For BMRB entry 25800: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 0 (H): HA 4.590 4.590 4.274 0.316 RESID 0 (H): C 174.000 174.000 175.101 -1.101 RESID 0 (H): CA 55.300 55.300 57.038 -1.738 RESID 0 (H): CB 29.300 29.300 30.290 -0.990 RESID 1 (M): N 122.400 122.400 121.855 0.545 RESID 1 (M): HA 4.340 4.340 4.153 0.187 RESID 1 (M): C 175.600 175.600 176.227 -0.627 RESID 1 (M): CA 55.600 55.600 55.966 -0.366 RESID 1 (M): CB 32.800 32.800 31.812 0.988 RESID 1 (M): H 8.310 8.310 7.187 1.123 RESID 2 (V): N 123.200 123.200 129.811 -6.611 RESID 2 (V): HA 3.960 3.960 4.022 -0.062 RESID 2 (V): C 175.600 175.600 176.238 -0.638 RESID 2 (V): CA 62.300 62.300 62.960 -0.660 RESID 2 (V): CB 32.300 32.300 32.601 -0.301 RESID 2 (V): H 8.180 8.180 8.563 -0.383 RESID 3 (I): N 126.200 126.200 119.641 6.559 RESID 3 (I): HA 4.050 4.050 3.784 0.266 RESID 3 (I): C 175.800 175.800 175.801 -0.001 RESID 3 (I): CA 60.700 60.700 61.432 -0.732 RESID 3 (I): CB 38.300 38.300 36.904 1.396 RESID 3 (I): H 8.230 8.230 8.197 0.033 RESID 4 (R): N 126.100 126.100 122.845 3.255 RESID 4 (R): HA 4.180 4.180 3.883 0.297 RESID 4 (R): C 175.900 175.900 175.600 0.300 RESID 4 (R): CA 56.000 56.000 57.266 -1.266 RESID 4 (R): CB 30.700 30.700 30.341 0.359 RESID 4 (R): H 8.360 8.360 8.278 0.082 RESID 5 (E): N 122.200 122.200 118.031 4.169 RESID 5 (E): HA 4.140 4.140 4.088 0.052 RESID 5 (E): C 176.100 176.100 175.863 0.237 RESID 5 (E): CA 56.600 56.600 57.299 -0.699 RESID 5 (E): CB 30.300 30.300 29.769 0.531 RESID 5 (E): H 8.400 8.400 8.501 -0.101 RESID 6 (S): N 116.200 116.200 112.539 3.661 RESID 6 (S): HA 4.350 4.350 4.131 0.219 RESID 6 (S): C 174.300 174.300 173.141 1.159 RESID 6 (S): CA 58.200 58.200 58.637 -0.437 RESID 6 (S): CB 63.800 63.800 63.361 0.439 RESID 6 (S): H 8.270 8.270 8.224 0.046 RESID 7 (V): N 119.800 119.800 120.496 -0.696 RESID 7 (V): HA 4.300 4.300 4.293 0.007 RESID 7 (V): C 175.500 175.500 174.620 0.880 RESID 7 (V): CA 61.700 61.700 61.866 -0.166 RESID 7 (V): CB 32.800 32.800 34.021 -1.221 RESID 7 (V): H 7.840 7.840 8.151 -0.311 RESID 8 (S): N 117.800 117.800 121.190 -3.390 RESID 8 (S): HA 4.240 4.240 4.634 -0.394 RESID 8 (S): C 172.500 172.500 173.828 -1.328 RESID 8 (S): CA 58.500 58.500 58.609 -0.109 RESID 8 (S): CB 63.600 63.600 64.154 -0.554 RESID 8 (S): H 8.530 8.530 8.661 -0.131 RESID 9 (R): N 123.000 123.000 122.790 0.210 RESID 9 (R): HA 5.500 5.500 5.081 0.419 RESID 9 (R): C 175.000 175.000 174.862 0.138 RESID 9 (R): CA 54.300 54.300 54.234 0.065 RESID 9 (R): CB 33.400 33.400 33.746 -0.346 RESID 9 (R): H 7.350 7.350 8.100 -0.750 RESID 10 (I): N 114.000 114.000 119.211 -5.211 RESID 10 (I): HA 4.820 4.820 4.573 0.247 RESID 10 (I): C 173.000 173.000 174.702 -1.702 RESID 10 (I): CA 59.400 59.400 58.742 0.658 RESID 10 (I): CB 40.900 40.900 39.605 1.295 RESID 10 (I): H 8.830 8.830 8.572 0.258 RESID 11 (Y): N 123.400 123.400 128.667 -5.267 RESID 11 (Y): HA 4.930 4.930 5.318 -0.388 RESID 11 (Y): C 173.000 173.000 173.260 -0.260 RESID 11 (Y): CA 56.000 56.000 55.510 0.490 RESID 11 (Y): CB 40.900 40.900 41.450 -0.550 RESID 11 (Y): H 8.690 8.690 8.402 0.288 RESID 12 (V): N 126.300 126.300 127.844 -1.544 RESID 12 (V): HA 4.560 4.560 4.628 -0.068 RESID 12 (V): C 174.100 174.100 173.489 0.611 RESID 12 (V): CA 60.200 60.200 58.978 1.222 RESID 12 (V): CB 33.400 33.400 35.778 -2.378 RESID 12 (V): H 8.370 8.370 8.406 -0.036 RESID 13 (G): N 113.000 113.000 113.254 -0.254 RESID 13 (G): C 173.100 173.100 173.001 0.099 RESID 13 (G): CA 43.300 43.300 44.095 -0.795 RESID 13 (G): H 9.350 9.350 8.812 0.538 RESID 14 (N): N 113.900 113.900 115.235 -1.335 RESID 14 (N): HA 4.280 4.280 4.263 0.017 RESID 14 (N): C 175.800 175.800 175.269 0.531 RESID 14 (N): CA 53.600 53.600 54.077 -0.477 RESID 14 (N): CB 37.700 37.700 36.793 0.907 RESID 14 (N): H 8.800 8.800 8.328 0.472 RESID 15 (L): N 115.800 115.800 116.849 -1.049 RESID 15 (L): HA 4.990 4.990 4.542 0.448 RESID 15 (L): CA 55.600 55.600 53.875 1.725 RESID 15 (L): CB 41.600 41.600 41.129 0.471 RESID 15 (L): H 7.150 7.150 7.361 -0.211 RESID 16 (P): HA 4.070 4.070 4.490 -0.420 RESID 16 (P): C 171.500 171.500 176.999 -5.499 RESID 16 (P): CA 62.500 62.500 63.318 -0.818 RESID 16 (P): CB 32.000 32.000 31.715 0.285 RESID 17 (S): N 115.200 115.200 118.647 -3.447 RESID 17 (S): HA 4.300 4.300 4.111 0.189 RESID 17 (S): C 174.200 174.200 173.462 0.738 RESID 17 (S): CA 58.200 58.200 60.447 -2.247 RESID 17 (S): CB 63.900 63.900 62.456 1.444 RESID 17 (S): H 8.470 8.470 8.719 -0.249 RESID 18 (H): N 120.800 120.800 118.296 2.504 RESID 18 (H): HA 4.550 4.550 4.918 -0.368 RESID 18 (H): C 175.100 175.100 173.807 1.293 RESID 18 (H): CA 55.500 55.500 54.192 1.308 RESID 18 (H): CB 29.300 29.300 30.668 -1.368 RESID 18 (H): H 8.540 8.540 7.944 0.596 RESID 19 (V): N 115.700 115.700 118.966 -3.266 RESID 19 (V): HA 4.260 4.260 4.281 -0.021 RESID 19 (V): C 174.000 174.000 175.270 -1.270 RESID 19 (V): CA 61.900 61.900 61.712 0.188 RESID 19 (V): CB 32.600 32.600 32.414 0.186 RESID 19 (V): H 6.650 6.650 7.926 -1.276 RESID 20 (S): N 118.800 118.800 119.586 -0.786 RESID 20 (S): HA 4.710 4.710 4.779 -0.069 RESID 20 (S): C 175.900 175.900 175.620 0.280 RESID 20 (S): CA 55.800 55.800 57.415 -1.615 RESID 20 (S): CB 66.600 66.600 64.464 2.136 RESID 20 (S): H 8.930 8.930 8.552 0.378 RESID 21 (S): N 117.100 117.100 122.214 -5.114 RESID 21 (S): HA 3.880 3.880 4.149 -0.269 RESID 21 (S): C 176.200 176.200 176.405 -0.205 RESID 21 (S): CA 62.300 62.300 61.390 0.910 RESID 21 (S): CB 66.800 66.800 62.940 3.860 RESID 21 (S): H 9.080 9.080 9.147 -0.067 RESID 22 (R): N 121.200 121.200 120.477 0.723 RESID 22 (R): HA 3.990 3.990 4.172 -0.182 RESID 22 (R): C 177.900 177.900 178.489 -0.589 RESID 22 (R): CA 58.700 58.700 59.047 -0.347 RESID 22 (R): CB 29.600 29.600 29.744 -0.144 RESID 22 (R): H 7.940 7.940 8.475 -0.535 RESID 23 (D): N 118.800 118.800 120.088 -1.288 RESID 23 (D): HA 4.390 4.390 4.521 -0.132 RESID 23 (D): C 179.200 179.200 178.430 0.770 RESID 23 (D): CA 57.300 57.300 56.872 0.428 RESID 23 (D): CB 41.000 41.000 40.503 0.497 RESID 23 (D): H 7.480 7.480 7.812 -0.332 RESID 24 (V): N 119.500 119.500 118.630 0.870 RESID 24 (V): HA 3.370 3.370 3.792 -0.422 RESID 24 (V): C 177.500 177.500 177.770 -0.270 RESID 24 (V): CA 66.900 66.900 65.657 1.243 RESID 24 (V): CB 31.400 31.400 31.412 -0.012 RESID 24 (V): H 7.450 7.450 7.489 -0.039 RESID 25 (E): N 121.400 121.400 121.710 -0.310 RESID 25 (E): HA 3.570 3.570 3.911 -0.341 RESID 25 (E): C 178.400 178.400 178.228 0.172 RESID 25 (E): CA 60.600 60.600 60.245 0.355 RESID 25 (E): CB 29.600 29.600 29.321 0.279 RESID 25 (E): H 8.580 8.580 8.244 0.336 RESID 26 (N): N 114.800 114.800 116.477 -1.677 RESID 26 (N): HA 4.320 4.320 4.540 -0.220 RESID 26 (N): C 177.400 177.400 176.847 0.553 RESID 26 (N): CA 55.900 55.900 55.340 0.560 RESID 26 (N): CB 37.900 37.900 38.704 -0.804 RESID 26 (N): H 8.180 8.180 7.750 0.431 RESID 27 (E): N 118.900 118.900 120.002 -1.102 RESID 27 (E): HA 4.140 4.140 4.179 -0.039 RESID 27 (E): C 176.400 176.400 178.728 -2.328 RESID 27 (E): CA 57.400 57.400 58.696 -1.296 RESID 27 (E): CB 29.400 29.400 30.065 -0.665 RESID 27 (E): H 7.340 7.340 7.569 -0.229 RESID 28 (F): N 114.100 114.100 119.746 -5.646 RESID 28 (F): HA 4.550 4.550 4.636 -0.086 RESID 28 (F): C 176.300 176.300 178.007 -1.707 RESID 28 (F): CA 60.000 60.000 61.181 -1.181 RESID 28 (F): CB 40.800 40.800 38.970 1.830 RESID 28 (F): H 7.660 7.660 8.493 -0.833 RESID 29 (R): N 121.700 121.700 119.387 2.313 RESID 29 (R): HA 4.410 4.410 4.296 0.114 RESID 29 (R): C 177.100 177.100 178.577 -1.477 RESID 29 (R): CA 58.200 58.200 58.959 -0.759 RESID 29 (R): CB 29.300 29.300 29.653 -0.353 RESID 29 (R): H 8.120 8.120 8.389 -0.269 RESID 30 (K): N 117.200 117.200 121.377 -4.177 RESID 30 (K): HA 3.830 3.830 4.169 -0.339 RESID 30 (K): C 177.100 177.100 177.800 -0.700 RESID 30 (K): CA 57.800 57.800 58.400 -0.600 RESID 30 (K): CB 31.100 31.100 31.588 -0.488 RESID 30 (K): H 7.630 7.630 7.740 -0.110 RESID 31 (Y): N 117.100 117.100 118.109 -1.009 RESID 31 (Y): HA 4.150 4.150 4.549 -0.399 RESID 31 (Y): C 174.400 174.400 175.938 -1.538 RESID 31 (Y): CA 59.900 59.900 58.598 1.302 RESID 31 (Y): CB 37.900 37.900 38.969 -1.069 RESID 31 (Y): H 7.410 7.410 8.041 -0.631 RESID 32 (G): N 104.100 104.100 106.873 -2.773 RESID 32 (G): C 177.000 177.000 172.031 4.969 RESID 32 (G): CA 44.500 44.500 44.511 -0.012 RESID 32 (G): H 7.240 7.240 7.531 -0.291 RESID 33 (N): N 115.300 115.300 117.862 -2.562 RESID 33 (N): HA 4.440 4.440 4.699 -0.259 RESID 33 (N): C 175.500 175.500 174.523 0.977 RESID 33 (N): CA 54.300 54.300 53.538 0.762 RESID 33 (N): CB 38.400 38.400 39.362 -0.962 RESID 33 (N): H 8.460 8.460 8.469 -0.009 RESID 34 (I): N 126.700 126.700 123.009 3.691 RESID 34 (I): HA 3.790 3.790 4.227 -0.437 RESID 34 (I): C 175.600 175.600 175.146 0.454 RESID 34 (I): CA 61.300 61.300 59.978 1.322 RESID 34 (I): CB 40.000 40.000 38.774 1.226 RESID 34 (I): H 8.050 8.050 8.302 -0.252 RESID 35 (L): N 127.400 127.400 127.574 -0.174 RESID 35 (L): HA 4.160 4.160 4.288 -0.128 RESID 35 (L): C 177.200 177.200 176.164 1.036 RESID 35 (L): CA 55.500 55.500 55.585 -0.085 RESID 35 (L): CB 42.700 42.700 42.178 0.522 RESID 35 (L): H 8.780 8.780 8.345 0.435 RESID 36 (K): N 117.000 117.000 116.289 0.711 RESID 36 (K): HA 4.240 4.240 4.607 -0.367 RESID 36 (K): C 173.600 173.600 174.320 -0.720 RESID 36 (K): CA 55.900 55.900 55.527 0.373 RESID 36 (K): CB 36.600 36.600 36.266 0.334 RESID 36 (K): H 7.110 7.110 7.590 -0.480 RESID 37 (C): N 125.400 125.400 118.417 6.983 RESID 37 (C): HA 4.700 4.700 5.674 -0.974 RESID 37 (C): C 171.600 171.600 173.031 -1.431 RESID 37 (C): CA 57.900 57.900 56.367 1.532 RESID 37 (C): CB 27.100 27.100 31.415 -4.315 RESID 37 (C): H 8.610 8.610 8.458 0.152 RESID 38 (D): N 128.200 128.200 120.550 7.650 RESID 38 (D): HA 4.950 4.950 5.022 -0.072 RESID 38 (D): C 174.300 174.300 173.865 0.435 RESID 38 (D): CA 53.200 53.200 53.691 -0.491 RESID 38 (D): CB 44.300 44.300 45.273 -0.973 RESID 38 (D): H 8.290 8.290 8.872 -0.582 RESID 39 (V): N 123.500 123.500 115.299 8.201 RESID 39 (V): HA 4.300 4.300 5.331 -1.031 RESID 39 (V): C 175.000 175.000 174.699 0.301 RESID 39 (V): CA 61.700 61.700 60.397 1.303 RESID 39 (V): CB 33.100 33.100 35.918 -2.818 RESID 39 (V): H 8.380 8.380 8.409 -0.029 RESID 40 (K): N 129.100 129.100 121.829 7.271 RESID 40 (K): HA 4.320 4.320 4.917 -0.597 RESID 40 (K): C 173.700 173.700 174.612 -0.912 RESID 40 (K): CA 53.900 53.900 54.617 -0.717 RESID 40 (K): CB 35.500 35.500 37.194 -1.694 RESID 40 (K): H 8.680 8.680 9.256 -0.576 RESID 41 (K): N 117.300 117.300 120.107 -2.807 RESID 41 (K): HA 4.980 4.980 4.863 0.117 RESID 41 (K): C 177.800 177.800 175.266 2.534 RESID 41 (K): CA 54.600 54.600 54.661 -0.061 RESID 41 (K): CB 35.000 35.000 35.287 -0.287 RESID 41 (K): H 7.900 7.900 8.511 -0.611 RESID 42 (T): N 113.200 113.200 114.752 -1.552 RESID 42 (T): HA 4.680 4.680 4.807 -0.127 RESID 42 (T): C 176.900 176.900 176.350 0.550 RESID 42 (T): CA 60.200 60.200 60.048 0.152 RESID 42 (T): CB 71.600 71.600 70.057 1.543 RESID 42 (T): H 8.730 8.730 8.227 0.503 RESID 43 (V): N 120.000 120.000 124.623 -4.623 RESID 43 (V): HA 3.920 3.920 4.034 -0.114 RESID 43 (V): C 177.000 177.000 176.512 0.488 RESID 43 (V): CA 64.700 64.700 64.380 0.320 RESID 43 (V): CB 31.800 31.800 31.736 0.064 RESID 43 (V): H 8.730 8.730 8.546 0.184 RESID 44 (S): N 113.400 113.400 114.825 -1.425 RESID 44 (S): HA 4.360 4.360 4.302 0.058 RESID 44 (S): C 174.800 174.800 175.337 -0.537 RESID 44 (S): CA 58.400 58.400 58.984 -0.584 RESID 44 (S): CB 63.500 63.500 63.352 0.148 RESID 44 (S): H 7.760 7.760 7.934 -0.174 RESID 45 (G): N 110.200 110.200 107.946 2.254 RESID 45 (G): C 173.500 173.500 173.921 -0.421 RESID 45 (G): CA 45.300 45.300 44.672 0.628 RESID 45 (G): H 7.820 7.820 7.606 0.214 RESID 46 (A): N 123.900 123.900 122.107 1.793 RESID 46 (A): HA 4.390 4.390 4.312 0.078 RESID 46 (A): C 176.100 176.100 175.369 0.731 RESID 46 (A): CA 51.900 51.900 51.720 0.180 RESID 46 (A): CB 19.800 19.800 20.277 -0.477 RESID 46 (A): H 7.440 7.440 7.790 -0.350 RESID 47 (A): N 123.100 123.100 121.632 1.468 RESID 47 (A): HA 5.200 5.200 4.752 0.448 RESID 47 (A): C 176.100 176.100 175.324 0.776 RESID 47 (A): CA 50.900 50.900 50.216 0.684 RESID 47 (A): CB 21.900 21.900 22.342 -0.442 RESID 47 (A): H 8.350 8.350 8.066 0.284 RESID 48 (F): N 118.700 118.700 117.144 1.556 RESID 48 (F): HA 5.030 5.030 5.552 -0.522 RESID 48 (F): C 171.600 171.600 174.145 -2.545 RESID 48 (F): CA 55.700 55.700 55.986 -0.286 RESID 48 (F): CB 41.200 41.200 43.856 -2.656 RESID 48 (F): H 8.550 8.550 8.737 -0.187 RESID 49 (A): N 120.400 120.400 121.476 -1.076 RESID 49 (A): HA 5.330 5.330 5.381 -0.051 RESID 49 (A): C 175.500 175.500 174.674 0.826 RESID 49 (A): CA 49.300 49.300 50.842 -1.542 RESID 49 (A): CB 23.700 23.700 22.880 0.821 RESID 49 (A): H 9.240 9.240 9.038 0.202 RESID 50 (F): N 115.000 115.000 118.274 -3.274 RESID 50 (F): HA 5.600 5.600 5.755 -0.155 RESID 50 (F): C 176.000 176.000 174.352 1.648 RESID 50 (F): CA 56.500 56.500 56.485 0.015 RESID 50 (F): CB 42.200 42.200 43.166 -0.966 RESID 50 (F): H 7.920 7.920 9.079 -1.159 RESID 51 (I): N 123.000 123.000 121.909 1.091 RESID 51 (I): HA 4.450 4.450 4.420 0.030 RESID 51 (I): C 173.700 173.700 174.334 -0.634 RESID 51 (I): CA 60.200 60.200 60.585 -0.385 RESID 51 (I): CB 40.700 40.700 40.824 -0.124 RESID 51 (I): H 8.490 8.490 8.971 -0.481 RESID 52 (E): N 126.600 126.600 126.592 0.008 RESID 52 (E): HA 4.770 4.770 4.608 0.162 RESID 52 (E): C 175.300 175.300 175.155 0.145 RESID 52 (E): CA 54.700 54.700 56.227 -1.527 RESID 52 (E): CB 31.500 31.500 32.191 -0.691 RESID 52 (E): H 8.610 8.610 8.778 -0.168 RESID 53 (F): N 126.100 126.100 120.857 5.243 RESID 53 (F): HA 4.800 4.800 5.055 -0.255 RESID 53 (F): C 175.400 175.400 175.476 -0.076 RESID 53 (F): CA 58.200 58.200 56.973 1.227 RESID 53 (F): CB 40.900 40.900 43.150 -2.250 RESID 53 (F): H 8.800 8.800 8.897 -0.097 RESID 54 (E): N 120.700 120.700 121.136 -0.436 RESID 54 (E): HA 3.930 3.930 4.185 -0.255 RESID 54 (E): C 175.300 175.300 176.240 -0.940 RESID 54 (E): CA 59.100 59.100 58.223 0.877 RESID 54 (E): CB 30.800 30.800 30.224 0.576 RESID 54 (E): H 8.160 8.160 8.631 -0.471 RESID 55 (D): N 117.900 117.900 116.329 1.571 RESID 55 (D): HA 4.920 4.920 4.824 0.096 RESID 55 (D): C 176.400 176.400 175.374 1.026 RESID 55 (D): CA 52.400 52.400 53.291 -0.891 RESID 55 (D): CB 44.400 44.400 43.780 0.620 RESID 55 (D): H 8.740 8.740 7.780 0.960 RESID 56 (A): N 128.900 128.900 126.345 2.555 RESID 56 (A): HA 3.830 3.830 4.164 -0.334 RESID 56 (A): C 179.800 179.800 178.931 0.869 RESID 56 (A): CA 55.200 55.200 54.821 0.379 RESID 56 (A): CB 18.900 18.900 19.384 -0.484 RESID 56 (A): H 8.800 8.800 8.582 0.218 RESID 57 (R): N 119.200 119.200 117.114 2.086 RESID 57 (R): HA 3.890 3.890 4.080 -0.190 RESID 57 (R): C 178.000 178.000 178.094 -0.094 RESID 57 (R): CA 58.900 58.900 58.853 0.047 RESID 57 (R): CB 29.300 29.300 29.637 -0.338 RESID 57 (R): H 8.950 8.950 8.472 0.478 RESID 58 (D): N 120.900 120.900 117.826 3.074 RESID 58 (D): HA 4.090 4.090 4.513 -0.423 RESID 58 (D): C 176.700 176.700 177.810 -1.110 RESID 58 (D): CA 56.500 56.500 56.519 -0.019 RESID 58 (D): CB 39.900 39.900 40.613 -0.713 RESID 58 (D): H 7.020 7.020 8.214 -1.194 RESID 59 (A): N 119.700 119.700 122.283 -2.583 RESID 59 (A): HA 3.080 3.080 3.454 -0.374 RESID 59 (A): C 178.100 178.100 178.544 -0.444 RESID 59 (A): CA 54.300 54.300 54.158 0.142 RESID 59 (A): CB 18.400 18.400 17.773 0.626 RESID 59 (A): H 6.440 6.440 7.242 -0.802 RESID 60 (A): N 117.600 117.600 120.151 -2.551 RESID 60 (A): HA 3.830 3.830 3.847 -0.017 RESID 60 (A): C 180.900 180.900 178.681 2.219 RESID 60 (A): CA 54.900 54.900 54.817 0.083 RESID 60 (A): CB 17.700 17.700 18.272 -0.572 RESID 60 (A): H 7.330 7.330 7.796 -0.466 RESID 61 (D): N 120.100 120.100 118.451 1.649 RESID 61 (D): HA 4.210 4.210 4.414 -0.204 RESID 61 (D): C 176.700 176.700 178.059 -1.359 RESID 61 (D): CA 57.100 57.100 57.007 0.093 RESID 61 (D): CB 40.100 40.100 40.480 -0.380 RESID 61 (D): H 7.590 7.590 7.776 -0.186 RESID 62 (A): N 122.200 122.200 122.854 -0.654 RESID 62 (A): HA 2.420 2.420 3.873 -1.453 RESID 62 (A): C 179.300 179.300 178.986 0.314 RESID 62 (A): CA 54.600 54.600 54.281 0.319 RESID 62 (A): CB 19.100 19.100 18.361 0.739 RESID 62 (A): H 7.440 7.440 7.157 0.283 RESID 63 (I): N 116.700 116.700 118.649 -1.949 RESID 63 (I): HA 3.240 3.240 3.739 -0.499 RESID 63 (I): C 177.800 177.800 177.008 0.792 RESID 63 (I): CA 65.600 65.600 63.886 1.714 RESID 63 (I): CB 38.900 38.900 37.791 1.109 RESID 63 (I): H 7.540 7.540 7.560 -0.020 RESID 64 (K): N 117.400 117.400 115.947 1.453 RESID 64 (K): HA 3.900 3.900 4.154 -0.254 RESID 64 (K): C 178.900 178.900 178.536 0.364 RESID 64 (K): CA 58.800 58.800 58.146 0.654 RESID 64 (K): CB 32.600 32.600 32.253 0.347 RESID 64 (K): H 7.490 7.490 8.050 -0.560 RESID 65 (E): N 113.800 113.800 119.326 -5.526 RESID 65 (E): HA 4.160 4.160 4.317 -0.157 RESID 65 (E): C 178.300 178.300 178.125 0.175 RESID 65 (E): CA 58.300 58.300 58.249 0.051 RESID 65 (E): CB 30.700 30.700 29.485 1.216 RESID 65 (E): H 7.960 7.960 7.696 0.264 RESID 66 (K): N 114.700 114.700 118.778 -4.078 RESID 66 (K): HA 4.470 4.470 4.321 0.149 RESID 66 (K): C 177.500 177.500 176.239 1.261 RESID 66 (K): CA 54.400 54.400 55.925 -1.525 RESID 66 (K): CB 33.000 33.000 31.825 1.175 RESID 66 (K): H 8.050 8.050 8.130 -0.080 RESID 67 (D): N 118.800 118.800 118.863 -0.063 RESID 67 (D): HA 4.220 4.220 4.474 -0.254 RESID 67 (D): C 177.700 177.700 177.628 0.072 RESID 67 (D): CA 58.400 58.400 54.286 4.114 RESID 67 (D): CB 41.400 41.400 41.079 0.321 RESID 67 (D): H 7.620 7.620 7.358 0.262 RESID 68 (G): N 115.600 115.600 108.372 7.228 RESID 68 (G): C 173.800 173.800 175.066 -1.266 RESID 68 (G): CA 45.900 45.900 44.773 1.127 RESID 68 (G): H 8.470 8.470 8.605 -0.135 RESID 69 (C): N 119.200 119.200 119.131 0.069 RESID 69 (C): HA 4.160 4.160 4.722 -0.562 RESID 69 (C): C 172.600 172.600 174.103 -1.503 RESID 69 (C): CA 58.000 58.000 57.471 0.529 RESID 69 (C): CB 28.700 28.700 29.808 -1.108 RESID 69 (C): H 7.890 7.890 8.311 -0.421 RESID 70 (D): N 122.200 122.200 121.733 0.467 RESID 70 (D): HA 4.830 4.830 4.430 0.400 RESID 70 (D): C 176.400 176.400 174.385 2.015 RESID 70 (D): CA 54.700 54.700 53.237 1.463 RESID 70 (D): CB 42.700 42.700 44.552 -1.852 RESID 70 (D): H 8.360 8.360 8.853 -0.493 RESID 71 (F): N 127.600 127.600 118.493 9.107 RESID 71 (F): HA 4.600 4.600 5.006 -0.406 RESID 71 (F): C 173.600 173.600 175.231 -1.631 RESID 71 (F): CA 56.800 56.800 57.243 -0.443 RESID 71 (F): CB 40.700 40.700 40.539 0.161 RESID 71 (F): H 9.390 9.390 7.589 1.801 RESID 72 (E): N 123.900 123.900 118.832 5.068 RESID 72 (E): HA 3.540 3.540 4.200 -0.660 RESID 72 (E): C 175.500 175.500 175.986 -0.486 RESID 72 (E): CA 56.700 56.700 56.852 -0.152 RESID 72 (E): CB 27.300 27.300 29.014 -1.714 RESID 72 (E): H 8.940 8.940 9.265 -0.325 RESID 73 (G): N 105.200 105.200 105.004 0.196 RESID 73 (G): C 174.100 174.100 173.332 0.768 RESID 73 (G): CA 45.600 45.600 45.110 0.490 RESID 73 (G): H 8.350 8.350 8.146 0.204 RESID 74 (N): N 121.000 121.000 117.692 3.308 RESID 74 (N): HA 4.760 4.760 4.923 -0.163 RESID 74 (N): C 174.000 174.000 173.037 0.963 RESID 74 (N): CA 50.900 50.900 52.514 -1.614 RESID 74 (N): CB 39.700 39.700 40.571 -0.871 RESID 74 (N): H 7.740 7.740 7.778 -0.038 RESID 75 (K): N 121.400 121.400 122.732 -1.332 RESID 75 (K): HA 4.470 4.470 4.589 -0.119 RESID 75 (K): C 176.900 176.900 174.853 2.047 RESID 75 (K): CA 55.300 55.300 55.415 -0.115 RESID 75 (K): CB 31.900 31.900 32.071 -0.171 RESID 75 (K): H 8.380 8.380 8.464 -0.084 RESID 76 (L): N 127.400 127.400 123.475 3.925 RESID 76 (L): HA 4.430 4.430 4.706 -0.276 RESID 76 (L): C 177.600 177.600 173.986 3.614 RESID 76 (L): CA 55.300 55.300 54.824 0.476 RESID 76 (L): CB 43.100 43.100 46.751 -3.651 RESID 76 (L): H 8.950 8.950 7.867 1.083 RESID 77 (R): N 121.800 121.800 123.489 -1.689 RESID 77 (R): HA 4.900 4.900 4.766 0.134 RESID 77 (R): C 174.700 174.700 173.320 1.380 RESID 77 (R): CA 54.000 54.000 56.078 -2.079 RESID 77 (R): CB 32.300 32.300 34.891 -2.591 RESID 77 (R): H 7.530 7.530 8.780 -1.250 RESID 78 (V): N 127.000 127.000 124.789 2.211 RESID 78 (V): HA 5.280 5.280 4.732 0.548 RESID 78 (V): C 174.200 174.200 174.068 0.132 RESID 78 (V): CA 61.200 61.200 61.237 -0.037 RESID 78 (V): CB 33.400 33.400 34.982 -1.582 RESID 78 (V): H 9.660 9.660 8.491 1.169 RESID 79 (E): N 121.900 121.900 126.009 -4.109 RESID 79 (E): HA 4.710 4.710 4.754 -0.044 RESID 79 (E): C 174.600 174.600 173.797 0.803 RESID 79 (E): CA 53.900 53.900 55.470 -1.570 RESID 79 (E): CB 34.400 34.400 34.593 -0.193 RESID 79 (E): H 8.980 8.980 8.693 0.287 RESID 80 (V): N 121.300 121.300 123.222 -1.922 RESID 80 (V): HA 4.370 4.370 4.721 -0.351 RESID 80 (V): CA 61.000 61.000 58.207 2.793 RESID 80 (V): CB 32.100 32.100 33.941 -1.841 RESID 80 (V): H 8.410 8.410 8.562 -0.152 RESID 81 (P): HA 4.260 4.260 4.203 0.057 RESID 81 (P): C 176.100 176.100 176.965 -0.865 RESID 81 (P): CA 63.100 63.100 64.089 -0.989 RESID 81 (P): CB 32.100 32.100 31.450 0.650 RESID 82 (F): N 122.200 122.200 117.205 4.995 RESID 82 (F): HA 4.290 4.290 4.676 -0.386 RESID 82 (F): C 175.300 175.300 174.847 0.453 RESID 82 (F): CA 58.100 58.100 53.942 4.158 RESID 82 (F): CB 39.400 39.400 36.748 2.651 RESID 82 (F): H 8.150 8.150 6.693 1.457 RESID 83 (N): N 120.800 120.800 122.556 -1.756 RESID 83 (N): HA 4.440 4.440 4.693 -0.253 RESID 83 (N): C 174.100 174.100 174.506 -0.406 RESID 83 (N): CA 52.700 52.700 51.935 0.764 RESID 83 (N): CB 38.700 38.700 37.601 1.099 RESID 83 (N): H 8.110 8.110 7.947 0.163 RESID 84 (A): N 123.700 123.700 123.995 -0.295 RESID 84 (A): HA 4.080 4.080 4.326 -0.246 RESID 84 (A): C 177.100 177.100 177.582 -0.482 RESID 84 (A): CA 52.400 52.400 52.801 -0.401 RESID 84 (A): CB 19.100 19.100 19.481 -0.381 RESID 84 (A): H 8.020 8.020 7.703 0.317 RESID 85 (R): N 120.200 120.200 117.855 2.345 RESID 85 (R): HA 4.150 4.150 3.844 0.306 RESID 85 (R): C 175.200 175.200 176.231 -1.031 RESID 85 (R): CA 56.000 56.000 57.084 -1.084 RESID 85 (R): CB 30.800 30.800 27.552 3.248 RESID 85 (R): H 8.040 8.040 8.874 -0.834 N HA C CA CB H RESID 1 (M): 0.545 0.187 -0.627 -0.366 0.988 1.123 RESID 2 (V): -6.611 -0.062 -0.638 -0.660 -0.301 -0.383 RESID 3 (I): 6.559 0.266 -0.001 -0.732 1.396 0.033 RESID 4 (R): 3.255 0.297 0.300 -1.266 0.359 0.082 RESID 5 (E): 4.169 0.052 0.237 -0.699 0.531 -0.101 RESID 6 (S): 3.661 0.219 1.159 -0.437 0.439 0.046 RESID 7 (V): -0.696 0.007 0.880 -0.166 -1.221 -0.311 RESID 8 (S): -3.390 -0.394 -1.328 -0.109 -0.554 -0.131 RESID 9 (R): 0.210 0.419 0.138 0.065 -0.346 -0.750 RESID 10 (I): -5.211 0.247 -1.702 0.658 1.295 0.258 RESID 11 (Y): -5.267 -0.388 -0.260 0.490 -0.550 0.288 RESID 12 (V): -1.544 -0.068 0.611 1.222 -2.378 -0.036 RESID 13 (G): -0.254 ----- 0.099 -0.795 ----- 0.538 RESID 14 (N): -1.335 0.017 0.531 -0.477 0.907 0.472 RESID 15 (L): -1.049 0.448 ----- 1.725 0.471 -0.211 RESID 16 (P): ----- -0.420 -5.499 -0.818 0.285 ----- RESID 17 (S): -3.447 0.189 0.738 -2.247 1.444 -0.249 RESID 18 (H): 2.504 -0.368 1.293 1.308 -1.368 0.596 RESID 19 (V): -3.266 -0.021 -1.270 0.188 0.186 -1.276 RESID 20 (S): -0.786 -0.069 0.280 -1.615 2.136 0.378 RESID 21 (S): -5.114 -0.269 -0.205 0.910 3.860 -0.067 RESID 22 (R): 0.723 -0.182 -0.589 -0.347 -0.144 -0.535 RESID 23 (D): -1.288 -0.132 0.770 0.428 0.497 -0.332 RESID 24 (V): 0.870 -0.422 -0.270 1.243 -0.012 -0.039 RESID 25 (E): -0.310 -0.341 0.172 0.355 0.279 0.336 RESID 26 (N): -1.677 -0.220 0.553 0.560 -0.804 0.431 RESID 27 (E): -1.102 -0.039 -2.328 -1.296 -0.665 -0.229 RESID 28 (F): -5.646 -0.086 -1.707 -1.181 1.830 -0.833 RESID 29 (R): 2.313 0.114 -1.477 -0.759 -0.353 -0.269 RESID 30 (K): -4.177 -0.339 -0.700 -0.600 -0.488 -0.110 RESID 31 (Y): -1.009 -0.399 -1.538 1.302 -1.069 -0.631 RESID 32 (G): -2.773 ----- 4.969 -0.012 ----- -0.291 RESID 33 (N): -2.562 -0.259 0.977 0.762 -0.962 -0.009 RESID 34 (I): 3.691 -0.437 0.454 1.322 1.226 -0.252 RESID 35 (L): -0.174 -0.128 1.036 -0.085 0.522 0.435 RESID 36 (K): 0.711 -0.367 -0.720 0.373 0.334 -0.480 RESID 37 (C): 6.983 -0.974 -1.431 1.532 -4.315 0.152 RESID 38 (D): 7.650 -0.072 0.435 -0.491 -0.973 -0.582 RESID 39 (V): 8.201 -1.031 0.301 1.303 -2.818 -0.029 RESID 40 (K): 7.271 -0.597 -0.912 -0.717 -1.694 -0.576 RESID 41 (K): -2.807 0.117 2.534 -0.061 -0.287 -0.611 RESID 42 (T): -1.552 -0.127 0.550 0.152 1.543 0.503 RESID 43 (V): -4.623 -0.114 0.488 0.320 0.064 0.184 RESID 44 (S): -1.425 0.058 -0.537 -0.584 0.148 -0.174 RESID 45 (G): 2.254 ----- -0.421 0.628 ----- 0.214 RESID 46 (A): 1.793 0.078 0.731 0.180 -0.477 -0.350 RESID 47 (A): 1.468 0.448 0.776 0.684 -0.442 0.284 RESID 48 (F): 1.556 -0.522 -2.545 -0.286 -2.656 -0.187 RESID 49 (A): -1.076 -0.051 0.826 -1.542 0.821 0.202 RESID 50 (F): -3.274 -0.155 1.648 0.015 -0.966 -1.159 RESID 51 (I): 1.091 0.030 -0.634 -0.385 -0.124 -0.481 RESID 52 (E): 0.008 0.162 0.145 -1.527 -0.691 -0.168 RESID 53 (F): 5.243 -0.255 -0.076 1.227 -2.250 -0.097 RESID 54 (E): -0.436 -0.255 -0.940 0.877 0.576 -0.471 RESID 55 (D): 1.571 0.096 1.026 -0.891 0.620 0.960 RESID 56 (A): 2.555 -0.334 0.869 0.379 -0.484 0.218 RESID 57 (R): 2.086 -0.190 -0.094 0.047 -0.338 0.478 RESID 58 (D): 3.074 -0.423 -1.110 -0.019 -0.713 -1.194 RESID 59 (A): -2.583 -0.374 -0.444 0.142 0.626 -0.802 RESID 60 (A): -2.551 -0.017 2.219 0.083 -0.572 -0.466 RESID 61 (D): 1.649 -0.204 -1.359 0.093 -0.380 -0.186 RESID 62 (A): -0.654 -1.453 0.314 0.319 0.739 0.283 RESID 63 (I): -1.949 -0.499 0.792 1.714 1.109 -0.020 RESID 64 (K): 1.453 -0.254 0.364 0.654 0.347 -0.560 RESID 65 (E): -5.526 -0.157 0.175 0.051 1.216 0.264 RESID 66 (K): -4.078 0.149 1.261 -1.525 1.175 -0.080 RESID 67 (D): -0.063 -0.254 0.072 4.114 0.321 0.262 RESID 68 (G): 7.228 ----- -1.266 1.127 ----- -0.135 RESID 69 (C): 0.069 -0.562 -1.503 0.529 -1.108 -0.421 RESID 70 (D): 0.467 0.400 2.015 1.463 -1.852 -0.493 RESID 71 (F): 9.107 -0.406 -1.631 -0.443 0.161 1.801 RESID 72 (E): 5.068 -0.660 -0.486 -0.152 -1.714 -0.325 RESID 73 (G): 0.196 ----- 0.768 0.490 ----- 0.204 RESID 74 (N): 3.308 -0.163 0.963 -1.614 -0.871 -0.038 RESID 75 (K): -1.332 -0.119 2.047 -0.115 -0.171 -0.084 RESID 76 (L): 3.925 -0.276 3.614 0.476 -3.651 1.083 RESID 77 (R): -1.689 0.134 1.380 -2.079 -2.591 -1.250 RESID 78 (V): 2.211 0.548 0.132 -0.037 -1.582 1.169 RESID 79 (E): -4.109 -0.044 0.803 -1.570 -0.193 0.287 RESID 80 (V): -1.922 -0.351 ----- 2.793 -1.841 -0.152 RESID 81 (P): ----- 0.057 -0.865 -0.989 0.650 ----- RESID 82 (F): 4.995 -0.386 0.453 4.158 2.651 1.457 RESID 83 (N): -1.756 -0.253 -0.406 0.764 1.099 0.163 RESID 84 (A): -0.295 -0.246 -0.482 -0.401 -0.381 0.317 RESID 85 (R): 2.345 0.306 -1.031 -1.084 3.248 -0.834 DATA CS_STAT_INFO N RMS: 3.481 ppm Count: 83 Average Difference: -0.261 +/- 3.492 ppm DATA CS_STAT_INFO HA RMS: 0.391 ppm Count: 91 Average Difference: 0.138 +/- 0.368 ppm DATA CS_STAT_INFO C RMS: 1.363 ppm Count: 84 Average Difference: -0.033 +/- 1.371 ppm DATA CS_STAT_INFO CA RMS: 1.145 ppm Count: 86 Average Difference: -0.073 +/- 1.149 ppm DATA CS_STAT_INFO CB RMS: 1.389 ppm Count: 81 Average Difference: 0.151 +/- 1.390 ppm DATA CS_STAT_INFO HN RMS: 0.561 ppm Count: 83 Average Difference: 0.048 +/- 0.562 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 0 (H): HA 4.590 4.590 4.763 -0.173 RESID 0 (H): C 174.000 174.000 174.311 -0.311 RESID 0 (H): CA 55.300 55.300 56.586 -1.286 RESID 0 (H): CB 29.300 29.300 29.408 -0.108 RESID 1 (M): N 122.400 122.400 122.165 0.235 RESID 1 (M): HA 4.340 4.340 4.494 -0.154 RESID 1 (M): C 175.600 175.600 174.063 1.537 RESID 1 (M): CA 55.600 55.600 54.353 1.246 RESID 1 (M): CB 32.800 32.800 35.207 -2.407 RESID 1 (M): H 8.310 8.310 7.804 0.506 RESID 2 (V): N 123.200 123.200 121.916 1.284 RESID 2 (V): HA 3.960 3.960 4.468 -0.508 RESID 2 (V): C 175.600 175.600 174.611 0.989 RESID 2 (V): CA 62.300 62.300 62.254 0.046 RESID 2 (V): CB 32.300 32.300 33.199 -0.899 RESID 2 (V): H 8.180 8.180 8.230 -0.050 RESID 3 (I): N 126.200 126.200 123.632 2.568 RESID 3 (I): HA 4.050 4.050 4.602 -0.552 RESID 3 (I): C 175.800 175.800 175.986 -0.186 RESID 3 (I): CA 60.700 60.700 59.749 0.951 RESID 3 (I): CB 38.300 38.300 40.331 -2.031 RESID 3 (I): H 8.230 8.230 8.034 0.196 RESID 4 (R): N 126.100 126.100 122.676 3.424 RESID 4 (R): HA 4.180 4.180 4.346 -0.166 RESID 4 (R): C 175.900 175.900 175.416 0.484 RESID 4 (R): CA 56.000 56.000 56.493 -0.493 RESID 4 (R): CB 30.700 30.700 29.457 1.243 RESID 4 (R): H 8.360 8.360 8.736 -0.376 RESID 5 (E): N 122.200 122.200 118.353 3.847 RESID 5 (E): HA 4.140 4.140 4.471 -0.331 RESID 5 (E): C 176.100 176.100 174.488 1.612 RESID 5 (E): CA 56.600 56.600 55.477 1.123 RESID 5 (E): CB 30.300 30.300 30.937 -0.637 RESID 5 (E): H 8.400 8.400 7.723 0.677 RESID 6 (S): N 116.200 116.200 114.281 1.919 RESID 6 (S): HA 4.350 4.350 4.824 -0.474 RESID 6 (S): C 174.300 174.300 172.888 1.412 RESID 6 (S): CA 58.200 58.200 57.339 0.861 RESID 6 (S): CB 63.800 63.800 64.401 -0.601 RESID 6 (S): H 8.270 8.270 8.248 0.022 RESID 7 (V): N 119.800 119.800 125.032 -5.232 RESID 7 (V): HA 4.300 4.300 4.262 0.038 RESID 7 (V): C 175.500 175.500 175.819 -0.319 RESID 7 (V): CA 61.700 61.700 61.570 0.130 RESID 7 (V): CB 32.800 32.800 32.888 -0.088 RESID 7 (V): H 7.840 7.840 8.450 -0.610 RESID 8 (S): N 117.800 117.800 123.558 -5.758 RESID 8 (S): HA 4.240 4.240 4.353 -0.113 RESID 8 (S): C 172.500 172.500 173.758 -1.258 RESID 8 (S): CA 58.500 58.500 58.136 0.364 RESID 8 (S): CB 63.600 63.600 63.331 0.269 RESID 8 (S): H 8.530 8.530 8.604 -0.074 RESID 9 (R): N 123.000 123.000 120.794 2.206 RESID 9 (R): HA 5.500 5.500 5.057 0.443 RESID 9 (R): C 175.000 175.000 175.401 -0.401 RESID 9 (R): CA 54.300 54.300 54.802 -0.502 RESID 9 (R): CB 33.400 33.400 33.279 0.121 RESID 9 (R): H 7.350 7.350 8.323 -0.973 RESID 10 (I): N 114.000 114.000 122.789 -8.789 RESID 10 (I): HA 4.820 4.820 4.203 0.617 RESID 10 (I): C 173.000 173.000 174.252 -1.252 RESID 10 (I): CA 59.400 59.400 61.492 -2.092 RESID 10 (I): CB 40.900 40.900 39.252 1.648 RESID 10 (I): H 8.830 8.830 8.689 0.141 RESID 11 (Y): N 123.400 123.400 127.654 -4.254 RESID 11 (Y): HA 4.930 4.930 5.164 -0.234 RESID 11 (Y): C 173.000 173.000 173.124 -0.124 RESID 11 (Y): CA 56.000 56.000 55.575 0.425 RESID 11 (Y): CB 40.900 40.900 41.864 -0.964 RESID 11 (Y): H 8.690 8.690 7.981 0.709 RESID 12 (V): N 126.300 126.300 121.355 4.945 RESID 12 (V): HA 4.560 4.560 4.509 0.051 RESID 12 (V): C 174.100 174.100 173.465 0.635 RESID 12 (V): CA 60.200 60.200 59.007 1.193 RESID 12 (V): CB 33.400 33.400 34.936 -1.536 RESID 12 (V): H 8.370 8.370 8.135 0.235 RESID 13 (G): N 113.000 113.000 109.443 3.557 RESID 13 (G): C 173.100 173.100 173.113 -0.013 RESID 13 (G): CA 43.300 43.300 43.237 0.063 RESID 13 (G): H 9.350 9.350 8.337 1.013 RESID 14 (N): N 113.900 113.900 115.297 -1.397 RESID 14 (N): HA 4.280 4.280 4.047 0.233 RESID 14 (N): C 175.800 175.800 174.787 1.013 RESID 14 (N): CA 53.600 53.600 54.228 -0.628 RESID 14 (N): CB 37.700 37.700 37.690 0.010 RESID 14 (N): H 8.800 8.800 8.135 0.665 RESID 15 (L): N 115.800 115.800 121.380 -5.580 RESID 15 (L): HA 4.990 4.990 4.540 0.450 RESID 15 (L): CA 55.600 55.600 52.604 2.996 RESID 15 (L): CB 41.600 41.600 42.854 -1.254 RESID 15 (L): H 7.150 7.150 7.803 -0.653 RESID 16 (P): HA 4.070 4.070 4.603 -0.533 RESID 16 (P): C 171.500 171.500 176.330 -4.830 RESID 16 (P): CA 62.500 62.500 61.832 0.668 RESID 16 (P): CB 32.000 32.000 32.895 -0.895 RESID 17 (S): N 115.200 115.200 116.149 -0.949 RESID 17 (S): HA 4.300 4.300 4.334 -0.034 RESID 17 (S): C 174.200 174.200 173.949 0.251 RESID 17 (S): CA 58.200 58.200 59.539 -1.339 RESID 17 (S): CB 63.900 63.900 63.135 0.765 RESID 17 (S): H 8.470 8.470 8.440 0.030 RESID 18 (H): N 120.800 120.800 125.008 -4.208 RESID 18 (H): HA 4.550 4.550 4.670 -0.120 RESID 18 (H): C 175.100 175.100 174.367 0.733 RESID 18 (H): CA 55.500 55.500 56.049 -0.549 RESID 18 (H): CB 29.300 29.300 31.249 -1.949 RESID 18 (H): H 8.540 8.540 8.591 -0.051 RESID 19 (V): N 115.700 115.700 120.556 -4.856 RESID 19 (V): HA 4.260 4.260 4.308 -0.048 RESID 19 (V): C 174.000 174.000 175.923 -1.923 RESID 19 (V): CA 61.900 61.900 61.179 0.721 RESID 19 (V): CB 32.600 32.600 32.023 0.577 RESID 19 (V): H 6.650 6.650 7.887 -1.237 RESID 20 (S): N 118.800 118.800 122.031 -3.231 RESID 20 (S): HA 4.710 4.710 4.527 0.183 RESID 20 (S): C 175.900 175.900 175.656 0.244 RESID 20 (S): CA 55.800 55.800 57.429 -1.629 RESID 20 (S): CB 66.600 66.600 64.910 1.690 RESID 20 (S): H 8.930 8.930 8.328 0.602 RESID 21 (S): N 117.100 117.100 117.529 -0.429 RESID 21 (S): HA 3.880 3.880 4.113 -0.233 RESID 21 (S): C 176.200 176.200 176.612 -0.412 RESID 21 (S): CA 62.300 62.300 61.672 0.628 RESID 21 (S): CB 66.800 66.800 63.061 3.739 RESID 21 (S): H 9.080 9.080 8.923 0.157 RESID 22 (R): N 121.200 121.200 118.891 2.309 RESID 22 (R): HA 3.990 3.990 4.166 -0.176 RESID 22 (R): C 177.900 177.900 178.495 -0.595 RESID 22 (R): CA 58.700 58.700 59.048 -0.348 RESID 22 (R): CB 29.600 29.600 29.830 -0.230 RESID 22 (R): H 7.940 7.940 8.272 -0.332 RESID 23 (D): N 118.800 118.800 119.785 -0.985 RESID 23 (D): HA 4.390 4.390 4.569 -0.179 RESID 23 (D): C 179.200 179.200 178.366 0.834 RESID 23 (D): CA 57.300 57.300 56.671 0.629 RESID 23 (D): CB 41.000 41.000 40.498 0.502 RESID 23 (D): H 7.480 7.480 7.567 -0.087 RESID 24 (V): N 119.500 119.500 120.707 -1.207 RESID 24 (V): HA 3.370 3.370 3.669 -0.299 RESID 24 (V): C 177.500 177.500 177.599 -0.099 RESID 24 (V): CA 66.900 66.900 67.184 -0.284 RESID 24 (V): CB 31.400 31.400 31.841 -0.441 RESID 24 (V): H 7.450 7.450 8.461 -1.011 RESID 25 (E): N 121.400 121.400 119.886 1.514 RESID 25 (E): HA 3.570 3.570 3.960 -0.390 RESID 25 (E): C 178.400 178.400 178.793 -0.393 RESID 25 (E): CA 60.600 60.600 60.072 0.528 RESID 25 (E): CB 29.600 29.600 29.536 0.064 RESID 25 (E): H 8.580 8.580 8.352 0.228 RESID 26 (N): N 114.800 114.800 117.074 -2.274 RESID 26 (N): HA 4.320 4.320 4.465 -0.145 RESID 26 (N): C 177.400 177.400 177.727 -0.327 RESID 26 (N): CA 55.900 55.900 55.871 0.029 RESID 26 (N): CB 37.900 37.900 38.657 -0.757 RESID 26 (N): H 8.180 8.180 8.034 0.146 RESID 27 (E): N 118.900 118.900 119.848 -0.948 RESID 27 (E): HA 4.140 4.140 4.135 0.005 RESID 27 (E): C 176.400 176.400 179.096 -2.696 RESID 27 (E): CA 57.400 57.400 58.852 -1.452 RESID 27 (E): CB 29.400 29.400 29.605 -0.205 RESID 27 (E): H 7.340 7.340 8.115 -0.775 RESID 28 (F): N 114.100 114.100 119.076 -4.976 RESID 28 (F): HA 4.550 4.550 4.301 0.249 RESID 28 (F): C 176.300 176.300 177.978 -1.678 RESID 28 (F): CA 60.000 60.000 61.351 -1.351 RESID 28 (F): CB 40.800 40.800 38.865 1.935 RESID 28 (F): H 7.660 7.660 8.426 -0.766 RESID 29 (R): N 121.700 121.700 118.822 2.878 RESID 29 (R): HA 4.410 4.410 4.301 0.109 RESID 29 (R): C 177.100 177.100 177.563 -0.463 RESID 29 (R): CA 58.200 58.200 58.858 -0.658 RESID 29 (R): CB 29.300 29.300 30.220 -0.920 RESID 29 (R): H 8.120 8.120 7.989 0.131 RESID 30 (K): N 117.200 117.200 117.531 -0.331 RESID 30 (K): HA 3.830 3.830 4.218 -0.388 RESID 30 (K): C 177.100 177.100 178.525 -1.425 RESID 30 (K): CA 57.800 57.800 58.041 -0.241 RESID 30 (K): CB 31.100 31.100 32.063 -0.963 RESID 30 (K): H 7.630 7.630 7.652 -0.022 RESID 31 (Y): N 117.100 117.100 119.489 -2.389 RESID 31 (Y): HA 4.150 4.150 4.533 -0.383 RESID 31 (Y): C 174.400 174.400 176.704 -2.304 RESID 31 (Y): CA 59.900 59.900 60.139 -0.239 RESID 31 (Y): CB 37.900 37.900 39.855 -1.955 RESID 31 (Y): H 7.410 7.410 8.152 -0.742 RESID 32 (G): N 104.100 104.100 103.844 0.256 RESID 32 (G): C 177.000 177.000 171.700 5.300 RESID 32 (G): CA 44.500 44.500 44.942 -0.442 RESID 32 (G): H 7.240 7.240 8.030 -0.790 RESID 33 (N): N 115.300 115.300 119.318 -4.018 RESID 33 (N): HA 4.440 4.440 4.673 -0.233 RESID 33 (N): C 175.500 175.500 174.325 1.175 RESID 33 (N): CA 54.300 54.300 53.194 1.106 RESID 33 (N): CB 38.400 38.400 38.824 -0.424 RESID 33 (N): H 8.460 8.460 8.514 -0.054 RESID 34 (I): N 126.700 126.700 125.683 1.017 RESID 34 (I): HA 3.790 3.790 4.292 -0.502 RESID 34 (I): C 175.600 175.600 175.058 0.542 RESID 34 (I): CA 61.300 61.300 60.632 0.668 RESID 34 (I): CB 40.000 40.000 38.639 1.361 RESID 34 (I): H 8.050 8.050 8.262 -0.212 RESID 35 (L): N 127.400 127.400 128.624 -1.224 RESID 35 (L): HA 4.160 4.160 4.512 -0.352 RESID 35 (L): C 177.200 177.200 176.173 1.027 RESID 35 (L): CA 55.500 55.500 55.421 0.079 RESID 35 (L): CB 42.700 42.700 42.716 -0.016 RESID 35 (L): H 8.780 8.780 8.814 -0.034 RESID 36 (K): N 117.000 117.000 118.683 -1.683 RESID 36 (K): HA 4.240 4.240 4.519 -0.279 RESID 36 (K): C 173.600 173.600 173.855 -0.255 RESID 36 (K): CA 55.900 55.900 56.377 -0.477 RESID 36 (K): CB 36.600 36.600 35.366 1.234 RESID 36 (K): H 7.110 7.110 7.489 -0.379 RESID 37 (C): N 125.400 125.400 125.602 -0.202 RESID 37 (C): HA 4.700 4.700 5.447 -0.747 RESID 37 (C): C 171.600 171.600 172.621 -1.021 RESID 37 (C): CA 57.900 57.900 57.319 0.581 RESID 37 (C): CB 27.100 27.100 29.031 -1.931 RESID 37 (C): H 8.610 8.610 8.781 -0.171 RESID 38 (D): N 128.200 128.200 128.032 0.168 RESID 38 (D): HA 4.950 4.950 5.013 -0.063 RESID 38 (D): C 174.300 174.300 173.982 0.318 RESID 38 (D): CA 53.200 53.200 53.751 -0.551 RESID 38 (D): CB 44.300 44.300 45.785 -1.485 RESID 38 (D): H 8.290 8.290 8.584 -0.294 RESID 39 (V): N 123.500 123.500 120.506 2.994 RESID 39 (V): HA 4.300 4.300 5.005 -0.705 RESID 39 (V): C 175.000 175.000 175.208 -0.208 RESID 39 (V): CA 61.700 61.700 61.257 0.443 RESID 39 (V): CB 33.100 33.100 34.003 -0.903 RESID 39 (V): H 8.380 8.380 8.601 -0.221 RESID 40 (K): N 129.100 129.100 126.551 2.549 RESID 40 (K): HA 4.320 4.320 4.980 -0.660 RESID 40 (K): C 173.700 173.700 174.566 -0.866 RESID 40 (K): CA 53.900 53.900 54.435 -0.535 RESID 40 (K): CB 35.500 35.500 35.864 -0.364 RESID 40 (K): H 8.680 8.680 9.330 -0.650 RESID 41 (K): N 117.300 117.300 120.863 -3.563 RESID 41 (K): HA 4.980 4.980 5.299 -0.319 RESID 41 (K): C 177.800 177.800 175.503 2.297 RESID 41 (K): CA 54.600 54.600 54.671 -0.071 RESID 41 (K): CB 35.000 35.000 35.219 -0.219 RESID 41 (K): H 7.900 7.900 8.387 -0.487 RESID 42 (T): N 113.200 113.200 115.589 -2.389 RESID 42 (T): HA 4.680 4.680 4.708 -0.028 RESID 42 (T): C 176.900 176.900 176.088 0.812 RESID 42 (T): CA 60.200 60.200 60.467 -0.267 RESID 42 (T): CB 71.600 71.600 69.949 1.651 RESID 42 (T): H 8.730 8.730 8.630 0.100 RESID 43 (V): N 120.000 120.000 127.130 -7.130 RESID 43 (V): HA 3.920 3.920 3.966 -0.046 RESID 43 (V): C 177.000 177.000 176.335 0.665 RESID 43 (V): CA 64.700 64.700 64.295 0.405 RESID 43 (V): CB 31.800 31.800 32.047 -0.247 RESID 43 (V): H 8.730 8.730 8.617 0.113 RESID 44 (S): N 113.400 113.400 114.075 -0.675 RESID 44 (S): HA 4.360 4.360 4.359 0.001 RESID 44 (S): C 174.800 174.800 175.237 -0.437 RESID 44 (S): CA 58.400 58.400 58.587 -0.187 RESID 44 (S): CB 63.500 63.500 63.497 0.003 RESID 44 (S): H 7.760 7.760 7.906 -0.146 RESID 45 (G): N 110.200 110.200 108.767 1.433 RESID 45 (G): C 173.500 173.500 173.685 -0.185 RESID 45 (G): CA 45.300 45.300 44.858 0.442 RESID 45 (G): H 7.820 7.820 7.804 0.016 RESID 46 (A): N 123.900 123.900 122.088 1.812 RESID 46 (A): HA 4.390 4.390 4.223 0.167 RESID 46 (A): C 176.100 176.100 175.224 0.876 RESID 46 (A): CA 51.900 51.900 51.910 -0.010 RESID 46 (A): CB 19.800 19.800 19.894 -0.094 RESID 46 (A): H 7.440 7.440 7.765 -0.325 RESID 47 (A): N 123.100 123.100 122.089 1.011 RESID 47 (A): HA 5.200 5.200 5.136 0.064 RESID 47 (A): C 176.100 176.100 175.000 1.100 RESID 47 (A): CA 50.900 50.900 50.110 0.790 RESID 47 (A): CB 21.900 21.900 22.585 -0.685 RESID 47 (A): H 8.350 8.350 7.920 0.430 RESID 48 (F): N 118.700 118.700 116.975 1.725 RESID 48 (F): HA 5.030 5.030 5.215 -0.185 RESID 48 (F): C 171.600 171.600 173.973 -2.373 RESID 48 (F): CA 55.700 55.700 57.016 -1.316 RESID 48 (F): CB 41.200 41.200 43.297 -2.097 RESID 48 (F): H 8.550 8.550 9.150 -0.600 RESID 49 (A): N 120.400 120.400 124.778 -4.378 RESID 49 (A): HA 5.330 5.330 5.364 -0.034 RESID 49 (A): C 175.500 175.500 175.374 0.126 RESID 49 (A): CA 49.300 49.300 50.165 -0.865 RESID 49 (A): CB 23.700 23.700 21.651 2.049 RESID 49 (A): H 9.240 9.240 8.992 0.248 RESID 50 (F): N 115.000 115.000 120.922 -5.922 RESID 50 (F): HA 5.600 5.600 5.616 -0.016 RESID 50 (F): C 176.000 176.000 174.302 1.698 RESID 50 (F): CA 56.500 56.500 56.339 0.161 RESID 50 (F): CB 42.200 42.200 43.273 -1.073 RESID 50 (F): H 7.920 7.920 9.031 -1.111 RESID 51 (I): N 123.000 123.000 122.101 0.899 RESID 51 (I): HA 4.450 4.450 4.800 -0.350 RESID 51 (I): C 173.700 173.700 174.583 -0.883 RESID 51 (I): CA 60.200 60.200 60.276 -0.076 RESID 51 (I): CB 40.700 40.700 40.092 0.609 RESID 51 (I): H 8.490 8.490 9.129 -0.639 RESID 52 (E): N 126.600 126.600 127.414 -0.814 RESID 52 (E): HA 4.770 4.770 4.518 0.252 RESID 52 (E): C 175.300 175.300 175.042 0.258 RESID 52 (E): CA 54.700 54.700 56.677 -1.977 RESID 52 (E): CB 31.500 31.500 31.602 -0.103 RESID 52 (E): H 8.610 8.610 9.088 -0.478 RESID 53 (F): N 126.100 126.100 125.494 0.606 RESID 53 (F): HA 4.800 4.800 5.231 -0.431 RESID 53 (F): C 175.400 175.400 175.787 -0.387 RESID 53 (F): CA 58.200 58.200 56.764 1.436 RESID 53 (F): CB 40.900 40.900 43.049 -2.149 RESID 53 (F): H 8.800 8.800 9.168 -0.368 RESID 54 (E): N 120.700 120.700 123.765 -3.065 RESID 54 (E): HA 3.930 3.930 4.163 -0.233 RESID 54 (E): C 175.300 175.300 175.720 -0.420 RESID 54 (E): CA 59.100 59.100 57.728 1.372 RESID 54 (E): CB 30.800 30.800 30.427 0.373 RESID 54 (E): H 8.160 8.160 8.343 -0.183 RESID 55 (D): N 117.900 117.900 119.229 -1.329 RESID 55 (D): HA 4.920 4.920 4.881 0.039 RESID 55 (D): C 176.400 176.400 175.535 0.865 RESID 55 (D): CA 52.400 52.400 53.408 -1.008 RESID 55 (D): CB 44.400 44.400 42.915 1.485 RESID 55 (D): H 8.740 8.740 8.276 0.464 RESID 56 (A): N 128.900 128.900 126.578 2.322 RESID 56 (A): HA 3.830 3.830 4.067 -0.237 RESID 56 (A): C 179.800 179.800 179.163 0.637 RESID 56 (A): CA 55.200 55.200 55.220 -0.020 RESID 56 (A): CB 18.900 18.900 19.203 -0.303 RESID 56 (A): H 8.800 8.800 8.645 0.155 RESID 57 (R): N 119.200 119.200 117.551 1.649 RESID 57 (R): HA 3.890 3.890 4.084 -0.194 RESID 57 (R): C 178.000 178.000 177.721 0.279 RESID 57 (R): CA 58.900 58.900 59.665 -0.765 RESID 57 (R): CB 29.300 29.300 29.681 -0.381 RESID 57 (R): H 8.950 8.950 8.512 0.438 RESID 58 (D): N 120.900 120.900 117.770 3.130 RESID 58 (D): HA 4.090 4.090 4.529 -0.439 RESID 58 (D): C 176.700 176.700 177.749 -1.049 RESID 58 (D): CA 56.500 56.500 56.908 -0.408 RESID 58 (D): CB 39.900 39.900 40.696 -0.796 RESID 58 (D): H 7.020 7.020 8.404 -1.384 RESID 59 (A): N 119.700 119.700 122.165 -2.465 RESID 59 (A): HA 3.080 3.080 4.603 -1.523 RESID 59 (A): C 178.100 178.100 179.525 -1.425 RESID 59 (A): CA 54.300 54.300 54.821 -0.520 RESID 59 (A): CB 18.400 18.400 18.815 -0.415 RESID 59 (A): H 6.440 6.440 7.543 -1.103 RESID 60 (A): N 117.600 117.600 121.258 -3.658 RESID 60 (A): HA 3.830 3.830 4.030 -0.200 RESID 60 (A): C 180.900 180.900 179.356 1.544 RESID 60 (A): CA 54.900 54.900 55.494 -0.594 RESID 60 (A): CB 17.700 17.700 18.272 -0.572 RESID 60 (A): H 7.330 7.330 8.530 -1.200 RESID 61 (D): N 120.100 120.100 117.672 2.428 RESID 61 (D): HA 4.210 4.210 4.457 -0.247 RESID 61 (D): C 176.700 176.700 177.939 -1.239 RESID 61 (D): CA 57.100 57.100 57.020 0.080 RESID 61 (D): CB 40.100 40.100 40.486 -0.386 RESID 61 (D): H 7.590 7.590 8.175 -0.585 RESID 62 (A): N 122.200 122.200 121.709 0.491 RESID 62 (A): HA 2.420 2.420 4.082 -1.662 RESID 62 (A): C 179.300 179.300 178.552 0.748 RESID 62 (A): CA 54.600 54.600 53.726 0.874 RESID 62 (A): CB 19.100 19.100 18.776 0.324 RESID 62 (A): H 7.440 7.440 7.433 0.007 RESID 63 (I): N 116.700 116.700 118.693 -1.993 RESID 63 (I): HA 3.240 3.240 4.245 -1.005 RESID 63 (I): C 177.800 177.800 178.315 -0.515 RESID 63 (I): CA 65.600 65.600 63.053 2.547 RESID 63 (I): CB 38.900 38.900 38.371 0.529 RESID 63 (I): H 7.540 7.540 8.397 -0.857 RESID 64 (K): N 117.400 117.400 119.956 -2.556 RESID 64 (K): HA 3.900 3.900 4.108 -0.208 RESID 64 (K): C 178.900 178.900 178.394 0.506 RESID 64 (K): CA 58.800 58.800 58.942 -0.142 RESID 64 (K): CB 32.600 32.600 31.541 1.059 RESID 64 (K): H 7.490 7.490 8.513 -1.023 RESID 65 (E): N 113.800 113.800 117.984 -4.184 RESID 65 (E): HA 4.160 4.160 4.277 -0.117 RESID 65 (E): C 178.300 178.300 177.417 0.883 RESID 65 (E): CA 58.300 58.300 58.156 0.144 RESID 65 (E): CB 30.700 30.700 28.721 1.979 RESID 65 (E): H 7.960 7.960 8.199 -0.239 RESID 66 (K): N 114.700 114.700 118.434 -3.734 RESID 66 (K): HA 4.470 4.470 4.559 -0.089 RESID 66 (K): C 177.500 177.500 176.310 1.190 RESID 66 (K): CA 54.400 54.400 55.118 -0.718 RESID 66 (K): CB 33.000 33.000 32.303 0.697 RESID 66 (K): H 8.050 8.050 7.720 0.330 RESID 67 (D): N 118.800 118.800 120.226 -1.426 RESID 67 (D): HA 4.220 4.220 4.480 -0.260 RESID 67 (D): C 177.700 177.700 177.684 0.016 RESID 67 (D): CA 58.400 58.400 54.305 4.095 RESID 67 (D): CB 41.400 41.400 41.293 0.107 RESID 67 (D): H 7.620 7.620 7.442 0.178 RESID 68 (G): N 115.600 115.600 107.772 7.828 RESID 68 (G): C 173.800 173.800 174.601 -0.801 RESID 68 (G): CA 45.900 45.900 44.773 1.127 RESID 68 (G): H 8.470 8.470 8.548 -0.078 RESID 69 (C): N 119.200 119.200 121.152 -1.952 RESID 69 (C): HA 4.160 4.160 4.766 -0.606 RESID 69 (C): C 172.600 172.600 174.786 -2.186 RESID 69 (C): CA 58.000 58.000 57.553 0.447 RESID 69 (C): CB 28.700 28.700 29.211 -0.511 RESID 69 (C): H 7.890 7.890 8.087 -0.197 RESID 70 (D): N 122.200 122.200 124.980 -2.780 RESID 70 (D): HA 4.830 4.830 4.866 -0.036 RESID 70 (D): C 176.400 176.400 175.218 1.182 RESID 70 (D): CA 54.700 54.700 54.358 0.342 RESID 70 (D): CB 42.700 42.700 41.930 0.770 RESID 70 (D): H 8.360 8.360 8.708 -0.348 RESID 71 (F): N 127.600 127.600 121.530 6.070 RESID 71 (F): HA 4.600 4.600 5.184 -0.584 RESID 71 (F): C 173.600 173.600 174.399 -0.799 RESID 71 (F): CA 56.800 56.800 56.211 0.589 RESID 71 (F): CB 40.700 40.700 42.590 -1.890 RESID 71 (F): H 9.390 9.390 7.790 1.600 RESID 72 (E): N 123.900 123.900 122.194 1.706 RESID 72 (E): HA 3.540 3.540 4.067 -0.527 RESID 72 (E): C 175.500 175.500 175.913 -0.413 RESID 72 (E): CA 56.700 56.700 56.497 0.203 RESID 72 (E): CB 27.300 27.300 29.462 -2.162 RESID 72 (E): H 8.940 8.940 9.140 -0.200 RESID 73 (G): N 105.200 105.200 109.554 -4.354 RESID 73 (G): C 174.100 174.100 173.051 1.049 RESID 73 (G): CA 45.600 45.600 44.902 0.698 RESID 73 (G): H 8.350 8.350 8.606 -0.256 RESID 74 (N): N 121.000 121.000 115.705 5.295 RESID 74 (N): HA 4.760 4.760 4.892 -0.132 RESID 74 (N): C 174.000 174.000 173.083 0.917 RESID 74 (N): CA 50.900 50.900 51.978 -1.078 RESID 74 (N): CB 39.700 39.700 40.157 -0.457 RESID 74 (N): H 7.740 7.740 7.872 -0.132 RESID 75 (K): N 121.400 121.400 120.389 1.011 RESID 75 (K): HA 4.470 4.470 4.612 -0.142 RESID 75 (K): C 176.900 176.900 174.979 1.921 RESID 75 (K): CA 55.300 55.300 56.139 -0.839 RESID 75 (K): CB 31.900 31.900 33.466 -1.566 RESID 75 (K): H 8.380 8.380 8.467 -0.087 RESID 76 (L): N 127.400 127.400 124.291 3.109 RESID 76 (L): HA 4.430 4.430 4.447 -0.017 RESID 76 (L): C 177.600 177.600 174.190 3.410 RESID 76 (L): CA 55.300 55.300 55.304 -0.004 RESID 76 (L): CB 43.100 43.100 45.510 -2.410 RESID 76 (L): H 8.950 8.950 8.380 0.570 RESID 77 (R): N 121.800 121.800 126.141 -4.341 RESID 77 (R): HA 4.900 4.900 4.787 0.113 RESID 77 (R): C 174.700 174.700 173.925 0.775 RESID 77 (R): CA 54.000 54.000 55.543 -1.543 RESID 77 (R): CB 32.300 32.300 32.313 -0.014 RESID 77 (R): H 7.530 7.530 8.854 -1.324 RESID 78 (V): N 127.000 127.000 125.241 1.759 RESID 78 (V): HA 5.280 5.280 4.282 0.998 RESID 78 (V): C 174.200 174.200 174.402 -0.202 RESID 78 (V): CA 61.200 61.200 61.731 -0.531 RESID 78 (V): CB 33.400 33.400 34.260 -0.860 RESID 78 (V): H 9.660 9.660 8.601 1.059 RESID 79 (E): N 121.900 121.900 127.288 -5.388 RESID 79 (E): HA 4.710 4.710 4.686 0.024 RESID 79 (E): C 174.600 174.600 174.217 0.383 RESID 79 (E): CA 53.900 53.900 55.276 -1.376 RESID 79 (E): CB 34.400 34.400 33.978 0.422 RESID 79 (E): H 8.980 8.980 8.505 0.475 RESID 80 (V): N 121.300 121.300 122.401 -1.101 RESID 80 (V): HA 4.370 4.370 4.336 0.034 RESID 80 (V): CA 61.000 61.000 58.176 2.824 RESID 80 (V): CB 32.100 32.100 31.010 1.090 RESID 80 (V): H 8.410 8.410 8.487 -0.077 RESID 81 (P): HA 4.260 4.260 4.307 -0.047 RESID 81 (P): C 176.100 176.100 177.186 -1.086 RESID 81 (P): CA 63.100 63.100 64.831 -1.731 RESID 81 (P): CB 32.100 32.100 32.205 -0.105 RESID 82 (F): N 122.200 122.200 114.336 7.864 RESID 82 (F): HA 4.290 4.290 4.375 -0.085 RESID 82 (F): C 175.300 175.300 176.647 -1.347 RESID 82 (F): CA 58.100 58.100 58.719 -0.619 RESID 82 (F): CB 39.400 39.400 38.289 1.111 RESID 82 (F): H 8.150 8.150 7.936 0.214 RESID 83 (N): N 120.800 120.800 116.095 4.705 RESID 83 (N): HA 4.440 4.440 4.003 0.437 RESID 83 (N): C 174.100 174.100 174.634 -0.534 RESID 83 (N): CA 52.700 52.700 55.571 -2.871 RESID 83 (N): CB 38.700 38.700 37.717 0.984 RESID 83 (N): H 8.110 8.110 7.501 0.609 RESID 84 (A): N 123.700 123.700 122.230 1.470 RESID 84 (A): HA 4.080 4.080 4.817 -0.737 RESID 84 (A): C 177.100 177.100 175.500 1.600 RESID 84 (A): CA 52.400 52.400 52.038 0.363 RESID 84 (A): CB 19.100 19.100 21.211 -2.111 RESID 84 (A): H 8.020 8.020 8.222 -0.202 RESID 85 (R): N 120.200 120.200 119.729 0.471 RESID 85 (R): HA 4.150 4.150 4.754 -0.604 RESID 85 (R): C 175.200 175.200 174.743 0.457 RESID 85 (R): CA 56.000 56.000 55.698 0.302 RESID 85 (R): CB 30.800 30.800 32.692 -1.892 RESID 85 (R): H 8.040 8.040 8.627 -0.587 N HA C CA CB H RESID 1 (M): 0.235 -0.154 1.537 1.246 -2.407 0.506 RESID 2 (V): 1.284 -0.508 0.989 0.046 -0.899 -0.050 RESID 3 (I): 2.568 -0.552 -0.186 0.951 -2.031 0.196 RESID 4 (R): 3.424 -0.166 0.484 -0.493 1.243 -0.376 RESID 5 (E): 3.847 -0.331 1.612 1.123 -0.637 0.677 RESID 6 (S): 1.919 -0.474 1.412 0.861 -0.601 0.022 RESID 7 (V): -5.232 0.038 -0.319 0.130 -0.088 -0.610 RESID 8 (S): -5.758 -0.113 -1.258 0.364 0.269 -0.074 RESID 9 (R): 2.206 0.443 -0.401 -0.502 0.121 -0.973 RESID 10 (I): -8.789 0.617 -1.252 -2.092 1.648 0.141 RESID 11 (Y): -4.254 -0.234 -0.124 0.425 -0.964 0.709 RESID 12 (V): 4.945 0.051 0.635 1.193 -1.536 0.235 RESID 13 (G): 3.557 ----- -0.013 0.063 ----- 1.013 RESID 14 (N): -1.397 0.233 1.013 -0.628 0.010 0.665 RESID 15 (L): -5.580 0.450 ----- 2.996 -1.254 -0.653 RESID 16 (P): ----- -0.533 -4.830 0.668 -0.895 ----- RESID 17 (S): -0.949 -0.034 0.251 -1.339 0.765 0.030 RESID 18 (H): -4.208 -0.120 0.733 -0.549 -1.949 -0.051 RESID 19 (V): -4.856 -0.048 -1.923 0.721 0.577 -1.237 RESID 20 (S): -3.231 0.183 0.244 -1.629 1.690 0.602 RESID 21 (S): -0.429 -0.233 -0.412 0.628 3.739 0.157 RESID 22 (R): 2.309 -0.176 -0.595 -0.348 -0.230 -0.332 RESID 23 (D): -0.985 -0.179 0.834 0.629 0.502 -0.087 RESID 24 (V): -1.207 -0.299 -0.099 -0.284 -0.441 -1.011 RESID 25 (E): 1.514 -0.390 -0.393 0.528 0.064 0.228 RESID 26 (N): -2.274 -0.145 -0.327 0.029 -0.757 0.146 RESID 27 (E): -0.948 0.005 -2.696 -1.452 -0.205 -0.775 RESID 28 (F): -4.976 0.249 -1.678 -1.351 1.935 -0.766 RESID 29 (R): 2.878 0.109 -0.463 -0.658 -0.920 0.131 RESID 30 (K): -0.331 -0.388 -1.425 -0.241 -0.963 -0.022 RESID 31 (Y): -2.389 -0.383 -2.304 -0.239 -1.955 -0.742 RESID 32 (G): 0.256 ----- 5.300 -0.442 ----- -0.790 RESID 33 (N): -4.018 -0.233 1.175 1.106 -0.424 -0.054 RESID 34 (I): 1.017 -0.502 0.542 0.668 1.361 -0.212 RESID 35 (L): -1.224 -0.352 1.027 0.079 -0.016 -0.034 RESID 36 (K): -1.683 -0.279 -0.255 -0.477 1.234 -0.379 RESID 37 (C): -0.202 -0.747 -1.021 0.581 -1.931 -0.171 RESID 38 (D): 0.168 -0.063 0.318 -0.551 -1.485 -0.294 RESID 39 (V): 2.994 -0.705 -0.208 0.443 -0.903 -0.221 RESID 40 (K): 2.549 -0.660 -0.866 -0.535 -0.364 -0.650 RESID 41 (K): -3.563 -0.319 2.297 -0.071 -0.219 -0.487 RESID 42 (T): -2.389 -0.028 0.812 -0.267 1.651 0.100 RESID 43 (V): -7.130 -0.046 0.665 0.405 -0.247 0.113 RESID 44 (S): -0.675 0.001 -0.437 -0.187 0.003 -0.146 RESID 45 (G): 1.433 ----- -0.185 0.442 ----- 0.016 RESID 46 (A): 1.812 0.167 0.876 -0.010 -0.094 -0.325 RESID 47 (A): 1.011 0.064 1.100 0.790 -0.685 0.430 RESID 48 (F): 1.725 -0.185 -2.373 -1.316 -2.097 -0.600 RESID 49 (A): -4.378 -0.034 0.126 -0.865 2.049 0.248 RESID 50 (F): -5.922 -0.016 1.698 0.161 -1.073 -1.111 RESID 51 (I): 0.899 -0.350 -0.883 -0.076 0.609 -0.639 RESID 52 (E): -0.814 0.252 0.258 -1.977 -0.103 -0.478 RESID 53 (F): 0.606 -0.431 -0.387 1.436 -2.149 -0.368 RESID 54 (E): -3.065 -0.233 -0.420 1.372 0.373 -0.183 RESID 55 (D): -1.329 0.039 0.865 -1.008 1.485 0.464 RESID 56 (A): 2.322 -0.237 0.637 -0.020 -0.303 0.155 RESID 57 (R): 1.649 -0.194 0.279 -0.765 -0.381 0.438 RESID 58 (D): 3.130 -0.439 -1.049 -0.408 -0.796 -1.384 RESID 59 (A): -2.465 -1.523 -1.425 -0.520 -0.415 -1.103 RESID 60 (A): -3.658 -0.200 1.544 -0.594 -0.572 -1.200 RESID 61 (D): 2.428 -0.247 -1.239 0.080 -0.386 -0.585 RESID 62 (A): 0.491 -1.662 0.748 0.874 0.324 0.007 RESID 63 (I): -1.993 -1.005 -0.515 2.547 0.529 -0.857 RESID 64 (K): -2.556 -0.208 0.506 -0.142 1.059 -1.023 RESID 65 (E): -4.184 -0.117 0.883 0.144 1.979 -0.239 RESID 66 (K): -3.734 -0.089 1.190 -0.718 0.697 0.330 RESID 67 (D): -1.426 -0.260 0.016 4.095 0.107 0.178 RESID 68 (G): 7.828 ----- -0.801 1.127 ----- -0.078 RESID 69 (C): -1.952 -0.606 -2.186 0.447 -0.511 -0.197 RESID 70 (D): -2.780 -0.036 1.182 0.342 0.770 -0.348 RESID 71 (F): 6.070 -0.584 -0.799 0.589 -1.890 1.600 RESID 72 (E): 1.706 -0.527 -0.413 0.203 -2.162 -0.200 RESID 73 (G): -4.354 ----- 1.049 0.698 ----- -0.256 RESID 74 (N): 5.295 -0.132 0.917 -1.078 -0.457 -0.132 RESID 75 (K): 1.011 -0.142 1.921 -0.839 -1.566 -0.087 RESID 76 (L): 3.109 -0.017 3.410 -0.004 -2.410 0.570 RESID 77 (R): -4.341 0.113 0.775 -1.543 -0.014 -1.324 RESID 78 (V): 1.759 0.998 -0.202 -0.531 -0.860 1.059 RESID 79 (E): -5.388 0.024 0.383 -1.376 0.422 0.475 RESID 80 (V): -1.101 0.034 ----- 2.824 1.090 -0.077 RESID 81 (P): ----- -0.047 -1.086 -1.731 -0.105 ----- RESID 82 (F): 7.864 -0.085 -1.347 -0.619 1.111 0.214 RESID 83 (N): 4.705 0.437 -0.534 -2.871 0.984 0.609 RESID 84 (A): 1.470 -0.737 1.600 0.363 -2.111 -0.202 RESID 85 (R): 0.471 -0.604 0.457 0.302 -1.892 -0.587 DATA CS_STAT_INFO N RMS: 3.395 ppm Count: 83 Average Difference: 0.454 +/- 3.385 ppm DATA CS_STAT_INFO HA RMS: 0.440 ppm Count: 91 Average Difference: 0.170 +/- 0.408 ppm DATA CS_STAT_INFO C RMS: 1.356 ppm Count: 84 Average Difference: -0.055 +/- 1.363 ppm DATA CS_STAT_INFO CA RMS: 1.099 ppm Count: 86 Average Difference: -0.001 +/- 1.106 ppm DATA CS_STAT_INFO CB RMS: 1.226 ppm Count: 81 Average Difference: 0.211 +/- 1.215 ppm DATA CS_STAT_INFO HN RMS: 0.585 ppm Count: 83 Average Difference: 0.148 +/- 0.570 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 0 (H): HA 4.590 4.590 4.821 -0.231 RESID 0 (H): C 174.000 174.000 174.597 -0.597 RESID 0 (H): CA 55.300 55.300 55.233 0.068 RESID 0 (H): CB 29.300 29.300 30.481 -1.181 RESID 1 (M): N 122.400 122.400 119.608 2.792 RESID 1 (M): HA 4.340 4.340 4.421 -0.081 RESID 1 (M): C 175.600 175.600 174.959 0.641 RESID 1 (M): CA 55.600 55.600 54.660 0.940 RESID 1 (M): CB 32.800 32.800 35.371 -2.571 RESID 1 (M): H 8.310 8.310 8.446 -0.136 RESID 2 (V): N 123.200 123.200 122.571 0.629 RESID 2 (V): HA 3.960 3.960 4.151 -0.191 RESID 2 (V): C 175.600 175.600 175.204 0.396 RESID 2 (V): CA 62.300 62.300 62.975 -0.675 RESID 2 (V): CB 32.300 32.300 32.712 -0.412 RESID 2 (V): H 8.180 8.180 8.296 -0.117 RESID 3 (I): N 126.200 126.200 125.770 0.430 RESID 3 (I): HA 4.050 4.050 4.212 -0.162 RESID 3 (I): C 175.800 175.800 175.299 0.501 RESID 3 (I): CA 60.700 60.700 61.231 -0.531 RESID 3 (I): CB 38.300 38.300 39.216 -0.916 RESID 3 (I): H 8.230 8.230 8.550 -0.320 RESID 4 (R): N 126.100 126.100 119.948 6.152 RESID 4 (R): HA 4.180 4.180 4.456 -0.276 RESID 4 (R): C 175.900 175.900 175.015 0.885 RESID 4 (R): CA 56.000 56.000 55.620 0.380 RESID 4 (R): CB 30.700 30.700 32.624 -1.925 RESID 4 (R): H 8.360 8.360 7.818 0.542 RESID 5 (E): N 122.200 122.200 118.529 3.671 RESID 5 (E): HA 4.140 4.140 4.051 0.089 RESID 5 (E): C 176.100 176.100 175.180 0.920 RESID 5 (E): CA 56.600 56.600 57.358 -0.758 RESID 5 (E): CB 30.300 30.300 28.975 1.325 RESID 5 (E): H 8.400 8.400 8.803 -0.403 RESID 6 (S): N 116.200 116.200 112.245 3.955 RESID 6 (S): HA 4.350 4.350 4.187 0.163 RESID 6 (S): C 174.300 174.300 174.321 -0.021 RESID 6 (S): CA 58.200 58.200 58.685 -0.485 RESID 6 (S): CB 63.800 63.800 63.353 0.447 RESID 6 (S): H 8.270 8.270 7.391 0.879 RESID 7 (V): N 119.800 119.800 127.290 -7.490 RESID 7 (V): HA 4.300 4.300 4.086 0.214 RESID 7 (V): C 175.500 175.500 175.081 0.419 RESID 7 (V): CA 61.700 61.700 61.723 -0.023 RESID 7 (V): CB 32.800 32.800 30.190 2.610 RESID 7 (V): H 7.840 7.840 8.867 -1.027 RESID 8 (S): N 117.800 117.800 119.288 -1.488 RESID 8 (S): HA 4.240 4.240 4.085 0.155 RESID 8 (S): C 172.500 172.500 173.120 -0.620 RESID 8 (S): CA 58.500 58.500 58.845 -0.345 RESID 8 (S): CB 63.600 63.600 63.276 0.323 RESID 8 (S): H 8.530 8.530 8.050 0.480 RESID 9 (R): N 123.000 123.000 120.012 2.988 RESID 9 (R): HA 5.500 5.500 4.663 0.837 RESID 9 (R): C 175.000 175.000 174.643 0.357 RESID 9 (R): CA 54.300 54.300 54.542 -0.242 RESID 9 (R): CB 33.400 33.400 32.853 0.547 RESID 9 (R): H 7.350 7.350 7.353 -0.003 RESID 10 (I): N 114.000 114.000 122.360 -8.360 RESID 10 (I): HA 4.820 4.820 4.061 0.759 RESID 10 (I): C 173.000 173.000 174.639 -1.639 RESID 10 (I): CA 59.400 59.400 62.063 -2.663 RESID 10 (I): CB 40.900 40.900 38.644 2.256 RESID 10 (I): H 8.830 8.830 8.335 0.495 RESID 11 (Y): N 123.400 123.400 128.086 -4.686 RESID 11 (Y): HA 4.930 4.930 5.164 -0.234 RESID 11 (Y): C 173.000 173.000 173.084 -0.084 RESID 11 (Y): CA 56.000 56.000 55.603 0.397 RESID 11 (Y): CB 40.900 40.900 42.242 -1.342 RESID 11 (Y): H 8.690 8.690 8.501 0.189 RESID 12 (V): N 126.300 126.300 124.923 1.377 RESID 12 (V): HA 4.560 4.560 4.604 -0.044 RESID 12 (V): C 174.100 174.100 173.250 0.850 RESID 12 (V): CA 60.200 60.200 59.024 1.176 RESID 12 (V): CB 33.400 33.400 35.993 -2.593 RESID 12 (V): H 8.370 8.370 8.216 0.154 RESID 13 (G): N 113.000 113.000 113.087 -0.087 RESID 13 (G): C 173.100 173.100 172.544 0.556 RESID 13 (G): CA 43.300 43.300 43.524 -0.224 RESID 13 (G): H 9.350 9.350 8.590 0.760 RESID 14 (N): N 113.900 113.900 116.120 -2.220 RESID 14 (N): HA 4.280 4.280 4.121 0.159 RESID 14 (N): C 175.800 175.800 175.034 0.766 RESID 14 (N): CA 53.600 53.600 54.125 -0.525 RESID 14 (N): CB 37.700 37.700 36.973 0.727 RESID 14 (N): H 8.800 8.800 7.849 0.951 RESID 15 (L): N 115.800 115.800 115.229 0.571 RESID 15 (L): HA 4.990 4.990 4.621 0.369 RESID 15 (L): CA 55.600 55.600 52.668 2.932 RESID 15 (L): CB 41.600 41.600 41.519 0.081 RESID 15 (L): H 7.150 7.150 7.209 -0.059 RESID 16 (P): HA 4.070 4.070 4.569 -0.499 RESID 16 (P): C 171.500 171.500 177.143 -5.643 RESID 16 (P): CA 62.500 62.500 63.237 -0.737 RESID 16 (P): CB 32.000 32.000 31.900 0.100 RESID 17 (S): N 115.200 115.200 119.027 -3.827 RESID 17 (S): HA 4.300 4.300 4.010 0.290 RESID 17 (S): C 174.200 174.200 173.004 1.196 RESID 17 (S): CA 58.200 58.200 60.103 -1.903 RESID 17 (S): CB 63.900 63.900 62.093 1.806 RESID 17 (S): H 8.470 8.470 8.720 -0.250 RESID 18 (H): N 120.800 120.800 117.564 3.236 RESID 18 (H): HA 4.550 4.550 4.811 -0.261 RESID 18 (H): C 175.100 175.100 174.080 1.020 RESID 18 (H): CA 55.500 55.500 54.596 0.904 RESID 18 (H): CB 29.300 29.300 29.372 -0.073 RESID 18 (H): H 8.540 8.540 7.984 0.556 RESID 19 (V): N 115.700 115.700 123.257 -7.557 RESID 19 (V): HA 4.260 4.260 3.946 0.314 RESID 19 (V): C 174.000 174.000 175.670 -1.670 RESID 19 (V): CA 61.900 61.900 62.987 -1.087 RESID 19 (V): CB 32.600 32.600 32.936 -0.336 RESID 19 (V): H 6.650 6.650 8.025 -1.375 RESID 20 (S): N 118.800 118.800 124.306 -5.506 RESID 20 (S): HA 4.710 4.710 4.598 0.112 RESID 20 (S): C 175.900 175.900 175.761 0.139 RESID 20 (S): CA 55.800 55.800 58.501 -2.701 RESID 20 (S): CB 66.600 66.600 63.996 2.604 RESID 20 (S): H 8.930 8.930 8.494 0.436 RESID 21 (S): N 117.100 117.100 120.269 -3.169 RESID 21 (S): HA 3.880 3.880 4.168 -0.288 RESID 21 (S): C 176.200 176.200 176.566 -0.366 RESID 21 (S): CA 62.300 62.300 62.112 0.188 RESID 21 (S): CB 66.800 66.800 63.146 3.654 RESID 21 (S): H 9.080 9.080 8.976 0.104 RESID 22 (R): N 121.200 121.200 119.518 1.682 RESID 22 (R): HA 3.990 3.990 4.207 -0.217 RESID 22 (R): C 177.900 177.900 178.234 -0.334 RESID 22 (R): CA 58.700 58.700 58.774 -0.074 RESID 22 (R): CB 29.600 29.600 29.837 -0.236 RESID 22 (R): H 7.940 7.940 8.387 -0.447 RESID 23 (D): N 118.800 118.800 120.752 -1.952 RESID 23 (D): HA 4.390 4.390 4.466 -0.076 RESID 23 (D): C 179.200 179.200 178.420 0.780 RESID 23 (D): CA 57.300 57.300 57.483 -0.182 RESID 23 (D): CB 41.000 41.000 40.972 0.028 RESID 23 (D): H 7.480 7.480 7.975 -0.495 RESID 24 (V): N 119.500 119.500 116.693 2.807 RESID 24 (V): HA 3.370 3.370 3.808 -0.438 RESID 24 (V): C 177.500 177.500 177.433 0.067 RESID 24 (V): CA 66.900 66.900 65.607 1.293 RESID 24 (V): CB 31.400 31.400 31.466 -0.066 RESID 24 (V): H 7.450 7.450 7.701 -0.251 RESID 25 (E): N 121.400 121.400 120.091 1.309 RESID 25 (E): HA 3.570 3.570 4.096 -0.525 RESID 25 (E): C 178.400 178.400 178.472 -0.072 RESID 25 (E): CA 60.600 60.600 59.865 0.735 RESID 25 (E): CB 29.600 29.600 29.288 0.312 RESID 25 (E): H 8.580 8.580 8.230 0.350 RESID 26 (N): N 114.800 114.800 117.250 -2.450 RESID 26 (N): HA 4.320 4.320 4.569 -0.249 RESID 26 (N): C 177.400 177.400 178.031 -0.631 RESID 26 (N): CA 55.900 55.900 56.026 -0.126 RESID 26 (N): CB 37.900 37.900 38.655 -0.755 RESID 26 (N): H 8.180 8.180 7.708 0.472 RESID 27 (E): N 118.900 118.900 121.943 -3.043 RESID 27 (E): HA 4.140 4.140 4.076 0.064 RESID 27 (E): C 176.400 176.400 179.198 -2.798 RESID 27 (E): CA 57.400 57.400 59.285 -1.885 RESID 27 (E): CB 29.400 29.400 29.497 -0.097 RESID 27 (E): H 7.340 7.340 7.707 -0.367 RESID 28 (F): N 114.100 114.100 117.113 -3.013 RESID 28 (F): HA 4.550 4.550 4.653 -0.103 RESID 28 (F): C 176.300 176.300 177.867 -1.567 RESID 28 (F): CA 60.000 60.000 60.185 -0.185 RESID 28 (F): CB 40.800 40.800 38.696 2.104 RESID 28 (F): H 7.660 7.660 8.372 -0.712 RESID 29 (R): N 121.700 121.700 119.514 2.186 RESID 29 (R): HA 4.410 4.410 4.359 0.051 RESID 29 (R): C 177.100 177.100 177.304 -0.204 RESID 29 (R): CA 58.200 58.200 58.144 0.056 RESID 29 (R): CB 29.300 29.300 30.005 -0.705 RESID 29 (R): H 8.120 8.120 7.666 0.454 RESID 30 (K): N 117.200 117.200 119.069 -1.869 RESID 30 (K): HA 3.830 3.830 4.029 -0.199 RESID 30 (K): C 177.100 177.100 177.988 -0.888 RESID 30 (K): CA 57.800 57.800 58.732 -0.932 RESID 30 (K): CB 31.100 31.100 32.344 -1.244 RESID 30 (K): H 7.630 7.630 7.697 -0.067 RESID 31 (Y): N 117.100 117.100 116.362 0.738 RESID 31 (Y): HA 4.150 4.150 4.654 -0.504 RESID 31 (Y): C 174.400 174.400 175.805 -1.405 RESID 31 (Y): CA 59.900 59.900 59.532 0.368 RESID 31 (Y): CB 37.900 37.900 40.600 -2.700 RESID 31 (Y): H 7.410 7.410 8.035 -0.625 RESID 32 (G): N 104.100 104.100 104.251 -0.151 RESID 32 (G): C 177.000 177.000 172.643 4.357 RESID 32 (G): CA 44.500 44.500 45.193 -0.693 RESID 32 (G): H 7.240 7.240 7.585 -0.345 RESID 33 (N): N 115.300 115.300 119.956 -4.656 RESID 33 (N): HA 4.440 4.440 4.824 -0.384 RESID 33 (N): C 175.500 175.500 175.029 0.471 RESID 33 (N): CA 54.300 54.300 52.405 1.895 RESID 33 (N): CB 38.400 38.400 37.700 0.700 RESID 33 (N): H 8.460 8.460 8.434 0.026 RESID 34 (I): N 126.700 126.700 123.529 3.171 RESID 34 (I): HA 3.790 3.790 3.962 -0.172 RESID 34 (I): C 175.600 175.600 175.066 0.534 RESID 34 (I): CA 61.300 61.300 62.534 -1.234 RESID 34 (I): CB 40.000 40.000 37.984 2.016 RESID 34 (I): H 8.050 8.050 7.813 0.237 RESID 35 (L): N 127.400 127.400 127.286 0.114 RESID 35 (L): HA 4.160 4.160 4.535 -0.375 RESID 35 (L): C 177.200 177.200 177.112 0.088 RESID 35 (L): CA 55.500 55.500 55.166 0.334 RESID 35 (L): CB 42.700 42.700 43.267 -0.567 RESID 35 (L): H 8.780 8.780 8.376 0.404 RESID 36 (K): N 117.000 117.000 117.791 -0.791 RESID 36 (K): HA 4.240 4.240 4.644 -0.404 RESID 36 (K): C 173.600 173.600 174.253 -0.653 RESID 36 (K): CA 55.900 55.900 55.477 0.423 RESID 36 (K): CB 36.600 36.600 36.912 -0.312 RESID 36 (K): H 7.110 7.110 7.760 -0.650 RESID 37 (C): N 125.400 125.400 118.367 7.033 RESID 37 (C): HA 4.700 4.700 5.611 -0.911 RESID 37 (C): C 171.600 171.600 172.971 -1.371 RESID 37 (C): CA 57.900 57.900 57.100 0.800 RESID 37 (C): CB 27.100 27.100 30.621 -3.521 RESID 37 (C): H 8.610 8.610 8.865 -0.255 RESID 38 (D): N 128.200 128.200 125.096 3.104 RESID 38 (D): HA 4.950 4.950 5.300 -0.350 RESID 38 (D): C 174.300 174.300 175.644 -1.344 RESID 38 (D): CA 53.200 53.200 54.166 -0.966 RESID 38 (D): CB 44.300 44.300 45.385 -1.085 RESID 38 (D): H 8.290 8.290 8.790 -0.500 RESID 39 (V): N 123.500 123.500 122.168 1.332 RESID 39 (V): HA 4.300 4.300 4.757 -0.457 RESID 39 (V): C 175.000 175.000 176.605 -1.605 RESID 39 (V): CA 61.700 61.700 62.331 -0.631 RESID 39 (V): CB 33.100 33.100 32.552 0.548 RESID 39 (V): H 8.380 8.380 8.846 -0.466 RESID 40 (K): N 129.100 129.100 124.539 4.561 RESID 40 (K): HA 4.320 4.320 4.815 -0.495 RESID 40 (K): C 173.700 173.700 174.333 -0.633 RESID 40 (K): CA 53.900 53.900 54.785 -0.885 RESID 40 (K): CB 35.500 35.500 36.595 -1.095 RESID 40 (K): H 8.680 8.680 9.213 -0.533 RESID 41 (K): N 117.300 117.300 121.818 -4.518 RESID 41 (K): HA 4.980 4.980 5.581 -0.601 RESID 41 (K): C 177.800 177.800 175.940 1.860 RESID 41 (K): CA 54.600 54.600 54.547 0.052 RESID 41 (K): CB 35.000 35.000 35.455 -0.455 RESID 41 (K): H 7.900 7.900 8.428 -0.528 RESID 42 (T): N 113.200 113.200 113.730 -0.530 RESID 42 (T): HA 4.680 4.680 4.739 -0.059 RESID 42 (T): C 176.900 176.900 176.385 0.515 RESID 42 (T): CA 60.200 60.200 60.570 -0.370 RESID 42 (T): CB 71.600 71.600 69.965 1.635 RESID 42 (T): H 8.730 8.730 8.432 0.298 RESID 43 (V): N 120.000 120.000 118.015 1.985 RESID 43 (V): HA 3.920 3.920 4.040 -0.120 RESID 43 (V): C 177.000 177.000 176.691 0.309 RESID 43 (V): CA 64.700 64.700 64.576 0.124 RESID 43 (V): CB 31.800 31.800 31.669 0.130 RESID 43 (V): H 8.730 8.730 8.510 0.220 RESID 44 (S): N 113.400 113.400 115.401 -2.001 RESID 44 (S): HA 4.360 4.360 4.451 -0.091 RESID 44 (S): C 174.800 174.800 175.442 -0.642 RESID 44 (S): CA 58.400 58.400 58.494 -0.094 RESID 44 (S): CB 63.500 63.500 63.612 -0.112 RESID 44 (S): H 7.760 7.760 8.087 -0.327 RESID 45 (G): N 110.200 110.200 108.617 1.583 RESID 45 (G): C 173.500 173.500 173.982 -0.482 RESID 45 (G): CA 45.300 45.300 44.828 0.471 RESID 45 (G): H 7.820 7.820 7.802 0.018 RESID 46 (A): N 123.900 123.900 123.749 0.151 RESID 46 (A): HA 4.390 4.390 4.210 0.180 RESID 46 (A): C 176.100 176.100 175.938 0.162 RESID 46 (A): CA 51.900 51.900 52.310 -0.410 RESID 46 (A): CB 19.800 19.800 19.859 -0.059 RESID 46 (A): H 7.440 7.440 7.665 -0.225 RESID 47 (A): N 123.100 123.100 125.850 -2.750 RESID 47 (A): HA 5.200 5.200 5.239 -0.039 RESID 47 (A): C 176.100 176.100 175.654 0.446 RESID 47 (A): CA 50.900 50.900 50.393 0.507 RESID 47 (A): CB 21.900 21.900 21.087 0.813 RESID 47 (A): H 8.350 8.350 7.934 0.416 RESID 48 (F): N 118.700 118.700 119.690 -0.990 RESID 48 (F): HA 5.030 5.030 5.345 -0.315 RESID 48 (F): C 171.600 171.600 173.737 -2.137 RESID 48 (F): CA 55.700 55.700 56.554 -0.854 RESID 48 (F): CB 41.200 41.200 44.202 -3.002 RESID 48 (F): H 8.550 8.550 8.838 -0.288 RESID 49 (A): N 120.400 120.400 120.859 -0.459 RESID 49 (A): HA 5.330 5.330 5.444 -0.114 RESID 49 (A): C 175.500 175.500 174.866 0.634 RESID 49 (A): CA 49.300 49.300 50.811 -1.511 RESID 49 (A): CB 23.700 23.700 22.894 0.806 RESID 49 (A): H 9.240 9.240 9.000 0.240 RESID 50 (F): N 115.000 115.000 117.443 -2.443 RESID 50 (F): HA 5.600 5.600 5.539 0.061 RESID 50 (F): C 176.000 176.000 174.187 1.813 RESID 50 (F): CA 56.500 56.500 56.763 -0.263 RESID 50 (F): CB 42.200 42.200 43.698 -1.498 RESID 50 (F): H 7.920 7.920 8.596 -0.676 RESID 51 (I): N 123.000 123.000 121.692 1.308 RESID 51 (I): HA 4.450 4.450 4.854 -0.404 RESID 51 (I): C 173.700 173.700 174.328 -0.628 RESID 51 (I): CA 60.200 60.200 60.323 -0.123 RESID 51 (I): CB 40.700 40.700 41.448 -0.748 RESID 51 (I): H 8.490 8.490 9.207 -0.717 RESID 52 (E): N 126.600 126.600 126.638 -0.038 RESID 52 (E): HA 4.770 4.770 4.676 0.094 RESID 52 (E): C 175.300 175.300 175.455 -0.155 RESID 52 (E): CA 54.700 54.700 56.175 -1.476 RESID 52 (E): CB 31.500 31.500 31.613 -0.113 RESID 52 (E): H 8.610 8.610 8.868 -0.258 RESID 53 (F): N 126.100 126.100 125.158 0.942 RESID 53 (F): HA 4.800 4.800 4.795 0.005 RESID 53 (F): C 175.400 175.400 174.354 1.046 RESID 53 (F): CA 58.200 58.200 56.998 1.202 RESID 53 (F): CB 40.900 40.900 42.105 -1.204 RESID 53 (F): H 8.800 8.800 9.055 -0.255 RESID 54 (E): N 120.700 120.700 123.278 -2.578 RESID 54 (E): HA 3.930 3.930 4.356 -0.426 RESID 54 (E): C 175.300 175.300 175.535 -0.235 RESID 54 (E): CA 59.100 59.100 57.229 1.871 RESID 54 (E): CB 30.800 30.800 31.789 -0.989 RESID 54 (E): H 8.160 8.160 8.810 -0.650 RESID 55 (D): N 117.900 117.900 119.621 -1.721 RESID 55 (D): HA 4.920 4.920 4.889 0.031 RESID 55 (D): C 176.400 176.400 176.145 0.255 RESID 55 (D): CA 52.400 52.400 52.415 -0.015 RESID 55 (D): CB 44.400 44.400 39.982 4.418 RESID 55 (D): H 8.740 8.740 8.121 0.619 RESID 56 (A): N 128.900 128.900 124.495 4.405 RESID 56 (A): HA 3.830 3.830 4.234 -0.404 RESID 56 (A): C 179.800 179.800 179.003 0.797 RESID 56 (A): CA 55.200 55.200 55.444 -0.244 RESID 56 (A): CB 18.900 18.900 19.250 -0.350 RESID 56 (A): H 8.800 8.800 8.627 0.173 RESID 57 (R): N 119.200 119.200 115.909 3.291 RESID 57 (R): HA 3.890 3.890 4.138 -0.248 RESID 57 (R): C 178.000 178.000 177.421 0.579 RESID 57 (R): CA 58.900 58.900 58.584 0.316 RESID 57 (R): CB 29.300 29.300 29.541 -0.241 RESID 57 (R): H 8.950 8.950 8.374 0.576 RESID 58 (D): N 120.900 120.900 119.720 1.180 RESID 58 (D): HA 4.090 4.090 4.614 -0.524 RESID 58 (D): C 176.700 176.700 177.774 -1.074 RESID 58 (D): CA 56.500 56.500 56.210 0.290 RESID 58 (D): CB 39.900 39.900 41.812 -1.913 RESID 58 (D): H 7.020 7.020 7.852 -0.832 RESID 59 (A): N 119.700 119.700 123.319 -3.619 RESID 59 (A): HA 3.080 3.080 4.326 -1.246 RESID 59 (A): C 178.100 178.100 179.485 -1.385 RESID 59 (A): CA 54.300 54.300 55.029 -0.729 RESID 59 (A): CB 18.400 18.400 18.799 -0.400 RESID 59 (A): H 6.440 6.440 8.553 -2.113 RESID 60 (A): N 117.600 117.600 120.655 -3.055 RESID 60 (A): HA 3.830 3.830 4.034 -0.204 RESID 60 (A): C 180.900 180.900 179.205 1.695 RESID 60 (A): CA 54.900 54.900 55.187 -0.287 RESID 60 (A): CB 17.700 17.700 18.247 -0.547 RESID 60 (A): H 7.330 7.330 8.298 -0.968 RESID 61 (D): N 120.100 120.100 117.941 2.159 RESID 61 (D): HA 4.210 4.210 4.477 -0.267 RESID 61 (D): C 176.700 176.700 177.928 -1.228 RESID 61 (D): CA 57.100 57.100 57.020 0.080 RESID 61 (D): CB 40.100 40.100 40.360 -0.260 RESID 61 (D): H 7.590 7.590 8.248 -0.658 RESID 62 (A): N 122.200 122.200 121.906 0.294 RESID 62 (A): HA 2.420 2.420 4.211 -1.791 RESID 62 (A): C 179.300 179.300 178.876 0.424 RESID 62 (A): CA 54.600 54.600 53.957 0.643 RESID 62 (A): CB 19.100 19.100 18.468 0.632 RESID 62 (A): H 7.440 7.440 7.507 -0.067 RESID 63 (I): N 116.700 116.700 118.961 -2.261 RESID 63 (I): HA 3.240 3.240 4.186 -0.946 RESID 63 (I): C 177.800 177.800 177.960 -0.160 RESID 63 (I): CA 65.600 65.600 62.669 2.932 RESID 63 (I): CB 38.900 38.900 38.429 0.471 RESID 63 (I): H 7.540 7.540 7.735 -0.195 RESID 64 (K): N 117.400 117.400 119.891 -2.491 RESID 64 (K): HA 3.900 3.900 4.189 -0.289 RESID 64 (K): C 178.900 178.900 177.797 1.103 RESID 64 (K): CA 58.800 58.800 58.554 0.246 RESID 64 (K): CB 32.600 32.600 31.515 1.085 RESID 64 (K): H 7.490 7.490 8.526 -1.036 RESID 65 (E): N 113.800 113.800 117.208 -3.408 RESID 65 (E): HA 4.160 4.160 4.306 -0.146 RESID 65 (E): C 178.300 178.300 177.601 0.699 RESID 65 (E): CA 58.300 58.300 58.142 0.158 RESID 65 (E): CB 30.700 30.700 29.238 1.462 RESID 65 (E): H 7.960 7.960 8.306 -0.346 RESID 66 (K): N 114.700 114.700 118.538 -3.838 RESID 66 (K): HA 4.470 4.470 4.478 -0.008 RESID 66 (K): C 177.500 177.500 177.026 0.474 RESID 66 (K): CA 54.400 54.400 55.601 -1.201 RESID 66 (K): CB 33.000 33.000 32.815 0.185 RESID 66 (K): H 8.050 8.050 7.952 0.098 RESID 67 (D): N 118.800 118.800 120.521 -1.721 RESID 67 (D): HA 4.220 4.220 4.485 -0.265 RESID 67 (D): C 177.700 177.700 177.565 0.135 RESID 67 (D): CA 58.400 58.400 54.434 3.966 RESID 67 (D): CB 41.400 41.400 41.274 0.126 RESID 67 (D): H 7.620 7.620 7.622 -0.002 RESID 68 (G): N 115.600 115.600 107.744 7.856 RESID 68 (G): C 173.800 173.800 174.810 -1.010 RESID 68 (G): CA 45.900 45.900 44.320 1.580 RESID 68 (G): H 8.470 8.470 8.574 -0.104 RESID 69 (C): N 119.200 119.200 119.504 -0.304 RESID 69 (C): HA 4.160 4.160 4.597 -0.437 RESID 69 (C): C 172.600 172.600 173.761 -1.161 RESID 69 (C): CA 58.000 58.000 57.856 0.144 RESID 69 (C): CB 28.700 28.700 29.434 -0.734 RESID 69 (C): H 7.890 7.890 8.404 -0.514 RESID 70 (D): N 122.200 122.200 124.160 -1.960 RESID 70 (D): HA 4.830 4.830 4.332 0.498 RESID 70 (D): C 176.400 176.400 174.114 2.286 RESID 70 (D): CA 54.700 54.700 53.033 1.667 RESID 70 (D): CB 42.700 42.700 44.375 -1.675 RESID 70 (D): H 8.360 8.360 8.293 0.067 RESID 71 (F): N 127.600 127.600 117.896 9.704 RESID 71 (F): HA 4.600 4.600 5.064 -0.464 RESID 71 (F): C 173.600 173.600 174.500 -0.900 RESID 71 (F): CA 56.800 56.800 56.562 0.238 RESID 71 (F): CB 40.700 40.700 41.255 -0.555 RESID 71 (F): H 9.390 9.390 7.467 1.923 RESID 72 (E): N 123.900 123.900 119.924 3.976 RESID 72 (E): HA 3.540 3.540 4.082 -0.542 RESID 72 (E): C 175.500 175.500 177.629 -2.129 RESID 72 (E): CA 56.700 56.700 56.797 -0.097 RESID 72 (E): CB 27.300 27.300 28.326 -1.026 RESID 72 (E): H 8.940 8.940 9.235 -0.295 RESID 73 (G): N 105.200 105.200 112.205 -7.005 RESID 73 (G): C 174.100 174.100 174.267 -0.167 RESID 73 (G): CA 45.600 45.600 45.538 0.062 RESID 73 (G): H 8.350 8.350 8.730 -0.380 RESID 74 (N): N 121.000 121.000 122.709 -1.709 RESID 74 (N): HA 4.760 4.760 4.637 0.123 RESID 74 (N): C 174.000 174.000 174.236 -0.236 RESID 74 (N): CA 50.900 50.900 53.574 -2.674 RESID 74 (N): CB 39.700 39.700 39.000 0.700 RESID 74 (N): H 7.740 7.740 8.166 -0.426 RESID 75 (K): N 121.400 121.400 121.549 -0.149 RESID 75 (K): HA 4.470 4.470 4.482 -0.012 RESID 75 (K): C 176.900 176.900 175.135 1.765 RESID 75 (K): CA 55.300 55.300 56.109 -0.809 RESID 75 (K): CB 31.900 31.900 32.562 -0.662 RESID 75 (K): H 8.380 8.380 8.535 -0.155 RESID 76 (L): N 127.400 127.400 122.253 5.147 RESID 76 (L): HA 4.430 4.430 4.463 -0.033 RESID 76 (L): C 177.600 177.600 174.812 2.788 RESID 76 (L): CA 55.300 55.300 55.034 0.266 RESID 76 (L): CB 43.100 43.100 43.673 -0.573 RESID 76 (L): H 8.950 8.950 8.835 0.115 RESID 77 (R): N 121.800 121.800 123.333 -1.533 RESID 77 (R): HA 4.900 4.900 4.464 0.436 RESID 77 (R): C 174.700 174.700 174.640 0.060 RESID 77 (R): CA 54.000 54.000 55.272 -1.272 RESID 77 (R): CB 32.300 32.300 29.917 2.383 RESID 77 (R): H 7.530 7.530 7.862 -0.332 RESID 78 (V): N 127.000 127.000 126.469 0.531 RESID 78 (V): HA 5.280 5.280 4.142 1.138 RESID 78 (V): C 174.200 174.200 175.266 -1.066 RESID 78 (V): CA 61.200 61.200 63.214 -2.014 RESID 78 (V): CB 33.400 33.400 32.388 1.012 RESID 78 (V): H 9.660 9.660 7.817 1.843 RESID 79 (E): N 121.900 121.900 127.250 -5.350 RESID 79 (E): HA 4.710 4.710 4.597 0.113 RESID 79 (E): C 174.600 174.600 174.361 0.239 RESID 79 (E): CA 53.900 53.900 55.289 -1.389 RESID 79 (E): CB 34.400 34.400 34.268 0.132 RESID 79 (E): H 8.980 8.980 8.733 0.247 RESID 80 (V): N 121.300 121.300 124.780 -3.480 RESID 80 (V): HA 4.370 4.370 4.434 -0.064 RESID 80 (V): CA 61.000 61.000 59.449 1.552 RESID 80 (V): CB 32.100 32.100 32.381 -0.281 RESID 80 (V): H 8.410 8.410 8.570 -0.160 RESID 81 (P): HA 4.260 4.260 4.476 -0.216 RESID 81 (P): C 176.100 176.100 176.775 -0.675 RESID 81 (P): CA 63.100 63.100 64.023 -0.923 RESID 81 (P): CB 32.100 32.100 32.231 -0.131 RESID 82 (F): N 122.200 122.200 116.512 5.688 RESID 82 (F): HA 4.290 4.290 4.754 -0.464 RESID 82 (F): C 175.300 175.300 175.380 -0.080 RESID 82 (F): CA 58.100 58.100 54.177 3.923 RESID 82 (F): CB 39.400 39.400 37.384 2.016 RESID 82 (F): H 8.150 8.150 8.099 0.051 RESID 83 (N): N 120.800 120.800 119.735 1.065 RESID 83 (N): HA 4.440 4.440 4.295 0.145 RESID 83 (N): C 174.100 174.100 174.249 -0.149 RESID 83 (N): CA 52.700 52.700 52.887 -0.187 RESID 83 (N): CB 38.700 38.700 36.868 1.831 RESID 83 (N): H 8.110 8.110 8.041 0.069 RESID 84 (A): N 123.700 123.700 122.113 1.587 RESID 84 (A): HA 4.080 4.080 4.833 -0.753 RESID 84 (A): C 177.100 177.100 176.114 0.986 RESID 84 (A): CA 52.400 52.400 52.165 0.235 RESID 84 (A): CB 19.100 19.100 20.396 -1.296 RESID 84 (A): H 8.020 8.020 7.560 0.460 RESID 85 (R): N 120.200 120.200 120.521 -0.321 RESID 85 (R): HA 4.150 4.150 4.446 -0.296 RESID 85 (R): C 175.200 175.200 174.869 0.331 RESID 85 (R): CA 56.000 56.000 56.012 -0.012 RESID 85 (R): CB 30.800 30.800 31.688 -0.888 RESID 85 (R): H 8.040 8.040 8.564 -0.524 N HA C CA CB H RESID 1 (M): 2.792 -0.081 0.641 0.940 -2.571 -0.136 RESID 2 (V): 0.629 -0.191 0.396 -0.675 -0.412 -0.117 RESID 3 (I): 0.430 -0.162 0.501 -0.531 -0.916 -0.320 RESID 4 (R): 6.152 -0.276 0.885 0.380 -1.925 0.542 RESID 5 (E): 3.671 0.089 0.920 -0.758 1.325 -0.403 RESID 6 (S): 3.955 0.163 -0.021 -0.485 0.447 0.879 RESID 7 (V): -7.490 0.214 0.419 -0.023 2.610 -1.027 RESID 8 (S): -1.488 0.155 -0.620 -0.345 0.323 0.480 RESID 9 (R): 2.988 0.837 0.357 -0.242 0.547 -0.003 RESID 10 (I): -8.360 0.759 -1.639 -2.663 2.256 0.495 RESID 11 (Y): -4.686 -0.234 -0.084 0.397 -1.342 0.189 RESID 12 (V): 1.377 -0.044 0.850 1.176 -2.593 0.154 RESID 13 (G): -0.087 ----- 0.556 -0.224 ----- 0.760 RESID 14 (N): -2.220 0.159 0.766 -0.525 0.727 0.951 RESID 15 (L): 0.571 0.369 ----- 2.932 0.081 -0.059 RESID 16 (P): ----- -0.499 -5.643 -0.737 0.100 ----- RESID 17 (S): -3.827 0.290 1.196 -1.903 1.806 -0.250 RESID 18 (H): 3.236 -0.261 1.020 0.904 -0.073 0.556 RESID 19 (V): -7.557 0.314 -1.670 -1.087 -0.336 -1.375 RESID 20 (S): -5.506 0.112 0.139 -2.701 2.604 0.436 RESID 21 (S): -3.169 -0.288 -0.366 0.188 3.654 0.104 RESID 22 (R): 1.682 -0.217 -0.334 -0.074 -0.236 -0.447 RESID 23 (D): -1.952 -0.076 0.780 -0.182 0.028 -0.495 RESID 24 (V): 2.807 -0.438 0.067 1.293 -0.066 -0.251 RESID 25 (E): 1.309 -0.525 -0.072 0.735 0.312 0.350 RESID 26 (N): -2.450 -0.249 -0.631 -0.126 -0.755 0.472 RESID 27 (E): -3.043 0.064 -2.798 -1.885 -0.097 -0.367 RESID 28 (F): -3.013 -0.103 -1.567 -0.185 2.104 -0.712 RESID 29 (R): 2.186 0.051 -0.204 0.056 -0.705 0.454 RESID 30 (K): -1.869 -0.199 -0.888 -0.932 -1.244 -0.067 RESID 31 (Y): 0.738 -0.504 -1.405 0.368 -2.700 -0.625 RESID 32 (G): -0.151 ----- 4.357 -0.693 ----- -0.345 RESID 33 (N): -4.656 -0.384 0.471 1.895 0.700 0.026 RESID 34 (I): 3.171 -0.172 0.534 -1.234 2.016 0.237 RESID 35 (L): 0.114 -0.375 0.088 0.334 -0.567 0.404 RESID 36 (K): -0.791 -0.404 -0.653 0.423 -0.312 -0.650 RESID 37 (C): 7.033 -0.911 -1.371 0.800 -3.521 -0.255 RESID 38 (D): 3.104 -0.350 -1.344 -0.966 -1.085 -0.500 RESID 39 (V): 1.332 -0.457 -1.605 -0.631 0.548 -0.466 RESID 40 (K): 4.561 -0.495 -0.633 -0.885 -1.095 -0.533 RESID 41 (K): -4.518 -0.601 1.860 0.052 -0.455 -0.528 RESID 42 (T): -0.530 -0.059 0.515 -0.370 1.635 0.298 RESID 43 (V): 1.985 -0.120 0.309 0.124 0.130 0.220 RESID 44 (S): -2.001 -0.091 -0.642 -0.094 -0.112 -0.327 RESID 45 (G): 1.583 ----- -0.482 0.471 ----- 0.018 RESID 46 (A): 0.151 0.180 0.162 -0.410 -0.059 -0.225 RESID 47 (A): -2.750 -0.039 0.446 0.507 0.813 0.416 RESID 48 (F): -0.990 -0.315 -2.137 -0.854 -3.002 -0.288 RESID 49 (A): -0.459 -0.114 0.634 -1.511 0.806 0.240 RESID 50 (F): -2.443 0.061 1.813 -0.263 -1.498 -0.676 RESID 51 (I): 1.308 -0.404 -0.628 -0.123 -0.748 -0.717 RESID 52 (E): -0.038 0.094 -0.155 -1.476 -0.113 -0.258 RESID 53 (F): 0.942 0.005 1.046 1.202 -1.204 -0.255 RESID 54 (E): -2.578 -0.426 -0.235 1.871 -0.989 -0.650 RESID 55 (D): -1.721 0.031 0.255 -0.015 4.418 0.619 RESID 56 (A): 4.405 -0.404 0.797 -0.244 -0.350 0.173 RESID 57 (R): 3.291 -0.248 0.579 0.316 -0.241 0.576 RESID 58 (D): 1.180 -0.524 -1.074 0.290 -1.913 -0.832 RESID 59 (A): -3.619 -1.246 -1.385 -0.729 -0.400 -2.113 RESID 60 (A): -3.055 -0.204 1.695 -0.287 -0.547 -0.968 RESID 61 (D): 2.159 -0.267 -1.228 0.080 -0.260 -0.658 RESID 62 (A): 0.294 -1.791 0.424 0.643 0.632 -0.067 RESID 63 (I): -2.261 -0.946 -0.160 2.932 0.471 -0.195 RESID 64 (K): -2.491 -0.289 1.103 0.246 1.085 -1.036 RESID 65 (E): -3.408 -0.146 0.699 0.158 1.462 -0.346 RESID 66 (K): -3.838 -0.008 0.474 -1.201 0.185 0.098 RESID 67 (D): -1.721 -0.265 0.135 3.966 0.126 -0.002 RESID 68 (G): 7.856 ----- -1.010 1.580 ----- -0.104 RESID 69 (C): -0.304 -0.437 -1.161 0.144 -0.734 -0.514 RESID 70 (D): -1.960 0.498 2.286 1.667 -1.675 0.067 RESID 71 (F): 9.704 -0.464 -0.900 0.238 -0.555 1.923 RESID 72 (E): 3.976 -0.542 -2.129 -0.097 -1.026 -0.295 RESID 73 (G): -7.005 ----- -0.167 0.062 ----- -0.380 RESID 74 (N): -1.709 0.123 -0.236 -2.674 0.700 -0.426 RESID 75 (K): -0.149 -0.012 1.765 -0.809 -0.662 -0.155 RESID 76 (L): 5.147 -0.033 2.788 0.266 -0.573 0.115 RESID 77 (R): -1.533 0.436 0.060 -1.272 2.383 -0.332 RESID 78 (V): 0.531 1.138 -1.066 -2.014 1.012 1.843 RESID 79 (E): -5.350 0.113 0.239 -1.389 0.132 0.247 RESID 80 (V): -3.480 -0.064 ----- 1.552 -0.281 -0.160 RESID 81 (P): ----- -0.216 -0.675 -0.923 -0.131 ----- RESID 82 (F): 5.688 -0.464 -0.080 3.923 2.016 0.051 RESID 83 (N): 1.065 0.145 -0.149 -0.187 1.831 0.069 RESID 84 (A): 1.587 -0.753 0.986 0.235 -1.296 0.460 RESID 85 (R): -0.321 -0.296 0.331 -0.012 -0.888 -0.524 DATA CS_STAT_INFO N RMS: 3.503 ppm Count: 83 Average Difference: 0.191 +/- 3.520 ppm DATA CS_STAT_INFO HA RMS: 0.455 ppm Count: 91 Average Difference: 0.139 +/- 0.435 ppm DATA CS_STAT_INFO C RMS: 1.280 ppm Count: 84 Average Difference: 0.042 +/- 1.287 ppm DATA CS_STAT_INFO CA RMS: 1.215 ppm Count: 86 Average Difference: 0.026 +/- 1.222 ppm DATA CS_STAT_INFO CB RMS: 1.419 ppm Count: 81 Average Difference: 0.017 +/- 1.428 ppm DATA CS_STAT_INFO HN RMS: 0.601 ppm Count: 83 Average Difference: 0.090 +/- 0.598 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 0 (H): HA 4.590 4.590 4.416 0.174 RESID 0 (H): C 174.000 174.000 175.620 -1.620 RESID 0 (H): CA 55.300 55.300 57.090 -1.790 RESID 0 (H): CB 29.300 29.300 30.038 -0.738 RESID 1 (M): N 122.400 122.400 120.118 2.282 RESID 1 (M): HA 4.340 4.340 4.055 0.285 RESID 1 (M): C 175.600 175.600 175.436 0.164 RESID 1 (M): CA 55.600 55.600 55.774 -0.174 RESID 1 (M): CB 32.800 32.800 30.352 2.448 RESID 1 (M): H 8.310 8.310 8.592 -0.282 RESID 2 (V): N 123.200 123.200 117.507 5.693 RESID 2 (V): HA 3.960 3.960 4.132 -0.172 RESID 2 (V): C 175.600 175.600 176.542 -0.942 RESID 2 (V): CA 62.300 62.300 62.309 -0.009 RESID 2 (V): CB 32.300 32.300 30.134 2.166 RESID 2 (V): H 8.180 8.180 8.178 0.002 RESID 3 (I): N 126.200 126.200 123.473 2.727 RESID 3 (I): HA 4.050 4.050 3.835 0.215 RESID 3 (I): C 175.800 175.800 177.512 -1.712 RESID 3 (I): CA 60.700 60.700 64.177 -3.477 RESID 3 (I): CB 38.300 38.300 37.702 0.598 RESID 3 (I): H 8.230 8.230 7.737 0.493 RESID 4 (R): N 126.100 126.100 121.724 4.376 RESID 4 (R): HA 4.180 4.180 4.136 0.044 RESID 4 (R): C 175.900 175.900 176.549 -0.649 RESID 4 (R): CA 56.000 56.000 58.012 -2.012 RESID 4 (R): CB 30.700 30.700 29.054 1.646 RESID 4 (R): H 8.360 8.360 8.253 0.107 RESID 5 (E): N 122.200 122.200 119.716 2.484 RESID 5 (E): HA 4.140 4.140 4.459 -0.319 RESID 5 (E): C 176.100 176.100 175.732 0.368 RESID 5 (E): CA 56.600 56.600 55.448 1.152 RESID 5 (E): CB 30.300 30.300 29.741 0.559 RESID 5 (E): H 8.400 8.400 7.807 0.593 RESID 6 (S): N 116.200 116.200 116.292 -0.092 RESID 6 (S): HA 4.350 4.350 4.348 0.002 RESID 6 (S): C 174.300 174.300 174.078 0.222 RESID 6 (S): CA 58.200 58.200 59.766 -1.566 RESID 6 (S): CB 63.800 63.800 63.840 -0.040 RESID 6 (S): H 8.270 8.270 7.715 0.555 RESID 7 (V): N 119.800 119.800 121.538 -1.738 RESID 7 (V): HA 4.300 4.300 4.250 0.050 RESID 7 (V): C 175.500 175.500 174.707 0.793 RESID 7 (V): CA 61.700 61.700 62.175 -0.475 RESID 7 (V): CB 32.800 32.800 33.897 -1.097 RESID 7 (V): H 7.840 7.840 8.325 -0.485 RESID 8 (S): N 117.800 117.800 124.598 -6.798 RESID 8 (S): HA 4.240 4.240 4.852 -0.612 RESID 8 (S): C 172.500 172.500 173.403 -0.903 RESID 8 (S): CA 58.500 58.500 57.925 0.575 RESID 8 (S): CB 63.600 63.600 63.135 0.466 RESID 8 (S): H 8.530 8.530 8.764 -0.234 RESID 9 (R): N 123.000 123.000 123.714 -0.714 RESID 9 (R): HA 5.500 5.500 5.084 0.416 RESID 9 (R): C 175.000 175.000 175.121 -0.121 RESID 9 (R): CA 54.300 54.300 54.152 0.148 RESID 9 (R): CB 33.400 33.400 32.607 0.793 RESID 9 (R): H 7.350 7.350 8.017 -0.667 RESID 10 (I): N 114.000 114.000 120.777 -6.777 RESID 10 (I): HA 4.820 4.820 4.188 0.632 RESID 10 (I): C 173.000 173.000 175.041 -2.041 RESID 10 (I): CA 59.400 59.400 61.472 -2.072 RESID 10 (I): CB 40.900 40.900 38.782 2.118 RESID 10 (I): H 8.830 8.830 8.547 0.283 RESID 11 (Y): N 123.400 123.400 127.735 -4.335 RESID 11 (Y): HA 4.930 4.930 4.998 -0.068 RESID 11 (Y): C 173.000 173.000 173.462 -0.462 RESID 11 (Y): CA 56.000 56.000 55.514 0.486 RESID 11 (Y): CB 40.900 40.900 41.676 -0.776 RESID 11 (Y): H 8.690 8.690 8.207 0.483 RESID 12 (V): N 126.300 126.300 120.822 5.478 RESID 12 (V): HA 4.560 4.560 4.443 0.117 RESID 12 (V): C 174.100 174.100 173.598 0.502 RESID 12 (V): CA 60.200 60.200 58.758 1.442 RESID 12 (V): CB 33.400 33.400 35.410 -2.010 RESID 12 (V): H 8.370 8.370 8.106 0.264 RESID 13 (G): N 113.000 113.000 109.436 3.564 RESID 13 (G): C 173.100 173.100 172.846 0.254 RESID 13 (G): CA 43.300 43.300 44.592 -1.292 RESID 13 (G): H 9.350 9.350 8.378 0.972 RESID 14 (N): N 113.900 113.900 118.570 -4.670 RESID 14 (N): HA 4.280 4.280 4.283 -0.003 RESID 14 (N): C 175.800 175.800 174.908 0.892 RESID 14 (N): CA 53.600 53.600 54.264 -0.664 RESID 14 (N): CB 37.700 37.700 38.025 -0.325 RESID 14 (N): H 8.800 8.800 8.780 0.020 RESID 15 (L): N 115.800 115.800 118.948 -3.148 RESID 15 (L): HA 4.990 4.990 4.517 0.473 RESID 15 (L): CA 55.600 55.600 53.629 1.972 RESID 15 (L): CB 41.600 41.600 41.719 -0.119 RESID 15 (L): H 7.150 7.150 7.932 -0.782 RESID 16 (P): HA 4.070 4.070 4.580 -0.510 RESID 16 (P): C 171.500 171.500 178.394 -6.894 RESID 16 (P): CA 62.500 62.500 62.974 -0.474 RESID 16 (P): CB 32.000 32.000 32.486 -0.486 RESID 17 (S): N 115.200 115.200 116.837 -1.637 RESID 17 (S): HA 4.300 4.300 4.048 0.252 RESID 17 (S): C 174.200 174.200 174.308 -0.108 RESID 17 (S): CA 58.200 58.200 59.178 -0.978 RESID 17 (S): CB 63.900 63.900 63.222 0.678 RESID 17 (S): H 8.470 8.470 8.685 -0.215 RESID 18 (H): N 120.800 120.800 118.757 2.043 RESID 18 (H): HA 4.550 4.550 4.234 0.316 RESID 18 (H): C 175.100 175.100 173.023 2.077 RESID 18 (H): CA 55.500 55.500 57.742 -2.242 RESID 18 (H): CB 29.300 29.300 29.845 -0.545 RESID 18 (H): H 8.540 8.540 7.867 0.673 RESID 19 (V): N 115.700 115.700 117.309 -1.609 RESID 19 (V): HA 4.260 4.260 4.419 -0.159 RESID 19 (V): C 174.000 174.000 174.577 -0.577 RESID 19 (V): CA 61.900 61.900 60.843 1.057 RESID 19 (V): CB 32.600 32.600 34.341 -1.741 RESID 19 (V): H 6.650 6.650 7.328 -0.678 RESID 20 (S): N 118.800 118.800 120.506 -1.706 RESID 20 (S): HA 4.710 4.710 4.635 0.075 RESID 20 (S): C 175.900 175.900 175.815 0.085 RESID 20 (S): CA 55.800 55.800 57.364 -1.564 RESID 20 (S): CB 66.600 66.600 64.844 1.756 RESID 20 (S): H 8.930 8.930 8.263 0.667 RESID 21 (S): N 117.100 117.100 118.167 -1.067 RESID 21 (S): HA 3.880 3.880 4.086 -0.206 RESID 21 (S): C 176.200 176.200 176.681 -0.481 RESID 21 (S): CA 62.300 62.300 61.399 0.901 RESID 21 (S): CB 66.800 66.800 62.696 4.104 RESID 21 (S): H 9.080 9.080 8.879 0.201 RESID 22 (R): N 121.200 121.200 121.522 -0.322 RESID 22 (R): HA 3.990 3.990 4.101 -0.111 RESID 22 (R): C 177.900 177.900 178.467 -0.567 RESID 22 (R): CA 58.700 58.700 58.939 -0.239 RESID 22 (R): CB 29.600 29.600 29.835 -0.235 RESID 22 (R): H 7.940 7.940 8.402 -0.462 RESID 23 (D): N 118.800 118.800 118.958 -0.158 RESID 23 (D): HA 4.390 4.390 4.572 -0.182 RESID 23 (D): C 179.200 179.200 178.572 0.628 RESID 23 (D): CA 57.300 57.300 57.487 -0.187 RESID 23 (D): CB 41.000 41.000 40.897 0.103 RESID 23 (D): H 7.480 7.480 7.534 -0.054 RESID 24 (V): N 119.500 119.500 120.387 -0.887 RESID 24 (V): HA 3.370 3.370 3.743 -0.373 RESID 24 (V): C 177.500 177.500 177.517 -0.017 RESID 24 (V): CA 66.900 66.900 67.263 -0.363 RESID 24 (V): CB 31.400 31.400 31.764 -0.364 RESID 24 (V): H 7.450 7.450 8.311 -0.861 RESID 25 (E): N 121.400 121.400 120.022 1.378 RESID 25 (E): HA 3.570 3.570 3.948 -0.378 RESID 25 (E): C 178.400 178.400 178.365 0.035 RESID 25 (E): CA 60.600 60.600 60.074 0.526 RESID 25 (E): CB 29.600 29.600 29.522 0.078 RESID 25 (E): H 8.580 8.580 7.838 0.742 RESID 26 (N): N 114.800 114.800 117.350 -2.550 RESID 26 (N): HA 4.320 4.320 4.495 -0.175 RESID 26 (N): C 177.400 177.400 177.502 -0.102 RESID 26 (N): CA 55.900 55.900 55.974 -0.074 RESID 26 (N): CB 37.900 37.900 38.662 -0.762 RESID 26 (N): H 8.180 8.180 7.613 0.567 RESID 27 (E): N 118.900 118.900 119.573 -0.673 RESID 27 (E): HA 4.140 4.140 4.205 -0.065 RESID 27 (E): C 176.400 176.400 178.935 -2.535 RESID 27 (E): CA 57.400 57.400 58.859 -1.459 RESID 27 (E): CB 29.400 29.400 30.117 -0.717 RESID 27 (E): H 7.340 7.340 8.326 -0.986 RESID 28 (F): N 114.100 114.100 118.737 -4.637 RESID 28 (F): HA 4.550 4.550 4.539 0.011 RESID 28 (F): C 176.300 176.300 178.437 -2.137 RESID 28 (F): CA 60.000 60.000 61.011 -1.011 RESID 28 (F): CB 40.800 40.800 39.050 1.750 RESID 28 (F): H 7.660 7.660 8.332 -0.671 RESID 29 (R): N 121.700 121.700 119.417 2.283 RESID 29 (R): HA 4.410 4.410 4.366 0.044 RESID 29 (R): C 177.100 177.100 177.167 -0.067 RESID 29 (R): CA 58.200 58.200 58.566 -0.366 RESID 29 (R): CB 29.300 29.300 30.295 -0.995 RESID 29 (R): H 8.120 8.120 8.147 -0.027 RESID 30 (K): N 117.200 117.200 117.378 -0.178 RESID 30 (K): HA 3.830 3.830 4.152 -0.322 RESID 30 (K): C 177.100 177.100 177.833 -0.733 RESID 30 (K): CA 57.800 57.800 57.713 0.087 RESID 30 (K): CB 31.100 31.100 32.032 -0.932 RESID 30 (K): H 7.630 7.630 7.682 -0.052 RESID 31 (Y): N 117.100 117.100 117.238 -0.138 RESID 31 (Y): HA 4.150 4.150 4.557 -0.407 RESID 31 (Y): C 174.400 174.400 175.258 -0.858 RESID 31 (Y): CA 59.900 59.900 59.528 0.372 RESID 31 (Y): CB 37.900 37.900 40.582 -2.682 RESID 31 (Y): H 7.410 7.410 7.955 -0.545 RESID 32 (G): N 104.100 104.100 103.508 0.592 RESID 32 (G): C 177.000 177.000 171.767 5.233 RESID 32 (G): CA 44.500 44.500 44.061 0.439 RESID 32 (G): H 7.240 7.240 7.270 -0.030 RESID 33 (N): N 115.300 115.300 119.534 -4.234 RESID 33 (N): HA 4.440 4.440 4.684 -0.244 RESID 33 (N): C 175.500 175.500 175.272 0.228 RESID 33 (N): CA 54.300 54.300 52.984 1.316 RESID 33 (N): CB 38.400 38.400 37.997 0.403 RESID 33 (N): H 8.460 8.460 8.445 0.015 RESID 34 (I): N 126.700 126.700 126.516 0.184 RESID 34 (I): HA 3.790 3.790 4.472 -0.682 RESID 34 (I): C 175.600 175.600 176.185 -0.585 RESID 34 (I): CA 61.300 61.300 61.793 -0.493 RESID 34 (I): CB 40.000 40.000 37.633 2.367 RESID 34 (I): H 8.050 8.050 8.413 -0.363 RESID 35 (L): N 127.400 127.400 128.999 -1.599 RESID 35 (L): HA 4.160 4.160 4.392 -0.232 RESID 35 (L): C 177.200 177.200 176.640 0.560 RESID 35 (L): CA 55.500 55.500 55.854 -0.354 RESID 35 (L): CB 42.700 42.700 42.836 -0.136 RESID 35 (L): H 8.780 8.780 9.195 -0.415 RESID 36 (K): N 117.000 117.000 116.958 0.042 RESID 36 (K): HA 4.240 4.240 4.617 -0.377 RESID 36 (K): C 173.600 173.600 174.201 -0.601 RESID 36 (K): CA 55.900 55.900 55.544 0.356 RESID 36 (K): CB 36.600 36.600 36.389 0.211 RESID 36 (K): H 7.110 7.110 7.537 -0.427 RESID 37 (C): N 125.400 125.400 118.027 7.373 RESID 37 (C): HA 4.700 4.700 5.570 -0.870 RESID 37 (C): C 171.600 171.600 173.099 -1.499 RESID 37 (C): CA 57.900 57.900 55.783 2.117 RESID 37 (C): CB 27.100 27.100 31.771 -4.671 RESID 37 (C): H 8.610 8.610 8.477 0.133 RESID 38 (D): N 128.200 128.200 119.582 8.618 RESID 38 (D): HA 4.950 4.950 4.910 0.040 RESID 38 (D): C 174.300 174.300 173.683 0.617 RESID 38 (D): CA 53.200 53.200 54.363 -1.163 RESID 38 (D): CB 44.300 44.300 44.943 -0.643 RESID 38 (D): H 8.290 8.290 8.782 -0.492 RESID 39 (V): N 123.500 123.500 119.707 3.793 RESID 39 (V): HA 4.300 4.300 5.147 -0.847 RESID 39 (V): C 175.000 175.000 174.186 0.814 RESID 39 (V): CA 61.700 61.700 60.910 0.791 RESID 39 (V): CB 33.100 33.100 35.178 -2.078 RESID 39 (V): H 8.380 8.380 8.402 -0.022 RESID 40 (K): N 129.100 129.100 127.294 1.806 RESID 40 (K): HA 4.320 4.320 4.920 -0.600 RESID 40 (K): C 173.700 173.700 174.321 -0.621 RESID 40 (K): CA 53.900 53.900 54.149 -0.249 RESID 40 (K): CB 35.500 35.500 36.551 -1.051 RESID 40 (K): H 8.680 8.680 9.369 -0.689 RESID 41 (K): N 117.300 117.300 118.905 -1.605 RESID 41 (K): HA 4.980 4.980 4.585 0.395 RESID 41 (K): C 177.800 177.800 175.230 2.570 RESID 41 (K): CA 54.600 54.600 54.583 0.017 RESID 41 (K): CB 35.000 35.000 34.626 0.374 RESID 41 (K): H 7.900 7.900 8.388 -0.488 RESID 42 (T): N 113.200 113.200 114.869 -1.669 RESID 42 (T): HA 4.680 4.680 4.590 0.090 RESID 42 (T): C 176.900 176.900 176.648 0.252 RESID 42 (T): CA 60.200 60.200 61.208 -1.008 RESID 42 (T): CB 71.600 71.600 70.735 0.865 RESID 42 (T): H 8.730 8.730 8.052 0.678 RESID 43 (V): N 120.000 120.000 121.676 -1.676 RESID 43 (V): HA 3.920 3.920 3.947 -0.027 RESID 43 (V): C 177.000 177.000 176.661 0.339 RESID 43 (V): CA 64.700 64.700 64.361 0.339 RESID 43 (V): CB 31.800 31.800 31.619 0.181 RESID 43 (V): H 8.730 8.730 8.400 0.330 RESID 44 (S): N 113.400 113.400 115.441 -2.041 RESID 44 (S): HA 4.360 4.360 4.383 -0.023 RESID 44 (S): C 174.800 174.800 175.280 -0.480 RESID 44 (S): CA 58.400 58.400 58.373 0.027 RESID 44 (S): CB 63.500 63.500 63.204 0.296 RESID 44 (S): H 7.760 7.760 7.980 -0.220 RESID 45 (G): N 110.200 110.200 108.662 1.538 RESID 45 (G): C 173.500 173.500 173.685 -0.185 RESID 45 (G): CA 45.300 45.300 45.335 -0.035 RESID 45 (G): H 7.820 7.820 7.649 0.171 RESID 46 (A): N 123.900 123.900 123.683 0.217 RESID 46 (A): HA 4.390 4.390 4.233 0.157 RESID 46 (A): C 176.100 176.100 176.021 0.079 RESID 46 (A): CA 51.900 51.900 51.771 0.129 RESID 46 (A): CB 19.800 19.800 19.656 0.144 RESID 46 (A): H 7.440 7.440 7.780 -0.340 RESID 47 (A): N 123.100 123.100 126.867 -3.767 RESID 47 (A): HA 5.200 5.200 4.548 0.652 RESID 47 (A): C 176.100 176.100 176.014 0.086 RESID 47 (A): CA 50.900 50.900 50.906 -0.006 RESID 47 (A): CB 21.900 21.900 20.521 1.379 RESID 47 (A): H 8.350 8.350 8.431 -0.081 RESID 48 (F): N 118.700 118.700 117.555 1.145 RESID 48 (F): HA 5.030 5.030 5.450 -0.420 RESID 48 (F): C 171.600 171.600 174.185 -2.585 RESID 48 (F): CA 55.700 55.700 55.349 0.351 RESID 48 (F): CB 41.200 41.200 43.192 -1.992 RESID 48 (F): H 8.550 8.550 8.716 -0.166 RESID 49 (A): N 120.400 120.400 122.334 -1.934 RESID 49 (A): HA 5.330 5.330 5.326 0.004 RESID 49 (A): C 175.500 175.500 174.648 0.852 RESID 49 (A): CA 49.300 49.300 50.392 -1.092 RESID 49 (A): CB 23.700 23.700 22.652 1.048 RESID 49 (A): H 9.240 9.240 8.868 0.372 RESID 50 (F): N 115.000 115.000 118.113 -3.113 RESID 50 (F): HA 5.600 5.600 5.381 0.219 RESID 50 (F): C 176.000 176.000 174.192 1.808 RESID 50 (F): CA 56.500 56.500 56.370 0.130 RESID 50 (F): CB 42.200 42.200 43.536 -1.336 RESID 50 (F): H 7.920 7.920 8.870 -0.950 RESID 51 (I): N 123.000 123.000 120.485 2.515 RESID 51 (I): HA 4.450 4.450 4.461 -0.011 RESID 51 (I): C 173.700 173.700 174.156 -0.456 RESID 51 (I): CA 60.200 60.200 60.250 -0.050 RESID 51 (I): CB 40.700 40.700 41.404 -0.704 RESID 51 (I): H 8.490 8.490 8.214 0.276 RESID 52 (E): N 126.600 126.600 126.153 0.447 RESID 52 (E): HA 4.770 4.770 4.818 -0.048 RESID 52 (E): C 175.300 175.300 174.969 0.331 RESID 52 (E): CA 54.700 54.700 54.390 0.310 RESID 52 (E): CB 31.500 31.500 31.758 -0.258 RESID 52 (E): H 8.610 8.610 8.770 -0.160 RESID 53 (F): N 126.100 126.100 124.546 1.554 RESID 53 (F): HA 4.800 4.800 5.399 -0.599 RESID 53 (F): C 175.400 175.400 177.036 -1.636 RESID 53 (F): CA 58.200 58.200 55.230 2.970 RESID 53 (F): CB 40.900 40.900 41.726 -0.826 RESID 53 (F): H 8.800 8.800 7.764 1.036 RESID 54 (E): N 120.700 120.700 122.692 -1.992 RESID 54 (E): HA 3.930 3.930 4.076 -0.146 RESID 54 (E): C 175.300 175.300 177.524 -2.224 RESID 54 (E): CA 59.100 59.100 59.424 -0.324 RESID 54 (E): CB 30.800 30.800 29.717 1.083 RESID 54 (E): H 8.160 8.160 8.766 -0.606 RESID 55 (D): N 117.900 117.900 121.417 -3.517 RESID 55 (D): HA 4.920 4.920 4.661 0.259 RESID 55 (D): C 176.400 176.400 176.069 0.331 RESID 55 (D): CA 52.400 52.400 53.933 -1.533 RESID 55 (D): CB 44.400 44.400 39.336 5.064 RESID 55 (D): H 8.740 8.740 8.279 0.461 RESID 56 (A): N 128.900 128.900 123.960 4.940 RESID 56 (A): HA 3.830 3.830 3.684 0.146 RESID 56 (A): C 179.800 179.800 178.852 0.948 RESID 56 (A): CA 55.200 55.200 55.281 -0.081 RESID 56 (A): CB 18.900 18.900 18.233 0.667 RESID 56 (A): H 8.800 8.800 8.078 0.722 RESID 57 (R): N 119.200 119.200 116.085 3.115 RESID 57 (R): HA 3.890 3.890 4.164 -0.274 RESID 57 (R): C 178.000 178.000 177.230 0.770 RESID 57 (R): CA 58.900 58.900 58.314 0.586 RESID 57 (R): CB 29.300 29.300 28.990 0.310 RESID 57 (R): H 8.950 8.950 8.462 0.488 RESID 58 (D): N 120.900 120.900 120.252 0.648 RESID 58 (D): HA 4.090 4.090 4.586 -0.496 RESID 58 (D): C 176.700 176.700 178.181 -1.481 RESID 58 (D): CA 56.500 56.500 56.478 0.022 RESID 58 (D): CB 39.900 39.900 41.383 -1.483 RESID 58 (D): H 7.020 7.020 7.711 -0.691 RESID 59 (A): N 119.700 119.700 122.151 -2.451 RESID 59 (A): HA 3.080 3.080 4.425 -1.345 RESID 59 (A): C 178.100 178.100 179.295 -1.195 RESID 59 (A): CA 54.300 54.300 54.481 -0.181 RESID 59 (A): CB 18.400 18.400 18.643 -0.243 RESID 59 (A): H 6.440 6.440 8.214 -1.774 RESID 60 (A): N 117.600 117.600 121.544 -3.944 RESID 60 (A): HA 3.830 3.830 4.165 -0.335 RESID 60 (A): C 180.900 180.900 179.154 1.746 RESID 60 (A): CA 54.900 54.900 55.538 -0.638 RESID 60 (A): CB 17.700 17.700 18.384 -0.684 RESID 60 (A): H 7.330 7.330 8.124 -0.794 RESID 61 (D): N 120.100 120.100 118.554 1.546 RESID 61 (D): HA 4.210 4.210 4.401 -0.191 RESID 61 (D): C 176.700 176.700 177.851 -1.151 RESID 61 (D): CA 57.100 57.100 57.154 -0.054 RESID 61 (D): CB 40.100 40.100 40.689 -0.589 RESID 61 (D): H 7.590 7.590 7.870 -0.280 RESID 62 (A): N 122.200 122.200 120.734 1.466 RESID 62 (A): HA 2.420 2.420 4.045 -1.625 RESID 62 (A): C 179.300 179.300 178.722 0.578 RESID 62 (A): CA 54.600 54.600 54.156 0.445 RESID 62 (A): CB 19.100 19.100 18.547 0.553 RESID 62 (A): H 7.440 7.440 7.731 -0.291 RESID 63 (I): N 116.700 116.700 118.572 -1.872 RESID 63 (I): HA 3.240 3.240 4.345 -1.105 RESID 63 (I): C 177.800 177.800 178.184 -0.384 RESID 63 (I): CA 65.600 65.600 63.006 2.594 RESID 63 (I): CB 38.900 38.900 38.370 0.530 RESID 63 (I): H 7.540 7.540 8.116 -0.576 RESID 64 (K): N 117.400 117.400 120.214 -2.814 RESID 64 (K): HA 3.900 3.900 4.097 -0.197 RESID 64 (K): C 178.900 178.900 178.821 0.079 RESID 64 (K): CA 58.800 58.800 58.687 0.113 RESID 64 (K): CB 32.600 32.600 31.178 1.422 RESID 64 (K): H 7.490 7.490 8.561 -1.071 RESID 65 (E): N 113.800 113.800 118.310 -4.510 RESID 65 (E): HA 4.160 4.160 4.094 0.066 RESID 65 (E): C 178.300 178.300 177.495 0.805 RESID 65 (E): CA 58.300 58.300 58.629 -0.329 RESID 65 (E): CB 30.700 30.700 28.976 1.724 RESID 65 (E): H 7.960 7.960 7.809 0.151 RESID 66 (K): N 114.700 114.700 117.158 -2.458 RESID 66 (K): HA 4.470 4.470 4.423 0.047 RESID 66 (K): C 177.500 177.500 176.687 0.813 RESID 66 (K): CA 54.400 54.400 55.705 -1.304 RESID 66 (K): CB 33.000 33.000 31.823 1.177 RESID 66 (K): H 8.050 8.050 7.912 0.138 RESID 67 (D): N 118.800 118.800 120.313 -1.513 RESID 67 (D): HA 4.220 4.220 4.485 -0.265 RESID 67 (D): C 177.700 177.700 177.714 -0.014 RESID 67 (D): CA 58.400 58.400 54.429 3.971 RESID 67 (D): CB 41.400 41.400 41.274 0.126 RESID 67 (D): H 7.620 7.620 7.557 0.063 RESID 68 (G): N 115.600 115.600 107.976 7.624 RESID 68 (G): C 173.800 173.800 175.031 -1.231 RESID 68 (G): CA 45.900 45.900 44.874 1.026 RESID 68 (G): H 8.470 8.470 8.685 -0.215 RESID 69 (C): N 119.200 119.200 119.313 -0.113 RESID 69 (C): HA 4.160 4.160 4.571 -0.411 RESID 69 (C): C 172.600 172.600 174.605 -2.005 RESID 69 (C): CA 58.000 58.000 57.966 0.034 RESID 69 (C): CB 28.700 28.700 28.542 0.158 RESID 69 (C): H 7.890 7.890 8.122 -0.232 RESID 70 (D): N 122.200 122.200 123.366 -1.166 RESID 70 (D): HA 4.830 4.830 5.142 -0.312 RESID 70 (D): C 176.400 176.400 174.461 1.939 RESID 70 (D): CA 54.700 54.700 53.669 1.031 RESID 70 (D): CB 42.700 42.700 44.333 -1.633 RESID 70 (D): H 8.360 8.360 8.909 -0.549 RESID 71 (F): N 127.600 127.600 120.174 7.426 RESID 71 (F): HA 4.600 4.600 5.117 -0.517 RESID 71 (F): C 173.600 173.600 174.483 -0.883 RESID 71 (F): CA 56.800 56.800 56.945 -0.145 RESID 71 (F): CB 40.700 40.700 41.528 -0.827 RESID 71 (F): H 9.390 9.390 8.135 1.255 RESID 72 (E): N 123.900 123.900 120.084 3.816 RESID 72 (E): HA 3.540 3.540 4.078 -0.538 RESID 72 (E): C 175.500 175.500 176.979 -1.479 RESID 72 (E): CA 56.700 56.700 56.751 -0.050 RESID 72 (E): CB 27.300 27.300 29.620 -2.321 RESID 72 (E): H 8.940 8.940 9.163 -0.223 RESID 73 (G): N 105.200 105.200 114.776 -9.576 RESID 73 (G): C 174.100 174.100 174.607 -0.507 RESID 73 (G): CA 45.600 45.600 45.345 0.255 RESID 73 (G): H 8.350 8.350 8.820 -0.470 RESID 74 (N): N 121.000 121.000 122.568 -1.568 RESID 74 (N): HA 4.760 4.760 4.699 0.061 RESID 74 (N): C 174.000 174.000 174.297 -0.297 RESID 74 (N): CA 50.900 50.900 53.429 -2.529 RESID 74 (N): CB 39.700 39.700 39.055 0.645 RESID 74 (N): H 7.740 7.740 8.287 -0.547 RESID 75 (K): N 121.400 121.400 116.573 4.827 RESID 75 (K): HA 4.470 4.470 4.941 -0.471 RESID 75 (K): C 176.900 176.900 174.522 2.378 RESID 75 (K): CA 55.300 55.300 55.633 -0.333 RESID 75 (K): CB 31.900 31.900 34.330 -2.430 RESID 75 (K): H 8.380 8.380 8.162 0.218 RESID 76 (L): N 127.400 127.400 124.052 3.348 RESID 76 (L): HA 4.430 4.430 4.747 -0.317 RESID 76 (L): C 177.600 177.600 174.525 3.075 RESID 76 (L): CA 55.300 55.300 55.617 -0.317 RESID 76 (L): CB 43.100 43.100 46.769 -3.668 RESID 76 (L): H 8.950 8.950 9.116 -0.166 RESID 77 (R): N 121.800 121.800 122.577 -0.777 RESID 77 (R): HA 4.900 4.900 4.804 0.096 RESID 77 (R): C 174.700 174.700 173.491 1.209 RESID 77 (R): CA 54.000 54.000 54.907 -0.907 RESID 77 (R): CB 32.300 32.300 34.354 -2.054 RESID 77 (R): H 7.530 7.530 8.894 -1.364 RESID 78 (V): N 127.000 127.000 123.341 3.659 RESID 78 (V): HA 5.280 5.280 4.552 0.728 RESID 78 (V): C 174.200 174.200 174.168 0.032 RESID 78 (V): CA 61.200 61.200 61.090 0.111 RESID 78 (V): CB 33.400 33.400 35.583 -2.183 RESID 78 (V): H 9.660 9.660 8.501 1.159 RESID 79 (E): N 121.900 121.900 123.910 -2.010 RESID 79 (E): HA 4.710 4.710 4.741 -0.031 RESID 79 (E): C 174.600 174.600 174.025 0.575 RESID 79 (E): CA 53.900 53.900 55.333 -1.433 RESID 79 (E): CB 34.400 34.400 34.613 -0.213 RESID 79 (E): H 8.980 8.980 8.532 0.448 RESID 80 (V): N 121.300 121.300 122.635 -1.335 RESID 80 (V): HA 4.370 4.370 4.375 -0.005 RESID 80 (V): CA 61.000 61.000 58.243 2.757 RESID 80 (V): CB 32.100 32.100 34.261 -2.162 RESID 80 (V): H 8.410 8.410 8.410 0.000 RESID 81 (P): HA 4.260 4.260 4.532 -0.272 RESID 81 (P): C 176.100 176.100 175.805 0.295 RESID 81 (P): CA 63.100 63.100 62.908 0.192 RESID 81 (P): CB 32.100 32.100 29.969 2.131 RESID 82 (F): N 122.200 122.200 113.609 8.591 RESID 82 (F): HA 4.290 4.290 5.103 -0.813 RESID 82 (F): C 175.300 175.300 175.191 0.109 RESID 82 (F): CA 58.100 58.100 55.607 2.493 RESID 82 (F): CB 39.400 39.400 38.367 1.033 RESID 82 (F): H 8.150 8.150 7.272 0.878 RESID 83 (N): N 120.800 120.800 120.833 -0.033 RESID 83 (N): HA 4.440 4.440 4.435 0.005 RESID 83 (N): C 174.100 174.100 175.433 -1.333 RESID 83 (N): CA 52.700 52.700 54.740 -2.040 RESID 83 (N): CB 38.700 38.700 38.130 0.570 RESID 83 (N): H 8.110 8.110 8.066 0.044 RESID 84 (A): N 123.700 123.700 121.333 2.367 RESID 84 (A): HA 4.080 4.080 4.465 -0.385 RESID 84 (A): C 177.100 177.100 177.226 -0.126 RESID 84 (A): CA 52.400 52.400 50.813 1.587 RESID 84 (A): CB 19.100 19.100 21.330 -2.230 RESID 84 (A): H 8.020 8.020 7.470 0.550 RESID 85 (R): N 120.200 120.200 121.310 -1.110 RESID 85 (R): HA 4.150 4.150 4.210 -0.060 RESID 85 (R): C 175.200 175.200 176.617 -1.417 RESID 85 (R): CA 56.000 56.000 58.268 -2.268 RESID 85 (R): CB 30.800 30.800 30.599 0.201 RESID 85 (R): H 8.040 8.040 8.715 -0.675 N HA C CA CB H RESID 1 (M): 2.282 0.285 0.164 -0.174 2.448 -0.282 RESID 2 (V): 5.693 -0.172 -0.942 -0.009 2.166 0.002 RESID 3 (I): 2.727 0.215 -1.712 -3.477 0.598 0.493 RESID 4 (R): 4.376 0.044 -0.649 -2.012 1.646 0.107 RESID 5 (E): 2.484 -0.319 0.368 1.152 0.559 0.593 RESID 6 (S): -0.092 0.002 0.222 -1.566 -0.040 0.555 RESID 7 (V): -1.738 0.050 0.793 -0.475 -1.097 -0.485 RESID 8 (S): -6.798 -0.612 -0.903 0.575 0.466 -0.234 RESID 9 (R): -0.714 0.416 -0.121 0.148 0.793 -0.667 RESID 10 (I): -6.777 0.632 -2.041 -2.072 2.118 0.283 RESID 11 (Y): -4.335 -0.068 -0.462 0.486 -0.776 0.483 RESID 12 (V): 5.478 0.117 0.502 1.442 -2.010 0.264 RESID 13 (G): 3.564 ----- 0.254 -1.292 ----- 0.972 RESID 14 (N): -4.670 -0.003 0.892 -0.664 -0.325 0.020 RESID 15 (L): -3.148 0.473 ----- 1.972 -0.119 -0.782 RESID 16 (P): ----- -0.510 -6.894 -0.474 -0.486 ----- RESID 17 (S): -1.637 0.252 -0.108 -0.978 0.678 -0.215 RESID 18 (H): 2.043 0.316 2.077 -2.242 -0.545 0.673 RESID 19 (V): -1.609 -0.159 -0.577 1.057 -1.741 -0.678 RESID 20 (S): -1.706 0.075 0.085 -1.564 1.756 0.667 RESID 21 (S): -1.067 -0.206 -0.481 0.901 4.104 0.201 RESID 22 (R): -0.322 -0.111 -0.567 -0.239 -0.235 -0.462 RESID 23 (D): -0.158 -0.182 0.628 -0.187 0.103 -0.054 RESID 24 (V): -0.887 -0.373 -0.017 -0.363 -0.364 -0.861 RESID 25 (E): 1.378 -0.378 0.035 0.526 0.078 0.742 RESID 26 (N): -2.550 -0.175 -0.102 -0.074 -0.762 0.567 RESID 27 (E): -0.673 -0.065 -2.535 -1.459 -0.717 -0.986 RESID 28 (F): -4.637 0.011 -2.137 -1.011 1.750 -0.671 RESID 29 (R): 2.283 0.044 -0.067 -0.366 -0.995 -0.027 RESID 30 (K): -0.178 -0.322 -0.733 0.087 -0.932 -0.052 RESID 31 (Y): -0.138 -0.407 -0.858 0.372 -2.682 -0.545 RESID 32 (G): 0.592 ----- 5.233 0.439 ----- -0.030 RESID 33 (N): -4.234 -0.244 0.228 1.316 0.403 0.015 RESID 34 (I): 0.184 -0.682 -0.585 -0.493 2.367 -0.363 RESID 35 (L): -1.599 -0.232 0.560 -0.354 -0.136 -0.415 RESID 36 (K): 0.042 -0.377 -0.601 0.356 0.211 -0.427 RESID 37 (C): 7.373 -0.870 -1.499 2.117 -4.671 0.133 RESID 38 (D): 8.618 0.040 0.617 -1.163 -0.643 -0.492 RESID 39 (V): 3.793 -0.847 0.814 0.791 -2.078 -0.022 RESID 40 (K): 1.806 -0.600 -0.621 -0.249 -1.051 -0.689 RESID 41 (K): -1.605 0.395 2.570 0.017 0.374 -0.488 RESID 42 (T): -1.669 0.090 0.252 -1.008 0.865 0.678 RESID 43 (V): -1.676 -0.027 0.339 0.339 0.181 0.330 RESID 44 (S): -2.041 -0.023 -0.480 0.027 0.296 -0.220 RESID 45 (G): 1.538 ----- -0.185 -0.035 ----- 0.171 RESID 46 (A): 0.217 0.157 0.079 0.129 0.144 -0.340 RESID 47 (A): -3.767 0.652 0.086 -0.006 1.379 -0.081 RESID 48 (F): 1.145 -0.420 -2.585 0.351 -1.992 -0.166 RESID 49 (A): -1.934 0.004 0.852 -1.092 1.048 0.372 RESID 50 (F): -3.113 0.219 1.808 0.130 -1.336 -0.950 RESID 51 (I): 2.515 -0.011 -0.456 -0.050 -0.704 0.276 RESID 52 (E): 0.447 -0.048 0.331 0.310 -0.258 -0.160 RESID 53 (F): 1.554 -0.599 -1.636 2.970 -0.826 1.036 RESID 54 (E): -1.992 -0.146 -2.224 -0.324 1.083 -0.606 RESID 55 (D): -3.517 0.259 0.331 -1.533 5.064 0.461 RESID 56 (A): 4.940 0.146 0.948 -0.081 0.667 0.722 RESID 57 (R): 3.115 -0.274 0.770 0.586 0.310 0.488 RESID 58 (D): 0.648 -0.496 -1.481 0.022 -1.483 -0.691 RESID 59 (A): -2.451 -1.345 -1.195 -0.181 -0.243 -1.774 RESID 60 (A): -3.944 -0.335 1.746 -0.638 -0.684 -0.794 RESID 61 (D): 1.546 -0.191 -1.151 -0.054 -0.589 -0.280 RESID 62 (A): 1.466 -1.625 0.578 0.445 0.553 -0.291 RESID 63 (I): -1.872 -1.105 -0.384 2.594 0.530 -0.576 RESID 64 (K): -2.814 -0.197 0.079 0.113 1.422 -1.071 RESID 65 (E): -4.510 0.066 0.805 -0.329 1.724 0.151 RESID 66 (K): -2.458 0.047 0.813 -1.304 1.177 0.138 RESID 67 (D): -1.513 -0.265 -0.014 3.971 0.126 0.063 RESID 68 (G): 7.624 ----- -1.231 1.026 ----- -0.215 RESID 69 (C): -0.113 -0.411 -2.005 0.034 0.158 -0.232 RESID 70 (D): -1.166 -0.312 1.939 1.031 -1.633 -0.549 RESID 71 (F): 7.426 -0.517 -0.883 -0.145 -0.827 1.255 RESID 72 (E): 3.816 -0.538 -1.479 -0.050 -2.321 -0.223 RESID 73 (G): -9.576 ----- -0.507 0.255 ----- -0.470 RESID 74 (N): -1.568 0.061 -0.297 -2.529 0.645 -0.547 RESID 75 (K): 4.827 -0.471 2.378 -0.333 -2.430 0.218 RESID 76 (L): 3.348 -0.317 3.075 -0.317 -3.668 -0.166 RESID 77 (R): -0.777 0.096 1.209 -0.907 -2.054 -1.364 RESID 78 (V): 3.659 0.728 0.032 0.111 -2.183 1.159 RESID 79 (E): -2.010 -0.031 0.575 -1.433 -0.213 0.448 RESID 80 (V): -1.335 -0.005 ----- 2.757 -2.162 0.000 RESID 81 (P): ----- -0.272 0.295 0.192 2.131 ----- RESID 82 (F): 8.591 -0.813 0.109 2.493 1.033 0.878 RESID 83 (N): -0.033 0.005 -1.333 -2.040 0.570 0.044 RESID 84 (A): 2.367 -0.385 -0.126 1.587 -2.230 0.550 RESID 85 (R): -1.110 -0.060 -1.417 -2.268 0.201 -0.675 DATA CS_STAT_INFO N RMS: 3.479 ppm Count: 83 Average Difference: -0.088 +/- 3.499 ppm DATA CS_STAT_INFO HA RMS: 0.452 ppm Count: 91 Average Difference: 0.122 +/- 0.438 ppm DATA CS_STAT_INFO C RMS: 1.472 ppm Count: 84 Average Difference: 0.148 +/- 1.474 ppm DATA CS_STAT_INFO CA RMS: 1.259 ppm Count: 86 Average Difference: 0.072 +/- 1.264 ppm DATA CS_STAT_INFO CB RMS: 1.565 ppm Count: 81 Average Difference: 0.087 +/- 1.572 ppm DATA CS_STAT_INFO HN RMS: 0.581 ppm Count: 83 Average Difference: 0.074 +/- 0.579 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 0 (H): HA 4.590 4.590 4.646 -0.056 RESID 0 (H): C 174.000 174.000 173.850 0.150 RESID 0 (H): CA 55.300 55.300 56.259 -0.959 RESID 0 (H): CB 29.300 29.300 31.935 -2.635 RESID 1 (M): N 122.400 122.400 123.358 -0.958 RESID 1 (M): HA 4.340 4.340 4.573 -0.233 RESID 1 (M): C 175.600 175.600 175.051 0.549 RESID 1 (M): CA 55.600 55.600 55.485 0.115 RESID 1 (M): CB 32.800 32.800 33.774 -0.974 RESID 1 (M): H 8.310 8.310 8.498 -0.188 RESID 2 (V): N 123.200 123.200 121.338 1.862 RESID 2 (V): HA 3.960 3.960 4.407 -0.447 RESID 2 (V): C 175.600 175.600 174.517 1.083 RESID 2 (V): CA 62.300 62.300 62.670 -0.370 RESID 2 (V): CB 32.300 32.300 32.187 0.113 RESID 2 (V): H 8.180 8.180 8.105 0.075 RESID 3 (I): N 126.200 126.200 123.602 2.598 RESID 3 (I): HA 4.050 4.050 4.466 -0.416 RESID 3 (I): C 175.800 175.800 176.166 -0.366 RESID 3 (I): CA 60.700 60.700 60.449 0.251 RESID 3 (I): CB 38.300 38.300 40.956 -2.656 RESID 3 (I): H 8.230 8.230 7.611 0.619 RESID 4 (R): N 126.100 126.100 123.933 2.167 RESID 4 (R): HA 4.180 4.180 4.410 -0.230 RESID 4 (R): C 175.900 175.900 175.740 0.160 RESID 4 (R): CA 56.000 56.000 56.624 -0.624 RESID 4 (R): CB 30.700 30.700 30.183 0.517 RESID 4 (R): H 8.360 8.360 8.575 -0.215 RESID 5 (E): N 122.200 122.200 117.400 4.800 RESID 5 (E): HA 4.140 4.140 4.412 -0.272 RESID 5 (E): C 176.100 176.100 174.878 1.222 RESID 5 (E): CA 56.600 56.600 55.291 1.309 RESID 5 (E): CB 30.300 30.300 31.557 -1.257 RESID 5 (E): H 8.400 8.400 7.727 0.673 RESID 6 (S): N 116.200 116.200 119.439 -3.239 RESID 6 (S): HA 4.350 4.350 4.137 0.213 RESID 6 (S): C 174.300 174.300 174.472 -0.172 RESID 6 (S): CA 58.200 58.200 58.114 0.086 RESID 6 (S): CB 63.800 63.800 63.642 0.159 RESID 6 (S): H 8.270 8.270 8.408 -0.138 RESID 7 (V): N 119.800 119.800 125.701 -5.901 RESID 7 (V): HA 4.300 4.300 4.078 0.222 RESID 7 (V): C 175.500 175.500 176.029 -0.529 RESID 7 (V): CA 61.700 61.700 62.538 -0.838 RESID 7 (V): CB 32.800 32.800 32.388 0.412 RESID 7 (V): H 7.840 7.840 8.088 -0.248 RESID 8 (S): N 117.800 117.800 125.351 -7.551 RESID 8 (S): HA 4.240 4.240 4.639 -0.399 RESID 8 (S): C 172.500 172.500 173.661 -1.161 RESID 8 (S): CA 58.500 58.500 59.470 -0.970 RESID 8 (S): CB 63.600 63.600 63.683 -0.083 RESID 8 (S): H 8.530 8.530 8.626 -0.096 RESID 9 (R): N 123.000 123.000 125.134 -2.134 RESID 9 (R): HA 5.500 5.500 5.489 0.011 RESID 9 (R): C 175.000 175.000 175.001 -0.001 RESID 9 (R): CA 54.300 54.300 55.016 -0.716 RESID 9 (R): CB 33.400 33.400 35.153 -1.753 RESID 9 (R): H 7.350 7.350 8.013 -0.663 RESID 10 (I): N 114.000 114.000 120.000 -6.000 RESID 10 (I): HA 4.820 4.820 3.989 0.831 RESID 10 (I): C 173.000 173.000 173.844 -0.844 RESID 10 (I): CA 59.400 59.400 59.767 -0.367 RESID 10 (I): CB 40.900 40.900 40.430 0.470 RESID 10 (I): H 8.830 8.830 8.715 0.115 RESID 11 (Y): N 123.400 123.400 125.638 -2.238 RESID 11 (Y): HA 4.930 4.930 5.076 -0.146 RESID 11 (Y): C 173.000 173.000 173.243 -0.243 RESID 11 (Y): CA 56.000 56.000 55.649 0.351 RESID 11 (Y): CB 40.900 40.900 42.478 -1.578 RESID 11 (Y): H 8.690 8.690 7.844 0.846 RESID 12 (V): N 126.300 126.300 122.879 3.421 RESID 12 (V): HA 4.560 4.560 4.140 0.420 RESID 12 (V): C 174.100 174.100 173.801 0.299 RESID 12 (V): CA 60.200 60.200 60.755 -0.555 RESID 12 (V): CB 33.400 33.400 35.107 -1.707 RESID 12 (V): H 8.370 8.370 7.253 1.117 RESID 13 (G): N 113.000 113.000 111.114 1.886 RESID 13 (G): C 173.100 173.100 173.627 -0.527 RESID 13 (G): CA 43.300 43.300 43.407 -0.107 RESID 13 (G): H 9.350 9.350 8.617 0.733 RESID 14 (N): N 113.900 113.900 116.093 -2.193 RESID 14 (N): HA 4.280 4.280 3.918 0.362 RESID 14 (N): C 175.800 175.800 174.646 1.154 RESID 14 (N): CA 53.600 53.600 53.809 -0.210 RESID 14 (N): CB 37.700 37.700 36.770 0.930 RESID 14 (N): H 8.800 8.800 8.117 0.683 RESID 15 (L): N 115.800 115.800 120.875 -5.075 RESID 15 (L): HA 4.990 4.990 4.381 0.609 RESID 15 (L): CA 55.600 55.600 53.164 2.436 RESID 15 (L): CB 41.600 41.600 42.872 -1.272 RESID 15 (L): H 7.150 7.150 7.404 -0.254 RESID 16 (P): HA 4.070 4.070 4.614 -0.544 RESID 16 (P): C 171.500 171.500 177.716 -6.216 RESID 16 (P): CA 62.500 62.500 61.878 0.622 RESID 16 (P): CB 32.000 32.000 32.793 -0.793 RESID 17 (S): N 115.200 115.200 114.699 0.501 RESID 17 (S): HA 4.300 4.300 4.227 0.073 RESID 17 (S): C 174.200 174.200 174.295 -0.095 RESID 17 (S): CA 58.200 58.200 57.591 0.609 RESID 17 (S): CB 63.900 63.900 62.059 1.841 RESID 17 (S): H 8.470 8.470 8.487 -0.017 RESID 18 (H): N 120.800 120.800 121.002 -0.202 RESID 18 (H): HA 4.550 4.550 4.433 0.117 RESID 18 (H): C 175.100 175.100 175.264 -0.164 RESID 18 (H): CA 55.500 55.500 58.170 -2.670 RESID 18 (H): CB 29.300 29.300 30.465 -1.165 RESID 18 (H): H 8.540 8.540 7.998 0.542 RESID 19 (V): N 115.700 115.700 114.359 1.341 RESID 19 (V): HA 4.260 4.260 4.468 -0.208 RESID 19 (V): C 174.000 174.000 175.035 -1.035 RESID 19 (V): CA 61.900 61.900 60.206 1.694 RESID 19 (V): CB 32.600 32.600 33.992 -1.392 RESID 19 (V): H 6.650 6.650 7.327 -0.677 RESID 20 (S): N 118.800 118.800 120.690 -1.890 RESID 20 (S): HA 4.710 4.710 4.677 0.033 RESID 20 (S): C 175.900 175.900 175.827 0.073 RESID 20 (S): CA 55.800 55.800 57.017 -1.217 RESID 20 (S): CB 66.600 66.600 65.348 1.252 RESID 20 (S): H 8.930 8.930 7.985 0.945 RESID 21 (S): N 117.100 117.100 117.434 -0.334 RESID 21 (S): HA 3.880 3.880 4.077 -0.197 RESID 21 (S): C 176.200 176.200 176.529 -0.329 RESID 21 (S): CA 62.300 62.300 61.156 1.144 RESID 21 (S): CB 66.800 66.800 62.947 3.853 RESID 21 (S): H 9.080 9.080 8.965 0.115 RESID 22 (R): N 121.200 121.200 122.024 -0.824 RESID 22 (R): HA 3.990 3.990 4.119 -0.129 RESID 22 (R): C 177.900 177.900 177.831 0.069 RESID 22 (R): CA 58.700 58.700 58.779 -0.079 RESID 22 (R): CB 29.600 29.600 29.830 -0.230 RESID 22 (R): H 7.940 7.940 7.651 0.289 RESID 23 (D): N 118.800 118.800 119.879 -1.079 RESID 23 (D): HA 4.390 4.390 4.516 -0.126 RESID 23 (D): C 179.200 179.200 178.769 0.431 RESID 23 (D): CA 57.300 57.300 57.031 0.269 RESID 23 (D): CB 41.000 41.000 40.432 0.568 RESID 23 (D): H 7.480 7.480 7.805 -0.325 RESID 24 (V): N 119.500 119.500 119.717 -0.217 RESID 24 (V): HA 3.370 3.370 3.804 -0.434 RESID 24 (V): C 177.500 177.500 177.566 -0.066 RESID 24 (V): CA 66.900 66.900 67.413 -0.513 RESID 24 (V): CB 31.400 31.400 31.848 -0.448 RESID 24 (V): H 7.450 7.450 8.632 -1.182 RESID 25 (E): N 121.400 121.400 120.211 1.189 RESID 25 (E): HA 3.570 3.570 4.005 -0.435 RESID 25 (E): C 178.400 178.400 178.734 -0.334 RESID 25 (E): CA 60.600 60.600 60.108 0.492 RESID 25 (E): CB 29.600 29.600 29.290 0.310 RESID 25 (E): H 8.580 8.580 7.952 0.628 RESID 26 (N): N 114.800 114.800 117.090 -2.290 RESID 26 (N): HA 4.320 4.320 4.442 -0.122 RESID 26 (N): C 177.400 177.400 177.769 -0.369 RESID 26 (N): CA 55.900 55.900 56.298 -0.398 RESID 26 (N): CB 37.900 37.900 38.497 -0.597 RESID 26 (N): H 8.180 8.180 7.741 0.439 RESID 27 (E): N 118.900 118.900 120.293 -1.393 RESID 27 (E): HA 4.140 4.140 4.162 -0.022 RESID 27 (E): C 176.400 176.400 178.778 -2.378 RESID 27 (E): CA 57.400 57.400 58.686 -1.286 RESID 27 (E): CB 29.400 29.400 29.643 -0.243 RESID 27 (E): H 7.340 7.340 8.237 -0.897 RESID 28 (F): N 114.100 114.100 118.806 -4.706 RESID 28 (F): HA 4.550 4.550 4.502 0.048 RESID 28 (F): C 176.300 176.300 177.947 -1.647 RESID 28 (F): CA 60.000 60.000 60.913 -0.913 RESID 28 (F): CB 40.800 40.800 38.961 1.839 RESID 28 (F): H 7.660 7.660 8.387 -0.727 RESID 29 (R): N 121.700 121.700 119.606 2.094 RESID 29 (R): HA 4.410 4.410 4.350 0.060 RESID 29 (R): C 177.100 177.100 177.762 -0.662 RESID 29 (R): CA 58.200 58.200 58.953 -0.753 RESID 29 (R): CB 29.300 29.300 30.218 -0.918 RESID 29 (R): H 8.120 8.120 8.224 -0.104 RESID 30 (K): N 117.200 117.200 118.441 -1.241 RESID 30 (K): HA 3.830 3.830 4.172 -0.342 RESID 30 (K): C 177.100 177.100 178.660 -1.560 RESID 30 (K): CA 57.800 57.800 58.320 -0.520 RESID 30 (K): CB 31.100 31.100 31.982 -0.882 RESID 30 (K): H 7.630 7.630 7.648 -0.018 RESID 31 (Y): N 117.100 117.100 119.226 -2.126 RESID 31 (Y): HA 4.150 4.150 4.487 -0.337 RESID 31 (Y): C 174.400 174.400 176.611 -2.211 RESID 31 (Y): CA 59.900 59.900 60.125 -0.225 RESID 31 (Y): CB 37.900 37.900 39.709 -1.808 RESID 31 (Y): H 7.410 7.410 8.077 -0.667 RESID 32 (G): N 104.100 104.100 103.863 0.237 RESID 32 (G): C 177.000 177.000 172.490 4.510 RESID 32 (G): CA 44.500 44.500 44.965 -0.465 RESID 32 (G): H 7.240 7.240 8.103 -0.863 RESID 33 (N): N 115.300 115.300 121.029 -5.729 RESID 33 (N): HA 4.440 4.440 4.631 -0.191 RESID 33 (N): C 175.500 175.500 174.617 0.883 RESID 33 (N): CA 54.300 54.300 52.796 1.504 RESID 33 (N): CB 38.400 38.400 37.769 0.631 RESID 33 (N): H 8.460 8.460 8.619 -0.159 RESID 34 (I): N 126.700 126.700 123.904 2.796 RESID 34 (I): HA 3.790 3.790 3.476 0.314 RESID 34 (I): C 175.600 175.600 175.612 -0.012 RESID 34 (I): CA 61.300 61.300 61.927 -0.627 RESID 34 (I): CB 40.000 40.000 38.055 1.945 RESID 34 (I): H 8.050 8.050 7.594 0.456 RESID 35 (L): N 127.400 127.400 128.465 -1.065 RESID 35 (L): HA 4.160 4.160 4.399 -0.239 RESID 35 (L): C 177.200 177.200 176.478 0.722 RESID 35 (L): CA 55.500 55.500 55.637 -0.137 RESID 35 (L): CB 42.700 42.700 43.213 -0.513 RESID 35 (L): H 8.780 8.780 8.917 -0.137 RESID 36 (K): N 117.000 117.000 118.789 -1.789 RESID 36 (K): HA 4.240 4.240 4.590 -0.350 RESID 36 (K): C 173.600 173.600 173.846 -0.246 RESID 36 (K): CA 55.900 55.900 55.390 0.510 RESID 36 (K): CB 36.600 36.600 35.617 0.983 RESID 36 (K): H 7.110 7.110 7.461 -0.351 RESID 37 (C): N 125.400 125.400 119.303 6.097 RESID 37 (C): HA 4.700 4.700 5.632 -0.932 RESID 37 (C): C 171.600 171.600 172.977 -1.377 RESID 37 (C): CA 57.900 57.900 57.070 0.830 RESID 37 (C): CB 27.100 27.100 31.746 -4.646 RESID 37 (C): H 8.610 8.610 8.455 0.155 RESID 38 (D): N 128.200 128.200 122.170 6.030 RESID 38 (D): HA 4.950 4.950 4.849 0.101 RESID 38 (D): C 174.300 174.300 174.708 -0.408 RESID 38 (D): CA 53.200 53.200 54.312 -1.112 RESID 38 (D): CB 44.300 44.300 45.269 -0.969 RESID 38 (D): H 8.290 8.290 8.622 -0.332 RESID 39 (V): N 123.500 123.500 119.479 4.021 RESID 39 (V): HA 4.300 4.300 4.848 -0.548 RESID 39 (V): C 175.000 175.000 175.244 -0.244 RESID 39 (V): CA 61.700 61.700 61.510 0.190 RESID 39 (V): CB 33.100 33.100 33.006 0.094 RESID 39 (V): H 8.380 8.380 8.484 -0.104 RESID 40 (K): N 129.100 129.100 123.900 5.200 RESID 40 (K): HA 4.320 4.320 4.908 -0.588 RESID 40 (K): C 173.700 173.700 174.587 -0.887 RESID 40 (K): CA 53.900 53.900 54.714 -0.814 RESID 40 (K): CB 35.500 35.500 36.155 -0.655 RESID 40 (K): H 8.680 8.680 9.131 -0.451 RESID 41 (K): N 117.300 117.300 120.814 -3.514 RESID 41 (K): HA 4.980 4.980 5.514 -0.534 RESID 41 (K): C 177.800 177.800 175.539 2.261 RESID 41 (K): CA 54.600 54.600 54.692 -0.092 RESID 41 (K): CB 35.000 35.000 35.692 -0.692 RESID 41 (K): H 7.900 7.900 8.378 -0.478 RESID 42 (T): N 113.200 113.200 113.602 -0.402 RESID 42 (T): HA 4.680 4.680 4.693 -0.013 RESID 42 (T): C 176.900 176.900 176.514 0.386 RESID 42 (T): CA 60.200 60.200 60.739 -0.539 RESID 42 (T): CB 71.600 71.600 69.816 1.784 RESID 42 (T): H 8.730 8.730 8.673 0.057 RESID 43 (V): N 120.000 120.000 121.618 -1.618 RESID 43 (V): HA 3.920 3.920 3.906 0.014 RESID 43 (V): C 177.000 177.000 177.368 -0.368 RESID 43 (V): CA 64.700 64.700 64.424 0.276 RESID 43 (V): CB 31.800 31.800 31.408 0.392 RESID 43 (V): H 8.730 8.730 8.543 0.187 RESID 44 (S): N 113.400 113.400 114.248 -0.848 RESID 44 (S): HA 4.360 4.360 4.355 0.005 RESID 44 (S): C 174.800 174.800 175.122 -0.322 RESID 44 (S): CA 58.400 58.400 58.655 -0.255 RESID 44 (S): CB 63.500 63.500 63.309 0.191 RESID 44 (S): H 7.760 7.760 8.387 -0.627 RESID 45 (G): N 110.200 110.200 108.721 1.479 RESID 45 (G): C 173.500 173.500 174.027 -0.527 RESID 45 (G): CA 45.300 45.300 45.052 0.248 RESID 45 (G): H 7.820 7.820 7.783 0.037 RESID 46 (A): N 123.900 123.900 123.051 0.849 RESID 46 (A): HA 4.390 4.390 4.276 0.114 RESID 46 (A): C 176.100 176.100 175.538 0.562 RESID 46 (A): CA 51.900 51.900 52.246 -0.346 RESID 46 (A): CB 19.800 19.800 19.949 -0.149 RESID 46 (A): H 7.440 7.440 7.681 -0.241 RESID 47 (A): N 123.100 123.100 123.719 -0.619 RESID 47 (A): HA 5.200 5.200 5.395 -0.195 RESID 47 (A): C 176.100 176.100 175.015 1.085 RESID 47 (A): CA 50.900 50.900 50.140 0.760 RESID 47 (A): CB 21.900 21.900 22.570 -0.670 RESID 47 (A): H 8.350 8.350 7.927 0.423 RESID 48 (F): N 118.700 118.700 117.119 1.581 RESID 48 (F): HA 5.030 5.030 5.138 -0.108 RESID 48 (F): C 171.600 171.600 174.351 -2.751 RESID 48 (F): CA 55.700 55.700 57.000 -1.300 RESID 48 (F): CB 41.200 41.200 43.815 -2.615 RESID 48 (F): H 8.550 8.550 9.173 -0.623 RESID 49 (A): N 120.400 120.400 124.948 -4.548 RESID 49 (A): HA 5.330 5.330 4.941 0.389 RESID 49 (A): C 175.500 175.500 175.554 -0.054 RESID 49 (A): CA 49.300 49.300 51.236 -1.936 RESID 49 (A): CB 23.700 23.700 20.182 3.518 RESID 49 (A): H 9.240 9.240 8.314 0.926 RESID 50 (F): N 115.000 115.000 120.493 -5.493 RESID 50 (F): HA 5.600 5.600 5.478 0.122 RESID 50 (F): C 176.000 176.000 174.255 1.745 RESID 50 (F): CA 56.500 56.500 56.870 -0.370 RESID 50 (F): CB 42.200 42.200 43.446 -1.246 RESID 50 (F): H 7.920 7.920 7.889 0.031 RESID 51 (I): N 123.000 123.000 121.689 1.311 RESID 51 (I): HA 4.450 4.450 4.850 -0.400 RESID 51 (I): C 173.700 173.700 174.339 -0.639 RESID 51 (I): CA 60.200 60.200 60.320 -0.120 RESID 51 (I): CB 40.700 40.700 42.068 -1.368 RESID 51 (I): H 8.490 8.490 8.766 -0.276 RESID 52 (E): N 126.600 126.600 125.835 0.765 RESID 52 (E): HA 4.770 4.770 5.044 -0.274 RESID 52 (E): C 175.300 175.300 175.276 0.024 RESID 52 (E): CA 54.700 54.700 55.626 -0.926 RESID 52 (E): CB 31.500 31.500 32.294 -0.794 RESID 52 (E): H 8.610 8.610 9.181 -0.571 RESID 53 (F): N 126.100 126.100 125.126 0.974 RESID 53 (F): HA 4.800 4.800 5.222 -0.422 RESID 53 (F): C 175.400 175.400 175.566 -0.166 RESID 53 (F): CA 58.200 58.200 56.572 1.628 RESID 53 (F): CB 40.900 40.900 43.560 -2.660 RESID 53 (F): H 8.800 8.800 9.285 -0.485 RESID 54 (E): N 120.700 120.700 121.045 -0.345 RESID 54 (E): HA 3.930 3.930 4.215 -0.285 RESID 54 (E): C 175.300 175.300 176.332 -1.032 RESID 54 (E): CA 59.100 59.100 58.008 1.092 RESID 54 (E): CB 30.800 30.800 30.284 0.516 RESID 54 (E): H 8.160 8.160 8.212 -0.052 RESID 55 (D): N 117.900 117.900 119.090 -1.190 RESID 55 (D): HA 4.920 4.920 4.887 0.033 RESID 55 (D): C 176.400 176.400 175.358 1.042 RESID 55 (D): CA 52.400 52.400 53.355 -0.955 RESID 55 (D): CB 44.400 44.400 43.152 1.248 RESID 55 (D): H 8.740 8.740 7.900 0.840 RESID 56 (A): N 128.900 128.900 125.763 3.137 RESID 56 (A): HA 3.830 3.830 2.653 1.177 RESID 56 (A): C 179.800 179.800 178.181 1.619 RESID 56 (A): CA 55.200 55.200 54.406 0.794 RESID 56 (A): CB 18.900 18.900 18.471 0.429 RESID 56 (A): H 8.800 8.800 8.448 0.352 RESID 57 (R): N 119.200 119.200 117.675 1.525 RESID 57 (R): HA 3.890 3.890 4.021 -0.131 RESID 57 (R): C 178.000 178.000 177.252 0.748 RESID 57 (R): CA 58.900 58.900 58.428 0.472 RESID 57 (R): CB 29.300 29.300 28.687 0.613 RESID 57 (R): H 8.950 8.950 8.438 0.512 RESID 58 (D): N 120.900 120.900 118.889 2.011 RESID 58 (D): HA 4.090 4.090 4.497 -0.407 RESID 58 (D): C 176.700 176.700 177.572 -0.872 RESID 58 (D): CA 56.500 56.500 56.900 -0.400 RESID 58 (D): CB 39.900 39.900 40.585 -0.685 RESID 58 (D): H 7.020 7.020 8.472 -1.452 RESID 59 (A): N 119.700 119.700 121.415 -1.715 RESID 59 (A): HA 3.080 3.080 4.773 -1.693 RESID 59 (A): C 178.100 178.100 179.341 -1.241 RESID 59 (A): CA 54.300 54.300 54.134 0.166 RESID 59 (A): CB 18.400 18.400 18.837 -0.437 RESID 59 (A): H 6.440 6.440 7.491 -1.051 RESID 60 (A): N 117.600 117.600 121.762 -4.162 RESID 60 (A): HA 3.830 3.830 4.167 -0.337 RESID 60 (A): C 180.900 180.900 179.191 1.709 RESID 60 (A): CA 54.900 54.900 55.568 -0.668 RESID 60 (A): CB 17.700 17.700 18.363 -0.663 RESID 60 (A): H 7.330 7.330 8.585 -1.255 RESID 61 (D): N 120.100 120.100 117.972 2.128 RESID 61 (D): HA 4.210 4.210 4.435 -0.225 RESID 61 (D): C 176.700 176.700 178.055 -1.355 RESID 61 (D): CA 57.100 57.100 57.125 -0.025 RESID 61 (D): CB 40.100 40.100 40.359 -0.259 RESID 61 (D): H 7.590 7.590 8.295 -0.705 RESID 62 (A): N 122.200 122.200 121.959 0.241 RESID 62 (A): HA 2.420 2.420 4.186 -1.766 RESID 62 (A): C 179.300 179.300 179.270 0.030 RESID 62 (A): CA 54.600 54.600 54.110 0.490 RESID 62 (A): CB 19.100 19.100 18.713 0.387 RESID 62 (A): H 7.440 7.440 7.490 -0.050 RESID 63 (I): N 116.700 116.700 119.262 -2.562 RESID 63 (I): HA 3.240 3.240 4.211 -0.971 RESID 63 (I): C 177.800 177.800 177.825 -0.025 RESID 63 (I): CA 65.600 65.600 62.636 2.964 RESID 63 (I): CB 38.900 38.900 38.224 0.676 RESID 63 (I): H 7.540 7.540 8.275 -0.735 RESID 64 (K): N 117.400 117.400 120.290 -2.890 RESID 64 (K): HA 3.900 3.900 4.124 -0.224 RESID 64 (K): C 178.900 178.900 178.342 0.558 RESID 64 (K): CA 58.800 58.800 58.814 -0.014 RESID 64 (K): CB 32.600 32.600 31.516 1.084 RESID 64 (K): H 7.490 7.490 8.507 -1.017 RESID 65 (E): N 113.800 113.800 118.116 -4.316 RESID 65 (E): HA 4.160 4.160 4.262 -0.102 RESID 65 (E): C 178.300 178.300 177.366 0.934 RESID 65 (E): CA 58.300 58.300 58.161 0.139 RESID 65 (E): CB 30.700 30.700 28.701 1.999 RESID 65 (E): H 7.960 7.960 8.078 -0.118 RESID 66 (K): N 114.700 114.700 118.234 -3.534 RESID 66 (K): HA 4.470 4.470 4.594 -0.124 RESID 66 (K): C 177.500 177.500 176.223 1.277 RESID 66 (K): CA 54.400 54.400 54.851 -0.451 RESID 66 (K): CB 33.000 33.000 32.252 0.748 RESID 66 (K): H 8.050 8.050 7.670 0.380 RESID 67 (D): N 118.800 118.800 120.800 -2.000 RESID 67 (D): HA 4.220 4.220 4.482 -0.262 RESID 67 (D): C 177.700 177.700 177.642 0.058 RESID 67 (D): CA 58.400 58.400 54.331 4.069 RESID 67 (D): CB 41.400 41.400 41.187 0.213 RESID 67 (D): H 7.620 7.620 7.517 0.103 RESID 68 (G): N 115.600 115.600 107.509 8.091 RESID 68 (G): C 173.800 173.800 174.762 -0.962 RESID 68 (G): CA 45.900 45.900 44.719 1.181 RESID 68 (G): H 8.470 8.470 8.609 -0.139 RESID 69 (C): N 119.200 119.200 119.250 -0.050 RESID 69 (C): HA 4.160 4.160 4.611 -0.451 RESID 69 (C): C 172.600 172.600 174.357 -1.757 RESID 69 (C): CA 58.000 58.000 57.797 0.203 RESID 69 (C): CB 28.700 28.700 28.868 -0.168 RESID 69 (C): H 7.890 7.890 8.178 -0.288 RESID 70 (D): N 122.200 122.200 124.999 -2.799 RESID 70 (D): HA 4.830 4.830 4.636 0.194 RESID 70 (D): C 176.400 176.400 174.805 1.595 RESID 70 (D): CA 54.700 54.700 53.763 0.937 RESID 70 (D): CB 42.700 42.700 43.174 -0.474 RESID 70 (D): H 8.360 8.360 8.426 -0.066 RESID 71 (F): N 127.600 127.600 119.931 7.669 RESID 71 (F): HA 4.600 4.600 5.150 -0.550 RESID 71 (F): C 173.600 173.600 175.378 -1.778 RESID 71 (F): CA 56.800 56.800 56.678 0.122 RESID 71 (F): CB 40.700 40.700 40.799 -0.099 RESID 71 (F): H 9.390 9.390 7.634 1.756 RESID 72 (E): N 123.900 123.900 119.317 4.583 RESID 72 (E): HA 3.540 3.540 4.163 -0.623 RESID 72 (E): C 175.500 175.500 176.123 -0.623 RESID 72 (E): CA 56.700 56.700 57.281 -0.581 RESID 72 (E): CB 27.300 27.300 28.492 -1.192 RESID 72 (E): H 8.940 8.940 9.364 -0.424 RESID 73 (G): N 105.200 105.200 103.628 1.572 RESID 73 (G): C 174.100 174.100 173.967 0.133 RESID 73 (G): CA 45.600 45.600 44.866 0.734 RESID 73 (G): H 8.350 8.350 8.158 0.192 RESID 74 (N): N 121.000 121.000 119.970 1.030 RESID 74 (N): HA 4.760 4.760 4.986 -0.226 RESID 74 (N): C 174.000 174.000 173.362 0.638 RESID 74 (N): CA 50.900 50.900 52.523 -1.623 RESID 74 (N): CB 39.700 39.700 40.121 -0.421 RESID 74 (N): H 7.740 7.740 7.943 -0.203 RESID 75 (K): N 121.400 121.400 121.307 0.093 RESID 75 (K): HA 4.470 4.470 4.572 -0.102 RESID 75 (K): C 176.900 176.900 174.889 2.011 RESID 75 (K): CA 55.300 55.300 55.567 -0.267 RESID 75 (K): CB 31.900 31.900 32.555 -0.655 RESID 75 (K): H 8.380 8.380 8.486 -0.106 RESID 76 (L): N 127.400 127.400 123.586 3.814 RESID 76 (L): HA 4.430 4.430 4.466 -0.036 RESID 76 (L): C 177.600 177.600 174.775 2.825 RESID 76 (L): CA 55.300 55.300 54.884 0.416 RESID 76 (L): CB 43.100 43.100 44.076 -0.976 RESID 76 (L): H 8.950 8.950 7.953 0.997 RESID 77 (R): N 121.800 121.800 124.052 -2.252 RESID 77 (R): HA 4.900 4.900 4.747 0.153 RESID 77 (R): C 174.700 174.700 174.056 0.644 RESID 77 (R): CA 54.000 54.000 55.894 -1.894 RESID 77 (R): CB 32.300 32.300 31.957 0.343 RESID 77 (R): H 7.530 7.530 8.232 -0.702 RESID 78 (V): N 127.000 127.000 126.053 0.947 RESID 78 (V): HA 5.280 5.280 4.232 1.048 RESID 78 (V): C 174.200 174.200 174.549 -0.349 RESID 78 (V): CA 61.200 61.200 61.569 -0.369 RESID 78 (V): CB 33.400 33.400 33.817 -0.417 RESID 78 (V): H 9.660 9.660 8.584 1.076 RESID 79 (E): N 121.900 121.900 128.318 -6.418 RESID 79 (E): HA 4.710 4.710 4.496 0.214 RESID 79 (E): C 174.600 174.600 173.908 0.692 RESID 79 (E): CA 53.900 53.900 55.817 -1.917 RESID 79 (E): CB 34.400 34.400 33.760 0.640 RESID 79 (E): H 8.980 8.980 8.297 0.683 RESID 80 (V): N 121.300 121.300 123.087 -1.787 RESID 80 (V): HA 4.370 4.370 4.303 0.067 RESID 80 (V): CA 61.000 61.000 58.264 2.736 RESID 80 (V): CB 32.100 32.100 34.695 -2.595 RESID 80 (V): H 8.410 8.410 8.347 0.063 RESID 81 (P): HA 4.260 4.260 4.679 -0.419 RESID 81 (P): C 176.100 176.100 176.033 0.067 RESID 81 (P): CA 63.100 63.100 62.903 0.197 RESID 81 (P): CB 32.100 32.100 29.866 2.234 RESID 82 (F): N 122.200 122.200 121.285 0.915 RESID 82 (F): HA 4.290 4.290 4.408 -0.118 RESID 82 (F): C 175.300 175.300 175.926 -0.626 RESID 82 (F): CA 58.100 58.100 56.739 1.361 RESID 82 (F): CB 39.400 39.400 38.946 0.454 RESID 82 (F): H 8.150 8.150 7.842 0.308 RESID 83 (N): N 120.800 120.800 115.115 5.685 RESID 83 (N): HA 4.440 4.440 4.435 0.005 RESID 83 (N): C 174.100 174.100 174.684 -0.584 RESID 83 (N): CA 52.700 52.700 53.773 -1.073 RESID 83 (N): CB 38.700 38.700 37.839 0.861 RESID 83 (N): H 8.110 8.110 8.033 0.077 RESID 84 (A): N 123.700 123.700 120.181 3.519 RESID 84 (A): HA 4.080 4.080 4.086 -0.006 RESID 84 (A): C 177.100 177.100 176.492 0.608 RESID 84 (A): CA 52.400 52.400 52.942 -0.542 RESID 84 (A): CB 19.100 19.100 19.325 -0.225 RESID 84 (A): H 8.020 8.020 8.257 -0.237 RESID 85 (R): N 120.200 120.200 121.252 -1.052 RESID 85 (R): HA 4.150 4.150 4.558 -0.408 RESID 85 (R): C 175.200 175.200 175.586 -0.386 RESID 85 (R): CA 56.000 56.000 55.146 0.854 RESID 85 (R): CB 30.800 30.800 31.814 -1.014 RESID 85 (R): H 8.040 8.040 8.463 -0.423 N HA C CA CB H RESID 1 (M): -0.958 -0.233 0.549 0.115 -0.974 -0.188 RESID 2 (V): 1.862 -0.447 1.083 -0.370 0.113 0.075 RESID 3 (I): 2.598 -0.416 -0.366 0.251 -2.656 0.619 RESID 4 (R): 2.167 -0.230 0.160 -0.624 0.517 -0.215 RESID 5 (E): 4.800 -0.272 1.222 1.309 -1.257 0.673 RESID 6 (S): -3.239 0.213 -0.172 0.086 0.159 -0.138 RESID 7 (V): -5.901 0.222 -0.529 -0.838 0.412 -0.248 RESID 8 (S): -7.551 -0.399 -1.161 -0.970 -0.083 -0.096 RESID 9 (R): -2.134 0.011 -0.001 -0.716 -1.753 -0.663 RESID 10 (I): -6.000 0.831 -0.844 -0.367 0.470 0.115 RESID 11 (Y): -2.238 -0.146 -0.243 0.351 -1.578 0.846 RESID 12 (V): 3.421 0.420 0.299 -0.555 -1.707 1.117 RESID 13 (G): 1.886 ----- -0.527 -0.107 ----- 0.733 RESID 14 (N): -2.193 0.362 1.154 -0.210 0.930 0.683 RESID 15 (L): -5.075 0.609 ----- 2.436 -1.272 -0.254 RESID 16 (P): ----- -0.544 -6.216 0.622 -0.793 ----- RESID 17 (S): 0.501 0.073 -0.095 0.609 1.841 -0.017 RESID 18 (H): -0.202 0.117 -0.164 -2.670 -1.165 0.542 RESID 19 (V): 1.341 -0.208 -1.035 1.694 -1.392 -0.677 RESID 20 (S): -1.890 0.033 0.073 -1.217 1.252 0.945 RESID 21 (S): -0.334 -0.197 -0.329 1.144 3.853 0.115 RESID 22 (R): -0.824 -0.129 0.069 -0.079 -0.230 0.289 RESID 23 (D): -1.079 -0.126 0.431 0.269 0.568 -0.325 RESID 24 (V): -0.217 -0.434 -0.066 -0.513 -0.448 -1.182 RESID 25 (E): 1.189 -0.435 -0.334 0.492 0.310 0.628 RESID 26 (N): -2.290 -0.122 -0.369 -0.398 -0.597 0.439 RESID 27 (E): -1.393 -0.022 -2.378 -1.286 -0.243 -0.897 RESID 28 (F): -4.706 0.048 -1.647 -0.913 1.839 -0.727 RESID 29 (R): 2.094 0.060 -0.662 -0.753 -0.918 -0.104 RESID 30 (K): -1.241 -0.342 -1.560 -0.520 -0.882 -0.018 RESID 31 (Y): -2.126 -0.337 -2.211 -0.225 -1.808 -0.667 RESID 32 (G): 0.237 ----- 4.510 -0.465 ----- -0.863 RESID 33 (N): -5.729 -0.191 0.883 1.504 0.631 -0.159 RESID 34 (I): 2.796 0.314 -0.012 -0.627 1.945 0.456 RESID 35 (L): -1.065 -0.239 0.722 -0.137 -0.513 -0.137 RESID 36 (K): -1.789 -0.350 -0.246 0.510 0.983 -0.351 RESID 37 (C): 6.097 -0.932 -1.377 0.830 -4.646 0.155 RESID 38 (D): 6.030 0.101 -0.408 -1.112 -0.969 -0.332 RESID 39 (V): 4.021 -0.548 -0.244 0.190 0.094 -0.104 RESID 40 (K): 5.200 -0.588 -0.887 -0.814 -0.655 -0.451 RESID 41 (K): -3.514 -0.534 2.261 -0.092 -0.692 -0.478 RESID 42 (T): -0.402 -0.013 0.386 -0.539 1.784 0.057 RESID 43 (V): -1.618 0.014 -0.368 0.276 0.392 0.187 RESID 44 (S): -0.848 0.005 -0.322 -0.255 0.191 -0.627 RESID 45 (G): 1.479 ----- -0.527 0.248 ----- 0.037 RESID 46 (A): 0.849 0.114 0.562 -0.346 -0.149 -0.241 RESID 47 (A): -0.619 -0.195 1.085 0.760 -0.670 0.423 RESID 48 (F): 1.581 -0.108 -2.751 -1.300 -2.615 -0.623 RESID 49 (A): -4.548 0.389 -0.054 -1.936 3.518 0.926 RESID 50 (F): -5.493 0.122 1.745 -0.370 -1.246 0.031 RESID 51 (I): 1.311 -0.400 -0.639 -0.120 -1.368 -0.276 RESID 52 (E): 0.765 -0.274 0.024 -0.926 -0.794 -0.571 RESID 53 (F): 0.974 -0.422 -0.166 1.628 -2.660 -0.485 RESID 54 (E): -0.345 -0.285 -1.032 1.092 0.516 -0.052 RESID 55 (D): -1.190 0.033 1.042 -0.955 1.248 0.840 RESID 56 (A): 3.137 1.177 1.619 0.794 0.429 0.352 RESID 57 (R): 1.525 -0.131 0.748 0.472 0.613 0.512 RESID 58 (D): 2.011 -0.407 -0.872 -0.400 -0.685 -1.452 RESID 59 (A): -1.715 -1.693 -1.241 0.166 -0.437 -1.051 RESID 60 (A): -4.162 -0.337 1.709 -0.668 -0.663 -1.255 RESID 61 (D): 2.128 -0.225 -1.355 -0.025 -0.259 -0.705 RESID 62 (A): 0.241 -1.766 0.030 0.490 0.387 -0.050 RESID 63 (I): -2.562 -0.971 -0.025 2.964 0.676 -0.735 RESID 64 (K): -2.890 -0.224 0.558 -0.014 1.084 -1.017 RESID 65 (E): -4.316 -0.102 0.934 0.139 1.999 -0.118 RESID 66 (K): -3.534 -0.124 1.277 -0.451 0.748 0.380 RESID 67 (D): -2.000 -0.262 0.058 4.069 0.213 0.103 RESID 68 (G): 8.091 ----- -0.962 1.181 ----- -0.139 RESID 69 (C): -0.050 -0.451 -1.757 0.203 -0.168 -0.288 RESID 70 (D): -2.799 0.194 1.595 0.937 -0.474 -0.066 RESID 71 (F): 7.669 -0.550 -1.778 0.122 -0.099 1.756 RESID 72 (E): 4.583 -0.623 -0.623 -0.581 -1.192 -0.424 RESID 73 (G): 1.572 ----- 0.133 0.734 ----- 0.192 RESID 74 (N): 1.030 -0.226 0.638 -1.623 -0.421 -0.203 RESID 75 (K): 0.093 -0.102 2.011 -0.267 -0.655 -0.106 RESID 76 (L): 3.814 -0.036 2.825 0.416 -0.976 0.997 RESID 77 (R): -2.252 0.153 0.644 -1.894 0.343 -0.702 RESID 78 (V): 0.947 1.048 -0.349 -0.369 -0.417 1.076 RESID 79 (E): -6.418 0.214 0.692 -1.917 0.640 0.683 RESID 80 (V): -1.787 0.067 ----- 2.736 -2.595 0.063 RESID 81 (P): ----- -0.419 0.067 0.197 2.234 ----- RESID 82 (F): 0.915 -0.118 -0.626 1.361 0.454 0.308 RESID 83 (N): 5.685 0.005 -0.584 -1.073 0.861 0.077 RESID 84 (A): 3.519 -0.006 0.608 -0.542 -0.225 -0.237 RESID 85 (R): -1.052 -0.408 -0.386 0.854 -1.014 -0.423 DATA CS_STAT_INFO N RMS: 3.256 ppm Count: 83 Average Difference: 0.170 +/- 3.271 ppm DATA CS_STAT_INFO HA RMS: 0.459 ppm Count: 91 Average Difference: 0.123 +/- 0.445 ppm DATA CS_STAT_INFO C RMS: 1.321 ppm Count: 84 Average Difference: 0.071 +/- 1.327 ppm DATA CS_STAT_INFO CA RMS: 1.079 ppm Count: 86 Average Difference: -0.002 +/- 1.085 ppm DATA CS_STAT_INFO CB RMS: 1.370 ppm Count: 81 Average Difference: 0.190 +/- 1.365 ppm DATA CS_STAT_INFO HN RMS: 0.595 ppm Count: 83 Average Difference: 0.045 +/- 0.597 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 0 (H): HA 4.590 4.590 4.766 -0.176 RESID 0 (H): C 174.000 174.000 174.704 -0.704 RESID 0 (H): CA 55.300 55.300 56.063 -0.763 RESID 0 (H): CB 29.300 29.300 30.121 -0.821 RESID 1 (M): N 122.400 122.400 119.511 2.889 RESID 1 (M): HA 4.340 4.340 4.656 -0.316 RESID 1 (M): C 175.600 175.600 174.183 1.417 RESID 1 (M): CA 55.600 55.600 54.908 0.692 RESID 1 (M): CB 32.800 32.800 35.090 -2.290 RESID 1 (M): H 8.310 8.310 8.450 -0.140 RESID 2 (V): N 123.200 123.200 119.523 3.677 RESID 2 (V): HA 3.960 3.960 4.523 -0.563 RESID 2 (V): C 175.600 175.600 174.401 1.199 RESID 2 (V): CA 62.300 62.300 62.136 0.164 RESID 2 (V): CB 32.300 32.300 33.979 -1.679 RESID 2 (V): H 8.180 8.180 8.373 -0.193 RESID 3 (I): N 126.200 126.200 125.797 0.403 RESID 3 (I): HA 4.050 4.050 4.232 -0.182 RESID 3 (I): C 175.800 175.800 175.321 0.479 RESID 3 (I): CA 60.700 60.700 61.331 -0.631 RESID 3 (I): CB 38.300 38.300 39.359 -1.059 RESID 3 (I): H 8.230 8.230 8.432 -0.202 RESID 4 (R): N 126.100 126.100 119.405 6.695 RESID 4 (R): HA 4.180 4.180 4.378 -0.198 RESID 4 (R): C 175.900 175.900 174.651 1.249 RESID 4 (R): CA 56.000 56.000 56.248 -0.248 RESID 4 (R): CB 30.700 30.700 32.226 -1.526 RESID 4 (R): H 8.360 8.360 7.824 0.536 RESID 5 (E): N 122.200 122.200 119.833 2.367 RESID 5 (E): HA 4.140 4.140 3.994 0.146 RESID 5 (E): C 176.100 176.100 175.009 1.091 RESID 5 (E): CA 56.600 56.600 57.136 -0.536 RESID 5 (E): CB 30.300 30.300 28.794 1.506 RESID 5 (E): H 8.400 8.400 8.651 -0.251 RESID 6 (S): N 116.200 116.200 112.824 3.376 RESID 6 (S): HA 4.350 4.350 4.209 0.141 RESID 6 (S): C 174.300 174.300 173.406 0.894 RESID 6 (S): CA 58.200 58.200 58.342 -0.141 RESID 6 (S): CB 63.800 63.800 63.499 0.301 RESID 6 (S): H 8.270 8.270 7.915 0.355 RESID 7 (V): N 119.800 119.800 122.405 -2.605 RESID 7 (V): HA 4.300 4.300 4.315 -0.015 RESID 7 (V): C 175.500 175.500 176.022 -0.522 RESID 7 (V): CA 61.700 61.700 61.196 0.505 RESID 7 (V): CB 32.800 32.800 31.834 0.966 RESID 7 (V): H 7.840 7.840 8.467 -0.627 RESID 8 (S): N 117.800 117.800 116.969 0.831 RESID 8 (S): HA 4.240 4.240 4.222 0.018 RESID 8 (S): C 172.500 172.500 173.506 -1.006 RESID 8 (S): CA 58.500 58.500 58.679 -0.179 RESID 8 (S): CB 63.600 63.600 62.960 0.640 RESID 8 (S): H 8.530 8.530 7.886 0.644 RESID 9 (R): N 123.000 123.000 121.996 1.004 RESID 9 (R): HA 5.500 5.500 4.838 0.662 RESID 9 (R): C 175.000 175.000 174.972 0.028 RESID 9 (R): CA 54.300 54.300 54.324 -0.024 RESID 9 (R): CB 33.400 33.400 33.339 0.061 RESID 9 (R): H 7.350 7.350 8.147 -0.797 RESID 10 (I): N 114.000 114.000 122.315 -8.315 RESID 10 (I): HA 4.820 4.820 3.983 0.837 RESID 10 (I): C 173.000 173.000 174.616 -1.616 RESID 10 (I): CA 59.400 59.400 61.960 -2.560 RESID 10 (I): CB 40.900 40.900 38.589 2.311 RESID 10 (I): H 8.830 8.830 8.145 0.685 RESID 11 (Y): N 123.400 123.400 128.274 -4.874 RESID 11 (Y): HA 4.930 4.930 4.977 -0.047 RESID 11 (Y): C 173.000 173.000 173.254 -0.254 RESID 11 (Y): CA 56.000 56.000 55.636 0.364 RESID 11 (Y): CB 40.900 40.900 42.120 -1.220 RESID 11 (Y): H 8.690 8.690 8.087 0.603 RESID 12 (V): N 126.300 126.300 125.019 1.281 RESID 12 (V): HA 4.560 4.560 4.567 -0.007 RESID 12 (V): C 174.100 174.100 173.349 0.751 RESID 12 (V): CA 60.200 60.200 59.166 1.034 RESID 12 (V): CB 33.400 33.400 35.769 -2.369 RESID 12 (V): H 8.370 8.370 7.227 1.143 RESID 13 (G): N 113.000 113.000 114.130 -1.130 RESID 13 (G): C 173.100 173.100 173.199 -0.099 RESID 13 (G): CA 43.300 43.300 43.568 -0.268 RESID 13 (G): H 9.350 9.350 8.658 0.692 RESID 14 (N): N 113.900 113.900 117.642 -3.742 RESID 14 (N): HA 4.280 4.280 3.920 0.360 RESID 14 (N): C 175.800 175.800 174.748 1.052 RESID 14 (N): CA 53.600 53.600 53.986 -0.386 RESID 14 (N): CB 37.700 37.700 36.800 0.900 RESID 14 (N): H 8.800 8.800 7.867 0.933 RESID 15 (L): N 115.800 115.800 114.830 0.970 RESID 15 (L): HA 4.990 4.990 4.555 0.435 RESID 15 (L): CA 55.600 55.600 53.610 1.990 RESID 15 (L): CB 41.600 41.600 41.588 0.012 RESID 15 (L): H 7.150 7.150 7.177 -0.027 RESID 16 (P): HA 4.070 4.070 4.562 -0.492 RESID 16 (P): C 171.500 171.500 177.231 -5.731 RESID 16 (P): CA 62.500 62.500 63.192 -0.692 RESID 16 (P): CB 32.000 32.000 31.793 0.207 RESID 17 (S): N 115.200 115.200 118.685 -3.485 RESID 17 (S): HA 4.300 4.300 4.188 0.112 RESID 17 (S): C 174.200 174.200 173.700 0.500 RESID 17 (S): CA 58.200 58.200 60.146 -1.946 RESID 17 (S): CB 63.900 63.900 62.350 1.550 RESID 17 (S): H 8.470 8.470 8.651 -0.181 RESID 18 (H): N 120.800 120.800 119.589 1.211 RESID 18 (H): HA 4.550 4.550 4.720 -0.170 RESID 18 (H): C 175.100 175.100 173.940 1.160 RESID 18 (H): CA 55.500 55.500 54.483 1.017 RESID 18 (H): CB 29.300 29.300 29.028 0.272 RESID 18 (H): H 8.540 8.540 8.022 0.518 RESID 19 (V): N 115.700 115.700 122.524 -6.824 RESID 19 (V): HA 4.260 4.260 3.815 0.445 RESID 19 (V): C 174.000 174.000 175.758 -1.758 RESID 19 (V): CA 61.900 61.900 63.145 -1.245 RESID 19 (V): CB 32.600 32.600 32.644 -0.044 RESID 19 (V): H 6.650 6.650 8.054 -1.404 RESID 20 (S): N 118.800 118.800 123.487 -4.687 RESID 20 (S): HA 4.710 4.710 4.595 0.115 RESID 20 (S): C 175.900 175.900 175.762 0.138 RESID 20 (S): CA 55.800 55.800 58.399 -2.599 RESID 20 (S): CB 66.600 66.600 64.103 2.497 RESID 20 (S): H 8.930 8.930 8.600 0.330 RESID 21 (S): N 117.100 117.100 120.655 -3.555 RESID 21 (S): HA 3.880 3.880 4.146 -0.266 RESID 21 (S): C 176.200 176.200 176.448 -0.248 RESID 21 (S): CA 62.300 62.300 61.928 0.372 RESID 21 (S): CB 66.800 66.800 63.239 3.561 RESID 21 (S): H 9.080 9.080 9.084 -0.004 RESID 22 (R): N 121.200 121.200 120.355 0.845 RESID 22 (R): HA 3.990 3.990 4.187 -0.197 RESID 22 (R): C 177.900 177.900 178.354 -0.454 RESID 22 (R): CA 58.700 58.700 59.228 -0.528 RESID 22 (R): CB 29.600 29.600 29.763 -0.163 RESID 22 (R): H 7.940 7.940 8.488 -0.548 RESID 23 (D): N 118.800 118.800 120.343 -1.543 RESID 23 (D): HA 4.390 4.390 4.522 -0.132 RESID 23 (D): C 179.200 179.200 178.462 0.738 RESID 23 (D): CA 57.300 57.300 57.081 0.219 RESID 23 (D): CB 41.000 41.000 40.596 0.404 RESID 23 (D): H 7.480 7.480 7.876 -0.396 RESID 24 (V): N 119.500 119.500 117.558 1.942 RESID 24 (V): HA 3.370 3.370 3.679 -0.309 RESID 24 (V): C 177.500 177.500 177.523 -0.023 RESID 24 (V): CA 66.900 66.900 65.950 0.951 RESID 24 (V): CB 31.400 31.400 31.417 -0.017 RESID 24 (V): H 7.450 7.450 7.604 -0.154 RESID 25 (E): N 121.400 121.400 120.973 0.427 RESID 25 (E): HA 3.570 3.570 3.998 -0.428 RESID 25 (E): C 178.400 178.400 178.749 -0.349 RESID 25 (E): CA 60.600 60.600 60.189 0.411 RESID 25 (E): CB 29.600 29.600 29.442 0.159 RESID 25 (E): H 8.580 8.580 8.657 -0.077 RESID 26 (N): N 114.800 114.800 116.132 -1.332 RESID 26 (N): HA 4.320 4.320 4.524 -0.204 RESID 26 (N): C 177.400 177.400 177.592 -0.192 RESID 26 (N): CA 55.900 55.900 55.539 0.360 RESID 26 (N): CB 37.900 37.900 38.473 -0.573 RESID 26 (N): H 8.180 8.180 7.835 0.345 RESID 27 (E): N 118.900 118.900 120.647 -1.747 RESID 27 (E): HA 4.140 4.140 4.098 0.042 RESID 27 (E): C 176.400 176.400 178.824 -2.424 RESID 27 (E): CA 57.400 57.400 58.826 -1.426 RESID 27 (E): CB 29.400 29.400 29.668 -0.268 RESID 27 (E): H 7.340 7.340 7.898 -0.558 RESID 28 (F): N 114.100 114.100 118.063 -3.963 RESID 28 (F): HA 4.550 4.550 4.557 -0.007 RESID 28 (F): C 176.300 176.300 178.230 -1.930 RESID 28 (F): CA 60.000 60.000 59.521 0.479 RESID 28 (F): CB 40.800 40.800 38.458 2.342 RESID 28 (F): H 7.660 7.660 8.343 -0.683 RESID 29 (R): N 121.700 121.700 120.364 1.336 RESID 29 (R): HA 4.410 4.410 4.222 0.188 RESID 29 (R): C 177.100 177.100 177.318 -0.218 RESID 29 (R): CA 58.200 58.200 58.678 -0.478 RESID 29 (R): CB 29.300 29.300 29.856 -0.556 RESID 29 (R): H 8.120 8.120 7.901 0.219 RESID 30 (K): N 117.200 117.200 118.742 -1.542 RESID 30 (K): HA 3.830 3.830 4.085 -0.255 RESID 30 (K): C 177.100 177.100 178.141 -1.041 RESID 30 (K): CA 57.800 57.800 58.755 -0.955 RESID 30 (K): CB 31.100 31.100 32.632 -1.532 RESID 30 (K): H 7.630 7.630 7.634 -0.004 RESID 31 (Y): N 117.100 117.100 116.099 1.001 RESID 31 (Y): HA 4.150 4.150 4.555 -0.405 RESID 31 (Y): C 174.400 174.400 176.137 -1.737 RESID 31 (Y): CA 59.900 59.900 58.623 1.277 RESID 31 (Y): CB 37.900 37.900 40.140 -2.240 RESID 31 (Y): H 7.410 7.410 8.079 -0.669 RESID 32 (G): N 104.100 104.100 103.958 0.142 RESID 32 (G): C 177.000 177.000 172.585 4.415 RESID 32 (G): CA 44.500 44.500 45.137 -0.637 RESID 32 (G): H 7.240 7.240 7.470 -0.230 RESID 33 (N): N 115.300 115.300 120.933 -5.633 RESID 33 (N): HA 4.440 4.440 4.592 -0.152 RESID 33 (N): C 175.500 175.500 175.428 0.072 RESID 33 (N): CA 54.300 54.300 53.217 1.083 RESID 33 (N): CB 38.400 38.400 37.620 0.780 RESID 33 (N): H 8.460 8.460 8.931 -0.471 RESID 34 (I): N 126.700 126.700 123.680 3.020 RESID 34 (I): HA 3.790 3.790 3.974 -0.184 RESID 34 (I): C 175.600 175.600 176.091 -0.491 RESID 34 (I): CA 61.300 61.300 62.288 -0.988 RESID 34 (I): CB 40.000 40.000 38.321 1.679 RESID 34 (I): H 8.050 8.050 7.826 0.224 RESID 35 (L): N 127.400 127.400 129.048 -1.648 RESID 35 (L): HA 4.160 4.160 4.378 -0.218 RESID 35 (L): C 177.200 177.200 176.711 0.489 RESID 35 (L): CA 55.500 55.500 56.040 -0.540 RESID 35 (L): CB 42.700 42.700 42.962 -0.262 RESID 35 (L): H 8.780 8.780 8.915 -0.135 RESID 36 (K): N 117.000 117.000 117.623 -0.623 RESID 36 (K): HA 4.240 4.240 4.602 -0.362 RESID 36 (K): C 173.600 173.600 173.937 -0.337 RESID 36 (K): CA 55.900 55.900 55.620 0.280 RESID 36 (K): CB 36.600 36.600 35.474 1.126 RESID 36 (K): H 7.110 7.110 7.687 -0.577 RESID 37 (C): N 125.400 125.400 120.150 5.250 RESID 37 (C): HA 4.700 4.700 5.832 -1.132 RESID 37 (C): C 171.600 171.600 172.945 -1.345 RESID 37 (C): CA 57.900 57.900 56.652 1.248 RESID 37 (C): CB 27.100 27.100 31.850 -4.750 RESID 37 (C): H 8.610 8.610 8.633 -0.023 RESID 38 (D): N 128.200 128.200 121.308 6.892 RESID 38 (D): HA 4.950 4.950 5.189 -0.239 RESID 38 (D): C 174.300 174.300 174.439 -0.139 RESID 38 (D): CA 53.200 53.200 53.979 -0.779 RESID 38 (D): CB 44.300 44.300 45.992 -1.692 RESID 38 (D): H 8.290 8.290 8.517 -0.227 RESID 39 (V): N 123.500 123.500 119.681 3.819 RESID 39 (V): HA 4.300 4.300 4.924 -0.624 RESID 39 (V): C 175.000 175.000 175.376 -0.376 RESID 39 (V): CA 61.700 61.700 61.070 0.630 RESID 39 (V): CB 33.100 33.100 34.119 -1.019 RESID 39 (V): H 8.380 8.380 8.699 -0.319 RESID 40 (K): N 129.100 129.100 125.633 3.467 RESID 40 (K): HA 4.320 4.320 4.955 -0.635 RESID 40 (K): C 173.700 173.700 174.568 -0.868 RESID 40 (K): CA 53.900 53.900 54.375 -0.475 RESID 40 (K): CB 35.500 35.500 35.964 -0.464 RESID 40 (K): H 8.680 8.680 9.233 -0.553 RESID 41 (K): N 117.300 117.300 121.090 -3.790 RESID 41 (K): HA 4.980 4.980 5.530 -0.550 RESID 41 (K): C 177.800 177.800 175.691 2.109 RESID 41 (K): CA 54.600 54.600 54.638 -0.038 RESID 41 (K): CB 35.000 35.000 35.590 -0.590 RESID 41 (K): H 7.900 7.900 8.396 -0.496 RESID 42 (T): N 113.200 113.200 113.610 -0.410 RESID 42 (T): HA 4.680 4.680 4.742 -0.062 RESID 42 (T): C 176.900 176.900 176.488 0.412 RESID 42 (T): CA 60.200 60.200 60.674 -0.474 RESID 42 (T): CB 71.600 71.600 69.798 1.802 RESID 42 (T): H 8.730 8.730 8.593 0.137 RESID 43 (V): N 120.000 120.000 118.372 1.628 RESID 43 (V): HA 3.920 3.920 4.006 -0.086 RESID 43 (V): C 177.000 177.000 176.815 0.185 RESID 43 (V): CA 64.700 64.700 64.479 0.221 RESID 43 (V): CB 31.800 31.800 31.591 0.209 RESID 43 (V): H 8.730 8.730 8.483 0.247 RESID 44 (S): N 113.400 113.400 115.715 -2.315 RESID 44 (S): HA 4.360 4.360 4.376 -0.016 RESID 44 (S): C 174.800 174.800 175.439 -0.639 RESID 44 (S): CA 58.400 58.400 58.473 -0.073 RESID 44 (S): CB 63.500 63.500 63.296 0.204 RESID 44 (S): H 7.760 7.760 8.016 -0.256 RESID 45 (G): N 110.200 110.200 108.863 1.337 RESID 45 (G): C 173.500 173.500 173.968 -0.468 RESID 45 (G): CA 45.300 45.300 45.069 0.231 RESID 45 (G): H 7.820 7.820 7.776 0.044 RESID 46 (A): N 123.900 123.900 123.021 0.879 RESID 46 (A): HA 4.390 4.390 4.359 0.031 RESID 46 (A): C 176.100 176.100 175.587 0.513 RESID 46 (A): CA 51.900 51.900 51.729 0.171 RESID 46 (A): CB 19.800 19.800 19.960 -0.160 RESID 46 (A): H 7.440 7.440 7.515 -0.075 RESID 47 (A): N 123.100 123.100 124.569 -1.469 RESID 47 (A): HA 5.200 5.200 5.249 -0.049 RESID 47 (A): C 176.100 176.100 175.555 0.545 RESID 47 (A): CA 50.900 50.900 50.238 0.662 RESID 47 (A): CB 21.900 21.900 21.742 0.158 RESID 47 (A): H 8.350 8.350 8.000 0.350 RESID 48 (F): N 118.700 118.700 119.601 -0.901 RESID 48 (F): HA 5.030 5.030 5.299 -0.269 RESID 48 (F): C 171.600 171.600 174.118 -2.518 RESID 48 (F): CA 55.700 55.700 56.831 -1.131 RESID 48 (F): CB 41.200 41.200 43.605 -2.405 RESID 48 (F): H 8.550 8.550 9.006 -0.456 RESID 49 (A): N 120.400 120.400 124.684 -4.284 RESID 49 (A): HA 5.330 5.330 5.420 -0.090 RESID 49 (A): C 175.500 175.500 175.173 0.327 RESID 49 (A): CA 49.300 49.300 50.060 -0.760 RESID 49 (A): CB 23.700 23.700 22.188 1.512 RESID 49 (A): H 9.240 9.240 8.217 1.023 RESID 50 (F): N 115.000 115.000 119.014 -4.014 RESID 50 (F): HA 5.600 5.600 5.672 -0.072 RESID 50 (F): C 176.000 176.000 174.417 1.583 RESID 50 (F): CA 56.500 56.500 56.358 0.142 RESID 50 (F): CB 42.200 42.200 43.375 -1.175 RESID 50 (F): H 7.920 7.920 8.811 -0.891 RESID 51 (I): N 123.000 123.000 122.128 0.872 RESID 51 (I): HA 4.450 4.450 4.661 -0.211 RESID 51 (I): C 173.700 173.700 174.320 -0.620 RESID 51 (I): CA 60.200 60.200 60.712 -0.512 RESID 51 (I): CB 40.700 40.700 40.722 -0.022 RESID 51 (I): H 8.490 8.490 8.898 -0.408 RESID 52 (E): N 126.600 126.600 127.133 -0.533 RESID 52 (E): HA 4.770 4.770 4.753 0.017 RESID 52 (E): C 175.300 175.300 175.501 -0.201 RESID 52 (E): CA 54.700 54.700 55.997 -1.297 RESID 52 (E): CB 31.500 31.500 31.543 -0.043 RESID 52 (E): H 8.610 8.610 9.017 -0.407 RESID 53 (F): N 126.100 126.100 125.700 0.400 RESID 53 (F): HA 4.800 4.800 4.754 0.046 RESID 53 (F): C 175.400 175.400 175.001 0.399 RESID 53 (F): CA 58.200 58.200 56.035 2.166 RESID 53 (F): CB 40.900 40.900 40.309 0.591 RESID 53 (F): H 8.800 8.800 8.963 -0.163 RESID 54 (E): N 120.700 120.700 120.785 -0.085 RESID 54 (E): HA 3.930 3.930 4.206 -0.276 RESID 54 (E): C 175.300 175.300 175.839 -0.539 RESID 54 (E): CA 59.100 59.100 58.249 0.851 RESID 54 (E): CB 30.800 30.800 30.645 0.155 RESID 54 (E): H 8.160 8.160 8.670 -0.510 RESID 55 (D): N 117.900 117.900 117.701 0.199 RESID 55 (D): HA 4.920 4.920 4.797 0.123 RESID 55 (D): C 176.400 176.400 175.477 0.923 RESID 55 (D): CA 52.400 52.400 53.025 -0.625 RESID 55 (D): CB 44.400 44.400 42.022 2.378 RESID 55 (D): H 8.740 8.740 8.003 0.737 RESID 56 (A): N 128.900 128.900 126.666 2.234 RESID 56 (A): HA 3.830 3.830 4.343 -0.513 RESID 56 (A): C 179.800 179.800 179.669 0.131 RESID 56 (A): CA 55.200 55.200 55.187 0.013 RESID 56 (A): CB 18.900 18.900 19.161 -0.261 RESID 56 (A): H 8.800 8.800 8.915 -0.115 RESID 57 (R): N 119.200 119.200 117.913 1.287 RESID 57 (R): HA 3.890 3.890 4.114 -0.224 RESID 57 (R): C 178.000 178.000 178.455 -0.455 RESID 57 (R): CA 58.900 58.900 59.339 -0.439 RESID 57 (R): CB 29.300 29.300 29.493 -0.193 RESID 57 (R): H 8.950 8.950 8.496 0.454 RESID 58 (D): N 120.900 120.900 118.081 2.819 RESID 58 (D): HA 4.090 4.090 4.542 -0.452 RESID 58 (D): C 176.700 176.700 177.802 -1.102 RESID 58 (D): CA 56.500 56.500 56.424 0.076 RESID 58 (D): CB 39.900 39.900 40.665 -0.765 RESID 58 (D): H 7.020 7.020 8.026 -1.006 RESID 59 (A): N 119.700 119.700 122.263 -2.563 RESID 59 (A): HA 3.080 3.080 4.227 -1.147 RESID 59 (A): C 178.100 178.100 179.606 -1.506 RESID 59 (A): CA 54.300 54.300 55.053 -0.753 RESID 59 (A): CB 18.400 18.400 18.933 -0.533 RESID 59 (A): H 6.440 6.440 7.782 -1.342 RESID 60 (A): N 117.600 117.600 120.353 -2.753 RESID 60 (A): HA 3.830 3.830 4.087 -0.257 RESID 60 (A): C 180.900 180.900 179.138 1.762 RESID 60 (A): CA 54.900 54.900 55.347 -0.447 RESID 60 (A): CB 17.700 17.700 18.300 -0.600 RESID 60 (A): H 7.330 7.330 8.379 -1.049 RESID 61 (D): N 120.100 120.100 118.234 1.866 RESID 61 (D): HA 4.210 4.210 4.470 -0.260 RESID 61 (D): C 176.700 176.700 177.209 -0.509 RESID 61 (D): CA 57.100 57.100 56.607 0.493 RESID 61 (D): CB 40.100 40.100 40.312 -0.212 RESID 61 (D): H 7.590 7.590 8.030 -0.440 RESID 62 (A): N 122.200 122.200 121.146 1.054 RESID 62 (A): HA 2.420 2.420 4.223 -1.803 RESID 62 (A): C 179.300 179.300 179.756 -0.456 RESID 62 (A): CA 54.600 54.600 53.755 0.845 RESID 62 (A): CB 19.100 19.100 18.820 0.280 RESID 62 (A): H 7.440 7.440 7.402 0.038 RESID 63 (I): N 116.700 116.700 120.432 -3.732 RESID 63 (I): HA 3.240 3.240 4.206 -0.966 RESID 63 (I): C 177.800 177.800 177.640 0.160 RESID 63 (I): CA 65.600 65.600 63.297 2.303 RESID 63 (I): CB 38.900 38.900 38.051 0.849 RESID 63 (I): H 7.540 7.540 8.368 -0.828 RESID 64 (K): N 117.400 117.400 119.352 -1.952 RESID 64 (K): HA 3.900 3.900 4.159 -0.259 RESID 64 (K): C 178.900 178.900 177.437 1.463 RESID 64 (K): CA 58.800 58.800 58.407 0.393 RESID 64 (K): CB 32.600 32.600 31.425 1.175 RESID 64 (K): H 7.490 7.490 8.294 -0.804 RESID 65 (E): N 113.800 113.800 116.435 -2.635 RESID 65 (E): HA 4.160 4.160 4.427 -0.267 RESID 65 (E): C 178.300 178.300 177.279 1.021 RESID 65 (E): CA 58.300 58.300 57.525 0.775 RESID 65 (E): CB 30.700 30.700 29.455 1.245 RESID 65 (E): H 7.960 7.960 7.836 0.124 RESID 66 (K): N 114.700 114.700 118.484 -3.784 RESID 66 (K): HA 4.470 4.470 4.537 -0.067 RESID 66 (K): C 177.500 177.500 176.068 1.432 RESID 66 (K): CA 54.400 54.400 55.196 -0.796 RESID 66 (K): CB 33.000 33.000 32.328 0.673 RESID 66 (K): H 8.050 8.050 7.840 0.210 RESID 67 (D): N 118.800 118.800 119.576 -0.776 RESID 67 (D): HA 4.220 4.220 4.480 -0.260 RESID 67 (D): C 177.700 177.700 177.973 -0.273 RESID 67 (D): CA 58.400 58.400 54.358 4.042 RESID 67 (D): CB 41.400 41.400 41.104 0.296 RESID 67 (D): H 7.620 7.620 7.380 0.240 RESID 68 (G): N 115.600 115.600 108.018 7.582 RESID 68 (G): C 173.800 173.800 174.763 -0.963 RESID 68 (G): CA 45.900 45.900 44.893 1.007 RESID 68 (G): H 8.470 8.470 8.551 -0.081 RESID 69 (C): N 119.200 119.200 119.685 -0.485 RESID 69 (C): HA 4.160 4.160 4.718 -0.557 RESID 69 (C): C 172.600 172.600 173.763 -1.163 RESID 69 (C): CA 58.000 58.000 58.080 -0.080 RESID 69 (C): CB 28.700 28.700 29.067 -0.367 RESID 69 (C): H 7.890 7.890 8.008 -0.118 RESID 70 (D): N 122.200 122.200 124.035 -1.835 RESID 70 (D): HA 4.830 4.830 4.399 0.431 RESID 70 (D): C 176.400 176.400 174.069 2.331 RESID 70 (D): CA 54.700 54.700 53.457 1.243 RESID 70 (D): CB 42.700 42.700 44.020 -1.320 RESID 70 (D): H 8.360 8.360 8.786 -0.426 RESID 71 (F): N 127.600 127.600 120.148 7.452 RESID 71 (F): HA 4.600 4.600 5.317 -0.717 RESID 71 (F): C 173.600 173.600 175.414 -1.814 RESID 71 (F): CA 56.800 56.800 56.837 -0.037 RESID 71 (F): CB 40.700 40.700 41.005 -0.305 RESID 71 (F): H 9.390 9.390 7.611 1.779 RESID 72 (E): N 123.900 123.900 118.635 5.265 RESID 72 (E): HA 3.540 3.540 4.169 -0.629 RESID 72 (E): C 175.500 175.500 176.161 -0.661 RESID 72 (E): CA 56.700 56.700 57.213 -0.513 RESID 72 (E): CB 27.300 27.300 28.219 -0.919 RESID 72 (E): H 8.940 8.940 9.444 -0.504 RESID 73 (G): N 105.200 105.200 104.151 1.049 RESID 73 (G): C 174.100 174.100 173.755 0.345 RESID 73 (G): CA 45.600 45.600 45.167 0.433 RESID 73 (G): H 8.350 8.350 8.201 0.149 RESID 74 (N): N 121.000 121.000 119.079 1.921 RESID 74 (N): HA 4.760 4.760 5.003 -0.243 RESID 74 (N): C 174.000 174.000 173.619 0.381 RESID 74 (N): CA 50.900 50.900 52.431 -1.530 RESID 74 (N): CB 39.700 39.700 40.582 -0.882 RESID 74 (N): H 7.740 7.740 7.898 -0.158 RESID 75 (K): N 121.400 121.400 121.265 0.135 RESID 75 (K): HA 4.470 4.470 4.570 -0.100 RESID 75 (K): C 176.900 176.900 174.428 2.472 RESID 75 (K): CA 55.300 55.300 55.689 -0.389 RESID 75 (K): CB 31.900 31.900 32.023 -0.123 RESID 75 (K): H 8.380 8.380 8.660 -0.280 RESID 76 (L): N 127.400 127.400 121.292 6.108 RESID 76 (L): HA 4.430 4.430 4.535 -0.105 RESID 76 (L): C 177.600 177.600 174.143 3.457 RESID 76 (L): CA 55.300 55.300 54.986 0.314 RESID 76 (L): CB 43.100 43.100 45.128 -2.028 RESID 76 (L): H 8.950 8.950 8.292 0.658 RESID 77 (R): N 121.800 121.800 126.436 -4.636 RESID 77 (R): HA 4.900 4.900 4.755 0.145 RESID 77 (R): C 174.700 174.700 174.269 0.431 RESID 77 (R): CA 54.000 54.000 54.470 -0.470 RESID 77 (R): CB 32.300 32.300 31.245 1.055 RESID 77 (R): H 7.530 7.530 8.434 -0.904 RESID 78 (V): N 127.000 127.000 127.281 -0.281 RESID 78 (V): HA 5.280 5.280 4.071 1.209 RESID 78 (V): C 174.200 174.200 175.197 -0.997 RESID 78 (V): CA 61.200 61.200 63.288 -2.088 RESID 78 (V): CB 33.400 33.400 32.272 1.128 RESID 78 (V): H 9.660 9.660 8.723 0.937 RESID 79 (E): N 121.900 121.900 128.145 -6.245 RESID 79 (E): HA 4.710 4.710 4.591 0.119 RESID 79 (E): C 174.600 174.600 174.169 0.431 RESID 79 (E): CA 53.900 53.900 55.545 -1.645 RESID 79 (E): CB 34.400 34.400 34.273 0.127 RESID 79 (E): H 8.980 8.980 8.300 0.680 RESID 80 (V): N 121.300 121.300 124.981 -3.681 RESID 80 (V): HA 4.370 4.370 4.228 0.142 RESID 80 (V): CA 61.000 61.000 59.344 1.656 RESID 80 (V): CB 32.100 32.100 32.394 -0.294 RESID 80 (V): H 8.410 8.410 8.488 -0.078 RESID 81 (P): HA 4.260 4.260 4.432 -0.172 RESID 81 (P): C 176.100 176.100 176.930 -0.830 RESID 81 (P): CA 63.100 63.100 64.269 -1.169 RESID 81 (P): CB 32.100 32.100 32.103 -0.003 RESID 82 (F): N 122.200 122.200 115.437 6.763 RESID 82 (F): HA 4.290 4.290 4.718 -0.428 RESID 82 (F): C 175.300 175.300 175.539 -0.239 RESID 82 (F): CA 58.100 58.100 55.175 2.925 RESID 82 (F): CB 39.400 39.400 37.535 1.865 RESID 82 (F): H 8.150 8.150 7.767 0.383 RESID 83 (N): N 120.800 120.800 121.482 -0.682 RESID 83 (N): HA 4.440 4.440 4.431 0.009 RESID 83 (N): C 174.100 174.100 174.597 -0.497 RESID 83 (N): CA 52.700 52.700 52.464 0.236 RESID 83 (N): CB 38.700 38.700 36.317 2.383 RESID 83 (N): H 8.110 8.110 8.470 -0.360 RESID 84 (A): N 123.700 123.700 122.178 1.522 RESID 84 (A): HA 4.080 4.080 4.670 -0.590 RESID 84 (A): C 177.100 177.100 176.126 0.974 RESID 84 (A): CA 52.400 52.400 52.146 0.254 RESID 84 (A): CB 19.100 19.100 20.768 -1.668 RESID 84 (A): H 8.020 8.020 7.607 0.413 RESID 85 (R): N 120.200 120.200 119.587 0.613 RESID 85 (R): HA 4.150 4.150 4.457 -0.307 RESID 85 (R): C 175.200 175.200 175.145 0.055 RESID 85 (R): CA 56.000 56.000 56.293 -0.293 RESID 85 (R): CB 30.800 30.800 31.572 -0.772 RESID 85 (R): H 8.040 8.040 8.550 -0.510 N HA C CA CB H RESID 1 (M): 2.889 -0.316 1.417 0.692 -2.290 -0.140 RESID 2 (V): 3.677 -0.563 1.199 0.164 -1.679 -0.193 RESID 3 (I): 0.403 -0.182 0.479 -0.631 -1.059 -0.202 RESID 4 (R): 6.695 -0.198 1.249 -0.248 -1.526 0.536 RESID 5 (E): 2.367 0.146 1.091 -0.536 1.506 -0.251 RESID 6 (S): 3.376 0.141 0.894 -0.141 0.301 0.355 RESID 7 (V): -2.605 -0.015 -0.522 0.505 0.966 -0.627 RESID 8 (S): 0.831 0.018 -1.006 -0.179 0.640 0.644 RESID 9 (R): 1.004 0.662 0.028 -0.024 0.061 -0.797 RESID 10 (I): -8.315 0.837 -1.616 -2.560 2.311 0.685 RESID 11 (Y): -4.874 -0.047 -0.254 0.364 -1.220 0.603 RESID 12 (V): 1.281 -0.007 0.751 1.034 -2.369 1.143 RESID 13 (G): -1.130 ----- -0.099 -0.268 ----- 0.692 RESID 14 (N): -3.742 0.360 1.052 -0.386 0.900 0.933 RESID 15 (L): 0.970 0.435 ----- 1.990 0.012 -0.027 RESID 16 (P): ----- -0.492 -5.731 -0.692 0.207 ----- RESID 17 (S): -3.485 0.112 0.500 -1.946 1.550 -0.181 RESID 18 (H): 1.211 -0.170 1.160 1.017 0.272 0.518 RESID 19 (V): -6.824 0.445 -1.758 -1.245 -0.044 -1.404 RESID 20 (S): -4.687 0.115 0.138 -2.599 2.497 0.330 RESID 21 (S): -3.555 -0.266 -0.248 0.372 3.561 -0.004 RESID 22 (R): 0.845 -0.197 -0.454 -0.528 -0.163 -0.548 RESID 23 (D): -1.543 -0.132 0.738 0.219 0.404 -0.396 RESID 24 (V): 1.942 -0.309 -0.023 0.951 -0.017 -0.154 RESID 25 (E): 0.427 -0.428 -0.349 0.411 0.159 -0.077 RESID 26 (N): -1.332 -0.204 -0.192 0.360 -0.573 0.345 RESID 27 (E): -1.747 0.042 -2.424 -1.426 -0.268 -0.558 RESID 28 (F): -3.963 -0.007 -1.930 0.479 2.342 -0.683 RESID 29 (R): 1.336 0.188 -0.218 -0.478 -0.556 0.219 RESID 30 (K): -1.542 -0.255 -1.041 -0.955 -1.532 -0.004 RESID 31 (Y): 1.001 -0.405 -1.737 1.277 -2.240 -0.669 RESID 32 (G): 0.142 ----- 4.415 -0.637 ----- -0.230 RESID 33 (N): -5.633 -0.152 0.072 1.083 0.780 -0.471 RESID 34 (I): 3.020 -0.184 -0.491 -0.988 1.679 0.224 RESID 35 (L): -1.648 -0.218 0.489 -0.540 -0.262 -0.135 RESID 36 (K): -0.623 -0.362 -0.337 0.280 1.126 -0.577 RESID 37 (C): 5.250 -1.132 -1.345 1.248 -4.750 -0.023 RESID 38 (D): 6.892 -0.239 -0.139 -0.779 -1.692 -0.227 RESID 39 (V): 3.819 -0.624 -0.376 0.630 -1.019 -0.319 RESID 40 (K): 3.467 -0.635 -0.868 -0.475 -0.464 -0.553 RESID 41 (K): -3.790 -0.550 2.109 -0.038 -0.590 -0.496 RESID 42 (T): -0.410 -0.062 0.412 -0.474 1.802 0.137 RESID 43 (V): 1.628 -0.086 0.185 0.221 0.209 0.247 RESID 44 (S): -2.315 -0.016 -0.639 -0.073 0.204 -0.256 RESID 45 (G): 1.337 ----- -0.468 0.231 ----- 0.044 RESID 46 (A): 0.879 0.031 0.513 0.171 -0.160 -0.075 RESID 47 (A): -1.469 -0.049 0.545 0.662 0.158 0.350 RESID 48 (F): -0.901 -0.269 -2.518 -1.131 -2.405 -0.456 RESID 49 (A): -4.284 -0.090 0.327 -0.760 1.512 1.023 RESID 50 (F): -4.014 -0.072 1.583 0.142 -1.175 -0.891 RESID 51 (I): 0.872 -0.211 -0.620 -0.512 -0.022 -0.408 RESID 52 (E): -0.533 0.017 -0.201 -1.297 -0.043 -0.407 RESID 53 (F): 0.400 0.046 0.399 2.166 0.591 -0.163 RESID 54 (E): -0.085 -0.276 -0.539 0.851 0.155 -0.510 RESID 55 (D): 0.199 0.123 0.923 -0.625 2.378 0.737 RESID 56 (A): 2.234 -0.513 0.131 0.013 -0.261 -0.115 RESID 57 (R): 1.287 -0.224 -0.455 -0.439 -0.193 0.454 RESID 58 (D): 2.819 -0.452 -1.102 0.076 -0.765 -1.006 RESID 59 (A): -2.563 -1.147 -1.506 -0.753 -0.533 -1.342 RESID 60 (A): -2.753 -0.257 1.762 -0.447 -0.600 -1.049 RESID 61 (D): 1.866 -0.260 -0.509 0.493 -0.212 -0.440 RESID 62 (A): 1.054 -1.803 -0.456 0.845 0.280 0.038 RESID 63 (I): -3.732 -0.966 0.160 2.303 0.849 -0.828 RESID 64 (K): -1.952 -0.259 1.463 0.393 1.175 -0.804 RESID 65 (E): -2.635 -0.267 1.021 0.775 1.245 0.124 RESID 66 (K): -3.784 -0.067 1.432 -0.796 0.673 0.210 RESID 67 (D): -0.776 -0.260 -0.273 4.042 0.296 0.240 RESID 68 (G): 7.582 ----- -0.963 1.007 ----- -0.081 RESID 69 (C): -0.485 -0.557 -1.163 -0.080 -0.367 -0.118 RESID 70 (D): -1.835 0.431 2.331 1.243 -1.320 -0.426 RESID 71 (F): 7.452 -0.717 -1.814 -0.037 -0.305 1.779 RESID 72 (E): 5.265 -0.629 -0.661 -0.513 -0.919 -0.504 RESID 73 (G): 1.049 ----- 0.345 0.433 ----- 0.149 RESID 74 (N): 1.921 -0.243 0.381 -1.530 -0.882 -0.158 RESID 75 (K): 0.135 -0.100 2.472 -0.389 -0.123 -0.280 RESID 76 (L): 6.108 -0.105 3.457 0.314 -2.028 0.658 RESID 77 (R): -4.636 0.145 0.431 -0.470 1.055 -0.904 RESID 78 (V): -0.281 1.209 -0.997 -2.088 1.128 0.937 RESID 79 (E): -6.245 0.119 0.431 -1.645 0.127 0.680 RESID 80 (V): -3.681 0.142 ----- 1.656 -0.294 -0.078 RESID 81 (P): ----- -0.172 -0.830 -1.169 -0.003 ----- RESID 82 (F): 6.763 -0.428 -0.239 2.925 1.865 0.383 RESID 83 (N): -0.682 0.009 -0.497 0.236 2.383 -0.360 RESID 84 (A): 1.522 -0.590 0.974 0.254 -1.668 0.413 RESID 85 (R): 0.613 -0.307 0.055 -0.293 -0.772 -0.510 DATA CS_STAT_INFO N RMS: 3.334 ppm Count: 83 Average Difference: 0.063 +/- 3.353 ppm DATA CS_STAT_INFO HA RMS: 0.447 ppm Count: 91 Average Difference: 0.142 +/- 0.427 ppm DATA CS_STAT_INFO C RMS: 1.339 ppm Count: 84 Average Difference: 0.009 +/- 1.347 ppm DATA CS_STAT_INFO CA RMS: 1.085 ppm Count: 86 Average Difference: 0.001 +/- 1.091 ppm DATA CS_STAT_INFO CB RMS: 1.331 ppm Count: 81 Average Difference: 0.010 +/- 1.339 ppm DATA CS_STAT_INFO HN RMS: 0.575 ppm Count: 83 Average Difference: 0.076 +/- 0.574 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 0 (H): HA 4.590 4.590 4.862 -0.272 RESID 0 (H): C 174.000 174.000 173.221 0.779 RESID 0 (H): CA 55.300 55.300 55.369 -0.069 RESID 0 (H): CB 29.300 29.300 30.513 -1.213 RESID 1 (M): N 122.400 122.400 120.744 1.656 RESID 1 (M): HA 4.340 4.340 4.762 -0.422 RESID 1 (M): C 175.600 175.600 174.183 1.417 RESID 1 (M): CA 55.600 55.600 54.858 0.742 RESID 1 (M): CB 32.800 32.800 34.294 -1.494 RESID 1 (M): H 8.310 8.310 8.215 0.095 RESID 2 (V): N 123.200 123.200 120.576 2.624 RESID 2 (V): HA 3.960 3.960 4.599 -0.639 RESID 2 (V): C 175.600 175.600 175.043 0.557 RESID 2 (V): CA 62.300 62.300 60.948 1.352 RESID 2 (V): CB 32.300 32.300 34.414 -2.114 RESID 2 (V): H 8.180 8.180 8.274 -0.094 RESID 3 (I): N 126.200 126.200 121.738 4.462 RESID 3 (I): HA 4.050 4.050 4.230 -0.180 RESID 3 (I): C 175.800 175.800 175.207 0.593 RESID 3 (I): CA 60.700 60.700 61.733 -1.033 RESID 3 (I): CB 38.300 38.300 38.482 -0.182 RESID 3 (I): H 8.230 8.230 8.162 0.068 RESID 4 (R): N 126.100 126.100 124.964 1.136 RESID 4 (R): HA 4.180 4.180 4.576 -0.396 RESID 4 (R): C 175.900 175.900 176.038 -0.138 RESID 4 (R): CA 56.000 56.000 55.585 0.415 RESID 4 (R): CB 30.700 30.700 32.065 -1.365 RESID 4 (R): H 8.360 8.360 8.256 0.104 RESID 5 (E): N 122.200 122.200 120.321 1.879 RESID 5 (E): HA 4.140 4.140 4.091 0.049 RESID 5 (E): C 176.100 176.100 175.407 0.693 RESID 5 (E): CA 56.600 56.600 57.220 -0.620 RESID 5 (E): CB 30.300 30.300 29.271 1.029 RESID 5 (E): H 8.400 8.400 8.733 -0.333 RESID 6 (S): N 116.200 116.200 111.334 4.866 RESID 6 (S): HA 4.350 4.350 4.717 -0.367 RESID 6 (S): C 174.300 174.300 172.867 1.433 RESID 6 (S): CA 58.200 58.200 57.312 0.888 RESID 6 (S): CB 63.800 63.800 64.892 -1.092 RESID 6 (S): H 8.270 8.270 7.618 0.652 RESID 7 (V): N 119.800 119.800 119.812 -0.012 RESID 7 (V): HA 4.300 4.300 4.407 -0.107 RESID 7 (V): C 175.500 175.500 174.410 1.090 RESID 7 (V): CA 61.700 61.700 62.025 -0.325 RESID 7 (V): CB 32.800 32.800 34.300 -1.500 RESID 7 (V): H 7.840 7.840 8.556 -0.716 RESID 8 (S): N 117.800 117.800 114.480 3.320 RESID 8 (S): HA 4.240 4.240 4.756 -0.516 RESID 8 (S): C 172.500 172.500 172.062 0.438 RESID 8 (S): CA 58.500 58.500 58.433 0.067 RESID 8 (S): CB 63.600 63.600 63.926 -0.326 RESID 8 (S): H 8.530 8.530 7.850 0.680 RESID 9 (R): N 123.000 123.000 127.187 -4.187 RESID 9 (R): HA 5.500 5.500 5.206 0.294 RESID 9 (R): C 175.000 175.000 174.995 0.005 RESID 9 (R): CA 54.300 54.300 55.749 -1.449 RESID 9 (R): CB 33.400 33.400 34.071 -0.670 RESID 9 (R): H 7.350 7.350 8.778 -1.428 RESID 10 (I): N 114.000 114.000 124.191 -10.191 RESID 10 (I): HA 4.820 4.820 4.358 0.462 RESID 10 (I): C 173.000 173.000 174.750 -1.750 RESID 10 (I): CA 59.400 59.400 61.077 -1.677 RESID 10 (I): CB 40.900 40.900 38.674 2.226 RESID 10 (I): H 8.830 8.830 9.068 -0.238 RESID 11 (Y): N 123.400 123.400 127.013 -3.613 RESID 11 (Y): HA 4.930 4.930 5.102 -0.172 RESID 11 (Y): C 173.000 173.000 173.241 -0.241 RESID 11 (Y): CA 56.000 56.000 55.830 0.170 RESID 11 (Y): CB 40.900 40.900 41.845 -0.945 RESID 11 (Y): H 8.690 8.690 8.009 0.681 RESID 12 (V): N 126.300 126.300 126.805 -0.505 RESID 12 (V): HA 4.560 4.560 4.453 0.107 RESID 12 (V): C 174.100 174.100 174.026 0.074 RESID 12 (V): CA 60.200 60.200 60.540 -0.340 RESID 12 (V): CB 33.400 33.400 34.879 -1.479 RESID 12 (V): H 8.370 8.370 7.754 0.616 RESID 13 (G): N 113.000 113.000 111.509 1.491 RESID 13 (G): C 173.100 173.100 173.632 -0.532 RESID 13 (G): CA 43.300 43.300 43.225 0.075 RESID 13 (G): H 9.350 9.350 8.592 0.758 RESID 14 (N): N 113.900 113.900 116.708 -2.808 RESID 14 (N): HA 4.280 4.280 3.884 0.396 RESID 14 (N): C 175.800 175.800 174.990 0.810 RESID 14 (N): CA 53.600 53.600 54.151 -0.551 RESID 14 (N): CB 37.700 37.700 36.681 1.019 RESID 14 (N): H 8.800 8.800 7.480 1.320 RESID 15 (L): N 115.800 115.800 117.753 -1.953 RESID 15 (L): HA 4.990 4.990 4.565 0.425 RESID 15 (L): CA 55.600 55.600 53.888 1.712 RESID 15 (L): CB 41.600 41.600 41.542 0.058 RESID 15 (L): H 7.150 7.150 7.239 -0.089 RESID 16 (P): HA 4.070 4.070 4.611 -0.541 RESID 16 (P): C 171.500 171.500 177.479 -5.979 RESID 16 (P): CA 62.500 62.500 62.218 0.283 RESID 16 (P): CB 32.000 32.000 32.584 -0.584 RESID 17 (S): N 115.200 115.200 115.862 -0.662 RESID 17 (S): HA 4.300 4.300 4.274 0.026 RESID 17 (S): C 174.200 174.200 174.322 -0.122 RESID 17 (S): CA 58.200 58.200 58.495 -0.295 RESID 17 (S): CB 63.900 63.900 61.762 2.138 RESID 17 (S): H 8.470 8.470 8.547 -0.077 RESID 18 (H): N 120.800 120.800 121.215 -0.415 RESID 18 (H): HA 4.550 4.550 4.466 0.084 RESID 18 (H): C 175.100 175.100 175.252 -0.152 RESID 18 (H): CA 55.500 55.500 58.045 -2.545 RESID 18 (H): CB 29.300 29.300 30.343 -1.043 RESID 18 (H): H 8.540 8.540 8.099 0.441 RESID 19 (V): N 115.700 115.700 117.820 -2.120 RESID 19 (V): HA 4.260 4.260 4.135 0.125 RESID 19 (V): C 174.000 174.000 174.208 -0.208 RESID 19 (V): CA 61.900 61.900 61.701 0.199 RESID 19 (V): CB 32.600 32.600 34.204 -1.604 RESID 19 (V): H 6.650 6.650 7.864 -1.214 RESID 20 (S): N 118.800 118.800 121.942 -3.142 RESID 20 (S): HA 4.710 4.710 4.877 -0.167 RESID 20 (S): C 175.900 175.900 175.510 0.390 RESID 20 (S): CA 55.800 55.800 57.301 -1.501 RESID 20 (S): CB 66.600 66.600 64.531 2.069 RESID 20 (S): H 8.930 8.930 8.447 0.483 RESID 21 (S): N 117.100 117.100 119.000 -1.900 RESID 21 (S): HA 3.880 3.880 4.057 -0.177 RESID 21 (S): C 176.200 176.200 176.645 -0.445 RESID 21 (S): CA 62.300 62.300 61.318 0.982 RESID 21 (S): CB 66.800 66.800 62.975 3.825 RESID 21 (S): H 9.080 9.080 8.698 0.382 RESID 22 (R): N 121.200 121.200 121.483 -0.283 RESID 22 (R): HA 3.990 3.990 4.068 -0.078 RESID 22 (R): C 177.900 177.900 177.151 0.749 RESID 22 (R): CA 58.700 58.700 59.016 -0.315 RESID 22 (R): CB 29.600 29.600 29.356 0.244 RESID 22 (R): H 7.940 7.940 8.650 -0.710 RESID 23 (D): N 118.800 118.800 117.752 1.048 RESID 23 (D): HA 4.390 4.390 4.453 -0.063 RESID 23 (D): C 179.200 179.200 178.067 1.133 RESID 23 (D): CA 57.300 57.300 56.795 0.505 RESID 23 (D): CB 41.000 41.000 40.562 0.438 RESID 23 (D): H 7.480 7.480 7.893 -0.413 RESID 24 (V): N 119.500 119.500 120.519 -1.019 RESID 24 (V): HA 3.370 3.370 3.479 -0.109 RESID 24 (V): C 177.500 177.500 177.016 0.484 RESID 24 (V): CA 66.900 66.900 65.348 1.552 RESID 24 (V): CB 31.400 31.400 31.703 -0.303 RESID 24 (V): H 7.450 7.450 8.176 -0.726 RESID 25 (E): N 121.400 121.400 118.774 2.626 RESID 25 (E): HA 3.570 3.570 3.922 -0.352 RESID 25 (E): C 178.400 178.400 177.314 1.086 RESID 25 (E): CA 60.600 60.600 59.321 1.279 RESID 25 (E): CB 29.600 29.600 29.562 0.038 RESID 25 (E): H 8.580 8.580 8.072 0.508 RESID 26 (N): N 114.800 114.800 115.228 -0.428 RESID 26 (N): HA 4.320 4.320 4.844 -0.524 RESID 26 (N): C 177.400 177.400 177.904 -0.504 RESID 26 (N): CA 55.900 55.900 54.919 0.981 RESID 26 (N): CB 37.900 37.900 39.658 -1.758 RESID 26 (N): H 8.180 8.180 7.671 0.509 RESID 27 (E): N 118.900 118.900 122.864 -3.964 RESID 27 (E): HA 4.140 4.140 4.277 -0.137 RESID 27 (E): C 176.400 176.400 179.214 -2.814 RESID 27 (E): CA 57.400 57.400 58.975 -1.575 RESID 27 (E): CB 29.400 29.400 29.620 -0.220 RESID 27 (E): H 7.340 7.340 8.668 -1.328 RESID 28 (F): N 114.100 114.100 117.896 -3.796 RESID 28 (F): HA 4.550 4.550 4.828 -0.278 RESID 28 (F): C 176.300 176.300 177.707 -1.407 RESID 28 (F): CA 60.000 60.000 58.370 1.630 RESID 28 (F): CB 40.800 40.800 38.455 2.345 RESID 28 (F): H 7.660 7.660 7.886 -0.226 RESID 29 (R): N 121.700 121.700 118.331 3.369 RESID 29 (R): HA 4.410 4.410 4.432 -0.022 RESID 29 (R): C 177.100 177.100 177.466 -0.366 RESID 29 (R): CA 58.200 58.200 58.615 -0.415 RESID 29 (R): CB 29.300 29.300 30.199 -0.899 RESID 29 (R): H 8.120 8.120 7.687 0.433 RESID 30 (K): N 117.200 117.200 117.729 -0.529 RESID 30 (K): HA 3.830 3.830 4.109 -0.279 RESID 30 (K): C 177.100 177.100 178.326 -1.226 RESID 30 (K): CA 57.800 57.800 57.967 -0.167 RESID 30 (K): CB 31.100 31.100 32.011 -0.912 RESID 30 (K): H 7.630 7.630 7.710 -0.080 RESID 31 (Y): N 117.100 117.100 118.195 -1.095 RESID 31 (Y): HA 4.150 4.150 4.382 -0.232 RESID 31 (Y): C 174.400 174.400 176.505 -2.105 RESID 31 (Y): CA 59.900 59.900 59.828 0.072 RESID 31 (Y): CB 37.900 37.900 39.776 -1.876 RESID 31 (Y): H 7.410 7.410 7.779 -0.369 RESID 32 (G): N 104.100 104.100 104.933 -0.833 RESID 32 (G): C 177.000 177.000 172.575 4.425 RESID 32 (G): CA 44.500 44.500 45.372 -0.872 RESID 32 (G): H 7.240 7.240 8.038 -0.798 RESID 33 (N): N 115.300 115.300 120.664 -5.364 RESID 33 (N): HA 4.440 4.440 4.898 -0.458 RESID 33 (N): C 175.500 175.500 174.801 0.699 RESID 33 (N): CA 54.300 54.300 53.900 0.400 RESID 33 (N): CB 38.400 38.400 39.021 -0.621 RESID 33 (N): H 8.460 8.460 8.947 -0.487 RESID 34 (I): N 126.700 126.700 126.092 0.608 RESID 34 (I): HA 3.790 3.790 4.092 -0.302 RESID 34 (I): C 175.600 175.600 175.597 0.003 RESID 34 (I): CA 61.300 61.300 61.963 -0.663 RESID 34 (I): CB 40.000 40.000 37.934 2.066 RESID 34 (I): H 8.050 8.050 8.224 -0.174 RESID 35 (L): N 127.400 127.400 128.831 -1.431 RESID 35 (L): HA 4.160 4.160 4.459 -0.299 RESID 35 (L): C 177.200 177.200 176.573 0.627 RESID 35 (L): CA 55.500 55.500 55.759 -0.259 RESID 35 (L): CB 42.700 42.700 43.227 -0.527 RESID 35 (L): H 8.780 8.780 8.986 -0.206 RESID 36 (K): N 117.000 117.000 118.379 -1.379 RESID 36 (K): HA 4.240 4.240 4.557 -0.317 RESID 36 (K): C 173.600 173.600 173.756 -0.156 RESID 36 (K): CA 55.900 55.900 55.461 0.439 RESID 36 (K): CB 36.600 36.600 35.578 1.022 RESID 36 (K): H 7.110 7.110 7.505 -0.395 RESID 37 (C): N 125.400 125.400 120.546 4.854 RESID 37 (C): HA 4.700 4.700 5.751 -1.051 RESID 37 (C): C 171.600 171.600 172.955 -1.355 RESID 37 (C): CA 57.900 57.900 56.823 1.077 RESID 37 (C): CB 27.100 27.100 31.416 -4.316 RESID 37 (C): H 8.610 8.610 8.648 -0.038 RESID 38 (D): N 128.200 128.200 121.878 6.322 RESID 38 (D): HA 4.950 4.950 4.891 0.059 RESID 38 (D): C 174.300 174.300 173.593 0.707 RESID 38 (D): CA 53.200 53.200 53.881 -0.681 RESID 38 (D): CB 44.300 44.300 45.463 -1.163 RESID 38 (D): H 8.290 8.290 8.877 -0.587 RESID 39 (V): N 123.500 123.500 120.447 3.053 RESID 39 (V): HA 4.300 4.300 4.942 -0.642 RESID 39 (V): C 175.000 175.000 173.971 1.029 RESID 39 (V): CA 61.700 61.700 60.837 0.863 RESID 39 (V): CB 33.100 33.100 34.982 -1.882 RESID 39 (V): H 8.380 8.380 8.477 -0.097 RESID 40 (K): N 129.100 129.100 128.748 0.352 RESID 40 (K): HA 4.320 4.320 4.869 -0.549 RESID 40 (K): C 173.700 173.700 174.855 -1.155 RESID 40 (K): CA 53.900 53.900 54.458 -0.558 RESID 40 (K): CB 35.500 35.500 34.328 1.171 RESID 40 (K): H 8.680 8.680 9.076 -0.396 RESID 41 (K): N 117.300 117.300 120.697 -3.397 RESID 41 (K): HA 4.980 4.980 5.479 -0.499 RESID 41 (K): C 177.800 177.800 175.602 2.198 RESID 41 (K): CA 54.600 54.600 54.687 -0.087 RESID 41 (K): CB 35.000 35.000 35.698 -0.698 RESID 41 (K): H 7.900 7.900 8.311 -0.411 RESID 42 (T): N 113.200 113.200 113.429 -0.229 RESID 42 (T): HA 4.680 4.680 4.764 -0.084 RESID 42 (T): C 176.900 176.900 176.415 0.485 RESID 42 (T): CA 60.200 60.200 60.562 -0.362 RESID 42 (T): CB 71.600 71.600 69.892 1.708 RESID 42 (T): H 8.730 8.730 8.701 0.029 RESID 43 (V): N 120.000 120.000 117.045 2.955 RESID 43 (V): HA 3.920 3.920 3.954 -0.034 RESID 43 (V): C 177.000 177.000 176.341 0.659 RESID 43 (V): CA 64.700 64.700 64.697 0.003 RESID 43 (V): CB 31.800 31.800 31.468 0.332 RESID 43 (V): H 8.730 8.730 8.464 0.266 RESID 44 (S): N 113.400 113.400 114.636 -1.236 RESID 44 (S): HA 4.360 4.360 4.392 -0.032 RESID 44 (S): C 174.800 174.800 175.322 -0.522 RESID 44 (S): CA 58.400 58.400 58.412 -0.012 RESID 44 (S): CB 63.500 63.500 62.969 0.531 RESID 44 (S): H 7.760 7.760 8.016 -0.256 RESID 45 (G): N 110.200 110.200 108.664 1.536 RESID 45 (G): C 173.500 173.500 174.179 -0.679 RESID 45 (G): CA 45.300 45.300 45.286 0.014 RESID 45 (G): H 7.820 7.820 7.879 -0.059 RESID 46 (A): N 123.900 123.900 123.277 0.623 RESID 46 (A): HA 4.390 4.390 4.338 0.052 RESID 46 (A): C 176.100 176.100 175.669 0.431 RESID 46 (A): CA 51.900 51.900 51.647 0.253 RESID 46 (A): CB 19.800 19.800 19.919 -0.119 RESID 46 (A): H 7.440 7.440 7.661 -0.221 RESID 47 (A): N 123.100 123.100 125.186 -2.086 RESID 47 (A): HA 5.200 5.200 5.256 -0.056 RESID 47 (A): C 176.100 176.100 175.596 0.504 RESID 47 (A): CA 50.900 50.900 50.154 0.746 RESID 47 (A): CB 21.900 21.900 21.729 0.171 RESID 47 (A): H 8.350 8.350 8.127 0.223 RESID 48 (F): N 118.700 118.700 118.227 0.473 RESID 48 (F): HA 5.030 5.030 5.273 -0.243 RESID 48 (F): C 171.600 171.600 174.288 -2.688 RESID 48 (F): CA 55.700 55.700 57.091 -1.391 RESID 48 (F): CB 41.200 41.200 43.286 -2.086 RESID 48 (F): H 8.550 8.550 8.903 -0.353 RESID 49 (A): N 120.400 120.400 125.586 -5.186 RESID 49 (A): HA 5.330 5.330 5.302 0.028 RESID 49 (A): C 175.500 175.500 175.591 -0.091 RESID 49 (A): CA 49.300 49.300 50.351 -1.051 RESID 49 (A): CB 23.700 23.700 21.753 1.947 RESID 49 (A): H 9.240 9.240 9.106 0.134 RESID 50 (F): N 115.000 115.000 121.603 -6.603 RESID 50 (F): HA 5.600 5.600 5.372 0.228 RESID 50 (F): C 176.000 176.000 174.219 1.781 RESID 50 (F): CA 56.500 56.500 56.618 -0.118 RESID 50 (F): CB 42.200 42.200 42.373 -0.173 RESID 50 (F): H 7.920 7.920 9.097 -1.177 RESID 51 (I): N 123.000 123.000 123.290 -0.290 RESID 51 (I): HA 4.450 4.450 4.764 -0.314 RESID 51 (I): C 173.700 173.700 174.262 -0.562 RESID 51 (I): CA 60.200 60.200 60.564 -0.364 RESID 51 (I): CB 40.700 40.700 41.920 -1.220 RESID 51 (I): H 8.490 8.490 8.431 0.059 RESID 52 (E): N 126.600 126.600 126.889 -0.289 RESID 52 (E): HA 4.770 4.770 4.898 -0.128 RESID 52 (E): C 175.300 175.300 175.243 0.057 RESID 52 (E): CA 54.700 54.700 55.372 -0.672 RESID 52 (E): CB 31.500 31.500 31.939 -0.439 RESID 52 (E): H 8.610 8.610 9.011 -0.401 RESID 53 (F): N 126.100 126.100 125.209 0.891 RESID 53 (F): HA 4.800 4.800 5.021 -0.221 RESID 53 (F): C 175.400 175.400 175.578 -0.178 RESID 53 (F): CA 58.200 58.200 57.190 1.010 RESID 53 (F): CB 40.900 40.900 41.389 -0.489 RESID 53 (F): H 8.800 8.800 8.878 -0.078 RESID 54 (E): N 120.700 120.700 121.037 -0.337 RESID 54 (E): HA 3.930 3.930 4.203 -0.273 RESID 54 (E): C 175.300 175.300 176.471 -1.171 RESID 54 (E): CA 59.100 59.100 57.934 1.166 RESID 54 (E): CB 30.800 30.800 30.440 0.360 RESID 54 (E): H 8.160 8.160 8.816 -0.656 RESID 55 (D): N 117.900 117.900 118.284 -0.384 RESID 55 (D): HA 4.920 4.920 4.661 0.259 RESID 55 (D): C 176.400 176.400 175.306 1.094 RESID 55 (D): CA 52.400 52.400 53.708 -1.308 RESID 55 (D): CB 44.400 44.400 42.979 1.421 RESID 55 (D): H 8.740 8.740 8.013 0.727 RESID 56 (A): N 128.900 128.900 123.535 5.365 RESID 56 (A): HA 3.830 3.830 4.273 -0.443 RESID 56 (A): C 179.800 179.800 178.780 1.020 RESID 56 (A): CA 55.200 55.200 53.690 1.510 RESID 56 (A): CB 18.900 18.900 19.795 -0.895 RESID 56 (A): H 8.800 8.800 8.351 0.449 RESID 57 (R): N 119.200 119.200 119.259 -0.059 RESID 57 (R): HA 3.890 3.890 4.103 -0.212 RESID 57 (R): C 178.000 178.000 177.918 0.082 RESID 57 (R): CA 58.900 58.900 59.372 -0.472 RESID 57 (R): CB 29.300 29.300 29.515 -0.214 RESID 57 (R): H 8.950 8.950 8.586 0.364 RESID 58 (D): N 120.900 120.900 118.837 2.063 RESID 58 (D): HA 4.090 4.090 4.531 -0.441 RESID 58 (D): C 176.700 176.700 178.411 -1.711 RESID 58 (D): CA 56.500 56.500 56.462 0.038 RESID 58 (D): CB 39.900 39.900 40.575 -0.675 RESID 58 (D): H 7.020 7.020 8.258 -1.238 RESID 59 (A): N 119.700 119.700 122.254 -2.554 RESID 59 (A): HA 3.080 3.080 3.687 -0.607 RESID 59 (A): C 178.100 178.100 179.229 -1.129 RESID 59 (A): CA 54.300 54.300 54.124 0.176 RESID 59 (A): CB 18.400 18.400 17.424 0.977 RESID 59 (A): H 6.440 6.440 7.928 -1.488 RESID 60 (A): N 117.600 117.600 120.153 -2.553 RESID 60 (A): HA 3.830 3.830 4.077 -0.247 RESID 60 (A): C 180.900 180.900 178.458 2.442 RESID 60 (A): CA 54.900 54.900 54.416 0.484 RESID 60 (A): CB 17.700 17.700 18.328 -0.628 RESID 60 (A): H 7.330 7.330 8.149 -0.819 RESID 61 (D): N 120.100 120.100 119.794 0.306 RESID 61 (D): HA 4.210 4.210 4.424 -0.214 RESID 61 (D): C 176.700 176.700 177.456 -0.756 RESID 61 (D): CA 57.100 57.100 56.444 0.656 RESID 61 (D): CB 40.100 40.100 40.791 -0.691 RESID 61 (D): H 7.590 7.590 7.860 -0.270 RESID 62 (A): N 122.200 122.200 121.190 1.010 RESID 62 (A): HA 2.420 2.420 3.761 -1.341 RESID 62 (A): C 179.300 179.300 179.091 0.209 RESID 62 (A): CA 54.600 54.600 54.484 0.116 RESID 62 (A): CB 19.100 19.100 18.671 0.429 RESID 62 (A): H 7.440 7.440 7.433 0.007 RESID 63 (I): N 116.700 116.700 118.892 -2.192 RESID 63 (I): HA 3.240 3.240 3.678 -0.438 RESID 63 (I): C 177.800 177.800 177.580 0.220 RESID 63 (I): CA 65.600 65.600 63.372 2.228 RESID 63 (I): CB 38.900 38.900 37.645 1.255 RESID 63 (I): H 7.540 7.540 7.347 0.193 RESID 64 (K): N 117.400 117.400 118.911 -1.511 RESID 64 (K): HA 3.900 3.900 4.348 -0.448 RESID 64 (K): C 178.900 178.900 177.556 1.344 RESID 64 (K): CA 58.800 58.800 57.963 0.837 RESID 64 (K): CB 32.600 32.600 31.828 0.772 RESID 64 (K): H 7.490 7.490 8.272 -0.782 RESID 65 (E): N 113.800 113.800 119.066 -5.266 RESID 65 (E): HA 4.160 4.160 4.301 -0.141 RESID 65 (E): C 178.300 178.300 177.858 0.442 RESID 65 (E): CA 58.300 58.300 57.660 0.640 RESID 65 (E): CB 30.700 30.700 30.315 0.385 RESID 65 (E): H 7.960 7.960 7.995 -0.035 RESID 66 (K): N 114.700 114.700 118.475 -3.775 RESID 66 (K): HA 4.470 4.470 4.326 0.144 RESID 66 (K): C 177.500 177.500 177.310 0.190 RESID 66 (K): CA 54.400 54.400 56.037 -1.637 RESID 66 (K): CB 33.000 33.000 32.485 0.515 RESID 66 (K): H 8.050 8.050 7.702 0.348 RESID 67 (D): N 118.800 118.800 120.433 -1.633 RESID 67 (D): HA 4.220 4.220 4.399 -0.179 RESID 67 (D): C 177.700 177.700 177.503 0.197 RESID 67 (D): CA 58.400 58.400 54.353 4.047 RESID 67 (D): CB 41.400 41.400 41.003 0.397 RESID 67 (D): H 7.620 7.620 7.846 -0.226 RESID 68 (G): N 115.600 115.600 107.561 8.039 RESID 68 (G): C 173.800 173.800 174.800 -1.000 RESID 68 (G): CA 45.900 45.900 44.642 1.258 RESID 68 (G): H 8.470 8.470 8.584 -0.114 RESID 69 (C): N 119.200 119.200 119.577 -0.377 RESID 69 (C): HA 4.160 4.160 4.702 -0.542 RESID 69 (C): C 172.600 172.600 174.195 -1.595 RESID 69 (C): CA 58.000 58.000 57.922 0.078 RESID 69 (C): CB 28.700 28.700 28.871 -0.171 RESID 69 (C): H 7.890 7.890 8.199 -0.309 RESID 70 (D): N 122.200 122.200 125.041 -2.841 RESID 70 (D): HA 4.830 4.830 5.084 -0.254 RESID 70 (D): C 176.400 176.400 174.495 1.905 RESID 70 (D): CA 54.700 54.700 53.486 1.214 RESID 70 (D): CB 42.700 42.700 44.034 -1.334 RESID 70 (D): H 8.360 8.360 8.528 -0.168 RESID 71 (F): N 127.600 127.600 121.333 6.267 RESID 71 (F): HA 4.600 4.600 5.259 -0.659 RESID 71 (F): C 173.600 173.600 174.739 -1.139 RESID 71 (F): CA 56.800 56.800 56.499 0.301 RESID 71 (F): CB 40.700 40.700 41.433 -0.733 RESID 71 (F): H 9.390 9.390 7.978 1.412 RESID 72 (E): N 123.900 123.900 120.430 3.470 RESID 72 (E): HA 3.540 3.540 4.062 -0.522 RESID 72 (E): C 175.500 175.500 176.194 -0.694 RESID 72 (E): CA 56.700 56.700 56.788 -0.088 RESID 72 (E): CB 27.300 27.300 28.965 -1.665 RESID 72 (E): H 8.940 8.940 9.272 -0.332 RESID 73 (G): N 105.200 105.200 109.399 -4.199 RESID 73 (G): C 174.100 174.100 174.261 -0.161 RESID 73 (G): CA 45.600 45.600 44.787 0.813 RESID 73 (G): H 8.350 8.350 8.485 -0.135 RESID 74 (N): N 121.000 121.000 120.965 0.035 RESID 74 (N): HA 4.760 4.760 4.860 -0.100 RESID 74 (N): C 174.000 174.000 173.823 0.177 RESID 74 (N): CA 50.900 50.900 52.622 -1.722 RESID 74 (N): CB 39.700 39.700 39.952 -0.252 RESID 74 (N): H 7.740 7.740 7.762 -0.022 RESID 75 (K): N 121.400 121.400 121.018 0.382 RESID 75 (K): HA 4.470 4.470 4.533 -0.063 RESID 75 (K): C 176.900 176.900 174.830 2.070 RESID 75 (K): CA 55.300 55.300 56.199 -0.899 RESID 75 (K): CB 31.900 31.900 32.974 -1.074 RESID 75 (K): H 8.380 8.380 8.577 -0.197 RESID 76 (L): N 127.400 127.400 123.709 3.691 RESID 76 (L): HA 4.430 4.430 4.527 -0.097 RESID 76 (L): C 177.600 177.600 174.566 3.034 RESID 76 (L): CA 55.300 55.300 54.886 0.414 RESID 76 (L): CB 43.100 43.100 44.260 -1.160 RESID 76 (L): H 8.950 8.950 8.903 0.047 RESID 77 (R): N 121.800 121.800 124.291 -2.491 RESID 77 (R): HA 4.900 4.900 4.620 0.280 RESID 77 (R): C 174.700 174.700 173.967 0.733 RESID 77 (R): CA 54.000 54.000 56.233 -2.233 RESID 77 (R): CB 32.300 32.300 31.844 0.456 RESID 77 (R): H 7.530 7.530 8.461 -0.931 RESID 78 (V): N 127.000 127.000 125.116 1.884 RESID 78 (V): HA 5.280 5.280 4.563 0.717 RESID 78 (V): C 174.200 174.200 174.312 -0.112 RESID 78 (V): CA 61.200 61.200 61.036 0.164 RESID 78 (V): CB 33.400 33.400 35.423 -2.023 RESID 78 (V): H 9.660 9.660 8.491 1.169 RESID 79 (E): N 121.900 121.900 127.677 -5.777 RESID 79 (E): HA 4.710 4.710 4.615 0.095 RESID 79 (E): C 174.600 174.600 173.730 0.870 RESID 79 (E): CA 53.900 53.900 55.626 -1.726 RESID 79 (E): CB 34.400 34.400 34.078 0.322 RESID 79 (E): H 8.980 8.980 8.346 0.634 RESID 80 (V): N 121.300 121.300 123.089 -1.789 RESID 80 (V): HA 4.370 4.370 4.537 -0.167 RESID 80 (V): CA 61.000 61.000 58.473 2.527 RESID 80 (V): CB 32.100 32.100 34.750 -2.650 RESID 80 (V): H 8.410 8.410 8.368 0.042 RESID 81 (P): HA 4.260 4.260 4.458 -0.198 RESID 81 (P): C 176.100 176.100 177.114 -1.014 RESID 81 (P): CA 63.100 63.100 64.438 -1.338 RESID 81 (P): CB 32.100 32.100 31.941 0.159 RESID 82 (F): N 122.200 122.200 114.646 7.554 RESID 82 (F): HA 4.290 4.290 4.712 -0.422 RESID 82 (F): C 175.300 175.300 175.029 0.271 RESID 82 (F): CA 58.100 58.100 56.020 2.080 RESID 82 (F): CB 39.400 39.400 37.306 2.094 RESID 82 (F): H 8.150 8.150 7.867 0.283 RESID 83 (N): N 120.800 120.800 119.259 1.541 RESID 83 (N): HA 4.440 4.440 4.225 0.215 RESID 83 (N): C 174.100 174.100 175.043 -0.943 RESID 83 (N): CA 52.700 52.700 54.716 -2.016 RESID 83 (N): CB 38.700 38.700 38.847 -0.147 RESID 83 (N): H 8.110 8.110 7.868 0.242 RESID 84 (A): N 123.700 123.700 120.815 2.885 RESID 84 (A): HA 4.080 4.080 4.642 -0.562 RESID 84 (A): C 177.100 177.100 176.580 0.520 RESID 84 (A): CA 52.400 52.400 51.258 1.142 RESID 84 (A): CB 19.100 19.100 21.157 -2.057 RESID 84 (A): H 8.020 8.020 7.783 0.237 RESID 85 (R): N 120.200 120.200 119.582 0.618 RESID 85 (R): HA 4.150 4.150 4.174 -0.024 RESID 85 (R): C 175.200 175.200 175.863 -0.663 RESID 85 (R): CA 56.000 56.000 58.059 -2.059 RESID 85 (R): CB 30.800 30.800 30.506 0.294 RESID 85 (R): H 8.040 8.040 8.637 -0.597 N HA C CA CB H RESID 1 (M): 1.656 -0.422 1.417 0.742 -1.494 0.095 RESID 2 (V): 2.624 -0.639 0.557 1.352 -2.114 -0.094 RESID 3 (I): 4.462 -0.180 0.593 -1.033 -0.182 0.068 RESID 4 (R): 1.136 -0.396 -0.138 0.415 -1.365 0.104 RESID 5 (E): 1.879 0.049 0.693 -0.620 1.029 -0.333 RESID 6 (S): 4.866 -0.367 1.433 0.888 -1.092 0.652 RESID 7 (V): -0.012 -0.107 1.090 -0.325 -1.500 -0.716 RESID 8 (S): 3.320 -0.516 0.438 0.067 -0.326 0.680 RESID 9 (R): -4.187 0.294 0.005 -1.449 -0.670 -1.428 RESID 10 (I): -10.191 0.462 -1.750 -1.677 2.226 -0.238 RESID 11 (Y): -3.613 -0.172 -0.241 0.170 -0.945 0.681 RESID 12 (V): -0.505 0.107 0.074 -0.340 -1.479 0.616 RESID 13 (G): 1.491 ----- -0.532 0.075 ----- 0.758 RESID 14 (N): -2.808 0.396 0.810 -0.551 1.019 1.320 RESID 15 (L): -1.953 0.425 ----- 1.712 0.058 -0.089 RESID 16 (P): ----- -0.541 -5.979 0.283 -0.584 ----- RESID 17 (S): -0.662 0.026 -0.122 -0.295 2.138 -0.077 RESID 18 (H): -0.415 0.084 -0.152 -2.545 -1.043 0.441 RESID 19 (V): -2.120 0.125 -0.208 0.199 -1.604 -1.214 RESID 20 (S): -3.142 -0.167 0.390 -1.501 2.069 0.483 RESID 21 (S): -1.900 -0.177 -0.445 0.982 3.825 0.382 RESID 22 (R): -0.283 -0.078 0.749 -0.315 0.244 -0.710 RESID 23 (D): 1.048 -0.063 1.133 0.505 0.438 -0.413 RESID 24 (V): -1.019 -0.109 0.484 1.552 -0.303 -0.726 RESID 25 (E): 2.626 -0.352 1.086 1.279 0.038 0.508 RESID 26 (N): -0.428 -0.524 -0.504 0.981 -1.758 0.509 RESID 27 (E): -3.964 -0.137 -2.814 -1.575 -0.220 -1.328 RESID 28 (F): -3.796 -0.278 -1.407 1.630 2.345 -0.226 RESID 29 (R): 3.369 -0.022 -0.366 -0.415 -0.899 0.433 RESID 30 (K): -0.529 -0.279 -1.226 -0.167 -0.912 -0.080 RESID 31 (Y): -1.095 -0.232 -2.105 0.072 -1.876 -0.369 RESID 32 (G): -0.833 ----- 4.425 -0.872 ----- -0.798 RESID 33 (N): -5.364 -0.458 0.699 0.400 -0.621 -0.487 RESID 34 (I): 0.608 -0.302 0.003 -0.663 2.066 -0.174 RESID 35 (L): -1.431 -0.299 0.627 -0.259 -0.527 -0.206 RESID 36 (K): -1.379 -0.317 -0.156 0.439 1.022 -0.395 RESID 37 (C): 4.854 -1.051 -1.355 1.077 -4.316 -0.038 RESID 38 (D): 6.322 0.059 0.707 -0.681 -1.163 -0.587 RESID 39 (V): 3.053 -0.642 1.029 0.863 -1.882 -0.097 RESID 40 (K): 0.352 -0.549 -1.155 -0.558 1.171 -0.396 RESID 41 (K): -3.397 -0.499 2.198 -0.087 -0.698 -0.411 RESID 42 (T): -0.229 -0.084 0.485 -0.362 1.708 0.029 RESID 43 (V): 2.955 -0.034 0.659 0.003 0.332 0.266 RESID 44 (S): -1.236 -0.032 -0.522 -0.012 0.531 -0.256 RESID 45 (G): 1.536 ----- -0.679 0.014 ----- -0.059 RESID 46 (A): 0.623 0.052 0.431 0.253 -0.119 -0.221 RESID 47 (A): -2.086 -0.056 0.504 0.746 0.171 0.223 RESID 48 (F): 0.473 -0.243 -2.688 -1.391 -2.086 -0.353 RESID 49 (A): -5.186 0.028 -0.091 -1.051 1.947 0.134 RESID 50 (F): -6.603 0.228 1.781 -0.118 -0.173 -1.177 RESID 51 (I): -0.290 -0.314 -0.562 -0.364 -1.220 0.059 RESID 52 (E): -0.289 -0.128 0.057 -0.672 -0.439 -0.401 RESID 53 (F): 0.891 -0.221 -0.178 1.010 -0.489 -0.078 RESID 54 (E): -0.337 -0.273 -1.171 1.166 0.360 -0.656 RESID 55 (D): -0.384 0.259 1.094 -1.308 1.421 0.727 RESID 56 (A): 5.365 -0.443 1.020 1.510 -0.895 0.449 RESID 57 (R): -0.059 -0.212 0.082 -0.472 -0.214 0.364 RESID 58 (D): 2.063 -0.441 -1.711 0.038 -0.675 -1.238 RESID 59 (A): -2.554 -0.607 -1.129 0.176 0.977 -1.488 RESID 60 (A): -2.553 -0.247 2.442 0.484 -0.628 -0.819 RESID 61 (D): 0.306 -0.214 -0.756 0.656 -0.691 -0.270 RESID 62 (A): 1.010 -1.341 0.209 0.116 0.429 0.007 RESID 63 (I): -2.192 -0.438 0.220 2.228 1.255 0.193 RESID 64 (K): -1.511 -0.448 1.344 0.837 0.772 -0.782 RESID 65 (E): -5.266 -0.141 0.442 0.640 0.385 -0.035 RESID 66 (K): -3.775 0.144 0.190 -1.637 0.515 0.348 RESID 67 (D): -1.633 -0.179 0.197 4.047 0.397 -0.226 RESID 68 (G): 8.039 ----- -1.000 1.258 ----- -0.114 RESID 69 (C): -0.377 -0.542 -1.595 0.078 -0.171 -0.309 RESID 70 (D): -2.841 -0.254 1.905 1.214 -1.334 -0.168 RESID 71 (F): 6.267 -0.659 -1.139 0.301 -0.733 1.412 RESID 72 (E): 3.470 -0.522 -0.694 -0.088 -1.665 -0.332 RESID 73 (G): -4.199 ----- -0.161 0.813 ----- -0.135 RESID 74 (N): 0.035 -0.100 0.177 -1.722 -0.252 -0.022 RESID 75 (K): 0.382 -0.063 2.070 -0.899 -1.074 -0.197 RESID 76 (L): 3.691 -0.097 3.034 0.414 -1.160 0.047 RESID 77 (R): -2.491 0.280 0.733 -2.233 0.456 -0.931 RESID 78 (V): 1.884 0.717 -0.112 0.164 -2.023 1.169 RESID 79 (E): -5.777 0.095 0.870 -1.726 0.322 0.634 RESID 80 (V): -1.789 -0.167 ----- 2.527 -2.650 0.042 RESID 81 (P): ----- -0.198 -1.014 -1.338 0.159 ----- RESID 82 (F): 7.554 -0.422 0.271 2.080 2.094 0.283 RESID 83 (N): 1.541 0.215 -0.943 -2.016 -0.147 0.242 RESID 84 (A): 2.885 -0.562 0.520 1.142 -2.057 0.237 RESID 85 (R): 0.618 -0.024 -0.663 -2.059 0.294 -0.597 DATA CS_STAT_INFO N RMS: 3.228 ppm Count: 83 Average Difference: 0.162 +/- 3.244 ppm DATA CS_STAT_INFO HA RMS: 0.389 ppm Count: 91 Average Difference: 0.164 +/- 0.355 ppm DATA CS_STAT_INFO C RMS: 1.348 ppm Count: 84 Average Difference: -0.056 +/- 1.355 ppm DATA CS_STAT_INFO CA RMS: 1.145 ppm Count: 86 Average Difference: -0.048 +/- 1.151 ppm DATA CS_STAT_INFO CB RMS: 1.346 ppm Count: 81 Average Difference: 0.216 +/- 1.337 ppm DATA CS_STAT_INFO HN RMS: 0.586 ppm Count: 83 Average Difference: 0.095 +/- 0.582 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 0 (H): HA 4.590 4.590 4.528 0.062 RESID 0 (H): C 174.000 174.000 174.447 -0.447 RESID 0 (H): CA 55.300 55.300 56.776 -1.476 RESID 0 (H): CB 29.300 29.300 30.178 -0.878 RESID 1 (M): N 122.400 122.400 122.414 -0.014 RESID 1 (M): HA 4.340 4.340 4.805 -0.465 RESID 1 (M): C 175.600 175.600 174.580 1.020 RESID 1 (M): CA 55.600 55.600 54.176 1.424 RESID 1 (M): CB 32.800 32.800 36.299 -3.499 RESID 1 (M): H 8.310 8.310 8.701 -0.391 RESID 2 (V): N 123.200 123.200 121.382 1.818 RESID 2 (V): HA 3.960 3.960 4.414 -0.454 RESID 2 (V): C 175.600 175.600 174.378 1.222 RESID 2 (V): CA 62.300 62.300 61.697 0.603 RESID 2 (V): CB 32.300 32.300 34.692 -2.392 RESID 2 (V): H 8.180 8.180 8.224 -0.044 RESID 3 (I): N 126.200 126.200 123.924 2.276 RESID 3 (I): HA 4.050 4.050 4.446 -0.396 RESID 3 (I): C 175.800 175.800 176.859 -1.059 RESID 3 (I): CA 60.700 60.700 60.926 -0.226 RESID 3 (I): CB 38.300 38.300 39.891 -1.591 RESID 3 (I): H 8.230 8.230 8.480 -0.250 RESID 4 (R): N 126.100 126.100 125.609 0.491 RESID 4 (R): HA 4.180 4.180 4.240 -0.060 RESID 4 (R): C 175.900 175.900 175.252 0.648 RESID 4 (R): CA 56.000 56.000 56.580 -0.580 RESID 4 (R): CB 30.700 30.700 29.568 1.132 RESID 4 (R): H 8.360 8.360 8.728 -0.368 RESID 5 (E): N 122.200 122.200 117.282 4.918 RESID 5 (E): HA 4.140 4.140 4.454 -0.314 RESID 5 (E): C 176.100 176.100 175.698 0.402 RESID 5 (E): CA 56.600 56.600 55.596 1.004 RESID 5 (E): CB 30.300 30.300 31.828 -1.528 RESID 5 (E): H 8.400 8.400 7.554 0.846 RESID 6 (S): N 116.200 116.200 119.694 -3.494 RESID 6 (S): HA 4.350 4.350 4.256 0.094 RESID 6 (S): C 174.300 174.300 174.593 -0.293 RESID 6 (S): CA 58.200 58.200 59.604 -1.404 RESID 6 (S): CB 63.800 63.800 63.481 0.319 RESID 6 (S): H 8.270 8.270 8.461 -0.191 RESID 7 (V): N 119.800 119.800 120.710 -0.910 RESID 7 (V): HA 4.300 4.300 3.882 0.418 RESID 7 (V): C 175.500 175.500 175.389 0.111 RESID 7 (V): CA 61.700 61.700 62.313 -0.613 RESID 7 (V): CB 32.800 32.800 31.527 1.272 RESID 7 (V): H 7.840 7.840 7.937 -0.097 RESID 8 (S): N 117.800 117.800 121.200 -3.400 RESID 8 (S): HA 4.240 4.240 4.544 -0.304 RESID 8 (S): C 172.500 172.500 173.946 -1.446 RESID 8 (S): CA 58.500 58.500 59.403 -0.903 RESID 8 (S): CB 63.600 63.600 63.565 0.035 RESID 8 (S): H 8.530 8.530 8.507 0.023 RESID 9 (R): N 123.000 123.000 125.187 -2.187 RESID 9 (R): HA 5.500 5.500 5.544 -0.044 RESID 9 (R): C 175.000 175.000 175.136 -0.136 RESID 9 (R): CA 54.300 54.300 54.906 -0.606 RESID 9 (R): CB 33.400 33.400 35.251 -1.851 RESID 9 (R): H 7.350 7.350 8.421 -1.071 RESID 10 (I): N 114.000 114.000 119.450 -5.450 RESID 10 (I): HA 4.820 4.820 4.077 0.743 RESID 10 (I): C 173.000 173.000 174.519 -1.519 RESID 10 (I): CA 59.400 59.400 60.627 -1.227 RESID 10 (I): CB 40.900 40.900 39.880 1.020 RESID 10 (I): H 8.830 8.830 8.691 0.139 RESID 11 (Y): N 123.400 123.400 127.077 -3.677 RESID 11 (Y): HA 4.930 4.930 5.231 -0.301 RESID 11 (Y): C 173.000 173.000 173.234 -0.234 RESID 11 (Y): CA 56.000 56.000 55.559 0.441 RESID 11 (Y): CB 40.900 40.900 42.239 -1.339 RESID 11 (Y): H 8.690 8.690 9.021 -0.331 RESID 12 (V): N 126.300 126.300 127.077 -0.777 RESID 12 (V): HA 4.560 4.560 4.235 0.325 RESID 12 (V): C 174.100 174.100 174.059 0.041 RESID 12 (V): CA 60.200 60.200 60.559 -0.359 RESID 12 (V): CB 33.400 33.400 34.478 -1.078 RESID 12 (V): H 8.370 8.370 8.285 0.085 RESID 13 (G): N 113.000 113.000 112.084 0.916 RESID 13 (G): C 173.100 173.100 173.338 -0.238 RESID 13 (G): CA 43.300 43.300 43.081 0.219 RESID 13 (G): H 9.350 9.350 8.392 0.958 RESID 14 (N): N 113.900 113.900 117.840 -3.940 RESID 14 (N): HA 4.280 4.280 4.309 -0.029 RESID 14 (N): C 175.800 175.800 175.006 0.794 RESID 14 (N): CA 53.600 53.600 54.069 -0.469 RESID 14 (N): CB 37.700 37.700 37.120 0.580 RESID 14 (N): H 8.800 8.800 8.737 0.063 RESID 15 (L): N 115.800 115.800 115.194 0.606 RESID 15 (L): HA 4.990 4.990 4.473 0.517 RESID 15 (L): CA 55.600 55.600 54.011 1.589 RESID 15 (L): CB 41.600 41.600 40.883 0.717 RESID 15 (L): H 7.150 7.150 7.569 -0.419 RESID 16 (P): HA 4.070 4.070 4.462 -0.392 RESID 16 (P): C 171.500 171.500 177.505 -6.005 RESID 16 (P): CA 62.500 62.500 63.033 -0.533 RESID 16 (P): CB 32.000 32.000 32.116 -0.116 RESID 17 (S): N 115.200 115.200 113.638 1.562 RESID 17 (S): HA 4.300 4.300 4.030 0.270 RESID 17 (S): C 174.200 174.200 173.850 0.350 RESID 17 (S): CA 58.200 58.200 59.072 -0.872 RESID 17 (S): CB 63.900 63.900 62.479 1.421 RESID 17 (S): H 8.470 8.470 8.713 -0.243 RESID 18 (H): N 120.800 120.800 118.071 2.729 RESID 18 (H): HA 4.550 4.550 4.105 0.445 RESID 18 (H): C 175.100 175.100 174.569 0.531 RESID 18 (H): CA 55.500 55.500 56.451 -0.951 RESID 18 (H): CB 29.300 29.300 28.524 0.776 RESID 18 (H): H 8.540 8.540 7.746 0.794 RESID 19 (V): N 115.700 115.700 115.819 -0.119 RESID 19 (V): HA 4.260 4.260 4.002 0.258 RESID 19 (V): C 174.000 174.000 175.812 -1.812 RESID 19 (V): CA 61.900 61.900 63.120 -1.220 RESID 19 (V): CB 32.600 32.600 31.829 0.770 RESID 19 (V): H 6.650 6.650 7.275 -0.625 RESID 20 (S): N 118.800 118.800 122.615 -3.815 RESID 20 (S): HA 4.710 4.710 4.291 0.419 RESID 20 (S): C 175.900 175.900 175.504 0.396 RESID 20 (S): CA 55.800 55.800 58.090 -2.290 RESID 20 (S): CB 66.600 66.600 64.589 2.011 RESID 20 (S): H 8.930 8.930 7.987 0.943 RESID 21 (S): N 117.100 117.100 121.174 -4.074 RESID 21 (S): HA 3.880 3.880 4.099 -0.219 RESID 21 (S): C 176.200 176.200 176.187 0.013 RESID 21 (S): CA 62.300 62.300 61.398 0.902 RESID 21 (S): CB 66.800 66.800 63.044 3.756 RESID 21 (S): H 9.080 9.080 8.795 0.285 RESID 22 (R): N 121.200 121.200 119.890 1.310 RESID 22 (R): HA 3.990 3.990 4.412 -0.422 RESID 22 (R): C 177.900 177.900 178.855 -0.955 RESID 22 (R): CA 58.700 58.700 58.680 0.020 RESID 22 (R): CB 29.600 29.600 29.433 0.167 RESID 22 (R): H 7.940 7.940 8.541 -0.601 RESID 23 (D): N 118.800 118.800 120.047 -1.247 RESID 23 (D): HA 4.390 4.390 4.486 -0.096 RESID 23 (D): C 179.200 179.200 178.451 0.749 RESID 23 (D): CA 57.300 57.300 57.056 0.244 RESID 23 (D): CB 41.000 41.000 40.417 0.583 RESID 23 (D): H 7.480 7.480 7.754 -0.274 RESID 24 (V): N 119.500 119.500 119.383 0.117 RESID 24 (V): HA 3.370 3.370 3.592 -0.222 RESID 24 (V): C 177.500 177.500 177.441 0.059 RESID 24 (V): CA 66.900 66.900 65.937 0.963 RESID 24 (V): CB 31.400 31.400 31.380 0.020 RESID 24 (V): H 7.450 7.450 7.386 0.064 RESID 25 (E): N 121.400 121.400 120.856 0.544 RESID 25 (E): HA 3.570 3.570 4.168 -0.598 RESID 25 (E): C 178.400 178.400 178.966 -0.566 RESID 25 (E): CA 60.600 60.600 60.232 0.368 RESID 25 (E): CB 29.600 29.600 29.491 0.109 RESID 25 (E): H 8.580 8.580 8.717 -0.137 RESID 26 (N): N 114.800 114.800 116.071 -1.271 RESID 26 (N): HA 4.320 4.320 4.555 -0.235 RESID 26 (N): C 177.400 177.400 176.920 0.480 RESID 26 (N): CA 55.900 55.900 55.861 0.039 RESID 26 (N): CB 37.900 37.900 38.823 -0.923 RESID 26 (N): H 8.180 8.180 7.905 0.275 RESID 27 (E): N 118.900 118.900 119.311 -0.411 RESID 27 (E): HA 4.140 4.140 4.253 -0.113 RESID 27 (E): C 176.400 176.400 178.923 -2.523 RESID 27 (E): CA 57.400 57.400 58.527 -1.127 RESID 27 (E): CB 29.400 29.400 29.885 -0.485 RESID 27 (E): H 7.340 7.340 7.511 -0.171 RESID 28 (F): N 114.100 114.100 119.564 -5.464 RESID 28 (F): HA 4.550 4.550 4.419 0.131 RESID 28 (F): C 176.300 176.300 178.483 -2.183 RESID 28 (F): CA 60.000 60.000 61.533 -1.533 RESID 28 (F): CB 40.800 40.800 38.487 2.313 RESID 28 (F): H 7.660 7.660 8.749 -1.089 RESID 29 (R): N 121.700 121.700 118.142 3.558 RESID 29 (R): HA 4.410 4.410 4.325 0.085 RESID 29 (R): C 177.100 177.100 177.454 -0.354 RESID 29 (R): CA 58.200 58.200 58.714 -0.514 RESID 29 (R): CB 29.300 29.300 30.085 -0.785 RESID 29 (R): H 8.120 8.120 7.917 0.203 RESID 30 (K): N 117.200 117.200 117.698 -0.498 RESID 30 (K): HA 3.830 3.830 4.174 -0.344 RESID 30 (K): C 177.100 177.100 177.571 -0.471 RESID 30 (K): CA 57.800 57.800 57.850 -0.050 RESID 30 (K): CB 31.100 31.100 32.365 -1.266 RESID 30 (K): H 7.630 7.630 7.844 -0.214 RESID 31 (Y): N 117.100 117.100 117.917 -0.817 RESID 31 (Y): HA 4.150 4.150 4.725 -0.575 RESID 31 (Y): C 174.400 174.400 175.696 -1.296 RESID 31 (Y): CA 59.900 59.900 59.187 0.713 RESID 31 (Y): CB 37.900 37.900 40.093 -2.193 RESID 31 (Y): H 7.410 7.410 8.213 -0.803 RESID 32 (G): N 104.100 104.100 104.238 -0.138 RESID 32 (G): C 177.000 177.000 171.766 5.234 RESID 32 (G): CA 44.500 44.500 44.567 -0.067 RESID 32 (G): H 7.240 7.240 7.971 -0.731 RESID 33 (N): N 115.300 115.300 118.650 -3.350 RESID 33 (N): HA 4.440 4.440 4.864 -0.424 RESID 33 (N): C 175.500 175.500 173.845 1.655 RESID 33 (N): CA 54.300 54.300 52.913 1.387 RESID 33 (N): CB 38.400 38.400 39.764 -1.365 RESID 33 (N): H 8.460 8.460 8.083 0.377 RESID 34 (I): N 126.700 126.700 125.021 1.679 RESID 34 (I): HA 3.790 3.790 4.883 -1.093 RESID 34 (I): C 175.600 175.600 175.577 0.023 RESID 34 (I): CA 61.300 61.300 59.336 1.964 RESID 34 (I): CB 40.000 40.000 39.435 0.565 RESID 34 (I): H 8.050 8.050 8.561 -0.511 RESID 35 (L): N 127.400 127.400 128.951 -1.551 RESID 35 (L): HA 4.160 4.160 4.379 -0.219 RESID 35 (L): C 177.200 177.200 176.545 0.655 RESID 35 (L): CA 55.500 55.500 56.416 -0.916 RESID 35 (L): CB 42.700 42.700 42.776 -0.076 RESID 35 (L): H 8.780 8.780 9.219 -0.439 RESID 36 (K): N 117.000 117.000 114.022 2.978 RESID 36 (K): HA 4.240 4.240 4.636 -0.396 RESID 36 (K): C 173.600 173.600 174.077 -0.477 RESID 36 (K): CA 55.900 55.900 55.670 0.230 RESID 36 (K): CB 36.600 36.600 34.674 1.926 RESID 36 (K): H 7.110 7.110 7.659 -0.549 RESID 37 (C): N 125.400 125.400 117.751 7.649 RESID 37 (C): HA 4.700 4.700 5.411 -0.711 RESID 37 (C): C 171.600 171.600 173.044 -1.444 RESID 37 (C): CA 57.900 57.900 57.050 0.850 RESID 37 (C): CB 27.100 27.100 31.569 -4.469 RESID 37 (C): H 8.610 8.610 8.551 0.059 RESID 38 (D): N 128.200 128.200 120.229 7.971 RESID 38 (D): HA 4.950 4.950 5.064 -0.114 RESID 38 (D): C 174.300 174.300 173.876 0.424 RESID 38 (D): CA 53.200 53.200 53.601 -0.401 RESID 38 (D): CB 44.300 44.300 45.103 -0.803 RESID 38 (D): H 8.290 8.290 8.642 -0.352 RESID 39 (V): N 123.500 123.500 120.490 3.010 RESID 39 (V): HA 4.300 4.300 4.713 -0.413 RESID 39 (V): C 175.000 175.000 175.355 -0.355 RESID 39 (V): CA 61.700 61.700 61.326 0.374 RESID 39 (V): CB 33.100 33.100 33.323 -0.223 RESID 39 (V): H 8.380 8.380 8.540 -0.160 RESID 40 (K): N 129.100 129.100 127.265 1.835 RESID 40 (K): HA 4.320 4.320 4.564 -0.244 RESID 40 (K): C 173.700 173.700 175.387 -1.687 RESID 40 (K): CA 53.900 53.900 56.005 -2.104 RESID 40 (K): CB 35.500 35.500 34.112 1.388 RESID 40 (K): H 8.680 8.680 9.191 -0.511 RESID 41 (K): N 117.300 117.300 121.447 -4.147 RESID 41 (K): HA 4.980 4.980 5.055 -0.075 RESID 41 (K): C 177.800 177.800 175.574 2.226 RESID 41 (K): CA 54.600 54.600 54.243 0.357 RESID 41 (K): CB 35.000 35.000 35.136 -0.136 RESID 41 (K): H 7.900 7.900 8.232 -0.332 RESID 42 (T): N 113.200 113.200 115.329 -2.129 RESID 42 (T): HA 4.680 4.680 4.582 0.098 RESID 42 (T): C 176.900 176.900 174.237 2.663 RESID 42 (T): CA 60.200 60.200 60.407 -0.207 RESID 42 (T): CB 71.600 71.600 70.615 0.984 RESID 42 (T): H 8.730 8.730 8.591 0.139 RESID 43 (V): N 120.000 120.000 125.220 -5.220 RESID 43 (V): HA 3.920 3.920 3.898 0.022 RESID 43 (V): C 177.000 177.000 177.206 -0.206 RESID 43 (V): CA 64.700 64.700 64.457 0.243 RESID 43 (V): CB 31.800 31.800 31.963 -0.163 RESID 43 (V): H 8.730 8.730 8.799 -0.069 RESID 44 (S): N 113.400 113.400 114.752 -1.352 RESID 44 (S): HA 4.360 4.360 4.418 -0.058 RESID 44 (S): C 174.800 174.800 174.691 0.109 RESID 44 (S): CA 58.400 58.400 57.599 0.802 RESID 44 (S): CB 63.500 63.500 61.802 1.698 RESID 44 (S): H 7.760 7.760 8.287 -0.527 RESID 45 (G): N 110.200 110.200 109.326 0.874 RESID 45 (G): C 173.500 173.500 173.819 -0.319 RESID 45 (G): CA 45.300 45.300 45.851 -0.551 RESID 45 (G): H 7.820 7.820 7.813 0.007 RESID 46 (A): N 123.900 123.900 121.639 2.261 RESID 46 (A): HA 4.390 4.390 4.733 -0.343 RESID 46 (A): C 176.100 176.100 174.920 1.180 RESID 46 (A): CA 51.900 51.900 50.726 1.174 RESID 46 (A): CB 19.800 19.800 21.824 -2.024 RESID 46 (A): H 7.440 7.440 7.528 -0.088 RESID 47 (A): N 123.100 123.100 121.936 1.164 RESID 47 (A): HA 5.200 5.200 4.715 0.485 RESID 47 (A): C 176.100 176.100 175.004 1.096 RESID 47 (A): CA 50.900 50.900 50.724 0.177 RESID 47 (A): CB 21.900 21.900 22.265 -0.365 RESID 47 (A): H 8.350 8.350 8.130 0.220 RESID 48 (F): N 118.700 118.700 118.784 -0.084 RESID 48 (F): HA 5.030 5.030 5.311 -0.281 RESID 48 (F): C 171.600 171.600 174.191 -2.591 RESID 48 (F): CA 55.700 55.700 54.750 0.950 RESID 48 (F): CB 41.200 41.200 42.084 -0.883 RESID 48 (F): H 8.550 8.550 8.573 -0.023 RESID 49 (A): N 120.400 120.400 125.014 -4.614 RESID 49 (A): HA 5.330 5.330 5.068 0.262 RESID 49 (A): C 175.500 175.500 175.461 0.039 RESID 49 (A): CA 49.300 49.300 50.392 -1.092 RESID 49 (A): CB 23.700 23.700 20.971 2.729 RESID 49 (A): H 9.240 9.240 8.964 0.276 RESID 50 (F): N 115.000 115.000 120.327 -5.327 RESID 50 (F): HA 5.600 5.600 5.670 -0.070 RESID 50 (F): C 176.000 176.000 174.655 1.345 RESID 50 (F): CA 56.500 56.500 56.307 0.193 RESID 50 (F): CB 42.200 42.200 43.753 -1.553 RESID 50 (F): H 7.920 7.920 8.856 -0.936 RESID 51 (I): N 123.000 123.000 120.391 2.609 RESID 51 (I): HA 4.450 4.450 4.690 -0.240 RESID 51 (I): C 173.700 173.700 174.760 -1.060 RESID 51 (I): CA 60.200 60.200 60.669 -0.469 RESID 51 (I): CB 40.700 40.700 41.594 -0.894 RESID 51 (I): H 8.490 8.490 8.640 -0.150 RESID 52 (E): N 126.600 126.600 127.102 -0.502 RESID 52 (E): HA 4.770 4.770 4.913 -0.143 RESID 52 (E): C 175.300 175.300 175.346 -0.046 RESID 52 (E): CA 54.700 54.700 56.884 -2.184 RESID 52 (E): CB 31.500 31.500 31.102 0.398 RESID 52 (E): H 8.610 8.610 8.889 -0.279 RESID 53 (F): N 126.100 126.100 126.316 -0.216 RESID 53 (F): HA 4.800 4.800 5.304 -0.504 RESID 53 (F): C 175.400 175.400 174.357 1.043 RESID 53 (F): CA 58.200 58.200 56.603 1.597 RESID 53 (F): CB 40.900 40.900 43.460 -2.560 RESID 53 (F): H 8.800 8.800 9.183 -0.383 RESID 54 (E): N 120.700 120.700 125.242 -4.542 RESID 54 (E): HA 3.930 3.930 4.109 -0.179 RESID 54 (E): C 175.300 175.300 176.001 -0.701 RESID 54 (E): CA 59.100 59.100 58.620 0.480 RESID 54 (E): CB 30.800 30.800 30.402 0.397 RESID 54 (E): H 8.160 8.160 8.319 -0.159 RESID 55 (D): N 117.900 117.900 119.887 -1.987 RESID 55 (D): HA 4.920 4.920 4.732 0.188 RESID 55 (D): C 176.400 176.400 175.548 0.852 RESID 55 (D): CA 52.400 52.400 52.661 -0.261 RESID 55 (D): CB 44.400 44.400 39.877 4.522 RESID 55 (D): H 8.740 8.740 7.818 0.922 RESID 56 (A): N 128.900 128.900 125.020 3.880 RESID 56 (A): HA 3.830 3.830 2.875 0.955 RESID 56 (A): C 179.800 179.800 177.939 1.861 RESID 56 (A): CA 55.200 55.200 55.156 0.044 RESID 56 (A): CB 18.900 18.900 18.958 -0.058 RESID 56 (A): H 8.800 8.800 7.735 1.065 RESID 57 (R): N 119.200 119.200 113.422 5.778 RESID 57 (R): HA 3.890 3.890 4.317 -0.427 RESID 57 (R): C 178.000 178.000 176.363 1.637 RESID 57 (R): CA 58.900 58.900 57.284 1.616 RESID 57 (R): CB 29.300 29.300 29.754 -0.454 RESID 57 (R): H 8.950 8.950 8.023 0.927 RESID 58 (D): N 120.900 120.900 121.498 -0.598 RESID 58 (D): HA 4.090 4.090 4.583 -0.493 RESID 58 (D): C 176.700 176.700 177.741 -1.041 RESID 58 (D): CA 56.500 56.500 56.602 -0.102 RESID 58 (D): CB 39.900 39.900 41.090 -1.190 RESID 58 (D): H 7.020 7.020 7.768 -0.748 RESID 59 (A): N 119.700 119.700 121.845 -2.145 RESID 59 (A): HA 3.080 3.080 4.781 -1.701 RESID 59 (A): C 178.100 178.100 179.589 -1.489 RESID 59 (A): CA 54.300 54.300 53.987 0.313 RESID 59 (A): CB 18.400 18.400 18.556 -0.156 RESID 59 (A): H 6.440 6.440 8.514 -2.074 RESID 60 (A): N 117.600 117.600 123.345 -5.745 RESID 60 (A): HA 3.830 3.830 4.096 -0.266 RESID 60 (A): C 180.900 180.900 178.895 2.005 RESID 60 (A): CA 54.900 54.900 54.898 0.002 RESID 60 (A): CB 17.700 17.700 18.114 -0.414 RESID 60 (A): H 7.330 7.330 7.974 -0.644 RESID 61 (D): N 120.100 120.100 118.968 1.132 RESID 61 (D): HA 4.210 4.210 4.438 -0.228 RESID 61 (D): C 176.700 176.700 178.137 -1.437 RESID 61 (D): CA 57.100 57.100 57.388 -0.288 RESID 61 (D): CB 40.100 40.100 40.477 -0.377 RESID 61 (D): H 7.590 7.590 8.094 -0.504 RESID 62 (A): N 122.200 122.200 119.837 2.363 RESID 62 (A): HA 2.420 2.420 4.065 -1.645 RESID 62 (A): C 179.300 179.300 178.332 0.968 RESID 62 (A): CA 54.600 54.600 54.125 0.475 RESID 62 (A): CB 19.100 19.100 18.814 0.286 RESID 62 (A): H 7.440 7.440 7.927 -0.487 RESID 63 (I): N 116.700 116.700 118.044 -1.344 RESID 63 (I): HA 3.240 3.240 4.228 -0.988 RESID 63 (I): C 177.800 177.800 177.271 0.529 RESID 63 (I): CA 65.600 65.600 61.899 3.701 RESID 63 (I): CB 38.900 38.900 39.269 -0.369 RESID 63 (I): H 7.540 7.540 7.514 0.026 RESID 64 (K): N 117.400 117.400 120.566 -3.166 RESID 64 (K): HA 3.900 3.900 4.240 -0.340 RESID 64 (K): C 178.900 178.900 177.860 1.040 RESID 64 (K): CA 58.800 58.800 58.114 0.686 RESID 64 (K): CB 32.600 32.600 32.342 0.258 RESID 64 (K): H 7.490 7.490 8.450 -0.960 RESID 65 (E): N 113.800 113.800 116.428 -2.628 RESID 65 (E): HA 4.160 4.160 4.466 -0.306 RESID 65 (E): C 178.300 178.300 176.644 1.656 RESID 65 (E): CA 58.300 58.300 56.604 1.696 RESID 65 (E): CB 30.700 30.700 30.198 0.502 RESID 65 (E): H 7.960 7.960 8.017 -0.057 RESID 66 (K): N 114.700 114.700 118.767 -4.067 RESID 66 (K): HA 4.470 4.470 4.582 -0.112 RESID 66 (K): C 177.500 177.500 176.473 1.027 RESID 66 (K): CA 54.400 54.400 55.712 -1.312 RESID 66 (K): CB 33.000 33.000 33.667 -0.667 RESID 66 (K): H 8.050 8.050 7.980 0.070 RESID 67 (D): N 118.800 118.800 121.367 -2.567 RESID 67 (D): HA 4.220 4.220 4.472 -0.252 RESID 67 (D): C 177.700 177.700 177.414 0.286 RESID 67 (D): CA 58.400 58.400 54.703 3.697 RESID 67 (D): CB 41.400 41.400 41.290 0.110 RESID 67 (D): H 7.620 7.620 7.906 -0.286 RESID 68 (G): N 115.600 115.600 107.927 7.673 RESID 68 (G): C 173.800 173.800 174.692 -0.892 RESID 68 (G): CA 45.900 45.900 44.800 1.100 RESID 68 (G): H 8.470 8.470 8.606 -0.136 RESID 69 (C): N 119.200 119.200 119.990 -0.790 RESID 69 (C): HA 4.160 4.160 4.536 -0.376 RESID 69 (C): C 172.600 172.600 174.241 -1.641 RESID 69 (C): CA 58.000 58.000 57.623 0.377 RESID 69 (C): CB 28.700 28.700 28.474 0.226 RESID 69 (C): H 7.890 7.890 7.981 -0.091 RESID 70 (D): N 122.200 122.200 124.387 -2.187 RESID 70 (D): HA 4.830 4.830 5.016 -0.186 RESID 70 (D): C 176.400 176.400 174.351 2.049 RESID 70 (D): CA 54.700 54.700 53.931 0.770 RESID 70 (D): CB 42.700 42.700 44.456 -1.756 RESID 70 (D): H 8.360 8.360 8.665 -0.305 RESID 71 (F): N 127.600 127.600 122.417 5.183 RESID 71 (F): HA 4.600 4.600 4.877 -0.277 RESID 71 (F): C 173.600 173.600 174.992 -1.392 RESID 71 (F): CA 56.800 56.800 57.461 -0.661 RESID 71 (F): CB 40.700 40.700 42.277 -1.577 RESID 71 (F): H 9.390 9.390 8.493 0.897 RESID 72 (E): N 123.900 123.900 118.244 5.656 RESID 72 (E): HA 3.540 3.540 3.810 -0.270 RESID 72 (E): C 175.500 175.500 174.980 0.520 RESID 72 (E): CA 56.700 56.700 56.841 -0.141 RESID 72 (E): CB 27.300 27.300 28.712 -1.411 RESID 72 (E): H 8.940 8.940 7.930 1.010 RESID 73 (G): N 105.200 105.200 105.275 -0.075 RESID 73 (G): C 174.100 174.100 173.992 0.108 RESID 73 (G): CA 45.600 45.600 45.125 0.475 RESID 73 (G): H 8.350 8.350 7.904 0.446 RESID 74 (N): N 121.000 121.000 120.725 0.275 RESID 74 (N): HA 4.760 4.760 4.767 -0.007 RESID 74 (N): C 174.000 174.000 173.789 0.211 RESID 74 (N): CA 50.900 50.900 53.373 -2.473 RESID 74 (N): CB 39.700 39.700 39.088 0.612 RESID 74 (N): H 7.740 7.740 8.566 -0.826 RESID 75 (K): N 121.400 121.400 119.456 1.944 RESID 75 (K): HA 4.470 4.470 5.051 -0.581 RESID 75 (K): C 176.900 176.900 175.314 1.586 RESID 75 (K): CA 55.300 55.300 55.643 -0.343 RESID 75 (K): CB 31.900 31.900 34.416 -2.516 RESID 75 (K): H 8.380 8.380 8.392 -0.012 RESID 76 (L): N 127.400 127.400 125.521 1.879 RESID 76 (L): HA 4.430 4.430 4.551 -0.121 RESID 76 (L): C 177.600 177.600 173.892 3.708 RESID 76 (L): CA 55.300 55.300 55.747 -0.447 RESID 76 (L): CB 43.100 43.100 46.035 -2.934 RESID 76 (L): H 8.950 8.950 9.175 -0.226 RESID 77 (R): N 121.800 121.800 126.676 -4.876 RESID 77 (R): HA 4.900 4.900 4.896 0.004 RESID 77 (R): C 174.700 174.700 173.492 1.208 RESID 77 (R): CA 54.000 54.000 55.279 -1.280 RESID 77 (R): CB 32.300 32.300 34.172 -1.872 RESID 77 (R): H 7.530 7.530 8.593 -1.063 RESID 78 (V): N 127.000 127.000 124.174 2.826 RESID 78 (V): HA 5.280 5.280 4.647 0.633 RESID 78 (V): C 174.200 174.200 174.611 -0.411 RESID 78 (V): CA 61.200 61.200 60.996 0.204 RESID 78 (V): CB 33.400 33.400 35.768 -2.368 RESID 78 (V): H 9.660 9.660 8.513 1.147 RESID 79 (E): N 121.900 121.900 125.187 -3.287 RESID 79 (E): HA 4.710 4.710 4.711 -0.001 RESID 79 (E): C 174.600 174.600 174.205 0.395 RESID 79 (E): CA 53.900 53.900 54.848 -0.948 RESID 79 (E): CB 34.400 34.400 34.344 0.056 RESID 79 (E): H 8.980 8.980 8.761 0.219 RESID 80 (V): N 121.300 121.300 121.022 0.278 RESID 80 (V): HA 4.370 4.370 4.411 -0.041 RESID 80 (V): CA 61.000 61.000 58.244 2.756 RESID 80 (V): CB 32.100 32.100 31.311 0.789 RESID 80 (V): H 8.410 8.410 8.464 -0.054 RESID 81 (P): HA 4.260 4.260 4.381 -0.121 RESID 81 (P): C 176.100 176.100 176.873 -0.773 RESID 81 (P): CA 63.100 63.100 64.656 -1.556 RESID 81 (P): CB 32.100 32.100 31.532 0.568 RESID 82 (F): N 122.200 122.200 116.771 5.429 RESID 82 (F): HA 4.290 4.290 4.602 -0.312 RESID 82 (F): C 175.300 175.300 175.677 -0.377 RESID 82 (F): CA 58.100 58.100 55.458 2.642 RESID 82 (F): CB 39.400 39.400 37.306 2.094 RESID 82 (F): H 8.150 8.150 7.261 0.889 RESID 83 (N): N 120.800 120.800 120.028 0.772 RESID 83 (N): HA 4.440 4.440 4.700 -0.260 RESID 83 (N): C 174.100 174.100 174.561 -0.461 RESID 83 (N): CA 52.700 52.700 53.211 -0.511 RESID 83 (N): CB 38.700 38.700 36.718 1.982 RESID 83 (N): H 8.110 8.110 7.968 0.142 RESID 84 (A): N 123.700 123.700 125.209 -1.509 RESID 84 (A): HA 4.080 4.080 4.702 -0.622 RESID 84 (A): C 177.100 177.100 177.586 -0.486 RESID 84 (A): CA 52.400 52.400 51.328 1.072 RESID 84 (A): CB 19.100 19.100 20.693 -1.593 RESID 84 (A): H 8.020 8.020 8.468 -0.448 RESID 85 (R): N 120.200 120.200 115.352 4.848 RESID 85 (R): HA 4.150 4.150 3.990 0.160 RESID 85 (R): C 175.200 175.200 176.470 -1.270 RESID 85 (R): CA 56.000 56.000 57.870 -1.870 RESID 85 (R): CB 30.800 30.800 27.770 3.030 RESID 85 (R): H 8.040 8.040 8.836 -0.796 N HA C CA CB H RESID 1 (M): -0.014 -0.465 1.020 1.424 -3.499 -0.391 RESID 2 (V): 1.818 -0.454 1.222 0.603 -2.392 -0.044 RESID 3 (I): 2.276 -0.396 -1.059 -0.226 -1.591 -0.250 RESID 4 (R): 0.491 -0.060 0.648 -0.580 1.132 -0.368 RESID 5 (E): 4.918 -0.314 0.402 1.004 -1.528 0.846 RESID 6 (S): -3.494 0.094 -0.293 -1.404 0.319 -0.191 RESID 7 (V): -0.910 0.418 0.111 -0.613 1.272 -0.097 RESID 8 (S): -3.400 -0.304 -1.446 -0.903 0.035 0.023 RESID 9 (R): -2.187 -0.044 -0.136 -0.606 -1.851 -1.071 RESID 10 (I): -5.450 0.743 -1.519 -1.227 1.020 0.139 RESID 11 (Y): -3.677 -0.301 -0.234 0.441 -1.339 -0.331 RESID 12 (V): -0.777 0.325 0.041 -0.359 -1.078 0.085 RESID 13 (G): 0.916 ----- -0.238 0.219 ----- 0.958 RESID 14 (N): -3.940 -0.029 0.794 -0.469 0.580 0.063 RESID 15 (L): 0.606 0.517 ----- 1.589 0.717 -0.419 RESID 16 (P): ----- -0.392 -6.005 -0.533 -0.116 ----- RESID 17 (S): 1.562 0.270 0.350 -0.872 1.421 -0.243 RESID 18 (H): 2.729 0.445 0.531 -0.951 0.776 0.794 RESID 19 (V): -0.119 0.258 -1.812 -1.220 0.770 -0.625 RESID 20 (S): -3.815 0.419 0.396 -2.290 2.011 0.943 RESID 21 (S): -4.074 -0.219 0.013 0.902 3.756 0.285 RESID 22 (R): 1.310 -0.422 -0.955 0.020 0.167 -0.601 RESID 23 (D): -1.247 -0.096 0.749 0.244 0.583 -0.274 RESID 24 (V): 0.117 -0.222 0.059 0.963 0.020 0.064 RESID 25 (E): 0.544 -0.598 -0.566 0.368 0.109 -0.137 RESID 26 (N): -1.271 -0.235 0.480 0.039 -0.923 0.275 RESID 27 (E): -0.411 -0.113 -2.523 -1.127 -0.485 -0.171 RESID 28 (F): -5.464 0.131 -2.183 -1.533 2.313 -1.089 RESID 29 (R): 3.558 0.085 -0.354 -0.514 -0.785 0.203 RESID 30 (K): -0.498 -0.344 -0.471 -0.050 -1.266 -0.214 RESID 31 (Y): -0.817 -0.575 -1.296 0.713 -2.193 -0.803 RESID 32 (G): -0.138 ----- 5.234 -0.067 ----- -0.731 RESID 33 (N): -3.350 -0.424 1.655 1.387 -1.365 0.377 RESID 34 (I): 1.679 -1.093 0.023 1.964 0.565 -0.511 RESID 35 (L): -1.551 -0.219 0.655 -0.916 -0.076 -0.439 RESID 36 (K): 2.978 -0.396 -0.477 0.230 1.926 -0.549 RESID 37 (C): 7.649 -0.711 -1.444 0.850 -4.469 0.059 RESID 38 (D): 7.971 -0.114 0.424 -0.401 -0.803 -0.352 RESID 39 (V): 3.010 -0.413 -0.355 0.374 -0.223 -0.160 RESID 40 (K): 1.835 -0.244 -1.687 -2.104 1.388 -0.511 RESID 41 (K): -4.147 -0.075 2.226 0.357 -0.136 -0.332 RESID 42 (T): -2.129 0.098 2.663 -0.207 0.984 0.139 RESID 43 (V): -5.220 0.022 -0.206 0.243 -0.163 -0.069 RESID 44 (S): -1.352 -0.058 0.109 0.802 1.698 -0.527 RESID 45 (G): 0.874 ----- -0.319 -0.551 ----- 0.007 RESID 46 (A): 2.261 -0.343 1.180 1.174 -2.024 -0.088 RESID 47 (A): 1.164 0.485 1.096 0.177 -0.365 0.220 RESID 48 (F): -0.084 -0.281 -2.591 0.950 -0.883 -0.023 RESID 49 (A): -4.614 0.262 0.039 -1.092 2.729 0.276 RESID 50 (F): -5.327 -0.070 1.345 0.193 -1.553 -0.936 RESID 51 (I): 2.609 -0.240 -1.060 -0.469 -0.894 -0.150 RESID 52 (E): -0.502 -0.143 -0.046 -2.184 0.398 -0.279 RESID 53 (F): -0.216 -0.504 1.043 1.597 -2.560 -0.383 RESID 54 (E): -4.542 -0.179 -0.701 0.480 0.397 -0.159 RESID 55 (D): -1.987 0.188 0.852 -0.261 4.522 0.922 RESID 56 (A): 3.880 0.955 1.861 0.044 -0.058 1.065 RESID 57 (R): 5.778 -0.427 1.637 1.616 -0.454 0.927 RESID 58 (D): -0.598 -0.493 -1.041 -0.102 -1.190 -0.748 RESID 59 (A): -2.145 -1.701 -1.489 0.313 -0.156 -2.074 RESID 60 (A): -5.745 -0.266 2.005 0.002 -0.414 -0.644 RESID 61 (D): 1.132 -0.228 -1.437 -0.288 -0.377 -0.504 RESID 62 (A): 2.363 -1.645 0.968 0.475 0.286 -0.487 RESID 63 (I): -1.344 -0.988 0.529 3.701 -0.369 0.026 RESID 64 (K): -3.166 -0.340 1.040 0.686 0.258 -0.960 RESID 65 (E): -2.628 -0.306 1.656 1.696 0.502 -0.057 RESID 66 (K): -4.067 -0.112 1.027 -1.312 -0.667 0.070 RESID 67 (D): -2.567 -0.252 0.286 3.697 0.110 -0.286 RESID 68 (G): 7.673 ----- -0.892 1.100 ----- -0.136 RESID 69 (C): -0.790 -0.376 -1.641 0.377 0.226 -0.091 RESID 70 (D): -2.187 -0.186 2.049 0.770 -1.756 -0.305 RESID 71 (F): 5.183 -0.277 -1.392 -0.661 -1.577 0.897 RESID 72 (E): 5.656 -0.270 0.520 -0.141 -1.411 1.010 RESID 73 (G): -0.075 ----- 0.108 0.475 ----- 0.446 RESID 74 (N): 0.275 -0.007 0.211 -2.473 0.612 -0.826 RESID 75 (K): 1.944 -0.581 1.586 -0.343 -2.516 -0.012 RESID 76 (L): 1.879 -0.121 3.708 -0.447 -2.934 -0.226 RESID 77 (R): -4.876 0.004 1.208 -1.280 -1.872 -1.063 RESID 78 (V): 2.826 0.633 -0.411 0.204 -2.368 1.147 RESID 79 (E): -3.287 -0.001 0.395 -0.948 0.056 0.219 RESID 80 (V): 0.278 -0.041 ----- 2.756 0.789 -0.054 RESID 81 (P): ----- -0.121 -0.773 -1.556 0.568 ----- RESID 82 (F): 5.429 -0.312 -0.377 2.642 2.094 0.889 RESID 83 (N): 0.772 -0.260 -0.461 -0.511 1.982 0.142 RESID 84 (A): -1.509 -0.622 -0.486 1.072 -1.593 -0.448 RESID 85 (R): 4.848 0.160 -1.270 -1.870 3.030 -0.796 DATA CS_STAT_INFO N RMS: 3.249 ppm Count: 83 Average Difference: 0.107 +/- 3.267 ppm DATA CS_STAT_INFO HA RMS: 0.471 ppm Count: 91 Average Difference: 0.150 +/- 0.449 ppm DATA CS_STAT_INFO C RMS: 1.464 ppm Count: 84 Average Difference: -0.048 +/- 1.472 ppm DATA CS_STAT_INFO CA RMS: 1.195 ppm Count: 86 Average Difference: -0.044 +/- 1.201 ppm DATA CS_STAT_INFO CB RMS: 1.577 ppm Count: 81 Average Difference: 0.161 +/- 1.579 ppm DATA CS_STAT_INFO HN RMS: 0.583 ppm Count: 83 Average Difference: 0.117 +/- 0.575 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 0 (H): HA 4.590 4.590 4.417 0.173 RESID 0 (H): C 174.000 174.000 175.590 -1.590 RESID 0 (H): CA 55.300 55.300 57.127 -1.827 RESID 0 (H): CB 29.300 29.300 30.049 -0.749 RESID 1 (M): N 122.400 122.400 114.304 8.096 RESID 1 (M): HA 4.340 4.340 4.151 0.189 RESID 1 (M): C 175.600 175.600 175.405 0.195 RESID 1 (M): CA 55.600 55.600 55.527 0.073 RESID 1 (M): CB 32.800 32.800 30.339 2.461 RESID 1 (M): H 8.310 8.310 8.487 -0.177 RESID 2 (V): N 123.200 123.200 120.390 2.810 RESID 2 (V): HA 3.960 3.960 4.015 -0.055 RESID 2 (V): C 175.600 175.600 175.446 0.154 RESID 2 (V): CA 62.300 62.300 62.976 -0.676 RESID 2 (V): CB 32.300 32.300 32.487 -0.187 RESID 2 (V): H 8.180 8.180 7.861 0.319 RESID 3 (I): N 126.200 126.200 123.075 3.125 RESID 3 (I): HA 4.050 4.050 4.553 -0.503 RESID 3 (I): C 175.800 175.800 175.100 0.700 RESID 3 (I): CA 60.700 60.700 60.331 0.369 RESID 3 (I): CB 38.300 38.300 40.027 -1.727 RESID 3 (I): H 8.230 8.230 7.926 0.304 RESID 4 (R): N 126.100 126.100 123.295 2.805 RESID 4 (R): HA 4.180 4.180 3.980 0.200 RESID 4 (R): C 175.900 175.900 175.831 0.069 RESID 4 (R): CA 56.000 56.000 57.269 -1.269 RESID 4 (R): CB 30.700 30.700 30.044 0.655 RESID 4 (R): H 8.360 8.360 8.670 -0.310 RESID 5 (E): N 122.200 122.200 117.248 4.952 RESID 5 (E): HA 4.140 4.140 4.074 0.066 RESID 5 (E): C 176.100 176.100 175.308 0.792 RESID 5 (E): CA 56.600 56.600 58.516 -1.916 RESID 5 (E): CB 30.300 30.300 28.303 1.997 RESID 5 (E): H 8.400 8.400 8.681 -0.281 RESID 6 (S): N 116.200 116.200 113.212 2.988 RESID 6 (S): HA 4.350 4.350 4.645 -0.295 RESID 6 (S): C 174.300 174.300 173.212 1.088 RESID 6 (S): CA 58.200 58.200 57.461 0.739 RESID 6 (S): CB 63.800 63.800 64.768 -0.968 RESID 6 (S): H 8.270 8.270 7.620 0.650 RESID 7 (V): N 119.800 119.800 121.792 -1.992 RESID 7 (V): HA 4.300 4.300 4.366 -0.066 RESID 7 (V): C 175.500 175.500 174.899 0.601 RESID 7 (V): CA 61.700 61.700 61.892 -0.192 RESID 7 (V): CB 32.800 32.800 34.873 -2.073 RESID 7 (V): H 7.840 7.840 8.462 -0.622 RESID 8 (S): N 117.800 117.800 125.805 -8.005 RESID 8 (S): HA 4.240 4.240 4.532 -0.292 RESID 8 (S): C 172.500 172.500 173.739 -1.239 RESID 8 (S): CA 58.500 58.500 57.770 0.730 RESID 8 (S): CB 63.600 63.600 62.009 1.591 RESID 8 (S): H 8.530 8.530 8.952 -0.422 RESID 9 (R): N 123.000 123.000 124.571 -1.571 RESID 9 (R): HA 5.500 5.500 4.526 0.974 RESID 9 (R): C 175.000 175.000 176.056 -1.056 RESID 9 (R): CA 54.300 54.300 56.187 -1.887 RESID 9 (R): CB 33.400 33.400 30.758 2.642 RESID 9 (R): H 7.350 7.350 7.873 -0.523 RESID 10 (I): N 114.000 114.000 124.274 -10.274 RESID 10 (I): HA 4.820 4.820 4.040 0.780 RESID 10 (I): C 173.000 173.000 175.027 -2.027 RESID 10 (I): CA 59.400 59.400 61.304 -1.904 RESID 10 (I): CB 40.900 40.900 39.279 1.621 RESID 10 (I): H 8.830 8.830 8.688 0.142 RESID 11 (Y): N 123.400 123.400 125.200 -1.800 RESID 11 (Y): HA 4.930 4.930 5.251 -0.321 RESID 11 (Y): C 173.000 173.000 173.212 -0.212 RESID 11 (Y): CA 56.000 56.000 55.971 0.029 RESID 11 (Y): CB 40.900 40.900 42.326 -1.426 RESID 11 (Y): H 8.690 8.690 8.080 0.610 RESID 12 (V): N 126.300 126.300 124.544 1.756 RESID 12 (V): HA 4.560 4.560 3.927 0.633 RESID 12 (V): C 174.100 174.100 173.708 0.392 RESID 12 (V): CA 60.200 60.200 61.004 -0.804 RESID 12 (V): CB 33.400 33.400 35.681 -2.281 RESID 12 (V): H 8.370 8.370 7.818 0.552 RESID 13 (G): N 113.000 113.000 110.925 2.075 RESID 13 (G): C 173.100 173.100 173.129 -0.029 RESID 13 (G): CA 43.300 43.300 43.438 -0.138 RESID 13 (G): H 9.350 9.350 8.559 0.791 RESID 14 (N): N 113.900 113.900 120.143 -6.243 RESID 14 (N): HA 4.280 4.280 4.238 0.042 RESID 14 (N): C 175.800 175.800 175.055 0.745 RESID 14 (N): CA 53.600 53.600 53.837 -0.236 RESID 14 (N): CB 37.700 37.700 38.334 -0.634 RESID 14 (N): H 8.800 8.800 8.476 0.324 RESID 15 (L): N 115.800 115.800 115.955 -0.155 RESID 15 (L): HA 4.990 4.990 4.559 0.431 RESID 15 (L): CA 55.600 55.600 53.056 2.544 RESID 15 (L): CB 41.600 41.600 40.635 0.965 RESID 15 (L): H 7.150 7.150 7.373 -0.223 RESID 16 (P): HA 4.070 4.070 4.395 -0.325 RESID 16 (P): C 171.500 171.500 177.059 -5.559 RESID 16 (P): CA 62.500 62.500 63.179 -0.679 RESID 16 (P): CB 32.000 32.000 31.407 0.594 RESID 17 (S): N 115.200 115.200 117.216 -2.016 RESID 17 (S): HA 4.300 4.300 4.073 0.227 RESID 17 (S): C 174.200 174.200 173.951 0.249 RESID 17 (S): CA 58.200 58.200 58.186 0.014 RESID 17 (S): CB 63.900 63.900 63.613 0.287 RESID 17 (S): H 8.470 8.470 8.581 -0.111 RESID 18 (H): N 120.800 120.800 121.725 -0.925 RESID 18 (H): HA 4.550 4.550 4.571 -0.021 RESID 18 (H): C 175.100 175.100 175.622 -0.522 RESID 18 (H): CA 55.500 55.500 54.964 0.536 RESID 18 (H): CB 29.300 29.300 29.385 -0.085 RESID 18 (H): H 8.540 8.540 8.409 0.131 RESID 19 (V): N 115.700 115.700 123.341 -7.641 RESID 19 (V): HA 4.260 4.260 4.180 0.080 RESID 19 (V): C 174.000 174.000 175.034 -1.034 RESID 19 (V): CA 61.900 61.900 62.620 -0.720 RESID 19 (V): CB 32.600 32.600 32.749 -0.150 RESID 19 (V): H 6.650 6.650 7.711 -1.061 RESID 20 (S): N 118.800 118.800 120.299 -1.499 RESID 20 (S): HA 4.710 4.710 4.603 0.107 RESID 20 (S): C 175.900 175.900 175.586 0.314 RESID 20 (S): CA 55.800 55.800 57.314 -1.514 RESID 20 (S): CB 66.600 66.600 64.517 2.083 RESID 20 (S): H 8.930 8.930 8.484 0.446 RESID 21 (S): N 117.100 117.100 122.004 -4.904 RESID 21 (S): HA 3.880 3.880 4.118 -0.238 RESID 21 (S): C 176.200 176.200 176.217 -0.017 RESID 21 (S): CA 62.300 62.300 62.163 0.137 RESID 21 (S): CB 66.800 66.800 62.939 3.861 RESID 21 (S): H 9.080 9.080 9.179 -0.099 RESID 22 (R): N 121.200 121.200 120.145 1.055 RESID 22 (R): HA 3.990 3.990 4.202 -0.212 RESID 22 (R): C 177.900 177.900 178.396 -0.496 RESID 22 (R): CA 58.700 58.700 59.070 -0.370 RESID 22 (R): CB 29.600 29.600 29.741 -0.141 RESID 22 (R): H 7.940 7.940 8.453 -0.513 RESID 23 (D): N 118.800 118.800 120.848 -2.048 RESID 23 (D): HA 4.390 4.390 4.556 -0.166 RESID 23 (D): C 179.200 179.200 178.529 0.671 RESID 23 (D): CA 57.300 57.300 56.943 0.357 RESID 23 (D): CB 41.000 41.000 40.311 0.689 RESID 23 (D): H 7.480 7.480 7.779 -0.299 RESID 24 (V): N 119.500 119.500 120.642 -1.142 RESID 24 (V): HA 3.370 3.370 3.741 -0.371 RESID 24 (V): C 177.500 177.500 177.593 -0.093 RESID 24 (V): CA 66.900 66.900 67.057 -0.157 RESID 24 (V): CB 31.400 31.400 31.552 -0.152 RESID 24 (V): H 7.450 7.450 8.123 -0.673 RESID 25 (E): N 121.400 121.400 119.844 1.556 RESID 25 (E): HA 3.570 3.570 4.002 -0.432 RESID 25 (E): C 178.400 178.400 178.744 -0.344 RESID 25 (E): CA 60.600 60.600 60.014 0.585 RESID 25 (E): CB 29.600 29.600 29.335 0.265 RESID 25 (E): H 8.580 8.580 8.335 0.245 RESID 26 (N): N 114.800 114.800 117.480 -2.680 RESID 26 (N): HA 4.320 4.320 4.530 -0.210 RESID 26 (N): C 177.400 177.400 177.460 -0.060 RESID 26 (N): CA 55.900 55.900 55.904 -0.004 RESID 26 (N): CB 37.900 37.900 38.678 -0.778 RESID 26 (N): H 8.180 8.180 8.014 0.166 RESID 27 (E): N 118.900 118.900 120.172 -1.272 RESID 27 (E): HA 4.140 4.140 4.126 0.014 RESID 27 (E): C 176.400 176.400 178.898 -2.498 RESID 27 (E): CA 57.400 57.400 58.987 -1.587 RESID 27 (E): CB 29.400 29.400 30.054 -0.654 RESID 27 (E): H 7.340 7.340 7.929 -0.589 RESID 28 (F): N 114.100 114.100 119.367 -5.267 RESID 28 (F): HA 4.550 4.550 4.492 0.059 RESID 28 (F): C 176.300 176.300 177.139 -0.839 RESID 28 (F): CA 60.000 60.000 61.083 -1.083 RESID 28 (F): CB 40.800 40.800 39.728 1.072 RESID 28 (F): H 7.660 7.660 8.583 -0.923 RESID 29 (R): N 121.700 121.700 118.435 3.265 RESID 29 (R): HA 4.410 4.410 4.693 -0.283 RESID 29 (R): C 177.100 177.100 176.741 0.359 RESID 29 (R): CA 58.200 58.200 56.375 1.825 RESID 29 (R): CB 29.300 29.300 28.976 0.324 RESID 29 (R): H 8.120 8.120 8.015 0.105 RESID 30 (K): N 117.200 117.200 118.832 -1.632 RESID 30 (K): HA 3.830 3.830 4.041 -0.211 RESID 30 (K): C 177.100 177.100 177.615 -0.515 RESID 30 (K): CA 57.800 57.800 57.966 -0.166 RESID 30 (K): CB 31.100 31.100 31.496 -0.396 RESID 30 (K): H 7.630 7.630 7.977 -0.347 RESID 31 (Y): N 117.100 117.100 118.659 -1.559 RESID 31 (Y): HA 4.150 4.150 4.608 -0.458 RESID 31 (Y): C 174.400 174.400 176.430 -2.030 RESID 31 (Y): CA 59.900 59.900 58.799 1.101 RESID 31 (Y): CB 37.900 37.900 39.910 -2.010 RESID 31 (Y): H 7.410 7.410 7.664 -0.254 RESID 32 (G): N 104.100 104.100 105.489 -1.389 RESID 32 (G): C 177.000 177.000 171.705 5.295 RESID 32 (G): CA 44.500 44.500 45.353 -0.853 RESID 32 (G): H 7.240 7.240 7.727 -0.487 RESID 33 (N): N 115.300 115.300 118.406 -3.106 RESID 33 (N): HA 4.440 4.440 4.764 -0.324 RESID 33 (N): C 175.500 175.500 174.013 1.487 RESID 33 (N): CA 54.300 54.300 52.651 1.649 RESID 33 (N): CB 38.400 38.400 40.003 -1.603 RESID 33 (N): H 8.460 8.460 8.676 -0.216 RESID 34 (I): N 126.700 126.700 123.618 3.082 RESID 34 (I): HA 3.790 3.790 4.331 -0.541 RESID 34 (I): C 175.600 175.600 175.146 0.454 RESID 34 (I): CA 61.300 61.300 60.437 0.863 RESID 34 (I): CB 40.000 40.000 38.954 1.046 RESID 34 (I): H 8.050 8.050 8.147 -0.097 RESID 35 (L): N 127.400 127.400 127.774 -0.374 RESID 35 (L): HA 4.160 4.160 4.489 -0.329 RESID 35 (L): C 177.200 177.200 176.518 0.682 RESID 35 (L): CA 55.500 55.500 55.605 -0.105 RESID 35 (L): CB 42.700 42.700 42.632 0.068 RESID 35 (L): H 8.780 8.780 8.986 -0.206 RESID 36 (K): N 117.000 117.000 118.534 -1.534 RESID 36 (K): HA 4.240 4.240 4.626 -0.386 RESID 36 (K): C 173.600 173.600 174.314 -0.714 RESID 36 (K): CA 55.900 55.900 55.974 -0.074 RESID 36 (K): CB 36.600 36.600 36.087 0.513 RESID 36 (K): H 7.110 7.110 7.711 -0.601 RESID 37 (C): N 125.400 125.400 121.085 4.315 RESID 37 (C): HA 4.700 4.700 5.660 -0.960 RESID 37 (C): C 171.600 171.600 173.145 -1.545 RESID 37 (C): CA 57.900 57.900 56.271 1.629 RESID 37 (C): CB 27.100 27.100 31.508 -4.408 RESID 37 (C): H 8.610 8.610 8.543 0.067 RESID 38 (D): N 128.200 128.200 121.235 6.965 RESID 38 (D): HA 4.950 4.950 5.074 -0.124 RESID 38 (D): C 174.300 174.300 174.275 0.025 RESID 38 (D): CA 53.200 53.200 54.599 -1.399 RESID 38 (D): CB 44.300 44.300 45.800 -1.500 RESID 38 (D): H 8.290 8.290 9.078 -0.788 RESID 39 (V): N 123.500 123.500 120.863 2.637 RESID 39 (V): HA 4.300 4.300 5.109 -0.809 RESID 39 (V): C 175.000 175.000 175.044 -0.044 RESID 39 (V): CA 61.700 61.700 61.063 0.637 RESID 39 (V): CB 33.100 33.100 35.126 -2.026 RESID 39 (V): H 8.380 8.380 8.636 -0.256 RESID 40 (K): N 129.100 129.100 124.483 4.617 RESID 40 (K): HA 4.320 4.320 4.937 -0.617 RESID 40 (K): C 173.700 173.700 174.363 -0.663 RESID 40 (K): CA 53.900 53.900 53.968 -0.068 RESID 40 (K): CB 35.500 35.500 36.794 -1.294 RESID 40 (K): H 8.680 8.680 9.508 -0.828 RESID 41 (K): N 117.300 117.300 120.121 -2.821 RESID 41 (K): HA 4.980 4.980 4.936 0.044 RESID 41 (K): C 177.800 177.800 175.256 2.544 RESID 41 (K): CA 54.600 54.600 54.436 0.164 RESID 41 (K): CB 35.000 35.000 35.258 -0.258 RESID 41 (K): H 7.900 7.900 8.437 -0.537 RESID 42 (T): N 113.200 113.200 114.115 -0.915 RESID 42 (T): HA 4.680 4.680 4.812 -0.132 RESID 42 (T): C 176.900 176.900 176.192 0.708 RESID 42 (T): CA 60.200 60.200 59.930 0.270 RESID 42 (T): CB 71.600 71.600 70.152 1.448 RESID 42 (T): H 8.730 8.730 8.130 0.600 RESID 43 (V): N 120.000 120.000 123.073 -3.073 RESID 43 (V): HA 3.920 3.920 3.997 -0.077 RESID 43 (V): C 177.000 177.000 176.217 0.783 RESID 43 (V): CA 64.700 64.700 64.299 0.401 RESID 43 (V): CB 31.800 31.800 31.745 0.055 RESID 43 (V): H 8.730 8.730 8.563 0.167 RESID 44 (S): N 113.400 113.400 116.765 -3.365 RESID 44 (S): HA 4.360 4.360 4.334 0.026 RESID 44 (S): C 174.800 174.800 175.279 -0.479 RESID 44 (S): CA 58.400 58.400 58.675 -0.275 RESID 44 (S): CB 63.500 63.500 63.407 0.093 RESID 44 (S): H 7.760 7.760 7.896 -0.136 RESID 45 (G): N 110.200 110.200 109.181 1.019 RESID 45 (G): C 173.500 173.500 174.351 -0.851 RESID 45 (G): CA 45.300 45.300 44.831 0.469 RESID 45 (G): H 7.820 7.820 7.765 0.055 RESID 46 (A): N 123.900 123.900 122.051 1.849 RESID 46 (A): HA 4.390 4.390 4.239 0.151 RESID 46 (A): C 176.100 176.100 175.256 0.844 RESID 46 (A): CA 51.900 51.900 51.701 0.199 RESID 46 (A): CB 19.800 19.800 20.248 -0.448 RESID 46 (A): H 7.440 7.440 7.678 -0.238 RESID 47 (A): N 123.100 123.100 121.934 1.166 RESID 47 (A): HA 5.200 5.200 4.754 0.446 RESID 47 (A): C 176.100 176.100 175.036 1.064 RESID 47 (A): CA 50.900 50.900 49.922 0.978 RESID 47 (A): CB 21.900 21.900 22.180 -0.280 RESID 47 (A): H 8.350 8.350 8.098 0.252 RESID 48 (F): N 118.700 118.700 116.782 1.918 RESID 48 (F): HA 5.030 5.030 5.499 -0.469 RESID 48 (F): C 171.600 171.600 173.988 -2.388 RESID 48 (F): CA 55.700 55.700 55.890 -0.190 RESID 48 (F): CB 41.200 41.200 43.610 -2.410 RESID 48 (F): H 8.550 8.550 8.702 -0.152 RESID 49 (A): N 120.400 120.400 122.558 -2.158 RESID 49 (A): HA 5.330 5.330 5.230 0.100 RESID 49 (A): C 175.500 175.500 174.801 0.699 RESID 49 (A): CA 49.300 49.300 50.265 -0.965 RESID 49 (A): CB 23.700 23.700 22.440 1.260 RESID 49 (A): H 9.240 9.240 8.640 0.600 RESID 50 (F): N 115.000 115.000 119.185 -4.185 RESID 50 (F): HA 5.600 5.600 5.302 0.298 RESID 50 (F): C 176.000 176.000 174.192 1.808 RESID 50 (F): CA 56.500 56.500 56.621 -0.121 RESID 50 (F): CB 42.200 42.200 42.982 -0.782 RESID 50 (F): H 7.920 7.920 9.146 -1.226 RESID 51 (I): N 123.000 123.000 121.669 1.331 RESID 51 (I): HA 4.450 4.450 4.639 -0.189 RESID 51 (I): C 173.700 173.700 174.432 -0.732 RESID 51 (I): CA 60.200 60.200 61.015 -0.815 RESID 51 (I): CB 40.700 40.700 41.990 -1.290 RESID 51 (I): H 8.490 8.490 8.477 0.013 RESID 52 (E): N 126.600 126.600 127.384 -0.784 RESID 52 (E): HA 4.770 4.770 5.124 -0.354 RESID 52 (E): C 175.300 175.300 175.320 -0.020 RESID 52 (E): CA 54.700 54.700 54.968 -0.268 RESID 52 (E): CB 31.500 31.500 31.473 0.027 RESID 52 (E): H 8.610 8.610 9.281 -0.671 RESID 53 (F): N 126.100 126.100 126.900 -0.800 RESID 53 (F): HA 4.800 4.800 4.945 -0.145 RESID 53 (F): C 175.400 175.400 176.448 -1.048 RESID 53 (F): CA 58.200 58.200 57.036 1.164 RESID 53 (F): CB 40.900 40.900 41.529 -0.628 RESID 53 (F): H 8.800 8.800 9.049 -0.249 RESID 54 (E): N 120.700 120.700 121.397 -0.697 RESID 54 (E): HA 3.930 3.930 4.120 -0.190 RESID 54 (E): C 175.300 175.300 175.998 -0.698 RESID 54 (E): CA 59.100 59.100 57.959 1.141 RESID 54 (E): CB 30.800 30.800 30.065 0.735 RESID 54 (E): H 8.160 8.160 8.433 -0.273 RESID 55 (D): N 117.900 117.900 115.255 2.645 RESID 55 (D): HA 4.920 4.920 4.730 0.190 RESID 55 (D): C 176.400 176.400 175.067 1.333 RESID 55 (D): CA 52.400 52.400 52.759 -0.359 RESID 55 (D): CB 44.400 44.400 42.677 1.723 RESID 55 (D): H 8.740 8.740 7.593 1.147 RESID 56 (A): N 128.900 128.900 124.003 4.897 RESID 56 (A): HA 3.830 3.830 3.397 0.433 RESID 56 (A): C 179.800 179.800 178.584 1.216 RESID 56 (A): CA 55.200 55.200 54.139 1.061 RESID 56 (A): CB 18.900 18.900 18.797 0.102 RESID 56 (A): H 8.800 8.800 8.541 0.259 RESID 57 (R): N 119.200 119.200 118.035 1.165 RESID 57 (R): HA 3.890 3.890 4.046 -0.156 RESID 57 (R): C 178.000 178.000 176.815 1.185 RESID 57 (R): CA 58.900 58.900 58.630 0.270 RESID 57 (R): CB 29.300 29.300 29.111 0.189 RESID 57 (R): H 8.950 8.950 8.496 0.454 RESID 58 (D): N 120.900 120.900 120.034 0.866 RESID 58 (D): HA 4.090 4.090 4.486 -0.396 RESID 58 (D): C 176.700 176.700 178.050 -1.350 RESID 58 (D): CA 56.500 56.500 57.828 -1.328 RESID 58 (D): CB 39.900 39.900 40.614 -0.714 RESID 58 (D): H 7.020 7.020 8.276 -1.256 RESID 59 (A): N 119.700 119.700 121.796 -2.096 RESID 59 (A): HA 3.080 3.080 4.107 -1.027 RESID 59 (A): C 178.100 178.100 178.626 -0.526 RESID 59 (A): CA 54.300 54.300 54.083 0.217 RESID 59 (A): CB 18.400 18.400 18.371 0.029 RESID 59 (A): H 6.440 6.440 7.625 -1.185 RESID 60 (A): N 117.600 117.600 120.889 -3.289 RESID 60 (A): HA 3.830 3.830 4.072 -0.242 RESID 60 (A): C 180.900 180.900 178.924 1.976 RESID 60 (A): CA 54.900 54.900 55.083 -0.183 RESID 60 (A): CB 17.700 17.700 18.405 -0.705 RESID 60 (A): H 7.330 7.330 8.289 -0.959 RESID 61 (D): N 120.100 120.100 117.637 2.463 RESID 61 (D): HA 4.210 4.210 4.333 -0.123 RESID 61 (D): C 176.700 176.700 177.420 -0.720 RESID 61 (D): CA 57.100 57.100 56.414 0.686 RESID 61 (D): CB 40.100 40.100 40.022 0.078 RESID 61 (D): H 7.590 7.590 7.655 -0.065 RESID 62 (A): N 122.200 122.200 122.763 -0.563 RESID 62 (A): HA 2.420 2.420 4.361 -1.941 RESID 62 (A): C 179.300 179.300 179.165 0.135 RESID 62 (A): CA 54.600 54.600 54.251 0.349 RESID 62 (A): CB 19.100 19.100 18.830 0.270 RESID 62 (A): H 7.440 7.440 7.200 0.240 RESID 63 (I): N 116.700 116.700 118.617 -1.917 RESID 63 (I): HA 3.240 3.240 3.751 -0.511 RESID 63 (I): C 177.800 177.800 176.895 0.905 RESID 63 (I): CA 65.600 65.600 63.650 1.950 RESID 63 (I): CB 38.900 38.900 37.970 0.930 RESID 63 (I): H 7.540 7.540 7.638 -0.098 RESID 64 (K): N 117.400 117.400 117.320 0.080 RESID 64 (K): HA 3.900 3.900 4.070 -0.170 RESID 64 (K): C 178.900 178.900 177.968 0.932 RESID 64 (K): CA 58.800 58.800 58.290 0.510 RESID 64 (K): CB 32.600 32.600 31.750 0.850 RESID 64 (K): H 7.490 7.490 7.494 -0.004 RESID 65 (E): N 113.800 113.800 116.281 -2.481 RESID 65 (E): HA 4.160 4.160 4.244 -0.084 RESID 65 (E): C 178.300 178.300 177.231 1.069 RESID 65 (E): CA 58.300 58.300 58.044 0.256 RESID 65 (E): CB 30.700 30.700 29.044 1.656 RESID 65 (E): H 7.960 7.960 8.083 -0.123 RESID 66 (K): N 114.700 114.700 118.702 -4.002 RESID 66 (K): HA 4.470 4.470 4.343 0.127 RESID 66 (K): C 177.500 177.500 176.651 0.849 RESID 66 (K): CA 54.400 54.400 55.640 -1.240 RESID 66 (K): CB 33.000 33.000 32.341 0.659 RESID 66 (K): H 8.050 8.050 7.483 0.567 RESID 67 (D): N 118.800 118.800 119.859 -1.059 RESID 67 (D): HA 4.220 4.220 4.457 -0.237 RESID 67 (D): C 177.700 177.700 177.296 0.404 RESID 67 (D): CA 58.400 58.400 54.439 3.961 RESID 67 (D): CB 41.400 41.400 41.163 0.237 RESID 67 (D): H 7.620 7.620 7.495 0.125 RESID 68 (G): N 115.600 115.600 107.907 7.693 RESID 68 (G): C 173.800 173.800 174.386 -0.586 RESID 68 (G): CA 45.900 45.900 44.556 1.344 RESID 68 (G): H 8.470 8.470 8.580 -0.110 RESID 69 (C): N 119.200 119.200 120.506 -1.306 RESID 69 (C): HA 4.160 4.160 4.530 -0.370 RESID 69 (C): C 172.600 172.600 173.468 -0.868 RESID 69 (C): CA 58.000 58.000 57.611 0.389 RESID 69 (C): CB 28.700 28.700 28.960 -0.260 RESID 69 (C): H 7.890 7.890 8.146 -0.256 RESID 70 (D): N 122.200 122.200 123.464 -1.264 RESID 70 (D): HA 4.830 4.830 4.664 0.166 RESID 70 (D): C 176.400 176.400 174.694 1.706 RESID 70 (D): CA 54.700 54.700 53.342 1.358 RESID 70 (D): CB 42.700 42.700 44.127 -1.427 RESID 70 (D): H 8.360 8.360 8.475 -0.115 RESID 71 (F): N 127.600 127.600 117.922 9.678 RESID 71 (F): HA 4.600 4.600 5.022 -0.422 RESID 71 (F): C 173.600 173.600 175.173 -1.573 RESID 71 (F): CA 56.800 56.800 57.009 -0.209 RESID 71 (F): CB 40.700 40.700 41.144 -0.444 RESID 71 (F): H 9.390 9.390 7.501 1.889 RESID 72 (E): N 123.900 123.900 118.728 5.172 RESID 72 (E): HA 3.540 3.540 4.171 -0.631 RESID 72 (E): C 175.500 175.500 175.695 -0.195 RESID 72 (E): CA 56.700 56.700 57.079 -0.379 RESID 72 (E): CB 27.300 27.300 28.843 -1.543 RESID 72 (E): H 8.940 8.940 9.160 -0.220 RESID 73 (G): N 105.200 105.200 105.717 -0.517 RESID 73 (G): C 174.100 174.100 174.533 -0.433 RESID 73 (G): CA 45.600 45.600 45.162 0.438 RESID 73 (G): H 8.350 8.350 8.053 0.297 RESID 74 (N): N 121.000 121.000 121.474 -0.474 RESID 74 (N): HA 4.760 4.760 4.747 0.013 RESID 74 (N): C 174.000 174.000 173.997 0.003 RESID 74 (N): CA 50.900 50.900 53.438 -2.538 RESID 74 (N): CB 39.700 39.700 39.263 0.437 RESID 74 (N): H 7.740 7.740 8.492 -0.752 RESID 75 (K): N 121.400 121.400 119.748 1.652 RESID 75 (K): HA 4.470 4.470 4.755 -0.285 RESID 75 (K): C 176.900 176.900 175.021 1.879 RESID 75 (K): CA 55.300 55.300 56.204 -0.904 RESID 75 (K): CB 31.900 31.900 33.959 -2.059 RESID 75 (K): H 8.380 8.380 8.289 0.091 RESID 76 (L): N 127.400 127.400 125.024 2.376 RESID 76 (L): HA 4.430 4.430 4.576 -0.146 RESID 76 (L): C 177.600 177.600 174.265 3.335 RESID 76 (L): CA 55.300 55.300 55.121 0.179 RESID 76 (L): CB 43.100 43.100 47.158 -4.058 RESID 76 (L): H 8.950 8.950 8.448 0.502 RESID 77 (R): N 121.800 121.800 123.238 -1.438 RESID 77 (R): HA 4.900 4.900 4.848 0.052 RESID 77 (R): C 174.700 174.700 173.414 1.286 RESID 77 (R): CA 54.000 54.000 55.777 -1.777 RESID 77 (R): CB 32.300 32.300 33.861 -1.560 RESID 77 (R): H 7.530 7.530 8.746 -1.216 RESID 78 (V): N 127.000 127.000 121.224 5.776 RESID 78 (V): HA 5.280 5.280 4.303 0.977 RESID 78 (V): C 174.200 174.200 174.169 0.031 RESID 78 (V): CA 61.200 61.200 60.916 0.284 RESID 78 (V): CB 33.400 33.400 33.848 -0.448 RESID 78 (V): H 9.660 9.660 8.483 1.177 RESID 79 (E): N 121.900 121.900 126.397 -4.497 RESID 79 (E): HA 4.710 4.710 4.534 0.176 RESID 79 (E): C 174.600 174.600 173.814 0.786 RESID 79 (E): CA 53.900 53.900 56.069 -2.169 RESID 79 (E): CB 34.400 34.400 33.785 0.615 RESID 79 (E): H 8.980 8.980 7.919 1.061 RESID 80 (V): N 121.300 121.300 123.794 -2.494 RESID 80 (V): HA 4.370 4.370 4.407 -0.037 RESID 80 (V): CA 61.000 61.000 57.942 3.058 RESID 80 (V): CB 32.100 32.100 34.526 -2.426 RESID 80 (V): H 8.410 8.410 9.062 -0.652 RESID 81 (P): HA 4.260 4.260 4.646 -0.386 RESID 81 (P): C 176.100 176.100 175.939 0.161 RESID 81 (P): CA 63.100 63.100 62.725 0.375 RESID 81 (P): CB 32.100 32.100 29.867 2.233 RESID 82 (F): N 122.200 122.200 120.122 2.078 RESID 82 (F): HA 4.290 4.290 4.418 -0.128 RESID 82 (F): C 175.300 175.300 176.432 -1.132 RESID 82 (F): CA 58.100 58.100 56.636 1.464 RESID 82 (F): CB 39.400 39.400 38.569 0.831 RESID 82 (F): H 8.150 8.150 7.818 0.332 RESID 83 (N): N 120.800 120.800 115.620 5.180 RESID 83 (N): HA 4.440 4.440 4.350 0.090 RESID 83 (N): C 174.100 174.100 174.396 -0.296 RESID 83 (N): CA 52.700 52.700 54.151 -1.451 RESID 83 (N): CB 38.700 38.700 38.151 0.549 RESID 83 (N): H 8.110 8.110 8.544 -0.434 RESID 84 (A): N 123.700 123.700 118.582 5.118 RESID 84 (A): HA 4.080 4.080 4.491 -0.411 RESID 84 (A): C 177.100 177.100 176.967 0.133 RESID 84 (A): CA 52.400 52.400 52.883 -0.483 RESID 84 (A): CB 19.100 19.100 20.090 -0.990 RESID 84 (A): H 8.020 8.020 8.572 -0.552 RESID 85 (R): N 120.200 120.200 118.875 1.325 RESID 85 (R): HA 4.150 4.150 4.523 -0.373 RESID 85 (R): C 175.200 175.200 176.538 -1.338 RESID 85 (R): CA 56.000 56.000 55.771 0.229 RESID 85 (R): CB 30.800 30.800 30.848 -0.048 RESID 85 (R): H 8.040 8.040 8.492 -0.452 N HA C CA CB H RESID 1 (M): 8.096 0.189 0.195 0.073 2.461 -0.177 RESID 2 (V): 2.810 -0.055 0.154 -0.676 -0.187 0.319 RESID 3 (I): 3.125 -0.503 0.700 0.369 -1.727 0.304 RESID 4 (R): 2.805 0.200 0.069 -1.269 0.655 -0.310 RESID 5 (E): 4.952 0.066 0.792 -1.916 1.997 -0.281 RESID 6 (S): 2.988 -0.295 1.088 0.739 -0.968 0.650 RESID 7 (V): -1.992 -0.066 0.601 -0.192 -2.073 -0.622 RESID 8 (S): -8.005 -0.292 -1.239 0.730 1.591 -0.422 RESID 9 (R): -1.571 0.974 -1.056 -1.887 2.642 -0.523 RESID 10 (I): -10.274 0.780 -2.027 -1.904 1.621 0.142 RESID 11 (Y): -1.800 -0.321 -0.212 0.029 -1.426 0.610 RESID 12 (V): 1.756 0.633 0.392 -0.804 -2.281 0.552 RESID 13 (G): 2.075 ----- -0.029 -0.138 ----- 0.791 RESID 14 (N): -6.243 0.042 0.745 -0.236 -0.634 0.324 RESID 15 (L): -0.155 0.431 ----- 2.544 0.965 -0.223 RESID 16 (P): ----- -0.325 -5.559 -0.679 0.594 ----- RESID 17 (S): -2.016 0.227 0.249 0.014 0.287 -0.111 RESID 18 (H): -0.925 -0.021 -0.522 0.536 -0.085 0.131 RESID 19 (V): -7.641 0.080 -1.034 -0.720 -0.150 -1.061 RESID 20 (S): -1.499 0.107 0.314 -1.514 2.083 0.446 RESID 21 (S): -4.904 -0.238 -0.017 0.137 3.861 -0.099 RESID 22 (R): 1.055 -0.212 -0.496 -0.370 -0.141 -0.513 RESID 23 (D): -2.048 -0.166 0.671 0.357 0.689 -0.299 RESID 24 (V): -1.142 -0.371 -0.093 -0.157 -0.152 -0.673 RESID 25 (E): 1.556 -0.432 -0.344 0.585 0.265 0.245 RESID 26 (N): -2.680 -0.210 -0.060 -0.004 -0.778 0.166 RESID 27 (E): -1.272 0.014 -2.498 -1.587 -0.654 -0.589 RESID 28 (F): -5.267 0.059 -0.839 -1.083 1.072 -0.923 RESID 29 (R): 3.265 -0.283 0.359 1.825 0.324 0.105 RESID 30 (K): -1.632 -0.211 -0.515 -0.166 -0.396 -0.347 RESID 31 (Y): -1.559 -0.458 -2.030 1.101 -2.010 -0.254 RESID 32 (G): -1.389 ----- 5.295 -0.853 ----- -0.487 RESID 33 (N): -3.106 -0.324 1.487 1.649 -1.603 -0.216 RESID 34 (I): 3.082 -0.541 0.454 0.863 1.046 -0.097 RESID 35 (L): -0.374 -0.329 0.682 -0.105 0.068 -0.206 RESID 36 (K): -1.534 -0.386 -0.714 -0.074 0.513 -0.601 RESID 37 (C): 4.315 -0.960 -1.545 1.629 -4.408 0.067 RESID 38 (D): 6.965 -0.124 0.025 -1.399 -1.500 -0.788 RESID 39 (V): 2.637 -0.809 -0.044 0.637 -2.026 -0.256 RESID 40 (K): 4.617 -0.617 -0.663 -0.068 -1.294 -0.828 RESID 41 (K): -2.821 0.044 2.544 0.164 -0.258 -0.537 RESID 42 (T): -0.915 -0.132 0.708 0.270 1.448 0.600 RESID 43 (V): -3.073 -0.077 0.783 0.401 0.055 0.167 RESID 44 (S): -3.365 0.026 -0.479 -0.275 0.093 -0.136 RESID 45 (G): 1.019 ----- -0.851 0.469 ----- 0.055 RESID 46 (A): 1.849 0.151 0.844 0.199 -0.448 -0.238 RESID 47 (A): 1.166 0.446 1.064 0.978 -0.280 0.252 RESID 48 (F): 1.918 -0.469 -2.388 -0.190 -2.410 -0.152 RESID 49 (A): -2.158 0.100 0.699 -0.965 1.260 0.600 RESID 50 (F): -4.185 0.298 1.808 -0.121 -0.782 -1.226 RESID 51 (I): 1.331 -0.189 -0.732 -0.815 -1.290 0.013 RESID 52 (E): -0.784 -0.354 -0.020 -0.268 0.027 -0.671 RESID 53 (F): -0.800 -0.145 -1.048 1.164 -0.628 -0.249 RESID 54 (E): -0.697 -0.190 -0.698 1.141 0.735 -0.273 RESID 55 (D): 2.645 0.190 1.333 -0.359 1.723 1.147 RESID 56 (A): 4.897 0.433 1.216 1.061 0.102 0.259 RESID 57 (R): 1.165 -0.156 1.185 0.270 0.189 0.454 RESID 58 (D): 0.866 -0.396 -1.350 -1.328 -0.714 -1.256 RESID 59 (A): -2.096 -1.027 -0.526 0.217 0.029 -1.185 RESID 60 (A): -3.289 -0.242 1.976 -0.183 -0.705 -0.959 RESID 61 (D): 2.463 -0.123 -0.720 0.686 0.078 -0.065 RESID 62 (A): -0.563 -1.941 0.135 0.349 0.270 0.240 RESID 63 (I): -1.917 -0.511 0.905 1.950 0.930 -0.098 RESID 64 (K): 0.080 -0.170 0.932 0.510 0.850 -0.004 RESID 65 (E): -2.481 -0.084 1.069 0.256 1.656 -0.123 RESID 66 (K): -4.002 0.127 0.849 -1.240 0.659 0.567 RESID 67 (D): -1.059 -0.237 0.404 3.961 0.237 0.125 RESID 68 (G): 7.693 ----- -0.586 1.344 ----- -0.110 RESID 69 (C): -1.306 -0.370 -0.868 0.389 -0.260 -0.256 RESID 70 (D): -1.264 0.166 1.706 1.358 -1.427 -0.115 RESID 71 (F): 9.678 -0.422 -1.573 -0.209 -0.444 1.889 RESID 72 (E): 5.172 -0.631 -0.195 -0.379 -1.543 -0.220 RESID 73 (G): -0.517 ----- -0.433 0.438 ----- 0.297 RESID 74 (N): -0.474 0.013 0.003 -2.538 0.437 -0.752 RESID 75 (K): 1.652 -0.285 1.879 -0.904 -2.059 0.091 RESID 76 (L): 2.376 -0.146 3.335 0.179 -4.058 0.502 RESID 77 (R): -1.438 0.052 1.286 -1.777 -1.560 -1.216 RESID 78 (V): 5.776 0.977 0.031 0.284 -0.448 1.177 RESID 79 (E): -4.497 0.176 0.786 -2.169 0.615 1.061 RESID 80 (V): -2.494 -0.037 ----- 3.058 -2.426 -0.652 RESID 81 (P): ----- -0.386 0.161 0.375 2.233 ----- RESID 82 (F): 2.078 -0.128 -1.132 1.464 0.831 0.332 RESID 83 (N): 5.180 0.090 -0.296 -1.451 0.549 -0.434 RESID 84 (A): 5.118 -0.411 0.133 -0.483 -0.990 -0.552 RESID 85 (R): 1.325 -0.373 -1.338 0.229 -0.048 -0.452 DATA CS_STAT_INFO N RMS: 3.606 ppm Count: 83 Average Difference: -0.076 +/- 3.627 ppm DATA CS_STAT_INFO HA RMS: 0.448 ppm Count: 91 Average Difference: 0.121 +/- 0.434 ppm DATA CS_STAT_INFO C RMS: 1.360 ppm Count: 84 Average Difference: -0.044 +/- 1.368 ppm DATA CS_STAT_INFO CA RMS: 1.136 ppm Count: 86 Average Difference: -0.020 +/- 1.142 ppm DATA CS_STAT_INFO CB RMS: 1.412 ppm Count: 81 Average Difference: 0.127 +/- 1.415 ppm DATA CS_STAT_INFO HN RMS: 0.580 ppm Count: 83 Average Difference: 0.098 +/- 0.575 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 0 (H): HA 4.590 4.590 4.758 -0.168 RESID 0 (H): C 174.000 174.000 174.053 -0.053 RESID 0 (H): CA 55.300 55.300 56.072 -0.772 RESID 0 (H): CB 29.300 29.300 30.092 -0.792 RESID 1 (M): N 122.400 122.400 121.958 0.442 RESID 1 (M): HA 4.340 4.340 4.543 -0.203 RESID 1 (M): C 175.600 175.600 176.530 -0.930 RESID 1 (M): CA 55.600 55.600 55.282 0.318 RESID 1 (M): CB 32.800 32.800 33.752 -0.952 RESID 1 (M): H 8.310 8.310 7.586 0.724 RESID 2 (V): N 123.200 123.200 125.487 -2.287 RESID 2 (V): HA 3.960 3.960 4.060 -0.100 RESID 2 (V): C 175.600 175.600 174.982 0.618 RESID 2 (V): CA 62.300 62.300 63.040 -0.740 RESID 2 (V): CB 32.300 32.300 30.085 2.215 RESID 2 (V): H 8.180 8.180 8.451 -0.271 RESID 3 (I): N 126.200 126.200 123.940 2.260 RESID 3 (I): HA 4.050 4.050 4.371 -0.321 RESID 3 (I): C 175.800 175.800 176.528 -0.728 RESID 3 (I): CA 60.700 60.700 60.099 0.601 RESID 3 (I): CB 38.300 38.300 39.327 -1.026 RESID 3 (I): H 8.230 8.230 8.081 0.149 RESID 4 (R): N 126.100 126.100 129.241 -3.141 RESID 4 (R): HA 4.180 4.180 4.114 0.066 RESID 4 (R): C 175.900 175.900 176.674 -0.774 RESID 4 (R): CA 56.000 56.000 58.410 -2.410 RESID 4 (R): CB 30.700 30.700 30.463 0.237 RESID 4 (R): H 8.360 8.360 8.847 -0.487 RESID 5 (E): N 122.200 122.200 118.083 4.117 RESID 5 (E): HA 4.140 4.140 4.338 -0.198 RESID 5 (E): C 176.100 176.100 175.921 0.179 RESID 5 (E): CA 56.600 56.600 55.578 1.022 RESID 5 (E): CB 30.300 30.300 29.333 0.967 RESID 5 (E): H 8.400 8.400 8.306 0.094 RESID 6 (S): N 116.200 116.200 114.481 1.719 RESID 6 (S): HA 4.350 4.350 3.965 0.385 RESID 6 (S): C 174.300 174.300 172.720 1.580 RESID 6 (S): CA 58.200 58.200 58.776 -0.576 RESID 6 (S): CB 63.800 63.800 63.433 0.367 RESID 6 (S): H 8.270 8.270 7.671 0.599 RESID 7 (V): N 119.800 119.800 120.421 -0.621 RESID 7 (V): HA 4.300 4.300 4.359 -0.059 RESID 7 (V): C 175.500 175.500 174.497 1.003 RESID 7 (V): CA 61.700 61.700 61.470 0.230 RESID 7 (V): CB 32.800 32.800 35.050 -2.250 RESID 7 (V): H 7.840 7.840 8.145 -0.305 RESID 8 (S): N 117.800 117.800 122.879 -5.079 RESID 8 (S): HA 4.240 4.240 4.746 -0.506 RESID 8 (S): C 172.500 172.500 173.205 -0.705 RESID 8 (S): CA 58.500 58.500 58.094 0.406 RESID 8 (S): CB 63.600 63.600 63.093 0.507 RESID 8 (S): H 8.530 8.530 8.731 -0.201 RESID 9 (R): N 123.000 123.000 124.737 -1.737 RESID 9 (R): HA 5.500 5.500 5.182 0.318 RESID 9 (R): C 175.000 175.000 174.828 0.172 RESID 9 (R): CA 54.300 54.300 54.959 -0.659 RESID 9 (R): CB 33.400 33.400 33.092 0.308 RESID 9 (R): H 7.350 7.350 8.639 -1.289 RESID 10 (I): N 114.000 114.000 121.968 -7.968 RESID 10 (I): HA 4.820 4.820 4.186 0.634 RESID 10 (I): C 173.000 173.000 174.241 -1.241 RESID 10 (I): CA 59.400 59.400 61.307 -1.907 RESID 10 (I): CB 40.900 40.900 39.349 1.551 RESID 10 (I): H 8.830 8.830 8.703 0.127 RESID 11 (Y): N 123.400 123.400 128.331 -4.931 RESID 11 (Y): HA 4.930 4.930 5.010 -0.080 RESID 11 (Y): C 173.000 173.000 173.315 -0.315 RESID 11 (Y): CA 56.000 56.000 55.566 0.434 RESID 11 (Y): CB 40.900 40.900 41.392 -0.492 RESID 11 (Y): H 8.690 8.690 7.978 0.712 RESID 12 (V): N 126.300 126.300 121.878 4.422 RESID 12 (V): HA 4.560 4.560 4.471 0.089 RESID 12 (V): C 174.100 174.100 173.462 0.638 RESID 12 (V): CA 60.200 60.200 58.976 1.224 RESID 12 (V): CB 33.400 33.400 35.095 -1.695 RESID 12 (V): H 8.370 8.370 8.086 0.284 RESID 13 (G): N 113.000 113.000 109.426 3.574 RESID 13 (G): C 173.100 173.100 173.267 -0.167 RESID 13 (G): CA 43.300 43.300 43.630 -0.330 RESID 13 (G): H 9.350 9.350 8.473 0.877 RESID 14 (N): N 113.900 113.900 114.925 -1.025 RESID 14 (N): HA 4.280 4.280 4.217 0.063 RESID 14 (N): C 175.800 175.800 175.335 0.465 RESID 14 (N): CA 53.600 53.600 54.292 -0.692 RESID 14 (N): CB 37.700 37.700 36.942 0.758 RESID 14 (N): H 8.800 8.800 8.163 0.637 RESID 15 (L): N 115.800 115.800 116.139 -0.339 RESID 15 (L): HA 4.990 4.990 4.660 0.330 RESID 15 (L): CA 55.600 55.600 53.208 2.392 RESID 15 (L): CB 41.600 41.600 41.693 -0.093 RESID 15 (L): H 7.150 7.150 7.189 -0.039 RESID 16 (P): HA 4.070 4.070 4.463 -0.393 RESID 16 (P): C 171.500 171.500 176.596 -5.096 RESID 16 (P): CA 62.500 62.500 63.291 -0.791 RESID 16 (P): CB 32.000 32.000 31.393 0.607 RESID 17 (S): N 115.200 115.200 116.920 -1.720 RESID 17 (S): HA 4.300 4.300 4.082 0.218 RESID 17 (S): C 174.200 174.200 173.540 0.660 RESID 17 (S): CA 58.200 58.200 59.983 -1.783 RESID 17 (S): CB 63.900 63.900 62.489 1.411 RESID 17 (S): H 8.470 8.470 8.551 -0.081 RESID 18 (H): N 120.800 120.800 119.689 1.111 RESID 18 (H): HA 4.550 4.550 4.763 -0.213 RESID 18 (H): C 175.100 175.100 173.321 1.779 RESID 18 (H): CA 55.500 55.500 55.043 0.457 RESID 18 (H): CB 29.300 29.300 31.470 -2.170 RESID 18 (H): H 8.540 8.540 8.009 0.531 RESID 19 (V): N 115.700 115.700 120.368 -4.668 RESID 19 (V): HA 4.260 4.260 4.307 -0.047 RESID 19 (V): C 174.000 174.000 175.991 -1.991 RESID 19 (V): CA 61.900 61.900 61.367 0.533 RESID 19 (V): CB 32.600 32.600 33.448 -0.848 RESID 19 (V): H 6.650 6.650 8.246 -1.596 RESID 20 (S): N 118.800 118.800 120.976 -2.176 RESID 20 (S): HA 4.710 4.710 4.677 0.033 RESID 20 (S): C 175.900 175.900 175.488 0.412 RESID 20 (S): CA 55.800 55.800 57.854 -2.054 RESID 20 (S): CB 66.600 66.600 65.474 1.127 RESID 20 (S): H 8.930 8.930 8.719 0.211 RESID 21 (S): N 117.100 117.100 117.747 -0.647 RESID 21 (S): HA 3.880 3.880 4.225 -0.345 RESID 21 (S): C 176.200 176.200 176.530 -0.330 RESID 21 (S): CA 62.300 62.300 61.505 0.795 RESID 21 (S): CB 66.800 66.800 63.023 3.777 RESID 21 (S): H 9.080 9.080 8.921 0.159 RESID 22 (R): N 121.200 121.200 120.693 0.507 RESID 22 (R): HA 3.990 3.990 4.222 -0.232 RESID 22 (R): C 177.900 177.900 178.376 -0.476 RESID 22 (R): CA 58.700 58.700 58.947 -0.247 RESID 22 (R): CB 29.600 29.600 29.997 -0.397 RESID 22 (R): H 7.940 7.940 7.502 0.438 RESID 23 (D): N 118.800 118.800 120.934 -2.134 RESID 23 (D): HA 4.390 4.390 4.433 -0.043 RESID 23 (D): C 179.200 179.200 178.837 0.363 RESID 23 (D): CA 57.300 57.300 57.538 -0.238 RESID 23 (D): CB 41.000 41.000 40.753 0.247 RESID 23 (D): H 7.480 7.480 7.903 -0.423 RESID 24 (V): N 119.500 119.500 119.998 -0.498 RESID 24 (V): HA 3.370 3.370 3.896 -0.526 RESID 24 (V): C 177.500 177.500 177.163 0.337 RESID 24 (V): CA 66.900 66.900 66.048 0.852 RESID 24 (V): CB 31.400 31.400 32.264 -0.864 RESID 24 (V): H 7.450 7.450 8.236 -0.786 RESID 25 (E): N 121.400 121.400 120.371 1.029 RESID 25 (E): HA 3.570 3.570 4.034 -0.464 RESID 25 (E): C 178.400 178.400 178.768 -0.368 RESID 25 (E): CA 60.600 60.600 60.260 0.340 RESID 25 (E): CB 29.600 29.600 29.418 0.182 RESID 25 (E): H 8.580 8.580 7.945 0.635 RESID 26 (N): N 114.800 114.800 116.706 -1.906 RESID 26 (N): HA 4.320 4.320 4.512 -0.192 RESID 26 (N): C 177.400 177.400 177.582 -0.182 RESID 26 (N): CA 55.900 55.900 55.535 0.365 RESID 26 (N): CB 37.900 37.900 38.237 -0.337 RESID 26 (N): H 8.180 8.180 8.164 0.016 RESID 27 (E): N 118.900 118.900 120.350 -1.450 RESID 27 (E): HA 4.140 4.140 4.184 -0.044 RESID 27 (E): C 176.400 176.400 179.014 -2.614 RESID 27 (E): CA 57.400 57.400 59.133 -1.733 RESID 27 (E): CB 29.400 29.400 29.961 -0.561 RESID 27 (E): H 7.340 7.340 8.062 -0.722 RESID 28 (F): N 114.100 114.100 118.345 -4.245 RESID 28 (F): HA 4.550 4.550 4.437 0.113 RESID 28 (F): C 176.300 176.300 178.189 -1.889 RESID 28 (F): CA 60.000 60.000 60.797 -0.798 RESID 28 (F): CB 40.800 40.800 39.096 1.704 RESID 28 (F): H 7.660 7.660 8.449 -0.789 RESID 29 (R): N 121.700 121.700 120.506 1.194 RESID 29 (R): HA 4.410 4.410 4.293 0.117 RESID 29 (R): C 177.100 177.100 177.160 -0.060 RESID 29 (R): CA 58.200 58.200 58.483 -0.283 RESID 29 (R): CB 29.300 29.300 29.484 -0.184 RESID 29 (R): H 8.120 8.120 8.085 0.035 RESID 30 (K): N 117.200 117.200 117.632 -0.432 RESID 30 (K): HA 3.830 3.830 4.195 -0.365 RESID 30 (K): C 177.100 177.100 178.400 -1.300 RESID 30 (K): CA 57.800 57.800 57.824 -0.024 RESID 30 (K): CB 31.100 31.100 31.842 -0.742 RESID 30 (K): H 7.630 7.630 7.712 -0.082 RESID 31 (Y): N 117.100 117.100 119.572 -2.472 RESID 31 (Y): HA 4.150 4.150 4.507 -0.357 RESID 31 (Y): C 174.400 174.400 176.610 -2.210 RESID 31 (Y): CA 59.900 59.900 60.353 -0.453 RESID 31 (Y): CB 37.900 37.900 39.796 -1.896 RESID 31 (Y): H 7.410 7.410 8.131 -0.721 RESID 32 (G): N 104.100 104.100 104.261 -0.161 RESID 32 (G): C 177.000 177.000 172.350 4.650 RESID 32 (G): CA 44.500 44.500 45.011 -0.511 RESID 32 (G): H 7.240 7.240 7.926 -0.686 RESID 33 (N): N 115.300 115.300 120.731 -5.431 RESID 33 (N): HA 4.440 4.440 4.632 -0.192 RESID 33 (N): C 175.500 175.500 174.115 1.385 RESID 33 (N): CA 54.300 54.300 52.910 1.390 RESID 33 (N): CB 38.400 38.400 37.886 0.514 RESID 33 (N): H 8.460 8.460 8.433 0.027 RESID 34 (I): N 126.700 126.700 125.281 1.419 RESID 34 (I): HA 3.790 3.790 3.857 -0.067 RESID 34 (I): C 175.600 175.600 175.274 0.326 RESID 34 (I): CA 61.300 61.300 61.231 0.069 RESID 34 (I): CB 40.000 40.000 38.276 1.724 RESID 34 (I): H 8.050 8.050 7.737 0.313 RESID 35 (L): N 127.400 127.400 129.356 -1.956 RESID 35 (L): HA 4.160 4.160 4.441 -0.281 RESID 35 (L): C 177.200 177.200 176.709 0.491 RESID 35 (L): CA 55.500 55.500 55.002 0.498 RESID 35 (L): CB 42.700 42.700 42.176 0.524 RESID 35 (L): H 8.780 8.780 8.880 -0.100 RESID 36 (K): N 117.000 117.000 118.231 -1.231 RESID 36 (K): HA 4.240 4.240 4.591 -0.351 RESID 36 (K): C 173.600 173.600 174.110 -0.510 RESID 36 (K): CA 55.900 55.900 55.648 0.252 RESID 36 (K): CB 36.600 36.600 36.222 0.378 RESID 36 (K): H 7.110 7.110 7.634 -0.524 RESID 37 (C): N 125.400 125.400 119.738 5.662 RESID 37 (C): HA 4.700 4.700 5.748 -1.048 RESID 37 (C): C 171.600 171.600 172.992 -1.392 RESID 37 (C): CA 57.900 57.900 56.605 1.295 RESID 37 (C): CB 27.100 27.100 31.466 -4.366 RESID 37 (C): H 8.610 8.610 8.578 0.032 RESID 38 (D): N 128.200 128.200 120.969 7.231 RESID 38 (D): HA 4.950 4.950 5.078 -0.128 RESID 38 (D): C 174.300 174.300 174.280 0.020 RESID 38 (D): CA 53.200 53.200 53.788 -0.588 RESID 38 (D): CB 44.300 44.300 45.819 -1.518 RESID 38 (D): H 8.290 8.290 8.719 -0.429 RESID 39 (V): N 123.500 123.500 120.778 2.722 RESID 39 (V): HA 4.300 4.300 5.153 -0.853 RESID 39 (V): C 175.000 175.000 175.400 -0.400 RESID 39 (V): CA 61.700 61.700 61.246 0.454 RESID 39 (V): CB 33.100 33.100 34.169 -1.069 RESID 39 (V): H 8.380 8.380 8.649 -0.269 RESID 40 (K): N 129.100 129.100 126.392 2.708 RESID 40 (K): HA 4.320 4.320 4.963 -0.643 RESID 40 (K): C 173.700 173.700 174.406 -0.706 RESID 40 (K): CA 53.900 53.900 54.381 -0.481 RESID 40 (K): CB 35.500 35.500 36.095 -0.595 RESID 40 (K): H 8.680 8.680 9.334 -0.654 RESID 41 (K): N 117.300 117.300 120.498 -3.198 RESID 41 (K): HA 4.980 4.980 5.230 -0.250 RESID 41 (K): C 177.800 177.800 175.676 2.124 RESID 41 (K): CA 54.600 54.600 54.485 0.115 RESID 41 (K): CB 35.000 35.000 34.973 0.027 RESID 41 (K): H 7.900 7.900 8.369 -0.469 RESID 42 (T): N 113.200 113.200 116.026 -2.826 RESID 42 (T): HA 4.680 4.680 4.631 0.049 RESID 42 (T): C 176.900 176.900 176.239 0.661 RESID 42 (T): CA 60.200 60.200 60.882 -0.682 RESID 42 (T): CB 71.600 71.600 69.879 1.721 RESID 42 (T): H 8.730 8.730 8.489 0.241 RESID 43 (V): N 120.000 120.000 127.396 -7.396 RESID 43 (V): HA 3.920 3.920 3.943 -0.023 RESID 43 (V): C 177.000 177.000 176.335 0.665 RESID 43 (V): CA 64.700 64.700 64.289 0.411 RESID 43 (V): CB 31.800 31.800 32.024 -0.224 RESID 43 (V): H 8.730 8.730 8.618 0.112 RESID 44 (S): N 113.400 113.400 113.954 -0.554 RESID 44 (S): HA 4.360 4.360 4.376 -0.016 RESID 44 (S): C 174.800 174.800 175.186 -0.386 RESID 44 (S): CA 58.400 58.400 58.618 -0.218 RESID 44 (S): CB 63.500 63.500 63.520 -0.020 RESID 44 (S): H 7.760 7.760 7.915 -0.155 RESID 45 (G): N 110.200 110.200 108.600 1.600 RESID 45 (G): C 173.500 173.500 173.950 -0.450 RESID 45 (G): CA 45.300 45.300 44.794 0.506 RESID 45 (G): H 7.820 7.820 7.750 0.070 RESID 46 (A): N 123.900 123.900 122.376 1.524 RESID 46 (A): HA 4.390 4.390 4.223 0.167 RESID 46 (A): C 176.100 176.100 175.695 0.405 RESID 46 (A): CA 51.900 51.900 51.804 0.096 RESID 46 (A): CB 19.800 19.800 19.862 -0.062 RESID 46 (A): H 7.440 7.440 7.815 -0.375 RESID 47 (A): N 123.100 123.100 123.293 -0.193 RESID 47 (A): HA 5.200 5.200 5.034 0.166 RESID 47 (A): C 176.100 176.100 175.697 0.403 RESID 47 (A): CA 50.900 50.900 50.196 0.704 RESID 47 (A): CB 21.900 21.900 21.827 0.073 RESID 47 (A): H 8.350 8.350 7.920 0.430 RESID 48 (F): N 118.700 118.700 118.516 0.184 RESID 48 (F): HA 5.030 5.030 5.186 -0.156 RESID 48 (F): C 171.600 171.600 173.923 -2.323 RESID 48 (F): CA 55.700 55.700 56.468 -0.768 RESID 48 (F): CB 41.200 41.200 43.086 -1.886 RESID 48 (F): H 8.550 8.550 8.913 -0.363 RESID 49 (A): N 120.400 120.400 124.402 -4.002 RESID 49 (A): HA 5.330 5.330 5.441 -0.111 RESID 49 (A): C 175.500 175.500 175.255 0.245 RESID 49 (A): CA 49.300 49.300 50.006 -0.706 RESID 49 (A): CB 23.700 23.700 21.838 1.862 RESID 49 (A): H 9.240 9.240 9.035 0.205 RESID 50 (F): N 115.000 115.000 120.678 -5.678 RESID 50 (F): HA 5.600 5.600 5.659 -0.059 RESID 50 (F): C 176.000 176.000 174.366 1.634 RESID 50 (F): CA 56.500 56.500 56.327 0.173 RESID 50 (F): CB 42.200 42.200 43.489 -1.289 RESID 50 (F): H 7.920 7.920 9.146 -1.226 RESID 51 (I): N 123.000 123.000 121.722 1.278 RESID 51 (I): HA 4.450 4.450 4.779 -0.329 RESID 51 (I): C 173.700 173.700 174.688 -0.988 RESID 51 (I): CA 60.200 60.200 60.426 -0.226 RESID 51 (I): CB 40.700 40.700 40.681 0.020 RESID 51 (I): H 8.490 8.490 9.023 -0.533 RESID 52 (E): N 126.600 126.600 127.442 -0.842 RESID 52 (E): HA 4.770 4.770 4.627 0.143 RESID 52 (E): C 175.300 175.300 175.158 0.142 RESID 52 (E): CA 54.700 54.700 56.893 -2.193 RESID 52 (E): CB 31.500 31.500 31.357 0.143 RESID 52 (E): H 8.610 8.610 9.006 -0.396 RESID 53 (F): N 126.100 126.100 125.261 0.839 RESID 53 (F): HA 4.800 4.800 5.130 -0.330 RESID 53 (F): C 175.400 175.400 174.572 0.828 RESID 53 (F): CA 58.200 58.200 57.183 1.017 RESID 53 (F): CB 40.900 40.900 42.986 -2.086 RESID 53 (F): H 8.800 8.800 8.838 -0.038 RESID 54 (E): N 120.700 120.700 121.590 -0.890 RESID 54 (E): HA 3.930 3.930 4.210 -0.280 RESID 54 (E): C 175.300 175.300 176.216 -0.916 RESID 54 (E): CA 59.100 59.100 57.311 1.789 RESID 54 (E): CB 30.800 30.800 30.762 0.038 RESID 54 (E): H 8.160 8.160 8.233 -0.073 RESID 55 (D): N 117.900 117.900 120.239 -2.339 RESID 55 (D): HA 4.920 4.920 4.882 0.038 RESID 55 (D): C 176.400 176.400 175.648 0.752 RESID 55 (D): CA 52.400 52.400 53.201 -0.801 RESID 55 (D): CB 44.400 44.400 41.195 3.205 RESID 55 (D): H 8.740 8.740 8.360 0.380 RESID 56 (A): N 128.900 128.900 125.983 2.917 RESID 56 (A): HA 3.830 3.830 3.505 0.325 RESID 56 (A): C 179.800 179.800 178.610 1.190 RESID 56 (A): CA 55.200 55.200 55.367 -0.167 RESID 56 (A): CB 18.900 18.900 18.834 0.066 RESID 56 (A): H 8.800 8.800 8.356 0.444 RESID 57 (R): N 119.200 119.200 117.812 1.388 RESID 57 (R): HA 3.890 3.890 4.138 -0.248 RESID 57 (R): C 178.000 178.000 177.150 0.850 RESID 57 (R): CA 58.900 58.900 59.396 -0.496 RESID 57 (R): CB 29.300 29.300 29.180 0.120 RESID 57 (R): H 8.950 8.950 8.464 0.486 RESID 58 (D): N 120.900 120.900 118.103 2.797 RESID 58 (D): HA 4.090 4.090 4.510 -0.420 RESID 58 (D): C 176.700 176.700 177.934 -1.234 RESID 58 (D): CA 56.500 56.500 57.055 -0.555 RESID 58 (D): CB 39.900 39.900 40.616 -0.716 RESID 58 (D): H 7.020 7.020 8.410 -1.390 RESID 59 (A): N 119.700 119.700 122.219 -2.519 RESID 59 (A): HA 3.080 3.080 4.546 -1.466 RESID 59 (A): C 178.100 178.100 179.577 -1.477 RESID 59 (A): CA 54.300 54.300 55.030 -0.730 RESID 59 (A): CB 18.400 18.400 18.662 -0.262 RESID 59 (A): H 6.440 6.440 8.289 -1.849 RESID 60 (A): N 117.600 117.600 121.260 -3.660 RESID 60 (A): HA 3.830 3.830 4.034 -0.204 RESID 60 (A): C 180.900 180.900 179.505 1.395 RESID 60 (A): CA 54.900 54.900 55.555 -0.655 RESID 60 (A): CB 17.700 17.700 18.322 -0.622 RESID 60 (A): H 7.330 7.330 8.347 -1.017 RESID 61 (D): N 120.100 120.100 117.607 2.493 RESID 61 (D): HA 4.210 4.210 4.460 -0.250 RESID 61 (D): C 176.700 176.700 177.318 -0.618 RESID 61 (D): CA 57.100 57.100 56.822 0.278 RESID 61 (D): CB 40.100 40.100 40.397 -0.297 RESID 61 (D): H 7.590 7.590 7.998 -0.408 RESID 62 (A): N 122.200 122.200 120.686 1.514 RESID 62 (A): HA 2.420 2.420 4.220 -1.800 RESID 62 (A): C 179.300 179.300 179.385 -0.085 RESID 62 (A): CA 54.600 54.600 53.800 0.800 RESID 62 (A): CB 19.100 19.100 19.621 -0.521 RESID 62 (A): H 7.440 7.440 7.497 -0.057 RESID 63 (I): N 116.700 116.700 120.094 -3.394 RESID 63 (I): HA 3.240 3.240 4.191 -0.951 RESID 63 (I): C 177.800 177.800 177.962 -0.162 RESID 63 (I): CA 65.600 65.600 63.387 2.213 RESID 63 (I): CB 38.900 38.900 37.952 0.948 RESID 63 (I): H 7.540 7.540 8.776 -1.236 RESID 64 (K): N 117.400 117.400 119.641 -2.241 RESID 64 (K): HA 3.900 3.900 4.094 -0.194 RESID 64 (K): C 178.900 178.900 178.288 0.612 RESID 64 (K): CA 58.800 58.800 59.012 -0.212 RESID 64 (K): CB 32.600 32.600 31.470 1.130 RESID 64 (K): H 7.490 7.490 8.356 -0.866 RESID 65 (E): N 113.800 113.800 118.413 -4.613 RESID 65 (E): HA 4.160 4.160 4.261 -0.101 RESID 65 (E): C 178.300 178.300 177.659 0.641 RESID 65 (E): CA 58.300 58.300 58.315 -0.015 RESID 65 (E): CB 30.700 30.700 28.767 1.933 RESID 65 (E): H 7.960 7.960 7.938 0.022 RESID 66 (K): N 114.700 114.700 117.766 -3.066 RESID 66 (K): HA 4.470 4.470 4.513 -0.043 RESID 66 (K): C 177.500 177.500 176.400 1.100 RESID 66 (K): CA 54.400 54.400 55.159 -0.759 RESID 66 (K): CB 33.000 33.000 31.823 1.177 RESID 66 (K): H 8.050 8.050 7.781 0.269 RESID 67 (D): N 118.800 118.800 120.058 -1.258 RESID 67 (D): HA 4.220 4.220 4.465 -0.244 RESID 67 (D): C 177.700 177.700 177.763 -0.063 RESID 67 (D): CA 58.400 58.400 54.312 4.088 RESID 67 (D): CB 41.400 41.400 41.260 0.140 RESID 67 (D): H 7.620 7.620 7.476 0.144 RESID 68 (G): N 115.600 115.600 108.633 6.967 RESID 68 (G): C 173.800 173.800 174.810 -1.010 RESID 68 (G): CA 45.900 45.900 44.858 1.042 RESID 68 (G): H 8.470 8.470 8.590 -0.120 RESID 69 (C): N 119.200 119.200 119.745 -0.545 RESID 69 (C): HA 4.160 4.160 4.550 -0.390 RESID 69 (C): C 172.600 172.600 173.920 -1.320 RESID 69 (C): CA 58.000 58.000 58.061 -0.061 RESID 69 (C): CB 28.700 28.700 29.270 -0.570 RESID 69 (C): H 7.890 7.890 8.208 -0.318 RESID 70 (D): N 122.200 122.200 121.955 0.245 RESID 70 (D): HA 4.830 4.830 5.001 -0.171 RESID 70 (D): C 176.400 176.400 174.386 2.014 RESID 70 (D): CA 54.700 54.700 53.700 1.000 RESID 70 (D): CB 42.700 42.700 44.594 -1.894 RESID 70 (D): H 8.360 8.360 8.824 -0.464 RESID 71 (F): N 127.600 127.600 121.854 5.746 RESID 71 (F): HA 4.600 4.600 4.913 -0.313 RESID 71 (F): C 173.600 173.600 174.840 -1.240 RESID 71 (F): CA 56.800 56.800 57.192 -0.392 RESID 71 (F): CB 40.700 40.700 41.459 -0.758 RESID 71 (F): H 9.390 9.390 8.354 1.036 RESID 72 (E): N 123.900 123.900 120.683 3.217 RESID 72 (E): HA 3.540 3.540 3.695 -0.155 RESID 72 (E): C 175.500 175.500 175.728 -0.228 RESID 72 (E): CA 56.700 56.700 56.591 0.109 RESID 72 (E): CB 27.300 27.300 29.288 -1.988 RESID 72 (E): H 8.940 8.940 7.721 1.219 RESID 73 (G): N 105.200 105.200 107.066 -1.866 RESID 73 (G): C 174.100 174.100 173.788 0.312 RESID 73 (G): CA 45.600 45.600 44.708 0.892 RESID 73 (G): H 8.350 8.350 8.239 0.111 RESID 74 (N): N 121.000 121.000 118.060 2.940 RESID 74 (N): HA 4.760 4.760 4.939 -0.179 RESID 74 (N): C 174.000 174.000 173.067 0.933 RESID 74 (N): CA 50.900 50.900 52.514 -1.614 RESID 74 (N): CB 39.700 39.700 40.831 -1.131 RESID 74 (N): H 7.740 7.740 7.329 0.411 RESID 75 (K): N 121.400 121.400 121.385 0.015 RESID 75 (K): HA 4.470 4.470 4.665 -0.195 RESID 75 (K): C 176.900 176.900 174.597 2.303 RESID 75 (K): CA 55.300 55.300 56.100 -0.800 RESID 75 (K): CB 31.900 31.900 33.507 -1.607 RESID 75 (K): H 8.380 8.380 8.471 -0.091 RESID 76 (L): N 127.400 127.400 123.812 3.588 RESID 76 (L): HA 4.430 4.430 4.640 -0.210 RESID 76 (L): C 177.600 177.600 173.630 3.970 RESID 76 (L): CA 55.300 55.300 55.368 -0.068 RESID 76 (L): CB 43.100 43.100 47.014 -3.914 RESID 76 (L): H 8.950 8.950 8.598 0.352 RESID 77 (R): N 121.800 121.800 123.495 -1.695 RESID 77 (R): HA 4.900 4.900 4.842 0.058 RESID 77 (R): C 174.700 174.700 173.530 1.170 RESID 77 (R): CA 54.000 54.000 55.610 -1.610 RESID 77 (R): CB 32.300 32.300 34.197 -1.897 RESID 77 (R): H 7.530 7.530 8.886 -1.356 RESID 78 (V): N 127.000 127.000 125.100 1.900 RESID 78 (V): HA 5.280 5.280 4.323 0.957 RESID 78 (V): C 174.200 174.200 174.053 0.147 RESID 78 (V): CA 61.200 61.200 61.635 -0.435 RESID 78 (V): CB 33.400 33.400 34.809 -1.409 RESID 78 (V): H 9.660 9.660 8.549 1.111 RESID 79 (E): N 121.900 121.900 126.906 -5.006 RESID 79 (E): HA 4.710 4.710 4.568 0.142 RESID 79 (E): C 174.600 174.600 174.269 0.331 RESID 79 (E): CA 53.900 53.900 55.475 -1.575 RESID 79 (E): CB 34.400 34.400 33.928 0.472 RESID 79 (E): H 8.980 8.980 8.188 0.792 RESID 80 (V): N 121.300 121.300 122.089 -0.789 RESID 80 (V): HA 4.370 4.370 4.364 0.006 RESID 80 (V): CA 61.000 61.000 58.636 2.364 RESID 80 (V): CB 32.100 32.100 31.270 0.830 RESID 80 (V): H 8.410 8.410 8.364 0.046 RESID 81 (P): HA 4.260 4.260 4.293 -0.033 RESID 81 (P): C 176.100 176.100 177.190 -1.090 RESID 81 (P): CA 63.100 63.100 64.733 -1.633 RESID 81 (P): CB 32.100 32.100 31.762 0.338 RESID 82 (F): N 122.200 122.200 115.104 7.096 RESID 82 (F): HA 4.290 4.290 4.446 -0.156 RESID 82 (F): C 175.300 175.300 176.223 -0.923 RESID 82 (F): CA 58.100 58.100 57.597 0.503 RESID 82 (F): CB 39.400 39.400 38.610 0.790 RESID 82 (F): H 8.150 8.150 7.736 0.414 RESID 83 (N): N 120.800 120.800 116.300 4.500 RESID 83 (N): HA 4.440 4.440 4.027 0.413 RESID 83 (N): C 174.100 174.100 174.237 -0.137 RESID 83 (N): CA 52.700 52.700 55.322 -2.622 RESID 83 (N): CB 38.700 38.700 37.706 0.994 RESID 83 (N): H 8.110 8.110 7.826 0.284 RESID 84 (A): N 123.700 123.700 119.022 4.678 RESID 84 (A): HA 4.080 4.080 4.802 -0.722 RESID 84 (A): C 177.100 177.100 176.214 0.886 RESID 84 (A): CA 52.400 52.400 52.082 0.318 RESID 84 (A): CB 19.100 19.100 21.173 -2.073 RESID 84 (A): H 8.020 8.020 8.011 0.009 RESID 85 (R): N 120.200 120.200 120.211 -0.011 RESID 85 (R): HA 4.150 4.150 4.314 -0.164 RESID 85 (R): C 175.200 175.200 175.144 0.056 RESID 85 (R): CA 56.000 56.000 56.090 -0.090 RESID 85 (R): CB 30.800 30.800 28.175 2.625 RESID 85 (R): H 8.040 8.040 8.845 -0.805 N HA C CA CB H RESID 1 (M): 0.442 -0.203 -0.930 0.318 -0.952 0.724 RESID 2 (V): -2.287 -0.100 0.618 -0.740 2.215 -0.271 RESID 3 (I): 2.260 -0.321 -0.728 0.601 -1.026 0.149 RESID 4 (R): -3.141 0.066 -0.774 -2.410 0.237 -0.487 RESID 5 (E): 4.117 -0.198 0.179 1.022 0.967 0.094 RESID 6 (S): 1.719 0.385 1.580 -0.576 0.367 0.599 RESID 7 (V): -0.621 -0.059 1.003 0.230 -2.250 -0.305 RESID 8 (S): -5.079 -0.506 -0.705 0.406 0.507 -0.201 RESID 9 (R): -1.737 0.318 0.172 -0.659 0.308 -1.289 RESID 10 (I): -7.968 0.634 -1.241 -1.907 1.551 0.127 RESID 11 (Y): -4.931 -0.080 -0.315 0.434 -0.492 0.712 RESID 12 (V): 4.422 0.089 0.638 1.224 -1.695 0.284 RESID 13 (G): 3.574 ----- -0.167 -0.330 ----- 0.877 RESID 14 (N): -1.025 0.063 0.465 -0.692 0.758 0.637 RESID 15 (L): -0.339 0.330 ----- 2.392 -0.093 -0.039 RESID 16 (P): ----- -0.393 -5.096 -0.791 0.607 ----- RESID 17 (S): -1.720 0.218 0.660 -1.783 1.411 -0.081 RESID 18 (H): 1.111 -0.213 1.779 0.457 -2.170 0.531 RESID 19 (V): -4.668 -0.047 -1.991 0.533 -0.848 -1.596 RESID 20 (S): -2.176 0.033 0.412 -2.054 1.127 0.211 RESID 21 (S): -0.647 -0.345 -0.330 0.795 3.777 0.159 RESID 22 (R): 0.507 -0.232 -0.476 -0.247 -0.397 0.438 RESID 23 (D): -2.134 -0.043 0.363 -0.238 0.247 -0.423 RESID 24 (V): -0.498 -0.526 0.337 0.852 -0.864 -0.786 RESID 25 (E): 1.029 -0.464 -0.368 0.340 0.182 0.635 RESID 26 (N): -1.906 -0.192 -0.182 0.365 -0.337 0.016 RESID 27 (E): -1.450 -0.044 -2.614 -1.733 -0.561 -0.722 RESID 28 (F): -4.245 0.113 -1.889 -0.798 1.704 -0.789 RESID 29 (R): 1.194 0.117 -0.060 -0.283 -0.184 0.035 RESID 30 (K): -0.432 -0.365 -1.300 -0.024 -0.742 -0.082 RESID 31 (Y): -2.472 -0.357 -2.210 -0.453 -1.896 -0.721 RESID 32 (G): -0.161 ----- 4.650 -0.511 ----- -0.686 RESID 33 (N): -5.431 -0.192 1.385 1.390 0.514 0.027 RESID 34 (I): 1.419 -0.067 0.326 0.069 1.724 0.313 RESID 35 (L): -1.956 -0.281 0.491 0.498 0.524 -0.100 RESID 36 (K): -1.231 -0.351 -0.510 0.252 0.378 -0.524 RESID 37 (C): 5.662 -1.048 -1.392 1.295 -4.366 0.032 RESID 38 (D): 7.231 -0.128 0.020 -0.588 -1.518 -0.429 RESID 39 (V): 2.722 -0.853 -0.400 0.454 -1.069 -0.269 RESID 40 (K): 2.708 -0.643 -0.706 -0.481 -0.595 -0.654 RESID 41 (K): -3.198 -0.250 2.124 0.115 0.027 -0.469 RESID 42 (T): -2.826 0.049 0.661 -0.682 1.721 0.241 RESID 43 (V): -7.396 -0.023 0.665 0.411 -0.224 0.112 RESID 44 (S): -0.554 -0.016 -0.386 -0.218 -0.020 -0.155 RESID 45 (G): 1.600 ----- -0.450 0.506 ----- 0.070 RESID 46 (A): 1.524 0.167 0.405 0.096 -0.062 -0.375 RESID 47 (A): -0.193 0.166 0.403 0.704 0.073 0.430 RESID 48 (F): 0.184 -0.156 -2.323 -0.768 -1.886 -0.363 RESID 49 (A): -4.002 -0.111 0.245 -0.706 1.862 0.205 RESID 50 (F): -5.678 -0.059 1.634 0.173 -1.289 -1.226 RESID 51 (I): 1.278 -0.329 -0.988 -0.226 0.020 -0.533 RESID 52 (E): -0.842 0.143 0.142 -2.193 0.143 -0.396 RESID 53 (F): 0.839 -0.330 0.828 1.017 -2.086 -0.038 RESID 54 (E): -0.890 -0.280 -0.916 1.789 0.038 -0.073 RESID 55 (D): -2.339 0.038 0.752 -0.801 3.205 0.380 RESID 56 (A): 2.917 0.325 1.190 -0.167 0.066 0.444 RESID 57 (R): 1.388 -0.248 0.850 -0.496 0.120 0.486 RESID 58 (D): 2.797 -0.420 -1.234 -0.555 -0.716 -1.390 RESID 59 (A): -2.519 -1.466 -1.477 -0.730 -0.262 -1.849 RESID 60 (A): -3.660 -0.204 1.395 -0.655 -0.622 -1.017 RESID 61 (D): 2.493 -0.250 -0.618 0.278 -0.297 -0.408 RESID 62 (A): 1.514 -1.800 -0.085 0.800 -0.521 -0.057 RESID 63 (I): -3.394 -0.951 -0.162 2.213 0.948 -1.236 RESID 64 (K): -2.241 -0.194 0.612 -0.212 1.130 -0.866 RESID 65 (E): -4.613 -0.101 0.641 -0.015 1.933 0.022 RESID 66 (K): -3.066 -0.043 1.100 -0.759 1.177 0.269 RESID 67 (D): -1.258 -0.244 -0.063 4.088 0.140 0.144 RESID 68 (G): 6.967 ----- -1.010 1.042 ----- -0.120 RESID 69 (C): -0.545 -0.390 -1.320 -0.061 -0.570 -0.318 RESID 70 (D): 0.245 -0.171 2.014 1.000 -1.894 -0.464 RESID 71 (F): 5.746 -0.313 -1.240 -0.392 -0.758 1.036 RESID 72 (E): 3.217 -0.155 -0.228 0.109 -1.988 1.219 RESID 73 (G): -1.866 ----- 0.312 0.892 ----- 0.111 RESID 74 (N): 2.940 -0.179 0.933 -1.614 -1.131 0.411 RESID 75 (K): 0.015 -0.195 2.303 -0.800 -1.607 -0.091 RESID 76 (L): 3.588 -0.210 3.970 -0.068 -3.914 0.352 RESID 77 (R): -1.695 0.058 1.170 -1.610 -1.897 -1.356 RESID 78 (V): 1.900 0.957 0.147 -0.435 -1.409 1.111 RESID 79 (E): -5.006 0.142 0.331 -1.575 0.472 0.792 RESID 80 (V): -0.789 0.006 ----- 2.364 0.830 0.046 RESID 81 (P): ----- -0.033 -1.090 -1.633 0.338 ----- RESID 82 (F): 7.096 -0.156 -0.923 0.503 0.790 0.414 RESID 83 (N): 4.500 0.413 -0.137 -2.622 0.994 0.284 RESID 84 (A): 4.678 -0.722 0.886 0.318 -2.073 0.009 RESID 85 (R): -0.011 -0.164 0.056 -0.090 2.625 -0.805 DATA CS_STAT_INFO N RMS: 3.235 ppm Count: 83 Average Difference: 0.232 +/- 3.246 ppm DATA CS_STAT_INFO HA RMS: 0.437 ppm Count: 91 Average Difference: 0.145 +/- 0.414 ppm DATA CS_STAT_INFO C RMS: 1.333 ppm Count: 84 Average Difference: -0.021 +/- 1.340 ppm DATA CS_STAT_INFO CA RMS: 1.100 ppm Count: 86 Average Difference: 0.068 +/- 1.104 ppm DATA CS_STAT_INFO CB RMS: 1.408 ppm Count: 81 Average Difference: 0.127 +/- 1.411 ppm DATA CS_STAT_INFO HN RMS: 0.625 ppm Count: 83 Average Difference: 0.107 +/- 0.619 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 0 (H): HA 4.590 4.590 4.359 0.231 RESID 0 (H): C 174.000 174.000 173.471 0.529 RESID 0 (H): CA 55.300 55.300 56.335 -1.035 RESID 0 (H): CB 29.300 29.300 28.822 0.478 RESID 1 (M): N 122.400 122.400 118.705 3.695 RESID 1 (M): HA 4.340 4.340 4.505 -0.165 RESID 1 (M): C 175.600 175.600 174.508 1.092 RESID 1 (M): CA 55.600 55.600 54.719 0.881 RESID 1 (M): CB 32.800 32.800 34.729 -1.929 RESID 1 (M): H 8.310 8.310 7.941 0.369 RESID 2 (V): N 123.200 123.200 121.237 1.963 RESID 2 (V): HA 3.960 3.960 4.270 -0.310 RESID 2 (V): C 175.600 175.600 176.240 -0.640 RESID 2 (V): CA 62.300 62.300 62.096 0.204 RESID 2 (V): CB 32.300 32.300 33.325 -1.025 RESID 2 (V): H 8.180 8.180 8.238 -0.058 RESID 3 (I): N 126.200 126.200 124.036 2.164 RESID 3 (I): HA 4.050 4.050 3.882 0.168 RESID 3 (I): C 175.800 175.800 175.456 0.344 RESID 3 (I): CA 60.700 60.700 62.059 -1.359 RESID 3 (I): CB 38.300 38.300 37.005 1.295 RESID 3 (I): H 8.230 8.230 8.387 -0.157 RESID 4 (R): N 126.100 126.100 121.787 4.313 RESID 4 (R): HA 4.180 4.180 4.424 -0.244 RESID 4 (R): C 175.900 175.900 175.075 0.825 RESID 4 (R): CA 56.000 56.000 54.999 1.001 RESID 4 (R): CB 30.700 30.700 32.539 -1.839 RESID 4 (R): H 8.360 8.360 7.846 0.514 RESID 5 (E): N 122.200 122.200 124.315 -2.115 RESID 5 (E): HA 4.140 4.140 4.379 -0.239 RESID 5 (E): C 176.100 176.100 176.187 -0.087 RESID 5 (E): CA 56.600 56.600 56.247 0.353 RESID 5 (E): CB 30.300 30.300 30.590 -0.290 RESID 5 (E): H 8.400 8.400 8.598 -0.198 RESID 6 (S): N 116.200 116.200 119.755 -3.555 RESID 6 (S): HA 4.350 4.350 4.414 -0.064 RESID 6 (S): C 174.300 174.300 174.165 0.135 RESID 6 (S): CA 58.200 58.200 58.336 -0.136 RESID 6 (S): CB 63.800 63.800 63.772 0.028 RESID 6 (S): H 8.270 8.270 8.480 -0.210 RESID 7 (V): N 119.800 119.800 125.017 -5.217 RESID 7 (V): HA 4.300 4.300 4.213 0.087 RESID 7 (V): C 175.500 175.500 175.389 0.111 RESID 7 (V): CA 61.700 61.700 62.288 -0.588 RESID 7 (V): CB 32.800 32.800 32.394 0.406 RESID 7 (V): H 7.840 7.840 8.445 -0.605 RESID 8 (S): N 117.800 117.800 122.953 -5.153 RESID 8 (S): HA 4.240 4.240 4.802 -0.562 RESID 8 (S): C 172.500 172.500 172.907 -0.407 RESID 8 (S): CA 58.500 58.500 58.240 0.260 RESID 8 (S): CB 63.600 63.600 63.370 0.230 RESID 8 (S): H 8.530 8.530 8.942 -0.412 RESID 9 (R): N 123.000 123.000 123.499 -0.499 RESID 9 (R): HA 5.500 5.500 5.036 0.464 RESID 9 (R): C 175.000 175.000 174.470 0.530 RESID 9 (R): CA 54.300 54.300 54.664 -0.364 RESID 9 (R): CB 33.400 33.400 32.450 0.950 RESID 9 (R): H 7.350 7.350 8.506 -1.156 RESID 10 (I): N 114.000 114.000 121.524 -7.524 RESID 10 (I): HA 4.820 4.820 4.128 0.692 RESID 10 (I): C 173.000 173.000 174.514 -1.514 RESID 10 (I): CA 59.400 59.400 61.324 -1.924 RESID 10 (I): CB 40.900 40.900 38.965 1.935 RESID 10 (I): H 8.830 8.830 8.543 0.287 RESID 11 (Y): N 123.400 123.400 126.479 -3.079 RESID 11 (Y): HA 4.930 4.930 5.016 -0.086 RESID 11 (Y): C 173.000 173.000 173.459 -0.459 RESID 11 (Y): CA 56.000 56.000 55.452 0.548 RESID 11 (Y): CB 40.900 40.900 41.980 -1.079 RESID 11 (Y): H 8.690 8.690 7.861 0.829 RESID 12 (V): N 126.300 126.300 125.409 0.891 RESID 12 (V): HA 4.560 4.560 4.181 0.379 RESID 12 (V): C 174.100 174.100 174.065 0.035 RESID 12 (V): CA 60.200 60.200 60.580 -0.380 RESID 12 (V): CB 33.400 33.400 35.025 -1.625 RESID 12 (V): H 8.370 8.370 7.904 0.466 RESID 13 (G): N 113.000 113.000 110.737 2.263 RESID 13 (G): C 173.100 173.100 173.305 -0.205 RESID 13 (G): CA 43.300 43.300 42.998 0.301 RESID 13 (G): H 9.350 9.350 8.538 0.812 RESID 14 (N): N 113.900 113.900 115.918 -2.018 RESID 14 (N): HA 4.280 4.280 4.057 0.223 RESID 14 (N): C 175.800 175.800 174.702 1.098 RESID 14 (N): CA 53.600 53.600 53.914 -0.314 RESID 14 (N): CB 37.700 37.700 36.972 0.728 RESID 14 (N): H 8.800 8.800 8.277 0.523 RESID 15 (L): N 115.800 115.800 121.384 -5.584 RESID 15 (L): HA 4.990 4.990 4.303 0.687 RESID 15 (L): CA 55.600 55.600 53.820 1.780 RESID 15 (L): CB 41.600 41.600 42.954 -1.354 RESID 15 (L): H 7.150 7.150 7.737 -0.587 RESID 16 (P): HA 4.070 4.070 4.552 -0.482 RESID 16 (P): C 171.500 171.500 178.094 -6.594 RESID 16 (P): CA 62.500 62.500 62.544 -0.044 RESID 16 (P): CB 32.000 32.000 32.533 -0.533 RESID 17 (S): N 115.200 115.200 114.488 0.712 RESID 17 (S): HA 4.300 4.300 3.894 0.406 RESID 17 (S): C 174.200 174.200 173.759 0.441 RESID 17 (S): CA 58.200 58.200 59.282 -1.082 RESID 17 (S): CB 63.900 63.900 62.992 0.908 RESID 17 (S): H 8.470 8.470 8.488 -0.018 RESID 18 (H): N 120.800 120.800 117.156 3.644 RESID 18 (H): HA 4.550 4.550 4.206 0.344 RESID 18 (H): C 175.100 175.100 174.891 0.209 RESID 18 (H): CA 55.500 55.500 56.175 -0.675 RESID 18 (H): CB 29.300 29.300 27.758 1.542 RESID 18 (H): H 8.540 8.540 7.904 0.636 RESID 19 (V): N 115.700 115.700 115.123 0.577 RESID 19 (V): HA 4.260 4.260 3.891 0.369 RESID 19 (V): C 174.000 174.000 176.457 -2.457 RESID 19 (V): CA 61.900 61.900 63.169 -1.269 RESID 19 (V): CB 32.600 32.600 32.169 0.431 RESID 19 (V): H 6.650 6.650 7.999 -1.349 RESID 20 (S): N 118.800 118.800 121.974 -3.174 RESID 20 (S): HA 4.710 4.710 4.590 0.120 RESID 20 (S): C 175.900 175.900 176.213 -0.313 RESID 20 (S): CA 55.800 55.800 58.264 -2.464 RESID 20 (S): CB 66.600 66.600 64.722 1.878 RESID 20 (S): H 8.930 8.930 8.142 0.788 RESID 21 (S): N 117.100 117.100 118.914 -1.814 RESID 21 (S): HA 3.880 3.880 4.138 -0.258 RESID 21 (S): C 176.200 176.200 176.801 -0.601 RESID 21 (S): CA 62.300 62.300 61.527 0.773 RESID 21 (S): CB 66.800 66.800 63.319 3.481 RESID 21 (S): H 9.080 9.080 9.032 0.048 RESID 22 (R): N 121.200 121.200 120.114 1.086 RESID 22 (R): HA 3.990 3.990 4.145 -0.155 RESID 22 (R): C 177.900 177.900 178.347 -0.447 RESID 22 (R): CA 58.700 58.700 59.522 -0.822 RESID 22 (R): CB 29.600 29.600 29.991 -0.391 RESID 22 (R): H 7.940 7.940 8.489 -0.549 RESID 23 (D): N 118.800 118.800 120.392 -1.592 RESID 23 (D): HA 4.390 4.390 4.587 -0.197 RESID 23 (D): C 179.200 179.200 178.512 0.688 RESID 23 (D): CA 57.300 57.300 56.897 0.403 RESID 23 (D): CB 41.000 41.000 40.870 0.130 RESID 23 (D): H 7.480 7.480 7.704 -0.224 RESID 24 (V): N 119.500 119.500 120.944 -1.444 RESID 24 (V): HA 3.370 3.370 3.957 -0.587 RESID 24 (V): C 177.500 177.500 177.535 -0.035 RESID 24 (V): CA 66.900 66.900 65.133 1.767 RESID 24 (V): CB 31.400 31.400 32.177 -0.777 RESID 24 (V): H 7.450 7.450 8.440 -0.990 RESID 25 (E): N 121.400 121.400 120.969 0.431 RESID 25 (E): HA 3.570 3.570 3.941 -0.371 RESID 25 (E): C 178.400 178.400 178.699 -0.299 RESID 25 (E): CA 60.600 60.600 60.591 0.009 RESID 25 (E): CB 29.600 29.600 29.525 0.075 RESID 25 (E): H 8.580 8.580 8.178 0.402 RESID 26 (N): N 114.800 114.800 116.615 -1.815 RESID 26 (N): HA 4.320 4.320 4.526 -0.206 RESID 26 (N): C 177.400 177.400 177.573 -0.173 RESID 26 (N): CA 55.900 55.900 55.468 0.432 RESID 26 (N): CB 37.900 37.900 38.251 -0.351 RESID 26 (N): H 8.180 8.180 7.823 0.357 RESID 27 (E): N 118.900 118.900 120.669 -1.769 RESID 27 (E): HA 4.140 4.140 4.131 0.009 RESID 27 (E): C 176.400 176.400 179.093 -2.693 RESID 27 (E): CA 57.400 57.400 59.214 -1.814 RESID 27 (E): CB 29.400 29.400 29.847 -0.447 RESID 27 (E): H 7.340 7.340 8.062 -0.722 RESID 28 (F): N 114.100 114.100 118.719 -4.619 RESID 28 (F): HA 4.550 4.550 4.542 0.008 RESID 28 (F): C 176.300 176.300 177.767 -1.467 RESID 28 (F): CA 60.000 60.000 61.019 -1.019 RESID 28 (F): CB 40.800 40.800 39.268 1.532 RESID 28 (F): H 7.660 7.660 8.254 -0.594 RESID 29 (R): N 121.700 121.700 119.048 2.652 RESID 29 (R): HA 4.410 4.410 4.322 0.088 RESID 29 (R): C 177.100 177.100 177.653 -0.553 RESID 29 (R): CA 58.200 58.200 59.038 -0.838 RESID 29 (R): CB 29.300 29.300 30.103 -0.803 RESID 29 (R): H 8.120 8.120 8.289 -0.169 RESID 30 (K): N 117.200 117.200 117.760 -0.560 RESID 30 (K): HA 3.830 3.830 4.179 -0.349 RESID 30 (K): C 177.100 177.100 178.657 -1.557 RESID 30 (K): CA 57.800 57.800 58.050 -0.251 RESID 30 (K): CB 31.100 31.100 31.879 -0.779 RESID 30 (K): H 7.630 7.630 7.783 -0.153 RESID 31 (Y): N 117.100 117.100 119.638 -2.538 RESID 31 (Y): HA 4.150 4.150 4.474 -0.324 RESID 31 (Y): C 174.400 174.400 176.549 -2.149 RESID 31 (Y): CA 59.900 59.900 60.359 -0.459 RESID 31 (Y): CB 37.900 37.900 39.740 -1.840 RESID 31 (Y): H 7.410 7.410 8.093 -0.683 RESID 32 (G): N 104.100 104.100 103.910 0.190 RESID 32 (G): C 177.000 177.000 171.663 5.337 RESID 32 (G): CA 44.500 44.500 44.713 -0.213 RESID 32 (G): H 7.240 7.240 7.997 -0.757 RESID 33 (N): N 115.300 115.300 118.594 -3.294 RESID 33 (N): HA 4.440 4.440 4.671 -0.231 RESID 33 (N): C 175.500 175.500 174.547 0.953 RESID 33 (N): CA 54.300 54.300 52.224 2.076 RESID 33 (N): CB 38.400 38.400 39.021 -0.621 RESID 33 (N): H 8.460 8.460 8.401 0.059 RESID 34 (I): N 126.700 126.700 124.812 1.888 RESID 34 (I): HA 3.790 3.790 4.176 -0.386 RESID 34 (I): C 175.600 175.600 174.943 0.657 RESID 34 (I): CA 61.300 61.300 60.877 0.423 RESID 34 (I): CB 40.000 40.000 38.502 1.498 RESID 34 (I): H 8.050 8.050 8.145 -0.095 RESID 35 (L): N 127.400 127.400 129.004 -1.604 RESID 35 (L): HA 4.160 4.160 4.490 -0.330 RESID 35 (L): C 177.200 177.200 177.254 -0.054 RESID 35 (L): CA 55.500 55.500 55.137 0.363 RESID 35 (L): CB 42.700 42.700 42.086 0.615 RESID 35 (L): H 8.780 8.780 8.774 0.006 RESID 36 (K): N 117.000 117.000 118.250 -1.250 RESID 36 (K): HA 4.240 4.240 4.557 -0.317 RESID 36 (K): C 173.600 173.600 173.958 -0.358 RESID 36 (K): CA 55.900 55.900 55.635 0.265 RESID 36 (K): CB 36.600 36.600 35.205 1.395 RESID 36 (K): H 7.110 7.110 7.654 -0.544 RESID 37 (C): N 125.400 125.400 120.334 5.066 RESID 37 (C): HA 4.700 4.700 5.729 -1.029 RESID 37 (C): C 171.600 171.600 172.767 -1.167 RESID 37 (C): CA 57.900 57.900 56.781 1.119 RESID 37 (C): CB 27.100 27.100 31.334 -4.234 RESID 37 (C): H 8.610 8.610 8.727 -0.117 RESID 38 (D): N 128.200 128.200 121.770 6.430 RESID 38 (D): HA 4.950 4.950 4.953 -0.003 RESID 38 (D): C 174.300 174.300 173.942 0.358 RESID 38 (D): CA 53.200 53.200 53.908 -0.708 RESID 38 (D): CB 44.300 44.300 45.428 -1.129 RESID 38 (D): H 8.290 8.290 8.812 -0.522 RESID 39 (V): N 123.500 123.500 120.590 2.910 RESID 39 (V): HA 4.300 4.300 4.944 -0.644 RESID 39 (V): C 175.000 175.000 175.092 -0.092 RESID 39 (V): CA 61.700 61.700 61.323 0.377 RESID 39 (V): CB 33.100 33.100 34.081 -0.981 RESID 39 (V): H 8.380 8.380 8.557 -0.177 RESID 40 (K): N 129.100 129.100 126.990 2.110 RESID 40 (K): HA 4.320 4.320 4.909 -0.589 RESID 40 (K): C 173.700 173.700 174.699 -0.999 RESID 40 (K): CA 53.900 53.900 54.511 -0.611 RESID 40 (K): CB 35.500 35.500 35.340 0.161 RESID 40 (K): H 8.680 8.680 9.266 -0.586 RESID 41 (K): N 117.300 117.300 120.605 -3.305 RESID 41 (K): HA 4.980 4.980 5.239 -0.259 RESID 41 (K): C 177.800 177.800 175.648 2.152 RESID 41 (K): CA 54.600 54.600 54.457 0.143 RESID 41 (K): CB 35.000 35.000 34.968 0.032 RESID 41 (K): H 7.900 7.900 8.317 -0.417 RESID 42 (T): N 113.200 113.200 115.951 -2.751 RESID 42 (T): HA 4.680 4.680 4.692 -0.012 RESID 42 (T): C 176.900 176.900 176.550 0.350 RESID 42 (T): CA 60.200 60.200 60.544 -0.344 RESID 42 (T): CB 71.600 71.600 69.944 1.656 RESID 42 (T): H 8.730 8.730 8.485 0.245 RESID 43 (V): N 120.000 120.000 124.122 -4.122 RESID 43 (V): HA 3.920 3.920 4.014 -0.094 RESID 43 (V): C 177.000 177.000 176.541 0.459 RESID 43 (V): CA 64.700 64.700 64.473 0.227 RESID 43 (V): CB 31.800 31.800 31.715 0.085 RESID 43 (V): H 8.730 8.730 8.540 0.190 RESID 44 (S): N 113.400 113.400 115.474 -2.074 RESID 44 (S): HA 4.360 4.360 4.372 -0.012 RESID 44 (S): C 174.800 174.800 175.455 -0.655 RESID 44 (S): CA 58.400 58.400 58.610 -0.210 RESID 44 (S): CB 63.500 63.500 63.506 -0.006 RESID 44 (S): H 7.760 7.760 7.989 -0.229 RESID 45 (G): N 110.200 110.200 108.601 1.599 RESID 45 (G): C 173.500 173.500 173.947 -0.447 RESID 45 (G): CA 45.300 45.300 44.786 0.514 RESID 45 (G): H 7.820 7.820 7.754 0.066 RESID 46 (A): N 123.900 123.900 122.221 1.679 RESID 46 (A): HA 4.390 4.390 4.241 0.149 RESID 46 (A): C 176.100 176.100 175.633 0.467 RESID 46 (A): CA 51.900 51.900 51.833 0.067 RESID 46 (A): CB 19.800 19.800 19.900 -0.100 RESID 46 (A): H 7.440 7.440 7.813 -0.373 RESID 47 (A): N 123.100 123.100 122.829 0.271 RESID 47 (A): HA 5.200 5.200 5.062 0.138 RESID 47 (A): C 176.100 176.100 175.602 0.498 RESID 47 (A): CA 50.900 50.900 49.988 0.912 RESID 47 (A): CB 21.900 21.900 22.041 -0.141 RESID 47 (A): H 8.350 8.350 7.901 0.449 RESID 48 (F): N 118.700 118.700 117.745 0.955 RESID 48 (F): HA 5.030 5.030 5.325 -0.295 RESID 48 (F): C 171.600 171.600 174.209 -2.609 RESID 48 (F): CA 55.700 55.700 56.718 -1.018 RESID 48 (F): CB 41.200 41.200 43.099 -1.899 RESID 48 (F): H 8.550 8.550 9.042 -0.492 RESID 49 (A): N 120.400 120.400 124.823 -4.423 RESID 49 (A): HA 5.330 5.330 5.234 0.096 RESID 49 (A): C 175.500 175.500 175.497 0.003 RESID 49 (A): CA 49.300 49.300 50.312 -1.012 RESID 49 (A): CB 23.700 23.700 21.350 2.350 RESID 49 (A): H 9.240 9.240 8.920 0.320 RESID 50 (F): N 115.000 115.000 120.039 -5.039 RESID 50 (F): HA 5.600 5.600 5.553 0.047 RESID 50 (F): C 176.000 176.000 174.278 1.722 RESID 50 (F): CA 56.500 56.500 56.422 0.078 RESID 50 (F): CB 42.200 42.200 43.288 -1.087 RESID 50 (F): H 7.920 7.920 8.956 -1.036 RESID 51 (I): N 123.000 123.000 122.030 0.970 RESID 51 (I): HA 4.450 4.450 4.649 -0.199 RESID 51 (I): C 173.700 173.700 174.472 -0.772 RESID 51 (I): CA 60.200 60.200 60.558 -0.358 RESID 51 (I): CB 40.700 40.700 40.499 0.201 RESID 51 (I): H 8.490 8.490 8.837 -0.347 RESID 52 (E): N 126.600 126.600 127.444 -0.844 RESID 52 (E): HA 4.770 4.770 4.846 -0.076 RESID 52 (E): C 175.300 175.300 175.250 0.050 RESID 52 (E): CA 54.700 54.700 56.337 -1.637 RESID 52 (E): CB 31.500 31.500 31.662 -0.162 RESID 52 (E): H 8.610 8.610 9.123 -0.513 RESID 53 (F): N 126.100 126.100 125.513 0.587 RESID 53 (F): HA 4.800 4.800 5.162 -0.362 RESID 53 (F): C 175.400 175.400 175.108 0.292 RESID 53 (F): CA 58.200 58.200 56.456 1.744 RESID 53 (F): CB 40.900 40.900 43.556 -2.656 RESID 53 (F): H 8.800 8.800 8.995 -0.195 RESID 54 (E): N 120.700 120.700 120.828 -0.128 RESID 54 (E): HA 3.930 3.930 4.294 -0.364 RESID 54 (E): C 175.300 175.300 175.899 -0.599 RESID 54 (E): CA 59.100 59.100 57.424 1.676 RESID 54 (E): CB 30.800 30.800 30.323 0.477 RESID 54 (E): H 8.160 8.160 8.142 0.018 RESID 55 (D): N 117.900 117.900 120.925 -3.025 RESID 55 (D): HA 4.920 4.920 4.925 -0.005 RESID 55 (D): C 176.400 176.400 175.552 0.848 RESID 55 (D): CA 52.400 52.400 53.317 -0.917 RESID 55 (D): CB 44.400 44.400 42.051 2.349 RESID 55 (D): H 8.740 8.740 8.051 0.689 RESID 56 (A): N 128.900 128.900 127.398 1.502 RESID 56 (A): HA 3.830 3.830 3.180 0.650 RESID 56 (A): C 179.800 179.800 178.330 1.470 RESID 56 (A): CA 55.200 55.200 54.992 0.208 RESID 56 (A): CB 18.900 18.900 19.188 -0.288 RESID 56 (A): H 8.800 8.800 8.497 0.303 RESID 57 (R): N 119.200 119.200 116.453 2.747 RESID 57 (R): HA 3.890 3.890 4.127 -0.237 RESID 57 (R): C 178.000 178.000 177.133 0.867 RESID 57 (R): CA 58.900 58.900 58.728 0.172 RESID 57 (R): CB 29.300 29.300 29.457 -0.158 RESID 57 (R): H 8.950 8.950 8.410 0.540 RESID 58 (D): N 120.900 120.900 120.048 0.852 RESID 58 (D): HA 4.090 4.090 4.551 -0.461 RESID 58 (D): C 176.700 176.700 177.628 -0.928 RESID 58 (D): CA 56.500 56.500 56.545 -0.045 RESID 58 (D): CB 39.900 39.900 40.576 -0.676 RESID 58 (D): H 7.020 7.020 8.236 -1.216 RESID 59 (A): N 119.700 119.700 122.185 -2.485 RESID 59 (A): HA 3.080 3.080 4.613 -1.533 RESID 59 (A): C 178.100 178.100 179.612 -1.512 RESID 59 (A): CA 54.300 54.300 54.802 -0.502 RESID 59 (A): CB 18.400 18.400 18.709 -0.309 RESID 59 (A): H 6.440 6.440 7.645 -1.205 RESID 60 (A): N 117.600 117.600 121.173 -3.573 RESID 60 (A): HA 3.830 3.830 4.156 -0.326 RESID 60 (A): C 180.900 180.900 178.983 1.917 RESID 60 (A): CA 54.900 54.900 55.694 -0.794 RESID 60 (A): CB 17.700 17.700 18.330 -0.630 RESID 60 (A): H 7.330 7.330 8.584 -1.254 RESID 61 (D): N 120.100 120.100 117.667 2.433 RESID 61 (D): HA 4.210 4.210 4.477 -0.267 RESID 61 (D): C 176.700 176.700 177.476 -0.776 RESID 61 (D): CA 57.100 57.100 56.613 0.487 RESID 61 (D): CB 40.100 40.100 40.688 -0.588 RESID 61 (D): H 7.590 7.590 8.275 -0.685 RESID 62 (A): N 122.200 122.200 121.681 0.519 RESID 62 (A): HA 2.420 2.420 4.245 -1.825 RESID 62 (A): C 179.300 179.300 179.308 -0.008 RESID 62 (A): CA 54.600 54.600 54.134 0.466 RESID 62 (A): CB 19.100 19.100 19.027 0.073 RESID 62 (A): H 7.440 7.440 7.451 -0.011 RESID 63 (I): N 116.700 116.700 119.517 -2.817 RESID 63 (I): HA 3.240 3.240 4.180 -0.940 RESID 63 (I): C 177.800 177.800 177.879 -0.079 RESID 63 (I): CA 65.600 65.600 62.684 2.916 RESID 63 (I): CB 38.900 38.900 38.011 0.889 RESID 63 (I): H 7.540 7.540 8.538 -0.998 RESID 64 (K): N 117.400 117.400 120.213 -2.813 RESID 64 (K): HA 3.900 3.900 4.096 -0.196 RESID 64 (K): C 178.900 178.900 178.277 0.623 RESID 64 (K): CA 58.800 58.800 59.112 -0.312 RESID 64 (K): CB 32.600 32.600 31.521 1.079 RESID 64 (K): H 7.490 7.490 8.493 -1.003 RESID 65 (E): N 113.800 113.800 117.754 -3.954 RESID 65 (E): HA 4.160 4.160 4.279 -0.119 RESID 65 (E): C 178.300 178.300 177.455 0.845 RESID 65 (E): CA 58.300 58.300 58.124 0.176 RESID 65 (E): CB 30.700 30.700 28.563 2.137 RESID 65 (E): H 7.960 7.960 8.325 -0.365 RESID 66 (K): N 114.700 114.700 118.288 -3.588 RESID 66 (K): HA 4.470 4.470 4.522 -0.052 RESID 66 (K): C 177.500 177.500 176.555 0.945 RESID 66 (K): CA 54.400 54.400 55.298 -0.898 RESID 66 (K): CB 33.000 33.000 32.351 0.649 RESID 66 (K): H 8.050 8.050 7.774 0.276 RESID 67 (D): N 118.800 118.800 120.765 -1.965 RESID 67 (D): HA 4.220 4.220 4.484 -0.264 RESID 67 (D): C 177.700 177.700 177.564 0.136 RESID 67 (D): CA 58.400 58.400 54.424 3.976 RESID 67 (D): CB 41.400 41.400 41.171 0.229 RESID 67 (D): H 7.620 7.620 7.534 0.086 RESID 68 (G): N 115.600 115.600 108.009 7.591 RESID 68 (G): C 173.800 173.800 174.722 -0.922 RESID 68 (G): CA 45.900 45.900 44.685 1.215 RESID 68 (G): H 8.470 8.470 8.614 -0.144 RESID 69 (C): N 119.200 119.200 120.224 -1.024 RESID 69 (C): HA 4.160 4.160 4.758 -0.598 RESID 69 (C): C 172.600 172.600 174.700 -2.100 RESID 69 (C): CA 58.000 58.000 57.708 0.292 RESID 69 (C): CB 28.700 28.700 28.971 -0.271 RESID 69 (C): H 7.890 7.890 8.244 -0.354 RESID 70 (D): N 122.200 122.200 125.511 -3.311 RESID 70 (D): HA 4.830 4.830 5.033 -0.203 RESID 70 (D): C 176.400 176.400 174.970 1.430 RESID 70 (D): CA 54.700 54.700 54.080 0.620 RESID 70 (D): CB 42.700 42.700 42.928 -0.228 RESID 70 (D): H 8.360 8.360 8.572 -0.212 RESID 71 (F): N 127.600 127.600 121.230 6.370 RESID 71 (F): HA 4.600 4.600 5.149 -0.549 RESID 71 (F): C 173.600 173.600 174.773 -1.173 RESID 71 (F): CA 56.800 56.800 56.374 0.426 RESID 71 (F): CB 40.700 40.700 41.544 -0.844 RESID 71 (F): H 9.390 9.390 7.952 1.438 RESID 72 (E): N 123.900 123.900 120.292 3.608 RESID 72 (E): HA 3.540 3.540 4.044 -0.504 RESID 72 (E): C 175.500 175.500 176.884 -1.384 RESID 72 (E): CA 56.700 56.700 56.443 0.257 RESID 72 (E): CB 27.300 27.300 29.197 -1.897 RESID 72 (E): H 8.940 8.940 9.210 -0.270 RESID 73 (G): N 105.200 105.200 112.299 -7.099 RESID 73 (G): C 174.100 174.100 174.510 -0.410 RESID 73 (G): CA 45.600 45.600 45.303 0.296 RESID 73 (G): H 8.350 8.350 8.734 -0.384 RESID 74 (N): N 121.000 121.000 122.399 -1.399 RESID 74 (N): HA 4.760 4.760 4.686 0.074 RESID 74 (N): C 174.000 174.000 174.154 -0.154 RESID 74 (N): CA 50.900 50.900 53.323 -2.423 RESID 74 (N): CB 39.700 39.700 39.151 0.549 RESID 74 (N): H 7.740 7.740 8.008 -0.268 RESID 75 (K): N 121.400 121.400 120.569 0.831 RESID 75 (K): HA 4.470 4.470 4.684 -0.214 RESID 75 (K): C 176.900 176.900 175.155 1.745 RESID 75 (K): CA 55.300 55.300 56.301 -1.001 RESID 75 (K): CB 31.900 31.900 33.618 -1.718 RESID 75 (K): H 8.380 8.380 8.426 -0.046 RESID 76 (L): N 127.400 127.400 124.373 3.027 RESID 76 (L): HA 4.430 4.430 4.497 -0.067 RESID 76 (L): C 177.600 177.600 174.506 3.094 RESID 76 (L): CA 55.300 55.300 55.252 0.048 RESID 76 (L): CB 43.100 43.100 44.708 -1.608 RESID 76 (L): H 8.950 8.950 8.868 0.082 RESID 77 (R): N 121.800 121.800 125.593 -3.793 RESID 77 (R): HA 4.900 4.900 4.739 0.161 RESID 77 (R): C 174.700 174.700 173.935 0.765 RESID 77 (R): CA 54.000 54.000 55.949 -1.949 RESID 77 (R): CB 32.300 32.300 31.952 0.348 RESID 77 (R): H 7.530 7.530 8.665 -1.135 RESID 78 (V): N 127.000 127.000 120.745 6.255 RESID 78 (V): HA 5.280 5.280 4.534 0.746 RESID 78 (V): C 174.200 174.200 174.437 -0.237 RESID 78 (V): CA 61.200 61.200 60.586 0.614 RESID 78 (V): CB 33.400 33.400 34.132 -0.732 RESID 78 (V): H 9.660 9.660 8.494 1.166 RESID 79 (E): N 121.900 121.900 126.066 -4.166 RESID 79 (E): HA 4.710 4.710 4.591 0.119 RESID 79 (E): C 174.600 174.600 173.781 0.819 RESID 79 (E): CA 53.900 53.900 56.043 -2.143 RESID 79 (E): CB 34.400 34.400 34.172 0.228 RESID 79 (E): H 8.980 8.980 8.067 0.913 RESID 80 (V): N 121.300 121.300 118.736 2.564 RESID 80 (V): HA 4.370 4.370 4.571 -0.201 RESID 80 (V): CA 61.000 61.000 58.334 2.666 RESID 80 (V): CB 32.100 32.100 33.229 -1.129 RESID 80 (V): H 8.410 8.410 8.159 0.251 RESID 81 (P): HA 4.260 4.260 4.367 -0.107 RESID 81 (P): C 176.100 176.100 177.256 -1.156 RESID 81 (P): CA 63.100 63.100 64.993 -1.893 RESID 81 (P): CB 32.100 32.100 31.756 0.344 RESID 82 (F): N 122.200 122.200 115.281 6.919 RESID 82 (F): HA 4.290 4.290 4.656 -0.366 RESID 82 (F): C 175.300 175.300 175.711 -0.411 RESID 82 (F): CA 58.100 58.100 55.654 2.446 RESID 82 (F): CB 39.400 39.400 37.628 1.772 RESID 82 (F): H 8.150 8.150 7.718 0.432 RESID 83 (N): N 120.800 120.800 122.994 -2.194 RESID 83 (N): HA 4.440 4.440 4.638 -0.198 RESID 83 (N): C 174.100 174.100 174.679 -0.579 RESID 83 (N): CA 52.700 52.700 52.805 -0.105 RESID 83 (N): CB 38.700 38.700 36.747 1.953 RESID 83 (N): H 8.110 8.110 7.741 0.369 RESID 84 (A): N 123.700 123.700 121.165 2.535 RESID 84 (A): HA 4.080 4.080 4.562 -0.482 RESID 84 (A): C 177.100 177.100 176.944 0.156 RESID 84 (A): CA 52.400 52.400 53.066 -0.666 RESID 84 (A): CB 19.100 19.100 19.805 -0.705 RESID 84 (A): H 8.020 8.020 8.219 -0.199 RESID 85 (R): N 120.200 120.200 120.128 0.072 RESID 85 (R): HA 4.150 4.150 4.579 -0.429 RESID 85 (R): C 175.200 175.200 175.557 -0.357 RESID 85 (R): CA 56.000 56.000 55.715 0.285 RESID 85 (R): CB 30.800 30.800 30.384 0.416 RESID 85 (R): H 8.040 8.040 8.815 -0.775 N HA C CA CB H RESID 1 (M): 3.695 -0.165 1.092 0.881 -1.929 0.369 RESID 2 (V): 1.963 -0.310 -0.640 0.204 -1.025 -0.058 RESID 3 (I): 2.164 0.168 0.344 -1.359 1.295 -0.157 RESID 4 (R): 4.313 -0.244 0.825 1.001 -1.839 0.514 RESID 5 (E): -2.115 -0.239 -0.087 0.353 -0.290 -0.198 RESID 6 (S): -3.555 -0.064 0.135 -0.136 0.028 -0.210 RESID 7 (V): -5.217 0.087 0.111 -0.588 0.406 -0.605 RESID 8 (S): -5.153 -0.562 -0.407 0.260 0.230 -0.412 RESID 9 (R): -0.499 0.464 0.530 -0.364 0.950 -1.156 RESID 10 (I): -7.524 0.692 -1.514 -1.924 1.935 0.287 RESID 11 (Y): -3.079 -0.086 -0.459 0.548 -1.079 0.829 RESID 12 (V): 0.891 0.379 0.035 -0.380 -1.625 0.466 RESID 13 (G): 2.263 ----- -0.205 0.301 ----- 0.812 RESID 14 (N): -2.018 0.223 1.098 -0.314 0.728 0.523 RESID 15 (L): -5.584 0.687 ----- 1.780 -1.354 -0.587 RESID 16 (P): ----- -0.482 -6.594 -0.044 -0.533 ----- RESID 17 (S): 0.712 0.406 0.441 -1.082 0.908 -0.018 RESID 18 (H): 3.644 0.344 0.209 -0.675 1.542 0.636 RESID 19 (V): 0.577 0.369 -2.457 -1.269 0.431 -1.349 RESID 20 (S): -3.174 0.120 -0.313 -2.464 1.878 0.788 RESID 21 (S): -1.814 -0.258 -0.601 0.773 3.481 0.048 RESID 22 (R): 1.086 -0.155 -0.447 -0.822 -0.391 -0.549 RESID 23 (D): -1.592 -0.197 0.688 0.403 0.130 -0.224 RESID 24 (V): -1.444 -0.587 -0.035 1.767 -0.777 -0.990 RESID 25 (E): 0.431 -0.371 -0.299 0.009 0.075 0.402 RESID 26 (N): -1.815 -0.206 -0.173 0.432 -0.351 0.357 RESID 27 (E): -1.769 0.009 -2.693 -1.814 -0.447 -0.722 RESID 28 (F): -4.619 0.008 -1.467 -1.019 1.532 -0.594 RESID 29 (R): 2.652 0.088 -0.553 -0.838 -0.803 -0.169 RESID 30 (K): -0.560 -0.349 -1.557 -0.251 -0.779 -0.153 RESID 31 (Y): -2.538 -0.324 -2.149 -0.459 -1.840 -0.683 RESID 32 (G): 0.190 ----- 5.337 -0.213 ----- -0.757 RESID 33 (N): -3.294 -0.231 0.953 2.076 -0.621 0.059 RESID 34 (I): 1.888 -0.386 0.657 0.423 1.498 -0.095 RESID 35 (L): -1.604 -0.330 -0.054 0.363 0.615 0.006 RESID 36 (K): -1.250 -0.317 -0.358 0.265 1.395 -0.544 RESID 37 (C): 5.066 -1.029 -1.167 1.119 -4.234 -0.117 RESID 38 (D): 6.430 -0.003 0.358 -0.708 -1.129 -0.522 RESID 39 (V): 2.910 -0.644 -0.092 0.377 -0.981 -0.177 RESID 40 (K): 2.110 -0.589 -0.999 -0.611 0.161 -0.586 RESID 41 (K): -3.305 -0.259 2.152 0.143 0.032 -0.417 RESID 42 (T): -2.751 -0.012 0.350 -0.344 1.656 0.245 RESID 43 (V): -4.122 -0.094 0.459 0.227 0.085 0.190 RESID 44 (S): -2.074 -0.012 -0.655 -0.210 -0.006 -0.229 RESID 45 (G): 1.599 ----- -0.447 0.514 ----- 0.066 RESID 46 (A): 1.679 0.149 0.467 0.067 -0.100 -0.373 RESID 47 (A): 0.271 0.138 0.498 0.912 -0.141 0.449 RESID 48 (F): 0.955 -0.295 -2.609 -1.018 -1.899 -0.492 RESID 49 (A): -4.423 0.096 0.003 -1.012 2.350 0.320 RESID 50 (F): -5.039 0.047 1.722 0.078 -1.087 -1.036 RESID 51 (I): 0.970 -0.199 -0.772 -0.358 0.201 -0.347 RESID 52 (E): -0.844 -0.076 0.050 -1.637 -0.162 -0.513 RESID 53 (F): 0.587 -0.362 0.292 1.744 -2.656 -0.195 RESID 54 (E): -0.128 -0.364 -0.599 1.676 0.477 0.018 RESID 55 (D): -3.025 -0.005 0.848 -0.917 2.349 0.689 RESID 56 (A): 1.502 0.650 1.470 0.208 -0.288 0.303 RESID 57 (R): 2.747 -0.237 0.867 0.172 -0.158 0.540 RESID 58 (D): 0.852 -0.461 -0.928 -0.045 -0.676 -1.216 RESID 59 (A): -2.485 -1.533 -1.512 -0.502 -0.309 -1.205 RESID 60 (A): -3.573 -0.326 1.917 -0.794 -0.630 -1.254 RESID 61 (D): 2.433 -0.267 -0.776 0.487 -0.588 -0.685 RESID 62 (A): 0.519 -1.825 -0.008 0.466 0.073 -0.011 RESID 63 (I): -2.817 -0.940 -0.079 2.916 0.889 -0.998 RESID 64 (K): -2.813 -0.196 0.623 -0.312 1.079 -1.003 RESID 65 (E): -3.954 -0.119 0.845 0.176 2.137 -0.365 RESID 66 (K): -3.588 -0.052 0.945 -0.898 0.649 0.276 RESID 67 (D): -1.965 -0.264 0.136 3.976 0.229 0.086 RESID 68 (G): 7.591 ----- -0.922 1.215 ----- -0.144 RESID 69 (C): -1.024 -0.598 -2.100 0.292 -0.271 -0.354 RESID 70 (D): -3.311 -0.203 1.430 0.620 -0.228 -0.212 RESID 71 (F): 6.370 -0.549 -1.173 0.426 -0.844 1.438 RESID 72 (E): 3.608 -0.504 -1.384 0.257 -1.897 -0.270 RESID 73 (G): -7.099 ----- -0.410 0.296 ----- -0.384 RESID 74 (N): -1.399 0.074 -0.154 -2.423 0.549 -0.268 RESID 75 (K): 0.831 -0.214 1.745 -1.001 -1.718 -0.046 RESID 76 (L): 3.027 -0.067 3.094 0.048 -1.608 0.082 RESID 77 (R): -3.793 0.161 0.765 -1.949 0.348 -1.135 RESID 78 (V): 6.255 0.746 -0.237 0.614 -0.732 1.166 RESID 79 (E): -4.166 0.119 0.819 -2.143 0.228 0.913 RESID 80 (V): 2.564 -0.201 ----- 2.666 -1.129 0.251 RESID 81 (P): ----- -0.107 -1.156 -1.893 0.344 ----- RESID 82 (F): 6.919 -0.366 -0.411 2.446 1.772 0.432 RESID 83 (N): -2.194 -0.198 -0.579 -0.105 1.953 0.369 RESID 84 (A): 2.535 -0.482 0.156 -0.666 -0.705 -0.199 RESID 85 (R): 0.072 -0.429 -0.357 0.285 0.416 -0.775 DATA CS_STAT_INFO N RMS: 3.294 ppm Count: 83 Average Difference: 0.400 +/- 3.290 ppm DATA CS_STAT_INFO HA RMS: 0.457 ppm Count: 91 Average Difference: 0.138 +/- 0.438 ppm DATA CS_STAT_INFO C RMS: 1.396 ppm Count: 84 Average Difference: 0.090 +/- 1.402 ppm DATA CS_STAT_INFO CA RMS: 1.151 ppm Count: 86 Average Difference: 0.004 +/- 1.158 ppm DATA CS_STAT_INFO CB RMS: 1.258 ppm Count: 81 Average Difference: 0.029 +/- 1.265 ppm DATA CS_STAT_INFO HN RMS: 0.598 ppm Count: 83 Average Difference: 0.143 +/- 0.584 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 0 (H): HA 4.590 4.590 4.738 -0.148 RESID 0 (H): C 174.000 174.000 174.214 -0.214 RESID 0 (H): CA 55.300 55.300 55.323 -0.023 RESID 0 (H): CB 29.300 29.300 30.054 -0.754 RESID 1 (M): N 122.400 122.400 118.920 3.480 RESID 1 (M): HA 4.340 4.340 4.529 -0.189 RESID 1 (M): C 175.600 175.600 176.210 -0.610 RESID 1 (M): CA 55.600 55.600 55.599 0.001 RESID 1 (M): CB 32.800 32.800 33.296 -0.496 RESID 1 (M): H 8.310 8.310 8.686 -0.376 RESID 2 (V): N 123.200 123.200 117.928 5.272 RESID 2 (V): HA 3.960 3.960 3.802 0.158 RESID 2 (V): C 175.600 175.600 175.826 -0.226 RESID 2 (V): CA 62.300 62.300 62.772 -0.472 RESID 2 (V): CB 32.300 32.300 29.939 2.361 RESID 2 (V): H 8.180 8.180 8.027 0.153 RESID 3 (I): N 126.200 126.200 113.823 12.377 RESID 3 (I): HA 4.050 4.050 4.063 -0.013 RESID 3 (I): C 175.800 175.800 176.746 -0.946 RESID 3 (I): CA 60.700 60.700 62.464 -1.764 RESID 3 (I): CB 38.300 38.300 37.623 0.677 RESID 3 (I): H 8.230 8.230 7.909 0.321 RESID 4 (R): N 126.100 126.100 121.760 4.340 RESID 4 (R): HA 4.180 4.180 4.398 -0.218 RESID 4 (R): C 175.900 175.900 177.239 -1.339 RESID 4 (R): CA 56.000 56.000 55.834 0.166 RESID 4 (R): CB 30.700 30.700 31.130 -0.430 RESID 4 (R): H 8.360 8.360 7.663 0.697 RESID 5 (E): N 122.200 122.200 118.300 3.900 RESID 5 (E): HA 4.140 4.140 4.104 0.036 RESID 5 (E): C 176.100 176.100 174.927 1.173 RESID 5 (E): CA 56.600 56.600 57.709 -1.109 RESID 5 (E): CB 30.300 30.300 28.844 1.456 RESID 5 (E): H 8.400 8.400 8.790 -0.390 RESID 6 (S): N 116.200 116.200 109.865 6.335 RESID 6 (S): HA 4.350 4.350 4.632 -0.282 RESID 6 (S): C 174.300 174.300 172.835 1.465 RESID 6 (S): CA 58.200 58.200 57.249 0.951 RESID 6 (S): CB 63.800 63.800 66.162 -2.362 RESID 6 (S): H 8.270 8.270 7.476 0.794 RESID 7 (V): N 119.800 119.800 120.271 -0.471 RESID 7 (V): HA 4.300 4.300 4.309 -0.009 RESID 7 (V): C 175.500 175.500 174.896 0.604 RESID 7 (V): CA 61.700 61.700 61.903 -0.203 RESID 7 (V): CB 32.800 32.800 34.180 -1.380 RESID 7 (V): H 7.840 7.840 8.392 -0.552 RESID 8 (S): N 117.800 117.800 117.896 -0.096 RESID 8 (S): HA 4.240 4.240 4.715 -0.475 RESID 8 (S): C 172.500 172.500 172.660 -0.160 RESID 8 (S): CA 58.500 58.500 57.600 0.900 RESID 8 (S): CB 63.600 63.600 63.906 -0.306 RESID 8 (S): H 8.530 8.530 8.254 0.276 RESID 9 (R): N 123.000 123.000 124.468 -1.468 RESID 9 (R): HA 5.500 5.500 5.135 0.365 RESID 9 (R): C 175.000 175.000 174.898 0.102 RESID 9 (R): CA 54.300 54.300 54.271 0.029 RESID 9 (R): CB 33.400 33.400 33.608 -0.207 RESID 9 (R): H 7.350 7.350 7.920 -0.570 RESID 10 (I): N 114.000 114.000 121.219 -7.219 RESID 10 (I): HA 4.820 4.820 4.447 0.373 RESID 10 (I): C 173.000 173.000 175.014 -2.014 RESID 10 (I): CA 59.400 59.400 61.362 -1.962 RESID 10 (I): CB 40.900 40.900 39.548 1.352 RESID 10 (I): H 8.830 8.830 8.726 0.104 RESID 11 (Y): N 123.400 123.400 126.082 -2.682 RESID 11 (Y): HA 4.930 4.930 4.861 0.069 RESID 11 (Y): C 173.000 173.000 173.258 -0.258 RESID 11 (Y): CA 56.000 56.000 55.796 0.204 RESID 11 (Y): CB 40.900 40.900 42.325 -1.425 RESID 11 (Y): H 8.690 8.690 8.005 0.685 RESID 12 (V): N 126.300 126.300 124.221 2.079 RESID 12 (V): HA 4.560 4.560 3.853 0.708 RESID 12 (V): C 174.100 174.100 173.910 0.190 RESID 12 (V): CA 60.200 60.200 60.700 -0.500 RESID 12 (V): CB 33.400 33.400 34.724 -1.324 RESID 12 (V): H 8.370 8.370 7.646 0.724 RESID 13 (G): N 113.000 113.000 111.398 1.602 RESID 13 (G): C 173.100 173.100 173.436 -0.336 RESID 13 (G): CA 43.300 43.300 43.545 -0.245 RESID 13 (G): H 9.350 9.350 8.366 0.984 RESID 14 (N): N 113.900 113.900 117.494 -3.594 RESID 14 (N): HA 4.280 4.280 4.041 0.239 RESID 14 (N): C 175.800 175.800 175.039 0.761 RESID 14 (N): CA 53.600 53.600 53.678 -0.078 RESID 14 (N): CB 37.700 37.700 36.582 1.118 RESID 14 (N): H 8.800 8.800 8.567 0.233 RESID 15 (L): N 115.800 115.800 121.031 -5.231 RESID 15 (L): HA 4.990 4.990 4.192 0.798 RESID 15 (L): CA 55.600 55.600 53.945 1.655 RESID 15 (L): CB 41.600 41.600 42.937 -1.337 RESID 15 (L): H 7.150 7.150 7.681 -0.531 RESID 16 (P): HA 4.070 4.070 4.474 -0.404 RESID 16 (P): C 171.500 171.500 176.789 -5.289 RESID 16 (P): CA 62.500 62.500 62.910 -0.410 RESID 16 (P): CB 32.000 32.000 31.455 0.545 RESID 17 (S): N 115.200 115.200 117.395 -2.195 RESID 17 (S): HA 4.300 4.300 4.125 0.175 RESID 17 (S): C 174.200 174.200 173.308 0.892 RESID 17 (S): CA 58.200 58.200 58.433 -0.233 RESID 17 (S): CB 63.900 63.900 63.606 0.294 RESID 17 (S): H 8.470 8.470 8.349 0.121 RESID 18 (H): N 120.800 120.800 118.686 2.114 RESID 18 (H): HA 4.550 4.550 4.703 -0.153 RESID 18 (H): C 175.100 175.100 174.989 0.111 RESID 18 (H): CA 55.500 55.500 55.084 0.416 RESID 18 (H): CB 29.300 29.300 29.357 -0.057 RESID 18 (H): H 8.540 8.540 8.268 0.273 RESID 19 (V): N 115.700 115.700 121.828 -6.128 RESID 19 (V): HA 4.260 4.260 4.219 0.041 RESID 19 (V): C 174.000 174.000 175.843 -1.843 RESID 19 (V): CA 61.900 61.900 61.949 -0.049 RESID 19 (V): CB 32.600 32.600 32.732 -0.132 RESID 19 (V): H 6.650 6.650 7.913 -1.263 RESID 20 (S): N 118.800 118.800 120.731 -1.931 RESID 20 (S): HA 4.710 4.710 4.669 0.041 RESID 20 (S): C 175.900 175.900 175.959 -0.059 RESID 20 (S): CA 55.800 55.800 57.619 -1.819 RESID 20 (S): CB 66.600 66.600 64.499 2.101 RESID 20 (S): H 8.930 8.930 8.454 0.476 RESID 21 (S): N 117.100 117.100 122.731 -5.631 RESID 21 (S): HA 3.880 3.880 3.980 -0.100 RESID 21 (S): C 176.200 176.200 176.408 -0.208 RESID 21 (S): CA 62.300 62.300 61.473 0.827 RESID 21 (S): CB 66.800 66.800 62.678 4.122 RESID 21 (S): H 9.080 9.080 9.022 0.058 RESID 22 (R): N 121.200 121.200 119.391 1.809 RESID 22 (R): HA 3.990 3.990 4.240 -0.250 RESID 22 (R): C 177.900 177.900 178.095 -0.195 RESID 22 (R): CA 58.700 58.700 58.501 0.199 RESID 22 (R): CB 29.600 29.600 29.034 0.566 RESID 22 (R): H 7.940 7.940 8.681 -0.741 RESID 23 (D): N 118.800 118.800 121.204 -2.404 RESID 23 (D): HA 4.390 4.390 4.588 -0.198 RESID 23 (D): C 179.200 179.200 178.571 0.629 RESID 23 (D): CA 57.300 57.300 57.057 0.242 RESID 23 (D): CB 41.000 41.000 40.223 0.777 RESID 23 (D): H 7.480 7.480 7.476 0.004 RESID 24 (V): N 119.500 119.500 120.573 -1.073 RESID 24 (V): HA 3.370 3.370 3.754 -0.384 RESID 24 (V): C 177.500 177.500 177.516 -0.016 RESID 24 (V): CA 66.900 66.900 66.871 0.029 RESID 24 (V): CB 31.400 31.400 31.593 -0.193 RESID 24 (V): H 7.450 7.450 7.977 -0.527 RESID 25 (E): N 121.400 121.400 120.016 1.384 RESID 25 (E): HA 3.570 3.570 3.840 -0.270 RESID 25 (E): C 178.400 178.400 178.613 -0.213 RESID 25 (E): CA 60.600 60.600 60.029 0.571 RESID 25 (E): CB 29.600 29.600 29.425 0.175 RESID 25 (E): H 8.580 8.580 8.522 0.058 RESID 26 (N): N 114.800 114.800 117.254 -2.454 RESID 26 (N): HA 4.320 4.320 4.477 -0.157 RESID 26 (N): C 177.400 177.400 177.445 -0.045 RESID 26 (N): CA 55.900 55.900 56.000 -0.100 RESID 26 (N): CB 37.900 37.900 38.638 -0.738 RESID 26 (N): H 8.180 8.180 8.052 0.128 RESID 27 (E): N 118.900 118.900 119.677 -0.777 RESID 27 (E): HA 4.140 4.140 4.166 -0.026 RESID 27 (E): C 176.400 176.400 179.326 -2.926 RESID 27 (E): CA 57.400 57.400 59.166 -1.766 RESID 27 (E): CB 29.400 29.400 30.147 -0.747 RESID 27 (E): H 7.340 7.340 7.845 -0.505 RESID 28 (F): N 114.100 114.100 119.017 -4.917 RESID 28 (F): HA 4.550 4.550 4.891 -0.341 RESID 28 (F): C 176.300 176.300 178.001 -1.701 RESID 28 (F): CA 60.000 60.000 60.111 -0.111 RESID 28 (F): CB 40.800 40.800 39.005 1.796 RESID 28 (F): H 7.660 7.660 8.680 -1.020 RESID 29 (R): N 121.700 121.700 120.793 0.907 RESID 29 (R): HA 4.410 4.410 4.466 -0.056 RESID 29 (R): C 177.100 177.100 178.617 -1.517 RESID 29 (R): CA 58.200 58.200 58.428 -0.228 RESID 29 (R): CB 29.300 29.300 29.449 -0.149 RESID 29 (R): H 8.120 8.120 8.319 -0.199 RESID 30 (K): N 117.200 117.200 119.204 -2.004 RESID 30 (K): HA 3.830 3.830 4.102 -0.272 RESID 30 (K): C 177.100 177.100 177.457 -0.357 RESID 30 (K): CA 57.800 57.800 58.343 -0.543 RESID 30 (K): CB 31.100 31.100 31.344 -0.244 RESID 30 (K): H 7.630 7.630 7.702 -0.072 RESID 31 (Y): N 117.100 117.100 117.854 -0.754 RESID 31 (Y): HA 4.150 4.150 4.798 -0.648 RESID 31 (Y): C 174.400 174.400 175.305 -0.905 RESID 31 (Y): CA 59.900 59.900 57.319 2.581 RESID 31 (Y): CB 37.900 37.900 38.574 -0.674 RESID 31 (Y): H 7.410 7.410 7.876 -0.466 RESID 32 (G): N 104.100 104.100 106.230 -2.130 RESID 32 (G): C 177.000 177.000 172.805 4.195 RESID 32 (G): CA 44.500 44.500 44.423 0.077 RESID 32 (G): H 7.240 7.240 7.634 -0.394 RESID 33 (N): N 115.300 115.300 120.611 -5.311 RESID 33 (N): HA 4.440 4.440 5.140 -0.700 RESID 33 (N): C 175.500 175.500 175.487 0.013 RESID 33 (N): CA 54.300 54.300 52.373 1.927 RESID 33 (N): CB 38.400 38.400 38.529 -0.129 RESID 33 (N): H 8.460 8.460 8.468 -0.008 RESID 34 (I): N 126.700 126.700 123.947 2.753 RESID 34 (I): HA 3.790 3.790 4.165 -0.375 RESID 34 (I): C 175.600 175.600 175.057 0.543 RESID 34 (I): CA 61.300 61.300 62.198 -0.898 RESID 34 (I): CB 40.000 40.000 38.684 1.316 RESID 34 (I): H 8.050 8.050 8.488 -0.438 RESID 35 (L): N 127.400 127.400 127.172 0.228 RESID 35 (L): HA 4.160 4.160 4.394 -0.234 RESID 35 (L): C 177.200 177.200 177.243 -0.043 RESID 35 (L): CA 55.500 55.500 55.907 -0.407 RESID 35 (L): CB 42.700 42.700 41.991 0.709 RESID 35 (L): H 8.780 8.780 9.034 -0.254 RESID 36 (K): N 117.000 117.000 115.926 1.074 RESID 36 (K): HA 4.240 4.240 4.507 -0.267 RESID 36 (K): C 173.600 173.600 173.734 -0.134 RESID 36 (K): CA 55.900 55.900 55.161 0.739 RESID 36 (K): CB 36.600 36.600 34.849 1.751 RESID 36 (K): H 7.110 7.110 7.537 -0.427 RESID 37 (C): N 125.400 125.400 118.965 6.435 RESID 37 (C): HA 4.700 4.700 5.594 -0.894 RESID 37 (C): C 171.600 171.600 173.103 -1.503 RESID 37 (C): CA 57.900 57.900 56.826 1.074 RESID 37 (C): CB 27.100 27.100 31.427 -4.327 RESID 37 (C): H 8.610 8.610 8.448 0.162 RESID 38 (D): N 128.200 128.200 120.988 7.212 RESID 38 (D): HA 4.950 4.950 5.016 -0.066 RESID 38 (D): C 174.300 174.300 173.811 0.489 RESID 38 (D): CA 53.200 53.200 53.521 -0.321 RESID 38 (D): CB 44.300 44.300 45.159 -0.859 RESID 38 (D): H 8.290 8.290 8.973 -0.683 RESID 39 (V): N 123.500 123.500 120.331 3.169 RESID 39 (V): HA 4.300 4.300 4.971 -0.671 RESID 39 (V): C 175.000 175.000 175.022 -0.022 RESID 39 (V): CA 61.700 61.700 61.333 0.367 RESID 39 (V): CB 33.100 33.100 34.335 -1.235 RESID 39 (V): H 8.380 8.380 8.507 -0.127 RESID 40 (K): N 129.100 129.100 126.938 2.162 RESID 40 (K): HA 4.320 4.320 4.957 -0.637 RESID 40 (K): C 173.700 173.700 174.662 -0.962 RESID 40 (K): CA 53.900 53.900 54.459 -0.558 RESID 40 (K): CB 35.500 35.500 35.487 0.013 RESID 40 (K): H 8.680 8.680 9.270 -0.590 RESID 41 (K): N 117.300 117.300 120.437 -3.137 RESID 41 (K): HA 4.980 4.980 5.226 -0.246 RESID 41 (K): C 177.800 177.800 175.534 2.266 RESID 41 (K): CA 54.600 54.600 54.599 0.001 RESID 41 (K): CB 35.000 35.000 35.076 -0.076 RESID 41 (K): H 7.900 7.900 8.338 -0.438 RESID 42 (T): N 113.200 113.200 115.860 -2.660 RESID 42 (T): HA 4.680 4.680 4.636 0.044 RESID 42 (T): C 176.900 176.900 176.123 0.777 RESID 42 (T): CA 60.200 60.200 60.657 -0.457 RESID 42 (T): CB 71.600 71.600 69.868 1.732 RESID 42 (T): H 8.730 8.730 8.570 0.160 RESID 43 (V): N 120.000 120.000 127.609 -7.609 RESID 43 (V): HA 3.920 3.920 3.941 -0.021 RESID 43 (V): C 177.000 177.000 176.318 0.682 RESID 43 (V): CA 64.700 64.700 64.236 0.464 RESID 43 (V): CB 31.800 31.800 32.014 -0.214 RESID 43 (V): H 8.730 8.730 8.596 0.134 RESID 44 (S): N 113.400 113.400 113.997 -0.597 RESID 44 (S): HA 4.360 4.360 4.342 0.018 RESID 44 (S): C 174.800 174.800 175.203 -0.403 RESID 44 (S): CA 58.400 58.400 58.673 -0.273 RESID 44 (S): CB 63.500 63.500 63.497 0.003 RESID 44 (S): H 7.760 7.760 7.884 -0.124 RESID 45 (G): N 110.200 110.200 108.483 1.717 RESID 45 (G): C 173.500 173.500 173.847 -0.347 RESID 45 (G): CA 45.300 45.300 44.738 0.562 RESID 45 (G): H 7.820 7.820 7.721 0.099 RESID 46 (A): N 123.900 123.900 122.716 1.184 RESID 46 (A): HA 4.390 4.390 4.214 0.176 RESID 46 (A): C 176.100 176.100 175.782 0.318 RESID 46 (A): CA 51.900 51.900 51.766 0.134 RESID 46 (A): CB 19.800 19.800 19.783 0.017 RESID 46 (A): H 7.440 7.440 7.814 -0.374 RESID 47 (A): N 123.100 123.100 123.980 -0.880 RESID 47 (A): HA 5.200 5.200 5.066 0.134 RESID 47 (A): C 176.100 176.100 175.703 0.397 RESID 47 (A): CA 50.900 50.900 50.092 0.808 RESID 47 (A): CB 21.900 21.900 21.778 0.122 RESID 47 (A): H 8.350 8.350 8.016 0.334 RESID 48 (F): N 118.700 118.700 117.082 1.618 RESID 48 (F): HA 5.030 5.030 5.290 -0.260 RESID 48 (F): C 171.600 171.600 174.418 -2.818 RESID 48 (F): CA 55.700 55.700 56.797 -1.097 RESID 48 (F): CB 41.200 41.200 43.038 -1.838 RESID 48 (F): H 8.550 8.550 8.928 -0.378 RESID 49 (A): N 120.400 120.400 125.443 -5.043 RESID 49 (A): HA 5.330 5.330 5.088 0.241 RESID 49 (A): C 175.500 175.500 175.496 0.004 RESID 49 (A): CA 49.300 49.300 50.700 -1.400 RESID 49 (A): CB 23.700 23.700 21.080 2.620 RESID 49 (A): H 9.240 9.240 8.339 0.901 RESID 50 (F): N 115.000 115.000 119.924 -4.924 RESID 50 (F): HA 5.600 5.600 5.281 0.319 RESID 50 (F): C 176.000 176.000 174.096 1.904 RESID 50 (F): CA 56.500 56.500 56.749 -0.249 RESID 50 (F): CB 42.200 42.200 43.647 -1.447 RESID 50 (F): H 7.920 7.920 8.914 -0.994 RESID 51 (I): N 123.000 123.000 121.225 1.775 RESID 51 (I): HA 4.450 4.450 4.673 -0.223 RESID 51 (I): C 173.700 173.700 174.242 -0.542 RESID 51 (I): CA 60.200 60.200 60.546 -0.346 RESID 51 (I): CB 40.700 40.700 41.987 -1.287 RESID 51 (I): H 8.490 8.490 8.457 0.033 RESID 52 (E): N 126.600 126.600 127.122 -0.522 RESID 52 (E): HA 4.770 4.770 4.992 -0.222 RESID 52 (E): C 175.300 175.300 174.928 0.372 RESID 52 (E): CA 54.700 54.700 55.760 -1.060 RESID 52 (E): CB 31.500 31.500 32.032 -0.532 RESID 52 (E): H 8.610 8.610 9.032 -0.422 RESID 53 (F): N 126.100 126.100 126.076 0.024 RESID 53 (F): HA 4.800 4.800 4.981 -0.181 RESID 53 (F): C 175.400 175.400 175.035 0.365 RESID 53 (F): CA 58.200 58.200 55.319 2.881 RESID 53 (F): CB 40.900 40.900 43.395 -2.494 RESID 53 (F): H 8.800 8.800 8.871 -0.071 RESID 54 (E): N 120.700 120.700 121.640 -0.940 RESID 54 (E): HA 3.930 3.930 4.399 -0.469 RESID 54 (E): C 175.300 175.300 176.108 -0.808 RESID 54 (E): CA 59.100 59.100 57.055 2.045 RESID 54 (E): CB 30.800 30.800 30.544 0.256 RESID 54 (E): H 8.160 8.160 8.733 -0.573 RESID 55 (D): N 117.900 117.900 118.707 -0.807 RESID 55 (D): HA 4.920 4.920 4.753 0.167 RESID 55 (D): C 176.400 176.400 175.594 0.806 RESID 55 (D): CA 52.400 52.400 53.167 -0.767 RESID 55 (D): CB 44.400 44.400 42.352 2.048 RESID 55 (D): H 8.740 8.740 7.683 1.057 RESID 56 (A): N 128.900 128.900 128.628 0.272 RESID 56 (A): HA 3.830 3.830 3.043 0.787 RESID 56 (A): C 179.800 179.800 178.981 0.819 RESID 56 (A): CA 55.200 55.200 54.617 0.583 RESID 56 (A): CB 18.900 18.900 19.032 -0.132 RESID 56 (A): H 8.800 8.800 8.821 -0.021 RESID 57 (R): N 119.200 119.200 115.718 3.482 RESID 57 (R): HA 3.890 3.890 4.027 -0.137 RESID 57 (R): C 178.000 178.000 177.531 0.469 RESID 57 (R): CA 58.900 58.900 58.670 0.230 RESID 57 (R): CB 29.300 29.300 30.002 -0.702 RESID 57 (R): H 8.950 8.950 8.262 0.688 RESID 58 (D): N 120.900 120.900 118.606 2.294 RESID 58 (D): HA 4.090 4.090 4.464 -0.374 RESID 58 (D): C 176.700 176.700 177.718 -1.018 RESID 58 (D): CA 56.500 56.500 56.407 0.093 RESID 58 (D): CB 39.900 39.900 40.695 -0.795 RESID 58 (D): H 7.020 7.020 7.729 -0.709 RESID 59 (A): N 119.700 119.700 121.894 -2.194 RESID 59 (A): HA 3.080 3.080 3.881 -0.801 RESID 59 (A): C 178.100 178.100 179.101 -1.001 RESID 59 (A): CA 54.300 54.300 54.490 -0.190 RESID 59 (A): CB 18.400 18.400 18.158 0.242 RESID 59 (A): H 6.440 6.440 7.698 -1.258 RESID 60 (A): N 117.600 117.600 121.143 -3.543 RESID 60 (A): HA 3.830 3.830 3.908 -0.078 RESID 60 (A): C 180.900 180.900 178.754 2.146 RESID 60 (A): CA 54.900 54.900 54.830 0.070 RESID 60 (A): CB 17.700 17.700 18.188 -0.488 RESID 60 (A): H 7.330 7.330 7.752 -0.422 RESID 61 (D): N 120.100 120.100 117.939 2.161 RESID 61 (D): HA 4.210 4.210 4.438 -0.228 RESID 61 (D): C 176.700 176.700 177.246 -0.546 RESID 61 (D): CA 57.100 57.100 56.441 0.659 RESID 61 (D): CB 40.100 40.100 40.442 -0.342 RESID 61 (D): H 7.590 7.590 7.728 -0.138 RESID 62 (A): N 122.200 122.200 121.748 0.452 RESID 62 (A): HA 2.420 2.420 3.804 -1.384 RESID 62 (A): C 179.300 179.300 178.884 0.416 RESID 62 (A): CA 54.600 54.600 53.909 0.691 RESID 62 (A): CB 19.100 19.100 18.689 0.412 RESID 62 (A): H 7.440 7.440 7.227 0.213 RESID 63 (I): N 116.700 116.700 119.292 -2.592 RESID 63 (I): HA 3.240 3.240 3.739 -0.499 RESID 63 (I): C 177.800 177.800 177.028 0.772 RESID 63 (I): CA 65.600 65.600 63.549 2.051 RESID 63 (I): CB 38.900 38.900 37.903 0.997 RESID 63 (I): H 7.540 7.540 7.483 0.057 RESID 64 (K): N 117.400 117.400 117.893 -0.493 RESID 64 (K): HA 3.900 3.900 4.142 -0.242 RESID 64 (K): C 178.900 178.900 177.876 1.024 RESID 64 (K): CA 58.800 58.800 58.246 0.554 RESID 64 (K): CB 32.600 32.600 31.889 0.711 RESID 64 (K): H 7.490 7.490 7.692 -0.202 RESID 65 (E): N 113.800 113.800 117.699 -3.899 RESID 65 (E): HA 4.160 4.160 4.367 -0.207 RESID 65 (E): C 178.300 178.300 178.032 0.268 RESID 65 (E): CA 58.300 58.300 57.177 1.123 RESID 65 (E): CB 30.700 30.700 30.381 0.319 RESID 65 (E): H 7.960 7.960 7.833 0.127 RESID 66 (K): N 114.700 114.700 119.146 -4.446 RESID 66 (K): HA 4.470 4.470 4.365 0.105 RESID 66 (K): C 177.500 177.500 176.984 0.516 RESID 66 (K): CA 54.400 54.400 55.771 -1.371 RESID 66 (K): CB 33.000 33.000 32.134 0.866 RESID 66 (K): H 8.050 8.050 7.833 0.217 RESID 67 (D): N 118.800 118.800 120.372 -1.572 RESID 67 (D): HA 4.220 4.220 4.521 -0.301 RESID 67 (D): C 177.700 177.700 176.983 0.717 RESID 67 (D): CA 58.400 58.400 54.401 3.999 RESID 67 (D): CB 41.400 41.400 41.331 0.069 RESID 67 (D): H 7.620 7.620 7.603 0.017 RESID 68 (G): N 115.600 115.600 106.767 8.833 RESID 68 (G): C 173.800 173.800 174.595 -0.795 RESID 68 (G): CA 45.900 45.900 44.644 1.256 RESID 68 (G): H 8.470 8.470 8.543 -0.073 RESID 69 (C): N 119.200 119.200 119.879 -0.679 RESID 69 (C): HA 4.160 4.160 4.730 -0.570 RESID 69 (C): C 172.600 172.600 174.794 -2.194 RESID 69 (C): CA 58.000 58.000 57.709 0.291 RESID 69 (C): CB 28.700 28.700 28.237 0.463 RESID 69 (C): H 7.890 7.890 8.088 -0.198 RESID 70 (D): N 122.200 122.200 127.003 -4.803 RESID 70 (D): HA 4.830 4.830 4.892 -0.062 RESID 70 (D): C 176.400 176.400 175.223 1.177 RESID 70 (D): CA 54.700 54.700 54.474 0.226 RESID 70 (D): CB 42.700 42.700 42.072 0.628 RESID 70 (D): H 8.360 8.360 8.450 -0.090 RESID 71 (F): N 127.600 127.600 119.554 8.046 RESID 71 (F): HA 4.600 4.600 5.100 -0.500 RESID 71 (F): C 173.600 173.600 174.633 -1.033 RESID 71 (F): CA 56.800 56.800 56.479 0.321 RESID 71 (F): CB 40.700 40.700 41.733 -1.034 RESID 71 (F): H 9.390 9.390 7.847 1.543 RESID 72 (E): N 123.900 123.900 120.221 3.679 RESID 72 (E): HA 3.540 3.540 4.164 -0.624 RESID 72 (E): C 175.500 175.500 176.477 -0.977 RESID 72 (E): CA 56.700 56.700 58.195 -1.495 RESID 72 (E): CB 27.300 27.300 28.328 -1.028 RESID 72 (E): H 8.940 8.940 9.662 -0.722 RESID 73 (G): N 105.200 105.200 109.899 -4.699 RESID 73 (G): C 174.100 174.100 173.713 0.387 RESID 73 (G): CA 45.600 45.600 45.740 -0.140 RESID 73 (G): H 8.350 8.350 8.637 -0.287 RESID 74 (N): N 121.000 121.000 118.416 2.584 RESID 74 (N): HA 4.760 4.760 4.896 -0.136 RESID 74 (N): C 174.000 174.000 173.378 0.622 RESID 74 (N): CA 50.900 50.900 52.539 -1.639 RESID 74 (N): CB 39.700 39.700 40.798 -1.098 RESID 74 (N): H 7.740 7.740 7.974 -0.234 RESID 75 (K): N 121.400 121.400 121.238 0.162 RESID 75 (K): HA 4.470 4.470 4.580 -0.110 RESID 75 (K): C 176.900 176.900 175.085 1.815 RESID 75 (K): CA 55.300 55.300 56.151 -0.851 RESID 75 (K): CB 31.900 31.900 32.867 -0.967 RESID 75 (K): H 8.380 8.380 8.483 -0.103 RESID 76 (L): N 127.400 127.400 124.789 2.611 RESID 76 (L): HA 4.430 4.430 4.668 -0.238 RESID 76 (L): C 177.600 177.600 174.981 2.619 RESID 76 (L): CA 55.300 55.300 55.120 0.180 RESID 76 (L): CB 43.100 43.100 43.920 -0.820 RESID 76 (L): H 8.950 8.950 8.394 0.556 RESID 77 (R): N 121.800 121.800 124.476 -2.676 RESID 77 (R): HA 4.900 4.900 4.488 0.412 RESID 77 (R): C 174.700 174.700 173.840 0.860 RESID 77 (R): CA 54.000 54.000 56.842 -2.842 RESID 77 (R): CB 32.300 32.300 31.898 0.402 RESID 77 (R): H 7.530 7.530 7.899 -0.369 RESID 78 (V): N 127.000 127.000 118.757 8.243 RESID 78 (V): HA 5.280 5.280 4.365 0.915 RESID 78 (V): C 174.200 174.200 174.155 0.045 RESID 78 (V): CA 61.200 61.200 60.755 0.445 RESID 78 (V): CB 33.400 33.400 33.798 -0.398 RESID 78 (V): H 9.660 9.660 8.274 1.386 RESID 79 (E): N 121.900 121.900 125.949 -4.049 RESID 79 (E): HA 4.710 4.710 4.649 0.061 RESID 79 (E): C 174.600 174.600 174.062 0.538 RESID 79 (E): CA 53.900 53.900 56.105 -2.205 RESID 79 (E): CB 34.400 34.400 34.290 0.110 RESID 79 (E): H 8.980 8.980 8.188 0.792 RESID 80 (V): N 121.300 121.300 118.910 2.390 RESID 80 (V): HA 4.370 4.370 4.778 -0.408 RESID 80 (V): CA 61.000 61.000 58.673 2.327 RESID 80 (V): CB 32.100 32.100 33.778 -1.678 RESID 80 (V): H 8.410 8.410 8.432 -0.022 RESID 81 (P): HA 4.260 4.260 4.827 -0.567 RESID 81 (P): C 176.100 176.100 175.546 0.554 RESID 81 (P): CA 63.100 63.100 62.852 0.248 RESID 81 (P): CB 32.100 32.100 30.658 1.442 RESID 82 (F): N 122.200 122.200 122.605 -0.405 RESID 82 (F): HA 4.290 4.290 4.809 -0.519 RESID 82 (F): C 175.300 175.300 175.641 -0.341 RESID 82 (F): CA 58.100 58.100 57.095 1.005 RESID 82 (F): CB 39.400 39.400 39.262 0.138 RESID 82 (F): H 8.150 8.150 8.197 -0.047 RESID 83 (N): N 120.800 120.800 121.824 -1.024 RESID 83 (N): HA 4.440 4.440 4.725 -0.285 RESID 83 (N): C 174.100 174.100 174.942 -0.842 RESID 83 (N): CA 52.700 52.700 54.099 -1.399 RESID 83 (N): CB 38.700 38.700 36.686 2.014 RESID 83 (N): H 8.110 8.110 8.788 -0.678 RESID 84 (A): N 123.700 123.700 120.067 3.633 RESID 84 (A): HA 4.080 4.080 4.556 -0.476 RESID 84 (A): C 177.100 177.100 177.020 0.080 RESID 84 (A): CA 52.400 52.400 52.221 0.179 RESID 84 (A): CB 19.100 19.100 20.220 -1.120 RESID 84 (A): H 8.020 8.020 7.893 0.127 RESID 85 (R): N 120.200 120.200 119.748 0.452 RESID 85 (R): HA 4.150 4.150 4.564 -0.414 RESID 85 (R): C 175.200 175.200 174.650 0.550 RESID 85 (R): CA 56.000 56.000 56.258 -0.258 RESID 85 (R): CB 30.800 30.800 30.830 -0.030 RESID 85 (R): H 8.040 8.040 8.252 -0.212 N HA C CA CB H RESID 1 (M): 3.480 -0.189 -0.610 0.001 -0.496 -0.376 RESID 2 (V): 5.272 0.158 -0.226 -0.472 2.361 0.153 RESID 3 (I): 12.377 -0.013 -0.946 -1.764 0.677 0.321 RESID 4 (R): 4.340 -0.218 -1.339 0.166 -0.430 0.697 RESID 5 (E): 3.900 0.036 1.173 -1.109 1.456 -0.390 RESID 6 (S): 6.335 -0.282 1.465 0.951 -2.362 0.794 RESID 7 (V): -0.471 -0.009 0.604 -0.203 -1.380 -0.552 RESID 8 (S): -0.096 -0.475 -0.160 0.900 -0.306 0.276 RESID 9 (R): -1.468 0.365 0.102 0.029 -0.207 -0.570 RESID 10 (I): -7.219 0.373 -2.014 -1.962 1.352 0.104 RESID 11 (Y): -2.682 0.069 -0.258 0.204 -1.425 0.685 RESID 12 (V): 2.079 0.708 0.190 -0.500 -1.324 0.724 RESID 13 (G): 1.602 ----- -0.336 -0.245 ----- 0.984 RESID 14 (N): -3.594 0.239 0.761 -0.078 1.118 0.233 RESID 15 (L): -5.231 0.798 ----- 1.655 -1.337 -0.531 RESID 16 (P): ----- -0.404 -5.289 -0.410 0.545 ----- RESID 17 (S): -2.195 0.175 0.892 -0.233 0.294 0.121 RESID 18 (H): 2.114 -0.153 0.111 0.416 -0.057 0.273 RESID 19 (V): -6.128 0.041 -1.843 -0.049 -0.132 -1.263 RESID 20 (S): -1.931 0.041 -0.059 -1.819 2.101 0.476 RESID 21 (S): -5.631 -0.100 -0.208 0.827 4.122 0.058 RESID 22 (R): 1.809 -0.250 -0.195 0.199 0.566 -0.741 RESID 23 (D): -2.404 -0.198 0.629 0.242 0.777 0.004 RESID 24 (V): -1.073 -0.384 -0.016 0.029 -0.193 -0.527 RESID 25 (E): 1.384 -0.270 -0.213 0.571 0.175 0.058 RESID 26 (N): -2.454 -0.157 -0.045 -0.100 -0.738 0.128 RESID 27 (E): -0.777 -0.026 -2.926 -1.766 -0.747 -0.505 RESID 28 (F): -4.917 -0.341 -1.701 -0.111 1.796 -1.020 RESID 29 (R): 0.907 -0.056 -1.517 -0.228 -0.149 -0.199 RESID 30 (K): -2.004 -0.272 -0.357 -0.543 -0.244 -0.072 RESID 31 (Y): -0.754 -0.648 -0.905 2.581 -0.674 -0.466 RESID 32 (G): -2.130 ----- 4.195 0.077 ----- -0.394 RESID 33 (N): -5.311 -0.700 0.013 1.927 -0.129 -0.008 RESID 34 (I): 2.753 -0.375 0.543 -0.898 1.316 -0.438 RESID 35 (L): 0.228 -0.234 -0.043 -0.407 0.709 -0.254 RESID 36 (K): 1.074 -0.267 -0.134 0.739 1.751 -0.427 RESID 37 (C): 6.435 -0.894 -1.503 1.074 -4.327 0.162 RESID 38 (D): 7.212 -0.066 0.489 -0.321 -0.859 -0.683 RESID 39 (V): 3.169 -0.671 -0.022 0.367 -1.235 -0.127 RESID 40 (K): 2.162 -0.637 -0.962 -0.558 0.013 -0.590 RESID 41 (K): -3.137 -0.246 2.266 0.001 -0.076 -0.438 RESID 42 (T): -2.660 0.044 0.777 -0.457 1.732 0.160 RESID 43 (V): -7.609 -0.021 0.682 0.464 -0.214 0.134 RESID 44 (S): -0.597 0.018 -0.403 -0.273 0.003 -0.124 RESID 45 (G): 1.717 ----- -0.347 0.562 ----- 0.099 RESID 46 (A): 1.184 0.176 0.318 0.134 0.017 -0.374 RESID 47 (A): -0.880 0.134 0.397 0.808 0.122 0.334 RESID 48 (F): 1.618 -0.260 -2.818 -1.097 -1.838 -0.378 RESID 49 (A): -5.043 0.241 0.004 -1.400 2.620 0.901 RESID 50 (F): -4.924 0.319 1.904 -0.249 -1.447 -0.994 RESID 51 (I): 1.775 -0.223 -0.542 -0.346 -1.287 0.033 RESID 52 (E): -0.522 -0.222 0.372 -1.060 -0.532 -0.422 RESID 53 (F): 0.024 -0.181 0.365 2.881 -2.494 -0.071 RESID 54 (E): -0.940 -0.469 -0.808 2.045 0.256 -0.573 RESID 55 (D): -0.807 0.167 0.806 -0.767 2.048 1.057 RESID 56 (A): 0.272 0.787 0.819 0.583 -0.132 -0.021 RESID 57 (R): 3.482 -0.137 0.469 0.230 -0.702 0.688 RESID 58 (D): 2.294 -0.374 -1.018 0.093 -0.795 -0.709 RESID 59 (A): -2.194 -0.801 -1.001 -0.190 0.242 -1.258 RESID 60 (A): -3.543 -0.078 2.146 0.070 -0.488 -0.422 RESID 61 (D): 2.161 -0.228 -0.546 0.659 -0.342 -0.138 RESID 62 (A): 0.452 -1.384 0.416 0.691 0.412 0.213 RESID 63 (I): -2.592 -0.499 0.772 2.051 0.997 0.057 RESID 64 (K): -0.493 -0.242 1.024 0.554 0.711 -0.202 RESID 65 (E): -3.899 -0.207 0.268 1.123 0.319 0.127 RESID 66 (K): -4.446 0.105 0.516 -1.371 0.866 0.217 RESID 67 (D): -1.572 -0.301 0.717 3.999 0.069 0.017 RESID 68 (G): 8.833 ----- -0.795 1.256 ----- -0.073 RESID 69 (C): -0.679 -0.570 -2.194 0.291 0.463 -0.198 RESID 70 (D): -4.803 -0.062 1.177 0.226 0.628 -0.090 RESID 71 (F): 8.046 -0.500 -1.033 0.321 -1.034 1.543 RESID 72 (E): 3.679 -0.624 -0.977 -1.495 -1.028 -0.722 RESID 73 (G): -4.699 ----- 0.387 -0.140 ----- -0.287 RESID 74 (N): 2.584 -0.136 0.622 -1.639 -1.098 -0.234 RESID 75 (K): 0.162 -0.110 1.815 -0.851 -0.967 -0.103 RESID 76 (L): 2.611 -0.238 2.619 0.180 -0.820 0.556 RESID 77 (R): -2.676 0.412 0.860 -2.842 0.402 -0.369 RESID 78 (V): 8.243 0.915 0.045 0.445 -0.398 1.386 RESID 79 (E): -4.049 0.061 0.538 -2.205 0.110 0.792 RESID 80 (V): 2.390 -0.408 ----- 2.327 -1.678 -0.022 RESID 81 (P): ----- -0.567 0.554 0.248 1.442 ----- RESID 82 (F): -0.405 -0.519 -0.341 1.005 0.138 -0.047 RESID 83 (N): -1.024 -0.285 -0.842 -1.399 2.014 -0.678 RESID 84 (A): 3.633 -0.476 0.080 0.179 -1.120 0.127 RESID 85 (R): 0.452 -0.414 0.550 -0.258 -0.030 -0.212 DATA CS_STAT_INFO N RMS: 3.811 ppm Count: 83 Average Difference: -0.019 +/- 3.834 ppm DATA CS_STAT_INFO HA RMS: 0.416 ppm Count: 91 Average Difference: 0.125 +/- 0.399 ppm DATA CS_STAT_INFO C RMS: 1.260 ppm Count: 84 Average Difference: 0.027 +/- 1.267 ppm DATA CS_STAT_INFO CA RMS: 1.123 ppm Count: 86 Average Difference: -0.053 +/- 1.128 ppm DATA CS_STAT_INFO CB RMS: 1.254 ppm Count: 81 Average Difference: 0.016 +/- 1.262 ppm DATA CS_STAT_INFO HN RMS: 0.537 ppm Count: 83 Average Difference: 0.055 +/- 0.537 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 0 (H): HA 4.590 4.590 4.290 0.300 RESID 0 (H): C 174.000 174.000 173.443 0.557 RESID 0 (H): CA 55.300 55.300 56.614 -1.314 RESID 0 (H): CB 29.300 29.300 30.067 -0.767 RESID 1 (M): N 122.400 122.400 120.364 2.036 RESID 1 (M): HA 4.340 4.340 4.707 -0.367 RESID 1 (M): C 175.600 175.600 174.483 1.117 RESID 1 (M): CA 55.600 55.600 55.013 0.587 RESID 1 (M): CB 32.800 32.800 34.300 -1.500 RESID 1 (M): H 8.310 8.310 8.197 0.113 RESID 2 (V): N 123.200 123.200 126.893 -3.693 RESID 2 (V): HA 3.960 3.960 4.824 -0.864 RESID 2 (V): C 175.600 175.600 173.674 1.926 RESID 2 (V): CA 62.300 62.300 61.833 0.467 RESID 2 (V): CB 32.300 32.300 34.706 -2.405 RESID 2 (V): H 8.180 8.180 8.913 -0.733 RESID 3 (I): N 126.200 126.200 125.503 0.697 RESID 3 (I): HA 4.050 4.050 4.473 -0.423 RESID 3 (I): C 175.800 175.800 174.306 1.494 RESID 3 (I): CA 60.700 60.700 61.199 -0.499 RESID 3 (I): CB 38.300 38.300 40.185 -1.885 RESID 3 (I): H 8.230 8.230 8.390 -0.160 RESID 4 (R): N 126.100 126.100 123.749 2.351 RESID 4 (R): HA 4.180 4.180 4.730 -0.550 RESID 4 (R): C 175.900 175.900 175.949 -0.049 RESID 4 (R): CA 56.000 56.000 55.736 0.264 RESID 4 (R): CB 30.700 30.700 31.371 -0.671 RESID 4 (R): H 8.360 8.360 8.932 -0.572 RESID 5 (E): N 122.200 122.200 121.286 0.914 RESID 5 (E): HA 4.140 4.140 3.886 0.254 RESID 5 (E): C 176.100 176.100 175.719 0.381 RESID 5 (E): CA 56.600 56.600 56.924 -0.324 RESID 5 (E): CB 30.300 30.300 28.665 1.635 RESID 5 (E): H 8.400 8.400 9.044 -0.644 RESID 6 (S): N 116.200 116.200 112.141 4.059 RESID 6 (S): HA 4.350 4.350 4.053 0.297 RESID 6 (S): C 174.300 174.300 173.986 0.314 RESID 6 (S): CA 58.200 58.200 59.928 -1.728 RESID 6 (S): CB 63.800 63.800 62.327 1.473 RESID 6 (S): H 8.270 8.270 8.085 0.185 RESID 7 (V): N 119.800 119.800 118.147 1.653 RESID 7 (V): HA 4.300 4.300 3.739 0.561 RESID 7 (V): C 175.500 175.500 175.201 0.299 RESID 7 (V): CA 61.700 61.700 62.648 -0.948 RESID 7 (V): CB 32.800 32.800 30.601 2.199 RESID 7 (V): H 7.840 7.840 8.112 -0.272 RESID 8 (S): N 117.800 117.800 116.426 1.374 RESID 8 (S): HA 4.240 4.240 4.287 -0.047 RESID 8 (S): C 172.500 172.500 174.758 -2.258 RESID 8 (S): CA 58.500 58.500 59.576 -1.076 RESID 8 (S): CB 63.600 63.600 62.956 0.644 RESID 8 (S): H 8.530 8.530 8.308 0.222 RESID 9 (R): N 123.000 123.000 124.278 -1.278 RESID 9 (R): HA 5.500 5.500 5.202 0.298 RESID 9 (R): C 175.000 175.000 175.659 -0.659 RESID 9 (R): CA 54.300 54.300 54.239 0.061 RESID 9 (R): CB 33.400 33.400 32.725 0.675 RESID 9 (R): H 7.350 7.350 8.395 -1.045 RESID 10 (I): N 114.000 114.000 122.778 -8.778 RESID 10 (I): HA 4.820 4.820 4.232 0.588 RESID 10 (I): C 173.000 173.000 174.727 -1.727 RESID 10 (I): CA 59.400 59.400 62.018 -2.618 RESID 10 (I): CB 40.900 40.900 39.010 1.891 RESID 10 (I): H 8.830 8.830 8.765 0.065 RESID 11 (Y): N 123.400 123.400 129.051 -5.651 RESID 11 (Y): HA 4.930 4.930 4.936 -0.006 RESID 11 (Y): C 173.000 173.000 173.459 -0.459 RESID 11 (Y): CA 56.000 56.000 55.452 0.548 RESID 11 (Y): CB 40.900 40.900 40.846 0.055 RESID 11 (Y): H 8.690 8.690 8.125 0.565 RESID 12 (V): N 126.300 126.300 121.471 4.829 RESID 12 (V): HA 4.560 4.560 4.478 0.082 RESID 12 (V): C 174.100 174.100 173.651 0.449 RESID 12 (V): CA 60.200 60.200 59.394 0.806 RESID 12 (V): CB 33.400 33.400 34.859 -1.460 RESID 12 (V): H 8.370 8.370 8.083 0.287 RESID 13 (G): N 113.000 113.000 110.337 2.663 RESID 13 (G): C 173.100 173.100 173.580 -0.480 RESID 13 (G): CA 43.300 43.300 43.334 -0.034 RESID 13 (G): H 9.350 9.350 8.554 0.796 RESID 14 (N): N 113.900 113.900 116.351 -2.451 RESID 14 (N): HA 4.280 4.280 4.155 0.125 RESID 14 (N): C 175.800 175.800 175.469 0.331 RESID 14 (N): CA 53.600 53.600 54.486 -0.886 RESID 14 (N): CB 37.700 37.700 37.302 0.398 RESID 14 (N): H 8.800 8.800 8.306 0.494 RESID 15 (L): N 115.800 115.800 116.485 -0.685 RESID 15 (L): HA 4.990 4.990 4.523 0.467 RESID 15 (L): CA 55.600 55.600 53.819 1.781 RESID 15 (L): CB 41.600 41.600 41.380 0.220 RESID 15 (L): H 7.150 7.150 7.286 -0.136 RESID 16 (P): HA 4.070 4.070 4.350 -0.280 RESID 16 (P): C 171.500 171.500 177.299 -5.799 RESID 16 (P): CA 62.500 62.500 62.354 0.146 RESID 16 (P): CB 32.000 32.000 32.184 -0.183 RESID 17 (S): N 115.200 115.200 113.058 2.142 RESID 17 (S): HA 4.300 4.300 3.962 0.338 RESID 17 (S): C 174.200 174.200 173.864 0.336 RESID 17 (S): CA 58.200 58.200 59.369 -1.169 RESID 17 (S): CB 63.900 63.900 62.645 1.254 RESID 17 (S): H 8.470 8.470 8.490 -0.020 RESID 18 (H): N 120.800 120.800 117.152 3.648 RESID 18 (H): HA 4.550 4.550 4.174 0.376 RESID 18 (H): C 175.100 175.100 174.657 0.443 RESID 18 (H): CA 55.500 55.500 56.370 -0.870 RESID 18 (H): CB 29.300 29.300 27.113 2.187 RESID 18 (H): H 8.540 8.540 7.652 0.888 RESID 19 (V): N 115.700 115.700 119.987 -4.287 RESID 19 (V): HA 4.260 4.260 3.834 0.426 RESID 19 (V): C 174.000 174.000 175.967 -1.967 RESID 19 (V): CA 61.900 61.900 63.672 -1.772 RESID 19 (V): CB 32.600 32.600 32.369 0.231 RESID 19 (V): H 6.650 6.650 8.119 -1.469 RESID 20 (S): N 118.800 118.800 123.274 -4.474 RESID 20 (S): HA 4.710 4.710 4.525 0.185 RESID 20 (S): C 175.900 175.900 175.918 -0.018 RESID 20 (S): CA 55.800 55.800 58.724 -2.924 RESID 20 (S): CB 66.600 66.600 64.261 2.339 RESID 20 (S): H 8.930 8.930 8.661 0.269 RESID 21 (S): N 117.100 117.100 120.410 -3.310 RESID 21 (S): HA 3.880 3.880 4.004 -0.124 RESID 21 (S): C 176.200 176.200 176.646 -0.446 RESID 21 (S): CA 62.300 62.300 61.438 0.862 RESID 21 (S): CB 66.800 66.800 63.101 3.699 RESID 21 (S): H 9.080 9.080 9.054 0.026 RESID 22 (R): N 121.200 121.200 121.337 -0.137 RESID 22 (R): HA 3.990 3.990 4.099 -0.109 RESID 22 (R): C 177.900 177.900 178.136 -0.236 RESID 22 (R): CA 58.700 58.700 59.135 -0.435 RESID 22 (R): CB 29.600 29.600 29.643 -0.043 RESID 22 (R): H 7.940 7.940 8.575 -0.635 RESID 23 (D): N 118.800 118.800 119.883 -1.083 RESID 23 (D): HA 4.390 4.390 4.542 -0.152 RESID 23 (D): C 179.200 179.200 178.641 0.559 RESID 23 (D): CA 57.300 57.300 57.126 0.174 RESID 23 (D): CB 41.000 41.000 40.810 0.190 RESID 23 (D): H 7.480 7.480 7.452 0.028 RESID 24 (V): N 119.500 119.500 120.580 -1.080 RESID 24 (V): HA 3.370 3.370 3.734 -0.364 RESID 24 (V): C 177.500 177.500 177.062 0.438 RESID 24 (V): CA 66.900 66.900 65.772 1.128 RESID 24 (V): CB 31.400 31.400 31.972 -0.572 RESID 24 (V): H 7.450 7.450 8.330 -0.880 RESID 25 (E): N 121.400 121.400 120.045 1.355 RESID 25 (E): HA 3.570 3.570 3.866 -0.296 RESID 25 (E): C 178.400 178.400 178.624 -0.224 RESID 25 (E): CA 60.600 60.600 60.357 0.243 RESID 25 (E): CB 29.600 29.600 29.342 0.258 RESID 25 (E): H 8.580 8.580 8.497 0.083 RESID 26 (N): N 114.800 114.800 116.406 -1.606 RESID 26 (N): HA 4.320 4.320 4.548 -0.228 RESID 26 (N): C 177.400 177.400 177.626 -0.226 RESID 26 (N): CA 55.900 55.900 55.773 0.127 RESID 26 (N): CB 37.900 37.900 38.478 -0.578 RESID 26 (N): H 8.180 8.180 7.765 0.415 RESID 27 (E): N 118.900 118.900 120.652 -1.752 RESID 27 (E): HA 4.140 4.140 4.256 -0.116 RESID 27 (E): C 176.400 176.400 179.416 -3.016 RESID 27 (E): CA 57.400 57.400 59.344 -1.944 RESID 27 (E): CB 29.400 29.400 30.215 -0.815 RESID 27 (E): H 7.340 7.340 7.955 -0.615 RESID 28 (F): N 114.100 114.100 119.104 -5.004 RESID 28 (F): HA 4.550 4.550 4.871 -0.321 RESID 28 (F): C 176.300 176.300 178.316 -2.016 RESID 28 (F): CA 60.000 60.000 59.840 0.160 RESID 28 (F): CB 40.800 40.800 38.869 1.931 RESID 28 (F): H 7.660 7.660 8.670 -1.010 RESID 29 (R): N 121.700 121.700 119.294 2.406 RESID 29 (R): HA 4.410 4.410 4.417 -0.007 RESID 29 (R): C 177.100 177.100 177.209 -0.109 RESID 29 (R): CA 58.200 58.200 58.775 -0.575 RESID 29 (R): CB 29.300 29.300 30.189 -0.890 RESID 29 (R): H 8.120 8.120 8.286 -0.166 RESID 30 (K): N 117.200 117.200 117.949 -0.749 RESID 30 (K): HA 3.830 3.830 4.046 -0.216 RESID 30 (K): C 177.100 177.100 177.761 -0.661 RESID 30 (K): CA 57.800 57.800 58.002 -0.202 RESID 30 (K): CB 31.100 31.100 32.154 -1.054 RESID 30 (K): H 7.630 7.630 7.642 -0.012 RESID 31 (Y): N 117.100 117.100 116.779 0.321 RESID 31 (Y): HA 4.150 4.150 4.488 -0.338 RESID 31 (Y): C 174.400 174.400 175.720 -1.320 RESID 31 (Y): CA 59.900 59.900 58.607 1.293 RESID 31 (Y): CB 37.900 37.900 39.647 -1.747 RESID 31 (Y): H 7.410 7.410 7.835 -0.425 RESID 32 (G): N 104.100 104.100 105.103 -1.003 RESID 32 (G): C 177.000 177.000 172.563 4.437 RESID 32 (G): CA 44.500 44.500 45.009 -0.509 RESID 32 (G): H 7.240 7.240 7.567 -0.327 RESID 33 (N): N 115.300 115.300 119.392 -4.092 RESID 33 (N): HA 4.440 4.440 4.894 -0.454 RESID 33 (N): C 175.500 175.500 174.826 0.674 RESID 33 (N): CA 54.300 54.300 53.616 0.684 RESID 33 (N): CB 38.400 38.400 38.875 -0.475 RESID 33 (N): H 8.460 8.460 8.435 0.025 RESID 34 (I): N 126.700 126.700 126.618 0.082 RESID 34 (I): HA 3.790 3.790 4.526 -0.736 RESID 34 (I): C 175.600 175.600 175.545 0.055 RESID 34 (I): CA 61.300 61.300 60.638 0.662 RESID 34 (I): CB 40.000 40.000 38.632 1.368 RESID 34 (I): H 8.050 8.050 8.236 -0.186 RESID 35 (L): N 127.400 127.400 130.412 -3.012 RESID 35 (L): HA 4.160 4.160 4.417 -0.257 RESID 35 (L): C 177.200 177.200 176.962 0.238 RESID 35 (L): CA 55.500 55.500 55.688 -0.188 RESID 35 (L): CB 42.700 42.700 41.932 0.768 RESID 35 (L): H 8.780 8.780 9.250 -0.470 RESID 36 (K): N 117.000 117.000 116.869 0.131 RESID 36 (K): HA 4.240 4.240 4.525 -0.285 RESID 36 (K): C 173.600 173.600 174.179 -0.579 RESID 36 (K): CA 55.900 55.900 55.855 0.045 RESID 36 (K): CB 36.600 36.600 35.430 1.170 RESID 36 (K): H 7.110 7.110 7.857 -0.747 RESID 37 (C): N 125.400 125.400 120.103 5.297 RESID 37 (C): HA 4.700 4.700 5.611 -0.911 RESID 37 (C): C 171.600 171.600 172.805 -1.205 RESID 37 (C): CA 57.900 57.900 56.626 1.274 RESID 37 (C): CB 27.100 27.100 31.271 -4.171 RESID 37 (C): H 8.610 8.610 8.542 0.068 RESID 38 (D): N 128.200 128.200 120.755 7.445 RESID 38 (D): HA 4.950 4.950 4.867 0.083 RESID 38 (D): C 174.300 174.300 174.134 0.166 RESID 38 (D): CA 53.200 53.200 53.898 -0.698 RESID 38 (D): CB 44.300 44.300 45.433 -1.133 RESID 38 (D): H 8.290 8.290 8.533 -0.243 RESID 39 (V): N 123.500 123.500 120.536 2.964 RESID 39 (V): HA 4.300 4.300 4.796 -0.496 RESID 39 (V): C 175.000 175.000 175.676 -0.676 RESID 39 (V): CA 61.700 61.700 61.416 0.284 RESID 39 (V): CB 33.100 33.100 33.012 0.088 RESID 39 (V): H 8.380 8.380 8.527 -0.147 RESID 40 (K): N 129.100 129.100 127.460 1.640 RESID 40 (K): HA 4.320 4.320 4.876 -0.556 RESID 40 (K): C 173.700 173.700 174.699 -0.999 RESID 40 (K): CA 53.900 53.900 54.509 -0.609 RESID 40 (K): CB 35.500 35.500 35.534 -0.034 RESID 40 (K): H 8.680 8.680 9.240 -0.560 RESID 41 (K): N 117.300 117.300 120.537 -3.237 RESID 41 (K): HA 4.980 4.980 5.248 -0.268 RESID 41 (K): C 177.800 177.800 175.372 2.428 RESID 41 (K): CA 54.600 54.600 54.725 -0.125 RESID 41 (K): CB 35.000 35.000 35.308 -0.308 RESID 41 (K): H 7.900 7.900 8.329 -0.429 RESID 42 (T): N 113.200 113.200 114.286 -1.086 RESID 42 (T): HA 4.680 4.680 4.825 -0.145 RESID 42 (T): C 176.900 176.900 176.254 0.646 RESID 42 (T): CA 60.200 60.200 60.048 0.152 RESID 42 (T): CB 71.600 71.600 70.208 1.392 RESID 42 (T): H 8.730 8.730 8.379 0.351 RESID 43 (V): N 120.000 120.000 123.397 -3.397 RESID 43 (V): HA 3.920 3.920 4.047 -0.127 RESID 43 (V): C 177.000 177.000 176.540 0.460 RESID 43 (V): CA 64.700 64.700 64.459 0.241 RESID 43 (V): CB 31.800 31.800 31.779 0.021 RESID 43 (V): H 8.730 8.730 8.540 0.190 RESID 44 (S): N 113.400 113.400 115.662 -2.262 RESID 44 (S): HA 4.360 4.360 4.350 0.010 RESID 44 (S): C 174.800 174.800 175.501 -0.701 RESID 44 (S): CA 58.400 58.400 58.543 -0.143 RESID 44 (S): CB 63.500 63.500 63.469 0.031 RESID 44 (S): H 7.760 7.760 7.968 -0.208 RESID 45 (G): N 110.200 110.200 108.642 1.558 RESID 45 (G): C 173.500 173.500 174.257 -0.757 RESID 45 (G): CA 45.300 45.300 44.718 0.582 RESID 45 (G): H 7.820 7.820 7.851 -0.031 RESID 46 (A): N 123.900 123.900 124.028 -0.128 RESID 46 (A): HA 4.390 4.390 4.174 0.216 RESID 46 (A): C 176.100 176.100 175.570 0.530 RESID 46 (A): CA 51.900 51.900 51.980 -0.080 RESID 46 (A): CB 19.800 19.800 20.032 -0.232 RESID 46 (A): H 7.440 7.440 7.877 -0.437 RESID 47 (A): N 123.100 123.100 122.049 1.051 RESID 47 (A): HA 5.200 5.200 5.039 0.161 RESID 47 (A): C 176.100 176.100 175.142 0.958 RESID 47 (A): CA 50.900 50.900 50.484 0.416 RESID 47 (A): CB 21.900 21.900 22.187 -0.287 RESID 47 (A): H 8.350 8.350 7.905 0.445 RESID 48 (F): N 118.700 118.700 117.222 1.478 RESID 48 (F): HA 5.030 5.030 5.333 -0.303 RESID 48 (F): C 171.600 171.600 174.260 -2.660 RESID 48 (F): CA 55.700 55.700 56.750 -1.050 RESID 48 (F): CB 41.200 41.200 43.156 -1.956 RESID 48 (F): H 8.550 8.550 9.017 -0.467 RESID 49 (A): N 120.400 120.400 125.051 -4.651 RESID 49 (A): HA 5.330 5.330 5.194 0.136 RESID 49 (A): C 175.500 175.500 175.570 -0.070 RESID 49 (A): CA 49.300 49.300 50.478 -1.178 RESID 49 (A): CB 23.700 23.700 21.081 2.619 RESID 49 (A): H 9.240 9.240 9.032 0.208 RESID 50 (F): N 115.000 115.000 121.376 -6.376 RESID 50 (F): HA 5.600 5.600 5.678 -0.078 RESID 50 (F): C 176.000 176.000 174.492 1.508 RESID 50 (F): CA 56.500 56.500 56.155 0.345 RESID 50 (F): CB 42.200 42.200 42.974 -0.774 RESID 50 (F): H 7.920 7.920 8.944 -1.024 RESID 51 (I): N 123.000 123.000 122.419 0.581 RESID 51 (I): HA 4.450 4.450 4.290 0.160 RESID 51 (I): C 173.700 173.700 174.022 -0.322 RESID 51 (I): CA 60.200 60.200 60.715 -0.515 RESID 51 (I): CB 40.700 40.700 40.470 0.230 RESID 51 (I): H 8.490 8.490 9.093 -0.603 RESID 52 (E): N 126.600 126.600 127.369 -0.769 RESID 52 (E): HA 4.770 4.770 4.558 0.212 RESID 52 (E): C 175.300 175.300 174.930 0.370 RESID 52 (E): CA 54.700 54.700 55.351 -0.651 RESID 52 (E): CB 31.500 31.500 30.951 0.549 RESID 52 (E): H 8.610 8.610 8.710 -0.100 RESID 53 (F): N 126.100 126.100 125.745 0.355 RESID 53 (F): HA 4.800 4.800 5.243 -0.443 RESID 53 (F): C 175.400 175.400 176.882 -1.482 RESID 53 (F): CA 58.200 58.200 56.752 1.448 RESID 53 (F): CB 40.900 40.900 41.088 -0.188 RESID 53 (F): H 8.800 8.800 8.947 -0.147 RESID 54 (E): N 120.700 120.700 120.661 0.039 RESID 54 (E): HA 3.930 3.930 4.256 -0.326 RESID 54 (E): C 175.300 175.300 176.204 -0.904 RESID 54 (E): CA 59.100 59.100 57.592 1.508 RESID 54 (E): CB 30.800 30.800 30.629 0.171 RESID 54 (E): H 8.160 8.160 8.817 -0.657 RESID 55 (D): N 117.900 117.900 120.174 -2.274 RESID 55 (D): HA 4.920 4.920 4.794 0.126 RESID 55 (D): C 176.400 176.400 175.489 0.911 RESID 55 (D): CA 52.400 52.400 53.116 -0.716 RESID 55 (D): CB 44.400 44.400 41.158 3.242 RESID 55 (D): H 8.740 8.740 8.220 0.520 RESID 56 (A): N 128.900 128.900 126.119 2.781 RESID 56 (A): HA 3.830 3.830 3.365 0.465 RESID 56 (A): C 179.800 179.800 178.304 1.496 RESID 56 (A): CA 55.200 55.200 55.290 -0.090 RESID 56 (A): CB 18.900 18.900 18.742 0.158 RESID 56 (A): H 8.800 8.800 8.393 0.407 RESID 57 (R): N 119.200 119.200 118.240 0.960 RESID 57 (R): HA 3.890 3.890 4.118 -0.228 RESID 57 (R): C 178.000 178.000 177.194 0.806 RESID 57 (R): CA 58.900 58.900 58.944 -0.044 RESID 57 (R): CB 29.300 29.300 29.376 -0.076 RESID 57 (R): H 8.950 8.950 8.169 0.781 RESID 58 (D): N 120.900 120.900 117.992 2.908 RESID 58 (D): HA 4.090 4.090 4.468 -0.378 RESID 58 (D): C 176.700 176.700 177.973 -1.273 RESID 58 (D): CA 56.500 56.500 56.603 -0.103 RESID 58 (D): CB 39.900 39.900 40.591 -0.691 RESID 58 (D): H 7.020 7.020 7.689 -0.669 RESID 59 (A): N 119.700 119.700 121.917 -2.217 RESID 59 (A): HA 3.080 3.080 3.782 -0.702 RESID 59 (A): C 178.100 178.100 179.533 -1.433 RESID 59 (A): CA 54.300 54.300 54.598 -0.298 RESID 59 (A): CB 18.400 18.400 18.115 0.285 RESID 59 (A): H 6.440 6.440 8.039 -1.599 RESID 60 (A): N 117.600 117.600 121.020 -3.420 RESID 60 (A): HA 3.830 3.830 4.117 -0.287 RESID 60 (A): C 180.900 180.900 178.828 2.072 RESID 60 (A): CA 54.900 54.900 54.803 0.097 RESID 60 (A): CB 17.700 17.700 18.326 -0.626 RESID 60 (A): H 7.330 7.330 7.724 -0.394 RESID 61 (D): N 120.100 120.100 118.468 1.632 RESID 61 (D): HA 4.210 4.210 4.470 -0.260 RESID 61 (D): C 176.700 176.700 177.128 -0.428 RESID 61 (D): CA 57.100 57.100 56.491 0.609 RESID 61 (D): CB 40.100 40.100 40.412 -0.312 RESID 61 (D): H 7.590 7.590 7.881 -0.291 RESID 62 (A): N 122.200 122.200 121.563 0.637 RESID 62 (A): HA 2.420 2.420 3.570 -1.150 RESID 62 (A): C 179.300 179.300 179.114 0.186 RESID 62 (A): CA 54.600 54.600 53.921 0.679 RESID 62 (A): CB 19.100 19.100 18.366 0.734 RESID 62 (A): H 7.440 7.440 7.408 0.032 RESID 63 (I): N 116.700 116.700 119.065 -2.365 RESID 63 (I): HA 3.240 3.240 3.710 -0.470 RESID 63 (I): C 177.800 177.800 177.283 0.517 RESID 63 (I): CA 65.600 65.600 63.152 2.448 RESID 63 (I): CB 38.900 38.900 37.709 1.191 RESID 63 (I): H 7.540 7.540 7.441 0.099 RESID 64 (K): N 117.400 117.400 118.592 -1.192 RESID 64 (K): HA 3.900 3.900 4.330 -0.430 RESID 64 (K): C 178.900 178.900 177.281 1.619 RESID 64 (K): CA 58.800 58.800 57.900 0.900 RESID 64 (K): CB 32.600 32.600 31.908 0.692 RESID 64 (K): H 7.490 7.490 7.876 -0.386 RESID 65 (E): N 113.800 113.800 116.638 -2.838 RESID 65 (E): HA 4.160 4.160 4.380 -0.220 RESID 65 (E): C 178.300 178.300 177.758 0.542 RESID 65 (E): CA 58.300 58.300 56.860 1.440 RESID 65 (E): CB 30.700 30.700 30.635 0.065 RESID 65 (E): H 7.960 7.960 7.781 0.179 RESID 66 (K): N 114.700 114.700 119.251 -4.551 RESID 66 (K): HA 4.470 4.470 4.391 0.079 RESID 66 (K): C 177.500 177.500 177.107 0.393 RESID 66 (K): CA 54.400 54.400 55.984 -1.584 RESID 66 (K): CB 33.000 33.000 32.597 0.403 RESID 66 (K): H 8.050 8.050 7.684 0.366 RESID 67 (D): N 118.800 118.800 119.912 -1.112 RESID 67 (D): HA 4.220 4.220 4.442 -0.222 RESID 67 (D): C 177.700 177.700 177.684 0.016 RESID 67 (D): CA 58.400 58.400 54.305 4.095 RESID 67 (D): CB 41.400 41.400 41.142 0.258 RESID 67 (D): H 7.620 7.620 7.822 -0.202 RESID 68 (G): N 115.600 115.600 107.738 7.862 RESID 68 (G): C 173.800 173.800 174.775 -0.975 RESID 68 (G): CA 45.900 45.900 44.670 1.230 RESID 68 (G): H 8.470 8.470 8.658 -0.188 RESID 69 (C): N 119.200 119.200 118.569 0.631 RESID 69 (C): HA 4.160 4.160 4.635 -0.475 RESID 69 (C): C 172.600 172.600 174.228 -1.628 RESID 69 (C): CA 58.000 58.000 57.844 0.155 RESID 69 (C): CB 28.700 28.700 29.449 -0.749 RESID 69 (C): H 7.890 7.890 8.253 -0.363 RESID 70 (D): N 122.200 122.200 122.080 0.120 RESID 70 (D): HA 4.830 4.830 4.303 0.527 RESID 70 (D): C 176.400 176.400 174.175 2.225 RESID 70 (D): CA 54.700 54.700 53.228 1.472 RESID 70 (D): CB 42.700 42.700 44.394 -1.694 RESID 70 (D): H 8.360 8.360 8.856 -0.496 RESID 71 (F): N 127.600 127.600 118.493 9.107 RESID 71 (F): HA 4.600 4.600 5.146 -0.546 RESID 71 (F): C 173.600 173.600 175.348 -1.748 RESID 71 (F): CA 56.800 56.800 57.099 -0.299 RESID 71 (F): CB 40.700 40.700 40.801 -0.101 RESID 71 (F): H 9.390 9.390 7.494 1.896 RESID 72 (E): N 123.900 123.900 118.620 5.280 RESID 72 (E): HA 3.540 3.540 4.202 -0.662 RESID 72 (E): C 175.500 175.500 175.781 -0.281 RESID 72 (E): CA 56.700 56.700 57.384 -0.684 RESID 72 (E): CB 27.300 27.300 28.382 -1.082 RESID 72 (E): H 8.940 8.940 9.237 -0.297 RESID 73 (G): N 105.200 105.200 104.901 0.299 RESID 73 (G): C 174.100 174.100 174.084 0.016 RESID 73 (G): CA 45.600 45.600 45.190 0.410 RESID 73 (G): H 8.350 8.350 8.145 0.205 RESID 74 (N): N 121.000 121.000 121.592 -0.592 RESID 74 (N): HA 4.760 4.760 4.726 0.034 RESID 74 (N): C 174.000 174.000 174.168 -0.168 RESID 74 (N): CA 50.900 50.900 53.317 -2.417 RESID 74 (N): CB 39.700 39.700 39.336 0.364 RESID 74 (N): H 7.740 7.740 8.439 -0.699 RESID 75 (K): N 121.400 121.400 120.947 0.453 RESID 75 (K): HA 4.470 4.470 4.579 -0.109 RESID 75 (K): C 176.900 176.900 175.175 1.725 RESID 75 (K): CA 55.300 55.300 55.665 -0.365 RESID 75 (K): CB 31.900 31.900 32.969 -1.069 RESID 75 (K): H 8.380 8.380 8.365 0.015 RESID 76 (L): N 127.400 127.400 124.143 3.257 RESID 76 (L): HA 4.430 4.430 4.528 -0.098 RESID 76 (L): C 177.600 177.600 173.861 3.739 RESID 76 (L): CA 55.300 55.300 55.165 0.135 RESID 76 (L): CB 43.100 43.100 46.520 -3.420 RESID 76 (L): H 8.950 8.950 8.003 0.947 RESID 77 (R): N 121.800 121.800 124.854 -3.054 RESID 77 (R): HA 4.900 4.900 4.908 -0.008 RESID 77 (R): C 174.700 174.700 173.573 1.127 RESID 77 (R): CA 54.000 54.000 55.757 -1.757 RESID 77 (R): CB 32.300 32.300 34.888 -2.587 RESID 77 (R): H 7.530 7.530 9.033 -1.503 RESID 78 (V): N 127.000 127.000 124.566 2.434 RESID 78 (V): HA 5.280 5.280 4.446 0.834 RESID 78 (V): C 174.200 174.200 173.987 0.213 RESID 78 (V): CA 61.200 61.200 61.652 -0.452 RESID 78 (V): CB 33.400 33.400 34.615 -1.215 RESID 78 (V): H 9.660 9.660 8.570 1.090 RESID 79 (E): N 121.900 121.900 127.569 -5.669 RESID 79 (E): HA 4.710 4.710 4.760 -0.050 RESID 79 (E): C 174.600 174.600 173.923 0.677 RESID 79 (E): CA 53.900 53.900 55.012 -1.112 RESID 79 (E): CB 34.400 34.400 34.249 0.151 RESID 79 (E): H 8.980 8.980 8.452 0.528 RESID 80 (V): N 121.300 121.300 118.667 2.633 RESID 80 (V): HA 4.370 4.370 4.624 -0.254 RESID 80 (V): CA 61.000 61.000 58.226 2.774 RESID 80 (V): CB 32.100 32.100 31.993 0.107 RESID 80 (V): H 8.410 8.410 8.416 -0.006 RESID 81 (P): HA 4.260 4.260 4.331 -0.071 RESID 81 (P): C 176.100 176.100 177.215 -1.115 RESID 81 (P): CA 63.100 63.100 64.876 -1.776 RESID 81 (P): CB 32.100 32.100 32.112 -0.013 RESID 82 (F): N 122.200 122.200 115.226 6.974 RESID 82 (F): HA 4.290 4.290 4.512 -0.222 RESID 82 (F): C 175.300 175.300 175.339 -0.039 RESID 82 (F): CA 58.100 58.100 57.587 0.513 RESID 82 (F): CB 39.400 39.400 38.630 0.770 RESID 82 (F): H 8.150 8.150 7.772 0.378 RESID 83 (N): N 120.800 120.800 117.272 3.528 RESID 83 (N): HA 4.440 4.440 4.189 0.251 RESID 83 (N): C 174.100 174.100 174.696 -0.596 RESID 83 (N): CA 52.700 52.700 52.836 -0.136 RESID 83 (N): CB 38.700 38.700 38.149 0.551 RESID 83 (N): H 8.110 8.110 7.473 0.637 RESID 84 (A): N 123.700 123.700 120.593 3.107 RESID 84 (A): HA 4.080 4.080 4.234 -0.154 RESID 84 (A): C 177.100 177.100 177.018 0.082 RESID 84 (A): CA 52.400 52.400 54.167 -1.767 RESID 84 (A): CB 19.100 19.100 18.379 0.721 RESID 84 (A): H 8.020 8.020 8.703 -0.683 RESID 85 (R): N 120.200 120.200 119.694 0.506 RESID 85 (R): HA 4.150 4.150 4.429 -0.279 RESID 85 (R): C 175.200 175.200 175.576 -0.376 RESID 85 (R): CA 56.000 56.000 55.926 0.074 RESID 85 (R): CB 30.800 30.800 30.934 -0.134 RESID 85 (R): H 8.040 8.040 8.393 -0.353 N HA C CA CB H RESID 1 (M): 2.036 -0.367 1.117 0.587 -1.500 0.113 RESID 2 (V): -3.693 -0.864 1.926 0.467 -2.405 -0.733 RESID 3 (I): 0.697 -0.423 1.494 -0.499 -1.885 -0.160 RESID 4 (R): 2.351 -0.550 -0.049 0.264 -0.671 -0.572 RESID 5 (E): 0.914 0.254 0.381 -0.324 1.635 -0.644 RESID 6 (S): 4.059 0.297 0.314 -1.728 1.473 0.185 RESID 7 (V): 1.653 0.561 0.299 -0.948 2.199 -0.272 RESID 8 (S): 1.374 -0.047 -2.258 -1.076 0.644 0.222 RESID 9 (R): -1.278 0.298 -0.659 0.061 0.675 -1.045 RESID 10 (I): -8.778 0.588 -1.727 -2.618 1.891 0.065 RESID 11 (Y): -5.651 -0.006 -0.459 0.548 0.055 0.565 RESID 12 (V): 4.829 0.082 0.449 0.806 -1.460 0.287 RESID 13 (G): 2.663 ----- -0.480 -0.034 ----- 0.796 RESID 14 (N): -2.451 0.125 0.331 -0.886 0.398 0.494 RESID 15 (L): -0.685 0.467 ----- 1.781 0.220 -0.136 RESID 16 (P): ----- -0.280 -5.799 0.146 -0.183 ----- RESID 17 (S): 2.142 0.338 0.336 -1.169 1.254 -0.020 RESID 18 (H): 3.648 0.376 0.443 -0.870 2.187 0.888 RESID 19 (V): -4.287 0.426 -1.967 -1.772 0.231 -1.469 RESID 20 (S): -4.474 0.185 -0.018 -2.924 2.339 0.269 RESID 21 (S): -3.310 -0.124 -0.446 0.862 3.699 0.026 RESID 22 (R): -0.137 -0.109 -0.236 -0.435 -0.043 -0.635 RESID 23 (D): -1.083 -0.152 0.559 0.174 0.190 0.028 RESID 24 (V): -1.080 -0.364 0.438 1.128 -0.572 -0.880 RESID 25 (E): 1.355 -0.296 -0.224 0.243 0.258 0.083 RESID 26 (N): -1.606 -0.228 -0.226 0.127 -0.578 0.415 RESID 27 (E): -1.752 -0.116 -3.016 -1.944 -0.815 -0.615 RESID 28 (F): -5.004 -0.321 -2.016 0.160 1.931 -1.010 RESID 29 (R): 2.406 -0.007 -0.109 -0.575 -0.890 -0.166 RESID 30 (K): -0.749 -0.216 -0.661 -0.202 -1.054 -0.012 RESID 31 (Y): 0.321 -0.338 -1.320 1.293 -1.747 -0.425 RESID 32 (G): -1.003 ----- 4.437 -0.509 ----- -0.327 RESID 33 (N): -4.092 -0.454 0.674 0.684 -0.475 0.025 RESID 34 (I): 0.082 -0.736 0.055 0.662 1.368 -0.186 RESID 35 (L): -3.012 -0.257 0.238 -0.188 0.768 -0.470 RESID 36 (K): 0.131 -0.285 -0.579 0.045 1.170 -0.747 RESID 37 (C): 5.297 -0.911 -1.205 1.274 -4.171 0.068 RESID 38 (D): 7.445 0.083 0.166 -0.698 -1.133 -0.243 RESID 39 (V): 2.964 -0.496 -0.676 0.284 0.088 -0.147 RESID 40 (K): 1.640 -0.556 -0.999 -0.609 -0.034 -0.560 RESID 41 (K): -3.237 -0.268 2.428 -0.125 -0.308 -0.429 RESID 42 (T): -1.086 -0.145 0.646 0.152 1.392 0.351 RESID 43 (V): -3.397 -0.127 0.460 0.241 0.021 0.190 RESID 44 (S): -2.262 0.010 -0.701 -0.143 0.031 -0.208 RESID 45 (G): 1.558 ----- -0.757 0.582 ----- -0.031 RESID 46 (A): -0.128 0.216 0.530 -0.080 -0.232 -0.437 RESID 47 (A): 1.051 0.161 0.958 0.416 -0.287 0.445 RESID 48 (F): 1.478 -0.303 -2.660 -1.050 -1.956 -0.467 RESID 49 (A): -4.651 0.136 -0.070 -1.178 2.619 0.208 RESID 50 (F): -6.376 -0.078 1.508 0.345 -0.774 -1.024 RESID 51 (I): 0.581 0.160 -0.322 -0.515 0.230 -0.603 RESID 52 (E): -0.769 0.212 0.370 -0.651 0.549 -0.100 RESID 53 (F): 0.355 -0.443 -1.482 1.448 -0.188 -0.147 RESID 54 (E): 0.039 -0.326 -0.904 1.508 0.171 -0.657 RESID 55 (D): -2.274 0.126 0.911 -0.716 3.242 0.520 RESID 56 (A): 2.781 0.465 1.496 -0.090 0.158 0.407 RESID 57 (R): 0.960 -0.228 0.806 -0.044 -0.076 0.781 RESID 58 (D): 2.908 -0.378 -1.273 -0.103 -0.691 -0.669 RESID 59 (A): -2.217 -0.702 -1.433 -0.298 0.285 -1.599 RESID 60 (A): -3.420 -0.287 2.072 0.097 -0.626 -0.394 RESID 61 (D): 1.632 -0.260 -0.428 0.609 -0.312 -0.291 RESID 62 (A): 0.637 -1.150 0.186 0.679 0.734 0.032 RESID 63 (I): -2.365 -0.470 0.517 2.448 1.191 0.099 RESID 64 (K): -1.192 -0.430 1.619 0.900 0.692 -0.386 RESID 65 (E): -2.838 -0.220 0.542 1.440 0.065 0.179 RESID 66 (K): -4.551 0.079 0.393 -1.584 0.403 0.366 RESID 67 (D): -1.112 -0.222 0.016 4.095 0.258 -0.202 RESID 68 (G): 7.862 ----- -0.975 1.230 ----- -0.188 RESID 69 (C): 0.631 -0.475 -1.628 0.155 -0.749 -0.363 RESID 70 (D): 0.120 0.527 2.225 1.472 -1.694 -0.496 RESID 71 (F): 9.107 -0.546 -1.748 -0.299 -0.101 1.896 RESID 72 (E): 5.280 -0.662 -0.281 -0.684 -1.082 -0.297 RESID 73 (G): 0.299 ----- 0.016 0.410 ----- 0.205 RESID 74 (N): -0.592 0.034 -0.168 -2.417 0.364 -0.699 RESID 75 (K): 0.453 -0.109 1.725 -0.365 -1.069 0.015 RESID 76 (L): 3.257 -0.098 3.739 0.135 -3.420 0.947 RESID 77 (R): -3.054 -0.008 1.127 -1.757 -2.587 -1.503 RESID 78 (V): 2.434 0.834 0.213 -0.452 -1.215 1.090 RESID 79 (E): -5.669 -0.050 0.677 -1.112 0.151 0.528 RESID 80 (V): 2.633 -0.254 ----- 2.774 0.107 -0.006 RESID 81 (P): ----- -0.071 -1.115 -1.776 -0.013 ----- RESID 82 (F): 6.974 -0.222 -0.039 0.513 0.770 0.378 RESID 83 (N): 3.528 0.251 -0.596 -0.136 0.551 0.637 RESID 84 (A): 3.107 -0.154 0.082 -1.767 0.721 -0.683 RESID 85 (R): 0.506 -0.279 -0.376 0.074 -0.134 -0.353 DATA CS_STAT_INFO N RMS: 3.310 ppm Count: 83 Average Difference: -0.034 +/- 3.330 ppm DATA CS_STAT_INFO HA RMS: 0.404 ppm Count: 91 Average Difference: 0.103 +/- 0.393 ppm DATA CS_STAT_INFO C RMS: 1.395 ppm Count: 84 Average Difference: 0.031 +/- 1.403 ppm DATA CS_STAT_INFO CA RMS: 1.143 ppm Count: 86 Average Difference: 0.062 +/- 1.148 ppm DATA CS_STAT_INFO CB RMS: 1.328 ppm Count: 81 Average Difference: -0.018 +/- 1.336 ppm DATA CS_STAT_INFO HN RMS: 0.592 ppm Count: 83 Average Difference: 0.119 +/- 0.584 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 0 (H): HA 4.590 4.590 4.810 -0.220 RESID 0 (H): C 174.000 174.000 173.696 0.304 RESID 0 (H): CA 55.300 55.300 56.782 -1.482 RESID 0 (H): CB 29.300 29.300 31.192 -1.892 RESID 1 (M): N 122.400 122.400 123.047 -0.647 RESID 1 (M): HA 4.340 4.340 4.774 -0.434 RESID 1 (M): C 175.600 175.600 174.727 0.873 RESID 1 (M): CA 55.600 55.600 55.684 -0.084 RESID 1 (M): CB 32.800 32.800 32.829 -0.029 RESID 1 (M): H 8.310 8.310 8.197 0.113 RESID 2 (V): N 123.200 123.200 122.474 0.726 RESID 2 (V): HA 3.960 3.960 4.122 -0.162 RESID 2 (V): C 175.600 175.600 175.033 0.567 RESID 2 (V): CA 62.300 62.300 63.706 -1.406 RESID 2 (V): CB 32.300 32.300 30.669 1.631 RESID 2 (V): H 8.180 8.180 8.151 0.029 RESID 3 (I): N 126.200 126.200 125.884 0.316 RESID 3 (I): HA 4.050 4.050 4.354 -0.304 RESID 3 (I): C 175.800 175.800 174.597 1.203 RESID 3 (I): CA 60.700 60.700 60.205 0.495 RESID 3 (I): CB 38.300 38.300 41.185 -2.885 RESID 3 (I): H 8.230 8.230 7.705 0.525 RESID 4 (R): N 126.100 126.100 122.540 3.560 RESID 4 (R): HA 4.180 4.180 4.582 -0.402 RESID 4 (R): C 175.900 175.900 176.234 -0.334 RESID 4 (R): CA 56.000 56.000 56.280 -0.280 RESID 4 (R): CB 30.700 30.700 30.902 -0.202 RESID 4 (R): H 8.360 8.360 8.429 -0.069 RESID 5 (E): N 122.200 122.200 119.628 2.572 RESID 5 (E): HA 4.140 4.140 4.560 -0.420 RESID 5 (E): C 176.100 176.100 174.834 1.266 RESID 5 (E): CA 56.600 56.600 55.585 1.015 RESID 5 (E): CB 30.300 30.300 31.324 -1.024 RESID 5 (E): H 8.400 8.400 7.821 0.579 RESID 6 (S): N 116.200 116.200 115.870 0.330 RESID 6 (S): HA 4.350 4.350 4.607 -0.257 RESID 6 (S): C 174.300 174.300 174.224 0.076 RESID 6 (S): CA 58.200 58.200 57.654 0.546 RESID 6 (S): CB 63.800 63.800 63.721 0.079 RESID 6 (S): H 8.270 8.270 8.345 -0.075 RESID 7 (V): N 119.800 119.800 126.193 -6.393 RESID 7 (V): HA 4.300 4.300 4.191 0.109 RESID 7 (V): C 175.500 175.500 175.227 0.273 RESID 7 (V): CA 61.700 61.700 61.419 0.282 RESID 7 (V): CB 32.800 32.800 31.019 1.781 RESID 7 (V): H 7.840 7.840 8.440 -0.600 RESID 8 (S): N 117.800 117.800 122.674 -4.874 RESID 8 (S): HA 4.240 4.240 4.594 -0.354 RESID 8 (S): C 172.500 172.500 174.382 -1.882 RESID 8 (S): CA 58.500 58.500 58.812 -0.312 RESID 8 (S): CB 63.600 63.600 63.719 -0.119 RESID 8 (S): H 8.530 8.530 7.995 0.535 RESID 9 (R): N 123.000 123.000 123.430 -0.430 RESID 9 (R): HA 5.500 5.500 5.525 -0.025 RESID 9 (R): C 175.000 175.000 175.262 -0.262 RESID 9 (R): CA 54.300 54.300 55.108 -0.808 RESID 9 (R): CB 33.400 33.400 35.679 -2.280 RESID 9 (R): H 7.350 7.350 8.470 -1.120 RESID 10 (I): N 114.000 114.000 118.864 -4.864 RESID 10 (I): HA 4.820 4.820 4.307 0.513 RESID 10 (I): C 173.000 173.000 174.075 -1.075 RESID 10 (I): CA 59.400 59.400 60.091 -0.691 RESID 10 (I): CB 40.900 40.900 41.328 -0.428 RESID 10 (I): H 8.830 8.830 8.954 -0.124 RESID 11 (Y): N 123.400 123.400 126.287 -2.887 RESID 11 (Y): HA 4.930 4.930 5.220 -0.290 RESID 11 (Y): C 173.000 173.000 173.007 -0.007 RESID 11 (Y): CA 56.000 56.000 55.755 0.245 RESID 11 (Y): CB 40.900 40.900 42.760 -1.860 RESID 11 (Y): H 8.690 8.690 8.824 -0.134 RESID 12 (V): N 126.300 126.300 124.600 1.700 RESID 12 (V): HA 4.560 4.560 4.223 0.337 RESID 12 (V): C 174.100 174.100 174.505 -0.405 RESID 12 (V): CA 60.200 60.200 60.682 -0.482 RESID 12 (V): CB 33.400 33.400 34.072 -0.672 RESID 12 (V): H 8.370 8.370 7.932 0.438 RESID 13 (G): N 113.000 113.000 112.610 0.390 RESID 13 (G): C 173.100 173.100 173.787 -0.687 RESID 13 (G): CA 43.300 43.300 43.985 -0.685 RESID 13 (G): H 9.350 9.350 8.480 0.870 RESID 14 (N): N 113.900 113.900 116.477 -2.577 RESID 14 (N): HA 4.280 4.280 3.869 0.411 RESID 14 (N): C 175.800 175.800 174.598 1.202 RESID 14 (N): CA 53.600 53.600 53.800 -0.200 RESID 14 (N): CB 37.700 37.700 36.739 0.961 RESID 14 (N): H 8.800 8.800 7.615 1.185 RESID 15 (L): N 115.800 115.800 120.944 -5.144 RESID 15 (L): HA 4.990 4.990 4.458 0.532 RESID 15 (L): CA 55.600 55.600 52.873 2.727 RESID 15 (L): CB 41.600 41.600 42.947 -1.347 RESID 15 (L): H 7.150 7.150 7.351 -0.201 RESID 16 (P): HA 4.070 4.070 4.634 -0.564 RESID 16 (P): C 171.500 171.500 177.576 -6.076 RESID 16 (P): CA 62.500 62.500 61.839 0.661 RESID 16 (P): CB 32.000 32.000 32.887 -0.887 RESID 17 (S): N 115.200 115.200 115.694 -0.494 RESID 17 (S): HA 4.300 4.300 4.303 -0.003 RESID 17 (S): C 174.200 174.200 174.881 -0.681 RESID 17 (S): CA 58.200 58.200 57.929 0.271 RESID 17 (S): CB 63.900 63.900 62.030 1.870 RESID 17 (S): H 8.470 8.470 8.461 0.009 RESID 18 (H): N 120.800 120.800 122.075 -1.275 RESID 18 (H): HA 4.550 4.550 4.457 0.093 RESID 18 (H): C 175.100 175.100 174.858 0.242 RESID 18 (H): CA 55.500 55.500 57.508 -2.008 RESID 18 (H): CB 29.300 29.300 30.459 -1.159 RESID 18 (H): H 8.540 8.540 8.261 0.279 RESID 19 (V): N 115.700 115.700 115.569 0.131 RESID 19 (V): HA 4.260 4.260 4.441 -0.181 RESID 19 (V): C 174.000 174.000 174.816 -0.816 RESID 19 (V): CA 61.900 61.900 60.382 1.518 RESID 19 (V): CB 32.600 32.600 34.528 -1.928 RESID 19 (V): H 6.650 6.650 7.299 -0.649 RESID 20 (S): N 118.800 118.800 120.000 -1.200 RESID 20 (S): HA 4.710 4.710 4.782 -0.072 RESID 20 (S): C 175.900 175.900 175.549 0.351 RESID 20 (S): CA 55.800 55.800 56.680 -0.880 RESID 20 (S): CB 66.600 66.600 64.718 1.882 RESID 20 (S): H 8.930 8.930 8.257 0.673 RESID 21 (S): N 117.100 117.100 116.050 1.050 RESID 21 (S): HA 3.880 3.880 4.133 -0.253 RESID 21 (S): C 176.200 176.200 176.283 -0.083 RESID 21 (S): CA 62.300 62.300 60.893 1.407 RESID 21 (S): CB 66.800 66.800 62.776 4.024 RESID 21 (S): H 9.080 9.080 8.831 0.249 RESID 22 (R): N 121.200 121.200 122.958 -1.758 RESID 22 (R): HA 3.990 3.990 4.115 -0.125 RESID 22 (R): C 177.900 177.900 178.244 -0.344 RESID 22 (R): CA 58.700 58.700 58.760 -0.060 RESID 22 (R): CB 29.600 29.600 29.642 -0.042 RESID 22 (R): H 7.940 7.940 7.758 0.182 RESID 23 (D): N 118.800 118.800 119.081 -0.281 RESID 23 (D): HA 4.390 4.390 4.530 -0.140 RESID 23 (D): C 179.200 179.200 178.378 0.822 RESID 23 (D): CA 57.300 57.300 56.833 0.467 RESID 23 (D): CB 41.000 41.000 40.546 0.454 RESID 23 (D): H 7.480 7.480 7.658 -0.178 RESID 24 (V): N 119.500 119.500 119.961 -0.461 RESID 24 (V): HA 3.370 3.370 3.735 -0.365 RESID 24 (V): C 177.500 177.500 177.462 0.038 RESID 24 (V): CA 66.900 66.900 66.951 -0.051 RESID 24 (V): CB 31.400 31.400 31.744 -0.344 RESID 24 (V): H 7.450 7.450 8.158 -0.708 RESID 25 (E): N 121.400 121.400 120.480 0.920 RESID 25 (E): HA 3.570 3.570 3.974 -0.404 RESID 25 (E): C 178.400 178.400 178.685 -0.285 RESID 25 (E): CA 60.600 60.600 60.129 0.471 RESID 25 (E): CB 29.600 29.600 29.347 0.253 RESID 25 (E): H 8.580 8.580 7.918 0.662 RESID 26 (N): N 114.800 114.800 117.621 -2.821 RESID 26 (N): HA 4.320 4.320 4.434 -0.114 RESID 26 (N): C 177.400 177.400 178.078 -0.678 RESID 26 (N): CA 55.900 55.900 56.460 -0.560 RESID 26 (N): CB 37.900 37.900 38.450 -0.550 RESID 26 (N): H 8.180 8.180 7.907 0.273 RESID 27 (E): N 118.900 118.900 120.593 -1.693 RESID 27 (E): HA 4.140 4.140 4.138 0.002 RESID 27 (E): C 176.400 176.400 179.087 -2.687 RESID 27 (E): CA 57.400 57.400 59.037 -1.637 RESID 27 (E): CB 29.400 29.400 29.648 -0.248 RESID 27 (E): H 7.340 7.340 8.245 -0.905 RESID 28 (F): N 114.100 114.100 118.493 -4.393 RESID 28 (F): HA 4.550 4.550 4.493 0.057 RESID 28 (F): C 176.300 176.300 178.417 -2.117 RESID 28 (F): CA 60.000 60.000 60.788 -0.788 RESID 28 (F): CB 40.800 40.800 39.200 1.600 RESID 28 (F): H 7.660 7.660 8.404 -0.744 RESID 29 (R): N 121.700 121.700 119.327 2.373 RESID 29 (R): HA 4.410 4.410 4.134 0.276 RESID 29 (R): C 177.100 177.100 177.192 -0.092 RESID 29 (R): CA 58.200 58.200 58.915 -0.715 RESID 29 (R): CB 29.300 29.300 30.239 -0.939 RESID 29 (R): H 8.120 8.120 8.210 -0.090 RESID 30 (K): N 117.200 117.200 117.099 0.101 RESID 30 (K): HA 3.830 3.830 4.194 -0.364 RESID 30 (K): C 177.100 177.100 178.563 -1.463 RESID 30 (K): CA 57.800 57.800 58.013 -0.213 RESID 30 (K): CB 31.100 31.100 31.900 -0.800 RESID 30 (K): H 7.630 7.630 7.745 -0.115 RESID 31 (Y): N 117.100 117.100 120.085 -2.985 RESID 31 (Y): HA 4.150 4.150 4.380 -0.230 RESID 31 (Y): C 174.400 174.400 177.082 -2.682 RESID 31 (Y): CA 59.900 59.900 60.651 -0.751 RESID 31 (Y): CB 37.900 37.900 39.505 -1.605 RESID 31 (Y): H 7.410 7.410 8.104 -0.694 RESID 32 (G): N 104.100 104.100 103.715 0.385 RESID 32 (G): C 177.000 177.000 172.734 4.266 RESID 32 (G): CA 44.500 44.500 45.107 -0.607 RESID 32 (G): H 7.240 7.240 7.890 -0.650 RESID 33 (N): N 115.300 115.300 122.101 -6.801 RESID 33 (N): HA 4.440 4.440 4.728 -0.288 RESID 33 (N): C 175.500 175.500 174.481 1.019 RESID 33 (N): CA 54.300 54.300 53.664 0.635 RESID 33 (N): CB 38.400 38.400 38.117 0.283 RESID 33 (N): H 8.460 8.460 8.777 -0.317 RESID 34 (I): N 126.700 126.700 123.365 3.335 RESID 34 (I): HA 3.790 3.790 3.136 0.654 RESID 34 (I): C 175.600 175.600 175.395 0.205 RESID 34 (I): CA 61.300 61.300 61.135 0.166 RESID 34 (I): CB 40.000 40.000 37.981 2.018 RESID 34 (I): H 8.050 8.050 7.829 0.221 RESID 35 (L): N 127.400 127.400 128.815 -1.415 RESID 35 (L): HA 4.160 4.160 4.392 -0.232 RESID 35 (L): C 177.200 177.200 176.497 0.703 RESID 35 (L): CA 55.500 55.500 55.429 0.071 RESID 35 (L): CB 42.700 42.700 42.742 -0.042 RESID 35 (L): H 8.780 8.780 8.862 -0.082 RESID 36 (K): N 117.000 117.000 118.304 -1.304 RESID 36 (K): HA 4.240 4.240 4.570 -0.330 RESID 36 (K): C 173.600 173.600 173.961 -0.361 RESID 36 (K): CA 55.900 55.900 55.136 0.764 RESID 36 (K): CB 36.600 36.600 36.628 -0.028 RESID 36 (K): H 7.110 7.110 7.479 -0.369 RESID 37 (C): N 125.400 125.400 119.249 6.151 RESID 37 (C): HA 4.700 4.700 5.681 -0.981 RESID 37 (C): C 171.600 171.600 173.096 -1.496 RESID 37 (C): CA 57.900 57.900 56.721 1.179 RESID 37 (C): CB 27.100 27.100 31.973 -4.873 RESID 37 (C): H 8.610 8.610 8.459 0.151 RESID 38 (D): N 128.200 128.200 120.098 8.102 RESID 38 (D): HA 4.950 4.950 4.891 0.059 RESID 38 (D): C 174.300 174.300 173.777 0.523 RESID 38 (D): CA 53.200 53.200 53.917 -0.717 RESID 38 (D): CB 44.300 44.300 44.796 -0.496 RESID 38 (D): H 8.290 8.290 8.790 -0.500 RESID 39 (V): N 123.500 123.500 117.276 6.224 RESID 39 (V): HA 4.300 4.300 5.234 -0.934 RESID 39 (V): C 175.000 175.000 174.775 0.225 RESID 39 (V): CA 61.700 61.700 60.496 1.204 RESID 39 (V): CB 33.100 33.100 33.936 -0.836 RESID 39 (V): H 8.380 8.380 8.409 -0.029 RESID 40 (K): N 129.100 129.100 126.205 2.895 RESID 40 (K): HA 4.320 4.320 4.720 -0.400 RESID 40 (K): C 173.700 173.700 175.287 -1.587 RESID 40 (K): CA 53.900 53.900 55.779 -1.879 RESID 40 (K): CB 35.500 35.500 34.867 0.633 RESID 40 (K): H 8.680 8.680 9.206 -0.526 RESID 41 (K): N 117.300 117.300 120.811 -3.511 RESID 41 (K): HA 4.980 4.980 5.588 -0.608 RESID 41 (K): C 177.800 177.800 175.493 2.307 RESID 41 (K): CA 54.600 54.600 54.640 -0.040 RESID 41 (K): CB 35.000 35.000 35.810 -0.810 RESID 41 (K): H 7.900 7.900 8.336 -0.436 RESID 42 (T): N 113.200 113.200 111.390 1.810 RESID 42 (T): HA 4.680 4.680 4.724 -0.044 RESID 42 (T): C 176.900 176.900 176.125 0.775 RESID 42 (T): CA 60.200 60.200 60.713 -0.513 RESID 42 (T): CB 71.600 71.600 70.544 1.056 RESID 42 (T): H 8.730 8.730 8.368 0.362 RESID 43 (V): N 120.000 120.000 120.698 -0.698 RESID 43 (V): HA 3.920 3.920 3.939 -0.019 RESID 43 (V): C 177.000 177.000 176.892 0.108 RESID 43 (V): CA 64.700 64.700 64.592 0.108 RESID 43 (V): CB 31.800 31.800 31.596 0.204 RESID 43 (V): H 8.730 8.730 8.638 0.092 RESID 44 (S): N 113.400 113.400 114.879 -1.479 RESID 44 (S): HA 4.360 4.360 4.402 -0.042 RESID 44 (S): C 174.800 174.800 175.627 -0.827 RESID 44 (S): CA 58.400 58.400 58.918 -0.518 RESID 44 (S): CB 63.500 63.500 63.567 -0.067 RESID 44 (S): H 7.760 7.760 7.994 -0.234 RESID 45 (G): N 110.200 110.200 108.796 1.404 RESID 45 (G): C 173.500 173.500 174.111 -0.611 RESID 45 (G): CA 45.300 45.300 45.557 -0.257 RESID 45 (G): H 7.820 7.820 7.990 -0.170 RESID 46 (A): N 123.900 123.900 123.696 0.204 RESID 46 (A): HA 4.390 4.390 4.187 0.203 RESID 46 (A): C 176.100 176.100 176.075 0.025 RESID 46 (A): CA 51.900 51.900 52.095 -0.195 RESID 46 (A): CB 19.800 19.800 19.514 0.286 RESID 46 (A): H 7.440 7.440 7.912 -0.472 RESID 47 (A): N 123.100 123.100 124.672 -1.572 RESID 47 (A): HA 5.200 5.200 5.315 -0.115 RESID 47 (A): C 176.100 176.100 175.542 0.558 RESID 47 (A): CA 50.900 50.900 50.217 0.683 RESID 47 (A): CB 21.900 21.900 22.083 -0.183 RESID 47 (A): H 8.350 8.350 8.120 0.230 RESID 48 (F): N 118.700 118.700 116.743 1.957 RESID 48 (F): HA 5.030 5.030 5.104 -0.074 RESID 48 (F): C 171.600 171.600 174.070 -2.470 RESID 48 (F): CA 55.700 55.700 57.044 -1.344 RESID 48 (F): CB 41.200 41.200 43.737 -2.537 RESID 48 (F): H 8.550 8.550 9.083 -0.533 RESID 49 (A): N 120.400 120.400 124.607 -4.207 RESID 49 (A): HA 5.330 5.330 5.030 0.300 RESID 49 (A): C 175.500 175.500 175.500 0.000 RESID 49 (A): CA 49.300 49.300 50.429 -1.129 RESID 49 (A): CB 23.700 23.700 21.093 2.607 RESID 49 (A): H 9.240 9.240 8.448 0.792 RESID 50 (F): N 115.000 115.000 120.635 -5.635 RESID 50 (F): HA 5.600 5.600 5.618 -0.018 RESID 50 (F): C 176.000 176.000 174.202 1.798 RESID 50 (F): CA 56.500 56.500 56.701 -0.201 RESID 50 (F): CB 42.200 42.200 43.576 -1.376 RESID 50 (F): H 7.920 7.920 8.686 -0.766 RESID 51 (I): N 123.000 123.000 120.347 2.653 RESID 51 (I): HA 4.450 4.450 4.827 -0.377 RESID 51 (I): C 173.700 173.700 174.080 -0.380 RESID 51 (I): CA 60.200 60.200 60.283 -0.083 RESID 51 (I): CB 40.700 40.700 42.351 -1.651 RESID 51 (I): H 8.490 8.490 9.053 -0.563 RESID 52 (E): N 126.600 126.600 124.331 2.269 RESID 52 (E): HA 4.770 4.770 5.079 -0.309 RESID 52 (E): C 175.300 175.300 174.843 0.457 RESID 52 (E): CA 54.700 54.700 54.691 0.009 RESID 52 (E): CB 31.500 31.500 33.342 -1.842 RESID 52 (E): H 8.610 8.610 9.077 -0.467 RESID 53 (F): N 126.100 126.100 123.927 2.173 RESID 53 (F): HA 4.800 4.800 5.350 -0.550 RESID 53 (F): C 175.400 175.400 175.587 -0.187 RESID 53 (F): CA 58.200 58.200 57.036 1.164 RESID 53 (F): CB 40.900 40.900 43.536 -2.636 RESID 53 (F): H 8.800 8.800 9.124 -0.324 RESID 54 (E): N 120.700 120.700 122.808 -2.108 RESID 54 (E): HA 3.930 3.930 4.299 -0.369 RESID 54 (E): C 175.300 175.300 176.838 -1.538 RESID 54 (E): CA 59.100 59.100 57.958 1.143 RESID 54 (E): CB 30.800 30.800 30.269 0.531 RESID 54 (E): H 8.160 8.160 8.488 -0.328 RESID 55 (D): N 117.900 117.900 121.849 -3.949 RESID 55 (D): HA 4.920 4.920 4.906 0.014 RESID 55 (D): C 176.400 176.400 175.483 0.917 RESID 55 (D): CA 52.400 52.400 52.790 -0.390 RESID 55 (D): CB 44.400 44.400 39.996 4.404 RESID 55 (D): H 8.740 8.740 8.041 0.699 RESID 56 (A): N 128.900 128.900 123.868 5.032 RESID 56 (A): HA 3.830 3.830 2.799 1.031 RESID 56 (A): C 179.800 179.800 178.066 1.734 RESID 56 (A): CA 55.200 55.200 54.939 0.261 RESID 56 (A): CB 18.900 18.900 18.172 0.728 RESID 56 (A): H 8.800 8.800 7.647 1.153 RESID 57 (R): N 119.200 119.200 116.694 2.506 RESID 57 (R): HA 3.890 3.890 4.201 -0.311 RESID 57 (R): C 178.000 178.000 175.866 2.134 RESID 57 (R): CA 58.900 58.900 57.170 1.730 RESID 57 (R): CB 29.300 29.300 28.692 0.608 RESID 57 (R): H 8.950 8.950 7.898 1.052 RESID 58 (D): N 120.900 120.900 120.650 0.250 RESID 58 (D): HA 4.090 4.090 4.706 -0.616 RESID 58 (D): C 176.700 176.700 177.033 -0.333 RESID 58 (D): CA 56.500 56.500 55.584 0.916 RESID 58 (D): CB 39.900 39.900 42.191 -2.291 RESID 58 (D): H 7.020 7.020 7.604 -0.584 RESID 59 (A): N 119.700 119.700 122.980 -3.280 RESID 59 (A): HA 3.080 3.080 4.503 -1.423 RESID 59 (A): C 178.100 178.100 179.096 -0.996 RESID 59 (A): CA 54.300 54.300 54.206 0.094 RESID 59 (A): CB 18.400 18.400 18.539 -0.139 RESID 59 (A): H 6.440 6.440 8.072 -1.632 RESID 60 (A): N 117.600 117.600 121.830 -4.230 RESID 60 (A): HA 3.830 3.830 4.109 -0.279 RESID 60 (A): C 180.900 180.900 179.267 1.633 RESID 60 (A): CA 54.900 54.900 55.539 -0.639 RESID 60 (A): CB 17.700 17.700 18.260 -0.560 RESID 60 (A): H 7.330 7.330 8.093 -0.763 RESID 61 (D): N 120.100 120.100 119.018 1.082 RESID 61 (D): HA 4.210 4.210 4.375 -0.165 RESID 61 (D): C 176.700 176.700 178.175 -1.475 RESID 61 (D): CA 57.100 57.100 57.116 -0.016 RESID 61 (D): CB 40.100 40.100 40.279 -0.179 RESID 61 (D): H 7.590 7.590 7.984 -0.394 RESID 62 (A): N 122.200 122.200 121.499 0.701 RESID 62 (A): HA 2.420 2.420 3.991 -1.571 RESID 62 (A): C 179.300 179.300 179.243 0.057 RESID 62 (A): CA 54.600 54.600 54.337 0.263 RESID 62 (A): CB 19.100 19.100 18.185 0.915 RESID 62 (A): H 7.440 7.440 7.883 -0.443 RESID 63 (I): N 116.700 116.700 117.941 -1.241 RESID 63 (I): HA 3.240 3.240 4.111 -0.871 RESID 63 (I): C 177.800 177.800 178.308 -0.508 RESID 63 (I): CA 65.600 65.600 63.328 2.272 RESID 63 (I): CB 38.900 38.900 38.086 0.815 RESID 63 (I): H 7.540 7.540 7.793 -0.253 RESID 64 (K): N 117.400 117.400 119.748 -2.348 RESID 64 (K): HA 3.900 3.900 4.196 -0.296 RESID 64 (K): C 178.900 178.900 178.718 0.182 RESID 64 (K): CA 58.800 58.800 57.915 0.885 RESID 64 (K): CB 32.600 32.600 31.257 1.343 RESID 64 (K): H 7.490 7.490 8.419 -0.929 RESID 65 (E): N 113.800 113.800 118.632 -4.832 RESID 65 (E): HA 4.160 4.160 4.280 -0.120 RESID 65 (E): C 178.300 178.300 177.088 1.212 RESID 65 (E): CA 58.300 58.300 58.066 0.234 RESID 65 (E): CB 30.700 30.700 28.922 1.778 RESID 65 (E): H 7.960 7.960 8.056 -0.096 RESID 66 (K): N 114.700 114.700 118.424 -3.724 RESID 66 (K): HA 4.470 4.470 4.692 -0.222 RESID 66 (K): C 177.500 177.500 175.816 1.684 RESID 66 (K): CA 54.400 54.400 54.794 -0.394 RESID 66 (K): CB 33.000 33.000 32.614 0.386 RESID 66 (K): H 8.050 8.050 7.884 0.166 RESID 67 (D): N 118.800 118.800 120.774 -1.974 RESID 67 (D): HA 4.220 4.220 4.547 -0.327 RESID 67 (D): C 177.700 177.700 177.457 0.243 RESID 67 (D): CA 58.400 58.400 54.108 4.292 RESID 67 (D): CB 41.400 41.400 41.275 0.125 RESID 67 (D): H 7.620 7.620 7.533 0.087 RESID 68 (G): N 115.600 115.600 107.474 8.126 RESID 68 (G): C 173.800 173.800 174.550 -0.750 RESID 68 (G): CA 45.900 45.900 44.738 1.162 RESID 68 (G): H 8.470 8.470 8.543 -0.073 RESID 69 (C): N 119.200 119.200 120.675 -1.475 RESID 69 (C): HA 4.160 4.160 4.804 -0.644 RESID 69 (C): C 172.600 172.600 174.113 -1.513 RESID 69 (C): CA 58.000 58.000 57.770 0.230 RESID 69 (C): CB 28.700 28.700 29.619 -0.918 RESID 69 (C): H 7.890 7.890 8.263 -0.373 RESID 70 (D): N 122.200 122.200 122.239 -0.039 RESID 70 (D): HA 4.830 4.830 4.646 0.184 RESID 70 (D): C 176.400 176.400 174.621 1.779 RESID 70 (D): CA 54.700 54.700 53.893 0.807 RESID 70 (D): CB 42.700 42.700 44.558 -1.858 RESID 70 (D): H 8.360 8.360 8.751 -0.391 RESID 71 (F): N 127.600 127.600 119.124 8.476 RESID 71 (F): HA 4.600 4.600 4.981 -0.381 RESID 71 (F): C 173.600 173.600 175.567 -1.967 RESID 71 (F): CA 56.800 56.800 57.276 -0.476 RESID 71 (F): CB 40.700 40.700 41.707 -1.007 RESID 71 (F): H 9.390 9.390 7.517 1.873 RESID 72 (E): N 123.900 123.900 118.734 5.166 RESID 72 (E): HA 3.540 3.540 4.061 -0.521 RESID 72 (E): C 175.500 175.500 175.771 -0.271 RESID 72 (E): CA 56.700 56.700 58.147 -1.447 RESID 72 (E): CB 27.300 27.300 28.588 -1.288 RESID 72 (E): H 8.940 8.940 9.253 -0.313 RESID 73 (G): N 105.200 105.200 105.648 -0.448 RESID 73 (G): C 174.100 174.100 174.477 -0.377 RESID 73 (G): CA 45.600 45.600 45.223 0.377 RESID 73 (G): H 8.350 8.350 8.089 0.261 RESID 74 (N): N 121.000 121.000 120.291 0.709 RESID 74 (N): HA 4.760 4.760 4.659 0.101 RESID 74 (N): C 174.000 174.000 173.717 0.283 RESID 74 (N): CA 50.900 50.900 53.119 -2.219 RESID 74 (N): CB 39.700 39.700 39.096 0.604 RESID 74 (N): H 7.740 7.740 8.283 -0.543 RESID 75 (K): N 121.400 121.400 119.449 1.951 RESID 75 (K): HA 4.470 4.470 4.838 -0.368 RESID 75 (K): C 176.900 176.900 175.064 1.836 RESID 75 (K): CA 55.300 55.300 55.544 -0.244 RESID 75 (K): CB 31.900 31.900 34.743 -2.843 RESID 75 (K): H 8.380 8.380 8.221 0.159 RESID 76 (L): N 127.400 127.400 123.331 4.069 RESID 76 (L): HA 4.430 4.430 4.654 -0.224 RESID 76 (L): C 177.600 177.600 174.207 3.393 RESID 76 (L): CA 55.300 55.300 55.023 0.277 RESID 76 (L): CB 43.100 43.100 46.526 -3.426 RESID 76 (L): H 8.950 8.950 8.756 0.194 RESID 77 (R): N 121.800 121.800 126.227 -4.427 RESID 77 (R): HA 4.900 4.900 4.725 0.175 RESID 77 (R): C 174.700 174.700 174.687 0.013 RESID 77 (R): CA 54.000 54.000 54.566 -0.566 RESID 77 (R): CB 32.300 32.300 31.472 0.828 RESID 77 (R): H 7.530 7.530 8.601 -1.071 RESID 78 (V): N 127.000 127.000 125.909 1.091 RESID 78 (V): HA 5.280 5.280 4.144 1.136 RESID 78 (V): C 174.200 174.200 175.859 -1.659 RESID 78 (V): CA 61.200 61.200 63.908 -2.708 RESID 78 (V): CB 33.400 33.400 31.896 1.504 RESID 78 (V): H 9.660 9.660 8.531 1.129 RESID 79 (E): N 121.900 121.900 128.689 -6.789 RESID 79 (E): HA 4.710 4.710 4.608 0.102 RESID 79 (E): C 174.600 174.600 173.820 0.780 RESID 79 (E): CA 53.900 53.900 55.521 -1.621 RESID 79 (E): CB 34.400 34.400 34.393 0.007 RESID 79 (E): H 8.980 8.980 8.680 0.300 RESID 80 (V): N 121.300 121.300 123.413 -2.113 RESID 80 (V): HA 4.370 4.370 4.431 -0.061 RESID 80 (V): CA 61.000 61.000 58.310 2.689 RESID 80 (V): CB 32.100 32.100 33.648 -1.548 RESID 80 (V): H 8.410 8.410 8.482 -0.072 RESID 81 (P): HA 4.260 4.260 4.676 -0.416 RESID 81 (P): C 176.100 176.100 176.167 -0.067 RESID 81 (P): CA 63.100 63.100 63.014 0.086 RESID 81 (P): CB 32.100 32.100 29.591 2.509 RESID 82 (F): N 122.200 122.200 121.048 1.152 RESID 82 (F): HA 4.290 4.290 4.526 -0.236 RESID 82 (F): C 175.300 175.300 176.053 -0.753 RESID 82 (F): CA 58.100 58.100 55.813 2.287 RESID 82 (F): CB 39.400 39.400 38.979 0.421 RESID 82 (F): H 8.150 8.150 8.158 -0.008 RESID 83 (N): N 120.800 120.800 114.955 5.845 RESID 83 (N): HA 4.440 4.440 4.444 -0.004 RESID 83 (N): C 174.100 174.100 174.859 -0.759 RESID 83 (N): CA 52.700 52.700 53.414 -0.714 RESID 83 (N): CB 38.700 38.700 38.064 0.636 RESID 83 (N): H 8.110 8.110 8.388 -0.278 RESID 84 (A): N 123.700 123.700 120.583 3.117 RESID 84 (A): HA 4.080 4.080 4.103 -0.023 RESID 84 (A): C 177.100 177.100 176.570 0.530 RESID 84 (A): CA 52.400 52.400 53.024 -0.624 RESID 84 (A): CB 19.100 19.100 19.372 -0.272 RESID 84 (A): H 8.020 8.020 8.288 -0.268 RESID 85 (R): N 120.200 120.200 121.956 -1.756 RESID 85 (R): HA 4.150 4.150 4.556 -0.406 RESID 85 (R): C 175.200 175.200 175.480 -0.280 RESID 85 (R): CA 56.000 56.000 55.340 0.660 RESID 85 (R): CB 30.800 30.800 30.256 0.544 RESID 85 (R): H 8.040 8.040 8.519 -0.479 N HA C CA CB H RESID 1 (M): -0.647 -0.434 0.873 -0.084 -0.029 0.113 RESID 2 (V): 0.726 -0.162 0.567 -1.406 1.631 0.029 RESID 3 (I): 0.316 -0.304 1.203 0.495 -2.885 0.525 RESID 4 (R): 3.560 -0.402 -0.334 -0.280 -0.202 -0.069 RESID 5 (E): 2.572 -0.420 1.266 1.015 -1.024 0.579 RESID 6 (S): 0.330 -0.257 0.076 0.546 0.079 -0.075 RESID 7 (V): -6.393 0.109 0.273 0.282 1.781 -0.600 RESID 8 (S): -4.874 -0.354 -1.882 -0.312 -0.119 0.535 RESID 9 (R): -0.430 -0.025 -0.262 -0.808 -2.280 -1.120 RESID 10 (I): -4.864 0.513 -1.075 -0.691 -0.428 -0.124 RESID 11 (Y): -2.887 -0.290 -0.007 0.245 -1.860 -0.134 RESID 12 (V): 1.700 0.337 -0.405 -0.482 -0.672 0.438 RESID 13 (G): 0.390 ----- -0.687 -0.685 ----- 0.870 RESID 14 (N): -2.577 0.411 1.202 -0.200 0.961 1.185 RESID 15 (L): -5.144 0.532 ----- 2.727 -1.347 -0.201 RESID 16 (P): ----- -0.564 -6.076 0.661 -0.887 ----- RESID 17 (S): -0.494 -0.003 -0.681 0.271 1.870 0.009 RESID 18 (H): -1.275 0.093 0.242 -2.008 -1.159 0.279 RESID 19 (V): 0.131 -0.181 -0.816 1.518 -1.928 -0.649 RESID 20 (S): -1.200 -0.072 0.351 -0.880 1.882 0.673 RESID 21 (S): 1.050 -0.253 -0.083 1.407 4.024 0.249 RESID 22 (R): -1.758 -0.125 -0.344 -0.060 -0.042 0.182 RESID 23 (D): -0.281 -0.140 0.822 0.467 0.454 -0.178 RESID 24 (V): -0.461 -0.365 0.038 -0.051 -0.344 -0.708 RESID 25 (E): 0.920 -0.404 -0.285 0.471 0.253 0.662 RESID 26 (N): -2.821 -0.114 -0.678 -0.560 -0.550 0.273 RESID 27 (E): -1.693 0.002 -2.687 -1.637 -0.248 -0.905 RESID 28 (F): -4.393 0.057 -2.117 -0.788 1.600 -0.744 RESID 29 (R): 2.373 0.276 -0.092 -0.715 -0.939 -0.090 RESID 30 (K): 0.101 -0.364 -1.463 -0.213 -0.800 -0.115 RESID 31 (Y): -2.985 -0.230 -2.682 -0.751 -1.605 -0.694 RESID 32 (G): 0.385 ----- 4.266 -0.607 ----- -0.650 RESID 33 (N): -6.801 -0.288 1.019 0.635 0.283 -0.317 RESID 34 (I): 3.335 0.654 0.205 0.166 2.018 0.221 RESID 35 (L): -1.415 -0.232 0.703 0.071 -0.042 -0.082 RESID 36 (K): -1.304 -0.330 -0.361 0.764 -0.028 -0.369 RESID 37 (C): 6.151 -0.981 -1.496 1.179 -4.873 0.151 RESID 38 (D): 8.102 0.059 0.523 -0.717 -0.496 -0.500 RESID 39 (V): 6.224 -0.934 0.225 1.204 -0.836 -0.029 RESID 40 (K): 2.895 -0.400 -1.587 -1.879 0.633 -0.526 RESID 41 (K): -3.511 -0.608 2.307 -0.040 -0.810 -0.436 RESID 42 (T): 1.810 -0.044 0.775 -0.513 1.056 0.362 RESID 43 (V): -0.698 -0.019 0.108 0.108 0.204 0.092 RESID 44 (S): -1.479 -0.042 -0.827 -0.518 -0.067 -0.234 RESID 45 (G): 1.404 ----- -0.611 -0.257 ----- -0.170 RESID 46 (A): 0.204 0.203 0.025 -0.195 0.286 -0.472 RESID 47 (A): -1.572 -0.115 0.558 0.683 -0.183 0.230 RESID 48 (F): 1.957 -0.074 -2.470 -1.344 -2.537 -0.533 RESID 49 (A): -4.207 0.300 0.000 -1.129 2.607 0.792 RESID 50 (F): -5.635 -0.018 1.798 -0.201 -1.376 -0.766 RESID 51 (I): 2.653 -0.377 -0.380 -0.083 -1.651 -0.563 RESID 52 (E): 2.269 -0.309 0.457 0.009 -1.842 -0.467 RESID 53 (F): 2.173 -0.550 -0.187 1.164 -2.636 -0.324 RESID 54 (E): -2.108 -0.369 -1.538 1.143 0.531 -0.328 RESID 55 (D): -3.949 0.014 0.917 -0.390 4.404 0.699 RESID 56 (A): 5.032 1.031 1.734 0.261 0.728 1.153 RESID 57 (R): 2.506 -0.311 2.134 1.730 0.608 1.052 RESID 58 (D): 0.250 -0.616 -0.333 0.916 -2.291 -0.584 RESID 59 (A): -3.280 -1.423 -0.996 0.094 -0.139 -1.632 RESID 60 (A): -4.230 -0.279 1.633 -0.639 -0.560 -0.763 RESID 61 (D): 1.082 -0.165 -1.475 -0.016 -0.179 -0.394 RESID 62 (A): 0.701 -1.571 0.057 0.263 0.915 -0.443 RESID 63 (I): -1.241 -0.871 -0.508 2.272 0.815 -0.253 RESID 64 (K): -2.348 -0.296 0.182 0.885 1.343 -0.929 RESID 65 (E): -4.832 -0.120 1.212 0.234 1.778 -0.096 RESID 66 (K): -3.724 -0.222 1.684 -0.394 0.386 0.166 RESID 67 (D): -1.974 -0.327 0.243 4.292 0.125 0.087 RESID 68 (G): 8.126 ----- -0.750 1.162 ----- -0.073 RESID 69 (C): -1.475 -0.644 -1.513 0.230 -0.918 -0.373 RESID 70 (D): -0.039 0.184 1.779 0.807 -1.858 -0.391 RESID 71 (F): 8.476 -0.381 -1.967 -0.476 -1.007 1.873 RESID 72 (E): 5.166 -0.521 -0.271 -1.447 -1.288 -0.313 RESID 73 (G): -0.448 ----- -0.377 0.377 ----- 0.261 RESID 74 (N): 0.709 0.101 0.283 -2.219 0.604 -0.543 RESID 75 (K): 1.951 -0.368 1.836 -0.244 -2.843 0.159 RESID 76 (L): 4.069 -0.224 3.393 0.277 -3.426 0.194 RESID 77 (R): -4.427 0.175 0.013 -0.566 0.828 -1.071 RESID 78 (V): 1.091 1.136 -1.659 -2.708 1.504 1.129 RESID 79 (E): -6.789 0.102 0.780 -1.621 0.007 0.300 RESID 80 (V): -2.113 -0.061 ----- 2.689 -1.548 -0.072 RESID 81 (P): ----- -0.416 -0.067 0.086 2.509 ----- RESID 82 (F): 1.152 -0.236 -0.753 2.287 0.421 -0.008 RESID 83 (N): 5.845 -0.004 -0.759 -0.714 0.636 -0.278 RESID 84 (A): 3.117 -0.023 0.530 -0.624 -0.272 -0.268 RESID 85 (R): -1.756 -0.406 -0.280 0.660 0.544 -0.479 DATA CS_STAT_INFO N RMS: 3.382 ppm Count: 83 Average Difference: 0.163 +/- 3.398 ppm DATA CS_STAT_INFO HA RMS: 0.447 ppm Count: 91 Average Difference: 0.150 +/- 0.424 ppm DATA CS_STAT_INFO C RMS: 1.402 ppm Count: 84 Average Difference: 0.062 +/- 1.409 ppm DATA CS_STAT_INFO CA RMS: 1.121 ppm Count: 86 Average Difference: -0.036 +/- 1.127 ppm DATA CS_STAT_INFO CB RMS: 1.569 ppm Count: 81 Average Difference: 0.181 +/- 1.568 ppm DATA CS_STAT_INFO HN RMS: 0.583 ppm Count: 83 Average Difference: 0.080 +/- 0.581 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 0 (H): HA 4.590 4.590 4.784 -0.194 RESID 0 (H): C 174.000 174.000 173.979 0.021 RESID 0 (H): CA 55.300 55.300 56.001 -0.701 RESID 0 (H): CB 29.300 29.300 31.529 -2.229 RESID 1 (M): N 122.400 122.400 123.731 -1.331 RESID 1 (M): HA 4.340 4.340 4.424 -0.084 RESID 1 (M): C 175.600 175.600 175.115 0.485 RESID 1 (M): CA 55.600 55.600 54.355 1.244 RESID 1 (M): CB 32.800 32.800 34.279 -1.479 RESID 1 (M): H 8.310 8.310 7.910 0.400 RESID 2 (V): N 123.200 123.200 122.767 0.433 RESID 2 (V): HA 3.960 3.960 4.003 -0.043 RESID 2 (V): C 175.600 175.600 175.849 -0.249 RESID 2 (V): CA 62.300 62.300 62.677 -0.377 RESID 2 (V): CB 32.300 32.300 33.024 -0.724 RESID 2 (V): H 8.180 8.180 8.259 -0.079 RESID 3 (I): N 126.200 126.200 129.483 -3.283 RESID 3 (I): HA 4.050 4.050 4.058 -0.008 RESID 3 (I): C 175.800 175.800 175.718 0.082 RESID 3 (I): CA 60.700 60.700 62.394 -1.694 RESID 3 (I): CB 38.300 38.300 37.151 1.149 RESID 3 (I): H 8.230 8.230 8.481 -0.251 RESID 4 (R): N 126.100 126.100 127.267 -1.167 RESID 4 (R): HA 4.180 4.180 4.480 -0.300 RESID 4 (R): C 175.900 175.900 175.111 0.789 RESID 4 (R): CA 56.000 56.000 55.545 0.455 RESID 4 (R): CB 30.700 30.700 32.114 -1.413 RESID 4 (R): H 8.360 8.360 8.559 -0.199 RESID 5 (E): N 122.200 122.200 121.716 0.484 RESID 5 (E): HA 4.140 4.140 4.025 0.115 RESID 5 (E): C 176.100 176.100 175.470 0.630 RESID 5 (E): CA 56.600 56.600 57.237 -0.637 RESID 5 (E): CB 30.300 30.300 30.103 0.197 RESID 5 (E): H 8.400 8.400 8.699 -0.299 RESID 6 (S): N 116.200 116.200 115.269 0.931 RESID 6 (S): HA 4.350 4.350 4.393 -0.043 RESID 6 (S): C 174.300 174.300 174.782 -0.482 RESID 6 (S): CA 58.200 58.200 58.094 0.106 RESID 6 (S): CB 63.800 63.800 64.091 -0.291 RESID 6 (S): H 8.270 8.270 8.175 0.095 RESID 7 (V): N 119.800 119.800 118.999 0.801 RESID 7 (V): HA 4.300 4.300 3.954 0.346 RESID 7 (V): C 175.500 175.500 175.320 0.180 RESID 7 (V): CA 61.700 61.700 63.071 -1.371 RESID 7 (V): CB 32.800 32.800 30.241 2.559 RESID 7 (V): H 7.840 7.840 8.277 -0.437 RESID 8 (S): N 117.800 117.800 116.382 1.418 RESID 8 (S): HA 4.240 4.240 4.336 -0.096 RESID 8 (S): C 172.500 172.500 173.681 -1.181 RESID 8 (S): CA 58.500 58.500 60.017 -1.517 RESID 8 (S): CB 63.600 63.600 63.830 -0.230 RESID 8 (S): H 8.530 8.530 8.044 0.486 RESID 9 (R): N 123.000 123.000 124.663 -1.663 RESID 9 (R): HA 5.500 5.500 5.266 0.234 RESID 9 (R): C 175.000 175.000 175.019 -0.019 RESID 9 (R): CA 54.300 54.300 55.354 -1.054 RESID 9 (R): CB 33.400 33.400 34.070 -0.670 RESID 9 (R): H 7.350 7.350 8.576 -1.226 RESID 10 (I): N 114.000 114.000 124.724 -10.724 RESID 10 (I): HA 4.820 4.820 4.093 0.727 RESID 10 (I): C 173.000 173.000 174.112 -1.112 RESID 10 (I): CA 59.400 59.400 61.288 -1.888 RESID 10 (I): CB 40.900 40.900 39.650 1.250 RESID 10 (I): H 8.830 8.830 8.840 -0.010 RESID 11 (Y): N 123.400 123.400 126.953 -3.553 RESID 11 (Y): HA 4.930 4.930 5.231 -0.301 RESID 11 (Y): C 173.000 173.000 173.295 -0.295 RESID 11 (Y): CA 56.000 56.000 55.921 0.079 RESID 11 (Y): CB 40.900 40.900 42.443 -1.543 RESID 11 (Y): H 8.690 8.690 7.985 0.705 RESID 12 (V): N 126.300 126.300 126.227 0.073 RESID 12 (V): HA 4.560 4.560 4.760 -0.200 RESID 12 (V): C 174.100 174.100 173.121 0.979 RESID 12 (V): CA 60.200 60.200 60.055 0.145 RESID 12 (V): CB 33.400 33.400 35.953 -2.553 RESID 12 (V): H 8.370 8.370 7.885 0.485 RESID 13 (G): N 113.000 113.000 113.879 -0.879 RESID 13 (G): C 173.100 173.100 173.036 0.064 RESID 13 (G): CA 43.300 43.300 43.662 -0.362 RESID 13 (G): H 9.350 9.350 9.088 0.262 RESID 14 (N): N 113.900 113.900 116.964 -3.064 RESID 14 (N): HA 4.280 4.280 4.045 0.235 RESID 14 (N): C 175.800 175.800 175.118 0.682 RESID 14 (N): CA 53.600 53.600 54.175 -0.575 RESID 14 (N): CB 37.700 37.700 36.910 0.790 RESID 14 (N): H 8.800 8.800 7.913 0.887 RESID 15 (L): N 115.800 115.800 117.298 -1.498 RESID 15 (L): HA 4.990 4.990 4.400 0.590 RESID 15 (L): CA 55.600 55.600 54.315 1.286 RESID 15 (L): CB 41.600 41.600 41.084 0.516 RESID 15 (L): H 7.150 7.150 7.345 -0.195 RESID 16 (P): HA 4.070 4.070 4.506 -0.436 RESID 16 (P): C 171.500 171.500 177.048 -5.548 RESID 16 (P): CA 62.500 62.500 62.965 -0.465 RESID 16 (P): CB 32.000 32.000 31.952 0.048 RESID 17 (S): N 115.200 115.200 116.573 -1.373 RESID 17 (S): HA 4.300 4.300 4.104 0.196 RESID 17 (S): C 174.200 174.200 173.886 0.314 RESID 17 (S): CA 58.200 58.200 59.508 -1.308 RESID 17 (S): CB 63.900 63.900 63.191 0.710 RESID 17 (S): H 8.470 8.470 8.454 0.016 RESID 18 (H): N 120.800 120.800 120.918 -0.118 RESID 18 (H): HA 4.550 4.550 4.789 -0.239 RESID 18 (H): C 175.100 175.100 173.582 1.518 RESID 18 (H): CA 55.500 55.500 55.517 -0.017 RESID 18 (H): CB 29.300 29.300 30.929 -1.629 RESID 18 (H): H 8.540 8.540 8.274 0.266 RESID 19 (V): N 115.700 115.700 122.757 -7.057 RESID 19 (V): HA 4.260 4.260 4.283 -0.023 RESID 19 (V): C 174.000 174.000 175.206 -1.206 RESID 19 (V): CA 61.900 61.900 61.920 -0.021 RESID 19 (V): CB 32.600 32.600 32.259 0.341 RESID 19 (V): H 6.650 6.650 7.895 -1.245 RESID 20 (S): N 118.800 118.800 122.368 -3.568 RESID 20 (S): HA 4.710 4.710 4.677 0.033 RESID 20 (S): C 175.900 175.900 176.039 -0.139 RESID 20 (S): CA 55.800 55.800 57.875 -2.075 RESID 20 (S): CB 66.600 66.600 64.629 1.972 RESID 20 (S): H 8.930 8.930 8.401 0.529 RESID 21 (S): N 117.100 117.100 121.821 -4.721 RESID 21 (S): HA 3.880 3.880 4.152 -0.272 RESID 21 (S): C 176.200 176.200 176.757 -0.557 RESID 21 (S): CA 62.300 62.300 61.094 1.206 RESID 21 (S): CB 66.800 66.800 63.269 3.531 RESID 21 (S): H 9.080 9.080 9.017 0.063 RESID 22 (R): N 121.200 121.200 121.829 -0.629 RESID 22 (R): HA 3.990 3.990 4.149 -0.159 RESID 22 (R): C 177.900 177.900 177.956 -0.056 RESID 22 (R): CA 58.700 58.700 59.007 -0.307 RESID 22 (R): CB 29.600 29.600 29.753 -0.153 RESID 22 (R): H 7.940 7.940 8.545 -0.605 RESID 23 (D): N 118.800 118.800 119.634 -0.834 RESID 23 (D): HA 4.390 4.390 4.479 -0.089 RESID 23 (D): C 179.200 179.200 178.724 0.476 RESID 23 (D): CA 57.300 57.300 57.319 -0.019 RESID 23 (D): CB 41.000 41.000 40.438 0.562 RESID 23 (D): H 7.480 7.480 7.768 -0.288 RESID 24 (V): N 119.500 119.500 119.037 0.463 RESID 24 (V): HA 3.370 3.370 3.719 -0.349 RESID 24 (V): C 177.500 177.500 177.921 -0.421 RESID 24 (V): CA 66.900 66.900 66.311 0.590 RESID 24 (V): CB 31.400 31.400 31.479 -0.079 RESID 24 (V): H 7.450 7.450 7.537 -0.087 RESID 25 (E): N 121.400 121.400 121.084 0.316 RESID 25 (E): HA 3.570 3.570 4.026 -0.456 RESID 25 (E): C 178.400 178.400 178.661 -0.261 RESID 25 (E): CA 60.600 60.600 60.132 0.468 RESID 25 (E): CB 29.600 29.600 29.441 0.159 RESID 25 (E): H 8.580 8.580 8.644 -0.064 RESID 26 (N): N 114.800 114.800 117.462 -2.662 RESID 26 (N): HA 4.320 4.320 4.508 -0.188 RESID 26 (N): C 177.400 177.400 178.018 -0.618 RESID 26 (N): CA 55.900 55.900 55.663 0.237 RESID 26 (N): CB 37.900 37.900 38.619 -0.719 RESID 26 (N): H 8.180 8.180 8.211 -0.031 RESID 27 (E): N 118.900 118.900 120.624 -1.724 RESID 27 (E): HA 4.140 4.140 4.138 0.002 RESID 27 (E): C 176.400 176.400 179.199 -2.799 RESID 27 (E): CA 57.400 57.400 58.872 -1.472 RESID 27 (E): CB 29.400 29.400 29.448 -0.048 RESID 27 (E): H 7.340 7.340 7.785 -0.445 RESID 28 (F): N 114.100 114.100 119.190 -5.090 RESID 28 (F): HA 4.550 4.550 4.736 -0.186 RESID 28 (F): C 176.300 176.300 177.989 -1.689 RESID 28 (F): CA 60.000 60.000 60.645 -0.645 RESID 28 (F): CB 40.800 40.800 39.231 1.569 RESID 28 (F): H 7.660 7.660 8.375 -0.715 RESID 29 (R): N 121.700 121.700 119.817 1.883 RESID 29 (R): HA 4.410 4.410 4.479 -0.069 RESID 29 (R): C 177.100 177.100 178.171 -1.071 RESID 29 (R): CA 58.200 58.200 58.052 0.148 RESID 29 (R): CB 29.300 29.300 29.152 0.148 RESID 29 (R): H 8.120 8.120 8.641 -0.521 RESID 30 (K): N 117.200 117.200 119.936 -2.736 RESID 30 (K): HA 3.830 3.830 4.180 -0.350 RESID 30 (K): C 177.100 177.100 177.334 -0.234 RESID 30 (K): CA 57.800 57.800 58.497 -0.697 RESID 30 (K): CB 31.100 31.100 31.463 -0.363 RESID 30 (K): H 7.630 7.630 8.022 -0.392 RESID 31 (Y): N 117.100 117.100 117.997 -0.897 RESID 31 (Y): HA 4.150 4.150 4.661 -0.511 RESID 31 (Y): C 174.400 174.400 175.514 -1.114 RESID 31 (Y): CA 59.900 59.900 58.071 1.829 RESID 31 (Y): CB 37.900 37.900 39.440 -1.540 RESID 31 (Y): H 7.410 7.410 8.085 -0.675 RESID 32 (G): N 104.100 104.100 105.937 -1.837 RESID 32 (G): C 177.000 177.000 172.306 4.694 RESID 32 (G): CA 44.500 44.500 44.560 -0.060 RESID 32 (G): H 7.240 7.240 7.578 -0.338 RESID 33 (N): N 115.300 115.300 119.917 -4.617 RESID 33 (N): HA 4.440 4.440 4.706 -0.266 RESID 33 (N): C 175.500 175.500 174.110 1.390 RESID 33 (N): CA 54.300 54.300 53.327 0.973 RESID 33 (N): CB 38.400 38.400 38.889 -0.489 RESID 33 (N): H 8.460 8.460 8.673 -0.213 RESID 34 (I): N 126.700 126.700 125.519 1.181 RESID 34 (I): HA 3.790 3.790 3.759 0.031 RESID 34 (I): C 175.600 175.600 175.066 0.534 RESID 34 (I): CA 61.300 61.300 60.353 0.947 RESID 34 (I): CB 40.000 40.000 38.116 1.884 RESID 34 (I): H 8.050 8.050 8.216 -0.166 RESID 35 (L): N 127.400 127.400 129.017 -1.617 RESID 35 (L): HA 4.160 4.160 4.336 -0.176 RESID 35 (L): C 177.200 177.200 176.293 0.907 RESID 35 (L): CA 55.500 55.500 55.791 -0.291 RESID 35 (L): CB 42.700 42.700 42.947 -0.247 RESID 35 (L): H 8.780 8.780 8.895 -0.115 RESID 36 (K): N 117.000 117.000 117.511 -0.511 RESID 36 (K): HA 4.240 4.240 4.521 -0.281 RESID 36 (K): C 173.600 173.600 173.868 -0.268 RESID 36 (K): CA 55.900 55.900 56.243 -0.343 RESID 36 (K): CB 36.600 36.600 35.259 1.341 RESID 36 (K): H 7.110 7.110 7.646 -0.536 RESID 37 (C): N 125.400 125.400 126.109 -0.709 RESID 37 (C): HA 4.700 4.700 5.595 -0.895 RESID 37 (C): C 171.600 171.600 172.778 -1.178 RESID 37 (C): CA 57.900 57.900 57.225 0.675 RESID 37 (C): CB 27.100 27.100 30.014 -2.914 RESID 37 (C): H 8.610 8.610 8.656 -0.046 RESID 38 (D): N 128.200 128.200 127.004 1.196 RESID 38 (D): HA 4.950 4.950 4.953 -0.003 RESID 38 (D): C 174.300 174.300 173.644 0.656 RESID 38 (D): CA 53.200 53.200 54.060 -0.860 RESID 38 (D): CB 44.300 44.300 45.780 -1.480 RESID 38 (D): H 8.290 8.290 8.692 -0.402 RESID 39 (V): N 123.500 123.500 120.388 3.112 RESID 39 (V): HA 4.300 4.300 5.048 -0.748 RESID 39 (V): C 175.000 175.000 174.284 0.716 RESID 39 (V): CA 61.700 61.700 60.376 1.324 RESID 39 (V): CB 33.100 33.100 34.783 -1.683 RESID 39 (V): H 8.380 8.380 8.515 -0.135 RESID 40 (K): N 129.100 129.100 127.631 1.469 RESID 40 (K): HA 4.320 4.320 4.929 -0.610 RESID 40 (K): C 173.700 173.700 174.355 -0.655 RESID 40 (K): CA 53.900 53.900 54.260 -0.360 RESID 40 (K): CB 35.500 35.500 35.822 -0.322 RESID 40 (K): H 8.680 8.680 9.144 -0.464 RESID 41 (K): N 117.300 117.300 120.797 -3.497 RESID 41 (K): HA 4.980 4.980 5.303 -0.323 RESID 41 (K): C 177.800 177.800 175.414 2.386 RESID 41 (K): CA 54.600 54.600 54.729 -0.129 RESID 41 (K): CB 35.000 35.000 35.373 -0.373 RESID 41 (K): H 7.900 7.900 8.383 -0.483 RESID 42 (T): N 113.200 113.200 115.301 -2.101 RESID 42 (T): HA 4.680 4.680 4.772 -0.092 RESID 42 (T): C 176.900 176.900 176.454 0.446 RESID 42 (T): CA 60.200 60.200 60.196 0.004 RESID 42 (T): CB 71.600 71.600 70.027 1.573 RESID 42 (T): H 8.730 8.730 8.486 0.244 RESID 43 (V): N 120.000 120.000 124.023 -4.023 RESID 43 (V): HA 3.920 3.920 4.039 -0.119 RESID 43 (V): C 177.000 177.000 176.548 0.452 RESID 43 (V): CA 64.700 64.700 64.453 0.247 RESID 43 (V): CB 31.800 31.800 31.750 0.050 RESID 43 (V): H 8.730 8.730 8.547 0.183 RESID 44 (S): N 113.400 113.400 115.568 -2.168 RESID 44 (S): HA 4.360 4.360 4.364 -0.004 RESID 44 (S): C 174.800 174.800 175.478 -0.678 RESID 44 (S): CA 58.400 58.400 58.604 -0.204 RESID 44 (S): CB 63.500 63.500 63.493 0.007 RESID 44 (S): H 7.760 7.760 7.958 -0.198 RESID 45 (G): N 110.200 110.200 108.601 1.599 RESID 45 (G): C 173.500 173.500 174.250 -0.750 RESID 45 (G): CA 45.300 45.300 44.716 0.584 RESID 45 (G): H 7.820 7.820 7.864 -0.044 RESID 46 (A): N 123.900 123.900 121.900 2.000 RESID 46 (A): HA 4.390 4.390 4.277 0.113 RESID 46 (A): C 176.100 176.100 175.361 0.739 RESID 46 (A): CA 51.900 51.900 51.730 0.170 RESID 46 (A): CB 19.800 19.800 20.135 -0.335 RESID 46 (A): H 7.440 7.440 7.849 -0.409 RESID 47 (A): N 123.100 123.100 122.390 0.710 RESID 47 (A): HA 5.200 5.200 5.132 0.068 RESID 47 (A): C 176.100 176.100 175.128 0.972 RESID 47 (A): CA 50.900 50.900 50.093 0.807 RESID 47 (A): CB 21.900 21.900 22.445 -0.545 RESID 47 (A): H 8.350 8.350 7.870 0.480 RESID 48 (F): N 118.700 118.700 118.071 0.629 RESID 48 (F): HA 5.030 5.030 5.405 -0.375 RESID 48 (F): C 171.600 171.600 174.045 -2.445 RESID 48 (F): CA 55.700 55.700 56.374 -0.674 RESID 48 (F): CB 41.200 41.200 43.252 -2.052 RESID 48 (F): H 8.550 8.550 8.951 -0.401 RESID 49 (A): N 120.400 120.400 124.414 -4.014 RESID 49 (A): HA 5.330 5.330 5.394 -0.064 RESID 49 (A): C 175.500 175.500 175.552 -0.052 RESID 49 (A): CA 49.300 49.300 50.234 -0.935 RESID 49 (A): CB 23.700 23.700 21.917 1.783 RESID 49 (A): H 9.240 9.240 9.097 0.143 RESID 50 (F): N 115.000 115.000 121.668 -6.668 RESID 50 (F): HA 5.600 5.600 5.544 0.056 RESID 50 (F): C 176.000 176.000 174.319 1.681 RESID 50 (F): CA 56.500 56.500 55.636 0.864 RESID 50 (F): CB 42.200 42.200 42.773 -0.573 RESID 50 (F): H 7.920 7.920 9.223 -1.303 RESID 51 (I): N 123.000 123.000 123.263 -0.263 RESID 51 (I): HA 4.450 4.450 4.866 -0.416 RESID 51 (I): C 173.700 173.700 174.336 -0.636 RESID 51 (I): CA 60.200 60.200 60.609 -0.409 RESID 51 (I): CB 40.700 40.700 40.897 -0.196 RESID 51 (I): H 8.490 8.490 8.856 -0.366 RESID 52 (E): N 126.600 126.600 127.150 -0.550 RESID 52 (E): HA 4.770 4.770 5.304 -0.534 RESID 52 (E): C 175.300 175.300 174.853 0.447 RESID 52 (E): CA 54.700 54.700 54.757 -0.057 RESID 52 (E): CB 31.500 31.500 33.377 -1.877 RESID 52 (E): H 8.610 8.610 9.130 -0.520 RESID 53 (F): N 126.100 126.100 124.013 2.087 RESID 53 (F): HA 4.800 4.800 5.000 -0.200 RESID 53 (F): C 175.400 175.400 174.726 0.674 RESID 53 (F): CA 58.200 58.200 57.435 0.765 RESID 53 (F): CB 40.900 40.900 43.500 -2.600 RESID 53 (F): H 8.800 8.800 9.339 -0.539 RESID 54 (E): N 120.700 120.700 121.716 -1.016 RESID 54 (E): HA 3.930 3.930 4.219 -0.289 RESID 54 (E): C 175.300 175.300 175.697 -0.397 RESID 54 (E): CA 59.100 59.100 57.605 1.495 RESID 54 (E): CB 30.800 30.800 30.546 0.254 RESID 54 (E): H 8.160 8.160 8.703 -0.543 RESID 55 (D): N 117.900 117.900 117.567 0.333 RESID 55 (D): HA 4.920 4.920 4.776 0.144 RESID 55 (D): C 176.400 176.400 175.021 1.379 RESID 55 (D): CA 52.400 52.400 53.481 -1.081 RESID 55 (D): CB 44.400 44.400 43.340 1.060 RESID 55 (D): H 8.740 8.740 8.093 0.647 RESID 56 (A): N 128.900 128.900 127.366 1.534 RESID 56 (A): HA 3.830 3.830 2.907 0.923 RESID 56 (A): C 179.800 179.800 178.061 1.739 RESID 56 (A): CA 55.200 55.200 55.289 -0.089 RESID 56 (A): CB 18.900 18.900 18.308 0.591 RESID 56 (A): H 8.800 8.800 8.097 0.703 RESID 57 (R): N 119.200 119.200 116.401 2.799 RESID 57 (R): HA 3.890 3.890 3.967 -0.077 RESID 57 (R): C 178.000 178.000 177.082 0.918 RESID 57 (R): CA 58.900 58.900 58.323 0.577 RESID 57 (R): CB 29.300 29.300 28.845 0.455 RESID 57 (R): H 8.950 8.950 8.311 0.639 RESID 58 (D): N 120.900 120.900 119.220 1.680 RESID 58 (D): HA 4.090 4.090 4.537 -0.447 RESID 58 (D): C 176.700 176.700 178.031 -1.331 RESID 58 (D): CA 56.500 56.500 56.717 -0.217 RESID 58 (D): CB 39.900 39.900 40.523 -0.623 RESID 58 (D): H 7.020 7.020 8.131 -1.111 RESID 59 (A): N 119.700 119.700 122.105 -2.405 RESID 59 (A): HA 3.080 3.080 3.890 -0.810 RESID 59 (A): C 178.100 178.100 178.646 -0.546 RESID 59 (A): CA 54.300 54.300 54.101 0.199 RESID 59 (A): CB 18.400 18.400 17.717 0.683 RESID 59 (A): H 6.440 6.440 7.186 -0.746 RESID 60 (A): N 117.600 117.600 120.780 -3.180 RESID 60 (A): HA 3.830 3.830 4.072 -0.242 RESID 60 (A): C 180.900 180.900 178.725 2.175 RESID 60 (A): CA 54.900 54.900 55.135 -0.235 RESID 60 (A): CB 17.700 17.700 18.330 -0.630 RESID 60 (A): H 7.330 7.330 8.160 -0.830 RESID 61 (D): N 120.100 120.100 118.442 1.658 RESID 61 (D): HA 4.210 4.210 4.436 -0.226 RESID 61 (D): C 176.700 176.700 177.267 -0.567 RESID 61 (D): CA 57.100 57.100 56.670 0.430 RESID 61 (D): CB 40.100 40.100 40.404 -0.304 RESID 61 (D): H 7.590 7.590 7.891 -0.301 RESID 62 (A): N 122.200 122.200 121.193 1.007 RESID 62 (A): HA 2.420 2.420 3.824 -1.404 RESID 62 (A): C 179.300 179.300 178.901 0.399 RESID 62 (A): CA 54.600 54.600 53.949 0.651 RESID 62 (A): CB 19.100 19.100 18.863 0.237 RESID 62 (A): H 7.440 7.440 7.137 0.303 RESID 63 (I): N 116.700 116.700 119.275 -2.575 RESID 63 (I): HA 3.240 3.240 3.775 -0.535 RESID 63 (I): C 177.800 177.800 177.831 -0.031 RESID 63 (I): CA 65.600 65.600 63.700 1.900 RESID 63 (I): CB 38.900 38.900 37.659 1.241 RESID 63 (I): H 7.540 7.540 7.894 -0.354 RESID 64 (K): N 117.400 117.400 119.465 -2.065 RESID 64 (K): HA 3.900 3.900 4.398 -0.498 RESID 64 (K): C 178.900 178.900 177.791 1.109 RESID 64 (K): CA 58.800 58.800 58.196 0.604 RESID 64 (K): CB 32.600 32.600 31.981 0.619 RESID 64 (K): H 7.490 7.490 8.413 -0.923 RESID 65 (E): N 113.800 113.800 118.869 -5.069 RESID 65 (E): HA 4.160 4.160 4.217 -0.057 RESID 65 (E): C 178.300 178.300 177.704 0.596 RESID 65 (E): CA 58.300 58.300 57.639 0.660 RESID 65 (E): CB 30.700 30.700 29.902 0.798 RESID 65 (E): H 7.960 7.960 7.833 0.127 RESID 66 (K): N 114.700 114.700 118.211 -3.511 RESID 66 (K): HA 4.470 4.470 4.328 0.142 RESID 66 (K): C 177.500 177.500 177.394 0.106 RESID 66 (K): CA 54.400 54.400 56.461 -2.061 RESID 66 (K): CB 33.000 33.000 32.332 0.668 RESID 66 (K): H 8.050 8.050 7.703 0.347 RESID 67 (D): N 118.800 118.800 120.316 -1.516 RESID 67 (D): HA 4.220 4.220 4.552 -0.332 RESID 67 (D): C 177.700 177.700 176.391 1.309 RESID 67 (D): CA 58.400 58.400 55.538 2.862 RESID 67 (D): CB 41.400 41.400 41.159 0.241 RESID 67 (D): H 7.620 7.620 8.019 -0.399 RESID 68 (G): N 115.600 115.600 110.232 5.368 RESID 68 (G): C 173.800 173.800 174.526 -0.726 RESID 68 (G): CA 45.900 45.900 44.453 1.447 RESID 68 (G): H 8.470 8.470 8.633 -0.163 RESID 69 (C): N 119.200 119.200 119.992 -0.792 RESID 69 (C): HA 4.160 4.160 5.029 -0.869 RESID 69 (C): C 172.600 172.600 173.791 -1.191 RESID 69 (C): CA 58.000 58.000 58.022 -0.021 RESID 69 (C): CB 28.700 28.700 29.107 -0.407 RESID 69 (C): H 7.890 7.890 8.117 -0.227 RESID 70 (D): N 122.200 122.200 124.510 -2.310 RESID 70 (D): HA 4.830 4.830 4.396 0.434 RESID 70 (D): C 176.400 176.400 174.054 2.346 RESID 70 (D): CA 54.700 54.700 53.456 1.244 RESID 70 (D): CB 42.700 42.700 44.073 -1.373 RESID 70 (D): H 8.360 8.360 8.710 -0.350 RESID 71 (F): N 127.600 127.600 119.661 7.939 RESID 71 (F): HA 4.600 4.600 5.229 -0.629 RESID 71 (F): C 173.600 173.600 175.111 -1.511 RESID 71 (F): CA 56.800 56.800 56.910 -0.111 RESID 71 (F): CB 40.700 40.700 40.687 0.013 RESID 71 (F): H 9.390 9.390 7.645 1.745 RESID 72 (E): N 123.900 123.900 119.128 4.772 RESID 72 (E): HA 3.540 3.540 4.173 -0.633 RESID 72 (E): C 175.500 175.500 176.508 -1.008 RESID 72 (E): CA 56.700 56.700 57.118 -0.418 RESID 72 (E): CB 27.300 27.300 28.313 -1.013 RESID 72 (E): H 8.940 8.940 9.432 -0.492 RESID 73 (G): N 105.200 105.200 104.611 0.589 RESID 73 (G): C 174.100 174.100 173.735 0.365 RESID 73 (G): CA 45.600 45.600 45.017 0.583 RESID 73 (G): H 8.350 8.350 8.252 0.098 RESID 74 (N): N 121.000 121.000 118.679 2.321 RESID 74 (N): HA 4.760 4.760 5.014 -0.254 RESID 74 (N): C 174.000 174.000 173.249 0.751 RESID 74 (N): CA 50.900 50.900 52.367 -1.467 RESID 74 (N): CB 39.700 39.700 40.932 -1.232 RESID 74 (N): H 7.740 7.740 7.795 -0.055 RESID 75 (K): N 121.400 121.400 121.234 0.166 RESID 75 (K): HA 4.470 4.470 4.597 -0.127 RESID 75 (K): C 176.900 176.900 174.394 2.506 RESID 75 (K): CA 55.300 55.300 55.999 -0.700 RESID 75 (K): CB 31.900 31.900 32.983 -1.083 RESID 75 (K): H 8.380 8.380 8.577 -0.197 RESID 76 (L): N 127.400 127.400 123.838 3.562 RESID 76 (L): HA 4.430 4.430 4.597 -0.167 RESID 76 (L): C 177.600 177.600 174.245 3.355 RESID 76 (L): CA 55.300 55.300 55.205 0.095 RESID 76 (L): CB 43.100 43.100 44.573 -1.473 RESID 76 (L): H 8.950 8.950 8.467 0.482 RESID 77 (R): N 121.800 121.800 125.124 -3.324 RESID 77 (R): HA 4.900 4.900 4.913 -0.013 RESID 77 (R): C 174.700 174.700 173.979 0.721 RESID 77 (R): CA 54.000 54.000 55.351 -1.351 RESID 77 (R): CB 32.300 32.300 32.319 -0.019 RESID 77 (R): H 7.530 7.530 8.890 -1.360 RESID 78 (V): N 127.000 127.000 125.676 1.324 RESID 78 (V): HA 5.280 5.280 4.484 0.796 RESID 78 (V): C 174.200 174.200 175.052 -0.852 RESID 78 (V): CA 61.200 61.200 61.364 -0.163 RESID 78 (V): CB 33.400 33.400 34.190 -0.790 RESID 78 (V): H 9.660 9.660 8.693 0.967 RESID 79 (E): N 121.900 121.900 127.888 -5.988 RESID 79 (E): HA 4.710 4.710 4.645 0.065 RESID 79 (E): C 174.600 174.600 173.826 0.774 RESID 79 (E): CA 53.900 53.900 55.507 -1.607 RESID 79 (E): CB 34.400 34.400 33.482 0.918 RESID 79 (E): H 8.980 8.980 8.342 0.638 RESID 80 (V): N 121.300 121.300 117.862 3.438 RESID 80 (V): HA 4.370 4.370 4.371 -0.001 RESID 80 (V): CA 61.000 61.000 58.090 2.910 RESID 80 (V): CB 32.100 32.100 33.757 -1.657 RESID 80 (V): H 8.410 8.410 8.141 0.269 RESID 81 (P): HA 4.260 4.260 4.481 -0.221 RESID 81 (P): C 176.100 176.100 177.498 -1.398 RESID 81 (P): CA 63.100 63.100 64.775 -1.675 RESID 81 (P): CB 32.100 32.100 32.177 -0.077 RESID 82 (F): N 122.200 122.200 114.362 7.838 RESID 82 (F): HA 4.290 4.290 4.567 -0.277 RESID 82 (F): C 175.300 175.300 175.603 -0.303 RESID 82 (F): CA 58.100 58.100 55.676 2.424 RESID 82 (F): CB 39.400 39.400 37.334 2.066 RESID 82 (F): H 8.150 8.150 8.001 0.149 RESID 83 (N): N 120.800 120.800 122.373 -1.573 RESID 83 (N): HA 4.440 4.440 4.627 -0.187 RESID 83 (N): C 174.100 174.100 174.899 -0.799 RESID 83 (N): CA 52.700 52.700 52.930 -0.230 RESID 83 (N): CB 38.700 38.700 36.639 2.061 RESID 83 (N): H 8.110 8.110 7.951 0.159 RESID 84 (A): N 123.700 123.700 120.573 3.127 RESID 84 (A): HA 4.080 4.080 4.569 -0.489 RESID 84 (A): C 177.100 177.100 178.108 -1.008 RESID 84 (A): CA 52.400 52.400 52.442 -0.042 RESID 84 (A): CB 19.100 19.100 20.106 -1.006 RESID 84 (A): H 8.020 8.020 8.361 -0.341 RESID 85 (R): N 120.200 120.200 120.443 -0.243 RESID 85 (R): HA 4.150 4.150 4.344 -0.194 RESID 85 (R): C 175.200 175.200 175.730 -0.530 RESID 85 (R): CA 56.000 56.000 56.303 -0.303 RESID 85 (R): CB 30.800 30.800 30.297 0.503 RESID 85 (R): H 8.040 8.040 8.119 -0.079 N HA C CA CB H RESID 1 (M): -1.331 -0.084 0.485 1.244 -1.479 0.400 RESID 2 (V): 0.433 -0.043 -0.249 -0.377 -0.724 -0.079 RESID 3 (I): -3.283 -0.008 0.082 -1.694 1.149 -0.251 RESID 4 (R): -1.167 -0.300 0.789 0.455 -1.413 -0.199 RESID 5 (E): 0.484 0.115 0.630 -0.637 0.197 -0.299 RESID 6 (S): 0.931 -0.043 -0.482 0.106 -0.291 0.095 RESID 7 (V): 0.801 0.346 0.180 -1.371 2.559 -0.437 RESID 8 (S): 1.418 -0.096 -1.181 -1.517 -0.230 0.486 RESID 9 (R): -1.663 0.234 -0.019 -1.054 -0.670 -1.226 RESID 10 (I): -10.724 0.727 -1.112 -1.888 1.250 -0.010 RESID 11 (Y): -3.553 -0.301 -0.295 0.079 -1.543 0.705 RESID 12 (V): 0.073 -0.200 0.979 0.145 -2.553 0.485 RESID 13 (G): -0.879 ----- 0.064 -0.362 ----- 0.262 RESID 14 (N): -3.064 0.235 0.682 -0.575 0.790 0.887 RESID 15 (L): -1.498 0.590 ----- 1.286 0.516 -0.195 RESID 16 (P): ----- -0.436 -5.548 -0.465 0.048 ----- RESID 17 (S): -1.373 0.196 0.314 -1.308 0.710 0.016 RESID 18 (H): -0.118 -0.239 1.518 -0.017 -1.629 0.266 RESID 19 (V): -7.057 -0.023 -1.206 -0.021 0.341 -1.245 RESID 20 (S): -3.568 0.033 -0.139 -2.075 1.972 0.529 RESID 21 (S): -4.721 -0.272 -0.557 1.206 3.531 0.063 RESID 22 (R): -0.629 -0.159 -0.056 -0.307 -0.153 -0.605 RESID 23 (D): -0.834 -0.089 0.476 -0.019 0.562 -0.288 RESID 24 (V): 0.463 -0.349 -0.421 0.590 -0.079 -0.087 RESID 25 (E): 0.316 -0.456 -0.261 0.468 0.159 -0.064 RESID 26 (N): -2.662 -0.188 -0.618 0.237 -0.719 -0.031 RESID 27 (E): -1.724 0.002 -2.799 -1.472 -0.048 -0.445 RESID 28 (F): -5.090 -0.186 -1.689 -0.645 1.569 -0.715 RESID 29 (R): 1.883 -0.069 -1.071 0.148 0.148 -0.521 RESID 30 (K): -2.736 -0.350 -0.234 -0.697 -0.363 -0.392 RESID 31 (Y): -0.897 -0.511 -1.114 1.829 -1.540 -0.675 RESID 32 (G): -1.837 ----- 4.694 -0.060 ----- -0.338 RESID 33 (N): -4.617 -0.266 1.390 0.973 -0.489 -0.213 RESID 34 (I): 1.181 0.031 0.534 0.947 1.884 -0.166 RESID 35 (L): -1.617 -0.176 0.907 -0.291 -0.247 -0.115 RESID 36 (K): -0.511 -0.281 -0.268 -0.343 1.341 -0.536 RESID 37 (C): -0.709 -0.895 -1.178 0.675 -2.914 -0.046 RESID 38 (D): 1.196 -0.003 0.656 -0.860 -1.480 -0.402 RESID 39 (V): 3.112 -0.748 0.716 1.324 -1.683 -0.135 RESID 40 (K): 1.469 -0.610 -0.655 -0.360 -0.322 -0.464 RESID 41 (K): -3.497 -0.323 2.386 -0.129 -0.373 -0.483 RESID 42 (T): -2.101 -0.092 0.446 0.004 1.573 0.244 RESID 43 (V): -4.023 -0.119 0.452 0.247 0.050 0.183 RESID 44 (S): -2.168 -0.004 -0.678 -0.204 0.007 -0.198 RESID 45 (G): 1.599 ----- -0.750 0.584 ----- -0.044 RESID 46 (A): 2.000 0.113 0.739 0.170 -0.335 -0.409 RESID 47 (A): 0.710 0.068 0.972 0.807 -0.545 0.480 RESID 48 (F): 0.629 -0.375 -2.445 -0.674 -2.052 -0.401 RESID 49 (A): -4.014 -0.064 -0.052 -0.935 1.783 0.143 RESID 50 (F): -6.668 0.056 1.681 0.864 -0.573 -1.303 RESID 51 (I): -0.263 -0.416 -0.636 -0.409 -0.196 -0.366 RESID 52 (E): -0.550 -0.534 0.447 -0.057 -1.877 -0.520 RESID 53 (F): 2.087 -0.200 0.674 0.765 -2.600 -0.539 RESID 54 (E): -1.016 -0.289 -0.397 1.495 0.254 -0.543 RESID 55 (D): 0.333 0.144 1.379 -1.081 1.060 0.647 RESID 56 (A): 1.534 0.923 1.739 -0.089 0.591 0.703 RESID 57 (R): 2.799 -0.077 0.918 0.577 0.455 0.639 RESID 58 (D): 1.680 -0.447 -1.331 -0.217 -0.623 -1.111 RESID 59 (A): -2.405 -0.810 -0.546 0.199 0.683 -0.746 RESID 60 (A): -3.180 -0.242 2.175 -0.235 -0.630 -0.830 RESID 61 (D): 1.658 -0.226 -0.567 0.430 -0.304 -0.301 RESID 62 (A): 1.007 -1.404 0.399 0.651 0.237 0.303 RESID 63 (I): -2.575 -0.535 -0.031 1.900 1.241 -0.354 RESID 64 (K): -2.065 -0.498 1.109 0.604 0.619 -0.923 RESID 65 (E): -5.069 -0.057 0.596 0.660 0.798 0.127 RESID 66 (K): -3.511 0.142 0.106 -2.061 0.668 0.347 RESID 67 (D): -1.516 -0.332 1.309 2.862 0.241 -0.399 RESID 68 (G): 5.368 ----- -0.726 1.447 ----- -0.163 RESID 69 (C): -0.792 -0.869 -1.191 -0.021 -0.407 -0.227 RESID 70 (D): -2.310 0.434 2.346 1.244 -1.373 -0.350 RESID 71 (F): 7.939 -0.629 -1.511 -0.111 0.013 1.745 RESID 72 (E): 4.772 -0.633 -1.008 -0.418 -1.013 -0.492 RESID 73 (G): 0.589 ----- 0.365 0.583 ----- 0.098 RESID 74 (N): 2.321 -0.254 0.751 -1.467 -1.232 -0.055 RESID 75 (K): 0.166 -0.127 2.506 -0.700 -1.083 -0.197 RESID 76 (L): 3.562 -0.167 3.355 0.095 -1.473 0.482 RESID 77 (R): -3.324 -0.013 0.721 -1.351 -0.019 -1.360 RESID 78 (V): 1.324 0.796 -0.852 -0.163 -0.790 0.967 RESID 79 (E): -5.988 0.065 0.774 -1.607 0.918 0.638 RESID 80 (V): 3.438 -0.001 ----- 2.910 -1.657 0.269 RESID 81 (P): ----- -0.221 -1.398 -1.675 -0.077 ----- RESID 82 (F): 7.838 -0.277 -0.303 2.424 2.066 0.149 RESID 83 (N): -1.573 -0.187 -0.799 -0.230 2.061 0.159 RESID 84 (A): 3.127 -0.489 -1.008 -0.042 -1.006 -0.341 RESID 85 (R): -0.243 -0.194 -0.530 -0.303 0.503 -0.079 DATA CS_STAT_INFO N RMS: 3.120 ppm Count: 83 Average Difference: 0.680 +/- 3.063 ppm DATA CS_STAT_INFO HA RMS: 0.406 ppm Count: 91 Average Difference: 0.149 +/- 0.379 ppm DATA CS_STAT_INFO C RMS: 1.347 ppm Count: 84 Average Difference: -0.066 +/- 1.353 ppm DATA CS_STAT_INFO CA RMS: 1.026 ppm Count: 86 Average Difference: 0.001 +/- 1.032 ppm DATA CS_STAT_INFO CB RMS: 1.235 ppm Count: 81 Average Difference: 0.105 +/- 1.238 ppm DATA CS_STAT_INFO HN RMS: 0.547 ppm Count: 83 Average Difference: 0.125 +/- 0.536 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 0 (H): HA 4.590 4.590 4.837 -0.247 RESID 0 (H): C 174.000 174.000 174.323 -0.323 RESID 0 (H): CA 55.300 55.300 55.647 -0.347 RESID 0 (H): CB 29.300 29.300 30.686 -1.386 RESID 1 (M): N 122.400 122.400 121.567 0.833 RESID 1 (M): HA 4.340 4.340 4.696 -0.356 RESID 1 (M): C 175.600 175.600 175.058 0.542 RESID 1 (M): CA 55.600 55.600 55.507 0.093 RESID 1 (M): CB 32.800 32.800 33.727 -0.927 RESID 1 (M): H 8.310 8.310 8.506 -0.196 RESID 2 (V): N 123.200 123.200 121.503 1.697 RESID 2 (V): HA 3.960 3.960 4.468 -0.508 RESID 2 (V): C 175.600 175.600 174.101 1.499 RESID 2 (V): CA 62.300 62.300 61.912 0.388 RESID 2 (V): CB 32.300 32.300 33.463 -1.163 RESID 2 (V): H 8.180 8.180 8.265 -0.085 RESID 3 (I): N 126.200 126.200 125.535 0.665 RESID 3 (I): HA 4.050 4.050 4.552 -0.502 RESID 3 (I): C 175.800 175.800 175.578 0.222 RESID 3 (I): CA 60.700 60.700 60.277 0.423 RESID 3 (I): CB 38.300 38.300 39.849 -1.549 RESID 3 (I): H 8.230 8.230 8.310 -0.080 RESID 4 (R): N 126.100 126.100 125.148 0.952 RESID 4 (R): HA 4.180 4.180 4.100 0.080 RESID 4 (R): C 175.900 175.900 175.886 0.014 RESID 4 (R): CA 56.000 56.000 56.593 -0.593 RESID 4 (R): CB 30.700 30.700 28.916 1.784 RESID 4 (R): H 8.360 8.360 8.707 -0.347 RESID 5 (E): N 122.200 122.200 118.232 3.968 RESID 5 (E): HA 4.140 4.140 4.087 0.053 RESID 5 (E): C 176.100 176.100 174.523 1.577 RESID 5 (E): CA 56.600 56.600 57.096 -0.496 RESID 5 (E): CB 30.300 30.300 30.374 -0.074 RESID 5 (E): H 8.400 8.400 8.284 0.116 RESID 6 (S): N 116.200 116.200 115.228 0.972 RESID 6 (S): HA 4.350 4.350 4.743 -0.393 RESID 6 (S): C 174.300 174.300 172.676 1.624 RESID 6 (S): CA 58.200 58.200 57.728 0.472 RESID 6 (S): CB 63.800 63.800 64.893 -1.093 RESID 6 (S): H 8.270 8.270 8.184 0.086 RESID 7 (V): N 119.800 119.800 120.958 -1.158 RESID 7 (V): HA 4.300 4.300 4.337 -0.037 RESID 7 (V): C 175.500 175.500 174.434 1.066 RESID 7 (V): CA 61.700 61.700 61.956 -0.256 RESID 7 (V): CB 32.800 32.800 35.301 -2.501 RESID 7 (V): H 7.840 7.840 8.196 -0.356 RESID 8 (S): N 117.800 117.800 121.070 -3.270 RESID 8 (S): HA 4.240 4.240 4.702 -0.462 RESID 8 (S): C 172.500 172.500 173.416 -0.916 RESID 8 (S): CA 58.500 58.500 58.500 0.000 RESID 8 (S): CB 63.600 63.600 63.047 0.553 RESID 8 (S): H 8.530 8.530 8.723 -0.193 RESID 9 (R): N 123.000 123.000 125.648 -2.648 RESID 9 (R): HA 5.500 5.500 5.352 0.148 RESID 9 (R): C 175.000 175.000 174.854 0.146 RESID 9 (R): CA 54.300 54.300 54.687 -0.387 RESID 9 (R): CB 33.400 33.400 32.740 0.660 RESID 9 (R): H 7.350 7.350 8.654 -1.304 RESID 10 (I): N 114.000 114.000 122.315 -8.315 RESID 10 (I): HA 4.820 4.820 4.197 0.623 RESID 10 (I): C 173.000 173.000 174.122 -1.122 RESID 10 (I): CA 59.400 59.400 62.011 -2.611 RESID 10 (I): CB 40.900 40.900 39.589 1.311 RESID 10 (I): H 8.830 8.830 8.898 -0.068 RESID 11 (Y): N 123.400 123.400 126.573 -3.173 RESID 11 (Y): HA 4.930 4.930 5.128 -0.198 RESID 11 (Y): C 173.000 173.000 173.335 -0.335 RESID 11 (Y): CA 56.000 56.000 55.828 0.172 RESID 11 (Y): CB 40.900 40.900 42.090 -1.190 RESID 11 (Y): H 8.690 8.690 8.149 0.541 RESID 12 (V): N 126.300 126.300 125.488 0.812 RESID 12 (V): HA 4.560 4.560 4.293 0.267 RESID 12 (V): C 174.100 174.100 172.833 1.267 RESID 12 (V): CA 60.200 60.200 59.958 0.242 RESID 12 (V): CB 33.400 33.400 35.980 -2.580 RESID 12 (V): H 8.370 8.370 7.350 1.020 RESID 13 (G): N 113.000 113.000 112.721 0.279 RESID 13 (G): C 173.100 173.100 172.976 0.124 RESID 13 (G): CA 43.300 43.300 43.924 -0.624 RESID 13 (G): H 9.350 9.350 8.729 0.621 RESID 14 (N): N 113.900 113.900 116.836 -2.936 RESID 14 (N): HA 4.280 4.280 3.993 0.287 RESID 14 (N): C 175.800 175.800 175.315 0.485 RESID 14 (N): CA 53.600 53.600 54.113 -0.513 RESID 14 (N): CB 37.700 37.700 36.899 0.801 RESID 14 (N): H 8.800 8.800 7.867 0.933 RESID 15 (L): N 115.800 115.800 118.362 -2.562 RESID 15 (L): HA 4.990 4.990 4.367 0.623 RESID 15 (L): CA 55.600 55.600 54.551 1.049 RESID 15 (L): CB 41.600 41.600 41.264 0.336 RESID 15 (L): H 7.150 7.150 7.139 0.011 RESID 16 (P): HA 4.070 4.070 4.432 -0.362 RESID 16 (P): C 171.500 171.500 176.812 -5.312 RESID 16 (P): CA 62.500 62.500 63.434 -0.933 RESID 16 (P): CB 32.000 32.000 31.415 0.585 RESID 17 (S): N 115.200 115.200 118.741 -3.541 RESID 17 (S): HA 4.300 4.300 4.024 0.276 RESID 17 (S): C 174.200 174.200 173.232 0.968 RESID 17 (S): CA 58.200 58.200 59.681 -1.481 RESID 17 (S): CB 63.900 63.900 62.975 0.925 RESID 17 (S): H 8.470 8.470 8.643 -0.173 RESID 18 (H): N 120.800 120.800 119.784 1.016 RESID 18 (H): HA 4.550 4.550 4.899 -0.349 RESID 18 (H): C 175.100 175.100 173.950 1.150 RESID 18 (H): CA 55.500 55.500 55.577 -0.077 RESID 18 (H): CB 29.300 29.300 32.136 -2.836 RESID 18 (H): H 8.540 8.540 8.362 0.178 RESID 19 (V): N 115.700 115.700 121.229 -5.529 RESID 19 (V): HA 4.260 4.260 4.319 -0.059 RESID 19 (V): C 174.000 174.000 174.455 -0.455 RESID 19 (V): CA 61.900 61.900 61.676 0.224 RESID 19 (V): CB 32.600 32.600 35.301 -2.701 RESID 19 (V): H 6.650 6.650 8.265 -1.615 RESID 20 (S): N 118.800 118.800 122.181 -3.381 RESID 20 (S): HA 4.710 4.710 4.943 -0.233 RESID 20 (S): C 175.900 175.900 176.191 -0.291 RESID 20 (S): CA 55.800 55.800 57.495 -1.695 RESID 20 (S): CB 66.600 66.600 64.675 1.925 RESID 20 (S): H 8.930 8.930 8.544 0.386 RESID 21 (S): N 117.100 117.100 120.003 -2.903 RESID 21 (S): HA 3.880 3.880 4.030 -0.150 RESID 21 (S): C 176.200 176.200 176.558 -0.358 RESID 21 (S): CA 62.300 62.300 61.551 0.749 RESID 21 (S): CB 66.800 66.800 62.797 4.003 RESID 21 (S): H 9.080 9.080 8.990 0.090 RESID 22 (R): N 121.200 121.200 121.241 -0.041 RESID 22 (R): HA 3.990 3.990 4.108 -0.118 RESID 22 (R): C 177.900 177.900 178.008 -0.108 RESID 22 (R): CA 58.700 58.700 59.092 -0.392 RESID 22 (R): CB 29.600 29.600 29.780 -0.180 RESID 22 (R): H 7.940 7.940 8.643 -0.703 RESID 23 (D): N 118.800 118.800 119.431 -0.631 RESID 23 (D): HA 4.390 4.390 4.523 -0.133 RESID 23 (D): C 179.200 179.200 178.497 0.703 RESID 23 (D): CA 57.300 57.300 57.190 0.110 RESID 23 (D): CB 41.000 41.000 40.952 0.048 RESID 23 (D): H 7.480 7.480 7.752 -0.272 RESID 24 (V): N 119.500 119.500 117.700 1.800 RESID 24 (V): HA 3.370 3.370 3.958 -0.588 RESID 24 (V): C 177.500 177.500 177.734 -0.234 RESID 24 (V): CA 66.900 66.900 66.212 0.688 RESID 24 (V): CB 31.400 31.400 31.482 -0.082 RESID 24 (V): H 7.450 7.450 7.878 -0.428 RESID 25 (E): N 121.400 121.400 120.890 0.510 RESID 25 (E): HA 3.570 3.570 3.903 -0.333 RESID 25 (E): C 178.400 178.400 178.466 -0.066 RESID 25 (E): CA 60.600 60.600 60.189 0.411 RESID 25 (E): CB 29.600 29.600 29.496 0.104 RESID 25 (E): H 8.580 8.580 8.632 -0.052 RESID 26 (N): N 114.800 114.800 117.027 -2.227 RESID 26 (N): HA 4.320 4.320 4.502 -0.182 RESID 26 (N): C 177.400 177.400 177.502 -0.102 RESID 26 (N): CA 55.900 55.900 55.793 0.107 RESID 26 (N): CB 37.900 37.900 38.766 -0.866 RESID 26 (N): H 8.180 8.180 7.773 0.407 RESID 27 (E): N 118.900 118.900 119.920 -1.020 RESID 27 (E): HA 4.140 4.140 4.142 -0.002 RESID 27 (E): C 176.400 176.400 179.166 -2.766 RESID 27 (E): CA 57.400 57.400 58.756 -1.356 RESID 27 (E): CB 29.400 29.400 29.852 -0.452 RESID 27 (E): H 7.340 7.340 8.210 -0.870 RESID 28 (F): N 114.100 114.100 118.043 -3.943 RESID 28 (F): HA 4.550 4.550 4.799 -0.249 RESID 28 (F): C 176.300 176.300 178.059 -1.759 RESID 28 (F): CA 60.000 60.000 60.692 -0.692 RESID 28 (F): CB 40.800 40.800 39.389 1.411 RESID 28 (F): H 7.660 7.660 8.325 -0.665 RESID 29 (R): N 121.700 121.700 119.422 2.278 RESID 29 (R): HA 4.410 4.410 4.386 0.024 RESID 29 (R): C 177.100 177.100 177.374 -0.274 RESID 29 (R): CA 58.200 58.200 58.722 -0.522 RESID 29 (R): CB 29.300 29.300 29.536 -0.236 RESID 29 (R): H 8.120 8.120 7.781 0.339 RESID 30 (K): N 117.200 117.200 118.667 -1.467 RESID 30 (K): HA 3.830 3.830 4.131 -0.301 RESID 30 (K): C 177.100 177.100 178.225 -1.125 RESID 30 (K): CA 57.800 57.800 57.828 -0.028 RESID 30 (K): CB 31.100 31.100 31.928 -0.828 RESID 30 (K): H 7.630 7.630 7.962 -0.332 RESID 31 (Y): N 117.100 117.100 118.418 -1.318 RESID 31 (Y): HA 4.150 4.150 4.468 -0.318 RESID 31 (Y): C 174.400 174.400 176.004 -1.604 RESID 31 (Y): CA 59.900 59.900 59.611 0.289 RESID 31 (Y): CB 37.900 37.900 39.663 -1.764 RESID 31 (Y): H 7.410 7.410 7.908 -0.498 RESID 32 (G): N 104.100 104.100 105.022 -0.922 RESID 32 (G): C 177.000 177.000 172.652 4.348 RESID 32 (G): CA 44.500 44.500 45.117 -0.617 RESID 32 (G): H 7.240 7.240 7.673 -0.433 RESID 33 (N): N 115.300 115.300 119.994 -4.694 RESID 33 (N): HA 4.440 4.440 4.719 -0.279 RESID 33 (N): C 175.500 175.500 175.168 0.332 RESID 33 (N): CA 54.300 54.300 52.804 1.496 RESID 33 (N): CB 38.400 38.400 39.139 -0.739 RESID 33 (N): H 8.460 8.460 8.585 -0.125 RESID 34 (I): N 126.700 126.700 126.035 0.665 RESID 34 (I): HA 3.790 3.790 4.160 -0.370 RESID 34 (I): C 175.600 175.600 175.467 0.133 RESID 34 (I): CA 61.300 61.300 60.612 0.688 RESID 34 (I): CB 40.000 40.000 38.468 1.532 RESID 34 (I): H 8.050 8.050 8.385 -0.335 RESID 35 (L): N 127.400 127.400 129.101 -1.701 RESID 35 (L): HA 4.160 4.160 4.360 -0.200 RESID 35 (L): C 177.200 177.200 175.997 1.203 RESID 35 (L): CA 55.500 55.500 56.434 -0.934 RESID 35 (L): CB 42.700 42.700 43.139 -0.438 RESID 35 (L): H 8.780 8.780 8.645 0.135 RESID 36 (K): N 117.000 117.000 117.678 -0.678 RESID 36 (K): HA 4.240 4.240 4.467 -0.227 RESID 36 (K): C 173.600 173.600 173.938 -0.338 RESID 36 (K): CA 55.900 55.900 56.227 -0.327 RESID 36 (K): CB 36.600 36.600 34.843 1.757 RESID 36 (K): H 7.110 7.110 7.625 -0.515 RESID 37 (C): N 125.400 125.400 121.746 3.654 RESID 37 (C): HA 4.700 4.700 5.675 -0.975 RESID 37 (C): C 171.600 171.600 173.067 -1.467 RESID 37 (C): CA 57.900 57.900 56.885 1.015 RESID 37 (C): CB 27.100 27.100 30.832 -3.732 RESID 37 (C): H 8.610 8.610 8.675 -0.065 RESID 38 (D): N 128.200 128.200 124.616 3.584 RESID 38 (D): HA 4.950 4.950 4.936 0.014 RESID 38 (D): C 174.300 174.300 173.899 0.401 RESID 38 (D): CA 53.200 53.200 53.903 -0.703 RESID 38 (D): CB 44.300 44.300 45.312 -1.012 RESID 38 (D): H 8.290 8.290 8.847 -0.557 RESID 39 (V): N 123.500 123.500 120.144 3.356 RESID 39 (V): HA 4.300 4.300 4.865 -0.565 RESID 39 (V): C 175.000 175.000 175.161 -0.161 RESID 39 (V): CA 61.700 61.700 61.365 0.335 RESID 39 (V): CB 33.100 33.100 33.898 -0.798 RESID 39 (V): H 8.380 8.380 8.595 -0.215 RESID 40 (K): N 129.100 129.100 127.073 2.027 RESID 40 (K): HA 4.320 4.320 4.876 -0.556 RESID 40 (K): C 173.700 173.700 175.002 -1.302 RESID 40 (K): CA 53.900 53.900 54.971 -1.071 RESID 40 (K): CB 35.500 35.500 34.735 0.765 RESID 40 (K): H 8.680 8.680 9.269 -0.589 RESID 41 (K): N 117.300 117.300 120.625 -3.325 RESID 41 (K): HA 4.980 4.980 5.476 -0.496 RESID 41 (K): C 177.800 177.800 175.647 2.153 RESID 41 (K): CA 54.600 54.600 54.639 -0.039 RESID 41 (K): CB 35.000 35.000 35.204 -0.204 RESID 41 (K): H 7.900 7.900 8.333 -0.433 RESID 42 (T): N 113.200 113.200 115.572 -2.372 RESID 42 (T): HA 4.680 4.680 4.763 -0.083 RESID 42 (T): C 176.900 176.900 176.511 0.389 RESID 42 (T): CA 60.200 60.200 60.439 -0.239 RESID 42 (T): CB 71.600 71.600 70.017 1.583 RESID 42 (T): H 8.730 8.730 8.571 0.159 RESID 43 (V): N 120.000 120.000 122.533 -2.533 RESID 43 (V): HA 3.920 3.920 4.018 -0.098 RESID 43 (V): C 177.000 177.000 176.223 0.777 RESID 43 (V): CA 64.700 64.700 64.408 0.292 RESID 43 (V): CB 31.800 31.800 31.777 0.023 RESID 43 (V): H 8.730 8.730 8.600 0.130 RESID 44 (S): N 113.400 113.400 116.842 -3.442 RESID 44 (S): HA 4.360 4.360 4.385 -0.025 RESID 44 (S): C 174.800 174.800 175.250 -0.450 RESID 44 (S): CA 58.400 58.400 58.538 -0.138 RESID 44 (S): CB 63.500 63.500 63.450 0.049 RESID 44 (S): H 7.760 7.760 8.047 -0.287 RESID 45 (G): N 110.200 110.200 109.132 1.068 RESID 45 (G): C 173.500 173.500 174.109 -0.609 RESID 45 (G): CA 45.300 45.300 44.935 0.364 RESID 45 (G): H 7.820 7.820 7.768 0.052 RESID 46 (A): N 123.900 123.900 122.551 1.349 RESID 46 (A): HA 4.390 4.390 4.241 0.149 RESID 46 (A): C 176.100 176.100 175.861 0.239 RESID 46 (A): CA 51.900 51.900 51.758 0.142 RESID 46 (A): CB 19.800 19.800 19.802 -0.002 RESID 46 (A): H 7.440 7.440 7.851 -0.411 RESID 47 (A): N 123.100 123.100 124.110 -1.010 RESID 47 (A): HA 5.200 5.200 5.154 0.046 RESID 47 (A): C 176.100 176.100 175.591 0.509 RESID 47 (A): CA 50.900 50.900 50.194 0.706 RESID 47 (A): CB 21.900 21.900 21.578 0.322 RESID 47 (A): H 8.350 8.350 8.022 0.328 RESID 48 (F): N 118.700 118.700 118.313 0.387 RESID 48 (F): HA 5.030 5.030 5.257 -0.227 RESID 48 (F): C 171.600 171.600 174.345 -2.745 RESID 48 (F): CA 55.700 55.700 56.662 -0.962 RESID 48 (F): CB 41.200 41.200 42.785 -1.585 RESID 48 (F): H 8.550 8.550 8.962 -0.412 RESID 49 (A): N 120.400 120.400 125.538 -5.138 RESID 49 (A): HA 5.330 5.330 5.194 0.136 RESID 49 (A): C 175.500 175.500 175.524 -0.024 RESID 49 (A): CA 49.300 49.300 50.467 -1.167 RESID 49 (A): CB 23.700 23.700 21.309 2.391 RESID 49 (A): H 9.240 9.240 8.681 0.559 RESID 50 (F): N 115.000 115.000 120.340 -5.340 RESID 50 (F): HA 5.600 5.600 5.618 -0.018 RESID 50 (F): C 176.000 176.000 174.375 1.625 RESID 50 (F): CA 56.500 56.500 56.351 0.149 RESID 50 (F): CB 42.200 42.200 43.213 -1.013 RESID 50 (F): H 7.920 7.920 8.814 -0.894 RESID 51 (I): N 123.000 123.000 122.130 0.870 RESID 51 (I): HA 4.450 4.450 4.541 -0.091 RESID 51 (I): C 173.700 173.700 173.847 -0.147 RESID 51 (I): CA 60.200 60.200 60.606 -0.406 RESID 51 (I): CB 40.700 40.700 41.303 -0.603 RESID 51 (I): H 8.490 8.490 8.509 -0.019 RESID 52 (E): N 126.600 126.600 126.475 0.125 RESID 52 (E): HA 4.770 4.770 5.151 -0.381 RESID 52 (E): C 175.300 175.300 174.985 0.315 RESID 52 (E): CA 54.700 54.700 54.460 0.240 RESID 52 (E): CB 31.500 31.500 32.595 -1.095 RESID 52 (E): H 8.610 8.610 8.892 -0.282 RESID 53 (F): N 126.100 126.100 123.183 2.917 RESID 53 (F): HA 4.800 4.800 5.209 -0.409 RESID 53 (F): C 175.400 175.400 175.732 -0.332 RESID 53 (F): CA 58.200 58.200 56.581 1.619 RESID 53 (F): CB 40.900 40.900 43.068 -2.168 RESID 53 (F): H 8.800 8.800 8.964 -0.164 RESID 54 (E): N 120.700 120.700 119.588 1.112 RESID 54 (E): HA 3.930 3.930 4.273 -0.343 RESID 54 (E): C 175.300 175.300 176.086 -0.786 RESID 54 (E): CA 59.100 59.100 56.925 2.175 RESID 54 (E): CB 30.800 30.800 30.256 0.544 RESID 54 (E): H 8.160 8.160 8.488 -0.328 RESID 55 (D): N 117.900 117.900 119.549 -1.649 RESID 55 (D): HA 4.920 4.920 4.824 0.096 RESID 55 (D): C 176.400 176.400 175.683 0.717 RESID 55 (D): CA 52.400 52.400 53.601 -1.201 RESID 55 (D): CB 44.400 44.400 43.199 1.201 RESID 55 (D): H 8.740 8.740 7.831 0.909 RESID 56 (A): N 128.900 128.900 127.544 1.356 RESID 56 (A): HA 3.830 3.830 3.339 0.491 RESID 56 (A): C 179.800 179.800 178.377 1.423 RESID 56 (A): CA 55.200 55.200 54.443 0.757 RESID 56 (A): CB 18.900 18.900 19.025 -0.125 RESID 56 (A): H 8.800 8.800 8.465 0.335 RESID 57 (R): N 119.200 119.200 116.532 2.668 RESID 57 (R): HA 3.890 3.890 4.159 -0.269 RESID 57 (R): C 178.000 178.000 176.267 1.733 RESID 57 (R): CA 58.900 58.900 57.844 1.056 RESID 57 (R): CB 29.300 29.300 28.614 0.686 RESID 57 (R): H 8.950 8.950 8.493 0.457 RESID 58 (D): N 120.900 120.900 119.729 1.171 RESID 58 (D): HA 4.090 4.090 4.576 -0.486 RESID 58 (D): C 176.700 176.700 177.669 -0.969 RESID 58 (D): CA 56.500 56.500 56.679 -0.179 RESID 58 (D): CB 39.900 39.900 41.084 -1.184 RESID 58 (D): H 7.020 7.020 7.599 -0.579 RESID 59 (A): N 119.700 119.700 122.512 -2.812 RESID 59 (A): HA 3.080 3.080 3.756 -0.676 RESID 59 (A): C 178.100 178.100 179.394 -1.294 RESID 59 (A): CA 54.300 54.300 54.465 -0.165 RESID 59 (A): CB 18.400 18.400 17.676 0.724 RESID 59 (A): H 6.440 6.440 7.445 -1.005 RESID 60 (A): N 117.600 117.600 121.374 -3.774 RESID 60 (A): HA 3.830 3.830 4.105 -0.275 RESID 60 (A): C 180.900 180.900 178.875 2.025 RESID 60 (A): CA 54.900 54.900 55.172 -0.272 RESID 60 (A): CB 17.700 17.700 18.356 -0.656 RESID 60 (A): H 7.330 7.330 8.323 -0.993 RESID 61 (D): N 120.100 120.100 118.238 1.862 RESID 61 (D): HA 4.210 4.210 4.495 -0.285 RESID 61 (D): C 176.700 176.700 177.506 -0.806 RESID 61 (D): CA 57.100 57.100 56.654 0.446 RESID 61 (D): CB 40.100 40.100 40.462 -0.362 RESID 61 (D): H 7.590 7.590 7.935 -0.345 RESID 62 (A): N 122.200 122.200 121.809 0.391 RESID 62 (A): HA 2.420 2.420 3.705 -1.285 RESID 62 (A): C 179.300 179.300 179.192 0.108 RESID 62 (A): CA 54.600 54.600 54.108 0.492 RESID 62 (A): CB 19.100 19.100 18.730 0.370 RESID 62 (A): H 7.440 7.440 7.546 -0.106 RESID 63 (I): N 116.700 116.700 118.573 -1.873 RESID 63 (I): HA 3.240 3.240 3.820 -0.580 RESID 63 (I): C 177.800 177.800 177.184 0.616 RESID 63 (I): CA 65.600 65.600 63.193 2.408 RESID 63 (I): CB 38.900 38.900 37.673 1.226 RESID 63 (I): H 7.540 7.540 7.467 0.073 RESID 64 (K): N 117.400 117.400 118.186 -0.786 RESID 64 (K): HA 3.900 3.900 4.098 -0.198 RESID 64 (K): C 178.900 178.900 177.690 1.210 RESID 64 (K): CA 58.800 58.800 58.353 0.447 RESID 64 (K): CB 32.600 32.600 32.159 0.441 RESID 64 (K): H 7.490 7.490 8.109 -0.619 RESID 65 (E): N 113.800 113.800 120.074 -6.274 RESID 65 (E): HA 4.160 4.160 4.242 -0.082 RESID 65 (E): C 178.300 178.300 178.036 0.264 RESID 65 (E): CA 58.300 58.300 57.904 0.396 RESID 65 (E): CB 30.700 30.700 29.689 1.011 RESID 65 (E): H 7.960 7.960 7.709 0.251 RESID 66 (K): N 114.700 114.700 118.793 -4.093 RESID 66 (K): HA 4.470 4.470 4.195 0.275 RESID 66 (K): C 177.500 177.500 176.667 0.833 RESID 66 (K): CA 54.400 54.400 55.859 -1.459 RESID 66 (K): CB 33.000 33.000 31.723 1.277 RESID 66 (K): H 8.050 8.050 7.940 0.110 RESID 67 (D): N 118.800 118.800 119.462 -0.662 RESID 67 (D): HA 4.220 4.220 4.445 -0.225 RESID 67 (D): C 177.700 177.700 177.497 0.203 RESID 67 (D): CA 58.400 58.400 54.637 3.763 RESID 67 (D): CB 41.400 41.400 41.062 0.338 RESID 67 (D): H 7.620 7.620 7.314 0.306 RESID 68 (G): N 115.600 115.600 108.088 7.512 RESID 68 (G): C 173.800 173.800 174.495 -0.695 RESID 68 (G): CA 45.900 45.900 44.592 1.308 RESID 68 (G): H 8.470 8.470 8.541 -0.071 RESID 69 (C): N 119.200 119.200 120.360 -1.160 RESID 69 (C): HA 4.160 4.160 4.919 -0.759 RESID 69 (C): C 172.600 172.600 174.027 -1.427 RESID 69 (C): CA 58.000 58.000 57.718 0.282 RESID 69 (C): CB 28.700 28.700 29.412 -0.712 RESID 69 (C): H 7.890 7.890 8.237 -0.347 RESID 70 (D): N 122.200 122.200 123.763 -1.563 RESID 70 (D): HA 4.830 4.830 4.553 0.277 RESID 70 (D): C 176.400 176.400 174.439 1.961 RESID 70 (D): CA 54.700 54.700 53.533 1.167 RESID 70 (D): CB 42.700 42.700 44.254 -1.554 RESID 70 (D): H 8.360 8.360 8.602 -0.242 RESID 71 (F): N 127.600 127.600 119.834 7.766 RESID 71 (F): HA 4.600 4.600 5.197 -0.597 RESID 71 (F): C 173.600 173.600 175.156 -1.556 RESID 71 (F): CA 56.800 56.800 56.628 0.172 RESID 71 (F): CB 40.700 40.700 40.712 -0.013 RESID 71 (F): H 9.390 9.390 7.598 1.792 RESID 72 (E): N 123.900 123.900 118.882 5.018 RESID 72 (E): HA 3.540 3.540 4.159 -0.619 RESID 72 (E): C 175.500 175.500 176.006 -0.506 RESID 72 (E): CA 56.700 56.700 57.380 -0.680 RESID 72 (E): CB 27.300 27.300 28.615 -1.315 RESID 72 (E): H 8.940 8.940 9.304 -0.364 RESID 73 (G): N 105.200 105.200 103.718 1.482 RESID 73 (G): C 174.100 174.100 174.179 -0.079 RESID 73 (G): CA 45.600 45.600 44.857 0.743 RESID 73 (G): H 8.350 8.350 8.120 0.230 RESID 74 (N): N 121.000 121.000 120.471 0.529 RESID 74 (N): HA 4.760 4.760 4.886 -0.126 RESID 74 (N): C 174.000 174.000 173.591 0.409 RESID 74 (N): CA 50.900 50.900 53.004 -2.104 RESID 74 (N): CB 39.700 39.700 39.477 0.223 RESID 74 (N): H 7.740 7.740 8.041 -0.301 RESID 75 (K): N 121.400 121.400 120.970 0.430 RESID 75 (K): HA 4.470 4.470 4.585 -0.115 RESID 75 (K): C 176.900 176.900 174.529 2.371 RESID 75 (K): CA 55.300 55.300 55.743 -0.443 RESID 75 (K): CB 31.900 31.900 33.434 -1.534 RESID 75 (K): H 8.380 8.380 8.418 -0.038 RESID 76 (L): N 127.400 127.400 124.246 3.154 RESID 76 (L): HA 4.430 4.430 4.477 -0.047 RESID 76 (L): C 177.600 177.600 174.331 3.269 RESID 76 (L): CA 55.300 55.300 55.137 0.163 RESID 76 (L): CB 43.100 43.100 44.769 -1.669 RESID 76 (L): H 8.950 8.950 8.504 0.446 RESID 77 (R): N 121.800 121.800 125.680 -3.880 RESID 77 (R): HA 4.900 4.900 4.865 0.035 RESID 77 (R): C 174.700 174.700 173.905 0.795 RESID 77 (R): CA 54.000 54.000 55.692 -1.692 RESID 77 (R): CB 32.300 32.300 32.031 0.269 RESID 77 (R): H 7.530 7.530 8.888 -1.358 RESID 78 (V): N 127.000 127.000 120.779 6.221 RESID 78 (V): HA 5.280 5.280 4.562 0.718 RESID 78 (V): C 174.200 174.200 174.367 -0.167 RESID 78 (V): CA 61.200 61.200 60.420 0.780 RESID 78 (V): CB 33.400 33.400 34.485 -1.085 RESID 78 (V): H 9.660 9.660 8.561 1.099 RESID 79 (E): N 121.900 121.900 124.828 -2.928 RESID 79 (E): HA 4.710 4.710 4.553 0.157 RESID 79 (E): C 174.600 174.600 173.769 0.831 RESID 79 (E): CA 53.900 53.900 55.932 -2.032 RESID 79 (E): CB 34.400 34.400 34.299 0.101 RESID 79 (E): H 8.980 8.980 8.185 0.795 RESID 80 (V): N 121.300 121.300 122.191 -0.891 RESID 80 (V): HA 4.370 4.370 4.402 -0.032 RESID 80 (V): CA 61.000 61.000 58.034 2.966 RESID 80 (V): CB 32.100 32.100 34.809 -2.709 RESID 80 (V): H 8.410 8.410 8.261 0.149 RESID 81 (P): HA 4.260 4.260 4.499 -0.239 RESID 81 (P): C 176.100 176.100 176.576 -0.476 RESID 81 (P): CA 63.100 63.100 63.856 -0.756 RESID 81 (P): CB 32.100 32.100 32.287 -0.187 RESID 82 (F): N 122.200 122.200 117.483 4.717 RESID 82 (F): HA 4.290 4.290 4.670 -0.380 RESID 82 (F): C 175.300 175.300 174.090 1.210 RESID 82 (F): CA 58.100 58.100 57.405 0.695 RESID 82 (F): CB 39.400 39.400 39.496 -0.096 RESID 82 (F): H 8.150 8.150 7.784 0.366 RESID 83 (N): N 120.800 120.800 118.739 2.061 RESID 83 (N): HA 4.440 4.440 4.821 -0.381 RESID 83 (N): C 174.100 174.100 174.441 -0.341 RESID 83 (N): CA 52.700 52.700 52.196 0.504 RESID 83 (N): CB 38.700 38.700 40.421 -1.721 RESID 83 (N): H 8.110 8.110 8.627 -0.517 RESID 84 (A): N 123.700 123.700 123.081 0.619 RESID 84 (A): HA 4.080 4.080 4.283 -0.203 RESID 84 (A): C 177.100 177.100 177.091 0.009 RESID 84 (A): CA 52.400 52.400 52.969 -0.569 RESID 84 (A): CB 19.100 19.100 19.491 -0.392 RESID 84 (A): H 8.020 8.020 8.489 -0.469 RESID 85 (R): N 120.200 120.200 121.569 -1.369 RESID 85 (R): HA 4.150 4.150 4.665 -0.515 RESID 85 (R): C 175.200 175.200 174.548 0.652 RESID 85 (R): CA 56.000 56.000 55.254 0.746 RESID 85 (R): CB 30.800 30.800 32.697 -1.897 RESID 85 (R): H 8.040 8.040 8.426 -0.386 N HA C CA CB H RESID 1 (M): 0.833 -0.356 0.542 0.093 -0.927 -0.196 RESID 2 (V): 1.697 -0.508 1.499 0.388 -1.163 -0.085 RESID 3 (I): 0.665 -0.502 0.222 0.423 -1.549 -0.080 RESID 4 (R): 0.952 0.080 0.014 -0.593 1.784 -0.347 RESID 5 (E): 3.968 0.053 1.577 -0.496 -0.074 0.116 RESID 6 (S): 0.972 -0.393 1.624 0.472 -1.093 0.086 RESID 7 (V): -1.158 -0.037 1.066 -0.256 -2.501 -0.356 RESID 8 (S): -3.270 -0.462 -0.916 0.000 0.553 -0.193 RESID 9 (R): -2.648 0.148 0.146 -0.387 0.660 -1.304 RESID 10 (I): -8.315 0.623 -1.122 -2.611 1.311 -0.068 RESID 11 (Y): -3.173 -0.198 -0.335 0.172 -1.190 0.541 RESID 12 (V): 0.812 0.267 1.267 0.242 -2.580 1.020 RESID 13 (G): 0.279 ----- 0.124 -0.624 ----- 0.621 RESID 14 (N): -2.936 0.287 0.485 -0.513 0.801 0.933 RESID 15 (L): -2.562 0.623 ----- 1.049 0.336 0.011 RESID 16 (P): ----- -0.362 -5.312 -0.933 0.585 ----- RESID 17 (S): -3.541 0.276 0.968 -1.481 0.925 -0.173 RESID 18 (H): 1.016 -0.349 1.150 -0.077 -2.836 0.178 RESID 19 (V): -5.529 -0.059 -0.455 0.224 -2.701 -1.615 RESID 20 (S): -3.381 -0.233 -0.291 -1.695 1.925 0.386 RESID 21 (S): -2.903 -0.150 -0.358 0.749 4.003 0.090 RESID 22 (R): -0.041 -0.118 -0.108 -0.392 -0.180 -0.703 RESID 23 (D): -0.631 -0.133 0.703 0.110 0.048 -0.272 RESID 24 (V): 1.800 -0.588 -0.234 0.688 -0.082 -0.428 RESID 25 (E): 0.510 -0.333 -0.066 0.411 0.104 -0.052 RESID 26 (N): -2.227 -0.182 -0.102 0.107 -0.866 0.407 RESID 27 (E): -1.020 -0.002 -2.766 -1.356 -0.452 -0.870 RESID 28 (F): -3.943 -0.249 -1.759 -0.692 1.411 -0.665 RESID 29 (R): 2.278 0.024 -0.274 -0.522 -0.236 0.339 RESID 30 (K): -1.467 -0.301 -1.125 -0.028 -0.828 -0.332 RESID 31 (Y): -1.318 -0.318 -1.604 0.289 -1.764 -0.498 RESID 32 (G): -0.922 ----- 4.348 -0.617 ----- -0.433 RESID 33 (N): -4.694 -0.279 0.332 1.496 -0.739 -0.125 RESID 34 (I): 0.665 -0.370 0.133 0.688 1.532 -0.335 RESID 35 (L): -1.701 -0.200 1.203 -0.934 -0.438 0.135 RESID 36 (K): -0.678 -0.227 -0.338 -0.327 1.757 -0.515 RESID 37 (C): 3.654 -0.975 -1.467 1.015 -3.732 -0.065 RESID 38 (D): 3.584 0.014 0.401 -0.703 -1.012 -0.557 RESID 39 (V): 3.356 -0.565 -0.161 0.335 -0.798 -0.215 RESID 40 (K): 2.027 -0.556 -1.302 -1.071 0.765 -0.589 RESID 41 (K): -3.325 -0.496 2.153 -0.039 -0.204 -0.433 RESID 42 (T): -2.372 -0.083 0.389 -0.239 1.583 0.159 RESID 43 (V): -2.533 -0.098 0.777 0.292 0.023 0.130 RESID 44 (S): -3.442 -0.025 -0.450 -0.138 0.049 -0.287 RESID 45 (G): 1.068 ----- -0.609 0.364 ----- 0.052 RESID 46 (A): 1.349 0.149 0.239 0.142 -0.002 -0.411 RESID 47 (A): -1.010 0.046 0.509 0.706 0.322 0.328 RESID 48 (F): 0.387 -0.227 -2.745 -0.962 -1.585 -0.412 RESID 49 (A): -5.138 0.136 -0.024 -1.167 2.391 0.559 RESID 50 (F): -5.340 -0.018 1.625 0.149 -1.013 -0.894 RESID 51 (I): 0.870 -0.091 -0.147 -0.406 -0.603 -0.019 RESID 52 (E): 0.125 -0.381 0.315 0.240 -1.095 -0.282 RESID 53 (F): 2.917 -0.409 -0.332 1.619 -2.168 -0.164 RESID 54 (E): 1.112 -0.343 -0.786 2.175 0.544 -0.328 RESID 55 (D): -1.649 0.096 0.717 -1.201 1.201 0.909 RESID 56 (A): 1.356 0.491 1.423 0.757 -0.125 0.335 RESID 57 (R): 2.668 -0.269 1.733 1.056 0.686 0.457 RESID 58 (D): 1.171 -0.486 -0.969 -0.179 -1.184 -0.579 RESID 59 (A): -2.812 -0.676 -1.294 -0.165 0.724 -1.005 RESID 60 (A): -3.774 -0.275 2.025 -0.272 -0.656 -0.993 RESID 61 (D): 1.862 -0.285 -0.806 0.446 -0.362 -0.345 RESID 62 (A): 0.391 -1.285 0.108 0.492 0.370 -0.106 RESID 63 (I): -1.873 -0.580 0.616 2.408 1.226 0.073 RESID 64 (K): -0.786 -0.198 1.210 0.447 0.441 -0.619 RESID 65 (E): -6.274 -0.082 0.264 0.396 1.011 0.251 RESID 66 (K): -4.093 0.275 0.833 -1.459 1.277 0.110 RESID 67 (D): -0.662 -0.225 0.203 3.763 0.338 0.306 RESID 68 (G): 7.512 ----- -0.695 1.308 ----- -0.071 RESID 69 (C): -1.160 -0.759 -1.427 0.282 -0.712 -0.347 RESID 70 (D): -1.563 0.277 1.961 1.167 -1.554 -0.242 RESID 71 (F): 7.766 -0.597 -1.556 0.172 -0.013 1.792 RESID 72 (E): 5.018 -0.619 -0.506 -0.680 -1.315 -0.364 RESID 73 (G): 1.482 ----- -0.079 0.743 ----- 0.230 RESID 74 (N): 0.529 -0.126 0.409 -2.104 0.223 -0.301 RESID 75 (K): 0.430 -0.115 2.371 -0.443 -1.534 -0.038 RESID 76 (L): 3.154 -0.047 3.269 0.163 -1.669 0.446 RESID 77 (R): -3.880 0.035 0.795 -1.692 0.269 -1.358 RESID 78 (V): 6.221 0.718 -0.167 0.780 -1.085 1.099 RESID 79 (E): -2.928 0.157 0.831 -2.032 0.101 0.795 RESID 80 (V): -0.891 -0.032 ----- 2.966 -2.709 0.149 RESID 81 (P): ----- -0.239 -0.476 -0.756 -0.187 ----- RESID 82 (F): 4.717 -0.380 1.210 0.695 -0.096 0.366 RESID 83 (N): 2.061 -0.381 -0.341 0.504 -1.721 -0.517 RESID 84 (A): 0.619 -0.203 0.009 -0.569 -0.392 -0.469 RESID 85 (R): -1.369 -0.515 0.652 0.746 -1.897 -0.386 DATA CS_STAT_INFO N RMS: 3.020 ppm Count: 83 Average Difference: 0.374 +/- 3.014 ppm DATA CS_STAT_INFO HA RMS: 0.394 ppm Count: 91 Average Difference: 0.162 +/- 0.362 ppm DATA CS_STAT_INFO C RMS: 1.317 ppm Count: 84 Average Difference: -0.126 +/- 1.319 ppm DATA CS_STAT_INFO CA RMS: 1.031 ppm Count: 86 Average Difference: -0.032 +/- 1.036 ppm DATA CS_STAT_INFO CB RMS: 1.345 ppm Count: 81 Average Difference: 0.268 +/- 1.327 ppm DATA CS_STAT_INFO HN RMS: 0.559 ppm Count: 83 Average Difference: 0.104 +/- 0.553 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 0 (H): HA 4.590 4.590 4.482 0.108 RESID 0 (H): C 174.000 174.000 175.945 -1.945 RESID 0 (H): CA 55.300 55.300 56.991 -1.691 RESID 0 (H): CB 29.300 29.300 30.250 -0.950 RESID 1 (M): N 122.400 122.400 120.663 1.737 RESID 1 (M): HA 4.340 4.340 4.119 0.221 RESID 1 (M): C 175.600 175.600 175.516 0.084 RESID 1 (M): CA 55.600 55.600 55.792 -0.192 RESID 1 (M): CB 32.800 32.800 30.820 1.980 RESID 1 (M): H 8.310 8.310 8.409 -0.099 RESID 2 (V): N 123.200 123.200 117.183 6.017 RESID 2 (V): HA 3.960 3.960 4.002 -0.042 RESID 2 (V): C 175.600 175.600 175.990 -0.390 RESID 2 (V): CA 62.300 62.300 63.108 -0.808 RESID 2 (V): CB 32.300 32.300 32.665 -0.365 RESID 2 (V): H 8.180 8.180 8.030 0.150 RESID 3 (I): N 126.200 126.200 117.647 8.553 RESID 3 (I): HA 4.050 4.050 4.670 -0.620 RESID 3 (I): C 175.800 175.800 175.892 -0.092 RESID 3 (I): CA 60.700 60.700 61.555 -0.855 RESID 3 (I): CB 38.300 38.300 38.634 -0.334 RESID 3 (I): H 8.230 8.230 8.186 0.044 RESID 4 (R): N 126.100 126.100 120.540 5.560 RESID 4 (R): HA 4.180 4.180 4.592 -0.412 RESID 4 (R): C 175.900 175.900 175.581 0.319 RESID 4 (R): CA 56.000 56.000 56.173 -0.173 RESID 4 (R): CB 30.700 30.700 30.533 0.167 RESID 4 (R): H 8.360 8.360 8.213 0.147 RESID 5 (E): N 122.200 122.200 120.402 1.798 RESID 5 (E): HA 4.140 4.140 4.461 -0.321 RESID 5 (E): C 176.100 176.100 175.398 0.702 RESID 5 (E): CA 56.600 56.600 56.109 0.491 RESID 5 (E): CB 30.300 30.300 30.598 -0.298 RESID 5 (E): H 8.400 8.400 8.131 0.269 RESID 6 (S): N 116.200 116.200 116.170 0.030 RESID 6 (S): HA 4.350 4.350 4.383 -0.033 RESID 6 (S): C 174.300 174.300 174.315 -0.015 RESID 6 (S): CA 58.200 58.200 58.431 -0.231 RESID 6 (S): CB 63.800 63.800 63.679 0.121 RESID 6 (S): H 8.270 8.270 7.877 0.393 RESID 7 (V): N 119.800 119.800 125.368 -5.568 RESID 7 (V): HA 4.300 4.300 4.268 0.032 RESID 7 (V): C 175.500 175.500 175.684 -0.184 RESID 7 (V): CA 61.700 61.700 61.903 -0.203 RESID 7 (V): CB 32.800 32.800 32.413 0.388 RESID 7 (V): H 7.840 7.840 8.321 -0.481 RESID 8 (S): N 117.800 117.800 123.791 -5.991 RESID 8 (S): HA 4.240 4.240 4.839 -0.599 RESID 8 (S): C 172.500 172.500 173.559 -1.059 RESID 8 (S): CA 58.500 58.500 58.269 0.231 RESID 8 (S): CB 63.600 63.600 63.580 0.020 RESID 8 (S): H 8.530 8.530 8.789 -0.259 RESID 9 (R): N 123.000 123.000 121.695 1.305 RESID 9 (R): HA 5.500 5.500 5.068 0.432 RESID 9 (R): C 175.000 175.000 175.037 -0.037 RESID 9 (R): CA 54.300 54.300 54.671 -0.371 RESID 9 (R): CB 33.400 33.400 32.674 0.726 RESID 9 (R): H 7.350 7.350 8.451 -1.101 RESID 10 (I): N 114.000 114.000 120.960 -6.960 RESID 10 (I): HA 4.820 4.820 4.129 0.691 RESID 10 (I): C 173.000 173.000 174.753 -1.753 RESID 10 (I): CA 59.400 59.400 62.048 -2.648 RESID 10 (I): CB 40.900 40.900 38.952 1.948 RESID 10 (I): H 8.830 8.830 8.414 0.416 RESID 11 (Y): N 123.400 123.400 127.501 -4.101 RESID 11 (Y): HA 4.930 4.930 4.912 0.018 RESID 11 (Y): C 173.000 173.000 173.316 -0.316 RESID 11 (Y): CA 56.000 56.000 55.593 0.407 RESID 11 (Y): CB 40.900 40.900 41.369 -0.469 RESID 11 (Y): H 8.690 8.690 8.015 0.675 RESID 12 (V): N 126.300 126.300 122.864 3.436 RESID 12 (V): HA 4.560 4.560 4.667 -0.107 RESID 12 (V): C 174.100 174.100 173.543 0.557 RESID 12 (V): CA 60.200 60.200 59.276 0.924 RESID 12 (V): CB 33.400 33.400 34.950 -1.550 RESID 12 (V): H 8.370 8.370 7.679 0.691 RESID 13 (G): N 113.000 113.000 111.018 1.982 RESID 13 (G): C 173.100 173.100 172.811 0.289 RESID 13 (G): CA 43.300 43.300 44.224 -0.923 RESID 13 (G): H 9.350 9.350 8.693 0.657 RESID 14 (N): N 113.900 113.900 117.720 -3.820 RESID 14 (N): HA 4.280 4.280 4.283 -0.003 RESID 14 (N): C 175.800 175.800 175.036 0.764 RESID 14 (N): CA 53.600 53.600 54.160 -0.560 RESID 14 (N): CB 37.700 37.700 38.030 -0.330 RESID 14 (N): H 8.800 8.800 8.647 0.153 RESID 15 (L): N 115.800 115.800 119.333 -3.533 RESID 15 (L): HA 4.990 4.990 4.444 0.546 RESID 15 (L): CA 55.600 55.600 53.714 1.886 RESID 15 (L): CB 41.600 41.600 41.908 -0.308 RESID 15 (L): H 7.150 7.150 7.720 -0.570 RESID 16 (P): HA 4.070 4.070 4.543 -0.473 RESID 16 (P): C 171.500 171.500 178.369 -6.869 RESID 16 (P): CA 62.500 62.500 63.170 -0.670 RESID 16 (P): CB 32.000 32.000 32.288 -0.287 RESID 17 (S): N 115.200 115.200 118.785 -3.585 RESID 17 (S): HA 4.300 4.300 4.045 0.255 RESID 17 (S): C 174.200 174.200 173.954 0.246 RESID 17 (S): CA 58.200 58.200 59.133 -0.933 RESID 17 (S): CB 63.900 63.900 63.245 0.656 RESID 17 (S): H 8.470 8.470 8.787 -0.317 RESID 18 (H): N 120.800 120.800 118.291 2.509 RESID 18 (H): HA 4.550 4.550 4.238 0.312 RESID 18 (H): C 175.100 175.100 173.037 2.063 RESID 18 (H): CA 55.500 55.500 57.138 -1.638 RESID 18 (H): CB 29.300 29.300 29.836 -0.536 RESID 18 (H): H 8.540 8.540 7.823 0.717 RESID 19 (V): N 115.700 115.700 118.173 -2.473 RESID 19 (V): HA 4.260 4.260 4.215 0.045 RESID 19 (V): C 174.000 174.000 175.689 -1.689 RESID 19 (V): CA 61.900 61.900 61.281 0.619 RESID 19 (V): CB 32.600 32.600 33.045 -0.445 RESID 19 (V): H 6.650 6.650 8.168 -1.518 RESID 20 (S): N 118.800 118.800 121.195 -2.395 RESID 20 (S): HA 4.710 4.710 4.436 0.274 RESID 20 (S): C 175.900 175.900 176.011 -0.111 RESID 20 (S): CA 55.800 55.800 57.521 -1.721 RESID 20 (S): CB 66.600 66.600 64.742 1.858 RESID 20 (S): H 8.930 8.930 8.227 0.703 RESID 21 (S): N 117.100 117.100 117.318 -0.218 RESID 21 (S): HA 3.880 3.880 4.132 -0.252 RESID 21 (S): C 176.200 176.200 176.670 -0.470 RESID 21 (S): CA 62.300 62.300 61.237 1.063 RESID 21 (S): CB 66.800 66.800 62.680 4.120 RESID 21 (S): H 9.080 9.080 8.850 0.230 RESID 22 (R): N 121.200 121.200 122.210 -1.010 RESID 22 (R): HA 3.990 3.990 4.130 -0.140 RESID 22 (R): C 177.900 177.900 177.988 -0.088 RESID 22 (R): CA 58.700 58.700 59.028 -0.328 RESID 22 (R): CB 29.600 29.600 30.058 -0.458 RESID 22 (R): H 7.940 7.940 8.353 -0.413 RESID 23 (D): N 118.800 118.800 120.009 -1.209 RESID 23 (D): HA 4.390 4.390 4.495 -0.105 RESID 23 (D): C 179.200 179.200 178.839 0.361 RESID 23 (D): CA 57.300 57.300 57.151 0.148 RESID 23 (D): CB 41.000 41.000 40.400 0.600 RESID 23 (D): H 7.480 7.480 7.991 -0.511 RESID 24 (V): N 119.500 119.500 120.499 -0.999 RESID 24 (V): HA 3.370 3.370 3.807 -0.437 RESID 24 (V): C 177.500 177.500 177.695 -0.195 RESID 24 (V): CA 66.900 66.900 67.223 -0.323 RESID 24 (V): CB 31.400 31.400 31.768 -0.368 RESID 24 (V): H 7.450 7.450 8.526 -1.076 RESID 25 (E): N 121.400 121.400 119.423 1.977 RESID 25 (E): HA 3.570 3.570 3.966 -0.396 RESID 25 (E): C 178.400 178.400 179.010 -0.610 RESID 25 (E): CA 60.600 60.600 59.867 0.733 RESID 25 (E): CB 29.600 29.600 29.490 0.110 RESID 25 (E): H 8.580 8.580 8.117 0.463 RESID 26 (N): N 114.800 114.800 117.224 -2.424 RESID 26 (N): HA 4.320 4.320 4.480 -0.160 RESID 26 (N): C 177.400 177.400 177.625 -0.225 RESID 26 (N): CA 55.900 55.900 56.125 -0.225 RESID 26 (N): CB 37.900 37.900 38.734 -0.834 RESID 26 (N): H 8.180 8.180 8.248 -0.068 RESID 27 (E): N 118.900 118.900 119.767 -0.867 RESID 27 (E): HA 4.140 4.140 4.167 -0.027 RESID 27 (E): C 176.400 176.400 179.036 -2.636 RESID 27 (E): CA 57.400 57.400 58.531 -1.131 RESID 27 (E): CB 29.400 29.400 29.878 -0.478 RESID 27 (E): H 7.340 7.340 8.148 -0.808 RESID 28 (F): N 114.100 114.100 118.889 -4.789 RESID 28 (F): HA 4.550 4.550 4.349 0.201 RESID 28 (F): C 176.300 176.300 177.810 -1.510 RESID 28 (F): CA 60.000 60.000 60.950 -0.950 RESID 28 (F): CB 40.800 40.800 38.746 2.054 RESID 28 (F): H 7.660 7.660 8.393 -0.733 RESID 29 (R): N 121.700 121.700 119.162 2.538 RESID 29 (R): HA 4.410 4.410 4.347 0.063 RESID 29 (R): C 177.100 177.100 177.332 -0.232 RESID 29 (R): CA 58.200 58.200 58.867 -0.667 RESID 29 (R): CB 29.300 29.300 30.357 -1.056 RESID 29 (R): H 8.120 8.120 7.881 0.239 RESID 30 (K): N 117.200 117.200 116.636 0.564 RESID 30 (K): HA 3.830 3.830 4.200 -0.370 RESID 30 (K): C 177.100 177.100 178.448 -1.348 RESID 30 (K): CA 57.800 57.800 57.916 -0.117 RESID 30 (K): CB 31.100 31.100 32.215 -1.115 RESID 30 (K): H 7.630 7.630 7.657 -0.027 RESID 31 (Y): N 117.100 117.100 119.539 -2.439 RESID 31 (Y): HA 4.150 4.150 4.378 -0.228 RESID 31 (Y): C 174.400 174.400 175.991 -1.591 RESID 31 (Y): CA 59.900 59.900 59.966 -0.066 RESID 31 (Y): CB 37.900 37.900 39.759 -1.859 RESID 31 (Y): H 7.410 7.410 7.971 -0.561 RESID 32 (G): N 104.100 104.100 103.264 0.836 RESID 32 (G): C 177.000 177.000 172.148 4.852 RESID 32 (G): CA 44.500 44.500 44.253 0.247 RESID 32 (G): H 7.240 7.240 7.684 -0.445 RESID 33 (N): N 115.300 115.300 119.924 -4.624 RESID 33 (N): HA 4.440 4.440 4.843 -0.403 RESID 33 (N): C 175.500 175.500 175.192 0.308 RESID 33 (N): CA 54.300 54.300 52.931 1.369 RESID 33 (N): CB 38.400 38.400 37.634 0.766 RESID 33 (N): H 8.460 8.460 8.443 0.017 RESID 34 (I): N 126.700 126.700 125.371 1.329 RESID 34 (I): HA 3.790 3.790 4.327 -0.537 RESID 34 (I): C 175.600 175.600 175.987 -0.387 RESID 34 (I): CA 61.300 61.300 62.222 -0.922 RESID 34 (I): CB 40.000 40.000 37.966 2.034 RESID 34 (I): H 8.050 8.050 8.235 -0.185 RESID 35 (L): N 127.400 127.400 128.880 -1.480 RESID 35 (L): HA 4.160 4.160 4.474 -0.314 RESID 35 (L): C 177.200 177.200 176.569 0.631 RESID 35 (L): CA 55.500 55.500 55.596 -0.096 RESID 35 (L): CB 42.700 42.700 43.128 -0.428 RESID 35 (L): H 8.780 8.780 8.829 -0.049 RESID 36 (K): N 117.000 117.000 118.593 -1.593 RESID 36 (K): HA 4.240 4.240 4.599 -0.359 RESID 36 (K): C 173.600 173.600 173.984 -0.384 RESID 36 (K): CA 55.900 55.900 55.544 0.356 RESID 36 (K): CB 36.600 36.600 36.396 0.204 RESID 36 (K): H 7.110 7.110 7.627 -0.517 RESID 37 (C): N 125.400 125.400 119.532 5.868 RESID 37 (C): HA 4.700 4.700 5.563 -0.863 RESID 37 (C): C 171.600 171.600 172.801 -1.201 RESID 37 (C): CA 57.900 57.900 56.459 1.441 RESID 37 (C): CB 27.100 27.100 31.872 -4.772 RESID 37 (C): H 8.610 8.610 8.554 0.056 RESID 38 (D): N 128.200 128.200 120.405 7.795 RESID 38 (D): HA 4.950 4.950 4.971 -0.021 RESID 38 (D): C 174.300 174.300 173.869 0.431 RESID 38 (D): CA 53.200 53.200 53.919 -0.719 RESID 38 (D): CB 44.300 44.300 45.470 -1.170 RESID 38 (D): H 8.290 8.290 9.036 -0.746 RESID 39 (V): N 123.500 123.500 119.758 3.742 RESID 39 (V): HA 4.300 4.300 5.187 -0.887 RESID 39 (V): C 175.000 175.000 174.301 0.699 RESID 39 (V): CA 61.700 61.700 60.511 1.189 RESID 39 (V): CB 33.100 33.100 35.164 -2.064 RESID 39 (V): H 8.380 8.380 8.484 -0.104 RESID 40 (K): N 129.100 129.100 126.971 2.129 RESID 40 (K): HA 4.320 4.320 4.953 -0.633 RESID 40 (K): C 173.700 173.700 174.272 -0.572 RESID 40 (K): CA 53.900 53.900 54.013 -0.113 RESID 40 (K): CB 35.500 35.500 36.769 -1.269 RESID 40 (K): H 8.680 8.680 9.372 -0.692 RESID 41 (K): N 117.300 117.300 119.363 -2.063 RESID 41 (K): HA 4.980 4.980 4.656 0.324 RESID 41 (K): C 177.800 177.800 175.421 2.379 RESID 41 (K): CA 54.600 54.600 54.418 0.182 RESID 41 (K): CB 35.000 35.000 34.948 0.052 RESID 41 (K): H 7.900 7.900 8.363 -0.463 RESID 42 (T): N 113.200 113.200 114.380 -1.180 RESID 42 (T): HA 4.680 4.680 4.745 -0.065 RESID 42 (T): C 176.900 176.900 176.648 0.252 RESID 42 (T): CA 60.200 60.200 60.515 -0.315 RESID 42 (T): CB 71.600 71.600 70.976 0.624 RESID 42 (T): H 8.730 8.730 8.437 0.293 RESID 43 (V): N 120.000 120.000 123.633 -3.633 RESID 43 (V): HA 3.920 3.920 3.975 -0.055 RESID 43 (V): C 177.000 177.000 176.770 0.230 RESID 43 (V): CA 64.700 64.700 64.618 0.082 RESID 43 (V): CB 31.800 31.800 31.582 0.218 RESID 43 (V): H 8.730 8.730 8.406 0.324 RESID 44 (S): N 113.400 113.400 115.456 -2.056 RESID 44 (S): HA 4.360 4.360 4.345 0.015 RESID 44 (S): C 174.800 174.800 175.443 -0.643 RESID 44 (S): CA 58.400 58.400 58.709 -0.309 RESID 44 (S): CB 63.500 63.500 63.501 -0.001 RESID 44 (S): H 7.760 7.760 8.069 -0.309 RESID 45 (G): N 110.200 110.200 108.457 1.743 RESID 45 (G): C 173.500 173.500 173.847 -0.347 RESID 45 (G): CA 45.300 45.300 44.695 0.605 RESID 45 (G): H 7.820 7.820 7.685 0.135 RESID 46 (A): N 123.900 123.900 122.416 1.484 RESID 46 (A): HA 4.390 4.390 4.254 0.136 RESID 46 (A): C 176.100 176.100 175.594 0.506 RESID 46 (A): CA 51.900 51.900 51.968 -0.068 RESID 46 (A): CB 19.800 19.800 20.209 -0.409 RESID 46 (A): H 7.440 7.440 7.827 -0.387 RESID 47 (A): N 123.100 123.100 123.455 -0.355 RESID 47 (A): HA 5.200 5.200 4.687 0.513 RESID 47 (A): C 176.100 176.100 175.494 0.606 RESID 47 (A): CA 50.900 50.900 49.798 1.101 RESID 47 (A): CB 21.900 21.900 21.934 -0.034 RESID 47 (A): H 8.350 8.350 7.980 0.370 RESID 48 (F): N 118.700 118.700 115.333 3.367 RESID 48 (F): HA 5.030 5.030 5.232 -0.202 RESID 48 (F): C 171.600 171.600 173.475 -1.875 RESID 48 (F): CA 55.700 55.700 56.322 -0.622 RESID 48 (F): CB 41.200 41.200 42.374 -1.174 RESID 48 (F): H 8.550 8.550 8.819 -0.269 RESID 49 (A): N 120.400 120.400 122.588 -2.188 RESID 49 (A): HA 5.330 5.330 5.435 -0.105 RESID 49 (A): C 175.500 175.500 175.068 0.432 RESID 49 (A): CA 49.300 49.300 49.840 -0.540 RESID 49 (A): CB 23.700 23.700 21.848 1.852 RESID 49 (A): H 9.240 9.240 8.841 0.399 RESID 50 (F): N 115.000 115.000 118.633 -3.633 RESID 50 (F): HA 5.600 5.600 5.342 0.258 RESID 50 (F): C 176.000 176.000 174.324 1.676 RESID 50 (F): CA 56.500 56.500 56.347 0.152 RESID 50 (F): CB 42.200 42.200 43.128 -0.928 RESID 50 (F): H 7.920 7.920 9.009 -1.089 RESID 51 (I): N 123.000 123.000 121.075 1.925 RESID 51 (I): HA 4.450 4.450 4.434 0.016 RESID 51 (I): C 173.700 173.700 174.093 -0.393 RESID 51 (I): CA 60.200 60.200 60.319 -0.119 RESID 51 (I): CB 40.700 40.700 41.555 -0.855 RESID 51 (I): H 8.490 8.490 8.244 0.246 RESID 52 (E): N 126.600 126.600 125.955 0.645 RESID 52 (E): HA 4.770 4.770 4.849 -0.079 RESID 52 (E): C 175.300 175.300 174.810 0.490 RESID 52 (E): CA 54.700 54.700 54.486 0.214 RESID 52 (E): CB 31.500 31.500 32.481 -0.981 RESID 52 (E): H 8.610 8.610 8.772 -0.162 RESID 53 (F): N 126.100 126.100 123.708 2.392 RESID 53 (F): HA 4.800 4.800 4.914 -0.114 RESID 53 (F): C 175.400 175.400 176.233 -0.833 RESID 53 (F): CA 58.200 58.200 55.779 2.421 RESID 53 (F): CB 40.900 40.900 42.231 -1.331 RESID 53 (F): H 8.800 8.800 8.194 0.606 RESID 54 (E): N 120.700 120.700 119.277 1.423 RESID 54 (E): HA 3.930 3.930 4.163 -0.233 RESID 54 (E): C 175.300 175.300 176.196 -0.896 RESID 54 (E): CA 59.100 59.100 57.630 1.470 RESID 54 (E): CB 30.800 30.800 30.168 0.632 RESID 54 (E): H 8.160 8.160 8.949 -0.789 RESID 55 (D): N 117.900 117.900 119.824 -1.924 RESID 55 (D): HA 4.920 4.920 4.817 0.103 RESID 55 (D): C 176.400 176.400 175.407 0.993 RESID 55 (D): CA 52.400 52.400 53.326 -0.926 RESID 55 (D): CB 44.400 44.400 42.199 2.201 RESID 55 (D): H 8.740 8.740 8.045 0.695 RESID 56 (A): N 128.900 128.900 126.521 2.379 RESID 56 (A): HA 3.830 3.830 3.576 0.254 RESID 56 (A): C 179.800 179.800 178.740 1.060 RESID 56 (A): CA 55.200 55.200 54.956 0.244 RESID 56 (A): CB 18.900 18.900 18.902 -0.003 RESID 56 (A): H 8.800 8.800 8.578 0.222 RESID 57 (R): N 119.200 119.200 116.958 2.242 RESID 57 (R): HA 3.890 3.890 4.146 -0.256 RESID 57 (R): C 178.000 178.000 177.095 0.905 RESID 57 (R): CA 58.900 58.900 58.233 0.667 RESID 57 (R): CB 29.300 29.300 28.639 0.661 RESID 57 (R): H 8.950 8.950 8.578 0.372 RESID 58 (D): N 120.900 120.900 120.448 0.452 RESID 58 (D): HA 4.090 4.090 4.515 -0.425 RESID 58 (D): C 176.700 176.700 177.389 -0.689 RESID 58 (D): CA 56.500 56.500 56.612 -0.112 RESID 58 (D): CB 39.900 39.900 40.786 -0.886 RESID 58 (D): H 7.020 7.020 7.584 -0.564 RESID 59 (A): N 119.700 119.700 121.949 -2.249 RESID 59 (A): HA 3.080 3.080 4.496 -1.416 RESID 59 (A): C 178.100 178.100 179.573 -1.473 RESID 59 (A): CA 54.300 54.300 54.488 -0.188 RESID 59 (A): CB 18.400 18.400 18.842 -0.442 RESID 59 (A): H 6.440 6.440 7.375 -0.935 RESID 60 (A): N 117.600 117.600 121.199 -3.599 RESID 60 (A): HA 3.830 3.830 4.124 -0.294 RESID 60 (A): C 180.900 180.900 179.059 1.841 RESID 60 (A): CA 54.900 54.900 55.570 -0.670 RESID 60 (A): CB 17.700 17.700 18.446 -0.746 RESID 60 (A): H 7.330 7.330 8.583 -1.253 RESID 61 (D): N 120.100 120.100 117.752 2.348 RESID 61 (D): HA 4.210 4.210 4.458 -0.248 RESID 61 (D): C 176.700 176.700 177.678 -0.978 RESID 61 (D): CA 57.100 57.100 56.596 0.504 RESID 61 (D): CB 40.100 40.100 40.706 -0.606 RESID 61 (D): H 7.590 7.590 8.134 -0.544 RESID 62 (A): N 122.200 122.200 121.194 1.006 RESID 62 (A): HA 2.420 2.420 4.064 -1.644 RESID 62 (A): C 179.300 179.300 178.651 0.649 RESID 62 (A): CA 54.600 54.600 53.753 0.847 RESID 62 (A): CB 19.100 19.100 18.755 0.345 RESID 62 (A): H 7.440 7.440 7.340 0.100 RESID 63 (I): N 116.700 116.700 118.883 -2.183 RESID 63 (I): HA 3.240 3.240 4.295 -1.055 RESID 63 (I): C 177.800 177.800 177.909 -0.109 RESID 63 (I): CA 65.600 65.600 62.617 2.983 RESID 63 (I): CB 38.900 38.900 38.326 0.574 RESID 63 (I): H 7.540 7.540 8.437 -0.897 RESID 64 (K): N 117.400 117.400 120.267 -2.867 RESID 64 (K): HA 3.900 3.900 4.085 -0.185 RESID 64 (K): C 178.900 178.900 178.369 0.531 RESID 64 (K): CA 58.800 58.800 59.051 -0.251 RESID 64 (K): CB 32.600 32.600 31.487 1.113 RESID 64 (K): H 7.490 7.490 8.368 -0.878 RESID 65 (E): N 113.800 113.800 118.236 -4.436 RESID 65 (E): HA 4.160 4.160 4.244 -0.084 RESID 65 (E): C 178.300 178.300 177.549 0.751 RESID 65 (E): CA 58.300 58.300 58.241 0.059 RESID 65 (E): CB 30.700 30.700 28.684 2.016 RESID 65 (E): H 7.960 7.960 8.154 -0.194 RESID 66 (K): N 114.700 114.700 117.658 -2.958 RESID 66 (K): HA 4.470 4.470 4.573 -0.103 RESID 66 (K): C 177.500 177.500 176.352 1.148 RESID 66 (K): CA 54.400 54.400 54.950 -0.549 RESID 66 (K): CB 33.000 33.000 32.015 0.985 RESID 66 (K): H 8.050 8.050 7.665 0.385 RESID 67 (D): N 118.800 118.800 120.462 -1.662 RESID 67 (D): HA 4.220 4.220 4.491 -0.271 RESID 67 (D): C 177.700 177.700 177.677 0.023 RESID 67 (D): CA 58.400 58.400 54.291 4.109 RESID 67 (D): CB 41.400 41.400 41.241 0.159 RESID 67 (D): H 7.620 7.620 7.523 0.097 RESID 68 (G): N 115.600 115.600 108.027 7.573 RESID 68 (G): C 173.800 173.800 174.743 -0.943 RESID 68 (G): CA 45.900 45.900 44.916 0.984 RESID 68 (G): H 8.470 8.470 8.589 -0.119 RESID 69 (C): N 119.200 119.200 120.635 -1.435 RESID 69 (C): HA 4.160 4.160 4.760 -0.600 RESID 69 (C): C 172.600 172.600 174.856 -2.256 RESID 69 (C): CA 58.000 58.000 57.920 0.080 RESID 69 (C): CB 28.700 28.700 29.014 -0.314 RESID 69 (C): H 7.890 7.890 8.117 -0.227 RESID 70 (D): N 122.200 122.200 126.007 -3.807 RESID 70 (D): HA 4.830 4.830 5.006 -0.176 RESID 70 (D): C 176.400 176.400 175.255 1.145 RESID 70 (D): CA 54.700 54.700 54.206 0.494 RESID 70 (D): CB 42.700 42.700 42.529 0.171 RESID 70 (D): H 8.360 8.360 8.762 -0.402 RESID 71 (F): N 127.600 127.600 119.950 7.650 RESID 71 (F): HA 4.600 4.600 5.015 -0.415 RESID 71 (F): C 173.600 173.600 174.997 -1.397 RESID 71 (F): CA 56.800 56.800 56.639 0.161 RESID 71 (F): CB 40.700 40.700 41.550 -0.850 RESID 71 (F): H 9.390 9.390 7.868 1.522 RESID 72 (E): N 123.900 123.900 120.572 3.328 RESID 72 (E): HA 3.540 3.540 4.054 -0.514 RESID 72 (E): C 175.500 175.500 176.538 -1.038 RESID 72 (E): CA 56.700 56.700 56.305 0.395 RESID 72 (E): CB 27.300 27.300 29.298 -1.998 RESID 72 (E): H 8.940 8.940 9.111 -0.171 RESID 73 (G): N 105.200 105.200 111.610 -6.410 RESID 73 (G): C 174.100 174.100 174.263 -0.163 RESID 73 (G): CA 45.600 45.600 44.817 0.783 RESID 73 (G): H 8.350 8.350 8.523 -0.173 RESID 74 (N): N 121.000 121.000 122.820 -1.820 RESID 74 (N): HA 4.760 4.760 4.729 0.031 RESID 74 (N): C 174.000 174.000 174.042 -0.042 RESID 74 (N): CA 50.900 50.900 53.460 -2.560 RESID 74 (N): CB 39.700 39.700 39.283 0.417 RESID 74 (N): H 7.740 7.740 8.307 -0.567 RESID 75 (K): N 121.400 121.400 117.413 3.987 RESID 75 (K): HA 4.470 4.470 4.776 -0.306 RESID 75 (K): C 176.900 176.900 174.490 2.410 RESID 75 (K): CA 55.300 55.300 55.400 -0.100 RESID 75 (K): CB 31.900 31.900 33.368 -1.468 RESID 75 (K): H 8.380 8.380 8.219 0.161 RESID 76 (L): N 127.400 127.400 124.259 3.141 RESID 76 (L): HA 4.430 4.430 4.649 -0.219 RESID 76 (L): C 177.600 177.600 174.532 3.068 RESID 76 (L): CA 55.300 55.300 55.570 -0.270 RESID 76 (L): CB 43.100 43.100 46.132 -3.032 RESID 76 (L): H 8.950 8.950 8.203 0.747 RESID 77 (R): N 121.800 121.800 125.273 -3.473 RESID 77 (R): HA 4.900 4.900 5.000 -0.100 RESID 77 (R): C 174.700 174.700 173.694 1.006 RESID 77 (R): CA 54.000 54.000 55.026 -1.026 RESID 77 (R): CB 32.300 32.300 33.127 -0.827 RESID 77 (R): H 7.530 7.530 9.015 -1.485 RESID 78 (V): N 127.000 127.000 125.100 1.900 RESID 78 (V): HA 5.280 5.280 4.528 0.752 RESID 78 (V): C 174.200 174.200 174.268 -0.068 RESID 78 (V): CA 61.200 61.200 61.451 -0.251 RESID 78 (V): CB 33.400 33.400 35.139 -1.739 RESID 78 (V): H 9.660 9.660 8.623 1.037 RESID 79 (E): N 121.900 121.900 126.383 -4.483 RESID 79 (E): HA 4.710 4.710 4.651 0.059 RESID 79 (E): C 174.600 174.600 173.919 0.681 RESID 79 (E): CA 53.900 53.900 55.628 -1.728 RESID 79 (E): CB 34.400 34.400 34.436 -0.036 RESID 79 (E): H 8.980 8.980 8.255 0.725 RESID 80 (V): N 121.300 121.300 124.193 -2.893 RESID 80 (V): HA 4.370 4.370 4.497 -0.127 RESID 80 (V): CA 61.000 61.000 58.085 2.915 RESID 80 (V): CB 32.100 32.100 34.499 -2.399 RESID 80 (V): H 8.410 8.410 8.431 -0.021 RESID 81 (P): HA 4.260 4.260 4.396 -0.136 RESID 81 (P): C 176.100 176.100 176.959 -0.859 RESID 81 (P): CA 63.100 63.100 64.703 -1.603 RESID 81 (P): CB 32.100 32.100 31.720 0.380 RESID 82 (F): N 122.200 122.200 115.094 7.106 RESID 82 (F): HA 4.290 4.290 4.839 -0.549 RESID 82 (F): C 175.300 175.300 175.076 0.224 RESID 82 (F): CA 58.100 58.100 55.513 2.587 RESID 82 (F): CB 39.400 39.400 37.042 2.358 RESID 82 (F): H 8.150 8.150 7.895 0.255 RESID 83 (N): N 120.800 120.800 118.913 1.887 RESID 83 (N): HA 4.440 4.440 4.345 0.095 RESID 83 (N): C 174.100 174.100 175.653 -1.553 RESID 83 (N): CA 52.700 52.700 54.459 -1.759 RESID 83 (N): CB 38.700 38.700 38.459 0.241 RESID 83 (N): H 8.110 8.110 7.857 0.253 RESID 84 (A): N 123.700 123.700 120.827 2.873 RESID 84 (A): HA 4.080 4.080 4.563 -0.483 RESID 84 (A): C 177.100 177.100 176.694 0.406 RESID 84 (A): CA 52.400 52.400 50.948 1.452 RESID 84 (A): CB 19.100 19.100 21.473 -2.373 RESID 84 (A): H 8.020 8.020 7.534 0.486 RESID 85 (R): N 120.200 120.200 119.766 0.434 RESID 85 (R): HA 4.150 4.150 4.202 -0.052 RESID 85 (R): C 175.200 175.200 176.273 -1.073 RESID 85 (R): CA 56.000 56.000 58.087 -2.087 RESID 85 (R): CB 30.800 30.800 30.699 0.101 RESID 85 (R): H 8.040 8.040 8.657 -0.617 N HA C CA CB H RESID 1 (M): 1.737 0.221 0.084 -0.192 1.980 -0.099 RESID 2 (V): 6.017 -0.042 -0.390 -0.808 -0.365 0.150 RESID 3 (I): 8.553 -0.620 -0.092 -0.855 -0.334 0.044 RESID 4 (R): 5.560 -0.412 0.319 -0.173 0.167 0.147 RESID 5 (E): 1.798 -0.321 0.702 0.491 -0.298 0.269 RESID 6 (S): 0.030 -0.033 -0.015 -0.231 0.121 0.393 RESID 7 (V): -5.568 0.032 -0.184 -0.203 0.388 -0.481 RESID 8 (S): -5.991 -0.599 -1.059 0.231 0.020 -0.259 RESID 9 (R): 1.305 0.432 -0.037 -0.371 0.726 -1.101 RESID 10 (I): -6.960 0.691 -1.753 -2.648 1.948 0.416 RESID 11 (Y): -4.101 0.018 -0.316 0.407 -0.469 0.675 RESID 12 (V): 3.436 -0.107 0.557 0.924 -1.550 0.691 RESID 13 (G): 1.982 ----- 0.289 -0.923 ----- 0.657 RESID 14 (N): -3.820 -0.003 0.764 -0.560 -0.330 0.153 RESID 15 (L): -3.533 0.546 ----- 1.886 -0.308 -0.570 RESID 16 (P): ----- -0.473 -6.869 -0.670 -0.287 ----- RESID 17 (S): -3.585 0.255 0.246 -0.933 0.656 -0.317 RESID 18 (H): 2.509 0.312 2.063 -1.638 -0.536 0.717 RESID 19 (V): -2.473 0.045 -1.689 0.619 -0.445 -1.518 RESID 20 (S): -2.395 0.274 -0.111 -1.721 1.858 0.703 RESID 21 (S): -0.218 -0.252 -0.470 1.063 4.120 0.230 RESID 22 (R): -1.010 -0.140 -0.088 -0.328 -0.458 -0.413 RESID 23 (D): -1.209 -0.105 0.361 0.148 0.600 -0.511 RESID 24 (V): -0.999 -0.437 -0.195 -0.323 -0.368 -1.076 RESID 25 (E): 1.977 -0.396 -0.610 0.733 0.110 0.463 RESID 26 (N): -2.424 -0.160 -0.225 -0.225 -0.834 -0.068 RESID 27 (E): -0.867 -0.027 -2.636 -1.131 -0.478 -0.808 RESID 28 (F): -4.789 0.201 -1.510 -0.950 2.054 -0.733 RESID 29 (R): 2.538 0.063 -0.232 -0.667 -1.056 0.239 RESID 30 (K): 0.564 -0.370 -1.348 -0.117 -1.115 -0.027 RESID 31 (Y): -2.439 -0.228 -1.591 -0.066 -1.859 -0.561 RESID 32 (G): 0.836 ----- 4.852 0.247 ----- -0.445 RESID 33 (N): -4.624 -0.403 0.308 1.369 0.766 0.017 RESID 34 (I): 1.329 -0.537 -0.387 -0.922 2.034 -0.185 RESID 35 (L): -1.480 -0.314 0.631 -0.096 -0.428 -0.049 RESID 36 (K): -1.593 -0.359 -0.384 0.356 0.204 -0.517 RESID 37 (C): 5.868 -0.863 -1.201 1.441 -4.772 0.056 RESID 38 (D): 7.795 -0.021 0.431 -0.719 -1.170 -0.746 RESID 39 (V): 3.742 -0.887 0.699 1.189 -2.064 -0.104 RESID 40 (K): 2.129 -0.633 -0.572 -0.113 -1.269 -0.692 RESID 41 (K): -2.063 0.324 2.379 0.182 0.052 -0.463 RESID 42 (T): -1.180 -0.065 0.252 -0.315 0.624 0.293 RESID 43 (V): -3.633 -0.055 0.230 0.082 0.218 0.324 RESID 44 (S): -2.056 0.015 -0.643 -0.309 -0.001 -0.309 RESID 45 (G): 1.743 ----- -0.347 0.605 ----- 0.135 RESID 46 (A): 1.484 0.136 0.506 -0.068 -0.409 -0.387 RESID 47 (A): -0.355 0.513 0.606 1.101 -0.034 0.370 RESID 48 (F): 3.367 -0.202 -1.875 -0.622 -1.174 -0.269 RESID 49 (A): -2.188 -0.105 0.432 -0.540 1.852 0.399 RESID 50 (F): -3.633 0.258 1.676 0.152 -0.928 -1.089 RESID 51 (I): 1.925 0.016 -0.393 -0.119 -0.855 0.246 RESID 52 (E): 0.645 -0.079 0.490 0.214 -0.981 -0.162 RESID 53 (F): 2.392 -0.114 -0.833 2.421 -1.331 0.606 RESID 54 (E): 1.423 -0.233 -0.896 1.470 0.632 -0.789 RESID 55 (D): -1.924 0.103 0.993 -0.926 2.201 0.695 RESID 56 (A): 2.379 0.254 1.060 0.244 -0.003 0.222 RESID 57 (R): 2.242 -0.256 0.905 0.667 0.661 0.372 RESID 58 (D): 0.452 -0.425 -0.689 -0.112 -0.886 -0.564 RESID 59 (A): -2.249 -1.416 -1.473 -0.188 -0.442 -0.935 RESID 60 (A): -3.599 -0.294 1.841 -0.670 -0.746 -1.253 RESID 61 (D): 2.348 -0.248 -0.978 0.504 -0.606 -0.544 RESID 62 (A): 1.006 -1.644 0.649 0.847 0.345 0.100 RESID 63 (I): -2.183 -1.055 -0.109 2.983 0.574 -0.897 RESID 64 (K): -2.867 -0.185 0.531 -0.251 1.113 -0.878 RESID 65 (E): -4.436 -0.084 0.751 0.059 2.016 -0.194 RESID 66 (K): -2.958 -0.103 1.148 -0.549 0.985 0.385 RESID 67 (D): -1.662 -0.271 0.023 4.109 0.159 0.097 RESID 68 (G): 7.573 ----- -0.943 0.984 ----- -0.119 RESID 69 (C): -1.435 -0.600 -2.256 0.080 -0.314 -0.227 RESID 70 (D): -3.807 -0.176 1.145 0.494 0.171 -0.402 RESID 71 (F): 7.650 -0.415 -1.397 0.161 -0.850 1.522 RESID 72 (E): 3.328 -0.514 -1.038 0.395 -1.998 -0.171 RESID 73 (G): -6.410 ----- -0.163 0.783 ----- -0.173 RESID 74 (N): -1.820 0.031 -0.042 -2.560 0.417 -0.567 RESID 75 (K): 3.987 -0.306 2.410 -0.100 -1.468 0.161 RESID 76 (L): 3.141 -0.219 3.068 -0.270 -3.032 0.747 RESID 77 (R): -3.473 -0.100 1.006 -1.026 -0.827 -1.485 RESID 78 (V): 1.900 0.752 -0.068 -0.251 -1.739 1.037 RESID 79 (E): -4.483 0.059 0.681 -1.728 -0.036 0.725 RESID 80 (V): -2.893 -0.127 ----- 2.915 -2.399 -0.021 RESID 81 (P): ----- -0.136 -0.859 -1.603 0.380 ----- RESID 82 (F): 7.106 -0.549 0.224 2.587 2.358 0.255 RESID 83 (N): 1.887 0.095 -1.553 -1.759 0.241 0.253 RESID 84 (A): 2.873 -0.483 0.406 1.452 -2.373 0.486 RESID 85 (R): 0.434 -0.052 -1.073 -2.087 0.101 -0.617 DATA CS_STAT_INFO N RMS: 3.505 ppm Count: 83 Average Difference: 0.005 +/- 3.526 ppm DATA CS_STAT_INFO HA RMS: 0.443 ppm Count: 91 Average Difference: 0.131 +/- 0.425 ppm DATA CS_STAT_INFO C RMS: 1.401 ppm Count: 84 Average Difference: 0.093 +/- 1.406 ppm DATA CS_STAT_INFO CA RMS: 1.162 ppm Count: 86 Average Difference: -0.015 +/- 1.169 ppm DATA CS_STAT_INFO CB RMS: 1.323 ppm Count: 81 Average Difference: 0.152 +/- 1.323 ppm DATA CS_STAT_INFO HN RMS: 0.590 ppm Count: 83 Average Difference: 0.101 +/- 0.585 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 0 (H): HA 4.590 4.590 4.979 -0.389 RESID 0 (H): C 174.000 174.000 175.015 -1.015 RESID 0 (H): CA 55.300 55.300 56.280 -0.980 RESID 0 (H): CB 29.300 29.300 29.748 -0.449 RESID 1 (M): N 122.400 122.400 118.855 3.545 RESID 1 (M): HA 4.340 4.340 4.453 -0.113 RESID 1 (M): C 175.600 175.600 176.938 -1.338 RESID 1 (M): CA 55.600 55.600 56.321 -0.721 RESID 1 (M): CB 32.800 32.800 33.405 -0.605 RESID 1 (M): H 8.310 8.310 8.309 0.001 RESID 2 (V): N 123.200 123.200 117.734 5.466 RESID 2 (V): HA 3.960 3.960 4.084 -0.124 RESID 2 (V): C 175.600 175.600 176.463 -0.863 RESID 2 (V): CA 62.300 62.300 62.501 -0.201 RESID 2 (V): CB 32.300 32.300 32.037 0.263 RESID 2 (V): H 8.180 8.180 7.821 0.359 RESID 3 (I): N 126.200 126.200 117.541 8.659 RESID 3 (I): HA 4.050 4.050 3.833 0.216 RESID 3 (I): C 175.800 175.800 175.043 0.757 RESID 3 (I): CA 60.700 60.700 61.797 -1.097 RESID 3 (I): CB 38.300 38.300 36.182 2.118 RESID 3 (I): H 8.230 8.230 8.396 -0.166 RESID 4 (R): N 126.100 126.100 120.837 5.263 RESID 4 (R): HA 4.180 4.180 4.555 -0.375 RESID 4 (R): C 175.900 175.900 174.926 0.974 RESID 4 (R): CA 56.000 56.000 56.348 -0.348 RESID 4 (R): CB 30.700 30.700 31.043 -0.343 RESID 4 (R): H 8.360 8.360 8.230 0.130 RESID 5 (E): N 122.200 122.200 120.007 2.193 RESID 5 (E): HA 4.140 4.140 4.642 -0.502 RESID 5 (E): C 176.100 176.100 175.161 0.939 RESID 5 (E): CA 56.600 56.600 55.337 1.263 RESID 5 (E): CB 30.300 30.300 30.550 -0.250 RESID 5 (E): H 8.400 8.400 8.101 0.299 RESID 6 (S): N 116.200 116.200 115.452 0.748 RESID 6 (S): HA 4.350 4.350 4.348 0.002 RESID 6 (S): C 174.300 174.300 173.252 1.048 RESID 6 (S): CA 58.200 58.200 58.437 -0.237 RESID 6 (S): CB 63.800 63.800 63.936 -0.136 RESID 6 (S): H 8.270 8.270 8.482 -0.212 RESID 7 (V): N 119.800 119.800 119.802 -0.002 RESID 7 (V): HA 4.300 4.300 4.362 -0.062 RESID 7 (V): C 175.500 175.500 175.466 0.034 RESID 7 (V): CA 61.700 61.700 61.476 0.224 RESID 7 (V): CB 32.800 32.800 33.378 -0.578 RESID 7 (V): H 7.840 7.840 8.836 -0.996 RESID 8 (S): N 117.800 117.800 116.546 1.254 RESID 8 (S): HA 4.240 4.240 4.580 -0.340 RESID 8 (S): C 172.500 172.500 173.353 -0.853 RESID 8 (S): CA 58.500 58.500 58.074 0.426 RESID 8 (S): CB 63.600 63.600 62.342 1.258 RESID 8 (S): H 8.530 8.530 8.560 -0.030 RESID 9 (R): N 123.000 123.000 127.487 -4.487 RESID 9 (R): HA 5.500 5.500 5.403 0.097 RESID 9 (R): C 175.000 175.000 176.024 -1.024 RESID 9 (R): CA 54.300 54.300 54.726 -0.426 RESID 9 (R): CB 33.400 33.400 33.912 -0.512 RESID 9 (R): H 7.350 7.350 8.356 -1.006 RESID 10 (I): N 114.000 114.000 122.330 -8.330 RESID 10 (I): HA 4.820 4.820 4.037 0.783 RESID 10 (I): C 173.000 173.000 174.400 -1.400 RESID 10 (I): CA 59.400 59.400 61.542 -2.142 RESID 10 (I): CB 40.900 40.900 38.962 1.938 RESID 10 (I): H 8.830 8.830 8.770 0.060 RESID 11 (Y): N 123.400 123.400 126.674 -3.274 RESID 11 (Y): HA 4.930 4.930 4.759 0.171 RESID 11 (Y): C 173.000 173.000 173.305 -0.305 RESID 11 (Y): CA 56.000 56.000 55.611 0.389 RESID 11 (Y): CB 40.900 40.900 41.336 -0.436 RESID 11 (Y): H 8.690 8.690 7.879 0.811 RESID 12 (V): N 126.300 126.300 126.317 -0.017 RESID 12 (V): HA 4.560 4.560 4.400 0.160 RESID 12 (V): C 174.100 174.100 174.322 -0.222 RESID 12 (V): CA 60.200 60.200 60.345 -0.145 RESID 12 (V): CB 33.400 33.400 34.933 -1.533 RESID 12 (V): H 8.370 8.370 7.839 0.531 RESID 13 (G): N 113.000 113.000 109.901 3.099 RESID 13 (G): C 173.100 173.100 172.888 0.212 RESID 13 (G): CA 43.300 43.300 44.020 -0.720 RESID 13 (G): H 9.350 9.350 8.729 0.621 RESID 14 (N): N 113.900 113.900 115.920 -2.020 RESID 14 (N): HA 4.280 4.280 4.090 0.190 RESID 14 (N): C 175.800 175.800 175.250 0.550 RESID 14 (N): CA 53.600 53.600 54.582 -0.982 RESID 14 (N): CB 37.700 37.700 37.495 0.205 RESID 14 (N): H 8.800 8.800 8.077 0.723 RESID 15 (L): N 115.800 115.800 115.212 0.588 RESID 15 (L): HA 4.990 4.990 4.472 0.518 RESID 15 (L): CA 55.600 55.600 53.980 1.620 RESID 15 (L): CB 41.600 41.600 41.302 0.298 RESID 15 (L): H 7.150 7.150 7.119 0.031 RESID 16 (P): HA 4.070 4.070 4.495 -0.425 RESID 16 (P): C 171.500 171.500 177.373 -5.873 RESID 16 (P): CA 62.500 62.500 63.347 -0.847 RESID 16 (P): CB 32.000 32.000 31.471 0.528 RESID 17 (S): N 115.200 115.200 117.510 -2.310 RESID 17 (S): HA 4.300 4.300 4.089 0.211 RESID 17 (S): C 174.200 174.200 173.832 0.368 RESID 17 (S): CA 58.200 58.200 58.872 -0.672 RESID 17 (S): CB 63.900 63.900 63.468 0.432 RESID 17 (S): H 8.470 8.470 8.471 -0.001 RESID 18 (H): N 120.800 120.800 120.692 0.108 RESID 18 (H): HA 4.550 4.550 4.814 -0.264 RESID 18 (H): C 175.100 175.100 174.519 0.581 RESID 18 (H): CA 55.500 55.500 55.334 0.166 RESID 18 (H): CB 29.300 29.300 29.992 -0.693 RESID 18 (H): H 8.540 8.540 8.406 0.134 RESID 19 (V): N 115.700 115.700 121.835 -6.135 RESID 19 (V): HA 4.260 4.260 4.118 0.142 RESID 19 (V): C 174.000 174.000 175.642 -1.642 RESID 19 (V): CA 61.900 61.900 62.586 -0.686 RESID 19 (V): CB 32.600 32.600 32.304 0.296 RESID 19 (V): H 6.650 6.650 7.889 -1.239 RESID 20 (S): N 118.800 118.800 121.284 -2.484 RESID 20 (S): HA 4.710 4.710 4.607 0.103 RESID 20 (S): C 175.900 175.900 175.571 0.329 RESID 20 (S): CA 55.800 55.800 57.739 -1.939 RESID 20 (S): CB 66.600 66.600 64.578 2.022 RESID 20 (S): H 8.930 8.930 8.606 0.324 RESID 21 (S): N 117.100 117.100 121.075 -3.975 RESID 21 (S): HA 3.880 3.880 4.071 -0.191 RESID 21 (S): C 176.200 176.200 176.326 -0.126 RESID 21 (S): CA 62.300 62.300 61.741 0.559 RESID 21 (S): CB 66.800 66.800 63.344 3.456 RESID 21 (S): H 9.080 9.080 9.073 0.007 RESID 22 (R): N 121.200 121.200 117.526 3.674 RESID 22 (R): HA 3.990 3.990 4.244 -0.254 RESID 22 (R): C 177.900 177.900 178.177 -0.277 RESID 22 (R): CA 58.700 58.700 58.502 0.198 RESID 22 (R): CB 29.600 29.600 28.953 0.647 RESID 22 (R): H 7.940 7.940 8.605 -0.665 RESID 23 (D): N 118.800 118.800 121.248 -2.448 RESID 23 (D): HA 4.390 4.390 4.553 -0.163 RESID 23 (D): C 179.200 179.200 178.246 0.954 RESID 23 (D): CA 57.300 57.300 56.923 0.377 RESID 23 (D): CB 41.000 41.000 40.570 0.430 RESID 23 (D): H 7.480 7.480 7.904 -0.424 RESID 24 (V): N 119.500 119.500 119.063 0.437 RESID 24 (V): HA 3.370 3.370 3.691 -0.321 RESID 24 (V): C 177.500 177.500 177.593 -0.093 RESID 24 (V): CA 66.900 66.900 65.786 1.114 RESID 24 (V): CB 31.400 31.400 31.434 -0.035 RESID 24 (V): H 7.450 7.450 7.475 -0.025 RESID 25 (E): N 121.400 121.400 120.855 0.545 RESID 25 (E): HA 3.570 3.570 3.992 -0.422 RESID 25 (E): C 178.400 178.400 178.506 -0.106 RESID 25 (E): CA 60.600 60.600 60.239 0.361 RESID 25 (E): CB 29.600 29.600 29.324 0.276 RESID 25 (E): H 8.580 8.580 8.532 0.048 RESID 26 (N): N 114.800 114.800 115.167 -0.367 RESID 26 (N): HA 4.320 4.320 4.578 -0.258 RESID 26 (N): C 177.400 177.400 176.694 0.706 RESID 26 (N): CA 55.900 55.900 55.272 0.628 RESID 26 (N): CB 37.900 37.900 38.500 -0.600 RESID 26 (N): H 8.180 8.180 7.806 0.374 RESID 27 (E): N 118.900 118.900 120.309 -1.409 RESID 27 (E): HA 4.140 4.140 4.229 -0.089 RESID 27 (E): C 176.400 176.400 178.608 -2.208 RESID 27 (E): CA 57.400 57.400 58.511 -1.111 RESID 27 (E): CB 29.400 29.400 29.912 -0.512 RESID 27 (E): H 7.340 7.340 7.503 -0.163 RESID 28 (F): N 114.100 114.100 119.487 -5.387 RESID 28 (F): HA 4.550 4.550 4.833 -0.283 RESID 28 (F): C 176.300 176.300 178.075 -1.775 RESID 28 (F): CA 60.000 60.000 60.284 -0.284 RESID 28 (F): CB 40.800 40.800 39.001 1.799 RESID 28 (F): H 7.660 7.660 8.245 -0.585 RESID 29 (R): N 121.700 121.700 119.663 2.037 RESID 29 (R): HA 4.410 4.410 4.435 -0.025 RESID 29 (R): C 177.100 177.100 178.227 -1.127 RESID 29 (R): CA 58.200 58.200 59.091 -0.891 RESID 29 (R): CB 29.300 29.300 29.653 -0.353 RESID 29 (R): H 8.120 8.120 8.690 -0.570 RESID 30 (K): N 117.200 117.200 119.878 -2.678 RESID 30 (K): HA 3.830 3.830 4.204 -0.374 RESID 30 (K): C 177.100 177.100 177.335 -0.235 RESID 30 (K): CA 57.800 57.800 58.319 -0.519 RESID 30 (K): CB 31.100 31.100 31.609 -0.509 RESID 30 (K): H 7.630 7.630 7.983 -0.353 RESID 31 (Y): N 117.100 117.100 117.949 -0.849 RESID 31 (Y): HA 4.150 4.150 4.656 -0.506 RESID 31 (Y): C 174.400 174.400 175.283 -0.883 RESID 31 (Y): CA 59.900 59.900 57.668 2.232 RESID 31 (Y): CB 37.900 37.900 38.920 -1.020 RESID 31 (Y): H 7.410 7.410 8.047 -0.637 RESID 32 (G): N 104.100 104.100 106.062 -1.962 RESID 32 (G): C 177.000 177.000 172.491 4.509 RESID 32 (G): CA 44.500 44.500 44.425 0.075 RESID 32 (G): H 7.240 7.240 7.525 -0.285 RESID 33 (N): N 115.300 115.300 118.753 -3.453 RESID 33 (N): HA 4.440 4.440 4.751 -0.311 RESID 33 (N): C 175.500 175.500 174.840 0.660 RESID 33 (N): CA 54.300 54.300 54.211 0.090 RESID 33 (N): CB 38.400 38.400 39.205 -0.805 RESID 33 (N): H 8.460 8.460 8.504 -0.044 RESID 34 (I): N 126.700 126.700 125.156 1.544 RESID 34 (I): HA 3.790 3.790 4.492 -0.702 RESID 34 (I): C 175.600 175.600 175.234 0.366 RESID 34 (I): CA 61.300 61.300 60.535 0.765 RESID 34 (I): CB 40.000 40.000 38.640 1.360 RESID 34 (I): H 8.050 8.050 8.440 -0.390 RESID 35 (L): N 127.400 127.400 128.781 -1.381 RESID 35 (L): HA 4.160 4.160 4.534 -0.374 RESID 35 (L): C 177.200 177.200 176.446 0.754 RESID 35 (L): CA 55.500 55.500 55.367 0.133 RESID 35 (L): CB 42.700 42.700 42.617 0.083 RESID 35 (L): H 8.780 8.780 8.575 0.205 RESID 36 (K): N 117.000 117.000 118.087 -1.087 RESID 36 (K): HA 4.240 4.240 4.503 -0.263 RESID 36 (K): C 173.600 173.600 173.710 -0.110 RESID 36 (K): CA 55.900 55.900 56.184 -0.284 RESID 36 (K): CB 36.600 36.600 35.366 1.234 RESID 36 (K): H 7.110 7.110 7.610 -0.500 RESID 37 (C): N 125.400 125.400 124.745 0.655 RESID 37 (C): HA 4.700 4.700 5.393 -0.693 RESID 37 (C): C 171.600 171.600 172.742 -1.142 RESID 37 (C): CA 57.900 57.900 57.407 0.493 RESID 37 (C): CB 27.100 27.100 29.173 -2.073 RESID 37 (C): H 8.610 8.610 8.909 -0.299 RESID 38 (D): N 128.200 128.200 128.636 -0.436 RESID 38 (D): HA 4.950 4.950 5.108 -0.158 RESID 38 (D): C 174.300 174.300 173.869 0.431 RESID 38 (D): CA 53.200 53.200 53.667 -0.467 RESID 38 (D): CB 44.300 44.300 46.461 -2.161 RESID 38 (D): H 8.290 8.290 9.030 -0.740 RESID 39 (V): N 123.500 123.500 120.739 2.761 RESID 39 (V): HA 4.300 4.300 4.961 -0.661 RESID 39 (V): C 175.000 175.000 175.476 -0.476 RESID 39 (V): CA 61.700 61.700 61.475 0.225 RESID 39 (V): CB 33.100 33.100 34.021 -0.921 RESID 39 (V): H 8.380 8.380 8.565 -0.185 RESID 40 (K): N 129.100 129.100 127.739 1.361 RESID 40 (K): HA 4.320 4.320 5.075 -0.755 RESID 40 (K): C 173.700 173.700 174.864 -1.164 RESID 40 (K): CA 53.900 53.900 54.711 -0.811 RESID 40 (K): CB 35.500 35.500 35.448 0.052 RESID 40 (K): H 8.680 8.680 9.356 -0.676 RESID 41 (K): N 117.300 117.300 120.254 -2.954 RESID 41 (K): HA 4.980 4.980 5.277 -0.297 RESID 41 (K): C 177.800 177.800 175.527 2.273 RESID 41 (K): CA 54.600 54.600 54.649 -0.049 RESID 41 (K): CB 35.000 35.000 35.258 -0.258 RESID 41 (K): H 7.900 7.900 8.371 -0.471 RESID 42 (T): N 113.200 113.200 115.564 -2.364 RESID 42 (T): HA 4.680 4.680 4.736 -0.056 RESID 42 (T): C 176.900 176.900 176.551 0.349 RESID 42 (T): CA 60.200 60.200 60.476 -0.276 RESID 42 (T): CB 71.600 71.600 69.969 1.631 RESID 42 (T): H 8.730 8.730 8.436 0.294 RESID 43 (V): N 120.000 120.000 124.173 -4.173 RESID 43 (V): HA 3.920 3.920 4.019 -0.099 RESID 43 (V): C 177.000 177.000 176.545 0.455 RESID 43 (V): CA 64.700 64.700 64.466 0.234 RESID 43 (V): CB 31.800 31.800 31.726 0.074 RESID 43 (V): H 8.730 8.730 8.551 0.179 RESID 44 (S): N 113.400 113.400 115.492 -2.092 RESID 44 (S): HA 4.360 4.360 4.366 -0.006 RESID 44 (S): C 174.800 174.800 175.445 -0.645 RESID 44 (S): CA 58.400 58.400 58.641 -0.241 RESID 44 (S): CB 63.500 63.500 63.503 -0.003 RESID 44 (S): H 7.760 7.760 8.001 -0.241 RESID 45 (G): N 110.200 110.200 108.496 1.704 RESID 45 (G): C 173.500 173.500 173.808 -0.308 RESID 45 (G): CA 45.300 45.300 44.764 0.536 RESID 45 (G): H 7.820 7.820 7.712 0.108 RESID 46 (A): N 123.900 123.900 122.896 1.004 RESID 46 (A): HA 4.390 4.390 4.223 0.167 RESID 46 (A): C 176.100 176.100 175.845 0.255 RESID 46 (A): CA 51.900 51.900 51.711 0.189 RESID 46 (A): CB 19.800 19.800 19.725 0.075 RESID 46 (A): H 7.440 7.440 7.831 -0.391 RESID 47 (A): N 123.100 123.100 124.775 -1.675 RESID 47 (A): HA 5.200 5.200 5.041 0.159 RESID 47 (A): C 176.100 176.100 175.785 0.315 RESID 47 (A): CA 50.900 50.900 50.390 0.510 RESID 47 (A): CB 21.900 21.900 21.334 0.566 RESID 47 (A): H 8.350 8.350 8.107 0.243 RESID 48 (F): N 118.700 118.700 118.066 0.634 RESID 48 (F): HA 5.030 5.030 5.187 -0.157 RESID 48 (F): C 171.600 171.600 174.210 -2.610 RESID 48 (F): CA 55.700 55.700 56.437 -0.737 RESID 48 (F): CB 41.200 41.200 42.927 -1.727 RESID 48 (F): H 8.550 8.550 8.915 -0.365 RESID 49 (A): N 120.400 120.400 125.238 -4.838 RESID 49 (A): HA 5.330 5.330 5.086 0.244 RESID 49 (A): C 175.500 175.500 175.520 -0.020 RESID 49 (A): CA 49.300 49.300 50.514 -1.214 RESID 49 (A): CB 23.700 23.700 21.256 2.444 RESID 49 (A): H 9.240 9.240 8.688 0.551 RESID 50 (F): N 115.000 115.000 121.782 -6.782 RESID 50 (F): HA 5.600 5.600 5.448 0.152 RESID 50 (F): C 176.000 176.000 174.273 1.727 RESID 50 (F): CA 56.500 56.500 56.664 -0.164 RESID 50 (F): CB 42.200 42.200 43.048 -0.848 RESID 50 (F): H 7.920 7.920 9.117 -1.197 RESID 51 (I): N 123.000 123.000 122.466 0.534 RESID 51 (I): HA 4.450 4.450 4.829 -0.379 RESID 51 (I): C 173.700 173.700 174.583 -0.883 RESID 51 (I): CA 60.200 60.200 60.381 -0.181 RESID 51 (I): CB 40.700 40.700 41.964 -1.264 RESID 51 (I): H 8.490 8.490 8.310 0.180 RESID 52 (E): N 126.600 126.600 125.374 1.226 RESID 52 (E): HA 4.770 4.770 5.200 -0.430 RESID 52 (E): C 175.300 175.300 175.893 -0.593 RESID 52 (E): CA 54.700 54.700 55.739 -1.039 RESID 52 (E): CB 31.500 31.500 31.615 -0.115 RESID 52 (E): H 8.610 8.610 8.826 -0.216 RESID 53 (F): N 126.100 126.100 124.048 2.052 RESID 53 (F): HA 4.800 4.800 5.018 -0.218 RESID 53 (F): C 175.400 175.400 175.794 -0.394 RESID 53 (F): CA 58.200 58.200 56.502 1.698 RESID 53 (F): CB 40.900 40.900 42.255 -1.355 RESID 53 (F): H 8.800 8.800 8.804 -0.004 RESID 54 (E): N 120.700 120.700 120.549 0.151 RESID 54 (E): HA 3.930 3.930 4.178 -0.248 RESID 54 (E): C 175.300 175.300 176.154 -0.854 RESID 54 (E): CA 59.100 59.100 57.742 1.357 RESID 54 (E): CB 30.800 30.800 30.276 0.523 RESID 54 (E): H 8.160 8.160 8.642 -0.482 RESID 55 (D): N 117.900 117.900 118.356 -0.456 RESID 55 (D): HA 4.920 4.920 4.708 0.212 RESID 55 (D): C 176.400 176.400 175.398 1.002 RESID 55 (D): CA 52.400 52.400 53.261 -0.861 RESID 55 (D): CB 44.400 44.400 43.055 1.345 RESID 55 (D): H 8.740 8.740 7.659 1.081 RESID 56 (A): N 128.900 128.900 127.551 1.349 RESID 56 (A): HA 3.830 3.830 3.650 0.180 RESID 56 (A): C 179.800 179.800 178.713 1.087 RESID 56 (A): CA 55.200 55.200 54.294 0.906 RESID 56 (A): CB 18.900 18.900 19.457 -0.558 RESID 56 (A): H 8.800 8.800 8.535 0.265 RESID 57 (R): N 119.200 119.200 118.056 1.144 RESID 57 (R): HA 3.890 3.890 4.122 -0.232 RESID 57 (R): C 178.000 178.000 177.033 0.967 RESID 57 (R): CA 58.900 58.900 58.534 0.366 RESID 57 (R): CB 29.300 29.300 29.270 0.030 RESID 57 (R): H 8.950 8.950 8.417 0.533 RESID 58 (D): N 120.900 120.900 119.811 1.089 RESID 58 (D): HA 4.090 4.090 4.530 -0.440 RESID 58 (D): C 176.700 176.700 177.729 -1.029 RESID 58 (D): CA 56.500 56.500 56.643 -0.143 RESID 58 (D): CB 39.900 39.900 40.624 -0.724 RESID 58 (D): H 7.020 7.020 8.092 -1.072 RESID 59 (A): N 119.700 119.700 122.119 -2.419 RESID 59 (A): HA 3.080 3.080 3.725 -0.645 RESID 59 (A): C 178.100 178.100 179.390 -1.290 RESID 59 (A): CA 54.300 54.300 54.307 -0.007 RESID 59 (A): CB 18.400 18.400 17.981 0.419 RESID 59 (A): H 6.440 6.440 7.256 -0.816 RESID 60 (A): N 117.600 117.600 121.415 -3.815 RESID 60 (A): HA 3.830 3.830 4.015 -0.185 RESID 60 (A): C 180.900 180.900 178.800 2.100 RESID 60 (A): CA 54.900 54.900 55.001 -0.101 RESID 60 (A): CB 17.700 17.700 18.340 -0.640 RESID 60 (A): H 7.330 7.330 8.220 -0.890 RESID 61 (D): N 120.100 120.100 117.807 2.293 RESID 61 (D): HA 4.210 4.210 4.506 -0.296 RESID 61 (D): C 176.700 176.700 176.992 -0.292 RESID 61 (D): CA 57.100 57.100 56.330 0.770 RESID 61 (D): CB 40.100 40.100 40.552 -0.452 RESID 61 (D): H 7.590 7.590 7.810 -0.220 RESID 62 (A): N 122.200 122.200 121.398 0.802 RESID 62 (A): HA 2.420 2.420 3.860 -1.440 RESID 62 (A): C 179.300 179.300 179.431 -0.131 RESID 62 (A): CA 54.600 54.600 53.918 0.682 RESID 62 (A): CB 19.100 19.100 18.899 0.201 RESID 62 (A): H 7.440 7.440 7.317 0.123 RESID 63 (I): N 116.700 116.700 119.681 -2.981 RESID 63 (I): HA 3.240 3.240 3.763 -0.523 RESID 63 (I): C 177.800 177.800 176.905 0.895 RESID 63 (I): CA 65.600 65.600 63.747 1.853 RESID 63 (I): CB 38.900 38.900 37.863 1.037 RESID 63 (I): H 7.540 7.540 7.472 0.068 RESID 64 (K): N 117.400 117.400 118.797 -1.397 RESID 64 (K): HA 3.900 3.900 4.322 -0.422 RESID 64 (K): C 178.900 178.900 177.621 1.279 RESID 64 (K): CA 58.800 58.800 58.047 0.753 RESID 64 (K): CB 32.600 32.600 31.729 0.871 RESID 64 (K): H 7.490 7.490 7.742 -0.252 RESID 65 (E): N 113.800 113.800 118.311 -4.511 RESID 65 (E): HA 4.160 4.160 4.329 -0.169 RESID 65 (E): C 178.300 178.300 177.369 0.931 RESID 65 (E): CA 58.300 58.300 57.746 0.554 RESID 65 (E): CB 30.700 30.700 30.175 0.525 RESID 65 (E): H 7.960 7.960 8.020 -0.060 RESID 66 (K): N 114.700 114.700 118.291 -3.591 RESID 66 (K): HA 4.470 4.470 4.437 0.033 RESID 66 (K): C 177.500 177.500 177.241 0.259 RESID 66 (K): CA 54.400 54.400 55.705 -1.304 RESID 66 (K): CB 33.000 33.000 32.841 0.159 RESID 66 (K): H 8.050 8.050 7.728 0.322 RESID 67 (D): N 118.800 118.800 120.124 -1.324 RESID 67 (D): HA 4.220 4.220 4.473 -0.253 RESID 67 (D): C 177.700 177.700 177.554 0.146 RESID 67 (D): CA 58.400 58.400 54.192 4.208 RESID 67 (D): CB 41.400 41.400 41.283 0.117 RESID 67 (D): H 7.620 7.620 7.865 -0.245 RESID 68 (G): N 115.600 115.600 107.110 8.490 RESID 68 (G): C 173.800 173.800 174.597 -0.797 RESID 68 (G): CA 45.900 45.900 44.775 1.125 RESID 68 (G): H 8.470 8.470 8.565 -0.095 RESID 69 (C): N 119.200 119.200 120.565 -1.365 RESID 69 (C): HA 4.160 4.160 4.905 -0.745 RESID 69 (C): C 172.600 172.600 174.792 -2.192 RESID 69 (C): CA 58.000 58.000 57.234 0.766 RESID 69 (C): CB 28.700 28.700 28.105 0.595 RESID 69 (C): H 7.890 7.890 8.092 -0.202 RESID 70 (D): N 122.200 122.200 126.625 -4.425 RESID 70 (D): HA 4.830 4.830 4.600 0.230 RESID 70 (D): C 176.400 176.400 174.985 1.415 RESID 70 (D): CA 54.700 54.700 53.670 1.030 RESID 70 (D): CB 42.700 42.700 42.824 -0.124 RESID 70 (D): H 8.360 8.360 8.814 -0.454 RESID 71 (F): N 127.600 127.600 118.826 8.774 RESID 71 (F): HA 4.600 4.600 4.959 -0.359 RESID 71 (F): C 173.600 173.600 175.217 -1.617 RESID 71 (F): CA 56.800 56.800 56.814 -0.014 RESID 71 (F): CB 40.700 40.700 41.056 -0.356 RESID 71 (F): H 9.390 9.390 7.485 1.905 RESID 72 (E): N 123.900 123.900 118.603 5.297 RESID 72 (E): HA 3.540 3.540 4.186 -0.646 RESID 72 (E): C 175.500 175.500 175.665 -0.165 RESID 72 (E): CA 56.700 56.700 57.090 -0.390 RESID 72 (E): CB 27.300 27.300 28.989 -1.689 RESID 72 (E): H 8.940 8.940 9.128 -0.188 RESID 73 (G): N 105.200 105.200 104.740 0.460 RESID 73 (G): C 174.100 174.100 173.768 0.332 RESID 73 (G): CA 45.600 45.600 45.222 0.378 RESID 73 (G): H 8.350 8.350 7.977 0.373 RESID 74 (N): N 121.000 121.000 122.140 -1.140 RESID 74 (N): HA 4.760 4.760 4.692 0.068 RESID 74 (N): C 174.000 174.000 174.184 -0.184 RESID 74 (N): CA 50.900 50.900 53.585 -2.685 RESID 74 (N): CB 39.700 39.700 39.230 0.470 RESID 74 (N): H 7.740 7.740 8.488 -0.748 RESID 75 (K): N 121.400 121.400 117.877 3.523 RESID 75 (K): HA 4.470 4.470 4.683 -0.213 RESID 75 (K): C 176.900 176.900 174.454 2.446 RESID 75 (K): CA 55.300 55.300 55.265 0.035 RESID 75 (K): CB 31.900 31.900 32.661 -0.761 RESID 75 (K): H 8.380 8.380 8.340 0.040 RESID 76 (L): N 127.400 127.400 123.677 3.723 RESID 76 (L): HA 4.430 4.430 4.630 -0.200 RESID 76 (L): C 177.600 177.600 174.489 3.111 RESID 76 (L): CA 55.300 55.300 55.431 -0.131 RESID 76 (L): CB 43.100 43.100 45.915 -2.815 RESID 76 (L): H 8.950 8.950 7.853 1.097 RESID 77 (R): N 121.800 121.800 125.145 -3.345 RESID 77 (R): HA 4.900 4.900 4.984 -0.084 RESID 77 (R): C 174.700 174.700 173.624 1.076 RESID 77 (R): CA 54.000 54.000 55.090 -1.091 RESID 77 (R): CB 32.300 32.300 33.770 -1.470 RESID 77 (R): H 7.530 7.530 8.872 -1.342 RESID 78 (V): N 127.000 127.000 124.815 2.185 RESID 78 (V): HA 5.280 5.280 4.573 0.707 RESID 78 (V): C 174.200 174.200 174.229 -0.029 RESID 78 (V): CA 61.200 61.200 61.533 -0.333 RESID 78 (V): CB 33.400 33.400 35.048 -1.648 RESID 78 (V): H 9.660 9.660 8.627 1.033 RESID 79 (E): N 121.900 121.900 126.143 -4.243 RESID 79 (E): HA 4.710 4.710 4.608 0.102 RESID 79 (E): C 174.600 174.600 174.056 0.544 RESID 79 (E): CA 53.900 53.900 55.854 -1.954 RESID 79 (E): CB 34.400 34.400 34.340 0.060 RESID 79 (E): H 8.980 8.980 8.500 0.480 RESID 80 (V): N 121.300 121.300 124.004 -2.704 RESID 80 (V): HA 4.370 4.370 4.327 0.043 RESID 80 (V): CA 61.000 61.000 58.977 2.023 RESID 80 (V): CB 32.100 32.100 33.533 -1.433 RESID 80 (V): H 8.410 8.410 8.442 -0.032 RESID 81 (P): HA 4.260 4.260 4.326 -0.066 RESID 81 (P): C 176.100 176.100 177.067 -0.967 RESID 81 (P): CA 63.100 63.100 64.781 -1.681 RESID 81 (P): CB 32.100 32.100 31.730 0.370 RESID 82 (F): N 122.200 122.200 114.865 7.335 RESID 82 (F): HA 4.290 4.290 4.646 -0.356 RESID 82 (F): C 175.300 175.300 175.856 -0.556 RESID 82 (F): CA 58.100 58.100 55.811 2.289 RESID 82 (F): CB 39.400 39.400 37.946 1.454 RESID 82 (F): H 8.150 8.150 7.833 0.317 RESID 83 (N): N 120.800 120.800 120.116 0.684 RESID 83 (N): HA 4.440 4.440 4.532 -0.092 RESID 83 (N): C 174.100 174.100 174.545 -0.445 RESID 83 (N): CA 52.700 52.700 53.743 -1.043 RESID 83 (N): CB 38.700 38.700 37.471 1.229 RESID 83 (N): H 8.110 8.110 7.832 0.278 RESID 84 (A): N 123.700 123.700 123.012 0.688 RESID 84 (A): HA 4.080 4.080 4.424 -0.344 RESID 84 (A): C 177.100 177.100 177.184 -0.084 RESID 84 (A): CA 52.400 52.400 52.872 -0.472 RESID 84 (A): CB 19.100 19.100 19.895 -0.795 RESID 84 (A): H 8.020 8.020 8.227 -0.207 RESID 85 (R): N 120.200 120.200 119.690 0.510 RESID 85 (R): HA 4.150 4.150 4.132 0.018 RESID 85 (R): C 175.200 175.200 174.827 0.373 RESID 85 (R): CA 56.000 56.000 57.026 -1.026 RESID 85 (R): CB 30.800 30.800 28.522 2.278 RESID 85 (R): H 8.040 8.040 8.761 -0.721 N HA C CA CB H RESID 1 (M): 3.545 -0.113 -1.338 -0.721 -0.605 0.001 RESID 2 (V): 5.466 -0.124 -0.863 -0.201 0.263 0.359 RESID 3 (I): 8.659 0.216 0.757 -1.097 2.118 -0.166 RESID 4 (R): 5.263 -0.375 0.974 -0.348 -0.343 0.130 RESID 5 (E): 2.193 -0.502 0.939 1.263 -0.250 0.299 RESID 6 (S): 0.748 0.002 1.048 -0.237 -0.136 -0.212 RESID 7 (V): -0.002 -0.062 0.034 0.224 -0.578 -0.996 RESID 8 (S): 1.254 -0.340 -0.853 0.426 1.258 -0.030 RESID 9 (R): -4.487 0.097 -1.024 -0.426 -0.512 -1.006 RESID 10 (I): -8.330 0.783 -1.400 -2.142 1.938 0.060 RESID 11 (Y): -3.274 0.171 -0.305 0.389 -0.436 0.811 RESID 12 (V): -0.017 0.160 -0.222 -0.145 -1.533 0.531 RESID 13 (G): 3.099 ----- 0.212 -0.720 ----- 0.621 RESID 14 (N): -2.020 0.190 0.550 -0.982 0.205 0.723 RESID 15 (L): 0.588 0.518 ----- 1.620 0.298 0.031 RESID 16 (P): ----- -0.425 -5.873 -0.847 0.528 ----- RESID 17 (S): -2.310 0.211 0.368 -0.672 0.432 -0.001 RESID 18 (H): 0.108 -0.264 0.581 0.166 -0.693 0.134 RESID 19 (V): -6.135 0.142 -1.642 -0.686 0.296 -1.239 RESID 20 (S): -2.484 0.103 0.329 -1.939 2.022 0.324 RESID 21 (S): -3.975 -0.191 -0.126 0.559 3.456 0.007 RESID 22 (R): 3.674 -0.254 -0.277 0.198 0.647 -0.665 RESID 23 (D): -2.448 -0.163 0.954 0.377 0.430 -0.424 RESID 24 (V): 0.437 -0.321 -0.093 1.114 -0.035 -0.025 RESID 25 (E): 0.545 -0.422 -0.106 0.361 0.276 0.048 RESID 26 (N): -0.367 -0.258 0.706 0.628 -0.600 0.374 RESID 27 (E): -1.409 -0.089 -2.208 -1.111 -0.512 -0.163 RESID 28 (F): -5.387 -0.283 -1.775 -0.284 1.799 -0.585 RESID 29 (R): 2.037 -0.025 -1.127 -0.891 -0.353 -0.570 RESID 30 (K): -2.678 -0.374 -0.235 -0.519 -0.509 -0.353 RESID 31 (Y): -0.849 -0.506 -0.883 2.232 -1.020 -0.637 RESID 32 (G): -1.962 ----- 4.509 0.075 ----- -0.285 RESID 33 (N): -3.453 -0.311 0.660 0.090 -0.805 -0.044 RESID 34 (I): 1.544 -0.702 0.366 0.765 1.360 -0.390 RESID 35 (L): -1.381 -0.374 0.754 0.133 0.083 0.205 RESID 36 (K): -1.087 -0.263 -0.110 -0.284 1.234 -0.500 RESID 37 (C): 0.655 -0.693 -1.142 0.493 -2.073 -0.299 RESID 38 (D): -0.436 -0.158 0.431 -0.467 -2.161 -0.740 RESID 39 (V): 2.761 -0.661 -0.476 0.225 -0.921 -0.185 RESID 40 (K): 1.361 -0.755 -1.164 -0.811 0.052 -0.676 RESID 41 (K): -2.954 -0.297 2.273 -0.049 -0.258 -0.471 RESID 42 (T): -2.364 -0.056 0.349 -0.276 1.631 0.294 RESID 43 (V): -4.173 -0.099 0.455 0.234 0.074 0.179 RESID 44 (S): -2.092 -0.006 -0.645 -0.241 -0.003 -0.241 RESID 45 (G): 1.704 ----- -0.308 0.536 ----- 0.108 RESID 46 (A): 1.004 0.167 0.255 0.189 0.075 -0.391 RESID 47 (A): -1.675 0.159 0.315 0.510 0.566 0.243 RESID 48 (F): 0.634 -0.157 -2.610 -0.737 -1.727 -0.365 RESID 49 (A): -4.838 0.244 -0.020 -1.214 2.444 0.551 RESID 50 (F): -6.782 0.152 1.727 -0.164 -0.848 -1.197 RESID 51 (I): 0.534 -0.379 -0.883 -0.181 -1.264 0.180 RESID 52 (E): 1.226 -0.430 -0.593 -1.039 -0.115 -0.216 RESID 53 (F): 2.052 -0.218 -0.394 1.698 -1.355 -0.004 RESID 54 (E): 0.151 -0.248 -0.854 1.357 0.523 -0.482 RESID 55 (D): -0.456 0.212 1.002 -0.861 1.345 1.081 RESID 56 (A): 1.349 0.180 1.087 0.906 -0.558 0.265 RESID 57 (R): 1.144 -0.232 0.967 0.366 0.030 0.533 RESID 58 (D): 1.089 -0.440 -1.029 -0.143 -0.724 -1.072 RESID 59 (A): -2.419 -0.645 -1.290 -0.007 0.419 -0.816 RESID 60 (A): -3.815 -0.185 2.100 -0.101 -0.640 -0.890 RESID 61 (D): 2.293 -0.296 -0.292 0.770 -0.452 -0.220 RESID 62 (A): 0.802 -1.440 -0.131 0.682 0.201 0.123 RESID 63 (I): -2.981 -0.523 0.895 1.853 1.037 0.068 RESID 64 (K): -1.397 -0.422 1.279 0.753 0.871 -0.252 RESID 65 (E): -4.511 -0.169 0.931 0.554 0.525 -0.060 RESID 66 (K): -3.591 0.033 0.259 -1.304 0.159 0.322 RESID 67 (D): -1.324 -0.253 0.146 4.208 0.117 -0.245 RESID 68 (G): 8.490 ----- -0.797 1.125 ----- -0.095 RESID 69 (C): -1.365 -0.745 -2.192 0.766 0.595 -0.202 RESID 70 (D): -4.425 0.230 1.415 1.030 -0.124 -0.454 RESID 71 (F): 8.774 -0.359 -1.617 -0.014 -0.356 1.905 RESID 72 (E): 5.297 -0.646 -0.165 -0.390 -1.689 -0.188 RESID 73 (G): 0.460 ----- 0.332 0.378 ----- 0.373 RESID 74 (N): -1.140 0.068 -0.184 -2.685 0.470 -0.748 RESID 75 (K): 3.523 -0.213 2.446 0.035 -0.761 0.040 RESID 76 (L): 3.723 -0.200 3.111 -0.131 -2.815 1.097 RESID 77 (R): -3.345 -0.084 1.076 -1.091 -1.470 -1.342 RESID 78 (V): 2.185 0.707 -0.029 -0.333 -1.648 1.033 RESID 79 (E): -4.243 0.102 0.544 -1.954 0.060 0.480 RESID 80 (V): -2.704 0.043 ----- 2.023 -1.433 -0.032 RESID 81 (P): ----- -0.066 -0.967 -1.681 0.370 ----- RESID 82 (F): 7.335 -0.356 -0.556 2.289 1.454 0.317 RESID 83 (N): 0.684 -0.092 -0.445 -1.043 1.229 0.278 RESID 84 (A): 0.688 -0.344 -0.084 -0.472 -0.795 -0.207 RESID 85 (R): 0.510 0.018 0.373 -1.026 2.278 -0.721 DATA CS_STAT_INFO N RMS: 3.372 ppm Count: 83 Average Difference: 0.211 +/- 3.386 ppm DATA CS_STAT_INFO HA RMS: 0.396 ppm Count: 91 Average Difference: 0.151 +/- 0.368 ppm DATA CS_STAT_INFO C RMS: 1.318 ppm Count: 84 Average Difference: 0.034 +/- 1.326 ppm DATA CS_STAT_INFO CA RMS: 1.056 ppm Count: 86 Average Difference: 0.001 +/- 1.062 ppm DATA CS_STAT_INFO CB RMS: 1.119 ppm Count: 81 Average Difference: -0.020 +/- 1.126 ppm DATA CS_STAT_INFO HN RMS: 0.564 ppm Count: 83 Average Difference: 0.084 +/- 0.561 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 0 (H): HA 4.590 4.590 4.698 -0.108 RESID 0 (H): C 174.000 174.000 174.586 -0.586 RESID 0 (H): CA 55.300 55.300 56.225 -0.925 RESID 0 (H): CB 29.300 29.300 30.563 -1.263 RESID 1 (M): N 122.400 122.400 117.157 5.243 RESID 1 (M): HA 4.340 4.340 4.705 -0.365 RESID 1 (M): C 175.600 175.600 173.664 1.936 RESID 1 (M): CA 55.600 55.600 54.964 0.636 RESID 1 (M): CB 32.800 32.800 34.804 -2.004 RESID 1 (M): H 8.310 8.310 7.791 0.519 RESID 2 (V): N 123.200 123.200 120.396 2.804 RESID 2 (V): HA 3.960 3.960 4.830 -0.870 RESID 2 (V): C 175.600 175.600 174.505 1.095 RESID 2 (V): CA 62.300 62.300 61.739 0.561 RESID 2 (V): CB 32.300 32.300 34.740 -2.441 RESID 2 (V): H 8.180 8.180 8.272 -0.092 RESID 3 (I): N 126.200 126.200 129.353 -3.153 RESID 3 (I): HA 4.050 4.050 4.210 -0.160 RESID 3 (I): C 175.800 175.800 174.591 1.209 RESID 3 (I): CA 60.700 60.700 60.857 -0.157 RESID 3 (I): CB 38.300 38.300 39.885 -1.585 RESID 3 (I): H 8.230 8.230 8.377 -0.147 RESID 4 (R): N 126.100 126.100 124.234 1.866 RESID 4 (R): HA 4.180 4.180 4.305 -0.125 RESID 4 (R): C 175.900 175.900 175.826 0.074 RESID 4 (R): CA 56.000 56.000 56.374 -0.374 RESID 4 (R): CB 30.700 30.700 30.412 0.288 RESID 4 (R): H 8.360 8.360 8.321 0.039 RESID 5 (E): N 122.200 122.200 120.951 1.249 RESID 5 (E): HA 4.140 4.140 3.952 0.188 RESID 5 (E): C 176.100 176.100 177.366 -1.266 RESID 5 (E): CA 56.600 56.600 57.140 -0.540 RESID 5 (E): CB 30.300 30.300 29.647 0.653 RESID 5 (E): H 8.400 8.400 8.643 -0.243 RESID 6 (S): N 116.200 116.200 118.025 -1.825 RESID 6 (S): HA 4.350 4.350 4.429 -0.079 RESID 6 (S): C 174.300 174.300 174.856 -0.556 RESID 6 (S): CA 58.200 58.200 59.941 -1.741 RESID 6 (S): CB 63.800 63.800 63.929 -0.129 RESID 6 (S): H 8.270 8.270 8.634 -0.364 RESID 7 (V): N 119.800 119.800 116.014 3.786 RESID 7 (V): HA 4.300 4.300 4.023 0.277 RESID 7 (V): C 175.500 175.500 174.495 1.005 RESID 7 (V): CA 61.700 61.700 63.184 -1.484 RESID 7 (V): CB 32.800 32.800 31.961 0.839 RESID 7 (V): H 7.840 7.840 7.777 0.063 RESID 8 (S): N 117.800 117.800 120.910 -3.110 RESID 8 (S): HA 4.240 4.240 4.691 -0.451 RESID 8 (S): C 172.500 172.500 173.460 -0.960 RESID 8 (S): CA 58.500 58.500 58.618 -0.118 RESID 8 (S): CB 63.600 63.600 64.620 -1.020 RESID 8 (S): H 8.530 8.530 8.551 -0.021 RESID 9 (R): N 123.000 123.000 122.366 0.634 RESID 9 (R): HA 5.500 5.500 4.667 0.833 RESID 9 (R): C 175.000 175.000 175.025 -0.025 RESID 9 (R): CA 54.300 54.300 55.026 -0.726 RESID 9 (R): CB 33.400 33.400 32.734 0.666 RESID 9 (R): H 7.350 7.350 8.454 -1.104 RESID 10 (I): N 114.000 114.000 118.252 -4.252 RESID 10 (I): HA 4.820 4.820 4.430 0.390 RESID 10 (I): C 173.000 173.000 172.747 0.253 RESID 10 (I): CA 59.400 59.400 59.612 -0.212 RESID 10 (I): CB 40.900 40.900 41.350 -0.450 RESID 10 (I): H 8.830 8.830 7.969 0.861 RESID 11 (Y): N 123.400 123.400 125.770 -2.370 RESID 11 (Y): HA 4.930 4.930 5.195 -0.265 RESID 11 (Y): C 173.000 173.000 173.230 -0.230 RESID 11 (Y): CA 56.000 56.000 55.324 0.676 RESID 11 (Y): CB 40.900 40.900 41.472 -0.572 RESID 11 (Y): H 8.690 8.690 8.067 0.623 RESID 12 (V): N 126.300 126.300 122.972 3.328 RESID 12 (V): HA 4.560 4.560 4.608 -0.048 RESID 12 (V): C 174.100 174.100 174.887 -0.787 RESID 12 (V): CA 60.200 60.200 59.500 0.700 RESID 12 (V): CB 33.400 33.400 31.733 1.667 RESID 12 (V): H 8.370 8.370 7.885 0.485 RESID 13 (G): N 113.000 113.000 112.668 0.332 RESID 13 (G): C 173.100 173.100 174.021 -0.921 RESID 13 (G): CA 43.300 43.300 44.107 -0.807 RESID 13 (G): H 9.350 9.350 8.120 1.230 RESID 14 (N): N 113.900 113.900 117.562 -3.662 RESID 14 (N): HA 4.280 4.280 4.230 0.050 RESID 14 (N): C 175.800 175.800 174.851 0.949 RESID 14 (N): CA 53.600 53.600 54.297 -0.697 RESID 14 (N): CB 37.700 37.700 36.823 0.877 RESID 14 (N): H 8.800 8.800 8.601 0.199 RESID 15 (L): N 115.800 115.800 114.957 0.843 RESID 15 (L): HA 4.990 4.990 4.548 0.442 RESID 15 (L): CA 55.600 55.600 53.724 1.876 RESID 15 (L): CB 41.600 41.600 41.830 -0.230 RESID 15 (L): H 7.150 7.150 7.382 -0.232 RESID 16 (P): HA 4.070 4.070 4.384 -0.314 RESID 16 (P): C 171.500 171.500 177.015 -5.515 RESID 16 (P): CA 62.500 62.500 63.133 -0.633 RESID 16 (P): CB 32.000 32.000 30.904 1.096 RESID 17 (S): N 115.200 115.200 118.394 -3.194 RESID 17 (S): HA 4.300 4.300 4.118 0.182 RESID 17 (S): C 174.200 174.200 173.971 0.229 RESID 17 (S): CA 58.200 58.200 57.989 0.211 RESID 17 (S): CB 63.900 63.900 63.626 0.274 RESID 17 (S): H 8.470 8.470 8.690 -0.220 RESID 18 (H): N 120.800 120.800 122.530 -1.730 RESID 18 (H): HA 4.550 4.550 4.504 0.046 RESID 18 (H): C 175.100 175.100 173.946 1.154 RESID 18 (H): CA 55.500 55.500 55.693 -0.193 RESID 18 (H): CB 29.300 29.300 30.482 -1.182 RESID 18 (H): H 8.540 8.540 8.185 0.355 RESID 19 (V): N 115.700 115.700 122.600 -6.900 RESID 19 (V): HA 4.260 4.260 4.281 -0.021 RESID 19 (V): C 174.000 174.000 175.780 -1.780 RESID 19 (V): CA 61.900 61.900 61.315 0.585 RESID 19 (V): CB 32.600 32.600 34.804 -2.204 RESID 19 (V): H 6.650 6.650 8.352 -1.702 RESID 20 (S): N 118.800 118.800 122.393 -3.593 RESID 20 (S): HA 4.710 4.710 4.714 -0.004 RESID 20 (S): C 175.900 175.900 175.716 0.184 RESID 20 (S): CA 55.800 55.800 58.142 -2.342 RESID 20 (S): CB 66.600 66.600 64.229 2.371 RESID 20 (S): H 8.930 8.930 8.666 0.264 RESID 21 (S): N 117.100 117.100 120.626 -3.526 RESID 21 (S): HA 3.880 3.880 4.198 -0.318 RESID 21 (S): C 176.200 176.200 176.504 -0.304 RESID 21 (S): CA 62.300 62.300 61.310 0.990 RESID 21 (S): CB 66.800 66.800 63.022 3.778 RESID 21 (S): H 9.080 9.080 8.936 0.144 RESID 22 (R): N 121.200 121.200 121.819 -0.619 RESID 22 (R): HA 3.990 3.990 4.159 -0.169 RESID 22 (R): C 177.900 177.900 177.934 -0.034 RESID 22 (R): CA 58.700 58.700 59.228 -0.528 RESID 22 (R): CB 29.600 29.600 29.699 -0.099 RESID 22 (R): H 7.940 7.940 8.588 -0.648 RESID 23 (D): N 118.800 118.800 118.785 0.015 RESID 23 (D): HA 4.390 4.390 4.494 -0.104 RESID 23 (D): C 179.200 179.200 178.803 0.397 RESID 23 (D): CA 57.300 57.300 57.436 -0.136 RESID 23 (D): CB 41.000 41.000 40.349 0.651 RESID 23 (D): H 7.480 7.480 7.611 -0.131 RESID 24 (V): N 119.500 119.500 117.564 1.936 RESID 24 (V): HA 3.370 3.370 4.082 -0.712 RESID 24 (V): C 177.500 177.500 177.802 -0.302 RESID 24 (V): CA 66.900 66.900 66.402 0.498 RESID 24 (V): CB 31.400 31.400 31.569 -0.169 RESID 24 (V): H 7.450 7.450 7.854 -0.404 RESID 25 (E): N 121.400 121.400 120.620 0.780 RESID 25 (E): HA 3.570 3.570 4.062 -0.492 RESID 25 (E): C 178.400 178.400 179.161 -0.761 RESID 25 (E): CA 60.600 60.600 59.792 0.807 RESID 25 (E): CB 29.600 29.600 29.426 0.174 RESID 25 (E): H 8.580 8.580 8.523 0.057 RESID 26 (N): N 114.800 114.800 116.294 -1.494 RESID 26 (N): HA 4.320 4.320 4.584 -0.264 RESID 26 (N): C 177.400 177.400 176.972 0.428 RESID 26 (N): CA 55.900 55.900 55.404 0.497 RESID 26 (N): CB 37.900 37.900 38.887 -0.987 RESID 26 (N): H 8.180 8.180 8.260 -0.080 RESID 27 (E): N 118.900 118.900 119.396 -0.496 RESID 27 (E): HA 4.140 4.140 4.201 -0.061 RESID 27 (E): C 176.400 176.400 178.672 -2.272 RESID 27 (E): CA 57.400 57.400 58.584 -1.184 RESID 27 (E): CB 29.400 29.400 30.100 -0.700 RESID 27 (E): H 7.340 7.340 8.080 -0.740 RESID 28 (F): N 114.100 114.100 118.798 -4.698 RESID 28 (F): HA 4.550 4.550 4.672 -0.122 RESID 28 (F): C 176.300 176.300 177.651 -1.351 RESID 28 (F): CA 60.000 60.000 61.521 -1.521 RESID 28 (F): CB 40.800 40.800 39.501 1.299 RESID 28 (F): H 7.660 7.660 8.563 -0.903 RESID 29 (R): N 121.700 121.700 118.570 3.130 RESID 29 (R): HA 4.410 4.410 4.226 0.184 RESID 29 (R): C 177.100 177.100 177.111 -0.011 RESID 29 (R): CA 58.200 58.200 58.215 -0.015 RESID 29 (R): CB 29.300 29.300 29.570 -0.270 RESID 29 (R): H 8.120 8.120 7.995 0.125 RESID 30 (K): N 117.200 117.200 119.145 -1.945 RESID 30 (K): HA 3.830 3.830 3.923 -0.093 RESID 30 (K): C 177.100 177.100 178.138 -1.038 RESID 30 (K): CA 57.800 57.800 57.963 -0.163 RESID 30 (K): CB 31.100 31.100 31.744 -0.644 RESID 30 (K): H 7.630 7.630 7.447 0.183 RESID 31 (Y): N 117.100 117.100 117.507 -0.407 RESID 31 (Y): HA 4.150 4.150 4.368 -0.218 RESID 31 (Y): C 174.400 174.400 175.737 -1.337 RESID 31 (Y): CA 59.900 59.900 59.572 0.328 RESID 31 (Y): CB 37.900 37.900 39.433 -1.533 RESID 31 (Y): H 7.410 7.410 7.433 -0.023 RESID 32 (G): N 104.100 104.100 103.316 0.784 RESID 32 (G): C 177.000 177.000 171.577 5.423 RESID 32 (G): CA 44.500 44.500 44.347 0.153 RESID 32 (G): H 7.240 7.240 6.746 0.494 RESID 33 (N): N 115.300 115.300 119.526 -4.226 RESID 33 (N): HA 4.440 4.440 4.655 -0.215 RESID 33 (N): C 175.500 175.500 175.018 0.482 RESID 33 (N): CA 54.300 54.300 53.855 0.445 RESID 33 (N): CB 38.400 38.400 38.981 -0.581 RESID 33 (N): H 8.460 8.460 8.607 -0.147 RESID 34 (I): N 126.700 126.700 126.490 0.210 RESID 34 (I): HA 3.790 3.790 4.642 -0.852 RESID 34 (I): C 175.600 175.600 175.598 0.002 RESID 34 (I): CA 61.300 61.300 61.929 -0.629 RESID 34 (I): CB 40.000 40.000 38.473 1.527 RESID 34 (I): H 8.050 8.050 8.592 -0.542 RESID 35 (L): N 127.400 127.400 129.289 -1.889 RESID 35 (L): HA 4.160 4.160 4.537 -0.377 RESID 35 (L): C 177.200 177.200 176.656 0.544 RESID 35 (L): CA 55.500 55.500 55.705 -0.205 RESID 35 (L): CB 42.700 42.700 42.588 0.112 RESID 35 (L): H 8.780 8.780 8.993 -0.213 RESID 36 (K): N 117.000 117.000 117.928 -0.928 RESID 36 (K): HA 4.240 4.240 4.677 -0.437 RESID 36 (K): C 173.600 173.600 174.375 -0.775 RESID 36 (K): CA 55.900 55.900 55.814 0.086 RESID 36 (K): CB 36.600 36.600 36.430 0.170 RESID 36 (K): H 7.110 7.110 7.693 -0.583 RESID 37 (C): N 125.400 125.400 119.063 6.337 RESID 37 (C): HA 4.700 4.700 5.784 -1.084 RESID 37 (C): C 171.600 171.600 173.056 -1.456 RESID 37 (C): CA 57.900 57.900 56.453 1.447 RESID 37 (C): CB 27.100 27.100 31.982 -4.882 RESID 37 (C): H 8.610 8.610 8.588 0.022 RESID 38 (D): N 128.200 128.200 121.113 7.087 RESID 38 (D): HA 4.950 4.950 5.027 -0.077 RESID 38 (D): C 174.300 174.300 174.151 0.149 RESID 38 (D): CA 53.200 53.200 53.747 -0.547 RESID 38 (D): CB 44.300 44.300 45.693 -1.393 RESID 38 (D): H 8.290 8.290 9.040 -0.750 RESID 39 (V): N 123.500 123.500 121.358 2.142 RESID 39 (V): HA 4.300 4.300 4.725 -0.425 RESID 39 (V): C 175.000 175.000 175.941 -0.941 RESID 39 (V): CA 61.700 61.700 61.837 -0.136 RESID 39 (V): CB 33.100 33.100 33.209 -0.109 RESID 39 (V): H 8.380 8.380 8.583 -0.203 RESID 40 (K): N 129.100 129.100 127.386 1.714 RESID 40 (K): HA 4.320 4.320 4.771 -0.451 RESID 40 (K): C 173.700 173.700 174.841 -1.141 RESID 40 (K): CA 53.900 53.900 53.926 -0.026 RESID 40 (K): CB 35.500 35.500 35.695 -0.195 RESID 40 (K): H 8.680 8.680 9.429 -0.749 RESID 41 (K): N 117.300 117.300 120.892 -3.592 RESID 41 (K): HA 4.980 4.980 5.093 -0.113 RESID 41 (K): C 177.800 177.800 175.909 1.891 RESID 41 (K): CA 54.600 54.600 54.960 -0.360 RESID 41 (K): CB 35.000 35.000 35.819 -0.819 RESID 41 (K): H 7.900 7.900 8.528 -0.628 RESID 42 (T): N 113.200 113.200 117.084 -3.884 RESID 42 (T): HA 4.680 4.680 4.831 -0.151 RESID 42 (T): C 176.900 176.900 176.065 0.835 RESID 42 (T): CA 60.200 60.200 60.188 0.012 RESID 42 (T): CB 71.600 71.600 70.008 1.592 RESID 42 (T): H 8.730 8.730 8.168 0.562 RESID 43 (V): N 120.000 120.000 127.467 -7.467 RESID 43 (V): HA 3.920 3.920 3.908 0.012 RESID 43 (V): C 177.000 177.000 176.672 0.328 RESID 43 (V): CA 64.700 64.700 64.520 0.180 RESID 43 (V): CB 31.800 31.800 31.910 -0.110 RESID 43 (V): H 8.730 8.730 8.670 0.060 RESID 44 (S): N 113.400 113.400 114.367 -0.967 RESID 44 (S): HA 4.360 4.360 4.353 0.007 RESID 44 (S): C 174.800 174.800 175.418 -0.618 RESID 44 (S): CA 58.400 58.400 58.658 -0.258 RESID 44 (S): CB 63.500 63.500 63.499 0.001 RESID 44 (S): H 7.760 7.760 7.928 -0.168 RESID 45 (G): N 110.200 110.200 108.599 1.601 RESID 45 (G): C 173.500 173.500 173.855 -0.355 RESID 45 (G): CA 45.300 45.300 44.847 0.453 RESID 45 (G): H 7.820 7.820 7.781 0.039 RESID 46 (A): N 123.900 123.900 121.297 2.603 RESID 46 (A): HA 4.390 4.390 4.358 0.032 RESID 46 (A): C 176.100 176.100 175.271 0.829 RESID 46 (A): CA 51.900 51.900 51.925 -0.025 RESID 46 (A): CB 19.800 19.800 19.847 -0.047 RESID 46 (A): H 7.440 7.440 7.672 -0.232 RESID 47 (A): N 123.100 123.100 121.719 1.381 RESID 47 (A): HA 5.200 5.200 4.787 0.413 RESID 47 (A): C 176.100 176.100 175.051 1.049 RESID 47 (A): CA 50.900 50.900 49.850 1.050 RESID 47 (A): CB 21.900 21.900 22.274 -0.374 RESID 47 (A): H 8.350 8.350 7.904 0.446 RESID 48 (F): N 118.700 118.700 116.189 2.511 RESID 48 (F): HA 5.030 5.030 5.348 -0.318 RESID 48 (F): C 171.600 171.600 174.075 -2.475 RESID 48 (F): CA 55.700 55.700 56.356 -0.656 RESID 48 (F): CB 41.200 41.200 42.248 -1.048 RESID 48 (F): H 8.550 8.550 8.394 0.156 RESID 49 (A): N 120.400 120.400 123.807 -3.407 RESID 49 (A): HA 5.330 5.330 5.358 -0.028 RESID 49 (A): C 175.500 175.500 175.563 -0.063 RESID 49 (A): CA 49.300 49.300 50.450 -1.150 RESID 49 (A): CB 23.700 23.700 21.306 2.394 RESID 49 (A): H 9.240 9.240 8.385 0.855 RESID 50 (F): N 115.000 115.000 119.769 -4.769 RESID 50 (F): HA 5.600 5.600 5.561 0.039 RESID 50 (F): C 176.000 176.000 174.529 1.471 RESID 50 (F): CA 56.500 56.500 56.564 -0.064 RESID 50 (F): CB 42.200 42.200 42.619 -0.419 RESID 50 (F): H 7.920 7.920 9.154 -1.234 RESID 51 (I): N 123.000 123.000 121.154 1.846 RESID 51 (I): HA 4.450 4.450 4.897 -0.447 RESID 51 (I): C 173.700 173.700 173.822 -0.122 RESID 51 (I): CA 60.200 60.200 60.190 0.010 RESID 51 (I): CB 40.700 40.700 42.630 -1.930 RESID 51 (I): H 8.490 8.490 8.523 -0.033 RESID 52 (E): N 126.600 126.600 123.381 3.219 RESID 52 (E): HA 4.770 4.770 5.117 -0.347 RESID 52 (E): C 175.300 175.300 174.921 0.379 RESID 52 (E): CA 54.700 54.700 53.858 0.842 RESID 52 (E): CB 31.500 31.500 33.171 -1.671 RESID 52 (E): H 8.610 8.610 8.668 -0.058 RESID 53 (F): N 126.100 126.100 124.168 1.932 RESID 53 (F): HA 4.800 4.800 5.447 -0.647 RESID 53 (F): C 175.400 175.400 177.096 -1.696 RESID 53 (F): CA 58.200 58.200 55.138 3.062 RESID 53 (F): CB 40.900 40.900 41.301 -0.401 RESID 53 (F): H 8.800 8.800 8.147 0.653 RESID 54 (E): N 120.700 120.700 121.882 -1.182 RESID 54 (E): HA 3.930 3.930 4.113 -0.183 RESID 54 (E): C 175.300 175.300 175.806 -0.506 RESID 54 (E): CA 59.100 59.100 59.918 -0.818 RESID 54 (E): CB 30.800 30.800 30.467 0.333 RESID 54 (E): H 8.160 8.160 8.654 -0.494 RESID 55 (D): N 117.900 117.900 118.203 -0.303 RESID 55 (D): HA 4.920 4.920 4.913 0.007 RESID 55 (D): C 176.400 176.400 175.764 0.636 RESID 55 (D): CA 52.400 52.400 53.505 -1.105 RESID 55 (D): CB 44.400 44.400 42.437 1.963 RESID 55 (D): H 8.740 8.740 8.065 0.675 RESID 56 (A): N 128.900 128.900 126.880 2.020 RESID 56 (A): HA 3.830 3.830 4.203 -0.373 RESID 56 (A): C 179.800 179.800 178.800 1.000 RESID 56 (A): CA 55.200 55.200 55.519 -0.319 RESID 56 (A): CB 18.900 18.900 18.995 -0.095 RESID 56 (A): H 8.800 8.800 8.796 0.004 RESID 57 (R): N 119.200 119.200 116.618 2.582 RESID 57 (R): HA 3.890 3.890 4.164 -0.274 RESID 57 (R): C 178.000 178.000 177.446 0.554 RESID 57 (R): CA 58.900 58.900 58.243 0.657 RESID 57 (R): CB 29.300 29.300 28.933 0.367 RESID 57 (R): H 8.950 8.950 8.483 0.467 RESID 58 (D): N 120.900 120.900 119.239 1.661 RESID 58 (D): HA 4.090 4.090 4.496 -0.406 RESID 58 (D): C 176.700 176.700 177.667 -0.967 RESID 58 (D): CA 56.500 56.500 56.641 -0.141 RESID 58 (D): CB 39.900 39.900 40.592 -0.692 RESID 58 (D): H 7.020 7.020 8.476 -1.456 RESID 59 (A): N 119.700 119.700 120.671 -0.971 RESID 59 (A): HA 3.080 3.080 4.626 -1.546 RESID 59 (A): C 178.100 178.100 179.054 -0.954 RESID 59 (A): CA 54.300 54.300 53.298 1.002 RESID 59 (A): CB 18.400 18.400 18.679 -0.279 RESID 59 (A): H 6.440 6.440 7.553 -1.113 RESID 60 (A): N 117.600 117.600 122.889 -5.289 RESID 60 (A): HA 3.830 3.830 3.979 -0.149 RESID 60 (A): C 180.900 180.900 178.242 2.658 RESID 60 (A): CA 54.900 54.900 55.085 -0.185 RESID 60 (A): CB 17.700 17.700 18.381 -0.680 RESID 60 (A): H 7.330 7.330 8.121 -0.791 RESID 61 (D): N 120.100 120.100 118.679 1.421 RESID 61 (D): HA 4.210 4.210 4.434 -0.224 RESID 61 (D): C 176.700 176.700 177.354 -0.654 RESID 61 (D): CA 57.100 57.100 56.449 0.651 RESID 61 (D): CB 40.100 40.100 40.265 -0.165 RESID 61 (D): H 7.590 7.590 8.228 -0.638 RESID 62 (A): N 122.200 122.200 122.422 -0.222 RESID 62 (A): HA 2.420 2.420 3.981 -1.561 RESID 62 (A): C 179.300 179.300 179.310 -0.010 RESID 62 (A): CA 54.600 54.600 54.504 0.096 RESID 62 (A): CB 19.100 19.100 18.829 0.271 RESID 62 (A): H 7.440 7.440 7.841 -0.401 RESID 63 (I): N 116.700 116.700 119.160 -2.460 RESID 63 (I): HA 3.240 3.240 3.633 -0.393 RESID 63 (I): C 177.800 177.800 177.989 -0.189 RESID 63 (I): CA 65.600 65.600 63.966 1.634 RESID 63 (I): CB 38.900 38.900 37.385 1.515 RESID 63 (I): H 7.540 7.540 7.546 -0.006 RESID 64 (K): N 117.400 117.400 117.893 -0.493 RESID 64 (K): HA 3.900 3.900 4.413 -0.513 RESID 64 (K): C 178.900 178.900 176.950 1.950 RESID 64 (K): CA 58.800 58.800 57.687 1.113 RESID 64 (K): CB 32.600 32.600 31.631 0.969 RESID 64 (K): H 7.490 7.490 7.911 -0.421 RESID 65 (E): N 113.800 113.800 115.925 -2.125 RESID 65 (E): HA 4.160 4.160 4.445 -0.285 RESID 65 (E): C 178.300 178.300 177.151 1.149 RESID 65 (E): CA 58.300 58.300 55.835 2.465 RESID 65 (E): CB 30.700 30.700 31.292 -0.592 RESID 65 (E): H 7.960 7.960 7.973 -0.013 RESID 66 (K): N 114.700 114.700 118.877 -4.177 RESID 66 (K): HA 4.470 4.470 4.317 0.153 RESID 66 (K): C 177.500 177.500 177.106 0.394 RESID 66 (K): CA 54.400 54.400 56.888 -2.488 RESID 66 (K): CB 33.000 33.000 32.314 0.686 RESID 66 (K): H 8.050 8.050 8.369 -0.319 RESID 67 (D): N 118.800 118.800 119.545 -0.745 RESID 67 (D): HA 4.220 4.220 4.469 -0.249 RESID 67 (D): C 177.700 177.700 177.290 0.410 RESID 67 (D): CA 58.400 58.400 54.332 4.068 RESID 67 (D): CB 41.400 41.400 41.026 0.374 RESID 67 (D): H 7.620 7.620 7.817 -0.197 RESID 68 (G): N 115.600 115.600 107.227 8.373 RESID 68 (G): C 173.800 173.800 175.307 -1.507 RESID 68 (G): CA 45.900 45.900 44.823 1.077 RESID 68 (G): H 8.470 8.470 8.608 -0.138 RESID 69 (C): N 119.200 119.200 118.256 0.944 RESID 69 (C): HA 4.160 4.160 4.742 -0.582 RESID 69 (C): C 172.600 172.600 174.627 -2.027 RESID 69 (C): CA 58.000 58.000 57.958 0.042 RESID 69 (C): CB 28.700 28.700 29.170 -0.470 RESID 69 (C): H 7.890 7.890 8.169 -0.279 RESID 70 (D): N 122.200 122.200 122.672 -0.472 RESID 70 (D): HA 4.830 4.830 5.068 -0.238 RESID 70 (D): C 176.400 176.400 174.284 2.116 RESID 70 (D): CA 54.700 54.700 53.564 1.136 RESID 70 (D): CB 42.700 42.700 44.165 -1.465 RESID 70 (D): H 8.360 8.360 8.896 -0.536 RESID 71 (F): N 127.600 127.600 120.506 7.094 RESID 71 (F): HA 4.600 4.600 5.020 -0.420 RESID 71 (F): C 173.600 173.600 175.673 -2.073 RESID 71 (F): CA 56.800 56.800 57.405 -0.605 RESID 71 (F): CB 40.700 40.700 42.233 -1.534 RESID 71 (F): H 9.390 9.390 8.278 1.112 RESID 72 (E): N 123.900 123.900 118.506 5.394 RESID 72 (E): HA 3.540 3.540 4.045 -0.505 RESID 72 (E): C 175.500 175.500 175.295 0.205 RESID 72 (E): CA 56.700 56.700 57.314 -0.614 RESID 72 (E): CB 27.300 27.300 28.821 -1.521 RESID 72 (E): H 8.940 8.940 8.604 0.336 RESID 73 (G): N 105.200 105.200 104.356 0.844 RESID 73 (G): C 174.100 174.100 174.027 0.073 RESID 73 (G): CA 45.600 45.600 45.022 0.578 RESID 73 (G): H 8.350 8.350 7.958 0.392 RESID 74 (N): N 121.000 121.000 120.293 0.707 RESID 74 (N): HA 4.760 4.760 4.844 -0.084 RESID 74 (N): C 174.000 174.000 173.653 0.347 RESID 74 (N): CA 50.900 50.900 53.032 -2.132 RESID 74 (N): CB 39.700 39.700 39.425 0.276 RESID 74 (N): H 7.740 7.740 8.355 -0.615 RESID 75 (K): N 121.400 121.400 121.239 0.161 RESID 75 (K): HA 4.470 4.470 4.470 0.000 RESID 75 (K): C 176.900 176.900 174.485 2.415 RESID 75 (K): CA 55.300 55.300 55.811 -0.511 RESID 75 (K): CB 31.900 31.900 32.607 -0.707 RESID 75 (K): H 8.380 8.380 8.490 -0.110 RESID 76 (L): N 127.400 127.400 123.321 4.079 RESID 76 (L): HA 4.430 4.430 4.665 -0.235 RESID 76 (L): C 177.600 177.600 174.228 3.372 RESID 76 (L): CA 55.300 55.300 54.778 0.522 RESID 76 (L): CB 43.100 43.100 45.512 -2.412 RESID 76 (L): H 8.950 8.950 8.195 0.755 RESID 77 (R): N 121.800 121.800 125.846 -4.046 RESID 77 (R): HA 4.900 4.900 4.902 -0.002 RESID 77 (R): C 174.700 174.700 173.698 1.002 RESID 77 (R): CA 54.000 54.000 54.989 -0.989 RESID 77 (R): CB 32.300 32.300 33.094 -0.794 RESID 77 (R): H 7.530 7.530 8.603 -1.073 RESID 78 (V): N 127.000 127.000 124.451 2.549 RESID 78 (V): HA 5.280 5.280 4.919 0.361 RESID 78 (V): C 174.200 174.200 174.530 -0.330 RESID 78 (V): CA 61.200 61.200 60.948 0.252 RESID 78 (V): CB 33.400 33.400 35.191 -1.791 RESID 78 (V): H 9.660 9.660 8.468 1.192 RESID 79 (E): N 121.900 121.900 126.430 -4.530 RESID 79 (E): HA 4.710 4.710 4.545 0.165 RESID 79 (E): C 174.600 174.600 174.063 0.537 RESID 79 (E): CA 53.900 53.900 55.009 -1.109 RESID 79 (E): CB 34.400 34.400 34.119 0.281 RESID 79 (E): H 8.980 8.980 8.118 0.862 RESID 80 (V): N 121.300 121.300 120.156 1.144 RESID 80 (V): HA 4.370 4.370 4.317 0.053 RESID 80 (V): CA 61.000 61.000 59.846 1.154 RESID 80 (V): CB 32.100 32.100 31.863 0.237 RESID 80 (V): H 8.410 8.410 8.280 0.130 RESID 81 (P): HA 4.260 4.260 4.074 0.186 RESID 81 (P): C 176.100 176.100 176.234 -0.134 RESID 81 (P): CA 63.100 63.100 64.451 -1.351 RESID 81 (P): CB 32.100 32.100 31.811 0.289 RESID 82 (F): N 122.200 122.200 114.006 8.194 RESID 82 (F): HA 4.290 4.290 4.391 -0.101 RESID 82 (F): C 175.300 175.300 174.990 0.310 RESID 82 (F): CA 58.100 58.100 56.583 1.517 RESID 82 (F): CB 39.400 39.400 38.300 1.100 RESID 82 (F): H 8.150 8.150 7.087 1.063 RESID 83 (N): N 120.800 120.800 117.048 3.752 RESID 83 (N): HA 4.440 4.440 4.374 0.066 RESID 83 (N): C 174.100 174.100 174.217 -0.117 RESID 83 (N): CA 52.700 52.700 53.917 -1.217 RESID 83 (N): CB 38.700 38.700 39.345 -0.645 RESID 83 (N): H 8.110 8.110 8.136 -0.026 RESID 84 (A): N 123.700 123.700 127.781 -4.081 RESID 84 (A): HA 4.080 4.080 4.511 -0.431 RESID 84 (A): C 177.100 177.100 176.372 0.728 RESID 84 (A): CA 52.400 52.400 52.304 0.096 RESID 84 (A): CB 19.100 19.100 19.910 -0.810 RESID 84 (A): H 8.020 8.020 8.228 -0.208 RESID 85 (R): N 120.200 120.200 120.905 -0.705 RESID 85 (R): HA 4.150 4.150 4.404 -0.254 RESID 85 (R): C 175.200 175.200 176.088 -0.888 RESID 85 (R): CA 56.000 56.000 56.149 -0.149 RESID 85 (R): CB 30.800 30.800 30.530 0.270 RESID 85 (R): H 8.040 8.040 8.429 -0.389 N HA C CA CB H RESID 1 (M): 5.243 -0.365 1.936 0.636 -2.004 0.519 RESID 2 (V): 2.804 -0.870 1.095 0.561 -2.441 -0.092 RESID 3 (I): -3.153 -0.160 1.209 -0.157 -1.585 -0.147 RESID 4 (R): 1.866 -0.125 0.074 -0.374 0.288 0.039 RESID 5 (E): 1.249 0.188 -1.266 -0.540 0.653 -0.243 RESID 6 (S): -1.825 -0.079 -0.556 -1.741 -0.129 -0.364 RESID 7 (V): 3.786 0.277 1.005 -1.484 0.839 0.063 RESID 8 (S): -3.110 -0.451 -0.960 -0.118 -1.020 -0.021 RESID 9 (R): 0.634 0.833 -0.025 -0.726 0.666 -1.104 RESID 10 (I): -4.252 0.390 0.253 -0.212 -0.450 0.861 RESID 11 (Y): -2.370 -0.265 -0.230 0.676 -0.572 0.623 RESID 12 (V): 3.328 -0.048 -0.787 0.700 1.667 0.485 RESID 13 (G): 0.332 ----- -0.921 -0.807 ----- 1.230 RESID 14 (N): -3.662 0.050 0.949 -0.697 0.877 0.199 RESID 15 (L): 0.843 0.442 ----- 1.876 -0.230 -0.232 RESID 16 (P): ----- -0.314 -5.515 -0.633 1.096 ----- RESID 17 (S): -3.194 0.182 0.229 0.211 0.274 -0.220 RESID 18 (H): -1.730 0.046 1.154 -0.193 -1.182 0.355 RESID 19 (V): -6.900 -0.021 -1.780 0.585 -2.204 -1.702 RESID 20 (S): -3.593 -0.004 0.184 -2.342 2.371 0.264 RESID 21 (S): -3.526 -0.318 -0.304 0.990 3.778 0.144 RESID 22 (R): -0.619 -0.169 -0.034 -0.528 -0.099 -0.648 RESID 23 (D): 0.015 -0.104 0.397 -0.136 0.651 -0.131 RESID 24 (V): 1.936 -0.712 -0.302 0.498 -0.169 -0.404 RESID 25 (E): 0.780 -0.492 -0.761 0.807 0.174 0.057 RESID 26 (N): -1.494 -0.264 0.428 0.497 -0.987 -0.080 RESID 27 (E): -0.496 -0.061 -2.272 -1.184 -0.700 -0.740 RESID 28 (F): -4.698 -0.122 -1.351 -1.521 1.299 -0.903 RESID 29 (R): 3.130 0.184 -0.011 -0.015 -0.270 0.125 RESID 30 (K): -1.945 -0.093 -1.038 -0.163 -0.644 0.183 RESID 31 (Y): -0.407 -0.218 -1.337 0.328 -1.533 -0.023 RESID 32 (G): 0.784 ----- 5.423 0.153 ----- 0.494 RESID 33 (N): -4.226 -0.215 0.482 0.445 -0.581 -0.147 RESID 34 (I): 0.210 -0.852 0.002 -0.629 1.527 -0.542 RESID 35 (L): -1.889 -0.377 0.544 -0.205 0.112 -0.213 RESID 36 (K): -0.928 -0.437 -0.775 0.086 0.170 -0.583 RESID 37 (C): 6.337 -1.084 -1.456 1.447 -4.882 0.022 RESID 38 (D): 7.087 -0.077 0.149 -0.547 -1.393 -0.750 RESID 39 (V): 2.142 -0.425 -0.941 -0.136 -0.109 -0.203 RESID 40 (K): 1.714 -0.451 -1.141 -0.026 -0.195 -0.749 RESID 41 (K): -3.592 -0.113 1.891 -0.360 -0.819 -0.628 RESID 42 (T): -3.884 -0.151 0.835 0.012 1.592 0.562 RESID 43 (V): -7.467 0.012 0.328 0.180 -0.110 0.060 RESID 44 (S): -0.967 0.007 -0.618 -0.258 0.001 -0.168 RESID 45 (G): 1.601 ----- -0.355 0.453 ----- 0.039 RESID 46 (A): 2.603 0.032 0.829 -0.025 -0.047 -0.232 RESID 47 (A): 1.381 0.413 1.049 1.050 -0.374 0.446 RESID 48 (F): 2.511 -0.318 -2.475 -0.656 -1.048 0.156 RESID 49 (A): -3.407 -0.028 -0.063 -1.150 2.394 0.855 RESID 50 (F): -4.769 0.039 1.471 -0.064 -0.419 -1.234 RESID 51 (I): 1.846 -0.447 -0.122 0.010 -1.930 -0.033 RESID 52 (E): 3.219 -0.347 0.379 0.842 -1.671 -0.058 RESID 53 (F): 1.932 -0.647 -1.696 3.062 -0.401 0.653 RESID 54 (E): -1.182 -0.183 -0.506 -0.818 0.333 -0.494 RESID 55 (D): -0.303 0.007 0.636 -1.105 1.963 0.675 RESID 56 (A): 2.020 -0.373 1.000 -0.319 -0.095 0.004 RESID 57 (R): 2.582 -0.274 0.554 0.657 0.367 0.467 RESID 58 (D): 1.661 -0.406 -0.967 -0.141 -0.692 -1.456 RESID 59 (A): -0.971 -1.546 -0.954 1.002 -0.279 -1.113 RESID 60 (A): -5.289 -0.149 2.658 -0.185 -0.680 -0.791 RESID 61 (D): 1.421 -0.224 -0.654 0.651 -0.165 -0.638 RESID 62 (A): -0.222 -1.561 -0.010 0.096 0.271 -0.401 RESID 63 (I): -2.460 -0.393 -0.189 1.634 1.515 -0.006 RESID 64 (K): -0.493 -0.513 1.950 1.113 0.969 -0.421 RESID 65 (E): -2.125 -0.285 1.149 2.465 -0.592 -0.013 RESID 66 (K): -4.177 0.153 0.394 -2.488 0.686 -0.319 RESID 67 (D): -0.745 -0.249 0.410 4.068 0.374 -0.197 RESID 68 (G): 8.373 ----- -1.507 1.077 ----- -0.138 RESID 69 (C): 0.944 -0.582 -2.027 0.042 -0.470 -0.279 RESID 70 (D): -0.472 -0.238 2.116 1.136 -1.465 -0.536 RESID 71 (F): 7.094 -0.420 -2.073 -0.605 -1.534 1.112 RESID 72 (E): 5.394 -0.505 0.205 -0.614 -1.521 0.336 RESID 73 (G): 0.844 ----- 0.073 0.578 ----- 0.392 RESID 74 (N): 0.707 -0.084 0.347 -2.132 0.276 -0.615 RESID 75 (K): 0.161 0.000 2.415 -0.511 -0.707 -0.110 RESID 76 (L): 4.079 -0.235 3.372 0.522 -2.412 0.755 RESID 77 (R): -4.046 -0.002 1.002 -0.989 -0.794 -1.073 RESID 78 (V): 2.549 0.361 -0.330 0.252 -1.791 1.192 RESID 79 (E): -4.530 0.165 0.537 -1.109 0.281 0.862 RESID 80 (V): 1.144 0.053 ----- 1.154 0.237 0.130 RESID 81 (P): ----- 0.186 -0.134 -1.351 0.289 ----- RESID 82 (F): 8.194 -0.101 0.310 1.517 1.100 1.063 RESID 83 (N): 3.752 0.066 -0.117 -1.217 -0.645 -0.026 RESID 84 (A): -4.081 -0.431 0.728 0.096 -0.810 -0.208 RESID 85 (R): -0.705 -0.254 -0.888 -0.149 0.270 -0.389 DATA CS_STAT_INFO N RMS: 3.325 ppm Count: 83 Average Difference: -0.004 +/- 3.345 ppm DATA CS_STAT_INFO HA RMS: 0.423 ppm Count: 91 Average Difference: 0.161 +/- 0.394 ppm DATA CS_STAT_INFO C RMS: 1.398 ppm Count: 84 Average Difference: -0.025 +/- 1.406 ppm DATA CS_STAT_INFO CA RMS: 1.062 ppm Count: 86 Average Difference: -0.022 +/- 1.068 ppm DATA CS_STAT_INFO CB RMS: 1.265 ppm Count: 81 Average Difference: 0.207 +/- 1.256 ppm DATA CS_STAT_INFO HN RMS: 0.591 ppm Count: 83 Average Difference: 0.077 +/- 0.589 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 0 (H): HA 4.590 4.590 4.754 -0.164 RESID 0 (H): C 174.000 174.000 173.892 0.108 RESID 0 (H): CA 55.300 55.300 55.507 -0.207 RESID 0 (H): CB 29.300 29.300 30.265 -0.965 RESID 1 (M): N 122.400 122.400 118.451 3.949 RESID 1 (M): HA 4.340 4.340 4.122 0.218 RESID 1 (M): C 175.600 175.600 175.895 -0.295 RESID 1 (M): CA 55.600 55.600 56.060 -0.460 RESID 1 (M): CB 32.800 32.800 32.643 0.157 RESID 1 (M): H 8.310 8.310 7.981 0.329 RESID 2 (V): N 123.200 123.200 119.837 3.363 RESID 2 (V): HA 3.960 3.960 4.280 -0.320 RESID 2 (V): C 175.600 175.600 175.322 0.278 RESID 2 (V): CA 62.300 62.300 61.993 0.307 RESID 2 (V): CB 32.300 32.300 32.991 -0.691 RESID 2 (V): H 8.180 8.180 8.569 -0.389 RESID 3 (I): N 126.200 126.200 121.120 5.080 RESID 3 (I): HA 4.050 4.050 4.062 -0.012 RESID 3 (I): C 175.800 175.800 176.281 -0.481 RESID 3 (I): CA 60.700 60.700 62.001 -1.301 RESID 3 (I): CB 38.300 38.300 38.137 0.163 RESID 3 (I): H 8.230 8.230 8.011 0.219 RESID 4 (R): N 126.100 126.100 124.578 1.522 RESID 4 (R): HA 4.180 4.180 4.366 -0.186 RESID 4 (R): C 175.900 175.900 176.093 -0.193 RESID 4 (R): CA 56.000 56.000 56.348 -0.348 RESID 4 (R): CB 30.700 30.700 30.939 -0.238 RESID 4 (R): H 8.360 8.360 8.528 -0.168 RESID 5 (E): N 122.200 122.200 120.945 1.255 RESID 5 (E): HA 4.140 4.140 4.580 -0.440 RESID 5 (E): C 176.100 176.100 175.497 0.603 RESID 5 (E): CA 56.600 56.600 56.253 0.347 RESID 5 (E): CB 30.300 30.300 29.677 0.623 RESID 5 (E): H 8.400 8.400 8.119 0.281 RESID 6 (S): N 116.200 116.200 119.695 -3.495 RESID 6 (S): HA 4.350 4.350 4.621 -0.271 RESID 6 (S): C 174.300 174.300 172.514 1.786 RESID 6 (S): CA 58.200 58.200 57.819 0.381 RESID 6 (S): CB 63.800 63.800 64.049 -0.249 RESID 6 (S): H 8.270 8.270 8.346 -0.076 RESID 7 (V): N 119.800 119.800 119.056 0.744 RESID 7 (V): HA 4.300 4.300 4.531 -0.231 RESID 7 (V): C 175.500 175.500 174.315 1.185 RESID 7 (V): CA 61.700 61.700 61.260 0.440 RESID 7 (V): CB 32.800 32.800 34.817 -2.017 RESID 7 (V): H 7.840 7.840 8.239 -0.399 RESID 8 (S): N 117.800 117.800 119.678 -1.878 RESID 8 (S): HA 4.240 4.240 4.655 -0.415 RESID 8 (S): C 172.500 172.500 174.188 -1.688 RESID 8 (S): CA 58.500 58.500 57.805 0.695 RESID 8 (S): CB 63.600 63.600 63.824 -0.224 RESID 8 (S): H 8.530 8.530 8.623 -0.093 RESID 9 (R): N 123.000 123.000 120.245 2.755 RESID 9 (R): HA 5.500 5.500 5.256 0.244 RESID 9 (R): C 175.000 175.000 175.462 -0.462 RESID 9 (R): CA 54.300 54.300 55.341 -1.041 RESID 9 (R): CB 33.400 33.400 34.477 -1.077 RESID 9 (R): H 7.350 7.350 8.470 -1.120 RESID 10 (I): N 114.000 114.000 119.445 -5.445 RESID 10 (I): HA 4.820 4.820 4.387 0.433 RESID 10 (I): C 173.000 173.000 174.299 -1.299 RESID 10 (I): CA 59.400 59.400 60.298 -0.898 RESID 10 (I): CB 40.900 40.900 40.014 0.886 RESID 10 (I): H 8.830 8.830 8.816 0.014 RESID 11 (Y): N 123.400 123.400 129.671 -6.271 RESID 11 (Y): HA 4.930 4.930 4.647 0.283 RESID 11 (Y): C 173.000 173.000 173.662 -0.662 RESID 11 (Y): CA 56.000 56.000 57.087 -1.087 RESID 11 (Y): CB 40.900 40.900 39.517 1.383 RESID 11 (Y): H 8.690 8.690 8.640 0.050 RESID 12 (V): N 126.300 126.300 128.998 -2.698 RESID 12 (V): HA 4.560 4.560 4.706 -0.146 RESID 12 (V): C 174.100 174.100 173.307 0.793 RESID 12 (V): CA 60.200 60.200 59.608 0.592 RESID 12 (V): CB 33.400 33.400 35.666 -2.265 RESID 12 (V): H 8.370 8.370 7.631 0.739 RESID 13 (G): N 113.000 113.000 113.547 -0.547 RESID 13 (G): C 173.100 173.100 172.586 0.514 RESID 13 (G): CA 43.300 43.300 43.156 0.144 RESID 13 (G): H 9.350 9.350 8.674 0.676 RESID 14 (N): N 113.900 113.900 114.503 -0.603 RESID 14 (N): HA 4.280 4.280 3.984 0.296 RESID 14 (N): C 175.800 175.800 174.653 1.147 RESID 14 (N): CA 53.600 53.600 53.904 -0.304 RESID 14 (N): CB 37.700 37.700 37.206 0.494 RESID 14 (N): H 8.800 8.800 7.559 1.241 RESID 15 (L): N 115.800 115.800 115.344 0.456 RESID 15 (L): HA 4.990 4.990 4.610 0.380 RESID 15 (L): CA 55.600 55.600 53.754 1.846 RESID 15 (L): CB 41.600 41.600 41.606 -0.006 RESID 15 (L): H 7.150 7.150 7.078 0.072 RESID 16 (P): HA 4.070 4.070 4.511 -0.441 RESID 16 (P): C 171.500 171.500 176.435 -4.935 RESID 16 (P): CA 62.500 62.500 63.000 -0.500 RESID 16 (P): CB 32.000 32.000 31.779 0.221 RESID 17 (S): N 115.200 115.200 116.298 -1.098 RESID 17 (S): HA 4.300 4.300 4.074 0.226 RESID 17 (S): C 174.200 174.200 174.277 -0.077 RESID 17 (S): CA 58.200 58.200 60.015 -1.815 RESID 17 (S): CB 63.900 63.900 62.727 1.173 RESID 17 (S): H 8.470 8.470 8.802 -0.332 RESID 18 (H): N 120.800 120.800 120.313 0.487 RESID 18 (H): HA 4.550 4.550 4.748 -0.198 RESID 18 (H): C 175.100 175.100 173.494 1.606 RESID 18 (H): CA 55.500 55.500 55.286 0.214 RESID 18 (H): CB 29.300 29.300 31.024 -1.724 RESID 18 (H): H 8.540 8.540 8.102 0.438 RESID 19 (V): N 115.700 115.700 123.273 -7.573 RESID 19 (V): HA 4.260 4.260 4.261 -0.001 RESID 19 (V): C 174.000 174.000 175.394 -1.394 RESID 19 (V): CA 61.900 61.900 61.906 -0.006 RESID 19 (V): CB 32.600 32.600 32.964 -0.364 RESID 19 (V): H 6.650 6.650 7.934 -1.284 RESID 20 (S): N 118.800 118.800 121.232 -2.432 RESID 20 (S): HA 4.710 4.710 4.626 0.084 RESID 20 (S): C 175.900 175.900 175.739 0.161 RESID 20 (S): CA 55.800 55.800 57.953 -2.153 RESID 20 (S): CB 66.600 66.600 64.254 2.346 RESID 20 (S): H 8.930 8.930 8.538 0.392 RESID 21 (S): N 117.100 117.100 122.605 -5.505 RESID 21 (S): HA 3.880 3.880 4.150 -0.270 RESID 21 (S): C 176.200 176.200 176.456 -0.256 RESID 21 (S): CA 62.300 62.300 61.039 1.261 RESID 21 (S): CB 66.800 66.800 63.309 3.490 RESID 21 (S): H 9.080 9.080 9.097 -0.017 RESID 22 (R): N 121.200 121.200 120.799 0.401 RESID 22 (R): HA 3.990 3.990 4.172 -0.182 RESID 22 (R): C 177.900 177.900 178.276 -0.376 RESID 22 (R): CA 58.700 58.700 59.013 -0.313 RESID 22 (R): CB 29.600 29.600 29.872 -0.272 RESID 22 (R): H 7.940 7.940 8.384 -0.444 RESID 23 (D): N 118.800 118.800 120.211 -1.411 RESID 23 (D): HA 4.390 4.390 4.528 -0.138 RESID 23 (D): C 179.200 179.200 178.399 0.801 RESID 23 (D): CA 57.300 57.300 56.888 0.412 RESID 23 (D): CB 41.000 41.000 40.425 0.575 RESID 23 (D): H 7.480 7.480 7.787 -0.307 RESID 24 (V): N 119.500 119.500 119.139 0.361 RESID 24 (V): HA 3.370 3.370 3.567 -0.197 RESID 24 (V): C 177.500 177.500 177.404 0.096 RESID 24 (V): CA 66.900 66.900 66.127 0.773 RESID 24 (V): CB 31.400 31.400 31.467 -0.067 RESID 24 (V): H 7.450 7.450 7.477 -0.027 RESID 25 (E): N 121.400 121.400 121.618 -0.218 RESID 25 (E): HA 3.570 3.570 3.906 -0.336 RESID 25 (E): C 178.400 178.400 178.190 0.210 RESID 25 (E): CA 60.600 60.600 60.270 0.330 RESID 25 (E): CB 29.600 29.600 29.545 0.055 RESID 25 (E): H 8.580 8.580 8.243 0.337 RESID 26 (N): N 114.800 114.800 117.166 -2.366 RESID 26 (N): HA 4.320 4.320 4.459 -0.139 RESID 26 (N): C 177.400 177.400 177.421 -0.021 RESID 26 (N): CA 55.900 55.900 55.792 0.108 RESID 26 (N): CB 37.900 37.900 38.559 -0.659 RESID 26 (N): H 8.180 8.180 7.998 0.182 RESID 27 (E): N 118.900 118.900 119.660 -0.760 RESID 27 (E): HA 4.140 4.140 4.124 0.016 RESID 27 (E): C 176.400 176.400 179.153 -2.753 RESID 27 (E): CA 57.400 57.400 58.788 -1.388 RESID 27 (E): CB 29.400 29.400 29.513 -0.113 RESID 27 (E): H 7.340 7.340 7.425 -0.085 RESID 28 (F): N 114.100 114.100 119.007 -4.907 RESID 28 (F): HA 4.550 4.550 4.681 -0.131 RESID 28 (F): C 176.300 176.300 178.210 -1.910 RESID 28 (F): CA 60.000 60.000 60.446 -0.446 RESID 28 (F): CB 40.800 40.800 38.864 1.936 RESID 28 (F): H 7.660 7.660 8.049 -0.389 RESID 29 (R): N 121.700 121.700 118.693 3.007 RESID 29 (R): HA 4.410 4.410 4.565 -0.155 RESID 29 (R): C 177.100 177.100 177.767 -0.667 RESID 29 (R): CA 58.200 58.200 58.722 -0.522 RESID 29 (R): CB 29.300 29.300 29.772 -0.472 RESID 29 (R): H 8.120 8.120 8.623 -0.503 RESID 30 (K): N 117.200 117.200 118.985 -1.785 RESID 30 (K): HA 3.830 3.830 4.185 -0.355 RESID 30 (K): C 177.100 177.100 178.054 -0.954 RESID 30 (K): CA 57.800 57.800 58.141 -0.341 RESID 30 (K): CB 31.100 31.100 31.952 -0.852 RESID 30 (K): H 7.630 7.630 8.009 -0.379 RESID 31 (Y): N 117.100 117.100 118.552 -1.452 RESID 31 (Y): HA 4.150 4.150 4.359 -0.209 RESID 31 (Y): C 174.400 174.400 175.651 -1.251 RESID 31 (Y): CA 59.900 59.900 59.478 0.422 RESID 31 (Y): CB 37.900 37.900 39.334 -1.434 RESID 31 (Y): H 7.410 7.410 8.096 -0.686 RESID 32 (G): N 104.100 104.100 104.837 -0.737 RESID 32 (G): C 177.000 177.000 172.999 4.001 RESID 32 (G): CA 44.500 44.500 44.487 0.013 RESID 32 (G): H 7.240 7.240 7.306 -0.066 RESID 33 (N): N 115.300 115.300 119.457 -4.157 RESID 33 (N): HA 4.440 4.440 4.886 -0.446 RESID 33 (N): C 175.500 175.500 174.770 0.730 RESID 33 (N): CA 54.300 54.300 53.582 0.718 RESID 33 (N): CB 38.400 38.400 39.480 -1.081 RESID 33 (N): H 8.460 8.460 8.572 -0.112 RESID 34 (I): N 126.700 126.700 125.480 1.220 RESID 34 (I): HA 3.790 3.790 4.720 -0.930 RESID 34 (I): C 175.600 175.600 175.465 0.135 RESID 34 (I): CA 61.300 61.300 59.834 1.466 RESID 34 (I): CB 40.000 40.000 39.265 0.735 RESID 34 (I): H 8.050 8.050 8.490 -0.440 RESID 35 (L): N 127.400 127.400 129.426 -2.026 RESID 35 (L): HA 4.160 4.160 4.358 -0.198 RESID 35 (L): C 177.200 177.200 176.668 0.532 RESID 35 (L): CA 55.500 55.500 56.541 -1.042 RESID 35 (L): CB 42.700 42.700 42.096 0.604 RESID 35 (L): H 8.780 8.780 9.189 -0.409 RESID 36 (K): N 117.000 117.000 114.339 2.661 RESID 36 (K): HA 4.240 4.240 4.492 -0.252 RESID 36 (K): C 173.600 173.600 174.017 -0.417 RESID 36 (K): CA 55.900 55.900 55.876 0.024 RESID 36 (K): CB 36.600 36.600 34.813 1.787 RESID 36 (K): H 7.110 7.110 7.459 -0.349 RESID 37 (C): N 125.400 125.400 120.581 4.819 RESID 37 (C): HA 4.700 4.700 5.389 -0.689 RESID 37 (C): C 171.600 171.600 173.192 -1.592 RESID 37 (C): CA 57.900 57.900 57.411 0.489 RESID 37 (C): CB 27.100 27.100 30.257 -3.157 RESID 37 (C): H 8.610 8.610 8.589 0.021 RESID 38 (D): N 128.200 128.200 124.661 3.539 RESID 38 (D): HA 4.950 4.950 4.928 0.022 RESID 38 (D): C 174.300 174.300 173.559 0.741 RESID 38 (D): CA 53.200 53.200 53.751 -0.551 RESID 38 (D): CB 44.300 44.300 45.098 -0.798 RESID 38 (D): H 8.290 8.290 8.659 -0.369 RESID 39 (V): N 123.500 123.500 120.716 2.784 RESID 39 (V): HA 4.300 4.300 4.944 -0.644 RESID 39 (V): C 175.000 175.000 173.900 1.100 RESID 39 (V): CA 61.700 61.700 61.037 0.663 RESID 39 (V): CB 33.100 33.100 35.503 -2.403 RESID 39 (V): H 8.380 8.380 8.441 -0.061 RESID 40 (K): N 129.100 129.100 127.485 1.615 RESID 40 (K): HA 4.320 4.320 4.885 -0.565 RESID 40 (K): C 173.700 173.700 174.526 -0.826 RESID 40 (K): CA 53.900 53.900 54.981 -1.081 RESID 40 (K): CB 35.500 35.500 35.661 -0.161 RESID 40 (K): H 8.680 8.680 9.281 -0.601 RESID 41 (K): N 117.300 117.300 121.347 -4.047 RESID 41 (K): HA 4.980 4.980 5.516 -0.536 RESID 41 (K): C 177.800 177.800 175.498 2.302 RESID 41 (K): CA 54.600 54.600 54.678 -0.078 RESID 41 (K): CB 35.000 35.000 35.899 -0.899 RESID 41 (K): H 7.900 7.900 8.413 -0.513 RESID 42 (T): N 113.200 113.200 112.732 0.468 RESID 42 (T): HA 4.680 4.680 4.798 -0.118 RESID 42 (T): C 176.900 176.900 176.361 0.539 RESID 42 (T): CA 60.200 60.200 60.479 -0.279 RESID 42 (T): CB 71.600 71.600 70.301 1.299 RESID 42 (T): H 8.730 8.730 8.620 0.110 RESID 43 (V): N 120.000 120.000 118.755 1.245 RESID 43 (V): HA 3.920 3.920 4.037 -0.117 RESID 43 (V): C 177.000 177.000 176.762 0.238 RESID 43 (V): CA 64.700 64.700 64.429 0.271 RESID 43 (V): CB 31.800 31.800 31.673 0.127 RESID 43 (V): H 8.730 8.730 8.506 0.224 RESID 44 (S): N 113.400 113.400 115.762 -2.362 RESID 44 (S): HA 4.360 4.360 4.401 -0.041 RESID 44 (S): C 174.800 174.800 175.446 -0.646 RESID 44 (S): CA 58.400 58.400 58.484 -0.084 RESID 44 (S): CB 63.500 63.500 63.356 0.144 RESID 44 (S): H 7.760 7.760 8.037 -0.277 RESID 45 (G): N 110.200 110.200 108.791 1.409 RESID 45 (G): C 173.500 173.500 174.103 -0.603 RESID 45 (G): CA 45.300 45.300 45.049 0.251 RESID 45 (G): H 7.820 7.820 7.771 0.049 RESID 46 (A): N 123.900 123.900 122.526 1.374 RESID 46 (A): HA 4.390 4.390 4.464 -0.074 RESID 46 (A): C 176.100 176.100 175.501 0.599 RESID 46 (A): CA 51.900 51.900 51.774 0.126 RESID 46 (A): CB 19.800 19.800 20.236 -0.436 RESID 46 (A): H 7.440 7.440 7.500 -0.060 RESID 47 (A): N 123.100 123.100 122.402 0.698 RESID 47 (A): HA 5.200 5.200 5.260 -0.060 RESID 47 (A): C 176.100 176.100 175.229 0.871 RESID 47 (A): CA 50.900 50.900 50.860 0.040 RESID 47 (A): CB 21.900 21.900 22.510 -0.610 RESID 47 (A): H 8.350 8.350 7.785 0.565 RESID 48 (F): N 118.700 118.700 118.834 -0.134 RESID 48 (F): HA 5.030 5.030 5.223 -0.193 RESID 48 (F): C 171.600 171.600 173.969 -2.369 RESID 48 (F): CA 55.700 55.700 57.213 -1.513 RESID 48 (F): CB 41.200 41.200 43.756 -2.556 RESID 48 (F): H 8.550 8.550 9.073 -0.523 RESID 49 (A): N 120.400 120.400 124.740 -4.340 RESID 49 (A): HA 5.330 5.330 5.418 -0.088 RESID 49 (A): C 175.500 175.500 175.471 0.029 RESID 49 (A): CA 49.300 49.300 50.181 -0.881 RESID 49 (A): CB 23.700 23.700 22.104 1.596 RESID 49 (A): H 9.240 9.240 9.209 0.031 RESID 50 (F): N 115.000 115.000 120.654 -5.654 RESID 50 (F): HA 5.600 5.600 5.409 0.191 RESID 50 (F): C 176.000 176.000 174.415 1.585 RESID 50 (F): CA 56.500 56.500 56.708 -0.208 RESID 50 (F): CB 42.200 42.200 41.751 0.449 RESID 50 (F): H 7.920 7.920 9.067 -1.147 RESID 51 (I): N 123.000 123.000 122.243 0.757 RESID 51 (I): HA 4.450 4.450 4.670 -0.220 RESID 51 (I): C 173.700 173.700 173.980 -0.280 RESID 51 (I): CA 60.200 60.200 60.412 -0.212 RESID 51 (I): CB 40.700 40.700 42.291 -1.591 RESID 51 (I): H 8.490 8.490 8.529 -0.039 RESID 52 (E): N 126.600 126.600 125.882 0.718 RESID 52 (E): HA 4.770 4.770 5.011 -0.241 RESID 52 (E): C 175.300 175.300 175.094 0.206 RESID 52 (E): CA 54.700 54.700 54.093 0.607 RESID 52 (E): CB 31.500 31.500 32.157 -0.657 RESID 52 (E): H 8.610 8.610 8.934 -0.324 RESID 53 (F): N 126.100 126.100 126.163 -0.063 RESID 53 (F): HA 4.800 4.800 4.930 -0.130 RESID 53 (F): C 175.400 175.400 176.532 -1.132 RESID 53 (F): CA 58.200 58.200 56.963 1.237 RESID 53 (F): CB 40.900 40.900 40.952 -0.052 RESID 53 (F): H 8.800 8.800 8.764 0.036 RESID 54 (E): N 120.700 120.700 121.570 -0.870 RESID 54 (E): HA 3.930 3.930 4.189 -0.259 RESID 54 (E): C 175.300 175.300 175.749 -0.449 RESID 54 (E): CA 59.100 59.100 59.115 -0.015 RESID 54 (E): CB 30.800 30.800 30.579 0.221 RESID 54 (E): H 8.160 8.160 8.675 -0.515 RESID 55 (D): N 117.900 117.900 118.682 -0.782 RESID 55 (D): HA 4.920 4.920 4.868 0.052 RESID 55 (D): C 176.400 176.400 175.475 0.925 RESID 55 (D): CA 52.400 52.400 53.344 -0.944 RESID 55 (D): CB 44.400 44.400 42.440 1.960 RESID 55 (D): H 8.740 8.740 8.065 0.675 RESID 56 (A): N 128.900 128.900 127.907 0.993 RESID 56 (A): HA 3.830 3.830 4.023 -0.193 RESID 56 (A): C 179.800 179.800 178.405 1.395 RESID 56 (A): CA 55.200 55.200 54.895 0.305 RESID 56 (A): CB 18.900 18.900 19.214 -0.314 RESID 56 (A): H 8.800 8.800 8.574 0.226 RESID 57 (R): N 119.200 119.200 117.672 1.528 RESID 57 (R): HA 3.890 3.890 4.097 -0.207 RESID 57 (R): C 178.000 178.000 177.670 0.330 RESID 57 (R): CA 58.900 58.900 58.992 -0.092 RESID 57 (R): CB 29.300 29.300 29.675 -0.375 RESID 57 (R): H 8.950 8.950 8.098 0.852 RESID 58 (D): N 120.900 120.900 117.624 3.276 RESID 58 (D): HA 4.090 4.090 4.500 -0.410 RESID 58 (D): C 176.700 176.700 177.374 -0.674 RESID 58 (D): CA 56.500 56.500 56.191 0.309 RESID 58 (D): CB 39.900 39.900 40.788 -0.888 RESID 58 (D): H 7.020 7.020 8.231 -1.211 RESID 59 (A): N 119.700 119.700 121.600 -1.900 RESID 59 (A): HA 3.080 3.080 3.915 -0.835 RESID 59 (A): C 178.100 178.100 178.287 -0.187 RESID 59 (A): CA 54.300 54.300 53.150 1.150 RESID 59 (A): CB 18.400 18.400 17.694 0.706 RESID 59 (A): H 6.440 6.440 7.843 -1.403 RESID 60 (A): N 117.600 117.600 122.106 -4.506 RESID 60 (A): HA 3.830 3.830 3.860 -0.030 RESID 60 (A): C 180.900 180.900 178.851 2.049 RESID 60 (A): CA 54.900 54.900 55.019 -0.119 RESID 60 (A): CB 17.700 17.700 18.242 -0.542 RESID 60 (A): H 7.330 7.330 7.697 -0.367 RESID 61 (D): N 120.100 120.100 118.519 1.581 RESID 61 (D): HA 4.210 4.210 4.367 -0.157 RESID 61 (D): C 176.700 176.700 178.171 -1.471 RESID 61 (D): CA 57.100 57.100 57.347 -0.248 RESID 61 (D): CB 40.100 40.100 40.379 -0.279 RESID 61 (D): H 7.590 7.590 7.914 -0.324 RESID 62 (A): N 122.200 122.200 122.941 -0.741 RESID 62 (A): HA 2.420 2.420 3.739 -1.319 RESID 62 (A): C 179.300 179.300 179.360 -0.060 RESID 62 (A): CA 54.600 54.600 54.502 0.098 RESID 62 (A): CB 19.100 19.100 18.072 1.028 RESID 62 (A): H 7.440 7.440 7.123 0.317 RESID 63 (I): N 116.700 116.700 117.951 -1.251 RESID 63 (I): HA 3.240 3.240 3.753 -0.513 RESID 63 (I): C 177.800 177.800 177.257 0.543 RESID 63 (I): CA 65.600 65.600 64.201 1.399 RESID 63 (I): CB 38.900 38.900 37.517 1.383 RESID 63 (I): H 7.540 7.540 7.642 -0.102 RESID 64 (K): N 117.400 117.400 116.368 1.032 RESID 64 (K): HA 3.900 3.900 4.176 -0.276 RESID 64 (K): C 178.900 178.900 179.439 -0.539 RESID 64 (K): CA 58.800 58.800 57.897 0.903 RESID 64 (K): CB 32.600 32.600 32.612 -0.012 RESID 64 (K): H 7.490 7.490 8.071 -0.581 RESID 65 (E): N 113.800 113.800 120.450 -6.650 RESID 65 (E): HA 4.160 4.160 4.308 -0.148 RESID 65 (E): C 178.300 178.300 178.269 0.031 RESID 65 (E): CA 58.300 58.300 58.559 -0.259 RESID 65 (E): CB 30.700 30.700 29.278 1.422 RESID 65 (E): H 7.960 7.960 8.200 -0.240 RESID 66 (K): N 114.700 114.700 118.089 -3.389 RESID 66 (K): HA 4.470 4.470 4.389 0.081 RESID 66 (K): C 177.500 177.500 176.470 1.030 RESID 66 (K): CA 54.400 54.400 55.774 -1.374 RESID 66 (K): CB 33.000 33.000 31.975 1.025 RESID 66 (K): H 8.050 8.050 7.910 0.140 RESID 67 (D): N 118.800 118.800 119.413 -0.613 RESID 67 (D): HA 4.220 4.220 4.495 -0.276 RESID 67 (D): C 177.700 177.700 177.607 0.093 RESID 67 (D): CA 58.400 58.400 54.340 4.060 RESID 67 (D): CB 41.400 41.400 41.125 0.275 RESID 67 (D): H 7.620 7.620 7.466 0.154 RESID 68 (G): N 115.600 115.600 107.891 7.709 RESID 68 (G): C 173.800 173.800 175.346 -1.546 RESID 68 (G): CA 45.900 45.900 44.894 1.006 RESID 68 (G): H 8.470 8.470 8.593 -0.123 RESID 69 (C): N 119.200 119.200 118.568 0.632 RESID 69 (C): HA 4.160 4.160 4.645 -0.485 RESID 69 (C): C 172.600 172.600 174.558 -1.958 RESID 69 (C): CA 58.000 58.000 57.779 0.222 RESID 69 (C): CB 28.700 28.700 29.389 -0.689 RESID 69 (C): H 7.890 7.890 8.407 -0.517 RESID 70 (D): N 122.200 122.200 122.823 -0.623 RESID 70 (D): HA 4.830 4.830 4.948 -0.118 RESID 70 (D): C 176.400 176.400 174.506 1.894 RESID 70 (D): CA 54.700 54.700 53.451 1.249 RESID 70 (D): CB 42.700 42.700 44.559 -1.859 RESID 70 (D): H 8.360 8.360 8.697 -0.337 RESID 71 (F): N 127.600 127.600 120.886 6.714 RESID 71 (F): HA 4.600 4.600 4.887 -0.287 RESID 71 (F): C 173.600 173.600 175.243 -1.643 RESID 71 (F): CA 56.800 56.800 57.151 -0.351 RESID 71 (F): CB 40.700 40.700 41.133 -0.433 RESID 71 (F): H 9.390 9.390 8.252 1.138 RESID 72 (E): N 123.900 123.900 118.942 4.958 RESID 72 (E): HA 3.540 3.540 3.684 -0.144 RESID 72 (E): C 175.500 175.500 175.393 0.107 RESID 72 (E): CA 56.700 56.700 56.797 -0.097 RESID 72 (E): CB 27.300 27.300 28.549 -1.249 RESID 72 (E): H 8.940 8.940 7.716 1.224 RESID 73 (G): N 105.200 105.200 103.530 1.670 RESID 73 (G): C 174.100 174.100 173.587 0.513 RESID 73 (G): CA 45.600 45.600 44.899 0.701 RESID 73 (G): H 8.350 8.350 7.924 0.426 RESID 74 (N): N 121.000 121.000 120.614 0.386 RESID 74 (N): HA 4.760 4.760 4.898 -0.138 RESID 74 (N): C 174.000 174.000 174.291 -0.291 RESID 74 (N): CA 50.900 50.900 52.819 -1.919 RESID 74 (N): CB 39.700 39.700 40.425 -0.725 RESID 74 (N): H 7.740 7.740 7.798 -0.058 RESID 75 (K): N 121.400 121.400 123.041 -1.641 RESID 75 (K): HA 4.470 4.470 4.606 -0.136 RESID 75 (K): C 176.900 176.900 175.082 1.818 RESID 75 (K): CA 55.300 55.300 55.344 -0.045 RESID 75 (K): CB 31.900 31.900 31.307 0.593 RESID 75 (K): H 8.380 8.380 8.636 -0.256 RESID 76 (L): N 127.400 127.400 120.758 6.642 RESID 76 (L): HA 4.430 4.430 4.501 -0.071 RESID 76 (L): C 177.600 177.600 174.380 3.220 RESID 76 (L): CA 55.300 55.300 54.590 0.710 RESID 76 (L): CB 43.100 43.100 45.263 -2.163 RESID 76 (L): H 8.950 8.950 7.635 1.315 RESID 77 (R): N 121.800 121.800 125.776 -3.976 RESID 77 (R): HA 4.900 4.900 4.862 0.038 RESID 77 (R): C 174.700 174.700 173.548 1.152 RESID 77 (R): CA 54.000 54.000 54.951 -0.951 RESID 77 (R): CB 32.300 32.300 33.090 -0.790 RESID 77 (R): H 7.530 7.530 8.364 -0.834 RESID 78 (V): N 127.000 127.000 125.722 1.278 RESID 78 (V): HA 5.280 5.280 4.908 0.372 RESID 78 (V): C 174.200 174.200 174.439 -0.239 RESID 78 (V): CA 61.200 61.200 60.708 0.492 RESID 78 (V): CB 33.400 33.400 36.085 -2.685 RESID 78 (V): H 9.660 9.660 8.558 1.102 RESID 79 (E): N 121.900 121.900 124.836 -2.936 RESID 79 (E): HA 4.710 4.710 4.567 0.143 RESID 79 (E): C 174.600 174.600 175.120 -0.520 RESID 79 (E): CA 53.900 53.900 54.811 -0.911 RESID 79 (E): CB 34.400 34.400 32.282 2.118 RESID 79 (E): H 8.980 8.980 8.078 0.902 RESID 80 (V): N 121.300 121.300 120.402 0.898 RESID 80 (V): HA 4.370 4.370 4.012 0.358 RESID 80 (V): CA 61.000 61.000 62.239 -1.239 RESID 80 (V): CB 32.100 32.100 32.163 -0.062 RESID 80 (V): H 8.410 8.410 8.390 0.020 RESID 81 (P): HA 4.260 4.260 4.594 -0.334 RESID 81 (P): C 176.100 176.100 176.084 0.016 RESID 81 (P): CA 63.100 63.100 63.137 -0.037 RESID 81 (P): CB 32.100 32.100 29.743 2.357 RESID 82 (F): N 122.200 122.200 116.099 6.101 RESID 82 (F): HA 4.290 4.290 4.020 0.270 RESID 82 (F): C 175.300 175.300 174.393 0.907 RESID 82 (F): CA 58.100 58.100 59.259 -1.159 RESID 82 (F): CB 39.400 39.400 36.747 2.653 RESID 82 (F): H 8.150 8.150 8.110 0.040 RESID 83 (N): N 120.800 120.800 115.325 5.475 RESID 83 (N): HA 4.440 4.440 4.406 0.034 RESID 83 (N): C 174.100 174.100 173.996 0.104 RESID 83 (N): CA 52.700 52.700 53.702 -1.002 RESID 83 (N): CB 38.700 38.700 38.049 0.651 RESID 83 (N): H 8.110 8.110 8.332 -0.222 RESID 84 (A): N 123.700 123.700 123.830 -0.130 RESID 84 (A): HA 4.080 4.080 4.471 -0.391 RESID 84 (A): C 177.100 177.100 176.574 0.526 RESID 84 (A): CA 52.400 52.400 51.170 1.230 RESID 84 (A): CB 19.100 19.100 21.706 -2.606 RESID 84 (A): H 8.020 8.020 8.007 0.013 RESID 85 (R): N 120.200 120.200 118.816 1.384 RESID 85 (R): HA 4.150 4.150 3.955 0.195 RESID 85 (R): C 175.200 175.200 175.119 0.081 RESID 85 (R): CA 56.000 56.000 57.508 -1.508 RESID 85 (R): CB 30.800 30.800 28.823 1.977 RESID 85 (R): H 8.040 8.040 8.527 -0.487 N HA C CA CB H RESID 1 (M): 3.949 0.218 -0.295 -0.460 0.157 0.329 RESID 2 (V): 3.363 -0.320 0.278 0.307 -0.691 -0.389 RESID 3 (I): 5.080 -0.012 -0.481 -1.301 0.163 0.219 RESID 4 (R): 1.522 -0.186 -0.193 -0.348 -0.238 -0.168 RESID 5 (E): 1.255 -0.440 0.603 0.347 0.623 0.281 RESID 6 (S): -3.495 -0.271 1.786 0.381 -0.249 -0.076 RESID 7 (V): 0.744 -0.231 1.185 0.440 -2.017 -0.399 RESID 8 (S): -1.878 -0.415 -1.688 0.695 -0.224 -0.093 RESID 9 (R): 2.755 0.244 -0.462 -1.041 -1.077 -1.120 RESID 10 (I): -5.445 0.433 -1.299 -0.898 0.886 0.014 RESID 11 (Y): -6.271 0.283 -0.662 -1.087 1.383 0.050 RESID 12 (V): -2.698 -0.146 0.793 0.592 -2.265 0.739 RESID 13 (G): -0.547 ----- 0.514 0.144 ----- 0.676 RESID 14 (N): -0.603 0.296 1.147 -0.304 0.494 1.241 RESID 15 (L): 0.456 0.380 ----- 1.846 -0.006 0.072 RESID 16 (P): ----- -0.441 -4.935 -0.500 0.221 ----- RESID 17 (S): -1.098 0.226 -0.077 -1.815 1.173 -0.332 RESID 18 (H): 0.487 -0.198 1.606 0.214 -1.724 0.438 RESID 19 (V): -7.573 -0.001 -1.394 -0.006 -0.364 -1.284 RESID 20 (S): -2.432 0.084 0.161 -2.153 2.346 0.392 RESID 21 (S): -5.505 -0.270 -0.256 1.261 3.490 -0.017 RESID 22 (R): 0.401 -0.182 -0.376 -0.313 -0.272 -0.444 RESID 23 (D): -1.411 -0.138 0.801 0.412 0.575 -0.307 RESID 24 (V): 0.361 -0.197 0.096 0.773 -0.067 -0.027 RESID 25 (E): -0.218 -0.336 0.210 0.330 0.055 0.337 RESID 26 (N): -2.366 -0.139 -0.021 0.108 -0.659 0.182 RESID 27 (E): -0.760 0.016 -2.753 -1.388 -0.113 -0.085 RESID 28 (F): -4.907 -0.131 -1.910 -0.446 1.936 -0.389 RESID 29 (R): 3.007 -0.155 -0.667 -0.522 -0.472 -0.503 RESID 30 (K): -1.785 -0.355 -0.954 -0.341 -0.852 -0.379 RESID 31 (Y): -1.452 -0.209 -1.251 0.422 -1.434 -0.686 RESID 32 (G): -0.737 ----- 4.001 0.013 ----- -0.066 RESID 33 (N): -4.157 -0.446 0.730 0.718 -1.081 -0.112 RESID 34 (I): 1.220 -0.930 0.135 1.466 0.735 -0.440 RESID 35 (L): -2.026 -0.198 0.532 -1.042 0.604 -0.409 RESID 36 (K): 2.661 -0.252 -0.417 0.024 1.787 -0.349 RESID 37 (C): 4.819 -0.689 -1.592 0.489 -3.157 0.021 RESID 38 (D): 3.539 0.022 0.741 -0.551 -0.798 -0.369 RESID 39 (V): 2.784 -0.644 1.100 0.663 -2.403 -0.061 RESID 40 (K): 1.615 -0.565 -0.826 -1.081 -0.161 -0.601 RESID 41 (K): -4.047 -0.536 2.302 -0.078 -0.899 -0.513 RESID 42 (T): 0.468 -0.118 0.539 -0.279 1.299 0.110 RESID 43 (V): 1.245 -0.117 0.238 0.271 0.127 0.224 RESID 44 (S): -2.362 -0.041 -0.646 -0.084 0.144 -0.277 RESID 45 (G): 1.409 ----- -0.603 0.251 ----- 0.049 RESID 46 (A): 1.374 -0.074 0.599 0.126 -0.436 -0.060 RESID 47 (A): 0.698 -0.060 0.871 0.040 -0.610 0.565 RESID 48 (F): -0.134 -0.193 -2.369 -1.513 -2.556 -0.523 RESID 49 (A): -4.340 -0.088 0.029 -0.881 1.596 0.031 RESID 50 (F): -5.654 0.191 1.585 -0.208 0.449 -1.147 RESID 51 (I): 0.757 -0.220 -0.280 -0.212 -1.591 -0.039 RESID 52 (E): 0.718 -0.241 0.206 0.607 -0.657 -0.324 RESID 53 (F): -0.063 -0.130 -1.132 1.237 -0.052 0.036 RESID 54 (E): -0.870 -0.259 -0.449 -0.015 0.221 -0.515 RESID 55 (D): -0.782 0.052 0.925 -0.944 1.960 0.675 RESID 56 (A): 0.993 -0.193 1.395 0.305 -0.314 0.226 RESID 57 (R): 1.528 -0.207 0.330 -0.092 -0.375 0.852 RESID 58 (D): 3.276 -0.410 -0.674 0.309 -0.888 -1.211 RESID 59 (A): -1.900 -0.835 -0.187 1.150 0.706 -1.403 RESID 60 (A): -4.506 -0.030 2.049 -0.119 -0.542 -0.367 RESID 61 (D): 1.581 -0.157 -1.471 -0.248 -0.279 -0.324 RESID 62 (A): -0.741 -1.319 -0.060 0.098 1.028 0.317 RESID 63 (I): -1.251 -0.513 0.543 1.399 1.383 -0.102 RESID 64 (K): 1.032 -0.276 -0.539 0.903 -0.012 -0.581 RESID 65 (E): -6.650 -0.148 0.031 -0.259 1.422 -0.240 RESID 66 (K): -3.389 0.081 1.030 -1.374 1.025 0.140 RESID 67 (D): -0.613 -0.276 0.093 4.060 0.275 0.154 RESID 68 (G): 7.709 ----- -1.546 1.006 ----- -0.123 RESID 69 (C): 0.632 -0.485 -1.958 0.222 -0.689 -0.517 RESID 70 (D): -0.623 -0.118 1.894 1.249 -1.859 -0.337 RESID 71 (F): 6.714 -0.287 -1.643 -0.351 -0.433 1.138 RESID 72 (E): 4.958 -0.144 0.107 -0.097 -1.249 1.224 RESID 73 (G): 1.670 ----- 0.513 0.701 ----- 0.426 RESID 74 (N): 0.386 -0.138 -0.291 -1.919 -0.725 -0.058 RESID 75 (K): -1.641 -0.136 1.818 -0.045 0.593 -0.256 RESID 76 (L): 6.642 -0.071 3.220 0.710 -2.163 1.315 RESID 77 (R): -3.976 0.038 1.152 -0.951 -0.790 -0.834 RESID 78 (V): 1.278 0.372 -0.239 0.492 -2.685 1.102 RESID 79 (E): -2.936 0.143 -0.520 -0.911 2.118 0.902 RESID 80 (V): 0.898 0.358 ----- -1.239 -0.062 0.020 RESID 81 (P): ----- -0.334 0.016 -0.037 2.357 ----- RESID 82 (F): 6.101 0.270 0.907 -1.159 2.653 0.040 RESID 83 (N): 5.475 0.034 0.104 -1.002 0.651 -0.222 RESID 84 (A): -0.130 -0.391 0.526 1.230 -2.606 0.013 RESID 85 (R): 1.384 0.195 0.081 -1.508 1.977 -0.487 DATA CS_STAT_INFO N RMS: 3.168 ppm Count: 83 Average Difference: 0.061 +/- 3.186 ppm DATA CS_STAT_INFO HA RMS: 0.357 ppm Count: 91 Average Difference: 0.139 +/- 0.330 ppm DATA CS_STAT_INFO C RMS: 1.276 ppm Count: 84 Average Difference: -0.030 +/- 1.283 ppm DATA CS_STAT_INFO CA RMS: 0.937 ppm Count: 86 Average Difference: 0.039 +/- 0.942 ppm DATA CS_STAT_INFO CB RMS: 1.321 ppm Count: 81 Average Difference: 0.064 +/- 1.328 ppm DATA CS_STAT_INFO HN RMS: 0.552 ppm Count: 83 Average Difference: 0.060 +/- 0.552 ppm