For BMRB entry 17821: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 4 (T): N 117.400 117.400 119.120 -1.720 RESID 4 (T): HA 4.130 4.130 4.103 0.027 RESID 4 (T): C 170.800 170.800 172.125 -1.325 RESID 4 (T): CA 58.800 58.800 60.444 -1.644 RESID 4 (T): CB 67.000 67.000 70.797 -3.797 RESID 4 (T): H 7.980 7.980 7.583 0.397 RESID 5 (M): N 124.400 124.400 120.410 3.990 RESID 5 (M): C 171.200 171.200 174.719 -3.519 RESID 5 (M): CA 50.400 50.400 53.452 -3.052 RESID 5 (M): CB 29.600 29.600 32.368 -2.768 RESID 5 (M): H 8.250 8.250 8.220 0.030 RESID 6 (P): HA 4.280 4.280 4.215 0.065 RESID 6 (P): CA 60.500 60.500 64.175 -3.675 RESID 6 (P): CB 29.200 29.200 31.779 -2.579 RESID 7 (G): N 109.000 109.000 109.674 -0.674 RESID 7 (G): C 171.200 171.200 175.063 -3.863 RESID 7 (G): CA 42.400 42.400 45.470 -3.070 RESID 7 (G): H 8.360 8.360 8.764 -0.404 RESID 8 (L): N 121.700 121.700 118.947 2.753 RESID 8 (L): HA 4.260 4.260 4.802 -0.542 RESID 8 (L): C 174.600 174.600 175.827 -1.227 RESID 8 (L): CA 52.300 52.300 54.570 -2.270 RESID 8 (L): CB 39.400 39.400 42.320 -2.920 RESID 8 (L): H 7.920 7.920 7.449 0.471 RESID 9 (V): N 120.900 120.900 114.861 6.039 RESID 9 (V): HA 3.980 3.980 4.301 -0.321 RESID 9 (V): C 172.900 172.900 175.902 -3.002 RESID 9 (V): CA 59.400 59.400 60.520 -1.120 RESID 9 (V): CB 30.000 30.000 34.742 -4.742 RESID 9 (V): H 8.050 8.050 7.364 0.686 RESID 10 (D): N 124.300 124.300 125.319 -1.019 RESID 10 (D): HA 4.470 4.470 4.591 -0.121 RESID 10 (D): C 173.100 173.100 176.288 -3.188 RESID 10 (D): CA 51.500 51.500 54.157 -2.657 RESID 10 (D): CB 38.300 38.300 39.170 -0.870 RESID 10 (D): H 8.300 8.300 8.917 -0.617 RESID 11 (S): N 116.400 116.400 118.137 -1.737 RESID 11 (S): HA 4.290 4.290 4.324 -0.034 RESID 11 (S): C 171.200 171.200 174.157 -2.957 RESID 11 (S): CA 55.500 55.500 58.120 -2.619 RESID 11 (S): CB 60.900 60.900 62.487 -1.587 RESID 11 (S): H 8.130 8.130 8.109 0.021 RESID 12 (N): N 121.600 121.600 120.943 0.657 RESID 12 (N): HA 4.230 4.230 5.060 -0.830 RESID 12 (N): C 170.000 170.000 173.515 -3.515 RESID 12 (N): CA 56.500 56.500 50.982 5.518 RESID 12 (N): CB 36.000 36.000 38.303 -2.303 RESID 12 (N): H 8.360 8.360 7.792 0.568 RESID 13 (P): HA 4.290 4.290 4.465 -0.175 RESID 13 (P): CA 60.300 60.300 62.530 -2.230 RESID 13 (P): CB 29.200 29.200 32.147 -2.947 RESID 14 (A): N 125.700 125.700 122.787 2.913 RESID 14 (A): HA 4.410 4.410 4.437 -0.027 RESID 14 (A): C 172.200 172.200 176.612 -4.412 RESID 14 (A): CA 47.500 47.500 50.957 -3.457 RESID 14 (A): CB 15.100 15.100 18.362 -3.262 RESID 14 (A): H 8.260 8.260 8.253 0.007 RESID 16 (P): HA 4.280 4.280 4.550 -0.270 RESID 16 (P): CA 60.500 60.500 62.402 -1.902 RESID 16 (P): CB 29.200 29.200 32.629 -3.429 RESID 17 (E): N 120.600 120.600 120.328 0.272 RESID 17 (E): HA 4.120 4.120 4.263 -0.143 RESID 17 (E): C 173.900 173.900 176.234 -2.334 RESID 17 (E): CA 54.100 54.100 56.359 -2.259 RESID 17 (E): CB 27.100 27.100 30.412 -3.312 RESID 17 (E): H 8.550 8.550 8.423 0.127 RESID 18 (S): N 116.400 116.400 118.457 -2.057 RESID 18 (S): HA 4.310 4.310 4.585 -0.275 RESID 18 (S): C 171.900 171.900 173.883 -1.983 RESID 18 (S): CA 55.600 55.600 58.543 -2.943 RESID 18 (S): CB 60.800 60.800 63.951 -3.151 RESID 18 (S): H 8.240 8.240 8.458 -0.218 RESID 19 (Q): N 122.300 122.300 124.311 -2.011 RESID 19 (Q): HA 4.200 4.200 4.622 -0.422 RESID 19 (Q): C 173.100 173.100 174.565 -1.465 RESID 19 (Q): CA 53.000 53.000 54.647 -1.647 RESID 19 (Q): CB 26.500 26.500 31.017 -4.518 RESID 19 (Q): H 8.310 8.310 8.231 0.079 RESID 20 (E): N 121.600 121.600 120.344 1.256 RESID 20 (E): HA 4.290 4.290 4.162 0.128 RESID 20 (E): C 173.500 173.500 176.439 -2.939 RESID 20 (E): CA 53.900 53.900 56.438 -2.538 RESID 20 (E): CB 27.400 27.400 30.245 -2.845 RESID 20 (E): H 8.240 8.240 8.546 -0.306 RESID 21 (K): N 122.900 122.900 121.014 1.886 RESID 21 (K): HA 4.180 4.180 4.708 -0.528 RESID 21 (K): C 173.400 173.400 177.006 -3.606 RESID 21 (K): CA 53.300 53.300 54.520 -1.220 RESID 21 (K): CB 29.800 29.800 34.338 -4.538 RESID 21 (K): H 8.260 8.260 8.337 -0.077 RESID 22 (K): N 124.000 124.000 124.101 -0.101 RESID 22 (K): HA 4.450 4.450 4.295 0.155 RESID 22 (K): C 171.500 171.500 175.918 -4.418 RESID 22 (K): CA 51.200 51.200 55.761 -4.561 RESID 22 (K): CB 29.500 29.500 31.713 -2.213 RESID 22 (K): H 8.220 8.220 8.567 -0.347 RESID 23 (P): HA 4.290 4.290 4.499 -0.209 RESID 23 (P): CA 60.100 60.100 62.604 -2.504 RESID 23 (P): CB 29.200 29.200 32.138 -2.938 RESID 24 (L): N 122.700 122.700 116.149 6.551 RESID 24 (L): HA 4.160 4.160 4.502 -0.342 RESID 24 (L): C 174.400 174.400 176.490 -2.090 RESID 24 (L): CA 52.400 52.400 54.625 -2.225 RESID 24 (L): CB 39.600 39.600 42.442 -2.842 RESID 24 (L): H 8.270 8.270 8.156 0.114 RESID 25 (K): N 123.400 123.400 118.545 4.855 RESID 25 (K): C 171.600 171.600 174.860 -3.260 RESID 25 (K): CA 50.900 50.900 53.756 -2.856 RESID 25 (K): CB 29.800 29.800 33.301 -3.501 RESID 25 (K): H 8.180 8.180 8.447 -0.267 RESID 28 (C): CA 46.000 46.000 60.121 -14.121 RESID 28 (C): CB 31.000 31.000 27.164 3.836 RESID 29 (A): N 123.800 123.800 129.567 -5.767 RESID 29 (A): HA 4.150 4.150 4.555 -0.405 RESID 29 (A): C 173.200 173.200 175.351 -2.151 RESID 29 (A): CA 49.700 49.700 51.700 -2.000 RESID 29 (A): CB 17.600 17.600 21.025 -3.425 RESID 29 (A): H 8.050 8.050 8.199 -0.149 RESID 30 (S): N 112.800 112.800 116.304 -3.504 RESID 30 (S): HA 4.580 4.580 5.030 -0.450 RESID 30 (S): C 173.300 173.300 173.993 -0.693 RESID 30 (S): CA 52.600 52.600 55.002 -2.401 RESID 30 (S): CB 59.400 59.400 63.806 -4.406 RESID 30 (S): H 8.270 8.270 8.782 -0.512 RESID 31 (P): HA 4.160 4.160 4.221 -0.061 RESID 31 (P): CA 61.800 61.800 65.094 -3.294 RESID 31 (P): CB 29.300 29.300 31.833 -2.533 RESID 32 (E): N 119.100 119.100 117.963 1.137 RESID 32 (E): HA 4.060 4.060 4.140 -0.080 RESID 32 (E): C 177.300 177.300 178.359 -1.059 RESID 32 (E): CA 56.900 56.900 59.992 -3.092 RESID 32 (E): CB 26.000 26.000 28.560 -2.560 RESID 32 (E): H 8.720 8.720 8.879 -0.159 RESID 33 (T): N 110.800 110.800 113.015 -2.215 RESID 33 (T): HA 4.040 4.040 4.115 -0.075 RESID 33 (T): C 176.000 176.000 176.258 -0.258 RESID 33 (T): CA 61.700 61.700 65.652 -3.952 RESID 33 (T): CB 64.100 64.100 68.547 -4.447 RESID 33 (T): H 7.620 7.620 7.618 0.002 RESID 34 (K): N 127.100 127.100 121.981 5.119 RESID 34 (K): HA 2.920 2.920 3.847 -0.927 RESID 34 (K): C 174.300 174.300 178.396 -4.096 RESID 34 (K): CA 57.300 57.300 59.857 -2.557 RESID 34 (K): CB 30.000 30.000 32.435 -2.435 RESID 34 (K): H 7.740 7.740 8.135 -0.395 RESID 35 (K): N 118.500 118.500 118.701 -0.201 RESID 35 (K): HA 3.890 3.890 4.045 -0.155 RESID 35 (K): C 176.500 176.500 178.995 -2.495 RESID 35 (K): CA 56.700 56.700 59.111 -2.411 RESID 35 (K): CB 29.500 29.500 31.918 -2.418 RESID 35 (K): H 7.880 7.880 7.908 -0.028 RESID 36 (A): N 120.100 120.100 121.976 -1.876 RESID 36 (A): HA 4.040 4.040 3.989 0.051 RESID 36 (A): C 177.600 177.600 179.416 -1.816 RESID 36 (A): CA 52.000 52.000 55.118 -3.118 RESID 36 (A): CB 15.400 15.400 18.459 -3.059 RESID 36 (A): H 7.490 7.490 8.382 -0.892 RESID 37 (R): N 118.500 118.500 118.922 -0.422 RESID 37 (R): HA 3.620 3.620 4.031 -0.411 RESID 37 (R): C 174.100 174.100 178.388 -4.288 RESID 37 (R): CA 56.600 56.600 59.103 -2.503 RESID 37 (R): CB 27.100 27.100 29.495 -2.395 RESID 37 (R): H 7.630 7.630 8.344 -0.714 RESID 38 (D): N 120.200 120.200 119.118 1.082 RESID 38 (D): HA 4.270 4.270 4.393 -0.123 RESID 38 (D): C 175.500 175.500 178.460 -2.960 RESID 38 (D): CA 54.700 54.700 57.369 -2.669 RESID 38 (D): CB 36.200 36.200 40.620 -4.420 RESID 38 (D): H 8.680 8.680 8.215 0.465 RESID 39 (A): N 121.100 121.100 121.218 -0.118 RESID 39 (A): HA 4.010 4.010 4.110 -0.100 RESID 39 (A): C 176.800 176.800 179.533 -2.733 RESID 39 (A): CA 52.100 52.100 55.236 -3.135 RESID 39 (A): CB 15.200 15.200 18.309 -3.110 RESID 39 (A): H 8.040 8.040 8.137 -0.097 RESID 40 (C): N 117.600 117.600 118.570 -0.970 RESID 40 (C): HA 4.180 4.180 4.236 -0.056 RESID 40 (C): C 173.800 173.800 177.023 -3.223 RESID 40 (C): CA 57.900 57.900 62.306 -4.406 RESID 40 (C): CB 36.400 36.400 25.798 10.602 RESID 40 (C): H 7.340 7.340 8.158 -0.818 RESID 41 (I): N 121.500 121.500 121.205 0.295 RESID 41 (I): HA 3.050 3.050 3.837 -0.787 RESID 41 (I): C 176.100 176.100 178.389 -2.289 RESID 41 (I): CA 63.400 63.400 64.896 -1.496 RESID 41 (I): CB 35.300 35.300 37.828 -2.528 RESID 41 (I): H 8.230 8.230 8.531 -0.301 RESID 42 (I): N 119.200 119.200 120.112 -0.912 RESID 42 (I): HA 3.690 3.690 3.672 0.018 RESID 42 (I): C 174.200 174.200 177.660 -3.460 RESID 42 (I): CA 61.300 61.300 64.899 -3.599 RESID 42 (I): CB 35.800 35.800 37.907 -2.107 RESID 42 (I): H 7.770 7.770 7.969 -0.199 RESID 43 (E): N 118.700 118.700 118.834 -0.134 RESID 43 (E): HA 4.050 4.050 4.127 -0.077 RESID 43 (E): C 175.300 175.300 177.744 -2.444 RESID 43 (E): CA 56.300 56.300 59.009 -2.709 RESID 43 (E): CB 28.200 28.200 30.238 -2.038 RESID 43 (E): H 7.600 7.600 8.089 -0.489 RESID 44 (K): N 114.600 114.600 114.550 0.050 RESID 44 (K): HA 4.450 4.450 4.451 -0.001 RESID 44 (K): C 174.500 174.500 175.915 -1.415 RESID 44 (K): CA 53.800 53.800 56.416 -2.616 RESID 44 (K): CB 32.700 32.700 36.033 -3.333 RESID 44 (K): H 8.860 8.860 8.306 0.554 RESID 45 (G): N 108.700 108.700 108.097 0.603 RESID 45 (G): C 171.000 171.000 174.912 -3.912 RESID 45 (G): CA 41.300 41.300 44.456 -3.156 RESID 45 (G): H 7.690 7.690 7.719 -0.029 RESID 46 (E): N 120.800 120.800 122.180 -1.380 RESID 46 (E): HA 3.440 3.440 3.947 -0.507 RESID 46 (E): C 175.800 175.800 177.578 -1.778 RESID 46 (E): CA 58.300 58.300 59.689 -1.389 RESID 46 (E): CB 27.100 27.100 29.781 -2.681 RESID 46 (E): H 8.900 8.900 8.916 -0.016 RESID 47 (E): N 118.700 118.700 117.862 0.838 RESID 47 (E): HA 3.940 3.940 4.194 -0.254 RESID 47 (E): C 174.300 174.300 176.153 -1.853 RESID 47 (E): CA 55.900 55.900 56.616 -0.716 RESID 47 (E): CB 25.500 25.500 27.779 -2.280 RESID 47 (E): H 9.530 9.530 8.685 0.845 RESID 48 (H): N 117.500 117.500 114.743 2.757 RESID 48 (H): HA 4.870 4.870 4.775 0.095 RESID 48 (H): C 173.300 173.300 174.218 -0.918 RESID 48 (H): CA 53.100 53.100 56.057 -2.957 RESID 48 (H): CB 28.900 28.900 30.993 -2.093 RESID 48 (H): H 7.500 7.500 7.670 -0.170 RESID 49 (C): N 116.100 116.100 119.263 -3.163 RESID 49 (C): HA 5.050 5.050 4.919 0.131 RESID 49 (C): C 173.700 173.700 175.916 -2.216 RESID 49 (C): CA 51.700 51.700 57.768 -6.068 RESID 49 (C): CB 39.500 39.500 26.389 13.111 RESID 49 (C): H 7.460 7.460 7.720 -0.260 RESID 50 (G): N 112.900 112.900 109.379 3.521 RESID 50 (G): C 172.500 172.500 175.871 -3.371 RESID 50 (G): CA 45.300 45.300 47.594 -2.294 RESID 50 (G): H 9.150 9.150 8.638 0.512 RESID 51 (H): C 175.400 175.400 177.317 -1.917 RESID 51 (H): CA 56.400 56.400 57.093 -0.693 RESID 51 (H): CB 26.000 26.000 29.249 -3.249 RESID 52 (L): N 122.000 122.000 120.884 1.116 RESID 52 (L): HA 4.110 4.110 4.272 -0.162 RESID 52 (L): C 177.700 177.700 178.888 -1.188 RESID 52 (L): CA 53.800 53.800 56.918 -3.118 RESID 52 (L): CB 39.500 39.500 41.194 -1.694 RESID 52 (L): H 6.810 6.810 8.090 -1.280 RESID 53 (I): N 124.200 124.200 121.275 2.925 RESID 53 (I): HA 3.430 3.430 3.014 0.416 RESID 53 (I): C 176.100 176.100 178.080 -1.980 RESID 53 (I): CA 63.200 63.200 64.562 -1.362 RESID 53 (I): CB 35.900 35.900 37.527 -1.627 RESID 53 (I): H 8.170 8.170 7.978 0.192 RESID 54 (E): N 120.600 120.600 119.930 0.670 RESID 54 (E): HA 4.030 4.030 3.814 0.216 RESID 54 (E): C 175.400 175.400 178.706 -3.306 RESID 54 (E): CA 56.100 56.100 59.913 -3.813 RESID 54 (E): CB 26.000 26.000 29.623 -3.623 RESID 54 (E): H 8.380 8.380 8.290 0.090 RESID 55 (A): N 120.800 120.800 121.029 -0.229 RESID 55 (A): HA 4.120 4.120 4.029 0.091 RESID 55 (A): C 177.900 177.900 179.579 -1.679 RESID 55 (A): CA 52.200 52.200 55.341 -3.141 RESID 55 (A): CB 15.100 15.100 18.493 -3.393 RESID 55 (A): H 7.880 7.880 7.993 -0.113 RESID 56 (H): N 117.400 117.400 117.140 0.260 RESID 56 (H): HA 4.300 4.300 4.400 -0.100 RESID 56 (H): C 173.500 173.500 177.367 -3.867 RESID 56 (H): CA 57.000 57.000 58.141 -1.141 RESID 56 (H): CB 28.300 28.300 29.388 -1.088 RESID 56 (H): H 7.640 7.640 8.313 -0.673 RESID 57 (K): N 119.200 119.200 120.445 -1.245 RESID 57 (K): HA 3.600 3.600 4.064 -0.464 RESID 57 (K): C 176.200 176.200 178.860 -2.660 RESID 57 (K): CA 57.600 57.600 59.673 -2.073 RESID 57 (K): CB 29.500 29.500 32.005 -2.505 RESID 57 (K): H 7.620 7.620 8.381 -0.761 RESID 58 (E): N 118.400 118.400 120.010 -1.610 RESID 58 (E): HA 3.970 3.970 4.117 -0.147 RESID 58 (E): C 176.200 176.200 179.088 -2.888 RESID 58 (E): CA 56.200 56.200 58.793 -2.593 RESID 58 (E): CB 26.300 26.300 29.291 -2.991 RESID 58 (E): H 8.490 8.490 8.357 0.133 RESID 59 (S): N 116.100 116.100 116.588 -0.488 RESID 59 (S): HA 4.150 4.150 4.215 -0.065 RESID 59 (S): CA 58.400 58.400 61.664 -3.264 RESID 59 (S): CB 60.300 60.300 63.164 -2.864 RESID 59 (S): H 7.790 7.790 8.228 -0.438 RESID 60 (M): N 117.500 117.500 118.074 -0.574 RESID 60 (M): HA 4.170 4.170 4.328 -0.158 RESID 60 (M): C 176.400 176.400 177.157 -0.757 RESID 60 (M): CA 54.400 54.400 55.519 -1.119 RESID 60 (M): CB 29.100 29.100 32.592 -3.492 RESID 60 (M): H 7.880 7.880 7.986 -0.106 RESID 61 (R): N 121.300 121.300 121.209 0.091 RESID 61 (R): HA 4.170 4.170 3.999 0.171 RESID 61 (R): C 177.500 177.500 178.754 -1.254 RESID 61 (R): CA 56.100 56.100 59.279 -3.179 RESID 61 (R): CB 27.500 27.500 30.190 -2.690 RESID 61 (R): H 8.290 8.290 8.170 0.120 RESID 62 (A): N 123.200 123.200 122.831 0.369 RESID 62 (A): HA 4.070 4.070 4.098 -0.028 RESID 62 (A): C 176.400 176.400 178.344 -1.944 RESID 62 (A): CA 51.500 51.500 54.405 -2.905 RESID 62 (A): CB 15.100 15.100 18.501 -3.401 RESID 62 (A): H 7.950 7.950 7.914 0.036 RESID 63 (L): N 117.500 117.500 116.607 0.893 RESID 63 (L): HA 4.200 4.200 4.308 -0.108 RESID 63 (L): C 174.400 174.400 177.247 -2.847 RESID 63 (L): CA 52.900 52.900 54.018 -1.118 RESID 63 (L): CB 39.800 39.800 40.929 -1.129 RESID 63 (L): H 7.450 7.450 7.503 -0.053 RESID 64 (G): N 106.300 106.300 107.996 -1.696 RESID 64 (G): C 171.400 171.400 175.084 -3.684 RESID 64 (G): CA 42.100 42.100 45.932 -3.833 RESID 64 (G): H 7.780 7.780 7.707 0.073 RESID 65 (F): N 119.800 119.800 115.753 4.047 RESID 65 (F): HA 4.470 4.470 4.968 -0.498 RESID 65 (F): C 172.300 172.300 175.275 -2.975 RESID 65 (F): CA 54.900 54.900 56.123 -1.224 RESID 65 (F): CB 36.900 36.900 38.989 -2.089 RESID 65 (F): H 7.840 7.840 7.527 0.313 RESID 66 (K): N 124.000 124.000 121.529 2.471 RESID 66 (K): HA 4.260 4.260 4.514 -0.254 RESID 66 (K): C 172.200 172.200 175.699 -3.499 RESID 66 (K): CA 53.200 53.200 57.035 -3.835 RESID 66 (K): CB 29.300 29.300 33.710 -4.410 RESID 66 (K): H 8.370 8.370 8.257 0.113 N HA C CA CB H RESID 5 (M): 3.990 ----- -3.519 -3.052 -2.768 0.030 RESID 6 (P): ----- 0.065 ----- -3.675 -2.579 ----- RESID 7 (G): -0.674 ----- -3.863 -3.070 ----- -0.404 RESID 8 (L): 2.753 -0.542 -1.227 -2.270 -2.920 0.471 RESID 9 (V): 6.039 -0.321 -3.002 -1.120 -4.742 0.686 RESID 10 (D): -1.019 -0.121 -3.188 -2.657 -0.870 -0.617 RESID 11 (S): -1.737 -0.034 -2.957 -2.619 -1.587 0.021 RESID 12 (N): 0.657 -0.830 -3.515 5.518 -2.303 0.568 RESID 13 (P): ----- -0.175 ----- -2.230 -2.947 ----- RESID 14 (A): 2.913 -0.027 -4.412 -3.457 -3.262 0.007 RESID 16 (P): ----- -0.270 ----- -1.902 -3.429 ----- RESID 17 (E): 0.272 -0.143 -2.334 -2.259 -3.312 0.127 RESID 18 (S): -2.057 -0.275 -1.983 -2.943 -3.151 -0.218 RESID 19 (Q): -2.011 -0.422 -1.465 -1.647 -4.518 0.079 RESID 20 (E): 1.256 0.128 -2.939 -2.538 -2.845 -0.306 RESID 21 (K): 1.886 -0.528 -3.606 -1.220 -4.538 -0.077 RESID 22 (K): -0.101 0.155 -4.418 -4.561 -2.213 -0.347 RESID 23 (P): ----- -0.209 ----- -2.504 -2.938 ----- RESID 24 (L): 6.551 -0.342 -2.090 -2.225 -2.842 0.114 RESID 25 (K): 4.855 ----- -3.260 -2.856 -3.501 -0.267 RESID 28 (C): ----- ----- ----- -14.121 3.836 ----- RESID 29 (A): -5.767 -0.405 -2.151 -2.000 -3.425 -0.149 RESID 30 (S): -3.504 -0.450 -0.693 -2.401 -4.406 -0.512 RESID 31 (P): ----- -0.061 ----- -3.294 -2.533 ----- RESID 32 (E): 1.137 -0.080 -1.059 -3.092 -2.560 -0.159 RESID 33 (T): -2.215 -0.075 -0.258 -3.952 -4.447 0.002 RESID 34 (K): 5.119 -0.927 -4.096 -2.557 -2.435 -0.395 RESID 35 (K): -0.201 -0.155 -2.495 -2.411 -2.418 -0.028 RESID 36 (A): -1.876 0.051 -1.816 -3.118 -3.059 -0.892 RESID 37 (R): -0.422 -0.411 -4.288 -2.503 -2.395 -0.714 RESID 38 (D): 1.082 -0.123 -2.960 -2.669 -4.420 0.465 RESID 39 (A): -0.118 -0.100 -2.733 -3.135 -3.110 -0.097 RESID 40 (C): -0.970 -0.056 -3.223 -4.406 10.602 -0.818 RESID 41 (I): 0.295 -0.787 -2.289 -1.496 -2.528 -0.301 RESID 42 (I): -0.912 0.018 -3.460 -3.599 -2.107 -0.199 RESID 43 (E): -0.134 -0.077 -2.444 -2.709 -2.038 -0.489 RESID 44 (K): 0.050 -0.001 -1.415 -2.616 -3.333 0.554 RESID 45 (G): 0.603 ----- -3.912 -3.156 ----- -0.029 RESID 46 (E): -1.380 -0.507 -1.778 -1.389 -2.681 -0.016 RESID 47 (E): 0.838 -0.254 -1.853 -0.716 -2.280 0.845 RESID 48 (H): 2.757 0.095 -0.918 -2.957 -2.093 -0.170 RESID 49 (C): -3.163 0.131 -2.216 -6.068 13.111 -0.260 RESID 50 (G): 3.521 ----- -3.371 -2.294 ----- 0.512 RESID 51 (H): ----- ----- -1.917 -0.693 -3.249 ----- RESID 52 (L): 1.116 -0.162 -1.188 -3.118 -1.694 -1.280 RESID 53 (I): 2.925 0.416 -1.980 -1.362 -1.627 0.192 RESID 54 (E): 0.670 0.216 -3.306 -3.813 -3.623 0.090 RESID 55 (A): -0.229 0.091 -1.679 -3.141 -3.393 -0.113 RESID 56 (H): 0.260 -0.100 -3.867 -1.141 -1.088 -0.673 RESID 57 (K): -1.245 -0.464 -2.660 -2.073 -2.505 -0.761 RESID 58 (E): -1.610 -0.147 -2.888 -2.593 -2.991 0.133 RESID 59 (S): -0.488 -0.065 ----- -3.264 -2.864 -0.438 RESID 60 (M): -0.574 -0.158 -0.757 -1.119 -3.492 -0.106 RESID 61 (R): 0.091 0.171 -1.254 -3.179 -2.690 0.120 RESID 62 (A): 0.369 -0.028 -1.944 -2.905 -3.401 0.036 RESID 63 (L): 0.893 -0.108 -2.847 -1.118 -1.129 -0.053 RESID 64 (G): -1.696 ----- -3.684 -3.833 ----- 0.073 RESID 65 (F): 4.047 -0.498 -2.975 -1.224 -2.089 0.313 RESID 66 (K): 2.471 -0.254 -3.499 -3.835 -4.410 0.113 DATA CS_STAT_INFO N RMS: 2.440 ppm Count: 53 Average Difference: -0.445 +/- 2.422 ppm DATA CS_STAT_INFO HA RMS: 0.316 ppm Count: 60 Average Difference: 0.126 +/- 0.292 ppm DATA CS_STAT_INFO C RMS: 2.753 ppm Count: 53 Average Difference: 2.547 +/- 1.055 ppm DATA CS_STAT_INFO CA RMS: 3.378 ppm Count: 60 Average Difference: 2.667 +/- 2.091 ppm DATA CS_STAT_INFO CB RMS: 3.748 ppm Count: 56 Average Difference: 2.250 +/- 3.024 ppm DATA CS_STAT_INFO HN RMS: 0.425 ppm Count: 53 Average Difference: 0.093 +/- 0.419 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 4 (T): N 117.400 117.400 116.109 1.291 RESID 4 (T): HA 4.130 4.130 4.484 -0.354 RESID 4 (T): C 170.800 170.800 174.569 -3.769 RESID 4 (T): CA 58.800 58.800 62.455 -3.655 RESID 4 (T): CB 67.000 67.000 69.442 -2.442 RESID 4 (T): H 7.980 7.980 8.342 -0.362 RESID 5 (M): N 124.400 124.400 123.102 1.298 RESID 5 (M): C 171.200 171.200 174.057 -2.857 RESID 5 (M): CA 50.400 50.400 52.659 -2.259 RESID 5 (M): CB 29.600 29.600 34.097 -4.497 RESID 5 (M): H 8.250 8.250 8.427 -0.177 RESID 6 (P): HA 4.280 4.280 4.427 -0.147 RESID 6 (P): CA 60.500 60.500 63.060 -2.560 RESID 6 (P): CB 29.200 29.200 32.270 -3.071 RESID 7 (G): N 109.000 109.000 111.932 -2.932 RESID 7 (G): C 171.200 171.200 174.690 -3.490 RESID 7 (G): CA 42.400 42.400 46.171 -3.771 RESID 7 (G): H 8.360 8.360 8.705 -0.345 RESID 8 (L): N 121.700 121.700 124.514 -2.814 RESID 8 (L): HA 4.260 4.260 4.379 -0.119 RESID 8 (L): C 174.600 174.600 175.993 -1.393 RESID 8 (L): CA 52.300 52.300 54.348 -2.048 RESID 8 (L): CB 39.400 39.400 40.639 -1.240 RESID 8 (L): H 7.920 7.920 7.787 0.133 RESID 9 (V): N 120.900 120.900 120.434 0.466 RESID 9 (V): HA 3.980 3.980 4.348 -0.368 RESID 9 (V): C 172.900 172.900 175.444 -2.544 RESID 9 (V): CA 59.400 59.400 60.813 -1.413 RESID 9 (V): CB 30.000 30.000 33.030 -3.030 RESID 9 (V): H 8.050 8.050 7.873 0.177 RESID 10 (D): N 124.300 124.300 125.748 -1.448 RESID 10 (D): HA 4.470 4.470 4.589 -0.119 RESID 10 (D): C 173.100 173.100 175.550 -2.450 RESID 10 (D): CA 51.500 51.500 54.427 -2.927 RESID 10 (D): CB 38.300 38.300 41.123 -2.823 RESID 10 (D): H 8.300 8.300 8.531 -0.231 RESID 11 (S): N 116.400 116.400 116.983 -0.583 RESID 11 (S): HA 4.290 4.290 4.567 -0.277 RESID 11 (S): C 171.200 171.200 174.237 -3.037 RESID 11 (S): CA 55.500 55.500 57.102 -1.602 RESID 11 (S): CB 60.900 60.900 64.196 -3.296 RESID 11 (S): H 8.130 8.130 8.531 -0.401 RESID 12 (N): N 121.600 121.600 123.437 -1.837 RESID 12 (N): HA 4.230 4.230 4.935 -0.705 RESID 12 (N): C 170.000 170.000 173.677 -3.677 RESID 12 (N): CA 56.500 56.500 51.796 4.704 RESID 12 (N): CB 36.000 36.000 38.100 -2.100 RESID 12 (N): H 8.360 8.360 8.420 -0.060 RESID 13 (P): HA 4.290 4.290 4.493 -0.203 RESID 13 (P): CA 60.300 60.300 63.453 -3.153 RESID 13 (P): CB 29.200 29.200 31.895 -2.696 RESID 14 (A): N 125.700 125.700 124.229 1.471 RESID 14 (A): HA 4.410 4.410 4.182 0.228 RESID 14 (A): C 172.200 172.200 175.346 -3.146 RESID 14 (A): CA 47.500 47.500 51.851 -4.351 RESID 14 (A): CB 15.100 15.100 17.984 -2.884 RESID 14 (A): H 8.260 8.260 8.267 -0.007 RESID 16 (P): HA 4.280 4.280 4.604 -0.324 RESID 16 (P): CA 60.500 60.500 62.503 -2.003 RESID 16 (P): CB 29.200 29.200 32.753 -3.553 RESID 17 (E): N 120.600 120.600 119.897 0.703 RESID 17 (E): HA 4.120 4.120 4.356 -0.236 RESID 17 (E): C 173.900 173.900 176.718 -2.818 RESID 17 (E): CA 54.100 54.100 57.217 -3.117 RESID 17 (E): CB 27.100 27.100 29.619 -2.518 RESID 17 (E): H 8.550 8.550 8.673 -0.123 RESID 18 (S): N 116.400 116.400 113.957 2.443 RESID 18 (S): HA 4.310 4.310 4.590 -0.280 RESID 18 (S): C 171.900 171.900 173.970 -2.070 RESID 18 (S): CA 55.600 55.600 57.824 -2.224 RESID 18 (S): CB 60.800 60.800 63.747 -2.947 RESID 18 (S): H 8.240 8.240 7.849 0.391 RESID 19 (Q): N 122.300 122.300 121.242 1.058 RESID 19 (Q): HA 4.200 4.200 4.508 -0.308 RESID 19 (Q): C 173.100 173.100 175.162 -2.062 RESID 19 (Q): CA 53.000 53.000 55.182 -2.182 RESID 19 (Q): CB 26.500 26.500 30.452 -3.952 RESID 19 (Q): H 8.310 8.310 7.875 0.435 RESID 20 (E): N 121.600 121.600 122.383 -0.783 RESID 20 (E): HA 4.290 4.290 4.312 -0.022 RESID 20 (E): C 173.500 173.500 176.306 -2.806 RESID 20 (E): CA 53.900 53.900 56.828 -2.928 RESID 20 (E): CB 27.400 27.400 29.746 -2.346 RESID 20 (E): H 8.240 8.240 8.485 -0.245 RESID 21 (K): N 122.900 122.900 125.128 -2.228 RESID 21 (K): HA 4.180 4.180 4.434 -0.254 RESID 21 (K): C 173.400 173.400 175.457 -2.057 RESID 21 (K): CA 53.300 53.300 55.507 -2.207 RESID 21 (K): CB 29.800 29.800 34.147 -4.347 RESID 21 (K): H 8.260 8.260 8.296 -0.036 RESID 22 (K): N 124.000 124.000 122.847 1.153 RESID 22 (K): HA 4.450 4.450 4.465 -0.015 RESID 22 (K): C 171.500 171.500 175.279 -3.779 RESID 22 (K): CA 51.200 51.200 54.968 -3.768 RESID 22 (K): CB 29.500 29.500 31.477 -1.977 RESID 22 (K): H 8.220 8.220 8.438 -0.218 RESID 23 (P): HA 4.290 4.290 4.483 -0.193 RESID 23 (P): CA 60.100 60.100 63.225 -3.125 RESID 23 (P): CB 29.200 29.200 32.351 -3.151 RESID 24 (L): N 122.700 122.700 122.386 0.314 RESID 24 (L): HA 4.160 4.160 4.606 -0.446 RESID 24 (L): C 174.400 174.400 175.963 -1.563 RESID 24 (L): CA 52.400 52.400 53.442 -1.042 RESID 24 (L): CB 39.600 39.600 43.969 -4.369 RESID 24 (L): H 8.270 8.270 8.112 0.158 RESID 25 (K): N 123.400 123.400 121.885 1.515 RESID 25 (K): C 171.600 171.600 174.275 -2.675 RESID 25 (K): CA 50.900 50.900 53.913 -3.013 RESID 25 (K): CB 29.800 29.800 32.862 -3.062 RESID 25 (K): H 8.180 8.180 8.266 -0.086 RESID 28 (C): CA 46.000 46.000 59.640 -13.640 RESID 28 (C): CB 31.000 31.000 28.665 2.335 RESID 29 (A): N 123.800 123.800 125.591 -1.791 RESID 29 (A): HA 4.150 4.150 4.566 -0.416 RESID 29 (A): C 173.200 173.200 175.856 -2.656 RESID 29 (A): CA 49.700 49.700 51.729 -2.029 RESID 29 (A): CB 17.600 17.600 21.079 -3.479 RESID 29 (A): H 8.050 8.050 8.098 -0.048 RESID 30 (S): N 112.800 112.800 116.147 -3.347 RESID 30 (S): HA 4.580 4.580 5.251 -0.671 RESID 30 (S): C 173.300 173.300 173.916 -0.616 RESID 30 (S): CA 52.600 52.600 55.114 -2.514 RESID 30 (S): CB 59.400 59.400 63.264 -3.865 RESID 30 (S): H 8.270 8.270 8.640 -0.370 RESID 31 (P): HA 4.160 4.160 4.232 -0.072 RESID 31 (P): CA 61.800 61.800 65.302 -3.502 RESID 31 (P): CB 29.300 29.300 32.041 -2.741 RESID 32 (E): N 119.100 119.100 118.273 0.827 RESID 32 (E): HA 4.060 4.060 4.068 -0.008 RESID 32 (E): C 177.300 177.300 178.762 -1.462 RESID 32 (E): CA 56.900 56.900 60.387 -3.487 RESID 32 (E): CB 26.000 26.000 28.499 -2.499 RESID 32 (E): H 8.720 8.720 8.873 -0.153 RESID 33 (T): N 110.800 110.800 112.258 -1.458 RESID 33 (T): HA 4.040 4.040 4.083 -0.043 RESID 33 (T): C 176.000 176.000 176.570 -0.570 RESID 33 (T): CA 61.700 61.700 65.535 -3.835 RESID 33 (T): CB 64.100 64.100 68.889 -4.789 RESID 33 (T): H 7.620 7.620 7.959 -0.339 RESID 34 (K): N 127.100 127.100 123.101 3.999 RESID 34 (K): HA 2.920 2.920 4.249 -1.329 RESID 34 (K): C 174.300 174.300 178.787 -4.487 RESID 34 (K): CA 57.300 57.300 59.749 -2.449 RESID 34 (K): CB 30.000 30.000 32.626 -2.626 RESID 34 (K): H 7.740 7.740 7.684 0.056 RESID 35 (K): N 118.500 118.500 119.303 -0.803 RESID 35 (K): HA 3.890 3.890 4.083 -0.193 RESID 35 (K): C 176.500 176.500 178.939 -2.439 RESID 35 (K): CA 56.700 56.700 59.063 -2.363 RESID 35 (K): CB 29.500 29.500 32.134 -2.634 RESID 35 (K): H 7.880 7.880 8.266 -0.386 RESID 36 (A): N 120.100 120.100 122.481 -2.381 RESID 36 (A): HA 4.040 4.040 4.131 -0.091 RESID 36 (A): C 177.600 177.600 179.539 -1.939 RESID 36 (A): CA 52.000 52.000 55.040 -3.040 RESID 36 (A): CB 15.400 15.400 18.297 -2.897 RESID 36 (A): H 7.490 7.490 8.341 -0.851 RESID 37 (R): N 118.500 118.500 119.245 -0.745 RESID 37 (R): HA 3.620 3.620 3.951 -0.331 RESID 37 (R): C 174.100 174.100 177.860 -3.760 RESID 37 (R): CA 56.600 56.600 59.799 -3.199 RESID 37 (R): CB 27.100 27.100 30.176 -3.076 RESID 37 (R): H 7.630 7.630 8.319 -0.689 RESID 38 (D): N 120.200 120.200 119.808 0.392 RESID 38 (D): HA 4.270 4.270 4.304 -0.034 RESID 38 (D): C 175.500 175.500 178.672 -3.172 RESID 38 (D): CA 54.700 54.700 57.366 -2.666 RESID 38 (D): CB 36.200 36.200 40.262 -4.062 RESID 38 (D): H 8.680 8.680 8.223 0.457 RESID 39 (A): N 121.100 121.100 121.842 -0.742 RESID 39 (A): HA 4.010 4.010 4.121 -0.111 RESID 39 (A): C 176.800 176.800 179.550 -2.750 RESID 39 (A): CA 52.100 52.100 55.245 -3.146 RESID 39 (A): CB 15.200 15.200 18.314 -3.114 RESID 39 (A): H 8.040 8.040 8.474 -0.434 RESID 40 (C): N 117.600 117.600 118.053 -0.453 RESID 40 (C): HA 4.180 4.180 4.182 -0.002 RESID 40 (C): C 173.800 173.800 176.843 -3.043 RESID 40 (C): CA 57.900 57.900 62.797 -4.897 RESID 40 (C): CB 36.400 36.400 26.072 10.328 RESID 40 (C): H 7.340 7.340 7.948 -0.608 RESID 41 (I): N 121.500 121.500 120.643 0.857 RESID 41 (I): HA 3.050 3.050 3.896 -0.846 RESID 41 (I): C 176.100 176.100 178.411 -2.311 RESID 41 (I): CA 63.400 63.400 64.520 -1.120 RESID 41 (I): CB 35.300 35.300 37.931 -2.631 RESID 41 (I): H 8.230 8.230 8.454 -0.224 RESID 42 (I): N 119.200 119.200 120.076 -0.876 RESID 42 (I): HA 3.690 3.690 3.703 -0.013 RESID 42 (I): C 174.200 174.200 177.434 -3.234 RESID 42 (I): CA 61.300 61.300 64.567 -3.268 RESID 42 (I): CB 35.800 35.800 37.933 -2.133 RESID 42 (I): H 7.770 7.770 8.073 -0.303 RESID 43 (E): N 118.700 118.700 119.307 -0.607 RESID 43 (E): HA 4.050 4.050 4.265 -0.215 RESID 43 (E): C 175.300 175.300 177.911 -2.611 RESID 43 (E): CA 56.300 56.300 58.483 -2.183 RESID 43 (E): CB 28.200 28.200 30.345 -2.145 RESID 43 (E): H 7.600 7.600 8.046 -0.446 RESID 44 (K): N 114.600 114.600 116.170 -1.570 RESID 44 (K): HA 4.450 4.450 4.326 0.124 RESID 44 (K): C 174.500 174.500 176.339 -1.839 RESID 44 (K): CA 53.800 53.800 56.434 -2.634 RESID 44 (K): CB 32.700 32.700 34.677 -1.977 RESID 44 (K): H 8.860 8.860 8.311 0.549 RESID 45 (G): N 108.700 108.700 108.160 0.540 RESID 45 (G): C 171.000 171.000 174.895 -3.895 RESID 45 (G): CA 41.300 41.300 44.459 -3.159 RESID 45 (G): H 7.690 7.690 7.751 -0.061 RESID 46 (E): N 120.800 120.800 121.413 -0.613 RESID 46 (E): HA 3.440 3.440 3.951 -0.511 RESID 46 (E): C 175.800 175.800 177.002 -1.202 RESID 46 (E): CA 58.300 58.300 59.271 -0.971 RESID 46 (E): CB 27.100 27.100 29.607 -2.507 RESID 46 (E): H 8.900 8.900 8.861 0.039 RESID 47 (E): N 118.700 118.700 116.209 2.491 RESID 47 (E): HA 3.940 3.940 4.199 -0.259 RESID 47 (E): C 174.300 174.300 177.887 -3.587 RESID 47 (E): CA 55.900 55.900 57.189 -1.289 RESID 47 (E): CB 25.500 25.500 29.255 -3.755 RESID 47 (E): H 9.530 9.530 8.672 0.858 RESID 48 (H): N 117.500 117.500 116.532 0.968 RESID 48 (H): HA 4.870 4.870 4.738 0.132 RESID 48 (H): C 173.300 173.300 174.997 -1.697 RESID 48 (H): CA 53.100 53.100 57.504 -4.404 RESID 48 (H): CB 28.900 28.900 30.911 -2.011 RESID 48 (H): H 7.500 7.500 7.936 -0.436 RESID 49 (C): N 116.100 116.100 118.061 -1.961 RESID 49 (C): HA 5.050 5.050 4.894 0.156 RESID 49 (C): C 173.700 173.700 176.277 -2.577 RESID 49 (C): CA 51.700 51.700 57.859 -6.159 RESID 49 (C): CB 39.500 39.500 26.282 13.218 RESID 49 (C): H 7.460 7.460 7.523 -0.063 RESID 50 (G): N 112.900 112.900 110.155 2.745 RESID 50 (G): C 172.500 172.500 175.965 -3.465 RESID 50 (G): CA 45.300 45.300 47.397 -2.097 RESID 50 (G): H 9.150 9.150 8.749 0.401 RESID 51 (H): C 175.400 175.400 177.162 -1.762 RESID 51 (H): CA 56.400 56.400 58.704 -2.304 RESID 51 (H): CB 26.000 26.000 29.682 -3.682 RESID 52 (L): N 122.000 122.000 122.198 -0.198 RESID 52 (L): HA 4.110 4.110 4.200 -0.090 RESID 52 (L): C 177.700 177.700 178.922 -1.222 RESID 52 (L): CA 53.800 53.800 57.230 -3.430 RESID 52 (L): CB 39.500 39.500 41.272 -1.772 RESID 52 (L): H 6.810 6.810 7.628 -0.818 RESID 53 (I): N 124.200 124.200 119.929 4.271 RESID 53 (I): HA 3.430 3.430 3.590 -0.160 RESID 53 (I): C 176.100 176.100 178.078 -1.978 RESID 53 (I): CA 63.200 63.200 66.158 -2.958 RESID 53 (I): CB 35.900 35.900 37.819 -1.919 RESID 53 (I): H 8.170 8.170 8.747 -0.577 RESID 54 (E): N 120.600 120.600 120.326 0.274 RESID 54 (E): HA 4.030 4.030 3.904 0.126 RESID 54 (E): C 175.400 175.400 178.439 -3.039 RESID 54 (E): CA 56.100 56.100 59.858 -3.758 RESID 54 (E): CB 26.000 26.000 29.659 -3.659 RESID 54 (E): H 8.380 8.380 8.100 0.280 RESID 55 (A): N 120.800 120.800 121.509 -0.709 RESID 55 (A): HA 4.120 4.120 4.031 0.089 RESID 55 (A): C 177.900 177.900 179.160 -1.260 RESID 55 (A): CA 52.200 52.200 55.264 -3.064 RESID 55 (A): CB 15.100 15.100 18.151 -3.051 RESID 55 (A): H 7.880 7.880 8.009 -0.129 RESID 56 (H): N 117.400 117.400 119.577 -2.177 RESID 56 (H): HA 4.300 4.300 4.329 -0.029 RESID 56 (H): C 173.500 173.500 177.488 -3.988 RESID 56 (H): CA 57.000 57.000 60.066 -3.066 RESID 56 (H): CB 28.300 28.300 30.445 -2.145 RESID 56 (H): H 7.640 7.640 8.658 -1.018 RESID 57 (K): N 119.200 119.200 119.224 -0.024 RESID 57 (K): HA 3.600 3.600 4.023 -0.423 RESID 57 (K): C 176.200 176.200 179.011 -2.811 RESID 57 (K): CA 57.600 57.600 59.892 -2.292 RESID 57 (K): CB 29.500 29.500 32.183 -2.683 RESID 57 (K): H 7.620 7.620 8.481 -0.861 RESID 58 (E): N 118.400 118.400 119.972 -1.572 RESID 58 (E): HA 3.970 3.970 4.085 -0.115 RESID 58 (E): C 176.200 176.200 179.113 -2.913 RESID 58 (E): CA 56.200 56.200 58.912 -2.712 RESID 58 (E): CB 26.300 26.300 29.367 -3.067 RESID 58 (E): H 8.490 8.490 8.310 0.180 RESID 59 (S): N 116.100 116.100 116.172 -0.072 RESID 59 (S): HA 4.150 4.150 4.132 0.018 RESID 59 (S): CA 58.400 58.400 61.949 -3.549 RESID 59 (S): CB 60.300 60.300 63.114 -2.814 RESID 59 (S): H 7.790 7.790 8.270 -0.480 RESID 60 (M): N 117.500 117.500 118.569 -1.069 RESID 60 (M): HA 4.170 4.170 4.125 0.045 RESID 60 (M): C 176.400 176.400 177.734 -1.334 RESID 60 (M): CA 54.400 54.400 55.419 -1.019 RESID 60 (M): CB 29.100 29.100 31.338 -2.238 RESID 60 (M): H 7.880 7.880 8.057 -0.177 RESID 61 (R): N 121.300 121.300 121.166 0.134 RESID 61 (R): HA 4.170 4.170 3.958 0.212 RESID 61 (R): C 177.500 177.500 178.794 -1.294 RESID 61 (R): CA 56.100 56.100 59.211 -3.111 RESID 61 (R): CB 27.500 27.500 30.053 -2.553 RESID 61 (R): H 8.290 8.290 8.375 -0.085 RESID 62 (A): N 123.200 123.200 123.517 -0.317 RESID 62 (A): HA 4.070 4.070 4.099 -0.029 RESID 62 (A): C 176.400 176.400 178.657 -2.257 RESID 62 (A): CA 51.500 51.500 54.392 -2.892 RESID 62 (A): CB 15.100 15.100 18.215 -3.115 RESID 62 (A): H 7.950 7.950 7.852 0.098 RESID 63 (L): N 117.500 117.500 115.805 1.695 RESID 63 (L): HA 4.200 4.200 4.110 0.090 RESID 63 (L): C 174.400 174.400 177.356 -2.956 RESID 63 (L): CA 52.900 52.900 53.935 -1.035 RESID 63 (L): CB 39.800 39.800 40.368 -0.568 RESID 63 (L): H 7.450 7.450 6.905 0.545 RESID 64 (G): N 106.300 106.300 106.230 0.070 RESID 64 (G): C 171.400 171.400 175.088 -3.688 RESID 64 (G): CA 42.100 42.100 46.070 -3.970 RESID 64 (G): H 7.780 7.780 7.620 0.160 RESID 65 (F): N 119.800 119.800 115.200 4.600 RESID 65 (F): HA 4.470 4.470 4.965 -0.495 RESID 65 (F): C 172.300 172.300 174.960 -2.660 RESID 65 (F): CA 54.900 54.900 55.963 -1.063 RESID 65 (F): CB 36.900 36.900 39.189 -2.289 RESID 65 (F): H 7.840 7.840 7.597 0.243 RESID 66 (K): N 124.000 124.000 120.743 3.257 RESID 66 (K): HA 4.260 4.260 4.517 -0.257 RESID 66 (K): C 172.200 172.200 175.565 -3.365 RESID 66 (K): CA 53.200 53.200 57.176 -3.976 RESID 66 (K): CB 29.300 29.300 33.693 -4.393 RESID 66 (K): H 8.370 8.370 8.363 0.007 N HA C CA CB H RESID 5 (M): 1.298 ----- -2.857 -2.259 -4.497 -0.177 RESID 6 (P): ----- -0.147 ----- -2.560 -3.071 ----- RESID 7 (G): -2.932 ----- -3.490 -3.771 ----- -0.345 RESID 8 (L): -2.814 -0.119 -1.393 -2.048 -1.240 0.133 RESID 9 (V): 0.466 -0.368 -2.544 -1.413 -3.030 0.177 RESID 10 (D): -1.448 -0.119 -2.450 -2.927 -2.823 -0.231 RESID 11 (S): -0.583 -0.277 -3.037 -1.602 -3.296 -0.401 RESID 12 (N): -1.837 -0.705 -3.677 4.704 -2.100 -0.060 RESID 13 (P): ----- -0.203 ----- -3.153 -2.696 ----- RESID 14 (A): 1.471 0.228 -3.146 -4.351 -2.884 -0.007 RESID 16 (P): ----- -0.324 ----- -2.003 -3.553 ----- RESID 17 (E): 0.703 -0.236 -2.818 -3.117 -2.518 -0.123 RESID 18 (S): 2.443 -0.280 -2.070 -2.224 -2.947 0.391 RESID 19 (Q): 1.058 -0.308 -2.062 -2.182 -3.952 0.435 RESID 20 (E): -0.783 -0.022 -2.806 -2.928 -2.346 -0.245 RESID 21 (K): -2.228 -0.254 -2.057 -2.207 -4.347 -0.036 RESID 22 (K): 1.153 -0.015 -3.779 -3.768 -1.977 -0.218 RESID 23 (P): ----- -0.193 ----- -3.125 -3.151 ----- RESID 24 (L): 0.314 -0.446 -1.563 -1.042 -4.369 0.158 RESID 25 (K): 1.515 ----- -2.675 -3.013 -3.062 -0.086 RESID 28 (C): ----- ----- ----- -13.640 2.335 ----- RESID 29 (A): -1.791 -0.416 -2.656 -2.029 -3.479 -0.048 RESID 30 (S): -3.347 -0.671 -0.616 -2.514 -3.865 -0.370 RESID 31 (P): ----- -0.072 ----- -3.502 -2.741 ----- RESID 32 (E): 0.827 -0.008 -1.462 -3.487 -2.499 -0.153 RESID 33 (T): -1.458 -0.043 -0.570 -3.835 -4.789 -0.339 RESID 34 (K): 3.999 -1.329 -4.487 -2.449 -2.626 0.056 RESID 35 (K): -0.803 -0.193 -2.439 -2.363 -2.634 -0.386 RESID 36 (A): -2.381 -0.091 -1.939 -3.040 -2.897 -0.851 RESID 37 (R): -0.745 -0.331 -3.760 -3.199 -3.076 -0.689 RESID 38 (D): 0.392 -0.034 -3.172 -2.666 -4.062 0.457 RESID 39 (A): -0.742 -0.111 -2.750 -3.146 -3.114 -0.434 RESID 40 (C): -0.453 -0.002 -3.043 -4.897 10.328 -0.608 RESID 41 (I): 0.857 -0.846 -2.311 -1.120 -2.631 -0.224 RESID 42 (I): -0.876 -0.013 -3.234 -3.268 -2.133 -0.303 RESID 43 (E): -0.607 -0.215 -2.611 -2.183 -2.145 -0.446 RESID 44 (K): -1.570 0.124 -1.839 -2.634 -1.977 0.549 RESID 45 (G): 0.540 ----- -3.895 -3.159 ----- -0.061 RESID 46 (E): -0.613 -0.511 -1.202 -0.971 -2.507 0.039 RESID 47 (E): 2.491 -0.259 -3.587 -1.289 -3.755 0.858 RESID 48 (H): 0.968 0.132 -1.697 -4.404 -2.011 -0.436 RESID 49 (C): -1.961 0.156 -2.577 -6.159 13.218 -0.063 RESID 50 (G): 2.745 ----- -3.465 -2.097 ----- 0.401 RESID 51 (H): ----- ----- -1.762 -2.304 -3.682 ----- RESID 52 (L): -0.198 -0.090 -1.222 -3.430 -1.772 -0.818 RESID 53 (I): 4.271 -0.160 -1.978 -2.958 -1.919 -0.577 RESID 54 (E): 0.274 0.126 -3.039 -3.758 -3.659 0.280 RESID 55 (A): -0.709 0.089 -1.260 -3.064 -3.051 -0.129 RESID 56 (H): -2.177 -0.029 -3.988 -3.066 -2.145 -1.018 RESID 57 (K): -0.024 -0.423 -2.811 -2.292 -2.683 -0.861 RESID 58 (E): -1.572 -0.115 -2.913 -2.712 -3.067 0.180 RESID 59 (S): -0.072 0.018 ----- -3.549 -2.814 -0.480 RESID 60 (M): -1.069 0.045 -1.334 -1.019 -2.238 -0.177 RESID 61 (R): 0.134 0.212 -1.294 -3.111 -2.553 -0.085 RESID 62 (A): -0.317 -0.029 -2.257 -2.892 -3.115 0.098 RESID 63 (L): 1.695 0.090 -2.956 -1.035 -0.568 0.545 RESID 64 (G): 0.070 ----- -3.688 -3.970 ----- 0.160 RESID 65 (F): 4.600 -0.495 -2.660 -1.063 -2.289 0.243 RESID 66 (K): 3.257 -0.257 -3.365 -3.976 -4.393 0.007 DATA CS_STAT_INFO N RMS: 1.799 ppm Count: 53 Average Difference: -0.051 +/- 1.815 ppm DATA CS_STAT_INFO HA RMS: 0.340 ppm Count: 60 Average Difference: 0.131 +/- 0.317 ppm DATA CS_STAT_INFO C RMS: 2.722 ppm Count: 53 Average Difference: 2.567 +/- 0.916 ppm DATA CS_STAT_INFO CA RMS: 3.466 ppm Count: 60 Average Difference: 2.848 +/- 1.992 ppm DATA CS_STAT_INFO CB RMS: 3.699 ppm Count: 56 Average Difference: 2.273 +/- 2.945 ppm DATA CS_STAT_INFO HN RMS: 0.406 ppm Count: 53 Average Difference: 0.126 +/- 0.390 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 4 (T): N 117.400 117.400 114.582 2.818 RESID 4 (T): HA 4.130 4.130 4.315 -0.185 RESID 4 (T): C 170.800 170.800 174.003 -3.203 RESID 4 (T): CA 58.800 58.800 62.624 -3.824 RESID 4 (T): CB 67.000 67.000 69.375 -2.375 RESID 4 (T): H 7.980 7.980 8.255 -0.275 RESID 5 (M): N 124.400 124.400 122.823 1.577 RESID 5 (M): C 171.200 171.200 174.189 -2.989 RESID 5 (M): CA 50.400 50.400 53.118 -2.718 RESID 5 (M): CB 29.600 29.600 33.217 -3.617 RESID 5 (M): H 8.250 8.250 8.435 -0.185 RESID 6 (P): HA 4.280 4.280 4.445 -0.165 RESID 6 (P): CA 60.500 60.500 63.529 -3.029 RESID 6 (P): CB 29.200 29.200 32.054 -2.854 RESID 7 (G): N 109.000 109.000 110.240 -1.240 RESID 7 (G): C 171.200 171.200 174.965 -3.765 RESID 7 (G): CA 42.400 42.400 45.154 -2.754 RESID 7 (G): H 8.360 8.360 8.635 -0.275 RESID 8 (L): N 121.700 121.700 122.711 -1.011 RESID 8 (L): HA 4.260 4.260 4.578 -0.318 RESID 8 (L): C 174.600 174.600 176.039 -1.439 RESID 8 (L): CA 52.300 52.300 54.614 -2.313 RESID 8 (L): CB 39.400 39.400 39.532 -0.132 RESID 8 (L): H 7.920 7.920 8.193 -0.273 RESID 9 (V): N 120.900 120.900 117.116 3.784 RESID 9 (V): HA 3.980 3.980 4.538 -0.558 RESID 9 (V): C 172.900 172.900 174.529 -1.629 RESID 9 (V): CA 59.400 59.400 60.916 -1.516 RESID 9 (V): CB 30.000 30.000 34.812 -4.812 RESID 9 (V): H 8.050 8.050 7.416 0.634 RESID 10 (D): N 124.300 124.300 127.668 -3.368 RESID 10 (D): HA 4.470 4.470 5.059 -0.589 RESID 10 (D): C 173.100 173.100 175.264 -2.164 RESID 10 (D): CA 51.500 51.500 54.312 -2.812 RESID 10 (D): CB 38.300 38.300 41.151 -2.851 RESID 10 (D): H 8.300 8.300 8.642 -0.342 RESID 11 (S): N 116.400 116.400 116.871 -0.471 RESID 11 (S): HA 4.290 4.290 4.616 -0.326 RESID 11 (S): C 171.200 171.200 173.755 -2.555 RESID 11 (S): CA 55.500 55.500 57.826 -2.326 RESID 11 (S): CB 60.900 60.900 63.885 -2.985 RESID 11 (S): H 8.130 8.130 8.524 -0.394 RESID 12 (N): N 121.600 121.600 122.034 -0.434 RESID 12 (N): HA 4.230 4.230 4.945 -0.715 RESID 12 (N): C 170.000 170.000 173.928 -3.928 RESID 12 (N): CA 56.500 56.500 52.260 4.240 RESID 12 (N): CB 36.000 36.000 38.592 -2.592 RESID 12 (N): H 8.360 8.360 7.971 0.389 RESID 13 (P): HA 4.290 4.290 4.513 -0.223 RESID 13 (P): CA 60.300 60.300 62.627 -2.327 RESID 13 (P): CB 29.200 29.200 32.190 -2.990 RESID 14 (A): N 125.700 125.700 126.261 -0.561 RESID 14 (A): HA 4.410 4.410 4.378 0.032 RESID 14 (A): C 172.200 172.200 176.738 -4.538 RESID 14 (A): CA 47.500 47.500 50.931 -3.431 RESID 14 (A): CB 15.100 15.100 18.822 -3.722 RESID 14 (A): H 8.260 8.260 8.279 -0.019 RESID 16 (P): HA 4.280 4.280 4.576 -0.296 RESID 16 (P): CA 60.500 60.500 63.008 -2.508 RESID 16 (P): CB 29.200 29.200 32.414 -3.214 RESID 17 (E): N 120.600 120.600 118.511 2.089 RESID 17 (E): HA 4.120 4.120 4.360 -0.240 RESID 17 (E): C 173.900 173.900 176.315 -2.415 RESID 17 (E): CA 54.100 54.100 56.526 -2.426 RESID 17 (E): CB 27.100 27.100 30.261 -3.161 RESID 17 (E): H 8.550 8.550 8.646 -0.096 RESID 18 (S): N 116.400 116.400 117.867 -1.467 RESID 18 (S): HA 4.310 4.310 4.620 -0.310 RESID 18 (S): C 171.900 171.900 174.191 -2.291 RESID 18 (S): CA 55.600 55.600 58.075 -2.475 RESID 18 (S): CB 60.800 60.800 63.456 -2.656 RESID 18 (S): H 8.240 8.240 8.235 0.005 RESID 19 (Q): N 122.300 122.300 122.649 -0.349 RESID 19 (Q): HA 4.200 4.200 4.492 -0.292 RESID 19 (Q): C 173.100 173.100 174.930 -1.830 RESID 19 (Q): CA 53.000 53.000 55.846 -2.846 RESID 19 (Q): CB 26.500 26.500 29.802 -3.301 RESID 19 (Q): H 8.310 8.310 8.700 -0.390 RESID 20 (E): N 121.600 121.600 120.582 1.018 RESID 20 (E): HA 4.290 4.290 4.625 -0.335 RESID 20 (E): C 173.500 173.500 175.715 -2.215 RESID 20 (E): CA 53.900 53.900 55.945 -2.045 RESID 20 (E): CB 27.400 27.400 30.917 -3.517 RESID 20 (E): H 8.240 8.240 8.117 0.123 RESID 21 (K): N 122.900 122.900 121.791 1.109 RESID 21 (K): HA 4.180 4.180 4.357 -0.177 RESID 21 (K): C 173.400 173.400 175.241 -1.841 RESID 21 (K): CA 53.300 53.300 55.877 -2.576 RESID 21 (K): CB 29.800 29.800 33.969 -4.169 RESID 21 (K): H 8.260 8.260 8.439 -0.179 RESID 22 (K): N 124.000 124.000 126.062 -2.062 RESID 22 (K): HA 4.450 4.450 4.381 0.069 RESID 22 (K): C 171.500 171.500 175.166 -3.666 RESID 22 (K): CA 51.200 51.200 55.336 -4.136 RESID 22 (K): CB 29.500 29.500 32.498 -2.998 RESID 22 (K): H 8.220 8.220 8.358 -0.138 RESID 23 (P): HA 4.290 4.290 4.383 -0.093 RESID 23 (P): CA 60.100 60.100 62.436 -2.336 RESID 23 (P): CB 29.200 29.200 32.277 -3.077 RESID 24 (L): N 122.700 122.700 122.577 0.123 RESID 24 (L): HA 4.160 4.160 4.458 -0.298 RESID 24 (L): C 174.400 174.400 176.652 -2.252 RESID 24 (L): CA 52.400 52.400 54.849 -2.450 RESID 24 (L): CB 39.600 39.600 40.607 -1.007 RESID 24 (L): H 8.270 8.270 8.388 -0.118 RESID 25 (K): N 123.400 123.400 125.714 -2.314 RESID 25 (K): C 171.600 171.600 174.204 -2.604 RESID 25 (K): CA 50.900 50.900 53.795 -2.895 RESID 25 (K): CB 29.800 29.800 31.985 -2.185 RESID 25 (K): H 8.180 8.180 8.352 -0.172 RESID 28 (C): CA 46.000 46.000 59.796 -13.796 RESID 28 (C): CB 31.000 31.000 24.626 6.374 RESID 29 (A): N 123.800 123.800 121.468 2.332 RESID 29 (A): HA 4.150 4.150 4.759 -0.609 RESID 29 (A): C 173.200 173.200 175.203 -2.003 RESID 29 (A): CA 49.700 49.700 51.429 -1.729 RESID 29 (A): CB 17.600 17.600 21.944 -4.344 RESID 29 (A): H 8.050 8.050 7.635 0.415 RESID 30 (S): N 112.800 112.800 115.734 -2.934 RESID 30 (S): HA 4.580 4.580 5.011 -0.431 RESID 30 (S): C 173.300 173.300 174.088 -0.788 RESID 30 (S): CA 52.600 52.600 55.002 -2.402 RESID 30 (S): CB 59.400 59.400 63.364 -3.963 RESID 30 (S): H 8.270 8.270 8.741 -0.471 RESID 31 (P): HA 4.160 4.160 4.199 -0.039 RESID 31 (P): CA 61.800 61.800 65.300 -3.500 RESID 31 (P): CB 29.300 29.300 31.991 -2.691 RESID 32 (E): N 119.100 119.100 118.276 0.824 RESID 32 (E): HA 4.060 4.060 4.115 -0.055 RESID 32 (E): C 177.300 177.300 178.654 -1.354 RESID 32 (E): CA 56.900 56.900 59.890 -2.990 RESID 32 (E): CB 26.000 26.000 28.556 -2.557 RESID 32 (E): H 8.720 8.720 8.851 -0.131 RESID 33 (T): N 110.800 110.800 113.127 -2.327 RESID 33 (T): HA 4.040 4.040 4.071 -0.031 RESID 33 (T): C 176.000 176.000 176.484 -0.484 RESID 33 (T): CA 61.700 61.700 65.578 -3.878 RESID 33 (T): CB 64.100 64.100 68.711 -4.611 RESID 33 (T): H 7.620 7.620 7.688 -0.068 RESID 34 (K): N 127.100 127.100 122.611 4.489 RESID 34 (K): HA 2.920 2.920 3.832 -0.912 RESID 34 (K): C 174.300 174.300 178.774 -4.474 RESID 34 (K): CA 57.300 57.300 59.767 -2.467 RESID 34 (K): CB 30.000 30.000 32.542 -2.542 RESID 34 (K): H 7.740 7.740 8.312 -0.572 RESID 35 (K): N 118.500 118.500 118.496 0.004 RESID 35 (K): HA 3.890 3.890 4.077 -0.187 RESID 35 (K): C 176.500 176.500 178.942 -2.442 RESID 35 (K): CA 56.700 56.700 58.980 -2.280 RESID 35 (K): CB 29.500 29.500 31.986 -2.486 RESID 35 (K): H 7.880 7.880 7.920 -0.040 RESID 36 (A): N 120.100 120.100 122.128 -2.028 RESID 36 (A): HA 4.040 4.040 4.076 -0.036 RESID 36 (A): C 177.600 177.600 179.573 -1.973 RESID 36 (A): CA 52.000 52.000 55.134 -3.134 RESID 36 (A): CB 15.400 15.400 18.311 -2.911 RESID 36 (A): H 7.490 7.490 8.143 -0.653 RESID 37 (R): N 118.500 118.500 119.053 -0.553 RESID 37 (R): HA 3.620 3.620 3.866 -0.246 RESID 37 (R): C 174.100 174.100 177.972 -3.872 RESID 37 (R): CA 56.600 56.600 59.844 -3.244 RESID 37 (R): CB 27.100 27.100 30.046 -2.946 RESID 37 (R): H 7.630 7.630 8.418 -0.788 RESID 38 (D): N 120.200 120.200 119.222 0.978 RESID 38 (D): HA 4.270 4.270 4.345 -0.075 RESID 38 (D): C 175.500 175.500 178.576 -3.076 RESID 38 (D): CA 54.700 54.700 57.171 -2.471 RESID 38 (D): CB 36.200 36.200 40.277 -4.077 RESID 38 (D): H 8.680 8.680 8.074 0.606 RESID 39 (A): N 121.100 121.100 122.327 -1.227 RESID 39 (A): HA 4.010 4.010 4.126 -0.116 RESID 39 (A): C 176.800 176.800 179.683 -2.883 RESID 39 (A): CA 52.100 52.100 55.209 -3.110 RESID 39 (A): CB 15.200 15.200 18.313 -3.113 RESID 39 (A): H 8.040 8.040 8.211 -0.171 RESID 40 (C): N 117.600 117.600 118.057 -0.457 RESID 40 (C): HA 4.180 4.180 4.226 -0.046 RESID 40 (C): C 173.800 173.800 176.731 -2.931 RESID 40 (C): CA 57.900 57.900 62.614 -4.714 RESID 40 (C): CB 36.400 36.400 26.066 10.334 RESID 40 (C): H 7.340 7.340 8.091 -0.751 RESID 41 (I): N 121.500 121.500 121.183 0.317 RESID 41 (I): HA 3.050 3.050 3.828 -0.778 RESID 41 (I): C 176.100 176.100 178.434 -2.334 RESID 41 (I): CA 63.400 63.400 64.756 -1.356 RESID 41 (I): CB 35.300 35.300 37.835 -2.535 RESID 41 (I): H 8.230 8.230 8.321 -0.091 RESID 42 (I): N 119.200 119.200 119.915 -0.715 RESID 42 (I): HA 3.690 3.690 3.645 0.045 RESID 42 (I): C 174.200 174.200 177.769 -3.569 RESID 42 (I): CA 61.300 61.300 64.969 -3.669 RESID 42 (I): CB 35.800 35.800 37.882 -2.082 RESID 42 (I): H 7.770 7.770 8.063 -0.293 RESID 43 (E): N 118.700 118.700 119.593 -0.893 RESID 43 (E): HA 4.050 4.050 4.189 -0.139 RESID 43 (E): C 175.300 175.300 177.804 -2.504 RESID 43 (E): CA 56.300 56.300 58.819 -2.519 RESID 43 (E): CB 28.200 28.200 30.300 -2.100 RESID 43 (E): H 7.600 7.600 7.870 -0.270 RESID 44 (K): N 114.600 114.600 114.792 -0.192 RESID 44 (K): HA 4.450 4.450 4.550 -0.100 RESID 44 (K): C 174.500 174.500 175.836 -1.336 RESID 44 (K): CA 53.800 53.800 56.305 -2.505 RESID 44 (K): CB 32.700 32.700 35.599 -2.899 RESID 44 (K): H 8.860 8.860 8.474 0.386 RESID 45 (G): N 108.700 108.700 108.711 -0.011 RESID 45 (G): C 171.000 171.000 174.715 -3.715 RESID 45 (G): CA 41.300 41.300 44.483 -3.183 RESID 45 (G): H 7.690 7.690 7.641 0.049 RESID 46 (E): N 120.800 120.800 122.514 -1.714 RESID 46 (E): HA 3.440 3.440 3.843 -0.403 RESID 46 (E): C 175.800 175.800 178.047 -2.247 RESID 46 (E): CA 58.300 58.300 59.702 -1.402 RESID 46 (E): CB 27.100 27.100 29.589 -2.489 RESID 46 (E): H 8.900 8.900 8.856 0.044 RESID 47 (E): N 118.700 118.700 117.070 1.630 RESID 47 (E): HA 3.940 3.940 4.009 -0.069 RESID 47 (E): C 174.300 174.300 177.458 -3.158 RESID 47 (E): CA 55.900 55.900 57.639 -1.739 RESID 47 (E): CB 25.500 25.500 28.623 -3.123 RESID 47 (E): H 9.530 9.530 8.664 0.866 RESID 48 (H): N 117.500 117.500 114.578 2.922 RESID 48 (H): HA 4.870 4.870 4.830 0.040 RESID 48 (H): C 173.300 173.300 175.249 -1.949 RESID 48 (H): CA 53.100 53.100 55.758 -2.658 RESID 48 (H): CB 28.900 28.900 30.934 -2.034 RESID 48 (H): H 7.500 7.500 7.549 -0.049 RESID 49 (C): N 116.100 116.100 119.514 -3.414 RESID 49 (C): HA 5.050 5.050 4.816 0.234 RESID 49 (C): C 173.700 173.700 175.535 -1.835 RESID 49 (C): CA 51.700 51.700 57.731 -6.031 RESID 49 (C): CB 39.500 39.500 27.594 11.906 RESID 49 (C): H 7.460 7.460 7.645 -0.185 RESID 50 (G): N 112.900 112.900 109.836 3.064 RESID 50 (G): C 172.500 172.500 175.220 -2.720 RESID 50 (G): CA 45.300 45.300 47.395 -2.095 RESID 50 (G): H 9.150 9.150 8.591 0.559 RESID 51 (H): C 175.400 175.400 177.020 -1.620 RESID 51 (H): CA 56.400 56.400 57.892 -1.492 RESID 51 (H): CB 26.000 26.000 29.754 -3.754 RESID 52 (L): N 122.000 122.000 121.988 0.012 RESID 52 (L): HA 4.110 4.110 4.140 -0.030 RESID 52 (L): C 177.700 177.700 178.265 -0.565 RESID 52 (L): CA 53.800 53.800 57.198 -3.398 RESID 52 (L): CB 39.500 39.500 41.197 -1.697 RESID 52 (L): H 6.810 6.810 7.763 -0.953 RESID 53 (I): N 124.200 124.200 120.146 4.054 RESID 53 (I): HA 3.430 3.430 3.594 -0.164 RESID 53 (I): C 176.100 176.100 178.197 -2.097 RESID 53 (I): CA 63.200 63.200 65.974 -2.774 RESID 53 (I): CB 35.900 35.900 37.831 -1.931 RESID 53 (I): H 8.170 8.170 8.354 -0.184 RESID 54 (E): N 120.600 120.600 120.414 0.186 RESID 54 (E): HA 4.030 4.030 3.874 0.156 RESID 54 (E): C 175.400 175.400 178.355 -2.955 RESID 54 (E): CA 56.100 56.100 59.935 -3.835 RESID 54 (E): CB 26.000 26.000 29.666 -3.666 RESID 54 (E): H 8.380 8.380 8.060 0.320 RESID 55 (A): N 120.800 120.800 121.694 -0.894 RESID 55 (A): HA 4.120 4.120 3.999 0.121 RESID 55 (A): C 177.900 177.900 179.315 -1.415 RESID 55 (A): CA 52.200 52.200 55.340 -3.140 RESID 55 (A): CB 15.100 15.100 18.101 -3.001 RESID 55 (A): H 7.880 7.880 7.970 -0.090 RESID 56 (H): N 117.400 117.400 119.036 -1.636 RESID 56 (H): HA 4.300 4.300 4.266 0.034 RESID 56 (H): C 173.500 173.500 177.448 -3.948 RESID 56 (H): CA 57.000 57.000 59.723 -2.723 RESID 56 (H): CB 28.300 28.300 30.345 -2.045 RESID 56 (H): H 7.640 7.640 8.382 -0.742 RESID 57 (K): N 119.200 119.200 118.995 0.205 RESID 57 (K): HA 3.600 3.600 3.957 -0.357 RESID 57 (K): C 176.200 176.200 178.856 -2.656 RESID 57 (K): CA 57.600 57.600 59.572 -1.972 RESID 57 (K): CB 29.500 29.500 32.247 -2.747 RESID 57 (K): H 7.620 7.620 8.295 -0.675 RESID 58 (E): N 118.400 118.400 120.402 -2.002 RESID 58 (E): HA 3.970 3.970 4.023 -0.053 RESID 58 (E): C 176.200 176.200 178.953 -2.753 RESID 58 (E): CA 56.200 56.200 58.998 -2.798 RESID 58 (E): CB 26.300 26.300 29.272 -2.972 RESID 58 (E): H 8.490 8.490 8.609 -0.119 RESID 59 (S): N 116.100 116.100 115.990 0.110 RESID 59 (S): HA 4.150 4.150 4.139 0.011 RESID 59 (S): CA 58.400 58.400 61.582 -3.182 RESID 59 (S): CB 60.300 60.300 63.138 -2.838 RESID 59 (S): H 7.790 7.790 8.071 -0.281 RESID 60 (M): N 117.500 117.500 120.922 -3.422 RESID 60 (M): HA 4.170 4.170 3.804 0.366 RESID 60 (M): C 176.400 176.400 177.692 -1.292 RESID 60 (M): CA 54.400 54.400 57.151 -2.751 RESID 60 (M): CB 29.100 29.100 31.922 -2.822 RESID 60 (M): H 7.880 7.880 8.088 -0.208 RESID 61 (R): N 121.300 121.300 119.616 1.684 RESID 61 (R): HA 4.170 4.170 3.913 0.257 RESID 61 (R): C 177.500 177.500 178.383 -0.883 RESID 61 (R): CA 56.100 56.100 58.872 -2.772 RESID 61 (R): CB 27.500 27.500 30.073 -2.573 RESID 61 (R): H 8.290 8.290 8.177 0.113 RESID 62 (A): N 123.200 123.200 121.537 1.663 RESID 62 (A): HA 4.070 4.070 4.109 -0.039 RESID 62 (A): C 176.400 176.400 179.510 -3.110 RESID 62 (A): CA 51.500 51.500 54.164 -2.664 RESID 62 (A): CB 15.100 15.100 18.361 -3.261 RESID 62 (A): H 7.950 7.950 7.591 0.359 RESID 63 (L): N 117.500 117.500 115.581 1.919 RESID 63 (L): HA 4.200 4.200 4.150 0.050 RESID 63 (L): C 174.400 174.400 177.825 -3.425 RESID 63 (L): CA 52.900 52.900 55.092 -2.192 RESID 63 (L): CB 39.800 39.800 41.942 -2.142 RESID 63 (L): H 7.450 7.450 7.366 0.084 RESID 64 (G): N 106.300 106.300 105.437 0.863 RESID 64 (G): C 171.400 171.400 175.271 -3.871 RESID 64 (G): CA 42.100 42.100 45.846 -3.746 RESID 64 (G): H 7.780 7.780 7.613 0.167 RESID 65 (F): N 119.800 119.800 117.329 2.471 RESID 65 (F): HA 4.470 4.470 4.854 -0.384 RESID 65 (F): C 172.300 172.300 175.856 -3.556 RESID 65 (F): CA 54.900 54.900 56.470 -1.570 RESID 65 (F): CB 36.900 36.900 38.791 -1.891 RESID 65 (F): H 7.840 7.840 7.708 0.132 RESID 66 (K): N 124.000 124.000 121.197 2.803 RESID 66 (K): HA 4.260 4.260 4.355 -0.095 RESID 66 (K): C 172.200 172.200 175.746 -3.546 RESID 66 (K): CA 53.200 53.200 57.044 -3.844 RESID 66 (K): CB 29.300 29.300 33.473 -4.173 RESID 66 (K): H 8.370 8.370 8.055 0.315 N HA C CA CB H RESID 5 (M): 1.577 ----- -2.989 -2.718 -3.617 -0.185 RESID 6 (P): ----- -0.165 ----- -3.029 -2.854 ----- RESID 7 (G): -1.240 ----- -3.765 -2.754 ----- -0.275 RESID 8 (L): -1.011 -0.318 -1.439 -2.313 -0.132 -0.273 RESID 9 (V): 3.784 -0.558 -1.629 -1.516 -4.812 0.634 RESID 10 (D): -3.368 -0.589 -2.164 -2.812 -2.851 -0.342 RESID 11 (S): -0.471 -0.326 -2.555 -2.326 -2.985 -0.394 RESID 12 (N): -0.434 -0.715 -3.928 4.240 -2.592 0.389 RESID 13 (P): ----- -0.223 ----- -2.327 -2.990 ----- RESID 14 (A): -0.561 0.032 -4.538 -3.431 -3.722 -0.019 RESID 16 (P): ----- -0.296 ----- -2.508 -3.214 ----- RESID 17 (E): 2.089 -0.240 -2.415 -2.426 -3.161 -0.096 RESID 18 (S): -1.467 -0.310 -2.291 -2.475 -2.656 0.005 RESID 19 (Q): -0.349 -0.292 -1.830 -2.846 -3.301 -0.390 RESID 20 (E): 1.018 -0.335 -2.215 -2.045 -3.517 0.123 RESID 21 (K): 1.109 -0.177 -1.841 -2.576 -4.169 -0.179 RESID 22 (K): -2.062 0.069 -3.666 -4.136 -2.998 -0.138 RESID 23 (P): ----- -0.093 ----- -2.336 -3.077 ----- RESID 24 (L): 0.123 -0.298 -2.252 -2.450 -1.007 -0.118 RESID 25 (K): -2.314 ----- -2.604 -2.895 -2.185 -0.172 RESID 28 (C): ----- ----- ----- -13.796 6.374 ----- RESID 29 (A): 2.332 -0.609 -2.003 -1.729 -4.344 0.415 RESID 30 (S): -2.934 -0.431 -0.788 -2.402 -3.963 -0.471 RESID 31 (P): ----- -0.039 ----- -3.500 -2.691 ----- RESID 32 (E): 0.824 -0.055 -1.354 -2.990 -2.557 -0.131 RESID 33 (T): -2.327 -0.031 -0.484 -3.878 -4.611 -0.068 RESID 34 (K): 4.489 -0.912 -4.474 -2.467 -2.542 -0.572 RESID 35 (K): 0.004 -0.187 -2.442 -2.280 -2.486 -0.040 RESID 36 (A): -2.028 -0.036 -1.973 -3.134 -2.911 -0.653 RESID 37 (R): -0.553 -0.246 -3.872 -3.244 -2.946 -0.788 RESID 38 (D): 0.978 -0.075 -3.076 -2.471 -4.077 0.606 RESID 39 (A): -1.227 -0.116 -2.883 -3.110 -3.113 -0.171 RESID 40 (C): -0.457 -0.046 -2.931 -4.714 10.334 -0.751 RESID 41 (I): 0.317 -0.778 -2.334 -1.356 -2.535 -0.091 RESID 42 (I): -0.715 0.045 -3.569 -3.669 -2.082 -0.293 RESID 43 (E): -0.893 -0.139 -2.504 -2.519 -2.100 -0.270 RESID 44 (K): -0.192 -0.100 -1.336 -2.505 -2.899 0.386 RESID 45 (G): -0.011 ----- -3.715 -3.183 ----- 0.049 RESID 46 (E): -1.714 -0.403 -2.247 -1.402 -2.489 0.044 RESID 47 (E): 1.630 -0.069 -3.158 -1.739 -3.123 0.866 RESID 48 (H): 2.922 0.040 -1.949 -2.658 -2.034 -0.049 RESID 49 (C): -3.414 0.234 -1.835 -6.031 11.906 -0.185 RESID 50 (G): 3.064 ----- -2.720 -2.095 ----- 0.559 RESID 51 (H): ----- ----- -1.620 -1.492 -3.754 ----- RESID 52 (L): 0.012 -0.030 -0.565 -3.398 -1.697 -0.953 RESID 53 (I): 4.054 -0.164 -2.097 -2.774 -1.931 -0.184 RESID 54 (E): 0.186 0.156 -2.955 -3.835 -3.666 0.320 RESID 55 (A): -0.894 0.121 -1.415 -3.140 -3.001 -0.090 RESID 56 (H): -1.636 0.034 -3.948 -2.723 -2.045 -0.742 RESID 57 (K): 0.205 -0.357 -2.656 -1.972 -2.747 -0.675 RESID 58 (E): -2.002 -0.053 -2.753 -2.798 -2.972 -0.119 RESID 59 (S): 0.110 0.011 ----- -3.182 -2.838 -0.281 RESID 60 (M): -3.422 0.366 -1.292 -2.751 -2.822 -0.208 RESID 61 (R): 1.684 0.257 -0.883 -2.772 -2.573 0.113 RESID 62 (A): 1.663 -0.039 -3.110 -2.664 -3.261 0.359 RESID 63 (L): 1.919 0.050 -3.425 -2.192 -2.142 0.084 RESID 64 (G): 0.863 ----- -3.871 -3.746 ----- 0.167 RESID 65 (F): 2.471 -0.384 -3.556 -1.570 -1.891 0.132 RESID 66 (K): 2.803 -0.095 -3.546 -3.844 -4.173 0.315 DATA CS_STAT_INFO N RMS: 1.950 ppm Count: 53 Average Difference: -0.139 +/- 1.964 ppm DATA CS_STAT_INFO HA RMS: 0.322 ppm Count: 60 Average Difference: 0.115 +/- 0.303 ppm DATA CS_STAT_INFO C RMS: 2.724 ppm Count: 53 Average Difference: 2.541 +/- 0.991 ppm DATA CS_STAT_INFO CA RMS: 3.412 ppm Count: 60 Average Difference: 2.854 +/- 1.886 ppm DATA CS_STAT_INFO CB RMS: 3.708 ppm Count: 56 Average Difference: 2.225 +/- 2.993 ppm DATA CS_STAT_INFO HN RMS: 0.389 ppm Count: 53 Average Difference: 0.096 +/- 0.381 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 4 (T): N 117.400 117.400 120.517 -3.117 RESID 4 (T): HA 4.130 4.130 4.471 -0.341 RESID 4 (T): C 170.800 170.800 172.906 -2.106 RESID 4 (T): CA 58.800 58.800 61.528 -2.728 RESID 4 (T): CB 67.000 67.000 70.231 -3.231 RESID 4 (T): H 7.980 7.980 7.907 0.073 RESID 5 (M): N 124.400 124.400 123.481 0.919 RESID 5 (M): C 171.200 171.200 174.565 -3.365 RESID 5 (M): CA 50.400 50.400 53.425 -3.025 RESID 5 (M): CB 29.600 29.600 32.850 -3.250 RESID 5 (M): H 8.250 8.250 8.336 -0.086 RESID 6 (P): HA 4.280 4.280 4.522 -0.242 RESID 6 (P): CA 60.500 60.500 62.605 -2.105 RESID 6 (P): CB 29.200 29.200 32.525 -3.325 RESID 7 (G): N 109.000 109.000 108.595 0.405 RESID 7 (G): C 171.200 171.200 175.701 -4.501 RESID 7 (G): CA 42.400 42.400 46.057 -3.657 RESID 7 (G): H 8.360 8.360 8.693 -0.333 RESID 8 (L): N 121.700 121.700 121.197 0.503 RESID 8 (L): HA 4.260 4.260 4.603 -0.343 RESID 8 (L): C 174.600 174.600 175.924 -1.324 RESID 8 (L): CA 52.300 52.300 54.962 -2.662 RESID 8 (L): CB 39.400 39.400 41.514 -2.114 RESID 8 (L): H 7.920 7.920 7.682 0.238 RESID 9 (V): N 120.900 120.900 115.982 4.918 RESID 9 (V): HA 3.980 3.980 4.438 -0.458 RESID 9 (V): C 172.900 172.900 174.581 -1.681 RESID 9 (V): CA 59.400 59.400 60.765 -1.365 RESID 9 (V): CB 30.000 30.000 33.550 -3.550 RESID 9 (V): H 8.050 8.050 7.233 0.817 RESID 10 (D): N 124.300 124.300 124.508 -0.208 RESID 10 (D): HA 4.470 4.470 4.800 -0.330 RESID 10 (D): C 173.100 173.100 175.417 -2.317 RESID 10 (D): CA 51.500 51.500 53.982 -2.482 RESID 10 (D): CB 38.300 38.300 41.900 -3.600 RESID 10 (D): H 8.300 8.300 8.456 -0.156 RESID 11 (S): N 116.400 116.400 116.803 -0.403 RESID 11 (S): HA 4.290 4.290 4.115 0.175 RESID 11 (S): C 171.200 171.200 173.445 -2.245 RESID 11 (S): CA 55.500 55.500 58.629 -3.129 RESID 11 (S): CB 60.900 60.900 63.780 -2.880 RESID 11 (S): H 8.130 8.130 8.514 -0.384 RESID 12 (N): N 121.600 121.600 121.971 -0.371 RESID 12 (N): HA 4.230 4.230 4.892 -0.662 RESID 12 (N): C 170.000 170.000 173.995 -3.995 RESID 12 (N): CA 56.500 56.500 52.008 4.492 RESID 12 (N): CB 36.000 36.000 39.181 -3.181 RESID 12 (N): H 8.360 8.360 8.462 -0.102 RESID 13 (P): HA 4.290 4.290 4.369 -0.079 RESID 13 (P): CA 60.300 60.300 63.200 -2.900 RESID 13 (P): CB 29.200 29.200 32.071 -2.871 RESID 14 (A): N 125.700 125.700 120.590 5.110 RESID 14 (A): HA 4.410 4.410 4.111 0.299 RESID 14 (A): C 172.200 172.200 175.820 -3.620 RESID 14 (A): CA 47.500 47.500 51.885 -4.385 RESID 14 (A): CB 15.100 15.100 17.514 -2.414 RESID 14 (A): H 8.260 8.260 8.353 -0.093 RESID 16 (P): HA 4.280 4.280 4.505 -0.225 RESID 16 (P): CA 60.500 60.500 63.413 -2.913 RESID 16 (P): CB 29.200 29.200 32.110 -2.910 RESID 17 (E): N 120.600 120.600 121.836 -1.236 RESID 17 (E): HA 4.120 4.120 4.547 -0.427 RESID 17 (E): C 173.900 173.900 174.711 -0.811 RESID 17 (E): CA 54.100 54.100 55.045 -0.945 RESID 17 (E): CB 27.100 27.100 31.100 -4.000 RESID 17 (E): H 8.550 8.550 8.456 0.094 RESID 18 (S): N 116.400 116.400 115.418 0.982 RESID 18 (S): HA 4.310 4.310 4.399 -0.089 RESID 18 (S): C 171.900 171.900 173.948 -2.048 RESID 18 (S): CA 55.600 55.600 58.079 -2.479 RESID 18 (S): CB 60.800 60.800 63.892 -3.092 RESID 18 (S): H 8.240 8.240 8.342 -0.102 RESID 19 (Q): N 122.300 122.300 121.019 1.281 RESID 19 (Q): HA 4.200 4.200 4.590 -0.390 RESID 19 (Q): C 173.100 173.100 174.814 -1.714 RESID 19 (Q): CA 53.000 53.000 55.173 -2.173 RESID 19 (Q): CB 26.500 26.500 30.467 -3.967 RESID 19 (Q): H 8.310 8.310 8.377 -0.067 RESID 20 (E): N 121.600 121.600 121.445 0.155 RESID 20 (E): HA 4.290 4.290 4.475 -0.185 RESID 20 (E): C 173.500 173.500 175.537 -2.037 RESID 20 (E): CA 53.900 53.900 56.439 -2.539 RESID 20 (E): CB 27.400 27.400 30.855 -3.455 RESID 20 (E): H 8.240 8.240 8.444 -0.204 RESID 21 (K): N 122.900 122.900 122.708 0.192 RESID 21 (K): HA 4.180 4.180 4.526 -0.346 RESID 21 (K): C 173.400 173.400 176.154 -2.754 RESID 21 (K): CA 53.300 53.300 55.972 -2.672 RESID 21 (K): CB 29.800 29.800 33.391 -3.591 RESID 21 (K): H 8.260 8.260 8.415 -0.155 RESID 22 (K): N 124.000 124.000 122.971 1.029 RESID 22 (K): HA 4.450 4.450 4.741 -0.291 RESID 22 (K): C 171.500 171.500 174.838 -3.338 RESID 22 (K): CA 51.200 51.200 54.507 -3.307 RESID 22 (K): CB 29.500 29.500 31.797 -2.297 RESID 22 (K): H 8.220 8.220 8.451 -0.231 RESID 23 (P): HA 4.290 4.290 4.542 -0.252 RESID 23 (P): CA 60.100 60.100 63.038 -2.938 RESID 23 (P): CB 29.200 29.200 32.187 -2.987 RESID 24 (L): N 122.700 122.700 119.105 3.595 RESID 24 (L): HA 4.160 4.160 4.747 -0.587 RESID 24 (L): C 174.400 174.400 176.154 -1.754 RESID 24 (L): CA 52.400 52.400 54.282 -1.882 RESID 24 (L): CB 39.600 39.600 43.000 -3.400 RESID 24 (L): H 8.270 8.270 8.150 0.120 RESID 25 (K): N 123.400 123.400 122.524 0.876 RESID 25 (K): C 171.600 171.600 174.695 -3.095 RESID 25 (K): CA 50.900 50.900 53.961 -3.061 RESID 25 (K): CB 29.800 29.800 32.889 -3.089 RESID 25 (K): H 8.180 8.180 8.494 -0.314 RESID 28 (C): CA 46.000 46.000 59.313 -13.313 RESID 28 (C): CB 31.000 31.000 28.850 2.150 RESID 29 (A): N 123.800 123.800 128.459 -4.659 RESID 29 (A): HA 4.150 4.150 4.595 -0.445 RESID 29 (A): C 173.200 173.200 175.788 -2.588 RESID 29 (A): CA 49.700 49.700 52.276 -2.576 RESID 29 (A): CB 17.600 17.600 21.166 -3.567 RESID 29 (A): H 8.050 8.050 8.173 -0.123 RESID 30 (S): N 112.800 112.800 113.026 -0.226 RESID 30 (S): HA 4.580 4.580 4.864 -0.284 RESID 30 (S): C 173.300 173.300 173.916 -0.616 RESID 30 (S): CA 52.600 52.600 56.533 -3.933 RESID 30 (S): CB 59.400 59.400 62.766 -3.366 RESID 30 (S): H 8.270 8.270 8.433 -0.163 RESID 31 (P): HA 4.160 4.160 4.277 -0.117 RESID 31 (P): CA 61.800 61.800 64.878 -3.078 RESID 31 (P): CB 29.300 29.300 31.909 -2.609 RESID 32 (E): N 119.100 119.100 117.875 1.225 RESID 32 (E): HA 4.060 4.060 4.063 -0.003 RESID 32 (E): C 177.300 177.300 178.660 -1.360 RESID 32 (E): CA 56.900 56.900 59.735 -2.835 RESID 32 (E): CB 26.000 26.000 28.627 -2.627 RESID 32 (E): H 8.720 8.720 8.990 -0.270 RESID 33 (T): N 110.800 110.800 112.915 -2.115 RESID 33 (T): HA 4.040 4.040 4.088 -0.048 RESID 33 (T): C 176.000 176.000 176.495 -0.495 RESID 33 (T): CA 61.700 61.700 65.829 -4.129 RESID 33 (T): CB 64.100 64.100 68.797 -4.697 RESID 33 (T): H 7.620 7.620 7.920 -0.300 RESID 34 (K): N 127.100 127.100 122.863 4.237 RESID 34 (K): HA 2.920 2.920 3.866 -0.946 RESID 34 (K): C 174.300 174.300 178.563 -4.263 RESID 34 (K): CA 57.300 57.300 59.671 -2.371 RESID 34 (K): CB 30.000 30.000 32.474 -2.474 RESID 34 (K): H 7.740 7.740 7.593 0.147 RESID 35 (K): N 118.500 118.500 118.612 -0.112 RESID 35 (K): HA 3.890 3.890 4.059 -0.169 RESID 35 (K): C 176.500 176.500 178.979 -2.479 RESID 35 (K): CA 56.700 56.700 59.142 -2.442 RESID 35 (K): CB 29.500 29.500 31.997 -2.497 RESID 35 (K): H 7.880 7.880 8.329 -0.449 RESID 36 (A): N 120.100 120.100 121.783 -1.683 RESID 36 (A): HA 4.040 4.040 3.996 0.044 RESID 36 (A): C 177.600 177.600 179.061 -1.461 RESID 36 (A): CA 52.000 52.000 55.124 -3.124 RESID 36 (A): CB 15.400 15.400 18.499 -3.099 RESID 36 (A): H 7.490 7.490 8.163 -0.673 RESID 37 (R): N 118.500 118.500 119.574 -1.074 RESID 37 (R): HA 3.620 3.620 3.896 -0.276 RESID 37 (R): C 174.100 174.100 177.857 -3.757 RESID 37 (R): CA 56.600 56.600 59.854 -3.254 RESID 37 (R): CB 27.100 27.100 30.106 -3.006 RESID 37 (R): H 7.630 7.630 8.330 -0.700 RESID 38 (D): N 120.200 120.200 119.314 0.886 RESID 38 (D): HA 4.270 4.270 4.334 -0.064 RESID 38 (D): C 175.500 175.500 178.521 -3.021 RESID 38 (D): CA 54.700 54.700 57.402 -2.702 RESID 38 (D): CB 36.200 36.200 40.472 -4.272 RESID 38 (D): H 8.680 8.680 8.215 0.465 RESID 39 (A): N 121.100 121.100 122.444 -1.344 RESID 39 (A): HA 4.010 4.010 4.094 -0.084 RESID 39 (A): C 176.800 176.800 179.454 -2.654 RESID 39 (A): CA 52.100 52.100 55.321 -3.220 RESID 39 (A): CB 15.200 15.200 18.240 -3.040 RESID 39 (A): H 8.040 8.040 8.277 -0.237 RESID 40 (C): N 117.600 117.600 118.168 -0.568 RESID 40 (C): HA 4.180 4.180 4.147 0.033 RESID 40 (C): C 173.800 173.800 177.004 -3.204 RESID 40 (C): CA 57.900 57.900 62.786 -4.886 RESID 40 (C): CB 36.400 36.400 25.919 10.482 RESID 40 (C): H 7.340 7.340 7.969 -0.629 RESID 41 (I): N 121.500 121.500 121.085 0.415 RESID 41 (I): HA 3.050 3.050 3.839 -0.789 RESID 41 (I): C 176.100 176.100 178.423 -2.323 RESID 41 (I): CA 63.400 63.400 64.551 -1.151 RESID 41 (I): CB 35.300 35.300 37.577 -2.277 RESID 41 (I): H 8.230 8.230 8.551 -0.321 RESID 42 (I): N 119.200 119.200 120.003 -0.803 RESID 42 (I): HA 3.690 3.690 3.720 -0.030 RESID 42 (I): C 174.200 174.200 177.949 -3.749 RESID 42 (I): CA 61.300 61.300 64.246 -2.946 RESID 42 (I): CB 35.800 35.800 36.978 -1.179 RESID 42 (I): H 7.770 7.770 8.009 -0.239 RESID 43 (E): N 118.700 118.700 119.267 -0.567 RESID 43 (E): HA 4.050 4.050 4.143 -0.093 RESID 43 (E): C 175.300 175.300 178.172 -2.872 RESID 43 (E): CA 56.300 56.300 58.942 -2.642 RESID 43 (E): CB 28.200 28.200 30.276 -2.076 RESID 43 (E): H 7.600 7.600 8.290 -0.690 RESID 44 (K): N 114.600 114.600 115.809 -1.209 RESID 44 (K): HA 4.450 4.450 4.526 -0.076 RESID 44 (K): C 174.500 174.500 177.093 -2.593 RESID 44 (K): CA 53.800 53.800 56.284 -2.484 RESID 44 (K): CB 32.700 32.700 34.859 -2.159 RESID 44 (K): H 8.860 8.860 8.165 0.695 RESID 45 (G): N 108.700 108.700 108.968 -0.268 RESID 45 (G): C 171.000 171.000 175.052 -4.052 RESID 45 (G): CA 41.300 41.300 44.452 -3.152 RESID 45 (G): H 7.690 7.690 8.009 -0.319 RESID 46 (E): N 120.800 120.800 122.466 -1.666 RESID 46 (E): HA 3.440 3.440 3.769 -0.329 RESID 46 (E): C 175.800 175.800 178.432 -2.632 RESID 46 (E): CA 58.300 58.300 59.844 -1.544 RESID 46 (E): CB 27.100 27.100 29.535 -2.435 RESID 46 (E): H 8.900 8.900 8.933 -0.033 RESID 47 (E): N 118.700 118.700 119.208 -0.508 RESID 47 (E): HA 3.940 3.940 3.990 -0.050 RESID 47 (E): C 174.300 174.300 177.974 -3.674 RESID 47 (E): CA 55.900 55.900 58.620 -2.720 RESID 47 (E): CB 25.500 25.500 28.537 -3.037 RESID 47 (E): H 9.530 9.530 8.723 0.807 RESID 48 (H): N 117.500 117.500 115.914 1.586 RESID 48 (H): HA 4.870 4.870 4.755 0.115 RESID 48 (H): C 173.300 173.300 175.903 -2.603 RESID 48 (H): CA 53.100 53.100 57.298 -4.198 RESID 48 (H): CB 28.900 28.900 30.933 -2.033 RESID 48 (H): H 7.500 7.500 7.907 -0.407 RESID 49 (C): N 116.100 116.100 119.376 -3.276 RESID 49 (C): HA 5.050 5.050 4.815 0.235 RESID 49 (C): C 173.700 173.700 175.458 -1.758 RESID 49 (C): CA 51.700 51.700 57.560 -5.860 RESID 49 (C): CB 39.500 39.500 26.403 13.097 RESID 49 (C): H 7.460 7.460 7.604 -0.144 RESID 50 (G): N 112.900 112.900 109.779 3.121 RESID 50 (G): C 172.500 172.500 175.639 -3.139 RESID 50 (G): CA 45.300 45.300 47.460 -2.160 RESID 50 (G): H 9.150 9.150 8.676 0.474 RESID 51 (H): C 175.400 175.400 177.544 -2.144 RESID 51 (H): CA 56.400 56.400 58.714 -2.314 RESID 51 (H): CB 26.000 26.000 29.683 -3.683 RESID 52 (L): N 122.000 122.000 121.621 0.379 RESID 52 (L): HA 4.110 4.110 4.121 -0.011 RESID 52 (L): C 177.700 177.700 178.656 -0.956 RESID 52 (L): CA 53.800 53.800 57.434 -3.634 RESID 52 (L): CB 39.500 39.500 41.187 -1.687 RESID 52 (L): H 6.810 6.810 7.636 -0.826 RESID 53 (I): N 124.200 124.200 119.986 4.214 RESID 53 (I): HA 3.430 3.430 3.603 -0.173 RESID 53 (I): C 176.100 176.100 178.252 -2.152 RESID 53 (I): CA 63.200 63.200 66.123 -2.923 RESID 53 (I): CB 35.900 35.900 37.837 -1.937 RESID 53 (I): H 8.170 8.170 8.597 -0.427 RESID 54 (E): N 120.600 120.600 120.172 0.428 RESID 54 (E): HA 4.030 4.030 3.965 0.065 RESID 54 (E): C 175.400 175.400 178.752 -3.352 RESID 54 (E): CA 56.100 56.100 59.884 -3.784 RESID 54 (E): CB 26.000 26.000 29.688 -3.688 RESID 54 (E): H 8.380 8.380 8.146 0.234 RESID 55 (A): N 120.800 120.800 122.052 -1.252 RESID 55 (A): HA 4.120 4.120 4.102 0.018 RESID 55 (A): C 177.900 177.900 179.283 -1.383 RESID 55 (A): CA 52.200 52.200 54.932 -2.732 RESID 55 (A): CB 15.100 15.100 18.289 -3.189 RESID 55 (A): H 7.880 7.880 8.123 -0.243 RESID 56 (H): N 117.400 117.400 119.400 -2.000 RESID 56 (H): HA 4.300 4.300 4.277 0.023 RESID 56 (H): C 173.500 173.500 177.397 -3.897 RESID 56 (H): CA 57.000 57.000 59.977 -2.977 RESID 56 (H): CB 28.300 28.300 30.289 -1.989 RESID 56 (H): H 7.640 7.640 8.553 -0.913 RESID 57 (K): N 119.200 119.200 118.982 0.218 RESID 57 (K): HA 3.600 3.600 3.920 -0.320 RESID 57 (K): C 176.200 176.200 178.965 -2.765 RESID 57 (K): CA 57.600 57.600 59.729 -2.129 RESID 57 (K): CB 29.500 29.500 32.091 -2.591 RESID 57 (K): H 7.620 7.620 8.316 -0.696 RESID 58 (E): N 118.400 118.400 120.148 -1.748 RESID 58 (E): HA 3.970 3.970 4.041 -0.071 RESID 58 (E): C 176.200 176.200 178.907 -2.707 RESID 58 (E): CA 56.200 56.200 59.173 -2.973 RESID 58 (E): CB 26.300 26.300 29.340 -3.040 RESID 58 (E): H 8.490 8.490 8.325 0.165 RESID 59 (S): N 116.100 116.100 115.788 0.312 RESID 59 (S): HA 4.150 4.150 4.161 -0.011 RESID 59 (S): CA 58.400 58.400 61.513 -3.113 RESID 59 (S): CB 60.300 60.300 63.214 -2.914 RESID 59 (S): H 7.790 7.790 8.106 -0.316 RESID 60 (M): N 117.500 117.500 120.399 -2.899 RESID 60 (M): HA 4.170 4.170 4.109 0.061 RESID 60 (M): C 176.400 176.400 177.815 -1.415 RESID 60 (M): CA 54.400 54.400 57.313 -2.913 RESID 60 (M): CB 29.100 29.100 31.981 -2.881 RESID 60 (M): H 7.880 7.880 8.243 -0.363 RESID 61 (R): N 121.300 121.300 120.299 1.001 RESID 61 (R): HA 4.170 4.170 3.953 0.217 RESID 61 (R): C 177.500 177.500 178.256 -0.756 RESID 61 (R): CA 56.100 56.100 59.133 -3.033 RESID 61 (R): CB 27.500 27.500 30.010 -2.510 RESID 61 (R): H 8.290 8.290 8.183 0.107 RESID 62 (A): N 123.200 123.200 120.831 2.369 RESID 62 (A): HA 4.070 4.070 4.120 -0.050 RESID 62 (A): C 176.400 176.400 179.161 -2.761 RESID 62 (A): CA 51.500 51.500 54.071 -2.571 RESID 62 (A): CB 15.100 15.100 18.203 -3.103 RESID 62 (A): H 7.950 7.950 7.777 0.173 RESID 63 (L): N 117.500 117.500 116.327 1.173 RESID 63 (L): HA 4.200 4.200 3.977 0.223 RESID 63 (L): C 174.400 174.400 177.599 -3.199 RESID 63 (L): CA 52.900 52.900 55.049 -2.149 RESID 63 (L): CB 39.800 39.800 41.163 -1.363 RESID 63 (L): H 7.450 7.450 7.338 0.112 RESID 64 (G): N 106.300 106.300 106.931 -0.631 RESID 64 (G): C 171.400 171.400 175.066 -3.666 RESID 64 (G): CA 42.100 42.100 45.318 -3.218 RESID 64 (G): H 7.780 7.780 7.450 0.330 RESID 65 (F): N 119.800 119.800 116.106 3.694 RESID 65 (F): HA 4.470 4.470 4.861 -0.391 RESID 65 (F): C 172.300 172.300 175.061 -2.761 RESID 65 (F): CA 54.900 54.900 54.700 0.200 RESID 65 (F): CB 36.900 36.900 38.252 -1.352 RESID 65 (F): H 7.840 7.840 7.223 0.617 RESID 66 (K): N 124.000 124.000 121.324 2.676 RESID 66 (K): HA 4.260 4.260 4.459 -0.199 RESID 66 (K): C 172.200 172.200 175.448 -3.248 RESID 66 (K): CA 53.200 53.200 56.956 -3.756 RESID 66 (K): CB 29.300 29.300 33.567 -4.267 RESID 66 (K): H 8.370 8.370 8.287 0.083 N HA C CA CB H RESID 5 (M): 0.919 ----- -3.365 -3.025 -3.250 -0.086 RESID 6 (P): ----- -0.242 ----- -2.105 -3.325 ----- RESID 7 (G): 0.405 ----- -4.501 -3.657 ----- -0.333 RESID 8 (L): 0.503 -0.343 -1.324 -2.662 -2.114 0.238 RESID 9 (V): 4.918 -0.458 -1.681 -1.365 -3.550 0.817 RESID 10 (D): -0.208 -0.330 -2.317 -2.482 -3.600 -0.156 RESID 11 (S): -0.403 0.175 -2.245 -3.129 -2.880 -0.384 RESID 12 (N): -0.371 -0.662 -3.995 4.492 -3.181 -0.102 RESID 13 (P): ----- -0.079 ----- -2.900 -2.871 ----- RESID 14 (A): 5.110 0.299 -3.620 -4.385 -2.414 -0.093 RESID 16 (P): ----- -0.225 ----- -2.913 -2.910 ----- RESID 17 (E): -1.236 -0.427 -0.811 -0.945 -4.000 0.094 RESID 18 (S): 0.982 -0.089 -2.048 -2.479 -3.092 -0.102 RESID 19 (Q): 1.281 -0.390 -1.714 -2.173 -3.967 -0.067 RESID 20 (E): 0.155 -0.185 -2.037 -2.539 -3.455 -0.204 RESID 21 (K): 0.192 -0.346 -2.754 -2.672 -3.591 -0.155 RESID 22 (K): 1.029 -0.291 -3.338 -3.307 -2.297 -0.231 RESID 23 (P): ----- -0.252 ----- -2.938 -2.987 ----- RESID 24 (L): 3.595 -0.587 -1.754 -1.882 -3.400 0.120 RESID 25 (K): 0.876 ----- -3.095 -3.061 -3.089 -0.314 RESID 28 (C): ----- ----- ----- -13.313 2.150 ----- RESID 29 (A): -4.659 -0.445 -2.588 -2.576 -3.567 -0.123 RESID 30 (S): -0.226 -0.284 -0.616 -3.933 -3.366 -0.163 RESID 31 (P): ----- -0.117 ----- -3.078 -2.609 ----- RESID 32 (E): 1.225 -0.003 -1.360 -2.835 -2.627 -0.270 RESID 33 (T): -2.115 -0.048 -0.495 -4.129 -4.697 -0.300 RESID 34 (K): 4.237 -0.946 -4.263 -2.371 -2.474 0.147 RESID 35 (K): -0.112 -0.169 -2.479 -2.442 -2.497 -0.449 RESID 36 (A): -1.683 0.044 -1.461 -3.124 -3.099 -0.673 RESID 37 (R): -1.074 -0.276 -3.757 -3.254 -3.006 -0.700 RESID 38 (D): 0.886 -0.064 -3.021 -2.702 -4.272 0.465 RESID 39 (A): -1.344 -0.084 -2.654 -3.220 -3.040 -0.237 RESID 40 (C): -0.568 0.033 -3.204 -4.886 10.482 -0.629 RESID 41 (I): 0.415 -0.789 -2.323 -1.151 -2.277 -0.321 RESID 42 (I): -0.803 -0.030 -3.749 -2.946 -1.179 -0.239 RESID 43 (E): -0.567 -0.093 -2.872 -2.642 -2.076 -0.690 RESID 44 (K): -1.209 -0.076 -2.593 -2.484 -2.159 0.695 RESID 45 (G): -0.268 ----- -4.052 -3.152 ----- -0.319 RESID 46 (E): -1.666 -0.329 -2.632 -1.544 -2.435 -0.033 RESID 47 (E): -0.508 -0.050 -3.674 -2.720 -3.037 0.807 RESID 48 (H): 1.586 0.115 -2.603 -4.198 -2.033 -0.407 RESID 49 (C): -3.276 0.235 -1.758 -5.860 13.097 -0.144 RESID 50 (G): 3.121 ----- -3.139 -2.160 ----- 0.474 RESID 51 (H): ----- ----- -2.144 -2.314 -3.683 ----- RESID 52 (L): 0.379 -0.011 -0.956 -3.634 -1.687 -0.826 RESID 53 (I): 4.214 -0.173 -2.152 -2.923 -1.937 -0.427 RESID 54 (E): 0.428 0.065 -3.352 -3.784 -3.688 0.234 RESID 55 (A): -1.252 0.018 -1.383 -2.732 -3.189 -0.243 RESID 56 (H): -2.000 0.023 -3.897 -2.977 -1.989 -0.913 RESID 57 (K): 0.218 -0.320 -2.765 -2.129 -2.591 -0.696 RESID 58 (E): -1.748 -0.071 -2.707 -2.973 -3.040 0.165 RESID 59 (S): 0.312 -0.011 ----- -3.113 -2.914 -0.316 RESID 60 (M): -2.899 0.061 -1.415 -2.913 -2.881 -0.363 RESID 61 (R): 1.001 0.217 -0.756 -3.033 -2.510 0.107 RESID 62 (A): 2.369 -0.050 -2.761 -2.571 -3.103 0.173 RESID 63 (L): 1.173 0.223 -3.199 -2.149 -1.363 0.112 RESID 64 (G): -0.631 ----- -3.666 -3.218 ----- 0.330 RESID 65 (F): 3.694 -0.391 -2.761 0.200 -1.352 0.617 RESID 66 (K): 2.676 -0.199 -3.248 -3.756 -4.267 0.083 DATA CS_STAT_INFO N RMS: 2.066 ppm Count: 53 Average Difference: -0.263 +/- 2.069 ppm DATA CS_STAT_INFO HA RMS: 0.309 ppm Count: 60 Average Difference: 0.111 +/- 0.291 ppm DATA CS_STAT_INFO C RMS: 2.734 ppm Count: 53 Average Difference: 2.550 +/- 0.994 ppm DATA CS_STAT_INFO CA RMS: 3.451 ppm Count: 60 Average Difference: 2.893 +/- 1.897 ppm DATA CS_STAT_INFO CB RMS: 3.689 ppm Count: 56 Average Difference: 2.288 +/- 2.920 ppm DATA CS_STAT_INFO HN RMS: 0.406 ppm Count: 53 Average Difference: 0.112 +/- 0.394 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 4 (T): N 117.400 117.400 114.291 3.109 RESID 4 (T): HA 4.130 4.130 4.377 -0.247 RESID 4 (T): C 170.800 170.800 174.616 -3.816 RESID 4 (T): CA 58.800 58.800 62.150 -3.350 RESID 4 (T): CB 67.000 67.000 69.390 -2.390 RESID 4 (T): H 7.980 7.980 8.293 -0.313 RESID 5 (M): N 124.400 124.400 123.179 1.221 RESID 5 (M): C 171.200 171.200 175.122 -3.922 RESID 5 (M): CA 50.400 50.400 54.427 -4.027 RESID 5 (M): CB 29.600 29.600 32.329 -2.729 RESID 5 (M): H 8.250 8.250 8.445 -0.195 RESID 6 (P): HA 4.280 4.280 4.559 -0.279 RESID 6 (P): CA 60.500 60.500 62.952 -2.452 RESID 6 (P): CB 29.200 29.200 32.468 -3.268 RESID 7 (G): N 109.000 109.000 110.449 -1.449 RESID 7 (G): C 171.200 171.200 175.417 -4.217 RESID 7 (G): CA 42.400 42.400 45.292 -2.893 RESID 7 (G): H 8.360 8.360 8.516 -0.156 RESID 8 (L): N 121.700 121.700 121.153 0.547 RESID 8 (L): HA 4.260 4.260 4.300 -0.040 RESID 8 (L): C 174.600 174.600 176.278 -1.678 RESID 8 (L): CA 52.300 52.300 54.401 -2.101 RESID 8 (L): CB 39.400 39.400 39.901 -0.501 RESID 8 (L): H 7.920 7.920 8.433 -0.513 RESID 9 (V): N 120.900 120.900 122.768 -1.868 RESID 9 (V): HA 3.980 3.980 4.132 -0.152 RESID 9 (V): C 172.900 172.900 175.185 -2.285 RESID 9 (V): CA 59.400 59.400 61.238 -1.838 RESID 9 (V): CB 30.000 30.000 31.970 -1.970 RESID 9 (V): H 8.050 8.050 7.838 0.212 RESID 10 (D): N 124.300 124.300 127.228 -2.928 RESID 10 (D): HA 4.470 4.470 4.555 -0.085 RESID 10 (D): C 173.100 173.100 176.324 -3.224 RESID 10 (D): CA 51.500 51.500 54.576 -3.076 RESID 10 (D): CB 38.300 38.300 41.327 -3.027 RESID 10 (D): H 8.300 8.300 8.483 -0.183 RESID 11 (S): N 116.400 116.400 119.214 -2.814 RESID 11 (S): HA 4.290 4.290 4.105 0.185 RESID 11 (S): C 171.200 171.200 173.164 -1.964 RESID 11 (S): CA 55.500 55.500 59.519 -4.019 RESID 11 (S): CB 60.900 60.900 63.225 -2.325 RESID 11 (S): H 8.130 8.130 8.377 -0.247 RESID 12 (N): N 121.600 121.600 120.820 0.780 RESID 12 (N): HA 4.230 4.230 5.044 -0.814 RESID 12 (N): C 170.000 170.000 172.819 -2.819 RESID 12 (N): CA 56.500 56.500 51.337 5.162 RESID 12 (N): CB 36.000 36.000 39.511 -3.511 RESID 12 (N): H 8.360 8.360 8.350 0.010 RESID 13 (P): HA 4.290 4.290 4.494 -0.204 RESID 13 (P): CA 60.300 60.300 62.880 -2.579 RESID 13 (P): CB 29.200 29.200 32.466 -3.266 RESID 14 (A): N 125.700 125.700 121.712 3.988 RESID 14 (A): HA 4.410 4.410 4.145 0.265 RESID 14 (A): C 172.200 172.200 176.035 -3.835 RESID 14 (A): CA 47.500 47.500 51.770 -4.270 RESID 14 (A): CB 15.100 15.100 17.623 -2.523 RESID 14 (A): H 8.260 8.260 8.248 0.012 RESID 16 (P): HA 4.280 4.280 4.390 -0.110 RESID 16 (P): CA 60.500 60.500 63.944 -3.444 RESID 16 (P): CB 29.200 29.200 32.216 -3.016 RESID 17 (E): N 120.600 120.600 122.315 -1.715 RESID 17 (E): HA 4.120 4.120 4.412 -0.292 RESID 17 (E): C 173.900 173.900 175.603 -1.703 RESID 17 (E): CA 54.100 54.100 55.450 -1.350 RESID 17 (E): CB 27.100 27.100 31.895 -4.795 RESID 17 (E): H 8.550 8.550 8.350 0.200 RESID 18 (S): N 116.400 116.400 118.382 -1.982 RESID 18 (S): HA 4.310 4.310 4.327 -0.017 RESID 18 (S): C 171.900 171.900 173.857 -1.957 RESID 18 (S): CA 55.600 55.600 59.483 -3.883 RESID 18 (S): CB 60.800 60.800 63.525 -2.725 RESID 18 (S): H 8.240 8.240 8.571 -0.331 RESID 19 (Q): N 122.300 122.300 126.183 -3.883 RESID 19 (Q): HA 4.200 4.200 4.524 -0.324 RESID 19 (Q): C 173.100 173.100 174.441 -1.341 RESID 19 (Q): CA 53.000 53.000 55.551 -2.551 RESID 19 (Q): CB 26.500 26.500 30.505 -4.005 RESID 19 (Q): H 8.310 8.310 8.437 -0.127 RESID 20 (E): N 121.600 121.600 122.847 -1.247 RESID 20 (E): HA 4.290 4.290 4.655 -0.365 RESID 20 (E): C 173.500 173.500 175.507 -2.007 RESID 20 (E): CA 53.900 53.900 56.022 -2.122 RESID 20 (E): CB 27.400 27.400 30.917 -3.517 RESID 20 (E): H 8.240 8.240 8.562 -0.322 RESID 21 (K): N 122.900 122.900 121.017 1.883 RESID 21 (K): HA 4.180 4.180 4.437 -0.257 RESID 21 (K): C 173.400 173.400 175.362 -1.962 RESID 21 (K): CA 53.300 53.300 55.900 -2.600 RESID 21 (K): CB 29.800 29.800 33.774 -3.974 RESID 21 (K): H 8.260 8.260 8.326 -0.066 RESID 22 (K): N 124.000 124.000 123.474 0.526 RESID 22 (K): HA 4.450 4.450 4.443 0.007 RESID 22 (K): C 171.500 171.500 174.586 -3.086 RESID 22 (K): CA 51.200 51.200 55.468 -4.269 RESID 22 (K): CB 29.500 29.500 32.709 -3.209 RESID 22 (K): H 8.220 8.220 8.451 -0.231 RESID 23 (P): HA 4.290 4.290 4.349 -0.059 RESID 23 (P): CA 60.100 60.100 62.993 -2.893 RESID 23 (P): CB 29.200 29.200 32.320 -3.120 RESID 24 (L): N 122.700 122.700 123.205 -0.505 RESID 24 (L): HA 4.160 4.160 4.603 -0.443 RESID 24 (L): C 174.400 174.400 176.537 -2.137 RESID 24 (L): CA 52.400 52.400 54.775 -2.374 RESID 24 (L): CB 39.600 39.600 42.956 -3.356 RESID 24 (L): H 8.270 8.270 8.403 -0.133 RESID 25 (K): N 123.400 123.400 123.806 -0.406 RESID 25 (K): C 171.600 171.600 174.207 -2.607 RESID 25 (K): CA 50.900 50.900 54.080 -3.180 RESID 25 (K): CB 29.800 29.800 33.839 -4.039 RESID 25 (K): H 8.180 8.180 8.335 -0.155 RESID 28 (C): CA 46.000 46.000 58.629 -12.629 RESID 28 (C): CB 31.000 31.000 28.349 2.651 RESID 29 (A): N 123.800 123.800 124.233 -0.433 RESID 29 (A): HA 4.150 4.150 4.539 -0.389 RESID 29 (A): C 173.200 173.200 176.645 -3.445 RESID 29 (A): CA 49.700 49.700 51.599 -1.899 RESID 29 (A): CB 17.600 17.600 20.611 -3.011 RESID 29 (A): H 8.050 8.050 7.465 0.585 RESID 30 (S): N 112.800 112.800 114.989 -2.189 RESID 30 (S): HA 4.580 4.580 4.964 -0.384 RESID 30 (S): C 173.300 173.300 173.766 -0.466 RESID 30 (S): CA 52.600 52.600 55.740 -3.140 RESID 30 (S): CB 59.400 59.400 62.901 -3.502 RESID 30 (S): H 8.270 8.270 8.696 -0.426 RESID 31 (P): HA 4.160 4.160 4.204 -0.044 RESID 31 (P): CA 61.800 61.800 64.836 -3.036 RESID 31 (P): CB 29.300 29.300 32.028 -2.728 RESID 32 (E): N 119.100 119.100 117.905 1.195 RESID 32 (E): HA 4.060 4.060 4.162 -0.102 RESID 32 (E): C 177.300 177.300 178.325 -1.025 RESID 32 (E): CA 56.900 56.900 59.301 -2.401 RESID 32 (E): CB 26.000 26.000 28.863 -2.863 RESID 32 (E): H 8.720 8.720 8.826 -0.106 RESID 33 (T): N 110.800 110.800 113.803 -3.003 RESID 33 (T): HA 4.040 4.040 4.119 -0.079 RESID 33 (T): C 176.000 176.000 176.347 -0.347 RESID 33 (T): CA 61.700 61.700 65.629 -3.929 RESID 33 (T): CB 64.100 64.100 68.896 -4.796 RESID 33 (T): H 7.620 7.620 7.883 -0.263 RESID 34 (K): N 127.100 127.100 122.327 4.773 RESID 34 (K): HA 2.920 2.920 3.924 -1.004 RESID 34 (K): C 174.300 174.300 178.600 -4.300 RESID 34 (K): CA 57.300 57.300 59.028 -1.728 RESID 34 (K): CB 30.000 30.000 32.096 -2.096 RESID 34 (K): H 7.740 7.740 7.503 0.237 RESID 35 (K): N 118.500 118.500 118.918 -0.418 RESID 35 (K): HA 3.890 3.890 4.040 -0.150 RESID 35 (K): C 176.500 176.500 179.009 -2.509 RESID 35 (K): CA 56.700 56.700 58.840 -2.140 RESID 35 (K): CB 29.500 29.500 31.838 -2.338 RESID 35 (K): H 7.880 7.880 8.251 -0.371 RESID 36 (A): N 120.100 120.100 121.792 -1.692 RESID 36 (A): HA 4.040 4.040 4.146 -0.106 RESID 36 (A): C 177.600 177.600 179.726 -2.126 RESID 36 (A): CA 52.000 52.000 54.990 -2.990 RESID 36 (A): CB 15.400 15.400 18.400 -3.000 RESID 36 (A): H 7.490 7.490 7.988 -0.498 RESID 37 (R): N 118.500 118.500 119.286 -0.786 RESID 37 (R): HA 3.620 3.620 3.983 -0.363 RESID 37 (R): C 174.100 174.100 177.770 -3.670 RESID 37 (R): CA 56.600 56.600 59.790 -3.190 RESID 37 (R): CB 27.100 27.100 30.295 -3.195 RESID 37 (R): H 7.630 7.630 8.162 -0.532 RESID 38 (D): N 120.200 120.200 119.550 0.650 RESID 38 (D): HA 4.270 4.270 4.313 -0.043 RESID 38 (D): C 175.500 175.500 178.309 -2.809 RESID 38 (D): CA 54.700 54.700 57.535 -2.835 RESID 38 (D): CB 36.200 36.200 40.652 -4.452 RESID 38 (D): H 8.680 8.680 8.344 0.336 RESID 39 (A): N 121.100 121.100 121.163 -0.063 RESID 39 (A): HA 4.010 4.010 4.045 -0.035 RESID 39 (A): C 176.800 176.800 179.471 -2.671 RESID 39 (A): CA 52.100 52.100 55.247 -3.147 RESID 39 (A): CB 15.200 15.200 18.186 -2.986 RESID 39 (A): H 8.040 8.040 8.193 -0.153 RESID 40 (C): N 117.600 117.600 118.556 -0.956 RESID 40 (C): HA 4.180 4.180 4.133 0.047 RESID 40 (C): C 173.800 173.800 176.986 -3.186 RESID 40 (C): CA 57.900 57.900 62.826 -4.926 RESID 40 (C): CB 36.400 36.400 25.781 10.619 RESID 40 (C): H 7.340 7.340 7.956 -0.616 RESID 41 (I): N 121.500 121.500 121.160 0.340 RESID 41 (I): HA 3.050 3.050 3.780 -0.730 RESID 41 (I): C 176.100 176.100 178.554 -2.454 RESID 41 (I): CA 63.400 63.400 64.993 -1.593 RESID 41 (I): CB 35.300 35.300 37.894 -2.594 RESID 41 (I): H 8.230 8.230 8.435 -0.205 RESID 42 (I): N 119.200 119.200 119.636 -0.436 RESID 42 (I): HA 3.690 3.690 3.760 -0.070 RESID 42 (I): C 174.200 174.200 177.569 -3.369 RESID 42 (I): CA 61.300 61.300 63.958 -2.658 RESID 42 (I): CB 35.800 35.800 36.673 -0.873 RESID 42 (I): H 7.770 7.770 8.236 -0.466 RESID 43 (E): N 118.700 118.700 120.108 -1.408 RESID 43 (E): HA 4.050 4.050 4.206 -0.156 RESID 43 (E): C 175.300 175.300 177.982 -2.682 RESID 43 (E): CA 56.300 56.300 58.571 -2.271 RESID 43 (E): CB 28.200 28.200 30.452 -2.252 RESID 43 (E): H 7.600 7.600 8.008 -0.408 RESID 44 (K): N 114.600 114.600 115.404 -0.804 RESID 44 (K): HA 4.450 4.450 4.423 0.027 RESID 44 (K): C 174.500 174.500 176.562 -2.062 RESID 44 (K): CA 53.800 53.800 55.997 -2.197 RESID 44 (K): CB 32.700 32.700 33.931 -1.231 RESID 44 (K): H 8.860 8.860 8.382 0.478 RESID 45 (G): N 108.700 108.700 109.157 -0.457 RESID 45 (G): C 171.000 171.000 175.366 -4.366 RESID 45 (G): CA 41.300 41.300 44.425 -3.125 RESID 45 (G): H 7.690 7.690 7.521 0.169 RESID 46 (E): N 120.800 120.800 121.671 -0.871 RESID 46 (E): HA 3.440 3.440 3.895 -0.455 RESID 46 (E): C 175.800 175.800 178.162 -2.362 RESID 46 (E): CA 58.300 58.300 59.292 -0.992 RESID 46 (E): CB 27.100 27.100 29.516 -2.416 RESID 46 (E): H 8.900 8.900 8.899 0.001 RESID 47 (E): N 118.700 118.700 117.245 1.455 RESID 47 (E): HA 3.940 3.940 4.230 -0.290 RESID 47 (E): C 174.300 174.300 177.475 -3.175 RESID 47 (E): CA 55.900 55.900 57.702 -1.802 RESID 47 (E): CB 25.500 25.500 29.037 -3.537 RESID 47 (E): H 9.530 9.530 8.712 0.818 RESID 48 (H): N 117.500 117.500 116.928 0.572 RESID 48 (H): HA 4.870 4.870 4.823 0.047 RESID 48 (H): C 173.300 173.300 174.917 -1.617 RESID 48 (H): CA 53.100 53.100 55.587 -2.487 RESID 48 (H): CB 28.900 28.900 31.164 -2.264 RESID 48 (H): H 7.500 7.500 7.745 -0.245 RESID 49 (C): N 116.100 116.100 119.984 -3.884 RESID 49 (C): HA 5.050 5.050 4.799 0.251 RESID 49 (C): C 173.700 173.700 175.438 -1.738 RESID 49 (C): CA 51.700 51.700 58.022 -6.322 RESID 49 (C): CB 39.500 39.500 27.530 11.970 RESID 49 (C): H 7.460 7.460 7.407 0.053 RESID 50 (G): N 112.900 112.900 110.474 2.426 RESID 50 (G): C 172.500 172.500 175.692 -3.192 RESID 50 (G): CA 45.300 45.300 47.387 -2.087 RESID 50 (G): H 9.150 9.150 8.490 0.660 RESID 51 (H): C 175.400 175.400 177.482 -2.082 RESID 51 (H): CA 56.400 56.400 58.119 -1.719 RESID 51 (H): CB 26.000 26.000 29.278 -3.278 RESID 52 (L): N 122.000 122.000 120.210 1.790 RESID 52 (L): HA 4.110 4.110 4.249 -0.139 RESID 52 (L): C 177.700 177.700 178.747 -1.047 RESID 52 (L): CA 53.800 53.800 56.164 -2.364 RESID 52 (L): CB 39.500 39.500 40.861 -1.361 RESID 52 (L): H 6.810 6.810 7.862 -1.052 RESID 53 (I): N 124.200 124.200 121.804 2.396 RESID 53 (I): HA 3.430 3.430 3.688 -0.258 RESID 53 (I): C 176.100 176.100 178.323 -2.223 RESID 53 (I): CA 63.200 63.200 66.248 -3.048 RESID 53 (I): CB 35.900 35.900 37.977 -2.077 RESID 53 (I): H 8.170 8.170 8.275 -0.105 RESID 54 (E): N 120.600 120.600 120.158 0.442 RESID 54 (E): HA 4.030 4.030 3.909 0.121 RESID 54 (E): C 175.400 175.400 178.651 -3.251 RESID 54 (E): CA 56.100 56.100 59.991 -3.891 RESID 54 (E): CB 26.000 26.000 29.664 -3.664 RESID 54 (E): H 8.380 8.380 8.407 -0.027 RESID 55 (A): N 120.800 120.800 122.049 -1.249 RESID 55 (A): HA 4.120 4.120 4.259 -0.139 RESID 55 (A): C 177.900 177.900 179.390 -1.490 RESID 55 (A): CA 52.200 52.200 54.935 -2.735 RESID 55 (A): CB 15.100 15.100 18.214 -3.114 RESID 55 (A): H 7.880 7.880 7.996 -0.116 RESID 56 (H): N 117.400 117.400 119.183 -1.783 RESID 56 (H): HA 4.300 4.300 4.229 0.071 RESID 56 (H): C 173.500 173.500 177.203 -3.703 RESID 56 (H): CA 57.000 57.000 59.629 -2.629 RESID 56 (H): CB 28.300 28.300 30.153 -1.853 RESID 56 (H): H 7.640 7.640 8.551 -0.911 RESID 57 (K): N 119.200 119.200 119.066 0.134 RESID 57 (K): HA 3.600 3.600 3.737 -0.137 RESID 57 (K): C 176.200 176.200 178.871 -2.671 RESID 57 (K): CA 57.600 57.600 59.438 -1.839 RESID 57 (K): CB 29.500 29.500 31.905 -2.405 RESID 57 (K): H 7.620 7.620 8.216 -0.596 RESID 58 (E): N 118.400 118.400 120.492 -2.092 RESID 58 (E): HA 3.970 3.970 4.001 -0.031 RESID 58 (E): C 176.200 176.200 179.121 -2.921 RESID 58 (E): CA 56.200 56.200 59.178 -2.978 RESID 58 (E): CB 26.300 26.300 29.321 -3.021 RESID 58 (E): H 8.490 8.490 8.542 -0.052 RESID 59 (S): N 116.100 116.100 115.160 0.940 RESID 59 (S): HA 4.150 4.150 4.231 -0.081 RESID 59 (S): CA 58.400 58.400 61.602 -3.202 RESID 59 (S): CB 60.300 60.300 63.205 -2.905 RESID 59 (S): H 7.790 7.790 8.104 -0.314 RESID 60 (M): N 117.500 117.500 117.686 -0.186 RESID 60 (M): HA 4.170 4.170 4.285 -0.115 RESID 60 (M): C 176.400 176.400 177.389 -0.989 RESID 60 (M): CA 54.400 54.400 54.967 -0.567 RESID 60 (M): CB 29.100 29.100 32.102 -3.002 RESID 60 (M): H 7.880 7.880 8.024 -0.144 RESID 61 (R): N 121.300 121.300 120.925 0.375 RESID 61 (R): HA 4.170 4.170 3.968 0.202 RESID 61 (R): C 177.500 177.500 178.626 -1.126 RESID 61 (R): CA 56.100 56.100 59.043 -2.943 RESID 61 (R): CB 27.500 27.500 30.036 -2.536 RESID 61 (R): H 8.290 8.290 8.414 -0.124 RESID 62 (A): N 123.200 123.200 122.830 0.370 RESID 62 (A): HA 4.070 4.070 4.071 -0.001 RESID 62 (A): C 176.400 176.400 178.874 -2.474 RESID 62 (A): CA 51.500 51.500 54.479 -2.979 RESID 62 (A): CB 15.100 15.100 18.302 -3.202 RESID 62 (A): H 7.950 7.950 7.892 0.058 RESID 63 (L): N 117.500 117.500 117.348 0.152 RESID 63 (L): HA 4.200 4.200 4.254 -0.054 RESID 63 (L): C 174.400 174.400 177.589 -3.189 RESID 63 (L): CA 52.900 52.900 54.469 -1.569 RESID 63 (L): CB 39.800 39.800 41.236 -1.436 RESID 63 (L): H 7.450 7.450 7.401 0.049 RESID 64 (G): N 106.300 106.300 108.059 -1.759 RESID 64 (G): C 171.400 171.400 175.283 -3.883 RESID 64 (G): CA 42.100 42.100 45.994 -3.894 RESID 64 (G): H 7.780 7.780 7.724 0.056 RESID 65 (F): N 119.800 119.800 116.091 3.709 RESID 65 (F): HA 4.470 4.470 4.946 -0.476 RESID 65 (F): C 172.300 172.300 175.462 -3.162 RESID 65 (F): CA 54.900 54.900 56.139 -1.239 RESID 65 (F): CB 36.900 36.900 39.109 -2.209 RESID 65 (F): H 7.840 7.840 7.517 0.323 RESID 66 (K): N 124.000 124.000 121.375 2.625 RESID 66 (K): HA 4.260 4.260 4.462 -0.202 RESID 66 (K): C 172.200 172.200 175.595 -3.395 RESID 66 (K): CA 53.200 53.200 57.011 -3.811 RESID 66 (K): CB 29.300 29.300 33.626 -4.326 RESID 66 (K): H 8.370 8.370 8.281 0.089 N HA C CA CB H RESID 5 (M): 1.221 ----- -3.922 -4.027 -2.729 -0.195 RESID 6 (P): ----- -0.279 ----- -2.452 -3.268 ----- RESID 7 (G): -1.449 ----- -4.217 -2.893 ----- -0.156 RESID 8 (L): 0.547 -0.040 -1.678 -2.101 -0.501 -0.513 RESID 9 (V): -1.868 -0.152 -2.285 -1.838 -1.970 0.212 RESID 10 (D): -2.928 -0.085 -3.224 -3.076 -3.027 -0.183 RESID 11 (S): -2.814 0.185 -1.964 -4.019 -2.325 -0.247 RESID 12 (N): 0.780 -0.814 -2.819 5.162 -3.511 0.010 RESID 13 (P): ----- -0.204 ----- -2.579 -3.266 ----- RESID 14 (A): 3.988 0.265 -3.835 -4.270 -2.523 0.012 RESID 16 (P): ----- -0.110 ----- -3.444 -3.016 ----- RESID 17 (E): -1.715 -0.292 -1.703 -1.350 -4.795 0.200 RESID 18 (S): -1.982 -0.017 -1.957 -3.883 -2.725 -0.331 RESID 19 (Q): -3.883 -0.324 -1.341 -2.551 -4.005 -0.127 RESID 20 (E): -1.247 -0.365 -2.007 -2.122 -3.517 -0.322 RESID 21 (K): 1.883 -0.257 -1.962 -2.600 -3.974 -0.066 RESID 22 (K): 0.526 0.007 -3.086 -4.269 -3.209 -0.231 RESID 23 (P): ----- -0.059 ----- -2.893 -3.120 ----- RESID 24 (L): -0.505 -0.443 -2.137 -2.374 -3.356 -0.133 RESID 25 (K): -0.406 ----- -2.607 -3.180 -4.039 -0.155 RESID 28 (C): ----- ----- ----- -12.629 2.651 ----- RESID 29 (A): -0.433 -0.389 -3.445 -1.899 -3.011 0.585 RESID 30 (S): -2.189 -0.384 -0.466 -3.140 -3.502 -0.426 RESID 31 (P): ----- -0.044 ----- -3.036 -2.728 ----- RESID 32 (E): 1.195 -0.102 -1.025 -2.401 -2.863 -0.106 RESID 33 (T): -3.003 -0.079 -0.347 -3.929 -4.796 -0.263 RESID 34 (K): 4.773 -1.004 -4.300 -1.728 -2.096 0.237 RESID 35 (K): -0.418 -0.150 -2.509 -2.140 -2.338 -0.371 RESID 36 (A): -1.692 -0.106 -2.126 -2.990 -3.000 -0.498 RESID 37 (R): -0.786 -0.363 -3.670 -3.190 -3.195 -0.532 RESID 38 (D): 0.650 -0.043 -2.809 -2.835 -4.452 0.336 RESID 39 (A): -0.063 -0.035 -2.671 -3.147 -2.986 -0.153 RESID 40 (C): -0.956 0.047 -3.186 -4.926 10.619 -0.616 RESID 41 (I): 0.340 -0.730 -2.454 -1.593 -2.594 -0.205 RESID 42 (I): -0.436 -0.070 -3.369 -2.658 -0.873 -0.466 RESID 43 (E): -1.408 -0.156 -2.682 -2.271 -2.252 -0.408 RESID 44 (K): -0.804 0.027 -2.062 -2.197 -1.231 0.478 RESID 45 (G): -0.457 ----- -4.366 -3.125 ----- 0.169 RESID 46 (E): -0.871 -0.455 -2.362 -0.992 -2.416 0.001 RESID 47 (E): 1.455 -0.290 -3.175 -1.802 -3.537 0.818 RESID 48 (H): 0.572 0.047 -1.617 -2.487 -2.264 -0.245 RESID 49 (C): -3.884 0.251 -1.738 -6.322 11.970 0.053 RESID 50 (G): 2.426 ----- -3.192 -2.087 ----- 0.660 RESID 51 (H): ----- ----- -2.082 -1.719 -3.278 ----- RESID 52 (L): 1.790 -0.139 -1.047 -2.364 -1.361 -1.052 RESID 53 (I): 2.396 -0.258 -2.223 -3.048 -2.077 -0.105 RESID 54 (E): 0.442 0.121 -3.251 -3.891 -3.664 -0.027 RESID 55 (A): -1.249 -0.139 -1.490 -2.735 -3.114 -0.116 RESID 56 (H): -1.783 0.071 -3.703 -2.629 -1.853 -0.911 RESID 57 (K): 0.134 -0.137 -2.671 -1.839 -2.405 -0.596 RESID 58 (E): -2.092 -0.031 -2.921 -2.978 -3.021 -0.052 RESID 59 (S): 0.940 -0.081 ----- -3.202 -2.905 -0.314 RESID 60 (M): -0.186 -0.115 -0.989 -0.567 -3.002 -0.144 RESID 61 (R): 0.375 0.202 -1.126 -2.943 -2.536 -0.124 RESID 62 (A): 0.370 -0.001 -2.474 -2.979 -3.202 0.058 RESID 63 (L): 0.152 -0.054 -3.189 -1.569 -1.436 0.049 RESID 64 (G): -1.759 ----- -3.883 -3.894 ----- 0.056 RESID 65 (F): 3.709 -0.476 -3.162 -1.239 -2.209 0.323 RESID 66 (K): 2.625 -0.202 -3.395 -3.811 -4.326 0.089 DATA CS_STAT_INFO N RMS: 1.901 ppm Count: 53 Average Difference: 0.130 +/- 1.915 ppm DATA CS_STAT_INFO HA RMS: 0.311 ppm Count: 60 Average Difference: 0.102 +/- 0.296 ppm DATA CS_STAT_INFO C RMS: 2.741 ppm Count: 53 Average Difference: 2.561 +/- 0.986 ppm DATA CS_STAT_INFO CA RMS: 3.399 ppm Count: 60 Average Difference: 2.817 +/- 1.919 ppm DATA CS_STAT_INFO CB RMS: 3.635 ppm Count: 56 Average Difference: 2.260 +/- 2.872 ppm DATA CS_STAT_INFO HN RMS: 0.369 ppm Count: 53 Average Difference: 0.120 +/- 0.352 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 4 (T): N 117.400 117.400 121.212 -3.812 RESID 4 (T): HA 4.130 4.130 4.343 -0.213 RESID 4 (T): C 170.800 170.800 174.543 -3.743 RESID 4 (T): CA 58.800 58.800 62.389 -3.589 RESID 4 (T): CB 67.000 67.000 69.289 -2.289 RESID 4 (T): H 7.980 7.980 7.928 0.052 RESID 5 (M): N 124.400 124.400 125.256 -0.856 RESID 5 (M): C 171.200 171.200 174.817 -3.617 RESID 5 (M): CA 50.400 50.400 54.968 -4.568 RESID 5 (M): CB 29.600 29.600 32.080 -2.480 RESID 5 (M): H 8.250 8.250 8.559 -0.309 RESID 6 (P): HA 4.280 4.280 4.654 -0.374 RESID 6 (P): CA 60.500 60.500 62.834 -2.334 RESID 6 (P): CB 29.200 29.200 33.176 -3.976 RESID 7 (G): N 109.000 109.000 107.791 1.209 RESID 7 (G): C 171.200 171.200 175.464 -4.264 RESID 7 (G): CA 42.400 42.400 46.163 -3.763 RESID 7 (G): H 8.360 8.360 8.712 -0.352 RESID 8 (L): N 121.700 121.700 121.804 -0.104 RESID 8 (L): HA 4.260 4.260 4.575 -0.315 RESID 8 (L): C 174.600 174.600 176.314 -1.714 RESID 8 (L): CA 52.300 52.300 55.177 -2.877 RESID 8 (L): CB 39.400 39.400 40.637 -1.237 RESID 8 (L): H 7.920 7.920 7.797 0.123 RESID 9 (V): N 120.900 120.900 115.283 5.617 RESID 9 (V): HA 3.980 3.980 4.494 -0.514 RESID 9 (V): C 172.900 172.900 174.077 -1.177 RESID 9 (V): CA 59.400 59.400 60.717 -1.317 RESID 9 (V): CB 30.000 30.000 34.564 -4.564 RESID 9 (V): H 8.050 8.050 7.463 0.587 RESID 10 (D): N 124.300 124.300 121.448 2.852 RESID 10 (D): HA 4.470 4.470 4.869 -0.399 RESID 10 (D): C 173.100 173.100 175.492 -2.392 RESID 10 (D): CA 51.500 51.500 53.370 -1.870 RESID 10 (D): CB 38.300 38.300 42.974 -4.674 RESID 10 (D): H 8.300 8.300 8.305 -0.005 RESID 11 (S): N 116.400 116.400 118.539 -2.139 RESID 11 (S): HA 4.290 4.290 4.500 -0.210 RESID 11 (S): C 171.200 171.200 174.528 -3.328 RESID 11 (S): CA 55.500 55.500 57.817 -2.317 RESID 11 (S): CB 60.900 60.900 64.092 -3.192 RESID 11 (S): H 8.130 8.130 8.183 -0.053 RESID 12 (N): N 121.600 121.600 118.405 3.195 RESID 12 (N): HA 4.230 4.230 4.856 -0.626 RESID 12 (N): C 170.000 170.000 173.959 -3.959 RESID 12 (N): CA 56.500 56.500 52.176 4.324 RESID 12 (N): CB 36.000 36.000 38.227 -2.227 RESID 12 (N): H 8.360 8.360 8.580 -0.220 RESID 13 (P): HA 4.290 4.290 4.547 -0.257 RESID 13 (P): CA 60.300 60.300 62.287 -1.987 RESID 13 (P): CB 29.200 29.200 32.879 -3.679 RESID 14 (A): N 125.700 125.700 123.080 2.620 RESID 14 (A): HA 4.410 4.410 4.434 -0.024 RESID 14 (A): C 172.200 172.200 176.474 -4.274 RESID 14 (A): CA 47.500 47.500 51.133 -3.633 RESID 14 (A): CB 15.100 15.100 18.133 -3.033 RESID 14 (A): H 8.260 8.260 8.216 0.044 RESID 16 (P): HA 4.280 4.280 4.556 -0.276 RESID 16 (P): CA 60.500 60.500 62.609 -2.109 RESID 16 (P): CB 29.200 29.200 30.631 -1.431 RESID 17 (E): N 120.600 120.600 119.453 1.147 RESID 17 (E): HA 4.120 4.120 4.238 -0.118 RESID 17 (E): C 173.900 173.900 176.952 -3.052 RESID 17 (E): CA 54.100 54.100 56.962 -2.861 RESID 17 (E): CB 27.100 27.100 29.673 -2.573 RESID 17 (E): H 8.550 8.550 8.303 0.247 RESID 18 (S): N 116.400 116.400 117.628 -1.228 RESID 18 (S): HA 4.310 4.310 4.487 -0.177 RESID 18 (S): C 171.900 171.900 174.172 -2.272 RESID 18 (S): CA 55.600 55.600 57.974 -2.374 RESID 18 (S): CB 60.800 60.800 63.833 -3.033 RESID 18 (S): H 8.240 8.240 8.107 0.133 RESID 19 (Q): N 122.300 122.300 122.219 0.081 RESID 19 (Q): HA 4.200 4.200 4.275 -0.075 RESID 19 (Q): C 173.100 173.100 175.265 -2.165 RESID 19 (Q): CA 53.000 53.000 56.229 -3.229 RESID 19 (Q): CB 26.500 26.500 26.918 -0.418 RESID 19 (Q): H 8.310 8.310 8.770 -0.460 RESID 20 (E): N 121.600 121.600 121.561 0.039 RESID 20 (E): HA 4.290 4.290 4.591 -0.301 RESID 20 (E): C 173.500 173.500 175.058 -1.558 RESID 20 (E): CA 53.900 53.900 55.051 -1.151 RESID 20 (E): CB 27.400 27.400 31.093 -3.693 RESID 20 (E): H 8.240 8.240 8.020 0.220 RESID 21 (K): N 122.900 122.900 120.659 2.241 RESID 21 (K): HA 4.180 4.180 4.511 -0.331 RESID 21 (K): C 173.400 173.400 175.876 -2.476 RESID 21 (K): CA 53.300 53.300 55.940 -2.640 RESID 21 (K): CB 29.800 29.800 33.104 -3.304 RESID 21 (K): H 8.260 8.260 8.436 -0.176 RESID 22 (K): N 124.000 124.000 123.230 0.770 RESID 22 (K): HA 4.450 4.450 4.765 -0.315 RESID 22 (K): C 171.500 171.500 174.569 -3.069 RESID 22 (K): CA 51.200 51.200 53.763 -2.563 RESID 22 (K): CB 29.500 29.500 32.825 -3.325 RESID 22 (K): H 8.220 8.220 8.418 -0.198 RESID 23 (P): HA 4.290 4.290 4.457 -0.167 RESID 23 (P): CA 60.100 60.100 62.573 -2.473 RESID 23 (P): CB 29.200 29.200 32.405 -3.205 RESID 24 (L): N 122.700 122.700 123.609 -0.909 RESID 24 (L): HA 4.160 4.160 4.410 -0.250 RESID 24 (L): C 174.400 174.400 176.457 -2.057 RESID 24 (L): CA 52.400 52.400 54.694 -2.294 RESID 24 (L): CB 39.600 39.600 39.475 0.125 RESID 24 (L): H 8.270 8.270 8.493 -0.223 RESID 25 (K): N 123.400 123.400 125.754 -2.354 RESID 25 (K): C 171.600 171.600 174.989 -3.389 RESID 25 (K): CA 50.900 50.900 54.584 -3.684 RESID 25 (K): CB 29.800 29.800 33.389 -3.588 RESID 25 (K): H 8.180 8.180 7.851 0.329 RESID 28 (C): CA 46.000 46.000 59.347 -13.348 RESID 28 (C): CB 31.000 31.000 26.110 4.890 RESID 29 (A): N 123.800 123.800 122.125 1.675 RESID 29 (A): HA 4.150 4.150 4.388 -0.238 RESID 29 (A): C 173.200 173.200 177.100 -3.900 RESID 29 (A): CA 49.700 49.700 51.540 -1.840 RESID 29 (A): CB 17.600 17.600 20.534 -2.934 RESID 29 (A): H 8.050 8.050 7.762 0.288 RESID 30 (S): N 112.800 112.800 114.419 -1.619 RESID 30 (S): HA 4.580 4.580 5.259 -0.679 RESID 30 (S): C 173.300 173.300 173.344 -0.044 RESID 30 (S): CA 52.600 52.600 55.957 -3.357 RESID 30 (S): CB 59.400 59.400 62.513 -3.113 RESID 30 (S): H 8.270 8.270 8.248 0.022 RESID 31 (P): HA 4.160 4.160 4.285 -0.125 RESID 31 (P): CA 61.800 61.800 65.036 -3.236 RESID 31 (P): CB 29.300 29.300 31.784 -2.484 RESID 32 (E): N 119.100 119.100 118.172 0.928 RESID 32 (E): HA 4.060 4.060 4.029 0.031 RESID 32 (E): C 177.300 177.300 178.458 -1.158 RESID 32 (E): CA 56.900 56.900 59.233 -2.333 RESID 32 (E): CB 26.000 26.000 28.221 -2.221 RESID 32 (E): H 8.720 8.720 8.965 -0.245 RESID 33 (T): N 110.800 110.800 110.279 0.521 RESID 33 (T): HA 4.040 4.040 4.240 -0.200 RESID 33 (T): C 176.000 176.000 176.422 -0.422 RESID 33 (T): CA 61.700 61.700 65.144 -3.444 RESID 33 (T): CB 64.100 64.100 69.145 -5.045 RESID 33 (T): H 7.620 7.620 8.292 -0.672 RESID 34 (K): N 127.100 127.100 122.377 4.723 RESID 34 (K): HA 2.920 2.920 3.941 -1.021 RESID 34 (K): C 174.300 174.300 178.436 -4.136 RESID 34 (K): CA 57.300 57.300 59.270 -1.970 RESID 34 (K): CB 30.000 30.000 31.954 -1.954 RESID 34 (K): H 7.740 7.740 7.717 0.023 RESID 35 (K): N 118.500 118.500 119.692 -1.192 RESID 35 (K): HA 3.890 3.890 4.133 -0.243 RESID 35 (K): C 176.500 176.500 178.859 -2.359 RESID 35 (K): CA 56.700 56.700 58.833 -2.133 RESID 35 (K): CB 29.500 29.500 31.850 -2.350 RESID 35 (K): H 7.880 7.880 8.230 -0.350 RESID 36 (A): N 120.100 120.100 122.516 -2.416 RESID 36 (A): HA 4.040 4.040 4.164 -0.124 RESID 36 (A): C 177.600 177.600 179.442 -1.842 RESID 36 (A): CA 52.000 52.000 54.962 -2.962 RESID 36 (A): CB 15.400 15.400 18.367 -2.967 RESID 36 (A): H 7.490 7.490 8.133 -0.643 RESID 37 (R): N 118.500 118.500 119.165 -0.665 RESID 37 (R): HA 3.620 3.620 3.898 -0.278 RESID 37 (R): C 174.100 174.100 177.826 -3.726 RESID 37 (R): CA 56.600 56.600 59.837 -3.237 RESID 37 (R): CB 27.100 27.100 30.094 -2.994 RESID 37 (R): H 7.630 7.630 8.318 -0.688 RESID 38 (D): N 120.200 120.200 119.334 0.866 RESID 38 (D): HA 4.270 4.270 4.390 -0.120 RESID 38 (D): C 175.500 175.500 178.460 -2.960 RESID 38 (D): CA 54.700 54.700 57.097 -2.397 RESID 38 (D): CB 36.200 36.200 40.197 -3.997 RESID 38 (D): H 8.680 8.680 8.128 0.552 RESID 39 (A): N 121.100 121.100 122.492 -1.392 RESID 39 (A): HA 4.010 4.010 4.060 -0.050 RESID 39 (A): C 176.800 176.800 179.685 -2.885 RESID 39 (A): CA 52.100 52.100 55.200 -3.100 RESID 39 (A): CB 15.200 15.200 18.190 -2.990 RESID 39 (A): H 8.040 8.040 8.120 -0.080 RESID 40 (C): N 117.600 117.600 118.031 -0.431 RESID 40 (C): HA 4.180 4.180 4.217 -0.037 RESID 40 (C): C 173.800 173.800 176.840 -3.040 RESID 40 (C): CA 57.900 57.900 62.862 -4.962 RESID 40 (C): CB 36.400 36.400 26.132 10.268 RESID 40 (C): H 7.340 7.340 8.043 -0.703 RESID 41 (I): N 121.500 121.500 121.039 0.461 RESID 41 (I): HA 3.050 3.050 3.843 -0.793 RESID 41 (I): C 176.100 176.100 178.458 -2.358 RESID 41 (I): CA 63.400 63.400 64.828 -1.428 RESID 41 (I): CB 35.300 35.300 37.910 -2.610 RESID 41 (I): H 8.230 8.230 8.428 -0.198 RESID 42 (I): N 119.200 119.200 120.424 -1.224 RESID 42 (I): HA 3.690 3.690 3.656 0.034 RESID 42 (I): C 174.200 174.200 177.820 -3.620 RESID 42 (I): CA 61.300 61.300 65.114 -3.814 RESID 42 (I): CB 35.800 35.800 37.920 -2.120 RESID 42 (I): H 7.770 7.770 8.361 -0.591 RESID 43 (E): N 118.700 118.700 118.266 0.434 RESID 43 (E): HA 4.050 4.050 4.251 -0.201 RESID 43 (E): C 175.300 175.300 177.813 -2.513 RESID 43 (E): CA 56.300 56.300 58.546 -2.246 RESID 43 (E): CB 28.200 28.200 30.358 -2.158 RESID 43 (E): H 7.600 7.600 8.038 -0.438 RESID 44 (K): N 114.600 114.600 116.111 -1.511 RESID 44 (K): HA 4.450 4.450 4.587 -0.137 RESID 44 (K): C 174.500 174.500 175.850 -1.350 RESID 44 (K): CA 53.800 53.800 56.352 -2.552 RESID 44 (K): CB 32.700 32.700 35.407 -2.707 RESID 44 (K): H 8.860 8.860 8.563 0.297 RESID 45 (G): N 108.700 108.700 108.373 0.327 RESID 45 (G): C 171.000 171.000 174.773 -3.773 RESID 45 (G): CA 41.300 41.300 44.536 -3.236 RESID 45 (G): H 7.690 7.690 7.928 -0.238 RESID 46 (E): N 120.800 120.800 121.566 -0.766 RESID 46 (E): HA 3.440 3.440 3.906 -0.466 RESID 46 (E): C 175.800 175.800 178.335 -2.535 RESID 46 (E): CA 58.300 58.300 59.254 -0.954 RESID 46 (E): CB 27.100 27.100 29.543 -2.443 RESID 46 (E): H 8.900 8.900 9.006 -0.106 RESID 47 (E): N 118.700 118.700 116.802 1.898 RESID 47 (E): HA 3.940 3.940 4.023 -0.083 RESID 47 (E): C 174.300 174.300 177.172 -2.872 RESID 47 (E): CA 55.900 55.900 57.867 -1.967 RESID 47 (E): CB 25.500 25.500 28.943 -3.443 RESID 47 (E): H 9.530 9.530 8.671 0.859 RESID 48 (H): N 117.500 117.500 116.030 1.470 RESID 48 (H): HA 4.870 4.870 4.867 0.003 RESID 48 (H): C 173.300 173.300 174.954 -1.654 RESID 48 (H): CA 53.100 53.100 55.720 -2.620 RESID 48 (H): CB 28.900 28.900 31.138 -2.238 RESID 48 (H): H 7.500 7.500 7.836 -0.336 RESID 49 (C): N 116.100 116.100 119.623 -3.523 RESID 49 (C): HA 5.050 5.050 4.948 0.102 RESID 49 (C): C 173.700 173.700 175.535 -1.835 RESID 49 (C): CA 51.700 51.700 57.830 -6.130 RESID 49 (C): CB 39.500 39.500 26.999 12.501 RESID 49 (C): H 7.460 7.460 7.848 -0.388 RESID 50 (G): N 112.900 112.900 109.641 3.259 RESID 50 (G): C 172.500 172.500 175.498 -2.998 RESID 50 (G): CA 45.300 45.300 47.763 -2.463 RESID 50 (G): H 9.150 9.150 8.589 0.561 RESID 51 (H): C 175.400 175.400 177.050 -1.650 RESID 51 (H): CA 56.400 56.400 57.474 -1.074 RESID 51 (H): CB 26.000 26.000 29.860 -3.860 RESID 52 (L): N 122.000 122.000 121.372 0.628 RESID 52 (L): HA 4.110 4.110 4.022 0.088 RESID 52 (L): C 177.700 177.700 178.611 -0.911 RESID 52 (L): CA 53.800 53.800 57.404 -3.604 RESID 52 (L): CB 39.500 39.500 41.291 -1.791 RESID 52 (L): H 6.810 6.810 7.432 -0.622 RESID 53 (I): N 124.200 124.200 120.081 4.119 RESID 53 (I): HA 3.430 3.430 3.592 -0.162 RESID 53 (I): C 176.100 176.100 178.322 -2.222 RESID 53 (I): CA 63.200 63.200 66.030 -2.830 RESID 53 (I): CB 35.900 35.900 37.835 -1.935 RESID 53 (I): H 8.170 8.170 8.103 0.067 RESID 54 (E): N 120.600 120.600 120.176 0.424 RESID 54 (E): HA 4.030 4.030 3.942 0.088 RESID 54 (E): C 175.400 175.400 178.535 -3.135 RESID 54 (E): CA 56.100 56.100 59.888 -3.788 RESID 54 (E): CB 26.000 26.000 29.654 -3.655 RESID 54 (E): H 8.380 8.380 8.157 0.223 RESID 55 (A): N 120.800 120.800 121.813 -1.013 RESID 55 (A): HA 4.120 4.120 3.911 0.209 RESID 55 (A): C 177.900 177.900 179.100 -1.200 RESID 55 (A): CA 52.200 52.200 55.083 -2.883 RESID 55 (A): CB 15.100 15.100 17.943 -2.843 RESID 55 (A): H 7.880 7.880 7.788 0.092 RESID 56 (H): N 117.400 117.400 119.665 -2.265 RESID 56 (H): HA 4.300 4.300 4.240 0.060 RESID 56 (H): C 173.500 173.500 177.382 -3.882 RESID 56 (H): CA 57.000 57.000 59.842 -2.842 RESID 56 (H): CB 28.300 28.300 30.301 -2.001 RESID 56 (H): H 7.640 7.640 8.533 -0.893 RESID 57 (K): N 119.200 119.200 118.786 0.414 RESID 57 (K): HA 3.600 3.600 3.818 -0.218 RESID 57 (K): C 176.200 176.200 179.060 -2.860 RESID 57 (K): CA 57.600 57.600 59.532 -1.932 RESID 57 (K): CB 29.500 29.500 32.092 -2.592 RESID 57 (K): H 7.620 7.620 8.117 -0.497 RESID 58 (E): N 118.400 118.400 120.228 -1.828 RESID 58 (E): HA 3.970 3.970 4.060 -0.090 RESID 58 (E): C 176.200 176.200 179.036 -2.836 RESID 58 (E): CA 56.200 56.200 59.020 -2.820 RESID 58 (E): CB 26.300 26.300 29.427 -3.127 RESID 58 (E): H 8.490 8.490 8.348 0.142 RESID 59 (S): N 116.100 116.100 115.056 1.044 RESID 59 (S): HA 4.150 4.150 4.199 -0.049 RESID 59 (S): CA 58.400 58.400 61.436 -3.036 RESID 59 (S): CB 60.300 60.300 63.215 -2.915 RESID 59 (S): H 7.790 7.790 8.304 -0.514 RESID 60 (M): N 117.500 117.500 117.376 0.124 RESID 60 (M): HA 4.170 4.170 4.379 -0.209 RESID 60 (M): C 176.400 176.400 177.867 -1.467 RESID 60 (M): CA 54.400 54.400 55.733 -1.333 RESID 60 (M): CB 29.100 29.100 32.677 -3.577 RESID 60 (M): H 7.880 7.880 7.802 0.078 RESID 61 (R): N 121.300 121.300 121.812 -0.512 RESID 61 (R): HA 4.170 4.170 4.010 0.160 RESID 61 (R): C 177.500 177.500 178.327 -0.827 RESID 61 (R): CA 56.100 56.100 58.639 -2.539 RESID 61 (R): CB 27.500 27.500 29.739 -2.239 RESID 61 (R): H 8.290 8.290 8.231 0.059 RESID 62 (A): N 123.200 123.200 123.291 -0.091 RESID 62 (A): HA 4.070 4.070 4.077 -0.007 RESID 62 (A): C 176.400 176.400 178.526 -2.126 RESID 62 (A): CA 51.500 51.500 54.478 -2.978 RESID 62 (A): CB 15.100 15.100 18.379 -3.279 RESID 62 (A): H 7.950 7.950 8.012 -0.062 RESID 63 (L): N 117.500 117.500 117.176 0.324 RESID 63 (L): HA 4.200 4.200 4.167 0.033 RESID 63 (L): C 174.400 174.400 177.227 -2.827 RESID 63 (L): CA 52.900 52.900 53.959 -1.059 RESID 63 (L): CB 39.800 39.800 40.637 -0.837 RESID 63 (L): H 7.450 7.450 7.475 -0.025 RESID 64 (G): N 106.300 106.300 108.364 -2.064 RESID 64 (G): C 171.400 171.400 175.052 -3.652 RESID 64 (G): CA 42.100 42.100 46.182 -4.082 RESID 64 (G): H 7.780 7.780 7.845 -0.065 RESID 65 (F): N 119.800 119.800 115.272 4.528 RESID 65 (F): HA 4.470 4.470 4.850 -0.380 RESID 65 (F): C 172.300 172.300 174.819 -2.519 RESID 65 (F): CA 54.900 54.900 54.731 0.169 RESID 65 (F): CB 36.900 36.900 38.494 -1.594 RESID 65 (F): H 7.840 7.840 7.316 0.524 RESID 66 (K): N 124.000 124.000 121.382 2.618 RESID 66 (K): HA 4.260 4.260 4.447 -0.187 RESID 66 (K): C 172.200 172.200 175.553 -3.353 RESID 66 (K): CA 53.200 53.200 56.986 -3.787 RESID 66 (K): CB 29.300 29.300 33.327 -4.027 RESID 66 (K): H 8.370 8.370 8.283 0.087 N HA C CA CB H RESID 5 (M): -0.856 ----- -3.617 -4.568 -2.480 -0.309 RESID 6 (P): ----- -0.374 ----- -2.334 -3.976 ----- RESID 7 (G): 1.209 ----- -4.264 -3.763 ----- -0.352 RESID 8 (L): -0.104 -0.315 -1.714 -2.877 -1.237 0.123 RESID 9 (V): 5.617 -0.514 -1.177 -1.317 -4.564 0.587 RESID 10 (D): 2.852 -0.399 -2.392 -1.870 -4.674 -0.005 RESID 11 (S): -2.139 -0.210 -3.328 -2.317 -3.192 -0.053 RESID 12 (N): 3.195 -0.626 -3.959 4.324 -2.227 -0.220 RESID 13 (P): ----- -0.257 ----- -1.987 -3.679 ----- RESID 14 (A): 2.620 -0.024 -4.274 -3.633 -3.033 0.044 RESID 16 (P): ----- -0.276 ----- -2.109 -1.431 ----- RESID 17 (E): 1.147 -0.118 -3.052 -2.861 -2.573 0.247 RESID 18 (S): -1.228 -0.177 -2.272 -2.374 -3.033 0.133 RESID 19 (Q): 0.081 -0.075 -2.165 -3.229 -0.418 -0.460 RESID 20 (E): 0.039 -0.301 -1.558 -1.151 -3.693 0.220 RESID 21 (K): 2.241 -0.331 -2.476 -2.640 -3.304 -0.176 RESID 22 (K): 0.770 -0.315 -3.069 -2.563 -3.325 -0.198 RESID 23 (P): ----- -0.167 ----- -2.473 -3.205 ----- RESID 24 (L): -0.909 -0.250 -2.057 -2.294 0.125 -0.223 RESID 25 (K): -2.354 ----- -3.389 -3.684 -3.588 0.329 RESID 28 (C): ----- ----- ----- -13.348 4.890 ----- RESID 29 (A): 1.675 -0.238 -3.900 -1.840 -2.934 0.288 RESID 30 (S): -1.619 -0.679 -0.044 -3.357 -3.113 0.022 RESID 31 (P): ----- -0.125 ----- -3.236 -2.484 ----- RESID 32 (E): 0.928 0.031 -1.158 -2.333 -2.221 -0.245 RESID 33 (T): 0.521 -0.200 -0.422 -3.444 -5.045 -0.672 RESID 34 (K): 4.723 -1.021 -4.136 -1.970 -1.954 0.023 RESID 35 (K): -1.192 -0.243 -2.359 -2.133 -2.350 -0.350 RESID 36 (A): -2.416 -0.124 -1.842 -2.962 -2.967 -0.643 RESID 37 (R): -0.665 -0.278 -3.726 -3.237 -2.994 -0.688 RESID 38 (D): 0.866 -0.120 -2.960 -2.397 -3.997 0.552 RESID 39 (A): -1.392 -0.050 -2.885 -3.100 -2.990 -0.080 RESID 40 (C): -0.431 -0.037 -3.040 -4.962 10.268 -0.703 RESID 41 (I): 0.461 -0.793 -2.358 -1.428 -2.610 -0.198 RESID 42 (I): -1.224 0.034 -3.620 -3.814 -2.120 -0.591 RESID 43 (E): 0.434 -0.201 -2.513 -2.246 -2.158 -0.438 RESID 44 (K): -1.511 -0.137 -1.350 -2.552 -2.707 0.297 RESID 45 (G): 0.327 ----- -3.773 -3.236 ----- -0.238 RESID 46 (E): -0.766 -0.466 -2.535 -0.954 -2.443 -0.106 RESID 47 (E): 1.898 -0.083 -2.872 -1.967 -3.443 0.859 RESID 48 (H): 1.470 0.003 -1.654 -2.620 -2.238 -0.336 RESID 49 (C): -3.523 0.102 -1.835 -6.130 12.501 -0.388 RESID 50 (G): 3.259 ----- -2.998 -2.463 ----- 0.561 RESID 51 (H): ----- ----- -1.650 -1.074 -3.860 ----- RESID 52 (L): 0.628 0.088 -0.911 -3.604 -1.791 -0.622 RESID 53 (I): 4.119 -0.162 -2.222 -2.830 -1.935 0.067 RESID 54 (E): 0.424 0.088 -3.135 -3.788 -3.655 0.223 RESID 55 (A): -1.013 0.209 -1.200 -2.883 -2.843 0.092 RESID 56 (H): -2.265 0.060 -3.882 -2.842 -2.001 -0.893 RESID 57 (K): 0.414 -0.218 -2.860 -1.932 -2.592 -0.497 RESID 58 (E): -1.828 -0.090 -2.836 -2.820 -3.127 0.142 RESID 59 (S): 1.044 -0.049 ----- -3.036 -2.915 -0.514 RESID 60 (M): 0.124 -0.209 -1.467 -1.333 -3.577 0.078 RESID 61 (R): -0.512 0.160 -0.827 -2.539 -2.239 0.059 RESID 62 (A): -0.091 -0.007 -2.126 -2.978 -3.279 -0.062 RESID 63 (L): 0.324 0.033 -2.827 -1.059 -0.837 -0.025 RESID 64 (G): -2.064 ----- -3.652 -4.082 ----- -0.065 RESID 65 (F): 4.528 -0.380 -2.519 0.169 -1.594 0.524 RESID 66 (K): 2.618 -0.187 -3.353 -3.787 -4.027 0.087 DATA CS_STAT_INFO N RMS: 2.066 ppm Count: 53 Average Difference: -0.314 +/- 2.062 ppm DATA CS_STAT_INFO HA RMS: 0.309 ppm Count: 60 Average Difference: 0.143 +/- 0.276 ppm DATA CS_STAT_INFO C RMS: 2.762 ppm Count: 53 Average Difference: 2.565 +/- 1.034 ppm DATA CS_STAT_INFO CA RMS: 3.371 ppm Count: 60 Average Difference: 2.758 +/- 1.955 ppm DATA CS_STAT_INFO CB RMS: 3.647 ppm Count: 56 Average Difference: 2.128 +/- 2.989 ppm DATA CS_STAT_INFO HN RMS: 0.382 ppm Count: 53 Average Difference: 0.089 +/- 0.375 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 4 (T): N 117.400 117.400 118.494 -1.094 RESID 4 (T): HA 4.130 4.130 4.392 -0.262 RESID 4 (T): C 170.800 170.800 174.119 -3.319 RESID 4 (T): CA 58.800 58.800 63.411 -4.611 RESID 4 (T): CB 67.000 67.000 69.185 -2.185 RESID 4 (T): H 7.980 7.980 8.561 -0.581 RESID 5 (M): N 124.400 124.400 126.253 -1.853 RESID 5 (M): C 171.200 171.200 174.425 -3.225 RESID 5 (M): CA 50.400 50.400 52.760 -2.360 RESID 5 (M): CB 29.600 29.600 33.139 -3.539 RESID 5 (M): H 8.250 8.250 8.291 -0.041 RESID 6 (P): HA 4.280 4.280 4.530 -0.250 RESID 6 (P): CA 60.500 60.500 63.068 -2.567 RESID 6 (P): CB 29.200 29.200 32.114 -2.914 RESID 7 (G): N 109.000 109.000 111.258 -2.258 RESID 7 (G): C 171.200 171.200 174.860 -3.660 RESID 7 (G): CA 42.400 42.400 45.643 -3.243 RESID 7 (G): H 8.360 8.360 8.583 -0.223 RESID 8 (L): N 121.700 121.700 121.316 0.384 RESID 8 (L): HA 4.260 4.260 4.628 -0.368 RESID 8 (L): C 174.600 174.600 176.627 -2.027 RESID 8 (L): CA 52.300 52.300 54.841 -2.541 RESID 8 (L): CB 39.400 39.400 41.841 -2.441 RESID 8 (L): H 7.920 7.920 8.310 -0.390 RESID 9 (V): N 120.900 120.900 116.753 4.147 RESID 9 (V): HA 3.980 3.980 4.493 -0.513 RESID 9 (V): C 172.900 172.900 174.909 -2.009 RESID 9 (V): CA 59.400 59.400 61.115 -1.715 RESID 9 (V): CB 30.000 30.000 33.910 -3.910 RESID 9 (V): H 8.050 8.050 7.686 0.364 RESID 10 (D): N 124.300 124.300 127.845 -3.545 RESID 10 (D): HA 4.470 4.470 5.036 -0.566 RESID 10 (D): C 173.100 173.100 175.206 -2.106 RESID 10 (D): CA 51.500 51.500 54.244 -2.744 RESID 10 (D): CB 38.300 38.300 40.731 -2.431 RESID 10 (D): H 8.300 8.300 8.609 -0.309 RESID 11 (S): N 116.400 116.400 117.462 -1.062 RESID 11 (S): HA 4.290 4.290 4.755 -0.465 RESID 11 (S): C 171.200 171.200 173.329 -2.129 RESID 11 (S): CA 55.500 55.500 57.696 -2.196 RESID 11 (S): CB 60.900 60.900 64.475 -3.575 RESID 11 (S): H 8.130 8.130 8.479 -0.349 RESID 12 (N): N 121.600 121.600 121.383 0.217 RESID 12 (N): HA 4.230 4.230 4.992 -0.762 RESID 12 (N): C 170.000 170.000 173.119 -3.119 RESID 12 (N): CA 56.500 56.500 51.576 4.924 RESID 12 (N): CB 36.000 36.000 38.571 -2.571 RESID 12 (N): H 8.360 8.360 8.439 -0.079 RESID 13 (P): HA 4.290 4.290 4.561 -0.271 RESID 13 (P): CA 60.300 60.300 62.833 -2.533 RESID 13 (P): CB 29.200 29.200 32.698 -3.498 RESID 14 (A): N 125.700 125.700 127.208 -1.508 RESID 14 (A): HA 4.410 4.410 4.506 -0.096 RESID 14 (A): C 172.200 172.200 176.371 -4.171 RESID 14 (A): CA 47.500 47.500 50.680 -3.180 RESID 14 (A): CB 15.100 15.100 18.770 -3.670 RESID 14 (A): H 8.260 8.260 8.231 0.029 RESID 16 (P): HA 4.280 4.280 4.456 -0.176 RESID 16 (P): CA 60.500 60.500 62.764 -2.264 RESID 16 (P): CB 29.200 29.200 32.750 -3.550 RESID 17 (E): N 120.600 120.600 123.769 -3.169 RESID 17 (E): HA 4.120 4.120 4.207 -0.087 RESID 17 (E): C 173.900 173.900 175.976 -2.076 RESID 17 (E): CA 54.100 54.100 57.020 -2.920 RESID 17 (E): CB 27.100 27.100 30.067 -2.967 RESID 17 (E): H 8.550 8.550 8.494 0.056 RESID 18 (S): N 116.400 116.400 117.655 -1.255 RESID 18 (S): HA 4.310 4.310 4.429 -0.119 RESID 18 (S): C 171.900 171.900 174.249 -2.349 RESID 18 (S): CA 55.600 55.600 57.611 -2.011 RESID 18 (S): CB 60.800 60.800 64.520 -3.720 RESID 18 (S): H 8.240 8.240 8.179 0.061 RESID 19 (Q): N 122.300 122.300 121.267 1.033 RESID 19 (Q): HA 4.200 4.200 4.366 -0.166 RESID 19 (Q): C 173.100 173.100 176.106 -3.006 RESID 19 (Q): CA 53.000 53.000 55.778 -2.777 RESID 19 (Q): CB 26.500 26.500 29.303 -2.803 RESID 19 (Q): H 8.310 8.310 8.433 -0.123 RESID 20 (E): N 121.600 121.600 121.460 0.140 RESID 20 (E): HA 4.290 4.290 4.362 -0.072 RESID 20 (E): C 173.500 173.500 176.316 -2.816 RESID 20 (E): CA 53.900 53.900 56.522 -2.622 RESID 20 (E): CB 27.400 27.400 30.025 -2.625 RESID 20 (E): H 8.240 8.240 8.615 -0.375 RESID 21 (K): N 122.900 122.900 123.662 -0.762 RESID 21 (K): HA 4.180 4.180 4.501 -0.321 RESID 21 (K): C 173.400 173.400 175.436 -2.036 RESID 21 (K): CA 53.300 53.300 55.987 -2.688 RESID 21 (K): CB 29.800 29.800 33.999 -4.199 RESID 21 (K): H 8.260 8.260 8.400 -0.140 RESID 22 (K): N 124.000 124.000 124.174 -0.174 RESID 22 (K): HA 4.450 4.450 4.658 -0.208 RESID 22 (K): C 171.500 171.500 174.572 -3.072 RESID 22 (K): CA 51.200 51.200 54.382 -3.182 RESID 22 (K): CB 29.500 29.500 32.782 -3.283 RESID 22 (K): H 8.220 8.220 8.802 -0.582 RESID 23 (P): HA 4.290 4.290 4.497 -0.207 RESID 23 (P): CA 60.100 60.100 62.587 -2.486 RESID 23 (P): CB 29.200 29.200 32.467 -3.267 RESID 24 (L): N 122.700 122.700 123.156 -0.456 RESID 24 (L): HA 4.160 4.160 4.606 -0.446 RESID 24 (L): C 174.400 174.400 176.084 -1.684 RESID 24 (L): CA 52.400 52.400 54.185 -1.786 RESID 24 (L): CB 39.600 39.600 42.882 -3.282 RESID 24 (L): H 8.270 8.270 8.263 0.007 RESID 25 (K): N 123.400 123.400 127.782 -4.382 RESID 25 (K): C 171.600 171.600 175.188 -3.588 RESID 25 (K): CA 50.900 50.900 54.025 -3.125 RESID 25 (K): CB 29.800 29.800 32.690 -2.890 RESID 25 (K): H 8.180 8.180 8.505 -0.325 RESID 28 (C): CA 46.000 46.000 59.017 -13.017 RESID 28 (C): CB 31.000 31.000 29.223 1.777 RESID 29 (A): N 123.800 123.800 121.656 2.144 RESID 29 (A): HA 4.150 4.150 4.559 -0.408 RESID 29 (A): C 173.200 173.200 175.391 -2.191 RESID 29 (A): CA 49.700 49.700 51.143 -1.443 RESID 29 (A): CB 17.600 17.600 21.355 -3.755 RESID 29 (A): H 8.050 8.050 7.917 0.133 RESID 30 (S): N 112.800 112.800 114.402 -1.602 RESID 30 (S): HA 4.580 4.580 4.990 -0.410 RESID 30 (S): C 173.300 173.300 173.651 -0.351 RESID 30 (S): CA 52.600 52.600 56.175 -3.575 RESID 30 (S): CB 59.400 59.400 62.655 -3.255 RESID 30 (S): H 8.270 8.270 8.750 -0.480 RESID 31 (P): HA 4.160 4.160 4.294 -0.134 RESID 31 (P): CA 61.800 61.800 64.863 -3.063 RESID 31 (P): CB 29.300 29.300 31.995 -2.696 RESID 32 (E): N 119.100 119.100 118.466 0.634 RESID 32 (E): HA 4.060 4.060 4.025 0.035 RESID 32 (E): C 177.300 177.300 178.457 -1.157 RESID 32 (E): CA 56.900 56.900 59.507 -2.607 RESID 32 (E): CB 26.000 26.000 28.884 -2.884 RESID 32 (E): H 8.720 8.720 8.856 -0.136 RESID 33 (T): N 110.800 110.800 112.407 -1.607 RESID 33 (T): HA 4.040 4.040 4.105 -0.065 RESID 33 (T): C 176.000 176.000 176.140 -0.140 RESID 33 (T): CA 61.700 61.700 66.622 -4.922 RESID 33 (T): CB 64.100 64.100 68.686 -4.587 RESID 33 (T): H 7.620 7.620 8.281 -0.661 RESID 34 (K): N 127.100 127.100 122.177 4.923 RESID 34 (K): HA 2.920 2.920 3.809 -0.889 RESID 34 (K): C 174.300 174.300 178.257 -3.957 RESID 34 (K): CA 57.300 57.300 59.232 -1.932 RESID 34 (K): CB 30.000 30.000 31.501 -1.501 RESID 34 (K): H 7.740 7.740 8.118 -0.378 RESID 35 (K): N 118.500 118.500 120.281 -1.781 RESID 35 (K): HA 3.890 3.890 4.094 -0.204 RESID 35 (K): C 176.500 176.500 178.935 -2.435 RESID 35 (K): CA 56.700 56.700 59.224 -2.524 RESID 35 (K): CB 29.500 29.500 32.000 -2.500 RESID 35 (K): H 7.880 7.880 8.171 -0.291 RESID 36 (A): N 120.100 120.100 121.702 -1.602 RESID 36 (A): HA 4.040 4.040 4.180 -0.140 RESID 36 (A): C 177.600 177.600 179.577 -1.977 RESID 36 (A): CA 52.000 52.000 54.806 -2.806 RESID 36 (A): CB 15.400 15.400 18.368 -2.968 RESID 36 (A): H 7.490 7.490 8.092 -0.602 RESID 37 (R): N 118.500 118.500 119.472 -0.972 RESID 37 (R): HA 3.620 3.620 3.938 -0.318 RESID 37 (R): C 174.100 174.100 177.800 -3.700 RESID 37 (R): CA 56.600 56.600 59.798 -3.198 RESID 37 (R): CB 27.100 27.100 30.156 -3.056 RESID 37 (R): H 7.630 7.630 8.186 -0.556 RESID 38 (D): N 120.200 120.200 119.715 0.485 RESID 38 (D): HA 4.270 4.270 4.278 -0.008 RESID 38 (D): C 175.500 175.500 178.477 -2.977 RESID 38 (D): CA 54.700 54.700 57.315 -2.615 RESID 38 (D): CB 36.200 36.200 40.147 -3.947 RESID 38 (D): H 8.680 8.680 8.320 0.360 RESID 39 (A): N 121.100 121.100 122.035 -0.935 RESID 39 (A): HA 4.010 4.010 4.051 -0.041 RESID 39 (A): C 176.800 176.800 179.605 -2.805 RESID 39 (A): CA 52.100 52.100 55.384 -3.284 RESID 39 (A): CB 15.200 15.200 18.245 -3.045 RESID 39 (A): H 8.040 8.040 8.046 -0.006 RESID 40 (C): N 117.600 117.600 117.886 -0.286 RESID 40 (C): HA 4.180 4.180 4.216 -0.036 RESID 40 (C): C 173.800 173.800 176.965 -3.165 RESID 40 (C): CA 57.900 57.900 62.862 -4.962 RESID 40 (C): CB 36.400 36.400 26.039 10.361 RESID 40 (C): H 7.340 7.340 8.026 -0.686 RESID 41 (I): N 121.500 121.500 121.041 0.459 RESID 41 (I): HA 3.050 3.050 3.730 -0.680 RESID 41 (I): C 176.100 176.100 178.363 -2.263 RESID 41 (I): CA 63.400 63.400 64.579 -1.179 RESID 41 (I): CB 35.300 35.300 37.724 -2.425 RESID 41 (I): H 8.230 8.230 8.502 -0.272 RESID 42 (I): N 119.200 119.200 120.224 -1.024 RESID 42 (I): HA 3.690 3.690 3.664 0.026 RESID 42 (I): C 174.200 174.200 177.963 -3.763 RESID 42 (I): CA 61.300 61.300 65.075 -3.775 RESID 42 (I): CB 35.800 35.800 37.968 -2.167 RESID 42 (I): H 7.770 7.770 8.300 -0.530 RESID 43 (E): N 118.700 118.700 118.385 0.315 RESID 43 (E): HA 4.050 4.050 4.208 -0.158 RESID 43 (E): C 175.300 175.300 177.791 -2.491 RESID 43 (E): CA 56.300 56.300 58.714 -2.414 RESID 43 (E): CB 28.200 28.200 30.331 -2.131 RESID 43 (E): H 7.600 7.600 8.335 -0.735 RESID 44 (K): N 114.600 114.600 115.736 -1.136 RESID 44 (K): HA 4.450 4.450 4.667 -0.217 RESID 44 (K): C 174.500 174.500 176.497 -1.997 RESID 44 (K): CA 53.800 53.800 56.163 -2.363 RESID 44 (K): CB 32.700 32.700 35.519 -2.819 RESID 44 (K): H 8.860 8.860 8.229 0.631 RESID 45 (G): N 108.700 108.700 109.118 -0.418 RESID 45 (G): C 171.000 171.000 175.023 -4.023 RESID 45 (G): CA 41.300 41.300 44.451 -3.151 RESID 45 (G): H 7.690 7.690 7.695 -0.005 RESID 46 (E): N 120.800 120.800 122.175 -1.375 RESID 46 (E): HA 3.440 3.440 3.942 -0.502 RESID 46 (E): C 175.800 175.800 178.170 -2.370 RESID 46 (E): CA 58.300 58.300 59.357 -1.057 RESID 46 (E): CB 27.100 27.100 29.446 -2.346 RESID 46 (E): H 8.900 8.900 8.945 -0.045 RESID 47 (E): N 118.700 118.700 116.996 1.704 RESID 47 (E): HA 3.940 3.940 4.184 -0.244 RESID 47 (E): C 174.300 174.300 177.354 -3.054 RESID 47 (E): CA 55.900 55.900 57.552 -1.652 RESID 47 (E): CB 25.500 25.500 28.906 -3.406 RESID 47 (E): H 9.530 9.530 8.553 0.977 RESID 48 (H): N 117.500 117.500 116.519 0.981 RESID 48 (H): HA 4.870 4.870 4.919 -0.049 RESID 48 (H): C 173.300 173.300 174.139 -0.839 RESID 48 (H): CA 53.100 53.100 54.536 -1.436 RESID 48 (H): CB 28.900 28.900 30.501 -1.601 RESID 48 (H): H 7.500 7.500 7.770 -0.270 RESID 49 (C): N 116.100 116.100 118.695 -2.595 RESID 49 (C): HA 5.050 5.050 4.867 0.183 RESID 49 (C): C 173.700 173.700 175.502 -1.802 RESID 49 (C): CA 51.700 51.700 58.129 -6.429 RESID 49 (C): CB 39.500 39.500 27.699 11.801 RESID 49 (C): H 7.460 7.460 7.396 0.064 RESID 50 (G): N 112.900 112.900 111.385 1.515 RESID 50 (G): C 172.500 172.500 175.748 -3.248 RESID 50 (G): CA 45.300 45.300 47.584 -2.284 RESID 50 (G): H 9.150 9.150 8.616 0.534 RESID 51 (H): C 175.400 175.400 176.847 -1.447 RESID 51 (H): CA 56.400 56.400 58.042 -1.642 RESID 51 (H): CB 26.000 26.000 29.579 -3.579 RESID 52 (L): N 122.000 122.000 121.552 0.448 RESID 52 (L): HA 4.110 4.110 4.245 -0.135 RESID 52 (L): C 177.700 177.700 179.023 -1.323 RESID 52 (L): CA 53.800 53.800 57.207 -3.407 RESID 52 (L): CB 39.500 39.500 41.410 -1.910 RESID 52 (L): H 6.810 6.810 7.487 -0.677 RESID 53 (I): N 124.200 124.200 120.828 3.372 RESID 53 (I): HA 3.430 3.430 3.624 -0.194 RESID 53 (I): C 176.100 176.100 178.301 -2.201 RESID 53 (I): CA 63.200 63.200 66.236 -3.035 RESID 53 (I): CB 35.900 35.900 37.882 -1.982 RESID 53 (I): H 8.170 8.170 8.734 -0.564 RESID 54 (E): N 120.600 120.600 119.977 0.623 RESID 54 (E): HA 4.030 4.030 3.953 0.077 RESID 54 (E): C 175.400 175.400 178.678 -3.278 RESID 54 (E): CA 56.100 56.100 59.860 -3.760 RESID 54 (E): CB 26.000 26.000 29.558 -3.558 RESID 54 (E): H 8.380 8.380 8.222 0.158 RESID 55 (A): N 120.800 120.800 122.410 -1.610 RESID 55 (A): HA 4.120 4.120 4.092 0.028 RESID 55 (A): C 177.900 177.900 179.361 -1.461 RESID 55 (A): CA 52.200 52.200 55.047 -2.847 RESID 55 (A): CB 15.100 15.100 18.296 -3.196 RESID 55 (A): H 7.880 7.880 7.944 -0.064 RESID 56 (H): N 117.400 117.400 119.149 -1.749 RESID 56 (H): HA 4.300 4.300 4.284 0.016 RESID 56 (H): C 173.500 173.500 177.277 -3.777 RESID 56 (H): CA 57.000 57.000 59.955 -2.955 RESID 56 (H): CB 28.300 28.300 30.482 -2.182 RESID 56 (H): H 7.640 7.640 8.579 -0.939 RESID 57 (K): N 119.200 119.200 118.956 0.244 RESID 57 (K): HA 3.600 3.600 3.834 -0.234 RESID 57 (K): C 176.200 176.200 178.868 -2.668 RESID 57 (K): CA 57.600 57.600 59.727 -2.127 RESID 57 (K): CB 29.500 29.500 31.997 -2.497 RESID 57 (K): H 7.620 7.620 8.224 -0.604 RESID 58 (E): N 118.400 118.400 120.022 -1.622 RESID 58 (E): HA 3.970 3.970 3.995 -0.025 RESID 58 (E): C 176.200 176.200 178.827 -2.627 RESID 58 (E): CA 56.200 56.200 59.270 -3.071 RESID 58 (E): CB 26.300 26.300 29.358 -3.058 RESID 58 (E): H 8.490 8.490 8.383 0.107 RESID 59 (S): N 116.100 116.100 115.085 1.015 RESID 59 (S): HA 4.150 4.150 4.246 -0.096 RESID 59 (S): CA 58.400 58.400 61.054 -2.654 RESID 59 (S): CB 60.300 60.300 63.141 -2.841 RESID 59 (S): H 7.790 7.790 7.970 -0.180 RESID 60 (M): N 117.500 117.500 118.691 -1.191 RESID 60 (M): HA 4.170 4.170 4.374 -0.204 RESID 60 (M): C 176.400 176.400 177.516 -1.116 RESID 60 (M): CA 54.400 54.400 56.645 -2.245 RESID 60 (M): CB 29.100 29.100 32.852 -3.752 RESID 60 (M): H 7.880 7.880 7.853 0.027 RESID 61 (R): N 121.300 121.300 121.811 -0.511 RESID 61 (R): HA 4.170 4.170 4.146 0.024 RESID 61 (R): C 177.500 177.500 178.832 -1.332 RESID 61 (R): CA 56.100 56.100 59.286 -3.186 RESID 61 (R): CB 27.500 27.500 30.273 -2.773 RESID 61 (R): H 8.290 8.290 8.298 -0.008 RESID 62 (A): N 123.200 123.200 122.906 0.294 RESID 62 (A): HA 4.070 4.070 4.085 -0.015 RESID 62 (A): C 176.400 176.400 178.588 -2.188 RESID 62 (A): CA 51.500 51.500 54.453 -2.953 RESID 62 (A): CB 15.100 15.100 18.411 -3.311 RESID 62 (A): H 7.950 7.950 7.990 -0.040 RESID 63 (L): N 117.500 117.500 117.720 -0.220 RESID 63 (L): HA 4.200 4.200 4.156 0.044 RESID 63 (L): C 174.400 174.400 177.738 -3.338 RESID 63 (L): CA 52.900 52.900 54.300 -1.400 RESID 63 (L): CB 39.800 39.800 41.066 -1.266 RESID 63 (L): H 7.450 7.450 7.246 0.204 RESID 64 (G): N 106.300 106.300 108.074 -1.774 RESID 64 (G): C 171.400 171.400 175.019 -3.619 RESID 64 (G): CA 42.100 42.100 45.979 -3.879 RESID 64 (G): H 7.780 7.780 7.831 -0.051 RESID 65 (F): N 119.800 119.800 115.368 4.432 RESID 65 (F): HA 4.470 4.470 4.816 -0.346 RESID 65 (F): C 172.300 172.300 174.357 -2.057 RESID 65 (F): CA 54.900 54.900 54.642 0.258 RESID 65 (F): CB 36.900 36.900 39.124 -2.224 RESID 65 (F): H 7.840 7.840 7.274 0.566 RESID 66 (K): N 124.000 124.000 121.845 2.155 RESID 66 (K): HA 4.260 4.260 4.560 -0.300 RESID 66 (K): C 172.200 172.200 175.625 -3.425 RESID 66 (K): CA 53.200 53.200 55.485 -2.285 RESID 66 (K): CB 29.300 29.300 34.769 -5.469 RESID 66 (K): H 8.370 8.370 7.709 0.661 N HA C CA CB H RESID 5 (M): -1.853 ----- -3.225 -2.360 -3.539 -0.041 RESID 6 (P): ----- -0.250 ----- -2.567 -2.914 ----- RESID 7 (G): -2.258 ----- -3.660 -3.243 ----- -0.223 RESID 8 (L): 0.384 -0.368 -2.027 -2.541 -2.441 -0.390 RESID 9 (V): 4.147 -0.513 -2.009 -1.715 -3.910 0.364 RESID 10 (D): -3.545 -0.566 -2.106 -2.744 -2.431 -0.309 RESID 11 (S): -1.062 -0.465 -2.129 -2.196 -3.575 -0.349 RESID 12 (N): 0.217 -0.762 -3.119 4.924 -2.571 -0.079 RESID 13 (P): ----- -0.271 ----- -2.533 -3.498 ----- RESID 14 (A): -1.508 -0.096 -4.171 -3.180 -3.670 0.029 RESID 16 (P): ----- -0.176 ----- -2.264 -3.550 ----- RESID 17 (E): -3.169 -0.087 -2.076 -2.920 -2.967 0.056 RESID 18 (S): -1.255 -0.119 -2.349 -2.011 -3.720 0.061 RESID 19 (Q): 1.033 -0.166 -3.006 -2.777 -2.803 -0.123 RESID 20 (E): 0.140 -0.072 -2.816 -2.622 -2.625 -0.375 RESID 21 (K): -0.762 -0.321 -2.036 -2.688 -4.199 -0.140 RESID 22 (K): -0.174 -0.208 -3.072 -3.182 -3.283 -0.582 RESID 23 (P): ----- -0.207 ----- -2.486 -3.267 ----- RESID 24 (L): -0.456 -0.446 -1.684 -1.786 -3.282 0.007 RESID 25 (K): -4.382 ----- -3.588 -3.125 -2.890 -0.325 RESID 28 (C): ----- ----- ----- -13.017 1.777 ----- RESID 29 (A): 2.144 -0.408 -2.191 -1.443 -3.755 0.133 RESID 30 (S): -1.602 -0.410 -0.351 -3.575 -3.255 -0.480 RESID 31 (P): ----- -0.134 ----- -3.063 -2.696 ----- RESID 32 (E): 0.634 0.035 -1.157 -2.607 -2.884 -0.136 RESID 33 (T): -1.607 -0.065 -0.140 -4.922 -4.587 -0.661 RESID 34 (K): 4.923 -0.889 -3.957 -1.932 -1.501 -0.378 RESID 35 (K): -1.781 -0.204 -2.435 -2.524 -2.500 -0.291 RESID 36 (A): -1.602 -0.140 -1.977 -2.806 -2.968 -0.602 RESID 37 (R): -0.972 -0.318 -3.700 -3.198 -3.056 -0.556 RESID 38 (D): 0.485 -0.008 -2.977 -2.615 -3.947 0.360 RESID 39 (A): -0.935 -0.041 -2.805 -3.284 -3.045 -0.006 RESID 40 (C): -0.286 -0.036 -3.165 -4.962 10.361 -0.686 RESID 41 (I): 0.459 -0.680 -2.263 -1.179 -2.425 -0.272 RESID 42 (I): -1.024 0.026 -3.763 -3.775 -2.167 -0.530 RESID 43 (E): 0.315 -0.158 -2.491 -2.414 -2.131 -0.735 RESID 44 (K): -1.136 -0.217 -1.997 -2.363 -2.819 0.631 RESID 45 (G): -0.418 ----- -4.023 -3.151 ----- -0.005 RESID 46 (E): -1.375 -0.502 -2.370 -1.057 -2.346 -0.045 RESID 47 (E): 1.704 -0.244 -3.054 -1.652 -3.406 0.977 RESID 48 (H): 0.981 -0.049 -0.839 -1.436 -1.601 -0.270 RESID 49 (C): -2.595 0.183 -1.802 -6.429 11.801 0.064 RESID 50 (G): 1.515 ----- -3.248 -2.284 ----- 0.534 RESID 51 (H): ----- ----- -1.447 -1.642 -3.579 ----- RESID 52 (L): 0.448 -0.135 -1.323 -3.407 -1.910 -0.677 RESID 53 (I): 3.372 -0.194 -2.201 -3.035 -1.982 -0.564 RESID 54 (E): 0.623 0.077 -3.278 -3.760 -3.558 0.158 RESID 55 (A): -1.610 0.028 -1.461 -2.847 -3.196 -0.064 RESID 56 (H): -1.749 0.016 -3.777 -2.955 -2.182 -0.939 RESID 57 (K): 0.244 -0.234 -2.668 -2.127 -2.497 -0.604 RESID 58 (E): -1.622 -0.025 -2.627 -3.071 -3.058 0.107 RESID 59 (S): 1.015 -0.096 ----- -2.654 -2.841 -0.180 RESID 60 (M): -1.191 -0.204 -1.116 -2.245 -3.752 0.027 RESID 61 (R): -0.511 0.024 -1.332 -3.186 -2.773 -0.008 RESID 62 (A): 0.294 -0.015 -2.188 -2.953 -3.311 -0.040 RESID 63 (L): -0.220 0.044 -3.338 -1.400 -1.266 0.204 RESID 64 (G): -1.774 ----- -3.619 -3.879 ----- -0.051 RESID 65 (F): 4.432 -0.346 -2.057 0.258 -2.224 0.566 RESID 66 (K): 2.155 -0.300 -3.425 -2.285 -5.469 0.661 DATA CS_STAT_INFO N RMS: 1.875 ppm Count: 53 Average Difference: 0.262 +/- 1.874 ppm DATA CS_STAT_INFO HA RMS: 0.312 ppm Count: 60 Average Difference: 0.148 +/- 0.277 ppm DATA CS_STAT_INFO C RMS: 2.679 ppm Count: 53 Average Difference: 2.509 +/- 0.949 ppm DATA CS_STAT_INFO CA RMS: 3.370 ppm Count: 60 Average Difference: 2.758 +/- 1.953 ppm DATA CS_STAT_INFO CB RMS: 3.666 ppm Count: 56 Average Difference: 2.394 +/- 2.801 ppm DATA CS_STAT_INFO HN RMS: 0.418 ppm Count: 53 Average Difference: 0.139 +/- 0.398 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 4 (T): N 117.400 117.400 117.681 -0.281 RESID 4 (T): HA 4.130 4.130 4.495 -0.365 RESID 4 (T): C 170.800 170.800 172.552 -1.752 RESID 4 (T): CA 58.800 58.800 60.721 -1.921 RESID 4 (T): CB 67.000 67.000 70.326 -3.326 RESID 4 (T): H 7.980 7.980 7.675 0.305 RESID 5 (M): N 124.400 124.400 121.078 3.322 RESID 5 (M): C 171.200 171.200 175.036 -3.836 RESID 5 (M): CA 50.400 50.400 52.921 -2.521 RESID 5 (M): CB 29.600 29.600 31.611 -2.011 RESID 5 (M): H 8.250 8.250 8.441 -0.191 RESID 6 (P): HA 4.280 4.280 4.372 -0.092 RESID 6 (P): CA 60.500 60.500 63.277 -2.777 RESID 6 (P): CB 29.200 29.200 32.117 -2.917 RESID 7 (G): N 109.000 109.000 111.920 -2.920 RESID 7 (G): C 171.200 171.200 175.556 -4.356 RESID 7 (G): CA 42.400 42.400 45.460 -3.060 RESID 7 (G): H 8.360 8.360 8.481 -0.121 RESID 8 (L): N 121.700 121.700 119.725 1.975 RESID 8 (L): HA 4.260 4.260 4.396 -0.136 RESID 8 (L): C 174.600 174.600 175.933 -1.333 RESID 8 (L): CA 52.300 52.300 54.800 -2.500 RESID 8 (L): CB 39.400 39.400 39.767 -0.367 RESID 8 (L): H 7.920 7.920 8.186 -0.266 RESID 9 (V): N 120.900 120.900 117.703 3.197 RESID 9 (V): HA 3.980 3.980 4.345 -0.365 RESID 9 (V): C 172.900 172.900 175.215 -2.315 RESID 9 (V): CA 59.400 59.400 60.983 -1.583 RESID 9 (V): CB 30.000 30.000 32.958 -2.958 RESID 9 (V): H 8.050 8.050 7.837 0.213 RESID 10 (D): N 124.300 124.300 127.266 -2.966 RESID 10 (D): HA 4.470 4.470 4.736 -0.266 RESID 10 (D): C 173.100 173.100 175.569 -2.469 RESID 10 (D): CA 51.500 51.500 54.392 -2.892 RESID 10 (D): CB 38.300 38.300 40.227 -1.927 RESID 10 (D): H 8.300 8.300 8.559 -0.259 RESID 11 (S): N 116.400 116.400 118.100 -1.700 RESID 11 (S): HA 4.290 4.290 4.764 -0.474 RESID 11 (S): C 171.200 171.200 173.786 -2.586 RESID 11 (S): CA 55.500 55.500 57.428 -1.928 RESID 11 (S): CB 60.900 60.900 64.856 -3.956 RESID 11 (S): H 8.130 8.130 8.001 0.129 RESID 12 (N): N 121.600 121.600 121.339 0.261 RESID 12 (N): HA 4.230 4.230 5.154 -0.924 RESID 12 (N): C 170.000 170.000 173.841 -3.841 RESID 12 (N): CA 56.500 56.500 51.406 5.094 RESID 12 (N): CB 36.000 36.000 38.135 -2.135 RESID 12 (N): H 8.360 8.360 8.438 -0.079 RESID 13 (P): HA 4.290 4.290 4.558 -0.268 RESID 13 (P): CA 60.300 60.300 62.755 -2.455 RESID 13 (P): CB 29.200 29.200 32.562 -3.362 RESID 14 (A): N 125.700 125.700 124.367 1.333 RESID 14 (A): HA 4.410 4.410 4.606 -0.196 RESID 14 (A): C 172.200 172.200 175.522 -3.322 RESID 14 (A): CA 47.500 47.500 50.235 -2.735 RESID 14 (A): CB 15.100 15.100 18.980 -3.880 RESID 14 (A): H 8.260 8.260 8.181 0.079 RESID 16 (P): HA 4.280 4.280 4.436 -0.156 RESID 16 (P): CA 60.500 60.500 62.735 -2.235 RESID 16 (P): CB 29.200 29.200 30.820 -1.619 RESID 17 (E): N 120.600 120.600 119.707 0.893 RESID 17 (E): HA 4.120 4.120 4.290 -0.170 RESID 17 (E): C 173.900 173.900 176.214 -2.314 RESID 17 (E): CA 54.100 54.100 55.352 -1.252 RESID 17 (E): CB 27.100 27.100 30.272 -3.172 RESID 17 (E): H 8.550 8.550 7.830 0.720 RESID 18 (S): N 116.400 116.400 115.796 0.604 RESID 18 (S): HA 4.310 4.310 4.375 -0.065 RESID 18 (S): C 171.900 171.900 175.102 -3.202 RESID 18 (S): CA 55.600 55.600 58.621 -3.021 RESID 18 (S): CB 60.800 60.800 63.241 -2.441 RESID 18 (S): H 8.240 8.240 8.361 -0.121 RESID 19 (Q): N 122.300 122.300 123.876 -1.576 RESID 19 (Q): HA 4.200 4.200 4.417 -0.217 RESID 19 (Q): C 173.100 173.100 175.293 -2.193 RESID 19 (Q): CA 53.000 53.000 56.706 -3.706 RESID 19 (Q): CB 26.500 26.500 29.194 -2.694 RESID 19 (Q): H 8.310 8.310 8.607 -0.297 RESID 20 (E): N 121.600 121.600 118.653 2.947 RESID 20 (E): HA 4.290 4.290 4.594 -0.304 RESID 20 (E): C 173.500 173.500 174.632 -1.132 RESID 20 (E): CA 53.900 53.900 55.348 -1.448 RESID 20 (E): CB 27.400 27.400 32.806 -5.406 RESID 20 (E): H 8.240 8.240 7.809 0.431 RESID 21 (K): N 122.900 122.900 122.407 0.493 RESID 21 (K): HA 4.180 4.180 4.147 0.033 RESID 21 (K): C 173.400 173.400 176.142 -2.742 RESID 21 (K): CA 53.300 53.300 57.120 -3.820 RESID 21 (K): CB 29.800 29.800 32.910 -3.111 RESID 21 (K): H 8.260 8.260 8.169 0.091 RESID 22 (K): N 124.000 124.000 126.761 -2.761 RESID 22 (K): HA 4.450 4.450 4.542 -0.092 RESID 22 (K): C 171.500 171.500 174.572 -3.072 RESID 22 (K): CA 51.200 51.200 54.473 -3.273 RESID 22 (K): CB 29.500 29.500 32.286 -2.786 RESID 22 (K): H 8.220 8.220 8.322 -0.102 RESID 23 (P): HA 4.290 4.290 4.447 -0.157 RESID 23 (P): CA 60.100 60.100 62.901 -2.801 RESID 23 (P): CB 29.200 29.200 32.156 -2.956 RESID 24 (L): N 122.700 122.700 119.155 3.545 RESID 24 (L): HA 4.160 4.160 4.629 -0.469 RESID 24 (L): C 174.400 174.400 176.121 -1.721 RESID 24 (L): CA 52.400 52.400 55.166 -2.766 RESID 24 (L): CB 39.600 39.600 42.116 -2.516 RESID 24 (L): H 8.270 8.270 8.212 0.058 RESID 25 (K): N 123.400 123.400 124.331 -0.931 RESID 25 (K): C 171.600 171.600 174.412 -2.812 RESID 25 (K): CA 50.900 50.900 53.239 -2.339 RESID 25 (K): CB 29.800 29.800 34.397 -4.597 RESID 25 (K): H 8.180 8.180 8.443 -0.263 RESID 28 (C): CA 46.000 46.000 59.915 -13.915 RESID 28 (C): CB 31.000 31.000 25.316 5.684 RESID 29 (A): N 123.800 123.800 127.843 -4.043 RESID 29 (A): HA 4.150 4.150 4.633 -0.483 RESID 29 (A): C 173.200 173.200 176.412 -3.212 RESID 29 (A): CA 49.700 49.700 51.190 -1.490 RESID 29 (A): CB 17.600 17.600 21.274 -3.674 RESID 29 (A): H 8.050 8.050 7.817 0.233 RESID 30 (S): N 112.800 112.800 115.554 -2.754 RESID 30 (S): HA 4.580 4.580 4.962 -0.382 RESID 30 (S): C 173.300 173.300 173.891 -0.591 RESID 30 (S): CA 52.600 52.600 56.308 -3.708 RESID 30 (S): CB 59.400 59.400 63.456 -4.056 RESID 30 (S): H 8.270 8.270 8.726 -0.456 RESID 31 (P): HA 4.160 4.160 4.305 -0.145 RESID 31 (P): CA 61.800 61.800 64.632 -2.832 RESID 31 (P): CB 29.300 29.300 31.954 -2.654 RESID 32 (E): N 119.100 119.100 118.357 0.743 RESID 32 (E): HA 4.060 4.060 3.998 0.062 RESID 32 (E): C 177.300 177.300 178.456 -1.156 RESID 32 (E): CA 56.900 56.900 59.254 -2.354 RESID 32 (E): CB 26.000 26.000 28.295 -2.295 RESID 32 (E): H 8.720 8.720 8.783 -0.063 RESID 33 (T): N 110.800 110.800 112.557 -1.757 RESID 33 (T): HA 4.040 4.040 4.065 -0.025 RESID 33 (T): C 176.000 176.000 176.503 -0.503 RESID 33 (T): CA 61.700 61.700 65.875 -4.175 RESID 33 (T): CB 64.100 64.100 68.782 -4.682 RESID 33 (T): H 7.620 7.620 8.116 -0.496 RESID 34 (K): N 127.100 127.100 122.505 4.595 RESID 34 (K): HA 2.920 2.920 3.787 -0.867 RESID 34 (K): C 174.300 174.300 178.466 -4.166 RESID 34 (K): CA 57.300 57.300 59.062 -1.762 RESID 34 (K): CB 30.000 30.000 31.753 -1.753 RESID 34 (K): H 7.740 7.740 7.868 -0.128 RESID 35 (K): N 118.500 118.500 118.688 -0.188 RESID 35 (K): HA 3.890 3.890 4.107 -0.217 RESID 35 (K): C 176.500 176.500 178.901 -2.401 RESID 35 (K): CA 56.700 56.700 58.782 -2.083 RESID 35 (K): CB 29.500 29.500 31.767 -2.267 RESID 35 (K): H 7.880 7.880 8.448 -0.568 RESID 36 (A): N 120.100 120.100 122.412 -2.312 RESID 36 (A): HA 4.040 4.040 4.181 -0.141 RESID 36 (A): C 177.600 177.600 179.481 -1.881 RESID 36 (A): CA 52.000 52.000 54.912 -2.912 RESID 36 (A): CB 15.400 15.400 18.372 -2.972 RESID 36 (A): H 7.490 7.490 8.056 -0.566 RESID 37 (R): N 118.500 118.500 119.500 -1.000 RESID 37 (R): HA 3.620 3.620 3.912 -0.292 RESID 37 (R): C 174.100 174.100 177.890 -3.790 RESID 37 (R): CA 56.600 56.600 59.958 -3.358 RESID 37 (R): CB 27.100 27.100 30.120 -3.020 RESID 37 (R): H 7.630 7.630 8.312 -0.682 RESID 38 (D): N 120.200 120.200 119.478 0.722 RESID 38 (D): HA 4.270 4.270 4.309 -0.039 RESID 38 (D): C 175.500 175.500 178.567 -3.067 RESID 38 (D): CA 54.700 54.700 57.283 -2.583 RESID 38 (D): CB 36.200 36.200 40.154 -3.954 RESID 38 (D): H 8.680 8.680 8.327 0.353 RESID 39 (A): N 121.100 121.100 122.282 -1.182 RESID 39 (A): HA 4.010 4.010 4.061 -0.051 RESID 39 (A): C 176.800 176.800 179.587 -2.787 RESID 39 (A): CA 52.100 52.100 55.337 -3.237 RESID 39 (A): CB 15.200 15.200 18.267 -3.067 RESID 39 (A): H 8.040 8.040 8.045 -0.005 RESID 40 (C): N 117.600 117.600 117.773 -0.173 RESID 40 (C): HA 4.180 4.180 4.173 0.007 RESID 40 (C): C 173.800 173.800 176.983 -3.183 RESID 40 (C): CA 57.900 57.900 63.003 -5.103 RESID 40 (C): CB 36.400 36.400 26.052 10.348 RESID 40 (C): H 7.340 7.340 8.203 -0.863 RESID 41 (I): N 121.500 121.500 120.719 0.781 RESID 41 (I): HA 3.050 3.050 3.851 -0.801 RESID 41 (I): C 176.100 176.100 178.424 -2.324 RESID 41 (I): CA 63.400 63.400 64.620 -1.220 RESID 41 (I): CB 35.300 35.300 37.852 -2.552 RESID 41 (I): H 8.230 8.230 8.430 -0.200 RESID 42 (I): N 119.200 119.200 119.894 -0.694 RESID 42 (I): HA 3.690 3.690 3.719 -0.029 RESID 42 (I): C 174.200 174.200 177.594 -3.394 RESID 42 (I): CA 61.300 61.300 64.533 -3.233 RESID 42 (I): CB 35.800 35.800 38.043 -2.243 RESID 42 (I): H 7.770 7.770 8.015 -0.245 RESID 43 (E): N 118.700 118.700 118.418 0.282 RESID 43 (E): HA 4.050 4.050 4.289 -0.239 RESID 43 (E): C 175.300 175.300 177.603 -2.303 RESID 43 (E): CA 56.300 56.300 58.348 -2.048 RESID 43 (E): CB 28.200 28.200 30.705 -2.505 RESID 43 (E): H 7.600 7.600 8.373 -0.773 RESID 44 (K): N 114.600 114.600 116.772 -2.172 RESID 44 (K): HA 4.450 4.450 4.632 -0.182 RESID 44 (K): C 174.500 174.500 176.705 -2.205 RESID 44 (K): CA 53.800 53.800 56.167 -2.367 RESID 44 (K): CB 32.700 32.700 35.328 -2.628 RESID 44 (K): H 8.860 8.860 8.226 0.634 RESID 45 (G): N 108.700 108.700 109.117 -0.417 RESID 45 (G): C 171.000 171.000 175.180 -4.180 RESID 45 (G): CA 41.300 41.300 44.449 -3.149 RESID 45 (G): H 7.690 7.690 7.768 -0.078 RESID 46 (E): N 120.800 120.800 122.323 -1.523 RESID 46 (E): HA 3.440 3.440 3.802 -0.362 RESID 46 (E): C 175.800 175.800 178.307 -2.507 RESID 46 (E): CA 58.300 58.300 59.607 -1.307 RESID 46 (E): CB 27.100 27.100 29.506 -2.406 RESID 46 (E): H 8.900 8.900 8.892 0.008 RESID 47 (E): N 118.700 118.700 118.246 0.454 RESID 47 (E): HA 3.940 3.940 4.063 -0.123 RESID 47 (E): C 174.300 174.300 177.589 -3.289 RESID 47 (E): CA 55.900 55.900 58.248 -2.348 RESID 47 (E): CB 25.500 25.500 28.763 -3.263 RESID 47 (E): H 9.530 9.530 8.690 0.840 RESID 48 (H): N 117.500 117.500 115.479 2.021 RESID 48 (H): HA 4.870 4.870 4.879 -0.009 RESID 48 (H): C 173.300 173.300 174.050 -0.750 RESID 48 (H): CA 53.100 53.100 54.399 -1.299 RESID 48 (H): CB 28.900 28.900 30.478 -1.578 RESID 48 (H): H 7.500 7.500 7.868 -0.368 RESID 49 (C): N 116.100 116.100 117.895 -1.795 RESID 49 (C): HA 5.050 5.050 4.914 0.136 RESID 49 (C): C 173.700 173.700 175.889 -2.189 RESID 49 (C): CA 51.700 51.700 58.190 -6.490 RESID 49 (C): CB 39.500 39.500 27.383 12.117 RESID 49 (C): H 7.460 7.460 7.679 -0.219 RESID 50 (G): N 112.900 112.900 110.179 2.721 RESID 50 (G): C 172.500 172.500 175.491 -2.991 RESID 50 (G): CA 45.300 45.300 47.443 -2.143 RESID 50 (G): H 9.150 9.150 8.695 0.455 RESID 51 (H): C 175.400 175.400 177.205 -1.805 RESID 51 (H): CA 56.400 56.400 57.191 -0.790 RESID 51 (H): CB 26.000 26.000 29.777 -3.777 RESID 52 (L): N 122.000 122.000 121.967 0.033 RESID 52 (L): HA 4.110 4.110 4.137 -0.027 RESID 52 (L): C 177.700 177.700 178.406 -0.706 RESID 52 (L): CA 53.800 53.800 57.318 -3.518 RESID 52 (L): CB 39.500 39.500 41.244 -1.744 RESID 52 (L): H 6.810 6.810 7.689 -0.879 RESID 53 (I): N 124.200 124.200 120.389 3.811 RESID 53 (I): HA 3.430 3.430 3.683 -0.253 RESID 53 (I): C 176.100 176.100 178.355 -2.255 RESID 53 (I): CA 63.200 63.200 66.038 -2.838 RESID 53 (I): CB 35.900 35.900 37.947 -2.047 RESID 53 (I): H 8.170 8.170 8.578 -0.408 RESID 54 (E): N 120.600 120.600 120.227 0.373 RESID 54 (E): HA 4.030 4.030 3.960 0.070 RESID 54 (E): C 175.400 175.400 178.669 -3.269 RESID 54 (E): CA 56.100 56.100 59.976 -3.876 RESID 54 (E): CB 26.000 26.000 29.696 -3.696 RESID 54 (E): H 8.380 8.380 8.218 0.162 RESID 55 (A): N 120.800 120.800 121.843 -1.043 RESID 55 (A): HA 4.120 4.120 4.014 0.106 RESID 55 (A): C 177.900 177.900 179.203 -1.303 RESID 55 (A): CA 52.200 52.200 55.287 -3.087 RESID 55 (A): CB 15.100 15.100 18.120 -3.021 RESID 55 (A): H 7.880 7.880 7.969 -0.089 RESID 56 (H): N 117.400 117.400 119.424 -2.024 RESID 56 (H): HA 4.300 4.300 4.230 0.070 RESID 56 (H): C 173.500 173.500 177.292 -3.792 RESID 56 (H): CA 57.000 57.000 59.998 -2.998 RESID 56 (H): CB 28.300 28.300 30.351 -2.051 RESID 56 (H): H 7.640 7.640 8.610 -0.970 RESID 57 (K): N 119.200 119.200 118.746 0.454 RESID 57 (K): HA 3.600 3.600 3.855 -0.255 RESID 57 (K): C 176.200 176.200 178.996 -2.796 RESID 57 (K): CA 57.600 57.600 59.489 -1.889 RESID 57 (K): CB 29.500 29.500 32.117 -2.617 RESID 57 (K): H 7.620 7.620 8.293 -0.673 RESID 58 (E): N 118.400 118.400 120.299 -1.899 RESID 58 (E): HA 3.970 3.970 4.026 -0.056 RESID 58 (E): C 176.200 176.200 178.937 -2.737 RESID 58 (E): CA 56.200 56.200 58.971 -2.771 RESID 58 (E): CB 26.300 26.300 29.267 -2.967 RESID 58 (E): H 8.490 8.490 8.313 0.177 RESID 59 (S): N 116.100 116.100 116.122 -0.022 RESID 59 (S): HA 4.150 4.150 4.175 -0.025 RESID 59 (S): CA 58.400 58.400 61.625 -3.225 RESID 59 (S): CB 60.300 60.300 63.233 -2.933 RESID 59 (S): H 7.790 7.790 8.089 -0.299 RESID 60 (M): N 117.500 117.500 119.160 -1.660 RESID 60 (M): HA 4.170 4.170 4.213 -0.043 RESID 60 (M): C 176.400 176.400 177.547 -1.147 RESID 60 (M): CA 54.400 54.400 56.378 -1.978 RESID 60 (M): CB 29.100 29.100 32.007 -2.906 RESID 60 (M): H 7.880 7.880 8.204 -0.324 RESID 61 (R): N 121.300 121.300 121.115 0.185 RESID 61 (R): HA 4.170 4.170 4.058 0.112 RESID 61 (R): C 177.500 177.500 178.049 -0.549 RESID 61 (R): CA 56.100 56.100 58.793 -2.693 RESID 61 (R): CB 27.500 27.500 30.111 -2.611 RESID 61 (R): H 8.290 8.290 8.261 0.029 RESID 62 (A): N 123.200 123.200 121.402 1.798 RESID 62 (A): HA 4.070 4.070 4.138 -0.068 RESID 62 (A): C 176.400 176.400 178.483 -2.083 RESID 62 (A): CA 51.500 51.500 53.757 -2.257 RESID 62 (A): CB 15.100 15.100 18.260 -3.160 RESID 62 (A): H 7.950 7.950 7.669 0.281 RESID 63 (L): N 117.500 117.500 116.673 0.827 RESID 63 (L): HA 4.200 4.200 4.016 0.184 RESID 63 (L): C 174.400 174.400 177.460 -3.060 RESID 63 (L): CA 52.900 52.900 54.600 -1.700 RESID 63 (L): CB 39.800 39.800 40.859 -1.059 RESID 63 (L): H 7.450 7.450 7.304 0.146 RESID 64 (G): N 106.300 106.300 107.865 -1.565 RESID 64 (G): C 171.400 171.400 174.876 -3.476 RESID 64 (G): CA 42.100 42.100 45.820 -3.720 RESID 64 (G): H 7.780 7.780 7.611 0.169 RESID 65 (F): N 119.800 119.800 115.357 4.443 RESID 65 (F): HA 4.470 4.470 4.922 -0.452 RESID 65 (F): C 172.300 172.300 174.716 -2.416 RESID 65 (F): CA 54.900 54.900 56.096 -1.196 RESID 65 (F): CB 36.900 36.900 38.736 -1.837 RESID 65 (F): H 7.840 7.840 7.717 0.123 RESID 66 (K): N 124.000 124.000 120.929 3.071 RESID 66 (K): HA 4.260 4.260 4.420 -0.160 RESID 66 (K): C 172.200 172.200 175.603 -3.403 RESID 66 (K): CA 53.200 53.200 56.993 -3.793 RESID 66 (K): CB 29.300 29.300 33.471 -4.171 RESID 66 (K): H 8.370 8.370 8.312 0.058 N HA C CA CB H RESID 5 (M): 3.322 ----- -3.836 -2.521 -2.011 -0.191 RESID 6 (P): ----- -0.092 ----- -2.777 -2.917 ----- RESID 7 (G): -2.920 ----- -4.356 -3.060 ----- -0.121 RESID 8 (L): 1.975 -0.136 -1.333 -2.500 -0.367 -0.266 RESID 9 (V): 3.197 -0.365 -2.315 -1.583 -2.958 0.213 RESID 10 (D): -2.966 -0.266 -2.469 -2.892 -1.927 -0.259 RESID 11 (S): -1.700 -0.474 -2.586 -1.928 -3.956 0.129 RESID 12 (N): 0.261 -0.924 -3.841 5.094 -2.135 -0.079 RESID 13 (P): ----- -0.268 ----- -2.455 -3.362 ----- RESID 14 (A): 1.333 -0.196 -3.322 -2.735 -3.880 0.079 RESID 16 (P): ----- -0.156 ----- -2.235 -1.619 ----- RESID 17 (E): 0.893 -0.170 -2.314 -1.252 -3.172 0.720 RESID 18 (S): 0.604 -0.065 -3.202 -3.021 -2.441 -0.121 RESID 19 (Q): -1.576 -0.217 -2.193 -3.706 -2.694 -0.297 RESID 20 (E): 2.947 -0.304 -1.132 -1.448 -5.406 0.431 RESID 21 (K): 0.493 0.033 -2.742 -3.820 -3.111 0.091 RESID 22 (K): -2.761 -0.092 -3.072 -3.273 -2.786 -0.102 RESID 23 (P): ----- -0.157 ----- -2.801 -2.956 ----- RESID 24 (L): 3.545 -0.469 -1.721 -2.766 -2.516 0.058 RESID 25 (K): -0.931 ----- -2.812 -2.339 -4.597 -0.263 RESID 28 (C): ----- ----- ----- -13.915 5.684 ----- RESID 29 (A): -4.043 -0.483 -3.212 -1.490 -3.674 0.233 RESID 30 (S): -2.754 -0.382 -0.591 -3.708 -4.056 -0.456 RESID 31 (P): ----- -0.145 ----- -2.832 -2.654 ----- RESID 32 (E): 0.743 0.062 -1.156 -2.354 -2.295 -0.063 RESID 33 (T): -1.757 -0.025 -0.503 -4.175 -4.682 -0.496 RESID 34 (K): 4.595 -0.867 -4.166 -1.762 -1.753 -0.128 RESID 35 (K): -0.188 -0.217 -2.401 -2.083 -2.267 -0.568 RESID 36 (A): -2.312 -0.141 -1.881 -2.912 -2.972 -0.566 RESID 37 (R): -1.000 -0.292 -3.790 -3.358 -3.020 -0.682 RESID 38 (D): 0.722 -0.039 -3.067 -2.583 -3.954 0.353 RESID 39 (A): -1.182 -0.051 -2.787 -3.237 -3.067 -0.005 RESID 40 (C): -0.173 0.007 -3.183 -5.103 10.348 -0.863 RESID 41 (I): 0.781 -0.801 -2.324 -1.220 -2.552 -0.200 RESID 42 (I): -0.694 -0.029 -3.394 -3.233 -2.243 -0.245 RESID 43 (E): 0.282 -0.239 -2.303 -2.048 -2.505 -0.773 RESID 44 (K): -2.172 -0.182 -2.205 -2.367 -2.628 0.634 RESID 45 (G): -0.417 ----- -4.180 -3.149 ----- -0.078 RESID 46 (E): -1.523 -0.362 -2.507 -1.307 -2.406 0.008 RESID 47 (E): 0.454 -0.123 -3.289 -2.348 -3.263 0.840 RESID 48 (H): 2.021 -0.009 -0.750 -1.299 -1.578 -0.368 RESID 49 (C): -1.795 0.136 -2.189 -6.490 12.117 -0.219 RESID 50 (G): 2.721 ----- -2.991 -2.143 ----- 0.455 RESID 51 (H): ----- ----- -1.805 -0.790 -3.777 ----- RESID 52 (L): 0.033 -0.027 -0.706 -3.518 -1.744 -0.879 RESID 53 (I): 3.811 -0.253 -2.255 -2.838 -2.047 -0.408 RESID 54 (E): 0.373 0.070 -3.269 -3.876 -3.696 0.162 RESID 55 (A): -1.043 0.106 -1.303 -3.087 -3.021 -0.089 RESID 56 (H): -2.024 0.070 -3.792 -2.998 -2.051 -0.970 RESID 57 (K): 0.454 -0.255 -2.796 -1.889 -2.617 -0.673 RESID 58 (E): -1.899 -0.056 -2.737 -2.771 -2.967 0.177 RESID 59 (S): -0.022 -0.025 ----- -3.225 -2.933 -0.299 RESID 60 (M): -1.660 -0.043 -1.147 -1.978 -2.906 -0.324 RESID 61 (R): 0.185 0.112 -0.549 -2.693 -2.611 0.029 RESID 62 (A): 1.798 -0.068 -2.083 -2.257 -3.160 0.281 RESID 63 (L): 0.827 0.184 -3.060 -1.700 -1.059 0.146 RESID 64 (G): -1.565 ----- -3.476 -3.720 ----- 0.169 RESID 65 (F): 4.443 -0.452 -2.416 -1.196 -1.837 0.123 RESID 66 (K): 3.071 -0.160 -3.403 -3.793 -4.171 0.058 DATA CS_STAT_INFO N RMS: 2.052 ppm Count: 53 Average Difference: -0.085 +/- 2.070 ppm DATA CS_STAT_INFO HA RMS: 0.308 ppm Count: 60 Average Difference: 0.126 +/- 0.284 ppm DATA CS_STAT_INFO C RMS: 2.693 ppm Count: 53 Average Difference: 2.503 +/- 1.002 ppm DATA CS_STAT_INFO CA RMS: 3.387 ppm Count: 60 Average Difference: 2.723 +/- 2.032 ppm DATA CS_STAT_INFO CB RMS: 3.676 ppm Count: 56 Average Difference: 2.181 +/- 2.985 ppm DATA CS_STAT_INFO HN RMS: 0.405 ppm Count: 53 Average Difference: 0.101 +/- 0.396 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 4 (T): N 117.400 117.400 114.137 3.263 RESID 4 (T): HA 4.130 4.130 4.224 -0.094 RESID 4 (T): C 170.800 170.800 173.999 -3.199 RESID 4 (T): CA 58.800 58.800 62.512 -3.712 RESID 4 (T): CB 67.000 67.000 69.141 -2.142 RESID 4 (T): H 7.980 7.980 8.335 -0.355 RESID 5 (M): N 124.400 124.400 125.301 -0.901 RESID 5 (M): C 171.200 171.200 174.927 -3.727 RESID 5 (M): CA 50.400 50.400 53.325 -2.925 RESID 5 (M): CB 29.600 29.600 32.698 -3.098 RESID 5 (M): H 8.250 8.250 8.177 0.073 RESID 6 (P): HA 4.280 4.280 4.410 -0.130 RESID 6 (P): CA 60.500 60.500 62.912 -2.412 RESID 6 (P): CB 29.200 29.200 32.111 -2.910 RESID 7 (G): N 109.000 109.000 109.286 -0.286 RESID 7 (G): C 171.200 171.200 175.018 -3.818 RESID 7 (G): CA 42.400 42.400 44.840 -2.440 RESID 7 (G): H 8.360 8.360 8.458 -0.098 RESID 8 (L): N 121.700 121.700 121.974 -0.274 RESID 8 (L): HA 4.260 4.260 4.498 -0.238 RESID 8 (L): C 174.600 174.600 176.782 -2.182 RESID 8 (L): CA 52.300 52.300 55.004 -2.704 RESID 8 (L): CB 39.400 39.400 39.514 -0.113 RESID 8 (L): H 7.920 7.920 8.266 -0.346 RESID 9 (V): N 120.900 120.900 119.519 1.381 RESID 9 (V): HA 3.980 3.980 4.468 -0.488 RESID 9 (V): C 172.900 172.900 174.698 -1.798 RESID 9 (V): CA 59.400 59.400 61.093 -1.693 RESID 9 (V): CB 30.000 30.000 34.773 -4.773 RESID 9 (V): H 8.050 8.050 7.781 0.269 RESID 10 (D): N 124.300 124.300 123.651 0.649 RESID 10 (D): HA 4.470 4.470 4.797 -0.327 RESID 10 (D): C 173.100 173.100 176.639 -3.539 RESID 10 (D): CA 51.500 51.500 53.334 -1.834 RESID 10 (D): CB 38.300 38.300 42.514 -4.214 RESID 10 (D): H 8.300 8.300 8.376 -0.076 RESID 11 (S): N 116.400 116.400 121.968 -5.568 RESID 11 (S): HA 4.290 4.290 4.426 -0.136 RESID 11 (S): C 171.200 171.200 173.513 -2.313 RESID 11 (S): CA 55.500 55.500 57.939 -2.439 RESID 11 (S): CB 60.900 60.900 62.347 -1.448 RESID 11 (S): H 8.130 8.130 8.591 -0.461 RESID 12 (N): N 121.600 121.600 122.202 -0.602 RESID 12 (N): HA 4.230 4.230 4.498 -0.268 RESID 12 (N): C 170.000 170.000 174.292 -4.292 RESID 12 (N): CA 56.500 56.500 52.777 3.723 RESID 12 (N): CB 36.000 36.000 38.821 -2.821 RESID 12 (N): H 8.360 8.360 7.696 0.664 RESID 13 (P): HA 4.290 4.290 4.412 -0.122 RESID 13 (P): CA 60.300 60.300 63.235 -2.935 RESID 13 (P): CB 29.200 29.200 32.324 -3.124 RESID 14 (A): N 125.700 125.700 126.030 -0.330 RESID 14 (A): HA 4.410 4.410 4.436 -0.026 RESID 14 (A): C 172.200 172.200 176.277 -4.077 RESID 14 (A): CA 47.500 47.500 50.733 -3.233 RESID 14 (A): CB 15.100 15.100 18.406 -3.306 RESID 14 (A): H 8.260 8.260 8.180 0.080 RESID 16 (P): HA 4.280 4.280 4.520 -0.240 RESID 16 (P): CA 60.500 60.500 63.195 -2.695 RESID 16 (P): CB 29.200 29.200 32.311 -3.111 RESID 17 (E): N 120.600 120.600 119.771 0.829 RESID 17 (E): HA 4.120 4.120 4.359 -0.239 RESID 17 (E): C 173.900 173.900 176.259 -2.359 RESID 17 (E): CA 54.100 54.100 56.486 -2.386 RESID 17 (E): CB 27.100 27.100 29.915 -2.815 RESID 17 (E): H 8.550 8.550 8.776 -0.226 RESID 18 (S): N 116.400 116.400 114.674 1.726 RESID 18 (S): HA 4.310 4.310 4.497 -0.187 RESID 18 (S): C 171.900 171.900 174.829 -2.929 RESID 18 (S): CA 55.600 55.600 57.917 -2.317 RESID 18 (S): CB 60.800 60.800 63.479 -2.679 RESID 18 (S): H 8.240 8.240 7.837 0.403 RESID 19 (Q): N 122.300 122.300 122.176 0.124 RESID 19 (Q): HA 4.200 4.200 4.339 -0.139 RESID 19 (Q): C 173.100 173.100 175.150 -2.050 RESID 19 (Q): CA 53.000 53.000 56.208 -3.208 RESID 19 (Q): CB 26.500 26.500 29.487 -2.987 RESID 19 (Q): H 8.310 8.310 7.884 0.426 RESID 20 (E): N 121.600 121.600 123.089 -1.489 RESID 20 (E): HA 4.290 4.290 4.509 -0.219 RESID 20 (E): C 173.500 173.500 175.362 -1.862 RESID 20 (E): CA 53.900 53.900 55.355 -1.455 RESID 20 (E): CB 27.400 27.400 31.801 -4.401 RESID 20 (E): H 8.240 8.240 8.510 -0.270 RESID 21 (K): N 122.900 122.900 122.419 0.481 RESID 21 (K): HA 4.180 4.180 4.285 -0.105 RESID 21 (K): C 173.400 173.400 176.123 -2.723 RESID 21 (K): CA 53.300 53.300 56.726 -3.426 RESID 21 (K): CB 29.800 29.800 32.959 -3.159 RESID 21 (K): H 8.260 8.260 8.050 0.210 RESID 22 (K): N 124.000 124.000 125.092 -1.092 RESID 22 (K): HA 4.450 4.450 4.732 -0.282 RESID 22 (K): C 171.500 171.500 174.499 -2.999 RESID 22 (K): CA 51.200 51.200 54.279 -3.079 RESID 22 (K): CB 29.500 29.500 32.678 -3.179 RESID 22 (K): H 8.220 8.220 8.737 -0.517 RESID 23 (P): HA 4.290 4.290 4.509 -0.219 RESID 23 (P): CA 60.100 60.100 62.808 -2.708 RESID 23 (P): CB 29.200 29.200 32.326 -3.126 RESID 24 (L): N 122.700 122.700 122.137 0.563 RESID 24 (L): HA 4.160 4.160 4.535 -0.375 RESID 24 (L): C 174.400 174.400 177.255 -2.855 RESID 24 (L): CA 52.400 52.400 53.821 -1.421 RESID 24 (L): CB 39.600 39.600 42.903 -3.303 RESID 24 (L): H 8.270 8.270 8.226 0.044 RESID 25 (K): N 123.400 123.400 123.699 -0.299 RESID 25 (K): C 171.600 171.600 174.999 -3.399 RESID 25 (K): CA 50.900 50.900 55.113 -4.213 RESID 25 (K): CB 29.800 29.800 31.940 -2.140 RESID 25 (K): H 8.180 8.180 8.324 -0.144 RESID 28 (C): CA 46.000 46.000 59.432 -13.432 RESID 28 (C): CB 31.000 31.000 25.890 5.110 RESID 29 (A): N 123.800 123.800 122.916 0.884 RESID 29 (A): HA 4.150 4.150 4.560 -0.410 RESID 29 (A): C 173.200 173.200 176.621 -3.421 RESID 29 (A): CA 49.700 49.700 51.453 -1.753 RESID 29 (A): CB 17.600 17.600 20.229 -2.629 RESID 29 (A): H 8.050 8.050 7.809 0.241 RESID 30 (S): N 112.800 112.800 115.162 -2.362 RESID 30 (S): HA 4.580 4.580 4.829 -0.249 RESID 30 (S): C 173.300 173.300 173.782 -0.482 RESID 30 (S): CA 52.600 52.600 56.317 -3.717 RESID 30 (S): CB 59.400 59.400 62.631 -3.231 RESID 30 (S): H 8.270 8.270 8.377 -0.107 RESID 31 (P): HA 4.160 4.160 4.349 -0.189 RESID 31 (P): CA 61.800 61.800 64.736 -2.936 RESID 31 (P): CB 29.300 29.300 32.000 -2.700 RESID 32 (E): N 119.100 119.100 118.198 0.902 RESID 32 (E): HA 4.060 4.060 4.078 -0.018 RESID 32 (E): C 177.300 177.300 178.197 -0.897 RESID 32 (E): CA 56.900 56.900 60.348 -3.448 RESID 32 (E): CB 26.000 26.000 28.701 -2.700 RESID 32 (E): H 8.720 8.720 8.876 -0.156 RESID 33 (T): N 110.800 110.800 112.216 -1.416 RESID 33 (T): HA 4.040 4.040 4.057 -0.017 RESID 33 (T): C 176.000 176.000 176.404 -0.404 RESID 33 (T): CA 61.700 61.700 65.581 -3.881 RESID 33 (T): CB 64.100 64.100 67.896 -3.796 RESID 33 (T): H 7.620 7.620 7.983 -0.363 RESID 34 (K): N 127.100 127.100 122.774 4.326 RESID 34 (K): HA 2.920 2.920 3.913 -0.993 RESID 34 (K): C 174.300 174.300 178.617 -4.317 RESID 34 (K): CA 57.300 57.300 59.233 -1.933 RESID 34 (K): CB 30.000 30.000 31.764 -1.764 RESID 34 (K): H 7.740 7.740 7.303 0.437 RESID 35 (K): N 118.500 118.500 118.417 0.083 RESID 35 (K): HA 3.890 3.890 4.093 -0.203 RESID 35 (K): C 176.500 176.500 178.968 -2.468 RESID 35 (K): CA 56.700 56.700 59.049 -2.349 RESID 35 (K): CB 29.500 29.500 31.914 -2.414 RESID 35 (K): H 7.880 7.880 8.075 -0.195 RESID 36 (A): N 120.100 120.100 121.876 -1.776 RESID 36 (A): HA 4.040 4.040 4.314 -0.274 RESID 36 (A): C 177.600 177.600 179.827 -2.227 RESID 36 (A): CA 52.000 52.000 54.748 -2.748 RESID 36 (A): CB 15.400 15.400 18.491 -3.091 RESID 36 (A): H 7.490 7.490 8.343 -0.853 RESID 37 (R): N 118.500 118.500 120.042 -1.542 RESID 37 (R): HA 3.620 3.620 4.096 -0.476 RESID 37 (R): C 174.100 174.100 177.997 -3.897 RESID 37 (R): CA 56.600 56.600 59.142 -2.542 RESID 37 (R): CB 27.100 27.100 29.855 -2.755 RESID 37 (R): H 7.630 7.630 8.523 -0.893 RESID 38 (D): N 120.200 120.200 119.556 0.644 RESID 38 (D): HA 4.270 4.270 4.329 -0.059 RESID 38 (D): C 175.500 175.500 178.681 -3.181 RESID 38 (D): CA 54.700 54.700 57.418 -2.718 RESID 38 (D): CB 36.200 36.200 40.178 -3.978 RESID 38 (D): H 8.680 8.680 8.314 0.366 RESID 39 (A): N 121.100 121.100 121.954 -0.854 RESID 39 (A): HA 4.010 4.010 3.977 0.033 RESID 39 (A): C 176.800 176.800 178.992 -2.192 RESID 39 (A): CA 52.100 52.100 55.691 -3.591 RESID 39 (A): CB 15.200 15.200 18.379 -3.179 RESID 39 (A): H 8.040 8.040 8.106 -0.066 RESID 40 (C): N 117.600 117.600 117.843 -0.243 RESID 40 (C): HA 4.180 4.180 4.237 -0.057 RESID 40 (C): C 173.800 173.800 176.980 -3.180 RESID 40 (C): CA 57.900 57.900 62.844 -4.944 RESID 40 (C): CB 36.400 36.400 26.081 10.319 RESID 40 (C): H 7.340 7.340 8.161 -0.821 RESID 41 (I): N 121.500 121.500 121.142 0.358 RESID 41 (I): HA 3.050 3.050 3.798 -0.748 RESID 41 (I): C 176.100 176.100 178.464 -2.364 RESID 41 (I): CA 63.400 63.400 64.493 -1.093 RESID 41 (I): CB 35.300 35.300 37.728 -2.429 RESID 41 (I): H 8.230 8.230 8.535 -0.305 RESID 42 (I): N 119.200 119.200 120.039 -0.839 RESID 42 (I): HA 3.690 3.690 3.757 -0.067 RESID 42 (I): C 174.200 174.200 177.802 -3.602 RESID 42 (I): CA 61.300 61.300 64.874 -3.574 RESID 42 (I): CB 35.800 35.800 37.981 -2.181 RESID 42 (I): H 7.770 7.770 8.421 -0.651 RESID 43 (E): N 118.700 118.700 118.873 -0.173 RESID 43 (E): HA 4.050 4.050 4.264 -0.214 RESID 43 (E): C 175.300 175.300 177.682 -2.382 RESID 43 (E): CA 56.300 56.300 58.536 -2.236 RESID 43 (E): CB 28.200 28.200 30.358 -2.159 RESID 43 (E): H 7.600 7.600 8.245 -0.645 RESID 44 (K): N 114.600 114.600 115.899 -1.299 RESID 44 (K): HA 4.450 4.450 4.488 -0.038 RESID 44 (K): C 174.500 174.500 176.123 -1.623 RESID 44 (K): CA 53.800 53.800 56.454 -2.654 RESID 44 (K): CB 32.700 32.700 35.299 -2.599 RESID 44 (K): H 8.860 8.860 8.301 0.559 RESID 45 (G): N 108.700 108.700 108.489 0.211 RESID 45 (G): C 171.000 171.000 175.191 -4.191 RESID 45 (G): CA 41.300 41.300 44.529 -3.229 RESID 45 (G): H 7.690 7.690 8.123 -0.433 RESID 46 (E): N 120.800 120.800 122.901 -2.101 RESID 46 (E): HA 3.440 3.440 3.856 -0.416 RESID 46 (E): C 175.800 175.800 178.620 -2.820 RESID 46 (E): CA 58.300 58.300 60.064 -1.764 RESID 46 (E): CB 27.100 27.100 29.665 -2.565 RESID 46 (E): H 8.900 8.900 8.952 -0.052 RESID 47 (E): N 118.700 118.700 117.539 1.161 RESID 47 (E): HA 3.940 3.940 4.112 -0.172 RESID 47 (E): C 174.300 174.300 177.559 -3.259 RESID 47 (E): CA 55.900 55.900 57.904 -2.004 RESID 47 (E): CB 25.500 25.500 29.202 -3.702 RESID 47 (E): H 9.530 9.530 8.794 0.736 RESID 48 (H): N 117.500 117.500 115.037 2.463 RESID 48 (H): HA 4.870 4.870 4.858 0.012 RESID 48 (H): C 173.300 173.300 175.152 -1.852 RESID 48 (H): CA 53.100 53.100 56.468 -3.368 RESID 48 (H): CB 28.900 28.900 30.745 -1.845 RESID 48 (H): H 7.500 7.500 7.894 -0.394 RESID 49 (C): N 116.100 116.100 118.561 -2.461 RESID 49 (C): HA 5.050 5.050 4.956 0.094 RESID 49 (C): C 173.700 173.700 176.100 -2.400 RESID 49 (C): CA 51.700 51.700 58.129 -6.429 RESID 49 (C): CB 39.500 39.500 27.139 12.361 RESID 49 (C): H 7.460 7.460 7.742 -0.282 RESID 50 (G): N 112.900 112.900 110.414 2.486 RESID 50 (G): C 172.500 172.500 175.408 -2.908 RESID 50 (G): CA 45.300 45.300 47.219 -1.919 RESID 50 (G): H 9.150 9.150 8.815 0.335 RESID 51 (H): C 175.400 175.400 177.454 -2.054 RESID 51 (H): CA 56.400 56.400 59.166 -2.766 RESID 51 (H): CB 26.000 26.000 29.541 -3.542 RESID 52 (L): N 122.000 122.000 120.592 1.408 RESID 52 (L): HA 4.110 4.110 3.848 0.262 RESID 52 (L): C 177.700 177.700 178.492 -0.792 RESID 52 (L): CA 53.800 53.800 57.324 -3.524 RESID 52 (L): CB 39.500 39.500 40.749 -1.249 RESID 52 (L): H 6.810 6.810 8.097 -1.287 RESID 53 (I): N 124.200 124.200 118.819 5.381 RESID 53 (I): HA 3.430 3.430 3.576 -0.146 RESID 53 (I): C 176.100 176.100 178.401 -2.301 RESID 53 (I): CA 63.200 63.200 64.933 -1.733 RESID 53 (I): CB 35.900 35.900 37.542 -1.642 RESID 53 (I): H 8.170 8.170 7.460 0.710 RESID 54 (E): N 120.600 120.600 120.337 0.263 RESID 54 (E): HA 4.030 4.030 3.833 0.197 RESID 54 (E): C 175.400 175.400 178.648 -3.248 RESID 54 (E): CA 56.100 56.100 59.900 -3.800 RESID 54 (E): CB 26.000 26.000 29.507 -3.507 RESID 54 (E): H 8.380 8.380 8.199 0.181 RESID 55 (A): N 120.800 120.800 121.530 -0.730 RESID 55 (A): HA 4.120 4.120 4.009 0.111 RESID 55 (A): C 177.900 177.900 179.857 -1.957 RESID 55 (A): CA 52.200 52.200 55.109 -2.909 RESID 55 (A): CB 15.100 15.100 18.505 -3.405 RESID 55 (A): H 7.880 7.880 7.789 0.091 RESID 56 (H): N 117.400 117.400 117.281 0.119 RESID 56 (H): HA 4.300 4.300 4.332 -0.032 RESID 56 (H): C 173.500 173.500 178.025 -4.525 RESID 56 (H): CA 57.000 57.000 58.573 -1.573 RESID 56 (H): CB 28.300 28.300 30.088 -1.788 RESID 56 (H): H 7.640 7.640 8.015 -0.375 RESID 57 (K): N 119.200 119.200 120.672 -1.472 RESID 57 (K): HA 3.600 3.600 4.031 -0.431 RESID 57 (K): C 176.200 176.200 178.810 -2.610 RESID 57 (K): CA 57.600 57.600 59.798 -2.198 RESID 57 (K): CB 29.500 29.500 32.139 -2.639 RESID 57 (K): H 7.620 7.620 8.624 -1.004 RESID 58 (E): N 118.400 118.400 119.788 -1.388 RESID 58 (E): HA 3.970 3.970 4.136 -0.166 RESID 58 (E): C 176.200 176.200 178.869 -2.669 RESID 58 (E): CA 56.200 56.200 58.808 -2.608 RESID 58 (E): CB 26.300 26.300 29.326 -3.026 RESID 58 (E): H 8.490 8.490 8.275 0.215 RESID 59 (S): N 116.100 116.100 116.440 -0.340 RESID 59 (S): HA 4.150 4.150 4.190 -0.040 RESID 59 (S): CA 58.400 58.400 61.500 -3.100 RESID 59 (S): CB 60.300 60.300 63.227 -2.927 RESID 59 (S): H 7.790 7.790 8.315 -0.525 RESID 60 (M): N 117.500 117.500 119.251 -1.751 RESID 60 (M): HA 4.170 4.170 4.159 0.011 RESID 60 (M): C 176.400 176.400 178.008 -1.608 RESID 60 (M): CA 54.400 54.400 56.185 -1.785 RESID 60 (M): CB 29.100 29.100 31.257 -2.157 RESID 60 (M): H 7.880 7.880 7.998 -0.118 RESID 61 (R): N 121.300 121.300 120.512 0.788 RESID 61 (R): HA 4.170 4.170 4.053 0.117 RESID 61 (R): C 177.500 177.500 178.771 -1.271 RESID 61 (R): CA 56.100 56.100 59.033 -2.933 RESID 61 (R): CB 27.500 27.500 30.039 -2.539 RESID 61 (R): H 8.290 8.290 8.432 -0.142 RESID 62 (A): N 123.200 123.200 122.947 0.253 RESID 62 (A): HA 4.070 4.070 4.135 -0.065 RESID 62 (A): C 176.400 176.400 178.475 -2.075 RESID 62 (A): CA 51.500 51.500 54.237 -2.737 RESID 62 (A): CB 15.100 15.100 18.342 -3.242 RESID 62 (A): H 7.950 7.950 7.857 0.093 RESID 63 (L): N 117.500 117.500 117.460 0.040 RESID 63 (L): HA 4.200 4.200 4.252 -0.052 RESID 63 (L): C 174.400 174.400 177.134 -2.734 RESID 63 (L): CA 52.900 52.900 53.977 -1.077 RESID 63 (L): CB 39.800 39.800 40.337 -0.537 RESID 63 (L): H 7.450 7.450 7.159 0.291 RESID 64 (G): N 106.300 106.300 108.118 -1.818 RESID 64 (G): C 171.400 171.400 174.978 -3.578 RESID 64 (G): CA 42.100 42.100 46.023 -3.924 RESID 64 (G): H 7.780 7.780 7.753 0.027 RESID 65 (F): N 119.800 119.800 115.741 4.059 RESID 65 (F): HA 4.470 4.470 4.929 -0.459 RESID 65 (F): C 172.300 172.300 174.984 -2.684 RESID 65 (F): CA 54.900 54.900 55.935 -1.035 RESID 65 (F): CB 36.900 36.900 38.786 -1.887 RESID 65 (F): H 7.840 7.840 7.523 0.317 RESID 66 (K): N 124.000 124.000 120.395 3.605 RESID 66 (K): HA 4.260 4.260 4.457 -0.197 RESID 66 (K): C 172.200 172.200 175.612 -3.412 RESID 66 (K): CA 53.200 53.200 57.124 -3.924 RESID 66 (K): CB 29.300 29.300 33.699 -4.399 RESID 66 (K): H 8.370 8.370 8.324 0.046 N HA C CA CB H RESID 5 (M): -0.901 ----- -3.727 -2.925 -3.098 0.073 RESID 6 (P): ----- -0.130 ----- -2.412 -2.910 ----- RESID 7 (G): -0.286 ----- -3.818 -2.440 ----- -0.098 RESID 8 (L): -0.274 -0.238 -2.182 -2.704 -0.113 -0.346 RESID 9 (V): 1.381 -0.488 -1.798 -1.693 -4.773 0.269 RESID 10 (D): 0.649 -0.327 -3.539 -1.834 -4.214 -0.076 RESID 11 (S): -5.568 -0.136 -2.313 -2.439 -1.448 -0.461 RESID 12 (N): -0.602 -0.268 -4.292 3.723 -2.821 0.664 RESID 13 (P): ----- -0.122 ----- -2.935 -3.124 ----- RESID 14 (A): -0.330 -0.026 -4.077 -3.233 -3.306 0.080 RESID 16 (P): ----- -0.240 ----- -2.695 -3.111 ----- RESID 17 (E): 0.829 -0.239 -2.359 -2.386 -2.815 -0.226 RESID 18 (S): 1.726 -0.187 -2.929 -2.317 -2.679 0.403 RESID 19 (Q): 0.124 -0.139 -2.050 -3.208 -2.987 0.426 RESID 20 (E): -1.489 -0.219 -1.862 -1.455 -4.401 -0.270 RESID 21 (K): 0.481 -0.105 -2.723 -3.426 -3.159 0.210 RESID 22 (K): -1.092 -0.282 -2.999 -3.079 -3.179 -0.517 RESID 23 (P): ----- -0.219 ----- -2.708 -3.126 ----- RESID 24 (L): 0.563 -0.375 -2.855 -1.421 -3.303 0.044 RESID 25 (K): -0.299 ----- -3.399 -4.213 -2.140 -0.144 RESID 28 (C): ----- ----- ----- -13.432 5.110 ----- RESID 29 (A): 0.884 -0.410 -3.421 -1.753 -2.629 0.241 RESID 30 (S): -2.362 -0.249 -0.482 -3.717 -3.231 -0.107 RESID 31 (P): ----- -0.189 ----- -2.936 -2.700 ----- RESID 32 (E): 0.902 -0.018 -0.897 -3.448 -2.700 -0.156 RESID 33 (T): -1.416 -0.017 -0.404 -3.881 -3.796 -0.363 RESID 34 (K): 4.326 -0.993 -4.317 -1.933 -1.764 0.437 RESID 35 (K): 0.083 -0.203 -2.468 -2.349 -2.414 -0.195 RESID 36 (A): -1.776 -0.274 -2.227 -2.748 -3.091 -0.853 RESID 37 (R): -1.542 -0.476 -3.897 -2.542 -2.755 -0.893 RESID 38 (D): 0.644 -0.059 -3.181 -2.718 -3.978 0.366 RESID 39 (A): -0.854 0.033 -2.192 -3.591 -3.179 -0.066 RESID 40 (C): -0.243 -0.057 -3.180 -4.944 10.319 -0.821 RESID 41 (I): 0.358 -0.748 -2.364 -1.093 -2.429 -0.305 RESID 42 (I): -0.839 -0.067 -3.602 -3.574 -2.181 -0.651 RESID 43 (E): -0.173 -0.214 -2.382 -2.236 -2.159 -0.645 RESID 44 (K): -1.299 -0.038 -1.623 -2.654 -2.599 0.559 RESID 45 (G): 0.211 ----- -4.191 -3.229 ----- -0.433 RESID 46 (E): -2.101 -0.416 -2.820 -1.764 -2.565 -0.052 RESID 47 (E): 1.161 -0.172 -3.259 -2.004 -3.702 0.736 RESID 48 (H): 2.463 0.012 -1.852 -3.368 -1.845 -0.394 RESID 49 (C): -2.461 0.094 -2.400 -6.429 12.361 -0.282 RESID 50 (G): 2.486 ----- -2.908 -1.919 ----- 0.335 RESID 51 (H): ----- ----- -2.054 -2.766 -3.542 ----- RESID 52 (L): 1.408 0.262 -0.792 -3.524 -1.249 -1.287 RESID 53 (I): 5.381 -0.146 -2.301 -1.733 -1.642 0.710 RESID 54 (E): 0.263 0.197 -3.248 -3.800 -3.507 0.181 RESID 55 (A): -0.730 0.111 -1.957 -2.909 -3.405 0.091 RESID 56 (H): 0.119 -0.032 -4.525 -1.573 -1.788 -0.375 RESID 57 (K): -1.472 -0.431 -2.610 -2.198 -2.639 -1.004 RESID 58 (E): -1.388 -0.166 -2.669 -2.608 -3.026 0.215 RESID 59 (S): -0.340 -0.040 ----- -3.100 -2.927 -0.525 RESID 60 (M): -1.751 0.011 -1.608 -1.785 -2.157 -0.118 RESID 61 (R): 0.788 0.117 -1.271 -2.933 -2.539 -0.142 RESID 62 (A): 0.253 -0.065 -2.075 -2.737 -3.242 0.093 RESID 63 (L): 0.040 -0.052 -2.734 -1.077 -0.537 0.291 RESID 64 (G): -1.818 ----- -3.578 -3.924 ----- 0.027 RESID 65 (F): 4.059 -0.459 -2.684 -1.035 -1.887 0.317 RESID 66 (K): 3.605 -0.197 -3.412 -3.924 -4.399 0.046 DATA CS_STAT_INFO N RMS: 1.877 ppm Count: 53 Average Difference: -0.095 +/- 1.893 ppm DATA CS_STAT_INFO HA RMS: 0.289 ppm Count: 60 Average Difference: 0.123 +/- 0.264 ppm DATA CS_STAT_INFO C RMS: 2.840 ppm Count: 53 Average Difference: 2.674 +/- 0.968 ppm DATA CS_STAT_INFO CA RMS: 3.387 ppm Count: 60 Average Difference: 2.823 +/- 1.887 ppm DATA CS_STAT_INFO CB RMS: 3.623 ppm Count: 56 Average Difference: 2.130 +/- 2.958 ppm DATA CS_STAT_INFO HN RMS: 0.452 ppm Count: 53 Average Difference: 0.101 +/- 0.445 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 4 (T): N 117.400 117.400 116.843 0.557 RESID 4 (T): HA 4.130 4.130 4.584 -0.454 RESID 4 (T): C 170.800 170.800 174.273 -3.473 RESID 4 (T): CA 58.800 58.800 61.035 -2.235 RESID 4 (T): CB 67.000 67.000 69.840 -2.840 RESID 4 (T): H 7.980 7.980 8.197 -0.217 RESID 5 (M): N 124.400 124.400 123.772 0.628 RESID 5 (M): C 171.200 171.200 174.253 -3.053 RESID 5 (M): CA 50.400 50.400 53.942 -3.542 RESID 5 (M): CB 29.600 29.600 31.160 -1.560 RESID 5 (M): H 8.250 8.250 8.381 -0.131 RESID 6 (P): HA 4.280 4.280 4.534 -0.254 RESID 6 (P): CA 60.500 60.500 62.678 -2.178 RESID 6 (P): CB 29.200 29.200 32.755 -3.555 RESID 7 (G): N 109.000 109.000 110.416 -1.416 RESID 7 (G): C 171.200 171.200 174.326 -3.126 RESID 7 (G): CA 42.400 42.400 44.872 -2.472 RESID 7 (G): H 8.360 8.360 8.595 -0.235 RESID 8 (L): N 121.700 121.700 122.044 -0.344 RESID 8 (L): HA 4.260 4.260 4.361 -0.101 RESID 8 (L): C 174.600 174.600 176.413 -1.813 RESID 8 (L): CA 52.300 52.300 54.279 -1.979 RESID 8 (L): CB 39.400 39.400 38.995 0.405 RESID 8 (L): H 7.920 7.920 8.202 -0.282 RESID 9 (V): N 120.900 120.900 119.154 1.746 RESID 9 (V): HA 3.980 3.980 4.435 -0.455 RESID 9 (V): C 172.900 172.900 175.393 -2.493 RESID 9 (V): CA 59.400 59.400 61.171 -1.771 RESID 9 (V): CB 30.000 30.000 33.258 -3.258 RESID 9 (V): H 8.050 8.050 7.782 0.268 RESID 10 (D): N 124.300 124.300 128.416 -4.116 RESID 10 (D): HA 4.470 4.470 4.922 -0.452 RESID 10 (D): C 173.100 173.100 175.890 -2.790 RESID 10 (D): CA 51.500 51.500 54.675 -3.175 RESID 10 (D): CB 38.300 38.300 40.899 -2.599 RESID 10 (D): H 8.300 8.300 8.702 -0.402 RESID 11 (S): N 116.400 116.400 116.797 -0.397 RESID 11 (S): HA 4.290 4.290 4.479 -0.189 RESID 11 (S): C 171.200 171.200 174.793 -3.593 RESID 11 (S): CA 55.500 55.500 57.812 -2.312 RESID 11 (S): CB 60.900 60.900 63.929 -3.029 RESID 11 (S): H 8.130 8.130 8.432 -0.302 RESID 12 (N): N 121.600 121.600 123.592 -1.992 RESID 12 (N): HA 4.230 4.230 4.852 -0.622 RESID 12 (N): C 170.000 170.000 173.983 -3.983 RESID 12 (N): CA 56.500 56.500 51.983 4.517 RESID 12 (N): CB 36.000 36.000 38.804 -2.804 RESID 12 (N): H 8.360 8.360 8.144 0.216 RESID 13 (P): HA 4.290 4.290 4.378 -0.088 RESID 13 (P): CA 60.300 60.300 62.571 -2.271 RESID 13 (P): CB 29.200 29.200 32.275 -3.075 RESID 14 (A): N 125.700 125.700 124.322 1.378 RESID 14 (A): HA 4.410 4.410 4.287 0.123 RESID 14 (A): C 172.200 172.200 176.735 -4.535 RESID 14 (A): CA 47.500 47.500 51.055 -3.555 RESID 14 (A): CB 15.100 15.100 18.775 -3.675 RESID 14 (A): H 8.260 8.260 8.277 -0.017 RESID 16 (P): HA 4.280 4.280 4.522 -0.242 RESID 16 (P): CA 60.500 60.500 62.697 -2.197 RESID 16 (P): CB 29.200 29.200 32.438 -3.238 RESID 17 (E): N 120.600 120.600 122.109 -1.509 RESID 17 (E): HA 4.120 4.120 4.197 -0.077 RESID 17 (E): C 173.900 173.900 176.238 -2.338 RESID 17 (E): CA 54.100 54.100 56.867 -2.767 RESID 17 (E): CB 27.100 27.100 30.225 -3.125 RESID 17 (E): H 8.550 8.550 8.572 -0.022 RESID 18 (S): N 116.400 116.400 119.606 -3.206 RESID 18 (S): HA 4.310 4.310 4.598 -0.288 RESID 18 (S): C 171.900 171.900 173.686 -1.786 RESID 18 (S): CA 55.600 55.600 57.268 -1.668 RESID 18 (S): CB 60.800 60.800 64.229 -3.429 RESID 18 (S): H 8.240 8.240 8.510 -0.270 RESID 19 (Q): N 122.300 122.300 121.323 0.977 RESID 19 (Q): HA 4.200 4.200 4.321 -0.121 RESID 19 (Q): C 173.100 173.100 176.175 -3.075 RESID 19 (Q): CA 53.000 53.000 56.295 -3.295 RESID 19 (Q): CB 26.500 26.500 28.332 -1.832 RESID 19 (Q): H 8.310 8.310 8.470 -0.160 RESID 20 (E): N 121.600 121.600 123.060 -1.460 RESID 20 (E): HA 4.290 4.290 4.523 -0.233 RESID 20 (E): C 173.500 173.500 175.866 -2.366 RESID 20 (E): CA 53.900 53.900 55.467 -1.567 RESID 20 (E): CB 27.400 27.400 32.293 -4.893 RESID 20 (E): H 8.240 8.240 8.458 -0.218 RESID 21 (K): N 122.900 122.900 122.060 0.840 RESID 21 (K): HA 4.180 4.180 4.379 -0.199 RESID 21 (K): C 173.400 173.400 175.795 -2.395 RESID 21 (K): CA 53.300 53.300 56.664 -3.364 RESID 21 (K): CB 29.800 29.800 33.015 -3.215 RESID 21 (K): H 8.260 8.260 8.167 0.093 RESID 22 (K): N 124.000 124.000 122.128 1.872 RESID 22 (K): HA 4.450 4.450 4.717 -0.267 RESID 22 (K): C 171.500 171.500 174.670 -3.170 RESID 22 (K): CA 51.200 51.200 54.173 -2.974 RESID 22 (K): CB 29.500 29.500 32.182 -2.682 RESID 22 (K): H 8.220 8.220 8.146 0.074 RESID 23 (P): HA 4.290 4.290 4.316 -0.026 RESID 23 (P): CA 60.100 60.100 63.155 -3.055 RESID 23 (P): CB 29.200 29.200 32.160 -2.961 RESID 24 (L): N 122.700 122.700 122.827 -0.127 RESID 24 (L): HA 4.160 4.160 4.465 -0.305 RESID 24 (L): C 174.400 174.400 177.451 -3.051 RESID 24 (L): CA 52.400 52.400 54.644 -2.244 RESID 24 (L): CB 39.600 39.600 42.639 -3.039 RESID 24 (L): H 8.270 8.270 8.232 0.038 RESID 25 (K): N 123.400 123.400 124.471 -1.071 RESID 25 (K): C 171.600 171.600 174.988 -3.388 RESID 25 (K): CA 50.900 50.900 54.725 -3.825 RESID 25 (K): CB 29.800 29.800 32.417 -2.617 RESID 25 (K): H 8.180 8.180 8.363 -0.183 RESID 28 (C): CA 46.000 46.000 60.086 -14.086 RESID 28 (C): CB 31.000 31.000 27.410 3.591 RESID 29 (A): N 123.800 123.800 122.695 1.105 RESID 29 (A): HA 4.150 4.150 4.530 -0.380 RESID 29 (A): C 173.200 173.200 175.377 -2.177 RESID 29 (A): CA 49.700 49.700 51.417 -1.717 RESID 29 (A): CB 17.600 17.600 20.548 -2.948 RESID 29 (A): H 8.050 8.050 7.727 0.323 RESID 30 (S): N 112.800 112.800 113.628 -0.828 RESID 30 (S): HA 4.580 4.580 4.926 -0.346 RESID 30 (S): C 173.300 173.300 174.310 -1.010 RESID 30 (S): CA 52.600 52.600 54.634 -2.034 RESID 30 (S): CB 59.400 59.400 62.992 -3.592 RESID 30 (S): H 8.270 8.270 8.593 -0.323 RESID 31 (P): HA 4.160 4.160 4.213 -0.053 RESID 31 (P): CA 61.800 61.800 65.193 -3.393 RESID 31 (P): CB 29.300 29.300 32.012 -2.712 RESID 32 (E): N 119.100 119.100 117.930 1.170 RESID 32 (E): HA 4.060 4.060 4.121 -0.061 RESID 32 (E): C 177.300 177.300 178.713 -1.413 RESID 32 (E): CA 56.900 56.900 59.587 -2.687 RESID 32 (E): CB 26.000 26.000 28.558 -2.558 RESID 32 (E): H 8.720 8.720 8.861 -0.141 RESID 33 (T): N 110.800 110.800 112.409 -1.609 RESID 33 (T): HA 4.040 4.040 4.102 -0.062 RESID 33 (T): C 176.000 176.000 176.472 -0.472 RESID 33 (T): CA 61.700 61.700 65.716 -4.016 RESID 33 (T): CB 64.100 64.100 68.862 -4.762 RESID 33 (T): H 7.620 7.620 7.888 -0.268 RESID 34 (K): N 127.100 127.100 123.062 4.038 RESID 34 (K): HA 2.920 2.920 4.090 -1.170 RESID 34 (K): C 174.300 174.300 178.746 -4.446 RESID 34 (K): CA 57.300 57.300 59.789 -2.489 RESID 34 (K): CB 30.000 30.000 32.575 -2.575 RESID 34 (K): H 7.740 7.740 7.821 -0.081 RESID 35 (K): N 118.500 118.500 119.315 -0.815 RESID 35 (K): HA 3.890 3.890 3.984 -0.094 RESID 35 (K): C 176.500 176.500 179.027 -2.527 RESID 35 (K): CA 56.700 56.700 59.290 -2.590 RESID 35 (K): CB 29.500 29.500 32.096 -2.596 RESID 35 (K): H 7.880 7.880 8.171 -0.291 RESID 36 (A): N 120.100 120.100 121.473 -1.373 RESID 36 (A): HA 4.040 4.040 4.127 -0.087 RESID 36 (A): C 177.600 177.600 179.654 -2.054 RESID 36 (A): CA 52.000 52.000 55.024 -3.024 RESID 36 (A): CB 15.400 15.400 18.305 -2.905 RESID 36 (A): H 7.490 7.490 8.263 -0.773 RESID 37 (R): N 118.500 118.500 119.355 -0.855 RESID 37 (R): HA 3.620 3.620 3.919 -0.299 RESID 37 (R): C 174.100 174.100 177.818 -3.718 RESID 37 (R): CA 56.600 56.600 59.936 -3.336 RESID 37 (R): CB 27.100 27.100 30.139 -3.039 RESID 37 (R): H 7.630 7.630 8.388 -0.758 RESID 38 (D): N 120.200 120.200 118.876 1.324 RESID 38 (D): HA 4.270 4.270 4.402 -0.132 RESID 38 (D): C 175.500 175.500 178.423 -2.923 RESID 38 (D): CA 54.700 54.700 57.285 -2.585 RESID 38 (D): CB 36.200 36.200 40.744 -4.544 RESID 38 (D): H 8.680 8.680 8.071 0.609 RESID 39 (A): N 121.100 121.100 121.887 -0.787 RESID 39 (A): HA 4.010 4.010 4.085 -0.075 RESID 39 (A): C 176.800 176.800 179.194 -2.394 RESID 39 (A): CA 52.100 52.100 55.276 -3.176 RESID 39 (A): CB 15.200 15.200 18.164 -2.964 RESID 39 (A): H 8.040 8.040 8.462 -0.422 RESID 40 (C): N 117.600 117.600 118.683 -1.083 RESID 40 (C): HA 4.180 4.180 4.144 0.036 RESID 40 (C): C 173.800 173.800 176.925 -3.125 RESID 40 (C): CA 57.900 57.900 62.793 -4.893 RESID 40 (C): CB 36.400 36.400 25.810 10.590 RESID 40 (C): H 7.340 7.340 8.166 -0.826 RESID 41 (I): N 121.500 121.500 120.916 0.584 RESID 41 (I): HA 3.050 3.050 3.764 -0.714 RESID 41 (I): C 176.100 176.100 178.239 -2.139 RESID 41 (I): CA 63.400 63.400 64.997 -1.597 RESID 41 (I): CB 35.300 35.300 37.705 -2.405 RESID 41 (I): H 8.230 8.230 8.542 -0.312 RESID 42 (I): N 119.200 119.200 119.479 -0.279 RESID 42 (I): HA 3.690 3.690 3.792 -0.102 RESID 42 (I): C 174.200 174.200 178.049 -3.849 RESID 42 (I): CA 61.300 61.300 63.583 -2.283 RESID 42 (I): CB 35.800 35.800 37.207 -1.407 RESID 42 (I): H 7.770 7.770 7.865 -0.095 RESID 43 (E): N 118.700 118.700 117.798 0.902 RESID 43 (E): HA 4.050 4.050 4.187 -0.137 RESID 43 (E): C 175.300 175.300 178.006 -2.706 RESID 43 (E): CA 56.300 56.300 58.355 -2.055 RESID 43 (E): CB 28.200 28.200 30.776 -2.576 RESID 43 (E): H 7.600 7.600 8.297 -0.697 RESID 44 (K): N 114.600 114.600 114.878 -0.278 RESID 44 (K): HA 4.450 4.450 4.632 -0.182 RESID 44 (K): C 174.500 174.500 175.844 -1.344 RESID 44 (K): CA 53.800 53.800 56.190 -2.390 RESID 44 (K): CB 32.700 32.700 35.226 -2.526 RESID 44 (K): H 8.860 8.860 8.503 0.357 RESID 45 (G): N 108.700 108.700 109.310 -0.610 RESID 45 (G): C 171.000 171.000 174.902 -3.902 RESID 45 (G): CA 41.300 41.300 44.702 -3.402 RESID 45 (G): H 7.690 7.690 8.005 -0.315 RESID 46 (E): N 120.800 120.800 122.210 -1.410 RESID 46 (E): HA 3.440 3.440 3.789 -0.349 RESID 46 (E): C 175.800 175.800 178.350 -2.550 RESID 46 (E): CA 58.300 58.300 59.904 -1.604 RESID 46 (E): CB 27.100 27.100 29.565 -2.465 RESID 46 (E): H 8.900 8.900 8.923 -0.023 RESID 47 (E): N 118.700 118.700 117.753 0.947 RESID 47 (E): HA 3.940 3.940 4.038 -0.098 RESID 47 (E): C 174.300 174.300 177.261 -2.961 RESID 47 (E): CA 55.900 55.900 57.763 -1.863 RESID 47 (E): CB 25.500 25.500 28.548 -3.048 RESID 47 (E): H 9.530 9.530 8.753 0.777 RESID 48 (H): N 117.500 117.500 116.033 1.467 RESID 48 (H): HA 4.870 4.870 4.846 0.024 RESID 48 (H): C 173.300 173.300 174.731 -1.431 RESID 48 (H): CA 53.100 53.100 56.032 -2.932 RESID 48 (H): CB 28.900 28.900 30.655 -1.755 RESID 48 (H): H 7.500 7.500 7.663 -0.163 RESID 49 (C): N 116.100 116.100 118.708 -2.608 RESID 49 (C): HA 5.050 5.050 4.855 0.195 RESID 49 (C): C 173.700 173.700 175.783 -2.083 RESID 49 (C): CA 51.700 51.700 57.774 -6.074 RESID 49 (C): CB 39.500 39.500 28.112 11.388 RESID 49 (C): H 7.460 7.460 7.599 -0.139 RESID 50 (G): N 112.900 112.900 110.783 2.117 RESID 50 (G): C 172.500 172.500 175.528 -3.028 RESID 50 (G): CA 45.300 45.300 47.612 -2.312 RESID 50 (G): H 9.150 9.150 8.560 0.590 RESID 51 (H): C 175.400 175.400 177.121 -1.721 RESID 51 (H): CA 56.400 56.400 58.776 -2.376 RESID 51 (H): CB 26.000 26.000 29.863 -3.863 RESID 52 (L): N 122.000 122.000 120.787 1.213 RESID 52 (L): HA 4.110 4.110 4.131 -0.021 RESID 52 (L): C 177.700 177.700 178.797 -1.097 RESID 52 (L): CA 53.800 53.800 57.339 -3.538 RESID 52 (L): CB 39.500 39.500 41.296 -1.796 RESID 52 (L): H 6.810 6.810 7.757 -0.947 RESID 53 (I): N 124.200 124.200 120.692 3.508 RESID 53 (I): HA 3.430 3.430 3.556 -0.126 RESID 53 (I): C 176.100 176.100 178.151 -2.051 RESID 53 (I): CA 63.200 63.200 66.048 -2.848 RESID 53 (I): CB 35.900 35.900 37.794 -1.895 RESID 53 (I): H 8.170 8.170 8.343 -0.173 RESID 54 (E): N 120.600 120.600 120.281 0.319 RESID 54 (E): HA 4.030 4.030 3.906 0.124 RESID 54 (E): C 175.400 175.400 178.577 -3.177 RESID 54 (E): CA 56.100 56.100 59.948 -3.848 RESID 54 (E): CB 26.000 26.000 29.631 -3.631 RESID 54 (E): H 8.380 8.380 8.512 -0.132 RESID 55 (A): N 120.800 120.800 122.175 -1.375 RESID 55 (A): HA 4.120 4.120 3.910 0.210 RESID 55 (A): C 177.900 177.900 179.285 -1.385 RESID 55 (A): CA 52.200 52.200 55.123 -2.923 RESID 55 (A): CB 15.100 15.100 18.001 -2.901 RESID 55 (A): H 7.880 7.880 7.803 0.077 RESID 56 (H): N 117.400 117.400 119.011 -1.611 RESID 56 (H): HA 4.300 4.300 4.282 0.018 RESID 56 (H): C 173.500 173.500 177.577 -4.077 RESID 56 (H): CA 57.000 57.000 59.891 -2.891 RESID 56 (H): CB 28.300 28.300 30.374 -2.074 RESID 56 (H): H 7.640 7.640 8.502 -0.862 RESID 57 (K): N 119.200 119.200 118.872 0.328 RESID 57 (K): HA 3.600 3.600 4.075 -0.475 RESID 57 (K): C 176.200 176.200 178.922 -2.722 RESID 57 (K): CA 57.600 57.600 59.565 -1.965 RESID 57 (K): CB 29.500 29.500 32.254 -2.754 RESID 57 (K): H 7.620 7.620 8.250 -0.630 RESID 58 (E): N 118.400 118.400 120.829 -2.429 RESID 58 (E): HA 3.970 3.970 3.971 -0.001 RESID 58 (E): C 176.200 176.200 178.939 -2.739 RESID 58 (E): CA 56.200 56.200 59.160 -2.960 RESID 58 (E): CB 26.300 26.300 29.324 -3.024 RESID 58 (E): H 8.490 8.490 8.529 -0.039 RESID 59 (S): N 116.100 116.100 115.299 0.801 RESID 59 (S): HA 4.150 4.150 4.128 0.022 RESID 59 (S): CA 58.400 58.400 61.169 -2.769 RESID 59 (S): CB 60.300 60.300 63.123 -2.823 RESID 59 (S): H 7.790 7.790 8.153 -0.363 RESID 60 (M): N 117.500 117.500 120.057 -2.557 RESID 60 (M): HA 4.170 4.170 3.966 0.204 RESID 60 (M): C 176.400 176.400 177.458 -1.058 RESID 60 (M): CA 54.400 54.400 57.951 -3.551 RESID 60 (M): CB 29.100 29.100 32.550 -3.450 RESID 60 (M): H 7.880 7.880 7.875 0.005 RESID 61 (R): N 121.300 121.300 120.430 0.870 RESID 61 (R): HA 4.170 4.170 3.902 0.268 RESID 61 (R): C 177.500 177.500 178.166 -0.666 RESID 61 (R): CA 56.100 56.100 59.035 -2.935 RESID 61 (R): CB 27.500 27.500 30.173 -2.673 RESID 61 (R): H 8.290 8.290 7.976 0.314 RESID 62 (A): N 123.200 123.200 121.454 1.746 RESID 62 (A): HA 4.070 4.070 4.107 -0.037 RESID 62 (A): C 176.400 176.400 178.466 -2.066 RESID 62 (A): CA 51.500 51.500 53.962 -2.462 RESID 62 (A): CB 15.100 15.100 18.518 -3.418 RESID 62 (A): H 7.950 7.950 7.755 0.195 RESID 63 (L): N 117.500 117.500 116.824 0.676 RESID 63 (L): HA 4.200 4.200 4.367 -0.167 RESID 63 (L): C 174.400 174.400 177.391 -2.991 RESID 63 (L): CA 52.900 52.900 54.553 -1.653 RESID 63 (L): CB 39.800 39.800 41.455 -1.655 RESID 63 (L): H 7.450 7.450 7.521 -0.071 RESID 64 (G): N 106.300 106.300 108.219 -1.919 RESID 64 (G): C 171.400 171.400 175.080 -3.680 RESID 64 (G): CA 42.100 42.100 45.669 -3.569 RESID 64 (G): H 7.780 7.780 7.408 0.372 RESID 65 (F): N 119.800 119.800 115.879 3.921 RESID 65 (F): HA 4.470 4.470 4.940 -0.470 RESID 65 (F): C 172.300 172.300 175.048 -2.748 RESID 65 (F): CA 54.900 54.900 56.275 -1.375 RESID 65 (F): CB 36.900 36.900 38.899 -1.999 RESID 65 (F): H 7.840 7.840 7.234 0.606 RESID 66 (K): N 124.000 124.000 120.896 3.104 RESID 66 (K): HA 4.260 4.260 4.675 -0.415 RESID 66 (K): C 172.200 172.200 175.727 -3.527 RESID 66 (K): CA 53.200 53.200 55.561 -2.361 RESID 66 (K): CB 29.300 29.300 33.633 -4.333 RESID 66 (K): H 8.370 8.370 7.676 0.694 N HA C CA CB H RESID 5 (M): 0.628 ----- -3.053 -3.542 -1.560 -0.131 RESID 6 (P): ----- -0.254 ----- -2.178 -3.555 ----- RESID 7 (G): -1.416 ----- -3.126 -2.472 ----- -0.235 RESID 8 (L): -0.344 -0.101 -1.813 -1.979 0.405 -0.282 RESID 9 (V): 1.746 -0.455 -2.493 -1.771 -3.258 0.268 RESID 10 (D): -4.116 -0.452 -2.790 -3.175 -2.599 -0.402 RESID 11 (S): -0.397 -0.189 -3.593 -2.312 -3.029 -0.302 RESID 12 (N): -1.992 -0.622 -3.983 4.517 -2.804 0.216 RESID 13 (P): ----- -0.088 ----- -2.271 -3.075 ----- RESID 14 (A): 1.378 0.123 -4.535 -3.555 -3.675 -0.017 RESID 16 (P): ----- -0.242 ----- -2.197 -3.238 ----- RESID 17 (E): -1.509 -0.077 -2.338 -2.767 -3.125 -0.022 RESID 18 (S): -3.206 -0.288 -1.786 -1.668 -3.429 -0.270 RESID 19 (Q): 0.977 -0.121 -3.075 -3.295 -1.832 -0.160 RESID 20 (E): -1.460 -0.233 -2.366 -1.567 -4.893 -0.218 RESID 21 (K): 0.840 -0.199 -2.395 -3.364 -3.215 0.093 RESID 22 (K): 1.872 -0.267 -3.170 -2.974 -2.682 0.074 RESID 23 (P): ----- -0.026 ----- -3.055 -2.961 ----- RESID 24 (L): -0.127 -0.305 -3.051 -2.244 -3.039 0.038 RESID 25 (K): -1.071 ----- -3.388 -3.825 -2.617 -0.183 RESID 28 (C): ----- ----- ----- -14.086 3.591 ----- RESID 29 (A): 1.105 -0.380 -2.177 -1.717 -2.948 0.323 RESID 30 (S): -0.828 -0.346 -1.010 -2.034 -3.592 -0.323 RESID 31 (P): ----- -0.053 ----- -3.393 -2.712 ----- RESID 32 (E): 1.170 -0.061 -1.413 -2.687 -2.558 -0.141 RESID 33 (T): -1.609 -0.062 -0.472 -4.016 -4.762 -0.268 RESID 34 (K): 4.038 -1.170 -4.446 -2.489 -2.575 -0.081 RESID 35 (K): -0.815 -0.094 -2.527 -2.590 -2.596 -0.291 RESID 36 (A): -1.373 -0.087 -2.054 -3.024 -2.905 -0.773 RESID 37 (R): -0.855 -0.299 -3.718 -3.336 -3.039 -0.758 RESID 38 (D): 1.324 -0.132 -2.923 -2.585 -4.544 0.609 RESID 39 (A): -0.787 -0.075 -2.394 -3.176 -2.964 -0.422 RESID 40 (C): -1.083 0.036 -3.125 -4.893 10.590 -0.826 RESID 41 (I): 0.584 -0.714 -2.139 -1.597 -2.405 -0.312 RESID 42 (I): -0.279 -0.102 -3.849 -2.283 -1.407 -0.095 RESID 43 (E): 0.902 -0.137 -2.706 -2.055 -2.576 -0.697 RESID 44 (K): -0.278 -0.182 -1.344 -2.390 -2.526 0.357 RESID 45 (G): -0.610 ----- -3.902 -3.402 ----- -0.315 RESID 46 (E): -1.410 -0.349 -2.550 -1.604 -2.465 -0.023 RESID 47 (E): 0.947 -0.098 -2.961 -1.863 -3.048 0.777 RESID 48 (H): 1.467 0.024 -1.431 -2.932 -1.755 -0.163 RESID 49 (C): -2.608 0.195 -2.083 -6.074 11.388 -0.139 RESID 50 (G): 2.117 ----- -3.028 -2.312 ----- 0.590 RESID 51 (H): ----- ----- -1.721 -2.376 -3.863 ----- RESID 52 (L): 1.213 -0.021 -1.097 -3.538 -1.796 -0.947 RESID 53 (I): 3.508 -0.126 -2.051 -2.848 -1.895 -0.173 RESID 54 (E): 0.319 0.124 -3.177 -3.848 -3.631 -0.132 RESID 55 (A): -1.375 0.210 -1.385 -2.923 -2.901 0.077 RESID 56 (H): -1.611 0.018 -4.077 -2.891 -2.074 -0.862 RESID 57 (K): 0.328 -0.475 -2.722 -1.965 -2.754 -0.630 RESID 58 (E): -2.429 -0.001 -2.739 -2.960 -3.024 -0.039 RESID 59 (S): 0.801 0.022 ----- -2.769 -2.823 -0.363 RESID 60 (M): -2.557 0.204 -1.058 -3.551 -3.450 0.005 RESID 61 (R): 0.870 0.268 -0.666 -2.935 -2.673 0.314 RESID 62 (A): 1.746 -0.037 -2.066 -2.462 -3.418 0.195 RESID 63 (L): 0.676 -0.167 -2.991 -1.653 -1.655 -0.071 RESID 64 (G): -1.919 ----- -3.680 -3.569 ----- 0.372 RESID 65 (F): 3.921 -0.470 -2.748 -1.375 -1.999 0.606 RESID 66 (K): 3.104 -0.415 -3.527 -2.361 -4.333 0.694 DATA CS_STAT_INFO N RMS: 1.745 ppm Count: 53 Average Difference: -0.001 +/- 1.762 ppm DATA CS_STAT_INFO HA RMS: 0.317 ppm Count: 60 Average Difference: 0.118 +/- 0.297 ppm DATA CS_STAT_INFO C RMS: 2.778 ppm Count: 53 Average Difference: 2.611 +/- 0.958 ppm DATA CS_STAT_INFO CA RMS: 3.405 ppm Count: 60 Average Difference: 2.808 +/- 1.942 ppm DATA CS_STAT_INFO CB RMS: 3.594 ppm Count: 56 Average Difference: 2.234 +/- 2.841 ppm DATA CS_STAT_INFO HN RMS: 0.406 ppm Count: 53 Average Difference: 0.107 +/- 0.395 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 4 (T): N 117.400 117.400 111.296 6.104 RESID 4 (T): HA 4.130 4.130 4.074 0.056 RESID 4 (T): C 170.800 170.800 175.368 -4.568 RESID 4 (T): CA 58.800 58.800 62.948 -4.148 RESID 4 (T): CB 67.000 67.000 68.965 -1.965 RESID 4 (T): H 7.980 7.980 7.809 0.171 RESID 5 (M): N 124.400 124.400 123.474 0.926 RESID 5 (M): C 171.200 171.200 174.403 -3.203 RESID 5 (M): CA 50.400 50.400 53.301 -2.901 RESID 5 (M): CB 29.600 29.600 32.812 -3.212 RESID 5 (M): H 8.250 8.250 7.373 0.877 RESID 6 (P): HA 4.280 4.280 4.470 -0.190 RESID 6 (P): CA 60.500 60.500 63.112 -2.612 RESID 6 (P): CB 29.200 29.200 32.012 -2.812 RESID 7 (G): N 109.000 109.000 113.112 -4.112 RESID 7 (G): C 171.200 171.200 175.270 -4.070 RESID 7 (G): CA 42.400 42.400 45.537 -3.137 RESID 7 (G): H 8.360 8.360 8.447 -0.087 RESID 8 (L): N 121.700 121.700 117.937 3.763 RESID 8 (L): HA 4.260 4.260 4.409 -0.149 RESID 8 (L): C 174.600 174.600 177.592 -2.992 RESID 8 (L): CA 52.300 52.300 55.016 -2.716 RESID 8 (L): CB 39.400 39.400 41.498 -2.098 RESID 8 (L): H 7.920 7.920 7.747 0.173 RESID 9 (V): N 120.900 120.900 118.620 2.280 RESID 9 (V): HA 3.980 3.980 3.905 0.075 RESID 9 (V): C 172.900 172.900 175.843 -2.943 RESID 9 (V): CA 59.400 59.400 62.115 -2.715 RESID 9 (V): CB 30.000 30.000 30.104 -0.104 RESID 9 (V): H 8.050 8.050 7.541 0.509 RESID 10 (D): N 124.300 124.300 127.924 -3.624 RESID 10 (D): HA 4.470 4.470 4.457 0.013 RESID 10 (D): C 173.100 173.100 176.208 -3.108 RESID 10 (D): CA 51.500 51.500 54.496 -2.996 RESID 10 (D): CB 38.300 38.300 41.263 -2.963 RESID 10 (D): H 8.300 8.300 8.175 0.125 RESID 11 (S): N 116.400 116.400 119.851 -3.451 RESID 11 (S): HA 4.290 4.290 4.411 -0.121 RESID 11 (S): C 171.200 171.200 174.375 -3.175 RESID 11 (S): CA 55.500 55.500 58.156 -2.655 RESID 11 (S): CB 60.900 60.900 64.081 -3.181 RESID 11 (S): H 8.130 8.130 8.447 -0.317 RESID 12 (N): N 121.600 121.600 122.107 -0.507 RESID 12 (N): HA 4.230 4.230 4.778 -0.548 RESID 12 (N): C 170.000 170.000 174.057 -4.057 RESID 12 (N): CA 56.500 56.500 52.451 4.049 RESID 12 (N): CB 36.000 36.000 37.656 -1.655 RESID 12 (N): H 8.360 8.360 8.435 -0.075 RESID 13 (P): HA 4.290 4.290 4.366 -0.076 RESID 13 (P): CA 60.300 60.300 62.943 -2.643 RESID 13 (P): CB 29.200 29.200 32.294 -3.094 RESID 14 (A): N 125.700 125.700 123.366 2.334 RESID 14 (A): HA 4.410 4.410 4.233 0.177 RESID 14 (A): C 172.200 172.200 176.563 -4.363 RESID 14 (A): CA 47.500 47.500 51.209 -3.709 RESID 14 (A): CB 15.100 15.100 18.467 -3.367 RESID 14 (A): H 8.260 8.260 8.244 0.016 RESID 16 (P): HA 4.280 4.280 4.508 -0.228 RESID 16 (P): CA 60.500 60.500 62.587 -2.087 RESID 16 (P): CB 29.200 29.200 32.488 -3.288 RESID 17 (E): N 120.600 120.600 119.754 0.846 RESID 17 (E): HA 4.120 4.120 4.270 -0.150 RESID 17 (E): C 173.900 173.900 176.284 -2.384 RESID 17 (E): CA 54.100 54.100 55.983 -1.883 RESID 17 (E): CB 27.100 27.100 29.978 -2.878 RESID 17 (E): H 8.550 8.550 8.299 0.251 RESID 18 (S): N 116.400 116.400 115.971 0.429 RESID 18 (S): HA 4.310 4.310 4.323 -0.013 RESID 18 (S): C 171.900 171.900 173.760 -1.860 RESID 18 (S): CA 55.600 55.600 59.406 -3.806 RESID 18 (S): CB 60.800 60.800 63.516 -2.716 RESID 18 (S): H 8.240 8.240 8.384 -0.144 RESID 19 (Q): N 122.300 122.300 121.100 1.200 RESID 19 (Q): HA 4.200 4.200 4.607 -0.407 RESID 19 (Q): C 173.100 173.100 174.621 -1.521 RESID 19 (Q): CA 53.000 53.000 55.188 -2.188 RESID 19 (Q): CB 26.500 26.500 31.006 -4.506 RESID 19 (Q): H 8.310 8.310 8.238 0.072 RESID 20 (E): N 121.600 121.600 121.554 0.046 RESID 20 (E): HA 4.290 4.290 4.611 -0.321 RESID 20 (E): C 173.500 173.500 175.941 -2.441 RESID 20 (E): CA 53.900 53.900 56.046 -2.146 RESID 20 (E): CB 27.400 27.400 31.495 -4.095 RESID 20 (E): H 8.240 8.240 8.691 -0.451 RESID 21 (K): N 122.900 122.900 124.530 -1.630 RESID 21 (K): HA 4.180 4.180 4.344 -0.164 RESID 21 (K): C 173.400 173.400 176.543 -3.143 RESID 21 (K): CA 53.300 53.300 56.722 -3.422 RESID 21 (K): CB 29.800 29.800 32.982 -3.182 RESID 21 (K): H 8.260 8.260 8.548 -0.288 RESID 22 (K): N 124.000 124.000 121.986 2.014 RESID 22 (K): HA 4.450 4.450 4.699 -0.249 RESID 22 (K): C 171.500 171.500 174.461 -2.961 RESID 22 (K): CA 51.200 51.200 54.283 -3.083 RESID 22 (K): CB 29.500 29.500 32.403 -2.903 RESID 22 (K): H 8.220 8.220 8.296 -0.076 RESID 23 (P): HA 4.290 4.290 4.356 -0.066 RESID 23 (P): CA 60.100 60.100 62.671 -2.571 RESID 23 (P): CB 29.200 29.200 32.316 -3.116 RESID 24 (L): N 122.700 122.700 124.554 -1.854 RESID 24 (L): HA 4.160 4.160 4.442 -0.282 RESID 24 (L): C 174.400 174.400 176.858 -2.458 RESID 24 (L): CA 52.400 52.400 54.579 -2.179 RESID 24 (L): CB 39.600 39.600 42.795 -3.195 RESID 24 (L): H 8.270 8.270 8.196 0.074 RESID 25 (K): N 123.400 123.400 125.709 -2.309 RESID 25 (K): C 171.600 171.600 175.014 -3.414 RESID 25 (K): CA 50.900 50.900 54.538 -3.639 RESID 25 (K): CB 29.800 29.800 31.722 -1.922 RESID 25 (K): H 8.180 8.180 8.351 -0.171 RESID 28 (C): CA 46.000 46.000 59.224 -13.224 RESID 28 (C): CB 31.000 31.000 25.690 5.310 RESID 29 (A): N 123.800 123.800 121.052 2.748 RESID 29 (A): HA 4.150 4.150 4.594 -0.444 RESID 29 (A): C 173.200 173.200 175.099 -1.899 RESID 29 (A): CA 49.700 49.700 51.216 -1.516 RESID 29 (A): CB 17.600 17.600 21.188 -3.588 RESID 29 (A): H 8.050 8.050 7.535 0.515 RESID 30 (S): N 112.800 112.800 114.774 -1.974 RESID 30 (S): HA 4.580 4.580 4.982 -0.402 RESID 30 (S): C 173.300 173.300 173.939 -0.639 RESID 30 (S): CA 52.600 52.600 55.678 -3.078 RESID 30 (S): CB 59.400 59.400 62.812 -3.412 RESID 30 (S): H 8.270 8.270 8.736 -0.466 RESID 31 (P): HA 4.160 4.160 4.314 -0.154 RESID 31 (P): CA 61.800 61.800 64.543 -2.743 RESID 31 (P): CB 29.300 29.300 32.080 -2.780 RESID 32 (E): N 119.100 119.100 118.032 1.068 RESID 32 (E): HA 4.060 4.060 3.995 0.065 RESID 32 (E): C 177.300 177.300 178.495 -1.195 RESID 32 (E): CA 56.900 56.900 59.332 -2.432 RESID 32 (E): CB 26.000 26.000 28.404 -2.404 RESID 32 (E): H 8.720 8.720 8.708 0.012 RESID 33 (T): N 110.800 110.800 112.543 -1.743 RESID 33 (T): HA 4.040 4.040 4.089 -0.049 RESID 33 (T): C 176.000 176.000 176.402 -0.402 RESID 33 (T): CA 61.700 61.700 65.757 -4.057 RESID 33 (T): CB 64.100 64.100 68.785 -4.685 RESID 33 (T): H 7.620 7.620 8.185 -0.565 RESID 34 (K): N 127.100 127.100 122.873 4.227 RESID 34 (K): HA 2.920 2.920 3.410 -0.490 RESID 34 (K): C 174.300 174.300 178.507 -4.207 RESID 34 (K): CA 57.300 57.300 58.898 -1.598 RESID 34 (K): CB 30.000 30.000 31.535 -1.535 RESID 34 (K): H 7.740 7.740 7.971 -0.231 RESID 35 (K): N 118.500 118.500 119.082 -0.582 RESID 35 (K): HA 3.890 3.890 4.248 -0.358 RESID 35 (K): C 176.500 176.500 178.975 -2.475 RESID 35 (K): CA 56.700 56.700 58.833 -2.133 RESID 35 (K): CB 29.500 29.500 31.819 -2.319 RESID 35 (K): H 7.880 7.880 8.311 -0.431 RESID 36 (A): N 120.100 120.100 122.160 -2.060 RESID 36 (A): HA 4.040 4.040 4.151 -0.111 RESID 36 (A): C 177.600 177.600 179.742 -2.142 RESID 36 (A): CA 52.000 52.000 55.012 -3.012 RESID 36 (A): CB 15.400 15.400 18.294 -2.894 RESID 36 (A): H 7.490 7.490 8.188 -0.698 RESID 37 (R): N 118.500 118.500 118.978 -0.478 RESID 37 (R): HA 3.620 3.620 4.070 -0.450 RESID 37 (R): C 174.100 174.100 178.080 -3.980 RESID 37 (R): CA 56.600 56.600 58.816 -2.216 RESID 37 (R): CB 27.100 27.100 29.723 -2.623 RESID 37 (R): H 7.630 7.630 8.085 -0.455 RESID 38 (D): N 120.200 120.200 119.897 0.303 RESID 38 (D): HA 4.270 4.270 4.346 -0.076 RESID 38 (D): C 175.500 175.500 178.379 -2.879 RESID 38 (D): CA 54.700 54.700 57.404 -2.704 RESID 38 (D): CB 36.200 36.200 40.383 -4.183 RESID 38 (D): H 8.680 8.680 8.305 0.375 RESID 39 (A): N 121.100 121.100 122.309 -1.209 RESID 39 (A): HA 4.010 4.010 4.068 -0.058 RESID 39 (A): C 176.800 176.800 179.595 -2.795 RESID 39 (A): CA 52.100 52.100 55.349 -3.249 RESID 39 (A): CB 15.200 15.200 18.241 -3.041 RESID 39 (A): H 8.040 8.040 8.127 -0.087 RESID 40 (C): N 117.600 117.600 117.671 -0.071 RESID 40 (C): HA 4.180 4.180 4.215 -0.035 RESID 40 (C): C 173.800 173.800 176.936 -3.136 RESID 40 (C): CA 57.900 57.900 62.997 -5.097 RESID 40 (C): CB 36.400 36.400 25.977 10.423 RESID 40 (C): H 7.340 7.340 8.140 -0.800 RESID 41 (I): N 121.500 121.500 120.890 0.610 RESID 41 (I): HA 3.050 3.050 3.857 -0.807 RESID 41 (I): C 176.100 176.100 178.263 -2.163 RESID 41 (I): CA 63.400 63.400 63.953 -0.553 RESID 41 (I): CB 35.300 35.300 37.519 -2.219 RESID 41 (I): H 8.230 8.230 8.153 0.077 RESID 42 (I): N 119.200 119.200 120.541 -1.341 RESID 42 (I): HA 3.690 3.690 3.708 -0.018 RESID 42 (I): C 174.200 174.200 178.142 -3.942 RESID 42 (I): CA 61.300 61.300 64.367 -3.067 RESID 42 (I): CB 35.800 35.800 36.666 -0.866 RESID 42 (I): H 7.770 7.770 8.236 -0.466 RESID 43 (E): N 118.700 118.700 118.757 -0.057 RESID 43 (E): HA 4.050 4.050 4.193 -0.143 RESID 43 (E): C 175.300 175.300 178.044 -2.744 RESID 43 (E): CA 56.300 56.300 58.728 -2.428 RESID 43 (E): CB 28.200 28.200 30.341 -2.141 RESID 43 (E): H 7.600 7.600 8.268 -0.668 RESID 44 (K): N 114.600 114.600 115.705 -1.105 RESID 44 (K): HA 4.450 4.450 4.640 -0.190 RESID 44 (K): C 174.500 174.500 176.534 -2.034 RESID 44 (K): CA 53.800 53.800 56.223 -2.423 RESID 44 (K): CB 32.700 32.700 35.298 -2.598 RESID 44 (K): H 8.860 8.860 8.251 0.609 RESID 45 (G): N 108.700 108.700 108.786 -0.086 RESID 45 (G): C 171.000 171.000 175.013 -4.013 RESID 45 (G): CA 41.300 41.300 44.355 -3.055 RESID 45 (G): H 7.690 7.690 7.964 -0.274 RESID 46 (E): N 120.800 120.800 121.747 -0.947 RESID 46 (E): HA 3.440 3.440 3.824 -0.384 RESID 46 (E): C 175.800 175.800 178.028 -2.228 RESID 46 (E): CA 58.300 58.300 59.838 -1.538 RESID 46 (E): CB 27.100 27.100 29.671 -2.571 RESID 46 (E): H 8.900 8.900 8.874 0.026 RESID 47 (E): N 118.700 118.700 117.454 1.246 RESID 47 (E): HA 3.940 3.940 4.308 -0.368 RESID 47 (E): C 174.300 174.300 176.988 -2.688 RESID 47 (E): CA 55.900 55.900 57.632 -1.732 RESID 47 (E): CB 25.500 25.500 28.470 -2.970 RESID 47 (E): H 9.530 9.530 8.557 0.973 RESID 48 (H): N 117.500 117.500 116.015 1.485 RESID 48 (H): HA 4.870 4.870 4.855 0.015 RESID 48 (H): C 173.300 173.300 174.136 -0.836 RESID 48 (H): CA 53.100 53.100 54.903 -1.803 RESID 48 (H): CB 28.900 28.900 30.553 -1.653 RESID 48 (H): H 7.500 7.500 7.948 -0.448 RESID 49 (C): N 116.100 116.100 119.114 -3.014 RESID 49 (C): HA 5.050 5.050 4.898 0.152 RESID 49 (C): C 173.700 173.700 175.499 -1.799 RESID 49 (C): CA 51.700 51.700 58.153 -6.453 RESID 49 (C): CB 39.500 39.500 27.622 11.877 RESID 49 (C): H 7.460 7.460 7.540 -0.080 RESID 50 (G): N 112.900 112.900 111.142 1.758 RESID 50 (G): C 172.500 172.500 175.905 -3.405 RESID 50 (G): CA 45.300 45.300 47.508 -2.208 RESID 50 (G): H 9.150 9.150 8.747 0.403 RESID 51 (H): C 175.400 175.400 176.942 -1.542 RESID 51 (H): CA 56.400 56.400 58.794 -2.394 RESID 51 (H): CB 26.000 26.000 29.990 -3.990 RESID 52 (L): N 122.000 122.000 122.049 -0.049 RESID 52 (L): HA 4.110 4.110 4.203 -0.093 RESID 52 (L): C 177.700 177.700 178.847 -1.147 RESID 52 (L): CA 53.800 53.800 57.231 -3.431 RESID 52 (L): CB 39.500 39.500 41.276 -1.776 RESID 52 (L): H 6.810 6.810 7.491 -0.681 RESID 53 (I): N 124.200 124.200 121.060 3.140 RESID 53 (I): HA 3.430 3.430 3.647 -0.217 RESID 53 (I): C 176.100 176.100 178.310 -2.210 RESID 53 (I): CA 63.200 63.200 66.232 -3.032 RESID 53 (I): CB 35.900 35.900 37.960 -2.060 RESID 53 (I): H 8.170 8.170 8.717 -0.547 RESID 54 (E): N 120.600 120.600 119.999 0.601 RESID 54 (E): HA 4.030 4.030 3.896 0.134 RESID 54 (E): C 175.400 175.400 178.756 -3.356 RESID 54 (E): CA 56.100 56.100 59.919 -3.818 RESID 54 (E): CB 26.000 26.000 29.615 -3.615 RESID 54 (E): H 8.380 8.380 8.466 -0.086 RESID 55 (A): N 120.800 120.800 122.160 -1.360 RESID 55 (A): HA 4.120 4.120 4.087 0.033 RESID 55 (A): C 177.900 177.900 179.235 -1.335 RESID 55 (A): CA 52.200 52.200 54.963 -2.763 RESID 55 (A): CB 15.100 15.100 18.274 -3.174 RESID 55 (A): H 7.880 7.880 8.043 -0.163 RESID 56 (H): N 117.400 117.400 119.201 -1.801 RESID 56 (H): HA 4.300 4.300 4.262 0.038 RESID 56 (H): C 173.500 173.500 177.347 -3.847 RESID 56 (H): CA 57.000 57.000 59.552 -2.552 RESID 56 (H): CB 28.300 28.300 30.298 -1.998 RESID 56 (H): H 7.640 7.640 8.552 -0.912 RESID 57 (K): N 119.200 119.200 118.674 0.526 RESID 57 (K): HA 3.600 3.600 3.775 -0.175 RESID 57 (K): C 176.200 176.200 178.811 -2.611 RESID 57 (K): CA 57.600 57.600 59.390 -1.790 RESID 57 (K): CB 29.500 29.500 31.950 -2.450 RESID 57 (K): H 7.620 7.620 8.274 -0.654 RESID 58 (E): N 118.400 118.400 120.798 -2.398 RESID 58 (E): HA 3.970 3.970 3.934 0.036 RESID 58 (E): C 176.200 176.200 178.942 -2.742 RESID 58 (E): CA 56.200 56.200 59.295 -3.095 RESID 58 (E): CB 26.300 26.300 29.289 -2.989 RESID 58 (E): H 8.490 8.490 8.232 0.258 RESID 59 (S): N 116.100 116.100 114.104 1.996 RESID 59 (S): HA 4.150 4.150 4.220 -0.070 RESID 59 (S): CA 58.400 58.400 61.313 -2.913 RESID 59 (S): CB 60.300 60.300 63.298 -2.998 RESID 59 (S): H 7.790 7.790 7.966 -0.176 RESID 60 (M): N 117.500 117.500 116.562 0.938 RESID 60 (M): HA 4.170 4.170 4.427 -0.257 RESID 60 (M): C 176.400 176.400 178.197 -1.797 RESID 60 (M): CA 54.400 54.400 55.504 -1.104 RESID 60 (M): CB 29.100 29.100 32.264 -3.164 RESID 60 (M): H 7.880 7.880 7.869 0.011 RESID 61 (R): N 121.300 121.300 122.507 -1.207 RESID 61 (R): HA 4.170 4.170 3.976 0.194 RESID 61 (R): C 177.500 177.500 178.468 -0.968 RESID 61 (R): CA 56.100 56.100 58.974 -2.874 RESID 61 (R): CB 27.500 27.500 29.907 -2.407 RESID 61 (R): H 8.290 8.290 8.413 -0.123 RESID 62 (A): N 123.200 123.200 122.670 0.530 RESID 62 (A): HA 4.070 4.070 4.107 -0.037 RESID 62 (A): C 176.400 176.400 178.251 -1.851 RESID 62 (A): CA 51.500 51.500 54.256 -2.756 RESID 62 (A): CB 15.100 15.100 18.538 -3.438 RESID 62 (A): H 7.950 7.950 7.995 -0.045 RESID 63 (L): N 117.500 117.500 115.704 1.796 RESID 63 (L): HA 4.200 4.200 4.365 -0.165 RESID 63 (L): C 174.400 174.400 177.672 -3.272 RESID 63 (L): CA 52.900 52.900 53.759 -0.859 RESID 63 (L): CB 39.800 39.800 41.355 -1.556 RESID 63 (L): H 7.450 7.450 7.229 0.221 RESID 64 (G): N 106.300 106.300 108.505 -2.205 RESID 64 (G): C 171.400 171.400 175.249 -3.849 RESID 64 (G): CA 42.100 42.100 46.497 -4.397 RESID 64 (G): H 7.780 7.780 7.597 0.183 RESID 65 (F): N 119.800 119.800 119.838 -0.038 RESID 65 (F): HA 4.470 4.470 4.863 -0.393 RESID 65 (F): C 172.300 172.300 175.187 -2.887 RESID 65 (F): CA 54.900 54.900 55.478 -0.578 RESID 65 (F): CB 36.900 36.900 36.991 -0.091 RESID 65 (F): H 7.840 7.840 7.002 0.838 RESID 66 (K): N 124.000 124.000 121.363 2.637 RESID 66 (K): HA 4.260 4.260 4.529 -0.269 RESID 66 (K): C 172.200 172.200 175.337 -3.137 RESID 66 (K): CA 53.200 53.200 56.756 -3.556 RESID 66 (K): CB 29.300 29.300 34.860 -5.560 RESID 66 (K): H 8.370 8.370 8.145 0.225 N HA C CA CB H RESID 5 (M): 0.926 ----- -3.203 -2.901 -3.212 0.877 RESID 6 (P): ----- -0.190 ----- -2.612 -2.812 ----- RESID 7 (G): -4.112 ----- -4.070 -3.137 ----- -0.087 RESID 8 (L): 3.763 -0.149 -2.992 -2.716 -2.098 0.173 RESID 9 (V): 2.280 0.075 -2.943 -2.715 -0.104 0.509 RESID 10 (D): -3.624 0.013 -3.108 -2.996 -2.963 0.125 RESID 11 (S): -3.451 -0.121 -3.175 -2.655 -3.181 -0.317 RESID 12 (N): -0.507 -0.548 -4.057 4.049 -1.655 -0.075 RESID 13 (P): ----- -0.076 ----- -2.643 -3.094 ----- RESID 14 (A): 2.334 0.177 -4.363 -3.709 -3.367 0.016 RESID 16 (P): ----- -0.228 ----- -2.087 -3.288 ----- RESID 17 (E): 0.846 -0.150 -2.384 -1.883 -2.878 0.251 RESID 18 (S): 0.429 -0.013 -1.860 -3.806 -2.716 -0.144 RESID 19 (Q): 1.200 -0.407 -1.521 -2.188 -4.506 0.072 RESID 20 (E): 0.046 -0.321 -2.441 -2.146 -4.095 -0.451 RESID 21 (K): -1.630 -0.164 -3.143 -3.422 -3.182 -0.288 RESID 22 (K): 2.014 -0.249 -2.961 -3.083 -2.903 -0.076 RESID 23 (P): ----- -0.066 ----- -2.571 -3.116 ----- RESID 24 (L): -1.854 -0.282 -2.458 -2.179 -3.195 0.074 RESID 25 (K): -2.309 ----- -3.414 -3.639 -1.922 -0.171 RESID 28 (C): ----- ----- ----- -13.224 5.310 ----- RESID 29 (A): 2.748 -0.444 -1.899 -1.516 -3.588 0.515 RESID 30 (S): -1.974 -0.402 -0.639 -3.078 -3.412 -0.466 RESID 31 (P): ----- -0.154 ----- -2.743 -2.780 ----- RESID 32 (E): 1.068 0.065 -1.195 -2.432 -2.404 0.012 RESID 33 (T): -1.743 -0.049 -0.402 -4.057 -4.685 -0.565 RESID 34 (K): 4.227 -0.490 -4.207 -1.598 -1.535 -0.231 RESID 35 (K): -0.582 -0.358 -2.475 -2.133 -2.319 -0.431 RESID 36 (A): -2.060 -0.111 -2.142 -3.012 -2.894 -0.698 RESID 37 (R): -0.478 -0.450 -3.980 -2.216 -2.623 -0.455 RESID 38 (D): 0.303 -0.076 -2.879 -2.704 -4.183 0.375 RESID 39 (A): -1.209 -0.058 -2.795 -3.249 -3.041 -0.087 RESID 40 (C): -0.071 -0.035 -3.136 -5.097 10.423 -0.800 RESID 41 (I): 0.610 -0.807 -2.163 -0.553 -2.219 0.077 RESID 42 (I): -1.341 -0.018 -3.942 -3.067 -0.866 -0.466 RESID 43 (E): -0.057 -0.143 -2.744 -2.428 -2.141 -0.668 RESID 44 (K): -1.105 -0.190 -2.034 -2.423 -2.598 0.609 RESID 45 (G): -0.086 ----- -4.013 -3.055 ----- -0.274 RESID 46 (E): -0.947 -0.384 -2.228 -1.538 -2.571 0.026 RESID 47 (E): 1.246 -0.368 -2.688 -1.732 -2.970 0.973 RESID 48 (H): 1.485 0.015 -0.836 -1.803 -1.653 -0.448 RESID 49 (C): -3.014 0.152 -1.799 -6.453 11.877 -0.080 RESID 50 (G): 1.758 ----- -3.405 -2.208 ----- 0.403 RESID 51 (H): ----- ----- -1.542 -2.394 -3.990 ----- RESID 52 (L): -0.049 -0.093 -1.147 -3.431 -1.776 -0.681 RESID 53 (I): 3.140 -0.217 -2.210 -3.032 -2.060 -0.547 RESID 54 (E): 0.601 0.134 -3.356 -3.818 -3.615 -0.086 RESID 55 (A): -1.360 0.033 -1.335 -2.763 -3.174 -0.163 RESID 56 (H): -1.801 0.038 -3.847 -2.552 -1.998 -0.912 RESID 57 (K): 0.526 -0.175 -2.611 -1.790 -2.450 -0.654 RESID 58 (E): -2.398 0.036 -2.742 -3.095 -2.989 0.258 RESID 59 (S): 1.996 -0.070 ----- -2.913 -2.998 -0.176 RESID 60 (M): 0.938 -0.257 -1.797 -1.104 -3.164 0.011 RESID 61 (R): -1.207 0.194 -0.968 -2.874 -2.407 -0.123 RESID 62 (A): 0.530 -0.037 -1.851 -2.756 -3.438 -0.045 RESID 63 (L): 1.796 -0.165 -3.272 -0.859 -1.556 0.221 RESID 64 (G): -2.205 ----- -3.849 -4.397 ----- 0.183 RESID 65 (F): -0.038 -0.393 -2.887 -0.578 -0.091 0.838 RESID 66 (K): 2.637 -0.269 -3.137 -3.556 -5.560 0.225 DATA CS_STAT_INFO N RMS: 2.065 ppm Count: 53 Average Difference: -0.082 +/- 2.083 ppm DATA CS_STAT_INFO HA RMS: 0.273 ppm Count: 60 Average Difference: 0.099 +/- 0.256 ppm DATA CS_STAT_INFO C RMS: 2.841 ppm Count: 53 Average Difference: 2.657 +/- 1.016 ppm DATA CS_STAT_INFO CA RMS: 3.372 ppm Count: 60 Average Difference: 2.790 +/- 1.908 ppm DATA CS_STAT_INFO CB RMS: 3.618 ppm Count: 56 Average Difference: 2.114 +/- 2.962 ppm DATA CS_STAT_INFO HN RMS: 0.426 ppm Count: 53 Average Difference: 0.069 +/- 0.424 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 4 (T): N 117.400 117.400 118.805 -1.405 RESID 4 (T): HA 4.130 4.130 4.374 -0.244 RESID 4 (T): C 170.800 170.800 172.693 -1.893 RESID 4 (T): CA 58.800 58.800 60.190 -1.390 RESID 4 (T): CB 67.000 67.000 70.675 -3.675 RESID 4 (T): H 7.980 7.980 7.416 0.564 RESID 5 (M): N 124.400 124.400 121.922 2.478 RESID 5 (M): C 171.200 171.200 174.269 -3.069 RESID 5 (M): CA 50.400 50.400 53.464 -3.064 RESID 5 (M): CB 29.600 29.600 33.364 -3.764 RESID 5 (M): H 8.250 8.250 8.292 -0.042 RESID 6 (P): HA 4.280 4.280 4.372 -0.092 RESID 6 (P): CA 60.500 60.500 63.240 -2.740 RESID 6 (P): CB 29.200 29.200 31.931 -2.732 RESID 7 (G): N 109.000 109.000 109.089 -0.089 RESID 7 (G): C 171.200 171.200 175.040 -3.840 RESID 7 (G): CA 42.400 42.400 45.868 -3.468 RESID 7 (G): H 8.360 8.360 8.578 -0.218 RESID 8 (L): N 121.700 121.700 123.683 -1.983 RESID 8 (L): HA 4.260 4.260 4.346 -0.086 RESID 8 (L): C 174.600 174.600 176.130 -1.530 RESID 8 (L): CA 52.300 52.300 55.146 -2.846 RESID 8 (L): CB 39.400 39.400 40.648 -1.248 RESID 8 (L): H 7.920 7.920 7.701 0.219 RESID 9 (V): N 120.900 120.900 116.709 4.191 RESID 9 (V): HA 3.980 3.980 4.283 -0.303 RESID 9 (V): C 172.900 172.900 174.739 -1.839 RESID 9 (V): CA 59.400 59.400 60.833 -1.433 RESID 9 (V): CB 30.000 30.000 34.279 -4.279 RESID 9 (V): H 8.050 8.050 7.679 0.371 RESID 10 (D): N 124.300 124.300 126.913 -2.613 RESID 10 (D): HA 4.470 4.470 4.789 -0.319 RESID 10 (D): C 173.100 173.100 175.662 -2.562 RESID 10 (D): CA 51.500 51.500 54.699 -3.199 RESID 10 (D): CB 38.300 38.300 41.155 -2.855 RESID 10 (D): H 8.300 8.300 8.492 -0.192 RESID 11 (S): N 116.400 116.400 119.122 -2.722 RESID 11 (S): HA 4.290 4.290 4.597 -0.307 RESID 11 (S): C 171.200 171.200 173.150 -1.950 RESID 11 (S): CA 55.500 55.500 57.944 -2.444 RESID 11 (S): CB 60.900 60.900 63.852 -2.953 RESID 11 (S): H 8.130 8.130 8.490 -0.360 RESID 12 (N): N 121.600 121.600 123.102 -1.502 RESID 12 (N): HA 4.230 4.230 5.050 -0.820 RESID 12 (N): C 170.000 170.000 173.020 -3.020 RESID 12 (N): CA 56.500 56.500 51.679 4.821 RESID 12 (N): CB 36.000 36.000 38.979 -2.979 RESID 12 (N): H 8.360 8.360 8.668 -0.308 RESID 13 (P): HA 4.290 4.290 4.555 -0.265 RESID 13 (P): CA 60.300 60.300 62.264 -1.964 RESID 13 (P): CB 29.200 29.200 32.356 -3.156 RESID 14 (A): N 125.700 125.700 123.763 1.937 RESID 14 (A): HA 4.410 4.410 4.527 -0.117 RESID 14 (A): C 172.200 172.200 176.720 -4.520 RESID 14 (A): CA 47.500 47.500 50.504 -3.004 RESID 14 (A): CB 15.100 15.100 18.944 -3.844 RESID 14 (A): H 8.260 8.260 8.299 -0.039 RESID 16 (P): HA 4.280 4.280 4.679 -0.399 RESID 16 (P): CA 60.500 60.500 62.785 -2.285 RESID 16 (P): CB 29.200 29.200 32.829 -3.629 RESID 17 (E): N 120.600 120.600 119.234 1.366 RESID 17 (E): HA 4.120 4.120 4.472 -0.352 RESID 17 (E): C 173.900 173.900 174.792 -0.892 RESID 17 (E): CA 54.100 54.100 55.888 -1.788 RESID 17 (E): CB 27.100 27.100 31.893 -4.793 RESID 17 (E): H 8.550 8.550 8.404 0.146 RESID 18 (S): N 116.400 116.400 117.658 -1.258 RESID 18 (S): HA 4.310 4.310 4.675 -0.365 RESID 18 (S): C 171.900 171.900 174.265 -2.365 RESID 18 (S): CA 55.600 55.600 58.080 -2.480 RESID 18 (S): CB 60.800 60.800 63.794 -2.994 RESID 18 (S): H 8.240 8.240 8.482 -0.242 RESID 19 (Q): N 122.300 122.300 122.900 -0.600 RESID 19 (Q): HA 4.200 4.200 4.145 0.055 RESID 19 (Q): C 173.100 173.100 175.059 -1.959 RESID 19 (Q): CA 53.000 53.000 56.664 -3.664 RESID 19 (Q): CB 26.500 26.500 28.372 -1.872 RESID 19 (Q): H 8.310 8.310 8.605 -0.295 RESID 20 (E): N 121.600 121.600 121.134 0.466 RESID 20 (E): HA 4.290 4.290 4.213 0.077 RESID 20 (E): C 173.500 173.500 175.819 -2.319 RESID 20 (E): CA 53.900 53.900 57.258 -3.358 RESID 20 (E): CB 27.400 27.400 30.393 -2.993 RESID 20 (E): H 8.240 8.240 8.362 -0.122 RESID 21 (K): N 122.900 122.900 124.650 -1.750 RESID 21 (K): HA 4.180 4.180 4.460 -0.280 RESID 21 (K): C 173.400 173.400 176.030 -2.630 RESID 21 (K): CA 53.300 53.300 55.583 -2.283 RESID 21 (K): CB 29.800 29.800 34.288 -4.487 RESID 21 (K): H 8.260 8.260 8.662 -0.402 RESID 22 (K): N 124.000 124.000 122.955 1.045 RESID 22 (K): HA 4.450 4.450 4.451 -0.001 RESID 22 (K): C 171.500 171.500 175.276 -3.776 RESID 22 (K): CA 51.200 51.200 55.166 -3.966 RESID 22 (K): CB 29.500 29.500 31.185 -1.685 RESID 22 (K): H 8.220 8.220 8.477 -0.257 RESID 23 (P): HA 4.290 4.290 4.358 -0.068 RESID 23 (P): CA 60.100 60.100 63.327 -3.227 RESID 23 (P): CB 29.200 29.200 32.265 -3.065 RESID 24 (L): N 122.700 122.700 123.728 -1.028 RESID 24 (L): HA 4.160 4.160 4.543 -0.383 RESID 24 (L): C 174.400 174.400 176.707 -2.307 RESID 24 (L): CA 52.400 52.400 55.044 -2.643 RESID 24 (L): CB 39.600 39.600 42.402 -2.802 RESID 24 (L): H 8.270 8.270 8.531 -0.261 RESID 25 (K): N 123.400 123.400 124.629 -1.229 RESID 25 (K): C 171.600 171.600 174.949 -3.349 RESID 25 (K): CA 50.900 50.900 53.935 -3.035 RESID 25 (K): CB 29.800 29.800 32.870 -3.070 RESID 25 (K): H 8.180 8.180 8.525 -0.345 RESID 28 (C): CA 46.000 46.000 57.321 -11.321 RESID 28 (C): CB 31.000 31.000 29.901 1.099 RESID 29 (A): N 123.800 123.800 123.282 0.518 RESID 29 (A): HA 4.150 4.150 4.597 -0.447 RESID 29 (A): C 173.200 173.200 176.895 -3.695 RESID 29 (A): CA 49.700 49.700 51.652 -1.952 RESID 29 (A): CB 17.600 17.600 20.930 -3.330 RESID 29 (A): H 8.050 8.050 8.193 -0.143 RESID 30 (S): N 112.800 112.800 116.102 -3.302 RESID 30 (S): HA 4.580 4.580 5.037 -0.457 RESID 30 (S): C 173.300 173.300 173.919 -0.619 RESID 30 (S): CA 52.600 52.600 55.642 -3.042 RESID 30 (S): CB 59.400 59.400 62.752 -3.352 RESID 30 (S): H 8.270 8.270 8.941 -0.671 RESID 31 (P): HA 4.160 4.160 4.255 -0.095 RESID 31 (P): CA 61.800 61.800 65.001 -3.201 RESID 31 (P): CB 29.300 29.300 32.137 -2.837 RESID 32 (E): N 119.100 119.100 117.752 1.348 RESID 32 (E): HA 4.060 4.060 4.176 -0.116 RESID 32 (E): C 177.300 177.300 178.226 -0.926 RESID 32 (E): CA 56.900 56.900 59.526 -2.626 RESID 32 (E): CB 26.000 26.000 28.924 -2.924 RESID 32 (E): H 8.720 8.720 8.953 -0.233 RESID 33 (T): N 110.800 110.800 112.924 -2.124 RESID 33 (T): HA 4.040 4.040 4.156 -0.116 RESID 33 (T): C 176.000 176.000 176.229 -0.229 RESID 33 (T): CA 61.700 61.700 65.773 -4.073 RESID 33 (T): CB 64.100 64.100 68.864 -4.764 RESID 33 (T): H 7.620 7.620 7.800 -0.180 RESID 34 (K): N 127.100 127.100 122.153 4.947 RESID 34 (K): HA 2.920 2.920 4.092 -1.172 RESID 34 (K): C 174.300 174.300 178.470 -4.170 RESID 34 (K): CA 57.300 57.300 59.711 -2.411 RESID 34 (K): CB 30.000 30.000 32.324 -2.324 RESID 34 (K): H 7.740 7.740 7.973 -0.233 RESID 35 (K): N 118.500 118.500 119.873 -1.373 RESID 35 (K): HA 3.890 3.890 4.148 -0.258 RESID 35 (K): C 176.500 176.500 178.954 -2.454 RESID 35 (K): CA 56.700 56.700 58.740 -2.040 RESID 35 (K): CB 29.500 29.500 31.954 -2.454 RESID 35 (K): H 7.880 7.880 8.251 -0.371 RESID 36 (A): N 120.100 120.100 122.155 -2.055 RESID 36 (A): HA 4.040 4.040 4.146 -0.105 RESID 36 (A): C 177.600 177.600 179.649 -2.049 RESID 36 (A): CA 52.000 52.000 54.955 -2.955 RESID 36 (A): CB 15.400 15.400 18.371 -2.971 RESID 36 (A): H 7.490 7.490 8.204 -0.714 RESID 37 (R): N 118.500 118.500 119.279 -0.779 RESID 37 (R): HA 3.620 3.620 3.952 -0.332 RESID 37 (R): C 174.100 174.100 178.008 -3.908 RESID 37 (R): CA 56.600 56.600 59.850 -3.250 RESID 37 (R): CB 27.100 27.100 30.198 -3.098 RESID 37 (R): H 7.630 7.630 8.333 -0.703 RESID 38 (D): N 120.200 120.200 119.095 1.105 RESID 38 (D): HA 4.270 4.270 4.360 -0.090 RESID 38 (D): C 175.500 175.500 178.436 -2.936 RESID 38 (D): CA 54.700 54.700 57.447 -2.747 RESID 38 (D): CB 36.200 36.200 40.357 -4.157 RESID 38 (D): H 8.680 8.680 8.187 0.493 RESID 39 (A): N 121.100 121.100 122.379 -1.279 RESID 39 (A): HA 4.010 4.010 4.164 -0.154 RESID 39 (A): C 176.800 176.800 179.627 -2.827 RESID 39 (A): CA 52.100 52.100 55.044 -2.944 RESID 39 (A): CB 15.200 15.200 18.269 -3.069 RESID 39 (A): H 8.040 8.040 8.213 -0.173 RESID 40 (C): N 117.600 117.600 118.603 -1.003 RESID 40 (C): HA 4.180 4.180 4.170 0.010 RESID 40 (C): C 173.800 173.800 176.756 -2.956 RESID 40 (C): CA 57.900 57.900 62.675 -4.774 RESID 40 (C): CB 36.400 36.400 25.872 10.528 RESID 40 (C): H 7.340 7.340 7.983 -0.643 RESID 41 (I): N 121.500 121.500 121.165 0.335 RESID 41 (I): HA 3.050 3.050 3.891 -0.841 RESID 41 (I): C 176.100 176.100 178.304 -2.204 RESID 41 (I): CA 63.400 63.400 64.804 -1.404 RESID 41 (I): CB 35.300 35.300 37.645 -2.345 RESID 41 (I): H 8.230 8.230 8.440 -0.210 RESID 42 (I): N 119.200 119.200 119.423 -0.223 RESID 42 (I): HA 3.690 3.690 3.762 -0.072 RESID 42 (I): C 174.200 174.200 177.789 -3.589 RESID 42 (I): CA 61.300 61.300 63.931 -2.631 RESID 42 (I): CB 35.800 35.800 36.777 -0.977 RESID 42 (I): H 7.770 7.770 7.966 -0.196 RESID 43 (E): N 118.700 118.700 119.684 -0.984 RESID 43 (E): HA 4.050 4.050 4.121 -0.071 RESID 43 (E): C 175.300 175.300 177.957 -2.657 RESID 43 (E): CA 56.300 56.300 59.093 -2.792 RESID 43 (E): CB 28.200 28.200 30.317 -2.117 RESID 43 (E): H 7.600 7.600 7.922 -0.322 RESID 44 (K): N 114.600 114.600 114.359 0.241 RESID 44 (K): HA 4.450 4.450 4.572 -0.122 RESID 44 (K): C 174.500 174.500 176.535 -2.035 RESID 44 (K): CA 53.800 53.800 56.249 -2.449 RESID 44 (K): CB 32.700 32.700 35.833 -3.133 RESID 44 (K): H 8.860 8.860 8.427 0.433 RESID 45 (G): N 108.700 108.700 108.506 0.194 RESID 45 (G): C 171.000 171.000 173.789 -2.789 RESID 45 (G): CA 41.300 41.300 44.689 -3.389 RESID 45 (G): H 7.690 7.690 7.759 -0.069 RESID 46 (E): N 120.800 120.800 121.536 -0.736 RESID 46 (E): HA 3.440 3.440 4.272 -0.832 RESID 46 (E): C 175.800 175.800 176.420 -0.620 RESID 46 (E): CA 58.300 58.300 57.730 0.570 RESID 46 (E): CB 27.100 27.100 29.987 -2.887 RESID 46 (E): H 8.900 8.900 8.694 0.206 RESID 47 (E): N 118.700 118.700 116.557 2.143 RESID 47 (E): HA 3.940 3.940 4.310 -0.370 RESID 47 (E): C 174.300 174.300 176.877 -2.577 RESID 47 (E): CA 55.900 55.900 55.678 0.222 RESID 47 (E): CB 25.500 25.500 30.224 -4.724 RESID 47 (E): H 9.530 9.530 7.885 1.645 RESID 48 (H): N 117.500 117.500 114.794 2.706 RESID 48 (H): HA 4.870 4.870 4.224 0.646 RESID 48 (H): C 173.300 173.300 175.008 -1.708 RESID 48 (H): CA 53.100 53.100 58.145 -5.045 RESID 48 (H): CB 28.900 28.900 27.928 0.972 RESID 48 (H): H 7.500 7.500 8.685 -1.185 RESID 49 (C): N 116.100 116.100 119.768 -3.668 RESID 49 (C): HA 5.050 5.050 4.680 0.370 RESID 49 (C): C 173.700 173.700 176.279 -2.579 RESID 49 (C): CA 51.700 51.700 58.488 -6.788 RESID 49 (C): CB 39.500 39.500 25.972 13.528 RESID 49 (C): H 7.460 7.460 8.004 -0.544 RESID 50 (G): N 112.900 112.900 108.949 3.951 RESID 50 (G): C 172.500 172.500 175.720 -3.220 RESID 50 (G): CA 45.300 45.300 47.348 -2.048 RESID 50 (G): H 9.150 9.150 8.747 0.403 RESID 51 (H): C 175.400 175.400 177.282 -1.882 RESID 51 (H): CA 56.400 56.400 58.552 -2.152 RESID 51 (H): CB 26.000 26.000 30.031 -4.031 RESID 52 (L): N 122.000 122.000 121.766 0.234 RESID 52 (L): HA 4.110 4.110 4.212 -0.102 RESID 52 (L): C 177.700 177.700 178.369 -0.669 RESID 52 (L): CA 53.800 53.800 56.992 -3.192 RESID 52 (L): CB 39.500 39.500 41.273 -1.774 RESID 52 (L): H 6.810 6.810 7.906 -1.096 RESID 53 (I): N 124.200 124.200 120.875 3.325 RESID 53 (I): HA 3.430 3.430 3.648 -0.218 RESID 53 (I): C 176.100 176.100 178.150 -2.050 RESID 53 (I): CA 63.200 63.200 66.091 -2.891 RESID 53 (I): CB 35.900 35.900 37.840 -1.940 RESID 53 (I): H 8.170 8.170 8.546 -0.376 RESID 54 (E): N 120.600 120.600 120.461 0.139 RESID 54 (E): HA 4.030 4.030 3.942 0.088 RESID 54 (E): C 175.400 175.400 178.646 -3.246 RESID 54 (E): CA 56.100 56.100 59.965 -3.865 RESID 54 (E): CB 26.000 26.000 29.592 -3.592 RESID 54 (E): H 8.380 8.380 8.154 0.226 RESID 55 (A): N 120.800 120.800 121.836 -1.036 RESID 55 (A): HA 4.120 4.120 4.028 0.092 RESID 55 (A): C 177.900 177.900 179.100 -1.200 RESID 55 (A): CA 52.200 52.200 55.285 -3.085 RESID 55 (A): CB 15.100 15.100 18.182 -3.082 RESID 55 (A): H 7.880 7.880 8.003 -0.123 RESID 56 (H): N 117.400 117.400 119.456 -2.056 RESID 56 (H): HA 4.300 4.300 4.326 -0.026 RESID 56 (H): C 173.500 173.500 177.423 -3.923 RESID 56 (H): CA 57.000 57.000 59.868 -2.868 RESID 56 (H): CB 28.300 28.300 30.469 -2.169 RESID 56 (H): H 7.640 7.640 8.564 -0.924 RESID 57 (K): N 119.200 119.200 119.319 -0.119 RESID 57 (K): HA 3.600 3.600 3.910 -0.310 RESID 57 (K): C 176.200 176.200 178.892 -2.692 RESID 57 (K): CA 57.600 57.600 59.839 -2.239 RESID 57 (K): CB 29.500 29.500 32.117 -2.617 RESID 57 (K): H 7.620 7.620 8.521 -0.901 RESID 58 (E): N 118.400 118.400 120.035 -1.635 RESID 58 (E): HA 3.970 3.970 4.041 -0.071 RESID 58 (E): C 176.200 176.200 179.101 -2.901 RESID 58 (E): CA 56.200 56.200 58.951 -2.751 RESID 58 (E): CB 26.300 26.300 29.386 -3.086 RESID 58 (E): H 8.490 8.490 8.286 0.204 RESID 59 (S): N 116.100 116.100 116.307 -0.207 RESID 59 (S): HA 4.150 4.150 4.095 0.055 RESID 59 (S): CA 58.400 58.400 61.901 -3.501 RESID 59 (S): CB 60.300 60.300 63.083 -2.783 RESID 59 (S): H 7.790 7.790 8.181 -0.391 RESID 60 (M): N 117.500 117.500 118.219 -0.719 RESID 60 (M): HA 4.170 4.170 3.970 0.200 RESID 60 (M): C 176.400 176.400 177.757 -1.357 RESID 60 (M): CA 54.400 54.400 55.323 -0.923 RESID 60 (M): CB 29.100 29.100 31.181 -2.081 RESID 60 (M): H 7.880 7.880 8.133 -0.253 RESID 61 (R): N 121.300 121.300 121.188 0.112 RESID 61 (R): HA 4.170 4.170 3.984 0.186 RESID 61 (R): C 177.500 177.500 178.218 -0.718 RESID 61 (R): CA 56.100 56.100 59.035 -2.934 RESID 61 (R): CB 27.500 27.500 30.162 -2.662 RESID 61 (R): H 8.290 8.290 8.279 0.011 RESID 62 (A): N 123.200 123.200 121.648 1.552 RESID 62 (A): HA 4.070 4.070 4.117 -0.047 RESID 62 (A): C 176.400 176.400 178.850 -2.450 RESID 62 (A): CA 51.500 51.500 53.941 -2.442 RESID 62 (A): CB 15.100 15.100 18.432 -3.332 RESID 62 (A): H 7.950 7.950 7.737 0.213 RESID 63 (L): N 117.500 117.500 116.800 0.700 RESID 63 (L): HA 4.200 4.200 4.297 -0.097 RESID 63 (L): C 174.400 174.400 178.079 -3.679 RESID 63 (L): CA 52.900 52.900 54.677 -1.777 RESID 63 (L): CB 39.800 39.800 41.937 -2.137 RESID 63 (L): H 7.450 7.450 7.189 0.261 RESID 64 (G): N 106.300 106.300 107.748 -1.448 RESID 64 (G): C 171.400 171.400 174.421 -3.021 RESID 64 (G): CA 42.100 42.100 45.578 -3.478 RESID 64 (G): H 7.780 7.780 7.849 -0.069 RESID 65 (F): N 119.800 119.800 115.288 4.512 RESID 65 (F): HA 4.470 4.470 4.945 -0.475 RESID 65 (F): C 172.300 172.300 174.647 -2.347 RESID 65 (F): CA 54.900 54.900 55.703 -0.803 RESID 65 (F): CB 36.900 36.900 38.338 -1.438 RESID 65 (F): H 7.840 7.840 7.324 0.516 RESID 66 (K): N 124.000 124.000 122.255 1.745 RESID 66 (K): HA 4.260 4.260 4.490 -0.230 RESID 66 (K): C 172.200 172.200 175.329 -3.129 RESID 66 (K): CA 53.200 53.200 56.618 -3.418 RESID 66 (K): CB 29.300 29.300 33.782 -4.482 RESID 66 (K): H 8.370 8.370 8.028 0.342 N HA C CA CB H RESID 5 (M): 2.478 ----- -3.069 -3.064 -3.764 -0.042 RESID 6 (P): ----- -0.092 ----- -2.740 -2.732 ----- RESID 7 (G): -0.089 ----- -3.840 -3.468 ----- -0.218 RESID 8 (L): -1.983 -0.086 -1.530 -2.846 -1.248 0.219 RESID 9 (V): 4.191 -0.303 -1.839 -1.433 -4.279 0.371 RESID 10 (D): -2.613 -0.319 -2.562 -3.199 -2.855 -0.192 RESID 11 (S): -2.722 -0.307 -1.950 -2.444 -2.953 -0.360 RESID 12 (N): -1.502 -0.820 -3.020 4.821 -2.979 -0.308 RESID 13 (P): ----- -0.265 ----- -1.964 -3.156 ----- RESID 14 (A): 1.937 -0.117 -4.520 -3.004 -3.844 -0.039 RESID 16 (P): ----- -0.399 ----- -2.285 -3.629 ----- RESID 17 (E): 1.366 -0.352 -0.892 -1.788 -4.793 0.146 RESID 18 (S): -1.258 -0.365 -2.365 -2.480 -2.994 -0.242 RESID 19 (Q): -0.600 0.055 -1.959 -3.664 -1.872 -0.295 RESID 20 (E): 0.466 0.077 -2.319 -3.358 -2.993 -0.122 RESID 21 (K): -1.750 -0.280 -2.630 -2.283 -4.487 -0.402 RESID 22 (K): 1.045 -0.001 -3.776 -3.966 -1.685 -0.257 RESID 23 (P): ----- -0.068 ----- -3.227 -3.065 ----- RESID 24 (L): -1.028 -0.383 -2.307 -2.643 -2.802 -0.261 RESID 25 (K): -1.229 ----- -3.349 -3.035 -3.070 -0.345 RESID 28 (C): ----- ----- ----- -11.321 1.099 ----- RESID 29 (A): 0.518 -0.447 -3.695 -1.952 -3.330 -0.143 RESID 30 (S): -3.302 -0.457 -0.619 -3.042 -3.352 -0.671 RESID 31 (P): ----- -0.095 ----- -3.201 -2.837 ----- RESID 32 (E): 1.348 -0.116 -0.926 -2.626 -2.924 -0.233 RESID 33 (T): -2.124 -0.116 -0.229 -4.073 -4.764 -0.180 RESID 34 (K): 4.947 -1.172 -4.170 -2.411 -2.324 -0.233 RESID 35 (K): -1.373 -0.258 -2.454 -2.040 -2.454 -0.371 RESID 36 (A): -2.055 -0.105 -2.049 -2.955 -2.971 -0.714 RESID 37 (R): -0.779 -0.332 -3.908 -3.250 -3.098 -0.703 RESID 38 (D): 1.105 -0.090 -2.936 -2.747 -4.157 0.493 RESID 39 (A): -1.279 -0.154 -2.827 -2.944 -3.069 -0.173 RESID 40 (C): -1.003 0.010 -2.956 -4.774 10.528 -0.643 RESID 41 (I): 0.335 -0.841 -2.204 -1.404 -2.345 -0.210 RESID 42 (I): -0.223 -0.072 -3.589 -2.631 -0.977 -0.196 RESID 43 (E): -0.984 -0.071 -2.657 -2.792 -2.117 -0.322 RESID 44 (K): 0.241 -0.122 -2.035 -2.449 -3.133 0.433 RESID 45 (G): 0.194 ----- -2.789 -3.389 ----- -0.069 RESID 46 (E): -0.736 -0.832 -0.620 0.570 -2.887 0.206 RESID 47 (E): 2.143 -0.370 -2.577 0.222 -4.724 1.645 RESID 48 (H): 2.706 0.646 -1.708 -5.045 0.972 -1.185 RESID 49 (C): -3.668 0.370 -2.579 -6.788 13.528 -0.544 RESID 50 (G): 3.951 ----- -3.220 -2.048 ----- 0.403 RESID 51 (H): ----- ----- -1.882 -2.152 -4.031 ----- RESID 52 (L): 0.234 -0.102 -0.669 -3.192 -1.774 -1.096 RESID 53 (I): 3.325 -0.218 -2.050 -2.891 -1.940 -0.376 RESID 54 (E): 0.139 0.088 -3.246 -3.865 -3.592 0.226 RESID 55 (A): -1.036 0.092 -1.200 -3.085 -3.082 -0.123 RESID 56 (H): -2.056 -0.026 -3.923 -2.868 -2.169 -0.924 RESID 57 (K): -0.119 -0.310 -2.692 -2.239 -2.617 -0.901 RESID 58 (E): -1.635 -0.071 -2.901 -2.751 -3.086 0.204 RESID 59 (S): -0.207 0.055 ----- -3.501 -2.783 -0.391 RESID 60 (M): -0.719 0.200 -1.357 -0.923 -2.081 -0.253 RESID 61 (R): 0.112 0.186 -0.718 -2.934 -2.662 0.011 RESID 62 (A): 1.552 -0.047 -2.450 -2.442 -3.332 0.213 RESID 63 (L): 0.700 -0.097 -3.679 -1.777 -2.137 0.261 RESID 64 (G): -1.448 ----- -3.021 -3.478 ----- -0.069 RESID 65 (F): 4.512 -0.475 -2.347 -0.803 -1.438 0.516 RESID 66 (K): 1.745 -0.230 -3.129 -3.418 -4.482 0.342 DATA CS_STAT_INFO N RMS: 1.962 ppm Count: 53 Average Difference: -0.007 +/- 1.981 ppm DATA CS_STAT_INFO HA RMS: 0.346 ppm Count: 60 Average Difference: 0.137 +/- 0.320 ppm DATA CS_STAT_INFO C RMS: 2.646 ppm Count: 53 Average Difference: 2.450 +/- 1.010 ppm DATA CS_STAT_INFO CA RMS: 3.310 ppm Count: 60 Average Difference: 2.748 +/- 1.861 ppm DATA CS_STAT_INFO CB RMS: 3.784 ppm Count: 56 Average Difference: 2.311 +/- 3.024 ppm DATA CS_STAT_INFO HN RMS: 0.489 ppm Count: 53 Average Difference: 0.143 +/- 0.472 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 4 (T): N 117.400 117.400 117.184 0.216 RESID 4 (T): HA 4.130 4.130 4.080 0.050 RESID 4 (T): C 170.800 170.800 173.327 -2.527 RESID 4 (T): CA 58.800 58.800 60.754 -1.954 RESID 4 (T): CB 67.000 67.000 69.889 -2.889 RESID 4 (T): H 7.980 7.980 8.054 -0.074 RESID 5 (M): N 124.400 124.400 125.038 -0.638 RESID 5 (M): C 171.200 171.200 174.221 -3.021 RESID 5 (M): CA 50.400 50.400 51.547 -1.147 RESID 5 (M): CB 29.600 29.600 32.780 -3.180 RESID 5 (M): H 8.250 8.250 8.078 0.172 RESID 6 (P): HA 4.280 4.280 4.691 -0.411 RESID 6 (P): CA 60.500 60.500 62.435 -1.935 RESID 6 (P): CB 29.200 29.200 32.605 -3.405 RESID 7 (G): N 109.000 109.000 110.118 -1.118 RESID 7 (G): C 171.200 171.200 175.129 -3.929 RESID 7 (G): CA 42.400 42.400 45.329 -2.929 RESID 7 (G): H 8.360 8.360 8.690 -0.330 RESID 8 (L): N 121.700 121.700 118.716 2.984 RESID 8 (L): HA 4.260 4.260 4.558 -0.298 RESID 8 (L): C 174.600 174.600 175.691 -1.091 RESID 8 (L): CA 52.300 52.300 55.051 -2.751 RESID 8 (L): CB 39.400 39.400 40.992 -1.592 RESID 8 (L): H 7.920 7.920 8.132 -0.212 RESID 9 (V): N 120.900 120.900 120.977 -0.077 RESID 9 (V): HA 3.980 3.980 4.219 -0.239 RESID 9 (V): C 172.900 172.900 175.111 -2.211 RESID 9 (V): CA 59.400 59.400 62.044 -2.644 RESID 9 (V): CB 30.000 30.000 35.041 -5.041 RESID 9 (V): H 8.050 8.050 7.487 0.562 RESID 10 (D): N 124.300 124.300 128.131 -3.831 RESID 10 (D): HA 4.470 4.470 4.710 -0.240 RESID 10 (D): C 173.100 173.100 175.923 -2.823 RESID 10 (D): CA 51.500 51.500 55.611 -4.111 RESID 10 (D): CB 38.300 38.300 40.902 -2.602 RESID 10 (D): H 8.300 8.300 8.718 -0.418 RESID 11 (S): N 116.400 116.400 118.607 -2.207 RESID 11 (S): HA 4.290 4.290 4.544 -0.254 RESID 11 (S): C 171.200 171.200 173.944 -2.744 RESID 11 (S): CA 55.500 55.500 58.360 -2.860 RESID 11 (S): CB 60.900 60.900 63.789 -2.889 RESID 11 (S): H 8.130 8.130 8.563 -0.433 RESID 12 (N): N 121.600 121.600 119.516 2.084 RESID 12 (N): HA 4.230 4.230 4.953 -0.723 RESID 12 (N): C 170.000 170.000 172.807 -2.807 RESID 12 (N): CA 56.500 56.500 51.559 4.941 RESID 12 (N): CB 36.000 36.000 39.637 -3.637 RESID 12 (N): H 8.360 8.360 7.704 0.656 RESID 13 (P): HA 4.290 4.290 4.607 -0.317 RESID 13 (P): CA 60.300 60.300 62.426 -2.126 RESID 13 (P): CB 29.200 29.200 32.305 -3.105 RESID 14 (A): N 125.700 125.700 122.943 2.757 RESID 14 (A): HA 4.410 4.410 4.404 0.006 RESID 14 (A): C 172.200 172.200 176.328 -4.128 RESID 14 (A): CA 47.500 47.500 51.361 -3.861 RESID 14 (A): CB 15.100 15.100 17.915 -2.815 RESID 14 (A): H 8.260 8.260 8.166 0.094 RESID 16 (P): HA 4.280 4.280 4.688 -0.408 RESID 16 (P): CA 60.500 60.500 62.754 -2.254 RESID 16 (P): CB 29.200 29.200 33.442 -4.242 RESID 17 (E): N 120.600 120.600 118.969 1.631 RESID 17 (E): HA 4.120 4.120 4.354 -0.234 RESID 17 (E): C 173.900 173.900 176.585 -2.685 RESID 17 (E): CA 54.100 54.100 56.559 -2.459 RESID 17 (E): CB 27.100 27.100 29.984 -2.884 RESID 17 (E): H 8.550 8.550 8.632 -0.082 RESID 18 (S): N 116.400 116.400 118.122 -1.722 RESID 18 (S): HA 4.310 4.310 4.521 -0.211 RESID 18 (S): C 171.900 171.900 173.823 -1.923 RESID 18 (S): CA 55.600 55.600 58.261 -2.661 RESID 18 (S): CB 60.800 60.800 63.431 -2.631 RESID 18 (S): H 8.240 8.240 8.116 0.124 RESID 19 (Q): N 122.300 122.300 123.956 -1.656 RESID 19 (Q): HA 4.200 4.200 4.548 -0.348 RESID 19 (Q): C 173.100 173.100 174.783 -1.683 RESID 19 (Q): CA 53.000 53.000 55.722 -2.722 RESID 19 (Q): CB 26.500 26.500 30.689 -4.189 RESID 19 (Q): H 8.310 8.310 8.607 -0.297 RESID 20 (E): N 121.600 121.600 122.970 -1.370 RESID 20 (E): HA 4.290 4.290 4.369 -0.079 RESID 20 (E): C 173.500 173.500 174.726 -1.226 RESID 20 (E): CA 53.900 53.900 56.614 -2.714 RESID 20 (E): CB 27.400 27.400 30.417 -3.017 RESID 20 (E): H 8.240 8.240 8.663 -0.423 RESID 21 (K): N 122.900 122.900 123.269 -0.369 RESID 21 (K): HA 4.180 4.180 4.329 -0.149 RESID 21 (K): C 173.400 173.400 176.035 -2.635 RESID 21 (K): CA 53.300 53.300 56.680 -3.380 RESID 21 (K): CB 29.800 29.800 32.872 -3.072 RESID 21 (K): H 8.260 8.260 8.114 0.146 RESID 22 (K): N 124.000 124.000 125.018 -1.018 RESID 22 (K): HA 4.450 4.450 4.759 -0.309 RESID 22 (K): C 171.500 171.500 174.425 -2.925 RESID 22 (K): CA 51.200 51.200 53.504 -2.304 RESID 22 (K): CB 29.500 29.500 32.873 -3.373 RESID 22 (K): H 8.220 8.220 8.354 -0.134 RESID 23 (P): HA 4.290 4.290 4.509 -0.219 RESID 23 (P): CA 60.100 60.100 62.900 -2.800 RESID 23 (P): CB 29.200 29.200 32.132 -2.932 RESID 24 (L): N 122.700 122.700 125.196 -2.496 RESID 24 (L): HA 4.160 4.160 4.307 -0.147 RESID 24 (L): C 174.400 174.400 176.601 -2.201 RESID 24 (L): CA 52.400 52.400 55.772 -3.372 RESID 24 (L): CB 39.600 39.600 42.745 -3.146 RESID 24 (L): H 8.270 8.270 8.250 0.020 RESID 25 (K): N 123.400 123.400 126.261 -2.861 RESID 25 (K): C 171.600 171.600 174.812 -3.212 RESID 25 (K): CA 50.900 50.900 54.745 -3.845 RESID 25 (K): CB 29.800 29.800 33.439 -3.639 RESID 25 (K): H 8.180 8.180 8.570 -0.390 RESID 28 (C): CA 46.000 46.000 59.078 -13.078 RESID 28 (C): CB 31.000 31.000 27.559 3.441 RESID 29 (A): N 123.800 123.800 122.641 1.159 RESID 29 (A): HA 4.150 4.150 4.561 -0.411 RESID 29 (A): C 173.200 173.200 175.379 -2.179 RESID 29 (A): CA 49.700 49.700 51.823 -2.123 RESID 29 (A): CB 17.600 17.600 20.432 -2.832 RESID 29 (A): H 8.050 8.050 7.551 0.499 RESID 30 (S): N 112.800 112.800 115.080 -2.280 RESID 30 (S): HA 4.580 4.580 5.081 -0.501 RESID 30 (S): C 173.300 173.300 173.355 -0.055 RESID 30 (S): CA 52.600 52.600 55.298 -2.699 RESID 30 (S): CB 59.400 59.400 63.600 -4.200 RESID 30 (S): H 8.270 8.270 8.781 -0.511 RESID 31 (P): HA 4.160 4.160 4.395 -0.235 RESID 31 (P): CA 61.800 61.800 64.733 -2.933 RESID 31 (P): CB 29.300 29.300 31.928 -2.628 RESID 32 (E): N 119.100 119.100 117.515 1.585 RESID 32 (E): HA 4.060 4.060 4.062 -0.002 RESID 32 (E): C 177.300 177.300 178.578 -1.278 RESID 32 (E): CA 56.900 56.900 59.502 -2.602 RESID 32 (E): CB 26.000 26.000 28.559 -2.559 RESID 32 (E): H 8.720 8.720 9.074 -0.354 RESID 33 (T): N 110.800 110.800 112.327 -1.527 RESID 33 (T): HA 4.040 4.040 4.184 -0.144 RESID 33 (T): C 176.000 176.000 176.416 -0.416 RESID 33 (T): CA 61.700 61.700 65.794 -4.094 RESID 33 (T): CB 64.100 64.100 69.099 -4.999 RESID 33 (T): H 7.620 7.620 7.722 -0.102 RESID 34 (K): N 127.100 127.100 120.989 6.111 RESID 34 (K): HA 2.920 2.920 3.929 -1.009 RESID 34 (K): C 174.300 174.300 178.626 -4.326 RESID 34 (K): CA 57.300 57.300 59.068 -1.768 RESID 34 (K): CB 30.000 30.000 31.698 -1.698 RESID 34 (K): H 7.740 7.740 8.093 -0.353 RESID 35 (K): N 118.500 118.500 120.420 -1.920 RESID 35 (K): HA 3.890 3.890 4.031 -0.141 RESID 35 (K): C 176.500 176.500 178.817 -2.317 RESID 35 (K): CA 56.700 56.700 58.672 -1.972 RESID 35 (K): CB 29.500 29.500 31.782 -2.282 RESID 35 (K): H 7.880 7.880 8.209 -0.329 RESID 36 (A): N 120.100 120.100 121.756 -1.656 RESID 36 (A): HA 4.040 4.040 4.120 -0.080 RESID 36 (A): C 177.600 177.600 179.691 -2.091 RESID 36 (A): CA 52.000 52.000 54.924 -2.924 RESID 36 (A): CB 15.400 15.400 18.341 -2.941 RESID 36 (A): H 7.490 7.490 7.954 -0.464 RESID 37 (R): N 118.500 118.500 119.069 -0.569 RESID 37 (R): HA 3.620 3.620 3.893 -0.273 RESID 37 (R): C 174.100 174.100 177.737 -3.637 RESID 37 (R): CA 56.600 56.600 60.007 -3.407 RESID 37 (R): CB 27.100 27.100 30.132 -3.032 RESID 37 (R): H 7.630 7.630 8.471 -0.841 RESID 38 (D): N 120.200 120.200 119.140 1.060 RESID 38 (D): HA 4.270 4.270 4.304 -0.034 RESID 38 (D): C 175.500 175.500 178.295 -2.795 RESID 38 (D): CA 54.700 54.700 57.565 -2.865 RESID 38 (D): CB 36.200 36.200 40.626 -4.426 RESID 38 (D): H 8.680 8.680 8.122 0.558 RESID 39 (A): N 121.100 121.100 121.009 0.091 RESID 39 (A): HA 4.010 4.010 3.920 0.090 RESID 39 (A): C 176.800 176.800 178.845 -2.045 RESID 39 (A): CA 52.100 52.100 55.776 -3.676 RESID 39 (A): CB 15.200 15.200 18.367 -3.167 RESID 39 (A): H 8.040 8.040 7.997 0.043 RESID 40 (C): N 117.600 117.600 117.791 -0.191 RESID 40 (C): HA 4.180 4.180 4.225 -0.045 RESID 40 (C): C 173.800 173.800 176.912 -3.112 RESID 40 (C): CA 57.900 57.900 62.697 -4.798 RESID 40 (C): CB 36.400 36.400 26.064 10.336 RESID 40 (C): H 7.340 7.340 8.009 -0.669 RESID 41 (I): N 121.500 121.500 121.335 0.165 RESID 41 (I): HA 3.050 3.050 3.874 -0.824 RESID 41 (I): C 176.100 176.100 178.639 -2.539 RESID 41 (I): CA 63.400 63.400 64.431 -1.031 RESID 41 (I): CB 35.300 35.300 37.675 -2.376 RESID 41 (I): H 8.230 8.230 8.565 -0.335 RESID 42 (I): N 119.200 119.200 120.496 -1.296 RESID 42 (I): HA 3.690 3.690 3.722 -0.032 RESID 42 (I): C 174.200 174.200 177.924 -3.724 RESID 42 (I): CA 61.300 61.300 64.461 -3.161 RESID 42 (I): CB 35.800 35.800 36.722 -0.923 RESID 42 (I): H 7.770 7.770 8.391 -0.621 RESID 43 (E): N 118.700 118.700 119.363 -0.663 RESID 43 (E): HA 4.050 4.050 4.163 -0.113 RESID 43 (E): C 175.300 175.300 177.953 -2.653 RESID 43 (E): CA 56.300 56.300 58.632 -2.332 RESID 43 (E): CB 28.200 28.200 30.165 -1.965 RESID 43 (E): H 7.600 7.600 7.949 -0.349 RESID 44 (K): N 114.600 114.600 114.545 0.055 RESID 44 (K): HA 4.450 4.450 4.541 -0.091 RESID 44 (K): C 174.500 174.500 175.835 -1.335 RESID 44 (K): CA 53.800 53.800 56.189 -2.389 RESID 44 (K): CB 32.700 32.700 35.352 -2.652 RESID 44 (K): H 8.860 8.860 8.445 0.415 RESID 45 (G): N 108.700 108.700 108.705 -0.005 RESID 45 (G): C 171.000 171.000 175.097 -4.097 RESID 45 (G): CA 41.300 41.300 44.545 -3.245 RESID 45 (G): H 7.690 7.690 7.553 0.137 RESID 46 (E): N 120.800 120.800 122.452 -1.652 RESID 46 (E): HA 3.440 3.440 3.837 -0.397 RESID 46 (E): C 175.800 175.800 178.394 -2.594 RESID 46 (E): CA 58.300 58.300 60.026 -1.726 RESID 46 (E): CB 27.100 27.100 29.561 -2.461 RESID 46 (E): H 8.900 8.900 8.933 -0.033 RESID 47 (E): N 118.700 118.700 117.811 0.889 RESID 47 (E): HA 3.940 3.940 4.052 -0.112 RESID 47 (E): C 174.300 174.300 177.580 -3.280 RESID 47 (E): CA 55.900 55.900 58.138 -2.238 RESID 47 (E): CB 25.500 25.500 28.581 -3.081 RESID 47 (E): H 9.530 9.530 8.812 0.718 RESID 48 (H): N 117.500 117.500 115.884 1.616 RESID 48 (H): HA 4.870 4.870 4.821 0.049 RESID 48 (H): C 173.300 173.300 175.326 -2.026 RESID 48 (H): CA 53.100 53.100 56.223 -3.123 RESID 48 (H): CB 28.900 28.900 30.950 -2.050 RESID 48 (H): H 7.500 7.500 7.704 -0.204 RESID 49 (C): N 116.100 116.100 120.631 -4.531 RESID 49 (C): HA 5.050 5.050 4.866 0.184 RESID 49 (C): C 173.700 173.700 175.366 -1.666 RESID 49 (C): CA 51.700 51.700 57.338 -5.638 RESID 49 (C): CB 39.500 39.500 26.634 12.866 RESID 49 (C): H 7.460 7.460 7.736 -0.276 RESID 50 (G): N 112.900 112.900 110.862 2.038 RESID 50 (G): C 172.500 172.500 175.861 -3.361 RESID 50 (G): CA 45.300 45.300 47.450 -2.150 RESID 50 (G): H 9.150 9.150 8.635 0.515 RESID 51 (H): C 175.400 175.400 176.589 -1.189 RESID 51 (H): CA 56.400 56.400 58.566 -2.166 RESID 51 (H): CB 26.000 26.000 29.837 -3.837 RESID 52 (L): N 122.000 122.000 120.773 1.227 RESID 52 (L): HA 4.110 4.110 4.034 0.076 RESID 52 (L): C 177.700 177.700 179.038 -1.338 RESID 52 (L): CA 53.800 53.800 57.160 -3.360 RESID 52 (L): CB 39.500 39.500 41.405 -1.905 RESID 52 (L): H 6.810 6.810 8.106 -1.296 RESID 53 (I): N 124.200 124.200 120.348 3.852 RESID 53 (I): HA 3.430 3.430 3.636 -0.206 RESID 53 (I): C 176.100 176.100 178.353 -2.253 RESID 53 (I): CA 63.200 63.200 66.047 -2.847 RESID 53 (I): CB 35.900 35.900 37.931 -2.031 RESID 53 (I): H 8.170 8.170 8.507 -0.337 RESID 54 (E): N 120.600 120.600 120.212 0.388 RESID 54 (E): HA 4.030 4.030 3.939 0.091 RESID 54 (E): C 175.400 175.400 178.641 -3.241 RESID 54 (E): CA 56.100 56.100 59.816 -3.716 RESID 54 (E): CB 26.000 26.000 29.674 -3.674 RESID 54 (E): H 8.380 8.380 8.152 0.228 RESID 55 (A): N 120.800 120.800 122.067 -1.267 RESID 55 (A): HA 4.120 4.120 3.879 0.241 RESID 55 (A): C 177.900 177.900 178.967 -1.067 RESID 55 (A): CA 52.200 52.200 55.289 -3.089 RESID 55 (A): CB 15.100 15.100 17.915 -2.815 RESID 55 (A): H 7.880 7.880 8.295 -0.415 RESID 56 (H): N 117.400 117.400 119.607 -2.207 RESID 56 (H): HA 4.300 4.300 4.158 0.142 RESID 56 (H): C 173.500 173.500 177.283 -3.783 RESID 56 (H): CA 57.000 57.000 60.133 -3.133 RESID 56 (H): CB 28.300 28.300 30.198 -1.898 RESID 56 (H): H 7.640 7.640 8.375 -0.735 RESID 57 (K): N 119.200 119.200 118.778 0.422 RESID 57 (K): HA 3.600 3.600 3.808 -0.208 RESID 57 (K): C 176.200 176.200 178.952 -2.752 RESID 57 (K): CA 57.600 57.600 59.648 -2.048 RESID 57 (K): CB 29.500 29.500 32.059 -2.558 RESID 57 (K): H 7.620 7.620 8.159 -0.539 RESID 58 (E): N 118.400 118.400 120.094 -1.694 RESID 58 (E): HA 3.970 3.970 4.067 -0.097 RESID 58 (E): C 176.200 176.200 179.077 -2.877 RESID 58 (E): CA 56.200 56.200 58.953 -2.753 RESID 58 (E): CB 26.300 26.300 29.375 -3.075 RESID 58 (E): H 8.490 8.490 8.493 -0.003 RESID 59 (S): N 116.100 116.100 116.085 0.015 RESID 59 (S): HA 4.150 4.150 4.151 -0.001 RESID 59 (S): CA 58.400 58.400 61.918 -3.518 RESID 59 (S): CB 60.300 60.300 63.130 -2.830 RESID 59 (S): H 7.790 7.790 8.236 -0.446 RESID 60 (M): N 117.500 117.500 118.889 -1.389 RESID 60 (M): HA 4.170 4.170 4.114 0.056 RESID 60 (M): C 176.400 176.400 177.609 -1.209 RESID 60 (M): CA 54.400 54.400 55.238 -0.838 RESID 60 (M): CB 29.100 29.100 31.390 -2.290 RESID 60 (M): H 7.880 7.880 8.052 -0.172 RESID 61 (R): N 121.300 121.300 121.555 -0.255 RESID 61 (R): HA 4.170 4.170 3.929 0.241 RESID 61 (R): C 177.500 177.500 178.341 -0.841 RESID 61 (R): CA 56.100 56.100 59.343 -3.243 RESID 61 (R): CB 27.500 27.500 30.178 -2.678 RESID 61 (R): H 8.290 8.290 8.133 0.157 RESID 62 (A): N 123.200 123.200 122.142 1.058 RESID 62 (A): HA 4.070 4.070 4.088 -0.018 RESID 62 (A): C 176.400 176.400 178.808 -2.408 RESID 62 (A): CA 51.500 51.500 54.266 -2.766 RESID 62 (A): CB 15.100 15.100 18.430 -3.330 RESID 62 (A): H 7.950 7.950 7.842 0.108 RESID 63 (L): N 117.500 117.500 116.402 1.098 RESID 63 (L): HA 4.200 4.200 4.216 -0.016 RESID 63 (L): C 174.400 174.400 177.210 -2.810 RESID 63 (L): CA 52.900 52.900 54.256 -1.356 RESID 63 (L): CB 39.800 39.800 40.661 -0.862 RESID 63 (L): H 7.450 7.450 7.469 -0.019 RESID 64 (G): N 106.300 106.300 107.827 -1.527 RESID 64 (G): C 171.400 171.400 175.017 -3.617 RESID 64 (G): CA 42.100 42.100 45.824 -3.724 RESID 64 (G): H 7.780 7.780 7.400 0.380 RESID 65 (F): N 119.800 119.800 115.793 4.007 RESID 65 (F): HA 4.470 4.470 4.958 -0.488 RESID 65 (F): C 172.300 172.300 174.980 -2.680 RESID 65 (F): CA 54.900 54.900 55.941 -1.041 RESID 65 (F): CB 36.900 36.900 39.020 -2.120 RESID 65 (F): H 7.840 7.840 7.552 0.288 RESID 66 (K): N 124.000 124.000 121.203 2.797 RESID 66 (K): HA 4.260 4.260 4.452 -0.192 RESID 66 (K): C 172.200 172.200 175.321 -3.121 RESID 66 (K): CA 53.200 53.200 56.912 -3.712 RESID 66 (K): CB 29.300 29.300 33.629 -4.329 RESID 66 (K): H 8.370 8.370 8.206 0.164 N HA C CA CB H RESID 5 (M): -0.638 ----- -3.021 -1.147 -3.180 0.172 RESID 6 (P): ----- -0.411 ----- -1.935 -3.405 ----- RESID 7 (G): -1.118 ----- -3.929 -2.929 ----- -0.330 RESID 8 (L): 2.984 -0.298 -1.091 -2.751 -1.592 -0.212 RESID 9 (V): -0.077 -0.239 -2.211 -2.644 -5.041 0.562 RESID 10 (D): -3.831 -0.240 -2.823 -4.111 -2.602 -0.418 RESID 11 (S): -2.207 -0.254 -2.744 -2.860 -2.889 -0.433 RESID 12 (N): 2.084 -0.723 -2.807 4.941 -3.637 0.656 RESID 13 (P): ----- -0.317 ----- -2.126 -3.105 ----- RESID 14 (A): 2.757 0.006 -4.128 -3.861 -2.815 0.094 RESID 16 (P): ----- -0.408 ----- -2.254 -4.242 ----- RESID 17 (E): 1.631 -0.234 -2.685 -2.459 -2.884 -0.082 RESID 18 (S): -1.722 -0.211 -1.923 -2.661 -2.631 0.124 RESID 19 (Q): -1.656 -0.348 -1.683 -2.722 -4.189 -0.297 RESID 20 (E): -1.370 -0.079 -1.226 -2.714 -3.017 -0.423 RESID 21 (K): -0.369 -0.149 -2.635 -3.380 -3.072 0.146 RESID 22 (K): -1.018 -0.309 -2.925 -2.304 -3.373 -0.134 RESID 23 (P): ----- -0.219 ----- -2.800 -2.932 ----- RESID 24 (L): -2.496 -0.147 -2.201 -3.372 -3.146 0.020 RESID 25 (K): -2.861 ----- -3.212 -3.845 -3.639 -0.390 RESID 28 (C): ----- ----- ----- -13.078 3.441 ----- RESID 29 (A): 1.159 -0.411 -2.179 -2.123 -2.832 0.499 RESID 30 (S): -2.280 -0.501 -0.055 -2.699 -4.200 -0.511 RESID 31 (P): ----- -0.235 ----- -2.933 -2.628 ----- RESID 32 (E): 1.585 -0.002 -1.278 -2.602 -2.559 -0.354 RESID 33 (T): -1.527 -0.144 -0.416 -4.094 -4.999 -0.102 RESID 34 (K): 6.111 -1.009 -4.326 -1.768 -1.698 -0.353 RESID 35 (K): -1.920 -0.141 -2.317 -1.972 -2.282 -0.329 RESID 36 (A): -1.656 -0.080 -2.091 -2.924 -2.941 -0.464 RESID 37 (R): -0.569 -0.273 -3.637 -3.407 -3.032 -0.841 RESID 38 (D): 1.060 -0.034 -2.795 -2.865 -4.426 0.558 RESID 39 (A): 0.091 0.090 -2.045 -3.676 -3.167 0.043 RESID 40 (C): -0.191 -0.045 -3.112 -4.798 10.336 -0.669 RESID 41 (I): 0.165 -0.824 -2.539 -1.031 -2.376 -0.335 RESID 42 (I): -1.296 -0.032 -3.724 -3.161 -0.923 -0.621 RESID 43 (E): -0.663 -0.113 -2.653 -2.332 -1.965 -0.349 RESID 44 (K): 0.055 -0.091 -1.335 -2.389 -2.652 0.415 RESID 45 (G): -0.005 ----- -4.097 -3.245 ----- 0.137 RESID 46 (E): -1.652 -0.397 -2.594 -1.726 -2.461 -0.033 RESID 47 (E): 0.889 -0.112 -3.280 -2.238 -3.081 0.718 RESID 48 (H): 1.616 0.049 -2.026 -3.123 -2.050 -0.204 RESID 49 (C): -4.531 0.184 -1.666 -5.638 12.866 -0.276 RESID 50 (G): 2.038 ----- -3.361 -2.150 ----- 0.515 RESID 51 (H): ----- ----- -1.189 -2.166 -3.837 ----- RESID 52 (L): 1.227 0.076 -1.338 -3.360 -1.905 -1.296 RESID 53 (I): 3.852 -0.206 -2.253 -2.847 -2.031 -0.337 RESID 54 (E): 0.388 0.091 -3.241 -3.716 -3.674 0.228 RESID 55 (A): -1.267 0.241 -1.067 -3.089 -2.815 -0.415 RESID 56 (H): -2.207 0.142 -3.783 -3.133 -1.898 -0.735 RESID 57 (K): 0.422 -0.208 -2.752 -2.048 -2.558 -0.539 RESID 58 (E): -1.694 -0.097 -2.877 -2.753 -3.075 -0.003 RESID 59 (S): 0.015 -0.001 ----- -3.518 -2.830 -0.446 RESID 60 (M): -1.389 0.056 -1.209 -0.838 -2.290 -0.172 RESID 61 (R): -0.255 0.241 -0.841 -3.243 -2.678 0.157 RESID 62 (A): 1.058 -0.018 -2.408 -2.766 -3.330 0.108 RESID 63 (L): 1.098 -0.016 -2.810 -1.356 -0.862 -0.019 RESID 64 (G): -1.527 ----- -3.617 -3.724 ----- 0.380 RESID 65 (F): 4.007 -0.488 -2.680 -1.041 -2.120 0.288 RESID 66 (K): 2.797 -0.192 -3.121 -3.712 -4.329 0.164 DATA CS_STAT_INFO N RMS: 2.010 ppm Count: 53 Average Difference: 0.088 +/- 2.027 ppm DATA CS_STAT_INFO HA RMS: 0.308 ppm Count: 60 Average Difference: 0.118 +/- 0.287 ppm DATA CS_STAT_INFO C RMS: 2.645 ppm Count: 53 Average Difference: 2.462 +/- 0.976 ppm DATA CS_STAT_INFO CA RMS: 3.389 ppm Count: 60 Average Difference: 2.819 +/- 1.897 ppm DATA CS_STAT_INFO CB RMS: 3.723 ppm Count: 56 Average Difference: 2.288 +/- 2.964 ppm DATA CS_STAT_INFO HN RMS: 0.422 ppm Count: 53 Average Difference: 0.117 +/- 0.409 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 4 (T): N 117.400 117.400 111.253 6.147 RESID 4 (T): HA 4.130 4.130 4.376 -0.246 RESID 4 (T): C 170.800 170.800 174.819 -4.019 RESID 4 (T): CA 58.800 58.800 62.101 -3.301 RESID 4 (T): CB 67.000 67.000 68.678 -1.678 RESID 4 (T): H 7.980 7.980 8.269 -0.289 RESID 5 (M): N 124.400 124.400 122.772 1.628 RESID 5 (M): C 171.200 171.200 174.381 -3.181 RESID 5 (M): CA 50.400 50.400 53.629 -3.228 RESID 5 (M): CB 29.600 29.600 32.078 -2.478 RESID 5 (M): H 8.250 8.250 7.425 0.825 RESID 6 (P): HA 4.280 4.280 4.318 -0.038 RESID 6 (P): CA 60.500 60.500 63.809 -3.309 RESID 6 (P): CB 29.200 29.200 31.714 -2.514 RESID 7 (G): N 109.000 109.000 111.749 -2.749 RESID 7 (G): C 171.200 171.200 174.548 -3.348 RESID 7 (G): CA 42.400 42.400 44.829 -2.429 RESID 7 (G): H 8.360 8.360 8.607 -0.247 RESID 8 (L): N 121.700 121.700 123.579 -1.879 RESID 8 (L): HA 4.260 4.260 4.515 -0.255 RESID 8 (L): C 174.600 174.600 176.279 -1.679 RESID 8 (L): CA 52.300 52.300 54.795 -2.495 RESID 8 (L): CB 39.400 39.400 40.076 -0.676 RESID 8 (L): H 7.920 7.920 8.256 -0.336 RESID 9 (V): N 120.900 120.900 125.406 -4.506 RESID 9 (V): HA 3.980 3.980 4.195 -0.215 RESID 9 (V): C 172.900 172.900 175.650 -2.750 RESID 9 (V): CA 59.400 59.400 61.740 -2.340 RESID 9 (V): CB 30.000 30.000 31.887 -1.887 RESID 9 (V): H 8.050 8.050 7.882 0.168 RESID 10 (D): N 124.300 124.300 128.228 -3.928 RESID 10 (D): HA 4.470 4.470 4.624 -0.154 RESID 10 (D): C 173.100 173.100 175.749 -2.649 RESID 10 (D): CA 51.500 51.500 53.470 -1.970 RESID 10 (D): CB 38.300 38.300 40.327 -2.027 RESID 10 (D): H 8.300 8.300 8.713 -0.413 RESID 11 (S): N 116.400 116.400 117.132 -0.732 RESID 11 (S): HA 4.290 4.290 4.419 -0.129 RESID 11 (S): C 171.200 171.200 174.230 -3.030 RESID 11 (S): CA 55.500 55.500 59.052 -3.552 RESID 11 (S): CB 60.900 60.900 63.632 -2.732 RESID 11 (S): H 8.130 8.130 8.075 0.055 RESID 12 (N): N 121.600 121.600 123.049 -1.449 RESID 12 (N): HA 4.230 4.230 5.054 -0.824 RESID 12 (N): C 170.000 170.000 173.243 -3.243 RESID 12 (N): CA 56.500 56.500 51.886 4.614 RESID 12 (N): CB 36.000 36.000 39.941 -3.941 RESID 12 (N): H 8.360 8.360 8.523 -0.163 RESID 13 (P): HA 4.290 4.290 4.647 -0.357 RESID 13 (P): CA 60.300 60.300 62.924 -2.624 RESID 13 (P): CB 29.200 29.200 32.709 -3.509 RESID 14 (A): N 125.700 125.700 119.983 5.717 RESID 14 (A): HA 4.410 4.410 4.180 0.230 RESID 14 (A): C 172.200 172.200 176.204 -4.004 RESID 14 (A): CA 47.500 47.500 51.899 -4.399 RESID 14 (A): CB 15.100 15.100 17.361 -2.261 RESID 14 (A): H 8.260 8.260 8.298 -0.038 RESID 16 (P): HA 4.280 4.280 4.433 -0.153 RESID 16 (P): CA 60.500 60.500 62.850 -2.350 RESID 16 (P): CB 29.200 29.200 32.202 -3.002 RESID 17 (E): N 120.600 120.600 118.354 2.246 RESID 17 (E): HA 4.120 4.120 4.057 0.063 RESID 17 (E): C 173.900 173.900 176.114 -2.214 RESID 17 (E): CA 54.100 54.100 57.404 -3.304 RESID 17 (E): CB 27.100 27.100 29.796 -2.696 RESID 17 (E): H 8.550 8.550 8.565 -0.015 RESID 18 (S): N 116.400 116.400 115.835 0.565 RESID 18 (S): HA 4.310 4.310 4.456 -0.146 RESID 18 (S): C 171.900 171.900 174.055 -2.155 RESID 18 (S): CA 55.600 55.600 57.713 -2.113 RESID 18 (S): CB 60.800 60.800 63.985 -3.185 RESID 18 (S): H 8.240 8.240 7.596 0.644 RESID 19 (Q): N 122.300 122.300 121.393 0.907 RESID 19 (Q): HA 4.200 4.200 4.315 -0.115 RESID 19 (Q): C 173.100 173.100 176.198 -3.098 RESID 19 (Q): CA 53.000 53.000 55.887 -2.887 RESID 19 (Q): CB 26.500 26.500 28.732 -2.232 RESID 19 (Q): H 8.310 8.310 8.402 -0.092 RESID 20 (E): N 121.600 121.600 123.090 -1.490 RESID 20 (E): HA 4.290 4.290 4.169 0.121 RESID 20 (E): C 173.500 173.500 176.869 -3.369 RESID 20 (E): CA 53.900 53.900 56.463 -2.563 RESID 20 (E): CB 27.400 27.400 30.482 -3.082 RESID 20 (E): H 8.240 8.240 8.492 -0.252 RESID 21 (K): N 122.900 122.900 124.313 -1.413 RESID 21 (K): HA 4.180 4.180 4.160 0.020 RESID 21 (K): C 173.400 173.400 176.864 -3.464 RESID 21 (K): CA 53.300 53.300 56.626 -3.326 RESID 21 (K): CB 29.800 29.800 32.476 -2.676 RESID 21 (K): H 8.260 8.260 8.484 -0.224 RESID 22 (K): N 124.000 124.000 125.736 -1.736 RESID 22 (K): HA 4.450 4.450 4.388 0.062 RESID 22 (K): C 171.500 171.500 175.689 -4.189 RESID 22 (K): CA 51.200 51.200 54.973 -3.773 RESID 22 (K): CB 29.500 29.500 31.406 -1.906 RESID 22 (K): H 8.220 8.220 8.342 -0.122 RESID 23 (P): HA 4.290 4.290 4.315 -0.025 RESID 23 (P): CA 60.100 60.100 63.014 -2.914 RESID 23 (P): CB 29.200 29.200 32.421 -3.221 RESID 24 (L): N 122.700 122.700 120.567 2.133 RESID 24 (L): HA 4.160 4.160 4.705 -0.545 RESID 24 (L): C 174.400 174.400 175.683 -1.283 RESID 24 (L): CA 52.400 52.400 54.352 -1.952 RESID 24 (L): CB 39.600 39.600 44.462 -4.862 RESID 24 (L): H 8.270 8.270 8.103 0.167 RESID 25 (K): N 123.400 123.400 122.797 0.603 RESID 25 (K): C 171.600 171.600 174.554 -2.954 RESID 25 (K): CA 50.900 50.900 53.919 -3.019 RESID 25 (K): CB 29.800 29.800 32.820 -3.020 RESID 25 (K): H 8.180 8.180 8.326 -0.146 RESID 28 (C): CA 46.000 46.000 57.537 -11.537 RESID 28 (C): CB 31.000 31.000 26.442 4.559 RESID 29 (A): N 123.800 123.800 121.557 2.243 RESID 29 (A): HA 4.150 4.150 4.656 -0.506 RESID 29 (A): C 173.200 173.200 176.096 -2.896 RESID 29 (A): CA 49.700 49.700 50.950 -1.250 RESID 29 (A): CB 17.600 17.600 21.195 -3.595 RESID 29 (A): H 8.050 8.050 7.272 0.778 RESID 30 (S): N 112.800 112.800 116.315 -3.515 RESID 30 (S): HA 4.580 4.580 5.054 -0.474 RESID 30 (S): C 173.300 173.300 173.945 -0.645 RESID 30 (S): CA 52.600 52.600 55.121 -2.522 RESID 30 (S): CB 59.400 59.400 63.279 -3.880 RESID 30 (S): H 8.270 8.270 8.750 -0.480 RESID 31 (P): HA 4.160 4.160 4.107 0.053 RESID 31 (P): CA 61.800 61.800 65.144 -3.344 RESID 31 (P): CB 29.300 29.300 31.815 -2.515 RESID 32 (E): N 119.100 119.100 117.278 1.822 RESID 32 (E): HA 4.060 4.060 4.039 0.021 RESID 32 (E): C 177.300 177.300 178.390 -1.090 RESID 32 (E): CA 56.900 56.900 59.372 -2.472 RESID 32 (E): CB 26.000 26.000 28.156 -2.156 RESID 32 (E): H 8.720 8.720 8.928 -0.208 RESID 33 (T): N 110.800 110.800 112.515 -1.715 RESID 33 (T): HA 4.040 4.040 4.188 -0.148 RESID 33 (T): C 176.000 176.000 176.356 -0.356 RESID 33 (T): CA 61.700 61.700 65.260 -3.560 RESID 33 (T): CB 64.100 64.100 68.762 -4.662 RESID 33 (T): H 7.620 7.620 7.779 -0.159 RESID 34 (K): N 127.100 127.100 122.818 4.282 RESID 34 (K): HA 2.920 2.920 3.751 -0.831 RESID 34 (K): C 174.300 174.300 178.379 -4.079 RESID 34 (K): CA 57.300 57.300 60.032 -2.732 RESID 34 (K): CB 30.000 30.000 32.145 -2.145 RESID 34 (K): H 7.740 7.740 7.683 0.057 RESID 35 (K): N 118.500 118.500 118.508 -0.008 RESID 35 (K): HA 3.890 3.890 4.091 -0.201 RESID 35 (K): C 176.500 176.500 178.931 -2.431 RESID 35 (K): CA 56.700 56.700 58.918 -2.218 RESID 35 (K): CB 29.500 29.500 31.938 -2.438 RESID 35 (K): H 7.880 7.880 8.336 -0.456 RESID 36 (A): N 120.100 120.100 122.533 -2.433 RESID 36 (A): HA 4.040 4.040 4.097 -0.057 RESID 36 (A): C 177.600 177.600 179.795 -2.195 RESID 36 (A): CA 52.000 52.000 55.057 -3.057 RESID 36 (A): CB 15.400 15.400 18.255 -2.854 RESID 36 (A): H 7.490 7.490 7.986 -0.496 RESID 37 (R): N 118.500 118.500 118.948 -0.448 RESID 37 (R): HA 3.620 3.620 3.976 -0.356 RESID 37 (R): C 174.100 174.100 178.561 -4.461 RESID 37 (R): CA 56.600 56.600 59.132 -2.532 RESID 37 (R): CB 27.100 27.100 29.570 -2.470 RESID 37 (R): H 7.630 7.630 8.219 -0.589 RESID 38 (D): N 120.200 120.200 119.229 0.971 RESID 38 (D): HA 4.270 4.270 4.401 -0.131 RESID 38 (D): C 175.500 175.500 178.566 -3.066 RESID 38 (D): CA 54.700 54.700 57.214 -2.514 RESID 38 (D): CB 36.200 36.200 40.267 -4.067 RESID 38 (D): H 8.680 8.680 8.326 0.354 RESID 39 (A): N 121.100 121.100 122.209 -1.109 RESID 39 (A): HA 4.010 4.010 4.135 -0.125 RESID 39 (A): C 176.800 176.800 179.776 -2.976 RESID 39 (A): CA 52.100 52.100 55.164 -3.064 RESID 39 (A): CB 15.200 15.200 18.305 -3.105 RESID 39 (A): H 8.040 8.040 8.158 -0.118 RESID 40 (C): N 117.600 117.600 118.048 -0.448 RESID 40 (C): HA 4.180 4.180 4.259 -0.079 RESID 40 (C): C 173.800 173.800 176.699 -2.899 RESID 40 (C): CA 57.900 57.900 62.619 -4.719 RESID 40 (C): CB 36.400 36.400 26.059 10.341 RESID 40 (C): H 7.340 7.340 8.041 -0.701 RESID 41 (I): N 121.500 121.500 121.298 0.202 RESID 41 (I): HA 3.050 3.050 3.967 -0.917 RESID 41 (I): C 176.100 176.100 178.396 -2.296 RESID 41 (I): CA 63.400 63.400 64.143 -0.743 RESID 41 (I): CB 35.300 35.300 37.877 -2.577 RESID 41 (I): H 8.230 8.230 8.429 -0.199 RESID 42 (I): N 119.200 119.200 119.240 -0.040 RESID 42 (I): HA 3.690 3.690 3.657 0.033 RESID 42 (I): C 174.200 174.200 177.749 -3.549 RESID 42 (I): CA 61.300 61.300 64.579 -3.279 RESID 42 (I): CB 35.800 35.800 37.970 -2.170 RESID 42 (I): H 7.770 7.770 8.180 -0.410 RESID 43 (E): N 118.700 118.700 118.806 -0.106 RESID 43 (E): HA 4.050 4.050 4.165 -0.115 RESID 43 (E): C 175.300 175.300 177.648 -2.348 RESID 43 (E): CA 56.300 56.300 58.754 -2.454 RESID 43 (E): CB 28.200 28.200 30.053 -1.853 RESID 43 (E): H 7.600 7.600 7.923 -0.323 RESID 44 (K): N 114.600 114.600 115.811 -1.211 RESID 44 (K): HA 4.450 4.450 4.504 -0.054 RESID 44 (K): C 174.500 174.500 176.376 -1.876 RESID 44 (K): CA 53.800 53.800 56.600 -2.800 RESID 44 (K): CB 32.700 32.700 35.372 -2.672 RESID 44 (K): H 8.860 8.860 8.523 0.337 RESID 45 (G): N 108.700 108.700 107.266 1.434 RESID 45 (G): C 171.000 171.000 174.689 -3.689 RESID 45 (G): CA 41.300 41.300 45.200 -3.900 RESID 45 (G): H 7.690 7.690 7.476 0.214 RESID 46 (E): N 120.800 120.800 121.351 -0.551 RESID 46 (E): HA 3.440 3.440 4.205 -0.765 RESID 46 (E): C 175.800 175.800 176.167 -0.367 RESID 46 (E): CA 58.300 58.300 58.229 0.071 RESID 46 (E): CB 27.100 27.100 29.584 -2.484 RESID 46 (E): H 8.900 8.900 8.799 0.101 RESID 47 (E): N 118.700 118.700 117.978 0.722 RESID 47 (E): HA 3.940 3.940 4.265 -0.325 RESID 47 (E): C 174.300 174.300 175.390 -1.090 RESID 47 (E): CA 55.900 55.900 55.292 0.608 RESID 47 (E): CB 25.500 25.500 30.265 -4.765 RESID 47 (E): H 9.530 9.530 7.875 1.655 RESID 48 (H): N 117.500 117.500 113.983 3.517 RESID 48 (H): HA 4.870 4.870 4.296 0.574 RESID 48 (H): C 173.300 173.300 174.685 -1.385 RESID 48 (H): CA 53.100 53.100 56.748 -3.648 RESID 48 (H): CB 28.900 28.900 27.952 0.948 RESID 48 (H): H 7.500 7.500 8.458 -0.958 RESID 49 (C): N 116.100 116.100 117.103 -1.003 RESID 49 (C): HA 5.050 5.050 4.997 0.053 RESID 49 (C): C 173.700 173.700 176.469 -2.769 RESID 49 (C): CA 51.700 51.700 58.002 -6.302 RESID 49 (C): CB 39.500 39.500 26.266 13.234 RESID 49 (C): H 7.460 7.460 8.631 -1.171 RESID 50 (G): N 112.900 112.900 109.547 3.353 RESID 50 (G): C 172.500 172.500 175.706 -3.206 RESID 50 (G): CA 45.300 45.300 47.328 -2.028 RESID 50 (G): H 9.150 9.150 8.673 0.477 RESID 51 (H): C 175.400 175.400 177.136 -1.736 RESID 51 (H): CA 56.400 56.400 58.814 -2.414 RESID 51 (H): CB 26.000 26.000 29.658 -3.658 RESID 52 (L): N 122.000 122.000 120.935 1.065 RESID 52 (L): HA 4.110 4.110 4.272 -0.162 RESID 52 (L): C 177.700 177.700 179.072 -1.372 RESID 52 (L): CA 53.800 53.800 57.153 -3.353 RESID 52 (L): CB 39.500 39.500 41.339 -1.839 RESID 52 (L): H 6.810 6.810 7.958 -1.148 RESID 53 (I): N 124.200 124.200 121.210 2.990 RESID 53 (I): HA 3.430 3.430 3.756 -0.326 RESID 53 (I): C 176.100 176.100 178.508 -2.408 RESID 53 (I): CA 63.200 63.200 65.937 -2.737 RESID 53 (I): CB 35.900 35.900 37.994 -2.094 RESID 53 (I): H 8.170 8.170 8.332 -0.162 RESID 54 (E): N 120.600 120.600 120.546 0.054 RESID 54 (E): HA 4.030 4.030 3.948 0.082 RESID 54 (E): C 175.400 175.400 178.626 -3.226 RESID 54 (E): CA 56.100 56.100 59.949 -3.849 RESID 54 (E): CB 26.000 26.000 29.636 -3.636 RESID 54 (E): H 8.380 8.380 8.475 -0.095 RESID 55 (A): N 120.800 120.800 122.266 -1.466 RESID 55 (A): HA 4.120 4.120 4.094 0.026 RESID 55 (A): C 177.900 177.900 179.330 -1.430 RESID 55 (A): CA 52.200 52.200 55.078 -2.878 RESID 55 (A): CB 15.100 15.100 18.310 -3.210 RESID 55 (A): H 7.880 7.880 8.048 -0.168 RESID 56 (H): N 117.400 117.400 118.614 -1.214 RESID 56 (H): HA 4.300 4.300 4.298 0.002 RESID 56 (H): C 173.500 173.500 177.383 -3.883 RESID 56 (H): CA 57.000 57.000 59.106 -2.106 RESID 56 (H): CB 28.300 28.300 30.287 -1.987 RESID 56 (H): H 7.640 7.640 8.541 -0.901 RESID 57 (K): N 119.200 119.200 119.191 0.009 RESID 57 (K): HA 3.600 3.600 3.885 -0.285 RESID 57 (K): C 176.200 176.200 178.938 -2.738 RESID 57 (K): CA 57.600 57.600 59.481 -1.881 RESID 57 (K): CB 29.500 29.500 32.036 -2.536 RESID 57 (K): H 7.620 7.620 8.357 -0.737 RESID 58 (E): N 118.400 118.400 120.573 -2.173 RESID 58 (E): HA 3.970 3.970 4.038 -0.068 RESID 58 (E): C 176.200 176.200 179.070 -2.870 RESID 58 (E): CA 56.200 56.200 59.127 -2.927 RESID 58 (E): CB 26.300 26.300 29.359 -3.059 RESID 58 (E): H 8.490 8.490 8.490 -0.000 RESID 59 (S): N 116.100 116.100 115.489 0.611 RESID 59 (S): HA 4.150 4.150 4.229 -0.079 RESID 59 (S): CA 58.400 58.400 61.642 -3.242 RESID 59 (S): CB 60.300 60.300 63.149 -2.849 RESID 59 (S): H 7.790 7.790 8.227 -0.437 RESID 60 (M): N 117.500 117.500 116.979 0.521 RESID 60 (M): HA 4.170 4.170 4.322 -0.152 RESID 60 (M): C 176.400 176.400 178.117 -1.717 RESID 60 (M): CA 54.400 54.400 54.925 -0.525 RESID 60 (M): CB 29.100 29.100 31.848 -2.748 RESID 60 (M): H 7.880 7.880 7.938 -0.058 RESID 61 (R): N 121.300 121.300 122.044 -0.744 RESID 61 (R): HA 4.170 4.170 3.958 0.212 RESID 61 (R): C 177.500 177.500 178.467 -0.967 RESID 61 (R): CA 56.100 56.100 59.361 -3.261 RESID 61 (R): CB 27.500 27.500 30.172 -2.672 RESID 61 (R): H 8.290 8.290 8.441 -0.151 RESID 62 (A): N 123.200 123.200 122.732 0.468 RESID 62 (A): HA 4.070 4.070 4.117 -0.047 RESID 62 (A): C 176.400 176.400 178.224 -1.824 RESID 62 (A): CA 51.500 51.500 54.293 -2.793 RESID 62 (A): CB 15.100 15.100 18.517 -3.417 RESID 62 (A): H 7.950 7.950 8.046 -0.096 RESID 63 (L): N 117.500 117.500 117.095 0.405 RESID 63 (L): HA 4.200 4.200 4.319 -0.119 RESID 63 (L): C 174.400 174.400 177.272 -2.872 RESID 63 (L): CA 52.900 52.900 53.820 -0.920 RESID 63 (L): CB 39.800 39.800 40.551 -0.751 RESID 63 (L): H 7.450 7.450 7.470 -0.020 RESID 64 (G): N 106.300 106.300 108.582 -2.282 RESID 64 (G): C 171.400 171.400 175.434 -4.034 RESID 64 (G): CA 42.100 42.100 46.358 -4.258 RESID 64 (G): H 7.780 7.780 7.889 -0.109 RESID 65 (F): N 119.800 119.800 116.987 2.813 RESID 65 (F): HA 4.470 4.470 4.850 -0.380 RESID 65 (F): C 172.300 172.300 175.757 -3.457 RESID 65 (F): CA 54.900 54.900 56.099 -1.199 RESID 65 (F): CB 36.900 36.900 38.445 -1.545 RESID 65 (F): H 7.840 7.840 7.395 0.445 RESID 66 (K): N 124.000 124.000 121.116 2.884 RESID 66 (K): HA 4.260 4.260 4.430 -0.170 RESID 66 (K): C 172.200 172.200 176.036 -3.836 RESID 66 (K): CA 53.200 53.200 56.946 -3.746 RESID 66 (K): CB 29.300 29.300 33.642 -4.342 RESID 66 (K): H 8.370 8.370 7.928 0.442 N HA C CA CB H RESID 5 (M): 1.628 ----- -3.181 -3.228 -2.478 0.825 RESID 6 (P): ----- -0.038 ----- -3.309 -2.514 ----- RESID 7 (G): -2.749 ----- -3.348 -2.429 ----- -0.247 RESID 8 (L): -1.879 -0.255 -1.679 -2.495 -0.676 -0.336 RESID 9 (V): -4.506 -0.215 -2.750 -2.340 -1.887 0.168 RESID 10 (D): -3.928 -0.154 -2.649 -1.970 -2.027 -0.413 RESID 11 (S): -0.732 -0.129 -3.030 -3.552 -2.732 0.055 RESID 12 (N): -1.449 -0.824 -3.243 4.614 -3.941 -0.163 RESID 13 (P): ----- -0.357 ----- -2.624 -3.509 ----- RESID 14 (A): 5.717 0.230 -4.004 -4.399 -2.261 -0.038 RESID 16 (P): ----- -0.153 ----- -2.350 -3.002 ----- RESID 17 (E): 2.246 0.063 -2.214 -3.304 -2.696 -0.015 RESID 18 (S): 0.565 -0.146 -2.155 -2.113 -3.185 0.644 RESID 19 (Q): 0.907 -0.115 -3.098 -2.887 -2.232 -0.092 RESID 20 (E): -1.490 0.121 -3.369 -2.563 -3.082 -0.252 RESID 21 (K): -1.413 0.020 -3.464 -3.326 -2.676 -0.224 RESID 22 (K): -1.736 0.062 -4.189 -3.773 -1.906 -0.122 RESID 23 (P): ----- -0.025 ----- -2.914 -3.221 ----- RESID 24 (L): 2.133 -0.545 -1.283 -1.952 -4.862 0.167 RESID 25 (K): 0.603 ----- -2.954 -3.019 -3.020 -0.146 RESID 28 (C): ----- ----- ----- -11.537 4.559 ----- RESID 29 (A): 2.243 -0.506 -2.896 -1.250 -3.595 0.778 RESID 30 (S): -3.515 -0.474 -0.645 -2.522 -3.880 -0.480 RESID 31 (P): ----- 0.053 ----- -3.344 -2.515 ----- RESID 32 (E): 1.822 0.021 -1.090 -2.472 -2.156 -0.208 RESID 33 (T): -1.715 -0.148 -0.356 -3.560 -4.662 -0.159 RESID 34 (K): 4.282 -0.831 -4.079 -2.732 -2.145 0.057 RESID 35 (K): -0.008 -0.201 -2.431 -2.218 -2.438 -0.456 RESID 36 (A): -2.433 -0.057 -2.195 -3.057 -2.854 -0.496 RESID 37 (R): -0.448 -0.356 -4.461 -2.532 -2.470 -0.589 RESID 38 (D): 0.971 -0.131 -3.066 -2.514 -4.067 0.354 RESID 39 (A): -1.109 -0.125 -2.976 -3.064 -3.105 -0.118 RESID 40 (C): -0.448 -0.079 -2.899 -4.719 10.341 -0.701 RESID 41 (I): 0.202 -0.917 -2.296 -0.743 -2.577 -0.199 RESID 42 (I): -0.040 0.033 -3.549 -3.279 -2.170 -0.410 RESID 43 (E): -0.106 -0.115 -2.348 -2.454 -1.853 -0.323 RESID 44 (K): -1.211 -0.054 -1.876 -2.800 -2.672 0.337 RESID 45 (G): 1.434 ----- -3.689 -3.900 ----- 0.214 RESID 46 (E): -0.551 -0.765 -0.367 0.071 -2.484 0.101 RESID 47 (E): 0.722 -0.325 -1.090 0.608 -4.765 1.655 RESID 48 (H): 3.517 0.574 -1.385 -3.648 0.948 -0.958 RESID 49 (C): -1.003 0.053 -2.769 -6.302 13.234 -1.171 RESID 50 (G): 3.353 ----- -3.206 -2.028 ----- 0.477 RESID 51 (H): ----- ----- -1.736 -2.414 -3.658 ----- RESID 52 (L): 1.065 -0.162 -1.372 -3.353 -1.839 -1.148 RESID 53 (I): 2.990 -0.326 -2.408 -2.737 -2.094 -0.162 RESID 54 (E): 0.054 0.082 -3.226 -3.849 -3.636 -0.095 RESID 55 (A): -1.466 0.026 -1.430 -2.878 -3.210 -0.168 RESID 56 (H): -1.214 0.002 -3.883 -2.106 -1.987 -0.901 RESID 57 (K): 0.009 -0.285 -2.738 -1.881 -2.536 -0.737 RESID 58 (E): -2.173 -0.068 -2.870 -2.927 -3.059 -0.000 RESID 59 (S): 0.611 -0.079 ----- -3.242 -2.849 -0.437 RESID 60 (M): 0.521 -0.152 -1.717 -0.525 -2.748 -0.058 RESID 61 (R): -0.744 0.212 -0.967 -3.261 -2.672 -0.151 RESID 62 (A): 0.468 -0.047 -1.824 -2.793 -3.417 -0.096 RESID 63 (L): 0.405 -0.119 -2.872 -0.920 -0.751 -0.020 RESID 64 (G): -2.282 ----- -4.034 -4.258 ----- -0.109 RESID 65 (F): 2.813 -0.380 -3.457 -1.199 -1.545 0.445 RESID 66 (K): 2.884 -0.170 -3.836 -3.746 -4.342 0.442 DATA CS_STAT_INFO N RMS: 2.223 ppm Count: 53 Average Difference: -0.188 +/- 2.236 ppm DATA CS_STAT_INFO HA RMS: 0.312 ppm Count: 60 Average Difference: 0.117 +/- 0.291 ppm DATA CS_STAT_INFO C RMS: 2.812 ppm Count: 53 Average Difference: 2.616 +/- 1.041 ppm DATA CS_STAT_INFO CA RMS: 3.315 ppm Count: 60 Average Difference: 2.755 +/- 1.858 ppm DATA CS_STAT_INFO CB RMS: 3.649 ppm Count: 56 Average Difference: 2.058 +/- 3.040 ppm DATA CS_STAT_INFO HN RMS: 0.499 ppm Count: 53 Average Difference: 0.113 +/- 0.491 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 4 (T): N 117.400 117.400 117.513 -0.113 RESID 4 (T): HA 4.130 4.130 4.351 -0.221 RESID 4 (T): C 170.800 170.800 172.693 -1.893 RESID 4 (T): CA 58.800 58.800 59.810 -1.010 RESID 4 (T): CB 67.000 67.000 71.846 -4.846 RESID 4 (T): H 7.980 7.980 7.323 0.657 RESID 5 (M): N 124.400 124.400 121.153 3.247 RESID 5 (M): C 171.200 171.200 175.157 -3.957 RESID 5 (M): CA 50.400 50.400 55.031 -4.631 RESID 5 (M): CB 29.600 29.600 32.850 -3.250 RESID 5 (M): H 8.250 8.250 8.368 -0.118 RESID 6 (P): HA 4.280 4.280 4.326 -0.046 RESID 6 (P): CA 60.500 60.500 64.158 -3.658 RESID 6 (P): CB 29.200 29.200 31.729 -2.529 RESID 7 (G): N 109.000 109.000 111.963 -2.963 RESID 7 (G): C 171.200 171.200 174.817 -3.617 RESID 7 (G): CA 42.400 42.400 45.295 -2.895 RESID 7 (G): H 8.360 8.360 8.630 -0.270 RESID 8 (L): N 121.700 121.700 123.429 -1.729 RESID 8 (L): HA 4.260 4.260 4.467 -0.207 RESID 8 (L): C 174.600 174.600 176.188 -1.588 RESID 8 (L): CA 52.300 52.300 54.576 -2.276 RESID 8 (L): CB 39.400 39.400 39.672 -0.272 RESID 8 (L): H 7.920 7.920 7.669 0.251 RESID 9 (V): N 120.900 120.900 125.285 -4.385 RESID 9 (V): HA 3.980 3.980 4.208 -0.228 RESID 9 (V): C 172.900 172.900 175.692 -2.792 RESID 9 (V): CA 59.400 59.400 61.229 -1.829 RESID 9 (V): CB 30.000 30.000 31.498 -1.498 RESID 9 (V): H 8.050 8.050 7.760 0.290 RESID 10 (D): N 124.300 124.300 126.722 -2.422 RESID 10 (D): HA 4.470 4.470 4.661 -0.191 RESID 10 (D): C 173.100 173.100 176.308 -3.208 RESID 10 (D): CA 51.500 51.500 53.679 -2.179 RESID 10 (D): CB 38.300 38.300 39.471 -1.171 RESID 10 (D): H 8.300 8.300 8.821 -0.521 RESID 11 (S): N 116.400 116.400 115.806 0.594 RESID 11 (S): HA 4.290 4.290 4.438 -0.148 RESID 11 (S): C 171.200 171.200 175.116 -3.916 RESID 11 (S): CA 55.500 55.500 58.752 -3.252 RESID 11 (S): CB 60.900 60.900 63.888 -2.988 RESID 11 (S): H 8.130 8.130 7.914 0.216 RESID 12 (N): N 121.600 121.600 120.766 0.834 RESID 12 (N): HA 4.230 4.230 5.099 -0.869 RESID 12 (N): C 170.000 170.000 173.024 -3.024 RESID 12 (N): CA 56.500 56.500 50.306 6.194 RESID 12 (N): CB 36.000 36.000 40.071 -4.071 RESID 12 (N): H 8.360 8.360 7.915 0.445 RESID 13 (P): HA 4.290 4.290 4.472 -0.182 RESID 13 (P): CA 60.300 60.300 62.831 -2.531 RESID 13 (P): CB 29.200 29.200 32.525 -3.325 RESID 14 (A): N 125.700 125.700 121.582 4.118 RESID 14 (A): HA 4.410 4.410 4.124 0.286 RESID 14 (A): C 172.200 172.200 176.115 -3.915 RESID 14 (A): CA 47.500 47.500 51.888 -4.388 RESID 14 (A): CB 15.100 15.100 17.435 -2.335 RESID 14 (A): H 8.260 8.260 8.358 -0.098 RESID 16 (P): HA 4.280 4.280 4.635 -0.355 RESID 16 (P): CA 60.500 60.500 62.922 -2.422 RESID 16 (P): CB 29.200 29.200 32.873 -3.673 RESID 17 (E): N 120.600 120.600 121.611 -1.011 RESID 17 (E): HA 4.120 4.120 4.577 -0.457 RESID 17 (E): C 173.900 173.900 175.003 -1.103 RESID 17 (E): CA 54.100 54.100 55.534 -1.434 RESID 17 (E): CB 27.100 27.100 31.183 -4.083 RESID 17 (E): H 8.550 8.550 8.670 -0.120 RESID 18 (S): N 116.400 116.400 115.504 0.896 RESID 18 (S): HA 4.310 4.310 4.565 -0.255 RESID 18 (S): C 171.900 171.900 175.186 -3.286 RESID 18 (S): CA 55.600 55.600 57.843 -2.243 RESID 18 (S): CB 60.800 60.800 64.342 -3.542 RESID 18 (S): H 8.240 8.240 8.518 -0.278 RESID 19 (Q): N 122.300 122.300 119.180 3.120 RESID 19 (Q): HA 4.200 4.200 4.432 -0.232 RESID 19 (Q): C 173.100 173.100 174.953 -1.853 RESID 19 (Q): CA 53.000 53.000 55.771 -2.771 RESID 19 (Q): CB 26.500 26.500 27.888 -1.388 RESID 19 (Q): H 8.310 8.310 8.544 -0.234 RESID 20 (E): N 121.600 121.600 119.116 2.484 RESID 20 (E): HA 4.290 4.290 4.524 -0.234 RESID 20 (E): C 173.500 173.500 175.043 -1.543 RESID 20 (E): CA 53.900 53.900 55.580 -1.680 RESID 20 (E): CB 27.400 27.400 31.765 -4.365 RESID 20 (E): H 8.240 8.240 7.638 0.602 RESID 21 (K): N 122.900 122.900 121.940 0.960 RESID 21 (K): HA 4.180 4.180 4.251 -0.071 RESID 21 (K): C 173.400 173.400 176.407 -3.007 RESID 21 (K): CA 53.300 53.300 56.698 -3.398 RESID 21 (K): CB 29.800 29.800 32.559 -2.759 RESID 21 (K): H 8.260 8.260 8.345 -0.085 RESID 22 (K): N 124.000 124.000 125.000 -1.000 RESID 22 (K): HA 4.450 4.450 4.708 -0.258 RESID 22 (K): C 171.500 171.500 174.569 -3.069 RESID 22 (K): CA 51.200 51.200 53.605 -2.405 RESID 22 (K): CB 29.500 29.500 32.473 -2.973 RESID 22 (K): H 8.220 8.220 8.398 -0.178 RESID 23 (P): HA 4.290 4.290 4.448 -0.158 RESID 23 (P): CA 60.100 60.100 62.705 -2.604 RESID 23 (P): CB 29.200 29.200 32.362 -3.162 RESID 24 (L): N 122.700 122.700 124.931 -2.231 RESID 24 (L): HA 4.160 4.160 4.413 -0.253 RESID 24 (L): C 174.400 174.400 176.319 -1.919 RESID 24 (L): CA 52.400 52.400 54.957 -2.557 RESID 24 (L): CB 39.600 39.600 41.975 -2.375 RESID 24 (L): H 8.270 8.270 8.411 -0.141 RESID 25 (K): N 123.400 123.400 127.054 -3.654 RESID 25 (K): C 171.600 171.600 174.183 -2.583 RESID 25 (K): CA 50.900 50.900 53.705 -2.805 RESID 25 (K): CB 29.800 29.800 33.767 -3.966 RESID 25 (K): H 8.180 8.180 8.361 -0.181 RESID 28 (C): CA 46.000 46.000 58.461 -12.461 RESID 28 (C): CB 31.000 31.000 28.554 2.446 RESID 29 (A): N 123.800 123.800 123.020 0.780 RESID 29 (A): HA 4.150 4.150 4.630 -0.480 RESID 29 (A): C 173.200 173.200 175.297 -2.097 RESID 29 (A): CA 49.700 49.700 51.765 -2.065 RESID 29 (A): CB 17.600 17.600 21.228 -3.628 RESID 29 (A): H 8.050 8.050 7.596 0.454 RESID 30 (S): N 112.800 112.800 112.808 -0.008 RESID 30 (S): HA 4.580 4.580 5.014 -0.434 RESID 30 (S): C 173.300 173.300 173.732 -0.432 RESID 30 (S): CA 52.600 52.600 56.190 -3.590 RESID 30 (S): CB 59.400 59.400 62.807 -3.407 RESID 30 (S): H 8.270 8.270 8.811 -0.541 RESID 31 (P): HA 4.160 4.160 4.224 -0.064 RESID 31 (P): CA 61.800 61.800 65.291 -3.491 RESID 31 (P): CB 29.300 29.300 31.686 -2.385 RESID 32 (E): N 119.100 119.100 116.691 2.409 RESID 32 (E): HA 4.060 4.060 4.069 -0.009 RESID 32 (E): C 177.300 177.300 178.876 -1.576 RESID 32 (E): CA 56.900 56.900 59.450 -2.550 RESID 32 (E): CB 26.000 26.000 28.716 -2.716 RESID 32 (E): H 8.720 8.720 9.049 -0.329 RESID 33 (T): N 110.800 110.800 111.705 -0.905 RESID 33 (T): HA 4.040 4.040 4.190 -0.150 RESID 33 (T): C 176.000 176.000 176.658 -0.658 RESID 33 (T): CA 61.700 61.700 65.633 -3.933 RESID 33 (T): CB 64.100 64.100 69.266 -5.165 RESID 33 (T): H 7.620 7.620 8.305 -0.685 RESID 34 (K): N 127.100 127.100 121.156 5.944 RESID 34 (K): HA 2.920 2.920 4.044 -1.124 RESID 34 (K): C 174.300 174.300 178.820 -4.520 RESID 34 (K): CA 57.300 57.300 59.260 -1.960 RESID 34 (K): CB 30.000 30.000 32.040 -2.040 RESID 34 (K): H 7.740 7.740 7.632 0.108 RESID 35 (K): N 118.500 118.500 120.587 -2.087 RESID 35 (K): HA 3.890 3.890 3.988 -0.098 RESID 35 (K): C 176.500 176.500 178.867 -2.367 RESID 35 (K): CA 56.700 56.700 59.082 -2.382 RESID 35 (K): CB 29.500 29.500 31.908 -2.408 RESID 35 (K): H 7.880 7.880 8.269 -0.389 RESID 36 (A): N 120.100 120.100 121.544 -1.444 RESID 36 (A): HA 4.040 4.040 3.937 0.103 RESID 36 (A): C 177.600 177.600 179.272 -1.672 RESID 36 (A): CA 52.000 52.000 55.156 -3.155 RESID 36 (A): CB 15.400 15.400 18.437 -3.037 RESID 36 (A): H 7.490 7.490 7.926 -0.436 RESID 37 (R): N 118.500 118.500 118.755 -0.255 RESID 37 (R): HA 3.620 3.620 3.945 -0.325 RESID 37 (R): C 174.100 174.100 177.899 -3.799 RESID 37 (R): CA 56.600 56.600 59.925 -3.325 RESID 37 (R): CB 27.100 27.100 30.229 -3.129 RESID 37 (R): H 7.630 7.630 8.478 -0.848 RESID 38 (D): N 120.200 120.200 119.488 0.712 RESID 38 (D): HA 4.270 4.270 4.401 -0.131 RESID 38 (D): C 175.500 175.500 178.552 -3.052 RESID 38 (D): CA 54.700 54.700 57.303 -2.603 RESID 38 (D): CB 36.200 36.200 40.269 -4.069 RESID 38 (D): H 8.680 8.680 8.031 0.649 RESID 39 (A): N 121.100 121.100 122.517 -1.417 RESID 39 (A): HA 4.010 4.010 4.081 -0.071 RESID 39 (A): C 176.800 176.800 179.432 -2.632 RESID 39 (A): CA 52.100 52.100 55.329 -3.229 RESID 39 (A): CB 15.200 15.200 18.220 -3.020 RESID 39 (A): H 8.040 8.040 8.213 -0.173 RESID 40 (C): N 117.600 117.600 117.978 -0.378 RESID 40 (C): HA 4.180 4.180 4.207 -0.027 RESID 40 (C): C 173.800 173.800 176.866 -3.066 RESID 40 (C): CA 57.900 57.900 62.768 -4.868 RESID 40 (C): CB 36.400 36.400 26.048 10.352 RESID 40 (C): H 7.340 7.340 7.979 -0.639 RESID 41 (I): N 121.500 121.500 120.776 0.724 RESID 41 (I): HA 3.050 3.050 3.834 -0.784 RESID 41 (I): C 176.100 176.100 178.455 -2.355 RESID 41 (I): CA 63.400 63.400 64.509 -1.109 RESID 41 (I): CB 35.300 35.300 37.655 -2.355 RESID 41 (I): H 8.230 8.230 8.465 -0.235 RESID 42 (I): N 119.200 119.200 120.428 -1.228 RESID 42 (I): HA 3.690 3.690 3.675 0.015 RESID 42 (I): C 174.200 174.200 177.711 -3.511 RESID 42 (I): CA 61.300 61.300 64.904 -3.604 RESID 42 (I): CB 35.800 35.800 37.949 -2.149 RESID 42 (I): H 7.770 7.770 8.017 -0.247 RESID 43 (E): N 118.700 118.700 118.288 0.412 RESID 43 (E): HA 4.050 4.050 4.187 -0.137 RESID 43 (E): C 175.300 175.300 177.581 -2.281 RESID 43 (E): CA 56.300 56.300 58.702 -2.402 RESID 43 (E): CB 28.200 28.200 30.381 -2.181 RESID 43 (E): H 7.600 7.600 8.130 -0.530 RESID 44 (K): N 114.600 114.600 114.527 0.073 RESID 44 (K): HA 4.450 4.450 4.587 -0.137 RESID 44 (K): C 174.500 174.500 175.924 -1.424 RESID 44 (K): CA 53.800 53.800 56.675 -2.875 RESID 44 (K): CB 32.700 32.700 35.551 -2.852 RESID 44 (K): H 8.860 8.860 8.455 0.405 RESID 45 (G): N 108.700 108.700 108.547 0.153 RESID 45 (G): C 171.000 171.000 174.789 -3.789 RESID 45 (G): CA 41.300 41.300 44.526 -3.226 RESID 45 (G): H 7.690 7.690 7.872 -0.182 RESID 46 (E): N 120.800 120.800 121.508 -0.708 RESID 46 (E): HA 3.440 3.440 3.834 -0.394 RESID 46 (E): C 175.800 175.800 178.332 -2.532 RESID 46 (E): CA 58.300 58.300 59.817 -1.517 RESID 46 (E): CB 27.100 27.100 29.451 -2.351 RESID 46 (E): H 8.900 8.900 8.875 0.025 RESID 47 (E): N 118.700 118.700 116.313 2.387 RESID 47 (E): HA 3.940 3.940 4.005 -0.065 RESID 47 (E): C 174.300 174.300 177.227 -2.927 RESID 47 (E): CA 55.900 55.900 58.085 -2.185 RESID 47 (E): CB 25.500 25.500 28.797 -3.297 RESID 47 (E): H 9.530 9.530 8.790 0.740 RESID 48 (H): N 117.500 117.500 115.608 1.892 RESID 48 (H): HA 4.870 4.870 4.864 0.006 RESID 48 (H): C 173.300 173.300 174.352 -1.052 RESID 48 (H): CA 53.100 53.100 55.638 -2.538 RESID 48 (H): CB 28.900 28.900 31.541 -2.641 RESID 48 (H): H 7.500 7.500 7.710 -0.210 RESID 49 (C): N 116.100 116.100 119.204 -3.104 RESID 49 (C): HA 5.050 5.050 4.891 0.159 RESID 49 (C): C 173.700 173.700 175.635 -1.935 RESID 49 (C): CA 51.700 51.700 57.596 -5.896 RESID 49 (C): CB 39.500 39.500 27.070 12.430 RESID 49 (C): H 7.460 7.460 7.585 -0.125 RESID 50 (G): N 112.900 112.900 110.780 2.120 RESID 50 (G): C 172.500 172.500 175.845 -3.345 RESID 50 (G): CA 45.300 45.300 47.731 -2.431 RESID 50 (G): H 9.150 9.150 8.572 0.578 RESID 51 (H): C 175.400 175.400 176.662 -1.262 RESID 51 (H): CA 56.400 56.400 58.564 -2.164 RESID 51 (H): CB 26.000 26.000 29.741 -3.741 RESID 52 (L): N 122.000 122.000 120.871 1.129 RESID 52 (L): HA 4.110 4.110 4.031 0.079 RESID 52 (L): C 177.700 177.700 178.766 -1.066 RESID 52 (L): CA 53.800 53.800 57.112 -3.312 RESID 52 (L): CB 39.500 39.500 41.283 -1.783 RESID 52 (L): H 6.810 6.810 8.056 -1.246 RESID 53 (I): N 124.200 124.200 120.404 3.796 RESID 53 (I): HA 3.430 3.430 3.577 -0.147 RESID 53 (I): C 176.100 176.100 178.303 -2.203 RESID 53 (I): CA 63.200 63.200 66.166 -2.966 RESID 53 (I): CB 35.900 35.900 37.885 -1.985 RESID 53 (I): H 8.170 8.170 8.371 -0.201 RESID 54 (E): N 120.600 120.600 119.993 0.607 RESID 54 (E): HA 4.030 4.030 3.999 0.031 RESID 54 (E): C 175.400 175.400 178.716 -3.316 RESID 54 (E): CA 56.100 56.100 59.789 -3.689 RESID 54 (E): CB 26.000 26.000 29.701 -3.701 RESID 54 (E): H 8.380 8.380 8.225 0.155 RESID 55 (A): N 120.800 120.800 122.479 -1.679 RESID 55 (A): HA 4.120 4.120 3.960 0.160 RESID 55 (A): C 177.900 177.900 179.055 -1.155 RESID 55 (A): CA 52.200 52.200 55.104 -2.904 RESID 55 (A): CB 15.100 15.100 18.023 -2.923 RESID 55 (A): H 7.880 7.880 8.229 -0.349 RESID 56 (H): N 117.400 117.400 119.575 -2.175 RESID 56 (H): HA 4.300 4.300 4.184 0.116 RESID 56 (H): C 173.500 173.500 177.288 -3.788 RESID 56 (H): CA 57.000 57.000 60.260 -3.260 RESID 56 (H): CB 28.300 28.300 30.218 -1.918 RESID 56 (H): H 7.640 7.640 8.585 -0.945 RESID 57 (K): N 119.200 119.200 118.829 0.371 RESID 57 (K): HA 3.600 3.600 3.918 -0.318 RESID 57 (K): C 176.200 176.200 178.999 -2.799 RESID 57 (K): CA 57.600 57.600 59.760 -2.160 RESID 57 (K): CB 29.500 29.500 32.062 -2.562 RESID 57 (K): H 7.620 7.620 8.203 -0.583 RESID 58 (E): N 118.400 118.400 120.053 -1.653 RESID 58 (E): HA 3.970 3.970 4.053 -0.083 RESID 58 (E): C 176.200 176.200 178.821 -2.621 RESID 58 (E): CA 56.200 56.200 58.958 -2.758 RESID 58 (E): CB 26.300 26.300 29.321 -3.021 RESID 58 (E): H 8.490 8.490 8.382 0.108 RESID 59 (S): N 116.100 116.100 116.161 -0.061 RESID 59 (S): HA 4.150 4.150 4.174 -0.024 RESID 59 (S): CA 58.400 58.400 61.502 -3.102 RESID 59 (S): CB 60.300 60.300 63.149 -2.849 RESID 59 (S): H 7.790 7.790 8.119 -0.329 RESID 60 (M): N 117.500 117.500 119.079 -1.579 RESID 60 (M): HA 4.170 4.170 3.887 0.283 RESID 60 (M): C 176.400 176.400 177.960 -1.560 RESID 60 (M): CA 54.400 54.400 55.831 -1.431 RESID 60 (M): CB 29.100 29.100 30.812 -1.712 RESID 60 (M): H 7.880 7.880 8.076 -0.196 RESID 61 (R): N 121.300 121.300 120.883 0.417 RESID 61 (R): HA 4.170 4.170 3.920 0.250 RESID 61 (R): C 177.500 177.500 178.451 -0.951 RESID 61 (R): CA 56.100 56.100 59.311 -3.211 RESID 61 (R): CB 27.500 27.500 30.225 -2.725 RESID 61 (R): H 8.290 8.290 8.075 0.215 RESID 62 (A): N 123.200 123.200 121.027 2.173 RESID 62 (A): HA 4.070 4.070 4.120 -0.050 RESID 62 (A): C 176.400 176.400 178.429 -2.029 RESID 62 (A): CA 51.500 51.500 54.166 -2.666 RESID 62 (A): CB 15.100 15.100 18.459 -3.360 RESID 62 (A): H 7.950 7.950 7.616 0.334 RESID 63 (L): N 117.500 117.500 114.351 3.149 RESID 63 (L): HA 4.200 4.200 4.164 0.036 RESID 63 (L): C 174.400 174.400 177.548 -3.148 RESID 63 (L): CA 52.900 52.900 53.875 -0.975 RESID 63 (L): CB 39.800 39.800 40.795 -0.995 RESID 63 (L): H 7.450 7.450 6.878 0.572 RESID 64 (G): N 106.300 106.300 106.917 -0.617 RESID 64 (G): C 171.400 171.400 175.315 -3.915 RESID 64 (G): CA 42.100 42.100 46.107 -4.007 RESID 64 (G): H 7.780 7.780 7.550 0.230 RESID 65 (F): N 119.800 119.800 115.135 4.665 RESID 65 (F): HA 4.470 4.470 5.002 -0.532 RESID 65 (F): C 172.300 172.300 175.015 -2.715 RESID 65 (F): CA 54.900 54.900 56.057 -1.157 RESID 65 (F): CB 36.900 36.900 39.072 -2.172 RESID 65 (F): H 7.840 7.840 7.646 0.194 RESID 66 (K): N 124.000 124.000 121.045 2.955 RESID 66 (K): HA 4.260 4.260 4.662 -0.402 RESID 66 (K): C 172.200 172.200 175.831 -3.631 RESID 66 (K): CA 53.200 53.200 55.810 -2.611 RESID 66 (K): CB 29.300 29.300 33.597 -4.297 RESID 66 (K): H 8.370 8.370 7.785 0.585 N HA C CA CB H RESID 5 (M): 3.247 ----- -3.957 -4.631 -3.250 -0.118 RESID 6 (P): ----- -0.046 ----- -3.658 -2.529 ----- RESID 7 (G): -2.963 ----- -3.617 -2.895 ----- -0.270 RESID 8 (L): -1.729 -0.207 -1.588 -2.276 -0.272 0.251 RESID 9 (V): -4.385 -0.228 -2.792 -1.829 -1.498 0.290 RESID 10 (D): -2.422 -0.191 -3.208 -2.179 -1.171 -0.521 RESID 11 (S): 0.594 -0.148 -3.916 -3.252 -2.988 0.216 RESID 12 (N): 0.834 -0.869 -3.024 6.194 -4.071 0.445 RESID 13 (P): ----- -0.182 ----- -2.531 -3.325 ----- RESID 14 (A): 4.118 0.286 -3.915 -4.388 -2.335 -0.098 RESID 16 (P): ----- -0.355 ----- -2.422 -3.673 ----- RESID 17 (E): -1.011 -0.457 -1.103 -1.434 -4.083 -0.120 RESID 18 (S): 0.896 -0.255 -3.286 -2.243 -3.542 -0.278 RESID 19 (Q): 3.120 -0.232 -1.853 -2.771 -1.388 -0.234 RESID 20 (E): 2.484 -0.234 -1.543 -1.680 -4.365 0.602 RESID 21 (K): 0.960 -0.071 -3.007 -3.398 -2.759 -0.085 RESID 22 (K): -1.000 -0.258 -3.069 -2.405 -2.973 -0.178 RESID 23 (P): ----- -0.158 ----- -2.604 -3.162 ----- RESID 24 (L): -2.231 -0.253 -1.919 -2.557 -2.375 -0.141 RESID 25 (K): -3.654 ----- -2.583 -2.805 -3.966 -0.181 RESID 28 (C): ----- ----- ----- -12.461 2.446 ----- RESID 29 (A): 0.780 -0.480 -2.097 -2.065 -3.628 0.454 RESID 30 (S): -0.008 -0.434 -0.432 -3.590 -3.407 -0.541 RESID 31 (P): ----- -0.064 ----- -3.491 -2.385 ----- RESID 32 (E): 2.409 -0.009 -1.576 -2.550 -2.716 -0.329 RESID 33 (T): -0.905 -0.150 -0.658 -3.933 -5.165 -0.685 RESID 34 (K): 5.944 -1.124 -4.520 -1.960 -2.040 0.108 RESID 35 (K): -2.087 -0.098 -2.367 -2.382 -2.408 -0.389 RESID 36 (A): -1.444 0.103 -1.672 -3.155 -3.037 -0.436 RESID 37 (R): -0.255 -0.325 -3.799 -3.325 -3.129 -0.848 RESID 38 (D): 0.712 -0.131 -3.052 -2.603 -4.069 0.649 RESID 39 (A): -1.417 -0.071 -2.632 -3.229 -3.020 -0.173 RESID 40 (C): -0.378 -0.027 -3.066 -4.868 10.352 -0.639 RESID 41 (I): 0.724 -0.784 -2.355 -1.109 -2.355 -0.235 RESID 42 (I): -1.228 0.015 -3.511 -3.604 -2.149 -0.247 RESID 43 (E): 0.412 -0.137 -2.281 -2.402 -2.181 -0.530 RESID 44 (K): 0.073 -0.137 -1.424 -2.875 -2.852 0.405 RESID 45 (G): 0.153 ----- -3.789 -3.226 ----- -0.182 RESID 46 (E): -0.708 -0.394 -2.532 -1.517 -2.351 0.025 RESID 47 (E): 2.387 -0.065 -2.927 -2.185 -3.297 0.740 RESID 48 (H): 1.892 0.006 -1.052 -2.538 -2.641 -0.210 RESID 49 (C): -3.104 0.159 -1.935 -5.896 12.430 -0.125 RESID 50 (G): 2.120 ----- -3.345 -2.431 ----- 0.578 RESID 51 (H): ----- ----- -1.262 -2.164 -3.741 ----- RESID 52 (L): 1.129 0.079 -1.066 -3.312 -1.783 -1.246 RESID 53 (I): 3.796 -0.147 -2.203 -2.966 -1.985 -0.201 RESID 54 (E): 0.607 0.031 -3.316 -3.689 -3.701 0.155 RESID 55 (A): -1.679 0.160 -1.155 -2.904 -2.923 -0.349 RESID 56 (H): -2.175 0.116 -3.788 -3.260 -1.918 -0.945 RESID 57 (K): 0.371 -0.318 -2.799 -2.160 -2.562 -0.583 RESID 58 (E): -1.653 -0.083 -2.621 -2.758 -3.021 0.108 RESID 59 (S): -0.061 -0.024 ----- -3.102 -2.849 -0.329 RESID 60 (M): -1.579 0.283 -1.560 -1.431 -1.712 -0.196 RESID 61 (R): 0.417 0.250 -0.951 -3.211 -2.725 0.215 RESID 62 (A): 2.173 -0.050 -2.029 -2.666 -3.360 0.334 RESID 63 (L): 3.149 0.036 -3.148 -0.975 -0.995 0.572 RESID 64 (G): -0.617 ----- -3.915 -4.007 ----- 0.230 RESID 65 (F): 4.665 -0.532 -2.715 -1.157 -2.172 0.194 RESID 66 (K): 2.955 -0.402 -3.631 -2.611 -4.297 0.585 DATA CS_STAT_INFO N RMS: 2.197 ppm Count: 53 Average Difference: -0.270 +/- 2.202 ppm DATA CS_STAT_INFO HA RMS: 0.321 ppm Count: 60 Average Difference: 0.115 +/- 0.303 ppm DATA CS_STAT_INFO C RMS: 2.707 ppm Count: 53 Average Difference: 2.518 +/- 1.004 ppm DATA CS_STAT_INFO CA RMS: 3.388 ppm Count: 60 Average Difference: 2.776 +/- 1.959 ppm DATA CS_STAT_INFO CB RMS: 3.654 ppm Count: 56 Average Difference: 2.249 +/- 2.906 ppm DATA CS_STAT_INFO HN RMS: 0.443 ppm Count: 53 Average Difference: 0.072 +/- 0.441 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 4 (T): N 117.400 117.400 117.181 0.219 RESID 4 (T): HA 4.130 4.130 4.590 -0.460 RESID 4 (T): C 170.800 170.800 173.668 -2.868 RESID 4 (T): CA 58.800 58.800 61.258 -2.458 RESID 4 (T): CB 67.000 67.000 69.541 -2.542 RESID 4 (T): H 7.980 7.980 8.490 -0.510 RESID 5 (M): N 124.400 124.400 119.945 4.455 RESID 5 (M): C 171.200 171.200 173.772 -2.572 RESID 5 (M): CA 50.400 50.400 53.120 -2.720 RESID 5 (M): CB 29.600 29.600 33.732 -4.132 RESID 5 (M): H 8.250 8.250 8.228 0.022 RESID 6 (P): HA 4.280 4.280 4.347 -0.067 RESID 6 (P): CA 60.500 60.500 63.793 -3.293 RESID 6 (P): CB 29.200 29.200 31.854 -2.654 RESID 7 (G): N 109.000 109.000 112.635 -3.635 RESID 7 (G): C 171.200 171.200 175.122 -3.922 RESID 7 (G): CA 42.400 42.400 45.209 -2.809 RESID 7 (G): H 8.360 8.360 8.529 -0.169 RESID 8 (L): N 121.700 121.700 123.126 -1.426 RESID 8 (L): HA 4.260 4.260 4.372 -0.112 RESID 8 (L): C 174.600 174.600 175.961 -1.361 RESID 8 (L): CA 52.300 52.300 54.803 -2.503 RESID 8 (L): CB 39.400 39.400 39.745 -0.345 RESID 8 (L): H 7.920 7.920 7.726 0.195 RESID 9 (V): N 120.900 120.900 123.716 -2.816 RESID 9 (V): HA 3.980 3.980 4.282 -0.302 RESID 9 (V): C 172.900 172.900 175.169 -2.269 RESID 9 (V): CA 59.400 59.400 61.520 -2.120 RESID 9 (V): CB 30.000 30.000 33.801 -3.801 RESID 9 (V): H 8.050 8.050 7.615 0.435 RESID 10 (D): N 124.300 124.300 127.285 -2.985 RESID 10 (D): HA 4.470 4.470 4.852 -0.382 RESID 10 (D): C 173.100 173.100 175.753 -2.653 RESID 10 (D): CA 51.500 51.500 54.343 -2.843 RESID 10 (D): CB 38.300 38.300 40.681 -2.381 RESID 10 (D): H 8.300 8.300 8.482 -0.182 RESID 11 (S): N 116.400 116.400 118.100 -1.700 RESID 11 (S): HA 4.290 4.290 4.537 -0.247 RESID 11 (S): C 171.200 171.200 175.536 -4.336 RESID 11 (S): CA 55.500 55.500 57.482 -1.982 RESID 11 (S): CB 60.900 60.900 64.539 -3.639 RESID 11 (S): H 8.130 8.130 8.323 -0.193 RESID 12 (N): N 121.600 121.600 120.727 0.873 RESID 12 (N): HA 4.230 4.230 4.766 -0.536 RESID 12 (N): C 170.000 170.000 173.876 -3.876 RESID 12 (N): CA 56.500 56.500 53.362 3.138 RESID 12 (N): CB 36.000 36.000 37.558 -1.558 RESID 12 (N): H 8.360 8.360 8.519 -0.159 RESID 13 (P): HA 4.290 4.290 4.368 -0.078 RESID 13 (P): CA 60.300 60.300 63.483 -3.183 RESID 13 (P): CB 29.200 29.200 31.933 -2.733 RESID 14 (A): N 125.700 125.700 121.379 4.321 RESID 14 (A): HA 4.410 4.410 4.175 0.235 RESID 14 (A): C 172.200 172.200 175.460 -3.260 RESID 14 (A): CA 47.500 47.500 51.700 -4.200 RESID 14 (A): CB 15.100 15.100 17.535 -2.435 RESID 14 (A): H 8.260 8.260 8.310 -0.050 RESID 16 (P): HA 4.280 4.280 4.424 -0.144 RESID 16 (P): CA 60.500 60.500 63.310 -2.810 RESID 16 (P): CB 29.200 29.200 32.013 -2.813 RESID 17 (E): N 120.600 120.600 119.629 0.971 RESID 17 (E): HA 4.120 4.120 4.036 0.084 RESID 17 (E): C 173.900 173.900 175.121 -1.221 RESID 17 (E): CA 54.100 54.100 56.465 -2.365 RESID 17 (E): CB 27.100 27.100 30.222 -3.122 RESID 17 (E): H 8.550 8.550 8.568 -0.018 RESID 18 (S): N 116.400 116.400 118.910 -2.510 RESID 18 (S): HA 4.310 4.310 4.493 -0.183 RESID 18 (S): C 171.900 171.900 174.739 -2.839 RESID 18 (S): CA 55.600 55.600 58.593 -2.993 RESID 18 (S): CB 60.800 60.800 62.999 -2.199 RESID 18 (S): H 8.240 8.240 8.673 -0.433 RESID 19 (Q): N 122.300 122.300 126.448 -4.148 RESID 19 (Q): HA 4.200 4.200 4.569 -0.369 RESID 19 (Q): C 173.100 173.100 174.815 -1.715 RESID 19 (Q): CA 53.000 53.000 55.631 -2.631 RESID 19 (Q): CB 26.500 26.500 28.865 -2.365 RESID 19 (Q): H 8.310 8.310 8.769 -0.459 RESID 20 (E): N 121.600 121.600 121.188 0.412 RESID 20 (E): HA 4.290 4.290 4.623 -0.333 RESID 20 (E): C 173.500 173.500 175.279 -1.779 RESID 20 (E): CA 53.900 53.900 55.486 -1.586 RESID 20 (E): CB 27.400 27.400 31.331 -3.931 RESID 20 (E): H 8.240 8.240 8.204 0.036 RESID 21 (K): N 122.900 122.900 123.066 -0.166 RESID 21 (K): HA 4.180 4.180 4.579 -0.399 RESID 21 (K): C 173.400 173.400 175.307 -1.907 RESID 21 (K): CA 53.300 53.300 56.230 -2.930 RESID 21 (K): CB 29.800 29.800 33.401 -3.602 RESID 21 (K): H 8.260 8.260 8.477 -0.217 RESID 22 (K): N 124.000 124.000 126.561 -2.561 RESID 22 (K): HA 4.450 4.450 4.632 -0.182 RESID 22 (K): C 171.500 171.500 174.289 -2.789 RESID 22 (K): CA 51.200 51.200 53.581 -2.381 RESID 22 (K): CB 29.500 29.500 32.965 -3.465 RESID 22 (K): H 8.220 8.220 8.491 -0.271 RESID 23 (P): HA 4.290 4.290 4.562 -0.272 RESID 23 (P): CA 60.100 60.100 62.369 -2.269 RESID 23 (P): CB 29.200 29.200 32.616 -3.416 RESID 24 (L): N 122.700 122.700 122.331 0.369 RESID 24 (L): HA 4.160 4.160 4.507 -0.347 RESID 24 (L): C 174.400 174.400 176.460 -2.060 RESID 24 (L): CA 52.400 52.400 55.072 -2.672 RESID 24 (L): CB 39.600 39.600 42.194 -2.594 RESID 24 (L): H 8.270 8.270 8.391 -0.121 RESID 25 (K): N 123.400 123.400 124.650 -1.250 RESID 25 (K): C 171.600 171.600 174.661 -3.061 RESID 25 (K): CA 50.900 50.900 54.059 -3.159 RESID 25 (K): CB 29.800 29.800 32.434 -2.634 RESID 25 (K): H 8.180 8.180 8.009 0.171 RESID 28 (C): CA 46.000 46.000 59.049 -13.049 RESID 28 (C): CB 31.000 31.000 28.494 2.506 RESID 29 (A): N 123.800 123.800 125.306 -1.506 RESID 29 (A): HA 4.150 4.150 4.609 -0.459 RESID 29 (A): C 173.200 173.200 176.458 -3.258 RESID 29 (A): CA 49.700 49.700 51.680 -1.980 RESID 29 (A): CB 17.600 17.600 21.063 -3.463 RESID 29 (A): H 8.050 8.050 8.072 -0.022 RESID 30 (S): N 112.800 112.800 115.863 -3.063 RESID 30 (S): HA 4.580 4.580 4.898 -0.318 RESID 30 (S): C 173.300 173.300 174.238 -0.938 RESID 30 (S): CA 52.600 52.600 55.567 -2.967 RESID 30 (S): CB 59.400 59.400 63.322 -3.922 RESID 30 (S): H 8.270 8.270 8.250 0.020 RESID 31 (P): HA 4.160 4.160 4.203 -0.043 RESID 31 (P): CA 61.800 61.800 65.070 -3.270 RESID 31 (P): CB 29.300 29.300 32.166 -2.866 RESID 32 (E): N 119.100 119.100 118.563 0.537 RESID 32 (E): HA 4.060 4.060 4.141 -0.081 RESID 32 (E): C 177.300 177.300 178.263 -0.963 RESID 32 (E): CA 56.900 56.900 59.988 -3.088 RESID 32 (E): CB 26.000 26.000 28.847 -2.847 RESID 32 (E): H 8.720 8.720 8.785 -0.065 RESID 33 (T): N 110.800 110.800 113.248 -2.448 RESID 33 (T): HA 4.040 4.040 4.118 -0.078 RESID 33 (T): C 176.000 176.000 176.304 -0.304 RESID 33 (T): CA 61.700 61.700 65.795 -4.095 RESID 33 (T): CB 64.100 64.100 68.734 -4.634 RESID 33 (T): H 7.620 7.620 7.754 -0.134 RESID 34 (K): N 127.100 127.100 122.697 4.403 RESID 34 (K): HA 2.920 2.920 3.821 -0.901 RESID 34 (K): C 174.300 174.300 178.368 -4.068 RESID 34 (K): CA 57.300 57.300 59.688 -2.388 RESID 34 (K): CB 30.000 30.000 32.448 -2.448 RESID 34 (K): H 7.740 7.740 8.131 -0.391 RESID 35 (K): N 118.500 118.500 118.865 -0.365 RESID 35 (K): HA 3.890 3.890 4.033 -0.143 RESID 35 (K): C 176.500 176.500 178.941 -2.441 RESID 35 (K): CA 56.700 56.700 59.400 -2.700 RESID 35 (K): CB 29.500 29.500 32.099 -2.599 RESID 35 (K): H 7.880 7.880 8.216 -0.336 RESID 36 (A): N 120.100 120.100 121.535 -1.435 RESID 36 (A): HA 4.040 4.040 4.169 -0.129 RESID 36 (A): C 177.600 177.600 179.566 -1.966 RESID 36 (A): CA 52.000 52.000 54.883 -2.883 RESID 36 (A): CB 15.400 15.400 18.366 -2.966 RESID 36 (A): H 7.490 7.490 8.052 -0.562 RESID 37 (R): N 118.500 118.500 119.020 -0.520 RESID 37 (R): HA 3.620 3.620 3.921 -0.301 RESID 37 (R): C 174.100 174.100 178.208 -4.108 RESID 37 (R): CA 56.600 56.600 58.849 -2.249 RESID 37 (R): CB 27.100 27.100 29.203 -2.103 RESID 37 (R): H 7.630 7.630 8.157 -0.527 RESID 38 (D): N 120.200 120.200 119.183 1.017 RESID 38 (D): HA 4.270 4.270 4.363 -0.093 RESID 38 (D): C 175.500 175.500 178.584 -3.084 RESID 38 (D): CA 54.700 54.700 57.158 -2.458 RESID 38 (D): CB 36.200 36.200 40.219 -4.019 RESID 38 (D): H 8.680 8.680 8.300 0.380 RESID 39 (A): N 121.100 121.100 122.739 -1.639 RESID 39 (A): HA 4.010 4.010 4.052 -0.042 RESID 39 (A): C 176.800 176.800 179.702 -2.902 RESID 39 (A): CA 52.100 52.100 55.419 -3.319 RESID 39 (A): CB 15.200 15.200 18.238 -3.038 RESID 39 (A): H 8.040 8.040 8.103 -0.063 RESID 40 (C): N 117.600 117.600 117.430 0.170 RESID 40 (C): HA 4.180 4.180 4.242 -0.062 RESID 40 (C): C 173.800 173.800 176.903 -3.103 RESID 40 (C): CA 57.900 57.900 62.768 -4.868 RESID 40 (C): CB 36.400 36.400 26.033 10.367 RESID 40 (C): H 7.340 7.340 8.130 -0.790 RESID 41 (I): N 121.500 121.500 121.125 0.375 RESID 41 (I): HA 3.050 3.050 3.789 -0.739 RESID 41 (I): C 176.100 176.100 178.306 -2.206 RESID 41 (I): CA 63.400 63.400 64.246 -0.846 RESID 41 (I): CB 35.300 35.300 37.716 -2.416 RESID 41 (I): H 8.230 8.230 8.157 0.073 RESID 42 (I): N 119.200 119.200 119.960 -0.760 RESID 42 (I): HA 3.690 3.690 3.700 -0.010 RESID 42 (I): C 174.200 174.200 177.562 -3.362 RESID 42 (I): CA 61.300 61.300 64.882 -3.582 RESID 42 (I): CB 35.800 35.800 38.024 -2.224 RESID 42 (I): H 7.770 7.770 8.290 -0.520 RESID 43 (E): N 118.700 118.700 120.207 -1.507 RESID 43 (E): HA 4.050 4.050 4.232 -0.182 RESID 43 (E): C 175.300 175.300 177.902 -2.602 RESID 43 (E): CA 56.300 56.300 58.653 -2.353 RESID 43 (E): CB 28.200 28.200 30.124 -1.924 RESID 43 (E): H 7.600 7.600 8.122 -0.522 RESID 44 (K): N 114.600 114.600 115.147 -0.547 RESID 44 (K): HA 4.450 4.450 4.546 -0.096 RESID 44 (K): C 174.500 174.500 176.375 -1.875 RESID 44 (K): CA 53.800 53.800 56.299 -2.499 RESID 44 (K): CB 32.700 32.700 35.097 -2.397 RESID 44 (K): H 8.860 8.860 8.210 0.650 RESID 45 (G): N 108.700 108.700 108.718 -0.018 RESID 45 (G): C 171.000 171.000 174.643 -3.643 RESID 45 (G): CA 41.300 41.300 44.424 -3.124 RESID 45 (G): H 7.690 7.690 7.975 -0.285 RESID 46 (E): N 120.800 120.800 121.973 -1.173 RESID 46 (E): HA 3.440 3.440 3.979 -0.539 RESID 46 (E): C 175.800 175.800 177.982 -2.182 RESID 46 (E): CA 58.300 58.300 59.234 -0.934 RESID 46 (E): CB 27.100 27.100 29.666 -2.566 RESID 46 (E): H 8.900 8.900 8.879 0.021 RESID 47 (E): N 118.700 118.700 117.218 1.482 RESID 47 (E): HA 3.940 3.940 4.147 -0.207 RESID 47 (E): C 174.300 174.300 177.368 -3.068 RESID 47 (E): CA 55.900 55.900 57.015 -1.115 RESID 47 (E): CB 25.500 25.500 29.034 -3.534 RESID 47 (E): H 9.530 9.530 8.698 0.832 RESID 48 (H): N 117.500 117.500 116.039 1.461 RESID 48 (H): HA 4.870 4.870 4.839 0.031 RESID 48 (H): C 173.300 173.300 174.409 -1.109 RESID 48 (H): CA 53.100 53.100 55.818 -2.718 RESID 48 (H): CB 28.900 28.900 30.789 -1.889 RESID 48 (H): H 7.500 7.500 7.631 -0.131 RESID 49 (C): N 116.100 116.100 118.600 -2.500 RESID 49 (C): HA 5.050 5.050 4.860 0.190 RESID 49 (C): C 173.700 173.700 175.846 -2.146 RESID 49 (C): CA 51.700 51.700 57.477 -5.777 RESID 49 (C): CB 39.500 39.500 27.026 12.474 RESID 49 (C): H 7.460 7.460 7.563 -0.103 RESID 50 (G): N 112.900 112.900 110.743 2.157 RESID 50 (G): C 172.500 172.500 175.860 -3.360 RESID 50 (G): CA 45.300 45.300 47.546 -2.246 RESID 50 (G): H 9.150 9.150 8.698 0.452 RESID 51 (H): C 175.400 175.400 177.203 -1.803 RESID 51 (H): CA 56.400 56.400 58.510 -2.110 RESID 51 (H): CB 26.000 26.000 29.504 -3.504 RESID 52 (L): N 122.000 122.000 121.998 0.002 RESID 52 (L): HA 4.110 4.110 4.212 -0.102 RESID 52 (L): C 177.700 177.700 178.723 -1.023 RESID 52 (L): CA 53.800 53.800 57.085 -3.285 RESID 52 (L): CB 39.500 39.500 41.281 -1.781 RESID 52 (L): H 6.810 6.810 7.609 -0.799 RESID 53 (I): N 124.200 124.200 120.576 3.624 RESID 53 (I): HA 3.430 3.430 3.611 -0.181 RESID 53 (I): C 176.100 176.100 178.368 -2.268 RESID 53 (I): CA 63.200 63.200 66.070 -2.870 RESID 53 (I): CB 35.900 35.900 37.813 -1.913 RESID 53 (I): H 8.170 8.170 8.603 -0.433 RESID 54 (E): N 120.600 120.600 120.188 0.412 RESID 54 (E): HA 4.030 4.030 3.926 0.104 RESID 54 (E): C 175.400 175.400 178.616 -3.216 RESID 54 (E): CA 56.100 56.100 60.027 -3.927 RESID 54 (E): CB 26.000 26.000 29.671 -3.671 RESID 54 (E): H 8.380 8.380 8.296 0.084 RESID 55 (A): N 120.800 120.800 121.457 -0.657 RESID 55 (A): HA 4.120 4.120 4.042 0.078 RESID 55 (A): C 177.900 177.900 179.561 -1.661 RESID 55 (A): CA 52.200 52.200 55.282 -3.082 RESID 55 (A): CB 15.100 15.100 17.822 -2.722 RESID 55 (A): H 7.880 7.880 7.988 -0.108 RESID 56 (H): N 117.400 117.400 118.854 -1.454 RESID 56 (H): HA 4.300 4.300 4.253 0.047 RESID 56 (H): C 173.500 173.500 177.397 -3.897 RESID 56 (H): CA 57.000 57.000 59.696 -2.696 RESID 56 (H): CB 28.300 28.300 30.289 -1.989 RESID 56 (H): H 7.640 7.640 8.507 -0.867 RESID 57 (K): N 119.200 119.200 118.982 0.218 RESID 57 (K): HA 3.600 3.600 3.823 -0.223 RESID 57 (K): C 176.200 176.200 178.944 -2.744 RESID 57 (K): CA 57.600 57.600 59.555 -1.955 RESID 57 (K): CB 29.500 29.500 32.093 -2.593 RESID 57 (K): H 7.620 7.620 8.306 -0.686 RESID 58 (E): N 118.400 118.400 120.280 -1.880 RESID 58 (E): HA 3.970 3.970 4.011 -0.041 RESID 58 (E): C 176.200 176.200 178.897 -2.697 RESID 58 (E): CA 56.200 56.200 59.033 -2.833 RESID 58 (E): CB 26.300 26.300 29.380 -3.080 RESID 58 (E): H 8.490 8.490 8.169 0.321 RESID 59 (S): N 116.100 116.100 115.085 1.015 RESID 59 (S): HA 4.150 4.150 4.193 -0.043 RESID 59 (S): CA 58.400 58.400 61.224 -2.824 RESID 59 (S): CB 60.300 60.300 63.102 -2.802 RESID 59 (S): H 7.790 7.790 8.190 -0.400 RESID 60 (M): N 117.500 117.500 121.066 -3.566 RESID 60 (M): HA 4.170 4.170 4.157 0.013 RESID 60 (M): C 176.400 176.400 177.641 -1.241 RESID 60 (M): CA 54.400 54.400 55.519 -1.119 RESID 60 (M): CB 29.100 29.100 32.167 -3.067 RESID 60 (M): H 7.880 7.880 8.297 -0.417 RESID 61 (R): N 121.300 121.300 121.461 -0.161 RESID 61 (R): HA 4.170 4.170 3.939 0.231 RESID 61 (R): C 177.500 177.500 178.424 -0.924 RESID 61 (R): CA 56.100 56.100 59.114 -3.014 RESID 61 (R): CB 27.500 27.500 30.075 -2.575 RESID 61 (R): H 8.290 8.290 8.162 0.128 RESID 62 (A): N 123.200 123.200 123.004 0.196 RESID 62 (A): HA 4.070 4.070 4.096 -0.026 RESID 62 (A): C 176.400 176.400 178.319 -1.919 RESID 62 (A): CA 51.500 51.500 54.404 -2.904 RESID 62 (A): CB 15.100 15.100 18.476 -3.376 RESID 62 (A): H 7.950 7.950 7.990 -0.040 RESID 63 (L): N 117.500 117.500 116.705 0.795 RESID 63 (L): HA 4.200 4.200 4.478 -0.278 RESID 63 (L): C 174.400 174.400 177.928 -3.528 RESID 63 (L): CA 52.900 52.900 54.333 -1.433 RESID 63 (L): CB 39.800 39.800 41.699 -1.899 RESID 63 (L): H 7.450 7.450 7.275 0.175 RESID 64 (G): N 106.300 106.300 108.355 -2.055 RESID 64 (G): C 171.400 171.400 175.186 -3.786 RESID 64 (G): CA 42.100 42.100 46.010 -3.910 RESID 64 (G): H 7.780 7.780 7.877 -0.097 RESID 65 (F): N 119.800 119.800 116.135 3.665 RESID 65 (F): HA 4.470 4.470 4.893 -0.423 RESID 65 (F): C 172.300 172.300 175.464 -3.164 RESID 65 (F): CA 54.900 54.900 56.531 -1.631 RESID 65 (F): CB 36.900 36.900 39.095 -2.195 RESID 65 (F): H 7.840 7.840 7.422 0.418 RESID 66 (K): N 124.000 124.000 121.130 2.870 RESID 66 (K): HA 4.260 4.260 4.426 -0.166 RESID 66 (K): C 172.200 172.200 175.653 -3.453 RESID 66 (K): CA 53.200 53.200 56.867 -3.667 RESID 66 (K): CB 29.300 29.300 33.429 -4.129 RESID 66 (K): H 8.370 8.370 8.042 0.328 N HA C CA CB H RESID 5 (M): 4.455 ----- -2.572 -2.720 -4.132 0.022 RESID 6 (P): ----- -0.067 ----- -3.293 -2.654 ----- RESID 7 (G): -3.635 ----- -3.922 -2.809 ----- -0.169 RESID 8 (L): -1.426 -0.112 -1.361 -2.503 -0.345 0.195 RESID 9 (V): -2.816 -0.302 -2.269 -2.120 -3.801 0.435 RESID 10 (D): -2.985 -0.382 -2.653 -2.843 -2.381 -0.182 RESID 11 (S): -1.700 -0.247 -4.336 -1.982 -3.639 -0.193 RESID 12 (N): 0.873 -0.536 -3.876 3.138 -1.558 -0.159 RESID 13 (P): ----- -0.078 ----- -3.183 -2.733 ----- RESID 14 (A): 4.321 0.235 -3.260 -4.200 -2.435 -0.050 RESID 16 (P): ----- -0.144 ----- -2.810 -2.813 ----- RESID 17 (E): 0.971 0.084 -1.221 -2.365 -3.122 -0.018 RESID 18 (S): -2.510 -0.183 -2.839 -2.993 -2.199 -0.433 RESID 19 (Q): -4.148 -0.369 -1.715 -2.631 -2.365 -0.459 RESID 20 (E): 0.412 -0.333 -1.779 -1.586 -3.931 0.036 RESID 21 (K): -0.166 -0.399 -1.907 -2.930 -3.602 -0.217 RESID 22 (K): -2.561 -0.182 -2.789 -2.381 -3.465 -0.271 RESID 23 (P): ----- -0.272 ----- -2.269 -3.416 ----- RESID 24 (L): 0.369 -0.347 -2.060 -2.672 -2.594 -0.121 RESID 25 (K): -1.250 ----- -3.061 -3.159 -2.634 0.171 RESID 28 (C): ----- ----- ----- -13.049 2.506 ----- RESID 29 (A): -1.506 -0.459 -3.258 -1.980 -3.463 -0.022 RESID 30 (S): -3.063 -0.318 -0.938 -2.967 -3.922 0.020 RESID 31 (P): ----- -0.043 ----- -3.270 -2.866 ----- RESID 32 (E): 0.537 -0.081 -0.963 -3.088 -2.847 -0.065 RESID 33 (T): -2.448 -0.078 -0.304 -4.095 -4.634 -0.134 RESID 34 (K): 4.403 -0.901 -4.068 -2.388 -2.448 -0.391 RESID 35 (K): -0.365 -0.143 -2.441 -2.700 -2.599 -0.336 RESID 36 (A): -1.435 -0.129 -1.966 -2.883 -2.966 -0.562 RESID 37 (R): -0.520 -0.301 -4.108 -2.249 -2.103 -0.527 RESID 38 (D): 1.017 -0.093 -3.084 -2.458 -4.019 0.380 RESID 39 (A): -1.639 -0.042 -2.902 -3.319 -3.038 -0.063 RESID 40 (C): 0.170 -0.062 -3.103 -4.868 10.367 -0.790 RESID 41 (I): 0.375 -0.739 -2.206 -0.846 -2.416 0.073 RESID 42 (I): -0.760 -0.010 -3.362 -3.582 -2.224 -0.520 RESID 43 (E): -1.507 -0.182 -2.602 -2.353 -1.924 -0.522 RESID 44 (K): -0.547 -0.096 -1.875 -2.499 -2.397 0.650 RESID 45 (G): -0.018 ----- -3.643 -3.124 ----- -0.285 RESID 46 (E): -1.173 -0.539 -2.182 -0.934 -2.566 0.021 RESID 47 (E): 1.482 -0.207 -3.068 -1.115 -3.534 0.832 RESID 48 (H): 1.461 0.031 -1.109 -2.718 -1.889 -0.131 RESID 49 (C): -2.500 0.190 -2.146 -5.777 12.474 -0.103 RESID 50 (G): 2.157 ----- -3.360 -2.246 ----- 0.452 RESID 51 (H): ----- ----- -1.803 -2.110 -3.504 ----- RESID 52 (L): 0.002 -0.102 -1.023 -3.285 -1.781 -0.799 RESID 53 (I): 3.624 -0.181 -2.268 -2.870 -1.913 -0.433 RESID 54 (E): 0.412 0.104 -3.216 -3.927 -3.671 0.084 RESID 55 (A): -0.657 0.078 -1.661 -3.082 -2.722 -0.108 RESID 56 (H): -1.454 0.047 -3.897 -2.696 -1.989 -0.867 RESID 57 (K): 0.218 -0.223 -2.744 -1.955 -2.593 -0.686 RESID 58 (E): -1.880 -0.041 -2.697 -2.833 -3.080 0.321 RESID 59 (S): 1.015 -0.043 ----- -2.824 -2.802 -0.400 RESID 60 (M): -3.566 0.013 -1.241 -1.119 -3.067 -0.417 RESID 61 (R): -0.161 0.231 -0.924 -3.014 -2.575 0.128 RESID 62 (A): 0.196 -0.026 -1.919 -2.904 -3.376 -0.040 RESID 63 (L): 0.795 -0.278 -3.528 -1.433 -1.899 0.175 RESID 64 (G): -2.055 ----- -3.786 -3.910 ----- -0.097 RESID 65 (F): 3.665 -0.423 -3.164 -1.631 -2.195 0.418 RESID 66 (K): 2.870 -0.166 -3.453 -3.667 -4.129 0.328 DATA CS_STAT_INFO N RMS: 2.085 ppm Count: 53 Average Difference: 0.272 +/- 2.087 ppm DATA CS_STAT_INFO HA RMS: 0.297 ppm Count: 60 Average Difference: 0.121 +/- 0.274 ppm DATA CS_STAT_INFO C RMS: 2.716 ppm Count: 53 Average Difference: 2.538 +/- 0.978 ppm DATA CS_STAT_INFO CA RMS: 3.314 ppm Count: 60 Average Difference: 2.809 +/- 1.773 ppm DATA CS_STAT_INFO CB RMS: 3.594 ppm Count: 56 Average Difference: 2.217 +/- 2.854 ppm DATA CS_STAT_INFO HN RMS: 0.380 ppm Count: 53 Average Difference: 0.120 +/- 0.364 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 4 (T): N 117.400 117.400 116.995 0.405 RESID 4 (T): HA 4.130 4.130 4.452 -0.322 RESID 4 (T): C 170.800 170.800 173.779 -2.979 RESID 4 (T): CA 58.800 58.800 62.351 -3.551 RESID 4 (T): CB 67.000 67.000 69.177 -2.178 RESID 4 (T): H 7.980 7.980 8.465 -0.485 RESID 5 (M): N 124.400 124.400 124.743 -0.343 RESID 5 (M): C 171.200 171.200 174.252 -3.052 RESID 5 (M): CA 50.400 50.400 52.607 -2.207 RESID 5 (M): CB 29.600 29.600 34.681 -5.081 RESID 5 (M): H 8.250 8.250 8.279 -0.029 RESID 6 (P): HA 4.280 4.280 4.676 -0.396 RESID 6 (P): CA 60.500 60.500 63.195 -2.695 RESID 6 (P): CB 29.200 29.200 32.563 -3.363 RESID 7 (G): N 109.000 109.000 108.968 0.032 RESID 7 (G): C 171.200 171.200 175.855 -4.655 RESID 7 (G): CA 42.400 42.400 45.421 -3.021 RESID 7 (G): H 8.360 8.360 8.516 -0.156 RESID 8 (L): N 121.700 121.700 121.834 -0.134 RESID 8 (L): HA 4.260 4.260 4.329 -0.069 RESID 8 (L): C 174.600 174.600 176.120 -1.520 RESID 8 (L): CA 52.300 52.300 54.645 -2.345 RESID 8 (L): CB 39.400 39.400 40.045 -0.645 RESID 8 (L): H 7.920 7.920 8.208 -0.288 RESID 9 (V): N 120.900 120.900 116.282 4.618 RESID 9 (V): HA 3.980 3.980 4.362 -0.382 RESID 9 (V): C 172.900 172.900 175.004 -2.104 RESID 9 (V): CA 59.400 59.400 60.661 -1.261 RESID 9 (V): CB 30.000 30.000 33.892 -3.892 RESID 9 (V): H 8.050 8.050 7.582 0.468 RESID 10 (D): N 124.300 124.300 124.370 -0.070 RESID 10 (D): HA 4.470 4.470 4.793 -0.323 RESID 10 (D): C 173.100 173.100 176.129 -3.029 RESID 10 (D): CA 51.500 51.500 53.762 -2.262 RESID 10 (D): CB 38.300 38.300 40.536 -2.236 RESID 10 (D): H 8.300 8.300 8.618 -0.318 RESID 11 (S): N 116.400 116.400 119.239 -2.839 RESID 11 (S): HA 4.290 4.290 4.484 -0.194 RESID 11 (S): C 171.200 171.200 174.284 -3.084 RESID 11 (S): CA 55.500 55.500 58.716 -3.216 RESID 11 (S): CB 60.900 60.900 63.495 -2.595 RESID 11 (S): H 8.130 8.130 8.729 -0.599 RESID 12 (N): N 121.600 121.600 119.392 2.208 RESID 12 (N): HA 4.230 4.230 5.086 -0.856 RESID 12 (N): C 170.000 170.000 172.728 -2.728 RESID 12 (N): CA 56.500 56.500 51.638 4.862 RESID 12 (N): CB 36.000 36.000 39.092 -3.092 RESID 12 (N): H 8.360 8.360 7.671 0.689 RESID 13 (P): HA 4.290 4.290 4.456 -0.166 RESID 13 (P): CA 60.300 60.300 62.889 -2.588 RESID 13 (P): CB 29.200 29.200 32.261 -3.061 RESID 14 (A): N 125.700 125.700 122.840 2.860 RESID 14 (A): HA 4.410 4.410 4.393 0.017 RESID 14 (A): C 172.200 172.200 176.175 -3.975 RESID 14 (A): CA 47.500 47.500 50.946 -3.446 RESID 14 (A): CB 15.100 15.100 18.192 -3.092 RESID 14 (A): H 8.260 8.260 8.220 0.040 RESID 16 (P): HA 4.280 4.280 4.410 -0.130 RESID 16 (P): CA 60.500 60.500 63.475 -2.975 RESID 16 (P): CB 29.200 29.200 32.350 -3.150 RESID 17 (E): N 120.600 120.600 122.408 -1.808 RESID 17 (E): HA 4.120 4.120 4.433 -0.313 RESID 17 (E): C 173.900 173.900 175.139 -1.239 RESID 17 (E): CA 54.100 54.100 56.055 -1.955 RESID 17 (E): CB 27.100 27.100 31.902 -4.802 RESID 17 (E): H 8.550 8.550 8.397 0.153 RESID 18 (S): N 116.400 116.400 119.108 -2.708 RESID 18 (S): HA 4.310 4.310 4.695 -0.385 RESID 18 (S): C 171.900 171.900 174.639 -2.739 RESID 18 (S): CA 55.600 55.600 57.749 -2.149 RESID 18 (S): CB 60.800 60.800 63.504 -2.704 RESID 18 (S): H 8.240 8.240 8.483 -0.243 RESID 19 (Q): N 122.300 122.300 123.711 -1.411 RESID 19 (Q): HA 4.200 4.200 4.299 -0.099 RESID 19 (Q): C 173.100 173.100 175.614 -2.514 RESID 19 (Q): CA 53.000 53.000 55.642 -2.642 RESID 19 (Q): CB 26.500 26.500 29.429 -2.929 RESID 19 (Q): H 8.310 8.310 8.493 -0.183 RESID 20 (E): N 121.600 121.600 122.274 -0.674 RESID 20 (E): HA 4.290 4.290 4.395 -0.105 RESID 20 (E): C 173.500 173.500 175.907 -2.407 RESID 20 (E): CA 53.900 53.900 56.184 -2.284 RESID 20 (E): CB 27.400 27.400 29.908 -2.508 RESID 20 (E): H 8.240 8.240 8.468 -0.228 RESID 21 (K): N 122.900 122.900 124.307 -1.407 RESID 21 (K): HA 4.180 4.180 4.419 -0.239 RESID 21 (K): C 173.400 173.400 176.047 -2.647 RESID 21 (K): CA 53.300 53.300 55.842 -2.542 RESID 21 (K): CB 29.800 29.800 33.804 -4.004 RESID 21 (K): H 8.260 8.260 8.391 -0.131 RESID 22 (K): N 124.000 124.000 125.687 -1.687 RESID 22 (K): HA 4.450 4.450 4.540 -0.090 RESID 22 (K): C 171.500 171.500 175.730 -4.230 RESID 22 (K): CA 51.200 51.200 54.022 -2.822 RESID 22 (K): CB 29.500 29.500 31.485 -1.986 RESID 22 (K): H 8.220 8.220 8.396 -0.176 RESID 23 (P): HA 4.290 4.290 4.438 -0.148 RESID 23 (P): CA 60.100 60.100 62.989 -2.889 RESID 23 (P): CB 29.200 29.200 32.082 -2.882 RESID 24 (L): N 122.700 122.700 116.958 5.742 RESID 24 (L): HA 4.160 4.160 4.826 -0.666 RESID 24 (L): C 174.400 174.400 175.539 -1.139 RESID 24 (L): CA 52.400 52.400 54.304 -1.905 RESID 24 (L): CB 39.600 39.600 43.770 -4.170 RESID 24 (L): H 8.270 8.270 8.134 0.136 RESID 25 (K): N 123.400 123.400 120.333 3.067 RESID 25 (K): C 171.600 171.600 174.035 -2.435 RESID 25 (K): CA 50.900 50.900 54.385 -3.485 RESID 25 (K): CB 29.800 29.800 33.818 -4.018 RESID 25 (K): H 8.180 8.180 8.705 -0.525 RESID 28 (C): CA 46.000 46.000 59.349 -13.349 RESID 28 (C): CB 31.000 31.000 26.561 4.439 RESID 29 (A): N 123.800 123.800 122.345 1.455 RESID 29 (A): HA 4.150 4.150 4.544 -0.394 RESID 29 (A): C 173.200 173.200 175.873 -2.673 RESID 29 (A): CA 49.700 49.700 51.477 -1.777 RESID 29 (A): CB 17.600 17.600 21.024 -3.424 RESID 29 (A): H 8.050 8.050 7.643 0.407 RESID 30 (S): N 112.800 112.800 116.577 -3.777 RESID 30 (S): HA 4.580 4.580 5.024 -0.444 RESID 30 (S): C 173.300 173.300 173.906 -0.606 RESID 30 (S): CA 52.600 52.600 54.825 -2.225 RESID 30 (S): CB 59.400 59.400 63.169 -3.769 RESID 30 (S): H 8.270 8.270 8.891 -0.621 RESID 31 (P): HA 4.160 4.160 4.257 -0.097 RESID 31 (P): CA 61.800 61.800 65.143 -3.343 RESID 31 (P): CB 29.300 29.300 32.091 -2.791 RESID 32 (E): N 119.100 119.100 117.517 1.583 RESID 32 (E): HA 4.060 4.060 3.976 0.084 RESID 32 (E): C 177.300 177.300 178.228 -0.928 RESID 32 (E): CA 56.900 56.900 60.440 -3.540 RESID 32 (E): CB 26.000 26.000 28.725 -2.725 RESID 32 (E): H 8.720 8.720 8.839 -0.119 RESID 33 (T): N 110.800 110.800 112.819 -2.019 RESID 33 (T): HA 4.040 4.040 4.144 -0.104 RESID 33 (T): C 176.000 176.000 176.466 -0.466 RESID 33 (T): CA 61.700 61.700 65.568 -3.868 RESID 33 (T): CB 64.100 64.100 68.428 -4.328 RESID 33 (T): H 7.620 7.620 7.710 -0.090 RESID 34 (K): N 127.100 127.100 123.084 4.016 RESID 34 (K): HA 2.920 2.920 3.871 -0.951 RESID 34 (K): C 174.300 174.300 178.777 -4.477 RESID 34 (K): CA 57.300 57.300 59.990 -2.691 RESID 34 (K): CB 30.000 30.000 32.456 -2.456 RESID 34 (K): H 7.740 7.740 8.213 -0.473 RESID 35 (K): N 118.500 118.500 118.608 -0.108 RESID 35 (K): HA 3.890 3.890 4.347 -0.457 RESID 35 (K): C 176.500 176.500 178.940 -2.440 RESID 35 (K): CA 56.700 56.700 58.586 -1.886 RESID 35 (K): CB 29.500 29.500 32.122 -2.622 RESID 35 (K): H 7.880 7.880 8.241 -0.361 RESID 36 (A): N 120.100 120.100 123.402 -3.302 RESID 36 (A): HA 4.040 4.040 3.999 0.041 RESID 36 (A): C 177.600 177.600 178.921 -1.321 RESID 36 (A): CA 52.000 52.000 55.498 -3.498 RESID 36 (A): CB 15.400 15.400 18.507 -3.107 RESID 36 (A): H 7.490 7.490 8.345 -0.855 RESID 37 (R): N 118.500 118.500 118.823 -0.323 RESID 37 (R): HA 3.620 3.620 3.912 -0.292 RESID 37 (R): C 174.100 174.100 177.941 -3.841 RESID 37 (R): CA 56.600 56.600 59.724 -3.124 RESID 37 (R): CB 27.100 27.100 30.032 -2.932 RESID 37 (R): H 7.630 7.630 8.149 -0.519 RESID 38 (D): N 120.200 120.200 119.652 0.548 RESID 38 (D): HA 4.270 4.270 4.313 -0.043 RESID 38 (D): C 175.500 175.500 178.475 -2.975 RESID 38 (D): CA 54.700 54.700 57.295 -2.595 RESID 38 (D): CB 36.200 36.200 40.234 -4.034 RESID 38 (D): H 8.680 8.680 8.314 0.366 RESID 39 (A): N 121.100 121.100 122.364 -1.264 RESID 39 (A): HA 4.010 4.010 4.077 -0.067 RESID 39 (A): C 176.800 176.800 179.669 -2.869 RESID 39 (A): CA 52.100 52.100 55.272 -3.172 RESID 39 (A): CB 15.200 15.200 18.262 -3.062 RESID 39 (A): H 8.040 8.040 8.181 -0.141 RESID 40 (C): N 117.600 117.600 117.930 -0.330 RESID 40 (C): HA 4.180 4.180 4.180 0.000 RESID 40 (C): C 173.800 173.800 176.834 -3.034 RESID 40 (C): CA 57.900 57.900 63.109 -5.209 RESID 40 (C): CB 36.400 36.400 26.017 10.383 RESID 40 (C): H 7.340 7.340 8.327 -0.987 RESID 41 (I): N 121.500 121.500 120.836 0.664 RESID 41 (I): HA 3.050 3.050 3.867 -0.817 RESID 41 (I): C 176.100 176.100 178.221 -2.121 RESID 41 (I): CA 63.400 63.400 64.563 -1.163 RESID 41 (I): CB 35.300 35.300 37.693 -2.393 RESID 41 (I): H 8.230 8.230 8.410 -0.180 RESID 42 (I): N 119.200 119.200 119.837 -0.637 RESID 42 (I): HA 3.690 3.690 3.753 -0.063 RESID 42 (I): C 174.200 174.200 177.881 -3.681 RESID 42 (I): CA 61.300 61.300 64.065 -2.765 RESID 42 (I): CB 35.800 35.800 36.898 -1.098 RESID 42 (I): H 7.770 7.770 8.156 -0.386 RESID 43 (E): N 118.700 118.700 119.626 -0.926 RESID 43 (E): HA 4.050 4.050 4.143 -0.093 RESID 43 (E): C 175.300 175.300 177.963 -2.663 RESID 43 (E): CA 56.300 56.300 58.971 -2.671 RESID 43 (E): CB 28.200 28.200 30.355 -2.155 RESID 43 (E): H 7.600 7.600 8.243 -0.643 RESID 44 (K): N 114.600 114.600 114.075 0.525 RESID 44 (K): HA 4.450 4.450 4.607 -0.157 RESID 44 (K): C 174.500 174.500 175.859 -1.359 RESID 44 (K): CA 53.800 53.800 56.107 -2.307 RESID 44 (K): CB 32.700 32.700 35.271 -2.571 RESID 44 (K): H 8.860 8.860 8.496 0.364 RESID 45 (G): N 108.700 108.700 108.748 -0.048 RESID 45 (G): C 171.000 171.000 174.865 -3.865 RESID 45 (G): CA 41.300 41.300 44.657 -3.357 RESID 45 (G): H 7.690 7.690 7.569 0.121 RESID 46 (E): N 120.800 120.800 120.873 -0.073 RESID 46 (E): HA 3.440 3.440 3.810 -0.370 RESID 46 (E): C 175.800 175.800 178.497 -2.697 RESID 46 (E): CA 58.300 58.300 59.652 -1.352 RESID 46 (E): CB 27.100 27.100 29.499 -2.399 RESID 46 (E): H 8.900 8.900 8.862 0.038 RESID 47 (E): N 118.700 118.700 118.188 0.512 RESID 47 (E): HA 3.940 3.940 4.020 -0.080 RESID 47 (E): C 174.300 174.300 176.970 -2.670 RESID 47 (E): CA 55.900 55.900 58.196 -2.296 RESID 47 (E): CB 25.500 25.500 28.581 -3.081 RESID 47 (E): H 9.530 9.530 8.961 0.569 RESID 48 (H): N 117.500 117.500 114.145 3.355 RESID 48 (H): HA 4.870 4.870 4.779 0.091 RESID 48 (H): C 173.300 173.300 174.614 -1.314 RESID 48 (H): CA 53.100 53.100 55.798 -2.698 RESID 48 (H): CB 28.900 28.900 31.892 -2.992 RESID 48 (H): H 7.500 7.500 7.746 -0.246 RESID 49 (C): N 116.100 116.100 119.891 -3.791 RESID 49 (C): HA 5.050 5.050 4.975 0.075 RESID 49 (C): C 173.700 173.700 175.334 -1.634 RESID 49 (C): CA 51.700 51.700 57.865 -6.165 RESID 49 (C): CB 39.500 39.500 26.795 12.705 RESID 49 (C): H 7.460 7.460 8.124 -0.664 RESID 50 (G): N 112.900 112.900 109.380 3.520 RESID 50 (G): C 172.500 172.500 175.810 -3.310 RESID 50 (G): CA 45.300 45.300 47.201 -1.901 RESID 50 (G): H 9.150 9.150 8.796 0.354 RESID 51 (H): C 175.400 175.400 176.831 -1.431 RESID 51 (H): CA 56.400 56.400 59.367 -2.966 RESID 51 (H): CB 26.000 26.000 29.791 -3.791 RESID 52 (L): N 122.000 122.000 120.713 1.287 RESID 52 (L): HA 4.110 4.110 4.209 -0.099 RESID 52 (L): C 177.700 177.700 179.105 -1.405 RESID 52 (L): CA 53.800 53.800 56.986 -3.186 RESID 52 (L): CB 39.500 39.500 41.319 -1.819 RESID 52 (L): H 6.810 6.810 8.068 -1.258 RESID 53 (I): N 124.200 124.200 120.821 3.379 RESID 53 (I): HA 3.430 3.430 3.609 -0.179 RESID 53 (I): C 176.100 176.100 178.307 -2.207 RESID 53 (I): CA 63.200 63.200 66.110 -2.910 RESID 53 (I): CB 35.900 35.900 37.876 -1.976 RESID 53 (I): H 8.170 8.170 8.360 -0.190 RESID 54 (E): N 120.600 120.600 120.238 0.362 RESID 54 (E): HA 4.030 4.030 3.946 0.084 RESID 54 (E): C 175.400 175.400 178.702 -3.302 RESID 54 (E): CA 56.100 56.100 59.906 -3.806 RESID 54 (E): CB 26.000 26.000 29.681 -3.681 RESID 54 (E): H 8.380 8.380 8.186 0.194 RESID 55 (A): N 120.800 120.800 121.372 -0.572 RESID 55 (A): HA 4.120 4.120 4.060 0.060 RESID 55 (A): C 177.900 177.900 179.395 -1.495 RESID 55 (A): CA 52.200 52.200 55.273 -3.073 RESID 55 (A): CB 15.100 15.100 17.897 -2.797 RESID 55 (A): H 7.880 7.880 8.367 -0.487 RESID 56 (H): N 117.400 117.400 119.308 -1.908 RESID 56 (H): HA 4.300 4.300 4.312 -0.012 RESID 56 (H): C 173.500 173.500 177.472 -3.972 RESID 56 (H): CA 57.000 57.000 59.722 -2.722 RESID 56 (H): CB 28.300 28.300 30.433 -2.133 RESID 56 (H): H 7.640 7.640 8.564 -0.924 RESID 57 (K): N 119.200 119.200 119.036 0.164 RESID 57 (K): HA 3.600 3.600 3.921 -0.321 RESID 57 (K): C 176.200 176.200 178.918 -2.718 RESID 57 (K): CA 57.600 57.600 59.472 -1.872 RESID 57 (K): CB 29.500 29.500 32.100 -2.600 RESID 57 (K): H 7.620 7.620 8.224 -0.604 RESID 58 (E): N 118.400 118.400 120.636 -2.236 RESID 58 (E): HA 3.970 3.970 4.037 -0.067 RESID 58 (E): C 176.200 176.200 179.014 -2.814 RESID 58 (E): CA 56.200 56.200 59.154 -2.954 RESID 58 (E): CB 26.300 26.300 29.442 -3.142 RESID 58 (E): H 8.490 8.490 8.566 -0.076 RESID 59 (S): N 116.100 116.100 116.043 0.057 RESID 59 (S): HA 4.150 4.150 4.111 0.039 RESID 59 (S): CA 58.400 58.400 61.927 -3.527 RESID 59 (S): CB 60.300 60.300 63.022 -2.722 RESID 59 (S): H 7.790 7.790 8.344 -0.554 RESID 60 (M): N 117.500 117.500 119.538 -2.038 RESID 60 (M): HA 4.170 4.170 3.930 0.240 RESID 60 (M): C 176.400 176.400 177.455 -1.055 RESID 60 (M): CA 54.400 54.400 56.510 -2.110 RESID 60 (M): CB 29.100 29.100 32.047 -2.947 RESID 60 (M): H 7.880 7.880 8.071 -0.191 RESID 61 (R): N 121.300 121.300 120.186 1.114 RESID 61 (R): HA 4.170 4.170 3.906 0.264 RESID 61 (R): C 177.500 177.500 178.227 -0.727 RESID 61 (R): CA 56.100 56.100 58.941 -2.841 RESID 61 (R): CB 27.500 27.500 30.161 -2.661 RESID 61 (R): H 8.290 8.290 8.129 0.161 RESID 62 (A): N 123.200 123.200 121.315 1.885 RESID 62 (A): HA 4.070 4.070 4.148 -0.078 RESID 62 (A): C 176.400 176.400 179.315 -2.915 RESID 62 (A): CA 51.500 51.500 53.836 -2.336 RESID 62 (A): CB 15.100 15.100 18.436 -3.336 RESID 62 (A): H 7.950 7.950 7.764 0.186 RESID 63 (L): N 117.500 117.500 117.082 0.418 RESID 63 (L): HA 4.200 4.200 4.243 -0.043 RESID 63 (L): C 174.400 174.400 177.815 -3.415 RESID 63 (L): CA 52.900 52.900 55.195 -2.295 RESID 63 (L): CB 39.800 39.800 40.995 -1.195 RESID 63 (L): H 7.450 7.450 7.700 -0.250 RESID 64 (G): N 106.300 106.300 107.929 -1.629 RESID 64 (G): C 171.400 171.400 175.580 -4.180 RESID 64 (G): CA 42.100 42.100 46.128 -4.028 RESID 64 (G): H 7.780 7.780 7.513 0.267 RESID 65 (F): N 119.800 119.800 117.856 1.944 RESID 65 (F): HA 4.470 4.470 4.795 -0.325 RESID 65 (F): C 172.300 172.300 176.629 -4.329 RESID 65 (F): CA 54.900 54.900 56.733 -1.833 RESID 65 (F): CB 36.900 36.900 38.725 -1.825 RESID 65 (F): H 7.840 7.840 7.658 0.182 RESID 66 (K): N 124.000 124.000 122.147 1.853 RESID 66 (K): HA 4.260 4.260 4.245 0.015 RESID 66 (K): C 172.200 172.200 176.484 -4.284 RESID 66 (K): CA 53.200 53.200 57.488 -4.288 RESID 66 (K): CB 29.300 29.300 32.618 -3.318 RESID 66 (K): H 8.370 8.370 7.773 0.597 N HA C CA CB H RESID 5 (M): -0.343 ----- -3.052 -2.207 -5.081 -0.029 RESID 6 (P): ----- -0.396 ----- -2.695 -3.363 ----- RESID 7 (G): 0.032 ----- -4.655 -3.021 ----- -0.156 RESID 8 (L): -0.134 -0.069 -1.520 -2.345 -0.645 -0.288 RESID 9 (V): 4.618 -0.382 -2.104 -1.261 -3.892 0.468 RESID 10 (D): -0.070 -0.323 -3.029 -2.262 -2.236 -0.318 RESID 11 (S): -2.839 -0.194 -3.084 -3.216 -2.595 -0.599 RESID 12 (N): 2.208 -0.856 -2.728 4.862 -3.092 0.689 RESID 13 (P): ----- -0.166 ----- -2.588 -3.061 ----- RESID 14 (A): 2.860 0.017 -3.975 -3.446 -3.092 0.040 RESID 16 (P): ----- -0.130 ----- -2.975 -3.150 ----- RESID 17 (E): -1.808 -0.313 -1.239 -1.955 -4.802 0.153 RESID 18 (S): -2.708 -0.385 -2.739 -2.149 -2.704 -0.243 RESID 19 (Q): -1.411 -0.099 -2.514 -2.642 -2.929 -0.183 RESID 20 (E): -0.674 -0.105 -2.407 -2.284 -2.508 -0.228 RESID 21 (K): -1.407 -0.239 -2.647 -2.542 -4.004 -0.131 RESID 22 (K): -1.687 -0.090 -4.230 -2.822 -1.986 -0.176 RESID 23 (P): ----- -0.148 ----- -2.889 -2.882 ----- RESID 24 (L): 5.742 -0.666 -1.139 -1.905 -4.170 0.136 RESID 25 (K): 3.067 ----- -2.435 -3.485 -4.018 -0.525 RESID 28 (C): ----- ----- ----- -13.349 4.439 ----- RESID 29 (A): 1.455 -0.394 -2.673 -1.777 -3.424 0.407 RESID 30 (S): -3.777 -0.444 -0.606 -2.225 -3.769 -0.621 RESID 31 (P): ----- -0.097 ----- -3.343 -2.791 ----- RESID 32 (E): 1.583 0.084 -0.928 -3.540 -2.725 -0.119 RESID 33 (T): -2.019 -0.104 -0.466 -3.868 -4.328 -0.090 RESID 34 (K): 4.016 -0.951 -4.477 -2.691 -2.456 -0.473 RESID 35 (K): -0.108 -0.457 -2.440 -1.886 -2.622 -0.361 RESID 36 (A): -3.302 0.041 -1.321 -3.498 -3.107 -0.855 RESID 37 (R): -0.323 -0.292 -3.841 -3.124 -2.932 -0.519 RESID 38 (D): 0.548 -0.043 -2.975 -2.595 -4.034 0.366 RESID 39 (A): -1.264 -0.067 -2.869 -3.172 -3.062 -0.141 RESID 40 (C): -0.330 0.000 -3.034 -5.209 10.383 -0.987 RESID 41 (I): 0.664 -0.817 -2.121 -1.163 -2.393 -0.180 RESID 42 (I): -0.637 -0.063 -3.681 -2.765 -1.098 -0.386 RESID 43 (E): -0.926 -0.093 -2.663 -2.671 -2.155 -0.643 RESID 44 (K): 0.525 -0.157 -1.359 -2.307 -2.571 0.364 RESID 45 (G): -0.048 ----- -3.865 -3.357 ----- 0.121 RESID 46 (E): -0.073 -0.370 -2.697 -1.352 -2.399 0.038 RESID 47 (E): 0.512 -0.080 -2.670 -2.296 -3.081 0.569 RESID 48 (H): 3.355 0.091 -1.314 -2.698 -2.992 -0.246 RESID 49 (C): -3.791 0.075 -1.634 -6.165 12.705 -0.664 RESID 50 (G): 3.520 ----- -3.310 -1.901 ----- 0.354 RESID 51 (H): ----- ----- -1.431 -2.966 -3.791 ----- RESID 52 (L): 1.287 -0.099 -1.405 -3.186 -1.819 -1.258 RESID 53 (I): 3.379 -0.179 -2.207 -2.910 -1.976 -0.190 RESID 54 (E): 0.362 0.084 -3.302 -3.806 -3.681 0.194 RESID 55 (A): -0.572 0.060 -1.495 -3.073 -2.797 -0.487 RESID 56 (H): -1.908 -0.012 -3.972 -2.722 -2.133 -0.924 RESID 57 (K): 0.164 -0.321 -2.718 -1.872 -2.600 -0.604 RESID 58 (E): -2.236 -0.067 -2.814 -2.954 -3.142 -0.076 RESID 59 (S): 0.057 0.039 ----- -3.527 -2.722 -0.554 RESID 60 (M): -2.038 0.240 -1.055 -2.110 -2.947 -0.191 RESID 61 (R): 1.114 0.264 -0.727 -2.841 -2.661 0.161 RESID 62 (A): 1.885 -0.078 -2.915 -2.336 -3.336 0.186 RESID 63 (L): 0.418 -0.043 -3.415 -2.295 -1.195 -0.250 RESID 64 (G): -1.629 ----- -4.180 -4.028 ----- 0.267 RESID 65 (F): 1.944 -0.325 -4.329 -1.833 -1.825 0.182 RESID 66 (K): 1.853 0.015 -4.284 -4.288 -3.318 0.597 DATA CS_STAT_INFO N RMS: 2.113 ppm Count: 53 Average Difference: -0.179 +/- 2.125 ppm DATA CS_STAT_INFO HA RMS: 0.316 ppm Count: 60 Average Difference: 0.126 +/- 0.293 ppm DATA CS_STAT_INFO C RMS: 2.816 ppm Count: 53 Average Difference: 2.598 +/- 1.098 ppm DATA CS_STAT_INFO CA RMS: 3.420 ppm Count: 60 Average Difference: 2.851 +/- 1.904 ppm DATA CS_STAT_INFO CB RMS: 3.725 ppm Count: 56 Average Difference: 2.263 +/- 2.985 ppm DATA CS_STAT_INFO HN RMS: 0.451 ppm Count: 53 Average Difference: 0.168 +/- 0.423 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 4 (T): N 117.400 117.400 113.349 4.051 RESID 4 (T): HA 4.130 4.130 4.538 -0.408 RESID 4 (T): C 170.800 170.800 173.889 -3.089 RESID 4 (T): CA 58.800 58.800 61.070 -2.270 RESID 4 (T): CB 67.000 67.000 70.960 -3.960 RESID 4 (T): H 7.980 7.980 7.573 0.407 RESID 5 (M): N 124.400 124.400 121.038 3.362 RESID 5 (M): C 171.200 171.200 174.774 -3.574 RESID 5 (M): CA 50.400 50.400 54.520 -4.120 RESID 5 (M): CB 29.600 29.600 32.296 -2.696 RESID 5 (M): H 8.250 8.250 8.271 -0.021 RESID 6 (P): HA 4.280 4.280 4.485 -0.205 RESID 6 (P): CA 60.500 60.500 63.334 -2.834 RESID 6 (P): CB 29.200 29.200 31.990 -2.790 RESID 7 (G): N 109.000 109.000 106.999 2.001 RESID 7 (G): C 171.200 171.200 174.643 -3.443 RESID 7 (G): CA 42.400 42.400 44.593 -2.193 RESID 7 (G): H 8.360 8.360 8.462 -0.102 RESID 8 (L): N 121.700 121.700 123.618 -1.918 RESID 8 (L): HA 4.260 4.260 4.559 -0.299 RESID 8 (L): C 174.600 174.600 176.833 -2.233 RESID 8 (L): CA 52.300 52.300 55.252 -2.952 RESID 8 (L): CB 39.400 39.400 39.826 -0.426 RESID 8 (L): H 7.920 7.920 8.183 -0.263 RESID 9 (V): N 120.900 120.900 120.153 0.747 RESID 9 (V): HA 3.980 3.980 4.549 -0.569 RESID 9 (V): C 172.900 172.900 174.704 -1.804 RESID 9 (V): CA 59.400 59.400 60.268 -0.868 RESID 9 (V): CB 30.000 30.000 35.213 -5.213 RESID 9 (V): H 8.050 8.050 7.778 0.272 RESID 10 (D): N 124.300 124.300 121.517 2.783 RESID 10 (D): HA 4.470 4.470 4.898 -0.428 RESID 10 (D): C 173.100 173.100 176.096 -2.996 RESID 10 (D): CA 51.500 51.500 53.565 -2.065 RESID 10 (D): CB 38.300 38.300 41.622 -3.322 RESID 10 (D): H 8.300 8.300 8.216 0.084 RESID 11 (S): N 116.400 116.400 116.706 -0.306 RESID 11 (S): HA 4.290 4.290 4.152 0.138 RESID 11 (S): C 171.200 171.200 173.188 -1.988 RESID 11 (S): CA 55.500 55.500 58.519 -3.019 RESID 11 (S): CB 60.900 60.900 63.664 -2.764 RESID 11 (S): H 8.130 8.130 8.457 -0.327 RESID 12 (N): N 121.600 121.600 120.206 1.394 RESID 12 (N): HA 4.230 4.230 5.018 -0.788 RESID 12 (N): C 170.000 170.000 172.792 -2.792 RESID 12 (N): CA 56.500 56.500 51.224 5.276 RESID 12 (N): CB 36.000 36.000 39.024 -3.024 RESID 12 (N): H 8.360 8.360 8.274 0.086 RESID 13 (P): HA 4.290 4.290 4.316 -0.026 RESID 13 (P): CA 60.300 60.300 63.209 -2.909 RESID 13 (P): CB 29.200 29.200 31.947 -2.747 RESID 14 (A): N 125.700 125.700 125.792 -0.092 RESID 14 (A): HA 4.410 4.410 4.258 0.152 RESID 14 (A): C 172.200 172.200 175.669 -3.469 RESID 14 (A): CA 47.500 47.500 51.558 -4.058 RESID 14 (A): CB 15.100 15.100 18.088 -2.988 RESID 14 (A): H 8.260 8.260 8.179 0.081 RESID 16 (P): HA 4.280 4.280 4.601 -0.321 RESID 16 (P): CA 60.500 60.500 62.940 -2.440 RESID 16 (P): CB 29.200 29.200 32.636 -3.436 RESID 17 (E): N 120.600 120.600 119.198 1.402 RESID 17 (E): HA 4.120 4.120 4.837 -0.717 RESID 17 (E): C 173.900 173.900 174.940 -1.040 RESID 17 (E): CA 54.100 54.100 55.350 -1.250 RESID 17 (E): CB 27.100 27.100 31.697 -4.597 RESID 17 (E): H 8.550 8.550 8.909 -0.359 RESID 18 (S): N 116.400 116.400 114.791 1.609 RESID 18 (S): HA 4.310 4.310 4.712 -0.402 RESID 18 (S): C 171.900 171.900 173.450 -1.550 RESID 18 (S): CA 55.600 55.600 57.378 -1.778 RESID 18 (S): CB 60.800 60.800 66.155 -5.355 RESID 18 (S): H 8.240 8.240 8.741 -0.501 RESID 19 (Q): N 122.300 122.300 120.682 1.618 RESID 19 (Q): HA 4.200 4.200 4.401 -0.201 RESID 19 (Q): C 173.100 173.100 175.403 -2.303 RESID 19 (Q): CA 53.000 53.000 55.687 -2.687 RESID 19 (Q): CB 26.500 26.500 28.899 -2.399 RESID 19 (Q): H 8.310 8.310 8.627 -0.317 RESID 20 (E): N 121.600 121.600 121.483 0.117 RESID 20 (E): HA 4.290 4.290 4.392 -0.102 RESID 20 (E): C 173.500 173.500 176.237 -2.737 RESID 20 (E): CA 53.900 53.900 56.107 -2.207 RESID 20 (E): CB 27.400 27.400 30.507 -3.107 RESID 20 (E): H 8.240 8.240 8.049 0.191 RESID 21 (K): N 122.900 122.900 122.412 0.488 RESID 21 (K): HA 4.180 4.180 4.410 -0.230 RESID 21 (K): C 173.400 173.400 175.928 -2.528 RESID 21 (K): CA 53.300 53.300 56.339 -3.039 RESID 21 (K): CB 29.800 29.800 33.181 -3.381 RESID 21 (K): H 8.260 8.260 8.403 -0.143 RESID 22 (K): N 124.000 124.000 123.012 0.988 RESID 22 (K): HA 4.450 4.450 4.678 -0.228 RESID 22 (K): C 171.500 171.500 174.926 -3.426 RESID 22 (K): CA 51.200 51.200 53.926 -2.726 RESID 22 (K): CB 29.500 29.500 32.546 -3.046 RESID 22 (K): H 8.220 8.220 8.273 -0.053 RESID 23 (P): HA 4.290 4.290 4.587 -0.297 RESID 23 (P): CA 60.100 60.100 62.585 -2.485 RESID 23 (P): CB 29.200 29.200 32.219 -3.019 RESID 24 (L): N 122.700 122.700 121.759 0.941 RESID 24 (L): HA 4.160 4.160 4.431 -0.271 RESID 24 (L): C 174.400 174.400 176.810 -2.410 RESID 24 (L): CA 52.400 52.400 55.165 -2.765 RESID 24 (L): CB 39.600 39.600 42.434 -2.834 RESID 24 (L): H 8.270 8.270 8.291 -0.021 RESID 25 (K): N 123.400 123.400 126.469 -3.069 RESID 25 (K): C 171.600 171.600 174.943 -3.343 RESID 25 (K): CA 50.900 50.900 55.014 -4.114 RESID 25 (K): CB 29.800 29.800 32.602 -2.801 RESID 25 (K): H 8.180 8.180 8.362 -0.182 RESID 28 (C): CA 46.000 46.000 60.756 -14.756 RESID 28 (C): CB 31.000 31.000 26.077 4.923 RESID 29 (A): N 123.800 123.800 120.364 3.436 RESID 29 (A): HA 4.150 4.150 4.543 -0.393 RESID 29 (A): C 173.200 173.200 176.437 -3.237 RESID 29 (A): CA 49.700 49.700 51.547 -1.847 RESID 29 (A): CB 17.600 17.600 20.850 -3.250 RESID 29 (A): H 8.050 8.050 7.463 0.587 RESID 30 (S): N 112.800 112.800 116.644 -3.844 RESID 30 (S): HA 4.580 4.580 4.898 -0.318 RESID 30 (S): C 173.300 173.300 174.449 -1.149 RESID 30 (S): CA 52.600 52.600 55.213 -2.613 RESID 30 (S): CB 59.400 59.400 63.238 -3.838 RESID 30 (S): H 8.270 8.270 8.548 -0.278 RESID 31 (P): HA 4.160 4.160 4.218 -0.058 RESID 31 (P): CA 61.800 61.800 64.862 -3.062 RESID 31 (P): CB 29.300 29.300 32.032 -2.732 RESID 32 (E): N 119.100 119.100 118.343 0.757 RESID 32 (E): HA 4.060 4.060 3.980 0.080 RESID 32 (E): C 177.300 177.300 178.321 -1.021 RESID 32 (E): CA 56.900 56.900 59.933 -3.033 RESID 32 (E): CB 26.000 26.000 28.788 -2.788 RESID 32 (E): H 8.720 8.720 8.896 -0.176 RESID 33 (T): N 110.800 110.800 111.205 -0.405 RESID 33 (T): HA 4.040 4.040 3.936 0.104 RESID 33 (T): C 176.000 176.000 176.082 -0.082 RESID 33 (T): CA 61.700 61.700 65.188 -3.488 RESID 33 (T): CB 64.100 64.100 67.810 -3.710 RESID 33 (T): H 7.620 7.620 7.982 -0.362 RESID 34 (K): N 127.100 127.100 122.411 4.689 RESID 34 (K): HA 2.920 2.920 3.855 -0.935 RESID 34 (K): C 174.300 174.300 178.666 -4.366 RESID 34 (K): CA 57.300 57.300 59.745 -2.445 RESID 34 (K): CB 30.000 30.000 32.297 -2.297 RESID 34 (K): H 7.740 7.740 7.321 0.419 RESID 35 (K): N 118.500 118.500 119.150 -0.650 RESID 35 (K): HA 3.890 3.890 4.016 -0.126 RESID 35 (K): C 176.500 176.500 179.051 -2.551 RESID 35 (K): CA 56.700 56.700 58.902 -2.202 RESID 35 (K): CB 29.500 29.500 31.985 -2.485 RESID 35 (K): H 7.880 7.880 8.156 -0.276 RESID 36 (A): N 120.100 120.100 121.612 -1.512 RESID 36 (A): HA 4.040 4.040 4.077 -0.037 RESID 36 (A): C 177.600 177.600 179.406 -1.806 RESID 36 (A): CA 52.000 52.000 55.121 -3.121 RESID 36 (A): CB 15.400 15.400 18.528 -3.128 RESID 36 (A): H 7.490 7.490 8.393 -0.903 RESID 37 (R): N 118.500 118.500 119.473 -0.973 RESID 37 (R): HA 3.620 3.620 4.135 -0.514 RESID 37 (R): C 174.100 174.100 177.870 -3.770 RESID 37 (R): CA 56.600 56.600 58.954 -2.354 RESID 37 (R): CB 27.100 27.100 29.999 -2.899 RESID 37 (R): H 7.630 7.630 8.535 -0.905 RESID 38 (D): N 120.200 120.200 119.300 0.900 RESID 38 (D): HA 4.270 4.270 4.429 -0.159 RESID 38 (D): C 175.500 175.500 178.430 -2.930 RESID 38 (D): CA 54.700 54.700 57.594 -2.894 RESID 38 (D): CB 36.200 36.200 40.729 -4.529 RESID 38 (D): H 8.680 8.680 8.178 0.502 RESID 39 (A): N 121.100 121.100 121.472 -0.372 RESID 39 (A): HA 4.010 4.010 4.131 -0.121 RESID 39 (A): C 176.800 176.800 179.297 -2.497 RESID 39 (A): CA 52.100 52.100 55.120 -3.020 RESID 39 (A): CB 15.200 15.200 18.206 -3.006 RESID 39 (A): H 8.040 8.040 8.343 -0.303 RESID 40 (C): N 117.600 117.600 118.520 -0.920 RESID 40 (C): HA 4.180 4.180 4.137 0.043 RESID 40 (C): C 173.800 173.800 176.763 -2.963 RESID 40 (C): CA 57.900 57.900 62.277 -4.377 RESID 40 (C): CB 36.400 36.400 25.921 10.479 RESID 40 (C): H 7.340 7.340 8.051 -0.711 RESID 41 (I): N 121.500 121.500 121.295 0.205 RESID 41 (I): HA 3.050 3.050 3.733 -0.683 RESID 41 (I): C 176.100 176.100 178.268 -2.168 RESID 41 (I): CA 63.400 63.400 65.096 -1.696 RESID 41 (I): CB 35.300 35.300 37.880 -2.580 RESID 41 (I): H 8.230 8.230 8.456 -0.226 RESID 42 (I): N 119.200 119.200 119.413 -0.213 RESID 42 (I): HA 3.690 3.690 3.669 0.021 RESID 42 (I): C 174.200 174.200 177.931 -3.731 RESID 42 (I): CA 61.300 61.300 64.825 -3.525 RESID 42 (I): CB 35.800 35.800 37.972 -2.172 RESID 42 (I): H 7.770 7.770 7.883 -0.113 RESID 43 (E): N 118.700 118.700 118.571 0.129 RESID 43 (E): HA 4.050 4.050 4.199 -0.149 RESID 43 (E): C 175.300 175.300 177.766 -2.466 RESID 43 (E): CA 56.300 56.300 58.638 -2.337 RESID 43 (E): CB 28.200 28.200 30.369 -2.169 RESID 43 (E): H 7.600 7.600 8.162 -0.562 RESID 44 (K): N 114.600 114.600 114.829 -0.229 RESID 44 (K): HA 4.450 4.450 4.500 -0.050 RESID 44 (K): C 174.500 174.500 175.588 -1.088 RESID 44 (K): CA 53.800 53.800 56.140 -2.340 RESID 44 (K): CB 32.700 32.700 35.172 -2.472 RESID 44 (K): H 8.860 8.860 8.509 0.351 RESID 45 (G): N 108.700 108.700 108.178 0.522 RESID 45 (G): C 171.000 171.000 175.144 -4.144 RESID 45 (G): CA 41.300 41.300 44.796 -3.496 RESID 45 (G): H 7.690 7.690 7.521 0.169 RESID 46 (E): N 120.800 120.800 121.520 -0.720 RESID 46 (E): HA 3.440 3.440 3.958 -0.518 RESID 46 (E): C 175.800 175.800 177.898 -2.098 RESID 46 (E): CA 58.300 58.300 59.846 -1.546 RESID 46 (E): CB 27.100 27.100 29.596 -2.496 RESID 46 (E): H 8.900 8.900 8.911 -0.011 RESID 47 (E): N 118.700 118.700 116.570 2.130 RESID 47 (E): HA 3.940 3.940 4.199 -0.259 RESID 47 (E): C 174.300 174.300 177.215 -2.915 RESID 47 (E): CA 55.900 55.900 56.431 -0.530 RESID 47 (E): CB 25.500 25.500 29.389 -3.889 RESID 47 (E): H 9.530 9.530 8.659 0.871 RESID 48 (H): N 117.500 117.500 116.834 0.666 RESID 48 (H): HA 4.870 4.870 4.875 -0.005 RESID 48 (H): C 173.300 173.300 175.074 -1.774 RESID 48 (H): CA 53.100 53.100 55.732 -2.632 RESID 48 (H): CB 28.900 28.900 30.568 -1.668 RESID 48 (H): H 7.500 7.500 7.627 -0.127 RESID 49 (C): N 116.100 116.100 119.987 -3.887 RESID 49 (C): HA 5.050 5.050 4.921 0.129 RESID 49 (C): C 173.700 173.700 175.954 -2.254 RESID 49 (C): CA 51.700 51.700 57.575 -5.875 RESID 49 (C): CB 39.500 39.500 26.684 12.816 RESID 49 (C): H 7.460 7.460 8.388 -0.928 RESID 50 (G): N 112.900 112.900 110.414 2.486 RESID 50 (G): C 172.500 172.500 175.895 -3.395 RESID 50 (G): CA 45.300 45.300 47.219 -1.919 RESID 50 (G): H 9.150 9.150 8.815 0.335 RESID 51 (H): C 175.400 175.400 177.146 -1.746 RESID 51 (H): CA 56.400 56.400 59.039 -2.639 RESID 51 (H): CB 26.000 26.000 29.828 -3.828 RESID 52 (L): N 122.000 122.000 120.917 1.083 RESID 52 (L): HA 4.110 4.110 3.928 0.182 RESID 52 (L): C 177.700 177.700 178.670 -0.970 RESID 52 (L): CA 53.800 53.800 56.855 -3.055 RESID 52 (L): CB 39.500 39.500 40.861 -1.361 RESID 52 (L): H 6.810 6.810 7.682 -0.872 RESID 53 (I): N 124.200 124.200 119.335 4.865 RESID 53 (I): HA 3.430 3.430 3.559 -0.129 RESID 53 (I): C 176.100 176.100 178.323 -2.223 RESID 53 (I): CA 63.200 63.200 65.571 -2.371 RESID 53 (I): CB 35.900 35.900 37.663 -1.763 RESID 53 (I): H 8.170 8.170 8.074 0.096 RESID 54 (E): N 120.600 120.600 120.373 0.227 RESID 54 (E): HA 4.030 4.030 3.865 0.165 RESID 54 (E): C 175.400 175.400 178.597 -3.197 RESID 54 (E): CA 56.100 56.100 59.880 -3.780 RESID 54 (E): CB 26.000 26.000 29.524 -3.524 RESID 54 (E): H 8.380 8.380 8.043 0.337 RESID 55 (A): N 120.800 120.800 121.607 -0.807 RESID 55 (A): HA 4.120 4.120 4.036 0.084 RESID 55 (A): C 177.900 177.900 179.831 -1.931 RESID 55 (A): CA 52.200 52.200 54.938 -2.738 RESID 55 (A): CB 15.100 15.100 18.459 -3.359 RESID 55 (A): H 7.880 7.880 7.763 0.117 RESID 56 (H): N 117.400 117.400 116.754 0.646 RESID 56 (H): HA 4.300 4.300 4.328 -0.028 RESID 56 (H): C 173.500 173.500 177.849 -4.349 RESID 56 (H): CA 57.000 57.000 58.035 -1.034 RESID 56 (H): CB 28.300 28.300 30.103 -1.803 RESID 56 (H): H 7.640 7.640 7.973 -0.333 RESID 57 (K): N 119.200 119.200 120.818 -1.618 RESID 57 (K): HA 3.600 3.600 4.032 -0.432 RESID 57 (K): C 176.200 176.200 178.726 -2.526 RESID 57 (K): CA 57.600 57.600 59.777 -2.177 RESID 57 (K): CB 29.500 29.500 32.129 -2.629 RESID 57 (K): H 7.620 7.620 8.576 -0.956 RESID 58 (E): N 118.400 118.400 120.245 -1.845 RESID 58 (E): HA 3.970 3.970 4.057 -0.087 RESID 58 (E): C 176.200 176.200 179.068 -2.868 RESID 58 (E): CA 56.200 56.200 58.911 -2.711 RESID 58 (E): CB 26.300 26.300 29.300 -3.000 RESID 58 (E): H 8.490 8.490 8.275 0.215 RESID 59 (S): N 116.100 116.100 115.747 0.353 RESID 59 (S): HA 4.150 4.150 4.221 -0.071 RESID 59 (S): CA 58.400 58.400 61.436 -3.036 RESID 59 (S): CB 60.300 60.300 63.316 -3.015 RESID 59 (S): H 7.790 7.790 8.316 -0.526 RESID 60 (M): N 117.500 117.500 118.779 -1.279 RESID 60 (M): HA 4.170 4.170 4.249 -0.079 RESID 60 (M): C 176.400 176.400 178.312 -1.912 RESID 60 (M): CA 54.400 54.400 56.254 -1.854 RESID 60 (M): CB 29.100 29.100 32.603 -3.503 RESID 60 (M): H 7.880 7.880 7.880 0.000 RESID 61 (R): N 121.300 121.300 121.336 -0.036 RESID 61 (R): HA 4.170 4.170 4.000 0.170 RESID 61 (R): C 177.500 177.500 177.787 -0.287 RESID 61 (R): CA 56.100 56.100 58.950 -2.850 RESID 61 (R): CB 27.500 27.500 30.146 -2.646 RESID 61 (R): H 8.290 8.290 8.450 -0.160 RESID 62 (A): N 123.200 123.200 121.362 1.838 RESID 62 (A): HA 4.070 4.070 4.125 -0.055 RESID 62 (A): C 176.400 176.400 178.867 -2.467 RESID 62 (A): CA 51.500 51.500 53.815 -2.315 RESID 62 (A): CB 15.100 15.100 18.356 -3.256 RESID 62 (A): H 7.950 7.950 7.710 0.240 RESID 63 (L): N 117.500 117.500 117.153 0.347 RESID 63 (L): HA 4.200 4.200 4.191 0.010 RESID 63 (L): C 174.400 174.400 177.443 -3.043 RESID 63 (L): CA 52.900 52.900 55.045 -2.145 RESID 63 (L): CB 39.800 39.800 41.293 -1.493 RESID 63 (L): H 7.450 7.450 7.559 -0.109 RESID 64 (G): N 106.300 106.300 107.424 -1.124 RESID 64 (G): C 171.400 171.400 174.754 -3.354 RESID 64 (G): CA 42.100 42.100 45.406 -3.305 RESID 64 (G): H 7.780 7.780 7.585 0.195 RESID 65 (F): N 119.800 119.800 116.005 3.795 RESID 65 (F): HA 4.470 4.470 4.877 -0.407 RESID 65 (F): C 172.300 172.300 174.909 -2.609 RESID 65 (F): CA 54.900 54.900 56.756 -1.856 RESID 65 (F): CB 36.900 36.900 38.784 -1.884 RESID 65 (F): H 7.840 7.840 7.390 0.450 RESID 66 (K): N 124.000 124.000 121.090 2.910 RESID 66 (K): HA 4.260 4.260 4.423 -0.163 RESID 66 (K): C 172.200 172.200 175.558 -3.358 RESID 66 (K): CA 53.200 53.200 56.931 -3.731 RESID 66 (K): CB 29.300 29.300 33.368 -4.068 RESID 66 (K): H 8.370 8.370 8.310 0.060 N HA C CA CB H RESID 5 (M): 3.362 ----- -3.574 -4.120 -2.696 -0.021 RESID 6 (P): ----- -0.205 ----- -2.834 -2.790 ----- RESID 7 (G): 2.001 ----- -3.443 -2.193 ----- -0.102 RESID 8 (L): -1.918 -0.299 -2.233 -2.952 -0.426 -0.263 RESID 9 (V): 0.747 -0.569 -1.804 -0.868 -5.213 0.272 RESID 10 (D): 2.783 -0.428 -2.996 -2.065 -3.322 0.084 RESID 11 (S): -0.306 0.138 -1.988 -3.019 -2.764 -0.327 RESID 12 (N): 1.394 -0.788 -2.792 5.276 -3.024 0.086 RESID 13 (P): ----- -0.026 ----- -2.909 -2.747 ----- RESID 14 (A): -0.092 0.152 -3.469 -4.058 -2.988 0.081 RESID 16 (P): ----- -0.321 ----- -2.440 -3.436 ----- RESID 17 (E): 1.402 -0.717 -1.040 -1.250 -4.597 -0.359 RESID 18 (S): 1.609 -0.402 -1.550 -1.778 -5.355 -0.501 RESID 19 (Q): 1.618 -0.201 -2.303 -2.687 -2.399 -0.317 RESID 20 (E): 0.117 -0.102 -2.737 -2.207 -3.107 0.191 RESID 21 (K): 0.488 -0.230 -2.528 -3.039 -3.381 -0.143 RESID 22 (K): 0.988 -0.228 -3.426 -2.726 -3.046 -0.053 RESID 23 (P): ----- -0.297 ----- -2.485 -3.019 ----- RESID 24 (L): 0.941 -0.271 -2.410 -2.765 -2.834 -0.021 RESID 25 (K): -3.069 ----- -3.343 -4.114 -2.801 -0.182 RESID 28 (C): ----- ----- ----- -14.756 4.923 ----- RESID 29 (A): 3.436 -0.393 -3.237 -1.847 -3.250 0.587 RESID 30 (S): -3.844 -0.318 -1.149 -2.613 -3.838 -0.278 RESID 31 (P): ----- -0.058 ----- -3.062 -2.732 ----- RESID 32 (E): 0.757 0.080 -1.021 -3.033 -2.788 -0.176 RESID 33 (T): -0.405 0.104 -0.082 -3.488 -3.710 -0.362 RESID 34 (K): 4.689 -0.935 -4.366 -2.445 -2.297 0.419 RESID 35 (K): -0.650 -0.126 -2.551 -2.202 -2.485 -0.276 RESID 36 (A): -1.512 -0.037 -1.806 -3.121 -3.128 -0.903 RESID 37 (R): -0.973 -0.514 -3.770 -2.354 -2.899 -0.905 RESID 38 (D): 0.900 -0.159 -2.930 -2.894 -4.529 0.502 RESID 39 (A): -0.372 -0.121 -2.497 -3.020 -3.006 -0.303 RESID 40 (C): -0.920 0.043 -2.963 -4.377 10.479 -0.711 RESID 41 (I): 0.205 -0.683 -2.168 -1.696 -2.580 -0.226 RESID 42 (I): -0.213 0.021 -3.731 -3.525 -2.172 -0.113 RESID 43 (E): 0.129 -0.149 -2.466 -2.337 -2.169 -0.562 RESID 44 (K): -0.229 -0.050 -1.088 -2.340 -2.472 0.351 RESID 45 (G): 0.522 ----- -4.144 -3.496 ----- 0.169 RESID 46 (E): -0.720 -0.518 -2.098 -1.546 -2.496 -0.011 RESID 47 (E): 2.130 -0.259 -2.915 -0.530 -3.889 0.871 RESID 48 (H): 0.666 -0.005 -1.774 -2.632 -1.668 -0.127 RESID 49 (C): -3.887 0.129 -2.254 -5.875 12.816 -0.928 RESID 50 (G): 2.486 ----- -3.395 -1.919 ----- 0.335 RESID 51 (H): ----- ----- -1.746 -2.639 -3.828 ----- RESID 52 (L): 1.083 0.182 -0.970 -3.055 -1.361 -0.872 RESID 53 (I): 4.865 -0.129 -2.223 -2.371 -1.763 0.096 RESID 54 (E): 0.227 0.165 -3.197 -3.780 -3.524 0.337 RESID 55 (A): -0.807 0.084 -1.931 -2.738 -3.359 0.117 RESID 56 (H): 0.646 -0.028 -4.349 -1.034 -1.803 -0.333 RESID 57 (K): -1.618 -0.432 -2.526 -2.177 -2.629 -0.956 RESID 58 (E): -1.845 -0.087 -2.868 -2.711 -3.000 0.215 RESID 59 (S): 0.353 -0.071 ----- -3.036 -3.015 -0.526 RESID 60 (M): -1.279 -0.079 -1.912 -1.854 -3.503 0.000 RESID 61 (R): -0.036 0.170 -0.287 -2.850 -2.646 -0.160 RESID 62 (A): 1.838 -0.055 -2.467 -2.315 -3.256 0.240 RESID 63 (L): 0.347 0.010 -3.043 -2.145 -1.493 -0.109 RESID 64 (G): -1.124 ----- -3.354 -3.305 ----- 0.195 RESID 65 (F): 3.795 -0.407 -2.609 -1.856 -1.884 0.450 RESID 66 (K): 2.910 -0.163 -3.358 -3.731 -4.068 0.060 DATA CS_STAT_INFO N RMS: 1.980 ppm Count: 53 Average Difference: -0.522 +/- 1.928 ppm DATA CS_STAT_INFO HA RMS: 0.329 ppm Count: 60 Average Difference: 0.134 +/- 0.302 ppm DATA CS_STAT_INFO C RMS: 2.701 ppm Count: 53 Average Difference: 2.528 +/- 0.960 ppm DATA CS_STAT_INFO CA RMS: 3.426 ppm Count: 60 Average Difference: 2.737 +/- 2.079 ppm DATA CS_STAT_INFO CB RMS: 3.796 ppm Count: 56 Average Difference: 2.302 +/- 3.046 ppm DATA CS_STAT_INFO HN RMS: 0.417 ppm Count: 53 Average Difference: 0.095 +/- 0.410 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 4 (T): N 117.400 117.400 125.918 -8.518 RESID 4 (T): HA 4.130 4.130 4.187 -0.057 RESID 4 (T): C 170.800 170.800 173.667 -2.867 RESID 4 (T): CA 58.800 58.800 61.749 -2.949 RESID 4 (T): CB 67.000 67.000 66.939 0.061 RESID 4 (T): H 7.980 7.980 8.455 -0.475 RESID 5 (M): N 124.400 124.400 121.964 2.436 RESID 5 (M): C 171.200 171.200 173.994 -2.794 RESID 5 (M): CA 50.400 50.400 54.067 -3.667 RESID 5 (M): CB 29.600 29.600 30.758 -1.158 RESID 5 (M): H 8.250 8.250 7.302 0.948 RESID 6 (P): HA 4.280 4.280 4.232 0.048 RESID 6 (P): CA 60.500 60.500 64.780 -4.280 RESID 6 (P): CB 29.200 29.200 31.439 -2.239 RESID 7 (G): N 109.000 109.000 109.695 -0.695 RESID 7 (G): C 171.200 171.200 174.705 -3.505 RESID 7 (G): CA 42.400 42.400 45.189 -2.789 RESID 7 (G): H 8.360 8.360 8.545 -0.185 RESID 8 (L): N 121.700 121.700 123.416 -1.716 RESID 8 (L): HA 4.260 4.260 4.379 -0.119 RESID 8 (L): C 174.600 174.600 175.874 -1.274 RESID 8 (L): CA 52.300 52.300 54.611 -2.311 RESID 8 (L): CB 39.400 39.400 40.800 -1.400 RESID 8 (L): H 7.920 7.920 7.641 0.280 RESID 9 (V): N 120.900 120.900 119.516 1.384 RESID 9 (V): HA 3.980 3.980 4.371 -0.391 RESID 9 (V): C 172.900 172.900 175.028 -2.128 RESID 9 (V): CA 59.400 59.400 60.305 -0.905 RESID 9 (V): CB 30.000 30.000 33.921 -3.921 RESID 9 (V): H 8.050 8.050 7.527 0.523 RESID 10 (D): N 124.300 124.300 124.387 -0.087 RESID 10 (D): HA 4.470 4.470 4.694 -0.224 RESID 10 (D): C 173.100 173.100 175.718 -2.618 RESID 10 (D): CA 51.500 51.500 54.378 -2.878 RESID 10 (D): CB 38.300 38.300 41.243 -2.943 RESID 10 (D): H 8.300 8.300 8.395 -0.095 RESID 11 (S): N 116.400 116.400 119.597 -3.197 RESID 11 (S): HA 4.290 4.290 4.403 -0.113 RESID 11 (S): C 171.200 171.200 173.898 -2.698 RESID 11 (S): CA 55.500 55.500 58.621 -3.122 RESID 11 (S): CB 60.900 60.900 63.963 -3.063 RESID 11 (S): H 8.130 8.130 8.548 -0.418 RESID 12 (N): N 121.600 121.600 119.268 2.332 RESID 12 (N): HA 4.230 4.230 4.572 -0.342 RESID 12 (N): C 170.000 170.000 173.462 -3.462 RESID 12 (N): CA 56.500 56.500 53.165 3.335 RESID 12 (N): CB 36.000 36.000 37.660 -1.660 RESID 12 (N): H 8.360 8.360 8.490 -0.130 RESID 13 (P): HA 4.290 4.290 4.561 -0.271 RESID 13 (P): CA 60.300 60.300 62.944 -2.644 RESID 13 (P): CB 29.200 29.200 32.483 -3.284 RESID 14 (A): N 125.700 125.700 125.294 0.406 RESID 14 (A): HA 4.410 4.410 4.408 0.002 RESID 14 (A): C 172.200 172.200 176.115 -3.915 RESID 14 (A): CA 47.500 47.500 50.875 -3.375 RESID 14 (A): CB 15.100 15.100 17.957 -2.857 RESID 14 (A): H 8.260 8.260 8.179 0.081 RESID 16 (P): HA 4.280 4.280 4.607 -0.327 RESID 16 (P): CA 60.500 60.500 63.029 -2.529 RESID 16 (P): CB 29.200 29.200 32.567 -3.367 RESID 17 (E): N 120.600 120.600 121.332 -0.732 RESID 17 (E): HA 4.120 4.120 4.324 -0.204 RESID 17 (E): C 173.900 173.900 176.312 -2.412 RESID 17 (E): CA 54.100 54.100 56.922 -2.822 RESID 17 (E): CB 27.100 27.100 29.948 -2.848 RESID 17 (E): H 8.550 8.550 8.666 -0.116 RESID 18 (S): N 116.400 116.400 114.919 1.481 RESID 18 (S): HA 4.310 4.310 4.371 -0.061 RESID 18 (S): C 171.900 171.900 174.461 -2.561 RESID 18 (S): CA 55.600 55.600 58.240 -2.640 RESID 18 (S): CB 60.800 60.800 63.807 -3.007 RESID 18 (S): H 8.240 8.240 7.749 0.491 RESID 19 (Q): N 122.300 122.300 122.365 -0.065 RESID 19 (Q): HA 4.200 4.200 4.163 0.037 RESID 19 (Q): C 173.100 173.100 175.759 -2.659 RESID 19 (Q): CA 53.000 53.000 56.116 -3.116 RESID 19 (Q): CB 26.500 26.500 28.395 -1.895 RESID 19 (Q): H 8.310 8.310 8.413 -0.103 RESID 20 (E): N 121.600 121.600 119.045 2.555 RESID 20 (E): HA 4.290 4.290 4.131 0.159 RESID 20 (E): C 173.500 173.500 176.330 -2.830 RESID 20 (E): CA 53.900 53.900 57.287 -3.387 RESID 20 (E): CB 27.400 27.400 29.992 -2.592 RESID 20 (E): H 8.240 8.240 8.586 -0.346 RESID 21 (K): N 122.900 122.900 118.636 4.264 RESID 21 (K): HA 4.180 4.180 4.345 -0.165 RESID 21 (K): C 173.400 173.400 174.745 -1.345 RESID 21 (K): CA 53.300 53.300 55.526 -2.226 RESID 21 (K): CB 29.800 29.800 34.098 -4.298 RESID 21 (K): H 8.260 8.260 7.545 0.715 RESID 22 (K): N 124.000 124.000 124.638 -0.638 RESID 22 (K): HA 4.450 4.450 4.543 -0.093 RESID 22 (K): C 171.500 171.500 175.450 -3.950 RESID 22 (K): CA 51.200 51.200 54.067 -2.867 RESID 22 (K): CB 29.500 29.500 32.513 -3.013 RESID 22 (K): H 8.220 8.220 8.510 -0.290 RESID 23 (P): HA 4.290 4.290 4.601 -0.311 RESID 23 (P): CA 60.100 60.100 62.086 -1.986 RESID 23 (P): CB 29.200 29.200 32.908 -3.708 RESID 24 (L): N 122.700 122.700 121.992 0.708 RESID 24 (L): HA 4.160 4.160 4.266 -0.106 RESID 24 (L): C 174.400 174.400 176.761 -2.361 RESID 24 (L): CA 52.400 52.400 55.228 -2.828 RESID 24 (L): CB 39.600 39.600 42.966 -3.366 RESID 24 (L): H 8.270 8.270 8.447 -0.177 RESID 25 (K): N 123.400 123.400 125.570 -2.170 RESID 25 (K): C 171.600 171.600 174.632 -3.032 RESID 25 (K): CA 50.900 50.900 54.725 -3.825 RESID 25 (K): CB 29.800 29.800 32.124 -2.324 RESID 25 (K): H 8.180 8.180 8.489 -0.309 RESID 28 (C): CA 46.000 46.000 58.860 -12.860 RESID 28 (C): CB 31.000 31.000 28.964 2.036 RESID 29 (A): N 123.800 123.800 122.671 1.129 RESID 29 (A): HA 4.150 4.150 4.568 -0.418 RESID 29 (A): C 173.200 173.200 175.384 -2.184 RESID 29 (A): CA 49.700 49.700 51.854 -2.154 RESID 29 (A): CB 17.600 17.600 21.091 -3.491 RESID 29 (A): H 8.050 8.050 7.507 0.543 RESID 30 (S): N 112.800 112.800 114.702 -1.902 RESID 30 (S): HA 4.580 4.580 5.036 -0.456 RESID 30 (S): C 173.300 173.300 173.629 -0.329 RESID 30 (S): CA 52.600 52.600 54.462 -1.862 RESID 30 (S): CB 59.400 59.400 63.196 -3.796 RESID 30 (S): H 8.270 8.270 8.895 -0.625 RESID 31 (P): HA 4.160 4.160 4.324 -0.164 RESID 31 (P): CA 61.800 61.800 64.815 -3.015 RESID 31 (P): CB 29.300 29.300 31.806 -2.506 RESID 32 (E): N 119.100 119.100 117.711 1.389 RESID 32 (E): HA 4.060 4.060 4.082 -0.022 RESID 32 (E): C 177.300 177.300 178.514 -1.214 RESID 32 (E): CA 56.900 56.900 59.759 -2.859 RESID 32 (E): CB 26.000 26.000 28.498 -2.498 RESID 32 (E): H 8.720 8.720 9.007 -0.287 RESID 33 (T): N 110.800 110.800 113.269 -2.469 RESID 33 (T): HA 4.040 4.040 4.053 -0.013 RESID 33 (T): C 176.000 176.000 176.496 -0.496 RESID 33 (T): CA 61.700 61.700 65.822 -4.122 RESID 33 (T): CB 64.100 64.100 68.656 -4.556 RESID 33 (T): H 7.620 7.620 7.954 -0.334 RESID 34 (K): N 127.100 127.100 122.450 4.650 RESID 34 (K): HA 2.920 2.920 3.900 -0.980 RESID 34 (K): C 174.300 174.300 178.281 -3.981 RESID 34 (K): CA 57.300 57.300 59.767 -2.467 RESID 34 (K): CB 30.000 30.000 32.282 -2.282 RESID 34 (K): H 7.740 7.740 7.633 0.107 RESID 35 (K): N 118.500 118.500 118.944 -0.444 RESID 35 (K): HA 3.890 3.890 4.069 -0.179 RESID 35 (K): C 176.500 176.500 179.011 -2.511 RESID 35 (K): CA 56.700 56.700 59.138 -2.438 RESID 35 (K): CB 29.500 29.500 31.953 -2.453 RESID 35 (K): H 7.880 7.880 8.328 -0.448 RESID 36 (A): N 120.100 120.100 121.949 -1.849 RESID 36 (A): HA 4.040 4.040 4.101 -0.061 RESID 36 (A): C 177.600 177.600 179.531 -1.931 RESID 36 (A): CA 52.000 52.000 55.136 -3.136 RESID 36 (A): CB 15.400 15.400 18.320 -2.920 RESID 36 (A): H 7.490 7.490 8.174 -0.684 RESID 37 (R): N 118.500 118.500 119.097 -0.597 RESID 37 (R): HA 3.620 3.620 3.882 -0.262 RESID 37 (R): C 174.100 174.100 177.910 -3.810 RESID 37 (R): CA 56.600 56.600 59.758 -3.158 RESID 37 (R): CB 27.100 27.100 30.046 -2.946 RESID 37 (R): H 7.630 7.630 8.367 -0.737 RESID 38 (D): N 120.200 120.200 119.457 0.743 RESID 38 (D): HA 4.270 4.270 4.350 -0.080 RESID 38 (D): C 175.500 175.500 178.616 -3.116 RESID 38 (D): CA 54.700 54.700 57.209 -2.509 RESID 38 (D): CB 36.200 36.200 40.209 -4.009 RESID 38 (D): H 8.680 8.680 8.407 0.273 RESID 39 (A): N 121.100 121.100 122.064 -0.964 RESID 39 (A): HA 4.010 4.010 4.137 -0.127 RESID 39 (A): C 176.800 176.800 179.672 -2.872 RESID 39 (A): CA 52.100 52.100 55.059 -2.959 RESID 39 (A): CB 15.200 15.200 18.314 -3.114 RESID 39 (A): H 8.040 8.040 8.057 -0.017 RESID 40 (C): N 117.600 117.600 118.547 -0.947 RESID 40 (C): HA 4.180 4.180 4.157 0.023 RESID 40 (C): C 173.800 173.800 176.785 -2.985 RESID 40 (C): CA 57.900 57.900 62.728 -4.828 RESID 40 (C): CB 36.400 36.400 26.043 10.357 RESID 40 (C): H 7.340 7.340 8.165 -0.825 RESID 41 (I): N 121.500 121.500 121.118 0.382 RESID 41 (I): HA 3.050 3.050 3.822 -0.772 RESID 41 (I): C 176.100 176.100 178.384 -2.284 RESID 41 (I): CA 63.400 63.400 64.888 -1.488 RESID 41 (I): CB 35.300 35.300 37.782 -2.482 RESID 41 (I): H 8.230 8.230 8.581 -0.351 RESID 42 (I): N 119.200 119.200 119.917 -0.717 RESID 42 (I): HA 3.690 3.690 3.691 -0.001 RESID 42 (I): C 174.200 174.200 177.612 -3.412 RESID 42 (I): CA 61.300 61.300 64.755 -3.455 RESID 42 (I): CB 35.800 35.800 37.961 -2.161 RESID 42 (I): H 7.770 7.770 7.983 -0.213 RESID 43 (E): N 118.700 118.700 118.761 -0.061 RESID 43 (E): HA 4.050 4.050 4.226 -0.176 RESID 43 (E): C 175.300 175.300 177.916 -2.616 RESID 43 (E): CA 56.300 56.300 58.590 -2.290 RESID 43 (E): CB 28.200 28.200 30.504 -2.304 RESID 43 (E): H 7.600 7.600 8.041 -0.441 RESID 44 (K): N 114.600 114.600 115.864 -1.264 RESID 44 (K): HA 4.450 4.450 4.520 -0.070 RESID 44 (K): C 174.500 174.500 176.218 -1.718 RESID 44 (K): CA 53.800 53.800 56.477 -2.677 RESID 44 (K): CB 32.700 32.700 34.920 -2.220 RESID 44 (K): H 8.860 8.860 8.465 0.395 RESID 45 (G): N 108.700 108.700 108.321 0.379 RESID 45 (G): C 171.000 171.000 174.959 -3.959 RESID 45 (G): CA 41.300 41.300 44.669 -3.369 RESID 45 (G): H 7.690 7.690 7.810 -0.120 RESID 46 (E): N 120.800 120.800 121.765 -0.965 RESID 46 (E): HA 3.440 3.440 3.906 -0.466 RESID 46 (E): C 175.800 175.800 178.120 -2.320 RESID 46 (E): CA 58.300 58.300 59.459 -1.159 RESID 46 (E): CB 27.100 27.100 29.593 -2.493 RESID 46 (E): H 8.900 8.900 8.923 -0.023 RESID 47 (E): N 118.700 118.700 116.490 2.210 RESID 47 (E): HA 3.940 3.940 4.142 -0.202 RESID 47 (E): C 174.300 174.300 176.909 -2.609 RESID 47 (E): CA 55.900 55.900 57.116 -1.216 RESID 47 (E): CB 25.500 25.500 28.558 -3.058 RESID 47 (E): H 9.530 9.530 8.697 0.833 RESID 48 (H): N 117.500 117.500 116.499 1.001 RESID 48 (H): HA 4.870 4.870 4.884 -0.014 RESID 48 (H): C 173.300 173.300 174.531 -1.231 RESID 48 (H): CA 53.100 53.100 56.123 -3.023 RESID 48 (H): CB 28.900 28.900 31.297 -2.397 RESID 48 (H): H 7.500 7.500 7.646 -0.146 RESID 49 (C): N 116.100 116.100 118.989 -2.889 RESID 49 (C): HA 5.050 5.050 4.993 0.057 RESID 49 (C): C 173.700 173.700 175.911 -2.211 RESID 49 (C): CA 51.700 51.700 57.940 -6.240 RESID 49 (C): CB 39.500 39.500 26.336 13.164 RESID 49 (C): H 7.460 7.460 7.831 -0.371 RESID 50 (G): N 112.900 112.900 109.378 3.522 RESID 50 (G): C 172.500 172.500 175.482 -2.982 RESID 50 (G): CA 45.300 45.300 47.637 -2.337 RESID 50 (G): H 9.150 9.150 8.629 0.521 RESID 51 (H): C 175.400 175.400 176.683 -1.283 RESID 51 (H): CA 56.400 56.400 58.761 -2.361 RESID 51 (H): CB 26.000 26.000 30.043 -4.043 RESID 52 (L): N 122.000 122.000 121.205 0.795 RESID 52 (L): HA 4.110 4.110 4.148 -0.038 RESID 52 (L): C 177.700 177.700 178.651 -0.951 RESID 52 (L): CA 53.800 53.800 57.348 -3.548 RESID 52 (L): CB 39.500 39.500 41.301 -1.801 RESID 52 (L): H 6.810 6.810 8.127 -1.317 RESID 53 (I): N 124.200 124.200 119.975 4.225 RESID 53 (I): HA 3.430 3.430 3.697 -0.267 RESID 53 (I): C 176.100 176.100 178.625 -2.525 RESID 53 (I): CA 63.200 63.200 65.958 -2.758 RESID 53 (I): CB 35.900 35.900 37.921 -2.021 RESID 53 (I): H 8.170 8.170 8.524 -0.354 RESID 54 (E): N 120.600 120.600 119.925 0.675 RESID 54 (E): HA 4.030 4.030 3.936 0.094 RESID 54 (E): C 175.400 175.400 178.665 -3.265 RESID 54 (E): CA 56.100 56.100 59.744 -3.644 RESID 54 (E): CB 26.000 26.000 29.543 -3.543 RESID 54 (E): H 8.380 8.380 8.168 0.212 RESID 55 (A): N 120.800 120.800 122.405 -1.605 RESID 55 (A): HA 4.120 4.120 3.952 0.168 RESID 55 (A): C 177.900 177.900 179.137 -1.237 RESID 55 (A): CA 52.200 52.200 55.328 -3.128 RESID 55 (A): CB 15.100 15.100 18.162 -3.062 RESID 55 (A): H 7.880 7.880 7.985 -0.105 RESID 56 (H): N 117.400 117.400 118.468 -1.068 RESID 56 (H): HA 4.300 4.300 4.276 0.024 RESID 56 (H): C 173.500 173.500 177.369 -3.869 RESID 56 (H): CA 57.000 57.000 59.711 -2.711 RESID 56 (H): CB 28.300 28.300 29.880 -1.580 RESID 56 (H): H 7.640 7.640 8.538 -0.898 RESID 57 (K): N 119.200 119.200 119.099 0.101 RESID 57 (K): HA 3.600 3.600 3.735 -0.135 RESID 57 (K): C 176.200 176.200 178.754 -2.554 RESID 57 (K): CA 57.600 57.600 59.428 -1.828 RESID 57 (K): CB 29.500 29.500 31.944 -2.444 RESID 57 (K): H 7.620 7.620 8.161 -0.541 RESID 58 (E): N 118.400 118.400 120.551 -2.151 RESID 58 (E): HA 3.970 3.970 4.047 -0.077 RESID 58 (E): C 176.200 176.200 178.932 -2.732 RESID 58 (E): CA 56.200 56.200 58.871 -2.671 RESID 58 (E): CB 26.300 26.300 29.288 -2.988 RESID 58 (E): H 8.490 8.490 8.290 0.200 RESID 59 (S): N 116.100 116.100 115.423 0.677 RESID 59 (S): HA 4.150 4.150 4.172 -0.022 RESID 59 (S): CA 58.400 58.400 61.353 -2.953 RESID 59 (S): CB 60.300 60.300 63.203 -2.903 RESID 59 (S): H 7.790 7.790 8.290 -0.500 RESID 60 (M): N 117.500 117.500 119.224 -1.724 RESID 60 (M): HA 4.170 4.170 4.156 0.014 RESID 60 (M): C 176.400 176.400 178.321 -1.921 RESID 60 (M): CA 54.400 54.400 56.829 -2.429 RESID 60 (M): CB 29.100 29.100 32.561 -3.461 RESID 60 (M): H 7.880 7.880 8.058 -0.178 RESID 61 (R): N 121.300 121.300 120.347 0.953 RESID 61 (R): HA 4.170 4.170 3.932 0.238 RESID 61 (R): C 177.500 177.500 177.681 -0.181 RESID 61 (R): CA 56.100 56.100 59.059 -2.959 RESID 61 (R): CB 27.500 27.500 30.205 -2.705 RESID 61 (R): H 8.290 8.290 8.156 0.134 RESID 62 (A): N 123.200 123.200 120.426 2.774 RESID 62 (A): HA 4.070 4.070 4.137 -0.067 RESID 62 (A): C 176.400 176.400 178.392 -1.992 RESID 62 (A): CA 51.500 51.500 53.724 -2.224 RESID 62 (A): CB 15.100 15.100 18.429 -3.329 RESID 62 (A): H 7.950 7.950 7.626 0.324 RESID 63 (L): N 117.500 117.500 116.265 1.235 RESID 63 (L): HA 4.200 4.200 4.050 0.150 RESID 63 (L): C 174.400 174.400 177.742 -3.342 RESID 63 (L): CA 52.900 52.900 54.280 -1.380 RESID 63 (L): CB 39.800 39.800 41.364 -1.564 RESID 63 (L): H 7.450 7.450 7.432 0.018 RESID 64 (G): N 106.300 106.300 106.234 0.066 RESID 64 (G): C 171.400 171.400 175.370 -3.970 RESID 64 (G): CA 42.100 42.100 45.908 -3.808 RESID 64 (G): H 7.780 7.780 7.569 0.211 RESID 65 (F): N 119.800 119.800 116.888 2.912 RESID 65 (F): HA 4.470 4.470 4.855 -0.385 RESID 65 (F): C 172.300 172.300 175.717 -3.417 RESID 65 (F): CA 54.900 54.900 55.971 -1.071 RESID 65 (F): CB 36.900 36.900 38.400 -1.500 RESID 65 (F): H 7.840 7.840 7.584 0.256 RESID 66 (K): N 124.000 124.000 121.097 2.903 RESID 66 (K): HA 4.260 4.260 4.462 -0.202 RESID 66 (K): C 172.200 172.200 175.692 -3.492 RESID 66 (K): CA 53.200 53.200 57.020 -3.820 RESID 66 (K): CB 29.300 29.300 33.401 -4.101 RESID 66 (K): H 8.370 8.370 8.288 0.082 N HA C CA CB H RESID 5 (M): 2.436 ----- -2.794 -3.667 -1.158 0.948 RESID 6 (P): ----- 0.048 ----- -4.280 -2.239 ----- RESID 7 (G): -0.695 ----- -3.505 -2.789 ----- -0.185 RESID 8 (L): -1.716 -0.119 -1.274 -2.311 -1.400 0.280 RESID 9 (V): 1.384 -0.391 -2.128 -0.905 -3.921 0.523 RESID 10 (D): -0.087 -0.224 -2.618 -2.878 -2.943 -0.095 RESID 11 (S): -3.197 -0.113 -2.698 -3.122 -3.063 -0.418 RESID 12 (N): 2.332 -0.342 -3.462 3.335 -1.660 -0.130 RESID 13 (P): ----- -0.271 ----- -2.644 -3.284 ----- RESID 14 (A): 0.406 0.002 -3.915 -3.375 -2.857 0.081 RESID 16 (P): ----- -0.327 ----- -2.529 -3.367 ----- RESID 17 (E): -0.732 -0.204 -2.412 -2.822 -2.848 -0.116 RESID 18 (S): 1.481 -0.061 -2.561 -2.640 -3.007 0.491 RESID 19 (Q): -0.065 0.037 -2.659 -3.116 -1.895 -0.103 RESID 20 (E): 2.555 0.159 -2.830 -3.387 -2.592 -0.346 RESID 21 (K): 4.264 -0.165 -1.345 -2.226 -4.298 0.715 RESID 22 (K): -0.638 -0.093 -3.950 -2.867 -3.013 -0.290 RESID 23 (P): ----- -0.311 ----- -1.986 -3.708 ----- RESID 24 (L): 0.708 -0.106 -2.361 -2.828 -3.366 -0.177 RESID 25 (K): -2.170 ----- -3.032 -3.825 -2.324 -0.309 RESID 28 (C): ----- ----- ----- -12.860 2.036 ----- RESID 29 (A): 1.129 -0.418 -2.184 -2.154 -3.491 0.543 RESID 30 (S): -1.902 -0.456 -0.329 -1.862 -3.796 -0.625 RESID 31 (P): ----- -0.164 ----- -3.015 -2.506 ----- RESID 32 (E): 1.389 -0.022 -1.214 -2.859 -2.498 -0.287 RESID 33 (T): -2.469 -0.013 -0.496 -4.122 -4.556 -0.334 RESID 34 (K): 4.650 -0.980 -3.981 -2.467 -2.282 0.107 RESID 35 (K): -0.444 -0.179 -2.511 -2.438 -2.453 -0.448 RESID 36 (A): -1.849 -0.061 -1.931 -3.136 -2.920 -0.684 RESID 37 (R): -0.597 -0.262 -3.810 -3.158 -2.946 -0.737 RESID 38 (D): 0.743 -0.080 -3.116 -2.509 -4.009 0.273 RESID 39 (A): -0.964 -0.127 -2.872 -2.959 -3.114 -0.017 RESID 40 (C): -0.947 0.023 -2.985 -4.828 10.357 -0.825 RESID 41 (I): 0.382 -0.772 -2.284 -1.488 -2.482 -0.351 RESID 42 (I): -0.717 -0.001 -3.412 -3.455 -2.161 -0.213 RESID 43 (E): -0.061 -0.176 -2.616 -2.290 -2.304 -0.441 RESID 44 (K): -1.264 -0.070 -1.718 -2.677 -2.220 0.395 RESID 45 (G): 0.379 ----- -3.959 -3.369 ----- -0.120 RESID 46 (E): -0.965 -0.466 -2.320 -1.159 -2.493 -0.023 RESID 47 (E): 2.210 -0.202 -2.609 -1.216 -3.058 0.833 RESID 48 (H): 1.001 -0.014 -1.231 -3.023 -2.397 -0.146 RESID 49 (C): -2.889 0.057 -2.211 -6.240 13.164 -0.371 RESID 50 (G): 3.522 ----- -2.982 -2.337 ----- 0.521 RESID 51 (H): ----- ----- -1.283 -2.361 -4.043 ----- RESID 52 (L): 0.795 -0.038 -0.951 -3.548 -1.801 -1.317 RESID 53 (I): 4.225 -0.267 -2.525 -2.758 -2.021 -0.354 RESID 54 (E): 0.675 0.094 -3.265 -3.644 -3.543 0.212 RESID 55 (A): -1.605 0.168 -1.237 -3.128 -3.062 -0.105 RESID 56 (H): -1.068 0.024 -3.869 -2.711 -1.580 -0.898 RESID 57 (K): 0.101 -0.135 -2.554 -1.828 -2.444 -0.541 RESID 58 (E): -2.151 -0.077 -2.732 -2.671 -2.988 0.200 RESID 59 (S): 0.677 -0.022 ----- -2.953 -2.903 -0.500 RESID 60 (M): -1.724 0.014 -1.921 -2.429 -3.461 -0.178 RESID 61 (R): 0.953 0.238 -0.181 -2.959 -2.705 0.134 RESID 62 (A): 2.774 -0.067 -1.992 -2.224 -3.329 0.324 RESID 63 (L): 1.235 0.150 -3.342 -1.380 -1.564 0.018 RESID 64 (G): 0.066 ----- -3.970 -3.808 ----- 0.211 RESID 65 (F): 2.912 -0.385 -3.417 -1.071 -1.500 0.256 RESID 66 (K): 2.903 -0.202 -3.492 -3.820 -4.101 0.082 DATA CS_STAT_INFO N RMS: 2.221 ppm Count: 53 Average Difference: -0.167 +/- 2.236 ppm DATA CS_STAT_INFO HA RMS: 0.273 ppm Count: 60 Average Difference: 0.092 +/- 0.259 ppm DATA CS_STAT_INFO C RMS: 2.705 ppm Count: 53 Average Difference: 2.527 +/- 0.975 ppm DATA CS_STAT_INFO CA RMS: 3.375 ppm Count: 60 Average Difference: 2.879 +/- 1.777 ppm DATA CS_STAT_INFO CB RMS: 3.597 ppm Count: 56 Average Difference: 2.144 +/- 2.915 ppm DATA CS_STAT_INFO HN RMS: 0.454 ppm Count: 53 Average Difference: 0.095 +/- 0.448 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 4 (T): N 117.400 117.400 121.057 -3.657 RESID 4 (T): HA 4.130 4.130 4.543 -0.413 RESID 4 (T): C 170.800 170.800 173.982 -3.182 RESID 4 (T): CA 58.800 58.800 62.243 -3.443 RESID 4 (T): CB 67.000 67.000 70.113 -3.113 RESID 4 (T): H 7.980 7.980 8.448 -0.468 RESID 5 (M): N 124.400 124.400 124.170 0.230 RESID 5 (M): C 171.200 171.200 174.230 -3.030 RESID 5 (M): CA 50.400 50.400 52.851 -2.451 RESID 5 (M): CB 29.600 29.600 32.707 -3.107 RESID 5 (M): H 8.250 8.250 8.376 -0.126 RESID 6 (P): HA 4.280 4.280 4.680 -0.400 RESID 6 (P): CA 60.500 60.500 63.280 -2.780 RESID 6 (P): CB 29.200 29.200 32.194 -2.994 RESID 7 (G): N 109.000 109.000 104.940 4.060 RESID 7 (G): C 171.200 171.200 173.924 -2.724 RESID 7 (G): CA 42.400 42.400 44.523 -2.123 RESID 7 (G): H 8.360 8.360 8.150 0.210 RESID 8 (L): N 121.700 121.700 123.116 -1.416 RESID 8 (L): HA 4.260 4.260 4.524 -0.264 RESID 8 (L): C 174.600 174.600 176.689 -2.089 RESID 8 (L): CA 52.300 52.300 53.449 -1.149 RESID 8 (L): CB 39.400 39.400 39.666 -0.266 RESID 8 (L): H 7.920 7.920 7.989 -0.069 RESID 9 (V): N 120.900 120.900 126.104 -5.204 RESID 9 (V): HA 3.980 3.980 3.889 0.091 RESID 9 (V): C 172.900 172.900 175.773 -2.873 RESID 9 (V): CA 59.400 59.400 62.376 -2.976 RESID 9 (V): CB 30.000 30.000 30.354 -0.354 RESID 9 (V): H 8.050 8.050 8.029 0.021 RESID 10 (D): N 124.300 124.300 126.615 -2.315 RESID 10 (D): HA 4.470 4.470 4.562 -0.092 RESID 10 (D): C 173.100 173.100 175.787 -2.687 RESID 10 (D): CA 51.500 51.500 54.230 -2.729 RESID 10 (D): CB 38.300 38.300 40.736 -2.436 RESID 10 (D): H 8.300 8.300 8.080 0.220 RESID 11 (S): N 116.400 116.400 119.369 -2.969 RESID 11 (S): HA 4.290 4.290 4.540 -0.250 RESID 11 (S): C 171.200 171.200 174.786 -3.586 RESID 11 (S): CA 55.500 55.500 57.663 -2.163 RESID 11 (S): CB 60.900 60.900 64.170 -3.270 RESID 11 (S): H 8.130 8.130 8.485 -0.355 RESID 12 (N): N 121.600 121.600 119.050 2.550 RESID 12 (N): HA 4.230 4.230 4.886 -0.656 RESID 12 (N): C 170.000 170.000 173.537 -3.537 RESID 12 (N): CA 56.500 56.500 51.642 4.858 RESID 12 (N): CB 36.000 36.000 37.409 -1.409 RESID 12 (N): H 8.360 8.360 8.648 -0.288 RESID 13 (P): HA 4.290 4.290 4.459 -0.169 RESID 13 (P): CA 60.300 60.300 62.278 -1.978 RESID 13 (P): CB 29.200 29.200 32.071 -2.871 RESID 14 (A): N 125.700 125.700 123.532 2.168 RESID 14 (A): HA 4.410 4.410 4.275 0.135 RESID 14 (A): C 172.200 172.200 176.699 -4.499 RESID 14 (A): CA 47.500 47.500 51.195 -3.695 RESID 14 (A): CB 15.100 15.100 18.462 -3.362 RESID 14 (A): H 8.260 8.260 8.240 0.020 RESID 16 (P): HA 4.280 4.280 4.607 -0.327 RESID 16 (P): CA 60.500 60.500 63.091 -2.591 RESID 16 (P): CB 29.200 29.200 32.570 -3.370 RESID 17 (E): N 120.600 120.600 120.701 -0.101 RESID 17 (E): HA 4.120 4.120 4.529 -0.409 RESID 17 (E): C 173.900 173.900 174.910 -1.010 RESID 17 (E): CA 54.100 54.100 55.578 -1.478 RESID 17 (E): CB 27.100 27.100 31.739 -4.639 RESID 17 (E): H 8.550 8.550 8.421 0.129 RESID 18 (S): N 116.400 116.400 116.293 0.107 RESID 18 (S): HA 4.310 4.310 4.644 -0.334 RESID 18 (S): C 171.900 171.900 174.657 -2.757 RESID 18 (S): CA 55.600 55.600 57.810 -2.210 RESID 18 (S): CB 60.800 60.800 64.910 -4.110 RESID 18 (S): H 8.240 8.240 8.164 0.076 RESID 19 (Q): N 122.300 122.300 119.587 2.713 RESID 19 (Q): HA 4.200 4.200 4.349 -0.149 RESID 19 (Q): C 173.100 173.100 175.839 -2.739 RESID 19 (Q): CA 53.000 53.000 56.772 -3.772 RESID 19 (Q): CB 26.500 26.500 29.169 -2.669 RESID 19 (Q): H 8.310 8.310 8.566 -0.256 RESID 20 (E): N 121.600 121.600 118.664 2.936 RESID 20 (E): HA 4.290 4.290 4.517 -0.227 RESID 20 (E): C 173.500 173.500 174.943 -1.443 RESID 20 (E): CA 53.900 53.900 54.571 -0.670 RESID 20 (E): CB 27.400 27.400 31.290 -3.889 RESID 20 (E): H 8.240 8.240 7.791 0.449 RESID 21 (K): N 122.900 122.900 122.874 0.026 RESID 21 (K): HA 4.180 4.180 4.107 0.073 RESID 21 (K): C 173.400 173.400 176.475 -3.075 RESID 21 (K): CA 53.300 53.300 57.490 -4.190 RESID 21 (K): CB 29.800 29.800 32.601 -2.801 RESID 21 (K): H 8.260 8.260 8.671 -0.411 RESID 22 (K): N 124.000 124.000 128.704 -4.704 RESID 22 (K): HA 4.450 4.450 4.630 -0.180 RESID 22 (K): C 171.500 171.500 174.892 -3.392 RESID 22 (K): CA 51.200 51.200 53.353 -2.153 RESID 22 (K): CB 29.500 29.500 33.453 -3.953 RESID 22 (K): H 8.220 8.220 8.493 -0.273 RESID 23 (P): HA 4.290 4.290 4.343 -0.053 RESID 23 (P): CA 60.100 60.100 62.503 -2.403 RESID 23 (P): CB 29.200 29.200 32.267 -3.067 RESID 24 (L): N 122.700 122.700 123.984 -1.284 RESID 24 (L): HA 4.160 4.160 4.395 -0.235 RESID 24 (L): C 174.400 174.400 176.691 -2.291 RESID 24 (L): CA 52.400 52.400 55.166 -2.766 RESID 24 (L): CB 39.600 39.600 43.061 -3.461 RESID 24 (L): H 8.270 8.270 8.222 0.048 RESID 25 (K): N 123.400 123.400 124.448 -1.048 RESID 25 (K): C 171.600 171.600 174.596 -2.996 RESID 25 (K): CA 50.900 50.900 53.690 -2.790 RESID 25 (K): CB 29.800 29.800 33.016 -3.216 RESID 25 (K): H 8.180 8.180 8.242 -0.062 RESID 28 (C): CA 46.000 46.000 59.728 -13.728 RESID 28 (C): CB 31.000 31.000 26.614 4.386 RESID 29 (A): N 123.800 123.800 121.144 2.656 RESID 29 (A): HA 4.150 4.150 4.613 -0.463 RESID 29 (A): C 173.200 173.200 176.605 -3.405 RESID 29 (A): CA 49.700 49.700 51.611 -1.911 RESID 29 (A): CB 17.600 17.600 21.076 -3.477 RESID 29 (A): H 8.050 8.050 7.695 0.355 RESID 30 (S): N 112.800 112.800 115.497 -2.697 RESID 30 (S): HA 4.580 4.580 5.350 -0.770 RESID 30 (S): C 173.300 173.300 173.793 -0.493 RESID 30 (S): CA 52.600 52.600 55.784 -3.184 RESID 30 (S): CB 59.400 59.400 62.960 -3.560 RESID 30 (S): H 8.270 8.270 8.710 -0.440 RESID 31 (P): HA 4.160 4.160 4.210 -0.050 RESID 31 (P): CA 61.800 61.800 64.948 -3.148 RESID 31 (P): CB 29.300 29.300 32.008 -2.708 RESID 32 (E): N 119.100 119.100 118.577 0.523 RESID 32 (E): HA 4.060 4.060 3.984 0.076 RESID 32 (E): C 177.300 177.300 178.759 -1.459 RESID 32 (E): CA 56.900 56.900 60.623 -3.723 RESID 32 (E): CB 26.000 26.000 28.565 -2.565 RESID 32 (E): H 8.720 8.720 8.832 -0.113 RESID 33 (T): N 110.800 110.800 111.727 -0.927 RESID 33 (T): HA 4.040 4.040 4.136 -0.096 RESID 33 (T): C 176.000 176.000 176.435 -0.435 RESID 33 (T): CA 61.700 61.700 65.477 -3.777 RESID 33 (T): CB 64.100 64.100 68.774 -4.674 RESID 33 (T): H 7.620 7.620 8.008 -0.388 RESID 34 (K): N 127.100 127.100 123.094 4.006 RESID 34 (K): HA 2.920 2.920 4.060 -1.140 RESID 34 (K): C 174.300 174.300 178.396 -4.096 RESID 34 (K): CA 57.300 57.300 59.135 -1.835 RESID 34 (K): CB 30.000 30.000 31.774 -1.774 RESID 34 (K): H 7.740 7.740 7.315 0.425 RESID 35 (K): N 118.500 118.500 119.851 -1.351 RESID 35 (K): HA 3.890 3.890 4.036 -0.146 RESID 35 (K): C 176.500 176.500 179.111 -2.611 RESID 35 (K): CA 56.700 56.700 59.010 -2.309 RESID 35 (K): CB 29.500 29.500 31.858 -2.358 RESID 35 (K): H 7.880 7.880 8.428 -0.548 RESID 36 (A): N 120.100 120.100 121.891 -1.791 RESID 36 (A): HA 4.040 4.040 4.203 -0.163 RESID 36 (A): C 177.600 177.600 179.737 -2.137 RESID 36 (A): CA 52.000 52.000 54.771 -2.771 RESID 36 (A): CB 15.400 15.400 18.359 -2.959 RESID 36 (A): H 7.490 7.490 8.231 -0.741 RESID 37 (R): N 118.500 118.500 119.732 -1.232 RESID 37 (R): HA 3.620 3.620 3.945 -0.325 RESID 37 (R): C 174.100 174.100 178.501 -4.401 RESID 37 (R): CA 56.600 56.600 60.438 -3.837 RESID 37 (R): CB 27.100 27.100 30.082 -2.982 RESID 37 (R): H 7.630 7.630 8.140 -0.510 RESID 38 (D): N 120.200 120.200 119.433 0.767 RESID 38 (D): HA 4.270 4.270 4.371 -0.101 RESID 38 (D): C 175.500 175.500 178.554 -3.054 RESID 38 (D): CA 54.700 54.700 57.283 -2.583 RESID 38 (D): CB 36.200 36.200 40.158 -3.958 RESID 38 (D): H 8.680 8.680 8.323 0.357 RESID 39 (A): N 121.100 121.100 122.139 -1.039 RESID 39 (A): HA 4.010 4.010 4.078 -0.068 RESID 39 (A): C 176.800 176.800 179.589 -2.789 RESID 39 (A): CA 52.100 52.100 55.376 -3.276 RESID 39 (A): CB 15.200 15.200 18.255 -3.055 RESID 39 (A): H 8.040 8.040 8.088 -0.048 RESID 40 (C): N 117.600 117.600 117.996 -0.396 RESID 40 (C): HA 4.180 4.180 4.197 -0.017 RESID 40 (C): C 173.800 173.800 176.949 -3.149 RESID 40 (C): CA 57.900 57.900 62.822 -4.922 RESID 40 (C): CB 36.400 36.400 26.117 10.283 RESID 40 (C): H 7.340 7.340 8.046 -0.706 RESID 41 (I): N 121.500 121.500 121.029 0.471 RESID 41 (I): HA 3.050 3.050 3.774 -0.724 RESID 41 (I): C 176.100 176.100 178.318 -2.218 RESID 41 (I): CA 63.400 63.400 65.117 -1.717 RESID 41 (I): CB 35.300 35.300 38.006 -2.706 RESID 41 (I): H 8.230 8.230 8.587 -0.357 RESID 42 (I): N 119.200 119.200 119.805 -0.605 RESID 42 (I): HA 3.690 3.690 3.671 0.019 RESID 42 (I): C 174.200 174.200 178.039 -3.839 RESID 42 (I): CA 61.300 61.300 65.012 -3.712 RESID 42 (I): CB 35.800 35.800 37.954 -2.154 RESID 42 (I): H 7.770 7.770 8.233 -0.463 RESID 43 (E): N 118.700 118.700 118.529 0.171 RESID 43 (E): HA 4.050 4.050 4.230 -0.180 RESID 43 (E): C 175.300 175.300 177.727 -2.427 RESID 43 (E): CA 56.300 56.300 58.627 -2.327 RESID 43 (E): CB 28.200 28.200 30.428 -2.228 RESID 43 (E): H 7.600 7.600 8.246 -0.646 RESID 44 (K): N 114.600 114.600 115.231 -0.631 RESID 44 (K): HA 4.450 4.450 4.609 -0.159 RESID 44 (K): C 174.500 174.500 175.577 -1.077 RESID 44 (K): CA 53.800 53.800 56.320 -2.520 RESID 44 (K): CB 32.700 32.700 35.258 -2.558 RESID 44 (K): H 8.860 8.860 8.577 0.283 RESID 45 (G): N 108.700 108.700 108.186 0.514 RESID 45 (G): C 171.000 171.000 174.948 -3.948 RESID 45 (G): CA 41.300 41.300 44.542 -3.242 RESID 45 (G): H 7.690 7.690 7.477 0.213 RESID 46 (E): N 120.800 120.800 122.459 -1.659 RESID 46 (E): HA 3.440 3.440 3.948 -0.508 RESID 46 (E): C 175.800 175.800 178.053 -2.253 RESID 46 (E): CA 58.300 58.300 59.269 -0.969 RESID 46 (E): CB 27.100 27.100 29.463 -2.364 RESID 46 (E): H 8.900 8.900 8.994 -0.094 RESID 47 (E): N 118.700 118.700 116.608 2.092 RESID 47 (E): HA 3.940 3.940 4.087 -0.147 RESID 47 (E): C 174.300 174.300 177.088 -2.788 RESID 47 (E): CA 55.900 55.900 57.273 -1.373 RESID 47 (E): CB 25.500 25.500 28.645 -3.145 RESID 47 (E): H 9.530 9.530 8.643 0.887 RESID 48 (H): N 117.500 117.500 116.530 0.970 RESID 48 (H): HA 4.870 4.870 4.808 0.062 RESID 48 (H): C 173.300 173.300 175.047 -1.747 RESID 48 (H): CA 53.100 53.100 55.562 -2.462 RESID 48 (H): CB 28.900 28.900 31.253 -2.353 RESID 48 (H): H 7.500 7.500 7.648 -0.148 RESID 49 (C): N 116.100 116.100 120.277 -4.177 RESID 49 (C): HA 5.050 5.050 4.912 0.138 RESID 49 (C): C 173.700 173.700 176.029 -2.329 RESID 49 (C): CA 51.700 51.700 58.031 -6.330 RESID 49 (C): CB 39.500 39.500 26.049 13.451 RESID 49 (C): H 7.460 7.460 8.044 -0.584 RESID 50 (G): N 112.900 112.900 109.767 3.133 RESID 50 (G): C 172.500 172.500 176.052 -3.552 RESID 50 (G): CA 45.300 45.300 47.533 -2.233 RESID 50 (G): H 9.150 9.150 8.735 0.415 RESID 51 (H): C 175.400 175.400 177.416 -2.016 RESID 51 (H): CA 56.400 56.400 56.506 -0.106 RESID 51 (H): CB 26.000 26.000 29.209 -3.209 RESID 52 (L): N 122.000 122.000 121.663 0.337 RESID 52 (L): HA 4.110 4.110 4.250 -0.140 RESID 52 (L): C 177.700 177.700 178.661 -0.961 RESID 52 (L): CA 53.800 53.800 57.025 -3.225 RESID 52 (L): CB 39.500 39.500 41.283 -1.783 RESID 52 (L): H 6.810 6.810 7.883 -1.073 RESID 53 (I): N 124.200 124.200 120.735 3.465 RESID 53 (I): HA 3.430 3.430 3.046 0.384 RESID 53 (I): C 176.100 176.100 178.121 -2.021 RESID 53 (I): CA 63.200 63.200 65.513 -2.313 RESID 53 (I): CB 35.900 35.900 37.756 -1.856 RESID 53 (I): H 8.170 8.170 8.365 -0.195 RESID 54 (E): N 120.600 120.600 119.914 0.686 RESID 54 (E): HA 4.030 4.030 3.852 0.178 RESID 54 (E): C 175.400 175.400 178.649 -3.249 RESID 54 (E): CA 56.100 56.100 59.818 -3.718 RESID 54 (E): CB 26.000 26.000 29.597 -3.597 RESID 54 (E): H 8.380 8.380 8.252 0.128 RESID 55 (A): N 120.800 120.800 121.097 -0.297 RESID 55 (A): HA 4.120 4.120 4.037 0.083 RESID 55 (A): C 177.900 177.900 179.822 -1.922 RESID 55 (A): CA 52.200 52.200 55.344 -3.144 RESID 55 (A): CB 15.100 15.100 18.180 -3.080 RESID 55 (A): H 7.880 7.880 8.002 -0.122 RESID 56 (H): N 117.400 117.400 116.855 0.545 RESID 56 (H): HA 4.300 4.300 4.372 -0.072 RESID 56 (H): C 173.500 173.500 177.303 -3.803 RESID 56 (H): CA 57.000 57.000 58.314 -1.314 RESID 56 (H): CB 28.300 28.300 29.341 -1.041 RESID 56 (H): H 7.640 7.640 8.382 -0.742 RESID 57 (K): N 119.200 119.200 120.764 -1.564 RESID 57 (K): HA 3.600 3.600 4.103 -0.503 RESID 57 (K): C 176.200 176.200 179.004 -2.804 RESID 57 (K): CA 57.600 57.600 59.199 -1.599 RESID 57 (K): CB 29.500 29.500 31.600 -2.100 RESID 57 (K): H 7.620 7.620 8.362 -0.742 RESID 58 (E): N 118.400 118.400 120.378 -1.978 RESID 58 (E): HA 3.970 3.970 4.024 -0.054 RESID 58 (E): C 176.200 176.200 178.878 -2.678 RESID 58 (E): CA 56.200 56.200 59.106 -2.906 RESID 58 (E): CB 26.300 26.300 29.368 -3.068 RESID 58 (E): H 8.490 8.490 8.277 0.213 RESID 59 (S): N 116.100 116.100 115.263 0.837 RESID 59 (S): HA 4.150 4.150 4.211 -0.061 RESID 59 (S): CA 58.400 58.400 61.328 -2.928 RESID 59 (S): CB 60.300 60.300 63.245 -2.945 RESID 59 (S): H 7.790 7.790 8.210 -0.420 RESID 60 (M): N 117.500 117.500 118.565 -1.065 RESID 60 (M): HA 4.170 4.170 4.263 -0.093 RESID 60 (M): C 176.400 176.400 178.321 -1.921 RESID 60 (M): CA 54.400 54.400 57.030 -2.630 RESID 60 (M): CB 29.100 29.100 32.913 -3.813 RESID 60 (M): H 7.880 7.880 8.169 -0.289 RESID 61 (R): N 121.300 121.300 121.465 -0.165 RESID 61 (R): HA 4.170 4.170 3.999 0.171 RESID 61 (R): C 177.500 177.500 178.379 -0.879 RESID 61 (R): CA 56.100 56.100 59.313 -3.213 RESID 61 (R): CB 27.500 27.500 30.232 -2.732 RESID 61 (R): H 8.290 8.290 8.211 0.079 RESID 62 (A): N 123.200 123.200 122.319 0.881 RESID 62 (A): HA 4.070 4.070 4.143 -0.073 RESID 62 (A): C 176.400 176.400 178.413 -2.013 RESID 62 (A): CA 51.500 51.500 54.036 -2.536 RESID 62 (A): CB 15.100 15.100 18.378 -3.278 RESID 62 (A): H 7.950 7.950 8.001 -0.051 RESID 63 (L): N 117.500 117.500 117.457 0.043 RESID 63 (L): HA 4.200 4.200 4.219 -0.019 RESID 63 (L): C 174.400 174.400 177.590 -3.190 RESID 63 (L): CA 52.900 52.900 54.648 -1.748 RESID 63 (L): CB 39.800 39.800 40.986 -1.186 RESID 63 (L): H 7.450 7.450 7.541 -0.091 RESID 64 (G): N 106.300 106.300 108.116 -1.816 RESID 64 (G): C 171.400 171.400 175.393 -3.993 RESID 64 (G): CA 42.100 42.100 46.301 -4.201 RESID 64 (G): H 7.780 7.780 7.993 -0.213 RESID 65 (F): N 119.800 119.800 116.478 3.322 RESID 65 (F): HA 4.470 4.470 4.772 -0.302 RESID 65 (F): C 172.300 172.300 176.006 -3.706 RESID 65 (F): CA 54.900 54.900 55.409 -0.509 RESID 65 (F): CB 36.900 36.900 38.497 -1.597 RESID 65 (F): H 7.840 7.840 7.486 0.354 RESID 66 (K): N 124.000 124.000 121.701 2.299 RESID 66 (K): HA 4.260 4.260 4.484 -0.224 RESID 66 (K): C 172.200 172.200 175.850 -3.650 RESID 66 (K): CA 53.200 53.200 57.407 -4.207 RESID 66 (K): CB 29.300 29.300 33.450 -4.150 RESID 66 (K): H 8.370 8.370 8.270 0.100 N HA C CA CB H RESID 5 (M): 0.230 ----- -3.030 -2.451 -3.107 -0.126 RESID 6 (P): ----- -0.400 ----- -2.780 -2.994 ----- RESID 7 (G): 4.060 ----- -2.724 -2.123 ----- 0.210 RESID 8 (L): -1.416 -0.264 -2.089 -1.149 -0.266 -0.069 RESID 9 (V): -5.204 0.091 -2.873 -2.976 -0.354 0.021 RESID 10 (D): -2.315 -0.092 -2.687 -2.729 -2.436 0.220 RESID 11 (S): -2.969 -0.250 -3.586 -2.163 -3.270 -0.355 RESID 12 (N): 2.550 -0.656 -3.537 4.858 -1.409 -0.288 RESID 13 (P): ----- -0.169 ----- -1.978 -2.871 ----- RESID 14 (A): 2.168 0.135 -4.499 -3.695 -3.362 0.020 RESID 16 (P): ----- -0.327 ----- -2.591 -3.370 ----- RESID 17 (E): -0.101 -0.409 -1.010 -1.478 -4.639 0.129 RESID 18 (S): 0.107 -0.334 -2.757 -2.210 -4.110 0.076 RESID 19 (Q): 2.713 -0.149 -2.739 -3.772 -2.669 -0.256 RESID 20 (E): 2.936 -0.227 -1.443 -0.670 -3.889 0.449 RESID 21 (K): 0.026 0.073 -3.075 -4.190 -2.801 -0.411 RESID 22 (K): -4.704 -0.180 -3.392 -2.153 -3.953 -0.273 RESID 23 (P): ----- -0.053 ----- -2.403 -3.067 ----- RESID 24 (L): -1.284 -0.235 -2.291 -2.766 -3.461 0.048 RESID 25 (K): -1.048 ----- -2.996 -2.790 -3.216 -0.062 RESID 28 (C): ----- ----- ----- -13.728 4.386 ----- RESID 29 (A): 2.656 -0.463 -3.405 -1.911 -3.477 0.355 RESID 30 (S): -2.697 -0.770 -0.493 -3.184 -3.560 -0.440 RESID 31 (P): ----- -0.050 ----- -3.148 -2.708 ----- RESID 32 (E): 0.523 0.076 -1.459 -3.723 -2.565 -0.113 RESID 33 (T): -0.927 -0.096 -0.435 -3.777 -4.674 -0.388 RESID 34 (K): 4.006 -1.140 -4.096 -1.835 -1.774 0.425 RESID 35 (K): -1.351 -0.146 -2.611 -2.309 -2.358 -0.548 RESID 36 (A): -1.791 -0.163 -2.137 -2.771 -2.959 -0.741 RESID 37 (R): -1.232 -0.325 -4.401 -3.837 -2.982 -0.510 RESID 38 (D): 0.767 -0.101 -3.054 -2.583 -3.958 0.357 RESID 39 (A): -1.039 -0.068 -2.789 -3.276 -3.055 -0.048 RESID 40 (C): -0.396 -0.017 -3.149 -4.922 10.283 -0.706 RESID 41 (I): 0.471 -0.724 -2.218 -1.717 -2.706 -0.357 RESID 42 (I): -0.605 0.019 -3.839 -3.712 -2.154 -0.463 RESID 43 (E): 0.171 -0.180 -2.427 -2.327 -2.228 -0.646 RESID 44 (K): -0.631 -0.159 -1.077 -2.520 -2.558 0.283 RESID 45 (G): 0.514 ----- -3.948 -3.242 ----- 0.213 RESID 46 (E): -1.659 -0.508 -2.253 -0.969 -2.364 -0.094 RESID 47 (E): 2.092 -0.147 -2.788 -1.373 -3.145 0.887 RESID 48 (H): 0.970 0.062 -1.747 -2.462 -2.353 -0.148 RESID 49 (C): -4.177 0.138 -2.329 -6.330 13.451 -0.584 RESID 50 (G): 3.133 ----- -3.552 -2.233 ----- 0.415 RESID 51 (H): ----- ----- -2.016 -0.106 -3.209 ----- RESID 52 (L): 0.337 -0.140 -0.961 -3.225 -1.783 -1.073 RESID 53 (I): 3.465 0.384 -2.021 -2.313 -1.856 -0.195 RESID 54 (E): 0.686 0.178 -3.249 -3.718 -3.597 0.128 RESID 55 (A): -0.297 0.083 -1.922 -3.144 -3.080 -0.122 RESID 56 (H): 0.545 -0.072 -3.803 -1.314 -1.041 -0.742 RESID 57 (K): -1.564 -0.503 -2.804 -1.599 -2.100 -0.742 RESID 58 (E): -1.978 -0.054 -2.678 -2.906 -3.068 0.213 RESID 59 (S): 0.837 -0.061 ----- -2.928 -2.945 -0.420 RESID 60 (M): -1.065 -0.093 -1.921 -2.630 -3.813 -0.289 RESID 61 (R): -0.165 0.171 -0.879 -3.213 -2.732 0.079 RESID 62 (A): 0.881 -0.073 -2.013 -2.536 -3.278 -0.051 RESID 63 (L): 0.043 -0.019 -3.190 -1.748 -1.186 -0.091 RESID 64 (G): -1.816 ----- -3.993 -4.201 ----- -0.213 RESID 65 (F): 3.322 -0.302 -3.706 -0.509 -1.597 0.354 RESID 66 (K): 2.299 -0.224 -3.650 -4.207 -4.150 0.100 DATA CS_STAT_INFO N RMS: 2.143 ppm Count: 53 Average Difference: 0.068 +/- 2.162 ppm DATA CS_STAT_INFO HA RMS: 0.328 ppm Count: 60 Average Difference: 0.119 +/- 0.309 ppm DATA CS_STAT_INFO C RMS: 2.832 ppm Count: 53 Average Difference: 2.659 +/- 0.984 ppm DATA CS_STAT_INFO CA RMS: 3.402 ppm Count: 60 Average Difference: 2.731 +/- 2.047 ppm DATA CS_STAT_INFO CB RMS: 3.715 ppm Count: 56 Average Difference: 2.165 +/- 3.047 ppm DATA CS_STAT_INFO HN RMS: 0.401 ppm Count: 53 Average Difference: 0.133 +/- 0.382 ppm