For BMRB entry 18328: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 15 (P): HA 4.250 4.250 4.318 -0.068 RESID 15 (P): CA 63.100 63.100 62.327 0.773 RESID 15 (P): CB 32.100 32.100 32.885 -0.785 RESID 16 (C): N 118.700 118.700 121.109 -2.409 RESID 16 (C): HA 5.510 5.510 4.609 0.901 RESID 16 (C): C 175.400 175.400 175.573 -0.173 RESID 16 (C): CA 53.700 53.700 57.830 -4.130 RESID 16 (C): CB 43.400 43.400 26.059 17.341 RESID 16 (C): H 7.980 7.980 8.545 -0.565 RESID 17 (L): N 122.400 122.400 126.991 -4.591 RESID 17 (L): HA 3.970 3.970 4.173 -0.203 RESID 17 (L): C 178.700 178.700 178.417 0.283 RESID 17 (L): CA 58.000 58.000 57.026 0.974 RESID 17 (L): CB 41.900 41.900 41.618 0.282 RESID 17 (L): H 7.420 7.420 8.827 -1.407 RESID 18 (S): N 114.700 114.700 114.970 -0.270 RESID 18 (S): HA 4.120 4.120 4.206 -0.086 RESID 18 (S): C 177.700 177.700 176.418 1.282 RESID 18 (S): CA 62.000 62.000 62.623 -0.623 RESID 18 (S): CB 62.000 62.000 62.894 -0.894 RESID 18 (S): H 8.810 8.810 8.627 0.183 RESID 19 (E): N 123.500 123.500 120.759 2.741 RESID 19 (E): HA 3.990 3.990 4.400 -0.410 RESID 19 (E): C 180.300 180.300 179.184 1.116 RESID 19 (E): CA 60.800 60.800 58.387 2.413 RESID 19 (E): CB 28.100 28.100 29.334 -1.234 RESID 19 (E): H 9.690 9.690 7.824 1.866 RESID 20 (S): N 118.100 118.100 117.487 0.613 RESID 20 (S): HA 3.670 3.670 4.196 -0.526 RESID 20 (S): C 177.600 177.600 176.580 1.020 RESID 20 (S): CA 60.900 60.900 62.534 -1.634 RESID 20 (S): CB 61.900 61.900 62.994 -1.094 RESID 20 (S): H 8.590 8.590 8.408 0.182 RESID 21 (D): N 122.700 122.700 121.601 1.099 RESID 21 (D): HA 4.180 4.180 4.426 -0.246 RESID 21 (D): C 178.600 178.600 177.892 0.708 RESID 21 (D): CA 56.800 56.800 57.260 -0.460 RESID 21 (D): CB 39.500 39.500 40.818 -1.318 RESID 21 (D): H 8.630 8.630 8.291 0.339 RESID 22 (A): N 121.100 121.100 120.966 0.134 RESID 22 (A): HA 3.850 3.850 4.178 -0.328 RESID 22 (A): C 180.100 180.100 179.826 0.274 RESID 22 (A): CA 54.500 54.500 55.177 -0.677 RESID 22 (A): CB 18.000 18.000 18.608 -0.608 RESID 22 (A): H 8.060 8.060 7.660 0.400 RESID 23 (S): N 115.000 115.000 114.662 0.338 RESID 23 (S): HA 3.620 3.620 3.396 0.224 RESID 23 (S): CA 62.000 62.000 61.929 0.071 RESID 23 (S): CB 61.800 61.800 62.149 -0.349 RESID 23 (S): H 7.440 7.440 8.365 -0.925 RESID 24 (T): HA 3.630 3.630 3.886 -0.256 RESID 24 (T): CA 66.300 66.300 66.751 -0.451 RESID 24 (T): CB 67.900 67.900 68.617 -0.717 RESID 25 (R): N 121.200 121.200 120.761 0.439 RESID 25 (R): HA 3.990 3.990 4.005 -0.015 RESID 25 (R): C 177.600 177.600 178.174 -0.574 RESID 25 (R): CA 58.900 58.900 59.249 -0.349 RESID 25 (R): CB 29.000 29.000 29.317 -0.317 RESID 25 (R): H 8.080 8.080 8.261 -0.181 RESID 26 (C): N 116.700 116.700 120.154 -3.454 RESID 26 (C): HA 3.890 3.890 4.164 -0.274 RESID 26 (C): C 177.700 177.700 176.887 0.813 RESID 26 (C): CA 60.400 60.400 62.195 -1.795 RESID 26 (C): CB 38.700 38.700 25.496 13.204 RESID 26 (C): H 7.390 7.390 8.241 -0.851 RESID 27 (L): N 121.800 121.800 120.835 0.965 RESID 27 (L): HA 3.470 3.470 4.105 -0.635 RESID 27 (L): C 178.500 178.500 179.061 -0.561 RESID 27 (L): CA 57.800 57.800 57.702 0.098 RESID 27 (L): CB 41.200 41.200 41.236 -0.036 RESID 27 (L): H 7.630 7.630 8.393 -0.763 RESID 28 (D): N 118.800 118.800 119.457 -0.657 RESID 28 (D): HA 4.060 4.060 4.237 -0.177 RESID 28 (D): C 178.800 178.800 178.478 0.322 RESID 28 (D): CA 56.700 56.700 57.467 -0.767 RESID 28 (D): CB 40.700 40.700 40.833 -0.133 RESID 28 (D): H 7.990 7.990 8.159 -0.169 RESID 29 (E): N 116.600 116.600 118.375 -1.775 RESID 29 (E): HA 4.100 4.100 4.154 -0.054 RESID 29 (E): C 176.800 176.800 177.147 -0.347 RESID 29 (E): CA 56.800 56.800 58.147 -1.347 RESID 29 (E): CB 30.600 30.600 30.527 0.073 RESID 29 (E): H 7.770 7.770 7.965 -0.195 RESID 30 (N): N 117.400 117.400 117.915 -0.515 RESID 30 (N): HA 4.920 4.920 4.920 0.000 RESID 30 (N): C 174.600 174.600 174.321 0.279 RESID 30 (N): CA 52.900 52.900 52.294 0.606 RESID 30 (N): CB 38.900 38.900 39.086 -0.186 RESID 30 (N): H 7.470 7.470 8.235 -0.765 RESID 31 (N): N 117.100 117.100 118.185 -1.085 RESID 31 (N): HA 4.140 4.140 4.409 -0.269 RESID 31 (N): C 174.400 174.400 174.667 -0.267 RESID 31 (N): CA 54.600 54.600 54.283 0.317 RESID 31 (N): CB 37.100 37.100 37.074 0.026 RESID 31 (N): H 8.440 8.440 9.158 -0.718 RESID 32 (Y): N 110.300 110.300 115.795 -5.495 RESID 32 (Y): HA 3.400 3.400 4.169 -0.769 RESID 32 (Y): C 174.100 174.100 174.609 -0.509 RESID 32 (Y): CA 59.200 59.200 58.064 1.136 RESID 32 (Y): CB 35.000 35.000 36.523 -1.524 RESID 32 (Y): H 8.640 8.640 8.134 0.506 RESID 33 (D): N 118.800 118.800 122.180 -3.380 RESID 33 (D): HA 4.560 4.560 4.697 -0.137 RESID 33 (D): C 175.800 175.800 176.310 -0.510 RESID 33 (D): CA 53.200 53.200 52.749 0.451 RESID 33 (D): CB 40.800 40.800 39.295 1.505 RESID 33 (D): H 7.190 7.190 8.591 -1.401 RESID 34 (R): N 124.700 124.700 120.461 4.239 RESID 34 (R): HA 3.580 3.580 4.103 -0.523 RESID 34 (R): C 178.500 178.500 177.580 0.920 RESID 34 (R): CA 58.900 58.900 58.948 -0.048 RESID 34 (R): CB 29.500 29.500 29.787 -0.287 RESID 34 (R): H 8.360 8.360 8.087 0.273 RESID 35 (E): N 118.400 118.400 117.521 0.879 RESID 35 (E): HA 4.050 4.050 4.433 -0.383 RESID 35 (E): C 179.700 179.700 179.319 0.381 RESID 35 (E): CA 58.200 58.200 57.423 0.777 RESID 35 (E): CB 28.300 28.300 29.464 -1.164 RESID 35 (E): H 8.260 8.260 8.160 0.100 RESID 36 (R): N 119.000 119.000 119.848 -0.848 RESID 36 (R): HA 4.190 4.190 4.340 -0.150 RESID 36 (R): C 177.800 177.800 177.427 0.373 RESID 36 (R): CA 56.900 56.900 57.217 -0.317 RESID 36 (R): CB 29.400 29.400 30.345 -0.945 RESID 36 (R): H 7.730 7.730 7.961 -0.231 RESID 37 (C): N 114.000 114.000 119.386 -5.386 RESID 37 (C): HA 5.140 5.140 4.896 0.244 RESID 37 (C): C 176.000 176.000 175.451 0.549 RESID 37 (C): CA 53.800 53.800 57.545 -3.745 RESID 37 (C): CB 41.400 41.400 25.863 15.537 RESID 37 (C): H 7.300 7.300 8.025 -0.725 RESID 38 (S): N 119.100 119.100 117.643 1.457 RESID 38 (S): HA 4.190 4.190 4.414 -0.224 RESID 38 (S): CA 62.500 62.500 62.087 0.413 RESID 38 (S): H 7.730 7.730 7.688 0.042 RESID 39 (T): HA 3.890 3.890 4.120 -0.230 RESID 39 (T): CA 65.700 65.700 66.332 -0.632 RESID 39 (T): CB 67.700 67.700 68.547 -0.848 RESID 40 (Y): N 120.300 120.300 121.007 -0.707 RESID 40 (Y): HA 3.940 3.940 4.234 -0.294 RESID 40 (Y): C 179.700 179.700 178.319 1.381 RESID 40 (Y): CA 61.700 61.700 60.402 1.298 RESID 40 (Y): CB 37.400 37.400 37.450 -0.050 RESID 40 (Y): H 7.190 7.190 7.954 -0.764 RESID 41 (F): N 120.200 120.200 116.714 3.486 RESID 41 (F): HA 4.370 4.370 4.235 0.135 RESID 41 (F): C 178.400 178.400 177.774 0.626 RESID 41 (F): CA 61.800 61.800 61.449 0.351 RESID 41 (F): CB 38.200 38.200 38.220 -0.020 RESID 41 (F): H 7.640 7.640 7.503 0.137 RESID 42 (L): N 121.600 121.600 122.287 -0.687 RESID 42 (L): HA 4.100 4.100 4.072 0.028 RESID 42 (L): C 178.000 178.000 178.135 -0.135 RESID 42 (L): CA 57.600 57.600 58.711 -1.111 RESID 42 (L): CB 41.300 41.300 41.638 -0.338 RESID 42 (L): H 8.320 8.320 8.723 -0.403 RESID 43 (R): N 118.200 118.200 117.753 0.447 RESID 43 (R): HA 4.140 4.140 3.954 0.186 RESID 43 (R): C 178.600 178.600 178.818 -0.218 RESID 43 (R): CA 60.700 60.700 59.828 0.872 RESID 43 (R): CB 29.000 29.000 30.054 -1.054 RESID 43 (R): H 7.700 7.700 8.335 -0.635 RESID 44 (Y): N 117.700 117.700 121.581 -3.881 RESID 44 (Y): HA 3.950 3.950 4.112 -0.162 RESID 44 (Y): C 178.500 178.500 177.056 1.444 RESID 44 (Y): CA 62.200 62.200 61.782 0.418 RESID 44 (Y): CB 37.600 37.600 38.454 -0.854 RESID 44 (Y): H 7.660 7.660 8.367 -0.707 RESID 46 (N): N 117.700 117.700 118.688 -0.988 RESID 46 (N): HA 4.340 4.340 4.564 -0.224 RESID 46 (N): C 177.800 177.800 177.342 0.458 RESID 46 (N): CA 55.100 55.100 55.930 -0.830 RESID 46 (N): CB 37.200 37.200 37.913 -0.713 RESID 46 (N): H 8.640 8.640 8.561 0.079 RESID 47 (C): N 124.800 124.800 121.671 3.129 RESID 47 (C): HA 2.620 2.620 4.188 -1.568 RESID 47 (C): C 175.500 175.500 176.655 -1.155 RESID 47 (C): CA 59.600 59.600 61.883 -2.283 RESID 47 (C): CB 41.800 41.800 25.848 15.952 RESID 47 (C): H 8.280 8.280 8.465 -0.185 RESID 48 (R): N 121.100 121.100 120.435 0.665 RESID 48 (R): HA 3.690 3.690 4.033 -0.343 RESID 48 (R): C 179.600 179.600 179.114 0.486 RESID 48 (R): CA 57.200 57.200 59.771 -2.571 RESID 48 (R): CB 28.200 28.200 29.654 -1.454 RESID 48 (R): H 8.000 8.000 8.473 -0.473 RESID 49 (R): N 118.800 118.800 119.630 -0.830 RESID 49 (R): HA 3.880 3.880 4.064 -0.184 RESID 49 (R): C 178.900 178.900 178.684 0.216 RESID 49 (R): CA 59.400 59.400 59.453 -0.053 RESID 49 (R): CB 29.800 29.800 30.107 -0.307 RESID 49 (R): H 8.150 8.150 8.196 -0.046 RESID 50 (F): N 121.000 121.000 120.605 0.395 RESID 50 (F): HA 3.940 3.940 4.043 -0.103 RESID 50 (F): C 178.300 178.300 177.142 1.158 RESID 50 (F): CA 61.800 61.800 61.753 0.047 RESID 50 (F): CB 38.200 38.200 38.652 -0.452 RESID 50 (F): H 7.890 7.890 8.368 -0.478 RESID 51 (W): N 118.900 118.900 117.836 1.064 RESID 51 (W): HA 4.210 4.210 4.105 0.105 RESID 51 (W): C 178.200 178.200 178.604 -0.404 RESID 51 (W): CA 59.900 59.900 59.983 -0.083 RESID 51 (W): CB 28.800 28.800 29.291 -0.491 RESID 51 (W): H 8.060 8.060 8.272 -0.212 RESID 52 (N): N 118.400 118.400 118.181 0.219 RESID 52 (N): HA 4.470 4.470 4.421 0.049 RESID 52 (N): C 178.000 178.000 177.657 0.343 RESID 52 (N): CA 55.900 55.900 56.309 -0.409 RESID 52 (N): CB 37.500 37.500 37.671 -0.171 RESID 52 (N): H 8.550 8.550 8.650 -0.100 RESID 53 (S): N 116.000 116.000 116.712 -0.712 RESID 53 (S): HA 3.800 3.800 4.147 -0.347 RESID 53 (S): C 176.500 176.500 176.546 -0.046 RESID 53 (S): CA 62.100 62.100 61.348 0.752 RESID 53 (S): CB 61.400 61.400 62.874 -1.474 RESID 53 (S): H 7.570 7.570 7.988 -0.418 RESID 54 (I): N 124.700 124.700 122.199 2.501 RESID 54 (I): HA 3.670 3.670 3.667 0.003 RESID 54 (I): C 178.100 178.100 178.050 0.050 RESID 54 (I): CA 62.200 62.200 64.018 -1.818 RESID 54 (I): CB 35.900 35.900 36.946 -1.046 RESID 54 (I): H 7.020 7.020 7.940 -0.920 RESID 55 (V): N 121.600 121.600 121.564 0.036 RESID 55 (V): HA 3.880 3.880 3.863 0.017 RESID 55 (V): C 178.300 178.300 178.443 -0.143 RESID 55 (V): CA 65.700 65.700 67.062 -1.363 RESID 55 (V): CB 31.500 31.500 31.502 -0.002 RESID 55 (V): H 8.540 8.540 8.437 0.103 RESID 56 (M): N 116.300 116.300 117.206 -0.906 RESID 56 (M): HA 3.920 3.920 4.032 -0.112 RESID 56 (M): C 179.200 179.200 178.780 0.420 RESID 56 (M): CA 58.400 58.400 57.614 0.786 RESID 56 (M): CB 31.800 31.800 31.374 0.426 RESID 56 (M): H 7.860 7.860 7.993 -0.133 RESID 57 (Q): N 119.900 119.900 117.253 2.647 RESID 57 (Q): HA 3.910 3.910 4.124 -0.214 RESID 57 (Q): C 178.300 178.300 178.232 0.068 RESID 57 (Q): CA 59.000 59.000 57.523 1.477 RESID 57 (Q): CB 28.400 28.400 27.876 0.524 RESID 57 (Q): H 7.610 7.610 8.015 -0.405 RESID 58 (R): N 121.500 121.500 119.329 2.171 RESID 58 (R): HA 3.900 3.900 4.389 -0.489 RESID 58 (R): C 179.300 179.300 178.201 1.099 RESID 58 (R): CA 60.100 60.100 58.118 1.982 RESID 58 (R): CB 29.500 29.500 30.927 -1.427 RESID 58 (R): H 8.480 8.480 8.114 0.366 RESID 59 (R): N 119.000 119.000 119.874 -0.874 RESID 59 (R): HA 3.330 3.330 3.423 -0.093 RESID 59 (R): C 179.800 179.800 177.165 2.635 RESID 59 (R): CA 59.100 59.100 58.053 1.047 RESID 59 (R): CB 29.500 29.500 29.492 0.008 RESID 59 (R): H 8.650 8.650 8.186 0.464 RESID 60 (K): N 120.000 120.000 117.265 2.735 RESID 60 (K): HA 3.870 3.870 4.079 -0.209 RESID 60 (K): C 178.000 178.000 177.957 0.043 RESID 60 (K): CA 58.900 58.900 58.501 0.399 RESID 60 (K): CB 31.800 31.800 31.792 0.008 RESID 60 (K): H 7.700 7.700 7.485 0.215 RESID 61 (N): N 114.100 114.100 116.287 -2.187 RESID 61 (N): HA 4.680 4.680 4.768 -0.088 RESID 61 (N): C 175.100 175.100 176.273 -1.173 RESID 61 (N): CA 53.100 53.100 53.619 -0.519 RESID 61 (N): CB 39.100 39.100 39.627 -0.527 RESID 61 (N): H 7.730 7.730 7.742 -0.012 RESID 62 (G): N 110.900 110.900 107.734 3.166 RESID 62 (G): C 174.000 174.000 174.511 -0.511 RESID 62 (G): CA 46.600 46.600 46.406 0.194 RESID 62 (G): H 7.850 7.850 8.030 -0.180 RESID 63 (V): N 124.100 124.100 117.634 6.466 RESID 63 (V): HA 3.760 3.760 4.185 -0.425 RESID 63 (V): C 172.600 172.600 175.504 -2.904 RESID 63 (V): CA 62.400 62.400 63.212 -0.812 RESID 63 (V): CB 32.100 32.100 33.033 -0.933 RESID 63 (V): H 8.540 8.540 8.498 0.042 RESID 64 (K): N 122.100 122.100 121.871 0.229 RESID 64 (K): HA 3.990 3.990 4.683 -0.693 RESID 64 (K): C 175.600 175.600 174.064 1.536 RESID 64 (K): CA 52.700 52.700 52.993 -0.293 RESID 64 (K): CB 33.100 33.100 32.107 0.993 RESID 64 (K): H 7.670 7.670 7.896 -0.226 RESID 65 (P): HA 4.140 4.140 3.976 0.164 RESID 65 (P): CA 61.300 61.300 62.896 -1.596 RESID 65 (P): CB 32.700 32.700 31.740 0.960 RESID 66 (F): N 123.500 123.500 123.165 0.335 RESID 66 (F): HA 4.580 4.580 4.349 0.231 RESID 66 (F): C 176.100 176.100 176.820 -0.720 RESID 66 (F): CA 59.000 59.000 58.229 0.771 RESID 66 (F): CB 37.000 37.000 38.610 -1.610 RESID 66 (F): H 8.160 8.160 7.699 0.461 RESID 67 (M): N 114.700 114.700 120.464 -5.764 RESID 67 (M): HA 5.110 5.110 4.467 0.643 RESID 67 (M): C 173.300 173.300 174.493 -1.193 RESID 67 (M): CA 50.300 50.300 53.233 -2.933 RESID 67 (M): CB 29.900 29.900 31.253 -1.353 RESID 67 (M): H 7.830 7.830 7.913 -0.083 RESID 68 (P): HA 4.250 4.250 4.623 -0.373 RESID 68 (P): CA 61.900 61.900 62.403 -0.503 RESID 68 (P): CB 30.800 30.800 32.286 -1.486 RESID 69 (T): N 111.100 111.100 114.251 -3.151 RESID 69 (T): HA 4.030 4.030 4.367 -0.337 RESID 69 (T): C 175.000 175.000 176.003 -1.003 RESID 69 (T): CA 61.100 61.100 60.287 0.813 RESID 69 (T): CB 70.400 70.400 70.645 -0.245 RESID 69 (T): H 8.260 8.260 8.929 -0.669 RESID 70 (A): N 123.100 123.100 123.521 -0.421 RESID 70 (A): HA 3.520 3.520 3.932 -0.412 RESID 70 (A): C 179.900 179.900 179.487 0.413 RESID 70 (A): CA 56.300 56.300 55.495 0.805 RESID 70 (A): CB 17.400 17.400 18.237 -0.837 RESID 70 (A): H 8.900 8.900 8.669 0.231 RESID 71 (A): N 118.600 118.600 119.615 -1.015 RESID 71 (A): HA 4.060 4.060 4.166 -0.106 RESID 71 (A): C 180.800 180.800 179.937 0.863 RESID 71 (A): CA 54.500 54.500 54.508 -0.008 RESID 71 (A): CB 17.700 17.700 18.393 -0.693 RESID 71 (A): H 8.510 8.510 8.487 0.023 RESID 72 (E): N 118.700 118.700 119.829 -1.129 RESID 72 (E): HA 4.020 4.020 4.022 -0.002 RESID 72 (E): C 179.700 179.700 179.207 0.493 RESID 72 (E): CA 58.700 58.700 59.673 -0.973 RESID 72 (E): CB 30.100 30.100 29.525 0.575 RESID 72 (E): H 7.180 7.180 7.896 -0.716 RESID 73 (R): N 119.100 119.100 119.188 -0.088 RESID 73 (R): HA 4.020 4.020 4.111 -0.091 RESID 73 (R): C 178.200 178.200 178.785 -0.585 RESID 73 (R): CA 61.000 61.000 59.661 1.339 RESID 73 (R): CB 28.200 28.200 29.970 -1.770 RESID 73 (R): H 8.850 8.850 8.592 0.258 RESID 74 (D): N 117.900 117.900 119.325 -1.425 RESID 74 (D): HA 4.430 4.430 4.431 -0.001 RESID 74 (D): C 178.900 178.900 178.305 0.595 RESID 74 (D): CA 57.400 57.400 57.638 -0.238 RESID 74 (D): CB 40.200 40.200 40.842 -0.642 RESID 74 (D): H 7.700 7.700 8.249 -0.549 RESID 75 (E): N 119.300 119.300 119.238 0.062 RESID 75 (E): HA 4.020 4.020 4.126 -0.106 RESID 75 (E): C 179.400 179.400 179.338 0.062 RESID 75 (E): CA 58.500 58.500 58.976 -0.476 RESID 75 (E): CB 29.000 29.000 29.540 -0.540 RESID 75 (E): H 7.200 7.200 8.184 -0.984 RESID 76 (I): N 122.800 122.800 121.536 1.264 RESID 76 (I): HA 3.750 3.750 3.857 -0.107 RESID 76 (I): C 178.800 178.800 178.165 0.635 RESID 76 (I): CA 65.200 65.200 65.268 -0.068 RESID 76 (I): CB 38.800 38.800 38.308 0.492 RESID 76 (I): H 8.360 8.360 8.557 -0.197 RESID 77 (L): N 118.200 118.200 121.019 -2.819 RESID 77 (L): HA 4.000 4.000 3.933 0.067 RESID 77 (L): C 180.100 180.100 179.520 0.580 RESID 77 (L): CA 57.600 57.600 58.227 -0.627 RESID 77 (L): CB 41.400 41.400 41.493 -0.093 RESID 77 (L): H 8.590 8.590 8.508 0.082 RESID 78 (R): N 119.400 119.400 118.752 0.648 RESID 78 (R): HA 3.970 3.970 3.960 0.010 RESID 78 (R): C 178.700 178.700 178.297 0.403 RESID 78 (R): CA 58.800 58.800 59.148 -0.347 RESID 78 (R): CB 29.900 29.900 30.106 -0.206 RESID 78 (R): H 7.910 7.910 8.230 -0.320 RESID 79 (A): N 120.100 120.100 120.914 -0.814 RESID 79 (A): HA 4.100 4.100 4.249 -0.149 RESID 79 (A): C 179.400 179.400 178.970 0.430 RESID 79 (A): CA 53.600 53.600 54.053 -0.453 RESID 79 (A): CB 18.200 18.200 18.771 -0.571 RESID 79 (A): H 7.660 7.660 7.764 -0.104 RESID 80 (V): N 115.400 115.400 117.553 -2.153 RESID 80 (V): HA 3.900 3.900 3.895 0.005 RESID 80 (V): C 177.100 177.100 177.252 -0.152 RESID 80 (V): CA 63.700 63.700 64.657 -0.957 RESID 80 (V): CB 31.500 31.500 32.141 -0.641 RESID 80 (V): H 7.490 7.490 8.206 -0.716 RESID 81 (G): N 107.500 107.500 107.112 0.388 RESID 81 (G): C 173.300 173.300 173.876 -0.576 RESID 81 (G): CA 45.300 45.300 45.489 -0.189 RESID 81 (G): H 7.450 7.450 8.163 -0.713 RESID 82 (N): N 120.400 120.400 116.897 3.503 RESID 82 (N): HA 4.390 4.390 4.756 -0.366 RESID 82 (N): C 174.300 174.300 173.385 0.915 RESID 82 (N): CA 52.100 52.100 52.208 -0.108 RESID 82 (N): CB 39.000 39.000 40.431 -1.431 RESID 82 (N): H 7.860 7.860 7.340 0.520 RESID 83 (M): N 121.800 121.800 120.556 1.244 RESID 83 (M): HA 4.340 4.340 4.359 -0.019 RESID 83 (M): C 176.500 176.500 174.963 1.537 RESID 83 (M): CA 52.500 52.500 52.865 -0.365 RESID 83 (M): CB 30.900 30.900 33.062 -2.162 RESID 83 (M): H 8.370 8.370 8.328 0.042 RESID 84 (P): HA 4.150 4.150 4.080 0.070 RESID 84 (P): CA 62.800 62.800 63.385 -0.584 RESID 84 (P): CB 31.000 31.000 30.809 0.191 N HA C CA CB H RESID 16 (C): -2.409 0.901 -0.173 -4.130 17.341 -0.565 RESID 17 (L): -4.591 -0.203 0.283 0.974 0.282 -1.407 RESID 18 (S): -0.270 -0.086 1.282 -0.623 -0.894 0.183 RESID 19 (E): 2.741 -0.410 1.116 2.413 -1.234 1.866 RESID 20 (S): 0.613 -0.526 1.020 -1.634 -1.094 0.182 RESID 21 (D): 1.099 -0.246 0.708 -0.460 -1.318 0.339 RESID 22 (A): 0.134 -0.328 0.274 -0.677 -0.608 0.400 RESID 23 (S): 0.338 0.224 ----- 0.071 -0.349 -0.925 RESID 24 (T): ----- -0.256 ----- -0.451 -0.717 ----- RESID 25 (R): 0.439 -0.015 -0.574 -0.349 -0.317 -0.181 RESID 26 (C): -3.454 -0.274 0.813 -1.795 13.204 -0.851 RESID 27 (L): 0.965 -0.635 -0.561 0.098 -0.036 -0.763 RESID 28 (D): -0.657 -0.177 0.322 -0.767 -0.133 -0.169 RESID 29 (E): -1.775 -0.054 -0.347 -1.347 0.073 -0.195 RESID 30 (N): -0.515 0.000 0.279 0.606 -0.186 -0.765 RESID 31 (N): -1.085 -0.269 -0.267 0.317 0.026 -0.718 RESID 32 (Y): -5.495 -0.769 -0.509 1.136 -1.524 0.506 RESID 33 (D): -3.380 -0.137 -0.510 0.451 1.505 -1.401 RESID 34 (R): 4.239 -0.523 0.920 -0.048 -0.287 0.273 RESID 35 (E): 0.879 -0.383 0.381 0.777 -1.164 0.100 RESID 36 (R): -0.848 -0.150 0.373 -0.317 -0.945 -0.231 RESID 37 (C): -5.386 0.244 0.549 -3.745 15.537 -0.725 RESID 38 (S): 1.457 -0.224 ----- 0.413 ----- 0.042 RESID 39 (T): ----- -0.230 ----- -0.632 -0.848 ----- RESID 40 (Y): -0.707 -0.294 1.381 1.298 -0.050 -0.764 RESID 41 (F): 3.486 0.135 0.626 0.351 -0.020 0.137 RESID 42 (L): -0.687 0.028 -0.135 -1.111 -0.338 -0.403 RESID 43 (R): 0.447 0.186 -0.218 0.872 -1.054 -0.635 RESID 44 (Y): -3.881 -0.162 1.444 0.418 -0.854 -0.707 RESID 46 (N): -0.988 -0.224 0.458 -0.830 -0.713 0.079 RESID 47 (C): 3.129 -1.568 -1.155 -2.283 15.952 -0.185 RESID 48 (R): 0.665 -0.343 0.486 -2.571 -1.454 -0.473 RESID 49 (R): -0.830 -0.184 0.216 -0.053 -0.307 -0.046 RESID 50 (F): 0.395 -0.103 1.158 0.047 -0.452 -0.478 RESID 51 (W): 1.064 0.105 -0.404 -0.083 -0.491 -0.212 RESID 52 (N): 0.219 0.049 0.343 -0.409 -0.171 -0.100 RESID 53 (S): -0.712 -0.347 -0.046 0.752 -1.474 -0.418 RESID 54 (I): 2.501 0.003 0.050 -1.818 -1.046 -0.920 RESID 55 (V): 0.036 0.017 -0.143 -1.363 -0.002 0.103 RESID 56 (M): -0.906 -0.112 0.420 0.786 0.426 -0.133 RESID 57 (Q): 2.647 -0.214 0.068 1.477 0.524 -0.405 RESID 58 (R): 2.171 -0.489 1.099 1.982 -1.427 0.366 RESID 59 (R): -0.874 -0.093 2.635 1.047 0.008 0.464 RESID 60 (K): 2.735 -0.209 0.043 0.399 0.008 0.215 RESID 61 (N): -2.187 -0.088 -1.173 -0.519 -0.527 -0.012 RESID 62 (G): 3.166 ----- -0.511 0.194 ----- -0.180 RESID 63 (V): 6.466 -0.425 -2.904 -0.812 -0.933 0.042 RESID 64 (K): 0.229 -0.693 1.536 -0.293 0.993 -0.226 RESID 65 (P): ----- 0.164 ----- -1.596 0.960 ----- RESID 66 (F): 0.335 0.231 -0.720 0.771 -1.610 0.461 RESID 67 (M): -5.764 0.643 -1.193 -2.933 -1.353 -0.083 RESID 68 (P): ----- -0.373 ----- -0.503 -1.486 ----- RESID 69 (T): -3.151 -0.337 -1.003 0.813 -0.245 -0.669 RESID 70 (A): -0.421 -0.412 0.413 0.805 -0.837 0.231 RESID 71 (A): -1.015 -0.106 0.863 -0.008 -0.693 0.023 RESID 72 (E): -1.129 -0.002 0.493 -0.973 0.575 -0.716 RESID 73 (R): -0.088 -0.091 -0.585 1.339 -1.770 0.258 RESID 74 (D): -1.425 -0.001 0.595 -0.238 -0.642 -0.549 RESID 75 (E): 0.062 -0.106 0.062 -0.476 -0.540 -0.984 RESID 76 (I): 1.264 -0.107 0.635 -0.068 0.492 -0.197 RESID 77 (L): -2.819 0.067 0.580 -0.627 -0.093 0.082 RESID 78 (R): 0.648 0.010 0.403 -0.347 -0.206 -0.320 RESID 79 (A): -0.814 -0.149 0.430 -0.453 -0.571 -0.104 RESID 80 (V): -2.153 0.005 -0.152 -0.957 -0.641 -0.716 RESID 81 (G): 0.388 ----- -0.576 -0.189 ----- -0.713 RESID 82 (N): 3.503 -0.366 0.915 -0.108 -1.431 0.520 RESID 83 (M): 1.244 -0.019 1.537 -0.365 -2.162 0.042 RESID 84 (P): ----- 0.070 ----- -0.584 0.191 ----- DATA CS_STAT_INFO N RMS: 2.355 ppm Count: 63 Average Difference: 0.170 +/- 2.367 ppm DATA CS_STAT_INFO HA RMS: 0.355 ppm Count: 71 Average Difference: 0.136 +/- 0.330 ppm DATA CS_STAT_INFO C RMS: 0.872 ppm Count: 61 Average Difference: -0.219 +/- 0.851 ppm DATA CS_STAT_INFO CA RMS: 1.212 ppm Count: 69 Average Difference: 0.263 +/- 1.191 ppm DATA CS_STAT_INFO CB RMS: 3.930 ppm Count: 66 Average Difference: -0.456 +/- 3.934 ppm DATA CS_STAT_INFO HN RMS: 0.568 ppm Count: 63 Average Difference: 0.212 +/- 0.531 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 15 (P): HA 4.250 4.250 4.389 -0.139 RESID 15 (P): CA 63.100 63.100 62.251 0.849 RESID 15 (P): CB 32.100 32.100 32.890 -0.790 RESID 16 (C): N 118.700 118.700 120.970 -2.270 RESID 16 (C): HA 5.510 5.510 4.624 0.886 RESID 16 (C): C 175.400 175.400 175.817 -0.417 RESID 16 (C): CA 53.700 53.700 59.181 -5.481 RESID 16 (C): CB 43.400 43.400 25.385 18.015 RESID 16 (C): H 7.980 7.980 8.281 -0.301 RESID 17 (L): N 122.400 122.400 124.396 -1.996 RESID 17 (L): HA 3.970 3.970 4.230 -0.260 RESID 17 (L): C 178.700 178.700 178.554 0.146 RESID 17 (L): CA 58.000 58.000 57.890 0.110 RESID 17 (L): CB 41.900 41.900 41.630 0.271 RESID 17 (L): H 7.420 7.420 7.771 -0.351 RESID 18 (S): N 114.700 114.700 115.172 -0.472 RESID 18 (S): HA 4.120 4.120 4.192 -0.072 RESID 18 (S): C 177.700 177.700 176.683 1.017 RESID 18 (S): CA 62.000 62.000 62.304 -0.304 RESID 18 (S): CB 62.000 62.000 62.693 -0.693 RESID 18 (S): H 8.810 8.810 8.465 0.345 RESID 19 (E): N 123.500 123.500 121.860 1.640 RESID 19 (E): HA 3.990 3.990 4.226 -0.236 RESID 19 (E): C 180.300 180.300 178.704 1.596 RESID 19 (E): CA 60.800 60.800 58.933 1.867 RESID 19 (E): CB 28.100 28.100 29.219 -1.119 RESID 19 (E): H 9.690 9.690 8.818 0.872 RESID 20 (S): N 118.100 118.100 115.225 2.875 RESID 20 (S): HA 3.670 3.670 4.132 -0.462 RESID 20 (S): C 177.600 177.600 176.006 1.594 RESID 20 (S): CA 60.900 60.900 62.084 -1.184 RESID 20 (S): CB 61.900 61.900 62.935 -1.035 RESID 20 (S): H 8.590 8.590 8.241 0.349 RESID 21 (D): N 122.700 122.700 122.380 0.320 RESID 21 (D): HA 4.180 4.180 4.422 -0.242 RESID 21 (D): C 178.600 178.600 177.638 0.962 RESID 21 (D): CA 56.800 56.800 57.153 -0.353 RESID 21 (D): CB 39.500 39.500 40.966 -1.466 RESID 21 (D): H 8.630 8.630 8.201 0.429 RESID 22 (A): N 121.100 121.100 121.857 -0.757 RESID 22 (A): HA 3.850 3.850 4.060 -0.210 RESID 22 (A): C 180.100 180.100 179.416 0.684 RESID 22 (A): CA 54.500 54.500 55.106 -0.606 RESID 22 (A): CB 18.000 18.000 18.286 -0.286 RESID 22 (A): H 8.060 8.060 7.969 0.091 RESID 23 (S): N 115.000 115.000 113.293 1.707 RESID 23 (S): HA 3.620 3.620 3.029 0.591 RESID 23 (S): CA 62.000 62.000 61.094 0.906 RESID 23 (S): CB 61.800 61.800 62.441 -0.641 RESID 23 (S): H 7.440 7.440 8.300 -0.860 RESID 24 (T): HA 3.630 3.630 3.988 -0.358 RESID 24 (T): CA 66.300 66.300 66.525 -0.225 RESID 24 (T): CB 67.900 67.900 68.429 -0.529 RESID 25 (R): N 121.200 121.200 121.423 -0.223 RESID 25 (R): HA 3.990 3.990 4.121 -0.131 RESID 25 (R): C 177.600 177.600 178.340 -0.740 RESID 25 (R): CA 58.900 58.900 58.921 -0.021 RESID 25 (R): CB 29.000 29.000 29.283 -0.283 RESID 25 (R): H 8.080 8.080 8.389 -0.309 RESID 26 (C): N 116.700 116.700 120.333 -3.633 RESID 26 (C): HA 3.890 3.890 4.142 -0.252 RESID 26 (C): C 177.700 177.700 176.809 0.891 RESID 26 (C): CA 60.400 60.400 62.304 -1.904 RESID 26 (C): CB 38.700 38.700 25.499 13.201 RESID 26 (C): H 7.390 7.390 7.999 -0.609 RESID 27 (L): N 121.800 121.800 120.721 1.079 RESID 27 (L): HA 3.470 3.470 4.114 -0.644 RESID 27 (L): C 178.500 178.500 179.156 -0.656 RESID 27 (L): CA 57.800 57.800 57.819 -0.019 RESID 27 (L): CB 41.200 41.200 41.428 -0.228 RESID 27 (L): H 7.630 7.630 8.546 -0.916 RESID 28 (D): N 118.800 118.800 118.693 0.107 RESID 28 (D): HA 4.060 4.060 4.395 -0.335 RESID 28 (D): C 178.800 178.800 178.524 0.276 RESID 28 (D): CA 56.700 56.700 56.917 -0.217 RESID 28 (D): CB 40.700 40.700 41.050 -0.350 RESID 28 (D): H 7.990 7.990 8.262 -0.272 RESID 29 (E): N 116.600 116.600 118.396 -1.796 RESID 29 (E): HA 4.100 4.100 4.172 -0.072 RESID 29 (E): C 176.800 176.800 177.227 -0.427 RESID 29 (E): CA 56.800 56.800 58.611 -1.811 RESID 29 (E): CB 30.600 30.600 30.505 0.095 RESID 29 (E): H 7.770 7.770 8.018 -0.248 RESID 30 (N): N 117.400 117.400 117.959 -0.559 RESID 30 (N): HA 4.920 4.920 4.881 0.039 RESID 30 (N): C 174.600 174.600 174.401 0.199 RESID 30 (N): CA 52.900 52.900 51.771 1.129 RESID 30 (N): CB 38.900 38.900 38.087 0.813 RESID 30 (N): H 7.470 7.470 8.320 -0.850 RESID 31 (N): N 117.100 117.100 121.022 -3.922 RESID 31 (N): HA 4.140 4.140 4.408 -0.268 RESID 31 (N): C 174.400 174.400 174.624 -0.224 RESID 31 (N): CA 54.600 54.600 54.018 0.582 RESID 31 (N): CB 37.100 37.100 37.395 -0.295 RESID 31 (N): H 8.440 8.440 9.124 -0.684 RESID 32 (Y): N 110.300 110.300 114.706 -4.406 RESID 32 (Y): HA 3.400 3.400 4.122 -0.722 RESID 32 (Y): C 174.100 174.100 174.484 -0.384 RESID 32 (Y): CA 59.200 59.200 58.278 0.922 RESID 32 (Y): CB 35.000 35.000 37.239 -2.239 RESID 32 (Y): H 8.640 8.640 8.714 -0.074 RESID 33 (D): N 118.800 118.800 122.419 -3.619 RESID 33 (D): HA 4.560 4.560 4.652 -0.092 RESID 33 (D): C 175.800 175.800 176.317 -0.517 RESID 33 (D): CA 53.200 53.200 53.072 0.128 RESID 33 (D): CB 40.800 40.800 39.435 1.365 RESID 33 (D): H 7.190 7.190 8.510 -1.320 RESID 34 (R): N 124.700 124.700 121.448 3.252 RESID 34 (R): HA 3.580 3.580 4.161 -0.581 RESID 34 (R): C 178.500 178.500 177.858 0.642 RESID 34 (R): CA 58.900 58.900 59.082 -0.182 RESID 34 (R): CB 29.500 29.500 29.780 -0.280 RESID 34 (R): H 8.360 8.360 8.279 0.081 RESID 35 (E): N 118.400 118.400 120.002 -1.602 RESID 35 (E): HA 4.050 4.050 4.425 -0.375 RESID 35 (E): C 179.700 179.700 179.468 0.232 RESID 35 (E): CA 58.200 58.200 58.165 0.035 RESID 35 (E): CB 28.300 28.300 29.606 -1.306 RESID 35 (E): H 8.260 8.260 8.029 0.231 RESID 36 (R): N 119.000 119.000 121.061 -2.061 RESID 36 (R): HA 4.190 4.190 4.220 -0.030 RESID 36 (R): C 177.800 177.800 178.616 -0.816 RESID 36 (R): CA 56.900 56.900 58.373 -1.473 RESID 36 (R): CB 29.400 29.400 30.386 -0.986 RESID 36 (R): H 7.730 7.730 8.247 -0.517 RESID 37 (C): N 114.000 114.000 117.951 -3.951 RESID 37 (C): HA 5.140 5.140 4.913 0.227 RESID 37 (C): C 176.000 176.000 175.806 0.194 RESID 37 (C): CA 53.800 53.800 57.689 -3.889 RESID 37 (C): CB 41.400 41.400 25.136 16.264 RESID 37 (C): H 7.300 7.300 8.228 -0.928 RESID 38 (S): N 119.100 119.100 118.011 1.089 RESID 38 (S): HA 4.190 4.190 4.579 -0.389 RESID 38 (S): CA 62.500 62.500 61.711 0.789 RESID 38 (S): H 7.730 7.730 7.992 -0.262 RESID 39 (T): HA 3.890 3.890 3.983 -0.093 RESID 39 (T): CA 65.700 65.700 65.987 -0.287 RESID 39 (T): CB 67.700 67.700 68.427 -0.727 RESID 40 (Y): N 120.300 120.300 120.327 -0.027 RESID 40 (Y): HA 3.940 3.940 4.035 -0.095 RESID 40 (Y): C 179.700 179.700 177.458 2.242 RESID 40 (Y): CA 61.700 61.700 61.451 0.249 RESID 40 (Y): CB 37.400 37.400 37.454 -0.054 RESID 40 (Y): H 7.190 7.190 7.703 -0.513 RESID 41 (F): N 120.200 120.200 117.031 3.169 RESID 41 (F): HA 4.370 4.370 4.365 0.005 RESID 41 (F): C 178.400 178.400 177.704 0.696 RESID 41 (F): CA 61.800 61.800 60.771 1.029 RESID 41 (F): CB 38.200 38.200 38.364 -0.164 RESID 41 (F): H 7.640 7.640 7.375 0.265 RESID 42 (L): N 121.600 121.600 122.585 -0.985 RESID 42 (L): HA 4.100 4.100 4.089 0.011 RESID 42 (L): C 178.000 178.000 178.107 -0.107 RESID 42 (L): CA 57.600 57.600 58.586 -0.986 RESID 42 (L): CB 41.300 41.300 41.633 -0.333 RESID 42 (L): H 8.320 8.320 9.064 -0.744 RESID 43 (R): N 118.200 118.200 117.715 0.485 RESID 43 (R): HA 4.140 4.140 3.953 0.187 RESID 43 (R): C 178.600 178.600 178.744 -0.144 RESID 43 (R): CA 60.700 60.700 59.837 0.863 RESID 43 (R): CB 29.000 29.000 30.058 -1.058 RESID 43 (R): H 7.700 7.700 8.430 -0.730 RESID 44 (Y): N 117.700 117.700 121.574 -3.874 RESID 44 (Y): HA 3.950 3.950 4.254 -0.304 RESID 44 (Y): C 178.500 178.500 177.127 1.373 RESID 44 (Y): CA 62.200 62.200 60.405 1.795 RESID 44 (Y): CB 37.600 37.600 38.540 -0.940 RESID 44 (Y): H 7.660 7.660 8.371 -0.711 RESID 46 (N): N 117.700 117.700 118.023 -0.323 RESID 46 (N): HA 4.340 4.340 4.601 -0.261 RESID 46 (N): C 177.800 177.800 177.922 -0.122 RESID 46 (N): CA 55.100 55.100 55.760 -0.660 RESID 46 (N): CB 37.200 37.200 37.876 -0.676 RESID 46 (N): H 8.640 8.640 8.339 0.301 RESID 47 (C): N 124.800 124.800 120.204 4.596 RESID 47 (C): HA 2.620 2.620 4.166 -1.546 RESID 47 (C): C 175.500 175.500 176.920 -1.420 RESID 47 (C): CA 59.600 59.600 63.136 -3.537 RESID 47 (C): CB 41.800 41.800 25.547 16.253 RESID 47 (C): H 8.280 8.280 8.459 -0.179 RESID 48 (R): N 121.100 121.100 119.481 1.619 RESID 48 (R): HA 3.690 3.690 4.030 -0.340 RESID 48 (R): C 179.600 179.600 178.795 0.805 RESID 48 (R): CA 57.200 57.200 59.108 -1.908 RESID 48 (R): CB 28.200 28.200 29.335 -1.135 RESID 48 (R): H 8.000 8.000 8.151 -0.151 RESID 49 (R): N 118.800 118.800 119.541 -0.741 RESID 49 (R): HA 3.880 3.880 4.025 -0.145 RESID 49 (R): C 178.900 178.900 178.567 0.333 RESID 49 (R): CA 59.400 59.400 59.878 -0.478 RESID 49 (R): CB 29.800 29.800 30.050 -0.250 RESID 49 (R): H 8.150 8.150 8.457 -0.307 RESID 50 (F): N 121.000 121.000 120.746 0.254 RESID 50 (F): HA 3.940 3.940 4.072 -0.132 RESID 50 (F): C 178.300 178.300 177.248 1.052 RESID 50 (F): CA 61.800 61.800 61.785 0.015 RESID 50 (F): CB 38.200 38.200 38.644 -0.444 RESID 50 (F): H 7.890 7.890 8.303 -0.413 RESID 51 (W): N 118.900 118.900 117.964 0.936 RESID 51 (W): HA 4.210 4.210 4.054 0.156 RESID 51 (W): C 178.200 178.200 178.632 -0.432 RESID 51 (W): CA 59.900 59.900 60.468 -0.568 RESID 51 (W): CB 28.800 28.800 29.284 -0.484 RESID 51 (W): H 8.060 8.060 8.316 -0.256 RESID 52 (N): N 118.400 118.400 118.113 0.287 RESID 52 (N): HA 4.470 4.470 4.467 0.003 RESID 52 (N): C 178.000 178.000 177.884 0.116 RESID 52 (N): CA 55.900 55.900 56.293 -0.393 RESID 52 (N): CB 37.500 37.500 37.732 -0.232 RESID 52 (N): H 8.550 8.550 8.870 -0.320 RESID 53 (S): N 116.000 116.000 116.923 -0.923 RESID 53 (S): HA 3.800 3.800 4.241 -0.441 RESID 53 (S): C 176.500 176.500 176.350 0.150 RESID 53 (S): CA 62.100 62.100 61.952 0.148 RESID 53 (S): CB 61.400 61.400 62.973 -1.573 RESID 53 (S): H 7.570 7.570 8.062 -0.492 RESID 54 (I): N 124.700 124.700 122.538 2.162 RESID 54 (I): HA 3.670 3.670 3.628 0.042 RESID 54 (I): C 178.100 178.100 177.562 0.538 RESID 54 (I): CA 62.200 62.200 64.067 -1.867 RESID 54 (I): CB 35.900 35.900 36.578 -0.678 RESID 54 (I): H 7.020 7.020 8.101 -1.081 RESID 55 (V): N 121.600 121.600 121.360 0.240 RESID 55 (V): HA 3.880 3.880 3.719 0.161 RESID 55 (V): C 178.300 178.300 178.651 -0.351 RESID 55 (V): CA 65.700 65.700 66.499 -0.799 RESID 55 (V): CB 31.500 31.500 31.055 0.445 RESID 55 (V): H 8.540 8.540 8.340 0.200 RESID 56 (M): N 116.300 116.300 117.540 -1.240 RESID 56 (M): HA 3.920 3.920 3.973 -0.053 RESID 56 (M): C 179.200 179.200 178.973 0.227 RESID 56 (M): CA 58.400 58.400 57.728 0.672 RESID 56 (M): CB 31.800 31.800 31.123 0.677 RESID 56 (M): H 7.860 7.860 8.101 -0.241 RESID 57 (Q): N 119.900 119.900 116.920 2.980 RESID 57 (Q): HA 3.910 3.910 4.059 -0.149 RESID 57 (Q): C 178.300 178.300 178.117 0.183 RESID 57 (Q): CA 59.000 59.000 57.866 1.134 RESID 57 (Q): CB 28.400 28.400 28.559 -0.159 RESID 57 (Q): H 7.610 7.610 8.046 -0.436 RESID 58 (R): N 121.500 121.500 117.525 3.975 RESID 58 (R): HA 3.900 3.900 4.422 -0.522 RESID 58 (R): C 179.300 179.300 178.291 1.009 RESID 58 (R): CA 60.100 60.100 57.519 2.581 RESID 58 (R): CB 29.500 29.500 30.848 -1.348 RESID 58 (R): H 8.480 8.480 8.068 0.412 RESID 59 (R): N 119.000 119.000 120.572 -1.572 RESID 59 (R): HA 3.330 3.330 3.035 0.295 RESID 59 (R): C 179.800 179.800 177.753 2.047 RESID 59 (R): CA 59.100 59.100 58.070 1.030 RESID 59 (R): CB 29.500 29.500 29.268 0.232 RESID 59 (R): H 8.650 8.650 8.146 0.504 RESID 60 (K): N 120.000 120.000 119.392 0.608 RESID 60 (K): HA 3.870 3.870 4.008 -0.138 RESID 60 (K): C 178.000 178.000 177.677 0.323 RESID 60 (K): CA 58.900 58.900 58.670 0.230 RESID 60 (K): CB 31.800 31.800 31.462 0.338 RESID 60 (K): H 7.700 7.700 7.829 -0.129 RESID 61 (N): N 114.100 114.100 114.937 -0.837 RESID 61 (N): HA 4.680 4.680 4.806 -0.126 RESID 61 (N): C 175.100 175.100 175.476 -0.376 RESID 61 (N): CA 53.100 53.100 53.145 -0.045 RESID 61 (N): CB 39.100 39.100 39.283 -0.183 RESID 61 (N): H 7.730 7.730 7.679 0.051 RESID 62 (G): N 110.900 110.900 107.619 3.281 RESID 62 (G): C 174.000 174.000 174.922 -0.922 RESID 62 (G): CA 46.600 46.600 46.634 -0.034 RESID 62 (G): H 7.850 7.850 7.912 -0.062 RESID 63 (V): N 124.100 124.100 118.459 5.641 RESID 63 (V): HA 3.760 3.760 4.131 -0.371 RESID 63 (V): C 172.600 172.600 175.291 -2.691 RESID 63 (V): CA 62.400 62.400 63.158 -0.758 RESID 63 (V): CB 32.100 32.100 32.643 -0.543 RESID 63 (V): H 8.540 8.540 8.372 0.168 RESID 64 (K): N 122.100 122.100 120.411 1.689 RESID 64 (K): HA 3.990 3.990 4.748 -0.758 RESID 64 (K): C 175.600 175.600 173.790 1.810 RESID 64 (K): CA 52.700 52.700 53.008 -0.307 RESID 64 (K): CB 33.100 33.100 32.821 0.279 RESID 64 (K): H 7.670 7.670 7.808 -0.138 RESID 65 (P): HA 4.140 4.140 4.088 0.052 RESID 65 (P): CA 61.300 61.300 62.847 -1.547 RESID 65 (P): CB 32.700 32.700 31.755 0.945 RESID 66 (F): N 123.500 123.500 123.291 0.209 RESID 66 (F): HA 4.580 4.580 4.326 0.254 RESID 66 (F): C 176.100 176.100 176.735 -0.635 RESID 66 (F): CA 59.000 59.000 57.776 1.224 RESID 66 (F): CB 37.000 37.000 38.478 -1.478 RESID 66 (F): H 8.160 8.160 7.652 0.508 RESID 67 (M): N 114.700 114.700 120.392 -5.692 RESID 67 (M): HA 5.110 5.110 4.503 0.607 RESID 67 (M): C 173.300 173.300 174.777 -1.477 RESID 67 (M): CA 50.300 50.300 53.198 -2.898 RESID 67 (M): CB 29.900 29.900 30.955 -1.055 RESID 67 (M): H 7.830 7.830 8.007 -0.177 RESID 68 (P): HA 4.250 4.250 4.600 -0.350 RESID 68 (P): CA 61.900 61.900 62.524 -0.624 RESID 68 (P): CB 30.800 30.800 32.989 -2.189 RESID 69 (T): N 111.100 111.100 112.922 -1.822 RESID 69 (T): HA 4.030 4.030 4.364 -0.334 RESID 69 (T): C 175.000 175.000 176.029 -1.029 RESID 69 (T): CA 61.100 61.100 60.407 0.693 RESID 69 (T): CB 70.400 70.400 70.705 -0.305 RESID 69 (T): H 8.260 8.260 8.872 -0.612 RESID 70 (A): N 123.100 123.100 124.250 -1.150 RESID 70 (A): HA 3.520 3.520 3.991 -0.471 RESID 70 (A): C 179.900 179.900 179.354 0.546 RESID 70 (A): CA 56.300 56.300 55.411 0.889 RESID 70 (A): CB 17.400 17.400 18.323 -0.923 RESID 70 (A): H 8.900 8.900 8.667 0.233 RESID 71 (A): N 118.600 118.600 120.040 -1.440 RESID 71 (A): HA 4.060 4.060 4.157 -0.097 RESID 71 (A): C 180.800 180.800 179.937 0.863 RESID 71 (A): CA 54.500 54.500 54.675 -0.175 RESID 71 (A): CB 17.700 17.700 18.437 -0.737 RESID 71 (A): H 8.510 8.510 8.482 0.028 RESID 72 (E): N 118.700 118.700 119.626 -0.926 RESID 72 (E): HA 4.020 4.020 3.999 0.021 RESID 72 (E): C 179.700 179.700 179.210 0.490 RESID 72 (E): CA 58.700 58.700 59.542 -0.842 RESID 72 (E): CB 30.100 30.100 29.651 0.449 RESID 72 (E): H 7.180 7.180 7.868 -0.688 RESID 73 (R): N 119.100 119.100 119.267 -0.167 RESID 73 (R): HA 4.020 4.020 4.241 -0.221 RESID 73 (R): C 178.200 178.200 178.773 -0.573 RESID 73 (R): CA 61.000 61.000 59.834 1.166 RESID 73 (R): CB 28.200 28.200 30.074 -1.874 RESID 73 (R): H 8.850 8.850 8.606 0.244 RESID 74 (D): N 117.900 117.900 119.249 -1.349 RESID 74 (D): HA 4.430 4.430 4.437 -0.007 RESID 74 (D): C 178.900 178.900 178.330 0.570 RESID 74 (D): CA 57.400 57.400 57.694 -0.293 RESID 74 (D): CB 40.200 40.200 40.911 -0.711 RESID 74 (D): H 7.700 7.700 8.276 -0.576 RESID 75 (E): N 119.300 119.300 119.174 0.126 RESID 75 (E): HA 4.020 4.020 4.101 -0.081 RESID 75 (E): C 179.400 179.400 179.302 0.098 RESID 75 (E): CA 58.500 58.500 58.910 -0.410 RESID 75 (E): CB 29.000 29.000 29.444 -0.444 RESID 75 (E): H 7.200 7.200 8.104 -0.904 RESID 76 (I): N 122.800 122.800 121.486 1.314 RESID 76 (I): HA 3.750 3.750 3.821 -0.071 RESID 76 (I): C 178.800 178.800 178.101 0.699 RESID 76 (I): CA 65.200 65.200 65.341 -0.141 RESID 76 (I): CB 38.800 38.800 38.239 0.561 RESID 76 (I): H 8.360 8.360 8.444 -0.083 RESID 77 (L): N 118.200 118.200 120.745 -2.545 RESID 77 (L): HA 4.000 4.000 3.986 0.014 RESID 77 (L): C 180.100 180.100 179.615 0.485 RESID 77 (L): CA 57.600 57.600 58.087 -0.487 RESID 77 (L): CB 41.400 41.400 41.573 -0.173 RESID 77 (L): H 8.590 8.590 8.493 0.097 RESID 78 (R): N 119.400 119.400 118.985 0.415 RESID 78 (R): HA 3.970 3.970 4.054 -0.084 RESID 78 (R): C 178.700 178.700 177.749 0.951 RESID 78 (R): CA 58.800 58.800 58.931 -0.131 RESID 78 (R): CB 29.900 29.900 30.038 -0.138 RESID 78 (R): H 7.910 7.910 8.202 -0.292 RESID 79 (A): N 120.100 120.100 121.109 -1.009 RESID 79 (A): HA 4.100 4.100 4.202 -0.102 RESID 79 (A): C 179.400 179.400 179.151 0.249 RESID 79 (A): CA 53.600 53.600 54.152 -0.552 RESID 79 (A): CB 18.200 18.200 18.809 -0.609 RESID 79 (A): H 7.660 7.660 7.642 0.018 RESID 80 (V): N 115.400 115.400 117.178 -1.778 RESID 80 (V): HA 3.900 3.900 3.824 0.076 RESID 80 (V): C 177.100 177.100 177.276 -0.176 RESID 80 (V): CA 63.700 63.700 64.801 -1.101 RESID 80 (V): CB 31.500 31.500 32.016 -0.516 RESID 80 (V): H 7.490 7.490 8.212 -0.722 RESID 81 (G): N 107.500 107.500 106.888 0.612 RESID 81 (G): C 173.300 173.300 173.716 -0.416 RESID 81 (G): CA 45.300 45.300 45.439 -0.139 RESID 81 (G): H 7.450 7.450 8.064 -0.614 RESID 82 (N): N 120.400 120.400 116.516 3.884 RESID 82 (N): HA 4.390 4.390 4.707 -0.317 RESID 82 (N): C 174.300 174.300 173.019 1.281 RESID 82 (N): CA 52.100 52.100 51.952 0.148 RESID 82 (N): CB 39.000 39.000 40.415 -1.415 RESID 82 (N): H 7.860 7.860 7.511 0.349 RESID 83 (M): N 121.800 121.800 120.834 0.966 RESID 83 (M): HA 4.340 4.340 4.217 0.123 RESID 83 (M): C 176.500 176.500 174.960 1.540 RESID 83 (M): CA 52.500 52.500 53.700 -1.200 RESID 83 (M): CB 30.900 30.900 32.856 -1.956 RESID 83 (M): H 8.370 8.370 8.171 0.199 RESID 84 (P): HA 4.150 4.150 4.114 0.036 RESID 84 (P): CA 62.800 62.800 63.198 -0.398 RESID 84 (P): CB 31.000 31.000 31.173 -0.173 N HA C CA CB H RESID 16 (C): -2.270 0.886 -0.417 -5.481 18.015 -0.301 RESID 17 (L): -1.996 -0.260 0.146 0.110 0.271 -0.351 RESID 18 (S): -0.472 -0.072 1.017 -0.304 -0.693 0.345 RESID 19 (E): 1.640 -0.236 1.596 1.867 -1.119 0.872 RESID 20 (S): 2.875 -0.462 1.594 -1.184 -1.035 0.349 RESID 21 (D): 0.320 -0.242 0.962 -0.353 -1.466 0.429 RESID 22 (A): -0.757 -0.210 0.684 -0.606 -0.286 0.091 RESID 23 (S): 1.707 0.591 ----- 0.906 -0.641 -0.860 RESID 24 (T): ----- -0.358 ----- -0.225 -0.529 ----- RESID 25 (R): -0.223 -0.131 -0.740 -0.021 -0.283 -0.309 RESID 26 (C): -3.633 -0.252 0.891 -1.904 13.201 -0.609 RESID 27 (L): 1.079 -0.644 -0.656 -0.019 -0.228 -0.916 RESID 28 (D): 0.107 -0.335 0.276 -0.217 -0.350 -0.272 RESID 29 (E): -1.796 -0.072 -0.427 -1.811 0.095 -0.248 RESID 30 (N): -0.559 0.039 0.199 1.129 0.813 -0.850 RESID 31 (N): -3.922 -0.268 -0.224 0.582 -0.295 -0.684 RESID 32 (Y): -4.406 -0.722 -0.384 0.922 -2.239 -0.074 RESID 33 (D): -3.619 -0.092 -0.517 0.128 1.365 -1.320 RESID 34 (R): 3.252 -0.581 0.642 -0.182 -0.280 0.081 RESID 35 (E): -1.602 -0.375 0.232 0.035 -1.306 0.231 RESID 36 (R): -2.061 -0.030 -0.816 -1.473 -0.986 -0.517 RESID 37 (C): -3.951 0.227 0.194 -3.889 16.264 -0.928 RESID 38 (S): 1.089 -0.389 ----- 0.789 ----- -0.262 RESID 39 (T): ----- -0.093 ----- -0.287 -0.727 ----- RESID 40 (Y): -0.027 -0.095 2.242 0.249 -0.054 -0.513 RESID 41 (F): 3.169 0.005 0.696 1.029 -0.164 0.265 RESID 42 (L): -0.985 0.011 -0.107 -0.986 -0.333 -0.744 RESID 43 (R): 0.485 0.187 -0.144 0.863 -1.058 -0.730 RESID 44 (Y): -3.874 -0.304 1.373 1.795 -0.940 -0.711 RESID 46 (N): -0.323 -0.261 -0.122 -0.660 -0.676 0.301 RESID 47 (C): 4.596 -1.546 -1.420 -3.537 16.253 -0.179 RESID 48 (R): 1.619 -0.340 0.805 -1.908 -1.135 -0.151 RESID 49 (R): -0.741 -0.145 0.333 -0.478 -0.250 -0.307 RESID 50 (F): 0.254 -0.132 1.052 0.015 -0.444 -0.413 RESID 51 (W): 0.936 0.156 -0.432 -0.568 -0.484 -0.256 RESID 52 (N): 0.287 0.003 0.116 -0.393 -0.232 -0.320 RESID 53 (S): -0.923 -0.441 0.150 0.148 -1.573 -0.492 RESID 54 (I): 2.162 0.042 0.538 -1.867 -0.678 -1.081 RESID 55 (V): 0.240 0.161 -0.351 -0.799 0.445 0.200 RESID 56 (M): -1.240 -0.053 0.227 0.672 0.677 -0.241 RESID 57 (Q): 2.980 -0.149 0.183 1.134 -0.159 -0.436 RESID 58 (R): 3.975 -0.522 1.009 2.581 -1.348 0.412 RESID 59 (R): -1.572 0.295 2.047 1.030 0.232 0.504 RESID 60 (K): 0.608 -0.138 0.323 0.230 0.338 -0.129 RESID 61 (N): -0.837 -0.126 -0.376 -0.045 -0.183 0.051 RESID 62 (G): 3.281 ----- -0.922 -0.034 ----- -0.062 RESID 63 (V): 5.641 -0.371 -2.691 -0.758 -0.543 0.168 RESID 64 (K): 1.689 -0.758 1.810 -0.307 0.279 -0.138 RESID 65 (P): ----- 0.052 ----- -1.547 0.945 ----- RESID 66 (F): 0.209 0.254 -0.635 1.224 -1.478 0.508 RESID 67 (M): -5.692 0.607 -1.477 -2.898 -1.055 -0.177 RESID 68 (P): ----- -0.350 ----- -0.624 -2.189 ----- RESID 69 (T): -1.822 -0.334 -1.029 0.693 -0.305 -0.612 RESID 70 (A): -1.150 -0.471 0.546 0.889 -0.923 0.233 RESID 71 (A): -1.440 -0.097 0.863 -0.175 -0.737 0.028 RESID 72 (E): -0.926 0.021 0.490 -0.842 0.449 -0.688 RESID 73 (R): -0.167 -0.221 -0.573 1.166 -1.874 0.244 RESID 74 (D): -1.349 -0.007 0.570 -0.293 -0.711 -0.576 RESID 75 (E): 0.126 -0.081 0.098 -0.410 -0.444 -0.904 RESID 76 (I): 1.314 -0.071 0.699 -0.141 0.561 -0.083 RESID 77 (L): -2.545 0.014 0.485 -0.487 -0.173 0.097 RESID 78 (R): 0.415 -0.084 0.951 -0.131 -0.138 -0.292 RESID 79 (A): -1.009 -0.102 0.249 -0.552 -0.609 0.018 RESID 80 (V): -1.778 0.076 -0.176 -1.101 -0.516 -0.722 RESID 81 (G): 0.612 ----- -0.416 -0.139 ----- -0.614 RESID 82 (N): 3.884 -0.317 1.281 0.148 -1.415 0.349 RESID 83 (M): 0.966 0.123 1.540 -1.200 -1.956 0.199 RESID 84 (P): ----- 0.036 ----- -0.398 -0.173 ----- DATA CS_STAT_INFO N RMS: 2.279 ppm Count: 63 Average Difference: 0.129 +/- 2.294 ppm DATA CS_STAT_INFO HA RMS: 0.361 ppm Count: 71 Average Difference: 0.127 +/- 0.340 ppm DATA CS_STAT_INFO C RMS: 0.921 ppm Count: 61 Average Difference: -0.230 +/- 0.899 ppm DATA CS_STAT_INFO CA RMS: 1.330 ppm Count: 69 Average Difference: 0.291 +/- 1.307 ppm DATA CS_STAT_INFO CB RMS: 4.040 ppm Count: 66 Average Difference: -0.485 +/- 4.042 ppm DATA CS_STAT_INFO HN RMS: 0.505 ppm Count: 63 Average Difference: 0.224 +/- 0.456 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 15 (P): HA 4.250 4.250 4.234 0.016 RESID 15 (P): CA 63.100 63.100 62.394 0.706 RESID 15 (P): CB 32.100 32.100 32.631 -0.531 RESID 16 (C): N 118.700 118.700 124.485 -5.785 RESID 16 (C): HA 5.510 5.510 4.531 0.979 RESID 16 (C): C 175.400 175.400 176.243 -0.843 RESID 16 (C): CA 53.700 53.700 58.978 -5.278 RESID 16 (C): CB 43.400 43.400 25.623 17.777 RESID 16 (C): H 7.980 7.980 7.957 0.023 RESID 17 (L): N 122.400 122.400 126.593 -4.193 RESID 17 (L): HA 3.970 3.970 4.150 -0.180 RESID 17 (L): C 178.700 178.700 178.363 0.337 RESID 17 (L): CA 58.000 58.000 58.175 -0.175 RESID 17 (L): CB 41.900 41.900 42.062 -0.162 RESID 17 (L): H 7.420 7.420 8.224 -0.804 RESID 18 (S): N 114.700 114.700 115.375 -0.675 RESID 18 (S): HA 4.120 4.120 4.193 -0.073 RESID 18 (S): C 177.700 177.700 176.741 0.959 RESID 18 (S): CA 62.000 62.000 61.760 0.240 RESID 18 (S): CB 62.000 62.000 62.705 -0.705 RESID 18 (S): H 8.810 8.810 8.493 0.317 RESID 19 (E): N 123.500 123.500 122.691 0.809 RESID 19 (E): HA 3.990 3.990 4.235 -0.245 RESID 19 (E): C 180.300 180.300 178.802 1.498 RESID 19 (E): CA 60.800 60.800 59.453 1.347 RESID 19 (E): CB 28.100 28.100 29.126 -1.026 RESID 19 (E): H 9.690 9.690 8.566 1.124 RESID 20 (S): N 118.100 118.100 115.767 2.333 RESID 20 (S): HA 3.670 3.670 4.146 -0.476 RESID 20 (S): C 177.600 177.600 176.370 1.230 RESID 20 (S): CA 60.900 60.900 62.982 -2.082 RESID 20 (S): CB 61.900 61.900 63.010 -1.110 RESID 20 (S): H 8.590 8.590 8.241 0.349 RESID 21 (D): N 122.700 122.700 121.947 0.753 RESID 21 (D): HA 4.180 4.180 4.387 -0.207 RESID 21 (D): C 178.600 178.600 177.989 0.611 RESID 21 (D): CA 56.800 56.800 57.229 -0.429 RESID 21 (D): CB 39.500 39.500 40.886 -1.386 RESID 21 (D): H 8.630 8.630 8.128 0.502 RESID 22 (A): N 121.100 121.100 121.425 -0.325 RESID 22 (A): HA 3.850 3.850 4.053 -0.203 RESID 22 (A): C 180.100 180.100 179.438 0.662 RESID 22 (A): CA 54.500 54.500 55.124 -0.624 RESID 22 (A): CB 18.000 18.000 18.349 -0.349 RESID 22 (A): H 8.060 8.060 8.465 -0.405 RESID 23 (S): N 115.000 115.000 114.040 0.960 RESID 23 (S): HA 3.620 3.620 3.337 0.283 RESID 23 (S): CA 62.000 62.000 61.477 0.523 RESID 23 (S): CB 61.800 61.800 62.638 -0.838 RESID 23 (S): H 7.440 7.440 8.148 -0.708 RESID 24 (T): HA 3.630 3.630 3.877 -0.247 RESID 24 (T): CA 66.300 66.300 66.715 -0.415 RESID 24 (T): CB 67.900 67.900 68.423 -0.523 RESID 25 (R): N 121.200 121.200 121.394 -0.194 RESID 25 (R): HA 3.990 3.990 4.133 -0.143 RESID 25 (R): C 177.600 177.600 178.399 -0.799 RESID 25 (R): CA 58.900 58.900 57.644 1.256 RESID 25 (R): CB 29.000 29.000 28.616 0.383 RESID 25 (R): H 8.080 8.080 8.481 -0.401 RESID 26 (C): N 116.700 116.700 120.711 -4.011 RESID 26 (C): HA 3.890 3.890 4.103 -0.213 RESID 26 (C): C 177.700 177.700 176.858 0.842 RESID 26 (C): CA 60.400 60.400 62.120 -1.720 RESID 26 (C): CB 38.700 38.700 25.547 13.153 RESID 26 (C): H 7.390 7.390 7.999 -0.609 RESID 27 (L): N 121.800 121.800 120.430 1.370 RESID 27 (L): HA 3.470 3.470 3.954 -0.484 RESID 27 (L): C 178.500 178.500 179.053 -0.553 RESID 27 (L): CA 57.800 57.800 57.380 0.419 RESID 27 (L): CB 41.200 41.200 40.672 0.527 RESID 27 (L): H 7.630 7.630 8.407 -0.777 RESID 28 (D): N 118.800 118.800 119.492 -0.692 RESID 28 (D): HA 4.060 4.060 4.230 -0.170 RESID 28 (D): C 178.800 178.800 178.377 0.423 RESID 28 (D): CA 56.700 56.700 57.385 -0.685 RESID 28 (D): CB 40.700 40.700 40.762 -0.062 RESID 28 (D): H 7.990 7.990 8.124 -0.134 RESID 29 (E): N 116.600 116.600 118.705 -2.105 RESID 29 (E): HA 4.100 4.100 4.125 -0.025 RESID 29 (E): C 176.800 176.800 177.666 -0.866 RESID 29 (E): CA 56.800 56.800 58.491 -1.691 RESID 29 (E): CB 30.600 30.600 30.385 0.215 RESID 29 (E): H 7.770 7.770 8.013 -0.243 RESID 30 (N): N 117.400 117.400 117.140 0.260 RESID 30 (N): HA 4.920 4.920 4.873 0.047 RESID 30 (N): C 174.600 174.600 174.111 0.489 RESID 30 (N): CA 52.900 52.900 51.717 1.183 RESID 30 (N): CB 38.900 38.900 38.181 0.719 RESID 30 (N): H 7.470 7.470 8.298 -0.828 RESID 31 (N): N 117.100 117.100 119.645 -2.545 RESID 31 (N): HA 4.140 4.140 4.367 -0.227 RESID 31 (N): C 174.400 174.400 174.666 -0.266 RESID 31 (N): CA 54.600 54.600 54.110 0.490 RESID 31 (N): CB 37.100 37.100 37.008 0.092 RESID 31 (N): H 8.440 8.440 8.660 -0.220 RESID 32 (Y): N 110.300 110.300 113.007 -2.707 RESID 32 (Y): HA 3.400 3.400 4.089 -0.689 RESID 32 (Y): C 174.100 174.100 175.057 -0.957 RESID 32 (Y): CA 59.200 59.200 59.228 -0.028 RESID 32 (Y): CB 35.000 35.000 37.328 -2.328 RESID 32 (Y): H 8.640 8.640 8.746 -0.106 RESID 33 (D): N 118.800 118.800 121.839 -3.039 RESID 33 (D): HA 4.560 4.560 4.729 -0.169 RESID 33 (D): C 175.800 175.800 176.564 -0.764 RESID 33 (D): CA 53.200 53.200 53.719 -0.519 RESID 33 (D): CB 40.800 40.800 39.594 1.206 RESID 33 (D): H 7.190 7.190 8.107 -0.917 RESID 34 (R): N 124.700 124.700 121.945 2.755 RESID 34 (R): HA 3.580 3.580 4.184 -0.604 RESID 34 (R): C 178.500 178.500 177.449 1.051 RESID 34 (R): CA 58.900 58.900 59.237 -0.337 RESID 34 (R): CB 29.500 29.500 30.082 -0.583 RESID 34 (R): H 8.360 8.360 8.505 -0.145 RESID 35 (E): N 118.400 118.400 119.261 -0.861 RESID 35 (E): HA 4.050 4.050 4.251 -0.201 RESID 35 (E): C 179.700 179.700 179.824 -0.124 RESID 35 (E): CA 58.200 58.200 58.709 -0.509 RESID 35 (E): CB 28.300 28.300 29.486 -1.186 RESID 35 (E): H 8.260 8.260 7.919 0.341 RESID 36 (R): N 119.000 119.000 119.339 -0.339 RESID 36 (R): HA 4.190 4.190 4.249 -0.059 RESID 36 (R): C 177.800 177.800 177.727 0.073 RESID 36 (R): CA 56.900 56.900 57.782 -0.882 RESID 36 (R): CB 29.400 29.400 30.151 -0.751 RESID 36 (R): H 7.730 7.730 8.334 -0.604 RESID 37 (C): N 114.000 114.000 118.819 -4.819 RESID 37 (C): HA 5.140 5.140 4.911 0.229 RESID 37 (C): C 176.000 176.000 175.518 0.482 RESID 37 (C): CA 53.800 53.800 57.532 -3.732 RESID 37 (C): CB 41.400 41.400 26.202 15.198 RESID 37 (C): H 7.300 7.300 8.036 -0.736 RESID 38 (S): N 119.100 119.100 118.388 0.712 RESID 38 (S): HA 4.190 4.190 4.465 -0.275 RESID 38 (S): CA 62.500 62.500 61.937 0.563 RESID 38 (S): H 7.730 7.730 8.220 -0.490 RESID 39 (T): HA 3.890 3.890 4.053 -0.163 RESID 39 (T): CA 65.700 65.700 66.680 -0.980 RESID 39 (T): CB 67.700 67.700 68.563 -0.863 RESID 40 (Y): N 120.300 120.300 120.641 -0.341 RESID 40 (Y): HA 3.940 3.940 4.208 -0.268 RESID 40 (Y): C 179.700 179.700 177.861 1.839 RESID 40 (Y): CA 61.700 61.700 61.393 0.307 RESID 40 (Y): CB 37.400 37.400 37.466 -0.066 RESID 40 (Y): H 7.190 7.190 8.130 -0.940 RESID 41 (F): N 120.200 120.200 116.964 3.236 RESID 41 (F): HA 4.370 4.370 4.276 0.094 RESID 41 (F): C 178.400 178.400 177.895 0.505 RESID 41 (F): CA 61.800 61.800 61.164 0.636 RESID 41 (F): CB 38.200 38.200 38.270 -0.070 RESID 41 (F): H 7.640 7.640 7.466 0.174 RESID 42 (L): N 121.600 121.600 122.238 -0.638 RESID 42 (L): HA 4.100 4.100 4.070 0.030 RESID 42 (L): C 178.000 178.000 178.084 -0.084 RESID 42 (L): CA 57.600 57.600 58.837 -1.237 RESID 42 (L): CB 41.300 41.300 41.638 -0.338 RESID 42 (L): H 8.320 8.320 8.930 -0.610 RESID 43 (R): N 118.200 118.200 117.963 0.237 RESID 43 (R): HA 4.140 4.140 4.018 0.122 RESID 43 (R): C 178.600 178.600 179.030 -0.430 RESID 43 (R): CA 60.700 60.700 59.596 1.103 RESID 43 (R): CB 29.000 29.000 29.899 -0.899 RESID 43 (R): H 7.700 7.700 8.231 -0.531 RESID 44 (Y): N 117.700 117.700 121.507 -3.807 RESID 44 (Y): HA 3.950 3.950 4.234 -0.284 RESID 44 (Y): C 178.500 178.500 177.236 1.264 RESID 44 (Y): CA 62.200 62.200 60.657 1.542 RESID 44 (Y): CB 37.600 37.600 38.593 -0.994 RESID 44 (Y): H 7.660 7.660 8.301 -0.641 RESID 46 (N): N 117.700 117.700 118.007 -0.307 RESID 46 (N): HA 4.340 4.340 4.574 -0.234 RESID 46 (N): C 177.800 177.800 177.172 0.628 RESID 46 (N): CA 55.100 55.100 56.030 -0.930 RESID 46 (N): CB 37.200 37.200 38.012 -0.812 RESID 46 (N): H 8.640 8.640 8.522 0.118 RESID 47 (C): N 124.800 124.800 116.213 8.587 RESID 47 (C): HA 2.620 2.620 4.063 -1.443 RESID 47 (C): C 175.500 175.500 176.490 -0.990 RESID 47 (C): CA 59.600 59.600 60.466 -0.866 RESID 47 (C): CB 41.800 41.800 25.279 16.521 RESID 47 (C): H 8.280 8.280 7.632 0.648 RESID 48 (R): N 121.100 121.100 119.775 1.325 RESID 48 (R): HA 3.690 3.690 4.286 -0.596 RESID 48 (R): C 179.600 179.600 178.252 1.348 RESID 48 (R): CA 57.200 57.200 57.904 -0.704 RESID 48 (R): CB 28.200 28.200 30.144 -1.944 RESID 48 (R): H 8.000 8.000 7.441 0.559 RESID 49 (R): N 118.800 118.800 120.789 -1.989 RESID 49 (R): HA 3.880 3.880 4.084 -0.204 RESID 49 (R): C 178.900 178.900 178.672 0.228 RESID 49 (R): CA 59.400 59.400 59.781 -0.381 RESID 49 (R): CB 29.800 29.800 30.072 -0.272 RESID 49 (R): H 8.150 8.150 8.477 -0.327 RESID 50 (F): N 121.000 121.000 120.006 0.994 RESID 50 (F): HA 3.940 3.940 4.152 -0.212 RESID 50 (F): C 178.300 178.300 176.659 1.641 RESID 50 (F): CA 61.800 61.800 62.138 -0.338 RESID 50 (F): CB 38.200 38.200 38.773 -0.573 RESID 50 (F): H 7.890 7.890 8.589 -0.699 RESID 51 (W): N 118.900 118.900 117.152 1.748 RESID 51 (W): HA 4.210 4.210 4.220 -0.010 RESID 51 (W): C 178.200 178.200 178.490 -0.290 RESID 51 (W): CA 59.900 59.900 60.578 -0.678 RESID 51 (W): CB 28.800 28.800 29.496 -0.696 RESID 51 (W): H 8.060 8.060 8.049 0.011 RESID 52 (N): N 118.400 118.400 118.708 -0.308 RESID 52 (N): HA 4.470 4.470 4.452 0.018 RESID 52 (N): C 178.000 178.000 177.683 0.317 RESID 52 (N): CA 55.900 55.900 56.890 -0.990 RESID 52 (N): CB 37.500 37.500 38.292 -0.792 RESID 52 (N): H 8.550 8.550 8.806 -0.256 RESID 53 (S): N 116.000 116.000 116.911 -0.911 RESID 53 (S): HA 3.800 3.800 4.167 -0.367 RESID 53 (S): C 176.500 176.500 176.363 0.137 RESID 53 (S): CA 62.100 62.100 62.015 0.085 RESID 53 (S): CB 61.400 61.400 62.787 -1.387 RESID 53 (S): H 7.570 7.570 8.105 -0.535 RESID 54 (I): N 124.700 124.700 121.948 2.752 RESID 54 (I): HA 3.670 3.670 3.643 0.027 RESID 54 (I): C 178.100 178.100 177.697 0.403 RESID 54 (I): CA 62.200 62.200 63.880 -1.680 RESID 54 (I): CB 35.900 35.900 36.622 -0.722 RESID 54 (I): H 7.020 7.020 7.925 -0.905 RESID 55 (V): N 121.600 121.600 121.346 0.254 RESID 55 (V): HA 3.880 3.880 3.892 -0.012 RESID 55 (V): C 178.300 178.300 178.729 -0.429 RESID 55 (V): CA 65.700 65.700 66.515 -0.815 RESID 55 (V): CB 31.500 31.500 31.055 0.445 RESID 55 (V): H 8.540 8.540 8.316 0.224 RESID 56 (M): N 116.300 116.300 117.718 -1.418 RESID 56 (M): HA 3.920 3.920 3.977 -0.057 RESID 56 (M): C 179.200 179.200 178.929 0.271 RESID 56 (M): CA 58.400 58.400 57.773 0.627 RESID 56 (M): CB 31.800 31.800 31.117 0.683 RESID 56 (M): H 7.860 7.860 8.144 -0.284 RESID 57 (Q): N 119.900 119.900 117.525 2.375 RESID 57 (Q): HA 3.910 3.910 4.129 -0.219 RESID 57 (Q): C 178.300 178.300 178.083 0.217 RESID 57 (Q): CA 59.000 59.000 57.673 1.327 RESID 57 (Q): CB 28.400 28.400 28.045 0.355 RESID 57 (Q): H 7.610 7.610 7.886 -0.276 RESID 58 (R): N 121.500 121.500 118.820 2.680 RESID 58 (R): HA 3.900 3.900 4.412 -0.512 RESID 58 (R): C 179.300 179.300 178.098 1.202 RESID 58 (R): CA 60.100 60.100 57.810 2.290 RESID 58 (R): CB 29.500 29.500 30.973 -1.473 RESID 58 (R): H 8.480 8.480 8.045 0.435 RESID 59 (R): N 119.000 119.000 120.203 -1.203 RESID 59 (R): HA 3.330 3.330 3.079 0.251 RESID 59 (R): C 179.800 179.800 177.307 2.493 RESID 59 (R): CA 59.100 59.100 57.964 1.136 RESID 59 (R): CB 29.500 29.500 29.483 0.017 RESID 59 (R): H 8.650 8.650 8.132 0.518 RESID 60 (K): N 120.000 120.000 117.675 2.325 RESID 60 (K): HA 3.870 3.870 4.025 -0.155 RESID 60 (K): C 178.000 178.000 177.930 0.070 RESID 60 (K): CA 58.900 58.900 58.486 0.414 RESID 60 (K): CB 31.800 31.800 31.676 0.124 RESID 60 (K): H 7.700 7.700 7.530 0.170 RESID 61 (N): N 114.100 114.100 114.751 -0.651 RESID 61 (N): HA 4.680 4.680 4.816 -0.136 RESID 61 (N): C 175.100 175.100 175.299 -0.199 RESID 61 (N): CA 53.100 53.100 53.152 -0.052 RESID 61 (N): CB 39.100 39.100 39.337 -0.236 RESID 61 (N): H 7.730 7.730 7.653 0.077 RESID 62 (G): N 110.900 110.900 107.497 3.403 RESID 62 (G): C 174.000 174.000 174.826 -0.826 RESID 62 (G): CA 46.600 46.600 46.623 -0.023 RESID 62 (G): H 7.850 7.850 7.709 0.141 RESID 63 (V): N 124.100 124.100 118.302 5.798 RESID 63 (V): HA 3.760 3.760 4.145 -0.385 RESID 63 (V): C 172.600 172.600 175.164 -2.564 RESID 63 (V): CA 62.400 62.400 63.234 -0.834 RESID 63 (V): CB 32.100 32.100 33.083 -0.983 RESID 63 (V): H 8.540 8.540 8.355 0.185 RESID 64 (K): N 122.100 122.100 119.557 2.543 RESID 64 (K): HA 3.990 3.990 4.754 -0.764 RESID 64 (K): C 175.600 175.600 173.888 1.712 RESID 64 (K): CA 52.700 52.700 52.942 -0.242 RESID 64 (K): CB 33.100 33.100 33.155 -0.055 RESID 64 (K): H 7.670 7.670 7.830 -0.160 RESID 65 (P): HA 4.140 4.140 4.225 -0.085 RESID 65 (P): CA 61.300 61.300 62.996 -1.696 RESID 65 (P): CB 32.700 32.700 31.435 1.265 RESID 66 (F): N 123.500 123.500 123.666 -0.166 RESID 66 (F): HA 4.580 4.580 4.288 0.292 RESID 66 (F): C 176.100 176.100 176.743 -0.643 RESID 66 (F): CA 59.000 59.000 59.122 -0.122 RESID 66 (F): CB 37.000 37.000 38.702 -1.702 RESID 66 (F): H 8.160 8.160 7.485 0.675 RESID 67 (M): N 114.700 114.700 119.077 -4.377 RESID 67 (M): HA 5.110 5.110 4.653 0.457 RESID 67 (M): C 173.300 173.300 174.506 -1.206 RESID 67 (M): CA 50.300 50.300 53.501 -3.201 RESID 67 (M): CB 29.900 29.900 31.270 -1.370 RESID 67 (M): H 7.830 7.830 8.006 -0.176 RESID 68 (P): HA 4.250 4.250 4.619 -0.369 RESID 68 (P): CA 61.900 61.900 62.347 -0.447 RESID 68 (P): CB 30.800 30.800 32.728 -1.929 RESID 69 (T): N 111.100 111.100 113.435 -2.335 RESID 69 (T): HA 4.030 4.030 4.337 -0.307 RESID 69 (T): C 175.000 175.000 176.109 -1.109 RESID 69 (T): CA 61.100 61.100 60.787 0.313 RESID 69 (T): CB 70.400 70.400 70.063 0.337 RESID 69 (T): H 8.260 8.260 8.708 -0.448 RESID 70 (A): N 123.100 123.100 124.863 -1.763 RESID 70 (A): HA 3.520 3.520 3.952 -0.432 RESID 70 (A): C 179.900 179.900 179.651 0.249 RESID 70 (A): CA 56.300 56.300 55.432 0.868 RESID 70 (A): CB 17.400 17.400 17.849 -0.449 RESID 70 (A): H 8.900 8.900 8.604 0.296 RESID 71 (A): N 118.600 118.600 119.580 -0.980 RESID 71 (A): HA 4.060 4.060 4.211 -0.151 RESID 71 (A): C 180.800 180.800 180.023 0.777 RESID 71 (A): CA 54.500 54.500 54.501 -0.000 RESID 71 (A): CB 17.700 17.700 18.210 -0.510 RESID 71 (A): H 8.510 8.510 8.557 -0.047 RESID 72 (E): N 118.700 118.700 120.191 -1.491 RESID 72 (E): HA 4.020 4.020 4.070 -0.050 RESID 72 (E): C 179.700 179.700 179.283 0.417 RESID 72 (E): CA 58.700 58.700 59.354 -0.654 RESID 72 (E): CB 30.100 30.100 29.629 0.471 RESID 72 (E): H 7.180 7.180 7.857 -0.677 RESID 73 (R): N 119.100 119.100 119.401 -0.301 RESID 73 (R): HA 4.020 4.020 4.205 -0.185 RESID 73 (R): C 178.200 178.200 178.773 -0.573 RESID 73 (R): CA 61.000 61.000 59.749 1.251 RESID 73 (R): CB 28.200 28.200 29.923 -1.723 RESID 73 (R): H 8.850 8.850 8.659 0.191 RESID 74 (D): N 117.900 117.900 119.358 -1.458 RESID 74 (D): HA 4.430 4.430 4.429 0.001 RESID 74 (D): C 178.900 178.900 178.215 0.685 RESID 74 (D): CA 57.400 57.400 57.904 -0.504 RESID 74 (D): CB 40.200 40.200 40.912 -0.712 RESID 74 (D): H 7.700 7.700 8.321 -0.621 RESID 75 (E): N 119.300 119.300 119.318 -0.018 RESID 75 (E): HA 4.020 4.020 4.100 -0.080 RESID 75 (E): C 179.400 179.400 179.306 0.094 RESID 75 (E): CA 58.500 58.500 58.954 -0.454 RESID 75 (E): CB 29.000 29.000 29.454 -0.454 RESID 75 (E): H 7.200 7.200 8.088 -0.888 RESID 76 (I): N 122.800 122.800 121.552 1.248 RESID 76 (I): HA 3.750 3.750 3.844 -0.094 RESID 76 (I): C 178.800 178.800 178.041 0.759 RESID 76 (I): CA 65.200 65.200 65.356 -0.156 RESID 76 (I): CB 38.800 38.800 38.350 0.450 RESID 76 (I): H 8.360 8.360 8.443 -0.083 RESID 77 (L): N 118.200 118.200 120.709 -2.509 RESID 77 (L): HA 4.000 4.000 3.930 0.070 RESID 77 (L): C 180.100 180.100 179.651 0.449 RESID 77 (L): CA 57.600 57.600 58.139 -0.539 RESID 77 (L): CB 41.400 41.400 41.533 -0.133 RESID 77 (L): H 8.590 8.590 8.628 -0.038 RESID 78 (R): N 119.400 119.400 118.744 0.656 RESID 78 (R): HA 3.970 3.970 4.117 -0.147 RESID 78 (R): C 178.700 178.700 178.524 0.176 RESID 78 (R): CA 58.800 58.800 58.901 -0.102 RESID 78 (R): CB 29.900 29.900 30.002 -0.102 RESID 78 (R): H 7.910 7.910 8.405 -0.495 RESID 79 (A): N 120.100 120.100 122.694 -2.594 RESID 79 (A): HA 4.100 4.100 4.168 -0.068 RESID 79 (A): C 179.400 179.400 179.058 0.342 RESID 79 (A): CA 53.600 53.600 54.520 -0.920 RESID 79 (A): CB 18.200 18.200 18.660 -0.460 RESID 79 (A): H 7.660 7.660 7.697 -0.037 RESID 80 (V): N 115.400 115.400 117.112 -1.712 RESID 80 (V): HA 3.900 3.900 3.859 0.041 RESID 80 (V): C 177.100 177.100 177.630 -0.530 RESID 80 (V): CA 63.700 63.700 64.885 -1.185 RESID 80 (V): CB 31.500 31.500 31.835 -0.335 RESID 80 (V): H 7.490 7.490 8.219 -0.729 RESID 81 (G): N 107.500 107.500 107.408 0.092 RESID 81 (G): C 173.300 173.300 173.782 -0.482 RESID 81 (G): CA 45.300 45.300 45.281 0.019 RESID 81 (G): H 7.450 7.450 8.157 -0.707 RESID 82 (N): N 120.400 120.400 116.973 3.427 RESID 82 (N): HA 4.390 4.390 4.747 -0.357 RESID 82 (N): C 174.300 174.300 173.119 1.181 RESID 82 (N): CA 52.100 52.100 51.877 0.223 RESID 82 (N): CB 39.000 39.000 40.779 -1.779 RESID 82 (N): H 7.860 7.860 7.532 0.328 RESID 83 (M): N 121.800 121.800 121.478 0.322 RESID 83 (M): HA 4.340 4.340 4.160 0.180 RESID 83 (M): C 176.500 176.500 174.886 1.614 RESID 83 (M): CA 52.500 52.500 53.476 -0.976 RESID 83 (M): CB 30.900 30.900 32.786 -1.887 RESID 83 (M): H 8.370 8.370 8.400 -0.030 RESID 84 (P): HA 4.150 4.150 4.078 0.072 RESID 84 (P): CA 62.800 62.800 63.042 -0.242 RESID 84 (P): CB 31.000 31.000 30.833 0.167 N HA C CA CB H RESID 16 (C): -5.785 0.979 -0.843 -5.278 17.777 0.023 RESID 17 (L): -4.193 -0.180 0.337 -0.175 -0.162 -0.804 RESID 18 (S): -0.675 -0.073 0.959 0.240 -0.705 0.317 RESID 19 (E): 0.809 -0.245 1.498 1.347 -1.026 1.124 RESID 20 (S): 2.333 -0.476 1.230 -2.082 -1.110 0.349 RESID 21 (D): 0.753 -0.207 0.611 -0.429 -1.386 0.502 RESID 22 (A): -0.325 -0.203 0.662 -0.624 -0.349 -0.405 RESID 23 (S): 0.960 0.283 ----- 0.523 -0.838 -0.708 RESID 24 (T): ----- -0.247 ----- -0.415 -0.523 ----- RESID 25 (R): -0.194 -0.143 -0.799 1.256 0.383 -0.401 RESID 26 (C): -4.011 -0.213 0.842 -1.720 13.153 -0.609 RESID 27 (L): 1.370 -0.484 -0.553 0.419 0.527 -0.777 RESID 28 (D): -0.692 -0.170 0.423 -0.685 -0.062 -0.134 RESID 29 (E): -2.105 -0.025 -0.866 -1.691 0.215 -0.243 RESID 30 (N): 0.260 0.047 0.489 1.183 0.719 -0.828 RESID 31 (N): -2.545 -0.227 -0.266 0.490 0.092 -0.220 RESID 32 (Y): -2.707 -0.689 -0.957 -0.028 -2.328 -0.106 RESID 33 (D): -3.039 -0.169 -0.764 -0.519 1.206 -0.917 RESID 34 (R): 2.755 -0.604 1.051 -0.337 -0.583 -0.145 RESID 35 (E): -0.861 -0.201 -0.124 -0.509 -1.186 0.341 RESID 36 (R): -0.339 -0.059 0.073 -0.882 -0.751 -0.604 RESID 37 (C): -4.819 0.229 0.482 -3.732 15.198 -0.736 RESID 38 (S): 0.712 -0.275 ----- 0.563 ----- -0.490 RESID 39 (T): ----- -0.163 ----- -0.980 -0.863 ----- RESID 40 (Y): -0.341 -0.268 1.839 0.307 -0.066 -0.940 RESID 41 (F): 3.236 0.094 0.505 0.636 -0.070 0.174 RESID 42 (L): -0.638 0.030 -0.084 -1.237 -0.338 -0.610 RESID 43 (R): 0.237 0.122 -0.430 1.103 -0.899 -0.531 RESID 44 (Y): -3.807 -0.284 1.264 1.542 -0.994 -0.641 RESID 46 (N): -0.307 -0.234 0.628 -0.930 -0.812 0.118 RESID 47 (C): 8.587 -1.443 -0.990 -0.866 16.521 0.648 RESID 48 (R): 1.325 -0.596 1.348 -0.704 -1.944 0.559 RESID 49 (R): -1.989 -0.204 0.228 -0.381 -0.272 -0.327 RESID 50 (F): 0.994 -0.212 1.641 -0.338 -0.573 -0.699 RESID 51 (W): 1.748 -0.010 -0.290 -0.678 -0.696 0.011 RESID 52 (N): -0.308 0.018 0.317 -0.990 -0.792 -0.256 RESID 53 (S): -0.911 -0.367 0.137 0.085 -1.387 -0.535 RESID 54 (I): 2.752 0.027 0.403 -1.680 -0.722 -0.905 RESID 55 (V): 0.254 -0.012 -0.429 -0.815 0.445 0.224 RESID 56 (M): -1.418 -0.057 0.271 0.627 0.683 -0.284 RESID 57 (Q): 2.375 -0.219 0.217 1.327 0.355 -0.276 RESID 58 (R): 2.680 -0.512 1.202 2.290 -1.473 0.435 RESID 59 (R): -1.203 0.251 2.493 1.136 0.017 0.518 RESID 60 (K): 2.325 -0.155 0.070 0.414 0.124 0.170 RESID 61 (N): -0.651 -0.136 -0.199 -0.052 -0.236 0.077 RESID 62 (G): 3.403 ----- -0.826 -0.023 ----- 0.141 RESID 63 (V): 5.798 -0.385 -2.564 -0.834 -0.983 0.185 RESID 64 (K): 2.543 -0.764 1.712 -0.242 -0.055 -0.160 RESID 65 (P): ----- -0.085 ----- -1.696 1.265 ----- RESID 66 (F): -0.166 0.292 -0.643 -0.122 -1.702 0.675 RESID 67 (M): -4.377 0.457 -1.206 -3.201 -1.370 -0.176 RESID 68 (P): ----- -0.369 ----- -0.447 -1.929 ----- RESID 69 (T): -2.335 -0.307 -1.109 0.313 0.337 -0.448 RESID 70 (A): -1.763 -0.432 0.249 0.868 -0.449 0.296 RESID 71 (A): -0.980 -0.151 0.777 -0.000 -0.510 -0.047 RESID 72 (E): -1.491 -0.050 0.417 -0.654 0.471 -0.677 RESID 73 (R): -0.301 -0.185 -0.573 1.251 -1.723 0.191 RESID 74 (D): -1.458 0.001 0.685 -0.504 -0.712 -0.621 RESID 75 (E): -0.018 -0.080 0.094 -0.454 -0.454 -0.888 RESID 76 (I): 1.248 -0.094 0.759 -0.156 0.450 -0.083 RESID 77 (L): -2.509 0.070 0.449 -0.539 -0.133 -0.038 RESID 78 (R): 0.656 -0.147 0.176 -0.102 -0.102 -0.495 RESID 79 (A): -2.594 -0.068 0.342 -0.920 -0.460 -0.037 RESID 80 (V): -1.712 0.041 -0.530 -1.185 -0.335 -0.729 RESID 81 (G): 0.092 ----- -0.482 0.019 ----- -0.707 RESID 82 (N): 3.427 -0.357 1.181 0.223 -1.779 0.328 RESID 83 (M): 0.322 0.180 1.614 -0.976 -1.887 -0.030 RESID 84 (P): ----- 0.072 ----- -0.242 0.167 ----- DATA CS_STAT_INFO N RMS: 2.494 ppm Count: 63 Average Difference: 0.153 +/- 2.509 ppm DATA CS_STAT_INFO HA RMS: 0.342 ppm Count: 71 Average Difference: 0.133 +/- 0.317 ppm DATA CS_STAT_INFO C RMS: 0.925 ppm Count: 61 Average Difference: -0.232 +/- 0.903 ppm DATA CS_STAT_INFO CA RMS: 1.232 ppm Count: 69 Average Difference: 0.322 +/- 1.198 ppm DATA CS_STAT_INFO CB RMS: 3.981 ppm Count: 66 Average Difference: -0.483 +/- 3.982 ppm DATA CS_STAT_INFO HN RMS: 0.508 ppm Count: 63 Average Difference: 0.188 +/- 0.475 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 15 (P): HA 4.250 4.250 4.389 -0.139 RESID 15 (P): CA 63.100 63.100 62.142 0.958 RESID 15 (P): CB 32.100 32.100 32.501 -0.401 RESID 16 (C): N 118.700 118.700 120.250 -1.550 RESID 16 (C): HA 5.510 5.510 4.522 0.988 RESID 16 (C): C 175.400 175.400 176.327 -0.927 RESID 16 (C): CA 53.700 53.700 59.713 -6.013 RESID 16 (C): CB 43.400 43.400 24.959 18.442 RESID 16 (C): H 7.980 7.980 8.409 -0.429 RESID 17 (L): N 122.400 122.400 126.254 -3.854 RESID 17 (L): HA 3.970 3.970 4.147 -0.177 RESID 17 (L): C 178.700 178.700 178.312 0.388 RESID 17 (L): CA 58.000 58.000 58.034 -0.034 RESID 17 (L): CB 41.900 41.900 41.813 0.087 RESID 17 (L): H 7.420 7.420 8.045 -0.625 RESID 18 (S): N 114.700 114.700 114.415 0.285 RESID 18 (S): HA 4.120 4.120 4.192 -0.072 RESID 18 (S): C 177.700 177.700 176.838 0.862 RESID 18 (S): CA 62.000 62.000 62.046 -0.046 RESID 18 (S): CB 62.000 62.000 62.612 -0.612 RESID 18 (S): H 8.810 8.810 8.333 0.477 RESID 19 (E): N 123.500 123.500 122.579 0.921 RESID 19 (E): HA 3.990 3.990 4.310 -0.320 RESID 19 (E): C 180.300 180.300 178.798 1.502 RESID 19 (E): CA 60.800 60.800 59.120 1.680 RESID 19 (E): CB 28.100 28.100 29.481 -1.381 RESID 19 (E): H 9.690 9.690 7.849 1.841 RESID 20 (S): N 118.100 118.100 116.050 2.050 RESID 20 (S): HA 3.670 3.670 4.107 -0.437 RESID 20 (S): C 177.600 177.600 176.357 1.243 RESID 20 (S): CA 60.900 60.900 62.216 -1.316 RESID 20 (S): CB 61.900 61.900 63.090 -1.190 RESID 20 (S): H 8.590 8.590 8.316 0.274 RESID 21 (D): N 122.700 122.700 122.213 0.487 RESID 21 (D): HA 4.180 4.180 4.400 -0.220 RESID 21 (D): C 178.600 178.600 177.819 0.781 RESID 21 (D): CA 56.800 56.800 57.221 -0.421 RESID 21 (D): CB 39.500 39.500 40.789 -1.289 RESID 21 (D): H 8.630 8.630 7.937 0.693 RESID 22 (A): N 121.100 121.100 121.226 -0.126 RESID 22 (A): HA 3.850 3.850 4.107 -0.257 RESID 22 (A): C 180.100 180.100 179.314 0.786 RESID 22 (A): CA 54.500 54.500 54.978 -0.478 RESID 22 (A): CB 18.000 18.000 18.462 -0.462 RESID 22 (A): H 8.060 8.060 7.559 0.501 RESID 23 (S): N 115.000 115.000 114.262 0.738 RESID 23 (S): HA 3.620 3.620 3.321 0.299 RESID 23 (S): CA 62.000 62.000 61.551 0.449 RESID 23 (S): CB 61.800 61.800 62.871 -1.071 RESID 23 (S): H 7.440 7.440 8.567 -1.127 RESID 24 (T): HA 3.630 3.630 3.934 -0.304 RESID 24 (T): CA 66.300 66.300 66.675 -0.375 RESID 24 (T): CB 67.900 67.900 68.422 -0.522 RESID 25 (R): N 121.200 121.200 121.301 -0.101 RESID 25 (R): HA 3.990 3.990 4.155 -0.166 RESID 25 (R): C 177.600 177.600 178.336 -0.736 RESID 25 (R): CA 58.900 58.900 57.366 1.534 RESID 25 (R): CB 29.000 29.000 28.549 0.451 RESID 25 (R): H 8.080 8.080 8.033 0.047 RESID 26 (C): N 116.700 116.700 120.569 -3.869 RESID 26 (C): HA 3.890 3.890 4.110 -0.220 RESID 26 (C): C 177.700 177.700 176.608 1.092 RESID 26 (C): CA 60.400 60.400 62.358 -1.958 RESID 26 (C): CB 38.700 38.700 25.749 12.951 RESID 26 (C): H 7.390 7.390 8.205 -0.815 RESID 27 (L): N 121.800 121.800 119.465 2.335 RESID 27 (L): HA 3.470 3.470 4.180 -0.710 RESID 27 (L): C 178.500 178.500 179.157 -0.657 RESID 27 (L): CA 57.800 57.800 57.208 0.592 RESID 27 (L): CB 41.200 41.200 41.232 -0.032 RESID 27 (L): H 7.630 7.630 8.100 -0.470 RESID 28 (D): N 118.800 118.800 119.023 -0.223 RESID 28 (D): HA 4.060 4.060 4.419 -0.359 RESID 28 (D): C 178.800 178.800 178.087 0.713 RESID 28 (D): CA 56.700 56.700 56.604 0.096 RESID 28 (D): CB 40.700 40.700 41.179 -0.479 RESID 28 (D): H 7.990 7.990 8.117 -0.127 RESID 29 (E): N 116.600 116.600 118.701 -2.101 RESID 29 (E): HA 4.100 4.100 4.235 -0.135 RESID 29 (E): C 176.800 176.800 176.799 0.001 RESID 29 (E): CA 56.800 56.800 57.711 -0.911 RESID 29 (E): CB 30.600 30.600 30.462 0.138 RESID 29 (E): H 7.770 7.770 7.917 -0.147 RESID 30 (N): N 117.400 117.400 116.860 0.540 RESID 30 (N): HA 4.920 4.920 4.867 0.054 RESID 30 (N): C 174.600 174.600 173.485 1.115 RESID 30 (N): CA 52.900 52.900 51.372 1.528 RESID 30 (N): CB 38.900 38.900 40.719 -1.819 RESID 30 (N): H 7.470 7.470 8.053 -0.584 RESID 31 (N): N 117.100 117.100 120.655 -3.555 RESID 31 (N): HA 4.140 4.140 4.547 -0.407 RESID 31 (N): C 174.400 174.400 175.189 -0.789 RESID 31 (N): CA 54.600 54.600 53.958 0.642 RESID 31 (N): CB 37.100 37.100 37.163 -0.063 RESID 31 (N): H 8.440 8.440 8.619 -0.179 RESID 32 (Y): N 110.300 110.300 120.818 -10.518 RESID 32 (Y): HA 3.400 3.400 4.121 -0.721 RESID 32 (Y): C 174.100 174.100 175.017 -0.917 RESID 32 (Y): CA 59.200 59.200 59.044 0.156 RESID 32 (Y): CB 35.000 35.000 36.809 -1.810 RESID 32 (Y): H 8.640 8.640 8.251 0.389 RESID 33 (D): N 118.800 118.800 121.312 -2.512 RESID 33 (D): HA 4.560 4.560 4.612 -0.052 RESID 33 (D): C 175.800 175.800 175.986 -0.186 RESID 33 (D): CA 53.200 53.200 53.150 0.050 RESID 33 (D): CB 40.800 40.800 39.564 1.236 RESID 33 (D): H 7.190 7.190 8.243 -1.053 RESID 34 (R): N 124.700 124.700 120.555 4.145 RESID 34 (R): HA 3.580 3.580 3.962 -0.382 RESID 34 (R): C 178.500 178.500 177.299 1.201 RESID 34 (R): CA 58.900 58.900 57.944 0.956 RESID 34 (R): CB 29.500 29.500 29.877 -0.377 RESID 34 (R): H 8.360 8.360 8.000 0.360 RESID 35 (E): N 118.400 118.400 119.893 -1.493 RESID 35 (E): HA 4.050 4.050 4.409 -0.359 RESID 35 (E): C 179.700 179.700 179.033 0.667 RESID 35 (E): CA 58.200 58.200 58.395 -0.195 RESID 35 (E): CB 28.300 28.300 29.734 -1.434 RESID 35 (E): H 8.260 8.260 7.831 0.429 RESID 36 (R): N 119.000 119.000 120.203 -1.203 RESID 36 (R): HA 4.190 4.190 4.258 -0.068 RESID 36 (R): C 177.800 177.800 177.745 0.055 RESID 36 (R): CA 56.900 56.900 57.640 -0.740 RESID 36 (R): CB 29.400 29.400 30.651 -1.251 RESID 36 (R): H 7.730 7.730 8.080 -0.350 RESID 37 (C): N 114.000 114.000 119.274 -5.274 RESID 37 (C): HA 5.140 5.140 4.988 0.152 RESID 37 (C): C 176.000 176.000 175.246 0.754 RESID 37 (C): CA 53.800 53.800 57.726 -3.926 RESID 37 (C): CB 41.400 41.400 25.630 15.770 RESID 37 (C): H 7.300 7.300 8.120 -0.820 RESID 38 (S): N 119.100 119.100 117.800 1.300 RESID 38 (S): HA 4.190 4.190 4.492 -0.302 RESID 38 (S): CA 62.500 62.500 61.538 0.962 RESID 38 (S): H 7.730 7.730 8.171 -0.441 RESID 39 (T): HA 3.890 3.890 4.007 -0.117 RESID 39 (T): CA 65.700 65.700 66.985 -1.285 RESID 39 (T): CB 67.700 67.700 68.456 -0.756 RESID 40 (Y): N 120.300 120.300 120.576 -0.276 RESID 40 (Y): HA 3.940 3.940 4.255 -0.315 RESID 40 (Y): C 179.700 179.700 178.043 1.657 RESID 40 (Y): CA 61.700 61.700 61.653 0.047 RESID 40 (Y): CB 37.400 37.400 37.770 -0.370 RESID 40 (Y): H 7.190 7.190 7.820 -0.630 RESID 41 (F): N 120.200 120.200 119.534 0.666 RESID 41 (F): HA 4.370 4.370 4.160 0.210 RESID 41 (F): C 178.400 178.400 176.920 1.480 RESID 41 (F): CA 61.800 61.800 60.477 1.323 RESID 41 (F): CB 38.200 38.200 39.036 -0.836 RESID 41 (F): H 7.640 7.640 7.825 -0.185 RESID 42 (L): N 121.600 121.600 121.825 -0.225 RESID 42 (L): HA 4.100 4.100 3.697 0.403 RESID 42 (L): C 178.000 178.000 178.086 -0.086 RESID 42 (L): CA 57.600 57.600 58.198 -0.598 RESID 42 (L): CB 41.300 41.300 41.600 -0.300 RESID 42 (L): H 8.320 8.320 8.855 -0.535 RESID 43 (R): N 118.200 118.200 117.369 0.831 RESID 43 (R): HA 4.140 4.140 3.922 0.218 RESID 43 (R): C 178.600 178.600 178.904 -0.304 RESID 43 (R): CA 60.700 60.700 59.661 1.039 RESID 43 (R): CB 29.000 29.000 30.092 -1.092 RESID 43 (R): H 7.700 7.700 8.372 -0.672 RESID 44 (Y): N 117.700 117.700 121.586 -3.886 RESID 44 (Y): HA 3.950 3.950 4.166 -0.216 RESID 44 (Y): C 178.500 178.500 176.746 1.754 RESID 44 (Y): CA 62.200 62.200 61.431 0.770 RESID 44 (Y): CB 37.600 37.600 38.624 -1.024 RESID 44 (Y): H 7.660 7.660 8.342 -0.682 RESID 46 (N): N 117.700 117.700 118.324 -0.624 RESID 46 (N): HA 4.340 4.340 4.474 -0.134 RESID 46 (N): C 177.800 177.800 177.416 0.384 RESID 46 (N): CA 55.100 55.100 55.945 -0.845 RESID 46 (N): CB 37.200 37.200 37.811 -0.611 RESID 46 (N): H 8.640 8.640 8.553 0.087 RESID 47 (C): N 124.800 124.800 121.562 3.238 RESID 47 (C): HA 2.620 2.620 4.271 -1.651 RESID 47 (C): C 175.500 175.500 176.748 -1.248 RESID 47 (C): CA 59.600 59.600 61.919 -2.319 RESID 47 (C): CB 41.800 41.800 25.747 16.052 RESID 47 (C): H 8.280 8.280 7.890 0.390 RESID 48 (R): N 121.100 121.100 120.221 0.879 RESID 48 (R): HA 3.690 3.690 3.944 -0.254 RESID 48 (R): C 179.600 179.600 179.049 0.551 RESID 48 (R): CA 57.200 57.200 59.549 -2.349 RESID 48 (R): CB 28.200 28.200 29.403 -1.203 RESID 48 (R): H 8.000 8.000 8.380 -0.380 RESID 49 (R): N 118.800 118.800 119.449 -0.649 RESID 49 (R): HA 3.880 3.880 4.060 -0.180 RESID 49 (R): C 178.900 178.900 178.684 0.216 RESID 49 (R): CA 59.400 59.400 59.450 -0.050 RESID 49 (R): CB 29.800 29.800 30.073 -0.273 RESID 49 (R): H 8.150 8.150 8.210 -0.060 RESID 50 (F): N 121.000 121.000 120.708 0.292 RESID 50 (F): HA 3.940 3.940 4.048 -0.108 RESID 50 (F): C 178.300 178.300 177.164 1.136 RESID 50 (F): CA 61.800 61.800 61.742 0.058 RESID 50 (F): CB 38.200 38.200 38.682 -0.482 RESID 50 (F): H 7.890 7.890 8.474 -0.584 RESID 51 (W): N 118.900 118.900 118.149 0.751 RESID 51 (W): HA 4.210 4.210 4.057 0.153 RESID 51 (W): C 178.200 178.200 178.903 -0.703 RESID 51 (W): CA 59.900 59.900 60.474 -0.574 RESID 51 (W): CB 28.800 28.800 29.358 -0.558 RESID 51 (W): H 8.060 8.060 8.295 -0.235 RESID 52 (N): N 118.400 118.400 118.357 0.043 RESID 52 (N): HA 4.470 4.470 4.421 0.049 RESID 52 (N): C 178.000 178.000 177.543 0.457 RESID 52 (N): CA 55.900 55.900 57.128 -1.228 RESID 52 (N): CB 37.500 37.500 38.355 -0.855 RESID 52 (N): H 8.550 8.550 8.689 -0.139 RESID 53 (S): N 116.000 116.000 117.632 -1.632 RESID 53 (S): HA 3.800 3.800 4.102 -0.302 RESID 53 (S): C 176.500 176.500 176.385 0.115 RESID 53 (S): CA 62.100 62.100 61.764 0.336 RESID 53 (S): CB 61.400 61.400 63.042 -1.642 RESID 53 (S): H 7.570 7.570 8.096 -0.526 RESID 54 (I): N 124.700 124.700 122.120 2.580 RESID 54 (I): HA 3.670 3.670 3.611 0.059 RESID 54 (I): C 178.100 178.100 177.727 0.373 RESID 54 (I): CA 62.200 62.200 64.074 -1.874 RESID 54 (I): CB 35.900 35.900 36.550 -0.649 RESID 54 (I): H 7.020 7.020 8.077 -1.057 RESID 55 (V): N 121.600 121.600 121.189 0.411 RESID 55 (V): HA 3.880 3.880 3.714 0.166 RESID 55 (V): C 178.300 178.300 178.650 -0.350 RESID 55 (V): CA 65.700 65.700 66.612 -0.913 RESID 55 (V): CB 31.500 31.500 31.038 0.462 RESID 55 (V): H 8.540 8.540 8.303 0.237 RESID 56 (M): N 116.300 116.300 117.641 -1.341 RESID 56 (M): HA 3.920 3.920 3.998 -0.078 RESID 56 (M): C 179.200 179.200 178.935 0.265 RESID 56 (M): CA 58.400 58.400 57.860 0.540 RESID 56 (M): CB 31.800 31.800 31.319 0.481 RESID 56 (M): H 7.860 7.860 8.004 -0.144 RESID 57 (Q): N 119.900 119.900 116.704 3.196 RESID 57 (Q): HA 3.910 3.910 4.135 -0.225 RESID 57 (Q): C 178.300 178.300 178.210 0.090 RESID 57 (Q): CA 59.000 59.000 57.392 1.607 RESID 57 (Q): CB 28.400 28.400 28.114 0.286 RESID 57 (Q): H 7.610 7.610 7.994 -0.384 RESID 58 (R): N 121.500 121.500 119.482 2.018 RESID 58 (R): HA 3.900 3.900 4.401 -0.501 RESID 58 (R): C 179.300 179.300 178.069 1.231 RESID 58 (R): CA 60.100 60.100 57.903 2.197 RESID 58 (R): CB 29.500 29.500 30.892 -1.392 RESID 58 (R): H 8.480 8.480 8.140 0.340 RESID 59 (R): N 119.000 119.000 120.845 -1.845 RESID 59 (R): HA 3.330 3.330 3.096 0.234 RESID 59 (R): C 179.800 179.800 177.768 2.032 RESID 59 (R): CA 59.100 59.100 58.470 0.630 RESID 59 (R): CB 29.500 29.500 29.288 0.212 RESID 59 (R): H 8.650 8.650 8.438 0.212 RESID 60 (K): N 120.000 120.000 119.593 0.407 RESID 60 (K): HA 3.870 3.870 4.001 -0.131 RESID 60 (K): C 178.000 178.000 177.827 0.173 RESID 60 (K): CA 58.900 58.900 58.677 0.223 RESID 60 (K): CB 31.800 31.800 31.455 0.345 RESID 60 (K): H 7.700 7.700 7.884 -0.184 RESID 61 (N): N 114.100 114.100 116.381 -2.281 RESID 61 (N): HA 4.680 4.680 4.717 -0.037 RESID 61 (N): C 175.100 175.100 176.601 -1.501 RESID 61 (N): CA 53.100 53.100 53.803 -0.703 RESID 61 (N): CB 39.100 39.100 39.227 -0.127 RESID 61 (N): H 7.730 7.730 7.868 -0.138 RESID 62 (G): N 110.900 110.900 107.511 3.389 RESID 62 (G): C 174.000 174.000 174.085 -0.085 RESID 62 (G): CA 46.600 46.600 46.560 0.040 RESID 62 (G): H 7.850 7.850 8.332 -0.482 RESID 63 (V): N 124.100 124.100 116.961 7.139 RESID 63 (V): HA 3.760 3.760 4.187 -0.427 RESID 63 (V): C 172.600 172.600 175.010 -2.410 RESID 63 (V): CA 62.400 62.400 62.760 -0.360 RESID 63 (V): CB 32.100 32.100 33.179 -1.079 RESID 63 (V): H 8.540 8.540 8.128 0.412 RESID 64 (K): N 122.100 122.100 122.002 0.098 RESID 64 (K): HA 3.990 3.990 4.351 -0.361 RESID 64 (K): C 175.600 175.600 174.472 1.128 RESID 64 (K): CA 52.700 52.700 54.280 -1.580 RESID 64 (K): CB 33.100 33.100 31.438 1.662 RESID 64 (K): H 7.670 7.670 8.056 -0.386 RESID 65 (P): HA 4.140 4.140 4.122 0.018 RESID 65 (P): CA 61.300 61.300 62.819 -1.519 RESID 65 (P): CB 32.700 32.700 31.651 1.049 RESID 66 (F): N 123.500 123.500 123.104 0.396 RESID 66 (F): HA 4.580 4.580 4.307 0.273 RESID 66 (F): C 176.100 176.100 176.748 -0.648 RESID 66 (F): CA 59.000 59.000 58.690 0.310 RESID 66 (F): CB 37.000 37.000 38.923 -1.923 RESID 66 (F): H 8.160 8.160 7.675 0.485 RESID 67 (M): N 114.700 114.700 119.746 -5.046 RESID 67 (M): HA 5.110 5.110 4.540 0.570 RESID 67 (M): C 173.300 173.300 174.326 -1.026 RESID 67 (M): CA 50.300 50.300 53.832 -3.532 RESID 67 (M): CB 29.900 29.900 31.329 -1.429 RESID 67 (M): H 7.830 7.830 8.086 -0.256 RESID 68 (P): HA 4.250 4.250 4.623 -0.373 RESID 68 (P): CA 61.900 61.900 62.416 -0.515 RESID 68 (P): CB 30.800 30.800 32.266 -1.466 RESID 69 (T): N 111.100 111.100 113.981 -2.881 RESID 69 (T): HA 4.030 4.030 4.280 -0.250 RESID 69 (T): C 175.000 175.000 176.269 -1.269 RESID 69 (T): CA 61.100 61.100 60.698 0.402 RESID 69 (T): CB 70.400 70.400 70.227 0.173 RESID 69 (T): H 8.260 8.260 8.921 -0.661 RESID 70 (A): N 123.100 123.100 123.704 -0.604 RESID 70 (A): HA 3.520 3.520 3.927 -0.407 RESID 70 (A): C 179.900 179.900 179.506 0.394 RESID 70 (A): CA 56.300 56.300 55.534 0.766 RESID 70 (A): CB 17.400 17.400 18.277 -0.877 RESID 70 (A): H 8.900 8.900 8.661 0.239 RESID 71 (A): N 118.600 118.600 119.145 -0.545 RESID 71 (A): HA 4.060 4.060 4.213 -0.153 RESID 71 (A): C 180.800 180.800 179.980 0.820 RESID 71 (A): CA 54.500 54.500 54.213 0.287 RESID 71 (A): CB 17.700 17.700 18.418 -0.718 RESID 71 (A): H 8.510 8.510 8.443 0.067 RESID 72 (E): N 118.700 118.700 120.754 -2.054 RESID 72 (E): HA 4.020 4.020 4.043 -0.023 RESID 72 (E): C 179.700 179.700 178.864 0.836 RESID 72 (E): CA 58.700 58.700 59.281 -0.581 RESID 72 (E): CB 30.100 30.100 29.581 0.519 RESID 72 (E): H 7.180 7.180 7.955 -0.775 RESID 73 (R): N 119.100 119.100 119.850 -0.750 RESID 73 (R): HA 4.020 4.020 4.096 -0.076 RESID 73 (R): C 178.200 178.200 178.567 -0.367 RESID 73 (R): CA 61.000 61.000 59.608 1.392 RESID 73 (R): CB 28.200 28.200 30.172 -1.972 RESID 73 (R): H 8.850 8.850 8.608 0.242 RESID 74 (D): N 117.900 117.900 118.471 -0.571 RESID 74 (D): HA 4.430 4.430 4.480 -0.050 RESID 74 (D): C 178.900 178.900 178.265 0.635 RESID 74 (D): CA 57.400 57.400 57.727 -0.327 RESID 74 (D): CB 40.200 40.200 40.883 -0.682 RESID 74 (D): H 7.700 7.700 8.107 -0.407 RESID 75 (E): N 119.300 119.300 119.676 -0.376 RESID 75 (E): HA 4.020 4.020 4.117 -0.097 RESID 75 (E): C 179.400 179.400 179.270 0.130 RESID 75 (E): CA 58.500 58.500 58.972 -0.472 RESID 75 (E): CB 29.000 29.000 29.404 -0.404 RESID 75 (E): H 7.200 7.200 8.023 -0.823 RESID 76 (I): N 122.800 122.800 121.359 1.441 RESID 76 (I): HA 3.750 3.750 3.837 -0.087 RESID 76 (I): C 178.800 178.800 178.083 0.717 RESID 76 (I): CA 65.200 65.200 65.318 -0.118 RESID 76 (I): CB 38.800 38.800 38.271 0.529 RESID 76 (I): H 8.360 8.360 8.440 -0.080 RESID 77 (L): N 118.200 118.200 121.082 -2.882 RESID 77 (L): HA 4.000 4.000 3.945 0.055 RESID 77 (L): C 180.100 180.100 179.435 0.665 RESID 77 (L): CA 57.600 57.600 58.354 -0.754 RESID 77 (L): CB 41.400 41.400 41.542 -0.142 RESID 77 (L): H 8.590 8.590 8.433 0.157 RESID 78 (R): N 119.400 119.400 118.838 0.562 RESID 78 (R): HA 3.970 3.970 4.029 -0.059 RESID 78 (R): C 178.700 178.700 178.262 0.438 RESID 78 (R): CA 58.800 58.800 59.112 -0.312 RESID 78 (R): CB 29.900 29.900 29.998 -0.098 RESID 78 (R): H 7.910 7.910 8.208 -0.298 RESID 79 (A): N 120.100 120.100 121.535 -1.435 RESID 79 (A): HA 4.100 4.100 4.204 -0.104 RESID 79 (A): C 179.400 179.400 179.069 0.331 RESID 79 (A): CA 53.600 53.600 54.360 -0.760 RESID 79 (A): CB 18.200 18.200 18.823 -0.623 RESID 79 (A): H 7.660 7.660 7.691 -0.031 RESID 80 (V): N 115.400 115.400 117.592 -2.192 RESID 80 (V): HA 3.900 3.900 3.896 0.004 RESID 80 (V): C 177.100 177.100 177.693 -0.593 RESID 80 (V): CA 63.700 63.700 64.856 -1.156 RESID 80 (V): CB 31.500 31.500 32.027 -0.527 RESID 80 (V): H 7.490 7.490 8.020 -0.530 RESID 81 (G): N 107.500 107.500 106.800 0.700 RESID 81 (G): C 173.300 173.300 174.028 -0.728 RESID 81 (G): CA 45.300 45.300 45.548 -0.248 RESID 81 (G): H 7.450 7.450 8.243 -0.793 RESID 82 (N): N 120.400 120.400 116.703 3.697 RESID 82 (N): HA 4.390 4.390 4.764 -0.374 RESID 82 (N): C 174.300 174.300 173.179 1.121 RESID 82 (N): CA 52.100 52.100 51.818 0.282 RESID 82 (N): CB 39.000 39.000 40.438 -1.438 RESID 82 (N): H 7.860 7.860 7.642 0.218 RESID 83 (M): N 121.800 121.800 121.288 0.512 RESID 83 (M): HA 4.340 4.340 4.356 -0.016 RESID 83 (M): C 176.500 176.500 174.842 1.658 RESID 83 (M): CA 52.500 52.500 53.214 -0.714 RESID 83 (M): CB 30.900 30.900 33.312 -2.413 RESID 83 (M): H 8.370 8.370 8.189 0.181 RESID 84 (P): HA 4.150 4.150 4.021 0.129 RESID 84 (P): CA 62.800 62.800 63.224 -0.424 RESID 84 (P): CB 31.000 31.000 30.520 0.480 N HA C CA CB H RESID 16 (C): -1.550 0.988 -0.927 -6.013 18.442 -0.429 RESID 17 (L): -3.854 -0.177 0.388 -0.034 0.087 -0.625 RESID 18 (S): 0.285 -0.072 0.862 -0.046 -0.612 0.477 RESID 19 (E): 0.921 -0.320 1.502 1.680 -1.381 1.841 RESID 20 (S): 2.050 -0.437 1.243 -1.316 -1.190 0.274 RESID 21 (D): 0.487 -0.220 0.781 -0.421 -1.289 0.693 RESID 22 (A): -0.126 -0.257 0.786 -0.478 -0.462 0.501 RESID 23 (S): 0.738 0.299 ----- 0.449 -1.071 -1.127 RESID 24 (T): ----- -0.304 ----- -0.375 -0.522 ----- RESID 25 (R): -0.101 -0.166 -0.736 1.534 0.451 0.047 RESID 26 (C): -3.869 -0.220 1.092 -1.958 12.951 -0.815 RESID 27 (L): 2.335 -0.710 -0.657 0.592 -0.032 -0.470 RESID 28 (D): -0.223 -0.359 0.713 0.096 -0.479 -0.127 RESID 29 (E): -2.101 -0.135 0.001 -0.911 0.138 -0.147 RESID 30 (N): 0.540 0.054 1.115 1.528 -1.819 -0.584 RESID 31 (N): -3.555 -0.407 -0.789 0.642 -0.063 -0.179 RESID 32 (Y): -10.518 -0.721 -0.917 0.156 -1.810 0.389 RESID 33 (D): -2.512 -0.052 -0.186 0.050 1.236 -1.053 RESID 34 (R): 4.145 -0.382 1.201 0.956 -0.377 0.360 RESID 35 (E): -1.493 -0.359 0.667 -0.195 -1.434 0.429 RESID 36 (R): -1.203 -0.068 0.055 -0.740 -1.251 -0.350 RESID 37 (C): -5.274 0.152 0.754 -3.926 15.770 -0.820 RESID 38 (S): 1.300 -0.302 ----- 0.962 ----- -0.441 RESID 39 (T): ----- -0.117 ----- -1.285 -0.756 ----- RESID 40 (Y): -0.276 -0.315 1.657 0.047 -0.370 -0.630 RESID 41 (F): 0.666 0.210 1.480 1.323 -0.836 -0.185 RESID 42 (L): -0.225 0.403 -0.086 -0.598 -0.300 -0.535 RESID 43 (R): 0.831 0.218 -0.304 1.039 -1.092 -0.672 RESID 44 (Y): -3.886 -0.216 1.754 0.770 -1.024 -0.682 RESID 46 (N): -0.624 -0.134 0.384 -0.845 -0.611 0.087 RESID 47 (C): 3.238 -1.651 -1.248 -2.319 16.052 0.390 RESID 48 (R): 0.879 -0.254 0.551 -2.349 -1.203 -0.380 RESID 49 (R): -0.649 -0.180 0.216 -0.050 -0.273 -0.060 RESID 50 (F): 0.292 -0.108 1.136 0.058 -0.482 -0.584 RESID 51 (W): 0.751 0.153 -0.703 -0.574 -0.558 -0.235 RESID 52 (N): 0.043 0.049 0.457 -1.228 -0.855 -0.139 RESID 53 (S): -1.632 -0.302 0.115 0.336 -1.642 -0.526 RESID 54 (I): 2.580 0.059 0.373 -1.874 -0.649 -1.057 RESID 55 (V): 0.411 0.166 -0.350 -0.913 0.462 0.237 RESID 56 (M): -1.341 -0.078 0.265 0.540 0.481 -0.144 RESID 57 (Q): 3.196 -0.225 0.090 1.607 0.286 -0.384 RESID 58 (R): 2.018 -0.501 1.231 2.197 -1.392 0.340 RESID 59 (R): -1.845 0.234 2.032 0.630 0.212 0.212 RESID 60 (K): 0.407 -0.131 0.173 0.223 0.345 -0.184 RESID 61 (N): -2.281 -0.037 -1.501 -0.703 -0.127 -0.138 RESID 62 (G): 3.389 ----- -0.085 0.040 ----- -0.482 RESID 63 (V): 7.139 -0.427 -2.410 -0.360 -1.079 0.412 RESID 64 (K): 0.098 -0.361 1.128 -1.580 1.662 -0.386 RESID 65 (P): ----- 0.018 ----- -1.519 1.049 ----- RESID 66 (F): 0.396 0.273 -0.648 0.310 -1.923 0.485 RESID 67 (M): -5.046 0.570 -1.026 -3.532 -1.429 -0.256 RESID 68 (P): ----- -0.373 ----- -0.515 -1.466 ----- RESID 69 (T): -2.881 -0.250 -1.269 0.402 0.173 -0.661 RESID 70 (A): -0.604 -0.407 0.394 0.766 -0.877 0.239 RESID 71 (A): -0.545 -0.153 0.820 0.287 -0.718 0.067 RESID 72 (E): -2.054 -0.023 0.836 -0.581 0.519 -0.775 RESID 73 (R): -0.750 -0.076 -0.367 1.392 -1.972 0.242 RESID 74 (D): -0.571 -0.050 0.635 -0.327 -0.682 -0.407 RESID 75 (E): -0.376 -0.097 0.130 -0.472 -0.404 -0.823 RESID 76 (I): 1.441 -0.087 0.717 -0.118 0.529 -0.080 RESID 77 (L): -2.882 0.055 0.665 -0.754 -0.142 0.157 RESID 78 (R): 0.562 -0.059 0.438 -0.312 -0.098 -0.298 RESID 79 (A): -1.435 -0.104 0.331 -0.760 -0.623 -0.031 RESID 80 (V): -2.192 0.004 -0.593 -1.156 -0.527 -0.530 RESID 81 (G): 0.700 ----- -0.728 -0.248 ----- -0.793 RESID 82 (N): 3.697 -0.374 1.121 0.282 -1.438 0.218 RESID 83 (M): 0.512 -0.016 1.658 -0.714 -2.413 0.181 RESID 84 (P): ----- 0.129 ----- -0.424 0.480 ----- DATA CS_STAT_INFO N RMS: 2.600 ppm Count: 63 Average Difference: 0.356 +/- 2.597 ppm DATA CS_STAT_INFO HA RMS: 0.357 ppm Count: 71 Average Difference: 0.111 +/- 0.341 ppm DATA CS_STAT_INFO C RMS: 0.936 ppm Count: 61 Average Difference: -0.269 +/- 0.904 ppm DATA CS_STAT_INFO CA RMS: 1.357 ppm Count: 69 Average Difference: 0.300 +/- 1.333 ppm DATA CS_STAT_INFO CB RMS: 4.035 ppm Count: 66 Average Difference: -0.442 +/- 4.041 ppm DATA CS_STAT_INFO HN RMS: 0.539 ppm Count: 63 Average Difference: 0.174 +/- 0.514 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 15 (P): HA 4.250 4.250 3.835 0.415 RESID 15 (P): CA 63.100 63.100 62.593 0.507 RESID 15 (P): CB 32.100 32.100 32.525 -0.425 RESID 16 (C): N 118.700 118.700 121.381 -2.681 RESID 16 (C): HA 5.510 5.510 4.589 0.921 RESID 16 (C): C 175.400 175.400 175.681 -0.281 RESID 16 (C): CA 53.700 53.700 58.617 -4.917 RESID 16 (C): CB 43.400 43.400 27.103 16.297 RESID 16 (C): H 7.980 7.980 8.580 -0.600 RESID 17 (L): N 122.400 122.400 127.738 -5.338 RESID 17 (L): HA 3.970 3.970 4.257 -0.287 RESID 17 (L): C 178.700 178.700 178.341 0.359 RESID 17 (L): CA 58.000 58.000 56.990 1.010 RESID 17 (L): CB 41.900 41.900 41.720 0.180 RESID 17 (L): H 7.420 7.420 8.889 -1.469 RESID 18 (S): N 114.700 114.700 114.997 -0.297 RESID 18 (S): HA 4.120 4.120 4.253 -0.133 RESID 18 (S): C 177.700 177.700 176.334 1.366 RESID 18 (S): CA 62.000 62.000 61.453 0.547 RESID 18 (S): CB 62.000 62.000 63.095 -1.095 RESID 18 (S): H 8.810 8.810 8.641 0.169 RESID 19 (E): N 123.500 123.500 122.277 1.223 RESID 19 (E): HA 3.990 3.990 4.382 -0.392 RESID 19 (E): C 180.300 180.300 179.077 1.223 RESID 19 (E): CA 60.800 60.800 59.135 1.665 RESID 19 (E): CB 28.100 28.100 29.029 -0.928 RESID 19 (E): H 9.690 9.690 8.569 1.121 RESID 20 (S): N 118.100 118.100 116.915 1.185 RESID 20 (S): HA 3.670 3.670 4.226 -0.556 RESID 20 (S): C 177.600 177.600 176.436 1.164 RESID 20 (S): CA 60.900 60.900 62.457 -1.557 RESID 20 (S): CB 61.900 61.900 63.103 -1.203 RESID 20 (S): H 8.590 8.590 8.439 0.151 RESID 21 (D): N 122.700 122.700 122.012 0.688 RESID 21 (D): HA 4.180 4.180 4.355 -0.175 RESID 21 (D): C 178.600 178.600 177.858 0.742 RESID 21 (D): CA 56.800 56.800 57.358 -0.558 RESID 21 (D): CB 39.500 39.500 40.870 -1.371 RESID 21 (D): H 8.630 8.630 8.208 0.422 RESID 22 (A): N 121.100 121.100 120.858 0.242 RESID 22 (A): HA 3.850 3.850 4.137 -0.287 RESID 22 (A): C 180.100 180.100 179.731 0.369 RESID 22 (A): CA 54.500 54.500 55.047 -0.547 RESID 22 (A): CB 18.000 18.000 18.663 -0.663 RESID 22 (A): H 8.060 8.060 7.994 0.066 RESID 23 (S): N 115.000 115.000 114.435 0.565 RESID 23 (S): HA 3.620 3.620 3.438 0.182 RESID 23 (S): CA 62.000 62.000 61.878 0.122 RESID 23 (S): CB 61.800 61.800 62.094 -0.294 RESID 23 (S): H 7.440 7.440 8.139 -0.699 RESID 24 (T): HA 3.630 3.630 3.856 -0.226 RESID 24 (T): CA 66.300 66.300 66.838 -0.538 RESID 24 (T): CB 67.900 67.900 68.508 -0.608 RESID 25 (R): N 121.200 121.200 120.891 0.309 RESID 25 (R): HA 3.990 3.990 3.994 -0.004 RESID 25 (R): C 177.600 177.600 178.374 -0.774 RESID 25 (R): CA 58.900 58.900 59.908 -1.008 RESID 25 (R): CB 29.000 29.000 29.988 -0.988 RESID 25 (R): H 8.080 8.080 8.325 -0.245 RESID 26 (C): N 116.700 116.700 120.320 -3.620 RESID 26 (C): HA 3.890 3.890 4.167 -0.277 RESID 26 (C): C 177.700 177.700 176.833 0.867 RESID 26 (C): CA 60.400 60.400 62.282 -1.882 RESID 26 (C): CB 38.700 38.700 25.766 12.934 RESID 26 (C): H 7.390 7.390 8.144 -0.754 RESID 27 (L): N 121.800 121.800 120.181 1.619 RESID 27 (L): HA 3.470 3.470 4.060 -0.590 RESID 27 (L): C 178.500 178.500 178.929 -0.429 RESID 27 (L): CA 57.800 57.800 58.070 -0.270 RESID 27 (L): CB 41.200 41.200 41.393 -0.193 RESID 27 (L): H 7.630 7.630 8.422 -0.792 RESID 28 (D): N 118.800 118.800 119.348 -0.548 RESID 28 (D): HA 4.060 4.060 4.466 -0.406 RESID 28 (D): C 178.800 178.800 178.708 0.092 RESID 28 (D): CA 56.700 56.700 57.078 -0.378 RESID 28 (D): CB 40.700 40.700 41.111 -0.410 RESID 28 (D): H 7.990 7.990 8.216 -0.226 RESID 29 (E): N 116.600 116.600 119.714 -3.114 RESID 29 (E): HA 4.100 4.100 4.186 -0.086 RESID 29 (E): C 176.800 176.800 177.729 -0.929 RESID 29 (E): CA 56.800 56.800 58.459 -1.659 RESID 29 (E): CB 30.600 30.600 30.363 0.237 RESID 29 (E): H 7.770 7.770 8.029 -0.259 RESID 30 (N): N 117.400 117.400 115.995 1.405 RESID 30 (N): HA 4.920 4.920 4.882 0.038 RESID 30 (N): C 174.600 174.600 174.173 0.427 RESID 30 (N): CA 52.900 52.900 51.930 0.970 RESID 30 (N): CB 38.900 38.900 38.254 0.646 RESID 30 (N): H 7.470 7.470 8.015 -0.545 RESID 31 (N): N 117.100 117.100 118.732 -1.632 RESID 31 (N): HA 4.140 4.140 4.359 -0.219 RESID 31 (N): C 174.400 174.400 174.631 -0.231 RESID 31 (N): CA 54.600 54.600 53.958 0.642 RESID 31 (N): CB 37.100 37.100 36.872 0.228 RESID 31 (N): H 8.440 8.440 8.485 -0.045 RESID 32 (Y): N 110.300 110.300 115.283 -4.983 RESID 32 (Y): HA 3.400 3.400 4.014 -0.614 RESID 32 (Y): C 174.100 174.100 173.821 0.279 RESID 32 (Y): CA 59.200 59.200 58.190 1.010 RESID 32 (Y): CB 35.000 35.000 37.274 -2.274 RESID 32 (Y): H 8.640 8.640 8.493 0.147 RESID 33 (D): N 118.800 118.800 120.681 -1.881 RESID 33 (D): HA 4.560 4.560 4.468 0.092 RESID 33 (D): C 175.800 175.800 176.453 -0.653 RESID 33 (D): CA 53.200 53.200 53.145 0.055 RESID 33 (D): CB 40.800 40.800 39.544 1.256 RESID 33 (D): H 7.190 7.190 8.403 -1.213 RESID 34 (R): N 124.700 124.700 120.491 4.209 RESID 34 (R): HA 3.580 3.580 3.984 -0.404 RESID 34 (R): C 178.500 178.500 176.649 1.851 RESID 34 (R): CA 58.900 58.900 58.061 0.839 RESID 34 (R): CB 29.500 29.500 29.138 0.362 RESID 34 (R): H 8.360 8.360 7.569 0.791 RESID 35 (E): N 118.400 118.400 116.780 1.620 RESID 35 (E): HA 4.050 4.050 4.329 -0.279 RESID 35 (E): C 179.700 179.700 178.262 1.438 RESID 35 (E): CA 58.200 58.200 57.209 0.991 RESID 35 (E): CB 28.300 28.300 29.647 -1.347 RESID 35 (E): H 8.260 8.260 8.319 -0.059 RESID 36 (R): N 119.000 119.000 119.035 -0.035 RESID 36 (R): HA 4.190 4.190 4.452 -0.262 RESID 36 (R): C 177.800 177.800 177.642 0.158 RESID 36 (R): CA 56.900 56.900 57.252 -0.352 RESID 36 (R): CB 29.400 29.400 31.079 -1.679 RESID 36 (R): H 7.730 7.730 7.626 0.104 RESID 37 (C): N 114.000 114.000 119.346 -5.346 RESID 37 (C): HA 5.140 5.140 5.049 0.091 RESID 37 (C): C 176.000 176.000 175.474 0.526 RESID 37 (C): CA 53.800 53.800 58.006 -4.206 RESID 37 (C): CB 41.400 41.400 25.660 15.740 RESID 37 (C): H 7.300 7.300 7.975 -0.675 RESID 38 (S): N 119.100 119.100 117.183 1.917 RESID 38 (S): HA 4.190 4.190 4.492 -0.302 RESID 38 (S): CA 62.500 62.500 61.077 1.423 RESID 38 (S): H 7.730 7.730 8.374 -0.644 RESID 39 (T): HA 3.890 3.890 3.995 -0.105 RESID 39 (T): CA 65.700 65.700 66.475 -0.775 RESID 39 (T): CB 67.700 67.700 68.101 -0.401 RESID 40 (Y): N 120.300 120.300 121.179 -0.879 RESID 40 (Y): HA 3.940 3.940 4.393 -0.453 RESID 40 (Y): C 179.700 179.700 178.238 1.462 RESID 40 (Y): CA 61.700 61.700 60.728 0.972 RESID 40 (Y): CB 37.400 37.400 37.728 -0.328 RESID 40 (Y): H 7.190 7.190 8.020 -0.830 RESID 41 (F): N 120.200 120.200 119.203 0.997 RESID 41 (F): HA 4.370 4.370 4.323 0.047 RESID 41 (F): C 178.400 178.400 177.020 1.380 RESID 41 (F): CA 61.800 61.800 59.497 2.303 RESID 41 (F): CB 38.200 38.200 39.057 -0.857 RESID 41 (F): H 7.640 7.640 7.902 -0.262 RESID 42 (L): N 121.600 121.600 122.870 -1.270 RESID 42 (L): HA 4.100 4.100 3.857 0.243 RESID 42 (L): C 178.000 178.000 178.075 -0.075 RESID 42 (L): CA 57.600 57.600 58.217 -0.617 RESID 42 (L): CB 41.300 41.300 41.618 -0.319 RESID 42 (L): H 8.320 8.320 8.745 -0.425 RESID 43 (R): N 118.200 118.200 118.028 0.172 RESID 43 (R): HA 4.140 4.140 4.145 -0.005 RESID 43 (R): C 178.600 178.600 179.109 -0.509 RESID 43 (R): CA 60.700 60.700 59.550 1.151 RESID 43 (R): CB 29.000 29.000 29.927 -0.927 RESID 43 (R): H 7.700 7.700 8.309 -0.609 RESID 44 (Y): N 117.700 117.700 121.188 -3.488 RESID 44 (Y): HA 3.950 3.950 4.163 -0.213 RESID 44 (Y): C 178.500 178.500 177.026 1.474 RESID 44 (Y): CA 62.200 62.200 61.567 0.633 RESID 44 (Y): CB 37.600 37.600 38.701 -1.101 RESID 44 (Y): H 7.660 7.660 8.424 -0.764 RESID 46 (N): N 117.700 117.700 118.306 -0.606 RESID 46 (N): HA 4.340 4.340 4.513 -0.173 RESID 46 (N): C 177.800 177.800 177.462 0.338 RESID 46 (N): CA 55.100 55.100 55.863 -0.763 RESID 46 (N): CB 37.200 37.200 37.863 -0.663 RESID 46 (N): H 8.640 8.640 8.624 0.016 RESID 47 (C): N 124.800 124.800 120.498 4.302 RESID 47 (C): HA 2.620 2.620 4.334 -1.714 RESID 47 (C): C 175.500 175.500 176.969 -1.469 RESID 47 (C): CA 59.600 59.600 61.182 -1.582 RESID 47 (C): CB 41.800 41.800 25.441 16.360 RESID 47 (C): H 8.280 8.280 8.140 0.140 RESID 48 (R): N 121.100 121.100 121.000 0.100 RESID 48 (R): HA 3.690 3.690 4.155 -0.465 RESID 48 (R): C 179.600 179.600 178.675 0.925 RESID 48 (R): CA 57.200 57.200 58.975 -1.775 RESID 48 (R): CB 28.200 28.200 29.079 -0.879 RESID 48 (R): H 8.000 8.000 7.736 0.264 RESID 49 (R): N 118.800 118.800 119.948 -1.148 RESID 49 (R): HA 3.880 3.880 4.030 -0.150 RESID 49 (R): C 178.900 178.900 178.866 0.034 RESID 49 (R): CA 59.400 59.400 59.568 -0.168 RESID 49 (R): CB 29.800 29.800 30.080 -0.280 RESID 49 (R): H 8.150 8.150 8.274 -0.124 RESID 50 (F): N 121.000 121.000 120.260 0.740 RESID 50 (F): HA 3.940 3.940 4.117 -0.177 RESID 50 (F): C 178.300 178.300 177.035 1.265 RESID 50 (F): CA 61.800 61.800 62.337 -0.537 RESID 50 (F): CB 38.200 38.200 38.547 -0.347 RESID 50 (F): H 7.890 7.890 8.555 -0.665 RESID 51 (W): N 118.900 118.900 117.726 1.174 RESID 51 (W): HA 4.210 4.210 4.296 -0.086 RESID 51 (W): C 178.200 178.200 178.475 -0.275 RESID 51 (W): CA 59.900 59.900 60.249 -0.349 RESID 51 (W): CB 28.800 28.800 29.537 -0.737 RESID 51 (W): H 8.060 8.060 7.707 0.353 RESID 52 (N): N 118.400 118.400 118.236 0.164 RESID 52 (N): HA 4.470 4.470 4.419 0.051 RESID 52 (N): C 178.000 178.000 177.739 0.261 RESID 52 (N): CA 55.900 55.900 56.180 -0.280 RESID 52 (N): CB 37.500 37.500 37.746 -0.246 RESID 52 (N): H 8.550 8.550 8.812 -0.262 RESID 53 (S): N 116.000 116.000 116.546 -0.546 RESID 53 (S): HA 3.800 3.800 4.178 -0.378 RESID 53 (S): C 176.500 176.500 176.346 0.154 RESID 53 (S): CA 62.100 62.100 61.452 0.648 RESID 53 (S): CB 61.400 61.400 62.858 -1.458 RESID 53 (S): H 7.570 7.570 8.007 -0.437 RESID 54 (I): N 124.700 124.700 121.809 2.891 RESID 54 (I): HA 3.670 3.670 3.612 0.058 RESID 54 (I): C 178.100 178.100 177.940 0.160 RESID 54 (I): CA 62.200 62.200 63.830 -1.630 RESID 54 (I): CB 35.900 35.900 36.783 -0.883 RESID 54 (I): H 7.020 7.020 7.866 -0.846 RESID 55 (V): N 121.600 121.600 121.293 0.307 RESID 55 (V): HA 3.880 3.880 3.618 0.262 RESID 55 (V): C 178.300 178.300 178.460 -0.160 RESID 55 (V): CA 65.700 65.700 66.760 -1.060 RESID 55 (V): CB 31.500 31.500 31.736 -0.236 RESID 55 (V): H 8.540 8.540 8.276 0.264 RESID 56 (M): N 116.300 116.300 117.464 -1.164 RESID 56 (M): HA 3.920 3.920 3.959 -0.039 RESID 56 (M): C 179.200 179.200 178.940 0.260 RESID 56 (M): CA 58.400 58.400 57.651 0.749 RESID 56 (M): CB 31.800 31.800 31.276 0.524 RESID 56 (M): H 7.860 7.860 7.995 -0.135 RESID 57 (Q): N 119.900 119.900 117.631 2.269 RESID 57 (Q): HA 3.910 3.910 4.051 -0.141 RESID 57 (Q): C 178.300 178.300 179.211 -0.911 RESID 57 (Q): CA 59.000 59.000 58.183 0.817 RESID 57 (Q): CB 28.400 28.400 28.202 0.198 RESID 57 (Q): H 7.610 7.610 8.337 -0.727 RESID 58 (R): N 121.500 121.500 120.372 1.128 RESID 58 (R): HA 3.900 3.900 4.166 -0.266 RESID 58 (R): C 179.300 179.300 178.669 0.631 RESID 58 (R): CA 60.100 60.100 58.865 1.235 RESID 58 (R): CB 29.500 29.500 30.353 -0.853 RESID 58 (R): H 8.480 8.480 8.280 0.200 RESID 59 (R): N 119.000 119.000 119.408 -0.408 RESID 59 (R): HA 3.330 3.330 3.350 -0.020 RESID 59 (R): C 179.800 179.800 177.650 2.150 RESID 59 (R): CA 59.100 59.100 58.171 0.929 RESID 59 (R): CB 29.500 29.500 29.424 0.076 RESID 59 (R): H 8.650 8.650 8.336 0.314 RESID 60 (K): N 120.000 120.000 119.306 0.694 RESID 60 (K): HA 3.870 3.870 3.968 -0.098 RESID 60 (K): C 178.000 178.000 178.155 -0.155 RESID 60 (K): CA 58.900 58.900 58.716 0.184 RESID 60 (K): CB 31.800 31.800 31.596 0.204 RESID 60 (K): H 7.700 7.700 7.648 0.052 RESID 61 (N): N 114.100 114.100 116.787 -2.687 RESID 61 (N): HA 4.680 4.680 4.678 0.002 RESID 61 (N): C 175.100 175.100 176.415 -1.315 RESID 61 (N): CA 53.100 53.100 53.939 -0.839 RESID 61 (N): CB 39.100 39.100 39.321 -0.221 RESID 61 (N): H 7.730 7.730 7.773 -0.043 RESID 62 (G): N 110.900 110.900 107.681 3.219 RESID 62 (G): C 174.000 174.000 174.061 -0.061 RESID 62 (G): CA 46.600 46.600 46.341 0.259 RESID 62 (G): H 7.850 7.850 8.175 -0.325 RESID 63 (V): N 124.100 124.100 117.123 6.977 RESID 63 (V): HA 3.760 3.760 4.141 -0.381 RESID 63 (V): C 172.600 172.600 175.284 -2.684 RESID 63 (V): CA 62.400 62.400 62.921 -0.521 RESID 63 (V): CB 32.100 32.100 32.864 -0.764 RESID 63 (V): H 8.540 8.540 8.224 0.316 RESID 64 (K): N 122.100 122.100 122.161 -0.061 RESID 64 (K): HA 3.990 3.990 4.483 -0.493 RESID 64 (K): C 175.600 175.600 174.252 1.348 RESID 64 (K): CA 52.700 52.700 53.675 -0.975 RESID 64 (K): CB 33.100 33.100 31.645 1.454 RESID 64 (K): H 7.670 7.670 8.065 -0.395 RESID 65 (P): HA 4.140 4.140 4.022 0.118 RESID 65 (P): CA 61.300 61.300 62.803 -1.503 RESID 65 (P): CB 32.700 32.700 32.017 0.683 RESID 66 (F): N 123.500 123.500 121.577 1.923 RESID 66 (F): HA 4.580 4.580 4.451 0.129 RESID 66 (F): C 176.100 176.100 176.752 -0.652 RESID 66 (F): CA 59.000 59.000 57.595 1.405 RESID 66 (F): CB 37.000 37.000 38.722 -1.722 RESID 66 (F): H 8.160 8.160 7.972 0.188 RESID 67 (M): N 114.700 114.700 120.449 -5.749 RESID 67 (M): HA 5.110 5.110 4.574 0.536 RESID 67 (M): C 173.300 173.300 175.115 -1.815 RESID 67 (M): CA 50.300 50.300 53.226 -2.926 RESID 67 (M): CB 29.900 29.900 31.106 -1.206 RESID 67 (M): H 7.830 7.830 7.910 -0.080 RESID 68 (P): HA 4.250 4.250 4.576 -0.326 RESID 68 (P): CA 61.900 61.900 62.312 -0.412 RESID 68 (P): CB 30.800 30.800 32.646 -1.846 RESID 69 (T): N 111.100 111.100 111.614 -0.514 RESID 69 (T): HA 4.030 4.030 4.456 -0.426 RESID 69 (T): C 175.000 175.000 176.170 -1.170 RESID 69 (T): CA 61.100 61.100 60.480 0.620 RESID 69 (T): CB 70.400 70.400 70.714 -0.314 RESID 69 (T): H 8.260 8.260 8.648 -0.388 RESID 70 (A): N 123.100 123.100 124.986 -1.886 RESID 70 (A): HA 3.520 3.520 3.985 -0.465 RESID 70 (A): C 179.900 179.900 179.770 0.130 RESID 70 (A): CA 56.300 56.300 55.357 0.943 RESID 70 (A): CB 17.400 17.400 17.893 -0.493 RESID 70 (A): H 8.900 8.900 8.712 0.188 RESID 71 (A): N 118.600 118.600 119.629 -1.029 RESID 71 (A): HA 4.060 4.060 4.226 -0.166 RESID 71 (A): C 180.800 180.800 180.097 0.703 RESID 71 (A): CA 54.500 54.500 54.496 0.004 RESID 71 (A): CB 17.700 17.700 18.287 -0.587 RESID 71 (A): H 8.510 8.510 8.549 -0.039 RESID 72 (E): N 118.700 118.700 120.583 -1.883 RESID 72 (E): HA 4.020 4.020 4.227 -0.207 RESID 72 (E): C 179.700 179.700 178.924 0.776 RESID 72 (E): CA 58.700 58.700 59.072 -0.372 RESID 72 (E): CB 30.100 30.100 29.588 0.512 RESID 72 (E): H 7.180 7.180 7.799 -0.619 RESID 73 (R): N 119.100 119.100 119.741 -0.641 RESID 73 (R): HA 4.020 4.020 4.232 -0.212 RESID 73 (R): C 178.200 178.200 178.702 -0.502 RESID 73 (R): CA 61.000 61.000 59.096 1.904 RESID 73 (R): CB 28.200 28.200 29.883 -1.683 RESID 73 (R): H 8.850 8.850 8.570 0.280 RESID 74 (D): N 117.900 117.900 118.559 -0.659 RESID 74 (D): HA 4.430 4.430 4.501 -0.071 RESID 74 (D): C 178.900 178.900 178.267 0.633 RESID 74 (D): CA 57.400 57.400 57.654 -0.254 RESID 74 (D): CB 40.200 40.200 40.859 -0.659 RESID 74 (D): H 7.700 7.700 8.231 -0.531 RESID 75 (E): N 119.300 119.300 119.481 -0.181 RESID 75 (E): HA 4.020 4.020 4.132 -0.112 RESID 75 (E): C 179.400 179.400 179.340 0.060 RESID 75 (E): CA 58.500 58.500 58.912 -0.412 RESID 75 (E): CB 29.000 29.000 29.413 -0.413 RESID 75 (E): H 7.200 7.200 8.132 -0.932 RESID 76 (I): N 122.800 122.800 121.499 1.301 RESID 76 (I): HA 3.750 3.750 3.833 -0.083 RESID 76 (I): C 178.800 178.800 178.060 0.740 RESID 76 (I): CA 65.200 65.200 65.305 -0.105 RESID 76 (I): CB 38.800 38.800 38.249 0.551 RESID 76 (I): H 8.360 8.360 8.471 -0.111 RESID 77 (L): N 118.200 118.200 120.959 -2.759 RESID 77 (L): HA 4.000 4.000 3.895 0.105 RESID 77 (L): C 180.100 180.100 179.435 0.665 RESID 77 (L): CA 57.600 57.600 58.259 -0.659 RESID 77 (L): CB 41.400 41.400 41.541 -0.141 RESID 77 (L): H 8.590 8.590 8.353 0.237 RESID 78 (R): N 119.400 119.400 118.791 0.609 RESID 78 (R): HA 3.970 3.970 4.064 -0.094 RESID 78 (R): C 178.700 178.700 178.319 0.381 RESID 78 (R): CA 58.800 58.800 58.987 -0.188 RESID 78 (R): CB 29.900 29.900 29.983 -0.083 RESID 78 (R): H 7.910 7.910 8.321 -0.411 RESID 79 (A): N 120.100 120.100 121.756 -1.656 RESID 79 (A): HA 4.100 4.100 4.200 -0.100 RESID 79 (A): C 179.400 179.400 178.921 0.479 RESID 79 (A): CA 53.600 53.600 54.246 -0.646 RESID 79 (A): CB 18.200 18.200 18.625 -0.425 RESID 79 (A): H 7.660 7.660 7.713 -0.053 RESID 80 (V): N 115.400 115.400 117.545 -2.145 RESID 80 (V): HA 3.900 3.900 3.792 0.108 RESID 80 (V): C 177.100 177.100 177.400 -0.300 RESID 80 (V): CA 63.700 63.700 64.990 -1.290 RESID 80 (V): CB 31.500 31.500 31.988 -0.489 RESID 80 (V): H 7.490 7.490 8.022 -0.532 RESID 81 (G): N 107.500 107.500 106.439 1.061 RESID 81 (G): C 173.300 173.300 173.893 -0.593 RESID 81 (G): CA 45.300 45.300 45.396 -0.096 RESID 81 (G): H 7.450 7.450 8.074 -0.624 RESID 82 (N): N 120.400 120.400 116.472 3.928 RESID 82 (N): HA 4.390 4.390 4.783 -0.393 RESID 82 (N): C 174.300 174.300 172.813 1.487 RESID 82 (N): CA 52.100 52.100 52.088 0.012 RESID 82 (N): CB 39.000 39.000 40.223 -1.223 RESID 82 (N): H 7.860 7.860 7.505 0.355 RESID 83 (M): N 121.800 121.800 120.657 1.143 RESID 83 (M): HA 4.340 4.340 4.490 -0.150 RESID 83 (M): C 176.500 176.500 174.820 1.680 RESID 83 (M): CA 52.500 52.500 52.841 -0.341 RESID 83 (M): CB 30.900 30.900 33.466 -2.566 RESID 83 (M): H 8.370 8.370 8.149 0.221 RESID 84 (P): HA 4.150 4.150 4.028 0.122 RESID 84 (P): CA 62.800 62.800 63.368 -0.568 RESID 84 (P): CB 31.000 31.000 30.555 0.445 N HA C CA CB H RESID 16 (C): -2.681 0.921 -0.281 -4.917 16.297 -0.600 RESID 17 (L): -5.338 -0.287 0.359 1.010 0.180 -1.469 RESID 18 (S): -0.297 -0.133 1.366 0.547 -1.095 0.169 RESID 19 (E): 1.223 -0.392 1.223 1.665 -0.928 1.121 RESID 20 (S): 1.185 -0.556 1.164 -1.557 -1.203 0.151 RESID 21 (D): 0.688 -0.175 0.742 -0.558 -1.371 0.422 RESID 22 (A): 0.242 -0.287 0.369 -0.547 -0.663 0.066 RESID 23 (S): 0.565 0.182 ----- 0.122 -0.294 -0.699 RESID 24 (T): ----- -0.226 ----- -0.538 -0.608 ----- RESID 25 (R): 0.309 -0.004 -0.774 -1.008 -0.988 -0.245 RESID 26 (C): -3.620 -0.277 0.867 -1.882 12.934 -0.754 RESID 27 (L): 1.619 -0.590 -0.429 -0.270 -0.193 -0.792 RESID 28 (D): -0.548 -0.406 0.092 -0.378 -0.410 -0.226 RESID 29 (E): -3.114 -0.086 -0.929 -1.659 0.237 -0.259 RESID 30 (N): 1.405 0.038 0.427 0.970 0.646 -0.545 RESID 31 (N): -1.632 -0.219 -0.231 0.642 0.228 -0.045 RESID 32 (Y): -4.983 -0.614 0.279 1.010 -2.274 0.147 RESID 33 (D): -1.881 0.092 -0.653 0.055 1.256 -1.213 RESID 34 (R): 4.209 -0.404 1.851 0.839 0.362 0.791 RESID 35 (E): 1.620 -0.279 1.438 0.991 -1.347 -0.059 RESID 36 (R): -0.035 -0.262 0.158 -0.352 -1.679 0.104 RESID 37 (C): -5.346 0.091 0.526 -4.206 15.740 -0.675 RESID 38 (S): 1.917 -0.302 ----- 1.423 ----- -0.644 RESID 39 (T): ----- -0.105 ----- -0.775 -0.401 ----- RESID 40 (Y): -0.879 -0.453 1.462 0.972 -0.328 -0.830 RESID 41 (F): 0.997 0.047 1.380 2.303 -0.857 -0.262 RESID 42 (L): -1.270 0.243 -0.075 -0.617 -0.319 -0.425 RESID 43 (R): 0.172 -0.005 -0.509 1.151 -0.927 -0.609 RESID 44 (Y): -3.488 -0.213 1.474 0.633 -1.101 -0.764 RESID 46 (N): -0.606 -0.173 0.338 -0.763 -0.663 0.016 RESID 47 (C): 4.302 -1.714 -1.469 -1.582 16.360 0.140 RESID 48 (R): 0.100 -0.465 0.925 -1.775 -0.879 0.264 RESID 49 (R): -1.148 -0.150 0.034 -0.168 -0.280 -0.124 RESID 50 (F): 0.740 -0.177 1.265 -0.537 -0.347 -0.665 RESID 51 (W): 1.174 -0.086 -0.275 -0.349 -0.737 0.353 RESID 52 (N): 0.164 0.051 0.261 -0.280 -0.246 -0.262 RESID 53 (S): -0.546 -0.378 0.154 0.648 -1.458 -0.437 RESID 54 (I): 2.891 0.058 0.160 -1.630 -0.883 -0.846 RESID 55 (V): 0.307 0.262 -0.160 -1.060 -0.236 0.264 RESID 56 (M): -1.164 -0.039 0.260 0.749 0.524 -0.135 RESID 57 (Q): 2.269 -0.141 -0.911 0.817 0.198 -0.727 RESID 58 (R): 1.128 -0.266 0.631 1.235 -0.853 0.200 RESID 59 (R): -0.408 -0.020 2.150 0.929 0.076 0.314 RESID 60 (K): 0.694 -0.098 -0.155 0.184 0.204 0.052 RESID 61 (N): -2.687 0.002 -1.315 -0.839 -0.221 -0.043 RESID 62 (G): 3.219 ----- -0.061 0.259 ----- -0.325 RESID 63 (V): 6.977 -0.381 -2.684 -0.521 -0.764 0.316 RESID 64 (K): -0.061 -0.493 1.348 -0.975 1.454 -0.395 RESID 65 (P): ----- 0.118 ----- -1.503 0.683 ----- RESID 66 (F): 1.923 0.129 -0.652 1.405 -1.722 0.188 RESID 67 (M): -5.749 0.536 -1.815 -2.926 -1.206 -0.080 RESID 68 (P): ----- -0.326 ----- -0.412 -1.846 ----- RESID 69 (T): -0.514 -0.426 -1.170 0.620 -0.314 -0.388 RESID 70 (A): -1.886 -0.465 0.130 0.943 -0.493 0.188 RESID 71 (A): -1.029 -0.166 0.703 0.004 -0.587 -0.039 RESID 72 (E): -1.883 -0.207 0.776 -0.372 0.512 -0.619 RESID 73 (R): -0.641 -0.212 -0.502 1.904 -1.683 0.280 RESID 74 (D): -0.659 -0.071 0.633 -0.254 -0.659 -0.531 RESID 75 (E): -0.181 -0.112 0.060 -0.412 -0.413 -0.932 RESID 76 (I): 1.301 -0.083 0.740 -0.105 0.551 -0.111 RESID 77 (L): -2.759 0.105 0.665 -0.659 -0.141 0.237 RESID 78 (R): 0.609 -0.094 0.381 -0.188 -0.083 -0.411 RESID 79 (A): -1.656 -0.100 0.479 -0.646 -0.425 -0.053 RESID 80 (V): -2.145 0.108 -0.300 -1.290 -0.489 -0.532 RESID 81 (G): 1.061 ----- -0.593 -0.096 ----- -0.624 RESID 82 (N): 3.928 -0.393 1.487 0.012 -1.223 0.355 RESID 83 (M): 1.143 -0.150 1.680 -0.341 -2.566 0.221 RESID 84 (P): ----- 0.122 ----- -0.568 0.445 ----- DATA CS_STAT_INFO N RMS: 2.367 ppm Count: 63 Average Difference: 0.171 +/- 2.380 ppm DATA CS_STAT_INFO HA RMS: 0.360 ppm Count: 71 Average Difference: 0.129 +/- 0.338 ppm DATA CS_STAT_INFO C RMS: 0.961 ppm Count: 61 Average Difference: -0.238 +/- 0.939 ppm DATA CS_STAT_INFO CA RMS: 1.263 ppm Count: 69 Average Difference: 0.217 +/- 1.254 ppm DATA CS_STAT_INFO CB RMS: 3.896 ppm Count: 66 Average Difference: -0.455 +/- 3.899 ppm DATA CS_STAT_INFO HN RMS: 0.516 ppm Count: 63 Average Difference: 0.207 +/- 0.476 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 15 (P): HA 4.250 4.250 4.229 0.021 RESID 15 (P): CA 63.100 63.100 62.322 0.778 RESID 15 (P): CB 32.100 32.100 32.260 -0.160 RESID 16 (C): N 118.700 118.700 122.458 -3.758 RESID 16 (C): HA 5.510 5.510 4.522 0.988 RESID 16 (C): C 175.400 175.400 176.049 -0.649 RESID 16 (C): CA 53.700 53.700 59.130 -5.429 RESID 16 (C): CB 43.400 43.400 25.020 18.380 RESID 16 (C): H 7.980 7.980 8.527 -0.547 RESID 17 (L): N 122.400 122.400 125.088 -2.688 RESID 17 (L): HA 3.970 3.970 4.079 -0.109 RESID 17 (L): C 178.700 178.700 178.466 0.234 RESID 17 (L): CA 58.000 58.000 58.186 -0.186 RESID 17 (L): CB 41.900 41.900 41.286 0.614 RESID 17 (L): H 7.420 7.420 7.921 -0.501 RESID 18 (S): N 114.700 114.700 114.088 0.612 RESID 18 (S): HA 4.120 4.120 4.201 -0.081 RESID 18 (S): C 177.700 177.700 177.255 0.445 RESID 18 (S): CA 62.000 62.000 62.031 -0.031 RESID 18 (S): CB 62.000 62.000 62.685 -0.685 RESID 18 (S): H 8.810 8.810 8.501 0.309 RESID 19 (E): N 123.500 123.500 121.896 1.604 RESID 19 (E): HA 3.990 3.990 4.413 -0.423 RESID 19 (E): C 180.300 180.300 178.388 1.912 RESID 19 (E): CA 60.800 60.800 57.807 2.993 RESID 19 (E): CB 28.100 28.100 29.422 -1.322 RESID 19 (E): H 9.690 9.690 7.853 1.837 RESID 20 (S): N 118.100 118.100 116.679 1.421 RESID 20 (S): HA 3.670 3.670 4.026 -0.356 RESID 20 (S): C 177.600 177.600 175.818 1.782 RESID 20 (S): CA 60.900 60.900 62.209 -1.309 RESID 20 (S): CB 61.900 61.900 62.778 -0.877 RESID 20 (S): H 8.590 8.590 8.302 0.288 RESID 21 (D): N 122.700 122.700 121.909 0.791 RESID 21 (D): HA 4.180 4.180 4.333 -0.153 RESID 21 (D): C 178.600 178.600 177.538 1.062 RESID 21 (D): CA 56.800 56.800 57.679 -0.879 RESID 21 (D): CB 39.500 39.500 40.831 -1.331 RESID 21 (D): H 8.630 8.630 8.575 0.055 RESID 22 (A): N 121.100 121.100 121.182 -0.082 RESID 22 (A): HA 3.850 3.850 4.064 -0.214 RESID 22 (A): C 180.100 180.100 179.487 0.613 RESID 22 (A): CA 54.500 54.500 54.976 -0.476 RESID 22 (A): CB 18.000 18.000 18.344 -0.344 RESID 22 (A): H 8.060 8.060 7.445 0.615 RESID 23 (S): N 115.000 115.000 114.139 0.861 RESID 23 (S): HA 3.620 3.620 3.356 0.264 RESID 23 (S): CA 62.000 62.000 61.618 0.382 RESID 23 (S): CB 61.800 61.800 62.830 -1.030 RESID 23 (S): H 7.440 7.440 8.415 -0.975 RESID 24 (T): HA 3.630 3.630 3.748 -0.118 RESID 24 (T): CA 66.300 66.300 66.941 -0.641 RESID 24 (T): CB 67.900 67.900 68.652 -0.752 RESID 25 (R): N 121.200 121.200 120.992 0.208 RESID 25 (R): HA 3.990 3.990 4.077 -0.087 RESID 25 (R): C 177.600 177.600 178.354 -0.754 RESID 25 (R): CA 58.900 58.900 59.495 -0.595 RESID 25 (R): CB 29.000 29.000 29.941 -0.941 RESID 25 (R): H 8.080 8.080 8.065 0.015 RESID 26 (C): N 116.700 116.700 120.658 -3.958 RESID 26 (C): HA 3.890 3.890 4.080 -0.190 RESID 26 (C): C 177.700 177.700 176.686 1.014 RESID 26 (C): CA 60.400 60.400 62.304 -1.904 RESID 26 (C): CB 38.700 38.700 25.567 13.133 RESID 26 (C): H 7.390 7.390 8.144 -0.754 RESID 27 (L): N 121.800 121.800 120.527 1.273 RESID 27 (L): HA 3.470 3.470 3.743 -0.273 RESID 27 (L): C 178.500 178.500 179.000 -0.500 RESID 27 (L): CA 57.800 57.800 57.674 0.126 RESID 27 (L): CB 41.200 41.200 40.603 0.597 RESID 27 (L): H 7.630 7.630 8.058 -0.428 RESID 28 (D): N 118.800 118.800 118.602 0.198 RESID 28 (D): HA 4.060 4.060 4.322 -0.262 RESID 28 (D): C 178.800 178.800 178.645 0.155 RESID 28 (D): CA 56.700 56.700 57.083 -0.383 RESID 28 (D): CB 40.700 40.700 40.963 -0.263 RESID 28 (D): H 7.990 7.990 7.897 0.093 RESID 29 (E): N 116.600 116.600 118.307 -1.707 RESID 29 (E): HA 4.100 4.100 4.166 -0.066 RESID 29 (E): C 176.800 176.800 177.535 -0.735 RESID 29 (E): CA 56.800 56.800 58.333 -1.533 RESID 29 (E): CB 30.600 30.600 30.430 0.170 RESID 29 (E): H 7.770 7.770 7.947 -0.177 RESID 30 (N): N 117.400 117.400 117.522 -0.122 RESID 30 (N): HA 4.920 4.920 4.837 0.083 RESID 30 (N): C 174.600 174.600 174.391 0.209 RESID 30 (N): CA 52.900 52.900 51.874 1.026 RESID 30 (N): CB 38.900 38.900 38.000 0.900 RESID 30 (N): H 7.470 7.470 8.221 -0.751 RESID 31 (N): N 117.100 117.100 119.661 -2.561 RESID 31 (N): HA 4.140 4.140 4.400 -0.260 RESID 31 (N): C 174.400 174.400 174.546 -0.146 RESID 31 (N): CA 54.600 54.600 53.888 0.712 RESID 31 (N): CB 37.100 37.100 37.286 -0.186 RESID 31 (N): H 8.440 8.440 8.896 -0.456 RESID 32 (Y): N 110.300 110.300 113.433 -3.133 RESID 32 (Y): HA 3.400 3.400 4.070 -0.670 RESID 32 (Y): C 174.100 174.100 174.976 -0.876 RESID 32 (Y): CA 59.200 59.200 59.316 -0.116 RESID 32 (Y): CB 35.000 35.000 37.492 -2.492 RESID 32 (Y): H 8.640 8.640 8.061 0.579 RESID 33 (D): N 118.800 118.800 121.317 -2.517 RESID 33 (D): HA 4.560 4.560 4.674 -0.114 RESID 33 (D): C 175.800 175.800 176.173 -0.373 RESID 33 (D): CA 53.200 53.200 53.329 -0.129 RESID 33 (D): CB 40.800 40.800 39.427 1.373 RESID 33 (D): H 7.190 7.190 8.289 -1.099 RESID 34 (R): N 124.700 124.700 121.719 2.981 RESID 34 (R): HA 3.580 3.580 4.062 -0.482 RESID 34 (R): C 178.500 178.500 177.119 1.381 RESID 34 (R): CA 58.900 58.900 57.363 1.537 RESID 34 (R): CB 29.500 29.500 29.181 0.319 RESID 34 (R): H 8.360 8.360 8.354 0.006 RESID 35 (E): N 118.400 118.400 118.850 -0.450 RESID 35 (E): HA 4.050 4.050 4.264 -0.214 RESID 35 (E): C 179.700 179.700 179.384 0.316 RESID 35 (E): CA 58.200 58.200 57.957 0.243 RESID 35 (E): CB 28.300 28.300 29.536 -1.236 RESID 35 (E): H 8.260 8.260 7.856 0.404 RESID 36 (R): N 119.000 119.000 120.598 -1.598 RESID 36 (R): HA 4.190 4.190 4.225 -0.035 RESID 36 (R): C 177.800 177.800 177.559 0.241 RESID 36 (R): CA 56.900 56.900 58.708 -1.808 RESID 36 (R): CB 29.400 29.400 30.614 -1.214 RESID 36 (R): H 7.730 7.730 8.168 -0.438 RESID 37 (C): N 114.000 114.000 118.021 -4.021 RESID 37 (C): HA 5.140 5.140 5.034 0.106 RESID 37 (C): C 176.000 176.000 174.877 1.123 RESID 37 (C): CA 53.800 53.800 57.407 -3.607 RESID 37 (C): CB 41.400 41.400 26.148 15.252 RESID 37 (C): H 7.300 7.300 7.974 -0.674 RESID 38 (S): N 119.100 119.100 117.123 1.977 RESID 38 (S): HA 4.190 4.190 4.356 -0.166 RESID 38 (S): CA 62.500 62.500 61.580 0.920 RESID 38 (S): H 7.730 7.730 7.715 0.015 RESID 39 (T): HA 3.890 3.890 4.070 -0.180 RESID 39 (T): CA 65.700 65.700 65.842 -0.142 RESID 39 (T): CB 67.700 67.700 68.751 -1.051 RESID 40 (Y): N 120.300 120.300 119.566 0.734 RESID 40 (Y): HA 3.940 3.940 4.284 -0.344 RESID 40 (Y): C 179.700 179.700 178.327 1.373 RESID 40 (Y): CA 61.700 61.700 61.625 0.075 RESID 40 (Y): CB 37.400 37.400 37.726 -0.326 RESID 40 (Y): H 7.190 7.190 7.927 -0.737 RESID 41 (F): N 120.200 120.200 119.279 0.921 RESID 41 (F): HA 4.370 4.370 4.283 0.087 RESID 41 (F): C 178.400 178.400 177.591 0.809 RESID 41 (F): CA 61.800 61.800 58.668 3.132 RESID 41 (F): CB 38.200 38.200 38.732 -0.532 RESID 41 (F): H 7.640 7.640 7.658 -0.018 RESID 42 (L): N 121.600 121.600 122.369 -0.769 RESID 42 (L): HA 4.100 4.100 3.967 0.133 RESID 42 (L): C 178.000 178.000 178.277 -0.277 RESID 42 (L): CA 57.600 57.600 58.474 -0.874 RESID 42 (L): CB 41.300 41.300 41.616 -0.316 RESID 42 (L): H 8.320 8.320 8.699 -0.379 RESID 43 (R): N 118.200 118.200 117.464 0.736 RESID 43 (R): HA 4.140 4.140 3.963 0.177 RESID 43 (R): C 178.600 178.600 179.005 -0.405 RESID 43 (R): CA 60.700 60.700 59.792 0.908 RESID 43 (R): CB 29.000 29.000 30.099 -1.099 RESID 43 (R): H 7.700 7.700 8.462 -0.762 RESID 44 (Y): N 117.700 117.700 121.269 -3.569 RESID 44 (Y): HA 3.950 3.950 4.267 -0.317 RESID 44 (Y): C 178.500 178.500 177.063 1.437 RESID 44 (Y): CA 62.200 62.200 60.375 1.825 RESID 44 (Y): CB 37.600 37.600 38.805 -1.205 RESID 44 (Y): H 7.660 7.660 8.295 -0.635 RESID 46 (N): N 117.700 117.700 117.157 0.543 RESID 46 (N): HA 4.340 4.340 4.545 -0.205 RESID 46 (N): C 177.800 177.800 176.972 0.828 RESID 46 (N): CA 55.100 55.100 55.978 -0.878 RESID 46 (N): CB 37.200 37.200 37.999 -0.799 RESID 46 (N): H 8.640 8.640 8.721 -0.081 RESID 47 (C): N 124.800 124.800 117.508 7.292 RESID 47 (C): HA 2.620 2.620 4.283 -1.663 RESID 47 (C): C 175.500 175.500 176.948 -1.448 RESID 47 (C): CA 59.600 59.600 61.395 -1.795 RESID 47 (C): CB 41.800 41.800 25.893 15.907 RESID 47 (C): H 8.280 8.280 7.586 0.694 RESID 48 (R): N 121.100 121.100 120.621 0.479 RESID 48 (R): HA 3.690 3.690 4.238 -0.548 RESID 48 (R): C 179.600 179.600 178.567 1.033 RESID 48 (R): CA 57.200 57.200 58.373 -1.173 RESID 48 (R): CB 28.200 28.200 29.527 -1.327 RESID 48 (R): H 8.000 8.000 7.757 0.243 RESID 49 (R): N 118.800 118.800 120.189 -1.389 RESID 49 (R): HA 3.880 3.880 4.025 -0.145 RESID 49 (R): C 178.900 178.900 178.491 0.409 RESID 49 (R): CA 59.400 59.400 59.981 -0.581 RESID 49 (R): CB 29.800 29.800 30.013 -0.213 RESID 49 (R): H 8.150 8.150 8.620 -0.470 RESID 50 (F): N 121.000 121.000 119.656 1.344 RESID 50 (F): HA 3.940 3.940 4.105 -0.165 RESID 50 (F): C 178.300 178.300 176.848 1.452 RESID 50 (F): CA 61.800 61.800 62.105 -0.305 RESID 50 (F): CB 38.200 38.200 38.777 -0.577 RESID 50 (F): H 7.890 7.890 8.497 -0.607 RESID 51 (W): N 118.900 118.900 118.022 0.878 RESID 51 (W): HA 4.210 4.210 4.212 -0.002 RESID 51 (W): C 178.200 178.200 178.569 -0.369 RESID 51 (W): CA 59.900 59.900 59.850 0.050 RESID 51 (W): CB 28.800 28.800 29.501 -0.701 RESID 51 (W): H 8.060 8.060 7.766 0.294 RESID 52 (N): N 118.400 118.400 118.510 -0.110 RESID 52 (N): HA 4.470 4.470 4.462 0.008 RESID 52 (N): C 178.000 178.000 177.807 0.193 RESID 52 (N): CA 55.900 55.900 56.302 -0.402 RESID 52 (N): CB 37.500 37.500 37.677 -0.177 RESID 52 (N): H 8.550 8.550 8.962 -0.412 RESID 53 (S): N 116.000 116.000 117.142 -1.142 RESID 53 (S): HA 3.800 3.800 4.170 -0.370 RESID 53 (S): C 176.500 176.500 176.450 0.050 RESID 53 (S): CA 62.100 62.100 62.070 0.030 RESID 53 (S): CB 61.400 61.400 62.887 -1.487 RESID 53 (S): H 7.570 7.570 8.040 -0.470 RESID 54 (I): N 124.700 124.700 121.895 2.805 RESID 54 (I): HA 3.670 3.670 3.690 -0.020 RESID 54 (I): C 178.100 178.100 177.752 0.348 RESID 54 (I): CA 62.200 62.200 64.041 -1.841 RESID 54 (I): CB 35.900 35.900 36.672 -0.772 RESID 54 (I): H 7.020 7.020 7.958 -0.938 RESID 55 (V): N 121.600 121.600 121.738 -0.138 RESID 55 (V): HA 3.880 3.880 3.897 -0.017 RESID 55 (V): C 178.300 178.300 178.686 -0.386 RESID 55 (V): CA 65.700 65.700 66.499 -0.799 RESID 55 (V): CB 31.500 31.500 31.142 0.358 RESID 55 (V): H 8.540 8.540 8.414 0.126 RESID 56 (M): N 116.300 116.300 117.857 -1.557 RESID 56 (M): HA 3.920 3.920 3.960 -0.040 RESID 56 (M): C 179.200 179.200 178.939 0.261 RESID 56 (M): CA 58.400 58.400 57.571 0.829 RESID 56 (M): CB 31.800 31.800 31.112 0.688 RESID 56 (M): H 7.860 7.860 8.292 -0.432 RESID 57 (Q): N 119.900 119.900 117.053 2.847 RESID 57 (Q): HA 3.910 3.910 4.068 -0.158 RESID 57 (Q): C 178.300 178.300 178.661 -0.361 RESID 57 (Q): CA 59.000 59.000 57.857 1.143 RESID 57 (Q): CB 28.400 28.400 28.218 0.182 RESID 57 (Q): H 7.610 7.610 8.186 -0.576 RESID 58 (R): N 121.500 121.500 118.812 2.688 RESID 58 (R): HA 3.900 3.900 4.330 -0.430 RESID 58 (R): C 179.300 179.300 178.259 1.041 RESID 58 (R): CA 60.100 60.100 58.309 1.791 RESID 58 (R): CB 29.500 29.500 30.686 -1.186 RESID 58 (R): H 8.480 8.480 8.097 0.383 RESID 59 (R): N 119.000 119.000 120.064 -1.064 RESID 59 (R): HA 3.330 3.330 3.189 0.141 RESID 59 (R): C 179.800 179.800 177.979 1.821 RESID 59 (R): CA 59.100 59.100 58.127 0.973 RESID 59 (R): CB 29.500 29.500 29.295 0.205 RESID 59 (R): H 8.650 8.650 8.061 0.589 RESID 60 (K): N 120.000 120.000 119.389 0.611 RESID 60 (K): HA 3.870 3.870 4.011 -0.141 RESID 60 (K): C 178.000 178.000 177.736 0.264 RESID 60 (K): CA 58.900 58.900 58.711 0.189 RESID 60 (K): CB 31.800 31.800 31.573 0.227 RESID 60 (K): H 7.700 7.700 7.742 -0.042 RESID 61 (N): N 114.100 114.100 115.670 -1.570 RESID 61 (N): HA 4.680 4.680 4.815 -0.135 RESID 61 (N): C 175.100 175.100 175.755 -0.655 RESID 61 (N): CA 53.100 53.100 53.235 -0.135 RESID 61 (N): CB 39.100 39.100 39.416 -0.316 RESID 61 (N): H 7.730 7.730 7.742 -0.012 RESID 62 (G): N 110.900 110.900 108.112 2.788 RESID 62 (G): C 174.000 174.000 174.214 -0.214 RESID 62 (G): CA 46.600 46.600 46.409 0.191 RESID 62 (G): H 7.850 7.850 7.998 -0.148 RESID 63 (V): N 124.100 124.100 117.322 6.778 RESID 63 (V): HA 3.760 3.760 4.165 -0.405 RESID 63 (V): C 172.600 172.600 175.594 -2.994 RESID 63 (V): CA 62.400 62.400 63.015 -0.615 RESID 63 (V): CB 32.100 32.100 32.932 -0.832 RESID 63 (V): H 8.540 8.540 8.354 0.186 RESID 64 (K): N 122.100 122.100 122.008 0.092 RESID 64 (K): HA 3.990 3.990 4.538 -0.548 RESID 64 (K): C 175.600 175.600 174.240 1.360 RESID 64 (K): CA 52.700 52.700 53.348 -0.648 RESID 64 (K): CB 33.100 33.100 31.756 1.344 RESID 64 (K): H 7.670 7.670 8.061 -0.391 RESID 65 (P): HA 4.140 4.140 4.037 0.103 RESID 65 (P): CA 61.300 61.300 62.955 -1.655 RESID 65 (P): CB 32.700 32.700 31.633 1.067 RESID 66 (F): N 123.500 123.500 122.828 0.672 RESID 66 (F): HA 4.580 4.580 4.280 0.300 RESID 66 (F): C 176.100 176.100 176.813 -0.713 RESID 66 (F): CA 59.000 59.000 58.682 0.318 RESID 66 (F): CB 37.000 37.000 38.880 -1.880 RESID 66 (F): H 8.160 8.160 7.462 0.698 RESID 67 (M): N 114.700 114.700 119.367 -4.667 RESID 67 (M): HA 5.110 5.110 4.527 0.583 RESID 67 (M): C 173.300 173.300 174.861 -1.561 RESID 67 (M): CA 50.300 50.300 54.083 -3.783 RESID 67 (M): CB 29.900 29.900 31.181 -1.282 RESID 67 (M): H 7.830 7.830 8.081 -0.251 RESID 68 (P): HA 4.250 4.250 4.624 -0.374 RESID 68 (P): CA 61.900 61.900 62.367 -0.467 RESID 68 (P): CB 30.800 30.800 32.480 -1.679 RESID 69 (T): N 111.100 111.100 115.175 -4.075 RESID 69 (T): HA 4.030 4.030 4.313 -0.283 RESID 69 (T): C 175.000 175.000 175.802 -0.802 RESID 69 (T): CA 61.100 61.100 60.988 0.112 RESID 69 (T): CB 70.400 70.400 70.361 0.039 RESID 69 (T): H 8.260 8.260 9.005 -0.745 RESID 70 (A): N 123.100 123.100 124.299 -1.199 RESID 70 (A): HA 3.520 3.520 4.008 -0.488 RESID 70 (A): C 179.900 179.900 179.680 0.220 RESID 70 (A): CA 56.300 56.300 55.438 0.862 RESID 70 (A): CB 17.400 17.400 18.034 -0.634 RESID 70 (A): H 8.900 8.900 8.650 0.250 RESID 71 (A): N 118.600 118.600 119.995 -1.395 RESID 71 (A): HA 4.060 4.060 4.200 -0.140 RESID 71 (A): C 180.800 180.800 180.045 0.755 RESID 71 (A): CA 54.500 54.500 54.602 -0.102 RESID 71 (A): CB 17.700 17.700 18.229 -0.529 RESID 71 (A): H 8.510 8.510 8.604 -0.094 RESID 72 (E): N 118.700 118.700 119.769 -1.069 RESID 72 (E): HA 4.020 4.020 3.993 0.027 RESID 72 (E): C 179.700 179.700 179.132 0.568 RESID 72 (E): CA 58.700 58.700 59.534 -0.834 RESID 72 (E): CB 30.100 30.100 29.625 0.475 RESID 72 (E): H 7.180 7.180 7.777 -0.597 RESID 73 (R): N 119.100 119.100 119.239 -0.139 RESID 73 (R): HA 4.020 4.020 4.165 -0.145 RESID 73 (R): C 178.200 178.200 178.768 -0.568 RESID 73 (R): CA 61.000 61.000 59.742 1.258 RESID 73 (R): CB 28.200 28.200 30.022 -1.822 RESID 73 (R): H 8.850 8.850 8.646 0.204 RESID 74 (D): N 117.900 117.900 119.265 -1.365 RESID 74 (D): HA 4.430 4.430 4.416 0.014 RESID 74 (D): C 178.900 178.900 178.229 0.671 RESID 74 (D): CA 57.400 57.400 57.910 -0.510 RESID 74 (D): CB 40.200 40.200 40.948 -0.748 RESID 74 (D): H 7.700 7.700 8.369 -0.669 RESID 75 (E): N 119.300 119.300 119.125 0.175 RESID 75 (E): HA 4.020 4.020 4.124 -0.104 RESID 75 (E): C 179.400 179.400 179.346 0.054 RESID 75 (E): CA 58.500 58.500 58.912 -0.412 RESID 75 (E): CB 29.000 29.000 29.503 -0.503 RESID 75 (E): H 7.200 7.200 8.151 -0.951 RESID 76 (I): N 122.800 122.800 121.552 1.248 RESID 76 (I): HA 3.750 3.750 3.876 -0.126 RESID 76 (I): C 178.800 178.800 178.113 0.687 RESID 76 (I): CA 65.200 65.200 65.303 -0.103 RESID 76 (I): CB 38.800 38.800 38.392 0.408 RESID 76 (I): H 8.360 8.360 8.515 -0.155 RESID 77 (L): N 118.200 118.200 121.127 -2.927 RESID 77 (L): HA 4.000 4.000 3.955 0.045 RESID 77 (L): C 180.100 180.100 179.502 0.598 RESID 77 (L): CA 57.600 57.600 58.261 -0.661 RESID 77 (L): CB 41.400 41.400 41.594 -0.194 RESID 77 (L): H 8.590 8.590 8.577 0.013 RESID 78 (R): N 119.400 119.400 119.115 0.285 RESID 78 (R): HA 3.970 3.970 4.028 -0.058 RESID 78 (R): C 178.700 178.700 178.573 0.127 RESID 78 (R): CA 58.800 58.800 59.259 -0.459 RESID 78 (R): CB 29.900 29.900 30.023 -0.123 RESID 78 (R): H 7.910 7.910 8.492 -0.582 RESID 79 (A): N 120.100 120.100 121.908 -1.808 RESID 79 (A): HA 4.100 4.100 4.183 -0.083 RESID 79 (A): C 179.400 179.400 179.155 0.245 RESID 79 (A): CA 53.600 53.600 54.403 -0.803 RESID 79 (A): CB 18.200 18.200 18.687 -0.487 RESID 79 (A): H 7.660 7.660 7.645 0.015 RESID 80 (V): N 115.400 115.400 117.405 -2.005 RESID 80 (V): HA 3.900 3.900 3.889 0.011 RESID 80 (V): C 177.100 177.100 177.663 -0.563 RESID 80 (V): CA 63.700 63.700 64.793 -1.093 RESID 80 (V): CB 31.500 31.500 31.889 -0.389 RESID 80 (V): H 7.490 7.490 8.110 -0.620 RESID 81 (G): N 107.500 107.500 107.379 0.121 RESID 81 (G): C 173.300 173.300 174.019 -0.719 RESID 81 (G): CA 45.300 45.300 45.439 -0.139 RESID 81 (G): H 7.450 7.450 8.227 -0.777 RESID 82 (N): N 120.400 120.400 117.021 3.379 RESID 82 (N): HA 4.390 4.390 4.770 -0.380 RESID 82 (N): C 174.300 174.300 173.336 0.964 RESID 82 (N): CA 52.100 52.100 52.206 -0.106 RESID 82 (N): CB 39.000 39.000 40.279 -1.279 RESID 82 (N): H 7.860 7.860 7.334 0.526 RESID 83 (M): N 121.800 121.800 120.762 1.038 RESID 83 (M): HA 4.340 4.340 4.369 -0.029 RESID 83 (M): C 176.500 176.500 174.971 1.529 RESID 83 (M): CA 52.500 52.500 52.611 -0.111 RESID 83 (M): CB 30.900 30.900 33.045 -2.145 RESID 83 (M): H 8.370 8.370 8.276 0.094 RESID 84 (P): HA 4.150 4.150 4.038 0.112 RESID 84 (P): CA 62.800 62.800 63.261 -0.462 RESID 84 (P): CB 31.000 31.000 30.508 0.492 N HA C CA CB H RESID 16 (C): -3.758 0.988 -0.649 -5.429 18.380 -0.547 RESID 17 (L): -2.688 -0.109 0.234 -0.186 0.614 -0.501 RESID 18 (S): 0.612 -0.081 0.445 -0.031 -0.685 0.309 RESID 19 (E): 1.604 -0.423 1.912 2.993 -1.322 1.837 RESID 20 (S): 1.421 -0.356 1.782 -1.309 -0.877 0.288 RESID 21 (D): 0.791 -0.153 1.062 -0.879 -1.331 0.055 RESID 22 (A): -0.082 -0.214 0.613 -0.476 -0.344 0.615 RESID 23 (S): 0.861 0.264 ----- 0.382 -1.030 -0.975 RESID 24 (T): ----- -0.118 ----- -0.641 -0.752 ----- RESID 25 (R): 0.208 -0.087 -0.754 -0.595 -0.941 0.015 RESID 26 (C): -3.958 -0.190 1.014 -1.904 13.133 -0.754 RESID 27 (L): 1.273 -0.273 -0.500 0.126 0.597 -0.428 RESID 28 (D): 0.198 -0.262 0.155 -0.383 -0.263 0.093 RESID 29 (E): -1.707 -0.066 -0.735 -1.533 0.170 -0.177 RESID 30 (N): -0.122 0.083 0.209 1.026 0.900 -0.751 RESID 31 (N): -2.561 -0.260 -0.146 0.712 -0.186 -0.456 RESID 32 (Y): -3.133 -0.670 -0.876 -0.116 -2.492 0.579 RESID 33 (D): -2.517 -0.114 -0.373 -0.129 1.373 -1.099 RESID 34 (R): 2.981 -0.482 1.381 1.537 0.319 0.006 RESID 35 (E): -0.450 -0.214 0.316 0.243 -1.236 0.404 RESID 36 (R): -1.598 -0.035 0.241 -1.808 -1.214 -0.438 RESID 37 (C): -4.021 0.106 1.123 -3.607 15.252 -0.674 RESID 38 (S): 1.977 -0.166 ----- 0.920 ----- 0.015 RESID 39 (T): ----- -0.180 ----- -0.142 -1.051 ----- RESID 40 (Y): 0.734 -0.344 1.373 0.075 -0.326 -0.737 RESID 41 (F): 0.921 0.087 0.809 3.132 -0.532 -0.018 RESID 42 (L): -0.769 0.133 -0.277 -0.874 -0.316 -0.379 RESID 43 (R): 0.736 0.177 -0.405 0.908 -1.099 -0.762 RESID 44 (Y): -3.569 -0.317 1.437 1.825 -1.205 -0.635 RESID 46 (N): 0.543 -0.205 0.828 -0.878 -0.799 -0.081 RESID 47 (C): 7.292 -1.663 -1.448 -1.795 15.907 0.694 RESID 48 (R): 0.479 -0.548 1.033 -1.173 -1.327 0.243 RESID 49 (R): -1.389 -0.145 0.409 -0.581 -0.213 -0.470 RESID 50 (F): 1.344 -0.165 1.452 -0.305 -0.577 -0.607 RESID 51 (W): 0.878 -0.002 -0.369 0.050 -0.701 0.294 RESID 52 (N): -0.110 0.008 0.193 -0.402 -0.177 -0.412 RESID 53 (S): -1.142 -0.370 0.050 0.030 -1.487 -0.470 RESID 54 (I): 2.805 -0.020 0.348 -1.841 -0.772 -0.938 RESID 55 (V): -0.138 -0.017 -0.386 -0.799 0.358 0.126 RESID 56 (M): -1.557 -0.040 0.261 0.829 0.688 -0.432 RESID 57 (Q): 2.847 -0.158 -0.361 1.143 0.182 -0.576 RESID 58 (R): 2.688 -0.430 1.041 1.791 -1.186 0.383 RESID 59 (R): -1.064 0.141 1.821 0.973 0.205 0.589 RESID 60 (K): 0.611 -0.141 0.264 0.189 0.227 -0.042 RESID 61 (N): -1.570 -0.135 -0.655 -0.135 -0.316 -0.012 RESID 62 (G): 2.788 ----- -0.214 0.191 ----- -0.148 RESID 63 (V): 6.778 -0.405 -2.994 -0.615 -0.832 0.186 RESID 64 (K): 0.092 -0.548 1.360 -0.648 1.344 -0.391 RESID 65 (P): ----- 0.103 ----- -1.655 1.067 ----- RESID 66 (F): 0.672 0.300 -0.713 0.318 -1.880 0.698 RESID 67 (M): -4.667 0.583 -1.561 -3.783 -1.282 -0.251 RESID 68 (P): ----- -0.374 ----- -0.467 -1.679 ----- RESID 69 (T): -4.075 -0.283 -0.802 0.112 0.039 -0.745 RESID 70 (A): -1.199 -0.488 0.220 0.862 -0.634 0.250 RESID 71 (A): -1.395 -0.140 0.755 -0.102 -0.529 -0.094 RESID 72 (E): -1.069 0.027 0.568 -0.834 0.475 -0.597 RESID 73 (R): -0.139 -0.145 -0.568 1.258 -1.822 0.204 RESID 74 (D): -1.365 0.014 0.671 -0.510 -0.748 -0.669 RESID 75 (E): 0.175 -0.104 0.054 -0.412 -0.503 -0.951 RESID 76 (I): 1.248 -0.126 0.687 -0.103 0.408 -0.155 RESID 77 (L): -2.927 0.045 0.598 -0.661 -0.194 0.013 RESID 78 (R): 0.285 -0.058 0.127 -0.459 -0.123 -0.582 RESID 79 (A): -1.808 -0.083 0.245 -0.803 -0.487 0.015 RESID 80 (V): -2.005 0.011 -0.563 -1.093 -0.389 -0.620 RESID 81 (G): 0.121 ----- -0.719 -0.139 ----- -0.777 RESID 82 (N): 3.379 -0.380 0.964 -0.106 -1.279 0.526 RESID 83 (M): 1.038 -0.029 1.529 -0.111 -2.145 0.094 RESID 84 (P): ----- 0.112 ----- -0.462 0.492 ----- DATA CS_STAT_INFO N RMS: 2.309 ppm Count: 63 Average Difference: 0.130 +/- 2.324 ppm DATA CS_STAT_INFO HA RMS: 0.342 ppm Count: 71 Average Difference: 0.118 +/- 0.324 ppm DATA CS_STAT_INFO C RMS: 0.936 ppm Count: 61 Average Difference: -0.222 +/- 0.917 ppm DATA CS_STAT_INFO CA RMS: 1.348 ppm Count: 69 Average Difference: 0.268 +/- 1.331 ppm DATA CS_STAT_INFO CB RMS: 3.994 ppm Count: 66 Average Difference: -0.495 +/- 3.993 ppm DATA CS_STAT_INFO HN RMS: 0.554 ppm Count: 63 Average Difference: 0.172 +/- 0.531 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 15 (P): HA 4.250 4.250 3.771 0.479 RESID 15 (P): CA 63.100 63.100 62.444 0.656 RESID 15 (P): CB 32.100 32.100 32.149 -0.049 RESID 16 (C): N 118.700 118.700 121.944 -3.244 RESID 16 (C): HA 5.510 5.510 4.599 0.910 RESID 16 (C): C 175.400 175.400 175.757 -0.357 RESID 16 (C): CA 53.700 53.700 58.550 -4.849 RESID 16 (C): CB 43.400 43.400 25.926 17.474 RESID 16 (C): H 7.980 7.980 7.962 0.018 RESID 17 (L): N 122.400 122.400 124.471 -2.071 RESID 17 (L): HA 3.970 3.970 4.186 -0.216 RESID 17 (L): C 178.700 178.700 178.568 0.132 RESID 17 (L): CA 58.000 58.000 57.814 0.186 RESID 17 (L): CB 41.900 41.900 41.632 0.268 RESID 17 (L): H 7.420 7.420 8.362 -0.942 RESID 18 (S): N 114.700 114.700 114.681 0.019 RESID 18 (S): HA 4.120 4.120 4.310 -0.190 RESID 18 (S): C 177.700 177.700 176.473 1.227 RESID 18 (S): CA 62.000 62.000 62.110 -0.110 RESID 18 (S): CB 62.000 62.000 62.964 -0.964 RESID 18 (S): H 8.810 8.810 8.425 0.385 RESID 19 (E): N 123.500 123.500 122.285 1.215 RESID 19 (E): HA 3.990 3.990 4.244 -0.254 RESID 19 (E): C 180.300 180.300 178.355 1.945 RESID 19 (E): CA 60.800 60.800 59.143 1.657 RESID 19 (E): CB 28.100 28.100 28.944 -0.844 RESID 19 (E): H 9.690 9.690 8.772 0.918 RESID 20 (S): N 118.100 118.100 116.256 1.844 RESID 20 (S): HA 3.670 3.670 4.251 -0.581 RESID 20 (S): C 177.600 177.600 176.701 0.899 RESID 20 (S): CA 60.900 60.900 62.588 -1.688 RESID 20 (S): CB 61.900 61.900 62.942 -1.042 RESID 20 (S): H 8.590 8.590 8.170 0.420 RESID 21 (D): N 122.700 122.700 122.974 -0.274 RESID 21 (D): HA 4.180 4.180 4.351 -0.171 RESID 21 (D): C 178.600 178.600 177.638 0.962 RESID 21 (D): CA 56.800 56.800 57.410 -0.610 RESID 21 (D): CB 39.500 39.500 40.847 -1.347 RESID 21 (D): H 8.630 8.630 8.001 0.629 RESID 22 (A): N 121.100 121.100 121.334 -0.234 RESID 22 (A): HA 3.850 3.850 4.049 -0.199 RESID 22 (A): C 180.100 180.100 179.600 0.500 RESID 22 (A): CA 54.500 54.500 55.171 -0.671 RESID 22 (A): CB 18.000 18.000 18.385 -0.385 RESID 22 (A): H 8.060 8.060 7.873 0.187 RESID 23 (S): N 115.000 115.000 113.759 1.241 RESID 23 (S): HA 3.620 3.620 3.297 0.323 RESID 23 (S): CA 62.000 62.000 61.691 0.309 RESID 23 (S): CB 61.800 61.800 62.188 -0.388 RESID 23 (S): H 7.440 7.440 8.207 -0.767 RESID 24 (T): HA 3.630 3.630 3.846 -0.216 RESID 24 (T): CA 66.300 66.300 66.691 -0.391 RESID 24 (T): CB 67.900 67.900 68.301 -0.401 RESID 25 (R): N 121.200 121.200 121.391 -0.191 RESID 25 (R): HA 3.990 3.990 3.968 0.022 RESID 25 (R): C 177.600 177.600 178.264 -0.664 RESID 25 (R): CA 58.900 58.900 58.452 0.448 RESID 25 (R): CB 29.000 29.000 28.757 0.243 RESID 25 (R): H 8.080 8.080 8.222 -0.142 RESID 26 (C): N 116.700 116.700 120.070 -3.370 RESID 26 (C): HA 3.890 3.890 4.114 -0.224 RESID 26 (C): C 177.700 177.700 176.988 0.712 RESID 26 (C): CA 60.400 60.400 62.248 -1.848 RESID 26 (C): CB 38.700 38.700 25.631 13.069 RESID 26 (C): H 7.390 7.390 8.035 -0.645 RESID 27 (L): N 121.800 121.800 120.983 0.817 RESID 27 (L): HA 3.470 3.470 3.777 -0.307 RESID 27 (L): C 178.500 178.500 178.970 -0.470 RESID 27 (L): CA 57.800 57.800 57.867 -0.067 RESID 27 (L): CB 41.200 41.200 40.658 0.542 RESID 27 (L): H 7.630 7.630 8.132 -0.502 RESID 28 (D): N 118.800 118.800 118.489 0.311 RESID 28 (D): HA 4.060 4.060 4.321 -0.261 RESID 28 (D): C 178.800 178.800 178.888 -0.088 RESID 28 (D): CA 56.700 56.700 57.214 -0.514 RESID 28 (D): CB 40.700 40.700 40.934 -0.234 RESID 28 (D): H 7.990 7.990 8.282 -0.292 RESID 29 (E): N 116.600 116.600 119.255 -2.655 RESID 29 (E): HA 4.100 4.100 4.160 -0.060 RESID 29 (E): C 176.800 176.800 177.849 -1.049 RESID 29 (E): CA 56.800 56.800 58.471 -1.671 RESID 29 (E): CB 30.600 30.600 30.125 0.475 RESID 29 (E): H 7.770 7.770 7.991 -0.221 RESID 30 (N): N 117.400 117.400 116.467 0.933 RESID 30 (N): HA 4.920 4.920 4.874 0.046 RESID 30 (N): C 174.600 174.600 174.034 0.566 RESID 30 (N): CA 52.900 52.900 52.564 0.336 RESID 30 (N): CB 38.900 38.900 38.194 0.706 RESID 30 (N): H 7.470 7.470 8.050 -0.580 RESID 31 (N): N 117.100 117.100 115.932 1.168 RESID 31 (N): HA 4.140 4.140 4.398 -0.258 RESID 31 (N): C 174.400 174.400 174.400 0.000 RESID 31 (N): CA 54.600 54.600 54.093 0.507 RESID 31 (N): CB 37.100 37.100 36.797 0.303 RESID 31 (N): H 8.440 8.440 8.091 0.349 RESID 32 (Y): N 110.300 110.300 116.226 -5.926 RESID 32 (Y): HA 3.400 3.400 4.156 -0.756 RESID 32 (Y): C 174.100 174.100 174.197 -0.097 RESID 32 (Y): CA 59.200 59.200 59.185 0.015 RESID 32 (Y): CB 35.000 35.000 37.615 -2.615 RESID 32 (Y): H 8.640 8.640 8.228 0.412 RESID 33 (D): N 118.800 118.800 125.207 -6.407 RESID 33 (D): HA 4.560 4.560 4.860 -0.300 RESID 33 (D): C 175.800 175.800 176.095 -0.295 RESID 33 (D): CA 53.200 53.200 53.212 -0.012 RESID 33 (D): CB 40.800 40.800 40.311 0.489 RESID 33 (D): H 7.190 7.190 8.420 -1.230 RESID 34 (R): N 124.700 124.700 122.244 2.456 RESID 34 (R): HA 3.580 3.580 4.072 -0.492 RESID 34 (R): C 178.500 178.500 176.799 1.701 RESID 34 (R): CA 58.900 58.900 57.615 1.285 RESID 34 (R): CB 29.500 29.500 30.123 -0.623 RESID 34 (R): H 8.360 8.360 8.601 -0.241 RESID 35 (E): N 118.400 118.400 116.964 1.436 RESID 35 (E): HA 4.050 4.050 4.179 -0.129 RESID 35 (E): C 179.700 179.700 179.259 0.441 RESID 35 (E): CA 58.200 58.200 58.291 -0.091 RESID 35 (E): CB 28.300 28.300 29.625 -1.325 RESID 35 (E): H 8.260 8.260 8.115 0.145 RESID 36 (R): N 119.000 119.000 119.711 -0.711 RESID 36 (R): HA 4.190 4.190 4.256 -0.066 RESID 36 (R): C 177.800 177.800 178.018 -0.218 RESID 36 (R): CA 56.900 56.900 58.907 -2.007 RESID 36 (R): CB 29.400 29.400 30.953 -1.553 RESID 36 (R): H 7.730 7.730 7.770 -0.040 RESID 37 (C): N 114.000 114.000 117.732 -3.732 RESID 37 (C): HA 5.140 5.140 5.009 0.131 RESID 37 (C): C 176.000 176.000 175.659 0.341 RESID 37 (C): CA 53.800 53.800 57.670 -3.870 RESID 37 (C): CB 41.400 41.400 25.437 15.963 RESID 37 (C): H 7.300 7.300 8.072 -0.772 RESID 38 (S): N 119.100 119.100 117.171 1.929 RESID 38 (S): HA 4.190 4.190 4.297 -0.107 RESID 38 (S): CA 62.500 62.500 61.297 1.203 RESID 38 (S): H 7.730 7.730 8.101 -0.371 RESID 39 (T): HA 3.890 3.890 4.028 -0.138 RESID 39 (T): CA 65.700 65.700 65.713 -0.013 RESID 39 (T): CB 67.700 67.700 68.385 -0.685 RESID 40 (Y): N 120.300 120.300 121.152 -0.852 RESID 40 (Y): HA 3.940 3.940 4.350 -0.410 RESID 40 (Y): C 179.700 179.700 178.066 1.634 RESID 40 (Y): CA 61.700 61.700 61.014 0.687 RESID 40 (Y): CB 37.400 37.400 37.653 -0.253 RESID 40 (Y): H 7.190 7.190 7.856 -0.666 RESID 41 (F): N 120.200 120.200 120.342 -0.142 RESID 41 (F): HA 4.370 4.370 4.181 0.189 RESID 41 (F): C 178.400 178.400 176.990 1.410 RESID 41 (F): CA 61.800 61.800 60.643 1.157 RESID 41 (F): CB 38.200 38.200 39.160 -0.960 RESID 41 (F): H 7.640 7.640 7.787 -0.147 RESID 42 (L): N 121.600 121.600 121.991 -0.391 RESID 42 (L): HA 4.100 4.100 3.814 0.286 RESID 42 (L): C 178.000 178.000 178.130 -0.130 RESID 42 (L): CA 57.600 57.600 58.423 -0.823 RESID 42 (L): CB 41.300 41.300 41.608 -0.308 RESID 42 (L): H 8.320 8.320 8.577 -0.257 RESID 43 (R): N 118.200 118.200 117.907 0.293 RESID 43 (R): HA 4.140 4.140 3.962 0.178 RESID 43 (R): C 178.600 178.600 178.908 -0.308 RESID 43 (R): CA 60.700 60.700 59.541 1.159 RESID 43 (R): CB 29.000 29.000 29.874 -0.874 RESID 43 (R): H 7.700 7.700 8.156 -0.456 RESID 44 (Y): N 117.700 117.700 121.467 -3.767 RESID 44 (Y): HA 3.950 3.950 4.175 -0.225 RESID 44 (Y): C 178.500 178.500 177.168 1.332 RESID 44 (Y): CA 62.200 62.200 60.997 1.203 RESID 44 (Y): CB 37.600 37.600 38.486 -0.886 RESID 44 (Y): H 7.660 7.660 8.211 -0.551 RESID 46 (N): N 117.700 117.700 118.628 -0.928 RESID 46 (N): HA 4.340 4.340 4.529 -0.189 RESID 46 (N): C 177.800 177.800 177.655 0.145 RESID 46 (N): CA 55.100 55.100 55.898 -0.798 RESID 46 (N): CB 37.200 37.200 37.850 -0.650 RESID 46 (N): H 8.640 8.640 8.369 0.271 RESID 47 (C): N 124.800 124.800 116.161 8.639 RESID 47 (C): HA 2.620 2.620 4.287 -1.667 RESID 47 (C): C 175.500 175.500 176.549 -1.049 RESID 47 (C): CA 59.600 59.600 60.703 -1.103 RESID 47 (C): CB 41.800 41.800 25.417 16.383 RESID 47 (C): H 8.280 8.280 7.811 0.469 RESID 48 (R): N 121.100 121.100 119.906 1.194 RESID 48 (R): HA 3.690 3.690 4.390 -0.700 RESID 48 (R): C 179.600 179.600 178.231 1.369 RESID 48 (R): CA 57.200 57.200 57.613 -0.413 RESID 48 (R): CB 28.200 28.200 29.719 -1.519 RESID 48 (R): H 8.000 8.000 7.626 0.374 RESID 49 (R): N 118.800 118.800 120.967 -2.167 RESID 49 (R): HA 3.880 3.880 4.050 -0.170 RESID 49 (R): C 178.900 178.900 178.755 0.145 RESID 49 (R): CA 59.400 59.400 59.747 -0.347 RESID 49 (R): CB 29.800 29.800 30.026 -0.226 RESID 49 (R): H 8.150 8.150 8.474 -0.324 RESID 50 (F): N 121.000 121.000 119.778 1.222 RESID 50 (F): HA 3.940 3.940 4.118 -0.178 RESID 50 (F): C 178.300 178.300 176.856 1.444 RESID 50 (F): CA 61.800 61.800 62.108 -0.308 RESID 50 (F): CB 38.200 38.200 38.668 -0.468 RESID 50 (F): H 7.890 7.890 8.451 -0.561 RESID 51 (W): N 118.900 118.900 117.402 1.498 RESID 51 (W): HA 4.210 4.210 4.191 0.019 RESID 51 (W): C 178.200 178.200 178.450 -0.250 RESID 51 (W): CA 59.900 59.900 60.230 -0.330 RESID 51 (W): CB 28.800 28.800 29.465 -0.665 RESID 51 (W): H 8.060 8.060 8.060 -0.000 RESID 52 (N): N 118.400 118.400 118.229 0.171 RESID 52 (N): HA 4.470 4.470 4.466 0.004 RESID 52 (N): C 178.000 178.000 177.992 0.008 RESID 52 (N): CA 55.900 55.900 56.225 -0.325 RESID 52 (N): CB 37.500 37.500 37.732 -0.232 RESID 52 (N): H 8.550 8.550 8.825 -0.275 RESID 53 (S): N 116.000 116.000 116.987 -0.987 RESID 53 (S): HA 3.800 3.800 4.120 -0.320 RESID 53 (S): C 176.500 176.500 176.514 -0.014 RESID 53 (S): CA 62.100 62.100 61.963 0.137 RESID 53 (S): CB 61.400 61.400 62.958 -1.558 RESID 53 (S): H 7.570 7.570 7.912 -0.342 RESID 54 (I): N 124.700 124.700 122.041 2.659 RESID 54 (I): HA 3.670 3.670 3.625 0.045 RESID 54 (I): C 178.100 178.100 178.190 -0.090 RESID 54 (I): CA 62.200 62.200 63.904 -1.704 RESID 54 (I): CB 35.900 35.900 36.896 -0.996 RESID 54 (I): H 7.020 7.020 7.983 -0.963 RESID 55 (V): N 121.600 121.600 121.224 0.376 RESID 55 (V): HA 3.880 3.880 3.721 0.159 RESID 55 (V): C 178.300 178.300 178.370 -0.070 RESID 55 (V): CA 65.700 65.700 66.839 -1.139 RESID 55 (V): CB 31.500 31.500 31.547 -0.047 RESID 55 (V): H 8.540 8.540 8.325 0.215 RESID 56 (M): N 116.300 116.300 118.037 -1.737 RESID 56 (M): HA 3.920 3.920 3.989 -0.069 RESID 56 (M): C 179.200 179.200 178.658 0.542 RESID 56 (M): CA 58.400 58.400 57.733 0.667 RESID 56 (M): CB 31.800 31.800 31.221 0.579 RESID 56 (M): H 7.860 7.860 8.111 -0.251 RESID 57 (Q): N 119.900 119.900 117.158 2.742 RESID 57 (Q): HA 3.910 3.910 4.073 -0.163 RESID 57 (Q): C 178.300 178.300 177.955 0.345 RESID 57 (Q): CA 59.000 59.000 57.541 1.459 RESID 57 (Q): CB 28.400 28.400 28.160 0.240 RESID 57 (Q): H 7.610 7.610 8.175 -0.565 RESID 58 (R): N 121.500 121.500 118.158 3.342 RESID 58 (R): HA 3.900 3.900 4.459 -0.559 RESID 58 (R): C 179.300 179.300 177.443 1.857 RESID 58 (R): CA 60.100 60.100 56.153 3.947 RESID 58 (R): CB 29.500 29.500 30.331 -0.831 RESID 58 (R): H 8.480 8.480 7.920 0.560 RESID 59 (R): N 119.000 119.000 119.942 -0.942 RESID 59 (R): HA 3.330 3.330 2.650 0.680 RESID 59 (R): C 179.800 179.800 178.400 1.400 RESID 59 (R): CA 59.100 59.100 58.081 1.019 RESID 59 (R): CB 29.500 29.500 29.507 -0.007 RESID 59 (R): H 8.650 8.650 7.903 0.747 RESID 60 (K): N 120.000 120.000 119.042 0.958 RESID 60 (K): HA 3.870 3.870 4.028 -0.158 RESID 60 (K): C 178.000 178.000 177.918 0.082 RESID 60 (K): CA 58.900 58.900 58.868 0.032 RESID 60 (K): CB 31.800 31.800 31.566 0.234 RESID 60 (K): H 7.700 7.700 7.725 -0.025 RESID 61 (N): N 114.100 114.100 115.184 -1.084 RESID 61 (N): HA 4.680 4.680 4.781 -0.101 RESID 61 (N): C 175.100 175.100 175.355 -0.255 RESID 61 (N): CA 53.100 53.100 53.266 -0.166 RESID 61 (N): CB 39.100 39.100 39.219 -0.119 RESID 61 (N): H 7.730 7.730 7.880 -0.150 RESID 62 (G): N 110.900 110.900 108.146 2.754 RESID 62 (G): C 174.000 174.000 174.853 -0.853 RESID 62 (G): CA 46.600 46.600 46.705 -0.105 RESID 62 (G): H 7.850 7.850 7.925 -0.075 RESID 63 (V): N 124.100 124.100 117.936 6.164 RESID 63 (V): HA 3.760 3.760 4.189 -0.429 RESID 63 (V): C 172.600 172.600 175.485 -2.885 RESID 63 (V): CA 62.400 62.400 62.923 -0.523 RESID 63 (V): CB 32.100 32.100 33.123 -1.024 RESID 63 (V): H 8.540 8.540 8.356 0.184 RESID 64 (K): N 122.100 122.100 120.493 1.607 RESID 64 (K): HA 3.990 3.990 4.759 -0.769 RESID 64 (K): C 175.600 175.600 173.823 1.777 RESID 64 (K): CA 52.700 52.700 53.164 -0.464 RESID 64 (K): CB 33.100 33.100 33.001 0.099 RESID 64 (K): H 7.670 7.670 7.930 -0.260 RESID 65 (P): HA 4.140 4.140 4.128 0.012 RESID 65 (P): CA 61.300 61.300 62.976 -1.676 RESID 65 (P): CB 32.700 32.700 31.679 1.021 RESID 66 (F): N 123.500 123.500 123.410 0.090 RESID 66 (F): HA 4.580 4.580 4.330 0.250 RESID 66 (F): C 176.100 176.100 176.821 -0.721 RESID 66 (F): CA 59.000 59.000 57.780 1.220 RESID 66 (F): CB 37.000 37.000 38.511 -1.511 RESID 66 (F): H 8.160 8.160 7.736 0.424 RESID 67 (M): N 114.700 114.700 120.609 -5.909 RESID 67 (M): HA 5.110 5.110 4.483 0.627 RESID 67 (M): C 173.300 173.300 174.660 -1.360 RESID 67 (M): CA 50.300 50.300 53.469 -3.169 RESID 67 (M): CB 29.900 29.900 31.285 -1.385 RESID 67 (M): H 7.830 7.830 7.954 -0.124 RESID 68 (P): HA 4.250 4.250 4.561 -0.311 RESID 68 (P): CA 61.900 61.900 62.540 -0.640 RESID 68 (P): CB 30.800 30.800 32.292 -1.492 RESID 69 (T): N 111.100 111.100 112.146 -1.046 RESID 69 (T): HA 4.030 4.030 4.315 -0.285 RESID 69 (T): C 175.000 175.000 176.256 -1.256 RESID 69 (T): CA 61.100 61.100 60.280 0.820 RESID 69 (T): CB 70.400 70.400 70.058 0.342 RESID 69 (T): H 8.260 8.260 8.059 0.201 RESID 70 (A): N 123.100 123.100 123.703 -0.603 RESID 70 (A): HA 3.520 3.520 3.968 -0.448 RESID 70 (A): C 179.900 179.900 179.424 0.476 RESID 70 (A): CA 56.300 56.300 55.228 1.072 RESID 70 (A): CB 17.400 17.400 18.271 -0.871 RESID 70 (A): H 8.900 8.900 8.726 0.174 RESID 71 (A): N 118.600 118.600 119.773 -1.173 RESID 71 (A): HA 4.060 4.060 4.145 -0.085 RESID 71 (A): C 180.800 180.800 179.856 0.944 RESID 71 (A): CA 54.500 54.500 54.565 -0.065 RESID 71 (A): CB 17.700 17.700 18.242 -0.542 RESID 71 (A): H 8.510 8.510 8.339 0.171 RESID 72 (E): N 118.700 118.700 119.361 -0.661 RESID 72 (E): HA 4.020 4.020 4.061 -0.041 RESID 72 (E): C 179.700 179.700 179.288 0.412 RESID 72 (E): CA 58.700 58.700 59.501 -0.801 RESID 72 (E): CB 30.100 30.100 29.460 0.640 RESID 72 (E): H 7.180 7.180 7.748 -0.568 RESID 73 (R): N 119.100 119.100 119.329 -0.229 RESID 73 (R): HA 4.020 4.020 4.250 -0.230 RESID 73 (R): C 178.200 178.200 178.763 -0.563 RESID 73 (R): CA 61.000 61.000 59.681 1.319 RESID 73 (R): CB 28.200 28.200 29.981 -1.781 RESID 73 (R): H 8.850 8.850 8.686 0.164 RESID 74 (D): N 117.900 117.900 119.654 -1.754 RESID 74 (D): HA 4.430 4.430 4.437 -0.007 RESID 74 (D): C 178.900 178.900 178.127 0.773 RESID 74 (D): CA 57.400 57.400 57.593 -0.193 RESID 74 (D): CB 40.200 40.200 40.796 -0.596 RESID 74 (D): H 7.700 7.700 8.213 -0.513 RESID 75 (E): N 119.300 119.300 119.145 0.155 RESID 75 (E): HA 4.020 4.020 4.142 -0.122 RESID 75 (E): C 179.400 179.400 179.413 -0.013 RESID 75 (E): CA 58.500 58.500 58.859 -0.359 RESID 75 (E): CB 29.000 29.000 29.394 -0.394 RESID 75 (E): H 7.200 7.200 8.167 -0.967 RESID 76 (I): N 122.800 122.800 121.369 1.431 RESID 76 (I): HA 3.750 3.750 3.883 -0.133 RESID 76 (I): C 178.800 178.800 177.958 0.842 RESID 76 (I): CA 65.200 65.200 65.254 -0.054 RESID 76 (I): CB 38.800 38.800 38.383 0.417 RESID 76 (I): H 8.360 8.360 8.469 -0.109 RESID 77 (L): N 118.200 118.200 121.424 -3.224 RESID 77 (L): HA 4.000 4.000 3.994 0.006 RESID 77 (L): C 180.100 180.100 179.519 0.581 RESID 77 (L): CA 57.600 57.600 58.270 -0.670 RESID 77 (L): CB 41.400 41.400 41.540 -0.140 RESID 77 (L): H 8.590 8.590 8.623 -0.033 RESID 78 (R): N 119.400 119.400 119.120 0.280 RESID 78 (R): HA 3.970 3.970 4.038 -0.068 RESID 78 (R): C 178.700 178.700 178.379 0.321 RESID 78 (R): CA 58.800 58.800 59.209 -0.409 RESID 78 (R): CB 29.900 29.900 29.992 -0.092 RESID 78 (R): H 7.910 7.910 8.554 -0.644 RESID 79 (A): N 120.100 120.100 121.572 -1.472 RESID 79 (A): HA 4.100 4.100 4.200 -0.100 RESID 79 (A): C 179.400 179.400 179.046 0.354 RESID 79 (A): CA 53.600 53.600 54.340 -0.740 RESID 79 (A): CB 18.200 18.200 18.737 -0.537 RESID 79 (A): H 7.660 7.660 7.652 0.008 RESID 80 (V): N 115.400 115.400 117.238 -1.838 RESID 80 (V): HA 3.900 3.900 3.826 0.074 RESID 80 (V): C 177.100 177.100 177.379 -0.279 RESID 80 (V): CA 63.700 63.700 64.845 -1.145 RESID 80 (V): CB 31.500 31.500 32.085 -0.585 RESID 80 (V): H 7.490 7.490 8.159 -0.669 RESID 81 (G): N 107.500 107.500 106.737 0.763 RESID 81 (G): C 173.300 173.300 173.956 -0.656 RESID 81 (G): CA 45.300 45.300 45.476 -0.176 RESID 81 (G): H 7.450 7.450 8.260 -0.810 RESID 82 (N): N 120.400 120.400 116.626 3.774 RESID 82 (N): HA 4.390 4.390 4.767 -0.377 RESID 82 (N): C 174.300 174.300 172.923 1.377 RESID 82 (N): CA 52.100 52.100 51.995 0.105 RESID 82 (N): CB 39.000 39.000 40.038 -1.038 RESID 82 (N): H 7.860 7.860 7.496 0.364 RESID 83 (M): N 121.800 121.800 120.315 1.485 RESID 83 (M): HA 4.340 4.340 4.361 -0.021 RESID 83 (M): C 176.500 176.500 175.148 1.352 RESID 83 (M): CA 52.500 52.500 52.301 0.199 RESID 83 (M): CB 30.900 30.900 32.999 -2.099 RESID 83 (M): H 8.370 8.370 8.246 0.124 RESID 84 (P): HA 4.150 4.150 3.982 0.168 RESID 84 (P): CA 62.800 62.800 63.157 -0.357 RESID 84 (P): CB 31.000 31.000 30.515 0.485 N HA C CA CB H RESID 16 (C): -3.244 0.910 -0.357 -4.849 17.474 0.018 RESID 17 (L): -2.071 -0.216 0.132 0.186 0.268 -0.942 RESID 18 (S): 0.019 -0.190 1.227 -0.110 -0.964 0.385 RESID 19 (E): 1.215 -0.254 1.945 1.657 -0.844 0.918 RESID 20 (S): 1.844 -0.581 0.899 -1.688 -1.042 0.420 RESID 21 (D): -0.274 -0.171 0.962 -0.610 -1.347 0.629 RESID 22 (A): -0.234 -0.199 0.500 -0.671 -0.385 0.187 RESID 23 (S): 1.241 0.323 ----- 0.309 -0.388 -0.767 RESID 24 (T): ----- -0.216 ----- -0.391 -0.401 ----- RESID 25 (R): -0.191 0.022 -0.664 0.448 0.243 -0.142 RESID 26 (C): -3.370 -0.224 0.712 -1.848 13.069 -0.645 RESID 27 (L): 0.817 -0.307 -0.470 -0.067 0.542 -0.502 RESID 28 (D): 0.311 -0.261 -0.088 -0.514 -0.234 -0.292 RESID 29 (E): -2.655 -0.060 -1.049 -1.671 0.475 -0.221 RESID 30 (N): 0.933 0.046 0.566 0.336 0.706 -0.580 RESID 31 (N): 1.168 -0.258 0.000 0.507 0.303 0.349 RESID 32 (Y): -5.926 -0.756 -0.097 0.015 -2.615 0.412 RESID 33 (D): -6.407 -0.300 -0.295 -0.012 0.489 -1.230 RESID 34 (R): 2.456 -0.492 1.701 1.285 -0.623 -0.241 RESID 35 (E): 1.436 -0.129 0.441 -0.091 -1.325 0.145 RESID 36 (R): -0.711 -0.066 -0.218 -2.007 -1.553 -0.040 RESID 37 (C): -3.732 0.131 0.341 -3.870 15.963 -0.772 RESID 38 (S): 1.929 -0.107 ----- 1.203 ----- -0.371 RESID 39 (T): ----- -0.138 ----- -0.013 -0.685 ----- RESID 40 (Y): -0.852 -0.410 1.634 0.687 -0.253 -0.666 RESID 41 (F): -0.142 0.189 1.410 1.157 -0.960 -0.147 RESID 42 (L): -0.391 0.286 -0.130 -0.823 -0.308 -0.257 RESID 43 (R): 0.293 0.178 -0.308 1.159 -0.874 -0.456 RESID 44 (Y): -3.767 -0.225 1.332 1.203 -0.886 -0.551 RESID 46 (N): -0.928 -0.189 0.145 -0.798 -0.650 0.271 RESID 47 (C): 8.639 -1.667 -1.049 -1.103 16.383 0.469 RESID 48 (R): 1.194 -0.700 1.369 -0.413 -1.519 0.374 RESID 49 (R): -2.167 -0.170 0.145 -0.347 -0.226 -0.324 RESID 50 (F): 1.222 -0.178 1.444 -0.308 -0.468 -0.561 RESID 51 (W): 1.498 0.019 -0.250 -0.330 -0.665 -0.000 RESID 52 (N): 0.171 0.004 0.008 -0.325 -0.232 -0.275 RESID 53 (S): -0.987 -0.320 -0.014 0.137 -1.558 -0.342 RESID 54 (I): 2.659 0.045 -0.090 -1.704 -0.996 -0.963 RESID 55 (V): 0.376 0.159 -0.070 -1.139 -0.047 0.215 RESID 56 (M): -1.737 -0.069 0.542 0.667 0.579 -0.251 RESID 57 (Q): 2.742 -0.163 0.345 1.459 0.240 -0.565 RESID 58 (R): 3.342 -0.559 1.857 3.947 -0.831 0.560 RESID 59 (R): -0.942 0.680 1.400 1.019 -0.007 0.747 RESID 60 (K): 0.958 -0.158 0.082 0.032 0.234 -0.025 RESID 61 (N): -1.084 -0.101 -0.255 -0.166 -0.119 -0.150 RESID 62 (G): 2.754 ----- -0.853 -0.105 ----- -0.075 RESID 63 (V): 6.164 -0.429 -2.885 -0.523 -1.024 0.184 RESID 64 (K): 1.607 -0.769 1.777 -0.464 0.099 -0.260 RESID 65 (P): ----- 0.012 ----- -1.676 1.021 ----- RESID 66 (F): 0.090 0.250 -0.721 1.220 -1.511 0.424 RESID 67 (M): -5.909 0.627 -1.360 -3.169 -1.385 -0.124 RESID 68 (P): ----- -0.311 ----- -0.640 -1.492 ----- RESID 69 (T): -1.046 -0.285 -1.256 0.820 0.342 0.201 RESID 70 (A): -0.603 -0.448 0.476 1.072 -0.871 0.174 RESID 71 (A): -1.173 -0.085 0.944 -0.065 -0.542 0.171 RESID 72 (E): -0.661 -0.041 0.412 -0.801 0.640 -0.568 RESID 73 (R): -0.229 -0.230 -0.563 1.319 -1.781 0.164 RESID 74 (D): -1.754 -0.007 0.773 -0.193 -0.596 -0.513 RESID 75 (E): 0.155 -0.122 -0.013 -0.359 -0.394 -0.967 RESID 76 (I): 1.431 -0.133 0.842 -0.054 0.417 -0.109 RESID 77 (L): -3.224 0.006 0.581 -0.670 -0.140 -0.033 RESID 78 (R): 0.280 -0.068 0.321 -0.409 -0.092 -0.644 RESID 79 (A): -1.472 -0.100 0.354 -0.740 -0.537 0.008 RESID 80 (V): -1.838 0.074 -0.279 -1.145 -0.585 -0.669 RESID 81 (G): 0.763 ----- -0.656 -0.176 ----- -0.810 RESID 82 (N): 3.774 -0.377 1.377 0.105 -1.038 0.364 RESID 83 (M): 1.485 -0.021 1.352 0.199 -2.099 0.124 RESID 84 (P): ----- 0.168 ----- -0.357 0.485 ----- DATA CS_STAT_INFO N RMS: 2.530 ppm Count: 63 Average Difference: 0.075 +/- 2.549 ppm DATA CS_STAT_INFO HA RMS: 0.375 ppm Count: 71 Average Difference: 0.114 +/- 0.359 ppm DATA CS_STAT_INFO C RMS: 0.948 ppm Count: 61 Average Difference: -0.268 +/- 0.917 ppm DATA CS_STAT_INFO CA RMS: 1.281 ppm Count: 69 Average Difference: 0.212 +/- 1.273 ppm DATA CS_STAT_INFO CB RMS: 3.986 ppm Count: 66 Average Difference: -0.497 +/- 3.985 ppm DATA CS_STAT_INFO HN RMS: 0.485 ppm Count: 63 Average Difference: 0.145 +/- 0.467 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 15 (P): HA 4.250 4.250 4.075 0.175 RESID 15 (P): CA 63.100 63.100 62.280 0.820 RESID 15 (P): CB 32.100 32.100 32.651 -0.551 RESID 16 (C): N 118.700 118.700 120.042 -1.342 RESID 16 (C): HA 5.510 5.510 4.558 0.953 RESID 16 (C): C 175.400 175.400 175.621 -0.221 RESID 16 (C): CA 53.700 53.700 58.319 -4.619 RESID 16 (C): CB 43.400 43.400 26.906 16.494 RESID 16 (C): H 7.980 7.980 8.185 -0.205 RESID 17 (L): N 122.400 122.400 125.419 -3.019 RESID 17 (L): HA 3.970 3.970 4.138 -0.168 RESID 17 (L): C 178.700 178.700 178.696 0.004 RESID 17 (L): CA 58.000 58.000 57.829 0.171 RESID 17 (L): CB 41.900 41.900 41.819 0.081 RESID 17 (L): H 7.420 7.420 8.696 -1.276 RESID 18 (S): N 114.700 114.700 115.102 -0.402 RESID 18 (S): HA 4.120 4.120 4.237 -0.117 RESID 18 (S): C 177.700 177.700 176.755 0.945 RESID 18 (S): CA 62.000 62.000 61.730 0.270 RESID 18 (S): CB 62.000 62.000 62.921 -0.921 RESID 18 (S): H 8.810 8.810 8.422 0.388 RESID 19 (E): N 123.500 123.500 121.832 1.668 RESID 19 (E): HA 3.990 3.990 4.241 -0.251 RESID 19 (E): C 180.300 180.300 178.532 1.768 RESID 19 (E): CA 60.800 60.800 59.019 1.781 RESID 19 (E): CB 28.100 28.100 29.228 -1.128 RESID 19 (E): H 9.690 9.690 8.356 1.334 RESID 20 (S): N 118.100 118.100 115.725 2.375 RESID 20 (S): HA 3.670 3.670 4.062 -0.392 RESID 20 (S): C 177.600 177.600 176.684 0.916 RESID 20 (S): CA 60.900 60.900 61.412 -0.512 RESID 20 (S): CB 61.900 61.900 62.948 -1.048 RESID 20 (S): H 8.590 8.590 8.230 0.360 RESID 21 (D): N 122.700 122.700 122.413 0.287 RESID 21 (D): HA 4.180 4.180 4.425 -0.245 RESID 21 (D): C 178.600 178.600 177.810 0.790 RESID 21 (D): CA 56.800 56.800 57.153 -0.353 RESID 21 (D): CB 39.500 39.500 40.856 -1.356 RESID 21 (D): H 8.630 8.630 8.199 0.431 RESID 22 (A): N 121.100 121.100 121.824 -0.724 RESID 22 (A): HA 3.850 3.850 4.081 -0.231 RESID 22 (A): C 180.100 180.100 179.576 0.524 RESID 22 (A): CA 54.500 54.500 55.274 -0.774 RESID 22 (A): CB 18.000 18.000 18.473 -0.473 RESID 22 (A): H 8.060 8.060 8.475 -0.415 RESID 23 (S): N 115.000 115.000 113.807 1.193 RESID 23 (S): HA 3.620 3.620 3.392 0.228 RESID 23 (S): CA 62.000 62.000 61.554 0.446 RESID 23 (S): CB 61.800 61.800 61.726 0.074 RESID 23 (S): H 7.440 7.440 8.085 -0.645 RESID 24 (T): HA 3.630 3.630 4.005 -0.375 RESID 24 (T): CA 66.300 66.300 66.816 -0.515 RESID 24 (T): CB 67.900 67.900 68.390 -0.490 RESID 25 (R): N 121.200 121.200 120.854 0.346 RESID 25 (R): HA 3.990 3.990 4.155 -0.165 RESID 25 (R): C 177.600 177.600 178.480 -0.880 RESID 25 (R): CA 58.900 58.900 59.488 -0.588 RESID 25 (R): CB 29.000 29.000 29.936 -0.936 RESID 25 (R): H 8.080 8.080 8.334 -0.254 RESID 26 (C): N 116.700 116.700 120.949 -4.249 RESID 26 (C): HA 3.890 3.890 4.124 -0.234 RESID 26 (C): C 177.700 177.700 176.778 0.922 RESID 26 (C): CA 60.400 60.400 62.423 -2.023 RESID 26 (C): CB 38.700 38.700 25.669 13.031 RESID 26 (C): H 7.390 7.390 8.198 -0.808 RESID 27 (L): N 121.800 121.800 120.965 0.835 RESID 27 (L): HA 3.470 3.470 3.937 -0.467 RESID 27 (L): C 178.500 178.500 179.119 -0.619 RESID 27 (L): CA 57.800 57.800 58.277 -0.477 RESID 27 (L): CB 41.200 41.200 41.178 0.022 RESID 27 (L): H 7.630 7.630 8.350 -0.720 RESID 28 (D): N 118.800 118.800 118.595 0.205 RESID 28 (D): HA 4.060 4.060 4.399 -0.339 RESID 28 (D): C 178.800 178.800 178.664 0.136 RESID 28 (D): CA 56.700 56.700 57.109 -0.409 RESID 28 (D): CB 40.700 40.700 40.974 -0.274 RESID 28 (D): H 7.990 7.990 8.161 -0.171 RESID 29 (E): N 116.600 116.600 118.975 -2.375 RESID 29 (E): HA 4.100 4.100 4.222 -0.122 RESID 29 (E): C 176.800 176.800 177.639 -0.839 RESID 29 (E): CA 56.800 56.800 58.199 -1.399 RESID 29 (E): CB 30.600 30.600 30.434 0.166 RESID 29 (E): H 7.770 7.770 8.066 -0.296 RESID 30 (N): N 117.400 117.400 117.167 0.233 RESID 30 (N): HA 4.920 4.920 4.865 0.055 RESID 30 (N): C 174.600 174.600 174.319 0.281 RESID 30 (N): CA 52.900 52.900 52.317 0.583 RESID 30 (N): CB 38.900 38.900 38.422 0.478 RESID 30 (N): H 7.470 7.470 8.097 -0.627 RESID 31 (N): N 117.100 117.100 118.559 -1.459 RESID 31 (N): HA 4.140 4.140 4.443 -0.303 RESID 31 (N): C 174.400 174.400 174.666 -0.266 RESID 31 (N): CA 54.600 54.600 53.804 0.796 RESID 31 (N): CB 37.100 37.100 37.197 -0.097 RESID 31 (N): H 8.440 8.440 8.512 -0.072 RESID 32 (Y): N 110.300 110.300 116.154 -5.854 RESID 32 (Y): HA 3.400 3.400 4.061 -0.661 RESID 32 (Y): C 174.100 174.100 174.425 -0.325 RESID 32 (Y): CA 59.200 59.200 58.596 0.604 RESID 32 (Y): CB 35.000 35.000 37.838 -2.838 RESID 32 (Y): H 8.640 8.640 7.976 0.664 RESID 33 (D): N 118.800 118.800 122.276 -3.476 RESID 33 (D): HA 4.560 4.560 4.530 0.030 RESID 33 (D): C 175.800 175.800 176.269 -0.469 RESID 33 (D): CA 53.200 53.200 53.309 -0.109 RESID 33 (D): CB 40.800 40.800 39.517 1.283 RESID 33 (D): H 7.190 7.190 8.483 -1.293 RESID 34 (R): N 124.700 124.700 121.156 3.544 RESID 34 (R): HA 3.580 3.580 3.848 -0.268 RESID 34 (R): C 178.500 178.500 177.115 1.385 RESID 34 (R): CA 58.900 58.900 58.648 0.252 RESID 34 (R): CB 29.500 29.500 30.102 -0.602 RESID 34 (R): H 8.360 8.360 7.660 0.700 RESID 35 (E): N 118.400 118.400 117.774 0.626 RESID 35 (E): HA 4.050 4.050 4.160 -0.110 RESID 35 (E): C 179.700 179.700 179.659 0.041 RESID 35 (E): CA 58.200 58.200 58.646 -0.446 RESID 35 (E): CB 28.300 28.300 29.617 -1.317 RESID 35 (E): H 8.260 8.260 7.875 0.385 RESID 36 (R): N 119.000 119.000 120.735 -1.735 RESID 36 (R): HA 4.190 4.190 4.230 -0.040 RESID 36 (R): C 177.800 177.800 178.757 -0.957 RESID 36 (R): CA 56.900 56.900 58.233 -1.333 RESID 36 (R): CB 29.400 29.400 30.320 -0.920 RESID 36 (R): H 7.730 7.730 8.227 -0.497 RESID 37 (C): N 114.000 114.000 118.062 -4.062 RESID 37 (C): HA 5.140 5.140 4.966 0.174 RESID 37 (C): C 176.000 176.000 175.474 0.526 RESID 37 (C): CA 53.800 53.800 58.316 -4.516 RESID 37 (C): CB 41.400 41.400 25.106 16.294 RESID 37 (C): H 7.300 7.300 8.200 -0.900 RESID 38 (S): N 119.100 119.100 117.539 1.561 RESID 38 (S): HA 4.190 4.190 4.473 -0.283 RESID 38 (S): CA 62.500 62.500 61.501 0.999 RESID 38 (S): H 7.730 7.730 8.016 -0.286 RESID 39 (T): HA 3.890 3.890 3.976 -0.086 RESID 39 (T): CA 65.700 65.700 66.041 -0.341 RESID 39 (T): CB 67.700 67.700 68.540 -0.840 RESID 40 (Y): N 120.300 120.300 120.728 -0.428 RESID 40 (Y): HA 3.940 3.940 4.080 -0.140 RESID 40 (Y): C 179.700 179.700 177.574 2.126 RESID 40 (Y): CA 61.700 61.700 61.131 0.569 RESID 40 (Y): CB 37.400 37.400 37.563 -0.163 RESID 40 (Y): H 7.190 7.190 7.679 -0.489 RESID 41 (F): N 120.200 120.200 116.737 3.463 RESID 41 (F): HA 4.370 4.370 4.249 0.121 RESID 41 (F): C 178.400 178.400 177.843 0.557 RESID 41 (F): CA 61.800 61.800 61.693 0.107 RESID 41 (F): CB 38.200 38.200 38.445 -0.245 RESID 41 (F): H 7.640 7.640 7.473 0.167 RESID 42 (L): N 121.600 121.600 121.971 -0.371 RESID 42 (L): HA 4.100 4.100 4.067 0.033 RESID 42 (L): C 178.000 178.000 178.209 -0.209 RESID 42 (L): CA 57.600 57.600 58.617 -1.017 RESID 42 (L): CB 41.300 41.300 41.678 -0.378 RESID 42 (L): H 8.320 8.320 8.969 -0.649 RESID 43 (R): N 118.200 118.200 117.353 0.847 RESID 43 (R): HA 4.140 4.140 3.982 0.158 RESID 43 (R): C 178.600 178.600 178.663 -0.063 RESID 43 (R): CA 60.700 60.700 59.521 1.179 RESID 43 (R): CB 29.000 29.000 30.092 -1.092 RESID 43 (R): H 7.700 7.700 8.464 -0.764 RESID 44 (Y): N 117.700 117.700 122.538 -4.838 RESID 44 (Y): HA 3.950 3.950 4.247 -0.297 RESID 44 (Y): C 178.500 178.500 177.115 1.385 RESID 44 (Y): CA 62.200 62.200 60.848 1.352 RESID 44 (Y): CB 37.600 37.600 38.403 -0.803 RESID 44 (Y): H 7.660 7.660 8.374 -0.714 RESID 46 (N): N 117.700 117.700 119.036 -1.336 RESID 46 (N): HA 4.340 4.340 4.664 -0.324 RESID 46 (N): C 177.800 177.800 177.587 0.213 RESID 46 (N): CA 55.100 55.100 55.770 -0.670 RESID 46 (N): CB 37.200 37.200 37.929 -0.730 RESID 46 (N): H 8.640 8.640 8.340 0.300 RESID 47 (C): N 124.800 124.800 120.033 4.767 RESID 47 (C): HA 2.620 2.620 4.109 -1.489 RESID 47 (C): C 175.500 175.500 176.994 -1.494 RESID 47 (C): CA 59.600 59.600 63.152 -3.552 RESID 47 (C): CB 41.800 41.800 25.475 16.325 RESID 47 (C): H 8.280 8.280 8.454 -0.174 RESID 48 (R): N 121.100 121.100 119.400 1.700 RESID 48 (R): HA 3.690 3.690 4.146 -0.456 RESID 48 (R): C 179.600 179.600 178.989 0.611 RESID 48 (R): CA 57.200 57.200 58.725 -1.525 RESID 48 (R): CB 28.200 28.200 29.527 -1.327 RESID 48 (R): H 8.000 8.000 8.094 -0.094 RESID 49 (R): N 118.800 118.800 120.079 -1.279 RESID 49 (R): HA 3.880 3.880 4.059 -0.179 RESID 49 (R): C 178.900 178.900 178.683 0.217 RESID 49 (R): CA 59.400 59.400 59.518 -0.118 RESID 49 (R): CB 29.800 29.800 30.013 -0.213 RESID 49 (R): H 8.150 8.150 8.246 -0.096 RESID 50 (F): N 121.000 121.000 120.526 0.474 RESID 50 (F): HA 3.940 3.940 4.058 -0.118 RESID 50 (F): C 178.300 178.300 177.113 1.187 RESID 50 (F): CA 61.800 61.800 61.777 0.023 RESID 50 (F): CB 38.200 38.200 38.663 -0.463 RESID 50 (F): H 7.890 7.890 8.455 -0.565 RESID 51 (W): N 118.900 118.900 117.879 1.021 RESID 51 (W): HA 4.210 4.210 4.075 0.135 RESID 51 (W): C 178.200 178.200 178.688 -0.488 RESID 51 (W): CA 59.900 59.900 60.273 -0.372 RESID 51 (W): CB 28.800 28.800 29.360 -0.560 RESID 51 (W): H 8.060 8.060 7.804 0.256 RESID 52 (N): N 118.400 118.400 118.266 0.134 RESID 52 (N): HA 4.470 4.470 4.433 0.037 RESID 52 (N): C 178.000 178.000 177.753 0.247 RESID 52 (N): CA 55.900 55.900 56.287 -0.387 RESID 52 (N): CB 37.500 37.500 37.871 -0.371 RESID 52 (N): H 8.550 8.550 8.768 -0.218 RESID 53 (S): N 116.000 116.000 116.561 -0.561 RESID 53 (S): HA 3.800 3.800 4.192 -0.392 RESID 53 (S): C 176.500 176.500 176.532 -0.032 RESID 53 (S): CA 62.100 62.100 61.306 0.794 RESID 53 (S): CB 61.400 61.400 62.901 -1.501 RESID 53 (S): H 7.570 7.570 8.062 -0.492 RESID 54 (I): N 124.700 124.700 122.544 2.156 RESID 54 (I): HA 3.670 3.670 3.634 0.036 RESID 54 (I): C 178.100 178.100 177.885 0.215 RESID 54 (I): CA 62.200 62.200 64.188 -1.988 RESID 54 (I): CB 35.900 35.900 36.683 -0.783 RESID 54 (I): H 7.020 7.020 8.036 -1.016 RESID 55 (V): N 121.600 121.600 121.178 0.422 RESID 55 (V): HA 3.880 3.880 3.930 -0.050 RESID 55 (V): C 178.300 178.300 178.799 -0.499 RESID 55 (V): CA 65.700 65.700 66.522 -0.823 RESID 55 (V): CB 31.500 31.500 31.020 0.480 RESID 55 (V): H 8.540 8.540 8.351 0.189 RESID 56 (M): N 116.300 116.300 118.110 -1.810 RESID 56 (M): HA 3.920 3.920 4.009 -0.089 RESID 56 (M): C 179.200 179.200 178.760 0.440 RESID 56 (M): CA 58.400 58.400 57.890 0.510 RESID 56 (M): CB 31.800 31.800 31.293 0.507 RESID 56 (M): H 7.860 7.860 8.216 -0.356 RESID 57 (Q): N 119.900 119.900 117.166 2.734 RESID 57 (Q): HA 3.910 3.910 4.098 -0.188 RESID 57 (Q): C 178.300 178.300 178.114 0.186 RESID 57 (Q): CA 59.000 59.000 57.619 1.381 RESID 57 (Q): CB 28.400 28.400 27.961 0.439 RESID 57 (Q): H 7.610 7.610 8.071 -0.461 RESID 58 (R): N 121.500 121.500 118.967 2.533 RESID 58 (R): HA 3.900 3.900 4.442 -0.542 RESID 58 (R): C 179.300 179.300 177.931 1.369 RESID 58 (R): CA 60.100 60.100 57.633 2.467 RESID 58 (R): CB 29.500 29.500 31.101 -1.601 RESID 58 (R): H 8.480 8.480 8.027 0.453 RESID 59 (R): N 119.000 119.000 121.175 -2.175 RESID 59 (R): HA 3.330 3.330 2.486 0.844 RESID 59 (R): C 179.800 179.800 177.952 1.848 RESID 59 (R): CA 59.100 59.100 58.434 0.666 RESID 59 (R): CB 29.500 29.500 29.361 0.139 RESID 59 (R): H 8.650 8.650 8.259 0.391 RESID 60 (K): N 120.000 120.000 119.038 0.962 RESID 60 (K): HA 3.870 3.870 3.998 -0.128 RESID 60 (K): C 178.000 178.000 177.878 0.122 RESID 60 (K): CA 58.900 58.900 58.796 0.104 RESID 60 (K): CB 31.800 31.800 31.607 0.193 RESID 60 (K): H 7.700 7.700 7.786 -0.086 RESID 61 (N): N 114.100 114.100 115.954 -1.854 RESID 61 (N): HA 4.680 4.680 4.770 -0.090 RESID 61 (N): C 175.100 175.100 176.040 -0.940 RESID 61 (N): CA 53.100 53.100 53.220 -0.120 RESID 61 (N): CB 39.100 39.100 39.202 -0.102 RESID 61 (N): H 7.730 7.730 7.681 0.049 RESID 62 (G): N 110.900 110.900 108.288 2.612 RESID 62 (G): C 174.000 174.000 174.128 -0.128 RESID 62 (G): CA 46.600 46.600 46.611 -0.011 RESID 62 (G): H 7.850 7.850 7.977 -0.127 RESID 63 (V): N 124.100 124.100 116.975 7.125 RESID 63 (V): HA 3.760 3.760 4.208 -0.448 RESID 63 (V): C 172.600 172.600 175.263 -2.663 RESID 63 (V): CA 62.400 62.400 63.173 -0.773 RESID 63 (V): CB 32.100 32.100 33.138 -1.038 RESID 63 (V): H 8.540 8.540 8.479 0.061 RESID 64 (K): N 122.100 122.100 120.850 1.250 RESID 64 (K): HA 3.990 3.990 4.791 -0.801 RESID 64 (K): C 175.600 175.600 174.117 1.483 RESID 64 (K): CA 52.700 52.700 53.051 -0.351 RESID 64 (K): CB 33.100 33.100 32.511 0.589 RESID 64 (K): H 7.670 7.670 8.066 -0.396 RESID 65 (P): HA 4.140 4.140 4.218 -0.078 RESID 65 (P): CA 61.300 61.300 63.117 -1.817 RESID 65 (P): CB 32.700 32.700 31.440 1.260 RESID 66 (F): N 123.500 123.500 123.536 -0.036 RESID 66 (F): HA 4.580 4.580 4.259 0.321 RESID 66 (F): C 176.100 176.100 176.850 -0.750 RESID 66 (F): CA 59.000 59.000 58.933 0.067 RESID 66 (F): CB 37.000 37.000 38.580 -1.580 RESID 66 (F): H 8.160 8.160 7.554 0.606 RESID 67 (M): N 114.700 114.700 118.909 -4.209 RESID 67 (M): HA 5.110 5.110 4.638 0.472 RESID 67 (M): C 173.300 173.300 174.551 -1.251 RESID 67 (M): CA 50.300 50.300 53.315 -3.015 RESID 67 (M): CB 29.900 29.900 31.206 -1.306 RESID 67 (M): H 7.830 7.830 7.996 -0.166 RESID 68 (P): HA 4.250 4.250 4.482 -0.232 RESID 68 (P): CA 61.900 61.900 62.600 -0.700 RESID 68 (P): CB 30.800 30.800 32.615 -1.815 RESID 69 (T): N 111.100 111.100 111.370 -0.270 RESID 69 (T): HA 4.030 4.030 4.436 -0.406 RESID 69 (T): C 175.000 175.000 176.067 -1.067 RESID 69 (T): CA 61.100 61.100 60.294 0.806 RESID 69 (T): CB 70.400 70.400 70.847 -0.447 RESID 69 (T): H 8.260 8.260 8.766 -0.506 RESID 70 (A): N 123.100 123.100 124.644 -1.544 RESID 70 (A): HA 3.520 3.520 3.969 -0.449 RESID 70 (A): C 179.900 179.900 179.777 0.123 RESID 70 (A): CA 56.300 56.300 55.373 0.927 RESID 70 (A): CB 17.400 17.400 17.854 -0.454 RESID 70 (A): H 8.900 8.900 8.706 0.194 RESID 71 (A): N 118.600 118.600 119.965 -1.365 RESID 71 (A): HA 4.060 4.060 4.202 -0.142 RESID 71 (A): C 180.800 180.800 180.044 0.756 RESID 71 (A): CA 54.500 54.500 54.569 -0.069 RESID 71 (A): CB 17.700 17.700 18.249 -0.549 RESID 71 (A): H 8.510 8.510 8.549 -0.039 RESID 72 (E): N 118.700 118.700 120.209 -1.509 RESID 72 (E): HA 4.020 4.020 4.072 -0.052 RESID 72 (E): C 179.700 179.700 179.385 0.315 RESID 72 (E): CA 58.700 58.700 59.277 -0.577 RESID 72 (E): CB 30.100 30.100 29.630 0.470 RESID 72 (E): H 7.180 7.180 7.893 -0.713 RESID 73 (R): N 119.100 119.100 119.120 -0.020 RESID 73 (R): HA 4.020 4.020 4.252 -0.232 RESID 73 (R): C 178.200 178.200 178.778 -0.578 RESID 73 (R): CA 61.000 61.000 59.680 1.320 RESID 73 (R): CB 28.200 28.200 30.014 -1.814 RESID 73 (R): H 8.850 8.850 8.648 0.202 RESID 74 (D): N 117.900 117.900 119.566 -1.666 RESID 74 (D): HA 4.430 4.430 4.445 -0.015 RESID 74 (D): C 178.900 178.900 178.209 0.691 RESID 74 (D): CA 57.400 57.400 57.731 -0.331 RESID 74 (D): CB 40.200 40.200 40.857 -0.657 RESID 74 (D): H 7.700 7.700 8.342 -0.642 RESID 75 (E): N 119.300 119.300 119.284 0.016 RESID 75 (E): HA 4.020 4.020 4.113 -0.093 RESID 75 (E): C 179.400 179.400 179.321 0.079 RESID 75 (E): CA 58.500 58.500 58.917 -0.417 RESID 75 (E): CB 29.000 29.000 29.439 -0.439 RESID 75 (E): H 7.200 7.200 8.109 -0.909 RESID 76 (I): N 122.800 122.800 121.407 1.393 RESID 76 (I): HA 3.750 3.750 3.838 -0.088 RESID 76 (I): C 178.800 178.800 178.107 0.693 RESID 76 (I): CA 65.200 65.200 65.286 -0.086 RESID 76 (I): CB 38.800 38.800 38.294 0.506 RESID 76 (I): H 8.360 8.360 8.492 -0.132 RESID 77 (L): N 118.200 118.200 120.974 -2.774 RESID 77 (L): HA 4.000 4.000 3.942 0.058 RESID 77 (L): C 180.100 180.100 179.440 0.660 RESID 77 (L): CA 57.600 57.600 58.309 -0.709 RESID 77 (L): CB 41.400 41.400 41.564 -0.164 RESID 77 (L): H 8.590 8.590 8.651 -0.061 RESID 78 (R): N 119.400 119.400 118.833 0.567 RESID 78 (R): HA 3.970 3.970 3.989 -0.019 RESID 78 (R): C 178.700 178.700 178.108 0.592 RESID 78 (R): CA 58.800 58.800 58.983 -0.183 RESID 78 (R): CB 29.900 29.900 30.040 -0.140 RESID 78 (R): H 7.910 7.910 8.228 -0.318 RESID 79 (A): N 120.100 120.100 121.525 -1.425 RESID 79 (A): HA 4.100 4.100 4.199 -0.099 RESID 79 (A): C 179.400 179.400 179.034 0.366 RESID 79 (A): CA 53.600 53.600 54.357 -0.757 RESID 79 (A): CB 18.200 18.200 18.767 -0.567 RESID 79 (A): H 7.660 7.660 7.658 0.002 RESID 80 (V): N 115.400 115.400 117.539 -2.139 RESID 80 (V): HA 3.900 3.900 3.920 -0.020 RESID 80 (V): C 177.100 177.100 177.535 -0.435 RESID 80 (V): CA 63.700 63.700 64.638 -0.938 RESID 80 (V): CB 31.500 31.500 32.002 -0.502 RESID 80 (V): H 7.490 7.490 7.993 -0.503 RESID 81 (G): N 107.500 107.500 106.992 0.508 RESID 81 (G): C 173.300 173.300 173.778 -0.478 RESID 81 (G): CA 45.300 45.300 45.505 -0.205 RESID 81 (G): H 7.450 7.450 8.023 -0.573 RESID 82 (N): N 120.400 120.400 116.582 3.818 RESID 82 (N): HA 4.390 4.390 4.733 -0.343 RESID 82 (N): C 174.300 174.300 172.986 1.314 RESID 82 (N): CA 52.100 52.100 51.864 0.236 RESID 82 (N): CB 39.000 39.000 40.556 -1.556 RESID 82 (N): H 7.860 7.860 7.547 0.313 RESID 83 (M): N 121.800 121.800 121.100 0.700 RESID 83 (M): HA 4.340 4.340 4.177 0.163 RESID 83 (M): C 176.500 176.500 175.035 1.465 RESID 83 (M): CA 52.500 52.500 53.726 -1.226 RESID 83 (M): CB 30.900 30.900 32.518 -1.618 RESID 83 (M): H 8.370 8.370 8.337 0.033 RESID 84 (P): HA 4.150 4.150 4.053 0.097 RESID 84 (P): CA 62.800 62.800 63.550 -0.750 RESID 84 (P): CB 31.000 31.000 30.964 0.036 N HA C CA CB H RESID 16 (C): -1.342 0.953 -0.221 -4.619 16.494 -0.205 RESID 17 (L): -3.019 -0.168 0.004 0.171 0.081 -1.276 RESID 18 (S): -0.402 -0.117 0.945 0.270 -0.921 0.388 RESID 19 (E): 1.668 -0.251 1.768 1.781 -1.128 1.334 RESID 20 (S): 2.375 -0.392 0.916 -0.512 -1.048 0.360 RESID 21 (D): 0.287 -0.245 0.790 -0.353 -1.356 0.431 RESID 22 (A): -0.724 -0.231 0.524 -0.774 -0.473 -0.415 RESID 23 (S): 1.193 0.228 ----- 0.446 0.074 -0.645 RESID 24 (T): ----- -0.375 ----- -0.515 -0.490 ----- RESID 25 (R): 0.346 -0.165 -0.880 -0.588 -0.936 -0.254 RESID 26 (C): -4.249 -0.234 0.922 -2.023 13.031 -0.808 RESID 27 (L): 0.835 -0.467 -0.619 -0.477 0.022 -0.720 RESID 28 (D): 0.205 -0.339 0.136 -0.409 -0.274 -0.171 RESID 29 (E): -2.375 -0.122 -0.839 -1.399 0.166 -0.296 RESID 30 (N): 0.233 0.055 0.281 0.583 0.478 -0.627 RESID 31 (N): -1.459 -0.303 -0.266 0.796 -0.097 -0.072 RESID 32 (Y): -5.854 -0.661 -0.325 0.604 -2.838 0.664 RESID 33 (D): -3.476 0.030 -0.469 -0.109 1.283 -1.293 RESID 34 (R): 3.544 -0.268 1.385 0.252 -0.602 0.700 RESID 35 (E): 0.626 -0.110 0.041 -0.446 -1.317 0.385 RESID 36 (R): -1.735 -0.040 -0.957 -1.333 -0.920 -0.497 RESID 37 (C): -4.062 0.174 0.526 -4.516 16.294 -0.900 RESID 38 (S): 1.561 -0.283 ----- 0.999 ----- -0.286 RESID 39 (T): ----- -0.086 ----- -0.341 -0.840 ----- RESID 40 (Y): -0.428 -0.140 2.126 0.569 -0.163 -0.489 RESID 41 (F): 3.463 0.121 0.557 0.107 -0.245 0.167 RESID 42 (L): -0.371 0.033 -0.209 -1.017 -0.378 -0.649 RESID 43 (R): 0.847 0.158 -0.063 1.179 -1.092 -0.764 RESID 44 (Y): -4.838 -0.297 1.385 1.352 -0.803 -0.714 RESID 46 (N): -1.336 -0.324 0.213 -0.670 -0.730 0.300 RESID 47 (C): 4.767 -1.489 -1.494 -3.552 16.325 -0.174 RESID 48 (R): 1.700 -0.456 0.611 -1.525 -1.327 -0.094 RESID 49 (R): -1.279 -0.179 0.217 -0.118 -0.213 -0.096 RESID 50 (F): 0.474 -0.118 1.187 0.023 -0.463 -0.565 RESID 51 (W): 1.021 0.135 -0.488 -0.372 -0.560 0.256 RESID 52 (N): 0.134 0.037 0.247 -0.387 -0.371 -0.218 RESID 53 (S): -0.561 -0.392 -0.032 0.794 -1.501 -0.492 RESID 54 (I): 2.156 0.036 0.215 -1.988 -0.783 -1.016 RESID 55 (V): 0.422 -0.050 -0.499 -0.823 0.480 0.189 RESID 56 (M): -1.810 -0.089 0.440 0.510 0.507 -0.356 RESID 57 (Q): 2.734 -0.188 0.186 1.381 0.439 -0.461 RESID 58 (R): 2.533 -0.542 1.369 2.467 -1.601 0.453 RESID 59 (R): -2.175 0.844 1.848 0.666 0.139 0.391 RESID 60 (K): 0.962 -0.128 0.122 0.104 0.193 -0.086 RESID 61 (N): -1.854 -0.090 -0.940 -0.120 -0.102 0.049 RESID 62 (G): 2.612 ----- -0.128 -0.011 ----- -0.127 RESID 63 (V): 7.125 -0.448 -2.663 -0.773 -1.038 0.061 RESID 64 (K): 1.250 -0.801 1.483 -0.351 0.589 -0.396 RESID 65 (P): ----- -0.078 ----- -1.817 1.260 ----- RESID 66 (F): -0.036 0.321 -0.750 0.067 -1.580 0.606 RESID 67 (M): -4.209 0.472 -1.251 -3.015 -1.306 -0.166 RESID 68 (P): ----- -0.232 ----- -0.700 -1.815 ----- RESID 69 (T): -0.270 -0.406 -1.067 0.806 -0.447 -0.506 RESID 70 (A): -1.544 -0.449 0.123 0.927 -0.454 0.194 RESID 71 (A): -1.365 -0.142 0.756 -0.069 -0.549 -0.039 RESID 72 (E): -1.509 -0.052 0.315 -0.577 0.470 -0.713 RESID 73 (R): -0.020 -0.232 -0.578 1.320 -1.814 0.202 RESID 74 (D): -1.666 -0.015 0.691 -0.331 -0.657 -0.642 RESID 75 (E): 0.016 -0.093 0.079 -0.417 -0.439 -0.909 RESID 76 (I): 1.393 -0.088 0.693 -0.086 0.506 -0.132 RESID 77 (L): -2.774 0.058 0.660 -0.709 -0.164 -0.061 RESID 78 (R): 0.567 -0.019 0.592 -0.183 -0.140 -0.318 RESID 79 (A): -1.425 -0.099 0.366 -0.757 -0.567 0.002 RESID 80 (V): -2.139 -0.020 -0.435 -0.938 -0.502 -0.503 RESID 81 (G): 0.508 ----- -0.478 -0.205 ----- -0.573 RESID 82 (N): 3.818 -0.343 1.314 0.236 -1.556 0.313 RESID 83 (M): 0.700 0.163 1.465 -1.226 -1.618 0.033 RESID 84 (P): ----- 0.097 ----- -0.750 0.036 ----- DATA CS_STAT_INFO N RMS: 2.343 ppm Count: 63 Average Difference: 0.131 +/- 2.358 ppm DATA CS_STAT_INFO HA RMS: 0.355 ppm Count: 71 Average Difference: 0.111 +/- 0.340 ppm DATA CS_STAT_INFO C RMS: 0.904 ppm Count: 61 Average Difference: -0.194 +/- 0.890 ppm DATA CS_STAT_INFO CA RMS: 1.287 ppm Count: 69 Average Difference: 0.329 +/- 1.254 ppm DATA CS_STAT_INFO CB RMS: 3.944 ppm Count: 66 Average Difference: -0.456 +/- 3.948 ppm DATA CS_STAT_INFO HN RMS: 0.534 ppm Count: 63 Average Difference: 0.194 +/- 0.501 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 15 (P): HA 4.250 4.250 4.196 0.054 RESID 15 (P): CA 63.100 63.100 62.416 0.683 RESID 15 (P): CB 32.100 32.100 32.639 -0.539 RESID 16 (C): N 118.700 118.700 122.601 -3.901 RESID 16 (C): HA 5.510 5.510 4.579 0.931 RESID 16 (C): C 175.400 175.400 176.030 -0.630 RESID 16 (C): CA 53.700 53.700 58.662 -4.962 RESID 16 (C): CB 43.400 43.400 25.239 18.161 RESID 16 (C): H 7.980 7.980 8.418 -0.438 RESID 17 (L): N 122.400 122.400 125.658 -3.258 RESID 17 (L): HA 3.970 3.970 4.150 -0.180 RESID 17 (L): C 178.700 178.700 178.716 -0.016 RESID 17 (L): CA 58.000 58.000 57.872 0.128 RESID 17 (L): CB 41.900 41.900 41.529 0.371 RESID 17 (L): H 7.420 7.420 7.890 -0.470 RESID 18 (S): N 114.700 114.700 114.502 0.198 RESID 18 (S): HA 4.120 4.120 4.220 -0.100 RESID 18 (S): C 177.700 177.700 176.638 1.062 RESID 18 (S): CA 62.000 62.000 62.072 -0.072 RESID 18 (S): CB 62.000 62.000 62.864 -0.864 RESID 18 (S): H 8.810 8.810 8.598 0.212 RESID 19 (E): N 123.500 123.500 122.241 1.259 RESID 19 (E): HA 3.990 3.990 4.287 -0.297 RESID 19 (E): C 180.300 180.300 178.802 1.498 RESID 19 (E): CA 60.800 60.800 59.380 1.420 RESID 19 (E): CB 28.100 28.100 29.353 -1.253 RESID 19 (E): H 9.690 9.690 8.769 0.921 RESID 20 (S): N 118.100 118.100 115.655 2.445 RESID 20 (S): HA 3.670 3.670 4.290 -0.620 RESID 20 (S): C 177.600 177.600 176.303 1.297 RESID 20 (S): CA 60.900 60.900 62.831 -1.931 RESID 20 (S): CB 61.900 61.900 62.984 -1.085 RESID 20 (S): H 8.590 8.590 8.364 0.226 RESID 21 (D): N 122.700 122.700 123.341 -0.641 RESID 21 (D): HA 4.180 4.180 4.525 -0.345 RESID 21 (D): C 178.600 178.600 178.462 0.138 RESID 21 (D): CA 56.800 56.800 57.985 -1.185 RESID 21 (D): CB 39.500 39.500 40.830 -1.330 RESID 21 (D): H 8.630 8.630 8.251 0.379 RESID 22 (A): N 121.100 121.100 122.918 -1.818 RESID 22 (A): HA 3.850 3.850 4.236 -0.386 RESID 22 (A): C 180.100 180.100 179.106 0.994 RESID 22 (A): CA 54.500 54.500 55.291 -0.791 RESID 22 (A): CB 18.000 18.000 18.475 -0.475 RESID 22 (A): H 8.060 8.060 8.276 -0.216 RESID 23 (S): N 115.000 115.000 114.428 0.572 RESID 23 (S): HA 3.620 3.620 3.353 0.267 RESID 23 (S): CA 62.000 62.000 61.610 0.390 RESID 23 (S): CB 61.800 61.800 62.854 -1.054 RESID 23 (S): H 7.440 7.440 8.367 -0.927 RESID 24 (T): HA 3.630 3.630 3.679 -0.049 RESID 24 (T): CA 66.300 66.300 66.772 -0.472 RESID 24 (T): CB 67.900 67.900 68.570 -0.670 RESID 25 (R): N 121.200 121.200 121.309 -0.109 RESID 25 (R): HA 3.990 3.990 4.053 -0.063 RESID 25 (R): C 177.600 177.600 178.499 -0.899 RESID 25 (R): CA 58.900 58.900 59.585 -0.685 RESID 25 (R): CB 29.000 29.000 29.928 -0.928 RESID 25 (R): H 8.080 8.080 7.857 0.223 RESID 26 (C): N 116.700 116.700 120.320 -3.620 RESID 26 (C): HA 3.890 3.890 4.090 -0.200 RESID 26 (C): C 177.700 177.700 176.696 1.004 RESID 26 (C): CA 60.400 60.400 62.366 -1.966 RESID 26 (C): CB 38.700 38.700 25.563 13.137 RESID 26 (C): H 7.390 7.390 8.265 -0.875 RESID 27 (L): N 121.800 121.800 120.675 1.125 RESID 27 (L): HA 3.470 3.470 3.815 -0.345 RESID 27 (L): C 178.500 178.500 179.164 -0.664 RESID 27 (L): CA 57.800 57.800 57.035 0.765 RESID 27 (L): CB 41.200 41.200 40.418 0.782 RESID 27 (L): H 7.630 7.630 8.138 -0.508 RESID 28 (D): N 118.800 118.800 118.916 -0.116 RESID 28 (D): HA 4.060 4.060 4.316 -0.256 RESID 28 (D): C 178.800 178.800 178.780 0.020 RESID 28 (D): CA 56.700 56.700 57.181 -0.481 RESID 28 (D): CB 40.700 40.700 40.940 -0.239 RESID 28 (D): H 7.990 7.990 8.216 -0.226 RESID 29 (E): N 116.600 116.600 118.261 -1.661 RESID 29 (E): HA 4.100 4.100 4.178 -0.078 RESID 29 (E): C 176.800 176.800 177.260 -0.460 RESID 29 (E): CA 56.800 56.800 58.002 -1.202 RESID 29 (E): CB 30.600 30.600 30.419 0.181 RESID 29 (E): H 7.770 7.770 7.934 -0.164 RESID 30 (N): N 117.400 117.400 117.596 -0.196 RESID 30 (N): HA 4.920 4.920 4.900 0.020 RESID 30 (N): C 174.600 174.600 174.252 0.348 RESID 30 (N): CA 52.900 52.900 52.344 0.556 RESID 30 (N): CB 38.900 38.900 38.946 -0.046 RESID 30 (N): H 7.470 7.470 8.161 -0.691 RESID 31 (N): N 117.100 117.100 117.337 -0.237 RESID 31 (N): HA 4.140 4.140 4.407 -0.267 RESID 31 (N): C 174.400 174.400 174.532 -0.132 RESID 31 (N): CA 54.600 54.600 54.445 0.155 RESID 31 (N): CB 37.100 37.100 37.356 -0.256 RESID 31 (N): H 8.440 8.440 8.797 -0.357 RESID 32 (Y): N 110.300 110.300 114.417 -4.117 RESID 32 (Y): HA 3.400 3.400 4.084 -0.684 RESID 32 (Y): C 174.100 174.100 174.690 -0.590 RESID 32 (Y): CA 59.200 59.200 59.054 0.145 RESID 32 (Y): CB 35.000 35.000 37.171 -2.171 RESID 32 (Y): H 8.640 8.640 8.452 0.188 RESID 33 (D): N 118.800 118.800 121.527 -2.727 RESID 33 (D): HA 4.560 4.560 4.667 -0.107 RESID 33 (D): C 175.800 175.800 176.333 -0.533 RESID 33 (D): CA 53.200 53.200 53.356 -0.156 RESID 33 (D): CB 40.800 40.800 39.483 1.317 RESID 33 (D): H 7.190 7.190 8.442 -1.252 RESID 34 (R): N 124.700 124.700 122.104 2.596 RESID 34 (R): HA 3.580 3.580 3.914 -0.334 RESID 34 (R): C 178.500 178.500 177.342 1.158 RESID 34 (R): CA 58.900 58.900 58.483 0.417 RESID 34 (R): CB 29.500 29.500 29.820 -0.320 RESID 34 (R): H 8.360 8.360 8.295 0.065 RESID 35 (E): N 118.400 118.400 118.298 0.102 RESID 35 (E): HA 4.050 4.050 4.255 -0.205 RESID 35 (E): C 179.700 179.700 179.607 0.093 RESID 35 (E): CA 58.200 58.200 57.889 0.311 RESID 35 (E): CB 28.300 28.300 29.469 -1.169 RESID 35 (E): H 8.260 8.260 7.876 0.384 RESID 36 (R): N 119.000 119.000 120.938 -1.938 RESID 36 (R): HA 4.190 4.190 4.222 -0.032 RESID 36 (R): C 177.800 177.800 177.636 0.164 RESID 36 (R): CA 56.900 56.900 58.794 -1.894 RESID 36 (R): CB 29.400 29.400 30.670 -1.270 RESID 36 (R): H 7.730 7.730 8.075 -0.345 RESID 37 (C): N 114.000 114.000 118.007 -4.007 RESID 37 (C): HA 5.140 5.140 4.903 0.237 RESID 37 (C): C 176.000 176.000 175.373 0.627 RESID 37 (C): CA 53.800 53.800 57.393 -3.593 RESID 37 (C): CB 41.400 41.400 25.847 15.553 RESID 37 (C): H 7.300 7.300 8.046 -0.746 RESID 38 (S): N 119.100 119.100 117.556 1.544 RESID 38 (S): HA 4.190 4.190 4.352 -0.162 RESID 38 (S): CA 62.500 62.500 61.723 0.777 RESID 38 (S): H 7.730 7.730 7.676 0.054 RESID 39 (T): HA 3.890 3.890 4.148 -0.258 RESID 39 (T): CA 65.700 65.700 65.939 -0.239 RESID 39 (T): CB 67.700 67.700 68.793 -1.093 RESID 40 (Y): N 120.300 120.300 120.723 -0.423 RESID 40 (Y): HA 3.940 3.940 4.333 -0.393 RESID 40 (Y): C 179.700 179.700 177.766 1.934 RESID 40 (Y): CA 61.700 61.700 60.646 1.054 RESID 40 (Y): CB 37.400 37.400 37.823 -0.423 RESID 40 (Y): H 7.190 7.190 7.992 -0.802 RESID 41 (F): N 120.200 120.200 120.279 -0.079 RESID 41 (F): HA 4.370 4.370 4.264 0.106 RESID 41 (F): C 178.400 178.400 177.111 1.289 RESID 41 (F): CA 61.800 61.800 59.925 1.875 RESID 41 (F): CB 38.200 38.200 39.136 -0.936 RESID 41 (F): H 7.640 7.640 7.778 -0.138 RESID 42 (L): N 121.600 121.600 122.089 -0.489 RESID 42 (L): HA 4.100 4.100 3.848 0.252 RESID 42 (L): C 178.000 178.000 178.099 -0.099 RESID 42 (L): CA 57.600 57.600 58.231 -0.631 RESID 42 (L): CB 41.300 41.300 41.602 -0.302 RESID 42 (L): H 8.320 8.320 8.626 -0.306 RESID 43 (R): N 118.200 118.200 118.535 -0.335 RESID 43 (R): HA 4.140 4.140 3.911 0.229 RESID 43 (R): C 178.600 178.600 178.534 0.066 RESID 43 (R): CA 60.700 60.700 59.722 0.978 RESID 43 (R): CB 29.000 29.000 29.956 -0.956 RESID 43 (R): H 7.700 7.700 8.191 -0.491 RESID 44 (Y): N 117.700 117.700 121.923 -4.223 RESID 44 (Y): HA 3.950 3.950 4.182 -0.232 RESID 44 (Y): C 178.500 178.500 177.278 1.222 RESID 44 (Y): CA 62.200 62.200 60.975 1.225 RESID 44 (Y): CB 37.600 37.600 38.391 -0.791 RESID 44 (Y): H 7.660 7.660 8.378 -0.718 RESID 46 (N): N 117.700 117.700 119.118 -1.418 RESID 46 (N): HA 4.340 4.340 4.603 -0.263 RESID 46 (N): C 177.800 177.800 177.555 0.245 RESID 46 (N): CA 55.100 55.100 55.747 -0.647 RESID 46 (N): CB 37.200 37.200 37.947 -0.747 RESID 46 (N): H 8.640 8.640 8.247 0.393 RESID 47 (C): N 124.800 124.800 119.637 5.163 RESID 47 (C): HA 2.620 2.620 4.082 -1.462 RESID 47 (C): C 175.500 175.500 176.871 -1.371 RESID 47 (C): CA 59.600 59.600 62.869 -3.269 RESID 47 (C): CB 41.800 41.800 25.460 16.340 RESID 47 (C): H 8.280 8.280 8.524 -0.244 RESID 48 (R): N 121.100 121.100 119.670 1.430 RESID 48 (R): HA 3.690 3.690 4.024 -0.334 RESID 48 (R): C 179.600 179.600 178.873 0.727 RESID 48 (R): CA 57.200 57.200 59.608 -2.408 RESID 48 (R): CB 28.200 28.200 29.824 -1.624 RESID 48 (R): H 8.000 8.000 7.971 0.029 RESID 49 (R): N 118.800 118.800 120.083 -1.283 RESID 49 (R): HA 3.880 3.880 4.028 -0.148 RESID 49 (R): C 178.900 178.900 178.453 0.447 RESID 49 (R): CA 59.400 59.400 59.495 -0.095 RESID 49 (R): CB 29.800 29.800 30.045 -0.245 RESID 49 (R): H 8.150 8.150 8.012 0.138 RESID 50 (F): N 121.000 121.000 121.396 -0.396 RESID 50 (F): HA 3.940 3.940 4.105 -0.165 RESID 50 (F): C 178.300 178.300 177.019 1.281 RESID 50 (F): CA 61.800 61.800 61.631 0.169 RESID 50 (F): CB 38.200 38.200 38.667 -0.467 RESID 50 (F): H 7.890 7.890 7.998 -0.108 RESID 51 (W): N 118.900 118.900 118.040 0.860 RESID 51 (W): HA 4.210 4.210 4.076 0.134 RESID 51 (W): C 178.200 178.200 178.884 -0.684 RESID 51 (W): CA 59.900 59.900 60.374 -0.474 RESID 51 (W): CB 28.800 28.800 29.280 -0.480 RESID 51 (W): H 8.060 8.060 8.375 -0.315 RESID 52 (N): N 118.400 118.400 118.193 0.207 RESID 52 (N): HA 4.470 4.470 4.406 0.064 RESID 52 (N): C 178.000 178.000 177.562 0.438 RESID 52 (N): CA 55.900 55.900 57.009 -1.109 RESID 52 (N): CB 37.500 37.500 38.246 -0.746 RESID 52 (N): H 8.550 8.550 8.718 -0.168 RESID 53 (S): N 116.000 116.000 117.148 -1.148 RESID 53 (S): HA 3.800 3.800 4.146 -0.346 RESID 53 (S): C 176.500 176.500 176.341 0.159 RESID 53 (S): CA 62.100 62.100 62.049 0.051 RESID 53 (S): CB 61.400 61.400 62.709 -1.309 RESID 53 (S): H 7.570 7.570 8.113 -0.543 RESID 54 (I): N 124.700 124.700 121.867 2.833 RESID 54 (I): HA 3.670 3.670 3.661 0.009 RESID 54 (I): C 178.100 178.100 177.795 0.305 RESID 54 (I): CA 62.200 62.200 63.890 -1.690 RESID 54 (I): CB 35.900 35.900 36.623 -0.723 RESID 54 (I): H 7.020 7.020 7.879 -0.859 RESID 55 (V): N 121.600 121.600 121.075 0.525 RESID 55 (V): HA 3.880 3.880 3.673 0.207 RESID 55 (V): C 178.300 178.300 178.596 -0.296 RESID 55 (V): CA 65.700 65.700 66.759 -1.059 RESID 55 (V): CB 31.500 31.500 31.049 0.451 RESID 55 (V): H 8.540 8.540 8.415 0.125 RESID 56 (M): N 116.300 116.300 118.169 -1.869 RESID 56 (M): HA 3.920 3.920 3.983 -0.063 RESID 56 (M): C 179.200 179.200 178.714 0.486 RESID 56 (M): CA 58.400 58.400 57.796 0.604 RESID 56 (M): CB 31.800 31.800 31.394 0.406 RESID 56 (M): H 7.860 7.860 8.321 -0.461 RESID 57 (Q): N 119.900 119.900 117.087 2.813 RESID 57 (Q): HA 3.910 3.910 4.055 -0.145 RESID 57 (Q): C 178.300 178.300 178.123 0.177 RESID 57 (Q): CA 59.000 59.000 57.355 1.645 RESID 57 (Q): CB 28.400 28.400 27.909 0.491 RESID 57 (Q): H 7.610 7.610 8.250 -0.640 RESID 58 (R): N 121.500 121.500 118.775 2.725 RESID 58 (R): HA 3.900 3.900 4.335 -0.435 RESID 58 (R): C 179.300 179.300 178.494 0.806 RESID 58 (R): CA 60.100 60.100 57.691 2.409 RESID 58 (R): CB 29.500 29.500 30.839 -1.339 RESID 58 (R): H 8.480 8.480 7.988 0.492 RESID 59 (R): N 119.000 119.000 120.921 -1.921 RESID 59 (R): HA 3.330 3.330 3.003 0.327 RESID 59 (R): C 179.800 179.800 178.111 1.689 RESID 59 (R): CA 59.100 59.100 58.406 0.694 RESID 59 (R): CB 29.500 29.500 29.377 0.123 RESID 59 (R): H 8.650 8.650 8.159 0.491 RESID 60 (K): N 120.000 120.000 119.253 0.747 RESID 60 (K): HA 3.870 3.870 4.026 -0.156 RESID 60 (K): C 178.000 178.000 177.851 0.149 RESID 60 (K): CA 58.900 58.900 58.843 0.057 RESID 60 (K): CB 31.800 31.800 31.723 0.077 RESID 60 (K): H 7.700 7.700 7.787 -0.087 RESID 61 (N): N 114.100 114.100 114.498 -0.398 RESID 61 (N): HA 4.680 4.680 4.839 -0.159 RESID 61 (N): C 175.100 175.100 175.289 -0.189 RESID 61 (N): CA 53.100 53.100 53.115 -0.015 RESID 61 (N): CB 39.100 39.100 39.428 -0.328 RESID 61 (N): H 7.730 7.730 7.730 -0.000 RESID 62 (G): N 110.900 110.900 107.697 3.203 RESID 62 (G): C 174.000 174.000 174.595 -0.595 RESID 62 (G): CA 46.600 46.600 46.733 -0.133 RESID 62 (G): H 7.850 7.850 7.856 -0.006 RESID 63 (V): N 124.100 124.100 117.251 6.849 RESID 63 (V): HA 3.760 3.760 4.097 -0.337 RESID 63 (V): C 172.600 172.600 175.327 -2.727 RESID 63 (V): CA 62.400 62.400 63.026 -0.626 RESID 63 (V): CB 32.100 32.100 32.828 -0.728 RESID 63 (V): H 8.540 8.540 8.432 0.108 RESID 64 (K): N 122.100 122.100 119.355 2.745 RESID 64 (K): HA 3.990 3.990 4.667 -0.677 RESID 64 (K): C 175.600 175.600 173.691 1.909 RESID 64 (K): CA 52.700 52.700 52.764 -0.064 RESID 64 (K): CB 33.100 33.100 33.179 -0.079 RESID 64 (K): H 7.670 7.670 7.700 -0.030 RESID 65 (P): HA 4.140 4.140 4.062 0.078 RESID 65 (P): CA 61.300 61.300 62.971 -1.671 RESID 65 (P): CB 32.700 32.700 31.650 1.050 RESID 66 (F): N 123.500 123.500 123.263 0.237 RESID 66 (F): HA 4.580 4.580 4.389 0.191 RESID 66 (F): C 176.100 176.100 176.702 -0.602 RESID 66 (F): CA 59.000 59.000 58.473 0.527 RESID 66 (F): CB 37.000 37.000 39.012 -2.012 RESID 66 (F): H 8.160 8.160 7.698 0.462 RESID 67 (M): N 114.700 114.700 120.287 -5.587 RESID 67 (M): HA 5.110 5.110 4.531 0.579 RESID 67 (M): C 173.300 173.300 174.473 -1.173 RESID 67 (M): CA 50.300 50.300 53.737 -3.437 RESID 67 (M): CB 29.900 29.900 31.484 -1.584 RESID 67 (M): H 7.830 7.830 8.099 -0.269 RESID 68 (P): HA 4.250 4.250 4.628 -0.378 RESID 68 (P): CA 61.900 61.900 62.369 -0.469 RESID 68 (P): CB 30.800 30.800 32.363 -1.563 RESID 69 (T): N 111.100 111.100 113.462 -2.362 RESID 69 (T): HA 4.030 4.030 4.315 -0.285 RESID 69 (T): C 175.000 175.000 176.213 -1.213 RESID 69 (T): CA 61.100 61.100 60.597 0.503 RESID 69 (T): CB 70.400 70.400 70.365 0.035 RESID 69 (T): H 8.260 8.260 8.929 -0.669 RESID 70 (A): N 123.100 123.100 124.547 -1.447 RESID 70 (A): HA 3.520 3.520 3.993 -0.473 RESID 70 (A): C 179.900 179.900 179.834 0.066 RESID 70 (A): CA 56.300 56.300 55.213 1.087 RESID 70 (A): CB 17.400 17.400 17.857 -0.457 RESID 70 (A): H 8.900 8.900 8.691 0.209 RESID 71 (A): N 118.600 118.600 120.387 -1.787 RESID 71 (A): HA 4.060 4.060 4.178 -0.118 RESID 71 (A): C 180.800 180.800 180.003 0.797 RESID 71 (A): CA 54.500 54.500 54.712 -0.212 RESID 71 (A): CB 17.700 17.700 18.264 -0.564 RESID 71 (A): H 8.510 8.510 8.594 -0.084 RESID 72 (E): N 118.700 118.700 119.611 -0.911 RESID 72 (E): HA 4.020 4.020 3.973 0.047 RESID 72 (E): C 179.700 179.700 178.858 0.842 RESID 72 (E): CA 58.700 58.700 59.458 -0.757 RESID 72 (E): CB 30.100 30.100 29.560 0.540 RESID 72 (E): H 7.180 7.180 7.765 -0.585 RESID 73 (R): N 119.100 119.100 119.563 -0.463 RESID 73 (R): HA 4.020 4.020 4.082 -0.062 RESID 73 (R): C 178.200 178.200 178.316 -0.116 RESID 73 (R): CA 61.000 61.000 59.990 1.010 RESID 73 (R): CB 28.200 28.200 30.165 -1.965 RESID 73 (R): H 8.850 8.850 8.670 0.180 RESID 74 (D): N 117.900 117.900 118.492 -0.592 RESID 74 (D): HA 4.430 4.430 4.413 0.017 RESID 74 (D): C 178.900 178.900 178.344 0.556 RESID 74 (D): CA 57.400 57.400 57.929 -0.529 RESID 74 (D): CB 40.200 40.200 40.922 -0.722 RESID 74 (D): H 7.700 7.700 8.216 -0.516 RESID 75 (E): N 119.300 119.300 119.221 0.079 RESID 75 (E): HA 4.020 4.020 4.129 -0.109 RESID 75 (E): C 179.400 179.400 179.328 0.072 RESID 75 (E): CA 58.500 58.500 58.914 -0.414 RESID 75 (E): CB 29.000 29.000 29.503 -0.503 RESID 75 (E): H 7.200 7.200 8.158 -0.958 RESID 76 (I): N 122.800 122.800 121.485 1.315 RESID 76 (I): HA 3.750 3.750 3.845 -0.095 RESID 76 (I): C 178.800 178.800 178.134 0.666 RESID 76 (I): CA 65.200 65.200 65.333 -0.133 RESID 76 (I): CB 38.800 38.800 38.258 0.542 RESID 76 (I): H 8.360 8.360 8.552 -0.192 RESID 77 (L): N 118.200 118.200 121.249 -3.049 RESID 77 (L): HA 4.000 4.000 3.976 0.024 RESID 77 (L): C 180.100 180.100 179.492 0.608 RESID 77 (L): CA 57.600 57.600 58.312 -0.712 RESID 77 (L): CB 41.400 41.400 41.611 -0.211 RESID 77 (L): H 8.590 8.590 8.400 0.190 RESID 78 (R): N 119.400 119.400 118.899 0.501 RESID 78 (R): HA 3.970 3.970 4.014 -0.044 RESID 78 (R): C 178.700 178.700 178.755 -0.055 RESID 78 (R): CA 58.800 58.800 59.259 -0.459 RESID 78 (R): CB 29.900 29.900 30.040 -0.140 RESID 78 (R): H 7.910 7.910 8.287 -0.377 RESID 79 (A): N 120.100 120.100 121.578 -1.478 RESID 79 (A): HA 4.100 4.100 4.205 -0.105 RESID 79 (A): C 179.400 179.400 179.702 -0.302 RESID 79 (A): CA 53.600 53.600 54.406 -0.806 RESID 79 (A): CB 18.200 18.200 18.472 -0.272 RESID 79 (A): H 7.660 7.660 7.697 -0.037 RESID 80 (V): N 115.400 115.400 117.090 -1.690 RESID 80 (V): HA 3.900 3.900 3.700 0.200 RESID 80 (V): C 177.100 177.100 177.334 -0.234 RESID 80 (V): CA 63.700 63.700 64.871 -1.171 RESID 80 (V): CB 31.500 31.500 32.012 -0.512 RESID 80 (V): H 7.490 7.490 7.952 -0.462 RESID 81 (G): N 107.500 107.500 106.485 1.015 RESID 81 (G): C 173.300 173.300 173.892 -0.592 RESID 81 (G): CA 45.300 45.300 45.300 -0.000 RESID 81 (G): H 7.450 7.450 8.149 -0.699 RESID 82 (N): N 120.400 120.400 116.395 4.005 RESID 82 (N): HA 4.390 4.390 4.726 -0.336 RESID 82 (N): C 174.300 174.300 173.105 1.195 RESID 82 (N): CA 52.100 52.100 52.069 0.031 RESID 82 (N): CB 39.000 39.000 40.008 -1.008 RESID 82 (N): H 7.860 7.860 7.489 0.371 RESID 83 (M): N 121.800 121.800 120.649 1.151 RESID 83 (M): HA 4.340 4.340 4.282 0.058 RESID 83 (M): C 176.500 176.500 175.030 1.470 RESID 83 (M): CA 52.500 52.500 54.087 -1.587 RESID 83 (M): CB 30.900 30.900 32.876 -1.976 RESID 83 (M): H 8.370 8.370 8.147 0.223 RESID 84 (P): HA 4.150 4.150 3.995 0.155 RESID 84 (P): CA 62.800 62.800 64.058 -1.258 RESID 84 (P): CB 31.000 31.000 30.434 0.566 N HA C CA CB H RESID 16 (C): -3.901 0.931 -0.630 -4.962 18.161 -0.438 RESID 17 (L): -3.258 -0.180 -0.016 0.128 0.371 -0.470 RESID 18 (S): 0.198 -0.100 1.062 -0.072 -0.864 0.212 RESID 19 (E): 1.259 -0.297 1.498 1.420 -1.253 0.921 RESID 20 (S): 2.445 -0.620 1.297 -1.931 -1.085 0.226 RESID 21 (D): -0.641 -0.345 0.138 -1.185 -1.330 0.379 RESID 22 (A): -1.818 -0.386 0.994 -0.791 -0.475 -0.216 RESID 23 (S): 0.572 0.267 ----- 0.390 -1.054 -0.927 RESID 24 (T): ----- -0.049 ----- -0.472 -0.670 ----- RESID 25 (R): -0.109 -0.063 -0.899 -0.685 -0.928 0.223 RESID 26 (C): -3.620 -0.200 1.004 -1.966 13.137 -0.875 RESID 27 (L): 1.125 -0.345 -0.664 0.765 0.782 -0.508 RESID 28 (D): -0.116 -0.256 0.020 -0.481 -0.239 -0.226 RESID 29 (E): -1.661 -0.078 -0.460 -1.202 0.181 -0.164 RESID 30 (N): -0.196 0.020 0.348 0.556 -0.046 -0.691 RESID 31 (N): -0.237 -0.267 -0.132 0.155 -0.256 -0.357 RESID 32 (Y): -4.117 -0.684 -0.590 0.145 -2.171 0.188 RESID 33 (D): -2.727 -0.107 -0.533 -0.156 1.317 -1.252 RESID 34 (R): 2.596 -0.334 1.158 0.417 -0.320 0.065 RESID 35 (E): 0.102 -0.205 0.093 0.311 -1.169 0.384 RESID 36 (R): -1.938 -0.032 0.164 -1.894 -1.270 -0.345 RESID 37 (C): -4.007 0.237 0.627 -3.593 15.553 -0.746 RESID 38 (S): 1.544 -0.162 ----- 0.777 ----- 0.054 RESID 39 (T): ----- -0.258 ----- -0.239 -1.093 ----- RESID 40 (Y): -0.423 -0.393 1.934 1.054 -0.423 -0.802 RESID 41 (F): -0.079 0.106 1.289 1.875 -0.936 -0.138 RESID 42 (L): -0.489 0.252 -0.099 -0.631 -0.302 -0.306 RESID 43 (R): -0.335 0.229 0.066 0.978 -0.956 -0.491 RESID 44 (Y): -4.223 -0.232 1.222 1.225 -0.791 -0.718 RESID 46 (N): -1.418 -0.263 0.245 -0.647 -0.747 0.393 RESID 47 (C): 5.163 -1.462 -1.371 -3.269 16.340 -0.244 RESID 48 (R): 1.430 -0.334 0.727 -2.408 -1.624 0.029 RESID 49 (R): -1.283 -0.148 0.447 -0.095 -0.245 0.138 RESID 50 (F): -0.396 -0.165 1.281 0.169 -0.467 -0.108 RESID 51 (W): 0.860 0.134 -0.684 -0.474 -0.480 -0.315 RESID 52 (N): 0.207 0.064 0.438 -1.109 -0.746 -0.168 RESID 53 (S): -1.148 -0.346 0.159 0.051 -1.309 -0.543 RESID 54 (I): 2.833 0.009 0.305 -1.690 -0.723 -0.859 RESID 55 (V): 0.525 0.207 -0.296 -1.059 0.451 0.125 RESID 56 (M): -1.869 -0.063 0.486 0.604 0.406 -0.461 RESID 57 (Q): 2.813 -0.145 0.177 1.645 0.491 -0.640 RESID 58 (R): 2.725 -0.435 0.806 2.409 -1.339 0.492 RESID 59 (R): -1.921 0.327 1.689 0.694 0.123 0.491 RESID 60 (K): 0.747 -0.156 0.149 0.057 0.077 -0.087 RESID 61 (N): -0.398 -0.159 -0.189 -0.015 -0.328 -0.000 RESID 62 (G): 3.203 ----- -0.595 -0.133 ----- -0.006 RESID 63 (V): 6.849 -0.337 -2.727 -0.626 -0.728 0.108 RESID 64 (K): 2.745 -0.677 1.909 -0.064 -0.079 -0.030 RESID 65 (P): ----- 0.078 ----- -1.671 1.050 ----- RESID 66 (F): 0.237 0.191 -0.602 0.527 -2.012 0.462 RESID 67 (M): -5.587 0.579 -1.173 -3.437 -1.584 -0.269 RESID 68 (P): ----- -0.378 ----- -0.469 -1.563 ----- RESID 69 (T): -2.362 -0.285 -1.213 0.503 0.035 -0.669 RESID 70 (A): -1.447 -0.473 0.066 1.087 -0.457 0.209 RESID 71 (A): -1.787 -0.118 0.797 -0.212 -0.564 -0.084 RESID 72 (E): -0.911 0.047 0.842 -0.757 0.540 -0.585 RESID 73 (R): -0.463 -0.062 -0.116 1.010 -1.965 0.180 RESID 74 (D): -0.592 0.017 0.556 -0.529 -0.722 -0.516 RESID 75 (E): 0.079 -0.109 0.072 -0.414 -0.503 -0.958 RESID 76 (I): 1.315 -0.095 0.666 -0.133 0.542 -0.192 RESID 77 (L): -3.049 0.024 0.608 -0.712 -0.211 0.190 RESID 78 (R): 0.501 -0.044 -0.055 -0.459 -0.140 -0.377 RESID 79 (A): -1.478 -0.105 -0.302 -0.806 -0.272 -0.037 RESID 80 (V): -1.690 0.200 -0.234 -1.171 -0.512 -0.462 RESID 81 (G): 1.015 ----- -0.592 -0.000 ----- -0.699 RESID 82 (N): 4.005 -0.336 1.195 0.031 -1.008 0.371 RESID 83 (M): 1.151 0.058 1.470 -1.587 -1.976 0.223 RESID 84 (P): ----- 0.155 ----- -1.258 0.566 ----- DATA CS_STAT_INFO N RMS: 2.308 ppm Count: 63 Average Difference: 0.213 +/- 2.316 ppm DATA CS_STAT_INFO HA RMS: 0.336 ppm Count: 71 Average Difference: 0.106 +/- 0.322 ppm DATA CS_STAT_INFO C RMS: 0.893 ppm Count: 61 Average Difference: -0.227 +/- 0.870 ppm DATA CS_STAT_INFO CA RMS: 1.334 ppm Count: 69 Average Difference: 0.374 +/- 1.290 ppm DATA CS_STAT_INFO CB RMS: 4.017 ppm Count: 66 Average Difference: -0.449 +/- 4.022 ppm DATA CS_STAT_INFO HN RMS: 0.473 ppm Count: 63 Average Difference: 0.189 +/- 0.437 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 15 (P): HA 4.250 4.250 4.135 0.115 RESID 15 (P): CA 63.100 63.100 62.167 0.933 RESID 15 (P): CB 32.100 32.100 32.458 -0.358 RESID 16 (C): N 118.700 118.700 119.798 -1.098 RESID 16 (C): HA 5.510 5.510 4.566 0.944 RESID 16 (C): C 175.400 175.400 176.133 -0.733 RESID 16 (C): CA 53.700 53.700 58.866 -5.166 RESID 16 (C): CB 43.400 43.400 25.734 17.666 RESID 16 (C): H 7.980 7.980 7.991 -0.011 RESID 17 (L): N 122.400 122.400 125.092 -2.692 RESID 17 (L): HA 3.970 3.970 4.066 -0.096 RESID 17 (L): C 178.700 178.700 178.360 0.340 RESID 17 (L): CA 58.000 58.000 58.376 -0.376 RESID 17 (L): CB 41.900 41.900 41.779 0.121 RESID 17 (L): H 7.420 7.420 8.218 -0.798 RESID 18 (S): N 114.700 114.700 115.858 -1.158 RESID 18 (S): HA 4.120 4.120 4.133 -0.013 RESID 18 (S): C 177.700 177.700 176.749 0.951 RESID 18 (S): CA 62.000 62.000 61.502 0.498 RESID 18 (S): CB 62.000 62.000 62.636 -0.636 RESID 18 (S): H 8.810 8.810 8.547 0.263 RESID 19 (E): N 123.500 123.500 122.296 1.204 RESID 19 (E): HA 3.990 3.990 4.250 -0.260 RESID 19 (E): C 180.300 180.300 178.784 1.516 RESID 19 (E): CA 60.800 60.800 59.256 1.544 RESID 19 (E): CB 28.100 28.100 28.937 -0.837 RESID 19 (E): H 9.690 9.690 8.258 1.432 RESID 20 (S): N 118.100 118.100 115.704 2.396 RESID 20 (S): HA 3.670 3.670 3.875 -0.205 RESID 20 (S): C 177.600 177.600 175.953 1.647 RESID 20 (S): CA 60.900 60.900 62.133 -1.232 RESID 20 (S): CB 61.900 61.900 62.978 -1.078 RESID 20 (S): H 8.590 8.590 8.246 0.344 RESID 21 (D): N 122.700 122.700 122.024 0.676 RESID 21 (D): HA 4.180 4.180 4.436 -0.256 RESID 21 (D): C 178.600 178.600 177.762 0.838 RESID 21 (D): CA 56.800 56.800 57.020 -0.220 RESID 21 (D): CB 39.500 39.500 41.099 -1.599 RESID 21 (D): H 8.630 8.630 8.208 0.422 RESID 22 (A): N 121.100 121.100 121.902 -0.802 RESID 22 (A): HA 3.850 3.850 3.994 -0.144 RESID 22 (A): C 180.100 180.100 179.109 0.991 RESID 22 (A): CA 54.500 54.500 54.957 -0.457 RESID 22 (A): CB 18.000 18.000 18.246 -0.246 RESID 22 (A): H 8.060 8.060 8.163 -0.103 RESID 23 (S): N 115.000 115.000 113.619 1.381 RESID 23 (S): HA 3.620 3.620 2.965 0.655 RESID 23 (S): CA 62.000 62.000 61.172 0.828 RESID 23 (S): CB 61.800 61.800 62.324 -0.524 RESID 23 (S): H 7.440 7.440 8.054 -0.614 RESID 24 (T): HA 3.630 3.630 3.697 -0.067 RESID 24 (T): CA 66.300 66.300 66.668 -0.368 RESID 24 (T): CB 67.900 67.900 68.238 -0.338 RESID 25 (R): N 121.200 121.200 121.080 0.120 RESID 25 (R): HA 3.990 3.990 4.158 -0.168 RESID 25 (R): C 177.600 177.600 178.422 -0.822 RESID 25 (R): CA 58.900 58.900 57.923 0.977 RESID 25 (R): CB 29.000 29.000 28.671 0.329 RESID 25 (R): H 8.080 8.080 7.971 0.109 RESID 26 (C): N 116.700 116.700 120.793 -4.093 RESID 26 (C): HA 3.890 3.890 4.160 -0.270 RESID 26 (C): C 177.700 177.700 176.821 0.879 RESID 26 (C): CA 60.400 60.400 62.185 -1.785 RESID 26 (C): CB 38.700 38.700 25.716 12.984 RESID 26 (C): H 7.390 7.390 8.048 -0.658 RESID 27 (L): N 121.800 121.800 120.686 1.114 RESID 27 (L): HA 3.470 3.470 3.932 -0.462 RESID 27 (L): C 178.500 178.500 179.143 -0.643 RESID 27 (L): CA 57.800 57.800 56.960 0.840 RESID 27 (L): CB 41.200 41.200 40.327 0.873 RESID 27 (L): H 7.630 7.630 8.415 -0.785 RESID 28 (D): N 118.800 118.800 119.508 -0.708 RESID 28 (D): HA 4.060 4.060 4.282 -0.222 RESID 28 (D): C 178.800 178.800 178.707 0.093 RESID 28 (D): CA 56.700 56.700 57.120 -0.420 RESID 28 (D): CB 40.700 40.700 40.885 -0.185 RESID 28 (D): H 7.990 7.990 8.155 -0.165 RESID 29 (E): N 116.600 116.600 118.340 -1.740 RESID 29 (E): HA 4.100 4.100 4.085 0.015 RESID 29 (E): C 176.800 176.800 177.431 -0.631 RESID 29 (E): CA 56.800 56.800 58.730 -1.930 RESID 29 (E): CB 30.600 30.600 30.303 0.297 RESID 29 (E): H 7.770 7.770 7.944 -0.174 RESID 30 (N): N 117.400 117.400 117.406 -0.006 RESID 30 (N): HA 4.920 4.920 4.926 -0.006 RESID 30 (N): C 174.600 174.600 174.340 0.260 RESID 30 (N): CA 52.900 52.900 51.971 0.930 RESID 30 (N): CB 38.900 38.900 38.489 0.411 RESID 30 (N): H 7.470 7.470 8.221 -0.751 RESID 31 (N): N 117.100 117.100 118.377 -1.277 RESID 31 (N): HA 4.140 4.140 4.401 -0.261 RESID 31 (N): C 174.400 174.400 174.487 -0.087 RESID 31 (N): CA 54.600 54.600 54.472 0.128 RESID 31 (N): CB 37.100 37.100 37.035 0.065 RESID 31 (N): H 8.440 8.440 9.023 -0.583 RESID 32 (Y): N 110.300 110.300 114.300 -4.000 RESID 32 (Y): HA 3.400 3.400 4.122 -0.722 RESID 32 (Y): C 174.100 174.100 174.703 -0.603 RESID 32 (Y): CA 59.200 59.200 59.165 0.035 RESID 32 (Y): CB 35.000 35.000 37.241 -2.241 RESID 32 (Y): H 8.640 8.640 8.538 0.102 RESID 33 (D): N 118.800 118.800 121.626 -2.826 RESID 33 (D): HA 4.560 4.560 4.767 -0.207 RESID 33 (D): C 175.800 175.800 176.376 -0.576 RESID 33 (D): CA 53.200 53.200 53.199 0.001 RESID 33 (D): CB 40.800 40.800 39.493 1.307 RESID 33 (D): H 7.190 7.190 8.461 -1.271 RESID 34 (R): N 124.700 124.700 122.050 2.650 RESID 34 (R): HA 3.580 3.580 4.236 -0.656 RESID 34 (R): C 178.500 178.500 177.937 0.563 RESID 34 (R): CA 58.900 58.900 58.710 0.190 RESID 34 (R): CB 29.500 29.500 29.860 -0.360 RESID 34 (R): H 8.360 8.360 8.406 -0.046 RESID 35 (E): N 118.400 118.400 120.245 -1.845 RESID 35 (E): HA 4.050 4.050 4.289 -0.239 RESID 35 (E): C 179.700 179.700 179.359 0.341 RESID 35 (E): CA 58.200 58.200 58.642 -0.442 RESID 35 (E): CB 28.300 28.300 29.521 -1.222 RESID 35 (E): H 8.260 8.260 8.053 0.207 RESID 36 (R): N 119.000 119.000 120.102 -1.102 RESID 36 (R): HA 4.190 4.190 4.207 -0.017 RESID 36 (R): C 177.800 177.800 178.350 -0.550 RESID 36 (R): CA 56.900 56.900 58.631 -1.731 RESID 36 (R): CB 29.400 29.400 30.500 -1.100 RESID 36 (R): H 7.730 7.730 8.260 -0.530 RESID 37 (C): N 114.000 114.000 118.021 -4.021 RESID 37 (C): HA 5.140 5.140 4.958 0.182 RESID 37 (C): C 176.000 176.000 175.338 0.662 RESID 37 (C): CA 53.800 53.800 57.603 -3.803 RESID 37 (C): CB 41.400 41.400 25.421 15.979 RESID 37 (C): H 7.300 7.300 8.128 -0.828 RESID 38 (S): N 119.100 119.100 117.818 1.282 RESID 38 (S): HA 4.190 4.190 4.678 -0.488 RESID 38 (S): CA 62.500 62.500 61.448 1.052 RESID 38 (S): H 7.730 7.730 7.899 -0.169 RESID 39 (T): HA 3.890 3.890 3.938 -0.048 RESID 39 (T): CA 65.700 65.700 66.077 -0.377 RESID 39 (T): CB 67.700 67.700 68.255 -0.555 RESID 40 (Y): N 120.300 120.300 120.880 -0.580 RESID 40 (Y): HA 3.940 3.940 4.103 -0.163 RESID 40 (Y): C 179.700 179.700 177.967 1.733 RESID 40 (Y): CA 61.700 61.700 61.201 0.499 RESID 40 (Y): CB 37.400 37.400 37.781 -0.381 RESID 40 (Y): H 7.190 7.190 7.711 -0.521 RESID 41 (F): N 120.200 120.200 116.296 3.904 RESID 41 (F): HA 4.370 4.370 4.277 0.093 RESID 41 (F): C 178.400 178.400 177.964 0.436 RESID 41 (F): CA 61.800 61.800 61.423 0.377 RESID 41 (F): CB 38.200 38.200 38.463 -0.263 RESID 41 (F): H 7.640 7.640 7.633 0.007 RESID 42 (L): N 121.600 121.600 122.732 -1.132 RESID 42 (L): HA 4.100 4.100 4.105 -0.005 RESID 42 (L): C 178.000 178.000 178.019 -0.019 RESID 42 (L): CA 57.600 57.600 58.626 -1.026 RESID 42 (L): CB 41.300 41.300 41.608 -0.307 RESID 42 (L): H 8.320 8.320 8.871 -0.551 RESID 43 (R): N 118.200 118.200 118.112 0.088 RESID 43 (R): HA 4.140 4.140 3.945 0.195 RESID 43 (R): C 178.600 178.600 178.872 -0.272 RESID 43 (R): CA 60.700 60.700 59.929 0.771 RESID 43 (R): CB 29.000 29.000 30.048 -1.048 RESID 43 (R): H 7.700 7.700 8.344 -0.644 RESID 44 (Y): N 117.700 117.700 121.473 -3.773 RESID 44 (Y): HA 3.950 3.950 4.242 -0.292 RESID 44 (Y): C 178.500 178.500 177.155 1.345 RESID 44 (Y): CA 62.200 62.200 61.331 0.869 RESID 44 (Y): CB 37.600 37.600 38.599 -0.999 RESID 44 (Y): H 7.660 7.660 8.424 -0.764 RESID 46 (N): N 117.700 117.700 119.069 -1.369 RESID 46 (N): HA 4.340 4.340 4.609 -0.269 RESID 46 (N): C 177.800 177.800 177.713 0.087 RESID 46 (N): CA 55.100 55.100 55.962 -0.862 RESID 46 (N): CB 37.200 37.200 37.886 -0.686 RESID 46 (N): H 8.640 8.640 8.441 0.199 RESID 47 (C): N 124.800 124.800 119.713 5.087 RESID 47 (C): HA 2.620 2.620 4.276 -1.656 RESID 47 (C): C 175.500 175.500 177.106 -1.606 RESID 47 (C): CA 59.600 59.600 62.928 -3.329 RESID 47 (C): CB 41.800 41.800 25.584 16.216 RESID 47 (C): H 8.280 8.280 8.268 0.012 RESID 48 (R): N 121.100 121.100 119.514 1.586 RESID 48 (R): HA 3.690 3.690 4.094 -0.404 RESID 48 (R): C 179.600 179.600 178.683 0.917 RESID 48 (R): CA 57.200 57.200 58.865 -1.665 RESID 48 (R): CB 28.200 28.200 29.238 -1.038 RESID 48 (R): H 8.000 8.000 8.117 -0.117 RESID 49 (R): N 118.800 118.800 119.755 -0.955 RESID 49 (R): HA 3.880 3.880 4.038 -0.158 RESID 49 (R): C 178.900 178.900 178.618 0.282 RESID 49 (R): CA 59.400 59.400 59.877 -0.477 RESID 49 (R): CB 29.800 29.800 30.044 -0.244 RESID 49 (R): H 8.150 8.150 8.233 -0.083 RESID 50 (F): N 121.000 121.000 120.626 0.374 RESID 50 (F): HA 3.940 3.940 4.020 -0.080 RESID 50 (F): C 178.300 178.300 177.202 1.098 RESID 50 (F): CA 61.800 61.800 62.066 -0.266 RESID 50 (F): CB 38.200 38.200 38.766 -0.566 RESID 50 (F): H 7.890 7.890 8.549 -0.659 RESID 51 (W): N 118.900 118.900 117.838 1.062 RESID 51 (W): HA 4.210 4.210 4.264 -0.054 RESID 51 (W): C 178.200 178.200 178.686 -0.486 RESID 51 (W): CA 59.900 59.900 60.368 -0.468 RESID 51 (W): CB 28.800 28.800 29.433 -0.633 RESID 51 (W): H 8.060 8.060 7.946 0.114 RESID 52 (N): N 118.400 118.400 118.459 -0.059 RESID 52 (N): HA 4.470 4.470 4.438 0.032 RESID 52 (N): C 178.000 178.000 177.926 0.074 RESID 52 (N): CA 55.900 55.900 56.416 -0.516 RESID 52 (N): CB 37.500 37.500 37.762 -0.262 RESID 52 (N): H 8.550 8.550 8.886 -0.336 RESID 53 (S): N 116.000 116.000 116.892 -0.892 RESID 53 (S): HA 3.800 3.800 4.191 -0.391 RESID 53 (S): C 176.500 176.500 176.425 0.075 RESID 53 (S): CA 62.100 62.100 61.984 0.116 RESID 53 (S): CB 61.400 61.400 62.885 -1.485 RESID 53 (S): H 7.570 7.570 8.045 -0.475 RESID 54 (I): N 124.700 124.700 122.277 2.423 RESID 54 (I): HA 3.670 3.670 3.613 0.057 RESID 54 (I): C 178.100 178.100 177.789 0.311 RESID 54 (I): CA 62.200 62.200 63.865 -1.665 RESID 54 (I): CB 35.900 35.900 36.813 -0.913 RESID 54 (I): H 7.020 7.020 7.969 -0.949 RESID 55 (V): N 121.600 121.600 120.984 0.616 RESID 55 (V): HA 3.880 3.880 3.754 0.126 RESID 55 (V): C 178.300 178.300 178.565 -0.265 RESID 55 (V): CA 65.700 65.700 66.572 -0.872 RESID 55 (V): CB 31.500 31.500 31.757 -0.257 RESID 55 (V): H 8.540 8.540 8.318 0.222 RESID 56 (M): N 116.300 116.300 117.602 -1.302 RESID 56 (M): HA 3.920 3.920 3.944 -0.024 RESID 56 (M): C 179.200 179.200 178.894 0.306 RESID 56 (M): CA 58.400 58.400 58.048 0.352 RESID 56 (M): CB 31.800 31.800 31.470 0.330 RESID 56 (M): H 7.860 7.860 7.895 -0.035 RESID 57 (Q): N 119.900 119.900 115.652 4.248 RESID 57 (Q): HA 3.910 3.910 4.094 -0.184 RESID 57 (Q): C 178.300 178.300 178.033 0.267 RESID 57 (Q): CA 59.000 59.000 57.314 1.686 RESID 57 (Q): CB 28.400 28.400 28.330 0.070 RESID 57 (Q): H 7.610 7.610 8.244 -0.634 RESID 58 (R): N 121.500 121.500 117.996 3.504 RESID 58 (R): HA 3.900 3.900 4.519 -0.619 RESID 58 (R): C 179.300 179.300 178.348 0.952 RESID 58 (R): CA 60.100 60.100 57.382 2.718 RESID 58 (R): CB 29.500 29.500 30.990 -1.490 RESID 58 (R): H 8.480 8.480 7.947 0.533 RESID 59 (R): N 119.000 119.000 120.669 -1.669 RESID 59 (R): HA 3.330 3.330 3.418 -0.088 RESID 59 (R): C 179.800 179.800 177.902 1.898 RESID 59 (R): CA 59.100 59.100 58.172 0.928 RESID 59 (R): CB 29.500 29.500 29.550 -0.050 RESID 59 (R): H 8.650 8.650 8.092 0.558 RESID 60 (K): N 120.000 120.000 119.452 0.548 RESID 60 (K): HA 3.870 3.870 4.015 -0.145 RESID 60 (K): C 178.000 178.000 177.775 0.225 RESID 60 (K): CA 58.900 58.900 58.790 0.110 RESID 60 (K): CB 31.800 31.800 31.498 0.302 RESID 60 (K): H 7.700 7.700 7.768 -0.068 RESID 61 (N): N 114.100 114.100 116.373 -2.273 RESID 61 (N): HA 4.680 4.680 4.806 -0.126 RESID 61 (N): C 175.100 175.100 175.877 -0.777 RESID 61 (N): CA 53.100 53.100 53.151 -0.051 RESID 61 (N): CB 39.100 39.100 39.190 -0.090 RESID 61 (N): H 7.730 7.730 7.880 -0.150 RESID 62 (G): N 110.900 110.900 108.016 2.884 RESID 62 (G): C 174.000 174.000 174.270 -0.270 RESID 62 (G): CA 46.600 46.600 46.581 0.019 RESID 62 (G): H 7.850 7.850 8.112 -0.262 RESID 63 (V): N 124.100 124.100 117.278 6.822 RESID 63 (V): HA 3.760 3.760 4.256 -0.496 RESID 63 (V): C 172.600 172.600 175.428 -2.828 RESID 63 (V): CA 62.400 62.400 62.957 -0.557 RESID 63 (V): CB 32.100 32.100 33.144 -1.044 RESID 63 (V): H 8.540 8.540 8.444 0.096 RESID 64 (K): N 122.100 122.100 122.718 -0.618 RESID 64 (K): HA 3.990 3.990 4.507 -0.517 RESID 64 (K): C 175.600 175.600 174.500 1.100 RESID 64 (K): CA 52.700 52.700 53.983 -1.283 RESID 64 (K): CB 33.100 33.100 31.398 1.702 RESID 64 (K): H 7.670 7.670 8.166 -0.496 RESID 65 (P): HA 4.140 4.140 4.162 -0.022 RESID 65 (P): CA 61.300 61.300 62.898 -1.598 RESID 65 (P): CB 32.700 32.700 31.703 0.997 RESID 66 (F): N 123.500 123.500 123.291 0.209 RESID 66 (F): HA 4.580 4.580 4.341 0.239 RESID 66 (F): C 176.100 176.100 176.745 -0.645 RESID 66 (F): CA 59.000 59.000 58.140 0.860 RESID 66 (F): CB 37.000 37.000 38.467 -1.467 RESID 66 (F): H 8.160 8.160 7.857 0.303 RESID 67 (M): N 114.700 114.700 120.009 -5.309 RESID 67 (M): HA 5.110 5.110 4.613 0.497 RESID 67 (M): C 173.300 173.300 174.735 -1.435 RESID 67 (M): CA 50.300 50.300 52.669 -2.369 RESID 67 (M): CB 29.900 29.900 31.119 -1.218 RESID 67 (M): H 7.830 7.830 8.021 -0.191 RESID 68 (P): HA 4.250 4.250 4.596 -0.346 RESID 68 (P): CA 61.900 61.900 62.556 -0.656 RESID 68 (P): CB 30.800 30.800 32.673 -1.873 RESID 69 (T): N 111.100 111.100 111.086 0.014 RESID 69 (T): HA 4.030 4.030 4.277 -0.247 RESID 69 (T): C 175.000 175.000 176.070 -1.070 RESID 69 (T): CA 61.100 61.100 61.019 0.081 RESID 69 (T): CB 70.400 70.400 69.844 0.556 RESID 69 (T): H 8.260 8.260 8.014 0.246 RESID 70 (A): N 123.100 123.100 124.313 -1.213 RESID 70 (A): HA 3.520 3.520 4.035 -0.515 RESID 70 (A): C 179.900 179.900 179.697 0.203 RESID 70 (A): CA 56.300 56.300 55.061 1.239 RESID 70 (A): CB 17.400 17.400 18.081 -0.681 RESID 70 (A): H 8.900 8.900 8.653 0.247 RESID 71 (A): N 118.600 118.600 120.676 -2.076 RESID 71 (A): HA 4.060 4.060 4.177 -0.117 RESID 71 (A): C 180.800 180.800 180.092 0.708 RESID 71 (A): CA 54.500 54.500 54.698 -0.198 RESID 71 (A): CB 17.700 17.700 18.242 -0.542 RESID 71 (A): H 8.510 8.510 8.463 0.047 RESID 72 (E): N 118.700 118.700 118.674 0.026 RESID 72 (E): HA 4.020 4.020 4.037 -0.017 RESID 72 (E): C 179.700 179.700 178.848 0.852 RESID 72 (E): CA 58.700 58.700 59.152 -0.452 RESID 72 (E): CB 30.100 30.100 29.516 0.584 RESID 72 (E): H 7.180 7.180 7.893 -0.713 RESID 73 (R): N 119.100 119.100 120.003 -0.903 RESID 73 (R): HA 4.020 4.020 4.151 -0.131 RESID 73 (R): C 178.200 178.200 178.398 -0.198 RESID 73 (R): CA 61.000 61.000 59.752 1.248 RESID 73 (R): CB 28.200 28.200 30.250 -2.050 RESID 73 (R): H 8.850 8.850 8.592 0.258 RESID 74 (D): N 117.900 117.900 118.604 -0.704 RESID 74 (D): HA 4.430 4.430 4.405 0.025 RESID 74 (D): C 178.900 178.900 178.262 0.638 RESID 74 (D): CA 57.400 57.400 57.854 -0.454 RESID 74 (D): CB 40.200 40.200 40.856 -0.656 RESID 74 (D): H 7.700 7.700 8.176 -0.476 RESID 75 (E): N 119.300 119.300 119.323 -0.023 RESID 75 (E): HA 4.020 4.020 4.095 -0.075 RESID 75 (E): C 179.400 179.400 179.297 0.103 RESID 75 (E): CA 58.500 58.500 58.917 -0.417 RESID 75 (E): CB 29.000 29.000 29.397 -0.397 RESID 75 (E): H 7.200 7.200 8.131 -0.931 RESID 76 (I): N 122.800 122.800 121.455 1.345 RESID 76 (I): HA 3.750 3.750 3.803 -0.053 RESID 76 (I): C 178.800 178.800 178.210 0.590 RESID 76 (I): CA 65.200 65.200 65.396 -0.196 RESID 76 (I): CB 38.800 38.800 38.255 0.545 RESID 76 (I): H 8.360 8.360 8.458 -0.098 RESID 77 (L): N 118.200 118.200 120.924 -2.724 RESID 77 (L): HA 4.000 4.000 3.942 0.058 RESID 77 (L): C 180.100 180.100 179.420 0.680 RESID 77 (L): CA 57.600 57.600 58.208 -0.608 RESID 77 (L): CB 41.400 41.400 41.583 -0.183 RESID 77 (L): H 8.590 8.590 8.531 0.059 RESID 78 (R): N 119.400 119.400 119.056 0.344 RESID 78 (R): HA 3.970 3.970 4.016 -0.046 RESID 78 (R): C 178.700 178.700 178.591 0.109 RESID 78 (R): CA 58.800 58.800 59.240 -0.441 RESID 78 (R): CB 29.900 29.900 29.966 -0.066 RESID 78 (R): H 7.910 7.910 8.458 -0.548 RESID 79 (A): N 120.100 120.100 121.698 -1.598 RESID 79 (A): HA 4.100 4.100 4.202 -0.102 RESID 79 (A): C 179.400 179.400 179.002 0.398 RESID 79 (A): CA 53.600 53.600 54.299 -0.699 RESID 79 (A): CB 18.200 18.200 18.677 -0.477 RESID 79 (A): H 7.660 7.660 7.721 -0.061 RESID 80 (V): N 115.400 115.400 118.028 -2.628 RESID 80 (V): HA 3.900 3.900 3.893 0.007 RESID 80 (V): C 177.100 177.100 177.661 -0.561 RESID 80 (V): CA 63.700 63.700 64.985 -1.285 RESID 80 (V): CB 31.500 31.500 32.053 -0.553 RESID 80 (V): H 7.490 7.490 7.934 -0.444 RESID 81 (G): N 107.500 107.500 106.559 0.941 RESID 81 (G): C 173.300 173.300 173.985 -0.685 RESID 81 (G): CA 45.300 45.300 45.380 -0.080 RESID 81 (G): H 7.450 7.450 8.212 -0.762 RESID 82 (N): N 120.400 120.400 117.051 3.349 RESID 82 (N): HA 4.390 4.390 4.776 -0.386 RESID 82 (N): C 174.300 174.300 173.347 0.953 RESID 82 (N): CA 52.100 52.100 52.457 -0.357 RESID 82 (N): CB 39.000 39.000 40.599 -1.599 RESID 82 (N): H 7.860 7.860 7.318 0.542 RESID 83 (M): N 121.800 121.800 121.229 0.571 RESID 83 (M): HA 4.340 4.340 4.279 0.061 RESID 83 (M): C 176.500 176.500 174.793 1.707 RESID 83 (M): CA 52.500 52.500 52.314 0.186 RESID 83 (M): CB 30.900 30.900 33.546 -2.646 RESID 83 (M): H 8.370 8.370 8.365 0.005 RESID 84 (P): HA 4.150 4.150 4.160 -0.010 RESID 84 (P): CA 62.800 62.800 63.361 -0.562 RESID 84 (P): CB 31.000 31.000 30.976 0.024 N HA C CA CB H RESID 16 (C): -1.098 0.944 -0.733 -5.166 17.666 -0.011 RESID 17 (L): -2.692 -0.096 0.340 -0.376 0.121 -0.798 RESID 18 (S): -1.158 -0.013 0.951 0.498 -0.636 0.263 RESID 19 (E): 1.204 -0.260 1.516 1.544 -0.837 1.432 RESID 20 (S): 2.396 -0.205 1.647 -1.232 -1.078 0.344 RESID 21 (D): 0.676 -0.256 0.838 -0.220 -1.599 0.422 RESID 22 (A): -0.802 -0.144 0.991 -0.457 -0.246 -0.103 RESID 23 (S): 1.381 0.655 ----- 0.828 -0.524 -0.614 RESID 24 (T): ----- -0.067 ----- -0.368 -0.338 ----- RESID 25 (R): 0.120 -0.168 -0.822 0.977 0.329 0.109 RESID 26 (C): -4.093 -0.270 0.879 -1.785 12.984 -0.658 RESID 27 (L): 1.114 -0.462 -0.643 0.840 0.873 -0.785 RESID 28 (D): -0.708 -0.222 0.093 -0.420 -0.185 -0.165 RESID 29 (E): -1.740 0.015 -0.631 -1.930 0.297 -0.174 RESID 30 (N): -0.006 -0.006 0.260 0.930 0.411 -0.751 RESID 31 (N): -1.277 -0.261 -0.087 0.128 0.065 -0.583 RESID 32 (Y): -4.000 -0.722 -0.603 0.035 -2.241 0.102 RESID 33 (D): -2.826 -0.207 -0.576 0.001 1.307 -1.271 RESID 34 (R): 2.650 -0.656 0.563 0.190 -0.360 -0.046 RESID 35 (E): -1.845 -0.239 0.341 -0.442 -1.222 0.207 RESID 36 (R): -1.102 -0.017 -0.550 -1.731 -1.100 -0.530 RESID 37 (C): -4.021 0.182 0.662 -3.803 15.979 -0.828 RESID 38 (S): 1.282 -0.488 ----- 1.052 ----- -0.169 RESID 39 (T): ----- -0.048 ----- -0.377 -0.555 ----- RESID 40 (Y): -0.580 -0.163 1.733 0.499 -0.381 -0.521 RESID 41 (F): 3.904 0.093 0.436 0.377 -0.263 0.007 RESID 42 (L): -1.132 -0.005 -0.019 -1.026 -0.307 -0.551 RESID 43 (R): 0.088 0.195 -0.272 0.771 -1.048 -0.644 RESID 44 (Y): -3.773 -0.292 1.345 0.869 -0.999 -0.764 RESID 46 (N): -1.369 -0.269 0.087 -0.862 -0.686 0.199 RESID 47 (C): 5.087 -1.656 -1.606 -3.329 16.216 0.012 RESID 48 (R): 1.586 -0.404 0.917 -1.665 -1.038 -0.117 RESID 49 (R): -0.955 -0.158 0.282 -0.477 -0.244 -0.083 RESID 50 (F): 0.374 -0.080 1.098 -0.266 -0.566 -0.659 RESID 51 (W): 1.062 -0.054 -0.486 -0.468 -0.633 0.114 RESID 52 (N): -0.059 0.032 0.074 -0.516 -0.262 -0.336 RESID 53 (S): -0.892 -0.391 0.075 0.116 -1.485 -0.475 RESID 54 (I): 2.423 0.057 0.311 -1.665 -0.913 -0.949 RESID 55 (V): 0.616 0.126 -0.265 -0.872 -0.257 0.222 RESID 56 (M): -1.302 -0.024 0.306 0.352 0.330 -0.035 RESID 57 (Q): 4.248 -0.184 0.267 1.686 0.070 -0.634 RESID 58 (R): 3.504 -0.619 0.952 2.718 -1.490 0.533 RESID 59 (R): -1.669 -0.088 1.898 0.928 -0.050 0.558 RESID 60 (K): 0.548 -0.145 0.225 0.110 0.302 -0.068 RESID 61 (N): -2.273 -0.126 -0.777 -0.051 -0.090 -0.150 RESID 62 (G): 2.884 ----- -0.270 0.019 ----- -0.262 RESID 63 (V): 6.822 -0.496 -2.828 -0.557 -1.044 0.096 RESID 64 (K): -0.618 -0.517 1.100 -1.283 1.702 -0.496 RESID 65 (P): ----- -0.022 ----- -1.598 0.997 ----- RESID 66 (F): 0.209 0.239 -0.645 0.860 -1.467 0.303 RESID 67 (M): -5.309 0.497 -1.435 -2.369 -1.218 -0.191 RESID 68 (P): ----- -0.346 ----- -0.656 -1.873 ----- RESID 69 (T): 0.014 -0.247 -1.070 0.081 0.556 0.246 RESID 70 (A): -1.213 -0.515 0.203 1.239 -0.681 0.247 RESID 71 (A): -2.076 -0.117 0.708 -0.198 -0.542 0.047 RESID 72 (E): 0.026 -0.017 0.852 -0.452 0.584 -0.713 RESID 73 (R): -0.903 -0.131 -0.198 1.248 -2.050 0.258 RESID 74 (D): -0.704 0.025 0.638 -0.454 -0.656 -0.476 RESID 75 (E): -0.023 -0.075 0.103 -0.417 -0.397 -0.931 RESID 76 (I): 1.345 -0.053 0.590 -0.196 0.545 -0.098 RESID 77 (L): -2.724 0.058 0.680 -0.608 -0.183 0.059 RESID 78 (R): 0.344 -0.046 0.109 -0.441 -0.066 -0.548 RESID 79 (A): -1.598 -0.102 0.398 -0.699 -0.477 -0.061 RESID 80 (V): -2.628 0.007 -0.561 -1.285 -0.553 -0.444 RESID 81 (G): 0.941 ----- -0.685 -0.080 ----- -0.762 RESID 82 (N): 3.349 -0.386 0.953 -0.357 -1.599 0.542 RESID 83 (M): 0.571 0.061 1.707 0.186 -2.646 0.005 RESID 84 (P): ----- -0.010 ----- -0.562 0.024 ----- DATA CS_STAT_INFO N RMS: 2.286 ppm Count: 63 Average Difference: 0.133 +/- 2.301 ppm DATA CS_STAT_INFO HA RMS: 0.356 ppm Count: 71 Average Difference: 0.118 +/- 0.339 ppm DATA CS_STAT_INFO C RMS: 0.889 ppm Count: 61 Average Difference: -0.186 +/- 0.876 ppm DATA CS_STAT_INFO CA RMS: 1.278 ppm Count: 69 Average Difference: 0.315 +/- 1.248 ppm DATA CS_STAT_INFO CB RMS: 3.997 ppm Count: 66 Average Difference: -0.514 +/- 3.994 ppm DATA CS_STAT_INFO HN RMS: 0.506 ppm Count: 63 Average Difference: 0.193 +/- 0.472 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 15 (P): HA 4.250 4.250 4.495 -0.245 RESID 15 (P): CA 63.100 63.100 62.231 0.869 RESID 15 (P): CB 32.100 32.100 32.745 -0.645 RESID 16 (C): N 118.700 118.700 122.237 -3.537 RESID 16 (C): HA 5.510 5.510 4.570 0.940 RESID 16 (C): C 175.400 175.400 176.254 -0.854 RESID 16 (C): CA 53.700 53.700 59.626 -5.926 RESID 16 (C): CB 43.400 43.400 25.166 18.234 RESID 16 (C): H 7.980 7.980 8.725 -0.745 RESID 17 (L): N 122.400 122.400 124.340 -1.940 RESID 17 (L): HA 3.970 3.970 4.015 -0.045 RESID 17 (L): C 178.700 178.700 178.758 -0.058 RESID 17 (L): CA 58.000 58.000 58.252 -0.252 RESID 17 (L): CB 41.900 41.900 41.436 0.464 RESID 17 (L): H 7.420 7.420 7.976 -0.556 RESID 18 (S): N 114.700 114.700 114.862 -0.162 RESID 18 (S): HA 4.120 4.120 4.179 -0.059 RESID 18 (S): C 177.700 177.700 176.571 1.129 RESID 18 (S): CA 62.000 62.000 62.220 -0.220 RESID 18 (S): CB 62.000 62.000 62.837 -0.838 RESID 18 (S): H 8.810 8.810 8.589 0.221 RESID 19 (E): N 123.500 123.500 121.558 1.942 RESID 19 (E): HA 3.990 3.990 4.395 -0.405 RESID 19 (E): C 180.300 180.300 179.113 1.187 RESID 19 (E): CA 60.800 60.800 59.028 1.772 RESID 19 (E): CB 28.100 28.100 29.348 -1.248 RESID 19 (E): H 9.690 9.690 7.864 1.826 RESID 20 (S): N 118.100 118.100 115.683 2.417 RESID 20 (S): HA 3.670 3.670 4.129 -0.459 RESID 20 (S): C 177.600 177.600 176.169 1.431 RESID 20 (S): CA 60.900 60.900 61.682 -0.782 RESID 20 (S): CB 61.900 61.900 62.991 -1.091 RESID 20 (S): H 8.590 8.590 8.321 0.269 RESID 21 (D): N 122.700 122.700 121.746 0.954 RESID 21 (D): HA 4.180 4.180 4.403 -0.223 RESID 21 (D): C 178.600 178.600 177.883 0.717 RESID 21 (D): CA 56.800 56.800 57.375 -0.575 RESID 21 (D): CB 39.500 39.500 40.875 -1.375 RESID 21 (D): H 8.630 8.630 8.211 0.419 RESID 22 (A): N 121.100 121.100 121.672 -0.572 RESID 22 (A): HA 3.850 3.850 4.031 -0.181 RESID 22 (A): C 180.100 180.100 179.336 0.764 RESID 22 (A): CA 54.500 54.500 55.020 -0.520 RESID 22 (A): CB 18.000 18.000 18.306 -0.306 RESID 22 (A): H 8.060 8.060 8.197 -0.137 RESID 23 (S): N 115.000 115.000 114.055 0.945 RESID 23 (S): HA 3.620 3.620 3.319 0.301 RESID 23 (S): CA 62.000 62.000 61.527 0.473 RESID 23 (S): CB 61.800 61.800 62.816 -1.016 RESID 23 (S): H 7.440 7.440 8.312 -0.872 RESID 24 (T): HA 3.630 3.630 3.753 -0.123 RESID 24 (T): CA 66.300 66.300 66.761 -0.461 RESID 24 (T): CB 67.900 67.900 68.419 -0.519 RESID 25 (R): N 121.200 121.200 121.704 -0.504 RESID 25 (R): HA 3.990 3.990 4.015 -0.025 RESID 25 (R): C 177.600 177.600 178.333 -0.733 RESID 25 (R): CA 58.900 58.900 59.710 -0.810 RESID 25 (R): CB 29.000 29.000 29.918 -0.918 RESID 25 (R): H 8.080 8.080 8.235 -0.155 RESID 26 (C): N 116.700 116.700 120.500 -3.800 RESID 26 (C): HA 3.890 3.890 4.087 -0.197 RESID 26 (C): C 177.700 177.700 176.750 0.950 RESID 26 (C): CA 60.400 60.400 62.243 -1.843 RESID 26 (C): CB 38.700 38.700 25.619 13.081 RESID 26 (C): H 7.390 7.390 8.096 -0.706 RESID 27 (L): N 121.800 121.800 120.208 1.592 RESID 27 (L): HA 3.470 3.470 3.821 -0.351 RESID 27 (L): C 178.500 178.500 179.053 -0.553 RESID 27 (L): CA 57.800 57.800 57.155 0.645 RESID 27 (L): CB 41.200 41.200 40.405 0.795 RESID 27 (L): H 7.630 7.630 8.262 -0.632 RESID 28 (D): N 118.800 118.800 119.273 -0.473 RESID 28 (D): HA 4.060 4.060 4.289 -0.229 RESID 28 (D): C 178.800 178.800 178.900 -0.100 RESID 28 (D): CA 56.700 56.700 57.232 -0.532 RESID 28 (D): CB 40.700 40.700 40.921 -0.221 RESID 28 (D): H 7.990 7.990 7.943 0.047 RESID 29 (E): N 116.600 116.600 118.540 -1.940 RESID 29 (E): HA 4.100 4.100 4.174 -0.074 RESID 29 (E): C 176.800 176.800 177.050 -0.250 RESID 29 (E): CA 56.800 56.800 57.757 -0.957 RESID 29 (E): CB 30.600 30.600 30.426 0.174 RESID 29 (E): H 7.770 7.770 7.820 -0.050 RESID 30 (N): N 117.400 117.400 116.311 1.089 RESID 30 (N): HA 4.920 4.920 4.954 -0.034 RESID 30 (N): C 174.600 174.600 174.143 0.457 RESID 30 (N): CA 52.900 52.900 52.338 0.562 RESID 30 (N): CB 38.900 38.900 39.069 -0.169 RESID 30 (N): H 7.470 7.470 8.073 -0.603 RESID 31 (N): N 117.100 117.100 117.118 -0.018 RESID 31 (N): HA 4.140 4.140 4.397 -0.257 RESID 31 (N): C 174.400 174.400 174.463 -0.063 RESID 31 (N): CA 54.600 54.600 54.448 0.152 RESID 31 (N): CB 37.100 37.100 36.852 0.248 RESID 31 (N): H 8.440 8.440 8.986 -0.546 RESID 32 (Y): N 110.300 110.300 114.014 -3.714 RESID 32 (Y): HA 3.400 3.400 4.097 -0.697 RESID 32 (Y): C 174.100 174.100 174.749 -0.649 RESID 32 (Y): CA 59.200 59.200 59.132 0.068 RESID 32 (Y): CB 35.000 35.000 37.260 -2.260 RESID 32 (Y): H 8.640 8.640 8.361 0.279 RESID 33 (D): N 118.800 118.800 121.469 -2.669 RESID 33 (D): HA 4.560 4.560 4.709 -0.149 RESID 33 (D): C 175.800 175.800 176.083 -0.283 RESID 33 (D): CA 53.200 53.200 53.126 0.074 RESID 33 (D): CB 40.800 40.800 39.372 1.428 RESID 33 (D): H 7.190 7.190 8.370 -1.180 RESID 34 (R): N 124.700 124.700 121.807 2.893 RESID 34 (R): HA 3.580 3.580 4.150 -0.570 RESID 34 (R): C 178.500 178.500 177.134 1.366 RESID 34 (R): CA 58.900 58.900 57.731 1.169 RESID 34 (R): CB 29.500 29.500 29.611 -0.111 RESID 34 (R): H 8.360 8.360 8.235 0.125 RESID 35 (E): N 118.400 118.400 119.886 -1.486 RESID 35 (E): HA 4.050 4.050 4.270 -0.220 RESID 35 (E): C 179.700 179.700 179.001 0.699 RESID 35 (E): CA 58.200 58.200 58.633 -0.433 RESID 35 (E): CB 28.300 28.300 29.797 -1.497 RESID 35 (E): H 8.260 8.260 8.054 0.206 RESID 36 (R): N 119.000 119.000 120.387 -1.387 RESID 36 (R): HA 4.190 4.190 4.331 -0.141 RESID 36 (R): C 177.800 177.800 178.450 -0.650 RESID 36 (R): CA 56.900 56.900 57.973 -1.073 RESID 36 (R): CB 29.400 29.400 30.394 -0.994 RESID 36 (R): H 7.730 7.730 8.102 -0.372 RESID 37 (C): N 114.000 114.000 118.668 -4.668 RESID 37 (C): HA 5.140 5.140 5.043 0.097 RESID 37 (C): C 176.000 176.000 175.927 0.073 RESID 37 (C): CA 53.800 53.800 58.060 -4.260 RESID 37 (C): CB 41.400 41.400 25.276 16.124 RESID 37 (C): H 7.300 7.300 8.181 -0.881 RESID 38 (S): N 119.100 119.100 117.656 1.444 RESID 38 (S): HA 4.190 4.190 4.377 -0.187 RESID 38 (S): CA 62.500 62.500 61.697 0.803 RESID 38 (S): H 7.730 7.730 7.693 0.037 RESID 39 (T): HA 3.890 3.890 4.024 -0.134 RESID 39 (T): CA 65.700 65.700 65.828 -0.128 RESID 39 (T): CB 67.700 67.700 68.243 -0.543 RESID 40 (Y): N 120.300 120.300 121.201 -0.901 RESID 40 (Y): HA 3.940 3.940 4.343 -0.403 RESID 40 (Y): C 179.700 179.700 178.462 1.238 RESID 40 (Y): CA 61.700 61.700 61.224 0.476 RESID 40 (Y): CB 37.400 37.400 37.602 -0.202 RESID 40 (Y): H 7.190 7.190 7.880 -0.690 RESID 41 (F): N 120.200 120.200 119.310 0.890 RESID 41 (F): HA 4.370 4.370 4.300 0.070 RESID 41 (F): C 178.400 178.400 177.410 0.990 RESID 41 (F): CA 61.800 61.800 59.257 2.543 RESID 41 (F): CB 38.200 38.200 38.850 -0.650 RESID 41 (F): H 7.640 7.640 7.782 -0.142 RESID 42 (L): N 121.600 121.600 122.202 -0.602 RESID 42 (L): HA 4.100 4.100 3.855 0.245 RESID 42 (L): C 178.000 178.000 178.159 -0.159 RESID 42 (L): CA 57.600 57.600 58.544 -0.944 RESID 42 (L): CB 41.300 41.300 41.680 -0.380 RESID 42 (L): H 8.320 8.320 8.822 -0.502 RESID 43 (R): N 118.200 118.200 118.240 -0.040 RESID 43 (R): HA 4.140 4.140 4.005 0.135 RESID 43 (R): C 178.600 178.600 178.750 -0.150 RESID 43 (R): CA 60.700 60.700 59.579 1.121 RESID 43 (R): CB 29.000 29.000 29.993 -0.993 RESID 43 (R): H 7.700 7.700 8.502 -0.802 RESID 44 (Y): N 117.700 117.700 121.938 -4.238 RESID 44 (Y): HA 3.950 3.950 4.133 -0.183 RESID 44 (Y): C 178.500 178.500 176.816 1.684 RESID 44 (Y): CA 62.200 62.200 61.728 0.471 RESID 44 (Y): CB 37.600 37.600 38.482 -0.882 RESID 44 (Y): H 7.660 7.660 8.430 -0.770 RESID 46 (N): N 117.700 117.700 118.094 -0.394 RESID 46 (N): HA 4.340 4.340 4.511 -0.171 RESID 46 (N): C 177.800 177.800 177.433 0.367 RESID 46 (N): CA 55.100 55.100 55.785 -0.685 RESID 46 (N): CB 37.200 37.200 37.939 -0.739 RESID 46 (N): H 8.640 8.640 8.423 0.217 RESID 47 (C): N 124.800 124.800 120.949 3.851 RESID 47 (C): HA 2.620 2.620 4.096 -1.476 RESID 47 (C): C 175.500 175.500 176.376 -0.876 RESID 47 (C): CA 59.600 59.600 62.327 -2.727 RESID 47 (C): CB 41.800 41.800 25.840 15.960 RESID 47 (C): H 8.280 8.280 8.362 -0.082 RESID 48 (R): N 121.100 121.100 120.684 0.416 RESID 48 (R): HA 3.690 3.690 4.157 -0.467 RESID 48 (R): C 179.600 179.600 178.510 1.090 RESID 48 (R): CA 57.200 57.200 58.237 -1.037 RESID 48 (R): CB 28.200 28.200 28.527 -0.327 RESID 48 (R): H 8.000 8.000 8.230 -0.230 RESID 49 (R): N 118.800 118.800 120.481 -1.681 RESID 49 (R): HA 3.880 3.880 4.015 -0.135 RESID 49 (R): C 178.900 178.900 178.440 0.460 RESID 49 (R): CA 59.400 59.400 59.426 -0.026 RESID 49 (R): CB 29.800 29.800 29.984 -0.184 RESID 49 (R): H 8.150 8.150 8.200 -0.050 RESID 50 (F): N 121.000 121.000 120.640 0.360 RESID 50 (F): HA 3.940 3.940 4.067 -0.127 RESID 50 (F): C 178.300 178.300 176.996 1.304 RESID 50 (F): CA 61.800 61.800 61.669 0.131 RESID 50 (F): CB 38.200 38.200 38.598 -0.398 RESID 50 (F): H 7.890 7.890 7.896 -0.006 RESID 51 (W): N 118.900 118.900 118.169 0.731 RESID 51 (W): HA 4.210 4.210 4.010 0.200 RESID 51 (W): C 178.200 178.200 178.520 -0.320 RESID 51 (W): CA 59.900 59.900 60.436 -0.536 RESID 51 (W): CB 28.800 28.800 29.264 -0.464 RESID 51 (W): H 8.060 8.060 7.674 0.386 RESID 52 (N): N 118.400 118.400 117.719 0.681 RESID 52 (N): HA 4.470 4.470 4.385 0.085 RESID 52 (N): C 178.000 178.000 177.752 0.248 RESID 52 (N): CA 55.900 55.900 56.311 -0.411 RESID 52 (N): CB 37.500 37.500 37.631 -0.131 RESID 52 (N): H 8.550 8.550 8.847 -0.297 RESID 53 (S): N 116.000 116.000 116.621 -0.621 RESID 53 (S): HA 3.800 3.800 4.092 -0.292 RESID 53 (S): C 176.500 176.500 176.346 0.154 RESID 53 (S): CA 62.100 62.100 61.358 0.742 RESID 53 (S): CB 61.400 61.400 62.871 -1.471 RESID 53 (S): H 7.570 7.570 7.907 -0.337 RESID 54 (I): N 124.700 124.700 122.024 2.676 RESID 54 (I): HA 3.670 3.670 3.642 0.028 RESID 54 (I): C 178.100 178.100 177.986 0.114 RESID 54 (I): CA 62.200 62.200 63.903 -1.702 RESID 54 (I): CB 35.900 35.900 36.685 -0.785 RESID 54 (I): H 7.020 7.020 7.856 -0.836 RESID 55 (V): N 121.600 121.600 121.485 0.115 RESID 55 (V): HA 3.880 3.880 3.861 0.019 RESID 55 (V): C 178.300 178.300 178.670 -0.370 RESID 55 (V): CA 65.700 65.700 67.253 -1.553 RESID 55 (V): CB 31.500 31.500 31.561 -0.061 RESID 55 (V): H 8.540 8.540 8.470 0.070 RESID 56 (M): N 116.300 116.300 117.545 -1.245 RESID 56 (M): HA 3.920 3.920 3.964 -0.044 RESID 56 (M): C 179.200 179.200 178.653 0.547 RESID 56 (M): CA 58.400 58.400 59.200 -0.799 RESID 56 (M): CB 31.800 31.800 32.224 -0.424 RESID 56 (M): H 7.860 7.860 8.027 -0.167 RESID 57 (Q): N 119.900 119.900 117.109 2.791 RESID 57 (Q): HA 3.910 3.910 4.085 -0.175 RESID 57 (Q): C 178.300 178.300 178.136 0.164 RESID 57 (Q): CA 59.000 59.000 58.016 0.984 RESID 57 (Q): CB 28.400 28.400 28.213 0.187 RESID 57 (Q): H 7.610 7.610 8.123 -0.513 RESID 58 (R): N 121.500 121.500 116.916 4.584 RESID 58 (R): HA 3.900 3.900 4.455 -0.555 RESID 58 (R): C 179.300 179.300 178.348 0.952 RESID 58 (R): CA 60.100 60.100 57.621 2.479 RESID 58 (R): CB 29.500 29.500 30.544 -1.044 RESID 58 (R): H 8.480 8.480 8.129 0.351 RESID 59 (R): N 119.000 119.000 121.662 -2.662 RESID 59 (R): HA 3.330 3.330 4.373 -1.043 RESID 59 (R): C 179.800 179.800 178.265 1.535 RESID 59 (R): CA 59.100 59.100 58.978 0.122 RESID 59 (R): CB 29.500 29.500 29.945 -0.445 RESID 59 (R): H 8.650 8.650 8.762 -0.112 RESID 60 (K): N 120.000 120.000 119.244 0.756 RESID 60 (K): HA 3.870 3.870 4.036 -0.166 RESID 60 (K): C 178.000 178.000 178.228 -0.228 RESID 60 (K): CA 58.900 58.900 58.745 0.155 RESID 60 (K): CB 31.800 31.800 31.626 0.174 RESID 60 (K): H 7.700 7.700 7.804 -0.104 RESID 61 (N): N 114.100 114.100 116.784 -2.684 RESID 61 (N): HA 4.680 4.680 4.718 -0.038 RESID 61 (N): C 175.100 175.100 176.287 -1.187 RESID 61 (N): CA 53.100 53.100 53.805 -0.705 RESID 61 (N): CB 39.100 39.100 39.382 -0.282 RESID 61 (N): H 7.730 7.730 7.802 -0.072 RESID 62 (G): N 110.900 110.900 107.742 3.158 RESID 62 (G): C 174.000 174.000 174.601 -0.601 RESID 62 (G): CA 46.600 46.600 46.376 0.224 RESID 62 (G): H 7.850 7.850 8.277 -0.427 RESID 63 (V): N 124.100 124.100 116.917 7.183 RESID 63 (V): HA 3.760 3.760 4.205 -0.445 RESID 63 (V): C 172.600 172.600 174.547 -1.947 RESID 63 (V): CA 62.400 62.400 62.790 -0.390 RESID 63 (V): CB 32.100 32.100 32.715 -0.615 RESID 63 (V): H 8.540 8.540 8.354 0.186 RESID 64 (K): N 122.100 122.100 119.972 2.128 RESID 64 (K): HA 3.990 3.990 4.678 -0.688 RESID 64 (K): C 175.600 175.600 173.477 2.123 RESID 64 (K): CA 52.700 52.700 52.841 -0.141 RESID 64 (K): CB 33.100 33.100 33.346 -0.246 RESID 64 (K): H 7.670 7.670 7.422 0.248 RESID 65 (P): HA 4.140 4.140 4.143 -0.003 RESID 65 (P): CA 61.300 61.300 62.866 -1.566 RESID 65 (P): CB 32.700 32.700 31.847 0.853 RESID 66 (F): N 123.500 123.500 122.959 0.541 RESID 66 (F): HA 4.580 4.580 4.373 0.207 RESID 66 (F): C 176.100 176.100 176.589 -0.489 RESID 66 (F): CA 59.000 59.000 59.619 -0.619 RESID 66 (F): CB 37.000 37.000 38.701 -1.701 RESID 66 (F): H 8.160 8.160 8.171 -0.011 RESID 67 (M): N 114.700 114.700 119.915 -5.215 RESID 67 (M): HA 5.110 5.110 4.577 0.533 RESID 67 (M): C 173.300 173.300 174.698 -1.398 RESID 67 (M): CA 50.300 50.300 52.728 -2.428 RESID 67 (M): CB 29.900 29.900 31.467 -1.567 RESID 67 (M): H 7.830 7.830 7.906 -0.076 RESID 68 (P): HA 4.250 4.250 4.541 -0.291 RESID 68 (P): CA 61.900 61.900 62.438 -0.538 RESID 68 (P): CB 30.800 30.800 32.172 -1.372 RESID 69 (T): N 111.100 111.100 114.689 -3.589 RESID 69 (T): HA 4.030 4.030 4.263 -0.233 RESID 69 (T): C 175.000 175.000 176.053 -1.053 RESID 69 (T): CA 61.100 61.100 60.879 0.221 RESID 69 (T): CB 70.400 70.400 70.029 0.371 RESID 69 (T): H 8.260 8.260 9.050 -0.790 RESID 70 (A): N 123.100 123.100 125.683 -2.583 RESID 70 (A): HA 3.520 3.520 3.966 -0.446 RESID 70 (A): C 179.900 179.900 179.724 0.176 RESID 70 (A): CA 56.300 56.300 55.419 0.881 RESID 70 (A): CB 17.400 17.400 18.142 -0.743 RESID 70 (A): H 8.900 8.900 8.676 0.224 RESID 71 (A): N 118.600 118.600 120.537 -1.937 RESID 71 (A): HA 4.060 4.060 4.143 -0.083 RESID 71 (A): C 180.800 180.800 180.097 0.703 RESID 71 (A): CA 54.500 54.500 54.750 -0.250 RESID 71 (A): CB 17.700 17.700 18.250 -0.550 RESID 71 (A): H 8.510 8.510 8.554 -0.044 RESID 72 (E): N 118.700 118.700 119.646 -0.946 RESID 72 (E): HA 4.020 4.020 4.013 0.007 RESID 72 (E): C 179.700 179.700 179.062 0.638 RESID 72 (E): CA 58.700 58.700 59.230 -0.530 RESID 72 (E): CB 30.100 30.100 29.554 0.546 RESID 72 (E): H 7.180 7.180 7.855 -0.675 RESID 73 (R): N 119.100 119.100 119.886 -0.786 RESID 73 (R): HA 4.020 4.020 4.108 -0.088 RESID 73 (R): C 178.200 178.200 178.533 -0.333 RESID 73 (R): CA 61.000 61.000 59.632 1.368 RESID 73 (R): CB 28.200 28.200 30.205 -2.005 RESID 73 (R): H 8.850 8.850 8.518 0.332 RESID 74 (D): N 117.900 117.900 118.661 -0.761 RESID 74 (D): HA 4.430 4.430 4.428 0.002 RESID 74 (D): C 178.900 178.900 178.232 0.668 RESID 74 (D): CA 57.400 57.400 57.892 -0.492 RESID 74 (D): CB 40.200 40.200 40.920 -0.720 RESID 74 (D): H 7.700 7.700 8.214 -0.514 RESID 75 (E): N 119.300 119.300 119.024 0.276 RESID 75 (E): HA 4.020 4.020 4.152 -0.132 RESID 75 (E): C 179.400 179.400 179.305 0.095 RESID 75 (E): CA 58.500 58.500 58.827 -0.327 RESID 75 (E): CB 29.000 29.000 29.503 -0.503 RESID 75 (E): H 7.200 7.200 8.173 -0.973 RESID 76 (I): N 122.800 122.800 121.322 1.478 RESID 76 (I): HA 3.750 3.750 3.926 -0.176 RESID 76 (I): C 178.800 178.800 177.918 0.882 RESID 76 (I): CA 65.200 65.200 64.982 0.218 RESID 76 (I): CB 38.800 38.800 38.402 0.398 RESID 76 (I): H 8.360 8.360 8.549 -0.189 RESID 77 (L): N 118.200 118.200 121.764 -3.564 RESID 77 (L): HA 4.000 4.000 3.927 0.073 RESID 77 (L): C 180.100 180.100 179.382 0.718 RESID 77 (L): CA 57.600 57.600 58.529 -0.929 RESID 77 (L): CB 41.400 41.400 41.580 -0.180 RESID 77 (L): H 8.590 8.590 8.432 0.158 RESID 78 (R): N 119.400 119.400 118.610 0.790 RESID 78 (R): HA 3.970 3.970 4.040 -0.070 RESID 78 (R): C 178.700 178.700 178.470 0.230 RESID 78 (R): CA 58.800 58.800 59.073 -0.273 RESID 78 (R): CB 29.900 29.900 29.984 -0.084 RESID 78 (R): H 7.910 7.910 8.319 -0.409 RESID 79 (A): N 120.100 120.100 121.775 -1.675 RESID 79 (A): HA 4.100 4.100 4.184 -0.084 RESID 79 (A): C 179.400 179.400 179.086 0.314 RESID 79 (A): CA 53.600 53.600 54.398 -0.798 RESID 79 (A): CB 18.200 18.200 18.645 -0.445 RESID 79 (A): H 7.660 7.660 7.659 0.001 RESID 80 (V): N 115.400 115.400 117.296 -1.896 RESID 80 (V): HA 3.900 3.900 3.819 0.081 RESID 80 (V): C 177.100 177.100 177.429 -0.329 RESID 80 (V): CA 63.700 63.700 64.870 -1.170 RESID 80 (V): CB 31.500 31.500 32.068 -0.568 RESID 80 (V): H 7.490 7.490 8.040 -0.550 RESID 81 (G): N 107.500 107.500 106.951 0.549 RESID 81 (G): C 173.300 173.300 173.829 -0.529 RESID 81 (G): CA 45.300 45.300 45.409 -0.109 RESID 81 (G): H 7.450 7.450 8.202 -0.752 RESID 82 (N): N 120.400 120.400 116.407 3.993 RESID 82 (N): HA 4.390 4.390 4.802 -0.412 RESID 82 (N): C 174.300 174.300 173.270 1.030 RESID 82 (N): CA 52.100 52.100 51.869 0.231 RESID 82 (N): CB 39.000 39.000 40.683 -1.683 RESID 82 (N): H 7.860 7.860 7.605 0.255 RESID 83 (M): N 121.800 121.800 121.085 0.715 RESID 83 (M): HA 4.340 4.340 4.326 0.014 RESID 83 (M): C 176.500 176.500 174.944 1.556 RESID 83 (M): CA 52.500 52.500 53.981 -1.481 RESID 83 (M): CB 30.900 30.900 33.052 -2.152 RESID 83 (M): H 8.370 8.370 8.198 0.172 RESID 84 (P): HA 4.150 4.150 4.123 0.027 RESID 84 (P): CA 62.800 62.800 64.064 -1.264 RESID 84 (P): CB 31.000 31.000 30.759 0.240 N HA C CA CB H RESID 16 (C): -3.537 0.940 -0.854 -5.926 18.234 -0.745 RESID 17 (L): -1.940 -0.045 -0.058 -0.252 0.464 -0.556 RESID 18 (S): -0.162 -0.059 1.129 -0.220 -0.838 0.221 RESID 19 (E): 1.942 -0.405 1.187 1.772 -1.248 1.826 RESID 20 (S): 2.417 -0.459 1.431 -0.782 -1.091 0.269 RESID 21 (D): 0.954 -0.223 0.717 -0.575 -1.375 0.419 RESID 22 (A): -0.572 -0.181 0.764 -0.520 -0.306 -0.137 RESID 23 (S): 0.945 0.301 ----- 0.473 -1.016 -0.872 RESID 24 (T): ----- -0.123 ----- -0.461 -0.519 ----- RESID 25 (R): -0.504 -0.025 -0.733 -0.810 -0.918 -0.155 RESID 26 (C): -3.800 -0.197 0.950 -1.843 13.081 -0.706 RESID 27 (L): 1.592 -0.351 -0.553 0.645 0.795 -0.632 RESID 28 (D): -0.473 -0.229 -0.100 -0.532 -0.221 0.047 RESID 29 (E): -1.940 -0.074 -0.250 -0.957 0.174 -0.050 RESID 30 (N): 1.089 -0.034 0.457 0.562 -0.169 -0.603 RESID 31 (N): -0.018 -0.257 -0.063 0.152 0.248 -0.546 RESID 32 (Y): -3.714 -0.697 -0.649 0.068 -2.260 0.279 RESID 33 (D): -2.669 -0.149 -0.283 0.074 1.428 -1.180 RESID 34 (R): 2.893 -0.570 1.366 1.169 -0.111 0.125 RESID 35 (E): -1.486 -0.220 0.699 -0.433 -1.497 0.206 RESID 36 (R): -1.387 -0.141 -0.650 -1.073 -0.994 -0.372 RESID 37 (C): -4.668 0.097 0.073 -4.260 16.124 -0.881 RESID 38 (S): 1.444 -0.187 ----- 0.803 ----- 0.037 RESID 39 (T): ----- -0.134 ----- -0.128 -0.543 ----- RESID 40 (Y): -0.901 -0.403 1.238 0.476 -0.202 -0.690 RESID 41 (F): 0.890 0.070 0.990 2.543 -0.650 -0.142 RESID 42 (L): -0.602 0.245 -0.159 -0.944 -0.380 -0.502 RESID 43 (R): -0.040 0.135 -0.150 1.121 -0.993 -0.802 RESID 44 (Y): -4.238 -0.183 1.684 0.471 -0.882 -0.770 RESID 46 (N): -0.394 -0.171 0.367 -0.685 -0.739 0.217 RESID 47 (C): 3.851 -1.476 -0.876 -2.727 15.960 -0.082 RESID 48 (R): 0.416 -0.467 1.090 -1.037 -0.327 -0.230 RESID 49 (R): -1.681 -0.135 0.460 -0.026 -0.184 -0.050 RESID 50 (F): 0.360 -0.127 1.304 0.131 -0.398 -0.006 RESID 51 (W): 0.731 0.200 -0.320 -0.536 -0.464 0.386 RESID 52 (N): 0.681 0.085 0.248 -0.411 -0.131 -0.297 RESID 53 (S): -0.621 -0.292 0.154 0.742 -1.471 -0.337 RESID 54 (I): 2.676 0.028 0.114 -1.702 -0.785 -0.836 RESID 55 (V): 0.115 0.019 -0.370 -1.553 -0.061 0.070 RESID 56 (M): -1.245 -0.044 0.547 -0.799 -0.424 -0.167 RESID 57 (Q): 2.791 -0.175 0.164 0.984 0.187 -0.513 RESID 58 (R): 4.584 -0.555 0.952 2.479 -1.044 0.351 RESID 59 (R): -2.662 -1.043 1.535 0.122 -0.445 -0.112 RESID 60 (K): 0.756 -0.166 -0.228 0.155 0.174 -0.104 RESID 61 (N): -2.684 -0.038 -1.187 -0.705 -0.282 -0.072 RESID 62 (G): 3.158 ----- -0.601 0.224 ----- -0.427 RESID 63 (V): 7.183 -0.445 -1.947 -0.390 -0.615 0.186 RESID 64 (K): 2.128 -0.688 2.123 -0.141 -0.246 0.248 RESID 65 (P): ----- -0.003 ----- -1.566 0.853 ----- RESID 66 (F): 0.541 0.207 -0.489 -0.619 -1.701 -0.011 RESID 67 (M): -5.215 0.533 -1.398 -2.428 -1.567 -0.076 RESID 68 (P): ----- -0.291 ----- -0.538 -1.372 ----- RESID 69 (T): -3.589 -0.233 -1.053 0.221 0.371 -0.790 RESID 70 (A): -2.583 -0.446 0.176 0.881 -0.743 0.224 RESID 71 (A): -1.937 -0.083 0.703 -0.250 -0.550 -0.044 RESID 72 (E): -0.946 0.007 0.638 -0.530 0.546 -0.675 RESID 73 (R): -0.786 -0.088 -0.333 1.368 -2.005 0.332 RESID 74 (D): -0.761 0.002 0.668 -0.492 -0.720 -0.514 RESID 75 (E): 0.276 -0.132 0.095 -0.327 -0.503 -0.973 RESID 76 (I): 1.478 -0.176 0.882 0.218 0.398 -0.189 RESID 77 (L): -3.564 0.073 0.718 -0.929 -0.180 0.158 RESID 78 (R): 0.790 -0.070 0.230 -0.273 -0.084 -0.409 RESID 79 (A): -1.675 -0.084 0.314 -0.798 -0.445 0.001 RESID 80 (V): -1.896 0.081 -0.329 -1.170 -0.568 -0.550 RESID 81 (G): 0.549 ----- -0.529 -0.109 ----- -0.752 RESID 82 (N): 3.993 -0.412 1.030 0.231 -1.683 0.255 RESID 83 (M): 0.715 0.014 1.556 -1.481 -2.152 0.172 RESID 84 (P): ----- 0.027 ----- -1.264 0.240 ----- DATA CS_STAT_INFO N RMS: 2.381 ppm Count: 63 Average Difference: 0.206 +/- 2.392 ppm DATA CS_STAT_INFO HA RMS: 0.358 ppm Count: 71 Average Difference: 0.135 +/- 0.334 ppm DATA CS_STAT_INFO C RMS: 0.863 ppm Count: 61 Average Difference: -0.239 +/- 0.836 ppm DATA CS_STAT_INFO CA RMS: 1.321 ppm Count: 69 Average Difference: 0.351 +/- 1.283 ppm DATA CS_STAT_INFO CB RMS: 4.024 ppm Count: 66 Average Difference: -0.463 +/- 4.028 ppm DATA CS_STAT_INFO HN RMS: 0.517 ppm Count: 63 Average Difference: 0.199 +/- 0.481 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 15 (P): HA 4.250 4.250 4.173 0.077 RESID 15 (P): CA 63.100 63.100 62.300 0.800 RESID 15 (P): CB 32.100 32.100 32.387 -0.287 RESID 16 (C): N 118.700 118.700 120.381 -1.681 RESID 16 (C): HA 5.510 5.510 4.572 0.938 RESID 16 (C): C 175.400 175.400 176.132 -0.732 RESID 16 (C): CA 53.700 53.700 59.420 -5.720 RESID 16 (C): CB 43.400 43.400 25.386 18.014 RESID 16 (C): H 7.980 7.980 8.375 -0.395 RESID 17 (L): N 122.400 122.400 126.342 -3.942 RESID 17 (L): HA 3.970 3.970 4.049 -0.079 RESID 17 (L): C 178.700 178.700 178.408 0.292 RESID 17 (L): CA 58.000 58.000 58.095 -0.095 RESID 17 (L): CB 41.900 41.900 41.978 -0.078 RESID 17 (L): H 7.420 7.420 8.146 -0.726 RESID 18 (S): N 114.700 114.700 115.756 -1.056 RESID 18 (S): HA 4.120 4.120 4.130 -0.010 RESID 18 (S): C 177.700 177.700 176.691 1.009 RESID 18 (S): CA 62.000 62.000 61.636 0.364 RESID 18 (S): CB 62.000 62.000 62.760 -0.760 RESID 18 (S): H 8.810 8.810 8.559 0.251 RESID 19 (E): N 123.500 123.500 121.225 2.275 RESID 19 (E): HA 3.990 3.990 4.216 -0.226 RESID 19 (E): C 180.300 180.300 178.908 1.392 RESID 19 (E): CA 60.800 60.800 59.502 1.298 RESID 19 (E): CB 28.100 28.100 29.078 -0.978 RESID 19 (E): H 9.690 9.690 8.317 1.373 RESID 20 (S): N 118.100 118.100 116.162 1.938 RESID 20 (S): HA 3.670 3.670 4.181 -0.511 RESID 20 (S): C 177.600 177.600 176.258 1.342 RESID 20 (S): CA 60.900 60.900 61.639 -0.739 RESID 20 (S): CB 61.900 61.900 63.183 -1.283 RESID 20 (S): H 8.590 8.590 8.276 0.314 RESID 21 (D): N 122.700 122.700 121.893 0.807 RESID 21 (D): HA 4.180 4.180 4.397 -0.217 RESID 21 (D): C 178.600 178.600 177.929 0.671 RESID 21 (D): CA 56.800 56.800 57.455 -0.655 RESID 21 (D): CB 39.500 39.500 40.908 -1.408 RESID 21 (D): H 8.630 8.630 8.356 0.274 RESID 22 (A): N 121.100 121.100 121.320 -0.220 RESID 22 (A): HA 3.850 3.850 4.115 -0.265 RESID 22 (A): C 180.100 180.100 179.850 0.250 RESID 22 (A): CA 54.500 54.500 55.200 -0.700 RESID 22 (A): CB 18.000 18.000 18.585 -0.585 RESID 22 (A): H 8.060 8.060 8.374 -0.314 RESID 23 (S): N 115.000 115.000 113.506 1.494 RESID 23 (S): HA 3.620 3.620 3.504 0.116 RESID 23 (S): CA 62.000 62.000 61.367 0.633 RESID 23 (S): CB 61.800 61.800 61.918 -0.118 RESID 23 (S): H 7.440 7.440 8.129 -0.689 RESID 24 (T): HA 3.630 3.630 3.879 -0.249 RESID 24 (T): CA 66.300 66.300 66.746 -0.446 RESID 24 (T): CB 67.900 67.900 68.393 -0.493 RESID 25 (R): N 121.200 121.200 120.978 0.222 RESID 25 (R): HA 3.990 3.990 4.048 -0.058 RESID 25 (R): C 177.600 177.600 178.488 -0.888 RESID 25 (R): CA 58.900 58.900 59.510 -0.610 RESID 25 (R): CB 29.000 29.000 29.855 -0.855 RESID 25 (R): H 8.080 8.080 8.448 -0.368 RESID 26 (C): N 116.700 116.700 120.630 -3.930 RESID 26 (C): HA 3.890 3.890 4.134 -0.244 RESID 26 (C): C 177.700 177.700 176.722 0.978 RESID 26 (C): CA 60.400 60.400 62.128 -1.728 RESID 26 (C): CB 38.700 38.700 25.565 13.135 RESID 26 (C): H 7.390 7.390 8.011 -0.621 RESID 27 (L): N 121.800 121.800 120.451 1.349 RESID 27 (L): HA 3.470 3.470 3.837 -0.367 RESID 27 (L): C 178.500 178.500 179.051 -0.551 RESID 27 (L): CA 57.800 57.800 57.564 0.236 RESID 27 (L): CB 41.200 41.200 40.576 0.624 RESID 27 (L): H 7.630 7.630 8.349 -0.719 RESID 28 (D): N 118.800 118.800 119.296 -0.496 RESID 28 (D): HA 4.060 4.060 4.377 -0.317 RESID 28 (D): C 178.800 178.800 179.057 -0.257 RESID 28 (D): CA 56.700 56.700 57.225 -0.525 RESID 28 (D): CB 40.700 40.700 41.049 -0.349 RESID 28 (D): H 7.990 7.990 8.074 -0.084 RESID 29 (E): N 116.600 116.600 119.199 -2.599 RESID 29 (E): HA 4.100 4.100 4.118 -0.018 RESID 29 (E): C 176.800 176.800 177.759 -0.959 RESID 29 (E): CA 56.800 56.800 58.759 -1.959 RESID 29 (E): CB 30.600 30.600 30.220 0.380 RESID 29 (E): H 7.770 7.770 8.064 -0.294 RESID 30 (N): N 117.400 117.400 116.795 0.605 RESID 30 (N): HA 4.920 4.920 4.889 0.031 RESID 30 (N): C 174.600 174.600 174.221 0.379 RESID 30 (N): CA 52.900 52.900 51.797 1.103 RESID 30 (N): CB 38.900 38.900 38.236 0.664 RESID 30 (N): H 7.470 7.470 8.362 -0.892 RESID 31 (N): N 117.100 117.100 119.184 -2.084 RESID 31 (N): HA 4.140 4.140 4.378 -0.238 RESID 31 (N): C 174.400 174.400 174.622 -0.222 RESID 31 (N): CA 54.600 54.600 53.960 0.640 RESID 31 (N): CB 37.100 37.100 36.790 0.310 RESID 31 (N): H 8.440 8.440 8.428 0.012 RESID 32 (Y): N 110.300 110.300 113.435 -3.135 RESID 32 (Y): HA 3.400 3.400 4.060 -0.660 RESID 32 (Y): C 174.100 174.100 175.173 -1.073 RESID 32 (Y): CA 59.200 59.200 59.470 -0.270 RESID 32 (Y): CB 35.000 35.000 37.387 -2.387 RESID 32 (Y): H 8.640 8.640 8.688 -0.048 RESID 33 (D): N 118.800 118.800 121.334 -2.534 RESID 33 (D): HA 4.560 4.560 4.702 -0.142 RESID 33 (D): C 175.800 175.800 176.169 -0.369 RESID 33 (D): CA 53.200 53.200 53.504 -0.304 RESID 33 (D): CB 40.800 40.800 39.582 1.218 RESID 33 (D): H 7.190 7.190 7.965 -0.775 RESID 34 (R): N 124.700 124.700 122.267 2.433 RESID 34 (R): HA 3.580 3.580 4.238 -0.658 RESID 34 (R): C 178.500 178.500 177.370 1.130 RESID 34 (R): CA 58.900 58.900 57.150 1.750 RESID 34 (R): CB 29.500 29.500 28.913 0.587 RESID 34 (R): H 8.360 8.360 8.291 0.069 RESID 35 (E): N 118.400 118.400 119.722 -1.322 RESID 35 (E): HA 4.050 4.050 4.249 -0.199 RESID 35 (E): C 179.700 179.700 179.455 0.245 RESID 35 (E): CA 58.200 58.200 58.261 -0.061 RESID 35 (E): CB 28.300 28.300 29.535 -1.236 RESID 35 (E): H 8.260 8.260 7.866 0.394 RESID 36 (R): N 119.000 119.000 121.171 -2.171 RESID 36 (R): HA 4.190 4.190 4.180 0.010 RESID 36 (R): C 177.800 177.800 178.315 -0.515 RESID 36 (R): CA 56.900 56.900 59.350 -2.450 RESID 36 (R): CB 29.400 29.400 30.727 -1.327 RESID 36 (R): H 7.730 7.730 8.621 -0.891 RESID 37 (C): N 114.000 114.000 117.870 -3.870 RESID 37 (C): HA 5.140 5.140 4.793 0.347 RESID 37 (C): C 176.000 176.000 176.342 -0.342 RESID 37 (C): CA 53.800 53.800 58.093 -4.293 RESID 37 (C): CB 41.400 41.400 25.019 16.381 RESID 37 (C): H 7.300 7.300 8.194 -0.894 RESID 38 (S): N 119.100 119.100 118.389 0.711 RESID 38 (S): HA 4.190 4.190 4.420 -0.230 RESID 38 (S): CA 62.500 62.500 61.663 0.838 RESID 38 (S): H 7.730 7.730 7.886 -0.156 RESID 39 (T): HA 3.890 3.890 3.952 -0.062 RESID 39 (T): CA 65.700 65.700 66.439 -0.739 RESID 39 (T): CB 67.700 67.700 68.704 -1.004 RESID 40 (Y): N 120.300 120.300 119.896 0.404 RESID 40 (Y): HA 3.940 3.940 4.095 -0.155 RESID 40 (Y): C 179.700 179.700 177.763 1.937 RESID 40 (Y): CA 61.700 61.700 61.084 0.616 RESID 40 (Y): CB 37.400 37.400 37.540 -0.140 RESID 40 (Y): H 7.190 7.190 7.993 -0.803 RESID 41 (F): N 120.200 120.200 117.216 2.984 RESID 41 (F): HA 4.370 4.370 4.281 0.089 RESID 41 (F): C 178.400 178.400 177.799 0.601 RESID 41 (F): CA 61.800 61.800 61.128 0.672 RESID 41 (F): CB 38.200 38.200 38.233 -0.033 RESID 41 (F): H 7.640 7.640 7.541 0.099 RESID 42 (L): N 121.600 121.600 122.540 -0.940 RESID 42 (L): HA 4.100 4.100 4.050 0.050 RESID 42 (L): C 178.000 178.000 178.126 -0.126 RESID 42 (L): CA 57.600 57.600 58.810 -1.210 RESID 42 (L): CB 41.300 41.300 41.660 -0.360 RESID 42 (L): H 8.320 8.320 8.812 -0.492 RESID 43 (R): N 118.200 118.200 117.834 0.366 RESID 43 (R): HA 4.140 4.140 3.977 0.163 RESID 43 (R): C 178.600 178.600 178.911 -0.311 RESID 43 (R): CA 60.700 60.700 59.469 1.231 RESID 43 (R): CB 29.000 29.000 30.062 -1.062 RESID 43 (R): H 7.700 7.700 8.332 -0.632 RESID 44 (Y): N 117.700 117.700 121.755 -4.055 RESID 44 (Y): HA 3.950 3.950 4.323 -0.373 RESID 44 (Y): C 178.500 178.500 177.064 1.436 RESID 44 (Y): CA 62.200 62.200 60.709 1.491 RESID 44 (Y): CB 37.600 37.600 38.737 -1.137 RESID 44 (Y): H 7.660 7.660 8.240 -0.580 RESID 46 (N): N 117.700 117.700 118.667 -0.967 RESID 46 (N): HA 4.340 4.340 4.646 -0.306 RESID 46 (N): C 177.800 177.800 177.484 0.316 RESID 46 (N): CA 55.100 55.100 55.918 -0.818 RESID 46 (N): CB 37.200 37.200 37.876 -0.676 RESID 46 (N): H 8.640 8.640 8.448 0.192 RESID 47 (C): N 124.800 124.800 118.957 5.843 RESID 47 (C): HA 2.620 2.620 4.034 -1.414 RESID 47 (C): C 175.500 175.500 177.001 -1.501 RESID 47 (C): CA 59.600 59.600 61.645 -2.045 RESID 47 (C): CB 41.800 41.800 25.823 15.977 RESID 47 (C): H 8.280 8.280 7.453 0.827 RESID 48 (R): N 121.100 121.100 120.031 1.069 RESID 48 (R): HA 3.690 3.690 4.021 -0.331 RESID 48 (R): C 179.600 179.600 178.730 0.870 RESID 48 (R): CA 57.200 57.200 59.597 -2.397 RESID 48 (R): CB 28.200 28.200 29.632 -1.432 RESID 48 (R): H 8.000 8.000 8.051 -0.051 RESID 49 (R): N 118.800 118.800 119.162 -0.362 RESID 49 (R): HA 3.880 3.880 4.042 -0.162 RESID 49 (R): C 178.900 178.900 178.385 0.515 RESID 49 (R): CA 59.400 59.400 59.850 -0.450 RESID 49 (R): CB 29.800 29.800 30.033 -0.233 RESID 49 (R): H 8.150 8.150 8.597 -0.447 RESID 50 (F): N 121.000 121.000 120.568 0.432 RESID 50 (F): HA 3.940 3.940 4.077 -0.137 RESID 50 (F): C 178.300 178.300 177.176 1.124 RESID 50 (F): CA 61.800 61.800 61.779 0.021 RESID 50 (F): CB 38.200 38.200 38.648 -0.448 RESID 50 (F): H 7.890 7.890 7.756 0.134 RESID 51 (W): N 118.900 118.900 117.943 0.957 RESID 51 (W): HA 4.210 4.210 4.100 0.110 RESID 51 (W): C 178.200 178.200 178.643 -0.443 RESID 51 (W): CA 59.900 59.900 60.449 -0.549 RESID 51 (W): CB 28.800 28.800 29.268 -0.468 RESID 51 (W): H 8.060 8.060 7.839 0.221 RESID 52 (N): N 118.400 118.400 118.126 0.274 RESID 52 (N): HA 4.470 4.470 4.519 -0.049 RESID 52 (N): C 178.000 178.000 177.908 0.092 RESID 52 (N): CA 55.900 55.900 56.154 -0.253 RESID 52 (N): CB 37.500 37.500 37.685 -0.185 RESID 52 (N): H 8.550 8.550 8.917 -0.367 RESID 53 (S): N 116.000 116.000 117.444 -1.444 RESID 53 (S): HA 3.800 3.800 4.213 -0.413 RESID 53 (S): C 176.500 176.500 176.348 0.152 RESID 53 (S): CA 62.100 62.100 62.079 0.021 RESID 53 (S): CB 61.400 61.400 62.953 -1.553 RESID 53 (S): H 7.570 7.570 8.075 -0.505 RESID 54 (I): N 124.700 124.700 122.046 2.654 RESID 54 (I): HA 3.670 3.670 3.621 0.049 RESID 54 (I): C 178.100 178.100 177.799 0.301 RESID 54 (I): CA 62.200 62.200 63.726 -1.526 RESID 54 (I): CB 35.900 35.900 36.578 -0.678 RESID 54 (I): H 7.020 7.020 8.093 -1.073 RESID 55 (V): N 121.600 121.600 121.871 -0.271 RESID 55 (V): HA 3.880 3.880 3.944 -0.064 RESID 55 (V): C 178.300 178.300 178.430 -0.130 RESID 55 (V): CA 65.700 65.700 67.020 -1.321 RESID 55 (V): CB 31.500 31.500 31.563 -0.063 RESID 55 (V): H 8.540 8.540 8.369 0.171 RESID 56 (M): N 116.300 116.300 117.219 -0.919 RESID 56 (M): HA 3.920 3.920 3.984 -0.064 RESID 56 (M): C 179.200 179.200 178.906 0.294 RESID 56 (M): CA 58.400 58.400 57.596 0.804 RESID 56 (M): CB 31.800 31.800 31.230 0.570 RESID 56 (M): H 7.860 7.860 7.914 -0.054 RESID 57 (Q): N 119.900 119.900 117.129 2.771 RESID 57 (Q): HA 3.910 3.910 4.051 -0.141 RESID 57 (Q): C 178.300 178.300 178.144 0.156 RESID 57 (Q): CA 59.000 59.000 57.625 1.375 RESID 57 (Q): CB 28.400 28.400 28.445 -0.045 RESID 57 (Q): H 7.610 7.610 8.177 -0.567 RESID 58 (R): N 121.500 121.500 118.631 2.869 RESID 58 (R): HA 3.900 3.900 4.342 -0.442 RESID 58 (R): C 179.300 179.300 178.293 1.007 RESID 58 (R): CA 60.100 60.100 57.094 3.006 RESID 58 (R): CB 29.500 29.500 30.459 -0.959 RESID 58 (R): H 8.480 8.480 8.298 0.182 RESID 59 (R): N 119.000 119.000 120.394 -1.394 RESID 59 (R): HA 3.330 3.330 2.796 0.534 RESID 59 (R): C 179.800 179.800 177.833 1.967 RESID 59 (R): CA 59.100 59.100 58.250 0.850 RESID 59 (R): CB 29.500 29.500 29.047 0.453 RESID 59 (R): H 8.650 8.650 8.269 0.381 RESID 60 (K): N 120.000 120.000 119.089 0.911 RESID 60 (K): HA 3.870 3.870 3.961 -0.091 RESID 60 (K): C 178.000 178.000 178.158 -0.158 RESID 60 (K): CA 58.900 58.900 58.689 0.211 RESID 60 (K): CB 31.800 31.800 31.522 0.278 RESID 60 (K): H 7.700 7.700 7.693 0.007 RESID 61 (N): N 114.100 114.100 116.772 -2.672 RESID 61 (N): HA 4.680 4.680 4.661 0.019 RESID 61 (N): C 175.100 175.100 176.311 -1.211 RESID 61 (N): CA 53.100 53.100 53.887 -0.787 RESID 61 (N): CB 39.100 39.100 39.225 -0.125 RESID 61 (N): H 7.730 7.730 7.751 -0.021 RESID 62 (G): N 110.900 110.900 107.648 3.252 RESID 62 (G): C 174.000 174.000 174.274 -0.274 RESID 62 (G): CA 46.600 46.600 46.407 0.193 RESID 62 (G): H 7.850 7.850 8.030 -0.180 RESID 63 (V): N 124.100 124.100 116.158 7.942 RESID 63 (V): HA 3.760 3.760 4.176 -0.416 RESID 63 (V): C 172.600 172.600 174.949 -2.349 RESID 63 (V): CA 62.400 62.400 62.815 -0.415 RESID 63 (V): CB 32.100 32.100 32.903 -0.803 RESID 63 (V): H 8.540 8.540 8.296 0.244 RESID 64 (K): N 122.100 122.100 121.278 0.822 RESID 64 (K): HA 3.990 3.990 4.761 -0.771 RESID 64 (K): C 175.600 175.600 174.116 1.484 RESID 64 (K): CA 52.700 52.700 53.119 -0.419 RESID 64 (K): CB 33.100 33.100 32.428 0.672 RESID 64 (K): H 7.670 7.670 7.988 -0.318 RESID 65 (P): HA 4.140 4.140 4.137 0.003 RESID 65 (P): CA 61.300 61.300 62.975 -1.675 RESID 65 (P): CB 32.700 32.700 31.904 0.796 RESID 66 (F): N 123.500 123.500 122.555 0.945 RESID 66 (F): HA 4.580 4.580 4.421 0.159 RESID 66 (F): C 176.100 176.100 176.777 -0.677 RESID 66 (F): CA 59.000 59.000 58.011 0.989 RESID 66 (F): CB 37.000 37.000 39.009 -2.009 RESID 66 (F): H 8.160 8.160 7.990 0.170 RESID 67 (M): N 114.700 114.700 119.926 -5.226 RESID 67 (M): HA 5.110 5.110 4.567 0.543 RESID 67 (M): C 173.300 173.300 174.401 -1.101 RESID 67 (M): CA 50.300 50.300 53.869 -3.569 RESID 67 (M): CB 29.900 29.900 31.240 -1.340 RESID 67 (M): H 7.830 7.830 8.150 -0.320 RESID 68 (P): HA 4.250 4.250 4.570 -0.320 RESID 68 (P): CA 61.900 61.900 62.510 -0.610 RESID 68 (P): CB 30.800 30.800 32.340 -1.540 RESID 69 (T): N 111.100 111.100 111.863 -0.763 RESID 69 (T): HA 4.030 4.030 4.330 -0.300 RESID 69 (T): C 175.000 175.000 176.213 -1.213 RESID 69 (T): CA 61.100 61.100 60.379 0.721 RESID 69 (T): CB 70.400 70.400 69.955 0.445 RESID 69 (T): H 8.260 8.260 8.124 0.136 RESID 70 (A): N 123.100 123.100 124.276 -1.176 RESID 70 (A): HA 3.520 3.520 3.993 -0.473 RESID 70 (A): C 179.900 179.900 179.822 0.078 RESID 70 (A): CA 56.300 56.300 55.405 0.895 RESID 70 (A): CB 17.400 17.400 17.790 -0.390 RESID 70 (A): H 8.900 8.900 8.653 0.247 RESID 71 (A): N 118.600 118.600 119.909 -1.309 RESID 71 (A): HA 4.060 4.060 4.060 -0.000 RESID 71 (A): C 180.800 180.800 179.870 0.930 RESID 71 (A): CA 54.500 54.500 54.655 -0.155 RESID 71 (A): CB 17.700 17.700 18.326 -0.626 RESID 71 (A): H 8.510 8.510 8.488 0.022 RESID 72 (E): N 118.700 118.700 118.982 -0.282 RESID 72 (E): HA 4.020 4.020 4.071 -0.051 RESID 72 (E): C 179.700 179.700 179.283 0.417 RESID 72 (E): CA 58.700 58.700 59.692 -0.992 RESID 72 (E): CB 30.100 30.100 29.629 0.471 RESID 72 (E): H 7.180 7.180 7.774 -0.594 RESID 73 (R): N 119.100 119.100 119.351 -0.251 RESID 73 (R): HA 4.020 4.020 4.302 -0.282 RESID 73 (R): C 178.200 178.200 178.837 -0.637 RESID 73 (R): CA 61.000 61.000 59.850 1.150 RESID 73 (R): CB 28.200 28.200 30.104 -1.904 RESID 73 (R): H 8.850 8.850 8.715 0.135 RESID 74 (D): N 117.900 117.900 119.201 -1.301 RESID 74 (D): HA 4.430 4.430 4.473 -0.043 RESID 74 (D): C 178.900 178.900 178.215 0.685 RESID 74 (D): CA 57.400 57.400 57.752 -0.352 RESID 74 (D): CB 40.200 40.200 40.931 -0.731 RESID 74 (D): H 7.700 7.700 8.323 -0.623 RESID 75 (E): N 119.300 119.300 119.496 -0.196 RESID 75 (E): HA 4.020 4.020 4.099 -0.079 RESID 75 (E): C 179.400 179.400 179.329 0.071 RESID 75 (E): CA 58.500 58.500 58.958 -0.458 RESID 75 (E): CB 29.000 29.000 29.404 -0.404 RESID 75 (E): H 7.200 7.200 8.159 -0.959 RESID 76 (I): N 122.800 122.800 121.657 1.143 RESID 76 (I): HA 3.750 3.750 3.787 -0.037 RESID 76 (I): C 178.800 178.800 178.149 0.651 RESID 76 (I): CA 65.200 65.200 65.462 -0.262 RESID 76 (I): CB 38.800 38.800 38.256 0.544 RESID 76 (I): H 8.360 8.360 8.416 -0.056 RESID 77 (L): N 118.200 118.200 120.709 -2.509 RESID 77 (L): HA 4.000 4.000 3.975 0.025 RESID 77 (L): C 180.100 180.100 179.469 0.631 RESID 77 (L): CA 57.600 57.600 58.110 -0.510 RESID 77 (L): CB 41.400 41.400 41.650 -0.249 RESID 77 (L): H 8.590 8.590 8.434 0.156 RESID 78 (R): N 119.400 119.400 119.326 0.074 RESID 78 (R): HA 3.970 3.970 3.996 -0.026 RESID 78 (R): C 178.700 178.700 178.027 0.673 RESID 78 (R): CA 58.800 58.800 59.286 -0.486 RESID 78 (R): CB 29.900 29.900 30.017 -0.117 RESID 78 (R): H 7.910 7.910 8.505 -0.595 RESID 79 (A): N 120.100 120.100 120.931 -0.831 RESID 79 (A): HA 4.100 4.100 4.208 -0.108 RESID 79 (A): C 179.400 179.400 179.069 0.331 RESID 79 (A): CA 53.600 53.600 54.182 -0.582 RESID 79 (A): CB 18.200 18.200 18.830 -0.630 RESID 79 (A): H 7.660 7.660 7.610 0.050 RESID 80 (V): N 115.400 115.400 117.760 -2.360 RESID 80 (V): HA 3.900 3.900 3.787 0.113 RESID 80 (V): C 177.100 177.100 177.513 -0.413 RESID 80 (V): CA 63.700 63.700 64.897 -1.197 RESID 80 (V): CB 31.500 31.500 32.006 -0.506 RESID 80 (V): H 7.490 7.490 7.990 -0.500 RESID 81 (G): N 107.500 107.500 106.537 0.963 RESID 81 (G): C 173.300 173.300 173.827 -0.527 RESID 81 (G): CA 45.300 45.300 45.450 -0.150 RESID 81 (G): H 7.450 7.450 8.208 -0.758 RESID 82 (N): N 120.400 120.400 116.483 3.917 RESID 82 (N): HA 4.390 4.390 4.755 -0.365 RESID 82 (N): C 174.300 174.300 173.143 1.157 RESID 82 (N): CA 52.100 52.100 51.895 0.205 RESID 82 (N): CB 39.000 39.000 40.252 -1.252 RESID 82 (N): H 7.860 7.860 7.532 0.328 RESID 83 (M): N 121.800 121.800 120.744 1.056 RESID 83 (M): HA 4.340 4.340 4.287 0.053 RESID 83 (M): C 176.500 176.500 174.917 1.583 RESID 83 (M): CA 52.500 52.500 53.827 -1.327 RESID 83 (M): CB 30.900 30.900 33.026 -2.126 RESID 83 (M): H 8.370 8.370 8.153 0.217 RESID 84 (P): HA 4.150 4.150 4.066 0.084 RESID 84 (P): CA 62.800 62.800 63.552 -0.752 RESID 84 (P): CB 31.000 31.000 30.338 0.662 N HA C CA CB H RESID 16 (C): -1.681 0.938 -0.732 -5.720 18.014 -0.395 RESID 17 (L): -3.942 -0.079 0.292 -0.095 -0.078 -0.726 RESID 18 (S): -1.056 -0.010 1.009 0.364 -0.760 0.251 RESID 19 (E): 2.275 -0.226 1.392 1.298 -0.978 1.373 RESID 20 (S): 1.938 -0.511 1.342 -0.739 -1.283 0.314 RESID 21 (D): 0.807 -0.217 0.671 -0.655 -1.408 0.274 RESID 22 (A): -0.220 -0.265 0.250 -0.700 -0.585 -0.314 RESID 23 (S): 1.494 0.116 ----- 0.633 -0.118 -0.689 RESID 24 (T): ----- -0.249 ----- -0.446 -0.493 ----- RESID 25 (R): 0.222 -0.058 -0.888 -0.610 -0.855 -0.368 RESID 26 (C): -3.930 -0.244 0.978 -1.728 13.135 -0.621 RESID 27 (L): 1.349 -0.367 -0.551 0.236 0.624 -0.719 RESID 28 (D): -0.496 -0.317 -0.257 -0.525 -0.349 -0.084 RESID 29 (E): -2.599 -0.018 -0.959 -1.959 0.380 -0.294 RESID 30 (N): 0.605 0.031 0.379 1.103 0.664 -0.892 RESID 31 (N): -2.084 -0.238 -0.222 0.640 0.310 0.012 RESID 32 (Y): -3.135 -0.660 -1.073 -0.270 -2.387 -0.048 RESID 33 (D): -2.534 -0.142 -0.369 -0.304 1.218 -0.775 RESID 34 (R): 2.433 -0.658 1.130 1.750 0.587 0.069 RESID 35 (E): -1.322 -0.199 0.245 -0.061 -1.236 0.394 RESID 36 (R): -2.171 0.010 -0.515 -2.450 -1.327 -0.891 RESID 37 (C): -3.870 0.347 -0.342 -4.293 16.381 -0.894 RESID 38 (S): 0.711 -0.230 ----- 0.838 ----- -0.156 RESID 39 (T): ----- -0.062 ----- -0.739 -1.004 ----- RESID 40 (Y): 0.404 -0.155 1.937 0.616 -0.140 -0.803 RESID 41 (F): 2.984 0.089 0.601 0.672 -0.033 0.099 RESID 42 (L): -0.940 0.050 -0.126 -1.210 -0.360 -0.492 RESID 43 (R): 0.366 0.163 -0.311 1.231 -1.062 -0.632 RESID 44 (Y): -4.055 -0.373 1.436 1.491 -1.137 -0.580 RESID 46 (N): -0.967 -0.306 0.316 -0.818 -0.676 0.192 RESID 47 (C): 5.843 -1.414 -1.501 -2.045 15.977 0.827 RESID 48 (R): 1.069 -0.331 0.870 -2.397 -1.432 -0.051 RESID 49 (R): -0.362 -0.162 0.515 -0.450 -0.233 -0.447 RESID 50 (F): 0.432 -0.137 1.124 0.021 -0.448 0.134 RESID 51 (W): 0.957 0.110 -0.443 -0.549 -0.468 0.221 RESID 52 (N): 0.274 -0.049 0.092 -0.253 -0.185 -0.367 RESID 53 (S): -1.444 -0.413 0.152 0.021 -1.553 -0.505 RESID 54 (I): 2.654 0.049 0.301 -1.526 -0.678 -1.073 RESID 55 (V): -0.271 -0.064 -0.130 -1.321 -0.063 0.171 RESID 56 (M): -0.919 -0.064 0.294 0.804 0.570 -0.054 RESID 57 (Q): 2.771 -0.141 0.156 1.375 -0.045 -0.567 RESID 58 (R): 2.869 -0.442 1.007 3.006 -0.959 0.182 RESID 59 (R): -1.394 0.534 1.967 0.850 0.453 0.381 RESID 60 (K): 0.911 -0.091 -0.158 0.211 0.278 0.007 RESID 61 (N): -2.672 0.019 -1.211 -0.787 -0.125 -0.021 RESID 62 (G): 3.252 ----- -0.274 0.193 ----- -0.180 RESID 63 (V): 7.942 -0.416 -2.349 -0.415 -0.803 0.244 RESID 64 (K): 0.822 -0.771 1.484 -0.419 0.672 -0.318 RESID 65 (P): ----- 0.003 ----- -1.675 0.796 ----- RESID 66 (F): 0.945 0.159 -0.677 0.989 -2.009 0.170 RESID 67 (M): -5.226 0.543 -1.101 -3.569 -1.340 -0.320 RESID 68 (P): ----- -0.320 ----- -0.610 -1.540 ----- RESID 69 (T): -0.763 -0.300 -1.213 0.721 0.445 0.136 RESID 70 (A): -1.176 -0.473 0.078 0.895 -0.390 0.247 RESID 71 (A): -1.309 -0.000 0.930 -0.155 -0.626 0.022 RESID 72 (E): -0.282 -0.051 0.417 -0.992 0.471 -0.594 RESID 73 (R): -0.251 -0.282 -0.637 1.150 -1.904 0.135 RESID 74 (D): -1.301 -0.043 0.685 -0.352 -0.731 -0.623 RESID 75 (E): -0.196 -0.079 0.071 -0.458 -0.404 -0.959 RESID 76 (I): 1.143 -0.037 0.651 -0.262 0.544 -0.056 RESID 77 (L): -2.509 0.025 0.631 -0.510 -0.249 0.156 RESID 78 (R): 0.074 -0.026 0.673 -0.486 -0.117 -0.595 RESID 79 (A): -0.831 -0.108 0.331 -0.582 -0.630 0.050 RESID 80 (V): -2.360 0.113 -0.413 -1.197 -0.506 -0.500 RESID 81 (G): 0.963 ----- -0.527 -0.150 ----- -0.758 RESID 82 (N): 3.917 -0.365 1.157 0.205 -1.252 0.328 RESID 83 (M): 1.056 0.053 1.583 -1.327 -2.126 0.217 RESID 84 (P): ----- 0.084 ----- -0.752 0.662 ----- DATA CS_STAT_INFO N RMS: 2.336 ppm Count: 63 Average Difference: 0.076 +/- 2.353 ppm DATA CS_STAT_INFO HA RMS: 0.341 ppm Count: 71 Average Difference: 0.108 +/- 0.326 ppm DATA CS_STAT_INFO C RMS: 0.891 ppm Count: 61 Average Difference: -0.167 +/- 0.882 ppm DATA CS_STAT_INFO CA RMS: 1.402 ppm Count: 69 Average Difference: 0.354 +/- 1.366 ppm DATA CS_STAT_INFO CB RMS: 4.032 ppm Count: 66 Average Difference: -0.527 +/- 4.028 ppm DATA CS_STAT_INFO HN RMS: 0.501 ppm Count: 63 Average Difference: 0.187 +/- 0.469 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 15 (P): HA 4.250 4.250 3.861 0.389 RESID 15 (P): CA 63.100 63.100 63.002 0.098 RESID 15 (P): CB 32.100 32.100 32.258 -0.159 RESID 16 (C): N 118.700 118.700 126.811 -8.111 RESID 16 (C): HA 5.510 5.510 4.336 1.174 RESID 16 (C): C 175.400 175.400 175.984 -0.584 RESID 16 (C): CA 53.700 53.700 57.746 -4.046 RESID 16 (C): CB 43.400 43.400 24.754 18.646 RESID 16 (C): H 7.980 7.980 7.778 0.202 RESID 17 (L): N 122.400 122.400 125.033 -2.633 RESID 17 (L): HA 3.970 3.970 4.060 -0.090 RESID 17 (L): C 178.700 178.700 178.518 0.182 RESID 17 (L): CA 58.000 58.000 57.774 0.226 RESID 17 (L): CB 41.900 41.900 41.129 0.771 RESID 17 (L): H 7.420 7.420 7.859 -0.439 RESID 18 (S): N 114.700 114.700 114.305 0.395 RESID 18 (S): HA 4.120 4.120 4.252 -0.132 RESID 18 (S): C 177.700 177.700 177.098 0.602 RESID 18 (S): CA 62.000 62.000 61.871 0.129 RESID 18 (S): CB 62.000 62.000 62.766 -0.766 RESID 18 (S): H 8.810 8.810 8.504 0.306 RESID 19 (E): N 123.500 123.500 121.492 2.008 RESID 19 (E): HA 3.990 3.990 4.594 -0.604 RESID 19 (E): C 180.300 180.300 179.061 1.239 RESID 19 (E): CA 60.800 60.800 58.412 2.388 RESID 19 (E): CB 28.100 28.100 29.859 -1.759 RESID 19 (E): H 9.690 9.690 8.121 1.569 RESID 20 (S): N 118.100 118.100 116.523 1.577 RESID 20 (S): HA 3.670 3.670 4.209 -0.539 RESID 20 (S): C 177.600 177.600 176.095 1.505 RESID 20 (S): CA 60.900 60.900 62.816 -1.916 RESID 20 (S): CB 61.900 61.900 62.852 -0.952 RESID 20 (S): H 8.590 8.590 8.657 -0.067 RESID 21 (D): N 122.700 122.700 122.249 0.451 RESID 21 (D): HA 4.180 4.180 4.429 -0.249 RESID 21 (D): C 178.600 178.600 177.240 1.360 RESID 21 (D): CA 56.800 56.800 57.517 -0.717 RESID 21 (D): CB 39.500 39.500 40.683 -1.183 RESID 21 (D): H 8.630 8.630 8.436 0.194 RESID 22 (A): N 121.100 121.100 121.231 -0.131 RESID 22 (A): HA 3.850 3.850 4.025 -0.175 RESID 22 (A): C 180.100 180.100 179.372 0.728 RESID 22 (A): CA 54.500 54.500 54.782 -0.283 RESID 22 (A): CB 18.000 18.000 18.356 -0.356 RESID 22 (A): H 8.060 8.060 7.533 0.527 RESID 23 (S): N 115.000 115.000 114.078 0.922 RESID 23 (S): HA 3.620 3.620 3.220 0.400 RESID 23 (S): CA 62.000 62.000 61.501 0.499 RESID 23 (S): CB 61.800 61.800 62.825 -1.025 RESID 23 (S): H 7.440 7.440 8.401 -0.961 RESID 24 (T): HA 3.630 3.630 3.742 -0.112 RESID 24 (T): CA 66.300 66.300 66.625 -0.325 RESID 24 (T): CB 67.900 67.900 68.681 -0.781 RESID 25 (R): N 121.200 121.200 120.576 0.624 RESID 25 (R): HA 3.990 3.990 4.083 -0.093 RESID 25 (R): C 177.600 177.600 178.398 -0.798 RESID 25 (R): CA 58.900 58.900 58.993 -0.093 RESID 25 (R): CB 29.000 29.000 29.355 -0.355 RESID 25 (R): H 8.080 8.080 8.327 -0.247 RESID 26 (C): N 116.700 116.700 120.279 -3.579 RESID 26 (C): HA 3.890 3.890 4.158 -0.268 RESID 26 (C): C 177.700 177.700 176.424 1.276 RESID 26 (C): CA 60.400 60.400 62.070 -1.670 RESID 26 (C): CB 38.700 38.700 25.599 13.101 RESID 26 (C): H 7.390 7.390 8.011 -0.621 RESID 27 (L): N 121.800 121.800 120.448 1.352 RESID 27 (L): HA 3.470 3.470 3.868 -0.398 RESID 27 (L): C 178.500 178.500 178.949 -0.449 RESID 27 (L): CA 57.800 57.800 57.349 0.451 RESID 27 (L): CB 41.200 41.200 40.596 0.604 RESID 27 (L): H 7.630 7.630 8.177 -0.547 RESID 28 (D): N 118.800 118.800 119.248 -0.448 RESID 28 (D): HA 4.060 4.060 4.332 -0.272 RESID 28 (D): C 178.800 178.800 178.711 0.089 RESID 28 (D): CA 56.700 56.700 57.175 -0.475 RESID 28 (D): CB 40.700 40.700 40.963 -0.263 RESID 28 (D): H 7.990 7.990 8.111 -0.121 RESID 29 (E): N 116.600 116.600 118.608 -2.008 RESID 29 (E): HA 4.100 4.100 4.136 -0.036 RESID 29 (E): C 176.800 176.800 177.688 -0.888 RESID 29 (E): CA 56.800 56.800 58.539 -1.739 RESID 29 (E): CB 30.600 30.600 30.366 0.234 RESID 29 (E): H 7.770 7.770 7.978 -0.208 RESID 30 (N): N 117.400 117.400 117.303 0.097 RESID 30 (N): HA 4.920 4.920 4.907 0.013 RESID 30 (N): C 174.600 174.600 174.448 0.152 RESID 30 (N): CA 52.900 52.900 52.061 0.839 RESID 30 (N): CB 38.900 38.900 38.251 0.649 RESID 30 (N): H 7.470 7.470 8.351 -0.881 RESID 31 (N): N 117.100 117.100 117.976 -0.876 RESID 31 (N): HA 4.140 4.140 4.403 -0.263 RESID 31 (N): C 174.400 174.400 174.405 -0.005 RESID 31 (N): CA 54.600 54.600 54.407 0.193 RESID 31 (N): CB 37.100 37.100 37.012 0.088 RESID 31 (N): H 8.440 8.440 8.892 -0.452 RESID 32 (Y): N 110.300 110.300 114.035 -3.735 RESID 32 (Y): HA 3.400 3.400 4.109 -0.709 RESID 32 (Y): C 174.100 174.100 174.804 -0.704 RESID 32 (Y): CA 59.200 59.200 59.001 0.199 RESID 32 (Y): CB 35.000 35.000 37.323 -2.323 RESID 32 (Y): H 8.640 8.640 8.336 0.304 RESID 33 (D): N 118.800 118.800 121.702 -2.902 RESID 33 (D): HA 4.560 4.560 4.757 -0.197 RESID 33 (D): C 175.800 175.800 176.408 -0.608 RESID 33 (D): CA 53.200 53.200 53.026 0.174 RESID 33 (D): CB 40.800 40.800 39.417 1.383 RESID 33 (D): H 7.190 7.190 8.183 -0.993 RESID 34 (R): N 124.700 124.700 121.213 3.487 RESID 34 (R): HA 3.580 3.580 3.951 -0.371 RESID 34 (R): C 178.500 178.500 177.423 1.077 RESID 34 (R): CA 58.900 58.900 58.523 0.377 RESID 34 (R): CB 29.500 29.500 29.837 -0.337 RESID 34 (R): H 8.360 8.360 8.224 0.136 RESID 35 (E): N 118.400 118.400 117.634 0.766 RESID 35 (E): HA 4.050 4.050 4.312 -0.262 RESID 35 (E): C 179.700 179.700 179.172 0.528 RESID 35 (E): CA 58.200 58.200 58.240 -0.040 RESID 35 (E): CB 28.300 28.300 29.476 -1.176 RESID 35 (E): H 8.260 8.260 7.908 0.352 RESID 36 (R): N 119.000 119.000 120.201 -1.201 RESID 36 (R): HA 4.190 4.190 4.258 -0.068 RESID 36 (R): C 177.800 177.800 178.651 -0.851 RESID 36 (R): CA 56.900 56.900 58.339 -1.439 RESID 36 (R): CB 29.400 29.400 30.161 -0.761 RESID 36 (R): H 7.730 7.730 7.957 -0.227 RESID 37 (C): N 114.000 114.000 118.309 -4.309 RESID 37 (C): HA 5.140 5.140 4.973 0.167 RESID 37 (C): C 176.000 176.000 176.028 -0.028 RESID 37 (C): CA 53.800 53.800 58.114 -4.314 RESID 37 (C): CB 41.400 41.400 25.371 16.029 RESID 37 (C): H 7.300 7.300 8.159 -0.859 RESID 38 (S): N 119.100 119.100 117.923 1.177 RESID 38 (S): HA 4.190 4.190 4.431 -0.241 RESID 38 (S): CA 62.500 62.500 61.513 0.987 RESID 38 (S): H 7.730 7.730 7.718 0.012 RESID 39 (T): HA 3.890 3.890 3.966 -0.076 RESID 39 (T): CA 65.700 65.700 65.915 -0.215 RESID 39 (T): CB 67.700 67.700 68.062 -0.362 RESID 40 (Y): N 120.300 120.300 121.042 -0.742 RESID 40 (Y): HA 3.940 3.940 4.340 -0.400 RESID 40 (Y): C 179.700 179.700 177.767 1.933 RESID 40 (Y): CA 61.700 61.700 61.142 0.558 RESID 40 (Y): CB 37.400 37.400 37.869 -0.469 RESID 40 (Y): H 7.190 7.190 7.714 -0.524 RESID 41 (F): N 120.200 120.200 120.245 -0.045 RESID 41 (F): HA 4.370 4.370 4.181 0.189 RESID 41 (F): C 178.400 178.400 176.981 1.419 RESID 41 (F): CA 61.800 61.800 60.112 1.688 RESID 41 (F): CB 38.200 38.200 38.967 -0.767 RESID 41 (F): H 7.640 7.640 7.931 -0.291 RESID 42 (L): N 121.600 121.600 121.879 -0.279 RESID 42 (L): HA 4.100 4.100 3.753 0.347 RESID 42 (L): C 178.000 178.000 178.094 -0.094 RESID 42 (L): CA 57.600 57.600 58.191 -0.591 RESID 42 (L): CB 41.300 41.300 41.632 -0.332 RESID 42 (L): H 8.320 8.320 8.439 -0.119 RESID 43 (R): N 118.200 118.200 117.856 0.344 RESID 43 (R): HA 4.140 4.140 4.183 -0.043 RESID 43 (R): C 178.600 178.600 179.066 -0.466 RESID 43 (R): CA 60.700 60.700 59.287 1.413 RESID 43 (R): CB 29.000 29.000 29.906 -0.906 RESID 43 (R): H 7.700 7.700 8.388 -0.688 RESID 44 (Y): N 117.700 117.700 122.141 -4.441 RESID 44 (Y): HA 3.950 3.950 4.140 -0.190 RESID 44 (Y): C 178.500 178.500 176.987 1.513 RESID 44 (Y): CA 62.200 62.200 61.301 0.899 RESID 44 (Y): CB 37.600 37.600 38.544 -0.944 RESID 44 (Y): H 7.660 7.660 8.543 -0.883 RESID 46 (N): N 117.700 117.700 118.127 -0.427 RESID 46 (N): HA 4.340 4.340 4.456 -0.116 RESID 46 (N): C 177.800 177.800 176.872 0.928 RESID 46 (N): CA 55.100 55.100 56.254 -1.154 RESID 46 (N): CB 37.200 37.200 37.869 -0.669 RESID 46 (N): H 8.640 8.640 8.551 0.089 RESID 47 (C): N 124.800 124.800 119.343 5.457 RESID 47 (C): HA 2.620 2.620 4.315 -1.695 RESID 47 (C): C 175.500 175.500 176.703 -1.203 RESID 47 (C): CA 59.600 59.600 60.728 -1.129 RESID 47 (C): CB 41.800 41.800 25.495 16.305 RESID 47 (C): H 8.280 8.280 8.067 0.213 RESID 48 (R): N 121.100 121.100 120.382 0.718 RESID 48 (R): HA 3.690 3.690 4.224 -0.534 RESID 48 (R): C 179.600 179.600 178.435 1.165 RESID 48 (R): CA 57.200 57.200 58.280 -1.080 RESID 48 (R): CB 28.200 28.200 29.964 -1.764 RESID 48 (R): H 8.000 8.000 7.634 0.366 RESID 49 (R): N 118.800 118.800 120.963 -2.163 RESID 49 (R): HA 3.880 3.880 4.064 -0.184 RESID 49 (R): C 178.900 178.900 178.556 0.344 RESID 49 (R): CA 59.400 59.400 59.706 -0.306 RESID 49 (R): CB 29.800 29.800 29.992 -0.192 RESID 49 (R): H 8.150 8.150 8.466 -0.316 RESID 50 (F): N 121.000 121.000 120.072 0.928 RESID 50 (F): HA 3.940 3.940 4.106 -0.166 RESID 50 (F): C 178.300 178.300 176.728 1.572 RESID 50 (F): CA 61.800 61.800 62.252 -0.452 RESID 50 (F): CB 38.200 38.200 38.758 -0.558 RESID 50 (F): H 7.890 7.890 8.602 -0.712 RESID 51 (W): N 118.900 118.900 117.360 1.540 RESID 51 (W): HA 4.210 4.210 4.271 -0.061 RESID 51 (W): C 178.200 178.200 178.552 -0.352 RESID 51 (W): CA 59.900 59.900 60.065 -0.165 RESID 51 (W): CB 28.800 28.800 29.550 -0.750 RESID 51 (W): H 8.060 8.060 7.991 0.069 RESID 52 (N): N 118.400 118.400 118.300 0.100 RESID 52 (N): HA 4.470 4.470 4.489 -0.019 RESID 52 (N): C 178.000 178.000 177.839 0.161 RESID 52 (N): CA 55.900 55.900 56.273 -0.373 RESID 52 (N): CB 37.500 37.500 37.755 -0.255 RESID 52 (N): H 8.550 8.550 8.829 -0.279 RESID 53 (S): N 116.000 116.000 117.134 -1.134 RESID 53 (S): HA 3.800 3.800 4.165 -0.365 RESID 53 (S): C 176.500 176.500 176.462 0.038 RESID 53 (S): CA 62.100 62.100 61.999 0.101 RESID 53 (S): CB 61.400 61.400 62.770 -1.370 RESID 53 (S): H 7.570 7.570 8.059 -0.489 RESID 54 (I): N 124.700 124.700 122.038 2.662 RESID 54 (I): HA 3.670 3.670 3.656 0.014 RESID 54 (I): C 178.100 178.100 177.817 0.283 RESID 54 (I): CA 62.200 62.200 63.776 -1.576 RESID 54 (I): CB 35.900 35.900 36.843 -0.943 RESID 54 (I): H 7.020 7.020 7.904 -0.884 RESID 55 (V): N 121.600 121.600 121.512 0.088 RESID 55 (V): HA 3.880 3.880 3.818 0.062 RESID 55 (V): C 178.300 178.300 178.646 -0.346 RESID 55 (V): CA 65.700 65.700 66.621 -0.921 RESID 55 (V): CB 31.500 31.500 31.818 -0.318 RESID 55 (V): H 8.540 8.540 8.447 0.093 RESID 56 (M): N 116.300 116.300 117.401 -1.101 RESID 56 (M): HA 3.920 3.920 4.000 -0.080 RESID 56 (M): C 179.200 179.200 178.801 0.399 RESID 56 (M): CA 58.400 58.400 57.333 1.067 RESID 56 (M): CB 31.800 31.800 31.232 0.568 RESID 56 (M): H 7.860 7.860 8.154 -0.294 RESID 57 (Q): N 119.900 119.900 117.261 2.639 RESID 57 (Q): HA 3.910 3.910 4.034 -0.124 RESID 57 (Q): C 178.300 178.300 178.478 -0.178 RESID 57 (Q): CA 59.000 59.000 57.974 1.026 RESID 57 (Q): CB 28.400 28.400 28.270 0.130 RESID 57 (Q): H 7.610 7.610 8.295 -0.685 RESID 58 (R): N 121.500 121.500 118.291 3.209 RESID 58 (R): HA 3.900 3.900 4.343 -0.443 RESID 58 (R): C 179.300 179.300 177.789 1.511 RESID 58 (R): CA 60.100 60.100 58.018 2.082 RESID 58 (R): CB 29.500 29.500 30.799 -1.299 RESID 58 (R): H 8.480 8.480 8.058 0.422 RESID 59 (R): N 119.000 119.000 119.328 -0.328 RESID 59 (R): HA 3.330 3.330 3.070 0.260 RESID 59 (R): C 179.800 179.800 178.373 1.427 RESID 59 (R): CA 59.100 59.100 57.965 1.135 RESID 59 (R): CB 29.500 29.500 29.457 0.043 RESID 59 (R): H 8.650 8.650 7.892 0.758 RESID 60 (K): N 120.000 120.000 119.661 0.339 RESID 60 (K): HA 3.870 3.870 4.007 -0.137 RESID 60 (K): C 178.000 178.000 177.655 0.345 RESID 60 (K): CA 58.900 58.900 58.753 0.147 RESID 60 (K): CB 31.800 31.800 31.462 0.338 RESID 60 (K): H 7.700 7.700 7.807 -0.107 RESID 61 (N): N 114.100 114.100 116.387 -2.287 RESID 61 (N): HA 4.680 4.680 4.772 -0.092 RESID 61 (N): C 175.100 175.100 175.782 -0.682 RESID 61 (N): CA 53.100 53.100 53.164 -0.064 RESID 61 (N): CB 39.100 39.100 39.002 0.097 RESID 61 (N): H 7.730 7.730 7.965 -0.235 RESID 62 (G): N 110.900 110.900 107.806 3.094 RESID 62 (G): C 174.000 174.000 174.132 -0.132 RESID 62 (G): CA 46.600 46.600 46.474 0.126 RESID 62 (G): H 7.850 7.850 8.113 -0.263 RESID 63 (V): N 124.100 124.100 117.779 6.321 RESID 63 (V): HA 3.760 3.760 4.241 -0.481 RESID 63 (V): C 172.600 172.600 175.324 -2.724 RESID 63 (V): CA 62.400 62.400 62.691 -0.291 RESID 63 (V): CB 32.100 32.100 33.102 -1.002 RESID 63 (V): H 8.540 8.540 8.255 0.285 RESID 64 (K): N 122.100 122.100 122.048 0.052 RESID 64 (K): HA 3.990 3.990 4.383 -0.393 RESID 64 (K): C 175.600 175.600 174.578 1.022 RESID 64 (K): CA 52.700 52.700 54.491 -1.791 RESID 64 (K): CB 33.100 33.100 31.281 1.819 RESID 64 (K): H 7.670 7.670 8.205 -0.535 RESID 65 (P): HA 4.140 4.140 4.090 0.050 RESID 65 (P): CA 61.300 61.300 62.828 -1.528 RESID 65 (P): CB 32.700 32.700 31.892 0.808 RESID 66 (F): N 123.500 123.500 122.246 1.254 RESID 66 (F): HA 4.580 4.580 4.386 0.194 RESID 66 (F): C 176.100 176.100 176.957 -0.857 RESID 66 (F): CA 59.000 59.000 57.822 1.179 RESID 66 (F): CB 37.000 37.000 38.530 -1.530 RESID 66 (F): H 8.160 8.160 7.883 0.277 RESID 67 (M): N 114.700 114.700 120.204 -5.504 RESID 67 (M): HA 5.110 5.110 4.525 0.585 RESID 67 (M): C 173.300 173.300 175.066 -1.766 RESID 67 (M): CA 50.300 50.300 53.491 -3.191 RESID 67 (M): CB 29.900 29.900 31.178 -1.278 RESID 67 (M): H 7.830 7.830 7.931 -0.101 RESID 68 (P): HA 4.250 4.250 4.567 -0.317 RESID 68 (P): CA 61.900 61.900 62.300 -0.400 RESID 68 (P): CB 30.800 30.800 32.495 -1.695 RESID 69 (T): N 111.100 111.100 111.601 -0.501 RESID 69 (T): HA 4.030 4.030 4.259 -0.229 RESID 69 (T): C 175.000 175.000 176.163 -1.163 RESID 69 (T): CA 61.100 61.100 61.166 -0.066 RESID 69 (T): CB 70.400 70.400 69.902 0.498 RESID 69 (T): H 8.260 8.260 7.946 0.314 RESID 70 (A): N 123.100 123.100 124.250 -1.150 RESID 70 (A): HA 3.520 3.520 4.013 -0.493 RESID 70 (A): C 179.900 179.900 179.671 0.229 RESID 70 (A): CA 56.300 56.300 55.129 1.171 RESID 70 (A): CB 17.400 17.400 18.091 -0.691 RESID 70 (A): H 8.900 8.900 8.639 0.261 RESID 71 (A): N 118.600 118.600 120.699 -2.099 RESID 71 (A): HA 4.060 4.060 4.178 -0.118 RESID 71 (A): C 180.800 180.800 180.174 0.626 RESID 71 (A): CA 54.500 54.500 54.661 -0.161 RESID 71 (A): CB 17.700 17.700 18.227 -0.526 RESID 71 (A): H 8.510 8.510 8.434 0.076 RESID 72 (E): N 118.700 118.700 119.076 -0.376 RESID 72 (E): HA 4.020 4.020 4.084 -0.064 RESID 72 (E): C 179.700 179.700 179.260 0.440 RESID 72 (E): CA 58.700 58.700 59.541 -0.841 RESID 72 (E): CB 30.100 30.100 29.537 0.563 RESID 72 (E): H 7.180 7.180 7.610 -0.430 RESID 73 (R): N 119.100 119.100 119.464 -0.364 RESID 73 (R): HA 4.020 4.020 4.196 -0.176 RESID 73 (R): C 178.200 178.200 178.798 -0.598 RESID 73 (R): CA 61.000 61.000 59.767 1.232 RESID 73 (R): CB 28.200 28.200 29.971 -1.771 RESID 73 (R): H 8.850 8.850 8.588 0.262 RESID 74 (D): N 117.900 117.900 119.153 -1.253 RESID 74 (D): HA 4.430 4.430 4.449 -0.019 RESID 74 (D): C 178.900 178.900 178.220 0.680 RESID 74 (D): CA 57.400 57.400 57.580 -0.180 RESID 74 (D): CB 40.200 40.200 40.801 -0.601 RESID 74 (D): H 7.700 7.700 8.240 -0.540 RESID 75 (E): N 119.300 119.300 119.475 -0.175 RESID 75 (E): HA 4.020 4.020 4.097 -0.077 RESID 75 (E): C 179.400 179.400 179.352 0.048 RESID 75 (E): CA 58.500 58.500 59.007 -0.507 RESID 75 (E): CB 29.000 29.000 29.444 -0.444 RESID 75 (E): H 7.200 7.200 8.095 -0.895 RESID 76 (I): N 122.800 122.800 121.489 1.311 RESID 76 (I): HA 3.750 3.750 3.801 -0.051 RESID 76 (I): C 178.800 178.800 178.275 0.525 RESID 76 (I): CA 65.200 65.200 65.379 -0.179 RESID 76 (I): CB 38.800 38.800 38.235 0.565 RESID 76 (I): H 8.360 8.360 8.481 -0.121 RESID 77 (L): N 118.200 118.200 120.807 -2.607 RESID 77 (L): HA 4.000 4.000 3.948 0.052 RESID 77 (L): C 180.100 180.100 179.450 0.650 RESID 77 (L): CA 57.600 57.600 58.275 -0.675 RESID 77 (L): CB 41.400 41.400 41.581 -0.181 RESID 77 (L): H 8.590 8.590 8.510 0.080 RESID 78 (R): N 119.400 119.400 119.180 0.220 RESID 78 (R): HA 3.970 3.970 4.007 -0.037 RESID 78 (R): C 178.700 178.700 178.655 0.045 RESID 78 (R): CA 58.800 58.800 59.312 -0.512 RESID 78 (R): CB 29.900 29.900 30.032 -0.132 RESID 78 (R): H 7.910 7.910 8.471 -0.561 RESID 79 (A): N 120.100 120.100 121.609 -1.509 RESID 79 (A): HA 4.100 4.100 4.195 -0.095 RESID 79 (A): C 179.400 179.400 179.089 0.311 RESID 79 (A): CA 53.600 53.600 54.315 -0.715 RESID 79 (A): CB 18.200 18.200 18.659 -0.459 RESID 79 (A): H 7.660 7.660 7.802 -0.142 RESID 80 (V): N 115.400 115.400 118.064 -2.664 RESID 80 (V): HA 3.900 3.900 3.860 0.040 RESID 80 (V): C 177.100 177.100 177.685 -0.585 RESID 80 (V): CA 63.700 63.700 65.119 -1.419 RESID 80 (V): CB 31.500 31.500 32.037 -0.537 RESID 80 (V): H 7.490 7.490 7.988 -0.498 RESID 81 (G): N 107.500 107.500 106.080 1.420 RESID 81 (G): C 173.300 173.300 174.021 -0.721 RESID 81 (G): CA 45.300 45.300 45.348 -0.048 RESID 81 (G): H 7.450 7.450 8.202 -0.752 RESID 82 (N): N 120.400 120.400 116.588 3.812 RESID 82 (N): HA 4.390 4.390 4.769 -0.379 RESID 82 (N): C 174.300 174.300 172.929 1.371 RESID 82 (N): CA 52.100 52.100 52.078 0.022 RESID 82 (N): CB 39.000 39.000 40.184 -1.184 RESID 82 (N): H 7.860 7.860 7.536 0.324 RESID 83 (M): N 121.800 121.800 120.802 0.998 RESID 83 (M): HA 4.340 4.340 4.326 0.014 RESID 83 (M): C 176.500 176.500 174.636 1.864 RESID 83 (M): CA 52.500 52.500 52.623 -0.123 RESID 83 (M): CB 30.900 30.900 33.294 -2.394 RESID 83 (M): H 8.370 8.370 8.237 0.133 RESID 84 (P): HA 4.150 4.150 4.085 0.065 RESID 84 (P): CA 62.800 62.800 63.004 -0.204 RESID 84 (P): CB 31.000 31.000 30.731 0.269 N HA C CA CB H RESID 16 (C): -8.111 1.174 -0.584 -4.046 18.646 0.202 RESID 17 (L): -2.633 -0.090 0.182 0.226 0.771 -0.439 RESID 18 (S): 0.395 -0.132 0.602 0.129 -0.766 0.306 RESID 19 (E): 2.008 -0.604 1.239 2.388 -1.759 1.569 RESID 20 (S): 1.577 -0.539 1.505 -1.916 -0.952 -0.067 RESID 21 (D): 0.451 -0.249 1.360 -0.717 -1.183 0.194 RESID 22 (A): -0.131 -0.175 0.728 -0.283 -0.356 0.527 RESID 23 (S): 0.922 0.400 ----- 0.499 -1.025 -0.961 RESID 24 (T): ----- -0.112 ----- -0.325 -0.781 ----- RESID 25 (R): 0.624 -0.093 -0.798 -0.093 -0.355 -0.247 RESID 26 (C): -3.579 -0.268 1.276 -1.670 13.101 -0.621 RESID 27 (L): 1.352 -0.398 -0.449 0.451 0.604 -0.547 RESID 28 (D): -0.448 -0.272 0.089 -0.475 -0.263 -0.121 RESID 29 (E): -2.008 -0.036 -0.888 -1.739 0.234 -0.208 RESID 30 (N): 0.097 0.013 0.152 0.839 0.649 -0.881 RESID 31 (N): -0.876 -0.263 -0.005 0.193 0.088 -0.452 RESID 32 (Y): -3.735 -0.709 -0.704 0.199 -2.323 0.304 RESID 33 (D): -2.902 -0.197 -0.608 0.174 1.383 -0.993 RESID 34 (R): 3.487 -0.371 1.077 0.377 -0.337 0.136 RESID 35 (E): 0.766 -0.262 0.528 -0.040 -1.176 0.352 RESID 36 (R): -1.201 -0.068 -0.851 -1.439 -0.761 -0.227 RESID 37 (C): -4.309 0.167 -0.028 -4.314 16.029 -0.859 RESID 38 (S): 1.177 -0.241 ----- 0.987 ----- 0.012 RESID 39 (T): ----- -0.076 ----- -0.215 -0.362 ----- RESID 40 (Y): -0.742 -0.400 1.933 0.558 -0.469 -0.524 RESID 41 (F): -0.045 0.189 1.419 1.688 -0.767 -0.291 RESID 42 (L): -0.279 0.347 -0.094 -0.591 -0.332 -0.119 RESID 43 (R): 0.344 -0.043 -0.466 1.413 -0.906 -0.688 RESID 44 (Y): -4.441 -0.190 1.513 0.899 -0.944 -0.883 RESID 46 (N): -0.427 -0.116 0.928 -1.154 -0.669 0.089 RESID 47 (C): 5.457 -1.695 -1.203 -1.129 16.305 0.213 RESID 48 (R): 0.718 -0.534 1.165 -1.080 -1.764 0.366 RESID 49 (R): -2.163 -0.184 0.344 -0.306 -0.192 -0.316 RESID 50 (F): 0.928 -0.166 1.572 -0.452 -0.558 -0.712 RESID 51 (W): 1.540 -0.061 -0.352 -0.165 -0.750 0.069 RESID 52 (N): 0.100 -0.019 0.161 -0.373 -0.255 -0.279 RESID 53 (S): -1.134 -0.365 0.038 0.101 -1.370 -0.489 RESID 54 (I): 2.662 0.014 0.283 -1.576 -0.943 -0.884 RESID 55 (V): 0.088 0.062 -0.346 -0.921 -0.318 0.093 RESID 56 (M): -1.101 -0.080 0.399 1.067 0.568 -0.294 RESID 57 (Q): 2.639 -0.124 -0.178 1.026 0.130 -0.685 RESID 58 (R): 3.209 -0.443 1.511 2.082 -1.299 0.422 RESID 59 (R): -0.328 0.260 1.427 1.135 0.043 0.758 RESID 60 (K): 0.339 -0.137 0.345 0.147 0.338 -0.107 RESID 61 (N): -2.287 -0.092 -0.682 -0.064 0.097 -0.235 RESID 62 (G): 3.094 ----- -0.132 0.126 ----- -0.263 RESID 63 (V): 6.321 -0.481 -2.724 -0.291 -1.002 0.285 RESID 64 (K): 0.052 -0.393 1.022 -1.791 1.819 -0.535 RESID 65 (P): ----- 0.050 ----- -1.528 0.808 ----- RESID 66 (F): 1.254 0.194 -0.857 1.179 -1.530 0.277 RESID 67 (M): -5.504 0.585 -1.766 -3.191 -1.278 -0.101 RESID 68 (P): ----- -0.317 ----- -0.400 -1.695 ----- RESID 69 (T): -0.501 -0.229 -1.163 -0.066 0.498 0.314 RESID 70 (A): -1.150 -0.493 0.229 1.171 -0.691 0.261 RESID 71 (A): -2.099 -0.118 0.626 -0.161 -0.526 0.076 RESID 72 (E): -0.376 -0.064 0.440 -0.841 0.563 -0.430 RESID 73 (R): -0.364 -0.176 -0.598 1.232 -1.771 0.262 RESID 74 (D): -1.253 -0.019 0.680 -0.180 -0.601 -0.540 RESID 75 (E): -0.175 -0.077 0.048 -0.507 -0.444 -0.895 RESID 76 (I): 1.311 -0.051 0.525 -0.179 0.565 -0.121 RESID 77 (L): -2.607 0.052 0.650 -0.675 -0.181 0.080 RESID 78 (R): 0.220 -0.037 0.045 -0.512 -0.132 -0.561 RESID 79 (A): -1.509 -0.095 0.311 -0.715 -0.459 -0.142 RESID 80 (V): -2.664 0.040 -0.585 -1.419 -0.537 -0.498 RESID 81 (G): 1.420 ----- -0.721 -0.048 ----- -0.752 RESID 82 (N): 3.812 -0.379 1.371 0.022 -1.184 0.324 RESID 83 (M): 0.998 0.014 1.864 -0.123 -2.394 0.133 RESID 84 (P): ----- 0.065 ----- -0.204 0.269 ----- DATA CS_STAT_INFO N RMS: 2.433 ppm Count: 63 Average Difference: 0.186 +/- 2.445 ppm DATA CS_STAT_INFO HA RMS: 0.367 ppm Count: 71 Average Difference: 0.110 +/- 0.352 ppm DATA CS_STAT_INFO C RMS: 0.953 ppm Count: 61 Average Difference: -0.210 +/- 0.937 ppm DATA CS_STAT_INFO CA RMS: 1.216 ppm Count: 69 Average Difference: 0.254 +/- 1.198 ppm DATA CS_STAT_INFO CB RMS: 4.079 ppm Count: 66 Average Difference: -0.530 +/- 4.075 ppm DATA CS_STAT_INFO HN RMS: 0.505 ppm Count: 63 Average Difference: 0.164 +/- 0.481 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 15 (P): HA 4.250 4.250 4.345 -0.095 RESID 15 (P): CA 63.100 63.100 62.198 0.902 RESID 15 (P): CB 32.100 32.100 32.478 -0.378 RESID 16 (C): N 118.700 118.700 121.234 -2.534 RESID 16 (C): HA 5.510 5.510 4.480 1.030 RESID 16 (C): C 175.400 175.400 176.436 -1.036 RESID 16 (C): CA 53.700 53.700 58.861 -5.161 RESID 16 (C): CB 43.400 43.400 24.890 18.510 RESID 16 (C): H 7.980 7.980 8.305 -0.325 RESID 17 (L): N 122.400 122.400 125.296 -2.896 RESID 17 (L): HA 3.970 3.970 4.054 -0.084 RESID 17 (L): C 178.700 178.700 178.561 0.139 RESID 17 (L): CA 58.000 58.000 57.978 0.021 RESID 17 (L): CB 41.900 41.900 41.538 0.362 RESID 17 (L): H 7.420 7.420 7.977 -0.557 RESID 18 (S): N 114.700 114.700 114.256 0.444 RESID 18 (S): HA 4.120 4.120 4.208 -0.088 RESID 18 (S): C 177.700 177.700 176.773 0.927 RESID 18 (S): CA 62.000 62.000 61.796 0.204 RESID 18 (S): CB 62.000 62.000 62.916 -0.916 RESID 18 (S): H 8.810 8.810 8.612 0.198 RESID 19 (E): N 123.500 123.500 121.163 2.337 RESID 19 (E): HA 3.990 3.990 4.504 -0.514 RESID 19 (E): C 180.300 180.300 178.986 1.314 RESID 19 (E): CA 60.800 60.800 58.340 2.460 RESID 19 (E): CB 28.100 28.100 29.445 -1.345 RESID 19 (E): H 9.690 9.690 7.825 1.865 RESID 20 (S): N 118.100 118.100 116.346 1.754 RESID 20 (S): HA 3.670 3.670 4.221 -0.551 RESID 20 (S): C 177.600 177.600 176.512 1.088 RESID 20 (S): CA 60.900 60.900 61.778 -0.878 RESID 20 (S): CB 61.900 61.900 63.285 -1.385 RESID 20 (S): H 8.590 8.590 8.431 0.159 RESID 21 (D): N 122.700 122.700 121.829 0.871 RESID 21 (D): HA 4.180 4.180 4.400 -0.220 RESID 21 (D): C 178.600 178.600 177.810 0.790 RESID 21 (D): CA 56.800 56.800 57.497 -0.697 RESID 21 (D): CB 39.500 39.500 40.847 -1.347 RESID 21 (D): H 8.630 8.630 8.561 0.069 RESID 22 (A): N 121.100 121.100 121.284 -0.184 RESID 22 (A): HA 3.850 3.850 4.126 -0.276 RESID 22 (A): C 180.100 180.100 179.503 0.597 RESID 22 (A): CA 54.500 54.500 54.979 -0.479 RESID 22 (A): CB 18.000 18.000 18.452 -0.452 RESID 22 (A): H 8.060 8.060 7.576 0.484 RESID 23 (S): N 115.000 115.000 114.621 0.379 RESID 23 (S): HA 3.620 3.620 3.446 0.174 RESID 23 (S): CA 62.000 62.000 61.798 0.202 RESID 23 (S): CB 61.800 61.800 62.918 -1.118 RESID 23 (S): H 7.440 7.440 8.569 -1.129 RESID 24 (T): HA 3.630 3.630 3.867 -0.237 RESID 24 (T): CA 66.300 66.300 66.826 -0.526 RESID 24 (T): CB 67.900 67.900 68.636 -0.736 RESID 25 (R): N 121.200 121.200 120.746 0.454 RESID 25 (R): HA 3.990 3.990 4.009 -0.019 RESID 25 (R): C 177.600 177.600 178.119 -0.519 RESID 25 (R): CA 58.900 58.900 59.760 -0.860 RESID 25 (R): CB 29.000 29.000 29.906 -0.906 RESID 25 (R): H 8.080 8.080 8.310 -0.230 RESID 26 (C): N 116.700 116.700 120.528 -3.828 RESID 26 (C): HA 3.890 3.890 4.143 -0.253 RESID 26 (C): C 177.700 177.700 176.704 0.996 RESID 26 (C): CA 60.400 60.400 62.419 -2.018 RESID 26 (C): CB 38.700 38.700 25.634 13.066 RESID 26 (C): H 7.390 7.390 8.454 -1.064 RESID 27 (L): N 121.800 121.800 120.474 1.326 RESID 27 (L): HA 3.470 3.470 4.067 -0.597 RESID 27 (L): C 178.500 178.500 179.015 -0.515 RESID 27 (L): CA 57.800 57.800 57.923 -0.123 RESID 27 (L): CB 41.200 41.200 41.456 -0.256 RESID 27 (L): H 7.630 7.630 8.278 -0.648 RESID 28 (D): N 118.800 118.800 118.910 -0.110 RESID 28 (D): HA 4.060 4.060 4.330 -0.270 RESID 28 (D): C 178.800 178.800 178.709 0.091 RESID 28 (D): CA 56.700 56.700 57.229 -0.529 RESID 28 (D): CB 40.700 40.700 41.031 -0.331 RESID 28 (D): H 7.990 7.990 8.055 -0.065 RESID 29 (E): N 116.600 116.600 118.142 -1.542 RESID 29 (E): HA 4.100 4.100 4.145 -0.045 RESID 29 (E): C 176.800 176.800 177.280 -0.480 RESID 29 (E): CA 56.800 56.800 58.468 -1.668 RESID 29 (E): CB 30.600 30.600 30.411 0.189 RESID 29 (E): H 7.770 7.770 8.029 -0.259 RESID 30 (N): N 117.400 117.400 117.692 -0.292 RESID 30 (N): HA 4.920 4.920 4.880 0.040 RESID 30 (N): C 174.600 174.600 174.142 0.458 RESID 30 (N): CA 52.900 52.900 51.937 0.963 RESID 30 (N): CB 38.900 38.900 38.766 0.134 RESID 30 (N): H 7.470 7.470 8.257 -0.787 RESID 31 (N): N 117.100 117.100 120.659 -3.559 RESID 31 (N): HA 4.140 4.140 4.399 -0.259 RESID 31 (N): C 174.400 174.400 174.707 -0.307 RESID 31 (N): CA 54.600 54.600 53.991 0.609 RESID 31 (N): CB 37.100 37.100 37.448 -0.348 RESID 31 (N): H 8.440 8.440 9.025 -0.585 RESID 32 (Y): N 110.300 110.300 115.198 -4.898 RESID 32 (Y): HA 3.400 3.400 4.048 -0.647 RESID 32 (Y): C 174.100 174.100 174.003 0.097 RESID 32 (Y): CA 59.200 59.200 58.030 1.170 RESID 32 (Y): CB 35.000 35.000 37.147 -2.147 RESID 32 (Y): H 8.640 8.640 8.117 0.523 RESID 33 (D): N 118.800 118.800 121.510 -2.710 RESID 33 (D): HA 4.560 4.560 4.572 -0.012 RESID 33 (D): C 175.800 175.800 176.294 -0.494 RESID 33 (D): CA 53.200 53.200 53.269 -0.069 RESID 33 (D): CB 40.800 40.800 39.612 1.188 RESID 33 (D): H 7.190 7.190 8.597 -1.407 RESID 34 (R): N 124.700 124.700 120.823 3.877 RESID 34 (R): HA 3.580 3.580 3.989 -0.409 RESID 34 (R): C 178.500 178.500 177.043 1.457 RESID 34 (R): CA 58.900 58.900 58.444 0.456 RESID 34 (R): CB 29.500 29.500 29.560 -0.060 RESID 34 (R): H 8.360 8.360 8.122 0.238 RESID 35 (E): N 118.400 118.400 118.398 0.002 RESID 35 (E): HA 4.050 4.050 4.266 -0.216 RESID 35 (E): C 179.700 179.700 179.347 0.353 RESID 35 (E): CA 58.200 58.200 57.910 0.290 RESID 35 (E): CB 28.300 28.300 29.784 -1.484 RESID 35 (E): H 8.260 8.260 7.700 0.560 RESID 36 (R): N 119.000 119.000 120.716 -1.716 RESID 36 (R): HA 4.190 4.190 4.207 -0.017 RESID 36 (R): C 177.800 177.800 178.131 -0.331 RESID 36 (R): CA 56.900 56.900 58.112 -1.212 RESID 36 (R): CB 29.400 29.400 30.359 -0.959 RESID 36 (R): H 7.730 7.730 8.178 -0.448 RESID 37 (C): N 114.000 114.000 118.033 -4.033 RESID 37 (C): HA 5.140 5.140 5.093 0.047 RESID 37 (C): C 176.000 176.000 175.588 0.412 RESID 37 (C): CA 53.800 53.800 57.444 -3.644 RESID 37 (C): CB 41.400 41.400 25.596 15.804 RESID 37 (C): H 7.300 7.300 8.000 -0.700 RESID 38 (S): N 119.100 119.100 117.912 1.188 RESID 38 (S): HA 4.190 4.190 4.337 -0.147 RESID 38 (S): CA 62.500 62.500 61.130 1.370 RESID 38 (S): H 7.730 7.730 7.771 -0.041 RESID 39 (T): HA 3.890 3.890 3.996 -0.106 RESID 39 (T): CA 65.700 65.700 65.774 -0.074 RESID 39 (T): CB 67.700 67.700 68.613 -0.913 RESID 40 (Y): N 120.300 120.300 121.434 -1.134 RESID 40 (Y): HA 3.940 3.940 4.314 -0.374 RESID 40 (Y): C 179.700 179.700 177.967 1.733 RESID 40 (Y): CA 61.700 61.700 60.841 0.859 RESID 40 (Y): CB 37.400 37.400 37.981 -0.581 RESID 40 (Y): H 7.190 7.190 7.879 -0.689 RESID 41 (F): N 120.200 120.200 119.961 0.239 RESID 41 (F): HA 4.370 4.370 4.102 0.268 RESID 41 (F): C 178.400 178.400 177.359 1.041 RESID 41 (F): CA 61.800 61.800 60.243 1.557 RESID 41 (F): CB 38.200 38.200 38.967 -0.767 RESID 41 (F): H 7.640 7.640 7.838 -0.198 RESID 42 (L): N 121.600 121.600 121.725 -0.125 RESID 42 (L): HA 4.100 4.100 3.753 0.347 RESID 42 (L): C 178.000 178.000 177.890 0.110 RESID 42 (L): CA 57.600 57.600 58.395 -0.795 RESID 42 (L): CB 41.300 41.300 41.563 -0.263 RESID 42 (L): H 8.320 8.320 8.589 -0.269 RESID 43 (R): N 118.200 118.200 118.042 0.158 RESID 43 (R): HA 4.140 4.140 3.941 0.199 RESID 43 (R): C 178.600 178.600 178.299 0.301 RESID 43 (R): CA 60.700 60.700 59.380 1.320 RESID 43 (R): CB 29.000 29.000 30.197 -1.196 RESID 43 (R): H 7.700 7.700 8.346 -0.646 RESID 44 (Y): N 117.700 117.700 120.942 -3.242 RESID 44 (Y): HA 3.950 3.950 4.125 -0.175 RESID 44 (Y): C 178.500 178.500 176.714 1.786 RESID 44 (Y): CA 62.200 62.200 61.287 0.913 RESID 44 (Y): CB 37.600 37.600 38.490 -0.891 RESID 44 (Y): H 7.660 7.660 8.328 -0.668 RESID 46 (N): N 117.700 117.700 118.076 -0.376 RESID 46 (N): HA 4.340 4.340 4.424 -0.084 RESID 46 (N): C 177.800 177.800 177.634 0.166 RESID 46 (N): CA 55.100 55.100 55.837 -0.737 RESID 46 (N): CB 37.200 37.200 37.843 -0.643 RESID 46 (N): H 8.640 8.640 8.477 0.163 RESID 47 (C): N 124.800 124.800 120.407 4.393 RESID 47 (C): HA 2.620 2.620 4.110 -1.490 RESID 47 (C): C 175.500 175.500 176.313 -0.813 RESID 47 (C): CA 59.600 59.600 62.202 -2.602 RESID 47 (C): CB 41.800 41.800 25.745 16.055 RESID 47 (C): H 8.280 8.280 8.120 0.160 RESID 48 (R): N 121.100 121.100 119.925 1.175 RESID 48 (R): HA 3.690 3.690 4.168 -0.478 RESID 48 (R): C 179.600 179.600 178.411 1.189 RESID 48 (R): CA 57.200 57.200 58.541 -1.341 RESID 48 (R): CB 28.200 28.200 28.725 -0.525 RESID 48 (R): H 8.000 8.000 7.806 0.194 RESID 49 (R): N 118.800 118.800 120.862 -2.062 RESID 49 (R): HA 3.880 3.880 4.000 -0.120 RESID 49 (R): C 178.900 178.900 178.302 0.598 RESID 49 (R): CA 59.400 59.400 59.623 -0.223 RESID 49 (R): CB 29.800 29.800 29.997 -0.198 RESID 49 (R): H 8.150 8.150 8.471 -0.321 RESID 50 (F): N 121.000 121.000 121.318 -0.318 RESID 50 (F): HA 3.940 3.940 4.069 -0.129 RESID 50 (F): C 178.300 178.300 176.866 1.434 RESID 50 (F): CA 61.800 61.800 61.924 -0.124 RESID 50 (F): CB 38.200 38.200 38.820 -0.620 RESID 50 (F): H 7.890 7.890 8.102 -0.212 RESID 51 (W): N 118.900 118.900 118.008 0.892 RESID 51 (W): HA 4.210 4.210 4.142 0.068 RESID 51 (W): C 178.200 178.200 178.544 -0.344 RESID 51 (W): CA 59.900 59.900 60.466 -0.566 RESID 51 (W): CB 28.800 28.800 29.347 -0.547 RESID 51 (W): H 8.060 8.060 7.735 0.325 RESID 52 (N): N 118.400 118.400 118.160 0.240 RESID 52 (N): HA 4.470 4.470 4.452 0.018 RESID 52 (N): C 178.000 178.000 177.893 0.107 RESID 52 (N): CA 55.900 55.900 56.286 -0.386 RESID 52 (N): CB 37.500 37.500 37.672 -0.172 RESID 52 (N): H 8.550 8.550 8.796 -0.246 RESID 53 (S): N 116.000 116.000 117.484 -1.484 RESID 53 (S): HA 3.800 3.800 4.121 -0.321 RESID 53 (S): C 176.500 176.500 176.436 0.064 RESID 53 (S): CA 62.100 62.100 61.709 0.391 RESID 53 (S): CB 61.400 61.400 62.996 -1.597 RESID 53 (S): H 7.570 7.570 8.081 -0.511 RESID 54 (I): N 124.700 124.700 122.411 2.289 RESID 54 (I): HA 3.670 3.670 3.707 -0.037 RESID 54 (I): C 178.100 178.100 177.775 0.325 RESID 54 (I): CA 62.200 62.200 63.882 -1.682 RESID 54 (I): CB 35.900 35.900 36.680 -0.780 RESID 54 (I): H 7.020 7.020 8.050 -1.030 RESID 55 (V): N 121.600 121.600 121.633 -0.033 RESID 55 (V): HA 3.880 3.880 3.718 0.162 RESID 55 (V): C 178.300 178.300 178.597 -0.297 RESID 55 (V): CA 65.700 65.700 66.692 -0.992 RESID 55 (V): CB 31.500 31.500 31.063 0.437 RESID 55 (V): H 8.540 8.540 8.595 -0.055 RESID 56 (M): N 116.300 116.300 118.028 -1.728 RESID 56 (M): HA 3.920 3.920 3.955 -0.035 RESID 56 (M): C 179.200 179.200 178.862 0.338 RESID 56 (M): CA 58.400 58.400 57.342 1.058 RESID 56 (M): CB 31.800 31.800 31.046 0.754 RESID 56 (M): H 7.860 7.860 8.133 -0.273 RESID 57 (Q): N 119.900 119.900 117.543 2.357 RESID 57 (Q): HA 3.910 3.910 4.062 -0.152 RESID 57 (Q): C 178.300 178.300 178.034 0.266 RESID 57 (Q): CA 59.000 59.000 57.900 1.100 RESID 57 (Q): CB 28.400 28.400 28.242 0.158 RESID 57 (Q): H 7.610 7.610 8.334 -0.724 RESID 58 (R): N 121.500 121.500 118.257 3.243 RESID 58 (R): HA 3.900 3.900 4.333 -0.433 RESID 58 (R): C 179.300 179.300 178.281 1.019 RESID 58 (R): CA 60.100 60.100 58.243 1.857 RESID 58 (R): CB 29.500 29.500 30.748 -1.248 RESID 58 (R): H 8.480 8.480 8.004 0.476 RESID 59 (R): N 119.000 119.000 119.890 -0.890 RESID 59 (R): HA 3.330 3.330 3.151 0.179 RESID 59 (R): C 179.800 179.800 177.363 2.437 RESID 59 (R): CA 59.100 59.100 57.989 1.111 RESID 59 (R): CB 29.500 29.500 29.419 0.081 RESID 59 (R): H 8.650 8.650 7.902 0.748 RESID 60 (K): N 120.000 120.000 117.710 2.290 RESID 60 (K): HA 3.870 3.870 4.020 -0.150 RESID 60 (K): C 178.000 178.000 177.964 0.036 RESID 60 (K): CA 58.900 58.900 58.527 0.373 RESID 60 (K): CB 31.800 31.800 31.719 0.081 RESID 60 (K): H 7.700 7.700 7.657 0.043 RESID 61 (N): N 114.100 114.100 114.951 -0.851 RESID 61 (N): HA 4.680 4.680 4.788 -0.108 RESID 61 (N): C 175.100 175.100 175.757 -0.657 RESID 61 (N): CA 53.100 53.100 53.324 -0.224 RESID 61 (N): CB 39.100 39.100 39.350 -0.250 RESID 61 (N): H 7.730 7.730 7.668 0.062 RESID 62 (G): N 110.900 110.900 107.391 3.509 RESID 62 (G): C 174.000 174.000 174.592 -0.592 RESID 62 (G): CA 46.600 46.600 46.700 -0.100 RESID 62 (G): H 7.850 7.850 7.811 0.039 RESID 63 (V): N 124.100 124.100 119.030 5.070 RESID 63 (V): HA 3.760 3.760 4.075 -0.315 RESID 63 (V): C 172.600 172.600 175.930 -3.330 RESID 63 (V): CA 62.400 62.400 63.559 -1.159 RESID 63 (V): CB 32.100 32.100 32.931 -0.831 RESID 63 (V): H 8.540 8.540 8.279 0.261 RESID 64 (K): N 122.100 122.100 120.824 1.276 RESID 64 (K): HA 3.990 3.990 4.617 -0.627 RESID 64 (K): C 175.600 175.600 174.154 1.446 RESID 64 (K): CA 52.700 52.700 53.003 -0.303 RESID 64 (K): CB 33.100 33.100 31.893 1.207 RESID 64 (K): H 7.670 7.670 8.040 -0.370 RESID 65 (P): HA 4.140 4.140 4.035 0.104 RESID 65 (P): CA 61.300 61.300 62.935 -1.635 RESID 65 (P): CB 32.700 32.700 31.670 1.030 RESID 66 (F): N 123.500 123.500 123.228 0.272 RESID 66 (F): HA 4.580 4.580 4.306 0.274 RESID 66 (F): C 176.100 176.100 176.764 -0.664 RESID 66 (F): CA 59.000 59.000 57.924 1.076 RESID 66 (F): CB 37.000 37.000 38.494 -1.494 RESID 66 (F): H 8.160 8.160 7.704 0.456 RESID 67 (M): N 114.700 114.700 120.169 -5.469 RESID 67 (M): HA 5.110 5.110 4.468 0.642 RESID 67 (M): C 173.300 173.300 174.979 -1.679 RESID 67 (M): CA 50.300 50.300 53.494 -3.194 RESID 67 (M): CB 29.900 29.900 31.252 -1.352 RESID 67 (M): H 7.830 7.830 7.914 -0.084 RESID 68 (P): HA 4.250 4.250 4.551 -0.301 RESID 68 (P): CA 61.900 61.900 62.341 -0.441 RESID 68 (P): CB 30.800 30.800 32.510 -1.710 RESID 69 (T): N 111.100 111.100 114.313 -3.213 RESID 69 (T): HA 4.030 4.030 4.375 -0.345 RESID 69 (T): C 175.000 175.000 175.943 -0.943 RESID 69 (T): CA 61.100 61.100 60.193 0.907 RESID 69 (T): CB 70.400 70.400 70.071 0.329 RESID 69 (T): H 8.260 8.260 8.432 -0.172 RESID 70 (A): N 123.100 123.100 125.257 -2.157 RESID 70 (A): HA 3.520 3.520 3.938 -0.418 RESID 70 (A): C 179.900 179.900 179.373 0.527 RESID 70 (A): CA 56.300 56.300 55.541 0.759 RESID 70 (A): CB 17.400 17.400 18.140 -0.740 RESID 70 (A): H 8.900 8.900 8.626 0.274 RESID 71 (A): N 118.600 118.600 119.939 -1.339 RESID 71 (A): HA 4.060 4.060 4.135 -0.075 RESID 71 (A): C 180.800 180.800 180.093 0.707 RESID 71 (A): CA 54.500 54.500 54.602 -0.102 RESID 71 (A): CB 17.700 17.700 18.360 -0.660 RESID 71 (A): H 8.510 8.510 8.453 0.057 RESID 72 (E): N 118.700 118.700 119.736 -1.036 RESID 72 (E): HA 4.020 4.020 4.010 0.010 RESID 72 (E): C 179.700 179.700 178.904 0.796 RESID 72 (E): CA 58.700 58.700 59.570 -0.870 RESID 72 (E): CB 30.100 30.100 29.506 0.594 RESID 72 (E): H 7.180 7.180 7.862 -0.682 RESID 73 (R): N 119.100 119.100 119.697 -0.597 RESID 73 (R): HA 4.020 4.020 4.085 -0.065 RESID 73 (R): C 178.200 178.200 178.569 -0.369 RESID 73 (R): CA 61.000 61.000 59.538 1.462 RESID 73 (R): CB 28.200 28.200 30.207 -2.007 RESID 73 (R): H 8.850 8.850 8.497 0.353 RESID 74 (D): N 117.900 117.900 118.717 -0.817 RESID 74 (D): HA 4.430 4.430 4.415 0.015 RESID 74 (D): C 178.900 178.900 178.215 0.685 RESID 74 (D): CA 57.400 57.400 57.740 -0.340 RESID 74 (D): CB 40.200 40.200 40.797 -0.597 RESID 74 (D): H 7.700 7.700 8.313 -0.613 RESID 75 (E): N 119.300 119.300 119.293 0.007 RESID 75 (E): HA 4.020 4.020 4.112 -0.092 RESID 75 (E): C 179.400 179.400 179.367 0.033 RESID 75 (E): CA 58.500 58.500 58.881 -0.381 RESID 75 (E): CB 29.000 29.000 29.417 -0.417 RESID 75 (E): H 7.200 7.200 8.059 -0.860 RESID 76 (I): N 122.800 122.800 121.448 1.352 RESID 76 (I): HA 3.750 3.750 3.835 -0.085 RESID 76 (I): C 178.800 178.800 178.113 0.687 RESID 76 (I): CA 65.200 65.200 65.423 -0.223 RESID 76 (I): CB 38.800 38.800 38.279 0.521 RESID 76 (I): H 8.360 8.360 8.427 -0.067 RESID 77 (L): N 118.200 118.200 120.692 -2.492 RESID 77 (L): HA 4.000 4.000 3.963 0.037 RESID 77 (L): C 180.100 180.100 179.665 0.435 RESID 77 (L): CA 57.600 57.600 58.149 -0.549 RESID 77 (L): CB 41.400 41.400 41.578 -0.178 RESID 77 (L): H 8.590 8.590 8.394 0.196 RESID 78 (R): N 119.400 119.400 118.811 0.589 RESID 78 (R): HA 3.970 3.970 4.109 -0.139 RESID 78 (R): C 178.700 178.700 177.959 0.741 RESID 78 (R): CA 58.800 58.800 58.685 0.115 RESID 78 (R): CB 29.900 29.900 30.193 -0.293 RESID 78 (R): H 7.910 7.910 8.357 -0.447 RESID 79 (A): N 120.100 120.100 121.877 -1.777 RESID 79 (A): HA 4.100 4.100 4.191 -0.091 RESID 79 (A): C 179.400 179.400 179.107 0.293 RESID 79 (A): CA 53.600 53.600 54.287 -0.687 RESID 79 (A): CB 18.200 18.200 18.784 -0.584 RESID 79 (A): H 7.660 7.660 7.691 -0.031 RESID 80 (V): N 115.400 115.400 116.912 -1.512 RESID 80 (V): HA 3.900 3.900 3.948 -0.048 RESID 80 (V): C 177.100 177.100 177.607 -0.507 RESID 80 (V): CA 63.700 63.700 64.673 -0.973 RESID 80 (V): CB 31.500 31.500 31.919 -0.419 RESID 80 (V): H 7.490 7.490 8.168 -0.678 RESID 81 (G): N 107.500 107.500 107.661 -0.161 RESID 81 (G): C 173.300 173.300 174.036 -0.736 RESID 81 (G): CA 45.300 45.300 45.543 -0.243 RESID 81 (G): H 7.450 7.450 8.204 -0.754 RESID 82 (N): N 120.400 120.400 117.119 3.281 RESID 82 (N): HA 4.390 4.390 4.796 -0.406 RESID 82 (N): C 174.300 174.300 173.524 0.776 RESID 82 (N): CA 52.100 52.100 51.562 0.538 RESID 82 (N): CB 39.000 39.000 40.419 -1.419 RESID 82 (N): H 7.860 7.860 7.592 0.268 RESID 83 (M): N 121.800 121.800 120.572 1.228 RESID 83 (M): HA 4.340 4.340 4.185 0.155 RESID 83 (M): C 176.500 176.500 175.285 1.215 RESID 83 (M): CA 52.500 52.500 53.442 -0.942 RESID 83 (M): CB 30.900 30.900 32.962 -2.062 RESID 83 (M): H 8.370 8.370 8.330 0.040 RESID 84 (P): HA 4.150 4.150 4.005 0.145 RESID 84 (P): CA 62.800 62.800 63.058 -0.258 RESID 84 (P): CB 31.000 31.000 30.496 0.504 N HA C CA CB H RESID 16 (C): -2.534 1.030 -1.036 -5.161 18.510 -0.325 RESID 17 (L): -2.896 -0.084 0.139 0.021 0.362 -0.557 RESID 18 (S): 0.444 -0.088 0.927 0.204 -0.916 0.198 RESID 19 (E): 2.337 -0.514 1.314 2.460 -1.345 1.865 RESID 20 (S): 1.754 -0.551 1.088 -0.878 -1.385 0.159 RESID 21 (D): 0.871 -0.220 0.790 -0.697 -1.347 0.069 RESID 22 (A): -0.184 -0.276 0.597 -0.479 -0.452 0.484 RESID 23 (S): 0.379 0.174 ----- 0.202 -1.118 -1.129 RESID 24 (T): ----- -0.237 ----- -0.526 -0.736 ----- RESID 25 (R): 0.454 -0.019 -0.519 -0.860 -0.906 -0.230 RESID 26 (C): -3.828 -0.253 0.996 -2.018 13.066 -1.064 RESID 27 (L): 1.326 -0.597 -0.515 -0.123 -0.256 -0.648 RESID 28 (D): -0.110 -0.270 0.091 -0.529 -0.331 -0.065 RESID 29 (E): -1.542 -0.045 -0.480 -1.668 0.189 -0.259 RESID 30 (N): -0.292 0.040 0.458 0.963 0.134 -0.787 RESID 31 (N): -3.559 -0.259 -0.307 0.609 -0.348 -0.585 RESID 32 (Y): -4.898 -0.647 0.097 1.170 -2.147 0.523 RESID 33 (D): -2.710 -0.012 -0.494 -0.069 1.188 -1.407 RESID 34 (R): 3.877 -0.409 1.457 0.456 -0.060 0.238 RESID 35 (E): 0.002 -0.216 0.353 0.290 -1.484 0.560 RESID 36 (R): -1.716 -0.017 -0.331 -1.212 -0.959 -0.448 RESID 37 (C): -4.033 0.047 0.412 -3.644 15.804 -0.700 RESID 38 (S): 1.188 -0.147 ----- 1.370 ----- -0.041 RESID 39 (T): ----- -0.106 ----- -0.074 -0.913 ----- RESID 40 (Y): -1.134 -0.374 1.733 0.859 -0.581 -0.689 RESID 41 (F): 0.239 0.268 1.041 1.557 -0.767 -0.198 RESID 42 (L): -0.125 0.347 0.110 -0.795 -0.263 -0.269 RESID 43 (R): 0.158 0.199 0.301 1.320 -1.196 -0.646 RESID 44 (Y): -3.242 -0.175 1.786 0.913 -0.891 -0.668 RESID 46 (N): -0.376 -0.084 0.166 -0.737 -0.643 0.163 RESID 47 (C): 4.393 -1.490 -0.813 -2.602 16.055 0.160 RESID 48 (R): 1.175 -0.478 1.189 -1.341 -0.525 0.194 RESID 49 (R): -2.062 -0.120 0.598 -0.223 -0.198 -0.321 RESID 50 (F): -0.318 -0.129 1.434 -0.124 -0.620 -0.212 RESID 51 (W): 0.892 0.068 -0.344 -0.566 -0.547 0.325 RESID 52 (N): 0.240 0.018 0.107 -0.386 -0.172 -0.246 RESID 53 (S): -1.484 -0.321 0.064 0.391 -1.597 -0.511 RESID 54 (I): 2.289 -0.037 0.325 -1.682 -0.780 -1.030 RESID 55 (V): -0.033 0.162 -0.297 -0.992 0.437 -0.055 RESID 56 (M): -1.728 -0.035 0.338 1.058 0.754 -0.273 RESID 57 (Q): 2.357 -0.152 0.266 1.100 0.158 -0.724 RESID 58 (R): 3.243 -0.433 1.019 1.857 -1.248 0.476 RESID 59 (R): -0.890 0.179 2.437 1.111 0.081 0.748 RESID 60 (K): 2.290 -0.150 0.036 0.373 0.081 0.043 RESID 61 (N): -0.851 -0.108 -0.657 -0.224 -0.250 0.062 RESID 62 (G): 3.509 ----- -0.592 -0.100 ----- 0.039 RESID 63 (V): 5.070 -0.315 -3.330 -1.159 -0.831 0.261 RESID 64 (K): 1.276 -0.627 1.446 -0.303 1.207 -0.370 RESID 65 (P): ----- 0.104 ----- -1.635 1.030 ----- RESID 66 (F): 0.272 0.274 -0.664 1.076 -1.494 0.456 RESID 67 (M): -5.469 0.642 -1.679 -3.194 -1.352 -0.084 RESID 68 (P): ----- -0.301 ----- -0.441 -1.710 ----- RESID 69 (T): -3.213 -0.345 -0.943 0.907 0.329 -0.172 RESID 70 (A): -2.157 -0.418 0.527 0.759 -0.740 0.274 RESID 71 (A): -1.339 -0.075 0.707 -0.102 -0.660 0.057 RESID 72 (E): -1.036 0.010 0.796 -0.870 0.594 -0.682 RESID 73 (R): -0.597 -0.065 -0.369 1.462 -2.007 0.353 RESID 74 (D): -0.817 0.015 0.685 -0.340 -0.597 -0.613 RESID 75 (E): 0.007 -0.092 0.033 -0.381 -0.417 -0.860 RESID 76 (I): 1.352 -0.085 0.687 -0.223 0.521 -0.067 RESID 77 (L): -2.492 0.037 0.435 -0.549 -0.178 0.196 RESID 78 (R): 0.589 -0.139 0.741 0.115 -0.293 -0.447 RESID 79 (A): -1.777 -0.091 0.293 -0.687 -0.584 -0.031 RESID 80 (V): -1.512 -0.048 -0.507 -0.973 -0.419 -0.678 RESID 81 (G): -0.161 ----- -0.736 -0.243 ----- -0.754 RESID 82 (N): 3.281 -0.406 0.776 0.538 -1.419 0.268 RESID 83 (M): 1.228 0.155 1.215 -0.942 -2.062 0.040 RESID 84 (P): ----- 0.145 ----- -0.258 0.504 ----- DATA CS_STAT_INFO N RMS: 2.215 ppm Count: 63 Average Difference: 0.232 +/- 2.220 ppm DATA CS_STAT_INFO HA RMS: 0.344 ppm Count: 71 Average Difference: 0.107 +/- 0.329 ppm DATA CS_STAT_INFO C RMS: 0.944 ppm Count: 61 Average Difference: -0.252 +/- 0.917 ppm DATA CS_STAT_INFO CA RMS: 1.282 ppm Count: 69 Average Difference: 0.231 +/- 1.270 ppm DATA CS_STAT_INFO CB RMS: 4.035 ppm Count: 66 Average Difference: -0.468 +/- 4.038 ppm DATA CS_STAT_INFO HN RMS: 0.557 ppm Count: 63 Average Difference: 0.169 +/- 0.536 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 15 (P): HA 4.250 4.250 3.992 0.258 RESID 15 (P): CA 63.100 63.100 62.563 0.537 RESID 15 (P): CB 32.100 32.100 32.199 -0.099 RESID 16 (C): N 118.700 118.700 123.591 -4.891 RESID 16 (C): HA 5.510 5.510 4.566 0.944 RESID 16 (C): C 175.400 175.400 176.376 -0.976 RESID 16 (C): CA 53.700 53.700 59.564 -5.864 RESID 16 (C): CB 43.400 43.400 25.241 18.159 RESID 16 (C): H 7.980 7.980 8.397 -0.417 RESID 17 (L): N 122.400 122.400 126.880 -4.480 RESID 17 (L): HA 3.970 3.970 4.161 -0.191 RESID 17 (L): C 178.700 178.700 178.371 0.329 RESID 17 (L): CA 58.000 58.000 57.760 0.241 RESID 17 (L): CB 41.900 41.900 41.378 0.522 RESID 17 (L): H 7.420 7.420 8.032 -0.612 RESID 18 (S): N 114.700 114.700 114.950 -0.250 RESID 18 (S): HA 4.120 4.120 4.201 -0.081 RESID 18 (S): C 177.700 177.700 177.230 0.470 RESID 18 (S): CA 62.000 62.000 62.312 -0.312 RESID 18 (S): CB 62.000 62.000 62.562 -0.562 RESID 18 (S): H 8.810 8.810 8.486 0.324 RESID 19 (E): N 123.500 123.500 122.249 1.251 RESID 19 (E): HA 3.990 3.990 4.447 -0.457 RESID 19 (E): C 180.300 180.300 178.890 1.410 RESID 19 (E): CA 60.800 60.800 58.674 2.126 RESID 19 (E): CB 28.100 28.100 29.554 -1.454 RESID 19 (E): H 9.690 9.690 7.962 1.728 RESID 20 (S): N 118.100 118.100 116.048 2.052 RESID 20 (S): HA 3.670 3.670 4.156 -0.486 RESID 20 (S): C 177.600 177.600 176.443 1.157 RESID 20 (S): CA 60.900 60.900 61.545 -0.645 RESID 20 (S): CB 61.900 61.900 62.996 -1.097 RESID 20 (S): H 8.590 8.590 8.232 0.358 RESID 21 (D): N 122.700 122.700 122.221 0.479 RESID 21 (D): HA 4.180 4.180 4.397 -0.217 RESID 21 (D): C 178.600 178.600 177.830 0.770 RESID 21 (D): CA 56.800 56.800 57.464 -0.664 RESID 21 (D): CB 39.500 39.500 40.901 -1.401 RESID 21 (D): H 8.630 8.630 8.474 0.156 RESID 22 (A): N 121.100 121.100 121.496 -0.396 RESID 22 (A): HA 3.850 3.850 4.100 -0.250 RESID 22 (A): C 180.100 180.100 179.611 0.489 RESID 22 (A): CA 54.500 54.500 55.135 -0.635 RESID 22 (A): CB 18.000 18.000 18.410 -0.410 RESID 22 (A): H 8.060 8.060 7.866 0.194 RESID 23 (S): N 115.000 115.000 113.825 1.175 RESID 23 (S): HA 3.620 3.620 3.604 0.016 RESID 23 (S): CA 62.000 62.000 61.612 0.388 RESID 23 (S): CB 61.800 61.800 62.983 -1.183 RESID 23 (S): H 7.440 7.440 8.435 -0.995 RESID 24 (T): HA 3.630 3.630 3.846 -0.216 RESID 24 (T): CA 66.300 66.300 66.674 -0.374 RESID 24 (T): CB 67.900 67.900 68.452 -0.552 RESID 25 (R): N 121.200 121.200 120.791 0.409 RESID 25 (R): HA 3.990 3.990 4.170 -0.180 RESID 25 (R): C 177.600 177.600 178.551 -0.951 RESID 25 (R): CA 58.900 58.900 58.808 0.092 RESID 25 (R): CB 29.000 29.000 29.515 -0.515 RESID 25 (R): H 8.080 8.080 8.397 -0.317 RESID 26 (C): N 116.700 116.700 120.914 -4.214 RESID 26 (C): HA 3.890 3.890 4.126 -0.236 RESID 26 (C): C 177.700 177.700 176.498 1.202 RESID 26 (C): CA 60.400 60.400 62.071 -1.671 RESID 26 (C): CB 38.700 38.700 25.517 13.183 RESID 26 (C): H 7.390 7.390 8.221 -0.831 RESID 27 (L): N 121.800 121.800 119.989 1.811 RESID 27 (L): HA 3.470 3.470 4.028 -0.558 RESID 27 (L): C 178.500 178.500 178.810 -0.310 RESID 27 (L): CA 57.800 57.800 57.506 0.294 RESID 27 (L): CB 41.200 41.200 41.336 -0.136 RESID 27 (L): H 7.630 7.630 8.442 -0.812 RESID 28 (D): N 118.800 118.800 118.543 0.257 RESID 28 (D): HA 4.060 4.060 4.344 -0.284 RESID 28 (D): C 178.800 178.800 178.372 0.428 RESID 28 (D): CA 56.700 56.700 56.805 -0.105 RESID 28 (D): CB 40.700 40.700 41.146 -0.446 RESID 28 (D): H 7.990 7.990 7.999 -0.009 RESID 29 (E): N 116.600 116.600 118.565 -1.965 RESID 29 (E): HA 4.100 4.100 4.115 -0.015 RESID 29 (E): C 176.800 176.800 177.214 -0.414 RESID 29 (E): CA 56.800 56.800 58.736 -1.936 RESID 29 (E): CB 30.600 30.600 30.398 0.203 RESID 29 (E): H 7.770 7.770 7.990 -0.220 RESID 30 (N): N 117.400 117.400 118.010 -0.610 RESID 30 (N): HA 4.920 4.920 4.860 0.060 RESID 30 (N): C 174.600 174.600 174.401 0.199 RESID 30 (N): CA 52.900 52.900 51.880 1.020 RESID 30 (N): CB 38.900 38.900 38.100 0.800 RESID 30 (N): H 7.470 7.470 8.286 -0.816 RESID 31 (N): N 117.100 117.100 120.276 -3.176 RESID 31 (N): HA 4.140 4.140 4.381 -0.241 RESID 31 (N): C 174.400 174.400 174.531 -0.131 RESID 31 (N): CA 54.600 54.600 54.014 0.586 RESID 31 (N): CB 37.100 37.100 37.556 -0.456 RESID 31 (N): H 8.440 8.440 9.121 -0.681 RESID 32 (Y): N 110.300 110.300 113.383 -3.083 RESID 32 (Y): HA 3.400 3.400 4.121 -0.721 RESID 32 (Y): C 174.100 174.100 175.049 -0.949 RESID 32 (Y): CA 59.200 59.200 58.754 0.446 RESID 32 (Y): CB 35.000 35.000 36.433 -1.433 RESID 32 (Y): H 8.640 8.640 8.226 0.414 RESID 33 (D): N 118.800 118.800 122.018 -3.218 RESID 33 (D): HA 4.560 4.560 4.716 -0.156 RESID 33 (D): C 175.800 175.800 176.350 -0.550 RESID 33 (D): CA 53.200 53.200 53.354 -0.154 RESID 33 (D): CB 40.800 40.800 39.363 1.437 RESID 33 (D): H 7.190 7.190 8.456 -1.266 RESID 34 (R): N 124.700 124.700 120.719 3.981 RESID 34 (R): HA 3.580 3.580 4.029 -0.449 RESID 34 (R): C 178.500 178.500 177.740 0.760 RESID 34 (R): CA 58.900 58.900 59.081 -0.180 RESID 34 (R): CB 29.500 29.500 29.806 -0.306 RESID 34 (R): H 8.360 8.360 8.411 -0.051 RESID 35 (E): N 118.400 118.400 120.634 -2.234 RESID 35 (E): HA 4.050 4.050 4.237 -0.187 RESID 35 (E): C 179.700 179.700 179.538 0.162 RESID 35 (E): CA 58.200 58.200 58.979 -0.779 RESID 35 (E): CB 28.300 28.300 29.488 -1.188 RESID 35 (E): H 8.260 8.260 8.066 0.194 RESID 36 (R): N 119.000 119.000 119.827 -0.827 RESID 36 (R): HA 4.190 4.190 4.212 -0.022 RESID 36 (R): C 177.800 177.800 178.390 -0.590 RESID 36 (R): CA 56.900 56.900 58.293 -1.393 RESID 36 (R): CB 29.400 29.400 30.237 -0.837 RESID 36 (R): H 7.730 7.730 8.062 -0.332 RESID 37 (C): N 114.000 114.000 118.063 -4.063 RESID 37 (C): HA 5.140 5.140 4.911 0.229 RESID 37 (C): C 176.000 176.000 175.990 0.010 RESID 37 (C): CA 53.800 53.800 57.728 -3.928 RESID 37 (C): CB 41.400 41.400 25.899 15.501 RESID 37 (C): H 7.300 7.300 8.093 -0.793 RESID 38 (S): N 119.100 119.100 117.797 1.303 RESID 38 (S): HA 4.190 4.190 4.370 -0.180 RESID 38 (S): CA 62.500 62.500 62.398 0.102 RESID 38 (S): H 7.730 7.730 7.950 -0.220 RESID 39 (T): HA 3.890 3.890 4.161 -0.271 RESID 39 (T): CA 65.700 65.700 65.724 -0.024 RESID 39 (T): CB 67.700 67.700 68.832 -1.132 RESID 40 (Y): N 120.300 120.300 121.015 -0.715 RESID 40 (Y): HA 3.940 3.940 4.322 -0.382 RESID 40 (Y): C 179.700 179.700 177.926 1.774 RESID 40 (Y): CA 61.700 61.700 60.949 0.751 RESID 40 (Y): CB 37.400 37.400 37.836 -0.436 RESID 40 (Y): H 7.190 7.190 8.146 -0.956 RESID 41 (F): N 120.200 120.200 119.675 0.525 RESID 41 (F): HA 4.370 4.370 4.300 0.070 RESID 41 (F): C 178.400 178.400 177.439 0.961 RESID 41 (F): CA 61.800 61.800 59.947 1.853 RESID 41 (F): CB 38.200 38.200 39.022 -0.822 RESID 41 (F): H 7.640 7.640 7.849 -0.209 RESID 42 (L): N 121.600 121.600 122.278 -0.678 RESID 42 (L): HA 4.100 4.100 3.883 0.217 RESID 42 (L): C 178.000 178.000 178.006 -0.006 RESID 42 (L): CA 57.600 57.600 58.366 -0.766 RESID 42 (L): CB 41.300 41.300 41.632 -0.332 RESID 42 (L): H 8.320 8.320 8.664 -0.344 RESID 43 (R): N 118.200 118.200 118.638 -0.438 RESID 43 (R): HA 4.140 4.140 3.934 0.206 RESID 43 (R): C 178.600 178.600 178.706 -0.106 RESID 43 (R): CA 60.700 60.700 59.843 0.857 RESID 43 (R): CB 29.000 29.000 29.968 -0.968 RESID 43 (R): H 7.700 7.700 8.224 -0.524 RESID 44 (Y): N 117.700 117.700 121.498 -3.798 RESID 44 (Y): HA 3.950 3.950 4.113 -0.163 RESID 44 (Y): C 178.500 178.500 177.215 1.285 RESID 44 (Y): CA 62.200 62.200 61.879 0.321 RESID 44 (Y): CB 37.600 37.600 38.469 -0.869 RESID 44 (Y): H 7.660 7.660 8.449 -0.789 RESID 46 (N): N 117.700 117.700 117.629 0.071 RESID 46 (N): HA 4.340 4.340 4.492 -0.152 RESID 46 (N): C 177.800 177.800 177.903 -0.103 RESID 46 (N): CA 55.100 55.100 55.789 -0.690 RESID 46 (N): CB 37.200 37.200 38.115 -0.915 RESID 46 (N): H 8.640 8.640 8.345 0.295 RESID 47 (C): N 124.800 124.800 120.621 4.179 RESID 47 (C): HA 2.620 2.620 3.889 -1.269 RESID 47 (C): C 175.500 175.500 176.138 -0.638 RESID 47 (C): CA 59.600 59.600 61.953 -2.353 RESID 47 (C): CB 41.800 41.800 25.752 16.048 RESID 47 (C): H 8.280 8.280 8.335 -0.055 RESID 48 (R): N 121.100 121.100 120.526 0.574 RESID 48 (R): HA 3.690 3.690 4.227 -0.537 RESID 48 (R): C 179.600 179.600 178.536 1.064 RESID 48 (R): CA 57.200 57.200 58.123 -0.923 RESID 48 (R): CB 28.200 28.200 28.649 -0.449 RESID 48 (R): H 8.000 8.000 7.962 0.038 RESID 49 (R): N 118.800 118.800 120.152 -1.352 RESID 49 (R): HA 3.880 3.880 4.006 -0.126 RESID 49 (R): C 178.900 178.900 177.845 1.055 RESID 49 (R): CA 59.400 59.400 59.778 -0.378 RESID 49 (R): CB 29.800 29.800 30.010 -0.210 RESID 49 (R): H 8.150 8.150 8.536 -0.386 RESID 50 (F): N 121.000 121.000 120.575 0.425 RESID 50 (F): HA 3.940 3.940 4.063 -0.123 RESID 50 (F): C 178.300 178.300 176.996 1.304 RESID 50 (F): CA 61.800 61.800 61.827 -0.027 RESID 50 (F): CB 38.200 38.200 38.658 -0.458 RESID 50 (F): H 7.890 7.890 7.730 0.160 RESID 51 (W): N 118.900 118.900 117.756 1.144 RESID 51 (W): HA 4.210 4.210 4.157 0.053 RESID 51 (W): C 178.200 178.200 178.595 -0.395 RESID 51 (W): CA 59.900 59.900 60.280 -0.380 RESID 51 (W): CB 28.800 28.800 29.326 -0.526 RESID 51 (W): H 8.060 8.060 7.600 0.460 RESID 52 (N): N 118.400 118.400 118.192 0.208 RESID 52 (N): HA 4.470 4.470 4.474 -0.004 RESID 52 (N): C 178.000 178.000 177.794 0.206 RESID 52 (N): CA 55.900 55.900 56.169 -0.269 RESID 52 (N): CB 37.500 37.500 37.750 -0.250 RESID 52 (N): H 8.550 8.550 8.593 -0.043 RESID 53 (S): N 116.000 116.000 117.119 -1.119 RESID 53 (S): HA 3.800 3.800 4.170 -0.370 RESID 53 (S): C 176.500 176.500 176.384 0.116 RESID 53 (S): CA 62.100 62.100 62.007 0.093 RESID 53 (S): CB 61.400 61.400 62.859 -1.459 RESID 53 (S): H 7.570 7.570 8.082 -0.512 RESID 54 (I): N 124.700 124.700 122.349 2.351 RESID 54 (I): HA 3.670 3.670 3.604 0.066 RESID 54 (I): C 178.100 178.100 177.680 0.420 RESID 54 (I): CA 62.200 62.200 63.949 -1.749 RESID 54 (I): CB 35.900 35.900 36.840 -0.940 RESID 54 (I): H 7.020 7.020 7.872 -0.852 RESID 55 (V): N 121.600 121.600 120.771 0.829 RESID 55 (V): HA 3.880 3.880 3.556 0.324 RESID 55 (V): C 178.300 178.300 178.513 -0.213 RESID 55 (V): CA 65.700 65.700 66.683 -0.983 RESID 55 (V): CB 31.500 31.500 31.695 -0.195 RESID 55 (V): H 8.540 8.540 8.188 0.352 RESID 56 (M): N 116.300 116.300 117.952 -1.652 RESID 56 (M): HA 3.920 3.920 3.897 0.023 RESID 56 (M): C 179.200 179.200 178.617 0.583 RESID 56 (M): CA 58.400 58.400 58.308 0.092 RESID 56 (M): CB 31.800 31.800 31.302 0.498 RESID 56 (M): H 7.860 7.860 8.173 -0.313 RESID 57 (Q): N 119.900 119.900 116.708 3.192 RESID 57 (Q): HA 3.910 3.910 4.020 -0.110 RESID 57 (Q): C 178.300 178.300 178.478 -0.178 RESID 57 (Q): CA 59.000 59.000 57.971 1.029 RESID 57 (Q): CB 28.400 28.400 28.194 0.206 RESID 57 (Q): H 7.610 7.610 8.079 -0.469 RESID 58 (R): N 121.500 121.500 118.280 3.220 RESID 58 (R): HA 3.900 3.900 4.360 -0.460 RESID 58 (R): C 179.300 179.300 177.796 1.504 RESID 58 (R): CA 60.100 60.100 58.261 1.839 RESID 58 (R): CB 29.500 29.500 30.866 -1.366 RESID 58 (R): H 8.480 8.480 7.853 0.627 RESID 59 (R): N 119.000 119.000 119.859 -0.859 RESID 59 (R): HA 3.330 3.330 3.161 0.169 RESID 59 (R): C 179.800 179.800 178.404 1.396 RESID 59 (R): CA 59.100 59.100 58.232 0.868 RESID 59 (R): CB 29.500 29.500 29.524 -0.024 RESID 59 (R): H 8.650 8.650 8.024 0.626 RESID 60 (K): N 120.000 120.000 118.740 1.260 RESID 60 (K): HA 3.870 3.870 4.075 -0.205 RESID 60 (K): C 178.000 178.000 177.589 0.411 RESID 60 (K): CA 58.900 58.900 58.766 0.134 RESID 60 (K): CB 31.800 31.800 31.644 0.156 RESID 60 (K): H 7.700 7.700 7.930 -0.230 RESID 61 (N): N 114.100 114.100 115.826 -1.726 RESID 61 (N): HA 4.680 4.680 4.863 -0.183 RESID 61 (N): C 175.100 175.100 175.077 0.023 RESID 61 (N): CA 53.100 53.100 52.960 0.140 RESID 61 (N): CB 39.100 39.100 39.183 -0.083 RESID 61 (N): H 7.730 7.730 7.679 0.051 RESID 62 (G): N 110.900 110.900 108.285 2.615 RESID 62 (G): C 174.000 174.000 174.849 -0.849 RESID 62 (G): CA 46.600 46.600 46.958 -0.358 RESID 62 (G): H 7.850 7.850 8.160 -0.310 RESID 63 (V): N 124.100 124.100 118.455 5.645 RESID 63 (V): HA 3.760 3.760 4.064 -0.304 RESID 63 (V): C 172.600 172.600 175.722 -3.122 RESID 63 (V): CA 62.400 62.400 63.999 -1.599 RESID 63 (V): CB 32.100 32.100 33.204 -1.104 RESID 63 (V): H 8.540 8.540 8.280 0.260 RESID 64 (K): N 122.100 122.100 118.283 3.817 RESID 64 (K): HA 3.990 3.990 4.654 -0.664 RESID 64 (K): C 175.600 175.600 173.668 1.932 RESID 64 (K): CA 52.700 52.700 52.986 -0.286 RESID 64 (K): CB 33.100 33.100 33.452 -0.352 RESID 64 (K): H 7.670 7.670 7.798 -0.128 RESID 65 (P): HA 4.140 4.140 4.085 0.055 RESID 65 (P): CA 61.300 61.300 62.946 -1.646 RESID 65 (P): CB 32.700 32.700 31.654 1.046 RESID 66 (F): N 123.500 123.500 122.976 0.524 RESID 66 (F): HA 4.580 4.580 4.344 0.236 RESID 66 (F): C 176.100 176.100 176.774 -0.674 RESID 66 (F): CA 59.000 59.000 58.604 0.396 RESID 66 (F): CB 37.000 37.000 39.027 -2.027 RESID 66 (F): H 8.160 8.160 7.652 0.508 RESID 67 (M): N 114.700 114.700 120.121 -5.421 RESID 67 (M): HA 5.110 5.110 4.543 0.567 RESID 67 (M): C 173.300 173.300 174.494 -1.194 RESID 67 (M): CA 50.300 50.300 53.703 -3.403 RESID 67 (M): CB 29.900 29.900 31.596 -1.696 RESID 67 (M): H 7.830 7.830 8.088 -0.258 RESID 68 (P): HA 4.250 4.250 4.596 -0.346 RESID 68 (P): CA 61.900 61.900 62.353 -0.453 RESID 68 (P): CB 30.800 30.800 32.269 -1.469 RESID 69 (T): N 111.100 111.100 115.062 -3.962 RESID 69 (T): HA 4.030 4.030 4.245 -0.215 RESID 69 (T): C 175.000 175.000 176.061 -1.061 RESID 69 (T): CA 61.100 61.100 60.742 0.358 RESID 69 (T): CB 70.400 70.400 69.866 0.534 RESID 69 (T): H 8.260 8.260 8.835 -0.575 RESID 70 (A): N 123.100 123.100 125.210 -2.110 RESID 70 (A): HA 3.520 3.520 3.988 -0.468 RESID 70 (A): C 179.900 179.900 179.731 0.169 RESID 70 (A): CA 56.300 56.300 55.156 1.144 RESID 70 (A): CB 17.400 17.400 17.912 -0.512 RESID 70 (A): H 8.900 8.900 8.641 0.259 RESID 71 (A): N 118.600 118.600 120.543 -1.943 RESID 71 (A): HA 4.060 4.060 4.191 -0.131 RESID 71 (A): C 180.800 180.800 179.988 0.812 RESID 71 (A): CA 54.500 54.500 54.653 -0.152 RESID 71 (A): CB 17.700 17.700 18.315 -0.615 RESID 71 (A): H 8.510 8.510 8.567 -0.057 RESID 72 (E): N 118.700 118.700 119.550 -0.850 RESID 72 (E): HA 4.020 4.020 4.026 -0.006 RESID 72 (E): C 179.700 179.700 178.935 0.765 RESID 72 (E): CA 58.700 58.700 59.571 -0.871 RESID 72 (E): CB 30.100 30.100 29.517 0.583 RESID 72 (E): H 7.180 7.180 7.785 -0.605 RESID 73 (R): N 119.100 119.100 119.757 -0.657 RESID 73 (R): HA 4.020 4.020 4.155 -0.135 RESID 73 (R): C 178.200 178.200 178.525 -0.325 RESID 73 (R): CA 61.000 61.000 59.627 1.373 RESID 73 (R): CB 28.200 28.200 30.217 -2.017 RESID 73 (R): H 8.850 8.850 8.586 0.264 RESID 74 (D): N 117.900 117.900 118.691 -0.791 RESID 74 (D): HA 4.430 4.430 4.421 0.009 RESID 74 (D): C 178.900 178.900 178.341 0.559 RESID 74 (D): CA 57.400 57.400 57.764 -0.364 RESID 74 (D): CB 40.200 40.200 40.833 -0.633 RESID 74 (D): H 7.700 7.700 8.201 -0.501 RESID 75 (E): N 119.300 119.300 119.380 -0.080 RESID 75 (E): HA 4.020 4.020 4.099 -0.079 RESID 75 (E): C 179.400 179.400 179.322 0.078 RESID 75 (E): CA 58.500 58.500 58.971 -0.471 RESID 75 (E): CB 29.000 29.000 29.464 -0.464 RESID 75 (E): H 7.200 7.200 8.108 -0.908 RESID 76 (I): N 122.800 122.800 121.332 1.468 RESID 76 (I): HA 3.750 3.750 3.803 -0.053 RESID 76 (I): C 178.800 178.800 178.249 0.551 RESID 76 (I): CA 65.200 65.200 65.402 -0.202 RESID 76 (I): CB 38.800 38.800 38.209 0.591 RESID 76 (I): H 8.360 8.360 8.491 -0.131 RESID 77 (L): N 118.200 118.200 120.756 -2.556 RESID 77 (L): HA 4.000 4.000 3.955 0.045 RESID 77 (L): C 180.100 180.100 179.462 0.638 RESID 77 (L): CA 57.600 57.600 58.154 -0.554 RESID 77 (L): CB 41.400 41.400 41.606 -0.206 RESID 77 (L): H 8.590 8.590 8.414 0.176 RESID 78 (R): N 119.400 119.400 118.722 0.678 RESID 78 (R): HA 3.970 3.970 4.079 -0.109 RESID 78 (R): C 178.700 178.700 178.395 0.305 RESID 78 (R): CA 58.800 58.800 59.005 -0.205 RESID 78 (R): CB 29.900 29.900 29.987 -0.087 RESID 78 (R): H 7.910 7.910 8.225 -0.315 RESID 79 (A): N 120.100 120.100 121.730 -1.630 RESID 79 (A): HA 4.100 4.100 4.284 -0.184 RESID 79 (A): C 179.400 179.400 178.753 0.647 RESID 79 (A): CA 53.600 53.600 53.979 -0.379 RESID 79 (A): CB 18.200 18.200 18.812 -0.612 RESID 79 (A): H 7.660 7.660 7.836 -0.176 RESID 80 (V): N 115.400 115.400 116.927 -1.527 RESID 80 (V): HA 3.900 3.900 3.787 0.113 RESID 80 (V): C 177.100 177.100 177.397 -0.297 RESID 80 (V): CA 63.700 63.700 64.225 -0.526 RESID 80 (V): CB 31.500 31.500 32.060 -0.560 RESID 80 (V): H 7.490 7.490 7.885 -0.395 RESID 81 (G): N 107.500 107.500 107.906 -0.406 RESID 81 (G): C 173.300 173.300 173.842 -0.542 RESID 81 (G): CA 45.300 45.300 45.770 -0.471 RESID 81 (G): H 7.450 7.450 8.363 -0.913 RESID 82 (N): N 120.400 120.400 116.247 4.153 RESID 82 (N): HA 4.390 4.390 4.786 -0.396 RESID 82 (N): C 174.300 174.300 173.092 1.208 RESID 82 (N): CA 52.100 52.100 51.880 0.220 RESID 82 (N): CB 39.000 39.000 40.340 -1.340 RESID 82 (N): H 7.860 7.860 7.537 0.323 RESID 83 (M): N 121.800 121.800 120.562 1.238 RESID 83 (M): HA 4.340 4.340 4.308 0.032 RESID 83 (M): C 176.500 176.500 174.823 1.677 RESID 83 (M): CA 52.500 52.500 53.887 -1.387 RESID 83 (M): CB 30.900 30.900 33.060 -2.160 RESID 83 (M): H 8.370 8.370 8.130 0.240 RESID 84 (P): HA 4.150 4.150 4.128 0.022 RESID 84 (P): CA 62.800 62.800 63.071 -0.271 RESID 84 (P): CB 31.000 31.000 31.367 -0.367 N HA C CA CB H RESID 16 (C): -4.891 0.944 -0.976 -5.864 18.159 -0.417 RESID 17 (L): -4.480 -0.191 0.329 0.241 0.522 -0.612 RESID 18 (S): -0.250 -0.081 0.470 -0.312 -0.562 0.324 RESID 19 (E): 1.251 -0.457 1.410 2.126 -1.454 1.728 RESID 20 (S): 2.052 -0.486 1.157 -0.645 -1.097 0.358 RESID 21 (D): 0.479 -0.217 0.770 -0.664 -1.401 0.156 RESID 22 (A): -0.396 -0.250 0.489 -0.635 -0.410 0.194 RESID 23 (S): 1.175 0.016 ----- 0.388 -1.183 -0.995 RESID 24 (T): ----- -0.216 ----- -0.374 -0.552 ----- RESID 25 (R): 0.409 -0.180 -0.951 0.092 -0.515 -0.317 RESID 26 (C): -4.214 -0.236 1.202 -1.671 13.183 -0.831 RESID 27 (L): 1.811 -0.558 -0.310 0.294 -0.136 -0.812 RESID 28 (D): 0.257 -0.284 0.428 -0.105 -0.446 -0.009 RESID 29 (E): -1.965 -0.015 -0.414 -1.936 0.203 -0.220 RESID 30 (N): -0.610 0.060 0.199 1.020 0.800 -0.816 RESID 31 (N): -3.176 -0.241 -0.131 0.586 -0.456 -0.681 RESID 32 (Y): -3.083 -0.721 -0.949 0.446 -1.433 0.414 RESID 33 (D): -3.218 -0.156 -0.550 -0.154 1.437 -1.266 RESID 34 (R): 3.981 -0.449 0.760 -0.180 -0.306 -0.051 RESID 35 (E): -2.234 -0.187 0.162 -0.779 -1.188 0.194 RESID 36 (R): -0.827 -0.022 -0.590 -1.393 -0.837 -0.332 RESID 37 (C): -4.063 0.229 0.010 -3.928 15.501 -0.793 RESID 38 (S): 1.303 -0.180 ----- 0.102 ----- -0.220 RESID 39 (T): ----- -0.271 ----- -0.024 -1.132 ----- RESID 40 (Y): -0.715 -0.382 1.774 0.751 -0.436 -0.956 RESID 41 (F): 0.525 0.070 0.961 1.853 -0.822 -0.209 RESID 42 (L): -0.678 0.217 -0.006 -0.766 -0.332 -0.344 RESID 43 (R): -0.438 0.206 -0.106 0.857 -0.968 -0.524 RESID 44 (Y): -3.798 -0.163 1.285 0.321 -0.869 -0.789 RESID 46 (N): 0.071 -0.152 -0.103 -0.690 -0.915 0.295 RESID 47 (C): 4.179 -1.269 -0.638 -2.353 16.048 -0.055 RESID 48 (R): 0.574 -0.537 1.064 -0.923 -0.449 0.038 RESID 49 (R): -1.352 -0.126 1.055 -0.378 -0.210 -0.386 RESID 50 (F): 0.425 -0.123 1.304 -0.027 -0.458 0.160 RESID 51 (W): 1.144 0.053 -0.395 -0.380 -0.526 0.460 RESID 52 (N): 0.208 -0.004 0.206 -0.269 -0.250 -0.043 RESID 53 (S): -1.119 -0.370 0.116 0.093 -1.459 -0.512 RESID 54 (I): 2.351 0.066 0.420 -1.749 -0.940 -0.852 RESID 55 (V): 0.829 0.324 -0.213 -0.983 -0.195 0.352 RESID 56 (M): -1.652 0.023 0.583 0.092 0.498 -0.313 RESID 57 (Q): 3.192 -0.110 -0.178 1.029 0.206 -0.469 RESID 58 (R): 3.220 -0.460 1.504 1.839 -1.366 0.627 RESID 59 (R): -0.859 0.169 1.396 0.868 -0.024 0.626 RESID 60 (K): 1.260 -0.205 0.411 0.134 0.156 -0.230 RESID 61 (N): -1.726 -0.183 0.023 0.140 -0.083 0.051 RESID 62 (G): 2.615 ----- -0.849 -0.358 ----- -0.310 RESID 63 (V): 5.645 -0.304 -3.122 -1.599 -1.104 0.260 RESID 64 (K): 3.817 -0.664 1.932 -0.286 -0.352 -0.128 RESID 65 (P): ----- 0.055 ----- -1.646 1.046 ----- RESID 66 (F): 0.524 0.236 -0.674 0.396 -2.027 0.508 RESID 67 (M): -5.421 0.567 -1.194 -3.403 -1.696 -0.258 RESID 68 (P): ----- -0.346 ----- -0.453 -1.469 ----- RESID 69 (T): -3.962 -0.215 -1.061 0.358 0.534 -0.575 RESID 70 (A): -2.110 -0.468 0.169 1.144 -0.512 0.259 RESID 71 (A): -1.943 -0.131 0.812 -0.152 -0.615 -0.057 RESID 72 (E): -0.850 -0.006 0.765 -0.871 0.583 -0.605 RESID 73 (R): -0.657 -0.135 -0.325 1.373 -2.017 0.264 RESID 74 (D): -0.791 0.009 0.559 -0.364 -0.633 -0.501 RESID 75 (E): -0.080 -0.079 0.078 -0.471 -0.464 -0.908 RESID 76 (I): 1.468 -0.053 0.551 -0.202 0.591 -0.131 RESID 77 (L): -2.556 0.045 0.638 -0.554 -0.206 0.176 RESID 78 (R): 0.678 -0.109 0.305 -0.205 -0.087 -0.315 RESID 79 (A): -1.630 -0.184 0.647 -0.379 -0.612 -0.176 RESID 80 (V): -1.527 0.113 -0.297 -0.526 -0.560 -0.395 RESID 81 (G): -0.406 ----- -0.542 -0.471 ----- -0.913 RESID 82 (N): 4.153 -0.396 1.208 0.220 -1.340 0.323 RESID 83 (M): 1.238 0.032 1.677 -1.387 -2.160 0.240 RESID 84 (P): ----- 0.022 ----- -0.271 -0.367 ----- DATA CS_STAT_INFO N RMS: 2.396 ppm Count: 63 Average Difference: 0.267 +/- 2.400 ppm DATA CS_STAT_INFO HA RMS: 0.332 ppm Count: 71 Average Difference: 0.115 +/- 0.313 ppm DATA CS_STAT_INFO C RMS: 0.910 ppm Count: 61 Average Difference: -0.234 +/- 0.887 ppm DATA CS_STAT_INFO CA RMS: 1.286 ppm Count: 69 Average Difference: 0.340 +/- 1.249 ppm DATA CS_STAT_INFO CB RMS: 3.994 ppm Count: 66 Average Difference: -0.451 +/- 3.999 ppm DATA CS_STAT_INFO HN RMS: 0.542 ppm Count: 63 Average Difference: 0.180 +/- 0.516 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 15 (P): HA 4.250 4.250 3.999 0.251 RESID 15 (P): CA 63.100 63.100 62.463 0.637 RESID 15 (P): CB 32.100 32.100 32.307 -0.207 RESID 16 (C): N 118.700 118.700 119.800 -1.100 RESID 16 (C): HA 5.510 5.510 4.587 0.923 RESID 16 (C): C 175.400 175.400 175.666 -0.266 RESID 16 (C): CA 53.700 53.700 58.907 -5.207 RESID 16 (C): CB 43.400 43.400 25.803 17.597 RESID 16 (C): H 7.980 7.980 8.150 -0.170 RESID 17 (L): N 122.400 122.400 125.664 -3.264 RESID 17 (L): HA 3.970 3.970 4.183 -0.213 RESID 17 (L): C 178.700 178.700 178.313 0.387 RESID 17 (L): CA 58.000 58.000 57.734 0.266 RESID 17 (L): CB 41.900 41.900 42.059 -0.159 RESID 17 (L): H 7.420 7.420 8.457 -1.037 RESID 18 (S): N 114.700 114.700 115.532 -0.832 RESID 18 (S): HA 4.120 4.120 4.120 0.000 RESID 18 (S): C 177.700 177.700 176.388 1.312 RESID 18 (S): CA 62.000 62.000 61.798 0.202 RESID 18 (S): CB 62.000 62.000 62.823 -0.823 RESID 18 (S): H 8.810 8.810 8.563 0.247 RESID 19 (E): N 123.500 123.500 121.379 2.121 RESID 19 (E): HA 3.990 3.990 4.225 -0.235 RESID 19 (E): C 180.300 180.300 178.337 1.963 RESID 19 (E): CA 60.800 60.800 58.442 2.358 RESID 19 (E): CB 28.100 28.100 29.348 -1.248 RESID 19 (E): H 9.690 9.690 8.171 1.519 RESID 20 (S): N 118.100 118.100 115.697 2.403 RESID 20 (S): HA 3.670 3.670 4.002 -0.332 RESID 20 (S): C 177.600 177.600 176.428 1.172 RESID 20 (S): CA 60.900 60.900 61.401 -0.501 RESID 20 (S): CB 61.900 61.900 63.034 -1.134 RESID 20 (S): H 8.590 8.590 8.083 0.507 RESID 21 (D): N 122.700 122.700 121.935 0.765 RESID 21 (D): HA 4.180 4.180 4.503 -0.323 RESID 21 (D): C 178.600 178.600 177.810 0.790 RESID 21 (D): CA 56.800 56.800 56.780 0.020 RESID 21 (D): CB 39.500 39.500 41.016 -1.516 RESID 21 (D): H 8.630 8.630 8.276 0.354 RESID 22 (A): N 121.100 121.100 121.677 -0.577 RESID 22 (A): HA 3.850 3.850 4.186 -0.336 RESID 22 (A): C 180.100 180.100 179.396 0.704 RESID 22 (A): CA 54.500 54.500 54.787 -0.287 RESID 22 (A): CB 18.000 18.000 18.384 -0.384 RESID 22 (A): H 8.060 8.060 7.996 0.064 RESID 23 (S): N 115.000 115.000 114.126 0.874 RESID 23 (S): HA 3.620 3.620 3.251 0.369 RESID 23 (S): CA 62.000 62.000 61.152 0.848 RESID 23 (S): CB 61.800 61.800 62.577 -0.777 RESID 23 (S): H 7.440 7.440 8.223 -0.783 RESID 24 (T): HA 3.630 3.630 3.758 -0.128 RESID 24 (T): CA 66.300 66.300 66.475 -0.174 RESID 24 (T): CB 67.900 67.900 68.355 -0.454 RESID 25 (R): N 121.200 121.200 121.608 -0.408 RESID 25 (R): HA 3.990 3.990 4.086 -0.096 RESID 25 (R): C 177.600 177.600 178.340 -0.740 RESID 25 (R): CA 58.900 58.900 58.789 0.111 RESID 25 (R): CB 29.000 29.000 29.617 -0.617 RESID 25 (R): H 8.080 8.080 7.862 0.218 RESID 26 (C): N 116.700 116.700 119.260 -2.560 RESID 26 (C): HA 3.890 3.890 4.068 -0.178 RESID 26 (C): C 177.700 177.700 176.799 0.901 RESID 26 (C): CA 60.400 60.400 62.246 -1.846 RESID 26 (C): CB 38.700 38.700 25.409 13.291 RESID 26 (C): H 7.390 7.390 8.073 -0.683 RESID 27 (L): N 121.800 121.800 119.830 1.970 RESID 27 (L): HA 3.470 3.470 3.967 -0.497 RESID 27 (L): C 178.500 178.500 179.052 -0.552 RESID 27 (L): CA 57.800 57.800 57.267 0.532 RESID 27 (L): CB 41.200 41.200 40.807 0.393 RESID 27 (L): H 7.630 7.630 8.211 -0.581 RESID 28 (D): N 118.800 118.800 119.058 -0.258 RESID 28 (D): HA 4.060 4.060 4.394 -0.334 RESID 28 (D): C 178.800 178.800 178.508 0.292 RESID 28 (D): CA 56.700 56.700 56.920 -0.220 RESID 28 (D): CB 40.700 40.700 41.047 -0.347 RESID 28 (D): H 7.990 7.990 8.062 -0.072 RESID 29 (E): N 116.600 116.600 118.870 -2.270 RESID 29 (E): HA 4.100 4.100 4.216 -0.116 RESID 29 (E): C 176.800 176.800 177.460 -0.660 RESID 29 (E): CA 56.800 56.800 58.190 -1.390 RESID 29 (E): CB 30.600 30.600 30.514 0.086 RESID 29 (E): H 7.770 7.770 8.041 -0.271 RESID 30 (N): N 117.400 117.400 117.249 0.151 RESID 30 (N): HA 4.920 4.920 4.910 0.010 RESID 30 (N): C 174.600 174.600 174.078 0.522 RESID 30 (N): CA 52.900 52.900 52.037 0.863 RESID 30 (N): CB 38.900 38.900 38.070 0.830 RESID 30 (N): H 7.470 7.470 8.287 -0.817 RESID 31 (N): N 117.100 117.100 117.750 -0.650 RESID 31 (N): HA 4.140 4.140 4.382 -0.242 RESID 31 (N): C 174.400 174.400 174.535 -0.135 RESID 31 (N): CA 54.600 54.600 54.087 0.513 RESID 31 (N): CB 37.100 37.100 36.882 0.218 RESID 31 (N): H 8.440 8.440 8.752 -0.312 RESID 32 (Y): N 110.300 110.300 113.473 -3.173 RESID 32 (Y): HA 3.400 3.400 4.118 -0.718 RESID 32 (Y): C 174.100 174.100 175.274 -1.174 RESID 32 (Y): CA 59.200 59.200 59.060 0.140 RESID 32 (Y): CB 35.000 35.000 37.157 -2.157 RESID 32 (Y): H 8.640 8.640 8.398 0.242 RESID 33 (D): N 118.800 118.800 122.095 -3.295 RESID 33 (D): HA 4.560 4.560 4.746 -0.186 RESID 33 (D): C 175.800 175.800 176.260 -0.460 RESID 33 (D): CA 53.200 53.200 53.375 -0.175 RESID 33 (D): CB 40.800 40.800 39.527 1.273 RESID 33 (D): H 7.190 7.190 8.200 -1.010 RESID 34 (R): N 124.700 124.700 121.181 3.519 RESID 34 (R): HA 3.580 3.580 4.217 -0.637 RESID 34 (R): C 178.500 178.500 177.234 1.266 RESID 34 (R): CA 58.900 58.900 58.349 0.551 RESID 34 (R): CB 29.500 29.500 29.939 -0.439 RESID 34 (R): H 8.360 8.360 8.167 0.193 RESID 35 (E): N 118.400 118.400 119.368 -0.968 RESID 35 (E): HA 4.050 4.050 4.319 -0.269 RESID 35 (E): C 179.700 179.700 179.140 0.560 RESID 35 (E): CA 58.200 58.200 58.294 -0.094 RESID 35 (E): CB 28.300 28.300 29.961 -1.661 RESID 35 (E): H 8.260 8.260 7.774 0.486 RESID 36 (R): N 119.000 119.000 120.876 -1.876 RESID 36 (R): HA 4.190 4.190 4.261 -0.071 RESID 36 (R): C 177.800 177.800 178.573 -0.773 RESID 36 (R): CA 56.900 56.900 58.377 -1.476 RESID 36 (R): CB 29.400 29.400 30.099 -0.699 RESID 36 (R): H 7.730 7.730 8.847 -1.117 RESID 37 (C): N 114.000 114.000 118.104 -4.104 RESID 37 (C): HA 5.140 5.140 4.942 0.198 RESID 37 (C): C 176.000 176.000 176.509 -0.509 RESID 37 (C): CA 53.800 53.800 58.694 -4.894 RESID 37 (C): CB 41.400 41.400 25.163 16.237 RESID 37 (C): H 7.300 7.300 8.174 -0.874 RESID 38 (S): N 119.100 119.100 117.953 1.147 RESID 38 (S): HA 4.190 4.190 4.515 -0.325 RESID 38 (S): CA 62.500 62.500 61.823 0.677 RESID 38 (S): H 7.730 7.730 7.783 -0.053 RESID 39 (T): HA 3.890 3.890 4.024 -0.134 RESID 39 (T): CA 65.700 65.700 65.945 -0.246 RESID 39 (T): CB 67.700 67.700 68.219 -0.519 RESID 40 (Y): N 120.300 120.300 121.284 -0.984 RESID 40 (Y): HA 3.940 3.940 4.152 -0.212 RESID 40 (Y): C 179.700 179.700 177.682 2.018 RESID 40 (Y): CA 61.700 61.700 60.862 0.838 RESID 40 (Y): CB 37.400 37.400 37.595 -0.195 RESID 40 (Y): H 7.190 7.190 7.737 -0.547 RESID 41 (F): N 120.200 120.200 116.439 3.761 RESID 41 (F): HA 4.370 4.370 4.234 0.136 RESID 41 (F): C 178.400 178.400 177.928 0.472 RESID 41 (F): CA 61.800 61.800 61.718 0.082 RESID 41 (F): CB 38.200 38.200 38.494 -0.294 RESID 41 (F): H 7.640 7.640 7.629 0.011 RESID 42 (L): N 121.600 121.600 122.623 -1.023 RESID 42 (L): HA 4.100 4.100 4.094 0.006 RESID 42 (L): C 178.000 178.000 178.025 -0.025 RESID 42 (L): CA 57.600 57.600 58.531 -0.931 RESID 42 (L): CB 41.300 41.300 41.641 -0.341 RESID 42 (L): H 8.320 8.320 8.625 -0.305 RESID 43 (R): N 118.200 118.200 118.058 0.142 RESID 43 (R): HA 4.140 4.140 3.884 0.256 RESID 43 (R): C 178.600 178.600 178.871 -0.271 RESID 43 (R): CA 60.700 60.700 59.868 0.832 RESID 43 (R): CB 29.000 29.000 30.008 -1.008 RESID 43 (R): H 7.700 7.700 8.414 -0.714 RESID 44 (Y): N 117.700 117.700 121.066 -3.366 RESID 44 (Y): HA 3.950 3.950 4.210 -0.260 RESID 44 (Y): C 178.500 178.500 177.183 1.317 RESID 44 (Y): CA 62.200 62.200 61.106 1.094 RESID 44 (Y): CB 37.600 37.600 38.620 -1.020 RESID 44 (Y): H 7.660 7.660 8.268 -0.608 RESID 46 (N): N 117.700 117.700 118.474 -0.774 RESID 46 (N): HA 4.340 4.340 4.621 -0.281 RESID 46 (N): C 177.800 177.800 177.816 -0.016 RESID 46 (N): CA 55.100 55.100 55.886 -0.786 RESID 46 (N): CB 37.200 37.200 37.995 -0.795 RESID 46 (N): H 8.640 8.640 8.404 0.236 RESID 47 (C): N 124.800 124.800 119.086 5.714 RESID 47 (C): HA 2.620 2.620 4.158 -1.538 RESID 47 (C): C 175.500 175.500 176.750 -1.250 RESID 47 (C): CA 59.600 59.600 62.322 -2.722 RESID 47 (C): CB 41.800 41.800 25.666 16.134 RESID 47 (C): H 8.280 8.280 7.518 0.762 RESID 48 (R): N 121.100 121.100 119.708 1.392 RESID 48 (R): HA 3.690 3.690 4.059 -0.369 RESID 48 (R): C 179.600 179.600 178.639 0.961 RESID 48 (R): CA 57.200 57.200 59.624 -2.424 RESID 48 (R): CB 28.200 28.200 29.715 -1.514 RESID 48 (R): H 8.000 8.000 7.537 0.463 RESID 49 (R): N 118.800 118.800 119.353 -0.553 RESID 49 (R): HA 3.880 3.880 4.010 -0.130 RESID 49 (R): C 178.900 178.900 178.141 0.759 RESID 49 (R): CA 59.400 59.400 59.913 -0.513 RESID 49 (R): CB 29.800 29.800 30.019 -0.219 RESID 49 (R): H 8.150 8.150 8.590 -0.440 RESID 50 (F): N 121.000 121.000 120.203 0.797 RESID 50 (F): HA 3.940 3.940 4.094 -0.154 RESID 50 (F): C 178.300 178.300 177.184 1.116 RESID 50 (F): CA 61.800 61.800 61.682 0.118 RESID 50 (F): CB 38.200 38.200 38.619 -0.419 RESID 50 (F): H 7.890 7.890 7.613 0.277 RESID 51 (W): N 118.900 118.900 118.056 0.844 RESID 51 (W): HA 4.210 4.210 4.077 0.133 RESID 51 (W): C 178.200 178.200 178.583 -0.383 RESID 51 (W): CA 59.900 59.900 60.551 -0.651 RESID 51 (W): CB 28.800 28.800 29.269 -0.469 RESID 51 (W): H 8.060 8.060 7.676 0.384 RESID 52 (N): N 118.400 118.400 118.005 0.395 RESID 52 (N): HA 4.470 4.470 4.440 0.030 RESID 52 (N): C 178.000 178.000 177.953 0.047 RESID 52 (N): CA 55.900 55.900 56.351 -0.451 RESID 52 (N): CB 37.500 37.500 37.627 -0.127 RESID 52 (N): H 8.550 8.550 8.934 -0.384 RESID 53 (S): N 116.000 116.000 116.960 -0.960 RESID 53 (S): HA 3.800 3.800 4.177 -0.377 RESID 53 (S): C 176.500 176.500 176.417 0.083 RESID 53 (S): CA 62.100 62.100 61.966 0.134 RESID 53 (S): CB 61.400 61.400 62.906 -1.506 RESID 53 (S): H 7.570 7.570 7.979 -0.409 RESID 54 (I): N 124.700 124.700 122.219 2.481 RESID 54 (I): HA 3.670 3.670 3.595 0.075 RESID 54 (I): C 178.100 178.100 177.717 0.383 RESID 54 (I): CA 62.200 62.200 63.753 -1.553 RESID 54 (I): CB 35.900 35.900 36.739 -0.839 RESID 54 (I): H 7.020 7.020 7.900 -0.880 RESID 55 (V): N 121.600 121.600 120.174 1.426 RESID 55 (V): HA 3.880 3.880 3.531 0.349 RESID 55 (V): C 178.300 178.300 178.266 0.034 RESID 55 (V): CA 65.700 65.700 67.036 -1.336 RESID 55 (V): CB 31.500 31.500 31.590 -0.090 RESID 55 (V): H 8.540 8.540 8.320 0.220 RESID 56 (M): N 116.300 116.300 117.960 -1.660 RESID 56 (M): HA 3.920 3.920 3.961 -0.041 RESID 56 (M): C 179.200 179.200 178.663 0.537 RESID 56 (M): CA 58.400 58.400 58.417 -0.017 RESID 56 (M): CB 31.800 31.800 31.658 0.142 RESID 56 (M): H 7.860 7.860 8.040 -0.180 RESID 57 (Q): N 119.900 119.900 116.541 3.359 RESID 57 (Q): HA 3.910 3.910 4.115 -0.205 RESID 57 (Q): C 178.300 178.300 178.117 0.183 RESID 57 (Q): CA 59.000 59.000 57.509 1.491 RESID 57 (Q): CB 28.400 28.400 27.966 0.433 RESID 57 (Q): H 7.610 7.610 7.912 -0.302 RESID 58 (R): N 121.500 121.500 119.623 1.877 RESID 58 (R): HA 3.900 3.900 4.416 -0.516 RESID 58 (R): C 179.300 179.300 177.875 1.425 RESID 58 (R): CA 60.100 60.100 58.029 2.071 RESID 58 (R): CB 29.500 29.500 31.001 -1.501 RESID 58 (R): H 8.480 8.480 8.054 0.426 RESID 59 (R): N 119.000 119.000 120.571 -1.571 RESID 59 (R): HA 3.330 3.330 3.021 0.309 RESID 59 (R): C 179.800 179.800 178.185 1.615 RESID 59 (R): CA 59.100 59.100 58.330 0.770 RESID 59 (R): CB 29.500 29.500 29.374 0.126 RESID 59 (R): H 8.650 8.650 8.228 0.422 RESID 60 (K): N 120.000 120.000 119.199 0.801 RESID 60 (K): HA 3.870 3.870 4.045 -0.175 RESID 60 (K): C 178.000 178.000 177.854 0.146 RESID 60 (K): CA 58.900 58.900 58.747 0.153 RESID 60 (K): CB 31.800 31.800 31.758 0.042 RESID 60 (K): H 7.700 7.700 7.529 0.171 RESID 61 (N): N 114.100 114.100 114.560 -0.460 RESID 61 (N): HA 4.680 4.680 4.810 -0.130 RESID 61 (N): C 175.100 175.100 175.557 -0.457 RESID 61 (N): CA 53.100 53.100 53.382 -0.282 RESID 61 (N): CB 39.100 39.100 39.321 -0.221 RESID 61 (N): H 7.730 7.730 7.858 -0.128 RESID 62 (G): N 110.900 110.900 108.011 2.889 RESID 62 (G): C 174.000 174.000 174.705 -0.705 RESID 62 (G): CA 46.600 46.600 46.688 -0.088 RESID 62 (G): H 7.850 7.850 7.879 -0.029 RESID 63 (V): N 124.100 124.100 118.136 5.964 RESID 63 (V): HA 3.760 3.760 4.124 -0.364 RESID 63 (V): C 172.600 172.600 175.383 -2.783 RESID 63 (V): CA 62.400 62.400 63.494 -1.094 RESID 63 (V): CB 32.100 32.100 33.128 -1.028 RESID 63 (V): H 8.540 8.540 8.353 0.187 RESID 64 (K): N 122.100 122.100 120.172 1.928 RESID 64 (K): HA 3.990 3.990 4.750 -0.760 RESID 64 (K): C 175.600 175.600 173.934 1.666 RESID 64 (K): CA 52.700 52.700 52.733 -0.032 RESID 64 (K): CB 33.100 33.100 33.041 0.059 RESID 64 (K): H 7.670 7.670 7.850 -0.180 RESID 65 (P): HA 4.140 4.140 4.070 0.070 RESID 65 (P): CA 61.300 61.300 62.726 -1.426 RESID 65 (P): CB 32.700 32.700 31.724 0.976 RESID 66 (F): N 123.500 123.500 123.443 0.057 RESID 66 (F): HA 4.580 4.580 4.285 0.295 RESID 66 (F): C 176.100 176.100 176.871 -0.771 RESID 66 (F): CA 59.000 59.000 59.034 -0.034 RESID 66 (F): CB 37.000 37.000 38.703 -1.702 RESID 66 (F): H 8.160 8.160 7.380 0.780 RESID 67 (M): N 114.700 114.700 119.345 -4.645 RESID 67 (M): HA 5.110 5.110 4.563 0.547 RESID 67 (M): C 173.300 173.300 174.546 -1.246 RESID 67 (M): CA 50.300 50.300 53.882 -3.582 RESID 67 (M): CB 29.900 29.900 31.181 -1.281 RESID 67 (M): H 7.830 7.830 8.112 -0.282 RESID 68 (P): HA 4.250 4.250 4.710 -0.460 RESID 68 (P): CA 61.900 61.900 62.453 -0.553 RESID 68 (P): CB 30.800 30.800 32.595 -1.795 RESID 69 (T): N 111.100 111.100 114.351 -3.251 RESID 69 (T): HA 4.030 4.030 4.329 -0.299 RESID 69 (T): C 175.000 175.000 175.940 -0.940 RESID 69 (T): CA 61.100 61.100 60.679 0.421 RESID 69 (T): CB 70.400 70.400 70.538 -0.138 RESID 69 (T): H 8.260 8.260 9.124 -0.864 RESID 70 (A): N 123.100 123.100 124.132 -1.032 RESID 70 (A): HA 3.520 3.520 3.973 -0.453 RESID 70 (A): C 179.900 179.900 179.365 0.535 RESID 70 (A): CA 56.300 56.300 55.552 0.748 RESID 70 (A): CB 17.400 17.400 18.317 -0.917 RESID 70 (A): H 8.900 8.900 8.629 0.271 RESID 71 (A): N 118.600 118.600 119.547 -0.947 RESID 71 (A): HA 4.060 4.060 4.168 -0.108 RESID 71 (A): C 180.800 180.800 179.931 0.869 RESID 71 (A): CA 54.500 54.500 54.472 0.028 RESID 71 (A): CB 17.700 17.700 18.371 -0.671 RESID 71 (A): H 8.510 8.510 8.521 -0.011 RESID 72 (E): N 118.700 118.700 120.252 -1.552 RESID 72 (E): HA 4.020 4.020 4.058 -0.038 RESID 72 (E): C 179.700 179.700 179.306 0.394 RESID 72 (E): CA 58.700 58.700 59.398 -0.698 RESID 72 (E): CB 30.100 30.100 29.595 0.505 RESID 72 (E): H 7.180 7.180 7.835 -0.655 RESID 73 (R): N 119.100 119.100 119.368 -0.268 RESID 73 (R): HA 4.020 4.020 4.181 -0.161 RESID 73 (R): C 178.200 178.200 178.753 -0.553 RESID 73 (R): CA 61.000 61.000 59.775 1.226 RESID 73 (R): CB 28.200 28.200 30.068 -1.868 RESID 73 (R): H 8.850 8.850 8.583 0.267 RESID 74 (D): N 117.900 117.900 119.315 -1.415 RESID 74 (D): HA 4.430 4.430 4.431 -0.001 RESID 74 (D): C 178.900 178.900 178.239 0.661 RESID 74 (D): CA 57.400 57.400 57.803 -0.403 RESID 74 (D): CB 40.200 40.200 40.931 -0.731 RESID 74 (D): H 7.700 7.700 8.158 -0.458 RESID 75 (E): N 119.300 119.300 119.262 0.038 RESID 75 (E): HA 4.020 4.020 4.119 -0.099 RESID 75 (E): C 179.400 179.400 179.299 0.101 RESID 75 (E): CA 58.500 58.500 58.926 -0.426 RESID 75 (E): CB 29.000 29.000 29.493 -0.493 RESID 75 (E): H 7.200 7.200 8.135 -0.935 RESID 76 (I): N 122.800 122.800 121.340 1.460 RESID 76 (I): HA 3.750 3.750 3.862 -0.112 RESID 76 (I): C 178.800 178.800 178.071 0.729 RESID 76 (I): CA 65.200 65.200 65.329 -0.129 RESID 76 (I): CB 38.800 38.800 38.341 0.459 RESID 76 (I): H 8.360 8.360 8.524 -0.164 RESID 77 (L): N 118.200 118.200 121.066 -2.866 RESID 77 (L): HA 4.000 4.000 3.949 0.051 RESID 77 (L): C 180.100 180.100 179.501 0.599 RESID 77 (L): CA 57.600 57.600 58.179 -0.579 RESID 77 (L): CB 41.400 41.400 41.553 -0.153 RESID 77 (L): H 8.590 8.590 8.506 0.084 RESID 78 (R): N 119.400 119.400 119.297 0.103 RESID 78 (R): HA 3.970 3.970 4.012 -0.042 RESID 78 (R): C 178.700 178.700 178.544 0.156 RESID 78 (R): CA 58.800 58.800 59.327 -0.527 RESID 78 (R): CB 29.900 29.900 30.002 -0.102 RESID 78 (R): H 7.910 7.910 8.278 -0.368 RESID 79 (A): N 120.100 120.100 121.430 -1.330 RESID 79 (A): HA 4.100 4.100 4.193 -0.093 RESID 79 (A): C 179.400 179.400 179.074 0.326 RESID 79 (A): CA 53.600 53.600 54.342 -0.742 RESID 79 (A): CB 18.200 18.200 18.686 -0.486 RESID 79 (A): H 7.660 7.660 7.694 -0.034 RESID 80 (V): N 115.400 115.400 117.066 -1.666 RESID 80 (V): HA 3.900 3.900 3.836 0.064 RESID 80 (V): C 177.100 177.100 177.311 -0.211 RESID 80 (V): CA 63.700 63.700 64.716 -1.016 RESID 80 (V): CB 31.500 31.500 32.045 -0.545 RESID 80 (V): H 7.490 7.490 8.173 -0.683 RESID 81 (G): N 107.500 107.500 106.856 0.644 RESID 81 (G): C 173.300 173.300 173.931 -0.631 RESID 81 (G): CA 45.300 45.300 45.489 -0.189 RESID 81 (G): H 7.450 7.450 8.066 -0.616 RESID 82 (N): N 120.400 120.400 116.589 3.811 RESID 82 (N): HA 4.390 4.390 4.748 -0.358 RESID 82 (N): C 174.300 174.300 173.121 1.179 RESID 82 (N): CA 52.100 52.100 51.878 0.222 RESID 82 (N): CB 39.000 39.000 40.134 -1.134 RESID 82 (N): H 7.860 7.860 7.543 0.317 RESID 83 (M): N 121.800 121.800 120.561 1.239 RESID 83 (M): HA 4.340 4.340 4.330 0.010 RESID 83 (M): C 176.500 176.500 175.019 1.481 RESID 83 (M): CA 52.500 52.500 53.527 -1.027 RESID 83 (M): CB 30.900 30.900 33.044 -2.144 RESID 83 (M): H 8.370 8.370 8.145 0.225 RESID 84 (P): HA 4.150 4.150 4.057 0.093 RESID 84 (P): CA 62.800 62.800 63.387 -0.587 RESID 84 (P): CB 31.000 31.000 30.698 0.302 N HA C CA CB H RESID 16 (C): -1.100 0.923 -0.266 -5.207 17.597 -0.170 RESID 17 (L): -3.264 -0.213 0.387 0.266 -0.159 -1.037 RESID 18 (S): -0.832 0.000 1.312 0.202 -0.823 0.247 RESID 19 (E): 2.121 -0.235 1.963 2.358 -1.248 1.519 RESID 20 (S): 2.403 -0.332 1.172 -0.501 -1.134 0.507 RESID 21 (D): 0.765 -0.323 0.790 0.020 -1.516 0.354 RESID 22 (A): -0.577 -0.336 0.704 -0.287 -0.384 0.064 RESID 23 (S): 0.874 0.369 ----- 0.848 -0.777 -0.783 RESID 24 (T): ----- -0.128 ----- -0.174 -0.454 ----- RESID 25 (R): -0.408 -0.096 -0.740 0.111 -0.617 0.218 RESID 26 (C): -2.560 -0.178 0.901 -1.846 13.291 -0.683 RESID 27 (L): 1.970 -0.497 -0.552 0.532 0.393 -0.581 RESID 28 (D): -0.258 -0.334 0.292 -0.220 -0.347 -0.072 RESID 29 (E): -2.270 -0.116 -0.660 -1.390 0.086 -0.271 RESID 30 (N): 0.151 0.010 0.522 0.863 0.830 -0.817 RESID 31 (N): -0.650 -0.242 -0.135 0.513 0.218 -0.312 RESID 32 (Y): -3.173 -0.718 -1.174 0.140 -2.157 0.242 RESID 33 (D): -3.295 -0.186 -0.460 -0.175 1.273 -1.010 RESID 34 (R): 3.519 -0.637 1.266 0.551 -0.439 0.193 RESID 35 (E): -0.968 -0.269 0.560 -0.094 -1.661 0.486 RESID 36 (R): -1.876 -0.071 -0.773 -1.476 -0.699 -1.117 RESID 37 (C): -4.104 0.198 -0.509 -4.894 16.237 -0.874 RESID 38 (S): 1.147 -0.325 ----- 0.677 ----- -0.053 RESID 39 (T): ----- -0.134 ----- -0.246 -0.519 ----- RESID 40 (Y): -0.984 -0.212 2.018 0.838 -0.195 -0.547 RESID 41 (F): 3.761 0.136 0.472 0.082 -0.294 0.011 RESID 42 (L): -1.023 0.006 -0.025 -0.931 -0.341 -0.305 RESID 43 (R): 0.142 0.256 -0.271 0.832 -1.008 -0.714 RESID 44 (Y): -3.366 -0.260 1.317 1.094 -1.020 -0.608 RESID 46 (N): -0.774 -0.281 -0.016 -0.786 -0.795 0.236 RESID 47 (C): 5.714 -1.538 -1.250 -2.722 16.134 0.762 RESID 48 (R): 1.392 -0.369 0.961 -2.424 -1.514 0.463 RESID 49 (R): -0.553 -0.130 0.759 -0.513 -0.219 -0.440 RESID 50 (F): 0.797 -0.154 1.116 0.118 -0.419 0.277 RESID 51 (W): 0.844 0.133 -0.383 -0.651 -0.469 0.384 RESID 52 (N): 0.395 0.030 0.047 -0.451 -0.127 -0.384 RESID 53 (S): -0.960 -0.377 0.083 0.134 -1.506 -0.409 RESID 54 (I): 2.481 0.075 0.383 -1.553 -0.839 -0.880 RESID 55 (V): 1.426 0.349 0.034 -1.336 -0.090 0.220 RESID 56 (M): -1.660 -0.041 0.537 -0.017 0.142 -0.180 RESID 57 (Q): 3.359 -0.205 0.183 1.491 0.433 -0.302 RESID 58 (R): 1.877 -0.516 1.425 2.071 -1.501 0.426 RESID 59 (R): -1.571 0.309 1.615 0.770 0.126 0.422 RESID 60 (K): 0.801 -0.175 0.146 0.153 0.042 0.171 RESID 61 (N): -0.460 -0.130 -0.457 -0.282 -0.221 -0.128 RESID 62 (G): 2.889 ----- -0.705 -0.088 ----- -0.029 RESID 63 (V): 5.964 -0.364 -2.783 -1.094 -1.028 0.187 RESID 64 (K): 1.928 -0.760 1.666 -0.032 0.059 -0.180 RESID 65 (P): ----- 0.070 ----- -1.426 0.976 ----- RESID 66 (F): 0.057 0.295 -0.771 -0.034 -1.702 0.780 RESID 67 (M): -4.645 0.547 -1.246 -3.582 -1.281 -0.282 RESID 68 (P): ----- -0.460 ----- -0.553 -1.795 ----- RESID 69 (T): -3.251 -0.299 -0.940 0.421 -0.138 -0.864 RESID 70 (A): -1.032 -0.453 0.535 0.748 -0.917 0.271 RESID 71 (A): -0.947 -0.108 0.869 0.028 -0.671 -0.011 RESID 72 (E): -1.552 -0.038 0.394 -0.698 0.505 -0.655 RESID 73 (R): -0.268 -0.161 -0.553 1.226 -1.868 0.267 RESID 74 (D): -1.415 -0.001 0.661 -0.403 -0.731 -0.458 RESID 75 (E): 0.038 -0.099 0.101 -0.426 -0.493 -0.935 RESID 76 (I): 1.460 -0.112 0.729 -0.129 0.459 -0.164 RESID 77 (L): -2.866 0.051 0.599 -0.579 -0.153 0.084 RESID 78 (R): 0.103 -0.042 0.156 -0.527 -0.102 -0.368 RESID 79 (A): -1.330 -0.093 0.326 -0.742 -0.486 -0.034 RESID 80 (V): -1.666 0.064 -0.211 -1.016 -0.545 -0.683 RESID 81 (G): 0.644 ----- -0.631 -0.189 ----- -0.616 RESID 82 (N): 3.811 -0.358 1.179 0.222 -1.134 0.317 RESID 83 (M): 1.239 0.010 1.481 -1.027 -2.144 0.225 RESID 84 (P): ----- 0.093 ----- -0.587 0.302 ----- DATA CS_STAT_INFO N RMS: 2.214 ppm Count: 63 Average Difference: 0.025 +/- 2.232 ppm DATA CS_STAT_INFO HA RMS: 0.354 ppm Count: 71 Average Difference: 0.116 +/- 0.337 ppm DATA CS_STAT_INFO C RMS: 0.924 ppm Count: 61 Average Difference: -0.232 +/- 0.902 ppm DATA CS_STAT_INFO CA RMS: 1.323 ppm Count: 69 Average Difference: 0.339 +/- 1.289 ppm DATA CS_STAT_INFO CB RMS: 4.011 ppm Count: 66 Average Difference: -0.458 +/- 4.016 ppm DATA CS_STAT_INFO HN RMS: 0.536 ppm Count: 63 Average Difference: 0.137 +/- 0.522 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 15 (P): HA 4.250 4.250 3.823 0.427 RESID 15 (P): CA 63.100 63.100 62.578 0.522 RESID 15 (P): CB 32.100 32.100 31.922 0.178 RESID 16 (C): N 118.700 118.700 124.553 -5.853 RESID 16 (C): HA 5.510 5.510 4.375 1.135 RESID 16 (C): C 175.400 175.400 176.196 -0.796 RESID 16 (C): CA 53.700 53.700 59.715 -6.015 RESID 16 (C): CB 43.400 43.400 25.100 18.300 RESID 16 (C): H 7.980 7.980 8.285 -0.305 RESID 17 (L): N 122.400 122.400 126.939 -4.539 RESID 17 (L): HA 3.970 3.970 4.075 -0.105 RESID 17 (L): C 178.700 178.700 178.513 0.187 RESID 17 (L): CA 58.000 58.000 57.726 0.274 RESID 17 (L): CB 41.900 41.900 41.277 0.623 RESID 17 (L): H 7.420 7.420 8.188 -0.768 RESID 18 (S): N 114.700 114.700 115.054 -0.354 RESID 18 (S): HA 4.120 4.120 4.160 -0.040 RESID 18 (S): C 177.700 177.700 176.736 0.964 RESID 18 (S): CA 62.000 62.000 61.785 0.215 RESID 18 (S): CB 62.000 62.000 62.728 -0.728 RESID 18 (S): H 8.810 8.810 8.505 0.305 RESID 19 (E): N 123.500 123.500 120.818 2.682 RESID 19 (E): HA 3.990 3.990 4.320 -0.330 RESID 19 (E): C 180.300 180.300 179.090 1.210 RESID 19 (E): CA 60.800 60.800 58.337 2.463 RESID 19 (E): CB 28.100 28.100 29.013 -0.913 RESID 19 (E): H 9.690 9.690 7.970 1.720 RESID 20 (S): N 118.100 118.100 116.801 1.299 RESID 20 (S): HA 3.670 3.670 4.255 -0.585 RESID 20 (S): C 177.600 177.600 176.297 1.303 RESID 20 (S): CA 60.900 60.900 61.707 -0.807 RESID 20 (S): CB 61.900 61.900 63.168 -1.268 RESID 20 (S): H 8.590 8.590 8.428 0.162 RESID 21 (D): N 122.700 122.700 121.993 0.707 RESID 21 (D): HA 4.180 4.180 4.429 -0.249 RESID 21 (D): C 178.600 178.600 178.099 0.501 RESID 21 (D): CA 56.800 56.800 57.424 -0.624 RESID 21 (D): CB 39.500 39.500 40.967 -1.466 RESID 21 (D): H 8.630 8.630 8.300 0.330 RESID 22 (A): N 121.100 121.100 121.691 -0.591 RESID 22 (A): HA 3.850 3.850 4.191 -0.341 RESID 22 (A): C 180.100 180.100 179.570 0.530 RESID 22 (A): CA 54.500 54.500 55.063 -0.563 RESID 22 (A): CB 18.000 18.000 18.778 -0.778 RESID 22 (A): H 8.060 8.060 7.610 0.450 RESID 23 (S): N 115.000 115.000 113.525 1.475 RESID 23 (S): HA 3.620 3.620 3.425 0.195 RESID 23 (S): CA 62.000 62.000 61.638 0.362 RESID 23 (S): CB 61.800 61.800 61.968 -0.168 RESID 23 (S): H 7.440 7.440 8.406 -0.966 RESID 24 (T): HA 3.630 3.630 3.926 -0.296 RESID 24 (T): CA 66.300 66.300 67.015 -0.715 RESID 24 (T): CB 67.900 67.900 68.353 -0.453 RESID 25 (R): N 121.200 121.200 121.341 -0.141 RESID 25 (R): HA 3.990 3.990 4.067 -0.077 RESID 25 (R): C 177.600 177.600 178.465 -0.865 RESID 25 (R): CA 58.900 58.900 58.225 0.675 RESID 25 (R): CB 29.000 29.000 28.805 0.195 RESID 25 (R): H 8.080 8.080 7.865 0.215 RESID 26 (C): N 116.700 116.700 120.311 -3.611 RESID 26 (C): HA 3.890 3.890 4.128 -0.238 RESID 26 (C): C 177.700 177.700 176.960 0.740 RESID 26 (C): CA 60.400 60.400 62.280 -1.880 RESID 26 (C): CB 38.700 38.700 25.678 13.022 RESID 26 (C): H 7.390 7.390 8.178 -0.788 RESID 27 (L): N 121.800 121.800 120.520 1.280 RESID 27 (L): HA 3.470 3.470 3.798 -0.328 RESID 27 (L): C 178.500 178.500 179.068 -0.568 RESID 27 (L): CA 57.800 57.800 58.023 -0.223 RESID 27 (L): CB 41.200 41.200 40.818 0.382 RESID 27 (L): H 7.630 7.630 8.247 -0.617 RESID 28 (D): N 118.800 118.800 119.117 -0.317 RESID 28 (D): HA 4.060 4.060 4.413 -0.353 RESID 28 (D): C 178.800 178.800 178.869 -0.069 RESID 28 (D): CA 56.700 56.700 57.170 -0.470 RESID 28 (D): CB 40.700 40.700 40.986 -0.285 RESID 28 (D): H 7.990 7.990 8.112 -0.122 RESID 29 (E): N 116.600 116.600 119.178 -2.578 RESID 29 (E): HA 4.100 4.100 4.193 -0.093 RESID 29 (E): C 176.800 176.800 177.758 -0.958 RESID 29 (E): CA 56.800 56.800 58.304 -1.504 RESID 29 (E): CB 30.600 30.600 30.375 0.225 RESID 29 (E): H 7.770 7.770 7.918 -0.148 RESID 30 (N): N 117.400 117.400 115.850 1.550 RESID 30 (N): HA 4.920 4.920 4.862 0.058 RESID 30 (N): C 174.600 174.600 174.442 0.158 RESID 30 (N): CA 52.900 52.900 51.975 0.925 RESID 30 (N): CB 38.900 38.900 38.378 0.522 RESID 30 (N): H 7.470 7.470 7.970 -0.500 RESID 31 (N): N 117.100 117.100 118.733 -1.633 RESID 31 (N): HA 4.140 4.140 4.384 -0.244 RESID 31 (N): C 174.400 174.400 174.437 -0.037 RESID 31 (N): CA 54.600 54.600 54.087 0.513 RESID 31 (N): CB 37.100 37.100 36.823 0.277 RESID 31 (N): H 8.440 8.440 8.377 0.063 RESID 32 (Y): N 110.300 110.300 114.715 -4.415 RESID 32 (Y): HA 3.400 3.400 3.997 -0.597 RESID 32 (Y): C 174.100 174.100 174.751 -0.651 RESID 32 (Y): CA 59.200 59.200 58.780 0.420 RESID 32 (Y): CB 35.000 35.000 37.795 -2.795 RESID 32 (Y): H 8.640 8.640 8.016 0.624 RESID 33 (D): N 118.800 118.800 121.048 -2.248 RESID 33 (D): HA 4.560 4.560 4.596 -0.036 RESID 33 (D): C 175.800 175.800 176.716 -0.916 RESID 33 (D): CA 53.200 53.200 53.528 -0.328 RESID 33 (D): CB 40.800 40.800 39.207 1.593 RESID 33 (D): H 7.190 7.190 8.509 -1.319 RESID 34 (R): N 124.700 124.700 121.121 3.579 RESID 34 (R): HA 3.580 3.580 3.846 -0.266 RESID 34 (R): C 178.500 178.500 177.396 1.104 RESID 34 (R): CA 58.900 58.900 58.345 0.555 RESID 34 (R): CB 29.500 29.500 29.742 -0.242 RESID 34 (R): H 8.360 8.360 8.154 0.206 RESID 35 (E): N 118.400 118.400 119.133 -0.733 RESID 35 (E): HA 4.050 4.050 4.251 -0.201 RESID 35 (E): C 179.700 179.700 179.110 0.590 RESID 35 (E): CA 58.200 58.200 58.246 -0.046 RESID 35 (E): CB 28.300 28.300 29.772 -1.472 RESID 35 (E): H 8.260 8.260 7.837 0.423 RESID 36 (R): N 119.000 119.000 119.703 -0.703 RESID 36 (R): HA 4.190 4.190 4.227 -0.037 RESID 36 (R): C 177.800 177.800 177.990 -0.190 RESID 36 (R): CA 56.900 56.900 59.124 -2.224 RESID 36 (R): CB 29.400 29.400 30.540 -1.140 RESID 36 (R): H 7.730 7.730 8.611 -0.881 RESID 37 (C): N 114.000 114.000 117.691 -3.691 RESID 37 (C): HA 5.140 5.140 5.196 -0.056 RESID 37 (C): C 176.000 176.000 175.675 0.325 RESID 37 (C): CA 53.800 53.800 57.431 -3.631 RESID 37 (C): CB 41.400 41.400 26.013 15.387 RESID 37 (C): H 7.300 7.300 8.156 -0.856 RESID 38 (S): N 119.100 119.100 118.278 0.822 RESID 38 (S): HA 4.190 4.190 4.465 -0.275 RESID 38 (S): CA 62.500 62.500 62.003 0.497 RESID 38 (S): H 7.730 7.730 7.908 -0.178 RESID 39 (T): HA 3.890 3.890 4.067 -0.177 RESID 39 (T): CA 65.700 65.700 65.841 -0.141 RESID 39 (T): CB 67.700 67.700 68.591 -0.891 RESID 40 (Y): N 120.300 120.300 121.491 -1.191 RESID 40 (Y): HA 3.940 3.940 4.496 -0.556 RESID 40 (Y): C 179.700 179.700 177.968 1.732 RESID 40 (Y): CA 61.700 61.700 59.819 1.881 RESID 40 (Y): CB 37.400 37.400 37.743 -0.343 RESID 40 (Y): H 7.190 7.190 8.180 -0.990 RESID 41 (F): N 120.200 120.200 119.685 0.515 RESID 41 (F): HA 4.370 4.370 4.113 0.257 RESID 41 (F): C 178.400 178.400 176.887 1.513 RESID 41 (F): CA 61.800 61.800 60.653 1.147 RESID 41 (F): CB 38.200 38.200 38.938 -0.737 RESID 41 (F): H 7.640 7.640 7.708 -0.068 RESID 42 (L): N 121.600 121.600 121.607 -0.007 RESID 42 (L): HA 4.100 4.100 3.458 0.642 RESID 42 (L): C 178.000 178.000 178.189 -0.189 RESID 42 (L): CA 57.600 57.600 57.989 -0.389 RESID 42 (L): CB 41.300 41.300 41.600 -0.300 RESID 42 (L): H 8.320 8.320 8.647 -0.327 RESID 43 (R): N 118.200 118.200 117.536 0.664 RESID 43 (R): HA 4.140 4.140 4.006 0.134 RESID 43 (R): C 178.600 178.600 178.905 -0.305 RESID 43 (R): CA 60.700 60.700 59.212 1.488 RESID 43 (R): CB 29.000 29.000 29.868 -0.868 RESID 43 (R): H 7.700 7.700 8.119 -0.419 RESID 44 (Y): N 117.700 117.700 122.044 -4.344 RESID 44 (Y): HA 3.950 3.950 4.146 -0.197 RESID 44 (Y): C 178.500 178.500 176.943 1.557 RESID 44 (Y): CA 62.200 62.200 61.564 0.636 RESID 44 (Y): CB 37.600 37.600 38.721 -1.121 RESID 44 (Y): H 7.660 7.660 8.265 -0.605 RESID 46 (N): N 117.700 117.700 119.923 -2.223 RESID 46 (N): HA 4.340 4.340 4.519 -0.179 RESID 46 (N): C 177.800 177.800 177.589 0.211 RESID 46 (N): CA 55.100 55.100 55.662 -0.562 RESID 46 (N): CB 37.200 37.200 37.762 -0.562 RESID 46 (N): H 8.640 8.640 8.334 0.306 RESID 47 (C): N 124.800 124.800 119.069 5.731 RESID 47 (C): HA 2.620 2.620 3.901 -1.281 RESID 47 (C): C 175.500 175.500 176.805 -1.305 RESID 47 (C): CA 59.600 59.600 62.995 -3.395 RESID 47 (C): CB 41.800 41.800 25.430 16.370 RESID 47 (C): H 8.280 8.280 8.315 -0.035 RESID 48 (R): N 121.100 121.100 118.905 2.195 RESID 48 (R): HA 3.690 3.690 4.020 -0.330 RESID 48 (R): C 179.600 179.600 178.720 0.880 RESID 48 (R): CA 57.200 57.200 59.463 -2.263 RESID 48 (R): CB 28.200 28.200 29.673 -1.473 RESID 48 (R): H 8.000 8.000 7.515 0.485 RESID 49 (R): N 118.800 118.800 120.046 -1.246 RESID 49 (R): HA 3.880 3.880 4.028 -0.148 RESID 49 (R): C 178.900 178.900 178.488 0.412 RESID 49 (R): CA 59.400 59.400 59.624 -0.224 RESID 49 (R): CB 29.800 29.800 30.128 -0.328 RESID 49 (R): H 8.150 8.150 8.323 -0.173 RESID 50 (F): N 121.000 121.000 120.463 0.537 RESID 50 (F): HA 3.940 3.940 4.146 -0.206 RESID 50 (F): C 178.300 178.300 177.138 1.162 RESID 50 (F): CA 61.800 61.800 61.753 0.047 RESID 50 (F): CB 38.200 38.200 38.794 -0.593 RESID 50 (F): H 7.890 7.890 8.235 -0.345 RESID 51 (W): N 118.900 118.900 117.708 1.192 RESID 51 (W): HA 4.210 4.210 4.177 0.033 RESID 51 (W): C 178.200 178.200 178.589 -0.389 RESID 51 (W): CA 59.900 59.900 60.373 -0.473 RESID 51 (W): CB 28.800 28.800 29.222 -0.422 RESID 51 (W): H 8.060 8.060 7.936 0.124 RESID 52 (N): N 118.400 118.400 118.952 -0.552 RESID 52 (N): HA 4.470 4.470 4.445 0.025 RESID 52 (N): C 178.000 178.000 177.756 0.244 RESID 52 (N): CA 55.900 55.900 56.366 -0.466 RESID 52 (N): CB 37.500 37.500 37.744 -0.244 RESID 52 (N): H 8.550 8.550 8.623 -0.073 RESID 53 (S): N 116.000 116.000 117.590 -1.590 RESID 53 (S): HA 3.800 3.800 4.090 -0.290 RESID 53 (S): C 176.500 176.500 176.456 0.044 RESID 53 (S): CA 62.100 62.100 61.744 0.356 RESID 53 (S): CB 61.400 61.400 63.005 -1.605 RESID 53 (S): H 7.570 7.570 8.089 -0.519 RESID 54 (I): N 124.700 124.700 121.857 2.843 RESID 54 (I): HA 3.670 3.670 3.660 0.010 RESID 54 (I): C 178.100 178.100 177.922 0.178 RESID 54 (I): CA 62.200 62.200 63.636 -1.436 RESID 54 (I): CB 35.900 35.900 36.613 -0.713 RESID 54 (I): H 7.020 7.020 7.818 -0.798 RESID 55 (V): N 121.600 121.600 121.303 0.297 RESID 55 (V): HA 3.880 3.880 3.730 0.150 RESID 55 (V): C 178.300 178.300 178.462 -0.162 RESID 55 (V): CA 65.700 65.700 67.199 -1.499 RESID 55 (V): CB 31.500 31.500 31.507 -0.007 RESID 55 (V): H 8.540 8.540 8.289 0.251 RESID 56 (M): N 116.300 116.300 118.182 -1.882 RESID 56 (M): HA 3.920 3.920 3.865 0.055 RESID 56 (M): C 179.200 179.200 178.706 0.494 RESID 56 (M): CA 58.400 58.400 59.384 -0.984 RESID 56 (M): CB 31.800 31.800 32.191 -0.391 RESID 56 (M): H 7.860 7.860 7.992 -0.132 RESID 57 (Q): N 119.900 119.900 117.861 2.039 RESID 57 (Q): HA 3.910 3.910 4.114 -0.204 RESID 57 (Q): C 178.300 178.300 178.096 0.204 RESID 57 (Q): CA 59.000 59.000 58.335 0.665 RESID 57 (Q): CB 28.400 28.400 28.212 0.188 RESID 57 (Q): H 7.610 7.610 8.178 -0.568 RESID 58 (R): N 121.500 121.500 120.094 1.406 RESID 58 (R): HA 3.900 3.900 4.369 -0.469 RESID 58 (R): C 179.300 179.300 178.114 1.186 RESID 58 (R): CA 60.100 60.100 57.962 2.138 RESID 58 (R): CB 29.500 29.500 30.437 -0.937 RESID 58 (R): H 8.480 8.480 8.146 0.334 RESID 59 (R): N 119.000 119.000 120.631 -1.631 RESID 59 (R): HA 3.330 3.330 3.723 -0.393 RESID 59 (R): C 179.800 179.800 178.367 1.433 RESID 59 (R): CA 59.100 59.100 58.580 0.520 RESID 59 (R): CB 29.500 29.500 29.434 0.066 RESID 59 (R): H 8.650 8.650 8.417 0.233 RESID 60 (K): N 120.000 120.000 119.806 0.194 RESID 60 (K): HA 3.870 3.870 3.990 -0.120 RESID 60 (K): C 178.000 178.000 177.975 0.025 RESID 60 (K): CA 58.900 58.900 58.757 0.143 RESID 60 (K): CB 31.800 31.800 31.617 0.183 RESID 60 (K): H 7.700 7.700 7.773 -0.073 RESID 61 (N): N 114.100 114.100 114.730 -0.630 RESID 61 (N): HA 4.680 4.680 4.768 -0.088 RESID 61 (N): C 175.100 175.100 176.014 -0.914 RESID 61 (N): CA 53.100 53.100 53.817 -0.717 RESID 61 (N): CB 39.100 39.100 39.140 -0.040 RESID 61 (N): H 7.730 7.730 8.084 -0.354 RESID 62 (G): N 110.900 110.900 107.578 3.322 RESID 62 (G): C 174.000 174.000 174.833 -0.833 RESID 62 (G): CA 46.600 46.600 46.707 -0.107 RESID 62 (G): H 7.850 7.850 8.143 -0.293 RESID 63 (V): N 124.100 124.100 117.837 6.263 RESID 63 (V): HA 3.760 3.760 4.069 -0.309 RESID 63 (V): C 172.600 172.600 175.210 -2.610 RESID 63 (V): CA 62.400 62.400 63.615 -1.215 RESID 63 (V): CB 32.100 32.100 32.723 -0.623 RESID 63 (V): H 8.540 8.540 8.247 0.293 RESID 64 (K): N 122.100 122.100 119.193 2.907 RESID 64 (K): HA 3.990 3.990 4.644 -0.654 RESID 64 (K): C 175.600 175.600 173.713 1.887 RESID 64 (K): CA 52.700 52.700 52.674 0.026 RESID 64 (K): CB 33.100 33.100 33.078 0.022 RESID 64 (K): H 7.670 7.670 7.596 0.074 RESID 65 (P): HA 4.140 4.140 4.062 0.078 RESID 65 (P): CA 61.300 61.300 62.845 -1.545 RESID 65 (P): CB 32.700 32.700 31.862 0.838 RESID 66 (F): N 123.500 123.500 122.687 0.813 RESID 66 (F): HA 4.580 4.580 4.418 0.162 RESID 66 (F): C 176.100 176.100 176.741 -0.641 RESID 66 (F): CA 59.000 59.000 58.413 0.587 RESID 66 (F): CB 37.000 37.000 38.802 -1.802 RESID 66 (F): H 8.160 8.160 8.035 0.125 RESID 67 (M): N 114.700 114.700 120.546 -5.846 RESID 67 (M): HA 5.110 5.110 4.483 0.627 RESID 67 (M): C 173.300 173.300 174.705 -1.405 RESID 67 (M): CA 50.300 50.300 53.441 -3.141 RESID 67 (M): CB 29.900 29.900 31.153 -1.253 RESID 67 (M): H 7.830 7.830 7.952 -0.122 RESID 68 (P): HA 4.250 4.250 4.556 -0.306 RESID 68 (P): CA 61.900 61.900 62.415 -0.515 RESID 68 (P): CB 30.800 30.800 32.893 -2.093 RESID 69 (T): N 111.100 111.100 111.993 -0.893 RESID 69 (T): HA 4.030 4.030 4.512 -0.482 RESID 69 (T): C 175.000 175.000 175.743 -0.743 RESID 69 (T): CA 61.100 61.100 59.883 1.218 RESID 69 (T): CB 70.400 70.400 71.156 -0.756 RESID 69 (T): H 8.260 8.260 8.611 -0.351 RESID 70 (A): N 123.100 123.100 125.290 -2.190 RESID 70 (A): HA 3.520 3.520 3.992 -0.472 RESID 70 (A): C 179.900 179.900 179.555 0.345 RESID 70 (A): CA 56.300 56.300 55.431 0.869 RESID 70 (A): CB 17.400 17.400 18.002 -0.602 RESID 70 (A): H 8.900 8.900 8.696 0.204 RESID 71 (A): N 118.600 118.600 120.275 -1.675 RESID 71 (A): HA 4.060 4.060 4.176 -0.116 RESID 71 (A): C 180.800 180.800 180.051 0.749 RESID 71 (A): CA 54.500 54.500 54.645 -0.145 RESID 71 (A): CB 17.700 17.700 18.236 -0.536 RESID 71 (A): H 8.510 8.510 8.555 -0.045 RESID 72 (E): N 118.700 118.700 119.439 -0.739 RESID 72 (E): HA 4.020 4.020 4.006 0.014 RESID 72 (E): C 179.700 179.700 179.194 0.506 RESID 72 (E): CA 58.700 58.700 59.487 -0.787 RESID 72 (E): CB 30.100 30.100 29.665 0.435 RESID 72 (E): H 7.180 7.180 7.959 -0.779 RESID 73 (R): N 119.100 119.100 119.297 -0.197 RESID 73 (R): HA 4.020 4.020 4.243 -0.223 RESID 73 (R): C 178.200 178.200 178.787 -0.587 RESID 73 (R): CA 61.000 61.000 59.770 1.230 RESID 73 (R): CB 28.200 28.200 29.992 -1.792 RESID 73 (R): H 8.850 8.850 8.642 0.208 RESID 74 (D): N 117.900 117.900 119.404 -1.504 RESID 74 (D): HA 4.430 4.430 4.414 0.016 RESID 74 (D): C 178.900 178.900 178.223 0.677 RESID 74 (D): CA 57.400 57.400 57.858 -0.458 RESID 74 (D): CB 40.200 40.200 40.951 -0.751 RESID 74 (D): H 7.700 7.700 8.274 -0.574 RESID 75 (E): N 119.300 119.300 119.454 -0.154 RESID 75 (E): HA 4.020 4.020 4.065 -0.045 RESID 75 (E): C 179.400 179.400 179.293 0.107 RESID 75 (E): CA 58.500 58.500 59.022 -0.522 RESID 75 (E): CB 29.000 29.000 29.433 -0.433 RESID 75 (E): H 7.200 7.200 8.110 -0.910 RESID 76 (I): N 122.800 122.800 121.359 1.441 RESID 76 (I): HA 3.750 3.750 3.785 -0.035 RESID 76 (I): C 178.800 178.800 178.249 0.551 RESID 76 (I): CA 65.200 65.200 65.344 -0.144 RESID 76 (I): CB 38.800 38.800 38.246 0.554 RESID 76 (I): H 8.360 8.360 8.507 -0.147 RESID 77 (L): N 118.200 118.200 120.557 -2.357 RESID 77 (L): HA 4.000 4.000 3.920 0.080 RESID 77 (L): C 180.100 180.100 179.498 0.602 RESID 77 (L): CA 57.600 57.600 58.058 -0.458 RESID 77 (L): CB 41.400 41.400 41.571 -0.171 RESID 77 (L): H 8.590 8.590 8.318 0.272 RESID 78 (R): N 119.400 119.400 119.286 0.114 RESID 78 (R): HA 3.970 3.970 3.995 -0.025 RESID 78 (R): C 178.700 178.700 178.684 0.016 RESID 78 (R): CA 58.800 58.800 59.373 -0.573 RESID 78 (R): CB 29.900 29.900 30.041 -0.141 RESID 78 (R): H 7.910 7.910 8.371 -0.461 RESID 79 (A): N 120.100 120.100 121.479 -1.379 RESID 79 (A): HA 4.100 4.100 4.201 -0.101 RESID 79 (A): C 179.400 179.400 179.041 0.359 RESID 79 (A): CA 53.600 53.600 54.212 -0.612 RESID 79 (A): CB 18.200 18.200 18.636 -0.436 RESID 79 (A): H 7.660 7.660 7.795 -0.135 RESID 80 (V): N 115.400 115.400 117.678 -2.278 RESID 80 (V): HA 3.900 3.900 3.896 0.004 RESID 80 (V): C 177.100 177.100 177.523 -0.423 RESID 80 (V): CA 63.700 63.700 64.789 -1.089 RESID 80 (V): CB 31.500 31.500 31.976 -0.476 RESID 80 (V): H 7.490 7.490 7.987 -0.497 RESID 81 (G): N 107.500 107.500 106.532 0.968 RESID 81 (G): C 173.300 173.300 174.052 -0.752 RESID 81 (G): CA 45.300 45.300 45.578 -0.278 RESID 81 (G): H 7.450 7.450 8.012 -0.562 RESID 82 (N): N 120.400 120.400 116.753 3.647 RESID 82 (N): HA 4.390 4.390 4.781 -0.391 RESID 82 (N): C 174.300 174.300 172.993 1.307 RESID 82 (N): CA 52.100 52.100 51.846 0.254 RESID 82 (N): CB 39.000 39.000 40.183 -1.183 RESID 82 (N): H 7.860 7.860 7.586 0.274 RESID 83 (M): N 121.800 121.800 120.532 1.268 RESID 83 (M): HA 4.340 4.340 4.375 -0.035 RESID 83 (M): C 176.500 176.500 174.958 1.542 RESID 83 (M): CA 52.500 52.500 53.283 -0.783 RESID 83 (M): CB 30.900 30.900 33.285 -2.385 RESID 83 (M): H 8.370 8.370 8.143 0.227 RESID 84 (P): HA 4.150 4.150 4.027 0.123 RESID 84 (P): CA 62.800 62.800 63.308 -0.508 RESID 84 (P): CB 31.000 31.000 30.485 0.515 N HA C CA CB H RESID 16 (C): -5.853 1.135 -0.796 -6.015 18.300 -0.305 RESID 17 (L): -4.539 -0.105 0.187 0.274 0.623 -0.768 RESID 18 (S): -0.354 -0.040 0.964 0.215 -0.728 0.305 RESID 19 (E): 2.682 -0.330 1.210 2.463 -0.913 1.720 RESID 20 (S): 1.299 -0.585 1.303 -0.807 -1.268 0.162 RESID 21 (D): 0.707 -0.249 0.501 -0.624 -1.466 0.330 RESID 22 (A): -0.591 -0.341 0.530 -0.563 -0.778 0.450 RESID 23 (S): 1.475 0.195 ----- 0.362 -0.168 -0.966 RESID 24 (T): ----- -0.296 ----- -0.715 -0.453 ----- RESID 25 (R): -0.141 -0.077 -0.865 0.675 0.195 0.215 RESID 26 (C): -3.611 -0.238 0.740 -1.880 13.022 -0.788 RESID 27 (L): 1.280 -0.328 -0.568 -0.223 0.382 -0.617 RESID 28 (D): -0.317 -0.353 -0.069 -0.470 -0.285 -0.122 RESID 29 (E): -2.578 -0.093 -0.958 -1.504 0.225 -0.148 RESID 30 (N): 1.550 0.058 0.158 0.925 0.522 -0.500 RESID 31 (N): -1.633 -0.244 -0.037 0.513 0.277 0.063 RESID 32 (Y): -4.415 -0.597 -0.651 0.420 -2.795 0.624 RESID 33 (D): -2.248 -0.036 -0.916 -0.328 1.593 -1.319 RESID 34 (R): 3.579 -0.266 1.104 0.555 -0.242 0.206 RESID 35 (E): -0.733 -0.201 0.590 -0.046 -1.472 0.423 RESID 36 (R): -0.703 -0.037 -0.190 -2.224 -1.140 -0.881 RESID 37 (C): -3.691 -0.056 0.325 -3.631 15.387 -0.856 RESID 38 (S): 0.822 -0.275 ----- 0.497 ----- -0.178 RESID 39 (T): ----- -0.177 ----- -0.141 -0.891 ----- RESID 40 (Y): -1.191 -0.556 1.732 1.881 -0.343 -0.990 RESID 41 (F): 0.515 0.257 1.513 1.147 -0.737 -0.068 RESID 42 (L): -0.007 0.642 -0.189 -0.389 -0.300 -0.327 RESID 43 (R): 0.664 0.134 -0.305 1.488 -0.868 -0.419 RESID 44 (Y): -4.344 -0.197 1.557 0.636 -1.121 -0.605 RESID 46 (N): -2.223 -0.179 0.211 -0.562 -0.562 0.306 RESID 47 (C): 5.731 -1.281 -1.305 -3.395 16.370 -0.035 RESID 48 (R): 2.195 -0.330 0.880 -2.263 -1.473 0.485 RESID 49 (R): -1.246 -0.148 0.412 -0.224 -0.328 -0.173 RESID 50 (F): 0.537 -0.206 1.162 0.047 -0.593 -0.345 RESID 51 (W): 1.192 0.033 -0.389 -0.473 -0.422 0.124 RESID 52 (N): -0.552 0.025 0.244 -0.466 -0.244 -0.073 RESID 53 (S): -1.590 -0.290 0.044 0.356 -1.605 -0.519 RESID 54 (I): 2.843 0.010 0.178 -1.436 -0.713 -0.798 RESID 55 (V): 0.297 0.150 -0.162 -1.499 -0.007 0.251 RESID 56 (M): -1.882 0.055 0.494 -0.984 -0.391 -0.132 RESID 57 (Q): 2.039 -0.204 0.204 0.665 0.188 -0.568 RESID 58 (R): 1.406 -0.469 1.186 2.138 -0.937 0.334 RESID 59 (R): -1.631 -0.393 1.433 0.520 0.066 0.233 RESID 60 (K): 0.194 -0.120 0.025 0.143 0.183 -0.073 RESID 61 (N): -0.630 -0.088 -0.914 -0.717 -0.040 -0.354 RESID 62 (G): 3.322 ----- -0.833 -0.107 ----- -0.293 RESID 63 (V): 6.263 -0.309 -2.610 -1.215 -0.623 0.293 RESID 64 (K): 2.907 -0.654 1.887 0.026 0.022 0.074 RESID 65 (P): ----- 0.078 ----- -1.545 0.838 ----- RESID 66 (F): 0.813 0.162 -0.641 0.587 -1.802 0.125 RESID 67 (M): -5.846 0.627 -1.405 -3.141 -1.253 -0.122 RESID 68 (P): ----- -0.306 ----- -0.515 -2.093 ----- RESID 69 (T): -0.893 -0.482 -0.743 1.218 -0.756 -0.351 RESID 70 (A): -2.190 -0.472 0.345 0.869 -0.602 0.204 RESID 71 (A): -1.675 -0.116 0.749 -0.145 -0.536 -0.045 RESID 72 (E): -0.739 0.014 0.506 -0.787 0.435 -0.779 RESID 73 (R): -0.197 -0.223 -0.587 1.230 -1.792 0.208 RESID 74 (D): -1.504 0.016 0.677 -0.458 -0.751 -0.574 RESID 75 (E): -0.154 -0.045 0.107 -0.522 -0.433 -0.910 RESID 76 (I): 1.441 -0.035 0.551 -0.144 0.554 -0.147 RESID 77 (L): -2.357 0.080 0.602 -0.458 -0.171 0.272 RESID 78 (R): 0.114 -0.025 0.016 -0.573 -0.141 -0.461 RESID 79 (A): -1.379 -0.101 0.359 -0.612 -0.436 -0.135 RESID 80 (V): -2.278 0.004 -0.423 -1.089 -0.476 -0.497 RESID 81 (G): 0.968 ----- -0.752 -0.278 ----- -0.562 RESID 82 (N): 3.647 -0.391 1.307 0.254 -1.183 0.274 RESID 83 (M): 1.268 -0.035 1.542 -0.783 -2.385 0.227 RESID 84 (P): ----- 0.123 ----- -0.508 0.515 ----- DATA CS_STAT_INFO N RMS: 2.430 ppm Count: 63 Average Difference: 0.225 +/- 2.439 ppm DATA CS_STAT_INFO HA RMS: 0.347 ppm Count: 71 Average Difference: 0.107 +/- 0.333 ppm DATA CS_STAT_INFO C RMS: 0.896 ppm Count: 61 Average Difference: -0.184 +/- 0.884 ppm DATA CS_STAT_INFO CA RMS: 1.372 ppm Count: 69 Average Difference: 0.345 +/- 1.338 ppm DATA CS_STAT_INFO CB RMS: 4.017 ppm Count: 66 Average Difference: -0.472 +/- 4.019 ppm DATA CS_STAT_INFO HN RMS: 0.522 ppm Count: 63 Average Difference: 0.157 +/- 0.502 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 15 (P): HA 4.250 4.250 4.097 0.153 RESID 15 (P): CA 63.100 63.100 62.407 0.693 RESID 15 (P): CB 32.100 32.100 32.275 -0.175 RESID 16 (C): N 118.700 118.700 123.217 -4.517 RESID 16 (C): HA 5.510 5.510 4.527 0.983 RESID 16 (C): C 175.400 175.400 175.991 -0.591 RESID 16 (C): CA 53.700 53.700 59.114 -5.414 RESID 16 (C): CB 43.400 43.400 24.974 18.426 RESID 16 (C): H 7.980 7.980 8.302 -0.322 RESID 17 (L): N 122.400 122.400 123.437 -1.037 RESID 17 (L): HA 3.970 3.970 4.206 -0.236 RESID 17 (L): C 178.700 178.700 178.426 0.274 RESID 17 (L): CA 58.000 58.000 57.532 0.468 RESID 17 (L): CB 41.900 41.900 41.148 0.752 RESID 17 (L): H 7.420 7.420 7.863 -0.443 RESID 18 (S): N 114.700 114.700 114.879 -0.179 RESID 18 (S): HA 4.120 4.120 4.218 -0.098 RESID 18 (S): C 177.700 177.700 176.936 0.764 RESID 18 (S): CA 62.000 62.000 62.136 -0.136 RESID 18 (S): CB 62.000 62.000 62.671 -0.671 RESID 18 (S): H 8.810 8.810 8.530 0.280 RESID 19 (E): N 123.500 123.500 121.980 1.520 RESID 19 (E): HA 3.990 3.990 4.451 -0.461 RESID 19 (E): C 180.300 180.300 179.420 0.880 RESID 19 (E): CA 60.800 60.800 59.248 1.552 RESID 19 (E): CB 28.100 28.100 29.454 -1.354 RESID 19 (E): H 9.690 9.690 8.021 1.669 RESID 20 (S): N 118.100 118.100 117.052 1.048 RESID 20 (S): HA 3.670 3.670 4.256 -0.586 RESID 20 (S): C 177.600 177.600 176.637 0.963 RESID 20 (S): CA 60.900 60.900 62.320 -1.420 RESID 20 (S): CB 61.900 61.900 62.918 -1.018 RESID 20 (S): H 8.590 8.590 8.423 0.167 RESID 21 (D): N 122.700 122.700 122.130 0.570 RESID 21 (D): HA 4.180 4.180 4.360 -0.180 RESID 21 (D): C 178.600 178.600 178.219 0.381 RESID 21 (D): CA 56.800 56.800 57.290 -0.490 RESID 21 (D): CB 39.500 39.500 40.337 -0.836 RESID 21 (D): H 8.630 8.630 8.449 0.181 RESID 22 (A): N 121.100 121.100 121.887 -0.787 RESID 22 (A): HA 3.850 3.850 3.983 -0.133 RESID 22 (A): C 180.100 180.100 179.567 0.533 RESID 22 (A): CA 54.500 54.500 55.146 -0.646 RESID 22 (A): CB 18.000 18.000 18.477 -0.477 RESID 22 (A): H 8.060 8.060 7.981 0.079 RESID 23 (S): N 115.000 115.000 113.602 1.398 RESID 23 (S): HA 3.620 3.620 3.568 0.052 RESID 23 (S): CA 62.000 62.000 61.437 0.563 RESID 23 (S): CB 61.800 61.800 61.844 -0.044 RESID 23 (S): H 7.440 7.440 7.911 -0.471 RESID 24 (T): HA 3.630 3.630 3.809 -0.179 RESID 24 (T): CA 66.300 66.300 66.930 -0.629 RESID 24 (T): CB 67.900 67.900 68.420 -0.520 RESID 25 (R): N 121.200 121.200 121.506 -0.306 RESID 25 (R): HA 3.990 3.990 4.004 -0.014 RESID 25 (R): C 177.600 177.600 178.258 -0.658 RESID 25 (R): CA 58.900 58.900 59.681 -0.781 RESID 25 (R): CB 29.000 29.000 29.599 -0.599 RESID 25 (R): H 8.080 8.080 8.352 -0.272 RESID 26 (C): N 116.700 116.700 120.356 -3.656 RESID 26 (C): HA 3.890 3.890 4.149 -0.259 RESID 26 (C): C 177.700 177.700 176.765 0.935 RESID 26 (C): CA 60.400 60.400 62.105 -1.705 RESID 26 (C): CB 38.700 38.700 25.615 13.085 RESID 26 (C): H 7.390 7.390 8.096 -0.706 RESID 27 (L): N 121.800 121.800 120.254 1.546 RESID 27 (L): HA 3.470 3.470 3.803 -0.333 RESID 27 (L): C 178.500 178.500 178.986 -0.486 RESID 27 (L): CA 57.800 57.800 57.739 0.061 RESID 27 (L): CB 41.200 41.200 40.594 0.606 RESID 27 (L): H 7.630 7.630 8.334 -0.704 RESID 28 (D): N 118.800 118.800 118.988 -0.188 RESID 28 (D): HA 4.060 4.060 4.338 -0.278 RESID 28 (D): C 178.800 178.800 178.492 0.308 RESID 28 (D): CA 56.700 56.700 57.076 -0.376 RESID 28 (D): CB 40.700 40.700 40.985 -0.285 RESID 28 (D): H 7.990 7.990 7.920 0.070 RESID 29 (E): N 116.600 116.600 118.665 -2.065 RESID 29 (E): HA 4.100 4.100 4.229 -0.129 RESID 29 (E): C 176.800 176.800 177.621 -0.821 RESID 29 (E): CA 56.800 56.800 58.363 -1.563 RESID 29 (E): CB 30.600 30.600 30.639 -0.039 RESID 29 (E): H 7.770 7.770 8.045 -0.275 RESID 30 (N): N 117.400 117.400 117.328 0.072 RESID 30 (N): HA 4.920 4.920 4.893 0.027 RESID 30 (N): C 174.600 174.600 174.201 0.399 RESID 30 (N): CA 52.900 52.900 52.176 0.724 RESID 30 (N): CB 38.900 38.900 38.235 0.665 RESID 30 (N): H 7.470 7.470 8.318 -0.848 RESID 31 (N): N 117.100 117.100 117.286 -0.186 RESID 31 (N): HA 4.140 4.140 4.413 -0.273 RESID 31 (N): C 174.400 174.400 174.463 -0.063 RESID 31 (N): CA 54.600 54.600 54.118 0.482 RESID 31 (N): CB 37.100 37.100 36.339 0.761 RESID 31 (N): H 8.440 8.440 8.384 0.056 RESID 32 (Y): N 110.300 110.300 113.060 -2.760 RESID 32 (Y): HA 3.400 3.400 4.020 -0.620 RESID 32 (Y): C 174.100 174.100 175.278 -1.178 RESID 32 (Y): CA 59.200 59.200 59.148 0.053 RESID 32 (Y): CB 35.000 35.000 37.312 -2.312 RESID 32 (Y): H 8.640 8.640 8.296 0.344 RESID 33 (D): N 118.800 118.800 121.720 -2.920 RESID 33 (D): HA 4.560 4.560 4.678 -0.118 RESID 33 (D): C 175.800 175.800 176.313 -0.513 RESID 33 (D): CA 53.200 53.200 53.315 -0.115 RESID 33 (D): CB 40.800 40.800 39.508 1.292 RESID 33 (D): H 7.190 7.190 8.140 -0.950 RESID 34 (R): N 124.700 124.700 121.507 3.193 RESID 34 (R): HA 3.580 3.580 4.122 -0.542 RESID 34 (R): C 178.500 178.500 177.352 1.148 RESID 34 (R): CA 58.900 58.900 58.086 0.814 RESID 34 (R): CB 29.500 29.500 29.850 -0.350 RESID 34 (R): H 8.360 8.360 8.404 -0.044 RESID 35 (E): N 118.400 118.400 118.505 -0.105 RESID 35 (E): HA 4.050 4.050 4.386 -0.336 RESID 35 (E): C 179.700 179.700 178.902 0.798 RESID 35 (E): CA 58.200 58.200 57.828 0.372 RESID 35 (E): CB 28.300 28.300 30.226 -1.926 RESID 35 (E): H 8.260 8.260 7.910 0.350 RESID 36 (R): N 119.000 119.000 121.513 -2.513 RESID 36 (R): HA 4.190 4.190 4.192 -0.002 RESID 36 (R): C 177.800 177.800 178.500 -0.700 RESID 36 (R): CA 56.900 56.900 60.078 -3.178 RESID 36 (R): CB 29.400 29.400 30.701 -1.301 RESID 36 (R): H 7.730 7.730 8.827 -1.097 RESID 37 (C): N 114.000 114.000 117.112 -3.112 RESID 37 (C): HA 5.140 5.140 5.104 0.036 RESID 37 (C): C 176.000 176.000 176.459 -0.459 RESID 37 (C): CA 53.800 53.800 58.159 -4.359 RESID 37 (C): CB 41.400 41.400 25.390 16.010 RESID 37 (C): H 7.300 7.300 8.351 -1.051 RESID 38 (S): N 119.100 119.100 118.771 0.329 RESID 38 (S): HA 4.190 4.190 4.363 -0.173 RESID 38 (S): CA 62.500 62.500 61.965 0.535 RESID 38 (S): H 7.730 7.730 7.685 0.045 RESID 39 (T): HA 3.890 3.890 3.905 -0.015 RESID 39 (T): CA 65.700 65.700 66.168 -0.469 RESID 39 (T): CB 67.700 67.700 68.320 -0.620 RESID 40 (Y): N 120.300 120.300 120.997 -0.697 RESID 40 (Y): HA 3.940 3.940 4.387 -0.447 RESID 40 (Y): C 179.700 179.700 178.370 1.330 RESID 40 (Y): CA 61.700 61.700 60.513 1.187 RESID 40 (Y): CB 37.400 37.400 37.937 -0.537 RESID 40 (Y): H 7.190 7.190 8.364 -1.174 RESID 41 (F): N 120.200 120.200 119.182 1.018 RESID 41 (F): HA 4.370 4.370 4.320 0.050 RESID 41 (F): C 178.400 178.400 177.100 1.300 RESID 41 (F): CA 61.800 61.800 58.918 2.882 RESID 41 (F): CB 38.200 38.200 38.934 -0.734 RESID 41 (F): H 7.640 7.640 7.651 -0.011 RESID 42 (L): N 121.600 121.600 122.908 -1.308 RESID 42 (L): HA 4.100 4.100 3.879 0.221 RESID 42 (L): C 178.000 178.000 178.157 -0.157 RESID 42 (L): CA 57.600 57.600 58.309 -0.709 RESID 42 (L): CB 41.300 41.300 41.596 -0.296 RESID 42 (L): H 8.320 8.320 9.030 -0.710 RESID 43 (R): N 118.200 118.200 117.832 0.368 RESID 43 (R): HA 4.140 4.140 3.891 0.249 RESID 43 (R): C 178.600 178.600 178.730 -0.130 RESID 43 (R): CA 60.700 60.700 60.023 0.677 RESID 43 (R): CB 29.000 29.000 30.035 -1.035 RESID 43 (R): H 7.700 7.700 8.504 -0.804 RESID 44 (Y): N 117.700 117.700 121.304 -3.604 RESID 44 (Y): HA 3.950 3.950 4.277 -0.327 RESID 44 (Y): C 178.500 178.500 177.224 1.276 RESID 44 (Y): CA 62.200 62.200 60.981 1.218 RESID 44 (Y): CB 37.600 37.600 38.651 -1.051 RESID 44 (Y): H 7.660 7.660 8.312 -0.652 RESID 46 (N): N 117.700 117.700 119.081 -1.381 RESID 46 (N): HA 4.340 4.340 4.610 -0.270 RESID 46 (N): C 177.800 177.800 177.685 0.115 RESID 46 (N): CA 55.100 55.100 55.847 -0.747 RESID 46 (N): CB 37.200 37.200 37.854 -0.654 RESID 46 (N): H 8.640 8.640 8.454 0.186 RESID 47 (C): N 124.800 124.800 120.538 4.262 RESID 47 (C): HA 2.620 2.620 4.184 -1.564 RESID 47 (C): C 175.500 175.500 176.901 -1.401 RESID 47 (C): CA 59.600 59.600 63.321 -3.721 RESID 47 (C): CB 41.800 41.800 25.700 16.100 RESID 47 (C): H 8.280 8.280 8.477 -0.197 RESID 48 (R): N 121.100 121.100 119.107 1.993 RESID 48 (R): HA 3.690 3.690 3.989 -0.299 RESID 48 (R): C 179.600 179.600 178.814 0.786 RESID 48 (R): CA 57.200 57.200 59.473 -2.273 RESID 48 (R): CB 28.200 28.200 29.592 -1.392 RESID 48 (R): H 8.000 8.000 8.486 -0.486 RESID 49 (R): N 118.800 118.800 119.303 -0.503 RESID 49 (R): HA 3.880 3.880 4.040 -0.160 RESID 49 (R): C 178.900 178.900 178.517 0.383 RESID 49 (R): CA 59.400 59.400 59.799 -0.399 RESID 49 (R): CB 29.800 29.800 30.072 -0.272 RESID 49 (R): H 8.150 8.150 8.409 -0.259 RESID 50 (F): N 121.000 121.000 121.020 -0.020 RESID 50 (F): HA 3.940 3.940 4.028 -0.088 RESID 50 (F): C 178.300 178.300 177.161 1.139 RESID 50 (F): CA 61.800 61.800 61.900 -0.100 RESID 50 (F): CB 38.200 38.200 38.656 -0.456 RESID 50 (F): H 7.890 7.890 8.375 -0.485 RESID 51 (W): N 118.900 118.900 117.816 1.084 RESID 51 (W): HA 4.210 4.210 4.121 0.089 RESID 51 (W): C 178.200 178.200 178.674 -0.474 RESID 51 (W): CA 59.900 59.900 59.839 0.061 RESID 51 (W): CB 28.800 28.800 29.288 -0.488 RESID 51 (W): H 8.060 8.060 8.484 -0.424 RESID 52 (N): N 118.400 118.400 118.522 -0.122 RESID 52 (N): HA 4.470 4.470 4.455 0.015 RESID 52 (N): C 178.000 178.000 177.568 0.432 RESID 52 (N): CA 55.900 55.900 56.306 -0.406 RESID 52 (N): CB 37.500 37.500 38.050 -0.550 RESID 52 (N): H 8.550 8.550 8.746 -0.196 RESID 53 (S): N 116.000 116.000 116.704 -0.704 RESID 53 (S): HA 3.800 3.800 4.177 -0.377 RESID 53 (S): C 176.500 176.500 176.725 -0.225 RESID 53 (S): CA 62.100 62.100 62.131 -0.031 RESID 53 (S): CB 61.400 61.400 62.938 -1.538 RESID 53 (S): H 7.570 7.570 8.043 -0.473 RESID 54 (I): N 124.700 124.700 122.060 2.640 RESID 54 (I): HA 3.670 3.670 3.692 -0.022 RESID 54 (I): C 178.100 178.100 177.656 0.444 RESID 54 (I): CA 62.200 62.200 63.845 -1.645 RESID 54 (I): CB 35.900 35.900 36.700 -0.800 RESID 54 (I): H 7.020 7.020 8.211 -1.191 RESID 55 (V): N 121.600 121.600 121.519 0.081 RESID 55 (V): HA 3.880 3.880 3.722 0.158 RESID 55 (V): C 178.300 178.300 178.736 -0.436 RESID 55 (V): CA 65.700 65.700 66.835 -1.135 RESID 55 (V): CB 31.500 31.500 31.049 0.452 RESID 55 (V): H 8.540 8.540 8.377 0.163 RESID 56 (M): N 116.300 116.300 118.395 -2.095 RESID 56 (M): HA 3.920 3.920 3.846 0.074 RESID 56 (M): C 179.200 179.200 178.459 0.741 RESID 56 (M): CA 58.400 58.400 59.537 -1.137 RESID 56 (M): CB 31.800 31.800 32.123 -0.323 RESID 56 (M): H 7.860 7.860 8.376 -0.516 RESID 57 (Q): N 119.900 119.900 117.163 2.737 RESID 57 (Q): HA 3.910 3.910 4.114 -0.204 RESID 57 (Q): C 178.300 178.300 178.292 0.008 RESID 57 (Q): CA 59.000 59.000 57.794 1.206 RESID 57 (Q): CB 28.400 28.400 27.839 0.561 RESID 57 (Q): H 7.610 7.610 7.921 -0.311 RESID 58 (R): N 121.500 121.500 120.017 1.483 RESID 58 (R): HA 3.900 3.900 4.383 -0.483 RESID 58 (R): C 179.300 179.300 178.326 0.974 RESID 58 (R): CA 60.100 60.100 57.867 2.233 RESID 58 (R): CB 29.500 29.500 30.582 -1.082 RESID 58 (R): H 8.480 8.480 8.175 0.305 RESID 59 (R): N 119.000 119.000 120.555 -1.555 RESID 59 (R): HA 3.330 3.330 3.728 -0.398 RESID 59 (R): C 179.800 179.800 178.316 1.484 RESID 59 (R): CA 59.100 59.100 58.242 0.858 RESID 59 (R): CB 29.500 29.500 29.368 0.132 RESID 59 (R): H 8.650 8.650 8.400 0.250 RESID 60 (K): N 120.000 120.000 119.935 0.065 RESID 60 (K): HA 3.870 3.870 4.016 -0.146 RESID 60 (K): C 178.000 178.000 177.768 0.232 RESID 60 (K): CA 58.900 58.900 58.717 0.183 RESID 60 (K): CB 31.800 31.800 31.630 0.170 RESID 60 (K): H 7.700 7.700 7.900 -0.200 RESID 61 (N): N 114.100 114.100 116.010 -1.910 RESID 61 (N): HA 4.680 4.680 4.757 -0.077 RESID 61 (N): C 175.100 175.100 176.297 -1.197 RESID 61 (N): CA 53.100 53.100 53.645 -0.545 RESID 61 (N): CB 39.100 39.100 39.201 -0.101 RESID 61 (N): H 7.730 7.730 8.096 -0.366 RESID 62 (G): N 110.900 110.900 107.511 3.389 RESID 62 (G): C 174.000 174.000 174.504 -0.504 RESID 62 (G): CA 46.600 46.600 46.512 0.088 RESID 62 (G): H 7.850 7.850 8.162 -0.312 RESID 63 (V): N 124.100 124.100 117.991 6.109 RESID 63 (V): HA 3.760 3.760 4.153 -0.393 RESID 63 (V): C 172.600 172.600 175.536 -2.936 RESID 63 (V): CA 62.400 62.400 63.333 -0.933 RESID 63 (V): CB 32.100 32.100 33.150 -1.050 RESID 63 (V): H 8.540 8.540 8.265 0.275 RESID 64 (K): N 122.100 122.100 121.538 0.562 RESID 64 (K): HA 3.990 3.990 4.522 -0.532 RESID 64 (K): C 175.600 175.600 174.138 1.462 RESID 64 (K): CA 52.700 52.700 53.249 -0.549 RESID 64 (K): CB 33.100 33.100 32.067 1.033 RESID 64 (K): H 7.670 7.670 7.909 -0.239 RESID 65 (P): HA 4.140 4.140 4.018 0.122 RESID 65 (P): CA 61.300 61.300 62.929 -1.629 RESID 65 (P): CB 32.700 32.700 31.657 1.043 RESID 66 (F): N 123.500 123.500 122.589 0.911 RESID 66 (F): HA 4.580 4.580 4.312 0.268 RESID 66 (F): C 176.100 176.100 176.807 -0.707 RESID 66 (F): CA 59.000 59.000 58.896 0.104 RESID 66 (F): CB 37.000 37.000 39.060 -2.060 RESID 66 (F): H 8.160 8.160 7.648 0.512 RESID 67 (M): N 114.700 114.700 119.343 -4.643 RESID 67 (M): HA 5.110 5.110 4.536 0.574 RESID 67 (M): C 173.300 173.300 174.643 -1.343 RESID 67 (M): CA 50.300 50.300 53.870 -3.570 RESID 67 (M): CB 29.900 29.900 31.341 -1.441 RESID 67 (M): H 7.830 7.830 7.971 -0.141 RESID 68 (P): HA 4.250 4.250 4.597 -0.347 RESID 68 (P): CA 61.900 61.900 62.545 -0.645 RESID 68 (P): CB 30.800 30.800 32.584 -1.784 RESID 69 (T): N 111.100 111.100 111.217 -0.117 RESID 69 (T): HA 4.030 4.030 4.306 -0.276 RESID 69 (T): C 175.000 175.000 176.160 -1.160 RESID 69 (T): CA 61.100 61.100 60.495 0.605 RESID 69 (T): CB 70.400 70.400 69.868 0.533 RESID 69 (T): H 8.260 8.260 7.813 0.447 RESID 70 (A): N 123.100 123.100 124.228 -1.128 RESID 70 (A): HA 3.520 3.520 3.986 -0.466 RESID 70 (A): C 179.900 179.900 179.641 0.259 RESID 70 (A): CA 56.300 56.300 55.203 1.097 RESID 70 (A): CB 17.400 17.400 17.807 -0.407 RESID 70 (A): H 8.900 8.900 8.599 0.301 RESID 71 (A): N 118.600 118.600 120.119 -1.519 RESID 71 (A): HA 4.060 4.060 4.226 -0.166 RESID 71 (A): C 180.800 180.800 180.046 0.754 RESID 71 (A): CA 54.500 54.500 54.485 0.015 RESID 71 (A): CB 17.700 17.700 18.243 -0.543 RESID 71 (A): H 8.510 8.510 8.444 0.066 RESID 72 (E): N 118.700 118.700 119.918 -1.218 RESID 72 (E): HA 4.020 4.020 4.047 -0.027 RESID 72 (E): C 179.700 179.700 179.268 0.432 RESID 72 (E): CA 58.700 58.700 59.741 -1.041 RESID 72 (E): CB 30.100 30.100 29.645 0.455 RESID 72 (E): H 7.180 7.180 7.945 -0.765 RESID 73 (R): N 119.100 119.100 119.074 0.026 RESID 73 (R): HA 4.020 4.020 4.196 -0.176 RESID 73 (R): C 178.200 178.200 178.744 -0.544 RESID 73 (R): CA 61.000 61.000 59.778 1.222 RESID 73 (R): CB 28.200 28.200 30.000 -1.800 RESID 73 (R): H 8.850 8.850 8.671 0.179 RESID 74 (D): N 117.900 117.900 119.062 -1.162 RESID 74 (D): HA 4.430 4.430 4.424 0.006 RESID 74 (D): C 178.900 178.900 178.363 0.537 RESID 74 (D): CA 57.400 57.400 57.669 -0.269 RESID 74 (D): CB 40.200 40.200 40.879 -0.679 RESID 74 (D): H 7.700 7.700 8.281 -0.581 RESID 75 (E): N 119.300 119.300 119.251 0.049 RESID 75 (E): HA 4.020 4.020 4.117 -0.097 RESID 75 (E): C 179.400 179.400 179.342 0.058 RESID 75 (E): CA 58.500 58.500 58.954 -0.454 RESID 75 (E): CB 29.000 29.000 29.455 -0.455 RESID 75 (E): H 7.200 7.200 8.132 -0.932 RESID 76 (I): N 122.800 122.800 121.587 1.213 RESID 76 (I): HA 3.750 3.750 3.824 -0.074 RESID 76 (I): C 178.800 178.800 178.242 0.558 RESID 76 (I): CA 65.200 65.200 65.390 -0.190 RESID 76 (I): CB 38.800 38.800 38.226 0.574 RESID 76 (I): H 8.360 8.360 8.435 -0.075 RESID 77 (L): N 118.200 118.200 120.964 -2.764 RESID 77 (L): HA 4.000 4.000 3.974 0.026 RESID 77 (L): C 180.100 180.100 179.478 0.622 RESID 77 (L): CA 57.600 57.600 57.973 -0.373 RESID 77 (L): CB 41.400 41.400 41.487 -0.087 RESID 77 (L): H 8.590 8.590 8.595 -0.005 RESID 78 (R): N 119.400 119.400 118.487 0.913 RESID 78 (R): HA 3.970 3.970 4.029 -0.059 RESID 78 (R): C 178.700 178.700 178.524 0.176 RESID 78 (R): CA 58.800 58.800 57.192 1.608 RESID 78 (R): CB 29.900 29.900 28.722 1.178 RESID 78 (R): H 7.910 7.910 8.295 -0.385 RESID 79 (A): N 120.100 120.100 121.771 -1.671 RESID 79 (A): HA 4.100 4.100 4.193 -0.093 RESID 79 (A): C 179.400 179.400 179.404 -0.004 RESID 79 (A): CA 53.600 53.600 54.335 -0.735 RESID 79 (A): CB 18.200 18.200 18.450 -0.250 RESID 79 (A): H 7.660 7.660 7.787 -0.127 RESID 80 (V): N 115.400 115.400 117.749 -2.349 RESID 80 (V): HA 3.900 3.900 3.844 0.056 RESID 80 (V): C 177.100 177.100 177.579 -0.479 RESID 80 (V): CA 63.700 63.700 65.013 -1.313 RESID 80 (V): CB 31.500 31.500 31.930 -0.430 RESID 80 (V): H 7.490 7.490 7.994 -0.504 RESID 81 (G): N 107.500 107.500 106.125 1.375 RESID 81 (G): C 173.300 173.300 174.038 -0.738 RESID 81 (G): CA 45.300 45.300 45.323 -0.023 RESID 81 (G): H 7.450 7.450 8.043 -0.593 RESID 82 (N): N 120.400 120.400 116.548 3.852 RESID 82 (N): HA 4.390 4.390 4.737 -0.347 RESID 82 (N): C 174.300 174.300 173.158 1.142 RESID 82 (N): CA 52.100 52.100 51.951 0.149 RESID 82 (N): CB 39.000 39.000 40.110 -1.110 RESID 82 (N): H 7.860 7.860 7.497 0.363 RESID 83 (M): N 121.800 121.800 120.624 1.176 RESID 83 (M): HA 4.340 4.340 4.283 0.057 RESID 83 (M): C 176.500 176.500 175.072 1.428 RESID 83 (M): CA 52.500 52.500 54.126 -1.626 RESID 83 (M): CB 30.900 30.900 32.965 -2.065 RESID 83 (M): H 8.370 8.370 8.141 0.229 RESID 84 (P): HA 4.150 4.150 4.033 0.117 RESID 84 (P): CA 62.800 62.800 63.404 -0.605 RESID 84 (P): CB 31.000 31.000 30.613 0.387 N HA C CA CB H RESID 16 (C): -4.517 0.983 -0.591 -5.414 18.426 -0.322 RESID 17 (L): -1.037 -0.236 0.274 0.468 0.752 -0.443 RESID 18 (S): -0.179 -0.098 0.764 -0.136 -0.671 0.280 RESID 19 (E): 1.520 -0.461 0.880 1.552 -1.354 1.669 RESID 20 (S): 1.048 -0.586 0.963 -1.420 -1.018 0.167 RESID 21 (D): 0.570 -0.180 0.381 -0.490 -0.836 0.181 RESID 22 (A): -0.787 -0.133 0.533 -0.646 -0.477 0.079 RESID 23 (S): 1.398 0.052 ----- 0.563 -0.044 -0.471 RESID 24 (T): ----- -0.179 ----- -0.629 -0.520 ----- RESID 25 (R): -0.306 -0.014 -0.658 -0.781 -0.599 -0.272 RESID 26 (C): -3.656 -0.259 0.935 -1.705 13.085 -0.706 RESID 27 (L): 1.546 -0.333 -0.486 0.061 0.606 -0.704 RESID 28 (D): -0.188 -0.278 0.308 -0.376 -0.285 0.070 RESID 29 (E): -2.065 -0.129 -0.821 -1.563 -0.039 -0.275 RESID 30 (N): 0.072 0.027 0.399 0.724 0.665 -0.848 RESID 31 (N): -0.186 -0.273 -0.063 0.482 0.761 0.056 RESID 32 (Y): -2.760 -0.620 -1.178 0.053 -2.312 0.344 RESID 33 (D): -2.920 -0.118 -0.513 -0.115 1.292 -0.950 RESID 34 (R): 3.193 -0.542 1.148 0.814 -0.350 -0.044 RESID 35 (E): -0.105 -0.336 0.798 0.372 -1.926 0.350 RESID 36 (R): -2.513 -0.002 -0.700 -3.178 -1.301 -1.097 RESID 37 (C): -3.112 0.036 -0.459 -4.359 16.010 -1.051 RESID 38 (S): 0.329 -0.173 ----- 0.535 ----- 0.045 RESID 39 (T): ----- -0.015 ----- -0.469 -0.620 ----- RESID 40 (Y): -0.697 -0.447 1.330 1.187 -0.537 -1.174 RESID 41 (F): 1.018 0.050 1.300 2.882 -0.734 -0.011 RESID 42 (L): -1.308 0.221 -0.157 -0.709 -0.296 -0.710 RESID 43 (R): 0.368 0.249 -0.130 0.677 -1.035 -0.804 RESID 44 (Y): -3.604 -0.327 1.276 1.218 -1.051 -0.652 RESID 46 (N): -1.381 -0.270 0.115 -0.747 -0.654 0.186 RESID 47 (C): 4.262 -1.564 -1.401 -3.721 16.100 -0.197 RESID 48 (R): 1.993 -0.299 0.786 -2.273 -1.392 -0.486 RESID 49 (R): -0.503 -0.160 0.383 -0.399 -0.272 -0.259 RESID 50 (F): -0.020 -0.088 1.139 -0.100 -0.456 -0.485 RESID 51 (W): 1.084 0.089 -0.474 0.061 -0.488 -0.424 RESID 52 (N): -0.122 0.015 0.432 -0.406 -0.550 -0.196 RESID 53 (S): -0.704 -0.377 -0.225 -0.031 -1.538 -0.473 RESID 54 (I): 2.640 -0.022 0.444 -1.645 -0.800 -1.191 RESID 55 (V): 0.081 0.158 -0.436 -1.135 0.452 0.163 RESID 56 (M): -2.095 0.074 0.741 -1.137 -0.323 -0.516 RESID 57 (Q): 2.737 -0.204 0.008 1.206 0.561 -0.311 RESID 58 (R): 1.483 -0.483 0.974 2.233 -1.082 0.305 RESID 59 (R): -1.555 -0.398 1.484 0.858 0.132 0.250 RESID 60 (K): 0.065 -0.146 0.232 0.183 0.170 -0.200 RESID 61 (N): -1.910 -0.077 -1.197 -0.545 -0.101 -0.366 RESID 62 (G): 3.389 ----- -0.504 0.088 ----- -0.312 RESID 63 (V): 6.109 -0.393 -2.936 -0.933 -1.050 0.275 RESID 64 (K): 0.562 -0.532 1.462 -0.549 1.033 -0.239 RESID 65 (P): ----- 0.122 ----- -1.629 1.043 ----- RESID 66 (F): 0.911 0.268 -0.707 0.104 -2.060 0.512 RESID 67 (M): -4.643 0.574 -1.343 -3.570 -1.441 -0.141 RESID 68 (P): ----- -0.347 ----- -0.645 -1.784 ----- RESID 69 (T): -0.117 -0.276 -1.160 0.605 0.533 0.447 RESID 70 (A): -1.128 -0.466 0.259 1.097 -0.407 0.301 RESID 71 (A): -1.519 -0.166 0.754 0.015 -0.543 0.066 RESID 72 (E): -1.218 -0.027 0.432 -1.041 0.455 -0.765 RESID 73 (R): 0.026 -0.176 -0.544 1.222 -1.800 0.179 RESID 74 (D): -1.162 0.006 0.537 -0.269 -0.679 -0.581 RESID 75 (E): 0.049 -0.097 0.058 -0.454 -0.455 -0.932 RESID 76 (I): 1.213 -0.074 0.558 -0.190 0.574 -0.075 RESID 77 (L): -2.764 0.026 0.622 -0.373 -0.087 -0.005 RESID 78 (R): 0.913 -0.059 0.176 1.608 1.178 -0.385 RESID 79 (A): -1.671 -0.093 -0.004 -0.735 -0.250 -0.127 RESID 80 (V): -2.349 0.056 -0.479 -1.313 -0.430 -0.504 RESID 81 (G): 1.375 ----- -0.738 -0.023 ----- -0.593 RESID 82 (N): 3.852 -0.347 1.142 0.149 -1.110 0.363 RESID 83 (M): 1.176 0.057 1.428 -1.626 -2.065 0.229 RESID 84 (P): ----- 0.117 ----- -0.605 0.387 ----- DATA CS_STAT_INFO N RMS: 2.086 ppm Count: 63 Average Difference: 0.156 +/- 2.097 ppm DATA CS_STAT_INFO HA RMS: 0.345 ppm Count: 71 Average Difference: 0.122 +/- 0.325 ppm DATA CS_STAT_INFO C RMS: 0.869 ppm Count: 61 Average Difference: -0.124 +/- 0.867 ppm DATA CS_STAT_INFO CA RMS: 1.462 ppm Count: 69 Average Difference: 0.382 +/- 1.421 ppm DATA CS_STAT_INFO CB RMS: 4.050 ppm Count: 66 Average Difference: -0.549 +/- 4.043 ppm DATA CS_STAT_INFO HN RMS: 0.542 ppm Count: 63 Average Difference: 0.219 +/- 0.500 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 15 (P): HA 4.250 4.250 4.440 -0.190 RESID 15 (P): CA 63.100 63.100 62.282 0.818 RESID 15 (P): CB 32.100 32.100 32.692 -0.592 RESID 16 (C): N 118.700 118.700 120.330 -1.630 RESID 16 (C): HA 5.510 5.510 4.696 0.814 RESID 16 (C): C 175.400 175.400 176.062 -0.662 RESID 16 (C): CA 53.700 53.700 59.074 -5.374 RESID 16 (C): CB 43.400 43.400 25.837 17.562 RESID 16 (C): H 7.980 7.980 8.547 -0.567 RESID 17 (L): N 122.400 122.400 126.789 -4.389 RESID 17 (L): HA 3.970 3.970 4.216 -0.246 RESID 17 (L): C 178.700 178.700 178.638 0.062 RESID 17 (L): CA 58.000 58.000 57.374 0.626 RESID 17 (L): CB 41.900 41.900 41.550 0.350 RESID 17 (L): H 7.420 7.420 8.602 -1.182 RESID 18 (S): N 114.700 114.700 114.674 0.026 RESID 18 (S): HA 4.120 4.120 4.230 -0.110 RESID 18 (S): C 177.700 177.700 176.595 1.105 RESID 18 (S): CA 62.000 62.000 62.064 -0.064 RESID 18 (S): CB 62.000 62.000 62.825 -0.825 RESID 18 (S): H 8.810 8.810 8.585 0.225 RESID 19 (E): N 123.500 123.500 122.051 1.449 RESID 19 (E): HA 3.990 3.990 4.309 -0.319 RESID 19 (E): C 180.300 180.300 178.516 1.784 RESID 19 (E): CA 60.800 60.800 59.378 1.422 RESID 19 (E): CB 28.100 28.100 29.169 -1.069 RESID 19 (E): H 9.690 9.690 8.594 1.096 RESID 20 (S): N 118.100 118.100 115.922 2.178 RESID 20 (S): HA 3.670 3.670 4.208 -0.538 RESID 20 (S): C 177.600 177.600 176.462 1.138 RESID 20 (S): CA 60.900 60.900 62.343 -1.442 RESID 20 (S): CB 61.900 61.900 62.870 -0.970 RESID 20 (S): H 8.590 8.590 8.126 0.464 RESID 21 (D): N 122.700 122.700 122.293 0.407 RESID 21 (D): HA 4.180 4.180 4.417 -0.237 RESID 21 (D): C 178.600 178.600 177.671 0.929 RESID 21 (D): CA 56.800 56.800 56.813 -0.013 RESID 21 (D): CB 39.500 39.500 40.612 -1.112 RESID 21 (D): H 8.630 8.630 8.048 0.582 RESID 22 (A): N 121.100 121.100 122.108 -1.008 RESID 22 (A): HA 3.850 3.850 3.935 -0.085 RESID 22 (A): C 180.100 180.100 179.279 0.821 RESID 22 (A): CA 54.500 54.500 55.206 -0.706 RESID 22 (A): CB 18.000 18.000 18.230 -0.230 RESID 22 (A): H 8.060 8.060 7.807 0.253 RESID 23 (S): N 115.000 115.000 113.791 1.209 RESID 23 (S): HA 3.620 3.620 3.561 0.059 RESID 23 (S): CA 62.000 62.000 61.305 0.695 RESID 23 (S): CB 61.800 61.800 62.918 -1.118 RESID 23 (S): H 7.440 7.440 8.115 -0.675 RESID 24 (T): HA 3.630 3.630 3.815 -0.185 RESID 24 (T): CA 66.300 66.300 66.555 -0.255 RESID 24 (T): CB 67.900 67.900 68.451 -0.551 RESID 25 (R): N 121.200 121.200 121.228 -0.028 RESID 25 (R): HA 3.990 3.990 3.948 0.042 RESID 25 (R): C 177.600 177.600 178.464 -0.864 RESID 25 (R): CA 58.900 58.900 59.777 -0.877 RESID 25 (R): CB 29.000 29.000 29.816 -0.816 RESID 25 (R): H 8.080 8.080 8.301 -0.221 RESID 26 (C): N 116.700 116.700 119.996 -3.296 RESID 26 (C): HA 3.890 3.890 4.074 -0.184 RESID 26 (C): C 177.700 177.700 176.714 0.986 RESID 26 (C): CA 60.400 60.400 62.584 -2.184 RESID 26 (C): CB 38.700 38.700 25.659 13.041 RESID 26 (C): H 7.390 7.390 8.232 -0.842 RESID 27 (L): N 121.800 121.800 120.524 1.276 RESID 27 (L): HA 3.470 3.470 3.836 -0.366 RESID 27 (L): C 178.500 178.500 178.749 -0.249 RESID 27 (L): CA 57.800 57.800 57.564 0.236 RESID 27 (L): CB 41.200 41.200 40.828 0.372 RESID 27 (L): H 7.630 7.630 8.009 -0.379 RESID 28 (D): N 118.800 118.800 118.716 0.084 RESID 28 (D): HA 4.060 4.060 4.186 -0.126 RESID 28 (D): C 178.800 178.800 178.768 0.032 RESID 28 (D): CA 56.700 56.700 57.191 -0.491 RESID 28 (D): CB 40.700 40.700 40.881 -0.181 RESID 28 (D): H 7.990 7.990 7.927 0.063 RESID 29 (E): N 116.600 116.600 118.319 -1.719 RESID 29 (E): HA 4.100 4.100 4.127 -0.027 RESID 29 (E): C 176.800 176.800 177.604 -0.804 RESID 29 (E): CA 56.800 56.800 58.367 -1.567 RESID 29 (E): CB 30.600 30.600 30.359 0.241 RESID 29 (E): H 7.770 7.770 7.997 -0.227 RESID 30 (N): N 117.400 117.400 117.918 -0.518 RESID 30 (N): HA 4.920 4.920 4.861 0.059 RESID 30 (N): C 174.600 174.600 174.421 0.179 RESID 30 (N): CA 52.900 52.900 51.971 0.929 RESID 30 (N): CB 38.900 38.900 37.971 0.929 RESID 30 (N): H 7.470 7.470 8.142 -0.672 RESID 31 (N): N 117.100 117.100 118.073 -0.973 RESID 31 (N): HA 4.140 4.140 4.377 -0.237 RESID 31 (N): C 174.400 174.400 174.472 -0.072 RESID 31 (N): CA 54.600 54.600 54.212 0.388 RESID 31 (N): CB 37.100 37.100 36.682 0.418 RESID 31 (N): H 8.440 8.440 8.918 -0.478 RESID 32 (Y): N 110.300 110.300 113.633 -3.333 RESID 32 (Y): HA 3.400 3.400 4.101 -0.701 RESID 32 (Y): C 174.100 174.100 175.003 -0.903 RESID 32 (Y): CA 59.200 59.200 59.074 0.126 RESID 32 (Y): CB 35.000 35.000 37.132 -2.132 RESID 32 (Y): H 8.640 8.640 8.476 0.164 RESID 33 (D): N 118.800 118.800 121.733 -2.933 RESID 33 (D): HA 4.560 4.560 4.713 -0.153 RESID 33 (D): C 175.800 175.800 176.483 -0.683 RESID 33 (D): CA 53.200 53.200 53.217 -0.016 RESID 33 (D): CB 40.800 40.800 39.416 1.384 RESID 33 (D): H 7.190 7.190 8.310 -1.120 RESID 34 (R): N 124.700 124.700 121.344 3.356 RESID 34 (R): HA 3.580 3.580 3.969 -0.389 RESID 34 (R): C 178.500 178.500 177.941 0.559 RESID 34 (R): CA 58.900 58.900 59.454 -0.554 RESID 34 (R): CB 29.500 29.500 29.928 -0.428 RESID 34 (R): H 8.360 8.360 8.485 -0.125 RESID 35 (E): N 118.400 118.400 119.865 -1.465 RESID 35 (E): HA 4.050 4.050 4.299 -0.249 RESID 35 (E): C 179.700 179.700 179.464 0.236 RESID 35 (E): CA 58.200 58.200 58.816 -0.616 RESID 35 (E): CB 28.300 28.300 29.509 -1.209 RESID 35 (E): H 8.260 8.260 8.250 0.010 RESID 36 (R): N 119.000 119.000 119.418 -0.418 RESID 36 (R): HA 4.190 4.190 4.267 -0.077 RESID 36 (R): C 177.800 177.800 178.199 -0.399 RESID 36 (R): CA 56.900 56.900 57.728 -0.828 RESID 36 (R): CB 29.400 29.400 30.157 -0.757 RESID 36 (R): H 7.730 7.730 7.954 -0.224 RESID 37 (C): N 114.000 114.000 118.829 -4.829 RESID 37 (C): HA 5.140 5.140 4.957 0.183 RESID 37 (C): C 176.000 176.000 175.146 0.854 RESID 37 (C): CA 53.800 53.800 57.407 -3.607 RESID 37 (C): CB 41.400 41.400 25.682 15.718 RESID 37 (C): H 7.300 7.300 8.110 -0.810 RESID 38 (S): N 119.100 119.100 117.695 1.405 RESID 38 (S): HA 4.190 4.190 4.484 -0.294 RESID 38 (S): CA 62.500 62.500 61.544 0.956 RESID 38 (S): H 7.730 7.730 8.084 -0.354 RESID 39 (T): HA 3.890 3.890 4.001 -0.111 RESID 39 (T): CA 65.700 65.700 66.300 -0.600 RESID 39 (T): CB 67.700 67.700 68.307 -0.607 RESID 40 (Y): N 120.300 120.300 121.399 -1.099 RESID 40 (Y): HA 3.940 3.940 4.311 -0.371 RESID 40 (Y): C 179.700 179.700 178.264 1.436 RESID 40 (Y): CA 61.700 61.700 61.571 0.129 RESID 40 (Y): CB 37.400 37.400 38.018 -0.618 RESID 40 (Y): H 7.190 7.190 7.803 -0.613 RESID 41 (F): N 120.200 120.200 119.931 0.269 RESID 41 (F): HA 4.370 4.370 4.211 0.159 RESID 41 (F): C 178.400 178.400 177.211 1.189 RESID 41 (F): CA 61.800 61.800 59.190 2.611 RESID 41 (F): CB 38.200 38.200 38.908 -0.708 RESID 41 (F): H 7.640 7.640 7.843 -0.203 RESID 42 (L): N 121.600 121.600 121.687 -0.087 RESID 42 (L): HA 4.100 4.100 3.886 0.214 RESID 42 (L): C 178.000 178.000 178.174 -0.174 RESID 42 (L): CA 57.600 57.600 58.492 -0.892 RESID 42 (L): CB 41.300 41.300 41.643 -0.343 RESID 42 (L): H 8.320 8.320 8.986 -0.666 RESID 43 (R): N 118.200 118.200 117.444 0.756 RESID 43 (R): HA 4.140 4.140 3.989 0.151 RESID 43 (R): C 178.600 178.600 178.875 -0.275 RESID 43 (R): CA 60.700 60.700 59.552 1.148 RESID 43 (R): CB 29.000 29.000 30.069 -1.069 RESID 43 (R): H 7.700 7.700 8.277 -0.577 RESID 44 (Y): N 117.700 117.700 121.860 -4.160 RESID 44 (Y): HA 3.950 3.950 4.190 -0.240 RESID 44 (Y): C 178.500 178.500 176.551 1.949 RESID 44 (Y): CA 62.200 62.200 61.415 0.785 RESID 44 (Y): CB 37.600 37.600 38.608 -1.008 RESID 44 (Y): H 7.660 7.660 8.439 -0.779 RESID 46 (N): N 117.700 117.700 117.859 -0.159 RESID 46 (N): HA 4.340 4.340 4.464 -0.124 RESID 46 (N): C 177.800 177.800 177.797 0.003 RESID 46 (N): CA 55.100 55.100 55.813 -0.714 RESID 46 (N): CB 37.200 37.200 37.891 -0.691 RESID 46 (N): H 8.640 8.640 8.494 0.146 RESID 47 (C): N 124.800 124.800 120.714 4.086 RESID 47 (C): HA 2.620 2.620 4.176 -1.556 RESID 47 (C): C 175.500 175.500 176.355 -0.855 RESID 47 (C): CA 59.600 59.600 62.389 -2.789 RESID 47 (C): CB 41.800 41.800 25.901 15.899 RESID 47 (C): H 8.280 8.280 8.165 0.115 RESID 48 (R): N 121.100 121.100 120.714 0.386 RESID 48 (R): HA 3.690 3.690 4.302 -0.612 RESID 48 (R): C 179.600 179.600 178.604 0.996 RESID 48 (R): CA 57.200 57.200 58.200 -1.000 RESID 48 (R): CB 28.200 28.200 28.567 -0.367 RESID 48 (R): H 8.000 8.000 8.025 -0.025 RESID 49 (R): N 118.800 118.800 120.521 -1.721 RESID 49 (R): HA 3.880 3.880 4.022 -0.142 RESID 49 (R): C 178.900 178.900 178.276 0.624 RESID 49 (R): CA 59.400 59.400 59.498 -0.098 RESID 49 (R): CB 29.800 29.800 30.004 -0.204 RESID 49 (R): H 8.150 8.150 8.507 -0.357 RESID 50 (F): N 121.000 121.000 120.921 0.079 RESID 50 (F): HA 3.940 3.940 4.069 -0.129 RESID 50 (F): C 178.300 178.300 177.024 1.276 RESID 50 (F): CA 61.800 61.800 61.878 -0.078 RESID 50 (F): CB 38.200 38.200 38.689 -0.489 RESID 50 (F): H 7.890 7.890 8.226 -0.336 RESID 51 (W): N 118.900 118.900 117.962 0.938 RESID 51 (W): HA 4.210 4.210 4.092 0.118 RESID 51 (W): C 178.200 178.200 178.631 -0.431 RESID 51 (W): CA 59.900 59.900 60.878 -0.978 RESID 51 (W): CB 28.800 28.800 29.306 -0.506 RESID 51 (W): H 8.060 8.060 7.795 0.265 RESID 52 (N): N 118.400 118.400 117.659 0.741 RESID 52 (N): HA 4.470 4.470 4.486 -0.016 RESID 52 (N): C 178.000 178.000 177.902 0.098 RESID 52 (N): CA 55.900 55.900 56.152 -0.252 RESID 52 (N): CB 37.500 37.500 37.712 -0.212 RESID 52 (N): H 8.550 8.550 8.883 -0.333 RESID 53 (S): N 116.000 116.000 117.400 -1.400 RESID 53 (S): HA 3.800 3.800 4.193 -0.393 RESID 53 (S): C 176.500 176.500 176.240 0.260 RESID 53 (S): CA 62.100 62.100 62.056 0.044 RESID 53 (S): CB 61.400 61.400 62.910 -1.510 RESID 53 (S): H 7.570 7.570 7.978 -0.408 RESID 54 (I): N 124.700 124.700 122.175 2.525 RESID 54 (I): HA 3.670 3.670 3.628 0.042 RESID 54 (I): C 178.100 178.100 177.776 0.324 RESID 54 (I): CA 62.200 62.200 64.089 -1.889 RESID 54 (I): CB 35.900 35.900 36.544 -0.644 RESID 54 (I): H 7.020 7.020 8.019 -0.999 RESID 55 (V): N 121.600 121.600 121.006 0.594 RESID 55 (V): HA 3.880 3.880 3.878 0.002 RESID 55 (V): C 178.300 178.300 178.648 -0.348 RESID 55 (V): CA 65.700 65.700 66.510 -0.810 RESID 55 (V): CB 31.500 31.500 30.945 0.555 RESID 55 (V): H 8.540 8.540 8.321 0.219 RESID 56 (M): N 116.300 116.300 118.288 -1.988 RESID 56 (M): HA 3.920 3.920 3.927 -0.007 RESID 56 (M): C 179.200 179.200 178.824 0.376 RESID 56 (M): CA 58.400 58.400 58.189 0.211 RESID 56 (M): CB 31.800 31.800 31.351 0.449 RESID 56 (M): H 7.860 7.860 8.092 -0.232 RESID 57 (Q): N 119.900 119.900 116.454 3.446 RESID 57 (Q): HA 3.910 3.910 4.060 -0.150 RESID 57 (Q): C 178.300 178.300 178.062 0.238 RESID 57 (Q): CA 59.000 59.000 57.608 1.392 RESID 57 (Q): CB 28.400 28.400 28.126 0.274 RESID 57 (Q): H 7.610 7.610 8.419 -0.809 RESID 58 (R): N 121.500 121.500 118.561 2.939 RESID 58 (R): HA 3.900 3.900 4.348 -0.448 RESID 58 (R): C 179.300 179.300 178.565 0.735 RESID 58 (R): CA 60.100 60.100 58.309 1.791 RESID 58 (R): CB 29.500 29.500 30.889 -1.389 RESID 58 (R): H 8.480 8.480 7.996 0.484 RESID 59 (R): N 119.000 119.000 119.318 -0.318 RESID 59 (R): HA 3.330 3.330 3.280 0.050 RESID 59 (R): C 179.800 179.800 176.960 2.840 RESID 59 (R): CA 59.100 59.100 57.633 1.467 RESID 59 (R): CB 29.500 29.500 29.386 0.114 RESID 59 (R): H 8.650 8.650 7.956 0.694 RESID 60 (K): N 120.000 120.000 117.198 2.802 RESID 60 (K): HA 3.870 3.870 4.040 -0.170 RESID 60 (K): C 178.000 178.000 178.015 -0.015 RESID 60 (K): CA 58.900 58.900 58.558 0.342 RESID 60 (K): CB 31.800 31.800 31.963 -0.163 RESID 60 (K): H 7.700 7.700 7.745 -0.045 RESID 61 (N): N 114.100 114.100 115.967 -1.867 RESID 61 (N): HA 4.680 4.680 4.763 -0.083 RESID 61 (N): C 175.100 175.100 176.379 -1.279 RESID 61 (N): CA 53.100 53.100 53.584 -0.485 RESID 61 (N): CB 39.100 39.100 39.700 -0.600 RESID 61 (N): H 7.730 7.730 7.855 -0.125 RESID 62 (G): N 110.900 110.900 107.661 3.239 RESID 62 (G): C 174.000 174.000 174.638 -0.638 RESID 62 (G): CA 46.600 46.600 46.437 0.163 RESID 62 (G): H 7.850 7.850 7.973 -0.123 RESID 63 (V): N 124.100 124.100 117.551 6.549 RESID 63 (V): HA 3.760 3.760 4.215 -0.455 RESID 63 (V): C 172.600 172.600 175.058 -2.458 RESID 63 (V): CA 62.400 62.400 62.974 -0.574 RESID 63 (V): CB 32.100 32.100 33.025 -0.925 RESID 63 (V): H 8.540 8.540 8.562 -0.022 RESID 64 (K): N 122.100 122.100 120.366 1.734 RESID 64 (K): HA 3.990 3.990 4.735 -0.745 RESID 64 (K): C 175.600 175.600 173.762 1.838 RESID 64 (K): CA 52.700 52.700 53.108 -0.408 RESID 64 (K): CB 33.100 33.100 33.204 -0.104 RESID 64 (K): H 7.670 7.670 7.648 0.022 RESID 65 (P): HA 4.140 4.140 4.237 -0.097 RESID 65 (P): CA 61.300 61.300 62.896 -1.596 RESID 65 (P): CB 32.700 32.700 31.397 1.303 RESID 66 (F): N 123.500 123.500 123.878 -0.378 RESID 66 (F): HA 4.580 4.580 4.285 0.295 RESID 66 (F): C 176.100 176.100 176.755 -0.655 RESID 66 (F): CA 59.000 59.000 59.345 -0.345 RESID 66 (F): CB 37.000 37.000 38.653 -1.653 RESID 66 (F): H 8.160 8.160 7.431 0.729 RESID 67 (M): N 114.700 114.700 119.269 -4.569 RESID 67 (M): HA 5.110 5.110 4.644 0.466 RESID 67 (M): C 173.300 173.300 174.724 -1.424 RESID 67 (M): CA 50.300 50.300 53.448 -3.148 RESID 67 (M): CB 29.900 29.900 31.226 -1.326 RESID 67 (M): H 7.830 7.830 8.009 -0.179 RESID 68 (P): HA 4.250 4.250 4.757 -0.507 RESID 68 (P): CA 61.900 61.900 62.453 -0.553 RESID 68 (P): CB 30.800 30.800 33.013 -2.212 RESID 69 (T): N 111.100 111.100 111.021 0.079 RESID 69 (T): HA 4.030 4.030 4.422 -0.392 RESID 69 (T): C 175.000 175.000 175.869 -0.869 RESID 69 (T): CA 61.100 61.100 60.094 1.006 RESID 69 (T): CB 70.400 70.400 71.110 -0.710 RESID 69 (T): H 8.260 8.260 8.291 -0.031 RESID 70 (A): N 123.100 123.100 124.430 -1.330 RESID 70 (A): HA 3.520 3.520 3.996 -0.476 RESID 70 (A): C 179.900 179.900 179.294 0.606 RESID 70 (A): CA 56.300 56.300 55.386 0.914 RESID 70 (A): CB 17.400 17.400 18.329 -0.929 RESID 70 (A): H 8.900 8.900 8.651 0.249 RESID 71 (A): N 118.600 118.600 119.930 -1.330 RESID 71 (A): HA 4.060 4.060 4.109 -0.049 RESID 71 (A): C 180.800 180.800 179.921 0.879 RESID 71 (A): CA 54.500 54.500 54.743 -0.243 RESID 71 (A): CB 17.700 17.700 18.294 -0.594 RESID 71 (A): H 8.510 8.510 8.614 -0.104 RESID 72 (E): N 118.700 118.700 119.285 -0.585 RESID 72 (E): HA 4.020 4.020 4.057 -0.037 RESID 72 (E): C 179.700 179.700 179.238 0.462 RESID 72 (E): CA 58.700 58.700 59.469 -0.770 RESID 72 (E): CB 30.100 30.100 29.573 0.527 RESID 72 (E): H 7.180 7.180 7.754 -0.574 RESID 73 (R): N 119.100 119.100 119.486 -0.386 RESID 73 (R): HA 4.020 4.020 4.263 -0.243 RESID 73 (R): C 178.200 178.200 178.864 -0.664 RESID 73 (R): CA 61.000 61.000 59.775 1.225 RESID 73 (R): CB 28.200 28.200 29.986 -1.786 RESID 73 (R): H 8.850 8.850 8.609 0.241 RESID 74 (D): N 117.900 117.900 119.238 -1.338 RESID 74 (D): HA 4.430 4.430 4.474 -0.044 RESID 74 (D): C 178.900 178.900 178.312 0.588 RESID 74 (D): CA 57.400 57.400 57.564 -0.164 RESID 74 (D): CB 40.200 40.200 40.872 -0.672 RESID 74 (D): H 7.700 7.700 8.289 -0.589 RESID 75 (E): N 119.300 119.300 119.508 -0.208 RESID 75 (E): HA 4.020 4.020 4.132 -0.112 RESID 75 (E): C 179.400 179.400 179.335 0.065 RESID 75 (E): CA 58.500 58.500 58.900 -0.400 RESID 75 (E): CB 29.000 29.000 29.391 -0.391 RESID 75 (E): H 7.200 7.200 8.154 -0.954 RESID 76 (I): N 122.800 122.800 121.389 1.411 RESID 76 (I): HA 3.750 3.750 3.816 -0.066 RESID 76 (I): C 178.800 178.800 178.063 0.737 RESID 76 (I): CA 65.200 65.200 65.436 -0.236 RESID 76 (I): CB 38.800 38.800 38.249 0.551 RESID 76 (I): H 8.360 8.360 8.544 -0.184 RESID 77 (L): N 118.200 118.200 120.940 -2.740 RESID 77 (L): HA 4.000 4.000 3.901 0.099 RESID 77 (L): C 180.100 180.100 179.470 0.630 RESID 77 (L): CA 57.600 57.600 58.284 -0.684 RESID 77 (L): CB 41.400 41.400 41.581 -0.181 RESID 77 (L): H 8.590 8.590 8.499 0.091 RESID 78 (R): N 119.400 119.400 118.423 0.977 RESID 78 (R): HA 3.970 3.970 4.102 -0.132 RESID 78 (R): C 178.700 178.700 178.390 0.310 RESID 78 (R): CA 58.800 58.800 58.790 0.010 RESID 78 (R): CB 29.900 29.900 29.988 -0.087 RESID 78 (R): H 7.910 7.910 8.279 -0.369 RESID 79 (A): N 120.100 120.100 121.984 -1.884 RESID 79 (A): HA 4.100 4.100 4.254 -0.154 RESID 79 (A): C 179.400 179.400 179.398 0.002 RESID 79 (A): CA 53.600 53.600 54.219 -0.619 RESID 79 (A): CB 18.200 18.200 18.689 -0.489 RESID 79 (A): H 7.660 7.660 7.705 -0.045 RESID 80 (V): N 115.400 115.400 117.202 -1.802 RESID 80 (V): HA 3.900 3.900 3.691 0.209 RESID 80 (V): C 177.100 177.100 177.374 -0.274 RESID 80 (V): CA 63.700 63.700 64.880 -1.180 RESID 80 (V): CB 31.500 31.500 31.967 -0.467 RESID 80 (V): H 7.490 7.490 7.937 -0.447 RESID 81 (G): N 107.500 107.500 106.779 0.721 RESID 81 (G): C 173.300 173.300 173.916 -0.616 RESID 81 (G): CA 45.300 45.300 45.472 -0.172 RESID 81 (G): H 7.450 7.450 8.254 -0.804 RESID 82 (N): N 120.400 120.400 116.551 3.849 RESID 82 (N): HA 4.390 4.390 4.778 -0.388 RESID 82 (N): C 174.300 174.300 172.976 1.324 RESID 82 (N): CA 52.100 52.100 51.952 0.148 RESID 82 (N): CB 39.000 39.000 40.299 -1.299 RESID 82 (N): H 7.860 7.860 7.472 0.388 RESID 83 (M): N 121.800 121.800 120.376 1.424 RESID 83 (M): HA 4.340 4.340 4.422 -0.082 RESID 83 (M): C 176.500 176.500 174.915 1.585 RESID 83 (M): CA 52.500 52.500 53.374 -0.874 RESID 83 (M): CB 30.900 30.900 33.383 -2.483 RESID 83 (M): H 8.370 8.370 8.179 0.191 RESID 84 (P): HA 4.150 4.150 4.144 0.006 RESID 84 (P): CA 62.800 62.800 63.288 -0.488 RESID 84 (P): CB 31.000 31.000 30.865 0.135 N HA C CA CB H RESID 16 (C): -1.630 0.814 -0.662 -5.374 17.562 -0.567 RESID 17 (L): -4.389 -0.246 0.062 0.626 0.350 -1.182 RESID 18 (S): 0.026 -0.110 1.105 -0.064 -0.825 0.225 RESID 19 (E): 1.449 -0.319 1.784 1.422 -1.069 1.096 RESID 20 (S): 2.178 -0.538 1.138 -1.442 -0.970 0.464 RESID 21 (D): 0.407 -0.237 0.929 -0.013 -1.112 0.582 RESID 22 (A): -1.008 -0.085 0.821 -0.706 -0.230 0.253 RESID 23 (S): 1.209 0.059 ----- 0.695 -1.118 -0.675 RESID 24 (T): ----- -0.185 ----- -0.255 -0.551 ----- RESID 25 (R): -0.028 0.042 -0.864 -0.877 -0.816 -0.221 RESID 26 (C): -3.296 -0.184 0.986 -2.184 13.041 -0.842 RESID 27 (L): 1.276 -0.366 -0.249 0.236 0.372 -0.379 RESID 28 (D): 0.084 -0.126 0.032 -0.491 -0.181 0.063 RESID 29 (E): -1.719 -0.027 -0.804 -1.567 0.241 -0.227 RESID 30 (N): -0.518 0.059 0.179 0.929 0.929 -0.672 RESID 31 (N): -0.973 -0.237 -0.072 0.388 0.418 -0.478 RESID 32 (Y): -3.333 -0.701 -0.903 0.126 -2.132 0.164 RESID 33 (D): -2.933 -0.153 -0.683 -0.016 1.384 -1.120 RESID 34 (R): 3.356 -0.389 0.559 -0.554 -0.428 -0.125 RESID 35 (E): -1.465 -0.249 0.236 -0.616 -1.209 0.010 RESID 36 (R): -0.418 -0.077 -0.399 -0.828 -0.757 -0.224 RESID 37 (C): -4.829 0.183 0.854 -3.607 15.718 -0.810 RESID 38 (S): 1.405 -0.294 ----- 0.956 ----- -0.354 RESID 39 (T): ----- -0.111 ----- -0.600 -0.607 ----- RESID 40 (Y): -1.099 -0.371 1.436 0.129 -0.618 -0.613 RESID 41 (F): 0.269 0.159 1.189 2.611 -0.708 -0.203 RESID 42 (L): -0.087 0.214 -0.174 -0.892 -0.343 -0.666 RESID 43 (R): 0.756 0.151 -0.275 1.148 -1.069 -0.577 RESID 44 (Y): -4.160 -0.240 1.949 0.785 -1.008 -0.779 RESID 46 (N): -0.159 -0.124 0.003 -0.714 -0.691 0.146 RESID 47 (C): 4.086 -1.556 -0.855 -2.789 15.899 0.115 RESID 48 (R): 0.386 -0.612 0.996 -1.000 -0.367 -0.025 RESID 49 (R): -1.721 -0.142 0.624 -0.098 -0.204 -0.357 RESID 50 (F): 0.079 -0.129 1.276 -0.078 -0.489 -0.336 RESID 51 (W): 0.938 0.118 -0.431 -0.978 -0.506 0.265 RESID 52 (N): 0.741 -0.016 0.098 -0.252 -0.212 -0.333 RESID 53 (S): -1.400 -0.393 0.260 0.044 -1.510 -0.408 RESID 54 (I): 2.525 0.042 0.324 -1.889 -0.644 -0.999 RESID 55 (V): 0.594 0.002 -0.348 -0.810 0.555 0.219 RESID 56 (M): -1.988 -0.007 0.376 0.211 0.449 -0.232 RESID 57 (Q): 3.446 -0.150 0.238 1.392 0.274 -0.809 RESID 58 (R): 2.939 -0.448 0.735 1.791 -1.389 0.484 RESID 59 (R): -0.318 0.050 2.840 1.467 0.114 0.694 RESID 60 (K): 2.802 -0.170 -0.015 0.342 -0.163 -0.045 RESID 61 (N): -1.867 -0.083 -1.279 -0.485 -0.600 -0.125 RESID 62 (G): 3.239 ----- -0.638 0.163 ----- -0.123 RESID 63 (V): 6.549 -0.455 -2.458 -0.574 -0.925 -0.022 RESID 64 (K): 1.734 -0.745 1.838 -0.408 -0.104 0.022 RESID 65 (P): ----- -0.097 ----- -1.596 1.303 ----- RESID 66 (F): -0.378 0.295 -0.655 -0.345 -1.653 0.729 RESID 67 (M): -4.569 0.466 -1.424 -3.148 -1.326 -0.179 RESID 68 (P): ----- -0.507 ----- -0.553 -2.212 ----- RESID 69 (T): 0.079 -0.392 -0.869 1.006 -0.710 -0.031 RESID 70 (A): -1.330 -0.476 0.606 0.914 -0.929 0.249 RESID 71 (A): -1.330 -0.049 0.879 -0.243 -0.594 -0.104 RESID 72 (E): -0.585 -0.037 0.462 -0.770 0.527 -0.574 RESID 73 (R): -0.386 -0.243 -0.664 1.225 -1.786 0.241 RESID 74 (D): -1.338 -0.044 0.588 -0.164 -0.672 -0.589 RESID 75 (E): -0.208 -0.112 0.065 -0.400 -0.391 -0.954 RESID 76 (I): 1.411 -0.066 0.737 -0.236 0.551 -0.184 RESID 77 (L): -2.740 0.099 0.630 -0.684 -0.181 0.091 RESID 78 (R): 0.977 -0.132 0.310 0.010 -0.087 -0.369 RESID 79 (A): -1.884 -0.154 0.002 -0.619 -0.489 -0.045 RESID 80 (V): -1.802 0.209 -0.274 -1.180 -0.467 -0.447 RESID 81 (G): 0.721 ----- -0.616 -0.172 ----- -0.804 RESID 82 (N): 3.849 -0.388 1.324 0.148 -1.299 0.388 RESID 83 (M): 1.424 -0.082 1.585 -0.874 -2.483 0.191 RESID 84 (P): ----- 0.006 ----- -0.488 0.135 ----- DATA CS_STAT_INFO N RMS: 2.217 ppm Count: 63 Average Difference: 0.079 +/- 2.233 ppm DATA CS_STAT_INFO HA RMS: 0.344 ppm Count: 71 Average Difference: 0.134 +/- 0.320 ppm DATA CS_STAT_INFO C RMS: 0.955 ppm Count: 61 Average Difference: -0.237 +/- 0.933 ppm DATA CS_STAT_INFO CA RMS: 1.279 ppm Count: 69 Average Difference: 0.320 +/- 1.247 ppm DATA CS_STAT_INFO CB RMS: 3.954 ppm Count: 66 Average Difference: -0.461 +/- 3.957 ppm DATA CS_STAT_INFO HN RMS: 0.508 ppm Count: 63 Average Difference: 0.192 +/- 0.474 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 15 (P): HA 4.250 4.250 4.149 0.101 RESID 15 (P): CA 63.100 63.100 62.250 0.850 RESID 15 (P): CB 32.100 32.100 32.492 -0.392 RESID 16 (C): N 118.700 118.700 119.932 -1.232 RESID 16 (C): HA 5.510 5.510 4.541 0.969 RESID 16 (C): C 175.400 175.400 175.829 -0.429 RESID 16 (C): CA 53.700 53.700 58.454 -4.754 RESID 16 (C): CB 43.400 43.400 25.568 17.832 RESID 16 (C): H 7.980 7.980 7.741 0.239 RESID 17 (L): N 122.400 122.400 125.226 -2.826 RESID 17 (L): HA 3.970 3.970 4.156 -0.186 RESID 17 (L): C 178.700 178.700 178.385 0.315 RESID 17 (L): CA 58.000 58.000 57.930 0.070 RESID 17 (L): CB 41.900 41.900 42.175 -0.275 RESID 17 (L): H 7.420 7.420 8.638 -1.218 RESID 18 (S): N 114.700 114.700 114.207 0.493 RESID 18 (S): HA 4.120 4.120 4.187 -0.067 RESID 18 (S): C 177.700 177.700 176.510 1.190 RESID 18 (S): CA 62.000 62.000 62.650 -0.650 RESID 18 (S): CB 62.000 62.000 62.789 -0.789 RESID 18 (S): H 8.810 8.810 8.327 0.483 RESID 19 (E): N 123.500 123.500 122.494 1.006 RESID 19 (E): HA 3.990 3.990 4.246 -0.256 RESID 19 (E): C 180.300 180.300 178.609 1.691 RESID 19 (E): CA 60.800 60.800 58.906 1.894 RESID 19 (E): CB 28.100 28.100 29.253 -1.153 RESID 19 (E): H 9.690 9.690 7.956 1.734 RESID 20 (S): N 118.100 118.100 115.804 2.296 RESID 20 (S): HA 3.670 3.670 4.196 -0.526 RESID 20 (S): C 177.600 177.600 176.439 1.161 RESID 20 (S): CA 60.900 60.900 61.764 -0.864 RESID 20 (S): CB 61.900 61.900 63.017 -1.117 RESID 20 (S): H 8.590 8.590 8.287 0.303 RESID 21 (D): N 122.700 122.700 122.233 0.467 RESID 21 (D): HA 4.180 4.180 4.376 -0.196 RESID 21 (D): C 178.600 178.600 177.728 0.872 RESID 21 (D): CA 56.800 56.800 57.391 -0.591 RESID 21 (D): CB 39.500 39.500 40.853 -1.353 RESID 21 (D): H 8.630 8.630 8.198 0.432 RESID 22 (A): N 121.100 121.100 121.100 0.000 RESID 22 (A): HA 3.850 3.850 4.131 -0.281 RESID 22 (A): C 180.100 180.100 179.530 0.570 RESID 22 (A): CA 54.500 54.500 55.022 -0.522 RESID 22 (A): CB 18.000 18.000 18.514 -0.514 RESID 22 (A): H 8.060 8.060 7.859 0.201 RESID 23 (S): N 115.000 115.000 114.358 0.642 RESID 23 (S): HA 3.620 3.620 3.403 0.217 RESID 23 (S): CA 62.000 62.000 61.175 0.825 RESID 23 (S): CB 61.800 61.800 62.875 -1.075 RESID 23 (S): H 7.440 7.440 8.509 -1.069 RESID 24 (T): HA 3.630 3.630 3.867 -0.237 RESID 24 (T): CA 66.300 66.300 67.296 -0.996 RESID 24 (T): CB 67.900 67.900 68.396 -0.496 RESID 25 (R): N 121.200 121.200 121.524 -0.324 RESID 25 (R): HA 3.990 3.990 3.985 0.005 RESID 25 (R): C 177.600 177.600 178.312 -0.712 RESID 25 (R): CA 58.900 58.900 59.980 -1.080 RESID 25 (R): CB 29.000 29.000 29.913 -0.913 RESID 25 (R): H 8.080 8.080 8.256 -0.176 RESID 26 (C): N 116.700 116.700 120.174 -3.474 RESID 26 (C): HA 3.890 3.890 4.109 -0.219 RESID 26 (C): C 177.700 177.700 176.551 1.149 RESID 26 (C): CA 60.400 60.400 62.273 -1.873 RESID 26 (C): CB 38.700 38.700 25.635 13.065 RESID 26 (C): H 7.390 7.390 7.984 -0.594 RESID 27 (L): N 121.800 121.800 119.718 2.082 RESID 27 (L): HA 3.470 3.470 3.946 -0.476 RESID 27 (L): C 178.500 178.500 178.878 -0.378 RESID 27 (L): CA 57.800 57.800 57.019 0.781 RESID 27 (L): CB 41.200 41.200 40.747 0.453 RESID 27 (L): H 7.630 7.630 8.348 -0.718 RESID 28 (D): N 118.800 118.800 120.290 -1.490 RESID 28 (D): HA 4.060 4.060 4.235 -0.175 RESID 28 (D): C 178.800 178.800 179.256 -0.456 RESID 28 (D): CA 56.700 56.700 57.156 -0.455 RESID 28 (D): CB 40.700 40.700 40.292 0.408 RESID 28 (D): H 7.990 7.990 8.221 -0.231 RESID 29 (E): N 116.600 116.600 118.383 -1.783 RESID 29 (E): HA 4.100 4.100 4.097 0.003 RESID 29 (E): C 176.800 176.800 177.431 -0.631 RESID 29 (E): CA 56.800 56.800 58.521 -1.721 RESID 29 (E): CB 30.600 30.600 30.279 0.322 RESID 29 (E): H 7.770 7.770 7.986 -0.216 RESID 30 (N): N 117.400 117.400 116.428 0.972 RESID 30 (N): HA 4.920 4.920 4.820 0.100 RESID 30 (N): C 174.600 174.600 174.382 0.218 RESID 30 (N): CA 52.900 52.900 51.694 1.206 RESID 30 (N): CB 38.900 38.900 38.631 0.269 RESID 30 (N): H 7.470 7.470 8.119 -0.649 RESID 31 (N): N 117.100 117.100 120.337 -3.237 RESID 31 (N): HA 4.140 4.140 4.328 -0.188 RESID 31 (N): C 174.400 174.400 174.561 -0.161 RESID 31 (N): CA 54.600 54.600 54.060 0.540 RESID 31 (N): CB 37.100 37.100 36.953 0.147 RESID 31 (N): H 8.440 8.440 8.861 -0.421 RESID 32 (Y): N 110.300 110.300 112.618 -2.318 RESID 32 (Y): HA 3.400 3.400 3.993 -0.593 RESID 32 (Y): C 174.100 174.100 175.344 -1.244 RESID 32 (Y): CA 59.200 59.200 59.415 -0.215 RESID 32 (Y): CB 35.000 35.000 37.235 -2.235 RESID 32 (Y): H 8.640 8.640 8.524 0.117 RESID 33 (D): N 118.800 118.800 121.688 -2.888 RESID 33 (D): HA 4.560 4.560 4.667 -0.107 RESID 33 (D): C 175.800 175.800 176.251 -0.451 RESID 33 (D): CA 53.200 53.200 53.623 -0.423 RESID 33 (D): CB 40.800 40.800 39.487 1.313 RESID 33 (D): H 7.190 7.190 8.143 -0.953 RESID 34 (R): N 124.700 124.700 121.403 3.297 RESID 34 (R): HA 3.580 3.580 4.032 -0.452 RESID 34 (R): C 178.500 178.500 177.529 0.971 RESID 34 (R): CA 58.900 58.900 58.559 0.341 RESID 34 (R): CB 29.500 29.500 30.031 -0.531 RESID 34 (R): H 8.360 8.360 8.421 -0.061 RESID 35 (E): N 118.400 118.400 119.478 -1.078 RESID 35 (E): HA 4.050 4.050 4.235 -0.185 RESID 35 (E): C 179.700 179.700 179.089 0.611 RESID 35 (E): CA 58.200 58.200 58.544 -0.344 RESID 35 (E): CB 28.300 28.300 29.672 -1.372 RESID 35 (E): H 8.260 8.260 7.827 0.433 RESID 36 (R): N 119.000 119.000 118.974 0.026 RESID 36 (R): HA 4.190 4.190 4.246 -0.056 RESID 36 (R): C 177.800 177.800 177.490 0.310 RESID 36 (R): CA 56.900 56.900 58.876 -1.976 RESID 36 (R): CB 29.400 29.400 30.473 -1.073 RESID 36 (R): H 7.730 7.730 8.374 -0.644 RESID 37 (C): N 114.000 114.000 118.572 -4.572 RESID 37 (C): HA 5.140 5.140 5.016 0.124 RESID 37 (C): C 176.000 176.000 176.271 -0.271 RESID 37 (C): CA 53.800 53.800 57.346 -3.546 RESID 37 (C): CB 41.400 41.400 26.299 15.101 RESID 37 (C): H 7.300 7.300 8.169 -0.869 RESID 38 (S): N 119.100 119.100 118.646 0.454 RESID 38 (S): HA 4.190 4.190 4.440 -0.250 RESID 38 (S): CA 62.500 62.500 62.223 0.277 RESID 38 (S): H 7.730 7.730 8.245 -0.515 RESID 39 (T): HA 3.890 3.890 4.011 -0.121 RESID 39 (T): CA 65.700 65.700 66.693 -0.993 RESID 39 (T): CB 67.700 67.700 68.574 -0.874 RESID 40 (Y): N 120.300 120.300 121.118 -0.818 RESID 40 (Y): HA 3.940 3.940 4.569 -0.629 RESID 40 (Y): C 179.700 179.700 178.094 1.606 RESID 40 (Y): CA 61.700 61.700 60.422 1.278 RESID 40 (Y): CB 37.400 37.400 38.093 -0.693 RESID 40 (Y): H 7.190 7.190 8.134 -0.944 RESID 41 (F): N 120.200 120.200 120.245 -0.045 RESID 41 (F): HA 4.370 4.370 4.140 0.230 RESID 41 (F): C 178.400 178.400 176.808 1.592 RESID 41 (F): CA 61.800 61.800 60.319 1.480 RESID 41 (F): CB 38.200 38.200 38.859 -0.659 RESID 41 (F): H 7.640 7.640 7.832 -0.192 RESID 42 (L): N 121.600 121.600 121.645 -0.045 RESID 42 (L): HA 4.100 4.100 3.534 0.566 RESID 42 (L): C 178.000 178.000 178.220 -0.220 RESID 42 (L): CA 57.600 57.600 58.214 -0.614 RESID 42 (L): CB 41.300 41.300 41.609 -0.310 RESID 42 (L): H 8.320 8.320 8.735 -0.415 RESID 43 (R): N 118.200 118.200 117.738 0.462 RESID 43 (R): HA 4.140 4.140 3.888 0.252 RESID 43 (R): C 178.600 178.600 178.754 -0.154 RESID 43 (R): CA 60.700 60.700 59.805 0.895 RESID 43 (R): CB 29.000 29.000 30.062 -1.062 RESID 43 (R): H 7.700 7.700 8.244 -0.544 RESID 44 (Y): N 117.700 117.700 121.732 -4.032 RESID 44 (Y): HA 3.950 3.950 4.164 -0.214 RESID 44 (Y): C 178.500 178.500 177.284 1.216 RESID 44 (Y): CA 62.200 62.200 61.029 1.171 RESID 44 (Y): CB 37.600 37.600 38.604 -1.004 RESID 44 (Y): H 7.660 7.660 8.307 -0.647 RESID 46 (N): N 117.700 117.700 119.338 -1.638 RESID 46 (N): HA 4.340 4.340 4.563 -0.223 RESID 46 (N): C 177.800 177.800 177.755 0.045 RESID 46 (N): CA 55.100 55.100 55.761 -0.661 RESID 46 (N): CB 37.200 37.200 37.772 -0.572 RESID 46 (N): H 8.640 8.640 8.336 0.304 RESID 47 (C): N 124.800 124.800 119.876 4.924 RESID 47 (C): HA 2.620 2.620 4.199 -1.579 RESID 47 (C): C 175.500 175.500 176.789 -1.289 RESID 47 (C): CA 59.600 59.600 63.069 -3.469 RESID 47 (C): CB 41.800 41.800 25.576 16.224 RESID 47 (C): H 8.280 8.280 8.542 -0.262 RESID 48 (R): N 121.100 121.100 119.806 1.294 RESID 48 (R): HA 3.690 3.690 4.182 -0.492 RESID 48 (R): C 179.600 179.600 179.085 0.515 RESID 48 (R): CA 57.200 57.200 59.281 -2.081 RESID 48 (R): CB 28.200 28.200 29.519 -1.319 RESID 48 (R): H 8.000 8.000 7.813 0.187 RESID 49 (R): N 118.800 118.800 118.999 -0.199 RESID 49 (R): HA 3.880 3.880 4.016 -0.136 RESID 49 (R): C 178.900 178.900 178.539 0.361 RESID 49 (R): CA 59.400 59.400 59.773 -0.372 RESID 49 (R): CB 29.800 29.800 30.079 -0.279 RESID 49 (R): H 8.150 8.150 8.429 -0.279 RESID 50 (F): N 121.000 121.000 120.952 0.048 RESID 50 (F): HA 3.940 3.940 4.070 -0.130 RESID 50 (F): C 178.300 178.300 177.160 1.140 RESID 50 (F): CA 61.800 61.800 61.842 -0.042 RESID 50 (F): CB 38.200 38.200 38.717 -0.517 RESID 50 (F): H 7.890 7.890 8.275 -0.385 RESID 51 (W): N 118.900 118.900 117.919 0.981 RESID 51 (W): HA 4.210 4.210 4.041 0.169 RESID 51 (W): C 178.200 178.200 178.606 -0.406 RESID 51 (W): CA 59.900 59.900 60.777 -0.877 RESID 51 (W): CB 28.800 28.800 29.360 -0.560 RESID 51 (W): H 8.060 8.060 8.450 -0.390 RESID 52 (N): N 118.400 118.400 118.521 -0.121 RESID 52 (N): HA 4.470 4.470 4.492 -0.022 RESID 52 (N): C 178.000 178.000 177.826 0.174 RESID 52 (N): CA 55.900 55.900 56.176 -0.276 RESID 52 (N): CB 37.500 37.500 37.682 -0.182 RESID 52 (N): H 8.550 8.550 8.788 -0.238 RESID 53 (S): N 116.000 116.000 117.242 -1.242 RESID 53 (S): HA 3.800 3.800 4.171 -0.371 RESID 53 (S): C 176.500 176.500 176.358 0.142 RESID 53 (S): CA 62.100 62.100 62.054 0.046 RESID 53 (S): CB 61.400 61.400 62.852 -1.452 RESID 53 (S): H 7.570 7.570 8.066 -0.496 RESID 54 (I): N 124.700 124.700 121.972 2.728 RESID 54 (I): HA 3.670 3.670 3.632 0.038 RESID 54 (I): C 178.100 178.100 177.783 0.317 RESID 54 (I): CA 62.200 62.200 63.726 -1.526 RESID 54 (I): CB 35.900 35.900 36.639 -0.739 RESID 54 (I): H 7.020 7.020 7.834 -0.814 RESID 55 (V): N 121.600 121.600 121.505 0.095 RESID 55 (V): HA 3.880 3.880 3.678 0.202 RESID 55 (V): C 178.300 178.300 178.315 -0.015 RESID 55 (V): CA 65.700 65.700 67.205 -1.505 RESID 55 (V): CB 31.500 31.500 31.455 0.045 RESID 55 (V): H 8.540 8.540 8.355 0.185 RESID 56 (M): N 116.300 116.300 117.647 -1.347 RESID 56 (M): HA 3.920 3.920 3.963 -0.043 RESID 56 (M): C 179.200 179.200 178.777 0.423 RESID 56 (M): CA 58.400 58.400 57.848 0.552 RESID 56 (M): CB 31.800 31.800 31.375 0.424 RESID 56 (M): H 7.860 7.860 8.190 -0.330 RESID 57 (Q): N 119.900 119.900 117.286 2.614 RESID 57 (Q): HA 3.910 3.910 4.052 -0.142 RESID 57 (Q): C 178.300 178.300 178.258 0.042 RESID 57 (Q): CA 59.000 59.000 57.783 1.217 RESID 57 (Q): CB 28.400 28.400 28.328 0.072 RESID 57 (Q): H 7.610 7.610 8.300 -0.690 RESID 58 (R): N 121.500 121.500 118.556 2.944 RESID 58 (R): HA 3.900 3.900 4.307 -0.407 RESID 58 (R): C 179.300 179.300 178.338 0.962 RESID 58 (R): CA 60.100 60.100 58.308 1.792 RESID 58 (R): CB 29.500 29.500 30.758 -1.258 RESID 58 (R): H 8.480 8.480 8.050 0.430 RESID 59 (R): N 119.000 119.000 120.230 -1.230 RESID 59 (R): HA 3.330 3.330 2.920 0.410 RESID 59 (R): C 179.800 179.800 178.180 1.620 RESID 59 (R): CA 59.100 59.100 58.394 0.706 RESID 59 (R): CB 29.500 29.500 29.349 0.151 RESID 59 (R): H 8.650 8.650 8.173 0.477 RESID 60 (K): N 120.000 120.000 119.258 0.742 RESID 60 (K): HA 3.870 3.870 4.027 -0.158 RESID 60 (K): C 178.000 178.000 177.915 0.085 RESID 60 (K): CA 58.900 58.900 58.854 0.046 RESID 60 (K): CB 31.800 31.800 31.623 0.177 RESID 60 (K): H 7.700 7.700 7.650 0.050 RESID 61 (N): N 114.100 114.100 114.589 -0.489 RESID 61 (N): HA 4.680 4.680 4.801 -0.121 RESID 61 (N): C 175.100 175.100 175.495 -0.395 RESID 61 (N): CA 53.100 53.100 53.262 -0.162 RESID 61 (N): CB 39.100 39.100 39.311 -0.211 RESID 61 (N): H 7.730 7.730 7.697 0.033 RESID 62 (G): N 110.900 110.900 107.867 3.033 RESID 62 (G): C 174.000 174.000 174.602 -0.602 RESID 62 (G): CA 46.600 46.600 46.709 -0.109 RESID 62 (G): H 7.850 7.850 7.903 -0.053 RESID 63 (V): N 124.100 124.100 119.999 4.101 RESID 63 (V): HA 3.760 3.760 4.117 -0.357 RESID 63 (V): C 172.600 172.600 175.669 -3.069 RESID 63 (V): CA 62.400 62.400 62.875 -0.475 RESID 63 (V): CB 32.100 32.100 32.681 -0.582 RESID 63 (V): H 8.540 8.540 8.297 0.243 RESID 64 (K): N 122.100 122.100 121.541 0.559 RESID 64 (K): HA 3.990 3.990 4.461 -0.471 RESID 64 (K): C 175.600 175.600 174.622 0.978 RESID 64 (K): CA 52.700 52.700 54.157 -1.457 RESID 64 (K): CB 33.100 33.100 31.260 1.840 RESID 64 (K): H 7.670 7.670 8.152 -0.482 RESID 65 (P): HA 4.140 4.140 4.221 -0.081 RESID 65 (P): CA 61.300 61.300 62.915 -1.615 RESID 65 (P): CB 32.700 32.700 31.723 0.977 RESID 66 (F): N 123.500 123.500 123.044 0.456 RESID 66 (F): HA 4.580 4.580 4.334 0.246 RESID 66 (F): C 176.100 176.100 176.724 -0.624 RESID 66 (F): CA 59.000 59.000 58.447 0.553 RESID 66 (F): CB 37.000 37.000 38.325 -1.325 RESID 66 (F): H 8.160 8.160 7.977 0.183 RESID 67 (M): N 114.700 114.700 120.416 -5.716 RESID 67 (M): HA 5.110 5.110 4.571 0.539 RESID 67 (M): C 173.300 173.300 174.609 -1.309 RESID 67 (M): CA 50.300 50.300 53.039 -2.739 RESID 67 (M): CB 29.900 29.900 31.233 -1.333 RESID 67 (M): H 7.830 7.830 7.957 -0.127 RESID 68 (P): HA 4.250 4.250 4.817 -0.567 RESID 68 (P): CA 61.900 61.900 62.235 -0.335 RESID 68 (P): CB 30.800 30.800 33.001 -2.201 RESID 69 (T): N 111.100 111.100 112.847 -1.747 RESID 69 (T): HA 4.030 4.030 4.446 -0.416 RESID 69 (T): C 175.000 175.000 175.860 -0.860 RESID 69 (T): CA 61.100 61.100 60.201 0.899 RESID 69 (T): CB 70.400 70.400 70.613 -0.213 RESID 69 (T): H 8.260 8.260 8.355 -0.095 RESID 70 (A): N 123.100 123.100 123.021 0.079 RESID 70 (A): HA 3.520 3.520 3.986 -0.466 RESID 70 (A): C 179.900 179.900 179.524 0.376 RESID 70 (A): CA 56.300 56.300 55.433 0.867 RESID 70 (A): CB 17.400 17.400 18.191 -0.791 RESID 70 (A): H 8.900 8.900 8.693 0.207 RESID 71 (A): N 118.600 118.600 119.410 -0.810 RESID 71 (A): HA 4.060 4.060 4.184 -0.124 RESID 71 (A): C 180.800 180.800 179.886 0.914 RESID 71 (A): CA 54.500 54.500 54.510 -0.010 RESID 71 (A): CB 17.700 17.700 18.339 -0.639 RESID 71 (A): H 8.510 8.510 8.608 -0.098 RESID 72 (E): N 118.700 118.700 119.800 -1.100 RESID 72 (E): HA 4.020 4.020 4.088 -0.068 RESID 72 (E): C 179.700 179.700 179.181 0.519 RESID 72 (E): CA 58.700 58.700 59.475 -0.775 RESID 72 (E): CB 30.100 30.100 29.620 0.480 RESID 72 (E): H 7.180 7.180 7.774 -0.594 RESID 73 (R): N 119.100 119.100 119.427 -0.327 RESID 73 (R): HA 4.020 4.020 4.223 -0.203 RESID 73 (R): C 178.200 178.200 178.850 -0.650 RESID 73 (R): CA 61.000 61.000 59.809 1.191 RESID 73 (R): CB 28.200 28.200 30.013 -1.813 RESID 73 (R): H 8.850 8.850 8.667 0.183 RESID 74 (D): N 117.900 117.900 119.206 -1.306 RESID 74 (D): HA 4.430 4.430 4.480 -0.050 RESID 74 (D): C 178.900 178.900 178.230 0.670 RESID 74 (D): CA 57.400 57.400 57.574 -0.174 RESID 74 (D): CB 40.200 40.200 40.877 -0.677 RESID 74 (D): H 7.700 7.700 8.176 -0.476 RESID 75 (E): N 119.300 119.300 119.355 -0.055 RESID 75 (E): HA 4.020 4.020 4.147 -0.127 RESID 75 (E): C 179.400 179.400 179.339 0.061 RESID 75 (E): CA 58.500 58.500 58.893 -0.393 RESID 75 (E): CB 29.000 29.000 29.479 -0.479 RESID 75 (E): H 7.200 7.200 8.114 -0.914 RESID 76 (I): N 122.800 122.800 121.299 1.501 RESID 76 (I): HA 3.750 3.750 3.867 -0.117 RESID 76 (I): C 178.800 178.800 178.050 0.750 RESID 76 (I): CA 65.200 65.200 65.169 0.031 RESID 76 (I): CB 38.800 38.800 38.334 0.466 RESID 76 (I): H 8.360 8.360 8.578 -0.218 RESID 77 (L): N 118.200 118.200 121.193 -2.993 RESID 77 (L): HA 4.000 4.000 3.893 0.107 RESID 77 (L): C 180.100 180.100 179.314 0.786 RESID 77 (L): CA 57.600 57.600 58.317 -0.717 RESID 77 (L): CB 41.400 41.400 41.513 -0.113 RESID 77 (L): H 8.590 8.590 8.488 0.102 RESID 78 (R): N 119.400 119.400 119.028 0.372 RESID 78 (R): HA 3.970 3.970 4.000 -0.030 RESID 78 (R): C 178.700 178.700 178.358 0.342 RESID 78 (R): CA 58.800 58.800 59.207 -0.407 RESID 78 (R): CB 29.900 29.900 30.014 -0.114 RESID 78 (R): H 7.910 7.910 8.208 -0.298 RESID 79 (A): N 120.100 120.100 121.221 -1.121 RESID 79 (A): HA 4.100 4.100 4.208 -0.108 RESID 79 (A): C 179.400 179.400 178.983 0.417 RESID 79 (A): CA 53.600 53.600 54.215 -0.615 RESID 79 (A): CB 18.200 18.200 18.690 -0.490 RESID 79 (A): H 7.660 7.660 7.672 -0.012 RESID 80 (V): N 115.400 115.400 117.306 -1.906 RESID 80 (V): HA 3.900 3.900 3.834 0.066 RESID 80 (V): C 177.100 177.100 177.446 -0.346 RESID 80 (V): CA 63.700 63.700 64.716 -1.016 RESID 80 (V): CB 31.500 31.500 31.999 -0.499 RESID 80 (V): H 7.490 7.490 7.943 -0.453 RESID 81 (G): N 107.500 107.500 106.628 0.872 RESID 81 (G): C 173.300 173.300 173.748 -0.448 RESID 81 (G): CA 45.300 45.300 45.601 -0.301 RESID 81 (G): H 7.450 7.450 8.147 -0.697 RESID 82 (N): N 120.400 120.400 116.839 3.561 RESID 82 (N): HA 4.390 4.390 4.788 -0.398 RESID 82 (N): C 174.300 174.300 172.986 1.314 RESID 82 (N): CA 52.100 52.100 51.830 0.270 RESID 82 (N): CB 39.000 39.000 40.608 -1.607 RESID 82 (N): H 7.860 7.860 7.726 0.134 RESID 83 (M): N 121.800 121.800 120.399 1.401 RESID 83 (M): HA 4.340 4.340 4.325 0.015 RESID 83 (M): C 176.500 176.500 174.933 1.567 RESID 83 (M): CA 52.500 52.500 53.433 -0.933 RESID 83 (M): CB 30.900 30.900 32.946 -2.046 RESID 83 (M): H 8.370 8.370 8.122 0.248 RESID 84 (P): HA 4.150 4.150 4.035 0.115 RESID 84 (P): CA 62.800 62.800 63.560 -0.760 RESID 84 (P): CB 31.000 31.000 30.675 0.325 N HA C CA CB H RESID 16 (C): -1.232 0.969 -0.429 -4.754 17.832 0.239 RESID 17 (L): -2.826 -0.186 0.315 0.070 -0.275 -1.218 RESID 18 (S): 0.493 -0.067 1.190 -0.650 -0.789 0.483 RESID 19 (E): 1.006 -0.256 1.691 1.894 -1.153 1.734 RESID 20 (S): 2.296 -0.526 1.161 -0.864 -1.117 0.303 RESID 21 (D): 0.467 -0.196 0.872 -0.591 -1.353 0.432 RESID 22 (A): 0.000 -0.281 0.570 -0.522 -0.514 0.201 RESID 23 (S): 0.642 0.217 ----- 0.825 -1.075 -1.069 RESID 24 (T): ----- -0.237 ----- -0.996 -0.496 ----- RESID 25 (R): -0.324 0.005 -0.712 -1.080 -0.913 -0.176 RESID 26 (C): -3.474 -0.219 1.149 -1.873 13.065 -0.594 RESID 27 (L): 2.082 -0.476 -0.378 0.781 0.453 -0.718 RESID 28 (D): -1.490 -0.175 -0.456 -0.455 0.408 -0.231 RESID 29 (E): -1.783 0.003 -0.631 -1.721 0.322 -0.216 RESID 30 (N): 0.972 0.100 0.218 1.206 0.269 -0.649 RESID 31 (N): -3.237 -0.188 -0.161 0.540 0.147 -0.421 RESID 32 (Y): -2.318 -0.593 -1.244 -0.215 -2.235 0.117 RESID 33 (D): -2.888 -0.107 -0.451 -0.423 1.313 -0.953 RESID 34 (R): 3.297 -0.452 0.971 0.341 -0.531 -0.061 RESID 35 (E): -1.078 -0.185 0.611 -0.344 -1.372 0.433 RESID 36 (R): 0.026 -0.056 0.310 -1.976 -1.073 -0.644 RESID 37 (C): -4.572 0.124 -0.271 -3.546 15.101 -0.869 RESID 38 (S): 0.454 -0.250 ----- 0.277 ----- -0.515 RESID 39 (T): ----- -0.121 ----- -0.993 -0.874 ----- RESID 40 (Y): -0.818 -0.629 1.606 1.278 -0.693 -0.944 RESID 41 (F): -0.045 0.230 1.592 1.480 -0.659 -0.192 RESID 42 (L): -0.045 0.566 -0.220 -0.614 -0.310 -0.415 RESID 43 (R): 0.462 0.252 -0.154 0.895 -1.062 -0.544 RESID 44 (Y): -4.032 -0.214 1.216 1.171 -1.004 -0.647 RESID 46 (N): -1.638 -0.223 0.045 -0.661 -0.572 0.304 RESID 47 (C): 4.924 -1.579 -1.289 -3.469 16.224 -0.262 RESID 48 (R): 1.294 -0.492 0.515 -2.081 -1.319 0.187 RESID 49 (R): -0.199 -0.136 0.361 -0.372 -0.279 -0.279 RESID 50 (F): 0.048 -0.130 1.140 -0.042 -0.517 -0.385 RESID 51 (W): 0.981 0.169 -0.406 -0.877 -0.560 -0.390 RESID 52 (N): -0.121 -0.022 0.174 -0.276 -0.182 -0.238 RESID 53 (S): -1.242 -0.371 0.142 0.046 -1.452 -0.496 RESID 54 (I): 2.728 0.038 0.317 -1.526 -0.739 -0.814 RESID 55 (V): 0.095 0.202 -0.015 -1.505 0.045 0.185 RESID 56 (M): -1.347 -0.043 0.423 0.552 0.424 -0.330 RESID 57 (Q): 2.614 -0.142 0.042 1.217 0.072 -0.690 RESID 58 (R): 2.944 -0.407 0.962 1.792 -1.258 0.430 RESID 59 (R): -1.230 0.410 1.620 0.706 0.151 0.477 RESID 60 (K): 0.742 -0.158 0.085 0.046 0.177 0.050 RESID 61 (N): -0.489 -0.121 -0.395 -0.162 -0.211 0.033 RESID 62 (G): 3.033 ----- -0.602 -0.109 ----- -0.053 RESID 63 (V): 4.101 -0.357 -3.069 -0.475 -0.582 0.243 RESID 64 (K): 0.559 -0.471 0.978 -1.457 1.840 -0.482 RESID 65 (P): ----- -0.081 ----- -1.615 0.977 ----- RESID 66 (F): 0.456 0.246 -0.624 0.553 -1.325 0.183 RESID 67 (M): -5.716 0.539 -1.309 -2.739 -1.333 -0.127 RESID 68 (P): ----- -0.567 ----- -0.335 -2.201 ----- RESID 69 (T): -1.747 -0.416 -0.860 0.899 -0.213 -0.095 RESID 70 (A): 0.079 -0.466 0.376 0.867 -0.791 0.207 RESID 71 (A): -0.810 -0.124 0.914 -0.010 -0.639 -0.098 RESID 72 (E): -1.100 -0.068 0.519 -0.775 0.480 -0.594 RESID 73 (R): -0.327 -0.203 -0.650 1.191 -1.813 0.183 RESID 74 (D): -1.306 -0.050 0.670 -0.174 -0.677 -0.476 RESID 75 (E): -0.055 -0.127 0.061 -0.393 -0.479 -0.914 RESID 76 (I): 1.501 -0.117 0.750 0.031 0.466 -0.218 RESID 77 (L): -2.993 0.107 0.786 -0.717 -0.113 0.102 RESID 78 (R): 0.372 -0.030 0.342 -0.407 -0.114 -0.298 RESID 79 (A): -1.121 -0.108 0.417 -0.615 -0.490 -0.012 RESID 80 (V): -1.906 0.066 -0.346 -1.016 -0.499 -0.453 RESID 81 (G): 0.872 ----- -0.448 -0.301 ----- -0.697 RESID 82 (N): 3.561 -0.398 1.314 0.270 -1.607 0.134 RESID 83 (M): 1.401 0.015 1.567 -0.933 -2.046 0.248 RESID 84 (P): ----- 0.115 ----- -0.760 0.325 ----- DATA CS_STAT_INFO N RMS: 2.069 ppm Count: 63 Average Difference: 0.143 +/- 2.081 ppm DATA CS_STAT_INFO HA RMS: 0.358 ppm Count: 71 Average Difference: 0.106 +/- 0.344 ppm DATA CS_STAT_INFO C RMS: 0.894 ppm Count: 61 Average Difference: -0.211 +/- 0.876 ppm DATA CS_STAT_INFO CA RMS: 1.281 ppm Count: 69 Average Difference: 0.372 +/- 1.235 ppm DATA CS_STAT_INFO CB RMS: 3.961 ppm Count: 66 Average Difference: -0.457 +/- 3.965 ppm DATA CS_STAT_INFO HN RMS: 0.528 ppm Count: 63 Average Difference: 0.200 +/- 0.493 ppm