For BMRB entry 25650: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 0 (H): HA 4.590 4.590 4.737 -0.147 RESID 0 (H): C 174.000 174.000 173.331 0.669 RESID 0 (H): CA 55.300 55.300 56.890 -1.590 RESID 0 (H): CB 29.300 29.300 32.497 -3.197 RESID 1 (M): N 122.300 122.300 116.040 6.260 RESID 1 (M): HA 4.340 4.340 4.164 0.176 RESID 1 (M): C 175.600 175.600 174.341 1.259 RESID 1 (M): CA 55.600 55.600 56.048 -0.448 RESID 1 (M): CB 32.800 32.800 32.565 0.235 RESID 1 (M): H 8.320 8.320 7.987 0.333 RESID 2 (V): N 123.700 123.700 119.126 4.574 RESID 2 (V): HA 3.960 3.960 4.564 -0.604 RESID 2 (V): C 175.600 175.600 174.577 1.023 RESID 2 (V): CA 62.300 62.300 61.847 0.453 RESID 2 (V): CB 32.800 32.800 33.780 -0.980 RESID 2 (V): H 8.220 8.220 8.097 0.123 RESID 3 (I): N 125.800 125.800 122.510 3.290 RESID 3 (I): HA 4.050 4.050 4.414 -0.364 RESID 3 (I): C 175.800 175.800 175.002 0.798 RESID 3 (I): CA 60.700 60.700 61.205 -0.505 RESID 3 (I): CB 38.300 38.300 39.490 -1.190 RESID 3 (I): H 8.250 8.250 8.083 0.167 RESID 4 (R): N 126.200 126.200 127.802 -1.602 RESID 4 (R): HA 4.180 4.180 4.621 -0.441 RESID 4 (R): C 175.900 175.900 175.576 0.324 RESID 4 (R): CA 56.000 56.000 56.170 -0.171 RESID 4 (R): CB 30.700 30.700 30.669 0.031 RESID 4 (R): H 8.380 8.380 8.574 -0.194 RESID 5 (E): N 122.400 122.400 118.445 3.955 RESID 5 (E): HA 4.140 4.140 4.484 -0.344 RESID 5 (E): C 176.100 176.100 175.387 0.713 RESID 5 (E): CA 56.600 56.600 56.548 0.052 RESID 5 (E): CB 30.300 30.300 29.918 0.382 RESID 5 (E): H 8.410 8.410 8.369 0.041 RESID 6 (S): N 116.900 116.900 115.644 1.256 RESID 6 (S): HA 4.350 4.350 4.795 -0.445 RESID 6 (S): C 174.300 174.300 173.282 1.018 RESID 6 (S): CA 58.200 58.200 57.145 1.055 RESID 6 (S): CB 63.800 63.800 64.128 -0.328 RESID 6 (S): H 8.350 8.350 8.005 0.345 RESID 7 (V): N 119.700 119.700 121.406 -1.706 RESID 7 (V): HA 4.300 4.300 4.420 -0.120 RESID 7 (V): C 175.500 175.500 174.490 1.010 RESID 7 (V): CA 61.700 61.700 61.680 0.020 RESID 7 (V): CB 32.800 32.800 33.241 -0.441 RESID 7 (V): H 7.960 7.960 8.413 -0.453 RESID 8 (S): N 117.700 117.700 122.998 -5.298 RESID 8 (S): HA 4.240 4.240 4.800 -0.560 RESID 8 (S): C 172.500 172.500 173.990 -1.490 RESID 8 (S): CA 58.500 58.500 58.666 -0.166 RESID 8 (S): CB 63.600 63.600 63.925 -0.325 RESID 8 (S): H 8.470 8.470 8.546 -0.076 RESID 9 (R): N 123.200 123.200 123.689 -0.489 RESID 9 (R): HA 5.500 5.500 5.008 0.492 RESID 9 (R): C 175.000 175.000 175.090 -0.090 RESID 9 (R): CA 54.300 54.300 54.604 -0.304 RESID 9 (R): CB 33.400 33.400 33.952 -0.552 RESID 9 (R): H 7.500 7.500 8.431 -0.931 RESID 10 (I): N 114.600 114.600 119.532 -4.932 RESID 10 (I): HA 4.900 4.900 3.950 0.950 RESID 10 (I): C 173.000 173.000 174.002 -1.002 RESID 10 (I): CA 59.000 59.000 59.952 -0.952 RESID 10 (I): CB 40.900 40.900 41.183 -0.283 RESID 10 (I): H 8.910 8.910 8.195 0.715 RESID 11 (Y): N 123.600 123.600 127.846 -4.246 RESID 11 (Y): HA 4.940 4.940 4.771 0.169 RESID 11 (Y): C 173.000 173.000 173.954 -0.954 RESID 11 (Y): CA 55.900 55.900 57.096 -1.196 RESID 11 (Y): CB 40.900 40.900 39.988 0.912 RESID 11 (Y): H 9.000 9.000 8.533 0.467 RESID 12 (V): N 126.400 126.400 123.021 3.379 RESID 12 (V): HA 4.560 4.560 5.096 -0.536 RESID 12 (V): C 174.100 174.100 174.219 -0.119 RESID 12 (V): CA 60.200 60.200 60.139 0.061 RESID 12 (V): CB 33.400 33.400 33.173 0.227 RESID 12 (V): H 8.390 8.390 8.486 -0.096 RESID 13 (G): N 112.700 112.700 112.609 0.091 RESID 13 (G): C 173.100 173.100 173.157 -0.057 RESID 13 (G): CA 43.300 43.300 43.465 -0.165 RESID 13 (G): H 9.570 9.570 8.634 0.936 RESID 14 (N): N 114.100 114.100 115.217 -1.117 RESID 14 (N): HA 4.270 4.270 4.163 0.107 RESID 14 (N): C 175.800 175.800 174.907 0.893 RESID 14 (N): CA 53.600 53.600 54.744 -1.144 RESID 14 (N): CB 37.700 37.700 37.525 0.175 RESID 14 (N): H 8.730 8.730 8.098 0.632 RESID 15 (L): N 116.000 116.000 113.931 2.069 RESID 15 (L): HA 4.990 4.990 4.871 0.119 RESID 15 (L): CA 55.600 55.600 51.933 3.667 RESID 15 (L): CB 41.600 41.600 42.225 -0.625 RESID 15 (L): H 7.240 7.240 7.605 -0.365 RESID 16 (P): HA 4.070 4.070 4.510 -0.440 RESID 16 (P): C 171.500 171.500 177.607 -6.107 RESID 16 (P): CA 62.500 62.500 63.159 -0.659 RESID 16 (P): CB 32.000 32.000 31.638 0.362 RESID 17 (S): N 115.200 115.200 117.509 -2.309 RESID 17 (S): HA 4.310 4.310 4.072 0.238 RESID 17 (S): C 174.200 174.200 173.848 0.352 RESID 17 (S): CA 58.200 58.200 58.811 -0.611 RESID 17 (S): CB 63.900 63.900 62.608 1.292 RESID 17 (S): H 8.400 8.400 8.801 -0.401 RESID 18 (H): N 120.600 120.600 119.260 1.340 RESID 18 (H): HA 4.550 4.550 4.220 0.330 RESID 18 (H): C 175.100 175.100 173.404 1.696 RESID 18 (H): CA 55.500 55.500 56.479 -0.979 RESID 18 (H): CB 29.300 29.300 29.893 -0.593 RESID 18 (H): H 8.510 8.510 7.784 0.726 RESID 19 (V): N 116.400 116.400 123.274 -6.874 RESID 19 (V): HA 4.260 4.260 4.041 0.219 RESID 19 (V): C 174.000 174.000 174.439 -0.439 RESID 19 (V): CA 61.900 61.900 62.195 -0.295 RESID 19 (V): CB 32.600 32.600 31.205 1.395 RESID 19 (V): H 6.830 6.830 8.111 -1.281 RESID 20 (S): N 119.000 119.000 123.600 -4.600 RESID 20 (S): HA 4.710 4.710 4.418 0.292 RESID 20 (S): C 175.900 175.900 176.083 -0.183 RESID 20 (S): CA 55.800 55.800 57.611 -1.812 RESID 20 (S): CB 66.600 66.600 64.608 1.992 RESID 20 (S): H 8.850 8.850 8.149 0.701 RESID 21 (S): N 117.600 117.600 119.142 -1.542 RESID 21 (S): HA 3.880 3.880 4.036 -0.156 RESID 21 (S): C 176.200 176.200 176.562 -0.362 RESID 21 (S): CA 62.300 62.300 62.617 -0.317 RESID 21 (S): CB 66.800 66.800 63.042 3.758 RESID 21 (S): H 9.100 9.100 8.908 0.192 RESID 22 (R): N 121.200 121.200 121.096 0.104 RESID 22 (R): HA 3.990 3.990 4.036 -0.046 RESID 22 (R): C 177.900 177.900 178.119 -0.219 RESID 22 (R): CA 58.700 58.700 59.205 -0.505 RESID 22 (R): CB 29.600 29.600 29.570 0.030 RESID 22 (R): H 7.990 7.990 8.511 -0.521 RESID 23 (D): N 118.800 118.800 120.045 -1.245 RESID 23 (D): HA 4.390 4.390 4.526 -0.136 RESID 23 (D): C 179.200 179.200 178.728 0.472 RESID 23 (D): CA 57.300 57.300 57.507 -0.207 RESID 23 (D): CB 41.000 41.000 41.090 -0.090 RESID 23 (D): H 7.510 7.510 7.780 -0.270 RESID 24 (V): N 119.600 119.600 120.687 -1.087 RESID 24 (V): HA 3.370 3.370 3.899 -0.529 RESID 24 (V): C 177.500 177.500 177.004 0.496 RESID 24 (V): CA 66.900 66.900 66.037 0.863 RESID 24 (V): CB 31.400 31.400 31.979 -0.579 RESID 24 (V): H 7.470 7.470 7.838 -0.368 RESID 25 (E): N 121.300 121.300 119.951 1.349 RESID 25 (E): HA 3.570 3.570 3.916 -0.346 RESID 25 (E): C 178.400 178.400 178.885 -0.485 RESID 25 (E): CA 60.600 60.600 60.031 0.569 RESID 25 (E): CB 29.600 29.600 29.478 0.122 RESID 25 (E): H 8.610 8.610 8.146 0.464 RESID 26 (N): N 114.900 114.900 117.238 -2.338 RESID 26 (N): HA 4.310 4.310 4.499 -0.189 RESID 26 (N): C 177.400 177.400 177.673 -0.273 RESID 26 (N): CA 55.900 55.900 56.439 -0.539 RESID 26 (N): CB 37.900 37.900 38.730 -0.830 RESID 26 (N): H 8.230 8.230 8.090 0.140 RESID 27 (E): N 118.900 118.900 119.927 -1.027 RESID 27 (E): HA 4.140 4.140 4.120 0.020 RESID 27 (E): C 176.400 176.400 179.385 -2.985 RESID 27 (E): CA 57.400 57.400 59.276 -1.875 RESID 27 (E): CB 29.400 29.400 29.720 -0.320 RESID 27 (E): H 7.380 7.380 8.079 -0.699 RESID 28 (F): N 113.900 113.900 118.428 -4.528 RESID 28 (F): HA 4.550 4.550 4.668 -0.118 RESID 28 (F): C 176.300 176.300 177.366 -1.066 RESID 28 (F): CA 60.000 60.000 61.559 -1.560 RESID 28 (F): CB 40.800 40.800 39.709 1.091 RESID 28 (F): H 7.690 7.690 7.958 -0.268 RESID 29 (R): N 121.500 121.500 120.708 0.792 RESID 29 (R): HA 4.410 4.410 4.204 0.206 RESID 29 (R): C 177.100 177.100 178.067 -0.967 RESID 29 (R): CA 58.200 58.200 58.819 -0.619 RESID 29 (R): CB 29.300 29.300 29.843 -0.543 RESID 29 (R): H 8.170 8.170 8.170 -0.000 RESID 30 (K): N 117.200 117.200 119.040 -1.840 RESID 30 (K): HA 3.830 3.830 3.959 -0.129 RESID 30 (K): C 177.100 177.100 178.391 -1.291 RESID 30 (K): CA 57.800 57.800 58.336 -0.536 RESID 30 (K): CB 31.100 31.100 31.631 -0.531 RESID 30 (K): H 7.630 7.630 7.957 -0.327 RESID 31 (Y): N 117.300 117.300 117.410 -0.110 RESID 31 (Y): HA 4.150 4.150 4.373 -0.223 RESID 31 (Y): C 174.400 174.400 176.757 -2.357 RESID 31 (Y): CA 59.900 59.900 59.919 -0.018 RESID 31 (Y): CB 37.900 37.900 39.420 -1.520 RESID 31 (Y): H 7.400 7.400 7.572 -0.172 RESID 32 (G): N 104.200 104.200 104.444 -0.244 RESID 32 (G): C 177.000 177.000 171.537 5.463 RESID 32 (G): CA 44.500 44.500 44.263 0.237 RESID 32 (G): H 7.260 7.260 7.869 -0.609 RESID 33 (N): N 115.300 115.300 118.813 -3.513 RESID 33 (N): HA 4.440 4.440 4.784 -0.344 RESID 33 (N): C 175.500 175.500 174.521 0.979 RESID 33 (N): CA 54.300 54.300 51.307 2.993 RESID 33 (N): CB 38.400 38.400 39.282 -0.882 RESID 33 (N): H 8.410 8.410 8.147 0.263 RESID 34 (I): N 126.800 126.800 125.230 1.570 RESID 34 (I): HA 3.790 3.790 4.362 -0.572 RESID 34 (I): C 175.600 175.600 175.502 0.098 RESID 34 (I): CA 61.300 61.300 60.889 0.411 RESID 34 (I): CB 40.000 40.000 38.413 1.587 RESID 34 (I): H 8.100 8.100 7.691 0.409 RESID 35 (L): N 127.400 127.400 126.828 0.572 RESID 35 (L): HA 4.160 4.160 4.550 -0.390 RESID 35 (L): C 177.200 177.200 176.175 1.025 RESID 35 (L): CA 55.500 55.500 55.643 -0.143 RESID 35 (L): CB 42.700 42.700 42.895 -0.195 RESID 35 (L): H 8.760 8.760 8.790 -0.030 RESID 36 (K): N 116.900 116.900 117.208 -0.308 RESID 36 (K): HA 4.240 4.240 4.539 -0.299 RESID 36 (K): C 173.600 173.600 173.948 -0.348 RESID 36 (K): CA 55.900 55.900 55.685 0.215 RESID 36 (K): CB 36.600 36.600 35.446 1.154 RESID 36 (K): H 7.100 7.100 7.573 -0.473 RESID 37 (C): N 125.300 125.300 119.460 5.840 RESID 37 (C): HA 4.700 4.700 5.537 -0.837 RESID 37 (C): C 171.600 171.600 173.683 -2.083 RESID 37 (C): CA 57.900 57.900 56.625 1.275 RESID 37 (C): CB 27.100 27.100 28.565 -1.465 RESID 37 (C): H 8.630 8.630 8.775 -0.145 RESID 38 (D): N 128.200 128.200 123.847 4.353 RESID 38 (D): HA 4.950 4.950 5.081 -0.131 RESID 38 (D): C 174.300 174.300 174.990 -0.690 RESID 38 (D): CA 53.200 53.200 52.841 0.359 RESID 38 (D): CB 44.300 44.300 44.762 -0.462 RESID 38 (D): H 8.420 8.420 8.622 -0.202 RESID 39 (V): N 123.600 123.600 124.371 -0.771 RESID 39 (V): HA 4.300 4.300 4.371 -0.071 RESID 39 (V): C 175.000 175.000 175.361 -0.361 RESID 39 (V): CA 61.700 61.700 62.115 -0.415 RESID 39 (V): CB 33.100 33.100 32.441 0.659 RESID 39 (V): H 8.420 8.420 8.632 -0.212 RESID 40 (K): N 128.900 128.900 128.542 0.358 RESID 40 (K): HA 4.320 4.320 4.626 -0.306 RESID 40 (K): C 173.700 173.700 174.656 -0.956 RESID 40 (K): CA 53.900 53.900 55.566 -1.666 RESID 40 (K): CB 35.500 35.500 35.024 0.476 RESID 40 (K): H 8.650 8.650 8.229 0.421 RESID 41 (K): N 117.800 117.800 124.206 -6.406 RESID 41 (K): HA 4.980 4.980 4.740 0.240 RESID 41 (K): C 177.800 177.800 175.532 2.268 RESID 41 (K): CA 54.600 54.600 54.622 -0.022 RESID 41 (K): CB 35.000 35.000 34.097 0.903 RESID 41 (K): H 7.920 7.920 8.285 -0.365 RESID 42 (T): N 113.000 113.000 116.985 -3.985 RESID 42 (T): HA 4.680 4.680 4.697 -0.017 RESID 42 (T): C 176.900 176.900 176.216 0.684 RESID 42 (T): CA 60.200 60.200 60.349 -0.149 RESID 42 (T): CB 71.600 71.600 69.950 1.650 RESID 42 (T): H 8.640 8.640 8.246 0.394 RESID 43 (V): N 120.000 120.000 123.052 -3.052 RESID 43 (V): HA 3.920 3.920 4.077 -0.157 RESID 43 (V): C 177.000 177.000 176.246 0.754 RESID 43 (V): CA 64.700 64.700 64.236 0.464 RESID 43 (V): CB 31.800 31.800 31.701 0.099 RESID 43 (V): H 8.680 8.680 8.590 0.090 RESID 44 (S): N 113.500 113.500 114.823 -1.323 RESID 44 (S): HA 4.360 4.360 4.504 -0.144 RESID 44 (S): C 174.800 174.800 175.628 -0.828 RESID 44 (S): CA 58.400 58.400 58.371 0.029 RESID 44 (S): CB 63.500 63.500 63.070 0.430 RESID 44 (S): H 7.850 7.850 8.167 -0.317 RESID 45 (G): N 110.200 110.200 108.821 1.379 RESID 45 (G): C 173.500 173.500 173.444 0.056 RESID 45 (G): CA 45.300 45.300 45.136 0.164 RESID 45 (G): H 7.810 7.810 7.725 0.085 RESID 46 (A): N 123.700 123.700 122.854 0.846 RESID 46 (A): HA 4.390 4.390 4.326 0.064 RESID 46 (A): C 176.100 176.100 175.325 0.775 RESID 46 (A): CA 51.900 51.900 51.552 0.348 RESID 46 (A): CB 19.800 19.800 19.709 0.091 RESID 46 (A): H 7.470 7.470 7.781 -0.311 RESID 47 (A): N 123.100 123.100 125.126 -2.026 RESID 47 (A): HA 5.200 5.200 4.160 1.040 RESID 47 (A): C 176.100 176.100 175.165 0.935 RESID 47 (A): CA 50.900 50.900 50.487 0.413 RESID 47 (A): CB 21.900 21.900 20.684 1.216 RESID 47 (A): H 8.350 8.350 8.030 0.320 RESID 48 (F): N 118.300 118.300 118.946 -0.646 RESID 48 (F): HA 5.030 5.030 5.072 -0.042 RESID 48 (F): C 171.600 171.600 174.288 -2.688 RESID 48 (F): CA 55.700 55.700 56.179 -0.479 RESID 48 (F): CB 41.200 41.200 43.447 -2.247 RESID 48 (F): H 8.550 8.550 8.083 0.467 RESID 49 (A): N 120.000 120.000 122.878 -2.878 RESID 49 (A): HA 5.330 5.330 5.076 0.254 RESID 49 (A): C 175.500 175.500 175.101 0.399 RESID 49 (A): CA 49.300 49.300 50.227 -0.927 RESID 49 (A): CB 23.700 23.700 22.150 1.550 RESID 49 (A): H 9.130 9.130 8.932 0.198 RESID 50 (F): N 115.900 115.900 124.137 -8.237 RESID 50 (F): HA 5.600 5.600 5.304 0.296 RESID 50 (F): C 176.000 176.000 173.586 2.414 RESID 50 (F): CA 56.500 56.500 55.449 1.051 RESID 50 (F): CB 42.200 42.200 42.166 0.034 RESID 50 (F): H 8.100 8.100 8.820 -0.720 RESID 51 (I): N 122.800 122.800 124.721 -1.921 RESID 51 (I): HA 4.450 4.450 4.465 -0.015 RESID 51 (I): C 173.700 173.700 174.327 -0.627 RESID 51 (I): CA 60.200 60.200 60.021 0.179 RESID 51 (I): CB 40.700 40.700 39.261 1.439 RESID 51 (I): H 8.570 8.570 8.381 0.189 RESID 52 (E): N 126.200 126.200 127.996 -1.796 RESID 52 (E): HA 4.770 4.770 4.874 -0.104 RESID 52 (E): C 175.300 175.300 174.993 0.307 RESID 52 (E): CA 54.700 54.700 55.230 -0.530 RESID 52 (E): CB 31.500 31.500 31.056 0.444 RESID 52 (E): H 8.560 8.560 8.756 -0.196 RESID 53 (F): N 125.500 125.500 126.239 -0.739 RESID 53 (F): HA 4.800 4.800 5.224 -0.424 RESID 53 (F): C 175.400 175.400 176.327 -0.927 RESID 53 (F): CA 58.200 58.200 54.719 3.481 RESID 53 (F): CB 40.900 40.900 42.413 -1.513 RESID 53 (F): H 8.790 8.790 8.779 0.011 RESID 54 (E): N 120.500 120.500 122.648 -2.148 RESID 54 (E): HA 3.930 3.930 4.230 -0.300 RESID 54 (E): C 175.300 175.300 175.762 -0.462 RESID 54 (E): CA 59.100 59.100 57.578 1.522 RESID 54 (E): CB 30.800 30.800 30.528 0.272 RESID 54 (E): H 8.180 8.180 8.174 0.006 RESID 55 (D): N 117.100 117.100 119.941 -2.841 RESID 55 (D): HA 4.920 4.920 4.823 0.097 RESID 55 (D): C 176.400 176.400 175.631 0.769 RESID 55 (D): CA 52.400 52.400 53.327 -0.927 RESID 55 (D): CB 44.400 44.400 42.270 2.130 RESID 55 (D): H 8.590 8.590 8.007 0.583 RESID 56 (A): N 128.700 128.700 125.250 3.450 RESID 56 (A): HA 3.830 3.830 4.258 -0.428 RESID 56 (A): C 179.800 179.800 178.912 0.888 RESID 56 (A): CA 55.200 55.200 54.733 0.467 RESID 56 (A): CB 18.900 18.900 19.378 -0.478 RESID 56 (A): H 8.820 8.820 8.674 0.146 RESID 57 (R): N 119.000 119.000 118.296 0.704 RESID 57 (R): HA 3.890 3.890 4.070 -0.180 RESID 57 (R): C 178.000 178.000 176.961 1.039 RESID 57 (R): CA 58.900 58.900 58.767 0.133 RESID 57 (R): CB 29.300 29.300 29.088 0.212 RESID 57 (R): H 8.910 8.910 8.611 0.299 RESID 58 (D): N 120.700 120.700 119.451 1.249 RESID 58 (D): HA 4.090 4.090 4.545 -0.455 RESID 58 (D): C 176.700 176.700 178.112 -1.412 RESID 58 (D): CA 56.500 56.500 56.880 -0.380 RESID 58 (D): CB 39.900 39.900 40.593 -0.693 RESID 58 (D): H 7.090 7.090 8.233 -1.143 RESID 59 (A): N 119.600 119.600 122.741 -3.141 RESID 59 (A): HA 3.080 3.080 4.186 -1.106 RESID 59 (A): C 178.100 178.100 179.191 -1.091 RESID 59 (A): CA 54.300 54.300 54.510 -0.210 RESID 59 (A): CB 18.400 18.400 18.707 -0.308 RESID 59 (A): H 6.520 6.520 8.169 -1.649 RESID 60 (A): N 117.700 117.700 121.423 -3.723 RESID 60 (A): HA 3.830 3.830 3.908 -0.078 RESID 60 (A): C 180.900 180.900 179.189 1.711 RESID 60 (A): CA 54.900 54.900 55.230 -0.330 RESID 60 (A): CB 17.700 17.700 17.993 -0.293 RESID 60 (A): H 7.410 7.410 8.113 -0.703 RESID 61 (D): N 119.900 119.900 118.811 1.089 RESID 61 (D): HA 4.210 4.210 4.248 -0.038 RESID 61 (D): C 176.700 176.700 178.201 -1.501 RESID 61 (D): CA 57.100 57.100 57.816 -0.716 RESID 61 (D): CB 40.100 40.100 40.500 -0.400 RESID 61 (D): H 7.610 7.610 7.940 -0.330 RESID 62 (A): N 122.100 122.100 121.970 0.130 RESID 62 (A): HA 2.420 2.420 3.700 -1.280 RESID 62 (A): C 179.300 179.300 179.301 -0.001 RESID 62 (A): CA 54.600 54.600 54.365 0.235 RESID 62 (A): CB 19.100 19.100 17.466 1.634 RESID 62 (A): H 7.470 7.470 7.251 0.219 RESID 63 (I): N 116.900 116.900 118.177 -1.277 RESID 63 (I): HA 3.240 3.240 3.784 -0.544 RESID 63 (I): C 177.800 177.800 177.730 0.070 RESID 63 (I): CA 65.600 65.600 64.329 1.271 RESID 63 (I): CB 38.900 38.900 38.066 0.834 RESID 63 (I): H 7.620 7.620 7.964 -0.344 RESID 64 (K): N 117.500 117.500 118.783 -1.283 RESID 64 (K): HA 3.900 3.900 4.239 -0.339 RESID 64 (K): C 178.900 178.900 178.975 -0.075 RESID 64 (K): CA 58.800 58.800 58.514 0.286 RESID 64 (K): CB 32.600 32.600 31.816 0.784 RESID 64 (K): H 7.510 7.510 8.068 -0.558 RESID 65 (E): N 113.700 113.700 119.720 -6.020 RESID 65 (E): HA 4.160 4.160 4.220 -0.060 RESID 65 (E): C 178.300 178.300 177.532 0.768 RESID 65 (E): CA 58.300 58.300 58.469 -0.169 RESID 65 (E): CB 30.700 30.700 29.229 1.471 RESID 65 (E): H 7.900 7.900 7.969 -0.069 RESID 66 (K): N 114.500 114.500 117.594 -3.094 RESID 66 (K): HA 4.470 4.470 4.614 -0.144 RESID 66 (K): C 177.500 177.500 175.612 1.888 RESID 66 (K): CA 54.400 54.400 55.430 -1.030 RESID 66 (K): CB 33.000 33.000 32.455 0.545 RESID 66 (K): H 8.060 8.060 7.727 0.333 RESID 67 (D): N 118.800 118.800 119.803 -1.003 RESID 67 (D): HA 4.220 4.220 4.570 -0.350 RESID 67 (D): C 177.700 177.700 177.159 0.541 RESID 67 (D): CA 58.400 58.400 54.770 3.630 RESID 67 (D): CB 41.400 41.400 41.641 -0.241 RESID 67 (D): H 7.750 7.750 7.558 0.192 RESID 68 (G): N 115.800 115.800 109.854 5.946 RESID 68 (G): C 173.800 173.800 175.285 -1.485 RESID 68 (G): CA 45.900 45.900 44.575 1.325 RESID 68 (G): H 8.510 8.510 8.639 -0.129 RESID 69 (C): N 119.200 119.200 121.424 -2.224 RESID 69 (C): HA 4.160 4.160 4.763 -0.603 RESID 69 (C): C 172.600 172.600 174.951 -2.351 RESID 69 (C): CA 58.000 58.000 59.422 -1.422 RESID 69 (C): CB 28.700 28.700 27.450 1.250 RESID 69 (C): H 7.890 7.890 8.206 -0.316 RESID 70 (D): N 122.300 122.300 129.094 -6.794 RESID 70 (D): HA 4.830 4.830 4.938 -0.108 RESID 70 (D): C 176.400 176.400 174.248 2.152 RESID 70 (D): CA 54.700 54.700 53.642 1.058 RESID 70 (D): CB 42.700 42.700 44.259 -1.559 RESID 70 (D): H 8.400 8.400 8.220 0.180 RESID 71 (F): N 127.800 127.800 121.303 6.497 RESID 71 (F): HA 4.600 4.600 4.615 -0.015 RESID 71 (F): C 173.600 173.600 175.167 -1.567 RESID 71 (F): CA 56.800 56.800 57.970 -1.170 RESID 71 (F): CB 40.700 40.700 42.294 -1.594 RESID 71 (F): H 9.430 9.430 8.284 1.146 RESID 72 (E): N 123.600 123.600 126.557 -2.957 RESID 72 (E): HA 3.540 3.540 3.962 -0.422 RESID 72 (E): C 175.500 175.500 175.892 -0.392 RESID 72 (E): CA 56.700 56.700 56.498 0.202 RESID 72 (E): CB 27.300 27.300 28.764 -1.464 RESID 72 (E): H 8.930 8.930 8.624 0.306 RESID 73 (G): N 105.100 105.100 106.488 -1.388 RESID 73 (G): C 174.100 174.100 174.419 -0.319 RESID 73 (G): CA 45.600 45.600 45.107 0.493 RESID 73 (G): H 8.340 8.340 8.558 -0.218 RESID 74 (N): N 121.000 121.000 119.013 1.987 RESID 74 (N): HA 4.760 4.760 4.861 -0.101 RESID 74 (N): C 174.000 174.000 173.522 0.478 RESID 74 (N): CA 50.900 50.900 52.408 -1.508 RESID 74 (N): CB 39.700 39.700 40.216 -0.516 RESID 74 (N): H 7.740 7.740 8.092 -0.352 RESID 75 (K): N 121.300 121.300 123.822 -2.522 RESID 75 (K): HA 4.470 4.470 4.329 0.141 RESID 75 (K): C 176.900 176.900 175.450 1.450 RESID 75 (K): CA 55.300 55.300 56.087 -0.788 RESID 75 (K): CB 31.900 31.900 32.540 -0.640 RESID 75 (K): H 8.410 8.410 8.510 -0.100 RESID 76 (L): N 127.500 127.500 126.874 0.626 RESID 76 (L): HA 4.430 4.430 4.512 -0.082 RESID 76 (L): C 177.600 177.600 174.041 3.559 RESID 76 (L): CA 55.300 55.300 55.118 0.182 RESID 76 (L): CB 43.100 43.100 44.868 -1.768 RESID 76 (L): H 8.950 8.950 8.702 0.248 RESID 77 (R): N 122.600 122.600 123.848 -1.248 RESID 77 (R): HA 4.900 4.900 4.910 -0.010 RESID 77 (R): C 174.700 174.700 173.908 0.792 RESID 77 (R): CA 54.000 54.000 54.778 -0.778 RESID 77 (R): CB 32.300 32.300 31.184 1.116 RESID 77 (R): H 7.530 7.530 8.546 -1.016 RESID 78 (V): N 127.400 127.400 126.537 0.863 RESID 78 (V): HA 5.280 5.280 4.342 0.938 RESID 78 (V): C 174.200 174.200 173.916 0.284 RESID 78 (V): CA 61.200 61.200 61.586 -0.386 RESID 78 (V): CB 33.400 33.400 34.118 -0.718 RESID 78 (V): H 9.530 9.530 8.704 0.826 RESID 79 (E): N 121.500 121.500 128.467 -6.967 RESID 79 (E): HA 4.710 4.710 4.677 0.033 RESID 79 (E): C 174.600 174.600 174.059 0.541 RESID 79 (E): CA 53.900 53.900 54.433 -0.533 RESID 79 (E): CB 34.400 34.400 33.357 1.043 RESID 79 (E): H 8.960 8.960 8.844 0.116 RESID 80 (V): N 120.800 120.800 121.797 -0.997 RESID 80 (V): HA 4.370 4.370 4.278 0.092 RESID 80 (V): CA 61.000 61.000 58.631 2.369 RESID 80 (V): CB 32.100 32.100 32.117 -0.017 RESID 80 (V): H 8.390 8.390 8.441 -0.051 RESID 81 (P): HA 4.260 4.260 4.474 -0.214 RESID 81 (P): C 176.100 176.100 175.353 0.747 RESID 81 (P): CA 63.100 63.100 62.986 0.114 RESID 81 (P): CB 32.100 32.100 31.182 0.918 RESID 82 (F): N 121.100 121.100 116.703 4.397 RESID 82 (F): HA 4.290 4.290 4.694 -0.404 RESID 82 (F): C 175.300 175.300 175.153 0.147 RESID 82 (F): CA 58.100 58.100 56.150 1.950 RESID 82 (F): CB 39.400 39.400 39.637 -0.237 RESID 82 (F): H 8.100 8.100 7.327 0.773 RESID 83 (N): N 120.500 120.500 117.489 3.011 RESID 83 (N): HA 4.440 4.440 4.373 0.067 RESID 83 (N): C 174.100 174.100 174.579 -0.479 RESID 83 (N): CA 52.700 52.700 53.586 -0.886 RESID 83 (N): CB 38.700 38.700 37.931 0.769 RESID 83 (N): H 8.070 8.070 7.943 0.127 RESID 84 (A): N 124.200 124.200 117.163 7.037 RESID 84 (A): HA 4.080 4.080 4.043 0.037 RESID 84 (A): C 177.100 177.100 176.705 0.395 RESID 84 (A): CA 52.400 52.400 52.764 -0.364 RESID 84 (A): CB 19.100 19.100 18.488 0.612 RESID 84 (A): H 7.940 7.940 8.461 -0.521 RESID 85 (R): N 119.900 119.900 117.423 2.477 RESID 85 (R): HA 4.150 4.150 4.120 0.030 RESID 85 (R): C 175.200 175.200 175.079 0.121 RESID 85 (R): CA 56.000 56.000 56.665 -0.665 RESID 85 (R): CB 30.800 30.800 30.057 0.743 RESID 85 (R): H 8.010 8.010 7.715 0.295 N HA C CA CB H RESID 1 (M): 6.260 0.176 1.259 -0.448 0.235 0.333 RESID 2 (V): 4.574 -0.604 1.023 0.453 -0.980 0.123 RESID 3 (I): 3.290 -0.364 0.798 -0.505 -1.190 0.167 RESID 4 (R): -1.602 -0.441 0.324 -0.171 0.031 -0.194 RESID 5 (E): 3.955 -0.344 0.713 0.052 0.382 0.041 RESID 6 (S): 1.256 -0.445 1.018 1.055 -0.328 0.345 RESID 7 (V): -1.706 -0.120 1.010 0.020 -0.441 -0.453 RESID 8 (S): -5.298 -0.560 -1.490 -0.166 -0.325 -0.076 RESID 9 (R): -0.489 0.492 -0.090 -0.304 -0.552 -0.931 RESID 10 (I): -4.932 0.950 -1.002 -0.952 -0.283 0.715 RESID 11 (Y): -4.246 0.169 -0.954 -1.196 0.912 0.467 RESID 12 (V): 3.379 -0.536 -0.119 0.061 0.227 -0.096 RESID 13 (G): 0.091 ----- -0.057 -0.165 ----- 0.936 RESID 14 (N): -1.117 0.107 0.893 -1.144 0.175 0.632 RESID 15 (L): 2.069 0.119 ----- 3.667 -0.625 -0.365 RESID 16 (P): ----- -0.440 -6.107 -0.659 0.362 ----- RESID 17 (S): -2.309 0.238 0.352 -0.611 1.292 -0.401 RESID 18 (H): 1.340 0.330 1.696 -0.979 -0.593 0.726 RESID 19 (V): -6.874 0.219 -0.439 -0.295 1.395 -1.281 RESID 20 (S): -4.600 0.292 -0.183 -1.812 1.992 0.701 RESID 21 (S): -1.542 -0.156 -0.362 -0.317 3.758 0.192 RESID 22 (R): 0.104 -0.046 -0.219 -0.505 0.030 -0.521 RESID 23 (D): -1.245 -0.136 0.472 -0.207 -0.090 -0.270 RESID 24 (V): -1.087 -0.529 0.496 0.863 -0.579 -0.368 RESID 25 (E): 1.349 -0.346 -0.485 0.569 0.122 0.464 RESID 26 (N): -2.338 -0.189 -0.273 -0.539 -0.830 0.140 RESID 27 (E): -1.027 0.020 -2.985 -1.875 -0.320 -0.699 RESID 28 (F): -4.528 -0.118 -1.066 -1.560 1.091 -0.268 RESID 29 (R): 0.792 0.206 -0.967 -0.619 -0.543 -0.000 RESID 30 (K): -1.840 -0.129 -1.291 -0.536 -0.531 -0.327 RESID 31 (Y): -0.110 -0.223 -2.357 -0.018 -1.520 -0.172 RESID 32 (G): -0.244 ----- 5.463 0.237 ----- -0.609 RESID 33 (N): -3.513 -0.344 0.979 2.993 -0.882 0.263 RESID 34 (I): 1.570 -0.572 0.098 0.411 1.587 0.409 RESID 35 (L): 0.572 -0.390 1.025 -0.143 -0.195 -0.030 RESID 36 (K): -0.308 -0.299 -0.348 0.215 1.154 -0.473 RESID 37 (C): 5.840 -0.837 -2.083 1.275 -1.465 -0.145 RESID 38 (D): 4.353 -0.131 -0.690 0.359 -0.462 -0.202 RESID 39 (V): -0.771 -0.071 -0.361 -0.415 0.659 -0.212 RESID 40 (K): 0.358 -0.306 -0.956 -1.666 0.476 0.421 RESID 41 (K): -6.406 0.240 2.268 -0.022 0.903 -0.365 RESID 42 (T): -3.985 -0.017 0.684 -0.149 1.650 0.394 RESID 43 (V): -3.052 -0.157 0.754 0.464 0.099 0.090 RESID 44 (S): -1.323 -0.144 -0.828 0.029 0.430 -0.317 RESID 45 (G): 1.379 ----- 0.056 0.164 ----- 0.085 RESID 46 (A): 0.846 0.064 0.775 0.348 0.091 -0.311 RESID 47 (A): -2.026 1.040 0.935 0.413 1.216 0.320 RESID 48 (F): -0.646 -0.042 -2.688 -0.479 -2.247 0.467 RESID 49 (A): -2.878 0.254 0.399 -0.927 1.550 0.198 RESID 50 (F): -8.237 0.296 2.414 1.051 0.034 -0.720 RESID 51 (I): -1.921 -0.015 -0.627 0.179 1.439 0.189 RESID 52 (E): -1.796 -0.104 0.307 -0.530 0.444 -0.196 RESID 53 (F): -0.739 -0.424 -0.927 3.481 -1.513 0.011 RESID 54 (E): -2.148 -0.300 -0.462 1.522 0.272 0.006 RESID 55 (D): -2.841 0.097 0.769 -0.927 2.130 0.583 RESID 56 (A): 3.450 -0.428 0.888 0.467 -0.478 0.146 RESID 57 (R): 0.704 -0.180 1.039 0.133 0.212 0.299 RESID 58 (D): 1.249 -0.455 -1.412 -0.380 -0.693 -1.143 RESID 59 (A): -3.141 -1.106 -1.091 -0.210 -0.308 -1.649 RESID 60 (A): -3.723 -0.078 1.711 -0.330 -0.293 -0.703 RESID 61 (D): 1.089 -0.038 -1.501 -0.716 -0.400 -0.330 RESID 62 (A): 0.130 -1.280 -0.001 0.235 1.634 0.219 RESID 63 (I): -1.277 -0.544 0.070 1.271 0.834 -0.344 RESID 64 (K): -1.283 -0.339 -0.075 0.286 0.784 -0.558 RESID 65 (E): -6.020 -0.060 0.768 -0.169 1.471 -0.069 RESID 66 (K): -3.094 -0.144 1.888 -1.030 0.545 0.333 RESID 67 (D): -1.003 -0.350 0.541 3.630 -0.241 0.192 RESID 68 (G): 5.946 ----- -1.485 1.325 ----- -0.129 RESID 69 (C): -2.224 -0.603 -2.351 -1.422 1.250 -0.316 RESID 70 (D): -6.794 -0.108 2.152 1.058 -1.559 0.180 RESID 71 (F): 6.497 -0.015 -1.567 -1.170 -1.594 1.146 RESID 72 (E): -2.957 -0.422 -0.392 0.202 -1.464 0.306 RESID 73 (G): -1.388 ----- -0.319 0.493 ----- -0.218 RESID 74 (N): 1.987 -0.101 0.478 -1.508 -0.516 -0.352 RESID 75 (K): -2.522 0.141 1.450 -0.788 -0.640 -0.100 RESID 76 (L): 0.626 -0.082 3.559 0.182 -1.768 0.248 RESID 77 (R): -1.248 -0.010 0.792 -0.778 1.116 -1.016 RESID 78 (V): 0.863 0.938 0.284 -0.386 -0.718 0.826 RESID 79 (E): -6.967 0.033 0.541 -0.533 1.043 0.116 RESID 80 (V): -0.997 0.092 ----- 2.369 -0.017 -0.051 RESID 81 (P): ----- -0.214 0.747 0.114 0.918 ----- RESID 82 (F): 4.397 -0.404 0.147 1.950 -0.237 0.773 RESID 83 (N): 3.011 0.067 -0.479 -0.886 0.769 0.127 RESID 84 (A): 7.037 0.037 0.395 -0.364 0.612 -0.521 RESID 85 (R): 2.477 0.030 0.121 -0.665 0.743 0.295 DATA CS_STAT_INFO N RMS: 3.311 ppm Count: 83 Average Difference: 0.621 +/- 3.273 ppm DATA CS_STAT_INFO HA RMS: 0.415 ppm Count: 91 Average Difference: 0.114 +/- 0.401 ppm DATA CS_STAT_INFO C RMS: 1.461 ppm Count: 84 Average Difference: -0.049 +/- 1.469 ppm DATA CS_STAT_INFO CA RMS: 1.109 ppm Count: 86 Average Difference: 0.002 +/- 1.115 ppm DATA CS_STAT_INFO CB RMS: 1.095 ppm Count: 81 Average Difference: -0.092 +/- 1.098 ppm DATA CS_STAT_INFO HN RMS: 0.498 ppm Count: 83 Average Difference: 0.035 +/- 0.500 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 0 (H): HA 4.590 4.590 4.865 -0.275 RESID 0 (H): C 174.000 174.000 173.913 0.087 RESID 0 (H): CA 55.300 55.300 55.605 -0.305 RESID 0 (H): CB 29.300 29.300 32.022 -2.722 RESID 1 (M): N 122.300 122.300 119.842 2.458 RESID 1 (M): HA 4.340 4.340 4.756 -0.416 RESID 1 (M): C 175.600 175.600 175.681 -0.081 RESID 1 (M): CA 55.600 55.600 54.993 0.607 RESID 1 (M): CB 32.800 32.800 33.259 -0.459 RESID 1 (M): H 8.320 8.320 8.691 -0.371 RESID 2 (V): N 123.700 123.700 114.661 9.039 RESID 2 (V): HA 3.960 3.960 4.540 -0.580 RESID 2 (V): C 175.600 175.600 175.048 0.552 RESID 2 (V): CA 62.300 62.300 60.327 1.973 RESID 2 (V): CB 32.800 32.800 34.718 -1.918 RESID 2 (V): H 8.220 8.220 7.529 0.691 RESID 3 (I): N 125.800 125.800 116.621 9.179 RESID 3 (I): HA 4.050 4.050 3.855 0.195 RESID 3 (I): C 175.800 175.800 174.379 1.421 RESID 3 (I): CA 60.700 60.700 61.504 -0.804 RESID 3 (I): CB 38.300 38.300 37.346 0.954 RESID 3 (I): H 8.250 8.250 8.253 -0.003 RESID 4 (R): N 126.200 126.200 124.575 1.625 RESID 4 (R): HA 4.180 4.180 4.804 -0.624 RESID 4 (R): C 175.900 175.900 176.289 -0.389 RESID 4 (R): CA 56.000 56.000 55.514 0.486 RESID 4 (R): CB 30.700 30.700 29.994 0.707 RESID 4 (R): H 8.380 8.380 8.557 -0.177 RESID 5 (E): N 122.400 122.400 121.861 0.539 RESID 5 (E): HA 4.140 4.140 4.305 -0.165 RESID 5 (E): C 176.100 176.100 174.798 1.302 RESID 5 (E): CA 56.600 56.600 55.827 0.773 RESID 5 (E): CB 30.300 30.300 30.581 -0.281 RESID 5 (E): H 8.410 8.410 8.061 0.349 RESID 6 (S): N 116.900 116.900 113.942 2.958 RESID 6 (S): HA 4.350 4.350 4.218 0.132 RESID 6 (S): C 174.300 174.300 172.643 1.657 RESID 6 (S): CA 58.200 58.200 58.920 -0.720 RESID 6 (S): CB 63.800 63.800 63.128 0.672 RESID 6 (S): H 8.350 8.350 8.475 -0.125 RESID 7 (V): N 119.700 119.700 121.347 -1.647 RESID 7 (V): HA 4.300 4.300 4.292 0.008 RESID 7 (V): C 175.500 175.500 174.218 1.282 RESID 7 (V): CA 61.700 61.700 61.939 -0.239 RESID 7 (V): CB 32.800 32.800 35.032 -2.232 RESID 7 (V): H 7.960 7.960 8.205 -0.245 RESID 8 (S): N 117.700 117.700 123.266 -5.566 RESID 8 (S): HA 4.240 4.240 4.768 -0.528 RESID 8 (S): C 172.500 172.500 173.423 -0.923 RESID 8 (S): CA 58.500 58.500 58.460 0.040 RESID 8 (S): CB 63.600 63.600 63.601 -0.001 RESID 8 (S): H 8.470 8.470 8.707 -0.237 RESID 9 (R): N 123.200 123.200 123.308 -0.108 RESID 9 (R): HA 5.500 5.500 5.021 0.479 RESID 9 (R): C 175.000 175.000 173.996 1.004 RESID 9 (R): CA 54.300 54.300 54.231 0.069 RESID 9 (R): CB 33.400 33.400 33.096 0.304 RESID 9 (R): H 7.500 7.500 8.529 -1.029 RESID 10 (I): N 114.600 114.600 119.280 -4.680 RESID 10 (I): HA 4.900 4.900 4.152 0.748 RESID 10 (I): C 173.000 173.000 173.975 -0.975 RESID 10 (I): CA 59.000 59.000 59.894 -0.894 RESID 10 (I): CB 40.900 40.900 41.880 -0.980 RESID 10 (I): H 8.910 8.910 7.979 0.931 RESID 11 (Y): N 123.600 123.600 128.830 -5.230 RESID 11 (Y): HA 4.940 4.940 4.884 0.056 RESID 11 (Y): C 173.000 173.000 173.537 -0.537 RESID 11 (Y): CA 55.900 55.900 56.935 -1.035 RESID 11 (Y): CB 40.900 40.900 40.285 0.616 RESID 11 (Y): H 9.000 9.000 8.664 0.336 RESID 12 (V): N 126.400 126.400 128.973 -2.573 RESID 12 (V): HA 4.560 4.560 5.107 -0.547 RESID 12 (V): C 174.100 174.100 173.826 0.274 RESID 12 (V): CA 60.200 60.200 59.765 0.435 RESID 12 (V): CB 33.400 33.400 34.119 -0.719 RESID 12 (V): H 8.390 8.390 8.426 -0.036 RESID 13 (G): N 112.700 112.700 114.210 -1.510 RESID 13 (G): C 173.100 173.100 173.229 -0.129 RESID 13 (G): CA 43.300 43.300 43.240 0.060 RESID 13 (G): H 9.570 9.570 8.622 0.948 RESID 14 (N): N 114.100 114.100 115.509 -1.409 RESID 14 (N): HA 4.270 4.270 4.219 0.051 RESID 14 (N): C 175.800 175.800 174.975 0.825 RESID 14 (N): CA 53.600 53.600 54.652 -1.052 RESID 14 (N): CB 37.700 37.700 37.424 0.276 RESID 14 (N): H 8.730 8.730 8.440 0.290 RESID 15 (L): N 116.000 116.000 115.484 0.516 RESID 15 (L): HA 4.990 4.990 4.731 0.259 RESID 15 (L): CA 55.600 55.600 53.198 2.402 RESID 15 (L): CB 41.600 41.600 41.919 -0.319 RESID 15 (L): H 7.240 7.240 7.593 -0.353 RESID 16 (P): HA 4.070 4.070 4.415 -0.345 RESID 16 (P): C 171.500 171.500 176.665 -5.165 RESID 16 (P): CA 62.500 62.500 63.207 -0.707 RESID 16 (P): CB 32.000 32.000 31.644 0.356 RESID 17 (S): N 115.200 115.200 117.981 -2.781 RESID 17 (S): HA 4.310 4.310 4.113 0.197 RESID 17 (S): C 174.200 174.200 173.249 0.951 RESID 17 (S): CA 58.200 58.200 58.427 -0.227 RESID 17 (S): CB 63.900 63.900 63.516 0.384 RESID 17 (S): H 8.400 8.400 8.363 0.037 RESID 18 (H): N 120.600 120.600 121.779 -1.179 RESID 18 (H): HA 4.550 4.550 4.657 -0.107 RESID 18 (H): C 175.100 175.100 174.775 0.325 RESID 18 (H): CA 55.500 55.500 55.270 0.230 RESID 18 (H): CB 29.300 29.300 30.323 -1.023 RESID 18 (H): H 8.510 8.510 8.072 0.438 RESID 19 (V): N 116.400 116.400 120.752 -4.352 RESID 19 (V): HA 4.260 4.260 4.112 0.148 RESID 19 (V): C 174.000 174.000 175.542 -1.542 RESID 19 (V): CA 61.900 61.900 62.654 -0.754 RESID 19 (V): CB 32.600 32.600 31.741 0.859 RESID 19 (V): H 6.830 6.830 8.305 -1.475 RESID 20 (S): N 119.000 119.000 122.163 -3.163 RESID 20 (S): HA 4.710 4.710 4.739 -0.029 RESID 20 (S): C 175.900 175.900 176.128 -0.228 RESID 20 (S): CA 55.800 55.800 57.384 -1.584 RESID 20 (S): CB 66.600 66.600 64.625 1.975 RESID 20 (S): H 8.850 8.850 8.169 0.681 RESID 21 (S): N 117.600 117.600 119.839 -2.239 RESID 21 (S): HA 3.880 3.880 3.982 -0.102 RESID 21 (S): C 176.200 176.200 176.749 -0.549 RESID 21 (S): CA 62.300 62.300 61.495 0.805 RESID 21 (S): CB 66.800 66.800 62.886 3.914 RESID 21 (S): H 9.100 9.100 8.898 0.202 RESID 22 (R): N 121.200 121.200 121.280 -0.080 RESID 22 (R): HA 3.990 3.990 4.034 -0.044 RESID 22 (R): C 177.900 177.900 177.670 0.230 RESID 22 (R): CA 58.700 58.700 59.075 -0.375 RESID 22 (R): CB 29.600 29.600 29.513 0.087 RESID 22 (R): H 7.990 7.990 8.515 -0.525 RESID 23 (D): N 118.800 118.800 119.933 -1.133 RESID 23 (D): HA 4.390 4.390 4.493 -0.103 RESID 23 (D): C 179.200 179.200 178.862 0.338 RESID 23 (D): CA 57.300 57.300 57.096 0.204 RESID 23 (D): CB 41.000 41.000 40.609 0.391 RESID 23 (D): H 7.510 7.510 7.883 -0.373 RESID 24 (V): N 119.600 119.600 119.813 -0.213 RESID 24 (V): HA 3.370 3.370 4.027 -0.657 RESID 24 (V): C 177.500 177.500 178.062 -0.562 RESID 24 (V): CA 66.900 66.900 65.729 1.171 RESID 24 (V): CB 31.400 31.400 30.673 0.727 RESID 24 (V): H 7.470 7.470 7.906 -0.436 RESID 25 (E): N 121.300 121.300 120.040 1.260 RESID 25 (E): HA 3.570 3.570 3.954 -0.384 RESID 25 (E): C 178.400 178.400 179.489 -1.089 RESID 25 (E): CA 60.600 60.600 60.191 0.409 RESID 25 (E): CB 29.600 29.600 29.729 -0.129 RESID 25 (E): H 8.610 8.610 8.184 0.426 RESID 26 (N): N 114.900 114.900 117.459 -2.559 RESID 26 (N): HA 4.310 4.310 4.618 -0.308 RESID 26 (N): C 177.400 177.400 177.943 -0.543 RESID 26 (N): CA 55.900 55.900 56.443 -0.543 RESID 26 (N): CB 37.900 37.900 38.769 -0.869 RESID 26 (N): H 8.230 8.230 8.137 0.093 RESID 27 (E): N 118.900 118.900 119.876 -0.976 RESID 27 (E): HA 4.140 4.140 4.122 0.018 RESID 27 (E): C 176.400 176.400 177.348 -0.948 RESID 27 (E): CA 57.400 57.400 58.290 -0.890 RESID 27 (E): CB 29.400 29.400 29.456 -0.056 RESID 27 (E): H 7.380 7.380 8.000 -0.620 RESID 28 (F): N 113.900 113.900 115.010 -1.110 RESID 28 (F): HA 4.550 4.550 4.328 0.222 RESID 28 (F): C 176.300 176.300 177.639 -1.339 RESID 28 (F): CA 60.000 60.000 59.547 0.453 RESID 28 (F): CB 40.800 40.800 39.750 1.050 RESID 28 (F): H 7.690 7.690 7.688 0.002 RESID 29 (R): N 121.500 121.500 121.915 -0.415 RESID 29 (R): HA 4.410 4.410 3.968 0.442 RESID 29 (R): C 177.100 177.100 178.008 -0.908 RESID 29 (R): CA 58.200 58.200 58.676 -0.476 RESID 29 (R): CB 29.300 29.300 28.884 0.416 RESID 29 (R): H 8.170 8.170 8.144 0.026 RESID 30 (K): N 117.200 117.200 119.950 -2.750 RESID 30 (K): HA 3.830 3.830 4.051 -0.221 RESID 30 (K): C 177.100 177.100 178.353 -1.253 RESID 30 (K): CA 57.800 57.800 58.423 -0.624 RESID 30 (K): CB 31.100 31.100 31.601 -0.501 RESID 30 (K): H 7.630 7.630 7.818 -0.188 RESID 31 (Y): N 117.300 117.300 116.978 0.322 RESID 31 (Y): HA 4.150 4.150 4.218 -0.068 RESID 31 (Y): C 174.400 174.400 176.165 -1.765 RESID 31 (Y): CA 59.900 59.900 59.553 0.347 RESID 31 (Y): CB 37.900 37.900 39.018 -1.118 RESID 31 (Y): H 7.400 7.400 7.698 -0.298 RESID 32 (G): N 104.200 104.200 101.899 2.301 RESID 32 (G): C 177.000 177.000 172.737 4.263 RESID 32 (G): CA 44.500 44.500 45.061 -0.561 RESID 32 (G): H 7.260 7.260 7.200 0.060 RESID 33 (N): N 115.300 115.300 118.655 -3.355 RESID 33 (N): HA 4.440 4.440 4.380 0.060 RESID 33 (N): C 175.500 175.500 174.118 1.382 RESID 33 (N): CA 54.300 54.300 54.392 -0.092 RESID 33 (N): CB 38.400 38.400 38.626 -0.226 RESID 33 (N): H 8.410 8.410 8.117 0.293 RESID 34 (I): N 126.800 126.800 123.119 3.681 RESID 34 (I): HA 3.790 3.790 4.714 -0.924 RESID 34 (I): C 175.600 175.600 175.621 -0.021 RESID 34 (I): CA 61.300 61.300 62.074 -0.774 RESID 34 (I): CB 40.000 40.000 38.571 1.429 RESID 34 (I): H 8.100 8.100 8.590 -0.490 RESID 35 (L): N 127.400 127.400 126.198 1.202 RESID 35 (L): HA 4.160 4.160 4.624 -0.464 RESID 35 (L): C 177.200 177.200 176.975 0.225 RESID 35 (L): CA 55.500 55.500 54.732 0.768 RESID 35 (L): CB 42.700 42.700 41.839 0.861 RESID 35 (L): H 8.760 8.760 8.852 -0.092 RESID 36 (K): N 116.900 116.900 119.783 -2.883 RESID 36 (K): HA 4.240 4.240 4.593 -0.353 RESID 36 (K): C 173.600 173.600 174.405 -0.805 RESID 36 (K): CA 55.900 55.900 56.049 -0.149 RESID 36 (K): CB 36.600 36.600 36.216 0.384 RESID 36 (K): H 7.100 7.100 7.751 -0.651 RESID 37 (C): N 125.300 125.300 122.786 2.514 RESID 37 (C): HA 4.700 4.700 5.510 -0.810 RESID 37 (C): C 171.600 171.600 173.582 -1.982 RESID 37 (C): CA 57.900 57.900 56.579 1.321 RESID 37 (C): CB 27.100 27.100 28.933 -1.833 RESID 37 (C): H 8.630 8.630 8.639 -0.009 RESID 38 (D): N 128.200 128.200 125.036 3.164 RESID 38 (D): HA 4.950 4.950 4.895 0.055 RESID 38 (D): C 174.300 174.300 174.386 -0.086 RESID 38 (D): CA 53.200 53.200 53.513 -0.313 RESID 38 (D): CB 44.300 44.300 44.531 -0.230 RESID 38 (D): H 8.420 8.420 8.663 -0.243 RESID 39 (V): N 123.600 123.600 123.257 0.343 RESID 39 (V): HA 4.300 4.300 4.268 0.032 RESID 39 (V): C 175.000 175.000 174.854 0.146 RESID 39 (V): CA 61.700 61.700 61.641 0.059 RESID 39 (V): CB 33.100 33.100 32.752 0.348 RESID 39 (V): H 8.420 8.420 8.520 -0.100 RESID 40 (K): N 128.900 128.900 127.760 1.140 RESID 40 (K): HA 4.320 4.320 4.703 -0.383 RESID 40 (K): C 173.700 173.700 174.585 -0.885 RESID 40 (K): CA 53.900 53.900 55.032 -1.132 RESID 40 (K): CB 35.500 35.500 35.708 -0.207 RESID 40 (K): H 8.650 8.650 8.178 0.472 RESID 41 (K): N 117.800 117.800 123.954 -6.154 RESID 41 (K): HA 4.980 4.980 4.613 0.367 RESID 41 (K): C 177.800 177.800 175.559 2.241 RESID 41 (K): CA 54.600 54.600 54.442 0.158 RESID 41 (K): CB 35.000 35.000 33.935 1.065 RESID 41 (K): H 7.920 7.920 8.331 -0.411 RESID 42 (T): N 113.000 113.000 116.540 -3.540 RESID 42 (T): HA 4.680 4.680 4.667 0.013 RESID 42 (T): C 176.900 176.900 176.235 0.665 RESID 42 (T): CA 60.200 60.200 60.297 -0.097 RESID 42 (T): CB 71.600 71.600 69.891 1.709 RESID 42 (T): H 8.640 8.640 8.079 0.561 RESID 43 (V): N 120.000 120.000 123.107 -3.107 RESID 43 (V): HA 3.920 3.920 4.046 -0.126 RESID 43 (V): C 177.000 177.000 176.221 0.779 RESID 43 (V): CA 64.700 64.700 64.255 0.445 RESID 43 (V): CB 31.800 31.800 31.737 0.063 RESID 43 (V): H 8.680 8.680 8.600 0.080 RESID 44 (S): N 113.500 113.500 114.642 -1.142 RESID 44 (S): HA 4.360 4.360 4.500 -0.140 RESID 44 (S): C 174.800 174.800 175.426 -0.626 RESID 44 (S): CA 58.400 58.400 58.184 0.216 RESID 44 (S): CB 63.500 63.500 63.043 0.457 RESID 44 (S): H 7.850 7.850 8.100 -0.250 RESID 45 (G): N 110.200 110.200 109.050 1.150 RESID 45 (G): C 173.500 173.500 173.444 0.056 RESID 45 (G): CA 45.300 45.300 45.128 0.172 RESID 45 (G): H 7.810 7.810 7.692 0.118 RESID 46 (A): N 123.700 123.700 122.743 0.957 RESID 46 (A): HA 4.390 4.390 4.377 0.013 RESID 46 (A): C 176.100 176.100 175.391 0.709 RESID 46 (A): CA 51.900 51.900 51.273 0.627 RESID 46 (A): CB 19.800 19.800 19.862 -0.062 RESID 46 (A): H 7.470 7.470 7.743 -0.273 RESID 47 (A): N 123.100 123.100 125.414 -2.314 RESID 47 (A): HA 5.200 5.200 4.159 1.041 RESID 47 (A): C 176.100 176.100 175.339 0.761 RESID 47 (A): CA 50.900 50.900 50.547 0.353 RESID 47 (A): CB 21.900 21.900 21.009 0.891 RESID 47 (A): H 8.350 8.350 8.177 0.173 RESID 48 (F): N 118.300 118.300 119.220 -0.920 RESID 48 (F): HA 5.030 5.030 5.385 -0.355 RESID 48 (F): C 171.600 171.600 174.184 -2.584 RESID 48 (F): CA 55.700 55.700 55.742 -0.042 RESID 48 (F): CB 41.200 41.200 43.105 -1.905 RESID 48 (F): H 8.550 8.550 8.099 0.451 RESID 49 (A): N 120.000 120.000 122.807 -2.807 RESID 49 (A): HA 5.330 5.330 4.979 0.351 RESID 49 (A): C 175.500 175.500 174.977 0.523 RESID 49 (A): CA 49.300 49.300 50.140 -0.840 RESID 49 (A): CB 23.700 23.700 22.223 1.477 RESID 49 (A): H 9.130 9.130 8.827 0.303 RESID 50 (F): N 115.900 115.900 124.057 -8.157 RESID 50 (F): HA 5.600 5.600 5.478 0.122 RESID 50 (F): C 176.000 176.000 173.251 2.749 RESID 50 (F): CA 56.500 56.500 56.008 0.492 RESID 50 (F): CB 42.200 42.200 42.679 -0.479 RESID 50 (F): H 8.100 8.100 8.266 -0.166 RESID 51 (I): N 122.800 122.800 123.359 -0.559 RESID 51 (I): HA 4.450 4.450 4.404 0.046 RESID 51 (I): C 173.700 173.700 174.131 -0.431 RESID 51 (I): CA 60.200 60.200 59.538 0.662 RESID 51 (I): CB 40.700 40.700 39.682 1.018 RESID 51 (I): H 8.570 8.570 8.206 0.364 RESID 52 (E): N 126.200 126.200 126.669 -0.469 RESID 52 (E): HA 4.770 4.770 4.778 -0.008 RESID 52 (E): C 175.300 175.300 175.328 -0.028 RESID 52 (E): CA 54.700 54.700 55.090 -0.390 RESID 52 (E): CB 31.500 31.500 29.997 1.503 RESID 52 (E): H 8.560 8.560 8.448 0.112 RESID 53 (F): N 125.500 125.500 123.433 2.067 RESID 53 (F): HA 4.800 4.800 4.941 -0.141 RESID 53 (F): C 175.400 175.400 177.428 -2.028 RESID 53 (F): CA 58.200 58.200 54.872 3.328 RESID 53 (F): CB 40.900 40.900 41.578 -0.678 RESID 53 (F): H 8.790 8.790 8.372 0.418 RESID 54 (E): N 120.500 120.500 120.702 -0.202 RESID 54 (E): HA 3.930 3.930 4.225 -0.295 RESID 54 (E): C 175.300 175.300 175.916 -0.616 RESID 54 (E): CA 59.100 59.100 58.015 1.085 RESID 54 (E): CB 30.800 30.800 30.140 0.660 RESID 54 (E): H 8.180 8.180 8.762 -0.582 RESID 55 (D): N 117.100 117.100 120.586 -3.486 RESID 55 (D): HA 4.920 4.920 4.828 0.092 RESID 55 (D): C 176.400 176.400 175.611 0.789 RESID 55 (D): CA 52.400 52.400 53.327 -0.927 RESID 55 (D): CB 44.400 44.400 42.977 1.423 RESID 55 (D): H 8.590 8.590 7.472 1.118 RESID 56 (A): N 128.700 128.700 128.729 -0.029 RESID 56 (A): HA 3.830 3.830 3.445 0.385 RESID 56 (A): C 179.800 179.800 178.155 1.645 RESID 56 (A): CA 55.200 55.200 54.460 0.740 RESID 56 (A): CB 18.900 18.900 19.208 -0.308 RESID 56 (A): H 8.820 8.820 8.204 0.616 RESID 57 (R): N 119.000 119.000 116.733 2.267 RESID 57 (R): HA 3.890 3.890 4.173 -0.283 RESID 57 (R): C 178.000 178.000 176.928 1.072 RESID 57 (R): CA 58.900 58.900 58.048 0.852 RESID 57 (R): CB 29.300 29.300 29.227 0.073 RESID 57 (R): H 8.910 8.910 8.040 0.870 RESID 58 (D): N 120.700 120.700 120.927 -0.227 RESID 58 (D): HA 4.090 4.090 4.382 -0.292 RESID 58 (D): C 176.700 176.700 178.075 -1.375 RESID 58 (D): CA 56.500 56.500 56.651 -0.151 RESID 58 (D): CB 39.900 39.900 40.298 -0.398 RESID 58 (D): H 7.090 7.090 8.183 -1.093 RESID 59 (A): N 119.600 119.600 121.659 -2.059 RESID 59 (A): HA 3.080 3.080 3.875 -0.795 RESID 59 (A): C 178.100 178.100 179.310 -1.210 RESID 59 (A): CA 54.300 54.300 54.588 -0.288 RESID 59 (A): CB 18.400 18.400 18.328 0.072 RESID 59 (A): H 6.520 6.520 7.846 -1.326 RESID 60 (A): N 117.700 117.700 120.715 -3.015 RESID 60 (A): HA 3.830 3.830 3.955 -0.125 RESID 60 (A): C 180.900 180.900 179.407 1.493 RESID 60 (A): CA 54.900 54.900 55.325 -0.425 RESID 60 (A): CB 17.700 17.700 18.070 -0.370 RESID 60 (A): H 7.410 7.410 8.005 -0.595 RESID 61 (D): N 119.900 119.900 118.991 0.909 RESID 61 (D): HA 4.210 4.210 4.248 -0.038 RESID 61 (D): C 176.700 176.700 178.370 -1.670 RESID 61 (D): CA 57.100 57.100 57.477 -0.377 RESID 61 (D): CB 40.100 40.100 40.192 -0.092 RESID 61 (D): H 7.610 7.610 7.991 -0.381 RESID 62 (A): N 122.100 122.100 122.471 -0.371 RESID 62 (A): HA 2.420 2.420 4.044 -1.624 RESID 62 (A): C 179.300 179.300 179.566 -0.266 RESID 62 (A): CA 54.600 54.600 54.409 0.191 RESID 62 (A): CB 19.100 19.100 17.838 1.262 RESID 62 (A): H 7.470 7.470 7.363 0.107 RESID 63 (I): N 116.900 116.900 118.939 -2.039 RESID 63 (I): HA 3.240 3.240 3.928 -0.688 RESID 63 (I): C 177.800 177.800 177.405 0.395 RESID 63 (I): CA 65.600 65.600 64.028 1.572 RESID 63 (I): CB 38.900 38.900 38.183 0.717 RESID 63 (I): H 7.620 7.620 7.971 -0.351 RESID 64 (K): N 117.500 117.500 119.008 -1.508 RESID 64 (K): HA 3.900 3.900 4.361 -0.461 RESID 64 (K): C 178.900 178.900 179.374 -0.474 RESID 64 (K): CA 58.800 58.800 58.392 0.408 RESID 64 (K): CB 32.600 32.600 31.675 0.925 RESID 64 (K): H 7.510 7.510 8.107 -0.597 RESID 65 (E): N 113.700 113.700 120.796 -7.096 RESID 65 (E): HA 4.160 4.160 4.166 -0.006 RESID 65 (E): C 178.300 178.300 177.816 0.484 RESID 65 (E): CA 58.300 58.300 58.747 -0.447 RESID 65 (E): CB 30.700 30.700 29.346 1.355 RESID 65 (E): H 7.900 7.900 8.073 -0.173 RESID 66 (K): N 114.500 114.500 116.754 -2.254 RESID 66 (K): HA 4.470 4.470 4.578 -0.108 RESID 66 (K): C 177.500 177.500 175.761 1.739 RESID 66 (K): CA 54.400 54.400 54.851 -0.451 RESID 66 (K): CB 33.000 33.000 31.739 1.261 RESID 66 (K): H 8.060 8.060 7.900 0.160 RESID 67 (D): N 118.800 118.800 120.627 -1.827 RESID 67 (D): HA 4.220 4.220 4.594 -0.374 RESID 67 (D): C 177.700 177.700 177.088 0.612 RESID 67 (D): CA 58.400 58.400 54.801 3.599 RESID 67 (D): CB 41.400 41.400 41.737 -0.337 RESID 67 (D): H 7.750 7.750 7.662 0.088 RESID 68 (G): N 115.800 115.800 109.960 5.840 RESID 68 (G): C 173.800 173.800 175.162 -1.362 RESID 68 (G): CA 45.900 45.900 44.588 1.312 RESID 68 (G): H 8.510 8.510 8.728 -0.218 RESID 69 (C): N 119.200 119.200 119.228 -0.028 RESID 69 (C): HA 4.160 4.160 4.982 -0.822 RESID 69 (C): C 172.600 172.600 175.203 -2.603 RESID 69 (C): CA 58.000 58.000 57.987 0.013 RESID 69 (C): CB 28.700 28.700 27.559 1.141 RESID 69 (C): H 7.890 7.890 8.100 -0.210 RESID 70 (D): N 122.300 122.300 124.429 -2.129 RESID 70 (D): HA 4.830 4.830 4.456 0.374 RESID 70 (D): C 176.400 176.400 174.059 2.341 RESID 70 (D): CA 54.700 54.700 53.049 1.651 RESID 70 (D): CB 42.700 42.700 44.340 -1.640 RESID 70 (D): H 8.400 8.400 8.240 0.160 RESID 71 (F): N 127.800 127.800 118.959 8.841 RESID 71 (F): HA 4.600 4.600 4.881 -0.281 RESID 71 (F): C 173.600 173.600 174.945 -1.345 RESID 71 (F): CA 56.800 56.800 56.091 0.709 RESID 71 (F): CB 40.700 40.700 41.681 -0.981 RESID 71 (F): H 9.430 9.430 7.827 1.603 RESID 72 (E): N 123.600 123.600 122.301 1.299 RESID 72 (E): HA 3.540 3.540 4.191 -0.651 RESID 72 (E): C 175.500 175.500 176.686 -1.186 RESID 72 (E): CA 56.700 56.700 56.660 0.040 RESID 72 (E): CB 27.300 27.300 27.680 -0.380 RESID 72 (E): H 8.930 8.930 9.424 -0.494 RESID 73 (G): N 105.100 105.100 105.405 -0.305 RESID 73 (G): C 174.100 174.100 174.643 -0.543 RESID 73 (G): CA 45.600 45.600 45.076 0.524 RESID 73 (G): H 8.340 8.340 8.635 -0.295 RESID 74 (N): N 121.000 121.000 119.389 1.611 RESID 74 (N): HA 4.760 4.760 4.893 -0.133 RESID 74 (N): C 174.000 174.000 173.528 0.472 RESID 74 (N): CA 50.900 50.900 52.606 -1.706 RESID 74 (N): CB 39.700 39.700 40.158 -0.458 RESID 74 (N): H 7.740 7.740 8.075 -0.335 RESID 75 (K): N 121.300 121.300 123.665 -2.365 RESID 75 (K): HA 4.470 4.470 4.409 0.061 RESID 75 (K): C 176.900 176.900 175.407 1.493 RESID 75 (K): CA 55.300 55.300 55.951 -0.651 RESID 75 (K): CB 31.900 31.900 32.450 -0.550 RESID 75 (K): H 8.410 8.410 8.525 -0.115 RESID 76 (L): N 127.500 127.500 127.093 0.407 RESID 76 (L): HA 4.430 4.430 4.568 -0.138 RESID 76 (L): C 177.600 177.600 173.762 3.838 RESID 76 (L): CA 55.300 55.300 55.329 -0.029 RESID 76 (L): CB 43.100 43.100 44.720 -1.620 RESID 76 (L): H 8.950 8.950 8.816 0.134 RESID 77 (R): N 122.600 122.600 124.279 -1.679 RESID 77 (R): HA 4.900 4.900 4.938 -0.038 RESID 77 (R): C 174.700 174.700 173.998 0.702 RESID 77 (R): CA 54.000 54.000 54.830 -0.830 RESID 77 (R): CB 32.300 32.300 30.746 1.554 RESID 77 (R): H 7.530 7.530 8.532 -1.002 RESID 78 (V): N 127.400 127.400 127.036 0.364 RESID 78 (V): HA 5.280 5.280 4.480 0.800 RESID 78 (V): C 174.200 174.200 174.400 -0.200 RESID 78 (V): CA 61.200 61.200 61.574 -0.374 RESID 78 (V): CB 33.400 33.400 32.797 0.603 RESID 78 (V): H 9.530 9.530 8.526 1.004 RESID 79 (E): N 121.500 121.500 126.733 -5.233 RESID 79 (E): HA 4.710 4.710 4.736 -0.026 RESID 79 (E): C 174.600 174.600 174.361 0.239 RESID 79 (E): CA 53.900 53.900 54.082 -0.182 RESID 79 (E): CB 34.400 34.400 34.422 -0.022 RESID 79 (E): H 8.960 8.960 8.897 0.063 RESID 80 (V): N 120.800 120.800 120.878 -0.078 RESID 80 (V): HA 4.370 4.370 4.189 0.181 RESID 80 (V): CA 61.000 61.000 59.299 1.701 RESID 80 (V): CB 32.100 32.100 30.811 1.289 RESID 80 (V): H 8.390 8.390 8.503 -0.113 RESID 81 (P): HA 4.260 4.260 4.691 -0.431 RESID 81 (P): C 176.100 176.100 175.298 0.802 RESID 81 (P): CA 63.100 63.100 62.730 0.370 RESID 81 (P): CB 32.100 32.100 31.363 0.737 RESID 82 (F): N 121.100 121.100 112.418 8.682 RESID 82 (F): HA 4.290 4.290 4.790 -0.500 RESID 82 (F): C 175.300 175.300 174.427 0.873 RESID 82 (F): CA 58.100 58.100 53.907 4.193 RESID 82 (F): CB 39.400 39.400 38.643 0.757 RESID 82 (F): H 8.100 8.100 7.398 0.702 RESID 83 (N): N 120.500 120.500 121.923 -1.423 RESID 83 (N): HA 4.440 4.440 4.801 -0.361 RESID 83 (N): C 174.100 174.100 174.257 -0.157 RESID 83 (N): CA 52.700 52.700 53.462 -0.762 RESID 83 (N): CB 38.700 38.700 37.654 1.046 RESID 83 (N): H 8.070 8.070 8.660 -0.590 RESID 84 (A): N 124.200 124.200 123.961 0.239 RESID 84 (A): HA 4.080 4.080 4.546 -0.466 RESID 84 (A): C 177.100 177.100 176.270 0.830 RESID 84 (A): CA 52.400 52.400 52.108 0.292 RESID 84 (A): CB 19.100 19.100 19.946 -0.846 RESID 84 (A): H 7.940 7.940 8.621 -0.681 RESID 85 (R): N 119.900 119.900 118.084 1.816 RESID 85 (R): HA 4.150 4.150 3.818 0.332 RESID 85 (R): C 175.200 175.200 174.462 0.738 RESID 85 (R): CA 56.000 56.000 59.651 -3.651 RESID 85 (R): CB 30.800 30.800 29.398 1.403 RESID 85 (R): H 8.010 8.010 8.618 -0.608 N HA C CA CB H RESID 1 (M): 2.458 -0.416 -0.081 0.607 -0.459 -0.371 RESID 2 (V): 9.039 -0.580 0.552 1.973 -1.918 0.691 RESID 3 (I): 9.179 0.195 1.421 -0.804 0.954 -0.003 RESID 4 (R): 1.625 -0.624 -0.389 0.486 0.707 -0.177 RESID 5 (E): 0.539 -0.165 1.302 0.773 -0.281 0.349 RESID 6 (S): 2.958 0.132 1.657 -0.720 0.672 -0.125 RESID 7 (V): -1.647 0.008 1.282 -0.239 -2.232 -0.245 RESID 8 (S): -5.566 -0.528 -0.923 0.040 -0.001 -0.237 RESID 9 (R): -0.108 0.479 1.004 0.069 0.304 -1.029 RESID 10 (I): -4.680 0.748 -0.975 -0.894 -0.980 0.931 RESID 11 (Y): -5.230 0.056 -0.537 -1.035 0.616 0.336 RESID 12 (V): -2.573 -0.547 0.274 0.435 -0.719 -0.036 RESID 13 (G): -1.510 ----- -0.129 0.060 ----- 0.948 RESID 14 (N): -1.409 0.051 0.825 -1.052 0.276 0.290 RESID 15 (L): 0.516 0.259 ----- 2.402 -0.319 -0.353 RESID 16 (P): ----- -0.345 -5.165 -0.707 0.356 ----- RESID 17 (S): -2.781 0.197 0.951 -0.227 0.384 0.037 RESID 18 (H): -1.179 -0.107 0.325 0.230 -1.023 0.438 RESID 19 (V): -4.352 0.148 -1.542 -0.754 0.859 -1.475 RESID 20 (S): -3.163 -0.029 -0.228 -1.584 1.975 0.681 RESID 21 (S): -2.239 -0.102 -0.549 0.805 3.914 0.202 RESID 22 (R): -0.080 -0.044 0.230 -0.375 0.087 -0.525 RESID 23 (D): -1.133 -0.103 0.338 0.204 0.391 -0.373 RESID 24 (V): -0.213 -0.657 -0.562 1.171 0.727 -0.436 RESID 25 (E): 1.260 -0.384 -1.089 0.409 -0.129 0.426 RESID 26 (N): -2.559 -0.308 -0.543 -0.543 -0.869 0.093 RESID 27 (E): -0.976 0.018 -0.948 -0.890 -0.056 -0.620 RESID 28 (F): -1.110 0.222 -1.339 0.453 1.050 0.002 RESID 29 (R): -0.415 0.442 -0.908 -0.476 0.416 0.026 RESID 30 (K): -2.750 -0.221 -1.253 -0.624 -0.501 -0.188 RESID 31 (Y): 0.322 -0.068 -1.765 0.347 -1.118 -0.298 RESID 32 (G): 2.301 ----- 4.263 -0.561 ----- 0.060 RESID 33 (N): -3.355 0.060 1.382 -0.092 -0.226 0.293 RESID 34 (I): 3.681 -0.924 -0.021 -0.774 1.429 -0.490 RESID 35 (L): 1.202 -0.464 0.225 0.768 0.861 -0.092 RESID 36 (K): -2.883 -0.353 -0.805 -0.149 0.384 -0.651 RESID 37 (C): 2.514 -0.810 -1.982 1.321 -1.833 -0.009 RESID 38 (D): 3.164 0.055 -0.086 -0.313 -0.230 -0.243 RESID 39 (V): 0.343 0.032 0.146 0.059 0.348 -0.100 RESID 40 (K): 1.140 -0.383 -0.885 -1.132 -0.207 0.472 RESID 41 (K): -6.154 0.367 2.241 0.158 1.065 -0.411 RESID 42 (T): -3.540 0.013 0.665 -0.097 1.709 0.561 RESID 43 (V): -3.107 -0.126 0.779 0.445 0.063 0.080 RESID 44 (S): -1.142 -0.140 -0.626 0.216 0.457 -0.250 RESID 45 (G): 1.150 ----- 0.056 0.172 ----- 0.118 RESID 46 (A): 0.957 0.013 0.709 0.627 -0.062 -0.273 RESID 47 (A): -2.314 1.041 0.761 0.353 0.891 0.173 RESID 48 (F): -0.920 -0.355 -2.584 -0.042 -1.905 0.451 RESID 49 (A): -2.807 0.351 0.523 -0.840 1.477 0.303 RESID 50 (F): -8.157 0.122 2.749 0.492 -0.479 -0.166 RESID 51 (I): -0.559 0.046 -0.431 0.662 1.018 0.364 RESID 52 (E): -0.469 -0.008 -0.028 -0.390 1.503 0.112 RESID 53 (F): 2.067 -0.141 -2.028 3.328 -0.678 0.418 RESID 54 (E): -0.202 -0.295 -0.616 1.085 0.660 -0.582 RESID 55 (D): -3.486 0.092 0.789 -0.927 1.423 1.118 RESID 56 (A): -0.029 0.385 1.645 0.740 -0.308 0.616 RESID 57 (R): 2.267 -0.283 1.072 0.852 0.073 0.870 RESID 58 (D): -0.227 -0.292 -1.375 -0.151 -0.398 -1.093 RESID 59 (A): -2.059 -0.795 -1.210 -0.288 0.072 -1.326 RESID 60 (A): -3.015 -0.125 1.493 -0.425 -0.370 -0.595 RESID 61 (D): 0.909 -0.038 -1.670 -0.377 -0.092 -0.381 RESID 62 (A): -0.371 -1.624 -0.266 0.191 1.262 0.107 RESID 63 (I): -2.039 -0.688 0.395 1.572 0.717 -0.351 RESID 64 (K): -1.508 -0.461 -0.474 0.408 0.925 -0.597 RESID 65 (E): -7.096 -0.006 0.484 -0.447 1.355 -0.173 RESID 66 (K): -2.254 -0.108 1.739 -0.451 1.261 0.160 RESID 67 (D): -1.827 -0.374 0.612 3.599 -0.337 0.088 RESID 68 (G): 5.840 ----- -1.362 1.312 ----- -0.218 RESID 69 (C): -0.028 -0.822 -2.603 0.013 1.141 -0.210 RESID 70 (D): -2.129 0.374 2.341 1.651 -1.640 0.160 RESID 71 (F): 8.841 -0.281 -1.345 0.709 -0.981 1.603 RESID 72 (E): 1.299 -0.651 -1.186 0.040 -0.380 -0.494 RESID 73 (G): -0.305 ----- -0.543 0.524 ----- -0.295 RESID 74 (N): 1.611 -0.133 0.472 -1.706 -0.458 -0.335 RESID 75 (K): -2.365 0.061 1.493 -0.651 -0.550 -0.115 RESID 76 (L): 0.407 -0.138 3.838 -0.029 -1.620 0.134 RESID 77 (R): -1.679 -0.038 0.702 -0.830 1.554 -1.002 RESID 78 (V): 0.364 0.800 -0.200 -0.374 0.603 1.004 RESID 79 (E): -5.233 -0.026 0.239 -0.182 -0.022 0.063 RESID 80 (V): -0.078 0.181 ----- 1.701 1.289 -0.113 RESID 81 (P): ----- -0.431 0.802 0.370 0.737 ----- RESID 82 (F): 8.682 -0.500 0.873 4.193 0.757 0.702 RESID 83 (N): -1.423 -0.361 -0.157 -0.762 1.046 -0.590 RESID 84 (A): 0.239 -0.466 0.830 0.292 -0.846 -0.681 RESID 85 (R): 1.816 0.332 0.738 -3.651 1.403 -0.608 DATA CS_STAT_INFO N RMS: 3.260 ppm Count: 83 Average Difference: 0.479 +/- 3.244 ppm DATA CS_STAT_INFO HA RMS: 0.444 ppm Count: 91 Average Difference: 0.118 +/- 0.430 ppm DATA CS_STAT_INFO C RMS: 1.381 ppm Count: 84 Average Difference: -0.046 +/- 1.389 ppm DATA CS_STAT_INFO CA RMS: 1.107 ppm Count: 86 Average Difference: -0.133 +/- 1.105 ppm DATA CS_STAT_INFO CB RMS: 1.079 ppm Count: 81 Average Difference: -0.176 +/- 1.071 ppm DATA CS_STAT_INFO HN RMS: 0.540 ppm Count: 83 Average Difference: 0.042 +/- 0.542 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 0 (H): HA 4.590 4.590 4.779 -0.189 RESID 0 (H): C 174.000 174.000 173.244 0.756 RESID 0 (H): CA 55.300 55.300 56.519 -1.219 RESID 0 (H): CB 29.300 29.300 32.754 -3.454 RESID 1 (M): N 122.300 122.300 119.353 2.947 RESID 1 (M): HA 4.340 4.340 4.737 -0.397 RESID 1 (M): C 175.600 175.600 173.909 1.691 RESID 1 (M): CA 55.600 55.600 55.383 0.217 RESID 1 (M): CB 32.800 32.800 33.915 -1.115 RESID 1 (M): H 8.320 8.320 8.554 -0.234 RESID 2 (V): N 123.700 123.700 122.589 1.111 RESID 2 (V): HA 3.960 3.960 4.535 -0.575 RESID 2 (V): C 175.600 175.600 175.357 0.243 RESID 2 (V): CA 62.300 62.300 60.994 1.306 RESID 2 (V): CB 32.800 32.800 35.370 -2.570 RESID 2 (V): H 8.220 8.220 8.885 -0.665 RESID 3 (I): N 125.800 125.800 126.371 -0.571 RESID 3 (I): HA 4.050 4.050 4.170 -0.120 RESID 3 (I): C 175.800 175.800 175.025 0.775 RESID 3 (I): CA 60.700 60.700 61.777 -1.077 RESID 3 (I): CB 38.300 38.300 37.296 1.004 RESID 3 (I): H 8.250 8.250 8.336 -0.086 RESID 4 (R): N 126.200 126.200 128.441 -2.241 RESID 4 (R): HA 4.180 4.180 4.566 -0.386 RESID 4 (R): C 175.900 175.900 174.821 1.079 RESID 4 (R): CA 56.000 56.000 55.118 0.882 RESID 4 (R): CB 30.700 30.700 33.599 -2.899 RESID 4 (R): H 8.380 8.380 8.322 0.059 RESID 5 (E): N 122.400 122.400 123.229 -0.829 RESID 5 (E): HA 4.140 4.140 4.687 -0.547 RESID 5 (E): C 176.100 176.100 175.586 0.514 RESID 5 (E): CA 56.600 56.600 56.099 0.501 RESID 5 (E): CB 30.300 30.300 29.758 0.542 RESID 5 (E): H 8.410 8.410 8.688 -0.278 RESID 6 (S): N 116.900 116.900 117.932 -1.032 RESID 6 (S): HA 4.350 4.350 4.643 -0.293 RESID 6 (S): C 174.300 174.300 172.812 1.488 RESID 6 (S): CA 58.200 58.200 57.586 0.614 RESID 6 (S): CB 63.800 63.800 64.144 -0.344 RESID 6 (S): H 8.350 8.350 8.678 -0.328 RESID 7 (V): N 119.700 119.700 120.135 -0.435 RESID 7 (V): HA 4.300 4.300 4.475 -0.175 RESID 7 (V): C 175.500 175.500 174.881 0.619 RESID 7 (V): CA 61.700 61.700 60.690 1.010 RESID 7 (V): CB 32.800 32.800 32.842 -0.042 RESID 7 (V): H 7.960 7.960 8.222 -0.262 RESID 8 (S): N 117.700 117.700 122.085 -4.385 RESID 8 (S): HA 4.240 4.240 4.649 -0.409 RESID 8 (S): C 172.500 172.500 173.751 -1.251 RESID 8 (S): CA 58.500 58.500 57.850 0.650 RESID 8 (S): CB 63.600 63.600 63.447 0.153 RESID 8 (S): H 8.470 8.470 8.301 0.169 RESID 9 (R): N 123.200 123.200 121.663 1.537 RESID 9 (R): HA 5.500 5.500 4.883 0.617 RESID 9 (R): C 175.000 175.000 174.426 0.574 RESID 9 (R): CA 54.300 54.300 54.224 0.076 RESID 9 (R): CB 33.400 33.400 33.422 -0.022 RESID 9 (R): H 7.500 7.500 8.494 -0.994 RESID 10 (I): N 114.600 114.600 119.444 -4.844 RESID 10 (I): HA 4.900 4.900 4.155 0.745 RESID 10 (I): C 173.000 173.000 174.270 -1.270 RESID 10 (I): CA 59.000 59.000 60.110 -1.110 RESID 10 (I): CB 40.900 40.900 41.427 -0.527 RESID 10 (I): H 8.910 8.910 7.757 1.153 RESID 11 (Y): N 123.600 123.600 129.090 -5.490 RESID 11 (Y): HA 4.940 4.940 4.967 -0.027 RESID 11 (Y): C 173.000 173.000 173.548 -0.548 RESID 11 (Y): CA 55.900 55.900 56.977 -1.077 RESID 11 (Y): CB 40.900 40.900 40.842 0.059 RESID 11 (Y): H 9.000 9.000 8.714 0.286 RESID 12 (V): N 126.400 126.400 129.297 -2.897 RESID 12 (V): HA 4.560 4.560 5.088 -0.528 RESID 12 (V): C 174.100 174.100 173.961 0.139 RESID 12 (V): CA 60.200 60.200 59.928 0.272 RESID 12 (V): CB 33.400 33.400 34.370 -0.970 RESID 12 (V): H 8.390 8.390 8.380 0.010 RESID 13 (G): N 112.700 112.700 114.711 -2.011 RESID 13 (G): C 173.100 173.100 173.440 -0.340 RESID 13 (G): CA 43.300 43.300 43.184 0.116 RESID 13 (G): H 9.570 9.570 8.641 0.929 RESID 14 (N): N 114.100 114.100 115.623 -1.523 RESID 14 (N): HA 4.270 4.270 4.261 0.009 RESID 14 (N): C 175.800 175.800 174.791 1.009 RESID 14 (N): CA 53.600 53.600 54.594 -0.994 RESID 14 (N): CB 37.700 37.700 37.928 -0.228 RESID 14 (N): H 8.730 8.730 8.075 0.655 RESID 15 (L): N 116.000 116.000 115.140 0.860 RESID 15 (L): HA 4.990 4.990 4.894 0.096 RESID 15 (L): CA 55.600 55.600 52.080 3.520 RESID 15 (L): CB 41.600 41.600 40.563 1.037 RESID 15 (L): H 7.240 7.240 7.784 -0.544 RESID 16 (P): HA 4.070 4.070 4.622 -0.552 RESID 16 (P): C 171.500 171.500 176.529 -5.029 RESID 16 (P): CA 62.500 62.500 63.245 -0.745 RESID 16 (P): CB 32.000 32.000 31.512 0.488 RESID 17 (S): N 115.200 115.200 117.109 -1.909 RESID 17 (S): HA 4.310 4.310 4.186 0.124 RESID 17 (S): C 174.200 174.200 173.846 0.354 RESID 17 (S): CA 58.200 58.200 58.283 -0.083 RESID 17 (S): CB 63.900 63.900 63.007 0.893 RESID 17 (S): H 8.400 8.400 8.926 -0.526 RESID 18 (H): N 120.600 120.600 119.775 0.825 RESID 18 (H): HA 4.550 4.550 4.155 0.395 RESID 18 (H): C 175.100 175.100 173.255 1.845 RESID 18 (H): CA 55.500 55.500 56.104 -0.604 RESID 18 (H): CB 29.300 29.300 29.674 -0.374 RESID 18 (H): H 8.510 8.510 7.893 0.617 RESID 19 (V): N 116.400 116.400 126.168 -9.768 RESID 19 (V): HA 4.260 4.260 3.912 0.348 RESID 19 (V): C 174.000 174.000 174.869 -0.869 RESID 19 (V): CA 61.900 61.900 62.600 -0.700 RESID 19 (V): CB 32.600 32.600 32.384 0.216 RESID 19 (V): H 6.830 6.830 8.282 -1.452 RESID 20 (S): N 119.000 119.000 123.536 -4.536 RESID 20 (S): HA 4.710 4.710 4.464 0.246 RESID 20 (S): C 175.900 175.900 175.634 0.266 RESID 20 (S): CA 55.800 55.800 57.597 -1.797 RESID 20 (S): CB 66.600 66.600 64.459 2.141 RESID 20 (S): H 8.850 8.850 8.158 0.692 RESID 21 (S): N 117.600 117.600 119.268 -1.668 RESID 21 (S): HA 3.880 3.880 4.069 -0.190 RESID 21 (S): C 176.200 176.200 176.467 -0.267 RESID 21 (S): CA 62.300 62.300 61.263 1.037 RESID 21 (S): CB 66.800 66.800 63.019 3.781 RESID 21 (S): H 9.100 9.100 8.729 0.371 RESID 22 (R): N 121.200 121.200 121.449 -0.249 RESID 22 (R): HA 3.990 3.990 4.148 -0.158 RESID 22 (R): C 177.900 177.900 178.141 -0.241 RESID 22 (R): CA 58.700 58.700 58.915 -0.215 RESID 22 (R): CB 29.600 29.600 29.646 -0.046 RESID 22 (R): H 7.990 7.990 8.599 -0.609 RESID 23 (D): N 118.800 118.800 120.172 -1.372 RESID 23 (D): HA 4.390 4.390 4.451 -0.061 RESID 23 (D): C 179.200 179.200 178.579 0.621 RESID 23 (D): CA 57.300 57.300 57.420 -0.120 RESID 23 (D): CB 41.000 41.000 40.748 0.252 RESID 23 (D): H 7.510 7.510 7.763 -0.253 RESID 24 (V): N 119.600 119.600 118.034 1.566 RESID 24 (V): HA 3.370 3.370 3.874 -0.504 RESID 24 (V): C 177.500 177.500 178.213 -0.713 RESID 24 (V): CA 66.900 66.900 66.283 0.617 RESID 24 (V): CB 31.400 31.400 30.867 0.533 RESID 24 (V): H 7.470 7.470 7.383 0.087 RESID 25 (E): N 121.300 121.300 120.649 0.651 RESID 25 (E): HA 3.570 3.570 3.946 -0.376 RESID 25 (E): C 178.400 178.400 178.330 0.070 RESID 25 (E): CA 60.600 60.600 59.754 0.846 RESID 25 (E): CB 29.600 29.600 29.052 0.548 RESID 25 (E): H 8.610 8.610 8.295 0.315 RESID 26 (N): N 114.900 114.900 118.148 -3.248 RESID 26 (N): HA 4.310 4.310 4.475 -0.165 RESID 26 (N): C 177.400 177.400 177.636 -0.236 RESID 26 (N): CA 55.900 55.900 56.151 -0.251 RESID 26 (N): CB 37.900 37.900 38.705 -0.804 RESID 26 (N): H 8.230 8.230 8.131 0.099 RESID 27 (E): N 118.900 118.900 120.486 -1.586 RESID 27 (E): HA 4.140 4.140 4.001 0.139 RESID 27 (E): C 176.400 176.400 179.305 -2.905 RESID 27 (E): CA 57.400 57.400 59.431 -2.031 RESID 27 (E): CB 29.400 29.400 29.424 -0.024 RESID 27 (E): H 7.380 7.380 7.995 -0.615 RESID 28 (F): N 113.900 113.900 117.328 -3.428 RESID 28 (F): HA 4.550 4.550 4.680 -0.130 RESID 28 (F): C 176.300 176.300 177.565 -1.265 RESID 28 (F): CA 60.000 60.000 61.474 -1.474 RESID 28 (F): CB 40.800 40.800 39.265 1.535 RESID 28 (F): H 7.690 7.690 8.227 -0.537 RESID 29 (R): N 121.500 121.500 121.089 0.411 RESID 29 (R): HA 4.410 4.410 4.243 0.167 RESID 29 (R): C 177.100 177.100 178.320 -1.220 RESID 29 (R): CA 58.200 58.200 59.276 -1.076 RESID 29 (R): CB 29.300 29.300 30.004 -0.704 RESID 29 (R): H 8.170 8.170 8.426 -0.256 RESID 30 (K): N 117.200 117.200 118.132 -0.932 RESID 30 (K): HA 3.830 3.830 4.089 -0.259 RESID 30 (K): C 177.100 177.100 178.301 -1.201 RESID 30 (K): CA 57.800 57.800 58.289 -0.489 RESID 30 (K): CB 31.100 31.100 31.618 -0.518 RESID 30 (K): H 7.630 7.630 7.964 -0.334 RESID 31 (Y): N 117.300 117.300 118.757 -1.457 RESID 31 (Y): HA 4.150 4.150 4.443 -0.293 RESID 31 (Y): C 174.400 174.400 176.507 -2.107 RESID 31 (Y): CA 59.900 59.900 59.670 0.230 RESID 31 (Y): CB 37.900 37.900 39.486 -1.586 RESID 31 (Y): H 7.400 7.400 7.476 -0.076 RESID 32 (G): N 104.200 104.200 104.310 -0.110 RESID 32 (G): C 177.000 177.000 172.291 4.709 RESID 32 (G): CA 44.500 44.500 44.497 0.003 RESID 32 (G): H 7.260 7.260 8.004 -0.744 RESID 33 (N): N 115.300 115.300 121.245 -5.945 RESID 33 (N): HA 4.440 4.440 4.594 -0.154 RESID 33 (N): C 175.500 175.500 175.378 0.122 RESID 33 (N): CA 54.300 54.300 54.255 0.045 RESID 33 (N): CB 38.400 38.400 38.917 -0.517 RESID 33 (N): H 8.410 8.410 8.608 -0.198 RESID 34 (I): N 126.800 126.800 123.927 2.873 RESID 34 (I): HA 3.790 3.790 4.180 -0.390 RESID 34 (I): C 175.600 175.600 174.557 1.043 RESID 34 (I): CA 61.300 61.300 62.199 -0.899 RESID 34 (I): CB 40.000 40.000 38.319 1.681 RESID 34 (I): H 8.100 8.100 8.402 -0.302 RESID 35 (L): N 127.400 127.400 128.832 -1.432 RESID 35 (L): HA 4.160 4.160 4.568 -0.408 RESID 35 (L): C 177.200 177.200 176.190 1.010 RESID 35 (L): CA 55.500 55.500 55.664 -0.164 RESID 35 (L): CB 42.700 42.700 43.571 -0.871 RESID 35 (L): H 8.760 8.760 8.563 0.197 RESID 36 (K): N 116.900 116.900 118.822 -1.922 RESID 36 (K): HA 4.240 4.240 4.563 -0.323 RESID 36 (K): C 173.600 173.600 173.962 -0.362 RESID 36 (K): CA 55.900 55.900 56.045 -0.145 RESID 36 (K): CB 36.600 36.600 36.584 0.016 RESID 36 (K): H 7.100 7.100 8.247 -1.147 RESID 37 (C): N 125.300 125.300 124.842 0.458 RESID 37 (C): HA 4.700 4.700 5.422 -0.722 RESID 37 (C): C 171.600 171.600 173.259 -1.659 RESID 37 (C): CA 57.900 57.900 57.541 0.359 RESID 37 (C): CB 27.100 27.100 29.524 -2.424 RESID 37 (C): H 8.630 8.630 8.756 -0.126 RESID 38 (D): N 128.200 128.200 127.829 0.371 RESID 38 (D): HA 4.950 4.950 4.905 0.045 RESID 38 (D): C 174.300 174.300 173.916 0.384 RESID 38 (D): CA 53.200 53.200 53.188 0.012 RESID 38 (D): CB 44.300 44.300 44.369 -0.069 RESID 38 (D): H 8.420 8.420 8.829 -0.409 RESID 39 (V): N 123.600 123.600 120.290 3.310 RESID 39 (V): HA 4.300 4.300 4.318 -0.018 RESID 39 (V): C 175.000 175.000 174.329 0.671 RESID 39 (V): CA 61.700 61.700 61.019 0.681 RESID 39 (V): CB 33.100 33.100 32.866 0.234 RESID 39 (V): H 8.420 8.420 8.438 -0.018 RESID 40 (K): N 128.900 128.900 128.754 0.146 RESID 40 (K): HA 4.320 4.320 4.654 -0.334 RESID 40 (K): C 173.700 173.700 174.817 -1.117 RESID 40 (K): CA 53.900 53.900 55.513 -1.613 RESID 40 (K): CB 35.500 35.500 35.100 0.400 RESID 40 (K): H 8.650 8.650 8.303 0.347 RESID 41 (K): N 117.800 117.800 123.416 -5.616 RESID 41 (K): HA 4.980 4.980 4.787 0.193 RESID 41 (K): C 177.800 177.800 175.575 2.225 RESID 41 (K): CA 54.600 54.600 54.774 -0.174 RESID 41 (K): CB 35.000 35.000 33.958 1.042 RESID 41 (K): H 7.920 7.920 8.299 -0.379 RESID 42 (T): N 113.000 113.000 116.944 -3.944 RESID 42 (T): HA 4.680 4.680 4.712 -0.032 RESID 42 (T): C 176.900 176.900 176.485 0.415 RESID 42 (T): CA 60.200 60.200 60.142 0.058 RESID 42 (T): CB 71.600 71.600 70.033 1.567 RESID 42 (T): H 8.640 8.640 8.409 0.231 RESID 43 (V): N 120.000 120.000 122.791 -2.791 RESID 43 (V): HA 3.920 3.920 4.088 -0.168 RESID 43 (V): C 177.000 177.000 176.637 0.363 RESID 43 (V): CA 64.700 64.700 64.354 0.346 RESID 43 (V): CB 31.800 31.800 31.726 0.074 RESID 43 (V): H 8.680 8.680 8.525 0.155 RESID 44 (S): N 113.500 113.500 115.416 -1.916 RESID 44 (S): HA 4.360 4.360 4.460 -0.100 RESID 44 (S): C 174.800 174.800 175.371 -0.571 RESID 44 (S): CA 58.400 58.400 58.401 -0.001 RESID 44 (S): CB 63.500 63.500 62.920 0.580 RESID 44 (S): H 7.850 7.850 7.929 -0.079 RESID 45 (G): N 110.200 110.200 109.222 0.978 RESID 45 (G): C 173.500 173.500 173.790 -0.290 RESID 45 (G): CA 45.300 45.300 45.086 0.214 RESID 45 (G): H 7.810 7.810 7.682 0.128 RESID 46 (A): N 123.700 123.700 122.975 0.725 RESID 46 (A): HA 4.390 4.390 4.237 0.153 RESID 46 (A): C 176.100 176.100 175.303 0.797 RESID 46 (A): CA 51.900 51.900 51.872 0.028 RESID 46 (A): CB 19.800 19.800 19.654 0.146 RESID 46 (A): H 7.470 7.470 7.801 -0.331 RESID 47 (A): N 123.100 123.100 124.843 -1.743 RESID 47 (A): HA 5.200 5.200 4.316 0.884 RESID 47 (A): C 176.100 176.100 175.278 0.822 RESID 47 (A): CA 50.900 50.900 50.658 0.242 RESID 47 (A): CB 21.900 21.900 21.585 0.315 RESID 47 (A): H 8.350 8.350 7.975 0.375 RESID 48 (F): N 118.300 118.300 119.508 -1.208 RESID 48 (F): HA 5.030 5.030 5.106 -0.076 RESID 48 (F): C 171.600 171.600 174.303 -2.703 RESID 48 (F): CA 55.700 55.700 56.203 -0.503 RESID 48 (F): CB 41.200 41.200 43.568 -2.368 RESID 48 (F): H 8.550 8.550 8.440 0.110 RESID 49 (A): N 120.000 120.000 122.665 -2.665 RESID 49 (A): HA 5.330 5.330 4.858 0.472 RESID 49 (A): C 175.500 175.500 174.932 0.568 RESID 49 (A): CA 49.300 49.300 50.444 -1.144 RESID 49 (A): CB 23.700 23.700 22.679 1.021 RESID 49 (A): H 9.130 9.130 8.679 0.451 RESID 50 (F): N 115.900 115.900 123.033 -7.133 RESID 50 (F): HA 5.600 5.600 5.654 -0.054 RESID 50 (F): C 176.000 176.000 173.276 2.724 RESID 50 (F): CA 56.500 56.500 55.985 0.515 RESID 50 (F): CB 42.200 42.200 42.976 -0.776 RESID 50 (F): H 8.100 8.100 8.119 -0.019 RESID 51 (I): N 122.800 122.800 126.991 -4.191 RESID 51 (I): HA 4.450 4.450 4.304 0.146 RESID 51 (I): C 173.700 173.700 173.857 -0.157 RESID 51 (I): CA 60.200 60.200 59.709 0.491 RESID 51 (I): CB 40.700 40.700 39.197 1.504 RESID 51 (I): H 8.570 8.570 8.096 0.474 RESID 52 (E): N 126.200 126.200 128.537 -2.337 RESID 52 (E): HA 4.770 4.770 4.911 -0.141 RESID 52 (E): C 175.300 175.300 175.122 0.178 RESID 52 (E): CA 54.700 54.700 54.176 0.524 RESID 52 (E): CB 31.500 31.500 31.580 -0.080 RESID 52 (E): H 8.560 8.560 8.676 -0.116 RESID 53 (F): N 125.500 125.500 124.637 0.863 RESID 53 (F): HA 4.800 4.800 5.109 -0.309 RESID 53 (F): C 175.400 175.400 175.163 0.237 RESID 53 (F): CA 58.200 58.200 53.455 4.745 RESID 53 (F): CB 40.900 40.900 40.226 0.674 RESID 53 (F): H 8.790 8.790 8.747 0.043 RESID 54 (E): N 120.500 120.500 120.220 0.280 RESID 54 (E): HA 3.930 3.930 4.084 -0.154 RESID 54 (E): C 175.300 175.300 175.917 -0.617 RESID 54 (E): CA 59.100 59.100 58.944 0.156 RESID 54 (E): CB 30.800 30.800 30.166 0.634 RESID 54 (E): H 8.180 8.180 8.385 -0.205 RESID 55 (D): N 117.100 117.100 118.623 -1.523 RESID 55 (D): HA 4.920 4.920 4.688 0.232 RESID 55 (D): C 176.400 176.400 175.285 1.115 RESID 55 (D): CA 52.400 52.400 53.150 -0.750 RESID 55 (D): CB 44.400 44.400 42.604 1.796 RESID 55 (D): H 8.590 8.590 7.542 1.048 RESID 56 (A): N 128.700 128.700 126.947 1.753 RESID 56 (A): HA 3.830 3.830 3.083 0.747 RESID 56 (A): C 179.800 179.800 178.221 1.579 RESID 56 (A): CA 55.200 55.200 54.097 1.103 RESID 56 (A): CB 18.900 18.900 18.706 0.194 RESID 56 (A): H 8.820 8.820 8.422 0.398 RESID 57 (R): N 119.000 119.000 116.509 2.491 RESID 57 (R): HA 3.890 3.890 4.068 -0.178 RESID 57 (R): C 178.000 178.000 176.983 1.017 RESID 57 (R): CA 58.900 58.900 58.788 0.112 RESID 57 (R): CB 29.300 29.300 29.538 -0.238 RESID 57 (R): H 8.910 8.910 8.291 0.619 RESID 58 (D): N 120.700 120.700 118.789 1.911 RESID 58 (D): HA 4.090 4.090 4.585 -0.495 RESID 58 (D): C 176.700 176.700 177.776 -1.076 RESID 58 (D): CA 56.500 56.500 56.494 0.006 RESID 58 (D): CB 39.900 39.900 40.567 -0.667 RESID 58 (D): H 7.090 7.090 8.249 -1.159 RESID 59 (A): N 119.600 119.600 121.767 -2.167 RESID 59 (A): HA 3.080 3.080 4.281 -1.201 RESID 59 (A): C 178.100 178.100 178.725 -0.625 RESID 59 (A): CA 54.300 54.300 53.838 0.462 RESID 59 (A): CB 18.400 18.400 18.676 -0.276 RESID 59 (A): H 6.520 6.520 8.012 -1.492 RESID 60 (A): N 117.700 117.700 122.104 -4.404 RESID 60 (A): HA 3.830 3.830 4.016 -0.186 RESID 60 (A): C 180.900 180.900 178.911 1.989 RESID 60 (A): CA 54.900 54.900 55.360 -0.460 RESID 60 (A): CB 17.700 17.700 18.073 -0.373 RESID 60 (A): H 7.410 7.410 7.848 -0.438 RESID 61 (D): N 119.900 119.900 119.025 0.875 RESID 61 (D): HA 4.210 4.210 4.113 0.097 RESID 61 (D): C 176.700 176.700 177.964 -1.264 RESID 61 (D): CA 57.100 57.100 57.320 -0.220 RESID 61 (D): CB 40.100 40.100 39.886 0.214 RESID 61 (D): H 7.610 7.610 7.693 -0.083 RESID 62 (A): N 122.100 122.100 121.624 0.476 RESID 62 (A): HA 2.420 2.420 4.031 -1.611 RESID 62 (A): C 179.300 179.300 179.652 -0.352 RESID 62 (A): CA 54.600 54.600 54.470 0.130 RESID 62 (A): CB 19.100 19.100 17.929 1.171 RESID 62 (A): H 7.470 7.470 7.322 0.148 RESID 63 (I): N 116.900 116.900 118.592 -1.692 RESID 63 (I): HA 3.240 3.240 4.047 -0.807 RESID 63 (I): C 177.800 177.800 177.932 -0.132 RESID 63 (I): CA 65.600 65.600 64.071 1.529 RESID 63 (I): CB 38.900 38.900 37.933 0.967 RESID 63 (I): H 7.620 7.620 7.959 -0.339 RESID 64 (K): N 117.500 117.500 119.113 -1.613 RESID 64 (K): HA 3.900 3.900 4.129 -0.229 RESID 64 (K): C 178.900 178.900 178.853 0.047 RESID 64 (K): CA 58.800 58.800 58.960 -0.160 RESID 64 (K): CB 32.600 32.600 31.584 1.016 RESID 64 (K): H 7.510 7.510 8.208 -0.698 RESID 65 (E): N 113.700 113.700 119.703 -6.003 RESID 65 (E): HA 4.160 4.160 4.231 -0.071 RESID 65 (E): C 178.300 178.300 177.571 0.729 RESID 65 (E): CA 58.300 58.300 58.374 -0.074 RESID 65 (E): CB 30.700 30.700 29.387 1.313 RESID 65 (E): H 7.900 7.900 7.971 -0.071 RESID 66 (K): N 114.500 114.500 118.085 -3.585 RESID 66 (K): HA 4.470 4.470 4.610 -0.140 RESID 66 (K): C 177.500 177.500 176.014 1.486 RESID 66 (K): CA 54.400 54.400 54.958 -0.558 RESID 66 (K): CB 33.000 33.000 31.983 1.017 RESID 66 (K): H 8.060 8.060 7.881 0.179 RESID 67 (D): N 118.800 118.800 119.476 -0.676 RESID 67 (D): HA 4.220 4.220 4.532 -0.312 RESID 67 (D): C 177.700 177.700 177.373 0.327 RESID 67 (D): CA 58.400 58.400 54.581 3.819 RESID 67 (D): CB 41.400 41.400 41.696 -0.296 RESID 67 (D): H 7.750 7.750 7.599 0.151 RESID 68 (G): N 115.800 115.800 110.006 5.794 RESID 68 (G): C 173.800 173.800 175.181 -1.381 RESID 68 (G): CA 45.900 45.900 44.581 1.319 RESID 68 (G): H 8.510 8.510 8.723 -0.213 RESID 69 (C): N 119.200 119.200 119.994 -0.794 RESID 69 (C): HA 4.160 4.160 4.836 -0.676 RESID 69 (C): C 172.600 172.600 174.660 -2.060 RESID 69 (C): CA 58.000 58.000 58.648 -0.648 RESID 69 (C): CB 28.700 28.700 27.699 1.001 RESID 69 (C): H 7.890 7.890 8.084 -0.194 RESID 70 (D): N 122.300 122.300 125.322 -3.022 RESID 70 (D): HA 4.830 4.830 4.546 0.284 RESID 70 (D): C 176.400 176.400 174.208 2.192 RESID 70 (D): CA 54.700 54.700 53.277 1.423 RESID 70 (D): CB 42.700 42.700 44.309 -1.609 RESID 70 (D): H 8.400 8.400 8.291 0.109 RESID 71 (F): N 127.800 127.800 118.258 9.542 RESID 71 (F): HA 4.600 4.600 4.903 -0.303 RESID 71 (F): C 173.600 173.600 175.175 -1.575 RESID 71 (F): CA 56.800 56.800 56.389 0.411 RESID 71 (F): CB 40.700 40.700 41.737 -1.037 RESID 71 (F): H 9.430 9.430 7.882 1.548 RESID 72 (E): N 123.600 123.600 122.282 1.318 RESID 72 (E): HA 3.540 3.540 4.144 -0.604 RESID 72 (E): C 175.500 175.500 177.271 -1.771 RESID 72 (E): CA 56.700 56.700 57.019 -0.319 RESID 72 (E): CB 27.300 27.300 27.999 -0.699 RESID 72 (E): H 8.930 8.930 9.123 -0.193 RESID 73 (G): N 105.100 105.100 105.429 -0.329 RESID 73 (G): C 174.100 174.100 174.651 -0.551 RESID 73 (G): CA 45.600 45.600 45.101 0.499 RESID 73 (G): H 8.340 8.340 8.625 -0.285 RESID 74 (N): N 121.000 121.000 119.321 1.679 RESID 74 (N): HA 4.760 4.760 4.882 -0.122 RESID 74 (N): C 174.000 174.000 173.511 0.489 RESID 74 (N): CA 50.900 50.900 52.584 -1.684 RESID 74 (N): CB 39.700 39.700 40.187 -0.487 RESID 74 (N): H 7.740 7.740 8.027 -0.287 RESID 75 (K): N 121.300 121.300 123.904 -2.604 RESID 75 (K): HA 4.470 4.470 4.420 0.050 RESID 75 (K): C 176.900 176.900 175.503 1.397 RESID 75 (K): CA 55.300 55.300 56.108 -0.808 RESID 75 (K): CB 31.900 31.900 32.527 -0.627 RESID 75 (K): H 8.410 8.410 8.563 -0.154 RESID 76 (L): N 127.500 127.500 126.214 1.286 RESID 76 (L): HA 4.430 4.430 4.466 -0.036 RESID 76 (L): C 177.600 177.600 173.898 3.702 RESID 76 (L): CA 55.300 55.300 55.305 -0.005 RESID 76 (L): CB 43.100 43.100 44.490 -1.391 RESID 76 (L): H 8.950 8.950 8.922 0.028 RESID 77 (R): N 122.600 122.600 124.213 -1.613 RESID 77 (R): HA 4.900 4.900 4.839 0.061 RESID 77 (R): C 174.700 174.700 173.819 0.881 RESID 77 (R): CA 54.000 54.000 54.837 -0.837 RESID 77 (R): CB 32.300 32.300 30.670 1.630 RESID 77 (R): H 7.530 7.530 8.464 -0.934 RESID 78 (V): N 127.400 127.400 126.757 0.643 RESID 78 (V): HA 5.280 5.280 4.535 0.745 RESID 78 (V): C 174.200 174.200 174.315 -0.115 RESID 78 (V): CA 61.200 61.200 61.245 -0.045 RESID 78 (V): CB 33.400 33.400 33.310 0.090 RESID 78 (V): H 9.530 9.530 8.515 1.015 RESID 79 (E): N 121.500 121.500 126.574 -5.074 RESID 79 (E): HA 4.710 4.710 4.695 0.015 RESID 79 (E): C 174.600 174.600 174.151 0.449 RESID 79 (E): CA 53.900 53.900 54.538 -0.638 RESID 79 (E): CB 34.400 34.400 34.380 0.020 RESID 79 (E): H 8.960 8.960 8.917 0.043 RESID 80 (V): N 120.800 120.800 121.238 -0.438 RESID 80 (V): HA 4.370 4.370 4.090 0.280 RESID 80 (V): CA 61.000 61.000 58.468 2.532 RESID 80 (V): CB 32.100 32.100 30.640 1.460 RESID 80 (V): H 8.390 8.390 8.346 0.044 RESID 81 (P): HA 4.260 4.260 4.595 -0.335 RESID 81 (P): C 176.100 176.100 175.511 0.589 RESID 81 (P): CA 63.100 63.100 62.945 0.155 RESID 81 (P): CB 32.100 32.100 31.754 0.346 RESID 82 (F): N 121.100 121.100 114.950 6.150 RESID 82 (F): HA 4.290 4.290 4.635 -0.345 RESID 82 (F): C 175.300 175.300 174.738 0.562 RESID 82 (F): CA 58.100 58.100 56.425 1.675 RESID 82 (F): CB 39.400 39.400 38.732 0.668 RESID 82 (F): H 8.100 8.100 7.207 0.893 RESID 83 (N): N 120.500 120.500 120.081 0.419 RESID 83 (N): HA 4.440 4.440 4.362 0.078 RESID 83 (N): C 174.100 174.100 175.222 -1.122 RESID 83 (N): CA 52.700 52.700 53.603 -0.903 RESID 83 (N): CB 38.700 38.700 37.598 1.102 RESID 83 (N): H 8.070 8.070 8.037 0.033 RESID 84 (A): N 124.200 124.200 121.025 3.175 RESID 84 (A): HA 4.080 4.080 4.084 -0.004 RESID 84 (A): C 177.100 177.100 176.539 0.561 RESID 84 (A): CA 52.400 52.400 53.320 -0.920 RESID 84 (A): CB 19.100 19.100 18.728 0.372 RESID 84 (A): H 7.940 7.940 8.371 -0.431 RESID 85 (R): N 119.900 119.900 123.257 -3.357 RESID 85 (R): HA 4.150 4.150 4.454 -0.304 RESID 85 (R): C 175.200 175.200 174.796 0.404 RESID 85 (R): CA 56.000 56.000 55.443 0.557 RESID 85 (R): CB 30.800 30.800 30.566 0.234 RESID 85 (R): H 8.010 8.010 8.496 -0.486 N HA C CA CB H RESID 1 (M): 2.947 -0.397 1.691 0.217 -1.115 -0.234 RESID 2 (V): 1.111 -0.575 0.243 1.306 -2.570 -0.665 RESID 3 (I): -0.571 -0.120 0.775 -1.077 1.004 -0.086 RESID 4 (R): -2.241 -0.386 1.079 0.882 -2.899 0.059 RESID 5 (E): -0.829 -0.547 0.514 0.501 0.542 -0.278 RESID 6 (S): -1.032 -0.293 1.488 0.614 -0.344 -0.328 RESID 7 (V): -0.435 -0.175 0.619 1.010 -0.042 -0.262 RESID 8 (S): -4.385 -0.409 -1.251 0.650 0.153 0.169 RESID 9 (R): 1.537 0.617 0.574 0.076 -0.022 -0.994 RESID 10 (I): -4.844 0.745 -1.270 -1.110 -0.527 1.153 RESID 11 (Y): -5.490 -0.027 -0.548 -1.077 0.059 0.286 RESID 12 (V): -2.897 -0.528 0.139 0.272 -0.970 0.010 RESID 13 (G): -2.011 ----- -0.340 0.116 ----- 0.929 RESID 14 (N): -1.523 0.009 1.009 -0.994 -0.228 0.655 RESID 15 (L): 0.860 0.096 ----- 3.520 1.037 -0.544 RESID 16 (P): ----- -0.552 -5.029 -0.745 0.488 ----- RESID 17 (S): -1.909 0.124 0.354 -0.083 0.893 -0.526 RESID 18 (H): 0.825 0.395 1.845 -0.604 -0.374 0.617 RESID 19 (V): -9.768 0.348 -0.869 -0.700 0.216 -1.452 RESID 20 (S): -4.536 0.246 0.266 -1.797 2.141 0.692 RESID 21 (S): -1.668 -0.190 -0.267 1.037 3.781 0.371 RESID 22 (R): -0.249 -0.158 -0.241 -0.215 -0.046 -0.609 RESID 23 (D): -1.372 -0.061 0.621 -0.120 0.252 -0.253 RESID 24 (V): 1.566 -0.504 -0.713 0.617 0.533 0.087 RESID 25 (E): 0.651 -0.376 0.070 0.846 0.548 0.315 RESID 26 (N): -3.248 -0.165 -0.236 -0.251 -0.804 0.099 RESID 27 (E): -1.586 0.139 -2.905 -2.031 -0.024 -0.615 RESID 28 (F): -3.428 -0.130 -1.265 -1.474 1.535 -0.537 RESID 29 (R): 0.411 0.167 -1.220 -1.076 -0.704 -0.256 RESID 30 (K): -0.932 -0.259 -1.201 -0.489 -0.518 -0.334 RESID 31 (Y): -1.457 -0.293 -2.107 0.230 -1.586 -0.076 RESID 32 (G): -0.110 ----- 4.709 0.003 ----- -0.744 RESID 33 (N): -5.945 -0.154 0.122 0.045 -0.517 -0.198 RESID 34 (I): 2.873 -0.390 1.043 -0.899 1.681 -0.302 RESID 35 (L): -1.432 -0.408 1.010 -0.164 -0.871 0.197 RESID 36 (K): -1.922 -0.323 -0.362 -0.145 0.016 -1.147 RESID 37 (C): 0.458 -0.722 -1.659 0.359 -2.424 -0.126 RESID 38 (D): 0.371 0.045 0.384 0.012 -0.069 -0.409 RESID 39 (V): 3.310 -0.018 0.671 0.681 0.234 -0.018 RESID 40 (K): 0.146 -0.334 -1.117 -1.613 0.400 0.347 RESID 41 (K): -5.616 0.193 2.225 -0.174 1.042 -0.379 RESID 42 (T): -3.944 -0.032 0.415 0.058 1.567 0.231 RESID 43 (V): -2.791 -0.168 0.363 0.346 0.074 0.155 RESID 44 (S): -1.916 -0.100 -0.571 -0.001 0.580 -0.079 RESID 45 (G): 0.978 ----- -0.290 0.214 ----- 0.128 RESID 46 (A): 0.725 0.153 0.797 0.028 0.146 -0.331 RESID 47 (A): -1.743 0.884 0.822 0.242 0.315 0.375 RESID 48 (F): -1.208 -0.076 -2.703 -0.503 -2.368 0.110 RESID 49 (A): -2.665 0.472 0.568 -1.144 1.021 0.451 RESID 50 (F): -7.133 -0.054 2.724 0.515 -0.776 -0.019 RESID 51 (I): -4.191 0.146 -0.157 0.491 1.504 0.474 RESID 52 (E): -2.337 -0.141 0.178 0.524 -0.080 -0.116 RESID 53 (F): 0.863 -0.309 0.237 4.745 0.674 0.043 RESID 54 (E): 0.280 -0.154 -0.617 0.156 0.634 -0.205 RESID 55 (D): -1.523 0.232 1.115 -0.750 1.796 1.048 RESID 56 (A): 1.753 0.747 1.579 1.103 0.194 0.398 RESID 57 (R): 2.491 -0.178 1.017 0.112 -0.238 0.619 RESID 58 (D): 1.911 -0.495 -1.076 0.006 -0.667 -1.159 RESID 59 (A): -2.167 -1.201 -0.625 0.462 -0.276 -1.492 RESID 60 (A): -4.404 -0.186 1.989 -0.460 -0.373 -0.438 RESID 61 (D): 0.875 0.097 -1.264 -0.220 0.214 -0.083 RESID 62 (A): 0.476 -1.611 -0.352 0.130 1.171 0.148 RESID 63 (I): -1.692 -0.807 -0.132 1.529 0.967 -0.339 RESID 64 (K): -1.613 -0.229 0.047 -0.160 1.016 -0.698 RESID 65 (E): -6.003 -0.071 0.729 -0.074 1.313 -0.071 RESID 66 (K): -3.585 -0.140 1.486 -0.558 1.017 0.179 RESID 67 (D): -0.676 -0.312 0.327 3.819 -0.296 0.151 RESID 68 (G): 5.794 ----- -1.381 1.319 ----- -0.213 RESID 69 (C): -0.794 -0.676 -2.060 -0.648 1.001 -0.194 RESID 70 (D): -3.022 0.284 2.192 1.423 -1.609 0.109 RESID 71 (F): 9.542 -0.303 -1.575 0.411 -1.037 1.548 RESID 72 (E): 1.318 -0.604 -1.771 -0.319 -0.699 -0.193 RESID 73 (G): -0.329 ----- -0.551 0.499 ----- -0.285 RESID 74 (N): 1.679 -0.122 0.489 -1.684 -0.487 -0.287 RESID 75 (K): -2.604 0.050 1.397 -0.808 -0.627 -0.154 RESID 76 (L): 1.286 -0.036 3.702 -0.005 -1.391 0.028 RESID 77 (R): -1.613 0.061 0.881 -0.837 1.630 -0.934 RESID 78 (V): 0.643 0.745 -0.115 -0.045 0.090 1.015 RESID 79 (E): -5.074 0.015 0.449 -0.638 0.020 0.043 RESID 80 (V): -0.438 0.280 ----- 2.532 1.460 0.044 RESID 81 (P): ----- -0.335 0.589 0.155 0.346 ----- RESID 82 (F): 6.150 -0.345 0.562 1.675 0.668 0.893 RESID 83 (N): 0.419 0.078 -1.122 -0.903 1.102 0.033 RESID 84 (A): 3.175 -0.004 0.561 -0.920 0.372 -0.431 RESID 85 (R): -3.357 -0.304 0.404 0.557 0.234 -0.486 DATA CS_STAT_INFO N RMS: 3.108 ppm Count: 83 Average Difference: 0.974 +/- 2.969 ppm DATA CS_STAT_INFO HA RMS: 0.428 ppm Count: 91 Average Difference: 0.111 +/- 0.416 ppm DATA CS_STAT_INFO C RMS: 1.396 ppm Count: 84 Average Difference: -0.106 +/- 1.401 ppm DATA CS_STAT_INFO CA RMS: 1.116 ppm Count: 86 Average Difference: -0.085 +/- 1.119 ppm DATA CS_STAT_INFO CB RMS: 1.155 ppm Count: 81 Average Difference: -0.082 +/- 1.159 ppm DATA CS_STAT_INFO HN RMS: 0.547 ppm Count: 83 Average Difference: 0.065 +/- 0.546 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 0 (H): HA 4.590 4.590 4.480 0.110 RESID 0 (H): C 174.000 174.000 173.776 0.224 RESID 0 (H): CA 55.300 55.300 56.370 -1.070 RESID 0 (H): CB 29.300 29.300 29.264 0.036 RESID 1 (M): N 122.300 122.300 120.721 1.579 RESID 1 (M): HA 4.340 4.340 4.751 -0.411 RESID 1 (M): C 175.600 175.600 177.339 -1.739 RESID 1 (M): CA 55.600 55.600 54.769 0.831 RESID 1 (M): CB 32.800 32.800 33.520 -0.720 RESID 1 (M): H 8.320 8.320 8.158 0.162 RESID 2 (V): N 123.700 123.700 117.627 6.073 RESID 2 (V): HA 3.960 3.960 3.497 0.463 RESID 2 (V): C 175.600 175.600 176.992 -1.392 RESID 2 (V): CA 62.300 62.300 64.486 -2.186 RESID 2 (V): CB 32.800 32.800 31.163 1.637 RESID 2 (V): H 8.220 8.220 8.733 -0.513 RESID 3 (I): N 125.800 125.800 116.042 9.758 RESID 3 (I): HA 4.050 4.050 3.732 0.318 RESID 3 (I): C 175.800 175.800 175.984 -0.184 RESID 3 (I): CA 60.700 60.700 63.803 -3.103 RESID 3 (I): CB 38.300 38.300 36.330 1.970 RESID 3 (I): H 8.250 8.250 8.216 0.034 RESID 4 (R): N 126.200 126.200 120.280 5.920 RESID 4 (R): HA 4.180 4.180 4.463 -0.283 RESID 4 (R): C 175.900 175.900 175.050 0.850 RESID 4 (R): CA 56.000 56.000 55.715 0.285 RESID 4 (R): CB 30.700 30.700 30.668 0.032 RESID 4 (R): H 8.380 8.380 8.153 0.227 RESID 5 (E): N 122.400 122.400 119.986 2.414 RESID 5 (E): HA 4.140 4.140 4.157 -0.017 RESID 5 (E): C 176.100 176.100 174.843 1.257 RESID 5 (E): CA 56.600 56.600 57.064 -0.464 RESID 5 (E): CB 30.300 30.300 29.797 0.502 RESID 5 (E): H 8.410 8.410 8.163 0.247 RESID 6 (S): N 116.900 116.900 118.141 -1.241 RESID 6 (S): HA 4.350 4.350 4.657 -0.307 RESID 6 (S): C 174.300 174.300 172.512 1.788 RESID 6 (S): CA 58.200 58.200 57.202 0.998 RESID 6 (S): CB 63.800 63.800 64.443 -0.643 RESID 6 (S): H 8.350 8.350 8.233 0.117 RESID 7 (V): N 119.700 119.700 120.833 -1.133 RESID 7 (V): HA 4.300 4.300 4.547 -0.247 RESID 7 (V): C 175.500 175.500 174.941 0.559 RESID 7 (V): CA 61.700 61.700 61.675 0.025 RESID 7 (V): CB 32.800 32.800 33.353 -0.553 RESID 7 (V): H 7.960 7.960 8.204 -0.244 RESID 8 (S): N 117.700 117.700 122.548 -4.848 RESID 8 (S): HA 4.240 4.240 4.719 -0.479 RESID 8 (S): C 172.500 172.500 173.729 -1.229 RESID 8 (S): CA 58.500 58.500 58.357 0.143 RESID 8 (S): CB 63.600 63.600 63.619 -0.019 RESID 8 (S): H 8.470 8.470 8.588 -0.118 RESID 9 (R): N 123.200 123.200 123.686 -0.486 RESID 9 (R): HA 5.500 5.500 5.172 0.328 RESID 9 (R): C 175.000 175.000 174.568 0.432 RESID 9 (R): CA 54.300 54.300 54.334 -0.034 RESID 9 (R): CB 33.400 33.400 33.729 -0.329 RESID 9 (R): H 7.500 7.500 8.615 -1.115 RESID 10 (I): N 114.600 114.600 119.888 -5.288 RESID 10 (I): HA 4.900 4.900 4.368 0.532 RESID 10 (I): C 173.000 173.000 174.315 -1.315 RESID 10 (I): CA 59.000 59.000 60.063 -1.063 RESID 10 (I): CB 40.900 40.900 41.723 -0.823 RESID 10 (I): H 8.910 8.910 8.296 0.614 RESID 11 (Y): N 123.600 123.600 128.921 -5.321 RESID 11 (Y): HA 4.940 4.940 4.300 0.640 RESID 11 (Y): C 173.000 173.000 173.421 -0.421 RESID 11 (Y): CA 55.900 55.900 57.115 -1.215 RESID 11 (Y): CB 40.900 40.900 40.246 0.654 RESID 11 (Y): H 9.000 9.000 8.700 0.300 RESID 12 (V): N 126.400 126.400 127.987 -1.587 RESID 12 (V): HA 4.560 4.560 4.636 -0.076 RESID 12 (V): C 174.100 174.100 174.927 -0.827 RESID 12 (V): CA 60.200 60.200 61.050 -0.850 RESID 12 (V): CB 33.400 33.400 33.474 -0.074 RESID 12 (V): H 8.390 8.390 8.003 0.387 RESID 13 (G): N 112.700 112.700 113.235 -0.535 RESID 13 (G): C 173.100 173.100 173.813 -0.713 RESID 13 (G): CA 43.300 43.300 43.028 0.272 RESID 13 (G): H 9.570 9.570 8.476 1.094 RESID 14 (N): N 114.100 114.100 115.275 -1.175 RESID 14 (N): HA 4.270 4.270 4.149 0.121 RESID 14 (N): C 175.800 175.800 174.825 0.975 RESID 14 (N): CA 53.600 53.600 54.432 -0.832 RESID 14 (N): CB 37.700 37.700 37.479 0.221 RESID 14 (N): H 8.730 8.730 8.491 0.239 RESID 15 (L): N 116.000 116.000 121.022 -5.022 RESID 15 (L): HA 4.990 4.990 4.511 0.479 RESID 15 (L): CA 55.600 55.600 53.710 1.890 RESID 15 (L): CB 41.600 41.600 43.143 -1.543 RESID 15 (L): H 7.240 7.240 7.559 -0.319 RESID 16 (P): HA 4.070 4.070 4.767 -0.697 RESID 16 (P): C 171.500 171.500 176.896 -5.396 RESID 16 (P): CA 62.500 62.500 62.381 0.119 RESID 16 (P): CB 32.000 32.000 32.502 -0.502 RESID 17 (S): N 115.200 115.200 119.955 -4.755 RESID 17 (S): HA 4.310 4.310 3.949 0.361 RESID 17 (S): C 174.200 174.200 175.403 -1.203 RESID 17 (S): CA 58.200 58.200 60.568 -2.368 RESID 17 (S): CB 63.900 63.900 62.332 1.568 RESID 17 (S): H 8.400 8.400 8.634 -0.234 RESID 18 (H): N 120.600 120.600 120.295 0.305 RESID 18 (H): HA 4.550 4.550 4.251 0.299 RESID 18 (H): C 175.100 175.100 174.708 0.392 RESID 18 (H): CA 55.500 55.500 57.886 -2.386 RESID 18 (H): CB 29.300 29.300 29.325 -0.025 RESID 18 (H): H 8.510 8.510 8.636 -0.126 RESID 19 (V): N 116.400 116.400 119.401 -3.001 RESID 19 (V): HA 4.260 4.260 4.216 0.044 RESID 19 (V): C 174.000 174.000 175.829 -1.829 RESID 19 (V): CA 61.900 61.900 61.220 0.680 RESID 19 (V): CB 32.600 32.600 31.829 0.771 RESID 19 (V): H 6.830 6.830 7.817 -0.987 RESID 20 (S): N 119.000 119.000 122.486 -3.486 RESID 20 (S): HA 4.710 4.710 4.657 0.053 RESID 20 (S): C 175.900 175.900 175.632 0.268 RESID 20 (S): CA 55.800 55.800 57.533 -1.733 RESID 20 (S): CB 66.600 66.600 64.807 1.793 RESID 20 (S): H 8.850 8.850 8.470 0.380 RESID 21 (S): N 117.600 117.600 118.800 -1.200 RESID 21 (S): HA 3.880 3.880 4.074 -0.194 RESID 21 (S): C 176.200 176.200 176.362 -0.162 RESID 21 (S): CA 62.300 62.300 62.245 0.055 RESID 21 (S): CB 66.800 66.800 62.864 3.936 RESID 21 (S): H 9.100 9.100 8.784 0.316 RESID 22 (R): N 121.200 121.200 121.051 0.149 RESID 22 (R): HA 3.990 3.990 4.141 -0.151 RESID 22 (R): C 177.900 177.900 178.129 -0.229 RESID 22 (R): CA 58.700 58.700 58.978 -0.278 RESID 22 (R): CB 29.600 29.600 29.680 -0.080 RESID 22 (R): H 7.990 7.990 8.531 -0.541 RESID 23 (D): N 118.800 118.800 119.480 -0.680 RESID 23 (D): HA 4.390 4.390 4.583 -0.193 RESID 23 (D): C 179.200 179.200 178.779 0.421 RESID 23 (D): CA 57.300 57.300 57.037 0.263 RESID 23 (D): CB 41.000 41.000 40.641 0.359 RESID 23 (D): H 7.510 7.510 7.815 -0.305 RESID 24 (V): N 119.600 119.600 120.536 -0.936 RESID 24 (V): HA 3.370 3.370 3.952 -0.582 RESID 24 (V): C 177.500 177.500 178.312 -0.812 RESID 24 (V): CA 66.900 66.900 66.274 0.626 RESID 24 (V): CB 31.400 31.400 30.790 0.611 RESID 24 (V): H 7.470 7.470 8.204 -0.734 RESID 25 (E): N 121.300 121.300 120.462 0.838 RESID 25 (E): HA 3.570 3.570 4.076 -0.506 RESID 25 (E): C 178.400 178.400 179.297 -0.897 RESID 25 (E): CA 60.600 60.600 59.902 0.698 RESID 25 (E): CB 29.600 29.600 29.542 0.058 RESID 25 (E): H 8.610 8.610 8.164 0.446 RESID 26 (N): N 114.900 114.900 117.526 -2.626 RESID 26 (N): HA 4.310 4.310 4.523 -0.213 RESID 26 (N): C 177.400 177.400 177.740 -0.340 RESID 26 (N): CA 55.900 55.900 56.407 -0.507 RESID 26 (N): CB 37.900 37.900 38.739 -0.838 RESID 26 (N): H 8.230 8.230 8.150 0.080 RESID 27 (E): N 118.900 118.900 120.407 -1.507 RESID 27 (E): HA 4.140 4.140 4.054 0.086 RESID 27 (E): C 176.400 176.400 179.221 -2.821 RESID 27 (E): CA 57.400 57.400 59.202 -1.802 RESID 27 (E): CB 29.400 29.400 29.419 -0.019 RESID 27 (E): H 7.380 7.380 8.008 -0.628 RESID 28 (F): N 113.900 113.900 116.957 -3.057 RESID 28 (F): HA 4.550 4.550 4.693 -0.143 RESID 28 (F): C 176.300 176.300 177.353 -1.053 RESID 28 (F): CA 60.000 60.000 61.130 -1.130 RESID 28 (F): CB 40.800 40.800 39.284 1.516 RESID 28 (F): H 7.690 7.690 8.086 -0.396 RESID 29 (R): N 121.500 121.500 121.079 0.421 RESID 29 (R): HA 4.410 4.410 4.496 -0.086 RESID 29 (R): C 177.100 177.100 178.347 -1.247 RESID 29 (R): CA 58.200 58.200 58.286 -0.086 RESID 29 (R): CB 29.300 29.300 29.563 -0.263 RESID 29 (R): H 8.170 8.170 8.349 -0.179 RESID 30 (K): N 117.200 117.200 118.639 -1.439 RESID 30 (K): HA 3.830 3.830 4.096 -0.266 RESID 30 (K): C 177.100 177.100 178.379 -1.279 RESID 30 (K): CA 57.800 57.800 58.561 -0.761 RESID 30 (K): CB 31.100 31.100 31.784 -0.683 RESID 30 (K): H 7.630 7.630 7.857 -0.227 RESID 31 (Y): N 117.300 117.300 118.704 -1.404 RESID 31 (Y): HA 4.150 4.150 4.383 -0.233 RESID 31 (Y): C 174.400 174.400 176.585 -2.185 RESID 31 (Y): CA 59.900 59.900 60.282 -0.382 RESID 31 (Y): CB 37.900 37.900 39.165 -1.265 RESID 31 (Y): H 7.400 7.400 7.389 0.011 RESID 32 (G): N 104.200 104.200 103.716 0.484 RESID 32 (G): C 177.000 177.000 172.456 4.544 RESID 32 (G): CA 44.500 44.500 44.040 0.460 RESID 32 (G): H 7.260 7.260 7.729 -0.469 RESID 33 (N): N 115.300 115.300 120.014 -4.714 RESID 33 (N): HA 4.440 4.440 4.844 -0.404 RESID 33 (N): C 175.500 175.500 175.018 0.482 RESID 33 (N): CA 54.300 54.300 52.915 1.385 RESID 33 (N): CB 38.400 38.400 38.536 -0.136 RESID 33 (N): H 8.410 8.410 8.404 0.006 RESID 34 (I): N 126.800 126.800 124.495 2.305 RESID 34 (I): HA 3.790 3.790 4.216 -0.426 RESID 34 (I): C 175.600 175.600 175.294 0.306 RESID 34 (I): CA 61.300 61.300 61.302 -0.002 RESID 34 (I): CB 40.000 40.000 38.856 1.144 RESID 34 (I): H 8.100 8.100 8.101 -0.001 RESID 35 (L): N 127.400 127.400 128.436 -1.036 RESID 35 (L): HA 4.160 4.160 4.324 -0.164 RESID 35 (L): C 177.200 177.200 176.953 0.247 RESID 35 (L): CA 55.500 55.500 56.365 -0.865 RESID 35 (L): CB 42.700 42.700 42.462 0.238 RESID 35 (L): H 8.760 8.760 8.569 0.191 RESID 36 (K): N 116.900 116.900 118.011 -1.111 RESID 36 (K): HA 4.240 4.240 4.570 -0.330 RESID 36 (K): C 173.600 173.600 174.352 -0.752 RESID 36 (K): CA 55.900 55.900 55.357 0.543 RESID 36 (K): CB 36.600 36.600 34.581 2.019 RESID 36 (K): H 7.100 7.100 7.681 -0.581 RESID 37 (C): N 125.300 125.300 125.278 0.022 RESID 37 (C): HA 4.700 4.700 5.356 -0.656 RESID 37 (C): C 171.600 171.600 174.339 -2.739 RESID 37 (C): CA 57.900 57.900 58.169 -0.269 RESID 37 (C): CB 27.100 27.100 28.464 -1.364 RESID 37 (C): H 8.630 8.630 8.790 -0.160 RESID 38 (D): N 128.200 128.200 125.887 2.313 RESID 38 (D): HA 4.950 4.950 4.878 0.072 RESID 38 (D): C 174.300 174.300 174.457 -0.157 RESID 38 (D): CA 53.200 53.200 53.059 0.141 RESID 38 (D): CB 44.300 44.300 43.841 0.459 RESID 38 (D): H 8.420 8.420 8.572 -0.152 RESID 39 (V): N 123.600 123.600 123.094 0.506 RESID 39 (V): HA 4.300 4.300 4.567 -0.267 RESID 39 (V): C 175.000 175.000 175.294 -0.294 RESID 39 (V): CA 61.700 61.700 61.203 0.497 RESID 39 (V): CB 33.100 33.100 32.559 0.541 RESID 39 (V): H 8.420 8.420 8.467 -0.047 RESID 40 (K): N 128.900 128.900 127.752 1.148 RESID 40 (K): HA 4.320 4.320 4.660 -0.340 RESID 40 (K): C 173.700 173.700 175.038 -1.338 RESID 40 (K): CA 53.900 53.900 54.784 -0.884 RESID 40 (K): CB 35.500 35.500 35.358 0.143 RESID 40 (K): H 8.650 8.650 8.439 0.211 RESID 41 (K): N 117.800 117.800 122.940 -5.140 RESID 41 (K): HA 4.980 4.980 4.899 0.081 RESID 41 (K): C 177.800 177.800 175.850 1.950 RESID 41 (K): CA 54.600 54.600 54.546 0.054 RESID 41 (K): CB 35.000 35.000 34.401 0.599 RESID 41 (K): H 7.920 7.920 8.360 -0.440 RESID 42 (T): N 113.000 113.000 115.771 -2.771 RESID 42 (T): HA 4.680 4.680 4.739 -0.059 RESID 42 (T): C 176.900 176.900 176.421 0.479 RESID 42 (T): CA 60.200 60.200 60.686 -0.486 RESID 42 (T): CB 71.600 71.600 71.123 0.477 RESID 42 (T): H 8.640 8.640 8.328 0.312 RESID 43 (V): N 120.000 120.000 120.207 -0.207 RESID 43 (V): HA 3.920 3.920 4.071 -0.151 RESID 43 (V): C 177.000 177.000 176.563 0.437 RESID 43 (V): CA 64.700 64.700 64.559 0.141 RESID 43 (V): CB 31.800 31.800 31.683 0.117 RESID 43 (V): H 8.680 8.680 8.506 0.174 RESID 44 (S): N 113.500 113.500 115.098 -1.598 RESID 44 (S): HA 4.360 4.360 4.493 -0.133 RESID 44 (S): C 174.800 174.800 175.573 -0.773 RESID 44 (S): CA 58.400 58.400 57.858 0.542 RESID 44 (S): CB 63.500 63.500 62.971 0.529 RESID 44 (S): H 7.850 7.850 8.079 -0.229 RESID 45 (G): N 110.200 110.200 108.375 1.825 RESID 45 (G): C 173.500 173.500 173.469 0.031 RESID 45 (G): CA 45.300 45.300 45.219 0.080 RESID 45 (G): H 7.810 7.810 7.594 0.216 RESID 46 (A): N 123.700 123.700 122.621 1.079 RESID 46 (A): HA 4.390 4.390 4.325 0.065 RESID 46 (A): C 176.100 176.100 175.551 0.549 RESID 46 (A): CA 51.900 51.900 51.447 0.454 RESID 46 (A): CB 19.800 19.800 19.874 -0.074 RESID 46 (A): H 7.470 7.470 7.726 -0.256 RESID 47 (A): N 123.100 123.100 124.917 -1.817 RESID 47 (A): HA 5.200 5.200 4.270 0.930 RESID 47 (A): C 176.100 176.100 175.497 0.603 RESID 47 (A): CA 50.900 50.900 50.699 0.201 RESID 47 (A): CB 21.900 21.900 21.120 0.780 RESID 47 (A): H 8.350 8.350 8.078 0.272 RESID 48 (F): N 118.300 118.300 118.861 -0.561 RESID 48 (F): HA 5.030 5.030 5.373 -0.343 RESID 48 (F): C 171.600 171.600 174.237 -2.637 RESID 48 (F): CA 55.700 55.700 55.825 -0.125 RESID 48 (F): CB 41.200 41.200 43.083 -1.883 RESID 48 (F): H 8.550 8.550 8.255 0.295 RESID 49 (A): N 120.000 120.000 122.999 -2.999 RESID 49 (A): HA 5.330 5.330 4.712 0.618 RESID 49 (A): C 175.500 175.500 174.982 0.518 RESID 49 (A): CA 49.300 49.300 50.315 -1.015 RESID 49 (A): CB 23.700 23.700 22.108 1.592 RESID 49 (A): H 9.130 9.130 8.581 0.549 RESID 50 (F): N 115.900 115.900 123.256 -7.356 RESID 50 (F): HA 5.600 5.600 5.514 0.086 RESID 50 (F): C 176.000 176.000 173.423 2.577 RESID 50 (F): CA 56.500 56.500 54.524 1.976 RESID 50 (F): CB 42.200 42.200 42.806 -0.606 RESID 50 (F): H 8.100 8.100 8.029 0.071 RESID 51 (I): N 122.800 122.800 125.794 -2.994 RESID 51 (I): HA 4.450 4.450 4.313 0.137 RESID 51 (I): C 173.700 173.700 173.928 -0.228 RESID 51 (I): CA 60.200 60.200 59.494 0.706 RESID 51 (I): CB 40.700 40.700 39.271 1.429 RESID 51 (I): H 8.570 8.570 8.868 -0.298 RESID 52 (E): N 126.200 126.200 128.442 -2.242 RESID 52 (E): HA 4.770 4.770 4.987 -0.217 RESID 52 (E): C 175.300 175.300 175.031 0.269 RESID 52 (E): CA 54.700 54.700 54.047 0.653 RESID 52 (E): CB 31.500 31.500 31.458 0.042 RESID 52 (E): H 8.560 8.560 8.492 0.069 RESID 53 (F): N 125.500 125.500 124.282 1.218 RESID 53 (F): HA 4.800 4.800 5.191 -0.391 RESID 53 (F): C 175.400 175.400 176.501 -1.101 RESID 53 (F): CA 58.200 58.200 54.010 4.190 RESID 53 (F): CB 40.900 40.900 40.794 0.106 RESID 53 (F): H 8.790 8.790 8.309 0.481 RESID 54 (E): N 120.500 120.500 119.778 0.722 RESID 54 (E): HA 3.930 3.930 4.081 -0.151 RESID 54 (E): C 175.300 175.300 175.957 -0.657 RESID 54 (E): CA 59.100 59.100 59.056 0.044 RESID 54 (E): CB 30.800 30.800 29.768 1.032 RESID 54 (E): H 8.180 8.180 8.484 -0.304 RESID 55 (D): N 117.100 117.100 120.312 -3.212 RESID 55 (D): HA 4.920 4.920 4.826 0.094 RESID 55 (D): C 176.400 176.400 175.111 1.289 RESID 55 (D): CA 52.400 52.400 53.305 -0.905 RESID 55 (D): CB 44.400 44.400 42.062 2.338 RESID 55 (D): H 8.590 8.590 7.906 0.684 RESID 56 (A): N 128.700 128.700 126.606 2.094 RESID 56 (A): HA 3.830 3.830 3.693 0.137 RESID 56 (A): C 179.800 179.800 178.011 1.789 RESID 56 (A): CA 55.200 55.200 54.808 0.392 RESID 56 (A): CB 18.900 18.900 18.889 0.011 RESID 56 (A): H 8.820 8.820 8.311 0.509 RESID 57 (R): N 119.000 119.000 117.310 1.690 RESID 57 (R): HA 3.890 3.890 4.166 -0.276 RESID 57 (R): C 178.000 178.000 176.916 1.084 RESID 57 (R): CA 58.900 58.900 58.644 0.256 RESID 57 (R): CB 29.300 29.300 29.337 -0.037 RESID 57 (R): H 8.910 8.910 8.136 0.774 RESID 58 (D): N 120.700 120.700 119.432 1.268 RESID 58 (D): HA 4.090 4.090 4.487 -0.397 RESID 58 (D): C 176.700 176.700 177.885 -1.185 RESID 58 (D): CA 56.500 56.500 56.868 -0.368 RESID 58 (D): CB 39.900 39.900 40.693 -0.793 RESID 58 (D): H 7.090 7.090 8.195 -1.105 RESID 59 (A): N 119.600 119.600 122.021 -2.421 RESID 59 (A): HA 3.080 3.080 3.927 -0.847 RESID 59 (A): C 178.100 178.100 178.973 -0.873 RESID 59 (A): CA 54.300 54.300 54.435 -0.135 RESID 59 (A): CB 18.400 18.400 17.836 0.564 RESID 59 (A): H 6.520 6.520 7.976 -1.456 RESID 60 (A): N 117.700 117.700 121.288 -3.588 RESID 60 (A): HA 3.830 3.830 3.976 -0.146 RESID 60 (A): C 180.900 180.900 179.228 1.672 RESID 60 (A): CA 54.900 54.900 55.144 -0.244 RESID 60 (A): CB 17.700 17.700 18.164 -0.464 RESID 60 (A): H 7.410 7.410 7.919 -0.509 RESID 61 (D): N 119.900 119.900 119.338 0.562 RESID 61 (D): HA 4.210 4.210 4.218 -0.008 RESID 61 (D): C 176.700 176.700 178.205 -1.505 RESID 61 (D): CA 57.100 57.100 58.385 -1.285 RESID 61 (D): CB 40.100 40.100 40.364 -0.264 RESID 61 (D): H 7.610 7.610 8.054 -0.444 RESID 62 (A): N 122.100 122.100 122.090 0.010 RESID 62 (A): HA 2.420 2.420 3.303 -0.883 RESID 62 (A): C 179.300 179.300 179.271 0.029 RESID 62 (A): CA 54.600 54.600 54.344 0.256 RESID 62 (A): CB 19.100 19.100 17.930 1.170 RESID 62 (A): H 7.470 7.470 7.069 0.401 RESID 63 (I): N 116.900 116.900 118.227 -1.327 RESID 63 (I): HA 3.240 3.240 3.822 -0.582 RESID 63 (I): C 177.800 177.800 176.341 1.459 RESID 63 (I): CA 65.600 65.600 64.090 1.510 RESID 63 (I): CB 38.900 38.900 38.449 0.451 RESID 63 (I): H 7.620 7.620 7.826 -0.206 RESID 64 (K): N 117.500 117.500 116.178 1.322 RESID 64 (K): HA 3.900 3.900 4.151 -0.251 RESID 64 (K): C 178.900 178.900 179.493 -0.593 RESID 64 (K): CA 58.800 58.800 58.352 0.448 RESID 64 (K): CB 32.600 32.600 31.930 0.670 RESID 64 (K): H 7.510 7.510 7.883 -0.373 RESID 65 (E): N 113.700 113.700 120.993 -7.293 RESID 65 (E): HA 4.160 4.160 4.140 0.020 RESID 65 (E): C 178.300 178.300 178.047 0.253 RESID 65 (E): CA 58.300 58.300 58.803 -0.503 RESID 65 (E): CB 30.700 30.700 29.317 1.383 RESID 65 (E): H 7.900 7.900 8.017 -0.117 RESID 66 (K): N 114.500 114.500 118.202 -3.702 RESID 66 (K): HA 4.470 4.470 4.532 -0.062 RESID 66 (K): C 177.500 177.500 175.999 1.501 RESID 66 (K): CA 54.400 54.400 55.425 -1.026 RESID 66 (K): CB 33.000 33.000 32.450 0.550 RESID 66 (K): H 8.060 8.060 7.814 0.246 RESID 67 (D): N 118.800 118.800 120.428 -1.628 RESID 67 (D): HA 4.220 4.220 4.535 -0.315 RESID 67 (D): C 177.700 177.700 177.296 0.404 RESID 67 (D): CA 58.400 58.400 55.368 3.032 RESID 67 (D): CB 41.400 41.400 41.363 0.037 RESID 67 (D): H 7.750 7.750 7.509 0.241 RESID 68 (G): N 115.800 115.800 108.479 7.321 RESID 68 (G): C 173.800 173.800 174.818 -1.018 RESID 68 (G): CA 45.900 45.900 44.600 1.300 RESID 68 (G): H 8.510 8.510 8.673 -0.163 RESID 69 (C): N 119.200 119.200 118.438 0.762 RESID 69 (C): HA 4.160 4.160 4.613 -0.453 RESID 69 (C): C 172.600 172.600 175.041 -2.441 RESID 69 (C): CA 58.000 58.000 58.715 -0.715 RESID 69 (C): CB 28.700 28.700 27.888 0.812 RESID 69 (C): H 7.890 7.890 8.190 -0.300 RESID 70 (D): N 122.300 122.300 125.040 -2.740 RESID 70 (D): HA 4.830 4.830 5.002 -0.172 RESID 70 (D): C 176.400 176.400 174.573 1.827 RESID 70 (D): CA 54.700 54.700 53.590 1.110 RESID 70 (D): CB 42.700 42.700 44.766 -2.066 RESID 70 (D): H 8.400 8.400 7.773 0.627 RESID 71 (F): N 127.800 127.800 119.220 8.580 RESID 71 (F): HA 4.600 4.600 4.811 -0.211 RESID 71 (F): C 173.600 173.600 174.982 -1.382 RESID 71 (F): CA 56.800 56.800 56.606 0.194 RESID 71 (F): CB 40.700 40.700 41.759 -1.059 RESID 71 (F): H 9.430 9.430 8.106 1.324 RESID 72 (E): N 123.600 123.600 124.997 -1.397 RESID 72 (E): HA 3.540 3.540 4.104 -0.564 RESID 72 (E): C 175.500 175.500 176.283 -0.783 RESID 72 (E): CA 56.700 56.700 56.626 0.074 RESID 72 (E): CB 27.300 27.300 28.557 -1.257 RESID 72 (E): H 8.930 8.930 9.387 -0.457 RESID 73 (G): N 105.100 105.100 106.644 -1.544 RESID 73 (G): C 174.100 174.100 174.155 -0.055 RESID 73 (G): CA 45.600 45.600 45.059 0.541 RESID 73 (G): H 8.340 8.340 8.726 -0.386 RESID 74 (N): N 121.000 121.000 118.764 2.236 RESID 74 (N): HA 4.760 4.760 4.848 -0.088 RESID 74 (N): C 174.000 174.000 173.392 0.608 RESID 74 (N): CA 50.900 50.900 52.493 -1.593 RESID 74 (N): CB 39.700 39.700 40.375 -0.675 RESID 74 (N): H 7.740 7.740 7.894 -0.154 RESID 75 (K): N 121.300 121.300 123.549 -2.249 RESID 75 (K): HA 4.470 4.470 4.381 0.089 RESID 75 (K): C 176.900 176.900 175.399 1.501 RESID 75 (K): CA 55.300 55.300 56.042 -0.742 RESID 75 (K): CB 31.900 31.900 32.237 -0.337 RESID 75 (K): H 8.410 8.410 8.538 -0.128 RESID 76 (L): N 127.500 127.500 125.495 2.005 RESID 76 (L): HA 4.430 4.430 4.568 -0.138 RESID 76 (L): C 177.600 177.600 174.303 3.297 RESID 76 (L): CA 55.300 55.300 54.923 0.377 RESID 76 (L): CB 43.100 43.100 44.245 -1.145 RESID 76 (L): H 8.950 8.950 8.743 0.207 RESID 77 (R): N 122.600 122.600 123.277 -0.677 RESID 77 (R): HA 4.900 4.900 4.761 0.139 RESID 77 (R): C 174.700 174.700 174.035 0.665 RESID 77 (R): CA 54.000 54.000 54.945 -0.945 RESID 77 (R): CB 32.300 32.300 30.579 1.721 RESID 77 (R): H 7.530 7.530 8.342 -0.812 RESID 78 (V): N 127.400 127.400 125.706 1.694 RESID 78 (V): HA 5.280 5.280 4.395 0.885 RESID 78 (V): C 174.200 174.200 173.963 0.237 RESID 78 (V): CA 61.200 61.200 61.381 -0.181 RESID 78 (V): CB 33.400 33.400 33.258 0.142 RESID 78 (V): H 9.530 9.530 8.493 1.037 RESID 79 (E): N 121.500 121.500 127.003 -5.503 RESID 79 (E): HA 4.710 4.710 4.725 -0.015 RESID 79 (E): C 174.600 174.600 174.213 0.387 RESID 79 (E): CA 53.900 53.900 54.907 -1.007 RESID 79 (E): CB 34.400 34.400 33.864 0.537 RESID 79 (E): H 8.960 8.960 8.649 0.311 RESID 80 (V): N 120.800 120.800 121.903 -1.103 RESID 80 (V): HA 4.370 4.370 4.193 0.177 RESID 80 (V): CA 61.000 61.000 59.308 1.692 RESID 80 (V): CB 32.100 32.100 31.407 0.693 RESID 80 (V): H 8.390 8.390 8.476 -0.086 RESID 81 (P): HA 4.260 4.260 4.469 -0.209 RESID 81 (P): C 176.100 176.100 176.004 0.096 RESID 81 (P): CA 63.100 63.100 63.972 -0.872 RESID 81 (P): CB 32.100 32.100 31.891 0.209 RESID 82 (F): N 121.100 121.100 117.311 3.789 RESID 82 (F): HA 4.290 4.290 4.609 -0.319 RESID 82 (F): C 175.300 175.300 175.092 0.208 RESID 82 (F): CA 58.100 58.100 56.524 1.576 RESID 82 (F): CB 39.400 39.400 38.851 0.549 RESID 82 (F): H 8.100 8.100 7.257 0.843 RESID 83 (N): N 120.500 120.500 118.443 2.057 RESID 83 (N): HA 4.440 4.440 4.397 0.043 RESID 83 (N): C 174.100 174.100 174.717 -0.617 RESID 83 (N): CA 52.700 52.700 53.360 -0.660 RESID 83 (N): CB 38.700 38.700 38.127 0.573 RESID 83 (N): H 8.070 8.070 8.101 -0.031 RESID 84 (A): N 124.200 124.200 121.235 2.965 RESID 84 (A): HA 4.080 4.080 4.157 -0.077 RESID 84 (A): C 177.100 177.100 176.446 0.654 RESID 84 (A): CA 52.400 52.400 53.482 -1.082 RESID 84 (A): CB 19.100 19.100 18.882 0.218 RESID 84 (A): H 7.940 7.940 8.498 -0.558 RESID 85 (R): N 119.900 119.900 123.659 -3.759 RESID 85 (R): HA 4.150 4.150 4.464 -0.314 RESID 85 (R): C 175.200 175.200 174.773 0.427 RESID 85 (R): CA 56.000 56.000 55.666 0.334 RESID 85 (R): CB 30.800 30.800 29.426 1.374 RESID 85 (R): H 8.010 8.010 8.511 -0.501 N HA C CA CB H RESID 1 (M): 1.579 -0.411 -1.739 0.831 -0.720 0.162 RESID 2 (V): 6.073 0.463 -1.392 -2.186 1.637 -0.513 RESID 3 (I): 9.758 0.318 -0.184 -3.103 1.970 0.034 RESID 4 (R): 5.920 -0.283 0.850 0.285 0.032 0.227 RESID 5 (E): 2.414 -0.017 1.257 -0.464 0.502 0.247 RESID 6 (S): -1.241 -0.307 1.788 0.998 -0.643 0.117 RESID 7 (V): -1.133 -0.247 0.559 0.025 -0.553 -0.244 RESID 8 (S): -4.848 -0.479 -1.229 0.143 -0.019 -0.118 RESID 9 (R): -0.486 0.328 0.432 -0.034 -0.329 -1.115 RESID 10 (I): -5.288 0.532 -1.315 -1.063 -0.823 0.614 RESID 11 (Y): -5.321 0.640 -0.421 -1.215 0.654 0.300 RESID 12 (V): -1.587 -0.076 -0.827 -0.850 -0.074 0.387 RESID 13 (G): -0.535 ----- -0.713 0.272 ----- 1.094 RESID 14 (N): -1.175 0.121 0.975 -0.832 0.221 0.239 RESID 15 (L): -5.022 0.479 ----- 1.890 -1.543 -0.319 RESID 16 (P): ----- -0.697 -5.396 0.119 -0.502 ----- RESID 17 (S): -4.755 0.361 -1.203 -2.368 1.568 -0.234 RESID 18 (H): 0.305 0.299 0.392 -2.386 -0.025 -0.126 RESID 19 (V): -3.001 0.044 -1.829 0.680 0.771 -0.987 RESID 20 (S): -3.486 0.053 0.268 -1.733 1.793 0.380 RESID 21 (S): -1.200 -0.194 -0.162 0.055 3.936 0.316 RESID 22 (R): 0.149 -0.151 -0.229 -0.278 -0.080 -0.541 RESID 23 (D): -0.680 -0.193 0.421 0.263 0.359 -0.305 RESID 24 (V): -0.936 -0.582 -0.812 0.626 0.611 -0.734 RESID 25 (E): 0.838 -0.506 -0.897 0.698 0.058 0.446 RESID 26 (N): -2.626 -0.213 -0.340 -0.507 -0.838 0.080 RESID 27 (E): -1.507 0.086 -2.821 -1.802 -0.019 -0.628 RESID 28 (F): -3.057 -0.143 -1.053 -1.130 1.516 -0.396 RESID 29 (R): 0.421 -0.086 -1.247 -0.086 -0.263 -0.179 RESID 30 (K): -1.439 -0.266 -1.279 -0.761 -0.683 -0.227 RESID 31 (Y): -1.404 -0.233 -2.185 -0.382 -1.265 0.011 RESID 32 (G): 0.484 ----- 4.544 0.460 ----- -0.469 RESID 33 (N): -4.714 -0.404 0.482 1.385 -0.136 0.006 RESID 34 (I): 2.305 -0.426 0.306 -0.002 1.144 -0.001 RESID 35 (L): -1.036 -0.164 0.247 -0.865 0.238 0.191 RESID 36 (K): -1.111 -0.330 -0.752 0.543 2.019 -0.581 RESID 37 (C): 0.022 -0.656 -2.739 -0.269 -1.364 -0.160 RESID 38 (D): 2.313 0.072 -0.157 0.141 0.459 -0.152 RESID 39 (V): 0.506 -0.267 -0.294 0.497 0.541 -0.047 RESID 40 (K): 1.148 -0.340 -1.338 -0.884 0.143 0.211 RESID 41 (K): -5.140 0.081 1.950 0.054 0.599 -0.440 RESID 42 (T): -2.771 -0.059 0.479 -0.486 0.477 0.312 RESID 43 (V): -0.207 -0.151 0.437 0.141 0.117 0.174 RESID 44 (S): -1.598 -0.133 -0.773 0.542 0.529 -0.229 RESID 45 (G): 1.825 ----- 0.031 0.080 ----- 0.216 RESID 46 (A): 1.079 0.065 0.549 0.454 -0.074 -0.256 RESID 47 (A): -1.817 0.930 0.603 0.201 0.780 0.272 RESID 48 (F): -0.561 -0.343 -2.637 -0.125 -1.883 0.295 RESID 49 (A): -2.999 0.618 0.518 -1.015 1.592 0.549 RESID 50 (F): -7.356 0.086 2.577 1.976 -0.606 0.071 RESID 51 (I): -2.994 0.137 -0.228 0.706 1.429 -0.298 RESID 52 (E): -2.242 -0.217 0.269 0.653 0.042 0.069 RESID 53 (F): 1.218 -0.391 -1.101 4.190 0.106 0.481 RESID 54 (E): 0.722 -0.151 -0.657 0.044 1.032 -0.304 RESID 55 (D): -3.212 0.094 1.289 -0.905 2.338 0.684 RESID 56 (A): 2.094 0.137 1.789 0.392 0.011 0.509 RESID 57 (R): 1.690 -0.276 1.084 0.256 -0.037 0.774 RESID 58 (D): 1.268 -0.397 -1.185 -0.368 -0.793 -1.105 RESID 59 (A): -2.421 -0.847 -0.873 -0.135 0.564 -1.456 RESID 60 (A): -3.588 -0.146 1.672 -0.244 -0.464 -0.509 RESID 61 (D): 0.562 -0.008 -1.505 -1.285 -0.264 -0.444 RESID 62 (A): 0.010 -0.883 0.029 0.256 1.170 0.401 RESID 63 (I): -1.327 -0.582 1.459 1.510 0.451 -0.206 RESID 64 (K): 1.322 -0.251 -0.593 0.448 0.670 -0.373 RESID 65 (E): -7.293 0.020 0.253 -0.503 1.383 -0.117 RESID 66 (K): -3.702 -0.062 1.501 -1.026 0.550 0.246 RESID 67 (D): -1.628 -0.315 0.404 3.032 0.037 0.241 RESID 68 (G): 7.321 ----- -1.018 1.300 ----- -0.163 RESID 69 (C): 0.762 -0.453 -2.441 -0.715 0.812 -0.300 RESID 70 (D): -2.740 -0.172 1.827 1.110 -2.066 0.627 RESID 71 (F): 8.580 -0.211 -1.382 0.194 -1.059 1.324 RESID 72 (E): -1.397 -0.564 -0.783 0.074 -1.257 -0.457 RESID 73 (G): -1.544 ----- -0.055 0.541 ----- -0.386 RESID 74 (N): 2.236 -0.088 0.608 -1.593 -0.675 -0.154 RESID 75 (K): -2.249 0.089 1.501 -0.742 -0.337 -0.128 RESID 76 (L): 2.005 -0.138 3.297 0.377 -1.145 0.207 RESID 77 (R): -0.677 0.139 0.665 -0.945 1.721 -0.812 RESID 78 (V): 1.694 0.885 0.237 -0.181 0.142 1.037 RESID 79 (E): -5.503 -0.015 0.387 -1.007 0.537 0.311 RESID 80 (V): -1.103 0.177 ----- 1.692 0.693 -0.086 RESID 81 (P): ----- -0.209 0.096 -0.872 0.209 ----- RESID 82 (F): 3.789 -0.319 0.208 1.576 0.549 0.843 RESID 83 (N): 2.057 0.043 -0.617 -0.660 0.573 -0.031 RESID 84 (A): 2.965 -0.077 0.654 -1.082 0.218 -0.558 RESID 85 (R): -3.759 -0.314 0.427 0.334 1.374 -0.501 DATA CS_STAT_INFO N RMS: 3.219 ppm Count: 83 Average Difference: 0.602 +/- 3.181 ppm DATA CS_STAT_INFO HA RMS: 0.372 ppm Count: 91 Average Difference: 0.080 +/- 0.366 ppm DATA CS_STAT_INFO C RMS: 1.414 ppm Count: 84 Average Difference: 0.105 +/- 1.419 ppm DATA CS_STAT_INFO CA RMS: 1.120 ppm Count: 86 Average Difference: 0.071 +/- 1.124 ppm DATA CS_STAT_INFO CB RMS: 1.025 ppm Count: 81 Average Difference: -0.252 +/- 1.000 ppm DATA CS_STAT_INFO HN RMS: 0.494 ppm Count: 83 Average Difference: 0.032 +/- 0.496 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 0 (H): HA 4.590 4.590 4.809 -0.219 RESID 0 (H): C 174.000 174.000 173.348 0.652 RESID 0 (H): CA 55.300 55.300 56.132 -0.832 RESID 0 (H): CB 29.300 29.300 30.350 -1.050 RESID 1 (M): N 122.300 122.300 124.339 -2.039 RESID 1 (M): HA 4.340 4.340 4.521 -0.181 RESID 1 (M): C 175.600 175.600 174.050 1.550 RESID 1 (M): CA 55.600 55.600 54.993 0.607 RESID 1 (M): CB 32.800 32.800 36.890 -4.090 RESID 1 (M): H 8.320 8.320 8.213 0.107 RESID 2 (V): N 123.700 123.700 121.514 2.186 RESID 2 (V): HA 3.960 3.960 4.315 -0.355 RESID 2 (V): C 175.600 175.600 175.031 0.569 RESID 2 (V): CA 62.300 62.300 62.400 -0.100 RESID 2 (V): CB 32.800 32.800 31.569 1.231 RESID 2 (V): H 8.220 8.220 8.610 -0.390 RESID 3 (I): N 125.800 125.800 121.854 3.946 RESID 3 (I): HA 4.050 4.050 4.442 -0.392 RESID 3 (I): C 175.800 175.800 175.600 0.200 RESID 3 (I): CA 60.700 60.700 61.609 -0.909 RESID 3 (I): CB 38.300 38.300 38.325 -0.025 RESID 3 (I): H 8.250 8.250 8.267 -0.017 RESID 4 (R): N 126.200 126.200 122.521 3.679 RESID 4 (R): HA 4.180 4.180 4.595 -0.415 RESID 4 (R): C 175.900 175.900 174.513 1.387 RESID 4 (R): CA 56.000 56.000 55.633 0.367 RESID 4 (R): CB 30.700 30.700 32.803 -2.103 RESID 4 (R): H 8.380 8.380 8.031 0.349 RESID 5 (E): N 122.400 122.400 120.843 1.557 RESID 5 (E): HA 4.140 4.140 4.618 -0.478 RESID 5 (E): C 176.100 176.100 174.767 1.333 RESID 5 (E): CA 56.600 56.600 56.790 -0.190 RESID 5 (E): CB 30.300 30.300 31.079 -0.779 RESID 5 (E): H 8.410 8.410 8.538 -0.128 RESID 6 (S): N 116.900 116.900 117.871 -0.971 RESID 6 (S): HA 4.350 4.350 4.671 -0.321 RESID 6 (S): C 174.300 174.300 172.533 1.767 RESID 6 (S): CA 58.200 58.200 57.765 0.435 RESID 6 (S): CB 63.800 63.800 63.985 -0.185 RESID 6 (S): H 8.350 8.350 8.541 -0.191 RESID 7 (V): N 119.700 119.700 120.324 -0.624 RESID 7 (V): HA 4.300 4.300 4.580 -0.280 RESID 7 (V): C 175.500 175.500 174.831 0.669 RESID 7 (V): CA 61.700 61.700 60.519 1.181 RESID 7 (V): CB 32.800 32.800 33.704 -0.904 RESID 7 (V): H 7.960 7.960 8.150 -0.190 RESID 8 (S): N 117.700 117.700 120.805 -3.105 RESID 8 (S): HA 4.240 4.240 4.606 -0.366 RESID 8 (S): C 172.500 172.500 173.662 -1.162 RESID 8 (S): CA 58.500 58.500 58.022 0.478 RESID 8 (S): CB 63.600 63.600 63.969 -0.370 RESID 8 (S): H 8.470 8.470 8.383 0.087 RESID 9 (R): N 123.200 123.200 123.878 -0.678 RESID 9 (R): HA 5.500 5.500 4.932 0.568 RESID 9 (R): C 175.000 175.000 175.359 -0.359 RESID 9 (R): CA 54.300 54.300 54.873 -0.573 RESID 9 (R): CB 33.400 33.400 33.504 -0.104 RESID 9 (R): H 7.500 7.500 8.620 -1.120 RESID 10 (I): N 114.600 114.600 118.730 -4.130 RESID 10 (I): HA 4.900 4.900 4.144 0.756 RESID 10 (I): C 173.000 173.000 173.891 -0.891 RESID 10 (I): CA 59.000 59.000 60.465 -1.465 RESID 10 (I): CB 40.900 40.900 41.934 -1.034 RESID 10 (I): H 8.910 8.910 7.932 0.978 RESID 11 (Y): N 123.600 123.600 128.368 -4.768 RESID 11 (Y): HA 4.940 4.940 4.790 0.150 RESID 11 (Y): C 173.000 173.000 173.579 -0.579 RESID 11 (Y): CA 55.900 55.900 57.051 -1.151 RESID 11 (Y): CB 40.900 40.900 41.023 -0.123 RESID 11 (Y): H 9.000 9.000 8.787 0.213 RESID 12 (V): N 126.400 126.400 129.170 -2.770 RESID 12 (V): HA 4.560 4.560 4.935 -0.375 RESID 12 (V): C 174.100 174.100 173.829 0.271 RESID 12 (V): CA 60.200 60.200 59.956 0.243 RESID 12 (V): CB 33.400 33.400 34.318 -0.918 RESID 12 (V): H 8.390 8.390 8.440 -0.050 RESID 13 (G): N 112.700 112.700 114.728 -2.028 RESID 13 (G): C 173.100 173.100 173.315 -0.215 RESID 13 (G): CA 43.300 43.300 43.302 -0.002 RESID 13 (G): H 9.570 9.570 8.411 1.159 RESID 14 (N): N 114.100 114.100 115.377 -1.277 RESID 14 (N): HA 4.270 4.270 4.247 0.023 RESID 14 (N): C 175.800 175.800 175.006 0.794 RESID 14 (N): CA 53.600 53.600 54.687 -1.087 RESID 14 (N): CB 37.700 37.700 37.510 0.190 RESID 14 (N): H 8.730 8.730 8.474 0.256 RESID 15 (L): N 116.000 116.000 115.239 0.761 RESID 15 (L): HA 4.990 4.990 4.840 0.150 RESID 15 (L): CA 55.600 55.600 53.216 2.384 RESID 15 (L): CB 41.600 41.600 41.828 -0.228 RESID 15 (L): H 7.240 7.240 7.518 -0.278 RESID 16 (P): HA 4.070 4.070 4.727 -0.657 RESID 16 (P): C 171.500 171.500 176.927 -5.427 RESID 16 (P): CA 62.500 62.500 62.368 0.132 RESID 16 (P): CB 32.000 32.000 32.704 -0.704 RESID 17 (S): N 115.200 115.200 116.523 -1.323 RESID 17 (S): HA 4.310 4.310 4.066 0.244 RESID 17 (S): C 174.200 174.200 173.952 0.248 RESID 17 (S): CA 58.200 58.200 59.383 -1.183 RESID 17 (S): CB 63.900 63.900 62.475 1.425 RESID 17 (S): H 8.400 8.400 8.737 -0.337 RESID 18 (H): N 120.600 120.600 119.961 0.639 RESID 18 (H): HA 4.550 4.550 4.587 -0.037 RESID 18 (H): C 175.100 175.100 175.130 -0.030 RESID 18 (H): CA 55.500 55.500 57.247 -1.747 RESID 18 (H): CB 29.300 29.300 30.850 -1.550 RESID 18 (H): H 8.510 8.510 8.307 0.203 RESID 19 (V): N 116.400 116.400 118.535 -2.135 RESID 19 (V): HA 4.260 4.260 4.388 -0.128 RESID 19 (V): C 174.000 174.000 175.291 -1.291 RESID 19 (V): CA 61.900 61.900 62.322 -0.422 RESID 19 (V): CB 32.600 32.600 32.453 0.147 RESID 19 (V): H 6.830 6.830 8.013 -1.183 RESID 20 (S): N 119.000 119.000 123.196 -4.196 RESID 20 (S): HA 4.710 4.710 4.702 0.009 RESID 20 (S): C 175.900 175.900 175.997 -0.097 RESID 20 (S): CA 55.800 55.800 57.516 -1.716 RESID 20 (S): CB 66.600 66.600 64.679 1.921 RESID 20 (S): H 8.850 8.850 8.435 0.415 RESID 21 (S): N 117.600 117.600 118.641 -1.041 RESID 21 (S): HA 3.880 3.880 4.030 -0.150 RESID 21 (S): C 176.200 176.200 176.579 -0.379 RESID 21 (S): CA 62.300 62.300 62.089 0.211 RESID 21 (S): CB 66.800 66.800 63.225 3.575 RESID 21 (S): H 9.100 9.100 8.990 0.110 RESID 22 (R): N 121.200 121.200 120.076 1.124 RESID 22 (R): HA 3.990 3.990 4.133 -0.143 RESID 22 (R): C 177.900 177.900 177.924 -0.024 RESID 22 (R): CA 58.700 58.700 59.111 -0.411 RESID 22 (R): CB 29.600 29.600 29.320 0.280 RESID 22 (R): H 7.990 7.990 8.626 -0.636 RESID 23 (D): N 118.800 118.800 119.746 -0.946 RESID 23 (D): HA 4.390 4.390 4.517 -0.127 RESID 23 (D): C 179.200 179.200 178.868 0.332 RESID 23 (D): CA 57.300 57.300 57.087 0.213 RESID 23 (D): CB 41.000 41.000 40.499 0.501 RESID 23 (D): H 7.510 7.510 7.926 -0.415 RESID 24 (V): N 119.600 119.600 119.840 -0.240 RESID 24 (V): HA 3.370 3.370 4.043 -0.673 RESID 24 (V): C 177.500 177.500 178.544 -1.044 RESID 24 (V): CA 66.900 66.900 65.813 1.087 RESID 24 (V): CB 31.400 31.400 30.754 0.646 RESID 24 (V): H 7.470 7.470 8.004 -0.534 RESID 25 (E): N 121.300 121.300 120.805 0.495 RESID 25 (E): HA 3.570 3.570 4.029 -0.459 RESID 25 (E): C 178.400 178.400 179.078 -0.678 RESID 25 (E): CA 60.600 60.600 59.810 0.790 RESID 25 (E): CB 29.600 29.600 29.768 -0.168 RESID 25 (E): H 8.610 8.610 8.248 0.362 RESID 26 (N): N 114.900 114.900 117.516 -2.616 RESID 26 (N): HA 4.310 4.310 4.531 -0.221 RESID 26 (N): C 177.400 177.400 177.755 -0.355 RESID 26 (N): CA 55.900 55.900 56.219 -0.319 RESID 26 (N): CB 37.900 37.900 38.526 -0.626 RESID 26 (N): H 8.230 8.230 8.159 0.071 RESID 27 (E): N 118.900 118.900 119.961 -1.061 RESID 27 (E): HA 4.140 4.140 4.088 0.052 RESID 27 (E): C 176.400 176.400 179.341 -2.941 RESID 27 (E): CA 57.400 57.400 59.134 -1.734 RESID 27 (E): CB 29.400 29.400 29.721 -0.321 RESID 27 (E): H 7.380 7.380 8.019 -0.639 RESID 28 (F): N 113.900 113.900 118.302 -4.402 RESID 28 (F): HA 4.550 4.550 4.559 -0.009 RESID 28 (F): C 176.300 176.300 176.881 -0.581 RESID 28 (F): CA 60.000 60.000 61.087 -1.087 RESID 28 (F): CB 40.800 40.800 39.625 1.175 RESID 28 (F): H 7.690 7.690 7.951 -0.261 RESID 29 (R): N 121.500 121.500 121.354 0.146 RESID 29 (R): HA 4.410 4.410 4.147 0.263 RESID 29 (R): C 177.100 177.100 178.165 -1.065 RESID 29 (R): CA 58.200 58.200 58.949 -0.749 RESID 29 (R): CB 29.300 29.300 29.842 -0.542 RESID 29 (R): H 8.170 8.170 8.149 0.021 RESID 30 (K): N 117.200 117.200 119.691 -2.491 RESID 30 (K): HA 3.830 3.830 3.890 -0.060 RESID 30 (K): C 177.100 177.100 178.598 -1.498 RESID 30 (K): CA 57.800 57.800 58.306 -0.506 RESID 30 (K): CB 31.100 31.100 31.512 -0.412 RESID 30 (K): H 7.630 7.630 7.873 -0.243 RESID 31 (Y): N 117.300 117.300 116.801 0.499 RESID 31 (Y): HA 4.150 4.150 4.263 -0.113 RESID 31 (Y): C 174.400 174.400 176.497 -2.097 RESID 31 (Y): CA 59.900 59.900 59.867 0.034 RESID 31 (Y): CB 37.900 37.900 39.290 -1.390 RESID 31 (Y): H 7.400 7.400 7.204 0.196 RESID 32 (G): N 104.200 104.200 103.539 0.661 RESID 32 (G): C 177.000 177.000 171.872 5.128 RESID 32 (G): CA 44.500 44.500 43.579 0.921 RESID 32 (G): H 7.260 7.260 7.566 -0.306 RESID 33 (N): N 115.300 115.300 120.309 -5.009 RESID 33 (N): HA 4.440 4.440 4.634 -0.194 RESID 33 (N): C 175.500 175.500 175.159 0.341 RESID 33 (N): CA 54.300 54.300 53.304 0.996 RESID 33 (N): CB 38.400 38.400 38.375 0.025 RESID 33 (N): H 8.410 8.410 8.641 -0.231 RESID 34 (I): N 126.800 126.800 125.433 1.367 RESID 34 (I): HA 3.790 3.790 4.662 -0.872 RESID 34 (I): C 175.600 175.600 175.338 0.262 RESID 34 (I): CA 61.300 61.300 61.837 -0.536 RESID 34 (I): CB 40.000 40.000 38.520 1.480 RESID 34 (I): H 8.100 8.100 8.223 -0.123 RESID 35 (L): N 127.400 127.400 129.052 -1.652 RESID 35 (L): HA 4.160 4.160 4.557 -0.397 RESID 35 (L): C 177.200 177.200 176.121 1.079 RESID 35 (L): CA 55.500 55.500 55.624 -0.124 RESID 35 (L): CB 42.700 42.700 43.583 -0.883 RESID 35 (L): H 8.760 8.760 8.891 -0.131 RESID 36 (K): N 116.900 116.900 119.553 -2.653 RESID 36 (K): HA 4.240 4.240 4.607 -0.367 RESID 36 (K): C 173.600 173.600 174.188 -0.588 RESID 36 (K): CA 55.900 55.900 56.179 -0.279 RESID 36 (K): CB 36.600 36.600 36.103 0.497 RESID 36 (K): H 7.100 7.100 7.764 -0.664 RESID 37 (C): N 125.300 125.300 124.332 0.968 RESID 37 (C): HA 4.700 4.700 5.321 -0.621 RESID 37 (C): C 171.600 171.600 173.363 -1.763 RESID 37 (C): CA 57.900 57.900 57.726 0.174 RESID 37 (C): CB 27.100 27.100 29.987 -2.887 RESID 37 (C): H 8.630 8.630 8.807 -0.177 RESID 38 (D): N 128.200 128.200 126.778 1.422 RESID 38 (D): HA 4.950 4.950 4.945 0.005 RESID 38 (D): C 174.300 174.300 174.157 0.143 RESID 38 (D): CA 53.200 53.200 53.202 -0.002 RESID 38 (D): CB 44.300 44.300 44.744 -0.444 RESID 38 (D): H 8.420 8.420 8.806 -0.386 RESID 39 (V): N 123.600 123.600 123.941 -0.341 RESID 39 (V): HA 4.300 4.300 4.410 -0.110 RESID 39 (V): C 175.000 175.000 174.226 0.774 RESID 39 (V): CA 61.700 61.700 60.715 0.985 RESID 39 (V): CB 33.100 33.100 33.315 -0.215 RESID 39 (V): H 8.420 8.420 8.448 -0.028 RESID 40 (K): N 128.900 128.900 128.715 0.185 RESID 40 (K): HA 4.320 4.320 4.737 -0.417 RESID 40 (K): C 173.700 173.700 174.806 -1.106 RESID 40 (K): CA 53.900 53.900 54.893 -0.993 RESID 40 (K): CB 35.500 35.500 35.751 -0.251 RESID 40 (K): H 8.650 8.650 8.231 0.419 RESID 41 (K): N 117.800 117.800 122.208 -4.408 RESID 41 (K): HA 4.980 4.980 4.676 0.304 RESID 41 (K): C 177.800 177.800 175.646 2.154 RESID 41 (K): CA 54.600 54.600 54.641 -0.041 RESID 41 (K): CB 35.000 35.000 34.096 0.904 RESID 41 (K): H 7.920 7.920 8.328 -0.408 RESID 42 (T): N 113.000 113.000 115.601 -2.601 RESID 42 (T): HA 4.680 4.680 4.703 -0.023 RESID 42 (T): C 176.900 176.900 176.261 0.639 RESID 42 (T): CA 60.200 60.200 60.766 -0.566 RESID 42 (T): CB 71.600 71.600 71.048 0.552 RESID 42 (T): H 8.640 8.640 8.251 0.389 RESID 43 (V): N 120.000 120.000 120.141 -0.141 RESID 43 (V): HA 3.920 3.920 4.120 -0.200 RESID 43 (V): C 177.000 177.000 176.585 0.415 RESID 43 (V): CA 64.700 64.700 64.422 0.278 RESID 43 (V): CB 31.800 31.800 31.622 0.178 RESID 43 (V): H 8.680 8.680 8.479 0.201 RESID 44 (S): N 113.500 113.500 115.413 -1.913 RESID 44 (S): HA 4.360 4.360 4.513 -0.153 RESID 44 (S): C 174.800 174.800 175.552 -0.752 RESID 44 (S): CA 58.400 58.400 57.833 0.567 RESID 44 (S): CB 63.500 63.500 63.093 0.407 RESID 44 (S): H 7.850 7.850 8.174 -0.324 RESID 45 (G): N 110.200 110.200 108.319 1.881 RESID 45 (G): C 173.500 173.500 173.397 0.103 RESID 45 (G): CA 45.300 45.300 45.221 0.079 RESID 45 (G): H 7.810 7.810 7.619 0.191 RESID 46 (A): N 123.700 123.700 122.760 0.940 RESID 46 (A): HA 4.390 4.390 4.384 0.006 RESID 46 (A): C 176.100 176.100 175.226 0.874 RESID 46 (A): CA 51.900 51.900 51.397 0.503 RESID 46 (A): CB 19.800 19.800 19.873 -0.074 RESID 46 (A): H 7.470 7.470 7.778 -0.308 RESID 47 (A): N 123.100 123.100 125.223 -2.123 RESID 47 (A): HA 5.200 5.200 4.196 1.004 RESID 47 (A): C 176.100 176.100 175.245 0.855 RESID 47 (A): CA 50.900 50.900 50.585 0.315 RESID 47 (A): CB 21.900 21.900 21.503 0.397 RESID 47 (A): H 8.350 8.350 8.077 0.273 RESID 48 (F): N 118.300 118.300 119.110 -0.810 RESID 48 (F): HA 5.030 5.030 5.228 -0.198 RESID 48 (F): C 171.600 171.600 174.153 -2.553 RESID 48 (F): CA 55.700 55.700 56.036 -0.336 RESID 48 (F): CB 41.200 41.200 43.347 -2.147 RESID 48 (F): H 8.550 8.550 8.209 0.341 RESID 49 (A): N 120.000 120.000 122.282 -2.282 RESID 49 (A): HA 5.330 5.330 4.821 0.509 RESID 49 (A): C 175.500 175.500 174.801 0.699 RESID 49 (A): CA 49.300 49.300 50.254 -0.954 RESID 49 (A): CB 23.700 23.700 22.606 1.094 RESID 49 (A): H 9.130 9.130 8.909 0.221 RESID 50 (F): N 115.900 115.900 122.781 -6.881 RESID 50 (F): HA 5.600 5.600 5.413 0.187 RESID 50 (F): C 176.000 176.000 173.301 2.699 RESID 50 (F): CA 56.500 56.500 56.117 0.383 RESID 50 (F): CB 42.200 42.200 42.608 -0.408 RESID 50 (F): H 8.100 8.100 7.901 0.199 RESID 51 (I): N 122.800 122.800 124.657 -1.857 RESID 51 (I): HA 4.450 4.450 4.361 0.089 RESID 51 (I): C 173.700 173.700 173.667 0.033 RESID 51 (I): CA 60.200 60.200 59.846 0.354 RESID 51 (I): CB 40.700 40.700 39.377 1.323 RESID 51 (I): H 8.570 8.570 8.077 0.493 RESID 52 (E): N 126.200 126.200 125.954 0.246 RESID 52 (E): HA 4.770 4.770 4.905 -0.135 RESID 52 (E): C 175.300 175.300 175.337 -0.037 RESID 52 (E): CA 54.700 54.700 54.477 0.223 RESID 52 (E): CB 31.500 31.500 31.275 0.225 RESID 52 (E): H 8.560 8.560 8.486 0.074 RESID 53 (F): N 125.500 125.500 124.145 1.355 RESID 53 (F): HA 4.800 4.800 5.132 -0.332 RESID 53 (F): C 175.400 175.400 176.530 -1.130 RESID 53 (F): CA 58.200 58.200 54.605 3.595 RESID 53 (F): CB 40.900 40.900 41.376 -0.476 RESID 53 (F): H 8.790 8.790 8.517 0.273 RESID 54 (E): N 120.500 120.500 119.858 0.642 RESID 54 (E): HA 3.930 3.930 4.206 -0.276 RESID 54 (E): C 175.300 175.300 175.792 -0.492 RESID 54 (E): CA 59.100 59.100 58.004 1.096 RESID 54 (E): CB 30.800 30.800 30.500 0.300 RESID 54 (E): H 8.180 8.180 8.560 -0.380 RESID 55 (D): N 117.100 117.100 119.796 -2.696 RESID 55 (D): HA 4.920 4.920 4.830 0.090 RESID 55 (D): C 176.400 176.400 175.538 0.862 RESID 55 (D): CA 52.400 52.400 53.398 -0.998 RESID 55 (D): CB 44.400 44.400 42.304 2.096 RESID 55 (D): H 8.590 8.590 7.927 0.663 RESID 56 (A): N 128.700 128.700 126.911 1.789 RESID 56 (A): HA 3.830 3.830 3.617 0.213 RESID 56 (A): C 179.800 179.800 177.905 1.895 RESID 56 (A): CA 55.200 55.200 54.170 1.030 RESID 56 (A): CB 18.900 18.900 18.758 0.142 RESID 56 (A): H 8.820 8.820 8.447 0.373 RESID 57 (R): N 119.000 119.000 116.556 2.444 RESID 57 (R): HA 3.890 3.890 4.205 -0.315 RESID 57 (R): C 178.000 178.000 176.415 1.585 RESID 57 (R): CA 58.900 58.900 58.142 0.758 RESID 57 (R): CB 29.300 29.300 29.167 0.133 RESID 57 (R): H 8.910 8.910 8.444 0.466 RESID 58 (D): N 120.700 120.700 119.749 0.951 RESID 58 (D): HA 4.090 4.090 4.599 -0.509 RESID 58 (D): C 176.700 176.700 177.857 -1.157 RESID 58 (D): CA 56.500 56.500 57.013 -0.513 RESID 58 (D): CB 39.900 39.900 40.605 -0.705 RESID 58 (D): H 7.090 7.090 8.277 -1.187 RESID 59 (A): N 119.600 119.600 122.415 -2.815 RESID 59 (A): HA 3.080 3.080 4.116 -1.036 RESID 59 (A): C 178.100 178.100 178.927 -0.827 RESID 59 (A): CA 54.300 54.300 54.678 -0.379 RESID 59 (A): CB 18.400 18.400 18.723 -0.323 RESID 59 (A): H 6.520 6.520 7.963 -1.443 RESID 60 (A): N 117.700 117.700 120.978 -3.278 RESID 60 (A): HA 3.830 3.830 3.968 -0.138 RESID 60 (A): C 180.900 180.900 179.002 1.898 RESID 60 (A): CA 54.900 54.900 55.326 -0.426 RESID 60 (A): CB 17.700 17.700 18.144 -0.444 RESID 60 (A): H 7.410 7.410 8.007 -0.597 RESID 61 (D): N 119.900 119.900 118.987 0.913 RESID 61 (D): HA 4.210 4.210 4.272 -0.062 RESID 61 (D): C 176.700 176.700 178.176 -1.476 RESID 61 (D): CA 57.100 57.100 57.647 -0.547 RESID 61 (D): CB 40.100 40.100 40.488 -0.388 RESID 61 (D): H 7.610 7.610 7.856 -0.246 RESID 62 (A): N 122.100 122.100 121.718 0.382 RESID 62 (A): HA 2.420 2.420 3.515 -1.095 RESID 62 (A): C 179.300 179.300 179.493 -0.193 RESID 62 (A): CA 54.600 54.600 54.379 0.221 RESID 62 (A): CB 19.100 19.100 17.583 1.517 RESID 62 (A): H 7.470 7.470 7.836 -0.366 RESID 63 (I): N 116.900 116.900 118.321 -1.421 RESID 63 (I): HA 3.240 3.240 3.789 -0.549 RESID 63 (I): C 177.800 177.800 176.624 1.176 RESID 63 (I): CA 65.600 65.600 63.921 1.679 RESID 63 (I): CB 38.900 38.900 38.089 0.811 RESID 63 (I): H 7.620 7.620 7.796 -0.176 RESID 64 (K): N 117.500 117.500 116.539 0.961 RESID 64 (K): HA 3.900 3.900 4.040 -0.140 RESID 64 (K): C 178.900 178.900 178.838 0.062 RESID 64 (K): CA 58.800 58.800 58.485 0.315 RESID 64 (K): CB 32.600 32.600 32.199 0.401 RESID 64 (K): H 7.510 7.510 7.867 -0.357 RESID 65 (E): N 113.700 113.700 118.723 -5.023 RESID 65 (E): HA 4.160 4.160 4.200 -0.040 RESID 65 (E): C 178.300 178.300 177.291 1.009 RESID 65 (E): CA 58.300 58.300 58.201 0.099 RESID 65 (E): CB 30.700 30.700 29.761 0.939 RESID 65 (E): H 7.900 7.900 7.817 0.083 RESID 66 (K): N 114.500 114.500 118.072 -3.572 RESID 66 (K): HA 4.470 4.470 4.599 -0.129 RESID 66 (K): C 177.500 177.500 176.272 1.228 RESID 66 (K): CA 54.400 54.400 54.851 -0.451 RESID 66 (K): CB 33.000 33.000 31.481 1.519 RESID 66 (K): H 8.060 8.060 7.867 0.193 RESID 67 (D): N 118.800 118.800 119.606 -0.806 RESID 67 (D): HA 4.220 4.220 4.512 -0.292 RESID 67 (D): C 177.700 177.700 177.595 0.105 RESID 67 (D): CA 58.400 58.400 54.666 3.735 RESID 67 (D): CB 41.400 41.400 41.583 -0.182 RESID 67 (D): H 7.750 7.750 7.509 0.241 RESID 68 (G): N 115.800 115.800 108.689 7.111 RESID 68 (G): C 173.800 173.800 174.601 -0.801 RESID 68 (G): CA 45.900 45.900 44.602 1.298 RESID 68 (G): H 8.510 8.510 8.631 -0.121 RESID 69 (C): N 119.200 119.200 120.494 -1.294 RESID 69 (C): HA 4.160 4.160 4.501 -0.341 RESID 69 (C): C 172.600 172.600 174.909 -2.309 RESID 69 (C): CA 58.000 58.000 59.458 -1.458 RESID 69 (C): CB 28.700 28.700 28.182 0.518 RESID 69 (C): H 7.890 7.890 8.282 -0.392 RESID 70 (D): N 122.300 122.300 129.138 -6.838 RESID 70 (D): HA 4.830 4.830 4.976 -0.146 RESID 70 (D): C 176.400 176.400 174.399 2.001 RESID 70 (D): CA 54.700 54.700 53.787 0.913 RESID 70 (D): CB 42.700 42.700 44.662 -1.962 RESID 70 (D): H 8.400 8.400 8.210 0.190 RESID 71 (F): N 127.800 127.800 121.080 6.720 RESID 71 (F): HA 4.600 4.600 4.640 -0.040 RESID 71 (F): C 173.600 173.600 175.172 -1.572 RESID 71 (F): CA 56.800 56.800 57.488 -0.688 RESID 71 (F): CB 40.700 40.700 41.754 -1.054 RESID 71 (F): H 9.430 9.430 8.381 1.049 RESID 72 (E): N 123.600 123.600 124.362 -0.762 RESID 72 (E): HA 3.540 3.540 3.875 -0.335 RESID 72 (E): C 175.500 175.500 175.828 -0.328 RESID 72 (E): CA 56.700 56.700 56.289 0.411 RESID 72 (E): CB 27.300 27.300 28.600 -1.300 RESID 72 (E): H 8.930 8.930 8.610 0.320 RESID 73 (G): N 105.100 105.100 107.350 -2.250 RESID 73 (G): C 174.100 174.100 173.811 0.289 RESID 73 (G): CA 45.600 45.600 44.929 0.671 RESID 73 (G): H 8.340 8.340 8.221 0.119 RESID 74 (N): N 121.000 121.000 118.457 2.543 RESID 74 (N): HA 4.760 4.760 4.877 -0.117 RESID 74 (N): C 174.000 174.000 173.589 0.411 RESID 74 (N): CA 50.900 50.900 52.181 -1.281 RESID 74 (N): CB 39.700 39.700 40.203 -0.503 RESID 74 (N): H 7.740 7.740 7.977 -0.237 RESID 75 (K): N 121.300 121.300 125.073 -3.773 RESID 75 (K): HA 4.470 4.470 4.494 -0.024 RESID 75 (K): C 176.900 176.900 175.214 1.686 RESID 75 (K): CA 55.300 55.300 56.178 -0.878 RESID 75 (K): CB 31.900 31.900 32.697 -0.797 RESID 75 (K): H 8.410 8.410 8.558 -0.148 RESID 76 (L): N 127.500 127.500 126.459 1.041 RESID 76 (L): HA 4.430 4.430 4.686 -0.256 RESID 76 (L): C 177.600 177.600 174.198 3.402 RESID 76 (L): CA 55.300 55.300 54.934 0.365 RESID 76 (L): CB 43.100 43.100 44.771 -1.671 RESID 76 (L): H 8.950 8.950 8.802 0.148 RESID 77 (R): N 122.600 122.600 123.423 -0.823 RESID 77 (R): HA 4.900 4.900 4.665 0.235 RESID 77 (R): C 174.700 174.700 174.053 0.647 RESID 77 (R): CA 54.000 54.000 54.455 -0.455 RESID 77 (R): CB 32.300 32.300 30.731 1.569 RESID 77 (R): H 7.530 7.530 8.375 -0.845 RESID 78 (V): N 127.400 127.400 127.152 0.248 RESID 78 (V): HA 5.280 5.280 4.346 0.934 RESID 78 (V): C 174.200 174.200 174.247 -0.047 RESID 78 (V): CA 61.200 61.200 61.732 -0.532 RESID 78 (V): CB 33.400 33.400 33.318 0.082 RESID 78 (V): H 9.530 9.530 8.679 0.851 RESID 79 (E): N 121.500 121.500 127.398 -5.898 RESID 79 (E): HA 4.710 4.710 4.640 0.070 RESID 79 (E): C 174.600 174.600 174.340 0.260 RESID 79 (E): CA 53.900 53.900 54.770 -0.870 RESID 79 (E): CB 34.400 34.400 34.295 0.105 RESID 79 (E): H 8.960 8.960 8.746 0.214 RESID 80 (V): N 120.800 120.800 121.145 -0.345 RESID 80 (V): HA 4.370 4.370 4.208 0.162 RESID 80 (V): CA 61.000 61.000 58.950 2.050 RESID 80 (V): CB 32.100 32.100 31.006 1.094 RESID 80 (V): H 8.390 8.390 8.321 0.069 RESID 81 (P): HA 4.260 4.260 4.635 -0.375 RESID 81 (P): C 176.100 176.100 175.774 0.326 RESID 81 (P): CA 63.100 63.100 63.264 -0.164 RESID 81 (P): CB 32.100 32.100 31.625 0.475 RESID 82 (F): N 121.100 121.100 115.103 5.997 RESID 82 (F): HA 4.290 4.290 4.509 -0.219 RESID 82 (F): C 175.300 175.300 175.986 -0.686 RESID 82 (F): CA 58.100 58.100 56.787 1.313 RESID 82 (F): CB 39.400 39.400 39.352 0.048 RESID 82 (F): H 8.100 8.100 7.505 0.595 RESID 83 (N): N 120.500 120.500 116.717 3.783 RESID 83 (N): HA 4.440 4.440 4.266 0.174 RESID 83 (N): C 174.100 174.100 174.884 -0.784 RESID 83 (N): CA 52.700 52.700 55.775 -3.075 RESID 83 (N): CB 38.700 38.700 37.746 0.954 RESID 83 (N): H 8.070 8.070 8.615 -0.545 RESID 84 (A): N 124.200 124.200 118.948 5.252 RESID 84 (A): HA 4.080 4.080 4.731 -0.651 RESID 84 (A): C 177.100 177.100 175.311 1.789 RESID 84 (A): CA 52.400 52.400 51.632 0.768 RESID 84 (A): CB 19.100 19.100 20.705 -1.605 RESID 84 (A): H 7.940 7.940 8.056 -0.116 RESID 85 (R): N 119.900 119.900 120.991 -1.091 RESID 85 (R): HA 4.150 4.150 4.492 -0.342 RESID 85 (R): C 175.200 175.200 175.776 -0.576 RESID 85 (R): CA 56.000 56.000 55.729 0.271 RESID 85 (R): CB 30.800 30.800 31.543 -0.743 RESID 85 (R): H 8.010 8.010 8.487 -0.477 N HA C CA CB H RESID 1 (M): -2.039 -0.181 1.550 0.607 -4.090 0.107 RESID 2 (V): 2.186 -0.355 0.569 -0.100 1.231 -0.390 RESID 3 (I): 3.946 -0.392 0.200 -0.909 -0.025 -0.017 RESID 4 (R): 3.679 -0.415 1.387 0.367 -2.103 0.349 RESID 5 (E): 1.557 -0.478 1.333 -0.190 -0.779 -0.128 RESID 6 (S): -0.971 -0.321 1.767 0.435 -0.185 -0.191 RESID 7 (V): -0.624 -0.280 0.669 1.181 -0.904 -0.190 RESID 8 (S): -3.105 -0.366 -1.162 0.478 -0.370 0.087 RESID 9 (R): -0.678 0.568 -0.359 -0.573 -0.104 -1.120 RESID 10 (I): -4.130 0.756 -0.891 -1.465 -1.034 0.978 RESID 11 (Y): -4.768 0.150 -0.579 -1.151 -0.123 0.213 RESID 12 (V): -2.770 -0.375 0.271 0.243 -0.918 -0.050 RESID 13 (G): -2.028 ----- -0.215 -0.002 ----- 1.159 RESID 14 (N): -1.277 0.023 0.794 -1.087 0.190 0.256 RESID 15 (L): 0.761 0.150 ----- 2.384 -0.228 -0.278 RESID 16 (P): ----- -0.657 -5.427 0.132 -0.704 ----- RESID 17 (S): -1.323 0.244 0.248 -1.183 1.425 -0.337 RESID 18 (H): 0.639 -0.037 -0.030 -1.747 -1.550 0.203 RESID 19 (V): -2.135 -0.128 -1.291 -0.422 0.147 -1.183 RESID 20 (S): -4.196 0.009 -0.097 -1.716 1.921 0.415 RESID 21 (S): -1.041 -0.150 -0.379 0.211 3.575 0.110 RESID 22 (R): 1.124 -0.143 -0.024 -0.411 0.280 -0.636 RESID 23 (D): -0.946 -0.127 0.332 0.213 0.501 -0.415 RESID 24 (V): -0.240 -0.673 -1.044 1.087 0.646 -0.534 RESID 25 (E): 0.495 -0.459 -0.678 0.790 -0.168 0.362 RESID 26 (N): -2.616 -0.221 -0.355 -0.319 -0.626 0.071 RESID 27 (E): -1.061 0.052 -2.941 -1.734 -0.321 -0.639 RESID 28 (F): -4.402 -0.009 -0.581 -1.087 1.175 -0.261 RESID 29 (R): 0.146 0.263 -1.065 -0.749 -0.542 0.021 RESID 30 (K): -2.491 -0.060 -1.498 -0.506 -0.412 -0.243 RESID 31 (Y): 0.499 -0.113 -2.097 0.034 -1.390 0.196 RESID 32 (G): 0.661 ----- 5.128 0.921 ----- -0.306 RESID 33 (N): -5.009 -0.194 0.341 0.996 0.025 -0.231 RESID 34 (I): 1.367 -0.872 0.262 -0.536 1.480 -0.123 RESID 35 (L): -1.652 -0.397 1.079 -0.124 -0.883 -0.131 RESID 36 (K): -2.653 -0.367 -0.588 -0.279 0.497 -0.664 RESID 37 (C): 0.968 -0.621 -1.763 0.174 -2.887 -0.177 RESID 38 (D): 1.422 0.005 0.143 -0.002 -0.444 -0.386 RESID 39 (V): -0.341 -0.110 0.774 0.985 -0.215 -0.028 RESID 40 (K): 0.185 -0.417 -1.106 -0.993 -0.251 0.419 RESID 41 (K): -4.408 0.304 2.154 -0.041 0.904 -0.408 RESID 42 (T): -2.601 -0.023 0.639 -0.566 0.552 0.389 RESID 43 (V): -0.141 -0.200 0.415 0.278 0.178 0.201 RESID 44 (S): -1.913 -0.153 -0.752 0.567 0.407 -0.324 RESID 45 (G): 1.881 ----- 0.103 0.079 ----- 0.191 RESID 46 (A): 0.940 0.006 0.874 0.503 -0.074 -0.308 RESID 47 (A): -2.123 1.004 0.855 0.315 0.397 0.273 RESID 48 (F): -0.810 -0.198 -2.553 -0.336 -2.147 0.341 RESID 49 (A): -2.282 0.509 0.699 -0.954 1.094 0.221 RESID 50 (F): -6.881 0.187 2.699 0.383 -0.408 0.199 RESID 51 (I): -1.857 0.089 0.033 0.354 1.323 0.493 RESID 52 (E): 0.246 -0.135 -0.037 0.223 0.225 0.074 RESID 53 (F): 1.355 -0.332 -1.130 3.595 -0.476 0.273 RESID 54 (E): 0.642 -0.276 -0.492 1.096 0.300 -0.380 RESID 55 (D): -2.696 0.090 0.862 -0.998 2.096 0.663 RESID 56 (A): 1.789 0.213 1.895 1.030 0.142 0.373 RESID 57 (R): 2.444 -0.315 1.585 0.758 0.133 0.466 RESID 58 (D): 0.951 -0.509 -1.157 -0.513 -0.705 -1.187 RESID 59 (A): -2.815 -1.036 -0.827 -0.379 -0.323 -1.443 RESID 60 (A): -3.278 -0.138 1.898 -0.426 -0.444 -0.597 RESID 61 (D): 0.913 -0.062 -1.476 -0.547 -0.388 -0.246 RESID 62 (A): 0.382 -1.095 -0.193 0.221 1.517 -0.366 RESID 63 (I): -1.421 -0.549 1.176 1.679 0.811 -0.176 RESID 64 (K): 0.961 -0.140 0.062 0.315 0.401 -0.357 RESID 65 (E): -5.023 -0.040 1.009 0.099 0.939 0.083 RESID 66 (K): -3.572 -0.129 1.228 -0.451 1.519 0.193 RESID 67 (D): -0.806 -0.292 0.105 3.735 -0.182 0.241 RESID 68 (G): 7.111 ----- -0.801 1.298 ----- -0.121 RESID 69 (C): -1.294 -0.341 -2.309 -1.458 0.518 -0.392 RESID 70 (D): -6.838 -0.146 2.001 0.913 -1.962 0.190 RESID 71 (F): 6.720 -0.040 -1.572 -0.688 -1.054 1.049 RESID 72 (E): -0.762 -0.335 -0.328 0.411 -1.300 0.320 RESID 73 (G): -2.250 ----- 0.289 0.671 ----- 0.119 RESID 74 (N): 2.543 -0.117 0.411 -1.281 -0.503 -0.237 RESID 75 (K): -3.773 -0.024 1.686 -0.878 -0.797 -0.148 RESID 76 (L): 1.041 -0.256 3.402 0.365 -1.671 0.148 RESID 77 (R): -0.823 0.235 0.647 -0.455 1.569 -0.845 RESID 78 (V): 0.248 0.934 -0.047 -0.532 0.082 0.851 RESID 79 (E): -5.898 0.070 0.260 -0.870 0.105 0.214 RESID 80 (V): -0.345 0.162 ----- 2.050 1.094 0.069 RESID 81 (P): ----- -0.375 0.326 -0.164 0.475 ----- RESID 82 (F): 5.997 -0.219 -0.686 1.313 0.048 0.595 RESID 83 (N): 3.783 0.174 -0.784 -3.075 0.954 -0.545 RESID 84 (A): 5.252 -0.651 1.789 0.768 -1.605 -0.116 RESID 85 (R): -1.091 -0.342 -0.576 0.271 -0.743 -0.477 DATA CS_STAT_INFO N RMS: 2.842 ppm Count: 83 Average Difference: 0.643 +/- 2.785 ppm DATA CS_STAT_INFO HA RMS: 0.409 ppm Count: 91 Average Difference: 0.123 +/- 0.393 ppm DATA CS_STAT_INFO C RMS: 1.426 ppm Count: 84 Average Difference: -0.080 +/- 1.432 ppm DATA CS_STAT_INFO CA RMS: 1.059 ppm Count: 86 Average Difference: -0.021 +/- 1.065 ppm DATA CS_STAT_INFO CB RMS: 1.142 ppm Count: 81 Average Difference: 0.077 +/- 1.146 ppm DATA CS_STAT_INFO HN RMS: 0.475 ppm Count: 83 Average Difference: 0.050 +/- 0.476 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 0 (H): HA 4.590 4.590 4.223 0.367 RESID 0 (H): C 174.000 174.000 173.184 0.816 RESID 0 (H): CA 55.300 55.300 56.560 -1.260 RESID 0 (H): CB 29.300 29.300 29.145 0.155 RESID 1 (M): N 122.300 122.300 119.142 3.158 RESID 1 (M): HA 4.340 4.340 4.606 -0.266 RESID 1 (M): C 175.600 175.600 174.235 1.365 RESID 1 (M): CA 55.600 55.600 54.938 0.662 RESID 1 (M): CB 32.800 32.800 35.828 -3.028 RESID 1 (M): H 8.320 8.320 7.866 0.454 RESID 2 (V): N 123.700 123.700 122.584 1.116 RESID 2 (V): HA 3.960 3.960 4.363 -0.403 RESID 2 (V): C 175.600 175.600 174.296 1.304 RESID 2 (V): CA 62.300 62.300 62.179 0.121 RESID 2 (V): CB 32.800 32.800 33.346 -0.546 RESID 2 (V): H 8.220 8.220 8.406 -0.186 RESID 3 (I): N 125.800 125.800 128.527 -2.727 RESID 3 (I): HA 4.050 4.050 4.349 -0.299 RESID 3 (I): C 175.800 175.800 175.267 0.533 RESID 3 (I): CA 60.700 60.700 60.907 -0.207 RESID 3 (I): CB 38.300 38.300 40.239 -1.939 RESID 3 (I): H 8.250 8.250 8.205 0.045 RESID 4 (R): N 126.200 126.200 124.841 1.359 RESID 4 (R): HA 4.180 4.180 4.561 -0.381 RESID 4 (R): C 175.900 175.900 175.431 0.469 RESID 4 (R): CA 56.000 56.000 55.217 0.783 RESID 4 (R): CB 30.700 30.700 30.929 -0.229 RESID 4 (R): H 8.380 8.380 8.585 -0.205 RESID 5 (E): N 122.400 122.400 120.158 2.242 RESID 5 (E): HA 4.140 4.140 3.963 0.177 RESID 5 (E): C 176.100 176.100 175.242 0.858 RESID 5 (E): CA 56.600 56.600 56.260 0.340 RESID 5 (E): CB 30.300 30.300 30.237 0.063 RESID 5 (E): H 8.410 8.410 8.505 -0.095 RESID 6 (S): N 116.900 116.900 115.374 1.526 RESID 6 (S): HA 4.350 4.350 4.342 0.008 RESID 6 (S): C 174.300 174.300 172.914 1.386 RESID 6 (S): CA 58.200 58.200 58.411 -0.211 RESID 6 (S): CB 63.800 63.800 63.323 0.477 RESID 6 (S): H 8.350 8.350 8.312 0.038 RESID 7 (V): N 119.700 119.700 118.889 0.811 RESID 7 (V): HA 4.300 4.300 4.419 -0.119 RESID 7 (V): C 175.500 175.500 175.000 0.500 RESID 7 (V): CA 61.700 61.700 60.545 1.155 RESID 7 (V): CB 32.800 32.800 33.691 -0.891 RESID 7 (V): H 7.960 7.960 8.253 -0.293 RESID 8 (S): N 117.700 117.700 121.343 -3.643 RESID 8 (S): HA 4.240 4.240 4.404 -0.164 RESID 8 (S): C 172.500 172.500 173.492 -0.992 RESID 8 (S): CA 58.500 58.500 57.876 0.624 RESID 8 (S): CB 63.600 63.600 63.107 0.493 RESID 8 (S): H 8.470 8.470 8.359 0.111 RESID 9 (R): N 123.200 123.200 121.901 1.299 RESID 9 (R): HA 5.500 5.500 4.707 0.793 RESID 9 (R): C 175.000 175.000 174.493 0.507 RESID 9 (R): CA 54.300 54.300 53.740 0.560 RESID 9 (R): CB 33.400 33.400 32.619 0.781 RESID 9 (R): H 7.500 7.500 8.419 -0.919 RESID 10 (I): N 114.600 114.600 119.761 -5.161 RESID 10 (I): HA 4.900 4.900 4.310 0.590 RESID 10 (I): C 173.000 173.000 173.947 -0.947 RESID 10 (I): CA 59.000 59.000 60.032 -1.032 RESID 10 (I): CB 40.900 40.900 42.712 -1.812 RESID 10 (I): H 8.910 8.910 8.056 0.854 RESID 11 (Y): N 123.600 123.600 128.231 -4.631 RESID 11 (Y): HA 4.940 4.940 5.092 -0.152 RESID 11 (Y): C 173.000 173.000 173.598 -0.598 RESID 11 (Y): CA 55.900 55.900 56.482 -0.582 RESID 11 (Y): CB 40.900 40.900 40.883 0.017 RESID 11 (Y): H 9.000 9.000 8.731 0.269 RESID 12 (V): N 126.400 126.400 128.743 -2.343 RESID 12 (V): HA 4.560 4.560 5.056 -0.496 RESID 12 (V): C 174.100 174.100 173.788 0.312 RESID 12 (V): CA 60.200 60.200 59.644 0.556 RESID 12 (V): CB 33.400 33.400 34.017 -0.617 RESID 12 (V): H 8.390 8.390 8.281 0.109 RESID 13 (G): N 112.700 112.700 113.867 -1.167 RESID 13 (G): C 173.100 173.100 173.558 -0.458 RESID 13 (G): CA 43.300 43.300 43.223 0.077 RESID 13 (G): H 9.570 9.570 8.589 0.981 RESID 14 (N): N 114.100 114.100 115.734 -1.634 RESID 14 (N): HA 4.270 4.270 4.280 -0.010 RESID 14 (N): C 175.800 175.800 175.206 0.594 RESID 14 (N): CA 53.600 53.600 54.722 -1.122 RESID 14 (N): CB 37.700 37.700 37.764 -0.064 RESID 14 (N): H 8.730 8.730 8.385 0.345 RESID 15 (L): N 116.000 116.000 115.561 0.439 RESID 15 (L): HA 4.990 4.990 4.725 0.265 RESID 15 (L): CA 55.600 55.600 52.964 2.636 RESID 15 (L): CB 41.600 41.600 41.735 -0.135 RESID 15 (L): H 7.240 7.240 7.684 -0.444 RESID 16 (P): HA 4.070 4.070 4.576 -0.506 RESID 16 (P): C 171.500 171.500 177.345 -5.845 RESID 16 (P): CA 62.500 62.500 62.953 -0.453 RESID 16 (P): CB 32.000 32.000 31.851 0.149 RESID 17 (S): N 115.200 115.200 116.884 -1.684 RESID 17 (S): HA 4.310 4.310 4.080 0.230 RESID 17 (S): C 174.200 174.200 173.848 0.352 RESID 17 (S): CA 58.200 58.200 58.755 -0.555 RESID 17 (S): CB 63.900 63.900 62.684 1.216 RESID 17 (S): H 8.400 8.400 8.846 -0.446 RESID 18 (H): N 120.600 120.600 118.799 1.801 RESID 18 (H): HA 4.550 4.550 4.234 0.316 RESID 18 (H): C 175.100 175.100 173.318 1.782 RESID 18 (H): CA 55.500 55.500 56.544 -1.044 RESID 18 (H): CB 29.300 29.300 29.760 -0.460 RESID 18 (H): H 8.510 8.510 7.724 0.786 RESID 19 (V): N 116.400 116.400 121.632 -5.232 RESID 19 (V): HA 4.260 4.260 3.994 0.266 RESID 19 (V): C 174.000 174.000 174.400 -0.400 RESID 19 (V): CA 61.900 61.900 62.114 -0.213 RESID 19 (V): CB 32.600 32.600 31.589 1.011 RESID 19 (V): H 6.830 6.830 8.031 -1.201 RESID 20 (S): N 119.000 119.000 122.483 -3.483 RESID 20 (S): HA 4.710 4.710 4.457 0.253 RESID 20 (S): C 175.900 175.900 176.075 -0.175 RESID 20 (S): CA 55.800 55.800 57.541 -1.742 RESID 20 (S): CB 66.600 66.600 64.686 1.914 RESID 20 (S): H 8.850 8.850 7.956 0.894 RESID 21 (S): N 117.600 117.600 119.080 -1.480 RESID 21 (S): HA 3.880 3.880 3.997 -0.117 RESID 21 (S): C 176.200 176.200 176.528 -0.328 RESID 21 (S): CA 62.300 62.300 61.469 0.831 RESID 21 (S): CB 66.800 66.800 62.934 3.865 RESID 21 (S): H 9.100 9.100 8.946 0.154 RESID 22 (R): N 121.200 121.200 120.716 0.484 RESID 22 (R): HA 3.990 3.990 4.502 -0.512 RESID 22 (R): C 177.900 177.900 178.520 -0.620 RESID 22 (R): CA 58.700 58.700 58.758 -0.058 RESID 22 (R): CB 29.600 29.600 29.663 -0.063 RESID 22 (R): H 7.990 7.990 8.440 -0.450 RESID 23 (D): N 118.800 118.800 120.520 -1.720 RESID 23 (D): HA 4.390 4.390 4.465 -0.075 RESID 23 (D): C 179.200 179.200 178.535 0.665 RESID 23 (D): CA 57.300 57.300 57.154 0.146 RESID 23 (D): CB 41.000 41.000 40.362 0.638 RESID 23 (D): H 7.510 7.510 7.818 -0.308 RESID 24 (V): N 119.600 119.600 119.893 -0.293 RESID 24 (V): HA 3.370 3.370 3.846 -0.476 RESID 24 (V): C 177.500 177.500 177.299 0.201 RESID 24 (V): CA 66.900 66.900 65.477 1.423 RESID 24 (V): CB 31.400 31.400 31.801 -0.401 RESID 24 (V): H 7.470 7.470 7.839 -0.369 RESID 25 (E): N 121.300 121.300 121.639 -0.339 RESID 25 (E): HA 3.570 3.570 3.974 -0.404 RESID 25 (E): C 178.400 178.400 178.517 -0.117 RESID 25 (E): CA 60.600 60.600 59.535 1.065 RESID 25 (E): CB 29.600 29.600 29.126 0.474 RESID 25 (E): H 8.610 8.610 8.367 0.243 RESID 26 (N): N 114.900 114.900 118.719 -3.819 RESID 26 (N): HA 4.310 4.310 4.441 -0.131 RESID 26 (N): C 177.400 177.400 177.724 -0.324 RESID 26 (N): CA 55.900 55.900 56.005 -0.105 RESID 26 (N): CB 37.900 37.900 38.352 -0.452 RESID 26 (N): H 8.230 8.230 8.096 0.134 RESID 27 (E): N 118.900 118.900 119.777 -0.877 RESID 27 (E): HA 4.140 4.140 4.097 0.043 RESID 27 (E): C 176.400 176.400 179.392 -2.992 RESID 27 (E): CA 57.400 57.400 59.172 -1.772 RESID 27 (E): CB 29.400 29.400 29.789 -0.389 RESID 27 (E): H 7.380 7.380 7.958 -0.578 RESID 28 (F): N 113.900 113.900 117.664 -3.764 RESID 28 (F): HA 4.550 4.550 3.787 0.763 RESID 28 (F): C 176.300 176.300 177.964 -1.664 RESID 28 (F): CA 60.000 60.000 60.253 -0.253 RESID 28 (F): CB 40.800 40.800 38.958 1.843 RESID 28 (F): H 7.690 7.690 7.826 -0.136 RESID 29 (R): N 121.500 121.500 120.084 1.416 RESID 29 (R): HA 4.410 4.410 4.070 0.340 RESID 29 (R): C 177.100 177.100 177.942 -0.842 RESID 29 (R): CA 58.200 58.200 59.733 -1.532 RESID 29 (R): CB 29.300 29.300 29.661 -0.361 RESID 29 (R): H 8.170 8.170 8.273 -0.103 RESID 30 (K): N 117.200 117.200 119.942 -2.742 RESID 30 (K): HA 3.830 3.830 4.107 -0.277 RESID 30 (K): C 177.100 177.100 178.324 -1.224 RESID 30 (K): CA 57.800 57.800 58.367 -0.567 RESID 30 (K): CB 31.100 31.100 31.739 -0.639 RESID 30 (K): H 7.630 7.630 8.009 -0.379 RESID 31 (Y): N 117.300 117.300 116.228 1.072 RESID 31 (Y): HA 4.150 4.150 4.253 -0.103 RESID 31 (Y): C 174.400 174.400 175.397 -0.997 RESID 31 (Y): CA 59.900 59.900 58.712 1.188 RESID 31 (Y): CB 37.900 37.900 39.138 -1.238 RESID 31 (Y): H 7.400 7.400 7.670 -0.270 RESID 32 (G): N 104.200 104.200 102.394 1.806 RESID 32 (G): C 177.000 177.000 173.442 3.558 RESID 32 (G): CA 44.500 44.500 45.147 -0.647 RESID 32 (G): H 7.260 7.260 7.385 -0.125 RESID 33 (N): N 115.300 115.300 118.410 -3.110 RESID 33 (N): HA 4.440 4.440 4.442 -0.003 RESID 33 (N): C 175.500 175.500 174.356 1.144 RESID 33 (N): CA 54.300 54.300 53.698 0.602 RESID 33 (N): CB 38.400 38.400 38.191 0.209 RESID 33 (N): H 8.410 8.410 8.418 -0.008 RESID 34 (I): N 126.800 126.800 119.428 7.372 RESID 34 (I): HA 3.790 3.790 4.190 -0.400 RESID 34 (I): C 175.600 175.600 174.735 0.865 RESID 34 (I): CA 61.300 61.300 62.246 -0.946 RESID 34 (I): CB 40.000 40.000 38.361 1.639 RESID 34 (I): H 8.100 8.100 8.450 -0.350 RESID 35 (L): N 127.400 127.400 126.115 1.285 RESID 35 (L): HA 4.160 4.160 4.737 -0.577 RESID 35 (L): C 177.200 177.200 177.399 -0.199 RESID 35 (L): CA 55.500 55.500 54.816 0.684 RESID 35 (L): CB 42.700 42.700 41.826 0.874 RESID 35 (L): H 8.760 8.760 8.581 0.179 RESID 36 (K): N 116.900 116.900 120.556 -3.656 RESID 36 (K): HA 4.240 4.240 4.593 -0.353 RESID 36 (K): C 173.600 173.600 173.962 -0.362 RESID 36 (K): CA 55.900 55.900 55.705 0.195 RESID 36 (K): CB 36.600 36.600 35.610 0.990 RESID 36 (K): H 7.100 7.100 7.667 -0.567 RESID 37 (C): N 125.300 125.300 124.037 1.263 RESID 37 (C): HA 4.700 4.700 5.122 -0.422 RESID 37 (C): C 171.600 171.600 173.219 -1.619 RESID 37 (C): CA 57.900 57.900 58.027 -0.127 RESID 37 (C): CB 27.100 27.100 30.038 -2.938 RESID 37 (C): H 8.630 8.630 8.783 -0.153 RESID 38 (D): N 128.200 128.200 126.984 1.216 RESID 38 (D): HA 4.950 4.950 4.999 -0.049 RESID 38 (D): C 174.300 174.300 174.149 0.151 RESID 38 (D): CA 53.200 53.200 53.291 -0.091 RESID 38 (D): CB 44.300 44.300 44.547 -0.248 RESID 38 (D): H 8.420 8.420 8.935 -0.515 RESID 39 (V): N 123.600 123.600 122.768 0.832 RESID 39 (V): HA 4.300 4.300 4.615 -0.315 RESID 39 (V): C 175.000 175.000 175.619 -0.619 RESID 39 (V): CA 61.700 61.700 61.428 0.272 RESID 39 (V): CB 33.100 33.100 32.704 0.396 RESID 39 (V): H 8.420 8.420 8.542 -0.122 RESID 40 (K): N 128.900 128.900 129.119 -0.219 RESID 40 (K): HA 4.320 4.320 4.640 -0.320 RESID 40 (K): C 173.700 173.700 175.567 -1.867 RESID 40 (K): CA 53.900 53.900 55.049 -1.149 RESID 40 (K): CB 35.500 35.500 33.943 1.557 RESID 40 (K): H 8.650 8.650 8.173 0.477 RESID 41 (K): N 117.800 117.800 124.094 -6.294 RESID 41 (K): HA 4.980 4.980 4.568 0.412 RESID 41 (K): C 177.800 177.800 176.888 0.912 RESID 41 (K): CA 54.600 54.600 55.160 -0.560 RESID 41 (K): CB 35.000 35.000 33.063 1.937 RESID 41 (K): H 7.920 7.920 8.431 -0.511 RESID 42 (T): N 113.000 113.000 118.536 -5.536 RESID 42 (T): HA 4.680 4.680 4.609 0.071 RESID 42 (T): C 176.900 176.900 176.598 0.302 RESID 42 (T): CA 60.200 60.200 60.602 -0.402 RESID 42 (T): CB 71.600 71.600 70.452 1.148 RESID 42 (T): H 8.640 8.640 8.199 0.441 RESID 43 (V): N 120.000 120.000 123.059 -3.059 RESID 43 (V): HA 3.920 3.920 4.020 -0.100 RESID 43 (V): C 177.000 177.000 176.382 0.618 RESID 43 (V): CA 64.700 64.700 64.422 0.278 RESID 43 (V): CB 31.800 31.800 31.795 0.005 RESID 43 (V): H 8.680 8.680 8.576 0.104 RESID 44 (S): N 113.500 113.500 115.921 -2.421 RESID 44 (S): HA 4.360 4.360 4.434 -0.074 RESID 44 (S): C 174.800 174.800 175.196 -0.396 RESID 44 (S): CA 58.400 58.400 58.408 -0.008 RESID 44 (S): CB 63.500 63.500 62.754 0.746 RESID 44 (S): H 7.850 7.850 8.072 -0.222 RESID 45 (G): N 110.200 110.200 109.102 1.098 RESID 45 (G): C 173.500 173.500 173.750 -0.250 RESID 45 (G): CA 45.300 45.300 45.104 0.196 RESID 45 (G): H 7.810 7.810 7.770 0.040 RESID 46 (A): N 123.700 123.700 122.782 0.918 RESID 46 (A): HA 4.390 4.390 4.393 -0.003 RESID 46 (A): C 176.100 176.100 175.272 0.828 RESID 46 (A): CA 51.900 51.900 51.223 0.677 RESID 46 (A): CB 19.800 19.800 19.988 -0.188 RESID 46 (A): H 7.470 7.470 7.760 -0.290 RESID 47 (A): N 123.100 123.100 124.918 -1.818 RESID 47 (A): HA 5.200 5.200 4.252 0.948 RESID 47 (A): C 176.100 176.100 175.485 0.615 RESID 47 (A): CA 50.900 50.900 50.385 0.515 RESID 47 (A): CB 21.900 21.900 20.926 0.974 RESID 47 (A): H 8.350 8.350 8.127 0.223 RESID 48 (F): N 118.300 118.300 118.981 -0.681 RESID 48 (F): HA 5.030 5.030 5.426 -0.396 RESID 48 (F): C 171.600 171.600 174.157 -2.557 RESID 48 (F): CA 55.700 55.700 55.714 -0.014 RESID 48 (F): CB 41.200 41.200 43.098 -1.898 RESID 48 (F): H 8.550 8.550 7.531 1.019 RESID 49 (A): N 120.000 120.000 122.248 -2.248 RESID 49 (A): HA 5.330 5.330 4.999 0.331 RESID 49 (A): C 175.500 175.500 175.154 0.346 RESID 49 (A): CA 49.300 49.300 50.011 -0.711 RESID 49 (A): CB 23.700 23.700 21.936 1.764 RESID 49 (A): H 9.130 9.130 8.568 0.562 RESID 50 (F): N 115.900 115.900 124.495 -8.595 RESID 50 (F): HA 5.600 5.600 5.282 0.318 RESID 50 (F): C 176.000 176.000 173.445 2.555 RESID 50 (F): CA 56.500 56.500 56.434 0.066 RESID 50 (F): CB 42.200 42.200 42.180 0.020 RESID 50 (F): H 8.100 8.100 8.625 -0.525 RESID 51 (I): N 122.800 122.800 127.152 -4.352 RESID 51 (I): HA 4.450 4.450 4.417 0.033 RESID 51 (I): C 173.700 173.700 174.383 -0.683 RESID 51 (I): CA 60.200 60.200 59.669 0.531 RESID 51 (I): CB 40.700 40.700 39.288 1.412 RESID 51 (I): H 8.570 8.570 8.519 0.051 RESID 52 (E): N 126.200 126.200 128.522 -2.322 RESID 52 (E): HA 4.770 4.770 4.645 0.125 RESID 52 (E): C 175.300 175.300 175.246 0.054 RESID 52 (E): CA 54.700 54.700 55.034 -0.334 RESID 52 (E): CB 31.500 31.500 31.089 0.411 RESID 52 (E): H 8.560 8.560 8.641 -0.081 RESID 53 (F): N 125.500 125.500 123.003 2.497 RESID 53 (F): HA 4.800 4.800 5.148 -0.348 RESID 53 (F): C 175.400 175.400 175.670 -0.270 RESID 53 (F): CA 58.200 58.200 54.583 3.617 RESID 53 (F): CB 40.900 40.900 41.300 -0.400 RESID 53 (F): H 8.790 8.790 7.838 0.952 RESID 54 (E): N 120.500 120.500 119.201 1.299 RESID 54 (E): HA 3.930 3.930 4.204 -0.274 RESID 54 (E): C 175.300 175.300 176.159 -0.859 RESID 54 (E): CA 59.100 59.100 58.243 0.857 RESID 54 (E): CB 30.800 30.800 30.383 0.417 RESID 54 (E): H 8.180 8.180 8.639 -0.459 RESID 55 (D): N 117.100 117.100 120.488 -3.388 RESID 55 (D): HA 4.920 4.920 4.934 -0.014 RESID 55 (D): C 176.400 176.400 175.729 0.671 RESID 55 (D): CA 52.400 52.400 53.511 -1.111 RESID 55 (D): CB 44.400 44.400 43.184 1.216 RESID 55 (D): H 8.590 8.590 7.878 0.712 RESID 56 (A): N 128.700 128.700 127.278 1.422 RESID 56 (A): HA 3.830 3.830 4.365 -0.535 RESID 56 (A): C 179.800 179.800 178.255 1.545 RESID 56 (A): CA 55.200 55.200 54.726 0.474 RESID 56 (A): CB 18.900 18.900 18.706 0.194 RESID 56 (A): H 8.820 8.820 8.785 0.035 RESID 57 (R): N 119.000 119.000 117.008 1.992 RESID 57 (R): HA 3.890 3.890 4.243 -0.353 RESID 57 (R): C 178.000 178.000 178.044 -0.044 RESID 57 (R): CA 58.900 58.900 58.064 0.836 RESID 57 (R): CB 29.300 29.300 29.445 -0.145 RESID 57 (R): H 8.910 8.910 8.430 0.480 RESID 58 (D): N 120.700 120.700 121.473 -0.773 RESID 58 (D): HA 4.090 4.090 4.347 -0.257 RESID 58 (D): C 176.700 176.700 177.519 -0.819 RESID 58 (D): CA 56.500 56.500 57.382 -0.882 RESID 58 (D): CB 39.900 39.900 40.468 -0.568 RESID 58 (D): H 7.090 7.090 8.444 -1.354 RESID 59 (A): N 119.600 119.600 121.165 -1.565 RESID 59 (A): HA 3.080 3.080 3.797 -0.717 RESID 59 (A): C 178.100 178.100 178.945 -0.845 RESID 59 (A): CA 54.300 54.300 54.153 0.147 RESID 59 (A): CB 18.400 18.400 17.965 0.435 RESID 59 (A): H 6.520 6.520 7.777 -1.257 RESID 60 (A): N 117.700 117.700 121.112 -3.412 RESID 60 (A): HA 3.830 3.830 3.884 -0.054 RESID 60 (A): C 180.900 180.900 179.190 1.710 RESID 60 (A): CA 54.900 54.900 55.261 -0.361 RESID 60 (A): CB 17.700 17.700 18.150 -0.450 RESID 60 (A): H 7.410 7.410 7.668 -0.258 RESID 61 (D): N 119.900 119.900 119.166 0.734 RESID 61 (D): HA 4.210 4.210 4.172 0.038 RESID 61 (D): C 176.700 176.700 178.348 -1.648 RESID 61 (D): CA 57.100 57.100 58.007 -0.907 RESID 61 (D): CB 40.100 40.100 40.069 0.031 RESID 61 (D): H 7.610 7.610 8.146 -0.536 RESID 62 (A): N 122.100 122.100 121.325 0.775 RESID 62 (A): HA 2.420 2.420 4.022 -1.602 RESID 62 (A): C 179.300 179.300 179.324 -0.024 RESID 62 (A): CA 54.600 54.600 54.246 0.354 RESID 62 (A): CB 19.100 19.100 17.765 1.335 RESID 62 (A): H 7.470 7.470 7.247 0.223 RESID 63 (I): N 116.900 116.900 118.973 -2.073 RESID 63 (I): HA 3.240 3.240 3.839 -0.599 RESID 63 (I): C 177.800 177.800 177.263 0.537 RESID 63 (I): CA 65.600 65.600 64.210 1.390 RESID 63 (I): CB 38.900 38.900 38.316 0.584 RESID 63 (I): H 7.620 7.620 8.076 -0.456 RESID 64 (K): N 117.500 117.500 119.313 -1.813 RESID 64 (K): HA 3.900 3.900 4.293 -0.393 RESID 64 (K): C 178.900 178.900 179.423 -0.523 RESID 64 (K): CA 58.800 58.800 58.410 0.390 RESID 64 (K): CB 32.600 32.600 31.517 1.083 RESID 64 (K): H 7.510 7.510 8.009 -0.499 RESID 65 (E): N 113.700 113.700 121.003 -7.303 RESID 65 (E): HA 4.160 4.160 4.137 0.023 RESID 65 (E): C 178.300 178.300 177.956 0.344 RESID 65 (E): CA 58.300 58.300 58.859 -0.559 RESID 65 (E): CB 30.700 30.700 29.404 1.296 RESID 65 (E): H 7.900 7.900 8.076 -0.176 RESID 66 (K): N 114.500 114.500 117.345 -2.845 RESID 66 (K): HA 4.470 4.470 4.580 -0.110 RESID 66 (K): C 177.500 177.500 175.751 1.749 RESID 66 (K): CA 54.400 54.400 55.162 -0.762 RESID 66 (K): CB 33.000 33.000 32.293 0.707 RESID 66 (K): H 8.060 8.060 7.856 0.204 RESID 67 (D): N 118.800 118.800 120.354 -1.554 RESID 67 (D): HA 4.220 4.220 4.571 -0.351 RESID 67 (D): C 177.700 177.700 177.025 0.675 RESID 67 (D): CA 58.400 58.400 54.887 3.513 RESID 67 (D): CB 41.400 41.400 41.866 -0.466 RESID 67 (D): H 7.750 7.750 7.550 0.200 RESID 68 (G): N 115.800 115.800 109.477 6.323 RESID 68 (G): C 173.800 173.800 175.184 -1.384 RESID 68 (G): CA 45.900 45.900 44.562 1.338 RESID 68 (G): H 8.510 8.510 8.716 -0.206 RESID 69 (C): N 119.200 119.200 118.969 0.231 RESID 69 (C): HA 4.160 4.160 4.770 -0.610 RESID 69 (C): C 172.600 172.600 175.335 -2.735 RESID 69 (C): CA 58.000 58.000 58.480 -0.479 RESID 69 (C): CB 28.700 28.700 27.977 0.723 RESID 69 (C): H 7.890 7.890 8.220 -0.330 RESID 70 (D): N 122.300 122.300 125.603 -3.303 RESID 70 (D): HA 4.830 4.830 4.965 -0.135 RESID 70 (D): C 176.400 176.400 174.403 1.997 RESID 70 (D): CA 54.700 54.700 53.519 1.181 RESID 70 (D): CB 42.700 42.700 44.450 -1.750 RESID 70 (D): H 8.400 8.400 8.523 -0.123 RESID 71 (F): N 127.800 127.800 120.823 6.977 RESID 71 (F): HA 4.600 4.600 4.758 -0.158 RESID 71 (F): C 173.600 173.600 175.052 -1.452 RESID 71 (F): CA 56.800 56.800 57.670 -0.870 RESID 71 (F): CB 40.700 40.700 41.370 -0.670 RESID 71 (F): H 9.430 9.430 8.522 0.908 RESID 72 (E): N 123.600 123.600 126.398 -2.798 RESID 72 (E): HA 3.540 3.540 3.857 -0.317 RESID 72 (E): C 175.500 175.500 176.628 -1.128 RESID 72 (E): CA 56.700 56.700 56.537 0.163 RESID 72 (E): CB 27.300 27.300 28.000 -0.700 RESID 72 (E): H 8.930 8.930 8.656 0.274 RESID 73 (G): N 105.100 105.100 106.507 -1.407 RESID 73 (G): C 174.100 174.100 174.684 -0.584 RESID 73 (G): CA 45.600 45.600 45.089 0.511 RESID 73 (G): H 8.340 8.340 8.588 -0.248 RESID 74 (N): N 121.000 121.000 119.297 1.703 RESID 74 (N): HA 4.760 4.760 4.928 -0.168 RESID 74 (N): C 174.000 174.000 173.617 0.383 RESID 74 (N): CA 50.900 50.900 52.194 -1.294 RESID 74 (N): CB 39.700 39.700 40.467 -0.767 RESID 74 (N): H 7.740 7.740 8.138 -0.398 RESID 75 (K): N 121.300 121.300 123.809 -2.509 RESID 75 (K): HA 4.470 4.470 4.473 -0.003 RESID 75 (K): C 176.900 176.900 175.377 1.523 RESID 75 (K): CA 55.300 55.300 55.606 -0.306 RESID 75 (K): CB 31.900 31.900 32.245 -0.345 RESID 75 (K): H 8.410 8.410 8.557 -0.147 RESID 76 (L): N 127.500 127.500 126.434 1.066 RESID 76 (L): HA 4.430 4.430 4.505 -0.075 RESID 76 (L): C 177.600 177.600 173.744 3.856 RESID 76 (L): CA 55.300 55.300 55.747 -0.447 RESID 76 (L): CB 43.100 43.100 44.465 -1.365 RESID 76 (L): H 8.950 8.950 8.948 0.002 RESID 77 (R): N 122.600 122.600 124.445 -1.845 RESID 77 (R): HA 4.900 4.900 4.919 -0.019 RESID 77 (R): C 174.700 174.700 173.610 1.090 RESID 77 (R): CA 54.000 54.000 54.758 -0.758 RESID 77 (R): CB 32.300 32.300 31.096 1.204 RESID 77 (R): H 7.530 7.530 8.562 -1.032 RESID 78 (V): N 127.400 127.400 126.636 0.764 RESID 78 (V): HA 5.280 5.280 4.679 0.601 RESID 78 (V): C 174.200 174.200 174.374 -0.174 RESID 78 (V): CA 61.200 61.200 61.228 -0.028 RESID 78 (V): CB 33.400 33.400 33.298 0.102 RESID 78 (V): H 9.530 9.530 8.610 0.920 RESID 79 (E): N 121.500 121.500 126.919 -5.419 RESID 79 (E): HA 4.710 4.710 4.778 -0.068 RESID 79 (E): C 174.600 174.600 174.748 -0.148 RESID 79 (E): CA 53.900 53.900 54.046 -0.146 RESID 79 (E): CB 34.400 34.400 33.902 0.498 RESID 79 (E): H 8.960 8.960 8.882 0.078 RESID 80 (V): N 120.800 120.800 122.174 -1.374 RESID 80 (V): HA 4.370 4.370 3.832 0.538 RESID 80 (V): CA 61.000 61.000 60.062 0.938 RESID 80 (V): CB 32.100 32.100 31.282 0.818 RESID 80 (V): H 8.390 8.390 8.444 -0.054 RESID 81 (P): HA 4.260 4.260 4.628 -0.368 RESID 81 (P): C 176.100 176.100 175.516 0.584 RESID 81 (P): CA 63.100 63.100 62.878 0.222 RESID 81 (P): CB 32.100 32.100 31.930 0.170 RESID 82 (F): N 121.100 121.100 115.212 5.888 RESID 82 (F): HA 4.290 4.290 4.701 -0.411 RESID 82 (F): C 175.300 175.300 176.022 -0.722 RESID 82 (F): CA 58.100 58.100 57.320 0.780 RESID 82 (F): CB 39.400 39.400 38.597 0.803 RESID 82 (F): H 8.100 8.100 7.267 0.833 RESID 83 (N): N 120.500 120.500 117.321 3.179 RESID 83 (N): HA 4.440 4.440 4.410 0.030 RESID 83 (N): C 174.100 174.100 173.254 0.846 RESID 83 (N): CA 52.700 52.700 53.702 -1.002 RESID 83 (N): CB 38.700 38.700 38.234 0.466 RESID 83 (N): H 8.070 8.070 8.453 -0.383 RESID 84 (A): N 124.200 124.200 118.661 5.539 RESID 84 (A): HA 4.080 4.080 4.742 -0.662 RESID 84 (A): C 177.100 177.100 175.793 1.307 RESID 84 (A): CA 52.400 52.400 51.909 0.491 RESID 84 (A): CB 19.100 19.100 21.653 -2.553 RESID 84 (A): H 7.940 7.940 7.947 -0.007 RESID 85 (R): N 119.900 119.900 122.038 -2.138 RESID 85 (R): HA 4.150 4.150 4.454 -0.304 RESID 85 (R): C 175.200 175.200 174.076 1.124 RESID 85 (R): CA 56.000 56.000 56.224 -0.224 RESID 85 (R): CB 30.800 30.800 31.835 -1.035 RESID 85 (R): H 8.010 8.010 8.534 -0.524 N HA C CA CB H RESID 1 (M): 3.158 -0.266 1.365 0.662 -3.028 0.454 RESID 2 (V): 1.116 -0.403 1.304 0.121 -0.546 -0.186 RESID 3 (I): -2.727 -0.299 0.533 -0.207 -1.939 0.045 RESID 4 (R): 1.359 -0.381 0.469 0.783 -0.229 -0.205 RESID 5 (E): 2.242 0.177 0.858 0.340 0.063 -0.095 RESID 6 (S): 1.526 0.008 1.386 -0.211 0.477 0.038 RESID 7 (V): 0.811 -0.119 0.500 1.155 -0.891 -0.293 RESID 8 (S): -3.643 -0.164 -0.992 0.624 0.493 0.111 RESID 9 (R): 1.299 0.793 0.507 0.560 0.781 -0.919 RESID 10 (I): -5.161 0.590 -0.947 -1.032 -1.812 0.854 RESID 11 (Y): -4.631 -0.152 -0.598 -0.582 0.017 0.269 RESID 12 (V): -2.343 -0.496 0.312 0.556 -0.617 0.109 RESID 13 (G): -1.167 ----- -0.458 0.077 ----- 0.981 RESID 14 (N): -1.634 -0.010 0.594 -1.122 -0.064 0.345 RESID 15 (L): 0.439 0.265 ----- 2.636 -0.135 -0.444 RESID 16 (P): ----- -0.506 -5.845 -0.453 0.149 ----- RESID 17 (S): -1.684 0.230 0.352 -0.555 1.216 -0.446 RESID 18 (H): 1.801 0.316 1.782 -1.044 -0.460 0.786 RESID 19 (V): -5.232 0.266 -0.400 -0.213 1.011 -1.201 RESID 20 (S): -3.483 0.253 -0.175 -1.742 1.914 0.894 RESID 21 (S): -1.480 -0.117 -0.328 0.831 3.865 0.154 RESID 22 (R): 0.484 -0.512 -0.620 -0.058 -0.063 -0.450 RESID 23 (D): -1.720 -0.075 0.665 0.146 0.638 -0.308 RESID 24 (V): -0.293 -0.476 0.201 1.423 -0.401 -0.369 RESID 25 (E): -0.339 -0.404 -0.117 1.065 0.474 0.243 RESID 26 (N): -3.819 -0.131 -0.324 -0.105 -0.452 0.134 RESID 27 (E): -0.877 0.043 -2.992 -1.772 -0.389 -0.578 RESID 28 (F): -3.764 0.763 -1.664 -0.253 1.843 -0.136 RESID 29 (R): 1.416 0.340 -0.842 -1.532 -0.361 -0.103 RESID 30 (K): -2.742 -0.277 -1.224 -0.567 -0.639 -0.379 RESID 31 (Y): 1.072 -0.103 -0.997 1.188 -1.238 -0.270 RESID 32 (G): 1.806 ----- 3.558 -0.647 ----- -0.125 RESID 33 (N): -3.110 -0.003 1.144 0.602 0.209 -0.008 RESID 34 (I): 7.372 -0.400 0.865 -0.946 1.639 -0.350 RESID 35 (L): 1.285 -0.577 -0.199 0.684 0.874 0.179 RESID 36 (K): -3.656 -0.353 -0.362 0.195 0.990 -0.567 RESID 37 (C): 1.263 -0.422 -1.619 -0.127 -2.938 -0.153 RESID 38 (D): 1.216 -0.049 0.151 -0.091 -0.248 -0.515 RESID 39 (V): 0.832 -0.315 -0.619 0.272 0.396 -0.122 RESID 40 (K): -0.219 -0.320 -1.867 -1.149 1.557 0.477 RESID 41 (K): -6.294 0.412 0.912 -0.560 1.937 -0.511 RESID 42 (T): -5.536 0.071 0.302 -0.402 1.148 0.441 RESID 43 (V): -3.059 -0.100 0.618 0.278 0.005 0.104 RESID 44 (S): -2.421 -0.074 -0.396 -0.008 0.746 -0.222 RESID 45 (G): 1.098 ----- -0.250 0.196 ----- 0.040 RESID 46 (A): 0.918 -0.003 0.828 0.677 -0.188 -0.290 RESID 47 (A): -1.818 0.948 0.615 0.515 0.974 0.223 RESID 48 (F): -0.681 -0.396 -2.557 -0.014 -1.898 1.019 RESID 49 (A): -2.248 0.331 0.346 -0.711 1.764 0.562 RESID 50 (F): -8.595 0.318 2.555 0.066 0.020 -0.525 RESID 51 (I): -4.352 0.033 -0.683 0.531 1.412 0.051 RESID 52 (E): -2.322 0.125 0.054 -0.334 0.411 -0.081 RESID 53 (F): 2.497 -0.348 -0.270 3.617 -0.400 0.952 RESID 54 (E): 1.299 -0.274 -0.859 0.857 0.417 -0.459 RESID 55 (D): -3.388 -0.014 0.671 -1.111 1.216 0.712 RESID 56 (A): 1.422 -0.535 1.545 0.474 0.194 0.035 RESID 57 (R): 1.992 -0.353 -0.044 0.836 -0.145 0.480 RESID 58 (D): -0.773 -0.257 -0.819 -0.882 -0.568 -1.354 RESID 59 (A): -1.565 -0.717 -0.845 0.147 0.435 -1.257 RESID 60 (A): -3.412 -0.054 1.710 -0.361 -0.450 -0.258 RESID 61 (D): 0.734 0.038 -1.648 -0.907 0.031 -0.536 RESID 62 (A): 0.775 -1.602 -0.024 0.354 1.335 0.223 RESID 63 (I): -2.073 -0.599 0.537 1.390 0.584 -0.456 RESID 64 (K): -1.813 -0.393 -0.523 0.390 1.083 -0.499 RESID 65 (E): -7.303 0.023 0.344 -0.559 1.296 -0.176 RESID 66 (K): -2.845 -0.110 1.749 -0.762 0.707 0.204 RESID 67 (D): -1.554 -0.351 0.675 3.513 -0.466 0.200 RESID 68 (G): 6.323 ----- -1.384 1.338 ----- -0.206 RESID 69 (C): 0.231 -0.610 -2.735 -0.479 0.723 -0.330 RESID 70 (D): -3.303 -0.135 1.997 1.181 -1.750 -0.123 RESID 71 (F): 6.977 -0.158 -1.452 -0.870 -0.670 0.908 RESID 72 (E): -2.798 -0.317 -1.128 0.163 -0.700 0.274 RESID 73 (G): -1.407 ----- -0.584 0.511 ----- -0.248 RESID 74 (N): 1.703 -0.168 0.383 -1.294 -0.767 -0.398 RESID 75 (K): -2.509 -0.003 1.523 -0.306 -0.345 -0.147 RESID 76 (L): 1.066 -0.075 3.856 -0.447 -1.365 0.002 RESID 77 (R): -1.845 -0.019 1.090 -0.758 1.204 -1.032 RESID 78 (V): 0.764 0.601 -0.174 -0.028 0.102 0.920 RESID 79 (E): -5.419 -0.068 -0.148 -0.146 0.498 0.078 RESID 80 (V): -1.374 0.538 ----- 0.938 0.818 -0.054 RESID 81 (P): ----- -0.368 0.584 0.222 0.170 ----- RESID 82 (F): 5.888 -0.411 -0.722 0.780 0.803 0.833 RESID 83 (N): 3.179 0.030 0.846 -1.002 0.466 -0.383 RESID 84 (A): 5.539 -0.662 1.307 0.491 -2.553 -0.007 RESID 85 (R): -2.138 -0.304 1.124 -0.224 -1.035 -0.524 DATA CS_STAT_INFO N RMS: 3.145 ppm Count: 83 Average Difference: 0.767 +/- 3.069 ppm DATA CS_STAT_INFO HA RMS: 0.420 ppm Count: 91 Average Difference: 0.095 +/- 0.411 ppm DATA CS_STAT_INFO C RMS: 1.368 ppm Count: 84 Average Difference: -0.037 +/- 1.376 ppm DATA CS_STAT_INFO CA RMS: 0.962 ppm Count: 86 Average Difference: -0.065 +/- 0.965 ppm DATA CS_STAT_INFO CB RMS: 1.135 ppm Count: 81 Average Difference: -0.117 +/- 1.136 ppm DATA CS_STAT_INFO HN RMS: 0.508 ppm Count: 83 Average Difference: 0.048 +/- 0.509 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 0 (H): HA 4.590 4.590 4.714 -0.124 RESID 0 (H): C 174.000 174.000 173.209 0.791 RESID 0 (H): CA 55.300 55.300 55.639 -0.339 RESID 0 (H): CB 29.300 29.300 32.169 -2.869 RESID 1 (M): N 122.300 122.300 120.711 1.589 RESID 1 (M): HA 4.340 4.340 4.890 -0.550 RESID 1 (M): C 175.600 175.600 174.505 1.095 RESID 1 (M): CA 55.600 55.600 55.432 0.168 RESID 1 (M): CB 32.800 32.800 34.078 -1.278 RESID 1 (M): H 8.320 8.320 8.566 -0.246 RESID 2 (V): N 123.700 123.700 125.089 -1.389 RESID 2 (V): HA 3.960 3.960 4.484 -0.524 RESID 2 (V): C 175.600 175.600 174.000 1.600 RESID 2 (V): CA 62.300 62.300 62.348 -0.048 RESID 2 (V): CB 32.800 32.800 33.327 -0.527 RESID 2 (V): H 8.220 8.220 8.371 -0.151 RESID 3 (I): N 125.800 125.800 127.760 -1.960 RESID 3 (I): HA 4.050 4.050 4.725 -0.675 RESID 3 (I): C 175.800 175.800 173.991 1.809 RESID 3 (I): CA 60.700 60.700 61.032 -0.332 RESID 3 (I): CB 38.300 38.300 39.748 -1.448 RESID 3 (I): H 8.250 8.250 8.566 -0.316 RESID 4 (R): N 126.200 126.200 127.601 -1.401 RESID 4 (R): HA 4.180 4.180 4.516 -0.336 RESID 4 (R): C 175.900 175.900 174.701 1.199 RESID 4 (R): CA 56.000 56.000 55.605 0.395 RESID 4 (R): CB 30.700 30.700 31.753 -1.053 RESID 4 (R): H 8.380 8.380 8.316 0.064 RESID 5 (E): N 122.400 122.400 120.191 2.209 RESID 5 (E): HA 4.140 4.140 4.107 0.033 RESID 5 (E): C 176.100 176.100 176.048 0.052 RESID 5 (E): CA 56.600 56.600 57.395 -0.795 RESID 5 (E): CB 30.300 30.300 29.293 1.007 RESID 5 (E): H 8.410 8.410 8.627 -0.217 RESID 6 (S): N 116.900 116.900 114.697 2.203 RESID 6 (S): HA 4.350 4.350 4.449 -0.099 RESID 6 (S): C 174.300 174.300 173.994 0.306 RESID 6 (S): CA 58.200 58.200 58.877 -0.677 RESID 6 (S): CB 63.800 63.800 63.645 0.155 RESID 6 (S): H 8.350 8.350 8.183 0.167 RESID 7 (V): N 119.700 119.700 117.746 1.954 RESID 7 (V): HA 4.300 4.300 3.824 0.476 RESID 7 (V): C 175.500 175.500 174.199 1.301 RESID 7 (V): CA 61.700 61.700 62.705 -1.005 RESID 7 (V): CB 32.800 32.800 31.694 1.106 RESID 7 (V): H 7.960 7.960 7.607 0.353 RESID 8 (S): N 117.700 117.700 122.663 -4.963 RESID 8 (S): HA 4.240 4.240 4.903 -0.663 RESID 8 (S): C 172.500 172.500 174.370 -1.870 RESID 8 (S): CA 58.500 58.500 59.259 -0.759 RESID 8 (S): CB 63.600 63.600 63.781 -0.181 RESID 8 (S): H 8.470 8.470 8.732 -0.262 RESID 9 (R): N 123.200 123.200 121.742 1.458 RESID 9 (R): HA 5.500 5.500 5.050 0.450 RESID 9 (R): C 175.000 175.000 175.068 -0.068 RESID 9 (R): CA 54.300 54.300 53.867 0.433 RESID 9 (R): CB 33.400 33.400 33.269 0.131 RESID 9 (R): H 7.500 7.500 8.356 -0.856 RESID 10 (I): N 114.600 114.600 119.687 -5.087 RESID 10 (I): HA 4.900 4.900 4.171 0.729 RESID 10 (I): C 173.000 173.000 174.502 -1.502 RESID 10 (I): CA 59.000 59.000 60.299 -1.299 RESID 10 (I): CB 40.900 40.900 41.190 -0.290 RESID 10 (I): H 8.910 8.910 8.231 0.679 RESID 11 (Y): N 123.600 123.600 128.814 -5.214 RESID 11 (Y): HA 4.940 4.940 4.328 0.612 RESID 11 (Y): C 173.000 173.000 173.385 -0.385 RESID 11 (Y): CA 55.900 55.900 57.786 -1.886 RESID 11 (Y): CB 40.900 40.900 39.273 1.627 RESID 11 (Y): H 9.000 9.000 8.573 0.427 RESID 12 (V): N 126.400 126.400 128.561 -2.161 RESID 12 (V): HA 4.560 4.560 4.735 -0.175 RESID 12 (V): C 174.100 174.100 174.646 -0.546 RESID 12 (V): CA 60.200 60.200 60.606 -0.406 RESID 12 (V): CB 33.400 33.400 33.637 -0.237 RESID 12 (V): H 8.390 8.390 8.139 0.251 RESID 13 (G): N 112.700 112.700 113.055 -0.355 RESID 13 (G): C 173.100 173.100 173.507 -0.407 RESID 13 (G): CA 43.300 43.300 43.285 0.015 RESID 13 (G): H 9.570 9.570 8.651 0.919 RESID 14 (N): N 114.100 114.100 114.553 -0.453 RESID 14 (N): HA 4.270 4.270 4.228 0.042 RESID 14 (N): C 175.800 175.800 174.897 0.903 RESID 14 (N): CA 53.600 53.600 54.467 -0.867 RESID 14 (N): CB 37.700 37.700 37.281 0.419 RESID 14 (N): H 8.730 8.730 8.496 0.234 RESID 15 (L): N 116.000 116.000 117.320 -1.320 RESID 15 (L): HA 4.990 4.990 4.725 0.265 RESID 15 (L): CA 55.600 55.600 53.437 2.163 RESID 15 (L): CB 41.600 41.600 42.231 -0.631 RESID 15 (L): H 7.240 7.240 7.276 -0.036 RESID 16 (P): HA 4.070 4.070 4.619 -0.549 RESID 16 (P): C 171.500 171.500 177.145 -5.645 RESID 16 (P): CA 62.500 62.500 63.043 -0.543 RESID 16 (P): CB 32.000 32.000 31.930 0.070 RESID 17 (S): N 115.200 115.200 119.013 -3.813 RESID 17 (S): HA 4.310 4.310 4.114 0.196 RESID 17 (S): C 174.200 174.200 173.946 0.254 RESID 17 (S): CA 58.200 58.200 58.904 -0.704 RESID 17 (S): CB 63.900 63.900 62.388 1.512 RESID 17 (S): H 8.400 8.400 8.736 -0.336 RESID 18 (H): N 120.600 120.600 119.741 0.859 RESID 18 (H): HA 4.550 4.550 4.338 0.212 RESID 18 (H): C 175.100 175.100 174.031 1.069 RESID 18 (H): CA 55.500 55.500 56.345 -0.845 RESID 18 (H): CB 29.300 29.300 29.995 -0.695 RESID 18 (H): H 8.510 8.510 7.778 0.732 RESID 19 (V): N 116.400 116.400 120.317 -3.917 RESID 19 (V): HA 4.260 4.260 4.065 0.195 RESID 19 (V): C 174.000 174.000 175.336 -1.336 RESID 19 (V): CA 61.900 61.900 62.085 -0.185 RESID 19 (V): CB 32.600 32.600 32.473 0.127 RESID 19 (V): H 6.830 6.830 8.106 -1.276 RESID 20 (S): N 119.000 119.000 122.192 -3.192 RESID 20 (S): HA 4.710 4.710 4.491 0.219 RESID 20 (S): C 175.900 175.900 175.858 0.042 RESID 20 (S): CA 55.800 55.800 57.373 -1.573 RESID 20 (S): CB 66.600 66.600 64.562 2.038 RESID 20 (S): H 8.850 8.850 8.188 0.662 RESID 21 (S): N 117.600 117.600 118.971 -1.371 RESID 21 (S): HA 3.880 3.880 4.048 -0.168 RESID 21 (S): C 176.200 176.200 176.542 -0.342 RESID 21 (S): CA 62.300 62.300 62.060 0.240 RESID 21 (S): CB 66.800 66.800 63.245 3.555 RESID 21 (S): H 9.100 9.100 8.951 0.149 RESID 22 (R): N 121.200 121.200 118.904 2.296 RESID 22 (R): HA 3.990 3.990 4.053 -0.063 RESID 22 (R): C 177.900 177.900 177.479 0.421 RESID 22 (R): CA 58.700 58.700 59.057 -0.357 RESID 22 (R): CB 29.600 29.600 29.544 0.056 RESID 22 (R): H 7.990 7.990 8.475 -0.485 RESID 23 (D): N 118.800 118.800 120.028 -1.228 RESID 23 (D): HA 4.390 4.390 4.491 -0.101 RESID 23 (D): C 179.200 179.200 178.839 0.361 RESID 23 (D): CA 57.300 57.300 57.032 0.268 RESID 23 (D): CB 41.000 41.000 40.124 0.876 RESID 23 (D): H 7.510 7.510 7.788 -0.278 RESID 24 (V): N 119.600 119.600 119.365 0.235 RESID 24 (V): HA 3.370 3.370 3.957 -0.587 RESID 24 (V): C 177.500 177.500 178.479 -0.979 RESID 24 (V): CA 66.900 66.900 65.494 1.406 RESID 24 (V): CB 31.400 31.400 30.779 0.621 RESID 24 (V): H 7.470 7.470 7.870 -0.400 RESID 25 (E): N 121.300 121.300 120.835 0.465 RESID 25 (E): HA 3.570 3.570 4.078 -0.508 RESID 25 (E): C 178.400 178.400 179.528 -1.128 RESID 25 (E): CA 60.600 60.600 59.990 0.610 RESID 25 (E): CB 29.600 29.600 29.718 -0.118 RESID 25 (E): H 8.610 8.610 8.445 0.165 RESID 26 (N): N 114.900 114.900 117.434 -2.534 RESID 26 (N): HA 4.310 4.310 4.592 -0.282 RESID 26 (N): C 177.400 177.400 177.722 -0.322 RESID 26 (N): CA 55.900 55.900 56.077 -0.177 RESID 26 (N): CB 37.900 37.900 38.593 -0.693 RESID 26 (N): H 8.230 8.230 8.166 0.064 RESID 27 (E): N 118.900 118.900 120.786 -1.886 RESID 27 (E): HA 4.140 4.140 4.058 0.082 RESID 27 (E): C 176.400 176.400 179.340 -2.940 RESID 27 (E): CA 57.400 57.400 59.495 -2.095 RESID 27 (E): CB 29.400 29.400 29.699 -0.299 RESID 27 (E): H 7.380 7.380 7.991 -0.611 RESID 28 (F): N 113.900 113.900 116.391 -2.491 RESID 28 (F): HA 4.550 4.550 4.676 -0.126 RESID 28 (F): C 176.300 176.300 177.205 -0.905 RESID 28 (F): CA 60.000 60.000 60.578 -0.578 RESID 28 (F): CB 40.800 40.800 39.183 1.617 RESID 28 (F): H 7.690 7.690 8.054 -0.364 RESID 29 (R): N 121.500 121.500 120.582 0.918 RESID 29 (R): HA 4.410 4.410 4.267 0.143 RESID 29 (R): C 177.100 177.100 178.311 -1.211 RESID 29 (R): CA 58.200 58.200 58.468 -0.268 RESID 29 (R): CB 29.300 29.300 29.563 -0.263 RESID 29 (R): H 8.170 8.170 8.116 0.054 RESID 30 (K): N 117.200 117.200 117.991 -0.791 RESID 30 (K): HA 3.830 3.830 4.069 -0.239 RESID 30 (K): C 177.100 177.100 178.141 -1.041 RESID 30 (K): CA 57.800 57.800 58.462 -0.663 RESID 30 (K): CB 31.100 31.100 31.914 -0.814 RESID 30 (K): H 7.630 7.630 7.857 -0.227 RESID 31 (Y): N 117.300 117.300 118.705 -1.405 RESID 31 (Y): HA 4.150 4.150 4.326 -0.176 RESID 31 (Y): C 174.400 174.400 176.521 -2.121 RESID 31 (Y): CA 59.900 59.900 60.452 -0.552 RESID 31 (Y): CB 37.900 37.900 39.142 -1.242 RESID 31 (Y): H 7.400 7.400 7.313 0.087 RESID 32 (G): N 104.200 104.200 103.724 0.476 RESID 32 (G): C 177.000 177.000 172.754 4.246 RESID 32 (G): CA 44.500 44.500 43.901 0.598 RESID 32 (G): H 7.260 7.260 7.505 -0.245 RESID 33 (N): N 115.300 115.300 120.679 -5.379 RESID 33 (N): HA 4.440 4.440 4.861 -0.421 RESID 33 (N): C 175.500 175.500 174.933 0.567 RESID 33 (N): CA 54.300 54.300 53.177 1.123 RESID 33 (N): CB 38.400 38.400 38.740 -0.340 RESID 33 (N): H 8.410 8.410 8.340 0.070 RESID 34 (I): N 126.800 126.800 123.936 2.864 RESID 34 (I): HA 3.790 3.790 4.267 -0.477 RESID 34 (I): C 175.600 175.600 174.720 0.880 RESID 34 (I): CA 61.300 61.300 61.655 -0.355 RESID 34 (I): CB 40.000 40.000 38.687 1.313 RESID 34 (I): H 8.100 8.100 8.110 -0.010 RESID 35 (L): N 127.400 127.400 128.495 -1.095 RESID 35 (L): HA 4.160 4.160 4.571 -0.411 RESID 35 (L): C 177.200 177.200 176.100 1.100 RESID 35 (L): CA 55.500 55.500 55.617 -0.117 RESID 35 (L): CB 42.700 42.700 43.615 -0.915 RESID 35 (L): H 8.760 8.760 8.733 0.027 RESID 36 (K): N 116.900 116.900 118.722 -1.822 RESID 36 (K): HA 4.240 4.240 4.511 -0.271 RESID 36 (K): C 173.600 173.600 173.629 -0.029 RESID 36 (K): CA 55.900 55.900 55.562 0.338 RESID 36 (K): CB 36.600 36.600 35.538 1.062 RESID 36 (K): H 7.100 7.100 7.940 -0.840 RESID 37 (C): N 125.300 125.300 123.303 1.997 RESID 37 (C): HA 4.700 4.700 5.203 -0.503 RESID 37 (C): C 171.600 171.600 173.286 -1.686 RESID 37 (C): CA 57.900 57.900 57.760 0.141 RESID 37 (C): CB 27.100 27.100 30.438 -3.338 RESID 37 (C): H 8.630 8.630 8.781 -0.151 RESID 38 (D): N 128.200 128.200 125.478 2.722 RESID 38 (D): HA 4.950 4.950 5.016 -0.066 RESID 38 (D): C 174.300 174.300 174.100 0.200 RESID 38 (D): CA 53.200 53.200 53.318 -0.118 RESID 38 (D): CB 44.300 44.300 44.931 -0.631 RESID 38 (D): H 8.420 8.420 8.516 -0.096 RESID 39 (V): N 123.600 123.600 122.721 0.879 RESID 39 (V): HA 4.300 4.300 4.529 -0.229 RESID 39 (V): C 175.000 175.000 174.120 0.880 RESID 39 (V): CA 61.700 61.700 60.661 1.039 RESID 39 (V): CB 33.100 33.100 33.069 0.031 RESID 39 (V): H 8.420 8.420 8.514 -0.094 RESID 40 (K): N 128.900 128.900 128.246 0.654 RESID 40 (K): HA 4.320 4.320 4.766 -0.446 RESID 40 (K): C 173.700 173.700 174.894 -1.194 RESID 40 (K): CA 53.900 53.900 54.947 -1.047 RESID 40 (K): CB 35.500 35.500 35.946 -0.446 RESID 40 (K): H 8.650 8.650 8.241 0.409 RESID 41 (K): N 117.800 117.800 122.431 -4.631 RESID 41 (K): HA 4.980 4.980 4.722 0.258 RESID 41 (K): C 177.800 177.800 175.633 2.167 RESID 41 (K): CA 54.600 54.600 54.601 -0.001 RESID 41 (K): CB 35.000 35.000 34.088 0.912 RESID 41 (K): H 7.920 7.920 8.398 -0.478 RESID 42 (T): N 113.000 113.000 116.220 -3.220 RESID 42 (T): HA 4.680 4.680 4.712 -0.032 RESID 42 (T): C 176.900 176.900 176.241 0.659 RESID 42 (T): CA 60.200 60.200 60.331 -0.131 RESID 42 (T): CB 71.600 71.600 69.897 1.703 RESID 42 (T): H 8.640 8.640 8.169 0.471 RESID 43 (V): N 120.000 120.000 123.274 -3.274 RESID 43 (V): HA 3.920 3.920 4.100 -0.180 RESID 43 (V): C 177.000 177.000 176.628 0.372 RESID 43 (V): CA 64.700 64.700 64.490 0.210 RESID 43 (V): CB 31.800 31.800 31.828 -0.028 RESID 43 (V): H 8.680 8.680 8.588 0.092 RESID 44 (S): N 113.500 113.500 114.978 -1.478 RESID 44 (S): HA 4.360 4.360 4.467 -0.107 RESID 44 (S): C 174.800 174.800 175.389 -0.589 RESID 44 (S): CA 58.400 58.400 57.758 0.642 RESID 44 (S): CB 63.500 63.500 62.892 0.608 RESID 44 (S): H 7.850 7.850 8.134 -0.284 RESID 45 (G): N 110.200 110.200 107.916 2.284 RESID 45 (G): C 173.500 173.500 173.685 -0.185 RESID 45 (G): CA 45.300 45.300 45.020 0.280 RESID 45 (G): H 7.810 7.810 7.626 0.184 RESID 46 (A): N 123.700 123.700 122.756 0.944 RESID 46 (A): HA 4.390 4.390 4.265 0.125 RESID 46 (A): C 176.100 176.100 175.351 0.749 RESID 46 (A): CA 51.900 51.900 51.637 0.263 RESID 46 (A): CB 19.800 19.800 19.654 0.146 RESID 46 (A): H 7.470 7.470 7.750 -0.280 RESID 47 (A): N 123.100 123.100 125.271 -2.171 RESID 47 (A): HA 5.200 5.200 4.220 0.980 RESID 47 (A): C 176.100 176.100 175.193 0.907 RESID 47 (A): CA 50.900 50.900 50.646 0.254 RESID 47 (A): CB 21.900 21.900 21.711 0.189 RESID 47 (A): H 8.350 8.350 7.980 0.370 RESID 48 (F): N 118.300 118.300 119.057 -0.757 RESID 48 (F): HA 5.030 5.030 5.274 -0.244 RESID 48 (F): C 171.600 171.600 174.216 -2.616 RESID 48 (F): CA 55.700 55.700 55.947 -0.247 RESID 48 (F): CB 41.200 41.200 43.144 -1.944 RESID 48 (F): H 8.550 8.550 8.302 0.248 RESID 49 (A): N 120.000 120.000 122.389 -2.389 RESID 49 (A): HA 5.330 5.330 4.823 0.507 RESID 49 (A): C 175.500 175.500 174.899 0.601 RESID 49 (A): CA 49.300 49.300 50.249 -0.949 RESID 49 (A): CB 23.700 23.700 22.666 1.034 RESID 49 (A): H 9.130 9.130 8.775 0.355 RESID 50 (F): N 115.900 115.900 122.046 -6.146 RESID 50 (F): HA 5.600 5.600 5.441 0.159 RESID 50 (F): C 176.000 176.000 173.338 2.662 RESID 50 (F): CA 56.500 56.500 54.302 2.198 RESID 50 (F): CB 42.200 42.200 42.615 -0.415 RESID 50 (F): H 8.100 8.100 8.065 0.035 RESID 51 (I): N 122.800 122.800 126.205 -3.405 RESID 51 (I): HA 4.450 4.450 4.271 0.179 RESID 51 (I): C 173.700 173.700 173.755 -0.055 RESID 51 (I): CA 60.200 60.200 60.125 0.075 RESID 51 (I): CB 40.700 40.700 39.457 1.243 RESID 51 (I): H 8.570 8.570 8.815 -0.245 RESID 52 (E): N 126.200 126.200 128.776 -2.576 RESID 52 (E): HA 4.770 4.770 4.940 -0.170 RESID 52 (E): C 175.300 175.300 175.019 0.281 RESID 52 (E): CA 54.700 54.700 54.106 0.594 RESID 52 (E): CB 31.500 31.500 31.200 0.301 RESID 52 (E): H 8.560 8.560 8.494 0.066 RESID 53 (F): N 125.500 125.500 124.210 1.290 RESID 53 (F): HA 4.800 4.800 5.126 -0.326 RESID 53 (F): C 175.400 175.400 174.350 1.050 RESID 53 (F): CA 58.200 58.200 54.231 3.969 RESID 53 (F): CB 40.900 40.900 40.531 0.369 RESID 53 (F): H 8.790 8.790 8.095 0.695 RESID 54 (E): N 120.500 120.500 119.514 0.986 RESID 54 (E): HA 3.930 3.930 4.213 -0.283 RESID 54 (E): C 175.300 175.300 176.264 -0.964 RESID 54 (E): CA 59.100 59.100 58.380 0.720 RESID 54 (E): CB 30.800 30.800 30.652 0.148 RESID 54 (E): H 8.180 8.180 8.602 -0.422 RESID 55 (D): N 117.100 117.100 118.738 -1.638 RESID 55 (D): HA 4.920 4.920 4.812 0.108 RESID 55 (D): C 176.400 176.400 175.147 1.253 RESID 55 (D): CA 52.400 52.400 53.275 -0.875 RESID 55 (D): CB 44.400 44.400 42.377 2.023 RESID 55 (D): H 8.590 8.590 8.096 0.494 RESID 56 (A): N 128.700 128.700 126.311 2.389 RESID 56 (A): HA 3.830 3.830 3.910 -0.080 RESID 56 (A): C 179.800 179.800 178.795 1.005 RESID 56 (A): CA 55.200 55.200 54.427 0.773 RESID 56 (A): CB 18.900 18.900 18.418 0.482 RESID 56 (A): H 8.820 8.820 8.680 0.140 RESID 57 (R): N 119.000 119.000 118.156 0.844 RESID 57 (R): HA 3.890 3.890 4.119 -0.229 RESID 57 (R): C 178.000 178.000 178.119 -0.119 RESID 57 (R): CA 58.900 58.900 58.844 0.056 RESID 57 (R): CB 29.300 29.300 29.742 -0.442 RESID 57 (R): H 8.910 8.910 8.356 0.554 RESID 58 (D): N 120.700 120.700 119.254 1.446 RESID 58 (D): HA 4.090 4.090 4.473 -0.383 RESID 58 (D): C 176.700 176.700 177.620 -0.920 RESID 58 (D): CA 56.500 56.500 57.149 -0.649 RESID 58 (D): CB 39.900 39.900 40.333 -0.433 RESID 58 (D): H 7.090 7.090 8.439 -1.349 RESID 59 (A): N 119.600 119.600 121.529 -1.929 RESID 59 (A): HA 3.080 3.080 4.029 -0.949 RESID 59 (A): C 178.100 178.100 178.579 -0.479 RESID 59 (A): CA 54.300 54.300 54.276 0.024 RESID 59 (A): CB 18.400 18.400 18.090 0.309 RESID 59 (A): H 6.520 6.520 8.139 -1.619 RESID 60 (A): N 117.700 117.700 120.955 -3.255 RESID 60 (A): HA 3.830 3.830 4.003 -0.173 RESID 60 (A): C 180.900 180.900 179.164 1.736 RESID 60 (A): CA 54.900 54.900 54.967 -0.067 RESID 60 (A): CB 17.700 17.700 18.232 -0.532 RESID 60 (A): H 7.410 7.410 7.822 -0.412 RESID 61 (D): N 119.900 119.900 119.719 0.181 RESID 61 (D): HA 4.210 4.210 4.250 -0.040 RESID 61 (D): C 176.700 176.700 178.336 -1.636 RESID 61 (D): CA 57.100 57.100 58.379 -1.279 RESID 61 (D): CB 40.100 40.100 40.331 -0.231 RESID 61 (D): H 7.610 7.610 7.931 -0.321 RESID 62 (A): N 122.100 122.100 120.562 1.538 RESID 62 (A): HA 2.420 2.420 3.839 -1.419 RESID 62 (A): C 179.300 179.300 179.154 0.146 RESID 62 (A): CA 54.600 54.600 54.335 0.265 RESID 62 (A): CB 19.100 19.100 17.759 1.341 RESID 62 (A): H 7.470 7.470 7.161 0.309 RESID 63 (I): N 116.900 116.900 118.581 -1.681 RESID 63 (I): HA 3.240 3.240 3.791 -0.551 RESID 63 (I): C 177.800 177.800 176.623 1.177 RESID 63 (I): CA 65.600 65.600 64.317 1.283 RESID 63 (I): CB 38.900 38.900 38.354 0.546 RESID 63 (I): H 7.620 7.620 7.798 -0.178 RESID 64 (K): N 117.500 117.500 116.839 0.661 RESID 64 (K): HA 3.900 3.900 3.994 -0.094 RESID 64 (K): C 178.900 178.900 179.301 -0.401 RESID 64 (K): CA 58.800 58.800 58.773 0.027 RESID 64 (K): CB 32.600 32.600 31.801 0.799 RESID 64 (K): H 7.510 7.510 7.921 -0.411 RESID 65 (E): N 113.700 113.700 119.045 -5.345 RESID 65 (E): HA 4.160 4.160 4.267 -0.107 RESID 65 (E): C 178.300 178.300 177.504 0.796 RESID 65 (E): CA 58.300 58.300 58.232 0.068 RESID 65 (E): CB 30.700 30.700 29.483 1.217 RESID 65 (E): H 7.900 7.900 7.932 -0.032 RESID 66 (K): N 114.500 114.500 118.566 -4.066 RESID 66 (K): HA 4.470 4.470 4.631 -0.161 RESID 66 (K): C 177.500 177.500 176.000 1.500 RESID 66 (K): CA 54.400 54.400 54.684 -0.284 RESID 66 (K): CB 33.000 33.000 31.802 1.198 RESID 66 (K): H 8.060 8.060 7.857 0.203 RESID 67 (D): N 118.800 118.800 119.909 -1.109 RESID 67 (D): HA 4.220 4.220 4.546 -0.326 RESID 67 (D): C 177.700 177.700 177.658 0.042 RESID 67 (D): CA 58.400 58.400 54.865 3.535 RESID 67 (D): CB 41.400 41.400 41.547 -0.147 RESID 67 (D): H 7.750 7.750 7.506 0.244 RESID 68 (G): N 115.800 115.800 109.124 6.676 RESID 68 (G): C 173.800 173.800 174.628 -0.828 RESID 68 (G): CA 45.900 45.900 44.767 1.133 RESID 68 (G): H 8.510 8.510 8.786 -0.276 RESID 69 (C): N 119.200 119.200 119.016 0.184 RESID 69 (C): HA 4.160 4.160 5.016 -0.856 RESID 69 (C): C 172.600 172.600 175.367 -2.767 RESID 69 (C): CA 58.000 58.000 58.364 -0.364 RESID 69 (C): CB 28.700 28.700 27.573 1.127 RESID 69 (C): H 7.890 7.890 8.110 -0.220 RESID 70 (D): N 122.300 122.300 124.912 -2.612 RESID 70 (D): HA 4.830 4.830 4.995 -0.165 RESID 70 (D): C 176.400 176.400 174.380 2.020 RESID 70 (D): CA 54.700 54.700 53.398 1.302 RESID 70 (D): CB 42.700 42.700 44.523 -1.823 RESID 70 (D): H 8.400 8.400 8.307 0.093 RESID 71 (F): N 127.800 127.800 119.160 8.640 RESID 71 (F): HA 4.600 4.600 4.775 -0.175 RESID 71 (F): C 173.600 173.600 174.702 -1.102 RESID 71 (F): CA 56.800 56.800 56.713 0.087 RESID 71 (F): CB 40.700 40.700 41.642 -0.942 RESID 71 (F): H 9.430 9.430 8.024 1.406 RESID 72 (E): N 123.600 123.600 124.554 -0.954 RESID 72 (E): HA 3.540 3.540 4.123 -0.583 RESID 72 (E): C 175.500 175.500 176.327 -0.827 RESID 72 (E): CA 56.700 56.700 56.446 0.255 RESID 72 (E): CB 27.300 27.300 28.468 -1.168 RESID 72 (E): H 8.930 8.930 9.361 -0.431 RESID 73 (G): N 105.100 105.100 105.394 -0.294 RESID 73 (G): C 174.100 174.100 174.645 -0.545 RESID 73 (G): CA 45.600 45.600 45.114 0.486 RESID 73 (G): H 8.340 8.340 8.671 -0.331 RESID 74 (N): N 121.000 121.000 119.196 1.804 RESID 74 (N): HA 4.760 4.760 4.875 -0.115 RESID 74 (N): C 174.000 174.000 173.453 0.547 RESID 74 (N): CA 50.900 50.900 52.514 -1.614 RESID 74 (N): CB 39.700 39.700 40.424 -0.724 RESID 74 (N): H 7.740 7.740 8.129 -0.389 RESID 75 (K): N 121.300 121.300 123.713 -2.413 RESID 75 (K): HA 4.470 4.470 4.528 -0.058 RESID 75 (K): C 176.900 176.900 175.497 1.403 RESID 75 (K): CA 55.300 55.300 55.939 -0.639 RESID 75 (K): CB 31.900 31.900 32.774 -0.874 RESID 75 (K): H 8.410 8.410 8.509 -0.099 RESID 76 (L): N 127.500 127.500 127.160 0.340 RESID 76 (L): HA 4.430 4.430 4.658 -0.228 RESID 76 (L): C 177.600 177.600 173.844 3.756 RESID 76 (L): CA 55.300 55.300 55.354 -0.054 RESID 76 (L): CB 43.100 43.100 44.534 -1.434 RESID 76 (L): H 8.950 8.950 8.819 0.131 RESID 77 (R): N 122.600 122.600 124.576 -1.976 RESID 77 (R): HA 4.900 4.900 4.759 0.141 RESID 77 (R): C 174.700 174.700 173.842 0.858 RESID 77 (R): CA 54.000 54.000 54.954 -0.954 RESID 77 (R): CB 32.300 32.300 30.954 1.346 RESID 77 (R): H 7.530 7.530 8.590 -1.060 RESID 78 (V): N 127.400 127.400 126.346 1.054 RESID 78 (V): HA 5.280 5.280 4.341 0.939 RESID 78 (V): C 174.200 174.200 174.453 -0.253 RESID 78 (V): CA 61.200 61.200 61.579 -0.379 RESID 78 (V): CB 33.400 33.400 33.705 -0.305 RESID 78 (V): H 9.530 9.530 8.664 0.866 RESID 79 (E): N 121.500 121.500 128.452 -6.952 RESID 79 (E): HA 4.710 4.710 4.731 -0.021 RESID 79 (E): C 174.600 174.600 174.392 0.208 RESID 79 (E): CA 53.900 53.900 54.688 -0.788 RESID 79 (E): CB 34.400 34.400 33.865 0.535 RESID 79 (E): H 8.960 8.960 8.825 0.135 RESID 80 (V): N 120.800 120.800 121.427 -0.627 RESID 80 (V): HA 4.370 4.370 4.303 0.067 RESID 80 (V): CA 61.000 61.000 59.133 1.867 RESID 80 (V): CB 32.100 32.100 32.002 0.098 RESID 80 (V): H 8.390 8.390 8.543 -0.153 RESID 81 (P): HA 4.260 4.260 4.364 -0.104 RESID 81 (P): C 176.100 176.100 175.302 0.798 RESID 81 (P): CA 63.100 63.100 62.883 0.217 RESID 81 (P): CB 32.100 32.100 31.394 0.706 RESID 82 (F): N 121.100 121.100 118.742 2.358 RESID 82 (F): HA 4.290 4.290 4.685 -0.395 RESID 82 (F): C 175.300 175.300 175.757 -0.457 RESID 82 (F): CA 58.100 58.100 56.291 1.809 RESID 82 (F): CB 39.400 39.400 38.997 0.403 RESID 82 (F): H 8.100 8.100 7.638 0.462 RESID 83 (N): N 120.500 120.500 123.414 -2.914 RESID 83 (N): HA 4.440 4.440 4.803 -0.363 RESID 83 (N): C 174.100 174.100 174.442 -0.342 RESID 83 (N): CA 52.700 52.700 52.955 -0.255 RESID 83 (N): CB 38.700 38.700 36.328 2.373 RESID 83 (N): H 8.070 8.070 8.666 -0.596 RESID 84 (A): N 124.200 124.200 120.129 4.071 RESID 84 (A): HA 4.080 4.080 4.563 -0.483 RESID 84 (A): C 177.100 177.100 175.412 1.688 RESID 84 (A): CA 52.400 52.400 52.685 -0.285 RESID 84 (A): CB 19.100 19.100 19.962 -0.862 RESID 84 (A): H 7.940 7.940 7.860 0.080 RESID 85 (R): N 119.900 119.900 119.389 0.511 RESID 85 (R): HA 4.150 4.150 4.619 -0.469 RESID 85 (R): C 175.200 175.200 174.742 0.458 RESID 85 (R): CA 56.000 56.000 56.433 -0.433 RESID 85 (R): CB 30.800 30.800 31.241 -0.441 RESID 85 (R): H 8.010 8.010 8.087 -0.077 N HA C CA CB H RESID 1 (M): 1.589 -0.550 1.095 0.168 -1.278 -0.246 RESID 2 (V): -1.389 -0.524 1.600 -0.048 -0.527 -0.151 RESID 3 (I): -1.960 -0.675 1.809 -0.332 -1.448 -0.316 RESID 4 (R): -1.401 -0.336 1.199 0.395 -1.053 0.064 RESID 5 (E): 2.209 0.033 0.052 -0.795 1.007 -0.217 RESID 6 (S): 2.203 -0.099 0.306 -0.677 0.155 0.167 RESID 7 (V): 1.954 0.476 1.301 -1.005 1.106 0.353 RESID 8 (S): -4.963 -0.663 -1.870 -0.759 -0.181 -0.262 RESID 9 (R): 1.458 0.450 -0.068 0.433 0.131 -0.856 RESID 10 (I): -5.087 0.729 -1.502 -1.299 -0.290 0.679 RESID 11 (Y): -5.214 0.612 -0.385 -1.886 1.627 0.427 RESID 12 (V): -2.161 -0.175 -0.546 -0.406 -0.237 0.251 RESID 13 (G): -0.355 ----- -0.407 0.015 ----- 0.919 RESID 14 (N): -0.453 0.042 0.903 -0.867 0.419 0.234 RESID 15 (L): -1.320 0.265 ----- 2.163 -0.631 -0.036 RESID 16 (P): ----- -0.549 -5.645 -0.543 0.070 ----- RESID 17 (S): -3.813 0.196 0.254 -0.704 1.512 -0.336 RESID 18 (H): 0.859 0.212 1.069 -0.845 -0.695 0.732 RESID 19 (V): -3.917 0.195 -1.336 -0.185 0.127 -1.276 RESID 20 (S): -3.192 0.219 0.042 -1.573 2.038 0.662 RESID 21 (S): -1.371 -0.168 -0.342 0.240 3.555 0.149 RESID 22 (R): 2.296 -0.063 0.421 -0.357 0.056 -0.485 RESID 23 (D): -1.228 -0.101 0.361 0.268 0.876 -0.278 RESID 24 (V): 0.235 -0.587 -0.979 1.406 0.621 -0.400 RESID 25 (E): 0.465 -0.508 -1.128 0.610 -0.118 0.165 RESID 26 (N): -2.534 -0.282 -0.322 -0.177 -0.693 0.064 RESID 27 (E): -1.886 0.082 -2.940 -2.095 -0.299 -0.611 RESID 28 (F): -2.491 -0.126 -0.905 -0.578 1.617 -0.364 RESID 29 (R): 0.918 0.143 -1.211 -0.268 -0.263 0.054 RESID 30 (K): -0.791 -0.239 -1.041 -0.663 -0.814 -0.227 RESID 31 (Y): -1.405 -0.176 -2.121 -0.552 -1.242 0.087 RESID 32 (G): 0.476 ----- 4.246 0.598 ----- -0.245 RESID 33 (N): -5.379 -0.421 0.567 1.123 -0.340 0.070 RESID 34 (I): 2.864 -0.477 0.880 -0.355 1.313 -0.010 RESID 35 (L): -1.095 -0.411 1.100 -0.117 -0.915 0.027 RESID 36 (K): -1.822 -0.271 -0.029 0.338 1.062 -0.840 RESID 37 (C): 1.997 -0.503 -1.686 0.141 -3.338 -0.151 RESID 38 (D): 2.722 -0.066 0.200 -0.118 -0.631 -0.096 RESID 39 (V): 0.879 -0.229 0.880 1.039 0.031 -0.094 RESID 40 (K): 0.654 -0.446 -1.194 -1.047 -0.446 0.409 RESID 41 (K): -4.631 0.258 2.167 -0.001 0.912 -0.478 RESID 42 (T): -3.220 -0.032 0.659 -0.131 1.703 0.471 RESID 43 (V): -3.274 -0.180 0.372 0.210 -0.028 0.092 RESID 44 (S): -1.478 -0.107 -0.589 0.642 0.608 -0.284 RESID 45 (G): 2.284 ----- -0.185 0.280 ----- 0.184 RESID 46 (A): 0.944 0.125 0.749 0.263 0.146 -0.280 RESID 47 (A): -2.171 0.980 0.907 0.254 0.189 0.370 RESID 48 (F): -0.757 -0.244 -2.616 -0.247 -1.944 0.248 RESID 49 (A): -2.389 0.507 0.601 -0.949 1.034 0.355 RESID 50 (F): -6.146 0.159 2.662 2.198 -0.415 0.035 RESID 51 (I): -3.405 0.179 -0.055 0.075 1.243 -0.245 RESID 52 (E): -2.576 -0.170 0.281 0.594 0.301 0.066 RESID 53 (F): 1.290 -0.326 1.050 3.969 0.369 0.695 RESID 54 (E): 0.986 -0.283 -0.964 0.720 0.148 -0.422 RESID 55 (D): -1.638 0.108 1.253 -0.875 2.023 0.494 RESID 56 (A): 2.389 -0.080 1.005 0.773 0.482 0.140 RESID 57 (R): 0.844 -0.229 -0.119 0.056 -0.442 0.554 RESID 58 (D): 1.446 -0.383 -0.920 -0.649 -0.433 -1.349 RESID 59 (A): -1.929 -0.949 -0.479 0.024 0.309 -1.619 RESID 60 (A): -3.255 -0.173 1.736 -0.067 -0.532 -0.412 RESID 61 (D): 0.181 -0.040 -1.636 -1.279 -0.231 -0.321 RESID 62 (A): 1.538 -1.419 0.146 0.265 1.341 0.309 RESID 63 (I): -1.681 -0.551 1.177 1.283 0.546 -0.178 RESID 64 (K): 0.661 -0.094 -0.401 0.027 0.799 -0.411 RESID 65 (E): -5.345 -0.107 0.796 0.068 1.217 -0.032 RESID 66 (K): -4.066 -0.161 1.500 -0.284 1.198 0.203 RESID 67 (D): -1.109 -0.326 0.042 3.535 -0.147 0.244 RESID 68 (G): 6.676 ----- -0.828 1.133 ----- -0.276 RESID 69 (C): 0.184 -0.856 -2.767 -0.364 1.127 -0.220 RESID 70 (D): -2.612 -0.165 2.020 1.302 -1.823 0.093 RESID 71 (F): 8.640 -0.175 -1.102 0.087 -0.942 1.406 RESID 72 (E): -0.954 -0.583 -0.827 0.255 -1.168 -0.431 RESID 73 (G): -0.294 ----- -0.545 0.486 ----- -0.331 RESID 74 (N): 1.804 -0.115 0.547 -1.614 -0.724 -0.389 RESID 75 (K): -2.413 -0.058 1.403 -0.639 -0.874 -0.099 RESID 76 (L): 0.340 -0.228 3.756 -0.054 -1.434 0.131 RESID 77 (R): -1.976 0.141 0.858 -0.954 1.346 -1.060 RESID 78 (V): 1.054 0.939 -0.253 -0.379 -0.305 0.866 RESID 79 (E): -6.952 -0.021 0.208 -0.788 0.535 0.135 RESID 80 (V): -0.627 0.067 ----- 1.867 0.098 -0.153 RESID 81 (P): ----- -0.104 0.798 0.217 0.706 ----- RESID 82 (F): 2.358 -0.395 -0.457 1.809 0.403 0.462 RESID 83 (N): -2.914 -0.363 -0.342 -0.255 2.373 -0.596 RESID 84 (A): 4.071 -0.483 1.688 -0.285 -0.862 0.080 RESID 85 (R): 0.511 -0.469 0.458 -0.433 -0.441 -0.077 DATA CS_STAT_INFO N RMS: 2.805 ppm Count: 83 Average Difference: 0.736 +/- 2.723 ppm DATA CS_STAT_INFO HA RMS: 0.422 ppm Count: 91 Average Difference: 0.119 +/- 0.407 ppm DATA CS_STAT_INFO C RMS: 1.426 ppm Count: 84 Average Difference: -0.085 +/- 1.432 ppm DATA CS_STAT_INFO CA RMS: 1.003 ppm Count: 86 Average Difference: -0.029 +/- 1.008 ppm DATA CS_STAT_INFO CB RMS: 1.123 ppm Count: 81 Average Difference: -0.092 +/- 1.126 ppm DATA CS_STAT_INFO HN RMS: 0.491 ppm Count: 83 Average Difference: 0.048 +/- 0.492 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 0 (H): HA 4.590 4.590 4.831 -0.241 RESID 0 (H): C 174.000 174.000 174.025 -0.025 RESID 0 (H): CA 55.300 55.300 55.718 -0.418 RESID 0 (H): CB 29.300 29.300 31.627 -2.327 RESID 1 (M): N 122.300 122.300 121.526 0.774 RESID 1 (M): HA 4.340 4.340 4.837 -0.497 RESID 1 (M): C 175.600 175.600 175.912 -0.312 RESID 1 (M): CA 55.600 55.600 55.000 0.600 RESID 1 (M): CB 32.800 32.800 33.789 -0.989 RESID 1 (M): H 8.320 8.320 8.510 -0.190 RESID 2 (V): N 123.700 123.700 123.617 0.083 RESID 2 (V): HA 3.960 3.960 4.424 -0.464 RESID 2 (V): C 175.600 175.600 175.170 0.430 RESID 2 (V): CA 62.300 62.300 61.926 0.374 RESID 2 (V): CB 32.800 32.800 32.700 0.100 RESID 2 (V): H 8.220 8.220 8.382 -0.162 RESID 3 (I): N 125.800 125.800 124.421 1.379 RESID 3 (I): HA 4.050 4.050 4.596 -0.546 RESID 3 (I): C 175.800 175.800 175.136 0.664 RESID 3 (I): CA 60.700 60.700 60.686 0.014 RESID 3 (I): CB 38.300 38.300 39.819 -1.518 RESID 3 (I): H 8.250 8.250 8.237 0.013 RESID 4 (R): N 126.200 126.200 124.927 1.273 RESID 4 (R): HA 4.180 4.180 4.578 -0.398 RESID 4 (R): C 175.900 175.900 175.697 0.203 RESID 4 (R): CA 56.000 56.000 55.556 0.444 RESID 4 (R): CB 30.700 30.700 31.580 -0.880 RESID 4 (R): H 8.380 8.380 8.430 -0.050 RESID 5 (E): N 122.400 122.400 121.016 1.384 RESID 5 (E): HA 4.140 4.140 4.162 -0.022 RESID 5 (E): C 176.100 176.100 175.346 0.754 RESID 5 (E): CA 56.600 56.600 56.631 -0.031 RESID 5 (E): CB 30.300 30.300 29.781 0.519 RESID 5 (E): H 8.410 8.410 8.690 -0.280 RESID 6 (S): N 116.900 116.900 117.520 -0.620 RESID 6 (S): HA 4.350 4.350 4.671 -0.321 RESID 6 (S): C 174.300 174.300 172.641 1.659 RESID 6 (S): CA 58.200 58.200 57.230 0.970 RESID 6 (S): CB 63.800 63.800 64.535 -0.735 RESID 6 (S): H 8.350 8.350 8.045 0.305 RESID 7 (V): N 119.700 119.700 120.370 -0.670 RESID 7 (V): HA 4.300 4.300 4.553 -0.253 RESID 7 (V): C 175.500 175.500 174.954 0.546 RESID 7 (V): CA 61.700 61.700 61.523 0.177 RESID 7 (V): CB 32.800 32.800 33.658 -0.858 RESID 7 (V): H 7.960 7.960 8.287 -0.327 RESID 8 (S): N 117.700 117.700 121.880 -4.180 RESID 8 (S): HA 4.240 4.240 4.667 -0.427 RESID 8 (S): C 172.500 172.500 173.754 -1.254 RESID 8 (S): CA 58.500 58.500 58.492 0.008 RESID 8 (S): CB 63.600 63.600 64.439 -0.839 RESID 8 (S): H 8.470 8.470 8.325 0.145 RESID 9 (R): N 123.200 123.200 121.995 1.205 RESID 9 (R): HA 5.500 5.500 5.050 0.450 RESID 9 (R): C 175.000 175.000 174.550 0.450 RESID 9 (R): CA 54.300 54.300 54.776 -0.476 RESID 9 (R): CB 33.400 33.400 34.035 -0.635 RESID 9 (R): H 7.500 7.500 8.475 -0.975 RESID 10 (I): N 114.600 114.600 117.446 -2.846 RESID 10 (I): HA 4.900 4.900 4.095 0.805 RESID 10 (I): C 173.000 173.000 173.844 -0.844 RESID 10 (I): CA 59.000 59.000 60.301 -1.302 RESID 10 (I): CB 40.900 40.900 41.818 -0.918 RESID 10 (I): H 8.910 8.910 7.862 1.048 RESID 11 (Y): N 123.600 123.600 128.673 -5.073 RESID 11 (Y): HA 4.940 4.940 4.915 0.025 RESID 11 (Y): C 173.000 173.000 173.460 -0.460 RESID 11 (Y): CA 55.900 55.900 56.550 -0.650 RESID 11 (Y): CB 40.900 40.900 40.864 0.036 RESID 11 (Y): H 9.000 9.000 8.693 0.307 RESID 12 (V): N 126.400 126.400 128.937 -2.537 RESID 12 (V): HA 4.560 4.560 4.888 -0.328 RESID 12 (V): C 174.100 174.100 173.692 0.408 RESID 12 (V): CA 60.200 60.200 59.892 0.308 RESID 12 (V): CB 33.400 33.400 33.592 -0.192 RESID 12 (V): H 8.390 8.390 8.303 0.087 RESID 13 (G): N 112.700 112.700 114.286 -1.586 RESID 13 (G): C 173.100 173.100 173.012 0.088 RESID 13 (G): CA 43.300 43.300 43.533 -0.233 RESID 13 (G): H 9.570 9.570 8.666 0.904 RESID 14 (N): N 114.100 114.100 115.581 -1.481 RESID 14 (N): HA 4.270 4.270 4.287 -0.017 RESID 14 (N): C 175.800 175.800 175.052 0.748 RESID 14 (N): CA 53.600 53.600 54.839 -1.239 RESID 14 (N): CB 37.700 37.700 37.542 0.158 RESID 14 (N): H 8.730 8.730 8.450 0.280 RESID 15 (L): N 116.000 116.000 114.782 1.218 RESID 15 (L): HA 4.990 4.990 4.767 0.223 RESID 15 (L): CA 55.600 55.600 52.575 3.025 RESID 15 (L): CB 41.600 41.600 41.976 -0.376 RESID 15 (L): H 7.240 7.240 7.663 -0.423 RESID 16 (P): HA 4.070 4.070 4.357 -0.287 RESID 16 (P): C 171.500 171.500 177.272 -5.772 RESID 16 (P): CA 62.500 62.500 63.058 -0.558 RESID 16 (P): CB 32.000 32.000 31.780 0.220 RESID 17 (S): N 115.200 115.200 117.772 -2.572 RESID 17 (S): HA 4.310 4.310 3.980 0.330 RESID 17 (S): C 174.200 174.200 173.800 0.400 RESID 17 (S): CA 58.200 58.200 59.096 -0.896 RESID 17 (S): CB 63.900 63.900 62.617 1.283 RESID 17 (S): H 8.400 8.400 8.351 0.049 RESID 18 (H): N 120.600 120.600 117.097 3.503 RESID 18 (H): HA 4.550 4.550 4.215 0.335 RESID 18 (H): C 175.100 175.100 174.587 0.513 RESID 18 (H): CA 55.500 55.500 55.556 -0.056 RESID 18 (H): CB 29.300 29.300 27.674 1.626 RESID 18 (H): H 8.510 8.510 7.725 0.785 RESID 19 (V): N 116.400 116.400 122.343 -5.943 RESID 19 (V): HA 4.260 4.260 3.882 0.378 RESID 19 (V): C 174.000 174.000 175.680 -1.680 RESID 19 (V): CA 61.900 61.900 63.377 -1.478 RESID 19 (V): CB 32.600 32.600 32.345 0.255 RESID 19 (V): H 6.830 6.830 8.323 -1.493 RESID 20 (S): N 119.000 119.000 124.312 -5.312 RESID 20 (S): HA 4.710 4.710 4.761 -0.051 RESID 20 (S): C 175.900 175.900 175.775 0.125 RESID 20 (S): CA 55.800 55.800 57.692 -1.892 RESID 20 (S): CB 66.600 66.600 64.536 2.064 RESID 20 (S): H 8.850 8.850 8.174 0.676 RESID 21 (S): N 117.600 117.600 119.532 -1.932 RESID 21 (S): HA 3.880 3.880 3.986 -0.106 RESID 21 (S): C 176.200 176.200 176.668 -0.468 RESID 21 (S): CA 62.300 62.300 61.634 0.666 RESID 21 (S): CB 66.800 66.800 62.915 3.885 RESID 21 (S): H 9.100 9.100 8.901 0.199 RESID 22 (R): N 121.200 121.200 122.056 -0.856 RESID 22 (R): HA 3.990 3.990 4.065 -0.075 RESID 22 (R): C 177.900 177.900 177.866 0.034 RESID 22 (R): CA 58.700 58.700 59.142 -0.442 RESID 22 (R): CB 29.600 29.600 29.610 -0.010 RESID 22 (R): H 7.990 7.990 8.511 -0.521 RESID 23 (D): N 118.800 118.800 119.775 -0.975 RESID 23 (D): HA 4.390 4.390 4.461 -0.071 RESID 23 (D): C 179.200 179.200 178.727 0.473 RESID 23 (D): CA 57.300 57.300 57.361 -0.061 RESID 23 (D): CB 41.000 41.000 40.734 0.266 RESID 23 (D): H 7.510 7.510 7.821 -0.311 RESID 24 (V): N 119.600 119.600 117.603 1.997 RESID 24 (V): HA 3.370 3.370 3.852 -0.482 RESID 24 (V): C 177.500 177.500 178.146 -0.646 RESID 24 (V): CA 66.900 66.900 66.052 0.848 RESID 24 (V): CB 31.400 31.400 30.625 0.775 RESID 24 (V): H 7.470 7.470 7.544 -0.074 RESID 25 (E): N 121.300 121.300 120.758 0.542 RESID 25 (E): HA 3.570 3.570 3.947 -0.377 RESID 25 (E): C 178.400 178.400 178.978 -0.578 RESID 25 (E): CA 60.600 60.600 59.768 0.832 RESID 25 (E): CB 29.600 29.600 29.315 0.285 RESID 25 (E): H 8.610 8.610 8.230 0.380 RESID 26 (N): N 114.900 114.900 118.403 -3.503 RESID 26 (N): HA 4.310 4.310 4.508 -0.198 RESID 26 (N): C 177.400 177.400 177.516 -0.116 RESID 26 (N): CA 55.900 55.900 56.478 -0.578 RESID 26 (N): CB 37.900 37.900 38.737 -0.837 RESID 26 (N): H 8.230 8.230 8.145 0.085 RESID 27 (E): N 118.900 118.900 119.726 -0.826 RESID 27 (E): HA 4.140 4.140 4.139 0.001 RESID 27 (E): C 176.400 176.400 179.573 -3.173 RESID 27 (E): CA 57.400 57.400 59.060 -1.660 RESID 27 (E): CB 29.400 29.400 29.865 -0.465 RESID 27 (E): H 7.380 7.380 8.036 -0.656 RESID 28 (F): N 113.900 113.900 118.023 -4.123 RESID 28 (F): HA 4.550 4.550 4.732 -0.182 RESID 28 (F): C 176.300 176.300 176.938 -0.638 RESID 28 (F): CA 60.000 60.000 61.093 -1.093 RESID 28 (F): CB 40.800 40.800 39.602 1.198 RESID 28 (F): H 7.690 7.690 8.172 -0.482 RESID 29 (R): N 121.500 121.500 121.085 0.415 RESID 29 (R): HA 4.410 4.410 4.100 0.310 RESID 29 (R): C 177.100 177.100 178.338 -1.238 RESID 29 (R): CA 58.200 58.200 58.800 -0.600 RESID 29 (R): CB 29.300 29.300 29.674 -0.374 RESID 29 (R): H 8.170 8.170 7.973 0.197 RESID 30 (K): N 117.200 117.200 119.433 -2.233 RESID 30 (K): HA 3.830 3.830 3.895 -0.065 RESID 30 (K): C 177.100 177.100 178.294 -1.194 RESID 30 (K): CA 57.800 57.800 58.308 -0.508 RESID 30 (K): CB 31.100 31.100 31.530 -0.430 RESID 30 (K): H 7.630 7.630 7.730 -0.100 RESID 31 (Y): N 117.300 117.300 117.612 -0.312 RESID 31 (Y): HA 4.150 4.150 4.322 -0.172 RESID 31 (Y): C 174.400 174.400 176.490 -2.090 RESID 31 (Y): CA 59.900 59.900 59.681 0.219 RESID 31 (Y): CB 37.900 37.900 39.283 -1.383 RESID 31 (Y): H 7.400 7.400 7.409 -0.009 RESID 32 (G): N 104.200 104.200 103.095 1.105 RESID 32 (G): C 177.000 177.000 171.470 5.530 RESID 32 (G): CA 44.500 44.500 43.122 1.378 RESID 32 (G): H 7.260 7.260 7.720 -0.460 RESID 33 (N): N 115.300 115.300 119.492 -4.192 RESID 33 (N): HA 4.440 4.440 4.566 -0.126 RESID 33 (N): C 175.500 175.500 174.932 0.568 RESID 33 (N): CA 54.300 54.300 52.500 1.800 RESID 33 (N): CB 38.400 38.400 38.883 -0.483 RESID 33 (N): H 8.410 8.410 8.550 -0.140 RESID 34 (I): N 126.800 126.800 126.032 0.768 RESID 34 (I): HA 3.790 3.790 4.490 -0.700 RESID 34 (I): C 175.600 175.600 175.682 -0.082 RESID 34 (I): CA 61.300 61.300 61.532 -0.232 RESID 34 (I): CB 40.000 40.000 37.965 2.035 RESID 34 (I): H 8.100 8.100 8.301 -0.201 RESID 35 (L): N 127.400 127.400 128.608 -1.208 RESID 35 (L): HA 4.160 4.160 4.606 -0.446 RESID 35 (L): C 177.200 177.200 176.529 0.671 RESID 35 (L): CA 55.500 55.500 55.224 0.276 RESID 35 (L): CB 42.700 42.700 42.522 0.178 RESID 35 (L): H 8.760 8.760 9.190 -0.430 RESID 36 (K): N 116.900 116.900 119.546 -2.646 RESID 36 (K): HA 4.240 4.240 4.629 -0.389 RESID 36 (K): C 173.600 173.600 174.228 -0.628 RESID 36 (K): CA 55.900 55.900 55.814 0.086 RESID 36 (K): CB 36.600 36.600 36.754 -0.154 RESID 36 (K): H 7.100 7.100 7.884 -0.784 RESID 37 (C): N 125.300 125.300 122.993 2.307 RESID 37 (C): HA 4.700 4.700 5.721 -1.021 RESID 37 (C): C 171.600 171.600 173.676 -2.076 RESID 37 (C): CA 57.900 57.900 56.443 1.457 RESID 37 (C): CB 27.100 27.100 29.021 -1.921 RESID 37 (C): H 8.630 8.630 8.810 -0.180 RESID 38 (D): N 128.200 128.200 125.296 2.904 RESID 38 (D): HA 4.950 4.950 4.986 -0.036 RESID 38 (D): C 174.300 174.300 174.652 -0.352 RESID 38 (D): CA 53.200 53.200 53.603 -0.403 RESID 38 (D): CB 44.300 44.300 44.585 -0.285 RESID 38 (D): H 8.420 8.420 8.734 -0.314 RESID 39 (V): N 123.600 123.600 122.482 1.118 RESID 39 (V): HA 4.300 4.300 4.261 0.039 RESID 39 (V): C 175.000 175.000 175.396 -0.396 RESID 39 (V): CA 61.700 61.700 61.949 -0.249 RESID 39 (V): CB 33.100 33.100 32.812 0.288 RESID 39 (V): H 8.420 8.420 8.550 -0.130 RESID 40 (K): N 128.900 128.900 129.140 -0.240 RESID 40 (K): HA 4.320 4.320 4.706 -0.386 RESID 40 (K): C 173.700 173.700 175.155 -1.455 RESID 40 (K): CA 53.900 53.900 54.993 -1.093 RESID 40 (K): CB 35.500 35.500 34.527 0.973 RESID 40 (K): H 8.650 8.650 8.107 0.543 RESID 41 (K): N 117.800 117.800 123.757 -5.957 RESID 41 (K): HA 4.980 4.980 4.583 0.397 RESID 41 (K): C 177.800 177.800 176.338 1.462 RESID 41 (K): CA 54.600 54.600 55.070 -0.470 RESID 41 (K): CB 35.000 35.000 33.572 1.428 RESID 41 (K): H 7.920 7.920 8.402 -0.482 RESID 42 (T): N 113.000 113.000 118.235 -5.235 RESID 42 (T): HA 4.680 4.680 4.675 0.005 RESID 42 (T): C 176.900 176.900 176.520 0.380 RESID 42 (T): CA 60.200 60.200 60.173 0.027 RESID 42 (T): CB 71.600 71.600 70.611 0.989 RESID 42 (T): H 8.640 8.640 8.095 0.545 RESID 43 (V): N 120.000 120.000 123.672 -3.672 RESID 43 (V): HA 3.920 3.920 4.000 -0.080 RESID 43 (V): C 177.000 177.000 176.680 0.320 RESID 43 (V): CA 64.700 64.700 64.425 0.275 RESID 43 (V): CB 31.800 31.800 31.767 0.033 RESID 43 (V): H 8.680 8.680 8.546 0.134 RESID 44 (S): N 113.500 113.500 115.050 -1.550 RESID 44 (S): HA 4.360 4.360 4.418 -0.058 RESID 44 (S): C 174.800 174.800 175.350 -0.550 RESID 44 (S): CA 58.400 58.400 57.799 0.601 RESID 44 (S): CB 63.500 63.500 62.531 0.969 RESID 44 (S): H 7.850 7.850 8.106 -0.256 RESID 45 (G): N 110.200 110.200 107.863 2.337 RESID 45 (G): C 173.500 173.500 173.305 0.195 RESID 45 (G): CA 45.300 45.300 45.115 0.185 RESID 45 (G): H 7.810 7.810 7.555 0.255 RESID 46 (A): N 123.700 123.700 122.694 1.006 RESID 46 (A): HA 4.390 4.390 4.341 0.049 RESID 46 (A): C 176.100 176.100 175.207 0.893 RESID 46 (A): CA 51.900 51.900 51.242 0.658 RESID 46 (A): CB 19.800 19.800 19.911 -0.111 RESID 46 (A): H 7.470 7.470 7.727 -0.257 RESID 47 (A): N 123.100 123.100 125.285 -2.185 RESID 47 (A): HA 5.200 5.200 4.175 1.025 RESID 47 (A): C 176.100 176.100 175.405 0.695 RESID 47 (A): CA 50.900 50.900 50.277 0.623 RESID 47 (A): CB 21.900 21.900 20.830 1.070 RESID 47 (A): H 8.350 8.350 8.052 0.298 RESID 48 (F): N 118.300 118.300 119.416 -1.116 RESID 48 (F): HA 5.030 5.030 5.370 -0.340 RESID 48 (F): C 171.600 171.600 174.104 -2.504 RESID 48 (F): CA 55.700 55.700 55.663 0.037 RESID 48 (F): CB 41.200 41.200 42.904 -1.704 RESID 48 (F): H 8.550 8.550 7.534 1.016 RESID 49 (A): N 120.000 120.000 122.924 -2.924 RESID 49 (A): HA 5.330 5.330 4.820 0.510 RESID 49 (A): C 175.500 175.500 175.008 0.492 RESID 49 (A): CA 49.300 49.300 50.201 -0.901 RESID 49 (A): CB 23.700 23.700 22.069 1.631 RESID 49 (A): H 9.130 9.130 8.616 0.514 RESID 50 (F): N 115.900 115.900 124.365 -8.465 RESID 50 (F): HA 5.600 5.600 5.505 0.095 RESID 50 (F): C 176.000 176.000 173.511 2.489 RESID 50 (F): CA 56.500 56.500 56.054 0.446 RESID 50 (F): CB 42.200 42.200 42.558 -0.358 RESID 50 (F): H 8.100 8.100 8.198 -0.098 RESID 51 (I): N 122.800 122.800 124.862 -2.062 RESID 51 (I): HA 4.450 4.450 4.755 -0.305 RESID 51 (I): C 173.700 173.700 174.091 -0.391 RESID 51 (I): CA 60.200 60.200 59.754 0.446 RESID 51 (I): CB 40.700 40.700 39.555 1.145 RESID 51 (I): H 8.570 8.570 8.116 0.454 RESID 52 (E): N 126.200 126.200 126.377 -0.177 RESID 52 (E): HA 4.770 4.770 4.891 -0.121 RESID 52 (E): C 175.300 175.300 175.536 -0.236 RESID 52 (E): CA 54.700 54.700 54.861 -0.161 RESID 52 (E): CB 31.500 31.500 31.100 0.400 RESID 52 (E): H 8.560 8.560 8.604 -0.044 RESID 53 (F): N 125.500 125.500 123.950 1.550 RESID 53 (F): HA 4.800 4.800 5.459 -0.659 RESID 53 (F): C 175.400 175.400 177.544 -2.144 RESID 53 (F): CA 58.200 58.200 53.944 4.256 RESID 53 (F): CB 40.900 40.900 41.625 -0.725 RESID 53 (F): H 8.790 8.790 8.576 0.214 RESID 54 (E): N 120.500 120.500 119.622 0.878 RESID 54 (E): HA 3.930 3.930 4.145 -0.215 RESID 54 (E): C 175.300 175.300 175.778 -0.478 RESID 54 (E): CA 59.100 59.100 58.394 0.706 RESID 54 (E): CB 30.800 30.800 30.197 0.603 RESID 54 (E): H 8.180 8.180 8.302 -0.122 RESID 55 (D): N 117.100 117.100 119.047 -1.947 RESID 55 (D): HA 4.920 4.920 4.778 0.142 RESID 55 (D): C 176.400 176.400 175.768 0.632 RESID 55 (D): CA 52.400 52.400 53.230 -0.830 RESID 55 (D): CB 44.400 44.400 42.526 1.874 RESID 55 (D): H 8.590 8.590 7.755 0.835 RESID 56 (A): N 128.700 128.700 127.891 0.809 RESID 56 (A): HA 3.830 3.830 3.599 0.231 RESID 56 (A): C 179.800 179.800 178.099 1.701 RESID 56 (A): CA 55.200 55.200 53.840 1.360 RESID 56 (A): CB 18.900 18.900 18.610 0.290 RESID 56 (A): H 8.820 8.820 8.585 0.235 RESID 57 (R): N 119.000 119.000 117.496 1.504 RESID 57 (R): HA 3.890 3.890 4.227 -0.337 RESID 57 (R): C 178.000 178.000 176.930 1.070 RESID 57 (R): CA 58.900 58.900 58.180 0.720 RESID 57 (R): CB 29.300 29.300 29.082 0.218 RESID 57 (R): H 8.910 8.910 8.231 0.679 RESID 58 (D): N 120.700 120.700 119.690 1.010 RESID 58 (D): HA 4.090 4.090 4.601 -0.511 RESID 58 (D): C 176.700 176.700 177.881 -1.181 RESID 58 (D): CA 56.500 56.500 57.169 -0.668 RESID 58 (D): CB 39.900 39.900 40.656 -0.756 RESID 58 (D): H 7.090 7.090 8.187 -1.097 RESID 59 (A): N 119.600 119.600 122.484 -2.884 RESID 59 (A): HA 3.080 3.080 4.151 -1.071 RESID 59 (A): C 178.100 178.100 178.859 -0.759 RESID 59 (A): CA 54.300 54.300 54.772 -0.472 RESID 59 (A): CB 18.400 18.400 18.759 -0.359 RESID 59 (A): H 6.520 6.520 7.784 -1.264 RESID 60 (A): N 117.700 117.700 120.991 -3.291 RESID 60 (A): HA 3.830 3.830 3.980 -0.150 RESID 60 (A): C 180.900 180.900 179.141 1.759 RESID 60 (A): CA 54.900 54.900 55.287 -0.387 RESID 60 (A): CB 17.700 17.700 18.243 -0.543 RESID 60 (A): H 7.410 7.410 8.218 -0.808 RESID 61 (D): N 119.900 119.900 119.277 0.623 RESID 61 (D): HA 4.210 4.210 4.217 -0.007 RESID 61 (D): C 176.700 176.700 178.169 -1.469 RESID 61 (D): CA 57.100 57.100 58.154 -1.054 RESID 61 (D): CB 40.100 40.100 40.340 -0.240 RESID 61 (D): H 7.610 7.610 7.826 -0.216 RESID 62 (A): N 122.100 122.100 121.200 0.900 RESID 62 (A): HA 2.420 2.420 3.427 -1.007 RESID 62 (A): C 179.300 179.300 179.226 0.074 RESID 62 (A): CA 54.600 54.600 54.394 0.206 RESID 62 (A): CB 19.100 19.100 17.650 1.450 RESID 62 (A): H 7.470 7.470 7.573 -0.103 RESID 63 (I): N 116.900 116.900 118.374 -1.474 RESID 63 (I): HA 3.240 3.240 3.786 -0.546 RESID 63 (I): C 177.800 177.800 177.686 0.114 RESID 63 (I): CA 65.600 65.600 64.236 1.365 RESID 63 (I): CB 38.900 38.900 38.196 0.704 RESID 63 (I): H 7.620 7.620 7.861 -0.240 RESID 64 (K): N 117.500 117.500 118.159 -0.659 RESID 64 (K): HA 3.900 3.900 4.162 -0.262 RESID 64 (K): C 178.900 178.900 179.065 -0.165 RESID 64 (K): CA 58.800 58.800 58.673 0.127 RESID 64 (K): CB 32.600 32.600 31.599 1.001 RESID 64 (K): H 7.510 7.510 7.959 -0.449 RESID 65 (E): N 113.700 113.700 119.212 -5.512 RESID 65 (E): HA 4.160 4.160 4.278 -0.118 RESID 65 (E): C 178.300 178.300 177.661 0.639 RESID 65 (E): CA 58.300 58.300 58.333 -0.033 RESID 65 (E): CB 30.700 30.700 29.344 1.356 RESID 65 (E): H 7.900 7.900 7.961 -0.061 RESID 66 (K): N 114.500 114.500 118.023 -3.523 RESID 66 (K): HA 4.470 4.470 4.599 -0.129 RESID 66 (K): C 177.500 177.500 175.656 1.844 RESID 66 (K): CA 54.400 54.400 55.474 -1.074 RESID 66 (K): CB 33.000 33.000 32.571 0.429 RESID 66 (K): H 8.060 8.060 7.650 0.410 RESID 67 (D): N 118.800 118.800 119.969 -1.169 RESID 67 (D): HA 4.220 4.220 4.486 -0.266 RESID 67 (D): C 177.700 177.700 177.492 0.208 RESID 67 (D): CA 58.400 58.400 54.718 3.682 RESID 67 (D): CB 41.400 41.400 41.505 -0.104 RESID 67 (D): H 7.750 7.750 7.394 0.356 RESID 68 (G): N 115.800 115.800 109.574 6.226 RESID 68 (G): C 173.800 173.800 174.448 -0.648 RESID 68 (G): CA 45.900 45.900 44.666 1.234 RESID 68 (G): H 8.510 8.510 8.764 -0.254 RESID 69 (C): N 119.200 119.200 118.559 0.641 RESID 69 (C): HA 4.160 4.160 4.790 -0.630 RESID 69 (C): C 172.600 172.600 174.957 -2.357 RESID 69 (C): CA 58.000 58.000 58.388 -0.388 RESID 69 (C): CB 28.700 28.700 27.761 0.939 RESID 69 (C): H 7.890 7.890 7.960 -0.070 RESID 70 (D): N 122.300 122.300 124.664 -2.364 RESID 70 (D): HA 4.830 4.830 4.302 0.528 RESID 70 (D): C 176.400 176.400 174.182 2.218 RESID 70 (D): CA 54.700 54.700 53.211 1.489 RESID 70 (D): CB 42.700 42.700 44.073 -1.373 RESID 70 (D): H 8.400 8.400 7.599 0.801 RESID 71 (F): N 127.800 127.800 118.600 9.200 RESID 71 (F): HA 4.600 4.600 4.724 -0.124 RESID 71 (F): C 173.600 173.600 175.086 -1.486 RESID 71 (F): CA 56.800 56.800 56.804 -0.004 RESID 71 (F): CB 40.700 40.700 41.224 -0.524 RESID 71 (F): H 9.430 9.430 7.879 1.551 RESID 72 (E): N 123.600 123.600 122.634 0.966 RESID 72 (E): HA 3.540 3.540 4.152 -0.612 RESID 72 (E): C 175.500 175.500 176.705 -1.205 RESID 72 (E): CA 56.700 56.700 56.971 -0.271 RESID 72 (E): CB 27.300 27.300 27.919 -0.619 RESID 72 (E): H 8.930 8.930 9.429 -0.499 RESID 73 (G): N 105.100 105.100 105.935 -0.835 RESID 73 (G): C 174.100 174.100 174.595 -0.495 RESID 73 (G): CA 45.600 45.600 45.008 0.592 RESID 73 (G): H 8.340 8.340 8.579 -0.239 RESID 74 (N): N 121.000 121.000 119.164 1.836 RESID 74 (N): HA 4.760 4.760 4.882 -0.122 RESID 74 (N): C 174.000 174.000 173.504 0.496 RESID 74 (N): CA 50.900 50.900 52.505 -1.605 RESID 74 (N): CB 39.700 39.700 40.892 -1.192 RESID 74 (N): H 7.740 7.740 8.148 -0.408 RESID 75 (K): N 121.300 121.300 123.894 -2.594 RESID 75 (K): HA 4.470 4.470 4.371 0.099 RESID 75 (K): C 176.900 176.900 175.344 1.556 RESID 75 (K): CA 55.300 55.300 56.236 -0.936 RESID 75 (K): CB 31.900 31.900 32.662 -0.762 RESID 75 (K): H 8.410 8.410 8.591 -0.181 RESID 76 (L): N 127.500 127.500 126.542 0.958 RESID 76 (L): HA 4.430 4.430 4.496 -0.066 RESID 76 (L): C 177.600 177.600 174.097 3.503 RESID 76 (L): CA 55.300 55.300 54.960 0.340 RESID 76 (L): CB 43.100 43.100 44.462 -1.362 RESID 76 (L): H 8.950 8.950 8.626 0.324 RESID 77 (R): N 122.600 122.600 123.331 -0.731 RESID 77 (R): HA 4.900 4.900 4.821 0.079 RESID 77 (R): C 174.700 174.700 173.950 0.750 RESID 77 (R): CA 54.000 54.000 55.014 -1.014 RESID 77 (R): CB 32.300 32.300 31.143 1.157 RESID 77 (R): H 7.530 7.530 8.500 -0.970 RESID 78 (V): N 127.400 127.400 126.893 0.507 RESID 78 (V): HA 5.280 5.280 4.456 0.824 RESID 78 (V): C 174.200 174.200 174.792 -0.592 RESID 78 (V): CA 61.200 61.200 61.408 -0.208 RESID 78 (V): CB 33.400 33.400 32.638 0.762 RESID 78 (V): H 9.530 9.530 8.658 0.872 RESID 79 (E): N 121.500 121.500 126.742 -5.242 RESID 79 (E): HA 4.710 4.710 4.692 0.018 RESID 79 (E): C 174.600 174.600 174.318 0.282 RESID 79 (E): CA 53.900 53.900 54.260 -0.360 RESID 79 (E): CB 34.400 34.400 34.360 0.040 RESID 79 (E): H 8.960 8.960 8.778 0.182 RESID 80 (V): N 120.800 120.800 120.851 -0.051 RESID 80 (V): HA 4.370 4.370 4.048 0.322 RESID 80 (V): CA 61.000 61.000 59.397 1.603 RESID 80 (V): CB 32.100 32.100 30.740 1.360 RESID 80 (V): H 8.390 8.390 8.341 0.049 RESID 81 (P): HA 4.260 4.260 4.486 -0.226 RESID 81 (P): C 176.100 176.100 176.070 0.030 RESID 81 (P): CA 63.100 63.100 63.271 -0.171 RESID 81 (P): CB 32.100 32.100 31.947 0.153 RESID 82 (F): N 121.100 121.100 115.902 5.198 RESID 82 (F): HA 4.290 4.290 4.613 -0.323 RESID 82 (F): C 175.300 175.300 174.554 0.746 RESID 82 (F): CA 58.100 58.100 56.236 1.864 RESID 82 (F): CB 39.400 39.400 38.356 1.044 RESID 82 (F): H 8.100 8.100 7.263 0.837 RESID 83 (N): N 120.500 120.500 119.477 1.023 RESID 83 (N): HA 4.440 4.440 4.463 -0.023 RESID 83 (N): C 174.100 174.100 175.085 -0.985 RESID 83 (N): CA 52.700 52.700 53.794 -1.094 RESID 83 (N): CB 38.700 38.700 37.589 1.111 RESID 83 (N): H 8.070 8.070 8.077 -0.007 RESID 84 (A): N 124.200 124.200 120.873 3.327 RESID 84 (A): HA 4.080 4.080 3.990 0.090 RESID 84 (A): C 177.100 177.100 177.404 -0.304 RESID 84 (A): CA 52.400 52.400 53.142 -0.742 RESID 84 (A): CB 19.100 19.100 18.794 0.306 RESID 84 (A): H 7.940 7.940 8.615 -0.675 RESID 85 (R): N 119.900 119.900 120.867 -0.967 RESID 85 (R): HA 4.150 4.150 4.413 -0.263 RESID 85 (R): C 175.200 175.200 176.287 -1.087 RESID 85 (R): CA 56.000 56.000 57.289 -1.289 RESID 85 (R): CB 30.800 30.800 30.262 0.538 RESID 85 (R): H 8.010 8.010 8.757 -0.747 N HA C CA CB H RESID 1 (M): 0.774 -0.497 -0.312 0.600 -0.989 -0.190 RESID 2 (V): 0.083 -0.464 0.430 0.374 0.100 -0.162 RESID 3 (I): 1.379 -0.546 0.664 0.014 -1.518 0.013 RESID 4 (R): 1.273 -0.398 0.203 0.444 -0.880 -0.050 RESID 5 (E): 1.384 -0.022 0.754 -0.031 0.519 -0.280 RESID 6 (S): -0.620 -0.321 1.659 0.970 -0.735 0.305 RESID 7 (V): -0.670 -0.253 0.546 0.177 -0.858 -0.327 RESID 8 (S): -4.180 -0.427 -1.254 0.008 -0.839 0.145 RESID 9 (R): 1.205 0.450 0.450 -0.476 -0.635 -0.975 RESID 10 (I): -2.846 0.805 -0.844 -1.302 -0.918 1.048 RESID 11 (Y): -5.073 0.025 -0.460 -0.650 0.036 0.307 RESID 12 (V): -2.537 -0.328 0.408 0.308 -0.192 0.087 RESID 13 (G): -1.586 ----- 0.088 -0.233 ----- 0.904 RESID 14 (N): -1.481 -0.017 0.748 -1.239 0.158 0.280 RESID 15 (L): 1.218 0.223 ----- 3.025 -0.376 -0.423 RESID 16 (P): ----- -0.287 -5.772 -0.558 0.220 ----- RESID 17 (S): -2.572 0.330 0.400 -0.896 1.283 0.049 RESID 18 (H): 3.503 0.335 0.513 -0.056 1.626 0.785 RESID 19 (V): -5.943 0.378 -1.680 -1.478 0.255 -1.493 RESID 20 (S): -5.312 -0.051 0.125 -1.892 2.064 0.676 RESID 21 (S): -1.932 -0.106 -0.468 0.666 3.885 0.199 RESID 22 (R): -0.856 -0.075 0.034 -0.442 -0.010 -0.521 RESID 23 (D): -0.975 -0.071 0.473 -0.061 0.266 -0.311 RESID 24 (V): 1.997 -0.482 -0.646 0.848 0.775 -0.074 RESID 25 (E): 0.542 -0.377 -0.578 0.832 0.285 0.380 RESID 26 (N): -3.503 -0.198 -0.116 -0.578 -0.837 0.085 RESID 27 (E): -0.826 0.001 -3.173 -1.660 -0.465 -0.656 RESID 28 (F): -4.123 -0.182 -0.638 -1.093 1.198 -0.482 RESID 29 (R): 0.415 0.310 -1.238 -0.600 -0.374 0.197 RESID 30 (K): -2.233 -0.065 -1.194 -0.508 -0.430 -0.100 RESID 31 (Y): -0.312 -0.172 -2.090 0.219 -1.383 -0.009 RESID 32 (G): 1.105 ----- 5.530 1.378 ----- -0.460 RESID 33 (N): -4.192 -0.126 0.568 1.800 -0.483 -0.140 RESID 34 (I): 0.768 -0.700 -0.082 -0.232 2.035 -0.201 RESID 35 (L): -1.208 -0.446 0.671 0.276 0.178 -0.430 RESID 36 (K): -2.646 -0.389 -0.628 0.086 -0.154 -0.784 RESID 37 (C): 2.307 -1.021 -2.076 1.457 -1.921 -0.180 RESID 38 (D): 2.904 -0.036 -0.352 -0.403 -0.285 -0.314 RESID 39 (V): 1.118 0.039 -0.396 -0.249 0.288 -0.130 RESID 40 (K): -0.240 -0.386 -1.455 -1.093 0.973 0.543 RESID 41 (K): -5.957 0.397 1.462 -0.470 1.428 -0.482 RESID 42 (T): -5.235 0.005 0.380 0.027 0.989 0.545 RESID 43 (V): -3.672 -0.080 0.320 0.275 0.033 0.134 RESID 44 (S): -1.550 -0.058 -0.550 0.601 0.969 -0.256 RESID 45 (G): 2.337 ----- 0.195 0.185 ----- 0.255 RESID 46 (A): 1.006 0.049 0.893 0.658 -0.111 -0.257 RESID 47 (A): -2.185 1.025 0.695 0.623 1.070 0.298 RESID 48 (F): -1.116 -0.340 -2.504 0.037 -1.704 1.016 RESID 49 (A): -2.924 0.510 0.492 -0.901 1.631 0.514 RESID 50 (F): -8.465 0.095 2.489 0.446 -0.358 -0.098 RESID 51 (I): -2.062 -0.305 -0.391 0.446 1.145 0.454 RESID 52 (E): -0.177 -0.121 -0.236 -0.161 0.400 -0.044 RESID 53 (F): 1.550 -0.659 -2.144 4.256 -0.725 0.214 RESID 54 (E): 0.878 -0.215 -0.478 0.706 0.603 -0.122 RESID 55 (D): -1.947 0.142 0.632 -0.830 1.874 0.835 RESID 56 (A): 0.809 0.231 1.701 1.360 0.290 0.235 RESID 57 (R): 1.504 -0.337 1.070 0.720 0.218 0.679 RESID 58 (D): 1.010 -0.511 -1.181 -0.668 -0.756 -1.097 RESID 59 (A): -2.884 -1.071 -0.759 -0.472 -0.359 -1.264 RESID 60 (A): -3.291 -0.150 1.759 -0.387 -0.543 -0.808 RESID 61 (D): 0.623 -0.007 -1.469 -1.054 -0.240 -0.216 RESID 62 (A): 0.900 -1.007 0.074 0.206 1.450 -0.103 RESID 63 (I): -1.474 -0.546 0.114 1.365 0.704 -0.240 RESID 64 (K): -0.659 -0.262 -0.165 0.127 1.001 -0.449 RESID 65 (E): -5.512 -0.118 0.639 -0.033 1.356 -0.061 RESID 66 (K): -3.523 -0.129 1.844 -1.074 0.429 0.410 RESID 67 (D): -1.169 -0.266 0.208 3.682 -0.104 0.356 RESID 68 (G): 6.226 ----- -0.648 1.234 ----- -0.254 RESID 69 (C): 0.641 -0.630 -2.357 -0.388 0.939 -0.070 RESID 70 (D): -2.364 0.528 2.218 1.489 -1.373 0.801 RESID 71 (F): 9.200 -0.124 -1.486 -0.004 -0.524 1.551 RESID 72 (E): 0.966 -0.612 -1.205 -0.271 -0.619 -0.499 RESID 73 (G): -0.835 ----- -0.495 0.592 ----- -0.239 RESID 74 (N): 1.836 -0.122 0.496 -1.605 -1.192 -0.408 RESID 75 (K): -2.594 0.099 1.556 -0.936 -0.762 -0.181 RESID 76 (L): 0.958 -0.066 3.503 0.340 -1.362 0.324 RESID 77 (R): -0.731 0.079 0.750 -1.014 1.157 -0.970 RESID 78 (V): 0.507 0.824 -0.592 -0.208 0.762 0.872 RESID 79 (E): -5.242 0.018 0.282 -0.360 0.040 0.182 RESID 80 (V): -0.051 0.322 ----- 1.603 1.360 0.049 RESID 81 (P): ----- -0.226 0.030 -0.171 0.153 ----- RESID 82 (F): 5.198 -0.323 0.746 1.864 1.044 0.837 RESID 83 (N): 1.023 -0.023 -0.985 -1.094 1.111 -0.007 RESID 84 (A): 3.327 0.090 -0.304 -0.742 0.306 -0.675 RESID 85 (R): -0.967 -0.263 -1.087 -1.289 0.538 -0.747 DATA CS_STAT_INFO N RMS: 2.918 ppm Count: 83 Average Difference: 0.723 +/- 2.844 ppm DATA CS_STAT_INFO HA RMS: 0.423 ppm Count: 91 Average Difference: 0.106 +/- 0.411 ppm DATA CS_STAT_INFO C RMS: 1.434 ppm Count: 84 Average Difference: 0.068 +/- 1.441 ppm DATA CS_STAT_INFO CA RMS: 1.074 ppm Count: 86 Average Difference: -0.070 +/- 1.078 ppm DATA CS_STAT_INFO CB RMS: 1.047 ppm Count: 81 Average Difference: -0.146 +/- 1.043 ppm DATA CS_STAT_INFO HN RMS: 0.544 ppm Count: 83 Average Difference: 0.020 +/- 0.547 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 0 (H): HA 4.590 4.590 4.842 -0.252 RESID 0 (H): C 174.000 174.000 174.042 -0.042 RESID 0 (H): CA 55.300 55.300 56.342 -1.042 RESID 0 (H): CB 29.300 29.300 31.265 -1.965 RESID 1 (M): N 122.300 122.300 122.294 0.006 RESID 1 (M): HA 4.340 4.340 4.762 -0.422 RESID 1 (M): C 175.600 175.600 175.057 0.543 RESID 1 (M): CA 55.600 55.600 54.357 1.243 RESID 1 (M): CB 32.800 32.800 35.739 -2.939 RESID 1 (M): H 8.320 8.320 8.456 -0.136 RESID 2 (V): N 123.700 123.700 119.952 3.748 RESID 2 (V): HA 3.960 3.960 4.476 -0.516 RESID 2 (V): C 175.600 175.600 175.070 0.530 RESID 2 (V): CA 62.300 62.300 61.663 0.637 RESID 2 (V): CB 32.800 32.800 32.303 0.497 RESID 2 (V): H 8.220 8.220 8.204 0.016 RESID 3 (I): N 125.800 125.800 121.509 4.291 RESID 3 (I): HA 4.050 4.050 4.534 -0.484 RESID 3 (I): C 175.800 175.800 175.383 0.417 RESID 3 (I): CA 60.700 60.700 60.728 -0.028 RESID 3 (I): CB 38.300 38.300 39.703 -1.403 RESID 3 (I): H 8.250 8.250 8.140 0.110 RESID 4 (R): N 126.200 126.200 126.375 -0.175 RESID 4 (R): HA 4.180 4.180 4.545 -0.365 RESID 4 (R): C 175.900 175.900 175.542 0.358 RESID 4 (R): CA 56.000 56.000 56.105 -0.105 RESID 4 (R): CB 30.700 30.700 31.511 -0.811 RESID 4 (R): H 8.380 8.380 8.529 -0.149 RESID 5 (E): N 122.400 122.400 121.310 1.090 RESID 5 (E): HA 4.140 4.140 4.203 -0.063 RESID 5 (E): C 176.100 176.100 175.277 0.823 RESID 5 (E): CA 56.600 56.600 56.789 -0.190 RESID 5 (E): CB 30.300 30.300 29.235 1.065 RESID 5 (E): H 8.410 8.410 8.597 -0.187 RESID 6 (S): N 116.900 116.900 115.859 1.041 RESID 6 (S): HA 4.350 4.350 4.804 -0.454 RESID 6 (S): C 174.300 174.300 172.819 1.481 RESID 6 (S): CA 58.200 58.200 57.091 1.109 RESID 6 (S): CB 63.800 63.800 64.440 -0.640 RESID 6 (S): H 8.350 8.350 8.160 0.190 RESID 7 (V): N 119.700 119.700 122.701 -3.001 RESID 7 (V): HA 4.300 4.300 4.524 -0.224 RESID 7 (V): C 175.500 175.500 175.032 0.468 RESID 7 (V): CA 61.700 61.700 61.388 0.312 RESID 7 (V): CB 32.800 32.800 32.246 0.554 RESID 7 (V): H 7.960 7.960 8.270 -0.310 RESID 8 (S): N 117.700 117.700 121.819 -4.119 RESID 8 (S): HA 4.240 4.240 4.789 -0.549 RESID 8 (S): C 172.500 172.500 173.781 -1.281 RESID 8 (S): CA 58.500 58.500 58.482 0.018 RESID 8 (S): CB 63.600 63.600 63.579 0.021 RESID 8 (S): H 8.470 8.470 8.671 -0.201 RESID 9 (R): N 123.200 123.200 123.538 -0.338 RESID 9 (R): HA 5.500 5.500 5.152 0.348 RESID 9 (R): C 175.000 175.000 174.633 0.367 RESID 9 (R): CA 54.300 54.300 54.462 -0.161 RESID 9 (R): CB 33.400 33.400 33.738 -0.338 RESID 9 (R): H 7.500 7.500 8.724 -1.224 RESID 10 (I): N 114.600 114.600 119.348 -4.748 RESID 10 (I): HA 4.900 4.900 4.396 0.504 RESID 10 (I): C 173.000 173.000 174.350 -1.350 RESID 10 (I): CA 59.000 59.000 60.259 -1.259 RESID 10 (I): CB 40.900 40.900 41.939 -1.039 RESID 10 (I): H 8.910 8.910 8.473 0.437 RESID 11 (Y): N 123.600 123.600 128.875 -5.275 RESID 11 (Y): HA 4.940 4.940 4.686 0.254 RESID 11 (Y): C 173.000 173.000 173.566 -0.566 RESID 11 (Y): CA 55.900 55.900 56.628 -0.728 RESID 11 (Y): CB 40.900 40.900 40.463 0.437 RESID 11 (Y): H 9.000 9.000 8.825 0.175 RESID 12 (V): N 126.400 126.400 128.206 -1.806 RESID 12 (V): HA 4.560 4.560 4.734 -0.174 RESID 12 (V): C 174.100 174.100 174.756 -0.656 RESID 12 (V): CA 60.200 60.200 60.474 -0.274 RESID 12 (V): CB 33.400 33.400 32.723 0.677 RESID 12 (V): H 8.390 8.390 8.136 0.254 RESID 13 (G): N 112.700 112.700 112.253 0.447 RESID 13 (G): C 173.100 173.100 173.242 -0.142 RESID 13 (G): CA 43.300 43.300 43.123 0.177 RESID 13 (G): H 9.570 9.570 8.556 1.014 RESID 14 (N): N 114.100 114.100 115.711 -1.611 RESID 14 (N): HA 4.270 4.270 4.163 0.107 RESID 14 (N): C 175.800 175.800 175.082 0.718 RESID 14 (N): CA 53.600 53.600 54.531 -0.931 RESID 14 (N): CB 37.700 37.700 37.178 0.521 RESID 14 (N): H 8.730 8.730 8.407 0.323 RESID 15 (L): N 116.000 116.000 115.304 0.696 RESID 15 (L): HA 4.990 4.990 4.649 0.341 RESID 15 (L): CA 55.600 55.600 53.404 2.196 RESID 15 (L): CB 41.600 41.600 41.908 -0.308 RESID 15 (L): H 7.240 7.240 7.596 -0.356 RESID 16 (P): HA 4.070 4.070 4.496 -0.426 RESID 16 (P): C 171.500 171.500 176.135 -4.635 RESID 16 (P): CA 62.500 62.500 63.266 -0.766 RESID 16 (P): CB 32.000 32.000 31.543 0.457 RESID 17 (S): N 115.200 115.200 118.056 -2.856 RESID 17 (S): HA 4.310 4.310 4.087 0.223 RESID 17 (S): C 174.200 174.200 173.426 0.774 RESID 17 (S): CA 58.200 58.200 58.639 -0.439 RESID 17 (S): CB 63.900 63.900 62.247 1.653 RESID 17 (S): H 8.400 8.400 8.245 0.155 RESID 18 (H): N 120.600 120.600 120.054 0.546 RESID 18 (H): HA 4.550 4.550 4.397 0.153 RESID 18 (H): C 175.100 175.100 175.037 0.063 RESID 18 (H): CA 55.500 55.500 55.452 0.048 RESID 18 (H): CB 29.300 29.300 30.193 -0.893 RESID 18 (H): H 8.510 8.510 8.242 0.268 RESID 19 (V): N 116.400 116.400 125.177 -8.777 RESID 19 (V): HA 4.260 4.260 4.012 0.248 RESID 19 (V): C 174.000 174.000 175.293 -1.293 RESID 19 (V): CA 61.900 61.900 62.141 -0.241 RESID 19 (V): CB 32.600 32.600 32.221 0.379 RESID 19 (V): H 6.830 6.830 8.383 -1.553 RESID 20 (S): N 119.000 119.000 123.723 -4.723 RESID 20 (S): HA 4.710 4.710 4.760 -0.050 RESID 20 (S): C 175.900 175.900 175.796 0.104 RESID 20 (S): CA 55.800 55.800 57.928 -2.128 RESID 20 (S): CB 66.600 66.600 64.573 2.027 RESID 20 (S): H 8.850 8.850 8.128 0.722 RESID 21 (S): N 117.600 117.600 119.277 -1.677 RESID 21 (S): HA 3.880 3.880 3.953 -0.073 RESID 21 (S): C 176.200 176.200 176.541 -0.341 RESID 21 (S): CA 62.300 62.300 61.452 0.848 RESID 21 (S): CB 66.800 66.800 62.917 3.883 RESID 21 (S): H 9.100 9.100 8.951 0.149 RESID 22 (R): N 121.200 121.200 120.176 1.024 RESID 22 (R): HA 3.990 3.990 3.991 -0.001 RESID 22 (R): C 177.900 177.900 178.394 -0.494 RESID 22 (R): CA 58.700 58.700 59.108 -0.408 RESID 22 (R): CB 29.600 29.600 29.349 0.251 RESID 22 (R): H 7.990 7.990 8.403 -0.413 RESID 23 (D): N 118.800 118.800 119.984 -1.184 RESID 23 (D): HA 4.390 4.390 4.508 -0.118 RESID 23 (D): C 179.200 179.200 178.610 0.590 RESID 23 (D): CA 57.300 57.300 57.296 0.004 RESID 23 (D): CB 41.000 41.000 40.922 0.078 RESID 23 (D): H 7.510 7.510 7.848 -0.338 RESID 24 (V): N 119.600 119.600 117.841 1.759 RESID 24 (V): HA 3.370 3.370 3.686 -0.316 RESID 24 (V): C 177.500 177.500 178.271 -0.771 RESID 24 (V): CA 66.900 66.900 66.051 0.849 RESID 24 (V): CB 31.400 31.400 30.429 0.971 RESID 24 (V): H 7.470 7.470 7.579 -0.109 RESID 25 (E): N 121.300 121.300 120.706 0.594 RESID 25 (E): HA 3.570 3.570 3.901 -0.331 RESID 25 (E): C 178.400 178.400 179.161 -0.761 RESID 25 (E): CA 60.600 60.600 59.799 0.801 RESID 25 (E): CB 29.600 29.600 29.511 0.089 RESID 25 (E): H 8.610 8.610 8.286 0.324 RESID 26 (N): N 114.900 114.900 117.323 -2.423 RESID 26 (N): HA 4.310 4.310 4.553 -0.243 RESID 26 (N): C 177.400 177.400 177.896 -0.496 RESID 26 (N): CA 55.900 55.900 56.122 -0.222 RESID 26 (N): CB 37.900 37.900 38.591 -0.691 RESID 26 (N): H 8.230 8.230 8.096 0.134 RESID 27 (E): N 118.900 118.900 119.667 -0.767 RESID 27 (E): HA 4.140 4.140 4.215 -0.075 RESID 27 (E): C 176.400 176.400 177.771 -1.371 RESID 27 (E): CA 57.400 57.400 58.267 -0.868 RESID 27 (E): CB 29.400 29.400 29.668 -0.268 RESID 27 (E): H 7.380 7.380 8.030 -0.650 RESID 28 (F): N 113.900 113.900 114.862 -0.962 RESID 28 (F): HA 4.550 4.550 3.463 1.087 RESID 28 (F): C 176.300 176.300 177.708 -1.408 RESID 28 (F): CA 60.000 60.000 59.320 0.680 RESID 28 (F): CB 40.800 40.800 39.413 1.387 RESID 28 (F): H 7.690 7.690 7.774 -0.084 RESID 29 (R): N 121.500 121.500 121.572 -0.072 RESID 29 (R): HA 4.410 4.410 4.125 0.285 RESID 29 (R): C 177.100 177.100 178.146 -1.046 RESID 29 (R): CA 58.200 58.200 58.375 -0.175 RESID 29 (R): CB 29.300 29.300 28.969 0.331 RESID 29 (R): H 8.170 8.170 8.018 0.152 RESID 30 (K): N 117.200 117.200 120.428 -3.228 RESID 30 (K): HA 3.830 3.830 4.076 -0.246 RESID 30 (K): C 177.100 177.100 178.358 -1.258 RESID 30 (K): CA 57.800 57.800 58.562 -0.762 RESID 30 (K): CB 31.100 31.100 31.969 -0.869 RESID 30 (K): H 7.630 7.630 7.781 -0.151 RESID 31 (Y): N 117.300 117.300 115.661 1.639 RESID 31 (Y): HA 4.150 4.150 4.359 -0.209 RESID 31 (Y): C 174.400 174.400 176.656 -2.256 RESID 31 (Y): CA 59.900 59.900 58.271 1.629 RESID 31 (Y): CB 37.900 37.900 39.044 -1.143 RESID 31 (Y): H 7.400 7.400 7.729 -0.329 RESID 32 (G): N 104.200 104.200 104.242 -0.042 RESID 32 (G): C 177.000 177.000 172.497 4.503 RESID 32 (G): CA 44.500 44.500 44.642 -0.142 RESID 32 (G): H 7.260 7.260 7.186 0.074 RESID 33 (N): N 115.300 115.300 117.793 -2.493 RESID 33 (N): HA 4.440 4.440 4.400 0.040 RESID 33 (N): C 175.500 175.500 173.941 1.559 RESID 33 (N): CA 54.300 54.300 53.607 0.693 RESID 33 (N): CB 38.400 38.400 38.630 -0.230 RESID 33 (N): H 8.410 8.410 7.698 0.712 RESID 34 (I): N 126.800 126.800 124.368 2.432 RESID 34 (I): HA 3.790 3.790 4.693 -0.903 RESID 34 (I): C 175.600 175.600 175.643 -0.043 RESID 34 (I): CA 61.300 61.300 61.231 0.069 RESID 34 (I): CB 40.000 40.000 38.221 1.780 RESID 34 (I): H 8.100 8.100 8.468 -0.368 RESID 35 (L): N 127.400 127.400 128.013 -0.613 RESID 35 (L): HA 4.160 4.160 4.597 -0.437 RESID 35 (L): C 177.200 177.200 176.377 0.823 RESID 35 (L): CA 55.500 55.500 55.199 0.301 RESID 35 (L): CB 42.700 42.700 42.517 0.183 RESID 35 (L): H 8.760 8.760 8.957 -0.197 RESID 36 (K): N 116.900 116.900 119.926 -3.026 RESID 36 (K): HA 4.240 4.240 4.569 -0.329 RESID 36 (K): C 173.600 173.600 174.004 -0.404 RESID 36 (K): CA 55.900 55.900 55.665 0.235 RESID 36 (K): CB 36.600 36.600 36.419 0.181 RESID 36 (K): H 7.100 7.100 7.584 -0.484 RESID 37 (C): N 125.300 125.300 123.019 2.281 RESID 37 (C): HA 4.700 4.700 5.449 -0.749 RESID 37 (C): C 171.600 171.600 173.439 -1.839 RESID 37 (C): CA 57.900 57.900 56.801 1.099 RESID 37 (C): CB 27.100 27.100 29.816 -2.716 RESID 37 (C): H 8.630 8.630 8.648 -0.018 RESID 38 (D): N 128.200 128.200 125.088 3.112 RESID 38 (D): HA 4.950 4.950 4.945 0.005 RESID 38 (D): C 174.300 174.300 174.473 -0.173 RESID 38 (D): CA 53.200 53.200 53.271 -0.071 RESID 38 (D): CB 44.300 44.300 44.552 -0.252 RESID 38 (D): H 8.420 8.420 8.636 -0.216 RESID 39 (V): N 123.600 123.600 122.695 0.905 RESID 39 (V): HA 4.300 4.300 4.493 -0.193 RESID 39 (V): C 175.000 175.000 174.904 0.096 RESID 39 (V): CA 61.700 61.700 61.223 0.477 RESID 39 (V): CB 33.100 33.100 32.761 0.339 RESID 39 (V): H 8.420 8.420 8.542 -0.122 RESID 40 (K): N 128.900 128.900 128.734 0.166 RESID 40 (K): HA 4.320 4.320 4.700 -0.380 RESID 40 (K): C 173.700 173.700 175.252 -1.552 RESID 40 (K): CA 53.900 53.900 55.119 -1.219 RESID 40 (K): CB 35.500 35.500 34.668 0.832 RESID 40 (K): H 8.650 8.650 8.059 0.591 RESID 41 (K): N 117.800 117.800 123.815 -6.015 RESID 41 (K): HA 4.980 4.980 4.645 0.335 RESID 41 (K): C 177.800 177.800 175.215 2.585 RESID 41 (K): CA 54.600 54.600 54.563 0.037 RESID 41 (K): CB 35.000 35.000 33.880 1.120 RESID 41 (K): H 7.920 7.920 8.360 -0.440 RESID 42 (T): N 113.000 113.000 116.521 -3.521 RESID 42 (T): HA 4.680 4.680 4.684 -0.004 RESID 42 (T): C 176.900 176.900 176.189 0.711 RESID 42 (T): CA 60.200 60.200 60.329 -0.129 RESID 42 (T): CB 71.600 71.600 70.141 1.460 RESID 42 (T): H 8.640 8.640 8.204 0.436 RESID 43 (V): N 120.000 120.000 123.600 -3.600 RESID 43 (V): HA 3.920 3.920 4.037 -0.117 RESID 43 (V): C 177.000 177.000 176.526 0.474 RESID 43 (V): CA 64.700 64.700 64.309 0.391 RESID 43 (V): CB 31.800 31.800 31.624 0.176 RESID 43 (V): H 8.680 8.680 8.522 0.158 RESID 44 (S): N 113.500 113.500 115.386 -1.886 RESID 44 (S): HA 4.360 4.360 4.430 -0.070 RESID 44 (S): C 174.800 174.800 175.655 -0.855 RESID 44 (S): CA 58.400 58.400 58.044 0.356 RESID 44 (S): CB 63.500 63.500 62.539 0.961 RESID 44 (S): H 7.850 7.850 8.136 -0.286 RESID 45 (G): N 110.200 110.200 107.900 2.300 RESID 45 (G): C 173.500 173.500 173.308 0.192 RESID 45 (G): CA 45.300 45.300 45.186 0.114 RESID 45 (G): H 7.810 7.810 7.552 0.258 RESID 46 (A): N 123.700 123.700 122.673 1.027 RESID 46 (A): HA 4.390 4.390 4.346 0.044 RESID 46 (A): C 176.100 176.100 175.306 0.794 RESID 46 (A): CA 51.900 51.900 51.210 0.690 RESID 46 (A): CB 19.800 19.800 19.861 -0.061 RESID 46 (A): H 7.470 7.470 7.731 -0.261 RESID 47 (A): N 123.100 123.100 125.000 -1.900 RESID 47 (A): HA 5.200 5.200 4.176 1.024 RESID 47 (A): C 176.100 176.100 175.138 0.962 RESID 47 (A): CA 50.900 50.900 50.642 0.258 RESID 47 (A): CB 21.900 21.900 21.082 0.818 RESID 47 (A): H 8.350 8.350 8.148 0.202 RESID 48 (F): N 118.300 118.300 119.017 -0.717 RESID 48 (F): HA 5.030 5.030 5.457 -0.427 RESID 48 (F): C 171.600 171.600 174.452 -2.852 RESID 48 (F): CA 55.700 55.700 55.570 0.130 RESID 48 (F): CB 41.200 41.200 43.139 -1.939 RESID 48 (F): H 8.550 8.550 8.009 0.541 RESID 49 (A): N 120.000 120.000 122.637 -2.637 RESID 49 (A): HA 5.330 5.330 4.696 0.634 RESID 49 (A): C 175.500 175.500 175.108 0.392 RESID 49 (A): CA 49.300 49.300 50.258 -0.958 RESID 49 (A): CB 23.700 23.700 22.108 1.592 RESID 49 (A): H 9.130 9.130 8.583 0.547 RESID 50 (F): N 115.900 115.900 123.402 -7.502 RESID 50 (F): HA 5.600 5.600 5.664 -0.064 RESID 50 (F): C 176.000 176.000 173.524 2.476 RESID 50 (F): CA 56.500 56.500 54.535 1.965 RESID 50 (F): CB 42.200 42.200 42.596 -0.396 RESID 50 (F): H 8.100 8.100 8.277 -0.177 RESID 51 (I): N 122.800 122.800 125.241 -2.441 RESID 51 (I): HA 4.450 4.450 4.382 0.068 RESID 51 (I): C 173.700 173.700 174.249 -0.549 RESID 51 (I): CA 60.200 60.200 59.345 0.855 RESID 51 (I): CB 40.700 40.700 39.938 0.762 RESID 51 (I): H 8.570 8.570 8.909 -0.339 RESID 52 (E): N 126.200 126.200 127.529 -1.329 RESID 52 (E): HA 4.770 4.770 4.806 -0.036 RESID 52 (E): C 175.300 175.300 174.806 0.494 RESID 52 (E): CA 54.700 54.700 54.851 -0.151 RESID 52 (E): CB 31.500 31.500 31.303 0.197 RESID 52 (E): H 8.560 8.560 8.495 0.065 RESID 53 (F): N 125.500 125.500 125.050 0.450 RESID 53 (F): HA 4.800 4.800 5.402 -0.602 RESID 53 (F): C 175.400 175.400 177.386 -1.986 RESID 53 (F): CA 58.200 58.200 55.524 2.676 RESID 53 (F): CB 40.900 40.900 42.171 -1.271 RESID 53 (F): H 8.790 8.790 8.607 0.183 RESID 54 (E): N 120.500 120.500 121.500 -1.000 RESID 54 (E): HA 3.930 3.930 4.236 -0.306 RESID 54 (E): C 175.300 175.300 176.103 -0.803 RESID 54 (E): CA 59.100 59.100 58.201 0.899 RESID 54 (E): CB 30.800 30.800 30.198 0.602 RESID 54 (E): H 8.180 8.180 8.740 -0.560 RESID 55 (D): N 117.100 117.100 120.630 -3.530 RESID 55 (D): HA 4.920 4.920 4.809 0.111 RESID 55 (D): C 176.400 176.400 175.567 0.833 RESID 55 (D): CA 52.400 52.400 53.028 -0.628 RESID 55 (D): CB 44.400 44.400 42.767 1.633 RESID 55 (D): H 8.590 8.590 7.555 1.035 RESID 56 (A): N 128.700 128.700 128.568 0.132 RESID 56 (A): HA 3.830 3.830 3.898 -0.068 RESID 56 (A): C 179.800 179.800 178.492 1.308 RESID 56 (A): CA 55.200 55.200 53.968 1.232 RESID 56 (A): CB 18.900 18.900 18.945 -0.045 RESID 56 (A): H 8.820 8.820 8.692 0.128 RESID 57 (R): N 119.000 119.000 117.916 1.084 RESID 57 (R): HA 3.890 3.890 4.165 -0.275 RESID 57 (R): C 178.000 178.000 177.463 0.537 RESID 57 (R): CA 58.900 58.900 58.475 0.425 RESID 57 (R): CB 29.300 29.300 29.228 0.072 RESID 57 (R): H 8.910 8.910 8.150 0.760 RESID 58 (D): N 120.700 120.700 119.511 1.189 RESID 58 (D): HA 4.090 4.090 4.387 -0.297 RESID 58 (D): C 176.700 176.700 177.962 -1.262 RESID 58 (D): CA 56.500 56.500 57.321 -0.821 RESID 58 (D): CB 39.900 39.900 40.657 -0.757 RESID 58 (D): H 7.090 7.090 8.228 -1.138 RESID 59 (A): N 119.600 119.600 121.597 -1.997 RESID 59 (A): HA 3.080 3.080 3.988 -0.908 RESID 59 (A): C 178.100 178.100 179.212 -1.112 RESID 59 (A): CA 54.300 54.300 54.460 -0.160 RESID 59 (A): CB 18.400 18.400 18.212 0.188 RESID 59 (A): H 6.520 6.520 7.998 -1.478 RESID 60 (A): N 117.700 117.700 121.289 -3.589 RESID 60 (A): HA 3.830 3.830 3.879 -0.049 RESID 60 (A): C 180.900 180.900 179.123 1.777 RESID 60 (A): CA 54.900 54.900 55.340 -0.440 RESID 60 (A): CB 17.700 17.700 17.979 -0.279 RESID 60 (A): H 7.410 7.410 7.864 -0.454 RESID 61 (D): N 119.900 119.900 118.912 0.988 RESID 61 (D): HA 4.210 4.210 4.208 0.002 RESID 61 (D): C 176.700 176.700 178.330 -1.630 RESID 61 (D): CA 57.100 57.100 57.467 -0.367 RESID 61 (D): CB 40.100 40.100 40.115 -0.015 RESID 61 (D): H 7.610 7.610 7.901 -0.291 RESID 62 (A): N 122.100 122.100 122.105 -0.005 RESID 62 (A): HA 2.420 2.420 3.958 -1.538 RESID 62 (A): C 179.300 179.300 179.440 -0.140 RESID 62 (A): CA 54.600 54.600 54.230 0.370 RESID 62 (A): CB 19.100 19.100 17.696 1.404 RESID 62 (A): H 7.470 7.470 7.441 0.028 RESID 63 (I): N 116.900 116.900 119.015 -2.115 RESID 63 (I): HA 3.240 3.240 3.710 -0.470 RESID 63 (I): C 177.800 177.800 177.999 -0.199 RESID 63 (I): CA 65.600 65.600 63.850 1.750 RESID 63 (I): CB 38.900 38.900 37.252 1.648 RESID 63 (I): H 7.620 7.620 8.057 -0.437 RESID 64 (K): N 117.500 117.500 119.350 -1.850 RESID 64 (K): HA 3.900 3.900 4.294 -0.394 RESID 64 (K): C 178.900 178.900 179.418 -0.518 RESID 64 (K): CA 58.800 58.800 58.267 0.533 RESID 64 (K): CB 32.600 32.600 31.719 0.881 RESID 64 (K): H 7.510 7.510 8.037 -0.527 RESID 65 (E): N 113.700 113.700 120.905 -7.205 RESID 65 (E): HA 4.160 4.160 4.125 0.035 RESID 65 (E): C 178.300 178.300 177.866 0.434 RESID 65 (E): CA 58.300 58.300 58.748 -0.448 RESID 65 (E): CB 30.700 30.700 29.294 1.406 RESID 65 (E): H 7.900 7.900 8.020 -0.120 RESID 66 (K): N 114.500 114.500 116.885 -2.385 RESID 66 (K): HA 4.470 4.470 4.564 -0.094 RESID 66 (K): C 177.500 177.500 175.753 1.747 RESID 66 (K): CA 54.400 54.400 55.148 -0.748 RESID 66 (K): CB 33.000 33.000 32.206 0.794 RESID 66 (K): H 8.060 8.060 7.839 0.221 RESID 67 (D): N 118.800 118.800 120.712 -1.912 RESID 67 (D): HA 4.220 4.220 4.548 -0.328 RESID 67 (D): C 177.700 177.700 176.887 0.813 RESID 67 (D): CA 58.400 58.400 54.999 3.401 RESID 67 (D): CB 41.400 41.400 41.677 -0.277 RESID 67 (D): H 7.750 7.750 7.574 0.176 RESID 68 (G): N 115.800 115.800 110.115 5.685 RESID 68 (G): C 173.800 173.800 175.139 -1.339 RESID 68 (G): CA 45.900 45.900 44.484 1.415 RESID 68 (G): H 8.510 8.510 8.638 -0.128 RESID 69 (C): N 119.200 119.200 121.156 -1.956 RESID 69 (C): HA 4.160 4.160 4.658 -0.498 RESID 69 (C): C 172.600 172.600 174.512 -1.912 RESID 69 (C): CA 58.000 58.000 58.906 -0.906 RESID 69 (C): CB 28.700 28.700 27.703 0.997 RESID 69 (C): H 7.890 7.890 8.172 -0.282 RESID 70 (D): N 122.300 122.300 127.412 -5.112 RESID 70 (D): HA 4.830 4.830 4.173 0.657 RESID 70 (D): C 176.400 176.400 173.980 2.420 RESID 70 (D): CA 54.700 54.700 53.288 1.412 RESID 70 (D): CB 42.700 42.700 44.177 -1.477 RESID 70 (D): H 8.400 8.400 7.909 0.491 RESID 71 (F): N 127.800 127.800 117.154 10.646 RESID 71 (F): HA 4.600 4.600 4.758 -0.158 RESID 71 (F): C 173.600 173.600 175.421 -1.821 RESID 71 (F): CA 56.800 56.800 56.231 0.569 RESID 71 (F): CB 40.700 40.700 41.115 -0.415 RESID 71 (F): H 9.430 9.430 7.716 1.714 RESID 72 (E): N 123.600 123.600 123.255 0.345 RESID 72 (E): HA 3.540 3.540 4.128 -0.588 RESID 72 (E): C 175.500 175.500 176.748 -1.248 RESID 72 (E): CA 56.700 56.700 56.971 -0.271 RESID 72 (E): CB 27.300 27.300 27.851 -0.551 RESID 72 (E): H 8.930 8.930 9.437 -0.507 RESID 73 (G): N 105.100 105.100 105.874 -0.774 RESID 73 (G): C 174.100 174.100 174.345 -0.245 RESID 73 (G): CA 45.600 45.600 45.095 0.505 RESID 73 (G): H 8.340 8.340 8.577 -0.237 RESID 74 (N): N 121.000 121.000 119.444 1.556 RESID 74 (N): HA 4.760 4.760 4.881 -0.121 RESID 74 (N): C 174.000 174.000 173.596 0.404 RESID 74 (N): CA 50.900 50.900 51.860 -0.960 RESID 74 (N): CB 39.700 39.700 40.286 -0.586 RESID 74 (N): H 7.740 7.740 8.079 -0.339 RESID 75 (K): N 121.300 121.300 123.445 -2.145 RESID 75 (K): HA 4.470 4.470 4.674 -0.204 RESID 75 (K): C 176.900 176.900 175.410 1.490 RESID 75 (K): CA 55.300 55.300 54.601 0.699 RESID 75 (K): CB 31.900 31.900 33.567 -1.667 RESID 75 (K): H 8.410 8.410 8.249 0.161 RESID 76 (L): N 127.500 127.500 123.544 3.956 RESID 76 (L): HA 4.430 4.430 4.541 -0.111 RESID 76 (L): C 177.600 177.600 174.091 3.509 RESID 76 (L): CA 55.300 55.300 55.298 0.002 RESID 76 (L): CB 43.100 43.100 44.623 -1.522 RESID 76 (L): H 8.950 8.950 8.691 0.259 RESID 77 (R): N 122.600 122.600 123.770 -1.170 RESID 77 (R): HA 4.900 4.900 4.772 0.128 RESID 77 (R): C 174.700 174.700 174.024 0.676 RESID 77 (R): CA 54.000 54.000 54.690 -0.689 RESID 77 (R): CB 32.300 32.300 30.791 1.509 RESID 77 (R): H 7.530 7.530 8.418 -0.888 RESID 78 (V): N 127.400 127.400 127.028 0.372 RESID 78 (V): HA 5.280 5.280 4.489 0.791 RESID 78 (V): C 174.200 174.200 174.274 -0.074 RESID 78 (V): CA 61.200 61.200 61.417 -0.217 RESID 78 (V): CB 33.400 33.400 33.200 0.200 RESID 78 (V): H 9.530 9.530 8.493 1.037 RESID 79 (E): N 121.500 121.500 128.998 -7.498 RESID 79 (E): HA 4.710 4.710 4.740 -0.030 RESID 79 (E): C 174.600 174.600 174.250 0.350 RESID 79 (E): CA 53.900 53.900 54.044 -0.143 RESID 79 (E): CB 34.400 34.400 33.532 0.868 RESID 79 (E): H 8.960 8.960 8.829 0.131 RESID 80 (V): N 120.800 120.800 121.952 -1.152 RESID 80 (V): HA 4.370 4.370 4.257 0.113 RESID 80 (V): CA 61.000 61.000 57.758 3.242 RESID 80 (V): CB 32.100 32.100 31.385 0.715 RESID 80 (V): H 8.390 8.390 8.401 -0.011 RESID 81 (P): HA 4.260 4.260 4.566 -0.306 RESID 81 (P): C 176.100 176.100 175.990 0.110 RESID 81 (P): CA 63.100 63.100 63.331 -0.231 RESID 81 (P): CB 32.100 32.100 32.134 -0.034 RESID 82 (F): N 121.100 121.100 114.443 6.657 RESID 82 (F): HA 4.290 4.290 4.785 -0.495 RESID 82 (F): C 175.300 175.300 174.925 0.375 RESID 82 (F): CA 58.100 58.100 55.194 2.905 RESID 82 (F): CB 39.400 39.400 38.892 0.508 RESID 82 (F): H 8.100 8.100 7.571 0.529 RESID 83 (N): N 120.500 120.500 118.910 1.590 RESID 83 (N): HA 4.440 4.440 4.521 -0.081 RESID 83 (N): C 174.100 174.100 175.386 -1.286 RESID 83 (N): CA 52.700 52.700 53.522 -0.822 RESID 83 (N): CB 38.700 38.700 39.415 -0.715 RESID 83 (N): H 8.070 8.070 7.868 0.202 RESID 84 (A): N 124.200 124.200 129.049 -4.849 RESID 84 (A): HA 4.080 4.080 4.506 -0.426 RESID 84 (A): C 177.100 177.100 177.750 -0.650 RESID 84 (A): CA 52.400 52.400 52.038 0.362 RESID 84 (A): CB 19.100 19.100 17.677 1.423 RESID 84 (A): H 7.940 7.940 8.858 -0.918 RESID 85 (R): N 119.900 119.900 118.775 1.125 RESID 85 (R): HA 4.150 4.150 4.061 0.089 RESID 85 (R): C 175.200 175.200 174.755 0.445 RESID 85 (R): CA 56.000 56.000 56.569 -0.569 RESID 85 (R): CB 30.800 30.800 28.613 2.187 RESID 85 (R): H 8.010 8.010 8.376 -0.366 N HA C CA CB H RESID 1 (M): 0.006 -0.422 0.543 1.243 -2.939 -0.136 RESID 2 (V): 3.748 -0.516 0.530 0.637 0.497 0.016 RESID 3 (I): 4.291 -0.484 0.417 -0.028 -1.403 0.110 RESID 4 (R): -0.175 -0.365 0.358 -0.105 -0.811 -0.149 RESID 5 (E): 1.090 -0.063 0.823 -0.190 1.065 -0.187 RESID 6 (S): 1.041 -0.454 1.481 1.109 -0.640 0.190 RESID 7 (V): -3.001 -0.224 0.468 0.312 0.554 -0.310 RESID 8 (S): -4.119 -0.549 -1.281 0.018 0.021 -0.201 RESID 9 (R): -0.338 0.348 0.367 -0.161 -0.338 -1.224 RESID 10 (I): -4.748 0.504 -1.350 -1.259 -1.039 0.437 RESID 11 (Y): -5.275 0.254 -0.566 -0.728 0.437 0.175 RESID 12 (V): -1.806 -0.174 -0.656 -0.274 0.677 0.254 RESID 13 (G): 0.447 ----- -0.142 0.177 ----- 1.014 RESID 14 (N): -1.611 0.107 0.718 -0.931 0.521 0.323 RESID 15 (L): 0.696 0.341 ----- 2.196 -0.308 -0.356 RESID 16 (P): ----- -0.426 -4.635 -0.766 0.457 ----- RESID 17 (S): -2.856 0.223 0.774 -0.439 1.653 0.155 RESID 18 (H): 0.546 0.153 0.063 0.048 -0.893 0.268 RESID 19 (V): -8.777 0.248 -1.293 -0.241 0.379 -1.553 RESID 20 (S): -4.723 -0.050 0.104 -2.128 2.027 0.722 RESID 21 (S): -1.677 -0.073 -0.341 0.848 3.883 0.149 RESID 22 (R): 1.024 -0.001 -0.494 -0.408 0.251 -0.413 RESID 23 (D): -1.184 -0.118 0.590 0.004 0.078 -0.338 RESID 24 (V): 1.759 -0.316 -0.771 0.849 0.971 -0.109 RESID 25 (E): 0.594 -0.331 -0.761 0.801 0.089 0.324 RESID 26 (N): -2.423 -0.243 -0.496 -0.222 -0.691 0.134 RESID 27 (E): -0.767 -0.075 -1.371 -0.868 -0.268 -0.650 RESID 28 (F): -0.962 1.087 -1.408 0.680 1.387 -0.084 RESID 29 (R): -0.072 0.285 -1.046 -0.175 0.331 0.152 RESID 30 (K): -3.228 -0.246 -1.258 -0.762 -0.869 -0.151 RESID 31 (Y): 1.639 -0.209 -2.256 1.629 -1.143 -0.329 RESID 32 (G): -0.042 ----- 4.503 -0.142 ----- 0.074 RESID 33 (N): -2.493 0.040 1.559 0.693 -0.230 0.712 RESID 34 (I): 2.432 -0.903 -0.043 0.069 1.780 -0.368 RESID 35 (L): -0.613 -0.437 0.823 0.301 0.183 -0.197 RESID 36 (K): -3.026 -0.329 -0.404 0.235 0.181 -0.484 RESID 37 (C): 2.281 -0.749 -1.839 1.099 -2.716 -0.018 RESID 38 (D): 3.112 0.005 -0.173 -0.071 -0.252 -0.216 RESID 39 (V): 0.905 -0.193 0.096 0.477 0.339 -0.122 RESID 40 (K): 0.166 -0.380 -1.552 -1.219 0.832 0.591 RESID 41 (K): -6.015 0.335 2.585 0.037 1.120 -0.440 RESID 42 (T): -3.521 -0.004 0.711 -0.129 1.460 0.436 RESID 43 (V): -3.600 -0.117 0.474 0.391 0.176 0.158 RESID 44 (S): -1.886 -0.070 -0.855 0.356 0.961 -0.286 RESID 45 (G): 2.300 ----- 0.192 0.114 ----- 0.258 RESID 46 (A): 1.027 0.044 0.794 0.690 -0.061 -0.261 RESID 47 (A): -1.900 1.024 0.962 0.258 0.818 0.202 RESID 48 (F): -0.717 -0.427 -2.852 0.130 -1.939 0.541 RESID 49 (A): -2.637 0.634 0.392 -0.958 1.592 0.547 RESID 50 (F): -7.502 -0.064 2.476 1.965 -0.396 -0.177 RESID 51 (I): -2.441 0.068 -0.549 0.855 0.762 -0.339 RESID 52 (E): -1.329 -0.036 0.494 -0.151 0.197 0.065 RESID 53 (F): 0.450 -0.602 -1.986 2.676 -1.271 0.183 RESID 54 (E): -1.000 -0.306 -0.803 0.899 0.602 -0.560 RESID 55 (D): -3.530 0.111 0.833 -0.628 1.633 1.035 RESID 56 (A): 0.132 -0.068 1.308 1.232 -0.045 0.128 RESID 57 (R): 1.084 -0.275 0.537 0.425 0.072 0.760 RESID 58 (D): 1.189 -0.297 -1.262 -0.821 -0.757 -1.138 RESID 59 (A): -1.997 -0.908 -1.112 -0.160 0.188 -1.478 RESID 60 (A): -3.589 -0.049 1.777 -0.440 -0.279 -0.454 RESID 61 (D): 0.988 0.002 -1.630 -0.367 -0.015 -0.291 RESID 62 (A): -0.005 -1.538 -0.140 0.370 1.404 0.028 RESID 63 (I): -2.115 -0.470 -0.199 1.750 1.648 -0.437 RESID 64 (K): -1.850 -0.394 -0.518 0.533 0.881 -0.527 RESID 65 (E): -7.205 0.035 0.434 -0.448 1.406 -0.120 RESID 66 (K): -2.385 -0.094 1.747 -0.748 0.794 0.221 RESID 67 (D): -1.912 -0.328 0.813 3.401 -0.277 0.176 RESID 68 (G): 5.685 ----- -1.339 1.415 ----- -0.128 RESID 69 (C): -1.956 -0.498 -1.912 -0.906 0.997 -0.282 RESID 70 (D): -5.112 0.657 2.420 1.412 -1.477 0.491 RESID 71 (F): 10.646 -0.158 -1.821 0.569 -0.415 1.714 RESID 72 (E): 0.345 -0.588 -1.248 -0.271 -0.551 -0.507 RESID 73 (G): -0.774 ----- -0.245 0.505 ----- -0.237 RESID 74 (N): 1.556 -0.121 0.404 -0.960 -0.586 -0.339 RESID 75 (K): -2.145 -0.204 1.490 0.699 -1.667 0.161 RESID 76 (L): 3.956 -0.111 3.509 0.002 -1.522 0.259 RESID 77 (R): -1.170 0.128 0.676 -0.689 1.509 -0.888 RESID 78 (V): 0.372 0.791 -0.074 -0.217 0.200 1.037 RESID 79 (E): -7.498 -0.030 0.350 -0.143 0.868 0.131 RESID 80 (V): -1.152 0.113 ----- 3.242 0.715 -0.011 RESID 81 (P): ----- -0.306 0.110 -0.231 -0.034 ----- RESID 82 (F): 6.657 -0.495 0.375 2.905 0.508 0.529 RESID 83 (N): 1.590 -0.081 -1.286 -0.822 -0.715 0.202 RESID 84 (A): -4.849 -0.426 -0.650 0.362 1.423 -0.918 RESID 85 (R): 1.125 0.089 0.445 -0.569 2.187 -0.366 DATA CS_STAT_INFO N RMS: 3.241 ppm Count: 83 Average Difference: 0.853 +/- 3.145 ppm DATA CS_STAT_INFO HA RMS: 0.436 ppm Count: 91 Average Difference: 0.104 +/- 0.426 ppm DATA CS_STAT_INFO C RMS: 1.356 ppm Count: 84 Average Difference: 0.049 +/- 1.364 ppm DATA CS_STAT_INFO CA RMS: 1.017 ppm Count: 86 Average Difference: -0.219 +/- 0.999 ppm DATA CS_STAT_INFO CB RMS: 1.141 ppm Count: 81 Average Difference: -0.175 +/- 1.135 ppm DATA CS_STAT_INFO HN RMS: 0.531 ppm Count: 83 Average Difference: 0.033 +/- 0.533 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 0 (H): HA 4.590 4.590 4.761 -0.171 RESID 0 (H): C 174.000 174.000 173.124 0.876 RESID 0 (H): CA 55.300 55.300 56.320 -1.020 RESID 0 (H): CB 29.300 29.300 34.120 -4.820 RESID 1 (M): N 122.300 122.300 121.529 0.771 RESID 1 (M): HA 4.340 4.340 4.907 -0.567 RESID 1 (M): C 175.600 175.600 174.800 0.800 RESID 1 (M): CA 55.600 55.600 55.711 -0.111 RESID 1 (M): CB 32.800 32.800 33.794 -0.994 RESID 1 (M): H 8.320 8.320 8.656 -0.336 RESID 2 (V): N 123.700 123.700 122.255 1.445 RESID 2 (V): HA 3.960 3.960 3.799 0.161 RESID 2 (V): C 175.600 175.600 174.593 1.007 RESID 2 (V): CA 62.300 62.300 63.328 -1.028 RESID 2 (V): CB 32.800 32.800 31.751 1.049 RESID 2 (V): H 8.220 8.220 8.334 -0.114 RESID 3 (I): N 125.800 125.800 125.316 0.484 RESID 3 (I): HA 4.050 4.050 4.208 -0.158 RESID 3 (I): C 175.800 175.800 174.816 0.984 RESID 3 (I): CA 60.700 60.700 60.987 -0.287 RESID 3 (I): CB 38.300 38.300 39.443 -1.143 RESID 3 (I): H 8.250 8.250 8.482 -0.232 RESID 4 (R): N 126.200 126.200 120.456 5.744 RESID 4 (R): HA 4.180 4.180 4.315 -0.135 RESID 4 (R): C 175.900 175.900 174.468 1.432 RESID 4 (R): CA 56.000 56.000 56.522 -0.521 RESID 4 (R): CB 30.700 30.700 30.446 0.254 RESID 4 (R): H 8.380 8.380 7.981 0.399 RESID 5 (E): N 122.400 122.400 119.964 2.436 RESID 5 (E): HA 4.140 4.140 4.073 0.067 RESID 5 (E): C 176.100 176.100 175.398 0.702 RESID 5 (E): CA 56.600 56.600 56.994 -0.394 RESID 5 (E): CB 30.300 30.300 29.199 1.101 RESID 5 (E): H 8.410 8.410 8.569 -0.159 RESID 6 (S): N 116.900 116.900 117.329 -0.429 RESID 6 (S): HA 4.350 4.350 4.726 -0.376 RESID 6 (S): C 174.300 174.300 172.825 1.475 RESID 6 (S): CA 58.200 58.200 56.894 1.306 RESID 6 (S): CB 63.800 63.800 64.851 -1.051 RESID 6 (S): H 8.350 8.350 8.405 -0.055 RESID 7 (V): N 119.700 119.700 117.795 1.905 RESID 7 (V): HA 4.300 4.300 4.498 -0.198 RESID 7 (V): C 175.500 175.500 174.827 0.673 RESID 7 (V): CA 61.700 61.700 60.909 0.791 RESID 7 (V): CB 32.800 32.800 33.753 -0.953 RESID 7 (V): H 7.960 7.960 8.159 -0.199 RESID 8 (S): N 117.700 117.700 122.805 -5.105 RESID 8 (S): HA 4.240 4.240 4.489 -0.249 RESID 8 (S): C 172.500 172.500 173.762 -1.262 RESID 8 (S): CA 58.500 58.500 57.623 0.877 RESID 8 (S): CB 63.600 63.600 63.408 0.191 RESID 8 (S): H 8.470 8.470 8.305 0.165 RESID 9 (R): N 123.200 123.200 121.891 1.309 RESID 9 (R): HA 5.500 5.500 4.778 0.722 RESID 9 (R): C 175.000 175.000 174.427 0.573 RESID 9 (R): CA 54.300 54.300 53.727 0.573 RESID 9 (R): CB 33.400 33.400 32.784 0.616 RESID 9 (R): H 7.500 7.500 8.378 -0.878 RESID 10 (I): N 114.600 114.600 119.233 -4.633 RESID 10 (I): HA 4.900 4.900 4.216 0.684 RESID 10 (I): C 173.000 173.000 174.176 -1.176 RESID 10 (I): CA 59.000 59.000 59.882 -0.882 RESID 10 (I): CB 40.900 40.900 41.831 -0.931 RESID 10 (I): H 8.910 8.910 7.808 1.102 RESID 11 (Y): N 123.600 123.600 128.283 -4.683 RESID 11 (Y): HA 4.940 4.940 5.028 -0.088 RESID 11 (Y): C 173.000 173.000 173.983 -0.983 RESID 11 (Y): CA 55.900 55.900 56.827 -0.927 RESID 11 (Y): CB 40.900 40.900 40.264 0.636 RESID 11 (Y): H 9.000 9.000 8.711 0.289 RESID 12 (V): N 126.400 126.400 127.267 -0.867 RESID 12 (V): HA 4.560 4.560 5.203 -0.643 RESID 12 (V): C 174.100 174.100 175.443 -1.343 RESID 12 (V): CA 60.200 60.200 60.623 -0.423 RESID 12 (V): CB 33.400 33.400 32.604 0.796 RESID 12 (V): H 8.390 8.390 8.439 -0.049 RESID 13 (G): N 112.700 112.700 112.376 0.324 RESID 13 (G): C 173.100 173.100 173.780 -0.680 RESID 13 (G): CA 43.300 43.300 42.902 0.398 RESID 13 (G): H 9.570 9.570 8.633 0.937 RESID 14 (N): N 114.100 114.100 115.398 -1.298 RESID 14 (N): HA 4.270 4.270 4.244 0.026 RESID 14 (N): C 175.800 175.800 174.998 0.802 RESID 14 (N): CA 53.600 53.600 54.611 -1.011 RESID 14 (N): CB 37.700 37.700 37.625 0.075 RESID 14 (N): H 8.730 8.730 8.427 0.303 RESID 15 (L): N 116.000 116.000 119.110 -3.110 RESID 15 (L): HA 4.990 4.990 4.708 0.282 RESID 15 (L): CA 55.600 55.600 53.020 2.580 RESID 15 (L): CB 41.600 41.600 42.205 -0.605 RESID 15 (L): H 7.240 7.240 7.975 -0.735 RESID 16 (P): HA 4.070 4.070 4.430 -0.360 RESID 16 (P): C 171.500 171.500 176.729 -5.229 RESID 16 (P): CA 62.500 62.500 63.967 -1.467 RESID 16 (P): CB 32.000 32.000 31.632 0.368 RESID 17 (S): N 115.200 115.200 117.236 -2.036 RESID 17 (S): HA 4.310 4.310 4.188 0.122 RESID 17 (S): C 174.200 174.200 173.958 0.242 RESID 17 (S): CA 58.200 58.200 59.134 -0.934 RESID 17 (S): CB 63.900 63.900 62.384 1.516 RESID 17 (S): H 8.400 8.400 8.762 -0.362 RESID 18 (H): N 120.600 120.600 116.458 4.142 RESID 18 (H): HA 4.550 4.550 4.143 0.407 RESID 18 (H): C 175.100 175.100 173.569 1.531 RESID 18 (H): CA 55.500 55.500 56.595 -1.095 RESID 18 (H): CB 29.300 29.300 29.260 0.040 RESID 18 (H): H 8.510 8.510 7.487 1.023 RESID 19 (V): N 116.400 116.400 120.789 -4.389 RESID 19 (V): HA 4.260 4.260 4.135 0.125 RESID 19 (V): C 174.000 174.000 174.706 -0.706 RESID 19 (V): CA 61.900 61.900 61.223 0.677 RESID 19 (V): CB 32.600 32.600 31.865 0.735 RESID 19 (V): H 6.830 6.830 8.213 -1.383 RESID 20 (S): N 119.000 119.000 122.596 -3.596 RESID 20 (S): HA 4.710 4.710 4.628 0.082 RESID 20 (S): C 175.900 175.900 176.004 -0.104 RESID 20 (S): CA 55.800 55.800 57.801 -2.001 RESID 20 (S): CB 66.600 66.600 64.809 1.791 RESID 20 (S): H 8.850 8.850 7.826 1.024 RESID 21 (S): N 117.600 117.600 119.070 -1.470 RESID 21 (S): HA 3.880 3.880 4.098 -0.218 RESID 21 (S): C 176.200 176.200 176.490 -0.290 RESID 21 (S): CA 62.300 62.300 61.430 0.870 RESID 21 (S): CB 66.800 66.800 63.127 3.673 RESID 21 (S): H 9.100 9.100 8.961 0.139 RESID 22 (R): N 121.200 121.200 122.147 -0.947 RESID 22 (R): HA 3.990 3.990 4.146 -0.156 RESID 22 (R): C 177.900 177.900 177.703 0.197 RESID 22 (R): CA 58.700 58.700 58.981 -0.281 RESID 22 (R): CB 29.600 29.600 29.529 0.071 RESID 22 (R): H 7.990 7.990 8.585 -0.595 RESID 23 (D): N 118.800 118.800 120.202 -1.402 RESID 23 (D): HA 4.390 4.390 4.433 -0.043 RESID 23 (D): C 179.200 179.200 178.562 0.638 RESID 23 (D): CA 57.300 57.300 57.455 -0.155 RESID 23 (D): CB 41.000 41.000 40.852 0.148 RESID 23 (D): H 7.510 7.510 7.753 -0.243 RESID 24 (V): N 119.600 119.600 117.051 2.549 RESID 24 (V): HA 3.370 3.370 3.824 -0.454 RESID 24 (V): C 177.500 177.500 178.058 -0.558 RESID 24 (V): CA 66.900 66.900 66.144 0.756 RESID 24 (V): CB 31.400 31.400 31.658 -0.258 RESID 24 (V): H 7.470 7.470 7.566 -0.096 RESID 25 (E): N 121.300 121.300 120.978 0.322 RESID 25 (E): HA 3.570 3.570 4.009 -0.439 RESID 25 (E): C 178.400 178.400 179.042 -0.642 RESID 25 (E): CA 60.600 60.600 59.853 0.747 RESID 25 (E): CB 29.600 29.600 29.140 0.460 RESID 25 (E): H 8.610 8.610 8.456 0.154 RESID 26 (N): N 114.900 114.900 118.921 -4.021 RESID 26 (N): HA 4.310 4.310 4.465 -0.155 RESID 26 (N): C 177.400 177.400 177.708 -0.308 RESID 26 (N): CA 55.900 55.900 56.249 -0.349 RESID 26 (N): CB 37.900 37.900 38.547 -0.647 RESID 26 (N): H 8.230 8.230 8.259 -0.029 RESID 27 (E): N 118.900 118.900 120.828 -1.928 RESID 27 (E): HA 4.140 4.140 4.051 0.089 RESID 27 (E): C 176.400 176.400 179.306 -2.906 RESID 27 (E): CA 57.400 57.400 59.600 -2.200 RESID 27 (E): CB 29.400 29.400 29.639 -0.239 RESID 27 (E): H 7.380 7.380 7.986 -0.606 RESID 28 (F): N 113.900 113.900 117.347 -3.447 RESID 28 (F): HA 4.550 4.550 4.593 -0.043 RESID 28 (F): C 176.300 176.300 177.654 -1.354 RESID 28 (F): CA 60.000 60.000 61.277 -1.277 RESID 28 (F): CB 40.800 40.800 38.897 1.903 RESID 28 (F): H 7.690 7.690 8.140 -0.450 RESID 29 (R): N 121.500 121.500 120.959 0.541 RESID 29 (R): HA 4.410 4.410 4.515 -0.105 RESID 29 (R): C 177.100 177.100 178.541 -1.441 RESID 29 (R): CA 58.200 58.200 58.515 -0.315 RESID 29 (R): CB 29.300 29.300 29.468 -0.169 RESID 29 (R): H 8.170 8.170 8.280 -0.110 RESID 30 (K): N 117.200 117.200 119.700 -2.500 RESID 30 (K): HA 3.830 3.830 4.006 -0.176 RESID 30 (K): C 177.100 177.100 178.521 -1.421 RESID 30 (K): CA 57.800 57.800 58.403 -0.603 RESID 30 (K): CB 31.100 31.100 31.736 -0.636 RESID 30 (K): H 7.630 7.630 7.914 -0.284 RESID 31 (Y): N 117.300 117.300 117.846 -0.546 RESID 31 (Y): HA 4.150 4.150 4.329 -0.179 RESID 31 (Y): C 174.400 174.400 176.565 -2.165 RESID 31 (Y): CA 59.900 59.900 60.574 -0.674 RESID 31 (Y): CB 37.900 37.900 39.501 -1.601 RESID 31 (Y): H 7.400 7.400 7.525 -0.125 RESID 32 (G): N 104.200 104.200 103.309 0.891 RESID 32 (G): C 177.000 177.000 172.203 4.797 RESID 32 (G): CA 44.500 44.500 44.472 0.028 RESID 32 (G): H 7.260 7.260 8.251 -0.991 RESID 33 (N): N 115.300 115.300 119.914 -4.614 RESID 33 (N): HA 4.440 4.440 4.939 -0.499 RESID 33 (N): C 175.500 175.500 174.712 0.788 RESID 33 (N): CA 54.300 54.300 52.620 1.680 RESID 33 (N): CB 38.400 38.400 38.642 -0.242 RESID 33 (N): H 8.410 8.410 8.325 0.085 RESID 34 (I): N 126.800 126.800 123.940 2.860 RESID 34 (I): HA 3.790 3.790 4.136 -0.346 RESID 34 (I): C 175.600 175.600 175.016 0.584 RESID 34 (I): CA 61.300 61.300 61.754 -0.454 RESID 34 (I): CB 40.000 40.000 38.429 1.571 RESID 34 (I): H 8.100 8.100 8.019 0.081 RESID 35 (L): N 127.400 127.400 129.435 -2.035 RESID 35 (L): HA 4.160 4.160 4.535 -0.375 RESID 35 (L): C 177.200 177.200 176.127 1.073 RESID 35 (L): CA 55.500 55.500 55.709 -0.209 RESID 35 (L): CB 42.700 42.700 43.484 -0.784 RESID 35 (L): H 8.760 8.760 8.685 0.075 RESID 36 (K): N 116.900 116.900 119.131 -2.231 RESID 36 (K): HA 4.240 4.240 4.601 -0.361 RESID 36 (K): C 173.600 173.600 174.002 -0.402 RESID 36 (K): CA 55.900 55.900 55.886 0.014 RESID 36 (K): CB 36.600 36.600 36.428 0.172 RESID 36 (K): H 7.100 7.100 7.926 -0.826 RESID 37 (C): N 125.300 125.300 122.547 2.753 RESID 37 (C): HA 4.700 4.700 5.522 -0.822 RESID 37 (C): C 171.600 171.600 173.345 -1.745 RESID 37 (C): CA 57.900 57.900 56.638 1.262 RESID 37 (C): CB 27.100 27.100 29.755 -2.655 RESID 37 (C): H 8.630 8.630 8.687 -0.057 RESID 38 (D): N 128.200 128.200 124.824 3.376 RESID 38 (D): HA 4.950 4.950 4.934 0.016 RESID 38 (D): C 174.300 174.300 174.223 0.077 RESID 38 (D): CA 53.200 53.200 53.108 0.091 RESID 38 (D): CB 44.300 44.300 44.654 -0.354 RESID 38 (D): H 8.420 8.420 8.668 -0.248 RESID 39 (V): N 123.600 123.600 121.756 1.844 RESID 39 (V): HA 4.300 4.300 4.519 -0.219 RESID 39 (V): C 175.000 175.000 174.232 0.768 RESID 39 (V): CA 61.700 61.700 60.589 1.111 RESID 39 (V): CB 33.100 33.100 33.133 -0.033 RESID 39 (V): H 8.420 8.420 8.443 -0.023 RESID 40 (K): N 128.900 128.900 128.094 0.806 RESID 40 (K): HA 4.320 4.320 4.706 -0.386 RESID 40 (K): C 173.700 173.700 174.662 -0.962 RESID 40 (K): CA 53.900 53.900 54.687 -0.787 RESID 40 (K): CB 35.500 35.500 35.627 -0.127 RESID 40 (K): H 8.650 8.650 8.253 0.397 RESID 41 (K): N 117.800 117.800 122.363 -4.563 RESID 41 (K): HA 4.980 4.980 4.657 0.323 RESID 41 (K): C 177.800 177.800 175.594 2.206 RESID 41 (K): CA 54.600 54.600 54.604 -0.004 RESID 41 (K): CB 35.000 35.000 33.930 1.070 RESID 41 (K): H 7.920 7.920 8.320 -0.400 RESID 42 (T): N 113.000 113.000 116.142 -3.142 RESID 42 (T): HA 4.680 4.680 4.708 -0.028 RESID 42 (T): C 176.900 176.900 176.348 0.552 RESID 42 (T): CA 60.200 60.200 60.372 -0.172 RESID 42 (T): CB 71.600 71.600 69.873 1.727 RESID 42 (T): H 8.640 8.640 8.127 0.513 RESID 43 (V): N 120.000 120.000 123.644 -3.644 RESID 43 (V): HA 3.920 3.920 4.110 -0.190 RESID 43 (V): C 177.000 177.000 176.619 0.381 RESID 43 (V): CA 64.700 64.700 64.568 0.132 RESID 43 (V): CB 31.800 31.800 31.750 0.050 RESID 43 (V): H 8.680 8.680 8.606 0.074 RESID 44 (S): N 113.500 113.500 115.689 -2.189 RESID 44 (S): HA 4.360 4.360 4.469 -0.109 RESID 44 (S): C 174.800 174.800 175.404 -0.604 RESID 44 (S): CA 58.400 58.400 58.144 0.256 RESID 44 (S): CB 63.500 63.500 63.005 0.495 RESID 44 (S): H 7.850 7.850 7.903 -0.053 RESID 45 (G): N 110.200 110.200 108.674 1.526 RESID 45 (G): C 173.500 173.500 173.906 -0.406 RESID 45 (G): CA 45.300 45.300 45.000 0.300 RESID 45 (G): H 7.810 7.810 7.613 0.197 RESID 46 (A): N 123.700 123.700 122.728 0.972 RESID 46 (A): HA 4.390 4.390 4.307 0.083 RESID 46 (A): C 176.100 176.100 175.410 0.690 RESID 46 (A): CA 51.900 51.900 51.698 0.202 RESID 46 (A): CB 19.800 19.800 19.756 0.043 RESID 46 (A): H 7.470 7.470 7.781 -0.311 RESID 47 (A): N 123.100 123.100 124.936 -1.836 RESID 47 (A): HA 5.200 5.200 4.179 1.021 RESID 47 (A): C 176.100 176.100 175.330 0.770 RESID 47 (A): CA 50.900 50.900 50.613 0.287 RESID 47 (A): CB 21.900 21.900 21.720 0.180 RESID 47 (A): H 8.350 8.350 7.999 0.351 RESID 48 (F): N 118.300 118.300 119.493 -1.193 RESID 48 (F): HA 5.030 5.030 5.228 -0.198 RESID 48 (F): C 171.600 171.600 174.315 -2.715 RESID 48 (F): CA 55.700 55.700 56.035 -0.335 RESID 48 (F): CB 41.200 41.200 43.419 -2.219 RESID 48 (F): H 8.550 8.550 8.339 0.211 RESID 49 (A): N 120.000 120.000 122.338 -2.338 RESID 49 (A): HA 5.330 5.330 4.885 0.445 RESID 49 (A): C 175.500 175.500 174.992 0.508 RESID 49 (A): CA 49.300 49.300 50.274 -0.974 RESID 49 (A): CB 23.700 23.700 22.651 1.049 RESID 49 (A): H 9.130 9.130 8.639 0.491 RESID 50 (F): N 115.900 115.900 123.184 -7.284 RESID 50 (F): HA 5.600 5.600 5.458 0.142 RESID 50 (F): C 176.000 176.000 173.122 2.878 RESID 50 (F): CA 56.500 56.500 56.099 0.401 RESID 50 (F): CB 42.200 42.200 42.729 -0.529 RESID 50 (F): H 8.100 8.100 8.201 -0.101 RESID 51 (I): N 122.800 122.800 127.010 -4.210 RESID 51 (I): HA 4.450 4.450 4.304 0.146 RESID 51 (I): C 173.700 173.700 173.556 0.144 RESID 51 (I): CA 60.200 60.200 59.688 0.512 RESID 51 (I): CB 40.700 40.700 39.582 1.118 RESID 51 (I): H 8.570 8.570 8.327 0.243 RESID 52 (E): N 126.200 126.200 128.617 -2.417 RESID 52 (E): HA 4.770 4.770 4.780 -0.010 RESID 52 (E): C 175.300 175.300 174.877 0.423 RESID 52 (E): CA 54.700 54.700 53.860 0.840 RESID 52 (E): CB 31.500 31.500 31.508 -0.008 RESID 52 (E): H 8.560 8.560 8.543 0.017 RESID 53 (F): N 125.500 125.500 124.599 0.901 RESID 53 (F): HA 4.800 4.800 5.305 -0.505 RESID 53 (F): C 175.400 175.400 175.923 -0.523 RESID 53 (F): CA 58.200 58.200 53.775 4.426 RESID 53 (F): CB 40.900 40.900 40.712 0.188 RESID 53 (F): H 8.790 8.790 8.229 0.561 RESID 54 (E): N 120.500 120.500 120.105 0.395 RESID 54 (E): HA 3.930 3.930 4.063 -0.133 RESID 54 (E): C 175.300 175.300 175.991 -0.691 RESID 54 (E): CA 59.100 59.100 58.782 0.318 RESID 54 (E): CB 30.800 30.800 29.885 0.915 RESID 54 (E): H 8.180 8.180 8.441 -0.261 RESID 55 (D): N 117.100 117.100 120.032 -2.932 RESID 55 (D): HA 4.920 4.920 4.800 0.120 RESID 55 (D): C 176.400 176.400 175.125 1.275 RESID 55 (D): CA 52.400 52.400 53.349 -0.949 RESID 55 (D): CB 44.400 44.400 42.092 2.308 RESID 55 (D): H 8.590 8.590 7.733 0.857 RESID 56 (A): N 128.700 128.700 126.741 1.959 RESID 56 (A): HA 3.830 3.830 3.874 -0.044 RESID 56 (A): C 179.800 179.800 178.162 1.638 RESID 56 (A): CA 55.200 55.200 55.198 0.002 RESID 56 (A): CB 18.900 18.900 19.002 -0.102 RESID 56 (A): H 8.820 8.820 8.507 0.313 RESID 57 (R): N 119.000 119.000 117.079 1.921 RESID 57 (R): HA 3.890 3.890 4.158 -0.268 RESID 57 (R): C 178.000 178.000 176.490 1.510 RESID 57 (R): CA 58.900 58.900 58.058 0.842 RESID 57 (R): CB 29.300 29.300 28.931 0.368 RESID 57 (R): H 8.910 8.910 8.417 0.493 RESID 58 (D): N 120.700 120.700 119.496 1.204 RESID 58 (D): HA 4.090 4.090 4.512 -0.422 RESID 58 (D): C 176.700 176.700 177.902 -1.202 RESID 58 (D): CA 56.500 56.500 56.931 -0.431 RESID 58 (D): CB 39.900 39.900 40.466 -0.566 RESID 58 (D): H 7.090 7.090 8.368 -1.278 RESID 59 (A): N 119.600 119.600 121.465 -1.865 RESID 59 (A): HA 3.080 3.080 4.241 -1.161 RESID 59 (A): C 178.100 178.100 178.859 -0.759 RESID 59 (A): CA 54.300 54.300 53.900 0.400 RESID 59 (A): CB 18.400 18.400 17.985 0.415 RESID 59 (A): H 6.520 6.520 7.794 -1.274 RESID 60 (A): N 117.700 117.700 121.405 -3.705 RESID 60 (A): HA 3.830 3.830 3.938 -0.108 RESID 60 (A): C 180.900 180.900 178.948 1.952 RESID 60 (A): CA 54.900 54.900 55.162 -0.262 RESID 60 (A): CB 17.700 17.700 18.049 -0.349 RESID 60 (A): H 7.410 7.410 7.943 -0.533 RESID 61 (D): N 119.900 119.900 119.206 0.694 RESID 61 (D): HA 4.210 4.210 4.272 -0.062 RESID 61 (D): C 176.700 176.700 178.164 -1.464 RESID 61 (D): CA 57.100 57.100 57.859 -0.760 RESID 61 (D): CB 40.100 40.100 40.536 -0.436 RESID 61 (D): H 7.610 7.610 7.941 -0.331 RESID 62 (A): N 122.100 122.100 122.154 -0.054 RESID 62 (A): HA 2.420 2.420 3.940 -1.520 RESID 62 (A): C 179.300 179.300 179.638 -0.338 RESID 62 (A): CA 54.600 54.600 54.311 0.289 RESID 62 (A): CB 19.100 19.100 17.928 1.172 RESID 62 (A): H 7.470 7.470 7.322 0.148 RESID 63 (I): N 116.900 116.900 118.118 -1.218 RESID 63 (I): HA 3.240 3.240 3.812 -0.572 RESID 63 (I): C 177.800 177.800 176.663 1.137 RESID 63 (I): CA 65.600 65.600 63.989 1.611 RESID 63 (I): CB 38.900 38.900 38.140 0.760 RESID 63 (I): H 7.620 7.620 7.811 -0.191 RESID 64 (K): N 117.500 117.500 116.531 0.969 RESID 64 (K): HA 3.900 3.900 4.043 -0.143 RESID 64 (K): C 178.900 178.900 179.109 -0.209 RESID 64 (K): CA 58.800 58.800 58.471 0.329 RESID 64 (K): CB 32.600 32.600 32.113 0.487 RESID 64 (K): H 7.510 7.510 7.866 -0.356 RESID 65 (E): N 113.700 113.700 119.242 -5.542 RESID 65 (E): HA 4.160 4.160 4.238 -0.078 RESID 65 (E): C 178.300 178.300 177.535 0.765 RESID 65 (E): CA 58.300 58.300 58.249 0.051 RESID 65 (E): CB 30.700 30.700 29.506 1.194 RESID 65 (E): H 7.900 7.900 7.865 0.035 RESID 66 (K): N 114.500 114.500 118.625 -4.125 RESID 66 (K): HA 4.470 4.470 4.580 -0.110 RESID 66 (K): C 177.500 177.500 176.124 1.376 RESID 66 (K): CA 54.400 54.400 54.856 -0.456 RESID 66 (K): CB 33.000 33.000 31.914 1.086 RESID 66 (K): H 8.060 8.060 7.832 0.228 RESID 67 (D): N 118.800 118.800 120.115 -1.315 RESID 67 (D): HA 4.220 4.220 4.522 -0.302 RESID 67 (D): C 177.700 177.700 177.507 0.193 RESID 67 (D): CA 58.400 58.400 54.926 3.474 RESID 67 (D): CB 41.400 41.400 41.462 -0.062 RESID 67 (D): H 7.750 7.750 7.507 0.243 RESID 68 (G): N 115.800 115.800 108.294 7.506 RESID 68 (G): C 173.800 173.800 174.434 -0.634 RESID 68 (G): CA 45.900 45.900 44.619 1.281 RESID 68 (G): H 8.510 8.510 8.700 -0.190 RESID 69 (C): N 119.200 119.200 118.127 1.073 RESID 69 (C): HA 4.160 4.160 4.658 -0.498 RESID 69 (C): C 172.600 172.600 175.633 -3.033 RESID 69 (C): CA 58.000 58.000 58.196 -0.196 RESID 69 (C): CB 28.700 28.700 28.051 0.649 RESID 69 (C): H 7.890 7.890 7.730 0.160 RESID 70 (D): N 122.300 122.300 124.963 -2.663 RESID 70 (D): HA 4.830 4.830 4.951 -0.121 RESID 70 (D): C 176.400 176.400 175.595 0.805 RESID 70 (D): CA 54.700 54.700 55.275 -0.575 RESID 70 (D): CB 42.700 42.700 40.816 1.884 RESID 70 (D): H 8.400 8.400 8.457 -0.057 RESID 71 (F): N 127.800 127.800 125.814 1.986 RESID 71 (F): HA 4.600 4.600 4.602 -0.002 RESID 71 (F): C 173.600 173.600 174.741 -1.141 RESID 71 (F): CA 56.800 56.800 58.164 -1.364 RESID 71 (F): CB 40.700 40.700 41.838 -1.138 RESID 71 (F): H 9.430 9.430 7.867 1.563 RESID 72 (E): N 123.600 123.600 124.692 -1.092 RESID 72 (E): HA 3.540 3.540 3.964 -0.424 RESID 72 (E): C 175.500 175.500 176.185 -0.685 RESID 72 (E): CA 56.700 56.700 56.763 -0.063 RESID 72 (E): CB 27.300 27.300 27.985 -0.685 RESID 72 (E): H 8.930 8.930 8.927 0.003 RESID 73 (G): N 105.100 105.100 105.802 -0.702 RESID 73 (G): C 174.100 174.100 173.824 0.276 RESID 73 (G): CA 45.600 45.600 45.043 0.557 RESID 73 (G): H 8.340 8.340 8.425 -0.085 RESID 74 (N): N 121.000 121.000 120.194 0.806 RESID 74 (N): HA 4.760 4.760 4.835 -0.075 RESID 74 (N): C 174.000 174.000 173.723 0.277 RESID 74 (N): CA 50.900 50.900 52.456 -1.556 RESID 74 (N): CB 39.700 39.700 40.300 -0.600 RESID 74 (N): H 7.740 7.740 7.739 0.001 RESID 75 (K): N 121.300 121.300 126.952 -5.652 RESID 75 (K): HA 4.470 4.470 4.766 -0.296 RESID 75 (K): C 176.900 176.900 175.018 1.882 RESID 75 (K): CA 55.300 55.300 56.017 -0.717 RESID 75 (K): CB 31.900 31.900 32.648 -0.748 RESID 75 (K): H 8.410 8.410 8.707 -0.297 RESID 76 (L): N 127.500 127.500 124.153 3.347 RESID 76 (L): HA 4.430 4.430 4.616 -0.186 RESID 76 (L): C 177.600 177.600 174.622 2.978 RESID 76 (L): CA 55.300 55.300 55.218 0.082 RESID 76 (L): CB 43.100 43.100 45.883 -2.783 RESID 76 (L): H 8.950 8.950 8.195 0.755 RESID 77 (R): N 122.600 122.600 125.858 -3.258 RESID 77 (R): HA 4.900 4.900 4.745 0.155 RESID 77 (R): C 174.700 174.700 173.988 0.712 RESID 77 (R): CA 54.000 54.000 54.956 -0.956 RESID 77 (R): CB 32.300 32.300 30.849 1.451 RESID 77 (R): H 7.530 7.530 8.566 -1.036 RESID 78 (V): N 127.400 127.400 126.740 0.660 RESID 78 (V): HA 5.280 5.280 4.420 0.860 RESID 78 (V): C 174.200 174.200 174.049 0.151 RESID 78 (V): CA 61.200 61.200 61.477 -0.277 RESID 78 (V): CB 33.400 33.400 33.741 -0.341 RESID 78 (V): H 9.530 9.530 8.479 1.051 RESID 79 (E): N 121.500 121.500 127.780 -6.280 RESID 79 (E): HA 4.710 4.710 4.688 0.022 RESID 79 (E): C 174.600 174.600 174.250 0.350 RESID 79 (E): CA 53.900 53.900 54.733 -0.833 RESID 79 (E): CB 34.400 34.400 33.892 0.508 RESID 79 (E): H 8.960 8.960 8.731 0.229 RESID 80 (V): N 120.800 120.800 121.267 -0.467 RESID 80 (V): HA 4.370 4.370 4.229 0.141 RESID 80 (V): CA 61.000 61.000 60.093 0.907 RESID 80 (V): CB 32.100 32.100 31.017 1.083 RESID 80 (V): H 8.390 8.390 8.528 -0.138 RESID 81 (P): HA 4.260 4.260 4.395 -0.135 RESID 81 (P): C 176.100 176.100 175.970 0.130 RESID 81 (P): CA 63.100 63.100 63.722 -0.622 RESID 81 (P): CB 32.100 32.100 32.058 0.042 RESID 82 (F): N 121.100 121.100 116.483 4.617 RESID 82 (F): HA 4.290 4.290 4.583 -0.293 RESID 82 (F): C 175.300 175.300 174.985 0.315 RESID 82 (F): CA 58.100 58.100 57.447 0.653 RESID 82 (F): CB 39.400 39.400 38.794 0.606 RESID 82 (F): H 8.100 8.100 7.189 0.911 RESID 83 (N): N 120.500 120.500 117.710 2.790 RESID 83 (N): HA 4.440 4.440 4.360 0.080 RESID 83 (N): C 174.100 174.100 173.851 0.249 RESID 83 (N): CA 52.700 52.700 53.644 -0.944 RESID 83 (N): CB 38.700 38.700 38.285 0.415 RESID 83 (N): H 8.070 8.070 8.096 -0.026 RESID 84 (A): N 124.200 124.200 118.998 5.202 RESID 84 (A): HA 4.080 4.080 5.074 -0.994 RESID 84 (A): C 177.100 177.100 175.807 1.293 RESID 84 (A): CA 52.400 52.400 51.739 0.661 RESID 84 (A): CB 19.100 19.100 22.258 -3.158 RESID 84 (A): H 7.940 7.940 8.114 -0.174 RESID 85 (R): N 119.900 119.900 120.131 -0.231 RESID 85 (R): HA 4.150 4.150 4.706 -0.556 RESID 85 (R): C 175.200 175.200 175.021 0.179 RESID 85 (R): CA 56.000 56.000 55.019 0.981 RESID 85 (R): CB 30.800 30.800 33.253 -2.453 RESID 85 (R): H 8.010 8.010 8.327 -0.317 N HA C CA CB H RESID 1 (M): 0.771 -0.567 0.800 -0.111 -0.994 -0.336 RESID 2 (V): 1.445 0.161 1.007 -1.028 1.049 -0.114 RESID 3 (I): 0.484 -0.158 0.984 -0.287 -1.143 -0.232 RESID 4 (R): 5.744 -0.135 1.432 -0.521 0.254 0.399 RESID 5 (E): 2.436 0.067 0.702 -0.394 1.101 -0.159 RESID 6 (S): -0.429 -0.376 1.475 1.306 -1.051 -0.055 RESID 7 (V): 1.905 -0.198 0.673 0.791 -0.953 -0.199 RESID 8 (S): -5.105 -0.249 -1.262 0.877 0.191 0.165 RESID 9 (R): 1.309 0.722 0.573 0.573 0.616 -0.878 RESID 10 (I): -4.633 0.684 -1.176 -0.882 -0.931 1.102 RESID 11 (Y): -4.683 -0.088 -0.983 -0.927 0.636 0.289 RESID 12 (V): -0.867 -0.643 -1.343 -0.423 0.796 -0.049 RESID 13 (G): 0.324 ----- -0.680 0.398 ----- 0.937 RESID 14 (N): -1.298 0.026 0.802 -1.011 0.075 0.303 RESID 15 (L): -3.110 0.282 ----- 2.580 -0.605 -0.735 RESID 16 (P): ----- -0.360 -5.229 -1.467 0.368 ----- RESID 17 (S): -2.036 0.122 0.242 -0.934 1.516 -0.362 RESID 18 (H): 4.142 0.407 1.531 -1.095 0.040 1.023 RESID 19 (V): -4.389 0.125 -0.706 0.677 0.735 -1.383 RESID 20 (S): -3.596 0.082 -0.104 -2.001 1.791 1.024 RESID 21 (S): -1.470 -0.218 -0.290 0.870 3.673 0.139 RESID 22 (R): -0.947 -0.156 0.197 -0.281 0.071 -0.595 RESID 23 (D): -1.402 -0.043 0.638 -0.155 0.148 -0.243 RESID 24 (V): 2.549 -0.454 -0.558 0.756 -0.258 -0.096 RESID 25 (E): 0.322 -0.439 -0.642 0.747 0.460 0.154 RESID 26 (N): -4.021 -0.155 -0.308 -0.349 -0.647 -0.029 RESID 27 (E): -1.928 0.089 -2.906 -2.200 -0.239 -0.606 RESID 28 (F): -3.447 -0.043 -1.354 -1.277 1.903 -0.450 RESID 29 (R): 0.541 -0.105 -1.441 -0.315 -0.169 -0.110 RESID 30 (K): -2.500 -0.176 -1.421 -0.603 -0.636 -0.284 RESID 31 (Y): -0.546 -0.179 -2.165 -0.674 -1.601 -0.125 RESID 32 (G): 0.891 ----- 4.797 0.028 ----- -0.991 RESID 33 (N): -4.614 -0.499 0.788 1.680 -0.242 0.085 RESID 34 (I): 2.860 -0.346 0.584 -0.454 1.571 0.081 RESID 35 (L): -2.035 -0.375 1.073 -0.209 -0.784 0.075 RESID 36 (K): -2.231 -0.361 -0.402 0.014 0.172 -0.826 RESID 37 (C): 2.753 -0.822 -1.745 1.262 -2.655 -0.057 RESID 38 (D): 3.376 0.016 0.077 0.091 -0.354 -0.248 RESID 39 (V): 1.844 -0.219 0.768 1.111 -0.033 -0.023 RESID 40 (K): 0.806 -0.386 -0.962 -0.787 -0.127 0.397 RESID 41 (K): -4.563 0.323 2.206 -0.004 1.070 -0.400 RESID 42 (T): -3.142 -0.028 0.552 -0.172 1.727 0.513 RESID 43 (V): -3.644 -0.190 0.381 0.132 0.050 0.074 RESID 44 (S): -2.189 -0.109 -0.604 0.256 0.495 -0.053 RESID 45 (G): 1.526 ----- -0.406 0.300 ----- 0.197 RESID 46 (A): 0.972 0.083 0.690 0.202 0.043 -0.311 RESID 47 (A): -1.836 1.021 0.770 0.287 0.180 0.351 RESID 48 (F): -1.193 -0.198 -2.715 -0.335 -2.219 0.211 RESID 49 (A): -2.338 0.445 0.508 -0.974 1.049 0.491 RESID 50 (F): -7.284 0.142 2.878 0.401 -0.529 -0.101 RESID 51 (I): -4.210 0.146 0.144 0.512 1.118 0.243 RESID 52 (E): -2.417 -0.010 0.423 0.840 -0.008 0.017 RESID 53 (F): 0.901 -0.505 -0.523 4.426 0.188 0.561 RESID 54 (E): 0.395 -0.133 -0.691 0.318 0.915 -0.261 RESID 55 (D): -2.932 0.120 1.275 -0.949 2.308 0.857 RESID 56 (A): 1.959 -0.044 1.638 0.002 -0.102 0.313 RESID 57 (R): 1.921 -0.268 1.510 0.842 0.368 0.493 RESID 58 (D): 1.204 -0.422 -1.202 -0.431 -0.566 -1.278 RESID 59 (A): -1.865 -1.161 -0.759 0.400 0.415 -1.274 RESID 60 (A): -3.705 -0.108 1.952 -0.262 -0.349 -0.533 RESID 61 (D): 0.694 -0.062 -1.464 -0.760 -0.436 -0.331 RESID 62 (A): -0.054 -1.520 -0.338 0.289 1.172 0.148 RESID 63 (I): -1.218 -0.572 1.137 1.611 0.760 -0.191 RESID 64 (K): 0.969 -0.143 -0.209 0.329 0.487 -0.356 RESID 65 (E): -5.542 -0.078 0.765 0.051 1.194 0.035 RESID 66 (K): -4.125 -0.110 1.376 -0.456 1.086 0.228 RESID 67 (D): -1.315 -0.302 0.193 3.474 -0.062 0.243 RESID 68 (G): 7.506 ----- -0.634 1.281 ----- -0.190 RESID 69 (C): 1.073 -0.498 -3.033 -0.196 0.649 0.160 RESID 70 (D): -2.663 -0.121 0.805 -0.575 1.884 -0.057 RESID 71 (F): 1.986 -0.002 -1.141 -1.364 -1.138 1.563 RESID 72 (E): -1.092 -0.424 -0.685 -0.063 -0.685 0.003 RESID 73 (G): -0.702 ----- 0.276 0.557 ----- -0.085 RESID 74 (N): 0.806 -0.075 0.277 -1.556 -0.600 0.001 RESID 75 (K): -5.652 -0.296 1.882 -0.717 -0.748 -0.297 RESID 76 (L): 3.347 -0.186 2.978 0.082 -2.783 0.755 RESID 77 (R): -3.258 0.155 0.712 -0.956 1.451 -1.036 RESID 78 (V): 0.660 0.860 0.151 -0.277 -0.341 1.051 RESID 79 (E): -6.280 0.022 0.350 -0.833 0.508 0.229 RESID 80 (V): -0.467 0.141 ----- 0.907 1.083 -0.138 RESID 81 (P): ----- -0.135 0.130 -0.622 0.042 ----- RESID 82 (F): 4.617 -0.293 0.315 0.653 0.606 0.911 RESID 83 (N): 2.790 0.080 0.249 -0.944 0.415 -0.026 RESID 84 (A): 5.202 -0.994 1.293 0.661 -3.158 -0.174 RESID 85 (R): -0.231 -0.556 0.179 0.981 -2.453 -0.317 DATA CS_STAT_INFO N RMS: 2.992 ppm Count: 83 Average Difference: 0.677 +/- 2.932 ppm DATA CS_STAT_INFO HA RMS: 0.430 ppm Count: 91 Average Difference: 0.120 +/- 0.415 ppm DATA CS_STAT_INFO C RMS: 1.404 ppm Count: 84 Average Difference: -0.094 +/- 1.410 ppm DATA CS_STAT_INFO CA RMS: 1.040 ppm Count: 86 Average Difference: -0.020 +/- 1.046 ppm DATA CS_STAT_INFO CB RMS: 1.260 ppm Count: 81 Average Difference: -0.050 +/- 1.267 ppm DATA CS_STAT_INFO HN RMS: 0.538 ppm Count: 83 Average Difference: 0.009 +/- 0.541 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 0 (H): HA 4.590 4.590 4.789 -0.199 RESID 0 (H): C 174.000 174.000 173.910 0.090 RESID 0 (H): CA 55.300 55.300 56.538 -1.238 RESID 0 (H): CB 29.300 29.300 33.020 -3.720 RESID 1 (M): N 122.300 122.300 115.784 6.516 RESID 1 (M): HA 4.340 4.340 4.734 -0.394 RESID 1 (M): C 175.600 175.600 174.451 1.149 RESID 1 (M): CA 55.600 55.600 55.465 0.135 RESID 1 (M): CB 32.800 32.800 35.170 -2.370 RESID 1 (M): H 8.320 8.320 8.159 0.161 RESID 2 (V): N 123.700 123.700 120.492 3.208 RESID 2 (V): HA 3.960 3.960 4.448 -0.488 RESID 2 (V): C 175.600 175.600 175.670 -0.070 RESID 2 (V): CA 62.300 62.300 63.032 -0.732 RESID 2 (V): CB 32.800 32.800 34.157 -1.357 RESID 2 (V): H 8.220 8.220 8.717 -0.497 RESID 3 (I): N 125.800 125.800 123.051 2.749 RESID 3 (I): HA 4.050 4.050 3.923 0.127 RESID 3 (I): C 175.800 175.800 175.043 0.757 RESID 3 (I): CA 60.700 60.700 62.281 -1.581 RESID 3 (I): CB 38.300 38.300 37.053 1.247 RESID 3 (I): H 8.250 8.250 7.805 0.445 RESID 4 (R): N 126.200 126.200 128.172 -1.972 RESID 4 (R): HA 4.180 4.180 4.549 -0.369 RESID 4 (R): C 175.900 175.900 175.583 0.317 RESID 4 (R): CA 56.000 56.000 55.180 0.820 RESID 4 (R): CB 30.700 30.700 31.686 -0.987 RESID 4 (R): H 8.380 8.380 8.315 0.065 RESID 5 (E): N 122.400 122.400 121.204 1.196 RESID 5 (E): HA 4.140 4.140 4.117 0.023 RESID 5 (E): C 176.100 176.100 175.167 0.933 RESID 5 (E): CA 56.600 56.600 57.012 -0.412 RESID 5 (E): CB 30.300 30.300 28.498 1.802 RESID 5 (E): H 8.410 8.410 8.670 -0.260 RESID 6 (S): N 116.900 116.900 113.199 3.701 RESID 6 (S): HA 4.350 4.350 4.741 -0.391 RESID 6 (S): C 174.300 174.300 172.891 1.409 RESID 6 (S): CA 58.200 58.200 56.844 1.356 RESID 6 (S): CB 63.800 63.800 64.394 -0.594 RESID 6 (S): H 8.350 8.350 7.770 0.580 RESID 7 (V): N 119.700 119.700 120.142 -0.442 RESID 7 (V): HA 4.300 4.300 4.517 -0.217 RESID 7 (V): C 175.500 175.500 174.791 0.709 RESID 7 (V): CA 61.700 61.700 61.405 0.295 RESID 7 (V): CB 32.800 32.800 33.649 -0.849 RESID 7 (V): H 7.960 7.960 8.222 -0.262 RESID 8 (S): N 117.700 117.700 121.695 -3.995 RESID 8 (S): HA 4.240 4.240 4.574 -0.334 RESID 8 (S): C 172.500 172.500 173.448 -0.948 RESID 8 (S): CA 58.500 58.500 58.313 0.187 RESID 8 (S): CB 63.600 63.600 63.736 -0.136 RESID 8 (S): H 8.470 8.470 8.486 -0.016 RESID 9 (R): N 123.200 123.200 124.370 -1.170 RESID 9 (R): HA 5.500 5.500 4.909 0.591 RESID 9 (R): C 175.000 175.000 175.045 -0.045 RESID 9 (R): CA 54.300 54.300 53.947 0.353 RESID 9 (R): CB 33.400 33.400 33.072 0.328 RESID 9 (R): H 7.500 7.500 8.421 -0.921 RESID 10 (I): N 114.600 114.600 119.404 -4.804 RESID 10 (I): HA 4.900 4.900 4.155 0.745 RESID 10 (I): C 173.000 173.000 174.117 -1.117 RESID 10 (I): CA 59.000 59.000 59.944 -0.944 RESID 10 (I): CB 40.900 40.900 41.867 -0.967 RESID 10 (I): H 8.910 8.910 7.889 1.021 RESID 11 (Y): N 123.600 123.600 128.131 -4.531 RESID 11 (Y): HA 4.940 4.940 4.701 0.239 RESID 11 (Y): C 173.000 173.000 173.647 -0.647 RESID 11 (Y): CA 55.900 55.900 57.425 -1.525 RESID 11 (Y): CB 40.900 40.900 40.212 0.688 RESID 11 (Y): H 9.000 9.000 8.592 0.408 RESID 12 (V): N 126.400 126.400 128.445 -2.045 RESID 12 (V): HA 4.560 4.560 4.965 -0.405 RESID 12 (V): C 174.100 174.100 174.956 -0.856 RESID 12 (V): CA 60.200 60.200 60.410 -0.210 RESID 12 (V): CB 33.400 33.400 32.818 0.582 RESID 12 (V): H 8.390 8.390 8.327 0.063 RESID 13 (G): N 112.700 112.700 112.342 0.358 RESID 13 (G): C 173.100 173.100 173.699 -0.599 RESID 13 (G): CA 43.300 43.300 42.875 0.425 RESID 13 (G): H 9.570 9.570 8.528 1.042 RESID 14 (N): N 114.100 114.100 114.957 -0.857 RESID 14 (N): HA 4.270 4.270 4.222 0.048 RESID 14 (N): C 175.800 175.800 174.769 1.031 RESID 14 (N): CA 53.600 53.600 54.726 -1.126 RESID 14 (N): CB 37.700 37.700 37.485 0.215 RESID 14 (N): H 8.730 8.730 8.469 0.261 RESID 15 (L): N 116.000 116.000 115.451 0.549 RESID 15 (L): HA 4.990 4.990 4.813 0.177 RESID 15 (L): CA 55.600 55.600 52.447 3.152 RESID 15 (L): CB 41.600 41.600 42.090 -0.490 RESID 15 (L): H 7.240 7.240 7.555 -0.315 RESID 16 (P): HA 4.070 4.070 4.689 -0.619 RESID 16 (P): C 171.500 171.500 177.116 -5.616 RESID 16 (P): CA 62.500 62.500 62.409 0.091 RESID 16 (P): CB 32.000 32.000 32.732 -0.732 RESID 17 (S): N 115.200 115.200 117.156 -1.956 RESID 17 (S): HA 4.310 4.310 4.116 0.194 RESID 17 (S): C 174.200 174.200 173.887 0.313 RESID 17 (S): CA 58.200 58.200 59.549 -1.349 RESID 17 (S): CB 63.900 63.900 62.235 1.665 RESID 17 (S): H 8.400 8.400 8.710 -0.310 RESID 18 (H): N 120.600 120.600 120.925 -0.325 RESID 18 (H): HA 4.550 4.550 4.675 -0.125 RESID 18 (H): C 175.100 175.100 174.758 0.342 RESID 18 (H): CA 55.500 55.500 56.042 -0.542 RESID 18 (H): CB 29.300 29.300 30.898 -1.598 RESID 18 (H): H 8.510 8.510 8.212 0.298 RESID 19 (V): N 116.400 116.400 119.595 -3.195 RESID 19 (V): HA 4.260 4.260 4.614 -0.354 RESID 19 (V): C 174.000 174.000 175.647 -1.647 RESID 19 (V): CA 61.900 61.900 61.603 0.297 RESID 19 (V): CB 32.600 32.600 31.937 0.663 RESID 19 (V): H 6.830 6.830 8.424 -1.594 RESID 20 (S): N 119.000 119.000 121.832 -2.832 RESID 20 (S): HA 4.710 4.710 4.648 0.062 RESID 20 (S): C 175.900 175.900 175.395 0.505 RESID 20 (S): CA 55.800 55.800 57.215 -1.415 RESID 20 (S): CB 66.600 66.600 64.672 1.928 RESID 20 (S): H 8.850 8.850 8.394 0.456 RESID 21 (S): N 117.600 117.600 118.442 -0.842 RESID 21 (S): HA 3.880 3.880 4.073 -0.193 RESID 21 (S): C 176.200 176.200 176.424 -0.224 RESID 21 (S): CA 62.300 62.300 61.709 0.591 RESID 21 (S): CB 66.800 66.800 62.896 3.904 RESID 21 (S): H 9.100 9.100 8.769 0.331 RESID 22 (R): N 121.200 121.200 121.402 -0.202 RESID 22 (R): HA 3.990 3.990 4.174 -0.184 RESID 22 (R): C 177.900 177.900 177.719 0.181 RESID 22 (R): CA 58.700 58.700 59.054 -0.354 RESID 22 (R): CB 29.600 29.600 29.634 -0.034 RESID 22 (R): H 7.990 7.990 8.660 -0.670 RESID 23 (D): N 118.800 118.800 118.725 0.075 RESID 23 (D): HA 4.390 4.390 4.499 -0.109 RESID 23 (D): C 179.200 179.200 178.746 0.454 RESID 23 (D): CA 57.300 57.300 56.864 0.436 RESID 23 (D): CB 41.000 41.000 39.876 1.124 RESID 23 (D): H 7.510 7.510 7.967 -0.457 RESID 24 (V): N 119.600 119.600 120.477 -0.877 RESID 24 (V): HA 3.370 3.370 4.097 -0.727 RESID 24 (V): C 177.500 177.500 178.504 -1.004 RESID 24 (V): CA 66.900 66.900 65.669 1.231 RESID 24 (V): CB 31.400 31.400 30.961 0.439 RESID 24 (V): H 7.470 7.470 7.877 -0.407 RESID 25 (E): N 121.300 121.300 122.031 -0.731 RESID 25 (E): HA 3.570 3.570 4.153 -0.583 RESID 25 (E): C 178.400 178.400 178.940 -0.540 RESID 25 (E): CA 60.600 60.600 59.303 1.297 RESID 25 (E): CB 29.600 29.600 29.113 0.487 RESID 25 (E): H 8.610 8.610 8.386 0.224 RESID 26 (N): N 114.900 114.900 118.439 -3.539 RESID 26 (N): HA 4.310 4.310 4.459 -0.149 RESID 26 (N): C 177.400 177.400 177.575 -0.175 RESID 26 (N): CA 55.900 55.900 56.327 -0.427 RESID 26 (N): CB 37.900 37.900 38.758 -0.858 RESID 26 (N): H 8.230 8.230 8.193 0.037 RESID 27 (E): N 118.900 118.900 120.298 -1.398 RESID 27 (E): HA 4.140 4.140 4.070 0.070 RESID 27 (E): C 176.400 176.400 179.134 -2.734 RESID 27 (E): CA 57.400 57.400 59.429 -2.029 RESID 27 (E): CB 29.400 29.400 29.608 -0.208 RESID 27 (E): H 7.380 7.380 7.989 -0.609 RESID 28 (F): N 113.900 113.900 117.759 -3.859 RESID 28 (F): HA 4.550 4.550 4.709 -0.159 RESID 28 (F): C 176.300 176.300 177.750 -1.450 RESID 28 (F): CA 60.000 60.000 60.954 -0.954 RESID 28 (F): CB 40.800 40.800 39.130 1.670 RESID 28 (F): H 7.690 7.690 8.077 -0.387 RESID 29 (R): N 121.500 121.500 120.597 0.903 RESID 29 (R): HA 4.410 4.410 4.437 -0.027 RESID 29 (R): C 177.100 177.100 178.958 -1.858 RESID 29 (R): CA 58.200 58.200 59.314 -1.114 RESID 29 (R): CB 29.300 29.300 30.051 -0.751 RESID 29 (R): H 8.170 8.170 8.350 -0.180 RESID 30 (K): N 117.200 117.200 120.295 -3.095 RESID 30 (K): HA 3.830 3.830 4.004 -0.174 RESID 30 (K): C 177.100 177.100 179.033 -1.933 RESID 30 (K): CA 57.800 57.800 58.509 -0.709 RESID 30 (K): CB 31.100 31.100 31.733 -0.632 RESID 30 (K): H 7.630 7.630 7.935 -0.305 RESID 31 (Y): N 117.300 117.300 118.307 -1.007 RESID 31 (Y): HA 4.150 4.150 4.288 -0.138 RESID 31 (Y): C 174.400 174.400 176.463 -2.063 RESID 31 (Y): CA 59.900 59.900 60.536 -0.636 RESID 31 (Y): CB 37.900 37.900 39.425 -1.526 RESID 31 (Y): H 7.400 7.400 7.457 -0.057 RESID 32 (G): N 104.200 104.200 103.526 0.674 RESID 32 (G): C 177.000 177.000 172.371 4.629 RESID 32 (G): CA 44.500 44.500 44.419 0.081 RESID 32 (G): H 7.260 7.260 7.853 -0.593 RESID 33 (N): N 115.300 115.300 120.606 -5.306 RESID 33 (N): HA 4.440 4.440 4.811 -0.371 RESID 33 (N): C 175.500 175.500 175.408 0.092 RESID 33 (N): CA 54.300 54.300 54.054 0.246 RESID 33 (N): CB 38.400 38.400 39.017 -0.616 RESID 33 (N): H 8.410 8.410 8.467 -0.057 RESID 34 (I): N 126.800 126.800 120.787 6.013 RESID 34 (I): HA 3.790 3.790 4.326 -0.536 RESID 34 (I): C 175.600 175.600 174.805 0.795 RESID 34 (I): CA 61.300 61.300 62.077 -0.777 RESID 34 (I): CB 40.000 40.000 38.477 1.523 RESID 34 (I): H 8.100 8.100 8.148 -0.048 RESID 35 (L): N 127.400 127.400 127.994 -0.594 RESID 35 (L): HA 4.160 4.160 4.470 -0.310 RESID 35 (L): C 177.200 177.200 177.171 0.029 RESID 35 (L): CA 55.500 55.500 55.982 -0.482 RESID 35 (L): CB 42.700 42.700 42.794 -0.094 RESID 35 (L): H 8.760 8.760 8.808 -0.048 RESID 36 (K): N 116.900 116.900 116.572 0.328 RESID 36 (K): HA 4.240 4.240 4.692 -0.452 RESID 36 (K): C 173.600 173.600 174.319 -0.719 RESID 36 (K): CA 55.900 55.900 55.735 0.165 RESID 36 (K): CB 36.600 36.600 35.814 0.786 RESID 36 (K): H 7.100 7.100 8.014 -0.914 RESID 37 (C): N 125.300 125.300 121.260 4.040 RESID 37 (C): HA 4.700 4.700 5.327 -0.627 RESID 37 (C): C 171.600 171.600 173.496 -1.896 RESID 37 (C): CA 57.900 57.900 57.673 0.227 RESID 37 (C): CB 27.100 27.100 29.704 -2.604 RESID 37 (C): H 8.630 8.630 8.719 -0.089 RESID 38 (D): N 128.200 128.200 125.677 2.523 RESID 38 (D): HA 4.950 4.950 4.874 0.076 RESID 38 (D): C 174.300 174.300 174.432 -0.132 RESID 38 (D): CA 53.200 53.200 53.286 -0.086 RESID 38 (D): CB 44.300 44.300 44.560 -0.260 RESID 38 (D): H 8.420 8.420 8.646 -0.226 RESID 39 (V): N 123.600 123.600 122.250 1.350 RESID 39 (V): HA 4.300 4.300 4.459 -0.159 RESID 39 (V): C 175.000 175.000 174.060 0.940 RESID 39 (V): CA 61.700 61.700 60.629 1.071 RESID 39 (V): CB 33.100 33.100 33.079 0.021 RESID 39 (V): H 8.420 8.420 8.403 0.017 RESID 40 (K): N 128.900 128.900 128.345 0.555 RESID 40 (K): HA 4.320 4.320 4.702 -0.382 RESID 40 (K): C 173.700 173.700 174.836 -1.136 RESID 40 (K): CA 53.900 53.900 55.015 -1.115 RESID 40 (K): CB 35.500 35.500 35.619 -0.119 RESID 40 (K): H 8.650 8.650 8.176 0.474 RESID 41 (K): N 117.800 117.800 122.942 -5.142 RESID 41 (K): HA 4.980 4.980 4.653 0.327 RESID 41 (K): C 177.800 177.800 175.586 2.214 RESID 41 (K): CA 54.600 54.600 54.605 -0.005 RESID 41 (K): CB 35.000 35.000 33.964 1.036 RESID 41 (K): H 7.920 7.920 8.348 -0.428 RESID 42 (T): N 113.000 113.000 116.393 -3.393 RESID 42 (T): HA 4.680 4.680 4.727 -0.047 RESID 42 (T): C 176.900 176.900 176.191 0.709 RESID 42 (T): CA 60.200 60.200 60.329 -0.129 RESID 42 (T): CB 71.600 71.600 69.940 1.660 RESID 42 (T): H 8.640 8.640 8.144 0.496 RESID 43 (V): N 120.000 120.000 120.338 -0.338 RESID 43 (V): HA 3.920 3.920 4.095 -0.175 RESID 43 (V): C 177.000 177.000 175.961 1.039 RESID 43 (V): CA 64.700 64.700 64.034 0.666 RESID 43 (V): CB 31.800 31.800 31.642 0.158 RESID 43 (V): H 8.680 8.680 8.471 0.209 RESID 44 (S): N 113.500 113.500 115.784 -2.284 RESID 44 (S): HA 4.360 4.360 4.466 -0.106 RESID 44 (S): C 174.800 174.800 175.261 -0.461 RESID 44 (S): CA 58.400 58.400 58.132 0.268 RESID 44 (S): CB 63.500 63.500 63.199 0.301 RESID 44 (S): H 7.850 7.850 8.030 -0.180 RESID 45 (G): N 110.200 110.200 109.863 0.337 RESID 45 (G): C 173.500 173.500 173.932 -0.432 RESID 45 (G): CA 45.300 45.300 45.057 0.243 RESID 45 (G): H 7.810 7.810 7.729 0.081 RESID 46 (A): N 123.700 123.700 122.901 0.799 RESID 46 (A): HA 4.390 4.390 4.328 0.062 RESID 46 (A): C 176.100 176.100 175.327 0.773 RESID 46 (A): CA 51.900 51.900 51.806 0.094 RESID 46 (A): CB 19.800 19.800 19.620 0.180 RESID 46 (A): H 7.470 7.470 7.793 -0.323 RESID 47 (A): N 123.100 123.100 124.868 -1.768 RESID 47 (A): HA 5.200 5.200 4.159 1.041 RESID 47 (A): C 176.100 176.100 175.210 0.890 RESID 47 (A): CA 50.900 50.900 50.603 0.297 RESID 47 (A): CB 21.900 21.900 21.697 0.203 RESID 47 (A): H 8.350 8.350 7.974 0.376 RESID 48 (F): N 118.300 118.300 118.985 -0.685 RESID 48 (F): HA 5.030 5.030 5.483 -0.453 RESID 48 (F): C 171.600 171.600 174.362 -2.762 RESID 48 (F): CA 55.700 55.700 55.804 -0.104 RESID 48 (F): CB 41.200 41.200 43.445 -2.245 RESID 48 (F): H 8.550 8.550 8.171 0.379 RESID 49 (A): N 120.000 120.000 122.214 -2.214 RESID 49 (A): HA 5.330 5.330 4.871 0.459 RESID 49 (A): C 175.500 175.500 174.865 0.635 RESID 49 (A): CA 49.300 49.300 50.562 -1.262 RESID 49 (A): CB 23.700 23.700 22.702 0.998 RESID 49 (A): H 9.130 9.130 8.854 0.276 RESID 50 (F): N 115.900 115.900 123.103 -7.203 RESID 50 (F): HA 5.600 5.600 5.476 0.124 RESID 50 (F): C 176.000 176.000 173.336 2.664 RESID 50 (F): CA 56.500 56.500 56.074 0.426 RESID 50 (F): CB 42.200 42.200 42.641 -0.441 RESID 50 (F): H 8.100 8.100 8.009 0.091 RESID 51 (I): N 122.800 122.800 125.824 -3.024 RESID 51 (I): HA 4.450 4.450 4.264 0.186 RESID 51 (I): C 173.700 173.700 173.349 0.351 RESID 51 (I): CA 60.200 60.200 60.126 0.074 RESID 51 (I): CB 40.700 40.700 38.710 1.990 RESID 51 (I): H 8.570 8.570 8.308 0.262 RESID 52 (E): N 126.200 126.200 128.369 -2.169 RESID 52 (E): HA 4.770 4.770 4.884 -0.114 RESID 52 (E): C 175.300 175.300 174.975 0.325 RESID 52 (E): CA 54.700 54.700 53.770 0.930 RESID 52 (E): CB 31.500 31.500 31.922 -0.422 RESID 52 (E): H 8.560 8.560 8.420 0.140 RESID 53 (F): N 125.500 125.500 124.410 1.090 RESID 53 (F): HA 4.800 4.800 5.100 -0.300 RESID 53 (F): C 175.400 175.400 175.201 0.199 RESID 53 (F): CA 58.200 58.200 54.448 3.752 RESID 53 (F): CB 40.900 40.900 40.654 0.246 RESID 53 (F): H 8.790 8.790 8.102 0.688 RESID 54 (E): N 120.500 120.500 119.589 0.911 RESID 54 (E): HA 3.930 3.930 4.175 -0.245 RESID 54 (E): C 175.300 175.300 176.084 -0.784 RESID 54 (E): CA 59.100 59.100 58.282 0.818 RESID 54 (E): CB 30.800 30.800 30.090 0.709 RESID 54 (E): H 8.180 8.180 8.582 -0.402 RESID 55 (D): N 117.100 117.100 120.408 -3.308 RESID 55 (D): HA 4.920 4.920 4.818 0.102 RESID 55 (D): C 176.400 176.400 175.297 1.103 RESID 55 (D): CA 52.400 52.400 53.329 -0.929 RESID 55 (D): CB 44.400 44.400 41.911 2.489 RESID 55 (D): H 8.590 8.590 7.841 0.749 RESID 56 (A): N 128.700 128.700 126.759 1.941 RESID 56 (A): HA 3.830 3.830 3.784 0.046 RESID 56 (A): C 179.800 179.800 178.208 1.592 RESID 56 (A): CA 55.200 55.200 54.886 0.314 RESID 56 (A): CB 18.900 18.900 19.108 -0.208 RESID 56 (A): H 8.820 8.820 8.389 0.431 RESID 57 (R): N 119.000 119.000 117.681 1.319 RESID 57 (R): HA 3.890 3.890 4.130 -0.240 RESID 57 (R): C 178.000 178.000 176.816 1.184 RESID 57 (R): CA 58.900 58.900 58.693 0.207 RESID 57 (R): CB 29.300 29.300 29.408 -0.108 RESID 57 (R): H 8.910 8.910 8.333 0.577 RESID 58 (D): N 120.700 120.700 118.922 1.778 RESID 58 (D): HA 4.090 4.090 4.548 -0.458 RESID 58 (D): C 176.700 176.700 177.760 -1.060 RESID 58 (D): CA 56.500 56.500 56.848 -0.348 RESID 58 (D): CB 39.900 39.900 40.608 -0.708 RESID 58 (D): H 7.090 7.090 8.220 -1.130 RESID 59 (A): N 119.600 119.600 121.998 -2.398 RESID 59 (A): HA 3.080 3.080 4.079 -0.999 RESID 59 (A): C 178.100 178.100 178.745 -0.645 RESID 59 (A): CA 54.300 54.300 54.067 0.233 RESID 59 (A): CB 18.400 18.400 18.034 0.366 RESID 59 (A): H 6.520 6.520 7.777 -1.257 RESID 60 (A): N 117.700 117.700 121.205 -3.505 RESID 60 (A): HA 3.830 3.830 3.958 -0.128 RESID 60 (A): C 180.900 180.900 178.957 1.943 RESID 60 (A): CA 54.900 54.900 55.202 -0.302 RESID 60 (A): CB 17.700 17.700 18.056 -0.356 RESID 60 (A): H 7.410 7.410 7.795 -0.385 RESID 61 (D): N 119.900 119.900 119.214 0.686 RESID 61 (D): HA 4.210 4.210 4.280 -0.070 RESID 61 (D): C 176.700 176.700 178.213 -1.513 RESID 61 (D): CA 57.100 57.100 57.860 -0.760 RESID 61 (D): CB 40.100 40.100 40.541 -0.441 RESID 61 (D): H 7.610 7.610 7.965 -0.355 RESID 62 (A): N 122.100 122.100 121.278 0.822 RESID 62 (A): HA 2.420 2.420 3.709 -1.289 RESID 62 (A): C 179.300 179.300 179.420 -0.120 RESID 62 (A): CA 54.600 54.600 54.283 0.317 RESID 62 (A): CB 19.100 19.100 17.506 1.594 RESID 62 (A): H 7.470 7.470 7.246 0.224 RESID 63 (I): N 116.900 116.900 118.360 -1.460 RESID 63 (I): HA 3.240 3.240 3.869 -0.629 RESID 63 (I): C 177.800 177.800 176.806 0.994 RESID 63 (I): CA 65.600 65.600 63.958 1.643 RESID 63 (I): CB 38.900 38.900 38.227 0.673 RESID 63 (I): H 7.620 7.620 7.786 -0.166 RESID 64 (K): N 117.500 117.500 116.956 0.544 RESID 64 (K): HA 3.900 3.900 4.045 -0.145 RESID 64 (K): C 178.900 178.900 178.924 -0.024 RESID 64 (K): CA 58.800 58.800 58.422 0.378 RESID 64 (K): CB 32.600 32.600 32.096 0.504 RESID 64 (K): H 7.510 7.510 7.929 -0.419 RESID 65 (E): N 113.700 113.700 119.905 -6.205 RESID 65 (E): HA 4.160 4.160 4.217 -0.057 RESID 65 (E): C 178.300 178.300 177.738 0.562 RESID 65 (E): CA 58.300 58.300 58.516 -0.216 RESID 65 (E): CB 30.700 30.700 29.563 1.137 RESID 65 (E): H 7.900 7.900 7.927 -0.027 RESID 66 (K): N 114.500 114.500 117.944 -3.444 RESID 66 (K): HA 4.470 4.470 4.658 -0.188 RESID 66 (K): C 177.500 177.500 176.329 1.171 RESID 66 (K): CA 54.400 54.400 54.548 -0.148 RESID 66 (K): CB 33.000 33.000 31.894 1.106 RESID 66 (K): H 8.060 8.060 7.860 0.200 RESID 67 (D): N 118.800 118.800 119.956 -1.156 RESID 67 (D): HA 4.220 4.220 4.518 -0.298 RESID 67 (D): C 177.700 177.700 177.402 0.298 RESID 67 (D): CA 58.400 58.400 54.759 3.641 RESID 67 (D): CB 41.400 41.400 41.525 -0.125 RESID 67 (D): H 7.750 7.750 7.497 0.253 RESID 68 (G): N 115.800 115.800 107.993 7.807 RESID 68 (G): C 173.800 173.800 174.632 -0.832 RESID 68 (G): CA 45.900 45.900 44.638 1.262 RESID 68 (G): H 8.510 8.510 8.647 -0.137 RESID 69 (C): N 119.200 119.200 118.553 0.647 RESID 69 (C): HA 4.160 4.160 4.445 -0.285 RESID 69 (C): C 172.600 172.600 176.152 -3.552 RESID 69 (C): CA 58.000 58.000 58.787 -0.787 RESID 69 (C): CB 28.700 28.700 27.668 1.032 RESID 69 (C): H 7.890 7.890 7.980 -0.090 RESID 70 (D): N 122.300 122.300 123.653 -1.353 RESID 70 (D): HA 4.830 4.830 4.815 0.015 RESID 70 (D): C 176.400 176.400 175.322 1.078 RESID 70 (D): CA 54.700 54.700 55.306 -0.606 RESID 70 (D): CB 42.700 42.700 40.590 2.110 RESID 70 (D): H 8.400 8.400 8.072 0.328 RESID 71 (F): N 127.800 127.800 125.186 2.614 RESID 71 (F): HA 4.600 4.600 4.593 0.007 RESID 71 (F): C 173.600 173.600 174.875 -1.275 RESID 71 (F): CA 56.800 56.800 58.270 -1.470 RESID 71 (F): CB 40.700 40.700 42.102 -1.402 RESID 71 (F): H 9.430 9.430 7.993 1.437 RESID 72 (E): N 123.600 123.600 124.358 -0.758 RESID 72 (E): HA 3.540 3.540 4.112 -0.572 RESID 72 (E): C 175.500 175.500 176.423 -0.923 RESID 72 (E): CA 56.700 56.700 57.008 -0.308 RESID 72 (E): CB 27.300 27.300 28.223 -0.923 RESID 72 (E): H 8.930 8.930 9.365 -0.435 RESID 73 (G): N 105.100 105.100 105.516 -0.416 RESID 73 (G): C 174.100 174.100 173.889 0.211 RESID 73 (G): CA 45.600 45.600 45.060 0.540 RESID 73 (G): H 8.340 8.340 8.457 -0.117 RESID 74 (N): N 121.000 121.000 120.456 0.544 RESID 74 (N): HA 4.760 4.760 4.878 -0.118 RESID 74 (N): C 174.000 174.000 173.903 0.097 RESID 74 (N): CA 50.900 50.900 51.978 -1.078 RESID 74 (N): CB 39.700 39.700 39.907 -0.207 RESID 74 (N): H 7.740 7.740 7.765 -0.025 RESID 75 (K): N 121.300 121.300 126.246 -4.946 RESID 75 (K): HA 4.470 4.470 4.680 -0.210 RESID 75 (K): C 176.900 176.900 174.795 2.105 RESID 75 (K): CA 55.300 55.300 55.058 0.242 RESID 75 (K): CB 31.900 31.900 31.549 0.351 RESID 75 (K): H 8.410 8.410 8.634 -0.224 RESID 76 (L): N 127.500 127.500 124.302 3.198 RESID 76 (L): HA 4.430 4.430 4.653 -0.223 RESID 76 (L): C 177.600 177.600 174.693 2.907 RESID 76 (L): CA 55.300 55.300 55.032 0.268 RESID 76 (L): CB 43.100 43.100 46.001 -2.901 RESID 76 (L): H 8.950 8.950 8.278 0.672 RESID 77 (R): N 122.600 122.600 125.829 -3.229 RESID 77 (R): HA 4.900 4.900 4.661 0.239 RESID 77 (R): C 174.700 174.700 174.196 0.504 RESID 77 (R): CA 54.000 54.000 55.039 -1.039 RESID 77 (R): CB 32.300 32.300 30.106 2.194 RESID 77 (R): H 7.530 7.530 8.474 -0.944 RESID 78 (V): N 127.400 127.400 126.579 0.821 RESID 78 (V): HA 5.280 5.280 4.354 0.926 RESID 78 (V): C 174.200 174.200 174.023 0.177 RESID 78 (V): CA 61.200 61.200 61.688 -0.488 RESID 78 (V): CB 33.400 33.400 33.379 0.021 RESID 78 (V): H 9.530 9.530 8.483 1.047 RESID 79 (E): N 121.500 121.500 127.616 -6.116 RESID 79 (E): HA 4.710 4.710 4.744 -0.034 RESID 79 (E): C 174.600 174.600 174.320 0.280 RESID 79 (E): CA 53.900 53.900 54.820 -0.920 RESID 79 (E): CB 34.400 34.400 34.322 0.078 RESID 79 (E): H 8.960 8.960 8.830 0.130 RESID 80 (V): N 120.800 120.800 121.057 -0.257 RESID 80 (V): HA 4.370 4.370 4.093 0.277 RESID 80 (V): CA 61.000 61.000 60.189 0.811 RESID 80 (V): CB 32.100 32.100 30.999 1.101 RESID 80 (V): H 8.390 8.390 8.556 -0.166 RESID 81 (P): HA 4.260 4.260 4.460 -0.200 RESID 81 (P): C 176.100 176.100 175.432 0.668 RESID 81 (P): CA 63.100 63.100 63.322 -0.222 RESID 81 (P): CB 32.100 32.100 32.549 -0.449 RESID 82 (F): N 121.100 121.100 114.857 6.243 RESID 82 (F): HA 4.290 4.290 4.646 -0.356 RESID 82 (F): C 175.300 175.300 174.702 0.598 RESID 82 (F): CA 58.100 58.100 56.668 1.432 RESID 82 (F): CB 39.400 39.400 38.869 0.531 RESID 82 (F): H 8.100 8.100 7.094 1.006 RESID 83 (N): N 120.500 120.500 118.661 1.839 RESID 83 (N): HA 4.440 4.440 4.426 0.014 RESID 83 (N): C 174.100 174.100 175.601 -1.501 RESID 83 (N): CA 52.700 52.700 53.629 -0.929 RESID 83 (N): CB 38.700 38.700 37.497 1.203 RESID 83 (N): H 8.070 8.070 8.132 -0.062 RESID 84 (A): N 124.200 124.200 121.490 2.710 RESID 84 (A): HA 4.080 4.080 4.146 -0.066 RESID 84 (A): C 177.100 177.100 177.538 -0.438 RESID 84 (A): CA 52.400 52.400 54.351 -1.951 RESID 84 (A): CB 19.100 19.100 18.300 0.800 RESID 84 (A): H 7.940 7.940 8.771 -0.831 RESID 85 (R): N 119.900 119.900 121.245 -1.345 RESID 85 (R): HA 4.150 4.150 4.462 -0.312 RESID 85 (R): C 175.200 175.200 174.753 0.447 RESID 85 (R): CA 56.000 56.000 55.323 0.677 RESID 85 (R): CB 30.800 30.800 31.321 -0.521 RESID 85 (R): H 8.010 8.010 8.643 -0.633 N HA C CA CB H RESID 1 (M): 6.516 -0.394 1.149 0.135 -2.370 0.161 RESID 2 (V): 3.208 -0.488 -0.070 -0.732 -1.357 -0.497 RESID 3 (I): 2.749 0.127 0.757 -1.581 1.247 0.445 RESID 4 (R): -1.972 -0.369 0.317 0.820 -0.987 0.065 RESID 5 (E): 1.196 0.023 0.933 -0.412 1.802 -0.260 RESID 6 (S): 3.701 -0.391 1.409 1.356 -0.594 0.580 RESID 7 (V): -0.442 -0.217 0.709 0.295 -0.849 -0.262 RESID 8 (S): -3.995 -0.334 -0.948 0.187 -0.136 -0.016 RESID 9 (R): -1.170 0.591 -0.045 0.353 0.328 -0.921 RESID 10 (I): -4.804 0.745 -1.117 -0.944 -0.967 1.021 RESID 11 (Y): -4.531 0.239 -0.647 -1.525 0.688 0.408 RESID 12 (V): -2.045 -0.405 -0.856 -0.210 0.582 0.063 RESID 13 (G): 0.358 ----- -0.599 0.425 ----- 1.042 RESID 14 (N): -0.857 0.048 1.031 -1.126 0.215 0.261 RESID 15 (L): 0.549 0.177 ----- 3.152 -0.490 -0.315 RESID 16 (P): ----- -0.619 -5.616 0.091 -0.732 ----- RESID 17 (S): -1.956 0.194 0.313 -1.349 1.665 -0.310 RESID 18 (H): -0.325 -0.125 0.342 -0.542 -1.598 0.298 RESID 19 (V): -3.195 -0.354 -1.647 0.297 0.663 -1.594 RESID 20 (S): -2.832 0.062 0.505 -1.415 1.928 0.456 RESID 21 (S): -0.842 -0.193 -0.224 0.591 3.904 0.331 RESID 22 (R): -0.202 -0.184 0.181 -0.354 -0.034 -0.670 RESID 23 (D): 0.075 -0.109 0.454 0.436 1.124 -0.457 RESID 24 (V): -0.877 -0.727 -1.004 1.231 0.439 -0.407 RESID 25 (E): -0.731 -0.583 -0.540 1.297 0.487 0.224 RESID 26 (N): -3.539 -0.149 -0.175 -0.427 -0.858 0.037 RESID 27 (E): -1.398 0.070 -2.734 -2.029 -0.208 -0.609 RESID 28 (F): -3.859 -0.159 -1.450 -0.954 1.670 -0.387 RESID 29 (R): 0.903 -0.027 -1.858 -1.114 -0.751 -0.180 RESID 30 (K): -3.095 -0.174 -1.933 -0.709 -0.632 -0.305 RESID 31 (Y): -1.007 -0.138 -2.063 -0.636 -1.526 -0.057 RESID 32 (G): 0.674 ----- 4.629 0.081 ----- -0.593 RESID 33 (N): -5.306 -0.371 0.092 0.246 -0.616 -0.057 RESID 34 (I): 6.013 -0.536 0.795 -0.777 1.523 -0.048 RESID 35 (L): -0.594 -0.310 0.029 -0.482 -0.094 -0.048 RESID 36 (K): 0.328 -0.452 -0.719 0.165 0.786 -0.914 RESID 37 (C): 4.040 -0.627 -1.896 0.227 -2.604 -0.089 RESID 38 (D): 2.523 0.076 -0.132 -0.086 -0.260 -0.226 RESID 39 (V): 1.350 -0.159 0.940 1.071 0.021 0.017 RESID 40 (K): 0.555 -0.382 -1.136 -1.115 -0.119 0.474 RESID 41 (K): -5.142 0.327 2.214 -0.005 1.036 -0.428 RESID 42 (T): -3.393 -0.047 0.709 -0.129 1.660 0.496 RESID 43 (V): -0.338 -0.175 1.039 0.666 0.158 0.209 RESID 44 (S): -2.284 -0.106 -0.461 0.268 0.301 -0.180 RESID 45 (G): 0.337 ----- -0.432 0.243 ----- 0.081 RESID 46 (A): 0.799 0.062 0.773 0.094 0.180 -0.323 RESID 47 (A): -1.768 1.041 0.890 0.297 0.203 0.376 RESID 48 (F): -0.685 -0.453 -2.762 -0.104 -2.245 0.379 RESID 49 (A): -2.214 0.459 0.635 -1.262 0.998 0.276 RESID 50 (F): -7.203 0.124 2.664 0.426 -0.441 0.091 RESID 51 (I): -3.024 0.186 0.351 0.074 1.990 0.262 RESID 52 (E): -2.169 -0.114 0.325 0.930 -0.422 0.140 RESID 53 (F): 1.090 -0.300 0.199 3.752 0.246 0.688 RESID 54 (E): 0.911 -0.245 -0.784 0.818 0.709 -0.402 RESID 55 (D): -3.308 0.102 1.103 -0.929 2.489 0.749 RESID 56 (A): 1.941 0.046 1.592 0.314 -0.208 0.431 RESID 57 (R): 1.319 -0.240 1.184 0.207 -0.108 0.577 RESID 58 (D): 1.778 -0.458 -1.060 -0.348 -0.708 -1.130 RESID 59 (A): -2.398 -0.999 -0.645 0.233 0.366 -1.257 RESID 60 (A): -3.505 -0.128 1.943 -0.302 -0.356 -0.385 RESID 61 (D): 0.686 -0.070 -1.513 -0.760 -0.441 -0.355 RESID 62 (A): 0.822 -1.289 -0.120 0.317 1.594 0.224 RESID 63 (I): -1.460 -0.629 0.994 1.643 0.673 -0.166 RESID 64 (K): 0.544 -0.145 -0.024 0.378 0.504 -0.419 RESID 65 (E): -6.205 -0.057 0.562 -0.216 1.137 -0.027 RESID 66 (K): -3.444 -0.188 1.171 -0.148 1.106 0.200 RESID 67 (D): -1.156 -0.298 0.298 3.641 -0.125 0.253 RESID 68 (G): 7.807 ----- -0.832 1.262 ----- -0.137 RESID 69 (C): 0.647 -0.285 -3.552 -0.787 1.032 -0.090 RESID 70 (D): -1.353 0.015 1.078 -0.606 2.110 0.328 RESID 71 (F): 2.614 0.007 -1.275 -1.470 -1.402 1.437 RESID 72 (E): -0.758 -0.572 -0.923 -0.308 -0.923 -0.435 RESID 73 (G): -0.416 ----- 0.211 0.540 ----- -0.117 RESID 74 (N): 0.544 -0.118 0.097 -1.078 -0.207 -0.025 RESID 75 (K): -4.946 -0.210 2.105 0.242 0.351 -0.224 RESID 76 (L): 3.198 -0.223 2.907 0.268 -2.901 0.672 RESID 77 (R): -3.229 0.239 0.504 -1.039 2.194 -0.944 RESID 78 (V): 0.821 0.926 0.177 -0.488 0.021 1.047 RESID 79 (E): -6.116 -0.034 0.280 -0.920 0.078 0.130 RESID 80 (V): -0.257 0.277 ----- 0.811 1.101 -0.166 RESID 81 (P): ----- -0.200 0.668 -0.222 -0.449 ----- RESID 82 (F): 6.243 -0.356 0.598 1.432 0.531 1.006 RESID 83 (N): 1.839 0.014 -1.501 -0.929 1.203 -0.062 RESID 84 (A): 2.710 -0.066 -0.438 -1.951 0.800 -0.831 RESID 85 (R): -1.345 -0.312 0.447 0.677 -0.521 -0.633 DATA CS_STAT_INFO N RMS: 2.945 ppm Count: 83 Average Difference: 0.558 +/- 2.909 ppm DATA CS_STAT_INFO HA RMS: 0.404 ppm Count: 91 Average Difference: 0.120 +/- 0.387 ppm DATA CS_STAT_INFO C RMS: 1.420 ppm Count: 84 Average Difference: 0.016 +/- 1.428 ppm DATA CS_STAT_INFO CA RMS: 1.043 ppm Count: 86 Average Difference: 0.021 +/- 1.049 ppm DATA CS_STAT_INFO CB RMS: 1.257 ppm Count: 81 Average Difference: -0.134 +/- 1.258 ppm DATA CS_STAT_INFO HN RMS: 0.534 ppm Count: 83 Average Difference: 0.024 +/- 0.536 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 0 (H): HA 4.590 4.590 4.965 -0.375 RESID 0 (H): C 174.000 174.000 174.108 -0.108 RESID 0 (H): CA 55.300 55.300 55.912 -0.612 RESID 0 (H): CB 29.300 29.300 32.061 -2.761 RESID 1 (M): N 122.300 122.300 119.603 2.697 RESID 1 (M): HA 4.340 4.340 4.785 -0.445 RESID 1 (M): C 175.600 175.600 175.872 -0.272 RESID 1 (M): CA 55.600 55.600 54.944 0.655 RESID 1 (M): CB 32.800 32.800 33.508 -0.708 RESID 1 (M): H 8.320 8.320 8.657 -0.337 RESID 2 (V): N 123.700 123.700 114.944 8.756 RESID 2 (V): HA 3.960 3.960 4.525 -0.565 RESID 2 (V): C 175.600 175.600 174.968 0.632 RESID 2 (V): CA 62.300 62.300 60.517 1.783 RESID 2 (V): CB 32.800 32.800 34.618 -1.818 RESID 2 (V): H 8.220 8.220 7.707 0.513 RESID 3 (I): N 125.800 125.800 117.323 8.477 RESID 3 (I): HA 4.050 4.050 3.875 0.175 RESID 3 (I): C 175.800 175.800 174.503 1.297 RESID 3 (I): CA 60.700 60.700 61.728 -1.028 RESID 3 (I): CB 38.300 38.300 37.745 0.555 RESID 3 (I): H 8.250 8.250 8.218 0.032 RESID 4 (R): N 126.200 126.200 126.766 -0.566 RESID 4 (R): HA 4.180 4.180 5.062 -0.882 RESID 4 (R): C 175.900 175.900 175.941 -0.041 RESID 4 (R): CA 56.000 56.000 55.103 0.897 RESID 4 (R): CB 30.700 30.700 30.404 0.296 RESID 4 (R): H 8.380 8.380 8.681 -0.301 RESID 5 (E): N 122.400 122.400 120.976 1.424 RESID 5 (E): HA 4.140 4.140 4.406 -0.266 RESID 5 (E): C 176.100 176.100 175.190 0.910 RESID 5 (E): CA 56.600 56.600 55.534 1.066 RESID 5 (E): CB 30.300 30.300 30.369 -0.069 RESID 5 (E): H 8.410 8.410 7.909 0.501 RESID 6 (S): N 116.900 116.900 114.356 2.544 RESID 6 (S): HA 4.350 4.350 4.215 0.135 RESID 6 (S): C 174.300 174.300 172.695 1.605 RESID 6 (S): CA 58.200 58.200 58.927 -0.727 RESID 6 (S): CB 63.800 63.800 63.294 0.506 RESID 6 (S): H 8.350 8.350 8.300 0.050 RESID 7 (V): N 119.700 119.700 121.209 -1.509 RESID 7 (V): HA 4.300 4.300 4.274 0.026 RESID 7 (V): C 175.500 175.500 174.114 1.386 RESID 7 (V): CA 61.700 61.700 62.072 -0.372 RESID 7 (V): CB 32.800 32.800 35.015 -2.215 RESID 7 (V): H 7.960 7.960 8.064 -0.104 RESID 8 (S): N 117.700 117.700 122.596 -4.896 RESID 8 (S): HA 4.240 4.240 4.869 -0.629 RESID 8 (S): C 172.500 172.500 173.097 -0.597 RESID 8 (S): CA 58.500 58.500 58.392 0.108 RESID 8 (S): CB 63.600 63.600 63.343 0.257 RESID 8 (S): H 8.470 8.470 8.752 -0.282 RESID 9 (R): N 123.200 123.200 124.758 -1.558 RESID 9 (R): HA 5.500 5.500 4.983 0.517 RESID 9 (R): C 175.000 175.000 173.837 1.163 RESID 9 (R): CA 54.300 54.300 54.399 -0.099 RESID 9 (R): CB 33.400 33.400 33.282 0.118 RESID 9 (R): H 7.500 7.500 8.592 -1.092 RESID 10 (I): N 114.600 114.600 119.513 -4.913 RESID 10 (I): HA 4.900 4.900 4.170 0.730 RESID 10 (I): C 173.000 173.000 173.968 -0.968 RESID 10 (I): CA 59.000 59.000 60.019 -1.019 RESID 10 (I): CB 40.900 40.900 41.792 -0.892 RESID 10 (I): H 8.910 8.910 8.061 0.849 RESID 11 (Y): N 123.600 123.600 129.154 -5.554 RESID 11 (Y): HA 4.940 4.940 5.109 -0.169 RESID 11 (Y): C 173.000 173.000 173.455 -0.455 RESID 11 (Y): CA 55.900 55.900 56.399 -0.499 RESID 11 (Y): CB 40.900 40.900 40.574 0.326 RESID 11 (Y): H 9.000 9.000 8.797 0.203 RESID 12 (V): N 126.400 126.400 129.038 -2.638 RESID 12 (V): HA 4.560 4.560 5.107 -0.547 RESID 12 (V): C 174.100 174.100 173.812 0.288 RESID 12 (V): CA 60.200 60.200 59.802 0.398 RESID 12 (V): CB 33.400 33.400 34.292 -0.892 RESID 12 (V): H 8.390 8.390 8.585 -0.195 RESID 13 (G): N 112.700 112.700 114.430 -1.730 RESID 13 (G): C 173.100 173.100 173.082 0.018 RESID 13 (G): CA 43.300 43.300 43.498 -0.198 RESID 13 (G): H 9.570 9.570 8.725 0.845 RESID 14 (N): N 114.100 114.100 115.991 -1.891 RESID 14 (N): HA 4.270 4.270 4.222 0.048 RESID 14 (N): C 175.800 175.800 174.885 0.915 RESID 14 (N): CA 53.600 53.600 54.446 -0.846 RESID 14 (N): CB 37.700 37.700 37.344 0.356 RESID 14 (N): H 8.730 8.730 8.353 0.377 RESID 15 (L): N 116.000 116.000 115.249 0.751 RESID 15 (L): HA 4.990 4.990 4.827 0.163 RESID 15 (L): CA 55.600 55.600 52.597 3.003 RESID 15 (L): CB 41.600 41.600 42.009 -0.409 RESID 15 (L): H 7.240 7.240 7.357 -0.117 RESID 16 (P): HA 4.070 4.070 4.439 -0.369 RESID 16 (P): C 171.500 171.500 177.034 -5.534 RESID 16 (P): CA 62.500 62.500 63.140 -0.640 RESID 16 (P): CB 32.000 32.000 31.666 0.334 RESID 17 (S): N 115.200 115.200 119.078 -3.878 RESID 17 (S): HA 4.310 4.310 4.145 0.165 RESID 17 (S): C 174.200 174.200 173.806 0.394 RESID 17 (S): CA 58.200 58.200 58.762 -0.562 RESID 17 (S): CB 63.900 63.900 63.091 0.809 RESID 17 (S): H 8.400 8.400 8.550 -0.150 RESID 18 (H): N 120.600 120.600 121.093 -0.493 RESID 18 (H): HA 4.550 4.550 4.560 -0.010 RESID 18 (H): C 175.100 175.100 174.388 0.712 RESID 18 (H): CA 55.500 55.500 55.439 0.061 RESID 18 (H): CB 29.300 29.300 30.323 -1.023 RESID 18 (H): H 8.510 8.510 8.153 0.357 RESID 19 (V): N 116.400 116.400 120.545 -4.145 RESID 19 (V): HA 4.260 4.260 4.203 0.057 RESID 19 (V): C 174.000 174.000 175.647 -1.647 RESID 19 (V): CA 61.900 61.900 62.405 -0.505 RESID 19 (V): CB 32.600 32.600 32.183 0.417 RESID 19 (V): H 6.830 6.830 8.286 -1.456 RESID 20 (S): N 119.000 119.000 120.338 -1.338 RESID 20 (S): HA 4.710 4.710 4.668 0.042 RESID 20 (S): C 175.900 175.900 175.633 0.267 RESID 20 (S): CA 55.800 55.800 57.304 -1.504 RESID 20 (S): CB 66.600 66.600 64.563 2.037 RESID 20 (S): H 8.850 8.850 8.015 0.835 RESID 21 (S): N 117.600 117.600 118.442 -0.842 RESID 21 (S): HA 3.880 3.880 4.089 -0.209 RESID 21 (S): C 176.200 176.200 176.508 -0.308 RESID 21 (S): CA 62.300 62.300 61.172 1.128 RESID 21 (S): CB 66.800 66.800 62.944 3.856 RESID 21 (S): H 9.100 9.100 8.812 0.288 RESID 22 (R): N 121.200 121.200 121.437 -0.237 RESID 22 (R): HA 3.990 3.990 4.097 -0.107 RESID 22 (R): C 177.900 177.900 177.838 0.062 RESID 22 (R): CA 58.700 58.700 59.271 -0.571 RESID 22 (R): CB 29.600 29.600 29.867 -0.267 RESID 22 (R): H 7.990 7.990 8.418 -0.428 RESID 23 (D): N 118.800 118.800 120.260 -1.460 RESID 23 (D): HA 4.390 4.390 4.499 -0.109 RESID 23 (D): C 179.200 179.200 179.092 0.108 RESID 23 (D): CA 57.300 57.300 57.898 -0.598 RESID 23 (D): CB 41.000 41.000 40.448 0.552 RESID 23 (D): H 7.510 7.510 7.793 -0.283 RESID 24 (V): N 119.600 119.600 119.586 0.014 RESID 24 (V): HA 3.370 3.370 3.894 -0.524 RESID 24 (V): C 177.500 177.500 178.154 -0.654 RESID 24 (V): CA 66.900 66.900 66.691 0.210 RESID 24 (V): CB 31.400 31.400 31.011 0.389 RESID 24 (V): H 7.470 7.470 8.457 -0.987 RESID 25 (E): N 121.300 121.300 120.200 1.100 RESID 25 (E): HA 3.570 3.570 4.059 -0.489 RESID 25 (E): C 178.400 178.400 179.378 -0.978 RESID 25 (E): CA 60.600 60.600 60.019 0.581 RESID 25 (E): CB 29.600 29.600 29.508 0.092 RESID 25 (E): H 8.610 8.610 7.965 0.645 RESID 26 (N): N 114.900 114.900 117.491 -2.591 RESID 26 (N): HA 4.310 4.310 4.613 -0.303 RESID 26 (N): C 177.400 177.400 177.901 -0.501 RESID 26 (N): CA 55.900 55.900 56.464 -0.564 RESID 26 (N): CB 37.900 37.900 38.930 -1.030 RESID 26 (N): H 8.230 8.230 8.248 -0.018 RESID 27 (E): N 118.900 118.900 120.709 -1.809 RESID 27 (E): HA 4.140 4.140 4.159 -0.019 RESID 27 (E): C 176.400 176.400 178.162 -1.762 RESID 27 (E): CA 57.400 57.400 58.755 -1.355 RESID 27 (E): CB 29.400 29.400 29.557 -0.157 RESID 27 (E): H 7.380 7.380 8.129 -0.749 RESID 28 (F): N 113.900 113.900 115.235 -1.335 RESID 28 (F): HA 4.550 4.550 4.038 0.512 RESID 28 (F): C 176.300 176.300 177.632 -1.332 RESID 28 (F): CA 60.000 60.000 59.654 0.346 RESID 28 (F): CB 40.800 40.800 39.433 1.367 RESID 28 (F): H 7.690 7.690 7.873 -0.183 RESID 29 (R): N 121.500 121.500 121.746 -0.246 RESID 29 (R): HA 4.410 4.410 4.025 0.385 RESID 29 (R): C 177.100 177.100 177.826 -0.726 RESID 29 (R): CA 58.200 58.200 58.774 -0.574 RESID 29 (R): CB 29.300 29.300 29.090 0.210 RESID 29 (R): H 8.170 8.170 8.095 0.075 RESID 30 (K): N 117.200 117.200 120.575 -3.375 RESID 30 (K): HA 3.830 3.830 4.029 -0.199 RESID 30 (K): C 177.100 177.100 178.334 -1.234 RESID 30 (K): CA 57.800 57.800 58.549 -0.749 RESID 30 (K): CB 31.100 31.100 31.835 -0.735 RESID 30 (K): H 7.630 7.630 8.038 -0.408 RESID 31 (Y): N 117.300 117.300 116.158 1.142 RESID 31 (Y): HA 4.150 4.150 4.215 -0.065 RESID 31 (Y): C 174.400 174.400 175.526 -1.126 RESID 31 (Y): CA 59.900 59.900 58.256 1.644 RESID 31 (Y): CB 37.900 37.900 38.467 -0.567 RESID 31 (Y): H 7.400 7.400 7.517 -0.117 RESID 32 (G): N 104.200 104.200 104.296 -0.096 RESID 32 (G): C 177.000 177.000 172.903 4.097 RESID 32 (G): CA 44.500 44.500 44.620 -0.120 RESID 32 (G): H 7.260 7.260 7.205 0.055 RESID 33 (N): N 115.300 115.300 118.613 -3.313 RESID 33 (N): HA 4.440 4.440 4.376 0.064 RESID 33 (N): C 175.500 175.500 173.965 1.535 RESID 33 (N): CA 54.300 54.300 54.649 -0.349 RESID 33 (N): CB 38.400 38.400 38.948 -0.548 RESID 33 (N): H 8.410 8.410 8.238 0.172 RESID 34 (I): N 126.800 126.800 125.466 1.334 RESID 34 (I): HA 3.790 3.790 4.650 -0.860 RESID 34 (I): C 175.600 175.600 175.805 -0.205 RESID 34 (I): CA 61.300 61.300 61.660 -0.360 RESID 34 (I): CB 40.000 40.000 38.258 1.742 RESID 34 (I): H 8.100 8.100 8.725 -0.625 RESID 35 (L): N 127.400 127.400 129.268 -1.868 RESID 35 (L): HA 4.160 4.160 4.462 -0.302 RESID 35 (L): C 177.200 177.200 176.740 0.460 RESID 35 (L): CA 55.500 55.500 55.466 0.034 RESID 35 (L): CB 42.700 42.700 42.041 0.659 RESID 35 (L): H 8.760 8.760 8.797 -0.037 RESID 36 (K): N 116.900 116.900 119.397 -2.497 RESID 36 (K): HA 4.240 4.240 4.529 -0.289 RESID 36 (K): C 173.600 173.600 173.994 -0.394 RESID 36 (K): CA 55.900 55.900 55.723 0.177 RESID 36 (K): CB 36.600 36.600 35.093 1.507 RESID 36 (K): H 7.100 7.100 7.607 -0.507 RESID 37 (C): N 125.300 125.300 123.245 2.055 RESID 37 (C): HA 4.700 4.700 5.324 -0.624 RESID 37 (C): C 171.600 171.600 173.219 -1.619 RESID 37 (C): CA 57.900 57.900 56.660 1.240 RESID 37 (C): CB 27.100 27.100 30.093 -2.993 RESID 37 (C): H 8.630 8.630 8.703 -0.073 RESID 38 (D): N 128.200 128.200 126.077 2.123 RESID 38 (D): HA 4.950 4.950 4.935 0.015 RESID 38 (D): C 174.300 174.300 174.202 0.098 RESID 38 (D): CA 53.200 53.200 53.750 -0.550 RESID 38 (D): CB 44.300 44.300 44.536 -0.236 RESID 38 (D): H 8.420 8.420 8.889 -0.469 RESID 39 (V): N 123.600 123.600 124.621 -1.021 RESID 39 (V): HA 4.300 4.300 4.399 -0.099 RESID 39 (V): C 175.000 175.000 175.560 -0.560 RESID 39 (V): CA 61.700 61.700 61.440 0.260 RESID 39 (V): CB 33.100 33.100 32.774 0.326 RESID 39 (V): H 8.420 8.420 8.433 -0.013 RESID 40 (K): N 128.900 128.900 128.954 -0.054 RESID 40 (K): HA 4.320 4.320 4.676 -0.356 RESID 40 (K): C 173.700 173.700 175.590 -1.890 RESID 40 (K): CA 53.900 53.900 53.027 0.873 RESID 40 (K): CB 35.500 35.500 34.760 0.740 RESID 40 (K): H 8.650 8.650 8.619 0.031 RESID 41 (K): N 117.800 117.800 121.203 -3.403 RESID 41 (K): HA 4.980 4.980 4.838 0.142 RESID 41 (K): C 177.800 177.800 175.637 2.163 RESID 41 (K): CA 54.600 54.600 54.236 0.364 RESID 41 (K): CB 35.000 35.000 34.429 0.571 RESID 41 (K): H 7.920 7.920 8.245 -0.325 RESID 42 (T): N 113.000 113.000 115.890 -2.890 RESID 42 (T): HA 4.680 4.680 4.672 0.008 RESID 42 (T): C 176.900 176.900 176.309 0.591 RESID 42 (T): CA 60.200 60.200 60.288 -0.088 RESID 42 (T): CB 71.600 71.600 69.936 1.664 RESID 42 (T): H 8.640 8.640 8.150 0.490 RESID 43 (V): N 120.000 120.000 123.931 -3.931 RESID 43 (V): HA 3.920 3.920 4.007 -0.087 RESID 43 (V): C 177.000 177.000 176.313 0.687 RESID 43 (V): CA 64.700 64.700 63.868 0.832 RESID 43 (V): CB 31.800 31.800 31.919 -0.119 RESID 43 (V): H 8.680 8.680 8.598 0.082 RESID 44 (S): N 113.500 113.500 115.477 -1.977 RESID 44 (S): HA 4.360 4.360 4.381 -0.021 RESID 44 (S): C 174.800 174.800 175.426 -0.626 RESID 44 (S): CA 58.400 58.400 59.232 -0.832 RESID 44 (S): CB 63.500 63.500 63.823 -0.323 RESID 44 (S): H 7.850 7.850 7.792 0.058 RESID 45 (G): N 110.200 110.200 109.039 1.161 RESID 45 (G): C 173.500 173.500 173.552 -0.052 RESID 45 (G): CA 45.300 45.300 44.822 0.478 RESID 45 (G): H 7.810 7.810 7.583 0.227 RESID 46 (A): N 123.700 123.700 122.406 1.294 RESID 46 (A): HA 4.390 4.390 4.416 -0.026 RESID 46 (A): C 176.100 176.100 175.268 0.832 RESID 46 (A): CA 51.900 51.900 51.136 0.764 RESID 46 (A): CB 19.800 19.800 20.113 -0.313 RESID 46 (A): H 7.470 7.470 7.734 -0.264 RESID 47 (A): N 123.100 123.100 124.402 -1.302 RESID 47 (A): HA 5.200 5.200 4.484 0.716 RESID 47 (A): C 176.100 176.100 175.438 0.662 RESID 47 (A): CA 50.900 50.900 50.208 0.692 RESID 47 (A): CB 21.900 21.900 21.226 0.674 RESID 47 (A): H 8.350 8.350 8.152 0.198 RESID 48 (F): N 118.300 118.300 117.577 0.723 RESID 48 (F): HA 5.030 5.030 5.688 -0.658 RESID 48 (F): C 171.600 171.600 174.348 -2.748 RESID 48 (F): CA 55.700 55.700 55.557 0.143 RESID 48 (F): CB 41.200 41.200 43.353 -2.153 RESID 48 (F): H 8.550 8.550 8.563 -0.014 RESID 49 (A): N 120.000 120.000 122.196 -2.196 RESID 49 (A): HA 5.330 5.330 4.962 0.368 RESID 49 (A): C 175.500 175.500 174.886 0.614 RESID 49 (A): CA 49.300 49.300 50.325 -1.025 RESID 49 (A): CB 23.700 23.700 22.324 1.376 RESID 49 (A): H 9.130 9.130 8.890 0.240 RESID 50 (F): N 115.900 115.900 123.839 -7.939 RESID 50 (F): HA 5.600 5.600 5.612 -0.012 RESID 50 (F): C 176.000 176.000 173.390 2.610 RESID 50 (F): CA 56.500 56.500 55.642 0.859 RESID 50 (F): CB 42.200 42.200 42.466 -0.266 RESID 50 (F): H 8.100 8.100 8.903 -0.803 RESID 51 (I): N 122.800 122.800 126.072 -3.272 RESID 51 (I): HA 4.450 4.450 4.498 -0.048 RESID 51 (I): C 173.700 173.700 174.349 -0.649 RESID 51 (I): CA 60.200 60.200 59.770 0.430 RESID 51 (I): CB 40.700 40.700 39.815 0.885 RESID 51 (I): H 8.570 8.570 8.441 0.129 RESID 52 (E): N 126.200 126.200 126.864 -0.664 RESID 52 (E): HA 4.770 4.770 4.797 -0.027 RESID 52 (E): C 175.300 175.300 175.387 -0.087 RESID 52 (E): CA 54.700 54.700 55.181 -0.481 RESID 52 (E): CB 31.500 31.500 30.175 1.325 RESID 52 (E): H 8.560 8.560 8.500 0.060 RESID 53 (F): N 125.500 125.500 123.502 1.998 RESID 53 (F): HA 4.800 4.800 5.290 -0.490 RESID 53 (F): C 175.400 175.400 177.520 -2.120 RESID 53 (F): CA 58.200 58.200 55.077 3.123 RESID 53 (F): CB 40.900 40.900 41.827 -0.927 RESID 53 (F): H 8.790 8.790 8.366 0.424 RESID 54 (E): N 120.500 120.500 119.792 0.708 RESID 54 (E): HA 3.930 3.930 4.205 -0.275 RESID 54 (E): C 175.300 175.300 176.702 -1.402 RESID 54 (E): CA 59.100 59.100 57.903 1.197 RESID 54 (E): CB 30.800 30.800 30.307 0.493 RESID 54 (E): H 8.180 8.180 8.767 -0.587 RESID 55 (D): N 117.100 117.100 120.508 -3.408 RESID 55 (D): HA 4.920 4.920 4.844 0.076 RESID 55 (D): C 176.400 176.400 175.341 1.059 RESID 55 (D): CA 52.400 52.400 53.410 -1.010 RESID 55 (D): CB 44.400 44.400 43.231 1.169 RESID 55 (D): H 8.590 8.590 7.456 1.134 RESID 56 (A): N 128.700 128.700 127.355 1.345 RESID 56 (A): HA 3.830 3.830 3.350 0.480 RESID 56 (A): C 179.800 179.800 178.255 1.545 RESID 56 (A): CA 55.200 55.200 54.704 0.496 RESID 56 (A): CB 18.900 18.900 19.439 -0.539 RESID 56 (A): H 8.820 8.820 8.285 0.535 RESID 57 (R): N 119.000 119.000 117.706 1.294 RESID 57 (R): HA 3.890 3.890 4.112 -0.222 RESID 57 (R): C 178.000 178.000 177.415 0.585 RESID 57 (R): CA 58.900 58.900 58.380 0.520 RESID 57 (R): CB 29.300 29.300 28.928 0.372 RESID 57 (R): H 8.910 8.910 8.522 0.388 RESID 58 (D): N 120.700 120.700 119.197 1.503 RESID 58 (D): HA 4.090 4.090 4.440 -0.350 RESID 58 (D): C 176.700 176.700 177.101 -0.401 RESID 58 (D): CA 56.500 56.500 57.243 -0.743 RESID 58 (D): CB 39.900 39.900 40.700 -0.800 RESID 58 (D): H 7.090 7.090 8.476 -1.386 RESID 59 (A): N 119.600 119.600 121.240 -1.640 RESID 59 (A): HA 3.080 3.080 3.937 -0.857 RESID 59 (A): C 178.100 178.100 178.772 -0.672 RESID 59 (A): CA 54.300 54.300 54.450 -0.150 RESID 59 (A): CB 18.400 18.400 18.879 -0.479 RESID 59 (A): H 6.520 6.520 7.836 -1.316 RESID 60 (A): N 117.700 117.700 120.962 -3.262 RESID 60 (A): HA 3.830 3.830 4.035 -0.205 RESID 60 (A): C 180.900 180.900 179.220 1.680 RESID 60 (A): CA 54.900 54.900 55.329 -0.429 RESID 60 (A): CB 17.700 17.700 18.285 -0.584 RESID 60 (A): H 7.410 7.410 7.780 -0.370 RESID 61 (D): N 119.900 119.900 118.508 1.392 RESID 61 (D): HA 4.210 4.210 4.421 -0.211 RESID 61 (D): C 176.700 176.700 178.012 -1.312 RESID 61 (D): CA 57.100 57.100 57.039 0.061 RESID 61 (D): CB 40.100 40.100 40.387 -0.287 RESID 61 (D): H 7.610 7.610 8.061 -0.451 RESID 62 (A): N 122.100 122.100 122.769 -0.669 RESID 62 (A): HA 2.420 2.420 4.015 -1.595 RESID 62 (A): C 179.300 179.300 179.551 -0.251 RESID 62 (A): CA 54.600 54.600 54.480 0.120 RESID 62 (A): CB 19.100 19.100 17.843 1.257 RESID 62 (A): H 7.470 7.470 7.204 0.266 RESID 63 (I): N 116.900 116.900 118.647 -1.747 RESID 63 (I): HA 3.240 3.240 3.940 -0.700 RESID 63 (I): C 177.800 177.800 176.907 0.893 RESID 63 (I): CA 65.600 65.600 63.218 2.382 RESID 63 (I): CB 38.900 38.900 37.956 0.944 RESID 63 (I): H 7.620 7.620 8.234 -0.614 RESID 64 (K): N 117.500 117.500 118.928 -1.428 RESID 64 (K): HA 3.900 3.900 4.354 -0.454 RESID 64 (K): C 178.900 178.900 178.077 0.823 RESID 64 (K): CA 58.800 58.800 58.113 0.687 RESID 64 (K): CB 32.600 32.600 32.046 0.554 RESID 64 (K): H 7.510 7.510 7.928 -0.418 RESID 65 (E): N 113.700 113.700 120.456 -6.756 RESID 65 (E): HA 4.160 4.160 4.166 -0.006 RESID 65 (E): C 178.300 178.300 177.746 0.554 RESID 65 (E): CA 58.300 58.300 58.334 -0.034 RESID 65 (E): CB 30.700 30.700 29.686 1.014 RESID 65 (E): H 7.900 7.900 8.047 -0.147 RESID 66 (K): N 114.500 114.500 117.629 -3.129 RESID 66 (K): HA 4.470 4.470 4.511 -0.041 RESID 66 (K): C 177.500 177.500 176.087 1.413 RESID 66 (K): CA 54.400 54.400 55.374 -0.974 RESID 66 (K): CB 33.000 33.000 32.674 0.326 RESID 66 (K): H 8.060 8.060 7.800 0.260 RESID 67 (D): N 118.800 118.800 120.460 -1.660 RESID 67 (D): HA 4.220 4.220 4.576 -0.356 RESID 67 (D): C 177.700 177.700 177.025 0.675 RESID 67 (D): CA 58.400 58.400 55.145 3.255 RESID 67 (D): CB 41.400 41.400 41.528 -0.128 RESID 67 (D): H 7.750 7.750 7.689 0.061 RESID 68 (G): N 115.800 115.800 109.993 5.807 RESID 68 (G): C 173.800 173.800 175.267 -1.467 RESID 68 (G): CA 45.900 45.900 44.585 1.315 RESID 68 (G): H 8.510 8.510 8.691 -0.181 RESID 69 (C): N 119.200 119.200 120.537 -1.337 RESID 69 (C): HA 4.160 4.160 4.873 -0.713 RESID 69 (C): C 172.600 172.600 174.248 -1.648 RESID 69 (C): CA 58.000 58.000 58.212 -0.212 RESID 69 (C): CB 28.700 28.700 28.199 0.501 RESID 69 (C): H 7.890 7.890 8.077 -0.187 RESID 70 (D): N 122.300 122.300 125.622 -3.322 RESID 70 (D): HA 4.830 4.830 4.649 0.181 RESID 70 (D): C 176.400 176.400 174.150 2.250 RESID 70 (D): CA 54.700 54.700 53.514 1.187 RESID 70 (D): CB 42.700 42.700 44.956 -2.256 RESID 70 (D): H 8.400 8.400 8.486 -0.086 RESID 71 (F): N 127.800 127.800 117.874 9.926 RESID 71 (F): HA 4.600 4.600 5.165 -0.565 RESID 71 (F): C 173.600 173.600 174.464 -0.864 RESID 71 (F): CA 56.800 56.800 56.798 0.002 RESID 71 (F): CB 40.700 40.700 41.628 -0.928 RESID 71 (F): H 9.430 9.430 7.716 1.714 RESID 72 (E): N 123.600 123.600 122.505 1.095 RESID 72 (E): HA 3.540 3.540 4.124 -0.584 RESID 72 (E): C 175.500 175.500 176.393 -0.893 RESID 72 (E): CA 56.700 56.700 56.753 -0.053 RESID 72 (E): CB 27.300 27.300 28.070 -0.770 RESID 72 (E): H 8.930 8.930 9.258 -0.328 RESID 73 (G): N 105.100 105.100 106.378 -1.278 RESID 73 (G): C 174.100 174.100 174.133 -0.033 RESID 73 (G): CA 45.600 45.600 45.014 0.586 RESID 73 (G): H 8.340 8.340 8.698 -0.358 RESID 74 (N): N 121.000 121.000 120.046 0.954 RESID 74 (N): HA 4.760 4.760 4.853 -0.093 RESID 74 (N): C 174.000 174.000 173.553 0.447 RESID 74 (N): CA 50.900 50.900 52.705 -1.805 RESID 74 (N): CB 39.700 39.700 40.890 -1.190 RESID 74 (N): H 7.740 7.740 8.171 -0.431 RESID 75 (K): N 121.300 121.300 123.237 -1.937 RESID 75 (K): HA 4.470 4.470 4.439 0.031 RESID 75 (K): C 176.900 176.900 175.560 1.340 RESID 75 (K): CA 55.300 55.300 55.999 -0.700 RESID 75 (K): CB 31.900 31.900 32.135 -0.234 RESID 75 (K): H 8.410 8.410 8.645 -0.235 RESID 76 (L): N 127.500 127.500 126.117 1.383 RESID 76 (L): HA 4.430 4.430 4.589 -0.159 RESID 76 (L): C 177.600 177.600 174.165 3.435 RESID 76 (L): CA 55.300 55.300 55.437 -0.137 RESID 76 (L): CB 43.100 43.100 44.727 -1.627 RESID 76 (L): H 8.950 8.950 8.833 0.117 RESID 77 (R): N 122.600 122.600 125.292 -2.692 RESID 77 (R): HA 4.900 4.900 4.945 -0.045 RESID 77 (R): C 174.700 174.700 174.108 0.592 RESID 77 (R): CA 54.000 54.000 54.755 -0.755 RESID 77 (R): CB 32.300 32.300 30.626 1.674 RESID 77 (R): H 7.530 7.530 8.632 -1.102 RESID 78 (V): N 127.400 127.400 126.691 0.709 RESID 78 (V): HA 5.280 5.280 4.582 0.698 RESID 78 (V): C 174.200 174.200 174.072 0.128 RESID 78 (V): CA 61.200 61.200 61.331 -0.131 RESID 78 (V): CB 33.400 33.400 33.071 0.329 RESID 78 (V): H 9.530 9.530 8.401 1.129 RESID 79 (E): N 121.500 121.500 126.429 -4.929 RESID 79 (E): HA 4.710 4.710 4.735 -0.025 RESID 79 (E): C 174.600 174.600 174.474 0.126 RESID 79 (E): CA 53.900 53.900 54.582 -0.682 RESID 79 (E): CB 34.400 34.400 34.047 0.353 RESID 79 (E): H 8.960 8.960 8.977 -0.017 RESID 80 (V): N 120.800 120.800 121.294 -0.494 RESID 80 (V): HA 4.370 4.370 4.244 0.126 RESID 80 (V): CA 61.000 61.000 59.346 1.654 RESID 80 (V): CB 32.100 32.100 31.080 1.020 RESID 80 (V): H 8.390 8.390 8.522 -0.132 RESID 81 (P): HA 4.260 4.260 4.597 -0.337 RESID 81 (P): C 176.100 176.100 175.723 0.377 RESID 81 (P): CA 63.100 63.100 63.347 -0.247 RESID 81 (P): CB 32.100 32.100 31.506 0.593 RESID 82 (F): N 121.100 121.100 113.144 7.956 RESID 82 (F): HA 4.290 4.290 4.804 -0.514 RESID 82 (F): C 175.300 175.300 174.407 0.893 RESID 82 (F): CA 58.100 58.100 53.618 4.482 RESID 82 (F): CB 39.400 39.400 38.132 1.268 RESID 82 (F): H 8.100 8.100 7.514 0.586 RESID 83 (N): N 120.500 120.500 120.859 -0.359 RESID 83 (N): HA 4.440 4.440 4.745 -0.305 RESID 83 (N): C 174.100 174.100 174.466 -0.366 RESID 83 (N): CA 52.700 52.700 53.631 -0.931 RESID 83 (N): CB 38.700 38.700 37.518 1.182 RESID 83 (N): H 8.070 8.070 8.351 -0.281 RESID 84 (A): N 124.200 124.200 125.676 -1.476 RESID 84 (A): HA 4.080 4.080 4.480 -0.400 RESID 84 (A): C 177.100 177.100 176.736 0.364 RESID 84 (A): CA 52.400 52.400 52.269 0.131 RESID 84 (A): CB 19.100 19.100 20.070 -0.970 RESID 84 (A): H 7.940 7.940 8.679 -0.739 RESID 85 (R): N 119.900 119.900 117.546 2.354 RESID 85 (R): HA 4.150 4.150 3.884 0.266 RESID 85 (R): C 175.200 175.200 174.217 0.983 RESID 85 (R): CA 56.000 56.000 59.389 -3.389 RESID 85 (R): CB 30.800 30.800 29.511 1.289 RESID 85 (R): H 8.010 8.010 8.713 -0.703 N HA C CA CB H RESID 1 (M): 2.697 -0.445 -0.272 0.655 -0.708 -0.337 RESID 2 (V): 8.756 -0.565 0.632 1.783 -1.818 0.513 RESID 3 (I): 8.477 0.175 1.297 -1.028 0.555 0.032 RESID 4 (R): -0.566 -0.882 -0.041 0.897 0.296 -0.301 RESID 5 (E): 1.424 -0.266 0.910 1.066 -0.069 0.501 RESID 6 (S): 2.544 0.135 1.605 -0.727 0.506 0.050 RESID 7 (V): -1.509 0.026 1.386 -0.372 -2.215 -0.104 RESID 8 (S): -4.896 -0.629 -0.597 0.108 0.257 -0.282 RESID 9 (R): -1.558 0.517 1.163 -0.099 0.118 -1.092 RESID 10 (I): -4.913 0.730 -0.968 -1.019 -0.892 0.849 RESID 11 (Y): -5.554 -0.169 -0.455 -0.499 0.326 0.203 RESID 12 (V): -2.638 -0.547 0.288 0.398 -0.892 -0.195 RESID 13 (G): -1.730 ----- 0.018 -0.198 ----- 0.845 RESID 14 (N): -1.891 0.048 0.915 -0.846 0.356 0.377 RESID 15 (L): 0.751 0.163 ----- 3.003 -0.409 -0.117 RESID 16 (P): ----- -0.369 -5.534 -0.640 0.334 ----- RESID 17 (S): -3.878 0.165 0.394 -0.562 0.809 -0.150 RESID 18 (H): -0.493 -0.010 0.712 0.061 -1.023 0.357 RESID 19 (V): -4.145 0.057 -1.647 -0.505 0.417 -1.456 RESID 20 (S): -1.338 0.042 0.267 -1.504 2.037 0.835 RESID 21 (S): -0.842 -0.209 -0.308 1.128 3.856 0.288 RESID 22 (R): -0.237 -0.107 0.062 -0.571 -0.267 -0.428 RESID 23 (D): -1.460 -0.109 0.108 -0.598 0.552 -0.283 RESID 24 (V): 0.014 -0.524 -0.654 0.210 0.389 -0.987 RESID 25 (E): 1.100 -0.489 -0.978 0.581 0.092 0.645 RESID 26 (N): -2.591 -0.303 -0.501 -0.564 -1.030 -0.018 RESID 27 (E): -1.809 -0.019 -1.762 -1.355 -0.157 -0.749 RESID 28 (F): -1.335 0.512 -1.332 0.346 1.367 -0.183 RESID 29 (R): -0.246 0.385 -0.726 -0.574 0.210 0.075 RESID 30 (K): -3.375 -0.199 -1.234 -0.749 -0.735 -0.408 RESID 31 (Y): 1.142 -0.065 -1.126 1.644 -0.567 -0.117 RESID 32 (G): -0.096 ----- 4.097 -0.120 ----- 0.055 RESID 33 (N): -3.313 0.064 1.535 -0.349 -0.548 0.172 RESID 34 (I): 1.334 -0.860 -0.205 -0.360 1.742 -0.625 RESID 35 (L): -1.868 -0.302 0.460 0.034 0.659 -0.037 RESID 36 (K): -2.497 -0.289 -0.394 0.177 1.507 -0.507 RESID 37 (C): 2.055 -0.624 -1.619 1.240 -2.993 -0.073 RESID 38 (D): 2.123 0.015 0.098 -0.550 -0.236 -0.469 RESID 39 (V): -1.021 -0.099 -0.560 0.260 0.326 -0.013 RESID 40 (K): -0.054 -0.356 -1.890 0.873 0.740 0.031 RESID 41 (K): -3.403 0.142 2.163 0.364 0.571 -0.325 RESID 42 (T): -2.890 0.008 0.591 -0.088 1.664 0.490 RESID 43 (V): -3.931 -0.087 0.687 0.832 -0.119 0.082 RESID 44 (S): -1.977 -0.021 -0.626 -0.832 -0.323 0.058 RESID 45 (G): 1.161 ----- -0.052 0.478 ----- 0.227 RESID 46 (A): 1.294 -0.026 0.832 0.764 -0.313 -0.264 RESID 47 (A): -1.302 0.716 0.662 0.692 0.674 0.198 RESID 48 (F): 0.723 -0.658 -2.748 0.143 -2.153 -0.014 RESID 49 (A): -2.196 0.368 0.614 -1.025 1.376 0.240 RESID 50 (F): -7.939 -0.012 2.610 0.859 -0.266 -0.803 RESID 51 (I): -3.272 -0.048 -0.649 0.430 0.885 0.129 RESID 52 (E): -0.664 -0.027 -0.087 -0.481 1.325 0.060 RESID 53 (F): 1.998 -0.490 -2.120 3.123 -0.927 0.424 RESID 54 (E): 0.708 -0.275 -1.402 1.197 0.493 -0.587 RESID 55 (D): -3.408 0.076 1.059 -1.010 1.169 1.134 RESID 56 (A): 1.345 0.480 1.545 0.496 -0.539 0.535 RESID 57 (R): 1.294 -0.222 0.585 0.520 0.372 0.388 RESID 58 (D): 1.503 -0.350 -0.401 -0.743 -0.800 -1.386 RESID 59 (A): -1.640 -0.857 -0.672 -0.150 -0.479 -1.316 RESID 60 (A): -3.262 -0.205 1.680 -0.429 -0.584 -0.370 RESID 61 (D): 1.392 -0.211 -1.312 0.061 -0.287 -0.451 RESID 62 (A): -0.669 -1.595 -0.251 0.120 1.257 0.266 RESID 63 (I): -1.747 -0.700 0.893 2.382 0.944 -0.614 RESID 64 (K): -1.428 -0.454 0.823 0.687 0.554 -0.418 RESID 65 (E): -6.756 -0.006 0.554 -0.034 1.014 -0.147 RESID 66 (K): -3.129 -0.041 1.413 -0.974 0.326 0.260 RESID 67 (D): -1.660 -0.356 0.675 3.255 -0.128 0.061 RESID 68 (G): 5.807 ----- -1.467 1.315 ----- -0.181 RESID 69 (C): -1.337 -0.713 -1.648 -0.212 0.501 -0.187 RESID 70 (D): -3.322 0.181 2.250 1.187 -2.256 -0.086 RESID 71 (F): 9.926 -0.565 -0.864 0.002 -0.928 1.714 RESID 72 (E): 1.095 -0.584 -0.893 -0.053 -0.770 -0.328 RESID 73 (G): -1.278 ----- -0.033 0.586 ----- -0.358 RESID 74 (N): 0.954 -0.093 0.447 -1.805 -1.190 -0.431 RESID 75 (K): -1.937 0.031 1.340 -0.700 -0.234 -0.235 RESID 76 (L): 1.383 -0.159 3.435 -0.137 -1.627 0.117 RESID 77 (R): -2.692 -0.045 0.592 -0.755 1.674 -1.102 RESID 78 (V): 0.709 0.698 0.128 -0.131 0.329 1.129 RESID 79 (E): -4.929 -0.025 0.126 -0.682 0.353 -0.017 RESID 80 (V): -0.494 0.126 ----- 1.654 1.020 -0.132 RESID 81 (P): ----- -0.337 0.377 -0.247 0.593 ----- RESID 82 (F): 7.956 -0.514 0.893 4.482 1.268 0.586 RESID 83 (N): -0.359 -0.305 -0.366 -0.931 1.182 -0.281 RESID 84 (A): -1.476 -0.400 0.364 0.131 -0.970 -0.739 RESID 85 (R): 2.354 0.266 0.983 -3.389 1.289 -0.703 DATA CS_STAT_INFO N RMS: 3.181 ppm Count: 83 Average Difference: 0.614 +/- 3.140 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: 1.341 ppm Count: 84 Average Difference: -0.069 +/- 1.348 ppm DATA CS_STAT_INFO CA RMS: 1.147 ppm Count: 86 Average Difference: -0.128 +/- 1.146 ppm DATA CS_STAT_INFO CB RMS: 1.123 ppm Count: 81 Average Difference: -0.075 +/- 1.127 ppm DATA CS_STAT_INFO HN RMS: 0.557 ppm Count: 83 Average Difference: 0.078 +/- 0.555 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 0 (H): HA 4.590 4.590 4.789 -0.199 RESID 0 (H): C 174.000 174.000 173.290 0.710 RESID 0 (H): CA 55.300 55.300 56.477 -1.177 RESID 0 (H): CB 29.300 29.300 32.898 -3.598 RESID 1 (M): N 122.300 122.300 120.429 1.871 RESID 1 (M): HA 4.340 4.340 4.818 -0.478 RESID 1 (M): C 175.600 175.600 173.961 1.639 RESID 1 (M): CA 55.600 55.600 55.174 0.426 RESID 1 (M): CB 32.800 32.800 33.411 -0.611 RESID 1 (M): H 8.320 8.320 8.462 -0.142 RESID 2 (V): N 123.700 123.700 121.835 1.865 RESID 2 (V): HA 3.960 3.960 4.445 -0.485 RESID 2 (V): C 175.600 175.600 175.469 0.131 RESID 2 (V): CA 62.300 62.300 60.552 1.748 RESID 2 (V): CB 32.800 32.800 34.880 -2.079 RESID 2 (V): H 8.220 8.220 8.192 0.028 RESID 3 (I): N 125.800 125.800 125.476 0.324 RESID 3 (I): HA 4.050 4.050 4.100 -0.050 RESID 3 (I): C 175.800 175.800 175.234 0.566 RESID 3 (I): CA 60.700 60.700 61.959 -1.259 RESID 3 (I): CB 38.300 38.300 37.826 0.474 RESID 3 (I): H 8.250 8.250 8.381 -0.131 RESID 4 (R): N 126.200 126.200 128.251 -2.051 RESID 4 (R): HA 4.180 4.180 4.494 -0.314 RESID 4 (R): C 175.900 175.900 174.796 1.104 RESID 4 (R): CA 56.000 56.000 55.382 0.618 RESID 4 (R): CB 30.700 30.700 33.432 -2.732 RESID 4 (R): H 8.380 8.380 8.586 -0.206 RESID 5 (E): N 122.400 122.400 125.048 -2.648 RESID 5 (E): HA 4.140 4.140 4.616 -0.476 RESID 5 (E): C 176.100 176.100 175.660 0.440 RESID 5 (E): CA 56.600 56.600 56.298 0.302 RESID 5 (E): CB 30.300 30.300 29.554 0.746 RESID 5 (E): H 8.410 8.410 8.662 -0.252 RESID 6 (S): N 116.900 116.900 118.277 -1.377 RESID 6 (S): HA 4.350 4.350 4.570 -0.220 RESID 6 (S): C 174.300 174.300 172.771 1.529 RESID 6 (S): CA 58.200 58.200 57.782 0.418 RESID 6 (S): CB 63.800 63.800 64.435 -0.635 RESID 6 (S): H 8.350 8.350 8.460 -0.110 RESID 7 (V): N 119.700 119.700 123.019 -3.319 RESID 7 (V): HA 4.300 4.300 4.344 -0.044 RESID 7 (V): C 175.500 175.500 175.608 -0.108 RESID 7 (V): CA 61.700 61.700 60.773 0.927 RESID 7 (V): CB 32.800 32.800 31.776 1.024 RESID 7 (V): H 7.960 7.960 8.285 -0.325 RESID 8 (S): N 117.700 117.700 122.458 -4.758 RESID 8 (S): HA 4.240 4.240 4.514 -0.274 RESID 8 (S): C 172.500 172.500 173.291 -0.791 RESID 8 (S): CA 58.500 58.500 57.668 0.832 RESID 8 (S): CB 63.600 63.600 63.526 0.074 RESID 8 (S): H 8.470 8.470 8.223 0.247 RESID 9 (R): N 123.200 123.200 121.134 2.066 RESID 9 (R): HA 5.500 5.500 4.917 0.583 RESID 9 (R): C 175.000 175.000 174.322 0.678 RESID 9 (R): CA 54.300 54.300 54.006 0.294 RESID 9 (R): CB 33.400 33.400 33.460 -0.060 RESID 9 (R): H 7.500 7.500 8.367 -0.867 RESID 10 (I): N 114.600 114.600 119.192 -4.592 RESID 10 (I): HA 4.900 4.900 4.229 0.671 RESID 10 (I): C 173.000 173.000 174.057 -1.057 RESID 10 (I): CA 59.000 59.000 59.857 -0.857 RESID 10 (I): CB 40.900 40.900 41.625 -0.725 RESID 10 (I): H 8.910 8.910 7.924 0.986 RESID 11 (Y): N 123.600 123.600 128.064 -4.464 RESID 11 (Y): HA 4.940 4.940 5.097 -0.157 RESID 11 (Y): C 173.000 173.000 173.516 -0.516 RESID 11 (Y): CA 55.900 55.900 56.659 -0.759 RESID 11 (Y): CB 40.900 40.900 41.081 -0.181 RESID 11 (Y): H 9.000 9.000 8.793 0.207 RESID 12 (V): N 126.400 126.400 129.377 -2.977 RESID 12 (V): HA 4.560 4.560 5.061 -0.501 RESID 12 (V): C 174.100 174.100 174.021 0.079 RESID 12 (V): CA 60.200 60.200 60.009 0.191 RESID 12 (V): CB 33.400 33.400 34.683 -1.283 RESID 12 (V): H 8.390 8.390 8.506 -0.116 RESID 13 (G): N 112.700 112.700 115.074 -2.374 RESID 13 (G): C 173.100 173.100 173.463 -0.363 RESID 13 (G): CA 43.300 43.300 43.541 -0.241 RESID 13 (G): H 9.570 9.570 8.719 0.851 RESID 14 (N): N 114.100 114.100 116.112 -2.012 RESID 14 (N): HA 4.270 4.270 4.267 0.003 RESID 14 (N): C 175.800 175.800 174.946 0.854 RESID 14 (N): CA 53.600 53.600 54.712 -1.111 RESID 14 (N): CB 37.700 37.700 38.090 -0.390 RESID 14 (N): H 8.730 8.730 8.230 0.500 RESID 15 (L): N 116.000 116.000 115.154 0.846 RESID 15 (L): HA 4.990 4.990 4.966 0.024 RESID 15 (L): CA 55.600 55.600 52.078 3.522 RESID 15 (L): CB 41.600 41.600 40.590 1.010 RESID 15 (L): H 7.240 7.240 7.715 -0.475 RESID 16 (P): HA 4.070 4.070 4.615 -0.545 RESID 16 (P): C 171.500 171.500 176.483 -4.983 RESID 16 (P): CA 62.500 62.500 63.145 -0.645 RESID 16 (P): CB 32.000 32.000 32.004 -0.004 RESID 17 (S): N 115.200 115.200 114.968 0.232 RESID 17 (S): HA 4.310 4.310 4.099 0.211 RESID 17 (S): C 174.200 174.200 173.541 0.659 RESID 17 (S): CA 58.200 58.200 58.603 -0.403 RESID 17 (S): CB 63.900 63.900 62.687 1.213 RESID 17 (S): H 8.400 8.400 8.584 -0.184 RESID 18 (H): N 120.600 120.600 119.096 1.504 RESID 18 (H): HA 4.550 4.550 4.191 0.359 RESID 18 (H): C 175.100 175.100 173.319 1.781 RESID 18 (H): CA 55.500 55.500 55.911 -0.411 RESID 18 (H): CB 29.300 29.300 29.899 -0.599 RESID 18 (H): H 8.510 8.510 7.743 0.767 RESID 19 (V): N 116.400 116.400 125.888 -9.488 RESID 19 (V): HA 4.260 4.260 3.949 0.311 RESID 19 (V): C 174.000 174.000 174.777 -0.777 RESID 19 (V): CA 61.900 61.900 62.357 -0.457 RESID 19 (V): CB 32.600 32.600 32.764 -0.164 RESID 19 (V): H 6.830 6.830 8.230 -1.400 RESID 20 (S): N 119.000 119.000 122.666 -3.666 RESID 20 (S): HA 4.710 4.710 4.567 0.143 RESID 20 (S): C 175.900 175.900 175.362 0.538 RESID 20 (S): CA 55.800 55.800 57.399 -1.599 RESID 20 (S): CB 66.600 66.600 64.901 1.698 RESID 20 (S): H 8.850 8.850 7.999 0.851 RESID 21 (S): N 117.600 117.600 118.733 -1.133 RESID 21 (S): HA 3.880 3.880 4.148 -0.268 RESID 21 (S): C 176.200 176.200 176.582 -0.382 RESID 21 (S): CA 62.300 62.300 61.177 1.123 RESID 21 (S): CB 66.800 66.800 63.066 3.735 RESID 21 (S): H 9.100 9.100 8.750 0.350 RESID 22 (R): N 121.200 121.200 121.746 -0.546 RESID 22 (R): HA 3.990 3.990 4.122 -0.132 RESID 22 (R): C 177.900 177.900 177.732 0.168 RESID 22 (R): CA 58.700 58.700 59.118 -0.418 RESID 22 (R): CB 29.600 29.600 29.865 -0.265 RESID 22 (R): H 7.990 7.990 8.538 -0.548 RESID 23 (D): N 118.800 118.800 119.640 -0.840 RESID 23 (D): HA 4.390 4.390 4.521 -0.131 RESID 23 (D): C 179.200 179.200 178.678 0.522 RESID 23 (D): CA 57.300 57.300 57.533 -0.233 RESID 23 (D): CB 41.000 41.000 41.026 -0.026 RESID 23 (D): H 7.510 7.510 7.641 -0.131 RESID 24 (V): N 119.600 119.600 117.547 2.053 RESID 24 (V): HA 3.370 3.370 3.942 -0.572 RESID 24 (V): C 177.500 177.500 178.068 -0.568 RESID 24 (V): CA 66.900 66.900 65.944 0.956 RESID 24 (V): CB 31.400 31.400 30.726 0.674 RESID 24 (V): H 7.470 7.470 7.718 -0.248 RESID 25 (E): N 121.300 121.300 121.410 -0.110 RESID 25 (E): HA 3.570 3.570 3.974 -0.404 RESID 25 (E): C 178.400 178.400 178.568 -0.168 RESID 25 (E): CA 60.600 60.600 60.236 0.364 RESID 25 (E): CB 29.600 29.600 29.520 0.080 RESID 25 (E): H 8.610 8.610 8.428 0.182 RESID 26 (N): N 114.900 114.900 117.830 -2.930 RESID 26 (N): HA 4.310 4.310 4.505 -0.195 RESID 26 (N): C 177.400 177.400 177.683 -0.283 RESID 26 (N): CA 55.900 55.900 56.413 -0.513 RESID 26 (N): CB 37.900 37.900 38.737 -0.837 RESID 26 (N): H 8.230 8.230 8.016 0.214 RESID 27 (E): N 118.900 118.900 120.599 -1.699 RESID 27 (E): HA 4.140 4.140 4.033 0.107 RESID 27 (E): C 176.400 176.400 179.197 -2.797 RESID 27 (E): CA 57.400 57.400 59.270 -1.870 RESID 27 (E): CB 29.400 29.400 29.439 -0.039 RESID 27 (E): H 7.380 7.380 8.120 -0.740 RESID 28 (F): N 113.900 113.900 116.793 -2.893 RESID 28 (F): HA 4.550 4.550 4.618 -0.068 RESID 28 (F): C 176.300 176.300 177.622 -1.322 RESID 28 (F): CA 60.000 60.000 61.050 -1.050 RESID 28 (F): CB 40.800 40.800 39.332 1.468 RESID 28 (F): H 7.690 7.690 8.126 -0.436 RESID 29 (R): N 121.500 121.500 120.653 0.847 RESID 29 (R): HA 4.410 4.410 4.513 -0.103 RESID 29 (R): C 177.100 177.100 178.025 -0.925 RESID 29 (R): CA 58.200 58.200 58.777 -0.577 RESID 29 (R): CB 29.300 29.300 30.093 -0.793 RESID 29 (R): H 8.170 8.170 8.196 -0.026 RESID 30 (K): N 117.200 117.200 118.919 -1.719 RESID 30 (K): HA 3.830 3.830 4.063 -0.233 RESID 30 (K): C 177.100 177.100 177.576 -0.476 RESID 30 (K): CA 57.800 57.800 58.491 -0.691 RESID 30 (K): CB 31.100 31.100 31.737 -0.637 RESID 30 (K): H 7.630 7.630 8.059 -0.429 RESID 31 (Y): N 117.300 117.300 118.584 -1.284 RESID 31 (Y): HA 4.150 4.150 4.491 -0.341 RESID 31 (Y): C 174.400 174.400 176.575 -2.175 RESID 31 (Y): CA 59.900 59.900 59.211 0.689 RESID 31 (Y): CB 37.900 37.900 39.958 -2.058 RESID 31 (Y): H 7.400 7.400 7.464 -0.064 RESID 32 (G): N 104.200 104.200 105.103 -0.903 RESID 32 (G): C 177.000 177.000 172.295 4.705 RESID 32 (G): CA 44.500 44.500 44.731 -0.231 RESID 32 (G): H 7.260 7.260 7.978 -0.718 RESID 33 (N): N 115.300 115.300 122.991 -7.691 RESID 33 (N): HA 4.440 4.440 4.641 -0.201 RESID 33 (N): C 175.500 175.500 174.690 0.810 RESID 33 (N): CA 54.300 54.300 54.421 -0.121 RESID 33 (N): CB 38.400 38.400 38.982 -0.582 RESID 33 (N): H 8.410 8.410 8.597 -0.187 RESID 34 (I): N 126.800 126.800 125.324 1.476 RESID 34 (I): HA 3.790 3.790 4.288 -0.498 RESID 34 (I): C 175.600 175.600 174.366 1.234 RESID 34 (I): CA 61.300 61.300 61.295 0.005 RESID 34 (I): CB 40.000 40.000 38.846 1.154 RESID 34 (I): H 8.100 8.100 8.484 -0.384 RESID 35 (L): N 127.400 127.400 129.489 -2.089 RESID 35 (L): HA 4.160 4.160 4.570 -0.410 RESID 35 (L): C 177.200 177.200 176.268 0.932 RESID 35 (L): CA 55.500 55.500 56.072 -0.572 RESID 35 (L): CB 42.700 42.700 43.486 -0.786 RESID 35 (L): H 8.760 8.760 8.643 0.117 RESID 36 (K): N 116.900 116.900 118.443 -1.543 RESID 36 (K): HA 4.240 4.240 4.607 -0.367 RESID 36 (K): C 173.600 173.600 173.913 -0.313 RESID 36 (K): CA 55.900 55.900 55.079 0.821 RESID 36 (K): CB 36.600 36.600 35.632 0.968 RESID 36 (K): H 7.100 7.100 8.241 -1.141 RESID 37 (C): N 125.300 125.300 124.809 0.491 RESID 37 (C): HA 4.700 4.700 5.521 -0.821 RESID 37 (C): C 171.600 171.600 173.705 -2.105 RESID 37 (C): CA 57.900 57.900 56.738 1.162 RESID 37 (C): CB 27.100 27.100 29.642 -2.542 RESID 37 (C): H 8.630 8.630 8.681 -0.051 RESID 38 (D): N 128.200 128.200 127.555 0.645 RESID 38 (D): HA 4.950 4.950 4.952 -0.002 RESID 38 (D): C 174.300 174.300 173.760 0.540 RESID 38 (D): CA 53.200 53.200 52.964 0.236 RESID 38 (D): CB 44.300 44.300 44.631 -0.331 RESID 38 (D): H 8.420 8.420 9.012 -0.592 RESID 39 (V): N 123.600 123.600 121.159 2.441 RESID 39 (V): HA 4.300 4.300 4.604 -0.304 RESID 39 (V): C 175.000 175.000 174.540 0.460 RESID 39 (V): CA 61.700 61.700 60.795 0.905 RESID 39 (V): CB 33.100 33.100 33.396 -0.296 RESID 39 (V): H 8.420 8.420 8.523 -0.103 RESID 40 (K): N 128.900 128.900 128.641 0.259 RESID 40 (K): HA 4.320 4.320 4.769 -0.449 RESID 40 (K): C 173.700 173.700 174.621 -0.921 RESID 40 (K): CA 53.900 53.900 54.541 -0.641 RESID 40 (K): CB 35.500 35.500 34.949 0.551 RESID 40 (K): H 8.650 8.650 8.827 -0.177 RESID 41 (K): N 117.800 117.800 121.243 -3.443 RESID 41 (K): HA 4.980 4.980 4.800 0.180 RESID 41 (K): C 177.800 177.800 175.609 2.191 RESID 41 (K): CA 54.600 54.600 54.457 0.143 RESID 41 (K): CB 35.000 35.000 34.753 0.247 RESID 41 (K): H 7.920 7.920 8.293 -0.373 RESID 42 (T): N 113.000 113.000 115.535 -2.535 RESID 42 (T): HA 4.680 4.680 4.725 -0.045 RESID 42 (T): C 176.900 176.900 176.569 0.331 RESID 42 (T): CA 60.200 60.200 60.233 -0.033 RESID 42 (T): CB 71.600 71.600 70.146 1.454 RESID 42 (T): H 8.640 8.640 8.403 0.237 RESID 43 (V): N 120.000 120.000 123.364 -3.364 RESID 43 (V): HA 3.920 3.920 3.995 -0.075 RESID 43 (V): C 177.000 177.000 176.539 0.461 RESID 43 (V): CA 64.700 64.700 63.942 0.758 RESID 43 (V): CB 31.800 31.800 31.794 0.006 RESID 43 (V): H 8.680 8.680 8.552 0.128 RESID 44 (S): N 113.500 113.500 114.574 -1.074 RESID 44 (S): HA 4.360 4.360 4.405 -0.045 RESID 44 (S): C 174.800 174.800 175.282 -0.482 RESID 44 (S): CA 58.400 58.400 58.949 -0.549 RESID 44 (S): CB 63.500 63.500 63.847 -0.347 RESID 44 (S): H 7.850 7.850 7.927 -0.077 RESID 45 (G): N 110.200 110.200 108.503 1.697 RESID 45 (G): C 173.500 173.500 173.568 -0.068 RESID 45 (G): CA 45.300 45.300 44.743 0.557 RESID 45 (G): H 7.810 7.810 7.588 0.222 RESID 46 (A): N 123.700 123.700 122.173 1.527 RESID 46 (A): HA 4.390 4.390 4.389 0.001 RESID 46 (A): C 176.100 176.100 175.168 0.932 RESID 46 (A): CA 51.900 51.900 51.227 0.673 RESID 46 (A): CB 19.800 19.800 20.138 -0.338 RESID 46 (A): H 7.470 7.470 7.749 -0.279 RESID 47 (A): N 123.100 123.100 123.736 -0.636 RESID 47 (A): HA 5.200 5.200 4.472 0.728 RESID 47 (A): C 176.100 176.100 175.379 0.721 RESID 47 (A): CA 50.900 50.900 50.228 0.672 RESID 47 (A): CB 21.900 21.900 21.618 0.282 RESID 47 (A): H 8.350 8.350 8.031 0.319 RESID 48 (F): N 118.300 118.300 118.048 0.252 RESID 48 (F): HA 5.030 5.030 5.586 -0.556 RESID 48 (F): C 171.600 171.600 174.075 -2.475 RESID 48 (F): CA 55.700 55.700 55.721 -0.021 RESID 48 (F): CB 41.200 41.200 43.269 -2.069 RESID 48 (F): H 8.550 8.550 8.615 -0.065 RESID 49 (A): N 120.000 120.000 122.598 -2.598 RESID 49 (A): HA 5.330 5.330 5.038 0.292 RESID 49 (A): C 175.500 175.500 175.058 0.442 RESID 49 (A): CA 49.300 49.300 50.228 -0.928 RESID 49 (A): CB 23.700 23.700 22.299 1.401 RESID 49 (A): H 9.130 9.130 8.780 0.350 RESID 50 (F): N 115.900 115.900 123.911 -8.011 RESID 50 (F): HA 5.600 5.600 5.696 -0.096 RESID 50 (F): C 176.000 176.000 173.649 2.351 RESID 50 (F): CA 56.500 56.500 55.712 0.788 RESID 50 (F): CB 42.200 42.200 42.615 -0.415 RESID 50 (F): H 8.100 8.100 9.076 -0.976 RESID 51 (I): N 122.800 122.800 127.595 -4.795 RESID 51 (I): HA 4.450 4.450 4.263 0.187 RESID 51 (I): C 173.700 173.700 173.643 0.057 RESID 51 (I): CA 60.200 60.200 60.411 -0.211 RESID 51 (I): CB 40.700 40.700 39.306 1.394 RESID 51 (I): H 8.570 8.570 8.484 0.086 RESID 52 (E): N 126.200 126.200 128.450 -2.250 RESID 52 (E): HA 4.770 4.770 4.874 -0.104 RESID 52 (E): C 175.300 175.300 175.118 0.182 RESID 52 (E): CA 54.700 54.700 53.935 0.765 RESID 52 (E): CB 31.500 31.500 31.707 -0.207 RESID 52 (E): H 8.560 8.560 8.666 -0.106 RESID 53 (F): N 125.500 125.500 123.819 1.681 RESID 53 (F): HA 4.800 4.800 5.081 -0.281 RESID 53 (F): C 175.400 175.400 175.023 0.377 RESID 53 (F): CA 58.200 58.200 54.532 3.668 RESID 53 (F): CB 40.900 40.900 40.169 0.731 RESID 53 (F): H 8.790 8.790 7.981 0.809 RESID 54 (E): N 120.500 120.500 120.412 0.088 RESID 54 (E): HA 3.930 3.930 4.202 -0.272 RESID 54 (E): C 175.300 175.300 176.291 -0.991 RESID 54 (E): CA 59.100 59.100 58.451 0.649 RESID 54 (E): CB 30.800 30.800 30.503 0.297 RESID 54 (E): H 8.180 8.180 8.352 -0.172 RESID 55 (D): N 117.100 117.100 119.179 -2.079 RESID 55 (D): HA 4.920 4.920 4.813 0.107 RESID 55 (D): C 176.400 176.400 175.284 1.116 RESID 55 (D): CA 52.400 52.400 53.380 -0.980 RESID 55 (D): CB 44.400 44.400 42.791 1.609 RESID 55 (D): H 8.590 8.590 7.856 0.734 RESID 56 (A): N 128.700 128.700 127.587 1.113 RESID 56 (A): HA 3.830 3.830 3.848 -0.018 RESID 56 (A): C 179.800 179.800 178.365 1.435 RESID 56 (A): CA 55.200 55.200 55.086 0.114 RESID 56 (A): CB 18.900 18.900 18.916 -0.016 RESID 56 (A): H 8.820 8.820 8.661 0.159 RESID 57 (R): N 119.000 119.000 115.998 3.002 RESID 57 (R): HA 3.890 3.890 4.133 -0.243 RESID 57 (R): C 178.000 178.000 176.677 1.323 RESID 57 (R): CA 58.900 58.900 58.410 0.490 RESID 57 (R): CB 29.300 29.300 29.646 -0.346 RESID 57 (R): H 8.910 8.910 8.416 0.494 RESID 58 (D): N 120.700 120.700 118.823 1.877 RESID 58 (D): HA 4.090 4.090 4.581 -0.491 RESID 58 (D): C 176.700 176.700 177.854 -1.154 RESID 58 (D): CA 56.500 56.500 56.845 -0.345 RESID 58 (D): CB 39.900 39.900 40.673 -0.773 RESID 58 (D): H 7.090 7.090 8.078 -0.988 RESID 59 (A): N 119.600 119.600 122.409 -2.809 RESID 59 (A): HA 3.080 3.080 4.203 -1.123 RESID 59 (A): C 178.100 178.100 178.884 -0.784 RESID 59 (A): CA 54.300 54.300 54.349 -0.049 RESID 59 (A): CB 18.400 18.400 18.021 0.379 RESID 59 (A): H 6.520 6.520 7.355 -0.835 RESID 60 (A): N 117.700 117.700 120.988 -3.288 RESID 60 (A): HA 3.830 3.830 4.074 -0.244 RESID 60 (A): C 180.900 180.900 179.359 1.541 RESID 60 (A): CA 54.900 54.900 54.916 -0.016 RESID 60 (A): CB 17.700 17.700 18.274 -0.574 RESID 60 (A): H 7.410 7.410 7.949 -0.539 RESID 61 (D): N 119.900 119.900 119.261 0.639 RESID 61 (D): HA 4.210 4.210 4.210 -0.000 RESID 61 (D): C 176.700 176.700 177.780 -1.080 RESID 61 (D): CA 57.100 57.100 57.986 -0.886 RESID 61 (D): CB 40.100 40.100 40.153 -0.053 RESID 61 (D): H 7.610 7.610 7.756 -0.146 RESID 62 (A): N 122.100 122.100 121.875 0.225 RESID 62 (A): HA 2.420 2.420 3.758 -1.338 RESID 62 (A): C 179.300 179.300 179.369 -0.069 RESID 62 (A): CA 54.600 54.600 54.541 0.059 RESID 62 (A): CB 19.100 19.100 18.151 0.949 RESID 62 (A): H 7.470 7.470 6.916 0.554 RESID 63 (I): N 116.900 116.900 117.955 -1.055 RESID 63 (I): HA 3.240 3.240 4.055 -0.815 RESID 63 (I): C 177.800 177.800 177.388 0.412 RESID 63 (I): CA 65.600 65.600 63.745 1.855 RESID 63 (I): CB 38.900 38.900 37.923 0.977 RESID 63 (I): H 7.620 7.620 8.163 -0.543 RESID 64 (K): N 117.500 117.500 118.477 -0.977 RESID 64 (K): HA 3.900 3.900 4.222 -0.322 RESID 64 (K): C 178.900 178.900 178.029 0.871 RESID 64 (K): CA 58.800 58.800 58.010 0.790 RESID 64 (K): CB 32.600 32.600 31.944 0.656 RESID 64 (K): H 7.510 7.510 7.777 -0.267 RESID 65 (E): N 113.700 113.700 117.867 -4.167 RESID 65 (E): HA 4.160 4.160 4.215 -0.055 RESID 65 (E): C 178.300 178.300 177.597 0.703 RESID 65 (E): CA 58.300 58.300 57.820 0.480 RESID 65 (E): CB 30.700 30.700 29.759 0.941 RESID 65 (E): H 7.900 7.900 7.925 -0.025 RESID 66 (K): N 114.500 114.500 118.300 -3.800 RESID 66 (K): HA 4.470 4.470 4.455 0.015 RESID 66 (K): C 177.500 177.500 176.309 1.191 RESID 66 (K): CA 54.400 54.400 55.720 -1.320 RESID 66 (K): CB 33.000 33.000 32.428 0.572 RESID 66 (K): H 8.060 8.060 7.853 0.207 RESID 67 (D): N 118.800 118.800 119.232 -0.432 RESID 67 (D): HA 4.220 4.220 4.475 -0.255 RESID 67 (D): C 177.700 177.700 177.424 0.276 RESID 67 (D): CA 58.400 58.400 55.721 2.679 RESID 67 (D): CB 41.400 41.400 41.368 0.032 RESID 67 (D): H 7.750 7.750 7.321 0.429 RESID 68 (G): N 115.800 115.800 111.553 4.247 RESID 68 (G): C 173.800 173.800 174.861 -1.061 RESID 68 (G): CA 45.900 45.900 44.644 1.256 RESID 68 (G): H 8.510 8.510 8.756 -0.246 RESID 69 (C): N 119.200 119.200 120.253 -1.053 RESID 69 (C): HA 4.160 4.160 5.092 -0.932 RESID 69 (C): C 172.600 172.600 174.677 -2.077 RESID 69 (C): CA 58.000 58.000 58.064 -0.064 RESID 69 (C): CB 28.700 28.700 28.264 0.437 RESID 69 (C): H 7.890 7.890 7.971 -0.081 RESID 70 (D): N 122.300 122.300 125.416 -3.116 RESID 70 (D): HA 4.830 4.830 4.749 0.081 RESID 70 (D): C 176.400 176.400 174.170 2.230 RESID 70 (D): CA 54.700 54.700 53.560 1.140 RESID 70 (D): CB 42.700 42.700 44.856 -2.156 RESID 70 (D): H 8.400 8.400 8.506 -0.106 RESID 71 (F): N 127.800 127.800 118.112 9.688 RESID 71 (F): HA 4.600 4.600 5.177 -0.577 RESID 71 (F): C 173.600 173.600 174.432 -0.832 RESID 71 (F): CA 56.800 56.800 56.706 0.094 RESID 71 (F): CB 40.700 40.700 41.560 -0.860 RESID 71 (F): H 9.430 9.430 7.788 1.642 RESID 72 (E): N 123.600 123.600 123.130 0.470 RESID 72 (E): HA 3.540 3.540 4.134 -0.594 RESID 72 (E): C 175.500 175.500 176.080 -0.580 RESID 72 (E): CA 56.700 56.700 56.695 0.005 RESID 72 (E): CB 27.300 27.300 28.333 -1.033 RESID 72 (E): H 8.930 8.930 9.413 -0.483 RESID 73 (G): N 105.100 105.100 106.480 -1.380 RESID 73 (G): C 174.100 174.100 174.160 -0.060 RESID 73 (G): CA 45.600 45.600 45.046 0.554 RESID 73 (G): H 8.340 8.340 8.691 -0.351 RESID 74 (N): N 121.000 121.000 120.048 0.952 RESID 74 (N): HA 4.760 4.760 4.847 -0.087 RESID 74 (N): C 174.000 174.000 173.544 0.456 RESID 74 (N): CA 50.900 50.900 52.676 -1.776 RESID 74 (N): CB 39.700 39.700 40.805 -1.105 RESID 74 (N): H 7.740 7.740 8.170 -0.430 RESID 75 (K): N 121.300 121.300 123.293 -1.993 RESID 75 (K): HA 4.470 4.470 4.419 0.051 RESID 75 (K): C 176.900 176.900 175.761 1.139 RESID 75 (K): CA 55.300 55.300 56.182 -0.882 RESID 75 (K): CB 31.900 31.900 32.138 -0.238 RESID 75 (K): H 8.410 8.410 8.713 -0.303 RESID 76 (L): N 127.500 127.500 124.962 2.538 RESID 76 (L): HA 4.430 4.430 4.516 -0.086 RESID 76 (L): C 177.600 177.600 174.359 3.241 RESID 76 (L): CA 55.300 55.300 55.281 0.019 RESID 76 (L): CB 43.100 43.100 44.163 -1.063 RESID 76 (L): H 8.950 8.950 8.903 0.047 RESID 77 (R): N 122.600 122.600 124.618 -2.018 RESID 77 (R): HA 4.900 4.900 4.848 0.052 RESID 77 (R): C 174.700 174.700 173.971 0.729 RESID 77 (R): CA 54.000 54.000 54.956 -0.957 RESID 77 (R): CB 32.300 32.300 30.737 1.563 RESID 77 (R): H 7.530 7.530 8.513 -0.983 RESID 78 (V): N 127.400 127.400 126.482 0.918 RESID 78 (V): HA 5.280 5.280 4.568 0.712 RESID 78 (V): C 174.200 174.200 174.419 -0.219 RESID 78 (V): CA 61.200 61.200 61.179 0.021 RESID 78 (V): CB 33.400 33.400 33.135 0.265 RESID 78 (V): H 9.530 9.530 8.463 1.067 RESID 79 (E): N 121.500 121.500 125.768 -4.268 RESID 79 (E): HA 4.710 4.710 4.714 -0.004 RESID 79 (E): C 174.600 174.600 174.127 0.473 RESID 79 (E): CA 53.900 53.900 54.357 -0.457 RESID 79 (E): CB 34.400 34.400 34.432 -0.032 RESID 79 (E): H 8.960 8.960 8.912 0.048 RESID 80 (V): N 120.800 120.800 121.263 -0.463 RESID 80 (V): HA 4.370 4.370 4.151 0.219 RESID 80 (V): CA 61.000 61.000 58.688 2.312 RESID 80 (V): CB 32.100 32.100 30.730 1.369 RESID 80 (V): H 8.390 8.390 8.413 -0.023 RESID 81 (P): HA 4.260 4.260 4.501 -0.241 RESID 81 (P): C 176.100 176.100 176.275 -0.175 RESID 81 (P): CA 63.100 63.100 63.546 -0.446 RESID 81 (P): CB 32.100 32.100 32.167 -0.067 RESID 82 (F): N 121.100 121.100 116.848 4.252 RESID 82 (F): HA 4.290 4.290 4.551 -0.261 RESID 82 (F): C 175.300 175.300 174.996 0.304 RESID 82 (F): CA 58.100 58.100 56.759 1.341 RESID 82 (F): CB 39.400 39.400 38.654 0.746 RESID 82 (F): H 8.100 8.100 7.267 0.833 RESID 83 (N): N 120.500 120.500 118.220 2.280 RESID 83 (N): HA 4.440 4.440 4.357 0.083 RESID 83 (N): C 174.100 174.100 174.739 -0.639 RESID 83 (N): CA 52.700 52.700 53.490 -0.790 RESID 83 (N): CB 38.700 38.700 37.889 0.811 RESID 83 (N): H 8.070 8.070 8.174 -0.104 RESID 84 (A): N 124.200 124.200 118.698 5.502 RESID 84 (A): HA 4.080 4.080 4.241 -0.161 RESID 84 (A): C 177.100 177.100 177.031 0.069 RESID 84 (A): CA 52.400 52.400 53.573 -1.173 RESID 84 (A): CB 19.100 19.100 19.064 0.037 RESID 84 (A): H 7.940 7.940 8.360 -0.420 RESID 85 (R): N 119.900 119.900 122.368 -2.468 RESID 85 (R): HA 4.150 4.150 4.459 -0.309 RESID 85 (R): C 175.200 175.200 175.825 -0.625 RESID 85 (R): CA 56.000 56.000 54.664 1.336 RESID 85 (R): CB 30.800 30.800 29.579 1.221 RESID 85 (R): H 8.010 8.010 8.714 -0.704 N HA C CA CB H RESID 1 (M): 1.871 -0.478 1.639 0.426 -0.611 -0.142 RESID 2 (V): 1.865 -0.485 0.131 1.748 -2.079 0.028 RESID 3 (I): 0.324 -0.050 0.566 -1.259 0.474 -0.131 RESID 4 (R): -2.051 -0.314 1.104 0.618 -2.732 -0.206 RESID 5 (E): -2.648 -0.476 0.440 0.302 0.746 -0.252 RESID 6 (S): -1.377 -0.220 1.529 0.418 -0.635 -0.110 RESID 7 (V): -3.319 -0.044 -0.108 0.927 1.024 -0.325 RESID 8 (S): -4.758 -0.274 -0.791 0.832 0.074 0.247 RESID 9 (R): 2.066 0.583 0.678 0.294 -0.060 -0.867 RESID 10 (I): -4.592 0.671 -1.057 -0.857 -0.725 0.986 RESID 11 (Y): -4.464 -0.157 -0.516 -0.759 -0.181 0.207 RESID 12 (V): -2.977 -0.501 0.079 0.191 -1.283 -0.116 RESID 13 (G): -2.374 ----- -0.363 -0.241 ----- 0.851 RESID 14 (N): -2.012 0.003 0.854 -1.111 -0.390 0.500 RESID 15 (L): 0.846 0.024 ----- 3.522 1.010 -0.475 RESID 16 (P): ----- -0.545 -4.983 -0.645 -0.004 ----- RESID 17 (S): 0.232 0.211 0.659 -0.403 1.213 -0.184 RESID 18 (H): 1.504 0.359 1.781 -0.411 -0.599 0.767 RESID 19 (V): -9.488 0.311 -0.777 -0.457 -0.164 -1.400 RESID 20 (S): -3.666 0.143 0.538 -1.599 1.698 0.851 RESID 21 (S): -1.133 -0.268 -0.382 1.123 3.735 0.350 RESID 22 (R): -0.546 -0.132 0.168 -0.418 -0.265 -0.548 RESID 23 (D): -0.840 -0.131 0.522 -0.233 -0.026 -0.131 RESID 24 (V): 2.053 -0.572 -0.568 0.956 0.674 -0.248 RESID 25 (E): -0.110 -0.404 -0.168 0.364 0.080 0.182 RESID 26 (N): -2.930 -0.195 -0.283 -0.513 -0.837 0.214 RESID 27 (E): -1.699 0.107 -2.797 -1.870 -0.039 -0.740 RESID 28 (F): -2.893 -0.068 -1.322 -1.050 1.468 -0.436 RESID 29 (R): 0.847 -0.103 -0.925 -0.577 -0.793 -0.026 RESID 30 (K): -1.719 -0.233 -0.476 -0.691 -0.637 -0.429 RESID 31 (Y): -1.284 -0.341 -2.175 0.689 -2.058 -0.064 RESID 32 (G): -0.903 ----- 4.705 -0.231 ----- -0.718 RESID 33 (N): -7.691 -0.201 0.810 -0.121 -0.582 -0.187 RESID 34 (I): 1.476 -0.498 1.234 0.005 1.154 -0.384 RESID 35 (L): -2.089 -0.410 0.932 -0.572 -0.786 0.117 RESID 36 (K): -1.543 -0.367 -0.313 0.821 0.968 -1.141 RESID 37 (C): 0.491 -0.821 -2.105 1.162 -2.542 -0.051 RESID 38 (D): 0.645 -0.002 0.540 0.236 -0.331 -0.592 RESID 39 (V): 2.441 -0.304 0.460 0.905 -0.296 -0.103 RESID 40 (K): 0.259 -0.449 -0.921 -0.641 0.551 -0.177 RESID 41 (K): -3.443 0.180 2.191 0.143 0.247 -0.373 RESID 42 (T): -2.535 -0.045 0.331 -0.033 1.454 0.237 RESID 43 (V): -3.364 -0.075 0.461 0.758 0.006 0.128 RESID 44 (S): -1.074 -0.045 -0.482 -0.549 -0.347 -0.077 RESID 45 (G): 1.697 ----- -0.068 0.557 ----- 0.222 RESID 46 (A): 1.527 0.001 0.932 0.673 -0.338 -0.279 RESID 47 (A): -0.636 0.728 0.721 0.672 0.282 0.319 RESID 48 (F): 0.252 -0.556 -2.475 -0.021 -2.069 -0.065 RESID 49 (A): -2.598 0.292 0.442 -0.928 1.401 0.350 RESID 50 (F): -8.011 -0.096 2.351 0.788 -0.415 -0.976 RESID 51 (I): -4.795 0.187 0.057 -0.211 1.394 0.086 RESID 52 (E): -2.250 -0.104 0.182 0.765 -0.207 -0.106 RESID 53 (F): 1.681 -0.281 0.377 3.668 0.731 0.809 RESID 54 (E): 0.088 -0.272 -0.991 0.649 0.297 -0.172 RESID 55 (D): -2.079 0.107 1.116 -0.980 1.609 0.734 RESID 56 (A): 1.113 -0.018 1.435 0.114 -0.016 0.159 RESID 57 (R): 3.002 -0.243 1.323 0.490 -0.346 0.494 RESID 58 (D): 1.877 -0.491 -1.154 -0.345 -0.773 -0.988 RESID 59 (A): -2.809 -1.123 -0.784 -0.049 0.379 -0.835 RESID 60 (A): -3.288 -0.244 1.541 -0.016 -0.574 -0.539 RESID 61 (D): 0.639 -0.000 -1.080 -0.886 -0.053 -0.146 RESID 62 (A): 0.225 -1.338 -0.069 0.059 0.949 0.554 RESID 63 (I): -1.055 -0.815 0.412 1.855 0.977 -0.543 RESID 64 (K): -0.977 -0.322 0.871 0.790 0.656 -0.267 RESID 65 (E): -4.167 -0.055 0.703 0.480 0.941 -0.025 RESID 66 (K): -3.800 0.015 1.191 -1.320 0.572 0.207 RESID 67 (D): -0.432 -0.255 0.276 2.679 0.032 0.429 RESID 68 (G): 4.247 ----- -1.061 1.256 ----- -0.246 RESID 69 (C): -1.053 -0.932 -2.077 -0.064 0.437 -0.081 RESID 70 (D): -3.116 0.081 2.230 1.140 -2.156 -0.106 RESID 71 (F): 9.688 -0.577 -0.832 0.094 -0.860 1.642 RESID 72 (E): 0.470 -0.594 -0.580 0.005 -1.033 -0.483 RESID 73 (G): -1.380 ----- -0.060 0.554 ----- -0.351 RESID 74 (N): 0.952 -0.087 0.456 -1.776 -1.105 -0.430 RESID 75 (K): -1.993 0.051 1.139 -0.882 -0.238 -0.303 RESID 76 (L): 2.538 -0.086 3.241 0.019 -1.063 0.047 RESID 77 (R): -2.018 0.052 0.729 -0.957 1.563 -0.983 RESID 78 (V): 0.918 0.712 -0.219 0.021 0.265 1.067 RESID 79 (E): -4.268 -0.004 0.473 -0.457 -0.032 0.048 RESID 80 (V): -0.463 0.219 ----- 2.312 1.369 -0.023 RESID 81 (P): ----- -0.241 -0.175 -0.446 -0.067 ----- RESID 82 (F): 4.252 -0.261 0.304 1.341 0.746 0.833 RESID 83 (N): 2.280 0.083 -0.639 -0.790 0.811 -0.104 RESID 84 (A): 5.502 -0.161 0.069 -1.173 0.037 -0.420 RESID 85 (R): -2.468 -0.309 -0.625 1.336 1.221 -0.704 DATA CS_STAT_INFO N RMS: 3.026 ppm Count: 83 Average Difference: 0.883 +/- 2.912 ppm DATA CS_STAT_INFO HA RMS: 0.419 ppm Count: 91 Average Difference: 0.154 +/- 0.391 ppm DATA CS_STAT_INFO C RMS: 1.317 ppm Count: 84 Average Difference: -0.134 +/- 1.318 ppm DATA CS_STAT_INFO CA RMS: 1.036 ppm Count: 86 Average Difference: -0.128 +/- 1.034 ppm DATA CS_STAT_INFO CB RMS: 1.129 ppm Count: 81 Average Difference: 0.009 +/- 1.136 ppm DATA CS_STAT_INFO HN RMS: 0.530 ppm Count: 83 Average Difference: 0.074 +/- 0.528 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 0 (H): HA 4.590 4.590 4.446 0.144 RESID 0 (H): C 174.000 174.000 173.910 0.090 RESID 0 (H): CA 55.300 55.300 56.305 -1.005 RESID 0 (H): CB 29.300 29.300 28.978 0.322 RESID 1 (M): N 122.300 122.300 120.635 1.665 RESID 1 (M): HA 4.340 4.340 4.848 -0.508 RESID 1 (M): C 175.600 175.600 177.131 -1.531 RESID 1 (M): CA 55.600 55.600 54.634 0.966 RESID 1 (M): CB 32.800 32.800 34.962 -2.162 RESID 1 (M): H 8.320 8.320 7.964 0.356 RESID 2 (V): N 123.700 123.700 117.635 6.065 RESID 2 (V): HA 3.960 3.960 3.434 0.526 RESID 2 (V): C 175.600 175.600 176.913 -1.313 RESID 2 (V): CA 62.300 62.300 64.536 -2.236 RESID 2 (V): CB 32.800 32.800 31.113 1.687 RESID 2 (V): H 8.220 8.220 9.018 -0.798 RESID 3 (I): N 125.800 125.800 116.366 9.434 RESID 3 (I): HA 4.050 4.050 3.736 0.314 RESID 3 (I): C 175.800 175.800 175.827 -0.027 RESID 3 (I): CA 60.700 60.700 63.590 -2.890 RESID 3 (I): CB 38.300 38.300 36.422 1.877 RESID 3 (I): H 8.250 8.250 8.087 0.163 RESID 4 (R): N 126.200 126.200 121.580 4.620 RESID 4 (R): HA 4.180 4.180 4.533 -0.353 RESID 4 (R): C 175.900 175.900 175.012 0.888 RESID 4 (R): CA 56.000 56.000 55.484 0.516 RESID 4 (R): CB 30.700 30.700 30.738 -0.038 RESID 4 (R): H 8.380 8.380 8.372 0.008 RESID 5 (E): N 122.400 122.400 120.356 2.044 RESID 5 (E): HA 4.140 4.140 4.125 0.015 RESID 5 (E): C 176.100 176.100 174.996 1.104 RESID 5 (E): CA 56.600 56.600 57.114 -0.514 RESID 5 (E): CB 30.300 30.300 29.734 0.566 RESID 5 (E): H 8.410 8.410 8.321 0.089 RESID 6 (S): N 116.900 116.900 117.634 -0.734 RESID 6 (S): HA 4.350 4.350 4.653 -0.303 RESID 6 (S): C 174.300 174.300 172.537 1.763 RESID 6 (S): CA 58.200 58.200 57.368 0.832 RESID 6 (S): CB 63.800 63.800 64.726 -0.926 RESID 6 (S): H 8.350 8.350 8.199 0.151 RESID 7 (V): N 119.700 119.700 120.046 -0.346 RESID 7 (V): HA 4.300 4.300 4.458 -0.158 RESID 7 (V): C 175.500 175.500 174.937 0.563 RESID 7 (V): CA 61.700 61.700 61.557 0.143 RESID 7 (V): CB 32.800 32.800 33.387 -0.587 RESID 7 (V): H 7.960 7.960 8.168 -0.208 RESID 8 (S): N 117.700 117.700 121.641 -3.941 RESID 8 (S): HA 4.240 4.240 4.674 -0.434 RESID 8 (S): C 172.500 172.500 173.497 -0.997 RESID 8 (S): CA 58.500 58.500 58.224 0.276 RESID 8 (S): CB 63.600 63.600 63.590 0.010 RESID 8 (S): H 8.470 8.470 8.549 -0.079 RESID 9 (R): N 123.200 123.200 123.997 -0.797 RESID 9 (R): HA 5.500 5.500 5.220 0.280 RESID 9 (R): C 175.000 175.000 174.085 0.915 RESID 9 (R): CA 54.300 54.300 54.206 0.094 RESID 9 (R): CB 33.400 33.400 33.639 -0.239 RESID 9 (R): H 7.500 7.500 8.405 -0.905 RESID 10 (I): N 114.600 114.600 119.574 -4.974 RESID 10 (I): HA 4.900 4.900 4.438 0.462 RESID 10 (I): C 173.000 173.000 174.261 -1.261 RESID 10 (I): CA 59.000 59.000 60.029 -1.029 RESID 10 (I): CB 40.900 40.900 41.975 -1.075 RESID 10 (I): H 8.910 8.910 8.268 0.642 RESID 11 (Y): N 123.600 123.600 128.989 -5.389 RESID 11 (Y): HA 4.940 4.940 4.362 0.578 RESID 11 (Y): C 173.000 173.000 173.498 -0.498 RESID 11 (Y): CA 55.900 55.900 56.675 -0.775 RESID 11 (Y): CB 40.900 40.900 39.946 0.955 RESID 11 (Y): H 9.000 9.000 8.712 0.288 RESID 12 (V): N 126.400 126.400 128.387 -1.987 RESID 12 (V): HA 4.560 4.560 4.776 -0.216 RESID 12 (V): C 174.100 174.100 175.114 -1.014 RESID 12 (V): CA 60.200 60.200 60.582 -0.382 RESID 12 (V): CB 33.400 33.400 33.982 -0.582 RESID 12 (V): H 8.390 8.390 8.231 0.159 RESID 13 (G): N 112.700 112.700 112.527 0.173 RESID 13 (G): C 173.100 173.100 173.243 -0.143 RESID 13 (G): CA 43.300 43.300 44.116 -0.816 RESID 13 (G): H 9.570 9.570 8.695 0.875 RESID 14 (N): N 114.100 114.100 115.754 -1.654 RESID 14 (N): HA 4.270 4.270 4.142 0.128 RESID 14 (N): C 175.800 175.800 174.571 1.229 RESID 14 (N): CA 53.600 53.600 54.388 -0.788 RESID 14 (N): CB 37.700 37.700 37.709 -0.009 RESID 14 (N): H 8.730 8.730 8.187 0.543 RESID 15 (L): N 116.000 116.000 121.709 -5.709 RESID 15 (L): HA 4.990 4.990 4.640 0.350 RESID 15 (L): CA 55.600 55.600 53.135 2.465 RESID 15 (L): CB 41.600 41.600 43.685 -2.085 RESID 15 (L): H 7.240 7.240 7.199 0.041 RESID 16 (P): HA 4.070 4.070 4.755 -0.685 RESID 16 (P): C 171.500 171.500 177.159 -5.659 RESID 16 (P): CA 62.500 62.500 62.022 0.478 RESID 16 (P): CB 32.000 32.000 32.736 -0.736 RESID 17 (S): N 115.200 115.200 117.647 -2.447 RESID 17 (S): HA 4.310 4.310 3.988 0.322 RESID 17 (S): C 174.200 174.200 175.628 -1.428 RESID 17 (S): CA 58.200 58.200 61.188 -2.988 RESID 17 (S): CB 63.900 63.900 63.018 0.882 RESID 17 (S): H 8.400 8.400 8.563 -0.163 RESID 18 (H): N 120.600 120.600 118.696 1.904 RESID 18 (H): HA 4.550 4.550 4.240 0.310 RESID 18 (H): C 175.100 175.100 174.504 0.596 RESID 18 (H): CA 55.500 55.500 57.770 -2.270 RESID 18 (H): CB 29.300 29.300 29.151 0.149 RESID 18 (H): H 8.510 8.510 8.438 0.072 RESID 19 (V): N 116.400 116.400 118.702 -2.302 RESID 19 (V): HA 4.260 4.260 4.198 0.062 RESID 19 (V): C 174.000 174.000 175.630 -1.630 RESID 19 (V): CA 61.900 61.900 61.212 0.688 RESID 19 (V): CB 32.600 32.600 31.833 0.767 RESID 19 (V): H 6.830 6.830 7.804 -0.974 RESID 20 (S): N 119.000 119.000 121.336 -2.336 RESID 20 (S): HA 4.710 4.710 4.703 0.007 RESID 20 (S): C 175.900 175.900 175.623 0.277 RESID 20 (S): CA 55.800 55.800 57.025 -1.225 RESID 20 (S): CB 66.600 66.600 65.041 1.559 RESID 20 (S): H 8.850 8.850 8.432 0.418 RESID 21 (S): N 117.600 117.600 118.774 -1.174 RESID 21 (S): HA 3.880 3.880 4.045 -0.165 RESID 21 (S): C 176.200 176.200 176.440 -0.240 RESID 21 (S): CA 62.300 62.300 62.309 -0.009 RESID 21 (S): CB 66.800 66.800 62.824 3.976 RESID 21 (S): H 9.100 9.100 8.756 0.344 RESID 22 (R): N 121.200 121.200 120.507 0.693 RESID 22 (R): HA 3.990 3.990 4.125 -0.135 RESID 22 (R): C 177.900 177.900 178.250 -0.350 RESID 22 (R): CA 58.700 58.700 59.149 -0.449 RESID 22 (R): CB 29.600 29.600 29.874 -0.274 RESID 22 (R): H 7.990 7.990 8.498 -0.508 RESID 23 (D): N 118.800 118.800 119.029 -0.229 RESID 23 (D): HA 4.390 4.390 4.551 -0.161 RESID 23 (D): C 179.200 179.200 178.592 0.608 RESID 23 (D): CA 57.300 57.300 57.461 -0.161 RESID 23 (D): CB 41.000 41.000 40.829 0.171 RESID 23 (D): H 7.510 7.510 7.753 -0.243 RESID 24 (V): N 119.600 119.600 120.461 -0.861 RESID 24 (V): HA 3.370 3.370 3.855 -0.485 RESID 24 (V): C 177.500 177.500 177.935 -0.435 RESID 24 (V): CA 66.900 66.900 66.859 0.041 RESID 24 (V): CB 31.400 31.400 31.183 0.217 RESID 24 (V): H 7.470 7.470 8.584 -1.114 RESID 25 (E): N 121.300 121.300 120.196 1.104 RESID 25 (E): HA 3.570 3.570 4.007 -0.437 RESID 25 (E): C 178.400 178.400 178.928 -0.528 RESID 25 (E): CA 60.600 60.600 60.122 0.478 RESID 25 (E): CB 29.600 29.600 29.469 0.131 RESID 25 (E): H 8.610 8.610 8.195 0.415 RESID 26 (N): N 114.900 114.900 117.618 -2.718 RESID 26 (N): HA 4.310 4.310 4.540 -0.230 RESID 26 (N): C 177.400 177.400 177.671 -0.271 RESID 26 (N): CA 55.900 55.900 56.173 -0.273 RESID 26 (N): CB 37.900 37.900 38.814 -0.914 RESID 26 (N): H 8.230 8.230 8.122 0.108 RESID 27 (E): N 118.900 118.900 121.259 -2.359 RESID 27 (E): HA 4.140 4.140 4.055 0.085 RESID 27 (E): C 176.400 176.400 179.224 -2.824 RESID 27 (E): CA 57.400 57.400 59.413 -2.013 RESID 27 (E): CB 29.400 29.400 29.465 -0.065 RESID 27 (E): H 7.380 7.380 8.178 -0.798 RESID 28 (F): N 113.900 113.900 117.034 -3.134 RESID 28 (F): HA 4.550 4.550 4.601 -0.051 RESID 28 (F): C 176.300 176.300 177.690 -1.390 RESID 28 (F): CA 60.000 60.000 61.513 -1.513 RESID 28 (F): CB 40.800 40.800 39.248 1.552 RESID 28 (F): H 7.690 7.690 8.357 -0.667 RESID 29 (R): N 121.500 121.500 120.796 0.704 RESID 29 (R): HA 4.410 4.410 4.772 -0.362 RESID 29 (R): C 177.100 177.100 177.963 -0.863 RESID 29 (R): CA 58.200 58.200 57.937 0.263 RESID 29 (R): CB 29.300 29.300 29.706 -0.406 RESID 29 (R): H 8.170 8.170 8.175 -0.005 RESID 30 (K): N 117.200 117.200 118.337 -1.137 RESID 30 (K): HA 3.830 3.830 4.075 -0.245 RESID 30 (K): C 177.100 177.100 177.565 -0.465 RESID 30 (K): CA 57.800 57.800 58.476 -0.676 RESID 30 (K): CB 31.100 31.100 31.861 -0.761 RESID 30 (K): H 7.630 7.630 7.963 -0.333 RESID 31 (Y): N 117.300 117.300 117.353 -0.053 RESID 31 (Y): HA 4.150 4.150 4.426 -0.276 RESID 31 (Y): C 174.400 174.400 176.405 -2.005 RESID 31 (Y): CA 59.900 59.900 59.142 0.758 RESID 31 (Y): CB 37.900 37.900 39.675 -1.775 RESID 31 (Y): H 7.400 7.400 7.410 -0.010 RESID 32 (G): N 104.200 104.200 105.157 -0.957 RESID 32 (G): C 177.000 177.000 172.609 4.391 RESID 32 (G): CA 44.500 44.500 44.548 -0.048 RESID 32 (G): H 7.260 7.260 8.063 -0.803 RESID 33 (N): N 115.300 115.300 122.075 -6.775 RESID 33 (N): HA 4.440 4.440 4.796 -0.356 RESID 33 (N): C 175.500 175.500 174.779 0.721 RESID 33 (N): CA 54.300 54.300 52.830 1.470 RESID 33 (N): CB 38.400 38.400 38.759 -0.359 RESID 33 (N): H 8.410 8.410 8.415 -0.005 RESID 34 (I): N 126.800 126.800 125.364 1.436 RESID 34 (I): HA 3.790 3.790 4.268 -0.478 RESID 34 (I): C 175.600 175.600 175.294 0.306 RESID 34 (I): CA 61.300 61.300 61.068 0.232 RESID 34 (I): CB 40.000 40.000 38.773 1.227 RESID 34 (I): H 8.100 8.100 8.421 -0.321 RESID 35 (L): N 127.400 127.400 129.488 -2.088 RESID 35 (L): HA 4.160 4.160 4.379 -0.219 RESID 35 (L): C 177.200 177.200 176.544 0.656 RESID 35 (L): CA 55.500 55.500 56.339 -0.839 RESID 35 (L): CB 42.700 42.700 42.762 -0.062 RESID 35 (L): H 8.760 8.760 8.933 -0.173 RESID 36 (K): N 116.900 116.900 116.408 0.492 RESID 36 (K): HA 4.240 4.240 4.621 -0.381 RESID 36 (K): C 173.600 173.600 173.989 -0.389 RESID 36 (K): CA 55.900 55.900 55.492 0.408 RESID 36 (K): CB 36.600 36.600 35.785 0.815 RESID 36 (K): H 7.100 7.100 7.982 -0.882 RESID 37 (C): N 125.300 125.300 123.121 2.179 RESID 37 (C): HA 4.700 4.700 5.166 -0.466 RESID 37 (C): C 171.600 171.600 173.426 -1.826 RESID 37 (C): CA 57.900 57.900 57.481 0.419 RESID 37 (C): CB 27.100 27.100 29.866 -2.765 RESID 37 (C): H 8.630 8.630 8.624 0.006 RESID 38 (D): N 128.200 128.200 128.201 -0.001 RESID 38 (D): HA 4.950 4.950 4.969 -0.019 RESID 38 (D): C 174.300 174.300 174.233 0.067 RESID 38 (D): CA 53.200 53.200 53.067 0.133 RESID 38 (D): CB 44.300 44.300 43.895 0.405 RESID 38 (D): H 8.420 8.420 8.892 -0.472 RESID 39 (V): N 123.600 123.600 124.552 -0.952 RESID 39 (V): HA 4.300 4.300 4.455 -0.155 RESID 39 (V): C 175.000 175.000 175.471 -0.471 RESID 39 (V): CA 61.700 61.700 61.507 0.193 RESID 39 (V): CB 33.100 33.100 33.108 -0.008 RESID 39 (V): H 8.420 8.420 8.516 -0.096 RESID 40 (K): N 128.900 128.900 129.037 -0.137 RESID 40 (K): HA 4.320 4.320 4.726 -0.406 RESID 40 (K): C 173.700 173.700 175.551 -1.851 RESID 40 (K): CA 53.900 53.900 53.554 0.346 RESID 40 (K): CB 35.500 35.500 34.901 0.598 RESID 40 (K): H 8.650 8.650 8.494 0.156 RESID 41 (K): N 117.800 117.800 121.084 -3.284 RESID 41 (K): HA 4.980 4.980 5.056 -0.076 RESID 41 (K): C 177.800 177.800 175.811 1.989 RESID 41 (K): CA 54.600 54.600 54.351 0.249 RESID 41 (K): CB 35.000 35.000 34.638 0.362 RESID 41 (K): H 7.920 7.920 8.340 -0.420 RESID 42 (T): N 113.000 113.000 115.654 -2.654 RESID 42 (T): HA 4.680 4.680 4.761 -0.081 RESID 42 (T): C 176.900 176.900 176.380 0.520 RESID 42 (T): CA 60.200 60.200 60.324 -0.124 RESID 42 (T): CB 71.600 71.600 69.997 1.603 RESID 42 (T): H 8.640 8.640 8.238 0.402 RESID 43 (V): N 120.000 120.000 122.096 -2.096 RESID 43 (V): HA 3.920 3.920 4.256 -0.336 RESID 43 (V): C 177.000 177.000 176.499 0.501 RESID 43 (V): CA 64.700 64.700 64.306 0.394 RESID 43 (V): CB 31.800 31.800 31.690 0.110 RESID 43 (V): H 8.680 8.680 8.535 0.145 RESID 44 (S): N 113.500 113.500 116.702 -3.202 RESID 44 (S): HA 4.360 4.360 4.459 -0.099 RESID 44 (S): C 174.800 174.800 175.250 -0.450 RESID 44 (S): CA 58.400 58.400 58.575 -0.175 RESID 44 (S): CB 63.500 63.500 63.749 -0.249 RESID 44 (S): H 7.850 7.850 7.994 -0.144 RESID 45 (G): N 110.200 110.200 108.636 1.564 RESID 45 (G): C 173.500 173.500 173.559 -0.059 RESID 45 (G): CA 45.300 45.300 44.775 0.525 RESID 45 (G): H 7.810 7.810 7.591 0.219 RESID 46 (A): N 123.700 123.700 122.132 1.568 RESID 46 (A): HA 4.390 4.390 4.363 0.027 RESID 46 (A): C 176.100 176.100 175.068 1.032 RESID 46 (A): CA 51.900 51.900 51.076 0.824 RESID 46 (A): CB 19.800 19.800 20.053 -0.253 RESID 46 (A): H 7.470 7.470 7.572 -0.102 RESID 47 (A): N 123.100 123.100 124.052 -0.952 RESID 47 (A): HA 5.200 5.200 4.696 0.504 RESID 47 (A): C 176.100 176.100 175.395 0.705 RESID 47 (A): CA 50.900 50.900 50.121 0.779 RESID 47 (A): CB 21.900 21.900 21.351 0.549 RESID 47 (A): H 8.350 8.350 8.257 0.093 RESID 48 (F): N 118.300 118.300 118.101 0.199 RESID 48 (F): HA 5.030 5.030 4.948 0.082 RESID 48 (F): C 171.600 171.600 174.082 -2.482 RESID 48 (F): CA 55.700 55.700 56.105 -0.405 RESID 48 (F): CB 41.200 41.200 43.315 -2.115 RESID 48 (F): H 8.550 8.550 8.508 0.042 RESID 49 (A): N 120.000 120.000 122.378 -2.378 RESID 49 (A): HA 5.330 5.330 4.706 0.624 RESID 49 (A): C 175.500 175.500 174.832 0.668 RESID 49 (A): CA 49.300 49.300 50.551 -1.251 RESID 49 (A): CB 23.700 23.700 22.306 1.394 RESID 49 (A): H 9.130 9.130 8.566 0.564 RESID 50 (F): N 115.900 115.900 122.598 -6.698 RESID 50 (F): HA 5.600 5.600 5.594 0.006 RESID 50 (F): C 176.000 176.000 173.945 2.055 RESID 50 (F): CA 56.500 56.500 55.066 1.434 RESID 50 (F): CB 42.200 42.200 42.479 -0.279 RESID 50 (F): H 8.100 8.100 8.755 -0.655 RESID 51 (I): N 122.800 122.800 125.423 -2.623 RESID 51 (I): HA 4.450 4.450 4.228 0.222 RESID 51 (I): C 173.700 173.700 173.779 -0.079 RESID 51 (I): CA 60.200 60.200 60.518 -0.318 RESID 51 (I): CB 40.700 40.700 39.352 1.349 RESID 51 (I): H 8.570 8.570 8.850 -0.280 RESID 52 (E): N 126.200 126.200 128.407 -2.207 RESID 52 (E): HA 4.770 4.770 4.915 -0.145 RESID 52 (E): C 175.300 175.300 175.034 0.266 RESID 52 (E): CA 54.700 54.700 53.866 0.834 RESID 52 (E): CB 31.500 31.500 31.769 -0.269 RESID 52 (E): H 8.560 8.560 8.583 -0.023 RESID 53 (F): N 125.500 125.500 123.852 1.648 RESID 53 (F): HA 4.800 4.800 5.358 -0.558 RESID 53 (F): C 175.400 175.400 175.409 -0.009 RESID 53 (F): CA 58.200 58.200 54.935 3.265 RESID 53 (F): CB 40.900 40.900 40.935 -0.035 RESID 53 (F): H 8.790 8.790 7.886 0.904 RESID 54 (E): N 120.500 120.500 119.595 0.905 RESID 54 (E): HA 3.930 3.930 4.221 -0.291 RESID 54 (E): C 175.300 175.300 176.180 -0.880 RESID 54 (E): CA 59.100 59.100 58.040 1.060 RESID 54 (E): CB 30.800 30.800 30.224 0.576 RESID 54 (E): H 8.180 8.180 8.480 -0.300 RESID 55 (D): N 117.100 117.100 117.771 -0.671 RESID 55 (D): HA 4.920 4.920 4.856 0.064 RESID 55 (D): C 176.400 176.400 175.360 1.040 RESID 55 (D): CA 52.400 52.400 52.512 -0.112 RESID 55 (D): CB 44.400 44.400 41.787 2.613 RESID 55 (D): H 8.590 8.590 7.797 0.793 RESID 56 (A): N 128.700 128.700 125.954 2.746 RESID 56 (A): HA 3.830 3.830 3.831 -0.001 RESID 56 (A): C 179.800 179.800 178.505 1.295 RESID 56 (A): CA 55.200 55.200 54.411 0.789 RESID 56 (A): CB 18.900 18.900 18.821 0.079 RESID 56 (A): H 8.820 8.820 8.655 0.165 RESID 57 (R): N 119.000 119.000 116.550 2.450 RESID 57 (R): HA 3.890 3.890 4.282 -0.392 RESID 57 (R): C 178.000 178.000 176.879 1.121 RESID 57 (R): CA 58.900 58.900 58.465 0.435 RESID 57 (R): CB 29.300 29.300 29.739 -0.439 RESID 57 (R): H 8.910 8.910 8.326 0.584 RESID 58 (D): N 120.700 120.700 118.824 1.876 RESID 58 (D): HA 4.090 4.090 4.567 -0.477 RESID 58 (D): C 176.700 176.700 177.627 -0.927 RESID 58 (D): CA 56.500 56.500 57.100 -0.600 RESID 58 (D): CB 39.900 39.900 40.757 -0.857 RESID 58 (D): H 7.090 7.090 8.213 -1.123 RESID 59 (A): N 119.600 119.600 121.999 -2.399 RESID 59 (A): HA 3.080 3.080 4.111 -1.031 RESID 59 (A): C 178.100 178.100 178.607 -0.507 RESID 59 (A): CA 54.300 54.300 53.927 0.373 RESID 59 (A): CB 18.400 18.400 17.845 0.555 RESID 59 (A): H 6.520 6.520 7.590 -1.070 RESID 60 (A): N 117.700 117.700 121.457 -3.757 RESID 60 (A): HA 3.830 3.830 4.091 -0.261 RESID 60 (A): C 180.900 180.900 179.226 1.674 RESID 60 (A): CA 54.900 54.900 55.093 -0.193 RESID 60 (A): CB 17.700 17.700 18.358 -0.658 RESID 60 (A): H 7.410 7.410 7.865 -0.455 RESID 61 (D): N 119.900 119.900 118.945 0.955 RESID 61 (D): HA 4.210 4.210 4.335 -0.125 RESID 61 (D): C 176.700 176.700 177.668 -0.968 RESID 61 (D): CA 57.100 57.100 57.572 -0.472 RESID 61 (D): CB 40.100 40.100 40.556 -0.456 RESID 61 (D): H 7.610 7.610 7.788 -0.178 RESID 62 (A): N 122.100 122.100 121.622 0.478 RESID 62 (A): HA 2.420 2.420 3.163 -0.743 RESID 62 (A): C 179.300 179.300 178.863 0.437 RESID 62 (A): CA 54.600 54.600 54.444 0.156 RESID 62 (A): CB 19.100 19.100 17.983 1.117 RESID 62 (A): H 7.470 7.470 6.694 0.776 RESID 63 (I): N 116.900 116.900 117.932 -1.032 RESID 63 (I): HA 3.240 3.240 3.908 -0.668 RESID 63 (I): C 177.800 177.800 176.942 0.858 RESID 63 (I): CA 65.600 65.600 63.252 2.348 RESID 63 (I): CB 38.900 38.900 37.868 1.032 RESID 63 (I): H 7.620 7.620 7.917 -0.297 RESID 64 (K): N 117.500 117.500 118.519 -1.019 RESID 64 (K): HA 3.900 3.900 4.136 -0.236 RESID 64 (K): C 178.900 178.900 177.859 1.041 RESID 64 (K): CA 58.800 58.800 58.109 0.691 RESID 64 (K): CB 32.600 32.600 32.184 0.416 RESID 64 (K): H 7.510 7.510 7.894 -0.384 RESID 65 (E): N 113.700 113.700 120.487 -6.787 RESID 65 (E): HA 4.160 4.160 4.109 0.051 RESID 65 (E): C 178.300 178.300 177.565 0.735 RESID 65 (E): CA 58.300 58.300 58.438 -0.138 RESID 65 (E): CB 30.700 30.700 29.558 1.142 RESID 65 (E): H 7.900 7.900 7.827 0.073 RESID 66 (K): N 114.500 114.500 118.081 -3.581 RESID 66 (K): HA 4.470 4.470 4.385 0.085 RESID 66 (K): C 177.500 177.500 176.159 1.341 RESID 66 (K): CA 54.400 54.400 55.355 -0.955 RESID 66 (K): CB 33.000 33.000 32.067 0.933 RESID 66 (K): H 8.060 8.060 7.886 0.174 RESID 67 (D): N 118.800 118.800 120.274 -1.474 RESID 67 (D): HA 4.220 4.220 4.439 -0.219 RESID 67 (D): C 177.700 177.700 177.731 -0.031 RESID 67 (D): CA 58.400 58.400 56.369 2.031 RESID 67 (D): CB 41.400 41.400 41.261 0.139 RESID 67 (D): H 7.750 7.750 7.348 0.402 RESID 68 (G): N 115.800 115.800 111.253 4.547 RESID 68 (G): C 173.800 173.800 174.660 -0.860 RESID 68 (G): CA 45.900 45.900 44.623 1.277 RESID 68 (G): H 8.510 8.510 8.730 -0.220 RESID 69 (C): N 119.200 119.200 120.026 -0.826 RESID 69 (C): HA 4.160 4.160 5.071 -0.911 RESID 69 (C): C 172.600 172.600 174.494 -1.894 RESID 69 (C): CA 58.000 58.000 58.203 -0.203 RESID 69 (C): CB 28.700 28.700 28.647 0.053 RESID 69 (C): H 7.890 7.890 8.037 -0.147 RESID 70 (D): N 122.300 122.300 126.074 -3.774 RESID 70 (D): HA 4.830 4.830 5.060 -0.230 RESID 70 (D): C 176.400 176.400 174.523 1.877 RESID 70 (D): CA 54.700 54.700 53.789 0.911 RESID 70 (D): CB 42.700 42.700 45.039 -2.339 RESID 70 (D): H 8.400 8.400 8.427 -0.027 RESID 71 (F): N 127.800 127.800 118.675 9.125 RESID 71 (F): HA 4.600 4.600 5.088 -0.488 RESID 71 (F): C 173.600 173.600 174.660 -1.060 RESID 71 (F): CA 56.800 56.800 56.788 0.012 RESID 71 (F): CB 40.700 40.700 41.887 -1.187 RESID 71 (F): H 9.430 9.430 8.026 1.404 RESID 72 (E): N 123.600 123.600 124.950 -1.350 RESID 72 (E): HA 3.540 3.540 4.105 -0.565 RESID 72 (E): C 175.500 175.500 175.956 -0.456 RESID 72 (E): CA 56.700 56.700 56.681 0.019 RESID 72 (E): CB 27.300 27.300 28.609 -1.309 RESID 72 (E): H 8.930 8.930 9.227 -0.297 RESID 73 (G): N 105.100 105.100 106.452 -1.352 RESID 73 (G): C 174.100 174.100 173.782 0.318 RESID 73 (G): CA 45.600 45.600 45.159 0.441 RESID 73 (G): H 8.340 8.340 8.629 -0.289 RESID 74 (N): N 121.000 121.000 119.515 1.485 RESID 74 (N): HA 4.760 4.760 4.821 -0.061 RESID 74 (N): C 174.000 174.000 173.604 0.396 RESID 74 (N): CA 50.900 50.900 52.456 -1.556 RESID 74 (N): CB 39.700 39.700 40.825 -1.125 RESID 74 (N): H 7.740 7.740 8.022 -0.282 RESID 75 (K): N 121.300 121.300 123.124 -1.824 RESID 75 (K): HA 4.470 4.470 4.403 0.067 RESID 75 (K): C 176.900 176.900 175.602 1.298 RESID 75 (K): CA 55.300 55.300 56.048 -0.749 RESID 75 (K): CB 31.900 31.900 32.005 -0.105 RESID 75 (K): H 8.410 8.410 8.651 -0.241 RESID 76 (L): N 127.500 127.500 125.678 1.822 RESID 76 (L): HA 4.430 4.430 4.482 -0.052 RESID 76 (L): C 177.600 177.600 173.932 3.668 RESID 76 (L): CA 55.300 55.300 54.944 0.356 RESID 76 (L): CB 43.100 43.100 44.233 -1.133 RESID 76 (L): H 8.950 8.950 8.791 0.159 RESID 77 (R): N 122.600 122.600 123.050 -0.450 RESID 77 (R): HA 4.900 4.900 4.849 0.051 RESID 77 (R): C 174.700 174.700 174.065 0.635 RESID 77 (R): CA 54.000 54.000 54.549 -0.549 RESID 77 (R): CB 32.300 32.300 30.925 1.375 RESID 77 (R): H 7.530 7.530 8.459 -0.929 RESID 78 (V): N 127.400 127.400 122.170 5.230 RESID 78 (V): HA 5.280 5.280 4.768 0.512 RESID 78 (V): C 174.200 174.200 174.080 0.120 RESID 78 (V): CA 61.200 61.200 60.588 0.612 RESID 78 (V): CB 33.400 33.400 33.755 -0.355 RESID 78 (V): H 9.530 9.530 8.354 1.176 RESID 79 (E): N 121.500 121.500 124.655 -3.155 RESID 79 (E): HA 4.710 4.710 4.783 -0.073 RESID 79 (E): C 174.600 174.600 174.180 0.420 RESID 79 (E): CA 53.900 53.900 54.566 -0.666 RESID 79 (E): CB 34.400 34.400 33.797 0.603 RESID 79 (E): H 8.960 8.960 8.778 0.182 RESID 80 (V): N 120.800 120.800 117.997 2.803 RESID 80 (V): HA 4.370 4.370 4.217 0.153 RESID 80 (V): CA 61.000 61.000 59.104 1.896 RESID 80 (V): CB 32.100 32.100 31.421 0.679 RESID 80 (V): H 8.390 8.390 8.479 -0.089 RESID 81 (P): HA 4.260 4.260 4.565 -0.305 RESID 81 (P): C 176.100 176.100 176.770 -0.670 RESID 81 (P): CA 63.100 63.100 63.631 -0.531 RESID 81 (P): CB 32.100 32.100 32.189 -0.089 RESID 82 (F): N 121.100 121.100 117.422 3.678 RESID 82 (F): HA 4.290 4.290 4.558 -0.268 RESID 82 (F): C 175.300 175.300 175.912 -0.612 RESID 82 (F): CA 58.100 58.100 56.545 1.555 RESID 82 (F): CB 39.400 39.400 38.682 0.718 RESID 82 (F): H 8.100 8.100 7.489 0.611 RESID 83 (N): N 120.500 120.500 117.983 2.517 RESID 83 (N): HA 4.440 4.440 4.350 0.090 RESID 83 (N): C 174.100 174.100 174.738 -0.638 RESID 83 (N): CA 52.700 52.700 53.441 -0.741 RESID 83 (N): CB 38.700 38.700 37.802 0.898 RESID 83 (N): H 8.070 8.070 8.032 0.038 RESID 84 (A): N 124.200 124.200 123.839 0.361 RESID 84 (A): HA 4.080 4.080 4.230 -0.150 RESID 84 (A): C 177.100 177.100 176.257 0.843 RESID 84 (A): CA 52.400 52.400 53.693 -1.293 RESID 84 (A): CB 19.100 19.100 18.717 0.383 RESID 84 (A): H 7.940 7.940 8.553 -0.613 RESID 85 (R): N 119.900 119.900 120.801 -0.901 RESID 85 (R): HA 4.150 4.150 4.317 -0.167 RESID 85 (R): C 175.200 175.200 175.573 -0.373 RESID 85 (R): CA 56.000 56.000 56.520 -0.520 RESID 85 (R): CB 30.800 30.800 30.459 0.341 RESID 85 (R): H 8.010 8.010 8.505 -0.495 N HA C CA CB H RESID 1 (M): 1.665 -0.508 -1.531 0.966 -2.162 0.356 RESID 2 (V): 6.065 0.526 -1.313 -2.236 1.687 -0.798 RESID 3 (I): 9.434 0.314 -0.027 -2.890 1.877 0.163 RESID 4 (R): 4.620 -0.353 0.888 0.516 -0.038 0.008 RESID 5 (E): 2.044 0.015 1.104 -0.514 0.566 0.089 RESID 6 (S): -0.734 -0.303 1.763 0.832 -0.926 0.151 RESID 7 (V): -0.346 -0.158 0.563 0.143 -0.587 -0.208 RESID 8 (S): -3.941 -0.434 -0.997 0.276 0.010 -0.079 RESID 9 (R): -0.797 0.280 0.915 0.094 -0.239 -0.905 RESID 10 (I): -4.974 0.462 -1.261 -1.029 -1.075 0.642 RESID 11 (Y): -5.389 0.578 -0.498 -0.775 0.955 0.288 RESID 12 (V): -1.987 -0.216 -1.014 -0.382 -0.582 0.159 RESID 13 (G): 0.173 ----- -0.143 -0.816 ----- 0.875 RESID 14 (N): -1.654 0.128 1.229 -0.788 -0.009 0.543 RESID 15 (L): -5.709 0.350 ----- 2.465 -2.085 0.041 RESID 16 (P): ----- -0.685 -5.659 0.478 -0.736 ----- RESID 17 (S): -2.447 0.322 -1.428 -2.988 0.882 -0.163 RESID 18 (H): 1.904 0.310 0.596 -2.270 0.149 0.072 RESID 19 (V): -2.302 0.062 -1.630 0.688 0.767 -0.974 RESID 20 (S): -2.336 0.007 0.277 -1.225 1.559 0.418 RESID 21 (S): -1.174 -0.165 -0.240 -0.009 3.976 0.344 RESID 22 (R): 0.693 -0.135 -0.350 -0.449 -0.274 -0.508 RESID 23 (D): -0.229 -0.161 0.608 -0.161 0.171 -0.243 RESID 24 (V): -0.861 -0.485 -0.435 0.041 0.217 -1.114 RESID 25 (E): 1.104 -0.437 -0.528 0.478 0.131 0.415 RESID 26 (N): -2.718 -0.230 -0.271 -0.273 -0.914 0.108 RESID 27 (E): -2.359 0.085 -2.824 -2.013 -0.065 -0.798 RESID 28 (F): -3.134 -0.051 -1.390 -1.513 1.552 -0.667 RESID 29 (R): 0.704 -0.362 -0.863 0.263 -0.406 -0.005 RESID 30 (K): -1.137 -0.245 -0.465 -0.676 -0.761 -0.333 RESID 31 (Y): -0.053 -0.276 -2.005 0.758 -1.775 -0.010 RESID 32 (G): -0.957 ----- 4.391 -0.048 ----- -0.803 RESID 33 (N): -6.775 -0.356 0.721 1.470 -0.359 -0.005 RESID 34 (I): 1.436 -0.478 0.306 0.232 1.227 -0.321 RESID 35 (L): -2.088 -0.219 0.656 -0.839 -0.062 -0.173 RESID 36 (K): 0.492 -0.381 -0.389 0.408 0.815 -0.882 RESID 37 (C): 2.179 -0.466 -1.826 0.419 -2.765 0.006 RESID 38 (D): -0.001 -0.019 0.067 0.133 0.405 -0.472 RESID 39 (V): -0.952 -0.155 -0.471 0.193 -0.008 -0.096 RESID 40 (K): -0.137 -0.406 -1.851 0.346 0.598 0.156 RESID 41 (K): -3.284 -0.076 1.989 0.249 0.362 -0.420 RESID 42 (T): -2.654 -0.081 0.520 -0.124 1.603 0.402 RESID 43 (V): -2.096 -0.336 0.501 0.394 0.110 0.145 RESID 44 (S): -3.202 -0.099 -0.450 -0.175 -0.249 -0.144 RESID 45 (G): 1.564 ----- -0.059 0.525 ----- 0.219 RESID 46 (A): 1.568 0.027 1.032 0.824 -0.253 -0.102 RESID 47 (A): -0.952 0.504 0.705 0.779 0.549 0.093 RESID 48 (F): 0.199 0.082 -2.482 -0.405 -2.115 0.042 RESID 49 (A): -2.378 0.624 0.668 -1.251 1.394 0.564 RESID 50 (F): -6.698 0.006 2.055 1.434 -0.279 -0.655 RESID 51 (I): -2.623 0.222 -0.079 -0.318 1.349 -0.280 RESID 52 (E): -2.207 -0.145 0.266 0.834 -0.269 -0.023 RESID 53 (F): 1.648 -0.558 -0.009 3.265 -0.035 0.904 RESID 54 (E): 0.905 -0.291 -0.880 1.060 0.576 -0.300 RESID 55 (D): -0.671 0.064 1.040 -0.112 2.613 0.793 RESID 56 (A): 2.746 -0.001 1.295 0.789 0.079 0.165 RESID 57 (R): 2.450 -0.392 1.121 0.435 -0.439 0.584 RESID 58 (D): 1.876 -0.477 -0.927 -0.600 -0.857 -1.123 RESID 59 (A): -2.399 -1.031 -0.507 0.373 0.555 -1.070 RESID 60 (A): -3.757 -0.261 1.674 -0.193 -0.658 -0.455 RESID 61 (D): 0.955 -0.125 -0.968 -0.472 -0.456 -0.178 RESID 62 (A): 0.478 -0.743 0.437 0.156 1.117 0.776 RESID 63 (I): -1.032 -0.668 0.858 2.348 1.032 -0.297 RESID 64 (K): -1.019 -0.236 1.041 0.691 0.416 -0.384 RESID 65 (E): -6.787 0.051 0.735 -0.138 1.142 0.073 RESID 66 (K): -3.581 0.085 1.341 -0.955 0.933 0.174 RESID 67 (D): -1.474 -0.219 -0.031 2.031 0.139 0.402 RESID 68 (G): 4.547 ----- -0.860 1.277 ----- -0.220 RESID 69 (C): -0.826 -0.911 -1.894 -0.203 0.053 -0.147 RESID 70 (D): -3.774 -0.230 1.877 0.911 -2.339 -0.027 RESID 71 (F): 9.125 -0.488 -1.060 0.012 -1.187 1.404 RESID 72 (E): -1.350 -0.565 -0.456 0.019 -1.309 -0.297 RESID 73 (G): -1.352 ----- 0.318 0.441 ----- -0.289 RESID 74 (N): 1.485 -0.061 0.396 -1.556 -1.125 -0.282 RESID 75 (K): -1.824 0.067 1.298 -0.749 -0.105 -0.241 RESID 76 (L): 1.822 -0.052 3.668 0.356 -1.133 0.159 RESID 77 (R): -0.450 0.051 0.635 -0.549 1.375 -0.929 RESID 78 (V): 5.230 0.512 0.120 0.612 -0.355 1.176 RESID 79 (E): -3.155 -0.073 0.420 -0.666 0.603 0.182 RESID 80 (V): 2.803 0.153 ----- 1.896 0.679 -0.089 RESID 81 (P): ----- -0.305 -0.670 -0.531 -0.089 ----- RESID 82 (F): 3.678 -0.268 -0.612 1.555 0.718 0.611 RESID 83 (N): 2.517 0.090 -0.638 -0.741 0.898 0.038 RESID 84 (A): 0.361 -0.150 0.843 -1.293 0.383 -0.613 RESID 85 (R): -0.901 -0.167 -0.373 -0.520 0.341 -0.495 DATA CS_STAT_INFO N RMS: 3.056 ppm Count: 83 Average Difference: 0.448 +/- 3.042 ppm DATA CS_STAT_INFO HA RMS: 0.380 ppm Count: 91 Average Difference: 0.112 +/- 0.365 ppm DATA CS_STAT_INFO C RMS: 1.357 ppm Count: 84 Average Difference: 0.016 +/- 1.365 ppm DATA CS_STAT_INFO CA RMS: 1.079 ppm Count: 86 Average Difference: -0.000 +/- 1.085 ppm DATA CS_STAT_INFO CB RMS: 1.101 ppm Count: 81 Average Difference: -0.096 +/- 1.104 ppm DATA CS_STAT_INFO HN RMS: 0.513 ppm Count: 83 Average Difference: 0.059 +/- 0.512 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 0 (H): HA 4.590 4.590 4.770 -0.180 RESID 0 (H): C 174.000 174.000 173.521 0.479 RESID 0 (H): CA 55.300 55.300 56.170 -0.870 RESID 0 (H): CB 29.300 29.300 29.891 -0.591 RESID 1 (M): N 122.300 122.300 122.872 -0.572 RESID 1 (M): HA 4.340 4.340 4.515 -0.175 RESID 1 (M): C 175.600 175.600 174.590 1.010 RESID 1 (M): CA 55.600 55.600 55.084 0.516 RESID 1 (M): CB 32.800 32.800 36.451 -3.651 RESID 1 (M): H 8.320 8.320 8.290 0.030 RESID 2 (V): N 123.700 123.700 119.671 4.029 RESID 2 (V): HA 3.960 3.960 4.206 -0.246 RESID 2 (V): C 175.600 175.600 175.289 0.311 RESID 2 (V): CA 62.300 62.300 62.278 0.022 RESID 2 (V): CB 32.800 32.800 32.013 0.787 RESID 2 (V): H 8.220 8.220 8.539 -0.319 RESID 3 (I): N 125.800 125.800 122.660 3.140 RESID 3 (I): HA 4.050 4.050 4.259 -0.209 RESID 3 (I): C 175.800 175.800 175.492 0.308 RESID 3 (I): CA 60.700 60.700 61.181 -0.481 RESID 3 (I): CB 38.300 38.300 36.672 1.628 RESID 3 (I): H 8.250 8.250 7.872 0.378 RESID 4 (R): N 126.200 126.200 126.519 -0.319 RESID 4 (R): HA 4.180 4.180 4.417 -0.237 RESID 4 (R): C 175.900 175.900 174.398 1.502 RESID 4 (R): CA 56.000 56.000 55.751 0.249 RESID 4 (R): CB 30.700 30.700 32.764 -2.063 RESID 4 (R): H 8.380 8.380 8.349 0.031 RESID 5 (E): N 122.400 122.400 121.506 0.894 RESID 5 (E): HA 4.140 4.140 4.701 -0.561 RESID 5 (E): C 176.100 176.100 175.166 0.934 RESID 5 (E): CA 56.600 56.600 56.139 0.461 RESID 5 (E): CB 30.300 30.300 31.034 -0.734 RESID 5 (E): H 8.410 8.410 8.635 -0.225 RESID 6 (S): N 116.900 116.900 118.278 -1.378 RESID 6 (S): HA 4.350 4.350 4.611 -0.261 RESID 6 (S): C 174.300 174.300 172.452 1.848 RESID 6 (S): CA 58.200 58.200 57.635 0.565 RESID 6 (S): CB 63.800 63.800 64.165 -0.365 RESID 6 (S): H 8.350 8.350 8.477 -0.127 RESID 7 (V): N 119.700 119.700 123.231 -3.531 RESID 7 (V): HA 4.300 4.300 4.420 -0.120 RESID 7 (V): C 175.500 175.500 175.443 0.057 RESID 7 (V): CA 61.700 61.700 60.849 0.851 RESID 7 (V): CB 32.800 32.800 32.518 0.282 RESID 7 (V): H 7.960 7.960 8.360 -0.400 RESID 8 (S): N 117.700 117.700 121.790 -4.090 RESID 8 (S): HA 4.240 4.240 4.656 -0.416 RESID 8 (S): C 172.500 172.500 173.495 -0.995 RESID 8 (S): CA 58.500 58.500 57.966 0.534 RESID 8 (S): CB 63.600 63.600 63.823 -0.223 RESID 8 (S): H 8.470 8.470 8.441 0.029 RESID 9 (R): N 123.200 123.200 121.818 1.382 RESID 9 (R): HA 5.500 5.500 5.153 0.347 RESID 9 (R): C 175.000 175.000 174.769 0.231 RESID 9 (R): CA 54.300 54.300 54.920 -0.620 RESID 9 (R): CB 33.400 33.400 33.959 -0.559 RESID 9 (R): H 7.500 7.500 8.572 -1.072 RESID 10 (I): N 114.600 114.600 118.194 -3.594 RESID 10 (I): HA 4.900 4.900 4.078 0.822 RESID 10 (I): C 173.000 173.000 173.836 -0.836 RESID 10 (I): CA 59.000 59.000 60.390 -1.390 RESID 10 (I): CB 40.900 40.900 41.489 -0.589 RESID 10 (I): H 8.910 8.910 8.015 0.895 RESID 11 (Y): N 123.600 123.600 128.638 -5.038 RESID 11 (Y): HA 4.940 4.940 5.134 -0.194 RESID 11 (Y): C 173.000 173.000 173.435 -0.435 RESID 11 (Y): CA 55.900 55.900 56.226 -0.326 RESID 11 (Y): CB 40.900 40.900 41.425 -0.525 RESID 11 (Y): H 9.000 9.000 8.878 0.122 RESID 12 (V): N 126.400 126.400 129.382 -2.982 RESID 12 (V): HA 4.560 4.560 4.917 -0.357 RESID 12 (V): C 174.100 174.100 173.840 0.260 RESID 12 (V): CA 60.200 60.200 60.008 0.192 RESID 12 (V): CB 33.400 33.400 34.731 -1.331 RESID 12 (V): H 8.390 8.390 8.541 -0.151 RESID 13 (G): N 112.700 112.700 115.401 -2.701 RESID 13 (G): C 173.100 173.100 173.060 0.040 RESID 13 (G): CA 43.300 43.300 43.766 -0.466 RESID 13 (G): H 9.570 9.570 8.686 0.884 RESID 14 (N): N 114.100 114.100 116.033 -1.933 RESID 14 (N): HA 4.270 4.270 4.252 0.018 RESID 14 (N): C 175.800 175.800 175.008 0.792 RESID 14 (N): CA 53.600 53.600 54.504 -0.904 RESID 14 (N): CB 37.700 37.700 37.462 0.238 RESID 14 (N): H 8.730 8.730 8.459 0.271 RESID 15 (L): N 116.000 116.000 115.272 0.728 RESID 15 (L): HA 4.990 4.990 4.856 0.134 RESID 15 (L): CA 55.600 55.600 53.078 2.522 RESID 15 (L): CB 41.600 41.600 41.902 -0.302 RESID 15 (L): H 7.240 7.240 7.288 -0.048 RESID 16 (P): HA 4.070 4.070 4.662 -0.592 RESID 16 (P): C 171.500 171.500 176.842 -5.342 RESID 16 (P): CA 62.500 62.500 62.309 0.191 RESID 16 (P): CB 32.000 32.000 32.625 -0.625 RESID 17 (S): N 115.200 115.200 117.110 -1.910 RESID 17 (S): HA 4.310 4.310 4.106 0.204 RESID 17 (S): C 174.200 174.200 173.883 0.317 RESID 17 (S): CA 58.200 58.200 59.526 -1.326 RESID 17 (S): CB 63.900 63.900 62.331 1.569 RESID 17 (S): H 8.400 8.400 8.577 -0.177 RESID 18 (H): N 120.600 120.600 120.296 0.304 RESID 18 (H): HA 4.550 4.550 4.640 -0.090 RESID 18 (H): C 175.100 175.100 174.686 0.414 RESID 18 (H): CA 55.500 55.500 54.999 0.501 RESID 18 (H): CB 29.300 29.300 31.328 -2.028 RESID 18 (H): H 8.510 8.510 8.063 0.447 RESID 19 (V): N 116.400 116.400 119.809 -3.409 RESID 19 (V): HA 4.260 4.260 4.111 0.149 RESID 19 (V): C 174.000 174.000 175.644 -1.644 RESID 19 (V): CA 61.900 61.900 62.700 -0.800 RESID 19 (V): CB 32.600 32.600 32.150 0.450 RESID 19 (V): H 6.830 6.830 8.218 -1.388 RESID 20 (S): N 119.000 119.000 123.039 -4.039 RESID 20 (S): HA 4.710 4.710 4.619 0.091 RESID 20 (S): C 175.900 175.900 175.233 0.667 RESID 20 (S): CA 55.800 55.800 57.715 -1.915 RESID 20 (S): CB 66.600 66.600 64.770 1.830 RESID 20 (S): H 8.850 8.850 8.312 0.538 RESID 21 (S): N 117.600 117.600 117.100 0.500 RESID 21 (S): HA 3.880 3.880 4.157 -0.277 RESID 21 (S): C 176.200 176.200 176.574 -0.374 RESID 21 (S): CA 62.300 62.300 61.719 0.581 RESID 21 (S): CB 66.800 66.800 62.876 3.924 RESID 21 (S): H 9.100 9.100 8.766 0.334 RESID 22 (R): N 121.200 121.200 120.663 0.537 RESID 22 (R): HA 3.990 3.990 4.247 -0.257 RESID 22 (R): C 177.900 177.900 177.881 0.019 RESID 22 (R): CA 58.700 58.700 59.245 -0.545 RESID 22 (R): CB 29.600 29.600 29.402 0.198 RESID 22 (R): H 7.990 7.990 8.689 -0.699 RESID 23 (D): N 118.800 118.800 119.077 -0.277 RESID 23 (D): HA 4.390 4.390 4.496 -0.106 RESID 23 (D): C 179.200 179.200 178.958 0.242 RESID 23 (D): CA 57.300 57.300 57.373 -0.073 RESID 23 (D): CB 41.000 41.000 40.582 0.418 RESID 23 (D): H 7.510 7.510 8.415 -0.905 RESID 24 (V): N 119.600 119.600 120.444 -0.844 RESID 24 (V): HA 3.370 3.370 3.997 -0.627 RESID 24 (V): C 177.500 177.500 178.263 -0.763 RESID 24 (V): CA 66.900 66.900 66.634 0.266 RESID 24 (V): CB 31.400 31.400 31.203 0.196 RESID 24 (V): H 7.470 7.470 8.579 -1.109 RESID 25 (E): N 121.300 121.300 120.333 0.967 RESID 25 (E): HA 3.570 3.570 4.021 -0.452 RESID 25 (E): C 178.400 178.400 179.326 -0.926 RESID 25 (E): CA 60.600 60.600 59.732 0.868 RESID 25 (E): CB 29.600 29.600 29.677 -0.077 RESID 25 (E): H 8.610 8.610 8.167 0.443 RESID 26 (N): N 114.900 114.900 117.178 -2.278 RESID 26 (N): HA 4.310 4.310 4.566 -0.256 RESID 26 (N): C 177.400 177.400 177.920 -0.520 RESID 26 (N): CA 55.900 55.900 56.041 -0.141 RESID 26 (N): CB 37.900 37.900 38.680 -0.780 RESID 26 (N): H 8.230 8.230 8.201 0.029 RESID 27 (E): N 118.900 118.900 120.605 -1.705 RESID 27 (E): HA 4.140 4.140 4.104 0.036 RESID 27 (E): C 176.400 176.400 179.296 -2.896 RESID 27 (E): CA 57.400 57.400 59.416 -2.016 RESID 27 (E): CB 29.400 29.400 29.668 -0.268 RESID 27 (E): H 7.380 7.380 8.133 -0.753 RESID 28 (F): N 113.900 113.900 117.971 -4.071 RESID 28 (F): HA 4.550 4.550 4.627 -0.077 RESID 28 (F): C 176.300 176.300 177.290 -0.990 RESID 28 (F): CA 60.000 60.000 61.251 -1.251 RESID 28 (F): CB 40.800 40.800 39.594 1.206 RESID 28 (F): H 7.690 7.690 8.126 -0.436 RESID 29 (R): N 121.500 121.500 120.207 1.293 RESID 29 (R): HA 4.410 4.410 4.395 0.015 RESID 29 (R): C 177.100 177.100 177.721 -0.621 RESID 29 (R): CA 58.200 58.200 58.373 -0.173 RESID 29 (R): CB 29.300 29.300 30.007 -0.707 RESID 29 (R): H 8.170 8.170 8.024 0.146 RESID 30 (K): N 117.200 117.200 119.718 -2.518 RESID 30 (K): HA 3.830 3.830 3.993 -0.163 RESID 30 (K): C 177.100 177.100 177.386 -0.286 RESID 30 (K): CA 57.800 57.800 58.120 -0.320 RESID 30 (K): CB 31.100 31.100 31.754 -0.654 RESID 30 (K): H 7.630 7.630 7.819 -0.189 RESID 31 (Y): N 117.300 117.300 116.764 0.536 RESID 31 (Y): HA 4.150 4.150 4.441 -0.291 RESID 31 (Y): C 174.400 174.400 176.049 -1.649 RESID 31 (Y): CA 59.900 59.900 59.331 0.570 RESID 31 (Y): CB 37.900 37.900 39.757 -1.857 RESID 31 (Y): H 7.400 7.400 7.260 0.140 RESID 32 (G): N 104.200 104.200 104.032 0.168 RESID 32 (G): C 177.000 177.000 172.019 4.981 RESID 32 (G): CA 44.500 44.500 43.625 0.875 RESID 32 (G): H 7.260 7.260 7.507 -0.247 RESID 33 (N): N 115.300 115.300 121.600 -6.300 RESID 33 (N): HA 4.440 4.440 4.452 -0.012 RESID 33 (N): C 175.500 175.500 174.702 0.798 RESID 33 (N): CA 54.300 54.300 53.963 0.337 RESID 33 (N): CB 38.400 38.400 38.741 -0.341 RESID 33 (N): H 8.410 8.410 8.580 -0.170 RESID 34 (I): N 126.800 126.800 124.218 2.582 RESID 34 (I): HA 3.790 3.790 4.507 -0.717 RESID 34 (I): C 175.600 175.600 175.143 0.457 RESID 34 (I): CA 61.300 61.300 61.640 -0.340 RESID 34 (I): CB 40.000 40.000 38.201 1.799 RESID 34 (I): H 8.100 8.100 8.282 -0.182 RESID 35 (L): N 127.400 127.400 130.184 -2.784 RESID 35 (L): HA 4.160 4.160 4.582 -0.422 RESID 35 (L): C 177.200 177.200 176.970 0.230 RESID 35 (L): CA 55.500 55.500 55.738 -0.238 RESID 35 (L): CB 42.700 42.700 43.147 -0.447 RESID 35 (L): H 8.760 8.760 8.829 -0.069 RESID 36 (K): N 116.900 116.900 119.232 -2.332 RESID 36 (K): HA 4.240 4.240 4.558 -0.318 RESID 36 (K): C 173.600 173.600 173.990 -0.390 RESID 36 (K): CA 55.900 55.900 55.382 0.518 RESID 36 (K): CB 36.600 36.600 35.267 1.333 RESID 36 (K): H 7.100 7.100 7.809 -0.709 RESID 37 (C): N 125.300 125.300 124.620 0.680 RESID 37 (C): HA 4.700 4.700 5.014 -0.314 RESID 37 (C): C 171.600 171.600 173.685 -2.085 RESID 37 (C): CA 57.900 57.900 58.199 -0.299 RESID 37 (C): CB 27.100 27.100 29.757 -2.657 RESID 37 (C): H 8.630 8.630 8.825 -0.195 RESID 38 (D): N 128.200 128.200 127.428 0.772 RESID 38 (D): HA 4.950 4.950 4.953 -0.003 RESID 38 (D): C 174.300 174.300 173.919 0.381 RESID 38 (D): CA 53.200 53.200 53.337 -0.138 RESID 38 (D): CB 44.300 44.300 44.997 -0.697 RESID 38 (D): H 8.420 8.420 9.009 -0.589 RESID 39 (V): N 123.600 123.600 124.942 -1.342 RESID 39 (V): HA 4.300 4.300 4.562 -0.262 RESID 39 (V): C 175.000 175.000 174.323 0.677 RESID 39 (V): CA 61.700 61.700 60.489 1.211 RESID 39 (V): CB 33.100 33.100 33.826 -0.726 RESID 39 (V): H 8.420 8.420 8.563 -0.143 RESID 40 (K): N 128.900 128.900 128.538 0.362 RESID 40 (K): HA 4.320 4.320 4.838 -0.518 RESID 40 (K): C 173.700 173.700 174.577 -0.877 RESID 40 (K): CA 53.900 53.900 54.285 -0.384 RESID 40 (K): CB 35.500 35.500 35.779 -0.279 RESID 40 (K): H 8.650 8.650 8.599 0.051 RESID 41 (K): N 117.800 117.800 121.648 -3.848 RESID 41 (K): HA 4.980 4.980 4.795 0.185 RESID 41 (K): C 177.800 177.800 175.676 2.124 RESID 41 (K): CA 54.600 54.600 54.246 0.354 RESID 41 (K): CB 35.000 35.000 34.707 0.293 RESID 41 (K): H 7.920 7.920 8.381 -0.461 RESID 42 (T): N 113.000 113.000 115.271 -2.271 RESID 42 (T): HA 4.680 4.680 4.730 -0.050 RESID 42 (T): C 176.900 176.900 176.285 0.615 RESID 42 (T): CA 60.200 60.200 60.278 -0.078 RESID 42 (T): CB 71.600 71.600 69.979 1.621 RESID 42 (T): H 8.640 8.640 8.182 0.458 RESID 43 (V): N 120.000 120.000 122.496 -2.496 RESID 43 (V): HA 3.920 3.920 4.254 -0.334 RESID 43 (V): C 177.000 177.000 176.469 0.531 RESID 43 (V): CA 64.700 64.700 64.256 0.444 RESID 43 (V): CB 31.800 31.800 31.665 0.136 RESID 43 (V): H 8.680 8.680 8.525 0.155 RESID 44 (S): N 113.500 113.500 116.710 -3.210 RESID 44 (S): HA 4.360 4.360 4.453 -0.093 RESID 44 (S): C 174.800 174.800 175.275 -0.475 RESID 44 (S): CA 58.400 58.400 58.575 -0.175 RESID 44 (S): CB 63.500 63.500 63.709 -0.209 RESID 44 (S): H 7.850 7.850 8.012 -0.162 RESID 45 (G): N 110.200 110.200 108.607 1.593 RESID 45 (G): C 173.500 173.500 173.562 -0.062 RESID 45 (G): CA 45.300 45.300 44.779 0.521 RESID 45 (G): H 7.810 7.810 7.599 0.211 RESID 46 (A): N 123.700 123.700 122.381 1.319 RESID 46 (A): HA 4.390 4.390 4.439 -0.049 RESID 46 (A): C 176.100 176.100 175.280 0.820 RESID 46 (A): CA 51.900 51.900 51.171 0.729 RESID 46 (A): CB 19.800 19.800 20.198 -0.398 RESID 46 (A): H 7.470 7.470 7.760 -0.290 RESID 47 (A): N 123.100 123.100 124.139 -1.039 RESID 47 (A): HA 5.200 5.200 4.471 0.729 RESID 47 (A): C 176.100 176.100 175.443 0.657 RESID 47 (A): CA 50.900 50.900 50.294 0.606 RESID 47 (A): CB 21.900 21.900 21.341 0.559 RESID 47 (A): H 8.350 8.350 8.159 0.191 RESID 48 (F): N 118.300 118.300 117.470 0.830 RESID 48 (F): HA 5.030 5.030 5.609 -0.579 RESID 48 (F): C 171.600 171.600 174.073 -2.473 RESID 48 (F): CA 55.700 55.700 55.733 -0.033 RESID 48 (F): CB 41.200 41.200 43.332 -2.132 RESID 48 (F): H 8.550 8.550 8.591 -0.041 RESID 49 (A): N 120.000 120.000 122.337 -2.337 RESID 49 (A): HA 5.330 5.330 5.076 0.254 RESID 49 (A): C 175.500 175.500 174.747 0.753 RESID 49 (A): CA 49.300 49.300 50.255 -0.955 RESID 49 (A): CB 23.700 23.700 22.353 1.347 RESID 49 (A): H 9.130 9.130 8.994 0.136 RESID 50 (F): N 115.900 115.900 124.349 -8.449 RESID 50 (F): HA 5.600 5.600 5.517 0.083 RESID 50 (F): C 176.000 176.000 173.337 2.663 RESID 50 (F): CA 56.500 56.500 55.592 0.908 RESID 50 (F): CB 42.200 42.200 42.429 -0.229 RESID 50 (F): H 8.100 8.100 9.030 -0.930 RESID 51 (I): N 122.800 122.800 125.818 -3.018 RESID 51 (I): HA 4.450 4.450 4.487 -0.037 RESID 51 (I): C 173.700 173.700 173.991 -0.291 RESID 51 (I): CA 60.200 60.200 59.695 0.505 RESID 51 (I): CB 40.700 40.700 39.849 0.851 RESID 51 (I): H 8.570 8.570 8.338 0.232 RESID 52 (E): N 126.200 126.200 125.269 0.931 RESID 52 (E): HA 4.770 4.770 5.102 -0.332 RESID 52 (E): C 175.300 175.300 175.669 -0.369 RESID 52 (E): CA 54.700 54.700 54.454 0.246 RESID 52 (E): CB 31.500 31.500 31.764 -0.264 RESID 52 (E): H 8.560 8.560 8.707 -0.147 RESID 53 (F): N 125.500 125.500 123.865 1.635 RESID 53 (F): HA 4.800 4.800 5.373 -0.573 RESID 53 (F): C 175.400 175.400 176.948 -1.548 RESID 53 (F): CA 58.200 58.200 54.200 4.000 RESID 53 (F): CB 40.900 40.900 41.533 -0.633 RESID 53 (F): H 8.790 8.790 8.671 0.119 RESID 54 (E): N 120.500 120.500 119.203 1.297 RESID 54 (E): HA 3.930 3.930 4.249 -0.319 RESID 54 (E): C 175.300 175.300 176.018 -0.718 RESID 54 (E): CA 59.100 59.100 57.932 1.168 RESID 54 (E): CB 30.800 30.800 30.431 0.369 RESID 54 (E): H 8.180 8.180 8.407 -0.227 RESID 55 (D): N 117.100 117.100 119.947 -2.847 RESID 55 (D): HA 4.920 4.920 4.867 0.053 RESID 55 (D): C 176.400 176.400 175.408 0.992 RESID 55 (D): CA 52.400 52.400 53.196 -0.796 RESID 55 (D): CB 44.400 44.400 42.773 1.627 RESID 55 (D): H 8.590 8.590 7.985 0.605 RESID 56 (A): N 128.700 128.700 126.449 2.251 RESID 56 (A): HA 3.830 3.830 3.465 0.365 RESID 56 (A): C 179.800 179.800 178.101 1.699 RESID 56 (A): CA 55.200 55.200 54.511 0.688 RESID 56 (A): CB 18.900 18.900 18.792 0.108 RESID 56 (A): H 8.820 8.820 8.471 0.349 RESID 57 (R): N 119.000 119.000 116.519 2.481 RESID 57 (R): HA 3.890 3.890 4.195 -0.305 RESID 57 (R): C 178.000 178.000 176.368 1.632 RESID 57 (R): CA 58.900 58.900 58.208 0.692 RESID 57 (R): CB 29.300 29.300 29.088 0.212 RESID 57 (R): H 8.910 8.910 8.439 0.471 RESID 58 (D): N 120.700 120.700 119.171 1.529 RESID 58 (D): HA 4.090 4.090 4.644 -0.554 RESID 58 (D): C 176.700 176.700 177.925 -1.225 RESID 58 (D): CA 56.500 56.500 57.102 -0.602 RESID 58 (D): CB 39.900 39.900 40.668 -0.768 RESID 58 (D): H 7.090 7.090 8.405 -1.315 RESID 59 (A): N 119.600 119.600 122.501 -2.901 RESID 59 (A): HA 3.080 3.080 4.357 -1.277 RESID 59 (A): C 178.100 178.100 178.822 -0.722 RESID 59 (A): CA 54.300 54.300 54.673 -0.373 RESID 59 (A): CB 18.400 18.400 18.797 -0.397 RESID 59 (A): H 6.520 6.520 8.084 -1.564 RESID 60 (A): N 117.700 117.700 120.727 -3.027 RESID 60 (A): HA 3.830 3.830 4.104 -0.274 RESID 60 (A): C 180.900 180.900 179.263 1.637 RESID 60 (A): CA 54.900 54.900 55.112 -0.212 RESID 60 (A): CB 17.700 17.700 18.483 -0.783 RESID 60 (A): H 7.410 7.410 7.936 -0.526 RESID 61 (D): N 119.900 119.900 119.670 0.230 RESID 61 (D): HA 4.210 4.210 4.390 -0.180 RESID 61 (D): C 176.700 176.700 177.957 -1.257 RESID 61 (D): CA 57.100 57.100 58.297 -1.197 RESID 61 (D): CB 40.100 40.100 40.488 -0.388 RESID 61 (D): H 7.610 7.610 7.895 -0.285 RESID 62 (A): N 122.100 122.100 122.506 -0.406 RESID 62 (A): HA 2.420 2.420 3.451 -1.031 RESID 62 (A): C 179.300 179.300 179.394 -0.094 RESID 62 (A): CA 54.600 54.600 54.361 0.239 RESID 62 (A): CB 19.100 19.100 17.826 1.274 RESID 62 (A): H 7.470 7.470 7.138 0.332 RESID 63 (I): N 116.900 116.900 117.837 -0.937 RESID 63 (I): HA 3.240 3.240 3.857 -0.617 RESID 63 (I): C 177.800 177.800 176.938 0.862 RESID 63 (I): CA 65.600 65.600 63.356 2.244 RESID 63 (I): CB 38.900 38.900 37.842 1.058 RESID 63 (I): H 7.620 7.620 8.073 -0.453 RESID 64 (K): N 117.500 117.500 118.536 -1.036 RESID 64 (K): HA 3.900 3.900 4.157 -0.257 RESID 64 (K): C 178.900 178.900 177.936 0.964 RESID 64 (K): CA 58.800 58.800 57.962 0.838 RESID 64 (K): CB 32.600 32.600 32.262 0.338 RESID 64 (K): H 7.510 7.510 7.859 -0.349 RESID 65 (E): N 113.700 113.700 117.123 -3.423 RESID 65 (E): HA 4.160 4.160 4.263 -0.103 RESID 65 (E): C 178.300 178.300 177.439 0.861 RESID 65 (E): CA 58.300 58.300 57.770 0.530 RESID 65 (E): CB 30.700 30.700 29.927 0.773 RESID 65 (E): H 7.900 7.900 8.028 -0.128 RESID 66 (K): N 114.500 114.500 118.185 -3.685 RESID 66 (K): HA 4.470 4.470 4.516 -0.046 RESID 66 (K): C 177.500 177.500 176.178 1.322 RESID 66 (K): CA 54.400 54.400 55.149 -0.749 RESID 66 (K): CB 33.000 33.000 32.231 0.769 RESID 66 (K): H 8.060 8.060 7.687 0.373 RESID 67 (D): N 118.800 118.800 119.409 -0.609 RESID 67 (D): HA 4.220 4.220 4.452 -0.232 RESID 67 (D): C 177.700 177.700 177.432 0.268 RESID 67 (D): CA 58.400 58.400 55.776 2.624 RESID 67 (D): CB 41.400 41.400 41.263 0.137 RESID 67 (D): H 7.750 7.750 7.273 0.477 RESID 68 (G): N 115.800 115.800 110.827 4.973 RESID 68 (G): C 173.800 173.800 174.717 -0.917 RESID 68 (G): CA 45.900 45.900 44.573 1.327 RESID 68 (G): H 8.510 8.510 8.588 -0.078 RESID 69 (C): N 119.200 119.200 122.421 -3.221 RESID 69 (C): HA 4.160 4.160 4.946 -0.786 RESID 69 (C): C 172.600 172.600 174.454 -1.854 RESID 69 (C): CA 58.000 58.000 59.211 -1.211 RESID 69 (C): CB 28.700 28.700 28.536 0.164 RESID 69 (C): H 7.890 7.890 8.153 -0.263 RESID 70 (D): N 122.300 122.300 128.604 -6.304 RESID 70 (D): HA 4.830 4.830 4.977 -0.147 RESID 70 (D): C 176.400 176.400 174.167 2.233 RESID 70 (D): CA 54.700 54.700 53.722 0.978 RESID 70 (D): CB 42.700 42.700 44.614 -1.914 RESID 70 (D): H 8.400 8.400 8.303 0.097 RESID 71 (F): N 127.800 127.800 122.534 5.266 RESID 71 (F): HA 4.600 4.600 4.717 -0.117 RESID 71 (F): C 173.600 173.600 174.748 -1.148 RESID 71 (F): CA 56.800 56.800 57.750 -0.950 RESID 71 (F): CB 40.700 40.700 41.647 -0.947 RESID 71 (F): H 9.430 9.430 8.432 0.998 RESID 72 (E): N 123.600 123.600 125.486 -1.886 RESID 72 (E): HA 3.540 3.540 3.715 -0.175 RESID 72 (E): C 175.500 175.500 175.393 0.107 RESID 72 (E): CA 56.700 56.700 56.257 0.443 RESID 72 (E): CB 27.300 27.300 28.299 -0.999 RESID 72 (E): H 8.930 8.930 8.368 0.562 RESID 73 (G): N 105.100 105.100 105.909 -0.809 RESID 73 (G): C 174.100 174.100 173.909 0.191 RESID 73 (G): CA 45.600 45.600 45.133 0.467 RESID 73 (G): H 8.340 8.340 8.427 -0.087 RESID 74 (N): N 121.000 121.000 119.053 1.947 RESID 74 (N): HA 4.760 4.760 4.802 -0.042 RESID 74 (N): C 174.000 174.000 173.988 0.012 RESID 74 (N): CA 50.900 50.900 52.064 -1.164 RESID 74 (N): CB 39.700 39.700 40.347 -0.647 RESID 74 (N): H 7.740 7.740 8.041 -0.301 RESID 75 (K): N 121.300 121.300 124.854 -3.554 RESID 75 (K): HA 4.470 4.470 4.428 0.042 RESID 75 (K): C 176.900 176.900 175.546 1.354 RESID 75 (K): CA 55.300 55.300 56.117 -0.817 RESID 75 (K): CB 31.900 31.900 32.055 -0.155 RESID 75 (K): H 8.410 8.410 8.668 -0.258 RESID 76 (L): N 127.500 127.500 125.893 1.607 RESID 76 (L): HA 4.430 4.430 4.562 -0.132 RESID 76 (L): C 177.600 177.600 173.917 3.683 RESID 76 (L): CA 55.300 55.300 55.060 0.240 RESID 76 (L): CB 43.100 43.100 44.436 -1.336 RESID 76 (L): H 8.950 8.950 8.891 0.059 RESID 77 (R): N 122.600 122.600 122.950 -0.350 RESID 77 (R): HA 4.900 4.900 4.713 0.186 RESID 77 (R): C 174.700 174.700 174.168 0.532 RESID 77 (R): CA 54.000 54.000 54.325 -0.325 RESID 77 (R): CB 32.300 32.300 30.602 1.698 RESID 77 (R): H 7.530 7.530 8.506 -0.976 RESID 78 (V): N 127.400 127.400 126.698 0.702 RESID 78 (V): HA 5.280 5.280 4.426 0.854 RESID 78 (V): C 174.200 174.200 174.108 0.092 RESID 78 (V): CA 61.200 61.200 61.596 -0.396 RESID 78 (V): CB 33.400 33.400 33.553 -0.153 RESID 78 (V): H 9.530 9.530 8.477 1.053 RESID 79 (E): N 121.500 121.500 126.033 -4.533 RESID 79 (E): HA 4.710 4.710 4.654 0.056 RESID 79 (E): C 174.600 174.600 173.978 0.622 RESID 79 (E): CA 53.900 53.900 54.461 -0.561 RESID 79 (E): CB 34.400 34.400 34.328 0.072 RESID 79 (E): H 8.960 8.960 8.754 0.206 RESID 80 (V): N 120.800 120.800 121.439 -0.639 RESID 80 (V): HA 4.370 4.370 4.211 0.159 RESID 80 (V): CA 61.000 61.000 59.072 1.928 RESID 80 (V): CB 32.100 32.100 31.102 0.998 RESID 80 (V): H 8.390 8.390 8.385 0.005 RESID 81 (P): HA 4.260 4.260 4.564 -0.304 RESID 81 (P): C 176.100 176.100 176.342 -0.242 RESID 81 (P): CA 63.100 63.100 63.379 -0.279 RESID 81 (P): CB 32.100 32.100 31.779 0.321 RESID 82 (F): N 121.100 121.100 115.432 5.668 RESID 82 (F): HA 4.290 4.290 4.520 -0.230 RESID 82 (F): C 175.300 175.300 175.690 -0.390 RESID 82 (F): CA 58.100 58.100 55.453 2.647 RESID 82 (F): CB 39.400 39.400 38.698 0.702 RESID 82 (F): H 8.100 8.100 7.467 0.633 RESID 83 (N): N 120.500 120.500 117.525 2.975 RESID 83 (N): HA 4.440 4.440 4.198 0.242 RESID 83 (N): C 174.100 174.100 174.299 -0.199 RESID 83 (N): CA 52.700 52.700 55.474 -2.774 RESID 83 (N): CB 38.700 38.700 37.812 0.888 RESID 83 (N): H 8.070 8.070 7.996 0.074 RESID 84 (A): N 124.200 124.200 119.677 4.523 RESID 84 (A): HA 4.080 4.080 4.805 -0.725 RESID 84 (A): C 177.100 177.100 175.571 1.529 RESID 84 (A): CA 52.400 52.400 51.535 0.865 RESID 84 (A): CB 19.100 19.100 21.452 -2.352 RESID 84 (A): H 7.940 7.940 7.968 -0.028 RESID 85 (R): N 119.900 119.900 121.117 -1.217 RESID 85 (R): HA 4.150 4.150 4.380 -0.230 RESID 85 (R): C 175.200 175.200 176.281 -1.081 RESID 85 (R): CA 56.000 56.000 55.491 0.509 RESID 85 (R): CB 30.800 30.800 30.345 0.455 RESID 85 (R): H 8.010 8.010 8.532 -0.522 N HA C CA CB H RESID 1 (M): -0.572 -0.175 1.010 0.516 -3.651 0.030 RESID 2 (V): 4.029 -0.246 0.311 0.022 0.787 -0.319 RESID 3 (I): 3.140 -0.209 0.308 -0.481 1.628 0.378 RESID 4 (R): -0.319 -0.237 1.502 0.249 -2.063 0.031 RESID 5 (E): 0.894 -0.561 0.934 0.461 -0.734 -0.225 RESID 6 (S): -1.378 -0.261 1.848 0.565 -0.365 -0.127 RESID 7 (V): -3.531 -0.120 0.057 0.851 0.282 -0.400 RESID 8 (S): -4.090 -0.416 -0.995 0.534 -0.223 0.029 RESID 9 (R): 1.382 0.347 0.231 -0.620 -0.559 -1.072 RESID 10 (I): -3.594 0.822 -0.836 -1.390 -0.589 0.895 RESID 11 (Y): -5.038 -0.194 -0.435 -0.326 -0.525 0.122 RESID 12 (V): -2.982 -0.357 0.260 0.192 -1.331 -0.151 RESID 13 (G): -2.701 ----- 0.040 -0.466 ----- 0.884 RESID 14 (N): -1.933 0.018 0.792 -0.904 0.238 0.271 RESID 15 (L): 0.728 0.134 ----- 2.522 -0.302 -0.048 RESID 16 (P): ----- -0.592 -5.342 0.191 -0.625 ----- RESID 17 (S): -1.910 0.204 0.317 -1.326 1.569 -0.177 RESID 18 (H): 0.304 -0.090 0.414 0.501 -2.028 0.447 RESID 19 (V): -3.409 0.149 -1.644 -0.800 0.450 -1.388 RESID 20 (S): -4.039 0.091 0.667 -1.915 1.830 0.538 RESID 21 (S): 0.500 -0.277 -0.374 0.581 3.924 0.334 RESID 22 (R): 0.537 -0.257 0.019 -0.545 0.198 -0.699 RESID 23 (D): -0.277 -0.106 0.242 -0.073 0.418 -0.905 RESID 24 (V): -0.844 -0.627 -0.763 0.266 0.196 -1.109 RESID 25 (E): 0.967 -0.452 -0.926 0.868 -0.077 0.443 RESID 26 (N): -2.278 -0.256 -0.520 -0.141 -0.780 0.029 RESID 27 (E): -1.705 0.036 -2.896 -2.016 -0.268 -0.753 RESID 28 (F): -4.071 -0.077 -0.990 -1.251 1.206 -0.436 RESID 29 (R): 1.293 0.015 -0.621 -0.173 -0.707 0.146 RESID 30 (K): -2.518 -0.163 -0.286 -0.320 -0.654 -0.189 RESID 31 (Y): 0.536 -0.291 -1.649 0.570 -1.857 0.140 RESID 32 (G): 0.168 ----- 4.981 0.875 ----- -0.247 RESID 33 (N): -6.300 -0.012 0.798 0.337 -0.341 -0.170 RESID 34 (I): 2.582 -0.717 0.457 -0.340 1.799 -0.182 RESID 35 (L): -2.784 -0.422 0.230 -0.238 -0.447 -0.069 RESID 36 (K): -2.332 -0.318 -0.390 0.518 1.333 -0.709 RESID 37 (C): 0.680 -0.314 -2.085 -0.299 -2.657 -0.195 RESID 38 (D): 0.772 -0.003 0.381 -0.138 -0.697 -0.589 RESID 39 (V): -1.342 -0.262 0.677 1.211 -0.726 -0.143 RESID 40 (K): 0.362 -0.518 -0.877 -0.384 -0.279 0.051 RESID 41 (K): -3.848 0.185 2.124 0.354 0.293 -0.461 RESID 42 (T): -2.271 -0.050 0.615 -0.078 1.621 0.458 RESID 43 (V): -2.496 -0.334 0.531 0.444 0.136 0.155 RESID 44 (S): -3.210 -0.093 -0.475 -0.175 -0.209 -0.162 RESID 45 (G): 1.593 ----- -0.062 0.521 ----- 0.211 RESID 46 (A): 1.319 -0.049 0.820 0.729 -0.398 -0.290 RESID 47 (A): -1.039 0.729 0.657 0.606 0.559 0.191 RESID 48 (F): 0.830 -0.579 -2.473 -0.033 -2.132 -0.041 RESID 49 (A): -2.337 0.254 0.753 -0.955 1.347 0.136 RESID 50 (F): -8.449 0.083 2.663 0.908 -0.229 -0.930 RESID 51 (I): -3.018 -0.037 -0.291 0.505 0.851 0.232 RESID 52 (E): 0.931 -0.332 -0.369 0.246 -0.264 -0.147 RESID 53 (F): 1.635 -0.573 -1.548 4.000 -0.633 0.119 RESID 54 (E): 1.297 -0.319 -0.718 1.168 0.369 -0.227 RESID 55 (D): -2.847 0.053 0.992 -0.796 1.627 0.605 RESID 56 (A): 2.251 0.365 1.699 0.688 0.108 0.349 RESID 57 (R): 2.481 -0.305 1.632 0.692 0.212 0.471 RESID 58 (D): 1.529 -0.554 -1.225 -0.602 -0.768 -1.315 RESID 59 (A): -2.901 -1.277 -0.722 -0.373 -0.397 -1.564 RESID 60 (A): -3.027 -0.274 1.637 -0.212 -0.783 -0.526 RESID 61 (D): 0.230 -0.180 -1.257 -1.197 -0.388 -0.285 RESID 62 (A): -0.406 -1.031 -0.094 0.239 1.274 0.332 RESID 63 (I): -0.937 -0.617 0.862 2.244 1.058 -0.453 RESID 64 (K): -1.036 -0.257 0.964 0.838 0.338 -0.349 RESID 65 (E): -3.423 -0.103 0.861 0.530 0.773 -0.128 RESID 66 (K): -3.685 -0.046 1.322 -0.749 0.769 0.373 RESID 67 (D): -0.609 -0.232 0.268 2.624 0.137 0.477 RESID 68 (G): 4.973 ----- -0.917 1.327 ----- -0.078 RESID 69 (C): -3.221 -0.786 -1.854 -1.211 0.164 -0.263 RESID 70 (D): -6.304 -0.147 2.233 0.978 -1.914 0.097 RESID 71 (F): 5.266 -0.117 -1.148 -0.950 -0.947 0.998 RESID 72 (E): -1.886 -0.175 0.107 0.443 -0.999 0.562 RESID 73 (G): -0.809 ----- 0.191 0.467 ----- -0.087 RESID 74 (N): 1.947 -0.042 0.012 -1.164 -0.647 -0.301 RESID 75 (K): -3.554 0.042 1.354 -0.817 -0.155 -0.258 RESID 76 (L): 1.607 -0.132 3.683 0.240 -1.336 0.059 RESID 77 (R): -0.350 0.186 0.532 -0.325 1.698 -0.976 RESID 78 (V): 0.702 0.854 0.092 -0.396 -0.153 1.053 RESID 79 (E): -4.533 0.056 0.622 -0.561 0.072 0.206 RESID 80 (V): -0.639 0.159 ----- 1.928 0.998 0.005 RESID 81 (P): ----- -0.304 -0.242 -0.279 0.321 ----- RESID 82 (F): 5.668 -0.230 -0.390 2.647 0.702 0.633 RESID 83 (N): 2.975 0.242 -0.199 -2.774 0.888 0.074 RESID 84 (A): 4.523 -0.725 1.529 0.865 -2.352 -0.028 RESID 85 (R): -1.217 -0.230 -1.081 0.509 0.455 -0.522 DATA CS_STAT_INFO N RMS: 2.819 ppm Count: 83 Average Difference: 0.812 +/- 2.716 ppm DATA CS_STAT_INFO HA RMS: 0.421 ppm Count: 91 Average Difference: 0.153 +/- 0.394 ppm DATA CS_STAT_INFO C RMS: 1.378 ppm Count: 84 Average Difference: -0.107 +/- 1.382 ppm DATA CS_STAT_INFO CA RMS: 1.053 ppm Count: 86 Average Difference: -0.115 +/- 1.053 ppm DATA CS_STAT_INFO CB RMS: 1.161 ppm Count: 81 Average Difference: 0.064 +/- 1.166 ppm DATA CS_STAT_INFO HN RMS: 0.521 ppm Count: 83 Average Difference: 0.086 +/- 0.517 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 0 (H): HA 4.590 4.590 4.735 -0.145 RESID 0 (H): C 174.000 174.000 173.201 0.799 RESID 0 (H): CA 55.300 55.300 56.985 -1.685 RESID 0 (H): CB 29.300 29.300 32.678 -3.377 RESID 1 (M): N 122.300 122.300 115.926 6.374 RESID 1 (M): HA 4.340 4.340 4.171 0.169 RESID 1 (M): C 175.600 175.600 174.332 1.268 RESID 1 (M): CA 55.600 55.600 56.083 -0.483 RESID 1 (M): CB 32.800 32.800 32.563 0.237 RESID 1 (M): H 8.320 8.320 7.972 0.348 RESID 2 (V): N 123.700 123.700 119.317 4.383 RESID 2 (V): HA 3.960 3.960 4.569 -0.609 RESID 2 (V): C 175.600 175.600 174.605 0.995 RESID 2 (V): CA 62.300 62.300 61.885 0.415 RESID 2 (V): CB 32.800 32.800 33.642 -0.842 RESID 2 (V): H 8.220 8.220 8.134 0.086 RESID 3 (I): N 125.800 125.800 122.929 2.871 RESID 3 (I): HA 4.050 4.050 4.675 -0.625 RESID 3 (I): C 175.800 175.800 174.818 0.982 RESID 3 (I): CA 60.700 60.700 60.541 0.159 RESID 3 (I): CB 38.300 38.300 41.087 -2.787 RESID 3 (I): H 8.250 8.250 8.443 -0.193 RESID 4 (R): N 126.200 126.200 124.619 1.581 RESID 4 (R): HA 4.180 4.180 4.580 -0.400 RESID 4 (R): C 175.900 175.900 175.565 0.335 RESID 4 (R): CA 56.000 56.000 56.320 -0.320 RESID 4 (R): CB 30.700 30.700 30.981 -0.281 RESID 4 (R): H 8.380 8.380 8.462 -0.082 RESID 5 (E): N 122.400 122.400 119.444 2.956 RESID 5 (E): HA 4.140 4.140 4.428 -0.288 RESID 5 (E): C 176.100 176.100 175.041 1.059 RESID 5 (E): CA 56.600 56.600 56.228 0.371 RESID 5 (E): CB 30.300 30.300 30.243 0.057 RESID 5 (E): H 8.410 8.410 8.034 0.376 RESID 6 (S): N 116.900 116.900 114.459 2.441 RESID 6 (S): HA 4.350 4.350 4.619 -0.269 RESID 6 (S): C 174.300 174.300 173.347 0.953 RESID 6 (S): CA 58.200 58.200 57.212 0.988 RESID 6 (S): CB 63.800 63.800 64.387 -0.587 RESID 6 (S): H 8.350 8.350 7.855 0.495 RESID 7 (V): N 119.700 119.700 123.328 -3.628 RESID 7 (V): HA 4.300 4.300 4.391 -0.091 RESID 7 (V): C 175.500 175.500 175.140 0.360 RESID 7 (V): CA 61.700 61.700 61.687 0.013 RESID 7 (V): CB 32.800 32.800 31.794 1.006 RESID 7 (V): H 7.960 7.960 8.369 -0.409 RESID 8 (S): N 117.700 117.700 123.615 -5.915 RESID 8 (S): HA 4.240 4.240 4.779 -0.539 RESID 8 (S): C 172.500 172.500 173.916 -1.416 RESID 8 (S): CA 58.500 58.500 58.619 -0.119 RESID 8 (S): CB 63.600 63.600 64.046 -0.446 RESID 8 (S): H 8.470 8.470 8.575 -0.105 RESID 9 (R): N 123.200 123.200 123.696 -0.496 RESID 9 (R): HA 5.500 5.500 4.932 0.568 RESID 9 (R): C 175.000 175.000 175.086 -0.086 RESID 9 (R): CA 54.300 54.300 54.674 -0.374 RESID 9 (R): CB 33.400 33.400 34.253 -0.853 RESID 9 (R): H 7.500 7.500 8.411 -0.911 RESID 10 (I): N 114.600 114.600 119.421 -4.821 RESID 10 (I): HA 4.900 4.900 3.948 0.952 RESID 10 (I): C 173.000 173.000 174.080 -1.080 RESID 10 (I): CA 59.000 59.000 60.048 -1.048 RESID 10 (I): CB 40.900 40.900 41.077 -0.177 RESID 10 (I): H 8.910 8.910 8.258 0.652 RESID 11 (Y): N 123.600 123.600 127.934 -4.334 RESID 11 (Y): HA 4.940 4.940 5.160 -0.220 RESID 11 (Y): C 173.000 173.000 173.884 -0.884 RESID 11 (Y): CA 55.900 55.900 56.341 -0.441 RESID 11 (Y): CB 40.900 40.900 40.397 0.503 RESID 11 (Y): H 9.000 9.000 8.644 0.356 RESID 12 (V): N 126.400 126.400 123.632 2.768 RESID 12 (V): HA 4.560 4.560 5.210 -0.650 RESID 12 (V): C 174.100 174.100 174.281 -0.181 RESID 12 (V): CA 60.200 60.200 59.893 0.307 RESID 12 (V): CB 33.400 33.400 33.066 0.334 RESID 12 (V): H 8.390 8.390 8.606 -0.216 RESID 13 (G): N 112.700 112.700 112.743 -0.043 RESID 13 (G): C 173.100 173.100 173.141 -0.041 RESID 13 (G): CA 43.300 43.300 43.610 -0.310 RESID 13 (G): H 9.570 9.570 8.899 0.671 RESID 14 (N): N 114.100 114.100 115.442 -1.342 RESID 14 (N): HA 4.270 4.270 4.134 0.136 RESID 14 (N): C 175.800 175.800 175.138 0.662 RESID 14 (N): CA 53.600 53.600 54.714 -1.113 RESID 14 (N): CB 37.700 37.700 37.599 0.101 RESID 14 (N): H 8.730 8.730 8.303 0.427 RESID 15 (L): N 116.000 116.000 114.686 1.314 RESID 15 (L): HA 4.990 4.990 4.836 0.154 RESID 15 (L): CA 55.600 55.600 52.263 3.337 RESID 15 (L): CB 41.600 41.600 42.231 -0.631 RESID 15 (L): H 7.240 7.240 7.562 -0.322 RESID 16 (P): HA 4.070 4.070 4.460 -0.390 RESID 16 (P): C 171.500 171.500 177.466 -5.966 RESID 16 (P): CA 62.500 62.500 63.108 -0.608 RESID 16 (P): CB 32.000 32.000 32.135 -0.135 RESID 17 (S): N 115.200 115.200 116.746 -1.546 RESID 17 (S): HA 4.310 4.310 4.076 0.234 RESID 17 (S): C 174.200 174.200 173.671 0.529 RESID 17 (S): CA 58.200 58.200 59.026 -0.826 RESID 17 (S): CB 63.900 63.900 62.692 1.208 RESID 17 (S): H 8.400 8.400 8.997 -0.597 RESID 18 (H): N 120.600 120.600 120.097 0.503 RESID 18 (H): HA 4.550 4.550 4.284 0.266 RESID 18 (H): C 175.100 175.100 173.418 1.682 RESID 18 (H): CA 55.500 55.500 56.364 -0.864 RESID 18 (H): CB 29.300 29.300 30.456 -1.157 RESID 18 (H): H 8.510 8.510 7.808 0.702 RESID 19 (V): N 116.400 116.400 120.680 -4.280 RESID 19 (V): HA 4.260 4.260 4.103 0.157 RESID 19 (V): C 174.000 174.000 174.485 -0.485 RESID 19 (V): CA 61.900 61.900 62.640 -0.740 RESID 19 (V): CB 32.600 32.600 31.998 0.601 RESID 19 (V): H 6.830 6.830 8.212 -1.382 RESID 20 (S): N 119.000 119.000 122.237 -3.237 RESID 20 (S): HA 4.710 4.710 4.408 0.302 RESID 20 (S): C 175.900 175.900 175.742 0.158 RESID 20 (S): CA 55.800 55.800 57.524 -1.724 RESID 20 (S): CB 66.600 66.600 64.677 1.923 RESID 20 (S): H 8.850 8.850 8.039 0.811 RESID 21 (S): N 117.600 117.600 118.786 -1.186 RESID 21 (S): HA 3.880 3.880 4.114 -0.234 RESID 21 (S): C 176.200 176.200 176.601 -0.401 RESID 21 (S): CA 62.300 62.300 62.571 -0.271 RESID 21 (S): CB 66.800 66.800 62.851 3.949 RESID 21 (S): H 9.100 9.100 8.739 0.361 RESID 22 (R): N 121.200 121.200 121.249 -0.049 RESID 22 (R): HA 3.990 3.990 4.095 -0.105 RESID 22 (R): C 177.900 177.900 177.673 0.227 RESID 22 (R): CA 58.700 58.700 59.441 -0.741 RESID 22 (R): CB 29.600 29.600 29.607 -0.007 RESID 22 (R): H 7.990 7.990 8.608 -0.618 RESID 23 (D): N 118.800 118.800 119.275 -0.475 RESID 23 (D): HA 4.390 4.390 4.459 -0.069 RESID 23 (D): C 179.200 179.200 178.751 0.449 RESID 23 (D): CA 57.300 57.300 57.456 -0.156 RESID 23 (D): CB 41.000 41.000 40.545 0.455 RESID 23 (D): H 7.510 7.510 8.315 -0.805 RESID 24 (V): N 119.600 119.600 120.278 -0.678 RESID 24 (V): HA 3.370 3.370 3.945 -0.575 RESID 24 (V): C 177.500 177.500 177.736 -0.236 RESID 24 (V): CA 66.900 66.900 66.003 0.897 RESID 24 (V): CB 31.400 31.400 31.800 -0.400 RESID 24 (V): H 7.470 7.470 8.351 -0.881 RESID 25 (E): N 121.300 121.300 120.755 0.545 RESID 25 (E): HA 3.570 3.570 4.049 -0.479 RESID 25 (E): C 178.400 178.400 178.918 -0.518 RESID 25 (E): CA 60.600 60.600 60.071 0.529 RESID 25 (E): CB 29.600 29.600 29.485 0.115 RESID 25 (E): H 8.610 8.610 8.249 0.361 RESID 26 (N): N 114.900 114.900 117.477 -2.577 RESID 26 (N): HA 4.310 4.310 4.534 -0.224 RESID 26 (N): C 177.400 177.400 177.839 -0.439 RESID 26 (N): CA 55.900 55.900 56.452 -0.552 RESID 26 (N): CB 37.900 37.900 38.882 -0.982 RESID 26 (N): H 8.230 8.230 8.159 0.071 RESID 27 (E): N 118.900 118.900 120.473 -1.573 RESID 27 (E): HA 4.140 4.140 4.175 -0.035 RESID 27 (E): C 176.400 176.400 179.388 -2.988 RESID 27 (E): CA 57.400 57.400 59.302 -1.902 RESID 27 (E): CB 29.400 29.400 29.730 -0.330 RESID 27 (E): H 7.380 7.380 8.224 -0.844 RESID 28 (F): N 113.900 113.900 118.210 -4.310 RESID 28 (F): HA 4.550 4.550 4.720 -0.170 RESID 28 (F): C 176.300 176.300 177.603 -1.303 RESID 28 (F): CA 60.000 60.000 61.334 -1.334 RESID 28 (F): CB 40.800 40.800 39.823 0.977 RESID 28 (F): H 7.690 7.690 8.060 -0.370 RESID 29 (R): N 121.500 121.500 120.169 1.331 RESID 29 (R): HA 4.410 4.410 4.633 -0.223 RESID 29 (R): C 177.100 177.100 177.738 -0.638 RESID 29 (R): CA 58.200 58.200 58.264 -0.063 RESID 29 (R): CB 29.300 29.300 30.050 -0.751 RESID 29 (R): H 8.170 8.170 8.194 -0.024 RESID 30 (K): N 117.200 117.200 119.528 -2.328 RESID 30 (K): HA 3.830 3.830 4.045 -0.215 RESID 30 (K): C 177.100 177.100 177.260 -0.160 RESID 30 (K): CA 57.800 57.800 58.245 -0.445 RESID 30 (K): CB 31.100 31.100 31.882 -0.782 RESID 30 (K): H 7.630 7.630 8.105 -0.475 RESID 31 (Y): N 117.300 117.300 116.986 0.314 RESID 31 (Y): HA 4.150 4.150 4.479 -0.329 RESID 31 (Y): C 174.400 174.400 176.514 -2.114 RESID 31 (Y): CA 59.900 59.900 59.399 0.501 RESID 31 (Y): CB 37.900 37.900 39.943 -2.043 RESID 31 (Y): H 7.400 7.400 7.528 -0.128 RESID 32 (G): N 104.200 104.200 104.467 -0.267 RESID 32 (G): C 177.000 177.000 171.905 5.095 RESID 32 (G): CA 44.500 44.500 44.676 -0.176 RESID 32 (G): H 7.260 7.260 8.022 -0.762 RESID 33 (N): N 115.300 115.300 119.101 -3.801 RESID 33 (N): HA 4.440 4.440 4.675 -0.235 RESID 33 (N): C 175.500 175.500 173.877 1.623 RESID 33 (N): CA 54.300 54.300 52.449 1.851 RESID 33 (N): CB 38.400 38.400 39.131 -0.731 RESID 33 (N): H 8.410 8.410 8.331 0.079 RESID 34 (I): N 126.800 126.800 125.849 0.951 RESID 34 (I): HA 3.790 3.790 4.173 -0.383 RESID 34 (I): C 175.600 175.600 175.591 0.009 RESID 34 (I): CA 61.300 61.300 59.828 1.472 RESID 34 (I): CB 40.000 40.000 38.539 1.461 RESID 34 (I): H 8.100 8.100 8.161 -0.061 RESID 35 (L): N 127.400 127.400 129.768 -2.368 RESID 35 (L): HA 4.160 4.160 4.356 -0.196 RESID 35 (L): C 177.200 177.200 176.730 0.470 RESID 35 (L): CA 55.500 55.500 55.897 -0.397 RESID 35 (L): CB 42.700 42.700 42.241 0.459 RESID 35 (L): H 8.760 8.760 9.078 -0.318 RESID 36 (K): N 116.900 116.900 115.902 0.998 RESID 36 (K): HA 4.240 4.240 4.583 -0.343 RESID 36 (K): C 173.600 173.600 174.283 -0.683 RESID 36 (K): CA 55.900 55.900 55.490 0.410 RESID 36 (K): CB 36.600 36.600 35.476 1.124 RESID 36 (K): H 7.100 7.100 7.547 -0.447 RESID 37 (C): N 125.300 125.300 120.848 4.452 RESID 37 (C): HA 4.700 4.700 5.504 -0.804 RESID 37 (C): C 171.600 171.600 173.625 -2.025 RESID 37 (C): CA 57.900 57.900 56.830 1.070 RESID 37 (C): CB 27.100 27.100 29.837 -2.736 RESID 37 (C): H 8.630 8.630 8.767 -0.137 RESID 38 (D): N 128.200 128.200 125.004 3.196 RESID 38 (D): HA 4.950 4.950 5.005 -0.055 RESID 38 (D): C 174.300 174.300 174.490 -0.190 RESID 38 (D): CA 53.200 53.200 53.484 -0.284 RESID 38 (D): CB 44.300 44.300 44.269 0.031 RESID 38 (D): H 8.420 8.420 8.912 -0.492 RESID 39 (V): N 123.600 123.600 125.359 -1.759 RESID 39 (V): HA 4.300 4.300 4.386 -0.086 RESID 39 (V): C 175.000 175.000 175.172 -0.172 RESID 39 (V): CA 61.700 61.700 61.585 0.115 RESID 39 (V): CB 33.100 33.100 33.350 -0.250 RESID 39 (V): H 8.420 8.420 8.546 -0.126 RESID 40 (K): N 128.900 128.900 127.433 1.467 RESID 40 (K): HA 4.320 4.320 4.687 -0.367 RESID 40 (K): C 173.700 173.700 174.457 -0.757 RESID 40 (K): CA 53.900 53.900 54.970 -1.070 RESID 40 (K): CB 35.500 35.500 35.429 0.071 RESID 40 (K): H 8.650 8.650 8.430 0.220 RESID 41 (K): N 117.800 117.800 121.241 -3.441 RESID 41 (K): HA 4.980 4.980 4.984 -0.004 RESID 41 (K): C 177.800 177.800 175.522 2.278 RESID 41 (K): CA 54.600 54.600 54.480 0.120 RESID 41 (K): CB 35.000 35.000 34.878 0.122 RESID 41 (K): H 7.920 7.920 8.325 -0.405 RESID 42 (T): N 113.000 113.000 115.324 -2.324 RESID 42 (T): HA 4.680 4.680 4.700 -0.020 RESID 42 (T): C 176.900 176.900 176.353 0.547 RESID 42 (T): CA 60.200 60.200 60.383 -0.183 RESID 42 (T): CB 71.600 71.600 69.976 1.624 RESID 42 (T): H 8.640 8.640 8.405 0.235 RESID 43 (V): N 120.000 120.000 123.058 -3.058 RESID 43 (V): HA 3.920 3.920 4.040 -0.120 RESID 43 (V): C 177.000 177.000 176.363 0.637 RESID 43 (V): CA 64.700 64.700 63.909 0.791 RESID 43 (V): CB 31.800 31.800 31.912 -0.112 RESID 43 (V): H 8.680 8.680 8.595 0.085 RESID 44 (S): N 113.500 113.500 114.346 -0.846 RESID 44 (S): HA 4.360 4.360 4.454 -0.094 RESID 44 (S): C 174.800 174.800 175.487 -0.687 RESID 44 (S): CA 58.400 58.400 59.100 -0.700 RESID 44 (S): CB 63.500 63.500 63.953 -0.453 RESID 44 (S): H 7.850 7.850 7.827 0.023 RESID 45 (G): N 110.200 110.200 108.132 2.068 RESID 45 (G): C 173.500 173.500 173.099 0.401 RESID 45 (G): CA 45.300 45.300 44.913 0.387 RESID 45 (G): H 7.810 7.810 7.621 0.189 RESID 46 (A): N 123.700 123.700 122.590 1.110 RESID 46 (A): HA 4.390 4.390 4.391 -0.002 RESID 46 (A): C 176.100 176.100 175.141 0.959 RESID 46 (A): CA 51.900 51.900 51.363 0.537 RESID 46 (A): CB 19.800 19.800 19.928 -0.128 RESID 46 (A): H 7.470 7.470 7.782 -0.312 RESID 47 (A): N 123.100 123.100 124.604 -1.504 RESID 47 (A): HA 5.200 5.200 4.412 0.788 RESID 47 (A): C 176.100 176.100 175.303 0.797 RESID 47 (A): CA 50.900 50.900 50.172 0.728 RESID 47 (A): CB 21.900 21.900 21.045 0.855 RESID 47 (A): H 8.350 8.350 7.983 0.367 RESID 48 (F): N 118.300 118.300 118.042 0.258 RESID 48 (F): HA 5.030 5.030 5.427 -0.397 RESID 48 (F): C 171.600 171.600 174.571 -2.971 RESID 48 (F): CA 55.700 55.700 56.031 -0.331 RESID 48 (F): CB 41.200 41.200 43.831 -2.631 RESID 48 (F): H 8.550 8.550 8.879 -0.329 RESID 49 (A): N 120.000 120.000 121.099 -1.099 RESID 49 (A): HA 5.330 5.330 4.956 0.374 RESID 49 (A): C 175.500 175.500 174.876 0.624 RESID 49 (A): CA 49.300 49.300 51.003 -1.703 RESID 49 (A): CB 23.700 23.700 22.540 1.160 RESID 49 (A): H 9.130 9.130 8.769 0.361 RESID 50 (F): N 115.900 115.900 123.197 -7.297 RESID 50 (F): HA 5.600 5.600 5.557 0.043 RESID 50 (F): C 176.000 176.000 173.745 2.255 RESID 50 (F): CA 56.500 56.500 54.670 1.830 RESID 50 (F): CB 42.200 42.200 42.276 -0.076 RESID 50 (F): H 8.100 8.100 9.074 -0.974 RESID 51 (I): N 122.800 122.800 124.709 -1.909 RESID 51 (I): HA 4.450 4.450 4.563 -0.113 RESID 51 (I): C 173.700 173.700 174.626 -0.926 RESID 51 (I): CA 60.200 60.200 59.994 0.206 RESID 51 (I): CB 40.700 40.700 39.403 1.297 RESID 51 (I): H 8.570 8.570 8.704 -0.134 RESID 52 (E): N 126.200 126.200 128.024 -1.824 RESID 52 (E): HA 4.770 4.770 4.907 -0.137 RESID 52 (E): C 175.300 175.300 174.987 0.313 RESID 52 (E): CA 54.700 54.700 55.264 -0.564 RESID 52 (E): CB 31.500 31.500 31.178 0.322 RESID 52 (E): H 8.560 8.560 8.876 -0.316 RESID 53 (F): N 125.500 125.500 126.283 -0.783 RESID 53 (F): HA 4.800 4.800 5.495 -0.695 RESID 53 (F): C 175.400 175.400 176.425 -1.025 RESID 53 (F): CA 58.200 58.200 55.031 3.169 RESID 53 (F): CB 40.900 40.900 42.818 -1.918 RESID 53 (F): H 8.790 8.790 8.861 -0.071 RESID 54 (E): N 120.500 120.500 122.131 -1.631 RESID 54 (E): HA 3.930 3.930 4.255 -0.325 RESID 54 (E): C 175.300 175.300 175.988 -0.688 RESID 54 (E): CA 59.100 59.100 57.362 1.738 RESID 54 (E): CB 30.800 30.800 30.588 0.212 RESID 54 (E): H 8.180 8.180 8.192 -0.012 RESID 55 (D): N 117.100 117.100 118.172 -1.072 RESID 55 (D): HA 4.920 4.920 4.802 0.118 RESID 55 (D): C 176.400 176.400 175.589 0.811 RESID 55 (D): CA 52.400 52.400 52.608 -0.208 RESID 55 (D): CB 44.400 44.400 41.828 2.572 RESID 55 (D): H 8.590 8.590 7.773 0.817 RESID 56 (A): N 128.700 128.700 124.762 3.938 RESID 56 (A): HA 3.830 3.830 4.158 -0.328 RESID 56 (A): C 179.800 179.800 178.779 1.021 RESID 56 (A): CA 55.200 55.200 54.757 0.443 RESID 56 (A): CB 18.900 18.900 19.054 -0.154 RESID 56 (A): H 8.820 8.820 8.621 0.199 RESID 57 (R): N 119.000 119.000 116.947 2.053 RESID 57 (R): HA 3.890 3.890 4.269 -0.379 RESID 57 (R): C 178.000 178.000 176.645 1.355 RESID 57 (R): CA 58.900 58.900 58.448 0.452 RESID 57 (R): CB 29.300 29.300 29.735 -0.435 RESID 57 (R): H 8.910 8.910 8.407 0.503 RESID 58 (D): N 120.700 120.700 118.866 1.834 RESID 58 (D): HA 4.090 4.090 4.622 -0.532 RESID 58 (D): C 176.700 176.700 177.908 -1.208 RESID 58 (D): CA 56.500 56.500 57.040 -0.540 RESID 58 (D): CB 39.900 39.900 40.667 -0.767 RESID 58 (D): H 7.090 7.090 8.339 -1.249 RESID 59 (A): N 119.600 119.600 122.524 -2.924 RESID 59 (A): HA 3.080 3.080 4.297 -1.217 RESID 59 (A): C 178.100 178.100 178.744 -0.644 RESID 59 (A): CA 54.300 54.300 54.476 -0.176 RESID 59 (A): CB 18.400 18.400 18.605 -0.205 RESID 59 (A): H 6.520 6.520 7.966 -1.446 RESID 60 (A): N 117.700 117.700 120.866 -3.166 RESID 60 (A): HA 3.830 3.830 4.026 -0.196 RESID 60 (A): C 180.900 180.900 179.302 1.598 RESID 60 (A): CA 54.900 54.900 54.943 -0.043 RESID 60 (A): CB 17.700 17.700 18.258 -0.558 RESID 60 (A): H 7.410 7.410 7.939 -0.529 RESID 61 (D): N 119.900 119.900 119.386 0.514 RESID 61 (D): HA 4.210 4.210 4.341 -0.131 RESID 61 (D): C 176.700 176.700 177.904 -1.204 RESID 61 (D): CA 57.100 57.100 58.342 -1.242 RESID 61 (D): CB 40.100 40.100 40.600 -0.500 RESID 61 (D): H 7.610 7.610 7.860 -0.250 RESID 62 (A): N 122.100 122.100 121.852 0.248 RESID 62 (A): HA 2.420 2.420 3.354 -0.934 RESID 62 (A): C 179.300 179.300 179.015 0.285 RESID 62 (A): CA 54.600 54.600 54.294 0.306 RESID 62 (A): CB 19.100 19.100 17.321 1.779 RESID 62 (A): H 7.470 7.470 6.996 0.474 RESID 63 (I): N 116.900 116.900 117.659 -0.759 RESID 63 (I): HA 3.240 3.240 3.840 -0.600 RESID 63 (I): C 177.800 177.800 177.165 0.635 RESID 63 (I): CA 65.600 65.600 63.402 2.198 RESID 63 (I): CB 38.900 38.900 37.749 1.151 RESID 63 (I): H 7.620 7.620 7.951 -0.331 RESID 64 (K): N 117.500 117.500 118.378 -0.878 RESID 64 (K): HA 3.900 3.900 4.170 -0.270 RESID 64 (K): C 178.900 178.900 177.909 0.991 RESID 64 (K): CA 58.800 58.800 57.909 0.891 RESID 64 (K): CB 32.600 32.600 32.255 0.345 RESID 64 (K): H 7.510 7.510 7.721 -0.211 RESID 65 (E): N 113.700 113.700 117.763 -4.063 RESID 65 (E): HA 4.160 4.160 4.214 -0.054 RESID 65 (E): C 178.300 178.300 177.554 0.746 RESID 65 (E): CA 58.300 58.300 57.874 0.426 RESID 65 (E): CB 30.700 30.700 29.818 0.882 RESID 65 (E): H 7.900 7.900 8.018 -0.118 RESID 66 (K): N 114.500 114.500 118.456 -3.956 RESID 66 (K): HA 4.470 4.470 4.496 -0.026 RESID 66 (K): C 177.500 177.500 175.950 1.550 RESID 66 (K): CA 54.400 54.400 55.450 -1.050 RESID 66 (K): CB 33.000 33.000 32.482 0.518 RESID 66 (K): H 8.060 8.060 7.905 0.155 RESID 67 (D): N 118.800 118.800 119.178 -0.378 RESID 67 (D): HA 4.220 4.220 4.503 -0.283 RESID 67 (D): C 177.700 177.700 177.297 0.403 RESID 67 (D): CA 58.400 58.400 55.608 2.792 RESID 67 (D): CB 41.400 41.400 41.396 0.004 RESID 67 (D): H 7.750 7.750 7.226 0.524 RESID 68 (G): N 115.800 115.800 110.709 5.091 RESID 68 (G): C 173.800 173.800 174.951 -1.151 RESID 68 (G): CA 45.900 45.900 44.572 1.328 RESID 68 (G): H 8.510 8.510 8.623 -0.113 RESID 69 (C): N 119.200 119.200 122.492 -3.292 RESID 69 (C): HA 4.160 4.160 5.039 -0.879 RESID 69 (C): C 172.600 172.600 174.696 -2.096 RESID 69 (C): CA 58.000 58.000 59.493 -1.494 RESID 69 (C): CB 28.700 28.700 28.272 0.428 RESID 69 (C): H 7.890 7.890 8.126 -0.236 RESID 70 (D): N 122.300 122.300 128.247 -5.947 RESID 70 (D): HA 4.830 4.830 4.963 -0.133 RESID 70 (D): C 176.400 176.400 174.015 2.385 RESID 70 (D): CA 54.700 54.700 53.496 1.204 RESID 70 (D): CB 42.700 42.700 44.717 -2.017 RESID 70 (D): H 8.400 8.400 8.338 0.062 RESID 71 (F): N 127.800 127.800 121.241 6.559 RESID 71 (F): HA 4.600 4.600 4.804 -0.204 RESID 71 (F): C 173.600 173.600 174.522 -0.922 RESID 71 (F): CA 56.800 56.800 57.850 -1.050 RESID 71 (F): CB 40.700 40.700 41.747 -1.047 RESID 71 (F): H 9.430 9.430 8.340 1.090 RESID 72 (E): N 123.600 123.600 125.107 -1.507 RESID 72 (E): HA 3.540 3.540 3.836 -0.296 RESID 72 (E): C 175.500 175.500 175.531 -0.031 RESID 72 (E): CA 56.700 56.700 56.494 0.206 RESID 72 (E): CB 27.300 27.300 29.484 -2.184 RESID 72 (E): H 8.930 8.930 8.354 0.576 RESID 73 (G): N 105.100 105.100 107.678 -2.578 RESID 73 (G): C 174.100 174.100 173.890 0.210 RESID 73 (G): CA 45.600 45.600 44.935 0.664 RESID 73 (G): H 8.340 8.340 8.263 0.077 RESID 74 (N): N 121.000 121.000 119.911 1.089 RESID 74 (N): HA 4.760 4.760 4.855 -0.095 RESID 74 (N): C 174.000 174.000 173.506 0.494 RESID 74 (N): CA 50.900 50.900 52.423 -1.523 RESID 74 (N): CB 39.700 39.700 40.586 -0.886 RESID 74 (N): H 7.740 7.740 8.107 -0.367 RESID 75 (K): N 121.300 121.300 122.954 -1.654 RESID 75 (K): HA 4.470 4.470 4.349 0.121 RESID 75 (K): C 176.900 176.900 175.717 1.183 RESID 75 (K): CA 55.300 55.300 56.077 -0.777 RESID 75 (K): CB 31.900 31.900 32.189 -0.289 RESID 75 (K): H 8.410 8.410 8.670 -0.260 RESID 76 (L): N 127.500 127.500 125.968 1.532 RESID 76 (L): HA 4.430 4.430 4.527 -0.097 RESID 76 (L): C 177.600 177.600 173.829 3.771 RESID 76 (L): CA 55.300 55.300 55.273 0.027 RESID 76 (L): CB 43.100 43.100 44.544 -1.444 RESID 76 (L): H 8.950 8.950 8.874 0.076 RESID 77 (R): N 122.600 122.600 122.713 -0.113 RESID 77 (R): HA 4.900 4.900 4.796 0.104 RESID 77 (R): C 174.700 174.700 174.059 0.641 RESID 77 (R): CA 54.000 54.000 54.212 -0.212 RESID 77 (R): CB 32.300 32.300 30.776 1.524 RESID 77 (R): H 7.530 7.530 8.455 -0.925 RESID 78 (V): N 127.400 127.400 127.052 0.348 RESID 78 (V): HA 5.280 5.280 4.520 0.760 RESID 78 (V): C 174.200 174.200 174.325 -0.125 RESID 78 (V): CA 61.200 61.200 61.563 -0.363 RESID 78 (V): CB 33.400 33.400 34.284 -0.884 RESID 78 (V): H 9.530 9.530 8.518 1.012 RESID 79 (E): N 121.500 121.500 125.471 -3.971 RESID 79 (E): HA 4.710 4.710 4.750 -0.040 RESID 79 (E): C 174.600 174.600 174.192 0.408 RESID 79 (E): CA 53.900 53.900 54.630 -0.730 RESID 79 (E): CB 34.400 34.400 33.410 0.990 RESID 79 (E): H 8.960 8.960 8.966 -0.006 RESID 80 (V): N 120.800 120.800 118.212 2.588 RESID 80 (V): HA 4.370 4.370 4.174 0.196 RESID 80 (V): CA 61.000 61.000 58.979 2.021 RESID 80 (V): CB 32.100 32.100 32.184 -0.085 RESID 80 (V): H 8.390 8.390 8.508 -0.118 RESID 81 (P): HA 4.260 4.260 4.601 -0.341 RESID 81 (P): C 176.100 176.100 175.925 0.175 RESID 81 (P): CA 63.100 63.100 63.441 -0.341 RESID 81 (P): CB 32.100 32.100 31.538 0.562 RESID 82 (F): N 121.100 121.100 117.270 3.830 RESID 82 (F): HA 4.290 4.290 4.575 -0.285 RESID 82 (F): C 175.300 175.300 175.737 -0.437 RESID 82 (F): CA 58.100 58.100 57.163 0.937 RESID 82 (F): CB 39.400 39.400 39.027 0.373 RESID 82 (F): H 8.100 8.100 7.429 0.671 RESID 83 (N): N 120.500 120.500 115.614 4.886 RESID 83 (N): HA 4.440 4.440 4.373 0.067 RESID 83 (N): C 174.100 174.100 174.224 -0.124 RESID 83 (N): CA 52.700 52.700 53.479 -0.779 RESID 83 (N): CB 38.700 38.700 37.908 0.792 RESID 83 (N): H 8.070 8.070 7.904 0.166 RESID 84 (A): N 124.200 124.200 116.714 7.486 RESID 84 (A): HA 4.080 4.080 4.047 0.033 RESID 84 (A): C 177.100 177.100 176.390 0.710 RESID 84 (A): CA 52.400 52.400 52.889 -0.489 RESID 84 (A): CB 19.100 19.100 18.486 0.614 RESID 84 (A): H 7.940 7.940 8.344 -0.404 RESID 85 (R): N 119.900 119.900 117.580 2.320 RESID 85 (R): HA 4.150 4.150 4.056 0.094 RESID 85 (R): C 175.200 175.200 175.961 -0.761 RESID 85 (R): CA 56.000 56.000 56.614 -0.613 RESID 85 (R): CB 30.800 30.800 29.682 1.118 RESID 85 (R): H 8.010 8.010 7.543 0.467 N HA C CA CB H RESID 1 (M): 6.374 0.169 1.268 -0.483 0.237 0.348 RESID 2 (V): 4.383 -0.609 0.995 0.415 -0.842 0.086 RESID 3 (I): 2.871 -0.625 0.982 0.159 -2.787 -0.193 RESID 4 (R): 1.581 -0.400 0.335 -0.320 -0.281 -0.082 RESID 5 (E): 2.956 -0.288 1.059 0.371 0.057 0.376 RESID 6 (S): 2.441 -0.269 0.953 0.988 -0.587 0.495 RESID 7 (V): -3.628 -0.091 0.360 0.013 1.006 -0.409 RESID 8 (S): -5.915 -0.539 -1.416 -0.119 -0.446 -0.105 RESID 9 (R): -0.496 0.568 -0.086 -0.374 -0.853 -0.911 RESID 10 (I): -4.821 0.952 -1.080 -1.048 -0.177 0.652 RESID 11 (Y): -4.334 -0.220 -0.884 -0.441 0.503 0.356 RESID 12 (V): 2.768 -0.650 -0.181 0.307 0.334 -0.216 RESID 13 (G): -0.043 ----- -0.041 -0.310 ----- 0.671 RESID 14 (N): -1.342 0.136 0.662 -1.113 0.101 0.427 RESID 15 (L): 1.314 0.154 ----- 3.337 -0.631 -0.322 RESID 16 (P): ----- -0.390 -5.966 -0.608 -0.135 ----- RESID 17 (S): -1.546 0.234 0.529 -0.826 1.208 -0.597 RESID 18 (H): 0.503 0.266 1.682 -0.864 -1.157 0.702 RESID 19 (V): -4.280 0.157 -0.485 -0.740 0.601 -1.382 RESID 20 (S): -3.237 0.302 0.158 -1.724 1.923 0.811 RESID 21 (S): -1.186 -0.234 -0.401 -0.271 3.949 0.361 RESID 22 (R): -0.049 -0.105 0.227 -0.741 -0.007 -0.618 RESID 23 (D): -0.475 -0.069 0.449 -0.156 0.455 -0.805 RESID 24 (V): -0.678 -0.575 -0.236 0.897 -0.400 -0.881 RESID 25 (E): 0.545 -0.479 -0.518 0.529 0.115 0.361 RESID 26 (N): -2.577 -0.224 -0.439 -0.552 -0.982 0.071 RESID 27 (E): -1.573 -0.035 -2.988 -1.902 -0.330 -0.844 RESID 28 (F): -4.310 -0.170 -1.303 -1.334 0.977 -0.370 RESID 29 (R): 1.331 -0.223 -0.638 -0.063 -0.751 -0.024 RESID 30 (K): -2.328 -0.215 -0.160 -0.445 -0.782 -0.475 RESID 31 (Y): 0.314 -0.329 -2.114 0.501 -2.043 -0.128 RESID 32 (G): -0.267 ----- 5.095 -0.176 ----- -0.762 RESID 33 (N): -3.801 -0.235 1.623 1.851 -0.731 0.079 RESID 34 (I): 0.951 -0.383 0.009 1.472 1.461 -0.061 RESID 35 (L): -2.368 -0.196 0.470 -0.397 0.459 -0.318 RESID 36 (K): 0.998 -0.343 -0.683 0.410 1.124 -0.447 RESID 37 (C): 4.452 -0.804 -2.025 1.070 -2.736 -0.137 RESID 38 (D): 3.196 -0.055 -0.190 -0.284 0.031 -0.492 RESID 39 (V): -1.759 -0.086 -0.172 0.115 -0.250 -0.126 RESID 40 (K): 1.467 -0.367 -0.757 -1.070 0.071 0.220 RESID 41 (K): -3.441 -0.004 2.278 0.120 0.122 -0.405 RESID 42 (T): -2.324 -0.020 0.547 -0.183 1.624 0.235 RESID 43 (V): -3.058 -0.120 0.637 0.791 -0.112 0.085 RESID 44 (S): -0.846 -0.094 -0.687 -0.700 -0.453 0.023 RESID 45 (G): 2.068 ----- 0.401 0.387 ----- 0.189 RESID 46 (A): 1.110 -0.002 0.959 0.537 -0.128 -0.312 RESID 47 (A): -1.504 0.788 0.797 0.728 0.855 0.367 RESID 48 (F): 0.258 -0.397 -2.971 -0.331 -2.631 -0.329 RESID 49 (A): -1.099 0.374 0.624 -1.703 1.160 0.361 RESID 50 (F): -7.297 0.043 2.255 1.830 -0.076 -0.974 RESID 51 (I): -1.909 -0.113 -0.926 0.206 1.297 -0.134 RESID 52 (E): -1.824 -0.137 0.313 -0.564 0.322 -0.316 RESID 53 (F): -0.783 -0.695 -1.025 3.169 -1.918 -0.071 RESID 54 (E): -1.631 -0.325 -0.688 1.738 0.212 -0.012 RESID 55 (D): -1.072 0.118 0.811 -0.208 2.572 0.817 RESID 56 (A): 3.938 -0.328 1.021 0.443 -0.154 0.199 RESID 57 (R): 2.053 -0.379 1.355 0.452 -0.435 0.503 RESID 58 (D): 1.834 -0.532 -1.208 -0.540 -0.767 -1.249 RESID 59 (A): -2.924 -1.217 -0.644 -0.176 -0.205 -1.446 RESID 60 (A): -3.166 -0.196 1.598 -0.043 -0.558 -0.529 RESID 61 (D): 0.514 -0.131 -1.204 -1.242 -0.500 -0.250 RESID 62 (A): 0.248 -0.934 0.285 0.306 1.779 0.474 RESID 63 (I): -0.759 -0.600 0.635 2.198 1.151 -0.331 RESID 64 (K): -0.878 -0.270 0.991 0.891 0.345 -0.211 RESID 65 (E): -4.063 -0.054 0.746 0.426 0.882 -0.118 RESID 66 (K): -3.956 -0.026 1.550 -1.050 0.518 0.155 RESID 67 (D): -0.378 -0.283 0.403 2.792 0.004 0.524 RESID 68 (G): 5.091 ----- -1.151 1.328 ----- -0.113 RESID 69 (C): -3.292 -0.879 -2.096 -1.494 0.428 -0.236 RESID 70 (D): -5.947 -0.133 2.385 1.204 -2.017 0.062 RESID 71 (F): 6.559 -0.204 -0.922 -1.050 -1.047 1.090 RESID 72 (E): -1.507 -0.296 -0.031 0.206 -2.184 0.576 RESID 73 (G): -2.578 ----- 0.210 0.664 ----- 0.077 RESID 74 (N): 1.089 -0.095 0.494 -1.523 -0.886 -0.367 RESID 75 (K): -1.654 0.121 1.183 -0.777 -0.289 -0.260 RESID 76 (L): 1.532 -0.097 3.771 0.027 -1.444 0.076 RESID 77 (R): -0.113 0.104 0.641 -0.212 1.524 -0.925 RESID 78 (V): 0.348 0.760 -0.125 -0.363 -0.884 1.012 RESID 79 (E): -3.971 -0.040 0.408 -0.730 0.990 -0.006 RESID 80 (V): 2.588 0.196 ----- 2.021 -0.085 -0.118 RESID 81 (P): ----- -0.341 0.175 -0.341 0.562 ----- RESID 82 (F): 3.830 -0.285 -0.437 0.937 0.373 0.671 RESID 83 (N): 4.886 0.067 -0.124 -0.779 0.792 0.166 RESID 84 (A): 7.486 0.033 0.710 -0.489 0.614 -0.404 RESID 85 (R): 2.320 0.094 -0.761 -0.613 1.118 0.467 DATA CS_STAT_INFO N RMS: 2.991 ppm Count: 83 Average Difference: 0.323 +/- 2.992 ppm DATA CS_STAT_INFO HA RMS: 0.415 ppm Count: 91 Average Difference: 0.149 +/- 0.389 ppm DATA CS_STAT_INFO C RMS: 1.420 ppm Count: 84 Average Difference: -0.096 +/- 1.425 ppm DATA CS_STAT_INFO CA RMS: 1.057 ppm Count: 86 Average Difference: -0.031 +/- 1.062 ppm DATA CS_STAT_INFO CB RMS: 1.197 ppm Count: 81 Average Difference: 0.039 +/- 1.203 ppm DATA CS_STAT_INFO HN RMS: 0.523 ppm Count: 83 Average Difference: 0.068 +/- 0.522 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 0 (H): HA 4.590 4.590 4.223 0.367 RESID 0 (H): C 174.000 174.000 173.197 0.803 RESID 0 (H): CA 55.300 55.300 56.565 -1.265 RESID 0 (H): CB 29.300 29.300 29.147 0.153 RESID 1 (M): N 122.300 122.300 119.002 3.298 RESID 1 (M): HA 4.340 4.340 4.590 -0.250 RESID 1 (M): C 175.600 175.600 174.330 1.270 RESID 1 (M): CA 55.600 55.600 54.847 0.753 RESID 1 (M): CB 32.800 32.800 35.658 -2.858 RESID 1 (M): H 8.320 8.320 7.864 0.456 RESID 2 (V): N 123.700 123.700 122.871 0.829 RESID 2 (V): HA 3.960 3.960 4.332 -0.372 RESID 2 (V): C 175.600 175.600 174.315 1.285 RESID 2 (V): CA 62.300 62.300 62.283 0.017 RESID 2 (V): CB 32.800 32.800 33.367 -0.567 RESID 2 (V): H 8.220 8.220 8.377 -0.157 RESID 3 (I): N 125.800 125.800 128.449 -2.649 RESID 3 (I): HA 4.050 4.050 4.358 -0.308 RESID 3 (I): C 175.800 175.800 175.473 0.327 RESID 3 (I): CA 60.700 60.700 60.870 -0.170 RESID 3 (I): CB 38.300 38.300 40.407 -2.107 RESID 3 (I): H 8.250 8.250 8.193 0.057 RESID 4 (R): N 126.200 126.200 124.775 1.425 RESID 4 (R): HA 4.180 4.180 4.487 -0.307 RESID 4 (R): C 175.900 175.900 175.760 0.140 RESID 4 (R): CA 56.000 56.000 55.315 0.686 RESID 4 (R): CB 30.700 30.700 30.950 -0.250 RESID 4 (R): H 8.380 8.380 8.522 -0.142 RESID 5 (E): N 122.400 122.400 120.174 2.226 RESID 5 (E): HA 4.140 4.140 3.942 0.198 RESID 5 (E): C 176.100 176.100 175.437 0.663 RESID 5 (E): CA 56.600 56.600 56.710 -0.110 RESID 5 (E): CB 30.300 30.300 30.061 0.239 RESID 5 (E): H 8.410 8.410 8.603 -0.193 RESID 6 (S): N 116.900 116.900 114.168 2.732 RESID 6 (S): HA 4.350 4.350 4.243 0.107 RESID 6 (S): C 174.300 174.300 173.030 1.270 RESID 6 (S): CA 58.200 58.200 58.554 -0.354 RESID 6 (S): CB 63.800 63.800 63.461 0.339 RESID 6 (S): H 8.350 8.350 8.284 0.066 RESID 7 (V): N 119.700 119.700 120.425 -0.725 RESID 7 (V): HA 4.300 4.300 4.365 -0.065 RESID 7 (V): C 175.500 175.500 175.112 0.388 RESID 7 (V): CA 61.700 61.700 60.917 0.783 RESID 7 (V): CB 32.800 32.800 33.823 -1.023 RESID 7 (V): H 7.960 7.960 8.325 -0.365 RESID 8 (S): N 117.700 117.700 120.830 -3.130 RESID 8 (S): HA 4.240 4.240 4.480 -0.240 RESID 8 (S): C 172.500 172.500 173.360 -0.860 RESID 8 (S): CA 58.500 58.500 57.761 0.739 RESID 8 (S): CB 63.600 63.600 63.614 -0.014 RESID 8 (S): H 8.470 8.470 8.443 0.027 RESID 9 (R): N 123.200 123.200 119.978 3.222 RESID 9 (R): HA 5.500 5.500 4.850 0.650 RESID 9 (R): C 175.000 175.000 174.278 0.722 RESID 9 (R): CA 54.300 54.300 54.067 0.233 RESID 9 (R): CB 33.400 33.400 33.158 0.242 RESID 9 (R): H 7.500 7.500 8.270 -0.770 RESID 10 (I): N 114.600 114.600 119.346 -4.746 RESID 10 (I): HA 4.900 4.900 4.409 0.491 RESID 10 (I): C 173.000 173.000 173.892 -0.892 RESID 10 (I): CA 59.000 59.000 60.051 -1.052 RESID 10 (I): CB 40.900 40.900 42.603 -1.703 RESID 10 (I): H 8.910 8.910 8.053 0.857 RESID 11 (Y): N 123.600 123.600 128.301 -4.701 RESID 11 (Y): HA 4.940 4.940 5.211 -0.271 RESID 11 (Y): C 173.000 173.000 173.577 -0.577 RESID 11 (Y): CA 55.900 55.900 56.304 -0.404 RESID 11 (Y): CB 40.900 40.900 41.039 -0.139 RESID 11 (Y): H 9.000 9.000 8.827 0.173 RESID 12 (V): N 126.400 126.400 129.074 -2.674 RESID 12 (V): HA 4.560 4.560 5.201 -0.641 RESID 12 (V): C 174.100 174.100 173.888 0.212 RESID 12 (V): CA 60.200 60.200 59.587 0.612 RESID 12 (V): CB 33.400 33.400 34.229 -0.829 RESID 12 (V): H 8.390 8.390 8.488 -0.098 RESID 13 (G): N 112.700 112.700 113.956 -1.256 RESID 13 (G): C 173.100 173.100 173.470 -0.370 RESID 13 (G): CA 43.300 43.300 43.418 -0.118 RESID 13 (G): H 9.570 9.570 8.883 0.687 RESID 14 (N): N 114.100 114.100 115.934 -1.834 RESID 14 (N): HA 4.270 4.270 4.295 -0.025 RESID 14 (N): C 175.800 175.800 174.911 0.889 RESID 14 (N): CA 53.600 53.600 54.644 -1.044 RESID 14 (N): CB 37.700 37.700 37.819 -0.119 RESID 14 (N): H 8.730 8.730 8.268 0.462 RESID 15 (L): N 116.000 116.000 115.585 0.415 RESID 15 (L): HA 4.990 4.990 4.890 0.100 RESID 15 (L): CA 55.600 55.600 52.198 3.402 RESID 15 (L): CB 41.600 41.600 42.110 -0.510 RESID 15 (L): H 7.240 7.240 7.427 -0.187 RESID 16 (P): HA 4.070 4.070 4.585 -0.515 RESID 16 (P): C 171.500 171.500 177.577 -6.077 RESID 16 (P): CA 62.500 62.500 62.959 -0.459 RESID 16 (P): CB 32.000 32.000 31.885 0.115 RESID 17 (S): N 115.200 115.200 116.935 -1.735 RESID 17 (S): HA 4.310 4.310 4.082 0.228 RESID 17 (S): C 174.200 174.200 173.845 0.355 RESID 17 (S): CA 58.200 58.200 58.941 -0.742 RESID 17 (S): CB 63.900 63.900 62.641 1.259 RESID 17 (S): H 8.400 8.400 8.785 -0.385 RESID 18 (H): N 120.600 120.600 119.982 0.618 RESID 18 (H): HA 4.550 4.550 4.307 0.243 RESID 18 (H): C 175.100 175.100 173.003 2.097 RESID 18 (H): CA 55.500 55.500 56.350 -0.850 RESID 18 (H): CB 29.300 29.300 30.395 -1.095 RESID 18 (H): H 8.510 8.510 7.597 0.913 RESID 19 (V): N 116.400 116.400 120.900 -4.500 RESID 19 (V): HA 4.260 4.260 3.997 0.263 RESID 19 (V): C 174.000 174.000 174.632 -0.632 RESID 19 (V): CA 61.900 61.900 62.233 -0.333 RESID 19 (V): CB 32.600 32.600 32.130 0.470 RESID 19 (V): H 6.830 6.830 8.198 -1.368 RESID 20 (S): N 119.000 119.000 121.990 -2.990 RESID 20 (S): HA 4.710 4.710 4.449 0.261 RESID 20 (S): C 175.900 175.900 175.448 0.452 RESID 20 (S): CA 55.800 55.800 57.597 -1.797 RESID 20 (S): CB 66.600 66.600 64.745 1.855 RESID 20 (S): H 8.850 8.850 7.969 0.881 RESID 21 (S): N 117.600 117.600 118.911 -1.311 RESID 21 (S): HA 3.880 3.880 4.095 -0.215 RESID 21 (S): C 176.200 176.200 176.235 -0.035 RESID 21 (S): CA 62.300 62.300 61.268 1.032 RESID 21 (S): CB 66.800 66.800 62.975 3.825 RESID 21 (S): H 9.100 9.100 8.854 0.246 RESID 22 (R): N 121.200 121.200 120.799 0.401 RESID 22 (R): HA 3.990 3.990 4.203 -0.213 RESID 22 (R): C 177.900 177.900 178.404 -0.504 RESID 22 (R): CA 58.700 58.700 59.182 -0.482 RESID 22 (R): CB 29.600 29.600 29.601 -0.001 RESID 22 (R): H 7.990 7.990 8.470 -0.480 RESID 23 (D): N 118.800 118.800 120.809 -2.009 RESID 23 (D): HA 4.390 4.390 4.414 -0.024 RESID 23 (D): C 179.200 179.200 178.620 0.580 RESID 23 (D): CA 57.300 57.300 57.568 -0.268 RESID 23 (D): CB 41.000 41.000 40.396 0.604 RESID 23 (D): H 7.510 7.510 7.594 -0.084 RESID 24 (V): N 119.600 119.600 119.909 -0.309 RESID 24 (V): HA 3.370 3.370 3.768 -0.398 RESID 24 (V): C 177.500 177.500 177.248 0.252 RESID 24 (V): CA 66.900 66.900 65.668 1.232 RESID 24 (V): CB 31.400 31.400 31.751 -0.351 RESID 24 (V): H 7.470 7.470 8.160 -0.690 RESID 25 (E): N 121.300 121.300 121.404 -0.104 RESID 25 (E): HA 3.570 3.570 3.935 -0.365 RESID 25 (E): C 178.400 178.400 178.757 -0.357 RESID 25 (E): CA 60.600 60.600 59.778 0.822 RESID 25 (E): CB 29.600 29.600 29.409 0.191 RESID 25 (E): H 8.610 8.610 7.966 0.644 RESID 26 (N): N 114.900 114.900 117.857 -2.957 RESID 26 (N): HA 4.310 4.310 4.494 -0.184 RESID 26 (N): C 177.400 177.400 177.624 -0.224 RESID 26 (N): CA 55.900 55.900 55.984 -0.084 RESID 26 (N): CB 37.900 37.900 38.503 -0.603 RESID 26 (N): H 8.230 8.230 8.072 0.158 RESID 27 (E): N 118.900 118.900 120.169 -1.269 RESID 27 (E): HA 4.140 4.140 4.130 0.010 RESID 27 (E): C 176.400 176.400 179.257 -2.857 RESID 27 (E): CA 57.400 57.400 59.445 -2.045 RESID 27 (E): CB 29.400 29.400 29.806 -0.406 RESID 27 (E): H 7.380 7.380 8.116 -0.736 RESID 28 (F): N 113.900 113.900 116.591 -2.691 RESID 28 (F): HA 4.550 4.550 3.937 0.613 RESID 28 (F): C 176.300 176.300 177.230 -0.930 RESID 28 (F): CA 60.000 60.000 59.768 0.232 RESID 28 (F): CB 40.800 40.800 38.780 2.020 RESID 28 (F): H 7.690 7.690 7.991 -0.301 RESID 29 (R): N 121.500 121.500 119.724 1.776 RESID 29 (R): HA 4.410 4.410 3.989 0.421 RESID 29 (R): C 177.100 177.100 178.615 -1.515 RESID 29 (R): CA 58.200 58.200 59.559 -1.359 RESID 29 (R): CB 29.300 29.300 30.075 -0.775 RESID 29 (R): H 8.170 8.170 8.135 0.035 RESID 30 (K): N 117.200 117.200 120.558 -3.358 RESID 30 (K): HA 3.830 3.830 4.114 -0.284 RESID 30 (K): C 177.100 177.100 178.521 -1.421 RESID 30 (K): CA 57.800 57.800 58.649 -0.849 RESID 30 (K): CB 31.100 31.100 31.992 -0.892 RESID 30 (K): H 7.630 7.630 7.914 -0.284 RESID 31 (Y): N 117.300 117.300 114.739 2.561 RESID 31 (Y): HA 4.150 4.150 4.218 -0.068 RESID 31 (Y): C 174.400 174.400 175.656 -1.256 RESID 31 (Y): CA 59.900 59.900 57.976 1.924 RESID 31 (Y): CB 37.900 37.900 38.180 -0.280 RESID 31 (Y): H 7.400 7.400 7.560 -0.160 RESID 32 (G): N 104.200 104.200 104.871 -0.671 RESID 32 (G): C 177.000 177.000 173.334 3.666 RESID 32 (G): CA 44.500 44.500 44.642 -0.141 RESID 32 (G): H 7.260 7.260 7.398 -0.138 RESID 33 (N): N 115.300 115.300 118.241 -2.941 RESID 33 (N): HA 4.440 4.440 4.399 0.041 RESID 33 (N): C 175.500 175.500 174.050 1.450 RESID 33 (N): CA 54.300 54.300 54.095 0.205 RESID 33 (N): CB 38.400 38.400 38.511 -0.111 RESID 33 (N): H 8.410 8.410 7.941 0.469 RESID 34 (I): N 126.800 126.800 124.196 2.604 RESID 34 (I): HA 3.790 3.790 4.341 -0.551 RESID 34 (I): C 175.600 175.600 175.066 0.534 RESID 34 (I): CA 61.300 61.300 61.375 -0.075 RESID 34 (I): CB 40.000 40.000 38.621 1.379 RESID 34 (I): H 8.100 8.100 8.730 -0.630 RESID 35 (L): N 127.400 127.400 128.384 -0.984 RESID 35 (L): HA 4.160 4.160 4.550 -0.390 RESID 35 (L): C 177.200 177.200 176.693 0.507 RESID 35 (L): CA 55.500 55.500 54.848 0.652 RESID 35 (L): CB 42.700 42.700 41.948 0.752 RESID 35 (L): H 8.760 8.760 8.868 -0.108 RESID 36 (K): N 116.900 116.900 120.033 -3.133 RESID 36 (K): HA 4.240 4.240 4.562 -0.322 RESID 36 (K): C 173.600 173.600 173.766 -0.166 RESID 36 (K): CA 55.900 55.900 55.528 0.372 RESID 36 (K): CB 36.600 36.600 35.372 1.228 RESID 36 (K): H 7.100 7.100 7.768 -0.668 RESID 37 (C): N 125.300 125.300 124.896 0.404 RESID 37 (C): HA 4.700 4.700 5.039 -0.339 RESID 37 (C): C 171.600 171.600 173.325 -1.725 RESID 37 (C): CA 57.900 57.900 57.968 -0.068 RESID 37 (C): CB 27.100 27.100 30.006 -2.906 RESID 37 (C): H 8.630 8.630 8.842 -0.212 RESID 38 (D): N 128.200 128.200 127.605 0.595 RESID 38 (D): HA 4.950 4.950 4.935 0.015 RESID 38 (D): C 174.300 174.300 174.212 0.088 RESID 38 (D): CA 53.200 53.200 53.341 -0.141 RESID 38 (D): CB 44.300 44.300 43.956 0.344 RESID 38 (D): H 8.420 8.420 8.990 -0.570 RESID 39 (V): N 123.600 123.600 124.926 -1.326 RESID 39 (V): HA 4.300 4.300 4.290 0.010 RESID 39 (V): C 175.000 175.000 175.709 -0.709 RESID 39 (V): CA 61.700 61.700 61.920 -0.220 RESID 39 (V): CB 33.100 33.100 32.883 0.217 RESID 39 (V): H 8.420 8.420 8.527 -0.107 RESID 40 (K): N 128.900 128.900 128.917 -0.017 RESID 40 (K): HA 4.320 4.320 4.658 -0.338 RESID 40 (K): C 173.700 173.700 175.220 -1.520 RESID 40 (K): CA 53.900 53.900 54.252 -0.352 RESID 40 (K): CB 35.500 35.500 34.282 1.218 RESID 40 (K): H 8.650 8.650 8.427 0.223 RESID 41 (K): N 117.800 117.800 123.826 -6.026 RESID 41 (K): HA 4.980 4.980 4.744 0.236 RESID 41 (K): C 177.800 177.800 176.371 1.429 RESID 41 (K): CA 54.600 54.600 55.271 -0.671 RESID 41 (K): CB 35.000 35.000 34.275 0.725 RESID 41 (K): H 7.920 7.920 8.506 -0.586 RESID 42 (T): N 113.000 113.000 120.037 -7.037 RESID 42 (T): HA 4.680 4.680 4.747 -0.067 RESID 42 (T): C 176.900 176.900 176.480 0.420 RESID 42 (T): CA 60.200 60.200 60.171 0.029 RESID 42 (T): CB 71.600 71.600 69.954 1.646 RESID 42 (T): H 8.640 8.640 8.288 0.352 RESID 43 (V): N 120.000 120.000 123.431 -3.431 RESID 43 (V): HA 3.920 3.920 3.984 -0.064 RESID 43 (V): C 177.000 177.000 176.348 0.652 RESID 43 (V): CA 64.700 64.700 63.754 0.946 RESID 43 (V): CB 31.800 31.800 31.820 -0.021 RESID 43 (V): H 8.680 8.680 8.576 0.104 RESID 44 (S): N 113.500 113.500 115.077 -1.577 RESID 44 (S): HA 4.360 4.360 4.387 -0.027 RESID 44 (S): C 174.800 174.800 175.378 -0.578 RESID 44 (S): CA 58.400 58.400 59.199 -0.799 RESID 44 (S): CB 63.500 63.500 63.867 -0.367 RESID 44 (S): H 7.850 7.850 7.838 0.012 RESID 45 (G): N 110.200 110.200 108.999 1.201 RESID 45 (G): C 173.500 173.500 173.624 -0.124 RESID 45 (G): CA 45.300 45.300 44.831 0.469 RESID 45 (G): H 7.810 7.810 7.603 0.207 RESID 46 (A): N 123.700 123.700 122.435 1.265 RESID 46 (A): HA 4.390 4.390 4.358 0.032 RESID 46 (A): C 176.100 176.100 175.266 0.834 RESID 46 (A): CA 51.900 51.900 51.346 0.554 RESID 46 (A): CB 19.800 19.800 20.139 -0.339 RESID 46 (A): H 7.470 7.470 7.728 -0.258 RESID 47 (A): N 123.100 123.100 123.884 -0.784 RESID 47 (A): HA 5.200 5.200 4.496 0.704 RESID 47 (A): C 176.100 176.100 175.689 0.411 RESID 47 (A): CA 50.900 50.900 50.448 0.452 RESID 47 (A): CB 21.900 21.900 21.026 0.874 RESID 47 (A): H 8.350 8.350 8.104 0.246 RESID 48 (F): N 118.300 118.300 119.064 -0.764 RESID 48 (F): HA 5.030 5.030 5.670 -0.640 RESID 48 (F): C 171.600 171.600 174.602 -3.002 RESID 48 (F): CA 55.700 55.700 55.713 -0.013 RESID 48 (F): CB 41.200 41.200 43.557 -2.357 RESID 48 (F): H 8.550 8.550 8.225 0.325 RESID 49 (A): N 120.000 120.000 122.272 -2.272 RESID 49 (A): HA 5.330 5.330 4.766 0.564 RESID 49 (A): C 175.500 175.500 174.733 0.767 RESID 49 (A): CA 49.300 49.300 50.785 -1.485 RESID 49 (A): CB 23.700 23.700 22.434 1.266 RESID 49 (A): H 9.130 9.130 8.823 0.307 RESID 50 (F): N 115.900 115.900 123.729 -7.829 RESID 50 (F): HA 5.600 5.600 5.456 0.144 RESID 50 (F): C 176.000 176.000 173.291 2.709 RESID 50 (F): CA 56.500 56.500 55.996 0.504 RESID 50 (F): CB 42.200 42.200 42.641 -0.441 RESID 50 (F): H 8.100 8.100 8.828 -0.728 RESID 51 (I): N 122.800 122.800 127.200 -4.400 RESID 51 (I): HA 4.450 4.450 4.497 -0.047 RESID 51 (I): C 173.700 173.700 173.920 -0.220 RESID 51 (I): CA 60.200 60.200 60.179 0.021 RESID 51 (I): CB 40.700 40.700 39.888 0.812 RESID 51 (I): H 8.570 8.570 8.535 0.035 RESID 52 (E): N 126.200 126.200 128.191 -1.991 RESID 52 (E): HA 4.770 4.770 4.819 -0.049 RESID 52 (E): C 175.300 175.300 175.266 0.034 RESID 52 (E): CA 54.700 54.700 54.368 0.332 RESID 52 (E): CB 31.500 31.500 31.576 -0.076 RESID 52 (E): H 8.560 8.560 8.691 -0.131 RESID 53 (F): N 125.500 125.500 123.226 2.274 RESID 53 (F): HA 4.800 4.800 5.392 -0.592 RESID 53 (F): C 175.400 175.400 175.978 -0.578 RESID 53 (F): CA 58.200 58.200 53.903 4.297 RESID 53 (F): CB 40.900 40.900 41.129 -0.229 RESID 53 (F): H 8.790 8.790 8.074 0.716 RESID 54 (E): N 120.500 120.500 118.547 1.953 RESID 54 (E): HA 3.930 3.930 4.242 -0.312 RESID 54 (E): C 175.300 175.300 176.410 -1.110 RESID 54 (E): CA 59.100 59.100 58.191 0.909 RESID 54 (E): CB 30.800 30.800 30.357 0.443 RESID 54 (E): H 8.180 8.180 8.639 -0.459 RESID 55 (D): N 117.100 117.100 120.363 -3.263 RESID 55 (D): HA 4.920 4.920 4.948 -0.028 RESID 55 (D): C 176.400 176.400 175.428 0.972 RESID 55 (D): CA 52.400 52.400 53.210 -0.810 RESID 55 (D): CB 44.400 44.400 43.978 0.422 RESID 55 (D): H 8.590 8.590 7.880 0.710 RESID 56 (A): N 128.700 128.700 127.955 0.745 RESID 56 (A): HA 3.830 3.830 4.047 -0.217 RESID 56 (A): C 179.800 179.800 178.282 1.518 RESID 56 (A): CA 55.200 55.200 54.657 0.543 RESID 56 (A): CB 18.900 18.900 18.819 0.081 RESID 56 (A): H 8.820 8.820 8.675 0.145 RESID 57 (R): N 119.000 119.000 117.222 1.778 RESID 57 (R): HA 3.890 3.890 4.210 -0.320 RESID 57 (R): C 178.000 178.000 176.968 1.032 RESID 57 (R): CA 58.900 58.900 58.237 0.663 RESID 57 (R): CB 29.300 29.300 29.485 -0.185 RESID 57 (R): H 8.910 8.910 8.455 0.455 RESID 58 (D): N 120.700 120.700 119.293 1.407 RESID 58 (D): HA 4.090 4.090 4.437 -0.347 RESID 58 (D): C 176.700 176.700 177.460 -0.760 RESID 58 (D): CA 56.500 56.500 56.864 -0.363 RESID 58 (D): CB 39.900 39.900 40.654 -0.754 RESID 58 (D): H 7.090 7.090 8.404 -1.314 RESID 59 (A): N 119.600 119.600 121.364 -1.764 RESID 59 (A): HA 3.080 3.080 3.773 -0.693 RESID 59 (A): C 178.100 178.100 178.262 -0.162 RESID 59 (A): CA 54.300 54.300 54.427 -0.127 RESID 59 (A): CB 18.400 18.400 18.215 0.185 RESID 59 (A): H 6.520 6.520 8.055 -1.535 RESID 60 (A): N 117.700 117.700 120.278 -2.578 RESID 60 (A): HA 3.830 3.830 4.019 -0.189 RESID 60 (A): C 180.900 180.900 179.576 1.324 RESID 60 (A): CA 54.900 54.900 54.983 -0.083 RESID 60 (A): CB 17.700 17.700 18.390 -0.690 RESID 60 (A): H 7.410 7.410 7.573 -0.163 RESID 61 (D): N 119.900 119.900 118.830 1.070 RESID 61 (D): HA 4.210 4.210 4.310 -0.100 RESID 61 (D): C 176.700 176.700 177.985 -1.285 RESID 61 (D): CA 57.100 57.100 58.056 -0.956 RESID 61 (D): CB 40.100 40.100 40.616 -0.516 RESID 61 (D): H 7.610 7.610 7.892 -0.282 RESID 62 (A): N 122.100 122.100 122.103 -0.003 RESID 62 (A): HA 2.420 2.420 4.005 -1.585 RESID 62 (A): C 179.300 179.300 179.299 0.001 RESID 62 (A): CA 54.600 54.600 54.298 0.302 RESID 62 (A): CB 19.100 19.100 17.723 1.377 RESID 62 (A): H 7.470 7.470 7.169 0.301 RESID 63 (I): N 116.900 116.900 118.476 -1.576 RESID 63 (I): HA 3.240 3.240 3.909 -0.669 RESID 63 (I): C 177.800 177.800 176.916 0.884 RESID 63 (I): CA 65.600 65.600 63.085 2.515 RESID 63 (I): CB 38.900 38.900 37.913 0.988 RESID 63 (I): H 7.620 7.620 8.092 -0.472 RESID 64 (K): N 117.500 117.500 119.063 -1.563 RESID 64 (K): HA 3.900 3.900 4.317 -0.417 RESID 64 (K): C 178.900 178.900 178.036 0.864 RESID 64 (K): CA 58.800 58.800 58.143 0.657 RESID 64 (K): CB 32.600 32.600 31.973 0.627 RESID 64 (K): H 7.510 7.510 7.807 -0.297 RESID 65 (E): N 113.700 113.700 120.491 -6.791 RESID 65 (E): HA 4.160 4.160 4.154 0.006 RESID 65 (E): C 178.300 178.300 177.727 0.573 RESID 65 (E): CA 58.300 58.300 58.356 -0.056 RESID 65 (E): CB 30.700 30.700 29.695 1.005 RESID 65 (E): H 7.900 7.900 8.025 -0.125 RESID 66 (K): N 114.500 114.500 117.397 -2.897 RESID 66 (K): HA 4.470 4.470 4.521 -0.051 RESID 66 (K): C 177.500 177.500 175.981 1.519 RESID 66 (K): CA 54.400 54.400 55.318 -0.918 RESID 66 (K): CB 33.000 33.000 32.678 0.322 RESID 66 (K): H 8.060 8.060 7.770 0.290 RESID 67 (D): N 118.800 118.800 120.384 -1.584 RESID 67 (D): HA 4.220 4.220 4.556 -0.336 RESID 67 (D): C 177.700 177.700 177.034 0.666 RESID 67 (D): CA 58.400 58.400 55.201 3.199 RESID 67 (D): CB 41.400 41.400 41.557 -0.157 RESID 67 (D): H 7.750 7.750 7.654 0.096 RESID 68 (G): N 115.800 115.800 109.639 6.161 RESID 68 (G): C 173.800 173.800 175.090 -1.290 RESID 68 (G): CA 45.900 45.900 44.558 1.342 RESID 68 (G): H 8.510 8.510 8.714 -0.204 RESID 69 (C): N 119.200 119.200 119.929 -0.729 RESID 69 (C): HA 4.160 4.160 4.989 -0.829 RESID 69 (C): C 172.600 172.600 174.266 -1.666 RESID 69 (C): CA 58.000 58.000 58.144 -0.144 RESID 69 (C): CB 28.700 28.700 28.417 0.283 RESID 69 (C): H 7.890 7.890 8.080 -0.190 RESID 70 (D): N 122.300 122.300 125.722 -3.422 RESID 70 (D): HA 4.830 4.830 5.004 -0.174 RESID 70 (D): C 176.400 176.400 174.294 2.106 RESID 70 (D): CA 54.700 54.700 53.488 1.212 RESID 70 (D): CB 42.700 42.700 45.030 -2.330 RESID 70 (D): H 8.400 8.400 8.476 -0.076 RESID 71 (F): N 127.800 127.800 121.341 6.459 RESID 71 (F): HA 4.600 4.600 4.829 -0.229 RESID 71 (F): C 173.600 173.600 174.383 -0.783 RESID 71 (F): CA 56.800 56.800 57.541 -0.741 RESID 71 (F): CB 40.700 40.700 41.393 -0.693 RESID 71 (F): H 9.430 9.430 8.468 0.962 RESID 72 (E): N 123.600 123.600 125.794 -2.194 RESID 72 (E): HA 3.540 3.540 3.694 -0.154 RESID 72 (E): C 175.500 175.500 176.170 -0.670 RESID 72 (E): CA 56.700 56.700 56.227 0.473 RESID 72 (E): CB 27.300 27.300 28.199 -0.899 RESID 72 (E): H 8.930 8.930 8.380 0.550 RESID 73 (G): N 105.100 105.100 106.042 -0.942 RESID 73 (G): C 174.100 174.100 174.167 -0.067 RESID 73 (G): CA 45.600 45.600 45.025 0.575 RESID 73 (G): H 8.340 8.340 8.478 -0.138 RESID 74 (N): N 121.000 121.000 119.779 1.221 RESID 74 (N): HA 4.760 4.760 4.873 -0.113 RESID 74 (N): C 174.000 174.000 173.963 0.037 RESID 74 (N): CA 50.900 50.900 52.522 -1.622 RESID 74 (N): CB 39.700 39.700 40.318 -0.618 RESID 74 (N): H 7.740 7.740 8.158 -0.418 RESID 75 (K): N 121.300 121.300 124.256 -2.956 RESID 75 (K): HA 4.470 4.470 4.500 -0.030 RESID 75 (K): C 176.900 176.900 175.492 1.408 RESID 75 (K): CA 55.300 55.300 55.666 -0.366 RESID 75 (K): CB 31.900 31.900 32.308 -0.408 RESID 75 (K): H 8.410 8.410 8.667 -0.257 RESID 76 (L): N 127.500 127.500 125.493 2.007 RESID 76 (L): HA 4.430 4.430 4.549 -0.119 RESID 76 (L): C 177.600 177.600 174.177 3.423 RESID 76 (L): CA 55.300 55.300 55.773 -0.473 RESID 76 (L): CB 43.100 43.100 44.581 -1.481 RESID 76 (L): H 8.950 8.950 8.940 0.010 RESID 77 (R): N 122.600 122.600 125.454 -2.854 RESID 77 (R): HA 4.900 4.900 4.919 -0.019 RESID 77 (R): C 174.700 174.700 173.767 0.933 RESID 77 (R): CA 54.000 54.000 54.875 -0.875 RESID 77 (R): CB 32.300 32.300 30.933 1.367 RESID 77 (R): H 7.530 7.530 8.610 -1.080 RESID 78 (V): N 127.400 127.400 126.055 1.345 RESID 78 (V): HA 5.280 5.280 4.985 0.295 RESID 78 (V): C 174.200 174.200 174.465 -0.265 RESID 78 (V): CA 61.200 61.200 61.172 0.028 RESID 78 (V): CB 33.400 33.400 33.885 -0.485 RESID 78 (V): H 9.530 9.530 8.376 1.154 RESID 79 (E): N 121.500 121.500 124.423 -2.923 RESID 79 (E): HA 4.710 4.710 4.817 -0.107 RESID 79 (E): C 174.600 174.600 174.139 0.461 RESID 79 (E): CA 53.900 53.900 54.301 -0.401 RESID 79 (E): CB 34.400 34.400 33.764 0.636 RESID 79 (E): H 8.960 8.960 9.050 -0.090 RESID 80 (V): N 120.800 120.800 117.034 3.766 RESID 80 (V): HA 4.370 4.370 4.169 0.201 RESID 80 (V): CA 61.000 61.000 59.310 1.690 RESID 80 (V): CB 32.100 32.100 31.536 0.564 RESID 80 (V): H 8.390 8.390 8.421 -0.031 RESID 81 (P): HA 4.260 4.260 4.527 -0.267 RESID 81 (P): C 176.100 176.100 176.323 -0.223 RESID 81 (P): CA 63.100 63.100 63.433 -0.333 RESID 81 (P): CB 32.100 32.100 32.212 -0.113 RESID 82 (F): N 121.100 121.100 116.660 4.440 RESID 82 (F): HA 4.290 4.290 4.599 -0.309 RESID 82 (F): C 175.300 175.300 176.102 -0.802 RESID 82 (F): CA 58.100 58.100 57.394 0.706 RESID 82 (F): CB 39.400 39.400 38.672 0.728 RESID 82 (F): H 8.100 8.100 7.441 0.659 RESID 83 (N): N 120.500 120.500 115.451 5.049 RESID 83 (N): HA 4.440 4.440 4.408 0.032 RESID 83 (N): C 174.100 174.100 173.384 0.716 RESID 83 (N): CA 52.700 52.700 53.555 -0.855 RESID 83 (N): CB 38.700 38.700 38.208 0.492 RESID 83 (N): H 8.070 8.070 8.187 -0.117 RESID 84 (A): N 124.200 124.200 118.465 5.735 RESID 84 (A): HA 4.080 4.080 4.786 -0.706 RESID 84 (A): C 177.100 177.100 176.011 1.089 RESID 84 (A): CA 52.400 52.400 51.837 0.564 RESID 84 (A): CB 19.100 19.100 21.421 -2.321 RESID 84 (A): H 7.940 7.940 8.017 -0.077 RESID 85 (R): N 119.900 119.900 124.062 -4.162 RESID 85 (R): HA 4.150 4.150 4.551 -0.401 RESID 85 (R): C 175.200 175.200 174.684 0.516 RESID 85 (R): CA 56.000 56.000 55.877 0.123 RESID 85 (R): CB 30.800 30.800 32.415 -1.615 RESID 85 (R): H 8.010 8.010 8.727 -0.717 N HA C CA CB H RESID 1 (M): 3.298 -0.250 1.270 0.753 -2.858 0.456 RESID 2 (V): 0.829 -0.372 1.285 0.017 -0.567 -0.157 RESID 3 (I): -2.649 -0.308 0.327 -0.170 -2.107 0.057 RESID 4 (R): 1.425 -0.307 0.140 0.686 -0.250 -0.142 RESID 5 (E): 2.226 0.198 0.663 -0.110 0.239 -0.193 RESID 6 (S): 2.732 0.107 1.270 -0.354 0.339 0.066 RESID 7 (V): -0.725 -0.065 0.388 0.783 -1.023 -0.365 RESID 8 (S): -3.130 -0.240 -0.860 0.739 -0.014 0.027 RESID 9 (R): 3.222 0.650 0.722 0.233 0.242 -0.770 RESID 10 (I): -4.746 0.491 -0.892 -1.052 -1.703 0.857 RESID 11 (Y): -4.701 -0.271 -0.577 -0.404 -0.139 0.173 RESID 12 (V): -2.674 -0.641 0.212 0.612 -0.829 -0.098 RESID 13 (G): -1.256 ----- -0.370 -0.118 ----- 0.687 RESID 14 (N): -1.834 -0.025 0.889 -1.044 -0.119 0.462 RESID 15 (L): 0.415 0.100 ----- 3.402 -0.510 -0.187 RESID 16 (P): ----- -0.515 -6.077 -0.459 0.115 ----- RESID 17 (S): -1.735 0.228 0.355 -0.742 1.259 -0.385 RESID 18 (H): 0.618 0.243 2.097 -0.850 -1.095 0.913 RESID 19 (V): -4.500 0.263 -0.632 -0.333 0.470 -1.368 RESID 20 (S): -2.990 0.261 0.452 -1.797 1.855 0.881 RESID 21 (S): -1.311 -0.215 -0.035 1.032 3.825 0.246 RESID 22 (R): 0.401 -0.213 -0.504 -0.482 -0.001 -0.480 RESID 23 (D): -2.009 -0.024 0.580 -0.268 0.604 -0.084 RESID 24 (V): -0.309 -0.398 0.252 1.232 -0.351 -0.690 RESID 25 (E): -0.104 -0.365 -0.357 0.822 0.191 0.644 RESID 26 (N): -2.957 -0.184 -0.224 -0.084 -0.603 0.158 RESID 27 (E): -1.269 0.010 -2.857 -2.045 -0.406 -0.736 RESID 28 (F): -2.691 0.613 -0.930 0.232 2.020 -0.301 RESID 29 (R): 1.776 0.421 -1.515 -1.359 -0.775 0.035 RESID 30 (K): -3.358 -0.284 -1.421 -0.849 -0.892 -0.284 RESID 31 (Y): 2.561 -0.068 -1.256 1.924 -0.280 -0.160 RESID 32 (G): -0.671 ----- 3.666 -0.141 ----- -0.138 RESID 33 (N): -2.941 0.041 1.450 0.205 -0.111 0.469 RESID 34 (I): 2.604 -0.551 0.534 -0.075 1.379 -0.630 RESID 35 (L): -0.984 -0.390 0.507 0.652 0.752 -0.108 RESID 36 (K): -3.133 -0.322 -0.166 0.372 1.228 -0.668 RESID 37 (C): 0.404 -0.339 -1.725 -0.068 -2.906 -0.212 RESID 38 (D): 0.595 0.015 0.088 -0.141 0.344 -0.570 RESID 39 (V): -1.326 0.010 -0.709 -0.220 0.217 -0.107 RESID 40 (K): -0.017 -0.338 -1.520 -0.352 1.218 0.223 RESID 41 (K): -6.026 0.236 1.429 -0.671 0.725 -0.586 RESID 42 (T): -7.037 -0.067 0.420 0.029 1.646 0.352 RESID 43 (V): -3.431 -0.064 0.652 0.946 -0.021 0.104 RESID 44 (S): -1.577 -0.027 -0.578 -0.799 -0.367 0.012 RESID 45 (G): 1.201 ----- -0.124 0.469 ----- 0.207 RESID 46 (A): 1.265 0.032 0.834 0.554 -0.339 -0.258 RESID 47 (A): -0.784 0.704 0.411 0.452 0.874 0.246 RESID 48 (F): -0.764 -0.640 -3.002 -0.013 -2.357 0.325 RESID 49 (A): -2.272 0.564 0.767 -1.485 1.266 0.307 RESID 50 (F): -7.829 0.144 2.709 0.504 -0.441 -0.728 RESID 51 (I): -4.400 -0.047 -0.220 0.021 0.812 0.035 RESID 52 (E): -1.991 -0.049 0.034 0.332 -0.076 -0.131 RESID 53 (F): 2.274 -0.592 -0.578 4.297 -0.229 0.716 RESID 54 (E): 1.953 -0.312 -1.110 0.909 0.443 -0.459 RESID 55 (D): -3.263 -0.028 0.972 -0.810 0.422 0.710 RESID 56 (A): 0.745 -0.217 1.518 0.543 0.081 0.145 RESID 57 (R): 1.778 -0.320 1.032 0.663 -0.185 0.455 RESID 58 (D): 1.407 -0.347 -0.760 -0.363 -0.754 -1.314 RESID 59 (A): -1.764 -0.693 -0.162 -0.127 0.185 -1.535 RESID 60 (A): -2.578 -0.189 1.324 -0.083 -0.690 -0.163 RESID 61 (D): 1.070 -0.100 -1.285 -0.956 -0.516 -0.282 RESID 62 (A): -0.003 -1.585 0.001 0.302 1.377 0.301 RESID 63 (I): -1.576 -0.669 0.884 2.515 0.988 -0.472 RESID 64 (K): -1.563 -0.417 0.864 0.657 0.627 -0.297 RESID 65 (E): -6.791 0.006 0.573 -0.056 1.005 -0.125 RESID 66 (K): -2.897 -0.051 1.519 -0.918 0.322 0.290 RESID 67 (D): -1.584 -0.336 0.666 3.199 -0.157 0.096 RESID 68 (G): 6.161 ----- -1.290 1.342 ----- -0.204 RESID 69 (C): -0.729 -0.829 -1.666 -0.144 0.283 -0.190 RESID 70 (D): -3.422 -0.174 2.106 1.212 -2.330 -0.076 RESID 71 (F): 6.459 -0.229 -0.783 -0.741 -0.693 0.962 RESID 72 (E): -2.194 -0.154 -0.670 0.473 -0.899 0.550 RESID 73 (G): -0.942 ----- -0.067 0.575 ----- -0.138 RESID 74 (N): 1.221 -0.113 0.037 -1.622 -0.618 -0.418 RESID 75 (K): -2.956 -0.030 1.408 -0.366 -0.408 -0.257 RESID 76 (L): 2.007 -0.119 3.423 -0.473 -1.481 0.010 RESID 77 (R): -2.854 -0.019 0.933 -0.875 1.367 -1.080 RESID 78 (V): 1.345 0.295 -0.265 0.028 -0.485 1.154 RESID 79 (E): -2.923 -0.107 0.461 -0.401 0.636 -0.090 RESID 80 (V): 3.766 0.201 ----- 1.690 0.564 -0.031 RESID 81 (P): ----- -0.267 -0.223 -0.333 -0.113 ----- RESID 82 (F): 4.440 -0.309 -0.802 0.706 0.728 0.659 RESID 83 (N): 5.049 0.032 0.716 -0.855 0.492 -0.117 RESID 84 (A): 5.735 -0.706 1.089 0.564 -2.321 -0.077 RESID 85 (R): -4.162 -0.401 0.516 0.123 -1.615 -0.717 DATA CS_STAT_INFO N RMS: 3.004 ppm Count: 83 Average Difference: 0.739 +/- 2.929 ppm DATA CS_STAT_INFO HA RMS: 0.412 ppm Count: 91 Average Difference: 0.114 +/- 0.398 ppm DATA CS_STAT_INFO C RMS: 1.346 ppm Count: 84 Average Difference: -0.108 +/- 1.349 ppm DATA CS_STAT_INFO CA RMS: 1.056 ppm Count: 86 Average Difference: -0.115 +/- 1.056 ppm DATA CS_STAT_INFO CB RMS: 1.109 ppm Count: 81 Average Difference: 0.041 +/- 1.115 ppm DATA CS_STAT_INFO HN RMS: 0.517 ppm Count: 83 Average Difference: 0.055 +/- 0.518 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 0 (H): HA 4.590 4.590 4.751 -0.161 RESID 0 (H): C 174.000 174.000 173.305 0.695 RESID 0 (H): CA 55.300 55.300 55.514 -0.214 RESID 0 (H): CB 29.300 29.300 32.124 -2.824 RESID 1 (M): N 122.300 122.300 120.665 1.635 RESID 1 (M): HA 4.340 4.340 4.864 -0.524 RESID 1 (M): C 175.600 175.600 174.434 1.166 RESID 1 (M): CA 55.600 55.600 55.393 0.207 RESID 1 (M): CB 32.800 32.800 34.277 -1.477 RESID 1 (M): H 8.320 8.320 8.626 -0.306 RESID 2 (V): N 123.700 123.700 125.003 -1.303 RESID 2 (V): HA 3.960 3.960 4.486 -0.526 RESID 2 (V): C 175.600 175.600 173.985 1.615 RESID 2 (V): CA 62.300 62.300 62.356 -0.056 RESID 2 (V): CB 32.800 32.800 33.457 -0.657 RESID 2 (V): H 8.220 8.220 8.400 -0.180 RESID 3 (I): N 125.800 125.800 127.816 -2.016 RESID 3 (I): HA 4.050 4.050 4.741 -0.691 RESID 3 (I): C 175.800 175.800 173.999 1.801 RESID 3 (I): CA 60.700 60.700 61.006 -0.306 RESID 3 (I): CB 38.300 38.300 39.975 -1.675 RESID 3 (I): H 8.250 8.250 8.590 -0.340 RESID 4 (R): N 126.200 126.200 126.777 -0.577 RESID 4 (R): HA 4.180 4.180 4.688 -0.508 RESID 4 (R): C 175.900 175.900 174.917 0.983 RESID 4 (R): CA 56.000 56.000 55.720 0.280 RESID 4 (R): CB 30.700 30.700 32.553 -1.853 RESID 4 (R): H 8.380 8.380 8.684 -0.304 RESID 5 (E): N 122.400 122.400 121.449 0.951 RESID 5 (E): HA 4.140 4.140 4.033 0.107 RESID 5 (E): C 176.100 176.100 175.888 0.212 RESID 5 (E): CA 56.600 56.600 57.127 -0.527 RESID 5 (E): CB 30.300 30.300 29.124 1.176 RESID 5 (E): H 8.410 8.410 8.743 -0.333 RESID 6 (S): N 116.900 116.900 113.636 3.264 RESID 6 (S): HA 4.350 4.350 4.500 -0.150 RESID 6 (S): C 174.300 174.300 173.768 0.532 RESID 6 (S): CA 58.200 58.200 58.149 0.051 RESID 6 (S): CB 63.800 63.800 63.749 0.051 RESID 6 (S): H 8.350 8.350 7.973 0.377 RESID 7 (V): N 119.700 119.700 117.519 2.181 RESID 7 (V): HA 4.300 4.300 3.770 0.530 RESID 7 (V): C 175.500 175.500 174.352 1.148 RESID 7 (V): CA 61.700 61.700 62.918 -1.218 RESID 7 (V): CB 32.800 32.800 31.714 1.086 RESID 7 (V): H 7.960 7.960 7.575 0.385 RESID 8 (S): N 117.700 117.700 122.387 -4.687 RESID 8 (S): HA 4.240 4.240 5.111 -0.871 RESID 8 (S): C 172.500 172.500 173.005 -0.505 RESID 8 (S): CA 58.500 58.500 58.770 -0.270 RESID 8 (S): CB 63.600 63.600 63.917 -0.317 RESID 8 (S): H 8.470 8.470 8.657 -0.187 RESID 9 (R): N 123.200 123.200 122.531 0.669 RESID 9 (R): HA 5.500 5.500 5.145 0.355 RESID 9 (R): C 175.000 175.000 175.227 -0.227 RESID 9 (R): CA 54.300 54.300 53.826 0.474 RESID 9 (R): CB 33.400 33.400 33.226 0.174 RESID 9 (R): H 7.500 7.500 8.364 -0.864 RESID 10 (I): N 114.600 114.600 119.797 -5.197 RESID 10 (I): HA 4.900 4.900 4.253 0.647 RESID 10 (I): C 173.000 173.000 174.444 -1.444 RESID 10 (I): CA 59.000 59.000 60.364 -1.364 RESID 10 (I): CB 40.900 40.900 41.448 -0.548 RESID 10 (I): H 8.910 8.910 8.341 0.569 RESID 11 (Y): N 123.600 123.600 129.040 -5.440 RESID 11 (Y): HA 4.940 4.940 4.424 0.516 RESID 11 (Y): C 173.000 173.000 173.549 -0.549 RESID 11 (Y): CA 55.900 55.900 57.052 -1.152 RESID 11 (Y): CB 40.900 40.900 39.366 1.534 RESID 11 (Y): H 9.000 9.000 8.617 0.383 RESID 12 (V): N 126.400 126.400 127.987 -1.587 RESID 12 (V): HA 4.560 4.560 4.771 -0.211 RESID 12 (V): C 174.100 174.100 174.959 -0.859 RESID 12 (V): CA 60.200 60.200 60.341 -0.141 RESID 12 (V): CB 33.400 33.400 34.039 -0.639 RESID 12 (V): H 8.390 8.390 8.280 0.110 RESID 13 (G): N 112.700 112.700 112.175 0.525 RESID 13 (G): C 173.100 173.100 173.280 -0.180 RESID 13 (G): CA 43.300 43.300 44.268 -0.968 RESID 13 (G): H 9.570 9.570 8.789 0.781 RESID 14 (N): N 114.100 114.100 115.544 -1.444 RESID 14 (N): HA 4.270 4.270 4.190 0.080 RESID 14 (N): C 175.800 175.800 175.181 0.619 RESID 14 (N): CA 53.600 53.600 54.399 -0.799 RESID 14 (N): CB 37.700 37.700 37.027 0.673 RESID 14 (N): H 8.730 8.730 8.217 0.512 RESID 15 (L): N 116.000 116.000 116.898 -0.898 RESID 15 (L): HA 4.990 4.990 4.855 0.135 RESID 15 (L): CA 55.600 55.600 52.800 2.800 RESID 15 (L): CB 41.600 41.600 42.117 -0.517 RESID 15 (L): H 7.240 7.240 7.247 -0.007 RESID 16 (P): HA 4.070 4.070 4.591 -0.521 RESID 16 (P): C 171.500 171.500 177.496 -5.996 RESID 16 (P): CA 62.500 62.500 63.044 -0.544 RESID 16 (P): CB 32.000 32.000 31.873 0.127 RESID 17 (S): N 115.200 115.200 116.940 -1.740 RESID 17 (S): HA 4.310 4.310 4.072 0.238 RESID 17 (S): C 174.200 174.200 174.037 0.163 RESID 17 (S): CA 58.200 58.200 59.299 -1.099 RESID 17 (S): CB 63.900 63.900 62.407 1.493 RESID 17 (S): H 8.400 8.400 8.615 -0.215 RESID 18 (H): N 120.600 120.600 119.963 0.637 RESID 18 (H): HA 4.550 4.550 4.282 0.268 RESID 18 (H): C 175.100 175.100 174.045 1.055 RESID 18 (H): CA 55.500 55.500 56.529 -1.029 RESID 18 (H): CB 29.300 29.300 29.739 -0.440 RESID 18 (H): H 8.510 8.510 7.745 0.765 RESID 19 (V): N 116.400 116.400 120.171 -3.771 RESID 19 (V): HA 4.260 4.260 4.192 0.068 RESID 19 (V): C 174.000 174.000 174.520 -0.520 RESID 19 (V): CA 61.900 61.900 61.457 0.443 RESID 19 (V): CB 32.600 32.600 32.599 0.001 RESID 19 (V): H 6.830 6.830 7.913 -1.083 RESID 20 (S): N 119.000 119.000 121.113 -2.113 RESID 20 (S): HA 4.710 4.710 4.392 0.318 RESID 20 (S): C 175.900 175.900 174.986 0.914 RESID 20 (S): CA 55.800 55.800 57.584 -1.784 RESID 20 (S): CB 66.600 66.600 65.022 1.579 RESID 20 (S): H 8.850 8.850 7.961 0.889 RESID 21 (S): N 117.600 117.600 117.867 -0.267 RESID 21 (S): HA 3.880 3.880 4.123 -0.243 RESID 21 (S): C 176.200 176.200 176.332 -0.132 RESID 21 (S): CA 62.300 62.300 62.073 0.227 RESID 21 (S): CB 66.800 66.800 63.124 3.676 RESID 21 (S): H 9.100 9.100 8.781 0.319 RESID 22 (R): N 121.200 121.200 119.158 2.042 RESID 22 (R): HA 3.990 3.990 4.090 -0.100 RESID 22 (R): C 177.900 177.900 177.625 0.275 RESID 22 (R): CA 58.700 58.700 59.044 -0.344 RESID 22 (R): CB 29.600 29.600 29.760 -0.160 RESID 22 (R): H 7.990 7.990 8.383 -0.393 RESID 23 (D): N 118.800 118.800 120.290 -1.490 RESID 23 (D): HA 4.390 4.390 4.472 -0.082 RESID 23 (D): C 179.200 179.200 178.926 0.274 RESID 23 (D): CA 57.300 57.300 57.662 -0.362 RESID 23 (D): CB 41.000 41.000 40.584 0.416 RESID 23 (D): H 7.510 7.510 7.632 -0.122 RESID 24 (V): N 119.600 119.600 119.394 0.206 RESID 24 (V): HA 3.370 3.370 3.971 -0.601 RESID 24 (V): C 177.500 177.500 178.398 -0.898 RESID 24 (V): CA 66.900 66.900 66.053 0.847 RESID 24 (V): CB 31.400 31.400 31.009 0.392 RESID 24 (V): H 7.470 7.470 8.276 -0.806 RESID 25 (E): N 121.300 121.300 121.056 0.244 RESID 25 (E): HA 3.570 3.570 4.058 -0.488 RESID 25 (E): C 178.400 178.400 179.301 -0.901 RESID 25 (E): CA 60.600 60.600 59.772 0.828 RESID 25 (E): CB 29.600 29.600 29.597 0.003 RESID 25 (E): H 8.610 8.610 8.228 0.382 RESID 26 (N): N 114.900 114.900 117.476 -2.576 RESID 26 (N): HA 4.310 4.310 4.595 -0.285 RESID 26 (N): C 177.400 177.400 177.598 -0.198 RESID 26 (N): CA 55.900 55.900 55.921 -0.021 RESID 26 (N): CB 37.900 37.900 38.645 -0.745 RESID 26 (N): H 8.230 8.230 8.175 0.055 RESID 27 (E): N 118.900 118.900 121.254 -2.354 RESID 27 (E): HA 4.140 4.140 4.057 0.083 RESID 27 (E): C 176.400 176.400 179.331 -2.931 RESID 27 (E): CA 57.400 57.400 59.666 -2.266 RESID 27 (E): CB 29.400 29.400 29.769 -0.369 RESID 27 (E): H 7.380 7.380 8.186 -0.806 RESID 28 (F): N 113.900 113.900 116.825 -2.925 RESID 28 (F): HA 4.550 4.550 4.699 -0.149 RESID 28 (F): C 176.300 176.300 177.491 -1.191 RESID 28 (F): CA 60.000 60.000 60.891 -0.891 RESID 28 (F): CB 40.800 40.800 39.291 1.509 RESID 28 (F): H 7.690 7.690 8.347 -0.657 RESID 29 (R): N 121.500 121.500 121.288 0.212 RESID 29 (R): HA 4.410 4.410 4.573 -0.163 RESID 29 (R): C 177.100 177.100 177.823 -0.723 RESID 29 (R): CA 58.200 58.200 58.459 -0.259 RESID 29 (R): CB 29.300 29.300 29.845 -0.545 RESID 29 (R): H 8.170 8.170 8.022 0.148 RESID 30 (K): N 117.200 117.200 117.869 -0.669 RESID 30 (K): HA 3.830 3.830 4.115 -0.285 RESID 30 (K): C 177.100 177.100 177.645 -0.545 RESID 30 (K): CA 57.800 57.800 58.454 -0.654 RESID 30 (K): CB 31.100 31.100 31.965 -0.865 RESID 30 (K): H 7.630 7.630 7.850 -0.220 RESID 31 (Y): N 117.300 117.300 117.691 -0.391 RESID 31 (Y): HA 4.150 4.150 4.429 -0.279 RESID 31 (Y): C 174.400 174.400 176.573 -2.173 RESID 31 (Y): CA 59.900 59.900 59.293 0.607 RESID 31 (Y): CB 37.900 37.900 39.806 -1.906 RESID 31 (Y): H 7.400 7.400 7.398 0.002 RESID 32 (G): N 104.200 104.200 104.660 -0.460 RESID 32 (G): C 177.000 177.000 172.330 4.670 RESID 32 (G): CA 44.500 44.500 44.402 0.098 RESID 32 (G): H 7.260 7.260 8.178 -0.918 RESID 33 (N): N 115.300 115.300 119.922 -4.622 RESID 33 (N): HA 4.440 4.440 4.870 -0.430 RESID 33 (N): C 175.500 175.500 174.610 0.890 RESID 33 (N): CA 54.300 54.300 52.740 1.560 RESID 33 (N): CB 38.400 38.400 38.614 -0.214 RESID 33 (N): H 8.410 8.410 8.360 0.050 RESID 34 (I): N 126.800 126.800 125.141 1.659 RESID 34 (I): HA 3.790 3.790 4.265 -0.475 RESID 34 (I): C 175.600 175.600 174.987 0.613 RESID 34 (I): CA 61.300 61.300 61.162 0.138 RESID 34 (I): CB 40.000 40.000 38.854 1.146 RESID 34 (I): H 8.100 8.100 8.269 -0.169 RESID 35 (L): N 127.400 127.400 129.431 -2.031 RESID 35 (L): HA 4.160 4.160 4.622 -0.462 RESID 35 (L): C 177.200 177.200 176.063 1.137 RESID 35 (L): CA 55.500 55.500 55.579 -0.079 RESID 35 (L): CB 42.700 42.700 43.487 -0.787 RESID 35 (L): H 8.760 8.760 8.843 -0.083 RESID 36 (K): N 116.900 116.900 119.556 -2.656 RESID 36 (K): HA 4.240 4.240 4.478 -0.238 RESID 36 (K): C 173.600 173.600 173.607 -0.007 RESID 36 (K): CA 55.900 55.900 55.484 0.416 RESID 36 (K): CB 36.600 36.600 34.832 1.768 RESID 36 (K): H 7.100 7.100 8.166 -1.066 RESID 37 (C): N 125.300 125.300 124.468 0.832 RESID 37 (C): HA 4.700 4.700 5.100 -0.400 RESID 37 (C): C 171.600 171.600 173.264 -1.664 RESID 37 (C): CA 57.900 57.900 57.752 0.148 RESID 37 (C): CB 27.100 27.100 30.551 -3.451 RESID 37 (C): H 8.630 8.630 9.198 -0.568 RESID 38 (D): N 128.200 128.200 125.908 2.292 RESID 38 (D): HA 4.950 4.950 5.045 -0.095 RESID 38 (D): C 174.300 174.300 174.008 0.292 RESID 38 (D): CA 53.200 53.200 53.309 -0.109 RESID 38 (D): CB 44.300 44.300 44.651 -0.351 RESID 38 (D): H 8.420 8.420 8.938 -0.518 RESID 39 (V): N 123.600 123.600 123.424 0.176 RESID 39 (V): HA 4.300 4.300 4.604 -0.304 RESID 39 (V): C 175.000 175.000 174.633 0.367 RESID 39 (V): CA 61.700 61.700 60.337 1.363 RESID 39 (V): CB 33.100 33.100 33.385 -0.285 RESID 39 (V): H 8.420 8.420 8.545 -0.125 RESID 40 (K): N 128.900 128.900 129.718 -0.818 RESID 40 (K): HA 4.320 4.320 4.724 -0.404 RESID 40 (K): C 173.700 173.700 175.330 -1.630 RESID 40 (K): CA 53.900 53.900 53.934 -0.033 RESID 40 (K): CB 35.500 35.500 35.279 0.221 RESID 40 (K): H 8.650 8.650 8.490 0.160 RESID 41 (K): N 117.800 117.800 120.956 -3.156 RESID 41 (K): HA 4.980 4.980 4.749 0.231 RESID 41 (K): C 177.800 177.800 175.552 2.248 RESID 41 (K): CA 54.600 54.600 54.325 0.275 RESID 41 (K): CB 35.000 35.000 34.593 0.407 RESID 41 (K): H 7.920 7.920 8.316 -0.396 RESID 42 (T): N 113.000 113.000 115.563 -2.563 RESID 42 (T): HA 4.680 4.680 4.704 -0.024 RESID 42 (T): C 176.900 176.900 176.317 0.583 RESID 42 (T): CA 60.200 60.200 60.306 -0.106 RESID 42 (T): CB 71.600 71.600 69.945 1.655 RESID 42 (T): H 8.640 8.640 8.184 0.456 RESID 43 (V): N 120.000 120.000 124.023 -4.023 RESID 43 (V): HA 3.920 3.920 4.042 -0.122 RESID 43 (V): C 177.000 177.000 176.468 0.532 RESID 43 (V): CA 64.700 64.700 63.918 0.782 RESID 43 (V): CB 31.800 31.800 31.841 -0.041 RESID 43 (V): H 8.680 8.680 8.598 0.082 RESID 44 (S): N 113.500 113.500 114.678 -1.178 RESID 44 (S): HA 4.360 4.360 4.409 -0.049 RESID 44 (S): C 174.800 174.800 175.329 -0.529 RESID 44 (S): CA 58.400 58.400 58.822 -0.422 RESID 44 (S): CB 63.500 63.500 63.773 -0.273 RESID 44 (S): H 7.850 7.850 7.822 0.028 RESID 45 (G): N 110.200 110.200 107.721 2.479 RESID 45 (G): C 173.500 173.500 173.754 -0.254 RESID 45 (G): CA 45.300 45.300 44.622 0.678 RESID 45 (G): H 7.810 7.810 7.591 0.219 RESID 46 (A): N 123.700 123.700 121.783 1.917 RESID 46 (A): HA 4.390 4.390 4.383 0.007 RESID 46 (A): C 176.100 176.100 175.155 0.945 RESID 46 (A): CA 51.900 51.900 51.185 0.715 RESID 46 (A): CB 19.800 19.800 20.242 -0.442 RESID 46 (A): H 7.470 7.470 7.698 -0.228 RESID 47 (A): N 123.100 123.100 122.496 0.604 RESID 47 (A): HA 5.200 5.200 4.454 0.746 RESID 47 (A): C 176.100 176.100 175.317 0.783 RESID 47 (A): CA 50.900 50.900 50.358 0.542 RESID 47 (A): CB 21.900 21.900 21.925 -0.025 RESID 47 (A): H 8.350 8.350 7.870 0.480 RESID 48 (F): N 118.300 118.300 118.007 0.293 RESID 48 (F): HA 5.030 5.030 4.947 0.083 RESID 48 (F): C 171.600 171.600 174.003 -2.403 RESID 48 (F): CA 55.700 55.700 56.112 -0.412 RESID 48 (F): CB 41.200 41.200 43.411 -2.211 RESID 48 (F): H 8.550 8.550 8.767 -0.217 RESID 49 (A): N 120.000 120.000 122.378 -2.378 RESID 49 (A): HA 5.330 5.330 4.770 0.560 RESID 49 (A): C 175.500 175.500 174.938 0.562 RESID 49 (A): CA 49.300 49.300 50.401 -1.101 RESID 49 (A): CB 23.700 23.700 22.273 1.427 RESID 49 (A): H 9.130 9.130 8.603 0.527 RESID 50 (F): N 115.900 115.900 122.495 -6.595 RESID 50 (F): HA 5.600 5.600 5.533 0.067 RESID 50 (F): C 176.000 176.000 174.002 1.998 RESID 50 (F): CA 56.500 56.500 54.901 1.599 RESID 50 (F): CB 42.200 42.200 42.142 0.059 RESID 50 (F): H 8.100 8.100 9.062 -0.962 RESID 51 (I): N 122.800 122.800 125.457 -2.657 RESID 51 (I): HA 4.450 4.450 4.224 0.226 RESID 51 (I): C 173.700 173.700 173.863 -0.163 RESID 51 (I): CA 60.200 60.200 60.645 -0.445 RESID 51 (I): CB 40.700 40.700 39.362 1.338 RESID 51 (I): H 8.570 8.570 8.878 -0.308 RESID 52 (E): N 126.200 126.200 128.968 -2.768 RESID 52 (E): HA 4.770 4.770 5.080 -0.310 RESID 52 (E): C 175.300 175.300 175.127 0.173 RESID 52 (E): CA 54.700 54.700 53.775 0.925 RESID 52 (E): CB 31.500 31.500 31.469 0.031 RESID 52 (E): H 8.560 8.560 8.609 -0.049 RESID 53 (F): N 125.500 125.500 123.942 1.558 RESID 53 (F): HA 4.800 4.800 5.384 -0.584 RESID 53 (F): C 175.400 175.400 174.573 0.827 RESID 53 (F): CA 58.200 58.200 54.406 3.794 RESID 53 (F): CB 40.900 40.900 40.476 0.424 RESID 53 (F): H 8.790 8.790 7.986 0.804 RESID 54 (E): N 120.500 120.500 119.515 0.985 RESID 54 (E): HA 3.930 3.930 4.213 -0.283 RESID 54 (E): C 175.300 175.300 175.939 -0.639 RESID 54 (E): CA 59.100 59.100 58.540 0.560 RESID 54 (E): CB 30.800 30.800 30.773 0.027 RESID 54 (E): H 8.180 8.180 8.750 -0.570 RESID 55 (D): N 117.100 117.100 117.759 -0.659 RESID 55 (D): HA 4.920 4.920 4.806 0.114 RESID 55 (D): C 176.400 176.400 175.107 1.293 RESID 55 (D): CA 52.400 52.400 53.300 -0.900 RESID 55 (D): CB 44.400 44.400 42.554 1.846 RESID 55 (D): H 8.590 8.590 8.020 0.570 RESID 56 (A): N 128.700 128.700 125.777 2.923 RESID 56 (A): HA 3.830 3.830 3.820 0.010 RESID 56 (A): C 179.800 179.800 178.141 1.659 RESID 56 (A): CA 55.200 55.200 54.188 1.012 RESID 56 (A): CB 18.900 18.900 19.067 -0.167 RESID 56 (A): H 8.820 8.820 8.422 0.398 RESID 57 (R): N 119.000 119.000 117.657 1.343 RESID 57 (R): HA 3.890 3.890 4.101 -0.210 RESID 57 (R): C 178.000 178.000 176.349 1.651 RESID 57 (R): CA 58.900 58.900 58.337 0.563 RESID 57 (R): CB 29.300 29.300 29.513 -0.213 RESID 57 (R): H 8.910 8.910 8.477 0.433 RESID 58 (D): N 120.700 120.700 116.882 3.818 RESID 58 (D): HA 4.090 4.090 4.498 -0.408 RESID 58 (D): C 176.700 176.700 177.695 -0.995 RESID 58 (D): CA 56.500 56.500 56.833 -0.333 RESID 58 (D): CB 39.900 39.900 40.544 -0.643 RESID 58 (D): H 7.090 7.090 8.321 -1.231 RESID 59 (A): N 119.600 119.600 122.245 -2.645 RESID 59 (A): HA 3.080 3.080 4.093 -1.013 RESID 59 (A): C 178.100 178.100 178.652 -0.552 RESID 59 (A): CA 54.300 54.300 54.143 0.157 RESID 59 (A): CB 18.400 18.400 17.973 0.427 RESID 59 (A): H 6.520 6.520 7.713 -1.193 RESID 60 (A): N 117.700 117.700 120.797 -3.097 RESID 60 (A): HA 3.830 3.830 4.052 -0.222 RESID 60 (A): C 180.900 180.900 179.147 1.753 RESID 60 (A): CA 54.900 54.900 54.836 0.064 RESID 60 (A): CB 17.700 17.700 18.305 -0.605 RESID 60 (A): H 7.410 7.410 7.818 -0.408 RESID 61 (D): N 119.900 119.900 119.248 0.652 RESID 61 (D): HA 4.210 4.210 4.322 -0.112 RESID 61 (D): C 176.700 176.700 177.695 -0.995 RESID 61 (D): CA 57.100 57.100 57.810 -0.710 RESID 61 (D): CB 40.100 40.100 40.635 -0.535 RESID 61 (D): H 7.610 7.610 7.729 -0.119 RESID 62 (A): N 122.100 122.100 121.924 0.176 RESID 62 (A): HA 2.420 2.420 3.454 -1.034 RESID 62 (A): C 179.300 179.300 179.495 -0.195 RESID 62 (A): CA 54.600 54.600 54.297 0.303 RESID 62 (A): CB 19.100 19.100 17.527 1.573 RESID 62 (A): H 7.470 7.470 6.986 0.484 RESID 63 (I): N 116.900 116.900 117.910 -1.010 RESID 63 (I): HA 3.240 3.240 3.866 -0.626 RESID 63 (I): C 177.800 177.800 176.568 1.232 RESID 63 (I): CA 65.600 65.600 63.559 2.041 RESID 63 (I): CB 38.900 38.900 37.926 0.974 RESID 63 (I): H 7.620 7.620 7.893 -0.273 RESID 64 (K): N 117.500 117.500 117.278 0.222 RESID 64 (K): HA 3.900 3.900 4.177 -0.277 RESID 64 (K): C 178.900 178.900 177.965 0.935 RESID 64 (K): CA 58.800 58.800 57.710 1.090 RESID 64 (K): CB 32.600 32.600 32.325 0.275 RESID 64 (K): H 7.510 7.510 7.609 -0.099 RESID 65 (E): N 113.700 113.700 118.150 -4.450 RESID 65 (E): HA 4.160 4.160 4.324 -0.164 RESID 65 (E): C 178.300 178.300 177.617 0.683 RESID 65 (E): CA 58.300 58.300 57.574 0.726 RESID 65 (E): CB 30.700 30.700 29.736 0.964 RESID 65 (E): H 7.900 7.900 7.924 -0.024 RESID 66 (K): N 114.500 114.500 118.719 -4.219 RESID 66 (K): HA 4.470 4.470 4.464 0.006 RESID 66 (K): C 177.500 177.500 175.917 1.583 RESID 66 (K): CA 54.400 54.400 55.059 -0.659 RESID 66 (K): CB 33.000 33.000 31.998 1.002 RESID 66 (K): H 8.060 8.060 7.779 0.281 RESID 67 (D): N 118.800 118.800 118.659 0.141 RESID 67 (D): HA 4.220 4.220 4.504 -0.284 RESID 67 (D): C 177.700 177.700 177.889 -0.189 RESID 67 (D): CA 58.400 58.400 55.530 2.870 RESID 67 (D): CB 41.400 41.400 41.332 0.068 RESID 67 (D): H 7.750 7.750 7.349 0.401 RESID 68 (G): N 115.800 115.800 112.026 3.774 RESID 68 (G): C 173.800 173.800 174.550 -0.750 RESID 68 (G): CA 45.900 45.900 44.742 1.159 RESID 68 (G): H 8.510 8.510 8.862 -0.352 RESID 69 (C): N 119.200 119.200 120.012 -0.812 RESID 69 (C): HA 4.160 4.160 5.000 -0.840 RESID 69 (C): C 172.600 172.600 174.707 -2.107 RESID 69 (C): CA 58.000 58.000 58.157 -0.157 RESID 69 (C): CB 28.700 28.700 28.309 0.391 RESID 69 (C): H 7.890 7.890 8.005 -0.115 RESID 70 (D): N 122.300 122.300 125.472 -3.172 RESID 70 (D): HA 4.830 4.830 5.064 -0.234 RESID 70 (D): C 176.400 176.400 174.395 2.005 RESID 70 (D): CA 54.700 54.700 53.722 0.978 RESID 70 (D): CB 42.700 42.700 44.931 -2.231 RESID 70 (D): H 8.400 8.400 8.585 -0.185 RESID 71 (F): N 127.800 127.800 118.263 9.537 RESID 71 (F): HA 4.600 4.600 5.115 -0.515 RESID 71 (F): C 173.600 173.600 174.575 -0.975 RESID 71 (F): CA 56.800 56.800 56.776 0.024 RESID 71 (F): CB 40.700 40.700 41.704 -1.004 RESID 71 (F): H 9.430 9.430 7.986 1.444 RESID 72 (E): N 123.600 123.600 124.200 -0.600 RESID 72 (E): HA 3.540 3.540 4.111 -0.571 RESID 72 (E): C 175.500 175.500 176.028 -0.528 RESID 72 (E): CA 56.700 56.700 56.672 0.028 RESID 72 (E): CB 27.300 27.300 28.601 -1.301 RESID 72 (E): H 8.930 8.930 9.229 -0.299 RESID 73 (G): N 105.100 105.100 106.104 -1.004 RESID 73 (G): C 174.100 174.100 174.006 0.094 RESID 73 (G): CA 45.600 45.600 45.109 0.491 RESID 73 (G): H 8.340 8.340 8.626 -0.286 RESID 74 (N): N 121.000 121.000 119.744 1.256 RESID 74 (N): HA 4.760 4.760 4.839 -0.079 RESID 74 (N): C 174.000 174.000 173.564 0.436 RESID 74 (N): CA 50.900 50.900 52.626 -1.726 RESID 74 (N): CB 39.700 39.700 40.843 -1.143 RESID 74 (N): H 7.740 7.740 8.103 -0.363 RESID 75 (K): N 121.300 121.300 123.310 -2.010 RESID 75 (K): HA 4.470 4.470 4.425 0.045 RESID 75 (K): C 176.900 176.900 175.491 1.409 RESID 75 (K): CA 55.300 55.300 56.047 -0.747 RESID 75 (K): CB 31.900 31.900 32.267 -0.367 RESID 75 (K): H 8.410 8.410 8.657 -0.247 RESID 76 (L): N 127.500 127.500 125.878 1.622 RESID 76 (L): HA 4.430 4.430 4.616 -0.186 RESID 76 (L): C 177.600 177.600 174.188 3.412 RESID 76 (L): CA 55.300 55.300 55.375 -0.075 RESID 76 (L): CB 43.100 43.100 44.458 -1.358 RESID 76 (L): H 8.950 8.950 8.829 0.121 RESID 77 (R): N 122.600 122.600 124.943 -2.343 RESID 77 (R): HA 4.900 4.900 4.715 0.185 RESID 77 (R): C 174.700 174.700 174.053 0.647 RESID 77 (R): CA 54.000 54.000 55.054 -1.054 RESID 77 (R): CB 32.300 32.300 30.800 1.500 RESID 77 (R): H 7.530 7.530 8.649 -1.119 RESID 78 (V): N 127.400 127.400 126.921 0.479 RESID 78 (V): HA 5.280 5.280 4.470 0.810 RESID 78 (V): C 174.200 174.200 174.734 -0.534 RESID 78 (V): CA 61.200 61.200 61.465 -0.265 RESID 78 (V): CB 33.400 33.400 33.715 -0.315 RESID 78 (V): H 9.530 9.530 8.472 1.058 RESID 79 (E): N 121.500 121.500 126.193 -4.693 RESID 79 (E): HA 4.710 4.710 4.784 -0.074 RESID 79 (E): C 174.600 174.600 174.618 -0.018 RESID 79 (E): CA 53.900 53.900 54.656 -0.756 RESID 79 (E): CB 34.400 34.400 33.422 0.978 RESID 79 (E): H 8.960 8.960 8.969 -0.009 RESID 80 (V): N 120.800 120.800 117.820 2.980 RESID 80 (V): HA 4.370 4.370 4.489 -0.119 RESID 80 (V): CA 61.000 61.000 59.211 1.789 RESID 80 (V): CB 32.100 32.100 31.913 0.187 RESID 80 (V): H 8.390 8.390 8.653 -0.263 RESID 81 (P): HA 4.260 4.260 4.443 -0.183 RESID 81 (P): C 176.100 176.100 175.486 0.614 RESID 81 (P): CA 63.100 63.100 62.873 0.227 RESID 81 (P): CB 32.100 32.100 31.458 0.642 RESID 82 (F): N 121.100 121.100 121.152 -0.052 RESID 82 (F): HA 4.290 4.290 4.737 -0.447 RESID 82 (F): C 175.300 175.300 174.796 0.504 RESID 82 (F): CA 58.100 58.100 55.959 2.141 RESID 82 (F): CB 39.400 39.400 37.399 2.001 RESID 82 (F): H 8.100 8.100 7.571 0.529 RESID 83 (N): N 120.500 120.500 121.322 -0.822 RESID 83 (N): HA 4.440 4.440 4.829 -0.389 RESID 83 (N): C 174.100 174.100 174.429 -0.329 RESID 83 (N): CA 52.700 52.700 52.631 0.069 RESID 83 (N): CB 38.700 38.700 38.501 0.200 RESID 83 (N): H 8.070 8.070 8.080 -0.010 RESID 84 (A): N 124.200 124.200 119.977 4.223 RESID 84 (A): HA 4.080 4.080 4.578 -0.498 RESID 84 (A): C 177.100 177.100 175.946 1.154 RESID 84 (A): CA 52.400 52.400 52.697 -0.297 RESID 84 (A): CB 19.100 19.100 19.515 -0.415 RESID 84 (A): H 7.940 7.940 7.970 -0.030 RESID 85 (R): N 119.900 119.900 119.664 0.236 RESID 85 (R): HA 4.150 4.150 4.544 -0.394 RESID 85 (R): C 175.200 175.200 175.081 0.119 RESID 85 (R): CA 56.000 56.000 55.843 0.158 RESID 85 (R): CB 30.800 30.800 31.513 -0.713 RESID 85 (R): H 8.010 8.010 8.557 -0.547 N HA C CA CB H RESID 1 (M): 1.635 -0.524 1.166 0.207 -1.477 -0.306 RESID 2 (V): -1.303 -0.526 1.615 -0.056 -0.657 -0.180 RESID 3 (I): -2.016 -0.691 1.801 -0.306 -1.675 -0.340 RESID 4 (R): -0.577 -0.508 0.983 0.280 -1.853 -0.304 RESID 5 (E): 0.951 0.107 0.212 -0.527 1.176 -0.333 RESID 6 (S): 3.264 -0.150 0.532 0.051 0.051 0.377 RESID 7 (V): 2.181 0.530 1.148 -1.218 1.086 0.385 RESID 8 (S): -4.687 -0.871 -0.505 -0.270 -0.317 -0.187 RESID 9 (R): 0.669 0.355 -0.227 0.474 0.174 -0.864 RESID 10 (I): -5.197 0.647 -1.444 -1.364 -0.548 0.569 RESID 11 (Y): -5.440 0.516 -0.549 -1.152 1.534 0.383 RESID 12 (V): -1.587 -0.211 -0.859 -0.141 -0.639 0.110 RESID 13 (G): 0.525 ----- -0.180 -0.968 ----- 0.781 RESID 14 (N): -1.444 0.080 0.619 -0.799 0.673 0.512 RESID 15 (L): -0.898 0.135 ----- 2.800 -0.517 -0.007 RESID 16 (P): ----- -0.521 -5.996 -0.544 0.127 ----- RESID 17 (S): -1.740 0.238 0.163 -1.099 1.493 -0.215 RESID 18 (H): 0.637 0.268 1.055 -1.029 -0.440 0.765 RESID 19 (V): -3.771 0.068 -0.520 0.443 0.001 -1.083 RESID 20 (S): -2.113 0.318 0.914 -1.784 1.579 0.889 RESID 21 (S): -0.267 -0.243 -0.132 0.227 3.676 0.319 RESID 22 (R): 2.042 -0.100 0.275 -0.344 -0.160 -0.393 RESID 23 (D): -1.490 -0.082 0.274 -0.362 0.416 -0.122 RESID 24 (V): 0.206 -0.601 -0.898 0.847 0.392 -0.806 RESID 25 (E): 0.244 -0.488 -0.901 0.828 0.003 0.382 RESID 26 (N): -2.576 -0.285 -0.198 -0.021 -0.745 0.055 RESID 27 (E): -2.354 0.083 -2.931 -2.266 -0.369 -0.806 RESID 28 (F): -2.925 -0.149 -1.191 -0.891 1.509 -0.657 RESID 29 (R): 0.212 -0.163 -0.723 -0.259 -0.545 0.148 RESID 30 (K): -0.669 -0.285 -0.545 -0.654 -0.865 -0.220 RESID 31 (Y): -0.391 -0.279 -2.173 0.607 -1.906 0.002 RESID 32 (G): -0.460 ----- 4.670 0.098 ----- -0.918 RESID 33 (N): -4.622 -0.430 0.890 1.560 -0.214 0.050 RESID 34 (I): 1.659 -0.475 0.613 0.138 1.146 -0.169 RESID 35 (L): -2.031 -0.462 1.137 -0.079 -0.787 -0.083 RESID 36 (K): -2.656 -0.238 -0.007 0.416 1.768 -1.066 RESID 37 (C): 0.832 -0.400 -1.664 0.148 -3.451 -0.568 RESID 38 (D): 2.292 -0.095 0.292 -0.109 -0.351 -0.518 RESID 39 (V): 0.176 -0.304 0.367 1.363 -0.285 -0.125 RESID 40 (K): -0.818 -0.404 -1.630 -0.033 0.221 0.160 RESID 41 (K): -3.156 0.231 2.248 0.275 0.407 -0.396 RESID 42 (T): -2.563 -0.024 0.583 -0.106 1.655 0.456 RESID 43 (V): -4.023 -0.122 0.532 0.782 -0.041 0.082 RESID 44 (S): -1.178 -0.049 -0.529 -0.422 -0.273 0.028 RESID 45 (G): 2.479 ----- -0.254 0.678 ----- 0.219 RESID 46 (A): 1.917 0.007 0.945 0.715 -0.442 -0.228 RESID 47 (A): 0.604 0.746 0.783 0.542 -0.025 0.480 RESID 48 (F): 0.293 0.083 -2.403 -0.412 -2.211 -0.217 RESID 49 (A): -2.378 0.560 0.562 -1.101 1.427 0.527 RESID 50 (F): -6.595 0.067 1.998 1.599 0.059 -0.962 RESID 51 (I): -2.657 0.226 -0.163 -0.445 1.338 -0.308 RESID 52 (E): -2.768 -0.310 0.173 0.925 0.031 -0.049 RESID 53 (F): 1.558 -0.584 0.827 3.794 0.424 0.804 RESID 54 (E): 0.985 -0.283 -0.639 0.560 0.027 -0.570 RESID 55 (D): -0.659 0.114 1.293 -0.900 1.846 0.570 RESID 56 (A): 2.923 0.010 1.659 1.012 -0.167 0.398 RESID 57 (R): 1.343 -0.210 1.651 0.563 -0.213 0.433 RESID 58 (D): 3.818 -0.408 -0.995 -0.333 -0.643 -1.231 RESID 59 (A): -2.645 -1.013 -0.552 0.157 0.427 -1.193 RESID 60 (A): -3.097 -0.222 1.753 0.064 -0.605 -0.408 RESID 61 (D): 0.652 -0.112 -0.995 -0.710 -0.535 -0.119 RESID 62 (A): 0.176 -1.034 -0.195 0.303 1.573 0.484 RESID 63 (I): -1.010 -0.626 1.232 2.041 0.974 -0.273 RESID 64 (K): 0.222 -0.277 0.935 1.090 0.275 -0.099 RESID 65 (E): -4.450 -0.164 0.683 0.726 0.964 -0.024 RESID 66 (K): -4.219 0.006 1.583 -0.659 1.002 0.281 RESID 67 (D): 0.141 -0.284 -0.189 2.870 0.068 0.401 RESID 68 (G): 3.774 ----- -0.750 1.159 ----- -0.352 RESID 69 (C): -0.812 -0.840 -2.107 -0.157 0.391 -0.115 RESID 70 (D): -3.172 -0.234 2.005 0.978 -2.231 -0.185 RESID 71 (F): 9.537 -0.515 -0.975 0.024 -1.004 1.444 RESID 72 (E): -0.600 -0.571 -0.528 0.028 -1.301 -0.299 RESID 73 (G): -1.004 ----- 0.094 0.491 ----- -0.286 RESID 74 (N): 1.256 -0.079 0.436 -1.726 -1.143 -0.363 RESID 75 (K): -2.010 0.045 1.409 -0.747 -0.367 -0.247 RESID 76 (L): 1.622 -0.186 3.412 -0.075 -1.358 0.121 RESID 77 (R): -2.343 0.185 0.647 -1.054 1.500 -1.119 RESID 78 (V): 0.479 0.810 -0.534 -0.265 -0.315 1.058 RESID 79 (E): -4.693 -0.074 -0.018 -0.756 0.978 -0.009 RESID 80 (V): 2.980 -0.119 ----- 1.789 0.187 -0.263 RESID 81 (P): ----- -0.183 0.614 0.227 0.642 ----- RESID 82 (F): -0.052 -0.447 0.504 2.141 2.001 0.529 RESID 83 (N): -0.822 -0.389 -0.329 0.069 0.200 -0.010 RESID 84 (A): 4.223 -0.498 1.154 -0.297 -0.415 -0.030 RESID 85 (R): 0.236 -0.394 0.119 0.158 -0.713 -0.547 DATA CS_STAT_INFO N RMS: 2.633 ppm Count: 83 Average Difference: 0.605 +/- 2.578 ppm DATA CS_STAT_INFO HA RMS: 0.423 ppm Count: 91 Average Difference: 0.147 +/- 0.399 ppm DATA CS_STAT_INFO C RMS: 1.394 ppm Count: 84 Average Difference: -0.165 +/- 1.392 ppm DATA CS_STAT_INFO CA RMS: 1.017 ppm Count: 86 Average Difference: -0.112 +/- 1.017 ppm DATA CS_STAT_INFO CB RMS: 1.159 ppm Count: 81 Average Difference: -0.010 +/- 1.166 ppm DATA CS_STAT_INFO HN RMS: 0.531 ppm Count: 83 Average Difference: 0.072 +/- 0.529 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 0 (H): HA 4.590 4.590 4.830 -0.240 RESID 0 (H): C 174.000 174.000 174.036 -0.036 RESID 0 (H): CA 55.300 55.300 55.725 -0.425 RESID 0 (H): CB 29.300 29.300 31.649 -2.349 RESID 1 (M): N 122.300 122.300 121.655 0.645 RESID 1 (M): HA 4.340 4.340 4.835 -0.495 RESID 1 (M): C 175.600 175.600 175.902 -0.302 RESID 1 (M): CA 55.600 55.600 55.013 0.587 RESID 1 (M): CB 32.800 32.800 33.713 -0.913 RESID 1 (M): H 8.320 8.320 8.514 -0.194 RESID 2 (V): N 123.700 123.700 123.735 -0.035 RESID 2 (V): HA 3.960 3.960 4.397 -0.437 RESID 2 (V): C 175.600 175.600 175.823 -0.223 RESID 2 (V): CA 62.300 62.300 61.989 0.311 RESID 2 (V): CB 32.800 32.800 32.695 0.105 RESID 2 (V): H 8.220 8.220 8.312 -0.091 RESID 3 (I): N 125.800 125.800 123.483 2.317 RESID 3 (I): HA 4.050 4.050 4.665 -0.615 RESID 3 (I): C 175.800 175.800 175.028 0.772 RESID 3 (I): CA 60.700 60.700 60.175 0.525 RESID 3 (I): CB 38.300 38.300 39.876 -1.576 RESID 3 (I): H 8.250 8.250 8.215 0.035 RESID 4 (R): N 126.200 126.200 121.987 4.213 RESID 4 (R): HA 4.180 4.180 4.755 -0.575 RESID 4 (R): C 175.900 175.900 174.618 1.282 RESID 4 (R): CA 56.000 56.000 55.361 0.639 RESID 4 (R): CB 30.700 30.700 32.166 -1.466 RESID 4 (R): H 8.380 8.380 8.983 -0.603 RESID 5 (E): N 122.400 122.400 121.935 0.465 RESID 5 (E): HA 4.140 4.140 4.128 0.012 RESID 5 (E): C 176.100 176.100 174.468 1.632 RESID 5 (E): CA 56.600 56.600 57.174 -0.574 RESID 5 (E): CB 30.300 30.300 29.198 1.101 RESID 5 (E): H 8.410 8.410 9.134 -0.724 RESID 6 (S): N 116.900 116.900 117.621 -0.721 RESID 6 (S): HA 4.350 4.350 4.622 -0.272 RESID 6 (S): C 174.300 174.300 172.709 1.591 RESID 6 (S): CA 58.200 58.200 57.635 0.565 RESID 6 (S): CB 63.800 63.800 64.162 -0.362 RESID 6 (S): H 8.350 8.350 8.137 0.213 RESID 7 (V): N 119.700 119.700 120.302 -0.602 RESID 7 (V): HA 4.300 4.300 4.469 -0.169 RESID 7 (V): C 175.500 175.500 175.169 0.331 RESID 7 (V): CA 61.700 61.700 61.164 0.536 RESID 7 (V): CB 32.800 32.800 33.369 -0.569 RESID 7 (V): H 7.960 7.960 8.177 -0.217 RESID 8 (S): N 117.700 117.700 120.735 -3.035 RESID 8 (S): HA 4.240 4.240 4.743 -0.503 RESID 8 (S): C 172.500 172.500 173.971 -1.471 RESID 8 (S): CA 58.500 58.500 58.292 0.208 RESID 8 (S): CB 63.600 63.600 64.595 -0.995 RESID 8 (S): H 8.470 8.470 8.296 0.174 RESID 9 (R): N 123.200 123.200 122.150 1.050 RESID 9 (R): HA 5.500 5.500 4.918 0.582 RESID 9 (R): C 175.000 175.000 174.766 0.234 RESID 9 (R): CA 54.300 54.300 55.109 -0.809 RESID 9 (R): CB 33.400 33.400 34.073 -0.673 RESID 9 (R): H 7.500 7.500 8.698 -1.198 RESID 10 (I): N 114.600 114.600 119.067 -4.467 RESID 10 (I): HA 4.900 4.900 4.065 0.835 RESID 10 (I): C 173.000 173.000 174.007 -1.007 RESID 10 (I): CA 59.000 59.000 60.452 -1.452 RESID 10 (I): CB 40.900 40.900 41.038 -0.138 RESID 10 (I): H 8.910 8.910 8.041 0.869 RESID 11 (Y): N 123.600 123.600 129.089 -5.489 RESID 11 (Y): HA 4.940 4.940 5.132 -0.192 RESID 11 (Y): C 173.000 173.000 173.441 -0.441 RESID 11 (Y): CA 55.900 55.900 56.112 -0.212 RESID 11 (Y): CB 40.900 40.900 41.073 -0.173 RESID 11 (Y): H 9.000 9.000 8.851 0.149 RESID 12 (V): N 126.400 126.400 129.151 -2.751 RESID 12 (V): HA 4.560 4.560 4.925 -0.365 RESID 12 (V): C 174.100 174.100 173.680 0.420 RESID 12 (V): CA 60.200 60.200 59.822 0.378 RESID 12 (V): CB 33.400 33.400 33.854 -0.454 RESID 12 (V): H 8.390 8.390 8.493 -0.103 RESID 13 (G): N 112.700 112.700 114.439 -1.739 RESID 13 (G): C 173.100 173.100 172.922 0.178 RESID 13 (G): CA 43.300 43.300 43.763 -0.463 RESID 13 (G): H 9.570 9.570 8.853 0.717 RESID 14 (N): N 114.100 114.100 116.351 -2.251 RESID 14 (N): HA 4.270 4.270 4.248 0.022 RESID 14 (N): C 175.800 175.800 174.851 0.949 RESID 14 (N): CA 53.600 53.600 54.656 -1.056 RESID 14 (N): CB 37.700 37.700 37.747 -0.047 RESID 14 (N): H 8.730 8.730 8.280 0.450 RESID 15 (L): N 116.000 116.000 113.416 2.584 RESID 15 (L): HA 4.990 4.990 4.885 0.105 RESID 15 (L): CA 55.600 55.600 52.086 3.514 RESID 15 (L): CB 41.600 41.600 42.372 -0.772 RESID 15 (L): H 7.240 7.240 7.518 -0.278 RESID 16 (P): HA 4.070 4.070 4.244 -0.174 RESID 16 (P): C 171.500 171.500 176.784 -5.284 RESID 16 (P): CA 62.500 62.500 63.061 -0.561 RESID 16 (P): CB 32.000 32.000 31.891 0.109 RESID 17 (S): N 115.200 115.200 116.326 -1.126 RESID 17 (S): HA 4.310 4.310 3.948 0.362 RESID 17 (S): C 174.200 174.200 173.554 0.646 RESID 17 (S): CA 58.200 58.200 59.181 -0.980 RESID 17 (S): CB 63.900 63.900 62.783 1.117 RESID 17 (S): H 8.400 8.400 8.440 -0.040 RESID 18 (H): N 120.600 120.600 117.410 3.190 RESID 18 (H): HA 4.550 4.550 4.187 0.363 RESID 18 (H): C 175.100 175.100 174.249 0.851 RESID 18 (H): CA 55.500 55.500 55.616 -0.116 RESID 18 (H): CB 29.300 29.300 27.701 1.599 RESID 18 (H): H 8.510 8.510 7.757 0.753 RESID 19 (V): N 116.400 116.400 121.743 -5.343 RESID 19 (V): HA 4.260 4.260 3.883 0.377 RESID 19 (V): C 174.000 174.000 175.711 -1.711 RESID 19 (V): CA 61.900 61.900 63.361 -1.461 RESID 19 (V): CB 32.600 32.600 32.619 -0.019 RESID 19 (V): H 6.830 6.830 8.236 -1.406 RESID 20 (S): N 119.000 119.000 123.065 -4.065 RESID 20 (S): HA 4.710 4.710 4.722 -0.012 RESID 20 (S): C 175.900 175.900 175.414 0.486 RESID 20 (S): CA 55.800 55.800 57.615 -1.815 RESID 20 (S): CB 66.600 66.600 64.834 1.766 RESID 20 (S): H 8.850 8.850 8.198 0.652 RESID 21 (S): N 117.600 117.600 117.679 -0.079 RESID 21 (S): HA 3.880 3.880 4.131 -0.251 RESID 21 (S): C 176.200 176.200 176.339 -0.139 RESID 21 (S): CA 62.300 62.300 61.337 0.963 RESID 21 (S): CB 66.800 66.800 62.967 3.833 RESID 21 (S): H 9.100 9.100 8.766 0.334 RESID 22 (R): N 121.200 121.200 121.211 -0.011 RESID 22 (R): HA 3.990 3.990 4.168 -0.177 RESID 22 (R): C 177.900 177.900 177.322 0.578 RESID 22 (R): CA 58.700 58.700 59.080 -0.380 RESID 22 (R): CB 29.600 29.600 30.032 -0.432 RESID 22 (R): H 7.990 7.990 8.431 -0.441 RESID 23 (D): N 118.800 118.800 119.643 -0.843 RESID 23 (D): HA 4.390 4.390 4.536 -0.146 RESID 23 (D): C 179.200 179.200 178.658 0.542 RESID 23 (D): CA 57.300 57.300 57.538 -0.238 RESID 23 (D): CB 41.000 41.000 41.116 -0.116 RESID 23 (D): H 7.510 7.510 7.708 -0.198 RESID 24 (V): N 119.600 119.600 116.879 2.721 RESID 24 (V): HA 3.370 3.370 3.915 -0.545 RESID 24 (V): C 177.500 177.500 178.231 -0.731 RESID 24 (V): CA 66.900 66.900 65.908 0.992 RESID 24 (V): CB 31.400 31.400 31.412 -0.012 RESID 24 (V): H 7.470 7.470 7.703 -0.233 RESID 25 (E): N 121.300 121.300 121.352 -0.052 RESID 25 (E): HA 3.570 3.570 3.965 -0.395 RESID 25 (E): C 178.400 178.400 178.411 -0.011 RESID 25 (E): CA 60.600 60.600 60.038 0.561 RESID 25 (E): CB 29.600 29.600 29.376 0.224 RESID 25 (E): H 8.610 8.610 8.035 0.575 RESID 26 (N): N 114.900 114.900 117.846 -2.946 RESID 26 (N): HA 4.310 4.310 4.548 -0.238 RESID 26 (N): C 177.400 177.400 177.628 -0.228 RESID 26 (N): CA 55.900 55.900 56.481 -0.581 RESID 26 (N): CB 37.900 37.900 38.986 -1.086 RESID 26 (N): H 8.230 8.230 8.131 0.099 RESID 27 (E): N 118.900 118.900 119.636 -0.736 RESID 27 (E): HA 4.140 4.140 4.205 -0.066 RESID 27 (E): C 176.400 176.400 179.397 -2.997 RESID 27 (E): CA 57.400 57.400 59.185 -1.785 RESID 27 (E): CB 29.400 29.400 30.008 -0.608 RESID 27 (E): H 7.380 7.380 8.279 -0.899 RESID 28 (F): N 113.900 113.900 118.198 -4.298 RESID 28 (F): HA 4.550 4.550 4.778 -0.228 RESID 28 (F): C 176.300 176.300 177.204 -0.904 RESID 28 (F): CA 60.000 60.000 60.997 -0.997 RESID 28 (F): CB 40.800 40.800 39.839 0.961 RESID 28 (F): H 7.690 7.690 8.025 -0.335 RESID 29 (R): N 121.500 121.500 120.551 0.949 RESID 29 (R): HA 4.410 4.410 4.369 0.041 RESID 29 (R): C 177.100 177.100 177.928 -0.828 RESID 29 (R): CA 58.200 58.200 58.244 -0.044 RESID 29 (R): CB 29.300 29.300 29.914 -0.614 RESID 29 (R): H 8.170 8.170 8.116 0.054 RESID 30 (K): N 117.200 117.200 120.262 -3.062 RESID 30 (K): HA 3.830 3.830 3.978 -0.148 RESID 30 (K): C 177.100 177.100 177.404 -0.304 RESID 30 (K): CA 57.800 57.800 58.407 -0.607 RESID 30 (K): CB 31.100 31.100 31.631 -0.530 RESID 30 (K): H 7.630 7.630 8.046 -0.416 RESID 31 (Y): N 117.300 117.300 116.519 0.781 RESID 31 (Y): HA 4.150 4.150 4.404 -0.254 RESID 31 (Y): C 174.400 174.400 176.354 -1.954 RESID 31 (Y): CA 59.900 59.900 59.470 0.430 RESID 31 (Y): CB 37.900 37.900 39.717 -1.817 RESID 31 (Y): H 7.400 7.400 7.285 0.115 RESID 32 (G): N 104.200 104.200 104.868 -0.668 RESID 32 (G): C 177.000 177.000 171.503 5.497 RESID 32 (G): CA 44.500 44.500 44.104 0.396 RESID 32 (G): H 7.260 7.260 7.773 -0.513 RESID 33 (N): N 115.300 115.300 120.671 -5.371 RESID 33 (N): HA 4.440 4.440 4.391 0.049 RESID 33 (N): C 175.500 175.500 174.444 1.056 RESID 33 (N): CA 54.300 54.300 52.665 1.635 RESID 33 (N): CB 38.400 38.400 39.149 -0.749 RESID 33 (N): H 8.410 8.410 8.496 -0.086 RESID 34 (I): N 126.800 126.800 126.210 0.590 RESID 34 (I): HA 3.790 3.790 4.137 -0.347 RESID 34 (I): C 175.600 175.600 175.549 0.051 RESID 34 (I): CA 61.300 61.300 61.178 0.122 RESID 34 (I): CB 40.000 40.000 38.180 1.820 RESID 34 (I): H 8.100 8.100 8.255 -0.155 RESID 35 (L): N 127.400 127.400 129.360 -1.960 RESID 35 (L): HA 4.160 4.160 4.531 -0.371 RESID 35 (L): C 177.200 177.200 176.765 0.435 RESID 35 (L): CA 55.500 55.500 55.388 0.112 RESID 35 (L): CB 42.700 42.700 42.944 -0.244 RESID 35 (L): H 8.760 8.760 9.047 -0.287 RESID 36 (K): N 116.900 116.900 119.373 -2.473 RESID 36 (K): HA 4.240 4.240 4.562 -0.322 RESID 36 (K): C 173.600 173.600 173.699 -0.099 RESID 36 (K): CA 55.900 55.900 55.437 0.463 RESID 36 (K): CB 36.600 36.600 36.658 -0.058 RESID 36 (K): H 7.100 7.100 8.217 -1.117 RESID 37 (C): N 125.300 125.300 122.949 2.351 RESID 37 (C): HA 4.700 4.700 5.678 -0.978 RESID 37 (C): C 171.600 171.600 173.604 -2.004 RESID 37 (C): CA 57.900 57.900 56.190 1.710 RESID 37 (C): CB 27.100 27.100 29.329 -2.229 RESID 37 (C): H 8.630 8.630 8.686 -0.056 RESID 38 (D): N 128.200 128.200 125.628 2.572 RESID 38 (D): HA 4.950 4.950 5.013 -0.063 RESID 38 (D): C 174.300 174.300 174.360 -0.060 RESID 38 (D): CA 53.200 53.200 53.768 -0.568 RESID 38 (D): CB 44.300 44.300 44.835 -0.535 RESID 38 (D): H 8.420 8.420 9.052 -0.632 RESID 39 (V): N 123.600 123.600 122.662 0.938 RESID 39 (V): HA 4.300 4.300 4.416 -0.116 RESID 39 (V): C 175.000 175.000 175.408 -0.408 RESID 39 (V): CA 61.700 61.700 61.387 0.313 RESID 39 (V): CB 33.100 33.100 33.721 -0.621 RESID 39 (V): H 8.420 8.420 8.484 -0.064 RESID 40 (K): N 128.900 128.900 128.221 0.679 RESID 40 (K): HA 4.320 4.320 4.703 -0.383 RESID 40 (K): C 173.700 173.700 175.323 -1.623 RESID 40 (K): CA 53.900 53.900 53.973 -0.073 RESID 40 (K): CB 35.500 35.500 33.873 1.627 RESID 40 (K): H 8.650 8.650 8.547 0.103 RESID 41 (K): N 117.800 117.800 124.057 -6.257 RESID 41 (K): HA 4.980 4.980 4.758 0.222 RESID 41 (K): C 177.800 177.800 176.392 1.408 RESID 41 (K): CA 54.600 54.600 55.294 -0.694 RESID 41 (K): CB 35.000 35.000 34.231 0.769 RESID 41 (K): H 7.920 7.920 8.533 -0.613 RESID 42 (T): N 113.000 113.000 120.019 -7.019 RESID 42 (T): HA 4.680 4.680 4.738 -0.058 RESID 42 (T): C 176.900 176.900 176.469 0.431 RESID 42 (T): CA 60.200 60.200 60.167 0.033 RESID 42 (T): CB 71.600 71.600 69.945 1.655 RESID 42 (T): H 8.640 8.640 8.291 0.349 RESID 43 (V): N 120.000 120.000 125.890 -5.890 RESID 43 (V): HA 3.920 3.920 3.958 -0.038 RESID 43 (V): C 177.000 177.000 176.613 0.387 RESID 43 (V): CA 64.700 64.700 64.103 0.597 RESID 43 (V): CB 31.800 31.800 31.849 -0.049 RESID 43 (V): H 8.680 8.680 8.613 0.067 RESID 44 (S): N 113.500 113.500 115.149 -1.649 RESID 44 (S): HA 4.360 4.360 4.359 0.001 RESID 44 (S): C 174.800 174.800 175.232 -0.432 RESID 44 (S): CA 58.400 58.400 58.545 -0.145 RESID 44 (S): CB 63.500 63.500 63.528 -0.028 RESID 44 (S): H 7.850 7.850 7.940 -0.090 RESID 45 (G): N 110.200 110.200 108.264 1.936 RESID 45 (G): C 173.500 173.500 173.487 0.013 RESID 45 (G): CA 45.300 45.300 44.719 0.581 RESID 45 (G): H 7.810 7.810 7.546 0.264 RESID 46 (A): N 123.700 123.700 122.451 1.249 RESID 46 (A): HA 4.390 4.390 4.322 0.068 RESID 46 (A): C 176.100 176.100 175.191 0.909 RESID 46 (A): CA 51.900 51.900 51.119 0.781 RESID 46 (A): CB 19.800 19.800 19.929 -0.129 RESID 46 (A): H 7.470 7.470 7.712 -0.242 RESID 47 (A): N 123.100 123.100 124.593 -1.493 RESID 47 (A): HA 5.200 5.200 4.497 0.703 RESID 47 (A): C 176.100 176.100 175.495 0.605 RESID 47 (A): CA 50.900 50.900 50.214 0.687 RESID 47 (A): CB 21.900 21.900 20.957 0.943 RESID 47 (A): H 8.350 8.350 8.048 0.302 RESID 48 (F): N 118.300 118.300 119.088 -0.788 RESID 48 (F): HA 5.030 5.030 5.582 -0.552 RESID 48 (F): C 171.600 171.600 174.464 -2.864 RESID 48 (F): CA 55.700 55.700 55.728 -0.028 RESID 48 (F): CB 41.200 41.200 43.462 -2.262 RESID 48 (F): H 8.550 8.550 8.174 0.376 RESID 49 (A): N 120.000 120.000 122.808 -2.808 RESID 49 (A): HA 5.330 5.330 4.932 0.398 RESID 49 (A): C 175.500 175.500 174.803 0.697 RESID 49 (A): CA 49.300 49.300 50.634 -1.334 RESID 49 (A): CB 23.700 23.700 22.407 1.293 RESID 49 (A): H 9.130 9.130 8.719 0.411 RESID 50 (F): N 115.900 115.900 124.217 -8.317 RESID 50 (F): HA 5.600 5.600 5.595 0.005 RESID 50 (F): C 176.000 176.000 173.451 2.549 RESID 50 (F): CA 56.500 56.500 55.759 0.741 RESID 50 (F): CB 42.200 42.200 42.649 -0.449 RESID 50 (F): H 8.100 8.100 9.026 -0.926 RESID 51 (I): N 122.800 122.800 125.766 -2.966 RESID 51 (I): HA 4.450 4.450 4.780 -0.330 RESID 51 (I): C 173.700 173.700 174.425 -0.725 RESID 51 (I): CA 60.200 60.200 59.870 0.330 RESID 51 (I): CB 40.700 40.700 39.424 1.276 RESID 51 (I): H 8.570 8.570 8.505 0.065 RESID 52 (E): N 126.200 126.200 126.860 -0.660 RESID 52 (E): HA 4.770 4.770 5.096 -0.326 RESID 52 (E): C 175.300 175.300 175.798 -0.498 RESID 52 (E): CA 54.700 54.700 55.027 -0.327 RESID 52 (E): CB 31.500 31.500 31.072 0.428 RESID 52 (E): H 8.560 8.560 8.734 -0.174 RESID 53 (F): N 125.500 125.500 123.911 1.589 RESID 53 (F): HA 4.800 4.800 5.420 -0.620 RESID 53 (F): C 175.400 175.400 177.781 -2.381 RESID 53 (F): CA 58.200 58.200 54.045 4.155 RESID 53 (F): CB 40.900 40.900 41.860 -0.960 RESID 53 (F): H 8.790 8.790 8.731 0.059 RESID 54 (E): N 120.500 120.500 120.520 -0.020 RESID 54 (E): HA 3.930 3.930 4.215 -0.285 RESID 54 (E): C 175.300 175.300 175.826 -0.526 RESID 54 (E): CA 59.100 59.100 58.358 0.743 RESID 54 (E): CB 30.800 30.800 30.134 0.666 RESID 54 (E): H 8.180 8.180 8.488 -0.308 RESID 55 (D): N 117.100 117.100 119.354 -2.254 RESID 55 (D): HA 4.920 4.920 4.794 0.126 RESID 55 (D): C 176.400 176.400 175.414 0.986 RESID 55 (D): CA 52.400 52.400 53.161 -0.761 RESID 55 (D): CB 44.400 44.400 42.847 1.553 RESID 55 (D): H 8.590 8.590 7.940 0.650 RESID 56 (A): N 128.700 128.700 128.033 0.667 RESID 56 (A): HA 3.830 3.830 3.419 0.411 RESID 56 (A): C 179.800 179.800 178.358 1.442 RESID 56 (A): CA 55.200 55.200 54.142 1.058 RESID 56 (A): CB 18.900 18.900 18.764 0.136 RESID 56 (A): H 8.820 8.820 8.600 0.220 RESID 57 (R): N 119.000 119.000 117.474 1.526 RESID 57 (R): HA 3.890 3.890 4.169 -0.279 RESID 57 (R): C 178.000 178.000 177.227 0.773 RESID 57 (R): CA 58.900 58.900 58.178 0.722 RESID 57 (R): CB 29.300 29.300 29.296 0.004 RESID 57 (R): H 8.910 8.910 7.996 0.914 RESID 58 (D): N 120.700 120.700 119.640 1.060 RESID 58 (D): HA 4.090 4.090 4.663 -0.573 RESID 58 (D): C 176.700 176.700 177.629 -0.929 RESID 58 (D): CA 56.500 56.500 57.402 -0.902 RESID 58 (D): CB 39.900 39.900 41.157 -1.257 RESID 58 (D): H 7.090 7.090 8.289 -1.199 RESID 59 (A): N 119.600 119.600 122.486 -2.886 RESID 59 (A): HA 3.080 3.080 4.221 -1.141 RESID 59 (A): C 178.100 178.100 178.747 -0.647 RESID 59 (A): CA 54.300 54.300 54.603 -0.303 RESID 59 (A): CB 18.400 18.400 18.767 -0.367 RESID 59 (A): H 6.520 6.520 7.722 -1.202 RESID 60 (A): N 117.700 117.700 120.923 -3.223 RESID 60 (A): HA 3.830 3.830 4.102 -0.272 RESID 60 (A): C 180.900 180.900 179.285 1.615 RESID 60 (A): CA 54.900 54.900 55.091 -0.191 RESID 60 (A): CB 17.700 17.700 18.360 -0.660 RESID 60 (A): H 7.410 7.410 7.941 -0.531 RESID 61 (D): N 119.900 119.900 119.102 0.798 RESID 61 (D): HA 4.210 4.210 4.420 -0.210 RESID 61 (D): C 176.700 176.700 177.871 -1.171 RESID 61 (D): CA 57.100 57.100 57.700 -0.600 RESID 61 (D): CB 40.100 40.100 40.626 -0.526 RESID 61 (D): H 7.610 7.610 7.841 -0.231 RESID 62 (A): N 122.100 122.100 122.259 -0.159 RESID 62 (A): HA 2.420 2.420 3.303 -0.883 RESID 62 (A): C 179.300 179.300 179.155 0.145 RESID 62 (A): CA 54.600 54.600 54.266 0.334 RESID 62 (A): CB 19.100 19.100 17.442 1.658 RESID 62 (A): H 7.470 7.470 6.963 0.507 RESID 63 (I): N 116.900 116.900 117.145 -0.245 RESID 63 (I): HA 3.240 3.240 3.898 -0.658 RESID 63 (I): C 177.800 177.800 177.025 0.775 RESID 63 (I): CA 65.600 65.600 63.380 2.220 RESID 63 (I): CB 38.900 38.900 37.707 1.193 RESID 63 (I): H 7.620 7.620 7.941 -0.321 RESID 64 (K): N 117.500 117.500 118.912 -1.412 RESID 64 (K): HA 3.900 3.900 4.217 -0.317 RESID 64 (K): C 178.900 178.900 177.656 1.244 RESID 64 (K): CA 58.800 58.800 57.869 0.931 RESID 64 (K): CB 32.600 32.600 32.203 0.397 RESID 64 (K): H 7.510 7.510 7.907 -0.397 RESID 65 (E): N 113.700 113.700 118.407 -4.707 RESID 65 (E): HA 4.160 4.160 4.215 -0.055 RESID 65 (E): C 178.300 178.300 177.572 0.728 RESID 65 (E): CA 58.300 58.300 58.201 0.099 RESID 65 (E): CB 30.700 30.700 29.699 1.001 RESID 65 (E): H 7.900 7.900 7.907 -0.007 RESID 66 (K): N 114.500 114.500 118.927 -4.427 RESID 66 (K): HA 4.470 4.470 4.506 -0.036 RESID 66 (K): C 177.500 177.500 175.421 2.079 RESID 66 (K): CA 54.400 54.400 55.860 -1.460 RESID 66 (K): CB 33.000 33.000 32.843 0.157 RESID 66 (K): H 8.060 8.060 7.860 0.200 RESID 67 (D): N 118.800 118.800 119.138 -0.338 RESID 67 (D): HA 4.220 4.220 4.503 -0.283 RESID 67 (D): C 177.700 177.700 177.370 0.330 RESID 67 (D): CA 58.400 58.400 55.697 2.703 RESID 67 (D): CB 41.400 41.400 41.274 0.126 RESID 67 (D): H 7.750 7.750 7.472 0.278 RESID 68 (G): N 115.800 115.800 111.113 4.687 RESID 68 (G): C 173.800 173.800 174.832 -1.032 RESID 68 (G): CA 45.900 45.900 44.629 1.271 RESID 68 (G): H 8.510 8.510 8.674 -0.164 RESID 69 (C): N 119.200 119.200 120.047 -0.847 RESID 69 (C): HA 4.160 4.160 5.118 -0.958 RESID 69 (C): C 172.600 172.600 174.618 -2.018 RESID 69 (C): CA 58.000 58.000 58.105 -0.105 RESID 69 (C): CB 28.700 28.700 28.270 0.430 RESID 69 (C): H 7.890 7.890 7.899 -0.009 RESID 70 (D): N 122.300 122.300 125.297 -2.997 RESID 70 (D): HA 4.830 4.830 4.587 0.243 RESID 70 (D): C 176.400 176.400 174.147 2.253 RESID 70 (D): CA 54.700 54.700 53.396 1.304 RESID 70 (D): CB 42.700 42.700 44.540 -1.840 RESID 70 (D): H 8.400 8.400 8.292 0.108 RESID 71 (F): N 127.800 127.800 118.421 9.379 RESID 71 (F): HA 4.600 4.600 5.111 -0.511 RESID 71 (F): C 173.600 173.600 174.434 -0.834 RESID 71 (F): CA 56.800 56.800 56.558 0.242 RESID 71 (F): CB 40.700 40.700 41.483 -0.784 RESID 71 (F): H 9.430 9.430 7.749 1.681 RESID 72 (E): N 123.600 123.600 122.724 0.876 RESID 72 (E): HA 3.540 3.540 4.141 -0.601 RESID 72 (E): C 175.500 175.500 176.044 -0.544 RESID 72 (E): CA 56.700 56.700 56.597 0.103 RESID 72 (E): CB 27.300 27.300 28.235 -0.935 RESID 72 (E): H 8.930 8.930 9.400 -0.470 RESID 73 (G): N 105.100 105.100 106.169 -1.069 RESID 73 (G): C 174.100 174.100 174.267 -0.167 RESID 73 (G): CA 45.600 45.600 44.975 0.625 RESID 73 (G): H 8.340 8.340 8.661 -0.321 RESID 74 (N): N 121.000 121.000 120.420 0.580 RESID 74 (N): HA 4.760 4.760 4.844 -0.084 RESID 74 (N): C 174.000 174.000 173.908 0.092 RESID 74 (N): CA 50.900 50.900 52.620 -1.720 RESID 74 (N): CB 39.700 39.700 40.676 -0.976 RESID 74 (N): H 7.740 7.740 8.291 -0.551 RESID 75 (K): N 121.300 121.300 123.634 -2.334 RESID 75 (K): HA 4.470 4.470 4.425 0.045 RESID 75 (K): C 176.900 176.900 175.568 1.332 RESID 75 (K): CA 55.300 55.300 56.078 -0.778 RESID 75 (K): CB 31.900 31.900 32.273 -0.373 RESID 75 (K): H 8.410 8.410 8.626 -0.216 RESID 76 (L): N 127.500 127.500 125.608 1.892 RESID 76 (L): HA 4.430 4.430 4.500 -0.070 RESID 76 (L): C 177.600 177.600 173.899 3.701 RESID 76 (L): CA 55.300 55.300 55.084 0.216 RESID 76 (L): CB 43.100 43.100 44.262 -1.162 RESID 76 (L): H 8.950 8.950 8.828 0.122 RESID 77 (R): N 122.600 122.600 122.905 -0.305 RESID 77 (R): HA 4.900 4.900 4.831 0.069 RESID 77 (R): C 174.700 174.700 173.945 0.755 RESID 77 (R): CA 54.000 54.000 54.790 -0.790 RESID 77 (R): CB 32.300 32.300 30.803 1.497 RESID 77 (R): H 7.530 7.530 8.397 -0.867 RESID 78 (V): N 127.400 127.400 126.848 0.552 RESID 78 (V): HA 5.280 5.280 4.522 0.758 RESID 78 (V): C 174.200 174.200 174.265 -0.065 RESID 78 (V): CA 61.200 61.200 61.413 -0.213 RESID 78 (V): CB 33.400 33.400 33.048 0.352 RESID 78 (V): H 9.530 9.530 8.437 1.093 RESID 79 (E): N 121.500 121.500 125.555 -4.055 RESID 79 (E): HA 4.710 4.710 4.715 -0.005 RESID 79 (E): C 174.600 174.600 174.009 0.591 RESID 79 (E): CA 53.900 53.900 54.408 -0.508 RESID 79 (E): CB 34.400 34.400 34.193 0.207 RESID 79 (E): H 8.960 8.960 8.933 0.027 RESID 80 (V): N 120.800 120.800 120.587 0.213 RESID 80 (V): HA 4.370 4.370 4.239 0.131 RESID 80 (V): CA 61.000 61.000 59.286 1.714 RESID 80 (V): CB 32.100 32.100 30.817 1.283 RESID 80 (V): H 8.390 8.390 8.480 -0.090 RESID 81 (P): HA 4.260 4.260 4.483 -0.223 RESID 81 (P): C 176.100 176.100 176.559 -0.459 RESID 81 (P): CA 63.100 63.100 64.028 -0.929 RESID 81 (P): CB 32.100 32.100 31.917 0.183 RESID 82 (F): N 121.100 121.100 116.787 4.313 RESID 82 (F): HA 4.290 4.290 4.520 -0.230 RESID 82 (F): C 175.300 175.300 174.796 0.504 RESID 82 (F): CA 58.100 58.100 57.178 0.922 RESID 82 (F): CB 39.400 39.400 38.318 1.082 RESID 82 (F): H 8.100 8.100 6.987 1.113 RESID 83 (N): N 120.500 120.500 119.184 1.316 RESID 83 (N): HA 4.440 4.440 4.468 -0.028 RESID 83 (N): C 174.100 174.100 174.925 -0.825 RESID 83 (N): CA 52.700 52.700 53.805 -1.105 RESID 83 (N): CB 38.700 38.700 37.578 1.122 RESID 83 (N): H 8.070 8.070 8.005 0.065 RESID 84 (A): N 124.200 124.200 120.603 3.597 RESID 84 (A): HA 4.080 4.080 4.028 0.052 RESID 84 (A): C 177.100 177.100 176.477 0.623 RESID 84 (A): CA 52.400 52.400 53.068 -0.668 RESID 84 (A): CB 19.100 19.100 18.876 0.224 RESID 84 (A): H 7.940 7.940 8.464 -0.524 RESID 85 (R): N 119.900 119.900 119.980 -0.080 RESID 85 (R): HA 4.150 4.150 4.219 -0.069 RESID 85 (R): C 175.200 175.200 176.385 -1.185 RESID 85 (R): CA 56.000 56.000 57.752 -1.752 RESID 85 (R): CB 30.800 30.800 30.606 0.194 RESID 85 (R): H 8.010 8.010 8.613 -0.603 N HA C CA CB H RESID 1 (M): 0.645 -0.495 -0.302 0.587 -0.913 -0.194 RESID 2 (V): -0.035 -0.437 -0.223 0.311 0.105 -0.091 RESID 3 (I): 2.317 -0.615 0.772 0.525 -1.576 0.035 RESID 4 (R): 4.213 -0.575 1.282 0.639 -1.466 -0.603 RESID 5 (E): 0.465 0.012 1.632 -0.574 1.101 -0.724 RESID 6 (S): -0.721 -0.272 1.591 0.565 -0.362 0.213 RESID 7 (V): -0.602 -0.169 0.331 0.536 -0.569 -0.217 RESID 8 (S): -3.035 -0.503 -1.471 0.208 -0.995 0.174 RESID 9 (R): 1.050 0.582 0.234 -0.809 -0.673 -1.198 RESID 10 (I): -4.467 0.835 -1.007 -1.452 -0.138 0.869 RESID 11 (Y): -5.489 -0.192 -0.441 -0.212 -0.173 0.149 RESID 12 (V): -2.751 -0.365 0.420 0.378 -0.454 -0.103 RESID 13 (G): -1.739 ----- 0.178 -0.463 ----- 0.717 RESID 14 (N): -2.251 0.022 0.949 -1.056 -0.047 0.450 RESID 15 (L): 2.584 0.105 ----- 3.514 -0.772 -0.278 RESID 16 (P): ----- -0.174 -5.284 -0.561 0.109 ----- RESID 17 (S): -1.126 0.362 0.646 -0.980 1.117 -0.040 RESID 18 (H): 3.190 0.363 0.851 -0.116 1.599 0.753 RESID 19 (V): -5.343 0.377 -1.711 -1.461 -0.019 -1.406 RESID 20 (S): -4.065 -0.012 0.486 -1.815 1.766 0.652 RESID 21 (S): -0.079 -0.251 -0.139 0.963 3.833 0.334 RESID 22 (R): -0.011 -0.177 0.578 -0.380 -0.432 -0.441 RESID 23 (D): -0.843 -0.146 0.542 -0.238 -0.116 -0.198 RESID 24 (V): 2.721 -0.545 -0.731 0.992 -0.012 -0.233 RESID 25 (E): -0.052 -0.395 -0.011 0.561 0.224 0.575 RESID 26 (N): -2.946 -0.238 -0.228 -0.581 -1.086 0.099 RESID 27 (E): -0.736 -0.066 -2.997 -1.785 -0.608 -0.899 RESID 28 (F): -4.298 -0.228 -0.904 -0.997 0.961 -0.335 RESID 29 (R): 0.949 0.041 -0.828 -0.044 -0.614 0.054 RESID 30 (K): -3.062 -0.148 -0.304 -0.607 -0.530 -0.416 RESID 31 (Y): 0.781 -0.254 -1.954 0.430 -1.817 0.115 RESID 32 (G): -0.668 ----- 5.497 0.396 ----- -0.513 RESID 33 (N): -5.371 0.049 1.056 1.635 -0.749 -0.086 RESID 34 (I): 0.590 -0.347 0.051 0.122 1.820 -0.155 RESID 35 (L): -1.960 -0.371 0.435 0.112 -0.244 -0.287 RESID 36 (K): -2.473 -0.322 -0.099 0.463 -0.058 -1.117 RESID 37 (C): 2.351 -0.978 -2.004 1.710 -2.229 -0.056 RESID 38 (D): 2.572 -0.063 -0.060 -0.568 -0.535 -0.632 RESID 39 (V): 0.938 -0.116 -0.408 0.313 -0.621 -0.064 RESID 40 (K): 0.679 -0.383 -1.623 -0.073 1.627 0.103 RESID 41 (K): -6.257 0.222 1.408 -0.694 0.769 -0.613 RESID 42 (T): -7.019 -0.058 0.431 0.033 1.655 0.349 RESID 43 (V): -5.890 -0.038 0.387 0.597 -0.049 0.067 RESID 44 (S): -1.649 0.001 -0.432 -0.145 -0.028 -0.090 RESID 45 (G): 1.936 ----- 0.013 0.581 ----- 0.264 RESID 46 (A): 1.249 0.068 0.909 0.781 -0.129 -0.242 RESID 47 (A): -1.493 0.703 0.605 0.687 0.943 0.302 RESID 48 (F): -0.788 -0.552 -2.864 -0.028 -2.262 0.376 RESID 49 (A): -2.808 0.398 0.697 -1.334 1.293 0.411 RESID 50 (F): -8.317 0.005 2.549 0.741 -0.449 -0.926 RESID 51 (I): -2.966 -0.330 -0.725 0.330 1.276 0.065 RESID 52 (E): -0.660 -0.326 -0.498 -0.327 0.428 -0.174 RESID 53 (F): 1.589 -0.620 -2.381 4.155 -0.960 0.059 RESID 54 (E): -0.020 -0.285 -0.526 0.743 0.666 -0.308 RESID 55 (D): -2.254 0.126 0.986 -0.761 1.553 0.650 RESID 56 (A): 0.667 0.411 1.442 1.058 0.136 0.220 RESID 57 (R): 1.526 -0.279 0.773 0.722 0.004 0.914 RESID 58 (D): 1.060 -0.573 -0.929 -0.902 -1.257 -1.199 RESID 59 (A): -2.886 -1.141 -0.647 -0.303 -0.367 -1.202 RESID 60 (A): -3.223 -0.272 1.615 -0.191 -0.660 -0.531 RESID 61 (D): 0.798 -0.210 -1.171 -0.600 -0.526 -0.231 RESID 62 (A): -0.159 -0.883 0.145 0.334 1.658 0.507 RESID 63 (I): -0.245 -0.658 0.775 2.220 1.193 -0.321 RESID 64 (K): -1.412 -0.317 1.244 0.931 0.397 -0.397 RESID 65 (E): -4.707 -0.055 0.728 0.099 1.001 -0.007 RESID 66 (K): -4.427 -0.036 2.079 -1.460 0.157 0.200 RESID 67 (D): -0.338 -0.283 0.330 2.703 0.126 0.278 RESID 68 (G): 4.687 ----- -1.032 1.271 ----- -0.164 RESID 69 (C): -0.847 -0.958 -2.018 -0.105 0.430 -0.009 RESID 70 (D): -2.997 0.243 2.253 1.304 -1.840 0.108 RESID 71 (F): 9.379 -0.511 -0.834 0.242 -0.784 1.681 RESID 72 (E): 0.876 -0.601 -0.544 0.103 -0.935 -0.470 RESID 73 (G): -1.069 ----- -0.167 0.625 ----- -0.321 RESID 74 (N): 0.580 -0.084 0.092 -1.720 -0.976 -0.551 RESID 75 (K): -2.334 0.045 1.332 -0.778 -0.373 -0.216 RESID 76 (L): 1.892 -0.070 3.701 0.216 -1.162 0.122 RESID 77 (R): -0.305 0.069 0.755 -0.790 1.497 -0.867 RESID 78 (V): 0.552 0.758 -0.065 -0.213 0.352 1.093 RESID 79 (E): -4.055 -0.005 0.591 -0.508 0.207 0.027 RESID 80 (V): 0.213 0.131 ----- 1.714 1.283 -0.090 RESID 81 (P): ----- -0.223 -0.459 -0.929 0.183 ----- RESID 82 (F): 4.313 -0.230 0.504 0.922 1.082 1.113 RESID 83 (N): 1.316 -0.028 -0.825 -1.105 1.122 0.065 RESID 84 (A): 3.597 0.052 0.623 -0.668 0.224 -0.524 RESID 85 (R): -0.080 -0.069 -1.185 -1.752 0.194 -0.603 DATA CS_STAT_INFO N RMS: 2.986 ppm Count: 83 Average Difference: 0.736 +/- 2.911 ppm DATA CS_STAT_INFO HA RMS: 0.422 ppm Count: 91 Average Difference: 0.139 +/- 0.401 ppm DATA CS_STAT_INFO C RMS: 1.425 ppm Count: 84 Average Difference: -0.053 +/- 1.433 ppm DATA CS_STAT_INFO CA RMS: 1.072 ppm Count: 86 Average Difference: -0.088 +/- 1.074 ppm DATA CS_STAT_INFO CB RMS: 1.079 ppm Count: 81 Average Difference: -0.014 +/- 1.085 ppm DATA CS_STAT_INFO HN RMS: 0.554 ppm Count: 83 Average Difference: 0.074 +/- 0.553 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 0 (H): HA 4.590 4.590 4.849 -0.259 RESID 0 (H): C 174.000 174.000 174.092 -0.092 RESID 0 (H): CA 55.300 55.300 56.323 -1.023 RESID 0 (H): CB 29.300 29.300 31.213 -1.913 RESID 1 (M): N 122.300 122.300 122.414 -0.114 RESID 1 (M): HA 4.340 4.340 4.762 -0.422 RESID 1 (M): C 175.600 175.600 175.136 0.464 RESID 1 (M): CA 55.600 55.600 54.359 1.241 RESID 1 (M): CB 32.800 32.800 35.679 -2.879 RESID 1 (M): H 8.320 8.320 8.470 -0.150 RESID 2 (V): N 123.700 123.700 119.975 3.725 RESID 2 (V): HA 3.960 3.960 4.469 -0.509 RESID 2 (V): C 175.600 175.600 175.054 0.546 RESID 2 (V): CA 62.300 62.300 61.668 0.632 RESID 2 (V): CB 32.800 32.800 32.301 0.499 RESID 2 (V): H 8.220 8.220 8.203 0.017 RESID 3 (I): N 125.800 125.800 120.760 5.040 RESID 3 (I): HA 4.050 4.050 4.559 -0.509 RESID 3 (I): C 175.800 175.800 175.303 0.497 RESID 3 (I): CA 60.700 60.700 60.538 0.162 RESID 3 (I): CB 38.300 38.300 39.995 -1.694 RESID 3 (I): H 8.250 8.250 8.111 0.139 RESID 4 (R): N 126.200 126.200 124.407 1.793 RESID 4 (R): HA 4.180 4.180 4.507 -0.327 RESID 4 (R): C 175.900 175.900 175.290 0.610 RESID 4 (R): CA 56.000 56.000 56.144 -0.144 RESID 4 (R): CB 30.700 30.700 31.766 -1.066 RESID 4 (R): H 8.380 8.380 8.513 -0.133 RESID 5 (E): N 122.400 122.400 121.695 0.705 RESID 5 (E): HA 4.140 4.140 4.139 0.001 RESID 5 (E): C 176.100 176.100 175.465 0.635 RESID 5 (E): CA 56.600 56.600 56.946 -0.346 RESID 5 (E): CB 30.300 30.300 29.361 0.939 RESID 5 (E): H 8.410 8.410 8.580 -0.170 RESID 6 (S): N 116.900 116.900 116.287 0.613 RESID 6 (S): HA 4.350 4.350 4.646 -0.296 RESID 6 (S): C 174.300 174.300 172.778 1.522 RESID 6 (S): CA 58.200 58.200 57.286 0.914 RESID 6 (S): CB 63.800 63.800 64.550 -0.750 RESID 6 (S): H 8.350 8.350 8.045 0.305 RESID 7 (V): N 119.700 119.700 124.306 -4.606 RESID 7 (V): HA 4.300 4.300 4.385 -0.085 RESID 7 (V): C 175.500 175.500 175.063 0.437 RESID 7 (V): CA 61.700 61.700 61.515 0.185 RESID 7 (V): CB 32.800 32.800 31.909 0.891 RESID 7 (V): H 7.960 7.960 8.405 -0.445 RESID 8 (S): N 117.700 117.700 122.002 -4.302 RESID 8 (S): HA 4.240 4.240 4.610 -0.370 RESID 8 (S): C 172.500 172.500 173.501 -1.001 RESID 8 (S): CA 58.500 58.500 58.360 0.140 RESID 8 (S): CB 63.600 63.600 63.071 0.529 RESID 8 (S): H 8.470 8.470 8.741 -0.271 RESID 9 (R): N 123.200 123.200 123.799 -0.599 RESID 9 (R): HA 5.500 5.500 5.204 0.296 RESID 9 (R): C 175.000 175.000 174.243 0.757 RESID 9 (R): CA 54.300 54.300 54.487 -0.187 RESID 9 (R): CB 33.400 33.400 33.751 -0.351 RESID 9 (R): H 7.500 7.500 8.627 -1.127 RESID 10 (I): N 114.600 114.600 119.203 -4.603 RESID 10 (I): HA 4.900 4.900 4.560 0.340 RESID 10 (I): C 173.000 173.000 174.545 -1.545 RESID 10 (I): CA 59.000 59.000 60.233 -1.233 RESID 10 (I): CB 40.900 40.900 41.767 -0.867 RESID 10 (I): H 8.910 8.910 8.562 0.348 RESID 11 (Y): N 123.600 123.600 128.607 -5.007 RESID 11 (Y): HA 4.940 4.940 4.763 0.177 RESID 11 (Y): C 173.000 173.000 173.715 -0.715 RESID 11 (Y): CA 55.900 55.900 56.444 -0.544 RESID 11 (Y): CB 40.900 40.900 40.345 0.555 RESID 11 (Y): H 9.000 9.000 8.906 0.094 RESID 12 (V): N 126.400 126.400 128.598 -2.198 RESID 12 (V): HA 4.560 4.560 4.785 -0.225 RESID 12 (V): C 174.100 174.100 174.602 -0.502 RESID 12 (V): CA 60.200 60.200 61.103 -0.903 RESID 12 (V): CB 33.400 33.400 32.798 0.602 RESID 12 (V): H 8.390 8.390 8.303 0.087 RESID 13 (G): N 112.700 112.700 112.667 0.033 RESID 13 (G): C 173.100 173.100 173.121 -0.021 RESID 13 (G): CA 43.300 43.300 43.499 -0.199 RESID 13 (G): H 9.570 9.570 8.676 0.894 RESID 14 (N): N 114.100 114.100 116.261 -2.161 RESID 14 (N): HA 4.270 4.270 4.168 0.102 RESID 14 (N): C 175.800 175.800 174.870 0.930 RESID 14 (N): CA 53.600 53.600 54.410 -0.811 RESID 14 (N): CB 37.700 37.700 37.172 0.528 RESID 14 (N): H 8.730 8.730 8.202 0.528 RESID 15 (L): N 116.000 116.000 115.600 0.400 RESID 15 (L): HA 4.990 4.990 4.780 0.210 RESID 15 (L): CA 55.600 55.600 52.955 2.645 RESID 15 (L): CB 41.600 41.600 41.931 -0.331 RESID 15 (L): H 7.240 7.240 7.305 -0.065 RESID 16 (P): HA 4.070 4.070 4.434 -0.364 RESID 16 (P): C 171.500 171.500 176.427 -4.927 RESID 16 (P): CA 62.500 62.500 63.487 -0.987 RESID 16 (P): CB 32.000 32.000 31.337 0.663 RESID 17 (S): N 115.200 115.200 117.009 -1.809 RESID 17 (S): HA 4.310 4.310 4.088 0.222 RESID 17 (S): C 174.200 174.200 173.595 0.605 RESID 17 (S): CA 58.200 58.200 58.718 -0.518 RESID 17 (S): CB 63.900 63.900 62.491 1.409 RESID 17 (S): H 8.400 8.400 8.222 0.178 RESID 18 (H): N 120.600 120.600 120.051 0.549 RESID 18 (H): HA 4.550 4.550 4.331 0.219 RESID 18 (H): C 175.100 175.100 174.877 0.223 RESID 18 (H): CA 55.500 55.500 55.204 0.296 RESID 18 (H): CB 29.300 29.300 30.017 -0.717 RESID 18 (H): H 8.510 8.510 8.198 0.312 RESID 19 (V): N 116.400 116.400 124.617 -8.217 RESID 19 (V): HA 4.260 4.260 3.986 0.274 RESID 19 (V): C 174.000 174.000 175.501 -1.501 RESID 19 (V): CA 61.900 61.900 62.189 -0.289 RESID 19 (V): CB 32.600 32.600 32.496 0.104 RESID 19 (V): H 6.830 6.830 8.304 -1.474 RESID 20 (S): N 119.000 119.000 122.857 -3.857 RESID 20 (S): HA 4.710 4.710 4.695 0.015 RESID 20 (S): C 175.900 175.900 175.118 0.782 RESID 20 (S): CA 55.800 55.800 57.908 -2.108 RESID 20 (S): CB 66.600 66.600 64.801 1.799 RESID 20 (S): H 8.850 8.850 8.219 0.631 RESID 21 (S): N 117.600 117.600 118.183 -0.583 RESID 21 (S): HA 3.880 3.880 4.113 -0.233 RESID 21 (S): C 176.200 176.200 176.183 0.017 RESID 21 (S): CA 62.300 62.300 61.175 1.125 RESID 21 (S): CB 66.800 66.800 63.033 3.767 RESID 21 (S): H 9.100 9.100 8.846 0.254 RESID 22 (R): N 121.200 121.200 119.967 1.233 RESID 22 (R): HA 3.990 3.990 4.097 -0.107 RESID 22 (R): C 177.900 177.900 178.092 -0.192 RESID 22 (R): CA 58.700 58.700 59.380 -0.680 RESID 22 (R): CB 29.600 29.600 29.665 -0.064 RESID 22 (R): H 7.990 7.990 8.260 -0.270 RESID 23 (D): N 118.800 118.800 120.365 -1.565 RESID 23 (D): HA 4.390 4.390 4.479 -0.089 RESID 23 (D): C 179.200 179.200 178.648 0.552 RESID 23 (D): CA 57.300 57.300 57.712 -0.412 RESID 23 (D): CB 41.000 41.000 40.770 0.230 RESID 23 (D): H 7.510 7.510 7.674 -0.164 RESID 24 (V): N 119.600 119.600 116.523 3.077 RESID 24 (V): HA 3.370 3.370 3.734 -0.364 RESID 24 (V): C 177.500 177.500 178.010 -0.510 RESID 24 (V): CA 66.900 66.900 65.810 1.090 RESID 24 (V): CB 31.400 31.400 31.058 0.342 RESID 24 (V): H 7.470 7.470 7.889 -0.419 RESID 25 (E): N 121.300 121.300 121.304 -0.004 RESID 25 (E): HA 3.570 3.570 3.946 -0.376 RESID 25 (E): C 178.400 178.400 178.977 -0.577 RESID 25 (E): CA 60.600 60.600 59.752 0.848 RESID 25 (E): CB 29.600 29.600 29.492 0.108 RESID 25 (E): H 8.610 8.610 7.980 0.630 RESID 26 (N): N 114.900 114.900 117.312 -2.412 RESID 26 (N): HA 4.310 4.310 4.532 -0.222 RESID 26 (N): C 177.400 177.400 177.839 -0.439 RESID 26 (N): CA 55.900 55.900 56.100 -0.200 RESID 26 (N): CB 37.900 37.900 38.609 -0.709 RESID 26 (N): H 8.230 8.230 8.083 0.147 RESID 27 (E): N 118.900 118.900 120.159 -1.259 RESID 27 (E): HA 4.140 4.140 4.167 -0.027 RESID 27 (E): C 176.400 176.400 178.717 -2.317 RESID 27 (E): CA 57.400 57.400 58.948 -1.548 RESID 27 (E): CB 29.400 29.400 29.623 -0.223 RESID 27 (E): H 7.380 7.380 8.177 -0.797 RESID 28 (F): N 113.900 113.900 115.815 -1.915 RESID 28 (F): HA 4.550 4.550 3.295 1.255 RESID 28 (F): C 176.300 176.300 178.092 -1.792 RESID 28 (F): CA 60.000 60.000 59.567 0.433 RESID 28 (F): CB 40.800 40.800 39.102 1.698 RESID 28 (F): H 7.690 7.690 7.791 -0.101 RESID 29 (R): N 121.500 121.500 121.090 0.410 RESID 29 (R): HA 4.410 4.410 4.203 0.207 RESID 29 (R): C 177.100 177.100 177.748 -0.648 RESID 29 (R): CA 58.200 58.200 58.687 -0.487 RESID 29 (R): CB 29.300 29.300 29.241 0.059 RESID 29 (R): H 8.170 8.170 8.165 0.005 RESID 30 (K): N 117.200 117.200 119.765 -2.565 RESID 30 (K): HA 3.830 3.830 4.130 -0.300 RESID 30 (K): C 177.100 177.100 178.168 -1.068 RESID 30 (K): CA 57.800 57.800 58.367 -0.567 RESID 30 (K): CB 31.100 31.100 31.809 -0.709 RESID 30 (K): H 7.630 7.630 7.993 -0.363 RESID 31 (Y): N 117.300 117.300 117.601 -0.301 RESID 31 (Y): HA 4.150 4.150 4.248 -0.098 RESID 31 (Y): C 174.400 174.400 176.487 -2.087 RESID 31 (Y): CA 59.900 59.900 57.757 2.143 RESID 31 (Y): CB 37.900 37.900 38.963 -1.063 RESID 31 (Y): H 7.400 7.400 7.600 -0.200 RESID 32 (G): N 104.200 104.200 103.951 0.249 RESID 32 (G): C 177.000 177.000 172.701 4.299 RESID 32 (G): CA 44.500 44.500 45.069 -0.570 RESID 32 (G): H 7.260 7.260 7.350 -0.090 RESID 33 (N): N 115.300 115.300 118.123 -2.823 RESID 33 (N): HA 4.440 4.440 4.410 0.030 RESID 33 (N): C 175.500 175.500 173.828 1.672 RESID 33 (N): CA 54.300 54.300 53.827 0.473 RESID 33 (N): CB 38.400 38.400 38.880 -0.480 RESID 33 (N): H 8.410 8.410 7.766 0.644 RESID 34 (I): N 126.800 126.800 125.662 1.138 RESID 34 (I): HA 3.790 3.790 4.848 -1.058 RESID 34 (I): C 175.600 175.600 175.904 -0.304 RESID 34 (I): CA 61.300 61.300 60.767 0.532 RESID 34 (I): CB 40.000 40.000 38.474 1.526 RESID 34 (I): H 8.100 8.100 8.508 -0.408 RESID 35 (L): N 127.400 127.400 128.530 -1.130 RESID 35 (L): HA 4.160 4.160 4.528 -0.368 RESID 35 (L): C 177.200 177.200 176.145 1.055 RESID 35 (L): CA 55.500 55.500 55.844 -0.344 RESID 35 (L): CB 42.700 42.700 42.915 -0.215 RESID 35 (L): H 8.760 8.760 8.768 -0.008 RESID 36 (K): N 116.900 116.900 120.185 -3.285 RESID 36 (K): HA 4.240 4.240 4.489 -0.249 RESID 36 (K): C 173.600 173.600 173.724 -0.124 RESID 36 (K): CA 55.900 55.900 55.409 0.491 RESID 36 (K): CB 36.600 36.600 35.221 1.379 RESID 36 (K): H 7.100 7.100 7.557 -0.457 RESID 37 (C): N 125.300 125.300 123.865 1.435 RESID 37 (C): HA 4.700 4.700 5.591 -0.891 RESID 37 (C): C 171.600 171.600 173.725 -2.125 RESID 37 (C): CA 57.900 57.900 56.012 1.888 RESID 37 (C): CB 27.100 27.100 30.069 -2.969 RESID 37 (C): H 8.630 8.630 8.568 0.062 RESID 38 (D): N 128.200 128.200 125.694 2.506 RESID 38 (D): HA 4.950 4.950 4.960 -0.010 RESID 38 (D): C 174.300 174.300 174.347 -0.047 RESID 38 (D): CA 53.200 53.200 53.653 -0.453 RESID 38 (D): CB 44.300 44.300 44.585 -0.285 RESID 38 (D): H 8.420 8.420 8.902 -0.482 RESID 39 (V): N 123.600 123.600 125.107 -1.507 RESID 39 (V): HA 4.300 4.300 4.381 -0.081 RESID 39 (V): C 175.000 175.000 174.920 0.080 RESID 39 (V): CA 61.700 61.700 61.285 0.415 RESID 39 (V): CB 33.100 33.100 33.016 0.084 RESID 39 (V): H 8.420 8.420 8.511 -0.091 RESID 40 (K): N 128.900 128.900 128.537 0.363 RESID 40 (K): HA 4.320 4.320 4.721 -0.401 RESID 40 (K): C 173.700 173.700 175.385 -1.685 RESID 40 (K): CA 53.900 53.900 53.636 0.264 RESID 40 (K): CB 35.500 35.500 34.161 1.339 RESID 40 (K): H 8.650 8.650 8.193 0.457 RESID 41 (K): N 117.800 117.800 122.666 -4.866 RESID 41 (K): HA 4.980 4.980 4.802 0.178 RESID 41 (K): C 177.800 177.800 175.628 2.172 RESID 41 (K): CA 54.600 54.600 54.348 0.252 RESID 41 (K): CB 35.000 35.000 34.453 0.547 RESID 41 (K): H 7.920 7.920 8.390 -0.470 RESID 42 (T): N 113.000 113.000 116.087 -3.087 RESID 42 (T): HA 4.680 4.680 4.698 -0.018 RESID 42 (T): C 176.900 176.900 176.371 0.529 RESID 42 (T): CA 60.200 60.200 60.167 0.033 RESID 42 (T): CB 71.600 71.600 70.125 1.475 RESID 42 (T): H 8.640 8.640 8.297 0.343 RESID 43 (V): N 120.000 120.000 124.012 -4.012 RESID 43 (V): HA 3.920 3.920 4.002 -0.082 RESID 43 (V): C 177.000 177.000 176.429 0.571 RESID 43 (V): CA 64.700 64.700 63.763 0.937 RESID 43 (V): CB 31.800 31.800 31.747 0.053 RESID 43 (V): H 8.680 8.680 8.537 0.143 RESID 44 (S): N 113.500 113.500 114.793 -1.293 RESID 44 (S): HA 4.360 4.360 4.404 -0.044 RESID 44 (S): C 174.800 174.800 175.294 -0.494 RESID 44 (S): CA 58.400 58.400 58.843 -0.443 RESID 44 (S): CB 63.500 63.500 63.757 -0.257 RESID 44 (S): H 7.850 7.850 7.858 -0.008 RESID 45 (G): N 110.200 110.200 108.574 1.626 RESID 45 (G): C 173.500 173.500 173.488 0.012 RESID 45 (G): CA 45.300 45.300 44.778 0.522 RESID 45 (G): H 7.810 7.810 7.564 0.246 RESID 46 (A): N 123.700 123.700 122.653 1.047 RESID 46 (A): HA 4.390 4.390 4.368 0.022 RESID 46 (A): C 176.100 176.100 175.192 0.908 RESID 46 (A): CA 51.900 51.900 51.079 0.821 RESID 46 (A): CB 19.800 19.800 19.942 -0.142 RESID 46 (A): H 7.470 7.470 7.760 -0.290 RESID 47 (A): N 123.100 123.100 124.999 -1.899 RESID 47 (A): HA 5.200 5.200 4.305 0.895 RESID 47 (A): C 176.100 176.100 175.254 0.846 RESID 47 (A): CA 50.900 50.900 50.442 0.458 RESID 47 (A): CB 21.900 21.900 21.138 0.762 RESID 47 (A): H 8.350 8.350 8.134 0.216 RESID 48 (F): N 118.300 118.300 117.999 0.301 RESID 48 (F): HA 5.030 5.030 5.644 -0.614 RESID 48 (F): C 171.600 171.600 174.495 -2.895 RESID 48 (F): CA 55.700 55.700 55.531 0.169 RESID 48 (F): CB 41.200 41.200 43.529 -2.329 RESID 48 (F): H 8.550 8.550 8.412 0.138 RESID 49 (A): N 120.000 120.000 121.802 -1.802 RESID 49 (A): HA 5.330 5.330 4.885 0.445 RESID 49 (A): C 175.500 175.500 174.889 0.611 RESID 49 (A): CA 49.300 49.300 50.604 -1.304 RESID 49 (A): CB 23.700 23.700 22.349 1.351 RESID 49 (A): H 9.130 9.130 8.601 0.529 RESID 50 (F): N 115.900 115.900 122.279 -6.379 RESID 50 (F): HA 5.600 5.600 5.737 -0.137 RESID 50 (F): C 176.000 176.000 174.256 1.744 RESID 50 (F): CA 56.500 56.500 55.461 1.039 RESID 50 (F): CB 42.200 42.200 42.039 0.161 RESID 50 (F): H 8.100 8.100 9.040 -0.940 RESID 51 (I): N 122.800 122.800 124.931 -2.131 RESID 51 (I): HA 4.450 4.450 4.387 0.063 RESID 51 (I): C 173.700 173.700 174.496 -0.796 RESID 51 (I): CA 60.200 60.200 60.184 0.016 RESID 51 (I): CB 40.700 40.700 40.072 0.628 RESID 51 (I): H 8.570 8.570 8.955 -0.385 RESID 52 (E): N 126.200 126.200 127.627 -1.427 RESID 52 (E): HA 4.770 4.770 4.876 -0.106 RESID 52 (E): C 175.300 175.300 174.973 0.327 RESID 52 (E): CA 54.700 54.700 54.849 -0.149 RESID 52 (E): CB 31.500 31.500 31.473 0.027 RESID 52 (E): H 8.560 8.560 8.654 -0.094 RESID 53 (F): N 125.500 125.500 125.272 0.228 RESID 53 (F): HA 4.800 4.800 5.323 -0.523 RESID 53 (F): C 175.400 175.400 177.024 -1.624 RESID 53 (F): CA 58.200 58.200 55.514 2.686 RESID 53 (F): CB 40.900 40.900 41.984 -1.085 RESID 53 (F): H 8.790 8.790 8.510 0.280 RESID 54 (E): N 120.500 120.500 122.084 -1.584 RESID 54 (E): HA 3.930 3.930 4.233 -0.303 RESID 54 (E): C 175.300 175.300 176.035 -0.735 RESID 54 (E): CA 59.100 59.100 58.136 0.964 RESID 54 (E): CB 30.800 30.800 30.402 0.398 RESID 54 (E): H 8.180 8.180 8.678 -0.498 RESID 55 (D): N 117.100 117.100 120.136 -3.036 RESID 55 (D): HA 4.920 4.920 4.853 0.067 RESID 55 (D): C 176.400 176.400 175.649 0.751 RESID 55 (D): CA 52.400 52.400 53.243 -0.843 RESID 55 (D): CB 44.400 44.400 43.204 1.196 RESID 55 (D): H 8.590 8.590 7.587 1.003 RESID 56 (A): N 128.700 128.700 127.866 0.834 RESID 56 (A): HA 3.830 3.830 4.200 -0.370 RESID 56 (A): C 179.800 179.800 178.597 1.203 RESID 56 (A): CA 55.200 55.200 54.767 0.432 RESID 56 (A): CB 18.900 18.900 19.513 -0.613 RESID 56 (A): H 8.820 8.820 8.685 0.135 RESID 57 (R): N 119.000 119.000 116.727 2.273 RESID 57 (R): HA 3.890 3.890 4.201 -0.311 RESID 57 (R): C 178.000 178.000 177.376 0.624 RESID 57 (R): CA 58.900 58.900 57.955 0.945 RESID 57 (R): CB 29.300 29.300 29.311 -0.011 RESID 57 (R): H 8.910 8.910 8.547 0.363 RESID 58 (D): N 120.700 120.700 119.146 1.554 RESID 58 (D): HA 4.090 4.090 4.458 -0.368 RESID 58 (D): C 176.700 176.700 177.810 -1.110 RESID 58 (D): CA 56.500 56.500 57.232 -0.732 RESID 58 (D): CB 39.900 39.900 40.671 -0.771 RESID 58 (D): H 7.090 7.090 8.356 -1.266 RESID 59 (A): N 119.600 119.600 122.009 -2.409 RESID 59 (A): HA 3.080 3.080 4.097 -1.017 RESID 59 (A): C 178.100 178.100 178.828 -0.728 RESID 59 (A): CA 54.300 54.300 54.362 -0.062 RESID 59 (A): CB 18.400 18.400 18.429 -0.029 RESID 59 (A): H 6.520 6.520 7.459 -0.939 RESID 60 (A): N 117.700 117.700 120.859 -3.159 RESID 60 (A): HA 3.830 3.830 3.982 -0.152 RESID 60 (A): C 180.900 180.900 179.396 1.504 RESID 60 (A): CA 54.900 54.900 55.194 -0.294 RESID 60 (A): CB 17.700 17.700 18.305 -0.605 RESID 60 (A): H 7.410 7.410 7.845 -0.435 RESID 61 (D): N 119.900 119.900 118.954 0.946 RESID 61 (D): HA 4.210 4.210 4.337 -0.127 RESID 61 (D): C 176.700 176.700 178.080 -1.380 RESID 61 (D): CA 57.100 57.100 58.054 -0.955 RESID 61 (D): CB 40.100 40.100 40.534 -0.434 RESID 61 (D): H 7.610 7.610 7.840 -0.230 RESID 62 (A): N 122.100 122.100 122.334 -0.234 RESID 62 (A): HA 2.420 2.420 3.929 -1.509 RESID 62 (A): C 179.300 179.300 179.165 0.135 RESID 62 (A): CA 54.600 54.600 54.260 0.340 RESID 62 (A): CB 19.100 19.100 17.579 1.521 RESID 62 (A): H 7.470 7.470 7.219 0.251 RESID 63 (I): N 116.900 116.900 117.912 -1.012 RESID 63 (I): HA 3.240 3.240 3.848 -0.608 RESID 63 (I): C 177.800 177.800 176.947 0.853 RESID 63 (I): CA 65.600 65.600 62.767 2.833 RESID 63 (I): CB 38.900 38.900 37.642 1.258 RESID 63 (I): H 7.620 7.620 7.963 -0.343 RESID 64 (K): N 117.500 117.500 118.194 -0.694 RESID 64 (K): HA 3.900 3.900 4.162 -0.262 RESID 64 (K): C 178.900 178.900 178.026 0.874 RESID 64 (K): CA 58.800 58.800 57.998 0.801 RESID 64 (K): CB 32.600 32.600 32.068 0.532 RESID 64 (K): H 7.510 7.510 7.854 -0.344 RESID 65 (E): N 113.700 113.700 120.085 -6.385 RESID 65 (E): HA 4.160 4.160 4.086 0.074 RESID 65 (E): C 178.300 178.300 177.444 0.856 RESID 65 (E): CA 58.300 58.300 58.366 -0.066 RESID 65 (E): CB 30.700 30.700 29.532 1.168 RESID 65 (E): H 7.900 7.900 7.885 0.015 RESID 66 (K): N 114.500 114.500 117.452 -2.952 RESID 66 (K): HA 4.470 4.470 4.387 0.083 RESID 66 (K): C 177.500 177.500 175.830 1.670 RESID 66 (K): CA 54.400 54.400 55.552 -1.152 RESID 66 (K): CB 33.000 33.000 32.345 0.655 RESID 66 (K): H 8.060 8.060 7.901 0.159 RESID 67 (D): N 118.800 118.800 120.091 -1.291 RESID 67 (D): HA 4.220 4.220 4.535 -0.315 RESID 67 (D): C 177.700 177.700 177.247 0.453 RESID 67 (D): CA 58.400 58.400 55.678 2.723 RESID 67 (D): CB 41.400 41.400 41.280 0.120 RESID 67 (D): H 7.750 7.750 7.241 0.509 RESID 68 (G): N 115.800 115.800 110.871 4.929 RESID 68 (G): C 173.800 173.800 174.980 -1.180 RESID 68 (G): CA 45.900 45.900 44.572 1.328 RESID 68 (G): H 8.510 8.510 8.599 -0.089 RESID 69 (C): N 119.200 119.200 122.320 -3.120 RESID 69 (C): HA 4.160 4.160 4.655 -0.495 RESID 69 (C): C 172.600 172.600 174.542 -1.942 RESID 69 (C): CA 58.000 58.000 59.322 -1.321 RESID 69 (C): CB 28.700 28.700 28.517 0.183 RESID 69 (C): H 7.890 7.890 8.049 -0.159 RESID 70 (D): N 122.300 122.300 127.834 -5.534 RESID 70 (D): HA 4.830 4.830 4.474 0.356 RESID 70 (D): C 176.400 176.400 174.259 2.141 RESID 70 (D): CA 54.700 54.700 53.421 1.279 RESID 70 (D): CB 42.700 42.700 44.283 -1.583 RESID 70 (D): H 8.400 8.400 8.384 0.016 RESID 71 (F): N 127.800 127.800 117.729 10.071 RESID 71 (F): HA 4.600 4.600 4.792 -0.192 RESID 71 (F): C 173.600 173.600 175.505 -1.905 RESID 71 (F): CA 56.800 56.800 56.507 0.293 RESID 71 (F): CB 40.700 40.700 41.448 -0.748 RESID 71 (F): H 9.430 9.430 7.756 1.674 RESID 72 (E): N 123.600 123.600 122.705 0.895 RESID 72 (E): HA 3.540 3.540 4.192 -0.652 RESID 72 (E): C 175.500 175.500 176.591 -1.091 RESID 72 (E): CA 56.700 56.700 56.410 0.290 RESID 72 (E): CB 27.300 27.300 28.138 -0.838 RESID 72 (E): H 8.930 8.930 9.403 -0.473 RESID 73 (G): N 105.100 105.100 106.194 -1.094 RESID 73 (G): C 174.100 174.100 174.141 -0.041 RESID 73 (G): CA 45.600 45.600 45.096 0.504 RESID 73 (G): H 8.340 8.340 8.624 -0.284 RESID 74 (N): N 121.000 121.000 119.086 1.914 RESID 74 (N): HA 4.760 4.760 4.905 -0.145 RESID 74 (N): C 174.000 174.000 173.805 0.195 RESID 74 (N): CA 50.900 50.900 51.619 -0.719 RESID 74 (N): CB 39.700 39.700 39.943 -0.243 RESID 74 (N): H 7.740 7.740 8.059 -0.319 RESID 75 (K): N 121.300 121.300 124.477 -3.177 RESID 75 (K): HA 4.470 4.470 4.607 -0.137 RESID 75 (K): C 176.900 176.900 175.315 1.585 RESID 75 (K): CA 55.300 55.300 54.980 0.320 RESID 75 (K): CB 31.900 31.900 32.157 -0.257 RESID 75 (K): H 8.410 8.410 8.346 0.064 RESID 76 (L): N 127.500 127.500 125.053 2.447 RESID 76 (L): HA 4.430 4.430 4.529 -0.099 RESID 76 (L): C 177.600 177.600 174.480 3.120 RESID 76 (L): CA 55.300 55.300 55.154 0.146 RESID 76 (L): CB 43.100 43.100 44.719 -1.619 RESID 76 (L): H 8.950 8.950 8.752 0.198 RESID 77 (R): N 122.600 122.600 125.314 -2.714 RESID 77 (R): HA 4.900 4.900 4.833 0.067 RESID 77 (R): C 174.700 174.700 174.431 0.269 RESID 77 (R): CA 54.000 54.000 54.093 -0.093 RESID 77 (R): CB 32.300 32.300 30.883 1.417 RESID 77 (R): H 7.530 7.530 8.627 -1.097 RESID 78 (V): N 127.400 127.400 124.986 2.414 RESID 78 (V): HA 5.280 5.280 4.870 0.410 RESID 78 (V): C 174.200 174.200 174.365 -0.165 RESID 78 (V): CA 61.200 61.200 61.129 0.071 RESID 78 (V): CB 33.400 33.400 33.573 -0.173 RESID 78 (V): H 9.530 9.530 8.314 1.216 RESID 79 (E): N 121.500 121.500 124.720 -3.220 RESID 79 (E): HA 4.710 4.710 4.790 -0.080 RESID 79 (E): C 174.600 174.600 174.330 0.270 RESID 79 (E): CA 53.900 53.900 54.750 -0.850 RESID 79 (E): CB 34.400 34.400 33.831 0.569 RESID 79 (E): H 8.960 8.960 8.910 0.050 RESID 80 (V): N 120.800 120.800 118.016 2.784 RESID 80 (V): HA 4.370 4.370 4.351 0.019 RESID 80 (V): CA 61.000 61.000 58.018 2.982 RESID 80 (V): CB 32.100 32.100 31.209 0.891 RESID 80 (V): H 8.390 8.390 8.396 -0.006 RESID 81 (P): HA 4.260 4.260 4.576 -0.316 RESID 81 (P): C 176.100 176.100 176.206 -0.106 RESID 81 (P): CA 63.100 63.100 63.846 -0.746 RESID 81 (P): CB 32.100 32.100 32.068 0.032 RESID 82 (F): N 121.100 121.100 116.852 4.248 RESID 82 (F): HA 4.290 4.290 4.713 -0.423 RESID 82 (F): C 175.300 175.300 174.695 0.605 RESID 82 (F): CA 58.100 58.100 55.957 2.143 RESID 82 (F): CB 39.400 39.400 38.879 0.521 RESID 82 (F): H 8.100 8.100 7.564 0.536 RESID 83 (N): N 120.500 120.500 118.139 2.361 RESID 83 (N): HA 4.440 4.440 4.387 0.053 RESID 83 (N): C 174.100 174.100 175.208 -1.108 RESID 83 (N): CA 52.700 52.700 53.549 -0.849 RESID 83 (N): CB 38.700 38.700 39.318 -0.618 RESID 83 (N): H 8.070 8.070 7.582 0.488 RESID 84 (A): N 124.200 124.200 128.452 -4.252 RESID 84 (A): HA 4.080 4.080 4.465 -0.385 RESID 84 (A): C 177.100 177.100 177.771 -0.671 RESID 84 (A): CA 52.400 52.400 51.838 0.562 RESID 84 (A): CB 19.100 19.100 17.620 1.480 RESID 84 (A): H 7.940 7.940 8.737 -0.797 RESID 85 (R): N 119.900 119.900 118.744 1.156 RESID 85 (R): HA 4.150 4.150 4.085 0.065 RESID 85 (R): C 175.200 175.200 174.843 0.357 RESID 85 (R): CA 56.000 56.000 56.683 -0.683 RESID 85 (R): CB 30.800 30.800 28.516 2.284 RESID 85 (R): H 8.010 8.010 8.450 -0.440 N HA C CA CB H RESID 1 (M): -0.114 -0.422 0.464 1.241 -2.879 -0.150 RESID 2 (V): 3.725 -0.509 0.546 0.632 0.499 0.017 RESID 3 (I): 5.040 -0.509 0.497 0.162 -1.694 0.139 RESID 4 (R): 1.793 -0.327 0.610 -0.144 -1.066 -0.133 RESID 5 (E): 0.705 0.001 0.635 -0.346 0.939 -0.170 RESID 6 (S): 0.613 -0.296 1.522 0.914 -0.750 0.305 RESID 7 (V): -4.606 -0.085 0.437 0.185 0.891 -0.445 RESID 8 (S): -4.302 -0.370 -1.001 0.140 0.529 -0.271 RESID 9 (R): -0.599 0.296 0.757 -0.187 -0.351 -1.127 RESID 10 (I): -4.603 0.340 -1.545 -1.233 -0.867 0.348 RESID 11 (Y): -5.007 0.177 -0.715 -0.544 0.555 0.094 RESID 12 (V): -2.198 -0.225 -0.502 -0.903 0.602 0.087 RESID 13 (G): 0.033 ----- -0.021 -0.199 ----- 0.894 RESID 14 (N): -2.161 0.102 0.930 -0.811 0.528 0.528 RESID 15 (L): 0.400 0.210 ----- 2.645 -0.331 -0.065 RESID 16 (P): ----- -0.364 -4.927 -0.987 0.663 ----- RESID 17 (S): -1.809 0.222 0.605 -0.518 1.409 0.178 RESID 18 (H): 0.549 0.219 0.223 0.296 -0.717 0.312 RESID 19 (V): -8.217 0.274 -1.501 -0.289 0.104 -1.474 RESID 20 (S): -3.857 0.015 0.782 -2.108 1.799 0.631 RESID 21 (S): -0.583 -0.233 0.017 1.125 3.767 0.254 RESID 22 (R): 1.233 -0.107 -0.192 -0.680 -0.064 -0.270 RESID 23 (D): -1.565 -0.089 0.552 -0.412 0.230 -0.164 RESID 24 (V): 3.077 -0.364 -0.510 1.090 0.342 -0.419 RESID 25 (E): -0.004 -0.376 -0.577 0.848 0.108 0.630 RESID 26 (N): -2.412 -0.222 -0.439 -0.200 -0.709 0.147 RESID 27 (E): -1.259 -0.027 -2.317 -1.548 -0.223 -0.797 RESID 28 (F): -1.915 1.255 -1.792 0.433 1.698 -0.101 RESID 29 (R): 0.410 0.207 -0.648 -0.487 0.059 0.005 RESID 30 (K): -2.565 -0.300 -1.068 -0.567 -0.709 -0.363 RESID 31 (Y): -0.301 -0.098 -2.087 2.143 -1.063 -0.200 RESID 32 (G): 0.249 ----- 4.299 -0.570 ----- -0.090 RESID 33 (N): -2.823 0.030 1.672 0.473 -0.480 0.644 RESID 34 (I): 1.138 -1.058 -0.304 0.532 1.526 -0.408 RESID 35 (L): -1.130 -0.368 1.055 -0.344 -0.215 -0.008 RESID 36 (K): -3.285 -0.249 -0.124 0.491 1.379 -0.457 RESID 37 (C): 1.435 -0.891 -2.125 1.888 -2.969 0.062 RESID 38 (D): 2.506 -0.010 -0.047 -0.453 -0.285 -0.482 RESID 39 (V): -1.507 -0.081 0.080 0.415 0.084 -0.091 RESID 40 (K): 0.363 -0.401 -1.685 0.264 1.339 0.457 RESID 41 (K): -4.866 0.178 2.172 0.252 0.547 -0.470 RESID 42 (T): -3.087 -0.018 0.529 0.033 1.475 0.343 RESID 43 (V): -4.012 -0.082 0.571 0.937 0.053 0.143 RESID 44 (S): -1.293 -0.044 -0.494 -0.443 -0.257 -0.008 RESID 45 (G): 1.626 ----- 0.012 0.522 ----- 0.246 RESID 46 (A): 1.047 0.022 0.908 0.821 -0.142 -0.290 RESID 47 (A): -1.899 0.895 0.846 0.458 0.762 0.216 RESID 48 (F): 0.301 -0.614 -2.895 0.169 -2.329 0.138 RESID 49 (A): -1.802 0.445 0.611 -1.304 1.351 0.529 RESID 50 (F): -6.379 -0.137 1.744 1.039 0.161 -0.940 RESID 51 (I): -2.131 0.063 -0.796 0.016 0.628 -0.385 RESID 52 (E): -1.427 -0.106 0.327 -0.149 0.027 -0.094 RESID 53 (F): 0.228 -0.523 -1.624 2.686 -1.085 0.280 RESID 54 (E): -1.584 -0.303 -0.735 0.964 0.398 -0.498 RESID 55 (D): -3.036 0.067 0.751 -0.843 1.196 1.003 RESID 56 (A): 0.834 -0.370 1.203 0.432 -0.613 0.135 RESID 57 (R): 2.273 -0.311 0.624 0.945 -0.011 0.363 RESID 58 (D): 1.554 -0.368 -1.110 -0.732 -0.771 -1.266 RESID 59 (A): -2.409 -1.017 -0.728 -0.062 -0.029 -0.939 RESID 60 (A): -3.159 -0.152 1.504 -0.294 -0.605 -0.435 RESID 61 (D): 0.946 -0.127 -1.380 -0.955 -0.434 -0.230 RESID 62 (A): -0.234 -1.509 0.135 0.340 1.521 0.251 RESID 63 (I): -1.012 -0.608 0.853 2.833 1.258 -0.343 RESID 64 (K): -0.694 -0.262 0.874 0.801 0.532 -0.344 RESID 65 (E): -6.385 0.074 0.856 -0.066 1.168 0.015 RESID 66 (K): -2.952 0.083 1.670 -1.152 0.655 0.159 RESID 67 (D): -1.291 -0.315 0.453 2.723 0.120 0.509 RESID 68 (G): 4.929 ----- -1.180 1.328 ----- -0.089 RESID 69 (C): -3.120 -0.495 -1.942 -1.321 0.183 -0.159 RESID 70 (D): -5.534 0.356 2.141 1.279 -1.583 0.016 RESID 71 (F): 10.071 -0.192 -1.905 0.293 -0.748 1.674 RESID 72 (E): 0.895 -0.652 -1.091 0.290 -0.838 -0.473 RESID 73 (G): -1.094 ----- -0.041 0.504 ----- -0.284 RESID 74 (N): 1.914 -0.145 0.195 -0.719 -0.243 -0.319 RESID 75 (K): -3.177 -0.137 1.585 0.320 -0.257 0.064 RESID 76 (L): 2.447 -0.099 3.120 0.146 -1.619 0.198 RESID 77 (R): -2.714 0.067 0.269 -0.093 1.417 -1.097 RESID 78 (V): 2.414 0.410 -0.165 0.071 -0.173 1.216 RESID 79 (E): -3.220 -0.080 0.270 -0.850 0.569 0.050 RESID 80 (V): 2.784 0.019 ----- 2.982 0.891 -0.006 RESID 81 (P): ----- -0.316 -0.106 -0.746 0.032 ----- RESID 82 (F): 4.248 -0.423 0.605 2.143 0.521 0.536 RESID 83 (N): 2.361 0.053 -1.108 -0.849 -0.618 0.488 RESID 84 (A): -4.252 -0.385 -0.671 0.562 1.480 -0.797 RESID 85 (R): 1.156 0.065 0.357 -0.683 2.284 -0.440 DATA CS_STAT_INFO N RMS: 3.005 ppm Count: 83 Average Difference: 0.775 +/- 2.922 ppm DATA CS_STAT_INFO HA RMS: 0.437 ppm Count: 91 Average Difference: 0.123 +/- 0.421 ppm DATA CS_STAT_INFO C RMS: 1.329 ppm Count: 84 Average Difference: 0.016 +/- 1.337 ppm DATA CS_STAT_INFO CA RMS: 1.044 ppm Count: 86 Average Difference: -0.186 +/- 1.033 ppm DATA CS_STAT_INFO CB RMS: 1.113 ppm Count: 81 Average Difference: -0.107 +/- 1.115 ppm DATA CS_STAT_INFO HN RMS: 0.520 ppm Count: 83 Average Difference: 0.040 +/- 0.522 ppm