.200 59.200 56.665 2.535 RESID 15 (R): CB 30.000 30.000 31.903 -1.903 RESID 15 (R): H 7.980 7.980 7.520 0.460 RESID 16 (L): N 120.500 120.500 120.325 0.175 RESID 16 (L): HA 3.970 3.970 4.313 -0.343 RESID 16 (L): C 178.500 178.500 177.854 0.646 RESID 16 (L): CA 58.100 58.100 57.982 0.118 RESID 16 (L): CB 41.200 41.200 42.689 -1.489 RESID 16 (L): H 8.210 8.210 8.263 -0.053 RESID 17 (L): N 116.100 116.100 119.344 -3.244 RESID 17 (L): HA 4.000 4.000 4.083 -0.083 RESID 17 (L): C 179.400 179.400 178.552 0.848 RESID 17 (L): CA 57.600 57.600 57.553 0.047 RESID 17 (L): CB 41.700 41.700 41.253 0.447 RESID 17 (L): H 8.310 8.310 8.363 -0.053 RESID 18 (Q): N 114.300 114.300 115.820 -1.520 RESID 18 (Q): HA 4.240 4.240 4.235 0.005 RESID 18 (Q): C 176.700 176.700 177.396 -0.696 RESID 18 (Q): CA 57.000 57.000 56.852 0.148 RESID 18 (Q): CB 28.800 28.800 28.412 0.388 RESID 18 (Q): H 7.460 7.460 7.821 -0.361 RESID 19 (A): N 120.800 120.800 121.870 -1.070 RESID 19 (A): HA 4.490 4.490 4.208 0.282 RESID 19 (A): C 176.000 176.000 177.134 -1.134 RESID 19 (A): CA 52.600 52.600 53.731 -1.131 RESID 19 (A): CB 22.100 22.100 19.340 2.760 RESID 19 (A): H 7.770 7.770 7.477 0.293 RESID 20 (I): N 113.500 113.500 111.321 2.179 RESID 20 (I): HA 5.200 5.200 4.647 0.553 RESID 20 (I): C 173.600 173.600 173.920 -0.320 RESID 20 (I): CA 59.200 59.200 59.014 0.186 RESID 20 (I): CB 41.800 41.800 40.456 1.344 RESID 20 (I): H 7.360 7.360 7.269 0.091 RESID 21 (D): N 122.500 122.500 119.284 3.216 RESID 21 (D): HA 4.980 4.980 5.055 -0.075 RESID 21 (D): CA 52.100 52.100 51.791 0.309 RESID 21 (D): CB 41.200 41.200 41.623 -0.423 RESID 21 (D): H 8.530 8.530 8.292 0.238 RESID 22 (P): HA 4.450 4.450 4.468 -0.018 RESID 22 (P): C 177.500 177.500 176.533 0.967 RESID 22 (P): CA 65.200 65.200 63.325 1.875 RESID 22 (P): CB 31.900 31.900 31.509 0.391 RESID 23 (Q): N 115.900 115.900 118.539 -2.639 RESID 23 (Q): HA 4.420 4.420 4.304 0.116 RESID 23 (Q): C 174.800 174.800 175.573 -0.773 RESID 23 (Q): CA 55.400 55.400 57.389 -1.989 RESID 23 (Q): CB 28.700 28.700 29.977 -1.277 RESID 23 (Q): H 7.950 7.950 7.942 0.008 RESID 24 (S): N 107.900 107.900 108.016 -0.116 RESID 24 (S): HA 3.730 3.730 4.594 -0.864 RESID 24 (S): C 173.200 173.200 173.798 -0.598 RESID 24 (S): CA 60.300 60.300 57.269 3.031 RESID 24 (S): CB 60.300 60.300 63.876 -3.576 RESID 24 (S): H 8.270 8.270 8.040 0.230 RESID 25 (N): N 117.000 117.000 121.911 -4.911 RESID 25 (N): HA 4.530 4.530 4.790 -0.260 RESID 25 (N): C 175.600 175.600 174.914 0.686 RESID 25 (N): CA 52.800 52.800 53.496 -0.696 RESID 25 (N): CB 38.500 38.500 39.717 -1.216 RESID 25 (N): H 8.500 8.500 7.726 0.774 RESID 26 (I): N 122.400 122.400 118.199 4.201 RESID 26 (I): HA 3.820 3.820 4.132 -0.312 RESID 26 (I): C 176.400 176.400 176.731 -0.331 RESID 26 (I): CA 63.600 63.600 61.396 2.204 RESID 26 (I): CB 38.600 38.600 39.492 -0.892 RESID 26 (I): H 8.890 8.890 8.503 0.387 RESID 27 (R): N 127.600 127.600 117.113 10.487 RESID 27 (R): HA 4.530 4.530 3.923 0.607 RESID 27 (R): C 176.000 176.000 176.096 -0.096 RESID 27 (R): CA 56.500 56.500 58.739 -2.239 RESID 27 (R): CB 31.400 31.400 29.004 2.396 RESID 27 (R): H 9.070 9.070 8.513 0.557 RESID 28 (N): N 117.300 117.300 117.982 -0.682 RESID 28 (N): HA 4.930 4.930 4.980 -0.050 RESID 28 (N): C 174.300 174.300 175.171 -0.871 RESID 28 (N): CA 51.600 51.600 52.174 -0.574 RESID 28 (N): CB 39.000 39.000 38.811 0.189 RESID 28 (N): H 7.510 7.510 8.381 -0.871 RESID 29 (M): N 125.700 125.700 122.590 3.110 RESID 29 (M): HA 4.190 4.190 4.123 0.067 RESID 29 (M): C 177.300 177.300 177.245 0.055 RESID 29 (M): CA 57.600 57.600 59.005 -1.405 RESID 29 (M): CB 31.400 31.400 32.757 -1.357 RESID 29 (M): H 8.940 8.940 8.738 0.202 RESID 30 (V): N 118.600 118.600 114.090 4.510 RESID 30 (V): HA 3.520 3.520 3.759 -0.239 RESID 30 (V): C 178.800 178.800 177.118 1.682 RESID 30 (V): CA 66.900 66.900 64.842 2.058 RESID 30 (V): CB 31.500 31.500 31.223 0.277 RESID 30 (V): H 7.910 7.910 7.827 0.083 RESID 31 (A): N 120.600 120.600 122.264 -1.664 RESID 31 (A): HA 4.130 4.130 4.461 -0.331 RESID 31 (A): C 180.300 180.300 179.327 0.973 RESID 31 (A): CA 54.300 54.300 54.499 -0.199 RESID 31 (A): CB 18.900 18.900 18.813 0.087 RESID 31 (A): H 7.270 7.270 8.047 -0.777 RESID 32 (V): N 117.900 117.900 116.959 0.941 RESID 32 (V): HA 3.380 3.380 3.870 -0.490 RESID 32 (V): C 177.700 177.700 176.559 1.141 RESID 32 (V): CA 67.700 67.700 64.213 3.487 RESID 32 (V): CB 30.900 30.900 31.918 -1.018 RESID 32 (V): H 7.640 7.640 7.485 0.155 RESID 33 (L): N 119.900 119.900 119.716 0.184 RESID 33 (L): HA 3.910 3.910 4.352 -0.442 RESID 33 (L): C 179.900 179.900 178.276 1.624 RESID 33 (L): CA 58.300 58.300 56.987 1.312 RESID 33 (L): CB 40.700 40.700 41.963 -1.263 RESID 33 (L): H 8.450 8.450 7.668 0.782 RESID 34 (E): N 121.200 121.200 120.846 0.354 RESID 34 (E): HA 4.060 4.060 4.013 0.047 RESID 34 (E): C 179.800 179.800 179.110 0.690 RESID 34 (E): CA 59.800 59.800 59.814 -0.014 RESID 34 (E): CB 29.300 29.300 29.429 -0.129 RESID 34 (E): H 8.080 8.080 7.777 0.303 RESID 35 (V): N 122.400 122.400 120.376 2.024 RESID 35 (V): HA 3.600 3.600 3.770 -0.170 RESID 35 (V): C 177.900 177.900 177.007 0.893 RESID 35 (V): CA 67.100 67.100 66.162 0.938 RESID 35 (V): CB 30.900 30.900 31.845 -0.945 RESID 35 (V): H 8.060 8.060 7.541 0.519 RESID 36 (I): N 119.800 119.800 119.009 0.791 RESID 36 (I): HA 3.560 3.560 3.835 -0.275 RESID 36 (I): C 177.500 177.500 178.199 -0.699 RESID 36 (I): CA 64.200 64.200 64.137 0.063 RESID 36 (I): CB 36.300 36.300 36.805 -0.505 RESID 36 (I): H 8.420 8.420 7.214 1.206 RESID 37 (S): N 114.700 114.700 113.922 0.778 RESID 37 (S): HA 4.290 4.290 4.203 0.087 RESID 37 (S): C 177.300 177.300 175.256 2.044 RESID 37 (S): CA 61.900 61.900 60.596 1.304 RESID 37 (S): CB 63.100 63.100 62.834 0.266 RESID 37 (S): H 8.430 8.430 8.278 0.152 RESID 38 (S): N 117.200 117.200 115.991 1.209 RESID 38 (S): HA 4.290 4.290 4.488 -0.198 RESID 38 (S): C 176.700 176.700 176.408 0.292 RESID 38 (S): CA 62.500 62.500 61.123 1.377 RESID 38 (S): CB 63.100 63.100 63.967 -0.867 RESID 38 (S): H 8.200 8.200 7.454 0.746 RESID 39 (L): N 121.600 121.600 122.821 -1.221 RESID 39 (L): HA 4.370 4.370 4.328 0.042 RESID 39 (L): C 178.700 178.700 178.575 0.125 RESID 39 (L): CA 57.100 57.100 57.169 -0.069 RESID 39 (L): CB 42.800 42.800 41.824 0.976 RESID 39 (L): H 8.150 8.150 8.584 -0.434 RESID 40 (E): N 118.600 118.600 119.300 -0.700 RESID 40 (E): HA 3.900 3.900 4.261 -0.361 RESID 40 (E): C 178.100 178.100 176.930 1.170 RESID 40 (E): CA 58.700 58.700 58.619 0.081 RESID 40 (E): CB 30.300 30.300 29.221 1.079 RESID 40 (E): H 8.190 8.190 8.530 -0.340 RESID 41 (K): N 116.300 116.300 116.736 -0.436 RESID 41 (K): HA 4.230 4.230 4.454 -0.224 RESID 41 (K): C 175.800 175.800 175.451 0.349 RESID 41 (K): CA 56.600 56.600 55.662 0.938 RESID 41 (K): CB 33.600 33.600 33.339 0.261 RESID 41 (K): H 7.440 7.440 7.457 -0.017 RESID 42 (Y): N 121.400 121.400 123.148 -1.748 RESID 42 (Y): HA 4.860 4.860 4.820 0.040 RESID 42 (Y): CA 55.400 55.400 55.989 -0.589 RESID 42 (Y): CB 39.600 39.600 41.500 -1.900 RESID 42 (Y): H 7.730 7.730 7.960 -0.230 RESID 43 (P): HA 4.760 4.760 4.582 0.178 RESID 43 (P): C 175.800 175.800 175.606 0.194 RESID 43 (P): CA 62.500 62.500 62.648 -0.148 RESID 43 (P): CB 30.300 30.300 30.715 -0.415 RESID 44 (I): N 124.000 124.000 124.375 -0.375 RESID 44 (I): HA 4.470 4.470 4.123 0.347 RESID 44 (I): C 174.300 174.300 176.385 -2.085 RESID 44 (I): CA 60.300 60.300 61.666 -1.366 RESID 44 (I): CB 40.700 40.700 37.963 2.737 RESID 44 (I): H 8.200 8.200 7.955 0.245 RESID 45 (T): N 112.200 112.200 115.887 -3.687 RESID 45 (T): HA 4.530 4.530 4.668 -0.138 RESID 45 (T): C 175.100 175.100 175.009 0.091 RESID 45 (T): CA 59.800 59.800 60.127 -0.327 RESID 45 (T): CB 72.300 72.300 71.167 1.133 RESID 45 (T): H 7.330 7.330 8.045 -0.715 RESID 46 (K): N 121.500 121.500 125.697 -4.197 RESID 46 (K): HA 3.740 3.740 3.797 -0.057 RESID 46 (K): C 178.200 178.200 178.634 -0.434 RESID 46 (K): CA 60.000 60.000 59.414 0.586 RESID 46 (K): CB 32.500 32.500 31.838 0.662 RESID 46 (K): H 9.090 9.090 8.920 0.170 RESID 47 (E): N 118.400 118.400 118.598 -0.198 RESID 47 (E): HA 4.020 4.020 4.041 -0.021 RESID 47 (E): C 179.000 179.000 177.557 1.443 RESID 47 (E): CA 60.800 60.800 58.601 2.199 RESID 47 (E): CB 28.700 28.700 29.324 -0.624 RESID 47 (E): H 9.010 9.010 8.671 0.339 RESID 48 (A): N 122.300 122.300 120.529 1.771 RESID 48 (A): HA 4.270 4.270 4.231 0.039 RESID 48 (A): C 181.900 181.900 178.989 2.911 RESID 48 (A): CA 54.900 54.900 53.840 1.060 RESID 48 (A): CB 18.800 18.800 20.040 -1.240 RESID 48 (A): H 7.860 7.860 7.602 0.258 RESID 49 (L): N 122.200 122.200 122.058 0.142 RESID 49 (L): HA 3.580 3.580 4.045 -0.465 RESID 49 (L): C 179.800 179.800 177.817 1.983 RESID 49 (L): CA 58.700 58.700 57.749 0.951 RESID 49 (L): CB 41.300 41.300 41.555 -0.255 RESID 49 (L): H 8.260 8.260 8.460 -0.200 RESID 50 (E): N 120.400 120.400 117.157 3.243 RESID 50 (E): HA 4.040 4.040 4.055 -0.015 RESID 50 (E): C 178.900 178.900 178.686 0.214 RESID 50 (E): CA 59.200 59.200 58.745 0.455 RESID 50 (E): CB 29.200 29.200 29.146 0.054 RESID 50 (E): H 8.120 8.120 8.369 -0.249 RESID 51 (E): N 118.500 118.500 121.137 -2.637 RESID 51 (E): HA 4.050 4.050 4.187 -0.137 RESID 51 (E): C 178.800 178.800 178.249 0.551 RESID 51 (E): CA 59.200 59.200 58.831 0.369 RESID 51 (E): CB 30.300 30.300 29.750 0.550 RESID 51 (E): H 8.200 8.200 8.163 0.037 RESID 52 (T): N 104.700 104.700 110.387 -5.687 RESID 52 (T): HA 4.090 4.090 4.327 -0.237 RESID 52 (T): C 175.400 175.400 174.849 0.551 RESID 52 (T): CA 63.100 63.100 62.048 1.052 RESID 52 (T): CB 71.800 71.800 69.328 2.473 RESID 52 (T): H 7.840 7.840 8.152 -0.312 RESID 53 (R): N 114.400 114.400 118.580 -4.180 RESID 53 (R): HA 4.110 4.110 3.974 0.136 RESID 53 (R): C 177.200 177.200 176.331 0.869 RESID 53 (R): CA 57.300 57.300 56.978 0.322 RESID 53 (R): CB 27.500 27.500 28.298 -0.798 RESID 53 (R): H 7.680 7.680 8.108 -0.428 RESID 54 (L): N 117.200 117.200 119.667 -2.467 RESID 54 (L): HA 3.810 3.810 4.191 -0.381 RESID 54 (L): C 178.200 178.200 178.171 0.029 RESID 54 (L): CA 58.700 58.700 57.828 0.872 RESID 54 (L): CB 43.400 43.400 41.364 2.036 RESID 54 (L): H 7.460 7.460 7.845 -0.385 RESID 55 (G): N 105.900 105.900 106.098 -0.198 RESID 55 (G): C 175.500 175.500 176.096 -0.596 RESID 55 (G): CA 47.200 47.200 47.162 0.038 RESID 55 (G): H 8.650 8.650 8.407 0.243 RESID 56 (K): N 123.300 123.300 122.011 1.289 RESID 56 (K): HA 4.110 4.110 4.065 0.045 RESID 56 (K): C 178.300 178.300 178.724 -0.424 RESID 56 (K): CA 59.200 59.200 58.794 0.407 RESID 56 (K): CB 32.500 32.500 32.062 0.438 RESID 56 (K): H 7.210 7.210 7.778 -0.568 RESID 57 (L): N 117.700 117.700 120.266 -2.566 RESID 57 (L): HA 4.180 4.180 4.183 -0.003 RESID 57 (L): C 179.600 179.600 178.887 0.713 RESID 57 (L): CA 57.700 57.700 57.558 0.142 RESID 57 (L): CB 43.400 43.400 42.276 1.124 RESID 57 (L): H 7.900 7.900 7.567 0.333 RESID 58 (I): N 116.600 116.600 119.740 -3.140 RESID 58 (I): HA 3.680 3.680 3.661 0.019 RESID 58 (I): C 177.900 177.900 177.928 -0.028 RESID 58 (I): CA 63.100 63.100 64.262 -1.162 RESID 58 (I): CB 35.800 35.800 36.604 -0.804 RESID 58 (I): H 8.640 8.640 7.910 0.730 RESID 59 (N): N 119.600 119.600 119.125 0.475 RESID 59 (N): HA 4.370 4.370 4.441 -0.071 RESID 59 (N): C 176.700 176.700 177.469 -0.769 RESID 59 (N): CA 57.000 57.000 56.761 0.239 RESID 59 (N): CB 38.500 38.500 38.308 0.192 RESID 59 (N): H 8.120 8.120 8.500 -0.380 RESID 60 (D): N 119.600 119.600 120.184 -0.584 RESID 60 (D): HA 4.380 4.380 4.486 -0.106 RESID 60 (D): C 179.400 179.400 178.511 0.889 RESID 60 (D): CA 57.600 57.600 56.981 0.619 RESID 60 (D): CB 39.600 39.600 40.779 -1.179 RESID 60 (D): H 8.490 8.490 7.797 0.693 RESID 61 (V): N 118.700 118.700 120.696 -1.996 RESID 61 (V): HA 3.750 3.750 3.870 -0.120 RESID 61 (V): C 179.000 179.000 177.334 1.666 RESID 61 (V): CA 65.800 65.800 64.745 1.055 RESID 61 (V): CB 32.500 32.500 31.655 0.845 RESID 61 (V): H 7.930 7.930 8.240 -0.310 RESID 62 (R): N 120.900 120.900 118.824 2.076 RESID 62 (R): HA 3.650 3.650 4.270 -0.620 RESID 62 (R): C 177.100 177.100 177.442 -0.342 RESID 62 (R): CA 59.200 59.200 58.259 0.941 RESID 62 (R): CB 29.800 29.800 29.907 -0.107 RESID 62 (R): H 8.620 8.620 7.780 0.840 RESID 63 (K): N 115.700 115.700 118.224 -2.524 RESID 63 (K): HA 3.930 3.930 4.195 -0.265 RESID 63 (K): C 177.600 177.600 177.786 -0.186 RESID 63 (K): CA 59.200 59.200 57.594 1.606 RESID 63 (K): CB 33.000 33.000 32.315 0.685 RESID 63 (K): H 7.940 7.940 7.559 0.381 RESID 64 (K): N 115.300 115.300 119.442 -4.142 RESID 64 (K): HA 4.430 4.430 4.307 0.123 RESID 64 (K): C 176.900 176.900 176.706 0.194 RESID 64 (K): CA 55.400 55.400 57.324 -1.924 RESID 64 (K): CB 34.100 34.100 33.706 0.393 RESID 64 (K): H 7.130 7.130 7.750 -0.620 RESID 65 (T): N 113.500 113.500 112.479 1.021 RESID 65 (T): HA 4.520 4.520 4.626 -0.106 RESID 65 (T): C 173.200 173.200 172.614 0.586 RESID 65 (T): CA 62.000 62.000 60.741 1.259 RESID 65 (T): CB 69.600 69.600 69.920 -0.320 RESID 65 (T): H 7.250 7.250 7.941 -0.691 RESID 66 (K): N 125.700 125.700 121.764 3.936 RESID 66 (K): HA 4.510 4.510 4.588 -0.078 RESID 66 (K): C 175.900 175.900 175.335 0.565 RESID 66 (K): CA 55.400 55.400 55.326 0.074 RESID 66 (K): CB 32.000 32.000 31.706 0.294 RESID 66 (K): H 8.500 8.500 8.450 0.050 RESID 67 (N): N 122.100 122.100 120.566 1.534 RESID 67 (N): HA 4.690 4.690 4.481 0.209 RESID 67 (N): C 174.400 174.400 176.631 -2.231 RESID 67 (N): CA 53.200 53.200 53.478 -0.278 RESID 67 (N): CB 39.000 39.000 38.391 0.609 RESID 67 (N): H 8.570 8.570 8.227 0.343 RESID 68 (E): N 128.400 128.400 124.567 3.833 RESID 68 (E): HA 3.990 3.990 3.877 0.113 RESID 68 (E): C 178.500 178.500 177.724 0.776 RESID 68 (E): CA 59.300 59.300 59.337 -0.037 RESID 68 (E): CB 29.800 29.800 29.410 0.390 RESID 68 (E): H 8.850 8.850 8.882 -0.032 RESID 69 (E): N 120.300 120.300 118.749 1.551 RESID 69 (E): HA 4.030 4.030 4.351 -0.321 RESID 69 (E): C 179.000 179.000 178.355 0.645 RESID 69 (E): CA 59.200 59.200 57.378 1.822 RESID 69 (E): CB 29.200 29.200 29.352 -0.152 RESID 69 (E): H 8.190 8.190 8.235 -0.045 RESID 70 (L): N 121.300 121.300 121.433 -0.133 RESID 70 (L): HA 3.870 3.870 4.159 -0.289 RESID 70 (L): C 178.500 178.500 178.474 0.026 RESID 70 (L): CA 58.200 58.200 56.775 1.425 RESID 70 (L): CB 40.700 40.700 41.427 -0.727 RESID 70 (L): H 8.120 8.120 7.926 0.194 RESID 71 (A): N 121.000 121.000 120.593 0.407 RESID 71 (A): HA 3.740 3.740 4.026 -0.286 RESID 71 (A): C 180.100 180.100 178.179 1.921 RESID 71 (A): CA 56.500 56.500 55.191 1.308 RESID 71 (A): CB 17.700 17.700 18.694 -0.994 RESID 71 (A): H 8.330 8.330 8.683 -0.353 RESID 72 (K): N 118.200 118.200 114.081 4.119 RESID 72 (K): HA 3.960 3.960 4.454 -0.494 RESID 72 (K): C 179.800 179.800 177.717 2.083 RESID 72 (K): CA 59.800 59.800 56.909 2.891 RESID 72 (K): CB 32.500 32.500 32.545 -0.045 RESID 72 (K): H 8.150 8.150 7.807 0.343 RESID 73 (R): N 120.600 120.600 120.786 -0.186 RESID 73 (R): HA 3.990 3.990 4.181 -0.191 RESID 73 (R): C 180.100 180.100 177.353 2.747 RESID 73 (R): CA 59.300 59.300 58.364 0.936 RESID 73 (R): CB 32.000 32.000 30.633 1.367 RESID 73 (R): H 8.140 8.140 8.562 -0.422 RESID 74 (A): N 121.700 121.700 122.512 -0.812 RESID 74 (A): HA 3.780 3.780 4.062 -0.282 RESID 74 (A): C 178.100 178.100 179.445 -1.345 RESID 74 (A): CA 54.900 54.900 55.633 -0.733 RESID 74 (A): CB 17.200 17.200 18.343 -1.143 RESID 74 (A): H 8.970 8.970 7.858 1.112 RESID 75 (K): N 117.900 117.900 115.298 2.602 RESID 75 (K): HA 3.740 3.740 4.174 -0.434 RESID 75 (K): C 178.300 178.300 177.190 1.110 RESID 75 (K): CA 60.300 60.300 57.971 2.329 RESID 75 (K): CB 32.500 32.500 32.230 0.270 RESID 75 (K): H 8.200 8.200 8.113 0.087 RESID 76 (K): N 118.800 118.800 119.212 -0.412 RESID 76 (K): HA 3.890 3.890 4.176 -0.286 RESID 76 (K): C 179.200 179.200 177.845 1.355 RESID 76 (K): CA 59.800 59.800 58.404 1.396 RESID 76 (K): CB 32.400 32.400 33.115 -0.715 RESID 76 (K): H 7.630 7.630 7.350 0.280 RESID 77 (L): N 121.400 121.400 120.376 1.024 RESID 77 (L): HA 3.630 3.630 4.027 -0.397 RESID 77 (L): C 178.200 178.200 178.527 -0.327 RESID 77 (L): CA 57.600 57.600 56.717 0.883 RESID 77 (L): CB 41.800 41.800 42.295 -0.495 RESID 77 (L): H 7.430 7.430 8.220 -0.790 RESID 78 (L): N 117.600 117.600 120.265 -2.665 RESID 78 (L): HA 3.760 3.760 3.770 -0.010 RESID 78 (L): C 180.300 180.300 178.458 1.842 RESID 78 (L): CA 58.100 58.100 58.129 -0.029 RESID 78 (L): CB 41.200 41.200 40.783 0.417 RESID 78 (L): H 7.960 7.960 7.463 0.497 RESID 79 (R): N 119.800 119.800 116.678 3.122 RESID 79 (R): HA 4.110 4.110 3.874 0.236 RESID 79 (R): C 179.500 179.500 178.825 0.675 RESID 79 (R): CA 59.200 59.200 58.805 0.395 RESID 79 (R): CB 29.700 29.700 29.359 0.341 RESID 79 (R): H 8.110 8.110 7.914 0.196 RESID 80 (S): N 117.800 117.800 114.509 3.291 RESID 80 (S): HA 4.310 4.310 4.131 0.179 RESID 80 (S): C 177.000 177.000 174.953 2.047 RESID 80 (S): CA 61.500 61.500 60.121 1.379 RESID 80 (S): CB 62.500 62.500 62.865 -0.365 RESID 80 (S): H 7.870 7.870 7.412 0.458 RESID 81 (W): N 123.300 123.300 116.671 6.629 RESID 81 (W): HA 4.810 4.810 4.984 -0.174 RESID 81 (W): C 178.200 178.200 177.156 1.044 RESID 81 (W): CA 56.500 56.500 55.872 0.628 RESID 81 (W): CB 29.200 29.200 29.135 0.065 RESID 81 (W): H 8.010 8.010 7.165 0.845 RESID 82 (Q): N 120.400 120.400 123.433 -3.033 RESID 82 (Q): HA 4.080 4.080 4.177 -0.097 RESID 82 (Q): C 177.600 177.600 176.562 1.038 RESID 82 (Q): CA 59.200 59.200 58.449 0.751 RESID 82 (Q): CB 28.200 28.200 28.523 -0.323 RESID 82 (Q): H 8.080 8.080 8.246 -0.166 RESID 83 (K): N 115.600 115.600 117.501 -1.901 RESID 83 (K): HA 4.220 4.220 4.249 -0.029 RESID 83 (K): C 177.400 177.400 176.388 1.012 RESID 83 (K): CA 57.600 57.600 57.589 0.011 RESID 83 (K): CB 32.500 32.500 32.349 0.151 RESID 83 (K): H 7.770 7.770 8.252 -0.482 RESID 84 (L): N 117.900 117.900 118.337 -0.437 RESID 84 (L): HA 4.280 4.280 4.543 -0.263 RESID 84 (L): C 177.500 177.500 177.498 0.002 RESID 84 (L): CA 56.000 56.000 55.184 0.816 RESID 84 (L): CB 42.900 42.900 44.229 -1.329 RESID 84 (L): H 7.670 7.670 8.058 -0.388 RESID 85 (I): N 115.400 115.400 113.440 1.960 RESID 85 (I): HA 4.130 4.130 4.504 -0.374 RESID 85 (I): C 175.100 175.100 175.196 -0.096 RESID 85 (I): CA 61.400 61.400 59.379 2.021 RESID 85 (I): CB 39.600 39.600 40.732 -1.132 RESID 85 (I): H 7.490 7.490 8.001 -0.511 N HA C CA CB H RESID 8 (S): 0.461 0.467 ----- -0.145 -0.121 0.136 RESID 9 (P): ----- 0.052 -0.805 0.354 0.382 ----- RESID 10 (Q): 0.007 -0.364 -0.731 0.967 -0.547 -0.138 RESID 11 (Q): 0.824 -0.040 1.416 0.593 -0.088 0.007 RESID 12 (I): 8.378 -0.522 -0.134 2.225 0.080 0.316 RESID 13 (R): -2.101 -0.183 -0.116 0.344 -1.931 0.280 RESID 14 (D): 1.209 -0.221 2.263 2.257 -0.282 0.233 RESID 15 (R): 2.378 -0.497 2.308 2.535 -1.903 0.460 RESID 16 (L): 0.175 -0.343 0.646 0.118 -1.489 -0.053 RESID 17 (L): -3.244 -0.083 0.848 0.047 0.447 -0.053 RESID 18 (Q): -1.520 0.005 -0.696 0.148 0.388 -0.361 RESID 19 (A): -1.070 0.282 -1.134 -1.131 2.760 0.293 RESID 20 (I): 2.179 0.553 -0.320 0.186 1.344 0.091 RESID 21 (D): 3.216 -0.075 ----- 0.309 -0.423 0.238 RESID 22 (P): ----- -0.018 0.967 1.875 0.391 ----- RESID 23 (Q): -2.639 0.116 -0.773 -1.989 -1.277 0.008 RESID 24 (S): -0.116 -0.864 -0.598 3.031 -3.576 0.230 RESID 25 (N): -4.911 -0.260 0.686 -0.696 -1.216 0.774 RESID 26 (I): 4.201 -0.312 -0.331 2.204 -0.892 0.387 RESID 27 (R): 10.487 0.607 -0.096 -2.239 2.396 0.557 RESID 28 (N): -0.682 -0.050 -0.871 -0.574 0.189 -0.871 RESID 29 (M): 3.110 0.067 0.055 -1.405 -1.357 0.202 RESID 30 (V): 4.510 -0.239 1.682 2.058 0.277 0.083 RESID 31 (A): -1.664 -0.331 0.973 -0.199 0.087 -0.777 RESID 32 (V): 0.941 -0.490 1.141 3.487 -1.018 0.155 RESID 33 (L): 0.184 -0.442 1.624 1.312 -1.263 0.782 RESID 34 (E): 0.354 0.047 0.690 -0.014 -0.129 0.303 RESID 35 (V): 2.024 -0.170 0.893 0.938 -0.945 0.519 RESID 36 (I): 0.791 -0.275 -0.699 0.063 -0.505 1.206 RESID 37 (S): 0.778 0.087 2.044 1.304 0.266 0.152 RESID 38 (S): 1.209 -0.198 0.292 1.377 -0.867 0.746 RESID 39 (L): -1.221 0.042 0.125 -0.069 0.976 -0.434 RESID 40 (E): -0.700 -0.361 1.170 0.081 1.079 -0.340 RESID 41 (K): -0.436 -0.224 0.349 0.938 0.261 -0.017 RESID 42 (Y): -1.748 0.040 ----- -0.589 -1.900 -0.230 RESID 43 (P): ----- 0.178 0.194 -0.148 -0.415 ----- RESID 44 (I): -0.375 0.347 -2.085 -1.366 2.737 0.245 RESID 45 (T): -3.687 -0.138 0.091 -0.327 1.133 -0.715 RESID 46 (K): -4.197 -0.057 -0.434 0.586 0.662 0.170 RESID 47 (E): -0.198 -0.021 1.443 2.199 -0.624 0.339 RESID 48 (A): 1.771 0.039 2.911 1.060 -1.240 0.258 RESID 49 (L): 0.142 -0.465 1.983 0.951 -0.255 -0.200 RESID 50 (E): 3.243 -0.015 0.214 0.455 0.054 -0.249 RESID 51 (E): -2.637 -0.137 0.551 0.369 0.550 0.037 RESID 52 (T): -5.687 -0.237 0.551 1.052 2.473 -0.312 RESID 53 (R): -4.180 0.136 0.869 0.322 -0.798 -0.428 RESID 54 (L): -2.467 -0.381 0.029 0.872 2.036 -0.385 RESID 55 (G): -0.198 ----- -0.596 0.038 ----- 0.243 RESID 56 (K): 1.289 0.045 -0.424 0.407 0.438 -0.568 RESID 57 (L): -2.566 -0.003 0.713 0.142 1.124 0.333 RESID 58 (I): -3.140 0.019 -0.028 -1.162 -0.804 0.730 RESID 59 (N): 0.475 -0.071 -0.769 0.239 0.192 -0.380 RESID 60 (D): -0.584 -0.106 0.889 0.619 -1.179 0.693 RESID 61 (V): -1.996 -0.120 1.666 1.055 0.845 -0.310 RESID 62 (R): 2.076 -0.620 -0.342 0.941 -0.107 0.840 RESID 63 (K): -2.524 -0.265 -0.186 1.606 0.685 0.381 RESID 64 (K): -4.142 0.123 0.194 -1.924 0.393 -0.620 RESID 65 (T): 1.021 -0.106 0.586 1.259 -0.320 -0.691 RESID 66 (K): 3.936 -0.078 0.565 0.074 0.294 0.050 RESID 67 (N): 1.534 0.209 -2.231 -0.278 0.609 0.343 RESID 68 (E): 3.833 0.113 0.776 -0.037 0.390 -0.032 RESID 69 (E): 1.551 -0.321 0.645 1.822 -0.152 -0.045 RESID 70 (L): -0.133 -0.289 0.026 1.425 -0.727 0.194 RESID 71 (A): 0.407 -0.286 1.921 1.308 -0.994 -0.353 RESID 72 (K): 4.119 -0.494 2.083 2.891 -0.045 0.343 RESID 73 (R): -0.186 -0.191 2.747 0.936 1.367 -0.422 RESID 74 (A): -0.812 -0.282 -1.345 -0.733 -1.143 1.112 RESID 75 (K): 2.602 -0.434 1.110 2.329 0.270 0.087 RESID 76 (K): -0.412 -0.286 1.355 1.396 -0.715 0.280 RESID 77 (L): 1.024 -0.397 -0.327 0.883 -0.495 -0.790 RESID 78 (L): -2.665 -0.010 1.842 -0.029 0.417 0.497 RESID 79 (R): 3.122 0.236 0.675 0.395 0.341 0.196 RESID 80 (S): 3.291 0.179 2.047 1.379 -0.365 0.458 RESID 81 (W): 6.629 -0.174 1.044 0.628 0.065 0.845 RESID 82 (Q): -3.033 -0.097 1.038 0.751 -0.323 -0.166 RESID 83 (K): -1.901 -0.029 1.012 0.011 0.151 -0.482 RESID 84 (L): -0.437 -0.263 0.002 0.816 -1.329 -0.388 RESID 85 (I): 1.960 -0.374 -0.096 2.021 -1.132 -0.511 DATA CS_STAT_INFO N RMS: 2.872 ppm Count: 76 Average Difference: -0.295 +/- 2.876 ppm DATA CS_STAT_INFO HA RMS: 0.283 ppm Count: 80 Average Difference: 0.110 +/- 0.263 ppm DATA CS_STAT_INFO C RMS: 1.156 ppm Count: 76 Average Difference: -0.489 +/- 1.054 ppm DATA CS_STAT_INFO CA RMS: 1.277 ppm Count: 79 Average Difference: -0.593 +/- 1.138 ppm DATA CS_STAT_INFO CB RMS: 1.091 ppm Count: 78 Average Difference: 0.091 +/- 1.095 ppm DATA CS_STAT_INFO HN RMS: 0.457 ppm Count: 76 Average Difference: -0.074 +/- 0.454 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 7 (A): N 123.700 123.700 122.746 0.954 RESID 7 (A): HA 4.420 4.420 4.429 -0.009 RESID 7 (A): C 176.700 176.700 175.457 1.243 RESID 7 (A): CA 51.600 51.600 51.617 -0.017 RESID 7 (A): CB 19.900 19.900 20.941 -1.041 RESID 7 (A): H 8.040 8.040 7.940 0.100 RESID 8 (S): N 117.100 117.100 117.001 0.099 RESID 8 (S): HA 4.750 4.750 4.293 0.457 RESID 8 (S): CA 56.000 56.000 56.401 -0.401 RESID 8 (S): CB 63.300 63.300 63.538 -0.238 RESID 8 (S): H 8.430 8.430 8.363 0.067 RESID 9 (P): HA 3.940 3.940 3.947 -0.007 RESID 9 (P): C 177.400 177.400 178.119 -0.719 RESID 9 (P): CA 65.800 65.800 65.393 0.407 RESID 9 (P): CB 32.000 32.000 31.664 0.336 RESID 10 (Q): N 116.000 116.000 116.778 -0.778 RESID 10 (Q): HA 3.660 3.660 4.032 -0.372 RESID 10 (Q): C 177.500 177.500 178.067 -0.567 RESID 10 (Q): CA 60.300 60.300 59.435 0.865 RESID 10 (Q): CB 27.500 27.500 28.011 -0.511 RESID 10 (Q): H 8.350 8.350 8.250 0.100 RESID 11 (Q): N 119.200 119.200 118.651 0.549 RESID 11 (Q): HA 4.080 4.080 4.074 0.006 RESID 11 (Q): C 179.600 179.600 178.289 1.311 RESID 11 (Q): CA 58.900 58.900 58.580 0.320 RESID 11 (Q): CB 28.600 28.600 28.202 0.398 RESID 11 (Q): H 7.680 7.680 7.762 -0.082 RESID 12 (I): N 121.300 121.300 114.382 6.918 RESID 12 (I): HA 3.530 3.530 3.960 -0.430 RESID 12 (I): C 177.200 177.200 177.225 -0.025 RESID 12 (I): CA 65.300 65.300 63.652 1.648 RESID 12 (I): CB 37.400 37.400 37.547 -0.147 RESID 12 (I): H 8.190 8.190 8.042 0.148 RESID 13 (R): N 120.200 120.200 121.997 -1.797 RESID 13 (R): HA 3.740 3.740 3.937 -0.197 RESID 13 (R): C 177.700 177.700 178.054 -0.354 RESID 13 (R): CA 60.300 60.300 59.568 0.732 RESID 13 (R): CB 28.200 28.200 29.863 -1.663 RESID 13 (R): H 8.320 8.320 7.684 0.636 RESID 14 (D): N 119.200 119.200 118.017 1.183 RESID 14 (D): HA 4.330 4.330 4.534 -0.204 RESID 14 (D): C 178.800 178.800 177.061 1.739 RESID 14 (D): CA 58.000 58.000 56.074 1.926 RESID 14 (D): CB 39.600 39.600 40.274 -0.674 RESID 14 (D): H 8.280 8.280 8.132 0.148 RESID 15 (R): N 120.400 120.400 118.494 1.906 RESID 15 (R): HA 3.970 3.970 4.472 -0.502 RESID 15 (R): C 179.300 179.300 177.140 2.160 RESID 15 (R): CA 59.200 59.200 56.627 2.573 RESID 15 (R): CB 30.000 30.000 31.886 -1.886 RESID 15 (R): H 7.980 7.980 7.626 0.354 RESID 16 (L): N 120.500 120.500 120.951 -0.451 RESID 16 (L): HA 3.970 3.970 4.377 -0.407 RESID 16 (L): C 178.500 178.500 177.773 0.727 RESID 16 (L): CA 58.100 58.100 57.288 0.812 RESID 16 (L): CB 41.200 41.200 42.643 -1.443 RESID 16 (L): H 8.210 8.210 8.563 -0.353 RESID 17 (L): N 116.100 116.100 120.084 -3.984 RESID 17 (L): HA 4.000 4.000 4.144 -0.144 RESID 17 (L): C 179.400 179.400 179.214 0.186 RESID 17 (L): CA 57.600 57.600 57.972 -0.372 RESID 17 (L): CB 41.700 41.700 41.372 0.328 RESID 17 (L): H 8.310 8.310 8.346 -0.036 RESID 18 (Q): N 114.300 114.300 116.777 -2.477 RESID 18 (Q): HA 4.240 4.240 4.147 0.093 RESID 18 (Q): C 176.700 176.700 177.941 -1.241 RESID 18 (Q): CA 57.000 57.000 57.264 -0.264 RESID 18 (Q): CB 28.800 28.800 27.389 1.411 RESID 18 (Q): H 7.460 7.460 8.330 -0.870 RESID 19 (A): N 120.800 120.800 121.946 -1.146 RESID 19 (A): HA 4.490 4.490 4.219 0.271 RESID 19 (A): C 176.000 176.000 177.035 -1.035 RESID 19 (A): CA 52.600 52.600 53.949 -1.349 RESID 19 (A): CB 22.100 22.100 18.960 3.140 RESID 19 (A): H 7.770 7.770 7.845 -0.075 RESID 20 (I): N 113.500 113.500 111.934 1.566 RESID 20 (I): HA 5.200 5.200 4.702 0.498 RESID 20 (I): C 173.600 173.600 174.352 -0.752 RESID 20 (I): CA 59.200 59.200 58.686 0.514 RESID 20 (I): CB 41.800 41.800 39.804 1.996 RESID 20 (I): H 7.360 7.360 7.313 0.047 RESID 21 (D): N 122.500 122.500 119.292 3.208 RESID 21 (D): HA 4.980 4.980 5.102 -0.122 RESID 21 (D): CA 52.100 52.100 51.950 0.150 RESID 21 (D): CB 41.200 41.200 41.833 -0.633 RESID 21 (D): H 8.530 8.530 8.444 0.086 RESID 22 (P): HA 4.450 4.450 4.407 0.043 RESID 22 (P): C 177.500 177.500 177.472 0.028 RESID 22 (P): CA 65.200 65.200 64.503 0.697 RESID 22 (P): CB 31.900 31.900 32.230 -0.330 RESID 23 (Q): N 115.900 115.900 118.290 -2.390 RESID 23 (Q): HA 4.420 4.420 4.155 0.265 RESID 23 (Q): C 174.800 174.800 176.325 -1.525 RESID 23 (Q): CA 55.400 55.400 58.365 -2.965 RESID 23 (Q): CB 28.700 28.700 29.377 -0.677 RESID 23 (Q): H 7.950 7.950 8.294 -0.344 RESID 24 (S): N 107.900 107.900 105.148 2.752 RESID 24 (S): HA 3.730 3.730 4.539 -0.809 RESID 24 (S): C 173.200 173.200 174.283 -1.083 RESID 24 (S): CA 60.300 60.300 57.749 2.551 RESID 24 (S): CB 60.300 60.300 64.085 -3.785 RESID 24 (S): H 8.270 8.270 7.598 0.672 RESID 25 (N): N 117.000 117.000 121.939 -4.939 RESID 25 (N): HA 4.530 4.530 4.724 -0.194 RESID 25 (N): C 175.600 175.600 175.099 0.501 RESID 25 (N): CA 52.800 52.800 54.393 -1.593 RESID 25 (N): CB 38.500 38.500 39.366 -0.866 RESID 25 (N): H 8.500 8.500 7.987 0.513 RESID 26 (I): N 122.400 122.400 117.407 4.993 RESID 26 (I): HA 3.820 3.820 4.165 -0.345 RESID 26 (I): C 176.400 176.400 176.575 -0.175 RESID 26 (I): CA 63.600 63.600 60.894 2.706 RESID 26 (I): CB 38.600 38.600 39.456 -0.856 RESID 26 (I): H 8.890 8.890 8.446 0.444 RESID 27 (R): N 127.600 127.600 117.885 9.715 RESID 27 (R): HA 4.530 4.530 3.831 0.699 RESID 27 (R): C 176.000 176.000 176.683 -0.683 RESID 27 (R): CA 56.500 56.500 58.967 -2.466 RESID 27 (R): CB 31.400 31.400 28.947 2.453 RESID 27 (R): H 9.070 9.070 8.412 0.658 RESID 28 (N): N 117.300 117.300 119.464 -2.164 RESID 28 (N): HA 4.930 4.930 4.921 0.009 RESID 28 (N): C 174.300 174.300 175.343 -1.043 RESID 28 (N): CA 51.600 51.600 51.843 -0.243 RESID 28 (N): CB 39.000 39.000 38.318 0.682 RESID 28 (N): H 7.510 7.510 8.302 -0.792 RESID 29 (M): N 125.700 125.700 122.877 2.823 RESID 29 (M): HA 4.190 4.190 4.150 0.040 RESID 29 (M): C 177.300 177.300 176.462 0.838 RESID 29 (M): CA 57.600 57.600 58.955 -1.355 RESID 29 (M): CB 31.400 31.400 32.880 -1.480 RESID 29 (M): H 8.940 8.940 8.080 0.860 RESID 30 (V): N 118.600 118.600 113.155 5.445 RESID 30 (V): HA 3.520 3.520 3.987 -0.467 RESID 30 (V): C 178.800 178.800 175.897 2.903 RESID 30 (V): CA 66.900 66.900 63.001 3.899 RESID 30 (V): CB 31.500 31.500 29.933 1.567 RESID 30 (V): H 7.910 7.910 7.864 0.046 RESID 31 (A): N 120.600 120.600 121.977 -1.377 RESID 31 (A): HA 4.130 4.130 4.479 -0.349 RESID 31 (A): C 180.300 180.300 179.032 1.268 RESID 31 (A): CA 54.300 54.300 53.790 0.510 RESID 31 (A): CB 18.900 18.900 19.879 -0.979 RESID 31 (A): H 7.270 7.270 7.766 -0.496 RESID 32 (V): N 117.900 117.900 120.459 -2.559 RESID 32 (V): HA 3.380 3.380 3.833 -0.453 RESID 32 (V): C 177.700 177.700 176.975 0.725 RESID 32 (V): CA 67.700 67.700 65.545 2.155 RESID 32 (V): CB 30.900 30.900 31.807 -0.907 RESID 32 (V): H 7.640 7.640 7.571 0.069 RESID 33 (L): N 119.900 119.900 118.532 1.368 RESID 33 (L): HA 3.910 3.910 4.147 -0.237 RESID 33 (L): C 179.900 179.900 177.582 2.318 RESID 33 (L): CA 58.300 58.300 57.196 1.104 RESID 33 (L): CB 40.700 40.700 41.882 -1.182 RESID 33 (L): H 8.450 8.450 8.245 0.205 RESID 34 (E): N 121.200 121.200 118.508 2.692 RESID 34 (E): HA 4.060 4.060 4.221 -0.161 RESID 34 (E): C 179.800 179.800 178.916 0.884 RESID 34 (E): CA 59.800 59.800 58.839 0.961 RESID 34 (E): CB 29.300 29.300 30.075 -0.774 RESID 34 (E): H 8.080 8.080 7.403 0.677 RESID 35 (V): N 122.400 122.400 121.655 0.745 RESID 35 (V): HA 3.600 3.600 3.706 -0.106 RESID 35 (V): C 177.900 177.900 177.471 0.429 RESID 35 (V): CA 67.100 67.100 66.121 0.979 RESID 35 (V): CB 30.900 30.900 31.736 -0.836 RESID 35 (V): H 8.060 8.060 7.663 0.397 RESID 36 (I): N 119.800 119.800 119.795 0.005 RESID 36 (I): HA 3.560 3.560 3.717 -0.157 RESID 36 (I): C 177.500 177.500 177.807 -0.307 RESID 36 (I): CA 64.200 64.200 64.536 -0.336 RESID 36 (I): CB 36.300 36.300 36.668 -0.368 RESID 36 (I): H 8.420 8.420 7.576 0.844 RESID 37 (S): N 114.700 114.700 112.924 1.776 RESID 37 (S): HA 4.290 4.290 4.331 -0.041 RESID 37 (S): C 177.300 177.300 174.974 2.326 RESID 37 (S): CA 61.900 61.900 59.273 2.627 RESID 37 (S): CB 63.100 63.100 62.695 0.405 RESID 37 (S): H 8.430 8.430 7.978 0.452 RESID 38 (S): N 117.200 117.200 115.961 1.239 RESID 38 (S): HA 4.290 4.290 4.532 -0.242 RESID 38 (S): C 176.700 176.700 176.322 0.378 RESID 38 (S): CA 62.500 62.500 60.714 1.786 RESID 38 (S): CB 63.100 63.100 64.180 -1.081 RESID 38 (S): H 8.200 8.200 7.708 0.492 RESID 39 (L): N 121.600 121.600 123.931 -2.331 RESID 39 (L): HA 4.370 4.370 4.015 0.355 RESID 39 (L): C 178.700 178.700 179.152 -0.452 RESID 39 (L): CA 57.100 57.100 58.509 -1.409 RESID 39 (L): CB 42.800 42.800 41.296 1.504 RESID 39 (L): H 8.150 8.150 8.593 -0.443 RESID 40 (E): N 118.600 118.600 116.532 2.068 RESID 40 (E): HA 3.900 3.900 4.251 -0.351 RESID 40 (E): C 178.100 178.100 177.460 0.640 RESID 40 (E): CA 58.700 58.700 58.880 -0.180 RESID 40 (E): CB 30.300 30.300 29.340 0.960 RESID 40 (E): H 8.190 8.190 8.285 -0.095 RESID 41 (K): N 116.300 116.300 116.458 -0.158 RESID 41 (K): HA 4.230 4.230 4.383 -0.153 RESID 41 (K): C 175.800 175.800 176.397 -0.597 RESID 41 (K): CA 56.600 56.600 55.682 0.918 RESID 41 (K): CB 33.600 33.600 32.612 0.988 RESID 41 (K): H 7.440 7.440 7.747 -0.307 RESID 42 (Y): N 121.400 121.400 124.762 -3.362 RESID 42 (Y): HA 4.860 4.860 4.727 0.133 RESID 42 (Y): CA 55.400 55.400 55.471 -0.071 RESID 42 (Y): CB 39.600 39.600 39.397 0.203 RESID 42 (Y): H 7.730 7.730 7.783 -0.053 RESID 43 (P): HA 4.760 4.760 4.509 0.251 RESID 43 (P): C 175.800 175.800 175.471 0.329 RESID 43 (P): CA 62.500 62.500 62.757 -0.257 RESID 43 (P): CB 30.300 30.300 30.357 -0.057 RESID 44 (I): N 124.000 124.000 124.665 -0.665 RESID 44 (I): HA 4.470 4.470 4.120 0.350 RESID 44 (I): C 174.300 174.300 176.193 -1.893 RESID 44 (I): CA 60.300 60.300 61.706 -1.406 RESID 44 (I): CB 40.700 40.700 37.803 2.897 RESID 44 (I): H 8.200 8.200 8.025 0.175 RESID 45 (T): N 112.200 112.200 118.406 -6.206 RESID 45 (T): HA 4.530 4.530 4.809 -0.279 RESID 45 (T): C 175.100 175.100 175.173 -0.073 RESID 45 (T): CA 59.800 59.800 59.981 -0.181 RESID 45 (T): CB 72.300 72.300 71.666 0.634 RESID 45 (T): H 7.330 7.330 7.488 -0.158 RESID 46 (K): N 121.500 121.500 123.050 -1.550 RESID 46 (K): HA 3.740 3.740 3.843 -0.103 RESID 46 (K): C 178.200 178.200 178.482 -0.282 RESID 46 (K): CA 60.000 60.000 59.414 0.586 RESID 46 (K): CB 32.500 32.500 31.878 0.622 RESID 46 (K): H 9.090 9.090 8.727 0.363 RESID 47 (E): N 118.400 118.400 118.549 -0.149 RESID 47 (E): HA 4.020 4.020 4.011 0.009 RESID 47 (E): C 179.000 179.000 178.544 0.456 RESID 47 (E): CA 60.800 60.800 59.271 1.529 RESID 47 (E): CB 28.700 28.700 29.152 -0.452 RESID 47 (E): H 9.010 9.010 8.800 0.210 RESID 48 (A): N 122.300 122.300 120.434 1.866 RESID 48 (A): HA 4.270 4.270 4.241 0.029 RESID 48 (A): C 181.900 181.900 178.855 3.045 RESID 48 (A): CA 54.900 54.900 54.338 0.562 RESID 48 (A): CB 18.800 18.800 19.101 -0.301 RESID 48 (A): H 7.860 7.860 7.374 0.486 RESID 49 (L): N 122.200 122.200 121.534 0.666 RESID 49 (L): HA 3.580 3.580 4.144 -0.564 RESID 49 (L): C 179.800 179.800 178.360 1.440 RESID 49 (L): CA 58.700 58.700 57.406 1.294 RESID 49 (L): CB 41.300 41.300 41.446 -0.146 RESID 49 (L): H 8.260 8.260 7.975 0.285 RESID 50 (E): N 120.400 120.400 118.134 2.266 RESID 50 (E): HA 4.040 4.040 3.960 0.080 RESID 50 (E): C 178.900 178.900 178.715 0.185 RESID 50 (E): CA 59.200 59.200 59.573 -0.373 RESID 50 (E): CB 29.200 29.200 28.743 0.457 RESID 50 (E): H 8.120 8.120 8.668 -0.548 RESID 51 (E): N 118.500 118.500 120.514 -2.014 RESID 51 (E): HA 4.050 4.050 4.130 -0.080 RESID 51 (E): C 178.800 178.800 178.316 0.484 RESID 51 (E): CA 59.200 59.200 58.963 0.237 RESID 51 (E): CB 30.300 30.300 29.355 0.945 RESID 51 (E): H 8.200 8.200 8.100 0.100 RESID 52 (T): N 104.700 104.700 109.375 -4.675 RESID 52 (T): HA 4.090 4.090 4.397 -0.307 RESID 52 (T): C 175.400 175.400 174.385 1.015 RESID 52 (T): CA 63.100 63.100 62.273 0.827 RESID 52 (T): CB 71.800 71.800 70.009 1.791 RESID 52 (T): H 7.840 7.840 7.643 0.197 RESID 53 (R): N 114.400 114.400 118.614 -4.214 RESID 53 (R): HA 4.110 4.110 3.927 0.183 RESID 53 (R): C 177.200 177.200 176.528 0.672 RESID 53 (R): CA 57.300 57.300 56.625 0.675 RESID 53 (R): CB 27.500 27.500 27.020 0.480 RESID 53 (R): H 7.680 7.680 7.663 0.017 RESID 54 (L): N 117.200 117.200 119.776 -2.576 RESID 54 (L): HA 3.810 3.810 4.120 -0.310 RESID 54 (L): C 178.200 178.200 178.411 -0.211 RESID 54 (L): CA 58.700 58.700 58.149 0.551 RESID 54 (L): CB 43.400 43.400 41.476 1.924 RESID 54 (L): H 7.460 7.460 7.745 -0.285 RESID 55 (G): N 105.900 105.900 105.658 0.242 RESID 55 (G): C 175.500 175.500 175.903 -0.403 RESID 55 (G): CA 47.200 47.200 46.846 0.354 RESID 55 (G): H 8.650 8.650 8.511 0.139 RESID 56 (K): N 123.300 123.300 121.220 2.080 RESID 56 (K): HA 4.110 4.110 3.992 0.118 RESID 56 (K): C 178.300 178.300 178.148 0.152 RESID 56 (K): CA 59.200 59.200 59.239 -0.039 RESID 56 (K): CB 32.500 32.500 32.393 0.107 RESID 56 (K): H 7.210 7.210 7.574 -0.364 RESID 57 (L): N 117.700 117.700 120.726 -3.026 RESID 57 (L): HA 4.180 4.180 4.074 0.106 RESID 57 (L): C 179.600 179.600 178.682 0.918 RESID 57 (L): CA 57.700 57.700 57.910 -0.210 RESID 57 (L): CB 43.400 43.400 41.992 1.408 RESID 57 (L): H 7.900 7.900 7.923 -0.023 RESID 58 (I): N 116.600 116.600 118.548 -1.948 RESID 58 (I): HA 3.680 3.680 3.759 -0.079 RESID 58 (I): C 177.900 177.900 178.567 -0.667 RESID 58 (I): CA 63.100 63.100 64.156 -1.056 RESID 58 (I): CB 35.800 35.800 36.510 -0.709 RESID 58 (I): H 8.640 8.640 8.111 0.529 RESID 59 (N): N 119.600 119.600 119.493 0.107 RESID 59 (N): HA 4.370 4.370 4.472 -0.102 RESID 59 (N): C 176.700 176.700 177.623 -0.923 RESID 59 (N): CA 57.000 57.000 56.968 0.032 RESID 59 (N): CB 38.500 38.500 38.441 0.058 RESID 59 (N): H 8.120 8.120 8.312 -0.192 RESID 60 (D): N 119.600 119.600 120.668 -1.068 RESID 60 (D): HA 4.380 4.380 4.452 -0.072 RESID 60 (D): C 179.400 179.400 178.664 0.736 RESID 60 (D): CA 57.600 57.600 57.565 0.035 RESID 60 (D): CB 39.600 39.600 41.080 -1.480 RESID 60 (D): H 8.490 8.490 8.006 0.484 RESID 61 (V): N 118.700 118.700 120.578 -1.878 RESID 61 (V): HA 3.750 3.750 4.110 -0.360 RESID 61 (V): C 179.000 179.000 177.436 1.564 RESID 61 (V): CA 65.800 65.800 64.886 0.914 RESID 61 (V): CB 32.500 32.500 31.666 0.834 RESID 61 (V): H 7.930 7.930 8.214 -0.284 RESID 62 (R): N 120.900 120.900 118.435 2.465 RESID 62 (R): HA 3.650 3.650 4.232 -0.582 RESID 62 (R): C 177.100 177.100 177.411 -0.311 RESID 62 (R): CA 59.200 59.200 58.734 0.466 RESID 62 (R): CB 29.800 29.800 29.930 -0.130 RESID 62 (R): H 8.620 8.620 7.555 1.065 RESID 63 (K): N 115.700 115.700 116.499 -0.799 RESID 63 (K): HA 3.930 3.930 4.276 -0.346 RESID 63 (K): C 177.600 177.600 177.479 0.121 RESID 63 (K): CA 59.200 59.200 57.544 1.656 RESID 63 (K): CB 33.000 33.000 32.138 0.862 RESID 63 (K): H 7.940 7.940 7.666 0.274 RESID 64 (K): N 115.300 115.300 118.891 -3.591 RESID 64 (K): HA 4.430 4.430 4.381 0.049 RESID 64 (K): C 176.900 176.900 177.135 -0.235 RESID 64 (K): CA 55.400 55.400 56.559 -1.159 RESID 64 (K): CB 34.100 34.100 33.819 0.281 RESID 64 (K): H 7.130 7.130 7.619 -0.489 RESID 65 (T): N 113.500 113.500 114.800 -1.300 RESID 65 (T): HA 4.520 4.520 4.509 0.011 RESID 65 (T): C 173.200 173.200 172.532 0.668 RESID 65 (T): CA 62.000 62.000 60.569 1.431 RESID 65 (T): CB 69.600 69.600 71.097 -1.497 RESID 65 (T): H 7.250 7.250 8.090 -0.840 RESID 66 (K): N 125.700 125.700 126.135 -0.435 RESID 66 (K): HA 4.510 4.510 4.430 0.080 RESID 66 (K): C 175.900 175.900 175.690 0.210 RESID 66 (K): CA 55.400 55.400 55.427 -0.027 RESID 66 (K): CB 32.000 32.000 32.344 -0.344 RESID 66 (K): H 8.500 8.500 8.524 -0.024 RESID 67 (N): N 122.100 122.100 123.146 -1.046 RESID 67 (N): HA 4.690 4.690 4.624 0.066 RESID 67 (N): C 174.400 174.400 175.778 -1.378 RESID 67 (N): CA 53.200 53.200 53.914 -0.714 RESID 67 (N): CB 39.000 39.000 39.151 -0.151 RESID 67 (N): H 8.570 8.570 8.452 0.118 RESID 68 (E): N 128.400 128.400 120.159 8.241 RESID 68 (E): HA 3.990 3.990 4.184 -0.194 RESID 68 (E): C 178.500 178.500 176.677 1.823 RESID 68 (E): CA 59.300 59.300 59.067 0.233 RESID 68 (E): CB 29.800 29.800 30.072 -0.272 RESID 68 (E): H 8.850 8.850 8.714 0.136 RESID 69 (E): N 120.300 120.300 115.686 4.614 RESID 69 (E): HA 4.030 4.030 4.308 -0.278 RESID 69 (E): C 179.000 179.000 176.760 2.240 RESID 69 (E): CA 59.200 59.200 56.792 2.408 RESID 69 (E): CB 29.200 29.200 29.915 -0.715 RESID 69 (E): H 8.190 8.190 8.291 -0.101 RESID 70 (L): N 121.300 121.300 122.131 -0.831 RESID 70 (L): HA 3.870 3.870 4.059 -0.189 RESID 70 (L): C 178.500 178.500 177.929 0.571 RESID 70 (L): CA 58.200 58.200 57.562 0.638 RESID 70 (L): CB 40.700 40.700 41.812 -1.112 RESID 70 (L): H 8.120 8.120 8.424 -0.304 RESID 71 (A): N 121.000 121.000 119.865 1.135 RESID 71 (A): HA 3.740 3.740 3.860 -0.120 RESID 71 (A): C 180.100 180.100 177.958 2.142 RESID 71 (A): CA 56.500 56.500 55.077 1.423 RESID 71 (A): CB 17.700 17.700 18.595 -0.895 RESID 71 (A): H 8.330 8.330 8.557 -0.227 RESID 72 (K): N 118.200 118.200 113.795 4.405 RESID 72 (K): HA 3.960 3.960 4.463 -0.503 RESID 72 (K): C 179.800 179.800 178.576 1.224 RESID 72 (K): CA 59.800 59.800 57.545 2.255 RESID 72 (K): CB 32.500 32.500 32.507 -0.007 RESID 72 (K): H 8.150 8.150 7.792 0.358 RESID 73 (R): N 120.600 120.600 121.319 -0.719 RESID 73 (R): HA 3.990 3.990 4.127 -0.137 RESID 73 (R): C 180.100 180.100 178.406 1.694 RESID 73 (R): CA 59.300 59.300 59.350 -0.050 RESID 73 (R): CB 32.000 32.000 30.038 1.962 RESID 73 (R): H 8.140 8.140 8.520 -0.380 RESID 74 (A): N 121.700 121.700 121.054 0.646 RESID 74 (A): HA 3.780 3.780 4.171 -0.391 RESID 74 (A): C 178.100 178.100 178.332 -0.232 RESID 74 (A): CA 54.900 54.900 54.662 0.238 RESID 74 (A): CB 17.200 17.200 18.366 -1.167 RESID 74 (A): H 8.970 8.970 7.808 1.162 RESID 75 (K): N 117.900 117.900 116.992 0.908 RESID 75 (K): HA 3.740 3.740 4.423 -0.683 RESID 75 (K): C 178.300 178.300 178.467 -0.167 RESID 75 (K): CA 60.300 60.300 57.425 2.875 RESID 75 (K): CB 32.500 32.500 32.836 -0.336 RESID 75 (K): H 8.200 8.200 7.527 0.673 RESID 76 (K): N 118.800 118.800 120.058 -1.258 RESID 76 (K): HA 3.890 3.890 4.061 -0.171 RESID 76 (K): C 179.200 179.200 178.604 0.596 RESID 76 (K): CA 59.800 59.800 59.076 0.724 RESID 76 (K): CB 32.400 32.400 32.619 -0.219 RESID 76 (K): H 7.630 7.630 7.461 0.169 RESID 77 (L): N 121.400 121.400 120.435 0.965 RESID 77 (L): HA 3.630 3.630 3.982 -0.352 RESID 77 (L): C 178.200 178.200 178.122 0.078 RESID 77 (L): CA 57.600 57.600 56.785 0.815 RESID 77 (L): CB 41.800 41.800 42.303 -0.503 RESID 77 (L): H 7.430 7.430 7.841 -0.411 RESID 78 (L): N 117.600 117.600 120.347 -2.747 RESID 78 (L): HA 3.760 3.760 3.650 0.110 RESID 78 (L): C 180.300 180.300 178.568 1.732 RESID 78 (L): CA 58.100 58.100 57.741 0.359 RESID 78 (L): CB 41.200 41.200 40.828 0.372 RESID 78 (L): H 7.960 7.960 7.784 0.176 RESID 79 (R): N 119.800 119.800 117.056 2.744 RESID 79 (R): HA 4.110 4.110 3.939 0.171 RESID 79 (R): C 179.500 179.500 177.964 1.536 RESID 79 (R): CA 59.200 59.200 58.251 0.950 RESID 79 (R): CB 29.700 29.700 29.556 0.144 RESID 79 (R): H 8.110 8.110 7.507 0.603 RESID 80 (S): N 117.800 117.800 112.946 4.854 RESID 80 (S): HA 4.310 4.310 4.143 0.167 RESID 80 (S): C 177.000 177.000 174.728 2.272 RESID 80 (S): CA 61.500 61.500 60.328 1.172 RESID 80 (S): CB 62.500 62.500 63.514 -1.014 RESID 80 (S): H 7.870 7.870 7.407 0.463 RESID 81 (W): N 123.300 123.300 115.719 7.581 RESID 81 (W): HA 4.810 4.810 5.029 -0.219 RESID 81 (W): C 178.200 178.200 176.587 1.613 RESID 81 (W): CA 56.500 56.500 56.080 0.420 RESID 81 (W): CB 29.200 29.200 28.666 0.534 RESID 81 (W): H 8.010 8.010 7.335 0.675 RESID 82 (Q): N 120.400 120.400 120.866 -0.466 RESID 82 (Q): HA 4.080 4.080 4.048 0.032 RESID 82 (Q): C 177.600 177.600 176.270 1.330 RESID 82 (Q): CA 59.200 59.200 59.340 -0.140 RESID 82 (Q): CB 28.200 28.200 28.236 -0.036 RESID 82 (Q): H 8.080 8.080 8.176 -0.096 RESID 83 (K): N 115.600 115.600 115.584 0.016 RESID 83 (K): HA 4.220 4.220 4.312 -0.092 RESID 83 (K): C 177.400 177.400 176.035 1.365 RESID 83 (K): CA 57.600 57.600 56.606 0.994 RESID 83 (K): CB 32.500 32.500 31.365 1.135 RESID 83 (K): H 7.770 7.770 8.260 -0.490 RESID 84 (L): N 117.900 117.900 117.691 0.209 RESID 84 (L): HA 4.280 4.280 4.637 -0.357 RESID 84 (L): C 177.500 177.500 176.358 1.142 RESID 84 (L): CA 56.000 56.000 55.413 0.587 RESID 84 (L): CB 42.900 42.900 44.469 -1.569 RESID 84 (L): H 7.670 7.670 7.875 -0.205 RESID 85 (I): N 115.400 115.400 114.128 1.272 RESID 85 (I): HA 4.130 4.130 4.582 -0.452 RESID 85 (I): C 175.100 175.100 174.899 0.201 RESID 85 (I): CA 61.400 61.400 59.474 1.926 RESID 85 (I): CB 39.600 39.600 40.057 -0.457 RESID 85 (I): H 7.490 7.490 7.984 -0.494 N HA C CA CB H RESID 8 (S): 0.099 0.457 ----- -0.401 -0.238 0.067 RESID 9 (P): ----- -0.007 -0.719 0.407 0.336 ----- RESID 10 (Q): -0.778 -0.372 -0.567 0.865 -0.511 0.100 RESID 11 (Q): 0.549 0.006 1.311 0.320 0.398 -0.082 RESID 12 (I): 6.918 -0.430 -0.025 1.648 -0.147 0.148 RESID 13 (R): -1.797 -0.197 -0.354 0.732 -1.663 0.636 RESID 14 (D): 1.183 -0.204 1.739 1.926 -0.674 0.148 RESID 15 (R): 1.906 -0.502 2.160 2.573 -1.886 0.354 RESID 16 (L): -0.451 -0.407 0.727 0.812 -1.443 -0.353 RESID 17 (L): -3.984 -0.144 0.186 -0.372 0.328 -0.036 RESID 18 (Q): -2.477 0.093 -1.241 -0.264 1.411 -0.870 RESID 19 (A): -1.146 0.271 -1.035 -1.349 3.140 -0.075 RESID 20 (I): 1.566 0.498 -0.752 0.514 1.996 0.047 RESID 21 (D): 3.208 -0.122 ----- 0.150 -0.633 0.086 RESID 22 (P): ----- 0.043 0.028 0.697 -0.330 ----- RESID 23 (Q): -2.390 0.265 -1.525 -2.965 -0.677 -0.344 RESID 24 (S): 2.752 -0.809 -1.083 2.551 -3.785 0.672 RESID 25 (N): -4.939 -0.194 0.501 -1.593 -0.866 0.513 RESID 26 (I): 4.993 -0.345 -0.175 2.706 -0.856 0.444 RESID 27 (R): 9.715 0.699 -0.683 -2.466 2.453 0.658 RESID 28 (N): -2.164 0.009 -1.043 -0.243 0.682 -0.792 RESID 29 (M): 2.823 0.040 0.838 -1.355 -1.480 0.860 RESID 30 (V): 5.445 -0.467 2.903 3.899 1.567 0.046 RESID 31 (A): -1.377 -0.349 1.268 0.510 -0.979 -0.496 RESID 32 (V): -2.559 -0.453 0.725 2.155 -0.907 0.069 RESID 33 (L): 1.368 -0.237 2.318 1.104 -1.182 0.205 RESID 34 (E): 2.692 -0.161 0.884 0.961 -0.774 0.677 RESID 35 (V): 0.745 -0.106 0.429 0.979 -0.836 0.397 RESID 36 (I): 0.005 -0.157 -0.307 -0.336 -0.368 0.844 RESID 37 (S): 1.776 -0.041 2.326 2.627 0.405 0.452 RESID 38 (S): 1.239 -0.242 0.378 1.786 -1.081 0.492 RESID 39 (L): -2.331 0.355 -0.452 -1.409 1.504 -0.443 RESID 40 (E): 2.068 -0.351 0.640 -0.180 0.960 -0.095 RESID 41 (K): -0.158 -0.153 -0.597 0.918 0.988 -0.307 RESID 42 (Y): -3.362 0.133 ----- -0.071 0.203 -0.053 RESID 43 (P): ----- 0.251 0.329 -0.257 -0.057 ----- RESID 44 (I): -0.665 0.350 -1.893 -1.406 2.897 0.175 RESID 45 (T): -6.206 -0.279 -0.073 -0.181 0.634 -0.158 RESID 46 (K): -1.550 -0.103 -0.282 0.586 0.622 0.363 RESID 47 (E): -0.149 0.009 0.456 1.529 -0.452 0.210 RESID 48 (A): 1.866 0.029 3.045 0.562 -0.301 0.486 RESID 49 (L): 0.666 -0.564 1.440 1.294 -0.146 0.285 RESID 50 (E): 2.266 0.080 0.185 -0.373 0.457 -0.548 RESID 51 (E): -2.014 -0.080 0.484 0.237 0.945 0.100 RESID 52 (T): -4.675 -0.307 1.015 0.827 1.791 0.197 RESID 53 (R): -4.214 0.183 0.672 0.675 0.480 0.017 RESID 54 (L): -2.576 -0.310 -0.211 0.551 1.924 -0.285 RESID 55 (G): 0.242 ----- -0.403 0.354 ----- 0.139 RESID 56 (K): 2.080 0.118 0.152 -0.039 0.107 -0.364 RESID 57 (L): -3.026 0.106 0.918 -0.210 1.408 -0.023 RESID 58 (I): -1.948 -0.079 -0.667 -1.056 -0.709 0.529 RESID 59 (N): 0.107 -0.102 -0.923 0.032 0.058 -0.192 RESID 60 (D): -1.068 -0.072 0.736 0.035 -1.480 0.484 RESID 61 (V): -1.878 -0.360 1.564 0.914 0.834 -0.284 RESID 62 (R): 2.465 -0.582 -0.311 0.466 -0.130 1.065 RESID 63 (K): -0.799 -0.346 0.121 1.656 0.862 0.274 RESID 64 (K): -3.591 0.049 -0.235 -1.159 0.281 -0.489 RESID 65 (T): -1.300 0.011 0.668 1.431 -1.497 -0.840 RESID 66 (K): -0.435 0.080 0.210 -0.027 -0.344 -0.024 RESID 67 (N): -1.046 0.066 -1.378 -0.714 -0.151 0.118 RESID 68 (E): 8.241 -0.194 1.823 0.233 -0.272 0.136 RESID 69 (E): 4.614 -0.278 2.240 2.408 -0.715 -0.101 RESID 70 (L): -0.831 -0.189 0.571 0.638 -1.112 -0.304 RESID 71 (A): 1.135 -0.120 2.142 1.423 -0.895 -0.227 RESID 72 (K): 4.405 -0.503 1.224 2.255 -0.007 0.358 RESID 73 (R): -0.719 -0.137 1.694 -0.050 1.962 -0.380 RESID 74 (A): 0.646 -0.391 -0.232 0.238 -1.167 1.162 RESID 75 (K): 0.908 -0.683 -0.167 2.875 -0.336 0.673 RESID 76 (K): -1.258 -0.171 0.596 0.724 -0.219 0.169 RESID 77 (L): 0.965 -0.352 0.078 0.815 -0.503 -0.411 RESID 78 (L): -2.747 0.110 1.732 0.359 0.372 0.176 RESID 79 (R): 2.744 0.171 1.536 0.950 0.144 0.603 RESID 80 (S): 4.854 0.167 2.272 1.172 -1.014 0.463 RESID 81 (W): 7.581 -0.219 1.613 0.420 0.534 0.675 RESID 82 (Q): -0.466 0.032 1.330 -0.140 -0.036 -0.096 RESID 83 (K): 0.016 -0.092 1.365 0.994 1.135 -0.490 RESID 84 (L): 0.209 -0.357 1.142 0.587 -1.569 -0.205 RESID 85 (I): 1.272 -0.452 0.201 1.926 -0.457 -0.494 DATA CS_STAT_INFO N RMS: 3.025 ppm Count: 76 Average Difference: -0.345 +/- 3.025 ppm DATA CS_STAT_INFO HA RMS: 0.296 ppm Count: 80 Average Difference: 0.109 +/- 0.278 ppm DATA CS_STAT_INFO C RMS: 1.183 ppm Count: 76 Average Difference: -0.485 +/- 1.086 ppm DATA CS_STAT_INFO CA RMS: 1.310 ppm Count: 79 Average Difference: -0.524 +/- 1.208 ppm DATA CS_STAT_INFO CB RMS: 1.158 ppm Count: 78 Average Difference: 0.027 +/- 1.165 ppm DATA CS_STAT_INFO HN RMS: 0.440 ppm Count: 76 Average Difference: -0.092 +/- 0.433 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 7 (A): N 123.700 123.700 122.618 1.082 RESID 7 (A): HA 4.420 4.420 4.439 -0.019 RESID 7 (A): C 176.700 176.700 175.454 1.246 RESID 7 (A): CA 51.600 51.600 51.618 -0.018 RESID 7 (A): CB 19.900 19.900 20.885 -0.985 RESID 7 (A): H 8.040 8.040 7.934 0.105 RESID 8 (S): N 117.100 117.100 116.502 0.598 RESID 8 (S): HA 4.750 4.750 4.386 0.364 RESID 8 (S): CA 56.000 56.000 56.047 -0.047 RESID 8 (S): CB 63.300 63.300 63.544 -0.244 RESID 8 (S): H 8.430 8.430 8.318 0.112 RESID 9 (P): HA 3.940 3.940 3.890 0.050 RESID 9 (P): C 177.400 177.400 177.987 -0.587 RESID 9 (P): CA 65.800 65.800 65.458 0.342 RESID 9 (P): CB 32.000 32.000 31.687 0.313 RESID 10 (Q): N 116.000 116.000 116.622 -0.622 RESID 10 (Q): HA 3.660 3.660 4.012 -0.352 RESID 10 (Q): C 177.500 177.500 178.216 -0.716 RESID 10 (Q): CA 60.300 60.300 59.582 0.718 RESID 10 (Q): CB 27.500 27.500 27.573 -0.073 RESID 10 (Q): H 8.350 8.350 8.248 0.102 RESID 11 (Q): N 119.200 119.200 119.153 0.047 RESID 11 (Q): HA 4.080 4.080 4.065 0.015 RESID 11 (Q): C 179.600 179.600 178.151 1.449 RESID 11 (Q): CA 58.900 58.900 58.749 0.151 RESID 11 (Q): CB 28.600 28.600 28.232 0.368 RESID 11 (Q): H 7.680 7.680 7.785 -0.105 RESID 12 (I): N 121.300 121.300 113.153 8.147 RESID 12 (I): HA 3.530 3.530 3.840 -0.310 RESID 12 (I): C 177.200 177.200 177.599 -0.399 RESID 12 (I): CA 65.300 65.300 63.882 1.418 RESID 12 (I): CB 37.400 37.400 37.145 0.256 RESID 12 (I): H 8.190 8.190 8.041 0.149 RESID 13 (R): N 120.200 120.200 121.979 -1.779 RESID 13 (R): HA 3.740 3.740 3.892 -0.152 RESID 13 (R): C 177.700 177.700 178.025 -0.325 RESID 13 (R): CA 60.300 60.300 60.049 0.251 RESID 13 (R): CB 28.200 28.200 30.003 -1.803 RESID 13 (R): H 8.320 8.320 7.971 0.349 RESID 14 (D): N 119.200 119.200 117.502 1.698 RESID 14 (D): HA 4.330 4.330 4.567 -0.237 RESID 14 (D): C 178.800 178.800 177.060 1.740 RESID 14 (D): CA 58.000 58.000 55.909 2.091 RESID 14 (D): CB 39.600 39.600 40.305 -0.705 RESID 14 (D): H 8.280 8.280 8.104 0.176 RESID 15 (R): N 120.400 120.400 118.619 1.781 RESID 15 (R): HA 3.970 3.970 4.409 -0.439 RESID 15 (R): C 179.300 179.300 177.852 1.448 RESID 15 (R): CA 59.200 59.200 57.355 1.845 RESID 15 (R): CB 30.000 30.000 31.645 -1.645 RESID 15 (R): H 7.980 7.980 7.529 0.451 RESID 16 (L): N 120.500 120.500 120.926 -0.426 RESID 16 (L): HA 3.970 3.970 4.215 -0.245 RESID 16 (L): C 178.500 178.500 178.164 0.336 RESID 16 (L): CA 58.100 58.100 58.268 -0.168 RESID 16 (L): CB 41.200 41.200 41.901 -0.701 RESID 16 (L): H 8.210 8.210 8.462 -0.252 RESID 17 (L): N 116.100 116.100 118.345 -2.245 RESID 17 (L): HA 4.000 4.000 4.109 -0.109 RESID 17 (L): C 179.400 179.400 178.284 1.116 RESID 17 (L): CA 57.600 57.600 57.246 0.354 RESID 17 (L): CB 41.700 41.700 41.487 0.213 RESID 17 (L): H 8.310 8.310 8.386 -0.076 RESID 18 (Q): N 114.300 114.300 115.224 -0.924 RESID 18 (Q): HA 4.240 4.240 4.244 -0.004 RESID 18 (Q): C 176.700 176.700 177.502 -0.802 RESID 18 (Q): CA 57.000 57.000 56.549 0.451 RESID 18 (Q): CB 28.800 28.800 28.734 0.066 RESID 18 (Q): H 7.460 7.460 8.019 -0.559 RESID 19 (A): N 120.800 120.800 121.393 -0.593 RESID 19 (A): HA 4.490 4.490 4.271 0.219 RESID 19 (A): C 176.000 176.000 177.250 -1.250 RESID 19 (A): CA 52.600 52.600 53.806 -1.206 RESID 19 (A): CB 22.100 22.100 19.334 2.766 RESID 19 (A): H 7.770 7.770 7.680 0.090 RESID 20 (I): N 113.500 113.500 112.042 1.458 RESID 20 (I): HA 5.200 5.200 4.565 0.635 RESID 20 (I): C 173.600 173.600 174.002 -0.402 RESID 20 (I): CA 59.200 59.200 59.033 0.167 RESID 20 (I): CB 41.800 41.800 39.914 1.886 RESID 20 (I): H 7.360 7.360 7.368 -0.008 RESID 21 (D): N 122.500 122.500 119.207 3.293 RESID 21 (D): HA 4.980 4.980 4.933 0.047 RESID 21 (D): CA 52.100 52.100 52.474 -0.374 RESID 21 (D): CB 41.200 41.200 41.039 0.161 RESID 21 (D): H 8.530 8.530 8.349 0.181 RESID 22 (P): HA 4.450 4.450 4.583 -0.133 RESID 22 (P): C 177.500 177.500 175.739 1.761 RESID 22 (P): CA 65.200 65.200 63.523 1.677 RESID 22 (P): CB 31.900 31.900 30.347 1.553 RESID 23 (Q): N 115.900 115.900 120.436 -4.536 RESID 23 (Q): HA 4.420 4.420 4.482 -0.062 RESID 23 (Q): C 174.800 174.800 175.046 -0.246 RESID 23 (Q): CA 55.400 55.400 56.116 -0.716 RESID 23 (Q): CB 28.700 28.700 30.773 -2.073 RESID 23 (Q): H 7.950 7.950 8.296 -0.346 RESID 24 (S): N 107.900 107.900 110.029 -2.129 RESID 24 (S): HA 3.730 3.730 4.590 -0.860 RESID 24 (S): C 173.200 173.200 173.966 -0.766 RESID 24 (S): CA 60.300 60.300 57.630 2.670 RESID 24 (S): CB 60.300 60.300 64.531 -4.231 RESID 24 (S): H 8.270 8.270 8.191 0.079 RESID 25 (N): N 117.000 117.000 121.926 -4.926 RESID 25 (N): HA 4.530 4.530 4.808 -0.278 RESID 25 (N): C 175.600 175.600 175.457 0.143 RESID 25 (N): CA 52.800 52.800 53.333 -0.533 RESID 25 (N): CB 38.500 38.500 39.198 -0.698 RESID 25 (N): H 8.500 8.500 7.831 0.669 RESID 26 (I): N 122.400 122.400 118.617 3.783 RESID 26 (I): HA 3.820 3.820 4.148 -0.328 RESID 26 (I): C 176.400 176.400 176.483 -0.083 RESID 26 (I): CA 63.600 63.600 61.503 2.097 RESID 26 (I): CB 38.600 38.600 39.333 -0.733 RESID 26 (I): H 8.890 8.890 8.478 0.412 RESID 27 (R): N 127.600 127.600 118.593 9.007 RESID 27 (R): HA 4.530 4.530 3.829 0.701 RESID 27 (R): C 176.000 176.000 176.817 -0.817 RESID 27 (R): CA 56.500 56.500 58.800 -2.300 RESID 27 (R): CB 31.400 31.400 28.867 2.533 RESID 27 (R): H 9.070 9.070 8.453 0.617 RESID 28 (N): N 117.300 117.300 119.386 -2.086 RESID 28 (N): HA 4.930 4.930 4.924 0.006 RESID 28 (N): C 174.300 174.300 175.376 -1.076 RESID 28 (N): CA 51.600 51.600 51.894 -0.294 RESID 28 (N): CB 39.000 39.000 38.209 0.791 RESID 28 (N): H 7.510 7.510 8.276 -0.766 RESID 29 (M): N 125.700 125.700 122.491 3.209 RESID 29 (M): HA 4.190 4.190 4.150 0.040 RESID 29 (M): C 177.300 177.300 176.912 0.388 RESID 29 (M): CA 57.600 57.600 59.170 -1.570 RESID 29 (M): CB 31.400 31.400 32.714 -1.314 RESID 29 (M): H 8.940 8.940 7.687 1.253 RESID 30 (V): N 118.600 118.600 118.214 0.386 RESID 30 (V): HA 3.520 3.520 3.696 -0.176 RESID 30 (V): C 178.800 178.800 176.988 1.812 RESID 30 (V): CA 66.900 66.900 65.043 1.857 RESID 30 (V): CB 31.500 31.500 31.602 -0.102 RESID 30 (V): H 7.910 7.910 7.786 0.124 RESID 31 (A): N 120.600 120.600 120.661 -0.061 RESID 31 (A): HA 4.130 4.130 4.204 -0.074 RESID 31 (A): C 180.300 180.300 179.246 1.054 RESID 31 (A): CA 54.300 54.300 54.884 -0.584 RESID 31 (A): CB 18.900 18.900 18.517 0.383 RESID 31 (A): H 7.270 7.270 8.049 -0.779 RESID 32 (V): N 117.900 117.900 118.059 -0.159 RESID 32 (V): HA 3.380 3.380 3.860 -0.480 RESID 32 (V): C 177.700 177.700 176.971 0.729 RESID 32 (V): CA 67.700 67.700 63.774 3.926 RESID 32 (V): CB 30.900 30.900 32.000 -1.100 RESID 32 (V): H 7.640 7.640 7.340 0.300 RESID 33 (L): N 119.900 119.900 120.645 -0.745 RESID 33 (L): HA 3.910 3.910 4.146 -0.236 RESID 33 (L): C 179.900 179.900 178.325 1.575 RESID 33 (L): CA 58.300 58.300 57.213 1.087 RESID 33 (L): CB 40.700 40.700 41.605 -0.905 RESID 33 (L): H 8.450 8.450 8.376 0.074 RESID 34 (E): N 121.200 121.200 120.552 0.648 RESID 34 (E): HA 4.060 4.060 4.070 -0.010 RESID 34 (E): C 179.800 179.800 178.804 0.996 RESID 34 (E): CA 59.800 59.800 59.375 0.425 RESID 34 (E): CB 29.300 29.300 28.994 0.306 RESID 34 (E): H 8.080 8.080 7.882 0.198 RESID 35 (V): N 122.400 122.400 118.771 3.629 RESID 35 (V): HA 3.600 3.600 3.756 -0.156 RESID 35 (V): C 177.900 177.900 176.836 1.064 RESID 35 (V): CA 67.100 67.100 65.779 1.321 RESID 35 (V): CB 30.900 30.900 31.797 -0.897 RESID 35 (V): H 8.060 8.060 7.387 0.673 RESID 36 (I): N 119.800 119.800 119.734 0.066 RESID 36 (I): HA 3.560 3.560 3.800 -0.240 RESID 36 (I): C 177.500 177.500 177.945 -0.445 RESID 36 (I): CA 64.200 64.200 63.716 0.484 RESID 36 (I): CB 36.300 36.300 36.786 -0.486 RESID 36 (I): H 8.420 8.420 7.469 0.951 RESID 37 (S): N 114.700 114.700 113.651 1.049 RESID 37 (S): HA 4.290 4.290 4.189 0.101 RESID 37 (S): C 177.300 177.300 175.201 2.099 RESID 37 (S): CA 61.900 61.900 60.078 1.822 RESID 37 (S): CB 63.100 63.100 62.427 0.673 RESID 37 (S): H 8.430 8.430 8.518 -0.088 RESID 38 (S): N 117.200 117.200 116.927 0.273 RESID 38 (S): HA 4.290 4.290 4.565 -0.275 RESID 38 (S): C 176.700 176.700 176.229 0.471 RESID 38 (S): CA 62.500 62.500 60.941 1.559 RESID 38 (S): CB 63.100 63.100 64.271 -1.171 RESID 38 (S): H 8.200 8.200 7.656 0.544 RESID 39 (L): N 121.600 121.600 122.838 -1.238 RESID 39 (L): HA 4.370 4.370 4.300 0.070 RESID 39 (L): C 178.700 178.700 178.695 0.005 RESID 39 (L): CA 57.100 57.100 57.381 -0.281 RESID 39 (L): CB 42.800 42.800 41.734 1.066 RESID 39 (L): H 8.150 8.150 8.658 -0.508 RESID 40 (E): N 118.600 118.600 117.941 0.659 RESID 40 (E): HA 3.900 3.900 4.248 -0.348 RESID 40 (E): C 178.100 178.100 176.656 1.444 RESID 40 (E): CA 58.700 58.700 58.179 0.521 RESID 40 (E): CB 30.300 30.300 29.244 1.056 RESID 40 (E): H 8.190 8.190 8.263 -0.073 RESID 41 (K): N 116.300 116.300 116.452 -0.152 RESID 41 (K): HA 4.230 4.230 4.457 -0.227 RESID 41 (K): C 175.800 175.800 175.695 0.105 RESID 41 (K): CA 56.600 56.600 55.744 0.856 RESID 41 (K): CB 33.600 33.600 33.044 0.555 RESID 41 (K): H 7.440 7.440 7.617 -0.177 RESID 42 (Y): N 121.400 121.400 123.088 -1.688 RESID 42 (Y): HA 4.860 4.860 4.808 0.052 RESID 42 (Y): CA 55.400 55.400 55.989 -0.589 RESID 42 (Y): CB 39.600 39.600 41.465 -1.865 RESID 42 (Y): H 7.730 7.730 7.743 -0.013 RESID 43 (P): HA 4.760 4.760 4.610 0.150 RESID 43 (P): C 175.800 175.800 175.525 0.275 RESID 43 (P): CA 62.500 62.500 62.611 -0.111 RESID 43 (P): CB 30.300 30.300 30.833 -0.533 RESID 44 (I): N 124.000 124.000 124.733 -0.733 RESID 44 (I): HA 4.470 4.470 4.077 0.393 RESID 44 (I): C 174.300 174.300 176.127 -1.827 RESID 44 (I): CA 60.300 60.300 61.422 -1.122 RESID 44 (I): CB 40.700 40.700 37.789 2.911 RESID 44 (I): H 8.200 8.200 7.898 0.302 RESID 45 (T): N 112.200 112.200 116.345 -4.145 RESID 45 (T): HA 4.530 4.530 4.712 -0.182 RESID 45 (T): C 175.100 175.100 174.480 0.620 RESID 45 (T): CA 59.800 59.800 59.816 -0.016 RESID 45 (T): CB 72.300 72.300 71.413 0.887 RESID 45 (T): H 7.330 7.330 7.715 -0.385 RESID 46 (K): N 121.500 121.500 124.156 -2.656 RESID 46 (K): HA 3.740 3.740 3.841 -0.101 RESID 46 (K): C 178.200 178.200 178.711 -0.511 RESID 46 (K): CA 60.000 60.000 59.430 0.570 RESID 46 (K): CB 32.500 32.500 32.121 0.379 RESID 46 (K): H 9.090 9.090 8.678 0.412 RESID 47 (E): N 118.400 118.400 118.875 -0.475 RESID 47 (E): HA 4.020 4.020 4.036 -0.016 RESID 47 (E): C 179.000 179.000 177.712 1.288 RESID 47 (E): CA 60.800 60.800 58.914 1.886 RESID 47 (E): CB 28.700 28.700 29.329 -0.629 RESID 47 (E): H 9.010 9.010 8.686 0.324 RESID 48 (A): N 122.300 122.300 120.835 1.465 RESID 48 (A): HA 4.270 4.270 4.341 -0.071 RESID 48 (A): C 181.900 181.900 179.327 2.573 RESID 48 (A): CA 54.900 54.900 53.452 1.448 RESID 48 (A): CB 18.800 18.800 19.800 -1.000 RESID 48 (A): H 7.860 7.860 7.690 0.170 RESID 49 (L): N 122.200 122.200 122.086 0.114 RESID 49 (L): HA 3.580 3.580 4.099 -0.519 RESID 49 (L): C 179.800 179.800 177.893 1.907 RESID 49 (L): CA 58.700 58.700 57.742 0.958 RESID 49 (L): CB 41.300 41.300 41.668 -0.368 RESID 49 (L): H 8.260 8.260 8.336 -0.076 RESID 50 (E): N 120.400 120.400 116.389 4.011 RESID 50 (E): HA 4.040 4.040 4.098 -0.058 RESID 50 (E): C 178.900 178.900 177.560 1.340 RESID 50 (E): CA 59.200 59.200 58.228 0.972 RESID 50 (E): CB 29.200 29.200 29.334 -0.134 RESID 50 (E): H 8.120 8.120 8.171 -0.051 RESID 51 (E): N 118.500 118.500 118.794 -0.294 RESID 51 (E): HA 4.050 4.050 4.168 -0.118 RESID 51 (E): C 178.800 178.800 178.133 0.667 RESID 51 (E): CA 59.200 59.200 58.653 0.547 RESID 51 (E): CB 30.300 30.300 29.952 0.348 RESID 51 (E): H 8.200 8.200 8.137 0.063 RESID 52 (T): N 104.700 104.700 110.167 -5.467 RESID 52 (T): HA 4.090 4.090 4.310 -0.220 RESID 52 (T): C 175.400 175.400 175.566 -0.166 RESID 52 (T): CA 63.100 63.100 62.533 0.567 RESID 52 (T): CB 71.800 71.800 69.359 2.441 RESID 52 (T): H 7.840 7.840 8.059 -0.219 RESID 53 (R): N 114.400 114.400 119.642 -5.242 RESID 53 (R): HA 4.110 4.110 3.890 0.220 RESID 53 (R): C 177.200 177.200 175.862 1.338 RESID 53 (R): CA 57.300 57.300 56.690 0.610 RESID 53 (R): CB 27.500 27.500 27.529 -0.029 RESID 53 (R): H 7.680 7.680 7.799 -0.119 RESID 54 (L): N 117.200 117.200 119.938 -2.738 RESID 54 (L): HA 3.810 3.810 4.130 -0.320 RESID 54 (L): C 178.200 178.200 177.956 0.244 RESID 54 (L): CA 58.700 58.700 58.019 0.681 RESID 54 (L): CB 43.400 43.400 41.784 1.616 RESID 54 (L): H 7.460 7.460 7.612 -0.152 RESID 55 (G): N 105.900 105.900 105.935 -0.035 RESID 55 (G): C 175.500 175.500 176.066 -0.566 RESID 55 (G): CA 47.200 47.200 47.051 0.149 RESID 55 (G): H 8.650 8.650 8.623 0.027 RESID 56 (K): N 123.300 123.300 121.705 1.595 RESID 56 (K): HA 4.110 4.110 4.057 0.053 RESID 56 (K): C 178.300 178.300 178.741 -0.441 RESID 56 (K): CA 59.200 59.200 58.650 0.550 RESID 56 (K): CB 32.500 32.500 31.913 0.587 RESID 56 (K): H 7.210 7.210 8.222 -1.012 RESID 57 (L): N 117.700 117.700 119.058 -1.358 RESID 57 (L): HA 4.180 4.180 4.110 0.070 RESID 57 (L): C 179.600 179.600 179.007 0.593 RESID 57 (L): CA 57.700 57.700 57.916 -0.216 RESID 57 (L): CB 43.400 43.400 42.012 1.388 RESID 57 (L): H 7.900 7.900 7.598 0.302 RESID 58 (I): N 116.600 116.600 117.950 -1.350 RESID 58 (I): HA 3.680 3.680 3.880 -0.200 RESID 58 (I): C 177.900 177.900 178.200 -0.300 RESID 58 (I): CA 63.100 63.100 62.504 0.596 RESID 58 (I): CB 35.800 35.800 36.631 -0.831 RESID 58 (I): H 8.640 8.640 7.713 0.927 RESID 59 (N): N 119.600 119.600 119.703 -0.103 RESID 59 (N): HA 4.370 4.370 4.489 -0.119 RESID 59 (N): C 176.700 176.700 176.923 -0.223 RESID 59 (N): CA 57.000 57.000 56.482 0.518 RESID 59 (N): CB 38.500 38.500 38.547 -0.047 RESID 59 (N): H 8.120 8.120 8.614 -0.494 RESID 60 (D): N 119.600 119.600 120.763 -1.163 RESID 60 (D): HA 4.380 4.380 4.495 -0.115 RESID 60 (D): C 179.400 179.400 178.511 0.889 RESID 60 (D): CA 57.600 57.600 56.933 0.667 RESID 60 (D): CB 39.600 39.600 40.904 -1.304 RESID 60 (D): H 8.490 8.490 7.590 0.900 RESID 61 (V): N 118.700 118.700 120.593 -1.893 RESID 61 (V): HA 3.750 3.750 3.888 -0.138 RESID 61 (V): C 179.000 179.000 177.045 1.955 RESID 61 (V): CA 65.800 65.800 65.557 0.243 RESID 61 (V): CB 32.500 32.500 31.841 0.659 RESID 61 (V): H 7.930 7.930 8.257 -0.327 RESID 62 (R): N 120.900 120.900 116.722 4.178 RESID 62 (R): HA 3.650 3.650 4.062 -0.412 RESID 62 (R): C 177.100 177.100 176.875 0.225 RESID 62 (R): CA 59.200 59.200 58.542 0.658 RESID 62 (R): CB 29.800 29.800 29.978 -0.178 RESID 62 (R): H 8.620 8.620 7.666 0.954 RESID 63 (K): N 115.700 115.700 117.086 -1.386 RESID 63 (K): HA 3.930 3.930 4.249 -0.319 RESID 63 (K): C 177.600 177.600 177.589 0.011 RESID 63 (K): CA 59.200 59.200 57.693 1.507 RESID 63 (K): CB 33.000 33.000 32.083 0.917 RESID 63 (K): H 7.940 7.940 7.563 0.377 RESID 64 (K): N 115.300 115.300 118.976 -3.676 RESID 64 (K): HA 4.430 4.430 4.337 0.093 RESID 64 (K): C 176.900 176.900 176.824 0.076 RESID 64 (K): CA 55.400 55.400 57.288 -1.888 RESID 64 (K): CB 34.100 34.100 34.287 -0.187 RESID 64 (K): H 7.130 7.130 7.722 -0.592 RESID 65 (T): N 113.500 113.500 112.848 0.652 RESID 65 (T): HA 4.520 4.520 4.569 -0.049 RESID 65 (T): C 173.200 173.200 172.900 0.300 RESID 65 (T): CA 62.000 62.000 60.969 1.031 RESID 65 (T): CB 69.600 69.600 70.205 -0.605 RESID 65 (T): H 7.250 7.250 7.860 -0.610 RESID 66 (K): N 125.700 125.700 122.235 3.465 RESID 66 (K): HA 4.510 4.510 4.530 -0.020 RESID 66 (K): C 175.900 175.900 175.312 0.588 RESID 66 (K): CA 55.400 55.400 55.345 0.055 RESID 66 (K): CB 32.000 32.000 32.485 -0.485 RESID 66 (K): H 8.500 8.500 8.464 0.036 RESID 67 (N): N 122.100 122.100 123.951 -1.851 RESID 67 (N): HA 4.690 4.690 4.766 -0.076 RESID 67 (N): C 174.400 174.400 176.374 -1.974 RESID 67 (N): CA 53.200 53.200 52.717 0.483 RESID 67 (N): CB 39.000 39.000 39.222 -0.222 RESID 67 (N): H 8.570 8.570 8.464 0.106 RESID 68 (E): N 128.400 128.400 125.068 3.332 RESID 68 (E): HA 3.990 3.990 3.866 0.124 RESID 68 (E): C 178.500 178.500 177.303 1.197 RESID 68 (E): CA 59.300 59.300 59.484 -0.184 RESID 68 (E): CB 29.800 29.800 29.279 0.521 RESID 68 (E): H 8.850 8.850 8.991 -0.141 RESID 69 (E): N 120.300 120.300 118.496 1.804 RESID 69 (E): HA 4.030 4.030 4.308 -0.278 RESID 69 (E): C 179.000 179.000 177.662 1.338 RESID 69 (E): CA 59.200 59.200 57.540 1.660 RESID 69 (E): CB 29.200 29.200 29.649 -0.449 RESID 69 (E): H 8.190 8.190 8.573 -0.383 RESID 70 (L): N 121.300 121.300 121.712 -0.412 RESID 70 (L): HA 3.870 3.870 4.137 -0.267 RESID 70 (L): C 178.500 178.500 178.505 -0.005 RESID 70 (L): CA 58.200 58.200 57.139 1.062 RESID 70 (L): CB 40.700 40.700 41.794 -1.094 RESID 70 (L): H 8.120 8.120 7.844 0.276 RESID 71 (A): N 121.000 121.000 120.880 0.120 RESID 71 (A): HA 3.740 3.740 3.876 -0.136 RESID 71 (A): C 180.100 180.100 178.691 1.409 RESID 71 (A): CA 56.500 56.500 55.668 0.832 RESID 71 (A): CB 17.700 17.700 18.415 -0.715 RESID 71 (A): H 8.330 8.330 8.789 -0.459 RESID 72 (K): N 118.200 118.200 116.077 2.123 RESID 72 (K): HA 3.960 3.960 4.331 -0.371 RESID 72 (K): C 179.800 179.800 178.581 1.219 RESID 72 (K): CA 59.800 59.800 58.041 1.759 RESID 72 (K): CB 32.500 32.500 32.103 0.397 RESID 72 (K): H 8.150 8.150 7.583 0.567 RESID 73 (R): N 120.600 120.600 121.254 -0.654 RESID 73 (R): HA 3.990 3.990 4.095 -0.105 RESID 73 (R): C 180.100 180.100 178.079 2.021 RESID 73 (R): CA 59.300 59.300 59.034 0.266 RESID 73 (R): CB 32.000 32.000 30.318 1.682 RESID 73 (R): H 8.140 8.140 8.588 -0.448 RESID 74 (A): N 121.700 121.700 121.778 -0.078 RESID 74 (A): HA 3.780 3.780 4.064 -0.284 RESID 74 (A): C 178.100 178.100 179.313 -1.213 RESID 74 (A): CA 54.900 54.900 55.423 -0.523 RESID 74 (A): CB 17.200 17.200 18.272 -1.072 RESID 74 (A): H 8.970 8.970 8.243 0.727 RESID 75 (K): N 117.900 117.900 117.976 -0.076 RESID 75 (K): HA 3.740 3.740 4.155 -0.415 RESID 75 (K): C 178.300 178.300 178.672 -0.372 RESID 75 (K): CA 60.300 60.300 58.310 1.990 RESID 75 (K): CB 32.500 32.500 32.264 0.236 RESID 75 (K): H 8.200 8.200 7.687 0.513 RESID 76 (K): N 118.800 118.800 120.298 -1.498 RESID 76 (K): HA 3.890 3.890 3.979 -0.089 RESID 76 (K): C 179.200 179.200 178.319 0.881 RESID 76 (K): CA 59.800 59.800 59.385 0.416 RESID 76 (K): CB 32.400 32.400 32.564 -0.164 RESID 76 (K): H 7.630 7.630 7.579 0.051 RESID 77 (L): N 121.400 121.400 119.486 1.914 RESID 77 (L): HA 3.630 3.630 3.968 -0.338 RESID 77 (L): C 178.200 178.200 178.921 -0.721 RESID 77 (L): CA 57.600 57.600 56.590 1.010 RESID 77 (L): CB 41.800 41.800 42.103 -0.303 RESID 77 (L): H 7.430 7.430 8.066 -0.636 RESID 78 (L): N 117.600 117.600 120.713 -3.113 RESID 78 (L): HA 3.760 3.760 3.818 -0.058 RESID 78 (L): C 180.300 180.300 178.482 1.818 RESID 78 (L): CA 58.100 58.100 58.276 -0.176 RESID 78 (L): CB 41.200 41.200 40.860 0.340 RESID 78 (L): H 7.960 7.960 8.328 -0.368 RESID 79 (R): N 119.800 119.800 116.911 2.889 RESID 79 (R): HA 4.110 4.110 3.918 0.192 RESID 79 (R): C 179.500 179.500 178.000 1.500 RESID 79 (R): CA 59.200 59.200 58.189 1.011 RESID 79 (R): CB 29.700 29.700 29.599 0.101 RESID 79 (R): H 8.110 8.110 7.615 0.495 RESID 80 (S): N 117.800 117.800 115.117 2.683 RESID 80 (S): HA 4.310 4.310 4.074 0.236 RESID 80 (S): C 177.000 177.000 175.064 1.936 RESID 80 (S): CA 61.500 61.500 60.551 0.949 RESID 80 (S): CB 62.500 62.500 62.877 -0.377 RESID 80 (S): H 7.870 7.870 7.203 0.667 RESID 81 (W): N 123.300 123.300 117.109 6.191 RESID 81 (W): HA 4.810 4.810 5.022 -0.212 RESID 81 (W): C 178.200 178.200 177.274 0.926 RESID 81 (W): CA 56.500 56.500 55.766 0.734 RESID 81 (W): CB 29.200 29.200 28.491 0.710 RESID 81 (W): H 8.010 8.010 7.105 0.905 RESID 82 (Q): N 120.400 120.400 122.244 -1.844 RESID 82 (Q): HA 4.080 4.080 4.119 -0.039 RESID 82 (Q): C 177.600 177.600 176.360 1.240 RESID 82 (Q): CA 59.200 59.200 58.446 0.754 RESID 82 (Q): CB 28.200 28.200 28.480 -0.280 RESID 82 (Q): H 8.080 8.080 7.889 0.191 RESID 83 (K): N 115.600 115.600 117.490 -1.890 RESID 83 (K): HA 4.220 4.220 4.132 0.088 RESID 83 (K): C 177.400 177.400 177.234 0.166 RESID 83 (K): CA 57.600 57.600 58.474 -0.874 RESID 83 (K): CB 32.500 32.500 32.047 0.453 RESID 83 (K): H 7.770 7.770 8.404 -0.634 RESID 84 (L): N 117.900 117.900 115.999 1.901 RESID 84 (L): HA 4.280 4.280 4.561 -0.281 RESID 84 (L): C 177.500 177.500 176.468 1.032 RESID 84 (L): CA 56.000 56.000 55.127 0.873 RESID 84 (L): CB 42.900 42.900 43.768 -0.868 RESID 84 (L): H 7.670 7.670 7.874 -0.204 RESID 85 (I): N 115.400 115.400 111.884 3.516 RESID 85 (I): HA 4.130 4.130 4.488 -0.358 RESID 85 (I): C 175.100 175.100 174.708 0.392 RESID 85 (I): CA 61.400 61.400 58.391 3.009 RESID 85 (I): CB 39.600 39.600 40.851 -1.251 RESID 85 (I): H 7.490 7.490 7.535 -0.045 N HA C CA CB H RESID 8 (S): 0.598 0.364 ----- -0.047 -0.244 0.112 RESID 9 (P): ----- 0.050 -0.587 0.342 0.313 ----- RESID 10 (Q): -0.622 -0.352 -0.716 0.718 -0.073 0.102 RESID 11 (Q): 0.047 0.015 1.449 0.151 0.368 -0.105 RESID 12 (I): 8.147 -0.310 -0.399 1.418 0.256 0.149 RESID 13 (R): -1.779 -0.152 -0.325 0.251 -1.803 0.349 RESID 14 (D): 1.698 -0.237 1.740 2.091 -0.705 0.176 RESID 15 (R): 1.781 -0.439 1.448 1.845 -1.645 0.451 RESID 16 (L): -0.426 -0.245 0.336 -0.168 -0.701 -0.252 RESID 17 (L): -2.245 -0.109 1.116 0.354 0.213 -0.076 RESID 18 (Q): -0.924 -0.004 -0.802 0.451 0.066 -0.559 RESID 19 (A): -0.593 0.219 -1.250 -1.206 2.766 0.090 RESID 20 (I): 1.458 0.635 -0.402 0.167 1.886 -0.008 RESID 21 (D): 3.293 0.047 ----- -0.374 0.161 0.181 RESID 22 (P): ----- -0.133 1.761 1.677 1.553 ----- RESID 23 (Q): -4.536 -0.062 -0.246 -0.716 -2.073 -0.346 RESID 24 (S): -2.129 -0.860 -0.766 2.670 -4.231 0.079 RESID 25 (N): -4.926 -0.278 0.143 -0.533 -0.698 0.669 RESID 26 (I): 3.783 -0.328 -0.083 2.097 -0.733 0.412 RESID 27 (R): 9.007 0.701 -0.817 -2.300 2.533 0.617 RESID 28 (N): -2.086 0.006 -1.076 -0.294 0.791 -0.766 RESID 29 (M): 3.209 0.040 0.388 -1.570 -1.314 1.253 RESID 30 (V): 0.386 -0.176 1.812 1.857 -0.102 0.124 RESID 31 (A): -0.061 -0.074 1.054 -0.584 0.383 -0.779 RESID 32 (V): -0.159 -0.480 0.729 3.926 -1.100 0.300 RESID 33 (L): -0.745 -0.236 1.575 1.087 -0.905 0.074 RESID 34 (E): 0.648 -0.010 0.996 0.425 0.306 0.198 RESID 35 (V): 3.629 -0.156 1.064 1.321 -0.897 0.673 RESID 36 (I): 0.066 -0.240 -0.445 0.484 -0.486 0.951 RESID 37 (S): 1.049 0.101 2.099 1.822 0.673 -0.088 RESID 38 (S): 0.273 -0.275 0.471 1.559 -1.171 0.544 RESID 39 (L): -1.238 0.070 0.005 -0.281 1.066 -0.508 RESID 40 (E): 0.659 -0.348 1.444 0.521 1.056 -0.073 RESID 41 (K): -0.152 -0.227 0.105 0.856 0.555 -0.177 RESID 42 (Y): -1.688 0.052 ----- -0.589 -1.865 -0.013 RESID 43 (P): ----- 0.150 0.275 -0.111 -0.533 ----- RESID 44 (I): -0.733 0.393 -1.827 -1.122 2.911 0.302 RESID 45 (T): -4.145 -0.182 0.620 -0.016 0.887 -0.385 RESID 46 (K): -2.656 -0.101 -0.511 0.570 0.379 0.412 RESID 47 (E): -0.475 -0.016 1.288 1.886 -0.629 0.324 RESID 48 (A): 1.465 -0.071 2.573 1.448 -1.000 0.170 RESID 49 (L): 0.114 -0.519 1.907 0.958 -0.368 -0.076 RESID 50 (E): 4.011 -0.058 1.340 0.972 -0.134 -0.051 RESID 51 (E): -0.294 -0.118 0.667 0.547 0.348 0.063 RESID 52 (T): -5.467 -0.220 -0.166 0.567 2.441 -0.219 RESID 53 (R): -5.242 0.220 1.338 0.610 -0.029 -0.119 RESID 54 (L): -2.738 -0.320 0.244 0.681 1.616 -0.152 RESID 55 (G): -0.035 ----- -0.566 0.149 ----- 0.027 RESID 56 (K): 1.595 0.053 -0.441 0.550 0.587 -1.012 RESID 57 (L): -1.358 0.070 0.593 -0.216 1.388 0.302 RESID 58 (I): -1.350 -0.200 -0.300 0.596 -0.831 0.927 RESID 59 (N): -0.103 -0.119 -0.223 0.518 -0.047 -0.494 RESID 60 (D): -1.163 -0.115 0.889 0.667 -1.304 0.900 RESID 61 (V): -1.893 -0.138 1.955 0.243 0.659 -0.327 RESID 62 (R): 4.178 -0.412 0.225 0.658 -0.178 0.954 RESID 63 (K): -1.386 -0.319 0.011 1.507 0.917 0.377 RESID 64 (K): -3.676 0.093 0.076 -1.888 -0.187 -0.592 RESID 65 (T): 0.652 -0.049 0.300 1.031 -0.605 -0.610 RESID 66 (K): 3.465 -0.020 0.588 0.055 -0.485 0.036 RESID 67 (N): -1.851 -0.076 -1.974 0.483 -0.222 0.106 RESID 68 (E): 3.332 0.124 1.197 -0.184 0.521 -0.141 RESID 69 (E): 1.804 -0.278 1.338 1.660 -0.449 -0.383 RESID 70 (L): -0.412 -0.267 -0.005 1.062 -1.094 0.276 RESID 71 (A): 0.120 -0.136 1.409 0.832 -0.715 -0.459 RESID 72 (K): 2.123 -0.371 1.219 1.759 0.397 0.567 RESID 73 (R): -0.654 -0.105 2.021 0.266 1.682 -0.448 RESID 74 (A): -0.078 -0.284 -1.213 -0.523 -1.072 0.727 RESID 75 (K): -0.076 -0.415 -0.372 1.990 0.236 0.513 RESID 76 (K): -1.498 -0.089 0.881 0.416 -0.164 0.051 RESID 77 (L): 1.914 -0.338 -0.721 1.010 -0.303 -0.636 RESID 78 (L): -3.113 -0.058 1.818 -0.176 0.340 -0.368 RESID 79 (R): 2.889 0.192 1.500 1.011 0.101 0.495 RESID 80 (S): 2.683 0.236 1.936 0.949 -0.377 0.667 RESID 81 (W): 6.191 -0.212 0.926 0.734 0.710 0.905 RESID 82 (Q): -1.844 -0.039 1.240 0.754 -0.280 0.191 RESID 83 (K): -1.890 0.088 0.166 -0.874 0.453 -0.634 RESID 84 (L): 1.901 -0.281 1.032 0.873 -0.868 -0.204 RESID 85 (I): 3.516 -0.358 0.392 3.009 -1.251 -0.045 DATA CS_STAT_INFO N RMS: 2.707 ppm Count: 76 Average Difference: -0.189 +/- 2.718 ppm DATA CS_STAT_INFO HA RMS: 0.263 ppm Count: 80 Average Difference: 0.096 +/- 0.246 ppm DATA CS_STAT_INFO C RMS: 1.104 ppm Count: 76 Average Difference: -0.483 +/- 0.999 ppm DATA CS_STAT_INFO CA RMS: 1.189 ppm Count: 79 Average Difference: -0.574 +/- 1.048 ppm DATA CS_STAT_INFO CB RMS: 1.141 ppm Count: 78 Average Difference: 0.043 +/- 1.148 ppm DATA CS_STAT_INFO HN RMS: 0.469 ppm Count: 76 Average Difference: -0.076 +/- 0.466 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 7 (A): N 123.700 123.700 122.768 0.932 RESID 7 (A): HA 4.420 4.420 4.513 -0.093 RESID 7 (A): C 176.700 176.700 175.310 1.390 RESID 7 (A): CA 51.600 51.600 51.828 -0.228 RESID 7 (A): CB 19.900 19.900 20.779 -0.879 RESID 7 (A): H 8.040 8.040 7.887 0.153 RESID 8 (S): N 117.100 117.100 117.069 0.031 RESID 8 (S): HA 4.750 4.750 4.368 0.382 RESID 8 (S): CA 56.000 56.000 56.181 -0.181 RESID 8 (S): CB 63.300 63.300 63.530 -0.230 RESID 8 (S): H 8.430 8.430 8.329 0.101 RESID 9 (P): HA 3.940 3.940 3.854 0.086 RESID 9 (P): C 177.400 177.400 178.108 -0.708 RESID 9 (P): CA 65.800 65.800 65.504 0.296 RESID 9 (P): CB 32.000 32.000 31.647 0.353 RESID 10 (Q): N 116.000 116.000 116.320 -0.320 RESID 10 (Q): HA 3.660 3.660 3.977 -0.317 RESID 10 (Q): C 177.500 177.500 178.194 -0.694 RESID 10 (Q): CA 60.300 60.300 59.473 0.827 RESID 10 (Q): CB 27.500 27.500 27.763 -0.263 RESID 10 (Q): H 8.350 8.350 8.342 0.008 RESID 11 (Q): N 119.200 119.200 119.043 0.157 RESID 11 (Q): HA 4.080 4.080 4.132 -0.052 RESID 11 (Q): C 179.600 179.600 178.335 1.265 RESID 11 (Q): CA 58.900 58.900 58.355 0.545 RESID 11 (Q): CB 28.600 28.600 28.737 -0.137 RESID 11 (Q): H 7.680 7.680 7.716 -0.036 RESID 12 (I): N 121.300 121.300 114.949 6.351 RESID 12 (I): HA 3.530 3.530 3.868 -0.338 RESID 12 (I): C 177.200 177.200 177.325 -0.125 RESID 12 (I): CA 65.300 65.300 63.648 1.651 RESID 12 (I): CB 37.400 37.400 37.150 0.250 RESID 12 (I): H 8.190 8.190 8.283 -0.093 RESID 13 (R): N 120.200 120.200 122.108 -1.908 RESID 13 (R): HA 3.740 3.740 3.914 -0.174 RESID 13 (R): C 177.700 177.700 177.892 -0.192 RESID 13 (R): CA 60.300 60.300 59.964 0.336 RESID 13 (R): CB 28.200 28.200 30.069 -1.869 RESID 13 (R): H 8.320 8.320 8.049 0.271 RESID 14 (D): N 119.200 119.200 117.595 1.605 RESID 14 (D): HA 4.330 4.330 4.530 -0.200 RESID 14 (D): C 178.800 178.800 176.784 2.016 RESID 14 (D): CA 58.000 58.000 55.936 2.064 RESID 14 (D): CB 39.600 39.600 40.231 -0.631 RESID 14 (D): H 8.280 8.280 8.048 0.232 RESID 15 (R): N 120.400 120.400 118.254 2.146 RESID 15 (R): HA 3.970 3.970 4.435 -0.465 RESID 15 (R): C 179.300 179.300 177.714 1.586 RESID 15 (R): CA 59.200 59.200 56.943 2.257 RESID 15 (R): CB 30.000 30.000 31.938 -1.938 RESID 15 (R): H 7.980 7.980 7.422 0.558 RESID 16 (L): N 120.500 120.500 121.226 -0.726 RESID 16 (L): HA 3.970 3.970 4.217 -0.247 RESID 16 (L): C 178.500 178.500 177.870 0.630 RESID 16 (L): CA 58.100 58.100 58.135 -0.035 RESID 16 (L): CB 41.200 41.200 42.395 -1.194 RESID 16 (L): H 8.210 8.210 8.446 -0.236 RESID 17 (L): N 116.100 116.100 119.614 -3.514 RESID 17 (L): HA 4.000 4.000 4.076 -0.076 RESID 17 (L): C 179.400 179.400 178.709 0.691 RESID 17 (L): CA 57.600 57.600 57.642 -0.042 RESID 17 (L): CB 41.700 41.700 41.254 0.446 RESID 17 (L): H 8.310 8.310 8.376 -0.066 RESID 18 (Q): N 114.300 114.300 115.588 -1.288 RESID 18 (Q): HA 4.240 4.240 4.079 0.161 RESID 18 (Q): C 176.700 176.700 178.372 -1.672 RESID 18 (Q): CA 57.000 57.000 57.519 -0.519 RESID 18 (Q): CB 28.800 28.800 28.147 0.653 RESID 18 (Q): H 7.460 7.460 7.973 -0.513 RESID 19 (A): N 120.800 120.800 121.706 -0.906 RESID 19 (A): HA 4.490 4.490 4.246 0.244 RESID 19 (A): C 176.000 176.000 177.283 -1.283 RESID 19 (A): CA 52.600 52.600 54.034 -1.434 RESID 19 (A): CB 22.100 22.100 19.031 3.069 RESID 19 (A): H 7.770 7.770 7.781 -0.011 RESID 20 (I): N 113.500 113.500 111.801 1.699 RESID 20 (I): HA 5.200 5.200 4.634 0.566 RESID 20 (I): C 173.600 173.600 174.238 -0.638 RESID 20 (I): CA 59.200 59.200 58.668 0.532 RESID 20 (I): CB 41.800 41.800 39.687 2.113 RESID 20 (I): H 7.360 7.360 7.450 -0.090 RESID 21 (D): N 122.500 122.500 118.664 3.836 RESID 21 (D): HA 4.980 4.980 5.149 -0.169 RESID 21 (D): CA 52.100 52.100 51.790 0.310 RESID 21 (D): CB 41.200 41.200 42.002 -0.802 RESID 21 (D): H 8.530 8.530 8.430 0.100 RESID 22 (P): HA 4.450 4.450 4.417 0.033 RESID 22 (P): C 177.500 177.500 177.727 -0.227 RESID 22 (P): CA 65.200 65.200 64.531 0.669 RESID 22 (P): CB 31.900 31.900 32.337 -0.437 RESID 23 (Q): N 115.900 115.900 118.626 -2.726 RESID 23 (Q): HA 4.420 4.420 4.119 0.301 RESID 23 (Q): C 174.800 174.800 176.323 -1.523 RESID 23 (Q): CA 55.400 55.400 58.712 -3.312 RESID 23 (Q): CB 28.700 28.700 29.517 -0.817 RESID 23 (Q): H 7.950 7.950 8.251 -0.301 RESID 24 (S): N 107.900 107.900 106.310 1.590 RESID 24 (S): HA 3.730 3.730 4.522 -0.792 RESID 24 (S): C 173.200 173.200 174.049 -0.849 RESID 24 (S): CA 60.300 60.300 57.539 2.761 RESID 24 (S): CB 60.300 60.300 64.041 -3.741 RESID 24 (S): H 8.270 8.270 7.780 0.490 RESID 25 (N): N 117.000 117.000 121.763 -4.763 RESID 25 (N): HA 4.530 4.530 4.735 -0.205 RESID 25 (N): C 175.600 175.600 174.614 0.986 RESID 25 (N): CA 52.800 52.800 54.247 -1.447 RESID 25 (N): CB 38.500 38.500 39.472 -0.972 RESID 25 (N): H 8.500 8.500 7.920 0.580 RESID 26 (I): N 122.400 122.400 117.801 4.599 RESID 26 (I): HA 3.820 3.820 4.167 -0.347 RESID 26 (I): C 176.400 176.400 176.828 -0.428 RESID 26 (I): CA 63.600 63.600 61.004 2.596 RESID 26 (I): CB 38.600 38.600 38.912 -0.312 RESID 26 (I): H 8.890 8.890 8.562 0.328 RESID 27 (R): N 127.600 127.600 118.494 9.106 RESID 27 (R): HA 4.530 4.530 3.858 0.672 RESID 27 (R): C 176.000 176.000 176.717 -0.717 RESID 27 (R): CA 56.500 56.500 59.037 -2.537 RESID 27 (R): CB 31.400 31.400 28.841 2.559 RESID 27 (R): H 9.070 9.070 8.417 0.653 RESID 28 (N): N 117.300 117.300 119.162 -1.862 RESID 28 (N): HA 4.930 4.930 4.941 -0.011 RESID 28 (N): C 174.300 174.300 175.192 -0.892 RESID 28 (N): CA 51.600 51.600 51.761 -0.161 RESID 28 (N): CB 39.000 39.000 38.279 0.722 RESID 28 (N): H 7.510 7.510 8.298 -0.788 RESID 29 (M): N 125.700 125.700 122.391 3.309 RESID 29 (M): HA 4.190 4.190 4.137 0.053 RESID 29 (M): C 177.300 177.300 176.722 0.578 RESID 29 (M): CA 57.600 57.600 59.045 -1.445 RESID 29 (M): CB 31.400 31.400 32.706 -1.306 RESID 29 (M): H 8.940 8.940 7.985 0.955 RESID 30 (V): N 118.600 118.600 118.256 0.344 RESID 30 (V): HA 3.520 3.520 3.778 -0.258 RESID 30 (V): C 178.800 178.800 177.237 1.563 RESID 30 (V): CA 66.900 66.900 64.922 1.978 RESID 30 (V): CB 31.500 31.500 31.125 0.375 RESID 30 (V): H 7.910 7.910 7.796 0.114 RESID 31 (A): N 120.600 120.600 121.119 -0.519 RESID 31 (A): HA 4.130 4.130 4.275 -0.145 RESID 31 (A): C 180.300 180.300 179.290 1.010 RESID 31 (A): CA 54.300 54.300 54.746 -0.446 RESID 31 (A): CB 18.900 18.900 18.652 0.248 RESID 31 (A): H 7.270 7.270 8.250 -0.980 RESID 32 (V): N 117.900 117.900 118.556 -0.656 RESID 32 (V): HA 3.380 3.380 3.998 -0.618 RESID 32 (V): C 177.700 177.700 176.643 1.057 RESID 32 (V): CA 67.700 67.700 63.722 3.978 RESID 32 (V): CB 30.900 30.900 32.044 -1.144 RESID 32 (V): H 7.640 7.640 7.518 0.122 RESID 33 (L): N 119.900 119.900 121.347 -1.447 RESID 33 (L): HA 3.910 3.910 4.203 -0.293 RESID 33 (L): C 179.900 179.900 178.476 1.424 RESID 33 (L): CA 58.300 58.300 56.938 1.361 RESID 33 (L): CB 40.700 40.700 41.087 -0.386 RESID 33 (L): H 8.450 8.450 8.419 0.031 RESID 34 (E): N 121.200 121.200 120.466 0.734 RESID 34 (E): HA 4.060 4.060 4.080 -0.020 RESID 34 (E): C 179.800 179.800 179.019 0.781 RESID 34 (E): CA 59.800 59.800 59.430 0.370 RESID 34 (E): CB 29.300 29.300 28.936 0.364 RESID 34 (E): H 8.080 8.080 7.963 0.117 RESID 35 (V): N 122.400 122.400 119.704 2.696 RESID 35 (V): HA 3.600 3.600 3.792 -0.193 RESID 35 (V): C 177.900 177.900 177.240 0.660 RESID 35 (V): CA 67.100 67.100 65.927 1.173 RESID 35 (V): CB 30.900 30.900 31.458 -0.558 RESID 35 (V): H 8.060 8.060 7.411 0.649 RESID 36 (I): N 119.800 119.800 120.059 -0.259 RESID 36 (I): HA 3.560 3.560 3.876 -0.316 RESID 36 (I): C 177.500 177.500 178.319 -0.819 RESID 36 (I): CA 64.200 64.200 64.043 0.157 RESID 36 (I): CB 36.300 36.300 36.591 -0.291 RESID 36 (I): H 8.420 8.420 7.453 0.967 RESID 37 (S): N 114.700 114.700 113.668 1.032 RESID 37 (S): HA 4.290 4.290 4.219 0.071 RESID 37 (S): C 177.300 177.300 175.464 1.836 RESID 37 (S): CA 61.900 61.900 60.695 1.205 RESID 37 (S): CB 63.100 63.100 62.761 0.339 RESID 37 (S): H 8.430 8.430 8.545 -0.115 RESID 38 (S): N 117.200 117.200 117.743 -0.543 RESID 38 (S): HA 4.290 4.290 4.475 -0.185 RESID 38 (S): C 176.700 176.700 176.635 0.065 RESID 38 (S): CA 62.500 62.500 61.559 0.941 RESID 38 (S): CB 63.100 63.100 63.724 -0.624 RESID 38 (S): H 8.200 8.200 7.598 0.602 RESID 39 (L): N 121.600 121.600 122.476 -0.876 RESID 39 (L): HA 4.370 4.370 4.212 0.158 RESID 39 (L): C 178.700 178.700 178.961 -0.261 RESID 39 (L): CA 57.100 57.100 57.608 -0.508 RESID 39 (L): CB 42.800 42.800 41.487 1.313 RESID 39 (L): H 8.150 8.150 8.645 -0.495 RESID 40 (E): N 118.600 118.600 118.295 0.305 RESID 40 (E): HA 3.900 3.900 4.238 -0.338 RESID 40 (E): C 178.100 178.100 177.008 1.092 RESID 40 (E): CA 58.700 58.700 58.432 0.268 RESID 40 (E): CB 30.300 30.300 29.306 0.994 RESID 40 (E): H 8.190 8.190 8.211 -0.021 RESID 41 (K): N 116.300 116.300 116.142 0.158 RESID 41 (K): HA 4.230 4.230 4.505 -0.275 RESID 41 (K): C 175.800 175.800 175.548 0.252 RESID 41 (K): CA 56.600 56.600 55.520 1.080 RESID 41 (K): CB 33.600 33.600 32.482 1.118 RESID 41 (K): H 7.440 7.440 7.898 -0.458 RESID 42 (Y): N 121.400 121.400 123.489 -2.089 RESID 42 (Y): HA 4.860 4.860 4.824 0.036 RESID 42 (Y): CA 55.400 55.400 55.312 0.088 RESID 42 (Y): CB 39.600 39.600 40.725 -1.125 RESID 42 (Y): H 7.730 7.730 7.864 -0.134 RESID 43 (P): HA 4.760 4.760 4.614 0.146 RESID 43 (P): C 175.800 175.800 175.397 0.403 RESID 43 (P): CA 62.500 62.500 62.383 0.117 RESID 43 (P): CB 30.300 30.300 30.564 -0.265 RESID 44 (I): N 124.000 124.000 123.875 0.125 RESID 44 (I): HA 4.470 4.470 4.020 0.450 RESID 44 (I): C 174.300 174.300 175.952 -1.652 RESID 44 (I): CA 60.300 60.300 61.358 -1.058 RESID 44 (I): CB 40.700 40.700 37.486 3.215 RESID 44 (I): H 8.200 8.200 7.776 0.424 RESID 45 (T): N 112.200 112.200 115.446 -3.246 RESID 45 (T): HA 4.530 4.530 4.813 -0.283 RESID 45 (T): C 175.100 175.100 175.379 -0.279 RESID 45 (T): CA 59.800 59.800 59.821 -0.021 RESID 45 (T): CB 72.300 72.300 71.174 1.126 RESID 45 (T): H 7.330 7.330 7.682 -0.352 RESID 46 (K): N 121.500 121.500 122.745 -1.245 RESID 46 (K): HA 3.740 3.740 3.880 -0.140 RESID 46 (K): C 178.200 178.200 178.731 -0.531 RESID 46 (K): CA 60.000 60.000 59.310 0.690 RESID 46 (K): CB 32.500 32.500 32.085 0.415 RESID 46 (K): H 9.090 9.090 8.761 0.329 RESID 47 (E): N 118.400 118.400 119.398 -0.998 RESID 47 (E): HA 4.020 4.020 4.061 -0.041 RESID 47 (E): C 179.000 179.000 177.430 1.570 RESID 47 (E): CA 60.800 60.800 58.811 1.989 RESID 47 (E): CB 28.700 28.700 29.378 -0.678 RESID 47 (E): H 9.010 9.010 8.724 0.286 RESID 48 (A): N 122.300 122.300 119.929 2.371 RESID 48 (A): HA 4.270 4.270 4.239 0.031 RESID 48 (A): C 181.900 181.900 178.848 3.052 RESID 48 (A): CA 54.900 54.900 53.870 1.030 RESID 48 (A): CB 18.800 18.800 19.951 -1.151 RESID 48 (A): H 7.860 7.860 7.608 0.252 RESID 49 (L): N 122.200 122.200 121.710 0.490 RESID 49 (L): HA 3.580 3.580 4.144 -0.564 RESID 49 (L): C 179.800 179.800 178.049 1.751 RESID 49 (L): CA 58.700 58.700 57.535 1.165 RESID 49 (L): CB 41.300 41.300 41.587 -0.287 RESID 49 (L): H 8.260 8.260 8.081 0.179 RESID 50 (E): N 120.400 120.400 118.143 2.257 RESID 50 (E): HA 4.040 4.040 4.004 0.036 RESID 50 (E): C 178.900 178.900 178.781 0.119 RESID 50 (E): CA 59.200 59.200 59.309 -0.109 RESID 50 (E): CB 29.200 29.200 29.191 0.009 RESID 50 (E): H 8.120 8.120 8.320 -0.200 RESID 51 (E): N 118.500 118.500 121.134 -2.634 RESID 51 (E): HA 4.050 4.050 4.184 -0.134 RESID 51 (E): C 178.800 178.800 178.519 0.281 RESID 51 (E): CA 59.200 59.200 58.630 0.570 RESID 51 (E): CB 30.300 30.300 29.578 0.722 RESID 51 (E): H 8.200 8.200 8.224 -0.024 RESID 52 (T): N 104.700 104.700 109.684 -4.984 RESID 52 (T): HA 4.090 4.090 4.231 -0.141 RESID 52 (T): C 175.400 175.400 174.550 0.850 RESID 52 (T): CA 63.100 63.100 62.614 0.486 RESID 52 (T): CB 71.800 71.800 68.992 2.808 RESID 52 (T): H 7.840 7.840 7.974 -0.134 RESID 53 (R): N 114.400 114.400 116.944 -2.544 RESID 53 (R): HA 4.110 4.110 3.894 0.216 RESID 53 (R): C 177.200 177.200 176.138 1.062 RESID 53 (R): CA 57.300 57.300 56.857 0.443 RESID 53 (R): CB 27.500 27.500 26.784 0.716 RESID 53 (R): H 7.680 7.680 7.622 0.058 RESID 54 (L): N 117.200 117.200 119.843 -2.643 RESID 54 (L): HA 3.810 3.810 4.116 -0.306 RESID 54 (L): C 178.200 178.200 178.312 -0.112 RESID 54 (L): CA 58.700 58.700 57.898 0.802 RESID 54 (L): CB 43.400 43.400 41.627 1.773 RESID 54 (L): H 7.460 7.460 7.560 -0.100 RESID 55 (G): N 105.900 105.900 106.349 -0.449 RESID 55 (G): C 175.500 175.500 175.553 -0.053 RESID 55 (G): CA 47.200 47.200 47.222 -0.022 RESID 55 (G): H 8.650 8.650 8.246 0.404 RESID 56 (K): N 123.300 123.300 121.236 2.064 RESID 56 (K): HA 4.110 4.110 4.070 0.040 RESID 56 (K): C 178.300 178.300 177.841 0.459 RESID 56 (K): CA 59.200 59.200 58.842 0.358 RESID 56 (K): CB 32.500 32.500 32.262 0.238 RESID 56 (K): H 7.210 7.210 7.513 -0.303 RESID 57 (L): N 117.700 117.700 119.092 -1.392 RESID 57 (L): HA 4.180 4.180 4.186 -0.006 RESID 57 (L): C 179.600 179.600 178.633 0.967 RESID 57 (L): CA 57.700 57.700 57.203 0.497 RESID 57 (L): CB 43.400 43.400 42.532 0.868 RESID 57 (L): H 7.900 7.900 7.433 0.467 RESID 58 (I): N 116.600 116.600 119.867 -3.267 RESID 58 (I): HA 3.680 3.680 3.693 -0.013 RESID 58 (I): C 177.900 177.900 177.734 0.166 RESID 58 (I): CA 63.100 63.100 64.262 -1.162 RESID 58 (I): CB 35.800 35.800 36.845 -1.045 RESID 58 (I): H 8.640 8.640 7.787 0.853 RESID 59 (N): N 119.600 119.600 117.536 2.064 RESID 59 (N): HA 4.370 4.370 4.576 -0.206 RESID 59 (N): C 176.700 176.700 175.878 0.822 RESID 59 (N): CA 57.000 57.000 55.536 1.464 RESID 59 (N): CB 38.500 38.500 38.077 0.423 RESID 59 (N): H 8.120 8.120 8.618 -0.498 RESID 60 (D): N 119.600 119.600 120.407 -0.807 RESID 60 (D): HA 4.380 4.380 4.742 -0.362 RESID 60 (D): C 179.400 179.400 178.077 1.323 RESID 60 (D): CA 57.600 57.600 56.486 1.114 RESID 60 (D): CB 39.600 39.600 41.797 -2.197 RESID 60 (D): H 8.490 8.490 7.622 0.868 RESID 61 (V): N 118.700 118.700 122.671 -3.971 RESID 61 (V): HA 3.750 3.750 3.760 -0.010 RESID 61 (V): C 179.000 179.000 176.809 2.191 RESID 61 (V): CA 65.800 65.800 65.505 0.295 RESID 61 (V): CB 32.500 32.500 31.907 0.593 RESID 61 (V): H 7.930 7.930 8.399 -0.469 RESID 62 (R): N 120.900 120.900 116.938 3.962 RESID 62 (R): HA 3.650 3.650 4.110 -0.460 RESID 62 (R): C 177.100 177.100 176.532 0.568 RESID 62 (R): CA 59.200 59.200 58.155 1.045 RESID 62 (R): CB 29.800 29.800 29.653 0.147 RESID 62 (R): H 8.620 8.620 7.764 0.856 RESID 63 (K): N 115.700 115.700 118.231 -2.531 RESID 63 (K): HA 3.930 3.930 4.338 -0.408 RESID 63 (K): C 177.600 177.600 178.385 -0.785 RESID 63 (K): CA 59.200 59.200 57.505 1.695 RESID 63 (K): CB 33.000 33.000 32.603 0.397 RESID 63 (K): H 7.940 7.940 7.645 0.295 RESID 64 (K): N 115.300 115.300 119.718 -4.418 RESID 64 (K): HA 4.430 4.430 4.232 0.198 RESID 64 (K): C 176.900 176.900 177.142 -0.242 RESID 64 (K): CA 55.400 55.400 57.842 -2.442 RESID 64 (K): CB 34.100 34.100 33.347 0.753 RESID 64 (K): H 7.130 7.130 7.737 -0.607 RESID 65 (T): N 113.500 113.500 112.414 1.086 RESID 65 (T): HA 4.520 4.520 4.536 -0.016 RESID 65 (T): C 173.200 173.200 172.740 0.460 RESID 65 (T): CA 62.000 62.000 60.973 1.027 RESID 65 (T): CB 69.600 69.600 70.210 -0.610 RESID 65 (T): H 7.250 7.250 7.787 -0.537 RESID 66 (K): N 125.700 125.700 121.442 4.258 RESID 66 (K): HA 4.510 4.510 4.595 -0.085 RESID 66 (K): C 175.900 175.900 175.592 0.308 RESID 66 (K): CA 55.400 55.400 54.679 0.721 RESID 66 (K): CB 32.000 32.000 31.510 0.490 RESID 66 (K): H 8.500 8.500 8.473 0.027 RESID 67 (N): N 122.100 122.100 119.677 2.423 RESID 67 (N): HA 4.690 4.690 4.510 0.180 RESID 67 (N): C 174.400 174.400 176.664 -2.264 RESID 67 (N): CA 53.200 53.200 53.183 0.017 RESID 67 (N): CB 39.000 39.000 38.514 0.486 RESID 67 (N): H 8.570 8.570 8.159 0.411 RESID 68 (E): N 128.400 128.400 123.936 4.464 RESID 68 (E): HA 3.990 3.990 3.889 0.101 RESID 68 (E): C 178.500 178.500 177.246 1.254 RESID 68 (E): CA 59.300 59.300 59.182 0.118 RESID 68 (E): CB 29.800 29.800 29.171 0.629 RESID 68 (E): H 8.850 8.850 8.787 0.063 RESID 69 (E): N 120.300 120.300 119.143 1.157 RESID 69 (E): HA 4.030 4.030 4.294 -0.264 RESID 69 (E): C 179.000 179.000 178.106 0.894 RESID 69 (E): CA 59.200 59.200 57.068 2.132 RESID 69 (E): CB 29.200 29.200 30.094 -0.894 RESID 69 (E): H 8.190 8.190 8.229 -0.039 RESID 70 (L): N 121.300 121.300 122.080 -0.780 RESID 70 (L): HA 3.870 3.870 4.098 -0.228 RESID 70 (L): C 178.500 178.500 178.662 -0.162 RESID 70 (L): CA 58.200 58.200 57.193 1.007 RESID 70 (L): CB 40.700 40.700 41.806 -1.106 RESID 70 (L): H 8.120 8.120 7.649 0.470 RESID 71 (A): N 121.000 121.000 120.471 0.529 RESID 71 (A): HA 3.740 3.740 3.876 -0.136 RESID 71 (A): C 180.100 180.100 178.280 1.820 RESID 71 (A): CA 56.500 56.500 55.569 0.931 RESID 71 (A): CB 17.700 17.700 18.555 -0.855 RESID 71 (A): H 8.330 8.330 8.783 -0.453 RESID 72 (K): N 118.200 118.200 115.366 2.834 RESID 72 (K): HA 3.960 3.960 4.372 -0.412 RESID 72 (K): C 179.800 179.800 178.477 1.323 RESID 72 (K): CA 59.800 59.800 57.852 1.948 RESID 72 (K): CB 32.500 32.500 32.359 0.141 RESID 72 (K): H 8.150 8.150 7.548 0.602 RESID 73 (R): N 120.600 120.600 121.328 -0.728 RESID 73 (R): HA 3.990 3.990 4.106 -0.116 RESID 73 (R): C 180.100 180.100 178.018 2.082 RESID 73 (R): CA 59.300 59.300 59.110 0.190 RESID 73 (R): CB 32.000 32.000 30.407 1.593 RESID 73 (R): H 8.140 8.140 8.510 -0.370 RESID 74 (A): N 121.700 121.700 121.632 0.068 RESID 74 (A): HA 3.780 3.780 4.113 -0.333 RESID 74 (A): C 178.100 178.100 179.695 -1.595 RESID 74 (A): CA 54.900 54.900 55.323 -0.423 RESID 74 (A): CB 17.200 17.200 18.195 -0.995 RESID 74 (A): H 8.970 8.970 8.189 0.781 RESID 75 (K): N 117.900 117.900 117.961 -0.061 RESID 75 (K): HA 3.740 3.740 4.060 -0.320 RESID 75 (K): C 178.300 178.300 178.843 -0.543 RESID 75 (K): CA 60.300 60.300 59.128 1.172 RESID 75 (K): CB 32.500 32.500 32.285 0.215 RESID 75 (K): H 8.200 8.200 7.681 0.519 RESID 76 (K): N 118.800 118.800 120.643 -1.843 RESID 76 (K): HA 3.890 3.890 4.049 -0.159 RESID 76 (K): C 179.200 179.200 179.086 0.114 RESID 76 (K): CA 59.800 59.800 59.171 0.629 RESID 76 (K): CB 32.400 32.400 32.376 0.024 RESID 76 (K): H 7.630 7.630 7.411 0.219 RESID 77 (L): N 121.400 121.400 120.958 0.442 RESID 77 (L): HA 3.630 3.630 3.677 -0.047 RESID 77 (L): C 178.200 178.200 179.053 -0.853 RESID 77 (L): CA 57.600 57.600 57.605 -0.005 RESID 77 (L): CB 41.800 41.800 41.847 -0.047 RESID 77 (L): H 7.430 7.430 8.354 -0.924 RESID 78 (L): N 117.600 117.600 119.419 -1.819 RESID 78 (L): HA 3.760 3.760 3.737 0.023 RESID 78 (L): C 180.300 180.300 178.326 1.974 RESID 78 (L): CA 58.100 58.100 57.294 0.805 RESID 78 (L): CB 41.200 41.200 40.779 0.421 RESID 78 (L): H 7.960 7.960 8.191 -0.231 RESID 79 (R): N 119.800 119.800 116.850 2.950 RESID 79 (R): HA 4.110 4.110 3.908 0.202 RESID 79 (R): C 179.500 179.500 176.595 2.905 RESID 79 (R): CA 59.200 59.200 57.982 1.218 RESID 79 (R): CB 29.700 29.700 29.563 0.137 RESID 79 (R): H 8.110 8.110 7.719 0.391 RESID 80 (S): N 117.800 117.800 111.891 5.909 RESID 80 (S): HA 4.310 4.310 4.251 0.059 RESID 80 (S): C 177.000 177.000 174.238 2.762 RESID 80 (S): CA 61.500 61.500 59.778 1.722 RESID 80 (S): CB 62.500 62.500 63.459 -0.959 RESID 80 (S): H 7.870 7.870 7.216 0.654 RESID 81 (W): N 123.300 123.300 115.440 7.860 RESID 81 (W): HA 4.810 4.810 4.919 -0.109 RESID 81 (W): C 178.200 178.200 177.180 1.020 RESID 81 (W): CA 56.500 56.500 56.216 0.284 RESID 81 (W): CB 29.200 29.200 28.606 0.594 RESID 81 (W): H 8.010 8.010 7.308 0.702 RESID 82 (Q): N 120.400 120.400 122.713 -2.313 RESID 82 (Q): HA 4.080 4.080 4.003 0.077 RESID 82 (Q): C 177.600 177.600 177.248 0.352 RESID 82 (Q): CA 59.200 59.200 59.459 -0.259 RESID 82 (Q): CB 28.200 28.200 27.772 0.428 RESID 82 (Q): H 8.080 8.080 8.576 -0.496 RESID 83 (K): N 115.600 115.600 117.078 -1.478 RESID 83 (K): HA 4.220 4.220 4.306 -0.086 RESID 83 (K): C 177.400 177.400 177.223 0.177 RESID 83 (K): CA 57.600 57.600 58.294 -0.694 RESID 83 (K): CB 32.500 32.500 31.238 1.262 RESID 83 (K): H 7.770 7.770 8.430 -0.660 RESID 84 (L): N 117.900 117.900 118.326 -0.426 RESID 84 (L): HA 4.280 4.280 4.455 -0.175 RESID 84 (L): C 177.500 177.500 178.542 -1.042 RESID 84 (L): CA 56.000 56.000 56.038 -0.038 RESID 84 (L): CB 42.900 42.900 43.327 -0.427 RESID 84 (L): H 7.670 7.670 7.970 -0.300 RESID 85 (I): N 115.400 115.400 111.532 3.868 RESID 85 (I): HA 4.130 4.130 4.467 -0.337 RESID 85 (I): C 175.100 175.100 176.101 -1.001 RESID 85 (I): CA 61.400 61.400 61.633 -0.233 RESID 85 (I): CB 39.600 39.600 39.943 -0.343 RESID 85 (I): H 7.490 7.490 7.659 -0.169 N HA C CA CB H RESID 8 (S): 0.031 0.382 ----- -0.181 -0.230 0.101 RESID 9 (P): ----- 0.086 -0.708 0.296 0.353 ----- RESID 10 (Q): -0.320 -0.317 -0.694 0.827 -0.263 0.008 RESID 11 (Q): 0.157 -0.052 1.265 0.545 -0.137 -0.036 RESID 12 (I): 6.351 -0.338 -0.125 1.651 0.250 -0.093 RESID 13 (R): -1.908 -0.174 -0.192 0.336 -1.869 0.271 RESID 14 (D): 1.605 -0.200 2.016 2.064 -0.631 0.232 RESID 15 (R): 2.146 -0.465 1.586 2.257 -1.938 0.558 RESID 16 (L): -0.726 -0.247 0.630 -0.035 -1.194 -0.236 RESID 17 (L): -3.514 -0.076 0.691 -0.042 0.446 -0.066 RESID 18 (Q): -1.288 0.161 -1.672 -0.519 0.653 -0.513 RESID 19 (A): -0.906 0.244 -1.283 -1.434 3.069 -0.011 RESID 20 (I): 1.699 0.566 -0.638 0.532 2.113 -0.090 RESID 21 (D): 3.836 -0.169 ----- 0.310 -0.802 0.100 RESID 22 (P): ----- 0.033 -0.227 0.669 -0.437 ----- RESID 23 (Q): -2.726 0.301 -1.523 -3.312 -0.817 -0.301 RESID 24 (S): 1.590 -0.792 -0.849 2.761 -3.741 0.490 RESID 25 (N): -4.763 -0.205 0.986 -1.447 -0.972 0.580 RESID 26 (I): 4.599 -0.347 -0.428 2.596 -0.312 0.328 RESID 27 (R): 9.106 0.672 -0.717 -2.537 2.559 0.653 RESID 28 (N): -1.862 -0.011 -0.892 -0.161 0.722 -0.788 RESID 29 (M): 3.309 0.053 0.578 -1.445 -1.306 0.955 RESID 30 (V): 0.344 -0.258 1.563 1.978 0.375 0.114 RESID 31 (A): -0.519 -0.145 1.010 -0.446 0.248 -0.980 RESID 32 (V): -0.656 -0.618 1.057 3.978 -1.144 0.122 RESID 33 (L): -1.447 -0.293 1.424 1.361 -0.386 0.031 RESID 34 (E): 0.734 -0.020 0.781 0.370 0.364 0.117 RESID 35 (V): 2.696 -0.193 0.660 1.173 -0.558 0.649 RESID 36 (I): -0.259 -0.316 -0.819 0.157 -0.291 0.967 RESID 37 (S): 1.032 0.071 1.836 1.205 0.339 -0.115 RESID 38 (S): -0.543 -0.185 0.065 0.941 -0.624 0.602 RESID 39 (L): -0.876 0.158 -0.261 -0.508 1.313 -0.495 RESID 40 (E): 0.305 -0.338 1.092 0.268 0.994 -0.021 RESID 41 (K): 0.158 -0.275 0.252 1.080 1.118 -0.458 RESID 42 (Y): -2.089 0.036 ----- 0.088 -1.125 -0.134 RESID 43 (P): ----- 0.146 0.403 0.117 -0.265 ----- RESID 44 (I): 0.125 0.450 -1.652 -1.058 3.215 0.424 RESID 45 (T): -3.246 -0.283 -0.279 -0.021 1.126 -0.352 RESID 46 (K): -1.245 -0.140 -0.531 0.690 0.415 0.329 RESID 47 (E): -0.998 -0.041 1.570 1.989 -0.678 0.286 RESID 48 (A): 2.371 0.031 3.052 1.030 -1.151 0.252 RESID 49 (L): 0.490 -0.564 1.751 1.165 -0.287 0.179 RESID 50 (E): 2.257 0.036 0.119 -0.109 0.009 -0.200 RESID 51 (E): -2.634 -0.134 0.281 0.570 0.722 -0.024 RESID 52 (T): -4.984 -0.141 0.850 0.486 2.808 -0.134 RESID 53 (R): -2.544 0.216 1.062 0.443 0.716 0.058 RESID 54 (L): -2.643 -0.306 -0.112 0.802 1.773 -0.100 RESID 55 (G): -0.449 ----- -0.053 -0.022 ----- 0.404 RESID 56 (K): 2.064 0.040 0.459 0.358 0.238 -0.303 RESID 57 (L): -1.392 -0.006 0.967 0.497 0.868 0.467 RESID 58 (I): -3.267 -0.013 0.166 -1.162 -1.045 0.853 RESID 59 (N): 2.064 -0.206 0.822 1.464 0.423 -0.498 RESID 60 (D): -0.807 -0.362 1.323 1.114 -2.197 0.868 RESID 61 (V): -3.971 -0.010 2.191 0.295 0.593 -0.469 RESID 62 (R): 3.962 -0.460 0.568 1.045 0.147 0.856 RESID 63 (K): -2.531 -0.408 -0.785 1.695 0.397 0.295 RESID 64 (K): -4.418 0.198 -0.242 -2.442 0.753 -0.607 RESID 65 (T): 1.086 -0.016 0.460 1.027 -0.610 -0.537 RESID 66 (K): 4.258 -0.085 0.308 0.721 0.490 0.027 RESID 67 (N): 2.423 0.180 -2.264 0.017 0.486 0.411 RESID 68 (E): 4.464 0.101 1.254 0.118 0.629 0.063 RESID 69 (E): 1.157 -0.264 0.894 2.132 -0.894 -0.039 RESID 70 (L): -0.780 -0.228 -0.162 1.007 -1.106 0.470 RESID 71 (A): 0.529 -0.136 1.820 0.931 -0.855 -0.453 RESID 72 (K): 2.834 -0.412 1.323 1.948 0.141 0.602 RESID 73 (R): -0.728 -0.116 2.082 0.190 1.593 -0.370 RESID 74 (A): 0.068 -0.333 -1.595 -0.423 -0.995 0.781 RESID 75 (K): -0.061 -0.320 -0.543 1.172 0.215 0.519 RESID 76 (K): -1.843 -0.159 0.114 0.629 0.024 0.219 RESID 77 (L): 0.442 -0.047 -0.853 -0.005 -0.047 -0.924 RESID 78 (L): -1.819 0.023 1.974 0.805 0.421 -0.231 RESID 79 (R): 2.950 0.202 2.905 1.218 0.137 0.391 RESID 80 (S): 5.909 0.059 2.762 1.722 -0.959 0.654 RESID 81 (W): 7.860 -0.109 1.020 0.284 0.594 0.702 RESID 82 (Q): -2.313 0.077 0.352 -0.259 0.428 -0.496 RESID 83 (K): -1.478 -0.086 0.177 -0.694 1.262 -0.660 RESID 84 (L): -0.426 -0.175 -1.042 -0.038 -0.427 -0.300 RESID 85 (I): 3.868 -0.337 -1.001 -0.233 -0.343 -0.169 DATA CS_STAT_INFO N RMS: 2.794 ppm Count: 76 Average Difference: -0.300 +/- 2.796 ppm DATA CS_STAT_INFO HA RMS: 0.269 ppm Count: 80 Average Difference: 0.088 +/- 0.256 ppm DATA CS_STAT_INFO C RMS: 1.199 ppm Count: 76 Average Difference: -0.392 +/- 1.141 ppm DATA CS_STAT_INFO CA RMS: 1.252 ppm Count: 79 Average Difference: -0.460 +/- 1.171 ppm DATA CS_STAT_INFO CB RMS: 1.148 ppm Count: 78 Average Difference: -0.052 +/- 1.154 ppm DATA CS_STAT_INFO HN RMS: 0.461 ppm Count: 76 Average Difference: -0.078 +/- 0.457 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 7 (A): N 123.700 123.700 122.658 1.042 RESID 7 (A): HA 4.420 4.420 4.351 0.069 RESID 7 (A): C 176.700 176.700 175.237 1.463 RESID 7 (A): CA 51.600 51.600 51.569 0.030 RESID 7 (A): CB 19.900 19.900 21.125 -1.225 RESID 7 (A): H 8.040 8.040 7.895 0.145 RESID 8 (S): N 117.100 117.100 115.890 1.210 RESID 8 (S): HA 4.750 4.750 3.776 0.974 RESID 8 (S): CA 56.000 56.000 56.951 -0.951 RESID 8 (S): CB 63.300 63.300 63.279 0.021 RESID 8 (S): H 8.430 8.430 8.312 0.118 RESID 9 (P): HA 3.940 3.940 3.966 -0.026 RESID 9 (P): C 177.400 177.400 178.334 -0.934 RESID 9 (P): CA 65.800 65.800 65.556 0.244 RESID 9 (P): CB 32.000 32.000 31.681 0.319 RESID 10 (Q): N 116.000 116.000 116.030 -0.030 RESID 10 (Q): HA 3.660 3.660 4.015 -0.355 RESID 10 (Q): C 177.500 177.500 178.284 -0.784 RESID 10 (Q): CA 60.300 60.300 59.620 0.680 RESID 10 (Q): CB 27.500 27.500 27.768 -0.268 RESID 10 (Q): H 8.350 8.350 8.479 -0.129 RESID 11 (Q): N 119.200 119.200 118.732 0.468 RESID 11 (Q): HA 4.080 4.080 4.116 -0.036 RESID 11 (Q): C 179.600 179.600 178.254 1.346 RESID 11 (Q): CA 58.900 58.900 58.239 0.661 RESID 11 (Q): CB 28.600 28.600 28.600 0.000 RESID 11 (Q): H 7.680 7.680 7.639 0.041 RESID 12 (I): N 121.300 121.300 114.527 6.773 RESID 12 (I): HA 3.530 3.530 3.849 -0.319 RESID 12 (I): C 177.200 177.200 177.156 0.044 RESID 12 (I): CA 65.300 65.300 63.851 1.449 RESID 12 (I): CB 37.400 37.400 37.099 0.301 RESID 12 (I): H 8.190 8.190 7.977 0.213 RESID 13 (R): N 120.200 120.200 122.150 -1.950 RESID 13 (R): HA 3.740 3.740 3.941 -0.201 RESID 13 (R): C 177.700 177.700 177.974 -0.274 RESID 13 (R): CA 60.300 60.300 59.652 0.648 RESID 13 (R): CB 28.200 28.200 29.817 -1.617 RESID 13 (R): H 8.320 8.320 7.876 0.444 RESID 14 (D): N 119.200 119.200 118.079 1.121 RESID 14 (D): HA 4.330 4.330 4.531 -0.201 RESID 14 (D): C 178.800 178.800 177.021 1.779 RESID 14 (D): CA 58.000 58.000 56.016 1.984 RESID 14 (D): CB 39.600 39.600 40.235 -0.635 RESID 14 (D): H 8.280 8.280 8.096 0.184 RESID 15 (R): N 120.400 120.400 118.225 2.175 RESID 15 (R): HA 3.970 3.970 4.476 -0.506 RESID 15 (R): C 179.300 179.300 176.954 2.346 RESID 15 (R): CA 59.200 59.200 56.442 2.758 RESID 15 (R): CB 30.000 30.000 31.692 -1.692 RESID 15 (R): H 7.980 7.980 7.605 0.375 RESID 16 (L): N 120.500 120.500 119.913 0.587 RESID 16 (L): HA 3.970 3.970 4.325 -0.355 RESID 16 (L): C 178.500 178.500 177.939 0.561 RESID 16 (L): CA 58.100 58.100 57.826 0.274 RESID 16 (L): CB 41.200 41.200 42.710 -1.510 RESID 16 (L): H 8.210 8.210 8.341 -0.131 RESID 17 (L): N 116.100 116.100 119.610 -3.510 RESID 17 (L): HA 4.000 4.000 4.088 -0.088 RESID 17 (L): C 179.400 179.400 179.288 0.112 RESID 17 (L): CA 57.600 57.600 57.901 -0.301 RESID 17 (L): CB 41.700 41.700 41.187 0.513 RESID 17 (L): H 8.310 8.310 8.145 0.165 RESID 18 (Q): N 114.300 114.300 115.815 -1.515 RESID 18 (Q): HA 4.240 4.240 4.132 0.108 RESID 18 (Q): C 176.700 176.700 177.258 -0.558 RESID 18 (Q): CA 57.000 57.000 57.004 -0.004 RESID 18 (Q): CB 28.800 28.800 27.865 0.935 RESID 18 (Q): H 7.460 7.460 8.297 -0.837 RESID 19 (A): N 120.800 120.800 119.698 1.102 RESID 19 (A): HA 4.490 4.490 4.231 0.259 RESID 19 (A): C 176.000 176.000 177.240 -1.240 RESID 19 (A): CA 52.600 52.600 53.753 -1.153 RESID 19 (A): CB 22.100 22.100 19.345 2.755 RESID 19 (A): H 7.770 7.770 7.190 0.580 RESID 20 (I): N 113.500 113.500 111.531 1.969 RESID 20 (I): HA 5.200 5.200 4.670 0.530 RESID 20 (I): C 173.600 173.600 174.296 -0.696 RESID 20 (I): CA 59.200 59.200 58.843 0.357 RESID 20 (I): CB 41.800 41.800 40.031 1.769 RESID 20 (I): H 7.360 7.360 7.217 0.143 RESID 21 (D): N 122.500 122.500 115.544 6.956 RESID 21 (D): HA 4.980 4.980 5.075 -0.095 RESID 21 (D): CA 52.100 52.100 50.896 1.204 RESID 21 (D): CB 41.200 41.200 42.234 -1.034 RESID 21 (D): H 8.530 8.530 8.313 0.217 RESID 22 (P): HA 4.450 4.450 4.383 0.067 RESID 22 (P): C 177.500 177.500 176.952 0.548 RESID 22 (P): CA 65.200 65.200 63.164 2.036 RESID 22 (P): CB 31.900 31.900 31.775 0.125 RESID 23 (Q): N 115.900 115.900 119.280 -3.380 RESID 23 (Q): HA 4.420 4.420 4.258 0.162 RESID 23 (Q): C 174.800 174.800 176.017 -1.217 RESID 23 (Q): CA 55.400 55.400 58.159 -2.759 RESID 23 (Q): CB 28.700 28.700 30.022 -1.322 RESID 23 (Q): H 7.950 7.950 7.763 0.187 RESID 24 (S): N 107.900 107.900 107.273 0.627 RESID 24 (S): HA 3.730 3.730 4.645 -0.915 RESID 24 (S): C 173.200 173.200 173.460 -0.260 RESID 24 (S): CA 60.300 60.300 57.561 2.739 RESID 24 (S): CB 60.300 60.300 64.212 -3.912 RESID 24 (S): H 8.270 8.270 8.382 -0.112 RESID 25 (N): N 117.000 117.000 121.744 -4.744 RESID 25 (N): HA 4.530 4.530 4.939 -0.409 RESID 25 (N): C 175.600 175.600 174.765 0.835 RESID 25 (N): CA 52.800 52.800 52.962 -0.162 RESID 25 (N): CB 38.500 38.500 39.960 -1.460 RESID 25 (N): H 8.500 8.500 7.682 0.818 RESID 26 (I): N 122.400 122.400 118.071 4.329 RESID 26 (I): HA 3.820 3.820 4.174 -0.354 RESID 26 (I): C 176.400 176.400 176.649 -0.249 RESID 26 (I): CA 63.600 63.600 61.473 2.127 RESID 26 (I): CB 38.600 38.600 39.515 -0.915 RESID 26 (I): H 8.890 8.890 8.507 0.383 RESID 27 (R): N 127.600 127.600 118.188 9.412 RESID 27 (R): HA 4.530 4.530 3.924 0.606 RESID 27 (R): C 176.000 176.000 176.214 -0.214 RESID 27 (R): CA 56.500 56.500 58.766 -2.266 RESID 27 (R): CB 31.400 31.400 29.008 2.392 RESID 27 (R): H 9.070 9.070 8.541 0.529 RESID 28 (N): N 117.300 117.300 117.950 -0.650 RESID 28 (N): HA 4.930 4.930 4.940 -0.010 RESID 28 (N): C 174.300 174.300 175.247 -0.947 RESID 28 (N): CA 51.600 51.600 51.922 -0.322 RESID 28 (N): CB 39.000 39.000 39.014 -0.014 RESID 28 (N): H 7.510 7.510 8.378 -0.868 RESID 29 (M): N 125.700 125.700 122.506 3.194 RESID 29 (M): HA 4.190 4.190 4.183 0.007 RESID 29 (M): C 177.300 177.300 177.082 0.218 RESID 29 (M): CA 57.600 57.600 59.063 -1.463 RESID 29 (M): CB 31.400 31.400 32.751 -1.351 RESID 29 (M): H 8.940 8.940 8.713 0.227 RESID 30 (V): N 118.600 118.600 115.448 3.152 RESID 30 (V): HA 3.520 3.520 3.712 -0.192 RESID 30 (V): C 178.800 178.800 176.703 2.097 RESID 30 (V): CA 66.900 66.900 65.048 1.852 RESID 30 (V): CB 31.500 31.500 30.789 0.711 RESID 30 (V): H 7.910 7.910 7.882 0.028 RESID 31 (A): N 120.600 120.600 122.015 -1.415 RESID 31 (A): HA 4.130 4.130 4.197 -0.067 RESID 31 (A): C 180.300 180.300 179.278 1.022 RESID 31 (A): CA 54.300 54.300 54.886 -0.586 RESID 31 (A): CB 18.900 18.900 18.442 0.458 RESID 31 (A): H 7.270 7.270 7.916 -0.646 RESID 32 (V): N 117.900 117.900 117.754 0.146 RESID 32 (V): HA 3.380 3.380 3.889 -0.509 RESID 32 (V): C 177.700 177.700 176.825 0.875 RESID 32 (V): CA 67.700 67.700 64.190 3.510 RESID 32 (V): CB 30.900 30.900 32.206 -1.306 RESID 32 (V): H 7.640 7.640 7.384 0.256 RESID 33 (L): N 119.900 119.900 119.852 0.048 RESID 33 (L): HA 3.910 3.910 4.288 -0.378 RESID 33 (L): C 179.900 179.900 178.659 1.241 RESID 33 (L): CA 58.300 58.300 57.459 0.841 RESID 33 (L): CB 40.700 40.700 41.631 -0.931 RESID 33 (L): H 8.450 8.450 7.829 0.621 RESID 34 (E): N 121.200 121.200 118.997 2.203 RESID 34 (E): HA 4.060 4.060 4.078 -0.018 RESID 34 (E): C 179.800 179.800 178.578 1.222 RESID 34 (E): CA 59.800 59.800 59.012 0.788 RESID 34 (E): CB 29.300 29.300 29.311 -0.011 RESID 34 (E): H 8.080 8.080 7.805 0.275 RESID 35 (V): N 122.400 122.400 118.209 4.191 RESID 35 (V): HA 3.600 3.600 3.832 -0.232 RESID 35 (V): C 177.900 177.900 177.088 0.812 RESID 35 (V): CA 67.100 67.100 64.871 2.229 RESID 35 (V): CB 30.900 30.900 32.255 -1.355 RESID 35 (V): H 8.060 8.060 7.490 0.570 RESID 36 (I): N 119.800 119.800 119.493 0.307 RESID 36 (I): HA 3.560 3.560 3.785 -0.225 RESID 36 (I): C 177.500 177.500 177.996 -0.496 RESID 36 (I): CA 64.200 64.200 63.822 0.378 RESID 36 (I): CB 36.300 36.300 36.575 -0.275 RESID 36 (I): H 8.420 8.420 7.521 0.899 RESID 37 (S): N 114.700 114.700 113.802 0.898 RESID 37 (S): HA 4.290 4.290 4.183 0.107 RESID 37 (S): C 177.300 177.300 175.585 1.715 RESID 37 (S): CA 61.900 61.900 60.785 1.115 RESID 37 (S): CB 63.100 63.100 62.824 0.276 RESID 37 (S): H 8.430 8.430 7.867 0.563 RESID 38 (S): N 117.200 117.200 116.099 1.101 RESID 38 (S): HA 4.290 4.290 4.551 -0.261 RESID 38 (S): C 176.700 176.700 175.953 0.747 RESID 38 (S): CA 62.500 62.500 60.441 2.059 RESID 38 (S): CB 63.100 63.100 63.885 -0.785 RESID 38 (S): H 8.200 8.200 7.641 0.559 RESID 39 (L): N 121.600 121.600 122.091 -0.491 RESID 39 (L): HA 4.370 4.370 4.171 0.199 RESID 39 (L): C 178.700 178.700 178.211 0.489 RESID 39 (L): CA 57.100 57.100 57.807 -0.707 RESID 39 (L): CB 42.800 42.800 41.824 0.976 RESID 39 (L): H 8.150 8.150 8.417 -0.267 RESID 40 (E): N 118.600 118.600 115.197 3.403 RESID 40 (E): HA 3.900 3.900 4.264 -0.364 RESID 40 (E): C 178.100 178.100 177.424 0.676 RESID 40 (E): CA 58.700 58.700 58.237 0.463 RESID 40 (E): CB 30.300 30.300 29.655 0.645 RESID 40 (E): H 8.190 8.190 8.421 -0.231 RESID 41 (K): N 116.300 116.300 114.688 1.612 RESID 41 (K): HA 4.230 4.230 4.443 -0.213 RESID 41 (K): C 175.800 175.800 176.241 -0.441 RESID 41 (K): CA 56.600 56.600 55.882 0.718 RESID 41 (K): CB 33.600 33.600 33.929 -0.329 RESID 41 (K): H 7.440 7.440 7.634 -0.194 RESID 42 (Y): N 121.400 121.400 125.524 -4.124 RESID 42 (Y): HA 4.860 4.860 4.757 0.103 RESID 42 (Y): CA 55.400 55.400 55.951 -0.551 RESID 42 (Y): CB 39.600 39.600 39.381 0.219 RESID 42 (Y): H 7.730 7.730 8.091 -0.361 RESID 43 (P): HA 4.760 4.760 4.457 0.303 RESID 43 (P): C 175.800 175.800 175.906 -0.106 RESID 43 (P): CA 62.500 62.500 62.926 -0.426 RESID 43 (P): CB 30.300 30.300 30.513 -0.213 RESID 44 (I): N 124.000 124.000 125.174 -1.174 RESID 44 (I): HA 4.470 4.470 4.204 0.266 RESID 44 (I): C 174.300 174.300 176.356 -2.056 RESID 44 (I): CA 60.300 60.300 61.877 -1.577 RESID 44 (I): CB 40.700 40.700 37.758 2.942 RESID 44 (I): H 8.200 8.200 7.844 0.356 RESID 45 (T): N 112.200 112.200 115.343 -3.143 RESID 45 (T): HA 4.530 4.530 4.728 -0.198 RESID 45 (T): C 175.100 175.100 175.384 -0.284 RESID 45 (T): CA 59.800 59.800 60.395 -0.595 RESID 45 (T): CB 72.300 72.300 71.134 1.166 RESID 45 (T): H 7.330 7.330 8.148 -0.818 RESID 46 (K): N 121.500 121.500 125.183 -3.683 RESID 46 (K): HA 3.740 3.740 3.805 -0.065 RESID 46 (K): C 178.200 178.200 178.640 -0.440 RESID 46 (K): CA 60.000 60.000 59.397 0.603 RESID 46 (K): CB 32.500 32.500 31.749 0.751 RESID 46 (K): H 9.090 9.090 9.028 0.062 RESID 47 (E): N 118.400 118.400 118.616 -0.216 RESID 47 (E): HA 4.020 4.020 4.060 -0.040 RESID 47 (E): C 179.000 179.000 177.606 1.394 RESID 47 (E): CA 60.800 60.800 58.824 1.976 RESID 47 (E): CB 28.700 28.700 29.363 -0.663 RESID 47 (E): H 9.010 9.010 8.729 0.281 RESID 48 (A): N 122.300 122.300 121.004 1.296 RESID 48 (A): HA 4.270 4.270 4.357 -0.087 RESID 48 (A): C 181.900 181.900 179.480 2.420 RESID 48 (A): CA 54.900 54.900 53.915 0.985 RESID 48 (A): CB 18.800 18.800 19.388 -0.588 RESID 48 (A): H 7.860 7.860 7.460 0.400 RESID 49 (L): N 122.200 122.200 121.551 0.649 RESID 49 (L): HA 3.580 3.580 3.998 -0.418 RESID 49 (L): C 179.800 179.800 178.346 1.454 RESID 49 (L): CA 58.700 58.700 57.861 0.839 RESID 49 (L): CB 41.300 41.300 41.245 0.055 RESID 49 (L): H 8.260 8.260 8.411 -0.151 RESID 50 (E): N 120.400 120.400 117.544 2.856 RESID 50 (E): HA 4.040 4.040 3.930 0.110 RESID 50 (E): C 178.900 178.900 178.777 0.123 RESID 50 (E): CA 59.200 59.200 59.737 -0.537 RESID 50 (E): CB 29.200 29.200 29.498 -0.298 RESID 50 (E): H 8.120 8.120 8.365 -0.245 RESID 51 (E): N 118.500 118.500 119.525 -1.025 RESID 51 (E): HA 4.050 4.050 4.153 -0.103 RESID 51 (E): C 178.800 178.800 178.215 0.585 RESID 51 (E): CA 59.200 59.200 58.861 0.339 RESID 51 (E): CB 30.300 30.300 29.576 0.724 RESID 51 (E): H 8.200 8.200 8.162 0.038 RESID 52 (T): N 104.700 104.700 110.636 -5.936 RESID 52 (T): HA 4.090 4.090 4.303 -0.213 RESID 52 (T): C 175.400 175.400 174.575 0.825 RESID 52 (T): CA 63.100 63.100 62.780 0.320 RESID 52 (T): CB 71.800 71.800 69.832 1.968 RESID 52 (T): H 7.840 7.840 7.998 -0.158 RESID 53 (R): N 114.400 114.400 118.235 -3.835 RESID 53 (R): HA 4.110 4.110 3.959 0.151 RESID 53 (R): C 177.200 177.200 176.454 0.746 RESID 53 (R): CA 57.300 57.300 56.640 0.660 RESID 53 (R): CB 27.500 27.500 27.141 0.359 RESID 53 (R): H 7.680 7.680 7.384 0.296 RESID 54 (L): N 117.200 117.200 120.429 -3.229 RESID 54 (L): HA 3.810 3.810 4.119 -0.309 RESID 54 (L): C 178.200 178.200 178.028 0.172 RESID 54 (L): CA 58.700 58.700 58.078 0.622 RESID 54 (L): CB 43.400 43.400 41.592 1.808 RESID 54 (L): H 7.460 7.460 7.466 -0.006 RESID 55 (G): N 105.900 105.900 105.551 0.349 RESID 55 (G): C 175.500 175.500 175.488 0.012 RESID 55 (G): CA 47.200 47.200 47.300 -0.100 RESID 55 (G): H 8.650 8.650 8.035 0.615 RESID 56 (K): N 123.300 123.300 120.962 2.338 RESID 56 (K): HA 4.110 4.110 4.005 0.105 RESID 56 (K): C 178.300 178.300 177.970 0.330 RESID 56 (K): CA 59.200 59.200 58.310 0.890 RESID 56 (K): CB 32.500 32.500 31.653 0.847 RESID 56 (K): H 7.210 7.210 7.938 -0.728 RESID 57 (L): N 117.700 117.700 119.288 -1.588 RESID 57 (L): HA 4.180 4.180 4.130 0.050 RESID 57 (L): C 179.600 179.600 178.464 1.136 RESID 57 (L): CA 57.700 57.700 57.734 -0.034 RESID 57 (L): CB 43.400 43.400 42.319 1.081 RESID 57 (L): H 7.900 7.900 7.762 0.138 RESID 58 (I): N 116.600 116.600 119.368 -2.768 RESID 58 (I): HA 3.680 3.680 3.707 -0.027 RESID 58 (I): C 177.900 177.900 177.617 0.283 RESID 58 (I): CA 63.100 63.100 64.104 -1.004 RESID 58 (I): CB 35.800 35.800 36.809 -1.010 RESID 58 (I): H 8.640 8.640 7.813 0.827 RESID 59 (N): N 119.600 119.600 117.148 2.452 RESID 59 (N): HA 4.370 4.370 4.508 -0.138 RESID 59 (N): C 176.700 176.700 175.216 1.484 RESID 59 (N): CA 57.000 57.000 55.665 1.335 RESID 59 (N): CB 38.500 38.500 38.334 0.166 RESID 59 (N): H 8.120 8.120 8.372 -0.252 RESID 60 (D): N 119.600 119.600 118.546 1.054 RESID 60 (D): HA 4.380 4.380 4.770 -0.390 RESID 60 (D): C 179.400 179.400 177.694 1.706 RESID 60 (D): CA 57.600 57.600 56.666 0.934 RESID 60 (D): CB 39.600 39.600 42.537 -2.937 RESID 60 (D): H 8.490 8.490 7.498 0.992 RESID 61 (V): N 118.700 118.700 122.919 -4.219 RESID 61 (V): HA 3.750 3.750 3.794 -0.044 RESID 61 (V): C 179.000 179.000 176.722 2.278 RESID 61 (V): CA 65.800 65.800 65.255 0.545 RESID 61 (V): CB 32.500 32.500 32.213 0.287 RESID 61 (V): H 7.930 7.930 8.291 -0.361 RESID 62 (R): N 120.900 120.900 116.609 4.291 RESID 62 (R): HA 3.650 3.650 4.132 -0.482 RESID 62 (R): C 177.100 177.100 176.920 0.180 RESID 62 (R): CA 59.200 59.200 58.199 1.001 RESID 62 (R): CB 29.800 29.800 29.914 -0.114 RESID 62 (R): H 8.620 8.620 7.779 0.841 RESID 63 (K): N 115.700 115.700 118.608 -2.908 RESID 63 (K): HA 3.930 3.930 4.380 -0.450 RESID 63 (K): C 177.600 177.600 177.973 -0.373 RESID 63 (K): CA 59.200 59.200 57.361 1.839 RESID 63 (K): CB 33.000 33.000 32.381 0.619 RESID 63 (K): H 7.940 7.940 7.751 0.189 RESID 64 (K): N 115.300 115.300 119.619 -4.319 RESID 64 (K): HA 4.430 4.430 4.226 0.204 RESID 64 (K): C 176.900 176.900 176.974 -0.074 RESID 64 (K): CA 55.400 55.400 58.172 -2.772 RESID 64 (K): CB 34.100 34.100 33.446 0.654 RESID 64 (K): H 7.130 7.130 7.864 -0.734 RESID 65 (T): N 113.500 113.500 111.923 1.577 RESID 65 (T): HA 4.520 4.520 4.572 -0.052 RESID 65 (T): C 173.200 173.200 172.820 0.380 RESID 65 (T): CA 62.000 62.000 61.103 0.897 RESID 65 (T): CB 69.600 69.600 70.384 -0.784 RESID 65 (T): H 7.250 7.250 7.695 -0.445 RESID 66 (K): N 125.700 125.700 121.270 4.430 RESID 66 (K): HA 4.510 4.510 4.533 -0.023 RESID 66 (K): C 175.900 175.900 175.449 0.451 RESID 66 (K): CA 55.400 55.400 55.209 0.191 RESID 66 (K): CB 32.000 32.000 32.235 -0.235 RESID 66 (K): H 8.500 8.500 8.394 0.106 RESID 67 (N): N 122.100 122.100 119.817 2.283 RESID 67 (N): HA 4.690 4.690 4.475 0.215 RESID 67 (N): C 174.400 174.400 176.073 -1.673 RESID 67 (N): CA 53.200 53.200 53.413 -0.213 RESID 67 (N): CB 39.000 39.000 38.603 0.397 RESID 67 (N): H 8.570 8.570 8.290 0.280 RESID 68 (E): N 128.400 128.400 123.947 4.453 RESID 68 (E): HA 3.990 3.990 3.988 0.002 RESID 68 (E): C 178.500 178.500 177.339 1.161 RESID 68 (E): CA 59.300 59.300 59.553 -0.253 RESID 68 (E): CB 29.800 29.800 29.610 0.190 RESID 68 (E): H 8.850 8.850 8.804 0.046 RESID 69 (E): N 120.300 120.300 117.956 2.344 RESID 69 (E): HA 4.030 4.030 4.326 -0.296 RESID 69 (E): C 179.000 179.000 178.059 0.941 RESID 69 (E): CA 59.200 59.200 57.910 1.290 RESID 69 (E): CB 29.200 29.200 29.780 -0.581 RESID 69 (E): H 8.190 8.190 8.376 -0.186 RESID 70 (L): N 121.300 121.300 122.016 -0.716 RESID 70 (L): HA 3.870 3.870 4.183 -0.313 RESID 70 (L): C 178.500 178.500 178.313 0.187 RESID 70 (L): CA 58.200 58.200 57.138 1.062 RESID 70 (L): CB 40.700 40.700 41.762 -1.062 RESID 70 (L): H 8.120 8.120 7.667 0.453 RESID 71 (A): N 121.000 121.000 120.634 0.366 RESID 71 (A): HA 3.740 3.740 3.867 -0.127 RESID 71 (A): C 180.100 180.100 178.577 1.523 RESID 71 (A): CA 56.500 56.500 55.699 0.801 RESID 71 (A): CB 17.700 17.700 18.438 -0.738 RESID 71 (A): H 8.330 8.330 8.757 -0.427 RESID 72 (K): N 118.200 118.200 115.338 2.862 RESID 72 (K): HA 3.960 3.960 4.297 -0.337 RESID 72 (K): C 179.800 179.800 178.797 1.003 RESID 72 (K): CA 59.800 59.800 57.965 1.835 RESID 72 (K): CB 32.500 32.500 32.308 0.192 RESID 72 (K): H 8.150 8.150 7.499 0.651 RESID 73 (R): N 120.600 120.600 120.571 0.029 RESID 73 (R): HA 3.990 3.990 4.142 -0.152 RESID 73 (R): C 180.100 180.100 178.351 1.749 RESID 73 (R): CA 59.300 59.300 59.042 0.258 RESID 73 (R): CB 32.000 32.000 30.316 1.684 RESID 73 (R): H 8.140 8.140 8.567 -0.427 RESID 74 (A): N 121.700 121.700 122.274 -0.574 RESID 74 (A): HA 3.780 3.780 4.113 -0.333 RESID 74 (A): C 178.100 178.100 179.396 -1.296 RESID 74 (A): CA 54.900 54.900 55.572 -0.672 RESID 74 (A): CB 17.200 17.200 18.255 -1.055 RESID 74 (A): H 8.970 8.970 8.273 0.697 RESID 75 (K): N 117.900 117.900 114.942 2.958 RESID 75 (K): HA 3.740 3.740 4.142 -0.402 RESID 75 (K): C 178.300 178.300 177.668 0.632 RESID 75 (K): CA 60.300 60.300 58.455 1.845 RESID 75 (K): CB 32.500 32.500 32.234 0.266 RESID 75 (K): H 8.200 8.200 7.889 0.311 RESID 76 (K): N 118.800 118.800 119.601 -0.801 RESID 76 (K): HA 3.890 3.890 4.287 -0.397 RESID 76 (K): C 179.200 179.200 178.059 1.141 RESID 76 (K): CA 59.800 59.800 58.060 1.740 RESID 76 (K): CB 32.400 32.400 33.226 -0.826 RESID 76 (K): H 7.630 7.630 7.390 0.240 RESID 77 (L): N 121.400 121.400 120.792 0.608 RESID 77 (L): HA 3.630 3.630 4.096 -0.466 RESID 77 (L): C 178.200 178.200 178.447 -0.247 RESID 77 (L): CA 57.600 57.600 56.087 1.513 RESID 77 (L): CB 41.800 41.800 42.495 -0.695 RESID 77 (L): H 7.430 7.430 8.247 -0.817 RESID 78 (L): N 117.600 117.600 120.072 -2.472 RESID 78 (L): HA 3.760 3.760 3.859 -0.099 RESID 78 (L): C 180.300 180.300 178.681 1.619 RESID 78 (L): CA 58.100 58.100 57.792 0.308 RESID 78 (L): CB 41.200 41.200 40.803 0.397 RESID 78 (L): H 7.960 7.960 7.780 0.180 RESID 79 (R): N 119.800 119.800 117.090 2.710 RESID 79 (R): HA 4.110 4.110 3.869 0.241 RESID 79 (R): C 179.500 179.500 178.378 1.122 RESID 79 (R): CA 59.200 59.200 58.826 0.374 RESID 79 (R): CB 29.700 29.700 29.435 0.265 RESID 79 (R): H 8.110 8.110 8.335 -0.225 RESID 80 (S): N 117.800 117.800 114.499 3.301 RESID 80 (S): HA 4.310 4.310 4.063 0.247 RESID 80 (S): C 177.000 177.000 175.072 1.928 RESID 80 (S): CA 61.500 61.500 60.159 1.341 RESID 80 (S): CB 62.500 62.500 62.774 -0.274 RESID 80 (S): H 7.870 7.870 7.155 0.715 RESID 81 (W): N 123.300 123.300 116.479 6.821 RESID 81 (W): HA 4.810 4.810 5.023 -0.213 RESID 81 (W): C 178.200 178.200 176.873 1.327 RESID 81 (W): CA 56.500 56.500 55.408 1.092 RESID 81 (W): CB 29.200 29.200 28.229 0.971 RESID 81 (W): H 8.010 8.010 6.973 1.037 RESID 82 (Q): N 120.400 120.400 122.382 -1.982 RESID 82 (Q): HA 4.080 4.080 4.028 0.052 RESID 82 (Q): C 177.600 177.600 177.094 0.506 RESID 82 (Q): CA 59.200 59.200 58.813 0.387 RESID 82 (Q): CB 28.200 28.200 28.145 0.055 RESID 82 (Q): H 8.080 8.080 7.598 0.482 RESID 83 (K): N 115.600 115.600 117.624 -2.024 RESID 83 (K): HA 4.220 4.220 4.155 0.065 RESID 83 (K): C 177.400 177.400 177.545 -0.145 RESID 83 (K): CA 57.600 57.600 58.290 -0.690 RESID 83 (K): CB 32.500 32.500 32.177 0.323 RESID 83 (K): H 7.770 7.770 8.074 -0.304 RESID 84 (L): N 117.900 117.900 117.592 0.308 RESID 84 (L): HA 4.280 4.280 4.482 -0.202 RESID 84 (L): C 177.500 177.500 177.509 -0.009 RESID 84 (L): CA 56.000 56.000 55.192 0.808 RESID 84 (L): CB 42.900 42.900 43.717 -0.817 RESID 84 (L): H 7.670 7.670 7.853 -0.183 RESID 85 (I): N 115.400 115.400 116.037 -0.637 RESID 85 (I): HA 4.130 4.130 4.502 -0.372 RESID 85 (I): C 175.100 175.100 175.459 -0.359 RESID 85 (I): CA 61.400 61.400 59.969 1.431 RESID 85 (I): CB 39.600 39.600 39.617 -0.017 RESID 85 (I): H 7.490 7.490 8.168 -0.678 N HA C CA CB H RESID 8 (S): 1.210 0.974 ----- -0.951 0.021 0.118 RESID 9 (P): ----- -0.026 -0.934 0.244 0.319 ----- RESID 10 (Q): -0.030 -0.355 -0.784 0.680 -0.268 -0.129 RESID 11 (Q): 0.468 -0.036 1.346 0.661 0.000 0.041 RESID 12 (I): 6.773 -0.319 0.044 1.449 0.301 0.213 RESID 13 (R): -1.950 -0.201 -0.274 0.648 -1.617 0.444 RESID 14 (D): 1.121 -0.201 1.779 1.984 -0.635 0.184 RESID 15 (R): 2.175 -0.506 2.346 2.758 -1.692 0.375 RESID 16 (L): 0.587 -0.355 0.561 0.274 -1.510 -0.131 RESID 17 (L): -3.510 -0.088 0.112 -0.301 0.513 0.165 RESID 18 (Q): -1.515 0.108 -0.558 -0.004 0.935 -0.837 RESID 19 (A): 1.102 0.259 -1.240 -1.153 2.755 0.580 RESID 20 (I): 1.969 0.530 -0.696 0.357 1.769 0.143 RESID 21 (D): 6.956 -0.095 ----- 1.204 -1.034 0.217 RESID 22 (P): ----- 0.067 0.548 2.036 0.125 ----- RESID 23 (Q): -3.380 0.162 -1.217 -2.759 -1.322 0.187 RESID 24 (S): 0.627 -0.915 -0.260 2.739 -3.912 -0.112 RESID 25 (N): -4.744 -0.409 0.835 -0.162 -1.460 0.818 RESID 26 (I): 4.329 -0.354 -0.249 2.127 -0.915 0.383 RESID 27 (R): 9.412 0.606 -0.214 -2.266 2.392 0.529 RESID 28 (N): -0.650 -0.010 -0.947 -0.322 -0.014 -0.868 RESID 29 (M): 3.194 0.007 0.218 -1.463 -1.351 0.227 RESID 30 (V): 3.152 -0.192 2.097 1.852 0.711 0.028 RESID 31 (A): -1.415 -0.067 1.022 -0.586 0.458 -0.646 RESID 32 (V): 0.146 -0.509 0.875 3.510 -1.306 0.256 RESID 33 (L): 0.048 -0.378 1.241 0.841 -0.931 0.621 RESID 34 (E): 2.203 -0.018 1.222 0.788 -0.011 0.275 RESID 35 (V): 4.191 -0.232 0.812 2.229 -1.355 0.570 RESID 36 (I): 0.307 -0.225 -0.496 0.378 -0.275 0.899 RESID 37 (S): 0.898 0.107 1.715 1.115 0.276 0.563 RESID 38 (S): 1.101 -0.261 0.747 2.059 -0.785 0.559 RESID 39 (L): -0.491 0.199 0.489 -0.707 0.976 -0.267 RESID 40 (E): 3.403 -0.364 0.676 0.463 0.645 -0.231 RESID 41 (K): 1.612 -0.213 -0.441 0.718 -0.329 -0.194 RESID 42 (Y): -4.124 0.103 ----- -0.551 0.219 -0.361 RESID 43 (P): ----- 0.303 -0.106 -0.426 -0.213 ----- RESID 44 (I): -1.174 0.266 -2.056 -1.577 2.942 0.356 RESID 45 (T): -3.143 -0.198 -0.284 -0.595 1.166 -0.818 RESID 46 (K): -3.683 -0.065 -0.440 0.603 0.751 0.062 RESID 47 (E): -0.216 -0.040 1.394 1.976 -0.663 0.281 RESID 48 (A): 1.296 -0.087 2.420 0.985 -0.588 0.400 RESID 49 (L): 0.649 -0.418 1.454 0.839 0.055 -0.151 RESID 50 (E): 2.856 0.110 0.123 -0.537 -0.298 -0.245 RESID 51 (E): -1.025 -0.103 0.585 0.339 0.724 0.038 RESID 52 (T): -5.936 -0.213 0.825 0.320 1.968 -0.158 RESID 53 (R): -3.835 0.151 0.746 0.660 0.359 0.296 RESID 54 (L): -3.229 -0.309 0.172 0.622 1.808 -0.006 RESID 55 (G): 0.349 ----- 0.012 -0.100 ----- 0.615 RESID 56 (K): 2.338 0.105 0.330 0.890 0.847 -0.728 RESID 57 (L): -1.588 0.050 1.136 -0.034 1.081 0.138 RESID 58 (I): -2.768 -0.027 0.283 -1.004 -1.010 0.827 RESID 59 (N): 2.452 -0.138 1.484 1.335 0.166 -0.252 RESID 60 (D): 1.054 -0.390 1.706 0.934 -2.937 0.992 RESID 61 (V): -4.219 -0.044 2.278 0.545 0.287 -0.361 RESID 62 (R): 4.291 -0.482 0.180 1.001 -0.114 0.841 RESID 63 (K): -2.908 -0.450 -0.373 1.839 0.619 0.189 RESID 64 (K): -4.319 0.204 -0.074 -2.772 0.654 -0.734 RESID 65 (T): 1.577 -0.052 0.380 0.897 -0.784 -0.445 RESID 66 (K): 4.430 -0.023 0.451 0.191 -0.235 0.106 RESID 67 (N): 2.283 0.215 -1.673 -0.213 0.397 0.280 RESID 68 (E): 4.453 0.002 1.161 -0.253 0.190 0.046 RESID 69 (E): 2.344 -0.296 0.941 1.290 -0.581 -0.186 RESID 70 (L): -0.716 -0.313 0.187 1.062 -1.062 0.453 RESID 71 (A): 0.366 -0.127 1.523 0.801 -0.738 -0.427 RESID 72 (K): 2.862 -0.337 1.003 1.835 0.192 0.651 RESID 73 (R): 0.029 -0.152 1.749 0.258 1.684 -0.427 RESID 74 (A): -0.574 -0.333 -1.296 -0.672 -1.055 0.697 RESID 75 (K): 2.958 -0.402 0.632 1.845 0.266 0.311 RESID 76 (K): -0.801 -0.397 1.141 1.740 -0.826 0.240 RESID 77 (L): 0.608 -0.466 -0.247 1.513 -0.695 -0.817 RESID 78 (L): -2.472 -0.099 1.619 0.308 0.397 0.180 RESID 79 (R): 2.710 0.241 1.122 0.374 0.265 -0.225 RESID 80 (S): 3.301 0.247 1.928 1.341 -0.274 0.715 RESID 81 (W): 6.821 -0.213 1.327 1.092 0.971 1.037 RESID 82 (Q): -1.982 0.052 0.506 0.387 0.055 0.482 RESID 83 (K): -2.024 0.065 -0.145 -0.690 0.323 -0.304 RESID 84 (L): 0.308 -0.202 -0.009 0.808 -0.817 -0.183 RESID 85 (I): -0.637 -0.372 -0.359 1.431 -0.017 -0.678 DATA CS_STAT_INFO N RMS: 2.993 ppm Count: 76 Average Difference: -0.517 +/- 2.968 ppm DATA CS_STAT_INFO HA RMS: 0.299 ppm Count: 80 Average Difference: 0.092 +/- 0.287 ppm DATA CS_STAT_INFO C RMS: 1.076 ppm Count: 76 Average Difference: -0.468 +/- 0.975 ppm DATA CS_STAT_INFO CA RMS: 1.285 ppm Count: 79 Average Difference: -0.520 +/- 1.182 ppm DATA CS_STAT_INFO CB RMS: 1.131 ppm Count: 78 Average Difference: 0.055 +/- 1.137 ppm DATA CS_STAT_INFO HN RMS: 0.473 ppm Count: 76 Average Difference: -0.103 +/- 0.464 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 7 (A): N 123.700 123.700 122.607 1.093 RESID 7 (A): HA 4.420 4.420 4.407 0.013 RESID 7 (A): C 176.700 176.700 175.391 1.309 RESID 7 (A): CA 51.600 51.600 51.865 -0.265 RESID 7 (A): CB 19.900 19.900 20.845 -0.945 RESID 7 (A): H 8.040 8.040 7.950 0.090 RESID 8 (S): N 117.100 117.100 116.318 0.782 RESID 8 (S): HA 4.750 4.750 4.227 0.523 RESID 8 (S): CA 56.000 56.000 56.717 -0.717 RESID 8 (S): CB 63.300 63.300 63.537 -0.237 RESID 8 (S): H 8.430 8.430 8.288 0.142 RESID 9 (P): HA 3.940 3.940 3.911 0.029 RESID 9 (P): C 177.400 177.400 178.329 -0.929 RESID 9 (P): CA 65.800 65.800 65.477 0.323 RESID 9 (P): CB 32.000 32.000 31.708 0.292 RESID 10 (Q): N 116.000 116.000 116.025 -0.025 RESID 10 (Q): HA 3.660 3.660 4.017 -0.357 RESID 10 (Q): C 177.500 177.500 178.398 -0.898 RESID 10 (Q): CA 60.300 60.300 59.366 0.934 RESID 10 (Q): CB 27.500 27.500 27.822 -0.322 RESID 10 (Q): H 8.350 8.350 8.425 -0.075 RESID 11 (Q): N 119.200 119.200 119.308 -0.108 RESID 11 (Q): HA 4.080 4.080 4.093 -0.013 RESID 11 (Q): C 179.600 179.600 178.290 1.310 RESID 11 (Q): CA 58.900 58.900 58.609 0.291 RESID 11 (Q): CB 28.600 28.600 28.417 0.183 RESID 11 (Q): H 7.680 7.680 7.716 -0.036 RESID 12 (I): N 121.300 121.300 115.233 6.067 RESID 12 (I): HA 3.530 3.530 3.817 -0.287 RESID 12 (I): C 177.200 177.200 177.181 0.019 RESID 12 (I): CA 65.300 65.300 63.991 1.309 RESID 12 (I): CB 37.400 37.400 36.989 0.411 RESID 12 (I): H 8.190 8.190 7.999 0.191 RESID 13 (R): N 120.200 120.200 122.164 -1.964 RESID 13 (R): HA 3.740 3.740 3.904 -0.164 RESID 13 (R): C 177.700 177.700 177.894 -0.194 RESID 13 (R): CA 60.300 60.300 59.974 0.326 RESID 13 (R): CB 28.200 28.200 29.967 -1.767 RESID 13 (R): H 8.320 8.320 7.981 0.339 RESID 14 (D): N 119.200 119.200 117.634 1.566 RESID 14 (D): HA 4.330 4.330 4.576 -0.246 RESID 14 (D): C 178.800 178.800 176.906 1.894 RESID 14 (D): CA 58.000 58.000 55.781 2.219 RESID 14 (D): CB 39.600 39.600 40.131 -0.531 RESID 14 (D): H 8.280 8.280 8.008 0.272 RESID 15 (R): N 120.400 120.400 118.772 1.628 RESID 15 (R): HA 3.970 3.970 4.396 -0.426 RESID 15 (R): C 179.300 179.300 177.874 1.426 RESID 15 (R): CA 59.200 59.200 57.340 1.860 RESID 15 (R): CB 30.000 30.000 31.738 -1.738 RESID 15 (R): H 7.980 7.980 7.489 0.491 RESID 16 (L): N 120.500 120.500 121.124 -0.624 RESID 16 (L): HA 3.970 3.970 4.176 -0.206 RESID 16 (L): C 178.500 178.500 178.225 0.275 RESID 16 (L): CA 58.100 58.100 58.324 -0.224 RESID 16 (L): CB 41.200 41.200 41.929 -0.729 RESID 16 (L): H 8.210 8.210 8.436 -0.226 RESID 17 (L): N 116.100 116.100 118.550 -2.450 RESID 17 (L): HA 4.000 4.000 4.072 -0.072 RESID 17 (L): C 179.400 179.400 178.941 0.459 RESID 17 (L): CA 57.600 57.600 57.608 -0.008 RESID 17 (L): CB 41.700 41.700 41.478 0.222 RESID 17 (L): H 8.310 8.310 8.421 -0.111 RESID 18 (Q): N 114.300 114.300 116.077 -1.777 RESID 18 (Q): HA 4.240 4.240 4.144 0.096 RESID 18 (Q): C 176.700 176.700 176.825 -0.125 RESID 18 (Q): CA 57.000 57.000 56.917 0.083 RESID 18 (Q): CB 28.800 28.800 28.099 0.700 RESID 18 (Q): H 7.460 7.460 7.738 -0.278 RESID 19 (A): N 120.800 120.800 119.943 0.857 RESID 19 (A): HA 4.490 4.490 4.265 0.225 RESID 19 (A): C 176.000 176.000 177.561 -1.561 RESID 19 (A): CA 52.600 52.600 53.505 -0.905 RESID 19 (A): CB 22.100 22.100 19.466 2.634 RESID 19 (A): H 7.770 7.770 7.688 0.082 RESID 20 (I): N 113.500 113.500 112.529 0.971 RESID 20 (I): HA 5.200 5.200 4.524 0.676 RESID 20 (I): C 173.600 173.600 174.026 -0.426 RESID 20 (I): CA 59.200 59.200 59.262 -0.062 RESID 20 (I): CB 41.800 41.800 39.852 1.948 RESID 20 (I): H 7.360 7.360 7.277 0.083 RESID 21 (D): N 122.500 122.500 119.448 3.052 RESID 21 (D): HA 4.980 4.980 5.007 -0.027 RESID 21 (D): CA 52.100 52.100 51.866 0.234 RESID 21 (D): CB 41.200 41.200 41.470 -0.270 RESID 21 (D): H 8.530 8.530 8.308 0.222 RESID 22 (P): HA 4.450 4.450 4.550 -0.100 RESID 22 (P): C 177.500 177.500 176.244 1.256 RESID 22 (P): CA 65.200 65.200 63.815 1.385 RESID 22 (P): CB 31.900 31.900 31.744 0.156 RESID 23 (Q): N 115.900 115.900 119.490 -3.590 RESID 23 (Q): HA 4.420 4.420 4.263 0.157 RESID 23 (Q): C 174.800 174.800 175.649 -0.849 RESID 23 (Q): CA 55.400 55.400 57.142 -1.742 RESID 23 (Q): CB 28.700 28.700 30.987 -2.287 RESID 23 (Q): H 7.950 7.950 7.941 0.009 RESID 24 (S): N 107.900 107.900 107.057 0.843 RESID 24 (S): HA 3.730 3.730 4.557 -0.827 RESID 24 (S): C 173.200 173.200 173.945 -0.745 RESID 24 (S): CA 60.300 60.300 57.605 2.695 RESID 24 (S): CB 60.300 60.300 64.147 -3.847 RESID 24 (S): H 8.270 8.270 8.146 0.124 RESID 25 (N): N 117.000 117.000 122.157 -5.157 RESID 25 (N): HA 4.530 4.530 4.740 -0.210 RESID 25 (N): C 175.600 175.600 174.682 0.918 RESID 25 (N): CA 52.800 52.800 54.038 -1.238 RESID 25 (N): CB 38.500 38.500 39.432 -0.932 RESID 25 (N): H 8.500 8.500 7.742 0.758 RESID 26 (I): N 122.400 122.400 118.145 4.255 RESID 26 (I): HA 3.820 3.820 4.166 -0.346 RESID 26 (I): C 176.400 176.400 176.945 -0.545 RESID 26 (I): CA 63.600 63.600 60.991 2.609 RESID 26 (I): CB 38.600 38.600 38.893 -0.293 RESID 26 (I): H 8.890 8.890 8.577 0.313 RESID 27 (R): N 127.600 127.600 118.075 9.525 RESID 27 (R): HA 4.530 4.530 3.872 0.658 RESID 27 (R): C 176.000 176.000 176.424 -0.424 RESID 27 (R): CA 56.500 56.500 58.957 -2.457 RESID 27 (R): CB 31.400 31.400 28.953 2.446 RESID 27 (R): H 9.070 9.070 8.443 0.627 RESID 28 (N): N 117.300 117.300 118.621 -1.321 RESID 28 (N): HA 4.930 4.930 4.960 -0.030 RESID 28 (N): C 174.300 174.300 175.107 -0.807 RESID 28 (N): CA 51.600 51.600 51.850 -0.250 RESID 28 (N): CB 39.000 39.000 38.520 0.480 RESID 28 (N): H 7.510 7.510 8.357 -0.847 RESID 29 (M): N 125.700 125.700 124.054 1.646 RESID 29 (M): HA 4.190 4.190 4.179 0.011 RESID 29 (M): C 177.300 177.300 176.731 0.569 RESID 29 (M): CA 57.600 57.600 59.049 -1.449 RESID 29 (M): CB 31.400 31.400 32.751 -1.351 RESID 29 (M): H 8.940 8.940 8.295 0.645 RESID 30 (V): N 118.600 118.600 117.957 0.643 RESID 30 (V): HA 3.520 3.520 3.732 -0.212 RESID 30 (V): C 178.800 178.800 176.895 1.905 RESID 30 (V): CA 66.900 66.900 64.848 2.052 RESID 30 (V): CB 31.500 31.500 31.594 -0.094 RESID 30 (V): H 7.910 7.910 7.789 0.121 RESID 31 (A): N 120.600 120.600 121.905 -1.305 RESID 31 (A): HA 4.130 4.130 4.219 -0.089 RESID 31 (A): C 180.300 180.300 179.326 0.974 RESID 31 (A): CA 54.300 54.300 55.211 -0.911 RESID 31 (A): CB 18.900 18.900 18.344 0.556 RESID 31 (A): H 7.270 7.270 7.930 -0.660 RESID 32 (V): N 117.900 117.900 117.577 0.323 RESID 32 (V): HA 3.380 3.380 3.938 -0.558 RESID 32 (V): C 177.700 177.700 176.605 1.095 RESID 32 (V): CA 67.700 67.700 64.204 3.496 RESID 32 (V): CB 30.900 30.900 31.632 -0.732 RESID 32 (V): H 7.640 7.640 7.504 0.136 RESID 33 (L): N 119.900 119.900 119.892 0.008 RESID 33 (L): HA 3.910 3.910 4.374 -0.464 RESID 33 (L): C 179.900 179.900 178.628 1.272 RESID 33 (L): CA 58.300 58.300 56.972 1.328 RESID 33 (L): CB 40.700 40.700 41.590 -0.890 RESID 33 (L): H 8.450 8.450 8.170 0.280 RESID 34 (E): N 121.200 121.200 120.738 0.462 RESID 34 (E): HA 4.060 4.060 4.052 0.008 RESID 34 (E): C 179.800 179.800 179.351 0.449 RESID 34 (E): CA 59.800 59.800 59.836 -0.036 RESID 34 (E): CB 29.300 29.300 29.255 0.045 RESID 34 (E): H 8.080 8.080 7.923 0.157 RESID 35 (V): N 122.400 122.400 120.438 1.962 RESID 35 (V): HA 3.600 3.600 3.811 -0.211 RESID 35 (V): C 177.900 177.900 177.047 0.853 RESID 35 (V): CA 67.100 67.100 66.086 1.014 RESID 35 (V): CB 30.900 30.900 31.756 -0.856 RESID 35 (V): H 8.060 8.060 7.541 0.519 RESID 36 (I): N 119.800 119.800 119.112 0.688 RESID 36 (I): HA 3.560 3.560 3.823 -0.263 RESID 36 (I): C 177.500 177.500 178.107 -0.607 RESID 36 (I): CA 64.200 64.200 63.979 0.221 RESID 36 (I): CB 36.300 36.300 36.703 -0.404 RESID 36 (I): H 8.420 8.420 7.205 1.215 RESID 37 (S): N 114.700 114.700 114.015 0.685 RESID 37 (S): HA 4.290 4.290 4.170 0.120 RESID 37 (S): C 177.300 177.300 175.195 2.105 RESID 37 (S): CA 61.900 61.900 60.531 1.369 RESID 37 (S): CB 63.100 63.100 62.712 0.388 RESID 37 (S): H 8.430 8.430 8.318 0.112 RESID 38 (S): N 117.200 117.200 115.535 1.665 RESID 38 (S): HA 4.290 4.290 4.578 -0.288 RESID 38 (S): C 176.700 176.700 176.281 0.419 RESID 38 (S): CA 62.500 62.500 60.724 1.776 RESID 38 (S): CB 63.100 63.100 64.558 -1.458 RESID 38 (S): H 8.200 8.200 7.538 0.662 RESID 39 (L): N 121.600 121.600 122.940 -1.340 RESID 39 (L): HA 4.370 4.370 4.391 -0.021 RESID 39 (L): C 178.700 178.700 178.461 0.239 RESID 39 (L): CA 57.100 57.100 57.007 0.093 RESID 39 (L): CB 42.800 42.800 41.808 0.992 RESID 39 (L): H 8.150 8.150 8.586 -0.436 RESID 40 (E): N 118.600 118.600 118.188 0.412 RESID 40 (E): HA 3.900 3.900 4.228 -0.328 RESID 40 (E): C 178.100 178.100 176.762 1.338 RESID 40 (E): CA 58.700 58.700 58.242 0.458 RESID 40 (E): CB 30.300 30.300 29.028 1.272 RESID 40 (E): H 8.190 8.190 8.247 -0.057 RESID 41 (K): N 116.300 116.300 116.242 0.058 RESID 41 (K): HA 4.230 4.230 4.458 -0.228 RESID 41 (K): C 175.800 175.800 175.715 0.085 RESID 41 (K): CA 56.600 56.600 55.503 1.097 RESID 41 (K): CB 33.600 33.600 32.396 1.204 RESID 41 (K): H 7.440 7.440 7.558 -0.118 RESID 42 (Y): N 121.400 121.400 123.682 -2.282 RESID 42 (Y): HA 4.860 4.860 4.827 0.033 RESID 42 (Y): CA 55.400 55.400 55.351 0.049 RESID 42 (Y): CB 39.600 39.600 40.608 -1.008 RESID 42 (Y): H 7.730 7.730 7.945 -0.215 RESID 43 (P): HA 4.760 4.760 4.640 0.120 RESID 43 (P): C 175.800 175.800 175.896 -0.096 RESID 43 (P): CA 62.500 62.500 62.724 -0.224 RESID 43 (P): CB 30.300 30.300 30.550 -0.250 RESID 44 (I): N 124.000 124.000 124.911 -0.911 RESID 44 (I): HA 4.470 4.470 4.089 0.381 RESID 44 (I): C 174.300 174.300 176.620 -2.320 RESID 44 (I): CA 60.300 60.300 61.433 -1.133 RESID 44 (I): CB 40.700 40.700 37.994 2.706 RESID 44 (I): H 8.200 8.200 7.845 0.355 RESID 45 (T): N 112.200 112.200 116.330 -4.130 RESID 45 (T): HA 4.530 4.530 4.629 -0.099 RESID 45 (T): C 175.100 175.100 175.378 -0.278 RESID 45 (T): CA 59.800 59.800 60.405 -0.605 RESID 45 (T): CB 72.300 72.300 70.621 1.679 RESID 45 (T): H 7.330 7.330 7.973 -0.643 RESID 46 (K): N 121.500 121.500 124.784 -3.284 RESID 46 (K): HA 3.740 3.740 3.816 -0.076 RESID 46 (K): C 178.200 178.200 178.537 -0.337 RESID 46 (K): CA 60.000 60.000 59.538 0.462 RESID 46 (K): CB 32.500 32.500 31.762 0.738 RESID 46 (K): H 9.090 9.090 8.898 0.192 RESID 47 (E): N 118.400 118.400 118.987 -0.587 RESID 47 (E): HA 4.020 4.020 4.049 -0.029 RESID 47 (E): C 179.000 179.000 177.445 1.555 RESID 47 (E): CA 60.800 60.800 59.006 1.794 RESID 47 (E): CB 28.700 28.700 29.336 -0.636 RESID 47 (E): H 9.010 9.010 8.691 0.319 RESID 48 (A): N 122.300 122.300 120.299 2.001 RESID 48 (A): HA 4.270 4.270 4.404 -0.134 RESID 48 (A): C 181.900 181.900 179.437 2.463 RESID 48 (A): CA 54.900 54.900 53.574 1.326 RESID 48 (A): CB 18.800 18.800 19.564 -0.763 RESID 48 (A): H 7.860 7.860 7.474 0.386 RESID 49 (L): N 122.200 122.200 121.899 0.301 RESID 49 (L): HA 3.580 3.580 4.053 -0.473 RESID 49 (L): C 179.800 179.800 178.380 1.420 RESID 49 (L): CA 58.700 58.700 57.553 1.147 RESID 49 (L): CB 41.300 41.300 41.415 -0.115 RESID 49 (L): H 8.260 8.260 8.103 0.157 RESID 50 (E): N 120.400 120.400 117.728 2.672 RESID 50 (E): HA 4.040 4.040 3.963 0.077 RESID 50 (E): C 178.900 178.900 178.471 0.429 RESID 50 (E): CA 59.200 59.200 59.582 -0.382 RESID 50 (E): CB 29.200 29.200 28.769 0.431 RESID 50 (E): H 8.120 8.120 8.396 -0.276 RESID 51 (E): N 118.500 118.500 119.411 -0.911 RESID 51 (E): HA 4.050 4.050 4.166 -0.116 RESID 51 (E): C 178.800 178.800 178.672 0.128 RESID 51 (E): CA 59.200 59.200 58.604 0.596 RESID 51 (E): CB 30.300 30.300 29.010 1.290 RESID 51 (E): H 8.200 8.200 8.315 -0.115 RESID 52 (T): N 104.700 104.700 111.693 -6.993 RESID 52 (T): HA 4.090 4.090 4.177 -0.087 RESID 52 (T): C 175.400 175.400 175.275 0.125 RESID 52 (T): CA 63.100 63.100 62.607 0.493 RESID 52 (T): CB 71.800 71.800 68.866 2.934 RESID 52 (T): H 7.840 7.840 8.136 -0.296 RESID 53 (R): N 114.400 114.400 118.380 -3.980 RESID 53 (R): HA 4.110 4.110 3.935 0.175 RESID 53 (R): C 177.200 177.200 176.623 0.577 RESID 53 (R): CA 57.300 57.300 57.109 0.191 RESID 53 (R): CB 27.500 27.500 27.846 -0.346 RESID 53 (R): H 7.680 7.680 7.310 0.370 RESID 54 (L): N 117.200 117.200 119.242 -2.042 RESID 54 (L): HA 3.810 3.810 4.043 -0.233 RESID 54 (L): C 178.200 178.200 178.280 -0.080 RESID 54 (L): CA 58.700 58.700 58.142 0.558 RESID 54 (L): CB 43.400 43.400 41.576 1.824 RESID 54 (L): H 7.460 7.460 7.452 0.008 RESID 55 (G): N 105.900 105.900 106.242 -0.342 RESID 55 (G): C 175.500 175.500 175.838 -0.338 RESID 55 (G): CA 47.200 47.200 47.175 0.025 RESID 55 (G): H 8.650 8.650 8.468 0.182 RESID 56 (K): N 123.300 123.300 121.278 2.022 RESID 56 (K): HA 4.110 4.110 4.053 0.057 RESID 56 (K): C 178.300 178.300 178.052 0.248 RESID 56 (K): CA 59.200 59.200 58.555 0.645 RESID 56 (K): CB 32.500 32.500 32.007 0.493 RESID 56 (K): H 7.210 7.210 8.039 -0.829 RESID 57 (L): N 117.700 117.700 120.500 -2.800 RESID 57 (L): HA 4.180 4.180 4.234 -0.054 RESID 57 (L): C 179.600 179.600 178.530 1.070 RESID 57 (L): CA 57.700 57.700 57.528 0.172 RESID 57 (L): CB 43.400 43.400 42.317 1.083 RESID 57 (L): H 7.900 7.900 7.463 0.437 RESID 58 (I): N 116.600 116.600 119.968 -3.368 RESID 58 (I): HA 3.680 3.680 3.664 0.016 RESID 58 (I): C 177.900 177.900 177.937 -0.037 RESID 58 (I): CA 63.100 63.100 64.335 -1.235 RESID 58 (I): CB 35.800 35.800 36.729 -0.929 RESID 58 (I): H 8.640 8.640 8.542 0.098 RESID 59 (N): N 119.600 119.600 117.702 1.898 RESID 59 (N): HA 4.370 4.370 4.480 -0.110 RESID 59 (N): C 176.700 176.700 176.731 -0.031 RESID 59 (N): CA 57.000 57.000 56.094 0.906 RESID 59 (N): CB 38.500 38.500 38.152 0.348 RESID 59 (N): H 8.120 8.120 8.543 -0.423 RESID 60 (D): N 119.600 119.600 119.868 -0.268 RESID 60 (D): HA 4.380 4.380 4.597 -0.217 RESID 60 (D): C 179.400 179.400 178.243 1.157 RESID 60 (D): CA 57.600 57.600 56.598 1.002 RESID 60 (D): CB 39.600 39.600 41.328 -1.728 RESID 60 (D): H 8.490 8.490 7.460 1.030 RESID 61 (V): N 118.700 118.700 121.618 -2.918 RESID 61 (V): HA 3.750 3.750 3.741 0.009 RESID 61 (V): C 179.000 179.000 177.203 1.797 RESID 61 (V): CA 65.800 65.800 65.295 0.505 RESID 61 (V): CB 32.500 32.500 31.764 0.736 RESID 61 (V): H 7.930 7.930 8.344 -0.414 RESID 62 (R): N 120.900 120.900 117.391 3.509 RESID 62 (R): HA 3.650 3.650 4.075 -0.425 RESID 62 (R): C 177.100 177.100 177.391 -0.291 RESID 62 (R): CA 59.200 59.200 58.742 0.458 RESID 62 (R): CB 29.800 29.800 30.023 -0.223 RESID 62 (R): H 8.620 8.620 7.832 0.788 RESID 63 (K): N 115.700 115.700 118.161 -2.461 RESID 63 (K): HA 3.930 3.930 4.229 -0.299 RESID 63 (K): C 177.600 177.600 178.064 -0.464 RESID 63 (K): CA 59.200 59.200 57.822 1.378 RESID 63 (K): CB 33.000 33.000 32.116 0.884 RESID 63 (K): H 7.940 7.940 7.546 0.394 RESID 64 (K): N 115.300 115.300 119.381 -4.081 RESID 64 (K): HA 4.430 4.430 4.200 0.230 RESID 64 (K): C 176.900 176.900 177.101 -0.201 RESID 64 (K): CA 55.400 55.400 58.136 -2.736 RESID 64 (K): CB 34.100 34.100 33.380 0.720 RESID 64 (K): H 7.130 7.130 7.740 -0.610 RESID 65 (T): N 113.500 113.500 112.198 1.302 RESID 65 (T): HA 4.520 4.520 4.535 -0.015 RESID 65 (T): C 173.200 173.200 173.108 0.092 RESID 65 (T): CA 62.000 62.000 60.798 1.202 RESID 65 (T): CB 69.600 69.600 70.316 -0.716 RESID 65 (T): H 7.250 7.250 7.636 -0.386 RESID 66 (K): N 125.700 125.700 123.424 2.276 RESID 66 (K): HA 4.510 4.510 4.466 0.044 RESID 66 (K): C 175.900 175.900 176.354 -0.454 RESID 66 (K): CA 55.400 55.400 55.456 -0.056 RESID 66 (K): CB 32.000 32.000 32.086 -0.086 RESID 66 (K): H 8.500 8.500 8.539 -0.039 RESID 67 (N): N 122.100 122.100 124.863 -2.763 RESID 67 (N): HA 4.690 4.690 4.501 0.189 RESID 67 (N): C 174.400 174.400 176.087 -1.687 RESID 67 (N): CA 53.200 53.200 54.197 -0.996 RESID 67 (N): CB 39.000 39.000 38.882 0.118 RESID 67 (N): H 8.570 8.570 8.970 -0.400 RESID 68 (E): N 128.400 128.400 118.863 9.537 RESID 68 (E): HA 3.990 3.990 4.002 -0.012 RESID 68 (E): C 178.500 178.500 176.303 2.197 RESID 68 (E): CA 59.300 59.300 58.981 0.319 RESID 68 (E): CB 29.800 29.800 28.530 1.270 RESID 68 (E): H 8.850 8.850 8.505 0.345 RESID 69 (E): N 120.300 120.300 117.537 2.763 RESID 69 (E): HA 4.030 4.030 4.421 -0.391 RESID 69 (E): C 179.000 179.000 177.410 1.590 RESID 69 (E): CA 59.200 59.200 56.925 2.275 RESID 69 (E): CB 29.200 29.200 30.646 -1.446 RESID 69 (E): H 8.190 8.190 8.082 0.108 RESID 70 (L): N 121.300 121.300 122.132 -0.832 RESID 70 (L): HA 3.870 3.870 4.049 -0.179 RESID 70 (L): C 178.500 178.500 177.915 0.585 RESID 70 (L): CA 58.200 58.200 57.480 0.720 RESID 70 (L): CB 40.700 40.700 41.800 -1.100 RESID 70 (L): H 8.120 8.120 7.909 0.211 RESID 71 (A): N 121.000 121.000 121.050 -0.050 RESID 71 (A): HA 3.740 3.740 3.865 -0.125 RESID 71 (A): C 180.100 180.100 178.234 1.866 RESID 71 (A): CA 56.500 56.500 55.123 1.377 RESID 71 (A): CB 17.700 17.700 18.603 -0.903 RESID 71 (A): H 8.330 8.330 8.485 -0.155 RESID 72 (K): N 118.200 118.200 114.575 3.625 RESID 72 (K): HA 3.960 3.960 4.438 -0.478 RESID 72 (K): C 179.800 179.800 178.326 1.474 RESID 72 (K): CA 59.800 59.800 57.538 2.263 RESID 72 (K): CB 32.500 32.500 32.460 0.040 RESID 72 (K): H 8.150 8.150 7.768 0.382 RESID 73 (R): N 120.600 120.600 121.447 -0.847 RESID 73 (R): HA 3.990 3.990 4.192 -0.202 RESID 73 (R): C 180.100 180.100 177.842 2.258 RESID 73 (R): CA 59.300 59.300 58.659 0.641 RESID 73 (R): CB 32.000 32.000 30.412 1.588 RESID 73 (R): H 8.140 8.140 8.434 -0.294 RESID 74 (A): N 121.700 121.700 122.180 -0.480 RESID 74 (A): HA 3.780 3.780 4.054 -0.274 RESID 74 (A): C 178.100 178.100 179.610 -1.510 RESID 74 (A): CA 54.900 54.900 55.489 -0.589 RESID 74 (A): CB 17.200 17.200 18.237 -1.037 RESID 74 (A): H 8.970 8.970 8.040 0.930 RESID 75 (K): N 117.900 117.900 117.323 0.577 RESID 75 (K): HA 3.740 3.740 4.111 -0.371 RESID 75 (K): C 178.300 178.300 178.778 -0.478 RESID 75 (K): CA 60.300 60.300 58.407 1.893 RESID 75 (K): CB 32.500 32.500 32.272 0.228 RESID 75 (K): H 8.200 8.200 7.511 0.689 RESID 76 (K): N 118.800 118.800 119.497 -0.697 RESID 76 (K): HA 3.890 3.890 3.949 -0.059 RESID 76 (K): C 179.200 179.200 178.116 1.084 RESID 76 (K): CA 59.800 59.800 59.147 0.653 RESID 76 (K): CB 32.400 32.400 32.391 0.009 RESID 76 (K): H 7.630 7.630 7.421 0.209 RESID 77 (L): N 121.400 121.400 118.487 2.913 RESID 77 (L): HA 3.630 3.630 4.095 -0.465 RESID 77 (L): C 178.200 178.200 178.410 -0.210 RESID 77 (L): CA 57.600 57.600 56.105 1.495 RESID 77 (L): CB 41.800 41.800 42.643 -0.843 RESID 77 (L): H 7.430 7.430 7.703 -0.273 RESID 78 (L): N 117.600 117.600 121.308 -3.708 RESID 78 (L): HA 3.760 3.760 3.660 0.100 RESID 78 (L): C 180.300 180.300 178.713 1.587 RESID 78 (L): CA 58.100 58.100 57.907 0.192 RESID 78 (L): CB 41.200 41.200 40.910 0.290 RESID 78 (L): H 7.960 7.960 8.376 -0.416 RESID 79 (R): N 119.800 119.800 117.719 2.081 RESID 79 (R): HA 4.110 4.110 3.840 0.270 RESID 79 (R): C 179.500 179.500 178.540 0.960 RESID 79 (R): CA 59.200 59.200 58.962 0.238 RESID 79 (R): CB 29.700 29.700 29.619 0.081 RESID 79 (R): H 8.110 8.110 8.042 0.068 RESID 80 (S): N 117.800 117.800 115.046 2.754 RESID 80 (S): HA 4.310 4.310 4.109 0.201 RESID 80 (S): C 177.000 177.000 175.084 1.916 RESID 80 (S): CA 61.500 61.500 60.445 1.055 RESID 80 (S): CB 62.500 62.500 62.939 -0.439 RESID 80 (S): H 7.870 7.870 7.305 0.565 RESID 81 (W): N 123.300 123.300 117.227 6.073 RESID 81 (W): HA 4.810 4.810 5.032 -0.222 RESID 81 (W): C 178.200 178.200 176.699 1.501 RESID 81 (W): CA 56.500 56.500 55.787 0.713 RESID 81 (W): CB 29.200 29.200 28.501 0.699 RESID 81 (W): H 8.010 8.010 7.169 0.841 RESID 82 (Q): N 120.400 120.400 121.932 -1.532 RESID 82 (Q): HA 4.080 4.080 4.051 0.029 RESID 82 (Q): C 177.600 177.600 176.298 1.302 RESID 82 (Q): CA 59.200 59.200 59.132 0.068 RESID 82 (Q): CB 28.200 28.200 28.532 -0.332 RESID 82 (Q): H 8.080 8.080 7.897 0.183 RESID 83 (K): N 115.600 115.600 116.188 -0.588 RESID 83 (K): HA 4.220 4.220 4.289 -0.069 RESID 83 (K): C 177.400 177.400 176.308 1.092 RESID 83 (K): CA 57.600 57.600 57.025 0.575 RESID 83 (K): CB 32.500 32.500 31.712 0.788 RESID 83 (K): H 7.770 7.770 8.255 -0.485 RESID 84 (L): N 117.900 117.900 118.321 -0.421 RESID 84 (L): HA 4.280 4.280 4.616 -0.336 RESID 84 (L): C 177.500 177.500 176.888 0.612 RESID 84 (L): CA 56.000 56.000 55.428 0.572 RESID 84 (L): CB 42.900 42.900 44.024 -1.124 RESID 84 (L): H 7.670 7.670 7.890 -0.220 RESID 85 (I): N 115.400 115.400 115.292 0.108 RESID 85 (I): HA 4.130 4.130 4.292 -0.162 RESID 85 (I): C 175.100 175.100 174.268 0.832 RESID 85 (I): CA 61.400 61.400 60.365 1.035 RESID 85 (I): CB 39.600 39.600 39.416 0.184 RESID 85 (I): H 7.490 7.490 7.966 -0.476 N HA C CA CB H RESID 8 (S): 0.782 0.523 ----- -0.717 -0.237 0.142 RESID 9 (P): ----- 0.029 -0.929 0.323 0.292 ----- RESID 10 (Q): -0.025 -0.357 -0.898 0.934 -0.322 -0.075 RESID 11 (Q): -0.108 -0.013 1.310 0.291 0.183 -0.036 RESID 12 (I): 6.067 -0.287 0.019 1.309 0.411 0.191 RESID 13 (R): -1.964 -0.164 -0.194 0.326 -1.767 0.339 RESID 14 (D): 1.566 -0.246 1.894 2.219 -0.531 0.272 RESID 15 (R): 1.628 -0.426 1.426 1.860 -1.738 0.491 RESID 16 (L): -0.624 -0.206 0.275 -0.224 -0.729 -0.226 RESID 17 (L): -2.450 -0.072 0.459 -0.008 0.222 -0.111 RESID 18 (Q): -1.777 0.096 -0.125 0.083 0.700 -0.278 RESID 19 (A): 0.857 0.225 -1.561 -0.905 2.634 0.082 RESID 20 (I): 0.971 0.676 -0.426 -0.062 1.948 0.083 RESID 21 (D): 3.052 -0.027 ----- 0.234 -0.270 0.222 RESID 22 (P): ----- -0.100 1.256 1.385 0.156 ----- RESID 23 (Q): -3.590 0.157 -0.849 -1.742 -2.287 0.009 RESID 24 (S): 0.843 -0.827 -0.745 2.695 -3.847 0.124 RESID 25 (N): -5.157 -0.210 0.918 -1.238 -0.932 0.758 RESID 26 (I): 4.255 -0.346 -0.545 2.609 -0.293 0.313 RESID 27 (R): 9.525 0.658 -0.424 -2.457 2.446 0.627 RESID 28 (N): -1.321 -0.030 -0.807 -0.250 0.480 -0.847 RESID 29 (M): 1.646 0.011 0.569 -1.449 -1.351 0.645 RESID 30 (V): 0.643 -0.212 1.905 2.052 -0.094 0.121 RESID 31 (A): -1.305 -0.089 0.974 -0.911 0.556 -0.660 RESID 32 (V): 0.323 -0.558 1.095 3.496 -0.732 0.136 RESID 33 (L): 0.008 -0.464 1.272 1.328 -0.890 0.280 RESID 34 (E): 0.462 0.008 0.449 -0.036 0.045 0.157 RESID 35 (V): 1.962 -0.211 0.853 1.014 -0.856 0.519 RESID 36 (I): 0.688 -0.263 -0.607 0.221 -0.404 1.215 RESID 37 (S): 0.685 0.120 2.105 1.369 0.388 0.112 RESID 38 (S): 1.665 -0.288 0.419 1.776 -1.458 0.662 RESID 39 (L): -1.340 -0.021 0.239 0.093 0.992 -0.436 RESID 40 (E): 0.412 -0.328 1.338 0.458 1.272 -0.057 RESID 41 (K): 0.058 -0.228 0.085 1.097 1.204 -0.118 RESID 42 (Y): -2.282 0.033 ----- 0.049 -1.008 -0.215 RESID 43 (P): ----- 0.120 -0.096 -0.224 -0.250 ----- RESID 44 (I): -0.911 0.381 -2.320 -1.133 2.706 0.355 RESID 45 (T): -4.130 -0.099 -0.278 -0.605 1.679 -0.643 RESID 46 (K): -3.284 -0.076 -0.337 0.462 0.738 0.192 RESID 47 (E): -0.587 -0.029 1.555 1.794 -0.636 0.319 RESID 48 (A): 2.001 -0.134 2.463 1.326 -0.763 0.386 RESID 49 (L): 0.301 -0.473 1.420 1.147 -0.115 0.157 RESID 50 (E): 2.672 0.077 0.429 -0.382 0.431 -0.276 RESID 51 (E): -0.911 -0.116 0.128 0.596 1.290 -0.115 RESID 52 (T): -6.993 -0.087 0.125 0.493 2.934 -0.296 RESID 53 (R): -3.980 0.175 0.577 0.191 -0.346 0.370 RESID 54 (L): -2.042 -0.233 -0.080 0.558 1.824 0.008 RESID 55 (G): -0.342 ----- -0.338 0.025 ----- 0.182 RESID 56 (K): 2.022 0.057 0.248 0.645 0.493 -0.829 RESID 57 (L): -2.800 -0.054 1.070 0.172 1.083 0.437 RESID 58 (I): -3.368 0.016 -0.037 -1.235 -0.929 0.098 RESID 59 (N): 1.898 -0.110 -0.031 0.906 0.348 -0.423 RESID 60 (D): -0.268 -0.217 1.157 1.002 -1.728 1.030 RESID 61 (V): -2.918 0.009 1.797 0.505 0.736 -0.414 RESID 62 (R): 3.509 -0.425 -0.291 0.458 -0.223 0.788 RESID 63 (K): -2.461 -0.299 -0.464 1.378 0.884 0.394 RESID 64 (K): -4.081 0.230 -0.201 -2.736 0.720 -0.610 RESID 65 (T): 1.302 -0.015 0.092 1.202 -0.716 -0.386 RESID 66 (K): 2.276 0.044 -0.454 -0.056 -0.086 -0.039 RESID 67 (N): -2.763 0.189 -1.687 -0.996 0.118 -0.400 RESID 68 (E): 9.537 -0.012 2.197 0.319 1.270 0.345 RESID 69 (E): 2.763 -0.391 1.590 2.275 -1.446 0.108 RESID 70 (L): -0.832 -0.179 0.585 0.720 -1.100 0.211 RESID 71 (A): -0.050 -0.125 1.866 1.377 -0.903 -0.155 RESID 72 (K): 3.625 -0.478 1.474 2.263 0.040 0.382 RESID 73 (R): -0.847 -0.202 2.258 0.641 1.588 -0.294 RESID 74 (A): -0.480 -0.274 -1.510 -0.589 -1.037 0.930 RESID 75 (K): 0.577 -0.371 -0.478 1.893 0.228 0.689 RESID 76 (K): -0.697 -0.059 1.084 0.653 0.009 0.209 RESID 77 (L): 2.913 -0.465 -0.210 1.495 -0.843 -0.273 RESID 78 (L): -3.708 0.100 1.587 0.192 0.290 -0.416 RESID 79 (R): 2.081 0.270 0.960 0.238 0.081 0.068 RESID 80 (S): 2.754 0.201 1.916 1.055 -0.439 0.565 RESID 81 (W): 6.073 -0.222 1.501 0.713 0.699 0.841 RESID 82 (Q): -1.532 0.029 1.302 0.068 -0.332 0.183 RESID 83 (K): -0.588 -0.069 1.092 0.575 0.788 -0.485 RESID 84 (L): -0.421 -0.336 0.612 0.572 -1.124 -0.220 RESID 85 (I): 0.108 -0.162 0.832 1.035 0.184 -0.476 DATA CS_STAT_INFO N RMS: 2.861 ppm Count: 76 Average Difference: -0.167 +/- 2.875 ppm DATA CS_STAT_INFO HA RMS: 0.271 ppm Count: 80 Average Difference: 0.084 +/- 0.259 ppm DATA CS_STAT_INFO C RMS: 1.120 ppm Count: 76 Average Difference: -0.463 +/- 1.027 ppm DATA CS_STAT_INFO CA RMS: 1.216 ppm Count: 79 Average Difference: -0.480 +/- 1.124 ppm DATA CS_STAT_INFO CB RMS: 1.160 ppm Count: 78 Average Difference: -0.018 +/- 1.167 ppm DATA CS_STAT_INFO HN RMS: 0.437 ppm Count: 76 Average Difference: -0.092 +/- 0.430 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 7 (A): N 123.700 123.700 122.659 1.041 RESID 7 (A): HA 4.420 4.420 4.433 -0.013 RESID 7 (A): C 176.700 176.700 175.371 1.329 RESID 7 (A): CA 51.600 51.600 51.596 0.004 RESID 7 (A): CB 19.900 19.900 20.884 -0.984 RESID 7 (A): H 8.040 8.040 7.919 0.121 RESID 8 (S): N 117.100 117.100 116.961 0.139 RESID 8 (S): HA 4.750 4.750 4.323 0.427 RESID 8 (S): CA 56.000 56.000 56.197 -0.197 RESID 8 (S): CB 63.300 63.300 63.381 -0.081 RESID 8 (S): H 8.430 8.430 8.341 0.089 RESID 9 (P): HA 3.940 3.940 3.882 0.058 RESID 9 (P): C 177.400 177.400 178.346 -0.946 RESID 9 (P): CA 65.800 65.800 65.505 0.295 RESID 9 (P): CB 32.000 32.000 31.618 0.382 RESID 10 (Q): N 116.000 116.000 116.440 -0.440 RESID 10 (Q): HA 3.660 3.660 3.967 -0.307 RESID 10 (Q): C 177.500 177.500 178.327 -0.827 RESID 10 (Q): CA 60.300 60.300 59.612 0.688 RESID 10 (Q): CB 27.500 27.500 27.945 -0.445 RESID 10 (Q): H 8.350 8.350 8.426 -0.076 RESID 11 (Q): N 119.200 119.200 118.459 0.741 RESID 11 (Q): HA 4.080 4.080 4.122 -0.042 RESID 11 (Q): C 179.600 179.600 178.333 1.267 RESID 11 (Q): CA 58.900 58.900 58.350 0.550 RESID 11 (Q): CB 28.600 28.600 28.779 -0.179 RESID 11 (Q): H 7.680 7.680 7.577 0.103 RESID 12 (I): N 121.300 121.300 114.855 6.445 RESID 12 (I): HA 3.530 3.530 3.849 -0.319 RESID 12 (I): C 177.200 177.200 177.332 -0.132 RESID 12 (I): CA 65.300 65.300 63.803 1.497 RESID 12 (I): CB 37.400 37.400 37.161 0.239 RESID 12 (I): H 8.190 8.190 7.821 0.369 RESID 13 (R): N 120.200 120.200 122.171 -1.971 RESID 13 (R): HA 3.740 3.740 3.892 -0.152 RESID 13 (R): C 177.700 177.700 177.761 -0.061 RESID 13 (R): CA 60.300 60.300 59.928 0.372 RESID 13 (R): CB 28.200 28.200 30.028 -1.828 RESID 13 (R): H 8.320 8.320 8.265 0.055 RESID 14 (D): N 119.200 119.200 117.871 1.329 RESID 14 (D): HA 4.330 4.330 4.562 -0.232 RESID 14 (D): C 178.800 178.800 176.673 2.127 RESID 14 (D): CA 58.000 58.000 55.809 2.191 RESID 14 (D): CB 39.600 39.600 39.987 -0.387 RESID 14 (D): H 8.280 8.280 7.994 0.286 RESID 15 (R): N 120.400 120.400 118.296 2.104 RESID 15 (R): HA 3.970 3.970 4.454 -0.484 RESID 15 (R): C 179.300 179.300 177.060 2.240 RESID 15 (R): CA 59.200 59.200 56.330 2.870 RESID 15 (R): CB 30.000 30.000 31.802 -1.802 RESID 15 (R): H 7.980 7.980 7.516 0.464 RESID 16 (L): N 120.500 120.500 120.605 -0.105 RESID 16 (L): HA 3.970 3.970 4.345 -0.375 RESID 16 (L): C 178.500 178.500 177.919 0.581 RESID 16 (L): CA 58.100 58.100 57.967 0.133 RESID 16 (L): CB 41.200 41.200 42.200 -1.000 RESID 16 (L): H 8.210 8.210 8.275 -0.065 RESID 17 (L): N 116.100 116.100 119.341 -3.241 RESID 17 (L): HA 4.000 4.000 4.075 -0.075 RESID 17 (L): C 179.400 179.400 179.162 0.238 RESID 17 (L): CA 57.600 57.600 57.880 -0.280 RESID 17 (L): CB 41.700 41.700 41.364 0.336 RESID 17 (L): H 8.310 8.310 8.402 -0.092 RESID 18 (Q): N 114.300 114.300 116.683 -2.383 RESID 18 (Q): HA 4.240 4.240 4.131 0.109 RESID 18 (Q): C 176.700 176.700 177.976 -1.276 RESID 18 (Q): CA 57.000 57.000 57.526 -0.526 RESID 18 (Q): CB 28.800 28.800 27.840 0.960 RESID 18 (Q): H 7.460 7.460 8.150 -0.690 RESID 19 (A): N 120.800 120.800 121.222 -0.422 RESID 19 (A): HA 4.490 4.490 4.205 0.285 RESID 19 (A): C 176.000 176.000 177.227 -1.227 RESID 19 (A): CA 52.600 52.600 54.032 -1.432 RESID 19 (A): CB 22.100 22.100 18.711 3.389 RESID 19 (A): H 7.770 7.770 7.691 0.079 RESID 20 (I): N 113.500 113.500 111.323 2.177 RESID 20 (I): HA 5.200 5.200 4.652 0.548 RESID 20 (I): C 173.600 173.600 174.529 -0.929 RESID 20 (I): CA 59.200 59.200 58.922 0.278 RESID 20 (I): CB 41.800 41.800 39.750 2.050 RESID 20 (I): H 7.360 7.360 7.108 0.252 RESID 21 (D): N 122.500 122.500 119.356 3.144 RESID 21 (D): HA 4.980 4.980 5.003 -0.023 RESID 21 (D): CA 52.100 52.100 52.287 -0.187 RESID 21 (D): CB 41.200 41.200 41.252 -0.052 RESID 21 (D): H 8.530 8.530 8.487 0.043 RESID 22 (P): HA 4.450 4.450 4.590 -0.140 RESID 22 (P): C 177.500 177.500 175.844 1.656 RESID 22 (P): CA 65.200 65.200 63.477 1.723 RESID 22 (P): CB 31.900 31.900 30.804 1.096 RESID 23 (Q): N 115.900 115.900 119.962 -4.062 RESID 23 (Q): HA 4.420 4.420 4.541 -0.121 RESID 23 (Q): C 174.800 174.800 175.561 -0.761 RESID 23 (Q): CA 55.400 55.400 56.331 -0.931 RESID 23 (Q): CB 28.700 28.700 30.905 -2.205 RESID 23 (Q): H 7.950 7.950 8.479 -0.529 RESID 24 (S): N 107.900 107.900 111.243 -3.343 RESID 24 (S): HA 3.730 3.730 4.601 -0.871 RESID 24 (S): C 173.200 173.200 174.088 -0.888 RESID 24 (S): CA 60.300 60.300 57.606 2.694 RESID 24 (S): CB 60.300 60.300 64.561 -4.261 RESID 24 (S): H 8.270 8.270 8.149 0.121 RESID 25 (N): N 117.000 117.000 121.458 -4.458 RESID 25 (N): HA 4.530 4.530 4.746 -0.216 RESID 25 (N): C 175.600 175.600 174.607 0.993 RESID 25 (N): CA 52.800 52.800 54.109 -1.309 RESID 25 (N): CB 38.500 38.500 39.587 -1.087 RESID 25 (N): H 8.500 8.500 7.503 0.997 RESID 26 (I): N 122.400 122.400 118.069 4.331 RESID 26 (I): HA 3.820 3.820 4.179 -0.359 RESID 26 (I): C 176.400 176.400 176.931 -0.531 RESID 26 (I): CA 63.600 63.600 61.065 2.535 RESID 26 (I): CB 38.600 38.600 38.723 -0.123 RESID 26 (I): H 8.890 8.890 8.584 0.306 RESID 27 (R): N 127.600 127.600 117.905 9.695 RESID 27 (R): HA 4.530 4.530 3.881 0.649 RESID 27 (R): C 176.000 176.000 176.246 -0.246 RESID 27 (R): CA 56.500 56.500 58.959 -2.459 RESID 27 (R): CB 31.400 31.400 28.929 2.471 RESID 27 (R): H 9.070 9.070 8.505 0.565 RESID 28 (N): N 117.300 117.300 118.296 -0.996 RESID 28 (N): HA 4.930 4.930 4.960 -0.030 RESID 28 (N): C 174.300 174.300 175.126 -0.826 RESID 28 (N): CA 51.600 51.600 51.979 -0.379 RESID 28 (N): CB 39.000 39.000 38.632 0.368 RESID 28 (N): H 7.510 7.510 8.376 -0.866 RESID 29 (M): N 125.700 125.700 122.779 2.921 RESID 29 (M): HA 4.190 4.190 4.156 0.034 RESID 29 (M): C 177.300 177.300 176.937 0.363 RESID 29 (M): CA 57.600 57.600 59.053 -1.452 RESID 29 (M): CB 31.400 31.400 32.767 -1.367 RESID 29 (M): H 8.940 8.940 8.533 0.407 RESID 30 (V): N 118.600 118.600 118.071 0.529 RESID 30 (V): HA 3.520 3.520 3.675 -0.155 RESID 30 (V): C 178.800 178.800 177.066 1.734 RESID 30 (V): CA 66.900 66.900 64.935 1.965 RESID 30 (V): CB 31.500 31.500 31.644 -0.144 RESID 30 (V): H 7.910 7.910 7.774 0.136 RESID 31 (A): N 120.600 120.600 121.831 -1.231 RESID 31 (A): HA 4.130 4.130 4.178 -0.048 RESID 31 (A): C 180.300 180.300 179.138 1.162 RESID 31 (A): CA 54.300 54.300 55.229 -0.929 RESID 31 (A): CB 18.900 18.900 18.323 0.577 RESID 31 (A): H 7.270 7.270 8.006 -0.736 RESID 32 (V): N 117.900 117.900 117.404 0.496 RESID 32 (V): HA 3.380 3.380 3.904 -0.524 RESID 32 (V): C 177.700 177.700 176.691 1.009 RESID 32 (V): CA 67.700 67.700 64.203 3.497 RESID 32 (V): CB 30.900 30.900 32.142 -1.242 RESID 32 (V): H 7.640 7.640 7.515 0.125 RESID 33 (L): N 119.900 119.900 119.461 0.439 RESID 33 (L): HA 3.910 3.910 4.357 -0.447 RESID 33 (L): C 179.900 179.900 178.377 1.523 RESID 33 (L): CA 58.300 58.300 56.957 1.343 RESID 33 (L): CB 40.700 40.700 41.923 -1.223 RESID 33 (L): H 8.450 8.450 8.005 0.445 RESID 34 (E): N 121.200 121.200 121.011 0.189 RESID 34 (E): HA 4.060 4.060 4.065 -0.005 RESID 34 (E): C 179.800 179.800 179.053 0.747 RESID 34 (E): CA 59.800 59.800 59.661 0.139 RESID 34 (E): CB 29.300 29.300 29.563 -0.263 RESID 34 (E): H 8.080 8.080 7.894 0.186 RESID 35 (V): N 122.400 122.400 121.054 1.346 RESID 35 (V): HA 3.600 3.600 3.776 -0.176 RESID 35 (V): C 177.900 177.900 177.052 0.848 RESID 35 (V): CA 67.100 67.100 66.265 0.835 RESID 35 (V): CB 30.900 30.900 31.781 -0.881 RESID 35 (V): H 8.060 8.060 7.536 0.524 RESID 36 (I): N 119.800 119.800 118.785 1.015 RESID 36 (I): HA 3.560 3.560 3.870 -0.310 RESID 36 (I): C 177.500 177.500 178.298 -0.798 RESID 36 (I): CA 64.200 64.200 64.252 -0.052 RESID 36 (I): CB 36.300 36.300 36.832 -0.532 RESID 36 (I): H 8.420 8.420 7.089 1.331 RESID 37 (S): N 114.700 114.700 113.132 1.568 RESID 37 (S): HA 4.290 4.290 4.149 0.141 RESID 37 (S): C 177.300 177.300 175.260 2.040 RESID 37 (S): CA 61.900 61.900 60.138 1.762 RESID 37 (S): CB 63.100 63.100 62.878 0.222 RESID 37 (S): H 8.430 8.430 8.422 0.008 RESID 38 (S): N 117.200 117.200 116.460 0.740 RESID 38 (S): HA 4.290 4.290 4.461 -0.171 RESID 38 (S): C 176.700 176.700 176.346 0.354 RESID 38 (S): CA 62.500 62.500 61.218 1.282 RESID 38 (S): CB 63.100 63.100 63.943 -0.843 RESID 38 (S): H 8.200 8.200 7.495 0.705 RESID 39 (L): N 121.600 121.600 122.652 -1.052 RESID 39 (L): HA 4.370 4.370 4.273 0.097 RESID 39 (L): C 178.700 178.700 178.740 -0.040 RESID 39 (L): CA 57.100 57.100 57.346 -0.246 RESID 39 (L): CB 42.800 42.800 41.669 1.131 RESID 39 (L): H 8.150 8.150 8.603 -0.453 RESID 40 (E): N 118.600 118.600 119.257 -0.657 RESID 40 (E): HA 3.900 3.900 4.308 -0.408 RESID 40 (E): C 178.100 178.100 176.930 1.170 RESID 40 (E): CA 58.700 58.700 58.448 0.252 RESID 40 (E): CB 30.300 30.300 29.106 1.194 RESID 40 (E): H 8.190 8.190 8.584 -0.394 RESID 41 (K): N 116.300 116.300 115.764 0.536 RESID 41 (K): HA 4.230 4.230 4.510 -0.280 RESID 41 (K): C 175.800 175.800 175.426 0.374 RESID 41 (K): CA 56.600 56.600 55.472 1.127 RESID 41 (K): CB 33.600 33.600 33.156 0.445 RESID 41 (K): H 7.440 7.440 7.659 -0.219 RESID 42 (Y): N 121.400 121.400 124.182 -2.782 RESID 42 (Y): HA 4.860 4.860 4.818 0.042 RESID 42 (Y): CA 55.400 55.400 55.305 0.095 RESID 42 (Y): CB 39.600 39.600 40.306 -0.706 RESID 42 (Y): H 7.730 7.730 7.860 -0.130 RESID 43 (P): HA 4.760 4.760 4.601 0.159 RESID 43 (P): C 175.800 175.800 175.639 0.161 RESID 43 (P): CA 62.500 62.500 62.355 0.145 RESID 43 (P): CB 30.300 30.300 30.620 -0.320 RESID 44 (I): N 124.000 124.000 124.318 -0.318 RESID 44 (I): HA 4.470 4.470 4.040 0.430 RESID 44 (I): C 174.300 174.300 176.336 -2.036 RESID 44 (I): CA 60.300 60.300 62.035 -1.735 RESID 44 (I): CB 40.700 40.700 37.572 3.128 RESID 44 (I): H 8.200 8.200 7.855 0.345 RESID 45 (T): N 112.200 112.200 115.384 -3.184 RESID 45 (T): HA 4.530 4.530 4.619 -0.089 RESID 45 (T): C 175.100 175.100 175.266 -0.166 RESID 45 (T): CA 59.800 59.800 60.137 -0.337 RESID 45 (T): CB 72.300 72.300 71.471 0.829 RESID 45 (T): H 7.330 7.330 8.037 -0.707 RESID 46 (K): N 121.500 121.500 124.522 -3.022 RESID 46 (K): HA 3.740 3.740 3.845 -0.105 RESID 46 (K): C 178.200 178.200 178.487 -0.287 RESID 46 (K): CA 60.000 60.000 59.612 0.388 RESID 46 (K): CB 32.500 32.500 31.746 0.754 RESID 46 (K): H 9.090 9.090 8.897 0.193 RESID 47 (E): N 118.400 118.400 119.259 -0.859 RESID 47 (E): HA 4.020 4.020 4.073 -0.053 RESID 47 (E): C 179.000 179.000 177.438 1.562 RESID 47 (E): CA 60.800 60.800 58.603 2.197 RESID 47 (E): CB 28.700 28.700 29.360 -0.659 RESID 47 (E): H 9.010 9.010 8.725 0.285 RESID 48 (A): N 122.300 122.300 120.928 1.372 RESID 48 (A): HA 4.270 4.270 4.173 0.097 RESID 48 (A): C 181.900 181.900 179.167 2.733 RESID 48 (A): CA 54.900 54.900 54.150 0.750 RESID 48 (A): CB 18.800 18.800 19.699 -0.899 RESID 48 (A): H 7.860 7.860 7.618 0.242 RESID 49 (L): N 122.200 122.200 121.743 0.457 RESID 49 (L): HA 3.580 3.580 4.064 -0.484 RESID 49 (L): C 179.800 179.800 178.254 1.546 RESID 49 (L): CA 58.700 58.700 57.632 1.068 RESID 49 (L): CB 41.300 41.300 41.519 -0.219 RESID 49 (L): H 8.260 8.260 8.208 0.052 RESID 50 (E): N 120.400 120.400 116.746 3.654 RESID 50 (E): HA 4.040 4.040 4.068 -0.028 RESID 50 (E): C 178.900 178.900 178.023 0.877 RESID 50 (E): CA 59.200 59.200 58.772 0.428 RESID 50 (E): CB 29.200 29.200 29.342 -0.142 RESID 50 (E): H 8.120 8.120 8.301 -0.181 RESID 51 (E): N 118.500 118.500 118.016 0.484 RESID 51 (E): HA 4.050 4.050 4.280 -0.230 RESID 51 (E): C 178.800 178.800 177.853 0.947 RESID 51 (E): CA 59.200 59.200 57.972 1.228 RESID 51 (E): CB 30.300 30.300 30.068 0.232 RESID 51 (E): H 8.200 8.200 7.605 0.595 RESID 52 (T): N 104.700 104.700 111.853 -7.153 RESID 52 (T): HA 4.090 4.090 4.343 -0.253 RESID 52 (T): C 175.400 175.400 175.231 0.169 RESID 52 (T): CA 63.100 63.100 62.094 1.006 RESID 52 (T): CB 71.800 71.800 69.232 2.568 RESID 52 (T): H 7.840 7.840 8.150 -0.310 RESID 53 (R): N 114.400 114.400 119.646 -5.246 RESID 53 (R): HA 4.110 4.110 3.953 0.157 RESID 53 (R): C 177.200 177.200 175.777 1.423 RESID 53 (R): CA 57.300 57.300 57.013 0.287 RESID 53 (R): CB 27.500 27.500 27.986 -0.486 RESID 53 (R): H 7.680 7.680 7.841 -0.161 RESID 54 (L): N 117.200 117.200 119.586 -2.386 RESID 54 (L): HA 3.810 3.810 4.229 -0.419 RESID 54 (L): C 178.200 178.200 177.706 0.494 RESID 54 (L): CA 58.700 58.700 57.508 1.192 RESID 54 (L): CB 43.400 43.400 41.685 1.715 RESID 54 (L): H 7.460 7.460 7.423 0.037 RESID 55 (G): N 105.900 105.900 106.501 -0.601 RESID 55 (G): C 175.500 175.500 175.670 -0.170 RESID 55 (G): CA 47.200 47.200 47.153 0.047 RESID 55 (G): H 8.650 8.650 8.141 0.509 RESID 56 (K): N 123.300 123.300 121.711 1.589 RESID 56 (K): HA 4.110 4.110 4.085 0.025 RESID 56 (K): C 178.300 178.300 178.529 -0.229 RESID 56 (K): CA 59.200 59.200 58.894 0.306 RESID 56 (K): CB 32.500 32.500 32.318 0.182 RESID 56 (K): H 7.210 7.210 7.849 -0.639 RESID 57 (L): N 117.700 117.700 120.940 -3.240 RESID 57 (L): HA 4.180 4.180 4.117 0.063 RESID 57 (L): C 179.600 179.600 178.752 0.848 RESID 57 (L): CA 57.700 57.700 57.587 0.113 RESID 57 (L): CB 43.400 43.400 41.958 1.442 RESID 57 (L): H 7.900 7.900 7.405 0.495 RESID 58 (I): N 116.600 116.600 119.644 -3.044 RESID 58 (I): HA 3.680 3.680 3.671 0.009 RESID 58 (I): C 177.900 177.900 178.437 -0.537 RESID 58 (I): CA 63.100 63.100 64.499 -1.399 RESID 58 (I): CB 35.800 35.800 36.509 -0.709 RESID 58 (I): H 8.640 8.640 7.891 0.749 RESID 59 (N): N 119.600 119.600 117.991 1.609 RESID 59 (N): HA 4.370 4.370 4.467 -0.097 RESID 59 (N): C 176.700 176.700 176.695 0.005 RESID 59 (N): CA 57.000 57.000 56.235 0.765 RESID 59 (N): CB 38.500 38.500 38.271 0.229 RESID 59 (N): H 8.120 8.120 8.562 -0.442 RESID 60 (D): N 119.600 119.600 118.590 1.010 RESID 60 (D): HA 4.380 4.380 4.650 -0.270 RESID 60 (D): C 179.400 179.400 178.110 1.290 RESID 60 (D): CA 57.600 57.600 56.894 0.706 RESID 60 (D): CB 39.600 39.600 41.990 -2.390 RESID 60 (D): H 8.490 8.490 7.461 1.029 RESID 61 (V): N 118.700 118.700 122.206 -3.506 RESID 61 (V): HA 3.750 3.750 3.771 -0.021 RESID 61 (V): C 179.000 179.000 176.876 2.124 RESID 61 (V): CA 65.800 65.800 64.910 0.890 RESID 61 (V): CB 32.500 32.500 32.095 0.405 RESID 61 (V): H 7.930 7.930 8.107 -0.177 RESID 62 (R): N 120.900 120.900 116.653 4.247 RESID 62 (R): HA 3.650 3.650 4.130 -0.480 RESID 62 (R): C 177.100 177.100 176.816 0.284 RESID 62 (R): CA 59.200 59.200 58.306 0.894 RESID 62 (R): CB 29.800 29.800 29.976 -0.176 RESID 62 (R): H 8.620 8.620 7.662 0.958 RESID 63 (K): N 115.700 115.700 118.059 -2.359 RESID 63 (K): HA 3.930 3.930 4.281 -0.351 RESID 63 (K): C 177.600 177.600 177.927 -0.327 RESID 63 (K): CA 59.200 59.200 57.575 1.625 RESID 63 (K): CB 33.000 33.000 32.276 0.724 RESID 63 (K): H 7.940 7.940 7.543 0.397 RESID 64 (K): N 115.300 115.300 119.536 -4.236 RESID 64 (K): HA 4.430 4.430 4.136 0.294 RESID 64 (K): C 176.900 176.900 177.563 -0.663 RESID 64 (K): CA 55.400 55.400 58.272 -2.872 RESID 64 (K): CB 34.100 34.100 33.098 1.002 RESID 64 (K): H 7.130 7.130 8.043 -0.913 RESID 65 (T): N 113.500 113.500 114.108 -0.608 RESID 65 (T): HA 4.520 4.520 4.503 0.017 RESID 65 (T): C 173.200 173.200 173.311 -0.111 RESID 65 (T): CA 62.000 62.000 60.346 1.654 RESID 65 (T): CB 69.600 69.600 70.825 -1.224 RESID 65 (T): H 7.250 7.250 7.873 -0.623 RESID 66 (K): N 125.700 125.700 123.515 2.185 RESID 66 (K): HA 4.510 4.510 4.406 0.104 RESID 66 (K): C 175.900 175.900 175.410 0.490 RESID 66 (K): CA 55.400 55.400 55.225 0.175 RESID 66 (K): CB 32.000 32.000 32.349 -0.349 RESID 66 (K): H 8.500 8.500 8.462 0.038 RESID 67 (N): N 122.100 122.100 124.525 -2.425 RESID 67 (N): HA 4.690 4.690 4.598 0.092 RESID 67 (N): C 174.400 174.400 175.650 -1.250 RESID 67 (N): CA 53.200 53.200 53.763 -0.563 RESID 67 (N): CB 39.000 39.000 39.453 -0.453 RESID 67 (N): H 8.570 8.570 8.813 -0.243 RESID 68 (E): N 128.400 128.400 119.133 9.267 RESID 68 (E): HA 3.990 3.990 4.283 -0.293 RESID 68 (E): C 178.500 178.500 176.085 2.415 RESID 68 (E): CA 59.300 59.300 58.385 0.915 RESID 68 (E): CB 29.800 29.800 30.083 -0.283 RESID 68 (E): H 8.850 8.850 8.430 0.420 RESID 69 (E): N 120.300 120.300 116.555 3.745 RESID 69 (E): HA 4.030 4.030 4.398 -0.368 RESID 69 (E): C 179.000 179.000 177.237 1.763 RESID 69 (E): CA 59.200 59.200 57.438 1.762 RESID 69 (E): CB 29.200 29.200 30.444 -1.244 RESID 69 (E): H 8.190 8.190 8.261 -0.071 RESID 70 (L): N 121.300 121.300 121.974 -0.674 RESID 70 (L): HA 3.870 3.870 4.110 -0.240 RESID 70 (L): C 178.500 178.500 177.957 0.543 RESID 70 (L): CA 58.200 58.200 57.389 0.811 RESID 70 (L): CB 40.700 40.700 41.689 -0.989 RESID 70 (L): H 8.120 8.120 8.483 -0.363 RESID 71 (A): N 121.000 121.000 120.294 0.706 RESID 71 (A): HA 3.740 3.740 3.918 -0.178 RESID 71 (A): C 180.100 180.100 178.430 1.670 RESID 71 (A): CA 56.500 56.500 55.187 1.313 RESID 71 (A): CB 17.700 17.700 18.528 -0.828 RESID 71 (A): H 8.330 8.330 8.575 -0.245 RESID 72 (K): N 118.200 118.200 116.072 2.128 RESID 72 (K): HA 3.960 3.960 4.356 -0.396 RESID 72 (K): C 179.800 179.800 178.492 1.308 RESID 72 (K): CA 59.800 59.800 57.920 1.880 RESID 72 (K): CB 32.500 32.500 32.203 0.297 RESID 72 (K): H 8.150 8.150 7.583 0.567 RESID 73 (R): N 120.600 120.600 121.042 -0.442 RESID 73 (R): HA 3.990 3.990 4.103 -0.113 RESID 73 (R): C 180.100 180.100 178.175 1.925 RESID 73 (R): CA 59.300 59.300 58.791 0.509 RESID 73 (R): CB 32.000 32.000 30.356 1.644 RESID 73 (R): H 8.140 8.140 8.464 -0.324 RESID 74 (A): N 121.700 121.700 122.087 -0.387 RESID 74 (A): HA 3.780 3.780 4.091 -0.311 RESID 74 (A): C 178.100 178.100 179.201 -1.101 RESID 74 (A): CA 54.900 54.900 55.317 -0.417 RESID 74 (A): CB 17.200 17.200 18.272 -1.072 RESID 74 (A): H 8.970 8.970 8.114 0.856 RESID 75 (K): N 117.900 117.900 118.025 -0.125 RESID 75 (K): HA 3.740 3.740 4.120 -0.380 RESID 75 (K): C 178.300 178.300 178.206 0.094 RESID 75 (K): CA 60.300 60.300 58.072 2.228 RESID 75 (K): CB 32.500 32.500 32.257 0.243 RESID 75 (K): H 8.200 8.200 7.751 0.449 RESID 76 (K): N 118.800 118.800 117.301 1.499 RESID 76 (K): HA 3.890 3.890 4.392 -0.502 RESID 76 (K): C 179.200 179.200 176.941 2.259 RESID 76 (K): CA 59.800 59.800 57.085 2.715 RESID 76 (K): CB 32.400 32.400 33.367 -0.967 RESID 76 (K): H 7.630 7.630 7.639 -0.009 RESID 77 (L): N 121.400 121.400 121.663 -0.263 RESID 77 (L): HA 3.630 3.630 4.195 -0.565 RESID 77 (L): C 178.200 178.200 177.877 0.323 RESID 77 (L): CA 57.600 57.600 56.653 0.947 RESID 77 (L): CB 41.800 41.800 42.336 -0.536 RESID 77 (L): H 7.430 7.430 7.700 -0.270 RESID 78 (L): N 117.600 117.600 120.718 -3.118 RESID 78 (L): HA 3.760 3.760 3.647 0.113 RESID 78 (L): C 180.300 180.300 178.131 2.169 RESID 78 (L): CA 58.100 58.100 58.332 -0.232 RESID 78 (L): CB 41.200 41.200 41.338 -0.138 RESID 78 (L): H 7.960 7.960 8.570 -0.610 RESID 79 (R): N 119.800 119.800 117.097 2.703 RESID 79 (R): HA 4.110 4.110 3.819 0.291 RESID 79 (R): C 179.500 179.500 177.956 1.544 RESID 79 (R): CA 59.200 59.200 58.123 1.077 RESID 79 (R): CB 29.700 29.700 28.542 1.158 RESID 79 (R): H 8.110 8.110 8.164 -0.054 RESID 80 (S): N 117.800 117.800 114.039 3.761 RESID 80 (S): HA 4.310 4.310 4.085 0.225 RESID 80 (S): C 177.000 177.000 174.988 2.012 RESID 80 (S): CA 61.500 61.500 59.607 1.893 RESID 80 (S): CB 62.500 62.500 62.805 -0.305 RESID 80 (S): H 7.870 7.870 7.487 0.383 RESID 81 (W): N 123.300 123.300 116.502 6.798 RESID 81 (W): HA 4.810 4.810 5.007 -0.197 RESID 81 (W): C 178.200 178.200 177.328 0.872 RESID 81 (W): CA 56.500 56.500 55.538 0.962 RESID 81 (W): CB 29.200 29.200 29.312 -0.112 RESID 81 (W): H 8.010 8.010 7.009 1.001 RESID 82 (Q): N 120.400 120.400 122.772 -2.372 RESID 82 (Q): HA 4.080 4.080 4.072 0.008 RESID 82 (Q): C 177.600 177.600 176.348 1.252 RESID 82 (Q): CA 59.200 59.200 58.946 0.255 RESID 82 (Q): CB 28.200 28.200 28.599 -0.400 RESID 82 (Q): H 8.080 8.080 7.555 0.525 RESID 83 (K): N 115.600 115.600 116.198 -0.598 RESID 83 (K): HA 4.220 4.220 4.208 0.012 RESID 83 (K): C 177.400 177.400 177.144 0.256 RESID 83 (K): CA 57.600 57.600 57.440 0.160 RESID 83 (K): CB 32.500 32.500 32.047 0.453 RESID 83 (K): H 7.770 7.770 7.846 -0.076 RESID 84 (L): N 117.900 117.900 118.359 -0.459 RESID 84 (L): HA 4.280 4.280 4.517 -0.237 RESID 84 (L): C 177.500 177.500 177.898 -0.398 RESID 84 (L): CA 56.000 56.000 55.353 0.647 RESID 84 (L): CB 42.900 42.900 43.606 -0.706 RESID 84 (L): H 7.670 7.670 8.013 -0.343 RESID 85 (I): N 115.400 115.400 114.514 0.886 RESID 85 (I): HA 4.130 4.130 4.424 -0.294 RESID 85 (I): C 175.100 175.100 175.283 -0.183 RESID 85 (I): CA 61.400 61.400 59.688 1.712 RESID 85 (I): CB 39.600 39.600 39.352 0.248 RESID 85 (I): H 7.490 7.490 7.796 -0.306 N HA C CA CB H RESID 8 (S): 0.139 0.427 ----- -0.197 -0.081 0.089 RESID 9 (P): ----- 0.058 -0.946 0.295 0.382 ----- RESID 10 (Q): -0.440 -0.307 -0.827 0.688 -0.445 -0.076 RESID 11 (Q): 0.741 -0.042 1.267 0.550 -0.179 0.103 RESID 12 (I): 6.445 -0.319 -0.132 1.497 0.239 0.369 RESID 13 (R): -1.971 -0.152 -0.061 0.372 -1.828 0.055 RESID 14 (D): 1.329 -0.232 2.127 2.191 -0.387 0.286 RESID 15 (R): 2.104 -0.484 2.240 2.870 -1.802 0.464 RESID 16 (L): -0.105 -0.375 0.581 0.133 -1.000 -0.065 RESID 17 (L): -3.241 -0.075 0.238 -0.280 0.336 -0.092 RESID 18 (Q): -2.383 0.109 -1.276 -0.526 0.960 -0.690 RESID 19 (A): -0.422 0.285 -1.227 -1.432 3.389 0.079 RESID 20 (I): 2.177 0.548 -0.929 0.278 2.050 0.252 RESID 21 (D): 3.144 -0.023 ----- -0.187 -0.052 0.043 RESID 22 (P): ----- -0.140 1.656 1.723 1.096 ----- RESID 23 (Q): -4.062 -0.121 -0.761 -0.931 -2.205 -0.529 RESID 24 (S): -3.343 -0.871 -0.888 2.694 -4.261 0.121 RESID 25 (N): -4.458 -0.216 0.993 -1.309 -1.087 0.997 RESID 26 (I): 4.331 -0.359 -0.531 2.535 -0.123 0.306 RESID 27 (R): 9.695 0.649 -0.246 -2.459 2.471 0.565 RESID 28 (N): -0.996 -0.030 -0.826 -0.379 0.368 -0.866 RESID 29 (M): 2.921 0.034 0.363 -1.452 -1.367 0.407 RESID 30 (V): 0.529 -0.155 1.734 1.965 -0.144 0.136 RESID 31 (A): -1.231 -0.048 1.162 -0.929 0.577 -0.736 RESID 32 (V): 0.496 -0.524 1.009 3.497 -1.242 0.125 RESID 33 (L): 0.439 -0.447 1.523 1.343 -1.223 0.445 RESID 34 (E): 0.189 -0.005 0.747 0.139 -0.263 0.186 RESID 35 (V): 1.346 -0.176 0.848 0.835 -0.881 0.524 RESID 36 (I): 1.015 -0.310 -0.798 -0.052 -0.532 1.331 RESID 37 (S): 1.568 0.141 2.040 1.762 0.222 0.008 RESID 38 (S): 0.740 -0.171 0.354 1.282 -0.843 0.705 RESID 39 (L): -1.052 0.097 -0.040 -0.246 1.131 -0.453 RESID 40 (E): -0.657 -0.408 1.170 0.252 1.194 -0.394 RESID 41 (K): 0.536 -0.280 0.374 1.127 0.445 -0.219 RESID 42 (Y): -2.782 0.042 ----- 0.095 -0.706 -0.130 RESID 43 (P): ----- 0.159 0.161 0.145 -0.320 ----- RESID 44 (I): -0.318 0.430 -2.036 -1.735 3.128 0.345 RESID 45 (T): -3.184 -0.089 -0.166 -0.337 0.829 -0.707 RESID 46 (K): -3.022 -0.105 -0.287 0.388 0.754 0.193 RESID 47 (E): -0.859 -0.053 1.562 2.197 -0.659 0.285 RESID 48 (A): 1.372 0.097 2.733 0.750 -0.899 0.242 RESID 49 (L): 0.457 -0.484 1.546 1.068 -0.219 0.052 RESID 50 (E): 3.654 -0.028 0.877 0.428 -0.142 -0.181 RESID 51 (E): 0.484 -0.230 0.947 1.228 0.232 0.595 RESID 52 (T): -7.153 -0.253 0.169 1.006 2.568 -0.310 RESID 53 (R): -5.246 0.157 1.423 0.287 -0.486 -0.161 RESID 54 (L): -2.386 -0.419 0.494 1.192 1.715 0.037 RESID 55 (G): -0.601 ----- -0.170 0.047 ----- 0.509 RESID 56 (K): 1.589 0.025 -0.229 0.306 0.182 -0.639 RESID 57 (L): -3.240 0.063 0.848 0.113 1.442 0.495 RESID 58 (I): -3.044 0.009 -0.537 -1.399 -0.709 0.749 RESID 59 (N): 1.609 -0.097 0.005 0.765 0.229 -0.442 RESID 60 (D): 1.010 -0.270 1.290 0.706 -2.390 1.029 RESID 61 (V): -3.506 -0.021 2.124 0.890 0.405 -0.177 RESID 62 (R): 4.247 -0.480 0.284 0.894 -0.176 0.958 RESID 63 (K): -2.359 -0.351 -0.327 1.625 0.724 0.397 RESID 64 (K): -4.236 0.294 -0.663 -2.872 1.002 -0.913 RESID 65 (T): -0.608 0.017 -0.111 1.654 -1.224 -0.623 RESID 66 (K): 2.185 0.104 0.490 0.175 -0.349 0.038 RESID 67 (N): -2.425 0.092 -1.250 -0.563 -0.453 -0.243 RESID 68 (E): 9.267 -0.293 2.415 0.915 -0.283 0.420 RESID 69 (E): 3.745 -0.368 1.763 1.762 -1.244 -0.071 RESID 70 (L): -0.674 -0.240 0.543 0.811 -0.989 -0.363 RESID 71 (A): 0.706 -0.178 1.670 1.313 -0.828 -0.245 RESID 72 (K): 2.128 -0.396 1.308 1.880 0.297 0.567 RESID 73 (R): -0.442 -0.113 1.925 0.509 1.644 -0.324 RESID 74 (A): -0.387 -0.311 -1.101 -0.417 -1.072 0.856 RESID 75 (K): -0.125 -0.380 0.094 2.228 0.243 0.449 RESID 76 (K): 1.499 -0.502 2.259 2.715 -0.967 -0.009 RESID 77 (L): -0.263 -0.565 0.323 0.947 -0.536 -0.270 RESID 78 (L): -3.118 0.113 2.169 -0.232 -0.138 -0.610 RESID 79 (R): 2.703 0.291 1.544 1.077 1.158 -0.054 RESID 80 (S): 3.761 0.225 2.012 1.893 -0.305 0.383 RESID 81 (W): 6.798 -0.197 0.872 0.962 -0.112 1.001 RESID 82 (Q): -2.372 0.008 1.252 0.255 -0.400 0.525 RESID 83 (K): -0.598 0.012 0.256 0.160 0.453 -0.076 RESID 84 (L): -0.459 -0.237 -0.398 0.647 -0.706 -0.343 RESID 85 (I): 0.886 -0.294 -0.183 1.712 0.248 -0.306 DATA CS_STAT_INFO N RMS: 2.982 ppm Count: 76 Average Difference: -0.148 +/- 2.998 ppm DATA CS_STAT_INFO HA RMS: 0.288 ppm Count: 80 Average Difference: 0.104 +/- 0.270 ppm DATA CS_STAT_INFO C RMS: 1.194 ppm Count: 76 Average Difference: -0.529 +/- 1.078 ppm DATA CS_STAT_INFO CA RMS: 1.319 ppm Count: 79 Average Difference: -0.580 +/- 1.192 ppm DATA CS_STAT_INFO CB RMS: 1.205 ppm Count: 78 Average Difference: 0.066 +/- 1.211 ppm DATA CS_STAT_INFO HN RMS: 0.482 ppm Count: 76 Average Difference: -0.086 +/- 0.478 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 7 (A): N 123.700 123.700 122.809 0.891 RESID 7 (A): HA 4.420 4.420 4.457 -0.037 RESID 7 (A): C 176.700 176.700 175.472 1.228 RESID 7 (A): CA 51.600 51.600 51.766 -0.166 RESID 7 (A): CB 19.900 19.900 21.062 -1.162 RESID 7 (A): H 8.040 8.040 7.950 0.090 RESID 8 (S): N 117.100 117.100 116.951 0.149 RESID 8 (S): HA 4.750 4.750 4.116 0.634 RESID 8 (S): CA 56.000 56.000 56.764 -0.764 RESID 8 (S): CB 63.300 63.300 63.409 -0.109 RESID 8 (S): H 8.430 8.430 8.280 0.150 RESID 9 (P): HA 3.940 3.940 3.898 0.042 RESID 9 (P): C 177.400 177.400 178.047 -0.647 RESID 9 (P): CA 65.800 65.800 65.638 0.162 RESID 9 (P): CB 32.000 32.000 31.729 0.272 RESID 10 (Q): N 116.000 116.000 116.564 -0.564 RESID 10 (Q): HA 3.660 3.660 4.012 -0.352 RESID 10 (Q): C 177.500 177.500 178.250 -0.750 RESID 10 (Q): CA 60.300 60.300 59.627 0.673 RESID 10 (Q): CB 27.500 27.500 27.561 -0.061 RESID 10 (Q): H 8.350 8.350 8.219 0.131 RESID 11 (Q): N 119.200 119.200 118.674 0.526 RESID 11 (Q): HA 4.080 4.080 4.091 -0.011 RESID 11 (Q): C 179.600 179.600 178.088 1.512 RESID 11 (Q): CA 58.900 58.900 58.821 0.079 RESID 11 (Q): CB 28.600 28.600 28.293 0.307 RESID 11 (Q): H 7.680 7.680 8.230 -0.550 RESID 12 (I): N 121.300 121.300 113.143 8.157 RESID 12 (I): HA 3.530 3.530 3.935 -0.405 RESID 12 (I): C 177.200 177.200 177.427 -0.227 RESID 12 (I): CA 65.300 65.300 64.047 1.253 RESID 12 (I): CB 37.400 37.400 37.558 -0.158 RESID 12 (I): H 8.190 8.190 8.188 0.002 RESID 13 (R): N 120.200 120.200 121.887 -1.687 RESID 13 (R): HA 3.740 3.740 3.930 -0.190 RESID 13 (R): C 177.700 177.700 178.215 -0.515 RESID 13 (R): CA 60.300 60.300 59.678 0.622 RESID 13 (R): CB 28.200 28.200 29.751 -1.551 RESID 13 (R): H 8.320 8.320 7.843 0.477 RESID 14 (D): N 119.200 119.200 118.806 0.394 RESID 14 (D): HA 4.330 4.330 4.488 -0.158 RESID 14 (D): C 178.800 178.800 177.390 1.410 RESID 14 (D): CA 58.000 58.000 56.297 1.703 RESID 14 (D): CB 39.600 39.600 40.329 -0.729 RESID 14 (D): H 8.280 8.280 8.294 -0.014 RESID 15 (R): N 120.400 120.400 117.493 2.907 RESID 15 (R): HA 3.970 3.970 4.439 -0.469 RESID 15 (R): C 179.300 179.300 177.052 2.248 RESID 15 (R): CA 59.200 59.200 56.655 2.545 RESID 15 (R): CB 30.000 30.000 30.535 -0.535 RESID 15 (R): H 7.980 7.980 7.753 0.227 RESID 16 (L): N 120.500 120.500 119.361 1.139 RESID 16 (L): HA 3.970 3.970 4.498 -0.528 RESID 16 (L): C 178.500 178.500 176.777 1.723 RESID 16 (L): CA 58.100 58.100 57.414 0.686 RESID 16 (L): CB 41.200 41.200 43.247 -2.047 RESID 16 (L): H 8.210 8.210 8.344 -0.134 RESID 17 (L): N 116.100 116.100 119.595 -3.495 RESID 17 (L): HA 4.000 4.000 4.130 -0.130 RESID 17 (L): C 179.400 179.400 179.142 0.258 RESID 17 (L): CA 57.600 57.600 57.441 0.159 RESID 17 (L): CB 41.700 41.700 41.384 0.316 RESID 17 (L): H 8.310 8.310 8.342 -0.032 RESID 18 (Q): N 114.300 114.300 116.837 -2.537 RESID 18 (Q): HA 4.240 4.240 4.152 0.088 RESID 18 (Q): C 176.700 176.700 176.732 -0.032 RESID 18 (Q): CA 57.000 57.000 57.006 -0.006 RESID 18 (Q): CB 28.800 28.800 28.088 0.712 RESID 18 (Q): H 7.460 7.460 7.841 -0.381 RESID 19 (A): N 120.800 120.800 119.851 0.949 RESID 19 (A): HA 4.490 4.490 4.282 0.208 RESID 19 (A): C 176.000 176.000 177.178 -1.178 RESID 19 (A): CA 52.600 52.600 53.287 -0.687 RESID 19 (A): CB 22.100 22.100 19.188 2.912 RESID 19 (A): H 7.770 7.770 8.195 -0.425 RESID 20 (I): N 113.500 113.500 111.506 1.994 RESID 20 (I): HA 5.200 5.200 4.588 0.612 RESID 20 (I): C 173.600 173.600 174.863 -1.263 RESID 20 (I): CA 59.200 59.200 58.860 0.340 RESID 20 (I): CB 41.800 41.800 40.005 1.795 RESID 20 (I): H 7.360 7.360 7.189 0.171 RESID 21 (D): N 122.500 122.500 118.942 3.558 RESID 21 (D): HA 4.980 4.980 4.833 0.147 RESID 21 (D): CA 52.100 52.100 51.687 0.413 RESID 21 (D): CB 41.200 41.200 40.184 1.016 RESID 21 (D): H 8.530 8.530 8.329 0.201 RESID 22 (P): HA 4.450 4.450 4.472 -0.022 RESID 22 (P): C 177.500 177.500 176.328 1.172 RESID 22 (P): CA 65.200 65.200 64.360 0.840 RESID 22 (P): CB 31.900 31.900 31.483 0.417 RESID 23 (Q): N 115.900 115.900 116.076 -0.176 RESID 23 (Q): HA 4.420 4.420 4.559 -0.139 RESID 23 (Q): C 174.800 174.800 175.708 -0.908 RESID 23 (Q): CA 55.400 55.400 56.741 -1.341 RESID 23 (Q): CB 28.700 28.700 31.814 -3.114 RESID 23 (Q): H 7.950 7.950 8.047 -0.097 RESID 24 (S): N 107.900 107.900 108.509 -0.609 RESID 24 (S): HA 3.730 3.730 4.581 -0.851 RESID 24 (S): C 173.200 173.200 173.831 -0.631 RESID 24 (S): CA 60.300 60.300 58.085 2.215 RESID 24 (S): CB 60.300 60.300 64.582 -4.282 RESID 24 (S): H 8.270 8.270 8.440 -0.170 RESID 25 (N): N 117.000 117.000 122.174 -5.174 RESID 25 (N): HA 4.530 4.530 4.750 -0.220 RESID 25 (N): C 175.600 175.600 174.614 0.986 RESID 25 (N): CA 52.800 52.800 54.147 -1.347 RESID 25 (N): CB 38.500 38.500 39.463 -0.963 RESID 25 (N): H 8.500 8.500 8.882 -0.382 RESID 26 (I): N 122.400 122.400 117.797 4.603 RESID 26 (I): HA 3.820 3.820 4.228 -0.408 RESID 26 (I): C 176.400 176.400 176.497 -0.097 RESID 26 (I): CA 63.600 63.600 60.633 2.966 RESID 26 (I): CB 38.600 38.600 39.536 -0.936 RESID 26 (I): H 8.890 8.890 8.515 0.375 RESID 27 (R): N 127.600 127.600 118.765 8.835 RESID 27 (R): HA 4.530 4.530 3.856 0.674 RESID 27 (R): C 176.000 176.000 176.876 -0.876 RESID 27 (R): CA 56.500 56.500 58.783 -2.284 RESID 27 (R): CB 31.400 31.400 28.638 2.762 RESID 27 (R): H 9.070 9.070 8.411 0.659 RESID 28 (N): N 117.300 117.300 119.786 -2.486 RESID 28 (N): HA 4.930 4.930 4.918 0.012 RESID 28 (N): C 174.300 174.300 175.385 -1.085 RESID 28 (N): CA 51.600 51.600 51.821 -0.221 RESID 28 (N): CB 39.000 39.000 38.335 0.665 RESID 28 (N): H 7.510 7.510 8.263 -0.753 RESID 29 (M): N 125.700 125.700 123.842 1.858 RESID 29 (M): HA 4.190 4.190 4.172 0.018 RESID 29 (M): C 177.300 177.300 176.521 0.779 RESID 29 (M): CA 57.600 57.600 59.021 -1.421 RESID 29 (M): CB 31.400 31.400 32.901 -1.501 RESID 29 (M): H 8.940 8.940 7.882 1.058 RESID 30 (V): N 118.600 118.600 114.232 4.368 RESID 30 (V): HA 3.520 3.520 3.968 -0.448 RESID 30 (V): C 178.800 178.800 176.180 2.620 RESID 30 (V): CA 66.900 66.900 63.906 2.994 RESID 30 (V): CB 31.500 31.500 30.836 0.664 RESID 30 (V): H 7.910 7.910 7.601 0.309 RESID 31 (A): N 120.600 120.600 122.047 -1.447 RESID 31 (A): HA 4.130 4.130 4.352 -0.222 RESID 31 (A): C 180.300 180.300 178.849 1.451 RESID 31 (A): CA 54.300 54.300 54.141 0.159 RESID 31 (A): CB 18.900 18.900 19.334 -0.434 RESID 31 (A): H 7.270 7.270 7.994 -0.724 RESID 32 (V): N 117.900 117.900 119.367 -1.467 RESID 32 (V): HA 3.380 3.380 3.842 -0.462 RESID 32 (V): C 177.700 177.700 177.176 0.524 RESID 32 (V): CA 67.700 67.700 64.818 2.882 RESID 32 (V): CB 30.900 30.900 32.391 -1.491 RESID 32 (V): H 7.640 7.640 7.474 0.166 RESID 33 (L): N 119.900 119.900 120.313 -0.413 RESID 33 (L): HA 3.910 3.910 4.035 -0.125 RESID 33 (L): C 179.900 179.900 178.939 0.961 RESID 33 (L): CA 58.300 58.300 57.862 0.438 RESID 33 (L): CB 40.700 40.700 40.877 -0.177 RESID 33 (L): H 8.450 8.450 8.242 0.208 RESID 34 (E): N 121.200 121.200 119.141 2.059 RESID 34 (E): HA 4.060 4.060 4.078 -0.018 RESID 34 (E): C 179.800 179.800 179.070 0.730 RESID 34 (E): CA 59.800 59.800 59.819 -0.019 RESID 34 (E): CB 29.300 29.300 29.118 0.182 RESID 34 (E): H 8.080 8.080 8.419 -0.339 RESID 35 (V): N 122.400 122.400 119.115 3.285 RESID 35 (V): HA 3.600 3.600 3.984 -0.384 RESID 35 (V): C 177.900 177.900 178.116 -0.216 RESID 35 (V): CA 67.100 67.100 64.773 2.327 RESID 35 (V): CB 30.900 30.900 31.860 -0.960 RESID 35 (V): H 8.060 8.060 7.430 0.630 RESID 36 (I): N 119.800 119.800 122.377 -2.577 RESID 36 (I): HA 3.560 3.560 3.798 -0.238 RESID 36 (I): C 177.500 177.500 178.145 -0.645 RESID 36 (I): CA 64.200 64.200 64.777 -0.577 RESID 36 (I): CB 36.300 36.300 36.591 -0.291 RESID 36 (I): H 8.420 8.420 7.403 1.017 RESID 37 (S): N 114.700 114.700 113.009 1.691 RESID 37 (S): HA 4.290 4.290 4.343 -0.053 RESID 37 (S): C 177.300 177.300 174.856 2.444 RESID 37 (S): CA 61.900 61.900 59.603 2.297 RESID 37 (S): CB 63.100 63.100 62.295 0.805 RESID 37 (S): H 8.430 8.430 8.148 0.282 RESID 38 (S): N 117.200 117.200 116.884 0.316 RESID 38 (S): HA 4.290 4.290 4.535 -0.245 RESID 38 (S): C 176.700 176.700 176.754 -0.054 RESID 38 (S): CA 62.500 62.500 60.881 1.619 RESID 38 (S): CB 63.100 63.100 63.802 -0.702 RESID 38 (S): H 8.200 8.200 7.388 0.812 RESID 39 (L): N 121.600 121.600 123.555 -1.955 RESID 39 (L): HA 4.370 4.370 4.237 0.133 RESID 39 (L): C 178.700 178.700 178.939 -0.239 RESID 39 (L): CA 57.100 57.100 57.803 -0.703 RESID 39 (L): CB 42.800 42.800 41.743 1.057 RESID 39 (L): H 8.150 8.150 8.639 -0.489 RESID 40 (E): N 118.600 118.600 118.903 -0.303 RESID 40 (E): HA 3.900 3.900 4.234 -0.334 RESID 40 (E): C 178.100 178.100 177.086 1.014 RESID 40 (E): CA 58.700 58.700 58.767 -0.067 RESID 40 (E): CB 30.300 30.300 29.664 0.636 RESID 40 (E): H 8.190 8.190 8.597 -0.407 RESID 41 (K): N 116.300 116.300 114.701 1.599 RESID 41 (K): HA 4.230 4.230 4.519 -0.289 RESID 41 (K): C 175.800 175.800 175.449 0.351 RESID 41 (K): CA 56.600 56.600 55.954 0.646 RESID 41 (K): CB 33.600 33.600 33.264 0.336 RESID 41 (K): H 7.440 7.440 7.631 -0.191 RESID 42 (Y): N 121.400 121.400 123.789 -2.389 RESID 42 (Y): HA 4.860 4.860 4.841 0.019 RESID 42 (Y): CA 55.400 55.400 55.366 0.034 RESID 42 (Y): CB 39.600 39.600 40.568 -0.968 RESID 42 (Y): H 7.730 7.730 7.928 -0.198 RESID 43 (P): HA 4.760 4.760 4.445 0.315 RESID 43 (P): C 175.800 175.800 175.657 0.143 RESID 43 (P): CA 62.500 62.500 62.690 -0.190 RESID 43 (P): CB 30.300 30.300 30.631 -0.331 RESID 44 (I): N 124.000 124.000 124.614 -0.614 RESID 44 (I): HA 4.470 4.470 3.996 0.474 RESID 44 (I): C 174.300 174.300 176.061 -1.761 RESID 44 (I): CA 60.300 60.300 60.973 -0.673 RESID 44 (I): CB 40.700 40.700 37.617 3.083 RESID 44 (I): H 8.200 8.200 7.759 0.441 RESID 45 (T): N 112.200 112.200 116.274 -4.074 RESID 45 (T): HA 4.530 4.530 4.657 -0.127 RESID 45 (T): C 175.100 175.100 174.901 0.199 RESID 45 (T): CA 59.800 59.800 60.112 -0.312 RESID 45 (T): CB 72.300 72.300 71.183 1.117 RESID 45 (T): H 7.330 7.330 8.069 -0.739 RESID 46 (K): N 121.500 121.500 125.345 -3.845 RESID 46 (K): HA 3.740 3.740 3.797 -0.057 RESID 46 (K): C 178.200 178.200 178.544 -0.344 RESID 46 (K): CA 60.000 60.000 59.415 0.585 RESID 46 (K): CB 32.500 32.500 31.875 0.625 RESID 46 (K): H 9.090 9.090 8.879 0.211 RESID 47 (E): N 118.400 118.400 119.153 -0.753 RESID 47 (E): HA 4.020 4.020 4.087 -0.067 RESID 47 (E): C 179.000 179.000 177.353 1.647 RESID 47 (E): CA 60.800 60.800 58.372 2.428 RESID 47 (E): CB 28.700 28.700 29.418 -0.718 RESID 47 (E): H 9.010 9.010 8.681 0.329 RESID 48 (A): N 122.300 122.300 120.759 1.541 RESID 48 (A): HA 4.270 4.270 4.185 0.085 RESID 48 (A): C 181.900 181.900 178.705 3.195 RESID 48 (A): CA 54.900 54.900 54.307 0.593 RESID 48 (A): CB 18.800 18.800 19.857 -1.057 RESID 48 (A): H 7.860 7.860 7.709 0.151 RESID 49 (L): N 122.200 122.200 122.095 0.105 RESID 49 (L): HA 3.580 3.580 4.105 -0.525 RESID 49 (L): C 179.800 179.800 178.325 1.475 RESID 49 (L): CA 58.700 58.700 57.716 0.984 RESID 49 (L): CB 41.300 41.300 41.511 -0.211 RESID 49 (L): H 8.260 8.260 8.340 -0.080 RESID 50 (E): N 120.400 120.400 118.167 2.233 RESID 50 (E): HA 4.040 4.040 4.039 0.001 RESID 50 (E): C 178.900 178.900 178.428 0.472 RESID 50 (E): CA 59.200 59.200 58.907 0.293 RESID 50 (E): CB 29.200 29.200 28.890 0.310 RESID 50 (E): H 8.120 8.120 8.315 -0.195 RESID 51 (E): N 118.500 118.500 118.066 0.434 RESID 51 (E): HA 4.050 4.050 4.168 -0.118 RESID 51 (E): C 178.800 178.800 177.184 1.616 RESID 51 (E): CA 59.200 59.200 57.969 1.231 RESID 51 (E): CB 30.300 30.300 29.536 0.764 RESID 51 (E): H 8.200 8.200 8.463 -0.263 RESID 52 (T): N 104.700 104.700 107.617 -2.917 RESID 52 (T): HA 4.090 4.090 4.550 -0.460 RESID 52 (T): C 175.400 175.400 174.694 0.706 RESID 52 (T): CA 63.100 63.100 61.311 1.789 RESID 52 (T): CB 71.800 71.800 69.683 2.116 RESID 52 (T): H 7.840 7.840 7.469 0.371 RESID 53 (R): N 114.400 114.400 118.876 -4.476 RESID 53 (R): HA 4.110 4.110 3.924 0.186 RESID 53 (R): C 177.200 177.200 176.131 1.069 RESID 53 (R): CA 57.300 57.300 56.853 0.447 RESID 53 (R): CB 27.500 27.500 27.390 0.110 RESID 53 (R): H 7.680 7.680 7.925 -0.245 RESID 54 (L): N 117.200 117.200 118.809 -1.609 RESID 54 (L): HA 3.810 3.810 4.169 -0.359 RESID 54 (L): C 178.200 178.200 178.505 -0.305 RESID 54 (L): CA 58.700 58.700 57.561 1.139 RESID 54 (L): CB 43.400 43.400 41.594 1.806 RESID 54 (L): H 7.460 7.460 7.588 -0.128 RESID 55 (G): N 105.900 105.900 106.206 -0.306 RESID 55 (G): C 175.500 175.500 175.498 0.002 RESID 55 (G): CA 47.200 47.200 46.832 0.368 RESID 55 (G): H 8.650 8.650 8.436 0.214 RESID 56 (K): N 123.300 123.300 121.558 1.742 RESID 56 (K): HA 4.110 4.110 3.967 0.143 RESID 56 (K): C 178.300 178.300 178.347 -0.047 RESID 56 (K): CA 59.200 59.200 58.267 0.933 RESID 56 (K): CB 32.500 32.500 31.627 0.873 RESID 56 (K): H 7.210 7.210 7.785 -0.575 RESID 57 (L): N 117.700 117.700 119.157 -1.457 RESID 57 (L): HA 4.180 4.180 4.057 0.123 RESID 57 (L): C 179.600 179.600 178.294 1.306 RESID 57 (L): CA 57.700 57.700 58.124 -0.424 RESID 57 (L): CB 43.400 43.400 42.041 1.359 RESID 57 (L): H 7.900 7.900 8.032 -0.132 RESID 58 (I): N 116.600 116.600 118.289 -1.689 RESID 58 (I): HA 3.680 3.680 3.834 -0.154 RESID 58 (I): C 177.900 177.900 178.260 -0.360 RESID 58 (I): CA 63.100 63.100 63.723 -0.623 RESID 58 (I): CB 35.800 35.800 36.903 -1.103 RESID 58 (I): H 8.640 8.640 7.427 1.213 RESID 59 (N): N 119.600 119.600 117.744 1.856 RESID 59 (N): HA 4.370 4.370 4.646 -0.276 RESID 59 (N): C 176.700 176.700 175.506 1.194 RESID 59 (N): CA 57.000 57.000 55.224 1.776 RESID 59 (N): CB 38.500 38.500 38.158 0.341 RESID 59 (N): H 8.120 8.120 8.538 -0.418 RESID 60 (D): N 119.600 119.600 119.954 -0.354 RESID 60 (D): HA 4.380 4.380 4.777 -0.397 RESID 60 (D): C 179.400 179.400 177.911 1.489 RESID 60 (D): CA 57.600 57.600 56.384 1.216 RESID 60 (D): CB 39.600 39.600 42.695 -3.095 RESID 60 (D): H 8.490 8.490 7.543 0.947 RESID 61 (V): N 118.700 118.700 122.951 -4.251 RESID 61 (V): HA 3.750 3.750 3.931 -0.181 RESID 61 (V): C 179.000 179.000 176.875 2.125 RESID 61 (V): CA 65.800 65.800 65.601 0.199 RESID 61 (V): CB 32.500 32.500 32.161 0.339 RESID 61 (V): H 7.930 7.930 8.240 -0.310 RESID 62 (R): N 120.900 120.900 116.673 4.227 RESID 62 (R): HA 3.650 3.650 4.209 -0.559 RESID 62 (R): C 177.100 177.100 177.315 -0.215 RESID 62 (R): CA 59.200 59.200 58.575 0.625 RESID 62 (R): CB 29.800 29.800 30.044 -0.244 RESID 62 (R): H 8.620 8.620 7.558 1.062 RESID 63 (K): N 115.700 115.700 117.668 -1.968 RESID 63 (K): HA 3.930 3.930 4.260 -0.330 RESID 63 (K): C 177.600 177.600 178.002 -0.402 RESID 63 (K): CA 59.200 59.200 57.586 1.614 RESID 63 (K): CB 33.000 33.000 32.306 0.694 RESID 63 (K): H 7.940 7.940 7.631 0.309 RESID 64 (K): N 115.300 115.300 119.842 -4.542 RESID 64 (K): HA 4.430 4.430 4.258 0.172 RESID 64 (K): C 176.900 176.900 178.050 -1.150 RESID 64 (K): CA 55.400 55.400 58.601 -3.201 RESID 64 (K): CB 34.100 34.100 33.038 1.062 RESID 64 (K): H 7.130 7.130 7.845 -0.715 RESID 65 (T): N 113.500 113.500 110.121 3.379 RESID 65 (T): HA 4.520 4.520 4.397 0.123 RESID 65 (T): C 173.200 173.200 174.100 -0.900 RESID 65 (T): CA 62.000 62.000 62.655 -0.655 RESID 65 (T): CB 69.600 69.600 69.811 -0.211 RESID 65 (T): H 7.250 7.250 7.770 -0.520 RESID 66 (K): N 125.700 125.700 119.943 5.757 RESID 66 (K): HA 4.510 4.510 4.047 0.463 RESID 66 (K): C 175.900 175.900 174.858 1.042 RESID 66 (K): CA 55.400 55.400 57.440 -2.040 RESID 66 (K): CB 32.000 32.000 32.106 -0.106 RESID 66 (K): H 8.500 8.500 7.978 0.522 RESID 67 (N): N 122.100 122.100 119.790 2.310 RESID 67 (N): HA 4.690 4.690 4.889 -0.199 RESID 67 (N): C 174.400 174.400 175.152 -0.752 RESID 67 (N): CA 53.200 53.200 51.742 1.458 RESID 67 (N): CB 39.000 39.000 39.215 -0.215 RESID 67 (N): H 8.570 8.570 8.490 0.080 RESID 68 (E): N 128.400 128.400 119.897 8.503 RESID 68 (E): HA 3.990 3.990 3.793 0.197 RESID 68 (E): C 178.500 178.500 177.457 1.043 RESID 68 (E): CA 59.300 59.300 59.851 -0.551 RESID 68 (E): CB 29.800 29.800 27.635 2.165 RESID 68 (E): H 8.850 8.850 8.587 0.263 RESID 69 (E): N 120.300 120.300 120.255 0.045 RESID 69 (E): HA 4.030 4.030 4.362 -0.332 RESID 69 (E): C 179.000 179.000 178.516 0.484 RESID 69 (E): CA 59.200 59.200 57.739 1.461 RESID 69 (E): CB 29.200 29.200 30.249 -1.049 RESID 69 (E): H 8.190 8.190 7.989 0.201 RESID 70 (L): N 121.300 121.300 120.513 0.787 RESID 70 (L): HA 3.870 3.870 4.381 -0.511 RESID 70 (L): C 178.500 178.500 177.839 0.661 RESID 70 (L): CA 58.200 58.200 55.038 3.162 RESID 70 (L): CB 40.700 40.700 41.553 -0.853 RESID 70 (L): H 8.120 8.120 8.078 0.042 RESID 71 (A): N 121.000 121.000 122.162 -1.162 RESID 71 (A): HA 3.740 3.740 4.013 -0.273 RESID 71 (A): C 180.100 180.100 178.074 2.026 RESID 71 (A): CA 56.500 56.500 54.962 1.538 RESID 71 (A): CB 17.700 17.700 18.814 -1.114 RESID 71 (A): H 8.330 8.330 7.917 0.413 RESID 72 (K): N 118.200 118.200 114.432 3.768 RESID 72 (K): HA 3.960 3.960 4.583 -0.623 RESID 72 (K): C 179.800 179.800 178.961 0.839 RESID 72 (K): CA 59.800 59.800 56.689 3.111 RESID 72 (K): CB 32.500 32.500 32.499 0.001 RESID 72 (K): H 8.150 8.150 7.756 0.394 RESID 73 (R): N 120.600 120.600 120.611 -0.011 RESID 73 (R): HA 3.990 3.990 4.084 -0.094 RESID 73 (R): C 180.100 180.100 177.536 2.564 RESID 73 (R): CA 59.300 59.300 57.479 1.821 RESID 73 (R): CB 32.000 32.000 29.070 2.930 RESID 73 (R): H 8.140 8.140 8.797 -0.657 RESID 74 (A): N 121.700 121.700 120.445 1.255 RESID 74 (A): HA 3.780 3.780 4.097 -0.317 RESID 74 (A): C 178.100 178.100 178.647 -0.547 RESID 74 (A): CA 54.900 54.900 54.589 0.312 RESID 74 (A): CB 17.200 17.200 18.293 -1.093 RESID 74 (A): H 8.970 8.970 7.695 1.275 RESID 75 (K): N 117.900 117.900 117.207 0.693 RESID 75 (K): HA 3.740 3.740 4.302 -0.562 RESID 75 (K): C 178.300 178.300 178.447 -0.147 RESID 75 (K): CA 60.300 60.300 57.451 2.849 RESID 75 (K): CB 32.500 32.500 32.740 -0.240 RESID 75 (K): H 8.200 8.200 7.721 0.479 RESID 76 (K): N 118.800 118.800 120.733 -1.933 RESID 76 (K): HA 3.890 3.890 3.988 -0.098 RESID 76 (K): C 179.200 179.200 179.070 0.130 RESID 76 (K): CA 59.800 59.800 58.934 0.866 RESID 76 (K): CB 32.400 32.400 32.127 0.273 RESID 76 (K): H 7.630 7.630 7.564 0.066 RESID 77 (L): N 121.400 121.400 119.163 2.237 RESID 77 (L): HA 3.630 3.630 3.942 -0.312 RESID 77 (L): C 178.200 178.200 178.862 -0.662 RESID 77 (L): CA 57.600 57.600 57.692 -0.092 RESID 77 (L): CB 41.800 41.800 41.558 0.242 RESID 77 (L): H 7.430 7.430 8.069 -0.639 RESID 78 (L): N 117.600 117.600 120.012 -2.412 RESID 78 (L): HA 3.760 3.760 3.899 -0.139 RESID 78 (L): C 180.300 180.300 179.209 1.091 RESID 78 (L): CA 58.100 58.100 57.574 0.526 RESID 78 (L): CB 41.200 41.200 40.826 0.374 RESID 78 (L): H 7.960 7.960 7.702 0.258 RESID 79 (R): N 119.800 119.800 118.135 1.665 RESID 79 (R): HA 4.110 4.110 3.947 0.163 RESID 79 (R): C 179.500 179.500 177.888 1.612 RESID 79 (R): CA 59.200 59.200 58.562 0.638 RESID 79 (R): CB 29.700 29.700 29.402 0.298 RESID 79 (R): H 8.110 8.110 8.385 -0.275 RESID 80 (S): N 117.800 117.800 114.723 3.077 RESID 80 (S): HA 4.310 4.310 4.060 0.250 RESID 80 (S): C 177.000 177.000 174.997 2.003 RESID 80 (S): CA 61.500 61.500 59.879 1.621 RESID 80 (S): CB 62.500 62.500 62.592 -0.092 RESID 80 (S): H 7.870 7.870 7.197 0.673 RESID 81 (W): N 123.300 123.300 117.198 6.102 RESID 81 (W): HA 4.810 4.810 5.020 -0.210 RESID 81 (W): C 178.200 178.200 176.402 1.798 RESID 81 (W): CA 56.500 56.500 55.769 0.731 RESID 81 (W): CB 29.200 29.200 28.853 0.347 RESID 81 (W): H 8.010 8.010 7.143 0.867 RESID 82 (Q): N 120.400 120.400 123.143 -2.743 RESID 82 (Q): HA 4.080 4.080 4.097 -0.017 RESID 82 (Q): C 177.600 177.600 176.819 0.781 RESID 82 (Q): CA 59.200 59.200 58.650 0.550 RESID 82 (Q): CB 28.200 28.200 28.612 -0.412 RESID 82 (Q): H 8.080 8.080 7.862 0.218 RESID 83 (K): N 115.600 115.600 117.617 -2.017 RESID 83 (K): HA 4.220 4.220 4.259 -0.039 RESID 83 (K): C 177.400 177.400 176.450 0.950 RESID 83 (K): CA 57.600 57.600 57.570 0.030 RESID 83 (K): CB 32.500 32.500 32.212 0.288 RESID 83 (K): H 7.770 7.770 8.285 -0.515 RESID 84 (L): N 117.900 117.900 117.666 0.234 RESID 84 (L): HA 4.280 4.280 4.541 -0.261 RESID 84 (L): C 177.500 177.500 177.438 0.062 RESID 84 (L): CA 56.000 56.000 55.017 0.983 RESID 84 (L): CB 42.900 42.900 44.098 -1.198 RESID 84 (L): H 7.670 7.670 7.921 -0.251 RESID 85 (I): N 115.400 115.400 116.381 -0.981 RESID 85 (I): HA 4.130 4.130 4.251 -0.121 RESID 85 (I): C 175.100 175.100 175.367 -0.267 RESID 85 (I): CA 61.400 61.400 60.671 0.729 RESID 85 (I): CB 39.600 39.600 39.007 0.593 RESID 85 (I): H 7.490 7.490 7.859 -0.369 N HA C CA CB H RESID 8 (S): 0.149 0.634 ----- -0.764 -0.109 0.150 RESID 9 (P): ----- 0.042 -0.647 0.162 0.272 ----- RESID 10 (Q): -0.564 -0.352 -0.750 0.673 -0.061 0.131 RESID 11 (Q): 0.526 -0.011 1.512 0.079 0.307 -0.550 RESID 12 (I): 8.157 -0.405 -0.227 1.253 -0.158 0.002 RESID 13 (R): -1.687 -0.190 -0.515 0.622 -1.551 0.477 RESID 14 (D): 0.394 -0.158 1.410 1.703 -0.729 -0.014 RESID 15 (R): 2.907 -0.469 2.248 2.545 -0.535 0.227 RESID 16 (L): 1.139 -0.528 1.723 0.686 -2.047 -0.134 RESID 17 (L): -3.495 -0.130 0.258 0.159 0.316 -0.032 RESID 18 (Q): -2.537 0.088 -0.032 -0.006 0.712 -0.381 RESID 19 (A): 0.949 0.208 -1.178 -0.687 2.912 -0.425 RESID 20 (I): 1.994 0.612 -1.263 0.340 1.795 0.171 RESID 21 (D): 3.558 0.147 ----- 0.413 1.016 0.201 RESID 22 (P): ----- -0.022 1.172 0.840 0.417 ----- RESID 23 (Q): -0.176 -0.139 -0.908 -1.341 -3.114 -0.097 RESID 24 (S): -0.609 -0.851 -0.631 2.215 -4.282 -0.170 RESID 25 (N): -5.174 -0.220 0.986 -1.347 -0.963 -0.382 RESID 26 (I): 4.603 -0.408 -0.097 2.966 -0.936 0.375 RESID 27 (R): 8.835 0.674 -0.876 -2.284 2.762 0.659 RESID 28 (N): -2.486 0.012 -1.085 -0.221 0.665 -0.753 RESID 29 (M): 1.858 0.018 0.779 -1.421 -1.501 1.058 RESID 30 (V): 4.368 -0.448 2.620 2.994 0.664 0.309 RESID 31 (A): -1.447 -0.222 1.451 0.159 -0.434 -0.724 RESID 32 (V): -1.467 -0.462 0.524 2.882 -1.491 0.166 RESID 33 (L): -0.413 -0.125 0.961 0.438 -0.177 0.208 RESID 34 (E): 2.059 -0.018 0.730 -0.019 0.182 -0.339 RESID 35 (V): 3.285 -0.384 -0.216 2.327 -0.960 0.630 RESID 36 (I): -2.577 -0.238 -0.645 -0.577 -0.291 1.017 RESID 37 (S): 1.691 -0.053 2.444 2.297 0.805 0.282 RESID 38 (S): 0.316 -0.245 -0.054 1.619 -0.702 0.812 RESID 39 (L): -1.955 0.133 -0.239 -0.703 1.057 -0.489 RESID 40 (E): -0.303 -0.334 1.014 -0.067 0.636 -0.407 RESID 41 (K): 1.599 -0.289 0.351 0.646 0.336 -0.191 RESID 42 (Y): -2.389 0.019 ----- 0.034 -0.968 -0.198 RESID 43 (P): ----- 0.315 0.143 -0.190 -0.331 ----- RESID 44 (I): -0.614 0.474 -1.761 -0.673 3.083 0.441 RESID 45 (T): -4.074 -0.127 0.199 -0.312 1.117 -0.739 RESID 46 (K): -3.845 -0.057 -0.344 0.585 0.625 0.211 RESID 47 (E): -0.753 -0.067 1.647 2.428 -0.718 0.329 RESID 48 (A): 1.541 0.085 3.195 0.593 -1.057 0.151 RESID 49 (L): 0.105 -0.525 1.475 0.984 -0.211 -0.080 RESID 50 (E): 2.233 0.001 0.472 0.293 0.310 -0.195 RESID 51 (E): 0.434 -0.118 1.616 1.231 0.764 -0.263 RESID 52 (T): -2.917 -0.460 0.706 1.789 2.116 0.371 RESID 53 (R): -4.476 0.186 1.069 0.447 0.110 -0.245 RESID 54 (L): -1.609 -0.359 -0.305 1.139 1.806 -0.128 RESID 55 (G): -0.306 ----- 0.002 0.368 ----- 0.214 RESID 56 (K): 1.742 0.143 -0.047 0.933 0.873 -0.575 RESID 57 (L): -1.457 0.123 1.306 -0.424 1.359 -0.132 RESID 58 (I): -1.689 -0.154 -0.360 -0.623 -1.103 1.213 RESID 59 (N): 1.856 -0.276 1.194 1.776 0.341 -0.418 RESID 60 (D): -0.354 -0.397 1.489 1.216 -3.095 0.947 RESID 61 (V): -4.251 -0.181 2.125 0.199 0.339 -0.310 RESID 62 (R): 4.227 -0.559 -0.215 0.625 -0.244 1.062 RESID 63 (K): -1.968 -0.330 -0.402 1.614 0.694 0.309 RESID 64 (K): -4.542 0.172 -1.150 -3.201 1.062 -0.715 RESID 65 (T): 3.379 0.123 -0.900 -0.655 -0.211 -0.520 RESID 66 (K): 5.757 0.463 1.042 -2.040 -0.106 0.522 RESID 67 (N): 2.310 -0.199 -0.752 1.458 -0.215 0.080 RESID 68 (E): 8.503 0.197 1.043 -0.551 2.165 0.263 RESID 69 (E): 0.045 -0.332 0.484 1.461 -1.049 0.201 RESID 70 (L): 0.787 -0.511 0.661 3.162 -0.853 0.042 RESID 71 (A): -1.162 -0.273 2.026 1.538 -1.114 0.413 RESID 72 (K): 3.768 -0.623 0.839 3.111 0.001 0.394 RESID 73 (R): -0.011 -0.094 2.564 1.821 2.930 -0.657 RESID 74 (A): 1.255 -0.317 -0.547 0.312 -1.093 1.275 RESID 75 (K): 0.693 -0.562 -0.147 2.849 -0.240 0.479 RESID 76 (K): -1.933 -0.098 0.130 0.866 0.273 0.066 RESID 77 (L): 2.237 -0.312 -0.662 -0.092 0.242 -0.639 RESID 78 (L): -2.412 -0.139 1.091 0.526 0.374 0.258 RESID 79 (R): 1.665 0.163 1.612 0.638 0.298 -0.275 RESID 80 (S): 3.077 0.250 2.003 1.621 -0.092 0.673 RESID 81 (W): 6.102 -0.210 1.798 0.731 0.347 0.867 RESID 82 (Q): -2.743 -0.017 0.781 0.550 -0.412 0.218 RESID 83 (K): -2.017 -0.039 0.950 0.030 0.288 -0.515 RESID 84 (L): 0.234 -0.261 0.062 0.983 -1.198 -0.251 RESID 85 (I): -0.981 -0.121 -0.267 0.729 0.593 -0.369 DATA CS_STAT_INFO N RMS: 2.977 ppm Count: 76 Average Difference: -0.393 +/- 2.970 ppm DATA CS_STAT_INFO HA RMS: 0.313 ppm Count: 80 Average Difference: 0.111 +/- 0.295 ppm DATA CS_STAT_INFO C RMS: 1.182 ppm Count: 76 Average Difference: -0.499 +/- 1.078 ppm DATA CS_STAT_INFO CA RMS: 1.397 ppm Count: 79 Average Difference: -0.611 +/- 1.264 ppm DATA CS_STAT_INFO CB RMS: 1.277 ppm Count: 78 Average Difference: -0.019 +/- 1.285 ppm DATA CS_STAT_INFO HN RMS: 0.493 ppm Count: 76 Average Difference: -0.074 +/- 0.491 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 7 (A): N 123.700 123.700 122.701 0.999 RESID 7 (A): HA 4.420 4.420 4.560 -0.140 RESID 7 (A): C 176.700 176.700 175.354 1.346 RESID 7 (A): CA 51.600 51.600 51.809 -0.209 RESID 7 (A): CB 19.900 19.900 20.867 -0.967 RESID 7 (A): H 8.040 8.040 7.942 0.098 RESID 8 (S): N 117.100 117.100 116.418 0.682 RESID 8 (S): HA 4.750 4.750 4.418 0.332 RESID 8 (S): CA 56.000 56.000 56.119 -0.119 RESID 8 (S): CB 63.300 63.300 63.383 -0.083 RESID 8 (S): H 8.430 8.430 8.293 0.137 RESID 9 (P): HA 3.940 3.940 3.890 0.050 RESID 9 (P): C 177.400 177.400 178.028 -0.628 RESID 9 (P): CA 65.800 65.800 65.408 0.392 RESID 9 (P): CB 32.000 32.000 31.700 0.300 RESID 10 (Q): N 116.000 116.000 116.050 -0.050 RESID 10 (Q): HA 3.660 3.660 4.011 -0.351 RESID 10 (Q): C 177.500 177.500 178.207 -0.707 RESID 10 (Q): CA 60.300 60.300 59.510 0.790 RESID 10 (Q): CB 27.500 27.500 27.717 -0.217 RESID 10 (Q): H 8.350 8.350 8.374 -0.024 RESID 11 (Q): N 119.200 119.200 119.057 0.143 RESID 11 (Q): HA 4.080 4.080 4.116 -0.036 RESID 11 (Q): C 179.600 179.600 178.296 1.304 RESID 11 (Q): CA 58.900 58.900 58.374 0.526 RESID 11 (Q): CB 28.600 28.600 28.538 0.062 RESID 11 (Q): H 7.680 7.680 7.543 0.137 RESID 12 (I): N 121.300 121.300 114.874 6.426 RESID 12 (I): HA 3.530 3.530 3.821 -0.291 RESID 12 (I): C 177.200 177.200 177.187 0.013 RESID 12 (I): CA 65.300 65.300 64.106 1.194 RESID 12 (I): CB 37.400 37.400 37.215 0.185 RESID 12 (I): H 8.190 8.190 8.310 -0.120 RESID 13 (R): N 120.200 120.200 121.906 -1.706 RESID 13 (R): HA 3.740 3.740 3.897 -0.157 RESID 13 (R): C 177.700 177.700 177.895 -0.195 RESID 13 (R): CA 60.300 60.300 59.961 0.340 RESID 13 (R): CB 28.200 28.200 29.936 -1.736 RESID 13 (R): H 8.320 8.320 7.784 0.536 RESID 14 (D): N 119.200 119.200 117.938 1.262 RESID 14 (D): HA 4.330 4.330 4.522 -0.192 RESID 14 (D): C 178.800 178.800 176.757 2.043 RESID 14 (D): CA 58.000 58.000 56.017 1.984 RESID 14 (D): CB 39.600 39.600 40.123 -0.523 RESID 14 (D): H 8.280 8.280 7.947 0.333 RESID 15 (R): N 120.400 120.400 118.503 1.897 RESID 15 (R): HA 3.970 3.970 4.465 -0.495 RESID 15 (R): C 179.300 179.300 176.860 2.440 RESID 15 (R): CA 59.200 59.200 56.659 2.541 RESID 15 (R): CB 30.000 30.000 31.592 -1.592 RESID 15 (R): H 7.980 7.980 7.576 0.404 RESID 16 (L): N 120.500 120.500 120.073 0.427 RESID 16 (L): HA 3.970 3.970 4.372 -0.402 RESID 16 (L): C 178.500 178.500 177.916 0.584 RESID 16 (L): CA 58.100 58.100 57.830 0.270 RESID 16 (L): CB 41.200 41.200 42.761 -1.561 RESID 16 (L): H 8.210 8.210 8.323 -0.113 RESID 17 (L): N 116.100 116.100 120.015 -3.915 RESID 17 (L): HA 4.000 4.000 4.009 -0.009 RESID 17 (L): C 179.400 179.400 178.346 1.054 RESID 17 (L): CA 57.600 57.600 57.811 -0.211 RESID 17 (L): CB 41.700 41.700 41.372 0.328 RESID 17 (L): H 8.310 8.310 8.403 -0.093 RESID 18 (Q): N 114.300 114.300 114.131 0.169 RESID 18 (Q): HA 4.240 4.240 4.130 0.110 RESID 18 (Q): C 176.700 176.700 178.042 -1.342 RESID 18 (Q): CA 57.000 57.000 56.841 0.159 RESID 18 (Q): CB 28.800 28.800 28.365 0.435 RESID 18 (Q): H 7.460 7.460 7.753 -0.293 RESID 19 (A): N 120.800 120.800 121.359 -0.559 RESID 19 (A): HA 4.490 4.490 4.200 0.290 RESID 19 (A): C 176.000 176.000 177.965 -1.965 RESID 19 (A): CA 52.600 52.600 54.027 -1.427 RESID 19 (A): CB 22.100 22.100 19.102 2.998 RESID 19 (A): H 7.770 7.770 7.297 0.473 RESID 20 (I): N 113.500 113.500 112.438 1.062 RESID 20 (I): HA 5.200 5.200 4.637 0.563 RESID 20 (I): C 173.600 173.600 174.399 -0.799 RESID 20 (I): CA 59.200 59.200 59.032 0.168 RESID 20 (I): CB 41.800 41.800 39.778 2.022 RESID 20 (I): H 7.360 7.360 7.435 -0.075 RESID 21 (D): N 122.500 122.500 118.818 3.682 RESID 21 (D): HA 4.980 4.980 5.094 -0.114 RESID 21 (D): CA 52.100 52.100 51.775 0.325 RESID 21 (D): CB 41.200 41.200 41.306 -0.106 RESID 21 (D): H 8.530 8.530 8.408 0.122 RESID 22 (P): HA 4.450 4.450 4.334 0.116 RESID 22 (P): C 177.500 177.500 176.979 0.521 RESID 22 (P): CA 65.200 65.200 63.775 1.425 RESID 22 (P): CB 31.900 31.900 32.088 -0.188 RESID 23 (Q): N 115.900 115.900 119.065 -3.165 RESID 23 (Q): HA 4.420 4.420 4.163 0.257 RESID 23 (Q): C 174.800 174.800 176.068 -1.268 RESID 23 (Q): CA 55.400 55.400 57.754 -2.354 RESID 23 (Q): CB 28.700 28.700 29.321 -0.621 RESID 23 (Q): H 7.950 7.950 7.927 0.023 RESID 24 (S): N 107.900 107.900 107.673 0.227 RESID 24 (S): HA 3.730 3.730 4.589 -0.859 RESID 24 (S): C 173.200 173.200 174.020 -0.820 RESID 24 (S): CA 60.300 60.300 57.472 2.828 RESID 24 (S): CB 60.300 60.300 64.405 -4.105 RESID 24 (S): H 8.270 8.270 8.049 0.221 RESID 25 (N): N 117.000 117.000 122.172 -5.172 RESID 25 (N): HA 4.530 4.530 4.732 -0.202 RESID 25 (N): C 175.600 175.600 174.998 0.602 RESID 25 (N): CA 52.800 52.800 53.507 -0.707 RESID 25 (N): CB 38.500 38.500 39.131 -0.631 RESID 25 (N): H 8.500 8.500 7.605 0.895 RESID 26 (I): N 122.400 122.400 118.672 3.728 RESID 26 (I): HA 3.820 3.820 4.165 -0.345 RESID 26 (I): C 176.400 176.400 176.848 -0.448 RESID 26 (I): CA 63.600 63.600 61.085 2.515 RESID 26 (I): CB 38.600 38.600 38.688 -0.089 RESID 26 (I): H 8.890 8.890 8.501 0.389 RESID 27 (R): N 127.600 127.600 117.576 10.024 RESID 27 (R): HA 4.530 4.530 3.871 0.659 RESID 27 (R): C 176.000 176.000 176.280 -0.280 RESID 27 (R): CA 56.500 56.500 58.971 -2.471 RESID 27 (R): CB 31.400 31.400 29.054 2.346 RESID 27 (R): H 9.070 9.070 8.462 0.608 RESID 28 (N): N 117.300 117.300 118.546 -1.246 RESID 28 (N): HA 4.930 4.930 4.959 -0.029 RESID 28 (N): C 174.300 174.300 175.095 -0.795 RESID 28 (N): CA 51.600 51.600 51.867 -0.267 RESID 28 (N): CB 39.000 39.000 38.680 0.320 RESID 28 (N): H 7.510 7.510 8.341 -0.831 RESID 29 (M): N 125.700 125.700 124.126 1.574 RESID 29 (M): HA 4.190 4.190 4.190 0.000 RESID 29 (M): C 177.300 177.300 176.559 0.741 RESID 29 (M): CA 57.600 57.600 58.885 -1.285 RESID 29 (M): CB 31.400 31.400 32.861 -1.461 RESID 29 (M): H 8.940 8.940 8.600 0.340 RESID 30 (V): N 118.600 118.600 114.034 4.566 RESID 30 (V): HA 3.520 3.520 3.882 -0.362 RESID 30 (V): C 178.800 178.800 176.149 2.651 RESID 30 (V): CA 66.900 66.900 63.947 2.953 RESID 30 (V): CB 31.500 31.500 30.421 1.079 RESID 30 (V): H 7.910 7.910 7.902 0.008 RESID 31 (A): N 120.600 120.600 121.776 -1.176 RESID 31 (A): HA 4.130 4.130 4.417 -0.287 RESID 31 (A): C 180.300 180.300 178.945 1.355 RESID 31 (A): CA 54.300 54.300 53.959 0.341 RESID 31 (A): CB 18.900 18.900 20.112 -1.212 RESID 31 (A): H 7.270 7.270 7.761 -0.491 RESID 32 (V): N 117.900 117.900 118.486 -0.586 RESID 32 (V): HA 3.380 3.380 3.859 -0.479 RESID 32 (V): C 177.700 177.700 176.884 0.816 RESID 32 (V): CA 67.700 67.700 64.483 3.217 RESID 32 (V): CB 30.900 30.900 32.045 -1.145 RESID 32 (V): H 7.640 7.640 7.350 0.290 RESID 33 (L): N 119.900 119.900 119.824 0.076 RESID 33 (L): HA 3.910 3.910 4.263 -0.353 RESID 33 (L): C 179.900 179.900 178.377 1.523 RESID 33 (L): CA 58.300 58.300 57.198 1.102 RESID 33 (L): CB 40.700 40.700 42.205 -1.505 RESID 33 (L): H 8.450 8.450 8.440 0.011 RESID 34 (E): N 121.200 121.200 119.168 2.032 RESID 34 (E): HA 4.060 4.060 4.130 -0.070 RESID 34 (E): C 179.800 179.800 179.104 0.696 RESID 34 (E): CA 59.800 59.800 59.127 0.673 RESID 34 (E): CB 29.300 29.300 29.288 0.012 RESID 34 (E): H 8.080 8.080 8.191 -0.111 RESID 35 (V): N 122.400 122.400 120.474 1.926 RESID 35 (V): HA 3.600 3.600 3.805 -0.205 RESID 35 (V): C 177.900 177.900 176.880 1.020 RESID 35 (V): CA 67.100 67.100 65.686 1.414 RESID 35 (V): CB 30.900 30.900 31.521 -0.621 RESID 35 (V): H 8.060 8.060 7.396 0.664 RESID 36 (I): N 119.800 119.800 118.484 1.316 RESID 36 (I): HA 3.560 3.560 3.883 -0.323 RESID 36 (I): C 177.500 177.500 178.290 -0.790 RESID 36 (I): CA 64.200 64.200 64.485 -0.285 RESID 36 (I): CB 36.300 36.300 36.591 -0.291 RESID 36 (I): H 8.420 8.420 7.288 1.132 RESID 37 (S): N 114.700 114.700 114.330 0.370 RESID 37 (S): HA 4.290 4.290 4.325 -0.035 RESID 37 (S): C 177.300 177.300 175.320 1.980 RESID 37 (S): CA 61.900 61.900 60.221 1.679 RESID 37 (S): CB 63.100 63.100 62.715 0.385 RESID 37 (S): H 8.430 8.430 7.851 0.579 RESID 38 (S): N 117.200 117.200 117.280 -0.080 RESID 38 (S): HA 4.290 4.290 4.552 -0.262 RESID 38 (S): C 176.700 176.700 176.655 0.045 RESID 38 (S): CA 62.500 62.500 60.228 2.272 RESID 38 (S): CB 63.100 63.100 64.453 -1.353 RESID 38 (S): H 8.200 8.200 7.796 0.404 RESID 39 (L): N 121.600 121.600 124.075 -2.475 RESID 39 (L): HA 4.370 4.370 4.128 0.242 RESID 39 (L): C 178.700 178.700 179.249 -0.549 RESID 39 (L): CA 57.100 57.100 58.200 -1.099 RESID 39 (L): CB 42.800 42.800 41.152 1.648 RESID 39 (L): H 8.150 8.150 8.805 -0.655 RESID 40 (E): N 118.600 118.600 118.581 0.019 RESID 40 (E): HA 3.900 3.900 4.224 -0.324 RESID 40 (E): C 178.100 178.100 177.327 0.773 RESID 40 (E): CA 58.700 58.700 58.851 -0.151 RESID 40 (E): CB 30.300 30.300 29.729 0.571 RESID 40 (E): H 8.190 8.190 8.365 -0.175 RESID 41 (K): N 116.300 116.300 114.147 2.153 RESID 41 (K): HA 4.230 4.230 4.511 -0.281 RESID 41 (K): C 175.800 175.800 175.515 0.285 RESID 41 (K): CA 56.600 56.600 55.850 0.750 RESID 41 (K): CB 33.600 33.600 33.361 0.239 RESID 41 (K): H 7.440 7.440 7.777 -0.337 RESID 42 (Y): N 121.400 121.400 124.360 -2.960 RESID 42 (Y): HA 4.860 4.860 4.814 0.046 RESID 42 (Y): CA 55.400 55.400 55.364 0.036 RESID 42 (Y): CB 39.600 39.600 40.230 -0.630 RESID 42 (Y): H 7.730 7.730 7.883 -0.153 RESID 43 (P): HA 4.760 4.760 4.619 0.141 RESID 43 (P): C 175.800 175.800 175.516 0.284 RESID 43 (P): CA 62.500 62.500 62.515 -0.015 RESID 43 (P): CB 30.300 30.300 30.978 -0.678 RESID 44 (I): N 124.000 124.000 124.955 -0.955 RESID 44 (I): HA 4.470 4.470 4.145 0.325 RESID 44 (I): C 174.300 174.300 176.083 -1.783 RESID 44 (I): CA 60.300 60.300 60.881 -0.581 RESID 44 (I): CB 40.700 40.700 37.941 2.759 RESID 44 (I): H 8.200 8.200 7.877 0.323 RESID 45 (T): N 112.200 112.200 117.047 -4.847 RESID 45 (T): HA 4.530 4.530 4.751 -0.221 RESID 45 (T): C 175.100 175.100 175.062 0.038 RESID 45 (T): CA 59.800 59.800 60.076 -0.276 RESID 45 (T): CB 72.300 72.300 71.162 1.138 RESID 45 (T): H 7.330 7.330 7.866 -0.536 RESID 46 (K): N 121.500 121.500 123.735 -2.235 RESID 46 (K): HA 3.740 3.740 3.853 -0.113 RESID 46 (K): C 178.200 178.200 178.577 -0.377 RESID 46 (K): CA 60.000 60.000 59.554 0.446 RESID 46 (K): CB 32.500 32.500 32.004 0.496 RESID 46 (K): H 9.090 9.090 8.750 0.340 RESID 47 (E): N 118.400 118.400 119.114 -0.714 RESID 47 (E): HA 4.020 4.020 4.037 -0.017 RESID 47 (E): C 179.000 179.000 178.227 0.773 RESID 47 (E): CA 60.800 60.800 59.685 1.115 RESID 47 (E): CB 28.700 28.700 28.774 -0.074 RESID 47 (E): H 9.010 9.010 8.741 0.269 RESID 48 (A): N 122.300 122.300 119.990 2.310 RESID 48 (A): HA 4.270 4.270 4.154 0.116 RESID 48 (A): C 181.900 181.900 179.166 2.734 RESID 48 (A): CA 54.900 54.900 54.036 0.864 RESID 48 (A): CB 18.800 18.800 19.460 -0.660 RESID 48 (A): H 7.860 7.860 7.583 0.277 RESID 49 (L): N 122.200 122.200 121.803 0.397 RESID 49 (L): HA 3.580 3.580 4.074 -0.494 RESID 49 (L): C 179.800 179.800 178.380 1.420 RESID 49 (L): CA 58.700 58.700 57.467 1.233 RESID 49 (L): CB 41.300 41.300 41.433 -0.133 RESID 49 (L): H 8.260 8.260 8.172 0.088 RESID 50 (E): N 120.400 120.400 115.438 4.962 RESID 50 (E): HA 4.040 4.040 4.044 -0.004 RESID 50 (E): C 178.900 178.900 177.748 1.152 RESID 50 (E): CA 59.200 59.200 58.513 0.688 RESID 50 (E): CB 29.200 29.200 29.353 -0.153 RESID 50 (E): H 8.120 8.120 8.428 -0.308 RESID 51 (E): N 118.500 118.500 118.086 0.414 RESID 51 (E): HA 4.050 4.050 4.378 -0.328 RESID 51 (E): C 178.800 178.800 177.403 1.397 RESID 51 (E): CA 59.200 59.200 57.111 2.089 RESID 51 (E): CB 30.300 30.300 30.834 -0.534 RESID 51 (E): H 8.200 8.200 7.694 0.506 RESID 52 (T): N 104.700 104.700 109.122 -4.422 RESID 52 (T): HA 4.090 4.090 4.583 -0.493 RESID 52 (T): C 175.400 175.400 174.759 0.641 RESID 52 (T): CA 63.100 63.100 61.275 1.825 RESID 52 (T): CB 71.800 71.800 69.498 2.302 RESID 52 (T): H 7.840 7.840 7.990 -0.150 RESID 53 (R): N 114.400 114.400 118.237 -3.837 RESID 53 (R): HA 4.110 4.110 3.852 0.258 RESID 53 (R): C 177.200 177.200 176.120 1.080 RESID 53 (R): CA 57.300 57.300 57.872 -0.572 RESID 53 (R): CB 27.500 27.500 28.032 -0.532 RESID 53 (R): H 7.680 7.680 8.102 -0.422 RESID 54 (L): N 117.200 117.200 118.327 -1.127 RESID 54 (L): HA 3.810 3.810 4.165 -0.355 RESID 54 (L): C 178.200 178.200 177.431 0.769 RESID 54 (L): CA 58.700 58.700 56.790 1.910 RESID 54 (L): CB 43.400 43.400 41.409 1.991 RESID 54 (L): H 7.460 7.460 8.026 -0.566 RESID 55 (G): N 105.900 105.900 105.338 0.562 RESID 55 (G): C 175.500 175.500 175.100 0.400 RESID 55 (G): CA 47.200 47.200 45.887 1.313 RESID 55 (G): H 8.650 8.650 7.949 0.701 RESID 56 (K): N 123.300 123.300 122.575 0.725 RESID 56 (K): HA 4.110 4.110 3.960 0.150 RESID 56 (K): C 178.300 178.300 178.720 -0.420 RESID 56 (K): CA 59.200 59.200 59.468 -0.268 RESID 56 (K): CB 32.500 32.500 32.232 0.268 RESID 56 (K): H 7.210 7.210 8.077 -0.867 RESID 57 (L): N 117.700 117.700 120.152 -2.452 RESID 57 (L): HA 4.180 4.180 4.140 0.040 RESID 57 (L): C 179.600 179.600 178.077 1.523 RESID 57 (L): CA 57.700 57.700 58.135 -0.435 RESID 57 (L): CB 43.400 43.400 42.199 1.201 RESID 57 (L): H 7.900 7.900 8.380 -0.480 RESID 58 (I): N 116.600 116.600 118.940 -2.340 RESID 58 (I): HA 3.680 3.680 3.788 -0.108 RESID 58 (I): C 177.900 177.900 178.549 -0.649 RESID 58 (I): CA 63.100 63.100 63.957 -0.857 RESID 58 (I): CB 35.800 35.800 36.739 -0.939 RESID 58 (I): H 8.640 8.640 7.369 1.271 RESID 59 (N): N 119.600 119.600 118.684 0.916 RESID 59 (N): HA 4.370 4.370 4.438 -0.068 RESID 59 (N): C 176.700 176.700 176.003 0.697 RESID 59 (N): CA 57.000 57.000 56.423 0.577 RESID 59 (N): CB 38.500 38.500 38.495 0.005 RESID 59 (N): H 8.120 8.120 8.423 -0.303 RESID 60 (D): N 119.600 119.600 118.013 1.587 RESID 60 (D): HA 4.380 4.380 4.633 -0.253 RESID 60 (D): C 179.400 179.400 178.564 0.836 RESID 60 (D): CA 57.600 57.600 55.748 1.852 RESID 60 (D): CB 39.600 39.600 41.197 -1.597 RESID 60 (D): H 8.490 8.490 7.419 1.071 RESID 61 (V): N 118.700 118.700 122.876 -4.176 RESID 61 (V): HA 3.750 3.750 3.987 -0.237 RESID 61 (V): C 179.000 179.000 176.847 2.153 RESID 61 (V): CA 65.800 65.800 65.206 0.594 RESID 61 (V): CB 32.500 32.500 31.680 0.820 RESID 61 (V): H 7.930 7.930 8.247 -0.317 RESID 62 (R): N 120.900 120.900 117.685 3.215 RESID 62 (R): HA 3.650 3.650 4.131 -0.481 RESID 62 (R): C 177.100 177.100 177.050 0.050 RESID 62 (R): CA 59.200 59.200 57.988 1.212 RESID 62 (R): CB 29.800 29.800 29.836 -0.036 RESID 62 (R): H 8.620 8.620 7.626 0.994 RESID 63 (K): N 115.700 115.700 117.464 -1.764 RESID 63 (K): HA 3.930 3.930 4.367 -0.437 RESID 63 (K): C 177.600 177.600 177.449 0.151 RESID 63 (K): CA 59.200 59.200 57.266 1.934 RESID 63 (K): CB 33.000 33.000 32.355 0.645 RESID 63 (K): H 7.940 7.940 7.615 0.325 RESID 64 (K): N 115.300 115.300 119.620 -4.320 RESID 64 (K): HA 4.430 4.430 4.283 0.147 RESID 64 (K): C 176.900 176.900 177.835 -0.935 RESID 64 (K): CA 55.400 55.400 58.251 -2.851 RESID 64 (K): CB 34.100 34.100 33.486 0.614 RESID 64 (K): H 7.130 7.130 7.737 -0.607 RESID 65 (T): N 113.500 113.500 112.246 1.254 RESID 65 (T): HA 4.520 4.520 4.375 0.145 RESID 65 (T): C 173.200 173.200 174.296 -1.096 RESID 65 (T): CA 62.000 62.000 62.602 -0.602 RESID 65 (T): CB 69.600 69.600 69.935 -0.335 RESID 65 (T): H 7.250 7.250 7.632 -0.382 RESID 66 (K): N 125.700 125.700 121.256 4.444 RESID 66 (K): HA 4.510 4.510 4.088 0.422 RESID 66 (K): C 175.900 175.900 175.178 0.722 RESID 66 (K): CA 55.400 55.400 56.807 -1.407 RESID 66 (K): CB 32.000 32.000 32.126 -0.126 RESID 66 (K): H 8.500 8.500 8.345 0.155 RESID 67 (N): N 122.100 122.100 121.314 0.786 RESID 67 (N): HA 4.690 4.690 4.637 0.053 RESID 67 (N): C 174.400 174.400 176.498 -2.098 RESID 67 (N): CA 53.200 53.200 53.120 0.081 RESID 67 (N): CB 39.000 39.000 39.319 -0.319 RESID 67 (N): H 8.570 8.570 8.402 0.168 RESID 68 (E): N 128.400 128.400 121.256 7.144 RESID 68 (E): HA 3.990 3.990 4.110 -0.120 RESID 68 (E): C 178.500 178.500 176.566 1.934 RESID 68 (E): CA 59.300 59.300 58.749 0.551 RESID 68 (E): CB 29.800 29.800 29.733 0.067 RESID 68 (E): H 8.850 8.850 9.028 -0.178 RESID 69 (E): N 120.300 120.300 118.193 2.107 RESID 69 (E): HA 4.030 4.030 4.417 -0.387 RESID 69 (E): C 179.000 179.000 177.163 1.837 RESID 69 (E): CA 59.200 59.200 56.525 2.675 RESID 69 (E): CB 29.200 29.200 30.706 -1.506 RESID 69 (E): H 8.190 8.190 8.453 -0.263 RESID 70 (L): N 121.300 121.300 121.954 -0.654 RESID 70 (L): HA 3.870 3.870 4.079 -0.209 RESID 70 (L): C 178.500 178.500 177.676 0.824 RESID 70 (L): CA 58.200 58.200 57.236 0.964 RESID 70 (L): CB 40.700 40.700 41.791 -1.091 RESID 70 (L): H 8.120 8.120 8.501 -0.381 RESID 71 (A): N 121.000 121.000 121.112 -0.112 RESID 71 (A): HA 3.740 3.740 3.936 -0.196 RESID 71 (A): C 180.100 180.100 178.572 1.528 RESID 71 (A): CA 56.500 56.500 55.180 1.320 RESID 71 (A): CB 17.700 17.700 18.247 -0.547 RESID 71 (A): H 8.330 8.330 8.348 -0.018 RESID 72 (K): N 118.200 118.200 117.977 0.223 RESID 72 (K): HA 3.960 3.960 4.211 -0.251 RESID 72 (K): C 179.800 179.800 178.339 1.461 RESID 72 (K): CA 59.800 59.800 58.544 1.256 RESID 72 (K): CB 32.500 32.500 32.221 0.279 RESID 72 (K): H 8.150 8.150 7.640 0.510 RESID 73 (R): N 120.600 120.600 120.467 0.133 RESID 73 (R): HA 3.990 3.990 4.014 -0.024 RESID 73 (R): C 180.100 180.100 178.158 1.942 RESID 73 (R): CA 59.300 59.300 59.412 -0.112 RESID 73 (R): CB 32.000 32.000 30.281 1.719 RESID 73 (R): H 8.140 8.140 8.544 -0.404 RESID 74 (A): N 121.700 121.700 121.593 0.107 RESID 74 (A): HA 3.780 3.780 3.997 -0.217 RESID 74 (A): C 178.100 178.100 178.976 -0.876 RESID 74 (A): CA 54.900 54.900 55.581 -0.680 RESID 74 (A): CB 17.200 17.200 18.345 -1.145 RESID 74 (A): H 8.970 8.970 8.049 0.921 RESID 75 (K): N 117.900 117.900 117.955 -0.055 RESID 75 (K): HA 3.740 3.740 4.064 -0.324 RESID 75 (K): C 178.300 178.300 178.964 -0.664 RESID 75 (K): CA 60.300 60.300 58.878 1.422 RESID 75 (K): CB 32.500 32.500 32.244 0.256 RESID 75 (K): H 8.200 8.200 7.781 0.419 RESID 76 (K): N 118.800 118.800 119.418 -0.618 RESID 76 (K): HA 3.890 3.890 4.007 -0.117 RESID 76 (K): C 179.200 179.200 177.968 1.232 RESID 76 (K): CA 59.800 59.800 58.912 0.888 RESID 76 (K): CB 32.400 32.400 32.453 -0.053 RESID 76 (K): H 7.630 7.630 7.656 -0.026 RESID 77 (L): N 121.400 121.400 118.353 3.047 RESID 77 (L): HA 3.630 3.630 3.824 -0.194 RESID 77 (L): C 178.200 178.200 178.690 -0.490 RESID 77 (L): CA 57.600 57.600 57.033 0.567 RESID 77 (L): CB 41.800 41.800 42.501 -0.701 RESID 77 (L): H 7.430 7.430 7.558 -0.128 RESID 78 (L): N 117.600 117.600 120.195 -2.595 RESID 78 (L): HA 3.760 3.760 3.628 0.132 RESID 78 (L): C 180.300 180.300 178.464 1.836 RESID 78 (L): CA 58.100 58.100 57.874 0.226 RESID 78 (L): CB 41.200 41.200 41.549 -0.349 RESID 78 (L): H 7.960 7.960 8.293 -0.333 RESID 79 (R): N 119.800 119.800 117.277 2.523 RESID 79 (R): HA 4.110 4.110 3.907 0.203 RESID 79 (R): C 179.500 179.500 178.331 1.169 RESID 79 (R): CA 59.200 59.200 58.481 0.719 RESID 79 (R): CB 29.700 29.700 29.549 0.151 RESID 79 (R): H 8.110 8.110 7.777 0.333 RESID 80 (S): N 117.800 117.800 114.951 2.849 RESID 80 (S): HA 4.310 4.310 4.196 0.114 RESID 80 (S): C 177.000 177.000 174.909 2.091 RESID 80 (S): CA 61.500 61.500 60.041 1.460 RESID 80 (S): CB 62.500 62.500 63.260 -0.759 RESID 80 (S): H 7.870 7.870 7.482 0.388 RESID 81 (W): N 123.300 123.300 117.587 5.713 RESID 81 (W): HA 4.810 4.810 5.012 -0.202 RESID 81 (W): C 178.200 178.200 176.505 1.695 RESID 81 (W): CA 56.500 56.500 55.808 0.692 RESID 81 (W): CB 29.200 29.200 28.784 0.416 RESID 81 (W): H 8.010 8.010 7.048 0.962 RESID 82 (Q): N 120.400 120.400 122.370 -1.970 RESID 82 (Q): HA 4.080 4.080 3.934 0.146 RESID 82 (Q): C 177.600 177.600 177.576 0.024 RESID 82 (Q): CA 59.200 59.200 59.908 -0.708 RESID 82 (Q): CB 28.200 28.200 28.440 -0.240 RESID 82 (Q): H 8.080 8.080 8.121 -0.041 RESID 83 (K): N 115.600 115.600 118.178 -2.578 RESID 83 (K): HA 4.220 4.220 4.106 0.114 RESID 83 (K): C 177.400 177.400 177.565 -0.165 RESID 83 (K): CA 57.600 57.600 58.844 -1.244 RESID 83 (K): CB 32.500 32.500 32.014 0.486 RESID 83 (K): H 7.770 7.770 8.425 -0.655 RESID 84 (L): N 117.900 117.900 118.470 -0.570 RESID 84 (L): HA 4.280 4.280 4.441 -0.161 RESID 84 (L): C 177.500 177.500 178.511 -1.011 RESID 84 (L): CA 56.000 56.000 56.155 -0.155 RESID 84 (L): CB 42.900 42.900 43.474 -0.574 RESID 84 (L): H 7.670 7.670 7.843 -0.173 RESID 85 (I): N 115.400 115.400 112.898 2.502 RESID 85 (I): HA 4.130 4.130 4.282 -0.152 RESID 85 (I): C 175.100 175.100 176.401 -1.301 RESID 85 (I): CA 61.400 61.400 62.500 -1.100 RESID 85 (I): CB 39.600 39.600 38.771 0.829 RESID 85 (I): H 7.490 7.490 8.088 -0.598 N HA C CA CB H RESID 8 (S): 0.682 0.332 ----- -0.119 -0.083 0.137 RESID 9 (P): ----- 0.050 -0.628 0.392 0.300 ----- RESID 10 (Q): -0.050 -0.351 -0.707 0.790 -0.217 -0.024 RESID 11 (Q): 0.143 -0.036 1.304 0.526 0.062 0.137 RESID 12 (I): 6.426 -0.291 0.013 1.194 0.185 -0.120 RESID 13 (R): -1.706 -0.157 -0.195 0.340 -1.736 0.536 RESID 14 (D): 1.262 -0.192 2.043 1.984 -0.523 0.333 RESID 15 (R): 1.897 -0.495 2.440 2.541 -1.592 0.404 RESID 16 (L): 0.427 -0.402 0.584 0.270 -1.561 -0.113 RESID 17 (L): -3.915 -0.009 1.054 -0.211 0.328 -0.093 RESID 18 (Q): 0.169 0.110 -1.342 0.159 0.435 -0.293 RESID 19 (A): -0.559 0.290 -1.965 -1.427 2.998 0.473 RESID 20 (I): 1.062 0.563 -0.799 0.168 2.022 -0.075 RESID 21 (D): 3.682 -0.114 ----- 0.325 -0.106 0.122 RESID 22 (P): ----- 0.116 0.521 1.425 -0.188 ----- RESID 23 (Q): -3.165 0.257 -1.268 -2.354 -0.621 0.023 RESID 24 (S): 0.227 -0.859 -0.820 2.828 -4.105 0.221 RESID 25 (N): -5.172 -0.202 0.602 -0.707 -0.631 0.895 RESID 26 (I): 3.728 -0.345 -0.448 2.515 -0.089 0.389 RESID 27 (R): 10.024 0.659 -0.280 -2.471 2.346 0.608 RESID 28 (N): -1.246 -0.029 -0.795 -0.267 0.320 -0.831 RESID 29 (M): 1.574 0.000 0.741 -1.285 -1.461 0.340 RESID 30 (V): 4.566 -0.362 2.651 2.953 1.079 0.008 RESID 31 (A): -1.176 -0.287 1.355 0.341 -1.212 -0.491 RESID 32 (V): -0.586 -0.479 0.816 3.217 -1.145 0.290 RESID 33 (L): 0.076 -0.353 1.523 1.102 -1.505 0.011 RESID 34 (E): 2.032 -0.070 0.696 0.673 0.012 -0.111 RESID 35 (V): 1.926 -0.205 1.020 1.414 -0.621 0.664 RESID 36 (I): 1.316 -0.323 -0.790 -0.285 -0.291 1.132 RESID 37 (S): 0.370 -0.035 1.980 1.679 0.385 0.579 RESID 38 (S): -0.080 -0.262 0.045 2.272 -1.353 0.404 RESID 39 (L): -2.475 0.242 -0.549 -1.099 1.648 -0.655 RESID 40 (E): 0.019 -0.324 0.773 -0.151 0.571 -0.175 RESID 41 (K): 2.153 -0.281 0.285 0.750 0.239 -0.337 RESID 42 (Y): -2.960 0.046 ----- 0.036 -0.630 -0.153 RESID 43 (P): ----- 0.141 0.284 -0.015 -0.678 ----- RESID 44 (I): -0.955 0.325 -1.783 -0.581 2.759 0.323 RESID 45 (T): -4.847 -0.221 0.038 -0.276 1.138 -0.536 RESID 46 (K): -2.235 -0.113 -0.377 0.446 0.496 0.340 RESID 47 (E): -0.714 -0.017 0.773 1.115 -0.074 0.269 RESID 48 (A): 2.310 0.116 2.734 0.864 -0.660 0.277 RESID 49 (L): 0.397 -0.494 1.420 1.233 -0.133 0.088 RESID 50 (E): 4.962 -0.004 1.152 0.688 -0.153 -0.308 RESID 51 (E): 0.414 -0.328 1.397 2.089 -0.534 0.506 RESID 52 (T): -4.422 -0.493 0.641 1.825 2.302 -0.150 RESID 53 (R): -3.837 0.258 1.080 -0.572 -0.532 -0.422 RESID 54 (L): -1.127 -0.355 0.769 1.910 1.991 -0.566 RESID 55 (G): 0.562 ----- 0.400 1.313 ----- 0.701 RESID 56 (K): 0.725 0.150 -0.420 -0.268 0.268 -0.867 RESID 57 (L): -2.452 0.040 1.523 -0.435 1.201 -0.480 RESID 58 (I): -2.340 -0.108 -0.649 -0.857 -0.939 1.271 RESID 59 (N): 0.916 -0.068 0.697 0.577 0.005 -0.303 RESID 60 (D): 1.587 -0.253 0.836 1.852 -1.597 1.071 RESID 61 (V): -4.176 -0.237 2.153 0.594 0.820 -0.317 RESID 62 (R): 3.215 -0.481 0.050 1.212 -0.036 0.994 RESID 63 (K): -1.764 -0.437 0.151 1.934 0.645 0.325 RESID 64 (K): -4.320 0.147 -0.935 -2.851 0.614 -0.607 RESID 65 (T): 1.254 0.145 -1.096 -0.602 -0.335 -0.382 RESID 66 (K): 4.444 0.422 0.722 -1.407 -0.126 0.155 RESID 67 (N): 0.786 0.053 -2.098 0.081 -0.319 0.168 RESID 68 (E): 7.144 -0.120 1.934 0.551 0.067 -0.178 RESID 69 (E): 2.107 -0.387 1.837 2.675 -1.506 -0.263 RESID 70 (L): -0.654 -0.209 0.824 0.964 -1.091 -0.381 RESID 71 (A): -0.112 -0.196 1.528 1.320 -0.547 -0.018 RESID 72 (K): 0.223 -0.251 1.461 1.256 0.279 0.510 RESID 73 (R): 0.133 -0.024 1.942 -0.112 1.719 -0.404 RESID 74 (A): 0.107 -0.217 -0.876 -0.680 -1.145 0.921 RESID 75 (K): -0.055 -0.324 -0.664 1.422 0.256 0.419 RESID 76 (K): -0.618 -0.117 1.232 0.888 -0.053 -0.026 RESID 77 (L): 3.047 -0.194 -0.490 0.567 -0.701 -0.128 RESID 78 (L): -2.595 0.132 1.836 0.226 -0.349 -0.333 RESID 79 (R): 2.523 0.203 1.169 0.719 0.151 0.333 RESID 80 (S): 2.849 0.114 2.091 1.460 -0.759 0.388 RESID 81 (W): 5.713 -0.202 1.695 0.692 0.416 0.962 RESID 82 (Q): -1.970 0.146 0.024 -0.708 -0.240 -0.041 RESID 83 (K): -2.578 0.114 -0.165 -1.244 0.486 -0.655 RESID 84 (L): -0.570 -0.161 -1.011 -0.155 -0.574 -0.173 RESID 85 (I): 2.502 -0.152 -1.301 -1.100 0.829 -0.598 DATA CS_STAT_INFO N RMS: 2.828 ppm Count: 76 Average Difference: -0.359 +/- 2.824 ppm DATA CS_STAT_INFO HA RMS: 0.280 ppm Count: 80 Average Difference: 0.100 +/- 0.263 ppm DATA CS_STAT_INFO C RMS: 1.226 ppm Count: 76 Average Difference: -0.444 +/- 1.150 ppm DATA CS_STAT_INFO CA RMS: 1.326 ppm Count: 79 Average Difference: -0.480 +/- 1.244 ppm DATA CS_STAT_INFO CB RMS: 1.120 ppm Count: 78 Average Difference: 0.056 +/- 1.126 ppm DATA CS_STAT_INFO HN RMS: 0.483 ppm Count: 76 Average Difference: -0.082 +/- 0.480 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 7 (A): N 123.700 123.700 122.427 1.273 RESID 7 (A): HA 4.420 4.420 4.441 -0.021 RESID 7 (A): C 176.700 176.700 175.082 1.618 RESID 7 (A): CA 51.600 51.600 51.846 -0.247 RESID 7 (A): CB 19.900 19.900 20.468 -0.568 RESID 7 (A): H 8.040 8.040 7.825 0.215 RESID 8 (S): N 117.100 117.100 116.364 0.736 RESID 8 (S): HA 4.750 4.750 4.282 0.468 RESID 8 (S): CA 56.000 56.000 56.435 -0.435 RESID 8 (S): CB 63.300 63.300 63.557 -0.257 RESID 8 (S): H 8.430 8.430 8.271 0.159 RESID 9 (P): HA 3.940 3.940 3.914 0.026 RESID 9 (P): C 177.400 177.400 177.669 -0.269 RESID 9 (P): CA 65.800 65.800 65.226 0.574 RESID 9 (P): CB 32.000 32.000 31.783 0.217 RESID 10 (Q): N 116.000 116.000 116.463 -0.463 RESID 10 (Q): HA 3.660 3.660 4.068 -0.408 RESID 10 (Q): C 177.500 177.500 178.328 -0.828 RESID 10 (Q): CA 60.300 60.300 59.525 0.775 RESID 10 (Q): CB 27.500 27.500 27.275 0.225 RESID 10 (Q): H 8.350 8.350 8.197 0.153 RESID 11 (Q): N 119.200 119.200 119.625 -0.425 RESID 11 (Q): HA 4.080 4.080 4.165 -0.085 RESID 11 (Q): C 179.600 179.600 178.258 1.342 RESID 11 (Q): CA 58.900 58.900 58.321 0.579 RESID 11 (Q): CB 28.600 28.600 28.624 -0.024 RESID 11 (Q): H 7.680 7.680 7.772 -0.092 RESID 12 (I): N 121.300 121.300 116.116 5.184 RESID 12 (I): HA 3.530 3.530 3.881 -0.351 RESID 12 (I): C 177.200 177.200 177.264 -0.064 RESID 12 (I): CA 65.300 65.300 63.578 1.722 RESID 12 (I): CB 37.400 37.400 37.687 -0.287 RESID 12 (I): H 8.190 8.190 7.774 0.416 RESID 13 (R): N 120.200 120.200 121.783 -1.583 RESID 13 (R): HA 3.740 3.740 3.911 -0.171 RESID 13 (R): C 177.700 177.700 178.011 -0.311 RESID 13 (R): CA 60.300 60.300 59.938 0.362 RESID 13 (R): CB 28.200 28.200 29.968 -1.768 RESID 13 (R): H 8.320 8.320 8.034 0.286 RESID 14 (D): N 119.200 119.200 118.220 0.980 RESID 14 (D): HA 4.330 4.330 4.537 -0.207 RESID 14 (D): C 178.800 178.800 176.726 2.074 RESID 14 (D): CA 58.000 58.000 55.886 2.114 RESID 14 (D): CB 39.600 39.600 40.225 -0.625 RESID 14 (D): H 8.280 8.280 7.888 0.392 RESID 15 (R): N 120.400 120.400 118.228 2.172 RESID 15 (R): HA 3.970 3.970 4.421 -0.451 RESID 15 (R): C 179.300 179.300 176.783 2.517 RESID 15 (R): CA 59.200 59.200 56.566 2.634 RESID 15 (R): CB 30.000 30.000 31.968 -1.968 RESID 15 (R): H 7.980 7.980 7.570 0.410 RESID 16 (L): N 120.500 120.500 119.012 1.488 RESID 16 (L): HA 3.970 3.970 4.525 -0.555 RESID 16 (L): C 178.500 178.500 177.095 1.405 RESID 16 (L): CA 58.100 58.100 57.213 0.887 RESID 16 (L): CB 41.200 41.200 43.567 -2.367 RESID 16 (L): H 8.210 8.210 8.360 -0.150 RESID 17 (L): N 116.100 116.100 120.490 -4.390 RESID 17 (L): HA 4.000 4.000 4.099 -0.099 RESID 17 (L): C 179.400 179.400 178.545 0.855 RESID 17 (L): CA 57.600 57.600 57.687 -0.087 RESID 17 (L): CB 41.700 41.700 41.392 0.308 RESID 17 (L): H 8.310 8.310 8.324 -0.014 RESID 18 (Q): N 114.300 114.300 116.005 -1.705 RESID 18 (Q): HA 4.240 4.240 4.167 0.073 RESID 18 (Q): C 176.700 176.700 177.411 -0.711 RESID 18 (Q): CA 57.000 57.000 56.877 0.123 RESID 18 (Q): CB 28.800 28.800 28.257 0.543 RESID 18 (Q): H 7.460 7.460 7.366 0.094 RESID 19 (A): N 120.800 120.800 121.086 -0.286 RESID 19 (A): HA 4.490 4.490 4.187 0.303 RESID 19 (A): C 176.000 176.000 177.724 -1.724 RESID 19 (A): CA 52.600 52.600 53.852 -1.252 RESID 19 (A): CB 22.100 22.100 18.836 3.264 RESID 19 (A): H 7.770 7.770 8.077 -0.307 RESID 20 (I): N 113.500 113.500 111.737 1.763 RESID 20 (I): HA 5.200 5.200 4.524 0.676 RESID 20 (I): C 173.600 173.600 174.059 -0.459 RESID 20 (I): CA 59.200 59.200 59.203 -0.003 RESID 20 (I): CB 41.800 41.800 39.864 1.936 RESID 20 (I): H 7.360 7.360 7.293 0.067 RESID 21 (D): N 122.500 122.500 119.301 3.199 RESID 21 (D): HA 4.980 4.980 5.090 -0.110 RESID 21 (D): CA 52.100 52.100 51.694 0.406 RESID 21 (D): CB 41.200 41.200 41.883 -0.683 RESID 21 (D): H 8.530 8.530 8.290 0.240 RESID 22 (P): HA 4.450 4.450 4.398 0.052 RESID 22 (P): C 177.500 177.500 177.417 0.083 RESID 22 (P): CA 65.200 65.200 64.349 0.851 RESID 22 (P): CB 31.900 31.900 32.418 -0.518 RESID 23 (Q): N 115.900 115.900 119.452 -3.552 RESID 23 (Q): HA 4.420 4.420 4.155 0.265 RESID 23 (Q): C 174.800 174.800 176.110 -1.310 RESID 23 (Q): CA 55.400 55.400 58.248 -2.848 RESID 23 (Q): CB 28.700 28.700 29.426 -0.726 RESID 23 (Q): H 7.950 7.950 8.109 -0.159 RESID 24 (S): N 107.900 107.900 106.466 1.434 RESID 24 (S): HA 3.730 3.730 4.585 -0.855 RESID 24 (S): C 173.200 173.200 173.807 -0.607 RESID 24 (S): CA 60.300 60.300 57.477 2.823 RESID 24 (S): CB 60.300 60.300 64.262 -3.962 RESID 24 (S): H 8.270 8.270 8.238 0.032 RESID 25 (N): N 117.000 117.000 121.982 -4.982 RESID 25 (N): HA 4.530 4.530 4.734 -0.204 RESID 25 (N): C 175.600 175.600 174.886 0.714 RESID 25 (N): CA 52.800 52.800 54.155 -1.355 RESID 25 (N): CB 38.500 38.500 39.511 -1.011 RESID 25 (N): H 8.500 8.500 7.862 0.638 RESID 26 (I): N 122.400 122.400 117.442 4.958 RESID 26 (I): HA 3.820 3.820 4.145 -0.325 RESID 26 (I): C 176.400 176.400 176.652 -0.252 RESID 26 (I): CA 63.600 63.600 61.053 2.547 RESID 26 (I): CB 38.600 38.600 39.461 -0.861 RESID 26 (I): H 8.890 8.890 8.444 0.446 RESID 27 (R): N 127.600 127.600 117.799 9.801 RESID 27 (R): HA 4.530 4.530 3.845 0.685 RESID 27 (R): C 176.000 176.000 176.579 -0.579 RESID 27 (R): CA 56.500 56.500 58.946 -2.446 RESID 27 (R): CB 31.400 31.400 28.964 2.436 RESID 27 (R): H 9.070 9.070 8.416 0.654 RESID 28 (N): N 117.300 117.300 119.012 -1.712 RESID 28 (N): HA 4.930 4.930 4.950 -0.020 RESID 28 (N): C 174.300 174.300 175.146 -0.846 RESID 28 (N): CA 51.600 51.600 51.882 -0.282 RESID 28 (N): CB 39.000 39.000 38.355 0.645 RESID 28 (N): H 7.510 7.510 8.328 -0.818 RESID 29 (M): N 125.700 125.700 122.694 3.006 RESID 29 (M): HA 4.190 4.190 4.167 0.023 RESID 29 (M): C 177.300 177.300 176.866 0.434 RESID 29 (M): CA 57.600 57.600 59.111 -1.511 RESID 29 (M): CB 31.400 31.400 32.724 -1.324 RESID 29 (M): H 8.940 8.940 7.964 0.976 RESID 30 (V): N 118.600 118.600 118.090 0.510 RESID 30 (V): HA 3.520 3.520 3.743 -0.223 RESID 30 (V): C 178.800 178.800 176.312 2.488 RESID 30 (V): CA 66.900 66.900 64.453 2.447 RESID 30 (V): CB 31.500 31.500 31.581 -0.081 RESID 30 (V): H 7.910 7.910 7.888 0.022 RESID 31 (A): N 120.600 120.600 120.622 -0.022 RESID 31 (A): HA 4.130 4.130 4.252 -0.122 RESID 31 (A): C 180.300 180.300 179.418 0.882 RESID 31 (A): CA 54.300 54.300 54.778 -0.478 RESID 31 (A): CB 18.900 18.900 18.927 -0.027 RESID 31 (A): H 7.270 7.270 7.727 -0.457 RESID 32 (V): N 117.900 117.900 119.399 -1.499 RESID 32 (V): HA 3.380 3.380 3.793 -0.413 RESID 32 (V): C 177.700 177.700 177.280 0.420 RESID 32 (V): CA 67.700 67.700 65.157 2.542 RESID 32 (V): CB 30.900 30.900 32.120 -1.220 RESID 32 (V): H 7.640 7.640 7.431 0.209 RESID 33 (L): N 119.900 119.900 118.814 1.086 RESID 33 (L): HA 3.910 3.910 4.141 -0.231 RESID 33 (L): C 179.900 179.900 178.319 1.581 RESID 33 (L): CA 58.300 58.300 57.578 0.722 RESID 33 (L): CB 40.700 40.700 41.843 -1.143 RESID 33 (L): H 8.450 8.450 8.257 0.193 RESID 34 (E): N 121.200 121.200 118.881 2.319 RESID 34 (E): HA 4.060 4.060 4.124 -0.064 RESID 34 (E): C 179.800 179.800 178.646 1.154 RESID 34 (E): CA 59.800 59.800 59.419 0.381 RESID 34 (E): CB 29.300 29.300 29.475 -0.175 RESID 34 (E): H 8.080 8.080 7.405 0.675 RESID 35 (V): N 122.400 122.400 120.142 2.258 RESID 35 (V): HA 3.600 3.600 3.829 -0.229 RESID 35 (V): C 177.900 177.900 177.704 0.196 RESID 35 (V): CA 67.100 67.100 65.475 1.625 RESID 35 (V): CB 30.900 30.900 31.558 -0.658 RESID 35 (V): H 8.060 8.060 7.478 0.582 RESID 36 (I): N 119.800 119.800 120.131 -0.331 RESID 36 (I): HA 3.560 3.560 3.812 -0.252 RESID 36 (I): C 177.500 177.500 178.057 -0.557 RESID 36 (I): CA 64.200 64.200 64.876 -0.676 RESID 36 (I): CB 36.300 36.300 36.496 -0.196 RESID 36 (I): H 8.420 8.420 7.524 0.896 RESID 37 (S): N 114.700 114.700 113.194 1.506 RESID 37 (S): HA 4.290 4.290 4.340 -0.050 RESID 37 (S): C 177.300 177.300 174.949 2.351 RESID 37 (S): CA 61.900 61.900 59.893 2.007 RESID 37 (S): CB 63.100 63.100 62.342 0.758 RESID 37 (S): H 8.430 8.430 7.806 0.624 RESID 38 (S): N 117.200 117.200 116.982 0.218 RESID 38 (S): HA 4.290 4.290 4.537 -0.247 RESID 38 (S): C 176.700 176.700 176.229 0.471 RESID 38 (S): CA 62.500 62.500 60.059 2.441 RESID 38 (S): CB 63.100 63.100 64.508 -1.408 RESID 38 (S): H 8.200 8.200 7.921 0.279 RESID 39 (L): N 121.600 121.600 123.656 -2.056 RESID 39 (L): HA 4.370 4.370 4.118 0.252 RESID 39 (L): C 178.700 178.700 179.067 -0.367 RESID 39 (L): CA 57.100 57.100 58.274 -1.174 RESID 39 (L): CB 42.800 42.800 41.298 1.502 RESID 39 (L): H 8.150 8.150 8.468 -0.318 RESID 40 (E): N 118.600 118.600 116.623 1.977 RESID 40 (E): HA 3.900 3.900 4.265 -0.365 RESID 40 (E): C 178.100 178.100 177.022 1.078 RESID 40 (E): CA 58.700 58.700 58.465 0.235 RESID 40 (E): CB 30.300 30.300 29.426 0.874 RESID 40 (E): H 8.190 8.190 8.195 -0.005 RESID 41 (K): N 116.300 116.300 115.734 0.566 RESID 41 (K): HA 4.230 4.230 4.508 -0.278 RESID 41 (K): C 175.800 175.800 175.680 0.120 RESID 41 (K): CA 56.600 56.600 55.494 1.106 RESID 41 (K): CB 33.600 33.600 32.815 0.785 RESID 41 (K): H 7.440 7.440 7.949 -0.509 RESID 42 (Y): N 121.400 121.400 124.381 -2.981 RESID 42 (Y): HA 4.860 4.860 4.831 0.029 RESID 42 (Y): CA 55.400 55.400 55.292 0.108 RESID 42 (Y): CB 39.600 39.600 39.903 -0.303 RESID 42 (Y): H 7.730 7.730 7.873 -0.143 RESID 43 (P): HA 4.760 4.760 4.410 0.350 RESID 43 (P): C 175.800 175.800 175.823 -0.023 RESID 43 (P): CA 62.500 62.500 62.989 -0.488 RESID 43 (P): CB 30.300 30.300 30.600 -0.300 RESID 44 (I): N 124.000 124.000 126.153 -2.153 RESID 44 (I): HA 4.470 4.470 4.222 0.248 RESID 44 (I): C 174.300 174.300 175.907 -1.607 RESID 44 (I): CA 60.300 60.300 60.443 -0.143 RESID 44 (I): CB 40.700 40.700 38.266 2.434 RESID 44 (I): H 8.200 8.200 7.816 0.384 RESID 45 (T): N 112.200 112.200 116.882 -4.682 RESID 45 (T): HA 4.530 4.530 4.626 -0.096 RESID 45 (T): C 175.100 175.100 175.337 -0.237 RESID 45 (T): CA 59.800 59.800 60.182 -0.382 RESID 45 (T): CB 72.300 72.300 70.925 1.375 RESID 45 (T): H 7.330 7.330 7.989 -0.659 RESID 46 (K): N 121.500 121.500 124.483 -2.983 RESID 46 (K): HA 3.740 3.740 3.913 -0.173 RESID 46 (K): C 178.200 178.200 178.324 -0.124 RESID 46 (K): CA 60.000 60.000 59.549 0.451 RESID 46 (K): CB 32.500 32.500 31.973 0.527 RESID 46 (K): H 9.090 9.090 8.768 0.322 RESID 47 (E): N 118.400 118.400 119.002 -0.602 RESID 47 (E): HA 4.020 4.020 4.069 -0.049 RESID 47 (E): C 179.000 179.000 177.751 1.249 RESID 47 (E): CA 60.800 60.800 59.061 1.739 RESID 47 (E): CB 28.700 28.700 29.358 -0.658 RESID 47 (E): H 9.010 9.010 8.707 0.303 RESID 48 (A): N 122.300 122.300 121.332 0.968 RESID 48 (A): HA 4.270 4.270 4.309 -0.039 RESID 48 (A): C 181.900 181.900 179.401 2.499 RESID 48 (A): CA 54.900 54.900 53.627 1.272 RESID 48 (A): CB 18.800 18.800 19.692 -0.891 RESID 48 (A): H 7.860 7.860 7.568 0.292 RESID 49 (L): N 122.200 122.200 122.033 0.167 RESID 49 (L): HA 3.580 3.580 4.026 -0.446 RESID 49 (L): C 179.800 179.800 178.256 1.544 RESID 49 (L): CA 58.700 58.700 57.696 1.004 RESID 49 (L): CB 41.300 41.300 41.338 -0.038 RESID 49 (L): H 8.260 8.260 8.219 0.041 RESID 50 (E): N 120.400 120.400 117.570 2.830 RESID 50 (E): HA 4.040 4.040 4.011 0.029 RESID 50 (E): C 178.900 178.900 179.371 -0.471 RESID 50 (E): CA 59.200 59.200 58.994 0.206 RESID 50 (E): CB 29.200 29.200 29.084 0.116 RESID 50 (E): H 8.120 8.120 8.445 -0.325 RESID 51 (E): N 118.500 118.500 121.213 -2.713 RESID 51 (E): HA 4.050 4.050 4.178 -0.128 RESID 51 (E): C 178.800 178.800 178.893 -0.093 RESID 51 (E): CA 59.200 59.200 58.818 0.382 RESID 51 (E): CB 30.300 30.300 29.814 0.486 RESID 51 (E): H 8.200 8.200 8.084 0.116 RESID 52 (T): N 104.700 104.700 110.369 -5.669 RESID 52 (T): HA 4.090 4.090 4.206 -0.116 RESID 52 (T): C 175.400 175.400 175.228 0.172 RESID 52 (T): CA 63.100 63.100 63.259 -0.159 RESID 52 (T): CB 71.800 71.800 68.661 3.139 RESID 52 (T): H 7.840 7.840 8.453 -0.613 RESID 53 (R): N 114.400 114.400 117.432 -3.032 RESID 53 (R): HA 4.110 4.110 3.923 0.187 RESID 53 (R): C 177.200 177.200 175.976 1.224 RESID 53 (R): CA 57.300 57.300 57.110 0.190 RESID 53 (R): CB 27.500 27.500 27.142 0.357 RESID 53 (R): H 7.680 7.680 7.570 0.110 RESID 54 (L): N 117.200 117.200 117.564 -0.364 RESID 54 (L): HA 3.810 3.810 4.079 -0.269 RESID 54 (L): C 178.200 178.200 177.087 1.113 RESID 54 (L): CA 58.700 58.700 57.161 1.539 RESID 54 (L): CB 43.400 43.400 41.472 1.928 RESID 54 (L): H 7.460 7.460 7.430 0.030 RESID 55 (G): N 105.900 105.900 104.102 1.798 RESID 55 (G): C 175.500 175.500 175.053 0.447 RESID 55 (G): CA 47.200 47.200 45.848 1.352 RESID 55 (G): H 8.650 8.650 7.756 0.894 RESID 56 (K): N 123.300 123.300 123.206 0.094 RESID 56 (K): HA 4.110 4.110 3.965 0.145 RESID 56 (K): C 178.300 178.300 178.954 -0.654 RESID 56 (K): CA 59.200 59.200 58.502 0.698 RESID 56 (K): CB 32.500 32.500 31.996 0.504 RESID 56 (K): H 7.210 7.210 7.976 -0.766 RESID 57 (L): N 117.700 117.700 115.798 1.902 RESID 57 (L): HA 4.180 4.180 4.282 -0.102 RESID 57 (L): C 179.600 179.600 178.674 0.926 RESID 57 (L): CA 57.700 57.700 58.230 -0.530 RESID 57 (L): CB 43.400 43.400 41.370 2.030 RESID 57 (L): H 7.900 7.900 8.019 -0.119 RESID 58 (I): N 116.600 116.600 120.676 -4.076 RESID 58 (I): HA 3.680 3.680 3.799 -0.119 RESID 58 (I): C 177.900 177.900 178.351 -0.451 RESID 58 (I): CA 63.100 63.100 64.230 -1.130 RESID 58 (I): CB 35.800 35.800 36.658 -0.858 RESID 58 (I): H 8.640 8.640 7.303 1.337 RESID 59 (N): N 119.600 119.600 117.132 2.468 RESID 59 (N): HA 4.370 4.370 4.518 -0.148 RESID 59 (N): C 176.700 176.700 175.548 1.152 RESID 59 (N): CA 57.000 57.000 55.749 1.251 RESID 59 (N): CB 38.500 38.500 38.426 0.074 RESID 59 (N): H 8.120 8.120 8.571 -0.451 RESID 60 (D): N 119.600 119.600 118.558 1.042 RESID 60 (D): HA 4.380 4.380 4.646 -0.266 RESID 60 (D): C 179.400 179.400 178.102 1.298 RESID 60 (D): CA 57.600 57.600 56.546 1.054 RESID 60 (D): CB 39.600 39.600 41.339 -1.739 RESID 60 (D): H 8.490 8.490 7.296 1.194 RESID 61 (V): N 118.700 118.700 122.842 -4.142 RESID 61 (V): HA 3.750 3.750 3.955 -0.205 RESID 61 (V): C 179.000 179.000 177.058 1.942 RESID 61 (V): CA 65.800 65.800 64.803 0.997 RESID 61 (V): CB 32.500 32.500 32.086 0.414 RESID 61 (V): H 7.930 7.930 8.243 -0.313 RESID 62 (R): N 120.900 120.900 117.155 3.745 RESID 62 (R): HA 3.650 3.650 4.253 -0.603 RESID 62 (R): C 177.100 177.100 176.861 0.239 RESID 62 (R): CA 59.200 59.200 58.254 0.946 RESID 62 (R): CB 29.800 29.800 29.893 -0.093 RESID 62 (R): H 8.620 8.620 7.800 0.820 RESID 63 (K): N 115.700 115.700 117.468 -1.768 RESID 63 (K): HA 3.930 3.930 4.306 -0.376 RESID 63 (K): C 177.600 177.600 178.064 -0.464 RESID 63 (K): CA 59.200 59.200 57.358 1.842 RESID 63 (K): CB 33.000 33.000 32.436 0.564 RESID 63 (K): H 7.940 7.940 7.588 0.352 RESID 64 (K): N 115.300 115.300 119.703 -4.403 RESID 64 (K): HA 4.430 4.430 4.226 0.204 RESID 64 (K): C 176.900 176.900 176.770 0.130 RESID 64 (K): CA 55.400 55.400 57.865 -2.465 RESID 64 (K): CB 34.100 34.100 33.039 1.061 RESID 64 (K): H 7.130 7.130 7.982 -0.852 RESID 65 (T): N 113.500 113.500 113.693 -0.193 RESID 65 (T): HA 4.520 4.520 4.527 -0.007 RESID 65 (T): C 173.200 173.200 171.981 1.219 RESID 65 (T): CA 62.000 62.000 60.594 1.406 RESID 65 (T): CB 69.600 69.600 70.884 -1.284 RESID 65 (T): H 7.250 7.250 7.885 -0.635 RESID 66 (K): N 125.700 125.700 123.564 2.136 RESID 66 (K): HA 4.510 4.510 4.503 0.007 RESID 66 (K): C 175.900 175.900 175.125 0.775 RESID 66 (K): CA 55.400 55.400 54.789 0.611 RESID 66 (K): CB 32.000 32.000 31.684 0.316 RESID 66 (K): H 8.500 8.500 8.543 -0.043 RESID 67 (N): N 122.100 122.100 123.167 -1.067 RESID 67 (N): HA 4.690 4.690 4.629 0.061 RESID 67 (N): C 174.400 174.400 176.667 -2.267 RESID 67 (N): CA 53.200 53.200 53.410 -0.210 RESID 67 (N): CB 39.000 39.000 39.436 -0.436 RESID 67 (N): H 8.570 8.570 8.339 0.231 RESID 68 (E): N 128.400 128.400 123.573 4.827 RESID 68 (E): HA 3.990 3.990 3.957 0.033 RESID 68 (E): C 178.500 178.500 177.101 1.399 RESID 68 (E): CA 59.300 59.300 59.187 0.113 RESID 68 (E): CB 29.800 29.800 29.530 0.270 RESID 68 (E): H 8.850 8.850 8.981 -0.131 RESID 69 (E): N 120.300 120.300 119.776 0.524 RESID 69 (E): HA 4.030 4.030 4.335 -0.305 RESID 69 (E): C 179.000 179.000 177.789 1.211 RESID 69 (E): CA 59.200 59.200 57.196 2.004 RESID 69 (E): CB 29.200 29.200 29.314 -0.114 RESID 69 (E): H 8.190 8.190 8.249 -0.059 RESID 70 (L): N 121.300 121.300 121.236 0.064 RESID 70 (L): HA 3.870 3.870 4.133 -0.263 RESID 70 (L): C 178.500 178.500 178.531 -0.031 RESID 70 (L): CA 58.200 58.200 56.887 1.313 RESID 70 (L): CB 40.700 40.700 41.590 -0.890 RESID 70 (L): H 8.120 8.120 8.018 0.102 RESID 71 (A): N 121.000 121.000 119.911 1.089 RESID 71 (A): HA 3.740 3.740 4.005 -0.265 RESID 71 (A): C 180.100 180.100 177.740 2.360 RESID 71 (A): CA 56.500 56.500 55.027 1.473 RESID 71 (A): CB 17.700 17.700 18.850 -1.150 RESID 71 (A): H 8.330 8.330 8.443 -0.113 RESID 72 (K): N 118.200 118.200 113.728 4.472 RESID 72 (K): HA 3.960 3.960 4.472 -0.512 RESID 72 (K): C 179.800 179.800 178.277 1.523 RESID 72 (K): CA 59.800 59.800 57.118 2.682 RESID 72 (K): CB 32.500 32.500 32.735 -0.235 RESID 72 (K): H 8.150 8.150 7.488 0.662 RESID 73 (R): N 120.600 120.600 121.302 -0.702 RESID 73 (R): HA 3.990 3.990 4.198 -0.208 RESID 73 (R): C 180.100 180.100 177.817 2.283 RESID 73 (R): CA 59.300 59.300 58.630 0.670 RESID 73 (R): CB 32.000 32.000 30.517 1.482 RESID 73 (R): H 8.140 8.140 8.612 -0.472 RESID 74 (A): N 121.700 121.700 121.407 0.293 RESID 74 (A): HA 3.780 3.780 4.010 -0.230 RESID 74 (A): C 178.100 178.100 179.259 -1.159 RESID 74 (A): CA 54.900 54.900 55.586 -0.686 RESID 74 (A): CB 17.200 17.200 18.345 -1.145 RESID 74 (A): H 8.970 8.970 7.825 1.145 RESID 75 (K): N 117.900 117.900 115.926 1.974 RESID 75 (K): HA 3.740 3.740 4.227 -0.487 RESID 75 (K): C 178.300 178.300 178.377 -0.077 RESID 75 (K): CA 60.300 60.300 57.846 2.454 RESID 75 (K): CB 32.500 32.500 32.373 0.127 RESID 75 (K): H 8.200 8.200 7.639 0.561 RESID 76 (K): N 118.800 118.800 119.318 -0.518 RESID 76 (K): HA 3.890 3.890 4.131 -0.241 RESID 76 (K): C 179.200 179.200 178.980 0.220 RESID 76 (K): CA 59.800 59.800 58.813 0.987 RESID 76 (K): CB 32.400 32.400 32.647 -0.247 RESID 76 (K): H 7.630 7.630 7.302 0.328 RESID 77 (L): N 121.400 121.400 122.059 -0.659 RESID 77 (L): HA 3.630 3.630 3.947 -0.318 RESID 77 (L): C 178.200 178.200 178.112 0.088 RESID 77 (L): CA 57.600 57.600 56.904 0.696 RESID 77 (L): CB 41.800 41.800 41.812 -0.012 RESID 77 (L): H 7.430 7.430 8.355 -0.925 RESID 78 (L): N 117.600 117.600 118.741 -1.141 RESID 78 (L): HA 3.760 3.760 3.730 0.030 RESID 78 (L): C 180.300 180.300 178.426 1.874 RESID 78 (L): CA 58.100 58.100 57.646 0.454 RESID 78 (L): CB 41.200 41.200 40.858 0.342 RESID 78 (L): H 7.960 7.960 7.535 0.425 RESID 79 (R): N 119.800 119.800 117.419 2.381 RESID 79 (R): HA 4.110 4.110 3.937 0.173 RESID 79 (R): C 179.500 179.500 178.480 1.020 RESID 79 (R): CA 59.200 59.200 58.352 0.848 RESID 79 (R): CB 29.700 29.700 29.680 0.020 RESID 79 (R): H 8.110 8.110 7.498 0.612 RESID 80 (S): N 117.800 117.800 114.826 2.974 RESID 80 (S): HA 4.310 4.310 4.097 0.213 RESID 80 (S): C 177.000 177.000 174.845 2.155 RESID 80 (S): CA 61.500 61.500 60.223 1.277 RESID 80 (S): CB 62.500 62.500 62.879 -0.379 RESID 80 (S): H 7.870 7.870 7.346 0.524 RESID 81 (W): N 123.300 123.300 117.535 5.765 RESID 81 (W): HA 4.810 4.810 5.043 -0.233 RESID 81 (W): C 178.200 178.200 177.353 0.847 RESID 81 (W): CA 56.500 56.500 55.720 0.780 RESID 81 (W): CB 29.200 29.200 28.416 0.784 RESID 81 (W): H 8.010 8.010 7.031 0.979 RESID 82 (Q): N 120.400 120.400 123.386 -2.986 RESID 82 (Q): HA 4.080 4.080 4.127 -0.047 RESID 82 (Q): C 177.600 177.600 177.122 0.478 RESID 82 (Q): CA 59.200 59.200 58.621 0.579 RESID 82 (Q): CB 28.200 28.200 28.237 -0.037 RESID 82 (Q): H 8.080 8.080 8.167 -0.087 RESID 83 (K): N 115.600 115.600 117.994 -2.394 RESID 83 (K): HA 4.220 4.220 4.130 0.090 RESID 83 (K): C 177.400 177.400 177.037 0.363 RESID 83 (K): CA 57.600 57.600 58.716 -1.116 RESID 83 (K): CB 32.500 32.500 32.657 -0.157 RESID 83 (K): H 7.770 7.770 8.322 -0.552 RESID 84 (L): N 117.900 117.900 116.325 1.575 RESID 84 (L): HA 4.280 4.280 4.489 -0.209 RESID 84 (L): C 177.500 177.500 177.214 0.286 RESID 84 (L): CA 56.000 56.000 54.941 1.059 RESID 84 (L): CB 42.900 42.900 44.108 -1.208 RESID 84 (L): H 7.670 7.670 7.783 -0.113 RESID 85 (I): N 115.400 115.400 115.542 -0.142 RESID 85 (I): HA 4.130 4.130 4.285 -0.155 RESID 85 (I): C 175.100 175.100 175.777 -0.677 RESID 85 (I): CA 61.400 61.400 60.996 0.404 RESID 85 (I): CB 39.600 39.600 38.999 0.601 RESID 85 (I): H 7.490 7.490 7.797 -0.307 N HA C CA CB H RESID 8 (S): 0.736 0.468 ----- -0.435 -0.257 0.159 RESID 9 (P): ----- 0.026 -0.269 0.574 0.217 ----- RESID 10 (Q): -0.463 -0.408 -0.828 0.775 0.225 0.153 RESID 11 (Q): -0.425 -0.085 1.342 0.579 -0.024 -0.092 RESID 12 (I): 5.184 -0.351 -0.064 1.722 -0.287 0.416 RESID 13 (R): -1.583 -0.171 -0.311 0.362 -1.768 0.286 RESID 14 (D): 0.980 -0.207 2.074 2.114 -0.625 0.392 RESID 15 (R): 2.172 -0.451 2.517 2.634 -1.968 0.410 RESID 16 (L): 1.488 -0.555 1.405 0.887 -2.367 -0.150 RESID 17 (L): -4.390 -0.099 0.855 -0.087 0.308 -0.014 RESID 18 (Q): -1.705 0.073 -0.711 0.123 0.543 0.094 RESID 19 (A): -0.286 0.303 -1.724 -1.252 3.264 -0.307 RESID 20 (I): 1.763 0.676 -0.459 -0.003 1.936 0.067 RESID 21 (D): 3.199 -0.110 ----- 0.406 -0.683 0.240 RESID 22 (P): ----- 0.052 0.083 0.851 -0.518 ----- RESID 23 (Q): -3.552 0.265 -1.310 -2.848 -0.726 -0.159 RESID 24 (S): 1.434 -0.855 -0.607 2.823 -3.962 0.032 RESID 25 (N): -4.982 -0.204 0.714 -1.355 -1.011 0.638 RESID 26 (I): 4.958 -0.325 -0.252 2.547 -0.861 0.446 RESID 27 (R): 9.801 0.685 -0.579 -2.446 2.436 0.654 RESID 28 (N): -1.712 -0.020 -0.846 -0.282 0.645 -0.818 RESID 29 (M): 3.006 0.023 0.434 -1.511 -1.324 0.976 RESID 30 (V): 0.510 -0.223 2.488 2.447 -0.081 0.022 RESID 31 (A): -0.022 -0.122 0.882 -0.478 -0.027 -0.457 RESID 32 (V): -1.499 -0.413 0.420 2.542 -1.220 0.209 RESID 33 (L): 1.086 -0.231 1.581 0.722 -1.143 0.193 RESID 34 (E): 2.319 -0.064 1.154 0.381 -0.175 0.675 RESID 35 (V): 2.258 -0.229 0.196 1.625 -0.658 0.582 RESID 36 (I): -0.331 -0.252 -0.557 -0.676 -0.196 0.896 RESID 37 (S): 1.506 -0.050 2.351 2.007 0.758 0.624 RESID 38 (S): 0.218 -0.247 0.471 2.441 -1.408 0.279 RESID 39 (L): -2.056 0.252 -0.367 -1.174 1.502 -0.318 RESID 40 (E): 1.977 -0.365 1.078 0.235 0.874 -0.005 RESID 41 (K): 0.566 -0.278 0.120 1.106 0.785 -0.509 RESID 42 (Y): -2.981 0.029 ----- 0.108 -0.303 -0.143 RESID 43 (P): ----- 0.350 -0.023 -0.488 -0.300 ----- RESID 44 (I): -2.153 0.248 -1.607 -0.143 2.434 0.384 RESID 45 (T): -4.682 -0.096 -0.237 -0.382 1.375 -0.659 RESID 46 (K): -2.983 -0.173 -0.124 0.451 0.527 0.322 RESID 47 (E): -0.602 -0.049 1.249 1.739 -0.658 0.303 RESID 48 (A): 0.968 -0.039 2.499 1.272 -0.891 0.292 RESID 49 (L): 0.167 -0.446 1.544 1.004 -0.038 0.041 RESID 50 (E): 2.830 0.029 -0.471 0.206 0.116 -0.325 RESID 51 (E): -2.713 -0.128 -0.093 0.382 0.486 0.116 RESID 52 (T): -5.669 -0.116 0.172 -0.159 3.139 -0.613 RESID 53 (R): -3.032 0.187 1.224 0.190 0.357 0.110 RESID 54 (L): -0.364 -0.269 1.113 1.539 1.928 0.030 RESID 55 (G): 1.798 ----- 0.447 1.352 ----- 0.894 RESID 56 (K): 0.094 0.145 -0.654 0.698 0.504 -0.766 RESID 57 (L): 1.902 -0.102 0.926 -0.530 2.030 -0.119 RESID 58 (I): -4.076 -0.119 -0.451 -1.130 -0.858 1.337 RESID 59 (N): 2.468 -0.148 1.152 1.251 0.074 -0.451 RESID 60 (D): 1.042 -0.266 1.298 1.054 -1.739 1.194 RESID 61 (V): -4.142 -0.205 1.942 0.997 0.414 -0.313 RESID 62 (R): 3.745 -0.603 0.239 0.946 -0.093 0.820 RESID 63 (K): -1.768 -0.376 -0.464 1.842 0.564 0.352 RESID 64 (K): -4.403 0.204 0.130 -2.465 1.061 -0.852 RESID 65 (T): -0.193 -0.007 1.219 1.406 -1.284 -0.635 RESID 66 (K): 2.136 0.007 0.775 0.611 0.316 -0.043 RESID 67 (N): -1.067 0.061 -2.267 -0.210 -0.436 0.231 RESID 68 (E): 4.827 0.033 1.399 0.113 0.270 -0.131 RESID 69 (E): 0.524 -0.305 1.211 2.004 -0.114 -0.059 RESID 70 (L): 0.064 -0.263 -0.031 1.313 -0.890 0.102 RESID 71 (A): 1.089 -0.265 2.360 1.473 -1.150 -0.113 RESID 72 (K): 4.472 -0.512 1.523 2.682 -0.235 0.662 RESID 73 (R): -0.702 -0.208 2.283 0.670 1.482 -0.472 RESID 74 (A): 0.293 -0.230 -1.159 -0.686 -1.145 1.145 RESID 75 (K): 1.974 -0.487 -0.077 2.454 0.127 0.561 RESID 76 (K): -0.518 -0.241 0.220 0.987 -0.247 0.328 RESID 77 (L): -0.659 -0.318 0.088 0.696 -0.012 -0.925 RESID 78 (L): -1.141 0.030 1.874 0.454 0.342 0.425 RESID 79 (R): 2.381 0.173 1.020 0.848 0.020 0.612 RESID 80 (S): 2.974 0.213 2.155 1.277 -0.379 0.524 RESID 81 (W): 5.765 -0.233 0.847 0.780 0.784 0.979 RESID 82 (Q): -2.986 -0.047 0.478 0.579 -0.037 -0.087 RESID 83 (K): -2.394 0.090 0.363 -1.116 -0.157 -0.552 RESID 84 (L): 1.575 -0.209 0.286 1.059 -1.208 -0.113 RESID 85 (I): -0.142 -0.155 -0.677 0.404 0.601 -0.307 DATA CS_STAT_INFO N RMS: 2.766 ppm Count: 76 Average Difference: -0.226 +/- 2.775 ppm DATA CS_STAT_INFO HA RMS: 0.283 ppm Count: 80 Average Difference: 0.108 +/- 0.263 ppm DATA CS_STAT_INFO C RMS: 1.176 ppm Count: 76 Average Difference: -0.482 +/- 1.080 ppm DATA CS_STAT_INFO CA RMS: 1.331 ppm Count: 79 Average Difference: -0.565 +/- 1.212 ppm DATA CS_STAT_INFO CB RMS: 1.179 ppm Count: 78 Average Difference: 0.020 +/- 1.186 ppm DATA CS_STAT_INFO HN RMS: 0.514 ppm Count: 76 Average Difference: -0.130 +/- 0.500 ppm